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 2dpu_1_A DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGAKLQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.618 174.600 0.030 0.000 1.055 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.221 63.200 0.035 0.000 0.593 9 T N -0.190 114.390 114.554 0.042 0.000 2.985 9 T HA 0.489 4.819 4.350 -0.033 0.000 0.254 9 T C 1.309 176.051 174.700 0.070 0.000 1.021 9 T CA 0.806 62.933 62.100 0.046 0.000 0.957 9 T CB 0.052 68.941 68.868 0.035 0.000 1.047 9 T HN 2.265 nan 8.240 nan 0.000 0.511 10 G N 1.684 110.532 108.800 0.081 0.000 2.353 10 G HA2 -0.223 3.717 3.960 -0.033 0.000 0.294 10 G HA3 -0.223 3.717 3.960 -0.033 0.000 0.294 10 G C -0.101 174.874 174.900 0.126 0.000 1.077 10 G CA 0.170 45.316 45.100 0.076 0.000 1.098 10 G HN 0.460 nan 8.290 nan 0.000 0.511 11 F N 0.131 120.074 119.950 -0.012 0.000 2.190 11 F HA 0.685 5.192 4.527 -0.033 0.000 0.269 11 F C 1.386 177.174 175.800 -0.019 0.000 1.338 11 F CA 0.286 58.277 58.000 -0.016 0.000 1.081 11 F CB -0.262 38.726 39.000 -0.019 0.000 1.089 11 F HN 0.202 nan 8.300 nan 0.000 0.549 12 L N 0.363 121.195 121.223 -0.652 0.000 2.365 12 L HA 0.376 4.696 4.340 -0.033 0.000 0.267 12 L C -0.483 176.271 176.870 -0.193 0.000 1.033 12 L CA -1.182 53.321 54.840 -0.562 0.000 0.802 12 L CB 1.423 42.998 42.059 -0.806 0.000 1.267 12 L HN 0.099 nan 8.230 nan 0.000 0.457 13 V N 2.683 122.507 119.914 -0.149 0.000 2.585 13 V HA 0.036 4.136 4.120 -0.033 0.000 0.296 13 V C 0.233 176.304 176.094 -0.038 0.000 1.035 13 V CA -0.412 61.858 62.300 -0.050 0.000 1.084 13 V CB 0.513 32.342 31.823 0.010 0.000 0.953 13 V HN 0.521 nan 8.190 nan 0.000 0.483 14 K N 5.085 125.493 120.400 0.013 0.000 2.319 14 K HA 0.066 4.366 4.320 -0.033 0.000 0.265 14 K C 0.946 177.566 176.600 0.032 0.000 1.000 14 K CA 0.049 56.347 56.287 0.019 0.000 0.943 14 K CB 0.567 33.096 32.500 0.047 0.000 0.950 14 K HN 0.808 nan 8.250 nan 0.000 0.485 15 Q N 1.590 121.385 119.800 -0.008 0.000 2.096 15 Q HA -0.238 4.082 4.340 -0.033 0.000 0.204 15 Q C 1.814 177.902 176.000 0.147 0.000 0.982 15 Q CA 1.611 57.421 55.803 0.013 0.000 0.850 15 Q CB 0.106 28.833 28.738 -0.018 0.000 0.901 15 Q HN 0.406 nan 8.270 nan 0.000 0.422 16 R N 0.408 120.972 120.500 0.107 0.000 2.122 16 R HA -0.196 4.124 4.340 -0.033 0.000 0.236 16 R C 2.041 178.436 176.300 0.158 0.000 1.129 16 R CA 2.229 58.397 56.100 0.113 0.000 0.925 16 R CB -1.002 29.349 30.300 0.085 0.000 0.850 16 R HN 0.367 nan 8.270 nan 0.000 0.431 17 A N -0.951 121.975 122.820 0.175 0.000 1.972 17 A HA -0.142 4.158 4.320 -0.033 0.000 0.219 17 A C 2.239 179.968 177.584 0.242 0.000 1.169 17 A CA 1.423 53.593 52.037 0.222 0.000 0.635 17 A CB -0.823 18.279 19.000 0.170 0.000 0.810 17 A HN 0.498 nan 8.150 nan 0.000 0.446 18 F N 0.529 120.532 119.950 0.090 0.000 2.102 18 F HA -0.165 4.342 4.527 -0.033 0.000 0.298 18 F C 1.952 177.882 175.800 0.218 0.000 1.105 18 F CA 1.866 59.935 58.000 0.116 0.000 1.239 18 F CB -0.134 38.882 39.000 0.027 0.000 0.991 18 F HN 0.152 nan 8.300 nan 0.000 0.474 19 L N 0.071 121.488 121.223 0.323 0.000 2.005 19 L HA -0.221 4.099 4.340 -0.033 0.000 0.207 19 L C 2.549 179.507 176.870 0.145 0.000 1.072 19 L CA 1.219 56.191 54.840 0.221 0.000 0.744 19 L CB -0.864 41.298 42.059 0.172 0.000 0.895 19 L HN 0.008 nan 8.230 nan 0.000 0.433 20 K N 0.111 120.583 120.400 0.120 0.000 2.117 20 K HA -0.290 4.010 4.320 -0.033 0.000 0.215 20 K C 2.068 178.724 176.600 0.094 0.000 1.053 20 K CA 1.754 58.086 56.287 0.074 0.000 0.935 20 K CB -0.794 31.776 32.500 0.116 0.000 0.719 20 K HN 0.160 nan 8.250 nan 0.000 0.460 21 L N 0.066 121.370 121.223 0.135 0.000 2.056 21 L HA -0.164 4.156 4.340 -0.033 0.000 0.207 21 L C 2.240 179.082 176.870 -0.047 0.000 1.078 21 L CA 1.495 56.367 54.840 0.053 0.000 0.749 21 L CB -0.490 41.543 42.059 -0.043 0.000 0.901 21 L HN 0.108 nan 8.230 nan 0.000 0.433 22 Y N -1.122 119.121 120.300 -0.094 0.000 2.181 22 Y HA -0.304 4.225 4.550 -0.036 0.000 0.288 22 Y C 2.452 178.326 175.900 -0.044 0.000 1.146 22 Y CA 1.695 59.755 58.100 -0.067 0.000 1.164 22 Y CB -0.313 38.123 38.460 -0.040 0.000 0.982 22 Y HN 0.165 nan 8.280 nan 0.000 0.515 23 M N 0.225 119.874 119.600 0.081 0.000 2.115 23 M HA -0.228 4.232 4.480 -0.033 0.000 0.258 23 M C 2.400 178.682 176.300 -0.031 0.000 1.071 23 M CA 1.926 57.217 55.300 -0.015 0.000 1.100 23 M CB -1.857 30.688 32.600 -0.090 0.000 1.292 23 M HN 0.439 nan 8.290 nan 0.000 0.415 24 I N -1.016 119.544 120.570 -0.016 0.000 2.074 24 I HA -0.352 3.798 4.170 -0.033 0.000 0.238 24 I C 2.278 178.443 176.117 0.079 0.000 1.037 24 I CA 2.357 63.683 61.300 0.043 0.000 1.301 24 I CB -1.769 36.268 38.000 0.063 0.000 1.016 24 I HN 0.200 nan 8.210 nan 0.000 0.400 25 T N 1.448 116.007 114.554 0.008 0.000 2.665 25 T HA -0.182 4.148 4.350 -0.033 0.000 0.268 25 T C 1.946 176.665 174.700 0.032 0.000 1.035 25 T CA 2.544 64.637 62.100 -0.011 0.000 1.151 25 T CB -0.354 68.423 68.868 -0.152 0.000 0.862 25 T HN 0.379 nan 8.240 nan 0.000 0.438 26 M N 0.551 120.164 119.600 0.022 0.000 2.175 26 M HA -0.068 4.392 4.480 -0.033 0.000 0.264 26 M C 2.579 178.902 176.300 0.038 0.000 1.063 26 M CA 1.271 56.593 55.300 0.037 0.000 1.119 26 M CB -0.653 31.974 32.600 0.045 0.000 1.377 26 M HN 0.167 nan 8.290 nan 0.000 0.415 27 T N -0.092 114.461 114.554 -0.001 0.000 2.821 27 T HA -0.150 4.180 4.350 -0.033 0.000 0.267 27 T C 1.553 176.304 174.700 0.085 0.000 1.046 27 T CA 1.135 63.182 62.100 -0.089 0.000 1.139 27 T CB -0.253 68.394 68.868 -0.367 0.000 0.871 27 T HN 0.438 nan 8.240 nan 0.000 0.454 28 E N 0.687 121.086 120.200 0.331 0.000 2.333 28 E HA -0.200 4.130 4.350 -0.033 0.000 0.200 28 E C 2.077 178.859 176.600 0.305 0.000 1.010 28 E CA 1.044 57.770 56.400 0.543 0.000 0.841 28 E CB 0.134 30.033 29.700 0.332 0.000 0.757 28 E HN 0.731 nan 8.360 nan 0.000 0.508 29 Q N -2.319 117.592 119.800 0.185 0.000 2.170 29 Q HA 0.089 4.409 4.340 -0.033 0.000 0.165 29 Q C 1.696 177.751 176.000 0.091 0.000 0.599 29 Q CA -0.522 55.355 55.803 0.124 0.000 0.844 29 Q CB -0.136 28.653 28.738 0.085 0.000 1.139 29 Q HN -0.065 nan 8.270 nan 0.000 0.388 30 E N 1.360 121.602 120.200 0.070 0.000 2.110 30 E HA -0.089 4.241 4.350 -0.033 0.000 0.193 30 E C -0.056 176.582 176.600 0.063 0.000 0.988 30 E CA 0.812 57.246 56.400 0.057 0.000 0.804 30 E CB 0.003 29.729 29.700 0.044 0.000 0.745 30 E HN 0.245 nan 8.360 nan 0.000 0.458 31 R N 0.046 120.581 120.500 0.059 0.000 2.717 31 R HA -0.174 4.146 4.340 -0.033 0.000 0.298 31 R C -1.071 175.287 176.300 0.097 0.000 0.971 31 R CA 0.258 56.393 56.100 0.059 0.000 0.773 31 R CB -1.626 28.711 30.300 0.062 0.000 2.073 31 R HN 0.073 nan 8.270 nan 0.000 0.494 32 L N 2.258 123.551 121.223 0.116 0.000 2.216 32 L HA 0.707 5.027 4.340 -0.033 0.000 0.260 32 L C 0.069 177.116 176.870 0.294 0.000 1.036 32 L CA -1.316 53.630 54.840 0.175 0.000 0.914 32 L CB 1.152 43.252 42.059 0.068 0.000 1.501 32 L HN 0.399 nan 8.230 nan 0.000 0.485 33 Y N -2.057 118.329 120.300 0.143 0.000 2.524 33 Y HA 0.675 5.216 4.550 -0.016 0.000 0.344 33 Y C 0.924 176.940 175.900 0.194 0.000 1.012 33 Y CA -0.634 57.600 58.100 0.223 0.000 1.068 33 Y CB 1.161 39.712 38.460 0.152 0.000 1.249 33 Y HN 0.588 nan 8.280 nan 0.000 0.468 34 G N 2.517 111.503 108.800 0.310 0.000 2.875 34 G HA2 -0.337 3.603 3.960 -0.033 0.000 0.220 34 G HA3 -0.337 3.603 3.960 -0.033 0.000 0.220 34 G C 1.247 176.017 174.900 -0.217 0.000 1.293 34 G CA 1.580 46.747 45.100 0.111 0.000 0.789 34 G HN 0.751 nan 8.290 nan 0.000 0.677 35 L N 0.678 121.800 121.223 -0.169 0.000 2.197 35 L HA -0.135 4.185 4.340 -0.033 0.000 0.215 35 L C 2.680 179.340 176.870 -0.351 0.000 1.095 35 L CA 2.461 57.168 54.840 -0.221 0.000 0.764 35 L CB -0.809 41.249 42.059 -0.000 0.000 0.897 35 L HN 0.365 nan 8.230 nan 0.000 0.436 36 K N -0.444 119.549 120.400 -0.678 0.000 1.973 36 K HA -0.147 4.153 4.320 -0.033 0.000 0.210 36 K C 2.000 178.426 176.600 -0.290 0.000 1.045 36 K CA 0.898 56.868 56.287 -0.528 0.000 0.937 36 K CB -0.249 31.817 32.500 -0.723 0.000 0.721 36 K