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 1lsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 2 V N 5.120 125.034 119.914 0.001 0.000 2.334 2 V HA 0.360 nan 4.120 nan 0.000 0.267 2 V C -0.562 175.563 176.094 0.051 0.000 1.040 2 V CA -0.544 61.813 62.300 0.095 0.000 0.866 2 V CB -0.823 31.052 31.823 0.087 0.000 1.019 2 V HN 0.315 8.483 8.190 -0.037 0.000 0.468 3 F N 8.793 128.787 119.950 0.073 0.000 2.429 3 F HA -0.073 nan 4.527 nan 0.000 0.348 3 F C 0.693 176.473 175.800 -0.033 0.000 1.109 3 F CA 0.837 58.826 58.000 -0.017 0.000 1.232 3 F CB 1.146 40.070 39.000 -0.127 0.000 1.157 3 F HN 0.582 9.083 8.300 0.504 0.102 0.564 4 G N 2.292 111.147 108.800 0.092 0.000 2.594 4 G HA2 0.072 nan 3.960 nan 0.000 0.243 4 G HA3 0.072 nan 3.960 nan 0.000 0.243 4 G C -0.295 174.498 174.900 -0.178 0.000 1.229 4 G CA -0.744 44.381 45.100 0.042 0.000 0.843 4 G HN 0.158 8.738 8.290 0.030 -0.272 0.578 5 R N 1.140 121.527 120.500 -0.187 0.000 2.094 5 R HA -0.344 nan 4.340 nan 0.000 0.239 5 R C 1.943 178.118 176.300 -0.208 0.000 1.137 5 R CA 3.686 59.573 56.100 -0.354 0.000 0.943 5 R CB 0.001 30.393 30.300 0.154 0.000 0.850 5 R HN 0.419 8.727 8.270 0.063 0.000 0.433 6 c N -1.403 117.164 118.600 -0.055 0.000 2.440 6 c HA -0.072 nan 4.570 nan 0.000 0.278 6 c C 2.348 176.426 174.090 -0.021 0.000 1.295 6 c CA 1.974 58.291 56.329 -0.020 0.000 1.738 6 c CB -1.751 40.764 42.510 0.009 0.000 1.987 6 c HN 0.300 8.521 8.230 -0.014 0.000 0.492 7 E N 0.958 121.159 120.200 0.002 0.000 2.058 7 E HA -0.306 nan 4.350 nan 0.000 0.194 7 E C 2.003 178.665 176.600 0.103 0.000 0.997 7 E CA 3.113 59.562 56.400 0.081 0.000 0.801 7 E CB -0.371 29.402 29.700 0.123 0.000 0.746 7 E HN 0.012 8.370 8.360 -0.003 0.000 0.450 8 L N -0.728 120.466 121.223 -0.048 0.000 2.109 8 L HA -0.246 nan 4.340 nan 0.000 0.207 8 L C 1.548 178.261 176.870 -0.262 0.000 1.086 8 L CA 2.735 57.356 54.840 -0.364 0.000 0.760 8 L CB -0.494 41.158 42.059 -0.678 0.000 0.910 8 L HN -0.100 8.061 8.230 -0.115 0.000 0.437 9 A N -0.952 121.764 122.820 -0.173 0.000 1.892 9 A HA -0.476 nan 4.320 nan 0.000 0.218 9 A C 1.802 179.355 177.584 -0.052 0.000 1.188 9 A CA 3.301 55.289 52.037 -0.080 0.000 0.631 9 A CB -1.187 17.801 19.000 -0.020 0.000 0.822 9 A HN 0.162 8.192 8.150 -0.201 0.000 0.447 10 A N -1.868 120.933 122.820 -0.031 0.000 1.873 10 A HA -0.416 nan 4.320 nan 0.000 0.218 10 A C 1.809 179.386 177.584 -0.012 0.000 1.193 10 A CA 3.108 55.138 52.037 -0.011 0.000 0.629 10 A CB -0.821 18.186 19.000 0.012 0.000 0.826 10 A HN 0.137 8.270 8.150 -0.028 0.000 0.447 11 A N -2.273 120.546 122.820 -0.001 0.000 1.902 11 A HA -0.349 nan 4.320 nan 0.000 0.217 11 A C 2.260 179.888 177.584 0.073 0.000 1.181 11 A CA 3.027 55.098 52.037 0.058 0.000 0.623 11 A CB -0.738 18.282 19.000 0.033 0.000 0.818 11 A HN -0.372 7.774 8.150 -0.007 0.000 0.443 12 M N -1.764 117.787 119.600 -0.082 0.000 2.132 12 M HA -0.442 nan 4.480 nan 0.000 0.263 12 M C 1.988 178.223 176.300 -0.108 0.000 1.065 12 M CA 4.013 59.226 55.300 -0.146 0.000 1.122 12 M CB 0.021 32.498 32.600 -0.205 0.000 1.365 12 M HN 0.115 8.318 8.290 -0.128 0.011 0.411 13 K N -0.240 120.121 120.400 -0.065 0.000 2.009 13 K HA -0.386 nan 4.320 nan 0.000 0.210 13 K C 2.737 179.305 176.600 -0.054 0.000 1.049 13 K CA 3.581 59.841 56.287 -0.045 0.000 0.929 13 K CB -0.218 32.269 32.500 -0.021 0.000 0.714 13 K HN 0.169 8.384 8.250 -0.057 0.000 0.440 14 R N -1.333 119.126 120.500 -0.068 0.000 2.096 14 R HA -0.253 nan 4.340 nan 0.000 0.235 14 R C 2.073 178.257 176.300 -0.193 0.000 1.127 14 R CA 2.596 58.619 56.100 -0.128 0.000 0.968 14 R CB -0.052 30.149 30.300 -0.165 0.000 0.861 14 R HN -0.201 8.037 8.270 -0.053 0.000 0.440 15 H N -4.138 114.863 119.070 -0.115 0.000 2.556 15 H HA 0.074 nan 4.556 nan 0.000 0.273 15 H C -0.086 175.134 175.328 -0.179 0.000 1.030 15 H CA 0.728 56.688 56.048 -0.146 0.000 1.156 15 H CB -0.142 29.510 29.762 -0.184 0.000 1.326 15 H HN -0.321 7.949 8.280 -0.016 0.000 0.609 16 G N -1.894 106.866 108.800 -0.066 0.000 2.136 16 G HA2 -0.419 nan 3.960 nan 0.000 0.242 16 G HA3 -0.419 nan 3.960 nan 0.000 0.242 16 G C -0.165 174.667 174.900 -0.113 0.000 0.989 16 G CA 0.832 45.895 45.100 -0.062 0.000 0.682 16 G HN 0.226 8.262 8.290 -0.064 0.216 0.522 17 L N -1.314 119.750 121.223 -0.266 0.000 2.341 17 L HA -0.092 nan 4.340 nan 0.000 0.214 17 L C -0.276 176.491 176.870 -0.173 0.000 1.115 17 L CA 0.484 55.028 54.840 -0.493 0.000 0.820 