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 1x23_1_D DATA FIRST_RESID -7 DATA SEQUENCE PLGSPEFXMA LKRINKELSD LARDPPAQCS AGPVGDDMFH WQATIMGPND DATA SEQUENCE SPYQGGVFFL TIHFPTDYPF KPPKVAFTTR IYHPNINSNG SICLDILRSQ DATA SEQUENCE WSPALTISKV LLSICSLLCD PNPDDPLVPE IARIYKTDRD KYNRISREWT DATA SEQUENCE QKYAM 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 -7 P HA 0.000 nan 4.420 nan 0.000 0.216 -7 P C 0.000 177.283 177.300 -0.029 0.000 1.155 -7 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 -7 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 -6 L N 0.137 121.345 121.223 -0.024 0.000 2.454 -6 L HA 0.698 5.043 4.340 0.007 0.000 0.256 -6 L C 1.346 178.194 176.870 -0.037 0.000 1.136 -6 L CA -0.318 54.505 54.840 -0.030 0.000 0.804 -6 L CB 0.905 42.955 42.059 -0.015 0.000 1.181 -6 L HN 0.746 nan 8.230 nan 0.000 0.469 -5 G N -0.193 108.576 108.800 -0.052 0.000 2.528 -5 G HA2 0.317 4.281 3.960 0.007 0.000 0.289 -5 G HA3 0.317 4.281 3.960 0.007 0.000 0.289 -5 G C -0.454 174.462 174.900 0.027 0.000 1.192 -5 G CA -0.331 44.740 45.100 -0.048 0.000 0.921 -5 G HN 0.522 nan 8.290 nan 0.000 0.512 -4 S N 0.289 116.037 115.700 0.079 0.000 2.580 -4 S HA 0.302 4.777 4.470 0.007 0.000 0.274 -4 S C -0.731 173.956 174.600 0.145 0.000 1.329 -4 S CA -1.066 57.196 58.200 0.103 0.000 1.036 -4 S CB 1.361 64.634 63.200 0.122 0.000 0.919 -4 S HN 0.356 nan 8.310 nan 0.000 0.515 -3 P HA -0.074 nan 4.420 nan 0.000 0.231 -3 P C 0.719 178.128 177.300 0.182 0.000 1.158 -3 P CA 0.813 63.989 63.100 0.127 0.000 0.763 -3 P CB -0.163 31.584 31.700 0.077 0.000 0.805 -2 E N -1.177 119.141 120.200 0.198 0.000 2.474 -2 E HA -0.032 4.323 4.350 0.007 0.000 0.194 -2 E C 0.904 177.695 176.600 0.320 0.000 1.041 -2 E CA -0.610 55.956 56.400 0.278 0.000 0.874 -2 E CB -0.632 29.202 29.700 0.224 0.000 0.914 -2 E HN 0.164 nan 8.360 nan 0.000 0.498 2 A N 1.206 124.061 122.820 0.058 0.000 1.877 2 A HA -0.060 4.265 4.320 0.007 0.000 0.216 2 A C 1.868 179.342 177.584 -0.184 0.000 1.186 2 A CA 1.533 53.604 52.037 0.057 0.000 0.620 2 A CB -0.777 18.400 19.000 0.295 0.000 0.822 2 A HN 0.427 nan 8.150 nan 0.000 0.443 3 L N -0.725 120.401 121.223 -0.163 0.000 2.046 3 L HA -0.220 4.124 4.340 0.007 0.000 0.208 3 L C 2.683 179.388 176.870 -0.275 0.000 1.077 3 L CA 1.981 56.665 54.840 -0.260 0.000 0.747 3 L CB -0.389 41.635 42.059 -0.059 0.000 0.896 3 L HN 0.508 nan 8.230 nan 0.000 0.432 4 K N 0.273 120.460 120.400 -0.354 0.000 2.063 4 K HA -0.280 4.045 4.320 0.007 0.000 0.208 4 K C 2.306 178.779 176.600 -0.213 0.000 1.048 4 K CA 1.814 57.902 56.287 -0.332 0.000 0.928 4 K CB 0.006 32.204 32.500 -0.505 0.000 0.713 4 K HN 0.032 nan 8.250 nan 0.000 0.442 5 R N 1.106 121.487 120.500 -0.199 0.000 2.073 5 R HA 0.005 4.349 4.340 0.007 0.000 0.229 5 R C 1.990 178.212 176.300 -0.130 0.000 1.120 5 R CA 1.449 57.472 56.100 -0.128 0.000 0.967 5 R CB -0.581 29.653 30.300 -0.109 0.000 0.862 5 R HN 0.286 nan 8.270 nan 0.000 0.436 6 I N 0.819 121.225 120.570 -0.273 0.000 2.179 6 I HA -0.278 3.897 4.170 0.007 0.000 0.242 6 I C 1.702 177.729 176.117 -0.151 0.000 1.088 6 I CA 1.947 62.973 61.300 -0.456 0.000 1.357 6 I CB -0.460 37.010 38.000 -0.884 0.000 1.051 6 I HN 0.322 nan 8.210 nan 0.000 0.409 7 N N 0.538 119.160 118.700 -0.130 0.000 2.104 7 N HA -0.242 4.503 4.740 0.007 0.000 0.190 7 N C 1.895 177.395 175.510 -0.016 0.000 1.024 7 N CA 1.137 54.159 53.050 -0.047 0.000 0.853 7 N CB -0.105 38.342 38.487 -0.067 0.000 1.008 7 N HN 0.285 nan 8.380 nan 0.000 0.424 8 K N 1.463 121.840 120.400 -0.038 0.000 2.026 8 K HA -0.160 4.165 4.320 0.007 0.000 0.208 8 K C 1.487 178.101 176.600 0.023 0.000 1.048 8 K CA 1.277 57.555 56.287 -0.015 0.000 0.929 8 K CB 0.049 32.527 32.500 -0.035 0.000 0.713 8 K HN 0.270 nan 8.250 nan 0.000 0.439 9 E N 0.689 120.912 120.200 0.039 0.000 2.077 9 E HA -0.213 4.142 4.350 0.007 0.000 0.193 9 E C 2.073 178.786 176.600 0.187 0.000 0.989 9 E CA 0.915 57.376 56.400 0.103 0.000 0.800 9 E CB -0.138 29.620 29.700 0.096 0.000 0.746 9 E HN 0.166 nan 8.360 nan 0.000 0.452 10 L N 1.157 122.528 121.223 0.247 0.000 2.012 10 L HA -0.221 4.124 4.340 0.007 0.000 0.210 10 L C 2.506 179.417 176.870 0.069 0.000 1.073 10 L CA 1.985 56.943 54.840 0.196 0.000 0.748 10 L CB -0.909 41.221 42.059 0.118 0.000 0.891 10 L HN 0.007 nan 8.230 nan 0.000 0.431 11 S N -1.093 114.633 115.700 0.044 0.000 2.368 11 S HA -0.197 4.278 4.470 0.007 0.000 0.225 11 S C 1.721 176.337 174.600 0.026 0.000 1.030 11 S CA 1.470 59.681 58.200 0.019 0.000 0.999 11 S CB -0.432 62.773 63.200 0.009 0.000 0.844 11 S HN 0.570 nan 8.310 nan 0.000 0.459 12 D N 1.199 121.623 120.400 0.040 0.000 2.149 12 D HA -0.064 4.581 4.640 0.007 0.000 0.198 12 D C 1.891 178.219 176.300 0.047 0.000 0.990 12 D CA 0.929 54.953 54.000 0.039 0.000 0.839 12 D CB -0.430 40.396 40.800 0.044 0.000 0.948 12 D HN 0.390 nan 8.370 nan 0.000 0.460 13 L N 0.408 121.673 121.223 0.069 0.000 2.093 13 L HA -0.099 4.245 4.340 0.007 0.000 0.208 13 L C 2.436 179.324 176.870 0.031 0.000 1.085 13 L CA 1.064 55.945 54.840 0.068 0.000 0.755 13 L CB -0.260 41.865 42.059 0.111 0.000 0.904 13 L HN -0.028 nan 8.230 nan 0.000 