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 1dej_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGSVVEHPEF LKAGKEPGLQ IWRVEKFDLV PVPTCLYGDF FTGDAYVILK DATA SEQUENCE TVQLRNGNLQ YDLHYWLGNE CSQDESGAAA IFTVQLDDYL NGRAVQHREV DATA SEQUENCE QGFESATFLG YFKSGLKYKK GGVASGF 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 G N 1.081 109.881 108.800 0.001 0.000 2.606 2 G HA2 0.753 4.712 3.960 -0.000 0.000 0.262 2 G HA3 0.753 4.712 3.960 -0.000 0.000 0.262 2 G C -0.680 174.223 174.900 0.005 0.000 1.394 2 G CA -0.850 44.252 45.100 0.003 0.000 1.044 2 G HN 0.656 nan 8.290 nan 0.000 0.553 3 S N -0.325 115.381 115.700 0.010 0.000 2.300 3 S HA 0.367 4.836 4.470 -0.000 0.000 0.172 3 S C -0.663 173.952 174.600 0.026 0.000 1.484 3 S CA -0.290 57.916 58.200 0.011 0.000 1.265 3 S CB 0.850 64.055 63.200 0.009 0.000 1.313 3 S HN 0.403 nan 8.310 nan 0.000 0.387 4 V N 2.191 122.123 119.914 0.030 0.000 2.370 4 V HA 0.360 4.480 4.120 -0.000 0.000 0.283 4 V C 0.420 176.545 176.094 0.052 0.000 1.023 4 V CA -0.795 61.546 62.300 0.068 0.000 0.857 4 V CB 1.599 33.462 31.823 0.066 0.000 0.985 4 V HN 0.409 nan 8.190 nan 0.000 0.443 5 V N 4.913 124.852 119.914 0.042 0.000 2.557 5 V HA 0.024 4.144 4.120 -0.000 0.000 0.301 5 V C 1.142 177.184 176.094 -0.087 0.000 1.026 5 V CA 0.453 62.644 62.300 -0.182 0.000 1.137 5 V CB 0.326 31.718 31.823 -0.717 0.000 0.917 5 V HN 1.005 nan 8.190 nan 0.000 0.484 6 E N 1.721 121.852 120.200 -0.115 0.000 2.481 6 E HA 0.069 4.419 4.350 -0.000 0.000 0.198 6 E C 0.633 177.183 176.600 -0.082 0.000 1.027 6 E CA -0.281 56.089 56.400 -0.050 0.000 0.900 6 E CB 0.201 29.883 29.700 -0.030 0.000 0.993 6 E HN 0.735 nan 8.360 nan 0.000 0.482 7 H N 1.894 120.796 119.070 -0.280 0.000 3.140 7 H HA -0.041 4.514 4.556 -0.000 0.000 0.316 7 H C -1.676 173.590 175.328 -0.102 0.000 0.986 7 H CA -0.774 55.135 56.048 -0.232 0.000 1.397 7 H CB 1.062 30.575 29.762 -0.414 0.000 1.377 7 H HN -0.037 nan 8.280 nan 0.000 0.585 8 P HA -0.128 nan 4.420 nan 0.000 0.218 8 P C 1.103 178.519 177.300 0.194 0.000 1.148 8 P CA 1.034 64.155 63.100 0.035 0.000 0.822 8 P CB 0.405 32.081 31.700 -0.040 0.000 0.784 9 E N -1.572 118.879 120.200 0.418 0.000 2.274 9 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 9 E C 1.692 178.368 176.600 0.127 0.000 0.996 9 E CA 0.768 57.354 56.400 0.311 0.000 0.840 9 E CB -0.611 29.200 29.700 0.185 0.000 0.772 9 E HN 0.315 nan 8.360 nan 0.000 0.491 10 F N 0.634 120.442 119.950 -0.237 0.000 2.259 10 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 10 F C 2.213 177.779 175.800 -0.389 0.000 1.088 10 F CA 0.463 58.126 58.000 -0.561 0.000 1.358 10 F CB -0.514 37.907 39.000 -0.964 0.000 1.040 10 F HN -0.040 nan 8.300 nan 0.000 0.505 11 L N -0.392 120.871 121.223 0.065 0.000 2.201 11 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 11 L C 1.992 178.956 176.870 0.158 0.000 1.105 11 L CA 1.259 56.193 54.840 0.156 0.000 0.775 11 L CB -0.464 41.682 42.059 0.146 0.000 0.913 11 L HN 0.068 nan 8.230 nan 0.000 0.440 12 K N 0.159 120.654 120.400 0.158 0.000 2.356 12 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 12 K C 0.900 177.621 176.600 0.202 0.000 1.037 12 K CA 0.097 56.493 56.287 0.181 0.000 1.014 12 K CB 0.171 32.796 32.500 0.209 0.000 0.815 12 K HN 0.153 nan 8.250 nan 0.000 0.507 13 A N 1.278 124.202 122.820 0.175 0.000 2.511 13 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 13 A C 1.140 178.811 177.584 0.144 0.000 1.069 13 A CA 0.691 52.848 52.037 0.199 0.000 0.763 13 A CB -0.528 18.429 19.000 -0.072 0.000 1.001 13 A HN 0.509 nan 8.150 nan 0.000 0.498 14 G N 1.965 110.874 108.800 0.182 0.000 2.283 14 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 14 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 14 G C 0.816 175.886 174.900 0.284 0.000 1.029 14 G CA 0.737 45.989 45.100 0.253 0.000 0.840 14 G HN 0.787 nan 8.290 nan 0.000 0.505 15 K N -0.010 120.507 120.400 0.196 0.000 2.155 15 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 15 K C 1.188 177.867 176.600 0.132 0.000 1.052 15 K CA 1.755 58.139 56.287 0.160 0.000 0.948 15 K CB 0.168 32.743 32.500 0.125 0.000 0.728 15 K HN 0.904 nan 8.250 nan 0.000 0.448 16 E N -0.001 120.269 120.200 0.117 0.000 2.413 16 E HA 0.349 4.698 4.350 -0.000 0.000 0.277 16 E C -2.997 173.639 176.600 0.059 0.000 0.958 16 E CA -2.627 53.816 56.400 0.072 0.000 0.779 16 E CB 1.038 30.765 29.700 0.045 0.000 1.278 16 E HN -0.276 nan 8.360 nan 0.000 0.456 17 P HA 0.225 nan 