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 3ed0_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAER 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.656 176.000 -0.574 0.000 1.003 11 Q CA 0.000 55.590 55.803 -0.355 0.000 1.022 11 Q CB 0.000 28.497 28.738 -0.401 0.000 1.108 12 F N 1.028 120.741 119.950 -0.395 0.000 2.467 12 F HA 0.580 5.112 4.527 0.009 0.000 0.336 12 F C -0.416 175.240 175.800 -0.241 0.000 1.123 12 F CA -0.447 57.417 58.000 -0.226 0.000 0.964 12 F CB 0.897 39.784 39.000 -0.188 0.000 1.136 12 F HN 0.338 nan 8.300 nan 0.000 0.447 13 F N 2.282 122.548 119.950 0.527 0.000 2.403 13 F HA 0.342 4.874 4.527 0.009 0.000 0.326 13 F C 1.529 177.393 175.800 0.106 0.000 1.099 13 F CA -0.688 57.426 58.000 0.189 0.000 1.036 13 F CB 0.319 39.375 39.000 0.093 0.000 1.336 13 F HN 0.368 nan 8.300 nan 0.000 0.497 14 I N 1.167 121.857 120.570 0.200 0.000 2.185 14 I HA -0.325 3.850 4.170 0.008 0.000 0.246 14 I C 2.082 178.252 176.117 0.088 0.000 1.088 14 I CA 1.839 63.196 61.300 0.094 0.000 1.347 14 I CB -0.630 37.408 38.000 0.064 0.000 1.041 14 I HN 0.700 nan 8.210 nan 0.000 0.415 15 E N -1.108 119.110 120.200 0.031 0.000 2.118 15 E HA -0.287 4.068 4.350 0.008 0.000 0.195 15 E C 2.004 178.624 176.600 0.034 0.000 0.992 15 E CA 2.033 58.405 56.400 -0.047 0.000 0.804 15 E CB -0.712 28.873 29.700 -0.192 0.000 0.741 15 E HN 0.683 nan 8.360 nan 0.000 0.458 16 H N 0.567 119.825 119.070 0.314 0.000 2.363 16 H HA 0.066 4.627 4.556 0.008 0.000 0.301 16 H C 2.161 177.787 175.328 0.496 0.000 1.074 16 H CA 1.176 57.539 56.048 0.524 0.000 1.354 16 H CB -0.040 30.069 29.762 0.578 0.000 1.397 16 H HN 0.039 nan 8.280 nan 0.000 0.516 17 I N 0.688 121.509 120.570 0.418 0.000 2.208 17 I HA -0.285 3.890 4.170 0.008 0.000 0.245 17 I C 1.857 178.092 176.117 0.197 0.000 1.097 17 I CA 1.245 62.706 61.300 0.268 0.000 1.363 17 I CB -0.276 37.746 38.000 0.035 0.000 1.051 17 I HN 0.242 nan 8.210 nan 0.000 0.413 18 L N -0.077 121.230 121.223 0.141 0.000 2.191 18 L HA -0.228 4.117 4.340 0.008 0.000 0.212 18 L C 2.457 179.346 176.870 0.033 0.000 1.103 18 L CA 1.253 56.137 54.840 0.073 0.000 0.769 18 L CB -0.452 41.641 42.059 0.057 0.000 0.908 18 L HN 0.339 nan 8.230 nan 0.000 0.438 19 Q N -0.815 119.028 119.800 0.073 0.000 2.378 19 Q HA -0.067 4.278 4.340 0.008 0.000 0.205 19 Q C 1.718 177.576 176.000 -0.235 0.000 0.954 19 Q CA 0.683 56.461 55.803 -0.042 0.000 0.901 19 Q CB 0.459 29.223 28.738 0.043 0.000 0.981 19 Q HN 0.468 nan 8.270 nan 0.000 0.483 20 I N -0.500 119.940 120.570 -0.218 0.000 3.136 20 I HA 0.059 4.234 4.170 0.008 0.000 0.262 20 I C 0.828 176.568 176.117 -0.629 0.000 1.132 20 I CA 0.467 61.461 61.300 -0.509 0.000 1.450 20 I CB -0.338 37.329 38.000 -0.554 0.000 1.315 20 I HN 0.066 nan 8.210 nan 0.000 0.460 21 L N 3.780 124.854 121.223 -0.247 0.000 2.349 21 L HA 0.156 4.501 4.340 0.008 0.000 0.275 21 L C -1.145 175.692 176.870 -0.055 0.000 1.115 21 L CA -1.005 53.776 54.840 -0.100 0.000 0.820 21 L CB 0.589 42.742 42.059 0.158 0.000 1.135 21 L HN -0.008 nan 8.230 nan 0.000 0.445 22 P HA -0.038 nan 4.420 nan 0.000 0.240 22 P C 0.040 177.277 177.300 -0.105 0.000 1.190 22 P CA 0.390 63.415 63.100 -0.125 0.000 0.781 22 P CB 0.133 31.724 31.700 -0.182 0.000 0.931 23 H N 0.665 119.717 119.070 -0.030 0.000 2.897 23 H HA 0.278 4.838 4.556 0.008 0.000 0.347 23 H C 1.110 176.436 175.328 -0.003 0.000 1.068 23 H CA 0.589 56.628 56.048 -0.016 0.000 1.426 23 H CB 0.327 30.085 29.762 -0.007 0.000 1.410 23 H HN -0.068 nan 8.280 nan 0.000 0.597 24 R N 0.959 121.527 120.500 0.113 0.000 2.922 24 R HA 0.209 4.554 4.340 0.008 0.000 0.256 24 R C -0.895 175.471 176.300 0.111 0.000 1.138 24 R CA -1.309 54.854 56.100 0.104 0.000 0.995 24 R CB 0.777 31.123 30.300 0.076 0.000 1.226 24 R HN 0.640 nan 8.270 nan 0.000 0.481 25 Y N 3.687 124.003 120.300 0.026 0.000 2.610 25 Y HA 0.082 4.638 4.550 0.010 0.000 0.332 25 Y C -1.158 174.749 175.900 0.011 0.000 1.201 25 Y CA -0.561 57.551 58.100 0.020 0.000 1.465 25 Y CB 0.575 39.043 38.460 0.013 0.000 1.283 25 Y HN 0.287 nan 8.280 nan 0.000 0.563 26 P HA 0.171 nan 4.420 nan 0.000 0.240 26 P C -0.517 176.556 177.300 -0.378 0.000 1.854 26 P CA 0.140 62.644 63.100 -0.994 0.000 1.081 26 P CB 0.335 31.286 31.700 -1.248 0.000 1.646 27 M N 0.007 119.510 119.600 -0.161 0.000 2.502 27 M HA 0.202 4.687 4.480 0.008 0.000 0.351 27 M C -0.122 176.194 176.300 0.027 0.000 1.118 27 M CA -0.545 54.727 55.300 -0.047 0.000 0.952 27 M CB 0.564 33.171 32.600 0.011 0.000 1.424 27 M HN 0.006 nan 8.290 nan 0.000 0.529 28 L N 2.171 123.411 121.223 0.028 0.000 2.272 28 L HA 0.396 4.741 4.340 0.008 0.000 0.284 28 L C -0.204 176.679 176.870 0.022 0.000 1.045 28 L CA 0.296 55.159 54.840 0.037 0.000 0.842 28 L CB 0.161 42.269 42.059 0.080 0.000 1.224 28 L HN 0.243 nan 8.230 nan 0.000 0.430 29 L N 6.143 127.363 121.223 -0.005 0.000 3.062 29 L HA 0.403 4.748 4.340 0.008 0.000 0.255 29 L C -0.668 176.262 176.870 0.099 0.000 1.274 29 L CA -0.307 54.577 54.840 0.074 0.000 1.047 29 L CB 0.198 42.343 42.059 0.144 0.000 1.402 29 L HN 0.317 nan 