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_B 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 0.000 175.996 176.300 -0.506 0.000 0.893 1 R CA 0.000 55.744 56.100 -0.593 0.000 0.921 1 R CB 0.000 30.097 30.300 -0.339 0.000 0.687 2 P HA 0.138 nan 4.420 nan 0.000 0.267 2 P C -2.026 175.096 177.300 -0.297 0.000 1.205 2 P CA -1.109 61.736 63.100 -0.424 0.000 0.765 2 P CB 0.560 31.968 31.700 -0.486 0.000 0.828 3 P HA -0.202 nan 4.420 nan 0.000 0.222 3 P C 1.048 178.237 177.300 -0.185 0.000 1.147 3 P CA 1.221 64.228 63.100 -0.156 0.000 0.790 3 P CB 0.068 31.703 31.700 -0.107 0.000 0.780 4 Q N -0.931 118.669 119.800 -0.334 0.000 2.488 4 Q HA -0.029 4.311 4.340 0.000 0.000 0.211 4 Q C -0.095 175.651 176.000 -0.424 0.000 0.967 4 Q CA 0.677 56.233 55.803 -0.412 0.000 0.926 4 Q CB -0.479 27.914 28.738 -0.575 0.000 0.992 4 Q HN 0.191 nan 8.270 nan 0.000 0.506 5 F N 1.796 121.675 119.950 -0.119 0.000 2.492 5 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 5 F C 0.836 176.625 175.800 -0.018 0.000 1.079 5 F CA -1.065 56.895 58.000 -0.066 0.000 0.967 5 F CB 1.506 40.453 39.000 -0.089 0.000 1.169 5 F HN -0.113 nan 8.300 nan 0.000 0.472 6 T N -1.245 113.471 114.554 0.270 0.000 2.816 6 T HA 0.341 4.691 4.350 0.000 0.000 0.282 6 T C 1.261 176.102 174.700 0.235 0.000 0.993 6 T CA -0.577 61.636 62.100 0.188 0.000 0.994 6 T CB 0.882 69.844 68.868 0.157 0.000 1.025 6 T HN 0.612 nan 8.240 nan 0.000 0.529 7 R N 0.521 121.146 120.500 0.207 0.000 2.081 7 R HA 0.006 4.346 4.340 0.000 0.000 0.235 7 R C 2.800 179.282 176.300 0.304 0.000 1.131 7 R CA 1.449 57.707 56.100 0.262 0.000 0.960 7 R CB -0.960 29.457 30.300 0.195 0.000 0.856 7 R HN 0.804 nan 8.270 nan 0.000 0.436 8 A N 0.820 123.791 122.820 0.252 0.000 1.930 8 A HA -0.196 4.124 4.320 0.000 0.000 0.217 8 A C 2.015 179.781 177.584 0.304 0.000 1.175 8 A CA 1.175 53.400 52.037 0.314 0.000 0.627 8 A CB -0.311 18.881 19.000 0.319 0.000 0.815 8 A HN 0.329 nan 8.150 nan 0.000 0.443 9 Q N -1.650 118.263 119.800 0.187 0.000 2.079 9 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 9 Q C 2.041 178.029 176.000 -0.020 0.000 0.974 9 Q CA 1.406 57.239 55.803 0.051 0.000 0.840 9 Q CB -0.246 28.547 28.738 0.091 0.000 0.898 9 Q HN 0.919 nan 8.270 nan 0.000 0.430 10 W N 0.253 121.451 121.300 -0.169 0.000 2.388 10 W HA -0.198 4.462 4.660 -0.000 0.000 0.294 10 W C 1.726 178.169 176.519 -0.127 0.000 1.212 10 W CA 0.575 57.762 57.345 -0.264 0.000 1.271 10 W CB -0.063 29.332 29.460 -0.110 0.000 1.126 10 W HN 0.157 nan 8.180 nan 0.000 0.535 11 F N 1.811 121.728 119.950 -0.055 0.000 2.134 11 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 11 F C 2.317 178.039 175.800 -0.130 0.000 1.097 11 F CA 2.842 60.797 58.000 -0.076 0.000 1.264 11 F CB -0.802 38.258 39.000 0.100 0.000 1.001 11 F HN -0.144 nan 8.300 nan 0.000 0.479 12 A N 0.771 123.584 122.820 -0.012 0.000 1.898 12 A HA -0.121 4.199 4.320 0.000 0.000 0.216 12 A C 2.298 179.707 177.584 -0.291 0.000 1.181 12 A CA 1.821 53.814 52.037 -0.073 0.000 0.620 12 A CB -1.216 17.831 19.000 0.077 0.000 0.819 12 A HN 0.509 nan 8.150 nan 0.000 0.442 13 I N -0.461 119.886 120.570 -0.371 0.000 2.163 13 I HA -0.339 3.831 4.170 0.000 0.000 0.243 13 I C 2.819 178.614 176.117 -0.536 0.000 1.085 13 I CA 1.719 62.770 61.300 -0.415 0.000 1.347 13 I CB -0.299 37.407 38.000 -0.489 0.000 1.044 13 I HN 0.465 nan 8.210 nan 0.000 0.408 14 Q N -0.756 118.484 119.800 -0.933 0.000 2.163 14 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 14 Q C 1.479 176.804 176.000 -1.124 0.000 0.954 14 Q CA 0.919 56.029 55.803 -1.156 0.000 0.851 14 Q CB 0.177 27.901 28.738 -1.690 0.000 0.928 14 Q HN 0.614 nan 8.270 nan 0.000 0.459 15 H N -1.358 117.280 119.070 -0.720 0.000 2.755 15 H HA 0.335 4.891 4.556 0.000 0.000 0.273 15 H C 0.022 175.096 175.328 -0.423 0.000 1.055 15 H CA 0.117 55.752 56.048 -0.688 0.000 1.191 15 H CB 1.136 30.241 29.762 -1.095 0.000 1.536 15 H HN 0.072 nan 8.280 nan 0.000 0.529 16 I N 1.108 121.553 120.570 -0.208 0.000 2.411 16 I HA 0.264 4.434 4.170 0.000 0.000 0.284 16 I C -0.348 175.756 176.117 -0.021 0.000 1.012 16 I CA -0.410 60.848 61.300 -0.069 0.000 1.119 16 I CB 1.896 39.891 38.000 -0.008 0.000 1.261 16 I HN -0.122 nan 8.210 nan 0.000 0.448 17 S N 6.047 121.741 115.700 -0.010 0.000 2.689 17 S HA 0.428 4.898 4.470 0.000 0.000 0.274 17 S C 0.401 174.956 174.600 -0.074 0.000 1.176 17 S CA -0.563 57.582 58.200 -0.091 0.000 1.014 17 S CB 1.281 64.320 63.200 -0.267 0.000 1.071 17 S HN 