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 1yjw_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 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 2 H N 1.676 120.724 119.070 -0.035 0.000 2.573 2 H HA 0.837 5.393 4.556 -0.000 0.000 0.351 2 H C -0.140 175.193 175.328 0.009 0.000 1.163 2 H CA -0.711 55.352 56.048 0.024 0.000 1.205 2 H CB 2.002 31.814 29.762 0.084 0.000 1.605 2 H HN 0.742 nan 8.280 nan 0.000 0.525 3 A N 3.587 126.513 122.820 0.178 0.000 2.260 3 A HA 0.377 4.697 4.320 -0.000 0.000 0.314 3 A C -0.757 176.882 177.584 0.092 0.000 1.257 3 A CA -0.553 51.534 52.037 0.084 0.000 0.871 3 A CB 0.208 19.235 19.000 0.045 0.000 1.166 3 A HN 0.556 nan 8.150 nan 0.000 0.522 4 L N 3.544 124.813 121.223 0.077 0.000 2.282 4 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 4 L C -1.037 175.874 176.870 0.069 0.000 1.033 4 L CA -0.650 54.242 54.840 0.085 0.000 0.807 4 L CB 1.794 43.892 42.059 0.064 0.000 1.209 4 L HN 0.452 nan 8.230 nan 0.000 0.423 5 V N 3.913 123.869 119.914 0.070 0.000 2.447 5 V HA 0.191 4.311 4.120 -0.000 0.000 0.292 5 V C -0.060 176.090 176.094 0.093 0.000 1.021 5 V CA -0.674 61.671 62.300 0.075 0.000 0.850 5 V CB 1.633 33.489 31.823 0.054 0.000 1.005 5 V HN 0.767 nan 8.190 nan 0.000 0.426 6 Q N 4.031 123.894 119.800 0.105 0.000 2.271 6 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 6 Q C -0.043 176.028 176.000 0.119 0.000 1.051 6 Q CA 0.291 56.159 55.803 0.108 0.000 0.901 6 Q CB 0.792 29.580 28.738 0.083 0.000 1.174 6 Q HN 0.809 nan 8.270 nan 0.000 0.385 7 L N 3.122 124.424 121.223 0.133 0.000 2.672 7 L HA 0.335 4.675 4.340 -0.000 0.000 0.236 7 L C 0.422 177.382 176.870 0.151 0.000 1.092 7 L CA -0.006 54.921 54.840 0.146 0.000 0.887 7 L CB 0.400 42.531 42.059 0.120 0.000 1.168 7 L HN 0.561 nan 8.230 nan 0.000 0.502 8 R N -0.290 120.309 120.500 0.165 0.000 2.711 8 R HA 0.502 4.842 4.340 -0.000 0.000 0.284 8 R C 0.174 176.557 176.300 0.139 0.000 0.968 8 R CA -0.501 55.708 56.100 0.182 0.000 0.924 8 R CB 1.772 32.246 30.300 0.291 0.000 1.162 8 R HN -0.039 nan 8.270 nan 0.000 0.465 9 G N 0.394 109.252 108.800 0.096 0.000 2.647 9 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.271 9 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.271 9 G C 0.601 175.492 174.900 -0.016 0.000 1.300 9 G CA -0.140 44.983 45.100 0.038 0.000 0.997 9 G HN 0.853 nan 8.290 nan 0.000 0.533 10 E N -1.778 118.398 120.200 -0.040 0.000 2.166 10 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 10 E C 0.622 177.169 176.600 -0.088 0.000 0.967 10 E CA -0.127 56.219 56.400 -0.090 0.000 0.840 10 E CB -0.183 29.480 29.700 -0.061 0.000 0.795 10 E HN 0.138 nan 8.360 nan 0.000 0.470 11 V N 3.699 123.586 119.914 -0.046 0.000 2.583 11 V HA -0.136 3.984 4.120 -0.000 0.000 0.302 11 V C 0.210 176.278 176.094 -0.043 0.000 1.033 11 V CA 0.896 63.172 62.300 -0.039 0.000 1.194 11 V CB -0.583 31.229 31.823 -0.019 0.000 0.879 11 V HN 0.513 nan 8.190 nan 0.000 0.482 12 N N 0.698 119.359 118.700 -0.066 0.000 2.965 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.232 12 N C 0.132 175.567 175.510 -0.125 0.000 0.913 12 N CA 1.624 54.627 53.050 -0.079 0.000 0.981 12 N CB -0.810 37.659 38.487 -0.030 0.000 1.077 12 N HN 0.928 nan 8.380 nan 0.000 0.589 13 M N 1.290 120.787 119.600 -0.172 0.000 2.180 13 M HA 0.240 4.720 4.480 -0.000 0.000 0.358 13 M C 0.392 176.538 176.300 -0.257 0.000 1.233 13 M CA -0.277 54.837 55.300 -0.309 0.000 1.114 13 M CB 0.712 32.902 32.600 -0.684 0.000 1.594 13 M HN 0.002 nan 8.290 nan 0.000 0.467 14 H N 3.295 122.275 119.070 -0.150 0.000 3.119 14 H HA -0.066 4.490 4.556 -0.000 0.000 0.334 14 H C 0.736 175.991 175.328 -0.121 0.000 1.042 14 H CA 1.135 57.130 56.048 -0.088 0.000 1.354 14 H CB 0.460 30.203 29.762 -0.031 0.000 1.285 14 H HN 0.860 nan 8.280 nan 0.000 0.601 15 T N 1.481 116.048 114.554 0.022 0.000 2.770 15 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 15 T C 1.606 176.297 174.700 -0.016 0.000 1.039 15 T CA 1.301 63.390 62.100 -0.019 0.000 1.142 15 T CB -0.144 68.716 68.868 -0.014 0.000 0.868 15 T HN 0.725 nan 8.240 nan 0.000 0.435 16 D N 1.450 121.860 120.400 0.015 0.000 2.265 16 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 16 D C 1.868 178.152 176.300 -0.026 0.000 0.977 16 D CA 0.803 54.798 54.000 -0.008 0.000 0.871 16 D CB -0.463 40.335 40.800 -0.004 0.000 0.925 16 D HN 0.415 nan 8.370 nan 0.000 0.485 17 I N -0.092 120.463 120.570 -0.025 0.000 2.400 17 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 17 I C 2.807 178.856 176.117 -0.112 0.000 1.109 17 I CA 0.414 61.679 61.300 -0.059 0.000 1.425 17 I CB -0.342 37.612 38.000 -0.075 0.000 1.094 17 I HN -0.010 nan 8.210 nan 0.000 0.425 18 Q N 0.972 120.688 119.800 -0.140 0.000 2.124 18 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 18 Q C 1.633 177.559 176.000 -0.122 0.000 0.977 18 Q CA 1.569 57.282 55.803 -0.150 0.000 0.850 18 Q CB 0.141 28.796 28.738 -0.139 0.000 0.901 18 Q HN 0.436 nan 8.270 nan 0.000 0.429 19 D N -0.567 119.779 120.400 -0.090 0.000 2.117 19 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 19 D C 1.785 178.030 176.300 -0.091 0.000 0.987 19 D CA 1.592 55.544 54.000 -0.080 0.000 0.829 19 D CB -0.206 40.562 40.800 -0.054 0.000 0.961 19 D HN 0.254 nan 8.370 nan 0.000 0.460 20 T N 1.659 116.163 114.554 -0.082 0.000 2.674 20 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 20 T C 2.254 176.900 174.700 -0.091 0.000 1.039 20 T CA 0.522 62.575 62.100 -0.079 0.000 1.150 20 T CB -0.381 68.449 68.868 -0.063 0.000 0.864 20 T HN 0.125 nan 8.240 nan 0.000 0.427 21 L N 0.680 121.841 121.223 -0.103 0.000 2.081 21 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 21 L C 2.736 179.485 176.870 -0.201 0.000 1.080 21 L CA 1.597 56.365 54.840 -0.118 0.000 0.754 21 L CB -0.579 41.407 42.059 -0.122 0.000 0.893 21 L HN 0.408 nan 8.230 nan 0.000 0.433 22 E N -0.450 119.596 120.200 -0.256 0.000 2.107 22 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 22 E C 2.306 178.776 176.600 -0.217 0.000 0.982 22 E CA 1.065 57.216 56.400 -0.414 0.000 0.809 22 E CB -0.058 29.465 29.700 -0.295 0.000 0.756 22 E HN 0.494 nan 8.360 nan 0.000 0.459 23 M N 0.386 119.917 119.600 -0.116 0.000 2.229 23 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 23 M C 1.435 177.719 176.300 -0.026 0.000 1.063 23 M CA 1.044 56.309 55.300 -0.058 0.000 1.114 23 M CB 0.023 32.584 32.600 -0.065 0.000 1.387 23 M HN 0.066 nan 8.290 nan 0.000 0.420 24 L N 0.948 122.151 121.223 -0.034 0.000 2.779 24 L HA 0.081 4.421 4.340 -0.000 0.000 0.239 24 L C 0.093 176.969 176.870 0.010 0.000 1.245 24 L CA -0.239 54.619 54.840 0.030 0.000 1.064 24 L CB -0.959 41.123 42.059 0.037 0.000 1.350 24 L HN 0.432 nan 8.230 nan 0.000 0.455 25 N N 1.486 120.180 118.700 -0.010 0.000 2.693 25 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 25 N C -0.069 175.454 175.510 0.022 0.000 1.119 25 N CA 1.168 54.242 53.050 0.040 0.000 0.717 25 N CB -1.074 37.462 38.487 0.082 0.000 1.071 25 N HN 0.602 nan 8.380 nan 0.000 0.555 26 I N -2.491 117.985 120.570 -0.157 0.000 2.406 26 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 26 I C 0.466 176.369 176.117 -0.357 0.000 0.999 26 I CA -0.588 60.662 61.300 -0.083 0.000 1.124 26 I CB 1.416 39.409 38.000 -0.013 0.000 1.289 26 I HN -0.102 nan 8.210 nan 0.000 0.441 27 H N 3.768 122.738 119.070 -0.167 0.000 3.091 27 H HA 0.370 4.926 4.556 -0.000 0.000 0.249 27 H C -0.354 174.779 175.328 -0.325 0.000 0.985 27 H CA 0.063 55.932 56.048 -0.299 0.000 1.177 27 H CB 0.339 29.828 29.762 -0.454 0.000 1.456 27 H HN 0.559 nan 8.280 nan 0.000 0.467 28 H N 0.050 118.979 119.070 -0.236 0.000 2.573 28 H HA 0.321 4.877 4.556 -0.000 0.000 0.351 28 H C -0.044 175.103 175.328 -0.302 0.000 1.163 28 H CA -1.105 54.700 56.048 -0.406 0.000 1.205 28 H CB 1.371 30.677 29.762 -0.760 0.000 1.605 28 H HN -0.085 nan 8.280 nan 0.000 0.525 29 V N 2.769 122.673 119.914 -0.018 0.000 2.763 29 V HA -0.108 4.012 4.120 -0.000 0.000 0.306 29 V C 0.695 176.825 176.094 0.058 0.000 1.059 29 V CA 0.439 62.755 62.300 0.026 0.000 1.138 29 V CB 0.089 31.930 31.823 0.030 0.000 0.940 29 V HN 0.896 nan 8.190 nan 0.000 0.489 30 N N 0.775 119.543 118.700 0.113 0.000 2.965 30 N HA -0.175 4.565 4.740 -0.000 0.000 0.232 30 N C 0.139 175.803 175.510 0.256 0.000 0.913 30 N CA 1.140 54.283 53.050 0.155 0.000 0.981 30 N CB -1.458 37.101 38.487 0.121 0.000 1.077 30 N HN 0.903 nan 8.380 nan 0.000 0.589 31 H N -0.347 118.769 119.070 0.077 0.000 2.610 31 H HA 0.395 4.951 4.556 -0.000 0.000 0.336 31 H C 0.107 175.463 175.328 0.046 0.000 1.087 31 H CA -0.119 55.968 56.048 0.065 0.000 1.405 31 H CB 1.329 31.134 29.762 0.071 0.000 1.460 31 H HN 0.255 nan 8.280 nan 0.000 0.538 32 C N 3.617 122.972 119.300 0.092 0.000 2.411 32 C HA 0.542 5.002 4.460 -0.000 0.000 0.330 32 C C 0.220 175.223 174.990 0.023 0.000 1.224 32 C CA -0.074 58.975 59.018 0.052 0.000 1.770 32 C CB 1.249 29.007 27.740 0.029 0.000 2.297 32 C HN 0.842 nan 8.230 nan 0.000 0.507 33 T N 4.545 119.116 114.554 0.028 0.000 2.903 33 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 33 T C -1.440 173.262 174.700 0.003 0.000 1.093 33 T CA -0.487 61.620 62.100 0.012 0.000 1.002 33 T CB 0.956 69.840 68.868 0.026 0.000 1.127 33 T HN 0.662 nan 8.240 nan 0.000 0.488 34 L N 3.963 125.172 121.223 -0.023 0.000 2.277 34 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 34 L C -0.016 176.797 176.870 -0.095 0.000 1.028 34 L CA -1.082 53.732 54.840 -0.043 0.000 0.835 34 L CB 1.245 43.269 42.059 -0.059 0.000 1.215 34 L HN 0.362 nan 8.230 nan 0.000 0.425 35 V N 5.199 125.052 119.914 -0.102 0.000 2.547 35 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 35 V C -2.226 173.671 176.094 -0.329 0.000 1.040 35 V CA -1.913 60.231 62.300 -0.258 0.000 0.913 35 V CB 2.328 34.083 31.823 -0.113 0.000 0.992 35 V HN 0.428 nan 8.190 nan 0.000 0.449 36 P HA 0.241 nan 4.420 nan 0.000 0.285 36 P C -1.001 176.132 177.300 -0.278 0.000 1.282 36 P CA -0.075 62.778 63.100 -0.412 0.000 0.778 36 P CB 0.340 31.751 31.700 -0.481 0.000 1.222 37 E N -0.570 119.522 120.200 -0.180 0.000 2.675 37 E HA 0.291 4.641 4.350 -0.000 0.000 0.236 37 E C -0.987 175.600 176.600 -0.022 0.000 1.059 37 E CA -0.222 56.111 56.400 -0.112 0.000 0.775 37 E CB 0.685 30.259 29.700 -0.211 0.000 1.356 37 E HN 0.326 nan 8.360 nan 0.000 0.403 38 T N -0.166 114.431 114.554 0.071 0.000 2.907 38 T HA 0.146 4.496 4.350 -0.000 0.000 0.290 38 T C 0.695 175.439 174.700 0.073 0.000 1.066 38 T CA -0.813 61.338 62.100 0.085 0.000 1.012 38 T CB 1.534 70.493 68.868 0.152 0.000 1.184 38 T HN 0.113 nan 8.240 nan 0.000 0.522 39 D N 0.868 121.293 120.400 0.042 0.000 2.123 39 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 39 D C 2.165 178.469 176.300 0.006 0.000 0.992 39 D CA 1.475 55.487 54.000 0.020 0.000 0.833 39 D CB -0.377 40.428 40.800 0.008 