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 1y52_1_X DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.044 0.000 0.988 3 K CA 0.000 56.309 56.287 0.038 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 c N 2.138 120.765 118.600 0.045 0.000 3.188 4 c HA 0.554 5.124 4.570 0.001 0.000 0.230 4 c C -0.197 173.912 174.090 0.032 0.000 1.239 4 c CA -0.371 55.992 56.329 0.058 0.000 1.494 4 c CB -0.388 42.156 42.510 0.056 0.000 1.798 4 c HN 0.628 nan 8.230 nan 0.000 0.458 5 S N 1.244 116.960 115.700 0.027 0.000 2.584 5 S HA 0.421 4.891 4.470 0.001 0.000 0.273 5 S C 0.908 175.503 174.600 -0.008 0.000 1.311 5 S CA -0.412 57.779 58.200 -0.014 0.000 1.034 5 S CB 0.680 63.869 63.200 -0.019 0.000 0.939 5 S HN 0.608 nan 8.310 nan 0.000 0.513 6 L N 3.296 124.420 121.223 -0.166 0.000 2.418 6 L HA 0.163 4.503 4.340 0.001 0.000 0.218 6 L C 1.331 178.165 176.870 -0.061 0.000 1.125 6 L CA 0.897 55.572 54.840 -0.274 0.000 0.835 6 L CB -0.995 40.545 42.059 -0.865 0.000 0.953 6 L HN 0.606 nan 8.230 nan 0.000 0.454 7 T N 0.704 115.193 114.554 -0.107 0.000 2.905 7 T HA 0.424 4.774 4.350 0.001 0.000 0.299 7 T C 0.602 175.273 174.700 -0.049 0.000 1.024 7 T CA 0.897 62.950 62.100 -0.078 0.000 1.151 7 T CB 0.067 68.891 68.868 -0.073 0.000 0.987 7 T HN 0.584 nan 8.240 nan 0.000 0.535 8 G N 2.676 111.431 108.800 -0.076 0.000 2.315 8 G HA2 0.135 4.095 3.960 0.001 0.000 0.296 8 G HA3 0.135 4.095 3.960 0.001 0.000 0.296 8 G C -1.706 173.065 174.900 -0.214 0.000 1.289 8 G CA -1.090 43.888 45.100 -0.204 0.000 0.996 8 G HN 0.652 nan 8.290 nan 0.000 0.487 9 K N -0.748 119.432 120.400 -0.367 0.000 2.164 9 K HA 0.660 4.981 4.320 0.001 0.000 0.258 9 K C -1.404 174.937 176.600 -0.433 0.000 0.951 9 K CA -0.444 55.698 56.287 -0.242 0.000 0.844 9 K CB 2.026 34.430 32.500 -0.161 0.000 1.099 9 K HN 0.481 nan 8.250 nan 0.000 0.435 10 W N 0.351 121.612 121.300 -0.065 0.000 3.032 10 W HA 0.482 5.143 4.660 0.000 0.000 0.335 10 W C -0.129 176.439 176.519 0.082 0.000 1.154 10 W CA -0.431 56.930 57.345 0.027 0.000 1.204 10 W CB 1.673 31.147 29.460 0.024 0.000 1.416 10 W HN 0.654 nan 8.180 nan 0.000 0.521 11 T N 1.169 115.931 114.554 0.347 0.000 2.908 11 T HA 0.633 4.984 4.350 0.001 0.000 0.290 11 T C -0.293 174.481 174.700 0.123 0.000 1.034 11 T CA -0.820 61.391 62.100 0.185 0.000 1.010 11 T CB 0.848 69.762 68.868 0.076 0.000 1.068 11 T HN 0.450 nan 8.240 nan 0.000 0.481 12 N N 0.255 118.878 118.700 -0.129 0.000 2.592 12 N HA 0.252 4.992 4.740 0.001 0.000 0.292 12 N C 0.887 176.311 175.510 -0.144 0.000 1.260 12 N CA -0.720 52.105 53.050 -0.376 0.000 0.910 12 N CB 0.548 38.391 38.487 -1.073 0.000 1.257 12 N HN 0.544 nan 8.380 nan 0.000 0.569 13 N N -0.158 118.474 118.700 -0.112 0.000 2.453 13 N HA -0.113 4.627 4.740 0.001 0.000 0.183 13 N C 0.831 176.333 175.510 -0.013 0.000 1.041 13 N CA 0.833 53.876 53.050 -0.012 0.000 0.900 13 N CB -0.204 38.317 38.487 0.057 0.000 0.961 13 N HN 0.580 nan 8.380 nan 0.000 0.443 14 L N -0.839 120.361 121.223 -0.038 0.000 2.567 14 L HA 0.257 4.598 4.340 0.001 0.000 0.225 14 L C 1.409 178.276 176.870 -0.006 0.000 1.119 14 L CA 0.480 55.312 54.840 -0.012 0.000 0.871 14 L CB -0.155 41.904 42.059 -0.001 0.000 1.036 14 L HN 0.360 nan 8.230 nan 0.000 0.459 15 G N -0.491 108.300 108.800 -0.016 0.000 2.175 15 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 15 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 15 G C 0.304 175.199 174.900 -0.008 0.000 0.982 15 G CA 0.176 45.272 45.100 -0.008 0.000 0.641 15 G HN 0.287 nan 8.290 nan 0.000 0.527 16 S N -0.116 115.580 115.700 -0.008 0.000 2.579 16 S HA 0.608 5.078 4.470 0.001 0.000 0.275 16 S C 0.443 174.992 174.600 -0.085 0.000 1.345 16 S CA 0.221 58.411 58.200 -0.016 0.000 1.031 16 S CB 1.165 64.413 63.200 0.079 0.000 0.892 16 S HN 0.421 nan 8.310 nan 0.000 0.529 17 I N 2.421 122.903 120.570 -0.147 0.000 2.465 17 I HA 0.492 4.663 4.170 0.001 0.000 0.291 17 I C -0.298 175.660 176.117 -0.265 0.000 1.014 17 I CA -0.295 60.935 61.300 -0.117 0.000 1.093 17 I CB 1.665 39.635 38.000 -0.051 0.000 1.267 17 I HN 0.526 nan 8.210 nan 0.000 0.431 18 M N 5.270 124.775 119.600 -0.159 0.000 2.393 18 M HA 0.550 5.030 4.480 0.001 0.000 0.299 18 M C -1.590 174.689 176.300 -0.035 0.000 1.103 18 M CA -0.045 55.133 55.300 -0.202 0.000 0.910 18 M CB 2.272 34.690 32.600 -0.303 0.000 1.659 18 M HN 0.474 nan 8.290 nan 0.000 0.445 19 T N 5.567 120.089 114.554 -0.055 0.000 2.792 19 T HA 0.615 4.965 4.350 0.001 0.000 0.280 19 T C -0.651 174.008 174.700 -0.068 0.000 0.990 19 T CA -0.409 61.672 62.100 -0.031 0.000 0.960 19 T CB 0.889 69.737 68.868 -0.033 0.000 0.939 19 T HN 0.580 nan 8.240 nan 0.000 0.439 20 I N 3.437 123.966 120.570 -0.069 0.000 2.378 20 I HA 0.447 4.617 4.170 0.001 0.000 0.291 20 I C 0.846 176.912 176.117 -0.085 0.000 0.992 20 I CA -0.855 60.360 61.300 -0.142 0.000 1.154 20 I CB 1.546 39.324 38.000 -0.370 0.000 1.315 20 I HN 0.426 nan 8.210 nan 0.000 0.448 21 R N 3.511 123.989 120.500 -0.036 0.000 2.562 21 R HA 0.658 4.998 4.340 0.001 0.000 0.217 21 R C 0.107 176.401 176.300 -0.011 0.000 1.234 21 R CA -0.841 55.249 56.100 -0.017 0.000 1.027 21 R CB 0.222 30.525 30.300 0.005 0.000 1.525 21 R HN 0.654 nan 8.270 nan 0.000 0.527 22 A N 0.960 123.783 122.820 0.005 0.000 2.477 22 A HA 0.228 4.548 4.320 0.001 0.000 0.246 22 A C -0.067 177.544 177.584 0.045 0.000 1.078 22 A CA -0.275 51.767 52.037 0.008 0.000 0.770 22 A CB 0.203 19.207 19.000 0.007 0.000 1.011 22 A HN 0.308 nan 8.150 nan 0.000 0.494 23 V N 4.821 124.757 119.914 0.037 0.000 2.406 23 V HA 0.164 4.284 4.120 0.001 0.000 0.272 23 V C 0.581 176.712 176.094 0.061 0.000 1.043 23 V CA -0.663 61.689 62.300 0.088 0.000 0.915 23 V CB 0.466 32.325 31.823 0.060 0.000 0.988 23 V HN 1.088 nan 8.190 nan 0.000 0.466 24 N N 3.839 122.578 118.700 0.064 0.000 2.322 24 N HA 0.066 4.806 4.740 0.001 0.000 0.270 24 N C 1.364 176.893 175.510 0.033 0.000 1.286 24 N CA 0.056 53.127 53.050 0.035 0.000 0.948 24 N CB 0.219 38.719 38.487 0.022 0.000 1.164 24 N HN 0.505 nan 8.380 nan 0.000 0.551 25 S N -1.114 114.599 115.700 0.021 0.000 2.447 25 S HA -0.054 4.416 4.470 0.001 0.000 0.233 25 S C 1.293 175.906 174.600 0.021 0.000 1.006 25 S CA 0.422 58.634 58.200 0.021 0.000 0.957 25 S CB -0.368 62.841 63.200 0.015 0.000 0.773 25 S HN 0.604 nan 8.310 nan 0.000 0.507 26 R N 0.849 121.358 120.500 0.015 0.000 2.310 26 R HA 0.301 4.641 4.340 0.001 0.000 0.202 26 R C 1.495 177.800 176.300 0.008 0.000 0.933 26 R CA 0.394 56.498 56.100 0.006 0.000 1.054 26 R CB -0.250 30.045 30.300 -0.008 0.000 0.985 26 R HN 0.568 nan 8.270 nan 0.000 0.489 27 G N 1.261 110.083 108.800 0.038 0.000 2.159 27 G HA2 -0.307 3.653 3.960 0.001 0.000 0.256 27 G HA3 -0.307 3.653 3.960 0.001 0.000 0.256 27 G C -0.258 174.711 174.900 0.115 0.000 0.977 27 G CA -0.039 45.109 45.100 0.079 0.000 0.652 27 G HN 0.414 nan 8.290 nan 0.000 0.531 28 E N -0.447 119.779 120.200 0.044 0.000 2.313 28 E HA 0.646 4.996 4.350 0.001 0.000 0.272 28 E C -0.000 176.634 176.600 0.057 0.000 1.038 28 E CA -0.256 56.113 56.400 -0.051 0.000 0.863 28 E CB 0.732 30.384 29.700 -0.080 0.000 1.060 28 E HN 0.679 nan 8.360 nan 0.000 0.402 29 F N -1.730 118.197 119.950 -0.039 0.000 2.654 29 F HA 0.539 5.066 4.527 0.001 0.000 0.308 29 F C -0.588 175.171 175.800 -0.068 0.000 1.108 29 F CA -1.102 56.862 58.000 -0.060 0.000 0.957 29 F CB 0.997 39.944 39.000 -0.088 0.000 1.309 29 F HN 0.344 nan 8.300 nan 0.000 0.446 30 T N -0.917 113.724 114.554 0.144 0.000 2.949 30 T HA 1.003 5.354 4.350 0.001 0.000 0.287 30 T C -0.231 174.530 174.700 0.101 0.000 1.034 30 T CA -0.370 61.767 62.100 0.062 0.000 1.018 30 T CB 1.583 70.457 68.868 0.010 0.000 1.135 30 T HN 1.787 nan 8.240 nan 0.000 0.532 31 G N -0.138 108.681 108.800 0.031 0.000 2.428 31 G HA2 0.600 4.560 3.960 0.001 0.000 0.304 31 G HA3 0.600 4.560 3.960 0.001 0.000 0.304 31 G C -0.885 174.014 174.900 -0.001 0.000 1.303 31 G CA -0.228 44.869 45.100 -0.004 0.000 0.825 31 G HN 1.324 nan 8.290 nan 0.000 0.484 32 T N -2.923 111.632 114.554 0.003 0.000 2.906 32 T HA 0.721 5.071 4.350 0.001 0.000 0.295 32 T C -1.790 172.967 174.700 0.096 0.000 1.075 32 T CA -0.751 61.381 62.100 0.054 0.000 1.005 32 T CB 2.456 71.354 68.868 0.051 0.000 1.136 32 T HN 1.084 nan 8.240 nan 0.000 0.498 