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 1dyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPPQFTRAQW FAIQHISLNP PRcTIAMRAI NNYRWRcKNQ NTFLRTTFAN DATA SEQUENCE VVNVcGNQSI RcPHNRTLNN cHRSRFRVPL LHcDLINPGA QNISNcRYAD DATA SEQUENCE RPGRRFYVVA cDNRDPRDSP RYPVVPVHLD TTI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.054 176.300 -0.410 0.000 0.893 1 R CA 0.000 55.878 56.100 -0.370 0.000 0.921 1 R CB 0.000 30.125 30.300 -0.291 0.000 0.687 2 P HA 0.183 nan 4.420 nan 0.000 0.267 2 P C -2.022 175.071 177.300 -0.344 0.000 1.205 2 P CA -1.256 61.579 63.100 -0.441 0.000 0.765 2 P CB 0.576 31.950 31.700 -0.543 0.000 0.828 3 P HA -0.189 nan 4.420 nan 0.000 0.225 3 P C 1.019 178.189 177.300 -0.217 0.000 1.148 3 P CA 1.216 64.213 63.100 -0.172 0.000 0.779 3 P CB 0.038 31.672 31.700 -0.110 0.000 0.780 4 Q N -1.371 118.194 119.800 -0.393 0.000 2.436 4 Q HA -0.018 4.322 4.340 -0.000 0.000 0.209 4 Q C -0.145 175.568 176.000 -0.477 0.000 0.965 4 Q CA 0.518 56.038 55.803 -0.472 0.000 0.910 4 Q CB -0.384 27.959 28.738 -0.658 0.000 0.980 4 Q HN 0.137 nan 8.270 nan 0.000 0.491 5 F N 1.945 121.810 119.950 -0.142 0.000 2.480 5 F HA 0.325 4.852 4.527 -0.000 0.000 0.329 5 F C 0.753 176.544 175.800 -0.015 0.000 1.091 5 F CA -1.201 56.753 58.000 -0.076 0.000 0.972 5 F CB 1.499 40.458 39.000 -0.068 0.000 1.150 5 F HN -0.070 nan 8.300 nan 0.000 0.467 6 T N -1.082 113.621 114.554 0.248 0.000 2.754 6 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 6 T C 1.363 176.207 174.700 0.240 0.000 0.997 6 T CA -0.591 61.617 62.100 0.180 0.000 0.982 6 T CB 0.770 69.727 68.868 0.147 0.000 1.027 6 T HN 0.627 nan 8.240 nan 0.000 0.529 7 R N 0.244 120.874 120.500 0.217 0.000 2.091 7 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 7 R C 2.765 179.256 176.300 0.318 0.000 1.136 7 R CA 1.349 57.617 56.100 0.279 0.000 0.959 7 R CB -0.930 29.503 30.300 0.222 0.000 0.856 7 R HN 0.813 nan 8.270 nan 0.000 0.437 8 A N 1.004 123.977 122.820 0.256 0.000 1.930 8 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 8 A C 2.021 179.769 177.584 0.274 0.000 1.175 8 A CA 1.096 53.312 52.037 0.299 0.000 0.627 8 A CB -0.275 18.906 19.000 0.301 0.000 0.815 8 A HN 0.323 nan 8.150 nan 0.000 0.443 9 Q N -1.639 118.260 119.800 0.164 0.000 2.079 9 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 9 Q C 2.041 178.025 176.000 -0.026 0.000 0.974 9 Q CA 1.382 57.200 55.803 0.026 0.000 0.840 9 Q CB -0.248 28.541 28.738 0.084 0.000 0.898 9 Q HN 0.914 nan 8.270 nan 0.000 0.430 10 W N 0.286 121.505 121.300 -0.135 0.000 2.388 10 W HA -0.201 4.459 4.660 -0.000 0.000 0.294 10 W C 1.731 178.181 176.519 -0.114 0.000 1.212 10 W CA 0.590 57.801 57.345 -0.224 0.000 1.271 10 W CB -0.089 29.355 29.460 -0.027 0.000 1.126 10 W HN 0.153 nan 8.180 nan 0.000 0.535 11 F N 1.872 121.797 119.950 -0.042 0.000 2.126 11 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 11 F C 2.356 178.077 175.800 -0.131 0.000 1.096 11 F CA 2.923 60.891 58.000 -0.053 0.000 1.255 11 F CB -0.826 38.256 39.000 0.136 0.000 0.997 11 F HN -0.136 nan 8.300 nan 0.000 0.479 12 A N 0.637 123.532 122.820 0.124 0.000 1.933 12 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 12 A C 2.295 179.738 177.584 -0.235 0.000 1.175 12 A CA 1.885 53.939 52.037 0.028 0.000 0.628 12 A CB -1.174 17.862 19.000 0.059 0.000 0.814 12 A HN 0.523 nan 8.150 nan 0.000 0.444 13 I N -0.812 119.528 120.570 -0.383 0.000 2.252 13 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 13 I C 2.776 178.565 176.117 -0.548 0.000 1.102 13 I CA 1.405 62.447 61.300 -0.430 0.000 1.385 13 I CB -0.359 37.315 38.000 -0.545 0.000 1.064 13 I HN 0.436 nan 8.210 nan 0.000 0.414 14 Q N -0.380 118.845 119.800 -0.959 0.000 2.083 14 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 14 Q C 1.511 176.802 176.000 -1.182 0.000 0.969 14 Q CA 1.041 56.103 55.803 -1.235 0.000 0.838 14 Q CB 0.161 27.807 28.738 -1.820 0.000 0.900 14 Q HN 0.582 nan 8.270 nan 0.000 0.436 15 H N -1.724 116.918 119.070 -0.714 0.000 2.755 15 H HA 0.339 4.895 4.556 -0.000 0.000 0.273 15 H C -0.163 174.951 175.328 -0.358 0.000 1.055 15 H CA 0.135 55.776 56.048 -0.678 0.000 1.191 15 H CB 1.020 30.073 29.762 -1.180 0.000 1.536 15 H HN 0.078 nan 8.280 nan 0.000 0.529 16 I N 0.923 121.430 120.570 -0.105 0.000 2.439 16 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 16 I C -0.422 175.715 176.117 0.033 0.000 1.021 16 I CA -0.426 60.876 61.300 0.002 0.000 1.091 16 I CB 2.047 40.083 38.000 0.059 0.000 1.242 16 I HN -0.128 nan 8.210 nan 0.000 0.439 17 S N 5.537 121.250 115.700 0.023 0.000 2.652 17 S HA 0.312 4.781 4.470 -0.000 