0.000 0.954 39 D HN 0.582 nan 8.370 nan 0.000 0.455 40 A N 0.330 123.149 122.820 -0.001 0.000 1.845 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 40 A C 2.088 179.600 177.584 -0.120 0.000 1.195 40 A CA 1.162 53.150 52.037 -0.082 0.000 0.616 40 A CB -1.283 17.640 19.000 -0.127 0.000 0.832 40 A HN 0.253 nan 8.150 nan 0.000 0.443 41 Y N -0.580 119.699 120.300 -0.035 0.000 2.497 41 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 41 Y C 2.631 178.497 175.900 -0.057 0.000 1.137 41 Y CA 1.431 59.504 58.100 -0.044 0.000 1.285 41 Y CB -0.123 38.312 38.460 -0.041 0.000 0.991 41 Y HN 0.250 nan 8.280 nan 0.000 0.556 42 R N -0.515 120.032 120.500 0.080 0.000 2.055 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 42 R C 2.628 178.913 176.300 -0.025 0.000 1.135 42 R CA 1.064 57.179 56.100 0.024 0.000 0.959 42 R CB -0.777 29.543 30.300 0.032 0.000 0.854 42 R HN 0.390 nan 8.270 nan 0.000 0.431 43 G N 0.674 109.457 108.800 -0.029 0.000 2.475 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 43 G C 1.381 176.245 174.900 -0.059 0.000 1.125 43 G CA 0.949 46.023 45.100 -0.043 0.000 0.755 43 G HN 0.211 nan 8.290 nan 0.000 0.565 44 M N 0.424 119.980 119.600 -0.073 0.000 2.098 44 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 44 M C 2.820 179.072 176.300 -0.081 0.000 1.072 44 M CA 1.463 56.717 55.300 -0.076 0.000 1.133 44 M CB -0.441 32.102 32.600 -0.095 0.000 1.344 44 M HN 0.198 nan 8.290 nan 0.000 0.414 45 V N -1.666 118.176 119.914 -0.120 0.000 2.913 45 V HA -0.049 4.071 4.120 -0.000 0.000 0.260 45 V C 2.182 178.120 176.094 -0.259 0.000 1.098 45 V CA 1.564 63.710 62.300 -0.257 0.000 1.121 45 V CB -1.597 29.925 31.823 -0.502 0.000 0.714 45 V HN 0.360 nan 8.190 nan 0.000 0.487 46 A N 0.343 123.076 122.820 -0.145 0.000 1.930 46 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 46 A C 2.372 179.945 177.584 -0.019 0.000 1.176 46 A CA 1.605 53.600 52.037 -0.069 0.000 0.632 46 A CB -0.463 18.516 19.000 -0.035 0.000 0.819 46 A HN 0.552 nan 8.150 nan 0.000 0.445 47 K N -0.301 120.087 120.400 -0.020 0.000 2.155 47 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 47 K C 1.233 177.878 176.600 0.076 0.000 1.052 47 K CA 1.198 57.493 56.287 0.014 0.000 0.948 47 K CB -0.020 32.475 32.500 -0.009 0.000 0.728 47 K HN 0.247 nan 8.250 nan 0.000 0.448 48 V N 1.940 121.889 119.914 0.059 0.000 3.541 48 V HA -0.124 3.996 4.120 -0.000 0.000 0.267 48 V C 1.864 178.063 176.094 0.175 0.000 1.213 48 V CA 0.526 62.911 62.300 0.143 0.000 1.149 48 V CB -0.399 31.460 31.823 0.060 0.000 0.822 48 V HN 0.452 nan 8.190 nan 0.000 0.462 49 N N 1.959 120.717 118.700 0.098 0.000 2.112 49 N HA -0.288 4.452 4.740 -0.000 0.000 0.200 49 N C 1.279 176.846 175.510 0.095 0.000 1.011 49 N CA 2.526 55.660 53.050 0.141 0.000 0.891 49 N CB -0.097 38.454 38.487 0.107 0.000 1.060 49 N HN 0.531 nan 8.380 nan 0.000 0.478 50 D N -1.242 119.127 120.400 -0.051 0.000 2.347 50 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 50 D C 0.405 176.403 176.300 -0.504 0.000 0.976 50 D CA 0.516 54.319 54.000 -0.329 0.000 0.884 50 D CB -0.172 40.294 40.800 -0.556 0.000 0.915 50 D HN 0.410 nan 8.370 nan 0.000 0.526 51 F N 0.393 120.369 119.950 0.044 0.000 2.735 51 F HA 0.288 4.815 4.527 -0.000 0.000 0.304 51 F C 0.320 176.147 175.800 0.045 0.000 1.119 51 F CA -0.485 57.535 58.000 0.035 0.000 1.280 51 F CB 0.855 39.872 39.000 0.028 0.000 0.994 51 F HN -0.303 nan 8.300 nan 0.000 0.520 52 V N -0.228 119.795 119.914 0.181 0.000 3.181 52 V HA 0.893 5.013 4.120 -0.000 0.000 0.307 52 V C -1.553 174.615 176.094 0.124 0.000 1.310 52 V CA -0.978 61.419 62.300 0.163 0.000 1.067 52 V CB 2.229 34.163 31.823 0.184 0.000 1.081 52 V HN -0.030 nan 8.190 nan 0.000 0.453 53 A N 2.423 125.287 122.820 0.073 0.000 2.353 53 A HA 0.923 5.243 4.320 -0.000 0.000 0.299 53 A C -1.197 176.306 177.584 -0.135 0.000 1.089 53 A CA -0.318 51.628 52.037 -0.152 0.000 0.736 53 A CB 0.947 19.834 19.000 -0.189 0.000 1.195 53 A HN 1.649 nan 8.150 nan 0.000 0.447 54 F N 0.650 120.373 119.950 -0.379 0.000 2.643 54 F HA 0.977 5.504 4.527 -0.000 0.000 0.314 54 F C 0.146 175.727 175.800 -0.365 0.000 1.096 54 F CA -0.336 57.483 58.000 -0.303 0.000 0.953 54 F CB 1.361 40.230 39.000 -0.219 0.000 1.345 54 F HN 1.247 nan 8.300 nan 0.000 0.468 55 G N 0.542 109.256 108.800 -0.144 0.000 2.315 55 G HA2 0.358 4.318 3.960 -0.000 0.000 0.294 55 G HA3 0.358 4.318 3.960 -0.000 0.000 0.294 55 G C -2.364 172.628 174.900 0.152 0.000 1.300 55 G CA -0.886 44.111 45.100 -0.172 0.000 0.843 55 G HN 1.038 nan 8.290 nan 0.000 0.527 56 E N 1.247 121.587 120.200 0.232 0.000 2.109 56 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 56 E C -2.221 174.431 176.600 0.087 0.000 0.954 56 E CA -2.033 54.492 56.400 0.208 0.000 0.779 56 E CB 2.036 31.848 29.700 0.187 0.000 1.093 56 E HN 0.280 nan 8.360 nan 0.000 0.401 57 P HA 0.034 nan 4.420 nan 0.000 0.276 57 P C -0.574 176.738 177.300 0.021 0.000 1.252 57 P CA -0.466 62.652 63.100 0.031 0.000 0.802 57 P CB 1.282 32.994 31.700 0.020 0.000 1.035 58 S N 0.204 115.916 115.700 0.021 0.000 2.610 58 S HA 0.082 4.552 4.470 -0.000 0.000 0.273 58 S C 1.437 176.048 174.600 0.019 0.000 1.274 58 S CA -0.175 58.037 58.200 0.021 0.000 1.023 58 S CB 1.099 64.313 63.200 0.024 0.000 0.962 58 S HN 0.449 nan 8.310 nan 0.000 0.523 59 Q N 1.432 121.247 119.800 0.026 0.000 2.047 59 Q HA -0.261 4.079 4.340 -0.000 0.000 0.211 59 Q C 1.742 