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 4rub_1_T DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVGEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 2.947 122.786 119.800 0.065 0.000 2.331 2 Q HA 0.586 4.926 4.340 -0.000 0.000 0.272 2 Q C -0.997 175.072 176.000 0.116 0.000 1.062 2 Q CA -0.869 54.979 55.803 0.075 0.000 0.806 2 Q CB 2.271 31.050 28.738 0.068 0.000 1.312 2 Q HN 0.494 nan 8.270 nan 0.000 0.431 3 V N 2.652 122.621 119.914 0.092 0.000 2.409 3 V HA -0.018 4.102 4.120 -0.000 0.000 0.270 3 V C -0.060 176.115 176.094 0.135 0.000 1.019 3 V CA -0.330 62.035 62.300 0.108 0.000 1.066 3 V CB -0.322 31.534 31.823 0.056 0.000 1.021 3 V HN 0.762 nan 8.190 nan 0.000 0.476 4 W N 9.272 130.579 121.300 0.012 0.000 2.505 4 W HA 0.115 4.775 4.660 -0.000 0.000 0.332 4 W C -1.926 174.599 176.519 0.009 0.000 1.434 4 W CA -1.625 55.730 57.345 0.016 0.000 1.320 4 W CB 0.860 30.337 29.460 0.028 0.000 1.363 4 W HN 0.447 nan 8.180 nan 0.000 0.565 5 P HA -0.006 nan 4.420 nan 0.000 0.268 5 P C -1.944 175.172 177.300 -0.306 0.000 1.205 5 P CA -0.480 62.401 63.100 -0.365 0.000 0.771 5 P CB 0.957 32.406 31.700 -0.418 0.000 0.858 6 P HA 0.083 nan 4.420 nan 0.000 0.251 6 P C 1.092 178.347 177.300 -0.076 0.000 1.223 6 P CA 0.440 63.508 63.100 -0.053 0.000 0.796 6 P CB 0.256 31.947 31.700 -0.015 0.000 1.068 7 I N -3.774 116.726 120.570 -0.116 0.000 3.443 7 I HA 0.291 4.461 4.170 -0.000 0.000 0.277 7 I C 0.685 176.741 176.117 -0.102 0.000 1.169 7 I CA 0.109 61.353 61.300 -0.093 0.000 1.419 7 I CB -0.383 37.575 38.000 -0.071 0.000 1.331 7 I HN -0.288 nan 8.210 nan 0.000 0.458 8 N N 3.148 121.773 118.700 -0.126 0.000 3.040 8 N HA 0.239 4.979 4.740 -0.000 0.000 0.305 8 N C -0.580 174.879 175.510 -0.084 0.000 1.611 8 N CA -0.013 52.986 53.050 -0.085 0.000 1.049 8 N CB 0.733 39.170 38.487 -0.082 0.000 1.342 8 N HN 0.253 nan 8.380 nan 0.000 0.497 9 K N 1.215 121.556 120.400 -0.098 0.000 3.237 9 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 9 K C -0.154 176.421 176.600 -0.041 0.000 1.133 9 K CA -0.315 55.922 56.287 -0.084 0.000 0.944 9 K CB 0.874 33.258 32.500 -0.193 0.000 0.952 9 K HN 0.070 nan 8.250 nan 0.000 0.515 10 K N 1.640 122.023 120.400 -0.029 0.000 2.412 10 K HA 0.119 4.439 4.320 -0.000 0.000 0.281 10 K C 0.481 176.995 176.600 -0.143 0.000 1.027 10 K CA -0.003 56.168 56.287 -0.194 0.000 0.989 10 K CB 0.859 33.151 32.500 -0.346 0.000 0.935 10 K HN -0.043 nan 8.250 nan 0.000 0.475 11 K N 1.834 122.101 120.400 -0.221 0.000 2.267 11 K HA 0.317 4.637 4.320 -0.000 0.000 0.236 11 K C 0.062 176.430 176.600 -0.388 0.000 1.030 11 K CA -0.600 55.628 56.287 -0.099 0.000 0.930 11 K CB 0.441 33.015 32.500 0.123 0.000 1.182 11 K HN 0.443 nan 8.250 nan 0.000 0.474 12 Y N 0.657 121.093 120.300 0.226 0.000 2.629 12 Y HA 0.165 4.715 4.550 -0.000 0.000 0.282 12 Y C 0.189 176.158 175.900 0.115 0.000 0.994 12 Y CA -0.469 57.734 58.100 0.172 0.000 1.126 12 Y CB 0.310 38.892 38.460 0.203 0.000 1.187 12 Y HN 0.530 nan 8.280 nan 0.000 0.600 13 E N -0.955 119.354 120.200 0.182 0.000 3.295 13 E HA -0.231 4.119 4.350 -0.000 0.000 0.276 13 E C -0.081 176.622 176.600 0.171 0.000 1.444 13 E CA 1.154 57.627 56.400 0.122 0.000 1.960 13 E CB -0.974 28.743 29.700 0.029 0.000 1.995 13 E HN 0.317 nan 8.360 nan 0.000 0.507 14 T N 1.873 116.499 114.554 0.120 0.000 2.905 14 T HA 0.205 4.555 4.350 -0.000 0.000 0.299 14 T C 1.507 176.316 174.700 0.181 0.000 1.024 14 T CA 1.357 63.534 62.100 0.129 0.000 1.151 14 T CB -0.239 68.688 68.868 0.098 0.000 0.987 14 T HN 0.412 nan 8.240 nan 0.000 0.535 15 L N 1.886 123.202 121.223 0.156 0.000 4.982 15 L HA -0.272 4.068 4.340 -0.000 0.000 0.402 15 L C 2.028 179.017 176.870 0.198 0.000 0.863 15 L CA 1.155 56.082 54.840 0.144 0.000 1.876 15 L CB -2.164 39.958 42.059 0.105 0.000 1.554 15 L HN 0.780 nan 8.230 nan 0.000 0.603 16 S N -1.160 114.702 115.700 0.271 0.000 2.595 16 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 16 S C 1.058 175.797 174.600 0.231 0.000 0.974 16 S CA 1.031 59.400 58.200 0.282 0.000 0.942 16 S CB -0.307 63.122 63.200 0.381 0.000 0.766 16 S HN 0.598 nan 8.310 nan 0.000 0.536 17 Y N 0.717 121.092 120.300 0.125 0.000 2.467 17 Y HA 0.513 5.063 4.550 -0.000 0.000 0.250 17 Y C 0.699 176.657 