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 5paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTA HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.078 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 2 N N 0.234 118.886 118.700 -0.080 0.000 2.361 2 N HA 0.602 5.341 4.740 -0.002 0.000 0.302 2 N C -1.661 173.784 175.510 -0.109 0.000 1.074 2 N CA -0.500 52.492 53.050 -0.098 0.000 0.850 2 N CB 1.373 39.810 38.487 -0.084 0.000 1.228 2 N HN 0.522 nan 8.380 nan 0.000 0.491 3 I N 1.005 121.487 120.570 -0.146 0.000 2.466 3 I HA 0.291 4.459 4.170 -0.002 0.000 0.289 3 I C -0.157 175.846 176.117 -0.191 0.000 1.026 3 I CA -0.638 60.568 61.300 -0.158 0.000 1.078 3 I CB 1.965 39.857 38.000 -0.180 0.000 1.249 3 I HN 0.502 nan 8.210 nan 0.000 0.429 4 E N 5.679 125.792 120.200 -0.146 0.000 2.197 4 E HA 0.661 5.010 4.350 -0.002 0.000 0.281 4 E C -1.578 174.942 176.600 -0.134 0.000 0.995 4 E CA -0.569 55.761 56.400 -0.116 0.000 0.808 4 E CB 1.467 31.147 29.700 -0.033 0.000 1.093 4 E HN 0.406 nan 8.360 nan 0.000 0.394 5 V N 4.628 124.485 119.914 -0.095 0.000 2.588 5 V HA 0.306 4.425 4.120 -0.002 0.000 0.304 5 V C -0.707 175.558 176.094 0.284 0.000 1.042 5 V CA -0.722 61.576 62.300 -0.004 0.000 0.877 5 V CB 1.731 33.469 31.823 -0.141 0.000 0.996 5 V HN 0.756 nan 8.190 nan 0.000 0.425 6 H N 4.234 123.357 119.070 0.089 0.000 2.499 6 H HA 0.613 5.168 4.556 -0.002 0.000 0.340 6 H C -0.647 174.701 175.328 0.034 0.000 1.148 6 H CA -0.989 55.103 56.048 0.073 0.000 1.215 6 H CB 1.911 31.691 29.762 0.030 0.000 1.529 6 H HN 0.498 nan 8.280 nan 0.000 0.510 7 M N 4.160 123.796 119.600 0.060 0.000 2.101 7 M HA 0.348 4.827 4.480 -0.002 0.000 0.340 7 M C -1.287 174.851 176.300 -0.270 0.000 1.057 7 M CA -0.415 54.715 55.300 -0.282 0.000 0.984 7 M CB 1.047 33.463 32.600 -0.306 0.000 1.560 7 M HN 0.212 nan 8.290 nan 0.000 0.435 8 L N 1.950 122.955 121.223 -0.364 0.000 2.371 8 L HA 0.512 4.851 4.340 -0.002 0.000 0.262 8 L C 0.809 177.576 176.870 -0.172 0.000 1.006 8 L CA -0.724 54.020 54.840 -0.160 0.000 0.818 8 L CB 1.675 43.699 42.059 -0.058 0.000 1.354 8 L HN 0.514 nan 8.230 nan 0.000 0.415 9 N N 0.124 118.840 118.700 0.026 0.000 2.270 9 N HA -0.013 4.726 4.740 -0.002 0.000 0.181 9 N C -0.024 175.458 175.510 -0.047 0.000 1.016 9 N CA 1.071 54.127 53.050 0.010 0.000 0.870 9 N CB 0.121 38.626 38.487 0.031 0.000 0.979 9 N HN 0.299 nan 8.380 nan 0.000 0.431 10 K N -0.226 120.154 120.400 -0.033 0.000 2.535 10 K HA 0.569 4.888 4.320 -0.002 0.000 0.251 10 K C -0.402 176.189 176.600 -0.016 0.000 0.942 10 K CA -0.385 55.887 56.287 -0.026 0.000 0.798 10 K CB 1.943 34.436 32.500 -0.012 0.000 1.267 10 K HN 0.150 nan 8.250 nan 0.000 0.434 11 G N 0.433 109.225 108.800 -0.012 0.000 3.058 11 G HA2 0.553 4.512 3.960 -0.002 0.000 0.282 11 G HA3 0.553 4.512 3.960 -0.002 0.000 0.282 11 G C 0.317 175.221 174.900 0.007 0.000 1.248 11 G CA 0.076 45.177 45.100 0.001 0.000 0.822 11 G HN 0.424 nan 8.290 nan 0.000 0.579 12 A N -0.683 122.145 122.820 0.013 0.000 1.940 12 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 12 A C 1.764 179.356 177.584 0.014 0.000 1.176 12 A CA 1.971 54.016 52.037 0.014 0.000 0.631 12 A CB -0.299 18.711 19.000 0.017 0.000 0.814 12 A HN 0.424 nan 8.150 nan 0.000 0.446 13 E N -0.832 119.379 120.200 0.019 0.000 2.479 13 E HA 0.333 4.681 4.350 -0.002 0.000 0.193 13 E C 0.964 177.572 176.600 0.013 0.000 1.049 13 E CA 0.724 57.136 56.400 0.020 0.000 0.870 13 E CB 0.134 29.854 29.700 0.033 0.000 0.944 13 E HN 0.681 nan 8.360 nan 0.000 0.492 14 G N 0.706 109.510 108.800 0.005 0.000 2.280 14 G HA2 0.099 4.058 3.960 -0.002 0.000 0.277 14 G HA3 0.099 4.058 3.960 -0.002 0.000 0.277 14 G C -0.985 173.907 174.900 -0.013 0.000 1.288 14 G CA -0.489 44.610 45.100 -0.002 0.000 1.075 14 G HN 0.279 nan 8.290 nan 0.000 0.480 15 A N -0.518 122.291 122.820 -0.020 0.000 2.371 15 A HA 0.687 5.006 4.320 -0.002 0.000 0.257 15 A C 0.982 178.528 177.584 -0.064 0.000 1.089 15 A CA 0.869 52.881 52.037 -0.042 0.000 0.794 15 A CB -0.060 18.917 19.000 -0.038 0.000 1.029 15 A HN 2.043 nan 8.150 nan 0.000 0.488 16 M N -0.164 119.363 119.600 -0.120 0.000 3.655 16 M HA -0.137 4.342 4.480 -0.002 0.000 0.163 16 M C -0.258 175.953 176.300 -0.148 0.000 1.450 