0.000 0.273 17 S C 0.078 174.632 174.600 -0.077 0.000 1.172 17 S CA -0.472 57.681 58.200 -0.078 0.000 1.009 17 S CB 1.186 64.221 63.200 -0.275 0.000 1.094 17 S HN 0.557 nan 8.310 nan 0.000 0.471 18 L N 4.726 125.911 121.223 -0.064 0.000 2.109 18 L HA 0.371 4.711 4.340 -0.000 0.000 0.207 18 L C 0.274 177.103 176.870 -0.068 0.000 1.086 18 L CA 1.894 56.706 54.840 -0.048 0.000 0.760 18 L CB -0.431 41.610 42.059 -0.031 0.000 0.910 18 L HN 0.745 nan 8.230 nan 0.000 0.437 19 N N -0.340 118.300 118.700 -0.101 0.000 2.711 19 N HA 0.232 4.971 4.740 -0.000 0.000 0.263 19 N C -2.577 172.835 175.510 -0.164 0.000 1.667 19 N CA -0.807 52.179 53.050 -0.107 0.000 0.785 19 N CB 0.779 39.219 38.487 -0.078 0.000 1.231 19 N HN 0.105 nan 8.380 nan 0.000 0.503 20 P HA 0.255 nan 4.420 nan 0.000 0.275 20 P C -2.385 174.764 177.300 -0.252 0.000 1.228 20 P CA -0.725 62.156 63.100 -0.365 0.000 0.786 20 P CB 0.848 32.162 31.700 -0.644 0.000 0.927 21 P HA 0.182 nan 4.420 nan 0.000 0.297 21 P C -0.066 177.152 177.300 -0.137 0.000 1.303 21 P CA -0.544 62.467 63.100 -0.149 0.000 0.753 21 P CB 0.521 32.145 31.700 -0.127 0.000 1.281 22 R N -0.860 119.591 120.500 -0.080 0.000 2.756 22 R HA 0.059 4.399 4.340 -0.000 0.000 0.264 22 R C 0.882 177.148 176.300 -0.056 0.000 1.026 22 R CA -0.225 55.846 56.100 -0.048 0.000 1.121 22 R CB -0.870 29.421 30.300 -0.016 0.000 0.999 22 R HN 0.331 nan 8.270 nan 0.000 0.449 23 c N 1.679 120.266 118.600 -0.021 0.000 2.385 23 c HA -0.160 4.410 4.570 -0.000 0.000 0.275 23 c C 2.554 176.620 174.090 -0.040 0.000 1.207 23 c CA 1.681 57.993 56.329 -0.029 0.000 1.760 23 c CB -1.089 41.441 42.510 0.034 0.000 2.051 23 c HN 0.965 nan 8.230 nan 0.000 0.467 24 T N 0.837 115.437 114.554 0.077 0.000 2.803 24 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 24 T C 1.534 176.265 174.700 0.052 0.000 1.052 24 T CA 1.413 63.600 62.100 0.144 0.000 1.136 24 T CB -0.223 68.729 68.868 0.140 0.000 0.864 24 T HN 0.538 nan 8.240 nan 0.000 0.467 25 I N 0.705 121.271 120.570 -0.007 0.000 2.429 25 I HA 0.027 4.197 4.170 -0.000 0.000 0.247 25 I C 2.904 178.975 176.117 -0.076 0.000 1.099 25 I CA 0.694 61.974 61.300 -0.035 0.000 1.422 25 I CB -0.444 37.528 38.000 -0.046 0.000 1.112 25 I HN 0.136 nan 8.210 nan 0.000 0.430 26 A N 1.024 123.765 122.820 -0.132 0.000 1.908 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 26 A C 2.278 179.817 177.584 -0.076 0.000 1.181 26 A CA 1.491 53.397 52.037 -0.218 0.000 0.627 26 A CB -0.473 18.251 19.000 -0.460 0.000 0.818 26 A HN 0.297 nan 8.150 nan 0.000 0.445 27 M N -0.413 119.131 119.600 -0.093 0.000 2.446 27 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 27 M C 1.900 178.172 176.300 -0.047 0.000 1.066 27 M CA 1.032 56.242 55.300 -0.149 0.000 1.087 27 M CB -1.136 31.059 32.600 -0.675 0.000 1.406 27 M HN 0.445 nan 8.290 nan 0.000 0.459 28 R N -0.064 120.424 120.500 -0.019 0.000 2.148 28 R HA -0.010 4.330 4.340 -0.000 0.000 0.227 28 R C 2.173 178.480 176.300 0.012 0.000 1.103 28 R CA 1.227 57.330 56.100 0.005 0.000 0.983 28 R CB -0.481 29.815 30.300 -0.006 0.000 0.874 28 R HN 0.356 nan 8.270 nan 0.000 0.451 29 A N 0.769 123.602 122.820 0.023 0.000 2.121 29 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 29 A C 1.937 179.635 177.584 0.191 0.000 1.154 29 A CA 1.020 53.101 52.037 0.074 0.000 0.679 29 A CB -0.221 18.804 19.000 0.042 0.000 0.795 29 A HN 0.185 nan 8.150 nan 0.000 0.458 30 I N -1.108 119.542 120.570 0.132 0.000 2.685 30 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 30 I C 1.675 177.986 176.117 0.322 0.000 1.102 30 I CA 0.369 61.775 61.300 0.176 0.000 1.442 30 I CB -0.269 37.678 38.000 -0.087 0.000 1.194 30 I HN 0.158 nan 8.210 nan 0.000 0.448 31 N N 1.446 120.244 118.700 0.163 0.000 2.381 31 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 31 N C 1.357 176.905 175.510 0.064 0.000 1.025 31 N CA 0.907 54.043 53.050 0.144 0.000 0.888 31 N CB -0.509 38.052 38.487 0.124 0.000 0.965 31 N HN 0.295 nan 8.380 nan 0.000 0.438 32 N N 0.190 118.880 118.700 -0.017 0.000 2.364 32 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 32 N C 0.662 175.986 175.510 -0.311 0.000 1.022 32 N CA 0.682 53.610 53.050 -0.202 0.000 0.883 32 N CB -0.226 38.075 38.487 -0.310 0.000 0.965 32 N HN 0.416 nan 8.380 nan 0.000 0.438 33 Y N -0.039 120.287 120.300 0.044 0.000 2.466 33 Y HA 0.258 4.808 4.550 -0.000 0.000 0.272 33 Y C 0.665 176.478 175.900 -0.144 0.000 1.169 33 Y CA -0.050 58.036 58.100 -0.023 0.000 1.285 33 Y CB 0.317 38.858 38.460 0.135 0.000 1.078 33 Y HN -0.162 nan 8.280 nan 0.000 0.523 34 R N -2.440 118.060 120.500 -0.000 0.000 