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 1uzh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 M N 2.959 122.600 119.600 0.069 0.000 2.423 2 M HA 0.588 5.068 4.480 0.000 0.000 0.335 2 M C -0.435 175.934 176.300 0.114 0.000 1.177 2 M CA -0.780 54.571 55.300 0.084 0.000 1.038 2 M CB 1.682 34.342 32.600 0.099 0.000 1.641 2 M HN 0.380 nan 8.290 nan 0.000 0.455 3 V N 2.404 122.381 119.914 0.104 0.000 2.370 3 V HA 0.245 4.365 4.120 0.000 0.000 0.279 3 V C -0.356 175.842 176.094 0.174 0.000 1.029 3 V CA -0.848 61.529 62.300 0.128 0.000 0.870 3 V CB 1.494 33.363 31.823 0.076 0.000 0.984 3 V HN 0.797 nan 8.190 nan 0.000 0.451 4 W N 4.455 125.769 121.300 0.024 0.000 2.368 4 W HA 0.128 4.788 4.660 0.000 0.000 0.316 4 W C 0.500 177.032 176.519 0.023 0.000 1.375 4 W CA 0.097 57.459 57.345 0.030 0.000 1.261 4 W CB 1.135 30.620 29.460 0.041 0.000 1.298 4 W HN 0.591 nan 8.180 nan 0.000 0.539 5 T N 8.017 122.379 114.554 -0.320 0.000 2.851 5 T HA 0.127 4.477 4.350 0.000 0.000 0.298 5 T C -0.964 173.654 174.700 -0.138 0.000 0.977 5 T CA -1.374 60.611 62.100 -0.193 0.000 1.126 5 T CB 1.314 70.056 68.868 -0.209 0.000 0.916 5 T HN 0.384 nan 8.240 nan 0.000 0.529 6 P HA 0.125 nan 4.420 nan 0.000 0.245 6 P C -0.027 177.265 177.300 -0.012 0.000 1.206 6 P CA 0.066 63.178 63.100 0.020 0.000 0.781 6 P CB 0.181 31.905 31.700 0.041 0.000 0.994 7 V N 1.465 121.352 119.914 -0.044 0.000 2.432 7 V HA 0.148 4.268 4.120 0.000 0.000 0.275 7 V C 0.381 176.443 176.094 -0.053 0.000 1.043 7 V CA -0.496 61.779 62.300 -0.041 0.000 0.925 7 V CB -0.587 31.209 31.823 -0.044 0.000 0.985 7 V HN 0.119 nan 8.190 nan 0.000 0.466 8 N N 3.770 122.454 118.700 -0.027 0.000 2.700 8 N HA -0.251 4.490 4.740 0.000 0.000 0.265 8 N C 0.331 175.834 175.510 -0.012 0.000 0.975 8 N CA 0.953 53.995 53.050 -0.013 0.000 0.800 8 N CB -0.895 37.572 38.487 -0.034 0.000 0.908 8 N HN 0.862 nan 8.380 nan 0.000 0.551 9 N N -0.134 118.563 118.700 -0.007 0.000 2.497 9 N HA 0.019 4.759 4.740 0.000 0.000 0.284 9 N C -0.722 174.796 175.510 0.014 0.000 1.459 9 N CA -0.468 52.566 53.050 -0.027 0.000 0.899 9 N CB 0.287 38.694 38.487 -0.133 0.000 1.316 9 N HN 0.107 nan 8.380 nan 0.000 0.500 10 K N 0.871 121.300 120.400 0.049 0.000 2.414 10 K HA 0.105 4.425 4.320 0.000 0.000 0.272 10 K C 0.172 176.624 176.600 -0.246 0.000 0.993 10 K CA 0.345 56.568 56.287 -0.107 0.000 0.964 10 K CB 0.815 33.245 32.500 -0.116 0.000 0.925 10 K HN 0.219 nan 8.250 nan 0.000 0.487 11 M N 1.511 120.813 119.600 -0.496 0.000 2.716 11 M HA 0.397 4.877 4.480 0.000 0.000 0.307 11 M C -0.352 175.478 176.300 -0.783 0.000 1.223 11 M CA -0.618 54.447 55.300 -0.392 0.000 0.871 11 M CB 0.987 33.536 32.600 -0.085 0.000 1.739 11 M HN 0.425 nan 8.290 nan 0.000 0.475 12 F N 0.156 120.138 119.950 0.054 0.000 2.619 12 F HA 0.282 4.809 4.527 0.000 0.000 0.382 12 F C 0.531 176.349 175.800 0.030 0.000 1.466 12 F CA -0.324 57.698 58.000 0.037 0.000 1.137 12 F CB 0.425 39.456 39.000 0.051 0.000 1.205 12 F HN 0.503 nan 8.300 nan 0.000 0.525 13 E N -0.872 119.393 120.200 0.109 0.000 3.395 13 E HA -0.222 4.128 4.350 0.000 0.000 0.254 13 E C -0.042 176.592 176.600 0.056 0.000 1.446 13 E CA 1.023 57.452 56.400 0.048 0.000 2.083 13 E CB -1.022 28.659 29.700 -0.033 0.000 2.051 13 E HN 0.219 nan 8.360 nan 0.000 0.502 14 T N 1.024 115.533 114.554 -0.075 0.000 2.822 14 T HA 0.208 4.558 4.350 0.000 0.000 0.288 14 T C 0.923 175.496 174.700 -0.213 0.000 0.991 14 T CA 1.349 63.280 62.100 -0.282 0.000 1.176 14 T CB -0.614 67.939 68.868 -0.526 0.000 0.951 14 T HN 0.443 nan 8.240 nan 0.000 0.526 15 F N 0.525 120.538 119.950 0.105 0.000 2.411 15 F HA -0.284 4.243 4.527 -0.000 0.000 0.393 15 F C 1.995 177.872 175.800 0.129 0.000 0.576 15 F CA 0.325 58.369 58.000 0.073 0.000 1.609 15 F CB -1.810 37.167 39.000 -0.039 0.000 2.186 15 F HN 0.561 nan 8.300 nan 0.000 0.274 16 S N -0.891 115.010 115.700 0.335 0.000 2.474 16 S HA -0.110 4.360 4.470 0.000 0.000 0.235 16 S C 1.147 175.864 174.600 0.194 0.000 0.997 16 S CA 1.208 59.564 58.200 0.260 0.000 0.949 16 S CB -0.206 63.147 63.200 0.255 0.000 0.766 16 S HN 