16 M CA 0.754 55.940 55.300 -0.190 0.000 0.973 16 M CB -3.045 29.450 32.600 -0.174 0.000 1.310 16 M HN 1.463 nan 8.290 nan 0.000 0.488 17 V N -1.025 118.766 119.914 -0.204 0.000 3.102 17 V HA 0.896 5.015 4.120 -0.002 0.000 0.312 17 V C -0.406 175.564 176.094 -0.207 0.000 1.135 17 V CA -1.169 61.071 62.300 -0.100 0.000 1.022 17 V CB 2.888 34.705 31.823 -0.011 0.000 1.056 17 V HN 0.314 nan 8.190 nan 0.000 0.436 18 F N 0.574 120.542 119.950 0.030 0.000 2.421 18 F HA 0.673 5.198 4.527 -0.003 0.000 0.337 18 F C 0.591 176.430 175.800 0.064 0.000 1.105 18 F CA -0.131 57.916 58.000 0.077 0.000 1.049 18 F CB 1.712 40.800 39.000 0.148 0.000 1.139 18 F HN 0.596 nan 8.300 nan 0.000 0.479 19 E N 4.852 125.178 120.200 0.209 0.000 2.244 19 E HA 0.282 4.630 4.350 -0.002 0.000 0.260 19 E C -2.540 174.085 176.600 0.042 0.000 0.884 19 E CA -2.097 54.366 56.400 0.104 0.000 0.777 19 E CB 2.151 31.876 29.700 0.042 0.000 1.197 19 E HN 0.211 nan 8.360 nan 0.000 0.416 20 P HA 0.106 nan 4.420 nan 0.000 0.276 20 P C -0.267 177.114 177.300 0.135 0.000 1.261 20 P CA -0.179 62.960 63.100 0.065 0.000 0.800 20 P CB 1.174 32.891 31.700 0.028 0.000 1.066 21 A N 0.163 123.078 122.820 0.159 0.000 2.303 21 A HA 0.111 4.429 4.320 -0.002 0.000 0.217 21 A C 0.081 177.778 177.584 0.189 0.000 1.205 21 A CA 0.402 52.552 52.037 0.187 0.000 0.875 21 A CB -0.522 18.594 19.000 0.193 0.000 0.910 21 A HN 0.556 nan 8.150 nan 0.000 0.501 22 Y N -0.199 120.125 120.300 0.040 0.000 2.326 22 Y HA 0.647 5.196 4.550 -0.002 0.000 0.331 22 Y C -1.355 174.549 175.900 0.006 0.000 0.962 22 Y CA -1.853 56.262 58.100 0.025 0.000 1.167 22 Y CB 0.938 39.412 38.460 0.024 0.000 1.148 22 Y HN 0.036 nan 8.280 nan 0.000 0.463 23 I N 6.577 126.765 120.570 -0.637 0.000 2.410 23 I HA 0.333 4.501 4.170 -0.002 0.000 0.286 23 I C -0.897 174.853 176.117 -0.611 0.000 1.009 23 I CA -0.831 60.175 61.300 -0.489 0.000 1.111 23 I CB 1.553 39.389 38.000 -0.274 0.000 1.262 23 I HN 0.344 nan 8.210 nan 0.000 0.443 24 K N 5.512 125.625 120.400 -0.479 0.000 2.211 24 K HA 0.897 5.215 4.320 -0.002 0.000 0.275 24 K C -0.980 175.514 176.600 -0.177 0.000 1.024 24 K CA -0.296 55.808 56.287 -0.305 0.000 0.887 24 K CB 1.245 33.650 32.500 -0.159 0.000 1.084 24 K HN 0.705 nan 8.250 nan 0.000 0.463 25 A N 3.735 126.476 122.820 -0.131 0.000 2.552 25 A HA 0.670 4.988 4.320 -0.002 0.000 0.288 25 A C -1.228 176.319 177.584 -0.062 0.000 1.193 25 A CA -0.839 51.134 52.037 -0.107 0.000 0.713 25 A CB 1.200 20.115 19.000 -0.141 0.000 1.305 25 A HN 0.715 nan 8.150 nan 0.000 0.424 26 N N -0.326 118.340 118.700 -0.056 0.000 2.380 26 N HA 0.571 5.310 4.740 -0.002 0.000 0.290 26 N C -3.042 172.450 175.510 -0.030 0.000 1.236 26 N CA -1.436 51.596 53.050 -0.029 0.000 0.780 26 N CB 1.993 40.467 38.487 -0.023 0.000 1.438 26 N HN 0.245 nan 8.380 nan 0.000 0.491 27 P HA 0.093 nan 4.420 nan 0.000 0.265 27 P C 0.704 177.990 177.300 -0.022 0.000 1.193 27 P CA 0.823 63.919 63.100 -0.006 0.000 0.765 27 P CB 0.315 32.023 31.700 0.013 0.000 0.823 28 G N 1.772 110.552 108.800 -0.032 0.000 2.234 28 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.235 28 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.235 28 G C 0.124 174.989 174.900 -0.059 0.000 0.997 28 G CA -0.249 44.827 45.100 -0.040 0.000 0.623 28 G HN 0.493 nan 8.290 nan 0.000 0.514 29 D N 1.391 121.748 120.400 -0.071 0.000 2.360 29 D HA 0.542 5.181 4.640 -0.002 0.000 0.242 29 D C 1.027 177.258 176.300 -0.116 0.000 1.184 29 D CA 1.147 55.094 54.000 -0.089 0.000 0.930 29 D CB 1.109 41.850 40.800 -0.098 0.000 1.161 29 D HN 0.500 nan 8.370 nan 0.000 0.447 30 T N -2.637 111.841 114.554 -0.126 0.000 2.885 30 T HA 0.633 4.982 4.350 -0.002 0.000 0.285 30 T C -0.398 174.190 174.700 -0.188 0.000 1.019 30 T CA -0.877 61.130 62.100 -0.154 0.000 1.010 30 T CB 1.274 70.058 68.868 -0.139 0.000 1.022 30 T HN 0.018 nan 8.240 nan 0.000 0.466 31 V N 2.393 122.170 119.914 -0.228 0.000 2.444 31 V HA 0.480 4.599 4.120 -0.002 0.000 0.294 31 V C 0.055 175.933 176.094 -0.360 0.000 1.022 31 V CA -0.723 61.372 62.300 -0.341 0.000 0.850 31 V CB 1.629 33.203 31.823 -0.415 0.000 0.992 31 V HN 1.128 nan 8.190 nan 0.000 0.426 32 T N 5.892 120.239 114.554 -0.345 0.000 2.743 32 T HA 0.564 4.913 4.350 -0.002 