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 2qlp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPS 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 5.429 126.659 121.223 0.011 0.000 2.265 2 L HA 0.543 4.896 4.340 0.021 0.000 0.288 2 L C -0.913 175.961 176.870 0.007 0.000 1.058 2 L CA -0.103 54.743 54.840 0.009 0.000 0.809 2 L CB 0.965 43.031 42.059 0.010 0.000 1.179 2 L HN 0.689 nan 8.230 nan 0.000 0.429 3 L N 4.396 125.621 121.223 0.004 0.000 2.499 3 L HA 0.137 4.490 4.340 0.021 0.000 0.273 3 L C 0.873 177.748 176.870 0.009 0.000 1.195 3 L CA 0.002 54.845 54.840 0.004 0.000 0.882 3 L CB 0.655 42.714 42.059 0.001 0.000 1.133 3 L HN 0.838 nan 8.230 nan 0.000 0.483 4 S N 0.689 116.395 115.700 0.011 0.000 2.645 4 S HA 0.095 4.578 4.470 0.021 0.000 0.266 4 S C 0.849 175.461 174.600 0.021 0.000 1.258 4 S CA -0.433 57.776 58.200 0.015 0.000 0.990 4 S CB 1.238 64.447 63.200 0.013 0.000 0.967 4 S HN 0.679 nan 8.310 nan 0.000 0.556 5 D N 0.927 121.343 120.400 0.027 0.000 2.133 5 D HA -0.235 4.417 4.640 0.021 0.000 0.195 5 D C 1.763 178.084 176.300 0.035 0.000 0.997 5 D CA 1.409 55.432 54.000 0.038 0.000 0.840 5 D CB -0.436 40.389 40.800 0.041 0.000 0.947 5 D HN 0.632 nan 8.370 nan 0.000 0.452 6 R N 0.245 120.760 120.500 0.025 0.000 2.081 6 R HA -0.104 4.249 4.340 0.021 0.000 0.235 6 R C 1.416 177.723 176.300 0.012 0.000 1.131 6 R CA 1.557 57.669 56.100 0.020 0.000 0.960 6 R CB 0.008 30.317 30.300 0.016 0.000 0.856 6 R HN 0.179 nan 8.270 nan 0.000 0.436 7 D N 0.245 120.651 120.400 0.009 0.000 2.224 7 D HA -0.106 4.547 4.640 0.021 0.000 0.205 7 D C 1.950 178.248 176.300 -0.003 0.000 0.965 7 D CA 0.742 54.743 54.000 0.001 0.000 0.852 7 D CB 0.078 40.879 40.800 0.001 0.000 0.947 7 D HN 0.258 nan 8.370 nan 0.000 0.494 8 L N 0.675 121.901 121.223 0.005 0.000 2.017 8 L HA -0.141 4.212 4.340 0.021 0.000 0.208 8 L C 2.645 179.502 176.870 -0.022 0.000 1.073 8 L CA 1.162 56.003 54.840 0.002 0.000 0.745 8 L CB -0.218 41.859 42.059 0.031 0.000 0.894 8 L HN -0.101 nan 8.230 nan 0.000 0.432 9 R N -0.201 120.297 120.500 -0.002 0.000 2.091 9 R HA -0.177 4.176 4.340 0.021 0.000 0.238 9 R C 2.411 178.682 176.300 -0.049 0.000 1.136 9 R CA 1.374 57.462 56.100 -0.020 0.000 0.959 9 R CB -0.599 29.720 30.300 0.031 0.000 0.856 9 R HN 0.384 nan 8.270 nan 0.000 0.437 10 A N 1.403 124.205 122.820 -0.029 0.000 1.877 10 A HA -0.181 4.152 4.320 0.021 0.000 0.216 10 A C 1.952 179.507 177.584 -0.049 0.000 1.186 10 A CA 1.345 53.363 52.037 -0.032 0.000 0.620 10 A CB -0.269 18.720 19.000 -0.019 0.000 0.822 10 A HN 0.187 nan 8.150 nan 0.000 0.443 11 E N -0.225 119.945 120.200 -0.050 0.000 2.106 11 E HA -0.128 4.235 4.350 0.021 0.000 0.192 11 E C 1.995 178.542 176.600 -0.089 0.000 0.984 11 E CA 1.098 57.465 56.400 -0.054 0.000 0.806 11 E CB -0.311 29.366 29.700 -0.039 0.000 0.750 11 E HN 0.749 nan 8.360 nan 0.000 0.458 12 I N 1.246 121.733 120.570 -0.139 0.000 2.233 12 I HA -0.202 3.980 4.170 0.021 0.000 0.243 12 I C 2.457 178.447 176.117 -0.212 0.000 1.093 12 I CA 1.198 62.356 61.300 -0.237 0.000 1.380 12 I CB -0.302 37.425 38.000 -0.455 0.000 1.067 12 I HN 0.017 nan 8.210 nan 0.000 0.413 13 S N 0.015 115.614 115.700 -0.168 0.000 2.595 13 S HA -0.087 4.396 4.470 0.021 0.000 0.235 13 S C 1.692 176.247 174.600 -0.076 0.000 0.974 13 S CA 0.979 59.112 58.200 -0.111 0.000 0.942 13 S CB -0.534 62.627 63.200 -0.065 0.000 0.766 13 S HN 0.525 nan 8.310 nan 0.000 0.536 14 S N -0.878 114.777 115.700 -0.075 0.000 2.539 14 S HA 0.535 5.018 4.470 0.021 0.000 0.221 14 S C 1.543 176.110 174.600 -0.054 0.000 0.987 14 S CA 0.304 58.472 58.200 -0.053 0.000 0.929 14 S CB -0.167 63.008 63.200 -0.042 0.000 0.832 14 S HN 1.341 nan 8.310 nan 0.000 0.492 15 G N 2.062 110.818 108.800 -0.073 0.000 2.184 15 G HA2 -0.338 3.635 3.960 0.021 0.000 0.264 15 G HA3 -0.338 3.635 3.960 0.021 0.000 0.264 15 G C 0.956 175.823 174.900 -0.055 0.000 0.975 15 G CA 0.499 45.559 45.100 -0.067 0.000 0.642 15 G HN 0.524 nan 8.290 nan 0.000 0.536 16 R N -1.161 119.310 120.500 -0.049 0.000 2.153 16 R HA 0.231 4.583 4.340 0.021 0.000 0.218 16 R C 0.832 177.114 176.300 -0.030 0.000 1.072 16 R CA 0.901 56.980 56.100 -0.035 0.000 0.990 16 R CB 0.038 30.321 30.300 -0.028 0.000 0.889 16 R HN 0.393 nan 8.270 nan 0.000 0.452 17 L N 0.548 121.745 121.223 -0.042 0.000 2.316 17 L HA 0.444 4.797 4.340 0.021 0.000 0.280 17 L C -0.450 176.391 176.870 -0.047 0.000 1.006 17 L CA -0.466 54.360 54.840 -0.023 0.000 0.836 17 L CB 1.448 43.497 42.059 -0.017 0.000 1.221 17 L HN -0.049 nan 8.230 nan 0.000 0.418 18 G N 6.562 115.349 108.800 -0.022 0.000 2.339 18 G HA2 0.570 4.543 3.960 0.021 0.000 0.287 18 G HA3 0.570 4.543 3.960 0.021 0.000 0.287 18 G C -0.640 174.205 174.900 -0.091 0.000 1.163 18 G CA -0.326 44.736 45.100 -0.063 0.000 0.872 18 G HN 0.608 nan 8.290 nan 0.000 0.464 19 I N 2.678 123.149 120.570 -0.165 0.000 2.497 19 I HA 0.265 4.448 4.170 0.021 0.000 0.284 19 I C -1.542 174.462 176.117 -0.189 0.000 1.060 19 I CA -0.759 60.372 61.300 -0.282 0.000 1.071 19 I CB 2.325 40.233 38.000 -0.153 0.000 1.216 19 I HN 0.383 nan 8.210 nan 0.000 0.442 20 D N 9.239 129.481 120.400 -0.264 0.000 2.788 20 D HA 0.454 5.107 4.640 0.021 0.000 0.247 20 D C -2.898 173.301 176.300 -0.169 0.000 1.236 20 D CA -1.859 52.053 54.000 -0.148 0.000 0.898 20 D CB 3.135 43.862 40.800 -0.121 0.000 1.401 20 D