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_A 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 1.404 121.622 120.200 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 0.218 56.594 56.400 -0.039 0.000 0.872 2 E CB 1.613 31.331 29.700 0.029 0.000 1.015 2 E HN 0.322 nan 8.360 nan 0.000 0.417 3 A N 2.432 125.163 122.820 -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 -0.601 51.389 52.037 -0.079 0.000 0.736 3 A CB 2.357 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 -1.544 114.132 115.700 -0.039 0.000 2.560 4 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 4 S C 0.712 175.323 174.600 0.019 0.000 1.141 4 S CA 0.371 58.553 58.200 -0.030 0.000 0.902 4 S CB 1.091 64.285 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 2.048 176.688 174.600 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 61.987 63.200 0.170 0.000 0.838 5 S HN 1.138 nan 8.310 nan 0.000 0.462 6 T N 0.274 114.865 114.554 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 1.045 63.175 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 1.246 177.564 176.300 0.029 0.000 1.117 7 R CA 0.802 56.918 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 1.517 110.339 108.800 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 -1.551 117.182 118.700 0.055 0.000 1.872 9 N HA 0.036 4.776 4.740 -0.000 0.000 0.223 9 N C 0.390 175.960 175.510 0.100 0.000 1.424 9 N CA 0.115 53.204 53.050 0.065 0.000 0.710 9 N CB -0.094 38.426 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 0.395 4.735 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 0.579 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 41.716 40.800 -0.024 0.000 1.081 11 D HN 0.364 nan 8.370 nan 0.000 0.502 12 V N 3.340 123.368 119.914 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 -0.508 122.366 122.820 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 1.982 54.051 52.037 0.053 0.000 0.636 13 A CB -0.467 18.546 19.000 0.022 0.000 0.810 13 A HN 0.633 nan 8.150 nan 0.000 0.448 14 K N -0.412 120.005 120.400 0.028 0.000 2.486 14 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 14 K C 1.065 177.802 176.600 0.228 0.000 1.033 14 K CA 0.282 56.581 56.287 0.020 0.000 1.004 14 K CB -0.143 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 0.476 177.557 176.870 0.352 0.000 1.137 15 L CA -0.062 55.001 54.840 0.372 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 0.890 53.966 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 -1.798 172.734 174.900 -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 -0.131 120.051 120.400 -0.364 0.000 2.304 18 D HA 0.538 5.178 4.640 -0.000 0.000 0.250 18 D C -0.615 175.331 176.300 -0.591 0.000 1.107 18 D CA 0.823 54.640 54.000 -0.306 0.000 0.885 18 D CB 1.025 41.721 40.800 -0.173 0.000 1.192 18 D HN 0.368 nan 8.370 nan 0.000 0.436 19 W N 1.047 122.132 121.300 -0.359 0.000 3.031 19 W HA 0.471 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 1.195 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 0.693 120.780 119.950 0.228 0.000 2.563 20 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 20 F C 0.374 176.311 175.800 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 2.931 118.879 115.700 0.413 0.000 2.474 21 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 21 S C 0.802 175.606 174.600 0.341 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 -0.484 37.561 38.000 0.075 0.000 1.356 22 I HN 0.279 nan 8.210 nan 0.000 0.463 23 V N 2.822 122.702 119.914 -0.057 0.000 2.686 23 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 23 V C -0.552 175.522 176.094 -0.033 0.000 1.065 23 V CA -0.851 61.429 62.300 -0.034 0.000 0.894 23 V CB 2.612 34.407 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 61.652 62.300 0.124 0.000 0.908 24 V CB 1.670 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 2.714 125.649 122.820 