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_M 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 0.000 176.327 176.300 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 0.033 0.000 1.302 2 M N 2.516 122.154 119.600 0.064 0.000 2.472 2 M HA 0.689 5.169 4.480 -0.000 0.000 0.331 2 M C -0.515 175.849 176.300 0.106 0.000 1.170 2 M CA -1.122 54.224 55.300 0.076 0.000 1.009 2 M CB 2.324 34.977 32.600 0.087 0.000 1.672 2 M HN 0.395 nan 8.290 nan 0.000 0.453 3 V N 1.678 121.649 119.914 0.095 0.000 2.394 3 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 3 V C -0.559 175.633 176.094 0.162 0.000 1.031 3 V CA -0.690 61.682 62.300 0.120 0.000 0.881 3 V CB 1.358 33.223 31.823 0.069 0.000 0.982 3 V HN 0.810 nan 8.190 nan 0.000 0.451 4 W N 4.471 125.781 121.300 0.016 0.000 2.446 4 W HA 0.153 4.813 4.660 -0.000 0.000 0.316 4 W C 0.496 177.021 176.519 0.011 0.000 1.376 4 W CA 0.010 57.367 57.345 0.020 0.000 1.300 4 W CB 1.155 30.635 29.460 0.033 0.000 1.351 4 W HN 0.623 nan 8.180 nan 0.000 0.530 5 T N 8.043 122.377 114.554 -0.368 0.000 2.870 5 T HA 0.104 4.454 4.350 -0.000 0.000 0.300 5 T C -0.965 173.635 174.700 -0.167 0.000 0.989 5 T CA -1.231 60.734 62.100 -0.224 0.000 1.139 5 T CB 1.301 70.023 68.868 -0.243 0.000 0.920 5 T HN 0.396 nan 8.240 nan 0.000 0.537 6 P HA 0.150 nan 4.420 nan 0.000 0.245 6 P C -0.115 177.157 177.300 -0.047 0.000 1.206 6 P CA 0.087 63.179 63.100 -0.013 0.000 0.781 6 P CB 0.222 31.931 31.700 0.015 0.000 0.994 7 V N 1.433 121.304 119.914 -0.071 0.000 2.630 7 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 7 V C -0.021 176.022 176.094 -0.086 0.000 1.046 7 V CA -0.885 61.376 62.300 -0.064 0.000 0.934 7 V CB 1.283 33.074 31.823 -0.053 0.000 1.003 7 V HN -0.012 nan 8.190 nan 0.000 0.451 8 N N 2.242 120.904 118.700 -0.063 0.000 2.415 8 N HA 0.237 4.977 4.740 -0.000 0.000 0.246 8 N C -0.259 175.215 175.510 -0.061 0.000 1.078 8 N CA -0.067 52.953 53.050 -0.050 0.000 0.942 8 N CB -0.009 38.471 38.487 -0.012 0.000 1.140 8 N HN 0.761 nan 8.380 nan 0.000 0.501 9 N N 1.274 119.921 118.700 -0.090 0.000 2.553 9 N HA 0.033 4.773 4.740 -0.000 0.000 0.298 9 N C -0.723 174.727 175.510 -0.099 0.000 1.596 9 N CA -0.373 52.611 53.050 -0.109 0.000 0.910 9 N CB 0.262 38.649 38.487 -0.167 0.000 1.336 9 N HN 0.265 nan 8.380 nan 0.000 0.497 10 K N 0.934 121.263 120.400 -0.117 0.000 2.355 10 K HA 0.144 4.464 4.320 -0.000 0.000 0.270 10 K C 0.168 176.642 176.600 -0.210 0.000 1.003 10 K CA 0.329 56.463 56.287 -0.255 0.000 0.957 10 K CB 0.905 33.168 32.500 -0.395 0.000 0.939 10 K HN 0.254 nan 8.250 nan 0.000 0.482 11 M N 1.591 120.994 119.600 -0.329 0.000 2.761 11 M HA 0.388 4.868 4.480 -0.000 0.000 0.305 11 M C -0.225 175.803 176.300 -0.453 0.000 1.235 11 M CA -0.528 54.643 55.300 -0.214 0.000 0.850 11 M CB 0.972 33.565 32.600 -0.011 0.000 1.744 11 M HN 0.437 nan 8.290 nan 0.000 0.480 12 F N 0.071 120.131 119.950 0.183 0.000 2.677 12 F HA 0.242 4.769 4.527 -0.000 0.000 0.388 12 F C 0.558 176.405 175.800 0.078 0.000 1.400 12 F CA -0.249 57.836 58.000 0.142 0.000 1.162 12 F CB 0.527 39.624 39.000 0.162 0.000 1.135 12 F HN 0.514 nan 8.300 nan 0.000 0.516 13 E N -0.784 119.515 120.200 0.165 0.000 3.295 13 E HA -0.229 4.121 4.350 -0.000 0.000 0.276 13 E C 0.012 176.666 176.600 0.090 0.000 1.444 13 E CA 1.146 57.593 56.400 0.078 0.000 1.960 13 E CB -1.122 28.565 29.700 -0.023 0.000 1.995 13 E HN 0.197 nan 8.360 nan 0.000 0.507 14 T N 1.090 115.611 114.554 -0.055 0.000 2.866 14 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 14 T C 0.976 175.596 174.700 -0.133 0.000 1.005 14 T CA 1.250 63.195 62.100 -0.258 0.000 1.162 14 T CB -0.540 67.992 68.868 -0.561 0.000 0.968 14 T HN 0.452 nan 8.240 nan 0.000 0.530 15 F N -0.068 119.961 119.950 0.132 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 1.953 177.852 175.800 0.165 0.000 0.588 15 F CA 0.415 58.478 58.000 0.105 0.000 1.461 15 F CB -2.205 36.798 39.000 0.005 0.000 1.995 15 F HN 0.646 nan 8.300 nan 0.000 0.282 16 S N -1.038 114.892 115.700 0.383 0.000 2.547 16 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 16 S C 0.801 175.520 174.600 0.198 0.000 0.980 16 S CA 0.990 59.370 58.200 0.301 0.000 0.941 16 S CB -0.364 63.020 63.200 0.306 0.000 0.763 16 S HN 0.545 nan 8.310 nan 0.000 0.532 17 Y N 1.303 121.722 120.300 0.197 0.000 2.457 17 Y HA 0.467 5.016 4.550 -0.000 0.000 0.263 17 Y C 0.800 