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 2q04_1_F DATA FIRST_RESID 5 DATA SEQUENCE QFNHRTLETS LGPVEIEGPV TSQILATYKL DPGLTAFRQP AEQHEALVEI DATA SEQUENCE AALEEGRIII ARQGNDIIGY VTFLYPDPYE TWSEGNNPYI LELGAIEVAA DATA SEQUENCE RFRGQQIGKK LLEVSXLDPA XEHYLILTTE YYWHWDLKGS GLSVWDYRKI DATA SEQUENCE XEKXXNHGGL VFFPTDDPEI ASHPANCLXA RIGKHVAPEV VAHFDALRLR DATA SEQUENCE RRF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.067 176.000 0.112 0.000 1.003 5 Q CA 0.000 55.848 55.803 0.074 0.000 1.022 5 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 6 F N 3.967 123.927 119.950 0.016 0.000 2.472 6 F HA 0.414 4.942 4.527 0.001 0.000 0.364 6 F C -0.739 175.087 175.800 0.044 0.000 1.090 6 F CA 0.527 58.545 58.000 0.031 0.000 1.188 6 F CB 0.543 39.562 39.000 0.032 0.000 1.105 6 F HN 0.516 nan 8.300 nan 0.000 0.536 7 N N 4.053 122.460 118.700 -0.489 0.000 2.296 7 N HA 0.225 4.966 4.740 0.001 0.000 0.294 7 N C -1.520 173.706 175.510 -0.474 0.000 1.033 7 N CA -0.842 52.011 53.050 -0.327 0.000 0.839 7 N CB 1.235 39.623 38.487 -0.164 0.000 1.395 7 N HN 0.605 nan 8.380 nan 0.000 0.479 8 H N 2.070 120.939 119.070 -0.334 0.000 2.572 8 H HA 0.563 5.119 4.556 0.001 0.000 0.359 8 H C -1.005 174.261 175.328 -0.104 0.000 1.134 8 H CA -0.545 55.363 56.048 -0.233 0.000 1.187 8 H CB 1.038 30.762 29.762 -0.064 0.000 1.597 8 H HN 0.388 nan 8.280 nan 0.000 0.524 9 R N 2.409 122.434 120.500 -0.791 0.000 2.771 9 R HA 0.310 4.650 4.340 0.001 0.000 0.274 9 R C -0.911 175.000 176.300 -0.648 0.000 0.987 9 R CA -0.797 54.916 56.100 -0.645 0.000 0.908 9 R CB 2.154 32.280 30.300 -0.290 0.000 1.213 9 R HN 0.684 nan 8.270 nan 0.000 0.468 10 T N 0.638 114.967 114.554 -0.375 0.000 2.895 10 T HA 0.712 5.062 4.350 0.001 0.000 0.283 10 T C -0.235 174.407 174.700 -0.097 0.000 1.014 10 T CA -0.548 61.457 62.100 -0.157 0.000 1.037 10 T CB 1.339 70.179 68.868 -0.047 0.000 1.006 10 T HN 0.432 nan 8.240 nan 0.000 0.468 11 L N 1.613 122.805 121.223 -0.051 0.000 2.415 11 L HA 0.808 5.148 4.340 0.001 0.000 0.268 11 L C -0.083 176.784 176.870 -0.005 0.000 0.984 11 L CA -1.261 53.557 54.840 -0.036 0.000 0.853 11 L CB 0.434 42.468 42.059 -0.043 0.000 1.215 11 L HN 0.716 nan 8.230 nan 0.000 0.419 12 E N 1.464 121.660 120.200 -0.005 0.000 2.383 12 E HA 0.726 5.076 4.350 0.001 0.000 0.264 12 E C 0.393 177.000 176.600 0.010 0.000 1.050 12 E CA 1.098 57.503 56.400 0.007 0.000 0.896 12 E CB 1.411 31.111 29.700 0.001 0.000 0.982 12 E HN 0.965 nan 8.360 nan 0.000 0.424 13 T N -0.317 114.249 114.554 0.020 0.000 2.717 13 T HA 0.520 4.870 4.350 0.001 0.000 0.315 13 T C -1.043 173.662 174.700 0.008 0.000 1.746 13 T CA -0.164 61.946 62.100 0.017 0.000 1.001 13 T CB -0.151 68.743 68.868 0.043 0.000 1.673 13 T HN 0.456 nan 8.240 nan 0.000 0.498 14 S N 1.164 116.854 115.700 -0.016 0.000 2.525 14 S HA 0.614 5.084 4.470 0.001 0.000 0.285 14 S C 1.512 176.068 174.600 -0.074 0.000 1.283 14 S CA 0.637 58.811 58.200 -0.044 0.000 1.072 14 S CB -0.852 62.311 63.200 -0.062 0.000 0.867 14 S HN 2.466 nan 8.310 nan 0.000 0.492 15 L N 1.015 122.196 121.223 -0.069 0.000 4.140 15 L HA 0.081 4.422 4.340 0.001 0.000 0.406 15 L C 1.009 177.921 176.870 0.070 0.000 1.175 15 L CA 1.449 56.240 54.840 -0.081 0.000 0.939 15 L CB -2.115 39.739 42.059 -0.341 0.000 2.105 15 L HN 1.852 nan 8.230 nan 0.000 0.803 16 G N -1.584 107.257 108.800 0.068 0.000 2.753 16 G HA2 0.848 4.808 3.960 0.001 0.000 0.285 16 G HA3 0.848 4.808 3.960 0.001 0.000 0.285 16 G C -1.620 173.322 174.900 0.069 0.000 1.344 16 G CA -0.180 44.980 45.100 0.100 0.000 1.050 16 G HN 0.833 nan 8.290 nan 0.000 0.532 17 P HA 0.468 nan 4.420 nan 0.000 0.276 17 P C -1.052 176.286 177.300 0.063 0.000 1.261 17 P CA -0.416 62.717 63.100 0.055 0.000 0.800 17 P CB 1.555 33.280 31.700 0.042 0.000 1.066 18 V N 1.282 121.220 119.914 0.041 0.000 2.444 18 V HA 0.182 4.303 4.120 0.001 0.000 0.294 18 V C 0.003 176.097 176.094 0.001 0.000 1.022 18 V CA -0.633 61.671 62.300 0.007 0.000 0.850 18 V CB 1.529 33.339 31.823 -0.021 0.000 0.992 18 V HN 0.455 nan 8.190 nan 0.000 0.426 19 E N 5.630 125.841 120.200 0.018 0.000 2.052 19 E HA 0.367 4.717 4.350 0.001 0.000 0.283 19 E C -0.403 176.219 176.600 0.037 0.000 1.071 19 E CA -0.096 56.359 56.400 0.092 0.000 0.851 19 E CB 1.292 31.078 29.700 0.143 0.000 1.066 19 E HN 0.679 nan 8.360 nan 0.000 0.396 20 I N 0.668 121.234 120.570 -0.007 0.000 2.339 20 I HA 0.463 4.633 4.170 0.001 0.000 0.290 20 I C 0.203 176.298 176.117 -0.038 0.000 0.994 20 I CA -0.665 60.612 61.300 -0.039 0.000 1.191 20 I CB 0.896 38.847 38.000 -0.081 0.000 1.343 20 I HN 0.293 nan 8.210 nan 0.000 0.458 21 E N 4.319 124.501 120.200 -0.030 0.000 2.380 21 E HA 0.809 5.159 4.350 0.001 0.000 0.281 21 E C -0.973 175.531 176.600 -0.161 0.000 0.999 21 E CA -1.098 55.203 56.400 -0.165 0.000 0.800 21 E CB 2.313 32.008 29.700 -0.008 0.000 1.228 21 E HN 0.939 nan 8.360 nan 0.000 0.436 22 G N 0.991 109.546 108.800 -0.409 0.000 2.313 22 G HA2 0.355 4.316 3.960 0.001 0.000 0.296 22 G HA3 0.355 4.316 3.960 0.001 0.000 0.296 22 G C -3.242 171.601 174.900 -0.096 0.000 1.356 22 G CA -0.769 44.281 45.100 -0.084 0.000 0.833 22 G HN 0.418 nan 8.290 nan 0.000 0.552 23 P HA 0.425 nan 4.420 nan 0.000 0.276 23 P C -0.009 177.444 177.300 0.256 0.000 1.230 23 P CA -0.145 63.038 63.100 0.140 0.000 0.776 23 P CB 1.539 33.292 31.700 0.088 0.000 0.888 24 V N 3.625 123.674 119.914 0.225 0.000 2.546 24 V HA 0.175 4.295 4.120 0.001 0.000 0.284 24 V C 1.400 177.561 176.094 0.112 0.000 1.050 24 V CA -0.218 62.219 62.300 0.228 0.000 0.981 24 V CB 0.694 32.664 31.823 0.245 0.000 0.990 24 V HN 0.713 nan 8.190 nan 0.000 0.474 25 T N 1.426 116.018 114.554 0.063 0.000 2.795 25 T HA 0.028 4.378 4.350 0.001 0.000 0.314 25 T C 1.342 176.036 174.700 -0.010 0.000 1.069 25 T CA 0.367 62.473 62.100 0.010 0.000 1.071 25 T CB 0.797 69.650 68.868 -0.024 0.000 0.988 25 T HN 0.601 nan 8.240 nan 0.000 0.543 26 S N 0.118 115.800 115.700 -0.030 0.000 2.428 26 S HA -0.088 4.383 4.470 0.001 0.000 0.230 26 S C 2.019 176.581 174.600 -0.062 0.000 1.014 26 S CA 0.852 59.021 58.200 -0.051 0.000 0.957 26 S CB -0.504 62.666 63.200 -0.052 0.000 0.784 26 S HN 0.731 nan 8.310 nan 0.000 0.499 27 Q N 0.704 120.467 119.800 -0.061 0.000 2.049 27 Q HA 0.163 4.503 4.340 0.001 0.000 0.198 27 Q C 1.900 177.834 176.000 -0.111 0.000 0.971 27 Q CA 1.248 57.007 55.803 -0.074 0.000 0.833 27 Q CB -0.329 28.369 28.738 -0.067 0.000 0.896 27 Q HN 0.464 nan 8.270 nan 0.000 