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 2a2u_1_B DATA FIRST_RESID 1 DATA SEQUENCE EEASSTRGNL DVAKLNGDWF SIVVASNKRE KIEENGSMRV FMQHIDVLEN DATA SEQUENCE SLGFKFRIKE NGEcRELYLV AYKTPEDGEY FVEYDGGNTF TILKTDYDRY DATA SEQUENCE VMFHLINFKN GETFQLMVLY GRTKDLSSDI KEKFAKLCEA HGITRDNIID DATA SEQUENCE LTKTDRcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.475 56.400 0.125 0.000 0.976 1 E CB 0.000 29.757 29.700 0.095 0.000 0.812 2 E N 1.403 121.622 120.200 0.031 0.000 2.338 2 E HA 0.524 4.874 4.350 0.000 0.000 0.272 2 E C -0.508 176.067 176.600 -0.041 0.000 1.029 2 E CA 0.219 56.595 56.400 -0.039 0.000 0.872 2 E CB 1.613 31.330 29.700 0.029 0.000 1.015 2 E HN 0.322 nan 8.360 nan 0.000 0.417 3 A N 2.431 125.162 122.820 -0.149 0.000 2.524 3 A HA 0.809 5.129 4.320 0.000 0.000 0.286 3 A C -0.955 176.568 177.584 -0.102 0.000 1.203 3 A CA -0.600 51.389 52.037 -0.079 0.000 0.736 3 A CB 2.358 21.337 19.000 -0.035 0.000 1.322 3 A HN 0.411 nan 8.150 nan 0.000 0.424 4 S N -1.544 114.133 115.700 -0.039 0.000 2.560 4 S HA 0.431 4.901 4.470 0.000 0.000 0.283 4 S C 0.712 175.324 174.600 0.019 0.000 1.141 4 S CA 0.371 58.554 58.200 -0.030 0.000 0.902 4 S CB 1.091 64.286 63.200 -0.009 0.000 1.104 4 S HN 2.008 nan 8.310 nan 0.000 0.454 5 S N 2.627 118.351 115.700 0.040 0.000 2.368 5 S HA -0.114 4.356 4.470 0.000 0.000 0.224 5 S C 2.048 176.689 174.600 0.068 0.000 1.029 5 S CA 2.009 60.263 58.200 0.089 0.000 0.988 5 S CB -1.316 61.986 63.200 0.170 0.000 0.838 5 S HN 1.138 nan 8.310 nan 0.000 0.462 6 T N 0.275 114.866 114.554 0.061 0.000 2.737 6 T HA -0.030 4.320 4.350 0.000 0.000 0.265 6 T C 1.989 176.710 174.700 0.035 0.000 1.038 6 T CA 1.046 63.176 62.100 0.050 0.000 1.144 6 T CB -0.596 68.304 68.868 0.053 0.000 0.866 6 T HN 0.407 nan 8.240 nan 0.000 0.434 7 R N 1.543 122.062 120.500 0.031 0.000 2.152 7 R HA 0.079 4.419 4.340 0.000 0.000 0.232 7 R C 1.246 177.563 176.300 0.029 0.000 1.117 7 R CA 0.801 56.917 56.100 0.026 0.000 0.981 7 R CB -0.822 29.492 30.300 0.023 0.000 0.870 7 R HN 0.697 nan 8.270 nan 0.000 0.451 8 G N 1.520 110.341 108.800 0.036 0.000 2.422 8 G HA2 -0.234 3.726 3.960 0.000 0.000 0.290 8 G HA3 -0.234 3.726 3.960 0.000 0.000 0.290 8 G C -0.305 174.620 174.900 0.042 0.000 1.059 8 G CA 0.425 45.548 45.100 0.038 0.000 1.242 8 G HN 0.632 nan 8.290 nan 0.000 0.520 9 N N -1.548 117.185 118.700 0.055 0.000 1.872 9 N HA 0.036 4.776 4.740 0.000 0.000 0.223 9 N C 0.389 175.959 175.510 0.100 0.000 1.424 9 N CA 0.115 53.204 53.050 0.065 0.000 0.710 9 N CB -0.095 38.425 38.487 0.055 0.000 1.074 9 N HN 0.824 nan 8.380 nan 0.000 0.544 10 L N 1.779 123.065 121.223 0.106 0.000 2.467 10 L HA 0.396 4.736 4.340 0.000 0.000 0.270 10 L C -0.333 176.654 176.870 0.195 0.000 1.205 10 L CA 0.580 55.518 54.840 0.165 0.000 0.828 10 L CB 0.555 42.681 42.059 0.112 0.000 1.101 10 L HN 0.143 nan 8.230 nan 0.000 0.479 11 D N 2.733 123.311 120.400 0.297 0.000 2.412 11 D HA 0.070 4.710 4.640 0.000 0.000 0.276 11 D C 0.749 177.173 176.300 0.206 0.000 1.196 11 D CA -0.181 53.912 54.000 0.154 0.000 0.905 11 D CB 0.930 41.715 40.800 -0.024 0.000 1.081 11 D HN 0.364 nan 8.370 nan 0.000 0.502 12 V N 3.339 123.367 119.914 0.190 0.000 2.660 12 V HA -0.263 3.857 4.120 0.000 0.000 0.257 12 V C 2.083 178.258 176.094 0.135 0.000 1.088 12 V CA 2.593 65.001 62.300 0.180 0.000 1.106 12 V CB -0.404 31.531 31.823 0.186 0.000 0.686 12 V HN 0.590 nan 8.190 nan 0.000 0.481 13 A N -0.510 122.364 122.820 0.090 0.000 1.978 13 A HA -0.245 4.075 4.320 0.000 0.000 0.220 13 A C 2.165 179.776 177.584 0.046 0.000 1.170 13 A CA 1.981 54.050 52.037 0.053 0.000 0.636 13 A CB -0.467 18.547 19.000 0.022 0.000 0.810 13 A HN 0.633 nan 8.150 nan 0.000 0.448 14 K N -0.411 120.005 120.400 0.028 0.000 2.486 14 K HA 0.187 4.507 4.320 0.000 0.000 0.194 14 K C 1.064 177.800 176.600 0.228 0.000 1.033 14 K CA 0.280 56.579 56.287 0.020 0.000 1.004 14 K CB -0.142 32.177 32.500 -0.301 0.000 0.798 14 K HN 0.472 nan 8.250 nan 0.000 0.495 15 L N 0.433 121.818 121.223 0.271 0.000 2.554 15 L HA 0.000 4.340 4.340 0.000 0.000 0.226 15 L C 0.475 177.557 176.870 0.352 0.000 1.137 15 L CA -0.062 55.001 54.840 0.371 0.000 0.863 15 L CB -0.424 41.737 42.059 0.170 0.000 0.985 15 L HN 0.188 nan 8.230 nan 0.000 0.451 16 N N 0.322 119.116 118.700 0.157 0.000 2.412 16 N HA 0.304 5.044 4.740 0.000 0.000 0.254 16 N C 0.349 175.844 175.510 -0.025 0.000 1.232 16 N CA 0.889 53.965 53.050 0.044 0.000 0.880 16 N CB 0.421 38.930 38.487 0.037 0.000 1.076 16 N HN 0.246 nan 8.380 nan 0.000 0.458 17 G N 1.704 110.330 108.800 -0.289 0.000 2.331 17 G HA2 -0.130 3.830 3.960 0.000 0.000 0.402 17 G HA3 -0.130 3.830 3.960 0.000 0.000 0.402 17 G C -1.798 172.733 174.900 -0.615 0.000 1.275 17 G CA -0.903 43.969 45.100 -0.380 0.000 1.003 17 G HN 0.512 nan 8.290 nan 0.000 0.500 18 D N -0.132 120.050 120.400 -0.364 0.000 2.304 18 D HA 0.539 5.179 4.640 0.000 0.000 0.250 18 D C -0.615 175.330 176.300 -0.591 0.000 1.107 18 D CA 0.822 54.639 54.000 -0.306 0.000 0.885 18 D CB 1.026 41.722 40.800 -0.173 0.000 1.192 18 D HN 0.368 nan 8.370 nan 0.000 0.436 19 W N 1.046 122.131 121.300 -0.359 0.000 3.031 19 W HA 0.470 5.130 4.660 -0.000 0.000 0.337 19 W C -0.807 175.420 176.519 -0.487 0.000 1.187 19 W CA -0.782 56.407 57.345 -0.260 0.000 1.166 19 W CB 1.194 30.516 29.460 -0.231 0.000 1.437 19 W HN 0.150 nan 8.180 nan 0.000 0.551 20 F N 0.694 120.781 119.950 0.228 0.000 2.563 20 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 20 F C 0.374 176.312 175.800 0.230 0.000 1.076 20 