HN 0.081 nan 8.370 nan 0.000 0.549 21 P HA 0.329 nan 4.420 nan 0.000 0.286 21 P C -0.854 176.454 177.300 0.013 0.000 1.261 21 P CA -0.637 62.446 63.100 -0.030 0.000 0.821 21 P CB 0.657 32.342 31.700 -0.024 0.000 1.013 22 F N 2.130 122.022 119.950 -0.096 0.000 2.399 22 F HA 0.543 5.083 4.527 0.020 0.000 0.334 22 F C -0.496 175.279 175.800 -0.042 0.000 1.097 22 F CA -0.457 57.498 58.000 -0.075 0.000 1.076 22 F CB 1.054 40.015 39.000 -0.064 0.000 1.162 22 F HN 0.150 nan 8.300 nan 0.000 0.495 23 D N 4.868 124.643 120.400 -1.042 0.000 2.479 23 D HA 0.090 4.742 4.640 0.021 0.000 0.246 23 D C 0.204 175.910 176.300 -0.989 0.000 1.336 23 D CA -0.240 53.260 54.000 -0.833 0.000 0.967 23 D CB 0.922 41.512 40.800 -0.350 0.000 1.275 23 D HN 0.767 nan 8.370 nan 0.000 0.577 24 D N 2.016 121.837 120.400 -0.964 0.000 2.263 24 D HA -0.168 4.485 4.640 0.021 0.000 0.208 24 D C 1.114 177.302 176.300 -0.187 0.000 0.971 24 D CA 1.403 55.117 54.000 -0.477 0.000 0.867 24 D CB 0.528 41.249 40.800 -0.131 0.000 0.929 24 D HN 0.503 nan 8.370 nan 0.000 0.492 25 T N -1.454 112.989 114.554 -0.184 0.000 3.113 25 T HA -0.056 4.307 4.350 0.021 0.000 0.263 25 T C 1.819 176.482 174.700 -0.062 0.000 1.143 25 T CA 0.037 62.083 62.100 -0.090 0.000 1.090 25 T CB 0.047 68.869 68.868 -0.078 0.000 0.922 25 T HN 0.006 nan 8.240 nan 0.000 0.521 26 L N 0.956 122.129 121.223 -0.084 0.000 2.446 26 L HA 0.347 4.700 4.340 0.021 0.000 0.219 26 L C 0.939 177.830 176.870 0.035 0.000 1.116 26 L CA -0.072 54.755 54.840 -0.020 0.000 0.844 26 L CB -0.503 41.542 42.059 -0.023 0.000 0.970 26 L HN 0.168 nan 8.230 nan 0.000 0.457 27 V N 1.634 121.581 119.914 0.056 0.000 2.540 27 V HA -0.008 4.125 4.120 0.021 0.000 0.297 27 V C 0.594 176.722 176.094 0.057 0.000 1.024 27 V CA -0.056 62.299 62.300 0.092 0.000 1.105 27 V CB 0.508 32.408 31.823 0.128 0.000 0.938 27 V HN 0.301 nan 8.190 nan 0.000 0.482 28 Q N 5.788 125.621 119.800 0.054 0.000 2.252 28 Q HA 0.374 4.727 4.340 0.021 0.000 0.256 28 Q C -1.582 174.440 176.000 0.036 0.000 1.020 28 Q CA -2.069 53.757 55.803 0.039 0.000 0.913 28 Q CB 0.741 29.500 28.738 0.034 0.000 1.286 28 Q HN 0.287 nan 8.270 nan 0.000 0.480 29 P HA -0.171 nan 4.420 nan 0.000 0.217 29 P C 0.238 177.553 177.300 0.024 0.000 1.158 29 P CA 1.827 64.941 63.100 0.024 0.000 0.887 29 P CB 0.250 31.962 31.700 0.020 0.000 0.792 30 S N -3.200 112.514 115.700 0.023 0.000 2.825 30 S HA 0.502 4.985 4.470 0.021 0.000 0.242 30 S C -0.164 174.446 174.600 0.017 0.000 0.980 30 S CA -0.389 57.823 58.200 0.019 0.000 1.107 30 S CB -0.338 62.871 63.200 0.015 0.000 1.172 30 S HN 0.188 nan 8.310 nan 0.000 0.483 31 S N 0.591 116.306 115.700 0.025 0.000 2.643 31 S HA 0.693 5.176 4.470 0.021 0.000 0.266 31 S C -1.505 173.123 174.600 0.047 0.000 1.130 31 S CA -1.043 57.171 58.200 0.022 0.000 0.817 31 S CB 1.013 64.220 63.200 0.012 0.000 1.107 31 S HN 0.620 nan 8.310 nan 0.000 0.471 32 I N 0.995 121.598 120.570 0.055 0.000 2.533 32 I HA 0.486 4.668 4.170 0.021 0.000 0.290 32 I C -1.556 174.613 176.117 0.087 0.000 1.056 32 I CA -0.569 60.790 61.300 0.098 0.000 1.057 32 I CB 1.676 39.780 38.000 0.174 0.000 1.240 32 I HN 0.698 nan 8.210 nan 0.000 0.423 33 D N 6.396 126.845 120.400 0.082 0.000 2.414 33 D HA 0.315 4.968 4.640 0.021 0.000 0.242 33 D C -0.199 176.171 176.300 0.116 0.000 1.129 33 D CA 0.316 54.361 54.000 0.075 0.000 0.885 33 D CB 1.434 42.267 40.800 0.055 0.000 1.198 33 D HN 0.345 nan 8.370 nan 0.000 0.437 34 V N -0.569 119.412 119.914 0.111 0.000 2.960 34 V HA 0.746 4.879 4.120 0.021 0.000 0.315 34 V C -0.177 175.983 176.094 0.109 0.000 1.087 34 V CA -1.037 61.357 62.300 0.157 0.000 0.982 34 V CB 2.151 34.086 31.823 0.186 0.000 1.039 34 V HN 0.383 nan 8.190 nan 0.000 0.437 35 R N 1.140 121.705 120.500 0.110 0.000 2.892 35 R HA 0.701 5.053 4.340 0.021 0.000 0.265 35 R C -1.350 174.992 176.300 0.070 0.000 1.025 35 R CA -1.008 55.141 56.100 0.081 0.000 0.982 35 R CB 1.912 32.251 30.300 0.066 0.000 1.185 35 R HN 0.722 nan 8.270 nan 0.000 0.484 36 L N 1.710 122.969 121.223 0.059 0.000 2.313 36 L HA 0.192 4.545 4.340 0.021 0.000 0.282 36 L C -0.280 176.579 176.870 -0.018 0.000 1.092 36 L CA 0.285 55.135 54.840 0.017 0.000 0.831 36 L CB 0.545 42.641 42.059 0.062 0.000 1.159 36 L HN 0.546 nan 8.230 nan 0.000 0.442 37 D N 2.290 122.627 120.400 -0.106 0.000 2.398 37 D HA 0.140 4.793 4.640 0.021 0.000 0.247 37 D C 0.774 176.937 176.300 -0.229 0.000 1.227 37 D CA 0.250 54.166 54.000 -0.141 0.000 0.980 37 D CB 0.873 41.559 40.800 -0.190 0.000 1.106 37 D HN 0.762 nan 8.370 nan 0.000 0.493 38 C N 0.107 119.317 119.300 -0.150 0.000 2.974 38 C HA 0.505 4.978 4.460 0.021 0.000 0.282 38 C C 0.208 175.198 174.990 0.001 0.000 1.292 38 C CA -0.819 58.195 59.018 -0.007 0.000 1.710 38 C CB -1.558 26.248 27.740 0.109 0.000 2.036 38 C HN 0.265 nan 8.230 nan 0.000 0.629 39 L N 1.619 122.708 121.223 -0.225 0.000 2.309 39 L HA 0.685 5.038 4.340 0.021 0.000 0.282 39 L C -0.645 176.018 176.870 -0.345 0.000 1.036 39 L CA -0.123 54.647 54.840 -0.117 0.000 0.806 39 L CB 1.191 43.184 42.059 -0.109 0.000 1.220 39 L HN 0.106 nan 8.230 nan 0.000 0.429 40 F N 1.267 121.146 119.950 -0.118 0.000 2.577 40 F HA 0.621 5.151 4.527 0.006 0.000 0.318 40 F C -0.038 175.702 175.800 -0.100 0.000 1.065 40 F CA -0.878 57.007 58.000 -0.192 0.000 0.929 40 F CB 1.750 40.491 39.000 -0.433 0.000 1.237 40 F HN 