4.420 nan 0.000 0.264 17 P C -0.105 177.187 177.300 -0.013 0.000 1.183 17 P CA 0.806 63.904 63.100 -0.002 0.000 0.763 17 P CB 0.532 32.220 31.700 -0.021 0.000 0.807 18 G N 1.329 110.108 108.800 -0.035 0.000 2.352 18 G HA2 0.297 4.257 3.960 -0.000 0.000 0.283 18 G HA3 0.297 4.257 3.960 -0.000 0.000 0.283 18 G C -2.413 172.427 174.900 -0.100 0.000 1.308 18 G CA -0.733 44.329 45.100 -0.063 0.000 0.892 18 G HN 0.608 nan 8.290 nan 0.000 0.504 19 L N 0.330 121.495 121.223 -0.097 0.000 2.356 19 L HA 0.806 5.145 4.340 -0.000 0.000 0.277 19 L C -0.287 176.552 176.870 -0.051 0.000 0.996 19 L CA -0.340 54.415 54.840 -0.142 0.000 0.822 19 L CB 1.811 43.739 42.059 -0.218 0.000 1.256 19 L HN 0.675 nan 8.230 nan 0.000 0.413 20 Q N 5.514 125.198 119.800 -0.193 0.000 2.356 20 Q HA 0.709 5.049 4.340 -0.000 0.000 0.270 20 Q C -1.421 174.180 176.000 -0.666 0.000 1.058 20 Q CA -0.520 55.032 55.803 -0.419 0.000 0.802 20 Q CB 3.020 31.399 28.738 -0.598 0.000 1.303 20 Q HN 0.565 nan 8.270 nan 0.000 0.444 21 I N 1.129 121.211 120.570 -0.814 0.000 2.582 21 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 21 I C -1.008 174.854 176.117 -0.425 0.000 1.066 21 I CA -0.771 60.198 61.300 -0.552 0.000 1.053 21 I CB 1.683 39.247 38.000 -0.728 0.000 1.241 21 I HN 0.416 nan 8.210 nan 0.000 0.421 22 W N 4.256 125.652 121.300 0.161 0.000 2.936 22 W HA 0.549 5.208 4.660 -0.001 0.000 0.338 22 W C -0.351 176.286 176.519 0.197 0.000 1.121 22 W CA -0.753 56.674 57.345 0.136 0.000 1.209 22 W CB 2.405 31.882 29.460 0.028 0.000 1.420 22 W HN 0.369 nan 8.180 nan 0.000 0.516 23 R N 1.089 121.756 120.500 0.279 0.000 2.532 23 R HA 0.534 4.874 4.340 -0.000 0.000 0.295 23 R C -0.792 175.526 176.300 0.029 0.000 0.968 23 R CA -0.530 55.536 56.100 -0.058 0.000 0.916 23 R CB 1.758 31.890 30.300 -0.279 0.000 1.124 23 R HN 0.273 nan 8.270 nan 0.000 0.463 24 V N 4.141 124.068 119.914 0.022 0.000 2.521 24 V HA 0.082 4.201 4.120 -0.000 0.000 0.286 24 V C -0.179 175.916 176.094 0.001 0.000 1.034 24 V CA 0.532 62.890 62.300 0.097 0.000 1.045 24 V CB 0.917 32.828 31.823 0.145 0.000 0.974 24 V HN 0.804 nan 8.190 nan 0.000 0.480 25 E N 4.956 125.172 120.200 0.025 0.000 2.373 25 E HA 0.348 4.698 4.350 -0.000 0.000 0.251 25 E C -0.682 175.905 176.600 -0.021 0.000 0.923 25 E CA -0.801 55.588 56.400 -0.018 0.000 0.798 25 E CB 1.147 30.852 29.700 0.010 0.000 1.303 25 E HN 0.604 nan 8.360 nan 0.000 0.412 26 K N 2.211 122.530 120.400 -0.135 0.000 3.451 26 K HA -0.242 4.078 4.320 -0.000 0.000 0.273 26 K C -0.574 176.004 176.600 -0.036 0.000 0.944 26 K CA 0.691 56.855 56.287 -0.204 0.000 0.734 26 K CB -1.633 30.833 32.500 -0.056 0.000 1.437 26 K HN 0.809 nan 8.250 nan 0.000 0.454 27 F N -3.198 116.768 119.950 0.027 0.000 2.840 27 F HA -0.294 4.232 4.527 -0.001 0.000 0.310 27 F C 0.627 176.581 175.800 0.256 0.000 0.688 27 F CA 1.027 59.068 58.000 0.068 0.000 1.286 27 F CB -0.831 38.168 39.000 -0.002 0.000 1.612 27 F HN 0.468 nan 8.300 nan 0.000 0.335 28 D N 0.359 120.986 120.400 0.378 0.000 2.423 28 D HA 0.602 5.242 4.640 -0.000 0.000 0.235 28 D C -1.109 175.232 176.300 0.068 0.000 1.011 28 D CA -0.571 53.599 54.000 0.284 0.000 0.963 28 D CB 1.725 42.645 40.800 0.200 0.000 1.349 28 D HN -0.018 nan 8.370 nan 0.000 0.508 29 L N 2.554 123.589 121.223 -0.313 0.000 2.277 29 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 29 L C -1.360 175.468 176.870 -0.069 0.000 1.028 29 L CA -0.443 54.090 54.840 -0.511 0.000 0.835 29 L CB 0.956 42.273 42.059 -1.236 0.000 1.215 29 L HN 0.171 nan 8.230 nan 0.000 0.425 30 V N 7.320 127.307 119.914 0.122 0.000 2.417 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 30 V C -2.003 174.298 176.094 0.345 0.000 1.024 30 V CA -1.725 60.711 62.300 0.226 0.000 0.861 30 V CB 1.472 33.380 31.823 0.143 0.000 0.985 30 V HN 0.634 nan 8.190 nan 0.000 0.436 31 P HA 0.055 nan 4.420 nan 0.000 0.266 31 P C -0.424 176.961 177.300 0.141 0.000 1.195 31 P CA 0.189 63.406 63.100 0.196 0.000 0.768 31 P CB 0.636 32.419 31.700 0.138 0.000 0.838 32 V N 5.724 125.709 119.914 0.119 0.000 2.498 32 V HA 0.196 4.316 4.120 -0.000 0.000 0.279 32 V C -1.872 174.334 176.094 0.187 0.000 1.048 32 V CA -1.769 60.639 62.300 0.180 0.000 0.967 32 V CB 0.494 32.435 31.823 0.197 0.000 0.988 32 V HN 0.528 nan 8.190 nan 0.000 0.473 33 P HA 0.043 nan 4.420 nan 0.000 0.261 33 P C 1.154 178.405 177.300 -0.082 0.000 1.183 33 P CA 0.192 63.296 63.100 0.006 0.000 0.761 33 P CB 0.379 32.082 31.700 0.004 0.000 0.785 