F CA -1.120 56.969 58.000 0.150 0.000 0.921 20 F CB 1.932 41.004 39.000 0.120 0.000 1.209 20 F HN -0.033 nan 8.300 nan 0.000 0.462 21 S N 2.933 118.881 115.700 0.413 0.000 2.474 21 S HA 0.305 4.775 4.470 0.000 0.000 0.276 21 S C 0.803 175.607 174.600 0.340 0.000 1.227 21 S CA -0.422 58.057 58.200 0.465 0.000 1.050 21 S CB 0.360 63.828 63.200 0.447 0.000 0.939 21 S HN 0.365 nan 8.310 nan 0.000 0.490 22 I N 2.795 123.518 120.570 0.255 0.000 3.132 22 I HA 0.241 4.411 4.170 0.000 0.000 0.255 22 I C 0.364 176.512 176.117 0.052 0.000 1.118 22 I CA 0.786 62.159 61.300 0.123 0.000 1.463 22 I CB -0.485 37.560 38.000 0.075 0.000 1.356 22 I HN 0.279 nan 8.210 nan 0.000 0.463 23 V N 2.824 122.704 119.914 -0.057 0.000 2.686 23 V HA 0.497 4.617 4.120 0.000 0.000 0.306 23 V C -0.551 175.523 176.094 -0.033 0.000 1.065 23 V CA -0.850 61.429 62.300 -0.034 0.000 0.894 23 V CB 2.612 34.406 31.823 -0.048 0.000 1.004 23 V HN 0.099 nan 8.190 nan 0.000 0.424 24 V N 1.264 121.242 119.914 0.107 0.000 2.680 24 V HA 1.074 5.194 4.120 0.000 0.000 0.309 24 V C -0.199 176.006 176.094 0.185 0.000 1.052 24 V CA -0.723 61.651 62.300 0.124 0.000 0.908 24 V CB 1.671 33.532 31.823 0.065 0.000 1.001 24 V HN 1.388 nan 8.190 nan 0.000 0.431 25 A N 2.713 125.648 122.820 0.192 0.000 2.459 25 A HA 0.911 5.231 4.320 0.000 0.000 0.296 25 A C -0.552 177.083 177.584 0.086 0.000 1.039 25 A CA -0.106 52.005 52.037 0.125 0.000 0.698 25 A CB 1.844 20.900 19.000 0.093 0.000 1.261 25 A HN 1.737 nan 8.150 nan 0.000 0.405 26 S N 1.002 116.737 115.700 0.059 0.000 2.543 26 S HA 0.390 4.860 4.470 0.000 0.000 0.273 26 S C -0.019 174.595 174.600 0.023 0.000 1.152 26 S CA -0.558 57.682 58.200 0.065 0.000 0.910 26 S CB 1.240 64.478 63.200 0.063 0.000 1.105 26 S HN 0.611 nan 8.310 nan 0.000 0.465 27 N N 2.050 120.773 118.700 0.039 0.000 2.396 27 N HA 0.022 4.762 4.740 0.000 0.000 0.180 27 N C 0.462 175.949 175.510 -0.040 0.000 1.028 27 N CA 0.700 53.757 53.050 0.012 0.000 0.893 27 N CB -0.095 38.414 38.487 0.036 0.000 0.967 27 N HN 0.581 nan 8.380 nan 0.000 0.440 28 K N 1.360 121.699 120.400 -0.102 0.000 2.502 28 K HA 0.170 4.490 4.320 0.000 0.000 0.244 28 K C 1.123 177.577 176.600 -0.244 0.000 1.249 28 K CA -0.169 55.973 56.287 -0.241 0.000 1.193 28 K CB 0.045 32.221 32.500 -0.539 0.000 1.674 28 K HN -0.053 nan 8.250 nan 0.000 0.302 29 R N 0.951 121.374 120.500 -0.130 0.000 2.174 29 R HA -0.255 4.085 4.340 0.000 0.000 0.253 29 R C 1.662 177.899 176.300 -0.105 0.000 1.165 29 R CA 2.087 58.132 56.100 -0.091 0.000 0.984 29 R CB 0.038 30.307 30.300 -0.052 0.000 0.873 29 R HN 0.646 nan 8.270 nan 0.000 0.456 30 E N 0.412 120.532 120.200 -0.133 0.000 2.171 30 E HA -0.236 4.114 4.350 0.000 0.000 0.197 30 E C 1.270 177.790 176.600 -0.134 0.000 0.997 30 E CA 1.239 57.567 56.400 -0.121 0.000 0.810 30 E CB 0.165 29.786 29.700 -0.132 0.000 0.738 30 E HN 0.174 nan 8.360 nan 0.000 0.467 31 K N 0.557 120.832 120.400 -0.209 0.000 2.103 31 K HA -0.101 4.219 4.320 0.000 0.000 0.204 31 K C 2.260 178.803 176.600 -0.095 0.000 1.052 31 K CA 1.300 57.471 56.287 -0.193 0.000 0.945 31 K CB -0.271 32.002 32.500 -0.377 0.000 0.722 31 K HN 0.498 nan 8.250 nan 0.000 0.443 32 I N -1.738 118.786 120.570 -0.077 0.000 3.793 32 I HA 0.142 4.312 4.170 0.000 0.000 0.315 32 I C 0.427 176.538 176.117 -0.010 0.000 1.275 32 I CA -0.189 61.093 61.300 -0.030 0.000 1.214 32 I CB 0.043 38.042 38.000 -0.003 0.000 1.018 32 I HN -0.123 nan 8.210 nan 0.000 0.439 33 E N 1.906 122.094 120.200 -0.020 0.000 2.359 33 E HA 0.151 4.501 4.350 0.000 0.000 0.255 33 E C -0.165 176.443 176.600 0.013 0.000 1.191 33 E CA -0.741 55.661 56.400 0.003 0.000 0.952 33 E CB 0.617 30.311 29.700 -0.009 0.000 1.152 33 E HN 0.194 nan 8.360 nan 0.000 0.496 34 E N 1.151 121.370 120.200 0.032 0.000 2.568 34 E HA -0.184 4.166 4.350 0.000 0.000 0.262 34 E C -0.425 176.188 176.600 0.022 0.000 0.961 34 E CA 0.607 57.033 56.400 0.045 0.000 0.945 34 E CB -0.035 29.692 29.700 0.045 0.000 0.924 34 E HN 0.491 nan 8.360 nan 0.000 0.467 35 N N 1.427 120.143 118.700 0.027 0.000 2.863 35 N HA -0.155 4.585 4.740 0.000 0.000 0.245 35 N C -0.194 175.311 175.510 -0.008 0.000 1.001 35 N CA 1.229 54.287 53.050 0.013 0.000 0.901 35 N CB -1.538 36.955 38.487 0.010 0.000 1.124 35 N HN 0.545 nan 8.380 nan 0.000 0.582 36 G N 0.182 108.971 108.800 -0.018 0.000 2.390 36 G HA2 0.358 4.318 3.960 0.000 0.000 0.270 36 G HA3 0.358 4.318 3.960 0.000 0.000 0.270 36 G C 1.051 175.939 174.900 -0.021 0.000 1.211 36 G CA 0.373 45.451 45.100 -0.036 0.000 0.842 36 G HN 0.233 nan 8.290 nan 0.000 0.519 37 S N 2.395 118.088 115.700 -0.010 0.000 2.419 37 S HA -0.144 4.326 4.470 0.000 0.000 0.233 37 S C 1.932 176.620 174.600 0.146 0.000 1.016 37 S CA 0.924 59.154 58.200 0.051 0.000 0.974 37 S CB -0.121 63.040 63.200 -0.064 0.000 0.786 37 S HN 0.371 nan 8.310 nan 0.000 0.492 38 M N 0.866 120.509 119.600 0.071 0.000 2.556 38 M HA 0.247 4.727 4.480 0.000 0.000 0.245 38 M C 1.322 177.572 176.300 -0.083 0.000 1.128 38 M CA 0.314 55.636 55.300 0.037 0.000 1.069 38 M CB -1.054 31.599 32.600 0.090 0.000 1.469 38 M HN 0.362 nan 8.290 nan 0.000 0.494 39 R N 2.659 123.094 120.500 -0.109 0.000 3.247 39 R HA 0.263 4.603 4.340 0.000 0.000 0.212 39 R C -0.685 175.327 176.300 -0.480 0.000 1.604 39 R CA -0.091 55.883 56.100 -0.210 0.000 1.279 39 R CB -0.366 29.845 30.300 -0.149 0.000 1.277 39 R HN 0.102 nan 8.270 nan 0.000 0.669 40 V N 0.717 120.383 119.914 -0.414 0.000 2.532 40 V HA 0.545 4.665 4.120 0.000 0.000 0.295 40 V C -0.717 175.172 176.094 -0.341 0.000 1.041 40 V CA -0.885 61.145 62.300 -0.451 0.000 0.926 40 V CB 1.278 32.795 31.823 -0.509 0.000 0.992 40 V HN 0.272 nan 8.190 nan 0.000 0.457 41 F N 4.956 124.989 119.950 0.138 0.000 2.291 41 F HA 0.625 5.152 4.527 -0.000 0.000 0.368 41 F C 0.306 176.162 175.800 0.093 0.000 1.085 41 F CA -1.242 56.829 58.000 0.118 0.000 1.165 41 F CB 0.995 40.067 39.000 0.120 0.000 1.429 41 F HN 0.572 nan 8.300 nan 0.000 0.503 42 M N 2.542 122.210 119.600 0.112 0.000 2.252 42 M HA 0.052 4.532 4.480 0.000 0.000 0.321 42 M C 0.658 176.916 176.300 -0.071 0.000 1.070 42 M CA 1.160 56.402 55.300 -0.098 0.000 1.143 42 M CB 0.507 32.713 32.600 -0.657 0.000 1.498 42 M HN 0.752 nan 8.290 nan 0.000 0.445 43 Q N 0.410 120.163 119.800 -0.078 0.000 2.546 43 Q HA 0.188 4.528 4.340 0.000 0.000 0.226 43 Q C -0.561 175.394 176.000 -0.075 0.000 0.769 43 Q CA -0.020 55.701 55.803 -0.137 0.000 0.954 43 Q CB 0.977 29.699 28.738 -0.025 0.000 1.319 43 Q HN 0.819 nan 8.270 nan 0.000 0.534 44 H N -0.654 118.369 119.070 -0.077 0.000 3.046 44 H HA 0.528 5.084 4.556 0.000 0.000 0.363 44 H C -1.831 173.481 175.328 -0.028 0.000 1.203 44 H CA -0.497 55.539 56.048 -0.019 0.000 1.169 44 H CB 1.388 31.141 29.762 -0.016 0.000 1.851 44 H HN -0.018 nan 8.280 nan 0.000 0.546 45 I N 3.623 123.978 120.570 -0.358 0.000 2.436 45 I HA 0.243 4.413 4.170 0.000 0.000 0.289 45 I C -0.867 175.063 176.117 -0.311 0.000 1.010 45 I CA -0.711 60.355 61.300 -0.390 0.000 1.098 45 I CB 1.640 39.417 38.000 -0.372 0.000 1.266 45 I HN 0.527 nan 8.210 nan 0.000 0.434 46 D N 5.913 126.221 120.400 -0.154 0.000 2.192 46 D HA 0.325 4.965 4.640 0.000 0.000 0.246 46 D C -0.602 175.668 176.300 -0.050 0.000 1.042 46 D CA -0.261 53.758 54.000 0.032 0.000 0.847 46 D CB 3.126 44.055 40.800 0.214 0.000 1.186 46 D HN 0.049 nan 8.370 nan 0.000 0.461 47 V N 4.106 124.024 119.914 0.007 0.000 2.318 47 V HA 0.292 4.412 4.120 0.000 0.000 0.271 47 V C 0.581 176.709 176.094 0.056 0.000 1.030 47 V CA -0.354 61.956 62.300 0.017 0.000 0.844 47 V CB 0.536 32.380 31.823 0.035 0.000 1.015 47 V HN 0.306 nan 8.190 nan 0.000 0.460 48 L N 2.698 123.964 121.223 0.071 0.000 2.491 48 L HA 0.646 4.986 4.340 0.000 0.000 0.264 48 L C 0.382 177.317 176.870 0.108 0.000 1.053 48 L CA -1.138 53.758 54.840 0.093 0.000 0.858 48 L CB 0.639 42.764 42.059 0.109 0.000 1.519 48 L HN 0.318 nan 8.230 nan 0.000 0.508 49 E N 2.092 122.360 120.200 0.114 0.000 2.220 49 E HA 0.035 4.385 4.350 0.000 0.000 0.272 49 E C -0.410 176.281 176.600 0.153 0.000 1.099 49 E CA 0.151 56.620 56.400 0.116 0.000 0.907 49 E CB 0.131 29.890 29.700 0.099 0.000 1.022 49 E HN 0.503 nan 8.360 nan 0.000 0.428 50 N N 1.303 120.091 118.700 0.148 0.000 2.708 50 N HA -0.200 4.540 4.740 0.000 0.000 0.251 50 N C -0.470 175.196 175.510 0.259 0.000 1.123 50 N CA 1.447 54.599 53.050 0.170 0.000 0.739 50 N CB -1.182 37.391 38.487 0.142 0.000 1.113 50 N HN 0.577 nan 8.380 nan 0.000 0.561 51 S N -1.728 114.127 115.700 0.259 0.000 2.661 51 S HA 0.782 5.252 4.470 0.000 0.000 0.268 51 S C -1.018 173.680 174.600 0.162 0.000 1.162 51 S CA -1.092 57.267 58.200 0.265 0.000 0.817 51 S CB 2.409 65.709 63.200 0.166 0.000 1.141 51 S HN 0.086 nan 8.310 nan 0.000 0.477 52 L N 0.625 121.891 121.223 0.072 0.000 2.408 52 L HA 0.780 5.120 4.340 0.000 0.000 0.268 52 L C 0.287 177.040 176.870 -0.195 0.000 0.986 52 L CA -0.734 54.028 54.840 -0.130 0.000 0.820 52 L CB 2.306 44.199 42.059 -0.277 0.000 1.303 52 L HN 1.038 nan 8.230 nan 0.000 0.411 53 G N 1.453 110.075 108.800 -0.296 0.000 2.371 53 G HA2 0.694 4.654 3.960 0.000 0.000 0.326 53 G HA3 0.694 4.654 3.960 0.000 0.000 0.326 53 G C -1.411 173.022 174.900 -0.779 0.000 1.127 53 G CA -0.212 44.697 45.100 -0.318 0.000 0.885 53 G HN 0.283 nan 8.290 nan 0.000 0.477 54 F N 0.689 120.154 119.950 -0.810 0.000 2.499 54 F HA 0.434 4.961 4.527 -0.000 0.000 0.333 54 F C 0.388 175.854 175.800 -0.558 0.000 1.138 54 F CA -0.842 56.830 58.000 -0.546 0.000 0.945 54 F CB 2.688 41.425 39.000 -0.438 0.000 1.181 54 F HN 0.289 nan 8.300 nan 0.000 0.435 55 K N 5.524 125.856 120.400 -0.113 0.000 2.263 55 K HA 0.637 4.957 4.320 0.000 0.000 0.272 55 K C -1.417 175.273 176.600 0.149 0.000 1.033 55 K CA -0.351 55.979 56.287 0.072 0.000 0.884 55 K CB 0.775 33.430 32.500 0.257 0.000 1.107 55 K HN 0.549 nan 8.250 nan 0.000 0.460 56 F N 0.338 120.255 119.950 -0.055 0.000 2.715 56 F HA 0.603 5.130 4.527 0.000 0.000 0.318 56 F C -1.114 174.677 175.800 -0.014 0.000 1.141 56 F CA -1.316 56.647 58.000 -0.061 0.000 0.950 56 F CB 1.050 39.962 39.000 -0.146 0.000 1.374 56 F HN 0.213 nan 8.300 nan 0.000 0.477 57 R N 1.201 121.784 120.500 0.139 0.000 2.778 57 R HA 0.817 5.157 4.340 0.000 0.000 0.277 57 R C -1.671 174.750 176.300 0.201 0.000 0.977 57 R CA -1.127 55.029 56.100 0.093 0.000 0.950 57 R CB 2.654 33.073 30.300 0.199 0.000 1.165 57 R HN 0.928 nan 8.270 nan 0.000 0.474 58 I N 0.612 121.253 120.570 0.118 0.000 2.692 58 I HA 0.224 4.394 4.170 0.000 0.000 0.293 58 I C -1.131 175.055 176.117 0.116 0.000 1.200 58 I CA -0.653 60.691 61.300 0.073 0.000 1.036 58 I CB 2.116 40.184 38.000 0.114 0.000 1.258 58 I HN 0.405 nan 8.210 nan 0.000 0.421 59 K N 6.433 126.920 120.400 0.145 0.000 2.219 59 K HA 0.287 4.607 4.320 0.000 0.000 0.280 59 K C -0.888 175.766 176.600 0.090 0.000 1.104 59 K CA -0.219 56.161 56.287 0.155 0.000 0.925 59 K CB 0.420 33.059 32.500 0.232 0.000 1.261 59 K HN 0.482 nan 8.250 nan 0.000 0.445 60 E N 3.807 124.049 120.200 0.070 0.000 2.035 60 E HA 0.128 4.478 4.350 0.000 0.000 0.271 60 E C -0.816 175.809 