0.223 nan 8.300 nan 0.000 0.468 41 R N 1.325 121.869 120.500 0.072 0.000 2.387 41 R HA 0.736 5.089 4.340 0.021 0.000 0.314 41 R C -1.103 175.241 176.300 0.072 0.000 0.958 41 R CA -0.908 55.205 56.100 0.022 0.000 0.846 41 R CB 2.082 32.332 30.300 -0.083 0.000 1.147 41 R HN 0.561 nan 8.270 nan 0.000 0.447 42 V N -0.064 119.912 119.914 0.103 0.000 2.994 42 V HA 0.656 4.789 4.120 0.021 0.000 0.318 42 V C -0.724 175.460 176.094 0.150 0.000 1.085 42 V CA -0.919 61.521 62.300 0.234 0.000 0.998 42 V CB 1.436 33.407 31.823 0.246 0.000 1.063 42 V HN 0.432 nan 8.190 nan 0.000 0.447 43 F N 1.820 121.849 119.950 0.132 0.000 2.408 43 F HA 0.519 5.105 4.527 0.099 0.000 0.344 43 F C 0.813 176.682 175.800 0.115 0.000 1.112 43 F CA -0.735 57.341 58.000 0.126 0.000 1.096 43 F CB 1.165 40.254 39.000 0.149 0.000 1.129 43 F HN 0.480 nan 8.300 nan 0.000 0.486 44 N N 3.431 122.269 118.700 0.230 0.000 2.918 44 N HA 0.018 4.771 4.740 0.021 0.000 0.247 44 N C 0.489 176.140 175.510 0.235 0.000 1.117 44 N CA -0.079 53.087 53.050 0.194 0.000 1.005 44 N CB 0.181 38.758 38.487 0.150 0.000 1.297 44 N HN 0.543 nan 8.380 nan 0.000 0.513 45 N N -0.251 118.574 118.700 0.209 0.000 2.383 45 N HA -0.082 4.671 4.740 0.021 0.000 0.192 45 N C 0.949 176.541 175.510 0.137 0.000 1.141 45 N CA 0.208 53.376 53.050 0.196 0.000 0.851 45 N CB -0.165 38.417 38.487 0.160 0.000 0.976 45 N HN 0.247 nan 8.380 nan 0.000 0.465 46 T N -3.154 111.461 114.554 0.101 0.000 3.081 46 T HA 0.214 4.577 4.350 0.021 0.000 0.255 46 T C 1.555 176.263 174.700 0.013 0.000 1.113 46 T CA 0.108 62.239 62.100 0.052 0.000 1.082 46 T CB 0.064 68.953 68.868 0.035 0.000 0.939 46 T HN 0.087 nan 8.240 nan 0.000 0.506 47 R N -0.927 119.572 120.500 -0.001 0.000 2.335 47 R HA 0.292 4.645 4.340 0.021 0.000 0.210 47 R C -0.686 175.428 176.300 -0.310 0.000 0.892 47 R CA 0.042 56.042 56.100 -0.167 0.000 1.048 47 R CB 0.540 30.690 30.300 -0.250 0.000 1.067 47 R HN 0.400 nan 8.270 nan 0.000 0.524 48 Y N -0.501 119.800 120.300 0.001 0.000 2.429 48 Y HA 0.095 4.631 4.550 -0.025 0.000 0.342 48 Y C 1.569 177.460 175.900 -0.015 0.000 1.004 48 Y CA -0.634 57.446 58.100 -0.034 0.000 1.075 48 Y CB 1.959 40.392 38.460 -0.045 0.000 1.214 48 Y HN -0.052 nan 8.280 nan 0.000 0.455 49 T N -2.351 112.283 114.554 0.133 0.000 2.942 49 T HA 0.001 4.364 4.350 0.021 0.000 0.265 49 T C 0.120 174.953 174.700 0.222 0.000 1.062 49 T CA 1.354 63.552 62.100 0.163 0.000 1.139 49 T CB -0.306 68.692 68.868 0.217 0.000 0.883 49 T HN 0.795 nan 8.240 nan 0.000 0.468 50 H N -1.339 117.813 119.070 0.136 0.000 3.024 50 H HA 0.453 5.026 4.556 0.029 0.000 0.324 50 H C -1.804 173.544 175.328 0.034 0.000 1.347 50 H CA -1.330 54.760 56.048 0.070 0.000 1.182 50 H CB 0.355 30.144 29.762 0.045 0.000 1.889 50 H HN 0.140 nan 8.280 nan 0.000 0.528 51 I N 1.600 122.229 120.570 0.099 0.000 2.428 51 I HA 0.092 4.275 4.170 0.021 0.000 0.289 51 I C -0.054 176.160 176.117 0.162 0.000 1.019 51 I CA 0.139 61.453 61.300 0.024 0.000 1.351 51 I CB 0.897 38.909 38.000 0.021 0.000 1.412 51 I HN 0.432 nan 8.210 nan 0.000 0.513 52 D N 8.401 128.860 120.400 0.099 0.000 2.462 52 D HA 0.296 4.949 4.640 0.021 0.000 0.245 52 D C -2.010 174.322 176.300 0.052 0.000 1.122 52 D CA -1.943 52.134 54.000 0.128 0.000 0.864 52 D CB 2.193 43.090 40.800 0.162 0.000 1.098 52 D HN 0.143 nan 8.370 nan 0.000 0.541 53 P HA 0.007 nan 4.420 nan 0.000 0.222 53 P C 0.890 178.206 177.300 0.028 0.000 1.147 53 P CA 0.550 63.667 63.100 0.029 0.000 0.790 53 P CB 0.362 32.077 31.700 0.025 0.000 0.780 54 A N -1.017 121.823 122.820 0.033 0.000 2.119 54 A HA -0.017 4.316 4.320 0.021 0.000 0.216 54 A C 1.067 178.670 177.584 0.031 0.000 1.152 54 A CA 0.837 52.892 52.037 0.030 0.000 0.708 54 A CB -0.450 18.569 19.000 0.031 0.000 0.805 54 A HN 0.168 nan 8.150 nan 0.000 0.460 55 K N -0.197 120.223 120.400 0.033 0.000 2.185 55 K HA 0.407 4.740 4.320 0.021 0.000 0.240 55 K C -0.379 176.229 176.600 0.012 0.000 0.983 55 K CA -0.655 55.649 56.287 0.028 0.000 0.873 55 K CB 1.200 33.724 32.500 0.039 0.000 1.118 55 K HN 0.269 nan 8.250 nan 0.000 0.441 56 Q N 1.694 121.502 119.800 0.012 0.000 2.256 56 Q HA 0.131 4.484 4.340 0.021 0.000 0.257 56 Q C -1.140 174.856 176.000 -0.006 0.000 0.936 56 Q CA -0.324 55.479 55.803 0.001 0.000 0.903 56 Q CB 1.215 29.959 28.738 0.010 0.000 1.263 56 Q HN 0.494 nan 8.270 nan 0.000 0.440 57 Q N 3.312 123.084 119.800 -0.046 0.000 2.798 57 Q HA 0.235 4.588 4.340 0.021 0.000 0.250 57 Q C -1.542 174.436 176.000 -0.037 0.000 1.006 57 Q CA -0.380 55.376 55.803 -0.078 0.000 0.759 57 Q CB 1.215 29.749 28.738 -0.340 0.000 1.201 57 Q HN 0.635 nan 8.270 nan 0.000 0.486 58 D N 1.956 122.380 120.400 0.040 0.000 2.443 58 D HA -0.023 4.630 4.640 0.021 0.000 0.239 58 D C 0.303 176.678 176.300 0.125 0.000 1.136 58 D CA 0.955 54.986 54.000 0.051 0.000 0.879 58 D CB 0.500 41.329 40.800 0.048 0.000 1.195 58 D HN 0.439 nan 8.370 nan 0.000 0.443 59 E N -0.514 119.740 120.200 0.091 0.000 4.289 59 E HA -0.204 4.159 4.350 0.021 0.000 0.375 59 E C 0.838 177.560 176.600 0.203 0.000 0.624 59 E CA -0.034 56.449 56.400 0.137 0.000 1.443 59 E CB -0.911 28.880 29.700 0.152 0.000 1.807 59 E HN 0.347 nan 8.360 nan 0.000 0.378 60 L N 1.377 122.649 121.223 0.082 0.000 2.044 60 L HA 0.018 4.371 4.340 0.021 0.000 0.205 60 L C 1.327 178.130 176.870 -0.113 0.000 1.075 60 L CA 2.546 57.361 54.840 -0.042 0.000 0.747 60 L CB -0.073 41.837 42.059 -0.249 0.000 0.903 60 L HN 0.249 nan 8.230 nan 0.000 0.435 61 T N -3.120 111.311 114.554 -0.205 0.000 2.937 61 T HA 0.662 5.025 4.350 0.021 0.000 0.283 61 T C -0.065 174.576 174.700 -0.098 0.000 1.012 61 T CA -0.699 61.236 62.100 -0.274 0.000 0.997 61 T CB 1.589 70.200 68.868 -0.429 0.000 1.136 61 T HN 0.089 nan 8.240 nan 0.000 0.551 62 S N -0.048 115.616 115.700 -0.061 0.000 2.549 62 S HA 0.595 5.078 4.470 0.021 0.000 0.280 62 S C -1.007 173.599 174.600 0.010 0.000 1.109 62 S CA -0.703 57.493 58.200 -0.007 0.000 0.905 62 S CB 1.323 64.539 63.200 0.026 0.000 1.081 62 S HN 0.667 nan 8.310 nan 0.000 0.477 63 L N 2.850 124.083 121.223 0.017 0.000 2.426 63 L HA 0.574 4.927 4.340 0.021 0.000 0.271 63 L C -0.585 176.329 176.870 0.073 0.000 1.169 63 L CA 0.681 55.542 54.840 0.034 0.000 0.836 63 L CB 0.824 42.894 42.059 0.020 0.000 1.112 63 L HN 0.458 nan 8.230 nan 0.000 0.465 64 V N 3.561 123.547 119.914 0.119 0.000 3.048 64 V HA 0.519 4.652 4.120 0.021 0.000 0.303 64 V C -1.105 175.128 176.094 0.232 0.000 1.214 64 V CA -0.711 61.688 62.300 0.165 0.000 0.984 64 V CB 2.242 34.188 31.823 0.205 0.000 1.054 64 V HN 0.828 nan 8.190 nan 0.000 0.430 65 Q N 4.892 124.814 119.800 0.203 0.000 2.380 65 Q HA 0.508 4.860 4.340 0.021 0.000 0.245 65 Q C -2.880 173.220 176.000 0.167 0.000 0.893 65 Q CA -1.054 54.885 55.803 0.227 0.000 0.922 65 Q CB 2.754 31.582 28.738 0.150 0.000 1.432 65 Q HN 0.598 nan 8.270 nan 0.000 0.434 66 P HA 0.159 nan 4.420 nan 0.000 0.275 66 P C -0.552 176.807 177.300 0.100 0.000 1.266 66 P CA -0.467 62.694 63.100 0.102 0.000 0.793 66 P CB 0.708 32.457 31.700 0.082 0.000 1.074 67 V N 1.876 121.833 119.914 0.072 0.000 2.427 67 V HA 0.010 4.143 4.120 0.021 0.000 0.268 67 V C -0.070 176.081 176.094 0.095 0.000 1.046 67 V CA -0.247 62.096 62.300 0.071 0.000 0.970 67 V CB -0.426 31.428 31.823 0.052 0.000 1.001 67 V HN 0.525 nan 8.190 nan 0.000 0.476 68 D N 4.674 125.131 120.400 0.094 0.000 2.752 68 D HA 0.216 4.869 4.640 0.021 0.000 0.225 68 D C 1.289 177.656 176.300 0.113 0.000 1.104 68 D CA 1.606 55.669 54.000 0.106 0.000 0.832 68 D CB 0.094 40.940 40.800 0.076 0.000 1.161 68 D HN 0.971 nan 8.370 nan 0.000 0.505 69 G N 1.669 110.564 108.800 0.157 0.000 2.195 69 G HA2 -0.283 3.689 3.960 0.021 0.000 0.246 69 G HA3 -0.283 3.689 3.960 0.021 0.000 0.246 69 G C 0.181 175.249 174.900 0.279 0.000 0.984 69 G CA -0.049 45.153 45.100 0.171 0.000 0.633 69 G HN 0.564 nan 8.290 nan 0.000 0.525 70 E N 1.690 122.036 120.200 0.242 0.000 2.166 70 E HA 0.423 4.785 4.350 0.021 0.000 0.275 70 E C -2.233 174.430 176.600 0.105 0.000 0.941 70 E CA -1.882 54.626 56.400 0.179 0.000 0.784 70 E CB 2.382 32.128 29.700 0.076 0.000 1.115 70 E HN 0.218 nan 8.360 nan 0.000 0.399 71 P HA 0.076 nan 4.420 nan 0.000 0.274 71 P C -0.832 176.300 177.300 -0.281 0.000 1.246 71 P CA -0.267 62.534 63.100 -0.498 0.000 0.795 71 P CB 0.600 31.637 31.700 -1.106 0.000 1.006 72 F N 1.423 121.123 119.950 -0.417 0.000 2.405 72 F HA 0.298 4.825 4.527 0.000 0.000 0.355 72 F C -0.425 175.112 175.800 -0.439 0.000 1.121 72 F CA -0.667 57.048 58.000 -0.474 0.000 1.112 72 F CB 0.812 39.305 39.000 -0.845 0.000 1.126 72 F HN -0.033 nan 8.300 nan 0.000 0.481 73 V N 7.604 127.137 119.914 -0.635 0.000 2.406 73 V HA 0.220 4.353 4.120 0.021 0.000 0.272 73 V C -0.369 175.494 176.094 -0.385 0.000 1.043 73 V CA -0.729 61.291 62.300 -0.467 0.000 0.915 73 V CB 1.005 32.557 31.823 -0.451 0.000 0.988 73 V HN 0.638 nan 8.190 nan 0.000 0.466 74 L N 6.030 127.129 121.223 -0.207 0.000 2.287 74 L HA 0.474 4.827 4.340 0.021 0.000 0.280 74 L C 0.190 176.945 176.870 -0.191 0.000 1.055 74 L CA 0.097 54.907 54.840 -0.051 0.000 0.863 74 L CB -0.053 42.036 42.059 0.050 0.000 1.245 74 L HN 0.616 nan 8.230 nan 0.000 0.432 75 H N 5.124 124.189 119.070 -0.010 0.000 2.629 75 H HA 0.264 4.830 4.556 0.017 0.000 0.357 75 H C -2.186 173.149 175.328 0.012 0.000 1.121 75 H CA -1.512 54.529 56.048 -0.012 0.000 1.406 75 H CB 0.584 30.330 29.762 -0.028 0.000 1.456 75 H HN 0.452 nan 8.280 nan 0.000 0.579 76 P HA -0.040 nan 4.420 nan 0.000 0.265 76 P C 0.988 178.335 177.300 0.080 0.000 1.193 76 P CA 0.894 64.039 63.100 0.075 0.000 0.765 76 P CB 0.508 32.241 31.700 0.055 0.000 0.823 77 G N 1.438 110.278 108.800 0.067 0.000 2.217 77 G HA2 -0.180 3.793 3.960 0.021 0.000 0.246 77 G HA3 -0.180 3.793 3.960 0.021 0.000 0.246 77 G C 0.062 175.010 174.900 0.080 0.000 0.990 77 G CA -0.239 44.896 45.100 0.058 0.000 0.627 77 G HN 0.556 nan 8.290 nan 0.000 0.522 78 E N -0.283 119.983 120.200 0.111 0.000 2.313 78 E HA 0.604 4.967 4.350 0.021 0.000 0.272 78 E C -0.904 175.806 176.600 0.184 0.000 1.038 78 E CA -0.596 55.889 56.400 0.141 0.000 0.863 78 E CB 1.561 31.355 29.700 0.157 0.000 1.060 78 E HN 0.281 nan 8.360 nan 0.000 0.402 79 F N 2.522 122.478 119.950 0.009 0.000 2.493 79 F HA 0.389 4.917 4.527 0.002 0.000 0.329 79 F C -0.831 175.036 175.800 0.111 0.000 1.126 79 F CA -0.870 57.120 58.000 -0.017 0.000 0.937 79 F CB 1.133 40.017 39.000 -0.194 0.000 1.146 79 F HN 0.166 nan 8.300 nan 0.000 0.442 80 V N 5.941 125.601 119.914 -0.424 0.000 2.925 80 V HA 0.644 4.776 4.120 0.021 0.000 0.311 80 V C -1.736 174.138 176.094 -0.367 0.000 1.104 80 V CA -0.966 61.212 62.300 -0.202 0.000 0.954 80 V CB 1.983 33.803 31.823 -0.006 0.000 1.022 80 V HN 0.784 nan 8.190 nan 