34 T N -0.742 113.631 114.554 -0.302 0.000 2.849 34 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 34 T C 1.587 176.000 174.700 -0.477 0.000 1.066 34 T CA 1.439 63.071 62.100 -0.781 0.000 1.130 34 T CB -1.437 67.000 68.868 -0.718 0.000 0.864 34 T HN 0.592 nan 8.240 nan 0.000 0.481 35 C N 0.250 119.409 119.300 -0.236 0.000 2.449 35 C HA 0.319 4.779 4.460 -0.000 0.000 0.283 35 C C 1.943 176.872 174.990 -0.102 0.000 1.453 35 C CA -0.439 58.489 59.018 -0.150 0.000 1.779 35 C CB -1.770 25.908 27.740 -0.102 0.000 1.779 35 C HN 0.349 nan 8.230 nan 0.000 0.546 36 L N -1.028 120.156 121.223 -0.064 0.000 2.640 36 L HA 0.385 4.725 4.340 -0.000 0.000 0.230 36 L C 0.335 177.179 176.870 -0.044 0.000 1.123 36 L CA -0.553 54.253 54.840 -0.058 0.000 0.900 36 L CB -1.486 40.541 42.059 -0.053 0.000 1.146 36 L HN 0.287 nan 8.230 nan 0.000 0.484 37 Y N 0.808 120.988 120.300 -0.201 0.000 2.721 37 Y HA 0.357 4.907 4.550 0.000 0.000 0.329 37 Y C 1.721 177.477 175.900 -0.239 0.000 1.211 37 Y CA 0.746 58.721 58.100 -0.209 0.000 1.512 37 Y CB 0.041 38.451 38.460 -0.084 0.000 1.249 37 Y HN 0.333 nan 8.280 nan 0.000 0.549 38 G N 2.402 110.949 108.800 -0.421 0.000 2.259 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 38 G C -0.328 174.134 174.900 -0.730 0.000 1.001 38 G CA -0.162 44.583 45.100 -0.592 0.000 0.627 38 G HN 0.521 nan 8.290 nan 0.000 0.501 39 D N 0.748 120.707 120.400 -0.735 0.000 2.317 39 D HA 0.615 5.255 4.640 -0.000 0.000 0.234 39 D C -0.518 175.238 176.300 -0.907 0.000 1.112 39 D CA 0.054 53.684 54.000 -0.615 0.000 0.840 39 D CB 0.558 41.102 40.800 -0.426 0.000 1.078 39 D HN 0.142 nan 8.370 nan 0.000 0.486 40 F N 1.736 121.361 119.950 -0.542 0.000 2.449 40 F HA 0.362 4.889 4.527 0.000 0.000 0.342 40 F C 0.387 176.086 175.800 -0.167 0.000 1.127 40 F CA -1.024 56.596 58.000 -0.634 0.000 0.975 40 F CB 0.936 39.172 39.000 -1.274 0.000 1.146 40 F HN 0.181 nan 8.300 nan 0.000 0.444 41 F N 2.001 122.160 119.950 0.349 0.000 2.541 41 F HA 0.050 4.576 4.527 -0.001 0.000 0.378 41 F C 1.851 177.949 175.800 0.496 0.000 1.068 41 F CA -0.089 58.135 58.000 0.373 0.000 1.199 41 F CB 0.973 40.171 39.000 0.331 0.000 1.091 41 F HN 0.620 nan 8.300 nan 0.000 0.555 42 T N -0.755 114.133 114.554 0.556 0.000 3.007 42 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 42 T C 1.817 176.692 174.700 0.291 0.000 1.107 42 T CA 0.800 63.146 62.100 0.411 0.000 1.118 42 T CB -0.264 68.723 68.868 0.199 0.000 0.889 42 T HN 0.708 nan 8.240 nan 0.000 0.506 43 G N 0.411 109.391 108.800 0.301 0.000 3.181 43 G HA2 0.296 4.255 3.960 -0.000 0.000 0.219 43 G HA3 0.296 4.255 3.960 -0.000 0.000 0.219 43 G C -0.357 174.645 174.900 0.170 0.000 1.182 43 G CA -0.320 44.880 45.100 0.165 0.000 0.791 43 G HN 0.403 nan 8.290 nan 0.000 0.537 44 D N -0.954 119.646 120.400 0.332 0.000 2.614 44 D HA 0.717 5.357 4.640 -0.000 0.000 0.264 44 D C -0.420 176.108 176.300 0.379 0.000 1.092 44 D CA -0.285 53.878 54.000 0.272 0.000 1.071 44 D CB 1.900 42.838 40.800 0.230 0.000 1.443 44 D HN 0.087 nan 8.370 nan 0.000 0.528 45 A N 0.028 122.997 122.820 0.249 0.000 2.413 45 A HA 0.762 5.081 4.320 -0.000 0.000 0.307 45 A C -1.700 176.112 177.584 0.381 0.000 1.087 45 A CA -0.445 51.826 52.037 0.390 0.000 0.750 45 A CB 1.034 20.167 19.000 0.222 0.000 1.296 45 A HN 0.452 nan 8.150 nan 0.000 0.423 46 Y N -0.626 119.981 120.300 0.511 0.000 2.581 46 Y HA 0.590 5.139 4.550 -0.001 0.000 0.345 46 Y C -0.308 175.898 175.900 0.510 0.000 1.036 46 Y CA -0.880 57.530 58.100 0.516 0.000 1.042 46 Y CB 2.407 41.242 38.460 0.625 0.000 1.289 46 Y HN 0.452 nan 8.280 nan 0.000 0.471 47 V N 3.508 123.825 119.914 0.673 0.000 2.540 47 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 47 V C -0.983 175.520 176.094 0.682 0.000 1.035 47 V CA -0.667 62.001 62.300 0.614 0.000 0.873 47 V CB 1.597 33.691 31.823 0.451 0.000 0.992 47 V HN 0.468 nan 8.190 nan 0.000 0.428 48 I N 5.545 126.495 120.570 0.634 0.000 2.466 48 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 48 I C -0.759 175.667 176.117 0.515 0.000 1.026 48 I CA -0.413 61.209 61.300 0.537 0.000 1.078 48 I CB 1.826 40.208 38.000 0.637 0.000 1.249 48 I HN 0.475 nan 8.210 nan 0.000 0.429 49 L N 6.733 128.174 121.223 0.364 0.000 2.325 49 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 49 L C -0.617 176.330 176.870 0.129 0.000 1.004 49 L CA -0.603 54.434 54.840 0.327 0.000 0.823 49 L CB 1.036 43.320 42.059 0.375 0.000 1.236 49 L HN 0.479 nan 8.230 nan 0.000 0.415 