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 1mep_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 16 G C 0.000 174.783 174.900 -0.194 0.000 0.946 16 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 17 I N 1.781 122.099 120.570 -0.420 0.000 2.867 17 I HA 0.101 4.254 4.170 -0.028 0.000 0.265 17 I C 1.074 177.157 176.117 -0.057 0.000 1.162 17 I CA 0.756 61.860 61.300 -0.327 0.000 1.471 17 I CB 0.166 37.763 38.000 -0.672 0.000 1.123 17 I HN -0.051 nan 8.210 nan 0.000 0.440 18 T N 1.988 116.432 114.554 -0.184 0.000 2.902 18 T HA 0.423 4.756 4.350 -0.028 0.000 0.301 18 T C 0.350 174.962 174.700 -0.146 0.000 1.012 18 T CA 0.752 62.746 62.100 -0.177 0.000 1.151 18 T CB 0.625 69.390 68.868 -0.173 0.000 0.946 18 T HN 0.644 nan 8.240 nan 0.000 0.542 19 G N 2.473 111.153 108.800 -0.201 0.000 2.302 19 G HA2 0.172 4.115 3.960 -0.028 0.000 0.276 19 G HA3 0.172 4.115 3.960 -0.028 0.000 0.276 19 G C -0.834 173.857 174.900 -0.349 0.000 1.316 19 G CA -0.956 43.976 45.100 -0.280 0.000 0.988 19 G HN 0.706 nan 8.290 nan 0.000 0.479 20 T N 0.796 115.075 114.554 -0.458 0.000 2.767 20 T HA 0.596 4.928 4.350 -0.028 0.000 0.284 20 T C -1.061 173.203 174.700 -0.726 0.000 0.973 20 T CA 0.289 62.078 62.100 -0.517 0.000 0.996 20 T CB 0.753 69.364 68.868 -0.427 0.000 0.927 20 T HN 0.470 nan 8.240 nan 0.000 0.456 21 W N 2.043 122.996 121.300 -0.577 0.000 2.844 21 W HA 0.627 5.272 4.660 -0.026 0.000 0.340 21 W C -1.092 175.252 176.519 -0.292 0.000 1.093 21 W CA -0.968 56.206 57.345 -0.285 0.000 1.212 21 W CB 1.242 30.687 29.460 -0.025 0.000 1.422 21 W HN 0.578 nan 8.180 nan 0.000 0.515 22 Y N 2.226 122.823 120.300 0.496 0.000 2.485 22 Y HA 0.388 4.924 4.550 -0.022 0.000 0.345 22 Y C 0.412 176.447 175.900 0.224 0.000 0.998 22 Y CA -1.201 57.091 58.100 0.320 0.000 1.059 22 Y CB 1.422 39.969 38.460 0.145 0.000 1.234 22 Y HN 0.428 nan 8.280 nan 0.000 0.461 23 N N 0.259 119.039 118.700 0.133 0.000 2.518 23 N HA 0.112 4.835 4.740 -0.028 0.000 0.284 23 N C 0.650 176.158 175.510 -0.003 0.000 1.230 23 N CA -0.857 52.078 53.050 -0.191 0.000 0.941 23 N CB 0.545 38.670 38.487 -0.603 0.000 1.219 23 N HN 0.616 nan 8.380 nan 0.000 0.560 24 Q N -0.466 119.320 119.800 -0.023 0.000 2.291 24 Q HA -0.075 4.248 4.340 -0.028 0.000 0.206 24 Q C 0.657 176.670 176.000 0.022 0.000 0.976 24 Q CA 1.295 57.105 55.803 0.011 0.000 0.875 24 Q CB -0.525 28.217 28.738 0.007 0.000 0.927 24 Q HN 0.562 nan 8.270 nan 0.000 0.450 25 L N 0.046 121.285 121.223 0.027 0.000 2.591 25 L HA 0.262 4.585 4.340 -0.028 0.000 0.228 25 L C 1.410 178.317 176.870 0.062 0.000 1.133 25 L CA 1.309 56.176 54.840 0.046 0.000 0.880 25 L CB -0.243 41.852 42.059 0.061 0.000 1.033 25 L HN 0.523 nan 8.230 nan 0.000 0.450 26 G N -1.914 106.931 108.800 0.076 0.000 2.176 26 G HA2 -0.255 3.688 3.960 -0.028 0.000 0.232 26 G HA3 -0.255 3.688 3.960 -0.028 0.000 0.232 26 G C 0.577 175.558 174.900 0.136 0.000 0.986 26 G CA 0.344 45.498 45.100 0.091 0.000 0.643 26 G HN 0.331 nan 8.290 nan 0.000 0.522 27 S N 0.137 115.929 115.700 0.152 0.000 2.614 27 S HA 0.657 5.110 4.470 -0.028 0.000 0.265 27 S C 0.236 174.912 174.600 0.126 0.000 1.303 27 S CA 0.485 58.770 58.200 0.140 0.000 1.000 27 S CB 1.503 64.827 63.200 0.207 0.000 0.935 27 S HN 0.474 