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 3iju_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 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 2 V N 5.401 125.313 119.914 -0.003 0.000 2.318 2 V HA 0.385 4.504 4.120 -0.000 0.000 0.271 2 V C -0.207 175.913 176.094 0.042 0.000 1.030 2 V CA -0.488 61.868 62.300 0.094 0.000 0.844 2 V CB 0.094 31.974 31.823 0.095 0.000 1.015 2 V HN 0.547 nan 8.190 nan 0.000 0.460 3 F N 2.756 122.725 119.950 0.032 0.000 2.450 3 F HA 0.519 5.046 4.527 -0.000 0.000 0.339 3 F C 1.344 177.080 175.800 -0.106 0.000 1.146 3 F CA 0.599 58.556 58.000 -0.071 0.000 1.267 3 F CB 0.734 39.629 39.000 -0.175 0.000 1.178 3 F HN 0.539 nan 8.300 nan 0.000 0.585 4 G N 1.827 110.652 108.800 0.042 0.000 2.537 4 G HA2 0.213 4.173 3.960 -0.000 0.000 0.273 4 G HA3 0.213 4.173 3.960 -0.000 0.000 0.273 4 G C 0.773 175.529 174.900 -0.241 0.000 1.189 4 G CA -0.594 44.491 45.100 -0.026 0.000 0.881 4 G HN 0.775 nan 8.290 nan 0.000 0.535 5 R N -0.184 120.172 120.500 -0.240 0.000 2.082 5 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 5 R C 2.355 178.556 176.300 -0.166 0.000 1.136 5 R CA 2.263 58.175 56.100 -0.314 0.000 0.935 5 R CB -0.701 29.665 30.300 0.110 0.000 0.842 5 R HN 0.531 nan 8.270 nan 0.000 0.430 6 c N 0.600 119.172 118.600 -0.046 0.000 2.435 6 c HA -0.009 4.561 4.570 -0.000 0.000 0.279 6 c C 2.523 176.605 174.090 -0.014 0.000 1.321 6 c CA 0.635 56.956 56.329 -0.014 0.000 1.752 6 c CB -0.767 41.750 42.510 0.011 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.644 120.845 120.200 0.003 0.000 2.110 7 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 7 E C 2.038 178.706 176.600 0.114 0.000 0.988 7 E CA 1.030 57.482 56.400 0.087 0.000 0.804 7 E CB -0.133 29.644 29.700 0.128 0.000 0.745 7 E HN 0.520 nan 8.360 nan 0.000 0.458 8 L N 0.754 121.949 121.223 -0.046 0.000 2.072 8 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 8 L C 2.269 178.997 176.870 -0.238 0.000 1.079 8 L CA 1.970 56.602 54.840 -0.347 0.000 0.752 8 L CB -0.689 41.002 42.059 -0.614 0.000 0.906 8 L HN 0.152 nan 8.230 nan 0.000 0.436 9 A N -0.219 122.516 122.820 -0.142 0.000 1.892 9 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 9 A C 2.468 180.027 177.584 -0.041 0.000 1.188 9 A CA 2.154 54.155 52.037 -0.060 0.000 0.631 9 A CB -1.281 17.718 19.000 -0.001 0.000 0.822 9 A HN 0.574 nan 8.150 nan 0.000 0.447 10 A N -0.369 122.439 122.820 -0.020 0.000 1.902 10 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 10 A C 2.506 180.093 177.584 0.006 0.000 1.181 10 A CA 2.188 54.226 52.037 0.001 0.000 0.623 10 A CB -0.992 18.020 19.000 0.020 0.000 0.818 10 A HN 1.111 nan 8.150 nan 0.000 0.443 11 A N -0.707 122.114 122.820 0.002 0.000 1.930 11 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 11 A C 2.246 179.851 177.584 0.034 0.000 1.175 11 A CA 1.719 53.783 52.037 0.046 0.000 0.627 11 A CB -0.506 18.489 19.000 -0.009 0.000 0.815 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -0.883 118.653 119.600 -0.106 0.000 2.117 12 M HA -0.143 4.336 4.480 -0.000 0.000 0.262 12 M C 2.268 178.511 176.300 -0.096 0.000 1.065 12 M CA 2.005 57.213 55.300 -0.154 0.000 1.114 12 M CB -0.265 32.208 32.600 -0.211 0.000 1.361 12 M HN 0.466 nan 8.290 nan 0.000 0.408 13 K N 0.225 120.593 120.400 -0.054 0.000 2.057 13 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 13 K C 2.213 178.787 176.600 -0.043 0.000 1.049 13 K CA 1.222 57.486 56.287 -0.037 0.000 0.931 13 K CB -0.051 32.441 32.500 -0.014 0.000 0.714 13 K HN 0.128 nan 8.250 nan 0.000 0.440 14 R N -0.123 120.353 120.500 -0.040 0.000 2.105 14 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 14 R C 1.202 177.374 176.300 -0.214 0.000 1.135 14 R CA 1.694 57.724 56.100 -0.116 0.000 0.967 14 R CB -0.236 29.986 30.300 -0.130 0.000 0.861 14 R HN 0.429 nan 8.270 nan 0.000 0.442 15 H N -1.725 117.275 119.070 -0.117 0.000 2.524 15 H HA 0.180 4.736 4.556 -0.000 0.000 0.280 15 H C 0.906 176.128 175.328 -0.177 0.000 1.018 15 H CA 0.637 56.599 56.048 -0.145 0.000 1.165 15 H CB 0.601 30.257 29.762 -0.177 0.000 1.411 15 H HN 0.487 nan 8.280 nan 0.000 0.569 16 G N 0.464 109.220 108.800 -0.073 0.000 2.137 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 16 G C 0.940 175.767 174.900 -0.121 0.000 1.002 16 G CA 0.389 45.448 45.100 -0.069 0.000 0.702 16 G HN 0.459 nan 8.290 nan 0.000 0.515 17 L N -0.169 120.906 121.223 -0.246 0.000 2.341 17 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 17 L C 1.353 178.098 176.870 -0.209 