0.000 0.292 32 T C -0.520 174.060 174.700 -0.201 0.000 0.972 32 T CA 0.000 61.991 62.100 -0.182 0.000 0.967 32 T CB 0.136 68.946 68.868 -0.096 0.000 0.926 32 T HN 0.299 nan 8.240 nan 0.000 0.459 33 F N 3.456 123.476 119.950 0.117 0.000 2.405 33 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 33 F C 0.492 176.392 175.800 0.167 0.000 1.121 33 F CA -0.969 57.151 58.000 0.200 0.000 1.112 33 F CB 0.640 39.816 39.000 0.292 0.000 1.126 33 F HN 0.352 nan 8.300 nan 0.000 0.481 34 I N 6.235 126.977 120.570 0.287 0.000 2.382 34 I HA 0.277 4.445 4.170 -0.002 0.000 0.285 34 I C -2.395 173.772 176.117 0.084 0.000 1.007 34 I CA -2.231 59.148 61.300 0.133 0.000 1.142 34 I CB 1.941 39.937 38.000 -0.006 0.000 1.289 34 I HN 0.272 nan 8.210 nan 0.000 0.453 35 P HA 0.049 nan 4.420 nan 0.000 0.280 35 P C 0.950 178.268 177.300 0.030 0.000 1.386 35 P CA -0.193 62.963 63.100 0.094 0.000 0.899 35 P CB 0.884 32.664 31.700 0.133 0.000 1.098 36 V N 0.077 119.980 119.914 -0.018 0.000 2.719 36 V HA 0.039 4.158 4.120 -0.002 0.000 0.252 36 V C 0.430 176.534 176.094 0.016 0.000 1.065 36 V CA 1.250 63.519 62.300 -0.052 0.000 1.086 36 V CB -0.732 31.025 31.823 -0.110 0.000 0.700 36 V HN 0.193 nan 8.190 nan 0.000 0.467 37 D N 0.279 120.731 120.400 0.088 0.000 2.269 37 D HA 0.518 5.157 4.640 -0.002 0.000 0.244 37 D C -0.528 175.818 176.300 0.077 0.000 0.992 37 D CA -0.539 53.516 54.000 0.092 0.000 0.894 37 D CB 1.942 42.824 40.800 0.136 0.000 1.248 37 D HN 0.201 nan 8.370 nan 0.000 0.468 38 K N -0.459 119.931 120.400 -0.016 0.000 2.202 38 K HA 0.517 4.835 4.320 -0.002 0.000 0.264 38 K C 1.074 177.536 176.600 -0.231 0.000 1.010 38 K CA -0.036 56.209 56.287 -0.070 0.000 0.940 38 K CB 0.650 33.121 32.500 -0.049 0.000 0.983 38 K HN 0.614 nan 8.250 nan 0.000 0.475 39 G N 0.558 109.231 108.800 -0.212 0.000 2.184 39 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.206 39 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.206 39 G C -0.419 174.308 174.900 -0.289 0.000 0.995 39 G CA -0.469 44.473 45.100 -0.263 0.000 0.651 39 G HN 0.568 nan 8.290 nan 0.000 0.511 40 H N 0.647 119.753 119.070 0.060 0.000 2.616 40 H HA 0.731 5.285 4.556 -0.003 0.000 0.353 40 H C 0.415 175.754 175.328 0.019 0.000 1.170 40 H CA 0.159 56.236 56.048 0.047 0.000 1.212 40 H CB 1.967 31.725 29.762 -0.006 0.000 1.653 40 H HN 0.544 nan 8.280 nan 0.000 0.537 41 N N -0.233 118.562 118.700 0.158 0.000 3.344 41 N HA 0.364 5.103 4.740 -0.002 0.000 0.296 41 N C -1.646 173.917 175.510 0.090 0.000 1.571 41 N CA -0.647 52.447 53.050 0.074 0.000 0.844 41 N CB 1.986 40.473 38.487 0.000 0.000 1.718 41 N HN 0.368 nan 8.380 nan 0.000 0.589 42 V N -0.952 118.938 119.914 -0.039 0.000 2.808 42 V HA 0.647 4.765 4.120 -0.002 0.000 0.308 42 V C -1.463 174.561 176.094 -0.117 0.000 1.099 42 V CA -0.384 61.873 62.300 -0.073 0.000 0.920 42 V CB 1.585 33.157 31.823 -0.419 0.000 1.014 42 V HN 0.901 nan 8.190 nan 0.000 0.425 43 E N 3.600 123.726 120.200 -0.123 0.000 2.321 43 E HA 0.545 4.894 4.350 -0.002 0.000 0.278 43 E C -0.807 175.530 176.600 -0.438 0.000 0.902 43 E CA -0.527 55.721 56.400 -0.253 0.000 0.758 43 E CB 2.228 31.806 29.700 -0.203 0.000 1.213 43 E HN 0.898 nan 8.360 nan 0.000 0.426 44 S N 3.778 118.957 115.700 -0.868 0.000 2.564 44 S HA 0.354 4.823 4.470 -0.002 0.000 0.278 44 S C 0.376 174.721 174.600 -0.425 0.000 1.333 44 S CA -0.553 57.177 58.200 -0.784 0.000 1.048 44 S CB 0.421 62.980 63.200 -1.069 0.000 0.900 44 S HN 0.434 nan 8.310 nan 0.000 0.505 45 I N 1.827 122.219 120.570 -0.298 0.000 2.365 45 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 45 I C 1.003 177.008 176.117 -0.185 0.000 1.004 45 I CA -0.605 60.545 61.300 -0.251 0.000 1.311 45 I CB 0.754 38.617 38.000 -0.229 0.000 1.401 45 I HN 0.864 nan 8.210 nan 0.000 0.491 46 K N 3.682 123.984 120.400 -0.164 0.000 2.484 46 K HA -0.020 4.299 4.320 -0.002 0.000 0.280 46 K C 0.642 177.190 176.600 -0.088 0.000 1.013 46 K CA 0.703 56.919 56.287 -0.117 0.000 1.029 46 K CB -0.296 32.147 32.500 -0.095 0.000 0.902 46 K HN 0.938 nan 8.250 nan 0.000 0.481 47 D N 0.357 120.709 120.400 -0.080 0.000 3.077 47 D HA -0.179 4.460 4.640 -0.002 0.000 0.212 47 D C 0.219 176.480 176.300 -0.065 0.000 1.125 47 D CA 2.028 55.990 54.000 -0.062 