nan 8.310 nan 0.000 0.551 28 T N 2.436 116.960 114.554 -0.050 0.000 2.840 28 T HA 0.451 4.784 4.350 -0.028 0.000 0.287 28 T C -1.334 173.186 174.700 -0.300 0.000 0.991 28 T CA -0.341 61.699 62.100 -0.101 0.000 0.964 28 T CB 0.490 69.357 68.868 -0.002 0.000 0.954 28 T HN 0.432 nan 8.240 nan 0.000 0.438 29 F N 5.010 124.691 119.950 -0.447 0.000 2.427 29 F HA 0.682 5.182 4.527 -0.045 0.000 0.348 29 F C -1.273 174.313 175.800 -0.357 0.000 1.125 29 F CA -1.959 55.724 58.000 -0.529 0.000 0.989 29 F CB 0.406 39.008 39.000 -0.663 0.000 1.165 29 F HN 0.444 nan 8.300 nan 0.000 0.442 30 I N 7.511 127.849 120.570 -0.386 0.000 2.330 30 I HA 0.469 4.622 4.170 -0.028 0.000 0.289 30 I C -0.944 174.844 176.117 -0.548 0.000 1.001 30 I CA -0.919 60.126 61.300 -0.426 0.000 1.193 30 I CB 1.459 39.312 38.000 -0.245 0.000 1.345 30 I HN 0.343 nan 8.210 nan 0.000 0.461 31 V N 2.717 122.237 119.914 -0.656 0.000 2.735 31 V HA 0.594 4.697 4.120 -0.028 0.000 0.310 31 V C -0.156 175.713 176.094 -0.375 0.000 1.061 31 V CA -0.640 61.288 62.300 -0.620 0.000 0.913 31 V CB 1.791 33.078 31.823 -0.893 0.000 1.005 31 V HN 0.714 nan 8.190 nan 0.000 0.428 32 T N 2.289 116.674 114.554 -0.282 0.000 2.807 32 T HA 0.713 5.046 4.350 -0.028 0.000 0.279 32 T C -0.264 174.315 174.700 -0.201 0.000 0.993 32 T CA -0.008 61.965 62.100 -0.212 0.000 0.970 32 T CB 1.159 69.944 68.868 -0.139 0.000 0.950 32 T HN 1.282 nan 8.240 nan 0.000 0.441 33 A N 3.927 126.604 122.820 -0.239 0.000 2.294 33 A HA 0.710 5.013 4.320 -0.028 0.000 0.316 33 A C 0.817 178.383 177.584 -0.030 0.000 1.359 33 A CA -0.423 51.451 52.037 -0.272 0.000 0.956 33 A CB 0.084 18.663 19.000 -0.703 0.000 1.155 33 A HN 1.041 nan 8.150 nan 0.000 0.544 34 G N 0.621 109.497 108.800 0.127 0.000 2.539 34 G HA2 0.459 4.402 3.960 -0.028 0.000 0.258 34 G HA3 0.459 4.402 3.960 -0.028 0.000 0.258 34 G C 1.095 176.105 174.900 0.184 0.000 1.202 34 G CA 0.087 45.256 45.100 0.115 0.000 0.851 34 G HN 1.307 nan 8.290 nan 0.000 0.556 35 A N 0.539 123.415 122.820 0.094 0.000 2.076 35 A HA -0.099 4.204 4.320 -0.028 0.000 0.220 35 A C 1.954 179.555 177.584 0.028 0.000 1.160 35 A CA 2.144 54.225 52.037 0.073 0.000 0.653 35 A CB -0.235 18.785 19.000 0.034 0.000 0.801 35 A HN 0.704 nan 8.150 nan 0.000 0.455 36 D N -2.664 117.745 120.400 0.014 0.000 2.305 36 D HA 0.231 4.854 4.640 -0.028 0.000 0.206 36 D C 1.252 177.483 176.300 -0.115 0.000 0.974 36 D CA 1.277 55.255 54.000 -0.035 0.000 0.871 36 D CB -0.381 40.413 40.800 -0.011 0.000 0.947 36 D HN 0.809 nan 8.370 nan 0.000 0.516 37 G N -0.145 108.559 108.800 -0.159 0.000 2.227 37 G HA2 0.021 3.964 3.960 -0.028 0.000 0.168 37 G HA3 0.021 3.964 3.960 -0.028 0.000 0.168 37 G C 0.381 175.265 174.900 -0.026 0.000 1.006 37 G CA 0.088 44.927 45.100 -0.436 0.000 0.684 37 G HN 0.702 nan 8.290 nan 0.000 0.489 38 A N 0.242 123.136 122.820 0.123 0.000 2.371 38 A HA 0.751 5.054 4.320 -0.028 0.000 0.257 38 A C -0.271 177.453 177.584 0.234 0.000 1.089 38 A CA 0.162 52.291 52.037 0.152 0.000 0.794 38 A CB 0.835 19.883 19.000 0.080 0.000 1.029 38 A HN 0.871 nan 8.150 nan 0.000 0.488 39 L N 1.714 123.033 121.223 0.161 0.000 2.333 39 L HA 0.659 4.982 4.340 -0.028 0.000 0.280 39 L C 0.073 176.949 176.870 0.009 0.000 1.004 39 L CA 0.553 