0.480 nan 8.310 nan 0.000 0.517 17 Y N 0.799 121.202 120.300 0.171 0.000 2.457 17 Y HA 0.420 4.970 4.550 0.000 0.000 0.263 17 Y C 0.638 176.628 175.900 0.150 0.000 1.164 17 Y CA -0.220 57.984 58.100 0.175 0.000 1.274 17 Y CB 0.082 38.629 38.460 0.145 0.000 1.097 17 Y HN 0.149 nan 8.280 nan 0.000 0.523 18 L N 0.490 121.860 121.223 0.245 0.000 2.400 18 L HA 0.384 4.724 4.340 0.000 0.000 0.264 18 L C -1.944 174.981 176.870 0.091 0.000 1.061 18 L CA -2.234 52.692 54.840 0.143 0.000 0.799 18 L CB 0.311 42.424 42.059 0.090 0.000 1.240 18 L HN -0.135 nan 8.230 nan 0.000 0.461 19 P HA 0.123 nan 4.420 nan 0.000 0.268 19 P C -2.485 174.824 177.300 0.015 0.000 1.208 19 P CA -0.803 62.316 63.100 0.032 0.000 0.777 19 P CB -0.434 31.271 31.700 0.009 0.000 0.875 20 P HA 0.033 nan 4.420 nan 0.000 0.264 20 P C -0.344 176.945 177.300 -0.018 0.000 1.183 20 P CA 0.347 63.455 63.100 0.013 0.000 0.763 20 P CB 0.221 31.936 31.700 0.024 0.000 0.807 21 L N 2.444 123.648 121.223 -0.032 0.000 2.455 21 L HA 0.140 4.480 4.340 0.000 0.000 0.272 21 L C 1.441 178.285 176.870 -0.042 0.000 1.174 21 L CA -0.213 54.579 54.840 -0.080 0.000 0.869 21 L CB -0.055 41.931 42.059 -0.123 0.000 1.130 21 L HN 0.472 nan 8.230 nan 0.000 0.474 22 T N -2.013 112.508 114.554 -0.055 0.000 2.788 22 T HA 0.072 4.422 4.350 0.000 0.000 0.287 22 T C 0.807 175.495 174.700 -0.021 0.000 1.007 22 T CA -0.799 61.282 62.100 -0.031 0.000 1.005 22 T CB 1.079 69.925 68.868 -0.035 0.000 1.012 22 T HN 0.504 nan 8.240 nan 0.000 0.530 23 D N 0.013 120.409 120.400 -0.007 0.000 2.133 23 D HA -0.126 4.514 4.640 0.000 0.000 0.195 23 D C 1.839 178.140 176.300 0.001 0.000 0.997 23 D CA 1.519 55.522 54.000 0.005 0.000 0.840 23 D CB -0.246 40.557 40.800 0.004 0.000 0.947 23 D HN 0.871 nan 8.370 nan 0.000 0.452 24 E N 0.143 120.335 120.200 -0.013 0.000 2.110 24 E HA -0.187 4.163 4.350 0.000 0.000 0.193 24 E C 1.926 178.504 176.600 -0.036 0.000 0.988 24 E CA 0.789 57.178 56.400 -0.019 0.000 0.804 24 E CB 0.131 29.816 29.700 -0.024 0.000 0.745 24 E HN 0.331 nan 8.360 nan 0.000 0.458 25 Q N -0.010 119.752 119.800 -0.064 0.000 2.083 25 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 25 Q C 2.273 178.203 176.000 -0.116 0.000 0.969 25 Q CA 1.145 56.875 55.803 -0.123 0.000 0.838 25 Q CB 0.046 28.678 28.738 -0.176 0.000 0.900 25 Q HN 0.363 nan 8.270 nan 0.000 0.436 26 I N 0.587 121.131 120.570 -0.043 0.000 2.179 26 I HA -0.288 3.882 4.170 0.000 0.000 0.242 26 I C 2.395 178.577 176.117 0.108 0.000 1.088 26 I CA 1.049 62.393 61.300 0.074 0.000 1.357 26 I CB -0.382 37.707 38.000 0.148 0.000 1.051 26 I HN 0.159 nan 8.210 nan 0.000 0.409 27 A N 0.698 123.554 122.820 0.061 0.000 1.933 27 A HA -0.168 4.152 4.320 0.000 0.000 0.218 27 A C 2.534 180.157 177.584 0.065 0.000 1.175 27 A CA 1.850 53.925 52.037 0.064 0.000 0.628 27 A CB -0.828 18.195 19.000 0.038 0.000 0.814 27 A HN 0.440 nan 8.150 nan 0.000 0.444 28 A N -1.159 121.678 122.820 0.029 0.000 1.933 28 A HA -0.169 4.151 4.320 0.000 0.000 0.218 28 A C 2.101 179.731 177.584 0.077 0.000 1.175 28 A CA 1.617 53.668 52.037 0.024 0.000 0.628 28 A CB -0.411 18.568 19.000 -0.036 0.000 0.814 28 A HN 0.495 nan 8.150 nan 0.000 0.444 29 Q N -0.252 119.601 119.800 0.088 0.000 2.119 29 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 29 Q C 2.317 178.515 176.000 0.330 0.000 0.972 29 Q CA 1.556 57.496 55.803 0.227 0.000 0.847 29 Q CB -0.808 28.085 28.738 0.258 0.000 0.903 29 Q HN 0.500 nan 8.270 nan 0.000 0.433 30 V N 1.861 121.926 119.914 0.252 0.000 2.343 30 V HA -0.224 3.896 4.120 0.000 0.000 0.247 30 V C 1.718 177.906 176.094 0.158 0.000 1.051 30 V CA 1.893 64.312 62.300 0.199 0.000 1.036 30 V CB -0.541 31.369 31.823 0.144 0.000 0.654 30 V HN 0.228 nan 8.190 nan 0.000 0.451 31 D N -0.971 119.512 120.400 0.139 0.000 2.144 31 D HA -0.199 4.442 4.640 0.000 0.000 0.199 31 D C 1.951 178.327 176.300 0.128 0.000 0.984 31 D CA 1.372 55.435 54.000 0.105 0.000 0.834 31 D CB -0.288 40.565 40.800 0.088 0.000 0.955 31 D HN 0.515 nan 8.370 nan 0.000 0.465 32 Y N 1.418 121.749 120.300 0.051 0.000 2.128 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 