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 -0.107 52.005 52.037 0.124 0.000 0.698 25 A CB 1.844 20.900 19.000 0.093 0.000 1.261 25 A HN 1.736 nan 8.150 nan 0.000 0.405 26 S N 1.000 116.735 115.700 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 1.241 64.479 63.200 0.063 0.000 1.105 26 S HN 0.611 nan 8.310 nan 0.000 0.465 27 N N 2.049 120.773 118.700 0.039 0.000 2.396 27 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 27 N C 0.462 175.948 175.510 -0.040 0.000 1.028 27 N CA 0.700 53.757 53.050 0.012 0.000 0.893 27 N CB -0.094 38.414 38.487 0.036 0.000 0.967 27 N HN 0.580 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 -0.540 0.000 1.674 28 K HN -0.053 nan 8.250 nan 0.000 0.302 29 R N 0.951 121.373 120.500 -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 2.086 58.131 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 0.645 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 -0.235 4.114 4.350 -0.000 0.000 0.197 30 E C 1.270 177.789 176.600 -0.134 0.000 0.997 30 E CA 1.239 57.566 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 0.173 nan 8.360 nan 0.000 0.467 31 K N 0.558 120.832 120.400 -0.209 0.000 2.103 31 K HA -0.101 4.218 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 -0.272 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 -1.737 118.787 120.570 -0.077 0.000 3.793 32 I HA 0.142 4.312 4.170 -0.000 0.000 0.315 32 I C 0.428 176.539 176.117 -0.010 0.000 1.275 32 I CA -0.188 61.094 61.300 -0.030 0.000 1.214 32 I CB 0.043 38.041 38.000 -0.003 0.000 1.018 32 I HN -0.123 nan 8.210 nan 0.000 0.439 33 E N 1.905 122.093 120.200 -0.020 0.000 2.359 33 E HA 0.150 4.500 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 1.152 121.371 120.200 0.032 0.000 2.568 34 E HA -0.185 4.165 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 57.034 56.400 0.045 0.000 0.945 34 E CB -0.036 29.691 29.700 0.045 0.000 0.924 34 E HN 0.491 nan 8.360 nan 0.000 0.467 35 N N 1.428 120.144 118.700 0.027 0.000 2.863 35 N HA -0.155 4.585 4.740 -0.000 0.000 0.245 35 N C -0.195 175.311 175.510 -0.008 0.000 1.001 35 N CA 1.230 54.287 53.050 0.013 0.000 0.901 35 N CB -1.537 36.956 38.487 0.010 0.000 1.124 35 N HN 0.545 nan 8.380 nan 0.000 0.582 36 G N 0.181 108.970 108.800 -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 -0.020 0.000 1.211 36 G CA 0.372 45.450 45.100 -0.036 0.000 0.842 36 G HN 0.232 nan 8.290 nan 0.000 0.519 37 S N 2.396 118.090 115.700 -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 0.925 59.156 58.200 0.051 0.000 0.974 37 S CB -0.122 63.040 63.200 -0.064 0.000 0.786 37 S HN 0.370 nan 8.310 nan 0.000 0.492 38 M N 0.867 120.509 119.600 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 0.313 55.635 55.300 0.037 0.000 1.069 38 M CB -1.055 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 2.659 123.093 120.500 -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 29.844 30.300 -0.149 0.000 1.277 39 R HN 0.102 nan 8.270 nan 0.000 0.669 40 V N 0.719 120.384 119.914 -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 4.958 124.991 119.950 0.138 0.000 2.291 41 F HA 0.625 5.151 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 -1.241 56.830 58.000 0.118 0.000 1.165 41 F CB 0.994 40.066 39.000 0.120 0.000 1.429 41 F HN 0.572 nan 8.300 nan 0.000 0.503 42 M N 2.542 122.209 119.600 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 56.401 55.300 -0.098 0.000 1.143 42 M CB 0.508 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 0.411 120.164 119.800 -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 0.976 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 -0.655 118.369 119.070 -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 55.540 56.048 -0.019 0.000 1.169 44 H CB 1.389 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 3.621 123.976 120.570 -0.358 0.000 2.436 45 I HA 0.243 4.412 4.170 -0.000 0.000 0.289 45 I C -0.868 