0.435 14 A N -0.053 122.775 122.820 0.015 0.000 1.898 14 A HA -0.171 4.153 4.320 0.007 0.000 0.216 14 A C 2.376 179.961 177.584 0.003 0.000 1.181 14 A CA 1.314 53.349 52.037 -0.003 0.000 0.620 14 A CB -0.388 18.604 19.000 -0.014 0.000 0.819 14 A HN 0.311 nan 8.150 nan 0.000 0.442 15 R N -1.151 119.354 120.500 0.008 0.000 2.115 15 R HA -0.050 4.294 4.340 0.007 0.000 0.226 15 R C -0.126 176.179 176.300 0.010 0.000 1.100 15 R CA 1.310 57.415 56.100 0.007 0.000 0.980 15 R CB 0.000 30.305 30.300 0.008 0.000 0.875 15 R HN 0.412 nan 8.270 nan 0.000 0.445 16 D N -0.141 120.268 120.400 0.016 0.000 2.621 16 D HA 0.204 4.848 4.640 0.007 0.000 0.274 16 D C -2.698 173.616 176.300 0.023 0.000 1.215 16 D CA -2.260 51.751 54.000 0.017 0.000 0.810 16 D CB 0.835 41.645 40.800 0.017 0.000 1.248 16 D HN -0.172 nan 8.370 nan 0.000 0.517 17 P HA 0.171 nan 4.420 nan 0.000 0.263 17 P C -2.475 174.839 177.300 0.023 0.000 1.195 17 P CA -0.826 62.286 63.100 0.020 0.000 0.762 17 P CB 0.147 31.853 31.700 0.009 0.000 0.799 18 P HA 0.256 nan 4.420 nan 0.000 0.287 18 P C 0.184 177.499 177.300 0.024 0.000 1.281 18 P CA 0.060 63.179 63.100 0.030 0.000 0.781 18 P CB 0.747 32.472 31.700 0.041 0.000 0.903 19 A N 4.629 127.462 122.820 0.023 0.000 5.684 19 A HA -0.246 4.078 4.320 0.007 0.000 0.306 19 A C 0.457 178.053 177.584 0.019 0.000 1.885 19 A CA 1.540 53.592 52.037 0.024 0.000 0.721 19 A CB -2.177 16.839 19.000 0.027 0.000 1.295 19 A HN 0.686 nan 8.150 nan 0.000 0.386 20 Q N -0.534 119.278 119.800 0.020 0.000 3.008 20 Q HA 0.521 4.866 4.340 0.007 0.000 0.307 20 Q C -0.695 175.305 176.000 -0.001 0.000 1.273 20 Q CA -0.170 55.641 55.803 0.013 0.000 1.091 20 Q CB 0.165 28.918 28.738 0.025 0.000 1.393 20 Q HN 0.683 nan 8.270 nan 0.000 0.521 21 C N 0.420 119.716 119.300 -0.006 0.000 2.707 21 C HA 0.832 5.296 4.460 0.007 0.000 0.313 21 C C -0.042 174.933 174.990 -0.025 0.000 1.209 21 C CA -0.675 58.330 59.018 -0.022 0.000 1.635 21 C CB 2.024 29.761 27.740 -0.006 0.000 2.206 21 C HN 0.745 nan 8.230 nan 0.000 0.485 22 S N 0.670 116.342 115.700 -0.046 0.000 2.570 22 S HA 0.928 5.403 4.470 0.007 0.000 0.286 22 S C -1.134 173.445 174.600 -0.036 0.000 1.099 22 S CA -0.037 58.135 58.200 -0.048 0.000 0.913 22 S CB 1.640 64.798 63.200 -0.070 0.000 1.085 22 S HN 1.712 nan 8.310 nan 0.000 0.480 23 A N 1.502 124.294 122.820 -0.046 0.000 2.547 23 A HA 0.819 5.144 4.320 0.007 0.000 0.298 23 A C -0.205 177.170 177.584 -0.347 0.000 1.062 23 A CA -0.097 51.928 52.037 -0.021 0.000 0.748 23 A CB 0.733 19.878 19.000 0.241 0.000 1.288 23 A HN 1.771 nan 8.150 nan 0.000 0.396 24 G N 1.173 109.617 108.800 -0.593 0.000 2.451 24 G HA2 0.730 4.694 3.960 0.007 0.000 0.292 24 G HA3 0.730 4.694 3.960 0.007 0.000 0.292 24 G C -3.514 170.720 174.900 -1.110 0.000 1.427 24 G CA -0.761 43.593 45.100 -1.245 0.000 0.792 24 G HN 0.584 nan 8.290 nan 0.000 0.498 25 P HA 0.308 nan 4.420 nan 0.000 0.266 25 P C 0.199 177.333 177.300 -0.278 0.000 1.195 25 P CA 0.098 62.899 63.100 -0.499 0.000 0.768 25 P CB 1.158 32.696 31.700 -0.270 0.000 0.838 26 V N -0.153 119.638 119.914 -0.205 0.000 2.435 26 V HA 0.821 4.946 4.120 0.007 0.000 0.290 26 V C 0.730 176.738 176.094 -0.143 0.000 1.030 26 V CA 0.147 62.321 62.300 -0.211 0.000 0.881 26 V CB 0.387 32.023 31.823 -0.312 0.000 0.983 26 V HN 1.042 nan 8.190 nan 0.000 0.445 27 G N 3.745 112.493 108.800 -0.087 0.000 2.525 27 G HA2 -0.264 3.701 3.960 0.007 0.000 0.248 27 G HA3 -0.264 3.701 3.960 0.007 0.000 0.248 27 G C 0.175 175.072 174.900 -0.006 0.000 1.238 27 G CA 0.693 45.775 45.100 -0.030 0.000 0.926 27 G HN 0.963 nan 8.290 nan 0.000 0.574 28 D N 0.161 120.580 120.400 0.032 0.000 2.360 28 D HA 0.209 4.853 4.640 0.007 0.000 0.210 28 D C 0.389 176.743 176.300 0.089 0.000 1.047 28 D CA 0.738 54.766 54.000 0.046 0.000 0.854 28 D CB 0.126 40.955 40.800 0.048 0.000 0.936 28 D HN 0.366 nan 8.370 nan 0.000 0.514 29 D N 0.483 120.963 120.400 0.132 0.000 2.396 29 D HA 0.033 4.678 4.640 0.007 0.000 0.225 29 D C 1.196 177.674 176.300 0.296 0.000 1.121 29 D CA -0.243 53.894 54.000 0.229 0.000 0.853 29 D CB 0.662 41.622 40.800 0.267 0.000 1.043 29 D HN -0.166 nan 8.370 nan 0.000 0.500 30 M N 2.988 122.764 119.600 0.294 0.000 2.539 30 M HA -0.055 4.429 4.480 0.007 0.000 0.261 30 M C 0.805 177.249 176.300 0.241 0.000 1.069 30 M CA 0.710 56.154 55.300 0.240 0.000 1.081 30 M CB -0.491 32.153 32.600 0.072 0.000 1.412 30 M HN 0.459 nan 8.290 nan 0.000 0.482 31 F N -1.737 118.360 119.950 0.246 0.000 2.765 31 F HA 0.018 4.558 4.527 0.021 0.000 0.302 31 F C 0.816 176.884 175.800 0.446 0.000 1.111 31 F CA -0.009 58.161 58.000 0.283 0.000 1.359 31 F CB -0.059 39.052 39.000 0.185 0.000 1.097 31 F HN 0.096 nan 8.300 nan 0.000 0.577 32 H N -0.545 118.820 119.070 0.491 0.000 2.762 32 H HA 0.264 4.824 4.556 0.007 0.000 0.310 32 H C -1.420 174.147 175.328 0.398 0.000 1.004 32 H CA -1.523 54.707 56.048 0.303 0.000 1.267 32 H CB 0.161 30.070 29.762 0.246 0.000 1.437 32 H HN -0.087 nan 8.280 nan 0.000 0.498 33 W N 2.821 124.204 121.300 0.138 0.000 2.736 33 W HA 0.521 5.168 4.660 -0.021 0.000 0.355 33 W C -0.251 176.221 176.519 -0.079 0.000 1.102 33 W CA -0.681 56.665 57.345 0.002 0.000 1.164 33 W CB 1.336 30.844 29.460 0.081 0.000 1.422 33 W HN 0.552 nan 8.180 nan 0.000 0.572 34 Q N 1.193 121.064 119.800 0.118 0.000 2.377 34 Q HA 0.791 5.136 4.340 0.007 0.000 0.271 34 Q C -1.211 174.840 176.000 0.085 0.000 1.077 34 Q CA -0.614 55.237 55.803 0.081 0.000 0.820 34 Q CB 2.197 30.964 28.738 0.048 0.000 1.347 34 Q HN 0.534 nan 8.270 nan 0.000 0.444 35 A N 1.347 124.201 122.820 0.056 0.000 2.454 35 A HA 0.795 5.119 4.320 0.007 0.000 0.302 35 A C -0.995 176.511 177.584 -0.131 0.000 1.079 35 A CA -0.470 51.561 52.037 -0.010 0.000 0.731 35 A CB 1.871 20.873 19.000 0.004 0.000 1.299 35 A HN 0.718 nan 8.150 nan 0.000 0.413 36 T N -0.636 113.795 114.554 -0.205 0.000 2.841 36 T HA 0.749 5.103 4.350 0.007 0.000 0.283 36 T C -0.688 173.873 174.700 -0.231 0.000 1.000 36 T CA -0.363 61.501 62.100 -0.394 0.000 0.977 36 T CB 0.624 69.169 68.868 -0.538 0.000 0.979 36 T HN 0.464 nan 8.240 nan 0.000 0.446 37 I N 3.023 123.476 120.570 -0.196 0.000 2.466 37 I HA 0.393 4.567 4.170 0.007 0.000 0.289 37 I C -0.591 175.560 176.117 0.057 0.000 1.026 37 I CA -1.088 60.180 61.300 -0.054 0.000 1.078 37 I CB 2.160 40.132 38.000 -0.046 0.000 1.249 37 I HN 0.491 nan 8.210 nan 0.000 0.429 38 M N 4.107 123.744 119.600 0.062 0.000 2.216 38 M HA 0.361 4.845 4.480 0.007 0.000 0.356 38 M C 0.572 177.006 176.300 0.224 0.000 1.205 38 M CA -0.232 55.141 55.300 0.121 0.000 1.122 38 M CB 1.262 33.895 32.600 0.055 0.000 1.571 38 M HN 0.575 nan 8.290 nan 0.000 0.464 39 G N 4.240 113.260 108.800 0.367 0.000 2.305 39 G HA2 0.303 4.267 3.960 0.007 0.000 0.243 39 G HA3 0.303 4.267 3.960 0.007 0.000 0.243 39 G C -2.563 172.491 174.900 0.257 0.000 1.288 39 G CA -0.885 44.463 45.100 0.413 0.000 0.901 39 G HN 0.432 nan 8.290 nan 0.000 0.516 40 P HA -0.016 nan 4.420 nan 0.000 0.265 40 P C 0.834 178.232 177.300 0.163 0.000 1.187 40 P CA -0.239 62.963 63.100 0.170 0.000 0.766 40 P CB 0.683 32.486 31.700 0.172 0.000 0.820 41 N N 2.137 120.907 118.700 0.117 0.000 2.331 41 N HA -0.111 4.634 4.740 0.007 0.000 0.180 41 N C 0.552 176.114 175.510 0.086 0.000 1.019 41 N CA 1.101 54.209 53.050 0.095 0.000 0.881 41 N CB -0.232 38.297 38.487 0.071 0.000 0.972 41 N HN 0.577 nan 8.380 nan 0.000 0.435 42 D N 0.431 120.886 120.400 0.090 0.000 2.323 42 D HA -0.007 4.638 4.640 0.007 0.000 0.239 42 D C 0.353 176.708 176.300 0.093 0.000 1.129 42 D CA -0.030 54.018 54.000 0.080 0.000 0.865 42 D CB -0.196 40.649 40.800 0.075 0.000 0.913 42 D HN 0.080 nan 8.370 nan 0.000 0.517 43 S N -0.906 114.859 115.700 0.109 0.000 2.599 43 S HA 0.490 4.964 4.470 0.007 0.000 0.287 43 S C -2.254 172.353 174.600 0.011 0.000 1.105 43 S CA -1.243 57.023 58.200 0.111 0.000 0.899 43 S CB 2.703 66.049 63.200 0.243 0.000 1.100 43 S HN -0.288 nan 8.310 nan 0.000 0.482 44 P HA -0.105 nan 4.420 nan 0.000 0.224 44 P C 0.218 177.312 177.300 -0.344 0.000 1.142 44 P CA 1.324 64.222 63.100 -0.337 0.000 0.778 44 P CB -0.416 30.921 31.700 -0.604 0.000 0.764 45 Y N -1.104 119.293 120.300 0.162 0.000 2.468 45 Y HA 0.211 4.766 4.550 0.008 0.000 0.268 45 Y C 1.507 177.565 175.900 0.264 0.000 1.177 45 Y CA -0.628 57.634 58.100 0.271 0.000 1.265 45 Y CB -0.583 38.048 38.460 0.285 0.000 1.103 45 Y HN -0.021 nan 8.280 nan 0.000 0.522 46 Q N 1.130 121.079 119.800 0.248 0.000 2.269 46 Q HA 0.204 4.549 4.340 0.007 0.000 0.300 46 Q C 1.149 177.247 176.000 0.164 0.000 1.070 46 Q CA 1.415 57.330 55.803 0.187 0.000 0.957 46 Q CB 0.182 28.988 28.738 0.114 0.000 1.131 46 Q HN 0.742 nan 8.270 nan 0.000 0.377 47 G N 2.485 111.374 108.800 0.150 0.000 2.232 47 G HA2 -0.216 3.748 3.960 0.007 0.000 0.226 47 G HA3 -0.216 3.748 3.960 0.007 0.000 0.226 47 G C 0.273 175.217 174.900 0.072 0.000 0.996 47 G CA -0.295 44.861 45.100 0.095 0.000 0.626 47 G HN 0.958 nan 8.290 nan 0.000 0.509 48 G N -0.346 108.530 108.800 0.128 0.000 2.444 48 G HA2 0.606 4.570 3.960 0.007 0.000 0.268 48 G HA3 0.606 4.570 3.960 0.007 0.000 0.268 48 G C -0.257 174.531 174.900 -0.185 0.000 1.203 48 G CA 0.226 45.267 45.100 -0.099 0.000 0.835 48 G HN 0.983 nan 8.290 nan 0.000 0.543 49 V N 2.029 121.720 119.914 -0.371 0.000 2.347 49 V HA 0.451 4.575 4.120 0.007 0.000 0.280 49 V C -0.845 174.957 176.094 -0.487 0.000 1.021 49 V CA -0.511 61.605 62.300 -0.306 0.000 0.847 49 V CB 0.585 32.300 31.823 -0.179 0.000 0.990 49 V HN 0.522 nan 8.190 nan 0.000 0.444 50 F N 4.385 124.246 119.950 -0.149 0.000 2.482 50 F HA 0.680 5.210 4.527 0.005 0.000 0.331 50 F C -0.253 175.316 175.800 -0.385 0.000 1.115 50 F CA -0.684 57.256 58.000 -0.100 0.000 0.955 50 F CB 1.500 40.509 39.000 0.014 0.000 1.136 50 F HN 0.274 nan 8.300 nan 0.000 0.452 51 F N 3.528 123.470 119.950 -0.012 0.000 2.450 51 F HA 0.651 5.182 4.527 0.007 0.000 0.332 51 F C -0.332 175.342 175.800 -0.210 0.000 1.093 51 F CA -0.775 57.168 58.000 -0.095 0.000 1.003 51 F CB 1.380 40.357 39.000 -0.039 0.000 1.151 51 F HN 0.091 nan 8.300 nan 0.000 0.474 52 L N 1.734 122.932 121.223 -0.041 0.000 2.371 52 L HA 0.536 4.881 4.340 0.007 0.000 0.262 52 L C -0.614 176.257 176.870 0.001 0.000 1.006 52 L CA -0.607 54.159 54.840 -0.124 0.000 0.818 52 L CB 2.449 44.363 