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 1jt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSCKRG 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 0.000 175.822 175.800 0.037 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 3.283 121.977 118.700 -0.010 0.000 2.411 2 N HA 0.414 5.154 4.740 0.000 0.000 0.259 2 N C -0.507 174.912 175.510 -0.152 0.000 1.103 2 N CA 0.185 53.206 53.050 -0.048 0.000 0.954 2 N CB 1.367 39.860 38.487 0.011 0.000 1.085 2 N HN 0.310 nan 8.380 nan 0.000 0.485 3 L N 3.738 124.841 121.223 -0.200 0.000 2.334 3 L HA 0.529 4.870 4.340 0.000 0.000 0.275 3 L C -1.912 174.891 176.870 -0.111 0.000 1.036 3 L CA -1.885 52.827 54.840 -0.213 0.000 0.807 3 L CB 1.118 43.008 42.059 -0.281 0.000 1.231 3 L HN 0.243 nan 8.230 nan 0.000 0.438 4 P HA 0.321 nan 4.420 nan 0.000 0.276 4 P C -2.596 174.664 177.300 -0.066 0.000 1.244 4 P CA -1.375 61.688 63.100 -0.063 0.000 0.801 4 P CB -0.229 31.443 31.700 -0.047 0.000 1.006 5 P HA 0.518 nan 4.420 nan 0.000 0.276 5 P C 0.055 177.310 177.300 -0.076 0.000 1.244 5 P CA 0.215 63.279 63.100 -0.061 0.000 0.801 5 P CB 0.517 32.192 31.700 -0.043 0.000 1.006 6 G N 0.649 109.389 108.800 -0.099 0.000 2.354 6 G HA2 0.273 4.233 3.960 0.000 0.000 0.582 6 G HA3 0.273 4.233 3.960 0.000 0.000 0.582 6 G C -1.506 173.248 174.900 -0.244 0.000 1.316 6 G CA -0.358 44.668 45.100 -0.123 0.000 0.995 6 G HN 1.013 nan 8.290 nan 0.000 0.573 7 N N -2.996 115.532 118.700 -0.287 0.000 3.039 7 N HA 0.661 5.401 4.740 0.000 0.000 0.257 7 N C -0.429 174.826 175.510 -0.425 0.000 1.497 7 N CA -0.928 51.834 53.050 -0.480 0.000 0.861 7 N CB 0.731 39.079 38.487 -0.231 0.000 1.479 7 N HN 0.507 nan 8.380 nan 0.000 0.547 8 Y N -0.789 119.537 120.300 0.044 0.000 2.584 8 Y HA 0.455 5.005 4.550 0.000 0.000 0.254 8 Y C 1.236 177.160 175.900 0.039 0.000 1.177 8 Y CA -0.715 57.414 58.100 0.048 0.000 1.216 8 Y CB -0.020 38.478 38.460 0.064 0.000 1.172 8 Y HN 0.461 nan 8.280 nan 0.000 0.529 9 K N 1.203 121.667 120.400 0.107 0.000 2.034 9 K HA -0.165 4.155 4.320 0.000 0.000 0.214 9 K C 0.417 177.060 176.600 0.073 0.000 1.051 9 K CA 1.576 57.908 56.287 0.076 0.000 0.931 9 K CB -0.015 32.505 32.500 0.034 0.000 0.715 9 K HN 0.256 nan 8.250 nan 0.000 0.446 10 K N 0.176 120.616 120.400 0.067 0.000 2.238 10 K HA 0.332 4.653 4.320 0.000 0.000 0.239 10 K C -2.620 174.018 176.600 0.063 0.000 0.987 10 K CA -2.323 53.995 56.287 0.051 0.000 0.857 10 K CB 1.352 33.870 32.500 0.031 0.000 1.154 10 K HN -0.202 nan 8.250 nan 0.000 0.439 11 P HA 0.091 nan 4.420 nan 0.000 0.275 11 P C -1.050 176.270 177.300 0.033 0.000 1.266 11 P CA -0.242 62.875 63.100 0.029 0.000 0.793 11 P CB 0.522 32.222 31.700 0.000 0.000 1.074 12 K N -0.769 119.650 120.400 0.030 0.000 2.614 12 K HA 0.485 4.805 4.320 0.000 0.000 0.293 12 K C -1.583 175.043 176.600 0.043 0.000 1.045 12 K CA -0.838 55.475 56.287 0.043 0.000 0.880 12 K CB 0.508 33.057 32.500 0.081 0.000 1.552 12 K HN 0.222 nan 8.250 nan 0.000 0.404 13 L N 0.969 122.242 121.223 0.083 0.000 2.331 13 L HA 0.550 4.891 4.340 0.000 0.000 0.275 13 L C -0.366 176.662 176.870 0.264 0.000 1.022 13 L CA -1.225 53.704 54.840 0.149 0.000 0.812 13 L CB 1.315 43.453 42.059 0.132 0.000 1.257 13 L HN 0.381 nan 8.230 nan 0.000 0.435 14 L N 2.704 124.108 121.223 0.303 0.000 2.295 14 L HA 0.356 4.697 4.340 0.000 0.000 0.281 14 L C -1.046 176.152 176.870 0.548 0.000 1.018 14 L CA -0.462 54.588 54.840 0.350 0.000 0.841 14 L CB 0.930 43.024 42.059 0.058 0.000 1.218 14 L HN 0.475 nan 8.230 nan 0.000 0.424 15 Y N 3.901 124.428 120.300 0.377 0.000 2.367 15 Y HA 0.255 4.805 4.550 0.000 0.000 0.342 15 Y C 0.078 175.980 175.900 0.003 0.000 0.979 15 Y CA -0.472 57.706 58.100 0.129 0.000 1.161 15 Y CB 1.109 39.591 38.460 0.037 0.000 1.155 15 Y HN 0.603 nan 8.280 nan 0.000 0.503 16 C N 6.122 125.014 119.300 -0.681 0.000 2.394 16 C HA 0.241 4.701 4.460 0.000 0.000 0.362 16 C C 1.465 175.879 174.990 -0.961 0.000 1.268 16 C CA 0.051 58.499 59.018 -0.950 0.000 1.828 16 C CB -0.773 26.442 27.740 -0.876 0.000 2.442 16 C HN 1.114 nan 8.230 nan 0.000 0.549 17 S N 4.388 119.673 115.700 -0.691 0.000 2.383 17 S HA -0.169 4.301 4.470 0.000 0.000 0.229 17 S C 1.929 176.288 174.600 -0.401 0.000 1.030 17 S CA 1.709 59.639 58.200 -0.450 0.000 1.002 17 S CB -0.430 62.518 63.200 -0.421 0.000 0.829 17 S HN 0.922 nan 8.310 nan 0.000 0.467 18 N N 1.676 120.124 118.700 -0.420 0.000 2.058 18 N HA -0.150 4.590 4.740 0.000 0.000 0.200 18 N C 1.422 176.811 175.510 -0.200 0.000 1.033 18 N CA 2.054 54.935 53.050 -0.282 0.000 0.880 18 N CB -0.727 37.603 38.487 -0.262 0.000 1.069 18 N HN 0.480 nan 8.380 nan 0.000 0.461 19 G N -3.246 105.447 