0.434 28 I N -0.174 120.323 120.570 -0.123 0.000 2.353 28 I HA -0.166 4.004 4.170 0.001 0.000 0.248 28 I C 2.388 178.311 176.117 -0.324 0.000 1.119 28 I CA 0.921 62.090 61.300 -0.218 0.000 1.417 28 I CB -0.916 36.999 38.000 -0.142 0.000 1.078 28 I HN 0.242 nan 8.210 nan 0.000 0.421 29 L N -0.183 120.972 121.223 -0.114 0.000 2.131 29 L HA 0.014 4.355 4.340 0.001 0.000 0.210 29 L C 2.690 179.571 176.870 0.019 0.000 1.092 29 L CA 2.226 57.071 54.840 0.008 0.000 0.759 29 L CB -2.147 39.916 42.059 0.006 0.000 0.903 29 L HN 0.368 nan 8.230 nan 0.000 0.435 30 A N -0.048 122.744 122.820 -0.046 0.000 2.014 30 A HA -0.097 4.223 4.320 0.001 0.000 0.218 30 A C 2.589 180.211 177.584 0.064 0.000 1.163 30 A CA 2.111 54.186 52.037 0.063 0.000 0.652 30 A CB -1.076 17.923 19.000 -0.002 0.000 0.808 30 A HN 0.875 nan 8.150 nan 0.000 0.449 31 T N -3.211 111.261 114.554 -0.137 0.000 2.951 31 T HA 0.025 4.375 4.350 0.001 0.000 0.268 31 T C 0.753 175.387 174.700 -0.110 0.000 1.073 31 T CA 0.388 62.382 62.100 -0.176 0.000 1.134 31 T CB -0.503 68.190 68.868 -0.292 0.000 0.884 31 T HN 0.286 nan 8.240 nan 0.000 0.479 32 Y N 2.314 122.654 120.300 0.066 0.000 2.281 32 Y HA 0.572 5.122 4.550 0.001 0.000 0.337 32 Y C 0.921 176.767 175.900 -0.091 0.000 1.304 32 Y CA -1.246 56.871 58.100 0.028 0.000 1.465 32 Y CB 0.154 38.659 38.460 0.074 0.000 1.350 32 Y HN 0.285 nan 8.280 nan 0.000 0.575 33 K N 0.441 120.882 120.400 0.068 0.000 2.318 33 K HA 0.888 5.208 4.320 0.001 0.000 0.249 33 K C -0.887 175.680 176.600 -0.056 0.000 0.942 33 K CA -0.301 55.908 56.287 -0.130 0.000 0.808 33 K CB 0.505 32.961 32.500 -0.072 0.000 1.189 33 K HN 0.998 nan 8.250 nan 0.000 0.428 34 L N 0.943 122.111 121.223 -0.090 0.000 2.371 34 L HA 0.595 4.936 4.340 0.001 0.000 0.272 34 L C 0.305 177.191 176.870 0.027 0.000 1.124 34 L CA -0.485 54.373 54.840 0.031 0.000 0.816 34 L CB 0.435 42.547 42.059 0.087 0.000 1.129 34 L HN 0.987 nan 8.230 nan 0.000 0.448 35 D N 2.456 122.882 120.400 0.044 0.000 2.389 35 D HA 0.301 4.941 4.640 0.001 0.000 0.247 35 D C -1.405 174.931 176.300 0.060 0.000 1.128 35 D CA -1.268 52.761 54.000 0.048 0.000 0.884 35 D CB 1.374 42.202 40.800 0.047 0.000 1.194 35 D HN 0.438 nan 8.370 nan 0.000 0.441 36 P HA -0.045 nan 4.420 nan 0.000 0.220 36 P C 1.108 178.447 177.300 0.065 0.000 1.144 36 P CA 0.936 64.069 63.100 0.055 0.000 0.800 36 P CB 0.153 31.881 31.700 0.047 0.000 0.772 37 G N -0.931 107.915 108.800 0.077 0.000 2.776 37 G HA2 -0.094 3.866 3.960 0.001 0.000 0.209 37 G HA3 -0.094 3.866 3.960 0.001 0.000 0.209 37 G C 0.783 175.729 174.900 0.077 0.000 1.145 37 G CA -0.048 45.102 45.100 0.082 0.000 0.791 37 G HN 0.273 nan 8.290 nan 0.000 0.530 38 L N 1.821 123.093 121.223 0.082 0.000 2.968 38 L HA 0.287 4.628 4.340 0.001 0.000 0.235 38 L C 1.693 178.624 176.870 0.101 0.000 1.323 38 L CA 0.115 55.012 54.840 0.095 0.000 1.159 38 L CB -0.186 41.964 42.059 0.151 0.000 1.523 38 L HN 0.124 nan 8.230 nan 0.000 0.468 39 T N -1.201 113.403 114.554 0.082 0.000 3.341 39 T HA 0.492 4.843 4.350 0.001 0.000 0.234 39 T C 1.308 176.058 174.700 0.083 0.000 0.890 39 T CA 0.507 62.655 62.100 0.079 0.000 0.952 39 T CB 0.194 69.102 68.868 0.067 0.000 1.146 39 T HN 0.388 nan 8.240 nan 0.000 0.591 40 A N 0.322 123.194 122.820 0.087 0.000 1.924 40 A HA 0.638 4.959 4.320 0.001 0.000 0.211 40 A C 0.949 178.590 177.584 0.095 0.000 1.198 40 A CA 0.994 53.086 52.037 0.090 0.000 0.657 40 A CB -0.012 19.030 19.000 0.069 0.000 0.852 40 A HN 0.974 nan 8.150 nan 0.000 0.454 41 F N -0.575 119.425 119.950 0.084 0.000 2.520 41 F HA 0.706 5.234 4.527 0.001 0.000 0.322 41 F C 1.035 176.879 175.800 0.073 0.000 1.103 41 F CA -0.680 57.360 58.000 0.067 0.000 0.926 41 F CB 0.318 39.335 39.000 0.029 0.000 1.154 41 F HN 0.471 nan 8.300 nan 0.000 0.453 42 R N 0.003 120.543 120.500 0.066 0.000 3.902 42 R HA -0.263 4.077 4.340 0.001 0.000 0.356 42 R C -0.279 176.055 176.300 0.057 0.000 0.284 42 R CA 2.410 58.543 56.100 0.055 0.000 1.171 42 R CB -1.092 29.233 30.300 0.042 0.000 0.939 42 R HN 1.083 nan 8.270 nan 0.000 0.580 43 Q N -0.724 119.111 119.800 0.057 0.000 2.443 43 Q HA 0.261 4.601 4.340 0.001 0.000 0.258 43 Q C -2.463 173.576 176.000 0.065 0.000 0.967 43 Q CA -1.059 54.778 55.803 0.057 0.000 0.951 43 Q CB 2.131 30.895 28.738 0.045 0.000 1.459 43 Q HN -0.025 nan 8.270 nan 0.000 0.415 44 P HA -0.310 nan 4.420 nan 0.000 0.219 44 P C 0.563 177.910 177.300 0.077 0.000 1.158 44 P CA 2.736 65.884 63.100 0.080 0.000 0.895 44 P CB 0.184 31.923 31.700 0.064 0.000 0.792 45 A N -0.374 122.479 122.820 0.055 0.000 1.902 45 A HA -0.225 4.095 4.320 0.001 0.000 0.217 45 A C 2.066 179.694 177.584 0.074 0.000 1.181 45 A CA 1.745 53.813 52.037 0.051 0.000 0.623 45 A CB -1.018 18.002 19.000 0.033 0.000 0.818 45 A HN 0.237 nan 8.150 nan 0.000 0.443 46 E N -1.462 118.772 120.200 0.058 0.000 2.447 46 E HA -0.062 4.288 4.350 0.001 0.000 0.195 46 E C 1.946 178.567 176.600 0.034 0.000 1.028 46 E CA 0.478 56.904 56.400 0.044 0.000 0.876 46 E CB 0.103 29.821 29.700 0.030 0.000 0.885 46 E HN 0.619 nan 8.360 nan 0.000 0.500 47 Q N 0.419 120.249 119.800 0.049 0.000 2.245 47 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 47 Q C 1.871 177.863 176.000 -0.014 0.000 0.955 47 Q CA 1.219 57.036 55.803 0.023 0.000 0.870 47 Q CB -0.147 28.632 28.738 0.068 0.000 0.945 47 Q HN 0.378 nan 8.270 nan 0.000 0.461 48 H N -0.547 118.492 119.070 -0.051 0.000 2.326 48 H HA -0.105 4.451 4.556 0.001 0.000 0.301 48 H C 1.788 177.075 175.328 -0.069 0.000 1.081 48 H CA 2.045 58.054 56.048 -0.064 0.000 1.334 48 H CB 0.326 30.076 29.762 -0.019 0.000 1.385 48 H HN 0.464 nan 8.280 nan 0.000 0.504 49 E N 1.157 121.312 120.200 -0.074 0.000 2.160 49 E HA -0.110 4.240 4.350 0.001 0.000 0.195 49 E C 2.235 178.745 176.600 -0.150 0.000 0.991 49 E CA 1.372 57.700 56.400 -0.121 0.000 0.810 49 E CB -0.901 28.787 29.700 -0.019 0.000 0.742 49 E HN 0.720 nan 8.360 nan 0.000 0.466 50 A N 0.446 123.191 122.820 -0.126 0.000 1.873 50 A HA 0.225 4.545 4.320 0.001 0.000 0.215 50 A C 2.862 180.337 177.584 -0.181 0.000 1.186 50 A CA 2.952 54.914 52.037 -0.125 0.000 0.616 50 A CB -0.976 17.966 19.000 -0.096 0.000 0.823 50 A HN 1.307 nan 8.150 nan 0.000 0.442 51 L N -0.360 120.703 121.223 -0.266 0.000 2.127 51 L HA 0.155 4.495 4.340 0.001 0.000 0.211 51 L C 2.938 179.661 176.870 -0.246 0.000 1.089 51 L CA 2.770 57.420 54.840 -0.317 0.000 0.757 51 L CB -2.126 39.665 42.059 -0.447 0.000 0.899 51 L HN 0.653 