REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uzh_1_J DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 M N 2.942 122.584 119.600 0.069 0.000 2.367 2 M HA 0.585 5.065 4.480 0.000 0.000 0.339 2 M C -0.410 175.957 176.300 0.112 0.000 1.177 2 M CA -0.769 54.581 55.300 0.083 0.000 1.068 2 M CB 1.603 34.261 32.600 0.097 0.000 1.602 2 M HN 0.383 nan 8.290 nan 0.000 0.457 3 V N 2.364 122.339 119.914 0.101 0.000 2.394 3 V HA 0.243 4.363 4.120 0.000 0.000 0.282 3 V C -0.339 175.857 176.094 0.171 0.000 1.031 3 V CA -0.868 61.507 62.300 0.125 0.000 0.881 3 V CB 1.463 33.331 31.823 0.075 0.000 0.982 3 V HN 0.795 nan 8.190 nan 0.000 0.451 4 W N 4.425 125.740 121.300 0.025 0.000 2.368 4 W HA 0.135 4.795 4.660 0.000 0.000 0.316 4 W C 0.497 177.030 176.519 0.024 0.000 1.375 4 W CA 0.050 57.414 57.345 0.031 0.000 1.261 4 W CB 1.146 30.632 29.460 0.044 0.000 1.298 4 W HN 0.595 nan 8.180 nan 0.000 0.539 5 T N 8.080 122.441 114.554 -0.321 0.000 2.851 5 T HA 0.115 4.465 4.350 0.000 0.000 0.298 5 T C -0.938 173.685 174.700 -0.128 0.000 0.977 5 T CA -1.344 60.641 62.100 -0.192 0.000 1.126 5 T CB 1.284 70.025 68.868 -0.212 0.000 0.916 5 T HN 0.381 nan 8.240 nan 0.000 0.529 6 P HA 0.108 nan 4.420 nan 0.000 0.236 6 P C -0.004 177.291 177.300 -0.009 0.000 1.177 6 P CA 0.120 63.234 63.100 0.024 0.000 0.773 6 P CB 0.176 31.901 31.700 0.041 0.000 0.878 7 V N 1.508 121.397 119.914 -0.042 0.000 2.432 7 V HA 0.160 4.281 4.120 0.000 0.000 0.275 7 V C 0.391 176.455 176.094 -0.050 0.000 1.043 7 V CA -0.492 61.785 62.300 -0.038 0.000 0.925 7 V CB -0.597 31.201 31.823 -0.042 0.000 0.985 7 V HN 0.159 nan 8.190 nan 0.000 0.466 8 N N 3.906 122.593 118.700 -0.023 0.000 2.686 8 N HA -0.242 4.498 4.740 0.000 0.000 0.261 8 N C 0.335 175.840 175.510 -0.009 0.000 1.001 8 N CA 0.891 53.934 53.050 -0.010 0.000 0.764 8 N CB -0.847 37.617 38.487 -0.038 0.000 0.898 8 N HN 0.864 nan 8.380 nan 0.000 0.544 9 N N -0.051 118.648 118.700 -0.002 0.000 2.497 9 N HA 0.024 4.764 4.740 0.000 0.000 0.284 9 N C -0.738 174.784 175.510 0.020 0.000 1.459 9 N CA -0.467 52.572 53.050 -0.020 0.000 0.899 9 N CB 0.301 38.717 38.487 -0.119 0.000 1.316 9 N HN 0.103 nan 8.380 nan 0.000 0.500 10 K N 0.879 121.312 120.400 0.056 0.000 2.414 10 K HA 0.119 4.439 4.320 0.000 0.000 0.272 10 K C 0.172 176.623 176.600 -0.248 0.000 0.993 10 K CA 0.335 56.559 56.287 -0.106 0.000 0.964 10 K CB 0.841 33.268 32.500 -0.121 0.000 0.925 10 K HN 0.221 nan 8.250 nan 0.000 0.487 11 M N 1.514 120.815 119.600 -0.498 0.000 2.761 11 M HA 0.400 4.881 4.480 0.000 0.000 0.305 11 M C -0.333 175.506 176.300 -0.768 0.000 1.235 11 M CA -0.595 54.467 55.300 -0.395 0.000 0.850 11 M CB 0.988 33.539 32.600 -0.082 0.000 1.744 11 M HN 0.437 nan 8.290 nan 0.000 0.480 12 F N 0.078 120.058 119.950 0.051 0.000 2.556 12 F HA 0.271 4.798 4.527 0.000 0.000 0.384 12 F C 0.511 176.326 175.800 0.026 0.000 1.493 12 F CA -0.290 57.728 58.000 0.030 0.000 1.119 12 F CB 0.470 39.496 39.000 0.044 0.000 1.280 12 F HN 0.512 nan 8.300 nan 0.000 0.525 13 E N -0.888 119.378 120.200 0.109 0.000 3.295 13 E HA -0.219 4.131 4.350 0.000 0.000 0.276 13 E C -0.045 176.594 176.600 0.064 0.000 1.444 13 E CA 1.026 57.456 56.400 0.050 0.000 1.960 13 E CB -1.052 28.628 29.700 -0.034 0.000 1.995 13 E HN 0.200 nan 8.360 nan 0.000 0.507 14 T N 1.055 115.571 114.554 -0.063 0.000 2.831 14 T HA 0.220 4.571 4.350 0.000 0.000 0.291 14 T C 0.925 175.518 174.700 -0.177 0.000 0.981 14 T CA 1.328 63.271 62.100 -0.262 0.000 1.174 14 T CB -0.605 67.953 68.868 -0.516 0.000 0.929 14 T HN 0.444 nan 8.240 nan 0.000 0.532 15 F N 0.057 120.071 119.950 0.107 0.000 2.411 15 F HA -0.316 4.211 4.527 0.000 0.000 0.393 15 F C 2.002 177.882 175.800 0.134 0.000 0.576 15 F CA 0.410 58.456 58.000 0.076 0.000 1.609 15 F CB -2.195 36.783 39.000 -0.036 0.000 2.186 15 F HN 0.645 nan 8.300 nan 0.000 0.274 16 S N -0.920 114.983 115.700 0.339 0.000 2.507 16 S HA -0.108 4.362 4.470 0.000 0.000 0.235 16 S C 0.868 175.572 174.600 0.172 0.000 0.988 16 S CA 1.137 59.489 58.200 0.253 0.000 0.944 16 S CB -0.395 62.947 63.200 0.236 0.000 0.762 16 S