0.000 0.970 47 D CB -1.441 39.333 40.800 -0.043 0.000 1.110 47 D HN 0.654 nan 8.370 nan 0.000 0.419 48 M N 0.629 120.180 119.600 -0.083 0.000 2.911 48 M HA 0.315 4.794 4.480 -0.002 0.000 0.381 48 M C -0.047 176.188 176.300 -0.107 0.000 1.287 48 M CA -0.391 54.866 55.300 -0.071 0.000 0.858 48 M CB 0.516 33.091 32.600 -0.041 0.000 1.385 48 M HN 0.246 nan 8.290 nan 0.000 0.504 49 I N -3.116 117.352 120.570 -0.171 0.000 2.865 49 I HA 0.768 4.936 4.170 -0.002 0.000 0.302 49 I C -2.886 173.029 176.117 -0.337 0.000 1.140 49 I CA -2.463 58.635 61.300 -0.336 0.000 1.021 49 I CB 1.914 39.752 38.000 -0.269 0.000 1.233 49 I HN -0.143 nan 8.210 nan 0.000 0.427 50 P HA 0.073 nan 4.420 nan 0.000 0.269 50 P C -0.843 176.362 177.300 -0.158 0.000 1.217 50 P CA -0.064 62.867 63.100 -0.281 0.000 0.783 50 P CB 0.407 31.930 31.700 -0.295 0.000 0.898 51 E N 0.991 121.135 120.200 -0.094 0.000 2.417 51 E HA 0.201 4.550 4.350 -0.002 0.000 0.261 51 E C 1.268 177.847 176.600 -0.034 0.000 1.000 51 E CA 1.167 57.534 56.400 -0.054 0.000 0.919 51 E CB 0.030 29.708 29.700 -0.037 0.000 0.955 51 E HN 0.817 nan 8.360 nan 0.000 0.455 52 G N 2.184 110.973 108.800 -0.018 0.000 2.213 52 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.226 52 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.226 52 G C 0.362 175.279 174.900 0.030 0.000 0.992 52 G CA -0.009 45.095 45.100 0.006 0.000 0.632 52 G HN 0.774 nan 8.290 nan 0.000 0.511 53 A N 0.127 122.962 122.820 0.025 0.000 2.302 53 A HA 0.718 5.036 4.320 -0.002 0.000 0.285 53 A C 0.215 177.863 177.584 0.107 0.000 1.105 53 A CA -0.080 52.013 52.037 0.094 0.000 0.816 53 A CB 0.618 19.663 19.000 0.075 0.000 1.067 53 A HN 0.365 nan 8.150 nan 0.000 0.489 54 E N 0.419 120.723 120.200 0.173 0.000 2.266 54 E HA 0.308 4.656 4.350 -0.002 0.000 0.277 54 E C -0.255 176.475 176.600 0.217 0.000 1.018 54 E CA -0.611 55.883 56.400 0.158 0.000 0.840 54 E CB 1.077 30.869 29.700 0.153 0.000 1.082 54 E HN 0.633 nan 8.360 nan 0.000 0.395 55 K N 1.941 122.399 120.400 0.098 0.000 2.180 55 K HA 0.299 4.618 4.320 -0.002 0.000 0.251 55 K C -0.716 175.951 176.600 0.112 0.000 1.014 55 K CA -0.086 56.193 56.287 -0.013 0.000 0.913 55 K CB 0.341 32.789 32.500 -0.087 0.000 1.008 55 K HN 0.367 nan 8.250 nan 0.000 0.490 56 F N -2.337 117.623 119.950 0.015 0.000 2.668 56 F HA 0.622 5.147 4.527 -0.003 0.000 0.309 56 F C -1.382 174.358 175.800 -0.099 0.000 1.117 56 F CA -1.188 56.813 58.000 0.002 0.000 0.951 56 F CB 1.869 40.925 39.000 0.094 0.000 1.323 56 F HN 0.596 nan 8.300 nan 0.000 0.451 57 K N 1.891 122.319 120.400 0.047 0.000 2.616 57 K HA 0.484 4.803 4.320 -0.002 0.000 0.255 57 K C -1.154 175.313 176.600 -0.223 0.000 0.995 57 K CA -0.414 55.806 56.287 -0.111 0.000 0.860 57 K CB 1.804 34.244 32.500 -0.100 0.000 1.264 57 K HN 1.050 nan 8.250 nan 0.000 0.451 58 S N 2.703 118.156 115.700 -0.411 0.000 2.669 58 S HA 0.425 4.894 4.470 -0.002 0.000 0.270 58 S C -0.236 174.256 174.600 -0.179 0.000 1.225 58 S CA -0.733 57.179 58.200 -0.480 0.000 0.991 58 S CB 1.011 63.753 63.200 -0.762 0.000 0.987 58 S HN 0.536 nan 8.310 nan 0.000 0.552 59 K N 0.838 121.187 120.400 -0.085 0.000 2.218 59 K HA 0.369 4.688 4.320 -0.002 0.000 0.276 59 K C -0.285 176.308 176.600 -0.011 0.000 1.022 59 K CA -0.406 55.864 56.287 -0.029 0.000 0.946 59 K CB 0.514 33.018 32.500 0.007 0.000 1.000 59 K HN 0.549 nan 8.250 nan 0.000 0.468 60 I N 3.309 123.872 120.570 -0.012 0.000 2.775 60 I HA -0.208 3.960 4.170 -0.002 0.000 0.290 60 I C 0.514 176.640 176.117 0.016 0.000 1.203 60 I CA 0.455 61.754 61.300 -0.001 0.000 1.433 60 I CB -0.056 37.931 38.000 -0.020 0.000 1.354 60 I HN 0.751 nan 8.210 nan 0.000 0.579 61 N N 1.919 120.639 118.700 0.034 0.000 2.900 61 N HA -0.227 4.512 4.740 -0.002 0.000 0.240 61 N C 0.148 175.693 175.510 0.058 0.000 0.953 61 N CA 1.376 54.450 53.050 0.041 0.000 0.950 61 N CB -1.193 37.303 38.487 0.016 0.000 1.102 61 N HN 0.879 nan 8.380 nan 0.000 0.593 62 E N 0.923 121.166 120.200 0.072 0.000 2.301 62 E HA 0.340 4.688 4.350 -0.002 0.000 0.275 62 E C -0.442 176.246 176.600 0.146 0.000 1.030 62 E CA -0.654 55.803 56.400 0.095 0.000 0.852 62 E CB 0.609 30.370 29.700 0.101 0.000 1.060 62 E HN 0.023 nan 8.360 nan 0.000 0.401 63 N N 2.272 121.054 118.700 