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 2hwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PTLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.260 121.957 118.700 -0.006 0.000 2.442 2 N HA 0.433 5.173 4.740 0.000 0.000 0.265 2 N C -0.537 174.893 175.510 -0.134 0.000 1.138 2 N CA 0.243 53.269 53.050 -0.040 0.000 0.956 2 N CB 1.419 39.913 38.487 0.012 0.000 1.067 2 N HN 0.302 nan 8.380 nan 0.000 0.474 3 L N 3.550 124.669 121.223 -0.173 0.000 2.331 3 L HA 0.546 4.887 4.340 0.000 0.000 0.275 3 L C -1.938 174.876 176.870 -0.093 0.000 1.022 3 L CA -1.965 52.762 54.840 -0.189 0.000 0.812 3 L CB 1.502 43.401 42.059 -0.267 0.000 1.257 3 L HN 0.254 nan 8.230 nan 0.000 0.435 4 P HA 0.164 nan 4.420 nan 0.000 0.274 4 P C -2.163 175.108 177.300 -0.048 0.000 1.231 4 P CA -1.218 61.859 63.100 -0.039 0.000 0.790 4 P CB 0.206 31.898 31.700 -0.015 0.000 0.951 5 P HA 0.019 nan 4.420 nan 0.000 0.236 5 P C 0.930 178.191 177.300 -0.065 0.000 1.177 5 P CA 0.478 63.550 63.100 -0.046 0.000 0.773 5 P CB -0.030 31.653 31.700 -0.029 0.000 0.878 6 G N 1.330 110.093 108.800 -0.061 0.000 2.683 6 G HA2 0.244 4.204 3.960 0.000 0.000 0.260 6 G HA3 0.244 4.204 3.960 0.000 0.000 0.260 6 G C -0.095 174.682 174.900 -0.206 0.000 1.238 6 G CA -0.289 44.762 45.100 -0.081 0.000 0.934 6 G HN 0.444 nan 8.290 nan 0.000 0.534 7 N N -3.258 115.298 118.700 -0.239 0.000 2.761 7 N HA 0.451 5.191 4.740 0.000 0.000 0.283 7 N C -0.982 174.298 175.510 -0.383 0.000 1.377 7 N CA -0.933 51.848 53.050 -0.449 0.000 0.791 7 N CB 1.013 39.361 38.487 -0.232 0.000 1.540 7 N HN 0.339 nan 8.380 nan 0.000 0.539 8 Y N -1.052 119.275 120.300 0.046 0.000 2.720 8 Y HA 0.469 5.019 4.550 0.000 0.000 0.277 8 Y C 1.123 177.048 175.900 0.041 0.000 1.144 8 Y CA -0.798 57.332 58.100 0.050 0.000 1.221 8 Y CB -0.065 38.433 38.460 0.064 0.000 1.163 8 Y HN 0.489 nan 8.280 nan 0.000 0.537 9 K N 1.088 121.542 120.400 0.091 0.000 2.097 9 K HA -0.090 4.230 4.320 0.000 0.000 0.206 9 K C 0.355 176.997 176.600 0.071 0.000 1.049 9 K CA 1.322 57.650 56.287 0.069 0.000 0.933 9 K CB 0.126 32.644 32.500 0.029 0.000 0.717 9 K HN 0.321 nan 8.250 nan 0.000 0.442 10 K N 0.210 120.653 120.400 0.071 0.000 2.306 10 K HA 0.329 4.650 4.320 0.000 0.000 0.236 10 K C -2.607 174.035 176.600 0.070 0.000 1.013 10 K CA -2.172 54.150 56.287 0.057 0.000 0.857 10 K CB 1.101 33.624 32.500 0.038 0.000 1.214 10 K HN -0.167 nan 8.250 nan 0.000 0.449 11 P HA 0.070 nan 4.420 nan 0.000 0.275 11 P C -0.549 176.776 177.300 0.043 0.000 1.266 11 P CA -0.097 63.024 63.100 0.035 0.000 0.793 11 P CB 1.004 32.709 31.700 0.008 0.000 1.074 12 T N -1.152 113.425 114.554 0.038 0.000 2.802 12 T HA 0.514 4.864 4.350 0.000 0.000 0.311 12 T C -1.355 173.378 174.700 0.055 0.000 1.405 12 T CA -0.675 61.459 62.100 0.056 0.000 1.016 12 T CB 0.511 69.435 68.868 0.094 0.000 1.352 12 T HN 0.167 nan 8.240 nan 0.000 0.498 13 L N 2.549 123.831 121.223 0.098 0.000 2.334 13 L HA 0.666 5.006 4.340 0.000 0.000 0.272 13 L C -0.634 176.397 176.870 0.268 0.000 1.020 13 L CA -1.074 53.866 54.840 0.166 0.000 0.812 13 L CB 1.552 43.715 42.059 0.174 0.000 1.264 13 L HN 0.460 nan 8.230 nan 0.000 0.439 14 L N 2.487 123.900 121.223 0.316 0.000 2.318 14 L HA 0.342 4.682 4.340 0.000 0.000 0.277 14 L C -1.176 176.007 176.870 0.521 0.000 1.008 14 L CA -0.530 54.516 54.840 0.343 0.000 0.846 14 L CB 1.272 43.361 42.059 0.051 0.000 1.220 14 L HN 0.439 nan 8.230 nan 0.000 0.423 15 Y N 3.942 124.445 120.300 0.337 0.000 2.367 15 Y HA 0.254 4.804 4.550 0.000 0.000 0.342 15 Y C 0.019 175.906 175.900 -0.022 0.000 0.979 15 Y CA -0.507 57.611 58.100 0.031 0.000 1.161 15 Y CB 1.113 39.537 38.460 -0.061 0.000 1.155 15 Y HN 0.592 nan 8.280 nan 0.000 0.503 16 C N 6.562 125.464 119.300 -0.663 0.000 2.394 16 C HA 0.237 4.697 4.460 0.000 0.000 0.362 16 C C 1.666 176.090 174.990 -0.945 0.000 1.268 16 C CA 0.361 58.824 59.018 -0.925 0.000 1.828 16 C CB -1.129 26.149 27.740 -0.770 0.000 2.442 16 C HN 1.058 nan 8.230 nan 0.000 0.549 17 S N 4.487 119.779 115.700 -0.679 0.000 2.447 17 S HA -0.166 4.304 4.470 0.000 0.000 0.233 17 S C 1.700 176.076 174.600 -0.372 0.000 1.006 17 S CA 1.547 59.487 58.200 -0.433 0.000 0.957 17 S CB -0.442 62.584 63.200 -0.291 0.000 0.773 17 S HN 0.889 nan 8.310 nan 0.000 0.507 18 N N 2.759 121.216 118.700 -0.404 0.000 2.025 18 N HA -0.046 4.694 4.740 0.000 0.000 0.194 18 N C 1.555 176.947 175.510 -0.196 0.000 1.044 18 N CA 2.116 55.003 53.050 -0.271 0.000 0.851 18 N CB -0.999 37.333 38.487 -0.259 0.000 1.036 18 N HN 0.549 nan 8.380 nan 0.000 0.422 19 G N -3.004 105.686 108.800 -0.183 0.000 3.228 19 G HA2 0.372 4.332 3.960 0.000 0.000 0.245 19 G HA3 