175.062 176.117 -0.311 0.000 1.010 45 I CA -0.711 60.355 61.300 -0.390 0.000 1.098 45 I CB 1.642 39.418 38.000 -0.372 0.000 1.266 45 I HN 0.527 nan 8.210 nan 0.000 0.434 46 D N 5.914 126.222 120.400 -0.154 0.000 2.192 46 D HA 0.325 4.965 4.640 -0.000 0.000 0.246 46 D C -0.603 175.668 176.300 -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 0.215 0.000 1.186 46 D HN 0.049 nan 8.370 nan 0.000 0.461 47 V N 4.108 124.026 119.914 0.007 0.000 2.318 47 V HA 0.291 4.411 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 0.535 32.379 31.823 0.035 0.000 1.015 47 V HN 0.306 nan 8.190 nan 0.000 0.460 48 L N 2.698 123.963 121.223 0.071 0.000 2.491 48 L HA 0.646 4.986 4.340 -0.000 0.000 0.264 48 L C 0.383 177.318 176.870 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 42.763 42.059 0.109 0.000 1.519 48 L HN 0.317 nan 8.230 nan 0.000 0.508 49 E N 2.090 122.358 120.200 0.114 0.000 2.220 49 E HA 0.035 4.385 4.350 -0.000 0.000 0.272 49 E C -0.410 176.282 176.600 0.153 0.000 1.099 49 E CA 0.151 56.620 56.400 0.116 0.000 0.907 49 E CB 0.132 29.891 29.700 0.099 0.000 1.022 49 E HN 0.503 nan 8.360 nan 0.000 0.428 50 N N 1.303 120.092 118.700 0.148 0.000 2.708 50 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 50 N C -0.470 175.195 175.510 0.259 0.000 1.123 50 N CA 1.447 54.599 53.050 0.170 0.000 0.739 50 N CB -1.181 37.392 38.487 0.142 0.000 1.113 50 N HN 0.577 nan 8.380 nan 0.000 0.561 51 S N -1.729 114.126 115.700 0.259 0.000 2.661 51 S HA 0.783 5.252 4.470 -0.000 0.000 0.268 51 S C -1.017 173.680 174.600 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 1.453 110.076 108.800 -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 44.698 45.100 -0.318 0.000 0.885 53 G HN 0.283 nan 8.290 nan 0.000 0.477 54 F N 0.690 120.154 119.950 -0.810 0.000 2.499 54 F HA 0.434 4.961 4.527 -0.000 0.000 0.333 54 F C 0.388 175.853 175.800 -0.558 0.000 1.138 54 F CA -0.843 56.830 58.000 -0.546 0.000 0.945 54 F CB 2.688 41.426 39.000 -0.438 0.000 1.181 54 F HN 0.289 nan 8.300 nan 0.000 0.435 55 K N 5.522 125.855 120.400 -0.113 0.000 2.263 55 K HA 0.637 4.957 4.320 -0.000 0.000 0.272 55 K C -1.418 175.272 176.600 0.149 0.000 1.033 55 K CA -0.351 55.979 56.287 0.072 0.000 0.884 55 K CB 0.776 33.431 32.500 0.258 0.000 1.107 55 K HN 0.549 nan 8.250 nan 0.000 0.460 56 F N 0.336 120.253 119.950 -0.055 0.000 2.715 56 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 56 F C -1.115 174.677 175.800 -0.014 0.000 1.141 56 F CA -1.316 56.648 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 1.199 121.783 120.500 0.139 0.000 2.832 57 R HA 0.817 5.157 4.340 -0.000 0.000 0.271 57 R C -1.672 174.749 176.300 0.201 0.000 0.996 57 R CA -1.127 55.029 56.100 0.093 0.000 0.977 57 R CB 2.654 33.074 30.300 0.199 0.000 1.168 57 R HN 0.928 nan 8.270 nan 0.000 0.482 58 I N 0.613 121.254 120.570 0.118 0.000 2.692 58 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 58 I C -1.131 175.056 176.117 0.116 0.000 1.200 58 I CA -0.653 60.691 61.300 0.073 0.000 1.036 58 I CB 2.115 40.183 38.000 0.114 0.000 1.258 58 I HN 0.405 nan 8.210 nan 0.000 0.421 59 K N 6.434 126.921 120.400 0.145 0.000 2.219 59 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 59 K C -0.887 175.767 176.600 0.090 0.000 1.104 59 K CA -0.219 56.161 56.287 0.155 0.000 0.925 59 K CB 0.419 33.058 32.500 0.232 0.000 1.261 59 K HN 0.482 nan 8.250 nan 0.000 0.445 60 E N 3.805 124.047 120.200 0.070 0.000 2.035 60 E HA 0.127 4.477 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 2.794 121.518 118.700 0.039 0.000 2.726 61 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 61 N C 0.590 176.123 175.510 0.037 0.000 1.059 61 N CA 0.977 54.046 53.050 0.033 0.000 0.701 61 N CB -1.174 37.328 38.487 0.024 0.000 0.899 61 N HN 1.028 nan 8.380 nan 0.000 0.548 62 G N -0.188 108.641 108.800 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 -0.247 