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 1mvu_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTASGFNIK DDFMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNTKY APKFQDKATI IADTSSNTAY LQLSSLTSED TAVYYcARRE DATA SEQUENCE LYSYYSPLDV WGAGTTVTVP S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.429 56.400 0.049 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 V N 4.672 124.640 119.914 0.090 0.000 2.588 2 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 2 V C -0.275 175.909 176.094 0.150 0.000 1.042 2 V CA -0.476 61.922 62.300 0.162 0.000 0.877 2 V CB 1.877 33.747 31.823 0.079 0.000 0.996 2 V HN 0.676 nan 8.190 nan 0.000 0.425 3 Q N 4.626 124.559 119.800 0.222 0.000 2.534 3 Q HA 0.778 5.118 4.340 -0.000 0.000 0.290 3 Q C -2.132 173.981 176.000 0.188 0.000 0.991 3 Q CA -1.051 54.851 55.803 0.164 0.000 0.783 3 Q CB 2.783 31.581 28.738 0.100 0.000 1.470 3 Q HN 0.537 nan 8.270 nan 0.000 0.406 4 L N 1.575 122.874 121.223 0.126 0.000 2.349 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 4 L C -0.824 176.075 176.870 0.049 0.000 0.996 4 L CA -0.623 54.262 54.840 0.075 0.000 0.825 4 L CB 2.110 44.199 42.059 0.050 0.000 1.243 4 L HN 0.610 nan 8.230 nan 0.000 0.412 5 Q N 3.739 123.550 119.800 0.019 0.000 2.314 5 Q HA 0.401 4.741 4.340 -0.000 0.000 0.259 5 Q C -1.023 174.996 176.000 0.032 0.000 0.951 5 Q CA -0.463 55.358 55.803 0.028 0.000 0.909 5 Q CB 2.227 30.973 28.738 0.014 0.000 1.236 5 Q HN 0.504 nan 8.270 nan 0.000 0.444 6 Q N 1.025 120.864 119.800 0.064 0.000 2.266 6 Q HA 0.369 4.709 4.340 -0.000 0.000 0.261 6 Q C -0.284 175.771 176.000 0.091 0.000 0.985 6 Q CA -0.628 55.232 55.803 0.095 0.000 0.873 6 Q CB 1.913 30.731 28.738 0.133 0.000 1.306 6 Q HN 0.726 nan 8.270 nan 0.000 0.447 7 S N 0.336 116.098 115.700 0.104 0.000 2.580 7 S HA 0.300 4.770 4.470 -0.000 0.000 0.266 7 S C 0.604 175.248 174.600 0.072 0.000 1.354 7 S CA -0.523 57.726 58.200 0.081 0.000 1.008 7 S CB 0.440 63.690 63.200 0.084 0.000 0.898 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N -0.176 108.656 108.800 0.055 0.000 2.667 8 G HA2 0.485 4.445 3.960 -0.000 0.000 0.250 8 G HA3 0.485 4.445 3.960 -0.000 0.000 0.250 8 G C 0.275 175.201 174.900 0.043 0.000 1.212 8 G CA -0.488 44.640 45.100 0.047 0.000 0.874 8 G HN 1.272 nan 8.290 nan 0.000 0.561 9 A N 0.363 123.207 122.820 0.040 0.000 2.561 9 A HA 0.363 4.683 4.320 -0.000 0.000 0.234 9 A C 0.376 177.976 177.584 0.027 0.000 1.055 9 A CA 0.451 52.510 52.037 0.037 0.000 0.756 9 A CB 0.130 19.150 19.000 0.033 0.000 0.986 9 A HN 0.540 nan 8.150 nan 0.000 0.505 10 E N 1.887 122.101 120.200 0.024 0.000 2.199 10 E HA 0.440 4.790 4.350 -0.000 0.000 0.265 10 E C -1.223 175.384 176.600 0.012 0.000 0.882 10 E CA -0.324 56.082 56.400 0.010 0.000 0.759 10 E CB 1.635 31.330 29.700 -0.009 0.000 1.148 10 E HN 0.581 nan 8.360 nan 0.000 0.412 11 L N 2.783 124.010 121.223 0.008 0.000 2.276 11 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 11 L C -0.423 176.447 176.870 -0.000 0.000 1.024 11 L CA -0.948 53.897 54.840 0.008 0.000 0.826 11 L CB 1.136 43.200 42.059 0.009 0.000 1.211 11 L HN 0.098 nan 8.230 nan 0.000 0.422 12 V N 2.716 122.629 119.914 -0.002 0.000 2.735 12 V HA 0.482 4.602 4.120 -0.000 0.000 0.310 12 V C -0.015 176.075 176.094 -0.007 0.000 1.061 12 V CA -0.966 61.328 62.300 -0.010 0.000 0.913 12 V CB 2.136 33.945 31.823 -0.023 0.000 1.005 12 V HN 0.826 nan 8.190 nan 0.000 0.428 13 R N 2.981 123.475 120.500 -0.010 0.000 2.539 13 R HA 0.467 4.807 4.340 -0.000 0.000 0.275 13 R C -2.717 173.577 176.300 -0.010 0.000 1.077 13 R CA -1.409 54.687 56.100 -0.008 0.000 1.097 13 R CB -0.095 30.200 30.300 -0.009 0.000 1.018 13 R HN 0.361 nan 8.270 nan 0.000 0.483 14 P HA 0.030 nan 4.420 nan 0.000 0.266 14 P C 0.501 177.794 177.300 -0.012 0.000 1.195 14 P CA 1.138 64.234 63.100 -0.007 0.000 0.768 14 P CB 0.871 32.569 31.700 -0.003 0.000 0.838 15 G N 0.800 109.591 108.800 -0.016 0.000 2.241 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 15 G C 0.498 175.382 174.900 -0.027 0.000 0.998 15 G CA 0.140 45.228 45.100 -0.021 0.000 0.621 15 G HN 0.850 nan 8.290 nan 0.000 0.519 16 A N -0.285 122.517 122.820 -0.029 0.000 2.257 16 A HA 0.895 5.215 4.320 -0.000 0.000 