32 Y C 2.270 178.174 175.900 0.007 0.000 1.154 32 Y CA 1.006 59.133 58.100 0.044 0.000 1.149 32 Y CB -0.529 38.015 38.460 0.140 0.000 0.976 32 Y HN -0.076 nan 8.280 nan 0.000 0.505 33 I N -1.334 119.331 120.570 0.158 0.000 2.118 33 I HA -0.367 3.803 4.170 0.000 0.000 0.241 33 I C 2.268 178.327 176.117 -0.096 0.000 1.070 33 I CA 1.609 62.989 61.300 0.133 0.000 1.327 33 I CB -0.740 37.401 38.000 0.235 0.000 1.034 33 I HN 0.030 nan 8.210 nan 0.000 0.405 34 V N 0.982 120.869 119.914 -0.045 0.000 2.295 34 V HA -0.292 3.828 4.120 0.000 0.000 0.246 34 V C 2.680 178.674 176.094 -0.168 0.000 1.049 34 V CA 1.985 64.243 62.300 -0.070 0.000 1.024 34 V CB -1.050 30.765 31.823 -0.012 0.000 0.648 34 V HN 0.523 nan 8.190 nan 0.000 0.447 35 A N -0.082 122.618 122.820 -0.199 0.000 2.019 35 A HA -0.194 4.126 4.320 0.000 0.000 0.219 35 A C 1.930 179.271 177.584 -0.405 0.000 1.164 35 A CA 1.819 53.715 52.037 -0.235 0.000 0.644 35 A CB -0.486 18.413 19.000 -0.168 0.000 0.805 35 A HN 0.632 nan 8.150 nan 0.000 0.449 36 N N -1.255 117.021 118.700 -0.706 0.000 2.236 36 N HA 0.136 4.876 4.740 0.000 0.000 0.196 36 N C 0.994 175.968 175.510 -0.892 0.000 1.114 36 N CA 0.822 53.232 53.050 -1.067 0.000 0.859 36 N CB 0.532 37.688 38.487 -2.218 0.000 0.982 36 N HN 0.579 nan 8.380 nan 0.000 0.493 37 G N 0.784 109.287 108.800 -0.496 0.000 2.160 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 37 G C -0.214 174.666 174.900 -0.034 0.000 1.008 37 G CA -0.148 44.826 45.100 -0.209 0.000 0.724 37 G HN 0.202 nan 8.290 nan 0.000 0.514 38 W N -0.497 120.796 121.300 -0.012 0.000 2.253 38 W HA 0.682 5.342 4.660 -0.000 0.000 0.348 38 W C 0.777 177.313 176.519 0.028 0.000 1.229 38 W CA -1.648 55.704 57.345 0.012 0.000 1.335 38 W CB 0.218 29.666 29.460 -0.021 0.000 1.165 38 W HN 0.046 nan 8.180 nan 0.000 0.631 39 I N 4.106 124.861 120.570 0.308 0.000 2.297 39 I HA 0.138 4.308 4.170 0.000 0.000 0.291 39 I C -1.951 174.202 176.117 0.060 0.000 1.033 39 I CA -1.856 59.549 61.300 0.175 0.000 1.253 39 I CB 0.600 38.728 38.000 0.214 0.000 1.396 39 I HN -0.184 nan 8.210 nan 0.000 0.476 40 P HA 0.176 nan 4.420 nan 0.000 0.275 40 P C -0.800 176.464 177.300 -0.060 0.000 1.228 40 P CA -0.406 62.676 63.100 -0.030 0.000 0.786 40 P CB 1.033 32.745 31.700 0.019 0.000 0.927 41 C N 3.327 122.565 119.300 -0.103 0.000 3.171 41 C HA 0.593 5.053 4.460 0.000 0.000 0.336 41 C C -1.481 173.513 174.990 0.007 0.000 1.198 41 C CA -0.518 58.494 59.018 -0.010 0.000 1.319 41 C CB 0.341 28.123 27.740 0.070 0.000 1.682 41 C HN 0.454 nan 8.230 nan 0.000 0.497 42 L N 3.757 125.069 121.223 0.150 0.000 2.334 42 L HA 0.707 5.047 4.340 0.000 0.000 0.276 42 L C -0.243 176.812 176.870 0.308 0.000 1.014 42 L CA -0.155 54.792 54.840 0.179 0.000 0.815 42 L CB 1.720 43.885 42.059 0.178 0.000 1.268 42 L HN 0.678 nan 8.230 nan 0.000 0.428 43 E N 2.405 122.786 120.200 0.303 0.000 2.367 43 E HA 0.636 4.986 4.350 0.000 0.000 0.273 43 E C -1.583 175.351 176.600 0.557 0.000 0.903 43 E CA -0.679 55.960 56.400 0.398 0.000 0.764 43 E CB 2.998 32.886 29.700 0.312 0.000 1.252 43 E HN 0.383 nan 8.360 nan 0.000 0.446 44 F N -0.622 119.497 119.950 0.282 0.000 2.645 44 F HA 0.913 5.440 4.527 0.000 0.000 0.310 44 F C -1.500 174.113 175.800 -0.312 0.000 1.102 44 F CA -0.977 57.023 58.000 -0.001 0.000 0.952 44 F CB 1.456 40.366 39.000 -0.150 0.000 1.326 44 F HN 0.551 nan 8.300 nan 0.000 0.456 45 A N 1.361 123.837 122.820 -0.573 0.000 2.604 45 A HA 0.486 4.806 4.320 0.000 0.000 0.295 45 A C 0.069 177.411 177.584 -0.402 0.000 1.067 45 A CA -0.628 50.961 52.037 -0.746 0.000 0.683 45 A CB 1.554 19.657 19.000 -1.494 0.000 1.281 45 A HN 0.955 nan 8.150 nan 0.000 0.407 46 E N -0.183 119.802 120.200 -0.357 0.000 2.077 46 E HA -0.101 4.249 4.350 0.000 0.000 0.193 46 E C -0.227 176.110 176.600 -0.438 0.000 0.989 46 E CA 1.448 57.590 56.400 -0.430 0.000 0.800 46 E CB -0.046 29.283 29.700 -0.617 0.000 0.746 46 E HN 0.758 nan 8.360 nan 0.000 0.452 47 H N -1.940 117.119 119.070 -0.020 0.000 2.821 47 H HA 0.320 4.876 4.556 0.000 0.000 0.373 47 H C -1.114 174.077 175.328 -0.229 0.000 1.165 47 H CA -0.719 55.348 56.048 0.032 0.000 1.154 47 H CB 2.038 31.821 29.762 0.035 0.000 1.765 47 H HN -0.173 nan 8.280 nan 0.000 0.549 48 S N 2.150 117.744 115.700 -0.177 0.000 2.640 48 S HA 0.358 4.828 4.470 0.000 0.000 0.320 48 S C -1.195 173.441 174.600 0.060 0.000 1.097 48 S CA -0.810 57.324 58.200 -0.109 0.000 1.092 48 S CB -0.147 62.825 63.200 -0.379 0.000 0.988 48 S HN 0.587 nan 8.310 nan 0.000 0.470 49 N N 5.324 124.078 118.700 0.091 0.000 2.284 49 N HA 0.391 5.131 4.740 0.000 0.000 0.300 49 N C -1.922 173.569 175.510 -0.032 0.000 1.047 49 N CA -1.553 51.510 53.050 0.022 0.000 0.821 49 N CB 2.057 40.551 38.487 0.012 0.000 1.337 49 N HN 0.373 nan 8.380 nan 0.000 0.482 50 P HA -0.119 nan 4.420 nan 0.000 0.218 50 P C 0.409 177.554 177.300 -0.260 0.000 1.148 50 P CA 1.388 64.394 63.100 -0.157 0.000 0.822 50 P CB 0.579 32.200 31.700 -0.133 0.000 0.784 51 E N -0.315 119.757 120.200 -0.213 0.000 2.347 51 E HA -0.054 4.296 4.350 0.000 0.000 0.196 51 E C 0.853 177.223 176.600 -0.382 0.000 1.008 51 E CA 0.602 56.835 56.400 -0.278 0.000 0.852 51 E CB -0.373 29.257 29.700 -0.116 0.000 0.783 51 E HN 0.348 nan 8.360 nan 0.000 0.505 52 E N 0.114 120.171 120.200 -0.238 0.000 2.044 52 E HA 0.065 4.415 4.350 0.000 0.000 0.282 52 E C -0.055 176.454 176.600 -0.152 0.000 1.031 52 E CA -0.203 56.146 56.400 -0.085 0.000 0.824 52 E CB 0.368 30.124 29.700 0.093 0.000 1.076 52 E HN 0.160 nan 8.360 nan 0.000 0.395 53 F N 1.917 121.822 119.950 -0.075 0.000 2.084 53 F HA -0.137 4.391 4.527 0.000 0.000 0.296 53 F C 0.853 176.481 175.800 -0.288 0.000 1.111 53 F CA 0.990 58.823 58.000 -0.278 0.000 1.224 53 F CB -0.200 38.498 39.000 -0.504 0.000 0.991 53 F HN 0.422 nan 8.300 nan 0.000 0.471 54 Y N -1.072 119.381 120.300 0.256 0.000 2.323 54 Y HA 0.239 4.789 4.550 0.000 0.000 0.331 54 Y C -0.113 175.987 175.900 0.334 0.000 1.092 54 Y CA -1.591 56.625 58.100 0.194 0.000 1.150 54 Y CB 0.323 38.869 38.460 0.144 0.000 1.200 54 Y HN -0.119 nan 8.280 nan 0.000 0.472 55 W N 0.323 121.703 121.300 0.133 0.000 2.767 55 W HA 0.494 5.154 4.660 0.000 0.000 0.375 55 W C -0.346 176.106 176.519 -0.112 0.000 1.461 55 W CA -1.462 55.867 57.345 -0.027 0.000 1.415 55 W CB 0.396 29.820 29.460 -0.061 0.000 1.581 55 W HN 0.182 nan 8.180 nan 0.000 0.672 56 T N 2.454 116.916 114.554 -0.154 0.000 2.806 56 T HA 0.280 4.630 4.350 0.000 0.000 0.290 56 T C 0.133 174.680 174.700 -0.254 0.000 0.966 56 T CA -0.525 61.340 62.100 -0.390 0.000 1.060 56 T CB 0.427 68.744 68.868 -0.917 0.000 0.927 56 T HN 0.209 nan 8.240 nan 0.000 0.485 57 M N 4.325 123.919 119.600 -0.010 0.000 2.219 57 M HA 0.157 4.637 4.480 0.000 0.000 0.353 57 M C -0.313 176.198 176.300 0.351 0.000 1.304 57 M CA -0.396 55.005 55.300 0.168 0.000 1.115 57 M CB 0.478 33.155 32.600 0.128 0.000 1.664 57 M HN 0.701 nan 8.290 nan 0.000 0.459 58 W N 8.825 130.314 121.300 0.315 0.000 2.437 58 W HA 0.167 4.827 4.660 0.000 0.000 0.312 58 W C -0.095 176.542 176.519 0.196 0.000 1.242 58 W CA -0.161 57.391 57.345 0.345 0.000 1.340 58 W CB 0.387 30.018 29.460 0.285 0.000 1.327 58 W HN 0.907 nan 8.180 nan 0.000 0.476 59 K N 1.848 122.044 120.400 -0.340 0.000 1.751 59 K HA -0.306 4.014 4.320 0.000 0.000 0.134 59 K C -0.307 176.259 176.600 -0.056 0.000 1.167 59 K CA 1.403 57.511 56.287 -0.298 0.000 0.330 59 K CB -1.381 30.863 32.500 -0.426 0.000 0.663 59 K HN 0.523 nan 8.250 nan 0.000 0.817 60 L N 1.180 122.394 121.223 -0.014 0.000 2.309 60 L HA 0.477 4.817 4.340 0.000 0.000 0.261 60 L C -2.417 174.442 176.870 -0.019 0.000 1.021 60 L CA -2.307 52.554 54.840 0.035 0.000 0.823 60 L CB 1.848 43.961 42.059 0.090 0.000 1.366 60 L HN 0.325 nan 8.230 nan 0.000 0.423 61 P HA 0.079 nan 4.420 nan 0.000 0.266 61 P C -0.576 176.402 177.300 -0.536 0.000 1.195 61 P CA 0.261 63.141 63.100 -0.366 0.000 0.768 61 P CB 0.326 31.619 31.700 -0.677 0.000 0.838 62 M N 2.949 122.384 119.600 -0.275 0.000 3.596 62 M HA 0.188 4.668 4.480 0.000 0.000 0.219 62 M C -0.443 175.811 176.300 -0.076 0.000 1.471 62 M CA -0.098 55.136 55.300 -0.111 0.000 1.644 62 M CB -0.923 31.678 32.600 0.002 0.000 