174.683 174.900 0.049 0.000 1.002 62 G CA 0.989 46.119 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 -0.288 176.349 176.600 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 3.241 121.884 118.600 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 -0.191 56.192 56.329 0.090 0.000 1.554 64 c CB -1.638 40.930 42.510 0.097 0.000 2.275 64 c HN 0.590 nan 8.230 nan 0.000 0.588 65 R N 2.543 123.065 120.500 0.037 0.000 2.349 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.299 65 R C -0.175 176.088 176.300 -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 4.301 124.451 120.200 -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 4.976 4.340 -0.000 0.000 0.257 67 L C -1.291 175.358 176.870 -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 43.213 42.059 -0.738 0.000 1.398 67 L HN 0.581 nan 8.230 nan 0.000 0.429 68 Y N 1.190 121.346 120.300 -0.239 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 57.555 58.100 -0.034 0.000 1.093 68 Y CB 1.249 39.693 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 -0.008 0.000 2.354 69 L HA 0.778 5.117 4.340 -0.000 0.000 0.269 69 L C -0.966 175.910 176.870 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 0.023 0.000 1.311 69 L HN 0.334 nan 8.230 nan 0.000 0.423 70 V N 1.707 121.652 119.914 0.052 0.000 2.435 70 V HA 0.675 4.795 4.120 -0.000 0.000 0.290 70 V C 0.099 176.059 176.094 -0.222 0.000 1.030 70 V CA -0.485 61.781 62.300 -0.057 0.000 0.881 70 V CB 1.600 33.373 31.823 -0.083 0.000 0.983 70 V HN 0.842 nan 8.190 nan 0.000 0.445 71 A N 4.727 127.479 122.820 -0.115 0.000 2.318 71 A HA 0.833 5.153 4.320 -0.000 0.000 0.324 71 A C -1.277 176.272 177.584 -0.058 0.000 1.170 71 A CA -0.423 51.615 52.037 0.003 0.000 0.810 71 A CB 0.583 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 1.006 121.503 120.300 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 0.671 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 55.968 56.287 -0.261 0.000 0.958 73 K CB 0.332 32.693 32.500 -0.232 0.000 0.984 73 K HN 0.802 nan 8.250 nan 0.000 0.473 74 T N 1.235 115.669 114.554 -0.200 0.000 2.936 74 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 74 T C -1.798 172.832 174.700 -0.116 0.000 1.003 74 T CA -1.893 60.142 62.100 -0.108 0.000 1.005 74 T CB 1.301 70.124 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 0.655 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 0.735 120.894 120.200 -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 -0.745 55.624 56.400 -0.051 0.000 0.817 76 E CB 0.192 29.870 29.700 -0.037 0.000 1.080 76 E HN 0.017 nan 8.360 nan 0.000 0.397 77 D N 2.330 122.706 120.400 -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 -0.306 40.489 40.800 -0.007 0.000 1.205 77 D HN 0.760 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 0.191 175.072 174.900 -0.031 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 -0.266 119.854 120.200 -0.133 0.000 2.259 79 E HA 0.563 4.913 4.350 -0.000 0.000 0.281 79 E C -0.712 175.665 176.600 -0.372 0.000 1.027 79 E CA -0.376 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 1.286 121.335 120.300 -0.420 0.000 2.524 80 Y HA 0.419 4.969 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 -0.952 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 0.468 nan 8.280 nan 0.000 0.468 81 F N 2.579 122.484 119.950 -0.076 0.000 2.520 81 F HA 0.774 5.301 4.527 -0.000 0.000 0.322 81 F C -1.658 174.234 175.800 0.152 0.000 1.103 81 F CA -1.012 57.009 58.000 0.035 0.000 0.926 81 F CB 1.324 40.371 39.000 0.078 0.000 1.154 81 F HN 0.257 nan 8.300 nan 0.000 0.453 82 V N 5.118 124.529 119.914 -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 -0.436 61.587 62.300 -0.462 0.000 0.917 82 V CB 1.912 33.658 31.823 -0.128 0.000 1.018 82 V HN 0.799 nan 8.190 nan 0.000 0.426 83 E N 5.131 125.179 120.200 -0.253 0.000 2.089 83 E HA 0.490 4.840 4.350 -0.000 0.000 0.284 