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_T 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 0.047 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.575 122.214 119.600 0.066 0.000 2.472 2 M HA 0.666 5.146 4.480 -0.000 0.000 0.331 2 M C -0.563 175.803 176.300 0.110 0.000 1.170 2 M CA -1.119 54.229 55.300 0.080 0.000 1.009 2 M CB 2.267 34.921 32.600 0.090 0.000 1.672 2 M HN 0.389 nan 8.290 nan 0.000 0.453 3 V N 1.872 121.846 119.914 0.099 0.000 2.370 3 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 3 V C -0.489 175.706 176.094 0.170 0.000 1.029 3 V CA -0.680 61.694 62.300 0.124 0.000 0.870 3 V CB 1.365 33.231 31.823 0.073 0.000 0.984 3 V HN 0.811 nan 8.190 nan 0.000 0.451 4 W N 4.590 125.901 121.300 0.017 0.000 2.368 4 W HA 0.135 4.795 4.660 -0.000 0.000 0.316 4 W C 0.512 177.039 176.519 0.012 0.000 1.375 4 W CA 0.063 57.421 57.345 0.022 0.000 1.261 4 W CB 1.118 30.599 29.460 0.034 0.000 1.298 4 W HN 0.616 nan 8.180 nan 0.000 0.539 5 T N 8.005 122.357 114.554 -0.336 0.000 2.901 5 T HA 0.114 4.464 4.350 -0.000 0.000 0.301 5 T C -0.919 173.683 174.700 -0.163 0.000 1.012 5 T CA -1.310 60.665 62.100 -0.209 0.000 1.135 5 T CB 1.346 70.076 68.868 -0.230 0.000 0.936 5 T HN 0.402 nan 8.240 nan 0.000 0.539 6 P HA 0.135 nan 4.420 nan 0.000 0.240 6 P C -0.015 177.255 177.300 -0.049 0.000 1.190 6 P CA 0.112 63.204 63.100 -0.014 0.000 0.781 6 P CB 0.218 31.927 31.700 0.015 0.000 0.931 7 V N 0.939 120.811 119.914 -0.070 0.000 2.713 7 V HA 0.243 4.362 4.120 -0.000 0.000 0.307 7 V C 0.188 176.230 176.094 -0.086 0.000 1.052 7 V CA -0.821 61.440 62.300 -0.064 0.000 0.967 7 V CB 1.153 32.945 31.823 -0.052 0.000 1.019 7 V HN -0.094 nan 8.190 nan 0.000 0.459 8 N N 2.596 121.258 118.700 -0.064 0.000 2.415 8 N HA 0.259 4.999 4.740 -0.000 0.000 0.246 8 N C 0.015 175.487 175.510 -0.063 0.000 1.078 8 N CA 0.000 53.020 53.050 -0.050 0.000 0.942 8 N CB 0.115 38.595 38.487 -0.012 0.000 1.140 8 N HN 0.740 nan 8.380 nan 0.000 0.501 9 N N 1.538 120.183 118.700 -0.092 0.000 2.517 9 N HA 0.034 4.774 4.740 -0.000 0.000 0.285 9 N C -0.699 174.747 175.510 -0.105 0.000 1.528 9 N CA -0.305 52.676 53.050 -0.114 0.000 0.892 9 N CB 0.248 38.631 38.487 -0.173 0.000 1.356 9 N HN 0.258 nan 8.380 nan 0.000 0.495 10 K N 0.958 121.283 120.400 -0.125 0.000 2.414 10 K HA 0.103 4.422 4.320 -0.000 0.000 0.272 10 K C 0.183 176.653 176.600 -0.217 0.000 0.993 10 K CA 0.411 56.542 56.287 -0.259 0.000 0.964 10 K CB 0.809 33.072 32.500 -0.394 0.000 0.925 10 K HN 0.240 nan 8.250 nan 0.000 0.487 11 M N 1.642 121.041 119.600 -0.335 0.000 2.761 11 M HA 0.387 4.867 4.480 -0.000 0.000 0.305 11 M C -0.197 175.823 176.300 -0.466 0.000 1.235 11 M CA -0.545 54.621 55.300 -0.223 0.000 0.850 11 M CB 0.932 33.509 32.600 -0.037 0.000 1.744 11 M HN 0.429 nan 8.290 nan 0.000 0.480 12 F N 0.107 120.160 119.950 0.171 0.000 2.677 12 F HA 0.250 4.777 4.527 -0.000 0.000 0.388 12 F C 0.545 176.392 175.800 0.077 0.000 1.400 12 F CA -0.228 57.854 58.000 0.136 0.000 1.162 12 F CB 0.522 39.614 39.000 0.152 0.000 1.135 12 F HN 0.511 nan 8.300 nan 0.000 0.516 13 E N -0.815 119.486 120.200 0.168 0.000 3.295 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.276 13 E C -0.005 176.652 176.600 0.095 0.000 1.444 13 E CA 1.112 57.562 56.400 0.083 0.000 1.960 13 E CB -1.119 28.571 29.700 -0.016 0.000 1.995 13 E HN 0.186 nan 8.360 nan 0.000 0.507 14 T N 1.144 115.671 114.554 -0.045 0.000 2.831 14 T HA 0.236 4.586 4.350 -0.000 0.000 0.291 14 T C 0.937 175.562 174.700 -0.125 0.000 0.981 14 T CA 1.279 63.231 62.100 -0.246 0.000 1.174 14 T CB -0.591 67.952 68.868 -0.543 0.000 0.929 14 T HN 0.446 nan 8.240 nan 0.000 0.532 15 F N 0.051 120.089 119.950 0.146 0.000 2.411 15 F HA -0.311 4.215 4.527 -0.000 0.000 0.393 15 F C 1.946 177.848 175.800 0.170 0.000 0.576 15 F CA 0.388 58.458 58.000 0.117 0.000 1.609 15 F CB -2.147 36.865 39.000 0.019 0.000 2.186 15 F HN 0.648 nan 8.300 nan 0.000 0.274 16 S N -1.030 114.901 115.700 0.384 0.000 2.555 16 S HA -0.061 4.408 4.470 -0.000 0.000 0.230 16 S C 0.850 175.559 174.600 0.182 0.000 0.978 16 S CA 0.895 59.270 58.200 0.292 0.000 0.934 16 S CB -0.372 63.005 63.200 0.295 0.000 0.766 16 S HN 0.528 nan 8.310 nan 0.000 0.533 17 Y N 1.504 121.925 120.300 0.203 0.000 2.466 17 Y HA 0.462 5.012 4.550 -0.000 0.000 0.272 17 Y C 0.852 176.850 175.900 0.162 0.000 1.169 