0.372 4.332 3.960 0.000 0.000 0.245 19 G C 0.606 175.248 174.900 -0.431 0.000 1.051 19 G CA 0.338 45.347 45.100 -0.151 0.000 0.809 19 G HN 0.655 nan 8.290 nan 0.000 0.531 20 G N 0.386 108.853 108.800 -0.555 0.000 2.137 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 20 G C 0.102 174.539 174.900 -0.771 0.000 1.002 20 G CA -0.026 44.644 45.100 -0.717 0.000 0.702 20 G HN 0.609 nan 8.290 nan 0.000 0.515 21 H N -0.941 117.801 119.070 -0.546 0.000 2.481 21 H HA 0.523 5.079 4.556 0.000 0.000 0.339 21 H C 0.001 175.088 175.328 -0.402 0.000 1.131 21 H CA -0.170 55.676 56.048 -0.336 0.000 1.301 21 H CB 0.800 30.466 29.762 -0.159 0.000 1.476 21 H HN 0.083 nan 8.280 nan 0.000 0.529 22 F N 1.478 121.550 119.950 0.203 0.000 2.404 22 F HA 0.080 4.607 4.527 0.000 0.000 0.345 22 F C 0.491 176.386 175.800 0.159 0.000 1.110 22 F CA -0.769 57.352 58.000 0.202 0.000 1.130 22 F CB 0.653 39.761 39.000 0.180 0.000 1.129 22 F HN 0.273 nan 8.300 nan 0.000 0.500 23 L N 4.622 126.026 121.223 0.302 0.000 2.499 23 L HA 0.217 4.558 4.340 0.000 0.000 0.273 23 L C -0.029 176.910 176.870 0.114 0.000 1.195 23 L CA 0.428 55.358 54.840 0.150 0.000 0.882 23 L CB 0.097 42.156 42.059 -0.000 0.000 1.133 23 L HN 0.691 nan 8.230 nan 0.000 0.483 24 R N 5.130 125.674 120.500 0.073 0.000 2.621 24 R HA 0.625 4.965 4.340 0.000 0.000 0.292 24 R C -1.469 174.841 176.300 0.016 0.000 0.969 24 R CA -0.644 55.497 56.100 0.069 0.000 0.887 24 R CB 1.102 31.463 30.300 0.102 0.000 1.180 24 R HN 0.732 nan 8.270 nan 0.000 0.450 25 I N 6.312 126.888 120.570 0.010 0.000 2.390 25 I HA 0.243 4.413 4.170 0.000 0.000 0.283 25 I C -0.209 175.854 176.117 -0.090 0.000 1.016 25 I CA -0.620 60.658 61.300 -0.037 0.000 1.151 25 I CB 1.429 39.397 38.000 -0.053 0.000 1.293 25 I HN 0.445 nan 8.210 nan 0.000 0.458 26 L N 7.606 128.744 121.223 -0.142 0.000 2.436 26 L HA 0.227 4.567 4.340 0.000 0.000 0.265 26 L C -1.243 175.457 176.870 -0.285 0.000 1.168 26 L CA -1.398 53.249 54.840 -0.321 0.000 0.815 26 L CB 0.486 42.426 42.059 -0.197 0.000 1.109 26 L HN 0.297 nan 8.230 nan 0.000 0.462 27 P HA -0.214 nan 4.420 nan 0.000 0.217 27 P C 0.665 177.908 177.300 -0.094 0.000 1.148 27 P CA 1.312 64.297 63.100 -0.191 0.000 0.834 27 P CB 0.015 31.619 31.700 -0.161 0.000 0.783 28 D N -2.044 118.303 120.400 -0.088 0.000 2.349 28 D HA 0.047 4.687 4.640 0.000 0.000 0.224 28 D C 1.390 177.682 176.300 -0.013 0.000 1.029 28 D CA 0.780 54.757 54.000 -0.040 0.000 0.879 28 D CB -0.892 39.887 40.800 -0.035 0.000 0.906 28 D HN 0.256 nan 8.370 nan 0.000 0.528 29 G N -0.583 108.206 108.800 -0.019 0.000 2.175 29 G HA2 -0.246 3.715 3.960 0.000 0.000 0.244 29 G HA3 -0.246 3.715 3.960 0.000 0.000 0.244 29 G C 0.368 175.292 174.900 0.040 0.000 0.982 29 G CA 0.230 45.349 45.100 0.032 0.000 0.641 29 G HN 0.456 nan 8.290 nan 0.000 0.527 30 T N 0.819 115.372 114.554 -0.001 0.000 2.919 30 T HA 0.486 4.836 4.350 0.000 0.000 0.302 30 T C 0.372 175.069 174.700 -0.006 0.000 1.031 30 T CA 0.196 62.298 62.100 0.002 0.000 1.127 30 T CB 2.170 71.027 68.868 -0.019 0.000 0.952 30 T HN 0.482 nan 8.240 nan 0.000 0.540 31 V N 4.828 124.746 119.914 0.006 0.000 2.495 31 V HA 0.627 4.747 4.120 0.000 0.000 0.298 31 V C -0.295 175.791 176.094 -0.014 0.000 1.031 31 V CA -0.678 61.617 62.300 -0.008 0.000 0.871 31 V CB 1.746 33.565 31.823 -0.007 0.000 0.988 31 V HN 1.111 nan 8.190 nan 0.000 0.432 32 D N 2.966 123.357 120.400 -0.015 0.000 3.145 32 D HA 0.552 5.192 4.640 0.000 0.000 0.345 32 D C -0.324 175.967 176.300 -0.014 0.000 1.391 32 D CA -0.164 53.818 54.000 -0.031 0.000 0.930 32 D CB 1.432 42.209 40.800 -0.038 0.000 1.451 32 D HN 0.737 nan 8.370 nan 0.000 0.555 33 G N -1.675 107.089 108.800 -0.059 0.000 2.519 33 G HA2 0.572 4.532 3.960 0.000 0.000 0.307 33 G HA3 0.572 4.532 3.960 0.000 0.000 0.307 33 G C -1.365 173.585 174.900 0.083 0.000 1.266 33 G CA -0.504 44.597 45.100 0.001 0.000 0.970 33 G HN 0.540 nan 8.290 nan 0.000 0.481 34 T N -0.601 114.111 114.554 0.264 0.000 2.916 34 T HA 0.401 4.751 4.350 0.000 0.000 0.305 34 T C 0.667 175.608 174.700 0.401 0.000 1.119 34 T CA -0.685 61.609 62.100 0.322 0.000 1.008 34 T CB 1.490 70.492 68.868 0.223 0.000 1.129 34 T HN 0.404 nan 8.240 nan 0.000 0.480 35 R N 1.374 122.057 120.500 0.304 0.000 2.310 35 R HA 0.097 4.437 4.340 0.000 0.000 0.202 35 R C -0.048 176.447 176.300 0.325 0.000 0.933 35 R CA -0.123 56.132 56.100 0.259 0.000 1.054 35 R CB 0.109 30.452 30.300 0.071 0.000 0.985 35 R HN 0.499 nan 8.270 nan 0.000 0.489 36 D N 1.867 122.415 120.400 0.247 0.000 2.416 36 D HA -0.018 4.622 4.640 0.000 0.000 0.240 36 D C 0.967 177.306 176.300 0.065 0.000 1.250 36 D CA 0.050 54.135 54.000 0.140 0.000 