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 3ccs_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 H N 1.712 120.763 119.070 -0.031 0.000 2.573 2 H HA 0.847 5.403 4.556 0.000 0.000 0.351 2 H C -0.158 175.178 175.328 0.014 0.000 1.163 2 H CA -0.563 55.505 56.048 0.035 0.000 1.205 2 H CB 2.046 31.889 29.762 0.135 0.000 1.605 2 H HN 0.739 nan 8.280 nan 0.000 0.525 3 A N 3.608 126.553 122.820 0.209 0.000 2.280 3 A HA 0.305 4.625 4.320 0.000 0.000 0.320 3 A C -0.668 176.987 177.584 0.119 0.000 1.366 3 A CA -0.545 51.553 52.037 0.101 0.000 0.938 3 A CB -0.009 19.023 19.000 0.053 0.000 1.157 3 A HN 0.541 nan 8.150 nan 0.000 0.536 4 L N 3.449 124.724 121.223 0.088 0.000 2.292 4 L HA 0.492 4.832 4.340 0.000 0.000 0.284 4 L C -0.917 175.998 176.870 0.075 0.000 1.065 4 L CA -0.367 54.525 54.840 0.087 0.000 0.806 4 L CB 1.570 43.652 42.059 0.037 0.000 1.175 4 L HN 0.431 nan 8.230 nan 0.000 0.431 5 V N 4.297 124.266 119.914 0.091 0.000 2.488 5 V HA 0.191 4.311 4.120 0.000 0.000 0.293 5 V C -0.048 176.112 176.094 0.110 0.000 1.027 5 V CA -0.667 61.686 62.300 0.088 0.000 0.862 5 V CB 1.721 33.581 31.823 0.062 0.000 1.008 5 V HN 0.747 nan 8.190 nan 0.000 0.428 6 Q N 3.477 123.345 119.800 0.114 0.000 2.289 6 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 6 Q C 0.072 176.149 176.000 0.129 0.000 1.029 6 Q CA 0.218 56.093 55.803 0.119 0.000 0.896 6 Q CB 0.869 29.663 28.738 0.094 0.000 1.182 6 Q HN 0.794 nan 8.270 nan 0.000 0.385 7 L N 2.940 124.253 121.223 0.150 0.000 2.749 7 L HA 0.324 4.664 4.340 0.000 0.000 0.242 7 L C 0.357 177.326 176.870 0.165 0.000 1.103 7 L CA 0.023 54.965 54.840 0.169 0.000 0.906 7 L CB 0.457 42.619 42.059 0.170 0.000 1.228 7 L HN 0.513 nan 8.230 nan 0.000 0.517 8 R N 0.157 120.761 120.500 0.174 0.000 2.514 8 R HA 0.488 4.828 4.340 0.000 0.000 0.301 8 R C 0.235 176.610 176.300 0.125 0.000 0.962 8 R CA -0.458 55.753 56.100 0.185 0.000 0.882 8 R CB 1.787 32.273 30.300 0.311 0.000 1.143 8 R HN -0.022 nan 8.270 nan 0.000 0.452 9 G N 0.676 109.520 108.800 0.073 0.000 2.744 9 G HA2 -0.133 3.827 3.960 0.000 0.000 0.257 9 G HA3 -0.133 3.827 3.960 0.000 0.000 0.257 9 G C 0.603 175.470 174.900 -0.054 0.000 1.244 9 G CA -0.174 44.928 45.100 0.003 0.000 0.916 9 G HN 0.855 nan 8.290 nan 0.000 0.564 10 E N -1.751 118.399 120.200 -0.083 0.000 2.250 10 E HA 0.037 4.387 4.350 0.000 0.000 0.192 10 E C 0.623 177.159 176.600 -0.107 0.000 0.986 10 E CA -0.205 56.122 56.400 -0.121 0.000 0.849 10 E CB -0.071 29.564 29.700 -0.108 0.000 0.797 10 E HN 0.140 nan 8.360 nan 0.000 0.482 11 V N 3.333 123.205 119.914 -0.069 0.000 2.557 11 V HA -0.099 4.021 4.120 0.000 0.000 0.301 11 V C 0.429 176.498 176.094 -0.041 0.000 1.026 11 V CA 0.601 62.870 62.300 -0.051 0.000 1.137 11 V CB -0.097 31.706 31.823 -0.033 0.000 0.917 11 V HN 0.494 nan 8.190 nan 0.000 0.484 12 N N 0.538 119.210 118.700 -0.046 0.000 2.951 12 N HA -0.200 4.540 4.740 0.000 0.000 0.213 12 N C 0.255 175.749 175.510 -0.027 0.000 0.877 12 N CA 1.794 54.827 53.050 -0.029 0.000 1.042 12 N CB -0.803 37.691 38.487 0.012 0.000 1.005 12 N HN 0.911 nan 8.380 nan 0.000 0.604 13 M N 1.083 120.623 119.600 -0.099 0.000 2.217 13 M HA 0.241 4.721 4.480 0.000 0.000 0.354 13 M C 0.438 176.685 176.300 -0.088 0.000 1.225 13 M CA -0.113 55.071 55.300 -0.194 0.000 1.137 13 M CB 0.575 32.758 32.600 -0.696 0.000 1.576 13 M HN 0.010 nan 8.290 nan 0.000 0.461 14 H N 2.463 121.443 119.070 -0.151 0.000 3.073 14 H HA -0.054 4.502 4.556 -0.000 0.000 0.340 14 H C 0.712 175.974 175.328 -0.110 0.000 1.054 14 H CA 0.625 56.621 56.048 -0.087 0.000 1.372 14 H CB 0.520 30.263 29.762 -0.032 0.000 1.314 14 H HN 0.852 nan 8.280 nan 0.000 0.603 15 T N 1.426 115.997 114.554 0.027 0.000 2.777 15 T HA -0.163 4.187 4.350 0.000 0.000 0.266 15 T C 1.610 176.310 174.700 0.000 0.000 1.040 15 T CA 1.434 63.528 62.100 -0.011 0.000 1.141 15 T CB -0.211 68.645 68.868 -0.020 0.000 0.868 15 T HN 0.726 nan 8.240 nan 0.000 0.444 16 D N 1.349 121.771 120.400 0.036 0.000 2.218 16 D HA -0.084 4.556 4.640 0.000 0.000 0.204 16 D C 1.867 178.164 176.300 -0.004 0.000 0.976 16 D CA 0.830 54.841 54.000 0.018 0.000 0.853 16 D CB -0.566 40.254 40.800 0.033 0.000 0.939 16 D HN 0.419 nan 8.370 nan 0.000 0.481 17 I N -0.117 120.447 120.570 -0.010 0.000 2.400 17 I HA -0.142 4.028 4.170 0.000 0.000 0.248 17 I C 2.788 178.851 176.117 -0.091 0.000 1.109 17 I CA 0.534 61.806 61.300 -0.046 0.000 1.425 17 I CB -0.383 37.577 38.000 -0.067 0.000 1.094 17 I HN 0.023 nan 8.210 nan 0.000 0.425 18 Q N 1.112 120.841 119.800 -0.118 0.000 2.124 18 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 18 Q C 1.583 177.527 176.000 -0.095 0.000 0.977 18 Q CA 1.803 57.529 55.803 -0.129 0.000 0.850 18 Q CB 0.104 28.768 28.738 -0.124 0.000 0.901 18 Q HN 0.419 nan 8.270 nan 0.000 0.429 19 D N -0.590 119.771 120.400 -0.064 0.000 2.178 19 D HA -0.097 4.543 4.640 0.000 0.000 0.202 19 D C 1.723 177.990 176.300 -0.055 0.000 0.974 19 D CA 1.466 55.436 54.000 -0.050 0.000 0.841 19 D CB -0.147 40.636 40.800 -0.028 0.000 0.953 19 D HN 0.270 nan 8.370 nan 0.000 0.478 20 T N 1.109 115.632 114.554 -0.051 0.000 2.777 20 T HA -0.039 4.311 4.350 0.000 0.000 0.266 20 T C 2.233 176.901 174.700 -0.053 0.000 1.040 20 T CA 0.407 62.481 62.100 -0.043 0.000 1.141 20 T CB -0.195 