2.923 34 R HA 0.238 4.578 4.340 -0.000 0.000 0.252 34 R C -0.298 175.886 176.300 -0.194 0.000 1.130 34 R CA -0.674 55.400 56.100 -0.044 0.000 1.043 34 R CB 0.633 31.022 30.300 0.148 0.000 1.205 34 R HN 0.178 nan 8.270 nan 0.000 0.495 35 W N -0.099 121.245 121.300 0.073 0.000 2.704 35 W HA 0.206 4.866 4.660 -0.000 0.000 0.266 35 W C 0.428 176.980 176.519 0.056 0.000 1.266 35 W CA 0.123 57.498 57.345 0.051 0.000 1.377 35 W CB 0.620 30.101 29.460 0.036 0.000 1.082 35 W HN -0.006 nan 8.180 nan 0.000 0.608 36 R N -0.431 120.227 120.500 0.262 0.000 2.795 36 R HA 0.303 4.643 4.340 -0.000 0.000 0.275 36 R C -0.957 175.440 176.300 0.162 0.000 0.981 36 R CA -0.966 55.246 56.100 0.187 0.000 0.917 36 R CB 0.734 31.135 30.300 0.167 0.000 1.202 36 R HN -0.258 nan 8.270 nan 0.000 0.469 37 c N 2.067 120.751 118.600 0.141 0.000 2.633 37 c HA 0.065 4.635 4.570 -0.000 0.000 0.415 37 c C 1.104 175.304 174.090 0.184 0.000 1.393 37 c CA -0.330 56.101 56.329 0.171 0.000 1.700 37 c CB -0.896 41.683 42.510 0.116 0.000 2.541 37 c HN 0.532 nan 8.230 nan 0.000 0.603 38 K N 3.163 123.698 120.400 0.225 0.000 2.451 38 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 38 K C 0.947 177.681 176.600 0.223 0.000 1.020 38 K CA 0.401 56.799 56.287 0.185 0.000 1.008 38 K CB 0.352 32.919 32.500 0.110 0.000 0.917 38 K HN 0.580 nan 8.250 nan 0.000 0.478 39 N N 1.842 120.632 118.700 0.151 0.000 2.216 39 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 39 N C -0.600 175.008 175.510 0.163 0.000 1.017 39 N CA 0.939 54.063 53.050 0.123 0.000 0.861 39 N CB 0.039 38.576 38.487 0.084 0.000 0.986 39 N HN 0.678 nan 8.380 nan 0.000 0.428 40 Q N -1.024 118.863 119.800 0.145 0.000 2.416 40 Q HA 0.631 4.971 4.340 -0.000 0.000 0.281 40 Q C -1.626 174.371 176.000 -0.004 0.000 1.067 40 Q CA -1.011 54.854 55.803 0.103 0.000 0.809 40 Q CB 1.680 30.553 28.738 0.225 0.000 1.418 40 Q HN 0.017 nan 8.270 nan 0.000 0.411 41 N N -0.465 118.102 118.700 -0.221 0.000 2.516 41 N HA 0.496 5.236 4.740 -0.000 0.000 0.268 41 N C -1.829 173.459 175.510 -0.370 0.000 1.096 41 N CA -0.220 52.655 53.050 -0.292 0.000 0.954 41 N CB 2.412 40.581 38.487 -0.530 0.000 1.676 41 N HN 0.707 nan 8.380 nan 0.000 0.490 42 T N 2.899 117.370 114.554 -0.137 0.000 2.779 42 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 42 T C -0.952 173.625 174.700 -0.204 0.000 0.987 42 T CA -0.116 61.966 62.100 -0.031 0.000 0.966 42 T CB 0.069 68.992 68.868 0.092 0.000 0.933 42 T HN 0.255 nan 8.240 nan 0.000 0.442 43 F N 3.269 123.191 119.950 -0.047 0.000 2.391 43 F HA 0.434 4.961 4.527 -0.000 0.000 0.359 43 F C 0.298 176.044 175.800 -0.090 0.000 1.122 43 F CA -1.054 56.885 58.000 -0.102 0.000 1.120 43 F CB 0.566 39.490 39.000 -0.126 0.000 1.142 43 F HN 0.255 nan 8.300 nan 0.000 0.483 44 L N 4.912 126.150 121.223 0.025 0.000 2.290 44 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 44 L C 0.446 177.315 176.870 -0.002 0.000 1.078 44 L CA -0.525 54.284 54.840 -0.051 0.000 0.815 44 L CB 0.704 42.613 42.059 -0.251 0.000 1.162 44 L HN 0.483 nan 8.230 nan 0.000 0.435 45 R N 2.368 122.877 120.500 0.014 0.000 2.891 45 R HA 0.279 4.618 4.340 -0.000 0.000 0.248 45 R C -0.080 176.228 176.300 0.013 0.000 1.439 45 R CA -0.060 56.044 56.100 0.007 0.000 1.288 45 R CB 0.547 30.847 30.300 0.001 0.000 1.212 45 R HN 0.666 nan 8.270 nan 0.000 0.605 46 T N -0.491 114.070 114.554 0.013 0.000 2.606 46 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 46 T C -0.935 173.789 174.700 0.040 0.000 1.113 46 T CA -0.383 61.736 62.100 0.032 0.000 1.106 46 T CB 1.495 70.394 68.868 0.052 0.000 1.611 46 T HN 0.431 nan 8.240 nan 0.000 0.471 47 T N -0.739 113.848 114.554 0.056 0.000 2.916 47 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 47 T C 0.626 175.390 174.700 0.107 0.000 1.055 47 T CA -0.578 61.573 62.100 0.085 0.000 1.009 47 T CB 1.226 70.142 68.868 0.080 0.000 1.118 47 T HN 0.441 nan 8.240 nan 0.000 0.497 48 F N 1.888 121.835 119.950 -0.005 0.000 2.126 48 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 48 F C 2.608 178.314 175.800 -0.157 0.000 1.096 48 F CA 2.131 60.101 58.000 -0.050 0.000 1.255 48 F CB -0.858 38.111 39.000 -0.052 0.000 0.997 48 F HN 0.814 nan 8.300 nan 0.000 0.479 49 A N 0.411 123.219 122.820 -0.020 0.000 1.917 49 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 49 A C 2.053 179.547 177.584 -0.150 0.000 1.182 49 A CA 2.113 54.078 52.037 -0.121 0.000 0.633 49 A CB -1.020 18.056 19.000 0.126 0.000 0.819 49 A HN 0.511 nan 8.150 nan 0.000 0.448 50 N N 0.036 118.703 118.700 -0.055 0.000 2.104 50 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 