0.967 36 D CB 0.391 41.246 40.800 0.093 0.000 1.059 36 D HN -0.044 nan 8.370 nan 0.000 0.512 37 R N 1.796 122.301 120.500 0.009 0.000 2.303 37 R HA -0.134 4.206 4.340 0.000 0.000 0.225 37 R C 1.617 177.793 176.300 -0.206 0.000 1.114 37 R CA 1.368 57.306 56.100 -0.270 0.000 1.007 37 R CB 0.149 30.321 30.300 -0.214 0.000 0.861 37 R HN 0.378 nan 8.270 nan 0.000 0.471 38 S N -0.770 114.872 115.700 -0.097 0.000 2.548 38 S HA -0.038 4.433 4.470 0.000 0.000 0.215 38 S C 0.491 175.039 174.600 -0.087 0.000 0.976 38 S CA -0.332 57.816 58.200 -0.086 0.000 0.908 38 S CB 0.048 63.218 63.200 -0.050 0.000 0.781 38 S HN 0.224 nan 8.310 nan 0.000 0.519 39 D N 1.747 122.105 120.400 -0.070 0.000 2.525 39 D HA -0.026 4.614 4.640 0.000 0.000 0.235 39 D C 0.552 176.774 176.300 -0.129 0.000 1.137 39 D CA 0.326 54.291 54.000 -0.060 0.000 0.868 39 D CB 0.790 41.600 40.800 0.016 0.000 1.180 39 D HN 0.289 nan 8.370 nan 0.000 0.465 40 Q N 2.326 121.984 119.800 -0.236 0.000 2.451 40 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 40 Q C 0.524 176.301 176.000 -0.371 0.000 0.947 40 Q CA 0.685 56.293 55.803 -0.326 0.000 0.937 40 Q CB -0.001 28.500 28.738 -0.395 0.000 1.025 40 Q HN 0.613 nan 8.270 nan 0.000 0.511 41 H N -0.120 118.936 119.070 -0.024 0.000 2.507 41 H HA 0.190 4.747 4.556 0.000 0.000 0.294 41 H C 1.536 176.853 175.328 -0.018 0.000 1.064 41 H CA -0.093 55.941 56.048 -0.023 0.000 1.138 41 H CB 0.111 29.865 29.762 -0.013 0.000 1.515 41 H HN 0.200 nan 8.280 nan 0.000 0.547 42 I N -2.636 117.958 120.570 0.040 0.000 4.139 42 I HA 0.206 4.376 4.170 0.000 0.000 0.335 42 I C -0.285 175.831 176.117 -0.002 0.000 1.327 42 I CA -0.350 60.975 61.300 0.041 0.000 1.112 42 I CB 0.345 38.370 38.000 0.042 0.000 1.058 42 I HN -0.107 nan 8.210 nan 0.000 0.396 43 Q N 2.975 122.755 119.800 -0.033 0.000 2.293 43 Q HA 0.604 4.944 4.340 0.000 0.000 0.263 43 Q C -0.876 175.103 176.000 -0.036 0.000 1.002 43 Q CA 0.661 56.440 55.803 -0.040 0.000 0.910 43 Q CB 1.398 30.102 28.738 -0.056 0.000 1.185 43 Q HN 0.435 nan 8.270 nan 0.000 0.401 44 L N 1.651 122.855 121.223 -0.032 0.000 2.323 44 L HA 0.615 4.955 4.340 0.000 0.000 0.265 44 L C -0.521 176.326 176.870 -0.038 0.000 1.012 44 L CA -1.296 53.511 54.840 -0.055 0.000 0.820 44 L CB 1.936 43.948 42.059 -0.079 0.000 1.334 44 L HN 0.381 nan 8.230 nan 0.000 0.427 45 Q N 1.866 121.634 119.800 -0.053 0.000 2.309 45 Q HA 0.575 4.915 4.340 0.000 0.000 0.270 45 Q C -1.641 174.343 176.000 -0.027 0.000 1.023 45 Q CA -0.367 55.425 55.803 -0.019 0.000 0.758 45 Q CB 1.734 30.459 28.738 -0.022 0.000 1.247 45 Q HN 0.425 nan 8.270 nan 0.000 0.455 46 L N 2.217 123.426 121.223 -0.024 0.000 2.379 46 L HA 0.769 5.109 4.340 0.000 0.000 0.269 46 L C -0.234 176.505 176.870 -0.219 0.000 1.084 46 L CA 0.196 54.944 54.840 -0.154 0.000 0.802 46 L CB 1.768 43.673 42.059 -0.256 0.000 1.175 46 L HN 0.884 nan 8.230 nan 0.000 0.448 47 S N 0.447 115.982 115.700 -0.275 0.000 2.556 47 S HA 0.926 5.396 4.470 0.000 0.000 0.271 47 S C -0.948 173.532 174.600 -0.200 0.000 1.135 47 S CA -0.739 57.378 58.200 -0.138 0.000 0.858 47 S CB 1.610 64.879 63.200 0.115 0.000 1.114 47 S HN 0.788 nan 8.310 nan 0.000 0.468 48 A N 0.751 123.545 122.820 -0.044 0.000 2.312 48 A HA 0.789 5.109 4.320 0.000 0.000 0.326 48 A C 0.575 178.190 177.584 0.052 0.000 1.172 48 A CA -0.436 51.609 52.037 0.014 0.000 0.821 48 A CB 1.189 20.323 19.000 0.224 0.000 1.166 48 A HN 0.973 nan 8.150 nan 0.000 0.493 49 E N 1.214 121.397 120.200 -0.029 0.000 2.115 49 E HA 0.236 4.586 4.350 0.000 0.000 0.213 49 E C 0.500 177.117 176.600 0.028 0.000 0.936 49 E CA 1.071 57.465 56.400 -0.009 0.000 0.947 49 E CB 0.137 29.750 29.700 -0.145 0.000 1.169 49 E HN 0.585 nan 8.360 nan 0.000 0.497 50 S N -0.298 115.411 115.700 0.014 0.000 2.745 50 S HA 0.448 4.918 4.470 0.000 0.000 0.292 50 S C -0.678 173.984 174.600 0.102 0.000 1.133 50 S CA -0.753 57.480 58.200 0.055 0.000 0.998 50 S CB 1.622 64.847 63.200 0.041 0.000 1.087 50 S HN 0.198 nan 8.310 nan 0.000 0.551 51 V N 1.841 121.842 119.914 0.146 0.000 2.617 51 V HA 0.330 4.450 4.120 0.000 0.000 0.304 51 V C 1.494 177.731 176.094 0.238 0.000 1.040 51 V CA 1.472 63.895 62.300 0.205 0.000 1.149 51 V CB -0.245 31.739 31.823 0.268 0.000 0.914 51 V HN 1.276 nan 8.190 nan 0.000 0.487 52 G N 3.733 112.614 108.800 0.135 0.000 2.179 52 G HA2 -0.223 3.738 3.960 0.000 0.000 0.260 52 G HA3 -0.223 3.738 3.960 0.000 0.000 0.260 52 G C 0.028 174.972 174.900 0.074 0.000 0.977 52 G CA 0.290 45.413 45.100 0.038 0.000 0.641 52 G HN 0.699 nan 8.290 nan 0.000 0.533 53 E N -0.162 120.079 120.200 0.070 0.000 2.179 53 E HA 0.605 4.955 4.350 0.000 0.000 0.275 53 E C 0.084 176.641 