0.647 nan 8.310 nan 0.000 0.478 18 L N 3.329 124.514 121.223 -0.063 0.000 2.109 18 L HA 0.210 4.550 4.340 0.000 0.000 0.207 18 L C 0.372 177.206 176.870 -0.060 0.000 1.086 18 L CA 0.779 55.593 54.840 -0.043 0.000 0.760 18 L CB 0.020 42.063 42.059 -0.028 0.000 0.910 18 L HN 0.597 nan 8.230 nan 0.000 0.437 19 N N 0.030 118.675 118.700 -0.091 0.000 2.733 19 N HA 0.243 4.983 4.740 0.000 0.000 0.271 19 N C -2.427 172.993 175.510 -0.149 0.000 1.720 19 N CA -0.698 52.294 53.050 -0.096 0.000 0.803 19 N CB 0.953 39.397 38.487 -0.072 0.000 1.208 19 N HN 0.105 nan 8.380 nan 0.000 0.498 20 P HA 0.276 nan 4.420 nan 0.000 0.275 20 P C -2.254 174.909 177.300 -0.228 0.000 1.228 20 P CA -0.554 62.349 63.100 -0.329 0.000 0.786 20 P CB 0.770 32.128 31.700 -0.570 0.000 0.927 21 P HA 0.165 nan 4.420 nan 0.000 0.307 21 P C 0.067 177.292 177.300 -0.126 0.000 1.306 21 P CA -0.563 62.454 63.100 -0.138 0.000 0.742 21 P CB 0.518 32.146 31.700 -0.120 0.000 1.349 22 R N -0.113 120.343 120.500 -0.073 0.000 2.640 22 R HA -0.003 4.337 4.340 0.000 0.000 0.270 22 R C 1.002 177.276 176.300 -0.043 0.000 1.024 22 R CA 0.140 56.216 56.100 -0.039 0.000 1.085 22 R CB -0.406 29.888 30.300 -0.010 0.000 0.963 22 R HN 0.484 nan 8.270 nan 0.000 0.426 23 c N 2.514 121.110 118.600 -0.007 0.000 2.385 23 c HA -0.158 4.412 4.570 0.000 0.000 0.275 23 c C 2.529 176.611 174.090 -0.012 0.000 1.207 23 c CA 1.720 58.044 56.329 -0.008 0.000 1.760 23 c CB -0.919 41.625 42.510 0.056 0.000 2.051 23 c HN 0.890 nan 8.230 nan 0.000 0.467 24 T N 0.683 115.299 114.554 0.103 0.000 2.849 24 T HA -0.082 4.268 4.350 0.000 0.000 0.270 24 T C 1.541 176.281 174.700 0.067 0.000 1.066 24 T CA 1.263 63.465 62.100 0.170 0.000 1.130 24 T CB -0.194 68.764 68.868 0.150 0.000 0.864 24 T HN 0.538 nan 8.240 nan 0.000 0.481 25 I N 0.701 121.272 120.570 0.002 0.000 2.385 25 I HA 0.027 4.197 4.170 0.000 0.000 0.244 25 I C 2.930 179.002 176.117 -0.074 0.000 1.089 25 I CA 0.660 61.942 61.300 -0.030 0.000 1.410 25 I CB -0.498 37.474 38.000 -0.046 0.000 1.117 25 I HN 0.137 nan 8.210 nan 0.000 0.429 26 A N 1.091 123.831 122.820 -0.133 0.000 1.917 26 A HA -0.237 4.083 4.320 0.000 0.000 0.219 26 A C 2.285 179.818 177.584 -0.085 0.000 1.182 26 A CA 1.672 53.567 52.037 -0.236 0.000 0.633 26 A CB -0.493 18.233 19.000 -0.458 0.000 0.819 26 A HN 0.315 nan 8.150 nan 0.000 0.448 27 M N -0.613 118.940 119.600 -0.079 0.000 2.374 27 M HA -0.059 4.421 4.480 0.000 0.000 0.264 27 M C 1.992 178.275 176.300 -0.028 0.000 1.067 27 M CA 0.951 56.178 55.300 -0.121 0.000 1.103 27 M CB -1.132 31.099 32.600 -0.615 0.000 1.402 27 M HN 0.450 nan 8.290 nan 0.000 0.444 28 R N 0.166 120.661 120.500 -0.008 0.000 2.117 28 R HA -0.132 4.208 4.340 0.000 0.000 0.243 28 R C 2.248 178.553 176.300 0.009 0.000 1.143 28 R CA 1.641 57.748 56.100 0.012 0.000 0.968 28 R CB -0.720 29.579 30.300 -0.002 0.000 0.863 28 R HN 0.387 nan 8.270 nan 0.000 0.444 29 A N 1.231 124.059 122.820 0.013 0.000 1.933 29 A HA -0.139 4.181 4.320 0.000 0.000 0.218 29 A C 2.153 179.831 177.584 0.155 0.000 1.175 29 A CA 1.266 53.332 52.037 0.049 0.000 0.628 29 A CB -0.384 18.639 19.000 0.037 0.000 0.814 29 A HN 0.194 nan 8.150 nan 0.000 0.444 30 I N -0.414 120.233 120.570 0.130 0.000 2.333 30 I HA -0.156 4.014 4.170 0.000 0.000 0.246 30 I C 1.768 178.050 176.117 0.275 0.000 1.106 30 I CA 0.831 62.247 61.300 0.194 0.000 1.411 30 I CB -0.382 37.593 38.000 -0.040 0.000 1.082 30 I HN 0.249 nan 8.210 nan 0.000 0.420 31 N N 0.954 119.737 118.700 0.139 0.000 2.381 31 N HA -0.164 4.576 4.740 0.000 0.000 0.182 31 N C 1.483 177.025 175.510 0.054 0.000 1.025 31 N CA 0.757 53.882 53.050 0.124 0.000 0.888 31 N CB -0.613 37.947 38.487 0.122 0.000 0.965 31 N HN 0.417 nan 8.380 nan 0.000 0.438 32 N N 0.105 118.790 118.700 -0.024 0.000 2.364 32 N HA -0.140 4.600 4.740 0.000 0.000 0.183 32 N C 0.194 175.539 175.510 -0.276 0.000 1.022 32 N CA 0.679 53.620 53.050 -0.182 0.000 0.883 32 N CB 0.061 38.377 38.487 -0.286 0.000 0.965 32 N HN 0.269 nan 8.380 nan 0.000 0.438 33 Y N 0.392 120.702 120.300 0.017 0.000 2.470 33 Y HA 0.279 4.829 4.550 -0.000 0.000 0.284 33 Y C 0.490 176.303 175.900 -0.146 0.000 1.188 33 Y CA -0.045 58.019 58.100 -0.061 0.000 1.269 33 Y CB 0.359 38.829 38.460 0.017 0.000 1.094 33 Y HN -0.144 nan 8.280 nan 0.000 0.518 34 R N -2.453 118.040 120.500 -0.011 0.000 2.888 34 R HA 0.233 4.573 4.340 0.000 0.000 0.266 34 R C -0.313 175.902 176.300 -0.141 0.000 1.020 34 R CA -0.706 55.368 56.100 -0.043 0.000 0.963 34 