17 Y CA -0.519 57.697 58.100 0.193 0.000 1.285 17 Y CB -0.129 38.426 38.460 0.158 0.000 1.078 17 Y HN 0.208 nan 8.280 nan 0.000 0.523 18 L N 1.210 122.586 121.223 0.256 0.000 2.400 18 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 18 L C -1.921 175.006 176.870 0.095 0.000 1.061 18 L CA -2.295 52.633 54.840 0.147 0.000 0.799 18 L CB 0.407 42.518 42.059 0.086 0.000 1.240 18 L HN -0.129 nan 8.230 nan 0.000 0.461 19 P HA 0.127 nan 4.420 nan 0.000 0.268 19 P C -2.546 174.766 177.300 0.020 0.000 1.208 19 P CA -0.970 62.147 63.100 0.029 0.000 0.777 19 P CB -0.614 31.090 31.700 0.008 0.000 0.875 20 P HA 0.069 nan 4.420 nan 0.000 0.265 20 P C -0.101 177.197 177.300 -0.003 0.000 1.193 20 P CA 0.292 63.409 63.100 0.029 0.000 0.765 20 P CB 0.235 31.952 31.700 0.027 0.000 0.823 21 L N 2.544 123.762 121.223 -0.009 0.000 2.462 21 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 21 L C 1.464 178.317 176.870 -0.028 0.000 1.166 21 L CA -0.208 54.597 54.840 -0.059 0.000 0.880 21 L CB -0.163 41.836 42.059 -0.099 0.000 1.142 21 L HN 0.483 nan 8.230 nan 0.000 0.473 22 T N -1.812 112.715 114.554 -0.044 0.000 2.766 22 T HA 0.030 4.380 4.350 -0.000 0.000 0.295 22 T C 0.860 175.550 174.700 -0.017 0.000 1.024 22 T CA -0.762 61.322 62.100 -0.027 0.000 1.018 22 T CB 1.036 69.884 68.868 -0.034 0.000 1.002 22 T HN 0.500 nan 8.240 nan 0.000 0.532 23 D N -0.042 120.355 120.400 -0.006 0.000 2.149 23 D HA -0.113 4.526 4.640 -0.000 0.000 0.198 23 D C 1.858 178.159 176.300 0.001 0.000 0.990 23 D CA 1.420 55.423 54.000 0.005 0.000 0.839 23 D CB -0.237 40.566 40.800 0.004 0.000 0.948 23 D HN 0.882 nan 8.370 nan 0.000 0.460 24 E N 0.379 120.571 120.200 -0.013 0.000 2.106 24 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 24 E C 1.927 178.507 176.600 -0.035 0.000 0.984 24 E CA 0.813 57.202 56.400 -0.018 0.000 0.806 24 E CB 0.146 29.832 29.700 -0.024 0.000 0.750 24 E HN 0.305 nan 8.360 nan 0.000 0.458 25 Q N 0.071 119.835 119.800 -0.060 0.000 2.079 25 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 25 Q C 2.299 178.235 176.000 -0.108 0.000 0.974 25 Q CA 1.316 57.051 55.803 -0.113 0.000 0.840 25 Q CB -0.002 28.638 28.738 -0.163 0.000 0.898 25 Q HN 0.379 nan 8.270 nan 0.000 0.430 26 I N 0.609 121.154 120.570 -0.043 0.000 2.226 26 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 26 I C 2.359 178.533 176.117 0.095 0.000 1.100 26 I CA 1.001 62.337 61.300 0.059 0.000 1.374 26 I CB -0.349 37.736 38.000 0.141 0.000 1.057 26 I HN 0.165 nan 8.210 nan 0.000 0.413 27 A N 0.583 123.435 122.820 0.054 0.000 1.972 27 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 27 A C 2.504 180.122 177.584 0.057 0.000 1.169 27 A CA 1.744 53.816 52.037 0.059 0.000 0.635 27 A CB -0.682 18.340 19.000 0.035 0.000 0.810 27 A HN 0.438 nan 8.150 nan 0.000 0.446 28 A N -1.180 121.654 122.820 0.023 0.000 1.929 28 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 28 A C 2.097 179.719 177.584 0.062 0.000 1.176 28 A CA 1.400 53.448 52.037 0.018 0.000 0.628 28 A CB -0.372 18.605 19.000 -0.039 0.000 0.816 28 A HN 0.467 nan 8.150 nan 0.000 0.444 29 Q N -0.089 119.746 119.800 0.059 0.000 2.084 29 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 29 Q C 2.316 178.487 176.000 0.285 0.000 0.978 29 Q CA 1.626 57.534 55.803 0.176 0.000 0.844 29 Q CB -0.850 27.971 28.738 0.137 0.000 0.898 29 Q HN 0.483 nan 8.270 nan 0.000 0.426 30 V N 2.036 122.089 119.914 0.232 0.000 2.343 30 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 30 V C 1.808 177.995 176.094 0.155 0.000 1.051 30 V CA 1.952 64.370 62.300 0.196 0.000 1.036 30 V CB -0.606 31.305 31.823 0.148 0.000 0.654 30 V HN 0.254 nan 8.190 nan 0.000 0.451 31 D N -0.904 119.575 120.400 0.132 0.000 2.133 31 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 31 D C 1.984 178.365 176.300 0.134 0.000 0.997 31 D CA 1.585 55.648 54.000 0.106 0.000 0.840 31 D CB -0.311 40.542 40.800 0.087 0.000 0.947 31 D HN 0.511 nan 8.370 nan 0.000 0.452 32 Y N 1.296 121.620 120.300 0.041 0.000 2.128 32 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 32 Y C 2.358 178.256 175.900 -0.003 0.000 1.154 32 Y CA 0.875 58.993 58.100 0.029 0.000 1.149 32 Y CB -0.509 38.016 38.460 0.108 0.000 0.976 32 Y HN -0.059 nan 8.280 nan 0.000 0.505 33 I N -1.540 119.129 120.570 0.164 0.000 2.163 33 I HA -0.335 3.834 4.170 -0.000 0.000 0.243 33 I C 2.268 178.341 