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_M 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 0.035 0.000 1.302 2 M N 2.978 122.620 119.600 0.069 0.000 2.423 2 M HA 0.596 5.076 4.480 0.000 0.000 0.335 2 M C -0.498 175.872 176.300 0.115 0.000 1.177 2 M CA -0.791 54.559 55.300 0.083 0.000 1.038 2 M CB 1.727 34.386 32.600 0.098 0.000 1.641 2 M HN 0.390 nan 8.290 nan 0.000 0.455 3 V N 2.423 122.400 119.914 0.104 0.000 2.370 3 V HA 0.245 4.365 4.120 0.000 0.000 0.279 3 V C -0.378 175.819 176.094 0.173 0.000 1.029 3 V CA -0.858 61.519 62.300 0.128 0.000 0.870 3 V CB 1.483 33.352 31.823 0.076 0.000 0.984 3 V HN 0.803 nan 8.190 nan 0.000 0.451 4 W N 4.608 125.923 121.300 0.025 0.000 2.446 4 W HA 0.126 4.786 4.660 0.000 0.000 0.316 4 W C 0.515 177.049 176.519 0.024 0.000 1.376 4 W CA 0.066 57.430 57.345 0.031 0.000 1.300 4 W CB 1.102 30.588 29.460 0.043 0.000 1.351 4 W HN 0.600 nan 8.180 nan 0.000 0.530 5 T N 8.181 122.531 114.554 -0.340 0.000 2.870 5 T HA 0.101 4.452 4.350 0.000 0.000 0.300 5 T C -0.971 173.644 174.700 -0.141 0.000 0.989 5 T CA -1.268 60.711 62.100 -0.202 0.000 1.139 5 T CB 1.259 69.996 68.868 -0.218 0.000 0.920 5 T HN 0.384 nan 8.240 nan 0.000 0.537 6 P HA 0.122 nan 4.420 nan 0.000 0.245 6 P C -0.074 177.219 177.300 -0.012 0.000 1.206 6 P CA 0.089 63.202 63.100 0.020 0.000 0.781 6 P CB 0.187 31.911 31.700 0.040 0.000 0.994 7 V N 1.441 121.328 119.914 -0.046 0.000 2.407 7 V HA 0.178 4.298 4.120 0.000 0.000 0.278 7 V C 0.515 176.578 176.094 -0.053 0.000 1.037 7 V CA -0.579 61.697 62.300 -0.041 0.000 0.900 7 V CB -0.463 31.334 31.823 -0.043 0.000 0.983 7 V HN 0.180 nan 8.190 nan 0.000 0.459 8 N N 3.970 122.655 118.700 -0.025 0.000 2.686 8 N HA -0.242 4.498 4.740 0.000 0.000 0.261 8 N C 0.394 175.898 175.510 -0.009 0.000 1.001 8 N CA 0.814 53.857 53.050 -0.012 0.000 0.764 8 N CB -0.752 37.711 38.487 -0.040 0.000 0.898 8 N HN 0.862 nan 8.380 nan 0.000 0.544 9 N N 0.118 118.816 118.700 -0.003 0.000 2.480 9 N HA 0.023 4.763 4.740 0.000 0.000 0.281 9 N C -0.721 174.804 175.510 0.025 0.000 1.381 9 N CA -0.469 52.569 53.050 -0.020 0.000 0.903 9 N CB 0.312 38.722 38.487 -0.128 0.000 1.274 9 N HN 0.100 nan 8.380 nan 0.000 0.505 10 K N 0.916 121.351 120.400 0.060 0.000 2.414 10 K HA 0.114 4.434 4.320 0.000 0.000 0.272 10 K C 0.204 176.674 176.600 -0.216 0.000 0.993 10 K CA 0.325 56.557 56.287 -0.092 0.000 0.964 10 K CB 0.846 33.278 32.500 -0.113 0.000 0.925 10 K HN 0.225 nan 8.250 nan 0.000 0.487 11 M N 1.601 120.926 119.600 -0.459 0.000 2.716 11 M HA 0.399 4.879 4.480 0.000 0.000 0.307 11 M C -0.286 175.575 176.300 -0.731 0.000 1.223 11 M CA -0.610 54.476 55.300 -0.358 0.000 0.871 11 M CB 0.936 33.505 32.600 -0.052 0.000 1.739 11 M HN 0.422 nan 8.290 nan 0.000 0.475 12 F N 0.088 120.073 119.950 0.058 0.000 2.619 12 F HA 0.280 4.807 4.527 0.000 0.000 0.382 12 F C 0.508 176.327 175.800 0.032 0.000 1.466 12 F CA -0.307 57.717 58.000 0.039 0.000 1.137 12 F CB 0.445 39.477 39.000 0.053 0.000 1.205 12 F HN 0.504 nan 8.300 nan 0.000 0.525 13 E N -0.861 119.408 120.200 0.115 0.000 3.395 13 E HA -0.218 4.132 4.350 0.000 0.000 0.254 13 E C -0.050 176.587 176.600 0.062 0.000 1.446 13 E CA 1.010 57.441 56.400 0.051 0.000 2.083 13 E CB -1.006 28.675 29.700 -0.032 0.000 2.051 13 E HN 0.209 nan 8.360 nan 0.000 0.502 14 T N 1.093 115.607 114.554 -0.066 0.000 2.822 14 T HA 0.173 4.523 4.350 0.000 0.000 0.288 14 T C 0.954 175.540 174.700 -0.190 0.000 0.991 14 T CA 1.429 63.370 62.100 -0.265 0.000 1.176 14 T CB -0.687 67.873 68.868 -0.513 0.000 0.951 14 T HN 0.445 nan 8.240 nan 0.000 0.526 15 F N 0.231 120.245 119.950 0.107 0.000 2.411 15 F HA -0.315 4.212 4.527 0.000 0.000 0.393 15 F C 1.959 177.837 175.800 0.131 0.000 0.576 15 F CA 0.387 58.433 58.000 0.076 0.000 1.609 15 F CB -2.198 36.780 39.000 -0.036 0.000 2.186 15 F HN 0.590 nan 8.300 nan 0.000 0.274 16 S N -0.861 115.041 115.700 0.336 0.000 2.469 16 S HA -0.149 4.321 4.470 0.000 0.000 0.238 16 S C 0.951 175.661 174.600 0.183 0.000 0.998 16 S CA 1.250 59.603 58.200 0.255 0.000 0.957 16 S CB -0.318 63.025 63.200 0.238 