176.793 175.900 0.156 0.000 1.164 17 Y CA -0.580 57.633 58.100 0.187 0.000 1.274 17 Y CB -0.053 38.495 38.460 0.147 0.000 1.097 17 Y HN 0.196 nan 8.280 nan 0.000 0.523 18 L N 1.241 122.613 121.223 0.247 0.000 2.400 18 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 18 L C -1.922 175.002 176.870 0.091 0.000 1.061 18 L CA -2.273 52.651 54.840 0.140 0.000 0.799 18 L CB 0.443 42.551 42.059 0.081 0.000 1.240 18 L HN -0.124 nan 8.230 nan 0.000 0.461 19 P HA 0.107 nan 4.420 nan 0.000 0.268 19 P C -2.528 174.784 177.300 0.020 0.000 1.208 19 P CA -0.893 62.224 63.100 0.028 0.000 0.777 19 P CB -0.658 31.046 31.700 0.006 0.000 0.875 20 P HA 0.062 nan 4.420 nan 0.000 0.266 20 P C -0.135 177.163 177.300 -0.003 0.000 1.195 20 P CA 0.293 63.411 63.100 0.029 0.000 0.768 20 P CB 0.245 31.962 31.700 0.029 0.000 0.838 21 L N 2.439 123.658 121.223 -0.007 0.000 2.410 21 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 21 L C 1.478 178.333 176.870 -0.026 0.000 1.144 21 L CA -0.257 54.549 54.840 -0.055 0.000 0.863 21 L CB -0.068 41.934 42.059 -0.095 0.000 1.140 21 L HN 0.491 nan 8.230 nan 0.000 0.463 22 T N -1.802 112.726 114.554 -0.043 0.000 2.726 22 T HA 0.032 4.382 4.350 -0.000 0.000 0.294 22 T C 0.829 175.520 174.700 -0.015 0.000 1.013 22 T CA -0.729 61.356 62.100 -0.026 0.000 0.996 22 T CB 1.054 69.903 68.868 -0.032 0.000 1.016 22 T HN 0.491 nan 8.240 nan 0.000 0.529 23 D N -0.193 120.204 120.400 -0.005 0.000 2.144 23 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 23 D C 1.902 178.204 176.300 0.004 0.000 0.984 23 D CA 1.275 55.279 54.000 0.007 0.000 0.834 23 D CB -0.255 40.548 40.800 0.006 0.000 0.955 23 D HN 0.867 nan 8.370 nan 0.000 0.465 24 E N 0.432 120.626 120.200 -0.010 0.000 2.110 24 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 24 E C 1.919 178.500 176.600 -0.031 0.000 0.988 24 E CA 0.892 57.282 56.400 -0.016 0.000 0.804 24 E CB 0.149 29.836 29.700 -0.021 0.000 0.745 24 E HN 0.296 nan 8.360 nan 0.000 0.458 25 Q N 0.022 119.788 119.800 -0.057 0.000 2.083 25 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 25 Q C 2.298 178.233 176.000 -0.108 0.000 0.969 25 Q CA 1.235 56.972 55.803 -0.110 0.000 0.838 25 Q CB 0.009 28.651 28.738 -0.160 0.000 0.900 25 Q HN 0.372 nan 8.270 nan 0.000 0.436 26 I N 0.618 121.164 120.570 -0.040 0.000 2.208 26 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 26 I C 2.357 178.534 176.117 0.099 0.000 1.097 26 I CA 1.092 62.432 61.300 0.067 0.000 1.363 26 I CB -0.347 37.745 38.000 0.152 0.000 1.051 26 I HN 0.167 nan 8.210 nan 0.000 0.413 27 A N 0.514 123.369 122.820 0.058 0.000 1.972 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 27 A C 2.503 180.125 177.584 0.064 0.000 1.169 27 A CA 1.728 53.803 52.037 0.063 0.000 0.635 27 A CB -0.713 18.310 19.000 0.038 0.000 0.810 27 A HN 0.439 nan 8.150 nan 0.000 0.446 28 A N -1.187 121.650 122.820 0.029 0.000 1.929 28 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 28 A C 2.097 179.723 177.584 0.071 0.000 1.176 28 A CA 1.449 53.501 52.037 0.025 0.000 0.628 28 A CB -0.380 18.601 19.000 -0.033 0.000 0.816 28 A HN 0.458 nan 8.150 nan 0.000 0.444 29 Q N -0.105 119.733 119.800 0.064 0.000 2.084 29 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 29 Q C 2.323 178.510 176.000 0.312 0.000 0.978 29 Q CA 1.614 57.526 55.803 0.181 0.000 0.844 29 Q CB -0.881 27.938 28.738 0.135 0.000 0.898 29 Q HN 0.481 nan 8.270 nan 0.000 0.426 30 V N 1.988 122.051 119.914 0.248 0.000 2.295 30 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 30 V C 1.803 177.997 176.094 0.166 0.000 1.049 30 V CA 1.978 64.403 62.300 0.209 0.000 1.024 30 V CB -0.596 31.320 31.823 0.154 0.000 0.648 30 V HN 0.260 nan 8.190 nan 0.000 0.447 31 D N -0.951 119.533 120.400 0.139 0.000 2.133 31 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 31 D C 1.948 178.320 176.300 0.118 0.000 0.997 31 D CA 1.625 55.686 54.000 0.103 0.000 0.840 31 D CB -0.320 40.530 40.800 0.084 0.000 0.947 31 D HN 0.544 nan 8.370 nan 0.000 0.452 32 Y N 1.432 121.759 120.300 0.045 0.000 2.128 32 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 32 Y C 2.324 178.229 175.900 0.009 0.000 1.154 32 Y CA 1.135 59.258 58.100 0.038 0.000 1.149 32 Y CB -0.535 37.999 38.460 0.124 0.000 0.976 32 Y HN -0.083 nan 8.280 nan 0.000 0.505 33 I N -1.332 119.335 120.570 0.161 0.000 2.127 33 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 