176.117 -0.073 0.000 1.085 33 I CA 1.393 62.782 61.300 0.149 0.000 1.347 33 I CB -0.645 37.508 38.000 0.256 0.000 1.044 33 I HN -0.000 nan 8.210 nan 0.000 0.408 34 V N 0.888 120.784 119.914 -0.031 0.000 2.358 34 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 34 V C 2.644 178.646 176.094 -0.152 0.000 1.047 34 V CA 1.926 64.192 62.300 -0.057 0.000 1.035 34 V CB -0.869 30.953 31.823 -0.003 0.000 0.658 34 V HN 0.504 nan 8.190 nan 0.000 0.452 35 A N -0.100 122.606 122.820 -0.191 0.000 2.019 35 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 35 A C 1.937 179.274 177.584 -0.411 0.000 1.164 35 A CA 1.692 53.589 52.037 -0.234 0.000 0.644 35 A CB -0.458 18.444 19.000 -0.163 0.000 0.805 35 A HN 0.614 nan 8.150 nan 0.000 0.449 36 N N -1.150 117.128 118.700 -0.704 0.000 2.353 36 N HA 0.107 4.847 4.740 -0.000 0.000 0.185 36 N C 1.080 176.091 175.510 -0.832 0.000 1.098 36 N CA 0.911 53.330 53.050 -1.052 0.000 0.872 36 N CB 0.460 37.623 38.487 -2.206 0.000 0.970 36 N HN 0.593 nan 8.380 nan 0.000 0.467 37 G N 0.552 109.072 108.800 -0.467 0.000 2.143 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 37 G C -0.246 174.644 174.900 -0.018 0.000 0.991 37 G CA -0.187 44.796 45.100 -0.195 0.000 0.689 37 G HN 0.181 nan 8.290 nan 0.000 0.522 38 W N -0.240 121.060 121.300 -0.001 0.000 2.215 38 W HA 0.668 5.328 4.660 -0.000 0.000 0.342 38 W C 0.802 177.346 176.519 0.042 0.000 1.237 38 W CA -1.625 55.736 57.345 0.026 0.000 1.283 38 W CB 0.167 29.626 29.460 -0.002 0.000 1.131 38 W HN 0.059 nan 8.180 nan 0.000 0.606 39 I N 4.685 125.449 120.570 0.323 0.000 2.301 39 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 39 I C -1.856 174.320 176.117 0.099 0.000 1.046 39 I CA -1.834 59.577 61.300 0.185 0.000 1.282 39 I CB 0.420 38.539 38.000 0.198 0.000 1.409 39 I HN -0.165 nan 8.210 nan 0.000 0.484 40 P HA 0.174 nan 4.420 nan 0.000 0.275 40 P C -0.771 176.519 177.300 -0.017 0.000 1.228 40 P CA -0.410 62.694 63.100 0.006 0.000 0.786 40 P CB 1.252 32.976 31.700 0.040 0.000 0.927 41 C N 3.335 122.608 119.300 -0.045 0.000 3.170 41 C HA 0.630 5.090 4.460 -0.000 0.000 0.319 41 C C -1.423 173.590 174.990 0.039 0.000 1.260 41 C CA -0.512 58.528 59.018 0.036 0.000 1.374 41 C CB 0.522 28.338 27.740 0.127 0.000 1.739 41 C HN 0.469 nan 8.230 nan 0.000 0.479 42 L N 3.515 124.837 121.223 0.165 0.000 2.334 42 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 42 L C -0.298 176.756 176.870 0.307 0.000 1.014 42 L CA -0.097 54.851 54.840 0.180 0.000 0.815 42 L CB 1.725 43.887 42.059 0.172 0.000 1.268 42 L HN 0.663 nan 8.230 nan 0.000 0.428 43 E N 2.609 122.982 120.200 0.289 0.000 2.293 43 E HA 0.574 4.923 4.350 -0.000 0.000 0.270 43 E C -1.577 175.337 176.600 0.523 0.000 0.879 43 E CA -0.649 55.976 56.400 0.375 0.000 0.756 43 E CB 2.795 32.667 29.700 0.287 0.000 1.208 43 E HN 0.371 nan 8.360 nan 0.000 0.428 44 F N -0.437 119.658 119.950 0.242 0.000 2.599 44 F HA 0.896 5.423 4.527 -0.000 0.000 0.311 44 F C -1.288 174.327 175.800 -0.309 0.000 1.076 44 F CA -1.181 56.812 58.000 -0.012 0.000 0.937 44 F CB 1.503 40.410 39.000 -0.155 0.000 1.282 44 F HN 0.425 nan 8.300 nan 0.000 0.460 45 A N 1.030 123.497 122.820 -0.589 0.000 2.359 45 A HA 0.564 4.884 4.320 -0.000 0.000 0.303 45 A C 0.130 177.517 177.584 -0.328 0.000 1.066 45 A CA -0.101 51.461 52.037 -0.790 0.000 0.730 45 A CB 1.120 19.122 19.000 -1.664 0.000 1.211 45 A HN 1.135 nan 8.150 nan 0.000 0.439 46 T N -1.332 113.104 114.554 -0.195 0.000 3.069 46 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 46 T C 0.222 174.909 174.700 -0.022 0.000 1.053 46 T CA 0.938 63.007 62.100 -0.052 0.000 0.964 46 T CB -0.040 68.843 68.868 0.025 0.000 1.005 46 T HN 0.474 nan 8.240 nan 0.000 0.532 47 D N 0.258 120.631 120.400 -0.045 0.000 3.535 47 D HA 0.273 4.913 4.640 -0.000 0.000 0.189 47 D C -0.558 175.777 176.300 0.058 0.000 1.133 47 D CA -0.578 53.435 54.000 0.022 0.000 1.280 47 D CB -0.089 40.727 40.800 0.028 0.000 1.013 47 D HN 0.226 nan 8.370 nan 0.000 0.328 48 H N -0.455 118.581 119.070 -0.056 0.000 2.975 48 H HA 0.385 4.941 4.556 -0.000 0.000 0.303 48 H C 1.060 176.268 175.328 -0.199 0.000 1.023 48 H CA 0.427 56.436 56.048 -0.065 0.000 1.473 48 H CB 0.958 30.648 29.762 -0.119 0.000 1.498 48 H HN 0.345 nan 8.280 nan 0.000 0.549 49 G N 4.340 112.662 108.800 -0.795 0.000 3.181 49 G HA2 0.088 4.048 3.960 -0.000 