55.427 54.840 0.056 0.000 0.820 39 L CB 1.866 43.983 42.059 0.097 0.000 1.247 39 L HN 0.787 nan 8.230 nan 0.000 0.416 40 T N 2.153 116.667 114.554 -0.067 0.000 2.933 40 T HA 0.905 5.238 4.350 -0.028 0.000 0.305 40 T C -0.192 174.436 174.700 -0.120 0.000 1.092 40 T CA -0.181 61.885 62.100 -0.057 0.000 1.008 40 T CB 2.064 70.910 68.868 -0.037 0.000 1.102 40 T HN 0.895 nan 8.240 nan 0.000 0.469 41 G N 1.292 110.040 108.800 -0.087 0.000 2.452 41 G HA2 0.543 4.486 3.960 -0.028 0.000 0.224 41 G HA3 0.543 4.486 3.960 -0.028 0.000 0.224 41 G C -1.074 173.799 174.900 -0.045 0.000 1.208 41 G CA 0.029 45.059 45.100 -0.116 0.000 0.946 41 G HN 1.073 nan 8.290 nan 0.000 0.481 42 T N -2.731 111.798 114.554 -0.040 0.000 2.896 42 T HA 0.688 5.021 4.350 -0.028 0.000 0.297 42 T C -1.739 173.047 174.700 0.143 0.000 1.108 42 T CA -0.603 61.533 62.100 0.061 0.000 1.004 42 T CB 2.516 71.408 68.868 0.040 0.000 1.159 42 T HN 1.123 nan 8.240 nan 0.000 0.499 43 Y N 0.463 120.841 120.300 0.130 0.000 2.409 43 Y HA 0.609 5.151 4.550 -0.013 0.000 0.343 43 Y C -0.383 175.718 175.900 0.335 0.000 0.973 43 Y CA -0.858 57.361 58.100 0.198 0.000 1.064 43 Y CB 2.025 40.562 38.460 0.130 0.000 1.207 43 Y HN 0.964 nan 8.280 nan 0.000 0.452 44 E N 4.277 124.586 120.200 0.182 0.000 2.182 44 E HA 0.687 5.020 4.350 -0.028 0.000 0.258 44 E C -1.539 175.267 176.600 0.343 0.000 0.879 44 E CA -0.784 55.813 56.400 0.329 0.000 0.754 44 E CB 0.844 30.641 29.700 0.162 0.000 1.162 44 E HN 0.744 nan 8.360 nan 0.000 0.419 45 A N 3.364 126.519 122.820 0.558 0.000 2.301 45 A HA 0.602 4.905 4.320 -0.028 0.000 0.298 45 A C 0.755 178.461 177.584 0.204 0.000 1.185 45 A CA 0.181 52.474 52.037 0.427 0.000 0.830 45 A CB 1.159 20.301 19.000 0.238 0.000 1.112 45 A HN 0.807 nan 8.150 nan 0.000 0.508 46 A N 2.289 125.202 122.820 0.155 0.000 2.081 46 A HA 0.405 4.708 4.320 -0.028 0.000 0.214 46 A C 0.923 178.532 177.584 0.040 0.000 1.158 46 A CA 1.400 53.492 52.037 0.092 0.000 0.724 46 A CB -0.521 18.533 19.000 0.090 0.000 0.826 46 A HN 1.831 nan 8.150 nan 0.000 0.463 47 V N -5.093 114.826 119.914 0.008 0.000 3.102 47 V HA 0.907 5.010 4.120 -0.028 0.000 0.312 47 V C 0.063 176.070 176.094 -0.146 0.000 1.135 47 V CA -0.421 61.849 62.300 -0.049 0.000 1.022 47 V CB 0.806 32.605 31.823 -0.040 0.000 1.056 47 V HN 1.809 nan 8.190 nan 0.000 0.436 48 G N 1.615 110.313 108.800 -0.171 0.000 2.555 48 G HA2 -0.064 3.879 3.960 -0.028 0.000 0.686 48 G HA3 -0.064 3.879 3.960 -0.028 0.000 0.686 48 G C -0.745 174.004 174.900 -0.252 0.000 1.275 48 G CA -0.180 44.743 45.100 -0.294 0.000 0.871 48 G HN 1.675 nan 8.290 nan 0.000 0.603 49 N N 0.748 119.272 118.700 -0.294 0.000 2.968 49 N HA 0.606 5.329 4.740 -0.028 0.000 0.271 49 N C 0.138 175.550 175.510 -0.164 0.000 1.174 49 N CA 0.858 53.801 53.050 -0.178 0.000 1.096 49 N CB -0.170 38.229 38.487 -0.146 0.000 1.403 49 N HN 1.505 nan 8.380 nan 0.000 0.522 50 A N 1.967 124.739 122.820 -0.079 0.000 2.572 50 A HA 0.705 5.008 4.320 -0.028 0.000 0.295 50 A C -1.155 176.581 177.584 0.253 0.000 1.072 50 A CA -0.789 51.310 52.037 0.103 0.000 0.691 50 A CB 1.297 20.203 19.000 -0.157 0.000 1.291 50 A HN 0.584 nan 8.150 nan 0.000 0.404 51 E N 0.748 121.219 120.200 0.452 0.000 2.390 51 E HA 0.640 4.973 4.350 -0.028 0.000 0.280 51 E C -0.155 176.590 176.600 0.241 0.000 0.992 51 E CA -0.083 56.477 56.400 0.266 0.000 0.790 51 E CB 1.469 31.247 29.700 0.131 0.000 1.248 51 E HN 2.026 nan 8.360 nan 0.000 0.447 52 S N 0.396 116.186 115.700 0.150 0.000 3.443 52 S HA -0.226 4.227 4.470 -0.028 0.000 0.635 52 S C -0.442 174.230 174.600 0.119 0.000 2.555 52 S CA 0.824 59.087 58.200 0.104 0.000 2.778 52 S CB -0.344 62.929 63.200 0.121 0.000 0.331 52 S HN 0.726 nan 8.310 nan 0.000 1.765 53 R N -0.065 120.460 120.500 0.043 0.000 2.500 53 R HA 0.636 4.959 4.340 -0.028 0.000 0.277 53 R C -1.134 175.074 176.300 -0.154 0.000 1.026 53 R CA -0.220 55.920 56.100 0.067 0.000 1.058 53 R CB 0.618 30.955 30.300 0.062 0.000 1.078 53 R HN 0.474 nan 8.270 nan 0.000 0.509 54 Y N -0.132 120.275 120.300 0.179 0.000 2.462 54 Y HA 0.269 4.786 4.550 -0.056 0.000 0.346 54 Y C -0.070 175.853 175.900 0.037 0.000 0.976 54 Y CA -1.042 57.117 58.100 0.099 0.000 1.044 54 Y CB 1.606 40.095 38.460 0.048 0.000 1.230 54 Y HN 0.191 nan 8.280 nan 0.000 0.455 55 V N 4.972 124.964 119.914 0.130 0.000 2.673 55 V HA 0.120 4.223 4.120 -0.028 0.000 0.303 55 V C -0.144 175.989 176.094 0.065 0.000 1.046 55 V CA 0.059 62.400 62.300 0.069 0.000 1.126 55 V CB 0.112 31.956 31.823 0.036 0.000 0.934 55 V HN 0.578 nan 8.190 nan 0.000 0.487 56 L N 3.046 124.310 121.223 0.068 0.000 2.354 56 L HA 1.008 5.331 4.340 -0.028 0.000 0.264 56 L C -0.498 176.424 176.870 0.086 0.000 1.008 56 L CA -0.255 54.644 54.840 0.098 0.000 0.819 56 L CB 2.391 44.539 42.059 0.149 0.000 1.339 56 L HN 0.509 nan 8.230 nan 0.000 0.420 57 T N 0.319 114.951 114.554 0.131 0.000 2.916 57 T HA 0.898 5.231 4.350 -0.028 0.000 0.305 57 T C -0.521 174.294 174.700 0.192 0.000 1.119 57 T CA 0.160 62.330 62.100 0.116 0.000 1.008 57 T CB 1.470 70.382 68.868 0.075 0.000 1.129 57 T HN 1.341 nan 8.240 nan 0.000 0.480 58 G N 2.661 111.571 108.800 0.183 0.000 2.619 58 G HA2 0.719 4.662 3.960 -0.028 0.000 0.305 58 G HA3 0.719 4.662 3.960 -0.028 0.000 0.305 58 G C -2.014 173.003 174.900 0.195 0.000 1.330 58 G CA -0.785 44.458 45.100 0.239 0.000 0.789 58 G HN 0.705 nan 8.290 nan 0.000 0.487 59 R N -1.018 119.614 120.500 0.221 0.000 2.740 59 R HA 0.567 4.890 4.340 -0.028 0.000 0.273 59 R C -1.653 174.812 176.300 0.276 0.000 0.998 59 R CA -0.655 55.559 56.100 0.191 0.000 0.900 59 R CB 1.784 32.139 30.300 0.092 0.000 1.223 59 R HN 0.866 nan 8.270 nan 0.000 0.466 60 Y N -2.114 118.220 120.300 0.056 0.000 2.609 60 Y HA 0.448 4.977 4.550 -0.035 0.000 0.342 60 Y C -0.651 175.272 175.900 0.038 0.000 1.058 60 Y CA -1.661 56.472 58.100 0.055 0.000 1.055 60 Y CB 0.974 39.453 38.460 0.032 0.000 1.292 60 Y HN 0.428 nan 8.280 nan 0.000 0.476 61 D N 1.391 121.789 120.400 -0.003 0.000 2.342 61 D HA 0.095 4.718 4.640 -0.028 0.000 0.260 61 D C 0.715 176.892 176.300 -0.204 0.000 1.278 61 D CA 0.574 54.515 54.000 -0.098 0.000 0.910 61 D CB 0.792 41.615 40.800 0.038 0.000 1.079 61 D HN 0.692 nan 8.370 nan 0.000 0.496 62 S N 2.306 117.748 115.700 -0.429 0.000 2.603 62 S HA 0.242 4.695 4.470 -0.028 0.000 0.220 62 S C 0.757 175.323 174.600 -0.056 0.000 0.967 62 S CA -0.124 57.875 58.200 -0.335 0.000 0.920 62 S CB 0.284 63.230 63.200 -0.423 0.000 0.773 62 S HN 0.451 nan 8.310 nan 0.000 