0.000 0.427 81 L N 4.395 125.527 121.223 -0.151 0.000 2.289 81 L HA 0.901 5.254 4.340 0.021 0.000 0.285 81 L C 0.788 177.569 176.870 -0.148 0.000 1.049 81 L CA 0.229 54.982 54.840 -0.144 0.000 0.804 81 L CB 1.316 43.344 42.059 -0.052 0.000 1.195 81 L HN 1.056 nan 8.230 nan 0.000 0.428 82 G N 1.448 110.125 108.800 -0.206 0.000 3.135 82 G HA2 0.748 4.721 3.960 0.021 0.000 0.278 82 G HA3 0.748 4.721 3.960 0.021 0.000 0.278 82 G C -1.403 173.343 174.900 -0.255 0.000 1.302 82 G CA -0.344 44.523 45.100 -0.389 0.000 0.880 82 G HN 0.489 nan 8.290 nan 0.000 0.574 83 S N -1.049 114.480 115.700 -0.284 0.000 2.550 83 S HA 0.618 5.100 4.470 0.021 0.000 0.270 83 S C -0.188 174.382 174.600 -0.050 0.000 1.145 83 S CA -0.448 57.683 58.200 -0.116 0.000 0.852 83 S CB 1.559 64.691 63.200 -0.113 0.000 1.119 83 S HN 1.181 nan 8.310 nan 0.000 0.465 84 T N 0.107 114.716 114.554 0.092 0.000 2.930 84 T HA 0.258 4.620 4.350 0.021 0.000 0.306 84 T C 1.279 176.114 174.700 0.226 0.000 1.045 84 T CA -0.494 61.708 62.100 0.170 0.000 1.134 84 T CB 0.197 69.254 68.868 0.315 0.000 0.961 84 T HN 0.570 nan 8.240 nan 0.000 0.545 85 L N 0.776 122.087 121.223 0.147 0.000 2.042 85 L HA 0.019 4.372 4.340 0.021 0.000 0.210 85 L C 1.086 178.075 176.870 0.199 0.000 1.076 85 L CA 1.409 56.333 54.840 0.139 0.000 0.749 85 L CB -0.240 41.861 42.059 0.070 0.000 0.893 85 L HN 0.735 nan 8.230 nan 0.000 0.432 86 E N 0.579 120.824 120.200 0.074 0.000 2.398 86 E HA 0.180 4.543 4.350 0.021 0.000 0.263 86 E C -0.597 175.754 176.600 -0.415 0.000 1.046 86 E CA 0.129 56.400 56.400 -0.216 0.000 0.908 86 E CB 0.943 30.361 29.700 -0.469 0.000 0.963 86 E HN 0.210 nan 8.360 nan 0.000 0.431 87 L N 3.657 124.522 121.223 -0.597 0.000 2.282 87 L HA 0.434 4.787 4.340 0.021 0.000 0.288 87 L C -1.291 175.288 176.870 -0.485 0.000 1.033 87 L CA -0.430 54.040 54.840 -0.617 0.000 0.807 87 L CB 0.271 41.999 42.059 -0.551 0.000 1.209 87 L HN 0.451 nan 8.230 nan 0.000 0.423 88 F N 2.161 122.052 119.950 -0.098 0.000 2.450 88 F HA 0.490 5.029 4.527 0.019 0.000 0.332 88 F C 0.246 176.041 175.800 -0.008 0.000 1.093 88 F CA -0.437 57.558 58.000 -0.009 0.000 1.003 88 F CB 2.250 41.290 39.000 0.068 0.000 1.151 88 F HN 0.272 nan 8.300 nan 0.000 0.474 89 T N 4.718 119.370 114.554 0.163 0.000 2.906 89 T HA 0.486 4.849 4.350 0.021 0.000 0.302 89 T C -0.828 173.924 174.700 0.086 0.000 1.002 89 T CA -0.509 61.635 62.100 0.073 0.000 0.988 89 T CB 0.715 69.576 68.868 -0.011 0.000 0.972 89 T HN 0.095 nan 8.240 nan 0.000 0.447 90 L N 6.138 127.419 121.223 0.098 0.000 2.325 90 L HA 0.567 4.920 4.340 0.021 0.000 0.279 90 L C -1.756 175.130 176.870 0.026 0.000 1.054 90 L CA -2.038 52.839 54.840 0.061 0.000 0.804 90 L CB 0.529 42.624 42.059 0.060 0.000 1.200 90 L HN 0.348 nan 8.230 nan 0.000 0.436 91 P HA 0.145 nan 4.420 nan 0.000 0.279 91 P C -0.505 176.796 177.300 0.001 0.000 1.282 91 P CA -0.331 62.769 63.100 -0.000 0.000 0.788 91 P CB 0.714 32.410 31.700 -0.006 0.000 1.139 92 D N -1.017 119.383 120.400 0.000 0.000 2.328 92 D HA -0.054 4.599 4.640 0.021 0.000 0.226 92 D C 0.396 176.698 176.300 0.003 0.000 1.066 92 D CA 0.306 54.308 54.000 0.003 0.000 0.861 92 D CB -1.071 39.732 40.800 0.004 0.000 0.912 92 D HN 0.445 nan 8.370 nan 0.000 0.521 93 N N -0.717 117.982 118.700 -0.001 0.000 2.197 93 N HA 0.158 4.911 4.740 0.021 0.000 0.228 93 N C -0.632 174.875 175.510 -0.004 0.000 1.212 93 N CA -0.460 52.590 53.050 0.001 0.000 0.883 93 N CB 0.535 39.023 38.487 0.000 0.000 1.107 93 N HN -0.096 nan 8.380 nan 0.000 0.519 94 L N 0.878 122.093 121.223 -0.013 0.000 2.401 94 L HA 0.862 5.215 4.340 0.021 0.000 0.266 94 L C -0.750 176.083 176.870 -0.060 0.000 0.991 94 L CA -1.436 53.388 54.840 -0.028 0.000 0.818 94 L CB 1.700 43.742 42.059 -0.029 0.000 1.321 94 L HN 0.228 nan 8.230 nan 0.000 0.413 95 A N 1.340 124.108 122.820 -0.086 0.000 2.354 95 A HA 0.963 5.296 4.320 0.021 0.000 0.321 95 A C -0.260 177.176 177.584 -0.248 0.000 1.125 95 A CA -0.110 51.800 52.037 -0.212 0.000 0.799 95 A CB 1.633 20.530 19.000 -0.171 0.000 1.293 95 A HN 0.762 nan 8.150 nan 0.000 0.452 96 G N 0.110 108.656 108.800 -0.424 0.000 2.482 96 G HA2 0.620 4.593 3.960 0.021 0.000 0.317 96 G HA3 0.620 4.593 3.960 0.021 0.000 0.317 96 G C -0.919 173.771 174.900 -0.351 0.000 1.241 96 G CA -0.661 44.228 45.100 -0.351 0.000 0.967 96 G HN 0.674 nan 8.290 nan 0.000 0.482 97 R N 1.294 121.676 120.500 -0.197 0.000 2.532 97 R HA 0.352 4.705 4.340 0.021 0.000 0.297 97 R C -0.547 175.635 176.300 -0.198 0.000 0.984 97 R CA -0.762 55.275 56.100 -0.105 0.000 0.884 97 R CB 2.374 32.684 30.300 0.018 0.000 1.182 97 R HN 0.359 nan 8.270 nan 0.000 0.442 98 L N 2.726 123.765 121.223 -0.307 0.000 2.395 98 L HA 0.295 4.647 4.340 0.021 0.000 0.269 98 L C 0.263 176.888 176.870 -0.409 0.000 1.133 98 L CA 0.037 54.577 54.840 -0.499 0.000 0.812 98 L CB 0.750 42.247 42.059 -0.936 0.000 1.125 98 L HN 0.433 nan 8.230 nan 0.000 0.452 99 E N 1.144 121.216 120.200 -0.214 0.000 2.367 99 E HA 0.390 4.753 4.350 0.021 0.000 0.273 99 E C -0.363 176.329 176.600 0.153 0.000 0.903 99 E CA -0.595 55.832 56.400 0.045 0.000 0.764 99 E CB 2.082 31.800 29.700 0.031 0.000 1.252 99 E HN 0.653 nan 8.360 nan 0.000 0.446 100 G N 1.115 110.057 108.800 0.237 0.000 2.606 100 G HA2 0.202 4.175 3.960 0.021 0.000 0.252 100 G HA3 0.202 4.175 3.960 0.021 0.000 0.252 100 G C -0.183 174.771 