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 2qas_1_A DATA FIRST_RESID 6 DATA SEQUENCE PPEDLMQYEA MAQDALRGVV KAALKKAAAP GGLPEPHHLY ITFKTKAAGV DATA SEQUENCE SGPQDLLSKY PDEMTIVLQH QYWDLAPGET FFSVTLKFGG QPKRLSVPYA DATA SEQUENCE ALTRFYDPSV QFALQFSAPE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.310 177.300 0.017 0.000 1.155 6 P CA 0.000 63.108 63.100 0.014 0.000 0.800 6 P CB 0.000 31.707 31.700 0.012 0.000 0.726 7 P HA 0.539 nan 4.420 nan 0.000 0.301 7 P C -0.914 176.402 177.300 0.026 0.000 1.337 7 P CA -0.391 62.723 63.100 0.023 0.000 0.889 7 P CB 1.703 33.420 31.700 0.028 0.000 1.050 8 E N 0.922 121.133 120.200 0.019 0.000 2.417 8 E HA 0.067 4.417 4.350 -0.001 0.000 0.261 8 E C -0.042 176.568 176.600 0.016 0.000 1.000 8 E CA 0.304 56.713 56.400 0.015 0.000 0.919 8 E CB 0.146 29.850 29.700 0.008 0.000 0.955 8 E HN 0.262 nan 8.360 nan 0.000 0.455 9 D N 3.795 124.204 120.400 0.016 0.000 2.393 9 D HA 0.059 4.699 4.640 -0.001 0.000 0.232 9 D C 0.383 176.656 176.300 -0.044 0.000 1.192 9 D CA -0.093 53.911 54.000 0.006 0.000 0.882 9 D CB 0.517 41.337 40.800 0.034 0.000 1.038 9 D HN 0.450 nan 8.370 nan 0.000 0.499 10 L N 2.608 123.797 121.223 -0.057 0.000 2.552 10 L HA -0.008 4.332 4.340 -0.001 0.000 0.227 10 L C 1.941 178.724 176.870 -0.145 0.000 1.146 10 L CA 0.296 55.091 54.840 -0.075 0.000 0.858 10 L CB -0.144 41.885 42.059 -0.050 0.000 0.969 10 L HN 0.376 nan 8.230 nan 0.000 0.451 11 M N -0.721 118.721 119.600 -0.263 0.000 2.510 11 M HA 0.033 4.513 4.480 -0.001 0.000 0.256 11 M C 0.585 176.616 176.300 -0.449 0.000 1.132 11 M CA 0.489 55.493 55.300 -0.493 0.000 1.105 11 M CB -0.245 31.693 32.600 -1.102 0.000 1.375 11 M HN 0.246 nan 8.290 nan 0.000 0.477 12 Q N -0.546 119.093 119.800 -0.268 0.000 2.452 12 Q HA -0.244 4.095 4.340 -0.001 0.000 0.318 12 Q C 0.203 176.150 176.000 -0.089 0.000 1.386 12 Q CA 0.379 56.110 55.803 -0.120 0.000 0.872 12 Q CB -2.610 26.083 28.738 -0.076 0.000 1.151 12 Q HN 0.505 nan 8.270 nan 0.000 0.417 13 Y N 0.123 120.433 120.300 0.017 0.000 2.165 13 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 13 Y C 2.489 178.402 175.900 0.022 0.000 1.155 13 Y CA 1.389 59.500 58.100 0.018 0.000 1.164 13 Y CB 0.059 38.527 38.460 0.014 0.000 0.978 13 Y HN 0.309 nan 8.280 nan 0.000 0.513 14 E N 0.478 120.784 120.200 0.177 0.000 2.110 14 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 14 E C 2.179 178.834 176.600 0.092 0.000 0.988 14 E CA 1.255 57.722 56.400 0.112 0.000 0.804 14 E CB -0.364 29.385 29.700 0.082 0.000 0.745 14 E HN 0.380 nan 8.360 nan 0.000 0.458 15 A N -0.005 122.860 122.820 0.075 0.000 1.898 15 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 15 A C 2.268 179.897 177.584 0.076 0.000 1.181 15 A CA 1.650 53.727 52.037 0.067 0.000 0.620 15 A CB -0.479 18.546 19.000 0.041 0.000 0.819 15 A HN 0.309 nan 8.150 nan 0.000 0.442 16 M N -0.448 119.196 119.600 0.074 0.000 2.213 16 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 16 M C 2.397 178.754 176.300 0.095 0.000 1.062 16 M CA 1.272 56.619 55.300 0.079 0.000 1.105 16 M CB -0.327 32.325 32.600 0.086 0.000 1.385 16 M HN 0.473 nan 8.290 nan 0.000 0.417 17 A N -0.472 122.413 122.820 0.109 0.000 1.968 17 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 17 A C 1.992 179.643 177.584 0.112 0.000 1.169 17 A CA 1.407 53.503 52.037 0.098 0.000 0.638 17 A CB -0.465 18.588 19.000 0.087 0.000 0.812 17 A HN 0.395 nan 8.150 nan 0.000 0.446 18 Q N 0.361 120.237 119.800 0.127 0.000 2.046 18 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 18 Q C 1.452 177.589 176.000 0.228 0.000 0.975 18 Q CA 1.976 57.896 55.803 0.195 0.000 0.836 18 Q CB -0.162 28.684 28.738 0.181 0.000 0.896 18 Q HN 0.646 nan 8.270 nan 0.000 0.428 19 D N -0.313 120.170 120.400 0.137 0.000 2.097 19 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 19 D C 1.674 178.015 176.300 0.069 0.000 0.989 19 D CA 1.374 55.426 54.000 0.087 0.000 0.827 19 D CB -0.338 40.497 40.800 0.058 0.000 0.966 19 D HN 0.362 nan 8.370 nan 0.000 0.456 20 A N 1.185 124.050 122.820 0.074 0.000 1.917 20 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 20 A C 2.410 