108.800 -0.179 0.000 3.274 19 G HA2 0.387 4.348 3.960 0.000 0.000 0.250 19 G HA3 0.387 4.348 3.960 0.000 0.000 0.250 19 G C 0.448 175.064 174.900 -0.473 0.000 1.024 19 G CA 0.389 45.395 45.100 -0.158 0.000 0.840 19 G HN 0.680 nan 8.290 nan 0.000 0.522 20 G N 0.439 108.887 108.800 -0.586 0.000 2.256 20 G HA2 -0.214 3.746 3.960 0.000 0.000 0.272 20 G HA3 -0.214 3.746 3.960 0.000 0.000 0.272 20 G C -0.214 174.151 174.900 -0.892 0.000 1.076 20 G CA 0.115 44.714 45.100 -0.834 0.000 0.882 20 G HN 0.736 nan 8.290 nan 0.000 0.497 21 H N -1.373 117.298 119.070 -0.664 0.000 2.573 21 H HA 0.688 5.244 4.556 0.000 0.000 0.351 21 H C -0.035 175.034 175.328 -0.433 0.000 1.163 21 H CA -0.790 55.008 56.048 -0.417 0.000 1.205 21 H CB 0.877 30.528 29.762 -0.184 0.000 1.605 21 H HN 0.148 nan 8.280 nan 0.000 0.525 22 F N 1.386 121.455 119.950 0.198 0.000 2.404 22 F HA 0.152 4.679 4.527 0.000 0.000 0.345 22 F C 0.192 176.085 175.800 0.154 0.000 1.110 22 F CA -0.904 57.214 58.000 0.195 0.000 1.130 22 F CB 0.556 39.664 39.000 0.179 0.000 1.129 22 F HN 0.290 nan 8.300 nan 0.000 0.500 23 L N 4.812 126.228 121.223 0.321 0.000 2.513 23 L HA 0.179 4.519 4.340 0.000 0.000 0.272 23 L C 0.024 176.974 176.870 0.134 0.000 1.187 23 L CA 0.480 55.428 54.840 0.180 0.000 0.895 23 L CB 0.000 42.103 42.059 0.072 0.000 1.147 23 L HN 0.683 nan 8.230 nan 0.000 0.483 24 R N 5.407 125.963 120.500 0.093 0.000 2.599 24 R HA 0.596 4.936 4.340 0.000 0.000 0.295 24 R C -1.317 175.001 176.300 0.031 0.000 0.963 24 R CA -0.666 55.485 56.100 0.084 0.000 0.883 24 R CB 1.042 31.409 30.300 0.113 0.000 1.171 24 R HN 0.747 nan 8.270 nan 0.000 0.450 25 I N 6.616 127.200 120.570 0.024 0.000 2.388 25 I HA 0.211 4.381 4.170 0.000 0.000 0.281 25 I C -0.044 176.033 176.117 -0.067 0.000 1.046 25 I CA -0.579 60.708 61.300 -0.021 0.000 1.187 25 I CB 1.194 39.170 38.000 -0.040 0.000 1.351 25 I HN 0.456 nan 8.210 nan 0.000 0.472 26 L N 7.573 128.730 121.223 -0.110 0.000 2.473 26 L HA 0.161 4.501 4.340 0.000 0.000 0.268 26 L C -1.058 175.668 176.870 -0.240 0.000 1.215 26 L CA -1.253 53.438 54.840 -0.248 0.000 0.823 26 L CB 0.218 42.178 42.059 -0.166 0.000 1.099 26 L HN 0.336 nan 8.230 nan 0.000 0.483 27 P HA -0.139 nan 4.420 nan 0.000 0.222 27 P C 0.489 177.735 177.300 -0.090 0.000 1.147 27 P CA 0.949 63.934 63.100 -0.192 0.000 0.790 27 P CB -0.080 31.511 31.700 -0.182 0.000 0.780 28 D N -1.392 118.958 120.400 -0.083 0.000 2.336 28 D HA 0.080 4.720 4.640 0.000 0.000 0.229 28 D C 1.418 177.714 176.300 -0.007 0.000 1.061 28 D CA 0.472 54.451 54.000 -0.036 0.000 0.875 28 D CB -0.967 39.814 40.800 -0.033 0.000 0.904 28 D HN 0.230 nan 8.370 nan 0.000 0.525 29 G N -0.655 108.140 108.800 -0.007 0.000 2.176 29 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 29 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 29 G C 0.420 175.354 174.900 0.056 0.000 0.979 29 G CA 0.386 45.514 45.100 0.046 0.000 0.641 29 G HN 0.616 nan 8.290 nan 0.000 0.530 30 T N 0.305 114.867 114.554 0.013 0.000 2.907 30 T HA 0.521 4.871 4.350 0.000 0.000 0.298 30 T C 0.252 174.952 174.700 0.001 0.000 1.017 30 T CA 0.224 62.332 62.100 0.013 0.000 1.118 30 T CB 1.196 70.058 68.868 -0.009 0.000 0.948 30 T HN 0.603 nan 8.240 nan 0.000 0.531 31 V N 6.089 126.009 119.914 0.010 0.000 2.540 31 V HA 0.606 4.727 4.120 0.000 0.000 0.302 31 V C -0.391 175.696 176.094 -0.012 0.000 1.035 31 V CA -0.652 61.645 62.300 -0.004 0.000 0.873 31 V CB 1.852 33.672 31.823 -0.005 0.000 0.992 31 V HN 1.099 nan 8.190 nan 0.000 0.428 32 D N 2.979 123.372 120.400 -0.012 0.000 3.145 32 D HA 0.593 5.233 4.640 0.000 0.000 0.345 32 D C -0.319 175.976 176.300 -0.008 0.000 1.391 32 D CA -0.129 53.854 54.000 -0.029 0.000 0.930 32 D CB 1.440 42.215 40.800 -0.042 0.000 1.451 32 D HN 0.762 nan 8.370 nan 0.000 0.555 33 G N -1.644 107.127 108.800 -0.048 0.000 2.612 33 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 33 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 33 G C -1.454 173.505 174.900 0.098 0.000 1.336 33 G CA -0.482 44.635 45.100 0.029 0.000 0.953 33 G HN 0.540 nan 8.290 nan 0.000 0.482 34 T N -0.577 114.136 114.554 0.265 0.000 2.912 34 T HA 0.410 4.760 4.350 0.000 0.000 0.299 34 T C 0.809 175.737 174.700 0.379 0.000 1.052 34 T CA -0.638 61.648 62.100 0.310 0.000 0.996 34 T CB 1.613 70.619 68.868 0.229 0.000 1.070 34 T HN 0.410 nan 8.240 nan 0.000 0.465 35 R N 1.392 122.059 120.500 0.279 0.000 2.299 35 R HA 0.106 4.446 4.340 0.000 0.000 0.197 35 R C -0.076 176.418 176.300 0.323 0.000 0.971 35 R CA 0.069 56.288 56.100 0.197 0.000 1.030 35 R CB 0.102 30.417 30.300 0.026 0.000 0.932 35 R HN 0.500 nan 8.270 nan 0.000 0.477 36 D N 0.991 121.555 