83 E C -1.662 174.994 176.600 0.094 0.000 1.023 83 E CA -0.011 56.368 56.400 -0.034 0.000 0.819 83 E CB 0.878 30.716 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 -0.849 175.019 175.900 -0.053 0.000 1.199 84 Y CA -0.882 57.177 58.100 -0.068 0.000 1.175 84 Y CB 0.794 39.177 38.460 -0.128 0.000 1.213 84 Y HN 0.667 nan 8.280 nan 0.000 0.414 85 D N 3.638 123.764 120.400 -0.457 0.000 2.723 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 85 D C 0.240 176.454 176.300 -0.144 0.000 1.138 85 D CA 2.750 56.532 54.000 -0.363 0.000 0.676 85 D CB -1.009 39.476 40.800 -0.525 0.000 1.069 85 D HN 1.588 nan 8.370 nan 0.000 0.430 86 G N -2.190 106.570 108.800 -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 0.337 109.250 108.800 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 1.174 119.706 118.700 -0.280 0.000 2.362 88 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 88 N C -0.917 174.508 175.510 -0.142 0.000 1.048 88 N CA -0.280 52.649 53.050 -0.201 0.000 0.858 88 N CB 2.379 40.747 38.487 -0.198 0.000 1.218 88 N HN 0.263 nan 8.380 nan 0.000 0.488 89 T N 2.347 116.900 114.554 -0.002 0.000 2.809 89 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 89 T C -0.794 173.952 174.700 0.077 0.000 0.992 89 T CA -0.503 61.620 62.100 0.038 0.000 0.957 89 T CB 0.136 69.049 68.868 0.074 0.000 0.942 89 T HN 0.416 nan 8.240 nan 0.000 0.439 90 F N 0.625 120.588 119.950 0.022 0.000 2.603 90 F HA 0.910 5.437 4.527 -0.000 0.000 0.317 90 F C -0.203 175.717 175.800 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 -0.777 114.067 114.554 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 1.759 70.775 68.868 0.247 0.000 1.159 91 T HN 0.756 nan 8.240 nan 0.000 0.499 92 I N 2.990 123.706 120.570 0.244 0.000 2.281 92 I HA 0.166 4.335 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 -0.057 0.000 1.257 92 I CB 0.928 38.857 38.000 -0.117 0.000 1.430 92 I HN 0.542 nan 8.210 nan 0.000 0.489 93 L N 6.039 127.223 121.223 -0.065 0.000 2.005 93 L HA 0.052 4.391 4.340 -0.000 0.000 0.207 93 L C 0.825 177.671 176.870 -0.039 0.000 1.072 93 L CA 1.854 56.682 54.840 -0.020 0.000 0.744 93 L CB -0.209 41.851 42.059 0.001 0.000 0.895 93 L HN 0.535 nan 8.230 nan 0.000 0.433 94 K N -1.927 118.424 120.400 -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 1.693 34.262 32.500 0.115 0.000 1.358 94 K HN -0.110 nan 8.250 nan 0.000 0.430 95 T N 0.823 115.150 114.554 -0.379 0.000 2.932 95 T HA 0.212 4.562 4.350 -0.000 0.000 0.318 95 T C -1.160 173.043 174.700 -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 1.834 121.666 120.400 -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 53.678 54.000 -0.454 0.000 0.832 96 D CB -0.091 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 0.742 120.974 120.300 -0.113 0.000 2.749 97 Y HA -0.361 4.189 4.550 -0.000 0.000 0.482 97 Y C 0.977 176.929 175.900 0.088 0.000 1.210 97 Y CA 1.793 59.922 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 1.416 177.725 176.300 0.016 0.000 1.112 98 D CA 0.275 54.296 54.000 0.036 0.000 0.834 98 D CB 0.255 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 -1.096 119.460 120.500 0.094 0.000 3.275 99 R HA 0.191 4.531 4.340 -0.000 0.000 0.154 99 R C -0.483 176.040 176.300 0.372 0.000 0.843 99 R CA 0.110 56.322 56.100 0.188 0.000 1.027 99 R CB 0.495 30.957 30.300 0.270 0.000 1.423 99 R HN 0.281 nan 8.270 nan 0.000 0.530 100 Y N -1.528 118.940 120.300 0.280 0.000 2.634 100 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 100 Y C -1.003 174.992 175.900 0.159 0.000 1.058 100 Y CA -1.475 56.800 58.100 0.291 0.000 1.081 100 Y CB 1.628 40.150 38.460 0.104 0.000 1.295 100 Y HN -0.207 nan 8.280 nan 0.000 0.487 101 V N 3.443 123.373 119.914 0.026 0.000 2.737 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 101 V C -1.654 174.246 176.094 -0.323 0.000 1.163 101 V CA -0.937 61.132 62.300 -0.386 0.000 0.925 