17 L CB 0.053 41.433 42.059 -1.131 0.000 0.944 17 L HN -0.255 7.822 8.230 -0.255 0.000 0.452 18 D N -0.963 119.427 120.400 -0.017 0.000 2.502 18 D HA -0.312 nan 4.640 nan 0.000 0.249 18 D C 0.184 176.588 176.300 0.173 0.000 1.188 18 D CA 1.214 55.293 54.000 0.131 0.000 0.890 18 D CB -1.429 39.417 40.800 0.076 0.000 1.140 18 D HN -0.285 8.036 8.370 -0.081 0.000 0.505 19 N N -2.352 116.495 118.700 0.246 0.000 2.753 19 N HA -0.531 nan 4.740 nan 0.000 0.251 19 N C -0.760 174.876 175.510 0.211 0.000 1.097 19 N CA 1.502 54.667 53.050 0.191 0.000 0.786 19 N CB -1.482 37.060 38.487 0.092 0.000 1.137 19 N HN 0.199 8.770 8.380 0.318 0.000 0.566 20 Y N 2.514 122.948 120.300 0.224 0.000 2.496 20 Y HA -0.265 nan 4.550 nan 0.000 0.334 20 Y C 0.009 176.117 175.900 0.347 0.000 1.080 20 Y CA 1.755 59.969 58.100 0.191 0.000 1.355 20 Y CB 0.331 38.819 38.460 0.046 0.000 1.193 20 Y HN -0.007 8.418 8.280 0.489 0.148 0.523 21 R N 6.166 126.519 120.500 -0.245 0.000 3.627 21 R HA -0.505 nan 4.340 nan 0.000 0.281 21 R C -0.497 175.812 176.300 0.014 0.000 1.140 21 R CA 0.951 57.024 56.100 -0.044 0.000 0.761 21 R CB -2.628 27.772 30.300 0.168 0.000 1.181 21 R HN 0.973 8.838 8.270 -0.674 0.000 0.472 22 G N -6.333 102.441 108.800 -0.043 0.000 2.176 22 G HA2 -0.388 nan 3.960 nan 0.000 0.253 22 G HA3 -0.388 nan 3.960 nan 0.000 0.253 22 G C -0.401 174.359 174.900 -0.232 0.000 0.979 22 G CA 0.074 45.074 45.100 -0.166 0.000 0.641 22 G HN -0.201 8.051 8.290 -0.025 0.023 0.530 23 Y N 1.952 122.316 120.300 0.108 0.000 2.454 23 Y HA 0.023 nan 4.550 nan 0.000 0.345 23 Y C -0.401 175.612 175.900 0.190 0.000 0.970 23 Y CA -2.184 55.947 58.100 0.050 0.000 1.204 23 Y CB -0.435 37.894 38.460 -0.218 0.000 1.122 23 Y HN -0.506 7.819 8.280 0.373 0.178 0.514 24 S N 4.097 119.927 115.700 0.217 0.000 2.560 24 S HA -0.223 nan 4.470 nan 0.000 0.276 24 S C 0.986 175.772 174.600 0.309 0.000 1.350 24 S CA 0.294 58.628 58.200 0.223 0.000 1.024 24 S CB 1.191 64.482 63.200 0.152 0.000 0.864 24 S HN 0.042 8.429 8.310 0.129 0.000 0.536 25 L N 2.698 124.096 121.223 0.291 0.000 2.081 25 L HA -0.253 nan 4.340 nan 0.000 0.212 25 L C 1.546 178.572 176.870 0.260 0.000 1.080 25 L CA 2.715 57.737 54.840 0.302 0.000 0.754 25 L CB -0.076 42.084 42.059 0.169 0.000 0.893 25 L HN 0.505 8.867 8.230 0.221 0.000 0.433 26 G N -2.910 106.024 108.800 0.224 0.000 2.422 26 G HA2 -0.447 nan 3.960 nan 0.000 0.218 26 G HA3 -0.447 nan 3.960 nan 0.000 0.218 26 G C 0.774 175.803 174.900 0.215 0.000 1.146 26 G CA 2.279 47.534 45.100 0.259 0.000 0.769 26 G HN 0.182 8.807 8.290 0.204 -0.212 0.547 27 N N 2.486 121.277 118.700 0.152 0.000 2.084 27 N HA -0.262 nan 4.740 nan 0.000 0.190 27 N C 2.146 177.537 175.510 -0.198 0.000 1.030 27 N CA 3.498 56.583 53.050 0.057 0.000 0.849 27 N CB -0.159 38.300 38.487 -0.045 0.000 1.012 27 N HN -0.518 7.849 8.380 0.168 0.114 0.423 28 W N -0.925 120.319 121.300 -0.093 0.000 2.388 28 W HA -0.250 nan 4.660 nan 0.000 0.294 28 W C 2.156 178.543 176.519 -0.221 0.000 1.212 28 W CA 3.765 60.960 57.345 -0.250 0.000 1.271 28 W CB -0.136 29.185 29.460 -0.232 0.000 1.126 28 W HN -0.656 7.453 8.180 -0.119 0.000 0.535 29 V N -0.273 119.682 119.914 0.068 0.000 2.307 29 V HA -0.541 nan 4.120 nan 0.000 0.245 29 V C 1.811 177.751 176.094 -0.257 0.000 1.045 29 V CA 4.655 66.951 62.300 -0.006 0.000 1.024 29 V CB -1.002 30.885 31.823 0.107 0.000 0.651 29 V HN 0.158 8.436 8.190 0.148 0.000 0.449 30 c N -0.345 117.946 118.600 -0.516 0.000 2.413 30 c HA -0.436 nan 4.570 nan 0.000 0.276 30 c C 1.609 175.383 174.090 -0.526 0.000 1.236 30 c CA 3.986 59.694 56.329 -1.035 0.000 1.735 30 c CB -2.390 39.782 42.510 -0.562 0.000 2.031 30 c HN 0.007 8.086 8.230 -0.252 0.000 0.474 31 A N -0.444 122.258 122.820 -0.198 0.000 1.877 31 A HA -0.375 nan 4.320 nan 0.000 0.216 31 A C 1.696 179.173 177.584 -0.179 0.000 1.186 31 A CA 3.256 55.224 52.037 -0.114 0.000 0.620 31 A CB -0.808 18.036 19.000 -0.259 0.000 0.822 31 A HN -0.077 7.989 8.150 -0.140 0.000 0.443 32 A N -1.738 120.970 122.820 -0.186 0.000 1.917 32 A HA -0.370 nan 4.320 nan 0.000 0.219 32 A C 2.017 179.476 177.584 -0.209 0.000 1.182 32 A CA 3.080 55.060 52.037 -0.095 0.000 0.633 32 A CB -0.809 18.223 19.000 0.053 0.000 0.819 32 A HN -0.096 7.947 8.150 -0.178 0.000 0.448 33 K N -0.423 119.669 120.400 -0.513 0.000 2.044 33 K HA -0.295 nan 4.320 nan 0.000 0.210 33 K C 2.577 178.718 176.600 -0.765 0.000 1.049 33 K CA 2.531 58.148 56.287 -1.118 0.000 0.927 33 K CB -0.173 31.296 32.500 -1.717 0.000 0.713 33 K HN -0.143 7.859 8.250 -0.413 0.000 0.443 34 F N -4.233 115.529 119.950 -0.314 0.000 2.698 34 F HA 0.050 nan 4.527 nan 0.000 0.295 34 F C 1.641 177.385 175.800 -0.093 0.000 1.124 34 F CA 1.376 59.271 58.000 -0.175 0.000 1.426 34 F CB 0.052 38.973 39.000 -0.131 0.000 1.120 34 F HN -0.433 7.535 8.300 -0.553 0.000 0.583 35 E N -1.592 118.649 120.200 0.068 0.000 2.051 35 E HA -0.084 nan 4.350 nan 0.000 0.189 35 E C 1.311 177.938 176.600 0.044 0.000 0.979 35 E CA 2.347 58.797 56.400 0.084 0.000 0.803 35 E CB 0.744 30.504 29.700 0.101 0.000 0.761 35 E HN 0.090 8.447 8.360 -0.004 0.000 0.451 36 S N -5.121 110.575 115.700 -0.007 0.000 2.728 36 S HA 0.084 nan 4.470 nan 0.000 0.257 36 S C 0.158 174.736 174.600 -0.036 0.000 1.060 36 S CA -0.125 58.078 58.200 0.004 0.000 1.126 36 S CB 2.745 65.971 63.200 0.042 0.000 1.099 36 S HN -0.196 8.083 8.310 -0.052 0.000 0.617 37 N N 2.765 121.364 118.700 -0.168 0.000 2.735 37 N HA -0.293 nan 4.740 nan 0.000 0.248 37 N C -0.982 174.429 175.510 -0.165 0.000 1.083 37 N CA 1.115 53.987 53.050 -0.297 0.000 0.703 37 N CB -1.202 37.205 38.487 -0.133 0.000 1.005 37 N HN -0.339 7.826 8.380 -0.210 0.089 0.550 38 F N -11.058 108.878 119.950 -0.023 0.000 2.914 38 F HA -0.538 nan 4.527 nan 0.000 0.304 38 F C -1.111 174.769 175.800 0.133 0.000 0.712 38 F CA 0.315 58.337 58.000 0.037 0.000 1.211 38 F CB -2.634 36.414 39.000 0.079 0.000 1.515 38 F HN -0.306 7.918 8.300 -0.083 0.026 0.350 39 N N 0.690 119.527 118.700 0.229 0.000 2.437 39 N HA 0.256 nan 4.740 nan 0.000 0.243 39 N C 1.373 176.982 175.510 0.165 0.000 1.041 39 N CA -0.831 52.329 53.050 0.182 0.000 0.940 39 N CB 1.011 39.564 38.487 0.109 0.000 1.133 39 N HN -0.735 7.551 8.380 0.150 0.184 0.506 40 T N 4.202 118.879 114.554 0.206 0.000 2.849 40 T HA -0.276 nan 4.350 nan 0.000 0.270 40 T C 1.334 176.109 174.700 0.124 0.000 1.066 40 T CA 2.751 64.950 62.100 0.166 0.000 1.130 40 T CB -0.345 68.640 68.868 0.195 0.000 0.864 40 T HN 0.732 9.134 8.240 0.271 0.000 0.481 41 Q N -0.394 119.469 119.800 0.106 0.000 2.403 41 Q HA -0.020 nan 4.340 nan 0.000 0.203 41 Q C -0.211 175.837 176.000 0.079 0.000 0.932 41 Q CA -0.205 55.652 55.803 0.091 0.000 0.945 41 Q CB 0.162 28.942 28.738 0.071 0.000 1.045 41 Q HN -0.283 8.328 8.270 0.108 -0.275 0.511 42 A N 0.452 123.315 122.820 0.071 0.000 2.548 42 A HA -0.102 nan 4.320 nan 0.000 0.247 42 A C -1.845 175.745 177.584 0.009 0.000 1.067 42 A CA 1.211 53.272 52.037 0.040 0.000 0.757 42 A CB 0.566 19.590 19.000 0.041 0.000 0.996 42 A HN -0.566 7.579 8.150 0.084 0.056 0.504 43 T N -1.241 113.288 114.554 -0.042 0.000 2.881 43 T HA 0.448 nan 4.350 nan 0.000 0.290 43 T C -1.006 173.608 174.700 -0.143 0.000 1.000 43 T CA -1.700 60.299 62.100 -0.169 0.000 0.978 43 T CB 1.582 70.344 68.868 -0.178 0.000 0.997 43 T HN -0.293 7.935 8.240 -0.021 0.000 0.443 44 N N 4.133 122.722 118.700 -0.185 0.000 2.454 44 N HA 0.233 nan 4.740 nan 0.000 0.291 44 N C -1.132 174.308 175.510 -0.116 0.000 1.079 44 N CA 0.213 53.199 53.050 -0.106 0.000 0.893 44 N CB 3.602 42.059 38.487 -0.050 0.000 1.512 44 N HN 0.357 8.570 8.380 -0.278 0.000 0.497 45 R N 2.881 123.331 120.500 -0.083 0.000 2.442 45 R HA 0.036 nan 4.340 nan 0.000 0.291 45 R C -0.469 175.814 176.300 -0.028 0.000 1.069 45 R CA 0.371 56.437 56.100 -0.057 0.000 1.022 45 R CB 0.263 30.541 30.300 -0.036 0.000 0.976 45 R HN 0.403 8.631 8.270 -0.070 0.000 0.443 46 N N 3.910 122.599 118.700 -0.017 0.000 2.463 46 N HA 0.220 nan 4.740 nan 0.000 0.270 46 N C 1.012 176.522 175.510 0.000 0.000 1.205 46 N CA 0.239 53.290 53.050 0.001 0.000 0.974 46 N CB 0.945 39.441 38.487 0.015 0.000 1.197 46 N HN -0.044 8.323 8.380 -0.022 0.000 0.504 47 T N -4.444 110.113 114.554 0.005 0.000 3.035 47 T HA -0.177 nan 4.350 nan 0.000 0.268 47 T C 0.050 174.751 174.700 0.000 0.000 1.109 47 T CA 1.981 64.083 62.100 0.002 0.000 1.119 47 T CB -0.762 68.109 68.868 0.005 0.000 0.900 47 T HN 0.351 8.597 8.240 0.010 0.000 0.503 48 D N 0.154 120.555 120.400 0.001 0.000 2.336 48 D HA -0.033 nan 4.640 nan 0.000 0.229 48 D C 1.182 177.471 176.300 -0.018 0.000 1.061 48 D CA -0.698 53.297 54.000 -0.008 0.000 0.875 48 D CB -1.228 39.568 40.800 -0.007 0.000 0.904 48 D HN -0.412 7.948 8.370 0.008 0.015 0.525 49 G N -0.088 108.705 108.800 -0.012 0.000 2.225 49 G HA2 -0.413 nan 3.960 nan 0.000 0.254 49 G HA3 -0.413 nan 3.960 nan 0.000 0.254 49 G C -0.357 174.538 174.900 -0.009 0.000 0.988 49 G CA 0.090 45.182 45.100 -0.013 0.000 0.625 49 G HN 0.076 8.287 8.290 -0.008 0.074 0.527 50 S N 1.101 116.795 115.700 -0.011 0.000 2.624 50 S HA 0.405 nan 4.470 nan 0.000 0.263 50 S C -0.776 173.837 174.600 0.022 0.000 1.287 50 S CA -0.277 57.929 58.200 0.010 0.000 0.990 50 S CB 1.498 64.696 63.200 -0.004 0.000 0.950 50 S HN -0.580 7.867 8.310 -0.018 -0.148 0.561 51 T N 1.148 115.738 114.554 0.059 0.000 2.893 51 T HA 0.477 nan 4.350 nan 0.000 0.291 51 T C -1.754 172.890 174.700 -0.093 0.000 1.028 51 T CA -0.093 61.965 62.100 -0.070 0.000 0.995 51 T CB 2.899 71.662 68.868 -0.175 0.000 1.051 51 T HN 0.413 8.736 8.240 0.138 0.000 0.470 52 D N 3.568 123.840 120.400 -0.214 0.000 2.177 52 D HA 0.647 nan 4.640 nan 0.000 0.247 52 D C -1.165 174.931 176.300 -0.339 0.000 1.063 52 D CA -1.282 52.655 54.000 -0.105 0.000 0.867 52 D CB 2.314 43.116 40.800 0.003 0.000 1.168 52 D HN 0.658 8.907 8.370 -0.200 0.000 0.445 53 Y N 1.249 121.607 120.300 0.097 0.000 2.376 53 Y HA 0.467 nan 4.550 nan 0.000 0.340 53 Y C 0.003 175.952 175.900 0.082 0.000 0.965 53 Y CA -1.099 57.050 58.100 0.082 0.000 1.078 53 Y CB 2.505 41.010 38.460 0.074 0.000 1.193 53 Y HN 0.511 8.911 8.280 0.335 0.081 0.452 54 G N 4.868 113.785 108.800 0.195 0.000 2.632 54 G HA2 -0.440 nan 3.960 nan 0.000 0.224 54 G HA3 -0.440 nan 3.960 nan 0.000 0.224 54 G C 0.139 175.099 174.900 0.101 0.000 1.341 54 G CA 0.012 45.197 45.100 0.142 0.000 0.880 54 G HN 0.676 9.061 8.290 0.159 0.000 0.566 55 I N 1.772 122.385 120.570 0.072 0.000 2.315 55 I HA -0.276 nan 4.170 nan 0.000 0.251 55 I C 0.176 176.302 176.117 0.015 0.000 1.125 55 I CA 2.172 63.493 61.300 0.035 0.000 1.392 55 I CB 0.480 38.456 38.000 -0.041 0.000 1.065 55 I HN 0.439 8.691 8.210 0.070 0.000 0.424 56 L N -3.261 117.987 121.223 0.042 0.000 3.014 56 L HA 0.154 nan 4.340 nan 0.000 0.263 56 L C -1.361 175.687 176.870 0.298 0.000 1.207 56 L CA -1.516 53.370 54.840 0.077 0.000 1.017 56 L CB -0.013 42.047 42.059 0.003 0.000 1.360 56 L HN -0.271 7.971 8.230 0.058 0.022 0.560 57 Q N -3.389 116.541 119.800 0.217 0.000 2.431 57 Q HA -0.476 nan 4.340 nan 0.000 0.344 57 Q C -0.640 175.513 176.000 0.254 0.000 1.384 57 Q CA 1.256 57.187 55.803 0.213 0.000 0.984 57 Q CB -2.766 26.084 28.738 0.187 0.000 1.204 57 Q HN -0.501 7.750 8.270 0.154 0.111 0.392 58 I N -0.212 120.522 120.570 0.273 0.000 2.452 58 I HA -0.162 nan 4.170 nan 0.000 0.287 58 I C -0.323 176.008 176.117 0.355 0.000 1.079 58 I CA 0.355 61.819 61.300 0.274 0.000 1.387 58 I CB 0.445 38.579 38.000 0.223 0.000 1.404 58 I HN -0.263 8.103 8.210 0.260 0.000 0.522 59 N N 8.288 127.214 118.700 0.377 0.000 2.475 59 N HA -0.038 nan 4.740 nan 0.000 0.267 59 N C 0.928 176.648 175.510 0.350 0.000 1.169 59 N CA 0.909 54.179 53.050 0.366 0.000 0.947 59 N CB 0.803 39.511 38.487 0.369 0.000 1.061 59 N HN 0.340 8.935 8.380 0.357 0.000 0.466 60 S N 6.855 122.726 115.700 0.284 0.000 2.507 60 S HA -0.262 nan 4.470 nan 0.000 0.235 60 S C 1.782 176.372 174.600 -0.017 0.000 0.988 60 S CA 2.940 61.237 58.200 0.162 0.000 0.944 60 S CB 0.181 63.510 63.200 0.214 0.000 0.762 60 S HN 0.787 9.293 8.310 0.326 0.000 0.526 61 R N 2.359 122.800 120.500 -0.098 0.000 2.073 61 R HA -0.230 nan 4.340 nan 0.000 0.234 61 R C 1.388 177.220 176.300 -0.779 0.000 1.134 61 R CA 3.061 58.902 56.100 -0.431 0.000 0.952 61 R CB -0.493 29.543 30.300 -0.440 0.000 0.850 61 R HN -0.267 8.262 8.270 0.013 -0.252 0.433 62 W N -4.693 116.407 121.300 -0.332 0.000 2.792 62 W HA 0.106 nan 4.660 nan 0.000 0.262 62 W C 2.335 178.378 176.519 -0.794 0.000 1.212 62 W CA 1.524 58.430 57.345 -0.733 0.000 1.433 62 W CB 1.271 29.991 29.460 -1.235 0.000 1.004 62 W HN -0.670 7.411 8.180 -0.164 0.000 0.608 63 W N -3.232 118.179 121.300 0.185 0.000 2.798 63 W HA 0.159 nan 4.660 nan 0.000 0.260 63 W C -0.692 175.860 176.519 0.055 0.000 1.165 63 W CA 1.671 59.086 57.345 0.118 0.000 1.501 63 W CB 2.592 32.118 29.460 0.109 0.000 1.023 63 W HN -0.185 8.015 8.180 0.034 0.000 0.615 64 c N -5.418 113.309 118.600 0.212 0.000 2.707 64 c HA 0.671 nan 4.570 nan 0.000 0.313 64 c C -2.133 171.950 174.090 -0.012 0.000 1.209 64 c CA -3.433 52.943 56.329 0.078 0.000 1.635 64 c CB 2.989 45.515 42.510 0.026 0.000 2.206 64 c HN -0.682 7.681 8.230 0.221 0.000 0.485 65 N N 1.022 119.692 118.700 -0.050 0.000 2.434 65 N HA 0.058 nan 4.740 nan 0.000 0.272 65 N C -0.134 175.309 175.510 -0.112 0.000 1.040 65 N CA -0.392 52.617 53.050 -0.068 0.000 0.956 65 N CB 1.951 40.407 38.487 -0.051 0.000 1.108 65 N HN 0.509 8.855 8.380 -0.036 0.012 0.481 66 D N 5.589 125.937 120.400 -0.087 0.000 2.469 66 D HA 0.104 nan 4.640 nan 0.000 0.213 66 D C 1.365 177.651 176.300 -0.024 0.000 1.135 66 D CA -1.436 52.518 54.000 -0.077 0.000 0.834 66 D CB 0.250 41.039 40.800 -0.017 0.000 1.009 66 D HN 0.321 8.659 8.370 -0.055 0.000 0.507 67 G N 2.138 110.922 108.800 -0.027 0.000 2.674 67 G HA2 -0.425 nan 3.960 nan 0.000 0.236 67 G HA3 -0.425 nan 3.960 nan 0.000 0.236 67 G C 0.308 175.202 174.900 -0.010 0.000 1.178 67 G CA 1.481 46.570 45.100 -0.019 0.000 0.721 67 G HN 0.042 8.587 8.290 -0.038 -0.278 0.515 68 R N 0.734 121.239 120.500 0.007 0.000 2.752 68 R HA 0.079 nan 4.340 nan 0.000 0.279 68 R C -1.122 175.176 176.300 -0.002 0.000 1.212 68 R CA 0.166 56.270 56.100 0.007 0.000 1.169 68 R CB 0.180 30.495 30.300 0.025 0.000 1.286 68 R HN -0.434 7.822 8.270 0.022 0.027 0.564 69 T N 2.794 117.336 114.554 -0.021 0.000 3.068 69 T HA 0.460 nan 4.350 nan 0.000 0.364 69 T C -2.298 172.355 174.700 -0.079 0.000 1.161 69 T CA -2.105 59.968 62.100 -0.045 0.000 1.155 69 T CB 0.940 69.782 68.868 -0.043 0.000 1.060 69 T HN -0.161 7.987 8.240 -0.026 0.076 0.513 70 P HA -0.161 nan 4.420 nan 0.000 0.266 70 P C 0.485 177.704 177.300 -0.134 0.000 1.193 70 P CA 0.479 63.526 63.100 -0.088 0.000 0.770 70 P CB 0.484 32.143 31.700 -0.068 0.000 0.836 71 G N 2.498 111.214 108.800 -0.140 0.000 2.284 71 G HA2 -0.293 nan 3.960 nan 0.000 0.261 71 G HA3 -0.293 nan 3.960 nan 0.000 0.261 71 G C -0.072 174.666 174.900 -0.270 0.000 0.997 71 G CA 0.055 45.034 45.100 -0.203 0.000 0.621 71 G HN 0.174 8.397 8.290 -0.111 0.000 0.534 72 S N 1.216 116.771 115.700 -0.241 0.000 2.784 72 S HA -0.302 nan 4.470 nan 0.000 0.322 72 S C 0.892 175.368 174.600 -0.206 0.000 1.234 72 S CA 1.305 59.356 58.200 -0.250 0.000 1.064 72 S CB 0.255 63.364 63.200 -0.153 0.000 0.787 72 S HN -0.640 7.464 8.310 -0.196 0.089 0.506 73 R N 8.071 128.416 120.500 -0.258 0.000 2.119 73 R HA -0.116 nan 4.340 nan 0.000 0.222 73 R C 0.345 176.591 176.300 -0.090 0.000 1.088 73 R CA 0.045 56.053 56.100 -0.154 0.000 0.984 73 R CB 0.145 30.375 30.300 -0.117 0.000 0.884 73 R HN 0.092 8.125 8.270 -0.396 0.000 0.447 74 N N -0.759 117.893 118.700 -0.080 0.000 2.705 74 N HA -0.296 nan 4.740 nan 0.000 0.255 74 N C 0.746 176.280 175.510 0.040 0.000 1.008 74 N CA 0.609 53.654 53.050 -0.007 0.000 0.742 74 N CB -1.348 37.131 38.487 -0.014 0.000 0.906 74 N HN -0.346 7.962 8.380 -0.119 0.000 0.541 75 L N -3.201 118.054 121.223 0.052 0.000 2.376 75 L HA -0.246 nan 4.340 nan 0.000 0.219 75 L C 0.332 177.359 176.870 0.261 0.000 1.133 75 L CA 2.095 57.010 54.840 0.126 0.000 0.816 75 L CB -0.212 41.858 42.059 0.019 0.000 0.933 75 L HN 0.187 8.290 8.230 -0.033 0.107 0.449 76 c N -4.070 114.718 118.600 0.314 0.000 2.626 76 c HA -0.083 nan 4.570 nan 0.000 0.266 76 c C -0.579 173.579 174.090 0.113 0.000 1.317 76 c CA -0.714 55.743 56.329 0.214 0.000 1.716 76 c CB -1.975 40.657 42.510 0.204 0.000 1.819 76 c HN 0.191 8.533 8.230 0.381 0.116 0.578 77 N N -2.038 116.717 118.700 0.092 0.000 2.714 77 N HA -0.451 nan 4.740 nan 0.000 0.253 77 N C -1.591 173.938 175.510 0.032 0.000 1.024 77 N CA 1.114 54.194 53.050 0.049 0.000 0.726 77 N CB -1.693 36.820 38.487 0.044 0.000 0.908 77 N HN -0.150 8.130 8.380 0.109 0.165 0.542 78 I N -1.921 118.668 120.570 0.031 0.000 2.722 78 I HA 0.558 nan 4.170 nan 0.000 0.295 78 I C -2.769 173.333 176.117 -0.024 0.000 1.161 78 I CA -3.145 58.159 61.300 0.007 0.000 1.032 78 I CB 4.168 42.179 38.000 0.018 0.000 1.244 78 I HN 0.231 8.798 8.210 0.046 -0.329 0.421 79 P HA 0.198 nan 4.420 nan 0.000 0.271 79 P C 0.437 177.650 177.300 -0.146 0.000 1.216 79 P CA -0.561 62.486 63.100 -0.089 0.000 0.776 79 P CB 0.222 31.878 31.700 -0.072 0.000 0.881 80 c N 2.771 121.203 118.600 -0.279 0.000 2.419 80 c HA -0.268 nan 4.570 nan 0.000 0.281 80 c C 2.370 176.197 174.090 -0.438 0.000 1.336 80 c CA 3.065 59.068 56.329 -0.544 0.000 1.770 80 c CB -1.192 40.545 42.510 -1.287 0.000 1.929 80 c HN 0.704 8.658 8.230 -0.259 0.121 0.509 81 S N 0.675 116.211 115.700 -0.273 0.000 2.419 81 S HA -0.309 nan 4.470 nan 0.000 0.233 81 S C 1.506 176.082 174.600 -0.041 0.000 1.016 81 S CA 2.947 61.087 58.200 -0.100 0.000 0.974 81 S CB -0.547 62.621 63.200 -0.053 0.000 0.786 81 S HN 0.228 8.354 8.310 -0.244 0.037 0.492 82 A N 1.984 124.772 122.820 -0.053 0.000 2.067 82 A HA -0.118 nan 4.320 nan 0.000 0.219 82 A C 1.366 178.947 177.584 -0.005 0.000 1.158 82 A CA 2.339 54.363 52.037 -0.022 0.000 0.661 82 A CB -0.657 18.327 19.000 -0.026 0.000 0.801 82 A HN -0.336 7.647 8.150 -0.082 0.118 0.452 83 L N -3.940 117.281 121.223 -0.004 0.000 2.622 83 L HA -0.189 nan 4.340 nan 0.000 0.233 83 L C 0.126 177.042 176.870 0.077 0.000 1.156 83 L CA 1.062 55.925 54.840 0.038 0.000 0.866 83 L CB -0.736 41.367 42.059 0.074 0.000 0.980 83 L HN -0.642 7.425 8.230 -0.041 0.139 0.448 84 L N -5.350 115.918 121.223 0.076 0.000 2.693 84 L HA 0.129 nan 4.340 nan 0.000 0.235 84 L C 0.140 177.058 176.870 0.080 0.000 1.127 84 L CA -1.347 53.552 54.840 0.100 0.000 0.914 84 L CB -0.014 42.117 42.059 0.120 0.000 1.193 84 L HN -0.510 7.570 8.230 0.051 0.180 0.502 85 S N 0.538 116.274 115.700 0.060 0.000 2.573 85 S HA -0.125 nan 4.470 nan 0.000 0.277 85 S C 0.415 175.064 174.600 0.081 0.000 1.346 85 S CA -0.303 57.929 58.200 0.054 0.000 1.034 85 S CB 0.772 63.993 63.200 0.035 0.000 0.879 85 S HN -0.880 7.389 8.310 0.048 0.070 0.528 86 S N 1.935 117.675 115.700 0.067 0.000 2.400 86 S HA -0.147 nan 4.470 nan 0.000 0.232 86 S C -0.067 174.617 174.600 0.141 0.000 1.025 86 S CA 2.220 60.465 58.200 0.074 0.000 0.993 86 S CB 0.054 63.264 63.200 0.017 0.000 0.808 86 S HN 0.250 8.587 8.310 0.046 0.000 0.478 87 D N -0.317 120.144 120.400 0.102 0.000 2.317 87 D HA 0.088 nan 4.640 nan 0.000 0.234 87 D C 0.133 176.447 176.300 0.024 0.000 1.112 87 D CA -1.384 52.677 54.000 0.102 0.000 0.840 87 D CB 0.662 41.507 40.800 0.074 0.000 1.078 87 D HN -0.654 7.725 8.370 0.069 0.032 0.486 88 I N 0.511 121.051 120.570 -0.049 0.000 3.444 88 I HA 0.032 nan 4.170 nan 0.000 0.287 88 I C 0.861 176.754 176.117 -0.373 0.000 1.302 88 I CA 0.510 61.680 61.300 -0.216 0.000 1.368 88 I CB -0.361 37.438 38.000 -0.334 0.000 1.048 88 I HN 0.276 8.503 8.210 0.027 0.000 0.487 89 T N 3.817 118.141 114.554 -0.383 0.000 2.620 89 T HA -0.505 nan 4.350 nan 0.000 0.267 89 T C 1.283 175.860 174.700 -0.206 0.000 1.044 89 T CA 5.602 67.505 62.100 -0.329 0.000 1.161 89 T CB -0.895 67.954 68.868 -0.033 0.000 0.862 89 T HN 0.111 8.434 8.240 -0.229 -0.220 0.438 90 A N -0.854 121.890 122.820 -0.127 0.000 1.897 90 A HA -0.244 nan 4.320 nan 0.000 0.215 90 A C 1.818 179.341 177.584 -0.102 0.000 1.181 90 A CA 3.253 55.239 52.037 -0.085 0.000 0.620 90 A CB -0.825 18.149 19.000 -0.044 0.000 0.821 90 A HN 0.193 8.281 8.150 -0.105 0.000 0.443 91 S N -0.980 114.651 115.700 -0.115 0.000 2.383 91 S HA -0.354 nan 4.470 nan 0.000 0.229 91 S C 2.122 176.613 174.600 -0.182 0.000 1.030 91 S CA 4.355 62.491 58.200 -0.107 0.000 1.002 91 S CB -0.160 62.984 63.200 -0.094 0.000 0.829 91 S HN -0.177 8.065 8.310 -0.114 0.000 0.467 92 V N 2.353 122.096 119.914 -0.284 0.000 2.307 92 V HA -0.457 nan 4.120 nan 0.000 0.245 92 V C 1.593 177.488 176.094 -0.333 0.000 1.045 92 V CA 4.690 66.763 62.300 -0.377 0.000 1.024 92 V CB -0.864 30.692 31.823 -0.445 0.000 0.651 92 V HN 0.367 8.371 8.190 -0.311 0.000 0.449 93 N N -0.949 117.608 118.700 -0.238 0.000 2.104 93 N HA -0.294 nan 4.740 nan 0.000 0.190 93 N C 2.157 177.574 175.510 -0.156 0.000 1.024 93 N CA 3.148 56.089 53.050 -0.181 0.000 0.853 93 N CB -0.529 37.897 38.487 -0.101 0.000 1.008 93 N HN 0.090 8.337 8.380 -0.222 0.000 0.424 94 c N 0.254 118.779 118.600 -0.124 0.000 2.446 94 c HA -0.192 nan 4.570 nan 0.000 0.277 94 c C 1.339 175.315 174.090 -0.190 0.000 1.275 94 c CA 2.774 59.039 56.329 -0.106 0.000 1.727 94 c CB -1.935 40.551 42.510 -0.041 0.000 2.010 94 c HN 0.068 8.228 8.230 -0.117 0.000 0.486 95 A N 0.471 123.200 122.820 -0.153 0.000 1.917 95 A HA -0.448 nan 4.320 nan 0.000 0.219 95 A C 1.714 179.234 177.584 -0.107 0.000 1.182 95 A CA 3.482 55.495 52.037 -0.041 0.000 0.633 95 A CB -0.884 18.032 19.000 -0.141 0.000 0.819 95 A HN 0.463 8.414 8.150 -0.153 0.107 0.448 96 K N -3.192 117.006 120.400 -0.335 0.000 2.097 96 K HA -0.371 nan 4.320 nan 0.000 0.206 96 K C 2.267 178.821 176.600 -0.077 0.000 1.049 96 K CA 3.615 59.651 56.287 -0.418 0.000 0.933 96 K CB -0.204 31.869 32.500 -0.712 0.000 0.717 96 K HN 0.179 8.195 8.250 -0.391 0.000 0.442 97 K N -1.447 118.885 120.400 -0.115 0.000 2.167 97 K HA -0.186 nan 4.320 nan 0.000 0.203 97 K C 2.255 178.746 176.600 -0.182 0.000 1.052 97 K CA 2.328 58.583 56.287 -0.055 0.000 0.956 97 K CB -0.551 31.961 32.500 0.020 0.000 0.735 97 K HN -0.524 7.526 8.250 -0.165 0.101 