0.137 0.000 2.513 63 N HA 0.111 4.850 4.740 -0.002 0.000 0.268 63 N C -1.600 174.060 175.510 0.250 0.000 1.180 63 N CA 0.092 53.243 53.050 0.168 0.000 0.948 63 N CB 0.325 38.873 38.487 0.102 0.000 1.083 63 N HN 0.464 nan 8.380 nan 0.000 0.455 64 Y N 1.431 121.824 120.300 0.154 0.000 2.406 64 Y HA 0.494 5.043 4.550 -0.002 0.000 0.340 64 Y C -1.172 174.831 175.900 0.172 0.000 0.975 64 Y CA -0.910 57.276 58.100 0.142 0.000 1.056 64 Y CB 1.187 39.728 38.460 0.136 0.000 1.210 64 Y HN 0.218 nan 8.280 nan 0.000 0.448 65 V N 7.824 127.426 119.914 -0.520 0.000 2.357 65 V HA 0.327 4.445 4.120 -0.002 0.000 0.284 65 V C -0.773 174.926 176.094 -0.658 0.000 1.018 65 V CA -0.723 61.334 62.300 -0.404 0.000 0.841 65 V CB 1.128 32.801 31.823 -0.250 0.000 0.991 65 V HN 0.647 nan 8.190 nan 0.000 0.437 66 L N 5.382 126.361 121.223 -0.406 0.000 2.275 66 L HA 0.613 4.952 4.340 -0.002 0.000 0.288 66 L C 0.347 177.049 176.870 -0.279 0.000 1.046 66 L CA 0.699 55.301 54.840 -0.396 0.000 0.805 66 L CB 1.707 43.628 42.059 -0.230 0.000 1.193 66 L HN 0.642 nan 8.230 nan 0.000 0.426 67 T N 5.163 119.571 114.554 -0.243 0.000 2.744 67 T HA 0.485 4.833 4.350 -0.002 0.000 0.291 67 T C -0.402 174.208 174.700 -0.150 0.000 0.957 67 T CA -0.388 61.612 62.100 -0.167 0.000 1.002 67 T CB 0.874 69.671 68.868 -0.118 0.000 0.919 67 T HN 0.533 nan 8.240 nan 0.000 0.468 68 V N 2.050 121.873 119.914 -0.151 0.000 2.439 68 V HA 0.663 4.781 4.120 -0.002 0.000 0.282 68 V C 0.710 176.782 176.094 -0.037 0.000 1.039 68 V CA -0.386 61.831 62.300 -0.139 0.000 0.913 68 V CB 1.261 32.932 31.823 -0.253 0.000 0.983 68 V HN 0.880 nan 8.190 nan 0.000 0.460 69 T N 1.946 116.526 114.554 0.044 0.000 3.138 69 T HA 0.142 4.491 4.350 -0.002 0.000 0.245 69 T C 0.741 175.500 174.700 0.098 0.000 0.982 69 T CA 0.174 62.307 62.100 0.056 0.000 1.134 69 T CB 0.193 69.088 68.868 0.046 0.000 1.032 69 T HN 0.759 nan 8.240 nan 0.000 0.442 70 Q N 3.279 123.180 119.800 0.168 0.000 2.314 70 Q HA 0.347 4.685 4.340 -0.002 0.000 0.258 70 Q C -2.381 173.734 176.000 0.191 0.000 0.954 70 Q CA -2.357 53.537 55.803 0.151 0.000 0.890 70 Q CB 0.694 29.506 28.738 0.122 0.000 1.210 70 Q HN 0.428 nan 8.270 nan 0.000 0.410 71 P HA 0.338 nan 4.420 nan 0.000 0.272 71 P C 0.130 177.493 177.300 0.105 0.000 1.230 71 P CA 0.257 63.426 63.100 0.115 0.000 0.788 71 P CB 0.771 32.510 31.700 0.065 0.000 0.949 72 G N -0.673 108.197 108.800 0.117 0.000 2.353 72 G HA2 0.374 4.333 3.960 -0.002 0.000 0.615 72 G HA3 0.374 4.333 3.960 -0.002 0.000 0.615 72 G C -1.532 173.455 174.900 0.145 0.000 1.280 72 G CA -0.286 44.852 45.100 0.063 0.000 1.000 72 G HN 0.580 nan 8.290 nan 0.000 0.516 73 A N -0.664 122.198 122.820 0.070 0.000 2.312 73 A HA 0.876 5.194 4.320 -0.002 0.000 0.328 73 A C -1.253 176.390 177.584 0.099 0.000 1.158 73 A CA -0.422 51.709 52.037 0.158 0.000 0.821 73 A CB 0.896 19.962 19.000 0.110 0.000 1.170 73 A HN 1.347 nan 8.150 nan 0.000 0.490 74 Y N 0.689 121.023 120.300 0.057 0.000 2.373 74 Y HA 0.539 5.087 4.550 -0.003 0.000 0.336 74 Y C -0.519 175.408 175.900 0.045 0.000 0.979 74 Y CA -0.938 57.198 58.100 0.060 0.000 1.080 74 Y CB 1.917 40.448 38.460 0.117 0.000 1.190 74 Y HN 0.572 nan 8.280 nan 0.000 0.446 75 L N 5.463 126.771 121.223 0.142 0.000 2.296 75 L HA 0.817 5.155 4.340 -0.002 0.000 0.286 75 L C -0.596 176.286 176.870 0.020 0.000 1.023 75 L CA -0.725 54.166 54.840 0.084 0.000 0.812 75 L CB 1.032 43.130 42.059 0.065 0.000 1.223 75 L HN 0.482 nan 8.230 nan 0.000 0.421 76 V N 2.299 122.201 119.914 -0.019 0.000 2.919 76 V HA 0.833 4.952 4.120 -0.002 0.000 0.316 76 V C -0.695 175.332 176.094 -0.113 0.000 1.077 76 V CA -0.773 61.460 62.300 -0.112 0.000 0.977 76 V CB 1.754 33.509 31.823 -0.114 0.000 1.039 76 V HN 0.864 nan 8.190 nan 0.000 0.441 77 K N 1.219 121.573 120.400 -0.077 0.000 2.466 77 K HA 0.726 5.044 4.320 -0.002 0.000 0.260 77 K C -1.116 175.644 176.600 0.267 0.000 1.011 77 K CA -0.631 55.742 56.287 0.143 0.000 0.871 77 K CB 1.765 34.235 32.500 -0.050 0.000 1.404 77 K HN 0.833 nan 8.250 nan 0.000 0.450 78 C N 1.919 121.469 119.300 0.416 0.000 2.415 78 C HA 0.249 4.708 4.460 -0.002 0.000 0.369 78 C C 1.468 176.546 174.990 0.146 0.000 1.279 78 C CA -0.069 59.118 59.018 0.281 0.000 1.886 78 C CB -0.314 27.588 27.740 0.270 0.000 2.468 78 C HN 0.897 nan 8.230 nan 0.000 0.553 79 T N 4.233 118.814 114.554 0.044 0.000 2.759 79 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 79 T C 1.903 176.588 174.700 -0.024 0.000 1.042 79 T CA 2.052 64.142 62.100 -0.017 0.000 1.140 79 T CB -0.111 68.726 68.868 -0.052 0.000 0.864 79 T HN 0.931 nan 8.240 nan 0.000 0.455 80 A N 0.959 123.719 122.820 -0.100 0.000 1.898 80 A HA -0.015 4.304 4.320 -0.002 0.000 0.214 80 A C 1.591 178.982 177.584 -0.322 0.000 1.183 80 A CA 1.057 52.919 52.037 -0.292 0.000 0.622 80 A CB -0.514 18.136 19.000 -0.582 0.000 0.824 80 A HN 0.658 nan 8.150 nan 0.000 0.444 81 H N -2.973 116.181 119.070 0.141 0.000 2.505 81 H HA 0.206 4.761 4.556 -0.001 0.000 0.286 81 H C 1.064 176.496 175.328 0.173 0.000 1.072 81 H CA -0.163 55.966 56.048 0.136 0.000 1.141 81 H CB 0.026 29.869 29.762 0.136 0.000 1.550 81 H HN 0.551 nan 8.280 nan 0.000 0.547 82 Y N 1.994 122.366 120.300 0.119 0.000 2.081 82 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 82 Y C 2.351 178.304 175.900 0.088 0.000 1.163 82 Y CA 1.712 59.874 58.100 0.104 0.000 1.135 82 Y CB -0.538 37.957 38.460 0.058 0.000 0.970 82 Y HN 0.280 nan 8.280 nan 0.000 0.498 83 A N -0.244 122.561 122.820 -0.025 0.000 2.121 83 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 83 A C 2.035 179.576 177.584 -0.071 0.000 1.154 83 A CA 1.569 53.521 52.037 -0.141 0.000 0.679 83 A CB -0.839 18.142 19.000 -0.033 0.000 0.795 83 A HN 0.596 nan 8.150 nan 0.000 0.458 84 M N -1.401 118.214 119.600 0.025 0.000 2.495 84 M HA 0.215 4.694 4.480 -0.002 0.000 0.237 84 M C 1.241 177.555 176.300 0.023 0.000 1.131 84 M CA 0.769 56.092 55.300 0.039 0.000 1.032 84 M CB 0.379 33.037 32.600 0.097 0.000 1.513 84 M HN 0.564 nan 8.290 nan 0.000 0.488 85 G N 1.231 110.032 108.800 0.000 0.000 2.163 85 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.213 85 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.213 85 G C 0.121 175.094 174.900 0.122 0.000 0.991 85 G CA -0.400 44.712 45.100 0.020 0.000 0.653 85 G HN 0.453 nan 8.290 nan 0.000 0.518 86 M N 1.594 121.310 119.600 0.193 0.000 2.618 86 M HA 0.578 5.057 4.480 -0.002 0.000 0.322 86 M C 0.398 177.005 176.300 0.512 0.000 1.471 86 M CA -0.045 55.424 55.300 0.282 0.000 1.450 86 M CB -0.435 32.291 32.600 0.211 0.000 1.444 86 M HN 0.392 nan 8.290 nan 0.000 0.471 87 I N 0.912 121.777 120.570 0.491 0.000 3.174 87 I HA 1.039 5.207 4.170 -0.002 0.000 0.313 87 I C -1.241 174.983 176.117 0.178 0.000 1.155 87 I CA -0.994 60.512 61.300 0.343 0.000 0.977 87 I CB 2.244 40.397 38.000 0.255 0.000 1.248 87 I HN 0.436 nan 8.210 nan 0.000 0.453 88 A N 2.609 125.349 122.820 -0.134 0.000 2.539 88 A HA 0.850 5.169 4.320 -0.002 0.000 0.296 88 A C -1.850 175.731 177.584 -0.005 0.000 1.073 88 A CA -0.580 51.398 52.037 -0.098 0.000 0.700 88 A CB 1.870 20.682 19.000 -0.313 0.000 1.296 88 A HN 0.859 nan 8.150 nan 0.000 0.405 89 L N 1.903 123.177 121.223 0.084 0.000 2.333 89 L HA 0.757 5.095 4.340 -0.002 0.000 0.280 89 L C -1.263 175.647 176.870 0.066 0.000 1.004 89 L CA -0.236 54.682 54.840 0.131 0.000 0.820 89 L CB 0.952 43.149 42.059 0.230 0.000 1.247 89 L HN 0.556 nan 8.230 nan 0.000 0.416 90 I N 5.277 125.894 120.570 0.077 0.000 2.339 90 I HA 0.602 4.771 4.170 -0.002 0.000 0.290 90 I C -0.002 176.158 176.117 0.071 0.000 0.994 90 I CA -0.560 60.726 61.300 -0.023 0.000 1.191 90 I CB 1.773 39.723 38.000 -0.084 0.000 1.343 90 I HN 0.781 nan 8.210 nan 0.000 0.458 91 A N 7.009 129.804 122.820 -0.042 0.000 2.273 91 A HA 0.653 4.972 4.320 -0.002 0.000 0.320 91 A C -0.532 177.067 177.584 0.025 0.000 1.358 91 A CA -0.463 51.608 52.037 0.056 0.000 0.910 91 A CB 0.560 19.606 19.000 0.076 0.000 1.159 91 A HN 0.466 nan 8.150 nan 0.000 0.526 92 V N 3.054 123.030 119.914 0.104 0.000 2.350 92 V HA 0.701 4.820 4.120 -0.002 0.000 0.276 92 V C 0.948 177.085 176.094 0.072 0.000 1.028 92 V CA 0.821 63.165 62.300 0.073 0.000 0.860 92 V CB 0.087 31.987 31.823 0.129 0.000 0.990 92 V HN 1.883 nan 8.190 nan 0.000 0.453 93 G N 4.824 113.648 108.800 0.040 0.000 2.760 93 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.246 93 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.246 93 G C -0.832 174.096 174.900 0.046 0.000 