177.762 176.000 0.033 0.000 1.005 59 Q CA 2.775 58.600 55.803 0.038 0.000 0.866 59 Q CB -0.705 28.076 28.738 0.073 0.000 0.938 59 Q HN 0.920 nan 8.270 nan 0.000 0.414 60 E N -0.875 119.345 120.200 0.033 0.000 2.026 60 E HA -0.251 4.099 4.350 -0.000 0.000 0.206 60 E C 2.081 178.692 176.600 0.018 0.000 1.028 60 E CA 1.914 58.330 56.400 0.026 0.000 0.845 60 E CB -0.455 29.259 29.700 0.024 0.000 0.772 60 E HN 0.463 nan 8.360 nan 0.000 0.462 61 T N 1.766 116.330 114.554 0.017 0.000 2.592 61 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 61 T C 1.810 176.514 174.700 0.007 0.000 1.060 61 T CA 1.640 63.748 62.100 0.013 0.000 1.167 61 T CB -0.489 68.388 68.868 0.016 0.000 0.863 61 T HN 0.047 nan 8.240 nan 0.000 0.431 62 L N 1.239 122.465 121.223 0.005 0.000 2.042 62 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 62 L C 2.308 179.174 176.870 -0.007 0.000 1.076 62 L CA 1.849 56.686 54.840 -0.006 0.000 0.749 62 L CB -0.879 41.171 42.059 -0.014 0.000 0.893 62 L HN 0.326 nan 8.230 nan 0.000 0.432 63 E N -1.342 118.860 120.200 0.004 0.000 2.085 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 63 E C 1.914 178.515 176.600 0.001 0.000 0.994 63 E CA 1.871 58.276 56.400 0.007 0.000 0.801 63 E CB -0.114 29.599 29.700 0.022 0.000 0.743 63 E HN 0.577 nan 8.360 nan 0.000 0.453 64 T N 0.480 115.034 114.554 0.001 0.000 2.674 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 64 T C 2.061 176.753 174.700 -0.012 0.000 1.039 64 T CA 1.129 63.227 62.100 -0.004 0.000 1.150 64 T CB -0.366 68.501 68.868 -0.001 0.000 0.864 64 T HN -0.022 nan 8.240 nan 0.000 0.427 65 V N 1.625 121.532 119.914 -0.012 0.000 2.324 65 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 65 V C 2.514 178.588 176.094 -0.035 0.000 1.060 65 V CA 1.613 63.902 62.300 -0.019 0.000 1.042 65 V CB -0.703 31.112 31.823 -0.013 0.000 0.650 65 V HN 0.429 nan 8.190 nan 0.000 0.450 66 L N -0.295 120.906 121.223 -0.037 0.000 2.017 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 66 L C 2.725 179.558 176.870 -0.063 0.000 1.073 66 L CA 1.716 56.523 54.840 -0.055 0.000 0.745 66 L CB -0.845 41.186 42.059 -0.047 0.000 0.894 66 L HN 0.372 nan 8.230 nan 0.000 0.432 67 A N -1.127 121.669 122.820 -0.039 0.000 1.972 67 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 67 A C 2.418 179.973 177.584 -0.048 0.000 1.169 67 A CA 2.450 54.465 52.037 -0.036 0.000 0.635 67 A CB -0.745 18.247 19.000 -0.013 0.000 0.810 67 A HN 0.428 nan 8.150 nan 0.000 0.446 68 T N -2.419 112.108 114.554 -0.044 0.000 2.976 68 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 68 T C 1.520 176.187 174.700 -0.054 0.000 1.051 68 T CA 0.864 62.937 62.100 -0.044 0.000 1.141 68 T CB -0.089 68.759 68.868 -0.034 0.000 0.881 68 T HN 0.338 nan 8.240 nan 0.000 0.461 69 R N 0.572 121.035 120.500 -0.062 0.000 2.549 69 R HA 0.510 4.850 4.340 -0.000 0.000 0.344 69 R C 0.220 176.455 176.300 -0.108 0.000 0.979 69 R CA -0.098 55.959 56.100 -0.072 0.000 1.140 69 R CB 0.176 30.445 30.300 -0.051 0.000 1.377 69 R HN 0.353 nan 8.270 nan 0.000 0.541 70 A N 1.447 124.188 122.820 -0.132 0.000 2.340 70 A HA 0.448 4.768 4.320 -0.000 0.000 0.268 70 A C -0.221 177.217 177.584 -0.244 0.000 1.100 70 A CA 0.010 51.940 52.037 -0.178 0.000 0.803 70 A CB 0.646 19.532 19.000 -0.190 0.000 1.043 70 A HN 0.154 nan 8.150 nan 0.000 0.488 71 E N 1.815 121.861 120.200 -0.257 0.000 2.367 71 E HA 0.423 4.773 4.350 -0.000 0.000 0.273 71 E C -2.744 173.658 176.600 -0.328 0.000 0.903 71 E CA -1.937 54.292 56.400 -0.286 0.000 0.764 71 E CB 1.909 31.504 29.700 -0.176 0.000 1.252 71 E HN 0.402 nan 8.360 nan 0.000 0.446 72 P HA -0.012 nan 4.420 nan 0.000 0.275 72 P C 0.459 177.710 177.300 -0.080 0.000 1.270 72 P CA -0.422 62.545 63.100 -0.222 0.000 0.791 72 P CB 0.536 32.198 31.700 -0.064 0.000 1.089 73 L N -0.617 120.610 121.223 0.007 0.000 2.376 73 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 73 L C 0.383 177.253 176.870 0.001 0.000 1.133 73 L CA 1.762 56.606 54.840 0.008 0.000 0.816 73 L CB -0.862 41.219 42.059 0.037 0.000 0.933 73 L HN 0.370 nan 8.230 nan 0.000 0.449 74 E N -1.713 118.490 120.200 0.006 0.000 2.343 74 E HA 0.549 4.899 4.350 -0.000 0.000 0.286 74 E C -0.362 176.242 176.600 0.008 0.000 0.915 74 E CA -0.088 56.316 56.400 0.006 0.000 0.784 74 E CB 1.482 31.193 29.700 0.018 0.000 1.251 74 E HN 0.008 nan 8.360 nan 0.000 0.407 75 G N 2.242 111.040 108.800 -0.004 0.000 2.497 75 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 75 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 75 G C -0.406 174.479 174.900 -0.025 0.000 1.288 75 G CA -0.573 44.527 45.100 0.001 0.000 0.899 75 G HN 0.534 nan 8.290 nan 0.000 0.608 76 D N 0.300 120.691 120.400 -0.015 0.000 2.305 76 D HA 0.267 4.906 4.640 -0.000 0.000 0.206 76 D C 1.930 178.198 176.300 -0.054 0.000 0.974 76 D CA 1.078 55.059 54.000 -0.032 0.000 0.871 76 D CB -0.089 40.704 40.800 -0.012 0.000 0.947 76 D HN 1.273 nan 8.370 nan 0.000 0.516 77 A N 2.093 124.900 122.820 -0.022 0.000 2.517 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.286 77 A C -0.220 177.265 177.584 -0.165 0.000 0.908 77 A CA 0.429 52.459 52.037 -0.011 0.000 1.089 77 A CB -0.211 18.859 19.000 0.115 0.000 0.754 77 A HN -0.037 nan 8.150 nan 0.000 0.410 78 D N 1.619 121.965 120.400 -0.091 0.000 2.425 78 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 78 D C 0.086 176.240 176.300 -0.243 0.000 1.147 78 D CA 0.129 54.049 54.000 -0.133 0.000 0.879 78 D CB 0.950 41.728 40.800 -0.036 0.000 1.179 78 D HN 0.236 nan 8.370 nan 0.000 0.456 79 V N 3.914 123.619 119.914 -0.348 0.000 2.339 79 V HA 0.191 4.311 4.120 -0.000 0.000 0.261 79 V C 0.046 176.096 176.094 -0.072 0.000 1.058 79 V CA -0.423 61.638 62.300 -0.399 0.000 0.897 79 V CB 0.263 31.769 31.823 -0.529 0.000 1.052 79 V HN 0.522 nan 8.190 nan 0.000 0.480 80 D N 1.827 122.289 120.400 0.102 0.000 2.585 80 D HA 0.332 4.972 4.640 -0.000 0.000 0.254 80 D C 0.624 177.039 176.300 0.191 0.000 1.067 80 D CA -0.839 53.231 54.000 0.116 0.000 1.090 80 D CB 0.743 41.603 40.800 0.100 0.000 1.408 80 D HN 0.122 nan 8.370 nan 0.000 0.554 81 D N 0.039 120.521 120.400 0.136 0.000 2.177 81 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 81 D C 1.515 177.911 176.300 0.160 0.000 1.002 81 D CA 1.976 56.057 54.000 0.135 0.000 0.845 81 D CB -0.190 40.664 40.800 0.090 0.000 0.960 81 D HN 0.775 nan 8.370 nan 0.000 0.447 82 E N -0.195 120.087 120.200 0.136 0.000 2.108 82 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 82 E C 2.136 178.824 176.600 0.147 0.000 1.022 82 E CA 1.697 58.163 56.400 0.111 0.000 0.823 82 E CB -0.344 29.415 29.700 0.098 0.000 0.744 82 E HN 0.423 nan 8.360 nan 0.000 0.456 83 W N 0.358 121.712 121.300 0.090 0.000 2.353 83 W HA -0.232 4.428 4.660 0.000 0.000 0.319 83 W C 2.254 178.887 176.519 0.189 0.000 1.207 83 W CA 2.054 59.507 57.345 0.181 0.000 1.291 83 W CB -0.557 28.989 29.460 0.144 0.000 1.159 83 W HN -0.037 nan 8.180 nan 0.000 0.478 84 V N 1.529 121.800 119.914 0.595 0.000 2.317 84 V HA -0.399 3.721 4.120 -0.000 0.000 0.251 84 V C 2.371 178.590 176.094 0.208 0.000 1.065 84 V CA 2.243 64.818 62.300 0.457 0.000 1.049 84 V CB -2.095 29.917 31.823 0.316 0.000 0.651 84 V HN 0.404 nan 8.190 nan 0.000 0.450 85 A N 0.127 123.020 122.820 0.120 0.000 1.835 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 85 A C 2.028 179.552 177.584 -0.099 0.000 1.199 85 A CA 1.824 53.875 52.037 0.024 0.000 0.615 85 A CB -0.568 18.440 19.000 0.014 0.000 0.838 85 A HN 0.638 nan 8.150 nan 0.000 0.444 86 E N -1.142 118.919 120.200 -0.232 0.000 2.485 86 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 86 E C 0.481 176.595 176.600 -0.810 0.000 1.098 86 E CA 0.277 56.398 56.400 -0.464 0.000 0.878 86 E CB -0.028 29.360 29.700 -0.519 0.000 0.939 86 E HN 0.721 nan 8.360 nan 0.000 0.503 87 H N -1.726 117.111 119.070 -0.389 0.000 3.678 87 H HA 0.157 4.713 4.556 -0.000 0.000 0.246 87 H C 0.535 175.756 175.328 -0.178 0.000 1.016 87 H CA 0.360 56.117 56.048 -0.485 0.000 1.104 87 H CB 1.057 30.027 29.762 -1.319 0.000 1.449 87 H HN -0.027 nan 8.280 nan 0.000 0.606 88 T N 0.820 115.426 114.554 0.087 0.000 2.889 88 T HA 0.146 4.496 4.350 -0.000 0.000 0.278 88 T C 0.712 175.514 174.700 0.170 0.000 0.995 88 T CA -0.587 61.646 62.100 0.221 0.000 0.966 88 T CB 1.512 70.606 68.868 0.378 0.000 1.237 88 T HN 0.021 nan 8.240 nan 0.000 0.591 89 D N -0.363 120.174 120.400 0.229 0.000 2.349 89 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 89 D C -0.169 175.884 176.300 -0.410 0.000 1.029 89 D CA 0.780 54.706 54.000 -0.123 0.000 0.879 89 D CB 0.106 40.746 40.800 -0.267 0.000 0.906 89 D HN 0.382 nan 8.370 nan 0.000 0.528 90 Y N 0.392 120.724 120.300 0.053 0.000 2.596 90 Y HA 0.247 4.797 4.550 -0.000 0.000 0.326 90 Y C 1.443 177.368 175.900 0.041 0.000 1.167 90 Y CA -1.150 56.983 58.100 0.053 0.000 1.246 90 Y CB 0.814 39.322 38.460 0.080 0.000 1.347 90 Y HN -0.312 nan 8.280 nan 0.000 0.515 91 D N -0.376 120.123 120.400 0.164 0.000 2.366 91 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 91 D C -0.377 175.991 176.300 0.115 0.000 1.022 91 D CA 0.930 54.988 54.000 0.096 0.000 0.868 91 D CB 0.398 41.228 40.800 0.050 0.000 0.953 91 D HN 0.682 nan 8.370 nan 0.000 0.514 92 D N -1.103 119.390 120.400 0.156 0.000 2.713 92 D HA 0.072 4.712 4.640 -0.000 0.000 0.306 92 D C 1.103 177.485 176.300 0.137 0.000 1.299 92 D CA -0.653 53.426 54.000 0.133 0.000 0.823 92 D CB 0.637 41.493 40.800 0.093 0.000 1.353 92 D HN -0.205 nan 8.370 nan 0.000 0.447 93 I N 0.410 121.043 120.570 0.106 0.000 2.091 93 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 93 I C 2.331 178.485 176.117 0.060 0.000 1.061 93 I CA 1.894 63.238 61.300 0.074 0.000 1.317 93 I CB -0.530 37.501 38.000 0.052 0.000 1.031 93 I HN 0.332 nan 8.210 nan 0.000 0.401 94 S N 0.894 116.637 115.700 0.072 0.000 2.372 94 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 94 S C 2.119 176.797 174.600 0.129 0.000 1.044 94 S CA 1.579 59.831 58.200 0.087 0.000 1.050 94 S CB -1.022 62.225 63.200 0.078 0.000 0.901 94 S HN 0.692 nan 8.310 nan 0.000 0.447 95 G N 1.489 110.379 108.800 0.150 0.000 2.440 95 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 95 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 95 G C 1.380 176.381 174.900 0.168 0.000 1.154 95 G CA 1.006 46.260 45.100 0.257 0.000 0.767 95 G HN 0.404 nan 8.290 nan 0.000 0.552 96 L N 1.413 122.596 121.223 -0.066 0.000 1.976 96 L HA 0.175 4.515 4.340 -0.000 0.000 0.209 96 L C 3.145 179.859 176.870 -0.260 0.000 1.071 96 L CA 2.261 56.820 54.840 -0.469 0.000 0.746 96 L CB -1.015 40.917 42.059 -0.212 0.000 0.890 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 A N -0.656 122.116 122.820 -0.079 0.000 1.884 97 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 97 A C 2.353 179.922 177.584 -0.025 0.000 1.197 97 A CA 2.364 54.377 52.037 -0.040 0.000 0.637 97 A CB -1.517 17.491 19.000 0.014 0.000 0.827 97 A HN 0.594 nan 8.150 nan 0.000 0.450 98 F N 0.877 120.797 119.950 -0.050 0.000 2.154 98 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 98 F C 2.500 178.287 175.800 -0.022 0.000 1.087 98 F CA 1.398 59.391 58.000 -0.013 0.000 1.274 98 F CB -0.387 38.634 39.000 0.034 0.000 1.009 98 F HN 0.267 nan 8.300 nan 0.000 0.485 99 A N 0.584 123.412 122.820 0.013 0.000 1.877 99 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 99 A C 2.277 179.765 177.584 -0.161 0.000 1.186 99 A CA 1.790 53.803 52.037 -0.040 0.000 0.620 99 A CB -1.155 17.765 19.000 -0.134 0.000 0.822 99 A HN 0.487 nan 8.150 nan 0.000 0.443 100 L N -0.691 120.422 121.223 -0.185 0.000 1.989 100 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 100 L C 2.645 179.406 176.870 -0.181 0.000 1.071 100 L CA 1.396 56.140 54.840 -0.160 0.000 0.749 100 L CB -0.685 41.291 42.059 -0.137 0.000 0.890 100 L HN 0.368 nan 8.230 nan 0.000 0.431 101 L N -0.273 120.818 121.223 -0.220 0.000 2.012 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 101 L C 2.709 179.410 176.870 -0.282 0.000 1.073 101 L CA 1.711 56.409 54.840 -0.237 0.000 0.748 101 L CB -0.599 41.309 42.059 -0.251 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.431 102 S N -1.079 114.375 115.700 -0.409 0.000 2.603 102 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 102 S C 0.491 174.983 174.600 -0.181 0.000 0.972 102 S CA 0.078 58.075 58.200 -0.338 0.000 0.935 102 S CB -0.416 62.505 63.200 -0.466 0.000 0.769 102 S HN 0.514 nan 8.310 nan 0.000 0.536 103 E N 0.083 120.182 120.200 -0.168 0.000 2.246 103 E HA -0.226 4.124 4.350 -0.000 0.000 0.211 103 E C 0.223 176.786 176.600 -0.062 0.000 1.278 103 E CA 0.657 56.986 56.400 -0.118 0.000 0.694 103 E CB -1.388 28.237 29.700 -0.124 0.000 1.166 103 E HN 0.621 nan 8.360 nan 0.000 0.370 104 E N -0.184 119.998 120.200 -0.030 0.000 2.447 104 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 104 E C 0.353 176.988 176.600 0.059 0.000 0.977 104 E CA 1.090 57.513 56.400 0.038 0.000 0.950 104 E CB 0.971 30.736 29.700 0.108 0.000 0.975 104 E HN 0.253 nan 8.360 nan 0.000 0.496 105 T N -1.676 112.894 114.554 0.026 0.000 2.731 105 T HA 0.525 4.875 4.350 -0.000 0.000 0.300 105 T C -1.496 173.192 174.700 -0.020 0.000 1.283 105 T CA -0.140 61.981 62.100 0.036 0.000 1.005 105 T CB 1.100 70.028 68.868 0.102 0.000 1.420 105 T HN 0.086 nan 8.240 nan 0.000 0.503 106 T N 0.134 114.685 114.554 -0.004 0.000 2.903 106 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 106 T C 1.399 176.094 174.700 -0.008 0.000 1.093 106 T CA -0.863 61.222 62.100 -0.025 0.000 1.002 106 T CB 1.054 69.911 68.868 -0.018 0.000 1.127 106 T HN 0.465 nan 8.240 nan 0.000 0.488 107 L N 0.276 121.485 121.223 -0.023 0.000 2.189 107 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 107 L C 3.077 179.960 176.870 0.020 0.000 1.097 107 L CA 1.346 56.178 54.840 -0.012 0.000 0.764 107 L CB -0.435 41.603 42.059 -0.034 0.000 0.900 107 L HN 0.733 nan 8.230 nan 0.000 0.436 108 R N 0.129 120.643 120.500 0.023 0.000 2.057 108 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 108 R C 2.139 178.474 176.300 0.059 0.000 1.136 108 R CA 1.197 57.320 56.100 0.039 0.000 0.952 108 R CB -0.045 30.277 30.300 0.035 0.000 0.848 108 R HN 0.373 nan 8.270 nan 0.000 0.430 109 E N 0.071 120.306 120.200 0.059 0.000 2.267 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 109 E C 1.266 177.928 176.600 0.104 0.000 0.998 109 E CA 0.760 57.205 56.400 0.075 0.000 0.830 109 E CB 0.143 29.887 29.700 0.074 0.000 0.751 109 E HN 0.334 nan 8.360 nan 0.000 0.491 110 Q N -0.797 119.075 119.800 0.119 0.000 2.280 110 Q HA 0.126 4.466 4.340 -0.000 0.000 0.201 110 Q C 0.982 177.111 176.000 0.215 0.000 0.890 110 Q CA 0.541 56.449 55.803 0.175 0.000 0.947 110 Q CB 1.211 30.062 28.738 0.188 0.000 1.081 110 Q HN 0.364 nan 8.270 nan 0.000 0.502 111 G N 1.085 109.981 108.800 0.160 0.000 2.147 111 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 111 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 111 G C -0.168 174.844 174.900 0.186 0.000 1.005 111 G CA 0.041 45.246 45.100 0.174 0.000 0.713 111 G HN 0.290 nan 8.290 nan 0.000 0.515 112 L N 0.566 121.852 121.223 0.105 0.000 2.331 112 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 112 L C 1.115 177.969 176.870 -0.027 0.000 1.022 112 L CA -0.763 54.071 54.840 -0.010 0.000 0.812 112 L CB 1.871 43.901 42.059 -0.048 0.000 1.257 112 L HN 0.217 nan 8.230 nan 0.000 0.435 113 S N 2.334 117.994 115.700 -0.067 0.000 2.549 113 S HA 0.134 4.604 4.470 -0.000 0.000 0.286 113 S C -1.668 172.904 174.600 -0.045 0.000 1.314 113 S CA -0.916 57.254 58.200 -0.050 0.000 1.062 113 S CB 0.795 63.953 63.200 -0.072 0.000 0.865 113 S HN 0.382 nan 8.310 nan 0.000 0.498 114 P HA 0.058 nan 4.420 nan 0.000 0.231 114 P C -0.261 177.027 177.300 -0.019 0.000 1.158 114 P CA 0.801 63.896 63.100 -0.009 0.000 0.763 114 P CB 0.072 31.784 31.700 0.021 0.000 0.805 115 T N 0.404 114.931 114.554 -0.044 0.000 2.807 115 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 115 T C -0.222 174.397 174.700 -0.135 0.000 0.993 115 T CA -0.504 61.551 62.100 -0.076 0.000 0.970 115 T CB 1.011 69.832 68.868 -0.078 0.000 0.950 115 T HN -0.175 nan 8.240 nan 0.000 0.441 116 L N 4.076 125.229 121.223 -0.117 0.000 2.315 116 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 116 L C 0.705 