0.000 1.115 17 L CA 0.499 55.057 54.840 -0.469 0.000 0.820 17 L CB -0.064 41.470 42.059 -0.874 0.000 0.944 17 L HN 0.288 nan 8.230 nan 0.000 0.452 18 D N 1.167 121.540 120.400 -0.044 0.000 2.434 18 D HA -0.075 4.564 4.640 -0.000 0.000 0.252 18 D C 0.503 176.901 176.300 0.163 0.000 1.185 18 D CA 0.473 54.535 54.000 0.102 0.000 0.886 18 D CB 0.249 41.092 40.800 0.072 0.000 1.148 18 D HN 0.093 nan 8.370 nan 0.000 0.483 19 N N 2.193 121.050 118.700 0.260 0.000 2.800 19 N HA -0.306 4.434 4.740 -0.000 0.000 0.250 19 N C -0.592 175.062 175.510 0.240 0.000 1.078 19 N CA 0.375 53.557 53.050 0.220 0.000 0.804 19 N CB -2.015 36.541 38.487 0.115 0.000 1.135 19 N HN 0.539 nan 8.380 nan 0.000 0.565 20 Y N 2.511 122.944 120.300 0.222 0.000 2.544 20 Y HA 0.064 4.614 4.550 -0.000 0.000 0.330 20 Y C 1.372 177.469 175.900 0.330 0.000 1.136 20 Y CA 0.408 58.619 58.100 0.186 0.000 1.417 20 Y CB 0.493 38.977 38.460 0.040 0.000 1.229 20 Y HN 0.038 nan 8.280 nan 0.000 0.532 21 R N 3.818 124.164 120.500 -0.258 0.000 3.741 21 R HA -0.232 4.108 4.340 -0.000 0.000 0.292 21 R C 1.004 177.328 176.300 0.040 0.000 1.176 21 R CA 1.041 57.113 56.100 -0.045 0.000 0.794 21 R CB -2.246 28.164 30.300 0.184 0.000 1.213 21 R HN 1.401 nan 8.270 nan 0.000 0.494 22 G N -1.490 107.310 108.800 0.000 0.000 2.179 22 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 22 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 22 G C -0.183 174.611 174.900 -0.177 0.000 0.977 22 G CA 0.484 45.517 45.100 -0.111 0.000 0.641 22 G HN 0.398 nan 8.290 nan 0.000 0.533 23 Y N 2.315 122.685 120.300 0.118 0.000 2.367 23 Y HA 0.519 5.068 4.550 -0.000 0.000 0.342 23 Y C 1.246 177.264 175.900 0.197 0.000 0.979 23 Y CA -0.188 57.943 58.100 0.053 0.000 1.161 23 Y CB 1.200 39.522 38.460 -0.229 0.000 1.155 23 Y HN 0.367 nan 8.280 nan 0.000 0.503 24 S N 2.672 118.510 115.700 0.230 0.000 2.584 24 S HA -0.009 4.461 4.470 -0.000 0.000 0.270 24 S C 1.164 175.958 174.600 0.322 0.000 1.346 24 S CA -0.773 57.568 58.200 0.236 0.000 1.018 24 S CB 0.790 64.085 63.200 0.158 0.000 0.899 24 S HN 0.764 nan 8.310 nan 0.000 0.542 25 L N 3.070 124.472 121.223 0.298 0.000 2.051 25 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 25 L C 2.453 179.483 176.870 0.266 0.000 1.076 25 L CA 2.529 57.552 54.840 0.305 0.000 0.758 25 L CB -1.613 40.550 42.059 0.174 0.000 0.890 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.963 107.972 108.800 0.226 0.000 2.442 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 26 G C 1.504 176.514 174.900 0.185 0.000 1.141 26 G CA 0.884 46.134 45.100 0.250 0.000 0.763 26 G HN 0.509 nan 8.290 nan 0.000 0.554 27 N N 0.098 118.882 118.700 0.140 0.000 2.120 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 27 N C 1.997 177.397 175.510 -0.184 0.000 1.024 27 N CA 1.204 54.284 53.050 0.050 0.000 0.852 27 N CB -0.258 38.220 38.487 -0.016 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.114 122.359 121.300 -0.092 0.000 2.409 28 W HA -0.024 4.637 4.660 0.000 0.000 0.299 28 W C 2.353 178.735 176.519 -0.228 0.000 1.203 28 W CA 0.039 57.239 57.345 -0.242 0.000 1.298 28 W CB -0.694 28.631 29.460 -0.226 0.000 1.127 28 W HN -0.200 nan 8.180 nan 0.000 0.528 29 V N -0.374 119.575 119.914 0.058 0.000 2.358 29 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 29 V C 2.209 178.117 176.094 -0.311 0.000 1.047 29 V CA 1.710 63.997 62.300 -0.021 0.000 1.035 29 V CB -1.245 30.631 31.823 0.088 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.507 118.758 118.600 -0.582 0.000 2.413 30 c HA -0.175 4.395 4.570 -0.000 0.000 0.276 30 c C 3.092 176.854 174.090 -0.547 0.000 1.236 30 c CA 1.137 56.838 56.329 -1.046 0.000 1.735 30 c CB -1.205 40.922 42.510 -0.638 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.098 122.772 122.820 -0.243 0.000 1.902 31 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 31 A C 2.456 179.907 177.584 -0.222 0.000 1.181 31 A CA 2.166 54.105 52.037 -0.164 0.000 0.623 31 A CB -1.117 17.684 19.000 -0.331 0.000 0.818 31 A HN 0.848 nan 8.150 nan 0.000 0.443 32 A N 0.022 122.710 122.820 -0.220 0.000 1.933 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 32 A C 2.052 179.469 177.584 -0.278 0.000 1.175 32 A CA 2.326 54.287 52.037 -0.128 0.000 0.628 32 A CB -0.422 18.592 19.000 0.022 0.000 0.814 32 A HN 0.492 nan 8.150 nan 0.000 0.444 33 K N -0.741 119.282 120.400 -0.628 0.000 2.032 33 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 33 K C 1.237 177.351 176.600 -0.809 0.000 1.048 33 K CA 1.985 