180.033 177.584 0.064 0.000 1.182 20 A CA 1.158 53.226 52.037 0.051 0.000 0.633 20 A CB -0.894 18.139 19.000 0.055 0.000 0.819 20 A HN 0.221 nan 8.150 nan 0.000 0.448 21 L N -1.441 119.868 121.223 0.143 0.000 2.291 21 L HA -0.097 4.243 4.340 -0.001 0.000 0.214 21 L C 2.693 179.738 176.870 0.291 0.000 1.120 21 L CA 0.737 55.710 54.840 0.223 0.000 0.799 21 L CB -0.382 41.835 42.059 0.263 0.000 0.925 21 L HN 0.363 nan 8.230 nan 0.000 0.446 22 R N 0.022 120.614 120.500 0.155 0.000 2.152 22 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 22 R C 2.286 178.448 176.300 -0.231 0.000 1.117 22 R CA 1.082 57.038 56.100 -0.240 0.000 0.981 22 R CB -0.546 29.564 30.300 -0.318 0.000 0.870 22 R HN 0.402 nan 8.270 nan 0.000 0.451 23 G N 0.223 108.928 108.800 -0.157 0.000 2.470 23 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.220 23 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.220 23 G C 1.351 176.108 174.900 -0.238 0.000 1.121 23 G CA 0.363 45.326 45.100 -0.227 0.000 0.766 23 G HN 0.132 nan 8.290 nan 0.000 0.553 24 V N 0.376 120.187 119.914 -0.172 0.000 2.453 24 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 24 V C 2.935 178.797 176.094 -0.387 0.000 1.048 24 V CA 1.159 63.332 62.300 -0.212 0.000 1.049 24 V CB 0.008 31.770 31.823 -0.102 0.000 0.672 24 V HN 0.259 nan 8.190 nan 0.000 0.457 25 V N 0.384 120.022 119.914 -0.459 0.000 2.295 25 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 25 V C 2.425 178.268 176.094 -0.418 0.000 1.049 25 V CA 2.458 64.400 62.300 -0.596 0.000 1.024 25 V CB -0.699 30.902 31.823 -0.370 0.000 0.648 25 V HN 0.593 nan 8.190 nan 0.000 0.447 26 K N 0.571 120.660 120.400 -0.519 0.000 2.063 26 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 26 K C 2.112 178.510 176.600 -0.336 0.000 1.048 26 K CA 1.698 57.625 56.287 -0.600 0.000 0.928 26 K CB -0.333 31.595 32.500 -0.953 0.000 0.713 26 K HN 0.415 nan 8.250 nan 0.000 0.442 27 A N 0.826 123.468 122.820 -0.297 0.000 1.930 27 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 27 A C 2.287 179.761 177.584 -0.184 0.000 1.175 27 A CA 1.528 53.439 52.037 -0.211 0.000 0.627 27 A CB -0.625 18.261 19.000 -0.190 0.000 0.815 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 A N -0.205 122.488 122.820 -0.212 0.000 1.930 28 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 28 A C 2.056 179.573 177.584 -0.111 0.000 1.175 28 A CA 1.298 53.250 52.037 -0.142 0.000 0.627 28 A CB -0.530 18.412 19.000 -0.098 0.000 0.815 28 A HN 0.453 nan 8.150 nan 0.000 0.443 29 L N -0.914 120.217 121.223 -0.154 0.000 2.275 29 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 29 L C 2.354 179.164 176.870 -0.100 0.000 1.119 29 L CA 1.080 55.824 54.840 -0.160 0.000 0.790 29 L CB -0.282 41.626 42.059 -0.252 0.000 0.919 29 L HN 0.368 nan 8.230 nan 0.000 0.443 30 K N 0.005 120.348 120.400 -0.096 0.000 2.167 30 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 30 K C 1.985 178.555 176.600 -0.050 0.000 1.052 30 K CA 0.729 56.977 56.287 -0.065 0.000 0.956 30 K CB 0.145 32.599 32.500 -0.077 0.000 0.735 30 K HN 0.258 nan 8.250 nan 0.000 0.451 31 K N 0.404 120.766 120.400 -0.064 0.000 2.155 31 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 31 K C 2.038 178.625 176.600 -0.021 0.000 1.052 31 K CA 0.941 57.198 56.287 -0.050 0.000 0.948 31 K CB 0.070 32.526 32.500 -0.075 0.000 0.728 31 K HN 0.053 nan 8.250 nan 0.000 0.448 32 A N 1.236 124.044 122.820 -0.019 0.000 2.014 32 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 32 A C 2.172 179.807 177.584 0.086 0.000 1.163 32 A CA 1.358 53.413 52.037 0.029 0.000 0.652 32 A CB -0.268 18.709 19.000 -0.039 0.000 0.808 32 A HN 0.278 nan 8.150 nan 0.000 0.449 33 A N -0.509 122.337 122.820 0.044 0.000 2.169 33 A HA 0.584 4.904 4.320 -0.001 0.000 0.212 33 A C 1.336 178.944 177.584 0.040 0.000 1.153 33 A CA 0.628 52.703 52.037 0.064 0.000 0.756 33 A CB -0.690 18.334 19.000 0.040 0.000 0.813 33 A HN 0.876 nan 8.150 nan 0.000 0.471 34 A N 1.845 124.678 122.820 0.021 0.000 2.477 34 A HA 0.483 4.803 4.320 -0.001 0.000 0.246 34 A C -2.081 175.510 177.584 0.012 0.000 1.078 34 A CA -1.175 50.868 52.037 0.009 