50 K N 3.146 123.616 120.400 0.117 0.000 2.281 50 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 50 K C -1.017 175.614 176.600 0.051 0.000 1.048 50 K CA -0.087 56.115 56.287 -0.142 0.000 0.898 50 K CB 0.950 33.127 32.500 -0.538 0.000 1.128 50 K HN 0.682 nan 8.250 nan 0.000 0.460 51 T N 3.771 118.349 114.554 0.040 0.000 2.767 51 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 51 T C -0.852 173.833 174.700 -0.026 0.000 0.973 51 T CA -0.626 61.527 62.100 0.088 0.000 0.996 51 T CB 1.032 70.002 68.868 0.171 0.000 0.927 51 T HN 0.290 nan 8.240 nan 0.000 0.456 52 V N 3.419 123.296 119.914 -0.061 0.000 2.604 52 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 52 V C -0.038 176.006 176.094 -0.083 0.000 1.043 52 V CA -1.045 61.219 62.300 -0.061 0.000 0.888 52 V CB 2.012 33.814 31.823 -0.035 0.000 0.995 52 V HN 0.764 nan 8.190 nan 0.000 0.429 53 Q N 3.409 123.175 119.800 -0.058 0.000 2.271 53 Q HA 0.352 4.691 4.340 -0.000 0.000 0.273 53 Q C -0.998 174.973 176.000 -0.049 0.000 1.051 53 Q CA 0.531 56.302 55.803 -0.053 0.000 0.901 53 Q CB 0.546 29.264 28.738 -0.033 0.000 1.174 53 Q HN 0.633 nan 8.270 nan 0.000 0.385 54 L N 4.403 125.592 121.223 -0.057 0.000 2.357 54 L HA 0.391 4.730 4.340 -0.000 0.000 0.273 54 L C 1.563 178.417 176.870 -0.026 0.000 1.080 54 L CA -0.501 54.315 54.840 -0.040 0.000 0.803 54 L CB 1.043 43.072 42.059 -0.049 0.000 1.174 54 L HN 0.820 nan 8.230 nan 0.000 0.443 55 R N 2.098 122.588 120.500 -0.017 0.000 2.117 55 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 55 R C 1.540 177.834 176.300 -0.010 0.000 1.143 55 R CA 2.322 58.415 56.100 -0.011 0.000 0.968 55 R CB -0.362 29.934 30.300 -0.007 0.000 0.863 55 R HN 0.849 nan 8.270 nan 0.000 0.444 56 N N -0.313 118.380 118.700 -0.012 0.000 2.519 56 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 56 N C 1.267 176.771 175.510 -0.010 0.000 1.062 56 N CA 1.527 54.572 53.050 -0.009 0.000 0.910 56 N CB 0.020 38.502 38.487 -0.009 0.000 0.958 56 N HN 0.562 nan 8.380 nan 0.000 0.445 57 G N -1.257 107.535 108.800 -0.014 0.000 2.254 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 57 G C 0.097 174.987 174.900 -0.015 0.000 1.003 57 G CA 0.156 45.249 45.100 -0.010 0.000 0.622 57 G HN 0.612 nan 8.290 nan 0.000 0.507 58 N N -0.007 118.678 118.700 -0.025 0.000 2.405 58 N HA 0.706 5.445 4.740 -0.000 0.000 0.269 58 N C 0.008 175.463 175.510 -0.093 0.000 1.249 58 N CA -0.164 52.863 53.050 -0.039 0.000 0.974 58 N CB 0.565 39.033 38.487 -0.031 0.000 1.204 58 N HN 0.296 nan 8.380 nan 0.000 0.565 59 L N 0.900 122.017 121.223 -0.176 0.000 2.346 59 L HA 0.385 4.724 4.340 -0.000 0.000 0.274 59 L C 0.321 176.844 176.870 -0.578 0.000 1.007 59 L CA -0.672 53.958 54.840 -0.351 0.000 0.818 59 L CB 1.954 43.783 42.059 -0.383 0.000 1.284 59 L HN 0.474 nan 8.230 nan 0.000 0.424 60 Q N 2.243 121.772 119.800 -0.451 0.000 2.230 60 Q HA 0.409 4.749 4.340 -0.000 0.000 0.253 60 Q C -1.934 173.830 176.000 -0.392 0.000 0.919 60 Q CA -0.491 55.107 55.803 -0.342 0.000 0.908 60 Q CB 1.320 29.993 28.738 -0.109 0.000 1.245 60 Q HN 0.543 nan 8.270 nan 0.000 0.437 61 Y N 1.894 122.249 120.300 0.091 0.000 2.376 61 Y HA 0.360 4.910 4.550 -0.001 0.000 0.340 61 Y C -1.052 174.947 175.900 0.165 0.000 0.965 61 Y CA -1.018 57.153 58.100 0.117 0.000 1.078 61 Y CB 2.110 40.634 38.460 0.106 0.000 1.193 61 Y HN 0.637 nan 8.280 nan 0.000 0.452 62 D N 3.462 124.101 120.400 0.399 0.000 2.492 62 D HA 0.499 5.139 4.640 -0.000 0.000 0.248 62 D C -1.216 175.372 176.300 0.481 0.000 1.101 62 D CA -0.317 53.954 54.000 0.451 0.000 0.840 62 D CB 1.709 42.864 40.800 0.591 0.000 1.209 62 D HN 0.358 nan 8.370 nan 0.000 0.524 63 L N 3.350 124.789 121.223 0.361 0.000 2.313 63 L HA 0.433 4.772 4.340 -0.000 0.000 0.283 63 L C -0.535 176.545 176.870 0.349 0.000 1.013 63 L CA -0.661 54.400 54.840 0.369 0.000 0.816 63 L CB 1.015 43.213 42.059 0.231 0.000 1.236 63 L HN 0.401 nan 8.230 nan 0.000 0.419 64 H N 3.847 123.204 119.070 0.479 0.000 2.547 64 H HA 0.304 4.860 4.556 -0.000 0.000 0.342 64 H C -1.373 174.180 175.328 0.374 0.000 1.048 64 H CA -0.562 55.709 56.048 0.372 0.000 1.204 64 H CB 1.885 31.854 29.762 0.345 0.000 1.493 64 H HN 0.498 nan 8.280 nan 0.000 0.511 65 Y N 0.355 120.808 120.300 0.254 0.000 2.334 65 Y HA 0.282 4.832 4.550 -0.001 0.000 0.336 65 Y C -0.861 175.140 175.900 0.169 0.000 0.960 65 Y CA -1.394 56.855 58.100 0.248 0.000 1.164 65 Y CB 0.801 39.370 38.460 0.183 0.000 1.155 65 Y HN 0.512 nan 8.280 nan 