57.514 56.287 -1.263 0.000 0.927 33 K CB -0.532 30.914 32.500 -1.756 0.000 0.712 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 0.911 120.653 119.950 -0.346 0.000 2.664 34 F HA 0.171 4.698 4.527 -0.000 0.000 0.296 34 F C 2.026 177.760 175.800 -0.110 0.000 1.125 34 F CA 0.377 58.261 58.000 -0.194 0.000 1.444 34 F CB -0.020 38.892 39.000 -0.147 0.000 1.114 34 F HN 0.054 nan 8.300 nan 0.000 0.576 35 E N -0.143 120.078 120.200 0.035 0.000 2.076 35 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 35 E C 1.937 178.557 176.600 0.033 0.000 0.979 35 E CA 1.688 58.128 56.400 0.066 0.000 0.807 35 E CB -0.292 29.456 29.700 0.081 0.000 0.761 35 E HN 0.395 nan 8.360 nan 0.000 0.454 36 S N -0.872 114.813 115.700 -0.025 0.000 2.787 36 S HA 0.097 4.567 4.470 -0.000 0.000 0.255 36 S C 0.492 175.068 174.600 -0.041 0.000 1.051 36 S CA 0.135 58.334 58.200 -0.002 0.000 1.124 36 S CB 0.228 63.453 63.200 0.041 0.000 1.104 36 S HN 0.056 nan 8.310 nan 0.000 0.623 37 N N 1.201 119.793 118.700 -0.180 0.000 2.708 37 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 37 N C -0.465 174.968 175.510 -0.128 0.000 1.097 37 N CA 0.950 53.826 53.050 -0.290 0.000 0.710 37 N CB -2.226 36.190 38.487 -0.119 0.000 1.032 37 N HN 0.578 nan 8.380 nan 0.000 0.551 38 F N -3.810 116.130 119.950 -0.016 0.000 2.884 38 F HA -0.247 4.280 4.527 -0.000 0.000 0.294 38 F C 0.732 176.600 175.800 0.114 0.000 0.723 38 F CA 0.563 58.583 58.000 0.033 0.000 1.294 38 F CB -2.073 36.969 39.000 0.070 0.000 1.551 38 F HN 0.373 nan 8.300 nan 0.000 0.363 39 N N 0.973 119.807 118.700 0.224 0.000 2.426 39 N HA 0.271 5.011 4.740 -0.000 0.000 0.257 39 N C 1.245 176.852 175.510 0.161 0.000 1.002 39 N CA 0.708 53.864 53.050 0.177 0.000 0.942 39 N CB 1.265 39.818 38.487 0.110 0.000 1.112 39 N HN 0.234 nan 8.380 nan 0.000 0.499 40 T N 0.753 115.420 114.554 0.189 0.000 2.962 40 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 40 T C 0.969 175.742 174.700 0.122 0.000 1.088 40 T CA 1.206 63.402 62.100 0.160 0.000 1.127 40 T CB -0.043 68.935 68.868 0.185 0.000 0.883 40 T HN 0.569 nan 8.240 nan 0.000 0.493 41 Q N 0.804 120.667 119.800 0.105 0.000 2.320 41 Q HA 0.474 4.814 4.340 -0.000 0.000 0.201 41 Q C 0.695 176.746 176.000 0.084 0.000 0.910 41 Q CA -0.276 55.583 55.803 0.093 0.000 0.946 41 Q CB 0.218 28.999 28.738 0.073 0.000 1.062 41 Q HN 0.694 nan 8.270 nan 0.000 0.503 42 A N 1.773 124.641 122.820 0.080 0.000 2.520 42 A HA 0.278 4.598 4.320 -0.000 0.000 0.245 42 A C 0.438 178.038 177.584 0.026 0.000 1.072 42 A CA 0.269 52.337 52.037 0.051 0.000 0.761 42 A CB 0.133 19.165 19.000 0.052 0.000 1.004 42 A HN 0.232 nan 8.150 nan 0.000 0.499 43 T N 0.202 114.740 114.554 -0.026 0.000 2.903 43 T HA 0.711 5.061 4.350 -0.000 0.000 0.299 43 T C -0.841 173.786 174.700 -0.122 0.000 1.093 43 T CA -0.970 61.047 62.100 -0.139 0.000 1.002 43 T CB 1.427 70.186 68.868 -0.181 0.000 1.127 43 T HN 0.615 nan 8.240 nan 0.000 0.488 44 N N 0.120 118.715 118.700 -0.174 0.000 2.455 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.285 44 N C -1.386 174.054 175.510 -0.118 0.000 1.080 44 N CA -0.793 52.196 53.050 -0.102 0.000 0.932 44 N CB 2.141 40.602 38.487 -0.045 0.000 1.610 44 N HN 0.577 nan 8.380 nan 0.000 0.493 45 R N 1.395 121.845 120.500 -0.083 0.000 2.340 45 R HA 0.354 4.694 4.340 -0.000 0.000 0.300 45 R C -0.735 175.544 176.300 -0.034 0.000 1.069 45 R CA -0.174 55.887 56.100 -0.064 0.000 0.984 45 R CB 0.191 30.464 30.300 -0.045 0.000 1.003 45 R HN 0.595 nan 8.270 nan 0.000 0.459 46 N N 0.028 118.713 118.700 -0.025 0.000 2.489 46 N HA 0.113 4.853 4.740 -0.000 0.000 0.284 46 N C 0.659 176.163 175.510 -0.009 0.000 1.158 46 N CA -0.165 52.880 53.050 -0.009 0.000 0.965 46 N CB 1.362 39.850 38.487 0.002 0.000 1.195 46 N HN 0.731 nan 8.380 nan 0.000 0.506 47 T N -2.575 111.976 114.554 -0.004 0.000 2.881 47 T HA -0.203 4.146 4.350 -0.000 0.000 0.270 47 T C 1.063 175.757 174.700 -0.011 0.000 1.068 47 T CA 1.383 63.479 62.100 -0.006 0.000 1.131 47 T CB -0.370 68.497 68.868 -0.002 0.000 0.871 47 T HN 0.687 nan 8.240 nan 0.000 0.479 48 D N 0.900 121.293 120.400 -0.013 0.000 2.349 48 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 48 D C 1.697 177.978 176.300 -0.032 0.000 1.029 48 D CA 0.678 54.664 54.000 -0.024 0.000 0.879 48 D CB -0.765 40.017 40.800 -0.030 0.000 0.906 48 D HN 0.646 nan 8.370 nan 0.000 0.528 49 G N -0.043 108.742 108.800 -0.024 0.000 2.213 49 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 49 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 