101 V CB 1.760 33.072 31.823 -0.850 0.000 1.037 101 V HN 0.902 nan 8.190 nan 0.000 0.433 102 M N 7.309 126.739 119.600 -0.283 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 -0.279 0.000 1.068 102 M CA -0.147 55.058 55.300 -0.157 0.000 0.991 102 M CB 1.595 34.267 32.600 0.119 0.000 1.596 102 M HN 0.508 nan 8.290 nan 0.000 0.439 103 F N 1.344 121.200 119.950 -0.157 0.000 2.458 103 F HA 0.437 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 -0.504 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 4.303 123.460 119.070 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 6.610 127.548 121.223 -0.476 0.000 2.381 105 L HA 0.574 4.913 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 -0.762 53.876 54.840 -0.337 0.000 0.818 105 L CB 1.775 43.689 42.059 -0.241 0.000 1.310 105 L HN 0.574 nan 8.230 nan 0.000 0.416 106 I N 4.308 124.697 120.570 -0.301 0.000 2.474 106 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 106 I C -0.648 175.290 176.117 -0.298 0.000 1.005 106 I CA -0.564 60.573 61.300 -0.272 0.000 1.113 106 I CB 1.784 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 5.880 124.268 118.700 -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 40.256 38.487 -1.052 0.000 1.280 107 N HN 0.468 nan 8.380 nan 0.000 0.489 108 F N 2.742 122.605 119.950 -0.145 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 40.159 39.000 0.005 0.000 1.160 108 F HN 0.432 nan 8.300 nan 0.000 0.440 109 K N 5.445 125.315 120.400 -0.882 0.000 2.616 109 K HA 0.228 4.548 4.320 -0.000 0.000 0.255 109 K C -1.091 175.144 176.600 -0.608 0.000 0.995 109 K CA -0.547 55.396 56.287 -0.572 0.000 0.860 109 K CB 0.704 33.082 32.500 -0.203 0.000 1.264 109 K HN 0.796 nan 8.250 nan 0.000 0.451 110 N N 2.839 121.234 118.700 -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 -1.191 37.214 38.487 -0.137 0.000 0.895 110 N HN 1.143 nan 8.380 nan 0.000 0.545 111 G N -0.956 107.630 108.800 -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 0.700 120.718 120.200 -0.304 0.000 2.227 112 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 112 E C 0.360 176.890 176.600 -0.117 0.000 0.990 112 E CA 0.075 56.398 56.400 -0.129 0.000 0.856 112 E CB 1.467 31.127 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 -0.942 173.871 174.700 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 69.918 68.868 0.131 0.000 1.191 113 T HN 0.484 nan 8.240 nan 0.000 0.508 114 F N -1.558 118.402 119.950 0.016 0.000 2.708 114 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 114 F C -1.272 174.523 175.800 -0.009 0.000 1.120 114 F CA -1.142 56.859 58.000 0.003 0.000 0.978 114 F CB 1.226 40.215 39.000 -0.018 0.000 1.283 114 F HN 0.716 nan 8.300 nan 0.000 0.439 115 Q N 2.340 122.258 119.800 0.197 0.000 2.260 115 Q HA 0.715 5.054 4.340 -0.000 0.000 0.242 115 Q C -1.636 174.457 176.000 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 31.237 28.738 0.146 0.000 1.222 115 Q HN 0.756 nan 8.270 nan 0.000 0.453 116 L N 1.751 122.957 121.223 -0.029 0.000 2.493 116 L HA 0.534 4.873 4.340 -0.000 0.000 0.265 116 L C -1.746 175.104 176.870 -0.032 0.000 0.954 116 L CA -0.071 54.789 54.840 0.034 0.000 0.844 116 L CB 2.072 44.150 42.059 0.031 0.000 1.302 116 L HN 0.661 nan 8.230 nan 0.000 0.405 117 M N 5.616 125.255 119.600 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 54.492 55.300 0.146 0.000 0.916 117 M CB 2.259 34.928 32.600 0.114 0.000 1.630 117 M HN 0.461 nan 8.290 nan 0.000 0.442 118 V N 1.446 121.427 119.914 0.111 0.000 2.876 118 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 118 V C -1.576 174.216 176.094 -0.503 0.000 1.085 118 V CA -0.967 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 4.060 124.794 121.223 -0.815 0.000 2.325 119 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 119 L C -1.503 175.188 176.870 -0.299 0.000 1.004 119 L CA -0.232 54.167 54.840 -0.734 0.000 0.823 