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 1uzd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 M N 2.662 122.301 119.600 0.065 0.000 2.423 2 M HA 0.679 5.159 4.480 -0.000 0.000 0.335 2 M C -0.439 175.927 176.300 0.109 0.000 1.177 2 M CA -1.104 54.243 55.300 0.079 0.000 1.038 2 M CB 2.037 34.690 32.600 0.088 0.000 1.641 2 M HN 0.390 nan 8.290 nan 0.000 0.455 3 V N 1.729 121.702 119.914 0.098 0.000 2.394 3 V HA 0.227 4.347 4.120 -0.000 0.000 0.282 3 V C -0.451 175.744 176.094 0.168 0.000 1.031 3 V CA -0.699 61.675 62.300 0.123 0.000 0.881 3 V CB 1.481 33.347 31.823 0.072 0.000 0.982 3 V HN 0.816 nan 8.190 nan 0.000 0.451 4 W N 4.456 125.765 121.300 0.015 0.000 2.381 4 W HA 0.114 4.774 4.660 -0.000 0.000 0.321 4 W C 0.551 177.075 176.519 0.008 0.000 1.407 4 W CA 0.125 57.481 57.345 0.018 0.000 1.274 4 W CB 1.071 30.549 29.460 0.030 0.000 1.310 4 W HN 0.617 nan 8.180 nan 0.000 0.551 5 T N 7.967 122.311 114.554 -0.350 0.000 2.901 5 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 5 T C -0.914 173.682 174.700 -0.173 0.000 1.012 5 T CA -1.270 60.696 62.100 -0.223 0.000 1.135 5 T CB 1.324 70.044 68.868 -0.246 0.000 0.936 5 T HN 0.399 nan 8.240 nan 0.000 0.539 6 P HA 0.143 nan 4.420 nan 0.000 0.240 6 P C -0.063 177.205 177.300 -0.052 0.000 1.190 6 P CA 0.102 63.191 63.100 -0.018 0.000 0.781 6 P CB 0.230 31.937 31.700 0.012 0.000 0.931 7 V N 1.329 121.199 119.914 -0.074 0.000 2.713 7 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 7 V C 0.515 176.555 176.094 -0.090 0.000 1.052 7 V CA -0.934 61.325 62.300 -0.068 0.000 0.967 7 V CB 1.419 33.209 31.823 -0.055 0.000 1.019 7 V HN 0.002 nan 8.190 nan 0.000 0.459 8 N N 3.308 121.968 118.700 -0.066 0.000 2.415 8 N HA 0.169 4.909 4.740 -0.000 0.000 0.246 8 N C -0.255 175.216 175.510 -0.066 0.000 1.078 8 N CA 0.130 53.149 53.050 -0.052 0.000 0.942 8 N CB 0.562 39.041 38.487 -0.013 0.000 1.140 8 N HN 0.740 nan 8.380 nan 0.000 0.501 9 N N 1.795 120.437 118.700 -0.097 0.000 2.553 9 N HA 0.026 4.766 4.740 -0.000 0.000 0.298 9 N C -0.645 174.799 175.510 -0.110 0.000 1.596 9 N CA -0.348 52.631 53.050 -0.119 0.000 0.910 9 N CB 0.426 38.806 38.487 -0.179 0.000 1.336 9 N HN 0.201 nan 8.380 nan 0.000 0.497 10 K N 0.952 121.273 120.400 -0.132 0.000 2.382 10 K HA 0.138 4.458 4.320 -0.000 0.000 0.275 10 K C 0.169 176.629 176.600 -0.233 0.000 1.009 10 K CA 0.333 56.453 56.287 -0.278 0.000 0.970 10 K CB 0.935 33.166 32.500 -0.449 0.000 0.934 10 K HN 0.247 nan 8.250 nan 0.000 0.479 11 M N 1.589 120.986 119.600 -0.338 0.000 2.761 11 M HA 0.396 4.876 4.480 -0.000 0.000 0.305 11 M C -0.238 175.805 176.300 -0.428 0.000 1.235 11 M CA -0.540 54.640 55.300 -0.200 0.000 0.850 11 M CB 0.923 33.524 32.600 0.002 0.000 1.744 11 M HN 0.441 nan 8.290 nan 0.000 0.480 12 F N 0.138 120.202 119.950 0.189 0.000 2.605 12 F HA 0.238 4.765 4.527 -0.000 0.000 0.391 12 F C 0.514 176.367 175.800 0.088 0.000 1.429 12 F CA -0.259 57.832 58.000 0.152 0.000 1.138 12 F CB 0.519 39.620 39.000 0.168 0.000 1.198 12 F HN 0.510 nan 8.300 nan 0.000 0.516 13 E N -0.802 119.504 120.200 0.177 0.000 3.365 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.286 13 E C 0.008 176.663 176.600 0.092 0.000 1.466 13 E CA 1.148 57.599 56.400 0.085 0.000 1.995 13 E CB -1.091 28.601 29.700 -0.014 0.000 1.981 13 E HN 0.209 nan 8.360 nan 0.000 0.495 14 T N 1.045 115.567 114.554 -0.053 0.000 2.871 14 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 14 T C 0.974 175.581 174.700 -0.154 0.000 0.998 14 T CA 1.229 63.175 62.100 -0.257 0.000 1.162 14 T CB -0.512 68.019 68.868 -0.561 0.000 0.947 14 T HN 0.454 nan 8.240 nan 0.000 0.536 15 F N -0.096 119.937 119.950 0.139 0.000 2.544 15 F HA -0.311 4.216 4.527 -0.000 0.000 0.389 15 F C 1.952 177.858 175.800 0.177 0.000 0.588 15 F CA 0.426 58.494 58.000 0.114 0.000 1.461 15 F CB -2.151 36.856 39.000 0.011 0.000 1.995 15 F HN 0.651 nan 8.300 nan 0.000 0.282 16 S N -0.995 114.941 115.700 0.392 0.000 2.555 16 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 16 S C 0.791 175.526 174.600 0.224 0.000 0.978 16 S CA 0.851 59.244 58.200 0.321 0.000 0.934 16 S CB -0.382 63.021 63.200 0.339 0.000 0.766 16 S HN 0.527 nan 8.310 nan 0.000 0.533 17 Y N 1.380 121.801 120.300 0.202 0.000 2.457 17 Y HA 0.480 5.030 4.550 -0.000 0.000 0.263 17 Y C 0.833 176.829 175.900 0.160 0.000 1.164 17 Y CA -0.647 57.568 