175.900 0.096 0.000 1.155 17 Y CA -0.604 57.566 58.100 0.117 0.000 1.249 17 Y CB 0.359 38.862 38.460 0.072 0.000 1.146 17 Y HN 0.235 nan 8.280 nan 0.000 0.524 18 L N 0.697 122.030 121.223 0.184 0.000 2.358 18 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 18 L C -2.080 174.842 176.870 0.088 0.000 1.032 18 L CA -2.237 52.671 54.840 0.114 0.000 0.805 18 L CB 0.545 42.652 42.059 0.080 0.000 1.253 18 L HN -0.136 nan 8.230 nan 0.000 0.452 19 P HA 0.064 nan 4.420 nan 0.000 0.269 19 P C -1.278 176.046 177.300 0.040 0.000 1.209 19 P CA -0.394 62.735 63.100 0.047 0.000 0.776 19 P CB 0.221 31.942 31.700 0.035 0.000 0.876 20 D N 1.107 121.528 120.400 0.034 0.000 2.793 20 D HA -0.055 4.585 4.640 -0.000 0.000 0.230 20 D C 0.015 176.329 176.300 0.022 0.000 1.139 20 D CA 0.702 54.718 54.000 0.027 0.000 0.838 20 D CB -0.262 40.546 40.800 0.013 0.000 1.149 20 D HN 0.219 nan 8.370 nan 0.000 0.526 21 L N 2.520 123.759 121.223 0.027 0.000 2.499 21 L HA 0.076 4.416 4.340 -0.000 0.000 0.273 21 L C 1.064 177.944 176.870 0.016 0.000 1.195 21 L CA -0.422 54.426 54.840 0.013 0.000 0.882 21 L CB 0.069 42.130 42.059 0.002 0.000 1.133 21 L HN 0.405 nan 8.230 nan 0.000 0.483 22 S N 1.525 117.229 115.700 0.007 0.000 2.600 22 S HA 0.042 4.512 4.470 -0.000 0.000 0.265 22 S C 0.698 175.306 174.600 0.013 0.000 1.325 22 S CA -0.588 57.617 58.200 0.009 0.000 1.002 22 S CB 1.363 64.564 63.200 0.003 0.000 0.921 22 S HN 0.719 nan 8.310 nan 0.000 0.554 23 Q N 0.029 119.840 119.800 0.018 0.000 2.170 23 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 23 Q C 1.915 177.924 176.000 0.015 0.000 0.976 23 Q CA 1.662 57.480 55.803 0.024 0.000 0.858 23 Q CB -0.196 28.556 28.738 0.024 0.000 0.907 23 Q HN 0.837 nan 8.270 nan 0.000 0.433 24 E N 0.545 120.749 120.200 0.006 0.000 2.031 24 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 24 E C 1.810 178.403 176.600 -0.011 0.000 0.994 24 E CA 1.848 58.249 56.400 0.000 0.000 0.800 24 E CB -0.195 29.504 29.700 -0.002 0.000 0.752 24 E HN 0.436 nan 8.360 nan 0.000 0.447 25 Q N -0.152 119.636 119.800 -0.020 0.000 2.077 25 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 25 Q C 2.477 178.431 176.000 -0.077 0.000 0.989 25 Q CA 1.731 57.508 55.803 -0.045 0.000 0.853 25 Q CB -0.300 28.415 28.738 -0.038 0.000 0.907 25 Q HN 0.400 nan 8.270 nan 0.000 0.418 26 L N 0.184 121.380 121.223 -0.046 0.000 2.093 26 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 26 L C 2.221 179.075 176.870 -0.027 0.000 1.085 26 L CA 0.744 55.552 54.840 -0.053 0.000 0.755 26 L CB -0.091 41.994 42.059 0.043 0.000 0.904 26 L HN 0.243 nan 8.230 nan 0.000 0.435 27 L N -0.830 120.396 121.223 0.006 0.000 2.131 27 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 27 L C 2.476 179.356 176.870 0.017 0.000 1.092 27 L CA 1.316 56.173 54.840 0.029 0.000 0.759 27 L CB -0.100 41.974 42.059 0.026 0.000 0.903 27 L HN 0.207 nan 8.230 nan 0.000 0.435 28 S N -1.067 114.622 115.700 -0.018 0.000 2.453 28 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 28 S C 1.688 176.282 174.600 -0.010 0.000 1.005 28 S CA 0.660 58.851 58.200 -0.014 0.000 0.949 28 S CB -0.029 63.148 63.200 -0.038 0.000 0.774 28 S HN 0.385 nan 8.310 nan 0.000 0.510 29 E N 0.935 121.081 120.200 -0.090 0.000 2.016 29 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 29 E C 2.089 178.764 176.600 0.126 0.000 0.985 29 E CA 0.896 57.203 56.400 -0.154 0.000 0.802 29 E CB -0.535 28.691 29.700 -0.789 0.000 0.762 29 E HN 0.232 nan 8.360 nan 0.000 0.448 30 V N 1.715 121.744 119.914 0.191 0.000 2.469 30 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 30 V C 2.166 178.361 176.094 0.168 0.000 1.064 30 V CA 1.671 64.127 62.300 0.260 0.000 1.066 30 V CB -0.450 31.505 31.823 0.220 0.000 0.667 30 V HN 0.210 nan 8.190 nan 0.000 0.461 31 E N -0.568 119.705 120.200 0.121 0.000 2.072 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 31 E C 2.049 178.697 176.600 0.080 0.000 0.985 31 E CA 1.390 57.838 56.400 0.081 0.000 0.801 31 E CB -0.350 29.386 29.700 0.060 0.000 0.750 31 E HN 0.740 nan 8.360 nan 0.000 0.452 32 Y N 1.964 122.257 120.300 -0.013 0.000 2.128 32 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 32 Y C 2.228 178.049 175.900 -0.132 0.000 1.154 32 Y CA 1.575 59.642 58.100 -0.054 0.000 1.149 32 Y CB -0.600 37.858 38.460 -0.003 0.000 0.976 32 Y HN 0.091 nan 8.280 nan 0.000 0.505 33 L N 0.628 121.888 121.223 0.062 0.000 1.963 33 L HA -0.263 4.077 4.340 -0.000 0.000 0.220 33 L C 2.168 178.924 176.870 -0.191 0.000 1.076 33 L CA 2.147 57.052 54.840 0.108 0.000 0.772 33 L CB -1.595 40.701 42.059 0.395 0.000 0.892 33 L HN 0.406 nan 8.230 nan 0.000 0.435 34 L N -0.236 120.955 121.223 -0.053 0.000 1.989 34 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 34 L C 2.782 179.532 176.870 -0.201 0.000 1.071 34 L CA 1.780 56.573 54.840 -0.078 0.000 0.749 34 L CB -0.831 41.230 42.059 0.004 0.000 0.890 34 L HN 0.382 nan 8.230 nan 0.000 0.431 35 K N 0.692 120.954 120.400 -0.231 0.000 2.144 35 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 35 K C 1.610 177.969 176.600 -0.401 0.000 1.047 35 K CA 2.132 58.264 56.287 -0.258 0.000 0.927 35 K CB -0.442 31.911 32.500 -0.246 0.000 0.716 35 K HN 0.425 nan 8.250 nan 0.000 0.454 36 N N -1.622 116.656 118.700 -0.703 0.000 2.376 36 N HA 0.010 4.750 4.740 -0.000 0.000 0.177 36 N C 0.835 175.921 175.510 -0.706 0.000 1.024 36 N CA 0.998 53.467 53.050 -0.968 0.000 0.893 36 N CB 0.431 37.605 38.487 -2.189 0.000 0.980 36 N HN 0.405 nan 8.380 nan 0.000 0.439 37 G N -1.393 107.129 108.800 -0.463 0.000 2.154 37 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.186 37 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.186 37 G C -0.701 174.280 174.900 0.135 0.000 1.000 37 G CA -0.653 44.376 45.100 -0.119 0.000 0.664 37 G HN 0.064 nan 8.290 nan 0.000 0.513 38 W N 0.444 121.750 121.300 0.010 0.000 2.218 38 W HA 0.585 5.245 4.660 -0.000 0.000 0.326 38 W C 0.522 177.078 176.519 0.061 0.000 1.276 38 W CA -1.261 56.107 57.345 0.039 0.000 1.210 38 W CB 0.621 30.078 29.460 -0.005 0.000 1.143 38 W HN 0.039 nan 8.180 nan 0.000 0.563 39 V N 5.808 125.921 119.914 0.331 0.000 2.389 39 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 39 V C -1.769 174.417 176.094 0.154 0.000 1.049 39 V CA -1.747 60.682 62.300 0.214 0.000 0.932 39 V CB 0.463 32.400 31.823 0.189 0.000 1.011 39 V HN 0.199 nan 8.190 nan 0.000 0.475 40 P HA 0.225 nan 4.420 nan 0.000 0.271 40 P C -0.525 176.791 177.300 0.028 0.000 1.216 40 P CA -0.105 63.023 63.100 0.045 0.000 0.776 40 P CB 0.695 32.440 31.700 0.074 0.000 0.881 41 C N 4.034 123.323 119.300 -0.020 0.000 2.994 41 C HA 0.681 5.141 4.460 -0.000 0.000 0.305 41 C C -1.322 173.706 174.990 0.064 0.000 1.251 41 C CA -0.504 58.562 59.018 0.079 0.000 1.478 41 C CB 0.623 28.522 27.740 0.265 0.000 1.922 41 C HN 0.424 nan 8.230 nan 0.000 0.472 42 L N 3.649 124.980 121.223 0.179 0.000 2.334 42 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 42 L C -0.356 176.728 176.870 0.355 0.000 1.014 42 L CA 0.348 55.323 54.840 0.225 0.000 0.815 42 L CB 1.743 43.953 42.059 0.252 0.000 1.268 42 L HN 0.724 nan 8.230 nan 0.000 0.428 43 E N 3.036 123.466 120.200 0.384 0.000 2.308 43 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 43 E C -1.602 175.366 176.600 0.614 0.000 0.890 43 E CA -0.623 56.079 56.400 0.502 0.000 0.754 43 E CB 2.498 32.462 29.700 0.440 0.000 1.207 43 E HN 0.322 nan 8.360 nan 0.000 0.426 44 F N -0.223 119.841 119.950 0.190 0.000 2.620 44 F HA 0.862 5.388 4.527 -0.000 0.000 0.320 44 F C -0.931 174.604 175.800 -0.442 0.000 1.069 44 F CA -1.124 56.822 58.000 -0.090 0.000 0.953 44 F CB 1.866 40.831 39.000 -0.060 0.000 1.322 44 F HN 0.330 nan 8.300 nan 0.000 0.479 45 E N -0.386 119.364 120.200 -0.749 0.000 2.335 45 E HA 0.415 4.765 4.350 -0.000 0.000 0.280 45 E C -0.615 175.793 176.600 -0.320 0.000 0.918 45 E CA -0.122 55.728 56.400 -0.916 0.000 0.765 45 E CB 1.911 30.624 29.700 -1.646 0.000 1.218 45 E HN 0.812 nan 8.360 nan 0.000 0.425 46 T N 0.150 114.578 114.554 -0.210 0.000 3.003 46 T HA 0.324 4.674 4.350 -0.000 0.000 0.261 46 T C 0.892 175.596 174.700 0.006 0.000 1.003 46 T CA 0.241 62.336 62.100 -0.008 0.000 0.917 46 T CB 0.230 69.114 68.868 0.026 0.000 1.084 46 T HN 0.415 nan 8.240 nan 0.000 0.522 47 E N 0.155 120.292 120.200 -0.106 0.000 2.441 47 E HA 0.122 4.472 4.350 -0.000 0.000 0.212 47 E C -0.302 175.984 176.600 -0.523 0.000 0.840 47 E CA -0.178 56.079 56.400 -0.238 0.000 1.143 47 E CB 0.736 30.277 29.700 -0.264 0.000 1.153 47 E HN 0.497 