HN 0.543 nan 8.310 nan 0.000 0.526 17 Y N 1.329 121.732 120.300 0.172 0.000 2.457 17 Y HA 0.484 5.035 4.550 0.000 0.000 0.263 17 Y C 0.824 176.814 175.900 0.150 0.000 1.164 17 Y CA -0.638 57.568 58.100 0.175 0.000 1.274 17 Y CB -0.070 38.477 38.460 0.144 0.000 1.097 17 Y HN 0.202 nan 8.280 nan 0.000 0.523 18 L N 0.483 121.853 121.223 0.246 0.000 2.400 18 L HA 0.398 4.739 4.340 0.000 0.000 0.264 18 L C -1.955 174.969 176.870 0.090 0.000 1.061 18 L CA -2.260 52.666 54.840 0.143 0.000 0.799 18 L CB 0.371 42.482 42.059 0.088 0.000 1.240 18 L HN -0.135 nan 8.230 nan 0.000 0.461 19 P HA 0.106 nan 4.420 nan 0.000 0.268 19 P C -2.476 174.834 177.300 0.016 0.000 1.208 19 P CA -0.749 62.370 63.100 0.032 0.000 0.777 19 P CB -0.464 31.242 31.700 0.010 0.000 0.875 20 P HA 0.026 nan 4.420 nan 0.000 0.265 20 P C -0.402 176.888 177.300 -0.017 0.000 1.187 20 P CA 0.383 63.492 63.100 0.015 0.000 0.766 20 P CB 0.230 31.946 31.700 0.027 0.000 0.820 21 L N 2.424 123.630 121.223 -0.029 0.000 2.360 21 L HA 0.172 4.512 4.340 0.000 0.000 0.276 21 L C 1.427 178.273 176.870 -0.039 0.000 1.121 21 L CA -0.360 54.434 54.840 -0.077 0.000 0.845 21 L CB 0.080 42.068 42.059 -0.119 0.000 1.143 21 L HN 0.471 nan 8.230 nan 0.000 0.452 22 T N -1.960 112.562 114.554 -0.052 0.000 2.766 22 T HA 0.051 4.401 4.350 0.000 0.000 0.295 22 T C 0.812 175.500 174.700 -0.019 0.000 1.024 22 T CA -0.762 61.320 62.100 -0.030 0.000 1.018 22 T CB 1.018 69.865 68.868 -0.035 0.000 1.002 22 T HN 0.500 nan 8.240 nan 0.000 0.532 23 D N -0.032 120.365 120.400 -0.006 0.000 2.123 23 D HA -0.119 4.521 4.640 0.000 0.000 0.196 23 D C 1.866 178.168 176.300 0.002 0.000 0.992 23 D CA 1.500 55.504 54.000 0.006 0.000 0.833 23 D CB -0.252 40.551 40.800 0.005 0.000 0.954 23 D HN 0.868 nan 8.370 nan 0.000 0.455 24 E N 0.204 120.397 120.200 -0.012 0.000 2.110 24 E HA -0.191 4.160 4.350 0.000 0.000 0.193 24 E C 1.948 178.528 176.600 -0.034 0.000 0.988 24 E CA 0.808 57.197 56.400 -0.018 0.000 0.804 24 E CB 0.121 29.807 29.700 -0.023 0.000 0.745 24 E HN 0.323 nan 8.360 nan 0.000 0.458 25 Q N 0.065 119.827 119.800 -0.063 0.000 2.079 25 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 25 Q C 2.292 178.223 176.000 -0.114 0.000 0.974 25 Q CA 1.323 57.053 55.803 -0.122 0.000 0.840 25 Q CB -0.012 28.620 28.738 -0.177 0.000 0.898 25 Q HN 0.375 nan 8.270 nan 0.000 0.430 26 I N 0.564 121.110 120.570 -0.040 0.000 2.179 26 I HA -0.288 3.882 4.170 0.000 0.000 0.242 26 I C 2.402 178.586 176.117 0.111 0.000 1.088 26 I CA 1.028 62.375 61.300 0.079 0.000 1.357 26 I CB -0.403 37.691 38.000 0.157 0.000 1.051 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 A N 0.702 123.560 122.820 0.063 0.000 1.933 27 A HA -0.174 4.146 4.320 0.000 0.000 0.218 27 A C 2.530 180.152 177.584 0.064 0.000 1.175 27 A CA 1.882 53.957 52.037 0.064 0.000 0.628 27 A CB -0.809 18.213 19.000 0.037 0.000 0.814 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 A N -1.187 121.651 122.820 0.029 0.000 1.930 28 A HA -0.158 4.162 4.320 0.000 0.000 0.217 28 A C 2.106 179.738 177.584 0.080 0.000 1.175 28 A CA 1.588 53.641 52.037 0.026 0.000 0.627 28 A CB -0.411 18.569 19.000 -0.033 0.000 0.815 28 A HN 0.486 nan 8.150 nan 0.000 0.443 29 Q N -0.217 119.635 119.800 0.086 0.000 2.124 29 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 29 Q C 2.313 178.511 176.000 0.329 0.000 0.977 29 Q CA 1.547 57.482 55.803 0.220 0.000 0.850 29 Q CB -0.827 28.049 28.738 0.230 0.000 0.901 29 Q HN 0.491 nan 8.270 nan 0.000 0.429 30 V N 1.905 121.973 119.914 0.256 0.000 2.343 30 V HA -0.228 3.893 4.120 0.000 0.000 0.247 30 V C 1.720 177.909 176.094 0.159 0.000 1.051 30 V CA 1.903 64.324 62.300 0.203 0.000 1.036 30 V CB -0.544 31.367 31.823 0.147 0.000 0.654 30 V HN 0.236 nan 8.190 nan 0.000 0.451 31 D N -0.974 119.509 120.400 0.138 0.000 2.149 31 D HA -0.204 4.436 4.640 0.000 0.000 0.198 31 D C 1.941 178.315 176.300 0.124 0.000 0.990 31 D CA 1.404 55.466 54.000 0.103 0.000 0.839 31 D CB -0.279 40.572 40.800 0.085 0.000 0.948 31 D HN 0.536 nan 8.370 nan 0.000 0.460 32 Y N 1.412 121.741 120.300 0.049 0.000 2.145 32 