176.600 0.043 0.000 0.953 60 E CA -0.588 55.842 56.400 0.050 0.000 0.777 60 E CB 0.589 30.316 29.700 0.044 0.000 1.104 60 E HN 0.504 nan 8.360 nan 0.000 0.408 61 N N 2.794 121.517 118.700 0.039 0.000 2.726 61 N HA -0.188 4.552 4.740 0.000 0.000 0.253 61 N C 0.590 176.122 175.510 0.037 0.000 1.059 61 N CA 0.976 54.046 53.050 0.033 0.000 0.701 61 N CB -1.174 37.327 38.487 0.024 0.000 0.899 61 N HN 1.028 nan 8.380 nan 0.000 0.548 62 G N -0.189 108.640 108.800 0.048 0.000 2.212 62 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 62 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 62 G C -0.247 174.682 174.900 0.049 0.000 1.002 62 G CA 0.989 46.118 45.100 0.049 0.000 0.729 62 G HN 0.655 nan 8.290 nan 0.000 0.517 63 E N -0.774 119.459 120.200 0.054 0.000 2.283 63 E HA 0.334 4.684 4.350 0.000 0.000 0.258 63 E C -0.287 176.350 176.600 0.062 0.000 0.893 63 E CA -0.853 55.576 56.400 0.049 0.000 0.798 63 E CB 1.221 30.941 29.700 0.034 0.000 1.242 63 E HN 0.159 nan 8.360 nan 0.000 0.414 64 c N 3.242 121.885 118.600 0.071 0.000 2.667 64 c HA 0.118 4.688 4.570 0.000 0.000 0.385 64 c C 0.932 175.052 174.090 0.050 0.000 1.299 64 c CA -0.190 56.193 56.329 0.090 0.000 1.554 64 c CB -1.639 40.929 42.510 0.097 0.000 2.275 64 c HN 0.589 nan 8.230 nan 0.000 0.588 65 R N 2.542 123.063 120.500 0.037 0.000 2.349 65 R HA 0.383 4.723 4.340 0.000 0.000 0.299 65 R C -0.174 176.088 176.300 -0.062 0.000 1.027 65 R CA -0.120 55.976 56.100 -0.007 0.000 0.958 65 R CB 0.585 30.884 30.300 -0.002 0.000 1.047 65 R HN 0.686 nan 8.270 nan 0.000 0.468 66 E N 4.299 124.449 120.200 -0.083 0.000 2.167 66 E HA 0.313 4.663 4.350 0.000 0.000 0.284 66 E C -1.207 175.263 176.600 -0.217 0.000 1.016 66 E CA -0.300 56.015 56.400 -0.141 0.000 0.817 66 E CB 0.661 30.315 29.700 -0.076 0.000 1.080 66 E HN 0.532 nan 8.360 nan 0.000 0.397 67 L N 3.610 124.566 121.223 -0.445 0.000 2.257 67 L HA 0.637 4.977 4.340 0.000 0.000 0.257 67 L C -1.292 175.358 176.870 -0.368 0.000 1.033 67 L CA -1.422 53.135 54.840 -0.471 0.000 0.835 67 L CB 1.597 43.214 42.059 -0.738 0.000 1.398 67 L HN 0.581 nan 8.230 nan 0.000 0.429 68 Y N 1.188 121.345 120.300 -0.238 0.000 2.313 68 Y HA 0.570 5.120 4.550 0.000 0.000 0.320 68 Y C -1.725 174.223 175.900 0.080 0.000 1.171 68 Y CA -0.525 57.554 58.100 -0.034 0.000 1.093 68 Y CB 1.250 39.694 38.460 -0.026 0.000 1.224 68 Y HN 0.298 nan 8.280 nan 0.000 0.421 69 L N 6.232 127.450 121.223 -0.009 0.000 2.354 69 L HA 0.778 5.118 4.340 0.000 0.000 0.269 69 L C -0.967 175.909 176.870 0.010 0.000 1.005 69 L CA -1.455 53.427 54.840 0.069 0.000 0.819 69 L CB 2.102 44.174 42.059 0.022 0.000 1.311 69 L HN 0.334 nan 8.230 nan 0.000 0.423 70 V N 1.705 121.650 119.914 0.052 0.000 2.435 70 V HA 0.675 4.795 4.120 0.000 0.000 0.290 70 V C 0.097 176.058 176.094 -0.222 0.000 1.030 70 V CA -0.485 61.781 62.300 -0.057 0.000 0.881 70 V CB 1.601 33.374 31.823 -0.083 0.000 0.983 70 V HN 0.842 nan 8.190 nan 0.000 0.445 71 A N 4.725 127.477 122.820 -0.115 0.000 2.318 71 A HA 0.833 5.153 4.320 0.000 0.000 0.324 71 A C -1.278 176.271 177.584 -0.058 0.000 1.170 71 A CA -0.423 51.616 52.037 0.003 0.000 0.810 71 A CB 0.584 19.837 19.000 0.422 0.000 1.198 71 A HN 0.694 nan 8.150 nan 0.000 0.484 72 Y N 1.006 121.504 120.300 0.329 0.000 2.352 72 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 72 Y C 0.608 176.605 175.900 0.162 0.000 1.166 72 Y CA -0.658 57.599 58.100 0.261 0.000 1.182 72 Y CB 1.277 39.856 38.460 0.198 0.000 1.216 72 Y HN 0.670 nan 8.280 nan 0.000 0.474 73 K N 1.745 122.256 120.400 0.185 0.000 2.322 73 K HA 0.248 4.568 4.320 0.000 0.000 0.283 73 K C -0.094 176.431 176.600 -0.125 0.000 1.042 73 K CA -0.163 55.967 56.287 -0.261 0.000 0.958 73 K CB 0.333 32.694 32.500 -0.231 0.000 0.984 73 K HN 0.802 nan 8.250 nan 0.000 0.473 74 T N 1.233 115.667 114.554 -0.200 0.000 2.936 74 T HA 0.455 4.805 4.350 0.000 0.000 0.282 74 T C -1.799 172.831 174.700 -0.116 0.000 1.003 74 T CA -1.894 60.141 62.100 -0.108 0.000 1.005 74 T CB 1.302 70.125 68.868 -0.076 0.000 1.097 74 T HN 0.409 nan 8.240 nan 0.000 0.532 75 P HA 0.063 nan 4.420 nan 0.000 0.230 75 P C -0.093 177.169 177.300 -0.064 0.000 1.158 75 P CA 0.654 63.714 63.100 -0.068 0.000 0.769 75 P CB 0.055 31.722 31.700 -0.056 0.000 0.807 76 E N 0.734 120.893 120.200 -0.068 0.000 2.167 76 E HA 0.112 4.462 4.350 0.000 0.000 0.284 76 E C -0.340 176.225 176.600 -0.058 0.000 1.016 76 E CA -0.746 55.623 56.400 -0.051 0.000 0.817 76 E CB 0.193 29.871 29.700 -0.037 0.000 1.080 76 E HN 0.017 nan 8.360 nan 0.000 0.397 77 D N 2.330 122.707 120.400 -0.039 0.000 3.941 77 D HA -0.077 4.563 4.640 0.000 0.000 0.225 77 D C 1.226 177.513 176.300 -0.021 0.000 1.298 77 D CA 2.122 56.105 54.000 -0.029 0.000 0.835 77 D CB -0.307 40.489 40.800 -0.007 0.000 1.205 77 D HN 0.761 nan 8.370 nan 0.000 0.644 78 G N 3.019 111.791 108.800 -0.047 0.000 2.179 78 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 78 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 78 G C 0.190 175.071 174.900 -0.032 0.000 0.977 78 G CA 0.253 45.351 45.100 -0.002 0.000 0.641 78 G HN 0.589 nan 8.290 nan 0.000 0.533 79 E N -0.265 119.855 120.200 -0.134 0.000 2.259 79 E HA 0.563 4.913 4.350 0.000 0.000 0.281 79 E C -0.711 175.666 176.600 -0.372 0.000 1.027 79 E CA -0.377 55.934 56.400 -0.150 0.000 0.838 79 E CB 0.760 30.414 29.700 -0.076 0.000 1.066 79 E HN 0.376 nan 8.360 nan 0.000 0.401 80 Y N 1.287 121.336 120.300 -0.420 0.000 2.524 80 Y HA 0.420 4.970 4.550 0.000 0.000 0.344 80 Y C -0.675 174.966 175.900 -0.432 0.000 1.012 80 Y CA -0.953 56.828 58.100 -0.533 0.000 1.068 80 Y CB 1.431 39.209 38.460 -1.136 0.000 1.249 80 Y HN 0.469 nan 8.280 nan 0.000 0.468 81 F N 2.574 122.479 119.950 -0.076 0.000 2.520 81 F HA 0.774 5.301 4.527 -0.000 0.000 0.322 81 F C -1.657 174.234 175.800 0.152 0.000 1.103 81 F CA -1.012 57.009 58.000 0.035 0.000 0.926 81 F CB 1.325 40.372 39.000 0.078 0.000 1.154 81 F HN 0.257 nan 8.300 nan 0.000 0.453 82 V N 5.119 124.529 119.914 -0.839 0.000 2.777 82 V HA 0.396 4.516 4.120 0.000 0.000 0.306 82 V C -1.563 174.111 176.094 -0.700 0.000 1.112 82 V CA -0.435 61.587 62.300 -0.462 0.000 0.917 82 V CB 1.911 33.658 31.823 -0.127 0.000 1.018 82 V HN 0.799 nan 8.190 nan 0.000 0.426 83 E N 5.132 125.180 120.200 -0.253 0.000 2.089 83 E HA 0.491 4.841 4.350 0.000 0.000 0.284 83 E C -1.662 174.995 176.600 0.094 0.000 1.023 83 E CA -0.011 56.368 56.400 -0.034 0.000 0.819 83 E CB 0.879 30.718 29.700 0.230 0.000 1.076 83 E HN 0.640 nan 8.360 nan 0.000 0.396 84 Y N 4.027 124.267 120.300 -0.099 0.000 2.264 84 Y HA 0.198 4.748 4.550 -0.000 0.000 0.321 84 Y C -0.850 175.018 175.900 -0.054 0.000 1.199 84 Y CA -0.882 57.177 58.100 -0.068 0.000 1.175 84 Y CB 0.793 39.176 38.460 -0.128 0.000 1.213 84 Y HN 0.667 nan 8.280 nan 0.000 0.414 85 D N 3.639 123.764 120.400 -0.457 0.000 2.723 85 D HA 0.049 4.689 4.640 0.000 0.000 0.236 85 D C 0.241 176.454 176.300 -0.144 0.000 1.138 85 D CA 2.751 56.534 54.000 -0.362 0.000 0.676 85 D CB -1.008 39.477 40.800 -0.525 0.000 1.069 85 D HN 1.587 nan 8.370 nan 0.000 0.430 86 G N -2.188 106.573 108.800 -0.065 0.000 2.331 86 G HA2 0.464 4.424 3.960 0.000 0.000 0.479 86 G HA3 0.464 4.424 3.960 0.000 0.000 0.479 86 G C 0.179 175.123 174.900 0.073 0.000 1.262 86 G CA -0.088 45.022 45.100 0.017 0.000 1.029 86 G HN 0.923 nan 8.290 nan 0.000 0.487 87 G N 0.338 109.251 108.800 0.188 0.000 2.319 87 G HA2 0.564 4.524 3.960 0.000 0.000 0.308 87 G HA3 0.564 4.524 3.960 0.000 0.000 0.308 87 G C -0.437 174.491 174.900 0.047 0.000 1.117 87 G CA -0.410 44.835 45.100 0.241 0.000 0.903 87 G HN 0.650 nan 8.290 nan 0.000 0.436 88 N N 1.175 119.707 118.700 -0.280 0.000 2.362 88 N HA 0.450 5.190 4.740 0.000 0.000 0.298 88 N C -0.916 174.509 175.510 -0.142 0.000 1.048 88 N CA -0.280 52.650 53.050 -0.201 0.000 0.858 88 N CB 2.378 40.746 38.487 -0.198 0.000 1.218 88 N HN 0.263 nan 8.380 nan 0.000 0.488 89 T N 2.347 116.899 114.554 -0.002 0.000 2.809 89 T HA 0.559 4.909 4.350 0.000 0.000 0.284 89 T C -0.795 173.951 174.700 0.077 0.000 0.992 89 T CA -0.503 61.620 62.100 0.038 0.000 0.957 89 T CB 0.137 69.050 68.868 0.074 0.000 0.942 89 T HN 0.416 nan 8.240 nan 0.000 0.439 90 F N 0.623 120.587 119.950 0.022 0.000 2.603 90 F HA 0.910 5.437 4.527 0.000 0.000 0.317 90 F C -0.204 175.716 175.800 0.200 0.000 1.066 90 F CA -1.054 56.967 58.000 0.035 0.000 0.941 90 F CB 1.342 40.293 39.000 -0.081 0.000 1.291 90 F HN 0.494 nan 8.300 nan 0.000 0.472 91 T N -0.776 114.068 114.554 0.484 0.000 2.896 91 T HA 0.669 5.019 4.350 0.000 0.000 0.297 91 T C -0.896 174.051 174.700 0.411 0.000 1.108 91 T CA -0.797 61.543 62.100 0.400 0.000 1.004 91 T CB 1.760 70.776 68.868 0.247 0.000 1.159 91 T HN 0.756 nan 8.240 nan 0.000 0.499 92 I N 2.991 123.707 120.570 0.244 0.000 2.281 92 I HA 0.166 4.336 4.170 0.000 0.000 0.293 92 I C 0.918 177.002 176.117 -0.055 0.000 1.085 92 I CA -0.620 60.647 61.300 -0.056 0.000 1.257 92 I CB 0.929 38.858 38.000 -0.117 0.000 1.430 92 I HN 0.542 nan 8.210 nan 0.000 0.489 93 L N 6.040 127.225 121.223 -0.064 0.000 2.005 93 L HA 0.052 4.392 4.340 0.000 0.000 0.207 93 L C 0.824 177.671 176.870 -0.039 0.000 1.072 93 L CA 1.854 56.682 54.840 -0.020 0.000 0.744 93 L CB -0.208 41.852 42.059 0.001 0.000 0.895 93 L HN 0.535 nan 8.230 nan 0.000 0.433 94 K N -1.926 118.425 120.400 -0.082 0.000 2.557 94 K HA 0.412 4.732 4.320 0.000 0.000 0.261 94 K C -1.434 175.053 176.600 -0.188 0.000 0.932 94 K CA -0.395 55.862 56.287 -0.051 0.000 0.829 94 K CB 1.692 34.261 32.500 0.115 0.000 1.358 94 K HN -0.110 nan 8.250 nan 0.000 0.430 95 T N 0.825 115.151 114.554 -0.379 0.000 2.932 95 T HA 0.212 4.562 4.350 0.000 0.000 0.318 95 T C -1.160 173.044 174.700 -0.828 0.000 1.265 95 T CA -0.519 61.133 62.100 -0.747 0.000 1.036 95 T CB 1.160 69.596 68.868 -0.719 0.000 1.209 95 T HN 0.764 nan 8.240 nan 0.000 0.484 96 D N 1.835 121.667 120.400 -0.947 0.000 2.469 96 D HA 0.100 4.740 4.640 0.000 0.000 0.215 96 D C 0.628 176.837 176.300 -0.153 0.000 1.154 96 D CA -0.050 53.677 54.000 -0.454 0.000 0.832 96 D CB -0.090 40.557 40.800 -0.255 0.000 1.008 96 D HN 0.649 nan 8.370 nan 0.000 0.506 97 Y N 0.743 120.975 120.300 -0.113 0.000 2.749 97 Y HA -0.361 4.189 4.550 -0.000 0.000 0.482 97 Y C 0.978 176.930 175.900 0.088 0.000 1.210 97 Y CA 1.794 59.923 58.100 0.049 0.000 2.729 97 Y CB -1.803 36.670 38.460 0.021 0.000 0.974 97 Y HN 0.333 nan 8.280 nan 0.000 0.548 98 D N -0.125 120.372 120.400 0.161 0.000 2.368 98 D HA 0.303 4.943 4.640 0.000 0.000 0.218 98 D C 1.416 177.726 176.300 0.016 0.000 1.112 98 D CA 0.276 54.298 54.000 0.036 0.000 0.834 98 D CB 0.254 41.071 40.800 0.028 0.000 0.953 98 D HN 0.476 nan 8.370 nan 0.000 0.505 99 R N -1.097 119.459 120.500 0.094 0.000 3.275 99 R HA 0.191 4.531 4.340 0.000 0.000 0.154 99 R C -0.483 176.041 176.300 0.372 0.000 0.843 99 R CA 0.110 56.323 56.100 0.188 0.000 1.027 99 R CB 0.496 30.958 30.300 0.270 0.000 1.423 99 R HN 0.282 nan 8.270 nan 0.000 0.530 100 Y N -1.529 118.939 120.300 0.280 0.000 2.634 100 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 