50 N C 1.610 177.102 175.510 -0.030 0.000 1.024 50 N CA 1.638 54.682 53.050 -0.010 0.000 0.853 50 N CB -0.615 37.906 38.487 0.056 0.000 1.008 50 N HN 0.291 nan 8.380 nan 0.000 0.424 51 V N 0.286 120.136 119.914 -0.107 0.000 2.358 51 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 51 V C 2.374 178.285 176.094 -0.305 0.000 1.047 51 V CA 0.915 63.151 62.300 -0.107 0.000 1.035 51 V CB -0.528 31.190 31.823 -0.174 0.000 0.658 51 V HN 0.061 nan 8.190 nan 0.000 0.452 52 V N 0.944 120.519 119.914 -0.565 0.000 2.324 52 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 52 V C 2.298 178.214 176.094 -0.296 0.000 1.060 52 V CA 2.212 64.170 62.300 -0.571 0.000 1.042 52 V CB -0.804 30.515 31.823 -0.840 0.000 0.650 52 V HN 0.616 nan 8.190 nan 0.000 0.450 53 N N -0.216 118.367 118.700 -0.194 0.000 2.381 53 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 53 N C 1.682 177.129 175.510 -0.104 0.000 1.025 53 N CA 1.056 54.045 53.050 -0.102 0.000 0.888 53 N CB 0.038 38.503 38.487 -0.036 0.000 0.965 53 N HN 0.371 nan 8.380 nan 0.000 0.438 54 V N 0.693 120.547 119.914 -0.101 0.000 2.548 54 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 54 V C 2.265 178.247 176.094 -0.188 0.000 1.055 54 V CA 0.913 63.157 62.300 -0.093 0.000 1.065 54 V CB -0.449 31.352 31.823 -0.037 0.000 0.681 54 V HN 0.357 nan 8.190 nan 0.000 0.462 55 c N 0.885 119.301 118.600 -0.307 0.000 2.409 55 c HA -0.056 4.514 4.570 -0.000 0.000 0.288 55 c C 2.620 176.301 174.090 -0.681 0.000 1.395 55 c CA 0.830 56.775 56.329 -0.639 0.000 1.792 55 c CB -1.695 40.542 42.510 -0.456 0.000 1.847 55 c HN 0.679 nan 8.230 nan 0.000 0.534 56 G N 0.295 108.904 108.800 -0.318 0.000 2.813 56 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 56 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 56 G C 0.494 175.332 174.900 -0.104 0.000 1.150 56 G CA 0.023 45.011 45.100 -0.187 0.000 0.785 56 G HN 0.468 nan 8.290 nan 0.000 0.535 57 N N 0.994 119.647 118.700 -0.078 0.000 2.326 57 N HA 0.155 4.895 4.740 -0.000 0.000 0.239 57 N C 0.648 176.239 175.510 0.134 0.000 1.301 57 N CA -0.234 52.828 53.050 0.019 0.000 0.909 57 N CB 0.247 38.739 38.487 0.009 0.000 1.156 57 N HN 0.499 nan 8.380 nan 0.000 0.462 58 Q N -0.591 119.247 119.800 0.063 0.000 2.315 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.289 58 Q C -0.631 175.395 176.000 0.043 0.000 1.044 58 Q CA 0.121 55.952 55.803 0.047 0.000 0.920 58 Q CB 0.112 28.840 28.738 -0.015 0.000 1.214 58 Q HN 0.260 nan 8.270 nan 0.000 0.392 59 S N 3.439 119.141 115.700 0.003 0.000 2.498 59 S HA 0.317 4.786 4.470 -0.000 0.000 0.281 59 S C 0.260 174.756 174.600 -0.173 0.000 1.265 59 S CA -0.503 57.591 58.200 -0.177 0.000 1.071 59 S CB -0.364 62.794 63.200 -0.071 0.000 0.894 59 S HN 0.553 nan 8.310 nan 0.000 0.491 60 I N 0.383 120.804 120.570 -0.248 0.000 3.108 60 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 60 I C -0.080 175.950 176.117 -0.145 0.000 1.095 60 I CA -1.600 59.604 61.300 -0.160 0.000 1.000 60 I CB 1.508 39.422 38.000 -0.142 0.000 1.229 60 I HN 0.314 nan 8.210 nan 0.000 0.454 61 R N 1.537 121.983 120.500 -0.091 0.000 2.543 61 R HA 0.333 4.672 4.340 -0.000 0.000 0.277 61 R C -1.102 175.168 176.300 -0.050 0.000 1.074 61 R CA -0.330 55.736 56.100 -0.058 0.000 1.076 61 R CB 0.587 30.867 30.300 -0.034 0.000 0.993 61 R HN 0.814 nan 8.270 nan 0.000 0.459 62 c N 7.758 126.347 118.600 -0.019 0.000 2.555 62 c HA 0.158 4.728 4.570 -0.000 0.000 0.385 62 c C -1.056 173.067 174.090 0.055 0.000 1.296 62 c CA -1.364 54.975 56.329 0.016 0.000 1.757 62 c CB 0.618 43.176 42.510 0.080 0.000 2.445 62 c HN 0.738 nan 8.230 nan 0.000 0.571 63 P HA -0.139 nan 4.420 nan 0.000 0.216 63 P C 0.866 178.328 177.300 0.270 0.000 1.150 63 P CA 1.548 64.720 63.100 0.121 0.000 0.837 63 P CB 0.045 31.799 31.700 0.089 0.000 0.786 64 H N -2.626 116.473 119.070 0.049 0.000 2.551 64 H HA 0.241 4.797 4.556 -0.000 0.000 0.271 64 H C 0.125 175.479 175.328 0.043 0.000 0.984 64 H CA 0.053 56.130 56.048 0.048 0.000 1.164 64 H CB -0.395 29.407 29.762 0.068 0.000 1.437 64 H HN 0.083 nan 8.280 nan 0.000 0.550 65 N N 0.585 119.383 118.700 0.163 0.000 2.726 65 N HA 0.092 4.832 4.740 -0.000 0.000 0.253 65 N C 0.281 175.831 175.510 0.068 0.000 1.530 65 N CA -0.095 53.014 53.050 0.098 0.000 0.772 65 N CB 0.951 39.502 38.487 0.108 0.000 1.220 65 N HN 0.176 nan 8.380 nan 0.000 0.508 66 R N -0.338 120.192 120.500 0.050 0.000 2.377 66 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 66 R C 1.368 177.680 176.300 0.019 0.000 1.075 66 R CA 1.080 57.199 56.100 0.031 0.000 1.035 66 R CB -0.140 30.173 30.300 0.022 