nan 8.360 nan 0.000 0.539 48 H N -0.494 118.496 119.070 -0.132 0.000 2.541 48 H HA 0.202 4.758 4.556 -0.000 0.000 0.246 48 H C 0.654 175.789 175.328 -0.323 0.000 1.341 48 H CA 0.128 56.092 56.048 -0.140 0.000 1.469 48 H CB 1.278 31.064 29.762 0.040 0.000 1.472 48 H HN 0.232 nan 8.280 nan 0.000 0.503 49 G N 1.611 109.988 108.800 -0.704 0.000 2.485 49 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.221 49 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.221 49 G C 0.176 174.256 174.900 -1.367 0.000 1.115 49 G CA 0.745 44.766 45.100 -1.798 0.000 0.751 49 G HN 0.254 nan 8.290 nan 0.000 0.567 50 F N -1.308 118.553 119.950 -0.149 0.000 2.599 50 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 50 F C 0.251 176.115 175.800 0.106 0.000 1.076 50 F CA -1.718 56.246 58.000 -0.060 0.000 0.937 50 F CB 1.392 40.322 39.000 -0.116 0.000 1.282 50 F HN 0.009 nan 8.300 nan 0.000 0.460 51 V N 0.738 120.781 119.914 0.216 0.000 2.953 51 V HA 0.182 4.301 4.120 -0.000 0.000 0.304 51 V C -0.912 175.364 176.094 0.303 0.000 1.138 51 V CA -0.114 62.276 62.300 0.149 0.000 1.266 51 V CB -0.588 31.199 31.823 -0.059 0.000 0.923 51 V HN 0.813 nan 8.190 nan 0.000 0.505 52 Y N 1.256 121.604 120.300 0.081 0.000 2.715 52 Y HA 0.861 5.411 4.550 -0.000 0.000 0.331 52 Y C -0.180 175.794 175.900 0.124 0.000 1.197 52 Y CA -2.043 56.115 58.100 0.098 0.000 1.079 52 Y CB 1.718 40.218 38.460 0.067 0.000 1.298 52 Y HN 0.536 nan 8.280 nan 0.000 0.477 53 R N 0.945 121.585 120.500 0.233 0.000 2.754 53 R HA 0.158 4.498 4.340 -0.000 0.000 0.255 53 R C 0.091 176.492 176.300 0.168 0.000 1.723 53 R CA -0.318 55.866 56.100 0.140 0.000 1.596 53 R CB 1.229 31.603 30.300 0.124 0.000 1.424 53 R HN 0.848 nan 8.270 nan 0.000 0.662 54 E N 1.185 121.504 120.200 0.198 0.000 2.065 54 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 54 E C 0.590 177.253 176.600 0.106 0.000 0.960 54 E CA 1.071 57.589 56.400 0.197 0.000 0.824 54 E CB 0.392 30.292 29.700 0.332 0.000 0.793 54 E HN 0.408 nan 8.360 nan 0.000 0.459 55 N N 0.377 119.134 118.700 0.095 0.000 2.396 55 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 55 N C 0.145 175.556 175.510 -0.166 0.000 1.028 55 N CA 0.612 53.657 53.050 -0.008 0.000 0.893 55 N CB 0.141 38.633 38.487 0.009 0.000 0.967 55 N HN 0.015 nan 8.380 nan 0.000 0.440 56 N N -1.169 117.405 118.700 -0.211 0.000 3.127 56 N HA 0.214 4.954 4.740 -0.000 0.000 0.239 56 N C -1.494 173.930 175.510 -0.144 0.000 1.407 56 N CA -0.573 52.258 53.050 -0.364 0.000 0.891 56 N CB 1.108 38.970 38.487 -1.040 0.000 1.447 56 N HN -0.258 nan 8.380 nan 0.000 0.507 57 K N -0.041 120.277 120.400 -0.137 0.000 2.536 57 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 57 K C -0.183 176.358 176.600 -0.097 0.000 1.063 57 K CA -0.301 55.940 56.287 -0.078 0.000 1.063 57 K CB 0.573 33.042 32.500 -0.051 0.000 0.843 57 K HN 0.602 nan 8.250 nan 0.000 0.521 58 S N 1.279 116.913 115.700 -0.110 0.000 2.587 58 S HA 0.213 4.683 4.470 -0.000 0.000 0.260 58 S C -2.449 172.104 174.600 -0.080 0.000 1.353 58 S CA -1.045 57.106 58.200 -0.083 0.000 0.995 58 S CB 0.090 63.238 63.200 -0.087 0.000 0.912 58 S HN -0.133 nan 8.310 nan 0.000 0.568 59 P HA 0.291 nan 4.420 nan 0.000 0.267 59 P C 1.016 178.279 177.300 -0.062 0.000 1.205 59 P CA 1.136 64.196 63.100 -0.066 0.000 0.765 59 P CB 0.144 31.825 31.700 -0.032 0.000 0.828 60 G N 1.559 110.298 108.800 -0.102 0.000 2.179 60 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 60 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 60 G C -0.204 174.622 174.900 -0.123 0.000 0.977 60 G CA -0.180 44.889 45.100 -0.052 0.000 0.641 60 G HN 0.570 nan 8.290 nan 0.000 0.533 61 Y N 0.763 120.850 120.300 -0.354 0.000 2.350 61 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 61 Y C -0.382 175.184 175.900 -0.558 0.000 1.006 61 Y CA -0.973 56.943 58.100 -0.307 0.000 1.166 61 Y CB 0.593 38.926 38.460 -0.213 0.000 1.168 61 Y HN 0.151 nan 8.280 nan 0.000 0.502 62 Y N 3.627 123.537 120.300 -0.649 0.000 2.470 62 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 62 Y C -0.475 174.975 175.900 -0.750 0.000 1.021 62 Y CA -1.365 56.465 58.100 -0.451 0.000 1.025 62 Y CB 1.480 39.767 38.460 -0.288 0.000 1.266 62 Y HN 0.534 nan 8.280 nan 0.000 0.448 63 D N 