0.000 0.478 66 W N 7.141 128.492 121.300 0.085 0.000 2.361 66 W HA 0.676 5.336 4.660 0.000 0.000 0.309 66 W C -1.774 174.778 176.519 0.054 0.000 1.122 66 W CA -1.145 56.139 57.345 -0.101 0.000 1.208 66 W CB 1.077 30.396 29.460 -0.236 0.000 1.246 66 W HN 0.593 nan 8.180 nan 0.000 0.490 67 L N 7.690 128.463 121.223 -0.749 0.000 2.316 67 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 67 L C 0.903 177.162 176.870 -1.019 0.000 1.006 67 L CA -1.030 53.479 54.840 -0.552 0.000 0.836 67 L CB 0.933 42.814 42.059 -0.298 0.000 1.221 67 L HN 0.612 nan 8.230 nan 0.000 0.418 68 G N 0.834 109.202 108.800 -0.720 0.000 2.527 68 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.248 68 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.248 68 G C 0.674 175.420 174.900 -0.258 0.000 1.231 68 G CA -0.278 44.511 45.100 -0.519 0.000 0.838 68 G HN 0.773 nan 8.290 nan 0.000 0.570 69 N N 0.201 118.775 118.700 -0.209 0.000 2.272 69 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 69 N C 1.493 176.972 175.510 -0.051 0.000 1.014 69 N CA 1.610 54.588 53.050 -0.120 0.000 0.870 69 N CB 0.150 38.585 38.487 -0.086 0.000 0.975 69 N HN 0.547 nan 8.380 nan 0.000 0.433 70 E N -0.599 119.596 120.200 -0.008 0.000 2.558 70 E HA 0.166 4.516 4.350 -0.000 0.000 0.205 70 E C -0.107 176.504 176.600 0.020 0.000 1.006 70 E CA -0.290 56.119 56.400 0.014 0.000 0.961 70 E CB -0.194 29.527 29.700 0.036 0.000 1.044 70 E HN 0.456 nan 8.360 nan 0.000 0.465 71 C N 0.615 119.923 119.300 0.013 0.000 2.676 71 C HA 0.553 5.013 4.460 -0.000 0.000 0.416 71 C C 1.141 176.131 174.990 0.001 0.000 1.299 71 C CA -1.158 57.872 59.018 0.020 0.000 2.048 71 C CB 0.226 27.988 27.740 0.037 0.000 2.713 71 C HN 0.365 nan 8.230 nan 0.000 0.624 72 S N 1.683 117.374 115.700 -0.015 0.000 2.645 72 S HA 0.194 4.664 4.470 -0.000 0.000 0.266 72 S C 0.822 175.419 174.600 -0.006 0.000 1.258 72 S CA -0.113 58.088 58.200 0.003 0.000 0.990 72 S CB 0.856 64.056 63.200 0.001 0.000 0.967 72 S HN 0.978 nan 8.310 nan 0.000 0.556 73 Q N 0.758 120.606 119.800 0.079 0.000 2.170 73 Q HA -0.203 4.136 4.340 -0.000 0.000 0.203 73 Q C 1.537 177.532 176.000 -0.008 0.000 0.976 73 Q CA 1.919 57.783 55.803 0.101 0.000 0.858 73 Q CB -0.361 28.515 28.738 0.230 0.000 0.907 73 Q HN 0.910 nan 8.270 nan 0.000 0.433 74 D N -0.127 120.105 120.400 -0.280 0.000 2.144 74 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 74 D C 1.215 177.302 176.300 -0.355 0.000 0.984 74 D CA 1.305 54.956 54.000 -0.583 0.000 0.834 74 D CB -0.273 39.645 40.800 -1.469 0.000 0.955 74 D HN 0.468 nan 8.370 nan 0.000 0.465 75 E N 0.644 120.681 120.200 -0.272 0.000 2.072 75 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 75 E C 2.449 179.026 176.600 -0.038 0.000 0.985 75 E CA 1.547 57.861 56.400 -0.143 0.000 0.801 75 E CB 0.021 29.663 29.700 -0.096 0.000 0.750 75 E HN 0.433 nan 8.360 nan 0.000 0.452 76 S N 0.195 115.885 115.700 -0.017 0.000 2.414 76 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 76 S C 2.179 176.784 174.600 0.009 0.000 1.022 76 S CA 0.709 58.930 58.200 0.036 0.000 0.958 76 S CB -0.361 62.857 63.200 0.030 0.000 0.797 76 S HN 0.296 nan 8.310 nan 0.000 0.493 77 G N 1.577 110.358 108.800 -0.030 0.000 2.402 77 G HA2 0.134 4.093 3.960 -0.000 0.000 0.216 77 G HA3 0.134 4.093 3.960 -0.000 0.000 0.216 77 G C 1.634 176.451 174.900 -0.138 0.000 1.162 77 G CA 0.672 45.738 45.100 -0.057 0.000 0.777 77 G HN 0.714 nan 8.290 nan 0.000 0.539 78 A N 1.327 124.047 122.820 -0.166 0.000 1.873 78 A HA 0.279 4.599 4.320 -0.000 0.000 0.215 78 A C 2.842 180.242 177.584 -0.306 0.000 1.186 78 A CA 2.232 54.053 52.037 -0.359 0.000 0.616 78 A CB -0.918 17.894 19.000 -0.313 0.000 0.823 78 A HN 0.786 nan 8.150 nan 0.000 0.442 79 A N 0.051 122.860 122.820 -0.018 0.000 1.892 79 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 79 A C 2.544 180.067 177.584 -0.102 0.000 1.188 79 A CA 2.617 54.740 52.037 0.143 0.000 0.631 79 A CB -1.202 17.959 19.000 0.269 0.000 0.822 79 A HN 1.151 nan 8.150 nan 0.000 0.447 80 A N -0.144 122.481 122.820 -0.325 0.000 1.865 80 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 80 A C 2.159 179.503 177.584 -0.399 0.000 1.191 80 A CA 1.724 53.349 52.037 -0.688 0.000 0.623 80 A CB -0.705 18.017 19.000 -0.465 0.000 0.826 80 A HN 0.527 nan 8.150 nan 0.000 0.444 81 I N -1.678 118.720 120.570 -0.286 0.000 2.179 81 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 81 I C 2.327 178.371 176.117 -0.120 0.000 1.088 81 I CA 