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 32 Y C 2.248 178.143 175.900 -0.007 0.000 1.145 32 Y CA 1.003 59.125 58.100 0.037 0.000 1.148 32 Y CB -0.491 38.049 38.460 0.133 0.000 0.981 32 Y HN -0.082 nan 8.280 nan 0.000 0.507 33 I N -1.330 119.327 120.570 0.145 0.000 2.127 33 I HA -0.360 3.810 4.170 0.000 0.000 0.241 33 I C 2.273 178.330 176.117 -0.100 0.000 1.075 33 I CA 1.572 62.945 61.300 0.123 0.000 1.334 33 I CB -0.703 37.439 38.000 0.237 0.000 1.040 33 I HN 0.040 nan 8.210 nan 0.000 0.405 34 V N 0.939 120.825 119.914 -0.047 0.000 2.295 34 V HA -0.289 3.831 4.120 0.000 0.000 0.246 34 V C 2.696 178.691 176.094 -0.165 0.000 1.049 34 V CA 1.979 64.237 62.300 -0.070 0.000 1.024 34 V CB -1.021 30.795 31.823 -0.011 0.000 0.648 34 V HN 0.516 nan 8.190 nan 0.000 0.447 35 A N 0.029 122.734 122.820 -0.192 0.000 1.978 35 A HA -0.218 4.103 4.320 0.000 0.000 0.220 35 A C 1.935 179.280 177.584 -0.398 0.000 1.170 35 A CA 1.943 53.843 52.037 -0.229 0.000 0.636 35 A CB -0.528 18.373 19.000 -0.165 0.000 0.810 35 A HN 0.631 nan 8.150 nan 0.000 0.448 36 N N -1.168 117.107 118.700 -0.708 0.000 2.280 36 N HA 0.126 4.867 4.740 0.000 0.000 0.192 36 N C 1.040 176.010 175.510 -0.899 0.000 1.109 36 N CA 0.853 53.256 53.050 -1.079 0.000 0.855 36 N CB 0.443 37.572 38.487 -2.264 0.000 0.974 36 N HN 0.606 nan 8.380 nan 0.000 0.482 37 G N 0.655 109.159 108.800 -0.493 0.000 2.153 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 37 G C -0.175 174.712 174.900 -0.023 0.000 0.994 37 G CA -0.127 44.850 45.100 -0.206 0.000 0.698 37 G HN 0.205 nan 8.290 nan 0.000 0.521 38 W N -0.391 120.904 121.300 -0.008 0.000 2.183 38 W HA 0.676 5.336 4.660 0.000 0.000 0.348 38 W C 0.822 177.364 176.519 0.038 0.000 1.257 38 W CA -1.630 55.727 57.345 0.020 0.000 1.324 38 W CB 0.166 29.618 29.460 -0.013 0.000 1.144 38 W HN 0.046 nan 8.180 nan 0.000 0.622 39 I N 4.102 124.865 120.570 0.321 0.000 2.301 39 I HA 0.133 4.303 4.170 0.000 0.000 0.292 39 I C -1.947 174.215 176.117 0.074 0.000 1.046 39 I CA -1.855 59.560 61.300 0.192 0.000 1.282 39 I CB 0.541 38.694 38.000 0.254 0.000 1.409 39 I HN -0.190 nan 8.210 nan 0.000 0.484 40 P HA 0.152 nan 4.420 nan 0.000 0.275 40 P C -0.772 176.489 177.300 -0.065 0.000 1.228 40 P CA -0.380 62.705 63.100 -0.025 0.000 0.786 40 P CB 0.989 32.702 31.700 0.022 0.000 0.927 41 C N 3.376 122.607 119.300 -0.114 0.000 3.082 41 C HA 0.600 5.060 4.460 0.000 0.000 0.324 41 C C -1.438 173.553 174.990 0.001 0.000 1.210 41 C CA -0.531 58.473 59.018 -0.022 0.000 1.366 41 C CB 0.378 28.141 27.740 0.039 0.000 1.756 41 C HN 0.451 nan 8.230 nan 0.000 0.485 42 L N 3.722 125.032 121.223 0.145 0.000 2.334 42 L HA 0.700 5.040 4.340 0.000 0.000 0.276 42 L C -0.242 176.812 176.870 0.306 0.000 1.014 42 L CA -0.146 54.799 54.840 0.175 0.000 0.815 42 L CB 1.693 43.855 42.059 0.171 0.000 1.268 42 L HN 0.677 nan 8.230 nan 0.000 0.428 43 E N 2.449 122.831 120.200 0.303 0.000 2.367 43 E HA 0.628 4.979 4.350 0.000 0.000 0.273 43 E C -1.570 175.366 176.600 0.560 0.000 0.903 43 E CA -0.669 55.973 56.400 0.403 0.000 0.764 43 E CB 2.982 32.874 29.700 0.321 0.000 1.252 43 E HN 0.384 nan 8.360 nan 0.000 0.446 44 F N -0.572 119.538 119.950 0.265 0.000 2.662 44 F HA 0.924 5.451 4.527 0.000 0.000 0.312 44 F C -1.453 174.135 175.800 -0.354 0.000 1.113 44 F CA -0.995 56.987 58.000 -0.030 0.000 0.951 44 F CB 1.503 40.399 39.000 -0.174 0.000 1.344 44 F HN 0.552 nan 8.300 nan 0.000 0.462 45 A N 1.140 123.598 122.820 -0.603 0.000 2.605 45 A HA 0.458 4.778 4.320 0.000 0.000 0.294 45 A C 0.028 177.362 177.584 -0.417 0.000 1.062 45 A CA -0.629 50.953 52.037 -0.758 0.000 0.682 45 A CB 1.426 19.530 19.000 -1.493 0.000 1.278 45 A HN 0.945 nan 8.150 nan 0.000 0.410 46 E N -0.122 119.860 120.200 -0.364 0.000 2.077 46 E HA -0.112 4.238 4.350 0.000 0.000 0.193 46 E C -0.183 176.167 176.600 -0.417 0.000 0.989 46 E CA 1.539 57.676 56.400 -0.438 0.000 0.800 46 E CB -0.061 29.243 29.700 -0.660 0.000 0.746 46 E HN 0.757 nan 8.360 nan 0.000 0.452 47 H N -1.934 117.131 119.070 -0.008 0.000 2.747 47 H HA 0.330 4.886 4.556 0.000 0.000 0.371 47 H