42.059 -0.242 0.000 1.354 52 L HN 0.521 nan 8.230 nan 0.000 0.415 53 T N 2.987 117.540 114.554 -0.001 0.000 2.823 53 T HA 0.662 5.016 4.350 0.007 0.000 0.279 53 T C -0.208 174.422 174.700 -0.116 0.000 0.998 53 T CA -0.229 61.867 62.100 -0.007 0.000 0.994 53 T CB 1.494 70.380 68.868 0.031 0.000 0.960 53 T HN 0.273 nan 8.240 nan 0.000 0.448 54 I N 3.049 123.513 120.570 -0.176 0.000 2.418 54 I HA 0.341 4.516 4.170 0.007 0.000 0.287 54 I C -0.591 175.227 176.117 -0.498 0.000 1.008 54 I CA -0.761 60.332 61.300 -0.346 0.000 1.104 54 I CB 1.434 39.197 38.000 -0.395 0.000 1.264 54 I HN 0.652 nan 8.210 nan 0.000 0.438 55 H N 5.686 124.558 119.070 -0.331 0.000 2.551 55 H HA 0.432 4.993 4.556 0.009 0.000 0.321 55 H C -1.008 174.078 175.328 -0.402 0.000 1.028 55 H CA -0.416 55.481 56.048 -0.252 0.000 1.215 55 H CB 1.073 30.731 29.762 -0.175 0.000 1.414 55 H HN 0.322 nan 8.280 nan 0.000 0.480 56 F N 5.080 124.968 119.950 -0.104 0.000 2.412 56 F HA 0.223 4.758 4.527 0.013 0.000 0.348 56 F C -1.687 174.165 175.800 0.087 0.000 1.102 56 F CA -2.103 55.763 58.000 -0.224 0.000 1.196 56 F CB 0.457 39.128 39.000 -0.547 0.000 1.144 56 F HN 0.414 nan 8.300 nan 0.000 0.541 57 P HA 0.039 nan 4.420 nan 0.000 0.274 57 P C 0.665 178.178 177.300 0.355 0.000 1.246 57 P CA -0.224 63.006 63.100 0.217 0.000 0.795 57 P CB 0.982 32.762 31.700 0.134 0.000 1.006 58 T N -1.879 112.796 114.554 0.201 0.000 2.881 58 T HA -0.154 4.201 4.350 0.007 0.000 0.270 58 T C 0.769 175.652 174.700 0.305 0.000 1.068 58 T CA 1.445 63.667 62.100 0.203 0.000 1.131 58 T CB -0.979 67.880 68.868 -0.014 0.000 0.871 58 T HN 0.467 nan 8.240 nan 0.000 0.479 59 D N -0.526 120.038 120.400 0.273 0.000 2.395 59 D HA 0.064 4.708 4.640 0.007 0.000 0.226 59 D C 0.164 176.695 176.300 0.384 0.000 1.146 59 D CA -0.811 53.387 54.000 0.329 0.000 0.830 59 D CB -1.199 39.758 40.800 0.261 0.000 0.958 59 D HN 0.489 nan 8.370 nan 0.000 0.501 60 Y N 2.533 122.952 120.300 0.198 0.000 2.702 60 Y HA 0.101 4.650 4.550 -0.002 0.000 0.336 60 Y C -1.406 174.492 175.900 -0.004 0.000 1.235 60 Y CA -1.428 56.728 58.100 0.094 0.000 1.492 60 Y CB 0.940 39.450 38.460 0.083 0.000 1.308 60 Y HN -0.078 nan 8.280 nan 0.000 0.589 61 P HA 0.032 nan 4.420 nan 0.000 0.262 61 P C 0.567 177.651 177.300 -0.360 0.000 1.304 61 P CA 0.587 63.084 63.100 -1.004 0.000 0.859 61 P CB -0.198 30.926 31.700 -0.960 0.000 1.310 62 F N 0.272 120.258 119.950 0.060 0.000 2.407 62 F HA 0.026 4.561 4.527 0.014 0.000 0.299 62 F C 1.350 177.272 175.800 0.203 0.000 1.097 62 F CA 0.809 58.895 58.000 0.142 0.000 1.422 62 F CB -0.146 38.905 39.000 0.084 0.000 1.067 62 F HN -0.216 nan 8.300 nan 0.000 0.539 63 K N 0.651 121.178 120.400 0.211 0.000 2.318 63 K HA 0.369 4.693 4.320 0.007 0.000 0.249 63 K C -2.687 173.605 176.600 -0.513 0.000 0.942 63 K CA -2.475 53.805 56.287 -0.013 0.000 0.808 63 K CB 1.319 33.845 32.500 0.044 0.000 1.189 63 K HN -0.269 nan 8.250 nan 0.000 0.428 64 P HA 0.147 nan 4.420 nan 0.000 0.272 64 P C -2.465 174.422 177.300 -0.688 0.000 1.223 64 P CA -1.132 61.104 63.100 -1.440 0.000 0.784 64 P CB -0.247 30.995 31.700 -0.764 0.000 0.923 65 P HA 0.167 nan 4.420 nan 0.000 0.274 65 P C -0.404 176.656 177.300 -0.399 0.000 1.231 65 P CA -0.157 62.599 63.100 -0.573 0.000 0.790 65 P CB 0.740 31.931 31.700 -0.848 0.000 0.951 66 K N 1.583 121.810 120.400 -0.289 0.000 2.227 66 K HA 0.399 4.723 4.320 0.007 0.000 0.280 66 K C -1.222 175.285 176.600 -0.156 0.000 1.041 66 K CA -0.596 55.594 56.287 -0.161 0.000 0.905 66 K CB 0.468 32.922 32.500 -0.078 0.000 1.068 66 K HN 0.201 nan 8.250 nan 0.000 0.470 67 V N 3.093 122.940 119.914 -0.111 0.000 2.531 67 V HA 0.639 4.763 4.120 0.007 0.000 0.301 67 V C -0.750 175.342 176.094 -0.004 0.000 1.034 67 V CA -0.910 61.335 62.300 -0.091 0.000 0.865 67 V CB 1.368 33.131 31.823 -0.100 0.000 0.995 67 V HN 0.924 nan 8.190 nan 0.000 0.424 68 A N 4.029 126.862 122.820 0.022 0.000 2.386 68 A HA 0.859 5.183 4.320 0.007 0.000 0.311 68 A C -0.990 176.674 177.584 0.133 0.000 1.068 68 A CA -0.518 51.575 52.037 0.094 0.000 0.743 68 A CB 1.004 20.056 19.000 0.087 0.000 1.258 68 A HN 0.637 nan 8.150 nan 0.000 0.429 69 F N 1.329 121.286 119.950 0.012 0.000 2.484 69 F HA 0.272 4.805 4.527 0.010 0.000 0.360 69 F C 1.883 177.734 175.800 0.084 0.000 1.101 69 F CA 1.515 59.545 58.000 0.050 0.000 1.251 69 F CB 1.547 40.561 39.000 0.023 0.000 1.132 69 F HN 0.684 nan 8.300 nan 0.000 0.570 70 T N -2.112 112.576 114.554 0.224 0.000 3.040 70 T HA 0.154 4.508 4.350 0.007 0.000 0.266 70 T C 0.381 175.214 174.700 0.223 0.000 1.005 70 T CA -0.126 62.088 62.100 0.189 0.000 0.906 70 T CB -0.130 68.811 68.868 0.121 0.000 1.082 70 T HN 0.396 nan 8.240 nan 0.000 0.531 71 T N 2.734 117.501 114.554 0.355 0.000 2.795 71 T HA 0.459 4.814 4.350 0.007 0.000 0.282 71 T C -0.118 174.838 174.700 0.427 0.000 0.980 71 T CA -0.683 61.649 62.100 0.385 0.000 1.012 71 T CB 1.765 70.928 68.868 0.491 0.000 0.936 71 T HN 0.274 nan 8.240 nan 0.000 0.457 72 R N 2.840 123.478 120.500 0.229 0.000 2.585 72 R HA 0.369 4.714 4.340 0.007 0.000 0.275 72 R C -0.621 175.950 176.300 0.452 0.000 1.018 72 R CA 0.276 56.458 56.100 0.137 