1.083 62 M HN 0.188 nan 8.290 nan 0.000 0.579 63 F N 0.739 120.750 119.950 0.102 0.000 2.572 63 F HA 0.281 4.808 4.527 0.000 0.000 0.370 63 F C 1.646 177.488 175.800 0.070 0.000 1.103 63 F CA 0.946 59.000 58.000 0.089 0.000 1.286 63 F CB 0.066 39.108 39.000 0.069 0.000 1.105 63 F HN 0.758 nan 8.300 nan 0.000 0.583 64 G N 0.964 109.913 108.800 0.248 0.000 2.189 64 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 64 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 64 G C 0.304 175.267 174.900 0.105 0.000 0.975 64 G CA -0.087 45.104 45.100 0.151 0.000 0.644 64 G HN 0.948 nan 8.290 nan 0.000 0.537 65 C N 1.484 120.844 119.300 0.100 0.000 2.651 65 C HA 0.617 5.077 4.460 0.000 0.000 0.410 65 C C 1.639 176.663 174.990 0.057 0.000 1.372 65 C CA -0.008 59.053 59.018 0.072 0.000 1.707 65 C CB -0.464 27.315 27.740 0.064 0.000 2.501 65 C HN 0.475 nan 8.230 nan 0.000 0.598 66 R N 2.602 123.129 120.500 0.044 0.000 2.596 66 R HA 0.181 4.521 4.340 0.000 0.000 0.369 66 R C -0.687 175.628 176.300 0.025 0.000 1.042 66 R CA -0.157 55.959 56.100 0.027 0.000 1.120 66 R CB 0.209 30.520 30.300 0.019 0.000 1.353 66 R HN 0.704 nan 8.270 nan 0.000 0.564 67 D N 1.190 121.611 120.400 0.034 0.000 2.462 67 D HA 0.177 4.817 4.640 0.000 0.000 0.245 67 D C -1.611 174.713 176.300 0.040 0.000 1.122 67 D CA -2.411 51.609 54.000 0.034 0.000 0.864 67 D CB 1.880 42.701 40.800 0.035 0.000 1.098 67 D HN -0.136 nan 8.370 nan 0.000 0.541 68 P HA -0.163 nan 4.420 nan 0.000 0.218 68 P C 1.600 178.928 177.300 0.046 0.000 1.148 68 P CA 0.807 63.935 63.100 0.047 0.000 0.822 68 P CB 0.244 31.971 31.700 0.046 0.000 0.784 69 M N -0.427 119.196 119.600 0.039 0.000 2.159 69 M HA -0.122 4.359 4.480 0.000 0.000 0.263 69 M C 2.350 178.674 176.300 0.041 0.000 1.063 69 M CA 1.459 56.780 55.300 0.036 0.000 1.110 69 M CB -1.767 30.851 32.600 0.030 0.000 1.374 69 M HN 0.083 nan 8.290 nan 0.000 0.411 70 Q N -0.058 119.769 119.800 0.045 0.000 2.050 70 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 70 Q C 2.115 178.152 176.000 0.062 0.000 0.980 70 Q CA 1.709 57.545 55.803 0.054 0.000 0.840 70 Q CB 0.069 28.841 28.738 0.056 0.000 0.898 70 Q HN 0.339 nan 8.270 nan 0.000 0.424 71 V N 1.126 121.075 119.914 0.059 0.000 2.287 71 V HA -0.307 3.813 4.120 0.000 0.000 0.248 71 V C 2.318 178.441 176.094 0.048 0.000 1.053 71 V CA 1.694 64.030 62.300 0.059 0.000 1.027 71 V CB -0.623 31.235 31.823 0.059 0.000 0.646 71 V HN 0.377 nan 8.190 nan 0.000 0.447 72 L N -0.654 120.596 121.223 0.045 0.000 2.083 72 L HA -0.186 4.154 4.340 0.000 0.000 0.209 72 L C 2.798 179.680 176.870 0.021 0.000 1.083 72 L CA 1.663 56.523 54.840 0.033 0.000 0.752 72 L CB -0.609 41.471 42.059 0.036 0.000 0.899 72 L HN 0.231 nan 8.230 nan 0.000 0.433 73 R N -0.393 120.126 120.500 0.032 0.000 2.096 73 R HA -0.134 4.206 4.340 0.000 0.000 0.235 73 R C 2.187 178.510 176.300 0.039 0.000 1.127 73 R CA 0.926 57.045 56.100 0.033 0.000 0.968 73 R CB -0.158 30.169 30.300 0.045 0.000 0.861 73 R HN 0.328 nan 8.270 nan 0.000 0.440 74 E N 0.726 120.965 120.200 0.064 0.000 2.152 74 E HA -0.110 4.240 4.350 0.000 0.000 0.192 74 E C 2.015 178.564 176.600 -0.085 0.000 0.983 74 E CA 0.803 57.259 56.400 0.093 0.000 0.818 74 E CB -0.086 29.731 29.700 0.195 0.000 0.758 74 E HN 0.372 nan 8.360 nan 0.000 0.467 75 I N 0.454 120.978 120.570 -0.076 0.000 2.163 75 I HA -0.269 3.901 4.170 0.000 0.000 0.243 75 I C 2.367 178.380 176.117 -0.173 0.000 1.085 75 I CA 0.830 62.049 61.300 -0.135 0.000 1.347 75 I CB -0.308 37.657 38.000 -0.057 0.000 1.044 75 I HN -0.058 nan 8.210 nan 0.000 0.408 76 V N 0.937 120.787 119.914 -0.106 0.000 2.295 76 V HA -0.303 3.817 4.120 0.000 0.000 0.246 76 V C 2.704 178.709 176.094 -0.147 0.000 1.049 76 V CA 2.080 64.320 62.300 -0.099 0.000 1.024 76 V CB -1.028 30.768 31.823 -0.045 0.000 0.648 76 V HN 0.506 nan 8.190 nan 0.000 0.447 77 A N -1.079 121.666 122.820 -0.125 0.000 1.902 77 A HA -0.288 4.032 4.320 0.000 0.000 0.217 77 A C 2.430 179.748 177.584 -0.444 0.000 1.181 77 A CA 2.106 54.082 52.037 -0.101 0.000 0.623 77 A CB -1.202 17.889 19.000 0.151 0.000 0.818 77 A HN 