0.000 0.764 16 S HN 0.522 nan 8.310 nan 0.000 0.514 17 Y N 1.288 121.691 120.300 0.172 0.000 2.490 17 Y HA 0.386 4.937 4.550 0.000 0.000 0.281 17 Y C 0.812 176.802 175.900 0.150 0.000 1.174 17 Y CA -0.359 57.846 58.100 0.175 0.000 1.295 17 Y CB -0.291 38.254 38.460 0.141 0.000 1.062 17 Y HN 0.169 nan 8.280 nan 0.000 0.522 18 L N 0.436 121.804 121.223 0.242 0.000 2.400 18 L HA 0.388 4.728 4.340 0.000 0.000 0.264 18 L C -1.938 174.985 176.870 0.089 0.000 1.061 18 L CA -2.289 52.634 54.840 0.139 0.000 0.799 18 L CB 0.377 42.486 42.059 0.084 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 -2.495 174.815 177.300 0.016 0.000 1.208 19 P CA -0.835 62.284 63.100 0.032 0.000 0.777 19 P CB -0.510 31.196 31.700 0.010 0.000 0.875 20 P HA 0.035 nan 4.420 nan 0.000 0.265 20 P C -0.344 176.946 177.300 -0.017 0.000 1.187 20 P CA 0.350 63.459 63.100 0.014 0.000 0.766 20 P CB 0.213 31.928 31.700 0.025 0.000 0.820 21 L N 2.435 123.640 121.223 -0.030 0.000 2.410 21 L HA 0.145 4.485 4.340 0.000 0.000 0.273 21 L C 1.465 178.311 176.870 -0.040 0.000 1.152 21 L CA -0.282 54.511 54.840 -0.077 0.000 0.855 21 L CB -0.053 41.935 42.059 -0.118 0.000 1.129 21 L HN 0.475 nan 8.230 nan 0.000 0.463 22 T N -1.927 112.596 114.554 -0.052 0.000 2.766 22 T HA 0.052 4.402 4.350 0.000 0.000 0.295 22 T C 0.806 175.494 174.700 -0.019 0.000 1.024 22 T CA -0.753 61.329 62.100 -0.030 0.000 1.018 22 T CB 1.006 69.853 68.868 -0.034 0.000 1.002 22 T HN 0.506 nan 8.240 nan 0.000 0.532 23 D N -0.071 120.325 120.400 -0.006 0.000 2.123 23 D HA -0.110 4.530 4.640 0.000 0.000 0.196 23 D C 1.878 178.179 176.300 0.002 0.000 0.992 23 D CA 1.455 55.459 54.000 0.006 0.000 0.833 23 D CB -0.274 40.529 40.800 0.006 0.000 0.954 23 D HN 0.864 nan 8.370 nan 0.000 0.455 24 E N 0.259 120.452 120.200 -0.012 0.000 2.110 24 E HA -0.203 4.147 4.350 0.000 0.000 0.193 24 E C 1.951 178.531 176.600 -0.033 0.000 0.988 24 E CA 0.868 57.257 56.400 -0.017 0.000 0.804 24 E CB 0.115 29.802 29.700 -0.023 0.000 0.745 24 E HN 0.322 nan 8.360 nan 0.000 0.458 25 Q N 0.072 119.835 119.800 -0.062 0.000 2.079 25 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 25 Q C 2.304 178.237 176.000 -0.112 0.000 0.974 25 Q CA 1.392 57.123 55.803 -0.120 0.000 0.840 25 Q CB -0.031 28.602 28.738 -0.175 0.000 0.898 25 Q HN 0.381 nan 8.270 nan 0.000 0.430 26 I N 0.553 121.098 120.570 -0.041 0.000 2.179 26 I HA -0.296 3.874 4.170 0.000 0.000 0.242 26 I C 2.411 178.594 176.117 0.110 0.000 1.088 26 I CA 1.038 62.383 61.300 0.074 0.000 1.357 26 I CB -0.424 37.666 38.000 0.150 0.000 1.051 26 I HN 0.168 nan 8.210 nan 0.000 0.409 27 A N 0.721 123.579 122.820 0.063 0.000 1.940 27 A HA -0.178 4.143 4.320 0.000 0.000 0.219 27 A C 2.531 180.156 177.584 0.068 0.000 1.176 27 A CA 1.901 53.977 52.037 0.066 0.000 0.631 27 A CB -0.825 18.198 19.000 0.038 0.000 0.814 27 A HN 0.447 nan 8.150 nan 0.000 0.446 28 A N -1.241 121.598 122.820 0.033 0.000 1.930 28 A HA -0.156 4.165 4.320 0.000 0.000 0.217 28 A C 2.103 179.740 177.584 0.087 0.000 1.175 28 A CA 1.588 53.643 52.037 0.030 0.000 0.627 28 A CB -0.399 18.583 19.000 -0.030 0.000 0.815 28 A HN 0.489 nan 8.150 nan 0.000 0.443 29 Q N -0.234 119.625 119.800 0.099 0.000 2.084 29 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 29 Q C 2.318 178.526 176.000 0.346 0.000 0.978 29 Q CA 1.582 57.531 55.803 0.243 0.000 0.844 29 Q CB -0.826 28.065 28.738 0.255 0.000 0.898 29 Q HN 0.491 nan 8.270 nan 0.000 0.426 30 V N 1.869 121.939 119.914 0.261 0.000 2.407 30 V HA -0.223 3.897 4.120 0.000 0.000 0.248 30 V C 1.730 177.917 176.094 0.155 0.000 1.055 30 V CA 1.861 64.282 62.300 0.203 0.000 1.049 30 V CB -0.543 31.368 31.823 0.147 0.000 0.662 30 V HN 0.231 nan 8.190 nan 0.000 0.455 31 D N -0.839 119.643 120.400 0.137 0.000 2.123 31 D HA -0.215 4.425 4.640 0.000 0.000 0.196 31 D C 1.931 178.301 176.300 0.117 0.000 0.992 31 D CA 1.585 55.645 54.000 0.099 0.000 0.833 31 D CB -0.307 40.542 40.800 0.082 0.000 0.954 31 D HN 0.576 nan 8.370 nan 0.000 0.455 32 Y N 1.471 121.801 120.300 0.050 0.000 2.145 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 