1.359 93 G CA -0.258 44.865 45.100 0.038 0.000 0.861 93 G HN 0.747 nan 8.290 nan 0.000 0.541 94 D N -0.448 119.976 120.400 0.040 0.000 2.277 94 D HA 0.627 5.266 4.640 -0.002 0.000 0.250 94 D C 0.820 177.146 176.300 0.044 0.000 1.032 94 D CA 0.909 54.935 54.000 0.044 0.000 0.947 94 D CB 1.039 41.860 40.800 0.034 0.000 1.159 94 D HN 1.105 nan 8.370 nan 0.000 0.460 95 S N 1.246 116.975 115.700 0.047 0.000 3.405 95 S HA -0.123 4.346 4.470 -0.002 0.000 0.373 95 S C -2.373 172.252 174.600 0.043 0.000 0.939 95 S CA -0.434 57.791 58.200 0.042 0.000 1.295 95 S CB -1.349 61.869 63.200 0.029 0.000 0.919 95 S HN 0.392 nan 8.310 nan 0.000 0.535 96 P HA 0.247 nan 4.420 nan 0.000 0.262 96 P C 0.840 178.160 177.300 0.034 0.000 1.199 96 P CA 0.320 63.452 63.100 0.054 0.000 0.763 96 P CB 0.526 32.273 31.700 0.078 0.000 0.790 97 A N 4.358 127.191 122.820 0.021 0.000 2.019 97 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 97 A C 1.533 179.120 177.584 0.005 0.000 1.164 97 A CA 1.571 53.614 52.037 0.011 0.000 0.644 97 A CB -0.782 18.221 19.000 0.004 0.000 0.805 97 A HN 0.668 nan 8.150 nan 0.000 0.449 98 N N -0.437 118.263 118.700 -0.000 0.000 2.230 98 N HA 0.062 4.800 4.740 -0.002 0.000 0.202 98 N C 1.021 176.534 175.510 0.006 0.000 1.119 98 N CA 0.235 53.280 53.050 -0.008 0.000 0.851 98 N CB -0.204 38.262 38.487 -0.035 0.000 0.990 98 N HN 0.284 nan 8.380 nan 0.000 0.497 99 L N 1.447 122.684 121.223 0.023 0.000 2.017 99 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 99 L C 1.331 178.217 176.870 0.026 0.000 1.073 99 L CA 1.913 56.775 54.840 0.037 0.000 0.745 99 L CB -0.623 41.468 42.059 0.052 0.000 0.894 99 L HN -0.011 nan 8.230 nan 0.000 0.432 100 D N -0.871 119.541 120.400 0.019 0.000 2.178 100 D HA -0.226 4.412 4.640 -0.002 0.000 0.201 100 D C 1.988 178.295 176.300 0.012 0.000 0.980 100 D CA 1.039 55.048 54.000 0.014 0.000 0.842 100 D CB -0.112 40.694 40.800 0.010 0.000 0.948 100 D HN 0.519 nan 8.370 nan 0.000 0.472 101 Q N 0.817 120.622 119.800 0.008 0.000 2.050 101 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 101 Q C 2.396 178.401 176.000 0.009 0.000 0.980 101 Q CA 0.856 56.661 55.803 0.004 0.000 0.840 101 Q CB -0.261 28.475 28.738 -0.004 0.000 0.898 101 Q HN 0.328 nan 8.270 nan 0.000 0.424 102 I N 0.334 120.911 120.570 0.013 0.000 2.286 102 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 102 I C 2.392 178.528 176.117 0.031 0.000 1.115 102 I CA 0.702 62.015 61.300 0.022 0.000 1.392 102 I CB -0.130 37.888 38.000 0.030 0.000 1.065 102 I HN 0.021 nan 8.210 nan 0.000 0.418 103 V N -0.239 119.692 119.914 0.029 0.000 2.490 103 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 103 V C 2.336 178.444 176.094 0.023 0.000 1.061 103 V CA 2.013 64.329 62.300 0.028 0.000 1.064 103 V CB -0.377 31.459 31.823 0.022 0.000 0.670 103 V HN 0.361 nan 8.190 nan 0.000 0.461 104 S N -0.666 115.045 115.700 0.018 0.000 2.496 104 S HA 0.266 4.734 4.470 -0.002 0.000 0.224 104 S C 1.123 175.732 174.600 0.016 0.000 0.996 104 S CA 0.420 58.629 58.200 0.014 0.000 0.927 104 S CB -0.171 63.035 63.200 0.010 0.000 0.774 104 S HN 0.593 nan 8.310 nan 0.000 0.524 105 A N 2.161 124.993 122.820 0.020 0.000 2.466 105 A HA 0.199 4.517 4.320 -0.002 0.000 0.238 105 A C 0.513 178.115 177.584 0.031 0.000 1.074 105 A CA -0.055 51.996 52.037 0.022 0.000 0.774 105 A CB 0.116 19.130 19.000 0.023 0.000 1.015 105 A HN 0.281 nan 8.150 nan 0.000 0.498 106 K N 1.092 121.510 120.400 0.030 0.000 2.401 106 K HA 0.225 4.544 4.320 -0.002 0.000 0.278 106 K C -0.317 176.318 176.600 0.058 0.000 1.018 106 K CA 0.404 56.711 56.287 0.034 0.000 0.981 106 K CB 0.152 32.669 32.500 0.029 0.000 0.933 106 K HN 0.826 nan 8.250 nan 0.000 0.477 107 K N 2.661 123.092 120.400 0.050 0.000 2.642 107 K HA 0.379 4.698 4.320 -0.002 0.000 0.290 107 K C -3.025 173.568 176.600 -0.012 0.000 1.006 107 K CA -1.681 54.645 56.287 0.066 0.000 0.869 107 K CB 0.393 32.959 32.500 0.110 0.000 1.499 107 K HN 0.241 nan 8.250 nan 0.000 0.403 108 P HA 0.013 nan 4.420 nan 0.000 0.267 108 P C 0.067 177.313 177.300 -0.089 0.000 1.200 108 P CA -0.311 62.715 63.100 -0.123 0.000 0.772 108 P CB 0.780 32.328 31.700 -0.253 0.000 0.855 109 K N 2.591 122.955 120.400 -0.059 0.000 2.057 109 