C -1.108 174.104 175.328 -0.192 0.000 1.161 47 H CA -0.725 55.356 56.048 0.054 0.000 1.167 47 H CB 2.050 31.839 29.762 0.046 0.000 1.732 47 H HN -0.172 nan 8.280 nan 0.000 0.544 48 S N 2.112 117.741 115.700 -0.118 0.000 2.669 48 S HA 0.353 4.823 4.470 0.000 0.000 0.315 48 S C -1.239 173.408 174.600 0.079 0.000 1.106 48 S CA -0.814 57.343 58.200 -0.072 0.000 1.107 48 S CB -0.149 62.834 63.200 -0.363 0.000 0.990 48 S HN 0.585 nan 8.310 nan 0.000 0.471 49 N N 5.366 124.130 118.700 0.106 0.000 2.284 49 N HA 0.388 5.128 4.740 0.000 0.000 0.300 49 N C -1.941 173.551 175.510 -0.030 0.000 1.047 49 N CA -1.562 51.506 53.050 0.030 0.000 0.821 49 N CB 2.047 40.547 38.487 0.021 0.000 1.337 49 N HN 0.362 nan 8.380 nan 0.000 0.482 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 0.408 177.551 177.300 -0.261 0.000 1.148 50 P CA 1.387 64.393 63.100 -0.158 0.000 0.822 50 P CB 0.578 32.198 31.700 -0.133 0.000 0.784 51 E N -0.405 119.669 120.200 -0.210 0.000 2.347 51 E HA -0.045 4.305 4.350 0.000 0.000 0.196 51 E C 0.824 177.203 176.600 -0.367 0.000 1.008 51 E CA 0.578 56.816 56.400 -0.270 0.000 0.852 51 E CB -0.348 29.286 29.700 -0.109 0.000 0.783 51 E HN 0.347 nan 8.360 nan 0.000 0.505 52 E N 0.057 120.117 120.200 -0.233 0.000 2.044 52 E HA 0.074 4.424 4.350 0.000 0.000 0.282 52 E C -0.062 176.444 176.600 -0.156 0.000 1.031 52 E CA -0.216 56.136 56.400 -0.081 0.000 0.824 52 E CB 0.427 30.186 29.700 0.099 0.000 1.076 52 E HN 0.152 nan 8.360 nan 0.000 0.395 53 F N 1.971 121.878 119.950 -0.072 0.000 2.084 53 F HA -0.129 4.398 4.527 0.000 0.000 0.296 53 F C 0.848 176.462 175.800 -0.310 0.000 1.111 53 F CA 0.983 58.814 58.000 -0.282 0.000 1.224 53 F CB -0.188 38.516 39.000 -0.495 0.000 0.991 53 F HN 0.428 nan 8.300 nan 0.000 0.471 54 Y N -1.158 119.296 120.300 0.256 0.000 2.323 54 Y HA 0.245 4.795 4.550 0.000 0.000 0.331 54 Y C -0.124 175.977 175.900 0.335 0.000 1.092 54 Y CA -1.562 56.656 58.100 0.196 0.000 1.150 54 Y CB 0.367 38.914 38.460 0.145 0.000 1.200 54 Y HN -0.120 nan 8.280 nan 0.000 0.472 55 W N 0.267 121.644 121.300 0.128 0.000 2.767 55 W HA 0.491 5.151 4.660 0.000 0.000 0.375 55 W C -0.371 176.079 176.519 -0.114 0.000 1.461 55 W CA -1.469 55.858 57.345 -0.030 0.000 1.415 55 W CB 0.482 29.904 29.460 -0.062 0.000 1.581 55 W HN 0.186 nan 8.180 nan 0.000 0.672 56 T N 2.472 116.924 114.554 -0.171 0.000 2.817 56 T HA 0.271 4.621 4.350 0.000 0.000 0.293 56 T C 0.141 174.690 174.700 -0.253 0.000 0.964 56 T CA -0.503 61.360 62.100 -0.396 0.000 1.085 56 T CB 0.396 68.715 68.868 -0.915 0.000 0.921 56 T HN 0.210 nan 8.240 nan 0.000 0.502 57 M N 4.366 123.964 119.600 -0.004 0.000 2.219 57 M HA 0.159 4.639 4.480 0.000 0.000 0.353 57 M C -0.338 176.172 176.300 0.351 0.000 1.304 57 M CA -0.392 55.013 55.300 0.175 0.000 1.115 57 M CB 0.467 33.147 32.600 0.133 0.000 1.664 57 M HN 0.700 nan 8.290 nan 0.000 0.459 58 W N 8.845 130.334 121.300 0.315 0.000 2.437 58 W HA 0.176 4.836 4.660 0.000 0.000 0.312 58 W C -0.108 176.524 176.519 0.189 0.000 1.242 58 W CA -0.188 57.358 57.345 0.335 0.000 1.340 58 W CB 0.407 30.028 29.460 0.269 0.000 1.327 58 W HN 0.909 nan 8.180 nan 0.000 0.476 59 K N 1.909 122.095 120.400 -0.357 0.000 1.751 59 K HA -0.306 4.015 4.320 0.000 0.000 0.134 59 K C -0.343 176.220 176.600 -0.062 0.000 1.167 59 K CA 1.422 57.529 56.287 -0.301 0.000 0.330 59 K CB -1.379 30.870 32.500 -0.419 0.000 0.663 59 K HN 0.527 nan 8.250 nan 0.000 0.817 60 L N 1.129 122.338 121.223 -0.024 0.000 2.350 60 L HA 0.483 4.823 4.340 0.000 0.000 0.260 60 L C -2.444 174.400 176.870 -0.042 0.000 1.015 60 L CA -2.306 52.545 54.840 0.019 0.000 0.821 60 L CB 1.918 44.020 42.059 0.071 0.000 1.370 60 L HN 0.314 nan 8.230 nan 0.000 0.416 61 P HA 0.097 nan 4.420 nan 0.000 0.267 61 P C -0.639 176.315 177.300 -0.576 0.000 1.200 61 P CA 0.204 63.083 63.100 -0.369 0.000 0.772 61 P CB 0.341 31.669 31.700 -0.620 0.000 0.855 62 M N 2.644 122.062 119.600 -0.303 0.000 3.586 62 M HA 0.206 4.686 4.480 0.000 0.000 0.225 62 M C -0.489 175.753 176.300 -0.098 0.000 1.428 62 M CA -0.181 55.037 55.300 -0.135 0.000 1.613 62 M CB -0.854 