1.432 62.598 61.300 -0.224 0.000 1.357 81 I CB -0.518 37.325 38.000 -0.263 0.000 1.051 81 I HN 0.355 nan 8.210 nan 0.000 0.409 82 F N 0.784 120.689 119.950 -0.076 0.000 2.154 82 F HA -0.279 4.248 4.527 0.000 0.000 0.301 82 F C 2.691 178.426 175.800 -0.108 0.000 1.087 82 F CA 1.408 59.376 58.000 -0.054 0.000 1.274 82 F CB -0.735 38.219 39.000 -0.077 0.000 1.009 82 F HN 0.058 nan 8.300 nan 0.000 0.485 83 T N -0.302 114.267 114.554 0.025 0.000 2.777 83 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 83 T C 2.115 176.795 174.700 -0.035 0.000 1.040 83 T CA 1.281 63.364 62.100 -0.029 0.000 1.141 83 T CB -0.475 68.319 68.868 -0.124 0.000 0.868 83 T HN 0.023 nan 8.240 nan 0.000 0.444 84 V N 1.684 121.564 119.914 -0.057 0.000 2.343 84 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 84 V C 2.586 178.703 176.094 0.039 0.000 1.051 84 V CA 1.682 63.970 62.300 -0.021 0.000 1.036 84 V CB -0.725 31.074 31.823 -0.041 0.000 0.654 84 V HN 0.530 nan 8.190 nan 0.000 0.451 85 Q N -0.451 119.406 119.800 0.095 0.000 2.084 85 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 85 Q C 2.327 178.458 176.000 0.218 0.000 0.978 85 Q CA 1.492 57.429 55.803 0.223 0.000 0.844 85 Q CB -0.258 28.701 28.738 0.368 0.000 0.898 85 Q HN 0.536 nan 8.270 nan 0.000 0.426 86 L N 0.687 121.876 121.223 -0.058 0.000 2.046 86 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 86 L C 2.246 179.051 176.870 -0.108 0.000 1.077 86 L CA 0.997 55.618 54.840 -0.365 0.000 0.747 86 L CB -0.369 41.339 42.059 -0.585 0.000 0.896 86 L HN 0.252 nan 8.230 nan 0.000 0.432 87 D N 0.137 120.514 120.400 -0.038 0.000 2.097 87 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 87 D C 1.717 178.041 176.300 0.041 0.000 0.989 87 D CA 1.367 55.368 54.000 0.000 0.000 0.827 87 D CB 0.020 40.828 40.800 0.013 0.000 0.966 87 D HN 0.211 nan 8.370 nan 0.000 0.456 88 D N -0.803 119.641 120.400 0.073 0.000 2.104 88 D HA -0.198 4.441 4.640 -0.000 0.000 0.194 88 D C 1.923 178.292 176.300 0.115 0.000 0.994 88 D CA 0.796 54.849 54.000 0.088 0.000 0.830 88 D CB -0.762 40.100 40.800 0.104 0.000 0.959 88 D HN 0.352 nan 8.370 nan 0.000 0.452 89 Y N 1.044 121.378 120.300 0.057 0.000 2.207 89 Y HA -0.123 4.427 4.550 -0.000 0.000 0.287 89 Y C 1.608 177.514 175.900 0.011 0.000 1.156 89 Y CA 1.225 59.373 58.100 0.080 0.000 1.182 89 Y CB -0.164 38.404 38.460 0.180 0.000 0.979 89 Y HN -0.080 nan 8.280 nan 0.000 0.521 90 L N 1.369 122.646 121.223 0.091 0.000 2.779 90 L HA 0.070 4.410 4.340 -0.000 0.000 0.239 90 L C -0.015 176.869 176.870 0.024 0.000 1.245 90 L CA 0.415 55.247 54.840 -0.014 0.000 1.064 90 L CB -1.161 40.779 42.059 -0.198 0.000 1.350 90 L HN 0.354 nan 8.230 nan 0.000 0.455 91 N N -0.004 118.699 118.700 0.005 0.000 2.714 91 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 91 N C 1.102 176.640 175.510 0.046 0.000 1.117 91 N CA 0.580 53.642 53.050 0.021 0.000 0.719 91 N CB -1.182 37.321 38.487 0.026 0.000 1.081 91 N HN 0.637 nan 8.380 nan 0.000 0.557 92 G N -0.837 107.993 108.800 0.050 0.000 2.179 92 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.260 92 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.260 92 G C 0.892 175.837 174.900 0.075 0.000 0.977 92 G CA 0.639 45.769 45.100 0.051 0.000 0.641 92 G HN 0.523 nan 8.290 nan 0.000 0.533 93 R N 0.606 121.177 120.500 0.117 0.000 2.237 93 R HA 0.372 4.711 4.340 -0.000 0.000 0.219 93 R C 1.788 178.219 176.300 0.218 0.000 1.080 93 R CA 0.781 56.988 56.100 0.178 0.000 0.995 93 R CB -0.049 30.411 30.300 0.266 0.000 0.875 93 R HN 0.644 nan 8.270 nan 0.000 0.462 94 A N 0.931 123.864 122.820 0.189 0.000 2.371 94 A HA 0.342 4.661 4.320 -0.000 0.000 0.257 94 A C -0.044 177.597 177.584 0.096 0.000 1.089 94 A CA -0.388 51.765 52.037 0.193 0.000 0.794 94 A CB 0.793 19.868 19.000 0.124 0.000 1.029 94 A HN -0.006 nan 8.150 nan 0.000 0.488 95 V N 3.063 123.027 119.914 0.084 0.000 2.407 95 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 95 V C 0.216 176.155 176.094 -0.259 0.000 1.037 95 V CA -0.273 61.984 62.300 -0.071 0.000 0.900 95 V CB 0.967 32.768 31.823 -0.037 0.000 0.983 95 V HN 0.976 nan 8.190 nan 0.000 0.459 96 Q N 4.346 123.968 119.800 -0.298 0.000 2.235 96 Q HA 0.494 4.834 4.340 -0.000 0.000 0.250 96 Q C -0.929 174.777 176.000 -0.490 0.000 0.909 96 Q CA -0.412 55.258 55.803 -0.222 0.000 0.910 96 Q CB 1.292 30.027 28.738 -0.005 0.000 1.223 96 Q HN 0.725 nan 8.270 nan 0.000 0.432 97 H N 1.284 120.322 119.070 -0.053 0.000 2.759 97 H HA 