8.230 nan 0.000 0.550 30 V N -1.420 118.507 119.914 0.023 0.000 2.569 30 V HA 0.274 4.399 4.120 0.008 0.000 0.301 30 V C -0.160 175.879 176.094 -0.091 0.000 1.044 30 V CA -0.493 61.812 62.300 0.009 0.000 0.874 30 V CB 2.201 33.984 31.823 -0.068 0.000 1.002 30 V HN 0.082 nan 8.190 nan 0.000 0.424 31 D N 2.517 122.801 120.400 -0.193 0.000 2.277 31 D HA 0.157 4.802 4.640 0.008 0.000 0.209 31 D C 0.836 176.934 176.300 -0.337 0.000 0.970 31 D CA 0.716 54.574 54.000 -0.237 0.000 0.874 31 D CB 0.816 41.465 40.800 -0.252 0.000 0.982 31 D HN 0.478 nan 8.370 nan 0.000 0.504 32 R N 0.046 120.209 120.500 -0.562 0.000 2.629 32 R HA 0.326 4.671 4.340 0.008 0.000 0.266 32 R C -1.786 174.248 176.300 -0.443 0.000 1.051 32 R CA -0.562 55.221 56.100 -0.529 0.000 0.895 32 R CB 1.673 31.593 30.300 -0.634 0.000 1.246 32 R HN -0.225 nan 8.270 nan 0.000 0.459 33 I N 3.685 124.052 120.570 -0.339 0.000 2.330 33 I HA 0.170 4.345 4.170 0.008 0.000 0.289 33 I C 1.424 177.474 176.117 -0.112 0.000 1.001 33 I CA -0.270 60.888 61.300 -0.236 0.000 1.193 33 I CB 1.316 39.127 38.000 -0.315 0.000 1.345 33 I HN 0.888 nan 8.210 nan 0.000 0.461 34 T N 2.037 116.564 114.554 -0.044 0.000 3.010 34 T HA 0.232 4.587 4.350 0.008 0.000 0.252 34 T C 0.559 175.264 174.700 0.009 0.000 1.047 34 T CA 0.242 62.333 62.100 -0.014 0.000 1.140 34 T CB 0.372 69.257 68.868 0.028 0.000 0.885 34 T HN 0.545 nan 8.240 nan 0.000 0.464 35 E N 0.228 120.442 120.200 0.024 0.000 2.292 35 E HA 0.659 5.014 4.350 0.008 0.000 0.272 35 E C -2.077 174.571 176.600 0.082 0.000 0.881 35 E CA -0.881 55.550 56.400 0.052 0.000 0.754 35 E CB 2.690 32.414 29.700 0.039 0.000 1.201 35 E HN 0.129 nan 8.360 nan 0.000 0.425 36 L N 2.144 123.441 121.223 0.123 0.000 2.476 36 L HA 0.311 4.656 4.340 0.008 0.000 0.269 36 L C -1.681 175.257 176.870 0.114 0.000 0.965 36 L CA -0.028 54.895 54.840 0.139 0.000 0.845 36 L CB 1.722 43.929 42.059 0.245 0.000 1.259 36 L HN 0.500 nan 8.230 nan 0.000 0.403 37 Q N 4.674 124.523 119.800 0.083 0.000 2.397 37 Q HA 0.645 4.990 4.340 0.008 0.000 0.260 37 Q C -0.291 175.743 176.000 0.057 0.000 1.002 37 Q CA -0.769 55.076 55.803 0.069 0.000 0.716 37 Q CB 1.938 30.713 28.738 0.061 0.000 1.258 37 Q HN 0.866 nan 8.270 nan 0.000 0.477 38 A N 2.715 125.567 122.820 0.053 0.000 2.598 38 A HA -0.108 4.217 4.320 0.008 0.000 0.239 38 A C 0.483 178.095 177.584 0.047 0.000 1.032 38 A CA 1.030 53.089 52.037 0.037 0.000 0.760 38 A CB -0.449 18.574 19.000 0.039 0.000 0.946 38 A HN 1.087 nan 8.150 nan 0.000 0.512 39 N N 0.495 119.231 118.700 0.061 0.000 2.732 39 N HA -0.275 4.470 4.740 0.008 0.000 0.250 39 N C 0.856 176.398 175.510 0.053 0.000 1.097 39 N CA 1.663 54.744 53.050 0.052 0.000 0.812 39 N CB -0.668 37.833 38.487 0.024 0.000 1.148 39 N HN 0.871 nan 8.380 nan 0.000 0.572 40 Q N -0.512 119.326 119.800 0.063 0.000 2.517 40 Q HA 0.226 4.571 4.340 0.008 0.000 0.188 40 Q C 0.167 176.208 176.000 0.068 0.000 0.736 40 Q CA 0.368 56.208 55.803 0.060 0.000 0.834 40 Q CB 0.655 29.425 28.738 0.053 0.000 1.198 40 Q HN 0.382 nan 8.270 nan 0.000 0.596 41 K N -0.427 120.012 120.400 0.065 0.000 2.571 41 K HA 0.661 4.986 4.320 0.008 0.000 0.289 41 K C -1.654 174.982 176.600 0.059 0.000 1.028 41 K CA -0.780 55.547 56.287 0.068 0.000 0.895 41 K CB 1.844 34.390 32.500 0.077 0.000 1.534 41 K HN 0.151 nan 8.250 nan 0.000 0.421 42 I N 1.126 121.729 120.570 0.055 0.000 2.722 42 I HA 0.374 4.549 4.170 0.008 0.000 0.292 42 I C -1.903 174.219 176.117 0.008 0.000 1.267 42 I CA -0.961 60.360 61.300 0.035 0.000 1.036 42 I CB 2.306 40.321 38.000 0.025 0.000 1.281 42 I HN 0.493 nan 8.210 nan 0.000 0.423 43 V N 6.945 126.843 119.914 -0.028 0.000 2.487 43 V HA 0.942 5.067 4.120 0.008 0.000 0.298 43 V C -0.004 176.039 176.094 -0.085 0.000 1.028 43 V CA -0.136 62.085 62.300 -0.132 0.000 0.860 43 V CB 1.134 32.867 31.823 -0.150 0.000 0.991 43 V HN 0.870 nan 8.190 nan 0.000 0.427 44 A N 4.576 127.361 122.820 -0.058 0.000 2.567 44 A HA 1.065 5.390 4.320 0.008 0.000 0.289 44 A C -1.571 176.052 177.584 0.065 0.000 1.177 44 A CA -0.587 51.453 52.037 0.006 0.000 0.694 44 A CB 2.188 21.178 19.000 -0.016 0.000 1.292 44 A HN 1.467 nan 8.150 nan 0.000 0.425 45 Y N -1.381 118.844 120.300 -0.125 0.000 2.689 45 Y HA 0.809 5.363 4.550 0.007 0.000 0.333 45 Y C -1.061 174.731 175.900 -0.180 0.000 1.208 45 Y CA -0.999 56.924 58.100 -0.296 0.000 1.055 45 Y CB 1.338 39.645 38.460 -0.255 0.000 1.304 45 Y HN 0.762 nan 8.280 nan 0.000 0.455 46 K N 2.317 122.634 120.400 -0.139 0.000 2.482 46 K HA 0.420 4.745 4.320 0.008 0.000 0.251 46 K C -1.612 174.985 176.600 -0.005 0.000 0.936 46 K CA -0.758 55.472 56.287 -0.096 0.000 0.791 46 K CB 1.468 33.950 32.500 -0.029 0.000 1.213 46 K HN 0.881 nan 8.250 nan 0.000 0.428 47 N N 3.179 121.905 118.700 0.044 0.000 2.525 47 N HA 0.262 5.007 4.740 0.008 0.000 0.271 47 N C -0.522 174.966 175.510 -0.037 0.000 1.194 47 N CA -0.098 52.982 53.050 0.050 0.000 0.964 47 N CB 0.612 39.157 38.487 0.098 0.000 1.126 47 N HN 0.437 nan 8.380 nan 0.000 0.452 48 I N 0.895 121.435 120.570 -0.049 0.000 2.389 48 I HA 0.274 4.449 