100 Y C -1.004 174.991 175.900 0.159 0.000 1.058 100 Y CA -1.475 56.800 58.100 0.291 0.000 1.081 100 Y CB 1.629 40.152 38.460 0.104 0.000 1.295 100 Y HN -0.207 nan 8.280 nan 0.000 0.487 101 V N 3.444 123.374 119.914 0.026 0.000 2.737 101 V HA 0.465 4.585 4.120 0.000 0.000 0.298 101 V C -1.655 174.246 176.094 -0.323 0.000 1.163 101 V CA -0.936 61.132 62.300 -0.386 0.000 0.925 101 V CB 1.760 33.073 31.823 -0.850 0.000 1.037 101 V HN 0.902 nan 8.190 nan 0.000 0.433 102 M N 7.308 126.738 119.600 -0.282 0.000 2.149 102 M HA 0.581 5.061 4.480 0.000 0.000 0.342 102 M C -1.337 174.796 176.300 -0.278 0.000 1.068 102 M CA -0.148 55.058 55.300 -0.157 0.000 0.991 102 M CB 1.597 34.269 32.600 0.119 0.000 1.596 102 M HN 0.509 nan 8.290 nan 0.000 0.439 103 F N 1.345 121.201 119.950 -0.157 0.000 2.458 103 F HA 0.436 4.963 4.527 0.000 0.000 0.330 103 F C 0.332 176.117 175.800 -0.025 0.000 1.082 103 F CA -0.503 57.427 58.000 -0.116 0.000 0.995 103 F CB 1.148 39.966 39.000 -0.303 0.000 1.170 103 F HN 0.478 nan 8.300 nan 0.000 0.478 104 H N 4.305 123.462 119.070 0.145 0.000 2.589 104 H HA 0.563 5.119 4.556 0.000 0.000 0.335 104 H C -1.859 173.521 175.328 0.086 0.000 1.019 104 H CA -0.691 55.374 56.048 0.028 0.000 1.213 104 H CB 1.784 31.502 29.762 -0.074 0.000 1.472 104 H HN 0.755 nan 8.280 nan 0.000 0.508 105 L N 6.606 127.544 121.223 -0.475 0.000 2.381 105 L HA 0.574 4.914 4.340 0.000 0.000 0.268 105 L C -1.489 175.112 176.870 -0.448 0.000 0.997 105 L CA -0.763 53.875 54.840 -0.337 0.000 0.818 105 L CB 1.778 43.692 42.059 -0.241 0.000 1.310 105 L HN 0.574 nan 8.230 nan 0.000 0.416 106 I N 4.304 124.694 120.570 -0.301 0.000 2.474 106 I HA 0.415 4.585 4.170 0.000 0.000 0.294 106 I C -0.649 175.289 176.117 -0.298 0.000 1.005 106 I CA -0.563 60.573 61.300 -0.272 0.000 1.113 106 I CB 1.783 39.719 38.000 -0.107 0.000 1.289 106 I HN 0.620 nan 8.210 nan 0.000 0.436 107 N N 5.883 124.271 118.700 -0.519 0.000 2.314 107 N HA 0.423 5.163 4.740 0.000 0.000 0.304 107 N C -1.931 173.460 175.510 -0.197 0.000 1.073 107 N CA -0.321 52.435 53.050 -0.489 0.000 0.822 107 N CB 2.401 40.257 38.487 -1.052 0.000 1.280 107 N HN 0.468 nan 8.380 nan 0.000 0.489 108 F N 2.741 122.604 119.950 -0.144 0.000 2.518 108 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 108 F C -0.903 174.897 175.800 -0.001 0.000 1.129 108 F CA -0.586 57.390 58.000 -0.040 0.000 0.920 108 F CB 1.156 40.160 39.000 0.005 0.000 1.160 108 F HN 0.432 nan 8.300 nan 0.000 0.440 109 K N 5.443 125.314 120.400 -0.881 0.000 2.616 109 K HA 0.228 4.548 4.320 0.000 0.000 0.255 109 K C -1.092 175.143 176.600 -0.608 0.000 0.995 109 K CA -0.548 55.396 56.287 -0.572 0.000 0.860 109 K CB 0.705 33.083 32.500 -0.203 0.000 1.264 109 K HN 0.796 nan 8.250 nan 0.000 0.451 110 N N 2.838 121.233 118.700 -0.509 0.000 2.708 110 N HA -0.208 4.532 4.740 0.000 0.000 0.255 110 N C 0.554 175.896 175.510 -0.280 0.000 1.046 110 N CA 1.637 54.532 53.050 -0.259 0.000 0.715 110 N CB -1.190 37.215 38.487 -0.137 0.000 0.895 110 N HN 1.143 nan 8.380 nan 0.000 0.545 111 G N -0.955 107.631 108.800 -0.358 0.000 2.328 111 G HA2 -0.358 3.602 3.960 0.000 0.000 0.256 111 G HA3 -0.358 3.602 3.960 0.000 0.000 0.256 111 G C 0.006 174.840 174.900 -0.111 0.000 1.014 111 G CA 0.980 46.045 45.100 -0.057 0.000 0.620 111 G HN 0.591 nan 8.290 nan 0.000 0.530 112 E N 0.699 120.717 120.200 -0.304 0.000 2.227 112 E HA 0.617 4.967 4.350 0.000 0.000 0.268 112 E C 0.360 176.889 176.600 -0.117 0.000 0.990 112 E CA 0.074 56.397 56.400 -0.129 0.000 0.856 112 E CB 1.468 31.128 29.700 -0.066 0.000 1.159 112 E HN 0.433 nan 8.360 nan 0.000 0.401 113 T N -1.086 113.504 114.554 0.060 0.000 2.883 113 T HA 0.761 5.111 4.350 0.000 0.000 0.296 113 T C -0.941 173.871 174.700 0.188 0.000 1.117 113 T CA -0.936 61.217 62.100 0.089 0.000 1.006 113 T CB 0.971 69.917 68.868 0.131 0.000 1.191 113 T HN 0.483 nan 8.240 nan 0.000 0.508 114 F N -1.556 118.404 119.950 0.016 0.000 2.708 114 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 114 F C -1.271 174.524 175.800 -0.009 0.000 1.120 114 F CA -1.142 56.859 58.000 0.003 0.000 0.978 114 F CB 1.228 40.217 39.000 -0.018 0.000 1.283 114 F HN 0.716 nan 8.300 nan 0.000 0.439 115 Q N 2.341 122.259 119.800 0.197 0.000 2.260 115 Q HA 0.714 5.054 4.340 0.000 0.000 0.242 115 Q C -1.635 174.457 176.000 0.155 0.000 0.932 115 Q CA -1.116 54.723 55.803 0.060 0.000 0.891 115 Q CB 2.411 31.236 28.738 0.146 0.000 1.222 115 Q HN 0.756 nan 8.270 nan 0.000 0.453 116 L N 1.749 122.955 121.223 -0.029 0.000 2.493 116 L HA 0.534 4.874 4.340 0.000 0.000 0.265 116 L C -1.747 175.104 176.870 -0.032 0.000 0.954 116 L CA -0.072 54.788 54.840 0.034 0.000 0.844 116 L CB 2.074 44.151 42.059 0.031 0.000 1.302 116 L HN 0.661 nan 8.230 nan 0.000 0.405 117 M N 5.616 125.254 119.600 0.064 0.000 2.327 117 M HA 0.733 5.213 4.480 0.000 0.000 0.298 117 M C -1.241 175.214 176.300 0.258 0.000 1.065 117 M CA -0.895 54.493 55.300 0.146 0.000 0.916 117 M CB 2.259 34.927 32.600 0.114 0.000 1.630 117 M HN 0.461 nan 8.290 nan 0.000 0.442 118 V N 1.446 121.426 119.914 0.111 0.000 2.876 118 V HA 0.796 4.916 4.120 0.000 0.000 0.312 118 V C -1.575 174.217 176.094 -0.504 0.000 1.085 118 V CA -0.968 61.212 62.300 -0.200 0.000 0.945 118 V CB 2.129 33.667 31.823 -0.475 0.000 1.017 118 V HN 0.781 nan 8.190 nan 0.000 0.428 119 L N 4.058 124.792 121.223 -0.815 0.000 2.325 119 L HA 0.753 5.093 4.340 0.000 0.000 0.281 119 L C -1.502 175.189 176.870 -0.299 0.000 1.004 119 L CA -0.233 54.167 54.840 -0.734 