174.900 0.090 0.000 1.206 100 G CA -0.338 44.862 45.100 0.165 0.000 0.861 100 G HN 0.175 nan 8.290 nan 0.000 0.561 101 K N 0.460 120.904 120.400 0.074 0.000 2.172 101 K HA 0.161 4.494 4.320 0.021 0.000 0.276 101 K C 1.513 178.141 176.600 0.047 0.000 1.013 101 K CA -0.024 56.296 56.287 0.055 0.000 0.913 101 K CB 1.675 34.207 32.500 0.053 0.000 1.055 101 K HN 0.527 nan 8.250 nan 0.000 0.461 102 S N 1.881 117.604 115.700 0.039 0.000 2.402 102 S HA -0.189 4.294 4.470 0.021 0.000 0.233 102 S C 1.831 176.450 174.600 0.032 0.000 1.030 102 S CA 2.019 60.239 58.200 0.033 0.000 1.003 102 S CB 0.018 63.234 63.200 0.028 0.000 0.813 102 S HN 0.591 nan 8.310 nan 0.000 0.477 103 S N 0.766 116.487 115.700 0.035 0.000 2.368 103 S HA 0.180 4.662 4.470 0.021 0.000 0.224 103 S C 1.720 176.343 174.600 0.039 0.000 1.029 103 S CA 1.313 59.534 58.200 0.036 0.000 0.988 103 S CB -0.380 62.844 63.200 0.039 0.000 0.838 103 S HN 0.575 nan 8.310 nan 0.000 0.462 104 L N 0.493 121.743 121.223 0.044 0.000 2.313 104 L HA 0.086 4.439 4.340 0.021 0.000 0.214 104 L C 2.606 179.497 176.870 0.035 0.000 1.119 104 L CA 0.771 55.638 54.840 0.045 0.000 0.809 104 L CB -0.846 41.246 42.059 0.054 0.000 0.933 104 L HN 0.378 nan 8.230 nan 0.000 0.449 105 G N 0.468 109.289 108.800 0.034 0.000 2.422 105 G HA2 -0.223 3.750 3.960 0.021 0.000 0.218 105 G HA3 -0.223 3.750 3.960 0.021 0.000 0.218 105 G C 1.699 176.611 174.900 0.020 0.000 1.146 105 G CA 0.274 45.389 45.100 0.025 0.000 0.769 105 G HN 0.329 nan 8.290 nan 0.000 0.547 106 R N -0.289 120.225 120.500 0.022 0.000 2.276 106 R HA 0.239 4.592 4.340 0.021 0.000 0.203 106 R C 1.769 178.080 176.300 0.019 0.000 1.017 106 R CA 0.150 56.261 56.100 0.019 0.000 1.010 106 R CB -0.108 30.204 30.300 0.020 0.000 0.900 106 R HN 0.339 nan 8.270 nan 0.000 0.469 107 L N -0.682 120.554 121.223 0.021 0.000 2.607 107 L HA 0.260 4.613 4.340 0.021 0.000 0.228 107 L C 0.968 177.847 176.870 0.014 0.000 1.123 107 L CA 0.265 55.117 54.840 0.020 0.000 0.890 107 L CB 0.468 42.543 42.059 0.027 0.000 1.103 107 L HN 0.407 nan 8.230 nan 0.000 0.468 108 G N 0.961 109.768 108.800 0.013 0.000 2.141 108 G HA2 -0.256 3.717 3.960 0.021 0.000 0.231 108 G HA3 -0.256 3.717 3.960 0.021 0.000 0.231 108 G C -0.267 174.638 174.900 0.008 0.000 0.984 108 G CA -0.219 44.886 45.100 0.009 0.000 0.660 108 G HN 0.142 nan 8.290 nan 0.000 0.525 109 L N 1.150 122.380 121.223 0.011 0.000 2.276 109 L HA 0.785 5.138 4.340 0.021 0.000 0.286 109 L C 0.191 177.062 176.870 0.001 0.000 1.061 109 L CA -0.706 54.141 54.840 0.012 0.000 0.807 109 L CB 0.920 42.993 42.059 0.023 0.000 1.177 109 L HN 0.143 nan 8.230 nan 0.000 0.429 110 L N 4.538 125.756 121.223 -0.007 0.000 2.309 110 L HA 0.482 4.835 4.340 0.021 0.000 0.282 110 L C 0.942 177.793 176.870 -0.032 0.000 1.036 110 L CA -0.102 54.711 54.840 -0.046 0.000 0.806 110 L CB 1.727 43.763 42.059 -0.040 0.000 1.220 110 L HN 0.821 nan 8.230 nan 0.000 0.429 111 T N -3.471 111.045 114.554 -0.063 0.000 2.985 111 T HA 0.134 4.497 4.350 0.021 0.000 0.254 111 T C 0.348 175.137 174.700 0.148 0.000 1.021 111 T CA 0.089 62.236 62.100 0.078 0.000 0.957 111 T CB 0.021 69.018 68.868 0.215 0.000 1.047 111 T HN 0.706 nan 8.240 nan 0.000 0.511 112 H N -0.516 118.571 119.070 0.028 0.000 2.922 112 H HA 0.508 5.075 4.556 0.020 0.000 0.219 112 H C -0.068 175.294 175.328 0.056 0.000 1.356 112 H CA -0.555 55.514 56.048 0.035 0.000 1.424 112 H CB -0.222 29.545 29.762 0.008 0.000 2.045 112 H HN -0.042 nan 8.280 nan 0.000 0.595 113 S N 1.702 117.410 115.700 0.013 0.000 2.482 113 S HA -0.254 4.229 4.470 0.021 0.000 0.226 113 S C 1.756 176.367 174.600 0.019 0.000 1.048 113 S CA 4.176 62.375 58.200 -0.002 0.000 1.158 113 S CB -0.165 63.073 63.200 0.063 0.000 1.130 113 S HN 1.044 nan 8.310 nan 0.000 0.413 114 T N -2.311 112.273 114.554 0.050 0.000 12.926 114 T HA -0.151 4.212 4.350 0.021 0.000 0.402 114 T C -0.148 174.609 174.700 0.096 0.000 1.566 114 T CA 0.871 63.021 62.100 0.083 0.000 2.562 114 T CB -1.820 67.134 68.868 0.143 0.000 2.622 114 T HN 1.980 nan 8.240 nan 0.000 0.508 115 A N 0.398 123.293 122.820 0.125 0.000 2.246 115 A HA 0.689 5.022 4.320 0.021 0.000 0.302 115 A C 0.311 177.977 177.584 0.136 0.000 0.999 115 A CA 0.309 52.418 52.037 0.120 0.000 0.998 115 A CB 0.189 19.247 19.000 0.097 0.000 1.183 115 A HN 1.975 nan 8.150 nan 0.000 0.351 116 G N 0.494 109.382 108.800 0.147 0.000 3.839 116 G HA2 0.464 4.437 3.960 0.021 0.000 0.286 116 G HA3 0.464 4.437 3.960 0.021 0.000 0.286 116 G C -0.466 174.447 174.900 0.021 0.000 1.005 116 G CA -0.066 45.066 45.100 0.053 0.000 0.824 116 G HN 0.781 nan 8.290 nan 0.000 0.489 117 F N 2.596 122.483 119.950 -0.105 0.000 2.411 117 F HA 0.603 5.142 4.527 0.020 0.000 0.352 117 F C -0.559 175.132 175.800 -0.181 0.000 1.123 117 F CA -1.914 56.011 58.000 -0.124 0.000 1.044 117 F CB 1.054 40.012 39.000 -0.070 0.000 1.135 117 F HN -0.163 nan 8.300 nan 0.000 0.461 118 I N 5.265 125.353 120.570 -0.804 0.000 2.330 118 I HA 0.225 4.408 4.170 0.021 0.000 0.289 118 I C -0.193 175.501 176.117 -0.705 0.000 1.001 118 I CA -0.908 59.955 61.300 -0.728 0.000 1.193 118 I CB 0.523 38.100 38.000 -0.706 0.000 1.345 118 I HN 0.427 nan 8.210 nan 0.000 0.461 119 D N 8.094 128.256 120.400 -0.396 0.000 2.449 119 D HA 0.130 4.783 4.640 0.021 0.000 0.236 119 D C -2.204 174.041 176.300 -0.091 0.000 1.149 119 D CA -0.802 