177.477 176.870 -0.163 0.000 1.088 116 L CA -0.572 54.198 54.840 -0.117 0.000 0.899 116 L CB 0.129 42.148 42.059 -0.066 0.000 1.277 116 L HN 0.394 nan 8.230 nan 0.000 0.431 117 R N 4.260 124.598 120.500 -0.269 0.000 2.357 117 R HA 0.297 4.637 4.340 -0.000 0.000 0.330 117 R C -0.441 175.819 176.300 -0.066 0.000 1.102 117 R CA -0.112 55.779 56.100 -0.348 0.000 0.974 117 R CB 0.105 30.168 30.300 -0.395 0.000 1.002 117 R HN 0.523 nan 8.270 nan 0.000 0.463 118 L N 1.606 122.846 121.223 0.029 0.000 2.439 118 L HA 0.316 4.656 4.340 -0.000 0.000 0.259 118 L C 0.643 177.586 176.870 0.122 0.000 1.129 118 L CA -0.866 54.020 54.840 0.077 0.000 0.803 118 L CB 0.478 42.584 42.059 0.078 0.000 1.161 118 L HN 0.526 nan 8.230 nan 0.000 0.462 119 H N 0.643 119.729 119.070 0.026 0.000 2.505 119 H HA 0.304 4.860 4.556 -0.000 0.000 0.355 119 H C -2.397 172.943 175.328 0.020 0.000 1.179 119 H CA -1.436 54.625 56.048 0.021 0.000 1.343 119 H CB 1.520 31.287 29.762 0.008 0.000 1.501 119 H HN 0.248 nan 8.280 nan 0.000 0.569 120 P HA 0.027 nan 4.420 nan 0.000 0.268 120 P C -2.595 174.740 177.300 0.059 0.000 1.208 120 P CA -0.904 62.118 63.100 -0.130 0.000 0.777 120 P CB 0.128 31.679 31.700 -0.249 0.000 0.875 121 P HA 0.046 nan 4.420 nan 0.000 0.265 121 P C -0.526 176.803 177.300 0.048 0.000 1.222 121 P CA 0.288 63.417 63.100 0.050 0.000 0.767 121 P CB 0.458 32.174 31.700 0.026 0.000 0.801 122 R N 2.771 123.318 120.500 0.079 0.000 2.421 122 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 122 R C 1.518 177.838 176.300 0.034 0.000 1.039 122 R CA 0.700 56.835 56.100 0.059 0.000 1.003 122 R CB -0.434 29.892 30.300 0.043 0.000 0.959 122 R HN 0.823 nan 8.270 nan 0.000 0.427 123 G N 1.463 110.277 108.800 0.022 0.000 2.217 123 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 123 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 123 G C 0.514 175.422 174.900 0.013 0.000 0.990 123 G CA -0.172 44.938 45.100 0.018 0.000 0.627 123 G HN 1.225 nan 8.290 nan 0.000 0.522 124 G N -0.490 108.307 108.800 -0.006 0.000 2.758 124 G HA2 0.270 4.230 3.960 -0.000 0.000 0.686 124 G HA3 0.270 4.230 3.960 -0.000 0.000 0.686 124 G C -0.088 174.833 174.900 0.035 0.000 1.389 124 G CA 0.475 45.545 45.100 -0.051 0.000 0.845 124 G HN 2.117 nan 8.290 nan 0.000 0.572 125 H N -0.936 118.155 119.070 0.035 0.000 2.497 125 H HA 0.615 5.171 4.556 -0.000 0.000 0.331 125 H C 0.098 175.444 175.328 0.030 0.000 1.457 125 H CA -0.245 55.827 56.048 0.039 0.000 1.459 125 H CB 1.339 31.131 29.762 0.051 0.000 1.728 125 H HN 0.323 nan 8.280 nan 0.000 0.691 126 D N -0.248 120.250 120.400 0.162 0.000 2.336 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.229 126 D C 0.691 176.988 176.300 -0.005 0.000 1.061 126 D CA 1.129 55.161 54.000 0.053 0.000 0.875 126 D CB 0.026 40.820 40.800 -0.010 0.000 0.904 126 D HN 0.819 nan 8.370 nan 0.000 0.525 127 G N 0.209 108.931 108.800 -0.131 0.000 2.770 127 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 127 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 127 G C 0.217 174.941 174.900 -0.293 0.000 1.180 127 G CA -0.375 44.640 45.100 -0.142 0.000 0.767 127 G HN 0.257 nan 8.290 nan 0.000 0.646 128 V N -1.917 117.871 119.914 -0.209 0.000 3.249 128 V HA 0.521 4.641 4.120 -0.000 0.000 0.338 128 V C 1.168 177.173 176.094 -0.149 0.000 1.363 128 V CA 0.819 63.016 62.300 -0.172 0.000 1.205 128 V CB 0.009 31.783 31.823 -0.080 0.000 1.164 128 V HN 0.647 nan 8.190 nan 0.000 0.458 129 K N -0.274 120.012 120.400 -0.190 0.000 2.402 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.204 129 K C -0.297 175.877 176.600 -0.710 0.000 1.056 129 K CA -0.148 55.908 56.287 -0.386 0.000 1.069 129 K CB 0.496 32.762 32.500 -0.390 0.000 0.888 129 K HN 0.585 nan 8.250 nan 0.000 0.546 130 H N -0.050 118.971 119.070 -0.082 0.000 2.961 130 H HA 0.268 4.824 4.556 -0.000 0.000 0.371 130 H C -2.668 172.607 175.328 -0.089 0.000 1.190 130 H CA -1.891 54.111 56.048 -0.078 0.000 1.138 130 H CB 2.171 31.892 29.762 -0.067 0.000 1.816 130 H HN -0.134 nan 8.280 nan 0.000 0.551 131 P HA 0.044 nan 4.420 nan 0.000 0.289 131 P C 0.859 178.123 177.300 -0.060 0.000 1.299 131 P CA -0.364 62.725 63.100 -0.019 0.000 0.766 131 P CB 1.388 33.077 31.700 -0.018 0.000 1.226 132 V N -0.363 119.476 119.914 -0.124 0.000 2.453 132 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 132 V C 2.370 178.377 176.094 -0.146 0.000 1.048 132 V CA 1.701 63.869 62.300 -0.220 0.000 1.049 132 V CB -1.535 30.065 31.823 -0.371 0.000 0.672 132 V HN 0.484 nan 8.190 nan 0.000 0.457 133 K N 0.171 120.511 120.400 -0.101 0.000 2.360 133 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 133 K C 1.539 178.099 176.600 -0.067 0.000 1.046 133 K CA 1.143 57.385 56.287 -0.074 0.000 0.945 133 K CB -0.041 32.428 32.500 -0.051 0.000 0.750 133 K HN 0.550 nan 8.250 nan 0.000 0.464 134 E N -0.719 119.442 120.200 -0.064 0.000 2.558 134 E HA 0.071 4.421 4.350 -0.000 0.000 0.205 134 E C 0.280 176.817 176.600 -0.104 0.000 1.006 134 E CA -0.050 56.303 56.400 -0.078 0.000 0.961 134 E CB 0.900 30.573 29.700 -0.046 0.000 1.044 134 E HN 0.401 nan 8.360 nan 0.000 0.465 135 G N 0.715 109.459 108.800 -0.094 0.000 2.162 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 135 G C 0.518 175.377 174.900 -0.069 0.000 0.976 135 G CA 0.012 45.057 45.100 -0.091 0.000 0.655 135 G HN 0.475 nan 8.290 nan 0.000 0.533 136 G N -1.484 107.289 108.800 -0.046 0.000 2.543 