0.000 0.770 34 A CB -0.369 18.629 19.000 -0.003 0.000 1.011 34 A HN 0.305 nan 8.150 nan 0.000 0.494 35 P HA 0.111 nan 4.420 nan 0.000 0.258 35 P C 0.835 178.133 177.300 -0.002 0.000 1.187 35 P CA 1.573 64.674 63.100 0.003 0.000 0.767 35 P CB 0.421 32.123 31.700 0.004 0.000 0.770 36 G N 2.157 110.951 108.800 -0.010 0.000 2.284 36 G HA2 0.078 4.038 3.960 -0.001 0.000 0.201 36 G HA3 0.078 4.038 3.960 -0.001 0.000 0.201 36 G C 0.496 175.390 174.900 -0.010 0.000 0.998 36 G CA 0.156 45.249 45.100 -0.012 0.000 0.651 36 G HN 0.943 nan 8.290 nan 0.000 0.489 37 G N -0.356 108.446 108.800 0.003 0.000 2.642 37 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.231 37 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.231 37 G C 0.145 175.075 174.900 0.050 0.000 1.338 37 G CA -0.114 45.011 45.100 0.042 0.000 0.883 37 G HN 1.260 nan 8.290 nan 0.000 0.570 38 L N 2.323 123.594 121.223 0.081 0.000 2.452 38 L HA 0.393 4.732 4.340 -0.001 0.000 0.267 38 L C -1.216 175.696 176.870 0.070 0.000 1.188 38 L CA -1.308 53.570 54.840 0.064 0.000 0.821 38 L CB 0.616 42.729 42.059 0.090 0.000 1.102 38 L HN 0.511 nan 8.230 nan 0.000 0.470 39 P HA 0.091 nan 4.420 nan 0.000 0.286 39 P C -0.824 176.577 177.300 0.168 0.000 1.321 39 P CA -0.575 62.585 63.100 0.100 0.000 0.790 39 P CB 0.503 32.254 31.700 0.085 0.000 0.897 40 E N 5.991 126.249 120.200 0.097 0.000 2.459 40 E HA -0.017 4.332 4.350 -0.001 0.000 0.264 40 E C -1.626 174.990 176.600 0.027 0.000 1.055 40 E CA -1.128 55.312 56.400 0.065 0.000 0.957 40 E CB -0.308 29.413 29.700 0.034 0.000 0.952 40 E HN 0.412 nan 8.360 nan 0.000 0.448 41 P HA 0.044 nan 4.420 nan 0.000 0.256 41 P C -0.356 176.963 177.300 0.032 0.000 1.384 41 P CA -0.132 62.949 63.100 -0.032 0.000 0.879 41 P CB 0.046 31.716 31.700 -0.050 0.000 1.403 42 H N 2.584 121.706 119.070 0.087 0.000 2.964 42 H HA 0.094 4.649 4.556 -0.001 0.000 0.328 42 H C 0.809 176.208 175.328 0.120 0.000 1.030 42 H CA 0.887 56.971 56.048 0.060 0.000 1.445 42 H CB 0.434 30.194 29.762 -0.003 0.000 1.449 42 H HN 0.451 nan 8.280 nan 0.000 0.581 43 H N 1.337 120.415 119.070 0.012 0.000 3.016 43 H HA 0.457 5.013 4.556 -0.001 0.000 0.362 43 H C -1.291 173.969 175.328 -0.113 0.000 1.233 43 H CA -1.020 54.978 56.048 -0.084 0.000 1.124 43 H CB 1.030 30.701 29.762 -0.152 0.000 1.850 43 H HN 0.357 nan 8.280 nan 0.000 0.549 44 L N 1.274 122.388 121.223 -0.182 0.000 2.354 44 L HA 0.451 4.791 4.340 -0.001 0.000 0.269 44 L C -1.251 175.440 176.870 -0.298 0.000 1.005 44 L CA -1.056 53.617 54.840 -0.278 0.000 0.819 44 L CB 1.793 43.729 42.059 -0.205 0.000 1.311 44 L HN 0.445 nan 8.230 nan 0.000 0.423 45 Y N 2.788 122.931 120.300 -0.262 0.000 2.328 45 Y HA 0.486 5.036 4.550 -0.001 0.000 0.333 45 Y C -0.211 175.675 175.900 -0.023 0.000 0.958 45 Y CA -0.671 57.385 58.100 -0.074 0.000 1.167 45 Y CB 1.557 40.025 38.460 0.014 0.000 1.151 45 Y HN 0.237 nan 8.280 nan 0.000 0.470 46 I N 3.661 124.343 120.570 0.188 0.000 2.378 46 I HA 0.366 4.535 4.170 -0.001 0.000 0.291 46 I C -0.079 176.266 176.117 0.381 0.000 0.992 46 I CA -0.602 60.892 61.300 0.323 0.000 1.154 46 I CB 1.540 39.745 38.000 0.341 0.000 1.315 46 I HN 0.496 nan 8.210 nan 0.000 0.448 47 T N 7.293 122.079 114.554 0.386 0.000 2.807 47 T HA 0.742 5.091 4.350 -0.001 0.000 0.279 47 T C -0.488 174.446 174.700 0.391 0.000 0.993 47 T CA -0.368 61.913 62.100 0.303 0.000 0.970 47 T CB 1.276 70.257 68.868 0.188 0.000 0.950 47 T HN 0.407 nan 8.240 nan 0.000 0.441 48 F N -0.345 119.680 119.950 0.126 0.000 2.643 48 F HA 0.847 5.374 4.527 -0.001 0.000 0.314 48 F C -0.808 175.034 175.800 0.070 0.000 1.096 48 F CA -1.816 56.246 58.000 0.104 0.000 0.953 48 F CB 1.249 40.301 39.000 0.088 0.000 1.345 48 F HN 0.175 nan 8.300 nan 0.000 0.468 49 K N 1.137 121.640 120.400 0.171 0.000 2.310 49 K HA 0.346 4.665 4.320 -0.001 0.000 0.290 49 K C 0.670 177.342 176.600 0.120 0.000 1.077 49 K CA 0.150 56.474 56.287 0.061 0.000 0.922 49 K CB 0.834 33.392 32.500 0.096 0.000 1.057 49 K HN 0.801 nan 8.250 nan 0.000 0.479 50 T N 3.371 117.904 114.554 -0.034 0.000 2.833 50 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 50 T C 0.918 