33 Y N 1.032 121.354 120.300 0.037 0.000 2.361 33 Y HA 0.636 5.186 4.550 0.001 0.000 0.328 33 Y C -1.711 174.322 175.900 0.222 0.000 1.044 33 Y CA -1.422 56.742 58.100 0.107 0.000 1.085 33 Y CB 1.824 40.327 38.460 0.072 0.000 1.194 33 Y HN 0.832 nan 8.280 nan 0.000 0.438 34 L N 6.183 127.522 121.223 0.193 0.000 2.301 34 L HA 0.446 4.786 4.340 0.001 0.000 0.278 34 L C -0.039 176.984 176.870 0.256 0.000 1.022 34 L CA -0.077 54.906 54.840 0.238 0.000 0.854 34 L CB 1.065 43.178 42.059 0.090 0.000 1.226 34 L HN 0.688 nan 8.230 nan 0.000 0.429 35 T N 2.864 117.707 114.554 0.482 0.000 2.919 35 T HA 0.395 4.745 4.350 0.001 0.000 0.302 35 T C 1.270 176.046 174.700 0.127 0.000 1.031 35 T CA 0.282 62.613 62.100 0.385 0.000 1.127 35 T CB 1.234 70.305 68.868 0.338 0.000 0.952 35 T HN 0.760 nan 8.240 nan 0.000 0.540 36 A N 4.201 127.071 122.820 0.083 0.000 2.123 36 A HA 0.383 4.703 4.320 0.001 0.000 0.214 36 A C 0.849 178.424 177.584 -0.016 0.000 1.152 36 A CA 0.890 52.937 52.037 0.017 0.000 0.728 36 A CB -0.225 18.784 19.000 0.014 0.000 0.814 36 A HN 1.047 nan 8.150 nan 0.000 0.464 37 V N -5.225 114.675 119.914 -0.023 0.000 2.962 37 V HA 0.958 5.078 4.120 0.001 0.000 0.313 37 V C -0.512 175.515 176.094 -0.112 0.000 1.099 37 V CA -0.512 61.752 62.300 -0.061 0.000 0.971 37 V CB 1.137 32.931 31.823 -0.049 0.000 1.028 37 V HN 1.069 nan 8.190 nan 0.000 0.430 38 A N 1.411 124.165 122.820 -0.110 0.000 2.586 38 A HA 0.652 4.973 4.320 0.001 0.000 0.290 38 A C 0.132 177.663 177.584 -0.089 0.000 1.086 38 A CA -0.018 51.945 52.037 -0.123 0.000 0.665 38 A CB 1.165 20.141 19.000 -0.040 0.000 1.279 38 A HN 0.754 nan 8.150 nan 0.000 0.423 39 D N 0.597 120.942 120.400 -0.091 0.000 2.149 39 D HA -0.079 4.561 4.640 0.001 0.000 0.198 39 D C -0.185 176.092 176.300 -0.039 0.000 0.990 39 D CA 1.478 55.438 54.000 -0.066 0.000 0.839 39 D CB 0.115 40.870 40.800 -0.076 0.000 0.948 39 D HN 0.444 nan 8.370 nan 0.000 0.460 40 N N 0.382 119.072 118.700 -0.017 0.000 2.762 40 N HA 0.122 4.862 4.740 0.001 0.000 0.252 40 N C -2.050 173.430 175.510 -0.051 0.000 1.269 40 N CA -0.948 52.092 53.050 -0.017 0.000 0.799 40 N CB 2.304 40.797 38.487 0.010 0.000 1.173 40 N HN 0.012 nan 8.380 nan 0.000 0.516 41 P HA -0.070 nan 4.420 nan 0.000 0.222 41 P C 1.418 178.631 177.300 -0.145 0.000 1.147 41 P CA 0.813 63.839 63.100 -0.122 0.000 0.790 41 P CB 0.310 31.959 31.700 -0.086 0.000 0.780 42 G N 0.240 108.980 108.800 -0.100 0.000 2.498 42 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 42 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 42 G C 1.382 176.211 174.900 -0.119 0.000 1.119 42 G CA 0.393 45.437 45.100 -0.092 0.000 0.766 42 G HN 0.249 nan 8.290 nan 0.000 0.552 43 N N 0.033 118.643 118.700 -0.151 0.000 2.353 43 N HA 0.128 4.868 4.740 0.001 0.000 0.185 43 N C 0.700 175.916 175.510 -0.490 0.000 1.098 43 N CA -0.208 52.745 53.050 -0.163 0.000 0.872 43 N CB 0.345 38.844 38.487 0.020 0.000 0.970 43 N HN 0.281 nan 8.380 nan 0.000 0.467 44 I N 1.657 121.782 120.570 -0.742 0.000 2.752 44 I HA -0.091 4.080 4.170 0.001 0.000 0.289 44 I C 0.771 176.519 176.117 -0.614 0.000 1.197 44 I CA 0.547 61.118 61.300 -1.215 0.000 1.432 44 I CB 0.265 37.872 38.000 -0.655 0.000 1.359 44 I HN 0.081 nan 8.210 nan 0.000 0.571 45 T N 4.241 118.512 114.554 -0.471 0.000 2.896 45 T HA 0.465 4.815 4.350 0.001 0.000 0.297 45 T C -0.486 174.338 174.700 0.205 0.000 1.108 45 T CA -1.036 61.062 62.100 -0.003 0.000 1.004 45 T CB 1.453 70.393 68.868 0.119 0.000 1.159 45 T HN 0.314 nan 8.240 nan 0.000 0.499 46 L N 2.247 123.573 121.223 0.172 0.000 2.578 46 L HA 0.440 4.780 4.340 0.001 0.000 0.279 46 L C -0.120 176.911 176.870 0.269 0.000 1.227 46 L CA 1.174 56.141 54.840 0.211 0.000 0.900 46 L CB 0.051 42.186 42.059 0.127 0.000 1.144 46 L HN 0.889 nan 8.230 nan 0.000 0.496 47 S N 5.788 121.668 115.700 0.299 0.000 2.548 47 S HA 0.646 5.116 4.470 0.001 0.000 0.286 47 S C -2.695 171.978 174.600 0.122 0.000 1.098 47 S CA -0.955 57.392 58.200 0.243 0.000 0.930 47 S CB 2.091 65.469 63.200 0.297 0.000 1.070 47 S HN 0.549 nan 8.310 nan 0.000 0.480 48 P HA 0.484 nan 4.420 nan 0.000 0.277 