0.000 0.857 66 R HN 0.354 nan 8.270 nan 0.000 0.475 67 T N -2.785 111.782 114.554 0.022 0.000 3.086 67 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 67 T C 0.660 175.371 174.700 0.018 0.000 1.074 67 T CA -0.106 62.003 62.100 0.016 0.000 0.988 67 T CB 0.209 69.086 68.868 0.016 0.000 0.988 67 T HN -0.043 nan 8.240 nan 0.000 0.530 68 L N 1.630 122.868 121.223 0.026 0.000 2.317 68 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 68 L C 0.243 177.113 176.870 0.001 0.000 1.024 68 L CA -0.776 54.080 54.840 0.026 0.000 0.810 68 L CB 1.365 43.460 42.059 0.059 0.000 1.240 68 L HN 0.095 nan 8.230 nan 0.000 0.427 69 N N 1.954 120.644 118.700 -0.017 0.000 2.365 69 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 69 N C -0.213 175.238 175.510 -0.097 0.000 1.287 69 N CA 0.020 53.037 53.050 -0.056 0.000 0.882 69 N CB 0.538 39.000 38.487 -0.043 0.000 1.250 69 N HN 0.638 nan 8.380 nan 0.000 0.507 70 N N -0.021 118.628 118.700 -0.084 0.000 2.453 70 N HA 0.090 4.830 4.740 -0.000 0.000 0.270 70 N C -0.154 175.209 175.510 -0.246 0.000 1.195 70 N CA -0.273 52.713 53.050 -0.106 0.000 0.902 70 N CB -0.531 37.969 38.487 0.022 0.000 1.186 70 N HN -0.067 nan 8.380 nan 0.000 0.510 71 c N 0.714 119.085 118.600 -0.382 0.000 2.335 71 c HA 0.524 5.094 4.570 -0.000 0.000 0.363 71 c C -0.256 173.358 174.090 -0.793 0.000 1.198 71 c CA -0.291 55.804 56.329 -0.390 0.000 2.279 71 c CB 0.570 42.965 42.510 -0.190 0.000 2.334 71 c HN 0.527 nan 8.230 nan 0.000 0.559 72 H N 1.271 120.287 119.070 -0.090 0.000 2.947 72 H HA 0.356 4.912 4.556 -0.000 0.000 0.354 72 H C -0.761 174.499 175.328 -0.115 0.000 1.085 72 H CA -0.472 55.517 56.048 -0.097 0.000 1.253 72 H CB 1.401 31.105 29.762 -0.097 0.000 1.757 72 H HN 0.578 nan 8.280 nan 0.000 0.523 73 R N 1.965 122.431 120.500 -0.056 0.000 2.474 73 R HA 0.308 4.647 4.340 -0.000 0.000 0.295 73 R C -0.109 176.075 176.300 -0.194 0.000 0.980 73 R CA -0.493 55.528 56.100 -0.132 0.000 0.934 73 R CB 1.199 31.399 30.300 -0.167 0.000 1.101 73 R HN 0.765 nan 8.270 nan 0.000 0.469 74 S N 3.417 118.921 115.700 -0.328 0.000 2.572 74 S HA 0.136 4.606 4.470 -0.000 0.000 0.279 74 S C 0.958 175.499 174.600 -0.098 0.000 1.341 74 S CA -0.649 57.339 58.200 -0.352 0.000 1.043 74 S CB 1.321 64.090 63.200 -0.718 0.000 0.887 74 S HN 0.640 nan 8.310 nan 0.000 0.516 75 R N 0.518 120.960 120.500 -0.097 0.000 2.193 75 R HA 0.233 4.573 4.340 -0.000 0.000 0.213 75 R C -0.426 175.716 176.300 -0.264 0.000 1.055 75 R CA 0.677 56.624 56.100 -0.254 0.000 0.995 75 R CB -0.537 29.505 30.300 -0.431 0.000 0.893 75 R HN 0.673 nan 8.270 nan 0.000 0.459 76 F N -0.080 119.962 119.950 0.152 0.000 2.579 76 F HA 0.444 4.971 4.527 -0.000 0.000 0.324 76 F C 0.717 176.430 175.800 -0.145 0.000 1.058 76 F CA -1.132 56.915 58.000 0.078 0.000 0.944 76 F CB 1.051 40.050 39.000 -0.002 0.000 1.245 76 F HN -0.445 nan 8.300 nan 0.000 0.477 77 R N 1.116 121.444 120.500 -0.286 0.000 2.490 77 R HA 0.584 4.924 4.340 -0.000 0.000 0.280 77 R C -0.926 175.312 176.300 -0.104 0.000 1.077 77 R CA -0.603 55.201 56.100 -0.494 0.000 1.065 77 R CB 1.229 31.161 30.300 -0.613 0.000 1.003 77 R HN 0.540 nan 8.270 nan 0.000 0.470 78 V N 0.488 120.395 119.914 -0.011 0.000 2.769 78 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 78 V C -2.629 173.487 176.094 0.037 0.000 1.061 78 V CA -3.175 59.163 62.300 0.063 0.000 0.931 78 V CB 2.060 34.003 31.823 0.201 0.000 1.010 78 V HN 0.558 nan 8.190 nan 0.000 0.433 79 P HA 0.512 nan 4.420 nan 0.000 0.269 79 P C -1.046 176.273 177.300 0.032 0.000 1.209 79 P CA 0.102 63.211 63.100 0.014 0.000 0.776 79 P CB 0.608 32.310 31.700 0.003 0.000 0.876 80 L N 0.624 121.870 121.223 0.038 0.000 2.720 80 L HA 0.805 5.145 4.340 -0.000 0.000 0.261 80 L C -1.749 175.169 176.870 0.081 0.000 1.046 80 L CA -1.111 53.765 54.840 0.061 0.000 0.886 80 L CB 1.060 43.157 42.059 0.064 0.000 1.493 80 L HN 0.112 nan 8.230 nan 0.000 0.407 81 L N 0.945 122.245 121.223 0.129 0.000 2.404 81 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 81 L C -1.216 175.771 176.870 0.194 0.000 0.980 81 L CA -0.073 54.852 54.840 0.141 0.000 0.836 81 L CB 1.246 43.375 42.059 0.116 0.000 1.238 81 L HN 0.885 nan 8.230 nan 0.000 0.408 82 H N 3.883 123.001 119.070 0.080 0.000 2.463 82 H HA 0.696 5.252 4.556 -0.000 0.000 0.332 82 H C -1.168 174.210 175.328 0.082 0.000 1.127 82 H CA -0.252 55.830 56.048 0.057 0.000 1.238 82 H CB 1.317 31.105 29.762 0.042 0.000 1.478 82 H HN 0.800 nan 8.280 nan 0.000 0.499 83 c N 4.758 122.971 118.600 -0.644 0.000 2.369 83 c HA 0.389 4.959 4.570 -0.000 0.000 0.322 83 c C -0.939 173.012 174.090 -0.231 0.000 1.258 83 c CA -0.889 55.288 56.329 -0.254 0.000 1.487 83 c CB 0.755 43.130 42.510 -0.226 0.000 2.165 83 c HN 0.771 nan 8.230 nan 0.000 0.483 84 D N 2.266 122.724 120.400 0.097 0.000 2.391 84 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 84 D C -0.473 175.879 176.300 0.086 0.000 1.069 84 D CA -0.359 53.723 54.000 0.137 0.000 0.831 84 D CB 2.117 43.006 40.800 0.148 0.000 1.204 84 D HN 0.390 nan 8.370 nan 0.000 0.503 85 L N 3.142 124.313 121.223 -0.086 0.000 2.477 85 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 85 L C 0.875 177.594 176.870 -0.252 0.000 1.157 85 L CA 0.521 55.053 54.840 -0.514 0.000 0.889 85 L CB 0.206 42.032 42.059 -0.389 0.000 1.158 85 L HN 0.461 nan 8.230 nan 0.000 0.473 86 I N 3.447 123.860 120.570 -0.262 0.000 2.852 86 I HA -0.008 4.162 4.170 -0.000 0.000 0.264 86 I C 0.379 176.432 176.117 -0.106 0.000 1.179 86 I CA 0.313 61.539 61.300 -0.123 0.000 1.480 86 I CB -0.227 37.723 38.000 -0.084 0.000 1.111 86 I HN 0.775 nan 8.210 nan 0.000 0.441 87 N N 1.262 119.876 118.700 -0.143 0.000 2.918 87 N HA 0.172 4.912 4.740 -0.000 0.000 0.270 87 N C -2.081 173.378 175.510 -0.085 0.000 1.536 87 N CA -1.851 51.145 53.050 -0.090 0.000 0.877 87 N CB 0.150 38.594 38.487 -0.072 0.000 1.190 87 N HN 0.034 nan 8.380 nan 0.000 0.492 88 P HA -0.070 nan 4.420 nan 0.000 0.223 88 P C 1.227 178.516 177.300 -0.018 0.000 1.144 88 P CA 0.967 64.041 63.100 -0.042 0.000 0.783 88 P CB -0.071 31.614 31.700 -0.025 0.000 0.771 89 G N -0.211 108.579 108.800 -0.017 0.000 2.920 89 G HA2 0.196 4.156 3.960 -0.000 0.000 0.208 89 G HA3 0.196 4.156 3.960 -0.000 0.000 0.208 89 G C 0.691 175.592 174.900 0.001 0.000 1.159 89 G CA 0.193 45.291 45.100 -0.004 0.000 0.784 89 G HN 0.472 nan 8.290 nan 0.000 0.535 90 A N -0.086 122.730 122.820 -0.006 0.000 2.540 90 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 90 A C 1.119 178.719 177.584 0.028 0.000 1.061 90 A CA 0.274 52.314 52.037 0.006 0.000 0.758 90 A CB 0.349 19.346 19.000 -0.004 0.000 0.991 90 A HN 0.422 nan 8.150 nan 0.000 0.502 91 Q N 0.699 120.520 119.800 0.035 0.000 2.373 91 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 91 Q C 0.458 176.504 176.000 0.077 0.000 0.913 91 Q CA 0.665 56.498 55.803 0.051 0.000 0.911 91 Q CB 0.239 29.001 28.738 0.040 0.000 1.040 91 Q HN 0.929 nan 8.270 nan 0.000 0.521 92 N N 0.233 118.975 118.700 0.070 0.000 2.457 92 N HA 0.171 4.910 4.740 -0.000 0.000 0.290 92 N C 0.361 175.917 175.510 0.078 0.000 1.232 92 N CA -0.482 52.620 53.050 0.087 0.000 0.852 92 N CB 1.373 39.902 38.487 0.071 0.000 1.313 92 N HN 0.050 nan 8.380 nan 0.000 0.522 93 I N -2.475 118.142 120.570 0.078 0.000 3.578 93 I HA 0.077 4.247 4.170 -0.000 0.000 0.295 93 I C 1.535 177.689 176.117 0.062 0.000 1.280 93 I CA 0.330 61.675 61.300 0.075 0.000 1.347 93 I CB -0.335 37.703 38.000 0.064 0.000 1.051 93 I HN 0.513 nan 8.210 nan 0.000 0.460 94 S N 0.255 115.982 115.700 0.045 0.000 2.522 94 S HA 0.045 4.515 4.470 -0.000 0.000 0.227 94 S C 1.378 176.001 174.600 0.039 0.000 0.986 94 S CA 0.635 58.856 58.200 0.036 0.000 0.929 94 S CB -1.076 62.138 63.200 0.024 0.000 0.769 94 S HN 0.667 nan 8.310 nan 0.000 0.529 95 N N 0.349 119.071 118.700 0.038 0.000 2.336 95 N HA 0.175 4.915 4.740 -0.000 0.000 0.189 95 N C -0.528 174.993 175.510 0.018 0.000 1.113 95 N CA -0.208 52.857 53.050 0.025 0.000 0.858 95 N CB 0.086 38.583 38.487 0.017 0.000 0.970 95 N HN 0.328 nan 8.380 nan 0.000 0.471 96 c N 2.605 121.230 118.600 0.042 0.000 2.638 96 c HA 0.196 4.766 4.570 -0.000 0.000 0.410 96 c C 0.502 174.599 174.090 0.011 0.000 1.404 96 c CA -0.557 55.780 56.329 0.013 0.000 1.651 96 c CB -1.043 41.577 42.510 0.182 0.000 2.495 96 c HN 0.275 nan 8.230 nan 0.000 0.606 97 R N 2.505 122.918 120.500 -0.145 0.000 2.494 97 R HA 0.527 4.866 4.340 -0.000 0.000 0.305 97 R C -1.278 174.882 176.300 -0.233 0.000 0.959 97 R CA -0.454 55.604 56.100 -0.069 0.000 0.864 97 R CB 1.308 31.579 30.300 -0.048 0.000 1.159 97 R HN 0.705 nan 8.270 nan 0.000 0.446 98 Y N -0.228 120.077 120.300 0.007 0.000 2.485 98 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 98 Y C 0.330 176.233 175.900 0.005 0.000 0.998 98 Y CA -0.926 57.175 58.100 0.002 0.000 1.059 98 Y CB 2.131 40.589 38.460 -0.003 0.000 1.234 98 Y HN 0.658 nan 8.280 nan 0.000 0.461 99 A N 1.707 124.618 122.820 0.151 0.000 2.310 99 A HA 0.553 4.873 4.320 -0.000 0.000 0.299 99 A C -1.067 176.588 177.584 0.119 0.000 1.147 99 A CA -0.643 51.457 52.037 0.106 0.000 0.818 99 A CB 0.149 19.195 19.000 0.077 0.000 1.096 99 A HN 0.782 nan 8.150 nan 0.000 0.495 100 D N 1.166 121.621 120.400 0.091 0.000 