0.619 nan 8.150 nan 0.000 0.443 78 C N -0.030 118.699 119.300 -0.952 0.000 2.436 78 C HA -0.124 4.336 4.460 0.000 0.000 0.277 78 C C 3.220 177.761 174.990 -0.749 0.000 1.241 78 C CA 2.406 60.421 59.018 -1.671 0.000 1.721 78 C CB -1.453 25.292 27.740 -1.658 0.000 2.043 78 C HN 0.744 nan 8.230 nan 0.000 0.472 79 T N -1.039 113.247 114.554 -0.446 0.000 2.881 79 T HA -0.206 4.144 4.350 0.000 0.000 0.270 79 T C 1.882 176.453 174.700 -0.215 0.000 1.068 79 T CA 1.814 63.762 62.100 -0.254 0.000 1.131 79 T CB -0.534 68.231 68.868 -0.172 0.000 0.871 79 T HN 0.752 nan 8.240 nan 0.000 0.479 80 K N 1.446 121.710 120.400 -0.227 0.000 2.057 80 K HA 0.115 4.436 4.320 0.000 0.000 0.206 80 K C 2.586 179.053 176.600 -0.221 0.000 1.050 80 K CA 1.080 57.262 56.287 -0.175 0.000 0.935 80 K CB -0.531 31.894 32.500 -0.125 0.000 0.715 80 K HN 0.397 nan 8.250 nan 0.000 0.439 81 A N 0.146 122.788 122.820 -0.295 0.000 2.014 81 A HA 0.013 4.333 4.320 0.000 0.000 0.218 81 A C 0.444 177.534 177.584 -0.823 0.000 1.163 81 A CA 0.750 52.510 52.037 -0.460 0.000 0.652 81 A CB -0.051 18.769 19.000 -0.300 0.000 0.808 81 A HN 0.288 nan 8.150 nan 0.000 0.449 82 F N -0.517 119.264 119.950 -0.282 0.000 2.622 82 F HA 0.313 4.840 4.527 0.000 0.000 0.338 82 F C -1.818 173.859 175.800 -0.206 0.000 1.334 82 F CA -1.762 56.088 58.000 -0.250 0.000 1.179 82 F CB 1.639 40.408 39.000 -0.385 0.000 1.471 82 F HN 0.057 nan 8.300 nan 0.000 0.576 83 P HA -0.065 nan 4.420 nan 0.000 0.233 83 P C 0.325 177.583 177.300 -0.070 0.000 1.167 83 P CA 1.181 64.232 63.100 -0.081 0.000 0.770 83 P CB 0.458 32.105 31.700 -0.089 0.000 0.837 84 D N -0.702 119.671 120.400 -0.045 0.000 2.398 84 D HA 0.210 4.850 4.640 0.000 0.000 0.210 84 D C 0.846 177.072 176.300 -0.124 0.000 1.094 84 D CA -0.000 53.955 54.000 -0.076 0.000 0.839 84 D CB 0.603 41.375 40.800 -0.047 0.000 0.963 84 D HN 0.117 nan 8.370 nan 0.000 0.506 85 A N 0.193 122.963 122.820 -0.083 0.000 2.279 85 A HA 0.436 4.756 4.320 0.000 0.000 0.303 85 A C -0.633 176.819 177.584 -0.219 0.000 1.108 85 A CA -0.445 51.526 52.037 -0.110 0.000 0.830 85 A CB 0.404 19.421 19.000 0.027 0.000 1.106 85 A HN -0.005 nan 8.150 nan 0.000 0.493 86 Y N 0.213 120.381 120.300 -0.220 0.000 2.442 86 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 86 Y C 0.293 176.135 175.900 -0.096 0.000 1.129 86 Y CA 0.632 58.600 58.100 -0.220 0.000 1.365 86 Y CB 0.833 39.037 38.460 -0.426 0.000 1.233 86 Y HN 0.300 nan 8.280 nan 0.000 0.529 87 V N 4.885 124.923 119.914 0.206 0.000 2.638 87 V HA 0.569 4.689 4.120 0.000 0.000 0.306 87 V C -0.665 175.588 176.094 0.265 0.000 1.052 87 V CA -1.165 61.278 62.300 0.239 0.000 0.885 87 V CB 1.961 33.818 31.823 0.056 0.000 0.999 87 V HN 0.785 nan 8.190 nan 0.000 0.424 88 R N 3.700 124.373 120.500 0.287 0.000 2.750 88 R HA 0.861 5.201 4.340 0.000 0.000 0.281 88 R C -1.591 174.647 176.300 -0.103 0.000 0.972 88 R CA -0.893 55.238 56.100 0.052 0.000 0.912 88 R CB 2.230 32.518 30.300 -0.020 0.000 1.187 88 R HN 0.526 nan 8.270 nan 0.000 0.464 89 L N 3.243 124.255 121.223 -0.351 0.000 2.289 89 L HA 0.538 4.878 4.340 0.000 0.000 0.285 89 L C -0.589 176.007 176.870 -0.458 0.000 1.049 89 L CA -0.401 54.199 54.840 -0.401 0.000 0.804 89 L CB 1.710 43.452 42.059 -0.528 0.000 1.195 89 L HN 0.678 nan 8.230 nan 0.000 0.428 90 V N 2.184 121.891 119.914 -0.344 0.000 3.141 90 V HA 1.072 5.192 4.120 0.000 0.000 0.312 90 V C -0.664 175.158 176.094 -0.454 0.000 1.157 90 V CA -0.215 61.836 62.300 -0.415 0.000 1.041 90 V CB 1.435 32.961 31.823 -0.496 0.000 1.071 90 V HN 1.173 nan 8.190 nan 0.000 0.441 91 A N 1.268 123.769 122.820 -0.531 0.000 2.486 91 A HA 0.918 5.238 4.320 0.000 0.000 0.300 91 A C -1.509 175.718 177.584 -0.595 0.000 1.048 91 A CA -0.434 51.335 52.037 -0.446 0.000 0.696 91 A CB 1.482 20.445 19.000 -0.062 0.000 1.278 91 A HN 0.853 nan 8.150 nan 0.000 0.405 92 F N 0.987 120.904 119.950 -0.055 0.000 2.458 92 F HA 0.517 5.044 4.527 0.000 0.000 0.330 92 F C 0.218 175.979 175.800 -0.064 0.000 1.082 92 F CA -0.715 57.237 58.000 -0.079 0.000 0.995 92 F CB 1.814 40.809 39.000 -0.008 0.000 1.170 92 