R CB 0.754 31.133 30.300 0.131 0.000 1.197 34 R HN 0.221 nan 8.270 nan 0.000 0.481 35 W N 0.157 121.507 121.300 0.084 0.000 2.576 35 W HA 0.157 4.817 4.660 0.000 0.000 0.275 35 W C 0.504 177.060 176.519 0.061 0.000 1.241 35 W CA 0.133 57.514 57.345 0.060 0.000 1.328 35 W CB 0.559 30.048 29.460 0.048 0.000 1.092 35 W HN 0.035 nan 8.180 nan 0.000 0.586 36 R N -0.502 120.168 120.500 0.283 0.000 2.888 36 R HA 0.313 4.653 4.340 0.000 0.000 0.266 36 R C -0.820 175.578 176.300 0.164 0.000 1.020 36 R CA -1.182 55.036 56.100 0.197 0.000 0.963 36 R CB 0.321 30.724 30.300 0.172 0.000 1.197 36 R HN -0.246 nan 8.270 nan 0.000 0.481 37 c N 1.636 120.319 118.600 0.138 0.000 2.653 37 c HA 0.138 4.708 4.570 0.000 0.000 0.421 37 c C 1.150 175.344 174.090 0.174 0.000 1.334 37 c CA -0.326 56.100 56.329 0.162 0.000 1.885 37 c CB -0.527 42.044 42.510 0.103 0.000 2.645 37 c HN 0.489 nan 8.230 nan 0.000 0.601 38 K N 2.516 123.048 120.400 0.220 0.000 2.412 38 K HA 0.025 4.345 4.320 0.000 0.000 0.281 38 K C 0.862 177.593 176.600 0.219 0.000 1.027 38 K CA -0.060 56.338 56.287 0.185 0.000 0.989 38 K CB 0.423 32.996 32.500 0.122 0.000 0.935 38 K HN 0.598 nan 8.250 nan 0.000 0.475 39 N N 1.914 120.703 118.700 0.149 0.000 2.188 39 N HA -0.153 4.587 4.740 0.000 0.000 0.184 39 N C -0.507 175.095 175.510 0.153 0.000 1.018 39 N CA 0.998 54.122 53.050 0.123 0.000 0.858 39 N CB 0.075 38.618 38.487 0.094 0.000 0.989 39 N HN 0.586 nan 8.380 nan 0.000 0.426 40 Q N -1.194 118.687 119.800 0.135 0.000 2.391 40 Q HA 0.596 4.936 4.340 0.000 0.000 0.279 40 Q C -1.739 174.245 176.000 -0.025 0.000 1.028 40 Q CA -0.959 54.895 55.803 0.084 0.000 0.836 40 Q CB 1.418 30.285 28.738 0.214 0.000 1.414 40 Q HN 0.014 nan 8.270 nan 0.000 0.397 41 N N -0.111 118.436 118.700 -0.256 0.000 2.493 41 N HA 0.482 5.222 4.740 0.000 0.000 0.279 41 N C -1.773 173.475 175.510 -0.437 0.000 1.082 41 N CA -0.214 52.636 53.050 -0.334 0.000 0.963 41 N CB 2.308 40.459 38.487 -0.561 0.000 1.627 41 N HN 0.697 nan 8.380 nan 0.000 0.499 42 T N 3.253 117.702 114.554 -0.175 0.000 2.749 42 T HA 0.416 4.766 4.350 0.000 0.000 0.287 42 T C -0.814 173.751 174.700 -0.225 0.000 0.970 42 T CA -0.021 62.041 62.100 -0.062 0.000 0.980 42 T CB -0.065 68.838 68.868 0.059 0.000 0.924 42 T HN 0.250 nan 8.240 nan 0.000 0.456 43 F N 3.552 123.475 119.950 -0.044 0.000 2.371 43 F HA 0.398 4.925 4.527 0.000 0.000 0.363 43 F C 0.380 176.129 175.800 -0.085 0.000 1.122 43 F CA -1.121 56.817 58.000 -0.103 0.000 1.129 43 F CB 0.412 39.334 39.000 -0.129 0.000 1.173 43 F HN 0.286 nan 8.300 nan 0.000 0.489 44 L N 4.930 126.175 121.223 0.036 0.000 2.360 44 L HA 0.345 4.685 4.340 0.000 0.000 0.276 44 L C 0.621 177.501 176.870 0.016 0.000 1.121 44 L CA -0.349 54.481 54.840 -0.015 0.000 0.845 44 L CB 0.431 42.387 42.059 -0.172 0.000 1.143 44 L HN 0.470 nan 8.230 nan 0.000 0.452 45 R N 2.496 123.015 120.500 0.032 0.000 2.893 45 R HA 0.231 4.571 4.340 0.000 0.000 0.243 45 R C -0.058 176.258 176.300 0.027 0.000 1.481 45 R CA -0.039 56.072 56.100 0.018 0.000 1.250 45 R CB 0.323 30.629 30.300 0.011 0.000 1.213 45 R HN 0.623 nan 8.270 nan 0.000 0.609 46 T N -0.341 114.228 114.554 0.025 0.000 2.618 46 T HA 0.408 4.758 4.350 0.000 0.000 0.293 46 T C -0.875 173.853 174.700 0.047 0.000 1.093 46 T CA -0.480 61.647 62.100 0.045 0.000 1.061 46 T CB 1.735 70.644 68.868 0.069 0.000 1.498 46 T HN 0.446 nan 8.240 nan 0.000 0.494 47 T N -0.614 113.979 114.554 0.066 0.000 2.908 47 T HA 0.547 4.897 4.350 0.000 0.000 0.290 47 T C 0.692 175.463 174.700 0.119 0.000 1.034 47 T CA -0.628 61.528 62.100 0.094 0.000 1.010 47 T CB 1.193 70.115 68.868 0.089 0.000 1.068 47 T HN 0.428 nan 8.240 nan 0.000 0.481 48 F N 1.941 121.890 119.950 -0.001 0.000 2.126 48 F HA 0.011 4.538 4.527 0.000 0.000 0.299 48 F C 2.591 178.325 175.800 -0.110 0.000 1.096 48 F CA 2.090 60.067 58.000 -0.039 0.000 1.255 48 F CB -0.801 38.164 39.000 -0.060 0.000 0.997 48 F HN 0.820 nan 8.300 nan 0.000 0.479 49 A N 0.246 123.105 122.820 0.064 0.000 1.908 49 A HA -0.238 4.082 4.320 0.000 0.000 0.218 49 A C 2.084 179.631 177.584 -0.062 0.000 1.181 49 A CA 1.951 53.978 52.037 -0.016 0.000 0.627 49 A CB -0.896 18.192 19.000 0.146 0.000 0.818 49 A HN 0.490 nan 8.150 nan 0.000 0.445 50 N N 0.150 118.846 118.700 -0.006 0.000 2.166 50 N HA -0.118 4.622 4.740 0.000 0.000 0.186 50 N C 1.669 177.182 175.510 0.004 0.000 1.019 50 N CA 1.630 54.695 53.050 0.025 0.000 0.856 50 N CB -0.552 37.982 38.487 0.078 0.000 0.993 50 N HN 0.305 nan 