2.198 100 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 100 D C -0.251 176.102 176.300 0.088 0.000 1.079 100 D CA 0.012 54.060 54.000 0.080 0.000 0.854 100 D CB 0.913 41.747 40.800 0.056 0.000 1.148 100 D HN 0.385 nan 8.370 nan 0.000 0.456 101 R N 3.120 123.687 120.500 0.112 0.000 2.576 101 R HA 0.287 4.627 4.340 -0.000 0.000 0.283 101 R C -2.752 173.617 176.300 0.115 0.000 1.493 101 R CA -1.513 54.659 56.100 0.120 0.000 1.170 101 R CB 1.642 32.043 30.300 0.169 0.000 1.189 101 R HN 0.376 nan 8.270 nan 0.000 0.542 102 P HA 0.340 nan 4.420 nan 0.000 0.274 102 P C -0.014 177.317 177.300 0.052 0.000 1.237 102 P CA 0.020 63.156 63.100 0.060 0.000 0.793 102 P CB 1.625 33.347 31.700 0.036 0.000 0.977 103 G N 0.807 109.632 108.800 0.042 0.000 2.489 103 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 103 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 103 G C -1.679 173.227 174.900 0.010 0.000 1.311 103 G CA -0.785 44.330 45.100 0.025 0.000 0.813 103 G HN 0.438 nan 8.290 nan 0.000 0.480 104 R N 0.254 120.746 120.500 -0.012 0.000 2.531 104 R HA 0.544 4.883 4.340 -0.000 0.000 0.293 104 R C -0.710 175.539 176.300 -0.085 0.000 1.124 104 R CA -0.612 55.464 56.100 -0.041 0.000 0.945 104 R CB 2.198 32.464 30.300 -0.057 0.000 1.195 104 R HN 0.620 nan 8.270 nan 0.000 0.433 105 R N 1.693 122.145 120.500 -0.081 0.000 2.781 105 R HA 0.437 4.777 4.340 -0.000 0.000 0.269 105 R C -0.961 175.268 176.300 -0.117 0.000 1.025 105 R CA -0.921 55.110 56.100 -0.115 0.000 0.914 105 R CB 1.256 31.567 30.300 0.018 0.000 1.236 105 R HN 0.144 nan 8.270 nan 0.000 0.465 106 F N 1.213 121.189 119.950 0.043 0.000 2.410 106 F HA 0.277 4.804 4.527 -0.000 0.000 0.334 106 F C 0.305 176.144 175.800 0.064 0.000 1.134 106 F CA 0.032 58.032 58.000 -0.000 0.000 1.227 106 F CB 0.425 39.389 39.000 -0.060 0.000 1.194 106 F HN 0.366 nan 8.300 nan 0.000 0.571 107 Y N -1.284 119.121 120.300 0.176 0.000 2.524 107 Y HA 0.822 5.372 4.550 -0.000 0.000 0.344 107 Y C -1.538 174.383 175.900 0.036 0.000 1.012 107 Y CA -1.869 56.270 58.100 0.066 0.000 1.068 107 Y CB 0.906 39.387 38.460 0.036 0.000 1.249 107 Y HN 0.266 nan 8.280 nan 0.000 0.468 108 V N 3.887 123.918 119.914 0.196 0.000 2.483 108 V HA 0.630 4.750 4.120 -0.000 0.000 0.297 108 V C -0.485 175.641 176.094 0.054 0.000 1.027 108 V CA -0.745 61.593 62.300 0.063 0.000 0.855 108 V CB 1.265 33.067 31.823 -0.035 0.000 0.995 108 V HN 0.899 nan 8.190 nan 0.000 0.424 109 V N 1.903 121.847 119.914 0.049 0.000 2.815 109 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 109 V C 0.142 176.132 176.094 -0.175 0.000 1.064 109 V CA -0.909 61.342 62.300 -0.082 0.000 0.952 109 V CB 1.787 33.584 31.823 -0.043 0.000 1.020 109 V HN 1.004 nan 8.190 nan 0.000 0.439 110 A N 1.971 124.548 122.820 -0.404 0.000 2.306 110 A HA 0.820 5.140 4.320 -0.000 0.000 0.314 110 A C -0.188 177.327 177.584 -0.115 0.000 1.164 110 A CA -0.352 51.544 52.037 -0.234 0.000 0.822 110 A CB 0.746 19.583 19.000 -0.272 0.000 1.130 110 A HN 1.160 nan 8.150 nan 0.000 0.496 111 c N 0.920 119.540 118.600 0.034 0.000 2.707 111 c HA 0.907 5.477 4.570 -0.000 0.000 0.313 111 c C -0.326 173.784 174.090 0.032 0.000 1.209 111 c CA -0.381 55.934 56.329 -0.023 0.000 1.635 111 c CB 1.872 44.327 42.510 -0.092 0.000 2.206 111 c HN 1.035 nan 8.230 nan 0.000 0.485 112 D N -0.116 120.290 120.400 0.010 0.000 2.643 112 D HA 0.294 4.934 4.640 -0.000 0.000 0.283 112 D C -1.179 175.140 176.300 0.032 0.000 1.242 112 D CA -0.392 53.631 54.000 0.038 0.000 0.863 112 D CB 1.022 41.857 40.800 0.059 0.000 1.382 112 D HN 0.518 nan 8.370 nan 0.000 0.444 113 N N 0.562 119.287 118.700 0.041 0.000 2.441 113 N HA 0.136 4.876 4.740 -0.000 0.000 0.251 113 N C 0.143 175.688 175.510 0.059 0.000 1.242 113 N CA 0.060 53.137 53.050 0.045 0.000 0.898 113 N CB 0.478 38.991 38.487 0.043 0.000 1.100 113 N HN 0.367 nan 8.380 nan 0.000 0.443 114 R N 0.179 120.722 120.500 0.072 0.000 2.738 114 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 114 R C -0.044 176.303 176.300 0.078 0.000 1.062 114 R CA -0.452 55.702 56.100 0.090 0.000 1.158 114 R CB 0.504 30.871 30.300 0.112 0.000 1.046 114 R HN 0.431 nan 8.270 nan 0.000 0.493 115 D N 1.744 122.196 120.400 0.086 0.000 2.304 115 D HA 0.074 4.713 4.640 -0.000 0.000 0.247 115 D C -1.334 175.004 176.300 0.063 0.000 1.089 115 D CA -2.285 51.759 54.000 0.073 0.000 0.910 115 D CB 1.299 42.148 40.800 0.083 0.000 1.199 115 D HN 0.396 nan 8.370 nan 0.000 0.426 116 P HA -0.134 nan 4.420 nan 0.000 0.218 116 P C 0.892 178.216 177.300 0.041 0.000 1.146 116 P CA 1.024 64.148 63.100 0.041 0.000 0.813 116 P CB 