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 109 K C 1.609 178.186 176.600 -0.039 0.000 1.049 109 K CA 1.397 57.662 56.287 -0.037 0.000 0.931 109 K CB -0.949 31.535 32.500 -0.025 0.000 0.714 109 K HN 0.345 nan 8.250 nan 0.000 0.440 110 I N 0.105 120.642 120.570 -0.055 0.000 2.286 110 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 110 I C 1.625 177.714 176.117 -0.046 0.000 1.115 110 I CA 1.112 62.385 61.300 -0.045 0.000 1.392 110 I CB -0.240 37.731 38.000 -0.049 0.000 1.065 110 I HN 0.031 nan 8.210 nan 0.000 0.418 111 V N 0.440 120.299 119.914 -0.092 0.000 2.295 111 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 111 V C 2.538 178.629 176.094 -0.005 0.000 1.049 111 V CA 2.046 64.308 62.300 -0.065 0.000 1.024 111 V CB -0.915 30.811 31.823 -0.162 0.000 0.648 111 V HN 0.487 nan 8.190 nan 0.000 0.447 112 Q N 0.381 120.174 119.800 -0.011 0.000 2.135 112 Q HA -0.234 4.104 4.340 -0.002 0.000 0.204 112 Q C 2.105 178.112 176.000 0.010 0.000 0.981 112 Q CA 2.094 57.902 55.803 0.008 0.000 0.856 112 Q CB -0.284 28.456 28.738 0.003 0.000 0.902 112 Q HN 0.699 nan 8.270 nan 0.000 0.425 113 E N -0.611 119.590 120.200 0.003 0.000 2.072 113 E HA -0.164 4.184 4.350 -0.002 0.000 0.191 113 E C 2.174 178.783 176.600 0.015 0.000 0.985 113 E CA 0.891 57.294 56.400 0.006 0.000 0.801 113 E CB -0.042 29.659 29.700 0.001 0.000 0.750 113 E HN 0.301 nan 8.360 nan 0.000 0.452 114 R N 0.333 120.847 120.500 0.023 0.000 2.075 114 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 114 R C 2.479 178.808 176.300 0.048 0.000 1.126 114 R CA 0.695 56.819 56.100 0.039 0.000 0.963 114 R CB -0.297 30.038 30.300 0.057 0.000 0.858 114 R HN 0.107 nan 8.270 nan 0.000 0.435 115 L N 1.659 122.913 121.223 0.052 0.000 2.042 115 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 115 L C 1.665 178.554 176.870 0.033 0.000 1.076 115 L CA 1.880 56.755 54.840 0.058 0.000 0.749 115 L CB -0.316 41.780 42.059 0.063 0.000 0.893 115 L HN 0.126 nan 8.230 nan 0.000 0.432 116 E N -0.726 119.486 120.200 0.021 0.000 2.110 116 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 116 E C 2.101 178.698 176.600 -0.005 0.000 0.988 116 E CA 1.214 57.617 56.400 0.005 0.000 0.804 116 E CB 0.016 29.719 29.700 0.004 0.000 0.745 116 E HN 0.393 nan 8.360 nan 0.000 0.458 117 K N 0.275 120.677 120.400 0.003 0.000 2.025 117 K HA -0.119 4.199 4.320 -0.002 0.000 0.207 117 K C 2.202 178.793 176.600 -0.014 0.000 1.049 117 K CA 1.050 57.335 56.287 -0.003 0.000 0.933 117 K CB -0.441 32.064 32.500 0.008 0.000 0.714 117 K HN 0.117 nan 8.250 nan 0.000 0.438 118 V N -0.330 119.587 119.914 0.004 0.000 2.332 118 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 118 V C 1.821 177.848 176.094 -0.111 0.000 1.055 118 V CA 1.690 63.988 62.300 -0.002 0.000 1.038 118 V CB -0.436 31.433 31.823 0.078 0.000 0.651 118 V HN 0.255 nan 8.190 nan 0.000 0.450 119 I N 0.282 120.794 120.570 -0.098 0.000 2.394 119 I HA -0.033 4.135 4.170 -0.002 0.000 0.251 119 I C 2.554 178.572 176.117 -0.164 0.000 1.136 119 I CA 1.395 62.597 61.300 -0.163 0.000 1.425 119 I CB -0.350 37.609 38.000 -0.068 0.000 1.079 119 I HN 0.487 nan 8.210 nan 0.000 0.425 120 A N -0.566 122.193 122.820 -0.101 0.000 1.922 120 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 120 A C 1.539 179.073 177.584 -0.083 0.000 1.370 120 A CA 0.544 52.532 52.037 -0.080 0.000 0.627 120 A CB -0.534 18.438 19.000 -0.046 0.000 1.060 120 A HN 0.265 nan 8.150 nan 0.000 0.487 121 S N 0.319 115.985 115.700 -0.058 0.000 4.069 121 S HA 0.549 5.018 4.470 -0.002 0.000 0.192 121 S C 0.183 174.755 174.600 -0.046 0.000 1.441 121 S CA 0.370 58.544 58.200 -0.043 0.000 0.994 121 S CB 0.029 63.216 63.200 -0.021 0.000 1.456 121 S HN 1.472 nan 8.310 nan 0.000 0.458 122 A N 0.875 123.643 122.820 -0.087 0.000 2.379 122 A HA 0.069 4.387 4.320 -0.002 0.000 0.221 122 A C 0.340 177.772 177.584 -0.253 0.000 2.885 122 A CA -0.494 51.493 52.037 -0.082 0.000 1.616 122 A CB -0.412 18.578 19.000 -0.017 0.000 0.175 122 A HN 0.471 nan 8.150 nan 0.000 0.587 123 K N 0.000 120.203 120.400 -0.328 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 123 K CA 0.000 55.974 56.287 -0.521 0.000 0.838 123 K CB 0.000 32.295 32.500 -0.341 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543