4.170 0.008 0.000 0.288 48 I C 0.661 176.813 176.117 0.059 0.000 0.999 48 I CA -0.376 60.901 61.300 -0.038 0.000 1.129 48 I CB 0.851 38.784 38.000 -0.111 0.000 1.288 48 I HN 0.289 nan 8.210 nan 0.000 0.444 49 T N 4.185 118.826 114.554 0.145 0.000 2.906 49 T HA 0.381 4.736 4.350 0.008 0.000 0.295 49 T C 0.583 175.379 174.700 0.161 0.000 1.075 49 T CA -0.376 61.802 62.100 0.130 0.000 1.005 49 T CB 1.090 70.034 68.868 0.127 0.000 1.136 49 T HN 0.350 nan 8.240 nan 0.000 0.498 50 F N 3.159 123.075 119.950 -0.056 0.000 2.269 50 F HA 0.147 4.678 4.527 0.008 0.000 0.301 50 F C 1.770 177.645 175.800 0.126 0.000 1.082 50 F CA 1.244 59.179 58.000 -0.108 0.000 1.360 50 F CB -0.087 38.845 39.000 -0.114 0.000 1.041 50 F HN 0.674 nan 8.300 nan 0.000 0.512 51 N N 1.285 120.067 118.700 0.138 0.000 2.715 51 N HA -0.058 4.687 4.740 0.008 0.000 0.254 51 N C -0.868 174.704 175.510 0.103 0.000 1.306 51 N CA 0.113 53.218 53.050 0.092 0.000 0.956 51 N CB -0.336 38.227 38.487 0.128 0.000 1.296 51 N HN 0.466 nan 8.380 nan 0.000 0.512 52 E N -0.189 120.091 120.200 0.133 0.000 2.210 52 E HA 0.026 4.381 4.350 0.008 0.000 0.266 52 E C -0.175 176.448 176.600 0.038 0.000 0.883 52 E CA -0.681 55.807 56.400 0.147 0.000 0.761 52 E CB 1.723 31.554 29.700 0.218 0.000 1.156 52 E HN 0.094 nan 8.360 nan 0.000 0.412 53 D N 2.057 122.466 120.400 0.015 0.000 2.158 53 D HA -0.162 4.483 4.640 0.008 0.000 0.197 53 D C 1.583 177.811 176.300 -0.120 0.000 0.995 53 D CA 1.057 55.038 54.000 -0.031 0.000 0.846 53 D CB 0.262 41.068 40.800 0.010 0.000 0.941 53 D HN 0.267 nan 8.370 nan 0.000 0.456 54 V N 0.096 119.869 119.914 -0.235 0.000 2.370 54 V HA -0.277 3.848 4.120 0.008 0.000 0.252 54 V C 2.210 178.082 176.094 -0.370 0.000 1.068 54 V CA 1.539 63.611 62.300 -0.381 0.000 1.061 54 V CB -0.805 30.652 31.823 -0.609 0.000 0.656 54 V HN 0.223 nan 8.190 nan 0.000 0.455 55 F N 0.266 120.143 119.950 -0.122 0.000 2.546 55 F HA -0.067 4.464 4.527 0.008 0.000 0.298 55 F C 2.280 178.018 175.800 -0.103 0.000 1.120 55 F CA 0.730 58.659 58.000 -0.118 0.000 1.456 55 F CB -0.452 38.420 39.000 -0.214 0.000 1.088 55 F HN 0.212 nan 8.300 nan 0.000 0.572 56 N N 0.169 118.880 118.700 0.019 0.000 2.309 56 N HA -0.085 4.660 4.740 0.008 0.000 0.182 56 N C 2.022 177.558 175.510 0.044 0.000 1.018 56 N CA 1.383 54.452 53.050 0.032 0.000 0.876 56 N CB -0.376 38.114 38.487 0.004 0.000 0.972 56 N HN 0.344 nan 8.380 nan 0.000 0.434 57 G N -2.182 106.616 108.800 -0.003 0.000 3.228 57 G HA2 -0.028 3.937 3.960 0.008 0.000 0.245 57 G HA3 -0.028 3.937 3.960 0.008 0.000 0.245 57 G C 0.036 174.884 174.900 -0.086 0.000 1.051 57 G CA -0.064 45.029 45.100 -0.011 0.000 0.809 57 G HN 0.281 nan 8.290 nan 0.000 0.531 58 H N -0.220 118.686 119.070 -0.272 0.000 2.490 58 H HA 0.458 5.018 4.556 0.007 0.000 0.230 58 H C -1.496 173.613 175.328 -0.365 0.000 1.417 58 H CA -0.475 55.139 56.048 -0.723 0.000 1.449 58 H CB -0.120 29.201 29.762 -0.736 0.000 1.649 58 H HN 0.034 nan 8.280 nan 0.000 0.519 59 F N 1.319 121.329 119.950 0.100 0.000 2.611 59 F HA 0.438 4.968 4.527 0.006 0.000 0.324 59 F C -2.028 173.825 175.800 0.088 0.000 1.061 59 F CA -2.573 55.431 58.000 0.007 0.000 0.954 59 F CB 1.067 40.008 39.000 -0.099 0.000 1.301 59 F HN 0.244 nan 8.300 nan 0.000 0.482 60 P HA 0.089 nan 4.420 nan 0.000 0.264 60 P C -0.343 177.065 177.300 0.180 0.000 1.193 60 P CA 0.779 63.995 63.100 0.193 0.000 0.763 60 P CB 0.240 32.025 31.700 0.141 0.000 0.810 61 N N -0.009 118.796 118.700 0.174 0.000 2.778 61 N HA -0.239 4.506 4.740 0.008 0.000 0.249 61 N C -0.165 175.422 175.510 0.128 0.000 1.069 61 N CA 1.656 54.782 53.050 0.127 0.000 0.831 61 N CB -1.123 37.412 38.487 0.081 0.000 1.142 61 N HN 0.391 nan 8.380 nan 0.000 0.573 62 K N -0.670 119.845 120.400 0.193 0.000 2.897 62 K HA 0.238 4.563 4.320 0.008 0.000 0.243 62 K C -3.061 173.713 176.600 0.289 0.000 1.189 62 K CA -1.250 55.155 56.287 0.197 0.000 1.032 62 K CB 1.148 33.748 32.500 0.167 0.000 1.302 62 K HN -0.144 nan 8.250 nan 0.000 0.568 63 P HA 0.209 nan 4.420 nan 0.000 0.276 63 P C -0.665 176.838 177.300 0.340 0.000 1.264 63 P CA -0.003 63.267 63.100 0.283 0.000 0.769 63 P CB 0.507 32.179 31.700 -0.046 0.000 0.840 64 I N 4.633 125.563 120.570 0.600 0.000 2.500 64 I HA 0.224 4.399 4.170 0.008 0.000 0.286 64 I C 0.136 176.629 176.117 0.627 0.000 1.063 64 I CA -1.126 60.508 61.300 0.557 0.000 1.062 64 I CB 1.576 39.844 38.000 0.447 0.000 1.223 64 I HN 0.167 nan 8.210 nan 0.000 0.435 65 F N 8.965 129.173 119.950 0.430 0.000 2.578 65 F HA 0.225 4.756 4.527 0.008 0.000 0.381 65 F C -1.917 173.797 175.800 -0.143 0.000 1.069 65 F CA -1.581 56.466 58.000 0.078 0.000 1.231 65 F CB 0.404 39.502 39.000 0.163 0.000 1.086 65 F HN 0.236 nan 8.300 nan 0.000 0.564 66 P HA 0.056 nan 4.420 nan 0.000 0.263 66 P C 0.650 177.627 177.300 -0.538 0.000 1.195 66 P CA 0.525 63.078 63.100 -0.913 0.000 0.762 66 P CB 0.770 31.808 31.700 -1.104 0.000 0.799 67 G N 2.986 111.499 108.800 -0.479 0.000 2.469 67 G HA2 -0.273 3.692 3.960 0.008 0.000 0.219 67 G HA3 -0.273 3.692 3.960 0.008 0.000 0.219 67 G C 1.343 