33 I C 2.292 178.359 176.117 -0.082 0.000 1.075 33 I CA 1.561 62.947 61.300 0.143 0.000 1.334 33 I CB -0.657 37.497 38.000 0.256 0.000 1.040 33 I HN 0.056 nan 8.210 nan 0.000 0.405 34 V N 0.816 120.705 119.914 -0.041 0.000 2.358 34 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 34 V C 2.626 178.620 176.094 -0.167 0.000 1.047 34 V CA 1.928 64.187 62.300 -0.068 0.000 1.035 34 V CB -0.889 30.927 31.823 -0.010 0.000 0.658 34 V HN 0.512 nan 8.190 nan 0.000 0.452 35 A N -0.121 122.574 122.820 -0.208 0.000 2.019 35 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 35 A C 1.917 179.253 177.584 -0.412 0.000 1.164 35 A CA 1.681 53.572 52.037 -0.243 0.000 0.644 35 A CB -0.449 18.439 19.000 -0.186 0.000 0.805 35 A HN 0.615 nan 8.150 nan 0.000 0.449 36 N N -1.119 117.157 118.700 -0.707 0.000 2.280 36 N HA 0.117 4.857 4.740 -0.000 0.000 0.192 36 N C 1.053 176.033 175.510 -0.884 0.000 1.109 36 N CA 0.869 53.276 53.050 -1.071 0.000 0.855 36 N CB 0.487 37.638 38.487 -2.227 0.000 0.974 36 N HN 0.579 nan 8.380 nan 0.000 0.482 37 G N 0.675 109.182 108.800 -0.488 0.000 2.153 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.252 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.252 37 G C -0.178 174.702 174.900 -0.033 0.000 0.994 37 G CA -0.128 44.847 45.100 -0.209 0.000 0.698 37 G HN 0.201 nan 8.290 nan 0.000 0.521 38 W N -0.406 120.889 121.300 -0.008 0.000 2.183 38 W HA 0.661 5.321 4.660 0.000 0.000 0.348 38 W C 0.809 177.349 176.519 0.036 0.000 1.257 38 W CA -1.530 55.828 57.345 0.020 0.000 1.324 38 W CB 0.160 29.615 29.460 -0.009 0.000 1.144 38 W HN 0.051 nan 8.180 nan 0.000 0.622 39 I N 4.486 125.246 120.570 0.317 0.000 2.297 39 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 39 I C -1.879 174.289 176.117 0.085 0.000 1.033 39 I CA -1.897 59.511 61.300 0.179 0.000 1.253 39 I CB 0.659 38.779 38.000 0.200 0.000 1.396 39 I HN -0.173 nan 8.210 nan 0.000 0.476 40 P HA 0.182 nan 4.420 nan 0.000 0.278 40 P C -0.808 176.474 177.300 -0.030 0.000 1.238 40 P CA -0.411 62.685 63.100 -0.006 0.000 0.794 40 P CB 1.328 33.049 31.700 0.034 0.000 0.955 41 C N 3.386 122.648 119.300 -0.063 0.000 3.170 41 C HA 0.644 5.104 4.460 -0.000 0.000 0.319 41 C C -1.363 173.647 174.990 0.032 0.000 1.260 41 C CA -0.535 58.497 59.018 0.024 0.000 1.374 41 C CB 0.628 28.438 27.740 0.117 0.000 1.739 41 C HN 0.466 nan 8.230 nan 0.000 0.479 42 L N 3.504 124.825 121.223 0.162 0.000 2.334 42 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 42 L C -0.268 176.791 176.870 0.314 0.000 1.014 42 L CA -0.068 54.882 54.840 0.185 0.000 0.815 42 L CB 1.685 43.847 42.059 0.172 0.000 1.268 42 L HN 0.665 nan 8.230 nan 0.000 0.428 43 E N 2.621 122.997 120.200 0.295 0.000 2.317 43 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 43 E C -1.559 175.359 176.600 0.530 0.000 0.885 43 E CA -0.668 55.964 56.400 0.388 0.000 0.760 43 E CB 2.838 32.723 29.700 0.308 0.000 1.227 43 E HN 0.378 nan 8.360 nan 0.000 0.434 44 F N -0.551 119.541 119.950 0.238 0.000 2.613 44 F HA 0.888 5.415 4.527 0.000 0.000 0.310 44 F C -1.354 174.250 175.800 -0.327 0.000 1.085 44 F CA -1.159 56.832 58.000 -0.014 0.000 0.945 44 F CB 1.446 40.360 39.000 -0.143 0.000 1.298 44 F HN 0.436 nan 8.300 nan 0.000 0.455 45 A N 1.012 123.459 122.820 -0.622 0.000 2.374 45 A HA 0.586 4.906 4.320 -0.000 0.000 0.305 45 A C 0.122 177.515 177.584 -0.318 0.000 1.053 45 A CA -0.112 51.447 52.037 -0.798 0.000 0.726 45 A CB 1.226 19.223 19.000 -1.673 0.000 1.229 45 A HN 1.148 nan 8.150 nan 0.000 0.431 46 T N -1.389 113.047 114.554 -0.197 0.000 3.069 46 T HA 0.252 4.602 4.350 -0.000 0.000 0.252 46 T C 0.197 174.884 174.700 -0.021 0.000 1.053 46 T CA 0.820 62.890 62.100 -0.051 0.000 0.964 46 T CB -0.040 68.840 68.868 0.019 0.000 1.005 46 T HN 0.473 nan 8.240 nan 0.000 0.532 47 D N 0.406 120.778 120.400 -0.047 0.000 3.443 47 D HA 0.276 4.916 4.640 -0.000 0.000 0.199 47 D C -0.507 175.827 176.300 0.056 0.000 1.137 47 D CA -0.571 53.441 54.000 0.020 0.000 1.258 47 D CB -0.097 40.718 40.800 0.026 0.000 1.001 47 D HN 0.231 nan 8.370 nan 0.000 0.320 48 H N -0.465 118.570 119.070 -0.057 0.000 2.975 48 H HA 0.375 4.931 4.556 0.000 0.000 0.303 48 H C 1.102 176.307 175.328 -0.205 0.000 1.023 48 H CA 0.325 56.334 56.048 -0.066 0.000 1.473 48 H CB 0.943 30.633 29.762 -0.119 0.000 1.498 48 H HN 0.353 nan 8.280 nan 0.000 0.549 49 G N 4.322 112.632 