0.810 120.920 120.400 -0.483 0.000 2.294 63 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 63 D C 0.871 176.743 176.300 -0.713 0.000 1.058 63 D CA 0.921 54.490 54.000 -0.717 0.000 0.950 63 D CB 1.787 41.959 40.800 -1.047 0.000 1.158 63 D HN 0.897 nan 8.370 nan 0.000 0.453 64 G N 1.168 109.675 108.800 -0.488 0.000 2.141 64 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.231 64 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.231 64 G C 1.081 175.961 174.900 -0.033 0.000 0.984 64 G CA 0.266 45.319 45.100 -0.079 0.000 0.660 64 G HN 0.469 nan 8.290 nan 0.000 0.525 65 R N -1.142 119.251 120.500 -0.179 0.000 2.075 65 R HA 0.251 4.591 4.340 -0.000 0.000 0.220 65 R C 0.799 176.947 176.300 -0.254 0.000 1.118 65 R CA 0.535 56.450 56.100 -0.308 0.000 0.986 65 R CB -0.074 29.953 30.300 -0.455 0.000 0.884 65 R HN 0.362 nan 8.270 nan 0.000 0.439 66 Y N -0.248 120.033 120.300 -0.032 0.000 2.511 66 Y HA -0.034 4.516 4.550 -0.000 0.000 0.332 66 Y C 0.225 176.271 175.900 0.244 0.000 1.177 66 Y CA -0.250 57.876 58.100 0.045 0.000 1.422 66 Y CB 0.264 38.736 38.460 0.020 0.000 1.271 66 Y HN 0.006 nan 8.280 nan 0.000 0.550 67 W N 0.308 121.680 121.300 0.120 0.000 2.958 67 W HA 0.476 5.136 4.660 -0.000 0.000 0.339 67 W C -0.590 175.879 176.519 -0.083 0.000 1.174 67 W CA -1.243 56.092 57.345 -0.017 0.000 1.064 67 W CB 0.898 30.342 29.460 -0.027 0.000 1.471 67 W HN 0.158 nan 8.180 nan 0.000 0.599 68 T N 2.309 116.768 114.554 -0.157 0.000 2.845 68 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 68 T C 0.012 174.711 174.700 -0.002 0.000 0.980 68 T CA -0.535 61.410 62.100 -0.260 0.000 1.071 68 T CB 0.578 69.034 68.868 -0.688 0.000 0.941 68 T HN 0.260 nan 8.240 nan 0.000 0.487 69 M N 4.183 123.862 119.600 0.131 0.000 2.238 69 M HA 0.157 4.637 4.480 -0.000 0.000 0.350 69 M C -0.419 176.140 176.300 0.432 0.000 1.321 69 M CA -0.252 55.204 55.300 0.261 0.000 1.097 69 M CB 0.438 33.133 32.600 0.158 0.000 1.713 69 M HN 0.685 nan 8.290 nan 0.000 0.455 70 W N 8.993 130.493 121.300 0.333 0.000 2.357 70 W HA 0.243 4.903 4.660 -0.000 0.000 0.317 70 W C -0.259 176.342 176.519 0.137 0.000 1.101 70 W CA -0.323 57.174 57.345 0.254 0.000 1.380 70 W CB 0.328 29.869 29.460 0.135 0.000 1.266 70 W HN 0.903 nan 8.180 nan 0.000 0.419 71 K N 1.181 121.299 120.400 -0.470 0.000 1.979 71 K HA -0.331 3.989 4.320 -0.000 0.000 0.143 71 K C -0.843 175.708 176.600 -0.081 0.000 1.185 71 K CA 1.141 57.223 56.287 -0.343 0.000 0.336 71 K CB -1.451 30.826 32.500 -0.372 0.000 0.680 71 K HN 0.390 nan 8.250 nan 0.000 0.783 72 L N 1.285 122.497 121.223 -0.019 0.000 2.327 72 L HA 0.484 4.824 4.340 -0.000 0.000 0.258 72 L C -2.426 174.449 176.870 0.009 0.000 1.024 72 L CA -1.951 52.904 54.840 0.025 0.000 0.825 72 L CB 1.561 43.652 42.059 0.053 0.000 1.386 72 L HN 0.370 nan 8.230 nan 0.000 0.417 73 P HA 0.121 nan 4.420 nan 0.000 0.267 73 P C -0.640 176.461 177.300 -0.332 0.000 1.209 73 P CA -0.160 62.809 63.100 -0.218 0.000 0.763 73 P CB 0.159 31.629 31.700 -0.384 0.000 0.816 74 M N 2.063 121.592 119.600 -0.119 0.000 3.237 74 M HA 0.279 4.759 4.480 -0.000 0.000 0.266 74 M C -0.909 175.393 176.300 0.002 0.000 1.456 74 M CA -0.146 55.148 55.300 -0.011 0.000 1.593 74 M CB -1.085 31.552 32.600 0.062 0.000 1.129 74 M HN -0.082 nan 8.290 nan 0.000 0.547 75 F N 1.623 121.634 119.950 0.101 0.000 2.586 75 F HA 0.349 4.876 4.527 -0.000 0.000 0.335 75 F C 1.826 177.670 175.800 0.072 0.000 1.210 75 F CA 1.710 59.763 58.000 0.088 0.000 1.359 75 F CB -0.050 38.986 39.000 0.060 0.000 1.142 75 F HN 0.851 nan 8.300 nan 0.000 0.606 76 G N -0.241 108.723 108.800 0.272 0.000 2.366 76 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 76 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 76 G C 0.599 175.568 174.900 0.116 0.000 0.986 76 G CA 0.368 45.564 45.100 0.159 0.000 0.632 76 G HN 1.059 nan 8.290 nan 0.000 0.555 77 C N 1.374 120.742 119.300 0.115 0.000 2.679 77 C HA 0.645 5.105 4.460 -0.000 0.000 0.417 77 C C 1.807 176.841 174.990 0.074 0.000 1.302 77 C CA 1.425 60.495 59.018 0.087 0.000 1.973 77 C CB 0.632 28.424 27.740 0.086 0.000 2.715 77 C HN 0.989 nan 8.230 nan 0.000 0.628 78 T N -0.238 114.352 114.554 0.059 0.000 3.253 78 T HA 0.180 4.530 4.350 -0.000 0.000 0.299 78 T C -0.548 174.177 174.700 0.042 0.000 0.927 78 T CA -0.018 62.110 62.100 0.047 0.000 0.926 78 T CB -0.362 68.527 68.868 0.036 0.000 1.183 78 T HN 0.762 nan 8.240 nan 0.000 0.557 79 D N 1.669 122.098 120.400 0.048 0.000 2.428 79 D HA 0.674 5.314 4.640 -0.000 0.000 0.221 79 D C 1.452 177.783 176.300 0.053 0.000 1.123 79 D CA -0.099 53.928 54.000 0.045 0.000 0.869 79 D CB 1.029 41.854 40.800 0.041 0.000 1.032 79 D HN 0.179 nan 8.370 nan 0.000 0.506 80 A N 2.818 125.669 122.820 0.051 0.000 1.927 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 80 A C 2.089 179.711 177.584 0.062 0.000 1.185 80 A CA 2.416 54.491 52.037 0.064 0.000 0.639 80 A CB -1.021 18.015 19.000 0.060 0.000 0.820 80 A HN 0.646 nan 8.150 nan 0.000 0.451 81 T N -0.609 113.974 114.554 0.049 0.000 2.788 81 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 81 T C 1.992 176.719 174.700 0.044 0.000 1.044 81 T CA 1.494 63.620 62.100 0.043 0.000 1.139 81 T CB -0.514 68.374 68.868 0.033 0.000 0.867 81 T HN 0.744 nan 8.240 nan 0.000 0.454 82 Q N 1.731 121.560 119.800 0.049 0.000 2.084 82 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 82 Q C 2.500 178.537 176.000 0.061 0.000 0.978 82 Q CA 2.105 57.940 55.803 0.053 0.000 0.844 82 Q CB -0.649 28.122 28.738 0.055 0.000 0.898 82 Q HN 0.557 nan 8.270 nan 0.000 0.426 83 V N 0.003 119.958 119.914 0.069 0.000 2.427 83 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 83 V C 2.330 178.457 176.094 0.054 0.000 1.051 83 V CA 1.532 63.876 62.300 0.074 0.000 1.048 83 V CB -0.610 31.265 31.823 0.086 0.000 0.666 83 V HN 0.445 nan 8.190 nan 0.000 0.456 84 L N 0.243 121.499 121.223 0.055 0.000 2.046 84 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 84 L C 2.843 179.716 176.870 0.005 0.000 1.077 84 L CA 1.891 56.755 54.840 0.040 0.000 0.747 84 L CB -0.753 41.336 42.059 0.049 0.000 0.896 84 L HN 0.483 nan 8.230 nan 0.000 0.432 85 A N -0.325 122.502 122.820 0.012 0.000 1.884 85 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 85 A C 2.084 179.651 177.584 -0.028 0.000 1.197 85 A CA 2.051 54.088 52.037 0.000 0.000 0.637 85 A CB -0.672 18.342 19.000 0.024 0.000 0.827 85 A HN 0.475 nan 8.150 nan 0.000 0.450 86 E N -0.257 119.941 120.200 -0.003 0.000 2.097 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 86 E C 2.229 178.685 176.600 -0.240 0.000 1.000 86 E CA 1.473 57.854 56.400 -0.032 0.000 0.804 86 E CB -0.797 28.946 29.700 0.071 0.000 0.740 86 E HN 0.427 nan 8.360 nan 0.000 0.454 87 V N 0.824 120.628 119.914 -0.184 0.000 2.332 87 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 87 V C 2.433 178.336 176.094 -0.317 0.000 1.055 87 V CA 2.079 64.228 62.300 -0.251 0.000 1.038 87 V CB -1.225 30.533 31.823 -0.107 0.000 0.651 87 V HN 0.344 nan 8.190 nan 0.000 0.450 88 G N -0.014 108.666 108.800 -0.201 0.000 2.421 88 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 88 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 88 G C 1.480 176.236 174.900 -0.240 0.000 1.171 88 G CA 1.091 46.080 45.100 -0.186 0.000 0.775 88 G HN 0.581 nan 8.290 nan 0.000 0.543 89 E N 1.061 121.134 120.200 -0.213 0.000 2.118 89 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 89 E C 2.472 178.848 176.600 -0.374 0.000 0.992 89 E CA 1.784 58.076 56.400 -0.179 0.000 0.804 89 E CB -0.506 29.174 29.700 -0.033 0.000 0.741 89 E HN 0.327 nan 8.360 nan 0.000 0.458 90 A N 0.953 123.327 122.820 -0.744 0.000 1.975 90 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 90 A C 1.919 179.107 177.584 -0.661 0.000 1.170 90 A CA 1.138 52.527 52.037 -1.080 0.000 0.656 90 A CB -0.412 17.506 19.000 -1.804 0.000 0.821 90 A HN 0.353 nan 8.150 nan 0.000 0.449 91 K N 0.576 120.593 120.400 -0.637 0.000 2.211 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 91 K C 0.926 177.301 176.600 -0.374 0.000 1.050 91 K CA 0.823 56.708 56.287 -0.670 0.000 0.945 91 K CB -0.371 31.533 32.500 -0.994 0.000 0.732 91 K HN 0.325 nan 8.250 nan 0.000 0.451 92 K N 1.169 121.377 120.400 -0.321 0.000 2.379 92 K HA 0.121 4.441 4.320 -0.000 0.000 0.284 92 K C 0.273 176.724 176.600 -0.249 0.000 1.044 92 K CA 0.967 57.126 56.287 -0.214 0.000 0.974 92 K CB 0.827 33.233 32.500 -0.157 0.000 0.962 92 K HN 0.265 nan 8.250 nan 0.000 0.474 93 A N 4.492 127.151 122.820 -0.269 0.000 