31.740 32.600 -0.010 0.000 1.063 62 M HN 0.178 nan 8.290 nan 0.000 0.593 63 F N 0.955 120.966 119.950 0.103 0.000 2.578 63 F HA 0.276 4.803 4.527 0.000 0.000 0.376 63 F C 1.615 177.458 175.800 0.071 0.000 1.085 63 F CA 1.015 59.068 58.000 0.090 0.000 1.260 63 F CB -0.001 39.041 39.000 0.070 0.000 1.095 63 F HN 0.781 nan 8.300 nan 0.000 0.573 64 G N 1.056 110.006 108.800 0.249 0.000 2.184 64 G HA2 -0.342 3.619 3.960 0.000 0.000 0.264 64 G HA3 -0.342 3.619 3.960 0.000 0.000 0.264 64 G C 0.290 175.254 174.900 0.106 0.000 0.975 64 G CA -0.148 45.044 45.100 0.153 0.000 0.642 64 G HN 0.954 nan 8.290 nan 0.000 0.536 65 C N 1.642 121.001 119.300 0.099 0.000 2.627 65 C HA 0.640 5.100 4.460 0.000 0.000 0.404 65 C C 1.617 176.642 174.990 0.057 0.000 1.340 65 C CA -0.057 59.003 59.018 0.070 0.000 1.758 65 C CB -0.434 27.343 27.740 0.062 0.000 2.501 65 C HN 0.466 nan 8.230 nan 0.000 0.588 66 R N 2.690 123.216 120.500 0.044 0.000 2.613 66 R HA 0.188 4.528 4.340 0.000 0.000 0.361 66 R C -0.696 175.619 176.300 0.025 0.000 1.072 66 R CA -0.140 55.977 56.100 0.028 0.000 1.089 66 R CB 0.183 30.494 30.300 0.020 0.000 1.343 66 R HN 0.708 nan 8.270 nan 0.000 0.571 67 D N 1.124 121.544 120.400 0.034 0.000 2.454 67 D HA 0.175 4.815 4.640 0.000 0.000 0.247 67 D C -1.623 174.700 176.300 0.039 0.000 1.129 67 D CA -2.374 51.646 54.000 0.033 0.000 0.877 67 D CB 1.870 42.691 40.800 0.035 0.000 1.082 67 D HN -0.130 nan 8.370 nan 0.000 0.537 68 P HA -0.166 nan 4.420 nan 0.000 0.218 68 P C 1.592 178.919 177.300 0.045 0.000 1.148 68 P CA 0.772 63.900 63.100 0.047 0.000 0.822 68 P CB 0.269 31.996 31.700 0.046 0.000 0.784 69 M N -0.411 119.212 119.600 0.038 0.000 2.175 69 M HA -0.115 4.365 4.480 0.000 0.000 0.264 69 M C 2.341 178.665 176.300 0.039 0.000 1.063 69 M CA 1.446 56.767 55.300 0.035 0.000 1.119 69 M CB -1.761 30.857 32.600 0.029 0.000 1.377 69 M HN 0.079 nan 8.290 nan 0.000 0.415 70 Q N -0.167 119.659 119.800 0.044 0.000 2.084 70 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 70 Q C 2.095 178.130 176.000 0.059 0.000 0.978 70 Q CA 1.526 57.361 55.803 0.052 0.000 0.844 70 Q CB 0.126 28.896 28.738 0.054 0.000 0.898 70 Q HN 0.333 nan 8.270 nan 0.000 0.426 71 V N 1.004 120.952 119.914 0.056 0.000 2.295 71 V HA -0.289 3.831 4.120 0.000 0.000 0.246 71 V C 2.273 178.394 176.094 0.046 0.000 1.049 71 V CA 1.552 63.886 62.300 0.057 0.000 1.024 71 V CB -0.542 31.316 31.823 0.058 0.000 0.648 71 V HN 0.366 nan 8.190 nan 0.000 0.447 72 L N -0.653 120.595 121.223 0.043 0.000 2.083 72 L HA -0.169 4.171 4.340 0.000 0.000 0.209 72 L C 2.776 179.657 176.870 0.018 0.000 1.083 72 L CA 1.609 56.468 54.840 0.032 0.000 0.752 72 L CB -0.590 41.490 42.059 0.034 0.000 0.899 72 L HN 0.217 nan 8.230 nan 0.000 0.433 73 R N -0.417 120.100 120.500 0.030 0.000 2.092 73 R HA -0.128 4.212 4.340 0.000 0.000 0.231 73 R C 2.208 178.529 176.300 0.035 0.000 1.119 73 R CA 0.900 57.018 56.100 0.030 0.000 0.970 73 R CB -0.132 30.194 30.300 0.043 0.000 0.864 73 R HN 0.316 nan 8.270 nan 0.000 0.440 74 E N 0.770 121.005 120.200 0.058 0.000 2.106 74 E HA -0.120 4.230 4.350 0.000 0.000 0.192 74 E C 2.029 178.576 176.600 -0.089 0.000 0.984 74 E CA 0.826 57.277 56.400 0.085 0.000 0.806 74 E CB -0.123 29.686 29.700 0.181 0.000 0.750 74 E HN 0.355 nan 8.360 nan 0.000 0.458 75 I N 0.519 121.040 120.570 -0.081 0.000 2.151 75 I HA -0.297 3.873 4.170 0.000 0.000 0.243 75 I C 2.404 178.413 176.117 -0.179 0.000 1.080 75 I CA 0.984 62.200 61.300 -0.140 0.000 1.339 75 I CB -0.427 37.535 38.000 -0.063 0.000 1.039 75 I HN -0.052 nan 8.210 nan 0.000 0.409 76 V N 0.959 120.808 119.914 -0.108 0.000 2.295 76 V HA -0.320 3.801 4.120 0.000 0.000 0.246 76 V C 2.705 178.710 176.094 -0.148 0.000 1.049 76 V CA 2.099 64.338 62.300 -0.102 0.000 1.024 76 V CB -1.065 30.730 31.823 -0.048 0.000 0.648 76 V HN 0.524 nan 8.190 nan 0.000 0.447 77 A N -1.107 121.636 122.820 -0.128 0.000 1.902 77 A HA -0.290 4.030 4.320 0.000 0.000 0.217 77 A C 2.431 179.745 177.584 -0.450 0.000 1.181 77 A CA 2.111 54.085 52.037 -0.105 0.000 0.623 77 A CB -1.211 17.875 19.000 0.143 0.000 0.818 