0.290 16 A C 0.586 178.140 177.584 -0.049 0.000 1.201 16 A CA 0.859 52.874 52.037 -0.037 0.000 0.863 16 A CB 0.875 19.855 19.000 -0.034 0.000 1.256 16 A HN 1.097 nan 8.150 nan 0.000 0.506 17 S N -2.110 113.554 115.700 -0.059 0.000 2.600 17 S HA 0.685 5.155 4.470 -0.000 0.000 0.300 17 S C -1.125 173.421 174.600 -0.089 0.000 1.087 17 S CA -0.479 57.673 58.200 -0.080 0.000 0.965 17 S CB 1.707 64.856 63.200 -0.084 0.000 1.089 17 S HN 1.296 nan 8.310 nan 0.000 0.496 18 V N 1.595 121.436 119.914 -0.120 0.000 2.932 18 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 18 V C -1.617 174.377 176.094 -0.165 0.000 1.147 18 V CA -0.676 61.548 62.300 -0.126 0.000 0.951 18 V CB 2.042 33.789 31.823 -0.128 0.000 1.031 18 V HN 0.842 nan 8.190 nan 0.000 0.426 19 K N 5.312 125.632 120.400 -0.133 0.000 2.394 19 K HA 0.655 4.975 4.320 -0.000 0.000 0.260 19 K C -1.693 174.861 176.600 -0.076 0.000 0.967 19 K CA -0.660 55.546 56.287 -0.135 0.000 0.855 19 K CB 1.439 33.869 32.500 -0.117 0.000 1.101 19 K HN 0.539 nan 8.250 nan 0.000 0.433 20 L N 2.695 123.830 121.223 -0.147 0.000 2.343 20 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 20 L C 0.095 177.036 176.870 0.119 0.000 1.056 20 L CA -0.029 54.775 54.840 -0.060 0.000 0.804 20 L CB 1.534 43.472 42.059 -0.202 0.000 1.203 20 L HN 0.756 nan 8.230 nan 0.000 0.440 21 S N 0.585 116.403 115.700 0.196 0.000 2.568 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.302 21 S C -0.628 174.068 174.600 0.161 0.000 1.082 21 S CA -0.785 57.484 58.200 0.116 0.000 1.009 21 S CB 1.707 64.941 63.200 0.056 0.000 1.069 21 S HN 0.715 nan 8.310 nan 0.000 0.500 22 c N 3.154 121.759 118.600 0.008 0.000 2.789 22 c HA 0.643 5.213 4.570 -0.000 0.000 0.324 22 c C -0.296 173.707 174.090 -0.145 0.000 1.042 22 c CA -0.122 56.178 56.329 -0.048 0.000 1.396 22 c CB -0.509 41.894 42.510 -0.178 0.000 1.870 22 c HN 0.958 nan 8.230 nan 0.000 0.470 23 T N 5.021 119.509 114.554 -0.111 0.000 2.767 23 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 23 T C 0.416 175.035 174.700 -0.135 0.000 0.963 23 T CA 0.018 62.038 62.100 -0.134 0.000 1.019 23 T CB 1.232 70.045 68.868 -0.091 0.000 0.923 23 T HN 1.001 nan 8.240 nan 0.000 0.468 24 A N 2.913 125.593 122.820 -0.233 0.000 2.316 24 A HA 0.713 5.033 4.320 -0.000 0.000 0.284 24 A C 0.327 177.712 177.584 -0.333 0.000 1.115 24 A CA -0.568 51.246 52.037 -0.373 0.000 0.812 24 A CB 0.714 19.167 19.000 -0.911 0.000 1.064 24 A HN 0.674 nan 8.150 nan 0.000 0.489 25 S N 0.129 115.702 115.700 -0.210 0.000 2.619 25 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 25 S C 0.458 175.084 174.600 0.043 0.000 1.150 25 S CA 0.619 58.765 58.200 -0.091 0.000 0.978 25 S CB 0.822 64.011 63.200 -0.017 0.000 1.041 25 S HN 2.518 nan 8.310 nan 0.000 0.485 26 G N 2.935 111.758 108.800 0.039 0.000 2.218 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 26 G C -0.207 174.855 174.900 0.270 0.000 0.994 26 G CA 0.369 45.564 45.100 0.158 0.000 0.637 26 G HN 1.696 nan 8.290 nan 0.000 0.505 27 F N -0.694 119.262 119.950 0.009 0.000 2.713 27 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 27 F C -1.089 174.720 175.800 0.015 0.000 1.141 27 F CA -1.918 56.093 58.000 0.019 0.000 0.939 27 F CB 0.696 39.718 39.000 0.037 0.000 1.325 27 F HN 0.061 nan 8.300 nan 0.000 0.453 28 N N 1.709 120.432 118.700 0.037 0.000 2.426 28 N HA 0.424 5.164 4.740 -0.000 0.000 0.275 28 N C 1.041 176.570 175.510 0.032 0.000 1.019 28 N CA -0.577 52.434 53.050 -0.065 0.000 0.941 28 N CB 1.225 39.723 38.487 0.019 0.000 1.123 28 N HN 0.815 nan 8.380 nan 0.000 0.486 29 I N 0.667 121.181 120.570 -0.094 0.000 2.916 29 I HA -0.064 4.106 4.170 -0.000 0.000 0.267 29 I C 1.661 177.837 176.117 0.099 0.000 1.263 29 I CA 0.945 62.274 61.300 0.048 0.000 1.471 29 I CB -0.072 37.904 38.000 -0.040 0.000 1.089 29 I HN 0.503 nan 8.210 nan 0.000 0.468 30 K N 1.395 121.839 120.400 0.073 0.000 2.442 30 K HA -0.198 4.122 4.320 -0.000 0.000 0.198 30 K C 1.078 177.749 176.600 0.118 0.000 1.042 30 K CA 1.422 57.754 56.287 0.075 0.000 0.958 30 K CB -0.049 32.482 32.500 0.053 0.000 0.766 30 K HN 0.434 nan 8.250 nan 0.000 0.474 31 D N 0.368 120.865 120.400 0.162 0.000 2.368 31 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 