1.871 93 A HA -0.227 4.093 4.320 -0.000 0.000 0.212 93 A C -0.507 176.667 177.584 -0.683 0.000 0.611 93 A CA 0.674 52.425 52.037 -0.476 0.000 1.256 93 A CB -1.751 17.003 19.000 -0.410 0.000 1.392 93 A HN 0.706 nan 8.150 nan 0.000 0.705 94 Y N -0.264 119.934 120.300 -0.170 0.000 2.470 94 Y HA 0.431 4.981 4.550 -0.000 0.000 0.352 94 Y C -2.094 173.737 175.900 -0.116 0.000 0.967 94 Y CA -1.238 56.800 58.100 -0.103 0.000 1.121 94 Y CB 0.778 39.194 38.460 -0.074 0.000 1.149 94 Y HN 0.240 nan 8.280 nan 0.000 0.641 95 P HA -0.185 nan 4.420 nan 0.000 0.219 95 P C 0.759 178.139 177.300 0.133 0.000 1.146 95 P CA 1.513 64.632 63.100 0.032 0.000 0.808 95 P CB 0.342 32.041 31.700 -0.001 0.000 0.779 96 Q N -1.505 118.356 119.800 0.102 0.000 2.319 96 Q HA 0.363 4.703 4.340 -0.000 0.000 0.202 96 Q C 0.733 176.734 176.000 0.001 0.000 0.896 96 Q CA -0.241 55.581 55.803 0.030 0.000 0.942 96 Q CB -0.886 27.870 28.738 0.029 0.000 1.083 96 Q HN 0.051 nan 8.270 nan 0.000 0.510 97 A N 0.347 123.247 122.820 0.134 0.000 2.313 97 A HA 0.401 4.721 4.320 -0.000 0.000 0.261 97 A C -0.746 176.905 177.584 0.112 0.000 1.090 97 A CA -0.421 51.707 52.037 0.151 0.000 0.807 97 A CB 0.351 19.506 19.000 0.259 0.000 1.055 97 A HN 0.427 nan 8.150 nan 0.000 0.492 98 W N 1.024 122.278 121.300 -0.077 0.000 2.429 98 W HA 0.538 5.198 4.660 -0.000 0.000 0.314 98 W C -0.921 175.631 176.519 0.055 0.000 1.062 98 W CA -0.139 57.169 57.345 -0.062 0.000 1.211 98 W CB 1.394 30.754 29.460 -0.167 0.000 1.305 98 W HN 0.410 nan 8.180 nan 0.000 0.476 99 I N 4.212 125.049 120.570 0.445 0.000 2.569 99 I HA 0.533 4.703 4.170 -0.000 0.000 0.296 99 I C 0.154 176.487 176.117 0.360 0.000 1.028 99 I CA -1.040 60.462 61.300 0.338 0.000 1.082 99 I CB 2.402 40.464 38.000 0.103 0.000 1.264 99 I HN 0.237 nan 8.210 nan 0.000 0.429 100 R N 6.291 126.993 120.500 0.337 0.000 2.808 100 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 100 R C -2.048 174.225 176.300 -0.046 0.000 0.995 100 R CA -0.634 55.548 56.100 0.138 0.000 0.917 100 R CB 2.435 32.875 30.300 0.234 0.000 1.217 100 R HN 0.644 nan 8.270 nan 0.000 0.471 101 I N 5.144 125.516 120.570 -0.330 0.000 2.433 101 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 101 I C 0.149 175.953 176.117 -0.523 0.000 1.001 101 I CA -1.041 59.995 61.300 -0.439 0.000 1.119 101 I CB 1.869 39.450 38.000 -0.699 0.000 1.289 101 I HN 0.591 nan 8.210 nan 0.000 0.438 102 I N 1.847 122.199 120.570 -0.363 0.000 3.002 102 I HA 0.920 5.090 4.170 -0.000 0.000 0.310 102 I C -0.467 175.393 176.117 -0.429 0.000 1.087 102 I CA -0.777 60.278 61.300 -0.409 0.000 1.017 102 I CB 2.479 40.192 38.000 -0.479 0.000 1.226 102 I HN 0.554 nan 8.210 nan 0.000 0.443 103 G N 3.356 111.871 108.800 -0.475 0.000 2.702 103 G HA2 0.633 4.593 3.960 -0.000 0.000 0.295 103 G HA3 0.633 4.593 3.960 -0.000 0.000 0.295 103 G C -1.484 173.099 174.900 -0.528 0.000 1.446 103 G CA -0.337 44.556 45.100 -0.345 0.000 0.983 103 G HN 0.401 nan 8.290 nan 0.000 0.520 104 F N 1.606 121.526 119.950 -0.051 0.000 2.420 104 F HA 0.281 4.808 4.527 -0.000 0.000 0.352 104 F C 0.527 176.302 175.800 -0.042 0.000 1.108 104 F CA -1.103 56.854 58.000 -0.071 0.000 1.162 104 F CB 1.929 40.926 39.000 -0.005 0.000 1.118 104 F HN 0.345 nan 8.300 nan 0.000 0.510 105 D N 2.994 123.439 120.400 0.076 0.000 2.524 105 D HA 0.044 4.684 4.640 -0.000 0.000 0.222 105 D C 1.029 177.428 176.300 0.165 0.000 1.142 105 D CA -0.334 53.732 54.000 0.110 0.000 0.973 105 D CB -0.251 40.542 40.800 -0.012 0.000 1.025 105 D HN 0.565 nan 8.370 nan 0.000 0.519 106 N N 1.620 120.442 118.700 0.202 0.000 2.417 106 N HA -0.213 4.527 4.740 -0.000 0.000 0.187 106 N C 1.119 176.688 175.510 0.099 0.000 1.027 106 N CA 1.170 54.305 53.050 0.142 0.000 0.891 106 N CB -0.015 38.567 38.487 0.159 0.000 0.956 106 N HN 0.207 nan 8.380 nan 0.000 0.442 107 V N -0.351 119.625 119.914 0.104 0.000 2.535 107 V HA 0.031 4.151 4.120 -0.000 0.000 0.246 107 V C 2.359 178.489 176.094 0.061 0.000 1.045 107 V CA 1.368 63.715 62.300 0.078 0.000 1.058 107 V CB -0.442 31.431 31.823 0.084 0.000 0.689 107 V HN 0.307 nan 8.190 nan 0.000 0.461 108 R N -0.937 119.601 120.500 0.064 0.000 2.265 108 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 108 R C 0.320 176.643 176.300 