58.100 0.191 0.000 1.274 17 Y CB -0.079 38.474 38.460 0.154 0.000 1.097 17 Y HN 0.213 nan 8.280 nan 0.000 0.523 18 L N 1.176 122.555 121.223 0.260 0.000 2.400 18 L HA 0.372 4.712 4.340 -0.000 0.000 0.264 18 L C -1.919 175.009 176.870 0.097 0.000 1.061 18 L CA -2.257 52.671 54.840 0.147 0.000 0.799 18 L CB 0.377 42.486 42.059 0.084 0.000 1.240 18 L HN -0.125 nan 8.230 nan 0.000 0.461 19 P HA 0.135 nan 4.420 nan 0.000 0.267 19 P C -2.524 174.789 177.300 0.023 0.000 1.200 19 P CA -0.960 62.159 63.100 0.031 0.000 0.772 19 P CB -0.604 31.101 31.700 0.008 0.000 0.855 20 P HA 0.062 nan 4.420 nan 0.000 0.266 20 P C -0.127 177.174 177.300 0.002 0.000 1.195 20 P CA 0.276 63.396 63.100 0.034 0.000 0.768 20 P CB 0.261 31.980 31.700 0.032 0.000 0.838 21 L N 2.393 123.615 121.223 -0.002 0.000 2.410 21 L HA 0.127 4.467 4.340 -0.000 0.000 0.273 21 L C 1.463 178.319 176.870 -0.023 0.000 1.144 21 L CA -0.234 54.576 54.840 -0.050 0.000 0.863 21 L CB -0.055 41.950 42.059 -0.089 0.000 1.140 21 L HN 0.495 nan 8.230 nan 0.000 0.463 22 T N -1.821 112.709 114.554 -0.040 0.000 2.766 22 T HA 0.036 4.385 4.350 -0.000 0.000 0.295 22 T C 0.849 175.541 174.700 -0.013 0.000 1.024 22 T CA -0.763 61.323 62.100 -0.023 0.000 1.018 22 T CB 1.044 69.894 68.868 -0.031 0.000 1.002 22 T HN 0.494 nan 8.240 nan 0.000 0.532 23 D N -0.117 120.281 120.400 -0.002 0.000 2.144 23 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 23 D C 1.863 178.166 176.300 0.005 0.000 0.984 23 D CA 1.345 55.350 54.000 0.009 0.000 0.834 23 D CB -0.226 40.579 40.800 0.007 0.000 0.955 23 D HN 0.879 nan 8.370 nan 0.000 0.465 24 E N 0.396 120.591 120.200 -0.009 0.000 2.106 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 24 E C 1.913 178.494 176.600 -0.031 0.000 0.984 24 E CA 0.812 57.203 56.400 -0.015 0.000 0.806 24 E CB 0.155 29.842 29.700 -0.021 0.000 0.750 24 E HN 0.296 nan 8.360 nan 0.000 0.458 25 Q N 0.073 119.840 119.800 -0.056 0.000 2.083 25 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 25 Q C 2.304 178.243 176.000 -0.102 0.000 0.969 25 Q CA 1.305 57.044 55.803 -0.108 0.000 0.838 25 Q CB -0.002 28.642 28.738 -0.157 0.000 0.900 25 Q HN 0.365 nan 8.270 nan 0.000 0.436 26 I N 0.698 121.245 120.570 -0.039 0.000 2.163 26 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 26 I C 2.398 178.574 176.117 0.099 0.000 1.085 26 I CA 1.114 62.453 61.300 0.064 0.000 1.347 26 I CB -0.393 37.699 38.000 0.152 0.000 1.044 26 I HN 0.172 nan 8.210 nan 0.000 0.408 27 A N 0.608 123.464 122.820 0.059 0.000 1.940 27 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 27 A C 2.524 180.145 177.584 0.062 0.000 1.176 27 A CA 1.901 53.976 52.037 0.063 0.000 0.631 27 A CB -0.838 18.185 19.000 0.038 0.000 0.814 27 A HN 0.448 nan 8.150 nan 0.000 0.446 28 A N -1.256 121.580 122.820 0.027 0.000 1.930 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 28 A C 2.107 179.735 177.584 0.073 0.000 1.175 28 A CA 1.569 53.619 52.037 0.022 0.000 0.627 28 A CB -0.396 18.583 19.000 -0.035 0.000 0.815 28 A HN 0.485 nan 8.150 nan 0.000 0.443 29 Q N -0.204 119.643 119.800 0.077 0.000 2.079 29 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 29 Q C 2.338 178.530 176.000 0.319 0.000 0.974 29 Q CA 1.560 57.485 55.803 0.204 0.000 0.840 29 Q CB -0.843 27.996 28.738 0.169 0.000 0.898 29 Q HN 0.489 nan 8.270 nan 0.000 0.430 30 V N 2.024 122.088 119.914 0.250 0.000 2.295 30 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 30 V C 1.806 177.995 176.094 0.159 0.000 1.049 30 V CA 1.989 64.412 62.300 0.205 0.000 1.024 30 V CB -0.618 31.298 31.823 0.155 0.000 0.648 30 V HN 0.258 nan 8.190 nan 0.000 0.447 31 D N -0.893 119.587 120.400 0.133 0.000 2.133 31 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 31 D C 1.953 178.327 176.300 0.123 0.000 0.997 31 D CA 1.694 55.754 54.000 0.101 0.000 0.840 31 D CB -0.333 40.516 40.800 0.082 0.000 0.947 31 D HN 0.549 nan 8.370 nan 0.000 0.452 32 Y N 1.396 121.720 120.300 0.039 0.000 2.128 32 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 32 Y C 2.299 178.190 175.900 -0.014 0.000 1.154 32 Y CA 1.030 59.146 58.100 0.027 0.000 1.149 32 Y CB -0.568 37.961 38.460 0.115 0.000 0.976 32 Y HN -0.073 nan 8.280 nan 0.000 0.505 33 I N -1.347 119.278 120.570 0.092 0.000 2.163 33 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 33 I C 2.293 178.332 176.117 -0.130 0.000 1.085 33 I CA 