nan 8.230 nan 0.000 0.434 52 V N -1.202 118.542 119.914 -0.283 0.000 2.379 52 V HA -0.275 3.846 4.120 0.001 0.000 0.245 52 V C 2.264 178.275 176.094 -0.139 0.000 1.044 52 V CA 2.418 64.584 62.300 -0.223 0.000 1.036 52 V CB -0.720 30.940 31.823 -0.271 0.000 0.664 52 V HN 0.642 nan 8.190 nan 0.000 0.453 53 E N 0.060 120.185 120.200 -0.126 0.000 2.118 53 E HA -0.175 4.175 4.350 0.001 0.000 0.195 53 E C 2.105 178.661 176.600 -0.073 0.000 0.992 53 E CA 1.490 57.840 56.400 -0.084 0.000 0.804 53 E CB -0.179 29.477 29.700 -0.072 0.000 0.741 53 E HN 0.838 nan 8.360 nan 0.000 0.458 54 I N 0.730 121.248 120.570 -0.086 0.000 2.353 54 I HA -0.189 3.982 4.170 0.001 0.000 0.248 54 I C 2.439 178.521 176.117 -0.059 0.000 1.119 54 I CA 0.678 61.936 61.300 -0.071 0.000 1.417 54 I CB -0.182 37.769 38.000 -0.082 0.000 1.078 54 I HN 0.053 nan 8.210 nan 0.000 0.421 55 A N 0.695 123.476 122.820 -0.064 0.000 2.015 55 A HA -0.027 4.293 4.320 0.001 0.000 0.219 55 A C 2.391 179.952 177.584 -0.038 0.000 1.163 55 A CA 1.568 53.580 52.037 -0.041 0.000 0.646 55 A CB -0.540 18.436 19.000 -0.040 0.000 0.806 55 A HN 0.416 nan 8.150 nan 0.000 0.448 56 A N -0.790 122.003 122.820 -0.045 0.000 2.208 56 A HA 0.418 4.739 4.320 0.001 0.000 0.209 56 A C 0.944 178.511 177.584 -0.029 0.000 1.161 56 A CA -0.137 51.878 52.037 -0.036 0.000 0.782 56 A CB -0.320 18.657 19.000 -0.039 0.000 0.816 56 A HN 0.439 nan 8.150 nan 0.000 0.477 57 L N -1.385 119.818 121.223 -0.033 0.000 2.464 57 L HA 0.343 4.683 4.340 0.001 0.000 0.264 57 L C 2.086 178.936 176.870 -0.032 0.000 1.199 57 L CA 0.021 54.844 54.840 -0.028 0.000 0.818 57 L CB 0.390 42.426 42.059 -0.037 0.000 1.102 57 L HN 0.479 nan 8.230 nan 0.000 0.473 58 E N 1.312 121.501 120.200 -0.018 0.000 2.106 58 E HA -0.176 4.174 4.350 0.001 0.000 0.192 58 E C 1.546 178.112 176.600 -0.056 0.000 0.984 58 E CA 1.400 57.791 56.400 -0.015 0.000 0.806 58 E CB -0.312 29.401 29.700 0.022 0.000 0.750 58 E HN 0.793 nan 8.360 nan 0.000 0.458 59 E N 0.140 120.263 120.200 -0.128 0.000 2.389 59 E HA 0.136 4.486 4.350 0.001 0.000 0.199 59 E C 1.340 177.787 176.600 -0.255 0.000 0.978 59 E CA 0.459 56.694 56.400 -0.276 0.000 0.912 59 E CB -0.544 28.760 29.700 -0.661 0.000 0.907 59 E HN 0.303 nan 8.360 nan 0.000 0.494 60 G N 1.577 110.278 108.800 -0.166 0.000 2.353 60 G HA2 0.222 4.182 3.960 0.001 0.000 0.239 60 G HA3 0.222 4.182 3.960 0.001 0.000 0.239 60 G C -0.484 174.388 174.900 -0.047 0.000 1.295 60 G CA -0.283 44.757 45.100 -0.100 0.000 0.884 60 G HN 0.079 nan 8.290 nan 0.000 0.537 61 R N -0.002 120.514 120.500 0.027 0.000 2.621 61 R HA 0.623 4.963 4.340 0.001 0.000 0.292 61 R C -0.386 175.994 176.300 0.133 0.000 0.969 61 R CA -0.626 55.531 56.100 0.095 0.000 0.887 61 R CB 2.106 32.485 30.300 0.131 0.000 1.180 61 R HN 0.559 nan 8.270 nan 0.000 0.450 62 I N 2.776 123.402 120.570 0.095 0.000 2.493 62 I HA 0.411 4.581 4.170 0.001 0.000 0.279 62 I C -0.663 175.517 176.117 0.105 0.000 1.045 62 I CA -0.829 60.511 61.300 0.067 0.000 1.106 62 I CB 0.910 38.905 38.000 -0.008 0.000 1.216 62 I HN 0.487 nan 8.210 nan 0.000 0.459 63 I N 6.695 127.343 120.570 0.131 0.000 2.396 63 I HA 0.696 4.866 4.170 0.001 0.000 0.292 63 I C 0.394 176.571 176.117 0.100 0.000 0.999 63 I CA -0.744 60.621 61.300 0.107 0.000 1.310 63 I CB 1.405 39.471 38.000 0.109 0.000 1.404 63 I HN 0.699 nan 8.210 nan 0.000 0.496 64 I N 2.240 122.855 120.570 0.075 0.000 2.846 64 I HA 0.939 5.110 4.170 0.001 0.000 0.307 64 I C -0.529 175.583 176.117 -0.009 0.000 1.053 64 I CA -1.052 60.283 61.300 0.058 0.000 1.050 64 I CB 2.216 40.243 38.000 0.045 0.000 1.239 64 I HN 0.539 nan 8.210 nan 0.000 0.439 65 A N 3.334 126.124 122.820 -0.049 0.000 2.277 65 A HA 0.897 5.217 4.320 0.001 0.000 0.318 65 A C -0.014 177.472 177.584 -0.164 0.000 1.339 65 A CA -0.473 51.498 52.037 -0.111 0.000 0.875 65 A CB 0.445 19.354 19.000 -0.152 0.000 1.158 65 A HN 1.040 nan 8.150 nan 0.000 0.514 66 R N 1.942 122.347 120.500 -0.159 0.000 2.686 66 R HA 0.776 5.116 4.340 0.001 0.000 0.286 66 R C -0.780 175.430 176.300 -0.150 0.000 0.969 66 R CA -0.666 55.307 56.100 -0.211 0.000 0.898 66 R CB 0.801 30.896 30.300 -0.343 0.000 1.183 66 R HN 0.831 nan 8.270 nan 0.000 0.456 67 Q N 1.285 121.003 119.800 -0.136 0.000 2.401 67 Q HA 0.494 4.834 4.340 0.001 0.000 0.260 67 Q C 0.481 176.457 176.000 -0.040 0.000 1.034 67 Q CA 0.155 55.925 55.803 -0.055 0.000 0.737 67 Q CB 1.768 30.502 28.738 -0.006 0.000 1.227 67 Q HN 1.374 nan 8.270 nan 0.000 0.488 68 G N 3.322 112.104 108.800 -0.029 0.000 2.559 68 G HA2 -0.326 3.635 3.960 0.001 0.000 0.282 68 G HA3 -0.326 3.635 3.960 0.001 0.000 0.282 68 G C 0.257 175.153 174.900 -0.006 0.000 1.177 68 G CA 0.078 45.179 45.100 0.002 0.000 0.960 68 G HN 0.591 nan 8.290 nan 0.000 0.540 69 N N 2.640 121.370 118.700 0.049 0.000 2.328 69 N HA 0.297 5.037 4.740 0.001 0.000 0.247 69 N C -1.020 174.532 175.510 0.069 0.000 1.165 69 N CA 0.229 53.374 53.050 0.158 0.000 0.873 69 N CB 0.539 39.161 38.487 0.225 0.000 1.125 69 N HN 0.440 nan 8.380 nan 0.000 0.513 70 D N 0.775 121.150 120.400 -0.042 0.000 2.440 70 D HA 0.306 4.946 4.640 0.001 0.000 0.239 70 D C 0.349 176.583 176.300 -0.111 0.000 1.084 70 D CA -0.267 53.709 54.000 -0.040 0.000 0.843 70 D CB 1.796 42.589 40.800 -0.011 0.000 1.097 70 D HN 0.049 nan 8.370 nan 0.000 0.531 71 I N 3.022 123.547 120.570 -0.075 0.000 2.396 71 I HA 0.123 4.294 4.170 0.001 0.000 0.289 71 I C 1.719 177.795 176.117 -0.070 0.000 1.056 71 I CA -0.204 61.052 61.300 -0.074 0.000 1.365 71 I CB 0.780 38.805 38.000 0.041 0.000 1.407 71 I HN 0.416 nan 8.210 nan 0.000 0.509 72 I N 2.439 122.902 120.570 -0.178 0.000 4.070 72 I HA 0.550 4.721 4.170 0.001 0.000 0.328 72 I C 0.723 176.714 176.117 -0.209 0.000 1.298 72 I CA -0.094 61.041 61.300 -0.276 0.000 1.173 72 I CB 0.499 38.038 38.000 -0.768 0.000 1.051 72 I HN 0.539 nan 8.210 nan 0.000 0.409 73 G N 0.689 109.408 108.800 -0.136 0.000 2.601 73 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 73 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 73 G C -1.888 172.998 174.900 -0.024 0.000 1.456 73 G CA -0.429 44.579 45.100 -0.154 0.000 0.804 73 G HN 0.322 nan 8.290 nan 0.000 0.499 74 Y N -2.450 117.807 120.300 -0.072 0.000 2.713 74 Y HA 0.818 5.369 4.550 0.001 0.000 0.335 74 Y C -1.701 174.145 175.900 -0.090 0.000 1.222 74 Y CA -1.684 56.376 58.100 -0.067 0.000 1.061 74 Y CB 1.526 39.957 38.460 -0.048 0.000 1.314 74 Y HN 1.074 nan 8.280 nan 0.000 0.453 75 