HN -0.001 nan 8.250 nan 0.000 0.438 37 L N 1.131 122.198 121.223 -0.259 0.000 2.010 37 L HA -0.244 4.076 4.340 -0.033 0.000 0.219 37 L C 2.371 179.150 176.870 -0.151 0.000 1.077 37 L CA 1.653 56.400 54.840 -0.155 0.000 0.773 37 L CB -1.806 40.177 42.059 -0.127 0.000 0.892 37 L HN 0.366 nan 8.230 nan 0.000 0.436 38 L N 0.217 121.327 121.223 -0.188 0.000 1.976 38 L HA -0.287 4.033 4.340 -0.033 0.000 0.223 38 L C 2.661 179.443 176.870 -0.146 0.000 1.081 38 L CA 2.420 57.154 54.840 -0.177 0.000 0.784 38 L CB -0.852 41.089 42.059 -0.196 0.000 0.896 38 L HN 0.449 nan 8.230 nan 0.000 0.438 39 E N -1.126 118.990 120.200 -0.141 0.000 2.118 39 E HA -0.212 4.118 4.350 -0.033 0.000 0.195 39 E C 1.969 178.511 176.600 -0.097 0.000 0.992 39 E CA 1.853 58.188 56.400 -0.109 0.000 0.804 39 E CB -0.045 29.595 29.700 -0.100 0.000 0.741 39 E HN 0.497 nan 8.360 nan 0.000 0.458 40 V N 0.876 120.729 119.914 -0.102 0.000 2.323 40 V HA -0.236 3.864 4.120 -0.033 0.000 0.244 40 V C 2.409 178.448 176.094 -0.092 0.000 1.041 40 V CA 1.353 63.603 62.300 -0.084 0.000 1.025 40 V CB -0.425 31.356 31.823 -0.070 0.000 0.656 40 V HN 0.274 nan 8.190 nan 0.000 0.451 41 L N -0.408 120.760 121.223 -0.092 0.000 2.046 41 L HA -0.130 4.190 4.340 -0.033 0.000 0.208 41 L C 2.671 179.512 176.870 -0.047 0.000 1.077 41 L CA 1.594 56.389 54.840 -0.075 0.000 0.747 41 L CB -0.619 41.400 42.059 -0.066 0.000 0.896 41 L HN 0.165 nan 8.230 nan 0.000 0.432 42 R N -0.629 119.814 120.500 -0.094 0.000 2.249 42 R HA -0.113 4.207 4.340 -0.033 0.000 0.230 42 R C 2.122 178.387 176.300 -0.059 0.000 1.121 42 R CA 1.284 57.328 56.100 -0.094 0.000 0.997 42 R CB -0.242 29.994 30.300 -0.108 0.000 0.867 42 R HN 0.355 nan 8.270 nan 0.000 0.465 43 S N -0.072 115.584 115.700 -0.073 0.000 2.468 43 S HA -0.025 4.425 4.470 -0.033 0.000 0.226 43 S C 1.464 176.000 174.600 -0.107 0.000 1.051 43 S CA 0.172 58.329 58.200 -0.071 0.000 0.943 43 S CB 0.262 63.421 63.200 -0.067 0.000 0.810 43 S HN 0.149 nan 8.310 nan 0.000 0.509 44 E N 0.413 120.493 120.200 -0.201 0.000 2.482 44 E HA 0.132 4.462 4.350 -0.033 0.000 0.196 44 E C 0.299 176.564 176.600 -0.558 0.000 1.047 44 E CA 0.653 56.826 56.400 -0.378 0.000 0.869 44 E CB -0.062 29.347 29.700 -0.484 0.000 0.836 44 E HN 0.472 nan 8.360 nan 0.000 0.520 45 F N -0.957 118.982 119.950 -0.018 0.000 2.784 45 F HA 0.318 4.825 4.527 -0.035 0.000 0.323 45 F C 1.694 177.499 175.800 0.007 0.000 1.085 45 F CA -0.432 57.581 58.000 0.023 0.000 1.196 45 F CB 0.072 39.100 39.000 0.046 0.000 1.053 45 F HN -0.106 nan 8.300 nan 0.000 0.578 46 K N 1.346 121.810 120.400 0.108 0.000 2.049 46 K HA -0.359 3.940 4.320 -0.033 0.000 0.219 46 K C 2.077 178.719 176.600 0.071 0.000 1.056 46 K CA 2.589 58.910 56.287 0.056 0.000 0.946 46 K CB -0.197 32.310 32.500 0.011 0.000 0.723 46 K HN 0.244 nan 8.250 nan 0.000 0.453 47 E N 0.841 121.079 120.200 0.063 0.000 2.070 47 E HA -0.203 4.127 4.350 -0.033 0.000 0.197 47 E C 1.864 178.514 176.600 0.084 0.000 1.004 47 E CA 1.774 58.209 56.400 0.058 0.000 0.805 47 E CB -0.295 29.429 29.700 0.040 0.000 0.744 47 E HN 0.541 nan 8.360 nan 0.000 0.451 48 I N -0.992 119.663 120.570 0.142 0.000 3.291 48 I HA 0.061 4.211 4.170 -0.033 0.000 0.279 48 I C 1.047 177.244 176.117 0.134 0.000 1.294 48 I CA 1.006 62.398 61.300 0.153 0.000 1.428 48 I CB -0.208 37.941 38.000 0.249 0.000 1.070 48 I HN 0.433 nan 8.210 nan 0.000 0.478 49 G N 1.113 109.995 108.800 0.136 0.000 2.137 49 G HA2 -0.326 3.614 3.960 -0.033 0.000 0.237 49 G HA3 -0.326 3.614 3.960 -0.033 0.000 0.237 49 G C 0.045 175.036 174.900 0.151 0.000 1.002 49 G CA 0.123 45.286 45.100 0.105 0.000 0.702 49 G HN 0.370 nan 8.290 nan 0.000 0.515 50 F N 1.400 121.344 119.950 -0.010 0.000 2.371 50 F HA 0.686 5.193 4.527 -0.033 0.000 0.363 50 F C 0.200 175.976 175.800 -0.041 0.000 1.122 50 F CA -2.197 55.745 58.000 -0.097 0.000 1.129 50 F CB 1.138 39.967 39.000 -0.285 0.000 1.173 50 F HN 0.038 nan 8.300 nan 0.000 0.489 51 K N 9.106 129.356 120.400 -0.251 0.000 2.540 51 K HA 0.416 4.716 