49 G C 0.485 175.374 174.900 -0.018 0.000 0.991 49 G CA 0.405 45.492 45.100 -0.022 0.000 0.629 49 G HN 0.840 nan 8.290 nan 0.000 0.517 50 S N -0.278 115.408 115.700 -0.023 0.000 2.608 50 S HA 0.708 5.178 4.470 -0.000 0.000 0.261 50 S C 0.036 174.637 174.600 0.002 0.000 1.314 50 S CA 0.802 58.999 58.200 -0.005 0.000 0.992 50 S CB 1.897 65.086 63.200 -0.019 0.000 0.935 50 S HN 0.736 nan 8.310 nan 0.000 0.564 51 T N 1.343 115.915 114.554 0.031 0.000 2.893 51 T HA 0.476 4.825 4.350 -0.000 0.000 0.293 51 T C -1.597 173.026 174.700 -0.129 0.000 1.027 51 T CA -0.726 61.302 62.100 -0.119 0.000 0.988 51 T CB 1.425 70.143 68.868 -0.250 0.000 1.043 51 T HN 0.630 nan 8.240 nan 0.000 0.461 52 D N 1.512 121.783 120.400 -0.215 0.000 2.177 52 D HA 0.433 5.072 4.640 -0.000 0.000 0.247 52 D C -0.948 175.204 176.300 -0.246 0.000 1.063 52 D CA -0.031 53.926 54.000 -0.070 0.000 0.867 52 D CB 1.112 41.924 40.800 0.020 0.000 1.168 52 D HN 0.423 nan 8.370 nan 0.000 0.445 53 Y N 0.224 120.583 120.300 0.098 0.000 2.391 53 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 53 Y C 1.065 177.016 175.900 0.084 0.000 0.965 53 Y CA -0.427 57.722 58.100 0.083 0.000 1.067 53 Y CB 2.205 40.710 38.460 0.075 0.000 1.199 53 Y HN 0.654 nan 8.280 nan 0.000 0.450 54 G N 1.784 110.712 108.800 0.212 0.000 2.660 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 54 G C 0.472 175.440 174.900 0.114 0.000 1.345 54 G CA -0.134 45.059 45.100 0.154 0.000 0.877 54 G HN 0.831 nan 8.290 nan 0.000 0.549 55 I N -0.218 120.401 120.570 0.081 0.000 2.454 55 I HA 0.058 4.228 4.170 -0.000 0.000 0.254 55 I C 1.925 178.060 176.117 0.030 0.000 1.156 55 I CA 1.439 62.769 61.300 0.050 0.000 1.433 55 I CB -0.124 37.874 38.000 -0.004 0.000 1.082 55 I HN 0.364 nan 8.210 nan 0.000 0.432 56 L N 0.389 121.647 121.223 0.058 0.000 2.910 56 L HA 0.208 4.548 4.340 -0.000 0.000 0.252 56 L C 0.052 177.106 176.870 0.307 0.000 1.195 56 L CA -0.172 54.725 54.840 0.097 0.000 1.003 56 L CB 0.226 42.304 42.059 0.033 0.000 1.328 56 L HN 0.162 nan 8.230 nan 0.000 0.540 57 Q N 1.000 120.935 119.800 0.224 0.000 2.439 57 Q HA -0.182 4.158 4.340 -0.000 0.000 0.325 57 Q C -0.154 176.005 176.000 0.265 0.000 1.372 57 Q CA 0.941 56.878 55.803 0.223 0.000 0.909 57 Q CB -1.644 27.211 28.738 0.195 0.000 1.167 57 Q HN 0.508 nan 8.270 nan 0.000 0.418 58 I N 1.098 121.832 120.570 0.274 0.000 2.496 58 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 58 I C 1.228 177.543 176.117 0.330 0.000 1.080 58 I CA 0.090 61.536 61.300 0.244 0.000 1.404 58 I CB 0.556 38.669 38.000 0.189 0.000 1.403 58 I HN 0.148 nan 8.210 nan 0.000 0.539 59 N N 3.740 122.668 118.700 0.380 0.000 2.479 59 N HA 0.063 4.803 4.740 -0.000 0.000 0.285 59 N C 0.876 176.602 175.510 0.360 0.000 1.075 59 N CA -0.214 53.051 53.050 0.358 0.000 0.967 59 N CB 1.521 40.197 38.487 0.315 0.000 1.137 59 N HN 0.687 nan 8.380 nan 0.000 0.472 60 S N 3.024 118.886 115.700 0.271 0.000 2.515 60 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 60 S C 1.691 176.282 174.600 -0.014 0.000 0.987 60 S CA 0.258 58.558 58.200 0.167 0.000 0.936 60 S CB 0.035 63.362 63.200 0.211 0.000 0.766 60 S HN 0.629 nan 8.310 nan 0.000 0.528 61 R N 0.513 120.952 120.500 -0.102 0.000 2.120 61 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 61 R C 1.020 176.880 176.300 -0.735 0.000 1.123 61 R CA 1.795 57.622 56.100 -0.455 0.000 0.975 61 R CB -0.450 29.515 30.300 -0.558 0.000 0.866 61 R HN 0.685 nan 8.270 nan 0.000 0.446 62 W N -3.683 117.418 121.300 -0.331 0.000 3.283 62 W HA 0.255 4.914 4.660 -0.000 0.000 0.235 62 W C 1.250 177.368 176.519 -0.669 0.000 1.123 62 W CA -0.616 56.303 57.345 -0.710 0.000 1.534 62 W CB -0.224 28.403 29.460 -1.389 0.000 0.839 62 W HN -0.030 nan 8.180 nan 0.000 0.734 63 W N 0.095 121.516 121.300 0.201 0.000 2.842 63 W HA 0.273 4.933 4.660 -0.001 0.000 0.267 63 W C 0.741 177.295 176.519 0.059 0.000 1.219 63 W CA 0.022 57.441 57.345 0.123 0.000 1.458 63 W CB -0.034 29.489 29.460 0.105 0.000 1.006 63 W HN -0.300 nan 8.180 nan 0.000 0.603 64 c N -0.803 117.921 118.600 0.206 0.000 3.171 64 c HA 0.653 5.222 4.570 -0.000 0.000 0.308 64 c C -0.610 173.485 174.090 0.008 0.000 1.334 64 c CA -1.382 54.997 56.329 0.083 0.000 1.473 64 c CB 0.959 43.486 42.510 0.029 0.000 1.866 64 c HN 0.149 nan 8.230 nan 0.000 0.465 65 N N 0.895 119.576 118.700 -0.032 0.000 2.422 65 N HA 0.473 5.213 4.740 -0.000 0.000 0.266 65 N C 0.103 175.565 175.510 -0.080 0.000 1.007 65 N CA -0.025 52.998 53.050 -0.045 