32 Y C 2.200 178.103 175.900 0.006 0.000 1.145 32 Y CA 1.141 59.265 58.100 0.041 0.000 1.148 32 Y CB -0.507 38.028 38.460 0.125 0.000 0.981 32 Y HN -0.091 nan 8.280 nan 0.000 0.507 33 I N -1.004 119.611 120.570 0.074 0.000 2.118 33 I HA -0.377 3.793 4.170 0.000 0.000 0.241 33 I C 2.304 178.343 176.117 -0.130 0.000 1.070 33 I CA 1.722 63.057 61.300 0.058 0.000 1.327 33 I CB -0.773 37.347 38.000 0.201 0.000 1.034 33 I HN 0.086 nan 8.210 nan 0.000 0.405 34 V N 0.961 120.840 119.914 -0.059 0.000 2.343 34 V HA -0.306 3.814 4.120 0.000 0.000 0.247 34 V C 2.684 178.679 176.094 -0.165 0.000 1.051 34 V CA 2.027 64.282 62.300 -0.075 0.000 1.036 34 V CB -1.049 30.765 31.823 -0.015 0.000 0.654 34 V HN 0.532 nan 8.190 nan 0.000 0.451 35 A N -0.055 122.652 122.820 -0.188 0.000 1.972 35 A HA -0.203 4.117 4.320 0.000 0.000 0.219 35 A C 1.960 179.326 177.584 -0.363 0.000 1.169 35 A CA 1.862 53.775 52.037 -0.207 0.000 0.635 35 A CB -0.511 18.406 19.000 -0.137 0.000 0.810 35 A HN 0.628 nan 8.150 nan 0.000 0.446 36 N N -1.146 117.154 118.700 -0.667 0.000 2.336 36 N HA 0.111 4.851 4.740 0.000 0.000 0.189 36 N C 1.046 176.035 175.510 -0.869 0.000 1.113 36 N CA 0.865 53.295 53.050 -1.033 0.000 0.858 36 N CB 0.415 37.591 38.487 -2.185 0.000 0.970 36 N HN 0.601 nan 8.380 nan 0.000 0.471 37 G N 0.691 109.196 108.800 -0.493 0.000 2.143 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 37 G C -0.173 174.699 174.900 -0.047 0.000 0.991 37 G CA -0.159 44.813 45.100 -0.214 0.000 0.689 37 G HN 0.200 nan 8.290 nan 0.000 0.522 38 W N -0.368 120.916 121.300 -0.027 0.000 2.183 38 W HA 0.658 5.318 4.660 0.000 0.000 0.348 38 W C 0.864 177.393 176.519 0.017 0.000 1.257 38 W CA -1.543 55.800 57.345 -0.004 0.000 1.324 38 W CB 0.139 29.568 29.460 -0.051 0.000 1.144 38 W HN 0.061 nan 8.180 nan 0.000 0.622 39 I N 4.045 124.795 120.570 0.300 0.000 2.301 39 I HA 0.135 4.305 4.170 0.000 0.000 0.292 39 I C -1.960 174.188 176.117 0.052 0.000 1.046 39 I CA -1.868 59.534 61.300 0.171 0.000 1.282 39 I CB 0.520 38.653 38.000 0.222 0.000 1.409 39 I HN -0.183 nan 8.210 nan 0.000 0.484 40 P HA 0.162 nan 4.420 nan 0.000 0.275 40 P C -0.793 176.465 177.300 -0.070 0.000 1.228 40 P CA -0.390 62.688 63.100 -0.038 0.000 0.786 40 P CB 0.987 32.695 31.700 0.013 0.000 0.927 41 C N 3.489 122.721 119.300 -0.114 0.000 3.082 41 C HA 0.598 5.058 4.460 0.000 0.000 0.324 41 C C -1.449 173.543 174.990 0.003 0.000 1.210 41 C CA -0.532 58.475 59.018 -0.018 0.000 1.366 41 C CB 0.294 28.070 27.740 0.061 0.000 1.756 41 C HN 0.455 nan 8.230 nan 0.000 0.485 42 L N 3.806 125.117 121.223 0.147 0.000 2.334 42 L HA 0.712 5.052 4.340 0.000 0.000 0.276 42 L C -0.209 176.845 176.870 0.307 0.000 1.014 42 L CA -0.139 54.808 54.840 0.179 0.000 0.815 42 L CB 1.676 43.840 42.059 0.175 0.000 1.268 42 L HN 0.677 nan 8.230 nan 0.000 0.428 43 E N 2.294 122.678 120.200 0.306 0.000 2.367 43 E HA 0.624 4.974 4.350 0.000 0.000 0.273 43 E C -1.576 175.360 176.600 0.559 0.000 0.903 43 E CA -0.667 55.972 56.400 0.399 0.000 0.764 43 E CB 2.970 32.859 29.700 0.315 0.000 1.252 43 E HN 0.384 nan 8.360 nan 0.000 0.446 44 F N -0.555 119.559 119.950 0.273 0.000 2.662 44 F HA 0.928 5.455 4.527 0.000 0.000 0.312 44 F C -1.468 174.131 175.800 -0.334 0.000 1.113 44 F CA -1.001 56.994 58.000 -0.009 0.000 0.951 44 F CB 1.500 40.407 39.000 -0.154 0.000 1.344 44 F HN 0.553 nan 8.300 nan 0.000 0.462 45 A N 1.067 123.571 122.820 -0.527 0.000 2.594 45 A HA 0.456 4.776 4.320 0.000 0.000 0.296 45 A C -0.020 177.323 177.584 -0.401 0.000 1.061 45 A CA -0.616 50.987 52.037 -0.724 0.000 0.689 45 A CB 1.424 19.526 19.000 -1.496 0.000 1.280 45 A HN 0.946 nan 8.150 nan 0.000 0.406 46 E N -0.123 119.863 120.200 -0.357 0.000 2.072 46 E HA -0.094 4.256 4.350 0.000 0.000 0.191 46 E C -0.176 176.175 176.600 -0.416 0.000 0.985 46 E CA 1.445 57.588 56.400 -0.429 0.000 0.801 46 E CB -0.041 29.275 29.700 -0.641 0.000 0.750 46 E HN 0.762 nan 8.360 nan 0.000 0.452 47 H N -1.896 117.169 119.070 -0.009 0.000 2.797 47 H HA 0.325 4.881 4.556 0.000 0.000 0.372 47 H C -1.087 174.117 175.328 -0.206 