0.529 63 A N 2.529 125.330 122.820 -0.032 0.000 3.370 63 A HA 0.556 4.859 4.320 -0.028 0.000 0.295 63 A C -2.631 174.973 177.584 0.034 0.000 1.030 63 A CA -1.284 50.760 52.037 0.012 0.000 0.883 63 A CB 0.435 19.432 19.000 -0.005 0.000 1.191 63 A HN 0.380 nan 8.150 nan 0.000 0.507 64 P HA 0.322 nan 4.420 nan 0.000 0.271 64 P C 0.451 177.791 177.300 0.067 0.000 1.233 64 P CA 0.106 63.256 63.100 0.084 0.000 0.789 64 P CB 0.742 32.521 31.700 0.132 0.000 0.951 65 A N 1.569 124.426 122.820 0.062 0.000 2.555 65 A HA 0.187 4.490 4.320 -0.028 0.000 0.233 65 A C 0.937 178.552 177.584 0.052 0.000 1.060 65 A CA 0.393 52.460 52.037 0.050 0.000 0.759 65 A CB -0.800 18.227 19.000 0.046 0.000 0.995 65 A HN 0.576 nan 8.150 nan 0.000 0.506 66 T N 0.487 115.066 114.554 0.042 0.000 3.240 66 T HA 0.224 4.557 4.350 -0.028 0.000 0.248 66 T C 0.112 174.834 174.700 0.036 0.000 0.929 66 T CA 0.170 62.294 62.100 0.040 0.000 0.939 66 T CB -0.495 68.394 68.868 0.034 0.000 1.114 66 T HN 0.753 nan 8.240 nan 0.000 0.558 67 D N 1.540 121.963 120.400 0.038 0.000 2.949 67 D HA 0.285 4.908 4.640 -0.028 0.000 0.247 67 D C 1.178 177.499 176.300 0.034 0.000 1.552 67 D CA -0.065 53.954 54.000 0.032 0.000 1.231 67 D CB 0.077 40.894 40.800 0.028 0.000 0.990 67 D HN 0.400 nan 8.370 nan 0.000 0.270 68 G N 0.535 109.356 108.800 0.035 0.000 5.569 68 G HA2 0.266 4.209 3.960 -0.028 0.000 0.192 68 G HA3 0.266 4.209 3.960 -0.028 0.000 0.192 68 G C -0.667 174.254 174.900 0.035 0.000 0.708 68 G CA -0.233 44.887 45.100 0.034 0.000 0.628 68 G HN 0.164 nan 8.290 nan 0.000 0.345 69 S N -0.368 115.358 115.700 0.044 0.000 2.651 69 S HA 0.782 5.235 4.470 -0.028 0.000 0.291 69 S C 0.940 175.577 174.600 0.061 0.000 1.141 69 S CA -0.031 58.198 58.200 0.047 0.000 1.027 69 S CB 1.741 64.970 63.200 0.048 0.000 1.043 69 S HN 0.635 nan 8.310 nan 0.000 0.530 70 G N 0.609 109.445 108.800 0.059 0.000 2.653 70 G HA2 0.392 4.335 3.960 -0.028 0.000 0.265 70 G HA3 0.392 4.335 3.960 -0.028 0.000 0.265 70 G C -0.701 174.281 174.900 0.137 0.000 1.237 70 G CA -0.313 44.836 45.100 0.081 0.000 0.946 70 G HN 0.566 nan 8.290 nan 0.000 0.522 71 T N 0.875 115.557 114.554 0.214 0.000 2.753 71 T HA 0.545 4.878 4.350 -0.028 0.000 0.297 71 T C 0.586 175.419 174.700 0.223 0.000 0.981 71 T CA -0.009 62.237 62.100 0.244 0.000 0.956 71 T CB 1.022 70.097 68.868 0.344 0.000 0.936 71 T HN 0.816 nan 8.240 nan 0.000 0.463 72 A N 4.058 126.980 122.820 0.171 0.000 2.462 72 A HA 0.623 4.926 4.320 -0.028 0.000 0.243 72 A C -0.083 177.620 177.584 0.198 0.000 1.076 72 A CA -0.210 51.920 52.037 0.155 0.000 0.773 72 A CB -0.321 18.743 19.000 0.107 0.000 1.010 72 A HN 0.811 nan 8.150 nan 0.000 0.493 73 L N -0.636 120.709 121.223 0.204 0.000 2.630 73 L HA 1.053 5.376 4.340 -0.028 0.000 0.258 73 L C -0.112 176.894 176.870 0.225 0.000 1.072 73 L CA -0.105 54.889 54.840 0.256 0.000 0.885 73 L CB 1.164 43.410 42.059 0.312 0.000 1.502 73 L HN 1.199 nan 8.230 nan 0.000 0.406 74 G N -1.442 107.526 108.800 0.279 0.000 2.703 74 G HA2 0.641 4.584 3.960 -0.028 0.000 0.294 74 G HA3 0.641 4.584 3.960 -0.028 0.000 0.294 74 G C -2.451 172.664 174.900 0.358 0.000 1.451 74 G CA -0.111 45.107 45.100 0.198 0.000 0.869 74 G HN 1.426 nan 8.290 nan 0.000 0.516 75 W N -0.351 121.022 