48 P C -1.289 175.995 177.300 -0.026 0.000 1.240 48 P CA -0.626 62.489 63.100 0.024 0.000 0.798 48 P CB 0.576 32.279 31.700 0.004 0.000 0.979 49 L N 1.030 122.242 121.223 -0.019 0.000 2.333 49 L HA 0.898 5.238 4.340 0.001 0.000 0.263 49 L C -1.349 175.503 176.870 -0.030 0.000 1.014 49 L CA -1.117 53.715 54.840 -0.012 0.000 0.820 49 L CB 1.625 43.681 42.059 -0.005 0.000 1.352 49 L HN 0.155 nan 8.230 nan 0.000 0.421 50 L N 0.816 122.016 121.223 -0.038 0.000 2.493 50 L HA 0.999 5.339 4.340 0.001 0.000 0.265 50 L C -0.279 176.448 176.870 -0.239 0.000 0.954 50 L CA 0.406 55.155 54.840 -0.152 0.000 0.844 50 L CB 1.709 43.697 42.059 -0.118 0.000 1.302 50 L HN 1.073 nan 8.230 nan 0.000 0.405 51 G N 4.021 112.397 108.800 -0.707 0.000 2.721 51 G HA2 0.734 4.694 3.960 0.001 0.000 0.296 51 G HA3 0.734 4.694 3.960 0.001 0.000 0.296 51 G C -1.782 172.490 174.900 -1.046 0.000 1.383 51 G CA -0.582 44.031 45.100 -0.812 0.000 0.788 51 G HN 0.553 nan 8.290 nan 0.000 0.500 52 I N 0.139 120.430 120.570 -0.465 0.000 2.619 52 I HA 0.422 4.592 4.170 0.001 0.000 0.292 52 I C -0.448 175.793 176.117 0.206 0.000 1.100 52 I CA -0.869 60.345 61.300 -0.143 0.000 1.043 52 I CB 2.413 40.340 38.000 -0.122 0.000 1.239 52 I HN 0.755 nan 8.210 nan 0.000 0.420 53 Q N 3.076 123.059 119.800 0.305 0.000 2.359 53 Q HA 0.553 4.893 4.340 0.001 0.000 0.275 53 Q C -1.245 174.788 176.000 0.056 0.000 1.082 53 Q CA -0.948 55.021 55.803 0.277 0.000 0.849 53 Q CB 1.772 30.690 28.738 0.302 0.000 1.377 53 Q HN 0.539 nan 8.270 nan 0.000 0.452 54 H N 0.676 119.832 119.070 0.144 0.000 2.683 54 H HA 0.125 4.681 4.556 0.001 0.000 0.339 54 H C 0.405 175.778 175.328 0.076 0.000 1.081 54 H CA -0.124 55.977 56.048 0.088 0.000 1.432 54 H CB 1.221 31.021 29.762 0.063 0.000 1.462 54 H HN 0.543 nan 8.280 nan 0.000 0.557 55 K N 2.599 123.095 120.400 0.161 0.000 2.128 55 K HA 0.032 4.352 4.320 0.001 0.000 0.202 55 K C 1.622 178.274 176.600 0.087 0.000 1.050 55 K CA 0.711 57.058 56.287 0.101 0.000 0.966 55 K CB 0.258 32.801 32.500 0.072 0.000 0.759 55 K HN 0.565 nan 8.250 nan 0.000 0.454 56 R N 0.439 120.995 120.500 0.093 0.000 2.161 56 R HA 0.127 4.467 4.340 0.001 0.000 0.213 56 R C 0.832 177.165 176.300 0.054 0.000 1.055 56 R CA 0.168 56.306 56.100 0.063 0.000 0.996 56 R CB 0.036 30.369 30.300 0.056 0.000 0.901 56 R HN -0.006 nan 8.270 nan 0.000 0.456 57 A N 1.026 123.884 122.820 0.063 0.000 2.462 57 A HA 0.077 4.398 4.320 0.001 0.000 0.243 57 A C 1.281 178.888 177.584 0.039 0.000 1.076 57 A CA 0.156 52.215 52.037 0.037 0.000 0.773 57 A CB 0.530 19.541 19.000 0.018 0.000 1.010 57 A HN 0.355 nan 8.150 nan 0.000 0.493 58 S N 1.376 117.095 115.700 0.032 0.000 2.406 58 S HA -0.076 4.394 4.470 0.001 0.000 0.228 58 S C 0.665 175.287 174.600 0.036 0.000 1.020 58 S CA 1.219 59.441 58.200 0.038 0.000 0.965 58 S CB -0.129 63.096 63.200 0.042 0.000 0.798 58 S HN 0.729 nan 8.310 nan 0.000 0.488 59 Q N 2.395 122.204 119.800 0.015 0.000 2.907 59 Q HA 0.406 4.747 4.340 0.001 0.000 0.262 59 Q C -2.809 173.149 176.000 -0.069 0.000 0.997 59 Q CA -2.111 53.668 55.803 -0.039 0.000 0.797 59 Q CB 1.800 30.514 28.738 -0.040 0.000 1.228 59 Q HN 0.447 nan 8.270 nan 0.000 0.466 60 P HA 0.002 nan 4.420 nan 0.000 0.274 60 P C 0.072 177.440 177.300 0.113 0.000 1.231 60 P CA -0.006 63.143 63.100 0.082 0.000 0.790 60 P CB 1.076 32.870 31.700 0.157 0.000 0.951 61 T N -0.094 114.537 114.554 0.128 0.000 2.874 61 T HA 0.691 5.041 4.350 0.001 0.000 0.281 61 T C -0.206 174.663 174.700 0.282 0.000 0.994 61 T CA -0.313 61.834 62.100 0.079 0.000 1.015 61 T CB 0.177 69.059 68.868 0.023 0.000 1.028 61 T HN 0.456 nan 8.240 nan 0.000 0.523 62 F N -2.169 117.856 119.950 0.124 0.000 2.773 62 F HA 0.818 5.345 4.527 0.000 0.000 0.314 62 F C -0.562 175.324 175.800 0.144 0.000 1.160 62 F CA -1.112 56.981 58.000 0.156 0.000 0.920 62 F CB 1.027 40.146 39.000 0.198 0.000 1.323 62 F HN 0.965 nan 8.300 nan 0.000 0.457 63 G N 0.306 109.336 108.800 0.384 0.000 2.690 63 G HA2 0.754 4.714 3.960 0.001 0.000 0.293 63 G HA3 0.754 4.714 3.960 0.001 0.000 0.293 63 G C -2.216 172.935 174.900 0.417 0.000 1.399 63 G CA -0.851 44.398 