175.676 174.700 0.096 0.000 1.054 50 T CA 1.370 63.507 62.100 0.060 0.000 1.135 50 T CB 0.005 68.870 68.868 -0.006 0.000 0.869 50 T HN 0.517 nan 8.240 nan 0.000 0.466 51 K N 0.832 121.266 120.400 0.057 0.000 2.400 51 K HA 0.370 4.690 4.320 -0.001 0.000 0.194 51 K C 0.944 177.569 176.600 0.041 0.000 1.033 51 K CA -0.254 56.057 56.287 0.041 0.000 1.021 51 K CB 0.170 32.685 32.500 0.025 0.000 0.808 51 K HN 0.262 nan 8.250 nan 0.000 0.505 52 A N 1.867 124.724 122.820 0.063 0.000 2.587 52 A HA 0.250 4.570 4.320 -0.001 0.000 0.233 52 A C 0.433 178.028 177.584 0.020 0.000 1.049 52 A CA 0.138 52.205 52.037 0.050 0.000 0.754 52 A CB 0.014 19.061 19.000 0.078 0.000 0.977 52 A HN 0.341 nan 8.150 nan 0.000 0.509 53 A N 1.264 124.085 122.820 0.002 0.000 2.448 53 A HA 0.507 4.827 4.320 -0.001 0.000 0.239 53 A C 1.792 179.344 177.584 -0.054 0.000 1.080 53 A CA 0.807 52.830 52.037 -0.024 0.000 0.779 53 A CB -0.529 18.458 19.000 -0.022 0.000 1.026 53 A HN 2.803 nan 8.150 nan 0.000 0.499 54 G N -1.060 107.686 108.800 -0.091 0.000 2.284 54 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.247 54 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.247 54 G C 0.701 175.475 174.900 -0.211 0.000 1.012 54 G CA 0.815 45.816 45.100 -0.164 0.000 0.618 54 G HN 2.372 nan 8.290 nan 0.000 0.521 55 V N 1.429 121.261 119.914 -0.138 0.000 2.498 55 V HA 0.814 4.934 4.120 -0.001 0.000 0.279 55 V C 0.164 176.191 176.094 -0.112 0.000 1.048 55 V CA 0.559 62.771 62.300 -0.147 0.000 0.967 55 V CB 1.529 33.327 31.823 -0.042 0.000 0.988 55 V HN 1.486 nan 8.190 nan 0.000 0.473 56 S N 3.923 119.538 115.700 -0.141 0.000 2.568 56 S HA 1.033 5.503 4.470 -0.001 0.000 0.293 56 S C -0.118 174.442 174.600 -0.066 0.000 1.089 56 S CA -0.159 57.983 58.200 -0.097 0.000 0.945 56 S CB 1.705 64.831 63.200 -0.123 0.000 1.077 56 S HN 1.980 nan 8.310 nan 0.000 0.485 57 G N 0.377 109.154 108.800 -0.037 0.000 2.451 57 G HA2 0.595 4.555 3.960 -0.001 0.000 0.292 57 G HA3 0.595 4.555 3.960 -0.001 0.000 0.292 57 G C -3.612 171.271 174.900 -0.029 0.000 1.427 57 G CA -0.971 44.115 45.100 -0.024 0.000 0.792 57 G HN 0.610 nan 8.290 nan 0.000 0.498 58 P HA 0.139 nan 4.420 nan 0.000 0.265 58 P C 0.806 178.082 177.300 -0.041 0.000 1.193 58 P CA -0.000 63.075 63.100 -0.041 0.000 0.765 58 P CB 1.022 32.687 31.700 -0.059 0.000 0.823 59 Q N 2.362 122.144 119.800 -0.030 0.000 2.112 59 Q HA -0.251 4.089 4.340 -0.001 0.000 0.206 59 Q C 1.520 177.501 176.000 -0.032 0.000 0.987 59 Q CA 1.983 57.770 55.803 -0.026 0.000 0.858 59 Q CB -0.105 28.620 28.738 -0.022 0.000 0.905 59 Q HN 0.599 nan 8.270 nan 0.000 0.420 60 D N 0.207 120.585 120.400 -0.038 0.000 2.092 60 D HA -0.228 4.412 4.640 -0.001 0.000 0.193 60 D C 2.000 178.264 176.300 -0.061 0.000 0.994 60 D CA 1.080 55.054 54.000 -0.045 0.000 0.828 60 D CB -0.560 40.217 40.800 -0.039 0.000 0.963 60 D HN 0.279 nan 8.370 nan 0.000 0.450 61 L N 0.898 122.072 121.223 -0.083 0.000 1.989 61 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 61 L C 2.592 179.461 176.870 -0.002 0.000 1.071 61 L CA 1.418 56.196 54.840 -0.104 0.000 0.749 61 L CB -0.834 41.064 42.059 -0.267 0.000 0.890 61 L HN 0.042 nan 8.230 nan 0.000 0.431 62 L N -0.943 120.282 121.223 0.003 0.000 2.079 62 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 62 L C 2.419 179.303 176.870 0.024 0.000 1.081 62 L CA 1.458 56.327 54.840 0.048 0.000 0.752 62 L CB -0.801 41.276 42.059 0.029 0.000 0.896 62 L HN 0.286 nan 8.230 nan 0.000 0.433 63 S N -0.549 115.139 115.700 -0.020 0.000 2.423 63 S HA -0.191 4.279 4.470 -0.001 0.000 0.231 63 S C 1.944 176.486 174.600 -0.097 0.000 1.014 63 S CA 1.137 59.310 58.200 -0.045 0.000 0.965 63 S CB -0.122 63.050 63.200 -0.047 0.000 0.785 63 S HN 0.350 nan 8.310 nan 0.000 0.495 64 K N 0.195 120.499 120.400 -0.160 0.000 2.155 64 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 64 K C -0.558 175.694 176.600 -0.580 0.000 1.052 64 K CA 0.897 56.960 56.287 -0.373 0.000 0.948 64 K CB 0.052 32.272 32.500 -0.466 0.000 0.728 64 K HN 0.327 nan 8.250 nan 0.000 0.448 65 Y N 1.289 121.564 120.300 -0.042 0.000 2.919 65 Y HA 0.215 4.765 4.550 -0.000 