120.400 0.274 0.000 2.374 36 D HA 0.015 4.655 4.640 0.000 0.000 0.240 36 D C 0.805 177.180 176.300 0.125 0.000 1.229 36 D CA 0.056 54.164 54.000 0.180 0.000 0.895 36 D CB 0.554 41.419 40.800 0.108 0.000 1.046 36 D HN -0.114 nan 8.370 nan 0.000 0.498 37 R N 1.866 122.415 120.500 0.082 0.000 2.200 37 R HA -0.123 4.217 4.340 0.000 0.000 0.234 37 R C 1.574 177.772 176.300 -0.171 0.000 1.127 37 R CA 1.315 57.309 56.100 -0.176 0.000 0.989 37 R CB 0.075 30.311 30.300 -0.106 0.000 0.869 37 R HN 0.515 nan 8.270 nan 0.000 0.459 38 S N -0.286 115.371 115.700 -0.071 0.000 2.558 38 S HA -0.047 4.423 4.470 0.000 0.000 0.217 38 S C 0.554 175.107 174.600 -0.077 0.000 0.975 38 S CA -0.327 57.829 58.200 -0.073 0.000 0.912 38 S CB 0.073 63.248 63.200 -0.040 0.000 0.776 38 S HN 0.121 nan 8.310 nan 0.000 0.526 39 D N 1.786 122.153 120.400 -0.055 0.000 2.586 39 D HA 0.081 4.721 4.640 0.000 0.000 0.234 39 D C 1.205 177.434 176.300 -0.120 0.000 1.132 39 D CA 0.946 54.920 54.000 -0.043 0.000 0.860 39 D CB 0.916 41.738 40.800 0.037 0.000 1.159 39 D HN 0.553 nan 8.370 nan 0.000 0.490 40 Q N 3.069 122.739 119.800 -0.217 0.000 2.482 40 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 40 Q C 1.142 176.842 176.000 -0.501 0.000 0.961 40 Q CA 1.253 56.834 55.803 -0.370 0.000 0.945 40 Q CB -0.557 27.912 28.738 -0.449 0.000 1.012 40 Q HN 0.753 nan 8.270 nan 0.000 0.515 41 H N -0.814 118.245 119.070 -0.020 0.000 2.542 41 H HA 0.335 4.891 4.556 0.000 0.000 0.283 41 H C 1.502 176.820 175.328 -0.017 0.000 1.059 41 H CA 0.288 56.324 56.048 -0.019 0.000 1.162 41 H CB 0.453 30.210 29.762 -0.009 0.000 1.539 41 H HN 0.662 nan 8.280 nan 0.000 0.543 42 I N -2.000 118.586 120.570 0.027 0.000 3.956 42 I HA 0.182 4.352 4.170 0.000 0.000 0.333 42 I C -0.429 175.679 176.117 -0.015 0.000 1.302 42 I CA -0.355 60.963 61.300 0.029 0.000 1.122 42 I CB 0.267 38.287 38.000 0.034 0.000 1.013 42 I HN -0.098 nan 8.210 nan 0.000 0.405 43 Q N 3.195 122.968 119.800 -0.044 0.000 2.323 43 Q HA 0.597 4.937 4.340 0.000 0.000 0.257 43 Q C -0.933 175.041 176.000 -0.043 0.000 1.022 43 Q CA 0.522 56.294 55.803 -0.051 0.000 0.919 43 Q CB 1.224 29.922 28.738 -0.067 0.000 1.220 43 Q HN 0.448 nan 8.270 nan 0.000 0.427 44 L N 1.824 123.024 121.223 -0.037 0.000 2.346 44 L HA 0.545 4.886 4.340 0.000 0.000 0.274 44 L C -0.299 176.549 176.870 -0.036 0.000 1.007 44 L CA -1.262 53.545 54.840 -0.055 0.000 0.818 44 L CB 1.797 43.810 42.059 -0.077 0.000 1.284 44 L HN 0.405 nan 8.230 nan 0.000 0.424 45 Q N 2.481 122.250 119.800 -0.052 0.000 2.348 45 Q HA 0.553 4.894 4.340 0.000 0.000 0.265 45 Q C -1.446 174.541 176.000 -0.022 0.000 0.998 45 Q CA -0.326 55.465 55.803 -0.020 0.000 0.831 45 Q CB 1.492 30.214 28.738 -0.026 0.000 1.251 45 Q HN 0.441 nan 8.270 nan 0.000 0.456 46 L N 2.427 123.651 121.223 0.001 0.000 2.379 46 L HA 0.755 5.095 4.340 0.000 0.000 0.269 46 L C -0.304 176.448 176.870 -0.197 0.000 1.084 46 L CA 0.142 54.914 54.840 -0.113 0.000 0.802 46 L CB 1.815 43.791 42.059 -0.138 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.719 116.233 115.700 -0.311 0.000 2.537 47 S HA 0.903 5.374 4.470 0.000 0.000 0.270 47 S C -0.867 173.601 174.600 -0.219 0.000 1.142 47 S CA -0.663 57.424 58.200 -0.190 0.000 0.870 47 S CB 1.363 64.612 63.200 0.082 0.000 1.112 47 S HN 0.809 nan 8.310 nan 0.000 0.466 48 A N 1.016 123.780 122.820 -0.093 0.000 2.286 48 A HA 0.829 5.150 4.320 0.000 0.000 0.286 48 A C 0.563 178.187 177.584 0.066 0.000 1.097 48 A CA -0.182 51.850 52.037 -0.008 0.000 0.821 48 A CB 0.856 19.956 19.000 0.166 0.000 1.076 48 A HN 0.950 nan 8.150 nan 0.000 0.490 49 E N 0.150 120.351 120.200 0.001 0.000 3.376 49 E HA 0.351 4.701 4.350 0.000 0.000 0.294 49 E C 0.482 177.106 176.600 0.041 0.000 0.882 49 E CA 0.455 56.865 56.400 0.017 0.000 1.130 49 E CB 0.077 29.698 29.700 -0.131 0.000 2.830 49 E HN 0.580 nan 8.360 nan 0.000 0.562 50 S N -0.170 115.544 115.700 0.023 0.000 2.681 50 S HA 0.358 4.828 4.470 0.000 0.000 0.270 50 S C -0.430 174.232 174.600 0.102 0.000 1.209 50 S CA -0.633 57.603 58.200 0.059 0.000 0.988 50 S CB 1.122 64.350 63.200 0.046 0.000 1.006 50 S HN 0.236 nan 8.310 nan 0.000 0.558 51 V N 1.727 121.728 119.914 0.146 0.000 2.557 51 V HA 0.347 4.467 4.120 0.000 0.000 0.301 51 V C 1.448 177.691 176.094 0.248 0.000 1.026 51 V CA 1.413 63.836 62.300 0.204 0.000 1.137 51 V CB -0.257 31.721 31.823 0.257 0.000 0.917 51 V HN 1.251 nan 8.190 nan 0.000 0.484 52 G N 3.817 112.701 108.800 0.141 0.000 2.176 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 52 G C -0.013 174.927 174.900 0.067 0.000 0.979 52 G CA 0.186 45.309 45.100 0.039 0.000 0.641 52 G HN 0.690 nan 8.290 nan 0.000 0.530 