176.600 -0.071 0.000 0.945 53 E CA -0.373 56.022 56.400 -0.007 0.000 0.792 53 E CB 2.657 32.315 29.700 -0.069 0.000 1.125 53 E HN 0.820 nan 8.360 nan 0.000 0.397 54 V N -0.109 119.754 119.914 -0.086 0.000 3.114 54 V HA 0.553 4.674 4.120 0.000 0.000 0.308 54 V C -1.531 174.458 176.094 -0.174 0.000 1.168 54 V CA -0.902 61.303 62.300 -0.157 0.000 1.015 54 V CB 1.193 32.967 31.823 -0.082 0.000 1.050 54 V HN 0.526 nan 8.190 nan 0.000 0.433 55 Y N 1.748 122.065 120.300 0.028 0.000 2.420 55 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 55 Y C 0.143 176.078 175.900 0.059 0.000 1.094 55 Y CA -1.173 56.997 58.100 0.116 0.000 1.126 55 Y CB 1.932 40.476 38.460 0.139 0.000 1.217 55 Y HN 0.582 nan 8.280 nan 0.000 0.462 56 I N 3.417 124.138 120.570 0.251 0.000 2.420 56 I HA 0.310 4.480 4.170 0.000 0.000 0.282 56 I C -0.551 175.561 176.117 -0.008 0.000 1.019 56 I CA -0.628 60.667 61.300 -0.008 0.000 1.130 56 I CB 1.156 39.013 38.000 -0.239 0.000 1.262 56 I HN 0.416 nan 8.210 nan 0.000 0.454 57 K N 4.153 124.494 120.400 -0.099 0.000 2.182 57 K HA 0.425 4.745 4.320 0.000 0.000 0.262 57 K C -0.154 176.308 176.600 -0.230 0.000 0.957 57 K CA -0.457 55.642 56.287 -0.312 0.000 0.842 57 K CB 1.780 33.990 32.500 -0.483 0.000 1.099 57 K HN 0.499 nan 8.250 nan 0.000 0.438 58 S N 2.186 117.743 115.700 -0.240 0.000 2.455 58 S HA 0.003 4.473 4.470 0.000 0.000 0.278 58 S C 1.211 175.732 174.600 -0.132 0.000 1.216 58 S CA -0.199 57.919 58.200 -0.136 0.000 1.055 58 S CB 0.536 63.678 63.200 -0.097 0.000 0.939 58 S HN 0.740 nan 8.310 nan 0.000 0.494 59 T N 2.216 116.717 114.554 -0.088 0.000 2.951 59 T HA -0.067 4.283 4.350 0.000 0.000 0.268 59 T C 1.444 176.112 174.700 -0.053 0.000 1.073 59 T CA 1.171 63.227 62.100 -0.075 0.000 1.134 59 T CB -0.326 68.509 68.868 -0.054 0.000 0.884 59 T HN 0.643 nan 8.240 nan 0.000 0.479 60 E N 1.983 122.166 120.200 -0.028 0.000 2.046 60 E HA -0.078 4.272 4.350 0.000 0.000 0.190 60 E C 2.300 178.912 176.600 0.019 0.000 0.982 60 E CA 1.886 58.287 56.400 0.001 0.000 0.800 60 E CB -0.442 29.279 29.700 0.035 0.000 0.756 60 E HN 0.749 nan 8.360 nan 0.000 0.449 61 T N -4.528 110.035 114.554 0.015 0.000 3.014 61 T HA 0.333 4.683 4.350 0.000 0.000 0.250 61 T C 1.570 176.238 174.700 -0.054 0.000 1.060 61 T CA 0.545 62.642 62.100 -0.005 0.000 1.040 61 T CB 0.483 69.347 68.868 -0.005 0.000 0.971 61 T HN 0.324 nan 8.240 nan 0.000 0.497 62 G N 1.256 109.990 108.800 -0.110 0.000 2.176 62 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 62 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 62 G C -0.067 174.675 174.900 -0.264 0.000 0.979 62 G CA 0.124 45.119 45.100 -0.175 0.000 0.641 62 G HN 0.689 nan 8.290 nan 0.000 0.530 63 Q N -0.585 119.099 119.800 -0.194 0.000 2.340 63 Q HA 0.555 4.895 4.340 0.000 0.000 0.249 63 Q C -0.559 175.268 176.000 -0.288 0.000 0.957 63 Q CA -0.152 55.565 55.803 -0.143 0.000 0.882 63 Q CB 0.693 29.397 28.738 -0.057 0.000 1.235 63 Q HN 0.432 nan 8.270 nan 0.000 0.439 64 Y N 0.582 120.844 120.300 -0.062 0.000 2.387 64 Y HA 0.274 4.825 4.550 0.000 0.000 0.336 64 Y C -0.119 175.732 175.900 -0.082 0.000 1.067 64 Y CA -0.960 57.105 58.100 -0.058 0.000 1.114 64 Y CB 0.955 39.383 38.460 -0.053 0.000 1.208 64 Y HN 0.494 nan 8.280 nan 0.000 0.458 65 L N 3.120 124.398 121.223 0.090 0.000 2.453 65 L HA 0.570 4.911 4.340 0.000 0.000 0.272 65 L C -0.270 176.680 176.870 0.134 0.000 1.182 65 L CA 0.294 55.140 54.840 0.009 0.000 0.858 65 L CB -0.144 41.849 42.059 -0.110 0.000 1.120 65 L HN 0.725 nan 8.230 nan 0.000 0.474 66 A N 6.307 129.070 122.820 -0.096 0.000 2.539 66 A HA 0.711 5.031 4.320 0.000 0.000 0.296 66 A C -1.101 176.483 177.584 0.001 0.000 1.073 66 A CA -0.677 51.267 52.037 -0.155 0.000 0.700 66 A CB 1.391 19.936 19.000 -0.759 0.000 1.296 66 A HN 0.762 nan 8.150 nan 0.000 0.405 67 M N 2.540 122.271 119.600 0.218 0.000 2.243 67 M HA 0.426 4.906 4.480 0.000 0.000 0.324 67 M C -0.904 175.637 176.300 0.401 0.000 1.031 67 M CA -0.599 54.901 55.300 0.333 0.000 0.949 67 M CB 1.114 33.949 32.600 0.393 0.000 1.615 67 M HN 0.939 nan 8.290 nan 0.000 0.430 68 D N 2.145 122.795 120.400 0.417 0.000 2.447 68 D HA 0.173 4.813 4.640 0.000 0.000 0.265 68 D C 0.970 177.423 176.300 0.256 0.000 1.250 68 D CA -0.061 54.142 54.000 0.338 0.000 1.046 68 D CB 0.236 41.134 40.800 0.163 0.000 1.095 68 D HN 0.680 nan 8.370 nan 0.000 0.555 69 T N -4.161 110.530 114.554 0.227 0.000 3.113 69 T HA -0.065 4.285 4.350 0.000 0.000 0.263 69 T C 0.659 175.455 174.700 0.161 0.000 1.143 69 T CA 0.576 62.807 62.100 0.219 0.000 1.090 69 T CB -0.248 68.756 68.868 0.226 0.000 0.922 69 T HN 0.342 nan 8.240 nan 0.000 0.521 70 D N 0.919 