0.000 1.168 47 H CA -0.730 55.348 56.048 0.051 0.000 1.163 47 H CB 2.043 31.829 29.762 0.041 0.000 1.778 47 H HN -0.171 nan 8.280 nan 0.000 0.551 48 S N 2.112 117.728 115.700 -0.140 0.000 2.669 48 S HA 0.345 4.815 4.470 0.000 0.000 0.315 48 S C -1.240 173.397 174.600 0.061 0.000 1.106 48 S CA -0.824 57.316 58.200 -0.100 0.000 1.107 48 S CB -0.178 62.797 63.200 -0.375 0.000 0.990 48 S HN 0.586 nan 8.310 nan 0.000 0.471 49 N N 5.470 124.225 118.700 0.091 0.000 2.314 49 N HA 0.378 5.118 4.740 0.000 0.000 0.294 49 N C -1.934 173.554 175.510 -0.036 0.000 1.029 49 N CA -1.556 51.505 53.050 0.020 0.000 0.845 49 N CB 2.053 40.547 38.487 0.011 0.000 1.321 49 N HN 0.371 nan 8.380 nan 0.000 0.481 50 P HA -0.129 nan 4.420 nan 0.000 0.217 50 P C 0.426 177.567 177.300 -0.264 0.000 1.148 50 P CA 1.407 64.411 63.100 -0.161 0.000 0.828 50 P CB 0.577 32.195 31.700 -0.136 0.000 0.783 51 E N -0.369 119.703 120.200 -0.213 0.000 2.347 51 E HA -0.051 4.299 4.350 0.000 0.000 0.196 51 E C 0.843 177.219 176.600 -0.372 0.000 1.008 51 E CA 0.581 56.817 56.400 -0.274 0.000 0.852 51 E CB -0.367 29.266 29.700 -0.112 0.000 0.783 51 E HN 0.350 nan 8.360 nan 0.000 0.505 52 E N 0.117 120.178 120.200 -0.233 0.000 2.044 52 E HA 0.063 4.413 4.350 0.000 0.000 0.282 52 E C -0.049 176.456 176.600 -0.158 0.000 1.031 52 E CA -0.193 56.158 56.400 -0.082 0.000 0.824 52 E CB 0.388 30.146 29.700 0.096 0.000 1.076 52 E HN 0.164 nan 8.360 nan 0.000 0.395 53 F N 1.941 121.839 119.950 -0.086 0.000 2.084 53 F HA -0.134 4.393 4.527 0.000 0.000 0.296 53 F C 0.849 176.460 175.800 -0.315 0.000 1.111 53 F CA 0.965 58.786 58.000 -0.298 0.000 1.224 53 F CB -0.202 38.482 39.000 -0.526 0.000 0.991 53 F HN 0.423 nan 8.300 nan 0.000 0.471 54 Y N -1.056 119.401 120.300 0.262 0.000 2.323 54 Y HA 0.234 4.785 4.550 0.000 0.000 0.331 54 Y C -0.116 175.991 175.900 0.344 0.000 1.092 54 Y CA -1.581 56.639 58.100 0.200 0.000 1.150 54 Y CB 0.299 38.846 38.460 0.144 0.000 1.200 54 Y HN -0.116 nan 8.280 nan 0.000 0.472 55 W N 0.316 121.696 121.300 0.135 0.000 2.767 55 W HA 0.488 5.148 4.660 0.000 0.000 0.375 55 W C -0.343 176.112 176.519 -0.107 0.000 1.461 55 W CA -1.490 55.841 57.345 -0.024 0.000 1.415 55 W CB 0.424 29.849 29.460 -0.058 0.000 1.581 55 W HN 0.190 nan 8.180 nan 0.000 0.672 56 T N 2.431 116.895 114.554 -0.149 0.000 2.817 56 T HA 0.269 4.619 4.350 0.000 0.000 0.293 56 T C 0.149 174.692 174.700 -0.261 0.000 0.964 56 T CA -0.505 61.360 62.100 -0.392 0.000 1.085 56 T CB 0.405 68.718 68.868 -0.924 0.000 0.921 56 T HN 0.208 nan 8.240 nan 0.000 0.502 57 M N 4.338 123.928 119.600 -0.018 0.000 2.219 57 M HA 0.158 4.638 4.480 0.000 0.000 0.353 57 M C -0.335 176.174 176.300 0.349 0.000 1.304 57 M CA -0.385 55.012 55.300 0.163 0.000 1.115 57 M CB 0.469 33.143 32.600 0.123 0.000 1.664 57 M HN 0.703 nan 8.290 nan 0.000 0.459 58 W N 8.798 130.285 121.300 0.312 0.000 2.437 58 W HA 0.184 4.844 4.660 0.000 0.000 0.312 58 W C -0.119 176.517 176.519 0.195 0.000 1.242 58 W CA -0.206 57.347 57.345 0.348 0.000 1.340 58 W CB 0.417 30.051 29.460 0.289 0.000 1.327 58 W HN 0.910 nan 8.180 nan 0.000 0.476 59 K N 1.866 122.070 120.400 -0.327 0.000 1.795 59 K HA -0.305 4.015 4.320 0.000 0.000 0.138 59 K C -0.346 176.219 176.600 -0.059 0.000 1.027 59 K CA 1.483 57.593 56.287 -0.296 0.000 0.303 59 K CB -1.384 30.860 32.500 -0.427 0.000 0.699 59 K HN 0.531 nan 8.250 nan 0.000 0.789 60 L N 1.051 122.262 121.223 -0.020 0.000 2.327 60 L HA 0.484 4.824 4.340 0.000 0.000 0.258 60 L C -2.454 174.396 176.870 -0.033 0.000 1.024 60 L CA -2.287 52.569 54.840 0.026 0.000 0.825 60 L CB 1.941 44.048 42.059 0.081 0.000 1.386 60 L HN 0.315 nan 8.230 nan 0.000 0.417 61 P HA 0.109 nan 4.420 nan 0.000 0.267 61 P C -0.628 176.336 177.300 -0.560 0.000 1.200 61 P CA 0.167 63.046 63.100 -0.367 0.000 0.772 61 P CB 0.345 31.658 31.700 -0.645 0.000 0.855 62 M N 2.657 122.081 119.600 -0.292 0.000 3.586 62 M HA 0.202 4.682 4.480 0.000 0.000 0.225 62 M C -0.474 175.776 176.300 -0.082 0.000 1.428 62 M CA -0.165 55.062 55.300 -0.122 0.000 1.613 62 M CB -0.893 31.703 32.600 -0.006 0.000 