1.483 62.821 61.300 0.062 0.000 1.347 33 I CB -0.629 37.502 38.000 0.218 0.000 1.044 33 I HN 0.041 nan 8.210 nan 0.000 0.408 34 V N 0.853 120.733 119.914 -0.057 0.000 2.358 34 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 34 V C 2.636 178.636 176.094 -0.158 0.000 1.047 34 V CA 1.888 64.145 62.300 -0.071 0.000 1.035 34 V CB -0.898 30.919 31.823 -0.010 0.000 0.658 34 V HN 0.504 nan 8.190 nan 0.000 0.452 35 A N -0.083 122.629 122.820 -0.180 0.000 2.070 35 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 35 A C 1.915 179.275 177.584 -0.374 0.000 1.159 35 A CA 1.718 53.631 52.037 -0.206 0.000 0.656 35 A CB -0.452 18.474 19.000 -0.123 0.000 0.800 35 A HN 0.616 nan 8.150 nan 0.000 0.453 36 N N -1.246 117.050 118.700 -0.674 0.000 2.280 36 N HA 0.127 4.866 4.740 -0.000 0.000 0.192 36 N C 1.049 176.039 175.510 -0.868 0.000 1.109 36 N CA 0.879 53.306 53.050 -1.037 0.000 0.855 36 N CB 0.542 37.712 38.487 -2.194 0.000 0.974 36 N HN 0.580 nan 8.380 nan 0.000 0.482 37 G N 0.646 109.157 108.800 -0.481 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 -0.183 174.705 174.900 -0.019 0.000 0.991 37 G CA -0.156 44.826 45.100 -0.197 0.000 0.689 37 G HN 0.185 nan 8.290 nan 0.000 0.522 38 W N -0.358 120.930 121.300 -0.019 0.000 2.183 38 W HA 0.665 5.325 4.660 -0.000 0.000 0.348 38 W C 0.818 177.354 176.519 0.028 0.000 1.257 38 W CA -1.532 55.817 57.345 0.006 0.000 1.324 38 W CB 0.135 29.575 29.460 -0.034 0.000 1.144 38 W HN 0.055 nan 8.180 nan 0.000 0.622 39 I N 4.402 125.159 120.570 0.313 0.000 2.297 39 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 39 I C -1.881 174.294 176.117 0.097 0.000 1.033 39 I CA -1.892 59.515 61.300 0.177 0.000 1.253 39 I CB 0.616 38.729 38.000 0.188 0.000 1.396 39 I HN -0.174 nan 8.210 nan 0.000 0.476 40 P HA 0.186 nan 4.420 nan 0.000 0.275 40 P C -0.793 176.497 177.300 -0.018 0.000 1.228 40 P CA -0.426 62.675 63.100 0.002 0.000 0.786 40 P CB 1.286 33.007 31.700 0.035 0.000 0.927 41 C N 3.165 122.439 119.300 -0.043 0.000 3.171 41 C HA 0.611 5.071 4.460 -0.000 0.000 0.336 41 C C -1.447 173.565 174.990 0.037 0.000 1.198 41 C CA -0.510 58.530 59.018 0.037 0.000 1.319 41 C CB 0.418 28.238 27.740 0.134 0.000 1.682 41 C HN 0.461 nan 8.230 nan 0.000 0.497 42 L N 3.654 124.975 121.223 0.162 0.000 2.334 42 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 42 L C -0.162 176.890 176.870 0.303 0.000 1.014 42 L CA -0.085 54.860 54.840 0.176 0.000 0.815 42 L CB 1.649 43.807 42.059 0.166 0.000 1.268 42 L HN 0.657 nan 8.230 nan 0.000 0.428 43 E N 2.338 122.709 120.200 0.284 0.000 2.288 43 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 43 E C -1.556 175.366 176.600 0.537 0.000 0.885 43 E CA -0.673 55.954 56.400 0.379 0.000 0.767 43 E CB 2.832 32.705 29.700 0.288 0.000 1.220 43 E HN 0.381 nan 8.360 nan 0.000 0.427 44 F N -0.718 119.388 119.950 0.260 0.000 2.613 44 F HA 0.878 5.405 4.527 -0.000 0.000 0.310 44 F C -1.393 174.240 175.800 -0.279 0.000 1.085 44 F CA -1.165 56.841 58.000 0.009 0.000 0.945 44 F CB 1.454 40.374 39.000 -0.133 0.000 1.298 44 F HN 0.438 nan 8.300 nan 0.000 0.455 45 A N 1.023 123.505 122.820 -0.563 0.000 2.359 45 A HA 0.591 4.911 4.320 -0.000 0.000 0.303 45 A C 0.088 177.483 177.584 -0.315 0.000 1.066 45 A CA -0.112 51.460 52.037 -0.774 0.000 0.730 45 A CB 1.211 19.201 19.000 -1.685 0.000 1.211 45 A HN 1.149 nan 8.150 nan 0.000 0.439 46 T N -1.410 113.026 114.554 -0.195 0.000 3.054 46 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 46 T C 0.174 174.858 174.700 -0.027 0.000 1.035 46 T CA 0.766 62.832 62.100 -0.056 0.000 0.941 46 T CB -0.014 68.864 68.868 0.016 0.000 1.026 46 T HN 0.468 nan 8.240 nan 0.000 0.533 47 D N 0.375 120.746 120.400 -0.047 0.000 3.535 47 D HA 0.272 4.912 4.640 -0.000 0.000 0.189 47 D C -0.565 175.769 176.300 0.057 0.000 1.133 47 D CA -0.558 53.454 54.000 0.020 0.000 1.280 47 D CB -0.100 40.717 40.800 0.029 0.000 1.013 47 D HN 0.224 nan 8.370 nan 0.000 0.328 48 H N -0.402 118.634 119.070 -0.056 0.000 2.899 48 H HA 0.396 4.952 4.556 -0.000 0.000 0.303 48 H C 1.063 176.272 175.328 -0.199 0.000 1.042 48 H CA 0.310 56.317 56.048 -0.068 0.000 1.479 48 H CB 0.935 30.627 29.762 -0.117 0.000 1.493 48 H HN 0.346 nan 8.280 nan 0.000 0.534 49 G N 4.362 112.680 108.800 -0.804 0.000 3.088 49 G HA2 0.071 4.031 3.960 -0.000 0.000 0.212 49 G HA3 0.071 4.031 3.960 -0.000 0.000 