0.000 1.072 72 R CB 0.113 30.133 30.300 -0.467 0.000 0.953 72 R HN 0.650 nan 8.270 nan 0.000 0.419 73 I N 3.961 124.817 120.570 0.476 0.000 2.692 73 I HA 0.172 4.346 4.170 0.007 0.000 0.293 73 I C -1.715 174.675 176.117 0.455 0.000 1.200 73 I CA -1.040 60.565 61.300 0.509 0.000 1.036 73 I CB 1.578 39.610 38.000 0.053 0.000 1.258 73 I HN 0.693 nan 8.210 nan 0.000 0.421 74 Y N 7.368 127.829 120.300 0.267 0.000 2.477 74 Y HA 0.473 5.027 4.550 0.007 0.000 0.349 74 Y C -0.973 174.979 175.900 0.087 0.000 0.977 74 Y CA 0.232 58.207 58.100 -0.209 0.000 1.214 74 Y CB 0.139 38.083 38.460 -0.860 0.000 1.124 74 Y HN 0.621 nan 8.280 nan 0.000 0.521 75 H N 6.933 125.851 119.070 -0.253 0.000 3.129 75 H HA 0.261 4.822 4.556 0.008 0.000 0.342 75 H C -2.330 172.843 175.328 -0.258 0.000 1.092 75 H CA -1.872 54.099 56.048 -0.128 0.000 1.310 75 H CB 2.343 31.976 29.762 -0.216 0.000 1.932 75 H HN 0.303 nan 8.280 nan 0.000 0.507 76 P HA -0.054 nan 4.420 nan 0.000 0.228 76 P C -0.249 177.028 177.300 -0.039 0.000 1.151 76 P CA 1.039 64.030 63.100 -0.181 0.000 0.770 76 P CB 0.268 31.800 31.700 -0.281 0.000 0.786 77 N N -0.911 117.901 118.700 0.187 0.000 2.204 77 N HA 0.253 4.998 4.740 0.007 0.000 0.219 77 N C -0.066 175.352 175.510 -0.153 0.000 1.151 77 N CA -0.133 52.919 53.050 0.004 0.000 0.867 77 N CB 0.439 38.925 38.487 -0.001 0.000 1.043 77 N HN 0.118 nan 8.380 nan 0.000 0.516 78 I N 1.126 121.578 120.570 -0.197 0.000 2.534 78 I HA 0.242 4.417 4.170 0.007 0.000 0.288 78 I C -0.983 175.030 176.117 -0.174 0.000 1.077 78 I CA -1.084 60.032 61.300 -0.307 0.000 1.051 78 I CB 1.565 39.150 38.000 -0.690 0.000 1.234 78 I HN 0.060 nan 8.210 nan 0.000 0.425 79 N N 2.884 121.523 118.700 -0.102 0.000 2.604 79 N HA 0.335 5.080 4.740 0.007 0.000 0.297 79 N C 0.353 175.865 175.510 0.004 0.000 1.266 79 N CA -0.842 52.185 53.050 -0.039 0.000 0.961 79 N CB 0.742 39.214 38.487 -0.024 0.000 1.166 79 N HN 0.347 nan 8.380 nan 0.000 0.601 80 S N -0.838 114.884 115.700 0.036 0.000 2.453 80 S HA -0.039 4.435 4.470 0.007 0.000 0.231 80 S C 0.889 175.513 174.600 0.040 0.000 1.005 80 S CA 0.520 58.752 58.200 0.053 0.000 0.949 80 S CB -0.689 62.546 63.200 0.059 0.000 0.774 80 S HN 0.618 nan 8.310 nan 0.000 0.510 81 N N 0.869 119.588 118.700 0.030 0.000 2.512 81 N HA 0.124 4.869 4.740 0.007 0.000 0.183 81 N C 1.301 176.840 175.510 0.049 0.000 1.073 81 N CA 0.728 53.797 53.050 0.031 0.000 0.911 81 N CB -0.059 38.439 38.487 0.019 0.000 0.964 81 N HN 0.450 nan 8.380 nan 0.000 0.447 82 G N -0.863 107.972 108.800 0.057 0.000 2.176 82 G HA2 -0.303 3.662 3.960 0.007 0.000 0.253 82 G HA3 -0.303 3.662 3.960 0.007 0.000 0.253 82 G C 0.126 175.072 174.900 0.076 0.000 0.979 82 G CA 0.155 45.318 45.100 0.104 0.000 0.641 82 G HN 0.325 nan 8.290 nan 0.000 0.530 83 S N 0.094 115.809 115.700 0.025 0.000 2.558 83 S HA 0.459 4.933 4.470 0.007 0.000 0.288 83 S C 0.523 175.106 174.600 -0.028 0.000 1.318 83 S CA 0.361 58.564 58.200 0.005 0.000 1.056 83 S CB 0.689 63.884 63.200 -0.008 0.000 0.853 83 S HN 0.422 nan 8.310 nan 0.000 0.505 84 I N 1.927 122.486 120.570 -0.018 0.000 2.406 84 I HA 0.237 4.411 4.170 0.007 0.000 0.290 84 I C -0.108 175.980 176.117 -0.047 0.000 0.999 84 I CA -0.421 60.847 61.300 -0.054 0.000 1.124 84 I CB 1.471 39.471 38.000 -0.001 0.000 1.289 84 I HN 0.552 nan 8.210 nan 0.000 0.441 85 C N 8.365 127.622 119.300 -0.070 0.000 2.305 85 C HA 0.449 4.914 4.460 0.007 0.000 0.378 85 C C -0.057 174.913 174.990 -0.032 0.000 1.047 85 C CA -0.223 58.769 59.018 -0.044 0.000 1.385 85 C CB -1.776 25.936 27.740 -0.047 0.000 1.825 85 C HN 0.567 nan 8.230 nan 0.000 0.508 86 L N 5.438 126.656 121.223 -0.009 0.000 2.438 86 L HA 0.347 4.692 4.340 0.007 0.000 0.270 86 L C 0.630 177.519 176.870 0.032 0.000 0.972 86 L CA -0.456 54.390 54.840 0.010 0.000 0.831 86 L CB 1.793 43.865 42.059 0.022 0.000 1.273 86 L HN 0.457 nan 8.230 nan 0.000 0.405 87 D N 2.425 122.845 120.400 0.032 0.000 2.149 87 D HA -0.176 4.469 4.640 0.007 0.000 0.198 87 D C 1.936 178.285 176.300 0.082 0.000 0.990 87 D CA 1.666 55.693 54.000 0.044 0.000 0.839 87 D CB 0.217 41.034 40.800 0.030 0.000 0.948 87 D HN 0.695 nan 8.370 nan 0.000 0.460 88 I N -1.995 118.636 120.570 0.102 0.000 2.830 88 I HA -0.083 4.091 4.170 0.007 0.000 0.263 88 I C 1.809 178.117 176.117 0.319 0.000 1.230 88 I CA 0.771 62.181 61.300 0.184 0.000 1.480 88 I CB -0.298 37.786 38.000 0.140 0.000 1.095 88 I HN -0.121 nan 8.210 nan 0.000 0.455 89 L N 0.118 121.451 121.223 0.183 0.000 2.558 89 L HA 0.187 4.531 4.340 0.007 0.000 0.225 89 L C 2.186 179.096 176.870 0.066 0.000 1.128 89 L CA 0.343 55.247 54.840 0.106 0.000 0.868 89 L CB -0.303 41.777 42.059 0.034 0.000 1.006 89 L HN 0.252 nan 8.230 nan 0.000 0.454 90 R N -0.546 120.010 120.500 0.092 0.000 2.051 90 R HA 0.139 4.483 4.340 0.007 0.000 0.121 90 R C 2.054 178.413 176.300 0.097 0.000 1.832 90 R CA 0.717 56.857 56.100 0.066 0.000 1.595 90 R CB -0.390 29.935 30.300 0.041 0.000 1.315 90 R HN 0.051 nan 8.270 nan 0.000 0.472 91 S N 0.624 116.371 115.700 0.079 0.000 2.489 91 S HA -0.017 4.457 4.470 0.007 0.000 0.228 91 S C 1.162 175.821 174.600 0.099 0.000 0.995 91 S CA 