0.000 0.941 65 N CB 0.981 39.447 38.487 -0.034 0.000 1.115 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 2.058 122.427 120.400 -0.051 0.000 2.469 66 D HA 0.191 4.830 4.640 -0.000 0.000 0.213 66 D C 1.084 177.383 176.300 -0.002 0.000 1.135 66 D CA 0.156 54.135 54.000 -0.037 0.000 0.834 66 D CB -0.358 40.464 40.800 0.036 0.000 1.009 66 D HN 0.674 nan 8.370 nan 0.000 0.507 67 G N 2.072 110.866 108.800 -0.011 0.000 2.196 67 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.268 67 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.268 67 G C 0.801 175.699 174.900 -0.003 0.000 0.975 67 G CA 0.600 45.695 45.100 -0.009 0.000 0.648 67 G HN 0.675 nan 8.290 nan 0.000 0.538 68 R N -1.188 119.316 120.500 0.007 0.000 2.615 68 R HA 0.437 4.777 4.340 -0.000 0.000 0.448 68 R C -0.413 175.885 176.300 -0.002 0.000 1.009 68 R CA 0.150 56.254 56.100 0.006 0.000 1.111 68 R CB -0.060 30.254 30.300 0.023 0.000 1.461 68 R HN 0.134 nan 8.270 nan 0.000 0.587 69 T N 2.415 116.957 114.554 -0.020 0.000 3.241 69 T HA 0.327 4.677 4.350 -0.000 0.000 0.387 69 T C -2.631 172.024 174.700 -0.075 0.000 1.451 69 T CA -1.466 60.606 62.100 -0.046 0.000 1.363 69 T CB 1.466 70.304 68.868 -0.051 0.000 1.074 69 T HN 0.029 nan 8.240 nan 0.000 0.598 70 P HA 0.213 nan 4.420 nan 0.000 0.261 70 P C 1.184 178.421 177.300 -0.106 0.000 1.173 70 P CA 1.108 64.164 63.100 -0.073 0.000 0.760 70 P CB 0.277 31.943 31.700 -0.057 0.000 0.783 71 G N 1.791 110.528 108.800 -0.105 0.000 2.179 71 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.260 71 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.260 71 G C 0.438 175.223 174.900 -0.192 0.000 0.977 71 G CA 0.334 45.357 45.100 -0.129 0.000 0.641 71 G HN 0.827 nan 8.290 nan 0.000 0.533 72 S N -0.167 115.412 115.700 -0.201 0.000 2.624 72 S HA 0.781 5.251 4.470 -0.000 0.000 0.263 72 S C 0.638 175.114 174.600 -0.206 0.000 1.287 72 S CA -0.371 57.663 58.200 -0.276 0.000 0.990 72 S CB 1.692 64.750 63.200 -0.237 0.000 0.950 72 S HN 0.530 nan 8.310 nan 0.000 0.561 73 R N 0.522 120.883 120.500 -0.231 0.000 2.810 73 R HA 0.451 4.791 4.340 -0.000 0.000 0.245 73 R C -0.687 175.562 176.300 -0.084 0.000 1.168 73 R CA -0.789 55.237 56.100 -0.124 0.000 1.096 73 R CB 0.377 30.631 30.300 -0.076 0.000 1.259 73 R HN 0.783 nan 8.270 nan 0.000 0.518 74 N N 1.189 119.869 118.700 -0.033 0.000 2.703 74 N HA 0.144 4.884 4.740 -0.000 0.000 0.283 74 N C 0.277 175.820 175.510 0.055 0.000 1.851 74 N CA -0.016 53.042 53.050 0.014 0.000 0.826 74 N CB 0.136 38.627 38.487 0.006 0.000 1.239 74 N HN 0.523 nan 8.380 nan 0.000 0.495 75 L N -0.720 120.546 121.223 0.072 0.000 2.275 75 L HA -0.002 4.337 4.340 -0.000 0.000 0.215 75 L C 1.411 178.414 176.870 0.222 0.000 1.119 75 L CA 0.736 55.651 54.840 0.126 0.000 0.790 75 L CB -0.147 41.953 42.059 0.069 0.000 0.919 75 L HN 0.422 nan 8.230 nan 0.000 0.443 76 c N -0.248 118.511 118.600 0.265 0.000 2.626 76 c HA 0.109 4.679 4.570 -0.000 0.000 0.266 76 c C 1.095 175.246 174.090 0.103 0.000 1.317 76 c CA -0.579 55.865 56.329 0.191 0.000 1.716 76 c CB -1.477 41.151 42.510 0.195 0.000 1.819 76 c HN 0.590 nan 8.230 nan 0.000 0.578 77 N N 1.688 120.439 118.700 0.085 0.000 2.714 77 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 77 N C -0.613 174.915 175.510 0.030 0.000 1.024 77 N CA 1.421 54.499 53.050 0.047 0.000 0.726 77 N CB -1.104 37.407 38.487 0.040 0.000 0.908 77 N HN 0.754 nan 8.380 nan 0.000 0.542 78 I N -3.898 116.687 120.570 0.026 0.000 2.913 78 I HA 0.633 4.803 4.170 -0.000 0.000 0.302 78 I C -2.776 173.327 176.117 -0.023 0.000 1.246 78 I CA -2.263 59.038 61.300 0.002 0.000 1.010 78 I CB 2.795 40.797 38.000 0.004 0.000 1.259 78 I HN -0.276 nan 8.210 nan 0.000 0.434 79 P HA 0.162 nan 4.420 nan 0.000 0.275 79 P C 0.496 177.708 177.300 -0.147 0.000 1.227 79 P CA -0.180 62.870 63.100 -0.083 0.000 0.781 79 P CB 1.311 32.972 31.700 -0.066 0.000 0.906 80 c N 1.644 120.079 118.600 -0.275 0.000 2.410 80 c HA -0.136 4.434 4.570 -0.000 0.000 0.281 80 c C 2.969 176.790 174.090 -0.450 0.000 1.318 80 c CA 1.771 57.773 56.329 -0.545 0.000 1.776 80 c CB -1.886 39.877 42.510 -1.244 0.000 1.942 80 c HN 0.724 nan 8.230 nan 0.000 0.508 81 S N 2.059 117.594 115.700 -0.274 0.000 2.400 81 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 81 S C 1.936 176.504 174.600 -0.054 0.000 1.025 81 S CA 1.443 59.577 58.200 -0.111 0.000 0.993 81 S CB -0.557 62.610 63.200 -0.055 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.609 124.391 122.820 -0.063 0.000 2.070 