31 D C -1.238 175.168 176.300 0.177 0.000 1.112 31 D CA -0.088 54.017 54.000 0.175 0.000 0.834 31 D CB 0.423 41.344 40.800 0.202 0.000 0.953 31 D HN 0.127 nan 8.370 nan 0.000 0.505 32 D N -0.836 119.693 120.400 0.215 0.000 2.859 32 D HA 0.245 4.885 4.640 -0.000 0.000 0.223 32 D C -0.990 175.504 176.300 0.322 0.000 1.218 32 D CA -0.575 53.556 54.000 0.217 0.000 0.850 32 D CB 0.917 41.842 40.800 0.208 0.000 1.656 32 D HN -0.164 nan 8.370 nan 0.000 0.484 33 F N 1.367 121.327 119.950 0.017 0.000 2.412 33 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 33 F C 0.246 176.081 175.800 0.058 0.000 1.102 33 F CA -0.459 57.555 58.000 0.024 0.000 1.196 33 F CB 0.706 39.754 39.000 0.081 0.000 1.144 33 F HN 0.065 nan 8.300 nan 0.000 0.541 34 M N 4.389 124.032 119.600 0.072 0.000 2.149 34 M HA 0.275 4.755 4.480 -0.000 0.000 0.342 34 M C -0.753 175.484 176.300 -0.105 0.000 1.068 34 M CA -0.562 54.738 55.300 0.001 0.000 0.991 34 M CB 1.044 33.612 32.600 -0.053 0.000 1.596 34 M HN 0.512 nan 8.290 nan 0.000 0.439 35 H N 0.985 119.925 119.070 -0.218 0.000 2.567 35 H HA 0.600 5.156 4.556 -0.000 0.000 0.345 35 H C -1.347 173.716 175.328 -0.441 0.000 1.169 35 H CA 0.047 56.000 56.048 -0.158 0.000 1.227 35 H CB 1.309 31.074 29.762 0.004 0.000 1.607 35 H HN 0.600 nan 8.280 nan 0.000 0.534 36 W N 1.056 122.344 121.300 -0.020 0.000 2.785 36 W HA 0.610 5.270 4.660 -0.000 0.000 0.333 36 W C -1.231 175.264 176.519 -0.040 0.000 1.062 36 W CA -0.586 56.736 57.345 -0.037 0.000 1.233 36 W CB 1.655 31.058 29.460 -0.096 0.000 1.413 36 W HN 0.238 nan 8.180 nan 0.000 0.489 37 V N 2.997 123.107 119.914 0.327 0.000 2.709 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 37 V C -0.473 175.770 176.094 0.247 0.000 1.062 37 V CA -1.495 60.989 62.300 0.307 0.000 0.901 37 V CB 1.869 33.982 31.823 0.484 0.000 1.003 37 V HN 0.435 nan 8.190 nan 0.000 0.425 38 K N 3.164 123.607 120.400 0.071 0.000 2.156 38 K HA 0.697 5.017 4.320 -0.000 0.000 0.254 38 K C -0.885 175.706 176.600 -0.015 0.000 0.950 38 K CA -0.595 55.589 56.287 -0.173 0.000 0.849 38 K CB 1.707 34.078 32.500 -0.215 0.000 1.100 38 K HN 0.768 nan 8.250 nan 0.000 0.434 39 Q N 3.999 123.728 119.800 -0.120 0.000 2.374 39 Q HA 0.225 4.565 4.340 -0.000 0.000 0.250 39 Q C -1.291 174.682 176.000 -0.044 0.000 0.918 39 Q CA -0.636 55.176 55.803 0.016 0.000 0.778 39 Q CB 1.172 30.007 28.738 0.162 0.000 1.328 39 Q HN 0.588 nan 8.270 nan 0.000 0.445 40 R N 3.074 123.569 120.500 -0.007 0.000 2.679 40 R HA 0.277 4.617 4.340 -0.000 0.000 0.269 40 R C -2.284 174.024 176.300 0.014 0.000 1.076 40 R CA -1.581 54.518 56.100 -0.002 0.000 1.160 40 R CB 0.064 30.379 30.300 0.025 0.000 1.054 40 R HN 0.427 nan 8.270 nan 0.000 0.507 41 P HA -0.110 nan 4.420 nan 0.000 0.258 41 P C -0.618 176.697 177.300 0.025 0.000 1.172 41 P CA 0.850 63.962 63.100 0.021 0.000 0.762 41 P CB 0.374 32.086 31.700 0.020 0.000 0.764 42 E N -0.361 119.855 120.200 0.027 0.000 3.496 42 E HA -0.239 4.110 4.350 -0.000 0.000 0.300 42 E C -0.024 176.593 176.600 0.028 0.000 0.877 42 E CA 1.120 57.535 56.400 0.025 0.000 1.050 42 E CB -1.725 27.988 29.700 0.021 0.000 1.532 42 E HN 0.658 nan 8.360 nan 0.000 0.447 43 Q N -0.791 119.030 119.800 0.035 0.000 2.576 43 Q HA 0.674 5.014 4.340 -0.000 0.000 0.249 43 Q C 0.833 176.864 176.000 0.052 0.000 1.041 43 Q CA -0.214 55.614 55.803 0.042 0.000 0.928 43 Q CB 1.408 30.173 28.738 0.046 0.000 1.302 43 Q HN 0.141 nan 8.270 nan 0.000 0.504 44 G N -0.142 108.694 108.800 0.060 0.000 2.535 44 G HA2 0.470 4.430 3.960 -0.000 0.000 0.282 44 G HA3 0.470 4.430 3.960 -0.000 0.000 0.282 44 G C -0.706 174.256 174.900 0.103 0.000 1.350 44 G CA -0.641 44.501 45.100 0.070 0.000 1.039 44 G HN 0.371 nan 8.290 nan 0.000 0.509 45 L N 0.001 121.296 121.223 0.120 0.000 2.312 45 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 45 L C -0.029 176.974 176.870 0.222 0.000 1.070 45 L CA -0.155 54.793 54.840 0.179 0.000 0.805 45 L CB 1.305 43.471 42.059 0.178 0.000 1.174 45 L HN 0.469 nan 8.230 nan 0.000 0.434 46 E N 2.295 122.653 120.200 0.262 0.000 2.185 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.261 46 E C -1.449 175.366 176.600 0.359 0.000 0.879 46 E CA -0.706 55.896 56.400 0.337 0.000 0.756 46 E