108.800 -0.818 0.000 3.026 49 G HA2 0.061 4.021 3.960 -0.000 0.000 0.208 49 G HA3 0.061 4.021 3.960 -0.000 0.000 0.208 49 G C -0.536 173.772 174.900 -0.986 0.000 1.169 49 G CA -0.048 44.284 45.100 -1.281 0.000 0.788 49 G HN 0.348 nan 8.290 nan 0.000 0.533 50 F N -1.592 118.218 119.950 -0.235 0.000 2.593 50 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 50 F C 0.172 176.189 175.800 0.362 0.000 1.060 50 F CA -1.443 56.542 58.000 -0.026 0.000 0.940 50 F CB 1.388 40.276 39.000 -0.187 0.000 1.268 50 F HN -0.282 nan 8.300 nan 0.000 0.475 51 V N 2.404 122.577 119.914 0.432 0.000 2.763 51 V HA 0.142 4.262 4.120 -0.000 0.000 0.306 51 V C -0.690 175.702 176.094 0.495 0.000 1.059 51 V CA 0.387 62.881 62.300 0.324 0.000 1.138 51 V CB 0.248 32.090 31.823 0.032 0.000 0.940 51 V HN 0.720 nan 8.190 nan 0.000 0.489 52 Y N 3.154 123.606 120.300 0.253 0.000 2.744 52 Y HA 0.778 5.328 4.550 -0.000 0.000 0.330 52 Y C -0.704 175.314 175.900 0.197 0.000 1.263 52 Y CA -2.014 56.200 58.100 0.190 0.000 1.065 52 Y CB 1.475 39.969 38.460 0.057 0.000 1.306 52 Y HN 0.356 nan 8.280 nan 0.000 0.459 53 R N 1.132 121.737 120.500 0.175 0.000 2.467 53 R HA 0.253 4.593 4.340 -0.000 0.000 0.299 53 R C -0.146 176.211 176.300 0.095 0.000 1.120 53 R CA -0.405 55.743 56.100 0.081 0.000 0.940 53 R CB 1.727 32.088 30.300 0.101 0.000 1.161 53 R HN 0.983 nan 8.270 nan 0.000 0.506 54 E N 0.898 121.107 120.200 0.014 0.000 2.175 54 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 54 E C 0.487 176.957 176.600 -0.218 0.000 0.934 54 E CA 0.593 56.916 56.400 -0.129 0.000 0.870 54 E CB 0.379 29.911 29.700 -0.280 0.000 0.838 54 E HN 0.653 nan 8.360 nan 0.000 0.474 55 H N -1.406 117.751 119.070 0.144 0.000 2.595 55 H HA 0.295 4.851 4.556 -0.000 0.000 0.265 55 H C 0.244 175.580 175.328 0.012 0.000 0.953 55 H CA 0.620 56.722 56.048 0.089 0.000 1.197 55 H CB 0.579 30.411 29.762 0.118 0.000 1.438 55 H HN 0.030 nan 8.280 nan 0.000 0.531 56 H N -0.975 117.999 119.070 -0.159 0.000 3.003 56 H HA 0.190 4.746 4.556 -0.000 0.000 0.327 56 H C -0.485 174.702 175.328 -0.236 0.000 1.353 56 H CA -0.507 55.298 56.048 -0.404 0.000 1.142 56 H CB 1.565 30.733 29.762 -0.992 0.000 1.864 56 H HN 0.074 nan 8.280 nan 0.000 0.529 57 N N 0.394 118.784 118.700 -0.518 0.000 2.143 57 N HA -0.002 4.738 4.740 -0.000 0.000 0.222 57 N C -0.076 175.314 175.510 -0.201 0.000 1.264 57 N CA 0.188 53.079 53.050 -0.265 0.000 0.897 57 N CB 1.062 39.403 38.487 -0.244 0.000 1.092 57 N HN 0.515 nan 8.380 nan 0.000 0.516 58 S N 1.439 117.030 115.700 -0.181 0.000 2.589 58 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 58 S C -2.631 171.948 174.600 -0.035 0.000 1.342 58 S CA -0.910 57.254 58.200 -0.061 0.000 1.005 58 S CB 0.367 63.598 63.200 0.052 0.000 0.909 58 S HN -0.067 nan 8.310 nan 0.000 0.555 59 P HA 0.227 nan 4.420 nan 0.000 0.261 59 P C 1.036 178.330 177.300 -0.009 0.000 1.183 59 P CA 1.453 64.540 63.100 -0.021 0.000 0.761 59 P CB -0.104 31.599 31.700 0.006 0.000 0.785 60 G N 1.838 110.611 108.800 -0.044 0.000 2.179 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 60 G C -0.194 174.679 174.900 -0.045 0.000 0.977 60 G CA -0.182 44.935 45.100 0.029 0.000 0.641 60 G HN 0.576 nan 8.290 nan 0.000 0.533 61 Y N 0.741 120.855 120.300 -0.309 0.000 2.326 61 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 61 Y C -0.299 175.216 175.900 -0.641 0.000 1.023 61 Y CA -1.060 56.878 58.100 -0.269 0.000 1.143 61 Y CB 0.667 39.070 38.460 -0.095 0.000 1.183 61 Y HN 0.162 nan 8.280 nan 0.000 0.485 62 Y N 3.382 123.292 120.300 -0.650 0.000 2.513 62 Y HA 0.290 4.840 4.550 0.000 0.000 0.340 62 Y C -0.490 175.014 175.900 -0.660 0.000 1.055 62 Y CA -1.417 56.417 58.100 -0.443 0.000 1.020 62 Y CB 1.454 39.774 38.460 -0.235 0.000 1.301 62 Y HN 0.531 nan 8.280 nan 0.000 0.453 63 D N 0.536 120.713 120.400 -0.371 0.000 2.312 63 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 63 D C 0.955 177.030 176.300 -0.375 0.000 1.086 63 D CA 0.915 54.629 54.000 -0.477 0.000 0.948 63 D CB 1.642 41.964 40.800 -0.796 0.000 1.162 63 D HN 0.905 nan 8.370 nan 0.000 0.446 64 G N 0.850 109.601 108.800 -0.082 0.000 2.157 64 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.248 64 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.248 64 G C 1.123 176.136 174.900 0.187 0.000 0.979 64 G CA 0.321 45.579 45.100 0.264 0.000 0.650 64 G HN 0.497 nan 8.290 