0.212 49 G C -0.558 173.759 174.900 -0.971 0.000 1.173 49 G CA -0.072 44.289 45.100 -1.233 0.000 0.779 49 G HN 0.341 nan 8.290 nan 0.000 0.540 50 F N -1.448 118.350 119.950 -0.254 0.000 2.593 50 F HA 0.510 5.037 4.527 0.000 0.000 0.320 50 F C 0.203 176.221 175.800 0.364 0.000 1.060 50 F CA -1.435 56.540 58.000 -0.041 0.000 0.940 50 F CB 1.426 40.297 39.000 -0.214 0.000 1.268 50 F HN -0.279 nan 8.300 nan 0.000 0.475 51 V N 2.456 122.630 119.914 0.433 0.000 2.763 51 V HA 0.151 4.271 4.120 -0.000 0.000 0.306 51 V C -0.654 175.738 176.094 0.498 0.000 1.059 51 V CA 0.403 62.897 62.300 0.324 0.000 1.138 51 V CB 0.306 32.140 31.823 0.019 0.000 0.940 51 V HN 0.736 nan 8.190 nan 0.000 0.489 52 Y N 2.945 123.396 120.300 0.252 0.000 2.853 52 Y HA 0.779 5.329 4.550 -0.000 0.000 0.326 52 Y C -0.763 175.259 175.900 0.204 0.000 1.384 52 Y CA -2.021 56.195 58.100 0.193 0.000 1.077 52 Y CB 1.456 39.956 38.460 0.065 0.000 1.395 52 Y HN 0.354 nan 8.280 nan 0.000 0.451 53 R N 1.023 121.634 120.500 0.185 0.000 2.521 53 R HA 0.259 4.599 4.340 -0.000 0.000 0.295 53 R C -0.223 176.143 176.300 0.109 0.000 1.183 53 R CA -0.408 55.748 56.100 0.094 0.000 0.957 53 R CB 1.796 32.163 30.300 0.111 0.000 1.171 53 R HN 0.972 nan 8.270 nan 0.000 0.494 54 E N 0.837 121.056 120.200 0.032 0.000 2.175 54 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 54 E C 0.480 176.953 176.600 -0.211 0.000 0.934 54 E CA 0.542 56.872 56.400 -0.116 0.000 0.870 54 E CB 0.376 29.918 29.700 -0.265 0.000 0.838 54 E HN 0.652 nan 8.360 nan 0.000 0.474 55 H N -1.330 117.830 119.070 0.149 0.000 2.592 55 H HA 0.301 4.857 4.556 -0.000 0.000 0.265 55 H C 0.109 175.446 175.328 0.015 0.000 0.955 55 H CA 0.612 56.716 56.048 0.093 0.000 1.175 55 H CB 0.562 30.397 29.762 0.122 0.000 1.433 55 H HN 0.028 nan 8.280 nan 0.000 0.537 56 H N -0.822 118.157 119.070 -0.151 0.000 3.024 56 H HA 0.160 4.716 4.556 -0.000 0.000 0.324 56 H C -0.576 174.604 175.328 -0.247 0.000 1.347 56 H CA -0.485 55.319 56.048 -0.407 0.000 1.182 56 H CB 1.442 30.603 29.762 -1.002 0.000 1.889 56 H HN 0.090 nan 8.280 nan 0.000 0.528 57 N N 0.779 119.145 118.700 -0.558 0.000 2.159 57 N HA 0.005 4.745 4.740 -0.000 0.000 0.217 57 N C -0.109 175.271 175.510 -0.218 0.000 1.223 57 N CA 0.165 53.046 53.050 -0.281 0.000 0.896 57 N CB 1.006 39.346 38.487 -0.246 0.000 1.064 57 N HN 0.510 nan 8.380 nan 0.000 0.518 58 S N 1.225 116.806 115.700 -0.199 0.000 2.614 58 S HA 0.422 4.892 4.470 -0.000 0.000 0.265 58 S C -2.642 171.933 174.600 -0.041 0.000 1.303 58 S CA -1.001 57.155 58.200 -0.073 0.000 1.000 58 S CB 0.666 63.892 63.200 0.043 0.000 0.935 58 S HN -0.074 nan 8.310 nan 0.000 0.551 59 P HA 0.234 nan 4.420 nan 0.000 0.262 59 P C 1.019 178.305 177.300 -0.024 0.000 1.182 59 P CA 1.347 64.427 63.100 -0.033 0.000 0.761 59 P CB -0.077 31.622 31.700 -0.002 0.000 0.795 60 G N 1.493 110.253 108.800 -0.067 0.000 2.162 60 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 60 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 60 G C -0.246 174.611 174.900 -0.071 0.000 0.976 60 G CA -0.093 45.007 45.100 -0.000 0.000 0.655 60 G HN 0.586 nan 8.290 nan 0.000 0.533 61 Y N 0.437 120.531 120.300 -0.343 0.000 2.330 61 Y HA 0.670 5.220 4.550 -0.000 0.000 0.336 61 Y C -0.464 175.056 175.900 -0.633 0.000 1.036 61 Y CA -1.338 56.595 58.100 -0.279 0.000 1.125 61 Y CB 0.900 39.306 38.460 -0.090 0.000 1.194 61 Y HN 0.153 nan 8.280 nan 0.000 0.469 62 Y N 3.599 123.528 120.300 -0.620 0.000 2.479 62 Y HA 0.257 4.807 4.550 -0.000 0.000 0.338 62 Y C -0.546 174.962 175.900 -0.653 0.000 1.055 62 Y CA -1.451 56.401 58.100 -0.414 0.000 1.023 62 Y CB 1.407 39.730 38.460 -0.229 0.000 1.287 62 Y HN 0.553 nan 8.280 nan 0.000 0.447 63 D N 1.052 121.226 120.400 -0.378 0.000 2.339 63 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 63 D C 1.026 177.074 176.300 -0.420 0.000 1.115 63 D CA 1.177 54.883 54.000 -0.489 0.000 0.917 63 D CB 1.586 41.922 40.800 -0.774 0.000 1.192 63 D HN 0.930 nan 8.370 nan 0.000 0.428 64 G N 1.200 109.938 108.800 -0.102 0.000 2.175 64 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 64 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 64 G C 1.149 176.165 174.900 0.195 0.000 0.982 64 G CA 0.221 45.468 45.100 0.246 0.000 0.641 64 G HN 0.500 nan 8.290 nan 0.000 0.527 65 R N -1.089 119.398 120.500 -0.023 0.000 2.073 65 R HA 0.097 4.437 