176.158 174.900 -0.142 0.000 1.150 67 G CA 1.168 45.908 45.100 -0.600 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.561 68 V N -1.069 118.727 119.914 -0.196 0.000 2.626 68 V HA 0.045 4.170 4.120 0.008 0.000 0.252 68 V C 2.561 178.602 176.094 -0.088 0.000 1.067 68 V CA 1.373 63.628 62.300 -0.075 0.000 1.081 68 V CB -0.431 31.306 31.823 -0.142 0.000 0.686 68 V HN 0.338 nan 8.190 nan 0.000 0.468 69 L N -0.698 120.386 121.223 -0.233 0.000 2.341 69 L HA 0.107 4.452 4.340 0.008 0.000 0.214 69 L C 2.533 179.467 176.870 0.107 0.000 1.115 69 L CA 1.051 55.757 54.840 -0.223 0.000 0.820 69 L CB -0.297 41.334 42.059 -0.714 0.000 0.944 69 L HN 0.284 nan 8.230 nan 0.000 0.452 70 I N -0.804 119.903 120.570 0.229 0.000 2.202 70 I HA -0.224 3.951 4.170 0.008 0.000 0.242 70 I C 2.441 178.756 176.117 0.330 0.000 1.091 70 I CA 0.920 62.500 61.300 0.467 0.000 1.368 70 I CB -0.216 38.088 38.000 0.507 0.000 1.058 70 I HN -0.005 nan 8.210 nan 0.000 0.410 71 V N 0.850 120.926 119.914 0.270 0.000 2.343 71 V HA -0.279 3.846 4.120 0.008 0.000 0.247 71 V C 2.532 178.741 176.094 0.191 0.000 1.051 71 V CA 2.111 64.540 62.300 0.215 0.000 1.036 71 V CB -0.655 31.285 31.823 0.196 0.000 0.654 71 V HN 0.421 nan 8.190 nan 0.000 0.451 72 E N 1.201 121.496 120.200 0.158 0.000 2.085 72 E HA -0.158 4.197 4.350 0.008 0.000 0.194 72 E C 2.212 178.797 176.600 -0.025 0.000 0.994 72 E CA 1.777 58.272 56.400 0.159 0.000 0.801 72 E CB -0.895 28.855 29.700 0.084 0.000 0.743 72 E HN 0.470 nan 8.360 nan 0.000 0.453 73 G N 0.008 108.756 108.800 -0.086 0.000 2.422 73 G HA2 -0.250 3.715 3.960 0.008 0.000 0.218 73 G HA3 -0.250 3.715 3.960 0.008 0.000 0.218 73 G C 1.614 175.921 174.900 -0.988 0.000 1.146 73 G CA 1.026 45.848 45.100 -0.463 0.000 0.769 73 G HN 0.275 nan 8.290 nan 0.000 0.547 74 M N 0.634 119.873 119.600 -0.601 0.000 2.200 74 M HA 0.094 4.579 4.480 0.008 0.000 0.265 74 M C 3.002 179.153 176.300 -0.249 0.000 1.066 74 M CA 1.163 56.219 55.300 -0.406 0.000 1.127 74 M CB -0.082 32.488 32.600 -0.050 0.000 1.379 74 M HN 0.304 nan 8.290 nan 0.000 0.420 75 A N 0.046 122.763 122.820 -0.171 0.000 1.898 75 A HA -0.193 4.132 4.320 0.008 0.000 0.216 75 A C 1.991 179.424 177.584 -0.252 0.000 1.181 75 A CA 1.460 53.357 52.037 -0.233 0.000 0.620 75 A CB -0.629 18.163 19.000 -0.346 0.000 0.819 75 A HN 0.513 nan 8.150 nan 0.000 0.442 76 Q N -0.287 119.346 119.800 -0.279 0.000 2.084 76 Q HA -0.118 4.227 4.340 0.008 0.000 0.202 76 Q C 2.459 178.352 176.000 -0.179 0.000 0.978 76 Q CA 1.746 57.380 55.803 -0.283 0.000 0.844 76 Q CB -0.183 28.312 28.738 -0.405 0.000 0.898 76 Q HN 0.650 nan 8.270 nan 0.000 0.426 77 S N 0.187 115.737 115.700 -0.250 0.000 2.368 77 S HA -0.140 4.335 4.470 0.008 0.000 0.225 77 S C 1.904 176.460 174.600 -0.075 0.000 1.030 77 S CA 1.154 59.262 58.200 -0.153 0.000 0.999 77 S CB -0.528 62.567 63.200 -0.176 0.000 0.844 77 S HN 0.639 nan 8.310 nan 0.000 0.459 78 G N 1.050 109.782 108.800 -0.113 0.000 2.422 78 G HA2 -0.005 3.960 3.960 0.008 0.000 0.218 78 G HA3 -0.005 3.960 3.960 0.008 0.000 0.218 78 G C 1.403 176.204 174.900 -0.165 0.000 1.140 78 G CA 0.841 45.878 45.100 -0.105 0.000 0.775 78 G HN 0.557 nan 8.290 nan 0.000 0.545 79 G N 0.382 109.103 108.800 -0.132 0.000 2.418 79 G HA2 -0.181 3.784 3.960 0.008 0.000 0.217 79 G HA3 -0.181 3.784 3.960 0.008 0.000 0.217 79 G C 1.590 176.504 174.900 0.024 0.000 1.158 79 G CA 0.764 45.791 45.100 -0.122 0.000 0.771 79 G HN 0.356 nan 8.290 nan 0.000 0.545 80 F N 0.682 120.611 119.950 -0.036 0.000 2.171 80 F HA -0.026 4.506 4.527 0.007 0.000 0.300 80 F C 2.287 177.994 175.800 -0.156 0.000 1.090 80 F CA 1.220 59.201 58.000 -0.031 0.000 1.293 80 F CB -0.055 38.868 39.000 -0.129 0.000 1.013 80 F HN 0.128 nan 8.300 nan 0.000 0.486 81 L N 0.584 121.786 121.223 -0.034 0.000 2.083 81 L HA -0.036 4.309 4.340 0.008 0.000 0.209 81 L C 2.356 178.874 176.870 -0.586 0.000 1.083 81 L CA 2.049 56.769 54.840 -0.200 0.000 0.752 81 L CB -1.424 40.552 42.059 -0.137 0.000 0.899 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 A N -0.895 121.393 122.820 -0.887 0.000 1.855 82 A HA -0.174 4.151 4.320 0.008 0.000 0.215 82 A C 2.126 179.064 177.584 -1.077 0.000 1.191 82 A CA 1.751 52.773 52.037 -1.691 0.000 0.613 82 A CB -1.127 16.808 19.000 -1.776 0.000 0.829 82 A HN 0.419 nan 8.150 nan 0.000 0.442 83 F N 1.231 120.785 119.950 -0.660 0.000 2.065 83 F HA -0.240 4.293 4.527 0.009 0.000 0.298 83 F C 3.047 178.605 175.800 -0.402 0.000 1.112 83 F CA 2.269 60.017 58.000 -0.420 0.000 1.212 83 F CB -0.929 37.866 39.000 -0.342 0.000 0.975 83 F HN 0.395 nan 8.300 nan 0.000 0.476 84 T N -4.041 110.338 114.554 -0.293 0.000 2.904 84 T HA -0.095 4.260 4.350 0.008 0.000 0.267 84 T C 2.097 176.691 174.700 -0.177 0.000 1.059 84 T CA 1.315 63.274 62.100 -0.234 0.000 1.137 84 T CB -0.628 68.044 68.868 -0.327 0.000 0.879 84 T HN 0.117 nan 8.240 nan 0.000 0.467 85 S N 1.216 116.748 115.700 -0.280 0.000 2.383 85 S HA 0.098 4.573 4.470 0.008 0.000 0.227 85 S C 1.797 176.305 174.600 -0.153 0.000 1.026 85 S CA 0.601 58.702 58.200 -0.164 0.000 0.981 85 S