0.000 0.219 49 G HA3 0.088 4.048 3.960 -0.000 0.000 0.219 49 G C -0.565 173.754 174.900 -0.968 0.000 1.182 49 G CA -0.091 44.278 45.100 -1.219 0.000 0.791 49 G HN 0.341 nan 8.290 nan 0.000 0.537 50 F N -1.522 118.294 119.950 -0.223 0.000 2.611 50 F HA 0.530 5.057 4.527 -0.000 0.000 0.324 50 F C 0.173 176.196 175.800 0.371 0.000 1.061 50 F CA -1.408 56.580 58.000 -0.019 0.000 0.954 50 F CB 1.383 40.271 39.000 -0.187 0.000 1.301 50 F HN -0.279 nan 8.300 nan 0.000 0.482 51 V N 2.202 122.376 119.914 0.433 0.000 2.740 51 V HA 0.188 4.308 4.120 -0.000 0.000 0.303 51 V C -0.722 175.667 176.094 0.491 0.000 1.054 51 V CA 0.245 62.736 62.300 0.319 0.000 1.106 51 V CB 0.471 32.303 31.823 0.014 0.000 0.957 51 V HN 0.715 nan 8.190 nan 0.000 0.486 52 Y N 3.021 123.469 120.300 0.246 0.000 2.744 52 Y HA 0.774 5.323 4.550 -0.000 0.000 0.330 52 Y C -0.708 175.313 175.900 0.201 0.000 1.263 52 Y CA -2.037 56.174 58.100 0.185 0.000 1.065 52 Y CB 1.457 39.947 38.460 0.050 0.000 1.306 52 Y HN 0.354 nan 8.280 nan 0.000 0.459 53 R N 1.124 121.728 120.500 0.174 0.000 2.467 53 R HA 0.259 4.599 4.340 -0.000 0.000 0.299 53 R C -0.132 176.228 176.300 0.100 0.000 1.120 53 R CA -0.389 55.763 56.100 0.088 0.000 0.940 53 R CB 1.703 32.070 30.300 0.112 0.000 1.161 53 R HN 0.984 nan 8.270 nan 0.000 0.506 54 E N 0.887 121.102 120.200 0.025 0.000 2.175 54 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 54 E C 0.486 176.965 176.600 -0.202 0.000 0.934 54 E CA 0.564 56.895 56.400 -0.115 0.000 0.870 54 E CB 0.373 29.915 29.700 -0.263 0.000 0.838 54 E HN 0.653 nan 8.360 nan 0.000 0.474 55 H N -1.380 117.782 119.070 0.155 0.000 2.595 55 H HA 0.300 4.856 4.556 -0.000 0.000 0.265 55 H C 0.206 175.553 175.328 0.032 0.000 0.953 55 H CA 0.632 56.742 56.048 0.103 0.000 1.197 55 H CB 0.572 30.413 29.762 0.131 0.000 1.438 55 H HN 0.031 nan 8.280 nan 0.000 0.531 56 H N -0.888 118.111 119.070 -0.119 0.000 3.037 56 H HA 0.196 4.752 4.556 -0.000 0.000 0.336 56 H C -0.494 174.709 175.328 -0.208 0.000 1.323 56 H CA -0.507 55.315 56.048 -0.376 0.000 1.159 56 H CB 1.577 30.733 29.762 -1.010 0.000 1.882 56 H HN 0.083 nan 8.280 nan 0.000 0.535 57 N N 0.576 118.958 118.700 -0.531 0.000 2.143 57 N HA 0.002 4.742 4.740 -0.000 0.000 0.222 57 N C -0.110 175.276 175.510 -0.207 0.000 1.264 57 N CA 0.154 53.044 53.050 -0.266 0.000 0.897 57 N CB 1.050 39.397 38.487 -0.235 0.000 1.092 57 N HN 0.507 nan 8.380 nan 0.000 0.516 58 S N 1.297 116.880 115.700 -0.195 0.000 2.600 58 S HA 0.400 4.870 4.470 -0.000 0.000 0.265 58 S C -2.643 171.930 174.600 -0.044 0.000 1.325 58 S CA -0.962 57.195 58.200 -0.072 0.000 1.002 58 S CB 0.560 63.781 63.200 0.035 0.000 0.921 58 S HN -0.075 nan 8.310 nan 0.000 0.554 59 P HA 0.238 nan 4.420 nan 0.000 0.262 59 P C 0.995 178.279 177.300 -0.027 0.000 1.182 59 P CA 1.362 64.442 63.100 -0.033 0.000 0.761 59 P CB -0.076 31.624 31.700 -0.001 0.000 0.795 60 G N 1.683 110.437 108.800 -0.076 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 -0.251 174.600 174.900 -0.080 0.000 0.976 60 G CA -0.146 44.948 45.100 -0.009 0.000 0.655 60 G HN 0.582 nan 8.290 nan 0.000 0.533 61 Y N 0.512 120.598 120.300 -0.356 0.000 2.328 61 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 61 Y C -0.376 175.132 175.900 -0.653 0.000 1.008 61 Y CA -1.253 56.672 58.100 -0.292 0.000 1.129 61 Y CB 0.833 39.233 38.460 -0.101 0.000 1.185 61 Y HN 0.150 nan 8.280 nan 0.000 0.476 62 Y N 3.419 123.338 120.300 -0.634 0.000 2.504 62 Y HA 0.298 4.847 4.550 -0.000 0.000 0.344 62 Y C -0.497 175.000 175.900 -0.672 0.000 1.023 62 Y CA -1.406 56.429 58.100 -0.442 0.000 1.020 62 Y CB 1.491 39.809 38.460 -0.237 0.000 1.282 62 Y HN 0.542 nan 8.280 nan 0.000 0.454 63 D N 0.609 120.782 120.400 -0.378 0.000 2.312 63 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 63 D C 0.951 177.015 176.300 -0.393 0.000 1.086 63 D CA 0.872 54.585 54.000 -0.477 0.000 0.948 63 D CB 1.658 42.006 40.800 -0.753 0.000 1.162 63 D HN 0.900 nan 8.370 nan 0.000 0.446 64 G N 0.882 109.637 108.800 -0.075 0.000 2.176 64 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 64 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 64 G C 1.122 176.137 174.900 0.192 0.000 0.979 64 G CA 0.263 45.526 45.100 0.272 0.000 0.641 64 G HN 0.496 nan 8.290 nan 0.000 0.530 65 R N -1.164 119.325 120.500 -0.019 0.000 2.075 65 R HA 0.123 4.463 4.340 -0.000 0.000 0.226 65 R C 0.538 176.731 176.300 -0.178 0.000 1.114 65 R CA 0.844 56.830 56.100 -0.189 0.000 0.972 65 R CB -0.034 30.052 30.300 -0.357 0.000 0.869 65 R HN 0.413 nan 8.270 nan 0.000 0.437 66 Y N -0.364 119.973 120.300 0.063 0.000 2.335 66 Y HA 0.021 4.571 4.550 -0.000 0.000 0.331 66 Y C 0.264 176.347 175.900 0.305 0.000 1.094 66 Y CA -0.506 57.651 58.100 0.094 0.000 1.253 66 Y CB 0.428 38.925 38.460 0.061 0.000 1.203 66 Y HN -0.036 nan 8.280 nan 0.000 0.508 67 W N 0.478 121.839 121.300 0.101 0.000 2.758 67 W HA 0.455 5.115 4.660 -0.000 0.000 0.355 67 W C -0.361 176.079 176.519 -0.131 0.000 1.223 67 W CA -1.520 55.799 57.345 -0.044 0.000 1.182 67 W CB 0.506 29.922 29.460 -0.074 0.000 1.464 67 W HN 0.179 nan 8.180 nan 0.000 0.630 68 T N 2.556 116.996 114.554 -0.190 0.000 2.832 68 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 68 T C 0.161 174.686 174.700 -0.291 0.000 0.968 68 T CA -0.468 61.373 62.100 -0.431 0.000 1.107 68 T CB 0.332 68.605 68.868 -0.991 0.000 0.916 68 T HN 0.253 nan 8.240 nan 0.000 0.517 69 M N 4.578 124.163 119.600 -0.025 0.000 2.200 69 M HA 0.188 4.668 4.480 -0.000 0.000 0.355 69 M C -0.432 176.087 176.300 0.365 0.000 1.283 69 M CA -0.464 54.939 55.300 0.172 0.000 1.124 69 M CB 0.516 33.195 32.600 0.132 0.000 1.625 69 M HN 0.722 nan 8.290 nan 0.000 0.463 70 W N 8.789 130.278 121.300 0.314 0.000 2.387 70 W HA 0.208 4.868 4.660 -0.000 0.000 0.310 70 W C -0.167 176.466 176.519 0.190 0.000 1.181 70 W CA -0.164 57.383 57.345 0.337 0.000 1.333 70 W CB 0.446 30.077 29.460 0.284 0.000 1.286 70 W HN 0.936 nan 8.180 nan 0.000 0.455 71 K N 1.761 121.958 120.400 -0.338 0.000 1.979 71 K HA -0.303 4.017 4.320 -0.000 0.000 0.143 71 K C -0.406 176.155 176.600 -0.065 0.000 1.185 71 K CA 1.505 57.602 56.287 -0.316 0.000 0.336 71 K CB -1.388 30.834 32.500 -0.465 0.000 0.680 71 K HN 0.531 nan 8.250 nan 0.000 0.783 72 L N 0.944 122.156 121.223 -0.019 0.000 2.359 72 L HA 0.479 4.819 4.340 -0.000 0.000 0.256 72 L C -2.455 174.405 176.870 -0.017 0.000 1.026 72 L CA -2.247 52.614 54.840 0.036 0.000 0.828 72 L CB 1.993 44.105 42.059 0.089 0.000 1.406 72 L HN 0.333 nan 8.230 nan 0.000 0.413 73 P HA 0.103 nan 4.420 nan 0.000 0.266 73 P C -0.734 176.239 177.300 -0.546 0.000 1.195 73 P CA 0.175 63.066 63.100 -0.348 0.000 0.768 73 P CB 0.311 31.635 31.700 -0.626 0.000 0.838 74 M N 2.595 122.016 119.600 -0.299 0.000 3.422 74 M HA 0.222 4.702 4.480 -0.000 0.000 0.248 74 M C -0.472 175.759 176.300 -0.115 0.000 1.433 74 M CA -0.184 55.037 55.300 -0.133 0.000 1.592 74 M CB -0.894 31.702 32.600 -0.007 0.000 1.078 74 M HN 0.150 nan 8.290 nan 0.000 0.578 75 F N 1.064 121.070 119.950 0.094 0.000 2.572 75 F HA 0.292 4.819 4.527 -0.000 0.000 0.370 75 F C 1.631 177.470 175.800 0.065 0.000 1.103 75 F CA 1.165 59.214 58.000 0.081 0.000 1.286 75 F CB 0.051 39.087 39.000 0.060 0.000 1.105 75 F HN 0.812 nan 8.300 nan 0.000 0.583 76 G N 0.855 109.803 108.800 0.247 0.000 2.245 76 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.264 76 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.264 76 G C 0.356 175.318 174.900 0.104 0.000 0.985 76 G CA -0.082 45.108 45.100 0.150 0.000 0.625 76 G HN 0.956 nan 8.290 nan 0.000 0.536 77 C N 1.313 120.672 119.300 0.098 0.000 2.627 77 C HA 0.693 5.153 4.460 -0.000 0.000 0.404 77 C C 1.613 176.638 174.990 0.058 0.000 1.340 77 C CA 0.196 59.257 59.018 0.071 0.000 1.758 77 C CB -0.307 27.471 27.740 0.064 0.000 2.501 77 C HN 0.490 nan 8.230 nan 0.000 0.588 78 R N 2.264 122.791 120.500 0.045 0.000 2.596 78 R HA 0.218 4.558 4.340 -0.000 0.000 0.369 78 R C -0.645 175.672 176.300 0.028 0.000 1.042 78 R CA -0.156 55.962 56.100 0.030 0.000 1.120 78 R CB 0.145 30.457 30.300 0.021 0.000 1.353 78 R HN 0.698 nan 8.270 nan 0.000 0.564 79 D N 0.954 121.376 120.400 0.037 0.000 2.461 79 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 79 D C -1.671 174.654 176.300 0.042 0.000 1.094 79 D CA -2.397 51.624 54.000 0.036 0.000 0.868 79 D CB 1.781 42.603 40.800 0.036 0.000 1.062 79 D HN -0.125 nan 8.370 nan 0.000 0.530 80 P HA -0.191 nan 4.420 nan 0.000 0.216 80 P C 1.742 179.071 177.300 0.048 0.000 1.150 80 P CA 0.927 64.056 63.100 0.049 0.000 0.843 80 P CB 0.251 31.979 31.700 0.047 0.000 0.787 81 M N -0.470 119.154 119.600 0.040 0.000 2.108 81 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 81 M C 2.348 178.674 