82 A HA 0.184 4.504 4.320 -0.000 0.000 0.220 82 A C 2.100 179.675 177.584 -0.014 0.000 1.159 82 A CA 1.147 53.166 52.037 -0.030 0.000 0.656 82 A CB -0.749 18.233 19.000 -0.030 0.000 0.800 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.865 120.348 121.223 -0.016 0.000 2.599 83 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 83 L C 1.207 178.121 176.870 0.074 0.000 1.141 83 L CA 0.111 54.969 54.840 0.030 0.000 0.877 83 L CB -0.073 42.023 42.059 0.061 0.000 1.009 83 L HN 0.337 nan 8.230 nan 0.000 0.447 84 L N -1.679 119.586 121.223 0.070 0.000 2.693 84 L HA 0.176 4.515 4.340 -0.000 0.000 0.235 84 L C 1.214 178.128 176.870 0.073 0.000 1.127 84 L CA -0.141 54.757 54.840 0.096 0.000 0.914 84 L CB 0.420 42.549 42.059 0.117 0.000 1.193 84 L HN 0.086 nan 8.230 nan 0.000 0.502 85 S N -0.057 115.674 115.700 0.052 0.000 2.579 85 S HA -0.000 4.470 4.470 -0.000 0.000 0.275 85 S C 1.586 176.228 174.600 0.070 0.000 1.345 85 S CA 0.217 58.444 58.200 0.046 0.000 1.031 85 S CB 1.187 64.403 63.200 0.026 0.000 0.892 85 S HN 0.395 nan 8.310 nan 0.000 0.529 86 S N 1.956 117.691 115.700 0.058 0.000 2.419 86 S HA -0.089 4.380 4.470 -0.000 0.000 0.233 86 S C 0.530 175.206 174.600 0.126 0.000 1.016 86 S CA 0.732 58.974 58.200 0.071 0.000 0.974 86 S CB -0.423 62.778 63.200 0.001 0.000 0.786 86 S HN 0.816 nan 8.310 nan 0.000 0.492 87 D N 1.815 122.263 120.400 0.080 0.000 2.277 87 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 87 D C 1.016 177.316 176.300 -0.000 0.000 1.134 87 D CA -0.589 53.452 54.000 0.068 0.000 0.863 87 D CB 0.927 41.755 40.800 0.046 0.000 1.143 87 D HN 0.474 nan 8.370 nan 0.000 0.458 88 I N 0.863 121.375 120.570 -0.096 0.000 3.684 88 I HA 0.013 4.183 4.170 -0.000 0.000 0.304 88 I C 1.207 177.100 176.117 -0.372 0.000 1.278 88 I CA -0.261 60.897 61.300 -0.237 0.000 1.272 88 I CB -0.100 37.693 38.000 -0.347 0.000 1.029 88 I HN 0.101 nan 8.210 nan 0.000 0.458 89 T N 2.003 116.341 114.554 -0.360 0.000 2.624 89 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 89 T C 2.151 176.753 174.700 -0.164 0.000 1.041 89 T CA 2.258 64.195 62.100 -0.272 0.000 1.159 89 T CB -0.318 68.540 68.868 -0.017 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.082 123.840 122.820 -0.104 0.000 1.902 90 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 90 A C 2.643 180.175 177.584 -0.086 0.000 1.181 90 A CA 2.002 53.996 52.037 -0.070 0.000 0.623 90 A CB -0.882 18.095 19.000 -0.038 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.563 115.075 115.700 -0.104 0.000 2.368 91 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 91 S C 1.899 176.402 174.600 -0.162 0.000 1.030 91 S CA 1.414 59.556 58.200 -0.096 0.000 0.999 91 S CB -0.390 62.758 63.200 -0.086 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.853 122.617 119.914 -0.251 0.000 2.358 92 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 92 V C 2.094 178.005 176.094 -0.305 0.000 1.047 92 V CA 1.519 63.616 62.300 -0.339 0.000 1.035 92 V CB -0.775 30.818 31.823 -0.384 0.000 0.658 92 V HN 0.413 nan 8.190 nan 0.000 0.452 93 N N -0.567 118.006 118.700 -0.212 0.000 2.120 93 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 93 N C 1.833 177.254 175.510 -0.149 0.000 1.024 93 N CA 1.778 54.726 53.050 -0.170 0.000 0.852 93 N CB -0.884 37.546 38.487 -0.094 0.000 1.003 93 N HN 0.535 nan 8.380 nan 0.000 0.424 94 c N 0.816 119.346 118.600 -0.118 0.000 2.466 94 c HA 0.171 4.741 4.570 -0.000 0.000 0.278 94 c C 2.751 176.731 174.090 -0.183 0.000 1.288 94 c CA 0.854 57.119 56.329 -0.106 0.000 1.722 94 c CB -1.221 41.261 42.510 -0.048 0.000 2.017 94 c HN 0.474 nan 8.230 nan 0.000 0.488 95 A N 0.336 123.079 122.820 -0.128 0.000 1.940 95 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 95 A C 2.175 179.728 177.584 -0.051 0.000 1.176 95 A CA 1.855 53.902 52.037 0.017 0.000 0.631 95 A CB -0.560 18.422 19.000 -0.031 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.179 120.054 120.400 -0.278 0.000 2.057 96 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 96 K C 2.040 178.626 176.600 -0.023 0.000 1.049 96 K CA 1.664 57.751 56.287 -0.333 0.000 0.931 96 K CB -0.163 31.919 32.500 -0.696 0.000 0.714 96 K HN 0.456 nan 8.250 nan 0.000 0.440 97 K N 0.653 121.000 120.400 -0.088 0.000 2.057 97 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 97 K C 2.111 178.608 176.600 -0.171 0.000 1.050 97 K CA 1.159 57.419 56.287 -0.045 0.000 0.935 97 K CB -0.109 32.387 32.500 -0.007 0.000 0.715 97 K HN 0.103 nan 8.250 nan 0.000 0.439 