121.300 0.121 0.000 3.074 75 W HA 0.814 5.393 4.660 -0.135 0.000 0.332 75 W C -1.033 175.578 176.519 0.153 0.000 1.253 75 W CA -1.252 56.151 57.345 0.097 0.000 1.180 75 W CB 1.063 30.551 29.460 0.046 0.000 1.445 75 W HN 0.600 nan 8.180 nan 0.000 0.573 76 T N 1.643 116.374 114.554 0.296 0.000 2.893 76 T HA 0.629 4.962 4.350 -0.028 0.000 0.291 76 T C -1.452 173.337 174.700 0.148 0.000 1.028 76 T CA -0.664 61.516 62.100 0.134 0.000 0.995 76 T CB 1.904 70.796 68.868 0.039 0.000 1.051 76 T HN 0.436 nan 8.240 nan 0.000 0.470 77 V N 2.082 121.973 119.914 -0.039 0.000 2.483 77 V HA 0.722 4.825 4.120 -0.028 0.000 0.297 77 V C -0.037 175.688 176.094 -0.615 0.000 1.027 77 V CA -0.943 61.129 62.300 -0.380 0.000 0.855 77 V CB 1.443 32.792 31.823 -0.789 0.000 0.995 77 V HN 1.112 nan 8.190 nan 0.000 0.424 78 A N 3.998 126.587 122.820 -0.386 0.000 2.301 78 A HA 0.555 4.858 4.320 -0.028 0.000 0.298 78 A C -0.421 176.983 177.584 -0.301 0.000 1.185 78 A CA -0.436 51.420 52.037 -0.302 0.000 0.830 78 A CB 0.262 19.211 19.000 -0.084 0.000 1.112 78 A HN 0.961 nan 8.150 nan 0.000 0.508 79 W N 2.542 123.796 121.300 -0.076 0.000 2.564 79 W HA 0.266 5.050 4.660 0.208 0.000 0.447 79 W C 0.849 177.402 176.519 0.057 0.000 0.701 79 W CA -0.021 57.175 57.345 -0.248 0.000 2.223 79 W CB 0.159 29.424 29.460 -0.325 0.000 0.990 79 W HN 0.605 nan 8.180 nan 0.000 0.698 80 K N 2.590 123.220 120.400 0.382 0.000 2.345 80 K HA 0.281 4.584 4.320 -0.028 0.000 0.255 80 K C -0.311 176.484 176.600 0.324 0.000 0.934 80 K CA -0.489 56.002 56.287 0.340 0.000 0.801 80 K CB 0.933 33.531 32.500 0.164 0.000 1.137 80 K HN 0.140 nan 8.250 nan 0.000 0.424 81 N N 1.468 120.258 118.700 0.149 0.000 3.506 81 N HA 0.095 4.818 4.740 -0.028 0.000 0.331 81 N C -0.090 175.291 175.510 -0.215 0.000 1.631 81 N CA -0.696 52.274 53.050 -0.134 0.000 0.786 81 N CB 0.017 38.213 38.487 -0.485 0.000 2.023 81 N HN 0.574 nan 8.380 nan 0.000 0.621 82 N N -1.443 116.977 118.700 -0.467 0.000 2.453 82 N HA -0.057 4.666 4.740 -0.028 0.000 0.183 82 N C 0.132 175.336 175.510 -0.509 0.000 1.041 82 N CA 1.100 53.812 53.050 -0.563 0.000 0.900 82 N CB 0.030 38.018 38.487 -0.831 0.000 0.961 82 N HN 0.414 nan 8.380 nan 0.000 0.443 83 Y N 0.111 120.395 120.300 -0.025 0.000 2.539 83 Y HA 0.229 4.762 4.550 -0.029 0.000 0.284 83 Y C 0.846 176.765 175.900 0.032 0.000 1.134 83 Y CA -0.106 57.994 58.100 -0.000 0.000 1.251 83 Y CB 0.321 38.774 38.460 -0.011 0.000 1.260 83 Y HN -0.085 nan 8.280 nan 0.000 0.528 84 R N -0.252 120.365 120.500 0.195 0.000 2.855 84 R HA 0.555 4.878 4.340 -0.028 0.000 0.266 84 R C -1.602 174.794 176.300 0.161 0.000 1.034 84 R CA -1.037 55.160 56.100 0.160 0.000 0.944 84 R CB 1.173 31.576 30.300 0.172 0.000 1.219 84 R HN -0.170 nan 8.270 nan 0.000 0.474 85 N N -0.427 118.302 118.700 0.049 0.000 2.461 85 N HA 0.344 5.067 4.740 -0.028 0.000 0.284 85 N C -0.795 174.583 175.510 -0.219 0.000 1.049 85 N CA -0.427 52.598 53.050 -0.043 0.000 0.889 85 N CB 2.191 40.597 38.487 -0.135 0.000 1.365 85 N HN 0.774 nan 8.380 nan 0.000 0.499 86 A N 2.315 125.084 122.820 -0.086 0.000 2.275 86 A HA 0.125 4.428 4.320 -0.028 0.000 0.212 86 A C -0.044 177.501 177.584 -0.066 0.000 1.201 86 A CA 0.101 52.075 52.037 -0.106 0.000 0.843 86 A CB -0.536 