176.300 0.043 0.000 1.066 81 M CA 1.654 56.976 55.300 0.037 0.000 1.107 81 M CB -1.849 30.769 32.600 0.031 0.000 1.356 81 M HN 0.072 nan 8.290 nan 0.000 0.406 82 Q N -0.370 119.458 119.800 0.047 0.000 2.061 82 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 82 Q C 2.142 178.180 176.000 0.064 0.000 0.984 82 Q CA 1.673 57.509 55.803 0.055 0.000 0.846 82 Q CB 0.006 28.778 28.738 0.056 0.000 0.902 82 Q HN 0.354 nan 8.270 nan 0.000 0.421 83 V N 0.851 120.802 119.914 0.062 0.000 2.255 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 83 V C 2.224 178.351 176.094 0.055 0.000 1.051 83 V CA 1.694 64.033 62.300 0.065 0.000 1.018 83 V CB -0.614 31.249 31.823 0.067 0.000 0.641 83 V HN 0.375 nan 8.190 nan 0.000 0.445 84 L N -0.650 120.603 121.223 0.050 0.000 2.079 84 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 84 L C 2.804 179.690 176.870 0.025 0.000 1.081 84 L CA 1.651 56.514 54.840 0.039 0.000 0.752 84 L CB -0.583 41.499 42.059 0.039 0.000 0.896 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 R N -0.487 120.035 120.500 0.035 0.000 2.096 85 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 85 R C 2.206 178.532 176.300 0.042 0.000 1.127 85 R CA 0.942 57.064 56.100 0.035 0.000 0.968 85 R CB -0.138 30.190 30.300 0.047 0.000 0.861 85 R HN 0.297 nan 8.270 nan 0.000 0.440 86 E N 0.719 120.960 120.200 0.069 0.000 2.150 86 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 86 E C 1.980 178.545 176.600 -0.059 0.000 0.985 86 E CA 0.855 57.319 56.400 0.106 0.000 0.814 86 E CB -0.096 29.725 29.700 0.202 0.000 0.752 86 E HN 0.368 nan 8.360 nan 0.000 0.466 87 I N 0.272 120.803 120.570 -0.064 0.000 2.226 87 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 87 I C 2.324 178.341 176.117 -0.166 0.000 1.100 87 I CA 0.741 61.964 61.300 -0.129 0.000 1.374 87 I CB -0.267 37.698 38.000 -0.057 0.000 1.057 87 I HN -0.058 nan 8.210 nan 0.000 0.413 88 V N 0.990 120.844 119.914 -0.100 0.000 2.295 88 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 88 V C 2.736 178.743 176.094 -0.144 0.000 1.049 88 V CA 2.006 64.248 62.300 -0.097 0.000 1.024 88 V CB -1.071 30.724 31.823 -0.046 0.000 0.648 88 V HN 0.497 nan 8.190 nan 0.000 0.447 89 A N -0.932 121.818 122.820 -0.117 0.000 1.883 89 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 89 A C 2.445 179.789 177.584 -0.400 0.000 1.186 89 A CA 2.282 54.265 52.037 -0.090 0.000 0.624 89 A CB -1.271 17.826 19.000 0.162 0.000 0.822 89 A HN 0.618 nan 8.150 nan 0.000 0.444 90 C N -0.114 118.655 119.300 -0.884 0.000 2.432 90 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 90 C C 3.170 177.725 174.990 -0.725 0.000 1.249 90 C CA 2.256 60.322 59.018 -1.586 0.000 1.725 90 C CB -1.472 25.254 27.740 -1.691 0.000 2.028 90 C HN 0.742 nan 8.230 nan 0.000 0.477 91 T N -1.434 112.859 114.554 -0.437 0.000 2.962 91 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 91 T C 1.868 176.442 174.700 -0.211 0.000 1.088 91 T CA 1.599 63.546 62.100 -0.255 0.000 1.127 91 T CB -0.453 68.310 68.868 -0.175 0.000 0.883 91 T HN 0.714 nan 8.240 nan 0.000 0.493 92 K N 1.288 121.553 120.400 -0.224 0.000 2.062 92 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 92 K C 2.545 179.017 176.600 -0.214 0.000 1.051 92 K CA 0.914 57.099 56.287 -0.171 0.000 0.941 92 K CB -0.423 32.003 32.500 -0.124 0.000 0.719 92 K HN 0.384 nan 8.250 nan 0.000 0.440 93 A N 0.052 122.697 122.820 -0.291 0.000 2.014 93 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 93 A C 0.447 177.556 177.584 -0.790 0.000 1.163 93 A CA 0.720 52.486 52.037 -0.451 0.000 0.652 93 A CB -0.001 18.814 19.000 -0.308 0.000 0.808 93 A HN 0.281 nan 8.150 nan 0.000 0.449 94 F N -0.644 119.146 119.950 -0.268 0.000 2.646 94 F HA 0.295 4.822 4.527 -0.000 0.000 0.336 94 F C -1.848 173.831 175.800 -0.203 0.000 1.437 94 F CA -1.514 56.341 58.000 -0.241 0.000 1.142 94 F CB 1.707 40.478 39.000 -0.380 0.000 1.530 94 F HN 0.051 nan 8.300 nan 0.000 0.591 95 P HA -0.097 nan 4.420 nan 0.000 0.233 95 P C 0.527 177.783 177.300 -0.074 0.000 1.167 95 P CA 1.245 64.297 63.100 -0.079 0.000 0.770 95 P CB 0.514 32.162 31.700 -0.087 0.000 0.837 96 D N -0.648 119.726 120.400 -0.043 0.000 2.402 96 D HA 0.248 4.888 4.640 -0.000 0.000 0.216 96 D C 0.377 176.601 176.300 -0.127 0.000 1.128 96 D CA -0.071 53.880 54.000 -0.080 0.000 0.833 96 D CB 0.837 41.610 40.800 -0.045 0.000 