98 I N 0.415 120.708 120.570 -0.461 0.000 2.202 98 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 98 I C 2.276 178.231 176.117 -0.271 0.000 1.091 98 I CA 0.882 61.732 61.300 -0.749 0.000 1.368 98 I CB -0.171 37.162 38.000 -1.112 0.000 1.058 98 I HN -0.029 nan 8.210 nan 0.000 0.410 99 V N -0.216 119.705 119.914 0.013 0.000 3.141 99 V HA -0.124 3.996 4.120 -0.000 0.000 0.265 99 V C 1.964 178.147 176.094 0.148 0.000 1.126 99 V CA 1.661 64.050 62.300 0.149 0.000 1.141 99 V CB -0.080 31.988 31.823 0.408 0.000 0.743 99 V HN 0.348 nan 8.190 nan 0.000 0.492 100 S N -0.532 115.251 115.700 0.139 0.000 2.575 100 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 100 S C 1.329 175.976 174.600 0.078 0.000 0.966 100 S CA 0.636 58.911 58.200 0.125 0.000 0.911 100 S CB -0.003 63.290 63.200 0.155 0.000 0.780 100 S HN 0.734 nan 8.310 nan 0.000 0.514 101 D N 0.653 121.086 120.400 0.054 0.000 2.347 101 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 101 D C 1.435 177.747 176.300 0.019 0.000 0.985 101 D CA 1.015 55.051 54.000 0.061 0.000 0.879 101 D CB 0.050 40.923 40.800 0.123 0.000 0.919 101 D HN 0.428 nan 8.370 nan 0.000 0.526 102 G N -0.327 108.484 108.800 0.018 0.000 3.006 102 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 102 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 102 G C 0.824 175.734 174.900 0.018 0.000 1.034 102 G CA -0.178 44.929 45.100 0.012 0.000 0.807 102 G HN 0.180 nan 8.290 nan 0.000 0.469 103 N N 1.770 120.472 118.700 0.004 0.000 2.214 103 N HA 0.395 5.135 4.740 -0.000 0.000 0.214 103 N C 1.442 176.969 175.510 0.028 0.000 1.132 103 N CA 1.300 54.361 53.050 0.019 0.000 0.856 103 N CB 1.103 39.592 38.487 0.002 0.000 1.020 103 N HN 1.215 nan 8.380 nan 0.000 0.509 104 G N 1.892 110.709 108.800 0.028 0.000 2.564 104 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.273 104 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.273 104 G C 0.782 175.551 174.900 -0.217 0.000 1.242 104 G CA 0.290 45.401 45.100 0.019 0.000 0.951 104 G HN 0.245 nan 8.290 nan 0.000 0.564 105 M N 1.535 120.739 119.600 -0.659 0.000 2.659 105 M HA 0.033 4.513 4.480 -0.000 0.000 0.243 105 M C 1.994 178.147 176.300 -0.245 0.000 1.111 105 M CA 0.505 55.291 55.300 -0.857 0.000 1.070 105 M CB -0.377 30.793 32.600 -2.383 0.000 1.525 105 M HN 0.481 nan 8.290 nan 0.000 0.517 106 N N 1.206 119.914 118.700 0.013 0.000 2.443 106 N HA -0.094 4.645 4.740 -0.000 0.000 0.184 106 N C 1.638 177.213 175.510 0.109 0.000 1.037 106 N CA 1.100 54.299 53.050 0.248 0.000 0.896 106 N CB -0.050 38.566 38.487 0.216 0.000 0.959 106 N HN 0.367 nan 8.380 nan 0.000 0.442 107 A N 0.411 123.190 122.820 -0.067 0.000 2.024 107 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 107 A C 0.682 178.077 177.584 -0.315 0.000 1.164 107 A CA 0.635 52.503 52.037 -0.282 0.000 0.643 107 A CB -0.231 18.395 19.000 -0.623 0.000 0.806 107 A HN 0.302 nan 8.150 nan 0.000 0.451 108 W N 0.076 121.377 121.300 0.001 0.000 2.283 108 W HA 0.388 5.048 4.660 -0.001 0.000 0.317 108 W C 0.640 177.239 176.519 0.132 0.000 1.042 108 W CA -0.902 56.476 57.345 0.054 0.000 1.348 108 W CB 1.039 30.507 29.460 0.014 0.000 1.216 108 W HN -0.031 nan 8.180 nan 0.000 0.404 109 V N 3.778 123.842 119.914 0.250 0.000 2.332 109 V HA -0.336 3.783 4.120 -0.000 0.000 0.248 109 V C 2.281 178.479 176.094 0.172 0.000 1.055 109 V CA 2.723 65.129 62.300 0.177 0.000 1.038 109 V CB -0.895 30.995 31.823 0.111 0.000 0.651 109 V HN 0.688 nan 8.190 nan 0.000 0.450 110 A N -1.212 121.728 122.820 0.200 0.000 1.930 110 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 110 A C 1.934 179.608 177.584 0.149 0.000 1.175 110 A CA 1.781 53.901 52.037 0.137 0.000 0.627 110 A CB -0.826 18.271 19.000 0.163 0.000 0.815 110 A HN 0.752 nan 8.150 nan 0.000 0.443 111 W N 0.645 121.988 121.300 0.072 0.000 2.355 111 W HA -0.177 4.483 4.660 0.000 0.000 0.309 111 W C 2.404 178.933 176.519 0.017 0.000 1.206 111 W CA 2.041 59.393 57.345 0.011 0.000 1.284 111 W CB -0.214 29.218 29.460 -0.047 0.000 1.145 111 W HN 0.286 nan 8.180 nan 0.000 0.502 112 R N 0.221 120.817 120.500 0.160 0.000 2.091 112 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 112 R C 1.706 177.882 176.300 -0.207 0.000 1.136 112 R CA 1.985 58.034 56.100 -0.084 0.000 0.959 112 R CB -0.620 29.761 30.300 0.136 0.000 0.856 112 R HN 0.187 nan 8.270 nan 0.000 0.437 113 N N -0.102 118.529 118.700 -0.116 0.000 2.415 113 N HA -0.023 4.716 4.740 -0.000 0.000 0.176 113 N C 0.929 176.321 175.510 -0.196 0.000 1.042 