53 E N -0.078 120.160 120.200 0.064 0.000 2.166 53 E HA 0.593 4.944 4.350 0.000 0.000 0.275 53 E C 0.109 176.662 176.600 -0.079 0.000 0.941 53 E CA -0.449 55.942 56.400 -0.015 0.000 0.784 53 E CB 2.640 32.296 29.700 -0.074 0.000 1.115 53 E HN 0.765 nan 8.360 nan 0.000 0.399 54 V N -0.106 119.752 119.914 -0.094 0.000 3.040 54 V HA 0.554 4.675 4.120 0.000 0.000 0.312 54 V C -1.357 174.628 176.094 -0.181 0.000 1.115 54 V CA -0.957 61.246 62.300 -0.162 0.000 0.998 54 V CB 1.115 32.885 31.823 -0.088 0.000 1.042 54 V HN 0.521 nan 8.190 nan 0.000 0.433 55 Y N 1.816 122.131 120.300 0.024 0.000 2.387 55 Y HA 0.758 5.308 4.550 0.000 0.000 0.336 55 Y C 0.154 176.083 175.900 0.049 0.000 1.067 55 Y CA -1.119 57.053 58.100 0.120 0.000 1.114 55 Y CB 1.970 40.526 38.460 0.162 0.000 1.208 55 Y HN 0.565 nan 8.280 nan 0.000 0.458 56 I N 3.671 124.374 120.570 0.222 0.000 2.437 56 I HA 0.303 4.473 4.170 0.000 0.000 0.279 56 I C -0.579 175.511 176.117 -0.045 0.000 1.028 56 I CA -0.671 60.618 61.300 -0.019 0.000 1.142 56 I CB 1.167 39.030 38.000 -0.228 0.000 1.266 56 I HN 0.430 nan 8.210 nan 0.000 0.461 57 K N 4.143 124.464 120.400 -0.130 0.000 2.164 57 K HA 0.429 4.749 4.320 0.000 0.000 0.258 57 K C -0.069 176.391 176.600 -0.235 0.000 0.951 57 K CA -0.433 55.650 56.287 -0.339 0.000 0.844 57 K CB 1.723 33.891 32.500 -0.553 0.000 1.099 57 K HN 0.491 nan 8.250 nan 0.000 0.435 58 S N 2.222 117.778 115.700 -0.240 0.000 2.448 58 S HA 0.012 4.482 4.470 0.000 0.000 0.279 58 S C 1.183 175.709 174.600 -0.124 0.000 1.195 58 S CA -0.142 57.979 58.200 -0.132 0.000 1.051 58 S CB 0.651 63.802 63.200 -0.081 0.000 0.948 58 S HN 0.762 nan 8.310 nan 0.000 0.493 59 T N 2.388 116.892 114.554 -0.083 0.000 2.821 59 T HA -0.088 4.262 4.350 0.000 0.000 0.267 59 T C 1.479 176.150 174.700 -0.049 0.000 1.046 59 T CA 1.251 63.308 62.100 -0.071 0.000 1.139 59 T CB -0.459 68.375 68.868 -0.056 0.000 0.871 59 T HN 0.639 nan 8.240 nan 0.000 0.454 60 E N 1.867 122.053 120.200 -0.024 0.000 2.031 60 E HA -0.111 4.239 4.350 0.000 0.000 0.193 60 E C 2.388 179.006 176.600 0.030 0.000 0.994 60 E CA 2.201 58.605 56.400 0.007 0.000 0.800 60 E CB -0.557 29.165 29.700 0.036 0.000 0.752 60 E HN 0.782 nan 8.360 nan 0.000 0.447 61 T N -4.615 109.957 114.554 0.030 0.000 3.015 61 T HA 0.306 4.656 4.350 0.000 0.000 0.250 61 T C 1.563 176.237 174.700 -0.043 0.000 1.057 61 T CA 0.668 62.771 62.100 0.005 0.000 1.066 61 T CB 0.409 69.279 68.868 0.003 0.000 0.959 61 T HN 0.350 nan 8.240 nan 0.000 0.488 62 G N 1.230 109.971 108.800 -0.099 0.000 2.179 62 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 62 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 62 G C -0.091 174.661 174.900 -0.246 0.000 0.977 62 G CA 0.172 45.172 45.100 -0.166 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.673 119.023 119.800 -0.173 0.000 2.354 63 Q HA 0.540 4.881 4.340 0.000 0.000 0.244 63 Q C -0.504 175.333 176.000 -0.271 0.000 0.969 63 Q CA -0.232 55.500 55.803 -0.119 0.000 0.885 63 Q CB 0.644 29.358 28.738 -0.040 0.000 1.241 63 Q HN 0.415 nan 8.270 nan 0.000 0.461 64 Y N 0.716 120.990 120.300 -0.043 0.000 2.342 64 Y HA 0.243 4.794 4.550 0.000 0.000 0.334 64 Y C -0.046 175.814 175.900 -0.066 0.000 1.067 64 Y CA -0.912 57.167 58.100 -0.035 0.000 1.128 64 Y CB 0.778 39.230 38.460 -0.013 0.000 1.200 64 Y HN 0.496 nan 8.280 nan 0.000 0.464 65 L N 3.333 124.601 121.223 0.074 0.000 2.453 65 L HA 0.527 4.867 4.340 0.000 0.000 0.272 65 L C -0.206 176.732 176.870 0.114 0.000 1.182 65 L CA 0.349 55.188 54.840 -0.003 0.000 0.858 65 L CB -0.269 41.712 42.059 -0.130 0.000 1.120 65 L HN 0.736 nan 8.230 nan 0.000 0.474 66 A N 6.325 129.092 122.820 -0.089 0.000 2.587 66 A HA 0.743 5.063 4.320 0.000 0.000 0.293 66 A C -1.168 176.406 177.584 -0.017 0.000 1.087 66 A CA -0.684 51.260 52.037 -0.155 0.000 0.692 66 A CB 1.450 20.025 19.000 -0.708 0.000 1.291 66 A HN 0.766 nan 8.150 nan 0.000 0.407 67 M N 2.492 122.195 119.600 0.172 0.000 2.197 67 M HA 0.399 4.879 4.480 0.000 0.000 0.301 67 M C -1.206 175.332 176.300 0.397 0.000 0.987 67 M CA -0.591 54.895 55.300 0.309 0.000 0.921 67 M CB 1.241 34.046 32.600 0.342 0.000 1.569 67 M HN 0.965 nan 8.290 nan 0.000 0.431 68 D N 2.293 122.952 120.400 0.432 0.000 2.433 68 D HA 0.176 4.816 4.640 0.000 0.000 0.255 68 D C 1.088 177.563 176.300 0.292 0.000 1.226 68 D CA 0.051 54.264 54.000 0.356 0.000 1.015 68 D CB 0.340 41.240 40.800 0.166 0.000 1.091 68 D HN 0.685 nan 8.370 nan 0.000 0.527 69 T N -3.895 110.820 114.554 0.267 0.000 2.977 69 T HA -0.135 4.215 4.350 0.000 0.000 0.271 69 T C 0.820 175.617 174.700 0.161 0.000 1.105 69 T CA 0.909 63.163 62.100 0.256 0.000 1.116 69 T CB -0.300 