45.100 0.247 0.000 0.890 63 G HN 1.317 nan 8.290 nan 0.000 0.485 64 F N -1.508 118.590 119.950 0.247 0.000 2.668 64 F HA 0.822 5.350 4.527 0.000 0.000 0.309 64 F C -0.670 175.200 175.800 0.117 0.000 1.117 64 F CA -1.217 56.855 58.000 0.119 0.000 0.951 64 F CB 1.551 40.658 39.000 0.179 0.000 1.323 64 F HN 0.442 nan 8.300 nan 0.000 0.451 65 T N 2.162 116.855 114.554 0.231 0.000 2.797 65 T HA 0.604 4.955 4.350 0.001 0.000 0.279 65 T C -0.925 173.826 174.700 0.086 0.000 0.991 65 T CA -0.607 61.548 62.100 0.092 0.000 0.979 65 T CB 1.624 70.500 68.868 0.013 0.000 0.943 65 T HN 0.571 nan 8.240 nan 0.000 0.444 66 V N 3.840 123.702 119.914 -0.087 0.000 2.350 66 V HA 0.250 4.370 4.120 0.001 0.000 0.276 66 V C -0.042 175.679 176.094 -0.622 0.000 1.028 66 V CA -0.851 61.186 62.300 -0.439 0.000 0.860 66 V CB 0.542 31.803 31.823 -0.937 0.000 0.990 66 V HN 0.923 nan 8.190 nan 0.000 0.453 67 H N 4.732 123.517 119.070 -0.475 0.000 2.820 67 H HA 0.292 4.849 4.556 0.000 0.000 0.278 67 H C -0.644 174.463 175.328 -0.368 0.000 1.142 67 H CA -0.542 55.293 56.048 -0.356 0.000 1.346 67 H CB 0.228 29.889 29.762 -0.168 0.000 1.438 67 H HN 0.662 nan 8.280 nan 0.000 0.473 68 W N 4.867 125.925 121.300 -0.403 0.000 2.308 68 W HA 0.068 4.729 4.660 0.000 0.000 0.324 68 W C 0.824 177.028 176.519 -0.525 0.000 1.387 68 W CA -0.692 56.360 57.345 -0.489 0.000 1.250 68 W CB 0.478 29.461 29.460 -0.795 0.000 1.257 68 W HN 0.665 nan 8.180 nan 0.000 0.554 69 N N 2.001 120.739 118.700 0.063 0.000 2.461 69 N HA -0.023 4.717 4.740 0.001 0.000 0.188 69 N C 0.667 176.279 175.510 0.169 0.000 1.134 69 N CA 0.561 53.702 53.050 0.151 0.000 0.878 69 N CB -0.115 38.545 38.487 0.289 0.000 0.972 69 N HN 0.489 nan 8.380 nan 0.000 0.456 70 F N -1.663 118.348 119.950 0.100 0.000 2.729 70 F HA 0.504 5.031 4.527 0.000 0.000 0.315 70 F C 0.394 176.201 175.800 0.013 0.000 1.102 70 F CA -0.847 57.184 58.000 0.052 0.000 1.204 70 F CB -0.184 38.845 39.000 0.048 0.000 1.052 70 F HN -0.151 nan 8.300 nan 0.000 0.551 71 S N -0.982 114.518 115.700 -0.332 0.000 2.656 71 S HA 0.385 4.855 4.470 0.001 0.000 0.273 71 S C 0.007 174.489 174.600 -0.197 0.000 1.168 71 S CA -0.674 57.386 58.200 -0.234 0.000 0.817 71 S CB 1.511 64.511 63.200 -0.332 0.000 1.146 71 S HN 0.018 nan 8.310 nan 0.000 0.475 72 E N 1.075 121.195 120.200 -0.133 0.000 2.489 72 E HA 0.263 4.613 4.350 0.001 0.000 0.193 72 E C 0.075 176.619 176.600 -0.094 0.000 1.057 72 E CA 0.125 56.462 56.400 -0.105 0.000 0.866 72 E CB 0.091 29.750 29.700 -0.069 0.000 0.916 72 E HN 0.541 nan 8.360 nan 0.000 0.500 73 S N 0.301 115.944 115.700 -0.095 0.000 2.603 73 S HA 0.375 4.845 4.470 0.001 0.000 0.268 73 S C 0.324 174.991 174.600 0.112 0.000 1.317 73 S CA -0.145 58.048 58.200 -0.011 0.000 1.012 73 S CB 1.366 64.525 63.200 -0.068 0.000 0.926 73 S HN -0.042 nan 8.310 nan 0.000 0.539 74 T N 1.797 116.419 114.554 0.114 0.000 2.893 74 T HA 0.553 4.904 4.350 0.001 0.000 0.293 74 T C -0.694 174.075 174.700 0.115 0.000 1.027 74 T CA -0.551 61.579 62.100 0.049 0.000 0.988 74 T CB 1.783 70.637 68.868 -0.023 0.000 1.043 74 T HN 0.509 nan 8.240 nan 0.000 0.461 75 T N 2.189 116.780 114.554 0.060 0.000 2.856 75 T HA 0.679 5.029 4.350 0.001 0.000 0.283 75 T C -0.190 174.463 174.700 -0.079 0.000 1.008 75 T CA -0.700 61.414 62.100 0.023 0.000 0.997 75 T CB 1.305 70.235 68.868 0.103 0.000 0.992 75 T HN 0.602 nan 8.240 nan 0.000 0.454 76 V N 0.469 120.311 119.914 -0.119 0.000 2.628 76 V HA 0.855 4.976 4.120 0.001 0.000 0.306 76 V C -1.271 174.668 176.094 -0.259 0.000 1.045 76 V CA -1.022 61.207 62.300 -0.118 0.000 0.905 76 V CB 1.121 32.905 31.823 -0.065 0.000 0.997 76 V HN 0.722 nan 8.190 nan 0.000 0.436 77 F N 1.516 121.248 119.950 -0.363 0.000 2.532 77 F HA 0.809 5.336 4.527 0.000 0.000 0.321 77 F C 0.440 176.040 175.800 -0.333 0.000 1.089 77 F CA -0.325 57.461 58.000 -0.356 0.000 0.926 77 F CB 2.437 40.942 39.000 -0.825 0.000 1.168 77 F HN 0.773 nan 8.300 nan 0.000 0.459 78 T N 1.059 115.591 114.554 -0.037 0.000 2.909 78 T HA 0.845 5.195 4.350 0.001 0.000 0.299 78 T C -0.476 174.032 174.700 -0.320 0.000 1.073 78 T CA -0.199 61.775 62.100 -0.211 0.000 0.999 78 T CB 1.565 70.344 68.868 -0.147 0.000 1.098 78 T HN 1.021 nan 8.240 nan 0.000 0.477 79 G N 1.635 109.959 108.800 -0.793 0.000 2.428 79 G HA2 0.519 4.480 3.960 0.001 0.000 0.305 79 G HA3 0.519 4.480 3.960 0.001 0.000 0.305 79 G C -1.973 172.432 174.900 -0.825 0.000 1.260 79 G CA -0.526 44.198 45.100 -0.626 0.000 0.853 79 G HN 0.798 nan 8.290 nan 0.000 0.480 80 Q N -1.271 118.334 119.800 -0.325 0.000 2.359 80 Q HA 0.532 4.872 4.340 0.001 0.000 0.274 80 Q C -1.326 174.605 176.000 -0.115 0.000 1.074 80 Q CA -0.724 54.925 55.803 -0.255 0.000 0.810 80 Q CB 2.574 31.005 28.738 -0.511 0.000 1.342 80 Q HN 0.819 nan 8.270 nan 0.000 0.427 81 c N 4.716 123.276 118.600 -0.066 0.000 2.325 81 c HA 0.671 5.242 4.570 0.001 0.000 0.347 81 c C -1.087 172.862 174.090 -0.235 0.000 1.263 81 c CA -0.315 55.985 56.329 -0.048 0.000 1.806 81 c CB -1.063 41.449 42.510 0.003 0.000 2.405 81 c HN 0.693 nan 8.230 nan 0.000 0.537 82 F N 5.478 125.518 119.950 0.151 0.000 2.492 82 F HA 0.692 5.219 4.527 0.001 0.000 0.327 82 F C 0.326 176.197 175.800 0.118 0.000 1.079 82 F CA -0.777 57.295 58.000 0.119 0.000 0.967 82 F CB 1.195 40.259 39.000 0.107 0.000 1.169 82 F HN 0.328 nan 8.300 nan 0.000 0.472 83 I N 1.988 122.735 120.570 0.295 0.000 2.404 83 I HA 0.271 4.442 4.170 0.001 0.000 0.293 83 I C -0.172 176.041 176.117 0.160 0.000 0.992 83 I CA -0.778 60.638 61.300 0.193 0.000 1.149 83 I CB 1.183 39.265 38.000 0.136 0.000 1.315 83 I HN 0.453 nan 8.210 nan 0.000 0.446 84 D N 4.089 124.564 120.400 0.124 0.000 2.384 84 D HA 0.082 4.722 4.640 0.001 0.000 0.244 84 D C 1.393 177.733 176.300 0.066 0.000 1.251 84 D CA -0.165 53.885 54.000 0.084 0.000 0.961 84 D CB 0.764 41.606 40.800 0.070 0.000 1.116 84 D HN 0.525 nan 8.370 nan 0.000 0.484 85 R N 0.627 121.155 120.500 0.048 0.000 2.152 85 R HA -0.098 4.242 4.340 0.001 0.000 0.232 85 R C 0.711 177.032 176.300 0.035 0.000 1.117 85 R CA 1.257 57.380 56.100 0.038 0.000 0.981 85 R CB -0.527 29.790 30.300 0.028 0.000 0.870 85 R HN 0.339 nan 8.270 nan 0.000 0.451 86 N N 0.132 118.854 118.700 0.036 0.000 2.398 86 N HA 0.092 4.832 4.740 0.001 0.000 0.188 86 N C 0.436 175.966 175.510 0.034 0.000 1.122 86 N CA 0.397 53.466 53.050 0.031 0.000 0.866 86 N CB 0.823 39.327 38.487 0.028 0.000 0.970 86 N HN 0.527 nan 8.380 nan 0.000 0.462 87 G N 1.388 110.215 108.800 0.045 0.000 2.141 87 G HA2 -0.325 3.635 3.960 0.001 0.000 0.242 87 G HA3 -0.325 3.635 3.960 0.001 0.000 0.242 87 G C 0.052 174.985 174.900 0.055 0.000 0.982 87 G CA -0.165 44.963 45.100 0.047 0.000 0.662 87 G HN 0.350 nan 8.290 nan 0.000 0.527 88 K N 0.984 121.424 120.400 0.066 0.000 2.276 88 K HA 0.441 4.761 4.320 0.001 0.000 0.283 88 K C 0.153 176.831 176.600 0.131 0.000 1.044 88 K CA -0.285 56.050 56.287 0.079 0.000 0.944 88 K CB 0.353 32.897 32.500 0.074 0.000 1.012 88 K HN 0.404 nan 8.250 nan 0.000 0.472 89 E N 2.114 122.408 120.200 0.158 0.000 2.231 89 E HA 0.310 4.660 4.350 0.001 0.000 0.277 89 E C -1.134 175.674 176.600 0.346 0.000 0.999 89 E CA -0.864 55.690 56.400 0.257 0.000 0.827 89 E CB 1.985 31.869 29.700 0.306 0.000 1.101 89 E HN 0.207 nan 8.360 nan 0.000 0.393 90 V N 3.664 123.799 119.914 0.367 0.000 2.760 90 V HA 0.301 4.421 4.120 0.001 0.000 0.309 90 V C -0.664 175.646 176.094 0.360 0.000 1.077 90 V CA -0.837 61.695 62.300 0.386 0.000 0.910 90 V CB 1.516 33.538 31.823 0.331 0.000 1.008 90 V HN 0.530 nan 8.190 nan 0.000 0.424 91 L N 4.809 126.218 121.223 0.310 0.000 2.264 91 L HA 0.570 4.911 4.340 0.001 0.000 0.289 91 L C -0.052 177.085 176.870 0.445 0.000 1.044 91 L CA -0.611 54.390 54.840 0.269 0.000 0.807 91 L CB 1.088 43.133 42.059 -0.024 0.000 1.192 91 L HN 0.447 nan 8.230 nan 0.000 0.425 92 K N 3.174 123.836 120.400 0.436 0.000 2.263 92 K HA 0.493 4.813 4.320 0.001 0.000 0.272 92 K C -0.086 176.724 176.600 0.351 0.000 1.033 92 K CA -0.285 56.249 56.287 0.412 0.000 0.884 92 K CB 1.950 34.707 32.500 0.429 0.000 1.107 92 K HN 0.723 nan 8.250 nan 0.000 0.460 93 T N 0.033 114.839 114.554 0.421 0.000 2.906 93 T HA 0.728 5.078 4.350 0.001 0.000 0.295 93 T C -0.005 174.899 174.700 0.340 0.000 1.075 93 T CA -0.926 61.403 