113 N CA 0.843 53.814 53.050 -0.132 0.000 0.902 113 N CB 0.296 38.733 38.487 -0.083 0.000 0.986 113 N HN 0.310 nan 8.380 nan 0.000 0.447 114 R N -1.740 118.617 120.500 -0.238 0.000 2.517 114 R HA 0.329 4.669 4.340 -0.000 0.000 0.265 114 R C 0.874 177.068 176.300 -0.177 0.000 0.921 114 R CA 0.035 55.963 56.100 -0.287 0.000 1.054 114 R CB 0.540 30.506 30.300 -0.555 0.000 1.340 114 R HN 0.108 nan 8.270 nan 0.000 0.551 115 c N 0.433 118.855 118.600 -0.295 0.000 2.553 115 c HA 0.196 4.765 4.570 -0.000 0.000 0.447 115 c C 0.944 174.706 174.090 -0.547 0.000 1.351 115 c CA -0.454 55.688 56.329 -0.312 0.000 2.354 115 c CB 0.196 42.502 42.510 -0.339 0.000 2.905 115 c HN 0.248 nan 8.230 nan 0.000 0.554 116 K N 1.295 121.049 120.400 -1.077 0.000 2.491 116 K HA 0.284 4.604 4.320 -0.000 0.000 0.279 116 K C 1.179 177.551 176.600 -0.381 0.000 1.026 116 K CA 1.306 57.000 56.287 -0.989 0.000 1.070 116 K CB -0.193 31.619 32.500 -1.147 0.000 0.887 116 K HN 0.663 nan 8.250 nan 0.000 0.481 117 G N 2.483 111.171 108.800 -0.186 0.000 2.184 117 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 117 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 117 G C 0.239 175.113 174.900 -0.043 0.000 0.975 117 G CA 0.788 45.841 45.100 -0.078 0.000 0.642 117 G HN 0.854 nan 8.290 nan 0.000 0.536 118 T N -2.133 112.397 114.554 -0.040 0.000 2.862 118 T HA 0.511 4.860 4.350 -0.000 0.000 0.276 118 T C 0.143 174.882 174.700 0.065 0.000 0.974 118 T CA 0.297 62.408 62.100 0.018 0.000 0.966 118 T CB 1.750 70.649 68.868 0.052 0.000 1.072 118 T HN 0.098 nan 8.240 nan 0.000 0.538 119 D N 1.188 121.630 120.400 0.069 0.000 2.541 119 D HA 0.069 4.708 4.640 -0.000 0.000 0.231 119 D C 1.573 177.955 176.300 0.136 0.000 1.163 119 D CA -0.310 53.734 54.000 0.073 0.000 1.077 119 D CB -0.521 40.295 40.800 0.027 0.000 1.110 119 D HN 0.516 nan 8.370 nan 0.000 0.499 120 V N 1.060 121.097 119.914 0.205 0.000 2.913 120 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 120 V C 2.012 178.301 176.094 0.326 0.000 1.098 120 V CA 0.923 63.445 62.300 0.369 0.000 1.121 120 V CB -0.393 31.617 31.823 0.312 0.000 0.714 120 V HN 0.390 nan 8.190 nan 0.000 0.487 121 Q N 1.256 121.163 119.800 0.178 0.000 2.226 121 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 121 Q C 2.213 178.263 176.000 0.083 0.000 0.975 121 Q CA 1.953 57.835 55.803 0.132 0.000 0.866 121 Q CB -0.364 28.423 28.738 0.082 0.000 0.915 121 Q HN 0.755 nan 8.270 nan 0.000 0.440 122 A N -0.241 122.581 122.820 0.003 0.000 1.986 122 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 122 A C 1.597 179.059 177.584 -0.202 0.000 1.171 122 A CA 1.387 53.329 52.037 -0.158 0.000 0.640 122 A CB -1.219 17.597 19.000 -0.307 0.000 0.811 122 A HN 0.583 nan 8.150 nan 0.000 0.451 123 W N -0.124 121.211 121.300 0.058 0.000 2.595 123 W HA 0.106 4.765 4.660 -0.001 0.000 0.257 123 W C 1.600 178.151 176.519 0.053 0.000 1.267 123 W CA 0.814 58.199 57.345 0.066 0.000 1.300 123 W CB -0.141 29.367 29.460 0.081 0.000 1.120 123 W HN 0.516 nan 8.180 nan 0.000 0.618 124 I N -0.439 120.255 120.570 0.208 0.000 4.081 124 I HA 0.354 4.524 4.170 -0.000 0.000 0.333 124 I C 0.728 176.888 176.117 0.072 0.000 1.413 124 I CA -0.790 60.590 61.300 0.134 0.000 1.110 124 I CB -0.369 37.708 38.000 0.129 0.000 1.082 124 I HN -0.306 nan 8.210 nan 0.000 0.402 125 R N 1.693 122.217 120.500 0.041 0.000 2.537 125 R HA 0.568 4.908 4.340 -0.000 0.000 0.280 125 R C 0.971 177.277 176.300 0.010 0.000 1.058 125 R CA 0.581 56.688 56.100 0.012 0.000 1.057 125 R CB -0.094 30.194 30.300 -0.020 0.000 0.973 125 R HN 0.397 nan 8.270 nan 0.000 0.438 126 G N 0.918 109.724 108.800 0.010 0.000 2.212 126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.266 126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.266 126 G C -0.038 174.871 174.900 0.015 0.000 0.978 126 G CA 0.248 45.353 45.100 0.009 0.000 0.632 126 G HN 0.809 nan 8.290 nan 0.000 0.537 127 c N 0.963 119.577 118.600 0.023 0.000 2.435 127 c HA 0.615 5.185 4.570 -0.000 0.000 0.375 127 c C 1.156 175.258 174.090 0.020 0.000 1.281 127 c CA -0.813 55.530 56.329 0.023 0.000 1.963 127 c CB 0.696 43.225 42.510 0.031 0.000 2.490 127 c HN 0.563 nan 8.230 nan 0.000 0.557 128 R N 3.094 123.603 120.500 0.015 0.000 2.291 128 R HA 0.322 4.662 4.340 -0.000 0.000 0.333 128 R C -0.308 176.000 176.300 0.014 0.000 1.082 128 R CA -0.235 55.873 56.100 0.013 0.000 0.948 128 R CB -0.079 30.227 30.300 0.010 0.000 1.009 128 R HN 0.573 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502