1.063 62 M HN 0.183 nan 8.290 nan 0.000 0.593 63 F N 0.856 120.865 119.950 0.099 0.000 2.572 63 F HA 0.271 4.798 4.527 0.000 0.000 0.370 63 F C 1.631 177.472 175.800 0.068 0.000 1.103 63 F CA 1.013 59.065 58.000 0.086 0.000 1.286 63 F CB 0.008 39.048 39.000 0.067 0.000 1.105 63 F HN 0.769 nan 8.300 nan 0.000 0.583 64 G N 1.013 109.962 108.800 0.248 0.000 2.184 64 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 64 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 64 G C 0.278 175.241 174.900 0.105 0.000 0.975 64 G CA -0.121 45.069 45.100 0.150 0.000 0.642 64 G HN 0.948 nan 8.290 nan 0.000 0.536 65 C N 1.592 120.951 119.300 0.099 0.000 2.627 65 C HA 0.643 5.103 4.460 0.000 0.000 0.404 65 C C 1.618 176.641 174.990 0.054 0.000 1.340 65 C CA -0.077 58.983 59.018 0.070 0.000 1.758 65 C CB -0.452 27.325 27.740 0.062 0.000 2.501 65 C HN 0.467 nan 8.230 nan 0.000 0.588 66 R N 2.650 123.175 120.500 0.042 0.000 2.596 66 R HA 0.181 4.521 4.340 0.000 0.000 0.369 66 R C -0.688 175.626 176.300 0.024 0.000 1.042 66 R CA -0.152 55.963 56.100 0.026 0.000 1.120 66 R CB 0.198 30.509 30.300 0.018 0.000 1.353 66 R HN 0.702 nan 8.270 nan 0.000 0.564 67 D N 1.200 121.620 120.400 0.033 0.000 2.461 67 D HA 0.176 4.816 4.640 0.000 0.000 0.240 67 D C -1.597 174.725 176.300 0.038 0.000 1.094 67 D CA -2.415 51.604 54.000 0.032 0.000 0.868 67 D CB 1.847 42.667 40.800 0.034 0.000 1.062 67 D HN -0.131 nan 8.370 nan 0.000 0.530 68 P HA -0.172 nan 4.420 nan 0.000 0.218 68 P C 1.611 178.938 177.300 0.045 0.000 1.148 68 P CA 0.850 63.977 63.100 0.046 0.000 0.822 68 P CB 0.241 31.968 31.700 0.044 0.000 0.784 69 M N -0.458 119.164 119.600 0.038 0.000 2.159 69 M HA -0.122 4.358 4.480 0.000 0.000 0.263 69 M C 2.350 178.674 176.300 0.040 0.000 1.063 69 M CA 1.469 56.790 55.300 0.035 0.000 1.110 69 M CB -1.762 30.855 32.600 0.029 0.000 1.374 69 M HN 0.084 nan 8.290 nan 0.000 0.411 70 Q N -0.081 119.745 119.800 0.044 0.000 2.084 70 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 70 Q C 2.100 178.136 176.000 0.060 0.000 0.978 70 Q CA 1.616 57.450 55.803 0.053 0.000 0.844 70 Q CB 0.103 28.874 28.738 0.054 0.000 0.898 70 Q HN 0.348 nan 8.270 nan 0.000 0.426 71 V N 0.969 120.917 119.914 0.057 0.000 2.295 71 V HA -0.289 3.831 4.120 0.000 0.000 0.246 71 V C 2.283 178.405 176.094 0.047 0.000 1.049 71 V CA 1.574 63.908 62.300 0.057 0.000 1.024 71 V CB -0.575 31.282 31.823 0.057 0.000 0.648 71 V HN 0.371 nan 8.190 nan 0.000 0.447 72 L N -0.616 120.633 121.223 0.044 0.000 2.083 72 L HA -0.176 4.164 4.340 0.000 0.000 0.209 72 L C 2.785 179.667 176.870 0.020 0.000 1.083 72 L CA 1.589 56.449 54.840 0.033 0.000 0.752 72 L CB -0.597 41.484 42.059 0.036 0.000 0.899 72 L HN 0.231 nan 8.230 nan 0.000 0.433 73 R N -0.412 120.106 120.500 0.031 0.000 2.092 73 R HA -0.125 4.215 4.340 0.000 0.000 0.231 73 R C 2.193 178.514 176.300 0.036 0.000 1.119 73 R CA 0.891 57.010 56.100 0.031 0.000 0.970 73 R CB -0.120 30.207 30.300 0.044 0.000 0.864 73 R HN 0.312 nan 8.270 nan 0.000 0.440 74 E N 0.730 120.966 120.200 0.060 0.000 2.152 74 E HA -0.110 4.240 4.350 0.000 0.000 0.192 74 E C 2.014 178.560 176.600 -0.090 0.000 0.983 74 E CA 0.795 57.249 56.400 0.090 0.000 0.818 74 E CB -0.083 29.732 29.700 0.191 0.000 0.758 74 E HN 0.362 nan 8.360 nan 0.000 0.467 75 I N 0.448 120.969 120.570 -0.081 0.000 2.127 75 I HA -0.279 3.891 4.170 0.000 0.000 0.241 75 I C 2.383 178.395 176.117 -0.176 0.000 1.075 75 I CA 0.902 62.120 61.300 -0.138 0.000 1.334 75 I CB -0.385 37.581 38.000 -0.058 0.000 1.040 75 I HN -0.056 nan 8.210 nan 0.000 0.405 76 V N 1.048 120.899 119.914 -0.106 0.000 2.287 76 V HA -0.330 3.790 4.120 0.000 0.000 0.248 76 V C 2.719 178.724 176.094 -0.148 0.000 1.053 76 V CA 2.121 64.361 62.300 -0.100 0.000 1.027 76 V CB -1.117 30.678 31.823 -0.047 0.000 0.646 76 V HN 0.522 nan 8.190 nan 0.000 0.447 77 A N -1.052 121.692 122.820 -0.127 0.000 1.902 77 A HA -0.297 4.023 4.320 0.000 0.000 0.217 77 A C 2.438 179.751 177.584 -0.451 0.000 1.181 77 A CA 2.166 54.139 52.037 -0.106 0.000 0.623 77 A CB -1.217 17.868 19.000 0.143 0.000 0.818 