8.380 nan 0.000 0.426 51 V N 0.591 120.458 119.914 -0.079 0.000 2.379 51 V HA -0.109 4.011 4.120 0.000 0.000 0.245 51 V C 2.423 178.358 176.094 -0.264 0.000 1.044 51 V CA 0.918 63.156 62.300 -0.104 0.000 1.036 51 V CB -0.506 31.192 31.823 -0.209 0.000 0.664 51 V HN 0.041 nan 8.190 nan 0.000 0.453 52 V N 0.991 120.622 119.914 -0.472 0.000 2.469 52 V HA -0.252 3.868 4.120 0.000 0.000 0.251 52 V C 2.340 178.301 176.094 -0.221 0.000 1.064 52 V CA 2.036 64.066 62.300 -0.450 0.000 1.066 52 V CB -0.856 30.606 31.823 -0.602 0.000 0.667 52 V HN 0.582 nan 8.190 nan 0.000 0.461 53 N N -0.024 118.598 118.700 -0.131 0.000 2.188 53 N HA -0.097 4.643 4.740 0.000 0.000 0.184 53 N C 1.757 177.228 175.510 -0.064 0.000 1.018 53 N CA 1.140 54.156 53.050 -0.057 0.000 0.858 53 N CB -0.389 38.095 38.487 -0.004 0.000 0.989 53 N HN 0.354 nan 8.380 nan 0.000 0.426 54 V N 0.761 120.642 119.914 -0.056 0.000 2.490 54 V HA -0.230 3.890 4.120 0.000 0.000 0.250 54 V C 2.253 178.271 176.094 -0.126 0.000 1.061 54 V CA 1.048 63.322 62.300 -0.043 0.000 1.064 54 V CB -0.595 31.247 31.823 0.033 0.000 0.670 54 V HN 0.363 nan 8.190 nan 0.000 0.461 55 c N 0.772 119.217 118.600 -0.259 0.000 2.422 55 c HA -0.033 4.537 4.570 0.000 0.000 0.286 55 c C 2.644 176.399 174.090 -0.558 0.000 1.412 55 c CA 0.763 56.742 56.329 -0.583 0.000 1.786 55 c CB -1.690 40.550 42.510 -0.450 0.000 1.835 55 c HN 0.688 nan 8.230 nan 0.000 0.533 56 G N 0.243 108.907 108.800 -0.228 0.000 2.777 56 G HA2 -0.013 3.947 3.960 0.000 0.000 0.211 56 G HA3 -0.013 3.947 3.960 0.000 0.000 0.211 56 G C 0.546 175.437 174.900 -0.016 0.000 1.149 56 G CA 0.019 45.057 45.100 -0.103 0.000 0.785 56 G HN 0.464 nan 8.290 nan 0.000 0.536 57 N N 0.619 119.328 118.700 0.016 0.000 2.371 57 N HA 0.135 4.875 4.740 0.000 0.000 0.243 57 N C 0.471 176.076 175.510 0.159 0.000 1.287 57 N CA -0.267 52.822 53.050 0.065 0.000 0.911 57 N CB 0.331 38.843 38.487 0.042 0.000 1.142 57 N HN 0.127 nan 8.380 nan 0.000 0.451 58 Q N 0.737 120.571 119.800 0.056 0.000 2.308 58 Q HA -0.042 4.298 4.340 0.000 0.000 0.313 58 Q C -0.563 175.419 176.000 -0.029 0.000 1.075 58 Q CA 0.256 56.069 55.803 0.016 0.000 0.995 58 Q CB 0.118 28.833 28.738 -0.037 0.000 1.107 58 Q HN 0.561 nan 8.270 nan 0.000 0.380 59 S N 4.780 120.433 115.700 -0.078 0.000 2.564 59 S HA 0.592 5.062 4.470 0.000 0.000 0.278 59 S C 0.306 174.759 174.600 -0.245 0.000 1.333 59 S CA -0.369 57.628 58.200 -0.338 0.000 1.048 59 S CB 0.221 63.291 63.200 -0.216 0.000 0.900 59 S HN 0.689 nan 8.310 nan 0.000 0.505 60 I N -1.386 119.005 120.570 -0.298 0.000 3.074 60 I HA 0.584 4.754 4.170 0.000 0.000 0.310 60 I C -0.124 175.904 176.117 -0.149 0.000 1.153 60 I CA -1.529 59.663 61.300 -0.179 0.000 0.993 60 I CB 1.876 39.782 38.000 -0.157 0.000 1.237 60 I HN 0.613 nan 8.210 nan 0.000 0.443 61 R N 1.954 122.397 120.500 -0.095 0.000 2.623 61 R HA 0.217 4.557 4.340 0.000 0.000 0.271 61 R C -1.082 175.186 176.300 -0.052 0.000 1.043 61 R CA -0.135 55.929 56.100 -0.060 0.000 1.083 61 R CB 0.489 30.765 30.300 -0.040 0.000 0.974 61 R HN 0.824 nan 8.270 nan 0.000 0.436 62 c N 7.865 126.451 118.600 -0.024 0.000 2.566 62 c HA 0.168 4.738 4.570 0.000 0.000 0.393 62 c C -0.953 173.159 174.090 0.037 0.000 1.309 62 c CA -1.442 54.888 56.329 0.002 0.000 1.801 62 c CB 0.643 43.177 42.510 0.039 0.000 2.493 62 c HN 0.694 nan 8.230 nan 0.000 0.575 63 P HA -0.155 nan 4.420 nan 0.000 0.216 63 P C 0.885 178.344 177.300 0.266 0.000 1.153 63 P CA 1.670 64.833 63.100 0.105 0.000 0.858 63 P CB -0.034 31.696 31.700 0.049 0.000 0.789 64 H N -2.938 116.149 119.070 0.027 0.000 2.551 64 H HA 0.223 4.779 4.556 0.000 0.000 0.271 64 H C 0.133 175.494 175.328 0.054 0.000 0.984 64 H CA -0.092 55.982 56.048 0.044 0.000 1.164 64 H CB 0.145 29.944 29.762 0.062 0.000 1.437 64 H HN 0.097 nan 8.280 nan 0.000 0.550 65 N N 0.827 119.622 118.700 0.158 0.000 2.711 65 N HA 0.078 4.818 4.740 0.000 0.000 0.263 65 N C 0.409 175.954 175.510 0.058 0.000 1.667 65 N CA -0.079 53.028 53.050 0.096 0.000 0.785 65 N CB 0.898 39.444 38.487 0.098 0.000 1.231 65 N HN 0.222 nan 8.380 nan 0.000 0.503 66 R N -0.248 120.280 120.500 0.046 0.000 2.276 66 R HA -0.109 4.231 4.340 0.000 0.000 0.243 66 R C 1.605 177.913 176.300 0.013 0.000 1.161 66 R CA 1.683 57.798 56.100 0.025 0.000 1.007 66 R CB -0.158 30.153 30.300 0.018 0.000 0.867 66 R HN 0.365 nan 8.270 nan 0.000 0.472 67 T N -2.678 111.885 114.554 0.015 0.000 3.086 67 T HA 0.232 4.582 4.350 0.000 0.000 0.250 67 T C 0.664 175.367 