V N 1.912 121.914 119.914 0.147 0.000 2.733 75 V HA 0.776 4.896 4.120 0.001 0.000 0.306 75 V C -0.900 175.112 176.094 -0.136 0.000 1.084 75 V CA 0.247 62.517 62.300 -0.051 0.000 0.905 75 V CB 1.910 33.641 31.823 -0.153 0.000 1.010 75 V HN 1.353 nan 8.190 nan 0.000 0.424 76 T N 3.525 117.906 114.554 -0.288 0.000 2.918 76 T HA 0.823 5.173 4.350 0.001 0.000 0.286 76 T C -1.043 173.259 174.700 -0.662 0.000 1.026 76 T CA -0.436 61.485 62.100 -0.299 0.000 1.031 76 T CB 1.477 70.271 68.868 -0.123 0.000 1.046 76 T HN 0.453 nan 8.240 nan 0.000 0.479 77 F N 2.383 122.298 119.950 -0.058 0.000 2.561 77 F HA 0.756 5.284 4.527 0.001 0.000 0.313 77 F C -0.268 175.444 175.800 -0.147 0.000 1.126 77 F CA -1.058 56.878 58.000 -0.107 0.000 0.918 77 F CB 2.036 40.947 39.000 -0.149 0.000 1.199 77 F HN 0.890 nan 8.300 nan 0.000 0.444 78 L N -0.888 120.349 121.223 0.023 0.000 2.892 78 L HA 0.639 4.979 4.340 0.001 0.000 0.269 78 L C -1.858 174.997 176.870 -0.025 0.000 1.058 78 L CA -1.311 53.482 54.840 -0.079 0.000 0.923 78 L CB 1.413 43.452 42.059 -0.033 0.000 1.518 78 L HN 0.286 nan 8.230 nan 0.000 0.402 79 Y N 0.632 120.954 120.300 0.037 0.000 2.397 79 Y HA 0.389 4.940 4.550 0.001 0.000 0.335 79 Y C -1.993 173.955 175.900 0.079 0.000 1.213 79 Y CA -1.655 56.482 58.100 0.062 0.000 1.391 79 Y CB -0.224 38.271 38.460 0.057 0.000 1.293 79 Y HN 0.358 nan 8.280 nan 0.000 0.557 80 P HA -0.106 nan 4.420 nan 0.000 0.266 80 P C -0.471 176.959 177.300 0.216 0.000 1.193 80 P CA -0.003 63.250 63.100 0.256 0.000 0.770 80 P CB 0.468 32.359 31.700 0.317 0.000 0.836 81 D N 3.813 124.332 120.400 0.199 0.000 2.451 81 D HA -0.030 4.610 4.640 0.001 0.000 0.254 81 D C -1.384 175.014 176.300 0.163 0.000 1.204 81 D CA -1.453 52.629 54.000 0.138 0.000 0.896 81 D CB 0.201 41.086 40.800 0.142 0.000 1.136 81 D HN 0.142 nan 8.370 nan 0.000 0.499 82 P HA -0.177 nan 4.420 nan 0.000 0.218 82 P C 0.685 178.166 177.300 0.302 0.000 1.146 82 P CA 1.050 64.255 63.100 0.175 0.000 0.820 82 P CB -0.007 31.782 31.700 0.148 0.000 0.778 83 Y N -0.379 119.963 120.300 0.070 0.000 2.561 83 Y HA 0.066 4.616 4.550 0.001 0.000 0.291 83 Y C 1.158 177.089 175.900 0.052 0.000 1.141 83 Y CA -0.225 57.907 58.100 0.054 0.000 1.303 83 Y CB -0.667 37.827 38.460 0.057 0.000 1.015 83 Y HN 0.117 nan 8.280 nan 0.000 0.547 84 E N -1.387 118.952 120.200 0.231 0.000 2.232 84 E HA 0.180 4.531 4.350 0.001 0.000 0.264 84 E C 0.853 177.462 176.600 0.015 0.000 0.973 84 E CA -0.215 56.270 56.400 0.143 0.000 0.849 84 E CB 1.363 31.224 29.700 0.269 0.000 1.198 84 E HN -0.104 nan 8.360 nan 0.000 0.407 85 T N 0.552 114.984 114.554 -0.203 0.000 2.778 85 T HA -0.183 4.167 4.350 0.001 0.000 0.269 85 T C 1.088 175.606 174.700 -0.303 0.000 1.050 85 T CA 1.439 63.317 62.100 -0.371 0.000 1.137 85 T CB -0.197 68.259 68.868 -0.687 0.000 0.860 85 T HN 0.522 nan 8.240 nan 0.000 0.468 86 W N 1.628 122.976 121.300 0.079 0.000 2.611 86 W HA -0.007 4.653 4.660 0.001 0.000 0.251 86 W C 2.619 179.201 176.519 0.105 0.000 1.265 86 W CA 0.465 57.864 57.345 0.091 0.000 1.295 86 W CB -0.363 29.172 29.460 0.125 0.000 1.129 86 W HN 0.302 nan 8.180 nan 0.000 0.630 87 S N -0.827 115.023 115.700 0.250 0.000 2.503 87 S HA 0.055 4.526 4.470 0.001 0.000 0.215 87 S C 0.430 175.119 174.600 0.147 0.000 1.003 87 S CA -0.311 58.006 58.200 0.195 0.000 0.910 87 S CB -0.338 62.962 63.200 0.166 0.000 0.790 87 S HN 0.166 nan 8.310 nan 0.000 0.514 88 E N 1.372 121.639 120.200 0.111 0.000 2.529 88 E HA 0.339 4.689 4.350 0.001 0.000 0.259 88 E C 1.096 177.823 176.600 0.212 0.000 0.966 88 E CA 0.718 57.177 56.400 0.099 0.000 0.937 88 E CB 0.015 29.731 29.700 0.027 0.000 0.923 88 E HN 0.556 nan 8.360 nan 0.000 0.468 89 G N 3.685 112.571 108.800 0.143 0.000 2.195 89 G HA2 -0.401 3.560 3.960 0.001 0.000 0.246 89 G HA3 -0.401 3.560 3.960 0.001 0.000 0.246 89 G C 0.331 175.232 174.900 0.002 0.000 0.984 89 G CA 0.087 45.241 45.100 0.091 0.000 0.633 89 G HN 0.829 nan 8.290 nan 0.000 0.525 90 N N 0.114 118.835 118.700 0.034 0.000 2.707 90 N HA -0.207 4.534 4.740 0.001 0.000 0.253 90 N C 0.065 175.513 175.510 -0.103 0.000 0.998 90 N CA 0.790 53.806 53.050 -0.056 0.000 0.751 90 N CB -0.695 37.744 38.487 -0.079 0.000 0.920 90 N HN 0.635 nan 8.380 nan 0.000 0.539 91 N N 1.157 119.840 118.700 -0.029 0.000 2.438 91 N HA 0.030 4.771 4.740 0.001 0.000 0.267 91 N C -1.256 174.221 175.510 -0.055 0.000 1.222 91 N CA -1.394 51.647 53.050 -0.015 0.000 0.930 91 N CB 0.858 39.416 38.487 0.119 0.000 1.083 91 N HN 0.164 nan 8.380 nan 0.000 0.476 92 P HA -0.049 nan 4.420 nan 0.000 0.237 92 P C 0.149 177.392 177.300 -0.096 0.000 1.178 92 P CA 1.002 63.949 63.100 -0.255 0.000 0.766 92 P CB 0.053 31.520 31.700 -0.389 0.000 0.876 93 Y N -0.686 119.732 120.300 0.196 0.000 2.449 93 Y HA 0.281 4.832 4.550 0.001 0.000 0.254 93 Y C 1.475 177.570 175.900 0.324 0.000 1.140 93 Y CA -0.328 57.889 58.100 0.195 0.000 1.272 93 Y CB -0.020 38.457 38.460 0.029 0.000 1.114 93 Y HN -0.181 nan 8.280 nan 0.000 0.525 94 I N 1.679 122.499 120.570 0.417 0.000 2.312 94 I HA 0.188 4.358 4.170 0.001 0.000 0.291 94 I C -0.799 175.557 176.117 0.398 0.000 1.031 94 I CA -0.442 61.063 61.300 0.341 0.000 1.293 94 I CB 0.965 39.146 38.000 0.302 0.000 1.403 94 I HN -0.027 nan 8.210 nan 0.000 0.484 95 L N 7.204 128.599 121.223 0.286 0.000 2.323 95 L HA 0.522 4.862 4.340 0.001 0.000 0.265 95 L C -0.472 176.478 176.870 0.134 0.000 1.012 95 L CA -0.323 54.631 54.840 0.190 0.000 0.820 95 L CB 2.010 44.047 42.059 -0.036 0.000 1.334 95 L HN 0.558 nan 8.230 nan 0.000 0.427 96 E N 2.634 122.909 120.200 0.125 0.000 2.187 96 E HA 0.309 4.660 4.350 0.001 0.000 0.268 96 E C -1.371 175.285 176.600 0.094 0.000 0.896 96 E CA -0.723 55.729 56.400 0.087 0.000 0.766 96 E CB 1.650 31.392 29.700 0.071 0.000 1.142 96 E HN 0.709 nan 8.360 nan 0.000 0.408 97 L N 5.857 127.113 121.223 0.055 0.000 2.433 97 L HA 0.276 4.617 4.340 0.001 0.000 0.284 97 L C 1.085 177.865 176.870 -0.150 0.000 1.120 97 L CA 0.124 54.878 54.840 -0.144 0.000 0.879 97 L CB 0.244 42.243 42.059 -0.100 0.000 1.232 97 L HN 0.942 nan 8.230 nan 0.000 0.454 98 G N 3.962 112.661 108.800 -0.167 0.000 2.421 98 G HA2 0.157 4.117 3.960 0.001 0.000 0.216 98 G HA3 0.157 4.117 3.960 0.001 0.000 0.216 98 G C 0.403 175.263 174.900 -0.068 0.000 1.171 98 G CA 0.751 45.802 45.100 -0.081 0.000 0.775 98 G HN 0.789 nan 8.290 nan 0.000 0.543 99 A N -1.415 121.346 122.820 -0.098 0.000 2.599 99 A HA 0.618 4.939 4.320 0.001 0.000 