CB 1.747 31.686 29.700 0.399 0.000 1.152 46 E HN 0.397 nan 8.360 nan 0.000 0.416 47 W N 5.044 126.476 121.300 0.220 0.000 2.251 47 W HA 0.137 4.797 4.660 -0.000 0.000 0.327 47 W C 0.021 176.610 176.519 0.116 0.000 1.361 47 W CA 0.152 57.605 57.345 0.178 0.000 1.234 47 W CB 0.380 29.957 29.460 0.196 0.000 1.212 47 W HN 0.644 nan 8.180 nan 0.000 0.557 48 I N 4.220 124.437 120.570 -0.588 0.000 2.729 48 I HA 0.357 4.527 4.170 -0.000 0.000 0.256 48 I C 1.417 177.000 176.117 -0.890 0.000 1.115 48 I CA 0.893 61.712 61.300 -0.802 0.000 1.446 48 I CB -0.348 37.230 38.000 -0.703 0.000 1.176 48 I HN 0.579 nan 8.210 nan 0.000 0.446 49 G N 0.662 108.615 108.800 -1.412 0.000 2.327 49 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 49 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 49 G C -1.774 172.674 174.900 -0.754 0.000 1.290 49 G CA -0.771 43.476 45.100 -1.422 0.000 0.857 49 G HN 0.228 nan 8.290 nan 0.000 0.520 50 R N -1.306 118.876 120.500 -0.530 0.000 2.752 50 R HA 0.877 5.217 4.340 -0.000 0.000 0.271 50 R C -1.468 174.584 176.300 -0.414 0.000 1.026 50 R CA -0.876 54.961 56.100 -0.439 0.000 0.901 50 R CB 1.120 30.971 30.300 -0.749 0.000 1.243 50 R HN 1.252 nan 8.270 nan 0.000 0.463 51 I N 0.204 120.557 120.570 -0.362 0.000 2.769 51 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 51 I C -1.367 174.458 176.117 -0.486 0.000 1.128 51 I CA -0.838 60.246 61.300 -0.360 0.000 1.031 51 I CB 2.506 40.395 38.000 -0.186 0.000 1.235 51 I HN 0.810 nan 8.210 nan 0.000 0.423 52 D N 7.944 127.996 120.400 -0.580 0.000 2.443 52 D HA 0.367 5.007 4.640 -0.000 0.000 0.221 52 D C -2.064 174.092 176.300 -0.240 0.000 1.097 52 D CA -2.354 51.277 54.000 -0.615 0.000 0.865 52 D CB 1.922 42.282 40.800 -0.732 0.000 1.034 52 D HN 0.219 nan 8.370 nan 0.000 0.511 53 P HA -0.089 nan 4.420 nan 0.000 0.221 53 P C 0.981 178.266 177.300 -0.025 0.000 1.145 53 P CA 0.961 64.033 63.100 -0.047 0.000 0.795 53 P CB 0.309 32.004 31.700 -0.009 0.000 0.775 54 A N 0.657 123.468 122.820 -0.015 0.000 1.933 54 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 54 A C 1.664 179.246 177.584 -0.004 0.000 1.175 54 A CA 2.094 54.137 52.037 0.009 0.000 0.628 54 A CB -1.026 17.997 19.000 0.039 0.000 0.814 54 A HN 0.353 nan 8.150 nan 0.000 0.444 55 N N -3.316 115.366 118.700 -0.030 0.000 2.118 55 N HA 0.091 4.831 4.740 -0.000 0.000 0.226 55 N C -0.558 174.925 175.510 -0.044 0.000 1.305 55 N CA 0.516 53.550 53.050 -0.026 0.000 0.890 55 N CB 0.235 38.713 38.487 -0.016 0.000 1.118 55 N HN 0.164 nan 8.380 nan 0.000 0.511 56 D N -0.232 120.127 120.400 -0.068 0.000 3.041 56 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 56 D C -0.789 175.453 176.300 -0.096 0.000 1.157 56 D CA 0.560 54.517 54.000 -0.072 0.000 0.876 56 D CB -1.547 39.233 40.800 -0.034 0.000 1.107 56 D HN 0.585 nan 8.370 nan 0.000 0.422 57 N N 1.264 119.882 118.700 -0.137 0.000 2.475 57 N HA 0.091 4.831 4.740 -0.000 0.000 0.267 57 N C -0.129 175.254 175.510 -0.211 0.000 1.169 57 N CA 0.727 53.695 53.050 -0.137 0.000 0.947 57 N CB 0.801 39.213 38.487 -0.126 0.000 1.061 57 N HN 0.218 nan 8.380 nan 0.000 0.466 58 T N 0.288 114.745 114.554 -0.162 0.000 2.942 58 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 58 T C -0.512 174.053 174.700 -0.225 0.000 1.044 58 T CA -0.869 61.068 62.100 -0.272 0.000 1.023 58 T CB 2.206 70.888 68.868 -0.310 0.000 1.123 58 T HN 0.413 nan 8.240 nan 0.000 0.512 59 K N 0.781 120.961 120.400 -0.367 0.000 2.553 59 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 59 K C -2.311 174.087 176.600 -0.336 0.000 0.953 59 K CA -0.620 55.591 56.287 -0.127 0.000 0.800 59 K CB 1.032 33.611 32.500 0.131 0.000 1.243 59 K HN 0.751 nan 8.250 nan 0.000 0.435 60 Y N 1.075 121.379 120.300 0.007 0.000 2.549 60 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 60 Y C 0.304 176.233 175.900 0.048 0.000 1.053 60 Y CA -1.216 56.817 58.100 -0.111 0.000 1.105 60 Y CB 2.156 40.589 38.460 -0.046 0.000 1.258 60 Y HN 0.642 nan 8.280 nan 0.000 0.478 61 A N 2.535 125.480 122.820 0.208 0.000 2.401 61 A HA 0.341 4.661 4.320 -0.000 0.000 0.259 61 A C -1.921 175.842 177.584 0.298 0.000 1.103 61 A CA -1.318 50.951 52.037 0.387 0.000 0.789 61 A CB 0.120 19.431 19.000 0.518 0.000 