174.700 0.006 0.000 1.074 67 T CA -0.106 61.998 62.100 0.008 0.000 0.988 67 T CB 0.142 69.015 68.868 0.008 0.000 0.988 67 T HN -0.047 nan 8.240 nan 0.000 0.530 68 L N 1.462 122.691 121.223 0.009 0.000 2.325 68 L HA 0.574 4.914 4.340 0.000 0.000 0.278 68 L C 0.200 177.063 176.870 -0.011 0.000 1.023 68 L CA -0.911 53.932 54.840 0.005 0.000 0.811 68 L CB 1.330 43.400 42.059 0.018 0.000 1.249 68 L HN 0.027 nan 8.230 nan 0.000 0.431 69 N N 1.544 120.230 118.700 -0.022 0.000 2.299 69 N HA 0.021 4.761 4.740 0.000 0.000 0.246 69 N C -0.050 175.410 175.510 -0.084 0.000 1.254 69 N CA 0.003 53.021 53.050 -0.053 0.000 0.879 69 N CB 0.416 38.876 38.487 -0.044 0.000 1.214 69 N HN 0.626 nan 8.380 nan 0.000 0.510 70 N N -0.148 118.519 118.700 -0.055 0.000 2.380 70 N HA 0.079 4.819 4.740 0.000 0.000 0.255 70 N C -0.145 175.318 175.510 -0.078 0.000 1.158 70 N CA -0.293 52.737 53.050 -0.033 0.000 0.878 70 N CB -0.505 38.014 38.487 0.054 0.000 1.138 70 N HN -0.096 nan 8.380 nan 0.000 0.509 71 c N 0.637 119.096 118.600 -0.236 0.000 2.335 71 c HA 0.523 5.093 4.570 0.000 0.000 0.363 71 c C -0.144 173.575 174.090 -0.619 0.000 1.198 71 c CA -0.284 55.919 56.329 -0.210 0.000 2.279 71 c CB 0.511 42.960 42.510 -0.102 0.000 2.334 71 c HN 0.528 nan 8.230 nan 0.000 0.559 72 H N 0.788 119.832 119.070 -0.043 0.000 3.026 72 H HA 0.342 4.898 4.556 0.000 0.000 0.352 72 H C -0.863 174.421 175.328 -0.073 0.000 1.090 72 H CA -0.509 55.503 56.048 -0.059 0.000 1.268 72 H CB 1.480 31.208 29.762 -0.057 0.000 1.816 72 H HN 0.594 nan 8.280 nan 0.000 0.518 73 R N 1.735 122.213 120.500 -0.037 0.000 2.474 73 R HA 0.325 4.665 4.340 0.000 0.000 0.295 73 R C -0.031 176.161 176.300 -0.180 0.000 0.980 73 R CA -0.525 55.506 56.100 -0.116 0.000 0.934 73 R CB 1.055 31.256 30.300 -0.163 0.000 1.101 73 R HN 0.745 nan 8.270 nan 0.000 0.469 74 S N 2.645 118.140 115.700 -0.342 0.000 2.572 74 S HA 0.090 4.560 4.470 0.000 0.000 0.279 74 S C 0.831 175.354 174.600 -0.128 0.000 1.341 74 S CA -0.504 57.466 58.200 -0.383 0.000 1.043 74 S CB 1.540 64.275 63.200 -0.776 0.000 0.887 74 S HN 0.740 nan 8.310 nan 0.000 0.516 75 R N 0.463 120.880 120.500 -0.137 0.000 2.090 75 R HA 0.244 4.584 4.340 0.000 0.000 0.228 75 R C -0.393 175.628 176.300 -0.464 0.000 1.110 75 R CA 1.168 57.037 56.100 -0.384 0.000 0.973 75 R CB -0.161 29.799 30.300 -0.568 0.000 0.869 75 R HN 0.689 nan 8.270 nan 0.000 0.440 76 F N -1.033 118.996 119.950 0.132 0.000 2.631 76 F HA 0.476 5.003 4.527 0.000 0.000 0.328 76 F C 0.353 175.951 175.800 -0.336 0.000 1.067 76 F CA -1.384 56.620 58.000 0.007 0.000 0.969 76 F CB 0.751 39.720 39.000 -0.051 0.000 1.332 76 F HN -0.407 nan 8.300 nan 0.000 0.490 77 R N 0.747 120.948 120.500 -0.498 0.000 2.641 77 R HA 0.576 4.916 4.340 0.000 0.000 0.269 77 R C -0.903 175.311 176.300 -0.143 0.000 1.074 77 R CA -0.510 55.257 56.100 -0.555 0.000 1.133 77 R CB 1.034 31.008 30.300 -0.542 0.000 1.029 77 R HN 0.565 nan 8.270 nan 0.000 0.488 78 V N -0.249 119.637 119.914 -0.047 0.000 2.823 78 V HA 0.542 4.662 4.120 0.000 0.000 0.312 78 V C -2.641 173.470 176.094 0.030 0.000 1.072 78 V CA -3.165 59.163 62.300 0.047 0.000 0.937 78 V CB 2.037 33.976 31.823 0.193 0.000 1.013 78 V HN 0.569 nan 8.190 nan 0.000 0.430 79 P HA 0.557 nan 4.420 nan 0.000 0.271 79 P C -1.040 176.283 177.300 0.037 0.000 1.218 79 P CA 0.055 63.165 63.100 0.016 0.000 0.780 79 P CB 0.709 32.413 31.700 0.005 0.000 0.901 80 L N 0.642 121.890 121.223 0.043 0.000 2.892 80 L HA 0.780 5.120 4.340 0.000 0.000 0.269 80 L C -1.828 175.093 176.870 0.085 0.000 1.058 80 L CA -1.113 53.768 54.840 0.068 0.000 0.923 80 L CB 0.957 43.060 42.059 0.073 0.000 1.518 80 L HN 0.118 nan 8.230 nan 0.000 0.402 81 L N 0.949 122.252 121.223 0.133 0.000 2.406 81 L HA 0.642 4.982 4.340 0.000 0.000 0.270 81 L C -1.230 175.755 176.870 0.192 0.000 0.982 81 L CA -0.061 54.868 54.840 0.147 0.000 0.843 81 L CB 1.101 43.232 42.059 0.121 0.000 1.225 81 L HN 0.877 nan 8.230 nan 0.000 0.412 82 H N 4.040 123.153 119.070 0.072 0.000 2.473 82 H HA 0.644 5.200 4.556 0.000 0.000 0.327 82 H C -1.114 174.252 175.328 0.064 0.000 1.105 82 H CA -0.204 55.866 56.048 0.037 0.000 1.280 82 H CB 1.171 30.946 29.762 0.023 0.000 1.450 82 H HN 0.808 nan 8.280 nan 0.000 0.492 83 c N 5.125 123.342 118.600 -0.639 0.000 2.345 83 c HA 0.383 4.953 4.570 0.000 0.000 0.323 83 c C -0.770 173.180 174.090 -0.234 0.000 1.276 83 c CA -0.838 55.324 56.329 -0.278 0.000 1.543 83 c CB 0.523 42.877 42.510 -0.260 0.000 2.211 83 c HN 0.776 nan 