0.627 58.875 58.200 0.080 0.000 0.934 91 S CB 0.196 63.426 63.200 0.051 0.000 0.771 91 S HN 0.259 nan 8.310 nan 0.000 0.522 92 Q N 0.246 120.112 119.800 0.109 0.000 2.204 92 Q HA 0.234 4.579 4.340 0.007 0.000 0.209 92 Q C -0.262 175.802 176.000 0.108 0.000 0.861 92 Q CA -0.347 55.506 55.803 0.083 0.000 0.971 92 Q CB -0.178 28.587 28.738 0.045 0.000 1.095 92 Q HN 0.729 nan 8.270 nan 0.000 0.486 93 W N 2.528 123.831 121.300 0.005 0.000 2.181 93 W HA 0.192 4.852 4.660 -0.001 0.000 0.335 93 W C -0.179 176.337 176.519 -0.005 0.000 1.310 93 W CA 0.596 57.942 57.345 0.002 0.000 1.226 93 W CB 0.810 30.278 29.460 0.014 0.000 1.155 93 W HN 0.020 nan 8.180 nan 0.000 0.565 94 S N 4.376 119.513 115.700 -0.939 0.000 2.564 94 S HA 0.437 4.912 4.470 0.007 0.000 0.274 94 S C -2.176 171.854 174.600 -0.950 0.000 1.124 94 S CA -1.404 56.405 58.200 -0.652 0.000 0.869 94 S CB 2.448 65.434 63.200 -0.358 0.000 1.105 94 S HN 0.271 nan 8.310 nan 0.000 0.472 95 P HA -0.038 nan 4.420 nan 0.000 0.220 95 P C 1.236 178.292 177.300 -0.406 0.000 1.144 95 P CA 1.683 64.547 63.100 -0.393 0.000 0.800 95 P CB -0.140 31.375 31.700 -0.307 0.000 0.772 96 A N -1.545 121.042 122.820 -0.387 0.000 2.167 96 A HA 0.014 4.338 4.320 0.007 0.000 0.214 96 A C 1.060 178.443 177.584 -0.336 0.000 1.151 96 A CA 0.339 52.198 52.037 -0.296 0.000 0.735 96 A CB -0.915 17.956 19.000 -0.215 0.000 0.802 96 A HN 0.135 nan 8.150 nan 0.000 0.467 97 L N 0.775 121.650 121.223 -0.581 0.000 2.436 97 L HA 0.339 4.683 4.340 0.007 0.000 0.265 97 L C 0.794 177.508 176.870 -0.261 0.000 1.168 97 L CA -0.072 54.434 54.840 -0.556 0.000 0.815 97 L CB 1.179 42.586 42.059 -1.087 0.000 1.109 97 L HN 0.406 nan 8.230 nan 0.000 0.462 98 T N -2.464 112.087 114.554 -0.006 0.000 2.887 98 T HA 0.398 4.752 4.350 0.007 0.000 0.292 98 T C 1.126 175.987 174.700 0.269 0.000 1.087 98 T CA -0.899 61.312 62.100 0.185 0.000 1.009 98 T CB 1.468 70.393 68.868 0.095 0.000 1.203 98 T HN 0.233 nan 8.240 nan 0.000 0.518 99 I N 1.112 121.844 120.570 0.270 0.000 2.208 99 I HA -0.171 4.003 4.170 0.007 0.000 0.245 99 I C 2.830 179.034 176.117 0.145 0.000 1.097 99 I CA 1.782 63.188 61.300 0.178 0.000 1.363 99 I CB -1.618 36.454 38.000 0.121 0.000 1.051 99 I HN 0.913 nan 8.210 nan 0.000 0.413 100 S N 0.728 116.511 115.700 0.137 0.000 2.365 100 S HA -0.295 4.179 4.470 0.007 0.000 0.225 100 S C 2.125 176.771 174.600 0.076 0.000 1.039 100 S CA 2.123 60.383 58.200 0.100 0.000 1.033 100 S CB -0.121 63.127 63.200 0.081 0.000 0.887 100 S HN 0.295 nan 8.310 nan 0.000 0.447 101 K N 0.391 120.833 120.400 0.071 0.000 2.057 101 K HA 0.023 4.348 4.320 0.007 0.000 0.207 101 K C 1.923 178.563 176.600 0.068 0.000 1.049 101 K CA 1.449 57.766 56.287 0.049 0.000 0.931 101 K CB -0.608 31.903 32.500 0.018 0.000 0.714 101 K HN 0.300 nan 8.250 nan 0.000 0.440 102 V N 0.924 120.904 119.914 0.109 0.000 2.343 102 V HA -0.255 3.870 4.120 0.007 0.000 0.247 102 V C 2.150 178.282 176.094 0.062 0.000 1.051 102 V CA 1.746 64.109 62.300 0.106 0.000 1.036 102 V CB -0.406 31.495 31.823 0.130 0.000 0.654 102 V HN 0.274 nan 8.190 nan 0.000 0.451 103 L N -0.871 120.386 121.223 0.057 0.000 2.056 103 L HA -0.160 4.185 4.340 0.007 0.000 0.207 103 L C 2.412 179.300 176.870 0.031 0.000 1.078 103 L CA 1.386 56.248 54.840 0.036 0.000 0.749 103 L CB -0.562 41.523 42.059 0.042 0.000 0.901 103 L HN 0.283 nan 8.230 nan 0.000 0.433 104 L N -0.965 120.280 121.223 0.036 0.000 2.042 104 L HA -0.217 4.128 4.340 0.007 0.000 0.210 104 L C 2.721 179.607 176.870 0.026 0.000 1.076 104 L CA 1.135 55.992 54.840 0.030 0.000 0.749 104 L CB -0.550 41.526 42.059 0.028 0.000 0.893 104 L HN 0.219 nan 8.230 nan 0.000 0.432 105 S N -0.015 115.702 115.700 0.028 0.000 2.382 105 S HA -0.103 4.371 4.470 0.007 0.000 0.228 105 S C 1.936 176.544 174.600 0.013 0.000 1.027 105 S CA 1.131 59.344 58.200 0.022 0.000 0.991 105 S CB -0.167 63.052 63.200 0.031 0.000 0.823 105 S HN 0.289 nan 8.310 nan 0.000 0.469 106 I N 0.803 121.383 120.570 0.018 0.000 2.202 106 I HA -0.205 3.969 4.170 0.007 0.000 0.242 106 I C 2.336 178.451 176.117 -0.004 0.000 1.091 106 I CA 0.728 62.034 61.300 0.010 0.000 1.368 106 I CB -0.549 37.482 38.000 0.052 0.000 1.058 106 I HN 0.348 nan 8.210 nan 0.000 0.410 107 C N -0.136 119.171 119.300 0.011 0.000 2.401 107 C HA -0.199 4.266 4.460 0.007 0.000 0.276 107 C C 3.312 178.318 174.990 0.028 0.000 1.233 107 C CA 1.494 60.523 59.018 0.018 0.000 1.753 107 C CB -1.051 26.706 27.740 0.029 0.000 2.029 107 C HN 0.546 nan 8.230 nan 0.000 0.478 108 S N 0.170 115.885 115.700 0.025 0.000 2.370 108 S HA -0.126 4.349 4.470 0.007 0.000 0.226 108 S C 1.739 176.361 174.600 0.036 0.000 1.033 108 S CA 1.401 59.620 58.200 0.031 0.000 1.011 108 S CB -0.303 62.911 63.200 0.022 0.000 0.852 108 S HN 0.614 nan 8.310 nan 0.000 0.457 109 L N 0.496 121.728 121.223 0.015 0.000 2.083 109 L HA -0.085 4.259 4.340 0.007 0.000 0.209 109 L C 2.232 179.191 176.870 0.150 0.000 1.083 109 L CA 0.604 55.462 54.840 0.030 0.000 0.752 109 L CB -0.385 41.629 42.059 -0.074 0.000 0.899 109 L HN 0.328 nan 8.230 nan 0.000 0.433 110 L N -0.876 120.383 121.223 0.059 0.000 2.093 110 L HA -0.194 