4.340 -0.000 0.000 0.229 65 R C 0.526 176.726 176.300 -0.168 0.000 1.120 65 R CA 0.905 56.897 56.100 -0.181 0.000 0.967 65 R CB -0.067 30.023 30.300 -0.350 0.000 0.862 65 R HN 0.412 nan 8.270 nan 0.000 0.436 66 Y N -0.285 120.046 120.300 0.053 0.000 2.335 66 Y HA 0.012 4.562 4.550 0.000 0.000 0.331 66 Y C 0.269 176.349 175.900 0.299 0.000 1.094 66 Y CA -0.564 57.588 58.100 0.087 0.000 1.253 66 Y CB 0.372 38.866 38.460 0.057 0.000 1.203 66 Y HN -0.036 nan 8.280 nan 0.000 0.508 67 W N 0.581 121.943 121.300 0.103 0.000 2.630 67 W HA 0.447 5.107 4.660 -0.000 0.000 0.365 67 W C -0.280 176.158 176.519 -0.133 0.000 1.270 67 W CA -1.543 55.776 57.345 -0.043 0.000 1.291 67 W CB 0.442 29.859 29.460 -0.072 0.000 1.440 67 W HN 0.181 nan 8.180 nan 0.000 0.652 68 T N 2.574 117.017 114.554 -0.184 0.000 2.832 68 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 68 T C 0.186 174.716 174.700 -0.283 0.000 0.968 68 T CA -0.440 61.399 62.100 -0.434 0.000 1.107 68 T CB 0.295 68.566 68.868 -0.996 0.000 0.916 68 T HN 0.244 nan 8.240 nan 0.000 0.517 69 M N 4.541 124.129 119.600 -0.021 0.000 2.200 69 M HA 0.192 4.672 4.480 -0.000 0.000 0.355 69 M C -0.411 176.118 176.300 0.380 0.000 1.283 69 M CA -0.472 54.935 55.300 0.178 0.000 1.124 69 M CB 0.533 33.211 32.600 0.130 0.000 1.625 69 M HN 0.722 nan 8.290 nan 0.000 0.463 70 W N 8.751 130.246 121.300 0.325 0.000 2.387 70 W HA 0.205 4.865 4.660 0.000 0.000 0.310 70 W C -0.167 176.467 176.519 0.192 0.000 1.181 70 W CA -0.193 57.357 57.345 0.342 0.000 1.333 70 W CB 0.455 30.089 29.460 0.290 0.000 1.286 70 W HN 0.923 nan 8.180 nan 0.000 0.455 71 K N 1.853 122.054 120.400 -0.333 0.000 1.751 71 K HA -0.306 4.014 4.320 -0.000 0.000 0.134 71 K C -0.351 176.212 176.600 -0.063 0.000 1.167 71 K CA 1.483 57.584 56.287 -0.310 0.000 0.330 71 K CB -1.374 30.843 32.500 -0.471 0.000 0.663 71 K HN 0.535 nan 8.250 nan 0.000 0.817 72 L N 1.036 122.246 121.223 -0.022 0.000 2.327 72 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 72 L C -2.450 174.409 176.870 -0.018 0.000 1.024 72 L CA -2.276 52.583 54.840 0.032 0.000 0.825 72 L CB 1.913 44.025 42.059 0.088 0.000 1.386 72 L HN 0.331 nan 8.230 nan 0.000 0.417 73 P HA 0.105 nan 4.420 nan 0.000 0.266 73 P C -0.669 176.295 177.300 -0.559 0.000 1.195 73 P CA 0.192 63.082 63.100 -0.349 0.000 0.768 73 P CB 0.316 31.637 31.700 -0.631 0.000 0.838 74 M N 2.903 122.323 119.600 -0.300 0.000 3.436 74 M HA 0.200 4.680 4.480 -0.000 0.000 0.240 74 M C -0.445 175.782 176.300 -0.122 0.000 1.469 74 M CA -0.121 55.096 55.300 -0.138 0.000 1.622 74 M CB -0.945 31.648 32.600 -0.011 0.000 1.098 74 M HN 0.163 nan 8.290 nan 0.000 0.568 75 F N 1.086 121.091 119.950 0.091 0.000 2.578 75 F HA 0.284 4.811 4.527 -0.000 0.000 0.376 75 F C 1.612 177.450 175.800 0.063 0.000 1.085 75 F CA 1.166 59.213 58.000 0.078 0.000 1.260 75 F CB 0.044 39.078 39.000 0.057 0.000 1.095 75 F HN 0.802 nan 8.300 nan 0.000 0.573 76 G N 0.906 109.850 108.800 0.240 0.000 2.205 76 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 76 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 76 G C 0.323 175.284 174.900 0.100 0.000 0.980 76 G CA -0.147 45.041 45.100 0.148 0.000 0.632 76 G HN 0.958 nan 8.290 nan 0.000 0.533 77 C N 1.316 120.672 119.300 0.094 0.000 2.629 77 C HA 0.705 5.165 4.460 -0.000 0.000 0.410 77 C C 1.594 176.616 174.990 0.054 0.000 1.339 77 C CA 0.195 59.254 59.018 0.068 0.000 1.810 77 C CB -0.265 27.512 27.740 0.061 0.000 2.549 77 C HN 0.490 nan 8.230 nan 0.000 0.589 78 R N 2.272 122.797 120.500 0.042 0.000 2.600 78 R HA 0.220 4.560 4.340 -0.000 0.000 0.392 78 R C -0.687 175.628 176.300 0.026 0.000 1.032 78 R CA -0.176 55.941 56.100 0.027 0.000 1.139 78 R CB 0.150 30.462 30.300 0.019 0.000 1.400 78 R HN 0.697 nan 8.270 nan 0.000 0.566 79 D N 1.051 121.472 120.400 0.035 0.000 2.460 79 D HA 0.166 4.806 4.640 -0.000 0.000 0.232 79 D C -1.658 174.666 176.300 0.040 0.000 1.079 79 D CA -2.412 51.608 54.000 0.034 0.000 0.864 79 D CB 1.776 42.597 40.800 0.035 0.000 1.048 79 D HN -0.124 nan 8.370 nan 0.000 0.523 80 P HA -0.180 nan 4.420 nan 0.000 0.217 80 P C 1.681 179.010 177.300 0.048 0.000 1.148 80 P CA 0.914 64.043 63.100 0.048 0.000 0.828 80 P CB 0.259 31.986 31.700 0.046 0.000 0.783 81 M N -0.526 119.098 119.600 0.040 0.000 2.117 81 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 81 M C 2.354 178.679 