0.000 0.823 119 L CB 1.268 42.645 42.059 -1.137 0.000 1.236 119 L HN 0.715 nan 8.230 nan 0.000 0.415 120 Y N 3.010 123.312 120.300 0.003 0.000 2.409 120 Y HA 0.828 5.378 4.550 0.000 0.000 0.339 120 Y C 0.709 176.850 175.900 0.401 0.000 1.033 120 Y CA -1.151 57.062 58.100 0.189 0.000 1.094 120 Y CB 2.245 40.788 38.460 0.138 0.000 1.210 120 Y HN 0.704 nan 8.280 nan 0.000 0.456 121 G N 1.573 110.778 108.800 0.675 0.000 2.519 121 G HA2 0.428 4.388 3.960 0.000 0.000 0.307 121 G HA3 0.428 4.388 3.960 0.000 0.000 0.307 121 G C 0.071 175.268 174.900 0.495 0.000 1.266 121 G CA -0.930 44.497 45.100 0.545 0.000 0.970 121 G HN 0.627 nan 8.290 nan 0.000 0.481 122 R N -0.451 120.139 120.500 0.149 0.000 2.307 122 R HA 0.040 4.380 4.340 0.000 0.000 0.199 122 R C 0.781 177.182 176.300 0.170 0.000 1.000 122 R CA 0.833 56.866 56.100 -0.113 0.000 1.023 122 R CB -0.092 29.982 30.300 -0.375 0.000 0.908 122 R HN 0.615 nan 8.270 nan 0.000 0.473 123 T N -2.678 111.946 114.554 0.117 0.000 2.932 123 T HA 0.314 4.664 4.350 0.000 0.000 0.289 123 T C 0.696 175.170 174.700 -0.378 0.000 1.039 123 T CA -0.989 61.037 62.100 -0.122 0.000 1.024 123 T CB 2.496 71.316 68.868 -0.080 0.000 1.090 123 T HN -0.196 nan 8.240 nan 0.000 0.496 124 K N -0.038 119.912 120.400 -0.751 0.000 2.281 124 K HA -0.058 4.262 4.320 0.000 0.000 0.203 124 K C 0.191 176.641 176.600 -0.250 0.000 1.046 124 K CA 1.331 57.188 56.287 -0.717 0.000 0.938 124 K CB 0.043 32.195 32.500 -0.579 0.000 0.737 124 K HN 0.623 nan 8.250 nan 0.000 0.458 125 D N -1.644 118.666 120.400 -0.150 0.000 2.583 125 D HA 0.432 5.072 4.640 0.000 0.000 0.248 125 D C -1.431 174.862 176.300 -0.013 0.000 1.209 125 D CA -0.568 53.401 54.000 -0.052 0.000 0.848 125 D CB 1.306 42.074 40.800 -0.053 0.000 1.431 125 D HN -0.194 nan 8.370 nan 0.000 0.436 126 L N 0.199 121.428 121.223 0.010 0.000 2.303 126 L HA 0.491 4.831 4.340 0.000 0.000 0.256 126 L C 0.202 177.076 176.870 0.007 0.000 1.034 126 L CA -1.202 53.652 54.840 0.024 0.000 0.832 126 L CB 1.888 43.975 42.059 0.046 0.000 1.403 126 L HN 0.381 nan 8.230 nan 0.000 0.419 127 S N -0.157 115.547 115.700 0.008 0.000 2.558 127 S HA -0.060 4.410 4.470 0.000 0.000 0.293 127 S C 1.230 175.825 174.600 -0.009 0.000 1.292 127 S CA 0.119 58.318 58.200 -0.001 0.000 1.063 127 S CB 0.823 64.022 63.200 -0.001 0.000 0.831 127 S HN 0.629 nan 8.310 nan 0.000 0.499 128 S N 2.762 118.459 115.700 -0.004 0.000 2.442 128 S HA -0.092 4.378 4.470 0.000 0.000 0.236 128 S C 1.202 175.798 174.600 -0.005 0.000 1.007 128 S CA 1.376 59.576 58.200 -0.000 0.000 0.965 128 S CB -0.416 62.785 63.200 0.002 0.000 0.773 128 S HN 0.810 nan 8.310 nan 0.000 0.504 129 D N 1.316 121.707 120.400 -0.015 0.000 2.123 129 D HA -0.031 4.609 4.640 0.000 0.000 0.200 129 D C 1.904 178.171 176.300 -0.054 0.000 0.976 129 D CA 0.734 54.719 54.000 -0.026 0.000 0.831 129 D CB -0.267 40.518 40.800 -0.024 0.000 0.974 129 D HN 0.351 nan 8.370 nan 0.000 0.469 130 I N 1.394 121.913 120.570 -0.085 0.000 2.226 130 I HA -0.193 3.977 4.170 0.000 0.000 0.245 130 I C 2.035 178.102 176.117 -0.082 0.000 1.100 130 I CA 1.085 62.279 61.300 -0.176 0.000 1.374 130 I CB -0.836 37.038 38.000 -0.211 0.000 1.057 130 I HN 0.027 nan 8.210 nan 0.000 0.413 131 K N 0.197 120.586 120.400 -0.018 0.000 2.211 131 K HA -0.150 4.170 4.320 0.000 0.000 0.203 131 K C 2.008 178.668 176.600 0.101 0.000 1.050 131 K CA 0.661 56.983 56.287 0.060 0.000 0.945 131 K CB 0.068 32.596 32.500 0.047 0.000 0.732 131 K HN 0.237 nan 8.250 nan 0.000 0.451 132 E N 1.470 121.695 120.200 0.041 0.000 2.051 132 E HA -0.150 4.200 4.350 0.000 0.000 0.189 132 E C 1.905 178.519 176.600 0.024 0.000 0.979 132 E CA 0.999 57.417 56.400 0.029 0.000 0.803 132 E CB 0.070 29.774 29.700 0.006 0.000 0.761 132 E HN 0.196 nan 8.360 nan 0.000 0.451 133 K N -0.114 120.290 120.400 0.006 0.000 2.074 133 K HA -0.196 4.124 4.320 0.000 0.000 0.209 133 K C 2.177 178.797 176.600 0.034 0.000 1.048 133 K CA 1.429 57.713 56.287 -0.004 0.000 0.926 133 K CB -0.386 32.082 32.500 -0.054 0.000 0.713 133 K HN 0.047 nan 8.250 nan 0.000 0.444 134 F N 1.245 121.149 119.950 -0.075 0.000 2.146 134 F HA -0.015 4.512 4.527 0.000 0.000 0.298 134 F C 2.088 177.878 175.800 -0.018 0.000 1.096 134 F CA 1.307 59.278 58.000 -0.049 0.000 1.275 134 F CB -0.567 38.399 39.000 -0.056 0.000 1.008 134 F HN 0.111 nan 8.300 nan 0.000 0.480 135 A N 0.368 123.160 122.820 -0.046 0.000 1.940 135 A HA -0.223 4.097 4.320 0.000 0.000 0.219 135 A C 2.254 179.751 177.584 -0.146 0.000 1.176 135 A CA 1.963 53.930 52.037 -0.116 0.000 0.631 135 A CB -0.677 18.324 19.000 0.002 0.000 0.814 135 A HN 0.488 nan 8.150 nan 0.000 0.446 136 K N -0.462 119.880 120.400 -0.096 0.000 2.031 136 K HA 0.038 4.358 4.320 0.000 0.000 0.205 136 K C 1.850 178.399 176.600 -0.085 0.000 1.049 136 K CA 1.266 57.510 56.287 -0.072 0.000 0.939 136 K CB -0.373 32.103 32.500 -0.040 0.000 0.717 136 K HN 0.453 nan 8.250 nan 0.000 0.438 137 L N 0.776 121.937 121.223 -0.103 0.000 2.079 137 L HA -0.278 4.062 4.340 0.000 0.000 0.210 137 L C 2.608 179.468 176.870 -0.016 0.000 1.081 137 L CA 0.915 55.736 54.840 -0.032 0.000 0.752 137 L CB -0.667 41.360 42.059 -0.053 0.000 0.896 137 L HN 0.347 nan 8.230 nan 0.000 0.433 138 C N 0.023 119.171 119.300 -0.253 0.000 2.432 138 C HA -0.147 4.313 4.460 0.000 0.000 0.277 138 C C 2.656 177.616 174.990 -0.051 0.000 1.249 138 C CA 0.737 59.629 59.018 -0.210 0.000 1.725 138 C CB -0.763 26.769 27.740 -0.346 0.000 2.028 138 C HN 0.523 nan 8.230 nan 0.000 0.477 139 E N 0.979 121.138 120.200 -0.068 0.000 2.106 139 E HA -0.135 4.215 4.350 0.000 0.000 0.192 139 E C 2.232 178.809 176.600 -0.040 0.000 0.984 139 E CA 1.270 57.645 56.400 -0.041 0.000 0.806 139 E CB -0.299 29.373 29.700 -0.047 0.000 0.750 139 E HN 0.671 nan 8.360 nan 0.000 0.458 140 A N 0.967 123.756 122.820 -0.052 0.000 2.216 140 A HA -0.126 4.194 4.320 0.000 0.000 0.214 140 A C 1.099 178.505 177.584 -0.297 0.000 1.160 140 A CA 0.832 52.784 52.037 -0.142 0.000 0.725 140 A CB -0.284 18.630 19.000 -0.144 0.000 0.784 140 A HN 0.266 nan 8.150 nan 0.000 0.472 141 H N -1.753 117.272 119.070 -0.075 0.000 2.510 141 H HA 0.285 4.841 4.556 0.000 0.000 0.266 141 H C 1.486 176.808 175.328 -0.010 0.000 1.146 141 H CA 0.340 56.356 56.048 -0.053 0.000 0.993 141 H CB 0.217 29.938 29.762 -0.069 0.000 1.727 141 H HN 0.567 nan 8.280 nan 0.000 0.590 142 G N 1.670 110.493 108.800 0.040 0.000 2.189 142 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 142 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 142 G C 0.323 175.248 174.900 0.041 0.000 0.975 142 G CA 0.229 45.351 45.100 0.036 0.000 0.644 142 G HN 0.368 nan 8.290 nan 0.000 0.537 143 I N 2.633 123.230 120.570 0.044 0.000 2.352 143 I HA 0.353 4.523 4.170 0.000 0.000 0.290 143 I C 1.351 177.466 176.117 -0.003 0.000 1.036 143 I CA -0.005 61.309 61.300 0.024 0.000 1.336 143 I CB 1.159 39.172 38.000 0.021 0.000 1.407 143 I HN 0.269 nan 8.210 nan 0.000 0.497 144 T N 2.172 116.726 114.554 0.000 0.000 2.898 144 T HA 0.164 4.514 4.350 0.000 0.000 0.301 144 T C 1.087 175.782 174.700 -0.008 0.000 1.049 144 T CA -0.498 61.599 62.100 -0.006 0.000 1.095 144 T CB 1.054 69.921 68.868 -0.002 0.000 0.976 144 T HN 0.580 nan 8.240 nan 0.000 0.539 145 R N 0.224 120.719 120.500 -0.009 0.000 2.249 145 R HA -0.080 4.260 4.340 0.000 0.000 0.230 145 R C 1.708 178.012 176.300 0.007 0.000 1.121 145 R CA 1.182 57.279 56.100 -0.004 0.000 0.997 145 R CB -0.341 29.957 30.300 -0.003 0.000 0.867 145 R HN 0.786 nan 8.270 nan 0.000 0.465 146 D N -0.513 119.890 120.400 0.005 0.000 2.317 146 D HA -0.054 4.586 4.640 0.000 0.000 0.211 146 D C 0.365 176.672 176.300 0.011 0.000 0.966 146 D CA 0.726 54.731 54.000 0.008 0.000 0.876 146 D CB 0.070 40.873 40.800 0.004 0.000 0.927 146 D HN 0.133 nan 8.370 nan 0.000 0.519 147 N N -0.117 118.590 118.700 0.011 0.000 2.214 147 N HA 0.124 4.864 4.740 0.000 0.000 0.214 147 N C -0.171 175.358 175.510 0.033 0.000 1.132 147 N CA -0.090 52.969 53.050 0.015 0.000 0.856 147 N CB 1.205 39.697 38.487 0.007 0.000 1.020 147 N HN 0.282 nan 8.380 nan 0.000 0.509 148 I N 1.883 122.478 120.570 0.041 0.000 2.304 148 I HA 0.303 4.473 4.170 0.000 0.000 0.291 148 I C -0.063 176.108 176.117 0.090 0.000 1.018 148 I CA -0.296 61.051 61.300 0.079 0.000 1.260 148 I CB 0.906 38.947 38.000 0.069 0.000 1.390 148 I HN -0.269 nan 8.210 nan 0.000 0.475 149 I N 5.381 126.016 120.570 0.108 0.000 2.378 149 I HA 0.200 4.370 4.170 0.000 0.000 0.291 149 I C -0.263 175.918 176.117 0.107 0.000 0.992 149 I CA -0.542 60.814 61.300 0.094 0.000 1.154 149 I CB 1.764 39.813 38.000 0.082 0.000 1.315 149 I HN 0.482 nan 8.210 nan 0.000 0.448 150 D N 7.051 127.504 120.400 0.090 0.000 2.380 150 D HA 0.215 4.854 4.640 0.000 0.000 0.230 150 D C 0.731 177.081 176.300 0.083 0.000 1.154 150 D CA -0.108 53.940 54.000 0.081 0.000 0.859 150 D CB 1.122 41.960 40.800 0.063 0.000 1.045 150 D HN 0.445 nan 8.370 nan 0.000 0.495 151 L N 2.757 124.044 121.223 0.107 0.000 2.478 151 L HA -0.057 4.283 4.340 0.000 0.000 0.223 151 L C 2.333 179.245 176.870 0.070 0.000 1.140 151 L CA 0.783 55.701 54.840 0.130 0.000 0.842 151 L CB -0.437 41.762 42.059 0.234 0.000 0.953 151 L HN 0.456 nan 8.230 nan 0.000 0.452 152 T N -3.155 111.430 114.554 0.051 0.000 2.929 152 T HA -0.173 4.177 4.350 0.000 0.000 0.271 152 T C 1.702 176.399 174.700 -0.004 0.000 1.085 152 T CA 0.976 63.085 62.100 0.015 0.000 1.125 152 T CB -0.110 68.763 68.868 0.009 0.000 0.874 152 T HN 0.236 nan 8.240 nan 0.000 0.494 153 K N 1.486 121.892 120.400 0.009 0.000 2.361 153 K HA 0.144 4.464 4.320 0.000 0.000 0.196 153 K C 1.469 178.065 176.600 -0.006 0.000 1.039 153 K CA 0.642 56.929 56.287 0.001 0.000 1.001 153 K CB 0.218 32.725 32.500 0.012 0.000 0.795 153 K HN 0.660 nan 8.250 nan 0.000 0.495 154 T N -1.680 112.869 114.554 -0.007 0.000 2.880 154 T HA 0.164 4.514 4.350 0.000 0.000 0.279 154 T C -0.362 174.281 174.700 -0.096 0.000 0.990 154 T CA -1.030 61.057 62.100 -0.022 0.000 0.938 154 T CB 1.228 70.111 68.868 0.024 0.000 1.206 154 T HN -0.082 nan 8.240 nan 0.000 0.573 155 D N -0.349 119.980 120.400 -0.118 0.000 2.336 155 D HA 0.181 4.821 4.640 0.000 0.000 0.249 155 D C 0.248 176.238 176.300 -0.517 0.000 1.213 155 D CA -0.316 53.563 54.000 -0.201 0.000 0.870 155 D CB 0.387 41.120 40.800 -0.111 0.000 1.076 155 D HN 0.451 nan 8.370 nan 0.000 0.483 156 R N 3.402 123.524 120.500 -0.630 0.000 3.782 156 R HA 0.200 4.540 4.340 0.000 0.000 0.291 156 R C 0.284 176.134 176.300 -0.750 0.000 1.539 156 R CA -0.341 54.988 56.100 -1.284 0.000 1.345 156 R CB -0.580 29.373 30.300 -0.579 0.000 1.408 156 R HN 0.574 nan 8.270 nan 0.000 0.654 157 c N 0.217 118.529 118.600 -0.479 0.000 4.233 157 c HA -0.208 4.362 4.570 0.000 0.000 0.292 157 c C 1.077 175.142 174.090 -0.042 0.000 1.469 157 c CA 0.198 56.472 56.329 -0.092 0.000 2.013 157 c CB -2.670 39.921 42.510 0.136 0.000 1.282 157 c HN 0.600 nan 8.230 nan 0.000 0.796 158 L N 0.000 121.177 121.223 -0.077 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 158 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502