68.654 68.868 -0.032 0.000 0.868 20 T HN 0.116 nan 8.240 nan 0.000 0.444 21 L N 0.638 121.817 121.223 -0.074 0.000 2.083 21 L HA -0.102 4.238 4.340 0.000 0.000 0.209 21 L C 2.657 179.427 176.870 -0.165 0.000 1.083 21 L CA 1.415 56.201 54.840 -0.089 0.000 0.752 21 L CB -0.430 41.574 42.059 -0.093 0.000 0.899 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N -0.701 119.368 120.200 -0.218 0.000 2.208 22 E HA -0.168 4.182 4.350 0.000 0.000 0.193 22 E C 2.226 178.730 176.600 -0.161 0.000 0.988 22 E CA 0.768 56.938 56.400 -0.384 0.000 0.828 22 E CB 0.035 29.575 29.700 -0.267 0.000 0.763 22 E HN 0.478 nan 8.360 nan 0.000 0.478 23 M N 0.201 119.758 119.600 -0.071 0.000 2.319 23 M HA -0.039 4.441 4.480 0.000 0.000 0.265 23 M C 1.140 177.452 176.300 0.019 0.000 1.068 23 M CA 0.891 56.184 55.300 -0.012 0.000 1.118 23 M CB 0.333 32.921 32.600 -0.020 0.000 1.395 23 M HN 0.059 nan 8.290 nan 0.000 0.435 24 L N 0.799 122.025 121.223 0.005 0.000 2.805 24 L HA 0.101 4.441 4.340 0.000 0.000 0.237 24 L C 0.139 177.033 176.870 0.039 0.000 1.252 24 L CA -0.284 54.591 54.840 0.058 0.000 1.064 24 L CB -0.766 41.328 42.059 0.057 0.000 1.361 24 L HN 0.386 nan 8.230 nan 0.000 0.474 25 N N 1.126 119.851 118.700 0.041 0.000 2.661 25 N HA -0.251 4.489 4.740 0.000 0.000 0.249 25 N C 0.057 175.644 175.510 0.128 0.000 1.142 25 N CA 1.114 54.236 53.050 0.119 0.000 0.727 25 N CB -0.889 37.673 38.487 0.125 0.000 1.099 25 N HN 0.496 nan 8.380 nan 0.000 0.558 26 I N 0.129 120.679 120.570 -0.033 0.000 2.382 26 I HA 0.185 4.355 4.170 0.000 0.000 0.285 26 I C 0.554 176.599 176.117 -0.120 0.000 1.007 26 I CA -0.543 60.788 61.300 0.051 0.000 1.142 26 I CB 0.677 38.717 38.000 0.066 0.000 1.289 26 I HN -0.055 nan 8.210 nan 0.000 0.453 27 H N 5.460 124.604 119.070 0.123 0.000 2.654 27 H HA 0.352 4.908 4.556 -0.000 0.000 0.264 27 H C -0.299 175.151 175.328 0.204 0.000 0.954 27 H CA 0.194 56.330 56.048 0.147 0.000 1.199 27 H CB 0.260 30.139 29.762 0.194 0.000 1.446 27 H HN 0.580 nan 8.280 nan 0.000 0.516 28 H N -1.002 117.915 119.070 -0.255 0.000 2.855 28 H HA 0.393 4.949 4.556 0.000 0.000 0.363 28 H C -0.492 174.663 175.328 -0.289 0.000 1.185 28 H CA -1.421 54.385 56.048 -0.404 0.000 1.174 28 H CB 2.222 31.530 29.762 -0.757 0.000 1.857 28 H HN -0.163 nan 8.280 nan 0.000 0.565 29 V N 1.965 121.852 119.914 -0.045 0.000 2.715 29 V HA -0.098 4.022 4.120 0.000 0.000 0.299 29 V C 0.504 176.631 176.094 0.055 0.000 1.054 29 V CA 0.132 62.440 62.300 0.013 0.000 1.077 29 V CB 0.635 32.464 31.823 0.011 0.000 0.972 29 V HN 0.922 nan 8.190 nan 0.000 0.484 30 N N 0.793 119.559 118.700 0.109 0.000 2.948 30 N HA -0.176 4.564 4.740 0.000 0.000 0.239 30 N C 0.068 175.729 175.510 0.252 0.000 0.954 30 N CA 1.038 54.178 53.050 0.149 0.000 0.941 30 N CB -1.530 37.025 38.487 0.114 0.000 1.101 30 N HN 0.908 nan 8.380 nan 0.000 0.579 31 H N -0.419 118.684 119.070 0.055 0.000 2.548 31 H HA 0.450 5.006 4.556 -0.000 0.000 0.331 31 H C 0.053 175.399 175.328 0.030 0.000 1.093 31 H CA -0.234 55.834 56.048 0.034 0.000 1.367 31 H CB 1.499 31.284 29.762 0.037 0.000 1.455 31 H HN 0.272 nan 8.280 nan 0.000 0.519 32 C N 3.645 122.990 119.300 0.074 0.000 2.456 32 C HA 0.531 4.991 4.460 0.000 0.000 0.325 32 C C 0.200 175.197 174.990 0.011 0.000 1.217 32 C CA -0.115 58.927 59.018 0.039 0.000 1.687 32 C CB 1.183 28.931 27.740 0.013 0.000 2.270 32 C HN 0.831 nan 8.230 nan 0.000 0.499 33 T N 4.701 119.266 114.554 0.019 0.000 2.906 33 T HA 0.593 4.943 4.350 0.000 0.000 0.295 33 T C -1.225 173.467 174.700 -0.013 0.000 1.061 33 T CA -0.461 61.639 62.100 0.000 0.000 1.000 33 T CB 0.957 69.835 68.868 0.015 0.000 1.103 33 T HN 0.673 nan 8.240 nan 0.000 0.486 34 L N 4.047 125.246 121.223 -0.040 0.000 2.297 34 L HA 0.585 4.925 4.340 0.000 0.000 0.277 34 L C 0.001 176.799 176.870 -0.121 0.000 1.040 34 L CA -0.943 53.861 54.840 -0.060 0.000 0.867 34 L CB 1.231 43.249 42.059 -0.068 0.000 1.244 34 L HN 0.330 nan 8.230 nan 0.000 0.433 35 V N 5.797 125.625 119.914 -0.143 0.000 2.472 35 V HA 0.528 4.648 4.120 0.000 0.000 0.290 35 V C -2.044 173.837 176.094 -0.355 0.000 1.037 35 V CA -1.787 60.306 62.300 -0.345 0.000 0.908 35 V CB 2.113 33.766 31.823 -0.283 0.000 0.985 35 V HN 0.401 nan 8.190 nan 0.000 0.454 36 P HA 0.179 nan 4.420 nan 0.000 0.310 36 P C -0.897 176.280 177.300 -0.204 0.000 1.309 36 P CA 0.075 62.979 63.100 -0.326 0.000 0.753 36 P CB 0.321 31.844 31.700 -0.294 0.000 1.491 37 E N -1.049 119.100 120.200 -0.086 0.000 3.117 37 E HA 0.245 4.595 4.350 0.000 0.000 0.262 37 E C -1.000 175.635 176.600 0.057 0.000 1.202 37 E CA -0.148 56.248 56.400 -0.007 0.000 0.853 37 E CB 0.601 30.248 29.700 -0.089 0.000 1.426 37 E HN 0.287 nan 8.360 nan 0.000 0.387 38 T N -0.556 114.083 114.554 0.142 0.000 2.905 38 T HA 0.160 4.510 4.350 0.000 0.000 0.283 38 T C 0.768 175.534 174.700 0.110 0.000 1.031 38 T CA -0.762 61.416 62.100 0.131 0.000 1.002 38 T CB 1.421 70.397 68.868 0.181 0.000 1.200 38 T HN 0.060 nan 8.240 nan 0.000 0.560 39 D N 0.698 121.138 120.400 0.067 0.000 2.097 39 D HA -0.064 4.576 4.640 0.000 0.000 0.195 39 D C 2.229 178.548 176.300 0.032 0.000 0.989 39 D CA 1.475 55.501 54.000 0.044 0.000 0.827 39 D CB -0.516 40.297 40.800 0.023 0.000 0.966 39 D HN 0.550 nan 8.370 nan 0.000 0.456 40 A N 0.414 123.236 122.820 0.003 0.000 