8.230 nan 0.000 0.493 84 D N 2.244 122.700 120.400 0.092 0.000 2.391 84 D HA 0.305 4.945 4.640 0.000 0.000 0.245 84 D C -0.428 175.931 176.300 0.099 0.000 1.069 84 D CA -0.346 53.733 54.000 0.133 0.000 0.831 84 D CB 1.991 42.872 40.800 0.136 0.000 1.204 84 D HN 0.404 nan 8.370 nan 0.000 0.503 85 L N 3.381 124.584 121.223 -0.033 0.000 2.477 85 L HA 0.114 4.454 4.340 0.000 0.000 0.272 85 L C 0.937 177.673 176.870 -0.223 0.000 1.157 85 L CA 0.497 55.090 54.840 -0.412 0.000 0.889 85 L CB 0.157 42.051 42.059 -0.274 0.000 1.158 85 L HN 0.484 nan 8.230 nan 0.000 0.473 86 I N 3.434 123.848 120.570 -0.261 0.000 2.406 86 I HA -0.088 4.082 4.170 0.000 0.000 0.249 86 I C 0.504 176.557 176.117 -0.106 0.000 1.122 86 I CA 0.586 61.809 61.300 -0.128 0.000 1.431 86 I CB -0.156 37.782 38.000 -0.102 0.000 1.087 86 I HN 0.813 nan 8.210 nan 0.000 0.424 87 N N 1.253 119.869 118.700 -0.141 0.000 3.012 87 N HA 0.162 4.902 4.740 0.000 0.000 0.270 87 N C -2.096 173.365 175.510 -0.081 0.000 1.469 87 N CA -1.905 51.092 53.050 -0.088 0.000 0.928 87 N CB 0.042 38.485 38.487 -0.074 0.000 1.219 87 N HN 0.111 nan 8.380 nan 0.000 0.492 88 P HA -0.039 nan 4.420 nan 0.000 0.228 88 P C 1.123 178.416 177.300 -0.011 0.000 1.151 88 P CA 0.753 63.832 63.100 -0.034 0.000 0.770 88 P CB -0.056 31.635 31.700 -0.016 0.000 0.786 89 G N -0.076 108.716 108.800 -0.013 0.000 2.920 89 G HA2 0.216 4.176 3.960 0.000 0.000 0.208 89 G HA3 0.216 4.176 3.960 0.000 0.000 0.208 89 G C 0.688 175.589 174.900 0.001 0.000 1.159 89 G CA 0.126 45.225 45.100 -0.002 0.000 0.784 89 G HN 0.445 nan 8.290 nan 0.000 0.535 90 A N 0.106 122.924 122.820 -0.004 0.000 2.546 90 A HA 0.276 4.596 4.320 0.000 0.000 0.243 90 A C 1.163 178.763 177.584 0.026 0.000 1.063 90 A CA 0.064 52.105 52.037 0.006 0.000 0.757 90 A CB 0.290 19.289 19.000 -0.003 0.000 0.991 90 A HN 0.432 nan 8.150 nan 0.000 0.503 91 Q N 0.865 120.682 119.800 0.029 0.000 2.451 91 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 91 Q C 0.315 176.353 176.000 0.063 0.000 0.947 91 Q CA 0.868 56.694 55.803 0.038 0.000 0.937 91 Q CB -0.029 28.725 28.738 0.027 0.000 1.025 91 Q HN 0.970 nan 8.270 nan 0.000 0.511 92 N N -1.065 117.680 118.700 0.074 0.000 3.179 92 N HA 0.094 4.834 4.740 0.000 0.000 0.250 92 N C -0.047 175.522 175.510 0.098 0.000 1.507 92 N CA -0.513 52.602 53.050 0.108 0.000 0.883 92 N CB 0.440 38.990 38.487 0.104 0.000 1.435 92 N HN 0.005 nan 8.380 nan 0.000 0.532 93 I N -1.865 118.771 120.570 0.110 0.000 3.686 93 I HA 0.140 4.310 4.170 0.000 0.000 0.308 93 I C 0.944 177.102 176.117 0.069 0.000 1.254 93 I CA -0.106 61.249 61.300 0.091 0.000 1.175 93 I CB -0.155 37.895 38.000 0.084 0.000 1.009 93 I HN 0.310 nan 8.210 nan 0.000 0.459 94 S N 2.079 117.815 115.700 0.060 0.000 2.353 94 S HA -0.200 4.270 4.470 0.000 0.000 0.222 94 S C 1.104 175.729 174.600 0.041 0.000 1.035 94 S CA 1.883 60.111 58.200 0.045 0.000 1.025 94 S CB -0.425 62.799 63.200 0.039 0.000 0.902 94 S HN 0.714 nan 8.310 nan 0.000 0.440 95 N N 0.130 118.854 118.700 0.039 0.000 2.726 95 N HA 0.227 4.967 4.740 0.000 0.000 0.253 95 N C -1.793 173.732 175.510 0.024 0.000 1.530 95 N CA -0.319 52.751 53.050 0.034 0.000 0.772 95 N CB 0.102 38.602 38.487 0.021 0.000 1.220 95 N HN 0.110 nan 8.380 nan 0.000 0.508 96 c N 2.048 120.681 118.600 0.054 0.000 2.566 96 c HA 0.404 4.974 4.570 0.000 0.000 0.393 96 c C 0.651 174.733 174.090 -0.012 0.000 1.309 96 c CA -0.516 55.820 56.329 0.012 0.000 1.801 96 c CB -1.055 41.561 42.510 0.177 0.000 2.493 96 c HN 0.371 nan 8.230 nan 0.000 0.575 97 R N 2.467 122.856 120.500 -0.184 0.000 2.514 97 R HA 0.593 4.933 4.340 0.000 0.000 0.301 97 R C -1.464 174.629 176.300 -0.344 0.000 0.962 97 R CA -0.442 55.589 56.100 -0.115 0.000 0.882 97 R CB 1.519 31.779 30.300 -0.065 0.000 1.143 97 R HN 0.643 nan 8.270 nan 0.000 0.452 98 Y N -0.066 120.240 120.300 0.009 0.000 2.536 98 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 98 Y C 0.063 175.967 175.900 0.006 0.000 1.000 98 Y CA -0.902 57.201 58.100 0.004 0.000 1.051 98 Y CB 2.200 40.659 38.460 -0.000 0.000 1.259 98 Y HN 0.650 nan 8.280 nan 0.000 0.468 99 A N 1.388 124.296 122.820 0.145 0.000 2.306 99 A HA 0.563 4.883 4.320 0.000 0.000 0.314 99 A C -1.181 176.474 177.584 0.118 0.000 1.164 99 A CA -0.706 51.392 52.037 0.102 0.000 0.822 99 A CB 0.195 19.238 19.000 0.072 0.000 1.130 99 A HN 0.790 nan 8.150 nan 0.000 0.496 100 D N 1.106 121.561 120.400 0.090 0.000 2.280 100 D HA 0.450 5.090 4.640 0.000 0.000 0.243 100 D C -0.187 176.164 176.300 0.085 0.000 1.129 100 D CA 0.143 54.191 54.000 0.080 0.000 0.848 100 D CB 0.848 41.682 40.800 0.058 0.000 1.107 100 D HN 0.412 nan 8.370 nan 0.000 0.471 101 R N 3.515 124.081 120.500 0.109 0.000 2.587 101 R HA 0.265 4.605 4.340 0.000 0.000 0.283 101 R C -2.468 173.903 176.300 0.118 0.000 1.472 101 R CA -1.558 54.616 56.100 0.125 0.000 1.578 101 R CB 1.051 31.465 30.300 0.189 0.000 1.130 101 R HN 0.364 nan 8.270 nan 0.000 0.602 102 P HA 0.240 nan 4.420 nan 0.000 0.271 102 P C 0.005 177.336 177.300 0.051 0.000 1.218 102 P CA 0.154 63.291 63.100 0.062 0.000 0.780 102 P CB 1.777 33.500 31.700 0.039 0.000 0.901 103 G N 1.603 110.429 108.800 0.043 0.000 2.428 103 G HA2 0.543 4.503 3.960 0.000 0.000 0.305 103 G HA3 0.543 4.503 3.960 0.000 0.000 0.305 103 G C -1.735 173.172 174.900 0.011 0.000 1.260 103 G CA -0.765 44.349 45.100 0.024 0.000 0.853 103 G HN 0.427 nan 8.290 nan 0.000 0.480 104 R N -0.258 120.235 120.500 -0.011 0.000 2.510 104 R HA 0.739 5.079 4.340 0.000 0.000 0.287 104 R C -0.373 175.880 176.300 -0.078 0.000 1.084 104 R CA -0.522 55.554 56.100 -0.040 0.000 0.934 104 R CB 2.109 32.373 30.300 -0.060 0.000 1.201 104 R HN 0.634 nan 8.270 nan 0.000 0.431 105 R N 1.920 122.373 120.500 -0.079 0.000 2.764 105 R HA 0.480 4.820 4.340 0.000 0.000 0.270 105 R C -0.855 175.382 176.300 -0.105 0.000 1.014 105 R CA -0.977 55.066 56.100 -0.095 0.000 0.904 105 R CB 1.446 31.754 30.300 0.014 0.000 1.236 105 R HN 0.232 nan 8.270 nan 0.000 0.466 106 F N 1.074 121.032 119.950 0.012 0.000 2.403 106 F HA 0.298 4.825 4.527 -0.000 0.000 0.320 106 F C 0.358 176.169 175.800 0.019 0.000 1.176 106 F CA 0.072 58.045 58.000 -0.045 0.000 1.206 106 F CB 0.429 39.371 39.000 -0.096 0.000 1.235 106 F HN 0.374 nan 8.300 nan 0.000 0.565 107 Y N -1.753 118.644 120.300 0.162 0.000 2.576 107 Y HA 0.816 5.366 4.550 -0.000 0.000 0.346 107 Y C -1.639 174.275 175.900 0.022 0.000 1.018 107 Y CA -1.957 56.171 58.100 0.047 0.000 1.050 107 Y CB 0.886 39.356 38.460 0.017 0.000 1.280 107 Y HN 0.264 nan 8.280 nan 0.000 0.474 108 V N 3.549 123.582 119.914 0.198 0.000 2.483 108 V HA 0.627 4.747 4.120 0.000 0.000 0.297 108 V C -0.509 175.644 176.094 0.100 0.000 1.027 108 V CA -0.735 61.615 62.300 0.084 0.000 0.855 108 V CB 1.272 33.076 31.823 -0.031 0.000 0.995 108 V HN 0.899 nan 8.190 nan 0.000 0.424 109 V N 1.889 121.882 119.914 0.132 0.000 2.815 109 V HA 1.011 5.131 4.120 0.000 0.000 0.314 109 V C 0.224 176.351 176.094 0.055 0.000 1.064 109 V CA -0.959 61.362 62.300 0.035 0.000 0.952 109 V CB 1.804 33.584 31.823 -0.070 0.000 1.020 109 V HN 0.988 nan 8.190 nan 0.000 0.439 110 A N 2.055 124.896 122.820 0.035 0.000 2.290 110 A HA 0.737 5.057 4.320 0.000 0.000 0.310 110 A C -0.124 177.476 177.584 0.027 0.000 1.202 110 A CA -0.312 51.779 52.037 0.090 0.000 0.837 110 A CB 0.359 19.440 19.000 0.135 0.000 1.139 110 A HN 1.075 nan 8.150 nan 0.000 0.509 111 c N 1.514 120.166 118.600 0.086 0.000 2.529 111 c HA 0.886 5.456 4.570 0.000 0.000 0.329 111 c C -0.140 173.960 174.090 0.018 0.000 1.194 111 c CA -0.334 55.976 56.329 -0.033 0.000 1.779 111 c CB 1.614 44.022 42.510 -0.170 0.000 2.322 111 c HN 0.999 nan 8.230 nan 0.000 0.500 112 D N 0.063 120.459 120.400 -0.007 0.000 2.643 112 D HA 0.276 4.916 4.640 0.000 0.000 0.283 112 D C -1.233 175.081 176.300 0.022 0.000 1.242 112 D CA -0.410 53.603 54.000 0.023 0.000 0.863 112 D CB 1.189 42.010 40.800 0.034 0.000 1.382 112 D HN 0.509 nan 8.370 nan 0.000 0.444 113 N N 0.768 119.488 118.700 0.033 0.000 2.492 113 N HA 0.132 4.872 4.740 0.000 0.000 0.260 113 N C 0.187 175.729 175.510 0.054 0.000 1.215 113 N CA -0.013 53.061 53.050 0.041 0.000 0.923 113 N CB 0.679 39.189 38.487 0.038 0.000 1.092 113 N HN 0.347 nan 8.380 nan 0.000 0.448 114 R N 0.408 120.951 120.500 0.071 0.000 2.811 114 R HA 0.068 4.408 4.340 0.000 0.000 0.265 114 R C 0.069 176.414 176.300 0.076 0.000 1.026 114 R CA -0.228 55.926 56.100 0.091 0.000 1.142 114 R CB 0.448 30.817 30.300 0.116 0.000 1.027 114 R HN 0.441 nan 8.270 nan 0.000 0.465 115 D N 1.379 121.829 120.400 0.083 0.000 2.313 115 D HA 0.085 4.725 4.640 0.000 0.000 0.247 115 D C -1.372 174.966 176.300 0.062 0.000 1.094 115 D CA -2.333 51.709 54.000 0.069 0.000 0.925 115 D CB 1.245 42.093 40.800 0.079 0.000 1.188 115 D HN 0.380 nan 8.370 nan 0.000 0.430 116 P HA -0.103 nan 4.420 nan 0.000 0.221 116 P C 0.922 178.247 177.300 0.042 0.000 1.145 116 P CA 0.939 64.063 63.100 0.041 0.000 0.795 116 P CB 0.272 31.990 31.700 0.030 