4.320 -0.033 0.000 0.218 51 K C -2.621 173.740 176.600 -0.397 0.000 1.017 51 K CA -1.799 54.282 56.287 -0.343 0.000 1.029 51 K CB 0.649 33.074 32.500 -0.126 0.000 1.348 51 K HN 0.379 nan 8.250 nan 0.000 0.508 52 P HA 0.077 nan 4.420 nan 0.000 0.275 52 P C -1.184 175.993 177.300 -0.205 0.000 1.270 52 P CA -0.359 62.507 63.100 -0.390 0.000 0.791 52 P CB 0.560 31.977 31.700 -0.471 0.000 1.089 53 N N -0.880 117.739 118.700 -0.135 0.000 2.312 53 N HA 0.069 4.789 4.740 -0.033 0.000 0.296 53 N C 1.416 176.838 175.510 -0.147 0.000 1.193 53 N CA -0.573 52.423 53.050 -0.089 0.000 0.773 53 N CB 0.972 39.423 38.487 -0.060 0.000 1.435 53 N HN 0.549 nan 8.380 nan 0.000 0.484 54 H N 0.723 119.678 119.070 -0.192 0.000 2.289 54 H HA -0.144 4.392 4.556 -0.035 0.000 0.294 54 H C 0.795 175.947 175.328 -0.293 0.000 1.095 54 H CA 2.421 58.260 56.048 -0.348 0.000 1.256 54 H CB -1.187 28.388 29.762 -0.312 0.000 1.359 54 H HN 0.579 nan 8.280 nan 0.000 0.487 55 T N 0.984 114.991 114.554 -0.913 0.000 2.699 55 T HA -0.183 4.147 4.350 -0.033 0.000 0.268 55 T C 1.920 176.518 174.700 -0.169 0.000 1.036 55 T CA 2.002 63.849 62.100 -0.422 0.000 1.147 55 T CB -0.224 68.397 68.868 -0.412 0.000 0.862 55 T HN 0.330 nan 8.240 nan 0.000 0.446 56 E N 0.787 120.877 120.200 -0.182 0.000 2.047 56 E HA -0.076 4.254 4.350 -0.033 0.000 0.191 56 E C 2.226 178.773 176.600 -0.089 0.000 0.987 56 E CA 0.837 57.184 56.400 -0.089 0.000 0.799 56 E CB -0.683 28.982 29.700 -0.057 0.000 0.752 56 E HN 0.298 nan 8.360 nan 0.000 0.449 57 V N 0.550 120.370 119.914 -0.156 0.000 2.287 57 V HA -0.280 3.820 4.120 -0.033 0.000 0.248 57 V C 2.141 178.139 176.094 -0.160 0.000 1.053 57 V CA 1.978 64.174 62.300 -0.173 0.000 1.027 57 V CB -0.796 30.874 31.823 -0.256 0.000 0.646 57 V HN 0.276 nan 8.190 nan 0.000 0.447 58 Y N 0.823 121.016 120.300 -0.179 0.000 2.114 58 Y HA -0.208 4.319 4.550 -0.037 0.000 0.282 58 Y C 2.733 178.329 175.900 -0.507 0.000 1.165 58 Y CA 1.420 59.322 58.100 -0.330 0.000 1.148 58 Y CB -0.770 37.564 38.460 -0.210 0.000 0.972 58 Y HN 0.163 nan 8.280 nan 0.000 0.504 59 R N -0.397 120.052 120.500 -0.084 0.000 2.105 59 R HA -0.148 4.172 4.340 -0.033 0.000 0.239 59 R C 2.311 178.580 176.300 -0.051 0.000 1.135 59 R CA 1.514 57.590 56.100 -0.040 0.000 0.967 59 R CB -0.443 29.873 30.300 0.026 0.000 0.861 59 R HN 0.299 nan 8.270 nan 0.000 0.442 60 S N 1.176 116.834 115.700 -0.071 0.000 2.348 60 S HA -0.116 4.333 4.470 -0.033 0.000 0.221 60 S C 1.937 176.467 174.600 -0.117 0.000 1.033 60 S CA 0.876 59.039 58.200 -0.062 0.000 1.010 60 S CB -0.245 62.927 63.200 -0.046 0.000 0.891 60 S HN 0.087 nan 8.310 nan 0.000 0.442 61 L N 2.142 123.236 121.223 -0.216 0.000 1.956 61 L HA -0.169 4.151 4.340 -0.033 0.000 0.216 61 L C 2.468 179.291 176.870 -0.078 0.000 1.073 61 L CA 2.007 56.657 54.840 -0.317 0.000 0.762 61 L CB -2.237 39.477 42.059 -0.575 0.000 0.889 61 L HN 0.374 nan 8.230 nan 0.000 0.433 62 H N 0.078 119.150 119.070 0.004 0.000 2.394 62 H HA -0.171 4.362 4.556 -0.037 0.000 0.297 62 H C 2.269 177.605 175.328 0.013 0.000 1.113 62 H CA 1.433 57.505 56.048 0.041 0.000 1.277 62 H CB -0.246 29.543 29.762 0.044 0.000 1.370 62 H HN 0.503 nan 8.280 nan 0.000 0.506 63 E N 0.232 120.495 120.200 0.104 0.000 2.047 63 E HA -0.101 4.229 4.350 -0.033 0.000 0.191 63 E C 2.222 178.817 176.600 -0.008 0.000 0.987 63 E CA 0.505 56.930 56.400 0.041 0.000 0.799 63 E CB -0.158 29.552 29.700 0.017 0.000 0.752 63 E HN 0.315 nan 8.360 nan 0.000 0.449 64 L N 1.141 122.333 121.223 -0.051 0.000 2.549 64 L HA -0.170 4.150 4.340 -0.033 0.000 0.230 64 L C 2.109 178.970 176.870 -0.015 0.000 1.162 64 L CA 0.338 55.125 54.840 -0.089 0.000 0.834 64 L CB -0.175 41.804 42.059 -0.133 0.000 0.947 64 L HN 0.175 nan 8.230 nan 0.000 0.452 65 L N -0.563 120.685 121.223 0.043 0.000 2.022 65 L HA -0.150 4.170 4.340 -0.033 0.000 0.204 65 L C 2.197 179.092 176.870 0.041 0.000 1.076 65 L CA 1.385 56.269 54.840 0.072 0.000 0.749 65 L CB -0.639 41.488 42.059 0.113 0.000 0.903 65 L HN 0.406 nan 