0.294 99 A C -1.727 175.796 177.584 -0.103 0.000 1.055 99 A CA -0.491 51.513 52.037 -0.055 0.000 0.683 99 A CB 0.892 19.908 19.000 0.026 0.000 1.278 99 A HN 0.604 nan 8.150 nan 0.000 0.412 100 I N 1.594 122.081 120.570 -0.138 0.000 2.500 100 I HA 0.625 4.795 4.170 0.001 0.000 0.286 100 I C -0.650 175.312 176.117 -0.259 0.000 1.063 100 I CA -0.015 61.152 61.300 -0.221 0.000 1.062 100 I CB 1.470 39.373 38.000 -0.161 0.000 1.223 100 I HN 0.904 nan 8.210 nan 0.000 0.435 101 E N 5.488 125.394 120.200 -0.489 0.000 2.340 101 E HA 0.810 5.160 4.350 0.001 0.000 0.273 101 E C -1.881 174.488 176.600 -0.385 0.000 0.891 101 E CA -0.689 55.485 56.400 -0.377 0.000 0.757 101 E CB 2.527 32.024 29.700 -0.339 0.000 1.231 101 E HN 0.412 nan 8.360 nan 0.000 0.439 102 V N 0.486 120.286 119.914 -0.189 0.000 2.925 102 V HA 0.844 4.965 4.120 0.001 0.000 0.311 102 V C 0.714 176.791 176.094 -0.029 0.000 1.104 102 V CA -0.585 61.638 62.300 -0.129 0.000 0.954 102 V CB 1.767 33.535 31.823 -0.091 0.000 1.022 102 V HN 1.291 nan 8.190 nan 0.000 0.427 103 A N 2.324 125.152 122.820 0.013 0.000 2.536 103 A HA 0.516 4.837 4.320 0.001 0.000 0.234 103 A C 1.567 179.236 177.584 0.142 0.000 1.076 103 A CA 0.717 52.821 52.037 0.112 0.000 0.769 103 A CB 0.091 19.224 19.000 0.220 0.000 1.020 103 A HN 1.582 nan 8.150 nan 0.000 0.508 104 A N 1.454 124.344 122.820 0.116 0.000 1.873 104 A HA -0.141 4.179 4.320 0.001 0.000 0.215 104 A C 2.097 179.722 177.584 0.068 0.000 1.186 104 A CA 1.711 53.798 52.037 0.085 0.000 0.616 104 A CB -0.493 18.547 19.000 0.066 0.000 0.823 104 A HN 0.979 nan 8.150 nan 0.000 0.442 105 R N -2.058 118.477 120.500 0.058 0.000 2.237 105 R HA 0.028 4.368 4.340 0.001 0.000 0.219 105 R C 1.004 177.210 176.300 -0.156 0.000 1.080 105 R CA 1.485 57.546 56.100 -0.065 0.000 0.995 105 R CB -0.523 29.696 30.300 -0.134 0.000 0.875 105 R HN 0.398 nan 8.270 nan 0.000 0.462 106 F N 1.357 121.297 119.950 -0.017 0.000 2.765 106 F HA 0.250 4.778 4.527 0.001 0.000 0.302 106 F C 1.682 177.460 175.800 -0.037 0.000 1.111 106 F CA 0.193 58.177 58.000 -0.026 0.000 1.359 106 F CB 0.061 39.044 39.000 -0.029 0.000 1.097 106 F HN 0.083 nan 8.300 nan 0.000 0.577 107 R N 0.540 121.101 120.500 0.102 0.000 2.594 107 R HA 0.510 4.850 4.340 0.001 0.000 0.272 107 R C 1.344 177.644 176.300 0.001 0.000 1.074 107 R CA 0.238 56.361 56.100 0.038 0.000 1.105 107 R CB -0.777 29.538 30.300 0.025 0.000 1.008 107 R HN 0.667 nan 8.270 nan 0.000 0.472 108 G N -1.726 107.059 108.800 -0.025 0.000 2.176 108 G HA2 -0.046 3.914 3.960 0.001 0.000 0.232 108 G HA3 -0.046 3.914 3.960 0.001 0.000 0.232 108 G C 0.880 175.758 174.900 -0.037 0.000 0.986 108 G CA 1.079 46.155 45.100 -0.040 0.000 0.643 108 G HN 1.796 nan 8.290 nan 0.000 0.522 109 Q N 0.024 119.814 119.800 -0.017 0.000 2.201 109 Q HA 0.562 4.902 4.340 0.001 0.000 0.217 109 Q C 1.276 177.255 176.000 -0.035 0.000 0.860 109 Q CA 1.099 56.895 55.803 -0.012 0.000 0.984 109 Q CB -0.465 28.294 28.738 0.035 0.000 1.095 109 Q HN 1.142 nan 8.270 nan 0.000 0.477 110 Q N -1.320 118.440 119.800 -0.067 0.000 2.481 110 Q HA -0.239 4.102 4.340 0.001 0.000 0.272 110 Q C 0.933 176.877 176.000 -0.094 0.000 1.157 110 Q CA 1.261 57.000 55.803 -0.106 0.000 0.935 110 Q CB -2.818 25.845 28.738 -0.125 0.000 1.338 110 Q HN 0.842 nan 8.270 nan 0.000 0.494 111 I N -1.227 119.303 120.570 -0.067 0.000 2.353 111 I HA -0.134 4.036 4.170 0.001 0.000 0.248 111 I C 2.316 178.380 176.117 -0.089 0.000 1.119 111 I CA 1.342 62.601 61.300 -0.069 0.000 1.417 111 I CB -0.363 37.605 38.000 -0.054 0.000 1.078 111 I HN 0.385 nan 8.210 nan 0.000 0.421 112 G N 2.311 111.052 108.800 -0.098 0.000 2.433 112 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 112 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 112 G C 1.602 176.448 174.900 -0.090 0.000 1.186 112 G CA 0.933 45.971 45.100 -0.104 0.000 0.779 112 G HN 0.498 nan 8.290 nan 0.000 0.543 113 K N -0.171 120.161 120.400 -0.114 0.000 2.504 113 K HA 0.165 4.486 4.320 0.001 0.000 0.195 113 K C 1.876 178.419 176.600 -0.096 0.000 1.036 113 K CA 0.577 56.795 56.287 -0.116 0.000 0.984 113 K CB 0.139 32.485 32.500 -0.258 0.000 0.788 113 K HN 0.063 nan 8.250 nan 0.000 0.488 114 K N 1.125 121.470 120.400 -0.092 0.000 2.276 114 K HA 0.175 4.495 4.320 0.001 0.000 0.198 114 K C 1.994 178.561 176.600 -0.055 0.000 1.052 114 K CA 0.312 56.554 56.287 -0.075 0.000 0.984 114 K CB -0.040 32.409 32.500 -0.084 0.000 0.836 114 K HN 0.167 nan 8.250 nan 0.000 0.490 115 L N 0.949 122.142 121.223 -0.052 0.000 2.042 115 L HA -0.179 4.161 4.340 0.001 0.000 0.210 115 L C 2.309 179.191 176.870 0.020 0.000 1.076 115 L CA 1.161 55.985 54.840 -0.027 0.000 0.749 115 L CB -0.388 41.646 42.059 -0.043 0.000 0.893 115 L HN 0.087 nan 8.230 nan 0.000 0.432 116 L N -0.863 120.374 121.223 0.024 0.000 2.056 116 L HA -0.202 4.138 4.340 0.001 0.000 0.207 116 L C 2.477 179.383 176.870 0.059 0.000 1.078 116 L CA 1.280 56.167 54.840 0.078 0.000 0.749 116 L CB -0.497 41.602 42.059 0.067 0.000 0.901 116 L HN 0.274 nan 8.230 nan 0.000 0.433 117 E N -0.303 119.910 120.200 0.021 0.000 2.077 117 E HA -0.178 4.173 4.350 0.001 0.000 0.193 117 E C 2.257 178.848 176.600 -0.014 0.000 0.989 117 E CA 1.183 57.587 56.400 0.007 0.000 0.800 117 E CB -0.020 29.676 29.700 -0.006 0.000 0.746 117 E HN 0.236 nan 8.360 nan 0.000 0.452 118 V N 1.161 121.056 119.914 -0.031 0.000 2.515 118 V HA -0.147 3.973 4.120 0.001 0.000 0.250 118 V C 1.217 177.283 176.094 -0.046 0.000 1.058 118 V CA 0.797 63.061 62.300 -0.060 0.000 1.064 118 V CB -0.170 31.598 31.823 -0.092 0.000 0.675 118 V HN 0.101 nan 8.190 nan 0.000 0.461 122 D N 1.831 122.215 120.400 -0.027 0.000 2.343 122 D HA 0.354 4.994 4.640 0.001 0.000 0.255 122 D C -1.020 175.291 176.300 0.018 0.000 1.187 122 D CA -1.052 52.942 54.000 -0.010 0.000 0.875 122 D CB 2.082 42.865 40.800 -0.027 0.000 1.136 122 D HN 0.411 nan 8.370 nan 0.000 0.469 123 P HA -0.009 nan 4.420 nan 0.000 0.228 123 P C 0.310 177.690 177.300 0.134 0.000 1.151 123 P CA 0.200 63.348 63.100 0.081 0.000 0.770 123 P CB 0.130 31.868 31.700 0.064 0.000 0.786 127 H N -0.705 118.404 119.070 0.064 0.000 2.551 127 H HA 0.199 4.755 4.556 0.001 0.000 0.271 127 H C -0.276 174.942 175.328 -0.184 0.000 0.984 127 H CA 0.447 56.443 56.048 -0.086 0.000 1.164 127 H CB 0.678 30.322 29.762 -0.196 0.000 1.437 127 H HN 0.008 nan 8.280 nan 0.000 0.550 128 Y N 0.436 120.844 120.300 0.180 0.000 2.509 128 Y HA 0.281 4.832 4.550 0.001 