0.312 4.868 4.556 -0.000 0.000 0.354 97 H C -1.012 174.097 175.328 -0.365 0.000 1.074 97 H CA -0.724 55.215 56.048 -0.183 0.000 1.226 97 H CB 1.816 31.351 29.762 -0.379 0.000 1.648 97 H HN 0.468 nan 8.280 nan 0.000 0.529 98 R N 2.332 122.597 120.500 -0.393 0.000 2.202 98 R HA 0.145 4.485 4.340 -0.000 0.000 0.334 98 R C -0.803 175.200 176.300 -0.496 0.000 1.036 98 R CA -0.402 55.159 56.100 -0.899 0.000 0.878 98 R CB 0.573 30.574 30.300 -0.498 0.000 1.067 98 R HN 0.545 nan 8.270 nan 0.000 0.457 99 E N 4.282 124.161 120.200 -0.534 0.000 2.165 99 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 99 E C -0.882 175.427 176.600 -0.486 0.000 0.889 99 E CA -0.716 55.440 56.400 -0.407 0.000 0.756 99 E CB 2.208 31.580 29.700 -0.547 0.000 1.131 99 E HN 0.294 nan 8.360 nan 0.000 0.411 100 V N 2.748 122.457 119.914 -0.342 0.000 2.472 100 V HA 0.136 4.255 4.120 -0.000 0.000 0.290 100 V C 0.620 176.529 176.094 -0.309 0.000 1.037 100 V CA -0.785 61.297 62.300 -0.363 0.000 0.908 100 V CB 1.588 33.312 31.823 -0.166 0.000 0.985 100 V HN 0.626 nan 8.190 nan 0.000 0.454 101 Q N 2.677 122.143 119.800 -0.557 0.000 2.269 101 Q HA 0.209 4.549 4.340 -0.000 0.000 0.300 101 Q C 1.194 177.172 176.000 -0.037 0.000 1.070 101 Q CA 1.278 56.878 55.803 -0.339 0.000 0.957 101 Q CB 0.126 28.529 28.738 -0.559 0.000 1.131 101 Q HN 1.233 nan 8.270 nan 0.000 0.377 102 G N 3.522 112.373 108.800 0.085 0.000 2.199 102 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 102 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 102 G C 0.068 174.556 174.900 -0.687 0.000 0.982 102 G CA 0.198 45.181 45.100 -0.194 0.000 0.632 102 G HN 0.652 nan 8.290 nan 0.000 0.529 103 F N 1.167 121.141 119.950 0.041 0.000 2.802 103 F HA 0.390 4.917 4.527 -0.000 0.000 0.346 103 F C 0.556 176.358 175.800 0.004 0.000 1.229 103 F CA -0.696 57.308 58.000 0.007 0.000 1.142 103 F CB 0.663 39.638 39.000 -0.042 0.000 1.146 103 F HN 0.041 nan 8.300 nan 0.000 0.510 104 E N 0.722 121.004 120.200 0.138 0.000 2.390 104 E HA 0.266 4.615 4.350 -0.000 0.000 0.261 104 E C 0.597 177.264 176.600 0.112 0.000 1.076 104 E CA -0.160 56.310 56.400 0.117 0.000 0.905 104 E CB 0.504 30.361 29.700 0.263 0.000 0.984 104 E HN 0.224 nan 8.360 nan 0.000 0.427 105 S N 0.931 116.686 115.700 0.091 0.000 2.589 105 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 105 S C 1.104 175.742 174.600 0.063 0.000 1.342 105 S CA -0.222 58.022 58.200 0.073 0.000 1.005 105 S CB 1.225 64.462 63.200 0.061 0.000 0.909 105 S HN 0.603 nan 8.310 nan 0.000 0.555 106 A N 1.691 124.524 122.820 0.023 0.000 1.969 106 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 106 A C 2.255 179.789 177.584 -0.083 0.000 1.169 106 A CA 1.863 53.892 52.037 -0.014 0.000 0.635 106 A CB -1.788 17.207 19.000 -0.008 0.000 0.810 106 A HN 0.903 nan 8.150 nan 0.000 0.445 107 T N -0.772 113.720 114.554 -0.103 0.000 2.708 107 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 107 T C 1.616 175.920 174.700 -0.659 0.000 1.037 107 T CA 1.608 63.562 62.100 -0.244 0.000 1.146 107 T CB -0.398 68.392 68.868 -0.129 0.000 0.865 107 T HN 0.502 nan 8.240 nan 0.000 0.435 108 F N 1.649 121.200 119.950 -0.664 0.000 2.134 108 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 108 F C 1.862 177.384 175.800 -0.464 0.000 1.097 108 F CA 1.090 58.548 58.000 -0.903 0.000 1.264 108 F CB -0.431 38.310 39.000 -0.432 0.000 1.001 108 F HN 0.033 nan 8.300 nan 0.000 0.479 109 L N -0.184 120.970 121.223 -0.115 0.000 2.201 109 L HA -0.093 4.246 4.340 -0.000 0.000 0.212 109 L C 2.641 179.462 176.870 -0.081 0.000 1.105 109 L CA 1.084 55.908 54.840 -0.026 0.000 0.775 109 L CB -1.309 40.762 42.059 0.019 0.000 0.913 109 L HN 0.324 nan 8.230 nan 0.000 0.440 110 G N -1.387 107.284 108.800 -0.216 0.000 2.598 110 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 110 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 110 G C 1.101 175.899 174.900 -0.169 0.000 1.131 110 G CA 0.048 45.053 45.100 -0.157 0.000 0.785 110 G HN 0.278 nan 8.290 nan 0.000 0.539 111 Y N -0.145 119.898 120.300 -0.428 0.000 2.571 111 Y HA 0.235 4.785 4.550 -0.000 0.000 0.294 111 Y C 0.427 175.803 175.900 -0.874 0.000 1.141 111 Y CA -1.094 56.574 58.100 -0.721 0.000 1.308 111 Y CB -0.459 37.344 38.460 -1.095 0.000 1.002 111 Y HN 0.126 nan 8.280 nan 0.000 0.551 112 F N 0.146 120.036 119.950 -0.099 0.000 2.291 112 F HA 0.329 4.855 4.527 -0.001 0.000 0.368 112 F C 1.146 176.894 175.800 -0.087 0.000 1.085 112 F CA -0.980 