CB -0.406 62.709 63.200 -0.141 0.000 0.818 85 S HN 0.221 nan 8.310 nan 0.000 0.472 86 L N -0.158 120.848 121.223 -0.363 0.000 2.023 86 L HA 0.079 4.424 4.340 0.008 0.000 0.205 86 L C 1.337 177.861 176.870 -0.576 0.000 1.073 86 L CA 1.460 55.926 54.840 -0.624 0.000 0.745 86 L CB -0.551 40.692 42.059 -1.360 0.000 0.900 86 L HN 0.490 nan 8.230 nan 0.000 0.435 87 W N -0.788 120.511 121.300 -0.000 0.000 2.684 87 W HA 0.573 5.238 4.660 0.009 0.000 0.381 87 W C 0.940 177.459 176.519 -0.001 0.000 0.975 87 W CA 0.342 57.690 57.345 0.005 0.000 1.789 87 W CB -1.035 28.425 29.460 0.000 0.000 1.161 87 W HN 0.218 nan 8.180 nan 0.000 0.564 88 G N 1.918 110.801 108.800 0.138 0.000 2.752 88 G HA2 -0.330 3.635 3.960 0.008 0.000 0.234 88 G HA3 -0.330 3.635 3.960 0.008 0.000 0.234 88 G C -0.888 174.097 174.900 0.142 0.000 1.367 88 G CA -0.609 44.572 45.100 0.135 0.000 0.879 88 G HN 0.098 nan 8.290 nan 0.000 0.563 89 F N 2.365 122.343 119.950 0.047 0.000 2.541 89 F HA 0.473 5.005 4.527 0.008 0.000 0.347 89 F C 0.394 176.224 175.800 0.051 0.000 1.242 89 F CA -0.039 57.982 58.000 0.036 0.000 1.123 89 F CB 0.423 39.508 39.000 0.142 0.000 1.354 89 F HN 0.369 nan 8.300 nan 0.000 0.621 90 D N 7.943 128.198 120.400 -0.242 0.000 2.408 90 D HA 0.270 4.915 4.640 0.008 0.000 0.261 90 D C -2.105 174.007 176.300 -0.313 0.000 1.190 90 D CA -1.992 51.903 54.000 -0.175 0.000 0.910 90 D CB 1.763 42.535 40.800 -0.046 0.000 1.097 90 D HN 0.197 nan 8.370 nan 0.000 0.522 91 P HA -0.107 nan 4.420 nan 0.000 0.218 91 P C 1.166 178.339 177.300 -0.212 0.000 1.148 91 P CA 0.765 63.678 63.100 -0.311 0.000 0.822 91 P CB 0.622 32.203 31.700 -0.199 0.000 0.784 92 E N -0.553 119.550 120.200 -0.162 0.000 2.047 92 E HA -0.112 4.243 4.350 0.008 0.000 0.191 92 E C 2.113 178.600 176.600 -0.188 0.000 0.987 92 E CA 1.021 57.336 56.400 -0.142 0.000 0.799 92 E CB -0.765 28.873 29.700 -0.104 0.000 0.752 92 E HN 0.331 nan 8.360 nan 0.000 0.449 93 I N 0.922 121.346 120.570 -0.244 0.000 2.202 93 I HA -0.216 3.959 4.170 0.008 0.000 0.242 93 I C 2.482 178.407 176.117 -0.320 0.000 1.091 93 I CA 0.887 61.968 61.300 -0.364 0.000 1.368 93 I CB -0.430 37.218 38.000 -0.585 0.000 1.058 93 I HN -0.014 nan 8.210 nan 0.000 0.410 94 A N 2.218 124.874 122.820 -0.274 0.000 1.903 94 A HA -0.290 4.035 4.320 0.008 0.000 0.219 94 A C 2.235 179.685 177.584 -0.223 0.000 1.191 94 A CA 2.458 54.327 52.037 -0.281 0.000 0.638 94 A CB -0.816 17.901 19.000 -0.471 0.000 0.823 94 A HN 0.599 nan 8.150 nan 0.000 0.451 95 K N -0.144 120.136 120.400 -0.199 0.000 2.520 95 K HA -0.120 4.205 4.320 0.008 0.000 0.197 95 K C 1.330 177.864 176.600 -0.111 0.000 1.043 95 K CA 1.773 57.973 56.287 -0.146 0.000 0.944 95 K CB -0.698 31.728 32.500 -0.122 0.000 0.770 95 K HN 0.561 nan 8.250 nan 0.000 0.480 96 T N -2.248 112.238 114.554 -0.114 0.000 3.037 96 T HA 0.140 4.495 4.350 0.008 0.000 0.251 96 T C 0.498 175.171 174.700 -0.044 0.000 1.079 96 T CA -0.438 61.611 62.100 -0.085 0.000 1.067 96 T CB 0.178 68.980 68.868 -0.110 0.000 0.948 96 T HN -0.027 nan 8.240 nan 0.000 0.496 97 K N 1.761 122.157 120.400 -0.007 0.000 2.132 97 K HA 0.731 5.056 4.320 0.008 0.000 0.241 97 K C 0.187 176.832 176.600 0.075 0.000 1.000 97 K CA -0.897 55.442 56.287 0.087 0.000 0.911 97 K CB 1.772 34.436 32.500 0.274 0.000 1.093 97 K HN 0.531 nan 8.250 nan 0.000 0.460 98 I N -3.446 117.156 120.570 0.054 0.000 3.354 98 I HA 0.606 4.781 4.170 0.008 0.000 0.316 98 I C -0.927 175.146 176.117 -0.073 0.000 1.182 98 I CA -1.379 59.879 61.300 -0.071 0.000 0.942 98 I CB 2.128 39.984 38.000 -0.240 0.000 1.299 98 I HN 0.076 nan 8.210 nan 0.000 0.473 99 V N 1.432 121.224 119.914 -0.204 0.000 2.709 99 V HA 0.484 4.609 4.120 0.008 0.000 0.308 99 V C -1.429 174.523 176.094 -0.236 0.000 1.062 99 V CA -0.424 61.795 62.300 -0.136 0.000 0.901 99 V CB 1.850 33.679 31.823 0.010 0.000 1.003 99 V HN 0.594 nan 8.190 nan 0.000 0.425 100 Y N 2.540 122.849 120.300 0.016 0.000 2.393 100 Y HA 0.557 5.112 4.550 0.007 0.000 0.341 100 Y C -0.163 175.774 175.900 0.063 0.000 0.988 100 Y CA -0.562 57.574 58.100 0.061 0.000 1.078 100 Y CB 1.926 40.420 38.460 0.057 0.000 1.203 100 Y HN 0.563 nan 8.280 nan 0.000 0.453 101 F N 3.502 123.576 119.950 0.207 0.000 2.443 101 F HA 0.144 4.675 4.527 0.007 0.000 0.353 101 F C 0.946 176.815 175.800 0.115 0.000 1.101 101 F CA 0.389 58.465 58.000 0.127 0.000 1.226 101 F CB 0.789 39.846 39.000 0.095 0.000 1.140 101 F HN 0.618 nan 8.300 nan 0.000 0.557 102 M N 1.327 121.113 119.600 0.311 0.000 2.906 102 M HA 0.113 4.598 4.480 0.008 0.000 0.252 102 M C 0.123 176.538 176.300 0.191 0.000 1.359 102 M CA 0.539 55.956 55.300 0.194 0.000 1.239 102 M CB 0.555 33.224 32.600 0.116 0.000 1.229 102 M HN 0.627 nan 8.290 nan 0.000 0.547 103 T N -0.925 113.766 114.554 0.228 0.000 2.883 103 T HA 0.737 5.092 4.350 0.008 0.000 0.301 103 T C -0.854 173.985 174.700 0.232 0.000 1.158 103 T CA -0.810 61.395 62.100 0.174 0.000 1.007 103 T CB 2.305 71.234 68.868 0.102 0.000 1.186 103 T HN 0.101 nan 8.240 nan 0.000 0.499 104 I N 1.184 121.839 120.570 0.141 0.000 2.619 104 I HA 