62.100 0.382 0.000 1.005 93 T CB 1.551 70.806 68.868 0.646 0.000 1.136 93 T HN 0.363 nan 8.240 nan 0.000 0.498 94 M N 1.918 121.638 119.600 0.200 0.000 2.644 94 M HA 0.653 5.133 4.480 0.001 0.000 0.304 94 M C -1.258 175.066 176.300 0.040 0.000 1.215 94 M CA -0.842 54.491 55.300 0.055 0.000 0.871 94 M CB 2.623 35.196 32.600 -0.044 0.000 1.740 94 M HN 0.840 nan 8.290 nan 0.000 0.464 95 W N 1.442 122.654 121.300 -0.147 0.000 3.031 95 W HA 0.774 5.434 4.660 0.001 0.000 0.337 95 W C -2.719 173.647 176.519 -0.256 0.000 1.187 95 W CA -0.993 56.118 57.345 -0.389 0.000 1.166 95 W CB 0.815 29.739 29.460 -0.892 0.000 1.437 95 W HN 0.513 nan 8.180 nan 0.000 0.551 96 L N 3.632 124.936 121.223 0.136 0.000 2.356 96 L HA 0.431 4.771 4.340 0.001 0.000 0.277 96 L C -0.823 176.159 176.870 0.186 0.000 0.996 96 L CA -1.046 53.888 54.840 0.155 0.000 0.822 96 L CB 1.847 43.922 42.059 0.028 0.000 1.256 96 L HN 0.299 nan 8.230 nan 0.000 0.413 97 L N 4.250 125.632 121.223 0.264 0.000 2.294 97 L HA 0.528 4.868 4.340 0.001 0.000 0.283 97 L C -0.324 176.585 176.870 0.065 0.000 1.015 97 L CA -0.395 54.513 54.840 0.114 0.000 0.831 97 L CB 1.136 43.219 42.059 0.040 0.000 1.217 97 L HN 0.520 nan 8.230 nan 0.000 0.420 98 R N 3.293 123.814 120.500 0.036 0.000 2.207 98 R HA 0.591 4.931 4.340 0.001 0.000 0.334 98 R C -0.712 175.578 176.300 -0.017 0.000 1.013 98 R CA 0.035 56.138 56.100 0.006 0.000 0.858 98 R CB 0.754 31.056 30.300 0.004 0.000 1.094 98 R HN 0.767 nan 8.270 nan 0.000 0.457 99 S N 1.979 117.652 115.700 -0.045 0.000 2.610 99 S HA 0.221 4.692 4.470 0.001 0.000 0.273 99 S C -0.465 174.095 174.600 -0.066 0.000 1.274 99 S CA -0.576 57.581 58.200 -0.071 0.000 1.023 99 S CB 1.408 64.550 63.200 -0.097 0.000 0.962 99 S HN 0.666 nan 8.310 nan 0.000 0.523 100 S N 1.915 117.573 115.700 -0.070 0.000 2.505 100 S HA 0.438 4.908 4.470 0.001 0.000 0.276 100 S C -0.162 174.389 174.600 -0.082 0.000 1.274 100 S CA -0.744 57.419 58.200 -0.062 0.000 1.053 100 S CB -0.514 62.652 63.200 -0.057 0.000 0.919 100 S HN 0.590 nan 8.310 nan 0.000 0.490 101 V N 3.700 123.574 119.914 -0.066 0.000 3.019 101 V HA 0.630 4.750 4.120 0.001 0.000 0.317 101 V C 0.804 176.879 176.094 -0.033 0.000 1.094 101 V CA -0.936 61.311 62.300 -0.089 0.000 1.000 101 V CB 1.520 33.306 31.823 -0.062 0.000 1.060 101 V HN 0.714 nan 8.190 nan 0.000 0.443 102 N N 1.485 120.156 118.700 -0.047 0.000 2.216 102 N HA 0.040 4.780 4.740 0.001 0.000 0.183 102 N C 0.067 175.641 175.510 0.106 0.000 1.017 102 N CA 1.688 54.750 53.050 0.021 0.000 0.861 102 N CB -0.312 38.181 38.487 0.009 0.000 0.986 102 N HN 1.085 nan 8.380 nan 0.000 0.428 103 D N -2.882 117.642 120.400 0.207 0.000 2.665 103 D HA 0.162 4.802 4.640 0.001 0.000 0.287 103 D C 0.408 176.803 176.300 0.159 0.000 1.266 103 D CA -0.727 53.367 54.000 0.156 0.000 0.830 103 D CB 0.616 41.497 40.800 0.136 0.000 1.356 103 D HN -0.142 nan 8.370 nan 0.000 0.437 104 I N 0.535 121.158 120.570 0.089 0.000 2.454 104 I HA -0.212 3.958 4.170 0.001 0.000 0.254 104 I C 1.877 178.035 176.117 0.069 0.000 1.156 104 I CA 1.721 63.063 61.300 0.071 0.000 1.433 104 I CB -0.031 37.997 38.000 0.045 0.000 1.082 104 I HN 0.560 nan 8.210 nan 0.000 0.432 105 S N -0.364 115.344 115.700 0.013 0.000 2.474 105 S HA -0.187 4.284 4.470 0.001 0.000 0.235 105 S C 1.465 176.039 174.600 -0.043 0.000 0.997 105 S CA 0.866 59.024 58.200 -0.070 0.000 0.949 105 S CB -0.563 62.504 63.200 -0.221 0.000 0.766 105 S HN 0.589 nan 8.310 nan 0.000 0.517 106 Y N 1.121 121.493 120.300 0.120 0.000 2.458 106 Y HA 0.321 4.871 4.550 0.000 0.000 0.256 106 Y C 1.739 177.553 175.900 -0.143 0.000 1.159 106 Y CA -0.605 57.506 58.100 0.018 0.000 1.261 106 Y CB -0.269 38.156 38.460 -0.058 0.000 1.119 106 Y HN 0.327 nan 8.280 nan 0.000 0.524 107 D N 0.560 121.034 120.400 0.124 0.000 2.149 107 D HA -0.230 4.410 4.640 0.001 0.000 0.198 107 D C 2.107 178.415 176.300 0.013 0.000 0.990 107 D CA 1.711 55.744 54.000 0.055 0.000 0.839 107 D CB -0.226 40.626 40.800 0.085 0.000 0.948 107 D HN 0.486 nan 8.370 nan 0.000 0.460 108 W N 2.073 123.401 121.300 0.047 0.000 2.331 108 W HA -0.206 4.455 4.660 0.001 