1.841 40 A HA -0.228 4.092 4.320 0.000 0.000 0.216 40 A C 2.185 179.737 177.584 -0.053 0.000 1.199 40 A CA 1.358 53.354 52.037 -0.069 0.000 0.621 40 A CB -1.478 17.425 19.000 -0.163 0.000 0.835 40 A HN 0.303 nan 8.150 nan 0.000 0.445 41 Y N -0.594 119.704 120.300 -0.004 0.000 2.384 41 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 41 Y C 2.693 178.583 175.900 -0.017 0.000 1.152 41 Y CA 1.601 59.695 58.100 -0.009 0.000 1.258 41 Y CB -0.117 38.344 38.460 0.002 0.000 0.979 41 Y HN 0.273 nan 8.280 nan 0.000 0.549 42 R N -0.276 120.309 120.500 0.143 0.000 2.073 42 R HA -0.101 4.239 4.340 0.000 0.000 0.229 42 R C 2.549 178.864 176.300 0.025 0.000 1.120 42 R CA 1.054 57.203 56.100 0.082 0.000 0.967 42 R CB -0.622 29.727 30.300 0.081 0.000 0.862 42 R HN 0.416 nan 8.270 nan 0.000 0.436 43 G N 0.751 109.559 108.800 0.014 0.000 2.418 43 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 43 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 43 G C 1.442 176.328 174.900 -0.022 0.000 1.158 43 G CA 0.759 45.854 45.100 -0.008 0.000 0.771 43 G HN 0.187 nan 8.290 nan 0.000 0.545 44 M N 0.684 120.273 119.600 -0.017 0.000 2.080 44 M HA -0.109 4.371 4.480 0.000 0.000 0.260 44 M C 2.869 179.137 176.300 -0.054 0.000 1.068 44 M CA 1.905 57.192 55.300 -0.021 0.000 1.109 44 M CB -0.755 31.850 32.600 0.009 0.000 1.342 44 M HN 0.249 nan 8.290 nan 0.000 0.405 45 V N -1.494 118.362 119.914 -0.097 0.000 2.427 45 V HA -0.116 4.004 4.120 0.000 0.000 0.248 45 V C 2.472 178.404 176.094 -0.269 0.000 1.051 45 V CA 1.676 63.813 62.300 -0.271 0.000 1.048 45 V CB -1.854 29.666 31.823 -0.504 0.000 0.666 45 V HN 0.399 nan 8.190 nan 0.000 0.456 46 A N 0.460 123.187 122.820 -0.156 0.000 1.940 46 A HA -0.227 4.093 4.320 0.000 0.000 0.219 46 A C 2.410 179.964 177.584 -0.051 0.000 1.176 46 A CA 2.301 54.289 52.037 -0.082 0.000 0.631 46 A CB -0.610 18.372 19.000 -0.031 0.000 0.814 46 A HN 0.636 nan 8.150 nan 0.000 0.446 47 K N -0.517 119.857 120.400 -0.042 0.000 2.062 47 K HA -0.030 4.290 4.320 0.000 0.000 0.205 47 K C 1.495 178.113 176.600 0.031 0.000 1.051 47 K CA 1.393 57.673 56.287 -0.012 0.000 0.941 47 K CB -0.097 32.395 32.500 -0.013 0.000 0.719 47 K HN 0.248 nan 8.250 nan 0.000 0.440 48 V N 2.105 122.027 119.914 0.013 0.000 3.306 48 V HA -0.164 3.956 4.120 0.000 0.000 0.264 48 V C 1.935 178.077 176.094 0.079 0.000 1.149 48 V CA 0.946 63.300 62.300 0.091 0.000 1.143 48 V CB -0.714 31.122 31.823 0.021 0.000 0.767 48 V HN 0.493 nan 8.190 nan 0.000 0.476 49 N N 1.654 120.343 118.700 -0.018 0.000 2.182 49 N HA -0.304 4.436 4.740 0.000 0.000 0.200 49 N C 1.208 176.710 175.510 -0.014 0.000 0.989 49 N CA 2.401 55.456 53.050 0.009 0.000 0.907 49 N CB -0.087 38.410 38.487 0.017 0.000 1.048 49 N HN 0.591 nan 8.380 nan 0.000 0.494 50 D N -1.579 118.710 120.400 -0.185 0.000 2.349 50 D HA -0.017 4.623 4.640 0.000 0.000 0.215 50 D C 0.429 176.354 176.300 -0.625 0.000 1.016 50 D CA 0.368 54.102 54.000 -0.444 0.000 0.870 50 D CB -0.051 40.357 40.800 -0.653 0.000 0.917 50 D HN 0.410 nan 8.370 nan 0.000 0.524 51 F N 0.375 120.335 119.950 0.016 0.000 2.688 51 F HA 0.220 4.747 4.527 0.000 0.000 0.310 51 F C 0.491 176.315 175.800 0.040 0.000 1.098 51 F CA -0.343 57.668 58.000 0.019 0.000 1.228 51 F CB 0.969 39.972 39.000 0.005 0.000 1.042 51 F HN -0.275 nan 8.300 nan 0.000 0.557 52 V N -0.161 119.857 119.914 0.173 0.000 3.156 52 V HA 0.900 5.020 4.120 0.000 0.000 0.311 52 V C -1.316 174.910 176.094 0.220 0.000 1.208 52 V CA -0.989 61.417 62.300 0.176 0.000 1.063 52 V CB 2.218 34.125 31.823 0.139 0.000 1.098 52 V HN -0.077 nan 8.190 nan 0.000 0.452 53 A N 2.246 125.209 122.820 0.239 0.000 2.446 53 A HA 0.830 5.150 4.320 0.000 0.000 0.282 53 A C -1.096 176.617 177.584 0.216 0.000 1.102 53 A CA -0.379 51.802 52.037 0.240 0.000 0.737 53 A CB 0.755 19.802 19.000 0.078 0.000 1.212 53 A HN 1.234 nan 8.150 nan 0.000 0.434 54 F N 0.959 120.917 119.950 0.013 0.000 2.654 54 F HA 1.003 5.530 4.527 0.000 0.000 0.334 54 F C 0.340 176.093 175.800 -0.078 0.000 1.078 54 F CA -0.540 57.417 58.000 -0.073 0.000 0.986 54 F CB 1.599 40.526 39.000 -0.122 0.000 1.362 54 F HN 1.205 nan 8.300 nan 0.000 0.498 55 G N 0.256 109.027 108.800 -0.048 0.000 2.321 55 G HA2 0.258 4.218 3.960 0.000 0.000 0.298 55 G HA3 0.258 4.218 3.960 0.000 0.000 0.298 55 G C -2.405 172.680 174.900 0.307 0.000 1.385 55 G CA -1.076 44.003 45.100 -0.035 0.000 0.856 55 G HN 1.010 nan 8.290 nan 0.000 0.584 56 E N 1.348 121.740 120.200 0.320 0.000 2.130 56 E HA 0.477 4.827 4.350 0.000 0.000 0.284 56 E C -2.063 174.579 176.600 0.069 0.000 1.018 56 E CA -1.884 54.620 56.400 0.174 0.000 0.817 56 E CB 1.446 31.190 29.700 0.075 0.000 1.078 56 E HN 0.259 nan 8.360 nan 0.000 0.396 57 P HA 0.039 nan 4.420 nan 0.000 0.281 57 P C -0.702 176.600 177.300 0.004 0.000 1.249 57 P CA -0.526 62.582 63.100 0.013 0.000 0.810 57 P CB 1.298 33.000 31.700 0.004 0.000 1.008 58 S N 0.759 116.462 115.700 0.006 0.000 2.565 58 S HA 0.039 4.509 4.470 0.000 0.000 0.276 58 S C 1.474 176.080 174.600 0.010 0.000 1.326 58 S CA -0.218 57.988 58.200 0.010 0.000 1.045 58 S CB 0.962 64.169 63.200 0.013 0.000 0.918 58 S HN 0.525 nan 8.310 nan 0.000 0.505 59 Q N 2.034 121.846 119.800 0.020 0.000 2.118 59 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 59 Q C 1.668 