176.300 0.043 0.000 1.065 81 M CA 1.601 56.923 55.300 0.038 0.000 1.114 81 M CB -1.816 30.803 32.600 0.031 0.000 1.361 81 M HN 0.058 nan 8.290 nan 0.000 0.408 82 Q N -0.244 119.584 119.800 0.046 0.000 2.061 82 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 82 Q C 2.129 178.167 176.000 0.063 0.000 0.984 82 Q CA 1.738 57.574 55.803 0.054 0.000 0.846 82 Q CB -0.006 28.765 28.738 0.055 0.000 0.902 82 Q HN 0.344 nan 8.270 nan 0.000 0.421 83 V N 0.810 120.761 119.914 0.062 0.000 2.261 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 83 V C 2.240 178.367 176.094 0.056 0.000 1.047 83 V CA 1.697 64.035 62.300 0.065 0.000 1.015 83 V CB -0.627 31.236 31.823 0.066 0.000 0.642 83 V HN 0.376 nan 8.190 nan 0.000 0.446 84 L N -0.561 120.694 121.223 0.052 0.000 2.081 84 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 84 L C 2.806 179.692 176.870 0.027 0.000 1.080 84 L CA 1.762 56.627 54.840 0.041 0.000 0.754 84 L CB -0.610 41.474 42.059 0.041 0.000 0.893 84 L HN 0.239 nan 8.230 nan 0.000 0.433 85 R N -0.545 119.977 120.500 0.036 0.000 2.092 85 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 85 R C 2.202 178.528 176.300 0.044 0.000 1.119 85 R CA 0.888 57.010 56.100 0.036 0.000 0.970 85 R CB -0.158 30.170 30.300 0.046 0.000 0.864 85 R HN 0.322 nan 8.270 nan 0.000 0.440 86 E N 0.771 121.014 120.200 0.071 0.000 2.150 86 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 86 E C 1.999 178.567 176.600 -0.054 0.000 0.985 86 E CA 0.854 57.320 56.400 0.111 0.000 0.814 86 E CB -0.104 29.718 29.700 0.204 0.000 0.752 86 E HN 0.368 nan 8.360 nan 0.000 0.466 87 I N 0.375 120.910 120.570 -0.058 0.000 2.163 87 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 87 I C 2.346 178.365 176.117 -0.163 0.000 1.085 87 I CA 0.821 62.048 61.300 -0.122 0.000 1.347 87 I CB -0.305 37.664 38.000 -0.051 0.000 1.044 87 I HN -0.058 nan 8.210 nan 0.000 0.408 88 V N 0.943 120.798 119.914 -0.098 0.000 2.343 88 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 88 V C 2.699 178.709 176.094 -0.141 0.000 1.051 88 V CA 1.990 64.233 62.300 -0.095 0.000 1.036 88 V CB -1.048 30.748 31.823 -0.044 0.000 0.654 88 V HN 0.497 nan 8.190 nan 0.000 0.451 89 A N -0.941 121.808 122.820 -0.118 0.000 1.877 89 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 89 A C 2.441 179.785 177.584 -0.400 0.000 1.186 89 A CA 2.077 54.062 52.037 -0.087 0.000 0.620 89 A CB -1.239 17.852 19.000 0.151 0.000 0.822 89 A HN 0.605 nan 8.150 nan 0.000 0.443 90 C N 0.048 118.798 119.300 -0.917 0.000 2.413 90 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 90 C C 3.198 177.741 174.990 -0.745 0.000 1.228 90 C CA 2.428 60.468 59.018 -1.630 0.000 1.731 90 C CB -1.482 25.234 27.740 -1.706 0.000 2.042 90 C HN 0.742 nan 8.230 nan 0.000 0.468 91 T N -1.335 112.952 114.554 -0.444 0.000 2.962 91 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 91 T C 1.869 176.440 174.700 -0.215 0.000 1.088 91 T CA 1.750 63.696 62.100 -0.257 0.000 1.127 91 T CB -0.493 68.270 68.868 -0.175 0.000 0.883 91 T HN 0.738 nan 8.240 nan 0.000 0.493 92 K N 1.222 121.483 120.400 -0.231 0.000 2.062 92 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 92 K C 2.585 179.054 176.600 -0.218 0.000 1.051 92 K CA 0.925 57.107 56.287 -0.176 0.000 0.941 92 K CB -0.443 31.982 32.500 -0.125 0.000 0.719 92 K HN 0.393 nan 8.250 nan 0.000 0.440 93 A N 0.180 122.821 122.820 -0.298 0.000 1.968 93 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 93 A C 0.527 177.638 177.584 -0.788 0.000 1.169 93 A CA 0.773 52.533 52.037 -0.462 0.000 0.638 93 A CB -0.038 18.761 19.000 -0.335 0.000 0.812 93 A HN 0.272 nan 8.150 nan 0.000 0.446 94 F N -0.321 119.465 119.950 -0.273 0.000 2.531 94 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 94 F C -1.715 173.965 175.800 -0.200 0.000 1.292 94 F CA -1.704 56.153 58.000 -0.239 0.000 1.184 94 F CB 1.587 40.367 39.000 -0.368 0.000 1.426 94 F HN 0.089 nan 8.300 nan 0.000 0.559 95 P HA -0.118 nan 4.420 nan 0.000 0.230 95 P C 0.552 177.809 177.300 -0.071 0.000 1.158 95 P CA 1.285 64.338 63.100 -0.078 0.000 0.769 95 P CB 0.528 32.176 31.700 -0.086 0.000 0.807 96 D N -0.711 119.663 120.400 -0.042 0.000 2.395 96 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 96 D C 0.513 176.733 176.300 -0.133 0.000 1.110 96 D CA -0.061 53.890 54.000 -0.081 0.000 0.835 96 D CB 0.810 41.583 40.800 -0.046 0.000 