nan 0.000 0.529 65 R N -1.191 119.292 120.500 -0.029 0.000 2.090 65 R HA 0.114 4.454 4.340 -0.000 0.000 0.228 65 R C 0.543 176.728 176.300 -0.191 0.000 1.110 65 R CA 0.846 56.829 56.100 -0.195 0.000 0.973 65 R CB -0.035 30.050 30.300 -0.359 0.000 0.869 65 R HN 0.425 nan 8.270 nan 0.000 0.440 66 Y N -0.426 119.909 120.300 0.059 0.000 2.319 66 Y HA 0.034 4.584 4.550 -0.000 0.000 0.328 66 Y C 0.225 176.316 175.900 0.319 0.000 1.133 66 Y CA -0.559 57.600 58.100 0.097 0.000 1.265 66 Y CB 0.437 38.935 38.460 0.063 0.000 1.218 66 Y HN -0.051 nan 8.280 nan 0.000 0.508 67 W N 0.549 121.913 121.300 0.107 0.000 2.703 67 W HA 0.455 5.115 4.660 -0.000 0.000 0.359 67 W C -0.344 176.099 176.519 -0.127 0.000 1.168 67 W CA -1.558 55.764 57.345 -0.040 0.000 1.177 67 W CB 0.651 30.073 29.460 -0.063 0.000 1.434 67 W HN 0.199 nan 8.180 nan 0.000 0.618 68 T N 2.602 117.037 114.554 -0.198 0.000 2.832 68 T HA 0.241 4.591 4.350 -0.000 0.000 0.296 68 T C 0.167 174.712 174.700 -0.259 0.000 0.968 68 T CA -0.426 61.422 62.100 -0.420 0.000 1.107 68 T CB 0.328 68.600 68.868 -0.992 0.000 0.916 68 T HN 0.265 nan 8.240 nan 0.000 0.517 69 M N 4.563 124.160 119.600 -0.006 0.000 2.200 69 M HA 0.205 4.685 4.480 -0.000 0.000 0.355 69 M C -0.449 176.070 176.300 0.365 0.000 1.283 69 M CA -0.532 54.879 55.300 0.184 0.000 1.124 69 M CB 0.532 33.213 32.600 0.135 0.000 1.625 69 M HN 0.731 nan 8.290 nan 0.000 0.463 70 W N 8.905 130.392 121.300 0.312 0.000 2.416 70 W HA 0.214 4.874 4.660 -0.000 0.000 0.318 70 W C -0.236 176.395 176.519 0.187 0.000 1.150 70 W CA -0.132 57.410 57.345 0.328 0.000 1.392 70 W CB 0.392 30.015 29.460 0.273 0.000 1.311 70 W HN 0.937 nan 8.180 nan 0.000 0.436 71 K N 1.739 121.933 120.400 -0.344 0.000 1.979 71 K HA -0.301 4.019 4.320 -0.000 0.000 0.143 71 K C -0.437 176.124 176.600 -0.066 0.000 1.185 71 K CA 1.460 57.559 56.287 -0.313 0.000 0.336 71 K CB -1.404 30.815 32.500 -0.469 0.000 0.680 71 K HN 0.526 nan 8.250 nan 0.000 0.783 72 L N 0.997 122.208 121.223 -0.021 0.000 2.327 72 L HA 0.485 4.825 4.340 -0.000 0.000 0.258 72 L C -2.444 174.412 176.870 -0.024 0.000 1.024 72 L CA -2.248 52.610 54.840 0.030 0.000 0.825 72 L CB 1.916 44.026 42.059 0.084 0.000 1.386 72 L HN 0.335 nan 8.230 nan 0.000 0.417 73 P HA 0.103 nan 4.420 nan 0.000 0.267 73 P C -0.686 176.301 177.300 -0.522 0.000 1.200 73 P CA 0.195 63.092 63.100 -0.339 0.000 0.772 73 P CB 0.327 31.663 31.700 -0.607 0.000 0.855 74 M N 2.590 122.020 119.600 -0.284 0.000 3.422 74 M HA 0.213 4.693 4.480 -0.000 0.000 0.248 74 M C -0.453 175.790 176.300 -0.094 0.000 1.433 74 M CA -0.218 55.011 55.300 -0.119 0.000 1.592 74 M CB -0.879 31.719 32.600 -0.003 0.000 1.078 74 M HN 0.165 nan 8.290 nan 0.000 0.578 75 F N 1.090 121.098 119.950 0.096 0.000 2.607 75 F HA 0.240 4.767 4.527 -0.000 0.000 0.374 75 F C 1.648 177.489 175.800 0.068 0.000 1.104 75 F CA 1.264 59.314 58.000 0.084 0.000 1.296 75 F CB -0.044 38.995 39.000 0.064 0.000 1.085 75 F HN 0.804 nan 8.300 nan 0.000 0.584 76 G N 0.965 109.915 108.800 0.251 0.000 2.184 76 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 76 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 76 G C 0.279 175.242 174.900 0.105 0.000 0.975 76 G CA -0.090 45.102 45.100 0.153 0.000 0.642 76 G HN 0.983 nan 8.290 nan 0.000 0.536 77 C N 0.974 120.334 119.300 0.100 0.000 2.576 77 C HA 0.738 5.198 4.460 -0.000 0.000 0.401 77 C C 1.552 176.577 174.990 0.057 0.000 1.314 77 C CA -0.073 58.989 59.018 0.072 0.000 1.855 77 C CB -0.135 27.644 27.740 0.066 0.000 2.537 77 C HN 0.479 nan 8.230 nan 0.000 0.578 78 R N 2.277 122.803 120.500 0.044 0.000 2.596 78 R HA 0.223 4.563 4.340 -0.000 0.000 0.369 78 R C -0.645 175.671 176.300 0.026 0.000 1.042 78 R CA -0.175 55.942 56.100 0.027 0.000 1.120 78 R CB 0.125 30.436 30.300 0.018 0.000 1.353 78 R HN 0.694 nan 8.270 nan 0.000 0.564 79 D N 1.101 121.522 120.400 0.036 0.000 2.460 79 D HA 0.160 4.800 4.640 -0.000 0.000 0.232 79 D C -1.630 174.695 176.300 0.041 0.000 1.079 79 D CA -2.423 51.598 54.000 0.035 0.000 0.864 79 D CB 1.719 42.541 40.800 0.036 0.000 1.048 79 D HN -0.114 nan 8.370 nan 0.000 0.523 80 P HA -0.192 nan 4.420 nan 0.000 0.216 80 P C 1.737 179.066 177.300 0.048 0.000 1.150 80 P CA 0.977 64.107 63.100 0.049 0.000 0.843 80 P CB 0.238 31.965 31.700 0.046 0.000 0.787 81 M N -0.548 119.076 119.600 0.040 0.000 2.108 81 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 