68.711 68.868 0.239 0.000 0.878 69 T HN 0.380 nan 8.240 nan 0.000 0.509 70 D N 1.075 121.500 120.400 0.042 0.000 2.339 70 D HA 0.214 4.854 4.640 0.000 0.000 0.217 70 D C 1.566 177.642 176.300 -0.374 0.000 1.050 70 D CA 0.710 54.669 54.000 -0.069 0.000 0.856 70 D CB 0.147 40.912 40.800 -0.057 0.000 0.922 70 D HN 0.637 nan 8.370 nan 0.000 0.518 71 G N 1.142 109.666 108.800 -0.460 0.000 2.136 71 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 71 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 71 G C 0.260 174.958 174.900 -0.336 0.000 0.989 71 G CA -0.190 44.425 45.100 -0.810 0.000 0.682 71 G HN 0.261 nan 8.290 nan 0.000 0.522 72 L N 0.556 121.707 121.223 -0.121 0.000 2.307 72 L HA 0.577 4.917 4.340 0.000 0.000 0.282 72 L C 1.103 178.058 176.870 0.141 0.000 1.051 72 L CA -0.785 54.045 54.840 -0.016 0.000 0.804 72 L CB 1.265 43.315 42.059 -0.014 0.000 1.197 72 L HN 0.017 nan 8.230 nan 0.000 0.431 73 L N 3.398 124.696 121.223 0.125 0.000 2.418 73 L HA 0.398 4.738 4.340 0.000 0.000 0.265 73 L C -0.556 176.471 176.870 0.262 0.000 1.143 73 L CA -0.421 54.522 54.840 0.170 0.000 0.809 73 L CB 0.675 42.775 42.059 0.069 0.000 1.124 73 L HN 0.524 nan 8.230 nan 0.000 0.456 74 Y N -0.583 119.753 120.300 0.060 0.000 2.656 74 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 74 Y C -0.362 175.573 175.900 0.059 0.000 1.179 74 Y CA -1.594 56.532 58.100 0.043 0.000 1.050 74 Y CB 1.003 39.487 38.460 0.039 0.000 1.308 74 Y HN 0.480 nan 8.280 nan 0.000 0.456 75 G N 1.130 109.984 108.800 0.090 0.000 2.320 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 75 G C -0.957 173.994 174.900 0.085 0.000 1.126 75 G CA -0.384 44.717 45.100 0.002 0.000 0.896 75 G HN 0.746 nan 8.290 nan 0.000 0.436 76 S N 1.450 117.144 115.700 -0.010 0.000 2.541 76 S HA 0.238 4.708 4.470 0.000 0.000 0.283 76 S C 1.170 175.873 174.600 0.171 0.000 1.196 76 S CA -0.675 57.600 58.200 0.126 0.000 1.062 76 S CB 1.427 64.643 63.200 0.028 0.000 1.009 76 S HN 0.516 nan 8.310 nan 0.000 0.502 77 Q N 1.644 121.541 119.800 0.162 0.000 2.291 77 Q HA 0.044 4.384 4.340 0.000 0.000 0.205 77 Q C 0.925 177.017 176.000 0.152 0.000 0.970 77 Q CA 0.935 56.819 55.803 0.135 0.000 0.876 77 Q CB -0.352 28.441 28.738 0.093 0.000 0.935 77 Q HN 0.882 nan 8.270 nan 0.000 0.455 78 T N -1.834 112.784 114.554 0.107 0.000 2.906 78 T HA 0.555 4.905 4.350 0.000 0.000 0.295 78 T C -2.957 171.603 174.700 -0.233 0.000 1.061 78 T CA -2.274 59.806 62.100 -0.033 0.000 1.000 78 T CB 2.960 71.799 68.868 -0.048 0.000 1.103 78 T HN -0.218 nan 8.240 nan 0.000 0.486 79 P HA 0.384 nan 4.420 nan 0.000 0.292 79 P C -1.227 175.853 177.300 -0.367 0.000 1.326 79 P CA -0.288 62.273 63.100 -0.898 0.000 0.787 79 P CB 0.435 31.121 31.700 -1.689 0.000 0.903 80 N N 0.635 119.263 118.700 -0.119 0.000 3.229 80 N HA 0.196 4.936 4.740 0.000 0.000 0.315 80 N C 0.800 176.331 175.510 0.035 0.000 1.520 80 N CA -0.853 52.182 53.050 -0.025 0.000 0.769 80 N CB 0.282 38.757 38.487 -0.019 0.000 1.766 80 N HN 0.068 nan 8.380 nan 0.000 0.618 81 E N -0.292 119.908 120.200 -0.000 0.000 2.187 81 E HA -0.211 4.139 4.350 0.000 0.000 0.199 81 E C 0.454 177.002 176.600 -0.086 0.000 1.004 81 E CA 1.399 57.772 56.400 -0.045 0.000 0.813 81 E CB -0.142 29.523 29.700 -0.059 0.000 0.736 81 E HN 0.580 nan 8.360 nan 0.000 0.468 82 E N -0.567 119.612 120.200 -0.035 0.000 2.482 82 E HA -0.080 4.270 4.350 0.000 0.000 0.196 82 E C 1.369 177.897 176.600 -0.121 0.000 1.047 82 E CA 0.262 56.640 56.400 -0.036 0.000 0.869 82 E CB 0.145 29.916 29.700 0.118 0.000 0.836 82 E HN 0.309 nan 8.360 nan 0.000 0.520 83 C N 0.559 119.818 119.300 -0.069 0.000 2.906 83 C HA 0.261 4.721 4.460 0.000 0.000 0.274 83 C C 0.949 175.898 174.990 -0.069 0.000 1.257 83 C CA -0.538 58.506 59.018 0.044 0.000 1.695 83 C CB -0.617 27.256 27.740 0.222 0.000 1.958 83 C HN 0.227 nan 8.230 nan 0.000 0.619 84 L N 1.325 122.345 121.223 -0.337 0.000 2.305 84 L HA 0.461 4.801 4.340 0.000 0.000 0.281 84 L C -0.670 175.844 176.870 -0.594 0.000 1.085 84 L CA 0.158 54.739 54.840 -0.432 0.000 0.813 84 L CB 0.592 42.420 42.059 -0.386 0.000 1.157 84 L HN 0.135 nan 8.230 nan 0.000 0.436 85 F N 2.928 122.816 119.950 -0.102 0.000 2.546 85 F HA 0.479 5.006 4.527 0.000 0.000 0.320 85 F C -0.131 175.671 175.800 0.004 0.000 1.076 85 F CA -0.742 57.259 58.000 0.003 0.000 0.928 85 F CB 1.581 40.651 39.000 0.117 0.000 1.189 85 F HN 0.134 nan 8.300 nan 0.000 0.465 86 L N 2.208 123.539 121.223 0.180 0.000 2.268 86 L HA 0.314 4.654 4.340 0.000 0.000 0.289 86 L C 0.048 176.944 176.870 0.043 0.000 1.064 86 L CA -0.281 54.609 54.840 0.084 0.000 0.824 86 L CB 0.751 42.837 42.059 0.045 0.000 1.202 86 L HN 0.649 