0.965 96 D HN 0.087 nan 8.370 nan 0.000 0.505 97 A N 0.177 122.943 122.820 -0.090 0.000 2.279 97 A HA 0.434 4.754 4.320 -0.000 0.000 0.303 97 A C -0.713 176.725 177.584 -0.243 0.000 1.108 97 A CA -0.398 51.565 52.037 -0.124 0.000 0.830 97 A CB 0.343 19.354 19.000 0.020 0.000 1.106 97 A HN 0.042 nan 8.150 nan 0.000 0.493 98 Y N 0.359 120.497 120.300 -0.270 0.000 2.442 98 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 98 Y C 0.327 176.123 175.900 -0.173 0.000 1.129 98 Y CA 0.487 58.399 58.100 -0.313 0.000 1.365 98 Y CB 0.725 38.839 38.460 -0.576 0.000 1.233 98 Y HN 0.301 nan 8.280 nan 0.000 0.529 99 V N 4.846 124.849 119.914 0.148 0.000 2.709 99 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 99 V C -0.617 175.614 176.094 0.230 0.000 1.062 99 V CA -1.176 61.246 62.300 0.204 0.000 0.901 99 V CB 2.032 33.876 31.823 0.034 0.000 1.003 99 V HN 0.803 nan 8.190 nan 0.000 0.425 100 R N 3.618 124.261 120.500 0.238 0.000 2.673 100 R HA 0.829 5.169 4.340 -0.000 0.000 0.281 100 R C -1.871 174.349 176.300 -0.133 0.000 0.991 100 R CA -0.863 55.242 56.100 0.008 0.000 0.896 100 R CB 2.195 32.457 30.300 -0.064 0.000 1.201 100 R HN 0.551 nan 8.270 nan 0.000 0.457 101 L N 3.570 124.567 121.223 -0.377 0.000 2.289 101 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 101 L C -0.658 175.941 176.870 -0.451 0.000 1.049 101 L CA -0.396 54.200 54.840 -0.407 0.000 0.804 101 L CB 1.740 43.475 42.059 -0.540 0.000 1.195 101 L HN 0.662 nan 8.230 nan 0.000 0.428 102 V N 2.100 121.816 119.914 -0.330 0.000 3.126 102 V HA 1.069 5.189 4.120 -0.000 0.000 0.314 102 V C -0.572 175.267 176.094 -0.426 0.000 1.138 102 V CA -0.268 61.789 62.300 -0.404 0.000 1.034 102 V CB 1.364 32.889 31.823 -0.497 0.000 1.075 102 V HN 1.126 nan 8.190 nan 0.000 0.442 103 A N 1.250 123.758 122.820 -0.519 0.000 2.515 103 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 103 A C -1.520 175.703 177.584 -0.602 0.000 1.059 103 A CA -0.443 51.353 52.037 -0.401 0.000 0.698 103 A CB 1.523 20.491 19.000 -0.053 0.000 1.289 103 A HN 0.826 nan 8.150 nan 0.000 0.404 104 F N 0.759 120.670 119.950 -0.065 0.000 2.492 104 F HA 0.527 5.054 4.527 0.000 0.000 0.327 104 F C 0.083 175.825 175.800 -0.097 0.000 1.079 104 F CA -0.550 57.391 58.000 -0.098 0.000 0.967 104 F CB 1.995 40.982 39.000 -0.022 0.000 1.169 104 F HN 0.547 nan 8.300 nan 0.000 0.472 105 D N 1.595 122.017 120.400 0.036 0.000 2.303 105 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 105 D C 0.501 176.878 176.300 0.129 0.000 1.068 105 D CA -0.399 53.634 54.000 0.056 0.000 0.830 105 D CB 0.800 41.526 40.800 -0.125 0.000 1.109 105 D HN 0.555 nan 8.370 nan 0.000 0.496 106 N N 3.402 122.203 118.700 0.168 0.000 2.422 106 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 106 N C 0.822 176.382 175.510 0.084 0.000 1.080 106 N CA 0.513 53.634 53.050 0.119 0.000 0.893 106 N CB 0.206 38.775 38.487 0.136 0.000 0.973 106 N HN 0.338 nan 8.380 nan 0.000 0.456 107 Q N 1.269 121.128 119.800 0.097 0.000 2.020 107 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 107 Q C 1.463 177.495 176.000 0.054 0.000 0.974 107 Q CA 1.309 57.157 55.803 0.075 0.000 0.829 107 Q CB -0.184 28.610 28.738 0.092 0.000 0.894 107 Q HN 0.465 nan 8.270 nan 0.000 0.433 108 K N 0.690 121.122 120.400 0.053 0.000 2.432 108 K HA -0.015 4.305 4.320 -0.000 0.000 0.196 108 K C 0.153 176.765 176.600 0.021 0.000 1.038 108 K CA -0.052 56.252 56.287 0.030 0.000 0.986 108 K CB 0.142 32.652 32.500 0.016 0.000 0.782 108 K HN 0.185 nan 8.250 nan 0.000 0.485 109 Q N 0.925 120.743 119.800 0.030 0.000 2.434 109 Q HA -0.204 4.136 4.340 -0.000 0.000 0.366 109 Q C -1.623 174.392 176.000 0.024 0.000 1.398 109 Q CA 0.189 56.005 55.803 0.022 0.000 1.074 109 Q CB -0.851 27.889 28.738 0.004 0.000 1.236 109 Q HN 0.121 nan 8.270 nan 0.000 0.329 110 V N 1.728 121.672 119.914 0.051 0.000 3.098 110 V HA 0.271 4.391 4.120 -0.000 0.000 0.294 110 V C -1.073 175.088 176.094 0.111 0.000 1.351 110 V CA -0.559 61.776 62.300 0.058 0.000 0.999 110 V CB 2.182 34.000 31.823 -0.008 0.000 1.104 110 V HN 0.546 nan 8.190 nan 0.000 0.438 111 Q N 2.753 122.641 119.800 0.146 0.000 2.311 111 Q HA 0.243 4.583 4.340 -0.000 0.000 0.272 111 Q C 0.093 175.968 176.000 -0.209 0.000 1.012 111 Q CA 0.540 56.318 55.803 -0.041 0.000 0.891 111 Q CB 1.022 29.697 28.738 -0.105 0.000 1.201 111 Q HN 0.753 nan 8.270 nan 0.000 