1.035 61 A HN 0.645 nan 8.150 nan 0.000 0.491 62 P HA -0.269 nan 4.420 nan 0.000 0.216 62 P C 1.239 178.566 177.300 0.044 0.000 1.157 62 P CA 2.229 65.401 63.100 0.122 0.000 0.880 62 P CB 0.036 31.795 31.700 0.098 0.000 0.791 63 K N -1.749 118.644 120.400 -0.013 0.000 2.360 63 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 63 K C 1.064 177.449 176.600 -0.359 0.000 1.046 63 K CA 1.503 57.661 56.287 -0.215 0.000 0.940 63 K CB -0.815 31.481 32.500 -0.341 0.000 0.748 63 K HN 0.155 nan 8.250 nan 0.000 0.465 64 F N 1.420 121.380 119.950 0.017 0.000 2.704 64 F HA 0.199 4.726 4.527 0.000 0.000 0.304 64 F C 2.128 177.849 175.800 -0.131 0.000 1.094 64 F CA -0.344 57.642 58.000 -0.024 0.000 1.275 64 F CB 0.200 39.207 39.000 0.012 0.000 1.073 64 F HN -0.101 nan 8.300 nan 0.000 0.586 65 Q N 0.388 120.185 119.800 -0.005 0.000 2.133 65 Q HA -0.284 4.056 4.340 -0.000 0.000 0.208 65 Q C 1.245 177.105 176.000 -0.232 0.000 0.991 65 Q CA 2.111 57.791 55.803 -0.204 0.000 0.867 65 Q CB -0.418 28.266 28.738 -0.090 0.000 0.911 65 Q HN 0.410 nan 8.270 nan 0.000 0.417 66 D N -0.626 119.699 120.400 -0.125 0.000 2.340 66 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 66 D C 1.469 177.715 176.300 -0.090 0.000 1.039 66 D CA 0.471 54.406 54.000 -0.109 0.000 0.866 66 D CB 0.301 41.055 40.800 -0.077 0.000 0.913 66 D HN -0.028 nan 8.370 nan 0.000 0.523 67 K N -0.216 120.147 120.400 -0.062 0.000 2.344 67 K HA 0.417 4.737 4.320 -0.000 0.000 0.200 67 K C -0.064 176.507 176.600 -0.049 0.000 1.132 67 K CA 0.370 56.648 56.287 -0.015 0.000 0.935 67 K CB 0.515 33.073 32.500 0.096 0.000 1.089 67 K HN -0.021 nan 8.250 nan 0.000 0.496 68 A N 0.006 122.784 122.820 -0.071 0.000 2.337 68 A HA 0.698 5.018 4.320 -0.000 0.000 0.331 68 A C -1.039 176.424 177.584 -0.202 0.000 1.137 68 A CA -0.527 51.436 52.037 -0.124 0.000 0.807 68 A CB 1.414 20.375 19.000 -0.065 0.000 1.250 68 A HN 0.159 nan 8.150 nan 0.000 0.468 69 T N 2.125 116.610 114.554 -0.115 0.000 2.881 69 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 69 T C -0.643 174.074 174.700 0.028 0.000 0.990 69 T CA 0.044 62.133 62.100 -0.019 0.000 0.976 69 T CB 0.470 69.293 68.868 -0.075 0.000 0.970 69 T HN 0.453 nan 8.240 nan 0.000 0.438 70 I N 5.749 126.428 120.570 0.181 0.000 2.354 70 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 70 I C -0.133 176.029 176.117 0.074 0.000 0.989 70 I CA -0.991 60.342 61.300 0.055 0.000 1.188 70 I CB 1.093 39.103 38.000 0.016 0.000 1.342 70 I HN 0.492 nan 8.210 nan 0.000 0.457 71 I N 2.883 123.523 120.570 0.116 0.000 3.074 71 I HA 0.949 5.119 4.170 -0.000 0.000 0.310 71 I C -0.900 175.352 176.117 0.226 0.000 1.153 71 I CA -0.945 60.431 61.300 0.126 0.000 0.993 71 I CB 1.754 39.798 38.000 0.073 0.000 1.237 71 I HN 0.567 nan 8.210 nan 0.000 0.443 72 A N 1.746 124.669 122.820 0.171 0.000 2.515 72 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 72 A C -1.619 176.061 177.584 0.161 0.000 1.059 72 A CA -0.430 51.707 52.037 0.167 0.000 0.698 72 A CB 1.698 20.735 19.000 0.062 0.000 1.289 72 A HN 0.814 nan 8.150 nan 0.000 0.404 73 D N 2.076 122.580 120.400 0.173 0.000 2.440 73 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 73 D C 1.130 177.464 176.300 0.058 0.000 1.180 73 D CA 0.374 54.456 54.000 0.137 0.000 0.894 73 D CB 1.406 42.346 40.800 0.234 0.000 1.111 73 D HN 0.551 nan 8.370 nan 0.000 0.544 74 T N 0.205 114.777 114.554 0.030 0.000 2.833 74 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 74 T C 1.839 176.537 174.700 -0.003 0.000 1.054 74 T CA 1.243 63.345 62.100 0.004 0.000 1.135 74 T CB 0.044 68.916 68.868 0.006 0.000 0.869 74 T HN 0.227 nan 8.240 nan 0.000 0.466 75 S N 2.116 117.822 115.700 0.011 0.000 2.370 75 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 75 S C 2.153 176.754 174.600 0.001 0.000 1.033 75 S CA 1.721 59.925 58.200 0.007 0.000 1.011 75 S CB -0.664 62.545 63.200 0.015 0.000 0.852 75 S HN 0.799 nan 8.310 nan 0.000 0.457 76 S N 0.233 115.940 115.700 0.013 0.000 2.577 76 S HA 0.230 4.700 4.470 -0.000 0.000 0.219 76 S C 0.562 175.137 174.600 -0.043 0.000 0.962 76 S CA 0.465 58.666 58.200 0.002 0.000 0.921 76 S CB -0.505 62.722 63.200 0.045 0.000 0.789 76 S HN 0.570 nan 8.310 nan 0.000 0.497 77 N N 1.091 