0.000 0.341 128 Y C -0.185 175.749 175.900 0.056 0.000 1.038 128 Y CA -0.866 57.324 58.100 0.150 0.000 1.089 128 Y CB 2.133 40.645 38.460 0.085 0.000 1.241 128 Y HN -0.069 nan 8.280 nan 0.000 0.468 129 L N 4.612 125.959 121.223 0.206 0.000 2.255 129 L HA 0.536 4.876 4.340 0.001 0.000 0.289 129 L C -1.251 175.619 176.870 0.002 0.000 1.046 129 L CA -0.271 54.578 54.840 0.017 0.000 0.816 129 L CB 0.046 42.051 42.059 -0.089 0.000 1.197 129 L HN 0.579 nan 8.230 nan 0.000 0.427 130 I N 6.555 127.105 120.570 -0.033 0.000 2.307 130 I HA 0.230 4.401 4.170 0.001 0.000 0.289 130 I C -0.301 175.772 176.117 -0.073 0.000 1.021 130 I CA -0.709 60.592 61.300 0.001 0.000 1.224 130 I CB 1.220 39.253 38.000 0.055 0.000 1.376 130 I HN 0.484 nan 8.210 nan 0.000 0.470 131 L N 3.859 125.028 121.223 -0.091 0.000 2.332 131 L HA 0.919 5.260 4.340 0.001 0.000 0.269 131 L C -0.176 176.639 176.870 -0.092 0.000 1.016 131 L CA -0.246 54.511 54.840 -0.138 0.000 0.809 131 L CB 1.878 43.828 42.059 -0.181 0.000 1.280 131 L HN 0.411 nan 8.230 nan 0.000 0.447 132 T N -0.202 114.280 114.554 -0.121 0.000 2.982 132 T HA 0.675 5.025 4.350 0.001 0.000 0.321 132 T C -1.098 173.491 174.700 -0.185 0.000 1.229 132 T CA -0.006 62.021 62.100 -0.121 0.000 1.044 132 T CB 1.270 70.110 68.868 -0.048 0.000 1.184 132 T HN 1.153 nan 8.240 nan 0.000 0.477 133 T N 1.779 116.211 114.554 -0.203 0.000 2.792 133 T HA 0.752 5.103 4.350 0.001 0.000 0.280 133 T C -0.897 173.637 174.700 -0.277 0.000 0.990 133 T CA -0.867 61.060 62.100 -0.288 0.000 0.960 133 T CB 1.527 70.238 68.868 -0.262 0.000 0.939 133 T HN 0.421 nan 8.240 nan 0.000 0.439 134 E N 2.500 122.483 120.200 -0.363 0.000 2.187 134 E HA 0.377 4.727 4.350 0.001 0.000 0.268 134 E C -1.346 174.860 176.600 -0.657 0.000 0.896 134 E CA -0.570 55.703 56.400 -0.210 0.000 0.766 134 E CB 2.121 31.954 29.700 0.222 0.000 1.142 134 E HN 0.736 nan 8.360 nan 0.000 0.408 135 Y N 0.810 120.806 120.300 -0.507 0.000 2.446 135 Y HA 0.088 4.638 4.550 0.001 0.000 0.345 135 Y C 1.134 176.012 175.900 -1.703 0.000 0.984 135 Y CA -0.979 56.408 58.100 -1.187 0.000 1.058 135 Y CB 0.856 38.072 38.460 -2.072 0.000 1.220 135 Y HN 0.557 nan 8.280 nan 0.000 0.455 136 Y N -0.405 118.966 120.300 -1.548 0.000 2.403 136 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 136 Y C 1.406 176.726 175.900 -0.968 0.000 1.143 136 Y CA 0.626 57.649 58.100 -1.796 0.000 1.257 136 Y CB -0.571 37.218 38.460 -1.119 0.000 0.984 136 Y HN 0.723 nan 8.280 nan 0.000 0.550 137 W N -0.063 120.391 121.300 -1.411 0.000 2.800 137 W HA 0.147 4.808 4.660 0.001 0.000 0.249 137 W C 0.785 176.945 176.519 -0.598 0.000 1.294 137 W CA 0.741 57.468 57.345 -1.030 0.000 1.402 137 W CB -1.342 27.471 29.460 -1.079 0.000 1.126 137 W HN 0.152 nan 8.180 nan 0.000 0.652 138 H N -1.858 116.953 119.070 -0.432 0.000 2.575 138 H HA 0.085 4.641 4.556 0.001 0.000 0.267 138 H C 0.168 175.500 175.328 0.007 0.000 0.966 138 H CA -0.415 55.563 56.048 -0.116 0.000 1.165 138 H CB -0.018 29.677 29.762 -0.112 0.000 1.433 138 H HN -0.124 nan 8.280 nan 0.000 0.544 139 W N 2.167 123.372 121.300 -0.158 0.000 2.304 139 W HA 0.135 4.796 4.660 0.001 0.000 0.313 139 W C 0.021 176.357 176.519 -0.304 0.000 1.323 139 W CA -1.139 55.947 57.345 -0.432 0.000 1.223 139 W CB -0.195 28.707 29.460 -0.929 0.000 1.237 139 W HN 0.128 nan 8.180 nan 0.000 0.535 140 D N 3.228 123.632 120.400 0.006 0.000 2.359 140 D HA 0.269 4.910 4.640 0.001 0.000 0.230 140 D C 0.620 176.957 176.300 0.061 0.000 1.118 140 D CA -0.054 53.980 54.000 0.056 0.000 0.844 140 D CB 0.693 41.551 40.800 0.096 0.000 1.059 140 D HN 0.281 nan 8.370 nan 0.000 0.493 141 L N 2.900 124.159 121.223 0.061 0.000 2.616 141 L HA 0.073 4.413 4.340 0.001 0.000 0.229 141 L C 2.336 179.258 176.870 0.086 0.000 1.110 141 L CA -0.367 54.530 54.840 0.095 0.000 0.884 141 L CB -0.167 41.950 42.059 0.096 0.000 1.115 141 L HN 0.242 nan 8.230 nan 0.000 0.481 142 K N 1.100 121.544 120.400 0.073 0.000 2.074 142 K HA -0.149 4.171 4.320 0.001 0.000 0.209 142 K C 1.873 178.507 176.600 0.056 0.000 1.048 142 K CA 1.704 58.028 56.287 0.061 0.000 0.926 142 K CB -0.790 31.743 32.500 0.056 0.000 0.713 142 K HN 0.574 nan 8.250 nan 0.000 0.444 143 G N -1.249 107.589 108.800 0.063 0.000 2.459 143 G HA2 -0.065 3.895 3.960 0.001 0.000 0.213 143 G HA3 -0.065 3.895 3.960 0.001 0.000 0.213 143 G C 1.786 176.716 174.900 0.050 0.000 1.155 143 G CA 0.711 45.842 45.100 0.052 0.000 0.811 143 G HN 0.527 nan 8.290 nan 0.000 0.534 144 S N 0.214 115.956 115.700 0.070 0.000 2.428 144 S HA 0.211 4.681 4.470 0.001 0.000 0.230 144 S C 1.950 176.580 174.600 0.051 0.000 1.014 144 S CA 0.999 59.236 58.200 0.062 0.000 0.957 144 S CB -0.218 63.041 63.200 0.099 0.000 0.784 144 S HN 1.270 nan 8.310 nan 0.000 0.499 145 G N 1.157 109.992 108.800 0.059 0.000 2.176 145 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 145 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 145 G C -0.039 174.894 174.900 0.055 0.000 1.024 145 G CA 0.254 45.383 45.100 0.049 0.000 0.755 145 G HN 0.423 nan 8.290 nan 0.000 0.507 146 L N 0.361 121.632 121.223 0.079 0.000 2.400 146 L HA 0.714 5.054 4.340 0.001 0.000 0.264 146 L C 1.301 178.232 176.870 0.102 0.000 1.061 146 L CA -0.370 54.522 54.840 0.087 0.000 0.799 146 L CB 1.461 43.590 42.059 0.115 0.000 1.240 146 L HN 0.382 nan 8.230 nan 0.000 0.461 147 S N -0.889 114.871 115.700 0.099 0.000 2.687 147 S HA 0.285 4.756 4.470 0.001 0.000 0.283 147 S C 0.954 175.654 174.600 0.167 0.000 1.170 147 S CA -0.904 57.362 58.200 0.111 0.000 1.008 147 S CB 1.653 64.903 63.200 0.083 0.000 1.026 147 S HN 0.304 nan 8.310 nan 0.000 0.541 148 V N 0.237 120.266 119.914 0.193 0.000 2.324 148 V HA -0.216 3.905 4.120 0.001 0.000 0.250 148 V C 2.949 179.233 176.094 0.317 0.000 1.060 148 V CA 2.897 65.382 62.300 0.308 0.000 1.042 148 V CB -1.761 30.218 31.823 0.260 0.000 0.650 148 V HN 0.963 nan 8.190 nan 0.000 0.450 149 W N -0.154 121.266 121.300 0.199 0.000 2.418 149 W HA -0.132 4.528 4.660 0.001 0.000 0.292 149 W C 2.195 178.761 176.519 0.079 0.000 1.213 149 W CA 1.211 58.642 57.345 0.144 0.000 1.283 149 W CB -0.767 28.747 29.460 0.090 0.000 1.119 149 W HN 0.359 nan 8.180 nan 0.000 0.542 150 D N -1.763 118.680 120.400 0.070 0.000 2.144 150 D HA -0.111 4.530 4.640 0.001 0.000 0.200 150 D C 1.778 178.062 176.300 -0.026 0.000 0.978 150 D CA 1.679 55.689 54.000 0.018 0.000 0.833 150 D CB -0.934 39.881 40.800 0.025 0.000 0.961 150 D HN 0.469 nan 8.370 