nan 8.230 nan 0.000 0.433 87 E N 5.207 125.399 120.200 -0.013 0.000 2.152 87 E HA 0.245 4.595 4.350 0.000 0.000 0.285 87 E C -0.734 175.743 176.600 -0.205 0.000 1.043 87 E CA -0.604 55.651 56.400 -0.241 0.000 0.839 87 E CB 0.601 30.254 29.700 -0.078 0.000 1.069 87 E HN 0.431 nan 8.360 nan 0.000 0.399 88 R N 3.269 123.637 120.500 -0.220 0.000 2.854 88 R HA 0.381 4.721 4.340 0.000 0.000 0.271 88 R C -0.675 175.591 176.300 -0.058 0.000 0.994 88 R CA -1.162 54.876 56.100 -0.104 0.000 0.945 88 R CB 1.160 31.472 30.300 0.020 0.000 1.194 88 R HN 0.527 nan 8.270 nan 0.000 0.476 89 L N 1.206 122.414 121.223 -0.025 0.000 2.417 89 L HA 0.306 4.646 4.340 0.000 0.000 0.268 89 L C -0.310 176.617 176.870 0.095 0.000 1.158 89 L CA 0.313 55.165 54.840 0.021 0.000 0.819 89 L CB 0.647 42.707 42.059 0.002 0.000 1.112 89 L HN 0.577 nan 8.230 nan 0.000 0.458 90 E N 2.441 122.729 120.200 0.148 0.000 2.292 90 E HA 0.324 4.674 4.350 0.000 0.000 0.272 90 E C -0.763 175.983 176.600 0.242 0.000 0.881 90 E CA -0.282 56.240 56.400 0.203 0.000 0.754 90 E CB 1.179 31.018 29.700 0.231 0.000 1.201 90 E HN 0.607 nan 8.360 nan 0.000 0.425 91 E N 2.778 123.094 120.200 0.193 0.000 2.539 91 E HA -0.334 4.016 4.350 0.000 0.000 0.253 91 E C -0.642 176.054 176.600 0.160 0.000 1.145 91 E CA 0.795 57.306 56.400 0.185 0.000 0.738 91 E CB -1.603 28.250 29.700 0.255 0.000 1.308 91 E HN 0.813 nan 8.360 nan 0.000 0.409 92 N N -2.165 116.608 118.700 0.121 0.000 2.714 92 N HA -0.280 4.460 4.740 0.000 0.000 0.250 92 N C 0.277 175.859 175.510 0.120 0.000 1.117 92 N CA 1.604 54.707 53.050 0.089 0.000 0.719 92 N CB -0.813 37.709 38.487 0.060 0.000 1.081 92 N HN 0.660 nan 8.380 nan 0.000 0.557 93 H N -2.822 116.224 119.070 -0.040 0.000 1.801 93 H HA 0.227 4.783 4.556 0.000 0.000 0.144 93 H C -0.269 174.931 175.328 -0.214 0.000 1.031 93 H CA 0.196 56.130 56.048 -0.191 0.000 0.932 93 H CB 0.147 29.685 29.762 -0.374 0.000 0.732 93 H HN 0.129 nan 8.280 nan 0.000 0.326 94 Y N 1.068 121.344 120.300 -0.041 0.000 2.282 94 Y HA 0.368 4.918 4.550 0.000 0.000 0.335 94 Y C 0.263 176.159 175.900 -0.006 0.000 1.335 94 Y CA -0.338 57.725 58.100 -0.061 0.000 1.529 94 Y CB 0.347 38.837 38.460 0.051 0.000 1.429 94 Y HN 0.213 nan 8.280 nan 0.000 0.563 95 N N -0.401 118.463 118.700 0.272 0.000 2.362 95 N HA 0.418 5.158 4.740 0.000 0.000 0.298 95 N C -1.087 174.514 175.510 0.151 0.000 1.048 95 N CA -0.665 52.453 53.050 0.113 0.000 0.858 95 N CB 1.556 40.121 38.487 0.130 0.000 1.218 95 N HN 0.605 nan 8.380 nan 0.000 0.488 96 T N -1.346 113.178 114.554 -0.049 0.000 2.908 96 T HA 0.608 4.958 4.350 0.000 0.000 0.290 96 T C -1.110 173.445 174.700 -0.241 0.000 1.034 96 T CA -0.604 61.561 62.100 0.107 0.000 1.010 96 T CB 0.885 69.925 68.868 0.286 0.000 1.068 96 T HN 0.274 nan 8.240 nan 0.000 0.481 97 Y N 0.951 121.387 120.300 0.226 0.000 2.363 97 Y HA 0.569 5.119 4.550 0.000 0.000 0.325 97 Y C -0.210 175.833 175.900 0.239 0.000 0.984 97 Y CA -1.116 57.061 58.100 0.129 0.000 1.248 97 Y CB 1.118 39.468 38.460 -0.182 0.000 1.116 97 Y HN 0.586 nan 8.280 nan 0.000 0.470 98 I N 2.005 122.717 120.570 0.236 0.000 2.392 98 I HA 0.240 4.410 4.170 0.000 0.000 0.295 98 I C 0.411 176.617 176.117 0.148 0.000 0.985 98 I CA -0.718 60.573 61.300 -0.015 0.000 1.221 98 I CB 1.659 39.473 38.000 -0.311 0.000 1.366 98 I HN 0.509 nan 8.210 nan 0.000 0.467 99 S N 5.570 121.338 115.700 0.113 0.000 2.546 99 S HA -0.015 4.455 4.470 0.000 0.000 0.290 99 S C 1.210 175.708 174.600 -0.170 0.000 1.262 99 S CA -0.070 58.074 58.200 -0.093 0.000 1.083 99 S CB 0.353 63.644 63.200 0.152 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.565 124.790 120.400 -0.292 0.000 2.026 100 K HA -0.140 4.180 4.320 0.000 0.000 0.208 100 K C 2.121 178.586 176.600 -0.226 0.000 1.048 100 K CA 1.623 57.783 56.287 -0.212 0.000 0.929 100 K CB -0.273 32.099 32.500 -0.215 0.000 0.713 100 K HN 0.739 nan 8.250 nan 0.000 0.439 101 K N -0.260 119.960 120.400 -0.300 0.000 2.103 101 K HA -0.169 4.151 4.320 0.000 0.000 0.207 101 K C 0.908 177.174 176.600 -0.556 0.000 1.048 101 K CA 1.540 57.576 56.287 -0.419 0.000 0.930 101 K CB -0.012 32.196 32.500 -0.487 0.000 0.716 101 K HN 0.374 nan 8.250 nan 0.000 0.444 102 H N -0.800 118.177 119.070 -0.154 0.000 2.488 102 H HA 0.248 4.804 4.556 0.000 0.000 0.294 102 H C 1.231 176.391 175.328 -0.280 0.000 1.088 102 H CA 0.388 56.268 56.048 -0.279 0.000 1.086 102 H CB 0.659 30.223 29.762 -0.330 0.000 1.569 102 H HN 0.298 nan 8.280 nan 0.000 0.548 103 A N 1.399 124.130 122.820 -0.148 0.000 1.903 103 A HA -0.297 4.023 4.320 0.000 0.000 0.219 103 A C 2.480 179.984 177.584 -0.133 0.000 1.191 103 A CA 2.378 54.334 52.037 -0.135 