0.690 4.865 4.170 0.008 0.000 0.292 104 I C -1.350 174.806 176.117 0.066 0.000 1.100 104 I CA -0.578 60.798 61.300 0.128 0.000 1.043 104 I CB 2.321 40.344 38.000 0.038 0.000 1.239 104 I HN 0.756 nan 8.210 nan 0.000 0.420 105 D N 3.950 124.384 120.400 0.056 0.000 2.623 105 D HA 0.326 4.971 4.640 0.008 0.000 0.241 105 D C -1.103 175.202 176.300 0.009 0.000 1.241 105 D CA -0.543 53.474 54.000 0.028 0.000 0.788 105 D CB 1.690 42.508 40.800 0.030 0.000 1.413 105 D HN 0.453 nan 8.370 nan 0.000 0.429 106 K N -0.174 120.224 120.400 -0.004 0.000 3.156 106 K HA -0.141 4.184 4.320 0.008 0.000 0.266 106 K C -0.173 176.393 176.600 -0.057 0.000 0.966 106 K CA 0.673 56.947 56.287 -0.021 0.000 0.719 106 K CB -1.733 30.761 32.500 -0.009 0.000 1.333 106 K HN 0.289 nan 8.250 nan 0.000 0.468 107 V N -0.914 118.945 119.914 -0.092 0.000 2.481 107 V HA 0.561 4.686 4.120 0.008 0.000 0.286 107 V C -0.281 175.633 176.094 -0.300 0.000 1.042 107 V CA -0.441 61.729 62.300 -0.217 0.000 0.928 107 V CB 1.393 33.063 31.823 -0.254 0.000 0.986 107 V HN 0.301 nan 8.190 nan 0.000 0.462 108 K N 5.671 125.828 120.400 -0.405 0.000 2.513 108 K HA 0.565 4.890 4.320 0.008 0.000 0.251 108 K C -1.729 174.623 176.600 -0.414 0.000 0.939 108 K CA -0.268 55.836 56.287 -0.305 0.000 0.793 108 K CB 2.357 34.791 32.500 -0.110 0.000 1.241 108 K HN 0.642 nan 8.250 nan 0.000 0.431 109 F N 1.726 121.715 119.950 0.064 0.000 2.420 109 F HA 0.438 4.971 4.527 0.011 0.000 0.342 109 F C 1.386 177.227 175.800 0.068 0.000 1.113 109 F CA -0.593 57.452 58.000 0.076 0.000 1.059 109 F CB 1.584 40.636 39.000 0.087 0.000 1.128 109 F HN 0.416 nan 8.300 nan 0.000 0.475 110 R N 1.940 122.574 120.500 0.222 0.000 2.225 110 R HA 0.435 4.780 4.340 0.008 0.000 0.194 110 R C -0.380 176.005 176.300 0.142 0.000 0.949 110 R CA 0.279 56.467 56.100 0.145 0.000 1.088 110 R CB 0.736 31.091 30.300 0.092 0.000 1.106 110 R HN 0.467 nan 8.270 nan 0.000 0.566 111 I N 2.882 123.548 120.570 0.160 0.000 2.533 111 I HA 0.314 4.489 4.170 0.008 0.000 0.290 111 I C -2.421 173.792 176.117 0.160 0.000 1.056 111 I CA -2.620 58.761 61.300 0.134 0.000 1.057 111 I CB 2.480 40.542 38.000 0.102 0.000 1.240 111 I HN -0.134 nan 8.210 nan 0.000 0.423 112 P HA 0.129 nan 4.420 nan 0.000 0.271 112 P C -0.626 176.774 177.300 0.166 0.000 1.216 112 P CA -0.099 63.099 63.100 0.162 0.000 0.776 112 P CB 1.324 33.114 31.700 0.151 0.000 0.881 113 V N 3.497 123.537 119.914 0.211 0.000 2.481 113 V HA 0.507 4.632 4.120 0.008 0.000 0.286 113 V C 0.947 177.186 176.094 0.241 0.000 1.042 113 V CA 0.075 62.495 62.300 0.200 0.000 0.928 113 V CB 1.342 33.302 31.823 0.230 0.000 0.986 113 V HN 0.913 nan 8.190 nan 0.000 0.462 114 T N 2.839 117.487 114.554 0.157 0.000 2.812 114 T HA 0.602 4.957 4.350 0.008 0.000 0.294 114 T C -3.167 171.549 174.700 0.027 0.000 1.159 114 T CA -2.445 59.729 62.100 0.122 0.000 1.008 114 T CB 2.057 70.968 68.868 0.071 0.000 1.289 114 T HN 0.328 nan 8.240 nan 0.000 0.514 115 P HA 0.336 nan 4.420 nan 0.000 0.262 115 P C 1.047 178.328 177.300 -0.032 0.000 1.182 115 P CA 1.600 64.638 63.100 -0.102 0.000 0.761 115 P CB 0.190 31.791 31.700 -0.166 0.000 0.795 116 G N 1.799 110.594 108.800 -0.009 0.000 2.195 116 G HA2 -0.161 3.804 3.960 0.008 0.000 0.224 116 G HA3 -0.161 3.804 3.960 0.008 0.000 0.224 116 G C -0.109 174.783 174.900 -0.014 0.000 0.990 116 G CA -0.404 44.691 45.100 -0.008 0.000 0.639 116 G HN 0.486 nan 8.290 nan 0.000 0.514 117 D N 0.069 120.458 120.400 -0.018 0.000 2.264 117 D HA 0.523 5.168 4.640 0.008 0.000 0.249 117 D C 0.554 176.823 176.300 -0.053 0.000 1.070 117 D CA -0.283 53.698 54.000 -0.031 0.000 0.912 117 D CB 1.047 41.836 40.800 -0.019 0.000 1.193 117 D HN 0.331 nan 8.370 nan 0.000 0.427 118 R N 2.307 122.765 120.500 -0.070 0.000 2.247 118 R HA 0.276 4.621 4.340 0.008 0.000 0.329 118 R C -0.988 175.242 176.300 -0.116 0.000 1.014 118 R CA -0.781 55.263 56.100 -0.093 0.000 0.907 118 R CB 0.126 30.322 30.300 -0.174 0.000 1.146 118 R HN 0.196 nan 8.270 nan 0.000 0.499 119 L N 4.195 125.329 121.223 -0.148 0.000 2.342 119 L HA 0.228 4.573 4.340 0.008 0.000 0.285 119 L C -0.341 176.285 176.870 -0.407 0.000 1.095 119 L CA 0.419 55.110 54.840 -0.249 0.000 0.843 119 L CB 0.905 42.774 42.059 -0.317 0.000 1.201 119 L HN 0.601 nan 8.230 nan 0.000 0.445 120 E N 4.542 124.578 120.200 -0.272 0.000 2.146 120 E HA 0.208 4.563 4.350 0.008 0.000 0.282 120 E C -1.397 175.076 176.600 -0.212 0.000 0.989 120 E CA -0.582 55.672 56.400 -0.245 0.000 0.799 120 E CB 0.551 30.207 29.700 -0.074 0.000 1.088 120 E HN 0.581 nan 8.360 nan 0.000 0.397 121 Y N 3.031 123.315 120.300 -0.026 0.000 2.313 121 Y HA 0.251 4.805 4.550 0.007 0.000 0.332 121 Y C 0.241 176.034 175.900 -0.178 0.000 1.071 121 Y CA -0.739 57.349 58.100 -0.020 0.000 1.169 121 Y CB 1.046 39.496 38.460 -0.016 0.000 1.192 121 Y HN 0.428 nan 8.280 nan 0.000 0.487 122 H N 4.998 124.182 119.070 0.190 0.000 2.860 122 H HA 0.349 4.910 4.556 0.008 0.000 0.312 122 H C -1.142 174.244 175.328 0.098 0.000 0.995 122 H CA -0.493 55.623 56.048 0.113 0.000 1.311 122 H CB 1.218 31.026 29.762 