0.037 0.000 0.931 108 R CA -0.041 56.086 56.100 0.045 0.000 1.032 108 R CB 0.203 30.527 30.300 0.040 0.000 0.980 108 R HN 0.439 nan 8.270 nan 0.000 0.497 109 Q N 0.645 120.476 119.800 0.052 0.000 2.459 109 Q HA -0.130 4.210 4.340 -0.000 0.000 0.322 109 Q C -1.062 174.970 176.000 0.053 0.000 1.427 109 Q CA 0.696 56.535 55.803 0.060 0.000 0.861 109 Q CB -1.175 27.587 28.738 0.040 0.000 1.137 109 Q HN 0.259 nan 8.270 nan 0.000 0.394 110 V N -2.560 117.372 119.914 0.030 0.000 2.962 110 V HA 0.541 4.661 4.120 -0.000 0.000 0.313 110 V C -0.307 175.753 176.094 -0.057 0.000 1.099 110 V CA -1.041 61.248 62.300 -0.018 0.000 0.971 110 V CB 2.216 34.003 31.823 -0.061 0.000 1.028 110 V HN 0.266 nan 8.190 nan 0.000 0.430 111 Q N 1.730 121.471 119.800 -0.100 0.000 2.323 111 Q HA 0.298 4.638 4.340 -0.000 0.000 0.257 111 Q C 0.382 176.167 176.000 -0.357 0.000 1.022 111 Q CA -0.326 55.323 55.803 -0.256 0.000 0.919 111 Q CB 1.313 29.891 28.738 -0.267 0.000 1.220 111 Q HN 0.933 nan 8.270 nan 0.000 0.427 112 C N 3.381 122.322 119.300 -0.599 0.000 2.481 112 C HA 0.226 4.686 4.460 -0.000 0.000 0.275 112 C C 0.902 175.516 174.990 -0.627 0.000 1.419 112 C CA 0.183 58.678 59.018 -0.870 0.000 1.773 112 C CB -0.609 25.959 27.740 -1.953 0.000 1.862 112 C HN 0.759 nan 8.230 nan 0.000 0.530 113 I N -1.352 118.974 120.570 -0.407 0.000 3.066 113 I HA 0.524 4.694 4.170 -0.000 0.000 0.307 113 I C -1.381 174.671 176.117 -0.109 0.000 1.366 113 I CA 0.086 61.328 61.300 -0.096 0.000 0.972 113 I CB 1.968 40.080 38.000 0.187 0.000 1.307 113 I HN -0.079 nan 8.210 nan 0.000 0.470 114 S N 4.408 120.108 115.700 0.000 0.000 2.602 114 S HA 0.653 5.123 4.470 -0.000 0.000 0.301 114 S C -1.865 172.769 174.600 0.055 0.000 1.091 114 S CA -0.540 57.575 58.200 -0.141 0.000 0.895 114 S CB 0.597 63.689 63.200 -0.179 0.000 1.090 114 S HN 0.871 nan 8.310 nan 0.000 0.449 115 F N 2.495 122.454 119.950 0.016 0.000 2.650 115 F HA 0.627 5.154 4.527 -0.000 0.000 0.310 115 F C -0.969 174.876 175.800 0.075 0.000 1.112 115 F CA -1.245 56.786 58.000 0.053 0.000 0.986 115 F CB 0.715 39.752 39.000 0.062 0.000 1.285 115 F HN 0.543 nan 8.300 nan 0.000 0.440 116 I N 3.013 123.719 120.570 0.228 0.000 2.496 116 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 116 I C 0.843 177.095 176.117 0.225 0.000 1.080 116 I CA -0.003 61.399 61.300 0.170 0.000 1.404 116 I CB 1.680 39.759 38.000 0.131 0.000 1.403 116 I HN 0.983 nan 8.210 nan 0.000 0.539 117 A N 7.214 130.144 122.820 0.184 0.000 2.195 117 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 117 A C -0.006 177.723 177.584 0.241 0.000 1.165 117 A CA 0.410 52.575 52.037 0.214 0.000 0.806 117 A CB 0.085 19.164 19.000 0.132 0.000 0.847 117 A HN 0.752 nan 8.150 nan 0.000 0.482 118 Y N -0.191 120.126 120.300 0.030 0.000 2.294 118 Y HA 0.382 4.931 4.550 -0.000 0.000 0.316 118 Y C -1.447 174.402 175.900 -0.086 0.000 1.265 118 Y CA -1.179 56.902 58.100 -0.033 0.000 1.149 118 Y CB 0.517 38.946 38.460 -0.051 0.000 1.293 118 Y HN 0.080 nan 8.280 nan 0.000 0.416 119 K N 7.466 127.472 120.400 -0.656 0.000 2.118 119 K HA 0.605 4.925 4.320 -0.000 0.000 0.254 119 K C -2.783 173.169 176.600 -1.081 0.000 0.961 119 K CA -1.925 53.925 56.287 -0.729 0.000 0.876 119 K CB 1.699 33.910 32.500 -0.482 0.000 1.077 119 K HN 0.332 nan 8.250 nan 0.000 0.440 120 P HA 0.060 nan 4.420 nan 0.000 0.282 120 P C -0.727 176.356 177.300 -0.362 0.000 1.287 120 P CA -0.468 62.258 63.100 -0.622 0.000 0.792 120 P CB 0.479 31.836 31.700 -0.572 0.000 1.163 121 E N -0.331 119.742 120.200 -0.212 0.000 2.585 121 E HA 0.179 4.529 4.350 -0.000 0.000 0.252 121 E C 0.664 177.195 176.600 -0.114 0.000 0.981 121 E CA 0.953 57.273 56.400 -0.133 0.000 0.943 121 E CB -0.693 28.954 29.700 -0.088 0.000 0.923 121 E HN 0.805 nan 8.360 nan 0.000 0.486 122 G N 3.445 112.152 108.800 -0.155 0.000 2.303 122 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 122 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 122 G C -0.838 173.723 174.900 -0.564 0.000 1.106 122 G CA -0.011 44.920 45.100 -0.281 0.000 0.900 122 G HN 0.496 nan 8.290 nan 0.000 0.495 123 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 123 Y CB 0.000 38.606 38.460 0.243 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758