77 A HN 0.626 nan 8.150 nan 0.000 0.443 78 C N -0.059 118.665 119.300 -0.959 0.000 2.432 78 C HA -0.110 4.350 4.460 0.000 0.000 0.277 78 C C 3.212 177.756 174.990 -0.743 0.000 1.249 78 C CA 2.341 60.370 59.018 -1.648 0.000 1.725 78 C CB -1.460 25.302 27.740 -1.630 0.000 2.028 78 C HN 0.744 nan 8.230 nan 0.000 0.477 79 T N -1.144 113.143 114.554 -0.444 0.000 2.915 79 T HA -0.188 4.162 4.350 0.000 0.000 0.269 79 T C 1.903 176.476 174.700 -0.211 0.000 1.071 79 T CA 1.753 63.702 62.100 -0.253 0.000 1.132 79 T CB -0.522 68.243 68.868 -0.171 0.000 0.878 79 T HN 0.737 nan 8.240 nan 0.000 0.479 80 K N 1.444 121.710 120.400 -0.223 0.000 2.057 80 K HA 0.106 4.426 4.320 0.000 0.000 0.206 80 K C 2.590 179.059 176.600 -0.218 0.000 1.050 80 K CA 1.103 57.286 56.287 -0.172 0.000 0.935 80 K CB -0.532 31.894 32.500 -0.123 0.000 0.715 80 K HN 0.399 nan 8.250 nan 0.000 0.439 81 A N 0.156 122.802 122.820 -0.291 0.000 2.014 81 A HA 0.005 4.325 4.320 0.000 0.000 0.218 81 A C 0.451 177.545 177.584 -0.816 0.000 1.163 81 A CA 0.774 52.538 52.037 -0.454 0.000 0.652 81 A CB -0.052 18.783 19.000 -0.276 0.000 0.808 81 A HN 0.287 nan 8.150 nan 0.000 0.449 82 F N -0.596 119.188 119.950 -0.278 0.000 2.622 82 F HA 0.315 4.842 4.527 0.000 0.000 0.338 82 F C -1.859 173.816 175.800 -0.208 0.000 1.334 82 F CA -1.731 56.118 58.000 -0.251 0.000 1.179 82 F CB 1.680 40.447 39.000 -0.389 0.000 1.471 82 F HN 0.051 nan 8.300 nan 0.000 0.576 83 P HA -0.047 nan 4.420 nan 0.000 0.233 83 P C 0.368 177.627 177.300 -0.069 0.000 1.167 83 P CA 1.139 64.192 63.100 -0.078 0.000 0.770 83 P CB 0.478 32.126 31.700 -0.087 0.000 0.837 84 D N -0.735 119.638 120.400 -0.045 0.000 2.398 84 D HA 0.199 4.839 4.640 0.000 0.000 0.210 84 D C 0.852 177.075 176.300 -0.129 0.000 1.094 84 D CA 0.020 53.974 54.000 -0.076 0.000 0.839 84 D CB 0.572 41.345 40.800 -0.045 0.000 0.963 84 D HN 0.104 nan 8.370 nan 0.000 0.506 85 A N 0.218 122.984 122.820 -0.090 0.000 2.279 85 A HA 0.418 4.738 4.320 0.000 0.000 0.303 85 A C -0.626 176.824 177.584 -0.222 0.000 1.108 85 A CA -0.431 51.534 52.037 -0.121 0.000 0.830 85 A CB 0.343 19.347 19.000 0.006 0.000 1.106 85 A HN -0.006 nan 8.150 nan 0.000 0.493 86 Y N 0.362 120.527 120.300 -0.224 0.000 2.526 86 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 86 Y C 0.323 176.158 175.900 -0.108 0.000 1.156 86 Y CA 0.692 58.655 58.100 -0.229 0.000 1.419 86 Y CB 0.737 38.931 38.460 -0.443 0.000 1.250 86 Y HN 0.308 nan 8.280 nan 0.000 0.540 87 V N 4.880 124.909 119.914 0.191 0.000 2.638 87 V HA 0.580 4.700 4.120 0.000 0.000 0.306 87 V C -0.658 175.594 176.094 0.263 0.000 1.052 87 V CA -1.181 61.257 62.300 0.230 0.000 0.885 87 V CB 1.994 33.846 31.823 0.048 0.000 0.999 87 V HN 0.782 nan 8.190 nan 0.000 0.424 88 R N 3.636 124.308 120.500 0.287 0.000 2.750 88 R HA 0.860 5.200 4.340 0.000 0.000 0.281 88 R C -1.628 174.608 176.300 -0.107 0.000 0.972 88 R CA -0.887 55.244 56.100 0.051 0.000 0.912 88 R CB 2.209 32.501 30.300 -0.014 0.000 1.187 88 R HN 0.528 nan 8.270 nan 0.000 0.464 89 L N 3.333 124.340 121.223 -0.359 0.000 2.275 89 L HA 0.543 4.883 4.340 0.000 0.000 0.288 89 L C -0.613 175.979 176.870 -0.462 0.000 1.046 89 L CA -0.418 54.178 54.840 -0.407 0.000 0.805 89 L CB 1.722 43.453 42.059 -0.547 0.000 1.193 89 L HN 0.678 nan 8.230 nan 0.000 0.426 90 V N 2.188 121.896 119.914 -0.344 0.000 3.126 90 V HA 1.073 5.193 4.120 0.000 0.000 0.314 90 V C -0.610 175.212 176.094 -0.453 0.000 1.138 90 V CA -0.226 61.825 62.300 -0.414 0.000 1.034 90 V CB 1.400 32.928 31.823 -0.493 0.000 1.075 90 V HN 1.166 nan 8.190 nan 0.000 0.442 91 A N 1.318 123.822 122.820 -0.527 0.000 2.515 91 A HA 0.925 5.245 4.320 0.000 0.000 0.298 91 A C -1.531 175.697 177.584 -0.593 0.000 1.059 91 A CA -0.434 51.335 52.037 -0.447 0.000 0.698 91 A CB 1.524 20.478 19.000 -0.076 0.000 1.289 91 A HN 0.840 nan 8.150 nan 0.000 0.404 92 F N 0.908 120.824 119.950 -0.057 0.000 2.492 92 F HA 0.517 5.044 4.527 0.000 0.000 0.327 92 F C 0.139 175.899 175.800 -0.068 0.000 1.079 92 F CA -0.725 57.226 58.000 -0.081 0.000 0.967 92 F CB 1.921 40.917 39.000 -0.006 0.000 