0.451 98 I N 0.272 120.535 120.570 -0.512 0.000 2.090 98 I HA -0.437 nan 4.170 nan 0.000 0.236 98 I C 2.412 178.399 176.117 -0.218 0.000 1.064 98 I CA 3.859 64.725 61.300 -0.724 0.000 1.324 98 I CB -0.060 37.354 38.000 -0.977 0.000 1.044 98 I HN -0.450 7.454 8.210 -0.510 0.000 0.399 99 V N -4.303 115.660 119.914 0.082 0.000 2.660 99 V HA -0.400 nan 4.120 nan 0.000 0.257 99 V C 1.119 177.317 176.094 0.172 0.000 1.088 99 V CA 2.976 65.393 62.300 0.196 0.000 1.106 99 V CB -1.476 30.596 31.823 0.414 0.000 0.686 99 V HN 0.137 8.461 8.190 0.224 0.000 0.481 100 S N -2.458 113.339 115.700 0.160 0.000 2.503 100 S HA -0.017 nan 4.470 nan 0.000 0.217 100 S C 0.121 174.777 174.600 0.092 0.000 0.999 100 S CA 2.065 60.351 58.200 0.145 0.000 0.914 100 S CB 0.398 63.700 63.200 0.170 0.000 0.782 100 S HN -0.434 7.826 8.310 0.142 0.135 0.520 101 D N -0.205 120.238 120.400 0.071 0.000 2.378 101 D HA -0.127 nan 4.640 nan 0.000 0.222 101 D C 0.747 177.069 176.300 0.036 0.000 0.980 101 D CA 1.041 55.090 54.000 0.082 0.000 0.907 101 D CB 0.310 41.206 40.800 0.160 0.000 0.899 101 D HN -0.459 7.810 8.370 0.039 0.125 0.527 102 G N -3.425 105.394 108.800 0.032 0.000 2.797 102 G HA2 -0.288 nan 3.960 nan 0.000 0.195 102 G HA3 -0.288 nan 3.960 nan 0.000 0.195 102 G C 0.339 175.256 174.900 0.027 0.000 1.026 102 G CA -0.006 45.108 45.100 0.024 0.000 0.759 102 G HN -0.060 8.179 8.290 0.045 0.078 0.475 103 N N 2.149 120.854 118.700 0.009 0.000 2.235 103 N HA 0.215 nan 4.740 nan 0.000 0.209 103 N C -0.032 175.501 175.510 0.037 0.000 1.122 103 N CA -0.887 52.176 53.050 0.021 0.000 0.845 103 N CB 0.122 38.605 38.487 -0.007 0.000 1.004 103 N HN 0.069 8.441 8.380 -0.013 0.000 0.499 104 G N -0.695 108.131 108.800 0.043 0.000 2.566 104 G HA2 -0.468 nan 3.960 nan 0.000 0.280 104 G HA3 -0.468 nan 3.960 nan 0.000 0.280 104 G C 0.514 175.281 174.900 -0.222 0.000 1.225 104 G CA 0.590 45.713 45.100 0.038 0.000 0.966 104 G HN -0.222 8.017 8.290 0.051 0.081 0.560 105 M N 3.340 122.512 119.600 -0.713 0.000 2.659 105 M HA -0.220 nan 4.480 nan 0.000 0.243 105 M C 1.687 177.803 176.300 -0.305 0.000 1.111 105 M CA 1.281 56.048 55.300 -0.889 0.000 1.070 105 M CB -0.327 30.777 32.600 -2.493 0.000 1.525 105 M HN -0.231 7.578 8.290 -0.802 0.000 0.517 106 N N 1.136 119.846 118.700 0.017 0.000 2.381 106 N HA -0.269 nan 4.740 nan 0.000 0.182 106 N C 0.526 176.094 175.510 0.097 0.000 1.025 106 N CA 3.127 56.340 53.050 0.271 0.000 0.888 106 N CB -0.454 38.163 38.487 0.216 0.000 0.965 106 N HN -0.360 7.951 8.380 -0.026 0.053 0.438 107 A N -0.704 122.048 122.820 -0.112 0.000 1.958 107 A HA -0.209 nan 4.320 nan 0.000 0.221 107 A C 0.412 177.755 177.584 -0.401 0.000 1.178 107 A CA 1.611 53.435 52.037 -0.355 0.000 0.642 107 A CB -0.170 18.387 19.000 -0.737 0.000 0.816 107 A HN -0.710 7.334 8.150 -0.132 0.027 0.453 108 W N -1.729 119.564 121.300 -0.011 0.000 2.433 108 W HA 0.038 nan 4.660 nan 0.000 0.331 108 W C 0.209 176.807 176.519 0.131 0.000 1.110 108 W CA 0.011 57.385 57.345 0.049 0.000 1.450 108 W CB -0.480 28.985 29.460 0.008 0.000 1.348 108 W HN -0.514 7.628 8.180 0.152 0.129 0.415 109 V N 7.682 127.713 119.914 0.194 0.000 2.594 109 V HA -0.464 nan 4.120 nan 0.000 0.253 109 V C 0.663 176.851 176.094 0.155 0.000 1.069 109 V CA 3.181 65.572 62.300 0.152 0.000 1.082 109 V CB -0.169 31.705 31.823 0.085 0.000 0.680 109 V HN 0.387 8.645 8.190 0.113 0.000 0.469 110 A N -0.416 122.521 122.820 0.194 0.000 1.969 110 A HA -0.198 nan 4.320 nan 0.000 0.218 110 A C 1.368 179.052 177.584 0.166 0.000 1.169 110 A CA 3.183 55.308 52.037 0.147 0.000 0.635 110 A CB -0.779 18.333 19.000 0.186 0.000 0.810 110 A HN -0.341 8.071 8.150 0.226 -0.126 0.445 111 W N -0.267 121.089 121.300 0.094 0.000 2.408 111 W HA -0.352 nan 4.660 nan 0.000 0.311 111 W C 1.316 177.855 176.519 0.034 0.000 1.190 111 W CA 3.771 61.142 57.345 0.042 0.000 1.321 111 W CB 0.162 29.618 29.460 -0.006 0.000 1.143 111 W HN -0.867 7.494 8.180 0.460 0.094 0.501 112 R N -1.359 119.263 120.500 0.203 0.000 2.094 112 R HA -0.475 nan 4.340 nan 0.000 0.239 112 R C 1.885 178.072 176.300 -0.189 0.000 1.137 112 R CA 3.408 59.473 56.100 -0.058 0.000 0.943 112 R CB -0.318 30.074 30.300 0.153 0.000 0.850 112 R HN -0.001 8.567 8.270 0.496 0.000 0.433 113 N N -4.167 114.474 118.700 -0.099 0.000 2.300 113 N HA -0.125 nan 4.740 nan 0.000 0.179 113 N C 0.167 175.568 175.510 -0.183 0.000 1.016 113 N CA 1.899 54.874 53.050 -0.125 0.000 0.876 