0.000 0.341 65 Y C -1.777 174.086 175.900 -0.061 0.000 1.045 65 Y CA -2.734 55.334 58.100 -0.055 0.000 1.218 65 Y CB 1.203 39.615 38.460 -0.080 0.000 1.137 65 Y HN 0.095 nan 8.280 nan 0.000 0.577 66 P HA -0.253 nan 4.420 nan 0.000 0.214 66 P C 0.526 177.837 177.300 0.017 0.000 1.172 66 P CA 2.511 65.618 63.100 0.011 0.000 0.925 66 P CB 0.635 32.332 31.700 -0.005 0.000 0.793 67 D N -1.634 118.776 120.400 0.016 0.000 3.105 67 D HA 0.033 4.673 4.640 -0.001 0.000 0.291 67 D C 0.699 176.971 176.300 -0.047 0.000 1.218 67 D CA 0.459 54.458 54.000 -0.002 0.000 1.029 67 D CB -0.588 40.215 40.800 0.006 0.000 1.207 67 D HN 0.070 nan 8.370 nan 0.000 0.437 68 E N 0.210 120.381 120.200 -0.047 0.000 2.248 68 E HA 0.498 4.848 4.350 -0.001 0.000 0.272 68 E C -0.527 175.940 176.600 -0.222 0.000 1.008 68 E CA -0.484 55.839 56.400 -0.129 0.000 0.856 68 E CB 2.464 32.133 29.700 -0.053 0.000 1.120 68 E HN 0.303 nan 8.360 nan 0.000 0.397 69 M N 1.039 120.351 119.600 -0.480 0.000 2.294 69 M HA 0.220 4.699 4.480 -0.001 0.000 0.280 69 M C -1.558 174.488 176.300 -0.424 0.000 1.085 69 M CA -0.192 54.742 55.300 -0.609 0.000 0.969 69 M CB 2.072 34.137 32.600 -0.892 0.000 1.770 69 M HN 0.273 nan 8.290 nan 0.000 0.485 70 T N 5.751 120.195 114.554 -0.184 0.000 2.859 70 T HA 0.776 5.125 4.350 -0.001 0.000 0.281 70 T C -0.542 174.209 174.700 0.085 0.000 1.005 70 T CA -0.583 61.544 62.100 0.044 0.000 1.025 70 T CB 1.065 69.999 68.868 0.111 0.000 0.977 70 T HN 0.632 nan 8.240 nan 0.000 0.458 71 I N -0.352 120.318 120.570 0.166 0.000 2.730 71 I HA 0.875 5.044 4.170 -0.001 0.000 0.298 71 I C -1.037 175.040 176.117 -0.067 0.000 1.089 71 I CA -1.318 60.040 61.300 0.096 0.000 1.041 71 I CB 2.029 40.153 38.000 0.207 0.000 1.235 71 I HN 0.387 nan 8.210 nan 0.000 0.423 72 V N 6.490 126.276 119.914 -0.212 0.000 2.555 72 V HA 0.543 4.662 4.120 -0.001 0.000 0.302 72 V C -0.692 175.202 176.094 -0.334 0.000 1.038 72 V CA -0.590 61.420 62.300 -0.484 0.000 0.887 72 V CB 1.864 33.274 31.823 -0.688 0.000 0.991 72 V HN 0.683 nan 8.190 nan 0.000 0.434 73 L N 6.843 127.834 121.223 -0.386 0.000 2.313 73 L HA 0.553 4.892 4.340 -0.001 0.000 0.273 73 L C 0.235 176.932 176.870 -0.288 0.000 1.028 73 L CA 0.141 54.687 54.840 -0.491 0.000 0.871 73 L CB 1.229 42.848 42.059 -0.733 0.000 1.242 73 L HN 0.898 nan 8.230 nan 0.000 0.434 74 Q N 0.416 120.147 119.800 -0.114 0.000 1.841 74 Q HA 0.081 4.420 4.340 -0.001 0.000 0.150 74 Q C 0.682 176.556 176.000 -0.210 0.000 0.511 74 Q CA -0.165 55.516 55.803 -0.204 0.000 0.798 74 Q CB 0.392 28.821 28.738 -0.515 0.000 0.961 74 Q HN 0.707 nan 8.270 nan 0.000 0.280 75 H N -0.118 118.922 119.070 -0.050 0.000 2.582 75 H HA 0.310 4.866 4.556 -0.001 0.000 0.269 75 H C -0.082 175.113 175.328 -0.223 0.000 0.962 75 H CA 0.259 56.237 56.048 -0.116 0.000 1.230 75 H CB 0.786 30.496 29.762 -0.087 0.000 1.445 75 H HN 0.102 nan 8.280 nan 0.000 0.528 76 Q N 1.058 120.781 119.800 -0.128 0.000 3.090 76 Q HA 0.236 4.576 4.340 -0.001 0.000 0.241 76 Q C -1.687 173.988 176.000 -0.542 0.000 0.958 76 Q CA -0.664 54.887 55.803 -0.420 0.000 0.715 76 Q CB 1.198 29.923 28.738 -0.021 0.000 1.298 76 Q HN 0.396 nan 8.270 nan 0.000 0.468 77 Y N -1.442 118.145 120.300 -1.188 0.000 2.521 77 Y HA 0.732 5.282 4.550 -0.001 0.000 0.332 77 Y C -1.974 173.408 175.900 -0.863 0.000 1.121 77 Y CA -1.123 56.561 58.100 -0.692 0.000 1.037 77 Y CB 1.319 39.605 38.460 -0.290 0.000 1.330 77 Y HN 0.218 nan 8.280 nan 0.000 0.452 78 W N 2.482 123.850 121.300 0.114 0.000 2.962 78 W HA 0.307 4.966 4.660 -0.000 0.000 0.341 78 W C -0.770 175.816 176.519 0.112 0.000 1.155 78 W CA -0.761 56.598 57.345 0.025 0.000 1.165 78 W CB 1.904 31.372 29.460 0.012 0.000 1.435 78 W HN 0.781 nan 8.180 nan 0.000 0.546 79 D N 1.866 122.432 120.400 0.277 0.000 2.704 79 D HA -0.223 4.416 4.640 -0.001 0.000 0.232 79 D C -0.283 176.142 176.300 0.209 0.000 1.183 79 D CA 0.710 54.835 54.000 0.208 0.000 0.647 79 D CB -1.162 39.756 40.800 0.196 0.000 1.013 79 D HN 0.108 nan 8.370 nan 0.000 0.415 80 L N 0.223 121.584 121.223 0.230 0.000 2.477 80 L HA 0.336 4.675 4.340 -0.001 0.000 0.272 80 L C 0.160 177.119 176.870 