81 M C 2.348 178.673 176.300 0.042 0.000 1.066 81 M CA 1.646 56.968 55.300 0.037 0.000 1.107 81 M CB -1.837 30.781 32.600 0.030 0.000 1.356 81 M HN 0.071 nan 8.290 nan 0.000 0.406 82 Q N -0.289 119.538 119.800 0.046 0.000 2.061 82 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 82 Q C 2.154 178.191 176.000 0.062 0.000 0.984 82 Q CA 1.786 57.621 55.803 0.054 0.000 0.846 82 Q CB -0.043 28.728 28.738 0.056 0.000 0.902 82 Q HN 0.354 nan 8.270 nan 0.000 0.421 83 V N 0.846 120.796 119.914 0.060 0.000 2.261 83 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 83 V C 2.233 178.358 176.094 0.052 0.000 1.047 83 V CA 1.696 64.033 62.300 0.062 0.000 1.015 83 V CB -0.617 31.245 31.823 0.065 0.000 0.642 83 V HN 0.378 nan 8.190 nan 0.000 0.446 84 L N -0.629 120.624 121.223 0.049 0.000 2.079 84 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 84 L C 2.805 179.689 176.870 0.023 0.000 1.081 84 L CA 1.690 56.552 54.840 0.037 0.000 0.752 84 L CB -0.571 41.511 42.059 0.039 0.000 0.896 84 L HN 0.237 nan 8.230 nan 0.000 0.433 85 R N -0.559 119.960 120.500 0.032 0.000 2.115 85 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 85 R C 2.184 178.506 176.300 0.036 0.000 1.111 85 R CA 0.836 56.955 56.100 0.031 0.000 0.976 85 R CB -0.100 30.226 30.300 0.044 0.000 0.870 85 R HN 0.307 nan 8.270 nan 0.000 0.445 86 E N 0.730 120.966 120.200 0.060 0.000 2.152 86 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 86 E C 1.987 178.542 176.600 -0.075 0.000 0.983 86 E CA 0.822 57.279 56.400 0.094 0.000 0.818 86 E CB -0.073 29.743 29.700 0.193 0.000 0.758 86 E HN 0.362 nan 8.360 nan 0.000 0.467 87 I N 0.355 120.882 120.570 -0.071 0.000 2.208 87 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 87 I C 2.346 178.358 176.117 -0.175 0.000 1.097 87 I CA 0.811 62.031 61.300 -0.134 0.000 1.363 87 I CB -0.280 37.684 38.000 -0.060 0.000 1.051 87 I HN -0.058 nan 8.210 nan 0.000 0.413 88 V N 0.894 120.743 119.914 -0.107 0.000 2.307 88 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 88 V C 2.723 178.729 176.094 -0.147 0.000 1.045 88 V CA 1.918 64.157 62.300 -0.102 0.000 1.024 88 V CB -1.006 30.787 31.823 -0.049 0.000 0.651 88 V HN 0.490 nan 8.190 nan 0.000 0.449 89 A N -0.903 121.845 122.820 -0.121 0.000 1.883 89 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 89 A C 2.448 179.782 177.584 -0.416 0.000 1.186 89 A CA 2.317 54.297 52.037 -0.096 0.000 0.624 89 A CB -1.295 17.793 19.000 0.146 0.000 0.822 89 A HN 0.608 nan 8.150 nan 0.000 0.444 90 C N -0.163 118.602 119.300 -0.893 0.000 2.436 90 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 90 C C 3.209 177.762 174.990 -0.729 0.000 1.241 90 C CA 2.355 60.431 59.018 -1.570 0.000 1.721 90 C CB -1.482 25.303 27.740 -1.592 0.000 2.043 90 C HN 0.749 nan 8.230 nan 0.000 0.472 91 T N -1.292 112.998 114.554 -0.440 0.000 2.915 91 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 91 T C 1.867 176.439 174.700 -0.214 0.000 1.071 91 T CA 1.699 63.647 62.100 -0.254 0.000 1.132 91 T CB -0.469 68.293 68.868 -0.176 0.000 0.878 91 T HN 0.716 nan 8.240 nan 0.000 0.479 92 K N 1.238 121.501 120.400 -0.229 0.000 2.103 92 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 92 K C 2.559 179.028 176.600 -0.218 0.000 1.052 92 K CA 0.920 57.102 56.287 -0.175 0.000 0.945 92 K CB -0.409 32.015 32.500 -0.127 0.000 0.722 92 K HN 0.396 nan 8.250 nan 0.000 0.443 93 A N 0.057 122.698 122.820 -0.298 0.000 2.016 93 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 93 A C 0.488 177.597 177.584 -0.792 0.000 1.162 93 A CA 0.717 52.481 52.037 -0.455 0.000 0.662 93 A CB 0.011 18.827 19.000 -0.307 0.000 0.812 93 A HN 0.269 nan 8.150 nan 0.000 0.450 94 F N -0.474 119.318 119.950 -0.263 0.000 2.584 94 F HA 0.300 4.827 4.527 -0.000 0.000 0.328 94 F C -1.792 173.889 175.800 -0.198 0.000 1.407 94 F CA -1.590 56.269 58.000 -0.235 0.000 1.145 94 F CB 1.680 40.455 39.000 -0.375 0.000 1.440 94 F HN 0.069 nan 8.300 nan 0.000 0.580 95 P HA -0.103 nan 4.420 nan 0.000 0.233 95 P C 0.567 177.825 177.300 -0.069 0.000 1.167 95 P CA 1.261 64.315 63.100 -0.077 0.000 0.770 95 P CB 0.524 32.172 31.700 -0.086 0.000 0.837 96 D N -0.694 119.683 120.400 -0.038 0.000 2.395 96 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 96 D C 0.475 176.701 176.300 -0.124 0.000 1.110 96 D CA -0.068 53.886 54.000 -0.076 0.000 0.835 96 D CB 0.814 41.590 