4.151 4.340 0.007 0.000 0.208 110 L C 2.534 179.563 176.870 0.266 0.000 1.085 110 L CA 1.484 56.382 54.840 0.098 0.000 0.755 110 L CB -0.936 41.059 42.059 -0.107 0.000 0.904 110 L HN 0.330 nan 8.230 nan 0.000 0.435 111 C N -1.063 118.341 119.300 0.173 0.000 2.476 111 C HA -0.031 4.433 4.460 0.007 0.000 0.278 111 C C 0.756 175.834 174.990 0.145 0.000 1.274 111 C CA -0.023 59.096 59.018 0.168 0.000 1.713 111 C CB -0.497 27.311 27.740 0.113 0.000 2.039 111 C HN 0.417 nan 8.230 nan 0.000 0.484 112 D N 0.513 120.969 120.400 0.092 0.000 2.400 112 D HA 0.260 4.905 4.640 0.007 0.000 0.272 112 D C -2.610 173.651 176.300 -0.064 0.000 1.220 112 D CA -0.707 53.317 54.000 0.040 0.000 0.897 112 D CB 0.746 41.573 40.800 0.046 0.000 1.134 112 D HN 0.160 nan 8.370 nan 0.000 0.507 113 P HA -0.041 nan 4.420 nan 0.000 0.269 113 P C -0.081 176.948 177.300 -0.452 0.000 1.211 113 P CA -0.011 62.765 63.100 -0.539 0.000 0.781 113 P CB 0.635 31.518 31.700 -1.362 0.000 0.877 114 N N 2.166 120.685 118.700 -0.301 0.000 2.626 114 N HA 0.211 4.956 4.740 0.007 0.000 0.242 114 N C -1.950 173.456 175.510 -0.174 0.000 1.005 114 N CA -2.540 50.403 53.050 -0.178 0.000 0.905 114 N CB 0.636 39.075 38.487 -0.080 0.000 1.128 114 N HN 0.131 nan 8.380 nan 0.000 0.512 115 P HA 0.025 nan 4.420 nan 0.000 0.233 115 P C -0.054 177.226 177.300 -0.033 0.000 1.167 115 P CA 0.680 63.745 63.100 -0.060 0.000 0.770 115 P CB 0.572 32.330 31.700 0.098 0.000 0.837 116 D N -0.235 120.148 120.400 -0.027 0.000 2.363 116 D HA -0.034 4.610 4.640 0.007 0.000 0.220 116 D C 0.133 176.417 176.300 -0.026 0.000 0.994 116 D CA 0.978 54.967 54.000 -0.019 0.000 0.890 116 D CB -0.356 40.437 40.800 -0.012 0.000 0.906 116 D HN 0.108 nan 8.370 nan 0.000 0.530 117 D N 0.627 121.003 120.400 -0.039 0.000 2.590 117 D HA 0.125 4.769 4.640 0.007 0.000 0.280 117 D C -2.267 174.005 176.300 -0.046 0.000 1.197 117 D CA -1.545 52.433 54.000 -0.037 0.000 0.967 117 D CB 1.175 41.953 40.800 -0.036 0.000 0.987 117 D HN 0.106 nan 8.370 nan 0.000 0.508 118 P HA 0.029 nan 4.420 nan 0.000 0.237 118 P C 1.109 178.384 177.300 -0.043 0.000 1.788 118 P CA -0.403 62.669 63.100 -0.046 0.000 1.061 118 P CB 0.486 32.166 31.700 -0.034 0.000 1.967 119 L N 3.629 124.823 121.223 -0.048 0.000 2.131 119 L HA -0.064 4.281 4.340 0.007 0.000 0.210 119 L C 0.601 177.444 176.870 -0.044 0.000 1.092 119 L CA 1.818 56.633 54.840 -0.042 0.000 0.759 119 L CB 0.039 42.070 42.059 -0.048 0.000 0.903 119 L HN -0.037 nan 8.230 nan 0.000 0.435 120 V N 0.685 120.561 119.914 -0.062 0.000 2.266 120 V HA 0.259 4.384 4.120 0.007 0.000 0.271 120 V C -1.518 174.534 176.094 -0.069 0.000 1.032 120 V CA -1.065 61.194 62.300 -0.068 0.000 0.806 120 V CB 0.687 32.447 31.823 -0.105 0.000 1.052 120 V HN 0.069 nan 8.190 nan 0.000 0.449 121 P HA -0.223 nan 4.420 nan 0.000 0.216 121 P C 1.664 178.947 177.300 -0.028 0.000 1.157 121 P CA 1.412 64.494 63.100 -0.030 0.000 0.880 121 P CB 0.529 32.220 31.700 -0.014 0.000 0.791 122 E N -0.478 119.709 120.200 -0.022 0.000 2.085 122 E HA -0.190 4.164 4.350 0.007 0.000 0.194 122 E C 1.860 178.445 176.600 -0.026 0.000 0.994 122 E CA 1.231 57.628 56.400 -0.005 0.000 0.801 122 E CB -0.531 29.180 29.700 0.018 0.000 0.743 122 E HN 0.159 nan 8.360 nan 0.000 0.453 123 I N 0.484 120.984 120.570 -0.115 0.000 2.353 123 I HA -0.168 4.006 4.170 0.007 0.000 0.248 123 I C 2.546 178.613 176.117 -0.083 0.000 1.119 123 I CA 0.695 61.875 61.300 -0.200 0.000 1.417 123 I CB -0.379 37.302 38.000 -0.532 0.000 1.078 123 I HN 0.180 nan 8.210 nan 0.000 0.421 124 A N 1.404 124.173 122.820 -0.085 0.000 1.883 124 A HA -0.262 4.063 4.320 0.007 0.000 0.217 124 A C 2.478 180.069 177.584 0.012 0.000 1.186 124 A CA 2.000 54.008 52.037 -0.048 0.000 0.624 124 A CB -0.696 18.271 19.000 -0.055 0.000 0.822 124 A HN 0.398 nan 8.150 nan 0.000 0.444 125 R N -0.102 120.401 120.500 0.005 0.000 2.070 125 R HA -0.114 4.230 4.340 0.007 0.000 0.233 125 R C 1.997 178.313 176.300 0.026 0.000 1.137 125 R CA 2.023 58.131 56.100 0.013 0.000 0.945 125 R CB -0.507 29.800 30.300 0.012 0.000 0.845 125 R HN 0.506 nan 8.270 nan 0.000 0.430 126 I N 0.114 120.717 120.570 0.055 0.000 2.208 126 I HA -0.311 3.864 4.170 0.007 0.000 0.245 126 I C 2.352 178.517 176.117 0.080 0.000 1.097 126 I CA 1.519 62.874 61.300 0.091 0.000 1.363 126 I CB -0.503 37.601 38.000 0.173 0.000 1.051 126 I HN 0.299 nan 8.210 nan 0.000 0.413 127 Y N 1.821 122.078 120.300 -0.072 0.000 2.224 127 Y HA -0.313 4.241 4.550 0.008 0.000 0.289 127 Y C 2.560 178.349 175.900 -0.185 0.000 1.146 127 Y CA 1.981 59.924 58.100 -0.262 0.000 1.182 127 Y CB -0.130 38.014 38.460 -0.526 0.000 0.983 127 Y HN -0.002 nan 8.280 nan 0.000 0.524 128 K N -0.842 119.507 120.400 -0.085 0.000 2.103 128 K HA -0.091 4.233 4.320 0.007 0.000 0.204 128 K C 1.778 178.294 176.600 -0.140 0.000 1.052 128 K CA 1.782 57.996 56.287 -0.121 0.000 0.945 128 K CB -0.125 32.363 32.500 -0.020 0.000 0.722 128 K HN 0.450 nan 8.250 nan 0.000 0.443 129 T N -3.642 110.859 114.554 -0.089 0.000 2.975 129 T HA 0.180 4.535 4.350 0.007 0.000 0.257 129 T C -0.283 174.384 174.700 -0.055 0.000 1.003 129 T CA -0.193 61.869 62.100 -0.063 