0.272 31.991 31.700 0.031 0.000 0.778 117 R N -0.753 119.774 120.500 0.045 0.000 2.275 117 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 117 R C 0.670 177.001 176.300 0.053 0.000 0.989 117 R CA 0.140 56.266 56.100 0.043 0.000 1.016 117 R CB -0.222 30.103 30.300 0.040 0.000 0.918 117 R HN 0.292 nan 8.270 nan 0.000 0.473 118 D N 0.793 121.233 120.400 0.068 0.000 2.357 118 D HA -0.011 4.629 4.640 -0.000 0.000 0.242 118 D C 0.003 176.347 176.300 0.074 0.000 1.153 118 D CA 0.221 54.270 54.000 0.081 0.000 0.918 118 D CB 1.142 42.012 40.800 0.117 0.000 1.181 118 D HN -0.097 nan 8.370 nan 0.000 0.435 119 S N 0.540 116.288 115.700 0.080 0.000 2.568 119 S HA 0.068 4.537 4.470 -0.000 0.000 0.282 119 S C -1.767 172.872 174.600 0.065 0.000 1.338 119 S CA -0.988 57.251 58.200 0.064 0.000 1.045 119 S CB 0.729 63.971 63.200 0.070 0.000 0.873 119 S HN 0.161 nan 8.310 nan 0.000 0.516 120 P HA 0.138 nan 4.420 nan 0.000 0.245 120 P C 1.128 178.407 177.300 -0.036 0.000 1.212 120 P CA 0.072 63.178 63.100 0.010 0.000 0.774 120 P CB 0.123 31.823 31.700 -0.000 0.000 0.999 121 R N -0.029 120.410 120.500 -0.101 0.000 2.120 121 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 121 R C -0.086 175.951 176.300 -0.438 0.000 1.123 121 R CA 1.321 57.233 56.100 -0.313 0.000 0.975 121 R CB -0.899 29.133 30.300 -0.446 0.000 0.866 121 R HN 0.115 nan 8.270 nan 0.000 0.446 122 Y N -0.648 119.703 120.300 0.086 0.000 2.686 122 Y HA 0.371 4.921 4.550 -0.000 0.000 0.331 122 Y C -1.923 174.015 175.900 0.064 0.000 0.996 122 Y CA -3.012 55.140 58.100 0.087 0.000 1.293 122 Y CB 1.959 40.524 38.460 0.176 0.000 1.092 122 Y HN 0.047 nan 8.280 nan 0.000 0.524 123 P HA -0.100 nan 4.420 nan 0.000 0.220 123 P C -0.187 177.164 177.300 0.085 0.000 1.148 123 P CA 1.145 64.302 63.100 0.095 0.000 0.803 123 P CB 0.562 32.295 31.700 0.056 0.000 0.782 124 V N 0.223 120.187 119.914 0.082 0.000 2.540 124 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 124 V C -0.083 176.005 176.094 -0.011 0.000 1.035 124 V CA -0.766 61.547 62.300 0.021 0.000 0.873 124 V CB 2.301 34.108 31.823 -0.026 0.000 0.992 124 V HN -0.206 nan 8.190 nan 0.000 0.428 125 V N 2.837 122.725 119.914 -0.044 0.000 3.114 125 V HA 0.766 4.885 4.120 -0.000 0.000 0.308 125 V C -2.872 173.088 176.094 -0.222 0.000 1.168 125 V CA -2.566 59.660 62.300 -0.123 0.000 1.015 125 V CB 2.428 34.310 31.823 0.098 0.000 1.050 125 V HN 0.658 nan 8.190 nan 0.000 0.433 126 P HA 0.254 nan 4.420 nan 0.000 0.276 126 P C 0.397 177.395 177.300 -0.503 0.000 1.230 126 P CA 0.166 62.870 63.100 -0.659 0.000 0.776 126 P CB 1.747 32.684 31.700 -1.272 0.000 0.888 127 V N -0.289 119.466 119.914 -0.265 0.000 3.604 127 V HA 0.308 4.428 4.120 -0.000 0.000 0.277 127 V C 0.246 176.513 176.094 0.288 0.000 1.399 127 V CA 0.491 62.822 62.300 0.052 0.000 1.034 127 V CB -1.302 30.591 31.823 0.118 0.000 0.824 127 V HN 0.795 nan 8.190 nan 0.000 0.439 128 H N -1.113 118.049 119.070 0.154 0.000 3.094 128 H HA 0.650 5.206 4.556 -0.000 0.000 0.346 128 H C -1.689 173.809 175.328 0.284 0.000 1.238 128 H CA -0.928 55.313 56.048 0.321 0.000 1.209 128 H CB 1.268 31.150 29.762 0.200 0.000 1.911 128 H HN 0.189 nan 8.280 nan 0.000 0.540 129 L N 3.088 124.474 121.223 0.270 0.000 2.260 129 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 129 L C 0.416 177.311 176.870 0.041 0.000 1.057 129 L CA 0.342 55.163 54.840 -0.031 0.000 0.811 129 L CB 0.683 42.357 42.059 -0.642 0.000 1.184 129 L HN 0.966 nan 8.230 nan 0.000 0.429 130 D N 1.964 122.316 120.400 -0.080 0.000 2.144 130 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 130 D C 0.303 176.445 176.300 -0.264 0.000 0.970 130 D CA 1.242 55.252 54.000 0.016 0.000 0.853 130 D CB 0.498 41.285 40.800 -0.021 0.000 1.007 130 D HN 0.630 nan 8.370 nan 0.000 0.469 131 T N -2.253 112.149 114.554 -0.254 0.000 2.677 131 T HA 0.450 4.799 4.350 -0.000 0.000 0.305 131 T C -1.735 172.904 174.700 -0.101 0.000 1.569 131 T CA -0.396 61.513 62.100 -0.319 0.000 0.984 131 T CB 0.959 69.476 68.868 -0.585 0.000 1.629 131 T HN 0.060 nan 8.240 nan 0.000 0.494 132 T N 0.530 115.052 114.554 -0.054 0.000 2.900 132 T HA 0.845 5.195 4.350 -0.000 0.000 0.295 132 T C -0.578 174.155 174.700 0.055 0.000 1.044 132 T CA -0.674 61.452 62.100 0.043 0.000 0.995 132 T CB 1.071 69.965 68.868 0.043 0.000 1.072 132 T HN 0.568 nan 8.240 nan 0.000 0.473 133 I N 0.000 120.648 120.570 0.130 0.000 2.984 133 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 133 I CA 0.000 61.393 61.300 0.155 0.000 1.566 133 I CB 0.000 38.095 38.000 0.158 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494