8.230 nan 0.000 0.439 66 D N -0.192 120.228 120.400 0.034 0.000 2.218 66 D HA -0.184 4.436 4.640 -0.033 0.000 0.204 66 D C 1.073 177.381 176.300 0.014 0.000 0.976 66 D CA 0.981 54.995 54.000 0.023 0.000 0.853 66 D CB -0.419 40.395 40.800 0.024 0.000 0.939 66 D HN 0.358 nan 8.370 nan 0.000 0.481 67 D N 0.627 121.026 120.400 -0.003 0.000 2.392 67 D HA 0.084 4.704 4.640 -0.033 0.000 0.228 67 D C 1.455 177.753 176.300 -0.004 0.000 1.003 67 D CA 0.859 54.848 54.000 -0.018 0.000 0.917 67 D CB -0.345 40.406 40.800 -0.081 0.000 0.890 67 D HN 0.372 nan 8.370 nan 0.000 0.532 68 G N 0.180 108.989 108.800 0.014 0.000 2.256 68 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.272 68 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.272 68 G C 0.442 175.370 174.900 0.045 0.000 1.076 68 G CA 0.400 45.520 45.100 0.032 0.000 0.882 68 G HN 0.394 nan 8.290 nan 0.000 0.497 69 I N -1.019 119.579 120.570 0.046 0.000 4.199 69 I HA 0.358 4.508 4.170 -0.033 0.000 0.258 69 I C 1.190 177.368 176.117 0.103 0.000 0.703 69 I CA -0.933 60.410 61.300 0.071 0.000 2.772 69 I CB -0.121 37.889 38.000 0.016 0.000 1.497 69 I HN -0.002 nan 8.210 nan 0.000 0.518 70 L N 3.906 125.167 121.223 0.063 0.000 2.700 70 L HA -0.041 4.279 4.340 -0.033 0.000 0.276 70 L C -0.225 176.722 176.870 0.128 0.000 1.200 70 L CA 0.635 55.511 54.840 0.058 0.000 0.951 70 L CB -1.018 41.046 42.059 0.008 0.000 1.226 70 L HN 0.438 nan 8.230 nan 0.000 0.489 71 K N 3.543 124.012 120.400 0.116 0.000 2.156 71 K HA 0.519 4.819 4.320 -0.033 0.000 0.250 71 K C -0.558 176.072 176.600 0.050 0.000 0.955 71 K CA -1.028 55.315 56.287 0.094 0.000 0.855 71 K CB 1.907 34.445 32.500 0.065 0.000 1.101 71 K HN 0.420 nan 8.250 nan 0.000 0.434 72 Q N 0.767 120.555 119.800 -0.021 0.000 2.247 72 Q HA 0.445 4.765 4.340 -0.033 0.000 0.184 72 Q C -0.196 175.726 176.000 -0.130 0.000 1.067 72 Q CA -0.676 55.012 55.803 -0.192 0.000 1.115 72 Q CB 0.673 29.279 28.738 -0.220 0.000 1.147 72 Q HN 0.668 nan 8.270 nan 0.000 0.599 73 I N 0.256 120.730 120.570 -0.160 0.000 2.173 73 I HA 0.004 4.153 4.170 -0.033 0.000 0.207 73 I C -1.642 174.402 176.117 -0.121 0.000 1.449 73 I CA -0.029 61.204 61.300 -0.112 0.000 1.290 73 I CB 0.074 38.022 38.000 -0.088 0.000 1.772 73 I HN 0.481 nan 8.210 nan 0.000 0.376 74 K N 2.966 123.303 120.400 -0.106 0.000 2.218 74 K HA 0.691 4.991 4.320 -0.033 0.000 0.276 74 K C -0.644 175.908 176.600 -0.079 0.000 1.022 74 K CA -0.403 55.824 56.287 -0.101 0.000 0.946 74 K CB 2.190 34.638 32.500 -0.087 0.000 1.000 74 K HN 0.153 nan 8.250 nan 0.000 0.468 75 V N 2.685 122.548 119.914 -0.085 0.000 2.656 75 V HA 0.331 4.431 4.120 -0.033 0.000 0.307 75 V C -0.775 175.274 176.094 -0.075 0.000 1.051 75 V CA -0.845 61.411 62.300 -0.073 0.000 0.893 75 V CB 1.825 33.603 31.823 -0.076 0.000 0.999 75 V HN 0.665 nan 8.190 nan 0.000 0.426 76 K N 4.131 124.497 120.400 -0.057 0.000 2.559 76 K HA 0.579 4.879 4.320 -0.033 0.000 0.249 76 K C -0.867 175.707 176.600 -0.043 0.000 0.958 76 K CA -0.691 55.564 56.287 -0.052 0.000 0.901 76 K CB 1.067 33.542 32.500 -0.043 0.000 1.124 76 K HN 0.730 nan 8.250 nan 0.000 0.437 77 K N 1.486 121.858 120.400 -0.046 0.000 2.211 77 K HA 0.496 4.796 4.320 -0.033 0.000 0.237 77 K C -0.770 175.812 176.600 -0.030 0.000 1.002 77 K CA -0.922 55.343 56.287 -0.036 0.000 0.885 77 K CB 0.934 33.412 32.500 -0.036 0.000 1.136 77 K HN 0.181 nan 8.250 nan 0.000 0.448 78 E N -0.620 119.566 120.200 -0.023 0.000 2.202 78 E HA 0.760 5.090 4.350 -0.033 0.000 0.272 78 E C -0.223 176.368 176.600 -0.016 0.000 0.951 78 E CA 0.212 56.601 56.400 -0.018 0.000 0.813 78 E CB 1.781 31.473 29.700 -0.015 0.000 1.151 78 E HN 0.836 nan 8.360 nan 0.000 0.398 79 G N 0.357 109.149 108.800 -0.014 0.000 2.343 79 G HA2 0.215 4.155 3.960 -0.033 0.000 0.465 79 G HA3 0.215 4.155 3.960 -0.033 0.000 0.465 79 G C 0.526 175.420 174.900 -0.010 0.000 1.282 79 G CA 0.045 45.139 45.100 -0.011 0.000 0.996 79 G HN 0.593 nan 8.290 nan 0.000 0.521 80 A N -0.116 122.700 122.820 -0.007 0.000 1.884 80 A HA -0.034 4.266 4.320 -0.033 0.000 0.219 80 A C 1.773 179.354 177.584 -0.006 0.000 1.197 80 A CA 2.529 54.563 52.037 -0.005 0.000 0.637 80 A CB -0.458 18.541 19.000 -0.001 0.000 0.827 80 A HN 0.831 nan 8.150 nan 0.000 0.450 81 K N 0.107 120.503 120.400 -0.007 0.000 3.216 81 K HA 0.328 4.628 4.320 -0.033 0.000 0.277 81 K C -0.283 176.303 176.600 -0.024 0.000 1.246 81 K CA -0.066 56.215 56.287 -0.010 0.000 1.227 81 K CB -0.529 31.968 32.500 -0.006 0.000 1.487 81 K HN 0.427 nan 8.250 nan 0.000 0.341 82 L N 2.333 123.544 121.223 -0.021 0.000 2.388 82 L HA 0.002 4.322 4.340 -0.033 0.000 0.252 82 L C -0.412 176.437 176.870 -0.034 0.000 1.357 82 L CA 0.048 54.871 54.840 -0.028 0.000 1.214 82 L CB -0.209 41.838 42.059 -0.020 0.000 1.392 82 L HN 0.380 nan 8.230 nan 0.000 0.432 83 Q N 1.015 120.783 119.800 -0.053 0.000 2.215 83 Q HA 0.265 4.584 4.340 -0.033 0.000 0.256 83 Q C -0.198 175.753 176.000 -0.082 0.000 0.972 83 Q CA -0.588 55.175 55.803 -0.065 0.000 0.889 83 Q CB 1.271 29.955 28.738 -0.090 0.000 1.281 83 Q HN 0.200 nan 8.270 nan 0.000 0.456 84 E N 0.827 120.983 120.200 -0.074 0.000 2.462 84 E HA 0.132 4.461 4.350 -0.033 0.000 0.255 84 E C -0.554 175.985 176.600 -0.103 0.000 1.311 84 E CA -0.231 56.122 56.400 -0.078 0.000 1.629 84 E CB -0.096 29.573 29.700 -0.053 0.000 1.510 84 E HN 0.252 nan 8.360 nan 0.000 0.438 85 V N 1.295 121.104 119.914 -0.175 0.000 2.843 85 V HA -0.102 3.998 4.120 -0.033 0.000 0.305 85 V C 0.447 176.434 176.094 -0.178 0.000 1.120 85 V CA 0.427 62.558 62.300 -0.282 0.000 1.254 85 V CB 0.865 32.306 31.823 -0.635 0.000 0.901 85 V HN 0.155 nan 8.190 nan 0.000 0.503 86 V N 7.465 127.332 119.914 -0.079 0.000 2.313 86 V HA 0.390 4.490 4.120 -0.033 0.000 0.278 86 V C 0.046 176.084 176.094 -0.094 0.000 1.017 86 V CA -0.381 61.856 62.300 -0.106 0.000 0.823 86 V CB 1.119 32.868 31.823 -0.122 0.000 1.010 86 V HN 0.588 nan 8.190 nan 0.000 0.443 87 L N 4.750 125.890 121.223 -0.138 0.000 2.399 87 L HA 0.592 4.912 4.340 -0.033 0.000 0.265 87 L C -0.889 175.830 176.870 -0.252 0.000 1.089 87 L CA -0.565 54.254 54.840 -0.034 0.000 0.802 87 L CB 1.017 43.086 42.059 0.018 0.000 1.180 87 L HN 0.464 nan 8.230 nan 0.000 0.454 88 Y N -0.045 120.265 120.300 0.016 0.000 2.462 88 Y HA 0.486 5.029 4.550 -0.011 0.000 0.346 88 Y C -0.082 175.749 175.900 -0.115 0.000 0.976 88 Y CA -0.790 57.287 58.100 -0.038 0.000 1.044 88 Y CB 1.881 40.313 38.460 -0.045 0.000 1.230 88 Y HN 0.508 nan 8.280 nan 0.000 0.455 89 Q N 0.593 120.397 119.800 0.006 0.000 2.668 89 Q HA 0.640 4.960 4.340 -0.033 0.000 0.298 89 Q C -1.701 174.217 176.000 -0.137 0.000 1.071 89 Q CA -1.063 54.667 55.803 -0.121 0.000 0.789 89 Q CB 1.694 30.442 28.738 0.016 0.000 1.497 89 Q HN 0.458 nan 8.270 nan 0.000 0.460 90 F N 1.401 121.433 119.950 0.135 0.000 2.495 90 F HA 0.220 4.730 4.527 -0.029 0.000 0.365 90 F C 1.330 177.199 175.800 0.115 0.000 1.090 90 F CA -0.255 57.830 58.000 0.142 0.000 1.235 90 F CB 0.697 39.845 39.000 0.246 0.000 1.119 90 F HN 0.574 nan 8.300 nan 0.000 0.562 91 K N 1.070 121.627 120.400 0.262 0.000 2.102 91 K HA -0.008 4.292 4.320 -0.033 0.000 0.206 91 K C -0.180 176.531 176.600 0.185 0.000 1.031 91 K CA 0.955 57.349 56.287 0.177 0.000 0.962 91 K CB 0.074 32.644 32.500 0.117 0.000 0.811 91 K HN 0.604 nan 8.250 nan 0.000 0.453 92 D N -0.222 120.286 120.400 0.180 0.000 2.440 92 D HA 0.068 4.688 4.640 -0.033 0.000 0.239 92 D C -0.038 176.364 176.300 0.171 0.000 1.084 92 D CA -0.396 53.694 54.000 0.150 0.000 0.843 92 D CB 0.772 41.627 40.800 0.092 0.000 1.097 92 D HN 0.024 nan 8.370 nan 0.000 0.531 93 Y N 3.095 123.411 120.300 0.026 0.000 2.490 93 Y HA 0.023 4.550 4.550 -0.037 0.000 0.285 93 Y C 1.918 177.794 175.900 -0.040 0.000 1.117 93 Y CA 0.735 58.796 58.100 -0.065 0.000 1.262 93 Y CB 0.586 38.940 38.460 -0.177 0.000 1.043 93 Y HN 0.428 nan 8.280 nan 0.000 0.553 94 E N 0.203 120.480 120.200 0.128 0.000 2.023 94 E HA -0.245 4.085 4.350 -0.033 0.000 0.196 94 E C 2.350 178.966 176.600 0.028 0.000 1.003 94 E CA 1.318 57.761 