0.000 0.932 129 T CB 0.275 69.125 68.868 -0.030 0.000 1.087 129 T HN 0.023 nan 8.240 nan 0.000 0.512 130 D N 0.540 120.909 120.400 -0.052 0.000 2.849 130 D HA 0.384 5.029 4.640 0.007 0.000 0.314 130 D C 0.964 177.253 176.300 -0.018 0.000 1.210 130 D CA -0.427 53.559 54.000 -0.024 0.000 0.756 130 D CB 0.992 41.799 40.800 0.011 0.000 1.222 130 D HN -0.039 nan 8.370 nan 0.000 0.521 131 R N 1.238 121.686 120.500 -0.087 0.000 2.127 131 R HA -0.159 4.185 4.340 0.007 0.000 0.238 131 R C 1.680 178.001 176.300 0.035 0.000 1.134 131 R CA 1.883 57.929 56.100 -0.090 0.000 0.975 131 R CB 0.016 30.179 30.300 -0.230 0.000 0.865 131 R HN 0.371 nan 8.270 nan 0.000 0.447 132 D N -0.002 120.398 120.400 0.000 0.000 2.123 132 D HA -0.268 4.377 4.640 0.007 0.000 0.196 132 D C 1.534 177.837 176.300 0.006 0.000 0.992 132 D CA 1.403 55.404 54.000 0.003 0.000 0.833 132 D CB -0.327 40.466 40.800 -0.012 0.000 0.954 132 D HN 0.328 nan 8.370 nan 0.000 0.455 133 K N -0.273 120.139 120.400 0.020 0.000 2.062 133 K HA -0.202 4.122 4.320 0.007 0.000 0.205 133 K C 2.468 179.075 176.600 0.012 0.000 1.051 133 K CA 0.697 56.988 56.287 0.007 0.000 0.941 133 K CB -0.394 32.121 32.500 0.025 0.000 0.719 133 K HN 0.180 nan 8.250 nan 0.000 0.440 134 Y N 2.051 122.350 120.300 -0.002 0.000 2.165 134 Y HA -0.275 4.279 4.550 0.007 0.000 0.286 134 Y C 1.725 177.618 175.900 -0.012 0.000 1.155 134 Y CA 2.000 60.147 58.100 0.080 0.000 1.164 134 Y CB -0.344 38.203 38.460 0.146 0.000 0.978 134 Y HN 0.188 nan 8.280 nan 0.000 0.513 135 N N 0.583 119.205 118.700 -0.130 0.000 2.120 135 N HA -0.185 4.559 4.740 0.007 0.000 0.188 135 N C 2.026 177.371 175.510 -0.275 0.000 1.024 135 N CA 1.600 54.506 53.050 -0.241 0.000 0.852 135 N CB -0.552 37.910 38.487 -0.043 0.000 1.003 135 N HN 0.465 nan 8.380 nan 0.000 0.424 136 R N 0.785 121.167 120.500 -0.195 0.000 2.066 136 R HA 0.035 4.379 4.340 0.007 0.000 0.232 136 R C 2.160 178.317 176.300 -0.239 0.000 1.131 136 R CA 0.994 56.992 56.100 -0.169 0.000 0.955 136 R CB -0.220 30.014 30.300 -0.110 0.000 0.851 136 R HN 0.142 nan 8.270 nan 0.000 0.432 137 I N 0.422 120.760 120.570 -0.386 0.000 2.252 137 I HA -0.221 3.954 4.170 0.007 0.000 0.245 137 I C 2.321 178.059 176.117 -0.631 0.000 1.102 137 I CA 1.103 62.045 61.300 -0.597 0.000 1.385 137 I CB -0.190 37.162 38.000 -1.079 0.000 1.064 137 I HN 0.146 nan 8.210 nan 0.000 0.414 138 S N 0.375 115.682 115.700 -0.654 0.000 2.370 138 S HA -0.195 4.279 4.470 0.007 0.000 0.226 138 S C 2.118 176.600 174.600 -0.196 0.000 1.033 138 S CA 1.328 59.268 58.200 -0.434 0.000 1.011 138 S CB -0.317 62.386 63.200 -0.828 0.000 0.852 138 S HN 0.348 nan 8.310 nan 0.000 0.457 139 R N 0.681 121.049 120.500 -0.222 0.000 2.096 139 R HA -0.056 4.288 4.340 0.007 0.000 0.235 139 R C 2.326 178.646 176.300 0.033 0.000 1.127 139 R CA 1.257 57.312 56.100 -0.075 0.000 0.968 139 R CB -0.139 30.108 30.300 -0.089 0.000 0.861 139 R HN 0.505 nan 8.270 nan 0.000 0.440 140 E N -0.843 119.379 120.200 0.036 0.000 2.047 140 E HA -0.198 4.156 4.350 0.007 0.000 0.191 140 E C 1.627 178.394 176.600 0.278 0.000 0.987 140 E CA 1.124 57.597 56.400 0.123 0.000 0.799 140 E CB -0.067 29.703 29.700 0.116 0.000 0.752 140 E HN 0.345 nan 8.360 nan 0.000 0.449 141 W N 0.916 122.258 121.300 0.069 0.000 2.374 141 W HA -0.102 4.561 4.660 0.006 0.000 0.288 141 W C 2.353 179.063 176.519 0.318 0.000 1.218 141 W CA 1.090 58.603 57.345 0.281 0.000 1.245 141 W CB -1.015 28.689 29.460 0.406 0.000 1.126 141 W HN 0.050 nan 8.180 nan 0.000 0.545 142 T N 0.072 114.921 114.554 0.492 0.000 2.708 142 T HA -0.234 4.120 4.350 0.007 0.000 0.266 142 T C 1.728 176.543 174.700 0.192 0.000 1.037 142 T CA 1.826 64.172 62.100 0.411 0.000 1.146 142 T CB -0.336 68.769 68.868 0.395 0.000 0.865 142 T HN 0.221 nan 8.240 nan 0.000 0.435 143 Q N 0.440 120.314 119.800 0.122 0.000 2.050 143 Q HA -0.132 4.212 4.340 0.007 0.000 0.202 143 Q C 2.390 178.357 176.000 -0.055 0.000 0.980 143 Q CA 1.425 57.243 55.803 0.026 0.000 0.840 143 Q CB -0.163 28.583 28.738 0.012 0.000 0.898 143 Q HN 0.255 nan 8.270 nan 0.000 0.424 144 K N 0.006 120.319 120.400 -0.144 0.000 2.097 144 K HA -0.140 4.184 4.320 0.007 0.000 0.205 144 K C 1.041 177.345 176.600 -0.492 0.000 1.050 144 K CA 1.489 57.514 56.287 -0.437 0.000 0.938 144 K CB 0.032 32.050 32.500 -0.805 0.000 0.718 144 K HN 0.231 nan 8.250 nan 0.000 0.442 145 Y N -1.878 118.437 120.300 0.024 0.000 2.483 145 Y HA 0.432 4.986 4.550 0.007 0.000 0.258 145 Y C 1.405 177.306 175.900 0.001 0.000 1.083 145 Y CA 0.174 58.284 58.100 0.018 0.000 1.283 145 Y CB 0.470 38.959 38.460 0.049 0.000 1.178 145 Y HN 0.104 nan 8.280 nan 0.000 0.515 146 A N -0.522 122.343 122.820 0.076 0.000 2.503 146 A HA 0.488 4.812 4.320 0.007 0.000 0.263 146 A C 0.348 177.855 177.584 -0.128 0.000 1.258 146 A CA -0.048 51.888 52.037 -0.168 0.000 0.936 146 A CB -0.110 18.477 19.000 -0.687 0.000 1.070 146 A HN 0.189 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.575 119.600 -0.042 0.000 2.572 147 M HA 0.000 4.484 4.480 0.007 0.000 0.227 147 M CA 0.000 55.283 55.300 -0.027 0.000 0.988 147 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411