119.755 118.700 -0.059 0.000 2.727 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 77 N C -1.165 174.250 175.510 -0.158 0.000 1.048 77 N CA 1.215 54.191 53.050 -0.122 0.000 0.714 77 N CB -1.666 36.721 38.487 -0.166 0.000 0.959 77 N HN 0.590 nan 8.380 nan 0.000 0.544 78 T N -0.332 114.138 114.554 -0.141 0.000 2.861 78 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 78 T C -0.165 174.334 174.700 -0.335 0.000 1.003 78 T CA -0.024 61.910 62.100 -0.276 0.000 0.977 78 T CB 1.846 70.491 68.868 -0.371 0.000 0.996 78 T HN 0.389 nan 8.240 nan 0.000 0.448 79 A N 2.469 125.096 122.820 -0.322 0.000 2.320 79 A HA 0.896 5.216 4.320 -0.000 0.000 0.334 79 A C -1.583 175.926 177.584 -0.125 0.000 1.147 79 A CA -0.629 51.348 52.037 -0.100 0.000 0.820 79 A CB 0.723 19.740 19.000 0.027 0.000 1.218 79 A HN 0.810 nan 8.150 nan 0.000 0.482 80 Y N -0.411 120.070 120.300 0.302 0.000 2.576 80 Y HA 0.629 5.179 4.550 -0.000 0.000 0.346 80 Y C -0.580 175.183 175.900 -0.228 0.000 1.018 80 Y CA -0.893 57.286 58.100 0.131 0.000 1.050 80 Y CB 2.269 40.723 38.460 -0.010 0.000 1.280 80 Y HN 0.603 nan 8.280 nan 0.000 0.474 81 L N 2.554 123.426 121.223 -0.585 0.000 2.404 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 81 L C -1.182 175.354 176.870 -0.558 0.000 0.980 81 L CA -0.485 53.756 54.840 -0.999 0.000 0.836 81 L CB 1.801 42.603 42.059 -2.095 0.000 1.238 81 L HN 0.732 nan 8.230 nan 0.000 0.408 82 Q N 4.762 124.347 119.800 -0.359 0.000 2.307 82 Q HA 0.616 4.956 4.340 -0.000 0.000 0.262 82 Q C -1.717 174.129 176.000 -0.256 0.000 0.961 82 Q CA -0.618 55.024 55.803 -0.268 0.000 0.882 82 Q CB 1.392 30.019 28.738 -0.185 0.000 1.264 82 Q HN 0.785 nan 8.270 nan 0.000 0.446 83 L N 2.661 123.729 121.223 -0.258 0.000 2.296 83 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 83 L C -0.289 176.498 176.870 -0.137 0.000 1.023 83 L CA -0.526 54.193 54.840 -0.203 0.000 0.812 83 L CB 1.832 43.737 42.059 -0.256 0.000 1.223 83 L HN 0.601 nan 8.230 nan 0.000 0.421 84 S N 0.419 116.058 115.700 -0.102 0.000 2.690 84 S HA 0.312 4.782 4.470 -0.000 0.000 0.291 84 S C 0.249 174.815 174.600 -0.057 0.000 1.138 84 S CA -0.661 57.491 58.200 -0.080 0.000 1.013 84 S CB 1.613 64.765 63.200 -0.080 0.000 1.053 84 S HN 0.675 nan 8.310 nan 0.000 0.539 85 S N 0.790 116.460 115.700 -0.049 0.000 3.336 85 S HA -0.153 4.316 4.470 -0.000 0.000 0.362 85 S C 0.117 174.701 174.600 -0.025 0.000 0.941 85 S CA 0.051 58.229 58.200 -0.035 0.000 1.297 85 S CB -1.658 61.522 63.200 -0.033 0.000 0.915 85 S HN 0.511 nan 8.310 nan 0.000 0.527 86 L N 1.523 122.730 121.223 -0.027 0.000 2.514 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.280 86 L C 1.198 178.068 176.870 -0.001 0.000 1.223 86 L CA 0.481 55.313 54.840 -0.013 0.000 0.864 86 L CB 0.279 42.326 42.059 -0.021 0.000 1.118 86 L HN 0.621 nan 8.230 nan 0.000 0.494 87 T N -2.670 111.893 114.554 0.015 0.000 2.865 87 T HA 0.247 4.597 4.350 -0.000 0.000 0.294 87 T C 0.845 175.563 174.700 0.030 0.000 1.119 87 T CA -0.182 61.928 62.100 0.017 0.000 1.007 87 T CB 1.558 70.434 68.868 0.014 0.000 1.225 87 T HN 0.554 nan 8.240 nan 0.000 0.515 88 S N -0.070 115.646 115.700 0.027 0.000 2.440 88 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 88 S C 1.373 176.001 174.600 0.046 0.000 1.010 88 S CA 0.812 59.032 58.200 0.033 0.000 0.972 88 S CB -0.652 62.562 63.200 0.024 0.000 0.774 88 S HN 0.709 nan 8.310 nan 0.000 0.501 89 E N 1.526 121.754 120.200 0.046 0.000 2.409 89 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 89 E C 0.787 177.445 176.600 0.097 0.000 1.024 89 E CA 0.609 57.043 56.400 0.057 0.000 0.861 89 E CB -0.321 29.403 29.700 0.041 0.000 0.788 89 E HN 0.652 nan 8.360 nan 0.000 0.521 90 D N 0.425 120.894 120.400 0.115 0.000 2.349 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 90 D C 0.037 176.475 176.300 0.230 0.000 1.029 90 D CA 0.308 54.426 54.000 0.198 0.000 0.879 90 D CB 0.107 40.997 40.800 0.150 0.000 0.906 90 D HN -0.046 nan 8.370 nan 0.000 0.528 91 T N 1.600 116.236 114.554 0.137 0.000 2.784 91 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 91 T C 0.253 175.003 174.700 0.084 0.000 0.942 91 T CA 0.057 62.227 62.100 0.115 0.000 1.161 91 T CB 0.696 69.605 68.868 0.068 0.000 