177.685 176.000 0.028 0.000 0.998 59 Q CA 2.665 58.488 55.803 0.033 0.000 0.872 59 Q CB -0.457 28.325 28.738 0.073 0.000 0.925 59 Q HN 0.939 nan 8.270 nan 0.000 0.414 60 E N -0.773 119.442 120.200 0.026 0.000 2.023 60 E HA -0.202 4.148 4.350 0.000 0.000 0.196 60 E C 2.125 178.731 176.600 0.009 0.000 1.003 60 E CA 1.842 58.253 56.400 0.019 0.000 0.809 60 E CB -0.315 29.394 29.700 0.016 0.000 0.755 60 E HN 0.408 nan 8.360 nan 0.000 0.449 61 T N 1.766 116.324 114.554 0.005 0.000 2.684 61 T HA -0.163 4.187 4.350 0.000 0.000 0.267 61 T C 1.836 176.532 174.700 -0.007 0.000 1.036 61 T CA 1.108 63.207 62.100 -0.001 0.000 1.148 61 T CB -0.355 68.511 68.868 -0.002 0.000 0.863 61 T HN 0.031 nan 8.240 nan 0.000 0.436 62 L N 1.415 122.634 121.223 -0.007 0.000 2.129 62 L HA -0.094 4.246 4.340 0.000 0.000 0.212 62 L C 2.141 179.001 176.870 -0.016 0.000 1.087 62 L CA 1.737 56.568 54.840 -0.016 0.000 0.757 62 L CB -0.668 41.378 42.059 -0.021 0.000 0.896 62 L HN 0.300 nan 8.230 nan 0.000 0.434 63 E N -1.415 118.783 120.200 -0.005 0.000 2.072 63 E HA -0.144 4.205 4.350 0.000 0.000 0.190 63 E C 1.897 178.492 176.600 -0.008 0.000 0.982 63 E CA 1.547 57.946 56.400 -0.001 0.000 0.803 63 E CB -0.114 29.594 29.700 0.014 0.000 0.755 63 E HN 0.539 nan 8.360 nan 0.000 0.453 64 T N 0.618 115.167 114.554 -0.008 0.000 2.788 64 T HA -0.112 4.238 4.350 0.000 0.000 0.268 64 T C 2.047 176.733 174.700 -0.023 0.000 1.044 64 T CA 0.778 62.870 62.100 -0.014 0.000 1.139 64 T CB -0.132 68.729 68.868 -0.012 0.000 0.867 64 T HN -0.037 nan 8.240 nan 0.000 0.454 65 V N 1.275 121.174 119.914 -0.025 0.000 2.283 65 V HA -0.048 4.072 4.120 0.000 0.000 0.243 65 V C 2.510 178.576 176.094 -0.047 0.000 1.039 65 V CA 1.304 63.584 62.300 -0.034 0.000 1.016 65 V CB -0.596 31.209 31.823 -0.030 0.000 0.650 65 V HN 0.412 nan 8.190 nan 0.000 0.449 66 L N 0.058 121.253 121.223 -0.047 0.000 2.042 66 L HA -0.226 4.114 4.340 0.000 0.000 0.210 66 L C 2.706 179.536 176.870 -0.067 0.000 1.076 66 L CA 1.733 56.536 54.840 -0.062 0.000 0.749 66 L CB -0.772 41.256 42.059 -0.051 0.000 0.893 66 L HN 0.397 nan 8.230 nan 0.000 0.432 67 A N -1.269 121.524 122.820 -0.045 0.000 1.902 67 A HA -0.249 4.071 4.320 0.000 0.000 0.217 67 A C 2.421 179.971 177.584 -0.056 0.000 1.181 67 A CA 2.533 54.547 52.037 -0.040 0.000 0.623 67 A CB -0.741 18.248 19.000 -0.019 0.000 0.818 67 A HN 0.403 nan 8.150 nan 0.000 0.443 68 T N -2.510 112.011 114.554 -0.055 0.000 3.031 68 T HA 0.048 4.398 4.350 0.000 0.000 0.254 68 T C 1.696 176.353 174.700 -0.071 0.000 1.060 68 T CA 0.776 62.841 62.100 -0.058 0.000 1.135 68 T CB -0.095 68.743 68.868 -0.049 0.000 0.896 68 T HN 0.339 nan 8.240 nan 0.000 0.472 69 R N 0.556 121.008 120.500 -0.079 0.000 2.446 69 R HA 0.505 4.845 4.340 0.000 0.000 0.254 69 R C 0.628 176.852 176.300 -0.127 0.000 0.918 69 R CA -0.018 56.027 56.100 -0.092 0.000 1.069 69 R CB 0.025 30.281 30.300 -0.074 0.000 1.194 69 R HN 0.356 nan 8.270 nan 0.000 0.534 70 A N 1.516 124.250 122.820 -0.143 0.000 2.351 70 A HA 0.417 4.737 4.320 0.000 0.000 0.257 70 A C -0.256 177.178 177.584 -0.249 0.000 1.087 70 A CA 0.045 51.973 52.037 -0.182 0.000 0.798 70 A CB 0.606 19.499 19.000 -0.177 0.000 1.033 70 A HN 0.152 nan 8.150 nan 0.000 0.488 71 E N 0.915 120.953 120.200 -0.270 0.000 2.429 71 E HA 0.436 4.786 4.350 0.000 0.000 0.276 71 E C -2.726 173.665 176.600 -0.349 0.000 0.953 71 E CA -1.854 54.357 56.400 -0.314 0.000 0.787 71 E CB 1.842 31.417 29.700 -0.209 0.000 1.307 71 E HN 0.414 nan 8.360 nan 0.000 0.458 72 P HA -0.010 nan 4.420 nan 0.000 0.280 72 P C 0.334 177.580 177.300 -0.090 0.000 1.278 72 P CA -0.371 62.593 63.100 -0.227 0.000 0.787 72 P CB 0.525 32.173 31.700 -0.085 0.000 1.163 73 L N -0.657 120.565 121.223 -0.002 0.000 2.131 73 L HA 0.030 4.370 4.340 0.000 0.000 0.206 73 L C 0.509 177.371 176.870 -0.013 0.000 1.087 73 L CA 1.937 56.776 54.840 -0.002 0.000 0.767 73 L CB -0.479 41.598 42.059 0.030 0.000 0.917 73 L HN 0.323 nan 8.230 nan 0.000 0.441 74 E N -1.291 118.909 120.200 -0.001 0.000 2.260 74 E HA 0.575 4.925 4.350 0.000 0.000 0.266 74 E C -0.571 176.027 176.600 -0.003 0.000 0.887 74 E CA -0.054 56.343 56.400 -0.005 0.000 0.777 74 E CB 1.477 31.182 29.700 0.009 0.000 1.205 74 E HN 0.148 nan 8.360 nan 0.000 0.414 75 G N 2.033 110.821 108.800 -0.020 0.000 2.326 75 G HA2 -0.102 3.858 3.960 0.000 0.000 0.413 75 G HA3 -0.102 3.858 3.960 0.000 0.000 0.413 75 G C -0.532 174.341 174.900 -0.046 0.000 1.444 75 G CA -0.772 44.318 45.100 -0.017 0.000 1.002 75 G HN 0.497 nan 8.290 nan 0.000 0.649 76 D N -0.072 120.309 120.400 -0.032 0.000 2.360 76 D HA 0.422 5.062 4.640 0.000 0.000 0.210 76 D C 1.738 178.003 176.300 -0.059 0.000 1.047 76 D CA 1.075 55.049 54.000 -0.043 0.000 0.854 76 D CB 0.233 41.021 40.800 -0.020 0.000 0.936 76 D HN 0.929 nan 8.370 nan 0.000 0.514 77 A N 0.567 123.356 122.820 -0.053 0.000 2.520 77 A HA 0.102 4.422 4.320 0.000 0.000 0.235 77 A C -0.018 177.449 177.584 -0.195 0.000 1.065 77 A CA 0.063 52.066 52.037 -0.057 0.000 0.764 77 A CB 0.172 19.211 19.000 0.065 0.000 1.002 77 A HN 0.061 nan 8.150 nan 0.000 0.502 78 D N 0.644 120.962 120.400 -0.135 0.000 2.304 78 D HA 0.390 5.030 4.640 0.000 0.000 0.250 78 D C -0.382 175.724 176.300 -0.323 0.000 1.107 78 D CA 0.105 54.001 54.000 -0.174 0.000 0.885 