119 L CB 1.269 42.646 42.059 -1.137 0.000 1.236 119 L HN 0.715 nan 8.230 nan 0.000 0.415 120 Y N 3.009 123.311 120.300 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 2.246 40.789 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 -0.450 120.139 120.500 0.148 0.000 2.276 122 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 122 R C 0.781 177.183 176.300 0.169 0.000 1.017 122 R CA 0.836 56.868 56.100 -0.113 0.000 1.010 122 R CB -0.094 29.981 30.300 -0.375 0.000 0.900 122 R HN 0.615 nan 8.270 nan 0.000 0.469 123 T N -2.675 111.949 114.554 0.117 0.000 2.932 123 T HA 0.314 4.663 4.350 -0.000 0.000 0.289 123 T C 0.696 175.169 174.700 -0.378 0.000 1.039 123 T CA -0.990 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 -0.037 119.912 120.400 -0.751 0.000 2.281 124 K HA -0.058 4.261 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 1.332 57.189 56.287 -0.717 0.000 0.938 124 K CB 0.042 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 -1.645 118.665 120.400 -0.150 0.000 2.583 125 D HA 0.432 5.072 4.640 -0.000 0.000 0.248 125 D C -1.431 174.861 176.300 -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 0.201 177.076 176.870 0.007 0.000 1.034 126 L CA -1.202 53.652 54.840 0.024 0.000 0.832 126 L CB 1.889 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 -0.157 115.548 115.700 0.008 0.000 2.558 127 S HA -0.060 4.410 4.470 -0.000 0.000 0.293 127 S C 1.230 175.824 174.600 -0.009 0.000 1.292 127 S CA 0.119 58.319 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 2.760 118.457 115.700 -0.004 0.000 2.442 128 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 128 S C 1.201 175.798 174.600 -0.005 0.000 1.007 128 S CA 1.374 59.574 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 1.317 121.708 120.400 -0.015 0.000 2.123 129 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 129 D C 1.904 178.172 176.300 -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 1.395 121.914 120.570 -0.085 0.000 2.226 130 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 130 I C 2.035 178.103 176.117 -0.082 0.000 1.100 130 I CA 1.086 62.280 61.300 -0.176 0.000 1.374 130 I CB -0.836 37.037 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 2.009 178.669 176.600 0.101 0.000 1.050 131 K CA 0.663 56.986 56.287 0.060 0.000 0.945 131 K CB 0.067 32.595 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 1.905 178.520 176.600 0.024 0.000 0.979 132 E CA 1.001 57.418 56.400 0.029 0.000 0.803 132 E CB 0.069 29.773 29.700 0.007 0.000 0.761 132 E HN 0.196 nan 8.360 nan 0.000 0.451 133 K N -0.115 120.289 120.400 0.006 0.000 2.074 133 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 133 K C 2.177 178.798 176.600 0.034 0.000 1.048 133 K CA 1.431 57.716 56.287 -0.004 0.000 0.926 133 K CB -0.387 32.081 32.500 -0.054 0.000 0.713 133 K HN 0.047 nan 8.250 nan 0.000 0.444 134 F N 1.244 121.149 119.950 -0.075 0.000 2.146 134 F HA -0.015 4.511 4.527 -0.000 0.000 0.298 134 F C 2.089 177.878 175.800 -0.018 0.000 1.096 134 F CA 1.309 59.279 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 0.367 123.160 122.820 -0.045 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 1.962 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 -0.462 119.881 120.400 -0.096 0.000 2.025 136 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 136 K C 1.850 178.399 176.600 -0.085 0.000 1.049 136 K CA 1.268 57.511 56.287 -0.072 0.000 0.933 136 K CB -0.374 32.102 32.500 -0.040 0.000 0.714 136 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 0.021 119.169 119.300 -0.253 0.000 2.432 138 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 138 C C 2.656 177.615 174.990 -0.051 0.000 1.249 138 C CA 0.735 59.627 59.018 -0.210 0.000 1.725 138 C CB -0.762 26.770 27.740 -0.346 0.000 2.028 138 C HN 0.523 nan 8.230 nan 0.000 0.477 139 E N 0.980 121.139 120.200 -0.068 0.000 2.106 139 