0.077 0.000 1.478 122 H HN 0.406 nan 8.280 nan 0.000 0.508 123 L N 2.931 124.244 121.223 0.149 0.000 2.381 123 L HA 0.373 4.718 4.340 0.008 0.000 0.268 123 L C 0.367 177.293 176.870 0.093 0.000 0.997 123 L CA -0.612 54.292 54.840 0.107 0.000 0.818 123 L CB 2.425 44.521 42.059 0.063 0.000 1.310 123 L HN 0.708 nan 8.230 nan 0.000 0.416 124 E N 1.355 121.607 120.200 0.087 0.000 2.312 124 E HA 0.490 4.845 4.350 0.008 0.000 0.267 124 E C -1.408 175.245 176.600 0.088 0.000 0.894 124 E CA -0.733 55.717 56.400 0.082 0.000 0.773 124 E CB 2.984 32.728 29.700 0.074 0.000 1.241 124 E HN 0.228 nan 8.360 nan 0.000 0.432 125 V N 4.890 124.865 119.914 0.101 0.000 2.488 125 V HA 0.128 4.253 4.120 0.008 0.000 0.277 125 V C 0.546 176.684 176.094 0.075 0.000 1.046 125 V CA -0.073 62.300 62.300 0.122 0.000 0.986 125 V CB 0.380 32.293 31.823 0.151 0.000 0.989 125 V HN 0.843 nan 8.190 nan 0.000 0.475 126 L N 5.189 126.450 121.223 0.063 0.000 2.253 126 L HA 0.405 4.750 4.340 0.008 0.000 0.205 126 L C 0.982 177.860 176.870 0.012 0.000 1.078 126 L CA 0.507 55.368 54.840 0.035 0.000 0.805 126 L CB -0.079 41.998 42.059 0.031 0.000 0.963 126 L HN 0.688 nan 8.230 nan 0.000 0.459 127 K N -0.420 119.981 120.400 0.001 0.000 2.610 127 K HA 0.343 4.668 4.320 0.008 0.000 0.278 127 K C -1.792 174.729 176.600 -0.131 0.000 0.964 127 K CA -0.635 55.615 56.287 -0.061 0.000 0.859 127 K CB 1.867 34.319 32.500 -0.081 0.000 1.434 127 K HN 0.201 nan 8.250 nan 0.000 0.410 128 H N 0.177 118.966 119.070 -0.468 0.000 3.068 128 H HA 0.590 5.150 4.556 0.007 0.000 0.342 128 H C -1.867 173.105 175.328 -0.594 0.000 1.284 128 H CA -1.013 54.557 56.048 -0.797 0.000 1.181 128 H CB 2.010 30.688 29.762 -1.807 0.000 1.898 128 H HN 0.556 nan 8.280 nan 0.000 0.540 129 K N 2.650 122.706 120.400 -0.574 0.000 2.606 129 K HA 0.428 4.753 4.320 0.008 0.000 0.259 129 K C 0.374 176.842 176.600 -0.219 0.000 1.001 129 K CA 0.313 56.360 56.287 -0.399 0.000 0.881 129 K CB 1.271 33.600 32.500 -0.285 0.000 1.288 129 K HN 1.291 nan 8.250 nan 0.000 0.452 130 G N 3.556 112.270 108.800 -0.143 0.000 2.591 130 G HA2 -0.332 3.633 3.960 0.008 0.000 0.298 130 G HA3 -0.332 3.633 3.960 0.008 0.000 0.298 130 G C 0.572 175.504 174.900 0.052 0.000 1.195 130 G CA 0.442 45.525 45.100 -0.029 0.000 0.989 130 G HN 0.512 nan 8.290 nan 0.000 0.551 131 M N 0.574 120.223 119.600 0.082 0.000 2.556 131 M HA 0.334 4.819 4.480 0.008 0.000 0.245 131 M C 1.291 177.720 176.300 0.215 0.000 1.128 131 M CA 0.600 55.988 55.300 0.147 0.000 1.069 131 M CB -0.357 32.313 32.600 0.116 0.000 1.469 131 M HN 0.337 nan 8.290 nan 0.000 0.494 132 I N 0.331 120.966 120.570 0.109 0.000 2.301 132 I HA 0.069 4.244 4.170 0.008 0.000 0.292 132 I C -1.067 175.065 176.117 0.025 0.000 1.046 132 I CA -0.237 61.113 61.300 0.083 0.000 1.282 132 I CB 0.326 38.325 38.000 -0.001 0.000 1.409 132 I HN 0.102 nan 8.210 nan 0.000 0.484 133 W N 5.374 126.641 121.300 -0.054 0.000 2.587 133 W HA 0.474 5.138 4.660 0.006 0.000 0.324 133 W C -0.139 176.355 176.519 -0.041 0.000 1.040 133 W CA -0.554 56.766 57.345 -0.041 0.000 1.222 133 W CB 1.328 30.724 29.460 -0.107 0.000 1.381 133 W HN 0.350 nan 8.180 nan 0.000 0.483 134 Q N 3.442 123.324 119.800 0.136 0.000 2.341 134 Q HA 0.618 4.963 4.340 0.008 0.000 0.268 134 Q C -1.078 174.985 176.000 0.105 0.000 1.013 134 Q CA -0.579 55.278 55.803 0.090 0.000 0.798 134 Q CB 1.516 30.275 28.738 0.035 0.000 1.253 134 Q HN 0.498 nan 8.270 nan 0.000 0.457 135 V N 0.346 120.317 119.914 0.095 0.000 3.074 135 V HA 1.069 5.194 4.120 0.008 0.000 0.314 135 V C -0.347 175.786 176.094 0.065 0.000 1.117 135 V CA -0.248 62.104 62.300 0.087 0.000 1.014 135 V CB 1.807 33.680 31.823 0.083 0.000 1.057 135 V HN 0.772 nan 8.190 nan 0.000 0.438 136 G N -0.964 107.874 108.800 0.064 0.000 2.692 136 G HA2 0.941 4.906 3.960 0.008 0.000 0.291 136 G HA3 0.941 4.906 3.960 0.008 0.000 0.291 136 G C -0.397 174.543 174.900 0.067 0.000 1.423 136 G CA 0.011 45.146 45.100 0.058 0.000 0.843 136 G HN 1.904 nan 8.290 nan 0.000 0.486 137 G N -1.190 107.651 108.800 0.068 0.000 2.455 137 G HA2 0.722 4.687 3.960 0.008 0.000 0.223 137 G HA3 0.722 4.687 3.960 0.008 0.000 0.223 137 G C -0.411 174.542 174.900 0.089 0.000 1.226 137 G CA 1.108 46.260 45.100 0.088 0.000 0.948 137 G HN 1.907 nan 8.290 nan 0.000 0.478 138 T N -2.443 112.193 114.554 0.136 0.000 2.841 138 T HA 0.890 5.245 4.350 0.008 0.000 0.296 138 T C -0.496 174.342 174.700 0.230 0.000 1.166 138 T CA 0.235 62.415 62.100 0.133 0.000 1.007 138 T CB 1.690 70.599 68.868 0.069 0.000 1.253 138 T HN 2.205 nan 8.240 nan 0.000 0.511 139 A N 0.909 123.855 122.820 0.210 0.000 2.342 139 A HA 0.778 5.103 4.320 0.008 0.000 0.323 139 A C -0.604 177.079 177.584 0.165 0.000 1.125 139 A CA -0.785 51.398 52.037 0.243 0.000 0.785 139 A CB 1.225 20.393 19.000 0.280 0.000 1.221 139 A HN 0.812 nan 8.150 nan 0.000 0.463 140 Q N 0.433 120.320 119.800 0.145 0.000 2.397 140 Q HA 0.656 5.001 4.340 0.008 0.000 0.275 140 Q C -1.499 174.524 176.000 0.038 0.000 1.090 140 Q CA -0.889 54.969 55.803 0.092 0.000 0.809 140 Q CB 2.977 31.774 