0.000 0.291 108 W C 1.119 177.664 176.519 0.043 0.000 1.214 108 W CA 1.284 58.649 57.345 0.034 0.000 1.228 108 W CB -0.844 28.629 29.460 0.021 0.000 1.135 108 W HN 0.183 nan 8.180 nan 0.000 0.537 109 K N 0.527 120.312 120.400 -1.026 0.000 2.387 109 K HA 0.462 4.782 4.320 0.001 0.000 0.198 109 K C 1.546 177.884 176.600 -0.435 0.000 1.022 109 K CA 0.643 56.324 56.287 -1.009 0.000 1.128 109 K CB 0.005 31.541 32.500 -1.606 0.000 0.853 109 K HN -0.010 nan 8.250 nan 0.000 0.523 110 A N 0.960 123.621 122.820 -0.264 0.000 2.275 110 A HA 0.130 4.450 4.320 0.001 0.000 0.212 110 A C 0.091 177.626 177.584 -0.082 0.000 1.201 110 A CA 0.099 52.044 52.037 -0.154 0.000 0.843 110 A CB 0.172 19.109 19.000 -0.105 0.000 0.873 110 A HN 0.239 nan 8.150 nan 0.000 0.492 111 T N 0.895 115.413 114.554 -0.059 0.000 2.847 111 T HA 0.453 4.804 4.350 0.001 0.000 0.291 111 T C -0.300 174.406 174.700 0.011 0.000 0.998 111 T CA -0.448 61.647 62.100 -0.009 0.000 0.967 111 T CB 1.210 70.078 68.868 0.001 0.000 0.954 111 T HN 0.367 nan 8.240 nan 0.000 0.441 112 R N 1.375 121.912 120.500 0.061 0.000 2.536 112 R HA 0.796 5.136 4.340 0.001 0.000 0.279 112 R C -0.734 175.622 176.300 0.093 0.000 1.001 112 R CA -0.777 55.385 56.100 0.103 0.000 1.027 112 R CB 1.749 32.165 30.300 0.194 0.000 1.096 112 R HN 0.379 nan 8.270 nan 0.000 0.502 113 V N 1.003 120.834 119.914 -0.138 0.000 2.823 113 V HA 0.921 5.041 4.120 0.001 0.000 0.312 113 V C -0.388 175.069 176.094 -1.061 0.000 1.072 113 V CA -0.068 61.941 62.300 -0.485 0.000 0.937 113 V CB 1.916 33.575 31.823 -0.273 0.000 1.013 113 V HN 0.947 nan 8.190 nan 0.000 0.430 114 G N 3.527 111.263 108.800 -1.773 0.000 2.490 114 G HA2 0.556 4.516 3.960 0.001 0.000 0.308 114 G HA3 0.556 4.516 3.960 0.001 0.000 0.308 114 G C -1.857 172.311 174.900 -1.220 0.000 1.286 114 G CA -0.015 44.146 45.100 -1.565 0.000 0.825 114 G HN 1.499 nan 8.290 nan 0.000 0.479 115 Y N -0.900 119.079 120.300 -0.535 0.000 2.605 115 Y HA 0.849 5.400 4.550 0.001 0.000 0.343 115 Y C -0.800 175.292 175.900 0.320 0.000 1.036 115 Y CA -1.506 56.538 58.100 -0.093 0.000 1.065 115 Y CB 1.694 40.133 38.460 -0.035 0.000 1.288 115 Y HN 0.605 nan 8.280 nan 0.000 0.481 116 N N 1.286 120.272 118.700 0.476 0.000 2.367 116 N HA 0.273 5.014 4.740 0.001 0.000 0.278 116 N C -2.167 173.589 175.510 0.411 0.000 1.117 116 N CA -1.166 52.080 53.050 0.326 0.000 0.867 116 N CB 1.543 40.223 38.487 0.321 0.000 1.649 116 N HN 0.814 nan 8.380 nan 0.000 0.479 117 N N 1.572 120.430 118.700 0.264 0.000 2.399 117 N HA 0.431 5.171 4.740 0.001 0.000 0.295 117 N C -1.461 174.129 175.510 0.132 0.000 1.048 117 N CA -0.154 53.074 53.050 0.296 0.000 0.886 117 N CB 1.328 39.984 38.487 0.283 0.000 1.185 117 N HN 0.272 nan 8.380 nan 0.000 0.487 118 F N -0.004 120.095 119.950 0.248 0.000 2.508 118 F HA 0.484 5.012 4.527 0.001 0.000 0.325 118 F C 0.804 176.826 175.800 0.370 0.000 1.090 118 F CA -0.569 57.586 58.000 0.259 0.000 0.945 118 F CB 2.323 41.410 39.000 0.144 0.000 1.156 118 F HN 0.491 nan 8.300 nan 0.000 0.463 119 T N -0.847 114.051 114.554 0.573 0.000 2.916 119 T HA 0.554 4.904 4.350 0.001 0.000 0.292 119 T C -0.418 174.490 174.700 0.348 0.000 1.064 119 T CA -1.256 61.134 62.100 0.483 0.000 1.011 119 T CB 1.659 70.674 68.868 0.244 0.000 1.152 119 T HN 0.494 nan 8.240 nan 0.000 0.510 120 R N 0.554 121.020 120.500 -0.057 0.000 2.543 120 R HA 0.247 4.587 4.340 0.001 0.000 0.277 120 R C 0.738 176.900 176.300 -0.231 0.000 1.074 120 R CA -0.667 55.130 56.100 -0.505 0.000 1.076 120 R CB 0.547 30.470 30.300 -0.629 0.000 0.993 120 R HN 0.461 nan 8.270 nan 0.000 0.459 121 L N 1.023 122.094 121.223 -0.254 0.000 2.068 121 L HA 0.065 4.406 4.340 0.001 0.000 0.204 121 L C 0.564 177.353 176.870 -0.136 0.000 1.076 121 L CA 1.845 56.605 54.840 -0.134 0.000 0.753 121 L CB -0.117 41.875 42.059 -0.111 0.000 0.910 121 L HN 0.453 nan 8.230 nan 0.000 0.439 122 S N 0.000 115.589 115.700 -0.186 0.000 2.498 122 S HA 0.000 4.470 4.470 0.001 0.000 0.327 122 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 122 S CB 0.000 63.128 63.200 -0.121 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517