56.400 0.072 0.000 0.809 94 E CB -0.481 29.258 29.700 0.066 0.000 0.755 94 E HN 0.488 nan 8.360 nan 0.000 0.449 95 A N 1.265 124.105 122.820 0.034 0.000 1.972 95 A HA -0.092 4.208 4.320 -0.033 0.000 0.219 95 A C 2.383 179.978 177.584 0.018 0.000 1.169 95 A CA 1.912 53.971 52.037 0.036 0.000 0.635 95 A CB -0.494 18.529 19.000 0.038 0.000 0.810 95 A HN 0.281 nan 8.150 nan 0.000 0.446 96 A N 0.983 123.767 122.820 -0.059 0.000 1.908 96 A HA -0.206 4.094 4.320 -0.033 0.000 0.218 96 A C 2.102 179.606 177.584 -0.132 0.000 1.181 96 A CA 1.964 53.918 52.037 -0.137 0.000 0.627 96 A CB -0.405 18.358 19.000 -0.396 0.000 0.818 96 A HN 0.684 nan 8.150 nan 0.000 0.445 97 K N -0.714 119.585 120.400 -0.168 0.000 2.356 97 K HA 0.169 4.469 4.320 -0.033 0.000 0.195 97 K C 1.738 178.325 176.600 -0.022 0.000 1.037 97 K CA 0.811 57.038 56.287 -0.101 0.000 1.014 97 K CB -0.349 32.092 32.500 -0.099 0.000 0.815 97 K HN 0.353 nan 8.250 nan 0.000 0.507 98 L N 0.603 121.833 121.223 0.011 0.000 2.056 98 L HA -0.104 4.216 4.340 -0.033 0.000 0.207 98 L C 2.366 179.271 176.870 0.059 0.000 1.078 98 L CA 1.391 56.252 54.840 0.035 0.000 0.749 98 L CB -0.377 41.713 42.059 0.051 0.000 0.901 98 L HN 0.191 nan 8.230 nan 0.000 0.433 99 Y N -0.139 120.137 120.300 -0.039 0.000 2.314 99 Y HA -0.014 4.517 4.550 -0.031 0.000 0.294 99 Y C 1.977 177.852 175.900 -0.042 0.000 1.119 99 Y CA 1.028 59.109 58.100 -0.031 0.000 1.179 99 Y CB 0.105 38.551 38.460 -0.024 0.000 1.025 99 Y HN -0.037 nan 8.280 nan 0.000 0.541 100 K N 1.108 121.563 120.400 0.092 0.000 2.665 100 K HA -0.117 4.183 4.320 -0.033 0.000 0.196 100 K C 0.963 177.519 176.600 -0.072 0.000 1.021 100 K CA 0.727 57.012 56.287 -0.004 0.000 1.066 100 K CB -0.024 32.468 32.500 -0.012 0.000 0.849 100 K HN 0.420 nan 8.250 nan 0.000 0.500 101 K N -0.234 120.105 120.400 -0.102 0.000 2.665 101 K HA -0.019 4.281 4.320 -0.033 0.000 0.197 101 K C 1.451 177.978 176.600 -0.122 0.000 1.463 101 K CA -0.044 56.188 56.287 -0.091 0.000 1.107 101 K CB 0.393 32.860 32.500 -0.056 0.000 1.584 101 K HN 0.032 nan 8.250 nan 0.000 0.558 102 Q N 1.262 120.967 119.800 -0.159 0.000 2.541 102 Q HA -0.054 4.266 4.340 -0.033 0.000 0.215 102 Q C 1.134 176.980 176.000 -0.257 0.000 0.977 102 Q CA 0.659 56.354 55.803 -0.180 0.000 0.934 102 Q CB 0.312 28.950 28.738 -0.166 0.000 0.988 102 Q HN 0.271 nan 8.270 nan 0.000 0.521 103 L N 0.071 121.121 121.223 -0.290 0.000 2.537 103 L HA 0.124 4.444 4.340 -0.033 0.000 0.224 103 L C 2.224 179.010 176.870 -0.140 0.000 1.065 103 L CA 0.576 55.260 54.840 -0.260 0.000 0.860 103 L CB -0.269 41.592 42.059 -0.331 0.000 1.086 103 L HN 0.241 nan 8.230 nan 0.000 0.482 104 K N 0.237 120.566 120.400 -0.117 0.000 2.025 104 K HA -0.132 4.168 4.320 -0.033 0.000 0.207 104 K C 2.022 178.582 176.600 -0.066 0.000 1.049 104 K CA 1.207 57.447 56.287 -0.077 0.000 0.933 104 K CB 0.181 32.641 32.500 -0.065 0.000 0.714 104 K HN 0.004 nan 8.250 nan 0.000 0.438 105 V N 1.868 121.738 119.914 -0.073 0.000 2.282 105 V HA -0.293 3.807 4.120 -0.033 0.000 0.249 105 V C 2.079 178.138 176.094 -0.058 0.000 1.057 105 V CA 2.108 64.372 62.300 -0.060 0.000 1.032 105 V CB -0.405 31.381 31.823 -0.062 0.000 0.645 105 V HN 0.426 nan 8.190 nan 0.000 0.447 106 E N -0.532 119.626 120.200 -0.071 0.000 2.106 106 E HA -0.146 4.184 4.350 -0.033 0.000 0.192 106 E C 2.212 178.783 176.600 -0.047 0.000 0.984 106 E CA 1.046 57.410 56.400 -0.060 0.000 0.806 106 E CB -0.124 29.537 29.700 -0.066 0.000 0.750 106 E HN 0.529 nan 8.360 nan 0.000 0.458 107 L N 0.930 122.132 121.223 -0.036 0.000 2.141 107 L HA -0.163 4.157 4.340 -0.033 0.000 0.209 107 L C 1.890 178.747 176.870 -0.022 0.000 1.094 107 L CA 0.697 55.529 54.840 -0.012 0.000 0.763 107 L CB -0.212 41.851 42.059 0.007 0.000 0.908 107 L HN 0.048 nan 8.230 nan 0.000 0.437 108 D N -0.338 120.044 120.400 -0.031 0.000 2.123 108 D HA -0.143 4.477 4.640 -0.033 0.000 0.200 108 D C 2.315 178.595 176.300 -0.034 0.000 0.976 108 D CA 0.741 54.724 54.000 -0.028 0.000 0.831 108 D CB -0.063 40.720 