78 D CB 1.285 42.054 40.800 -0.052 0.000 1.192 78 D HN 0.127 nan 8.370 nan 0.000 0.436 79 V N 3.769 123.459 119.914 -0.373 0.000 2.288 79 V HA 0.211 4.331 4.120 0.000 0.000 0.266 79 V C -0.220 175.841 176.094 -0.055 0.000 1.048 79 V CA -0.557 61.506 62.300 -0.395 0.000 0.842 79 V CB 0.421 31.932 31.823 -0.521 0.000 1.064 79 V HN 0.513 nan 8.190 nan 0.000 0.472 80 D N 1.672 122.147 120.400 0.124 0.000 2.525 80 D HA 0.312 4.952 4.640 0.000 0.000 0.249 80 D C 0.700 177.118 176.300 0.197 0.000 1.072 80 D CA -0.880 53.197 54.000 0.128 0.000 1.067 80 D CB 0.812 41.676 40.800 0.107 0.000 1.282 80 D HN 0.155 nan 8.370 nan 0.000 0.587 81 D N -0.116 120.365 120.400 0.136 0.000 2.126 81 D HA -0.254 4.386 4.640 0.000 0.000 0.190 81 D C 1.412 177.800 176.300 0.147 0.000 1.001 81 D CA 1.504 55.582 54.000 0.131 0.000 0.841 81 D CB 0.098 40.949 40.800 0.086 0.000 0.949 81 D HN 0.707 nan 8.370 nan 0.000 0.446 82 E N -0.130 120.150 120.200 0.134 0.000 2.085 82 E HA -0.205 4.145 4.350 0.000 0.000 0.194 82 E C 2.087 178.769 176.600 0.137 0.000 0.994 82 E CA 1.050 57.513 56.400 0.105 0.000 0.801 82 E CB -0.196 29.560 29.700 0.093 0.000 0.743 82 E HN 0.356 nan 8.360 nan 0.000 0.453 83 W N 0.592 121.943 121.300 0.085 0.000 2.354 83 W HA -0.241 4.419 4.660 0.000 0.000 0.315 83 W C 2.182 178.824 176.519 0.204 0.000 1.206 83 W CA 1.909 59.356 57.345 0.170 0.000 1.290 83 W CB -0.503 29.036 29.460 0.132 0.000 1.152 83 W HN -0.082 nan 8.180 nan 0.000 0.489 84 V N 1.400 121.625 119.914 0.518 0.000 2.250 84 V HA -0.404 3.716 4.120 0.000 0.000 0.250 84 V C 2.460 178.657 176.094 0.171 0.000 1.060 84 V CA 2.575 65.114 62.300 0.400 0.000 1.030 84 V CB -1.986 30.021 31.823 0.306 0.000 0.643 84 V HN 0.376 nan 8.190 nan 0.000 0.445 85 A N -0.340 122.540 122.820 0.100 0.000 1.892 85 A HA -0.307 4.013 4.320 0.000 0.000 0.218 85 A C 2.162 179.681 177.584 -0.107 0.000 1.188 85 A CA 2.284 54.328 52.037 0.012 0.000 0.631 85 A CB -0.589 18.415 19.000 0.006 0.000 0.822 85 A HN 0.690 nan 8.150 nan 0.000 0.447 86 E N -1.509 118.545 120.200 -0.243 0.000 2.150 86 E HA -0.148 4.202 4.350 0.000 0.000 0.193 86 E C 1.661 177.856 176.600 -0.675 0.000 0.985 86 E CA 1.291 57.390 56.400 -0.503 0.000 0.814 86 E CB -0.163 29.096 29.700 -0.735 0.000 0.752 86 E HN 0.823 nan 8.360 nan 0.000 0.466 87 H N -0.792 118.038 119.070 -0.401 0.000 2.788 87 H HA 0.188 4.744 4.556 -0.000 0.000 0.262 87 H C 0.899 176.144 175.328 -0.138 0.000 0.968 87 H CA 0.509 56.330 56.048 -0.379 0.000 1.218 87 H CB 0.610 29.891 29.762 -0.801 0.000 1.443 87 H HN 0.008 nan 8.280 nan 0.000 0.478 88 T N 0.965 115.570 114.554 0.086 0.000 2.833 88 T HA 0.090 4.440 4.350 0.000 0.000 0.292 88 T C 0.564 175.344 174.700 0.133 0.000 1.031 88 T CA -0.407 61.821 62.100 0.213 0.000 0.937 88 T CB 0.902 69.998 68.868 0.380 0.000 1.256 88 T HN 0.063 nan 8.240 nan 0.000 0.551 89 D N -0.625 119.876 120.400 0.168 0.000 2.402 89 D HA 0.242 4.882 4.640 0.000 0.000 0.216 89 D C -0.520 175.435 176.300 -0.575 0.000 1.128 89 D CA 0.129 54.019 54.000 -0.183 0.000 0.833 89 D CB 0.019 40.682 40.800 -0.229 0.000 0.971 89 D HN 0.372 nan 8.370 nan 0.000 0.503 90 Y N 0.085 120.413 120.300 0.047 0.000 2.699 90 Y HA 0.325 4.875 4.550 0.000 0.000 0.326 90 Y C 1.370 177.292 175.900 0.035 0.000 1.141 90 Y CA -0.976 57.155 58.100 0.052 0.000 1.246 90 Y CB 0.983 39.490 38.460 0.079 0.000 1.426 90 Y HN -0.297 nan 8.280 nan 0.000 0.559 91 D N -0.762 119.731 120.400 0.154 0.000 2.454 91 D HA 0.086 4.726 4.640 0.000 0.000 0.214 91 D C -0.579 175.784 176.300 0.105 0.000 1.088 91 D CA 0.719 54.769 54.000 0.084 0.000 0.855 91 D CB 0.629 41.453 40.800 0.041 0.000 1.025 91 D HN 0.649 nan 8.370 nan 0.000 0.502 92 D N -0.980 119.510 120.400 0.151 0.000 2.738 92 D HA 0.087 4.727 4.640 0.000 0.000 0.308 92 D C 0.937 177.320 176.300 0.138 0.000 1.311 92 D CA -0.662 53.415 54.000 0.129 0.000 0.799 92 D CB 0.536 41.388 40.800 0.088 0.000 1.332 92 D HN -0.207 nan 8.370 nan 0.000 0.441 93 I N 0.296 120.929 120.570 0.105 0.000 2.163 93 I HA -0.282 3.888 4.170 0.000 0.000 0.243 93 I C 2.191 178.344 176.117 0.061 0.000 1.085 93 I CA 1.659 63.003 61.300 0.075 0.000 1.347 93 I CB -0.346 37.685 38.000 0.052 0.000 1.044 93 I HN 0.314 nan 8.210 nan 0.000 0.408 94 S N 0.722 116.465 115.700 0.072 0.000 2.383 94 S HA -0.159 4.311 4.470 0.000 0.000 0.229 94 S C 2.109 176.784 174.600 0.125 0.000 1.030 94 S CA 1.409 59.658 58.200 0.081 0.000 1.002 94 S CB -0.778 62.462 63.200 0.066 0.000 0.829 94 S HN 0.673 nan 8.310 nan 0.000 0.467 95 G N 1.478 110.371 108.800 0.155 0.000 2.418 95 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 95 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 95 G C 1.362 176.387 174.900 0.208 0.000 1.158 95 G CA 0.775 46.039 45.100 0.273 0.000 0.771 95 G HN 0.393 nan 8.290 nan 0.000 0.545 96 L N 1.493 122.676 121.223 -0.067 0.000 1.988 96 L HA 0.191 4.531 4.340 0.000 0.000 0.207 96 L C 3.133 179.854 176.870 -0.248 0.000 1.071 96 L CA 2.214 56.755 54.840 -0.499 0.000 0.744 96 L CB -1.043 40.845 42.059 -0.284 0.000 0.893 96 L HN 0.239 nan 8.230 nan 0.000 0.433 97 A N -1.045 121.725 122.820 -0.082 0.000 1.997 97 A HA -0.331 3.989 4.320 0.000 0.000 0.221 97 A C 2.304 179.878 177.584 -0.018 0.000 1.172 97 A CA 2.283 54.295 52.037 -0.042 0.000 0.645 97 A CB -1.282 17.722 19.000 0.007 0.000 0.813 97 A HN 0.604 nan 8.150 nan 0.000 0.454 98 F N 0.567 120.484 119.950 -0.055 0.000 2.128 98 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 98 F C 2.493 178.282 175.800 -0.018 0.000 1.100 98 F CA 1.222 59.213 58.000 -0.015 0.000 1.260 98 F CB -0.443 38.575 39.000 0.030 0.000 1.009 98 F HN 0.230 nan 8.300 nan 0.000 0.476 99 A N 0.775 123.583 122.820 -0.020 0.000 1.933 99 A HA -0.103 4.217 4.320 0.000 0.000 0.218 99 A C 2.270 179.744 177.584 -0.183 0.000 1.175 99 A CA 1.685 53.687 52.037 -0.060 0.000 0.628 99 A CB -1.145 17.924 19.000 0.115 0.000 0.814 99 A HN 0.516 nan 8.150 nan 0.000 0.444 100 L N -0.800 120.301 121.223 -0.202 0.000 1.976 100 L HA -0.198 4.142 4.340 0.000 0.000 0.209 100 L C 2.584 179.338 176.870 -0.193 0.000 1.071 100 L CA 1.397 56.134 54.840 -0.171 0.000 0.746 100 L CB -0.661 41.308 42.059 -0.151 0.000 0.890 100 L HN 0.359 nan 8.230 nan 0.000 0.432 101 L N -0.226 120.858 121.223 -0.231 0.000 2.081 101 L HA -0.222 4.118 4.340 0.000 0.000 0.212 101 L C 2.610 179.308 176.870 -0.286 0.000 1.080 101 L CA 1.636 56.333 54.840 -0.240 0.000 0.754 101 L CB -0.568 41.350 42.059 -0.235 0.000 0.893 101 L HN 0.406 nan 8.230 nan 0.000 0.433 102 S N -1.484 113.972 115.700 -0.407 0.000 2.603 102 S HA -0.023 4.447 4.470 0.000 0.000 0.220 102 S C 0.545 175.034 174.600 -0.185 0.000 0.967 102 S CA -0.087 57.906 58.200 -0.346 0.000 0.920 102 S CB -0.202 62.688 63.200 -0.517 0.000 0.773 102 S HN 0.479 nan 8.310 nan 0.000 0.529 103 E N 0.017 120.119 120.200 -0.163 0.000 2.287 103 E HA -0.202 4.148 4.350 0.000 0.000 0.229 103 E C 0.292 176.863 176.600 -0.049 0.000 1.194 103 E CA 0.587 56.927 56.400 -0.100 0.000 0.704 103 E CB -1.226 28.421 29.700 -0.089 0.000 1.216 103 E HN 0.496 nan 8.360 nan 0.000 0.381 104 E N -0.367 119.814 120.200 -0.031 0.000 2.340 104 E HA 0.137 4.487 4.350 0.000 0.000 0.198 104 E C 0.472 177.108 176.600 0.061 0.000 0.961 104 E CA 1.176 57.597 56.400 0.034 0.000 0.905 104 E CB 0.882 30.635 29.700 0.088 0.000 0.884 104 E HN 0.234 nan 8.360 nan 0.000 0.491 105 T N -1.657 112.920 114.554 0.038 0.000 2.754 105 T HA 0.563 4.913 4.350 0.000 0.000 0.296 105 T C -1.417 173.284 174.700 0.003 0.000 1.205 105 T CA -0.225 61.907 62.100 0.052 0.000 1.009 105 T CB 1.127 70.067 68.868 0.120 0.000 1.368 105 T HN 0.077 nan 8.240 nan 0.000 0.509 106 T N 0.497 115.061 114.554 0.017 0.000 2.906 106 T HA 0.538 4.888 4.350 0.000 0.000 0.295 106 T C 1.457 176.160 174.700 0.005 0.000 1.061 106 T CA -0.871 61.228 62.100 -0.002 0.000 1.000 106 T CB 1.146 70.023 68.868 0.015 0.000 1.103 106 T HN 0.458 nan 8.240 nan 0.000 0.486 107 L N 0.292 121.507 121.223 -0.013 0.000 2.129 107 L HA -0.119 4.221 4.340 0.000 0.000 0.212 107 L C 3.026 179.910 176.870 0.024 0.000 1.087 107 L CA 1.527 56.363 54.840 -0.007 0.000 0.757 107 L CB -0.405 41.636 42.059 -0.030 0.000 0.896 107 L HN 0.749 nan 8.230 nan 0.000 0.434 108 R N 0.234 120.751 120.500 0.029 0.000 2.075 108 R HA -0.137 4.203 4.340 0.000 0.000 0.226 108 R C 2.083 178.419 176.300 0.059 0.000 1.114 108 R CA 1.132 57.257 56.100 0.042 0.000 0.972 108 R CB -0.043 30.282 30.300 0.040 0.000 0.869 108 R HN 0.347 nan 8.270 nan 0.000 0.437 109 E N -0.072 120.166 120.200 0.062 0.000 2.209 109 E HA -0.172 4.178 4.350 0.000 0.000 0.196 109 E C 1.128 177.788 176.600 0.100 0.000 0.993 109 E CA 0.834 57.279 56.400 0.075 0.000 0.819 109 E CB 0.228 29.973 29.700 0.076 0.000 0.745 109 E HN 0.355 nan 8.360 nan 0.000 0.477 110 Q N -0.800 119.068 119.800 0.114 0.000 2.246 110 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 110 Q C 0.732 176.849 176.000 0.194 0.000 0.883 110 Q CA 0.495 56.396 55.803 0.163 0.000 0.952 110 Q CB 1.165 30.011 28.738 0.179 0.000 1.078 110 Q HN 0.351 nan 8.270 nan 0.000 0.493 111 G N 1.167 110.055 108.800 0.146 0.000 2.198 111 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 111 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 111 G C -0.239 174.760 174.900 0.165 0.000 1.042 111 G CA 0.109 45.304 45.100 0.158 0.000 0.791 111 G HN 0.295 nan 8.290 nan 0.000 0.502 112 L N 0.319 121.595 121.223 0.088 0.000 2.346 112 L HA 0.668 5.008 4.340 0.000 0.000 0.274 112 L C 1.032 177.885 176.870 -0.030 0.000 1.007 112 L CA -0.813 54.021 54.840 -0.010 0.000 0.818 112 L CB 2.033 44.070 42.059 -0.036 0.000 1.284 112 L HN 0.213 nan 8.230 nan 0.000 0.424 113 S N 2.572 118.230 115.700 -0.070 0.000 2.546 113 S HA 0.101 4.571 4.470 0.000 0.000 0.290 113 S C -1.627 172.942 174.600 -0.052 0.000 1.290 113 S CA -0.798 57.366 58.200 -0.060 0.000 1.069 113 S CB 0.647 63.791 63.200 -0.093 0.000 0.846 113 S HN 0.407 nan 8.310 nan 0.000 0.495 114 P HA 0.027 nan 4.420 nan 0.000 0.226 114 P C -0.165 177.121 177.300 -0.023 0.000 1.146 114 P CA 0.868 63.963 63.100 -0.009 0.000 0.773 114 P CB 0.021 31.736 31.700 0.026 0.000 0.772 115 T N 0.457 114.981 114.554 -0.051 0.000 2.797 115 T HA 0.444 4.794 4.350 0.000 0.000 0.279 115 T C -0.146 174.460 174.700 -0.156 0.000 0.991 115 T CA -0.499 61.548 62.100 -0.089 0.000 0.979 115 T CB 0.974 69.779 68.868 -0.104 0.000 0.943 115 T HN -0.169 nan 8.240 nan 0.000 0.444 116 L N 3.941 125.075 121.223 -0.147 0.000 2.272 116 L HA 0.425 4.765 4.340 0.000 0.000 0.284 116 L C 0.670 177.411 176.870 -0.216 0.000 1.045 116 L CA -0.648 