18.418 19.000 -0.078 0.000 0.873 86 A HN 0.806 nan 8.150 nan 0.000 0.492 87 H N 0.523 119.647 119.070 0.090 0.000 2.604 87 H HA -0.151 4.386 4.556 -0.032 0.000 0.321 87 H C 0.206 175.572 175.328 0.063 0.000 1.132 87 H CA 0.920 57.007 56.048 0.066 0.000 1.129 87 H CB -2.077 27.706 29.762 0.035 0.000 1.526 87 H HN 0.840 nan 8.280 nan 0.000 0.415 88 S N -1.721 114.099 115.700 0.199 0.000 2.615 88 S HA 0.905 5.358 4.470 -0.028 0.000 0.269 88 S C -0.914 173.846 174.600 0.266 0.000 1.161 88 S CA -0.458 57.858 58.200 0.193 0.000 0.817 88 S CB 2.968 66.251 63.200 0.139 0.000 1.131 88 S HN 1.024 nan 8.310 nan 0.000 0.467 89 A N 0.806 123.743 122.820 0.195 0.000 2.488 89 A HA 0.773 5.076 4.320 -0.028 0.000 0.295 89 A C -0.661 176.911 177.584 -0.020 0.000 1.045 89 A CA -0.635 51.404 52.037 0.003 0.000 0.703 89 A CB 1.602 20.574 19.000 -0.046 0.000 1.271 89 A HN 0.846 nan 8.150 nan 0.000 0.400 90 T N 2.329 116.786 114.554 -0.161 0.000 2.797 90 T HA 0.689 5.022 4.350 -0.028 0.000 0.279 90 T C 0.097 174.507 174.700 -0.483 0.000 0.991 90 T CA -0.061 61.810 62.100 -0.381 0.000 0.979 90 T CB 1.314 69.768 68.868 -0.690 0.000 0.943 90 T HN 0.991 nan 8.240 nan 0.000 0.444 91 T N 0.547 114.831 114.554 -0.450 0.000 2.823 91 T HA 0.587 4.920 4.350 -0.028 0.000 0.279 91 T C -0.774 173.626 174.700 -0.501 0.000 0.998 91 T CA -0.892 61.008 62.100 -0.334 0.000 0.994 91 T CB 1.051 69.816 68.868 -0.172 0.000 0.960 91 T HN 0.543 nan 8.240 nan 0.000 0.448 92 W N 1.734 122.616 121.300 -0.696 0.000 2.478 92 W HA 0.548 5.134 4.660 -0.124 0.000 0.318 92 W C 0.117 176.301 176.519 -0.559 0.000 1.062 92 W CA -0.906 56.001 57.345 -0.731 0.000 1.210 92 W CB 2.118 30.665 29.460 -1.521 0.000 1.325 92 W HN 0.664 nan 8.180 nan 0.000 0.496 93 S N 2.006 117.655 115.700 -0.084 0.000 2.498 93 S HA 0.844 5.297 4.470 -0.028 0.000 0.317 93 S C -0.049 174.578 174.600 0.045 0.000 1.090 93 S CA -0.081 58.106 58.200 -0.022 0.000 1.089 93 S CB 1.098 64.286 63.200 -0.020 0.000 0.997 93 S HN 0.733 nan 8.310 nan 0.000 0.470 94 G N 2.842 111.697 108.800 0.091 0.000 2.588 94 G HA2 0.577 4.520 3.960 -0.028 0.000 0.281 94 G HA3 0.577 4.520 3.960 -0.028 0.000 0.281 94 G C -2.077 172.912 174.900 0.149 0.000 1.223 94 G CA -0.716 44.462 45.100 0.131 0.000 0.871 94 G HN 0.819 nan 8.290 nan 0.000 0.492 95 Q N -1.186 118.710 119.800 0.160 0.000 2.340 95 Q HA 0.571 4.894 4.340 -0.028 0.000 0.276 95 Q C -1.901 174.202 176.000 0.172 0.000 1.048 95 Q CA -1.028 54.874 55.803 0.165 0.000 0.832 95 Q CB 2.602 31.415 28.738 0.124 0.000 1.373 95 Q HN 0.686 nan 8.270 nan 0.000 0.409 96 Y N 1.788 122.119 120.300 0.053 0.000 2.335 96 Y HA 0.493 5.026 4.550 -0.029 0.000 0.331 96 Y C -1.273 174.667 175.900 0.068 0.000 1.094 96 Y CA -0.265 57.842 58.100 0.013 0.000 1.253 96 Y CB 1.178 39.618 38.460 -0.033 0.000 1.203 96 Y HN 0.491 nan 8.280 nan 0.000 0.508 97 V N 7.433 126.987 119.914 -0.601 0.000 2.409 97 V HA 0.501 4.604 4.120 -0.028 0.000 0.290 97 V C 0.544 176.219 176.094 -0.699 0.000 1.017 97 V CA -0.421 61.597 62.300 -0.469 0.000 0.841 97 V CB 0.856 32.584 31.823 -0.158 0.000 1.003 97 V HN 1.079 nan 8.190 nan 0.000 0.426 98 G N 2.464 110.887 108.800 -0.629 0.000 2.535 98 G HA2 0.768 4.711 3.960 -0.028 0.000 0.282 98 G HA3 0.768 4.711 