77 A HN 0.616 nan 8.150 nan 0.000 0.443 78 C N -0.047 118.677 119.300 -0.959 0.000 2.432 78 C HA -0.118 4.342 4.460 0.000 0.000 0.277 78 C C 3.221 177.757 174.990 -0.757 0.000 1.249 78 C CA 2.368 60.386 59.018 -1.667 0.000 1.725 78 C CB -1.436 25.342 27.740 -1.603 0.000 2.028 78 C HN 0.745 nan 8.230 nan 0.000 0.477 79 T N -1.236 113.048 114.554 -0.450 0.000 2.915 79 T HA -0.178 4.172 4.350 0.000 0.000 0.269 79 T C 1.898 176.471 174.700 -0.211 0.000 1.071 79 T CA 1.716 63.662 62.100 -0.256 0.000 1.132 79 T CB -0.517 68.246 68.868 -0.175 0.000 0.878 79 T HN 0.729 nan 8.240 nan 0.000 0.479 80 K N 1.404 121.672 120.400 -0.221 0.000 2.057 80 K HA 0.108 4.428 4.320 0.000 0.000 0.206 80 K C 2.569 179.041 176.600 -0.215 0.000 1.050 80 K CA 1.086 57.270 56.287 -0.170 0.000 0.935 80 K CB -0.512 31.915 32.500 -0.122 0.000 0.715 80 K HN 0.407 nan 8.250 nan 0.000 0.439 81 A N 0.125 122.775 122.820 -0.284 0.000 2.014 81 A HA 0.009 4.329 4.320 0.000 0.000 0.218 81 A C 0.454 177.561 177.584 -0.794 0.000 1.163 81 A CA 0.765 52.539 52.037 -0.439 0.000 0.652 81 A CB -0.026 18.820 19.000 -0.256 0.000 0.808 81 A HN 0.283 nan 8.150 nan 0.000 0.449 82 F N -0.572 119.213 119.950 -0.274 0.000 2.622 82 F HA 0.308 4.835 4.527 0.000 0.000 0.338 82 F C -1.830 173.846 175.800 -0.207 0.000 1.334 82 F CA -1.682 56.171 58.000 -0.246 0.000 1.179 82 F CB 1.670 40.441 39.000 -0.381 0.000 1.471 82 F HN 0.054 nan 8.300 nan 0.000 0.576 83 P HA -0.066 nan 4.420 nan 0.000 0.233 83 P C 0.317 177.574 177.300 -0.071 0.000 1.167 83 P CA 1.205 64.257 63.100 -0.080 0.000 0.770 83 P CB 0.480 32.127 31.700 -0.088 0.000 0.837 84 D N -0.798 119.574 120.400 -0.046 0.000 2.398 84 D HA 0.207 4.848 4.640 0.000 0.000 0.210 84 D C 0.862 177.085 176.300 -0.129 0.000 1.094 84 D CA -0.009 53.944 54.000 -0.078 0.000 0.839 84 D CB 0.611 41.383 40.800 -0.047 0.000 0.963 84 D HN 0.108 nan 8.370 nan 0.000 0.506 85 A N 0.197 122.963 122.820 -0.089 0.000 2.279 85 A HA 0.435 4.756 4.320 0.000 0.000 0.303 85 A C -0.622 176.822 177.584 -0.233 0.000 1.108 85 A CA -0.419 51.544 52.037 -0.123 0.000 0.830 85 A CB 0.357 19.363 19.000 0.010 0.000 1.106 85 A HN -0.011 nan 8.150 nan 0.000 0.493 86 Y N 0.136 120.295 120.300 -0.234 0.000 2.425 86 Y HA 0.390 4.941 4.550 0.000 0.000 0.331 86 Y C 0.304 176.134 175.900 -0.117 0.000 1.157 86 Y CA 0.584 58.545 58.100 -0.233 0.000 1.372 86 Y CB 0.844 39.050 38.460 -0.424 0.000 1.253 86 Y HN 0.296 nan 8.280 nan 0.000 0.536 87 V N 4.715 124.749 119.914 0.201 0.000 2.686 87 V HA 0.549 4.669 4.120 0.000 0.000 0.306 87 V C -0.719 175.530 176.094 0.260 0.000 1.065 87 V CA -1.179 61.259 62.300 0.232 0.000 0.894 87 V CB 1.977 33.826 31.823 0.044 0.000 1.004 87 V HN 0.783 nan 8.190 nan 0.000 0.424 88 R N 3.731 124.403 120.500 0.286 0.000 2.670 88 R HA 0.844 5.184 4.340 0.000 0.000 0.289 88 R C -1.507 174.726 176.300 -0.111 0.000 0.965 88 R CA -0.891 55.235 56.100 0.043 0.000 0.899 88 R CB 2.218 32.501 30.300 -0.029 0.000 1.173 88 R HN 0.521 nan 8.270 nan 0.000 0.456 89 L N 3.522 124.527 121.223 -0.364 0.000 2.276 89 L HA 0.473 4.813 4.340 0.000 0.000 0.286 89 L C -0.495 176.102 176.870 -0.456 0.000 1.061 89 L CA -0.321 54.270 54.840 -0.414 0.000 0.807 89 L CB 1.608 43.324 42.059 -0.573 0.000 1.177 89 L HN 0.672 nan 8.230 nan 0.000 0.429 90 V N 2.312 122.025 119.914 -0.335 0.000 3.126 90 V HA 1.071 5.192 4.120 0.000 0.000 0.314 90 V C -0.651 175.183 176.094 -0.433 0.000 1.138 90 V CA -0.232 61.829 62.300 -0.399 0.000 1.034 90 V CB 1.475 33.009 31.823 -0.482 0.000 1.075 90 V HN 1.158 nan 8.190 nan 0.000 0.442 91 A N 1.269 123.782 122.820 -0.511 0.000 2.520 91 A HA 0.906 5.226 4.320 0.000 0.000 0.298 91 A C -1.543 175.721 177.584 -0.532 0.000 1.051 91 A CA -0.401 51.395 52.037 -0.401 0.000 0.690 91 A CB 1.450 20.432 19.000 -0.031 0.000 1.281 91 A HN 0.851 nan 8.150 nan 0.000 0.402 92 F N 1.027 120.954 119.950 -0.037 0.000 2.480 92 F HA 0.511 5.038 4.527 0.000 0.000 0.329 92 F C 0.179 175.945 175.800 -0.056 0.000 1.091 92 F CA -0.726 57.234 58.000 -0.067 0.000 0.972 92 F CB 1.911 40.916 39.000 0.009 0.000 1.150 92 F HN 0.548 