40.800 -0.028 0.000 0.974 108 D HN 0.042 nan 8.370 nan 0.000 0.469 109 R N 0.633 121.108 120.500 -0.041 0.000 2.075 109 R HA 0.010 4.330 4.340 -0.033 0.000 0.232 109 R C 1.983 178.243 176.300 -0.067 0.000 1.126 109 R CA 0.827 56.899 56.100 -0.046 0.000 0.963 109 R CB -0.356 29.917 30.300 -0.045 0.000 0.858 109 R HN 0.010 nan 8.270 nan 0.000 0.435 110 S N 0.754 116.404 115.700 -0.084 0.000 2.447 110 S HA -0.047 4.403 4.470 -0.033 0.000 0.233 110 S C 1.690 176.223 174.600 -0.110 0.000 1.006 110 S CA 0.772 58.893 58.200 -0.132 0.000 0.957 110 S CB 0.044 63.159 63.200 -0.142 0.000 0.773 110 S HN 0.325 nan 8.310 nan 0.000 0.507 111 K N 1.560 121.921 120.400 -0.065 0.000 2.007 111 K HA -0.053 4.247 4.320 -0.033 0.000 0.206 111 K C 1.927 178.501 176.600 -0.043 0.000 1.047 111 K CA 1.042 57.301 56.287 -0.047 0.000 0.937 111 K CB -0.102 32.383 32.500 -0.025 0.000 0.718 111 K HN 0.161 nan 8.250 nan 0.000 0.438 112 K N 0.769 121.147 120.400 -0.037 0.000 2.077 112 K HA -0.215 4.085 4.320 -0.033 0.000 0.213 112 K C 2.181 178.767 176.600 -0.023 0.000 1.051 112 K CA 2.026 58.298 56.287 -0.025 0.000 0.929 112 K CB -0.372 32.115 32.500 -0.021 0.000 0.715 112 K HN 0.163 nan 8.250 nan 0.000 0.451 113 L N 0.658 121.854 121.223 -0.044 0.000 1.955 113 L HA -0.224 4.096 4.340 -0.033 0.000 0.213 113 L C 2.589 179.447 176.870 -0.021 0.000 1.072 113 L CA 1.344 56.161 54.840 -0.038 0.000 0.755 113 L CB -0.627 41.369 42.059 -0.104 0.000 0.888 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 I N -0.234 120.306 120.570 -0.050 0.000 2.315 114 I HA -0.337 3.813 4.170 -0.033 0.000 0.251 114 I C 2.437 178.552 176.117 -0.004 0.000 1.125 114 I CA 1.545 62.827 61.300 -0.029 0.000 1.392 114 I CB 0.025 37.992 38.000 -0.056 0.000 1.065 114 I HN 0.379 nan 8.210 nan 0.000 0.424 115 E N 0.379 120.575 120.200 -0.006 0.000 2.016 115 E HA -0.284 4.046 4.350 -0.033 0.000 0.190 115 E C 2.089 178.706 176.600 0.029 0.000 0.985 115 E CA 1.203 57.607 56.400 0.007 0.000 0.802 115 E CB -0.107 29.593 29.700 0.000 0.000 0.762 115 E HN 0.245 nan 8.360 nan 0.000 0.448 116 K N 1.303 121.718 120.400 0.025 0.000 2.034 116 K HA -0.226 4.074 4.320 -0.033 0.000 0.214 116 K C 1.857 178.493 176.600 0.061 0.000 1.051 116 K CA 1.738 58.047 56.287 0.037 0.000 0.931 116 K CB -0.547 31.970 32.500 0.029 0.000 0.715 116 K HN 0.134 nan 8.250 nan 0.000 0.446 117 A N 0.496 123.359 122.820 0.072 0.000 1.841 117 A HA -0.171 4.129 4.320 -0.033 0.000 0.216 117 A C 2.091 179.783 177.584 0.180 0.000 1.199 117 A CA 1.851 53.954 52.037 0.111 0.000 0.621 117 A CB -1.046 18.023 19.000 0.115 0.000 0.835 117 A HN 0.355 nan 8.150 nan 0.000 0.445 118 L N -0.076 121.242 121.223 0.159 0.000 2.351 118 L HA -0.113 4.207 4.340 -0.033 0.000 0.220 118 L C 2.580 179.588 176.870 0.229 0.000 1.127 118 L CA 2.179 57.130 54.840 0.184 0.000 0.786 118 L CB -0.574 41.493 42.059 0.014 0.000 0.914 118 L HN 0.493 nan 8.230 nan 0.000 0.443 119 S N -1.891 113.901 115.700 0.153 0.000 2.444 119 S HA -0.052 4.398 4.470 -0.033 0.000 0.223 119 S C 1.600 176.263 174.600 0.106 0.000 1.054 119 S CA 0.420 58.692 58.200 0.119 0.000 0.947 119 S CB -0.121 63.118 63.200 0.065 0.000 0.850 119 S HN 0.405 nan 8.310 nan 0.000 0.527 120 D N 2.251 122.696 120.400 0.076 0.000 2.106 120 D HA -0.084 4.536 4.640 -0.033 0.000 0.191 120 D C 1.682 177.979 176.300 -0.006 0.000 0.997 120 D CA 1.201 55.221 54.000 0.033 0.000 0.834 120 D CB -0.527 40.288 40.800 0.025 0.000 0.956 120 D HN 0.483 nan 8.370 nan 0.000 0.448 121 N N -0.832 117.859 118.700 -0.016 0.000 2.457 121 N HA -0.011 4.709 4.740 -0.033 0.000 0.180 121 N C 0.124 175.327 175.510 -0.511 0.000 1.050 121 N CA 0.439 53.333 53.050 -0.259 0.000 0.906 121 N CB 0.524 38.821 38.487 -0.318 0.000 0.968 121 N HN 0.173 nan 8.380 nan 0.000 0.445 122 F N 0.000 119.952 119.950 0.003 0.000 2.286 122 F HA 0.000 4.507 4.527 -0.033 0.000 0.279 122 F CA 0.000 58.001 58.000 0.002 0.000 1.383 122 F CB 0.000 39.001 39.000 0.002 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574