0.148 0.000 1.157 80 L CA -0.138 54.834 54.840 0.221 0.000 0.889 80 L CB 0.735 42.936 42.059 0.238 0.000 1.158 80 L HN 0.210 nan 8.230 nan 0.000 0.473 81 A N 8.026 130.931 122.820 0.142 0.000 2.536 81 A HA 0.630 4.950 4.320 -0.001 0.000 0.329 81 A C -2.562 175.052 177.584 0.050 0.000 1.321 81 A CA -1.113 50.970 52.037 0.078 0.000 0.804 81 A CB 0.243 19.282 19.000 0.064 0.000 1.126 81 A HN 0.607 nan 8.150 nan 0.000 0.480 82 P HA 0.249 nan 4.420 nan 0.000 0.274 82 P C 0.609 177.895 177.300 -0.022 0.000 1.504 82 P CA 0.419 63.562 63.100 0.072 0.000 1.011 82 P CB 1.070 32.813 31.700 0.071 0.000 1.366 83 G N 3.280 111.953 108.800 -0.212 0.000 2.570 83 G HA2 0.025 3.985 3.960 -0.001 0.000 0.276 83 G HA3 0.025 3.985 3.960 -0.001 0.000 0.276 83 G C 0.817 175.686 174.900 -0.052 0.000 1.346 83 G CA -0.250 44.683 45.100 -0.277 0.000 1.034 83 G HN 0.340 nan 8.290 nan 0.000 0.512 84 E N -0.956 119.224 120.200 -0.034 0.000 2.230 84 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 84 E C 2.422 179.136 176.600 0.190 0.000 0.987 84 E CA 1.533 57.964 56.400 0.051 0.000 0.841 84 E CB 0.122 29.832 29.700 0.016 0.000 0.783 84 E HN 0.585 nan 8.360 nan 0.000 0.481 85 T N -2.073 112.605 114.554 0.207 0.000 2.985 85 T HA 0.220 4.570 4.350 -0.001 0.000 0.254 85 T C 0.412 175.266 174.700 0.257 0.000 1.021 85 T CA -0.395 61.897 62.100 0.321 0.000 0.957 85 T CB -0.075 68.944 68.868 0.252 0.000 1.047 85 T HN 0.099 nan 8.240 nan 0.000 0.511 86 F N 0.631 120.521 119.950 -0.100 0.000 2.741 86 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 86 F C -2.081 173.532 175.800 -0.312 0.000 1.149 86 F CA -2.641 55.039 58.000 -0.533 0.000 0.930 86 F CB 0.860 39.652 39.000 -0.346 0.000 1.312 86 F HN 0.054 nan 8.300 nan 0.000 0.450 87 F N 0.608 120.295 119.950 -0.438 0.000 2.577 87 F HA 0.914 5.441 4.527 -0.000 0.000 0.318 87 F C -0.904 174.896 175.800 -0.001 0.000 1.065 87 F CA -1.011 56.834 58.000 -0.259 0.000 0.929 87 F CB 1.780 40.687 39.000 -0.157 0.000 1.237 87 F HN 0.777 nan 8.300 nan 0.000 0.468 88 S N 1.456 117.226 115.700 0.116 0.000 2.568 88 S HA 0.954 5.423 4.470 -0.001 0.000 0.293 88 S C -1.350 173.367 174.600 0.195 0.000 1.089 88 S CA -0.668 57.581 58.200 0.083 0.000 0.945 88 S CB 1.754 65.047 63.200 0.155 0.000 1.077 88 S HN 0.965 nan 8.310 nan 0.000 0.485 89 V N 0.490 120.511 119.914 0.178 0.000 3.178 89 V HA 0.593 4.712 4.120 -0.001 0.000 0.302 89 V C -0.584 175.661 176.094 0.250 0.000 1.262 89 V CA -0.837 61.611 62.300 0.247 0.000 1.030 89 V CB 2.089 34.080 31.823 0.280 0.000 1.074 89 V HN 1.001 nan 8.190 nan 0.000 0.438 90 T N 4.095 118.842 114.554 0.321 0.000 2.771 90 T HA 0.799 5.149 4.350 -0.001 0.000 0.281 90 T C -0.496 174.489 174.700 0.474 0.000 0.982 90 T CA -0.195 62.120 62.100 0.359 0.000 0.978 90 T CB 0.683 69.763 68.868 0.353 0.000 0.930 90 T HN 0.436 nan 8.240 nan 0.000 0.447 91 L N 2.103 123.570 121.223 0.408 0.000 2.277 91 L HA 0.654 4.993 4.340 -0.001 0.000 0.254 91 L C -0.169 176.822 176.870 0.201 0.000 1.044 91 L CA -1.298 53.723 54.840 0.301 0.000 0.842 91 L CB 2.027 44.131 42.059 0.075 0.000 1.422 91 L HN 0.317 nan 8.230 nan 0.000 0.422 92 K N 0.728 121.112 120.400 -0.026 0.000 2.270 92 K HA 0.620 4.940 4.320 -0.001 0.000 0.255 92 K C -1.780 174.593 176.600 -0.378 0.000 0.936 92 K CA -0.402 55.865 56.287 -0.033 0.000 0.809 92 K CB 1.823 34.383 32.500 0.101 0.000 1.131 92 K HN 0.215 nan 8.250 nan 0.000 0.427 93 F N 0.419 120.446 119.950 0.129 0.000 2.496 93 F HA 0.283 4.809 4.527 -0.000 0.000 0.341 93 F C 0.903 176.760 175.800 0.095 0.000 1.134 93 F CA -0.840 57.233 58.000 0.121 0.000 0.968 93 F CB 1.985 41.063 39.000 0.131 0.000 1.205 93 F HN 0.807 nan 8.300 nan 0.000 0.436 94 G N 1.699 110.616 108.800 0.196 0.000 2.323 94 G HA2 0.077 4.037 3.960 -0.001 0.000 0.292 94 G HA3 0.077 4.037 3.960 -0.001 0.000 0.292 94 G C 1.148 176.112 174.900 0.107 0.000 1.040 94 G CA 0.547 45.730 45.100 0.138 0.000 0.942 94 G HN 1.853 nan 8.290 nan 0.000 0.506 95 G N -1.959 106.895 108.800 0.090 0.000 2.189 95 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.267 95 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.267 