0.000 0.638 103 A CB -0.733 18.205 19.000 -0.103 0.000 0.823 103 A HN 0.569 nan 8.150 nan 0.000 0.451 104 E N 0.231 120.348 120.200 -0.139 0.000 2.267 104 E HA -0.206 4.144 4.350 0.000 0.000 0.197 104 E C 1.754 178.262 176.600 -0.154 0.000 0.998 104 E CA 1.719 58.048 56.400 -0.117 0.000 0.830 104 E CB -0.799 28.836 29.700 -0.108 0.000 0.751 104 E HN 0.847 nan 8.360 nan 0.000 0.491 105 K N -0.483 119.744 120.400 -0.290 0.000 2.404 105 K HA 0.119 4.439 4.320 0.000 0.000 0.194 105 K C 0.028 176.525 176.600 -0.173 0.000 1.023 105 K CA 0.252 56.301 56.287 -0.396 0.000 1.094 105 K CB 0.418 32.261 32.500 -1.095 0.000 0.841 105 K HN 0.213 nan 8.250 nan 0.000 0.523 106 N N 0.327 118.965 118.700 -0.104 0.000 2.738 106 N HA -0.148 4.592 4.740 0.000 0.000 0.249 106 N C -1.652 173.950 175.510 0.153 0.000 1.047 106 N CA 0.709 53.738 53.050 -0.036 0.000 0.707 106 N CB -1.289 37.312 38.487 0.191 0.000 0.937 106 N HN 0.267 nan 8.380 nan 0.000 0.545 107 W N 0.584 121.797 121.300 -0.145 0.000 2.331 107 W HA 0.527 5.188 4.660 0.000 0.000 0.306 107 W C 0.346 176.809 176.519 -0.093 0.000 1.162 107 W CA -0.517 56.820 57.345 -0.013 0.000 1.232 107 W CB -0.193 29.283 29.460 0.026 0.000 1.235 107 W HN -0.025 nan 8.180 nan 0.000 0.479 108 F N 3.044 123.130 119.950 0.226 0.000 2.575 108 F HA 0.434 4.961 4.527 0.000 0.000 0.330 108 F C 0.151 176.051 175.800 0.167 0.000 1.056 108 F CA -1.557 56.553 58.000 0.183 0.000 0.964 108 F CB 0.778 39.825 39.000 0.079 0.000 1.258 108 F HN -0.052 nan 8.300 nan 0.000 0.484 109 L N 1.751 123.210 121.223 0.392 0.000 2.367 109 L HA 0.743 5.083 4.340 0.000 0.000 0.275 109 L C -0.175 176.880 176.870 0.308 0.000 1.129 109 L CA 0.307 55.260 54.840 0.188 0.000 0.839 109 L CB 0.055 42.029 42.059 -0.141 0.000 1.133 109 L HN 0.628 nan 8.230 nan 0.000 0.453 110 G N 5.064 114.005 108.800 0.235 0.000 2.698 110 G HA2 0.599 4.559 3.960 0.000 0.000 0.293 110 G HA3 0.599 4.559 3.960 0.000 0.000 0.293 110 G C -1.993 172.976 174.900 0.116 0.000 1.437 110 G CA -0.825 44.409 45.100 0.223 0.000 0.852 110 G HN 0.708 nan 8.290 nan 0.000 0.499 111 L N 0.662 121.885 121.223 -0.001 0.000 2.386 111 L HA 0.505 4.845 4.340 0.000 0.000 0.271 111 L C 0.198 176.983 176.870 -0.142 0.000 0.993 111 L CA -0.984 53.810 54.840 -0.078 0.000 0.819 111 L CB 2.541 44.545 42.059 -0.091 0.000 1.294 111 L HN 0.430 nan 8.230 nan 0.000 0.414 112 K N 1.277 121.592 120.400 -0.143 0.000 2.120 112 K HA 0.228 4.548 4.320 0.000 0.000 0.245 112 K C 0.589 177.118 176.600 -0.119 0.000 1.024 112 K CA -0.529 55.681 56.287 -0.128 0.000 0.906 112 K CB 1.066 33.501 32.500 -0.108 0.000 1.051 112 K HN 0.417 nan 8.250 nan 0.000 0.491 113 K N 0.979 121.339 120.400 -0.067 0.000 2.152 113 K HA -0.175 4.145 4.320 0.000 0.000 0.206 113 K C 1.313 177.967 176.600 0.089 0.000 1.048 113 K CA 1.787 58.079 56.287 0.007 0.000 0.933 113 K CB -0.180 32.309 32.500 -0.019 0.000 0.721 113 K HN 0.522 nan 8.250 nan 0.000 0.447 114 N N -0.396 118.287 118.700 -0.027 0.000 2.461 114 N HA -0.009 4.731 4.740 0.000 0.000 0.188 114 N C 0.963 176.334 175.510 -0.231 0.000 1.134 114 N CA 0.957 53.982 53.050 -0.042 0.000 0.878 114 N CB 0.404 38.861 38.487 -0.049 0.000 0.972 114 N HN 0.219 nan 8.380 nan 0.000 0.456 115 G N -0.719 107.723 108.800 -0.597 0.000 2.199 115 G HA2 -0.311 3.650 3.960 0.000 0.000 0.254 115 G HA3 -0.311 3.650 3.960 0.000 0.000 0.254 115 G C 0.119 174.748 174.900 -0.452 0.000 0.982 115 G CA 0.472 44.888 45.100 -1.140 0.000 0.632 115 G HN 0.882 nan 8.290 nan 0.000 0.529 116 S N -0.060 115.485 115.700 -0.258 0.000 2.601 116 S HA 0.584 5.055 4.470 0.000 0.000 0.271 116 S C 1.070 175.595 174.600 -0.125 0.000 1.305 116 S CA -0.159 57.951 58.200 -0.150 0.000 1.022 116 S CB 1.458 64.598 63.200 -0.100 0.000 0.940 116 S HN 1.724 nan 8.310 nan 0.000 0.525 117 C N 1.921 121.172 119.300 -0.082 0.000 2.595 117 C HA 0.575 5.035 4.460 0.000 0.000 0.384 117 C C 0.331 175.289 174.990 -0.054 0.000 1.289 117 C CA -1.032 57.954 59.018 -0.054 0.000 2.372 117 C CB -0.612 27.113 27.740 -0.025 0.000 2.593 117 C HN 0.916 nan 8.230 nan 0.000 0.639 118 K N 1.028 121.403 120.400 -0.042 0.000 2.087 118 K HA 0.423 4.743 4.320 0.000 0.000 0.255 118 K C 0.024 176.581 176.600 -0.072 0.000 0.988 118 K CA -0.317 55.935 56.287 -0.058 0.000 0.915 118 K CB 0.781 33.247 32.500 -0.056 0.000 1.043 118 K HN 0.695 nan 8.250 nan 0.000 0.457 119 R N 0.104 120.535 120.500 -0.115 0.000 2.404 119 R HA 0.114 4.454 4.340 0.000 0.000 0.291 119 R C 1.384 177.505 176.300 -0.298 0.000 1.025 119 R CA -0.273 55.706 56.100 -0.202 0.000 0.991 119 R CB 1.060 31.232 30.300 -0.213 0.000 1.053 119 R HN 0.913 nan 8.270 nan 0.000 0.479 120 G N 3.672 