F HN 0.541 nan 8.300 nan 0.000 0.478 93 D N 1.949 122.390 120.400 0.070 0.000 2.349 93 D HA 0.097 4.737 4.640 0.000 0.000 0.232 93 D C 0.482 176.865 176.300 0.138 0.000 1.071 93 D CA -0.348 53.703 54.000 0.086 0.000 0.832 93 D CB 0.778 41.524 40.800 -0.090 0.000 1.086 93 D HN 0.602 nan 8.370 nan 0.000 0.504 94 N N 3.393 122.199 118.700 0.176 0.000 2.463 94 N HA -0.129 4.612 4.740 0.000 0.000 0.181 94 N C 0.818 176.380 175.510 0.087 0.000 1.078 94 N CA 0.491 53.617 53.050 0.127 0.000 0.902 94 N CB 0.230 38.804 38.487 0.145 0.000 0.970 94 N HN 0.352 nan 8.380 nan 0.000 0.451 95 Q N 1.124 120.983 119.800 0.098 0.000 2.062 95 Q HA 0.095 4.435 4.340 0.000 0.000 0.196 95 Q C 1.355 177.387 176.000 0.054 0.000 0.967 95 Q CA 1.197 57.044 55.803 0.074 0.000 0.832 95 Q CB -0.124 28.668 28.738 0.089 0.000 0.899 95 Q HN 0.421 nan 8.270 nan 0.000 0.442 96 K N 0.714 121.146 120.400 0.054 0.000 2.459 96 K HA -0.002 4.318 4.320 0.000 0.000 0.193 96 K C 0.076 176.687 176.600 0.020 0.000 1.030 96 K CA -0.052 56.252 56.287 0.030 0.000 1.026 96 K CB 0.177 32.689 32.500 0.019 0.000 0.809 96 K HN 0.160 nan 8.250 nan 0.000 0.504 97 Q N 0.786 120.604 119.800 0.029 0.000 2.439 97 Q HA -0.208 4.132 4.340 0.000 0.000 0.361 97 Q C -1.562 174.446 176.000 0.013 0.000 1.408 97 Q CA 0.206 56.019 55.803 0.016 0.000 1.052 97 Q CB -0.929 27.808 28.738 -0.003 0.000 1.233 97 Q HN 0.112 nan 8.270 nan 0.000 0.347 98 V N 1.176 121.113 119.914 0.038 0.000 3.204 98 V HA 0.319 4.439 4.120 0.000 0.000 0.298 98 V C -1.137 175.027 176.094 0.117 0.000 1.328 98 V CA -0.549 61.780 62.300 0.049 0.000 1.035 98 V CB 2.224 34.045 31.823 -0.004 0.000 1.095 98 V HN 0.513 nan 8.190 nan 0.000 0.442 99 Q N 2.508 122.403 119.800 0.158 0.000 2.313 99 Q HA 0.309 4.649 4.340 0.000 0.000 0.266 99 Q C 0.068 175.975 176.000 -0.155 0.000 0.989 99 Q CA 0.417 56.257 55.803 0.060 0.000 0.890 99 Q CB 1.119 29.875 28.738 0.030 0.000 1.200 99 Q HN 0.761 nan 8.270 nan 0.000 0.396 100 I N 4.154 124.525 120.570 -0.333 0.000 4.181 100 I HA 0.177 4.347 4.170 0.000 0.000 0.331 100 I C -0.406 175.461 176.117 -0.416 0.000 1.312 100 I CA 0.068 61.072 61.300 -0.494 0.000 1.146 100 I CB 0.652 38.054 38.000 -0.996 0.000 1.074 100 I HN 0.793 nan 8.210 nan 0.000 0.402 101 M N -1.136 118.281 119.600 -0.305 0.000 2.682 101 M HA 0.763 5.243 4.480 0.000 0.000 0.272 101 M C -1.049 175.160 176.300 -0.152 0.000 1.232 101 M CA -0.422 54.799 55.300 -0.131 0.000 0.849 101 M CB 1.867 34.504 32.600 0.062 0.000 1.695 101 M HN -0.184 nan 8.290 nan 0.000 0.481 102 G N 1.732 110.493 108.800 -0.066 0.000 2.503 102 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 102 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 102 G C -1.955 172.941 174.900 -0.006 0.000 1.575 102 G CA -0.533 44.472 45.100 -0.159 0.000 0.890 102 G HN 1.660 nan 8.290 nan 0.000 0.612 103 F N 0.173 120.099 119.950 -0.039 0.000 2.693 103 F HA 0.775 5.302 4.527 0.000 0.000 0.309 103 F C -1.416 174.424 175.800 0.068 0.000 1.129 103 F CA -1.656 56.361 58.000 0.029 0.000 0.948 103 F CB 1.029 40.138 39.000 0.181 0.000 1.315 103 F HN 0.480 nan 8.300 nan 0.000 0.447 104 L N 2.427 123.817 121.223 0.278 0.000 2.453 104 L HA 0.365 4.705 4.340 0.000 0.000 0.272 104 L C 0.886 177.905 176.870 0.248 0.000 1.182 104 L CA 0.183 55.145 54.840 0.203 0.000 0.858 104 L CB 1.537 43.693 42.059 0.162 0.000 1.120 104 L HN 0.782 nan 8.230 nan 0.000 0.474 105 V N 0.358 120.349 119.914 0.129 0.000 3.556 105 V HA 0.374 4.494 4.120 0.000 0.000 0.287 105 V C 0.196 176.314 176.094 0.041 0.000 1.422 105 V CA -0.123 62.247 62.300 0.117 0.000 1.038 105 V CB -0.100 31.763 31.823 0.067 0.000 0.850 105 V HN 0.806 nan 8.190 nan 0.000 0.437 106 Q N 0.720 120.529 119.800 0.016 0.000 2.386 106 Q HA 0.591 4.931 4.340 0.000 0.000 0.274 106 Q C -1.455 174.466 176.000 -0.131 0.000 1.011 106 Q CA -0.646 55.123 55.803 -0.057 0.000 0.867 106 Q CB 2.730 31.426 28.738 -0.070 0.000 1.409 106 Q HN 0.567 nan 8.270 nan 0.000 0.395 107 R N 2.352 122.704 120.500 -0.246 0.000 2.854 107 R HA 0.616 4.956 4.340 0.000 0.000 0.271 107 R C -2.549 173.481 176.300 -0.450 0.000 0.996 107 R CA -2.086 53.703 56.100 -0.518 0.000 0.961 107 R CB 1.266 31.281 30.300 -0.475 0.000 1.182 107 R HN 0.408 nan 8.270 nan 0.000 0.479 108 P HA 0.012 nan 4.420 nan 0.000 0.268 108 P C -0.104 177.112 177.300 -0.140 0.000 1.205 108 P CA -0.152 62.754 63.100 -0.325 0.000 0.771 108 P CB 0.643 32.145 31.700 -0.329 0.000 0.858 109 K N 0.976 121.326 120.400 -0.083 0.000 2.217 109 K HA -0.039 4.281 4.320 0.000 0.000 0.202 109 K C 1.465 178.055 176.600 -0.017 0.000 1.051 109 K CA 1.514 57.783 56.287 -0.030 0.000 0.952 109 K CB -0.934 31.546 32.500 -0.032 0.000 0.736 109 K HN 0.571 nan 8.250 nan 0.000 0.453 110 T N -0.493 114.047 114.554 -0.023 0.000 3.113 110 T HA 0.149 4.499 4.350 0.000 0.000 0.263 110 T C 0.938 175.645 174.700 0.012 0.000 1.143 110 T CA 0.067 62.163 62.100 -0.007 0.000 1.090 110 T CB -0.111 68.757 68.868 0.000 0.000 0.922 110 T HN 0.097 nan 8.240 nan 0.000 0.521 111 A N 2.830 125.670 122.820 0.034 0.000 2.409 111 A HA 0.495 4.815 4.320 0.000 0.000 0.267 111 A C 1.194 178.769 177.584 -0.015 0.000 1.127 111 A CA -0.853 51.244 52.037 0.100 0.000 0.795 111 A CB 0.161 19.303 19.000 0.237 0.000 1.061 111 A HN 0.554 nan 8.150 nan 0.000 0.502 112 R N 2.376 122.849 120.500 -0.045 0.000 2.629 112 R HA 0.093 4.433 4.340 0.000 0.000 0.408 112 R C -0.917 175.304 176.300 -0.131 0.000 1.057 112 R CA 0.247 56.238 56.100 -0.182 0.000 1.119 112 R CB 0.070 30.296 30.300 -0.123 0.000 1.403 112 R HN 0.660 nan 8.270 nan 0.000 0.576 113 D N 0.880 121.294 120.400 0.024 0.000 2.328 113 D HA 0.007 4.647 4.640 0.000 0.000 0.221 113 D C 0.299 176.727 176.300 0.215 0.000 1.072 113 D CA -0.257 53.820 54.000 0.129 0.000 0.850 113 D CB -0.229 40.703 40.800 0.221 0.000 0.922 113 D HN 0.330 nan 8.370 nan 0.000 0.516 114 F N -1.135 118.890 119.950 0.124 0.000 2.593 114 F HA 0.698 5.225 4.527 0.000 0.000 0.320 114 F C -0.558 175.260 175.800 0.029 0.000 1.060 114 F CA -1.320 56.745 58.000 0.109 0.000 0.940 114 F CB 1.169 40.325 39.000 0.261 0.000 1.268 114 F HN -0.388 nan 8.300 nan 0.000 0.475 115 Q N 2.485 122.363 119.800 0.130 0.000 2.274 115 Q HA 0.452 4.792 4.340 0.000 0.000 0.260 115 Q C -2.528 173.545 176.000 0.122 0.000 0.974 115 Q CA -2.104 53.694 55.803 -0.009 0.000 0.876 115 Q CB 1.700 30.375 28.738 -0.104 0.000 1.297 115 Q HN 0.469 nan 8.270 nan 0.000 0.446 116 P HA 0.005 nan 4.420 nan 0.000 0.268 116 P C 0.064 177.379 177.300 0.026 0.000 1.208 116 P CA 0.164 63.308 63.100 0.073 0.000 0.777 116 P CB 0.621 32.334 31.700 0.022 0.000 0.875 117 A N 3.425 126.271 122.820 0.043 0.000 1.927 117 A HA -0.261 4.059 4.320 0.000 0.000 0.220 117 A C 1.681 179.267 177.584 0.004 0.000 1.185 117 A CA 2.270 54.325 52.037 0.031 0.000 0.639 117 A CB -1.356 17.678 19.000 0.057 0.000 0.820 117 A HN 0.757 nan 8.150 nan 0.000 0.451 118 N N -1.445 117.256 118.700 0.001 0.000 2.461 118 N HA -0.029 4.711 4.740 0.000 0.000 0.188 118 N C 0.651 176.137 175.510 -0.040 0.000 1.134 118 N CA 0.649 53.695 53.050 -0.007 0.000 0.878 118 N CB 0.016 38.505 38.487 0.003 0.000 0.972 118 N HN 0.316 nan 8.380 nan 0.000 0.456 119 K N 0.308 120.665 120.400 -0.073 0.000 2.387 119 K HA 0.250 4.570 4.320 0.000 0.000 0.203 119 K C 1.035 177.517 176.600 -0.198 0.000 1.030 119 K CA -0.159 56.064 56.287 -0.107 0.000 1.099 119 K CB 0.673 33.118 32.500 -0.091 0.000 0.863 119 K HN 0.221 nan 8.250 nan 0.000 0.529 120 R N 0.781 121.114 120.500 -0.278 0.000 2.193 120 R HA 0.001 4.341 4.340 0.000 0.000 0.213 120 R C 0.671 176.550 176.300 -0.703 0.000 1.055 120 R CA 0.605 56.332 56.100 -0.621 0.000 0.995 120 R CB 0.244 30.050 30.300 -0.822 0.000 0.893 120 R HN 0.051 nan 8.270 nan 0.000 0.459 121 S N -0.658 114.863 115.700 -0.299 0.000 2.570 121 S HA 0.623 5.093 4.470 0.000 0.000 0.286 121 S C -0.276 174.293 174.600 -0.052 0.000 1.099 121 S CA -0.978 57.157 58.200 -0.107 0.000 0.913 121 S CB 2.232 65.497 63.200 0.110 0.000 1.085 121 S HN -0.016 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.904 119.914 -0.017 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 122 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556