53.089 54.000 -0.181 0.000 0.878 119 D CB 0.403 41.209 40.800 0.009 0.000 1.198 119 D HN 0.242 nan 8.370 nan 0.000 0.446 120 P HA 0.128 nan 4.420 nan 0.000 0.265 120 P C 0.857 178.178 177.300 0.034 0.000 1.193 120 P CA 0.467 63.559 63.100 -0.012 0.000 0.765 120 P CB 0.633 32.331 31.700 -0.003 0.000 0.823 121 G N 1.907 110.733 108.800 0.045 0.000 2.195 121 G HA2 -0.275 3.698 3.960 0.021 0.000 0.246 121 G HA3 -0.275 3.698 3.960 0.021 0.000 0.246 121 G C 0.087 175.020 174.900 0.054 0.000 0.984 121 G CA -0.495 44.627 45.100 0.037 0.000 0.633 121 G HN 0.530 nan 8.290 nan 0.000 0.525 122 F N 2.331 122.254 119.950 -0.046 0.000 2.563 122 F HA 0.513 5.051 4.527 0.018 0.000 0.363 122 F C 0.631 176.421 175.800 -0.017 0.000 1.123 122 F CA 0.845 58.822 58.000 -0.039 0.000 1.307 122 F CB 1.207 40.166 39.000 -0.069 0.000 1.115 122 F HN 0.343 nan 8.300 nan 0.000 0.592 123 S N 4.176 119.330 115.700 -0.911 0.000 2.668 123 S HA 0.762 5.245 4.470 0.021 0.000 0.277 123 S C -0.575 173.552 174.600 -0.787 0.000 1.170 123 S CA 0.261 58.118 58.200 -0.572 0.000 0.994 123 S CB 0.649 63.678 63.200 -0.285 0.000 1.051 123 S HN 1.540 nan 8.310 nan 0.000 0.484 124 G N 3.096 111.662 108.800 -0.389 0.000 2.343 124 G HA2 0.203 4.176 3.960 0.021 0.000 0.289 124 G HA3 0.203 4.176 3.960 0.021 0.000 0.289 124 G C -1.844 173.121 174.900 0.108 0.000 1.295 124 G CA -0.944 44.062 45.100 -0.155 0.000 0.869 124 G HN 0.747 nan 8.290 nan 0.000 0.522 125 H N -0.165 119.007 119.070 0.170 0.000 2.610 125 H HA 0.359 4.930 4.556 0.024 0.000 0.336 125 H C 0.353 175.846 175.328 0.276 0.000 1.087 125 H CA 0.293 56.467 56.048 0.210 0.000 1.405 125 H CB 1.330 31.146 29.762 0.089 0.000 1.460 125 H HN 0.269 nan 8.280 nan 0.000 0.538 126 I N 3.084 123.865 120.570 0.351 0.000 2.471 126 I HA -0.038 4.144 4.170 0.021 0.000 0.286 126 I C 0.667 176.836 176.117 0.088 0.000 1.079 126 I CA -0.092 61.295 61.300 0.145 0.000 1.398 126 I CB 0.754 38.719 38.000 -0.058 0.000 1.403 126 I HN 0.472 nan 8.210 nan 0.000 0.530 127 T N 7.664 122.251 114.554 0.054 0.000 2.901 127 T HA 0.360 4.723 4.350 0.021 0.000 0.301 127 T C -0.036 174.666 174.700 0.005 0.000 1.012 127 T CA -0.279 61.838 62.100 0.029 0.000 1.135 127 T CB 0.325 69.221 68.868 0.046 0.000 0.936 127 T HN 0.281 nan 8.240 nan 0.000 0.539 128 L N 3.071 124.283 121.223 -0.017 0.000 2.322 128 L HA 0.478 4.831 4.340 0.021 0.000 0.281 128 L C 0.081 176.932 176.870 -0.032 0.000 1.014 128 L CA -0.890 53.948 54.840 -0.004 0.000 0.815 128 L CB 1.519 43.564 42.059 -0.023 0.000 1.247 128 L HN 0.593 nan 8.230 nan 0.000 0.421 129 E N 4.117 124.323 120.200 0.010 0.000 2.073 129 E HA 0.448 4.810 4.350 0.021 0.000 0.269 129 E C -1.028 175.517 176.600 -0.091 0.000 0.917 129 E CA -0.132 56.227 56.400 -0.069 0.000 0.757 129 E CB 1.270 31.054 29.700 0.140 0.000 1.111 129 E HN 0.374 nan 8.360 nan 0.000 0.410 130 L N 2.337 123.434 121.223 -0.210 0.000 2.292 130 L HA 0.565 4.918 4.340 0.021 0.000 0.284 130 L C -0.106 176.734 176.870 -0.051 0.000 1.065 130 L CA -0.437 54.349 54.840 -0.091 0.000 0.806 130 L CB 1.211 43.237 42.059 -0.055 0.000 1.175 130 L HN 0.482 nan 8.230 nan 0.000 0.431 131 S N 1.907 117.621 115.700 0.023 0.000 2.579 131 S HA 0.423 4.905 4.470 0.021 0.000 0.272 131 S C -1.143 173.482 174.600 0.040 0.000 1.141 131 S CA -0.835 57.406 58.200 0.067 0.000 0.843 131 S CB 2.178 65.447 63.200 0.115 0.000 1.122 131 S HN 0.595 nan 8.310 nan 0.000 0.468 132 N N 1.567 120.293 118.700 0.044 0.000 2.531 132 N HA 0.302 5.055 4.740 0.021 0.000 0.268 132 N C -0.008 175.519 175.510 0.027 0.000 1.023 132 N CA -0.681 52.384 53.050 0.026 0.000 0.896 132 N CB 1.397 39.894 38.487 0.015 0.000 1.233 132 N HN 0.499 nan 8.380 nan 0.000 0.512 133 V N 1.250 121.175 119.914 0.018 0.000 3.514 133 V HA 0.586 4.719 4.120 0.021 0.000 0.301 133 V C 0.966 177.068 176.094 0.012 0.000 1.346 133 V CA 0.023 62.332 62.300 0.015 0.000 1.156 133 V CB -0.699 31.129 31.823 0.008 0.000 1.029 133 V HN 0.548 nan 8.190 nan 0.000 0.428 134 A N 1.428 124.255 122.820 0.012 0.000 2.275 134 A HA 0.503 4.836 4.320 0.021 0.000 0.282 134 A C 0.673 178.266 177.584 0.014 0.000 1.275 134 A CA 0.067 52.111 52.037 0.011 0.000 0.842 134 A CB 0.014 19.019 19.000 0.008 0.000 1.280 134 A HN 0.483 nan 8.150 nan 0.000 0.508 135 N N -1.945 116.763 118.700 0.014 0.000 2.238 135 N HA 0.403 5.156 4.740 0.021 0.000 0.222 135 N C -1.300 174.222 175.510 0.021 0.000 1.133 135 N CA 0.092 53.153 53.050 0.018 0.000 0.854 135 N CB 0.197 38.692 38.487 0.014 0.000 1.041 135 N HN 0.411 nan 8.380 nan 0.000 0.510 136 L N -0.421 120.812 121.223 0.017 0.000 2.393 136 L HA 0.566 4.919 4.340 0.021 0.000 0.260 136 L C -2.444 174.421 176.870 -0.007 0.000 1.002 136 L CA -2.146 52.703 54.840 0.015 0.000 0.818 136 L CB 1.607 43.670 42.059 0.006 0.000 1.369 136 L HN -0.213 nan 8.230 nan 0.000 0.412 137 P HA 0.232 nan 4.420 nan 0.000 0.268 137 P C -1.048 176.154 177.300 -0.163 0.000 1.208 137 P CA 0.190 63.178 63.100 -0.188 0.000 0.777 137 P CB 0.412 31.935 31.700 -0.296 0.000 0.875 138 I N 1.033 121.484 120.570 -0.199 0.000 2.433 138 I HA 0.252 4.435 4.170 0.021 0.000 0.292 138 I C 0.415 176.404 176.117 -0.213 0.000 1.001 138 I CA -0.755 60.459 61.300 -0.143 0.000 1.119 138 I CB 1.916 39.870 38.000 -0.077 0.000 1.289 138 I HN 0.258 nan 8.210 nan 0.000 0.438 139 T N 5.389 119.798 114.554 -0.241 0.000 2.729 