1.169 92 F HN 0.547 nan 8.300 nan 0.000 0.472 93 D N 1.885 122.324 120.400 0.065 0.000 2.349 93 D HA 0.101 4.741 4.640 0.000 0.000 0.232 93 D C 0.531 176.915 176.300 0.140 0.000 1.071 93 D CA -0.365 53.687 54.000 0.087 0.000 0.832 93 D CB 0.766 41.509 40.800 -0.095 0.000 1.086 93 D HN 0.590 nan 8.370 nan 0.000 0.504 94 N N 3.423 122.230 118.700 0.178 0.000 2.463 94 N HA -0.133 4.607 4.740 0.000 0.000 0.181 94 N C 0.788 176.350 175.510 0.086 0.000 1.078 94 N CA 0.501 53.626 53.050 0.126 0.000 0.902 94 N CB 0.235 38.807 38.487 0.141 0.000 0.970 94 N HN 0.358 nan 8.380 nan 0.000 0.451 95 Q N 1.125 120.984 119.800 0.097 0.000 2.033 95 Q HA 0.097 4.437 4.340 0.000 0.000 0.196 95 Q C 1.357 177.389 176.000 0.053 0.000 0.970 95 Q CA 1.197 57.044 55.803 0.074 0.000 0.828 95 Q CB -0.130 28.662 28.738 0.089 0.000 0.895 95 Q HN 0.420 nan 8.270 nan 0.000 0.440 96 K N 0.711 121.142 120.400 0.053 0.000 2.459 96 K HA 0.004 4.324 4.320 0.000 0.000 0.193 96 K C 0.037 176.648 176.600 0.019 0.000 1.030 96 K CA -0.062 56.242 56.287 0.030 0.000 1.026 96 K CB 0.195 32.707 32.500 0.020 0.000 0.809 96 K HN 0.162 nan 8.250 nan 0.000 0.504 97 Q N 0.818 120.634 119.800 0.028 0.000 2.439 97 Q HA -0.209 4.131 4.340 0.000 0.000 0.361 97 Q C -1.585 174.422 176.000 0.011 0.000 1.408 97 Q CA 0.206 56.018 55.803 0.015 0.000 1.052 97 Q CB -0.918 27.818 28.738 -0.003 0.000 1.233 97 Q HN 0.109 nan 8.270 nan 0.000 0.347 98 V N 1.231 121.167 119.914 0.037 0.000 3.204 98 V HA 0.311 4.431 4.120 0.000 0.000 0.298 98 V C -1.110 175.054 176.094 0.117 0.000 1.328 98 V CA -0.576 61.753 62.300 0.049 0.000 1.035 98 V CB 2.217 34.038 31.823 -0.003 0.000 1.095 98 V HN 0.522 nan 8.190 nan 0.000 0.442 99 Q N 2.399 122.295 119.800 0.160 0.000 2.313 99 Q HA 0.317 4.657 4.340 0.000 0.000 0.266 99 Q C 0.049 175.957 176.000 -0.153 0.000 0.989 99 Q CA 0.443 56.286 55.803 0.067 0.000 0.890 99 Q CB 1.162 29.928 28.738 0.047 0.000 1.200 99 Q HN 0.760 nan 8.270 nan 0.000 0.396 100 I N 3.815 124.185 120.570 -0.334 0.000 4.323 100 I HA 0.170 4.340 4.170 0.000 0.000 0.328 100 I C -0.406 175.471 176.117 -0.400 0.000 1.310 100 I CA 0.057 61.062 61.300 -0.492 0.000 1.186 100 I CB 0.720 38.121 38.000 -0.998 0.000 1.130 100 I HN 0.786 nan 8.210 nan 0.000 0.411 101 M N -1.079 118.343 119.600 -0.296 0.000 2.682 101 M HA 0.785 5.265 4.480 0.000 0.000 0.272 101 M C -0.983 175.235 176.300 -0.136 0.000 1.232 101 M CA -0.422 54.812 55.300 -0.111 0.000 0.849 101 M CB 1.943 34.600 32.600 0.095 0.000 1.695 101 M HN -0.175 nan 8.290 nan 0.000 0.481 102 G N 1.651 110.421 108.800 -0.049 0.000 2.503 102 G HA2 0.597 4.557 3.960 0.000 0.000 0.305 102 G HA3 0.597 4.557 3.960 0.000 0.000 0.305 102 G C -1.947 172.957 174.900 0.005 0.000 1.575 102 G CA -0.550 44.462 45.100 -0.146 0.000 0.890 102 G HN 1.628 nan 8.290 nan 0.000 0.612 103 F N -0.038 119.889 119.950 -0.038 0.000 2.719 103 F HA 0.771 5.298 4.527 0.000 0.000 0.309 103 F C -1.518 174.323 175.800 0.068 0.000 1.138 103 F CA -1.643 56.373 58.000 0.028 0.000 0.943 103 F CB 0.950 40.055 39.000 0.175 0.000 1.304 103 F HN 0.484 nan 8.300 nan 0.000 0.445 104 L N 2.288 123.677 121.223 0.277 0.000 2.416 104 L HA 0.402 4.742 4.340 0.000 0.000 0.272 104 L C 0.883 177.898 176.870 0.241 0.000 1.161 104 L CA 0.097 55.054 54.840 0.195 0.000 0.845 104 L CB 1.568 43.719 42.059 0.153 0.000 1.119 104 L HN 0.782 nan 8.230 nan 0.000 0.464 105 V N 0.311 120.297 119.914 0.120 0.000 3.556 105 V HA 0.380 4.500 4.120 0.000 0.000 0.287 105 V C 0.181 176.298 176.094 0.038 0.000 1.422 105 V CA -0.126 62.241 62.300 0.113 0.000 1.038 105 V CB -0.097 31.764 31.823 0.063 0.000 0.850 105 V HN 0.809 nan 8.190 nan 0.000 0.437 106 Q N 0.693 120.499 119.800 0.011 0.000 2.386 106 Q HA 0.608 4.948 4.340 0.000 0.000 0.274 106 Q C -1.491 174.431 176.000 -0.130 0.000 1.011 106 Q CA -0.678 55.090 55.803 -0.059 0.000 0.867 106 Q CB 2.755 31.450 28.738 -0.073 0.000 1.409 106 Q HN 0.567 nan 8.270 nan 0.000 0.395 107 R N 2.156 122.512 120.500 -0.239 0.000 2.888 107 R HA 0.615 4.955 4.340 0.000 0.000 0.266 107 R C -2.582 173.461 176.300 -0.430 