56.957 58.000 -0.105 0.000 1.165 112 F CB 0.754 39.660 39.000 -0.156 0.000 1.429 112 F HN -0.231 nan 8.300 nan 0.000 0.503 113 K N 0.444 120.851 120.400 0.013 0.000 2.160 113 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 113 K C 1.597 178.200 176.600 0.005 0.000 1.047 113 K CA 1.653 57.936 56.287 -0.006 0.000 0.930 113 K CB -0.036 32.448 32.500 -0.028 0.000 0.720 113 K HN 0.539 nan 8.250 nan 0.000 0.450 114 S N -0.472 115.240 115.700 0.021 0.000 2.583 114 S HA 0.311 4.781 4.470 -0.000 0.000 0.239 114 S C 0.295 174.887 174.600 -0.014 0.000 0.966 114 S CA -0.243 57.954 58.200 -0.005 0.000 0.973 114 S CB 0.499 63.689 63.200 -0.018 0.000 0.794 114 S HN 0.345 nan 8.310 nan 0.000 0.463 115 G N 1.645 110.450 108.800 0.009 0.000 3.445 115 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.680 115 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.680 115 G C -0.528 174.306 174.900 -0.110 0.000 0.972 115 G CA -0.446 44.628 45.100 -0.042 0.000 0.798 115 G HN 0.766 nan 8.290 nan 0.000 0.461 116 L N 1.355 122.472 121.223 -0.177 0.000 2.514 116 L HA 0.539 4.879 4.340 -0.000 0.000 0.280 116 L C 0.696 177.360 176.870 -0.342 0.000 1.223 116 L CA 0.262 54.873 54.840 -0.381 0.000 0.864 116 L CB 0.438 42.193 42.059 -0.507 0.000 1.118 116 L HN 0.724 nan 8.230 nan 0.000 0.494 117 K N 3.839 124.050 120.400 -0.315 0.000 2.371 117 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 117 K C -1.701 174.818 176.600 -0.135 0.000 0.934 117 K CA -0.645 55.480 56.287 -0.270 0.000 0.798 117 K CB 1.261 33.644 32.500 -0.196 0.000 1.204 117 K HN 0.512 nan 8.250 nan 0.000 0.427 118 Y N 2.684 122.953 120.300 -0.052 0.000 2.334 118 Y HA 0.323 4.873 4.550 -0.001 0.000 0.328 118 Y C -0.017 175.882 175.900 -0.001 0.000 1.130 118 Y CA -0.970 57.138 58.100 0.013 0.000 1.163 118 Y CB 1.629 40.152 38.460 0.105 0.000 1.207 118 Y HN 0.407 nan 8.280 nan 0.000 0.471 119 K N 2.087 122.589 120.400 0.170 0.000 2.427 119 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 119 K C -1.257 175.499 176.600 0.261 0.000 0.931 119 K CA -1.328 55.029 56.287 0.117 0.000 0.793 119 K CB 1.964 34.423 32.500 -0.068 0.000 1.211 119 K HN 0.292 nan 8.250 nan 0.000 0.426 120 K N 1.257 121.807 120.400 0.250 0.000 2.336 120 K HA 0.362 4.681 4.320 -0.000 0.000 0.262 120 K C 0.750 177.573 176.600 0.371 0.000 0.992 120 K CA 0.927 57.373 56.287 0.265 0.000 0.927 120 K CB 0.541 33.142 32.500 0.168 0.000 0.956 120 K HN 1.015 nan 8.250 nan 0.000 0.495 121 G N -0.954 107.993 108.800 0.246 0.000 2.466 121 G HA2 0.281 4.241 3.960 -0.000 0.000 0.316 121 G HA3 0.281 4.241 3.960 -0.000 0.000 0.316 121 G C -0.162 174.649 174.900 -0.149 0.000 1.270 121 G CA 0.015 45.152 45.100 0.062 0.000 0.982 121 G HN 1.068 nan 8.290 nan 0.000 0.506 122 G N -2.750 105.684 108.800 -0.611 0.000 2.362 122 G HA2 0.539 4.499 3.960 -0.000 0.000 0.288 122 G HA3 0.539 4.499 3.960 -0.000 0.000 0.288 122 G C -0.722 173.918 174.900 -0.433 0.000 1.305 122 G CA 0.583 45.246 45.100 -0.729 0.000 0.910 122 G HN 2.108 nan 8.290 nan 0.000 0.518 123 V N 0.895 120.643 119.914 -0.277 0.000 2.607 123 V HA 0.665 4.785 4.120 -0.000 0.000 0.289 123 V C 1.196 177.216 176.094 -0.124 0.000 1.053 123 V CA 0.537 62.735 62.300 -0.170 0.000 0.996 123 V CB 0.839 32.589 31.823 -0.122 0.000 0.995 123 V HN 2.186 nan 8.190 nan 0.000 0.476 124 A N 4.949 127.710 122.820 -0.099 0.000 2.466 124 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 124 A C 0.733 178.256 177.584 -0.101 0.000 1.074 124 A CA 0.747 52.738 52.037 -0.077 0.000 0.774 124 A CB 0.136 19.107 19.000 -0.050 0.000 1.015 124 A HN 1.350 nan 8.150 nan 0.000 0.498 125 S N 0.493 116.138 115.700 -0.092 0.000 2.563 125 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 125 S C 1.432 175.903 174.600 -0.214 0.000 1.331 125 S CA 0.128 58.235 58.200 -0.156 0.000 1.047 125 S CB 0.558 63.731 63.200 -0.045 0.000 0.859 125 S HN 1.268 nan 8.310 nan 0.000 0.514 126 G N 3.291 111.804 108.800 -0.479 0.000 2.623 126 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 126 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 126 G C 0.477 175.325 174.900 -0.086 0.000 1.138 126 G CA -0.315 44.493 45.100 -0.487 0.000 0.794 126 G HN 0.647 nan 8.290 nan 0.000 0.535 127 F N 0.000 119.928 119.950 -0.037 0.000 2.286 127 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 127 F CA 0.000 58.083 58.000 0.138 0.000 1.383 127 F CB 0.000 39.044 39.000 0.074 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574