112.156 108.800 -0.526 0.000 2.556 120 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 120 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 120 G C -0.972 173.459 174.900 -0.783 0.000 1.156 120 G CA 0.699 45.323 45.100 -0.793 0.000 0.766 120 G HN 0.480 nan 8.290 nan 0.000 0.583 121 P HA -0.034 nan 4.420 nan 0.000 0.220 121 P C 1.547 178.847 177.300 -0.000 0.000 1.148 121 P CA 0.805 63.793 63.100 -0.187 0.000 0.803 121 P CB 0.119 31.740 31.700 -0.131 0.000 0.782 122 R N -0.480 119.979 120.500 -0.068 0.000 2.334 122 R HA 0.156 4.496 4.340 0.000 0.000 0.220 122 R C 0.914 177.224 176.300 0.017 0.000 0.917 122 R CA 0.373 56.476 56.100 0.005 0.000 1.073 122 R CB -1.045 29.235 30.300 -0.035 0.000 1.056 122 R HN 0.300 nan 8.270 nan 0.000 0.506 123 T N -0.842 113.738 114.554 0.044 0.000 2.943 123 T HA 0.611 4.961 4.350 0.000 0.000 0.284 123 T C -0.305 174.484 174.700 0.147 0.000 1.015 123 T CA -0.625 61.478 62.100 0.005 0.000 1.042 123 T CB 1.785 70.723 68.868 0.116 0.000 1.055 123 T HN 0.494 nan 8.240 nan 0.000 0.500 124 H N -2.159 116.910 119.070 -0.002 0.000 2.969 124 H HA 0.414 4.970 4.556 0.000 0.000 0.304 124 H C -1.932 173.254 175.328 -0.237 0.000 1.400 124 H CA -1.223 54.847 56.048 0.036 0.000 1.182 124 H CB -0.412 29.426 29.762 0.127 0.000 1.865 124 H HN 0.568 nan 8.280 nan 0.000 0.512 125 Y N 0.864 121.239 120.300 0.124 0.000 2.702 125 Y HA 0.301 4.851 4.550 0.000 0.000 0.336 125 Y C 1.943 177.894 175.900 0.085 0.000 1.235 125 Y CA 2.470 60.562 58.100 -0.013 0.000 1.492 125 Y CB 0.584 39.140 38.460 0.160 0.000 1.308 125 Y HN 1.186 nan 8.280 nan 0.000 0.589 126 G N 1.347 110.237 108.800 0.150 0.000 2.213 126 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 126 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 126 G C 0.111 174.996 174.900 -0.024 0.000 0.992 126 G CA -0.278 44.885 45.100 0.105 0.000 0.632 126 G HN 0.540 nan 8.290 nan 0.000 0.511 127 Q N 0.005 119.692 119.800 -0.188 0.000 2.312 127 Q HA 0.501 4.841 4.340 0.000 0.000 0.236 127 Q C 0.940 176.793 176.000 -0.245 0.000 0.965 127 Q CA -0.592 55.053 55.803 -0.263 0.000 0.894 127 Q CB 0.791 29.264 28.738 -0.441 0.000 1.225 127 Q HN 0.040 nan 8.270 nan 0.000 0.478 128 K N 0.634 120.897 120.400 -0.229 0.000 2.243 128 K HA 0.019 4.339 4.320 0.000 0.000 0.201 128 K C 1.668 178.068 176.600 -0.334 0.000 1.051 128 K CA 0.842 56.968 56.287 -0.268 0.000 0.970 128 K CB -0.263 32.108 32.500 -0.214 0.000 0.755 128 K HN 0.645 nan 8.250 nan 0.000 0.465 129 A N 2.090 124.735 122.820 -0.292 0.000 1.972 129 A HA -0.119 4.201 4.320 0.000 0.000 0.219 129 A C 2.059 179.457 177.584 -0.310 0.000 1.169 129 A CA 1.368 53.231 52.037 -0.291 0.000 0.635 129 A CB -0.729 18.144 19.000 -0.211 0.000 0.810 129 A HN 0.441 nan 8.150 nan 0.000 0.446 130 I N -2.903 117.500 120.570 -0.279 0.000 3.578 130 I HA 0.231 4.401 4.170 0.000 0.000 0.295 130 I C -0.138 175.937 176.117 -0.070 0.000 1.280 130 I CA -0.078 61.149 61.300 -0.121 0.000 1.347 130 I CB -0.211 37.575 38.000 -0.356 0.000 1.051 130 I HN 0.013 nan 8.210 nan 0.000 0.460 131 L N 2.137 123.142 121.223 -0.364 0.000 2.281 131 L HA 0.409 4.749 4.340 0.000 0.000 0.285 131 L C -0.893 175.665 176.870 -0.520 0.000 1.074 131 L CA -0.095 54.508 54.840 -0.395 0.000 0.817 131 L CB 0.335 41.909 42.059 -0.809 0.000 1.168 131 L HN 0.009 nan 8.230 nan 0.000 0.434 132 F N 3.618 123.606 119.950 0.063 0.000 2.561 132 F HA 0.584 5.111 4.527 0.000 0.000 0.321 132 F C -0.324 175.671 175.800 0.323 0.000 1.065 132 F CA -0.828 57.280 58.000 0.180 0.000 0.934 132 F CB 1.900 41.050 39.000 0.249 0.000 1.215 132 F HN 0.152 nan 8.300 nan 0.000 0.471 133 L N 4.888 126.414 121.223 0.505 0.000 2.372 133 L HA 0.595 4.935 4.340 0.000 0.000 0.274 133 L C -2.586 174.493 176.870 0.348 0.000 0.988 133 L CA -2.752 52.316 54.840 0.380 0.000 0.833 133 L CB 1.623 43.922 42.059 0.401 0.000 1.236 133 L HN 0.210 nan 8.230 nan 0.000 0.410 134 P HA 0.394 nan 4.420 nan 0.000 0.280 134 P C -1.149 176.255 177.300 0.173 0.000 1.244 134 P CA -0.184 63.052 63.100 0.226 0.000 0.784 134 P CB 1.033 32.846 31.700 0.189 0.000 0.913 135 L N 3.832 125.161 121.223 0.177 0.000 2.350 135 L HA 0.573 4.913 4.340 0.000 0.000 0.260 135 L C -2.414 174.503 176.870 0.077 0.000 1.015 135 L CA -2.798 52.116 54.840 0.123 0.000 0.821 135 L CB 2.572 44.725 42.059 0.157 0.000 1.370 135 L HN 0.163 nan 8.230 nan 0.000 0.416 136 P HA 0.132 nan 4.420 nan 0.000 0.279 136 P C -0.261 177.032 177.300 -0.011 0.000 1.239 136 P CA -0.313 62.797 63.100 0.017 0.000 0.789 136 P CB 0.994 32.698 31.700 0.007 0.000 0.933 137 V N 0.000 119.899 119.914 -0.025 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556