54.101 54.840 -0.152 0.000 0.842 116 L CB 0.561 42.565 42.059 -0.091 0.000 1.224 116 L HN 0.426 nan 8.230 nan 0.000 0.430 117 R N 4.727 125.041 120.500 -0.310 0.000 2.609 117 R HA 0.307 4.647 4.340 0.000 0.000 0.271 117 R C -0.250 175.983 176.300 -0.112 0.000 1.403 117 R CA -0.247 55.618 56.100 -0.391 0.000 1.138 117 R CB -0.088 29.955 30.300 -0.428 0.000 1.142 117 R HN 0.545 nan 8.270 nan 0.000 0.559 118 L N 0.954 122.164 121.223 -0.022 0.000 2.475 118 L HA 0.219 4.559 4.340 0.000 0.000 0.250 118 L C 0.724 177.658 176.870 0.107 0.000 1.224 118 L CA -0.445 54.422 54.840 0.045 0.000 0.821 118 L CB 0.043 42.133 42.059 0.051 0.000 1.141 118 L HN 0.504 nan 8.230 nan 0.000 0.494 119 H N -0.367 118.706 119.070 0.005 0.000 2.533 119 H HA 0.364 4.920 4.556 -0.000 0.000 0.343 119 H C -2.483 172.846 175.328 0.001 0.000 1.160 119 H CA -1.976 54.076 56.048 0.006 0.000 1.218 119 H CB 1.962 31.721 29.762 -0.006 0.000 1.566 119 H HN 0.241 nan 8.280 nan 0.000 0.522 120 P HA -0.028 nan 4.420 nan 0.000 0.264 120 P C -2.552 174.791 177.300 0.072 0.000 1.183 120 P CA -0.615 62.410 63.100 -0.125 0.000 0.763 120 P CB 0.051 31.588 31.700 -0.271 0.000 0.807 121 P HA -0.030 nan 4.420 nan 0.000 0.260 121 P C -0.424 176.899 177.300 0.038 0.000 1.185 121 P CA 0.537 63.654 63.100 0.028 0.000 0.763 121 P CB 0.507 32.198 31.700 -0.015 0.000 0.776 122 R N 2.693 123.233 120.500 0.065 0.000 2.370 122 R HA 0.357 4.697 4.340 0.000 0.000 0.309 122 R C 1.451 177.770 176.300 0.031 0.000 1.059 122 R CA 0.527 56.658 56.100 0.052 0.000 0.981 122 R CB -0.262 30.056 30.300 0.030 0.000 0.972 122 R HN 0.823 nan 8.270 nan 0.000 0.437 123 G N 1.663 110.478 108.800 0.026 0.000 2.141 123 G HA2 -0.190 3.770 3.960 0.000 0.000 0.242 123 G HA3 -0.190 3.770 3.960 0.000 0.000 0.242 123 G C 0.510 175.427 174.900 0.028 0.000 0.982 123 G CA -0.141 44.974 45.100 0.025 0.000 0.662 123 G HN 1.199 nan 8.290 nan 0.000 0.527 124 G N -0.721 108.085 108.800 0.009 0.000 2.825 124 G HA2 0.197 4.157 3.960 0.000 0.000 0.684 124 G HA3 0.197 4.157 3.960 0.000 0.000 0.684 124 G C 0.012 174.960 174.900 0.080 0.000 1.528 124 G CA 0.510 45.607 45.100 -0.005 0.000 0.963 124 G HN 2.148 nan 8.290 nan 0.000 0.577 125 H N -0.708 118.386 119.070 0.039 0.000 2.490 125 H HA 0.606 5.162 4.556 -0.000 0.000 0.354 125 H C 0.143 175.499 175.328 0.047 0.000 1.365 125 H CA -0.308 55.767 56.048 0.046 0.000 1.413 125 H CB 1.205 30.998 29.762 0.051 0.000 1.631 125 H HN 0.298 nan 8.280 nan 0.000 0.607 126 D N -0.286 120.202 120.400 0.146 0.000 2.324 126 D HA 0.180 4.820 4.640 0.000 0.000 0.235 126 D C 0.623 176.902 176.300 -0.034 0.000 1.095 126 D CA 1.159 55.188 54.000 0.049 0.000 0.871 126 D CB -0.143 40.679 40.800 0.037 0.000 0.906 126 D HN 0.833 nan 8.370 nan 0.000 0.522 127 G N 0.005 108.681 108.800 -0.206 0.000 2.911 127 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 127 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 127 G C 0.379 175.087 174.900 -0.320 0.000 1.136 127 G CA -0.370 44.600 45.100 -0.217 0.000 0.764 127 G HN 0.246 nan 8.290 nan 0.000 0.626 128 V N -1.272 118.475 119.914 -0.278 0.000 3.421 128 V HA 0.410 4.530 4.120 0.000 0.000 0.316 128 V C 1.525 177.529 176.094 -0.150 0.000 1.347 128 V CA 1.175 63.362 62.300 -0.189 0.000 1.183 128 V CB -0.007 31.765 31.823 -0.085 0.000 1.092 128 V HN 0.646 nan 8.190 nan 0.000 0.433 129 K N -0.483 119.803 120.400 -0.191 0.000 2.354 129 K HA 0.309 4.629 4.320 0.000 0.000 0.194 129 K C -0.076 176.188 176.600 -0.559 0.000 1.038 129 K CA 0.054 56.135 56.287 -0.343 0.000 1.052 129 K CB 0.343 32.615 32.500 -0.381 0.000 0.861 129 K HN 0.570 nan 8.250 nan 0.000 0.535 130 H N -0.192 118.827 119.070 -0.085 0.000 2.895 130 H HA 0.275 4.831 4.556 0.000 0.000 0.373 130 H C -2.554 172.715 175.328 -0.099 0.000 1.174 130 H CA -2.091 53.906 56.048 -0.084 0.000 1.144 130 H CB 2.020 31.740 29.762 -0.070 0.000 1.793 130 H HN -0.132 nan 8.280 nan 0.000 0.551 131 P HA 0.037 nan 4.420 nan 0.000 0.293 131 P C 0.859 178.105 177.300 -0.090 0.000 1.298 131 P CA -0.340 62.731 63.100 -0.048 0.000 0.757 131 P CB 1.384 33.054 31.700 -0.051 0.000 1.262 132 V N 0.123 119.925 119.914 -0.187 0.000 2.379 132 V HA -0.166 3.954 4.120 0.000 0.000 0.245 132 V C 2.480 178.481 176.094 -0.155 0.000 1.044 132 V CA 1.860 64.016 62.300 -0.240 0.000 1.036 132 V CB -1.320 30.238 31.823 -0.442 0.000 0.664 132 V HN 0.527 nan 8.190 nan 0.000 0.453 133 K N 0.104 120.425 120.400 -0.131 0.000 2.280 133 K HA -0.137 4.183 4.320 0.000 0.000 0.202 133 K C 1.559 178.106 176.600 -0.089 0.000 1.047 133 K CA 1.138 57.366 56.287 -0.099 0.000 0.942 133 K CB -0.075 32.376 32.500 -0.082 0.000 0.739 133 K HN 0.538 nan 8.250 nan 0.000 0.457 134 E N -0.490 119.655 120.200 -0.091 0.000 2.451 134 E HA 0.056 4.406 4.350 0.000 0.000 0.194 134 E C 0.423 176.936 176.600 -0.145 0.000 1.027 134 E CA 0.025 56.348 56.400 -0.128 0.000 0.914 134 E CB 0.721 30.332 29.700 -0.148 0.000 1.054 134 E HN 0.454 nan 8.360 nan 0.000 0.461 135 G N 0.863 109.605 108.800 -0.097 0.000 2.176 135 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 135 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 135 G C 0.543 175.420 174.900 -0.039 0.000 0.979 135 G CA -0.093 44.963 45.100 -0.073 0.000 0.641 135 G HN 0.484 nan 8.290 nan 0.000 0.530 136 G