113 N CB 0.762 39.198 38.487 -0.085 0.000 0.979 113 N HN -0.045 8.322 8.380 -0.021 0.000 0.432 114 R N -2.921 117.450 120.500 -0.215 0.000 2.960 114 R HA 0.404 nan 4.340 nan 0.000 0.249 114 R C -0.153 176.031 176.300 -0.194 0.000 1.192 114 R CA -1.099 54.846 56.100 -0.259 0.000 1.035 114 R CB 2.112 32.092 30.300 -0.533 0.000 1.234 114 R HN -0.409 7.755 8.270 -0.177 0.000 0.493 115 c N -4.344 114.231 118.600 -0.042 0.000 5.885 115 c HA -0.433 nan 4.570 nan 0.000 0.328 115 c C 0.586 174.448 174.090 -0.381 0.000 2.433 115 c CA 2.085 58.349 56.329 -0.108 0.000 2.197 115 c CB -1.732 40.664 42.510 -0.189 0.000 3.236 115 c HN 0.651 8.935 8.230 0.091 0.000 0.260 116 K N 3.424 123.281 120.400 -0.906 0.000 2.491 116 K HA -0.314 nan 4.320 nan 0.000 0.279 116 K C 1.220 177.607 176.600 -0.355 0.000 1.026 116 K CA 2.041 57.781 56.287 -0.912 0.000 1.070 116 K CB 0.059 31.757 32.500 -1.338 0.000 0.887 116 K HN -0.145 7.458 8.250 -1.078 0.000 0.481 117 G N 4.453 113.156 108.800 -0.162 0.000 2.320 117 G HA2 -0.436 nan 3.960 nan 0.000 0.242 117 G HA3 -0.436 nan 3.960 nan 0.000 0.242 117 G C -0.161 174.718 174.900 -0.034 0.000 1.033 117 G CA -0.034 45.020 45.100 -0.077 0.000 0.620 117 G HN 0.426 8.654 8.290 -0.104 0.000 0.517 118 T N -0.393 114.142 114.554 -0.032 0.000 2.788 118 T HA 0.065 nan 4.350 nan 0.000 0.280 118 T C -0.592 174.146 174.700 0.064 0.000 0.984 118 T CA -0.997 61.117 62.100 0.022 0.000 0.972 118 T CB 1.582 70.484 68.868 0.056 0.000 1.039 118 T HN -0.340 7.738 8.240 -0.081 0.113 0.530 119 D N 0.741 121.180 120.400 0.066 0.000 2.540 119 D HA -0.033 nan 4.640 nan 0.000 0.237 119 D C 1.010 177.386 176.300 0.128 0.000 1.181 119 D CA -0.378 53.662 54.000 0.067 0.000 1.119 119 D CB -1.337 39.476 40.800 0.022 0.000 1.119 119 D HN 0.195 8.595 8.370 0.049 0.000 0.498 120 V N 0.110 120.142 119.914 0.197 0.000 3.217 120 V HA -0.112 nan 4.120 nan 0.000 0.264 120 V C 1.468 177.748 176.094 0.310 0.000 1.135 120 V CA 2.003 64.517 62.300 0.356 0.000 1.142 120 V CB -0.339 31.682 31.823 0.330 0.000 0.754 120 V HN -0.337 7.915 8.190 0.162 0.035 0.484 121 Q N 0.594 120.495 119.800 0.169 0.000 2.436 121 Q HA -0.196 nan 4.340 nan 0.000 0.209 121 Q C 1.988 178.027 176.000 0.065 0.000 0.965 121 Q CA 1.853 57.732 55.803 0.127 0.000 0.910 121 Q CB -1.302 27.488 28.738 0.087 0.000 0.980 121 Q HN 0.224 8.543 8.270 0.137 0.034 0.491 122 A N 0.375 123.184 122.820 -0.018 0.000 2.024 122 A HA -0.173 nan 4.320 nan 0.000 0.220 122 A C 2.070 179.493 177.584 -0.269 0.000 1.164 122 A CA 2.617 54.545 52.037 -0.182 0.000 0.643 122 A CB -0.889 17.914 19.000 -0.330 0.000 0.806 122 A HN -0.354 7.764 8.150 0.011 0.039 0.451 123 W N -2.688 118.647 121.300 0.060 0.000 2.519 123 W HA -0.207 nan 4.660 nan 0.000 0.266 123 W C 0.923 177.474 176.519 0.054 0.000 1.253 123 W CA 2.436 59.822 57.345 0.068 0.000 1.274 123 W CB 0.342 29.850 29.460 0.080 0.000 1.114 123 W HN -0.337 7.734 8.180 0.046 0.136 0.596 124 I N -7.343 113.342 120.570 0.190 0.000 3.941 124 I HA 0.254 nan 4.170 nan 0.000 0.335 124 I C -0.900 175.254 176.117 0.061 0.000 1.402 124 I CA -1.810 59.563 61.300 0.121 0.000 1.112 124 I CB -0.280 37.787 38.000 0.111 0.000 1.043 124 I HN -0.445 7.747 8.210 0.173 0.122 0.395 125 R N 2.343 122.859 120.500 0.026 0.000 2.585 125 R HA -0.283 nan 4.340 nan 0.000 0.275 125 R C 1.350 177.653 176.300 0.005 0.000 1.018 125 R CA 2.081 58.181 56.100 -0.000 0.000 1.072 125 R CB 0.304 30.580 30.300 -0.039 0.000 0.953 125 R HN -0.600 7.501 8.270 0.015 0.177 0.419 126 G N 5.196 113.999 108.800 0.005 0.000 2.220 126 G HA2 -0.404 nan 3.960 nan 0.000 0.269 126 G HA3 -0.404 nan 3.960 nan 0.000 0.269 126 G C -0.306 174.602 174.900 0.013 0.000 0.977 126 G CA 0.453 45.557 45.100 0.007 0.000 0.634 126 G HN 0.566 8.858 8.290 0.004 0.000 0.539 127 c N -0.278 118.334 118.600 0.019 0.000 2.662 127 c HA -0.037 nan 4.570 nan 0.000 0.420 127 c C 0.885 174.985 174.090 0.016 0.000 1.314 127 c CA -0.194 56.147 56.329 0.020 0.000 1.963 127 c CB 0.236 42.763 42.510 0.028 0.000 2.686 127 c HN -0.363 7.756 8.230 0.023 0.125 0.609 128 R N 2.580 123.087 120.500 0.012 0.000 2.489 128 R HA -0.048 nan 4.340 nan 0.000 0.287 128 R C -1.220 175.086 176.300 0.010 0.000 1.053 128 R CA 0.699 56.805 56.100 0.010 0.000 1.036 128 R CB 0.546 30.850 30.300 0.007 0.000 0.966 128 R HN 0.189 8.466 8.270 0.012 0.000 0.432 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 8.235 8.230 0.008 0.000 0.502