0.391 112 I N 4.186 124.529 120.570 -0.378 0.000 4.181 112 I HA 0.180 4.349 4.170 -0.000 0.000 0.331 112 I C -0.496 175.365 176.117 -0.426 0.000 1.312 112 I CA 0.108 61.098 61.300 -0.516 0.000 1.146 112 I CB 0.656 38.035 38.000 -1.035 0.000 1.074 112 I HN 0.796 nan 8.210 nan 0.000 0.402 113 M N -1.422 117.987 119.600 -0.319 0.000 2.790 113 M HA 0.755 5.235 4.480 -0.000 0.000 0.272 113 M C -0.951 175.256 176.300 -0.155 0.000 1.168 113 M CA -0.416 54.800 55.300 -0.140 0.000 0.829 113 M CB 1.520 34.156 32.600 0.060 0.000 1.675 113 M HN -0.193 nan 8.290 nan 0.000 0.505 114 G N 1.337 110.101 108.800 -0.060 0.000 2.473 114 G HA2 0.626 4.586 3.960 -0.000 0.000 0.298 114 G HA3 0.626 4.586 3.960 -0.000 0.000 0.298 114 G C -2.025 172.887 174.900 0.019 0.000 1.575 114 G CA -0.488 44.526 45.100 -0.143 0.000 0.846 114 G HN 1.760 nan 8.290 nan 0.000 0.585 115 F N -0.240 119.680 119.950 -0.049 0.000 2.703 115 F HA 0.754 5.281 4.527 0.000 0.000 0.308 115 F C -1.385 174.445 175.800 0.050 0.000 1.126 115 F CA -1.579 56.433 58.000 0.020 0.000 0.959 115 F CB 1.231 40.333 39.000 0.170 0.000 1.297 115 F HN 0.553 nan 8.300 nan 0.000 0.441 116 L N 2.698 124.056 121.223 0.224 0.000 2.416 116 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 116 L C 0.739 177.718 176.870 0.181 0.000 1.161 116 L CA 0.176 55.089 54.840 0.121 0.000 0.845 116 L CB 1.617 43.707 42.059 0.052 0.000 1.119 116 L HN 0.800 nan 8.230 nan 0.000 0.464 117 V N 0.883 120.843 119.914 0.076 0.000 3.635 117 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 117 V C 0.151 176.262 176.094 0.029 0.000 1.316 117 V CA 0.126 62.480 62.300 0.089 0.000 1.060 117 V CB -0.277 31.572 31.823 0.043 0.000 0.820 117 V HN 0.845 nan 8.190 nan 0.000 0.447 118 Q N 1.603 121.399 119.800 -0.007 0.000 2.320 118 Q HA 0.524 4.864 4.340 -0.000 0.000 0.272 118 Q C -1.138 174.790 176.000 -0.120 0.000 1.023 118 Q CA -0.743 55.024 55.803 -0.061 0.000 0.855 118 Q CB 2.582 31.275 28.738 -0.076 0.000 1.367 118 Q HN 0.691 nan 8.270 nan 0.000 0.406 119 R N 2.159 122.546 120.500 -0.188 0.000 2.854 119 R HA 0.753 5.093 4.340 -0.000 0.000 0.271 119 R C -2.691 173.377 176.300 -0.387 0.000 0.996 119 R CA -1.826 54.054 56.100 -0.366 0.000 0.961 119 R CB 1.292 31.426 30.300 -0.277 0.000 1.182 119 R HN 0.312 nan 8.270 nan 0.000 0.479 120 P HA 0.045 nan 4.420 nan 0.000 0.268 120 P C -0.801 176.377 177.300 -0.203 0.000 1.208 120 P CA -0.171 62.707 63.100 -0.371 0.000 0.777 120 P CB 0.520 31.958 31.700 -0.436 0.000 0.875 128 P HA -0.044 nan 4.420 nan 0.000 0.265 128 P C 0.522 177.796 177.300 -0.044 0.000 1.167 128 P CA 0.575 63.658 63.100 -0.028 0.000 0.760 128 P CB 0.505 32.188 31.700 -0.028 0.000 0.783 129 A N 3.090 125.900 122.820 -0.016 0.000 2.139 129 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 129 A C 1.564 179.144 177.584 -0.006 0.000 1.159 129 A CA 1.933 53.970 52.037 -0.000 0.000 0.662 129 A CB -0.787 18.230 19.000 0.028 0.000 0.796 129 A HN 0.785 nan 8.150 nan 0.000 0.463 130 N N -2.214 116.470 118.700 -0.026 0.000 2.210 130 N HA 0.033 4.773 4.740 -0.000 0.000 0.203 130 N C 0.729 176.204 175.510 -0.060 0.000 1.175 130 N CA 0.031 53.068 53.050 -0.022 0.000 0.894 130 N CB -0.012 38.472 38.487 -0.004 0.000 1.041 130 N HN 0.271 nan 8.380 nan 0.000 0.506 131 K N 0.992 121.338 120.400 -0.091 0.000 2.437 131 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 131 K C 1.031 177.504 176.600 -0.212 0.000 1.024 131 K CA -0.178 56.040 56.287 -0.116 0.000 1.148 131 K CB 0.425 32.871 32.500 -0.090 0.000 0.860 131 K HN 0.232 nan 8.250 nan 0.000 0.515 132 R N 0.515 120.828 120.500 -0.312 0.000 2.240 132 R HA 0.005 4.345 4.340 -0.000 0.000 0.203 132 R C 0.603 176.478 176.300 -0.707 0.000 1.011 132 R CA 0.430 56.128 56.100 -0.670 0.000 1.007 132 R CB 0.274 29.998 30.300 -0.961 0.000 0.911 132 R HN 0.044 nan 8.270 nan 0.000 0.468 133 S N -0.213 115.308 115.700 -0.298 0.000 2.568 133 S HA 0.651 5.121 4.470 -0.000 0.000 0.293 133 S C -0.197 174.368 174.600 -0.059 0.000 1.089 133 S CA -0.911 57.230 58.200 -0.098 0.000 0.945 133 S CB 2.343 65.597 63.200 0.091 0.000 1.077 133 S HN 0.007 nan 8.310 nan 0.000 0.485 134 V N 0.000 119.902 119.914 -0.019 0.000 2.409 134 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 134 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 134 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556