121.342 120.400 0.039 0.000 2.349 70 D HA 0.234 4.874 4.640 0.000 0.000 0.214 70 D C 1.587 177.640 176.300 -0.412 0.000 1.063 70 D CA 0.651 54.605 54.000 -0.077 0.000 0.847 70 D CB 0.295 41.058 40.800 -0.063 0.000 0.933 70 D HN 0.604 nan 8.370 nan 0.000 0.513 71 G N 1.049 109.561 108.800 -0.480 0.000 2.143 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 71 G C 0.046 174.749 174.900 -0.328 0.000 0.981 71 G CA -0.121 44.501 45.100 -0.798 0.000 0.665 71 G HN 0.186 nan 8.290 nan 0.000 0.528 72 L N 0.574 121.721 121.223 -0.126 0.000 2.325 72 L HA 0.662 5.002 4.340 0.000 0.000 0.279 72 L C 0.989 177.937 176.870 0.129 0.000 1.054 72 L CA -0.620 54.207 54.840 -0.021 0.000 0.804 72 L CB 1.383 43.430 42.059 -0.019 0.000 1.200 72 L HN 0.140 nan 8.230 nan 0.000 0.436 73 L N 3.648 124.939 121.223 0.113 0.000 2.418 73 L HA 0.440 4.780 4.340 0.000 0.000 0.265 73 L C -0.752 176.258 176.870 0.233 0.000 1.143 73 L CA -0.493 54.439 54.840 0.153 0.000 0.809 73 L CB 0.698 42.789 42.059 0.054 0.000 1.124 73 L HN 0.643 nan 8.230 nan 0.000 0.456 74 Y N -0.463 119.870 120.300 0.055 0.000 2.677 74 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 74 Y C -0.384 175.548 175.900 0.053 0.000 1.196 74 Y CA -1.465 56.658 58.100 0.037 0.000 1.059 74 Y CB 1.017 39.498 38.460 0.036 0.000 1.315 74 Y HN 0.480 nan 8.280 nan 0.000 0.455 75 G N 1.171 110.018 108.800 0.077 0.000 2.320 75 G HA2 0.441 4.402 3.960 0.000 0.000 0.300 75 G HA3 0.441 4.402 3.960 0.000 0.000 0.300 75 G C -0.997 173.947 174.900 0.072 0.000 1.126 75 G CA -0.448 44.644 45.100 -0.015 0.000 0.896 75 G HN 0.723 nan 8.290 nan 0.000 0.436 76 S N 1.323 116.999 115.700 -0.039 0.000 2.508 76 S HA 0.219 4.689 4.470 0.000 0.000 0.284 76 S C 1.238 175.928 174.600 0.149 0.000 1.192 76 S CA -0.684 57.580 58.200 0.108 0.000 1.070 76 S CB 1.335 64.539 63.200 0.007 0.000 1.004 76 S HN 0.546 nan 8.310 nan 0.000 0.493 77 Q N 1.788 121.679 119.800 0.151 0.000 2.224 77 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 77 Q C 0.911 177.001 176.000 0.149 0.000 0.970 77 Q CA 1.035 56.911 55.803 0.121 0.000 0.865 77 Q CB -0.457 28.333 28.738 0.088 0.000 0.922 77 Q HN 0.878 nan 8.270 nan 0.000 0.445 78 T N -1.524 113.100 114.554 0.118 0.000 2.907 78 T HA 0.480 4.831 4.350 0.000 0.000 0.292 78 T C -2.787 171.795 174.700 -0.198 0.000 1.043 78 T CA -2.215 59.892 62.100 0.012 0.000 1.003 78 T CB 2.771 71.625 68.868 -0.023 0.000 1.084 78 T HN -0.154 nan 8.240 nan 0.000 0.483 79 P HA 0.259 nan 4.420 nan 0.000 0.241 79 P C -1.018 176.004 177.300 -0.462 0.000 1.780 79 P CA -0.351 62.118 63.100 -1.052 0.000 1.111 79 P CB -0.362 30.136 31.700 -2.004 0.000 1.852 80 N N 0.734 119.325 118.700 -0.181 0.000 2.725 80 N HA 0.093 4.833 4.740 0.000 0.000 0.312 80 N C 1.233 176.753 175.510 0.017 0.000 1.295 80 N CA -0.856 52.164 53.050 -0.051 0.000 0.914 80 N CB 0.186 38.657 38.487 -0.028 0.000 1.177 80 N HN 0.131 nan 8.380 nan 0.000 0.601 81 E N -0.953 119.242 120.200 -0.007 0.000 2.219 81 E HA -0.253 4.097 4.350 0.000 0.000 0.198 81 E C 0.555 177.102 176.600 -0.088 0.000 0.998 81 E CA 1.378 57.750 56.400 -0.047 0.000 0.818 81 E CB -0.429 29.235 29.700 -0.059 0.000 0.741 81 E HN 0.672 nan 8.360 nan 0.000 0.477 82 E N -0.194 119.983 120.200 -0.038 0.000 2.482 82 E HA -0.029 4.321 4.350 0.000 0.000 0.196 82 E C 1.088 177.607 176.600 -0.136 0.000 1.047 82 E CA 0.535 56.913 56.400 -0.037 0.000 0.869 82 E CB 0.163 29.932 29.700 0.115 0.000 0.836 82 E HN 0.410 nan 8.360 nan 0.000 0.520 83 C N 0.583 119.828 119.300 -0.093 0.000 2.906 83 C HA 0.275 4.735 4.460 0.000 0.000 0.274 83 C C 0.946 175.878 174.990 -0.097 0.000 1.257 83 C CA -0.555 58.466 59.018 0.006 0.000 1.695 83 C CB -0.609 27.234 27.740 0.172 0.000 1.958 83 C HN 0.222 nan 8.230 nan 0.000 0.619 84 L N 1.370 122.371 121.223 -0.369 0.000 2.305 84 L HA 0.462 4.802 4.340 0.000 0.000 0.281 84 L C -0.717 175.763 176.870 -0.650 0.000 1.085 84 L CA 0.241 54.807 54.840 -0.457 0.000 0.813 84 L CB 0.568 42.399 42.059 -0.379 0.000 1.157 84 L HN 0.147 nan 8.230 nan 0.000 0.436 85 F N 2.907 122.812 119.950 -0.075 0.000 2.563 85 F HA 0.468 4.995 4.527 0.000 0.000 0.316 85 F C -0.193 175.627 175.800 0.033 0.000 1.076 85 F CA -0.731 57.287 58.000 0.031 0.000 0.921 85 F CB 1.653 40.741 39.000 0.147 0.000 1.209 85 F HN 0.140 nan 8.300 nan 0.000 0.462 86 L N 2.340 123.679 121.223 0.193 0.000 2.283 86 L HA 0.318 4.658 4.340 0.000 0.000 0.287 86 L C 0.076 176.989 176.870 0.072 0.000 1.073 86 L CA -0.253 54.648 54.840 0.101 0.000 0.822 86 L CB 0.734 42.828 42.059 0.058 0.000 1.186 86 L HN 0.645 nan 8.230 nan 0.000 0.436 87 E N 5.158 125.372 120.200 0.022 0.000 2.152 87 E HA 0.285 4.636 