0.971 96 D HN 0.087 nan 8.370 nan 0.000 0.503 97 A N 0.131 122.894 122.820 -0.095 0.000 2.282 97 A HA 0.475 4.795 4.320 -0.000 0.000 0.319 97 A C -0.778 176.650 177.584 -0.259 0.000 1.121 97 A CA -0.447 51.511 52.037 -0.130 0.000 0.836 97 A CB 0.458 19.465 19.000 0.012 0.000 1.146 97 A HN 0.046 nan 8.150 nan 0.000 0.494 98 Y N 0.330 120.463 120.300 -0.278 0.000 2.442 98 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 98 Y C 0.306 176.096 175.900 -0.184 0.000 1.129 98 Y CA 0.459 58.366 58.100 -0.322 0.000 1.365 98 Y CB 0.733 38.845 38.460 -0.579 0.000 1.233 98 Y HN 0.295 nan 8.280 nan 0.000 0.529 99 V N 4.921 124.915 119.914 0.133 0.000 2.656 99 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 99 V C -0.598 175.630 176.094 0.223 0.000 1.051 99 V CA -1.200 61.218 62.300 0.196 0.000 0.893 99 V CB 2.000 33.839 31.823 0.026 0.000 0.999 99 V HN 0.794 nan 8.190 nan 0.000 0.426 100 R N 3.559 124.200 120.500 0.235 0.000 2.686 100 R HA 0.821 5.160 4.340 -0.000 0.000 0.283 100 R C -1.696 174.523 176.300 -0.136 0.000 0.978 100 R CA -0.887 55.214 56.100 0.002 0.000 0.897 100 R CB 2.186 32.443 30.300 -0.073 0.000 1.192 100 R HN 0.543 nan 8.270 nan 0.000 0.457 101 L N 3.494 124.490 121.223 -0.379 0.000 2.276 101 L HA 0.488 4.827 4.340 -0.000 0.000 0.286 101 L C -0.572 176.034 176.870 -0.440 0.000 1.061 101 L CA -0.351 54.244 54.840 -0.408 0.000 0.807 101 L CB 1.659 43.401 42.059 -0.528 0.000 1.177 101 L HN 0.650 nan 8.230 nan 0.000 0.429 102 V N 2.332 122.054 119.914 -0.321 0.000 3.074 102 V HA 1.061 5.181 4.120 -0.000 0.000 0.314 102 V C -0.448 175.396 176.094 -0.418 0.000 1.117 102 V CA -0.270 61.792 62.300 -0.398 0.000 1.014 102 V CB 1.351 32.877 31.823 -0.493 0.000 1.057 102 V HN 1.101 nan 8.190 nan 0.000 0.438 103 A N 1.631 124.159 122.820 -0.488 0.000 2.475 103 A HA 0.942 5.262 4.320 -0.000 0.000 0.301 103 A C -1.462 175.772 177.584 -0.583 0.000 1.059 103 A CA -0.475 51.330 52.037 -0.387 0.000 0.710 103 A CB 1.524 20.499 19.000 -0.041 0.000 1.288 103 A HN 0.813 nan 8.150 nan 0.000 0.408 104 F N 0.685 120.601 119.950 -0.057 0.000 2.522 104 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 104 F C 0.041 175.790 175.800 -0.085 0.000 1.077 104 F CA -0.595 57.351 58.000 -0.090 0.000 0.944 104 F CB 2.027 41.019 39.000 -0.014 0.000 1.175 104 F HN 0.544 nan 8.300 nan 0.000 0.468 105 D N 1.672 122.098 120.400 0.044 0.000 2.303 105 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 105 D C 0.552 176.932 176.300 0.133 0.000 1.068 105 D CA -0.387 53.651 54.000 0.063 0.000 0.830 105 D CB 0.774 41.503 40.800 -0.117 0.000 1.109 105 D HN 0.548 nan 8.370 nan 0.000 0.496 106 N N 3.452 122.257 118.700 0.175 0.000 2.422 106 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 106 N C 0.813 176.375 175.510 0.087 0.000 1.080 106 N CA 0.549 53.673 53.050 0.124 0.000 0.893 106 N CB 0.198 38.769 38.487 0.140 0.000 0.973 106 N HN 0.348 nan 8.380 nan 0.000 0.456 107 Q N 1.235 121.095 119.800 0.100 0.000 2.020 107 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 107 Q C 1.435 177.468 176.000 0.056 0.000 0.974 107 Q CA 1.315 57.163 55.803 0.076 0.000 0.829 107 Q CB -0.190 28.604 28.738 0.093 0.000 0.894 107 Q HN 0.465 nan 8.270 nan 0.000 0.433 108 K N 0.698 121.131 120.400 0.055 0.000 2.418 108 K HA -0.005 4.315 4.320 -0.000 0.000 0.195 108 K C 0.145 176.758 176.600 0.022 0.000 1.035 108 K CA -0.068 56.238 56.287 0.031 0.000 1.003 108 K CB 0.165 32.676 32.500 0.018 0.000 0.793 108 K HN 0.181 nan 8.250 nan 0.000 0.494 109 Q N 0.935 120.754 119.800 0.032 0.000 2.439 109 Q HA -0.204 4.136 4.340 -0.000 0.000 0.361 109 Q C -1.612 174.402 176.000 0.023 0.000 1.408 109 Q CA 0.175 55.992 55.803 0.023 0.000 1.052 109 Q CB -0.878 27.863 28.738 0.005 0.000 1.233 109 Q HN 0.123 nan 8.270 nan 0.000 0.347 110 V N 1.561 121.504 119.914 0.049 0.000 3.077 110 V HA 0.302 4.421 4.120 -0.000 0.000 0.299 110 V C -1.016 175.145 176.094 0.112 0.000 1.276 110 V CA -0.559 61.773 62.300 0.055 0.000 0.993 110 V CB 2.172 33.990 31.823 -0.008 0.000 1.076 110 V HN 0.532 nan 8.190 nan 0.000 0.434 111 Q N 2.824 122.713 119.800 0.148 0.000 2.311 111 Q HA 0.261 4.601 4.340 -0.000 0.000 0.272 111 Q C 0.021 175.898 176.000 -0.206 0.000 1.012 111 Q CA 0.498 56.288 55.803 -0.022 0.000 0.891 111 Q CB 1.079 29.768 28.738 -0.082 0.000 1.201 111 Q HN 0.768 nan 8.270 nan 0.000 0.391 112 