136 G HA2 0.532 4.492 3.960 -0.000 0.000 0.267 136 G HA3 0.532 4.492 3.960 -0.000 0.000 0.267 136 G C 0.425 175.270 174.900 -0.091 0.000 1.406 136 G CA 0.608 45.697 45.100 -0.019 0.000 1.048 136 G HN 0.457 nan 8.290 nan 0.000 0.548 137 Q N -1.539 118.203 119.800 -0.097 0.000 2.149 137 Q HA 0.354 4.694 4.340 -0.000 0.000 0.221 137 Q C 0.108 176.153 176.000 0.076 0.000 0.807 137 Q CA -0.099 55.674 55.803 -0.050 0.000 1.000 137 Q CB 0.091 28.757 28.738 -0.120 0.000 1.157 137 Q HN 0.393 nan 8.270 nan 0.000 0.487 138 L N -0.046 121.185 121.223 0.013 0.000 2.357 138 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 138 L C 0.814 177.723 176.870 0.064 0.000 1.080 138 L CA 0.028 54.887 54.840 0.032 0.000 0.803 138 L CB 1.182 43.213 42.059 -0.047 0.000 1.174 138 L HN 0.297 nan 8.230 nan 0.000 0.443 139 G N 1.661 110.496 108.800 0.059 0.000 2.660 139 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.247 139 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.247 139 G C -0.727 173.875 174.900 -0.498 0.000 1.328 139 G CA -0.538 44.543 45.100 -0.032 0.000 0.884 139 G HN 0.738 nan 8.290 nan 0.000 0.531 140 K N 0.348 120.231 120.400 -0.862 0.000 2.382 140 K HA 0.461 4.781 4.320 -0.000 0.000 0.275 140 K C 0.439 176.878 176.600 -0.267 0.000 1.009 140 K CA 0.033 55.586 56.287 -1.223 0.000 0.970 140 K CB 0.061 32.164 32.500 -0.663 0.000 0.934 140 K HN 0.653 nan 8.250 nan 0.000 0.479 141 H N 0.887 119.644 119.070 -0.523 0.000 2.824 141 H HA 0.203 4.759 4.556 -0.000 0.000 0.345 141 H C -0.622 174.607 175.328 -0.165 0.000 1.252 141 H CA -1.370 54.518 56.048 -0.266 0.000 1.246 141 H CB 1.422 31.061 29.762 -0.206 0.000 1.908 141 H HN 0.621 nan 8.280 nan 0.000 0.601 142 D N -0.053 120.367 120.400 0.034 0.000 2.398 142 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 142 D C 0.726 177.048 176.300 0.036 0.000 1.227 142 D CA 0.136 54.145 54.000 0.015 0.000 0.980 142 D CB 1.293 42.092 40.800 -0.002 0.000 1.106 142 D HN 0.492 nan 8.370 nan 0.000 0.493 143 T N -0.003 114.571 114.554 0.033 0.000 3.085 143 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 143 T C 1.493 176.213 174.700 0.032 0.000 1.127 143 T CA 0.732 62.855 62.100 0.038 0.000 1.103 143 T CB 0.155 69.045 68.868 0.038 0.000 0.921 143 T HN 0.468 nan 8.240 nan 0.000 0.510 144 E N 0.442 120.657 120.200 0.026 0.000 2.307 144 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 144 E C 2.312 178.929 176.600 0.029 0.000 0.975 144 E CA 0.507 56.920 56.400 0.022 0.000 0.878 144 E CB -0.231 29.476 29.700 0.012 0.000 0.845 144 E HN 0.407 nan 8.360 nan 0.000 0.488 145 G N 1.650 110.470 108.800 0.034 0.000 2.394 145 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 145 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 145 G C 1.545 176.531 174.900 0.143 0.000 1.165 145 G CA 0.266 45.397 45.100 0.052 0.000 0.784 145 G HN 0.233 nan 8.290 nan 0.000 0.535 146 I N 1.561 122.204 120.570 0.122 0.000 2.252 146 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 146 I C 2.043 178.189 176.117 0.049 0.000 1.102 146 I CA 1.201 62.538 61.300 0.061 0.000 1.385 146 I CB -0.592 37.401 38.000 -0.010 0.000 1.064 146 I HN 0.076 nan 8.210 nan 0.000 0.414 147 D N 0.814 121.241 120.400 0.044 0.000 2.123 147 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 147 D C 1.885 178.208 176.300 0.039 0.000 0.992 147 D CA 1.199 55.219 54.000 0.035 0.000 0.833 147 D CB -0.157 40.660 40.800 0.029 0.000 0.954 147 D HN 0.318 nan 8.370 nan 0.000 0.455 148 D N -0.098 120.330 120.400 0.047 0.000 2.104 148 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 148 D C 2.143 178.478 176.300 0.058 0.000 0.994 148 D CA 0.589 54.617 54.000 0.046 0.000 0.830 148 D CB -0.290 40.536 40.800 0.044 0.000 0.959 148 D HN 0.127 nan 8.370 nan 0.000 0.452 149 L N 1.070 122.341 121.223 0.079 0.000 1.976 149 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 149 L C 2.474 179.383 176.870 0.064 0.000 1.071 149 L CA 1.396 56.289 54.840 0.088 0.000 0.746 149 L CB -0.780 41.343 42.059 0.106 0.000 0.890 149 L HN 0.011 nan 8.230 nan 0.000 0.432 150 L N -0.744 120.507 121.223 0.047 0.000 2.081 150 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 150 L C 2.457 179.347 176.870 0.033 0.000 1.080 150 L CA 1.728 56.589 54.840 0.036 0.000 0.754 150 L CB -0.589 41.484 42.059 0.023 0.000 0.893 150 L HN 0.403 nan 8.230 nan 0.000 0.433 151 E N -0.492 119.727 120.200 0.031 0.000 2.216 151 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 151 E C 2.254 178.870 176.600 0.026 0.000 0.988 151 E CA 0.736 57.149 56.400 0.023 0.000 0.834 151 E CB -0.011 29.700 29.700 0.019 0.000 0.772 151 E HN 0.476 nan 8.360 nan 0.000 0.479 152 A N 0.669 123.513 122.820 0.041 0.000 1.968 152 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 152 A C 1.910 179.534 177.584 0.066 0.000 1.169 152 A CA 0.959 53.025 52.037 0.048 0.000 0.638 152 A CB -0.121 18.914 19.000 0.059 0.000 0.812 152 A HN 0.142 nan 8.150 nan 0.000 0.446 153 M N -0.119 119.525 119.600 0.074 0.000 2.419 153 M HA 0.124 4.604 4.480 -0.000 0.000 0.252 153 M C 1.045 177.394 176.300 0.082 0.000 1.143 153 M CA -0.244 55.120 55.300 0.107 0.000 0.985 153 M CB -0.051 32.607 32.600 0.097 0.000 1.489 153 M HN 0.392 nan 8.290 nan 0.000 0.484 154 R N 0.000 120.522 120.500 0.037 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.104 56.100 0.007 0.000 0.921 154 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535