4.350 0.000 0.000 0.285 87 E C -0.790 175.709 176.600 -0.169 0.000 1.043 87 E CA -0.665 55.621 56.400 -0.191 0.000 0.839 87 E CB 0.669 30.372 29.700 0.005 0.000 1.069 87 E HN 0.427 nan 8.360 nan 0.000 0.399 88 R N 3.277 123.659 120.500 -0.197 0.000 2.795 88 R HA 0.365 4.705 4.340 0.000 0.000 0.275 88 R C -0.748 175.529 176.300 -0.039 0.000 0.981 88 R CA -1.147 54.903 56.100 -0.084 0.000 0.917 88 R CB 1.167 31.482 30.300 0.026 0.000 1.202 88 R HN 0.544 nan 8.270 nan 0.000 0.469 89 L N 1.302 122.518 121.223 -0.012 0.000 2.417 89 L HA 0.297 4.638 4.340 0.000 0.000 0.268 89 L C -0.242 176.689 176.870 0.102 0.000 1.158 89 L CA 0.428 55.288 54.840 0.033 0.000 0.819 89 L CB 0.540 42.607 42.059 0.014 0.000 1.112 89 L HN 0.587 nan 8.230 nan 0.000 0.458 90 E N 2.156 122.449 120.200 0.155 0.000 2.331 90 E HA 0.317 4.667 4.350 0.000 0.000 0.275 90 E C -0.805 175.945 176.600 0.250 0.000 0.895 90 E CA -0.295 56.227 56.400 0.205 0.000 0.753 90 E CB 1.159 30.999 29.700 0.234 0.000 1.216 90 E HN 0.596 nan 8.360 nan 0.000 0.434 91 E N 2.621 122.937 120.200 0.195 0.000 2.440 91 E HA -0.332 4.018 4.350 0.000 0.000 0.246 91 E C -0.714 175.979 176.600 0.155 0.000 1.165 91 E CA 0.805 57.319 56.400 0.190 0.000 0.726 91 E CB -1.606 28.272 29.700 0.297 0.000 1.271 91 E HN 0.789 nan 8.360 nan 0.000 0.397 92 N N -1.864 116.905 118.700 0.115 0.000 2.708 92 N HA -0.281 4.459 4.740 0.000 0.000 0.249 92 N C 0.270 175.847 175.510 0.111 0.000 1.097 92 N CA 1.570 54.668 53.050 0.081 0.000 0.710 92 N CB -0.774 37.741 38.487 0.047 0.000 1.032 92 N HN 0.654 nan 8.380 nan 0.000 0.551 93 H N -2.877 116.162 119.070 -0.052 0.000 1.943 93 H HA 0.207 4.763 4.556 0.000 0.000 0.139 93 H C -0.518 174.695 175.328 -0.192 0.000 0.981 93 H CA 0.193 56.122 56.048 -0.199 0.000 0.749 93 H CB 0.186 29.690 29.762 -0.430 0.000 0.643 93 H HN 0.151 nan 8.280 nan 0.000 0.334 94 Y N 1.187 121.474 120.300 -0.022 0.000 2.334 94 Y HA 0.401 4.951 4.550 0.000 0.000 0.325 94 Y C 0.226 176.122 175.900 -0.008 0.000 1.308 94 Y CA -0.582 57.481 58.100 -0.063 0.000 1.389 94 Y CB 0.470 38.947 38.460 0.029 0.000 1.328 94 Y HN 0.189 nan 8.280 nan 0.000 0.532 95 N N 0.107 118.948 118.700 0.235 0.000 2.430 95 N HA 0.401 5.141 4.740 0.000 0.000 0.292 95 N C -0.785 174.778 175.510 0.088 0.000 1.051 95 N CA -0.581 52.523 53.050 0.090 0.000 0.917 95 N CB 1.380 39.936 38.487 0.114 0.000 1.164 95 N HN 0.647 nan 8.380 nan 0.000 0.484 96 T N -1.438 113.058 114.554 -0.098 0.000 2.924 96 T HA 0.622 4.972 4.350 0.000 0.000 0.291 96 T C -1.099 173.371 174.700 -0.384 0.000 1.045 96 T CA -0.613 61.506 62.100 0.031 0.000 1.015 96 T CB 0.965 69.986 68.868 0.255 0.000 1.103 96 T HN 0.274 nan 8.240 nan 0.000 0.496 97 Y N 0.279 120.734 120.300 0.258 0.000 2.349 97 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 97 Y C -0.251 175.800 175.900 0.251 0.000 1.005 97 Y CA -1.115 57.079 58.100 0.156 0.000 1.240 97 Y CB 1.204 39.579 38.460 -0.142 0.000 1.117 97 Y HN 0.576 nan 8.280 nan 0.000 0.463 98 I N 2.228 122.947 120.570 0.247 0.000 2.359 98 I HA 0.221 4.391 4.170 0.000 0.000 0.294 98 I C 0.417 176.665 176.117 0.218 0.000 0.987 98 I CA -0.797 60.521 61.300 0.029 0.000 1.225 98 I CB 1.647 39.491 38.000 -0.259 0.000 1.366 98 I HN 0.525 nan 8.210 nan 0.000 0.466 99 S N 5.880 121.715 115.700 0.225 0.000 2.546 99 S HA -0.043 4.427 4.470 0.000 0.000 0.290 99 S C 1.221 175.751 174.600 -0.117 0.000 1.262 99 S CA -0.014 58.193 58.200 0.011 0.000 1.083 99 S CB 0.379 63.706 63.200 0.212 0.000 0.859 99 S HN 0.767 nan 8.310 nan 0.000 0.495 100 K N 4.513 124.764 120.400 -0.248 0.000 2.057 100 K HA -0.120 4.200 4.320 0.000 0.000 0.207 100 K C 2.097 178.566 176.600 -0.218 0.000 1.049 100 K CA 1.485 57.657 56.287 -0.191 0.000 0.931 100 K CB -0.227 32.152 32.500 -0.202 0.000 0.714 100 K HN 0.734 nan 8.250 nan 0.000 0.440 101 K N -0.353 119.874 120.400 -0.288 0.000 2.097 101 K HA -0.145 4.175 4.320 0.000 0.000 0.206 101 K C 0.668 176.910 176.600 -0.598 0.000 1.049 101 K CA 1.246 57.281 56.287 -0.420 0.000 0.933 101 K CB 0.054 32.270 32.500 -0.475 0.000 0.717 101 K HN 0.342 nan 8.250 nan 0.000 0.442 102 H N -0.781 118.194 119.070 -0.158 0.000 2.503 102 H HA 0.240 4.796 4.556 0.000 0.000 0.296 102 H C 0.997 176.150 175.328 -0.292 0.000 1.097 102 H CA 0.345 56.217 56.048 -0.294 0.000 1.055 102 H CB 0.813 30.383 29.762 -0.321 0.000 1.580 102 H HN 0.263 nan 8.280 nan 0.000 0.546 103 A N 0.769 123.494 122.820 -0.158 0.000 1.940 103 A HA -0.182 4.138 4.320 0.000 0.000 0.219 103 A C 2.188 179.685 177.584 -0.145 0.000 1.176 103 A CA 1.350 53.303 52.037 -0.140 0.000 0.631 103 A CB -0.175 18.762 19.000 -0.105 0.000 0.814 103 A HN 0.388 nan 