nan 0.000 0.470 151 Y N 1.507 121.734 120.300 -0.122 0.000 2.145 151 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 151 Y C 2.449 178.053 175.900 -0.493 0.000 1.145 151 Y CA 1.795 59.719 58.100 -0.293 0.000 1.148 151 Y CB -0.073 38.206 38.460 -0.302 0.000 0.981 151 Y HN -0.203 nan 8.280 nan 0.000 0.507 152 R N 0.979 121.347 120.500 -0.219 0.000 2.096 152 R HA -0.197 4.143 4.340 0.001 0.000 0.240 152 R C 2.249 178.446 176.300 -0.172 0.000 1.139 152 R CA 2.319 58.281 56.100 -0.229 0.000 0.952 152 R CB -0.565 29.815 30.300 0.133 0.000 0.854 152 R HN 0.302 nan 8.270 nan 0.000 0.436 153 K N -0.447 119.883 120.400 -0.118 0.000 2.057 153 K HA -0.018 4.303 4.320 0.001 0.000 0.207 153 K C 0.649 177.159 176.600 -0.150 0.000 1.049 153 K CA 1.234 57.457 56.287 -0.106 0.000 0.931 153 K CB -0.147 32.309 32.500 -0.073 0.000 0.714 153 K HN 0.159 nan 8.250 nan 0.000 0.440 161 H N 0.499 119.558 119.070 -0.017 0.000 2.456 161 H HA 0.121 4.678 4.556 0.001 0.000 0.296 161 H C 1.838 177.163 175.328 -0.005 0.000 1.079 161 H CA 2.004 58.042 56.048 -0.017 0.000 1.322 161 H CB -0.076 29.669 29.762 -0.028 0.000 1.388 161 H HN 0.336 nan 8.280 nan 0.000 0.538 162 G N -1.535 107.336 108.800 0.117 0.000 2.920 162 G HA2 0.205 4.166 3.960 0.001 0.000 0.208 162 G HA3 0.205 4.166 3.960 0.001 0.000 0.208 162 G C 1.269 176.206 174.900 0.061 0.000 1.159 162 G CA 0.512 45.663 45.100 0.085 0.000 0.784 162 G HN 0.633 nan 8.290 nan 0.000 0.535 163 G N -1.022 107.803 108.800 0.042 0.000 2.176 163 G HA2 -0.221 3.740 3.960 0.001 0.000 0.232 163 G HA3 -0.221 3.740 3.960 0.001 0.000 0.232 163 G C 0.204 175.132 174.900 0.047 0.000 0.986 163 G CA 0.018 45.136 45.100 0.030 0.000 0.643 163 G HN 0.357 nan 8.290 nan 0.000 0.522 164 L N 1.282 122.542 121.223 0.061 0.000 2.349 164 L HA 0.643 4.983 4.340 0.001 0.000 0.275 164 L C 0.839 177.757 176.870 0.081 0.000 1.115 164 L CA -0.359 54.532 54.840 0.085 0.000 0.820 164 L CB 1.642 43.752 42.059 0.085 0.000 1.135 164 L HN 0.513 nan 8.230 nan 0.000 0.445 165 V N 0.067 120.048 119.914 0.112 0.000 2.914 165 V HA 0.535 4.655 4.120 0.001 0.000 0.314 165 V C -0.367 175.761 176.094 0.057 0.000 1.084 165 V CA -1.151 61.174 62.300 0.042 0.000 0.963 165 V CB 1.587 33.364 31.823 -0.077 0.000 1.025 165 V HN 0.512 nan 8.190 nan 0.000 0.432 166 F N 2.929 122.816 119.950 -0.104 0.000 2.572 166 F HA 0.614 5.141 4.527 0.001 0.000 0.370 166 F C -0.858 174.824 175.800 -0.197 0.000 1.103 166 F CA -0.060 57.911 58.000 -0.049 0.000 1.286 166 F CB 0.196 39.172 39.000 -0.041 0.000 1.105 166 F HN 0.458 nan 8.300 nan 0.000 0.583 167 F N 6.049 125.542 119.950 -0.762 0.000 2.547 167 F HA 0.437 4.964 4.527 0.001 0.000 0.316 167 F C -2.183 173.059 175.800 -0.930 0.000 1.121 167 F CA -2.255 55.399 58.000 -0.577 0.000 0.911 167 F CB 1.451 40.380 39.000 -0.119 0.000 1.179 167 F HN 0.358 nan 8.300 nan 0.000 0.443 168 P HA 0.194 nan 4.420 nan 0.000 0.269 168 P C -0.509 176.758 177.300 -0.054 0.000 1.215 168 P CA -0.015 62.990 63.100 -0.158 0.000 0.780 168 P CB 0.982 32.720 31.700 0.063 0.000 0.898 169 T N -0.272 114.297 114.554 0.024 0.000 2.885 169 T HA 0.323 4.674 4.350 0.001 0.000 0.322 169 T C -0.643 174.119 174.700 0.102 0.000 1.387 169 T CA -0.563 61.580 62.100 0.073 0.000 1.041 169 T CB 0.729 69.707 68.868 0.183 0.000 1.287 169 T HN 0.407 nan 8.240 nan 0.000 0.491 170 D N 1.395 121.842 120.400 0.078 0.000 2.368 170 D HA 0.150 4.790 4.640 0.001 0.000 0.218 170 D C 0.266 176.632 176.300 0.111 0.000 1.112 170 D CA -0.306 53.749 54.000 0.091 0.000 0.834 170 D CB -0.223 40.617 40.800 0.066 0.000 0.953 170 D HN 0.581 nan 8.370 nan 0.000 0.505 171 D N 1.020 121.493 120.400 0.122 0.000 2.472 171 D HA -0.002 4.638 4.640 0.001 0.000 0.248 171 D C -1.344 175.078 176.300 0.203 0.000 1.174 171 D CA -1.098 52.982 54.000 0.134 0.000 0.883 171 D CB 1.339 42.290 40.800 0.251 0.000 1.149 171 D HN -0.123 nan 8.370 nan 0.000 0.488 172 P HA -0.171 nan 4.420 nan 0.000 0.216 172 P C 0.686 178.130 177.300 0.240 0.000 1.153 172 P CA 1.297 64.515 63.100 0.198 0.000 0.858 172 P CB 0.145 31.955 31.700 0.184 0.000 0.789 173 E N -0.625 119.756 120.200 0.301 0.000 2.028 173 E HA -0.127 4.223 4.350 0.001 0.000 0.191 173 E C 2.106 179.015 176.600 0.515 0.000 0.988 173 E CA 0.970 57.618 56.400 0.415 0.000 0.799 173 E CB -0.612 29.366 29.700 0.463 0.000 0.755 173 E HN 0.232 nan 8.360 nan 0.000 0.447 174 I N 1.235 122.094 120.570 0.483 0.000 2.226 174 I HA -0.230 3.940 4.170 0.001 0.000 0.245 174 I C 2.425 178.709 176.117 0.279 0.000 1.100 174 I CA 0.910 62.408 61.300 0.329 0.000 1.374 174 I CB -0.230 37.917 38.000 0.245 0.000 1.057 174 I HN 0.074 nan 8.210 nan 0.000 0.413 175 A N 0.413 123.388 122.820 0.259 0.000 2.168 175 A HA -0.134 4.187 4.320 0.001 0.000 0.215 175 A C 2.367 180.074 177.584 0.204 0.000 1.152 175 A CA 1.422 53.584 52.037 0.209 0.000 0.716 175 A CB -0.611 18.492 19.000 0.172 0.000 0.794 175 A HN 0.530 nan 8.150 nan 0.000 0.465 176 S N -1.250 114.604 115.700 0.258 0.000 2.474 176 S HA -0.064 4.407 4.470 0.001 0.000 0.235 176 S C 0.635 175.408 174.600 0.289 0.000 0.997 176 S CA 0.749 59.101 58.200 0.252 0.000 0.949 176 S CB -0.283 63.093 63.200 0.294 0.000 0.766 176 S HN 0.654 nan 8.310 nan 0.000 0.517 177 H N 0.584 119.769 119.070 0.192 0.000 3.026 177 H HA 0.292 4.848 4.556 0.001 0.000 0.352 177 H C -2.723 172.666 175.328 0.101 0.000 1.090 177 H CA -1.369 54.752 56.048 0.121 0.000 1.268 177 H CB 2.296 32.151 29.762 0.155 0.000 1.816 177 H HN -0.083 nan 8.280 nan 0.000 0.518 178 P HA -0.066 nan 4.420 nan 0.000 0.222 178 P C 1.020 178.450 177.300 0.217 0.000 1.147 178 P CA 1.233 64.388 63.100 0.092 0.000 0.790 178 P CB 0.173 31.853 31.700 -0.034 0.000 0.780 179 A N -0.527 122.537 122.820 0.405 0.000 1.968 179 A HA -0.069 4.252 4.320 0.001 0.000 0.217 179 A C 1.253 179.027 177.584 0.316 0.000 1.169 179 A CA 0.585 52.854 52.037 0.386 0.000 0.638 179 A CB -1.028 18.184 19.000 0.354 0.000 0.812 179 A HN 0.205 nan 8.150 nan 0.000 0.446 180 N N -0.076 118.746 118.700 0.204 0.000 2.381 180 N HA 0.331 5.071 4.740 0.001 0.000 0.241 180 N C -0.133 175.471 175.510 0.156 0.000 1.279 180 N CA 0.937 54.011 53.050 0.040 0.000 0.896 180 N CB 0.260 38.759 38.487 0.020 0.000 1.118 180 N HN 0.673 nan 8.380 nan 0.000 0.438 181 C N -0.797 118.542 119.300 0.067 0.000 3.239 181 C HA 0.696 5.157 4.460 0.001 0.000 0.329 181 C C -0.427 174.565 174.990 0.004 0.000 1.252 181 C CA -1.234 57.895 59.018 0.186 0.000 1.323 181 C