95 G C 0.360 175.297 174.900 0.061 0.000 0.975 95 G CA 1.095 46.233 45.100 0.065 0.000 0.644 95 G HN 1.168 nan 8.290 nan 0.000 0.537 96 Q N 1.086 120.951 119.800 0.108 0.000 2.331 96 Q HA 0.357 4.696 4.340 -0.001 0.000 0.257 96 Q C -2.391 173.701 176.000 0.154 0.000 0.957 96 Q CA -1.833 54.034 55.803 0.107 0.000 0.923 96 Q CB 2.177 30.988 28.738 0.123 0.000 1.212 96 Q HN 0.360 nan 8.270 nan 0.000 0.443 97 P HA 0.143 nan 4.420 nan 0.000 0.271 97 P C -0.764 176.635 177.300 0.164 0.000 1.220 97 P CA -0.043 63.110 63.100 0.088 0.000 0.768 97 P CB 1.012 32.665 31.700 -0.078 0.000 0.848 98 K N 2.339 122.906 120.400 0.278 0.000 2.508 98 K HA 0.475 4.795 4.320 -0.001 0.000 0.260 98 K C -0.095 176.656 176.600 0.252 0.000 0.949 98 K CA -0.900 55.534 56.287 0.245 0.000 0.834 98 K CB 2.599 35.248 32.500 0.248 0.000 1.365 98 K HN 0.300 nan 8.250 nan 0.000 0.437 99 R N 1.784 122.377 120.500 0.155 0.000 2.486 99 R HA 0.569 4.908 4.340 -0.001 0.000 0.286 99 R C -0.789 175.566 176.300 0.093 0.000 0.999 99 R CA -0.587 55.593 56.100 0.133 0.000 0.993 99 R CB 0.800 31.153 30.300 0.088 0.000 1.084 99 R HN 0.516 nan 8.270 nan 0.000 0.487 100 L N 0.516 121.782 121.223 0.072 0.000 2.434 100 L HA 0.381 4.721 4.340 -0.001 0.000 0.260 100 L C -0.549 176.244 176.870 -0.128 0.000 0.983 100 L CA -0.597 54.229 54.840 -0.024 0.000 0.820 100 L CB 2.624 44.682 42.059 -0.003 0.000 1.361 100 L HN 0.491 nan 8.230 nan 0.000 0.410 101 S N 1.307 116.870 115.700 -0.228 0.000 2.605 101 S HA 0.717 5.187 4.470 -0.001 0.000 0.308 101 S C -0.849 173.447 174.600 -0.508 0.000 1.113 101 S CA -0.472 57.551 58.200 -0.296 0.000 1.049 101 S CB 1.980 65.026 63.200 -0.256 0.000 1.001 101 S HN 0.246 nan 8.310 nan 0.000 0.480 102 V N 5.663 125.100 119.914 -0.795 0.000 2.577 102 V HA 0.470 4.589 4.120 -0.001 0.000 0.303 102 V C -2.584 173.122 176.094 -0.647 0.000 1.042 102 V CA -2.127 59.642 62.300 -0.885 0.000 0.872 102 V CB 1.936 32.926 31.823 -1.388 0.000 0.998 102 V HN 0.570 nan 8.190 nan 0.000 0.423 103 P HA 0.319 nan 4.420 nan 0.000 0.277 103 P C -0.026 177.144 177.300 -0.216 0.000 1.240 103 P CA -0.195 62.770 63.100 -0.226 0.000 0.798 103 P CB 0.577 32.217 31.700 -0.100 0.000 0.979 104 Y N 0.927 121.278 120.300 0.084 0.000 2.421 104 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 104 Y C 2.393 178.263 175.900 -0.050 0.000 1.136 104 Y CA 1.070 59.185 58.100 0.025 0.000 1.255 104 Y CB -0.847 37.602 38.460 -0.019 0.000 0.991 104 Y HN 0.364 nan 8.280 nan 0.000 0.552 105 A N 0.181 123.053 122.820 0.088 0.000 2.015 105 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 105 A C 2.331 179.945 177.584 0.049 0.000 1.163 105 A CA 1.388 53.455 52.037 0.050 0.000 0.646 105 A CB -0.848 18.182 19.000 0.049 0.000 0.806 105 A HN 0.388 nan 8.150 nan 0.000 0.448 106 A N -0.940 121.912 122.820 0.053 0.000 2.119 106 A HA 0.340 4.660 4.320 -0.001 0.000 0.216 106 A C 0.754 178.447 177.584 0.182 0.000 1.152 106 A CA 0.101 52.205 52.037 0.111 0.000 0.708 106 A CB -0.401 18.667 19.000 0.113 0.000 0.805 106 A HN 0.355 nan 8.150 nan 0.000 0.460 107 L N 0.472 121.780 121.223 0.141 0.000 2.514 107 L HA 0.114 4.453 4.340 -0.001 0.000 0.280 107 L C 1.716 178.729 176.870 0.240 0.000 1.223 107 L CA 1.698 56.650 54.840 0.187 0.000 0.864 107 L CB 0.750 42.815 42.059 0.010 0.000 1.118 107 L HN 0.446 nan 8.230 nan 0.000 0.494 108 T N -0.482 114.293 114.554 0.369 0.000 2.993 108 T HA 0.303 4.652 4.350 -0.001 0.000 0.260 108 T C 0.586 175.553 174.700 0.445 0.000 0.939 108 T CA -0.411 61.922 62.100 0.389 0.000 0.886 108 T CB 0.309 69.312 68.868 0.225 0.000 1.209 108 T HN 0.431 nan 8.240 nan 0.000 0.518 109 R N -0.402 120.388 120.500 0.483 0.000 2.629 109 R HA 0.611 4.951 4.340 -0.001 0.000 0.266 109 R C -2.473 174.137 176.300 0.517 0.000 1.051 109 R CA -0.730 55.600 56.100 0.383 0.000 0.895 109 R CB 2.061 32.477 30.300 0.194 0.000 1.246 109 R HN 0.229 nan 8.270 nan 0.000 0.459 110 F N 3.616 123.737 119.950 0.286 0.000 2.561 110 F HA 0.564 5.090 4.527 -0.001 0.000 0.313 110 F C -2.000 173.962 175.800 0.271 0.000 1.126 110 F CA -0.517 57.665 58.000 0.304 0.000 0.918 110 F CB 1.695 