N -1.330 107.458 108.800 -0.020 0.000 2.531 136 G HA2 0.519 4.479 3.960 0.000 0.000 0.281 136 G HA3 0.519 4.479 3.960 0.000 0.000 0.281 136 G C 0.472 175.348 174.900 -0.040 0.000 1.382 136 G CA 0.651 45.755 45.100 0.007 0.000 1.045 136 G HN 0.414 nan 8.290 nan 0.000 0.533 137 Q N -1.644 118.125 119.800 -0.051 0.000 2.189 137 Q HA 0.330 4.670 4.340 0.000 0.000 0.223 137 Q C 0.496 176.551 176.000 0.093 0.000 0.828 137 Q CA -0.073 55.744 55.803 0.023 0.000 0.967 137 Q CB 0.041 28.754 28.738 -0.042 0.000 1.139 137 Q HN 0.435 nan 8.270 nan 0.000 0.497 138 L N -0.370 120.854 121.223 0.001 0.000 2.421 138 L HA 0.687 5.027 4.340 0.000 0.000 0.263 138 L C 0.926 177.805 176.870 0.014 0.000 1.122 138 L CA -0.031 54.830 54.840 0.036 0.000 0.804 138 L CB 0.757 42.792 42.059 -0.041 0.000 1.150 138 L HN 0.279 nan 8.230 nan 0.000 0.457 139 G N 0.892 109.763 108.800 0.118 0.000 2.681 139 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 139 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 139 G C -0.607 174.222 174.900 -0.117 0.000 1.353 139 G CA -0.407 44.765 45.100 0.120 0.000 0.872 139 G HN 0.759 nan 8.290 nan 0.000 0.557 140 K N 0.287 120.371 120.400 -0.528 0.000 2.355 140 K HA 0.383 4.703 4.320 0.000 0.000 0.270 140 K C 0.254 176.514 176.600 -0.567 0.000 1.003 140 K CA -0.036 55.565 56.287 -1.143 0.000 0.957 140 K CB 0.096 32.089 32.500 -0.845 0.000 0.939 140 K HN 0.613 nan 8.250 nan 0.000 0.482 141 H N 1.082 119.829 119.070 -0.538 0.000 2.855 141 H HA 0.120 4.676 4.556 0.000 0.000 0.363 141 H C -0.929 174.290 175.328 -0.182 0.000 1.185 141 H CA -0.965 54.923 56.048 -0.266 0.000 1.174 141 H CB 1.765 31.415 29.762 -0.187 0.000 1.857 141 H HN 0.666 nan 8.280 nan 0.000 0.565 142 D N -0.244 120.168 120.400 0.021 0.000 2.344 142 D HA 0.042 4.682 4.640 0.000 0.000 0.244 142 D C 0.898 177.216 176.300 0.030 0.000 1.134 142 D CA 0.137 54.140 54.000 0.006 0.000 0.930 142 D CB 1.297 42.098 40.800 0.001 0.000 1.175 142 D HN 0.382 nan 8.370 nan 0.000 0.437 143 T N 0.861 115.429 114.554 0.023 0.000 2.788 143 T HA -0.178 4.172 4.350 0.000 0.000 0.268 143 T C 1.551 176.264 174.700 0.021 0.000 1.044 143 T CA 1.266 63.381 62.100 0.025 0.000 1.139 143 T CB -0.099 68.783 68.868 0.023 0.000 0.867 143 T HN 0.511 nan 8.240 nan 0.000 0.454 144 E N 0.259 120.471 120.200 0.019 0.000 2.107 144 E HA -0.073 4.277 4.350 0.000 0.000 0.191 144 E C 2.441 179.057 176.600 0.028 0.000 0.982 144 E CA 0.951 57.362 56.400 0.018 0.000 0.809 144 E CB -0.349 29.360 29.700 0.015 0.000 0.756 144 E HN 0.515 nan 8.360 nan 0.000 0.459 145 G N 1.714 110.541 108.800 0.046 0.000 2.418 145 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 145 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 145 G C 1.581 176.524 174.900 0.073 0.000 1.158 145 G CA 0.354 45.510 45.100 0.094 0.000 0.771 145 G HN 0.249 nan 8.290 nan 0.000 0.545 146 I N 1.322 121.901 120.570 0.014 0.000 2.394 146 I HA -0.064 4.106 4.170 0.000 0.000 0.251 146 I C 1.938 178.019 176.117 -0.060 0.000 1.136 146 I CA 1.182 62.418 61.300 -0.107 0.000 1.425 146 I CB -0.458 37.495 38.000 -0.079 0.000 1.079 146 I HN 0.087 nan 8.210 nan 0.000 0.425 147 D N 0.828 121.217 120.400 -0.017 0.000 2.117 147 D HA -0.173 4.467 4.640 0.000 0.000 0.198 147 D C 1.719 178.016 176.300 -0.005 0.000 0.982 147 D CA 1.122 55.117 54.000 -0.008 0.000 0.828 147 D CB -0.228 40.574 40.800 0.002 0.000 0.967 147 D HN 0.328 nan 8.370 nan 0.000 0.464 148 D N 0.347 120.750 120.400 0.005 0.000 2.123 148 D HA -0.144 4.496 4.640 0.000 0.000 0.196 148 D C 2.182 178.489 176.300 0.012 0.000 0.992 148 D CA 0.428 54.436 54.000 0.014 0.000 0.833 148 D CB -0.241 40.577 40.800 0.030 0.000 0.954 148 D HN 0.160 nan 8.370 nan 0.000 0.455 149 L N 0.725 121.945 121.223 -0.004 0.000 1.988 149 L HA -0.080 4.260 4.340 0.000 0.000 0.207 149 L C 2.378 179.246 176.870 -0.004 0.000 1.071 149 L CA 1.315 56.152 54.840 -0.005 0.000 0.744 149 L CB -0.743 41.277 42.059 -0.065 0.000 0.893 149 L HN -0.031 nan 8.230 nan 0.000 0.433 150 L N -0.584 120.626 121.223 -0.022 0.000 2.043 150 L HA -0.273 4.067 4.340 0.000 0.000 0.212 150 L C 2.500 179.367 176.870 -0.004 0.000 1.075 150 L CA 1.764 56.597 54.840 -0.012 0.000 0.752 150 L CB -0.722 41.326 42.059 -0.019 0.000 0.891 150 L HN 0.374 nan 8.230 nan 0.000 0.432 151 E N -0.062 120.135 120.200 -0.005 0.000 2.110 151 E HA -0.192 4.158 4.350 0.000 0.000 0.193 151 E C 2.267 178.866 176.600 -0.002 0.000 0.988 151 E CA 1.086 57.483 56.400 -0.005 0.000 0.804 151 E CB -0.162 29.537 29.700 -0.003 0.000 0.745 151 E HN 0.509 nan 8.360 nan 0.000 0.458 152 A N 0.479 123.304 122.820 0.009 0.000 2.066 152 A HA -0.054 4.266 4.320 0.000 0.000 0.218 152 A C 1.746 179.350 177.584 0.033 0.000 1.157 152 A CA 0.885 52.933 52.037 0.019 0.000 0.670 152 A CB -0.059 18.959 19.000 0.031 0.000 0.804 152 A HN 0.139 nan 8.150 nan 0.000 0.453 153 M N 0.681 120.303 119.600 0.036 0.000 2.771 153 M HA 0.150 4.630 4.480 0.000 0.000 0.341 153 M C 0.634 176.961 176.300 0.045 0.000 1.226 153 M CA -0.281 55.060 55.300 0.068 0.000 0.955 153 M CB 0.002 32.639 32.600 0.062 0.000 1.318 153 M HN 0.461 nan 8.290 nan 0.000 0.514 154 R N 0.000 120.500 120.500 -0.000 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 154 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535