CB 0.068 28.061 27.740 0.423 0.000 1.663 181 C HN 0.678 nan 8.230 nan 0.000 0.487 185 R N 2.177 122.680 120.500 0.004 0.000 2.337 185 R HA 0.629 4.969 4.340 0.001 0.000 0.319 185 R C -1.375 174.912 176.300 -0.022 0.000 0.954 185 R CA -0.568 55.551 56.100 0.032 0.000 0.840 185 R CB 0.485 30.809 30.300 0.041 0.000 1.164 185 R HN 0.662 nan 8.270 nan 0.000 0.472 186 I N 4.543 125.114 120.570 0.001 0.000 2.291 186 I HA 0.185 4.356 4.170 0.001 0.000 0.292 186 I C 1.167 177.281 176.117 -0.005 0.000 1.064 186 I CA -0.345 60.940 61.300 -0.026 0.000 1.269 186 I CB 1.296 39.296 38.000 -0.000 0.000 1.418 186 I HN 0.717 nan 8.210 nan 0.000 0.485 187 G N 3.964 112.766 108.800 0.004 0.000 2.484 187 G HA2 0.157 4.117 3.960 0.001 0.000 0.235 187 G HA3 0.157 4.117 3.960 0.001 0.000 0.235 187 G C 1.031 175.903 174.900 -0.047 0.000 1.282 187 G CA 0.079 45.185 45.100 0.010 0.000 0.857 187 G HN 0.769 nan 8.290 nan 0.000 0.571 188 K N 0.170 120.520 120.400 -0.082 0.000 2.211 188 K HA -0.119 4.202 4.320 0.001 0.000 0.204 188 K C 1.828 178.201 176.600 -0.378 0.000 1.047 188 K CA 2.117 58.271 56.287 -0.222 0.000 0.935 188 K CB -0.571 31.759 32.500 -0.283 0.000 0.728 188 K HN 0.831 nan 8.250 nan 0.000 0.452 189 H N -1.241 117.702 119.070 -0.211 0.000 2.549 189 H HA 0.303 4.860 4.556 0.001 0.000 0.279 189 H C -0.171 174.987 175.328 -0.283 0.000 1.018 189 H CA -0.360 55.501 56.048 -0.312 0.000 1.175 189 H CB 0.478 29.859 29.762 -0.635 0.000 1.485 189 H HN 0.145 nan 8.280 nan 0.000 0.543 190 V N 1.812 121.654 119.914 -0.120 0.000 2.572 190 V HA 0.262 4.383 4.120 0.001 0.000 0.291 190 V C 0.835 176.854 176.094 -0.125 0.000 1.039 190 V CA -0.506 61.718 62.300 -0.127 0.000 1.055 190 V CB 0.623 32.407 31.823 -0.065 0.000 0.969 190 V HN 0.437 nan 8.190 nan 0.000 0.482 191 A N 7.255 129.974 122.820 -0.167 0.000 2.386 191 A HA 0.480 4.801 4.320 0.001 0.000 0.248 191 A C -1.190 176.358 177.584 -0.060 0.000 1.082 191 A CA -1.095 50.869 52.037 -0.123 0.000 0.789 191 A CB -0.043 18.859 19.000 -0.162 0.000 1.025 191 A HN 0.715 nan 8.150 nan 0.000 0.490 192 P HA -0.135 nan 4.420 nan 0.000 0.218 192 P C 0.760 178.074 177.300 0.023 0.000 1.148 192 P CA 1.389 64.490 63.100 0.001 0.000 0.822 192 P CB 0.204 31.904 31.700 0.000 0.000 0.784 193 E N -0.805 119.401 120.200 0.010 0.000 2.110 193 E HA -0.104 4.246 4.350 0.001 0.000 0.193 193 E C 1.991 178.640 176.600 0.081 0.000 0.988 193 E CA 0.813 57.233 56.400 0.035 0.000 0.804 193 E CB -1.213 28.492 29.700 0.008 0.000 0.745 193 E HN 0.047 nan 8.360 nan 0.000 0.458 194 V N 0.105 120.057 119.914 0.063 0.000 2.358 194 V HA -0.200 3.921 4.120 0.001 0.000 0.246 194 V C 2.155 178.354 176.094 0.174 0.000 1.047 194 V CA 1.261 63.638 62.300 0.130 0.000 1.035 194 V CB -0.359 31.509 31.823 0.075 0.000 0.658 194 V HN 0.140 nan 8.190 nan 0.000 0.452 195 V N 0.403 120.387 119.914 0.116 0.000 2.427 195 V HA -0.197 3.924 4.120 0.001 0.000 0.248 195 V C 2.699 178.899 176.094 0.177 0.000 1.051 195 V CA 1.813 64.199 62.300 0.144 0.000 1.048 195 V CB -1.098 30.780 31.823 0.092 0.000 0.666 195 V HN 0.542 nan 8.190 nan 0.000 0.456 196 A N -0.966 121.935 122.820 0.136 0.000 1.933 196 A HA -0.278 4.043 4.320 0.001 0.000 0.218 196 A C 2.249 179.918 177.584 0.141 0.000 1.175 196 A CA 1.940 54.045 52.037 0.113 0.000 0.628 196 A CB -0.873 18.181 19.000 0.090 0.000 0.814 196 A HN 0.703 nan 8.150 nan 0.000 0.444 197 H N -2.109 117.015 119.070 0.090 0.000 2.357 197 H HA -0.149 4.407 4.556 0.001 0.000 0.301 197 H C 1.954 177.362 175.328 0.133 0.000 1.082 197 H CA 1.819 57.923 56.048 0.094 0.000 1.342 197 H CB -0.208 29.618 29.762 0.107 0.000 1.389 197 H HN 0.499 nan 8.280 nan 0.000 0.511 198 F N 2.291 122.226 119.950 -0.025 0.000 2.126 198 F HA -0.201 4.326 4.527 0.000 0.000 0.299 198 F C 1.861 177.609 175.800 -0.087 0.000 1.096 198 F CA 1.743 59.698 58.000 -0.074 0.000 1.255 198 F CB -0.438 38.514 39.000 -0.081 0.000 0.997 198 F HN 0.115 nan 8.300 nan 0.000 0.479 199 D N 0.533 120.808 120.400 -0.208 0.000 2.144 199 D HA -0.122 4.518 4.640 0.001 0.000 0.199 199 D C 2.370 178.538 176.300 -0.221 0.000 0.984 199 D CA 1.429 55.263 54.000 -0.278 0.000 0.834 199 D CB -0.650 40.102 40.800 -0.080 0.000 0.955 199 D HN 0.409 nan 8.370 nan 0.000 0.465 200 A N 0.290 123.014 122.820 -0.161 0.000 2.014 200 A HA -0.042 4.278 4.320 0.001 0.000 0.218 200 A C 2.308 179.760 177.584 -0.219 0.000 1.163 200 A CA 0.625 52.573 52.037 -0.148 0.000 0.652 200 A CB -0.477 18.472 19.000 -0.085 0.000 0.808 200 A HN 0.184 nan 8.150 nan 0.000 0.449 201 L N -0.474 120.578 121.223 -0.285 0.000 2.068 201 L HA -0.130 4.210 4.340 0.001 0.000 0.204 201 L C 2.843 179.543 176.870 -0.284 0.000 1.076 201 L CA 1.546 56.219 54.840 -0.278 0.000 0.753 201 L CB -0.461 41.517 42.059 -0.134 0.000 0.910 201 L HN 0.551 nan 8.230 nan 0.000 0.439 202 R N 0.707 121.075 120.500 -0.221 0.000 2.153 202 R HA -0.027 4.313 4.340 0.001 0.000 0.218 202 R C 0.882 177.113 176.300 -0.114 0.000 1.072 202 R CA 0.803 56.849 56.100 -0.091 0.000 0.990 202 R CB -0.244 29.898 30.300 -0.263 0.000 0.889 202 R HN 0.278 nan 8.270 nan 0.000 0.452 203 L N 2.270 123.402 121.223 -0.152 0.000 2.843 203 L HA 0.362 4.702 4.340 0.001 0.000 0.234 203 L C 0.914 177.716 176.870 -0.113 0.000 1.264 203 L CA -0.607 54.175 54.840 -0.096 0.000 1.052 203 L CB 1.033 43.050 42.059 -0.071 0.000 1.372 203 L HN 0.012 nan 8.230 nan 0.000 0.466 204 R N 1.363 121.774 120.500 -0.147 0.000 2.241 204 R HA -0.031 4.310 4.340 0.001 0.000 0.224 204 R C 0.869 177.079 176.300 -0.150 0.000 1.101 204 R CA 0.624 56.615 56.100 -0.180 0.000 0.995 204 R CB -0.374 29.777 30.300 -0.248 0.000 0.870 204 R HN 0.330 nan 8.270 nan 0.000 0.463 205 R N -0.299 120.143 120.500 -0.097 0.000 3.358 205 R HA -0.285 4.056 4.340 0.001 0.000 0.248 205 R C 1.000 177.223 176.300 -0.129 0.000 0.981 205 R CA 0.986 57.046 56.100 -0.067 0.000 0.662 205 R CB -1.377 28.895 30.300 -0.047 0.000 1.037 205 R HN 0.373 nan 8.270 nan 0.000 0.460 206 R N 0.302 120.653 120.500 -0.248 0.000 2.096 206 R HA -0.064 4.277 4.340 0.001 0.000 0.235 206 R C 0.227 176.174 176.300 -0.589 0.000 1.127 206 R CA 1.272 57.066 56.100 -0.511 0.000 0.968 206 R CB 0.159 29.969 30.300 -0.817 0.000 0.861 206 R HN 0.153 nan 8.270 nan 0.000 0.440 207 F N 0.000 119.936 119.950 -0.023 0.000 2.286 207 F HA 0.000 4.527 4.527 0.001 0.000 0.279 207 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 207 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574