I N 4.053 124.397 120.570 -0.376 0.000 4.288 112 I HA 0.181 4.351 4.170 -0.000 0.000 0.331 112 I C -0.531 175.326 176.117 -0.432 0.000 1.322 112 I CA 0.060 61.053 61.300 -0.512 0.000 1.149 112 I CB 0.700 38.091 38.000 -1.015 0.000 1.112 112 I HN 0.799 nan 8.210 nan 0.000 0.403 113 M N -1.309 118.094 119.600 -0.328 0.000 2.833 113 M HA 0.789 5.269 4.480 -0.000 0.000 0.270 113 M C -0.912 175.292 176.300 -0.159 0.000 1.209 113 M CA -0.412 54.796 55.300 -0.153 0.000 0.826 113 M CB 1.645 34.265 32.600 0.034 0.000 1.657 113 M HN -0.189 nan 8.290 nan 0.000 0.492 114 G N 1.297 110.060 108.800 -0.061 0.000 2.473 114 G HA2 0.622 4.581 3.960 -0.000 0.000 0.298 114 G HA3 0.622 4.581 3.960 -0.000 0.000 0.298 114 G C -2.027 172.892 174.900 0.031 0.000 1.575 114 G CA -0.541 44.476 45.100 -0.137 0.000 0.846 114 G HN 1.668 nan 8.290 nan 0.000 0.585 115 F N -0.239 119.688 119.950 -0.037 0.000 2.719 115 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 115 F C -1.298 174.536 175.800 0.057 0.000 1.138 115 F CA -1.619 56.402 58.000 0.035 0.000 0.943 115 F CB 1.240 40.362 39.000 0.204 0.000 1.304 115 F HN 0.551 nan 8.300 nan 0.000 0.445 116 L N 2.532 123.885 121.223 0.216 0.000 2.416 116 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 116 L C 0.748 177.717 176.870 0.165 0.000 1.161 116 L CA 0.171 55.079 54.840 0.113 0.000 0.845 116 L CB 1.585 43.677 42.059 0.054 0.000 1.119 116 L HN 0.791 nan 8.230 nan 0.000 0.464 117 V N 0.818 120.769 119.914 0.062 0.000 3.635 117 V HA 0.331 4.451 4.120 -0.000 0.000 0.266 117 V C 0.209 176.316 176.094 0.021 0.000 1.316 117 V CA 0.159 62.506 62.300 0.078 0.000 1.060 117 V CB -0.329 31.512 31.823 0.031 0.000 0.820 117 V HN 0.844 nan 8.190 nan 0.000 0.447 118 Q N 1.544 121.334 119.800 -0.016 0.000 2.320 118 Q HA 0.550 4.890 4.340 -0.000 0.000 0.272 118 Q C -1.098 174.821 176.000 -0.135 0.000 1.023 118 Q CA -0.800 54.960 55.803 -0.071 0.000 0.855 118 Q CB 2.655 31.341 28.738 -0.086 0.000 1.367 118 Q HN 0.677 nan 8.270 nan 0.000 0.406 119 R N 1.949 122.327 120.500 -0.204 0.000 2.854 119 R HA 0.747 5.086 4.340 -0.000 0.000 0.271 119 R C -2.709 173.347 176.300 -0.407 0.000 0.996 119 R CA -1.880 53.984 56.100 -0.393 0.000 0.961 119 R CB 1.269 31.386 30.300 -0.305 0.000 1.182 119 R HN 0.321 nan 8.270 nan 0.000 0.479 120 P HA 0.044 nan 4.420 nan 0.000 0.268 120 P C -0.797 176.379 177.300 -0.208 0.000 1.208 120 P CA -0.154 62.719 63.100 -0.379 0.000 0.777 120 P CB 0.524 31.960 31.700 -0.441 0.000 0.875 128 P HA -0.032 nan 4.420 nan 0.000 0.266 128 P C 0.499 177.773 177.300 -0.043 0.000 1.180 128 P CA 0.546 63.629 63.100 -0.028 0.000 0.765 128 P CB 0.522 32.205 31.700 -0.028 0.000 0.806 129 A N 3.094 125.905 122.820 -0.016 0.000 2.139 129 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 129 A C 1.569 179.149 177.584 -0.006 0.000 1.159 129 A CA 1.899 53.935 52.037 -0.001 0.000 0.662 129 A CB -0.788 18.230 19.000 0.028 0.000 0.796 129 A HN 0.782 nan 8.150 nan 0.000 0.463 130 N N -2.114 116.571 118.700 -0.024 0.000 2.227 130 N HA 0.033 4.773 4.740 -0.000 0.000 0.196 130 N C 0.751 176.227 175.510 -0.056 0.000 1.142 130 N CA 0.045 53.083 53.050 -0.020 0.000 0.887 130 N CB -0.020 38.465 38.487 -0.003 0.000 1.022 130 N HN 0.276 nan 8.380 nan 0.000 0.500 131 K N 0.975 121.323 120.400 -0.087 0.000 2.437 131 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 131 K C 1.094 177.571 176.600 -0.204 0.000 1.024 131 K CA -0.183 56.037 56.287 -0.112 0.000 1.148 131 K CB 0.411 32.859 32.500 -0.086 0.000 0.860 131 K HN 0.234 nan 8.250 nan 0.000 0.515 132 R N 0.564 120.883 120.500 -0.301 0.000 2.236 132 R HA -0.005 4.335 4.340 -0.000 0.000 0.208 132 R C 0.691 176.580 176.300 -0.684 0.000 1.036 132 R CA 0.500 56.214 56.100 -0.645 0.000 1.001 132 R CB 0.210 29.961 30.300 -0.915 0.000 0.896 132 R HN 0.049 nan 8.270 nan 0.000 0.464 133 S N -0.250 115.279 115.700 -0.285 0.000 2.599 133 S HA 0.656 5.126 4.470 -0.000 0.000 0.294 133 S C -0.187 174.383 174.600 -0.051 0.000 1.094 133 S CA -0.911 57.236 58.200 -0.088 0.000 0.931 133 S CB 2.348 65.608 63.200 0.100 0.000 1.093 133 S HN 0.011 nan 8.310 nan 0.000 0.488 134 V N 0.000 119.906 119.914 -0.013 0.000 2.409 134 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 134 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 134 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556