0.000 0.775 117 R N -0.771 119.757 120.500 0.047 0.000 2.275 117 R HA 0.064 4.404 4.340 0.000 0.000 0.199 117 R C 0.648 176.984 176.300 0.061 0.000 0.989 117 R CA 0.153 56.282 56.100 0.048 0.000 1.016 117 R CB -0.169 30.159 30.300 0.047 0.000 0.918 117 R HN 0.275 nan 8.270 nan 0.000 0.473 118 D N 0.431 120.876 120.400 0.075 0.000 2.358 118 D HA -0.010 4.630 4.640 0.000 0.000 0.244 118 D C -0.099 176.251 176.300 0.083 0.000 1.163 118 D CA 0.117 54.171 54.000 0.089 0.000 0.945 118 D CB 1.198 42.071 40.800 0.122 0.000 1.152 118 D HN -0.097 nan 8.370 nan 0.000 0.451 119 S N 1.091 116.847 115.700 0.093 0.000 2.558 119 S HA 0.007 4.477 4.470 0.000 0.000 0.293 119 S C -1.495 173.154 174.600 0.081 0.000 1.292 119 S CA -0.949 57.299 58.200 0.080 0.000 1.063 119 S CB 0.613 63.876 63.200 0.105 0.000 0.831 119 S HN 0.258 nan 8.310 nan 0.000 0.499 120 P HA 0.073 nan 4.420 nan 0.000 0.245 120 P C 0.606 177.906 177.300 -0.000 0.000 1.212 120 P CA 0.157 63.274 63.100 0.028 0.000 0.774 120 P CB 0.178 31.885 31.700 0.011 0.000 0.999 121 R N -1.110 119.359 120.500 -0.052 0.000 2.276 121 R HA 0.099 4.439 4.340 0.000 0.000 0.196 121 R C 0.069 176.210 176.300 -0.266 0.000 0.961 121 R CA 0.312 56.294 56.100 -0.196 0.000 1.024 121 R CB -0.609 29.490 30.300 -0.334 0.000 0.940 121 R HN 0.306 nan 8.270 nan 0.000 0.480 122 Y N 1.316 121.663 120.300 0.079 0.000 2.555 122 Y HA 0.288 4.838 4.550 0.000 0.000 0.326 122 Y C -1.460 174.479 175.900 0.067 0.000 0.984 122 Y CA -2.920 55.234 58.100 0.089 0.000 1.298 122 Y CB 1.614 40.178 38.460 0.174 0.000 1.094 122 Y HN -0.093 nan 8.280 nan 0.000 0.500 123 P HA -0.085 nan 4.420 nan 0.000 0.220 123 P C 0.063 177.417 177.300 0.089 0.000 1.148 123 P CA 1.032 64.195 63.100 0.105 0.000 0.803 123 P CB 0.995 32.734 31.700 0.066 0.000 0.782 124 V N 1.143 121.108 119.914 0.084 0.000 2.588 124 V HA 0.359 4.479 4.120 0.000 0.000 0.304 124 V C 0.099 176.184 176.094 -0.014 0.000 1.042 124 V CA -0.819 61.493 62.300 0.019 0.000 0.877 124 V CB 2.472 34.277 31.823 -0.030 0.000 0.996 124 V HN -0.084 nan 8.190 nan 0.000 0.425 125 V N 2.952 122.844 119.914 -0.036 0.000 3.078 125 V HA 0.785 4.905 4.120 0.000 0.000 0.311 125 V C -2.830 173.148 176.094 -0.194 0.000 1.138 125 V CA -2.657 59.581 62.300 -0.104 0.000 1.007 125 V CB 2.396 34.287 31.823 0.113 0.000 1.045 125 V HN 0.658 nan 8.190 nan 0.000 0.432 126 P HA 0.267 nan 4.420 nan 0.000 0.276 126 P C 0.270 177.313 177.300 -0.428 0.000 1.230 126 P CA 0.158 62.914 63.100 -0.574 0.000 0.776 126 P CB 1.685 32.727 31.700 -1.098 0.000 0.888 127 V N -1.226 118.528 119.914 -0.267 0.000 3.398 127 V HA 0.385 4.505 4.120 0.000 0.000 0.298 127 V C 0.342 176.555 176.094 0.198 0.000 1.496 127 V CA 0.268 62.573 62.300 0.009 0.000 1.044 127 V CB -0.768 31.096 31.823 0.070 0.000 0.880 127 V HN 0.731 nan 8.190 nan 0.000 0.443 128 H N -0.057 118.985 119.070 -0.048 0.000 3.121 128 H HA 0.435 4.991 4.556 -0.000 0.000 0.337 128 H C -2.257 173.152 175.328 0.134 0.000 1.198 128 H CA -0.663 55.489 56.048 0.174 0.000 1.274 128 H CB 2.627 32.458 29.762 0.114 0.000 1.954 128 H HN 0.206 nan 8.280 nan 0.000 0.531 129 L N 4.498 125.557 121.223 -0.274 0.000 2.268 129 L HA 0.167 4.507 4.340 0.000 0.000 0.289 129 L C 0.729 177.229 176.870 -0.617 0.000 1.064 129 L CA 0.387 55.013 54.840 -0.356 0.000 0.824 129 L CB 0.551 42.178 42.059 -0.720 0.000 1.202 129 L HN 0.781 nan 8.230 nan 0.000 0.433 130 D N 1.986 122.186 120.400 -0.334 0.000 2.091 130 D HA -0.023 4.617 4.640 0.000 0.000 0.199 130 D C 0.315 176.393 176.300 -0.370 0.000 0.980 130 D CA 1.381 55.242 54.000 -0.232 0.000 0.831 130 D CB 0.470 41.227 40.800 -0.071 0.000 0.987 130 D HN 0.583 nan 8.370 nan 0.000 0.460 131 T N -2.213 112.143 114.554 -0.330 0.000 2.722 131 T HA 0.411 4.761 4.350 0.000 0.000 0.314 131 T C -1.620 172.988 174.700 -0.153 0.000 1.675 131 T CA -0.445 61.433 62.100 -0.369 0.000 1.003 131 T CB 0.920 69.365 68.868 -0.705 0.000 1.602 131 T HN 0.064 nan 8.240 nan 0.000 0.496 132 T N 0.769 115.263 114.554 -0.099 0.000 2.912 132 T HA 0.869 5.219 4.350 0.000 0.000 0.288 132 T C -0.329 174.380 174.700 0.016 0.000 1.030 132 T CA -0.703 61.400 62.100 0.005 0.000 1.020 132 T CB 1.096 69.964 68.868 0.001 0.000 1.056 132 T HN 0.588 nan 8.240 nan 0.000 0.480 133 I N 0.000 120.629 120.570 0.098 0.000 2.984 133 I HA 0.000 4.170 4.170 0.000 0.000 0.288 133 I CA 0.000 61.372 61.300 0.121 0.000 1.566 133 I CB 0.000 38.068 38.000 0.114 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494