0.885 91 T HN 0.163 nan 8.240 nan 0.000 0.534 92 A N 3.334 126.203 122.820 0.082 0.000 2.456 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.294 92 A C -1.286 176.217 177.584 -0.135 0.000 1.057 92 A CA -0.793 51.190 52.037 -0.090 0.000 0.623 92 A CB 0.666 19.501 19.000 -0.274 0.000 1.338 92 A HN 0.530 nan 8.150 nan 0.000 0.464 93 V N 0.708 120.465 119.914 -0.261 0.000 2.439 93 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 93 V C -1.258 174.530 176.094 -0.511 0.000 1.039 93 V CA -0.069 62.059 62.300 -0.287 0.000 0.913 93 V CB 0.889 32.501 31.823 -0.352 0.000 0.983 93 V HN 0.648 nan 8.190 nan 0.000 0.460 94 Y N 4.112 124.291 120.300 -0.202 0.000 2.328 94 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 94 Y C -0.400 175.496 175.900 -0.007 0.000 0.966 94 Y CA -0.668 57.419 58.100 -0.021 0.000 1.136 94 Y CB 1.225 39.749 38.460 0.108 0.000 1.170 94 Y HN 0.518 nan 8.280 nan 0.000 0.470 95 Y N 1.968 122.491 120.300 0.373 0.000 2.420 95 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 95 Y C 0.380 176.283 175.900 0.004 0.000 1.094 95 Y CA -1.464 56.792 58.100 0.259 0.000 1.126 95 Y CB 1.227 39.921 38.460 0.391 0.000 1.217 95 Y HN 0.697 nan 8.280 nan 0.000 0.462 96 c N 0.594 119.099 118.600 -0.158 0.000 2.454 96 c HA 1.039 5.609 4.570 -0.000 0.000 0.336 96 c C -0.154 173.633 174.090 -0.503 0.000 1.189 96 c CA -0.810 55.063 56.329 -0.760 0.000 1.877 96 c CB 0.497 42.239 42.510 -1.280 0.000 2.348 96 c HN 1.056 nan 8.230 nan 0.000 0.508 97 A N 2.175 124.614 122.820 -0.636 0.000 2.594 97 A HA 0.984 5.304 4.320 -0.000 0.000 0.291 97 A C -0.719 176.600 177.584 -0.443 0.000 1.105 97 A CA -0.911 50.663 52.037 -0.772 0.000 0.694 97 A CB 1.379 19.385 19.000 -1.657 0.000 1.291 97 A HN 1.223 nan 8.150 nan 0.000 0.410 98 R N 0.388 120.666 120.500 -0.369 0.000 2.854 98 R HA 0.855 5.195 4.340 -0.000 0.000 0.271 98 R C -0.659 175.493 176.300 -0.246 0.000 0.996 98 R CA -0.803 55.191 56.100 -0.177 0.000 0.961 98 R CB 1.677 31.903 30.300 -0.123 0.000 1.182 98 R HN 0.634 nan 8.270 nan 0.000 0.479 99 R N 1.827 122.245 120.500 -0.137 0.000 2.473 99 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 99 R C -1.075 175.076 176.300 -0.248 0.000 1.002 99 R CA -0.662 55.287 56.100 -0.252 0.000 0.884 99 R CB 1.333 31.494 30.300 -0.233 0.000 1.173 99 R HN 0.933 nan 8.270 nan 0.000 0.464 100 E N 3.873 123.843 120.200 -0.383 0.000 2.390 100 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 100 E C 0.146 176.454 176.600 -0.487 0.000 1.076 100 E CA -0.349 55.793 56.400 -0.430 0.000 0.905 100 E CB 0.748 30.049 29.700 -0.666 0.000 0.984 100 E HN 0.557 nan 8.360 nan 0.000 0.427 101 L N 1.272 122.298 121.223 -0.329 0.000 2.693 101 L HA 0.115 4.455 4.340 -0.000 0.000 0.235 101 L C 0.886 177.660 176.870 -0.159 0.000 1.127 101 L CA -0.230 54.462 54.840 -0.246 0.000 0.914 101 L CB -0.310 41.699 42.059 -0.083 0.000 1.193 101 L HN 0.689 nan 8.230 nan 0.000 0.502 102 Y N -1.612 118.655 120.300 -0.056 0.000 2.395 102 Y HA 0.179 4.728 4.550 -0.000 0.000 0.293 102 Y C 1.224 177.112 175.900 -0.021 0.000 1.123 102 Y CA -0.520 57.564 58.100 -0.026 0.000 1.227 102 Y CB -0.953 37.495 38.460 -0.021 0.000 1.012 102 Y HN -0.070 nan 8.280 nan 0.000 0.552 103 S N 0.861 116.433 115.700 -0.214 0.000 2.584 103 S HA 0.024 4.494 4.470 -0.000 0.000 0.273 103 S C 0.553 175.129 174.600 -0.041 0.000 1.311 103 S CA -0.536 57.628 58.200 -0.061 0.000 1.034 103 S CB 0.559 63.633 63.200 -0.209 0.000 0.939 103 S HN 0.481 nan 8.310 nan 0.000 0.513 104 Y N 2.784 123.073 120.300 -0.018 0.000 2.139 104 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 104 Y C 0.311 176.224 175.900 0.022 0.000 1.179 104 Y CA 1.578 59.682 58.100 0.006 0.000 1.161 104 Y CB -0.049 38.431 38.460 0.034 0.000 0.970 104 Y HN 0.687 nan 8.280 nan 0.000 0.511 105 Y N -0.117 120.050 120.300 -0.222 0.000 2.479 105 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 105 Y C -1.326 174.453 175.900 -0.202 0.000 1.055 105 Y CA -0.982 56.929 58.100 -0.315 0.000 1.023 105 Y CB 1.474 39.759 38.460 -0.291 0.000 1.287 105 Y HN -0.123 nan 8.280 nan 0.000 0.447 106 S N 7.698 122.613 115.700 -1.308 0.000 2.540 106 S HA 0.713 5.183 4.470 -0.000 0.000 0.275 106 S C -3.025 170.863 174.600 -1.187 0.000 1.123 106 S CA -1.449 56.146 58.200 -1.009 0.000 0.907 106 S CB 1.988 64.804 63.200 -0.641 0.000 1.081 106 S HN 0.581 nan 8.310 nan 0.000 0.476 107 P HA 0.351 nan 4.420 nan 0.000 0.302 107 P C -0.702 176.411 177.300 -0.311 0.000 1.307 107 P CA -0.685 62.185 63.100 -0.383 0.000 0.754 107 P CB 0.496 32.134 31.700 -0.105 0.000 1.298 108 L N 1.476 122.583 121.223 -0.193 0.000 2.401 108 L HA 0.104 4.444 4.340 -0.000 0.000 0.283 108 L C 1.469 178.352 176.870 0.022 0.000 1.151 108 L CA -0.038 54.665 54.840 -0.228 0.000 0.942 108 L CB -0.394 41.491 42.059 -0.289 0.000 1.283 108 L HN 0.420 nan 8.230 nan 0.000 0.442 109 D N 1.202 121.553 120.400 -0.082 0.000 2.305 109 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 109 D C 0.501 176.858 176.300 0.095 0.000 0.974 109 D CA 0.355 54.362 54.000 0.011 0.000 0.871 109 D CB 0.509 41.255 40.800 -0.090 0.000 0.947 109 D HN 0.203 nan 8.370 nan 0.000 0.516 110 V N 0.821 120.739 119.914 0.008 0.000 2.487 110 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 110 V C -1.233 174.883 176.094 0.037 0.000 1.028 110 V CA -0.873 61.463 62.300 0.059 0.000 0.860 110 V CB 1.599 33.377 31.823 -0.075 0.000 0.991 110 V HN 0.043 nan 8.190 nan 0.000 0.427 111 W N 1.890 123.145 121.300 -0.075 0.000 2.864 111 W HA 0.762 5.422 4.660 -0.000 0.000 0.343 111 W C 0.578 177.088 176.519 -0.015 0.000 1.109 111 W CA -0.653 56.652 57.345 -0.066 0.000 1.192 111 W CB 1.710 31.096 29.460 -0.122 0.000 1.426 111 W HN 0.761 nan 8.180 nan 0.000 0.529 112 G N 0.263 109.203 108.800 0.233 0.000 2.562 112 G HA2 0.458 4.418 3.960 -0.000 0.000 0.275 112 G HA3 0.458 4.418 3.960 -0.000 0.000 0.275 112 G C 0.596 175.680 174.900 0.308 0.000 1.196 112 G CA -0.129 45.088 45.100 0.196 0.000 0.908 112 G HN 0.727 nan 8.290 nan 0.000 0.524 113 A N -0.755 122.209 122.820 0.239 0.000 2.168 113 A HA 0.502 4.822 4.320 -0.000 0.000 0.215 113 A C 1.526 179.319 177.584 0.348 0.000 1.152 113 A CA 1.460 53.652 52.037 0.258 0.000 0.716 113 A CB -0.945 18.149 19.000 0.156 0.000 0.794 113 A HN 2.572 nan 8.150 nan 0.000 0.465 114 G N -2.421 106.567 108.800 0.314 0.000 2.692 114 G HA2 0.090 4.050 3.960 -0.000 0.000 0.686 114 G HA3 0.090 4.050 3.960 -0.000 0.000 0.686 114 G C -0.479 174.444 174.900 0.037 0.000 1.243 114 G CA -0.342 44.778 45.100 0.033 0.000 0.782 114 G HN 0.687 nan 8.290 nan 0.000 0.625 115 T N 1.877 116.455 114.554 0.040 0.000 2.841 115 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 115 T C 0.238 174.996 174.700 0.097 0.000 0.991 115 T CA -0.126 62.031 62.100 0.094 0.000 0.966 115 T CB 1.598 70.556 68.868 0.151 0.000 0.962 115 T HN 0.774 nan 8.240 nan 0.000 0.438 116 T N 3.147 117.742 114.554 0.068 0.000 2.771 116 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 116 T C 0.018 174.779 174.700 0.102 0.000 0.954 116 T CA -0.437 61.709 62.100 0.078 0.000 1.045 116 T CB 0.690 69.582 68.868 0.040 0.000 0.917 116 T HN 0.307 nan 8.240 nan 0.000 0.484 117 V N 4.184 124.195 119.914 0.161 0.000 2.417 117 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 117 V C 0.210 176.367 176.094 0.105 0.000 1.024 117 V CA -0.668 61.701 62.300 0.116 0.000 0.861 117 V CB 1.852 33.745 31.823 0.116 0.000 0.985 117 V HN 0.952 nan 8.190 nan 0.000 0.436 118 T N 4.388 118.978 114.554 0.060 0.000 2.809 118 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 118 T C -0.536 174.185 174.700 0.036 0.000 0.992 118 T CA -0.379 61.751 62.100 0.050 0.000 0.957 118 T CB 1.495 70.385 68.868 0.037 0.000 0.942 118 T HN 0.324 nan 8.240 nan 0.000 0.439 119 V N 6.804 126.741 119.914 0.039 0.000 2.349 119 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 119 V C -1.986 174.122 176.094 0.023 0.000 1.014 119 V CA -2.043 60.272 62.300 0.026 0.000 0.826 119 V CB 1.247 33.087 31.823 0.028 0.000 1.009 119 V HN 0.700 nan 8.190 nan 0.000 0.431 120 P HA 0.150 nan 4.420 nan 0.000 0.269 120 P C 0.094 177.401 177.300 0.013 0.000 1.217 120 P CA 0.157 63.265 63.100 0.014 0.000 0.783 120 P CB 0.871 32.578 31.700 0.011 0.000 0.898 121 S N 0.000 115.707 115.700 0.012 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.206 58.200 0.010 0.000 1.107 121 S CB 0.000 63.206 63.200 0.011 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517