40.920 39.000 0.376 0.000 1.199 110 F HN 0.499 nan 8.300 nan 0.000 0.444 111 Y N 5.164 125.109 120.300 -0.592 0.000 2.442 111 Y HA 0.363 4.913 4.550 -0.000 0.000 0.330 111 Y C -1.851 173.788 175.900 -0.434 0.000 1.100 111 Y CA -1.293 56.570 58.100 -0.394 0.000 1.034 111 Y CB 1.353 39.676 38.460 -0.229 0.000 1.285 111 Y HN 0.591 nan 8.280 nan 0.000 0.440 112 D N 8.195 128.084 120.400 -0.851 0.000 2.446 112 D HA 0.394 5.033 4.640 -0.001 0.000 0.251 112 D C -2.267 173.474 176.300 -0.932 0.000 1.137 112 D CA -2.444 51.143 54.000 -0.689 0.000 0.890 112 D CB 2.084 42.744 40.800 -0.234 0.000 1.071 112 D HN 0.286 nan 8.370 nan 0.000 0.528 113 P HA -0.143 nan 4.420 nan 0.000 0.217 113 P C 1.331 178.442 177.300 -0.314 0.000 1.148 113 P CA 0.944 63.641 63.100 -0.671 0.000 0.834 113 P CB 0.424 31.969 31.700 -0.258 0.000 0.783 114 S N -1.014 114.505 115.700 -0.301 0.000 2.382 114 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 114 S C 1.505 176.020 174.600 -0.142 0.000 1.027 114 S CA 1.660 59.747 58.200 -0.188 0.000 0.991 114 S CB -0.641 62.364 63.200 -0.326 0.000 0.823 114 S HN 0.144 nan 8.310 nan 0.000 0.469 115 V N -1.810 118.045 119.914 -0.099 0.000 3.159 115 V HA 0.393 4.513 4.120 -0.001 0.000 0.333 115 V C -0.005 176.112 176.094 0.038 0.000 1.424 115 V CA -0.425 61.880 62.300 0.008 0.000 1.125 115 V CB -0.697 31.190 31.823 0.108 0.000 1.075 115 V HN 0.356 nan 8.190 nan 0.000 0.482 116 Q N 0.002 119.767 119.800 -0.058 0.000 2.435 116 Q HA -0.265 4.074 4.340 -0.001 0.000 0.286 116 Q C -0.216 175.861 176.000 0.129 0.000 1.229 116 Q CA 1.102 56.918 55.803 0.022 0.000 0.884 116 Q CB -1.560 27.245 28.738 0.113 0.000 1.245 116 Q HN 0.849 nan 8.270 nan 0.000 0.488 117 F N 0.244 120.153 119.950 -0.068 0.000 2.411 117 F HA 0.559 5.086 4.527 -0.000 0.000 0.350 117 F C 0.214 176.099 175.800 0.143 0.000 1.114 117 F CA -0.036 57.995 58.000 0.052 0.000 1.135 117 F CB 0.650 39.688 39.000 0.062 0.000 1.120 117 F HN 0.083 nan 8.300 nan 0.000 0.495 118 A N 6.882 129.361 122.820 -0.569 0.000 2.469 118 A HA 0.881 5.201 4.320 -0.001 0.000 0.299 118 A C -1.843 175.445 177.584 -0.493 0.000 1.098 118 A CA -0.766 51.119 52.037 -0.253 0.000 0.737 118 A CB 1.527 20.529 19.000 0.004 0.000 1.312 118 A HN 0.817 nan 8.150 nan 0.000 0.414 119 L N 0.411 121.517 121.223 -0.196 0.000 2.434 119 L HA 0.539 4.878 4.340 -0.001 0.000 0.260 119 L C -0.848 175.783 176.870 -0.398 0.000 0.983 119 L CA -0.456 54.181 54.840 -0.339 0.000 0.820 119 L CB 2.553 44.453 42.059 -0.264 0.000 1.361 119 L HN 0.846 nan 8.230 nan 0.000 0.410 120 Q N 2.187 121.638 119.800 -0.582 0.000 2.304 120 Q HA 0.625 4.965 4.340 -0.001 0.000 0.270 120 Q C -1.518 174.175 176.000 -0.513 0.000 1.035 120 Q CA -0.454 55.117 55.803 -0.388 0.000 0.781 120 Q CB 2.642 31.271 28.738 -0.181 0.000 1.261 120 Q HN 0.328 nan 8.270 nan 0.000 0.444 121 F N -0.506 119.489 119.950 0.075 0.000 2.732 121 F HA 0.410 4.937 4.527 -0.001 0.000 0.394 121 F C 1.498 177.338 175.800 0.066 0.000 1.194 121 F CA -1.007 57.037 58.000 0.073 0.000 1.127 121 F CB 0.607 39.664 39.000 0.095 0.000 1.470 121 F HN 0.563 nan 8.300 nan 0.000 0.505 122 S N -0.406 115.479 115.700 0.308 0.000 3.179 122 S HA -0.242 4.228 4.470 -0.001 0.000 0.318 122 S C -0.272 174.400 174.600 0.119 0.000 1.261 122 S CA 0.566 58.873 58.200 0.178 0.000 1.003 122 S CB -1.310 61.988 63.200 0.164 0.000 1.094 122 S HN 1.146 nan 8.310 nan 0.000 0.661 123 A N 1.290 124.172 122.820 0.105 0.000 2.399 123 A HA 0.660 4.980 4.320 -0.001 0.000 0.327 123 A C -0.707 176.904 177.584 0.046 0.000 1.367 123 A CA -0.829 51.244 52.037 0.059 0.000 0.842 123 A CB 0.960 19.981 19.000 0.035 0.000 1.142 123 A HN 0.401 nan 8.150 nan 0.000 0.495 124 P HA 0.004 nan 4.420 nan 0.000 0.236 124 P C -0.007 177.309 177.300 0.026 0.000 1.177 124 P CA 0.371 63.493 63.100 0.038 0.000 0.773 124 P CB 0.177 31.900 31.700 0.038 0.000 0.878 125 E N 0.000 120.212 120.200 0.020 0.000 2.725 125 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 125 E CA 0.000 56.407 56.400 0.012 0.000 0.976 125 E CB 0.000 29.703 29.700 0.005 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440