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 139 E C 2.231 178.808 176.600 -0.040 0.000 0.984 139 E CA 1.269 57.644 56.400 -0.041 0.000 0.806 139 E CB -0.298 29.374 29.700 -0.047 0.000 0.750 139 E HN 0.670 nan 8.360 nan 0.000 0.458 140 A N 0.966 123.755 122.820 -0.052 0.000 2.216 140 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 140 A C 1.097 178.503 177.584 -0.297 0.000 1.160 140 A CA 0.829 52.781 52.037 -0.142 0.000 0.725 140 A CB -0.283 18.631 19.000 -0.144 0.000 0.784 140 A HN 0.266 nan 8.150 nan 0.000 0.472 141 H N -1.754 117.272 119.070 -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 0.339 56.355 56.048 -0.053 0.000 0.993 141 H CB 0.218 29.939 29.762 -0.069 0.000 1.727 141 H HN 0.567 nan 8.280 nan 0.000 0.590 142 G N 1.670 110.494 108.800 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 0.324 175.248 174.900 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 2.635 123.232 120.570 0.044 0.000 2.352 143 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 143 I C 1.352 177.467 176.117 -0.003 0.000 1.036 143 I CA -0.004 61.311 61.300 0.024 0.000 1.336 143 I CB 1.157 39.170 38.000 0.021 0.000 1.407 143 I HN 0.269 nan 8.210 nan 0.000 0.497 144 T N 2.174 116.728 114.554 0.000 0.000 2.898 144 T HA 0.164 4.513 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 -0.497 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 0.224 120.718 120.500 -0.009 0.000 2.249 145 R HA -0.079 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 1.183 57.280 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 -0.514 119.889 120.400 0.005 0.000 2.317 146 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 146 D C 0.364 176.671 176.300 0.011 0.000 0.966 146 D CA 0.725 54.730 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 1.206 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 4.472 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 -0.295 61.052 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 5.382 126.017 120.570 0.108 0.000 2.378 149 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 149 I C -0.264 175.917 176.117 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 39.814 38.000 0.082 0.000 1.315 149 I HN 0.482 nan 8.210 nan 0.000 0.448 150 D N 7.052 127.505 120.400 0.090 0.000 2.380 150 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 150 D C 0.732 177.082 176.300 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 2.332 179.244 176.870 0.070 0.000 1.140 151 L CA 0.784 55.702 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 -3.160 111.425 114.554 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 0.973 63.082 62.100 0.015 0.000 1.125 152 T CB -0.110 68.764 68.868 0.009 0.000 0.874 152 T HN 0.236 nan 8.240 nan 0.000 0.494 153 K N 1.488 121.893 120.400 0.009 0.000 2.361 153 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 153 K C 1.470 178.066 176.600 -0.006 0.000 1.039 153 K CA 0.643 56.931 56.287 0.001 0.000 1.001 153 K CB 0.216 32.723 32.500 0.012 0.000 0.795 153 K HN 0.660 nan 8.250 nan 0.000 0.495 154 T N -1.678 112.872 114.554 -0.007 0.000 2.880 154 T HA 0.163 4.513 4.350 -0.000 0.000 0.279 154 T C -0.361 174.281 174.700 -0.096 0.000 0.990 154 T CA -1.030 61.057 62.100 -0.023 0.000 0.938 154 T CB 1.228 70.110 68.868 0.024 0.000 1.206 154 T HN -0.082 nan 8.240 nan 0.000 0.573 155 D N -0.348 119.981 120.400 -0.118 0.000 2.336 155 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 155 D C 0.250 176.239 176.300 -0.517 0.000 1.213 155 D CA -0.316 53.563 54.000 -0.201 0.000 0.870 155 D CB 0.386 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 3.402 123.523 120.500 -0.631 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 0.214 118.527 118.600 -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 0.197 56.471 56.329 -0.092 0.000 2.013 157 c CB -2.670 39.922 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