0.000 1.020 107 R CA -2.091 53.712 56.100 -0.495 0.000 0.963 107 R CB 1.334 31.349 30.300 -0.475 0.000 1.197 107 R HN 0.410 nan 8.270 nan 0.000 0.481 108 P HA 0.009 nan 4.420 nan 0.000 0.269 108 P C -0.110 177.111 177.300 -0.132 0.000 1.209 108 P CA -0.122 62.788 63.100 -0.315 0.000 0.776 108 P CB 0.644 32.150 31.700 -0.324 0.000 0.876 109 K N 0.911 121.265 120.400 -0.077 0.000 2.228 109 K HA -0.033 4.287 4.320 0.000 0.000 0.202 109 K C 1.479 178.070 176.600 -0.014 0.000 1.051 109 K CA 1.475 57.747 56.287 -0.025 0.000 0.960 109 K CB -0.822 31.661 32.500 -0.029 0.000 0.743 109 K HN 0.571 nan 8.250 nan 0.000 0.458 110 T N -0.436 114.106 114.554 -0.021 0.000 3.113 110 T HA 0.132 4.482 4.350 0.000 0.000 0.263 110 T C 0.975 175.683 174.700 0.014 0.000 1.143 110 T CA 0.080 62.177 62.100 -0.006 0.000 1.090 110 T CB -0.120 68.749 68.868 0.001 0.000 0.922 110 T HN 0.097 nan 8.240 nan 0.000 0.521 111 A N 2.868 125.710 122.820 0.037 0.000 2.451 111 A HA 0.475 4.795 4.320 0.000 0.000 0.266 111 A C 1.212 178.792 177.584 -0.006 0.000 1.119 111 A CA -0.813 51.286 52.037 0.104 0.000 0.786 111 A CB 0.130 19.272 19.000 0.237 0.000 1.061 111 A HN 0.561 nan 8.150 nan 0.000 0.503 112 R N 2.402 122.879 120.500 -0.037 0.000 2.629 112 R HA 0.094 4.434 4.340 0.000 0.000 0.408 112 R C -0.905 175.319 176.300 -0.126 0.000 1.057 112 R CA 0.261 56.257 56.100 -0.174 0.000 1.119 112 R CB 0.070 30.299 30.300 -0.119 0.000 1.403 112 R HN 0.663 nan 8.270 nan 0.000 0.576 113 D N 0.834 121.252 120.400 0.031 0.000 2.328 113 D HA 0.009 4.649 4.640 0.000 0.000 0.221 113 D C 0.303 176.734 176.300 0.217 0.000 1.072 113 D CA -0.272 53.807 54.000 0.131 0.000 0.850 113 D CB -0.220 40.712 40.800 0.220 0.000 0.922 113 D HN 0.327 nan 8.370 nan 0.000 0.516 114 F N -1.105 118.920 119.950 0.124 0.000 2.593 114 F HA 0.703 5.230 4.527 0.000 0.000 0.320 114 F C -0.557 175.261 175.800 0.030 0.000 1.060 114 F CA -1.306 56.758 58.000 0.107 0.000 0.940 114 F CB 1.178 40.331 39.000 0.256 0.000 1.268 114 F HN -0.387 nan 8.300 nan 0.000 0.475 115 Q N 2.450 122.328 119.800 0.130 0.000 2.274 115 Q HA 0.453 4.793 4.340 0.000 0.000 0.260 115 Q C -2.535 173.536 176.000 0.119 0.000 0.974 115 Q CA -2.097 53.697 55.803 -0.015 0.000 0.876 115 Q CB 1.749 30.424 28.738 -0.106 0.000 1.297 115 Q HN 0.470 nan 8.270 nan 0.000 0.446 116 P HA 0.003 nan 4.420 nan 0.000 0.268 116 P C 0.055 177.371 177.300 0.026 0.000 1.208 116 P CA 0.169 63.312 63.100 0.072 0.000 0.777 116 P CB 0.623 32.335 31.700 0.020 0.000 0.875 117 A N 3.384 126.230 122.820 0.044 0.000 1.927 117 A HA -0.258 4.062 4.320 0.000 0.000 0.220 117 A C 1.676 179.263 177.584 0.005 0.000 1.185 117 A CA 2.256 54.312 52.037 0.032 0.000 0.639 117 A CB -1.368 17.666 19.000 0.058 0.000 0.820 117 A HN 0.756 nan 8.150 nan 0.000 0.451 118 N N -1.425 117.276 118.700 0.002 0.000 2.461 118 N HA -0.029 4.711 4.740 0.000 0.000 0.188 118 N C 0.632 176.118 175.510 -0.040 0.000 1.134 118 N CA 0.638 53.684 53.050 -0.007 0.000 0.878 118 N CB 0.022 38.511 38.487 0.003 0.000 0.972 118 N HN 0.310 nan 8.380 nan 0.000 0.456 119 K N 0.303 120.659 120.400 -0.073 0.000 2.414 119 K HA 0.251 4.571 4.320 0.000 0.000 0.204 119 K C 1.002 177.481 176.600 -0.202 0.000 1.026 119 K CA -0.152 56.069 56.287 -0.109 0.000 1.108 119 K CB 0.684 33.128 32.500 -0.093 0.000 0.855 119 K HN 0.229 nan 8.250 nan 0.000 0.517 120 R N 0.741 121.070 120.500 -0.284 0.000 2.193 120 R HA 0.009 4.349 4.340 0.000 0.000 0.213 120 R C 0.658 176.514 176.300 -0.739 0.000 1.055 120 R CA 0.548 56.266 56.100 -0.636 0.000 0.995 120 R CB 0.260 30.058 30.300 -0.838 0.000 0.893 120 R HN 0.044 nan 8.270 nan 0.000 0.459 121 S N -0.568 114.943 115.700 -0.314 0.000 2.570 121 S HA 0.617 5.087 4.470 0.000 0.000 0.286 121 S C -0.247 174.320 174.600 -0.055 0.000 1.099 121 S CA -0.983 57.149 58.200 -0.112 0.000 0.913 121 S CB 2.224 65.489 63.200 0.109 0.000 1.085 121 S HN -0.014 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.902 119.914 -0.020 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 122 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556