28.738 0.098 0.000 1.362 140 Q HN 0.479 nan 8.270 nan 0.000 0.431 141 V N 1.878 121.807 119.914 0.025 0.000 2.483 141 V HA 0.153 4.278 4.120 0.008 0.000 0.297 141 V C -0.470 175.622 176.094 -0.004 0.000 1.027 141 V CA -0.519 61.780 62.300 -0.001 0.000 0.855 141 V CB 1.586 33.416 31.823 0.011 0.000 0.995 141 V HN 0.942 nan 8.190 nan 0.000 0.424 142 D N 4.379 124.765 120.400 -0.023 0.000 2.704 142 D HA -0.175 4.470 4.640 0.008 0.000 0.232 142 D C 1.301 177.594 176.300 -0.013 0.000 1.183 142 D CA 2.091 56.077 54.000 -0.024 0.000 0.647 142 D CB -0.994 39.794 40.800 -0.020 0.000 1.013 142 D HN 1.508 nan 8.370 nan 0.000 0.415 143 G N -0.170 108.626 108.800 -0.008 0.000 2.234 143 G HA2 -0.360 3.605 3.960 0.008 0.000 0.260 143 G HA3 -0.360 3.605 3.960 0.008 0.000 0.260 143 G C 0.439 175.330 174.900 -0.016 0.000 0.987 143 G CA 0.729 45.822 45.100 -0.013 0.000 0.625 143 G HN 0.625 nan 8.290 nan 0.000 0.532 144 K N 0.318 120.716 120.400 -0.002 0.000 2.123 144 K HA 0.582 4.907 4.320 0.008 0.000 0.259 144 K C 0.110 176.720 176.600 0.016 0.000 0.960 144 K CA -0.799 55.491 56.287 0.004 0.000 0.872 144 K CB 2.601 35.110 32.500 0.015 0.000 1.079 144 K HN 0.004 nan 8.250 nan 0.000 0.440 145 V N 3.709 123.631 119.914 0.013 0.000 2.439 145 V HA -0.034 4.091 4.120 0.008 0.000 0.271 145 V C 1.221 177.351 176.094 0.059 0.000 1.040 145 V CA 0.032 62.349 62.300 0.029 0.000 1.002 145 V CB 0.793 32.623 31.823 0.012 0.000 1.000 145 V HN 0.731 nan 8.190 nan 0.000 0.477 146 V N 2.263 122.231 119.914 0.091 0.000 3.471 146 V HA 0.741 4.866 4.120 0.008 0.000 0.258 146 V C 0.622 176.818 176.094 0.169 0.000 1.192 146 V CA 0.779 63.158 62.300 0.132 0.000 1.116 146 V CB -0.029 31.885 31.823 0.152 0.000 0.792 146 V HN 0.945 nan 8.190 nan 0.000 0.459 147 A N -0.175 122.720 122.820 0.124 0.000 2.599 147 A HA 0.770 5.095 4.320 0.008 0.000 0.294 147 A C -1.209 176.377 177.584 0.004 0.000 1.055 147 A CA -0.728 51.340 52.037 0.052 0.000 0.683 147 A CB 1.282 20.365 19.000 0.137 0.000 1.278 147 A HN 0.438 nan 8.150 nan 0.000 0.412 148 E N -0.258 119.887 120.200 -0.092 0.000 2.312 148 E HA 0.795 5.150 4.350 0.008 0.000 0.267 148 E C -0.539 176.005 176.600 -0.093 0.000 0.894 148 E CA -0.778 55.590 56.400 -0.053 0.000 0.773 148 E CB 2.488 32.160 29.700 -0.048 0.000 1.241 148 E HN 1.546 nan 8.360 nan 0.000 0.432 149 A N 1.798 124.602 122.820 -0.026 0.000 2.590 149 A HA 0.473 4.798 4.320 0.008 0.000 0.294 149 A C -1.566 176.036 177.584 0.030 0.000 1.046 149 A CA -0.811 51.217 52.037 -0.015 0.000 0.684 149 A CB 1.423 20.422 19.000 -0.001 0.000 1.279 149 A HN 0.561 nan 8.150 nan 0.000 0.415 150 E N -0.114 120.110 120.200 0.039 0.000 2.288 150 E HA 0.716 5.071 4.350 0.008 0.000 0.268 150 E C -1.332 175.323 176.600 0.091 0.000 0.885 150 E CA -0.796 55.637 56.400 0.056 0.000 0.767 150 E CB 2.634 32.358 29.700 0.041 0.000 1.220 150 E HN 0.941 nan 8.360 nan 0.000 0.427 151 L N -1.124 120.157 121.223 0.097 0.000 2.710 151 L HA 0.631 4.976 4.340 0.008 0.000 0.260 151 L C -1.501 175.419 176.870 0.083 0.000 0.993 151 L CA -0.896 54.028 54.840 0.140 0.000 0.877 151 L CB 1.703 43.897 42.059 0.225 0.000 1.461 151 L HN 0.383 nan 8.230 nan 0.000 0.413 152 K N 1.126 121.581 120.400 0.091 0.000 2.443 152 K HA 0.946 5.271 4.320 0.008 0.000 0.252 152 K C -1.544 175.066 176.600 0.018 0.000 0.933 152 K CA -0.264 56.058 56.287 0.059 0.000 0.792 152 K CB 2.107 34.650 32.500 0.070 0.000 1.185 152 K HN 1.141 nan 8.250 nan 0.000 0.425 153 A N 3.923 126.734 122.820 -0.016 0.000 2.469 153 A HA 0.714 5.039 4.320 0.008 0.000 0.299 153 A C -1.495 176.109 177.584 0.033 0.000 1.098 153 A CA -0.912 51.091 52.037 -0.056 0.000 0.737 153 A CB 1.722 20.577 19.000 -0.242 0.000 1.312 153 A HN 0.788 nan 8.150 nan 0.000 0.414 154 M N 1.943 121.584 119.600 0.068 0.000 2.321 154 M HA 0.613 5.097 4.480 0.008 0.000 0.315 154 M C -1.727 174.621 176.300 0.080 0.000 1.052 154 M CA -0.571 54.787 55.300 0.097 0.000 0.936 154 M CB 0.953 33.628 32.600 0.124 0.000 1.639 154 M HN 0.628 nan 8.290 nan 0.000 0.433 155 I N 4.063 124.645 120.570 0.019 0.000 2.396 155 I HA 0.649 4.824 4.170 0.008 0.000 0.292 155 I C -0.094 176.085 176.117 0.105 0.000 0.999 155 I CA -0.331 60.950 61.300 -0.032 0.000 1.310 155 I CB 1.499 39.376 38.000 -0.205 0.000 1.404 155 I HN 0.842 nan 8.210 nan 0.000 0.496 156 A N 5.529 128.428 122.820 0.132 0.000 2.594 156 A HA 0.554 4.879 4.320 0.008 0.000 0.291 156 A C -0.971 176.685 177.584 0.120 0.000 1.105 156 A CA -0.715 51.419 52.037 0.162 0.000 0.694 156 A CB 1.461 20.618 19.000 0.261 0.000 1.291 156 A HN 0.561 nan 8.150 nan 0.000 0.410 157 E N 1.619 121.879 120.200 0.099 0.000 2.257 157 E HA 0.158 4.513 4.350 0.008 0.000 0.278 157 E C 0.315 176.947 176.600 0.052 0.000 1.049 157 E CA -0.022 56.410 56.400 0.054 0.000 0.876 157 E CB 0.659 30.381 29.700 0.035 0.000 1.035 157 E HN 0.538 nan 8.360 nan 0.000 0.419 158 R N 0.000 120.513 120.500 0.022 0.000 2.786 158 R HA 0.000 4.345 4.340 0.008 0.000 0.208 158 R CA 0.000 56.108 56.100 0.013 0.000 0.921 158 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535