40.800 -0.040 0.000 0.965 96 D HN 0.082 nan 8.370 nan 0.000 0.505 97 A N 0.188 122.960 122.820 -0.081 0.000 2.279 97 A HA 0.424 4.744 4.320 -0.000 0.000 0.303 97 A C -0.706 176.737 177.584 -0.235 0.000 1.108 97 A CA -0.387 51.583 52.037 -0.112 0.000 0.830 97 A CB 0.343 19.361 19.000 0.029 0.000 1.106 97 A HN 0.051 nan 8.150 nan 0.000 0.493 98 Y N 0.372 120.512 120.300 -0.267 0.000 2.442 98 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 98 Y C 0.309 176.109 175.900 -0.167 0.000 1.129 98 Y CA 0.513 58.428 58.100 -0.308 0.000 1.365 98 Y CB 0.749 38.866 38.460 -0.572 0.000 1.233 98 Y HN 0.304 nan 8.280 nan 0.000 0.529 99 V N 4.877 124.880 119.914 0.149 0.000 2.709 99 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 99 V C -0.651 175.573 176.094 0.217 0.000 1.062 99 V CA -1.185 61.233 62.300 0.197 0.000 0.901 99 V CB 2.039 33.880 31.823 0.030 0.000 1.003 99 V HN 0.795 nan 8.190 nan 0.000 0.425 100 R N 3.655 124.291 120.500 0.226 0.000 2.673 100 R HA 0.821 5.161 4.340 -0.000 0.000 0.281 100 R C -1.828 174.398 176.300 -0.123 0.000 0.991 100 R CA -0.854 55.254 56.100 0.013 0.000 0.896 100 R CB 2.200 32.473 30.300 -0.045 0.000 1.201 100 R HN 0.562 nan 8.270 nan 0.000 0.457 101 L N 3.749 124.752 121.223 -0.366 0.000 2.289 101 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 101 L C -0.642 175.961 176.870 -0.445 0.000 1.049 101 L CA -0.370 54.229 54.840 -0.401 0.000 0.804 101 L CB 1.711 43.453 42.059 -0.530 0.000 1.195 101 L HN 0.658 nan 8.230 nan 0.000 0.428 102 V N 2.178 121.897 119.914 -0.325 0.000 3.102 102 V HA 1.064 5.184 4.120 -0.000 0.000 0.312 102 V C -0.566 175.275 176.094 -0.422 0.000 1.135 102 V CA -0.245 61.817 62.300 -0.396 0.000 1.022 102 V CB 1.372 32.904 31.823 -0.485 0.000 1.056 102 V HN 1.129 nan 8.190 nan 0.000 0.436 103 A N 1.491 124.011 122.820 -0.501 0.000 2.475 103 A HA 0.937 5.257 4.320 -0.000 0.000 0.301 103 A C -1.490 175.720 177.584 -0.623 0.000 1.059 103 A CA -0.452 51.336 52.037 -0.415 0.000 0.710 103 A CB 1.513 20.483 19.000 -0.050 0.000 1.288 103 A HN 0.829 nan 8.150 nan 0.000 0.408 104 F N 0.790 120.708 119.950 -0.053 0.000 2.480 104 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 104 F C 0.105 175.864 175.800 -0.069 0.000 1.091 104 F CA -0.652 57.298 58.000 -0.082 0.000 0.972 104 F CB 1.946 40.941 39.000 -0.009 0.000 1.150 104 F HN 0.546 nan 8.300 nan 0.000 0.467 105 D N 1.780 122.214 120.400 0.056 0.000 2.329 105 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 105 D C 0.613 177.004 176.300 0.151 0.000 1.088 105 D CA -0.384 53.669 54.000 0.090 0.000 0.835 105 D CB 0.736 41.479 40.800 -0.094 0.000 1.078 105 D HN 0.545 nan 8.370 nan 0.000 0.495 106 N N 3.479 122.293 118.700 0.190 0.000 2.463 106 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 106 N C 0.822 176.389 175.510 0.095 0.000 1.078 106 N CA 0.586 53.716 53.050 0.134 0.000 0.902 106 N CB 0.188 38.764 38.487 0.148 0.000 0.970 106 N HN 0.352 nan 8.380 nan 0.000 0.451 107 Q N 1.263 121.128 119.800 0.108 0.000 2.033 107 Q HA 0.074 4.414 4.340 -0.000 0.000 0.196 107 Q C 1.503 177.540 176.000 0.061 0.000 0.970 107 Q CA 1.287 57.139 55.803 0.083 0.000 0.828 107 Q CB -0.223 28.574 28.738 0.099 0.000 0.895 107 Q HN 0.460 nan 8.270 nan 0.000 0.440 108 K N 0.782 121.219 120.400 0.062 0.000 2.432 108 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 108 K C 0.206 176.822 176.600 0.027 0.000 1.038 108 K CA -0.024 56.285 56.287 0.037 0.000 0.986 108 K CB 0.097 32.612 32.500 0.026 0.000 0.782 108 K HN 0.199 nan 8.250 nan 0.000 0.485 109 Q N 0.845 120.668 119.800 0.037 0.000 2.439 109 Q HA -0.206 4.134 4.340 -0.000 0.000 0.361 109 Q C -1.585 174.430 176.000 0.025 0.000 1.408 109 Q CA 0.171 55.989 55.803 0.026 0.000 1.052 109 Q CB -0.896 27.846 28.738 0.007 0.000 1.233 109 Q HN 0.123 nan 8.270 nan 0.000 0.347 110 V N 1.233 121.178 119.914 0.052 0.000 3.147 110 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 110 V C -1.060 175.109 176.094 0.126 0.000 1.302 110 V CA -0.588 61.748 62.300 0.060 0.000 1.015 110 V CB 2.192 34.014 31.823 -0.002 0.000 1.086 110 V HN 0.501 nan 8.190 nan 0.000 0.437 111 Q N 2.781 122.682 119.800 0.169 0.000 2.289 111 Q HA 0.260 4.600 4.340 -0.000 0.000 0.273 111 Q C 0.045 175.937 176.000 -0.180 0.000 1.029 111 Q CA 0.422 56.238 55.803 0.021 0.000 0.896 111 Q CB 1.068 29.791 28.738 -0.024 0.000 1.182 111 Q HN 0.760 nan 8.270 