8.150 nan 0.000 0.446 104 E N -0.370 119.738 120.200 -0.153 0.000 2.338 104 E HA -0.129 4.221 4.350 0.000 0.000 0.197 104 E C 1.252 177.760 176.600 -0.154 0.000 1.007 104 E CA 0.892 57.218 56.400 -0.125 0.000 0.849 104 E CB -0.003 29.627 29.700 -0.117 0.000 0.774 104 E HN 0.647 nan 8.360 nan 0.000 0.506 105 K N 0.046 120.277 120.400 -0.281 0.000 2.374 105 K HA 0.077 4.397 4.320 0.000 0.000 0.196 105 K C -0.044 176.463 176.600 -0.155 0.000 1.023 105 K CA 0.002 56.071 56.287 -0.364 0.000 1.103 105 K CB 0.369 32.240 32.500 -1.048 0.000 0.848 105 K HN -0.037 nan 8.250 nan 0.000 0.528 106 N N 0.717 119.339 118.700 -0.131 0.000 2.714 106 N HA -0.158 4.582 4.740 0.000 0.000 0.253 106 N C -1.646 173.902 175.510 0.063 0.000 1.024 106 N CA 0.752 53.716 53.050 -0.144 0.000 0.726 106 N CB -1.190 37.342 38.487 0.075 0.000 0.908 106 N HN 0.260 nan 8.380 nan 0.000 0.542 107 W N 0.711 121.905 121.300 -0.176 0.000 2.335 107 W HA 0.502 5.162 4.660 0.000 0.000 0.307 107 W C 0.339 176.816 176.519 -0.070 0.000 1.117 107 W CA -0.601 56.734 57.345 -0.018 0.000 1.228 107 W CB -0.206 29.271 29.460 0.028 0.000 1.240 107 W HN -0.005 nan 8.180 nan 0.000 0.468 108 F N 1.282 121.366 119.950 0.223 0.000 2.523 108 F HA 0.483 5.010 4.527 0.000 0.000 0.329 108 F C 0.412 176.303 175.800 0.152 0.000 1.061 108 F CA -1.401 56.702 58.000 0.171 0.000 0.967 108 F CB 0.567 39.606 39.000 0.066 0.000 1.218 108 F HN -0.273 nan 8.300 nan 0.000 0.480 109 V N 1.571 121.704 119.914 0.366 0.000 2.572 109 V HA 0.578 4.698 4.120 0.000 0.000 0.291 109 V C 0.391 176.670 176.094 0.308 0.000 1.039 109 V CA 0.114 62.515 62.300 0.169 0.000 1.055 109 V CB 0.423 32.168 31.823 -0.131 0.000 0.969 109 V HN 0.895 nan 8.190 nan 0.000 0.482 110 G N 4.477 113.409 108.800 0.220 0.000 2.742 110 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 110 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 110 G C -1.709 173.242 174.900 0.086 0.000 1.436 110 G CA -0.720 44.488 45.100 0.180 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.372 122.599 121.223 0.006 0.000 2.346 111 L HA 0.500 4.840 4.340 0.000 0.000 0.276 111 L C 0.452 177.248 176.870 -0.124 0.000 1.006 111 L CA -1.005 53.799 54.840 -0.060 0.000 0.817 111 L CB 2.314 44.341 42.059 -0.054 0.000 1.272 111 L HN 0.414 nan 8.230 nan 0.000 0.421 112 K N 1.509 121.835 120.400 -0.124 0.000 2.132 112 K HA 0.177 4.497 4.320 0.000 0.000 0.240 112 K C 0.660 177.200 176.600 -0.099 0.000 1.036 112 K CA -0.468 55.751 56.287 -0.114 0.000 0.888 112 K CB 0.912 33.352 32.500 -0.099 0.000 1.071 112 K HN 0.448 nan 8.250 nan 0.000 0.502 113 K N 0.948 121.314 120.400 -0.058 0.000 2.209 113 K HA -0.157 4.163 4.320 0.000 0.000 0.204 113 K C 1.293 177.942 176.600 0.081 0.000 1.048 113 K CA 1.697 57.990 56.287 0.010 0.000 0.940 113 K CB -0.184 32.308 32.500 -0.013 0.000 0.729 113 K HN 0.511 nan 8.250 nan 0.000 0.451 114 N N -0.443 118.243 118.700 -0.023 0.000 2.461 114 N HA 0.003 4.743 4.740 0.000 0.000 0.188 114 N C 0.910 176.282 175.510 -0.230 0.000 1.134 114 N CA 0.865 53.895 53.050 -0.033 0.000 0.878 114 N CB 0.526 38.987 38.487 -0.043 0.000 0.972 114 N HN 0.196 nan 8.380 nan 0.000 0.456 115 G N -1.637 106.815 108.800 -0.580 0.000 2.175 115 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 115 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 115 G C -0.084 174.572 174.900 -0.406 0.000 0.982 115 G CA 0.266 44.755 45.100 -1.019 0.000 0.641 115 G HN 0.445 nan 8.290 nan 0.000 0.527 116 S N -0.168 115.388 115.700 -0.240 0.000 2.586 116 S HA 0.575 5.046 4.470 0.000 0.000 0.274 116 S C 0.872 175.404 174.600 -0.113 0.000 1.281 116 S CA -0.371 57.745 58.200 -0.139 0.000 1.035 116 S CB 1.966 65.107 63.200 -0.098 0.000 0.962 116 S HN 0.673 nan 8.310 nan 0.000 0.512 117 V N 3.329 123.197 119.914 -0.077 0.000 2.788 117 V HA 0.037 4.157 4.120 0.000 0.000 0.307 117 V C 0.575 176.632 176.094 -0.062 0.000 1.069 117 V CA 0.472 62.740 62.300 -0.053 0.000 1.173 117 V CB 0.402 32.206 31.823 -0.032 0.000 0.925 117 V HN 0.690 nan 8.190 nan 0.000 0.492 118 K N 5.554 125.920 120.400 -0.057 0.000 2.263 118 K HA 0.353 4.674 4.320 0.000 0.000 0.272 118 K C 0.409 176.958 176.600 -0.085 0.000 1.033 118 K CA -0.716 55.526 56.287 -0.076 0.000 0.884 118 K CB 0.562 33.011 32.500 -0.085 0.000 1.107 118 K HN 0.767 nan 8.250 nan 0.000 0.460 119 R N 2.811 123.240 120.500 -0.119 0.000 2.698 119 R HA 0.017 4.357 4.340 0.000 0.000 0.266 119 R C 1.030 177.164 176.300 -0.277 0.000 1.026 119 R CA 0.311 56.294 56.100 -0.194 0.000 1.102 119 R CB 0.027 30.196 30.300 -0.218 0.000 0.978 119 R HN 0.774 nan 8.270 nan 0.000 0.436 120 G N 2.938 111.468 108.800 -0.450 0.000 2.574 120 