nan 8.300 nan 0.000 0.467 93 D N 2.075 122.515 120.400 0.067 0.000 2.349 93 D HA 0.087 4.727 4.640 0.000 0.000 0.232 93 D C 0.590 176.972 176.300 0.136 0.000 1.071 93 D CA -0.324 53.724 54.000 0.080 0.000 0.832 93 D CB 0.712 41.450 40.800 -0.103 0.000 1.086 93 D HN 0.596 nan 8.370 nan 0.000 0.504 94 N N 3.474 122.279 118.700 0.175 0.000 2.494 94 N HA -0.143 4.597 4.740 0.000 0.000 0.182 94 N C 0.812 176.370 175.510 0.081 0.000 1.076 94 N CA 0.575 53.697 53.050 0.120 0.000 0.908 94 N CB 0.210 38.777 38.487 0.133 0.000 0.967 94 N HN 0.363 nan 8.380 nan 0.000 0.449 95 Q N 1.072 120.928 119.800 0.093 0.000 2.062 95 Q HA 0.091 4.431 4.340 0.000 0.000 0.196 95 Q C 1.364 177.393 176.000 0.049 0.000 0.967 95 Q CA 1.210 57.055 55.803 0.070 0.000 0.832 95 Q CB -0.129 28.660 28.738 0.086 0.000 0.899 95 Q HN 0.434 nan 8.270 nan 0.000 0.442 96 K N 0.692 121.121 120.400 0.049 0.000 2.426 96 K HA 0.006 4.326 4.320 0.000 0.000 0.193 96 K C 0.042 176.651 176.600 0.016 0.000 1.028 96 K CA -0.058 56.245 56.287 0.026 0.000 1.047 96 K CB 0.206 32.716 32.500 0.017 0.000 0.821 96 K HN 0.159 nan 8.250 nan 0.000 0.513 97 Q N 0.823 120.637 119.800 0.024 0.000 2.448 97 Q HA -0.206 4.134 4.340 0.000 0.000 0.356 97 Q C -1.621 174.383 176.000 0.007 0.000 1.430 97 Q CA 0.193 56.003 55.803 0.011 0.000 1.011 97 Q CB -0.929 27.804 28.738 -0.008 0.000 1.203 97 Q HN 0.104 nan 8.270 nan 0.000 0.351 98 V N 1.437 121.371 119.914 0.034 0.000 3.147 98 V HA 0.283 4.404 4.120 0.000 0.000 0.299 98 V C -1.072 175.089 176.094 0.112 0.000 1.302 98 V CA -0.521 61.806 62.300 0.046 0.000 1.015 98 V CB 2.180 34.000 31.823 -0.005 0.000 1.086 98 V HN 0.525 nan 8.190 nan 0.000 0.437 99 Q N 2.816 122.716 119.800 0.167 0.000 2.311 99 Q HA 0.269 4.609 4.340 0.000 0.000 0.272 99 Q C 0.119 176.031 176.000 -0.146 0.000 1.012 99 Q CA 0.500 56.350 55.803 0.078 0.000 0.891 99 Q CB 1.070 29.839 28.738 0.052 0.000 1.201 99 Q HN 0.765 nan 8.270 nan 0.000 0.391 100 I N 4.065 124.441 120.570 -0.323 0.000 4.187 100 I HA 0.162 4.332 4.170 0.000 0.000 0.326 100 I C -0.294 175.581 176.117 -0.404 0.000 1.302 100 I CA 0.091 61.097 61.300 -0.490 0.000 1.196 100 I CB 0.673 38.069 38.000 -1.007 0.000 1.095 100 I HN 0.797 nan 8.210 nan 0.000 0.411 101 M N -1.128 118.297 119.600 -0.293 0.000 2.721 101 M HA 0.786 5.266 4.480 0.000 0.000 0.271 101 M C -0.967 175.257 176.300 -0.127 0.000 1.259 101 M CA -0.408 54.825 55.300 -0.111 0.000 0.835 101 M CB 1.963 34.614 32.600 0.086 0.000 1.689 101 M HN -0.180 nan 8.290 nan 0.000 0.470 102 G N 1.617 110.397 108.800 -0.033 0.000 2.433 102 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 102 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 102 G C -1.933 172.979 174.900 0.020 0.000 1.627 102 G CA -0.529 44.493 45.100 -0.130 0.000 0.893 102 G HN 1.673 nan 8.290 nan 0.000 0.648 103 F N 0.193 120.123 119.950 -0.034 0.000 2.703 103 F HA 0.761 5.288 4.527 0.000 0.000 0.308 103 F C -1.388 174.454 175.800 0.071 0.000 1.126 103 F CA -1.664 56.356 58.000 0.032 0.000 0.959 103 F CB 0.932 40.041 39.000 0.182 0.000 1.297 103 F HN 0.482 nan 8.300 nan 0.000 0.441 104 L N 2.439 123.819 121.223 0.262 0.000 2.453 104 L HA 0.342 4.682 4.340 0.000 0.000 0.272 104 L C 0.921 177.930 176.870 0.232 0.000 1.182 104 L CA 0.223 55.178 54.840 0.192 0.000 0.858 104 L CB 1.465 43.619 42.059 0.159 0.000 1.120 104 L HN 0.784 nan 8.230 nan 0.000 0.474 105 V N 0.344 120.325 119.914 0.112 0.000 3.556 105 V HA 0.373 4.494 4.120 0.000 0.000 0.287 105 V C 0.188 176.304 176.094 0.038 0.000 1.422 105 V CA -0.127 62.237 62.300 0.106 0.000 1.038 105 V CB -0.107 31.746 31.823 0.051 0.000 0.850 105 V HN 0.811 nan 8.190 nan 0.000 0.437 106 Q N 0.735 120.543 119.800 0.013 0.000 2.352 106 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 106 Q C -1.464 174.459 176.000 -0.127 0.000 1.006 106 Q CA -0.631 55.137 55.803 -0.058 0.000 0.880 106 Q CB 2.681 31.376 28.738 -0.073 0.000 1.392 106 Q HN 0.565 nan 8.270 nan 0.000 0.401 107 R N 2.382 122.737 120.500 -0.242 0.000 2.873 107 R HA 0.623 4.963 4.340 0.000 0.000 0.264 107 R C -2.532 173.499 176.300 -0.448 0.000 1.026 107 R CA -2.081 53.714 56.100 -0.509 0.000 1.002 107 R CB 1.208 31.229 30.300 -0.465 0.000 1.174 107 R HN 0.407 nan 8.270 nan 0.000 0.488 108 P HA 0.014 nan 4.420 nan 0.000 0.269 108 P C -0.088 177.127 177.300 -0.141 0.000 1.209 108 P CA -0.149 62.756 63.100 -0.324 0.000 0.776 108 P CB 0.647 32.148 31.700 -0.331 0.000 0.876 109 K N 0.912 121.262 120.400 -0.083 0.000 2.228 109 K HA -0.038 4.282 4.320 0.000 0.000 0.202 109 K C 1.494 178.084 176.600 -0.016 0.000 1.051 109 K CA 1.522 57.791 56.287 -0.030 0.000 0.960 109 K CB -0.990 31.491 32.500 -0.032 0.000 0.743 109 K HN 0.568 nan 8.250 nan 0.000 0.458 110 T N -0.386 114.154 114.554 -0.023 0.000 3.113 110 T HA 0.134 4.484 4.350 0.000 0.000 0.263 110 T C 0.939 175.646 174.700 0.013 0.000 1.143 110 T CA 0.109 62.205 62.100 -0.007 0.000 1.090 110 T CB -0.141 68.727 68.868 -0.000 0.000 0.922 110 T HN 0.102 nan 8.240 nan 0.000 0.521 111 A N 2.801 125.643 122.820 0.035 0.000 2.404 111 A HA 0.503 4.823 4.320 0.000 0.000 0.273 111 A C 1.190 178.771 177.584 -0.004 0.000 1.144 111 A CA -0.880 51.219 52.037 0.104 0.000 0.806 111 A CB 0.173 19.315 19.000 0.237 0.000 1.080 111 A HN 0.551 nan 8.150 nan 0.000 0.509 112 R N 2.389 122.867 120.500 -0.037 0.000 2.629 112 R HA 0.093 4.433 4.340 0.000 0.000 0.408 112 R C -0.920 175.308 176.300 -0.121 0.000 1.057 112 R CA 0.242 56.239 56.100 -0.173 0.000 1.119 112 R CB 0.077 30.307 30.300 -0.118 0.000 1.403 112 R HN 0.657 nan 8.270 nan 0.000 0.576 113 D N 0.870 121.291 120.400 0.036 0.000 2.328 113 D HA 0.008 4.648 4.640 0.000 0.000 0.221 113 D C 0.300 176.735 176.300 0.226 0.000 1.072 113 D CA -0.264 53.818 54.000 0.137 0.000 0.850 113 D CB -0.229 40.707 40.800 0.226 0.000 0.922 113 D HN 0.332 nan 8.370 nan 0.000 0.516 114 F N -1.145 118.881 119.950 0.127 0.000 2.593 114 F HA 0.700 5.227 4.527 0.000 0.000 0.320 114 F C -0.543 175.276 175.800 0.031 0.000 1.060 114 F CA -1.322 56.744 58.000 0.109 0.000 0.940 114 F CB 1.177 40.331 39.000 0.257 0.000 1.268 114 F HN -0.389 nan 8.300 nan 0.000 0.475 115 Q N 2.472 122.344 119.800 0.119 0.000 2.274 115 Q HA 0.453 4.793 4.340 0.000 0.000 0.260 115 Q C -2.531 173.536 176.000 0.112 0.000 0.974 115 Q CA -2.124 53.667 55.803 -0.020 0.000 0.876 115 Q CB 1.715 30.389 28.738 -0.107 0.000 1.297 115 Q HN 0.469 nan 8.270 nan 0.000 0.446 116 P HA 0.004 nan 4.420 nan 0.000 0.268 116 P C 0.054 177.369 177.300 0.024 0.000 1.208 116 P CA 0.171 63.313 63.100 0.069 0.000 0.777 116 P CB 0.625 32.336 31.700 0.018 0.000 0.875 117 A N 3.511 126.357 122.820 0.043 0.000 1.927 117 A HA -0.263 4.057 4.320 0.000 0.000 0.220 117 A C 1.685 179.271 177.584 0.004 0.000 1.185 117 A CA 2.287 54.343 52.037 0.031 0.000 0.639 117 A CB -1.344 17.690 19.000 0.057 0.000 0.820 117 A HN 0.758 nan 8.150 nan 0.000 0.451 118 N N -1.495 117.205 118.700 -0.000 0.000 2.461 118 N HA -0.026 4.714 4.740 0.000 0.000 0.188 118 N C 0.656 176.141 175.510 -0.042 0.000 1.134 118 N CA 0.640 53.685 53.050 -0.008 0.000 0.878 118 N CB 0.020 38.509 38.487 0.002 0.000 0.972 118 N HN 0.312 nan 8.380 nan 0.000 0.456 119 K N 0.316 120.671 120.400 -0.075 0.000 2.387 119 K HA 0.250 4.570 4.320 0.000 0.000 0.203 119 K C 1.018 177.497 176.600 -0.201 0.000 1.030 119 K CA -0.153 56.068 56.287 -0.109 0.000 1.099 119 K CB 0.673 33.116 32.500 -0.094 0.000 0.863 119 K HN 0.223 nan 8.250 nan 0.000 0.529 120 R N 0.750 121.080 120.500 -0.282 0.000 2.193 120 R HA 0.005 4.345 4.340 0.000 0.000 0.213 120 R C 0.665 176.534 176.300 -0.718 0.000 1.055 120 R CA 0.563 56.289 56.100 -0.623 0.000 0.995 120 R CB 0.261 30.066 30.300 -0.824 0.000 0.893 120 R HN 0.050 nan 8.270 nan 0.000 0.459 121 S N -0.667 114.845 115.700 -0.313 0.000 2.570 121 S HA 0.629 5.099 4.470 0.000 0.000 0.286 121 S C -0.284 174.282 174.600 -0.057 0.000 1.099 121 S CA -0.966 57.163 58.200 -0.118 0.000 0.913 121 S CB 2.228 65.486 63.200 0.097 0.000 1.085 121 S HN -0.018 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.902 119.914 -0.020 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 122 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556