nan 0.000 0.385 112 I N 4.320 124.678 120.570 -0.353 0.000 4.181 112 I HA 0.174 4.344 4.170 -0.000 0.000 0.331 112 I C -0.448 175.418 176.117 -0.418 0.000 1.312 112 I CA 0.111 61.116 61.300 -0.492 0.000 1.146 112 I CB 0.636 38.054 38.000 -0.969 0.000 1.074 112 I HN 0.801 nan 8.210 nan 0.000 0.402 113 M N -1.467 117.945 119.600 -0.314 0.000 2.833 113 M HA 0.778 5.258 4.480 -0.000 0.000 0.270 113 M C -0.895 175.313 176.300 -0.154 0.000 1.209 113 M CA -0.425 54.788 55.300 -0.145 0.000 0.826 113 M CB 1.557 34.185 32.600 0.047 0.000 1.657 113 M HN -0.198 nan 8.290 nan 0.000 0.492 114 G N 1.127 109.894 108.800 -0.054 0.000 2.429 114 G HA2 0.604 4.564 3.960 -0.000 0.000 0.300 114 G HA3 0.604 4.564 3.960 -0.000 0.000 0.300 114 G C -2.016 172.902 174.900 0.031 0.000 1.598 114 G CA -0.463 44.556 45.100 -0.136 0.000 0.863 114 G HN 1.804 nan 8.290 nan 0.000 0.614 115 F N -0.347 119.575 119.950 -0.047 0.000 2.725 115 F HA 0.729 5.256 4.527 -0.000 0.000 0.309 115 F C -1.349 174.484 175.800 0.055 0.000 1.132 115 F CA -1.549 56.467 58.000 0.026 0.000 0.957 115 F CB 1.111 40.221 39.000 0.185 0.000 1.286 115 F HN 0.579 nan 8.300 nan 0.000 0.440 116 L N 2.739 124.095 121.223 0.222 0.000 2.416 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 116 L C 0.718 177.689 176.870 0.167 0.000 1.161 116 L CA 0.234 55.146 54.840 0.120 0.000 0.845 116 L CB 1.584 43.680 42.059 0.062 0.000 1.119 116 L HN 0.813 nan 8.230 nan 0.000 0.464 117 V N 0.851 120.804 119.914 0.066 0.000 3.604 117 V HA 0.371 4.491 4.120 -0.000 0.000 0.277 117 V C 0.099 176.206 176.094 0.022 0.000 1.399 117 V CA 0.071 62.417 62.300 0.078 0.000 1.034 117 V CB -0.319 31.521 31.823 0.029 0.000 0.824 117 V HN 0.850 nan 8.190 nan 0.000 0.439 118 Q N 1.634 121.427 119.800 -0.012 0.000 2.352 118 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 118 Q C -1.176 174.747 176.000 -0.129 0.000 1.006 118 Q CA -0.715 55.048 55.803 -0.067 0.000 0.880 118 Q CB 2.571 31.261 28.738 -0.080 0.000 1.392 118 Q HN 0.682 nan 8.270 nan 0.000 0.401 119 R N 2.141 122.522 120.500 -0.198 0.000 2.832 119 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 119 R C -2.685 173.377 176.300 -0.397 0.000 0.996 119 R CA -1.828 54.040 56.100 -0.387 0.000 0.977 119 R CB 1.271 31.383 30.300 -0.314 0.000 1.168 119 R HN 0.309 nan 8.270 nan 0.000 0.482 120 P HA 0.047 nan 4.420 nan 0.000 0.268 120 P C -0.792 176.382 177.300 -0.209 0.000 1.208 120 P CA -0.127 62.748 63.100 -0.373 0.000 0.777 120 P CB 0.524 31.963 31.700 -0.436 0.000 0.875 128 P HA -0.030 nan 4.420 nan 0.000 0.266 128 P C 0.490 177.764 177.300 -0.044 0.000 1.180 128 P CA 0.519 63.602 63.100 -0.029 0.000 0.765 128 P CB 0.503 32.186 31.700 -0.029 0.000 0.806 129 A N 2.999 125.809 122.820 -0.016 0.000 2.139 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 129 A C 1.560 179.141 177.584 -0.004 0.000 1.159 129 A CA 1.857 53.894 52.037 -0.000 0.000 0.662 129 A CB -0.788 18.228 19.000 0.027 0.000 0.796 129 A HN 0.781 nan 8.150 nan 0.000 0.463 130 N N -2.084 116.601 118.700 -0.024 0.000 2.227 130 N HA 0.033 4.773 4.740 -0.000 0.000 0.196 130 N C 0.717 176.191 175.510 -0.059 0.000 1.142 130 N CA 0.043 53.080 53.050 -0.021 0.000 0.887 130 N CB -0.010 38.474 38.487 -0.005 0.000 1.022 130 N HN 0.275 nan 8.380 nan 0.000 0.500 131 K N 0.976 121.322 120.400 -0.091 0.000 2.469 131 K HA 0.240 4.559 4.320 -0.000 0.000 0.201 131 K C 1.038 177.510 176.600 -0.212 0.000 1.028 131 K CA -0.199 56.018 56.287 -0.117 0.000 1.170 131 K CB 0.453 32.899 32.500 -0.089 0.000 0.874 131 K HN 0.227 nan 8.250 nan 0.000 0.507 132 R N 0.488 120.802 120.500 -0.311 0.000 2.236 132 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 132 R C 0.652 176.525 176.300 -0.711 0.000 1.036 132 R CA 0.488 56.188 56.100 -0.666 0.000 1.001 132 R CB 0.246 29.980 30.300 -0.943 0.000 0.896 132 R HN 0.041 nan 8.270 nan 0.000 0.464 133 S N -0.098 115.419 115.700 -0.305 0.000 2.566 133 S HA 0.636 5.106 4.470 -0.000 0.000 0.298 133 S C -0.168 174.396 174.600 -0.061 0.000 1.083 133 S CA -0.926 57.211 58.200 -0.106 0.000 0.978 133 S CB 2.337 65.588 63.200 0.086 0.000 1.073 133 S HN 0.017 nan 8.310 nan 0.000 0.491 134 V N 0.000 119.900 119.914 -0.023 0.000 2.409 134 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 134 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 134 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556