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 120 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 120 G C -0.694 173.740 174.900 -0.776 0.000 1.173 120 G CA 0.568 45.279 45.100 -0.649 0.000 0.772 120 G HN 0.667 nan 8.290 nan 0.000 0.585 121 P HA -0.043 nan 4.420 nan 0.000 0.225 121 P C 1.317 178.602 177.300 -0.024 0.000 1.148 121 P CA 0.851 63.803 63.100 -0.246 0.000 0.779 121 P CB 0.032 31.647 31.700 -0.142 0.000 0.780 122 R N -0.087 120.356 120.500 -0.095 0.000 2.317 122 R HA 0.109 4.449 4.340 0.000 0.000 0.208 122 R C 0.872 177.138 176.300 -0.058 0.000 0.914 122 R CA 0.301 56.383 56.100 -0.029 0.000 1.060 122 R CB -0.088 30.173 30.300 -0.066 0.000 1.015 122 R HN 0.292 nan 8.270 nan 0.000 0.498 123 T N -0.577 113.962 114.554 -0.025 0.000 2.934 123 T HA 0.362 4.712 4.350 0.000 0.000 0.283 123 T C -0.239 174.478 174.700 0.028 0.000 1.005 123 T CA -0.658 61.389 62.100 -0.089 0.000 1.041 123 T CB 1.584 70.508 68.868 0.093 0.000 1.042 123 T HN 0.325 nan 8.240 nan 0.000 0.505 124 H N -0.918 118.142 119.070 -0.017 0.000 2.987 124 H HA 0.224 4.781 4.556 0.000 0.000 0.316 124 H C -1.621 173.589 175.328 -0.196 0.000 1.380 124 H CA -1.038 55.041 56.048 0.053 0.000 1.160 124 H CB -0.026 29.817 29.762 0.135 0.000 1.865 124 H HN 0.528 nan 8.280 nan 0.000 0.521 125 Y N 0.576 120.983 120.300 0.177 0.000 2.805 125 Y HA 0.229 4.779 4.550 0.000 0.000 0.337 125 Y C 1.823 177.776 175.900 0.089 0.000 1.252 125 Y CA 2.761 60.880 58.100 0.032 0.000 1.515 125 Y CB 0.231 38.796 38.460 0.175 0.000 1.305 125 Y HN 1.057 nan 8.280 nan 0.000 0.600 126 G N 1.538 110.443 108.800 0.175 0.000 2.195 126 G HA2 -0.209 3.752 3.960 0.000 0.000 0.224 126 G HA3 -0.209 3.752 3.960 0.000 0.000 0.224 126 G C 0.011 174.916 174.900 0.009 0.000 0.990 126 G CA -0.239 44.925 45.100 0.106 0.000 0.639 126 G HN 0.548 nan 8.290 nan 0.000 0.514 127 Q N -0.033 119.703 119.800 -0.107 0.000 2.227 127 Q HA 0.530 4.871 4.340 0.000 0.000 0.245 127 Q C 0.825 176.681 176.000 -0.240 0.000 0.926 127 Q CA -0.774 54.912 55.803 -0.196 0.000 0.895 127 Q CB 1.070 29.601 28.738 -0.344 0.000 1.230 127 Q HN 0.022 nan 8.270 nan 0.000 0.450 128 K N 0.734 120.996 120.400 -0.230 0.000 2.296 128 K HA -0.005 4.315 4.320 0.000 0.000 0.200 128 K C 1.667 178.057 176.600 -0.351 0.000 1.048 128 K CA 0.788 56.901 56.287 -0.289 0.000 0.966 128 K CB -0.098 32.264 32.500 -0.231 0.000 0.754 128 K HN 0.678 nan 8.250 nan 0.000 0.466 129 A N 2.037 124.676 122.820 -0.301 0.000 2.019 129 A HA -0.122 4.199 4.320 0.000 0.000 0.219 129 A C 2.036 179.425 177.584 -0.325 0.000 1.164 129 A CA 1.246 53.104 52.037 -0.297 0.000 0.644 129 A CB -0.681 18.189 19.000 -0.217 0.000 0.805 129 A HN 0.449 nan 8.150 nan 0.000 0.449 130 I N -3.297 117.080 120.570 -0.322 0.000 3.578 130 I HA 0.276 4.446 4.170 0.000 0.000 0.295 130 I C -0.110 175.913 176.117 -0.157 0.000 1.280 130 I CA -0.098 61.083 61.300 -0.198 0.000 1.347 130 I CB -0.093 37.619 38.000 -0.480 0.000 1.051 130 I HN -0.009 nan 8.210 nan 0.000 0.460 131 L N 2.216 123.182 121.223 -0.429 0.000 2.281 131 L HA 0.427 4.767 4.340 0.000 0.000 0.285 131 L C -0.964 175.569 176.870 -0.562 0.000 1.074 131 L CA -0.132 54.441 54.840 -0.446 0.000 0.817 131 L CB 0.545 42.115 42.059 -0.816 0.000 1.168 131 L HN 0.030 nan 8.230 nan 0.000 0.434 132 F N 3.445 123.426 119.950 0.051 0.000 2.561 132 F HA 0.591 5.118 4.527 0.000 0.000 0.321 132 F C -0.130 175.826 175.800 0.260 0.000 1.065 132 F CA -0.606 57.481 58.000 0.146 0.000 0.934 132 F CB 1.909 41.040 39.000 0.219 0.000 1.215 132 F HN 0.198 nan 8.300 nan 0.000 0.471 133 L N 4.439 125.929 121.223 0.445 0.000 2.356 133 L HA 0.515 4.855 4.340 0.000 0.000 0.277 133 L C -2.465 174.601 176.870 0.326 0.000 0.996 133 L CA -2.038 53.002 54.840 0.334 0.000 0.822 133 L CB 2.646 44.889 42.059 0.308 0.000 1.256 133 L HN 0.293 nan 8.230 nan 0.000 0.413 134 P HA 0.299 nan 4.420 nan 0.000 0.280 134 P C -1.274 176.133 177.300 0.177 0.000 1.244 134 P CA -0.223 63.009 63.100 0.220 0.000 0.784 134 P CB 1.415 33.224 31.700 0.182 0.000 0.913 135 L N 4.349 125.687 121.223 0.192 0.000 2.388 135 L HA 0.495 4.835 4.340 0.000 0.000 0.264 135 L C -2.449 174.477 176.870 0.095 0.000 0.998 135 L CA -2.865 52.061 54.840 0.143 0.000 0.817 135 L CB 2.433 44.609 42.059 0.196 0.000 1.338 135 L HN 0.100 nan 8.230 nan 0.000 0.414 136 P HA 0.035 nan 4.420 nan 0.000 0.269 136 P C -0.326 176.974 177.300 -0.001 0.000 1.209 136 P CA -0.314 62.802 63.100 0.025 0.000 0.776 136 P CB 0.540 32.248 31.700 0.013 0.000 0.876 137 V N 0.000 119.907 119.914 -0.012 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 137 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556