139 T HA 0.523 4.886 4.350 0.021 0.000 0.296 139 T C -0.351 174.021 174.700 -0.546 0.000 0.928 139 T CA -0.604 61.228 62.100 -0.446 0.000 1.045 139 T CB 0.286 68.817 68.868 -0.562 0.000 0.902 139 T HN 0.324 nan 8.240 nan 0.000 0.500 140 L N 4.086 125.048 121.223 -0.434 0.000 2.275 140 L HA 0.475 4.827 4.340 0.021 0.000 0.288 140 L C -0.620 176.075 176.870 -0.291 0.000 1.046 140 L CA -0.994 53.700 54.840 -0.244 0.000 0.805 140 L CB 0.942 43.005 42.059 0.006 0.000 1.193 140 L HN 0.734 nan 8.230 nan 0.000 0.426 141 W N 4.384 125.750 121.300 0.110 0.000 2.329 141 W HA 0.393 5.069 4.660 0.027 0.000 0.312 141 W C -2.085 174.506 176.519 0.120 0.000 1.054 141 W CA -2.079 55.327 57.345 0.103 0.000 1.245 141 W CB 0.781 30.280 29.460 0.065 0.000 1.255 141 W HN 0.247 nan 8.180 nan 0.000 0.436 142 P HA 0.046 nan 4.420 nan 0.000 0.264 142 P C 0.975 178.392 177.300 0.194 0.000 1.183 142 P CA 1.585 64.834 63.100 0.248 0.000 0.763 142 P CB 0.738 32.576 31.700 0.230 0.000 0.807 143 G N 1.912 110.791 108.800 0.132 0.000 2.254 143 G HA2 -0.247 3.726 3.960 0.021 0.000 0.225 143 G HA3 -0.247 3.726 3.960 0.021 0.000 0.225 143 G C 0.242 175.199 174.900 0.095 0.000 1.003 143 G CA 0.209 45.366 45.100 0.095 0.000 0.622 143 G HN 0.694 nan 8.290 nan 0.000 0.507 144 M N 0.916 120.599 119.600 0.139 0.000 2.245 144 M HA 0.599 5.092 4.480 0.021 0.000 0.330 144 M C 0.207 176.567 176.300 0.100 0.000 1.098 144 M CA 0.056 55.435 55.300 0.131 0.000 1.172 144 M CB 0.268 32.991 32.600 0.205 0.000 1.467 144 M HN 0.064 nan 8.290 nan 0.000 0.454 145 K N 2.340 122.790 120.400 0.082 0.000 2.447 145 K HA 0.106 4.439 4.320 0.021 0.000 0.281 145 K C 0.128 176.778 176.600 0.082 0.000 1.031 145 K CA -0.019 56.311 56.287 0.072 0.000 1.019 145 K CB 0.577 33.112 32.500 0.058 0.000 0.918 145 K HN 0.653 nan 8.250 nan 0.000 0.476 146 I N 1.166 121.783 120.570 0.078 0.000 4.323 146 I HA 0.222 4.405 4.170 0.021 0.000 0.328 146 I C 0.468 176.631 176.117 0.076 0.000 1.310 146 I CA 0.361 61.708 61.300 0.079 0.000 1.186 146 I CB 0.927 38.970 38.000 0.072 0.000 1.130 146 I HN 0.757 nan 8.210 nan 0.000 0.411 147 G N 0.262 109.102 108.800 0.067 0.000 2.341 147 G HA2 0.430 4.403 3.960 0.021 0.000 0.299 147 G HA3 0.430 4.403 3.960 0.021 0.000 0.299 147 G C -1.892 173.028 174.900 0.034 0.000 1.274 147 G CA -0.397 44.738 45.100 0.058 0.000 0.853 147 G HN 0.237 nan 8.290 nan 0.000 0.493 148 Q N -1.336 118.466 119.800 0.003 0.000 2.456 148 Q HA 0.795 5.147 4.340 0.021 0.000 0.283 148 Q C -1.972 173.981 176.000 -0.078 0.000 1.084 148 Q CA -1.053 54.743 55.803 -0.011 0.000 0.801 148 Q CB 2.813 31.558 28.738 0.011 0.000 1.434 148 Q HN 0.825 nan 8.270 nan 0.000 0.419 149 L N 1.099 122.274 121.223 -0.080 0.000 2.356 149 L HA 0.584 4.937 4.340 0.021 0.000 0.277 149 L C -1.566 175.244 176.870 -0.101 0.000 0.996 149 L CA -0.335 54.410 54.840 -0.159 0.000 0.822 149 L CB 1.776 43.677 42.059 -0.263 0.000 1.256 149 L HN 0.950 nan 8.230 nan 0.000 0.413 150 C N 5.667 124.903 119.300 -0.108 0.000 2.376 150 C HA 0.715 5.187 4.460 0.021 0.000 0.335 150 C C -0.025 174.918 174.990 -0.079 0.000 1.229 150 C CA -0.891 58.089 59.018 -0.063 0.000 1.867 150 C CB 1.206 28.924 27.740 -0.037 0.000 2.319 150 C HN 0.693 nan 8.230 nan 0.000 0.515 151 M N 3.532 123.102 119.600 -0.049 0.000 2.205 151 M HA 0.510 5.003 4.480 0.021 0.000 0.344 151 M C -0.879 175.406 176.300 -0.025 0.000 1.085 151 M CA -0.452 54.817 55.300 -0.052 0.000 1.001 151 M CB 1.069 33.645 32.600 -0.039 0.000 1.626 151 M HN 0.436 nan 8.290 nan 0.000 0.442 152 L N 3.379 124.588 121.223 -0.022 0.000 2.322 152 L HA 0.484 4.837 4.340 0.021 0.000 0.281 152 L C 0.510 177.384 176.870 0.007 0.000 1.014 152 L CA -0.325 54.519 54.840 0.008 0.000 0.815 152 L CB 1.407 43.493 42.059 0.045 0.000 1.247 152 L HN 0.540 nan 8.230 nan 0.000 0.421 153 R N 3.257 123.763 120.500 0.010 0.000 2.537 153 R HA 0.341 4.694 4.340 0.021 0.000 0.280 153 R C -0.616 175.695 176.300 0.019 0.000 1.058 153 R CA -0.295 55.810 56.100 0.009 0.000 1.057 153 R CB 0.469 30.774 30.300 0.008 0.000 0.973 153 R HN 0.519 nan 8.270 nan 0.000 0.438 154 L N 1.622 122.856 121.223 0.018 0.000 2.439 154 L HA 0.114 4.467 4.340 0.021 0.000 0.261 154 L C 1.975 178.856 176.870 0.018 0.000 1.153 154 L CA -0.227 54.628 54.840 0.025 0.000 0.808 154 L CB 1.105 43.179 42.059 0.025 0.000 1.126 154 L HN 0.773 nan 8.230 nan 0.000 0.460 155 T N -2.823 111.742 114.554 0.019 0.000 2.962 155 T HA -0.021 4.342 4.350 0.021 0.000 0.270 155 T C 0.532 175.239 174.700 0.011 0.000 1.088 155 T CA 0.656 62.765 62.100 0.014 0.000 1.127 155 T CB -0.217 68.659 68.868 0.013 0.000 0.883 155 T HN 0.685 nan 8.240 nan 0.000 0.493 156 S N -0.575 115.133 115.700 0.013 0.000 2.586 156 S HA 0.520 5.003 4.470 0.021 0.000 0.277 156 S C -3.458 171.149 174.600 0.011 0.000 1.131 156 S CA -1.766 56.440 58.200 0.010 0.000 0.848 156 S CB 0.650 63.856 63.200 0.009 0.000 1.091 156 S HN -0.015 nan 8.310 nan 0.000 0.453 157 P HA 0.196 nan 4.420 nan 0.000 0.264 157 P C 0.035 177.342 177.300 0.011 0.000 1.179 157 P CA 0.248 63.352 63.100 0.008 0.000 0.763 157 P CB 0.337 32.040 31.700 0.005 0.000 0.806 158 S N 0.000 115.708 115.700 0.013 0.000 2.498 158 S HA 0.000 4.483 4.470 0.021 0.000 0.327 158 S CA 0.000 58.210 58.200 0.017 0.000 1.107 158 S CB 0.000 63.214 63.200 0.022 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517