3.960 -0.028 0.000 0.282 98 G C 0.296 175.163 174.900 -0.056 0.000 1.350 98 G CA 0.199 45.131 45.100 -0.280 0.000 1.039 98 G HN 1.593 nan 8.290 nan 0.000 0.509 99 G N -2.441 106.383 108.800 0.040 0.000 2.422 99 G HA2 0.387 4.330 3.960 -0.028 0.000 0.607 99 G HA3 0.387 4.330 3.960 -0.028 0.000 0.607 99 G C 0.953 175.881 174.900 0.046 0.000 1.270 99 G CA 0.500 45.623 45.100 0.039 0.000 0.992 99 G HN 1.676 nan 8.290 nan 0.000 0.499 100 A N -0.630 122.211 122.820 0.035 0.000 1.972 100 A HA 0.240 4.543 4.320 -0.028 0.000 0.219 100 A C 1.447 179.053 177.584 0.037 0.000 1.169 100 A CA 2.433 54.488 52.037 0.031 0.000 0.635 100 A CB -0.184 18.830 19.000 0.024 0.000 0.810 100 A HN 0.736 nan 8.150 nan 0.000 0.446 101 E N -0.160 120.068 120.200 0.046 0.000 3.012 101 E HA 0.517 4.850 4.350 -0.028 0.000 0.228 101 E C -0.091 176.564 176.600 0.092 0.000 1.184 101 E CA -0.202 56.238 56.400 0.066 0.000 1.407 101 E CB 0.526 30.262 29.700 0.060 0.000 1.438 101 E HN 0.553 nan 8.360 nan 0.000 0.435 102 A N 2.399 125.286 122.820 0.112 0.000 2.520 102 A HA 0.343 4.646 4.320 -0.028 0.000 0.235 102 A C 0.361 178.160 177.584 0.359 0.000 1.065 102 A CA 0.314 52.456 52.037 0.176 0.000 0.764 102 A CB 0.220 19.404 19.000 0.308 0.000 1.002 102 A HN 0.559 nan 8.150 nan 0.000 0.502 103 R N 0.162 120.848 120.500 0.310 0.000 2.712 103 R HA 0.673 4.995 4.340 -0.028 0.000 0.272 103 R C -1.936 174.437 176.300 0.122 0.000 1.032 103 R CA -0.896 55.443 56.100 0.398 0.000 0.874 103 R CB 1.011 31.459 30.300 0.247 0.000 1.256 103 R HN 0.433 nan 8.270 nan 0.000 0.468 104 I N 1.938 122.586 120.570 0.129 0.000 2.411 104 I HA 0.298 4.451 4.170 -0.028 0.000 0.284 104 I C -0.823 175.474 176.117 0.300 0.000 1.012 104 I CA -1.056 60.308 61.300 0.106 0.000 1.119 104 I CB 1.833 39.776 38.000 -0.094 0.000 1.261 104 I HN 0.434 nan 8.210 nan 0.000 0.448 105 N N 5.478 124.314 118.700 0.227 0.000 2.414 105 N HA 0.358 5.080 4.740 -0.028 0.000 0.256 105 N C -0.213 175.452 175.510 0.257 0.000 1.029 105 N CA -0.107 53.084 53.050 0.236 0.000 0.948 105 N CB 1.802 40.382 38.487 0.154 0.000 1.102 105 N HN 0.663 nan 8.380 nan 0.000 0.496 106 T N -0.873 113.881 114.554 0.333 0.000 2.901 106 T HA 0.497 4.830 4.350 -0.028 0.000 0.293 106 T C -0.530 174.333 174.700 0.271 0.000 1.084 106 T CA -0.900 61.386 62.100 0.310 0.000 1.008 106 T CB 2.160 71.294 68.868 0.444 0.000 1.170 106 T HN 0.281 nan 8.240 nan 0.000 0.509 107 Q N 0.771 120.664 119.800 0.156 0.000 2.377 107 Q HA 0.561 4.884 4.340 -0.028 0.000 0.271 107 Q C -1.112 174.878 176.000 -0.017 0.000 1.077 107 Q CA -0.994 54.820 55.803 0.019 0.000 0.820 107 Q CB 2.555 31.259 28.738 -0.058 0.000 1.347 107 Q HN 0.853 nan 8.270 nan 0.000 0.444 108 W N 1.609 122.795 121.300 -0.190 0.000 2.962 108 W HA 0.742 5.392 4.660 -0.017 0.000 0.341 108 W C -2.096 174.213 176.519 -0.351 0.000 1.155 108 W CA -1.074 55.989 57.345 -0.469 0.000 1.165 108 W CB 0.710 29.589 29.460 -0.968 0.000 1.435 108 W HN 0.438 nan 8.180 nan 0.000 0.546 109 L N 3.432 124.648 121.223 -0.012 0.000 2.381 109 L HA 0.434 4.757 4.340 -0.028 0.000 0.274 109 L C -0.874 176.024 176.870 0.046 0.000 0.988 109 L CA -1.014 53.835 54.840 0.015 0.000 0.824 109 L CB 1.866 43.885 42.059 -0.067 0.000 1.263 109 L HN 0.283 nan 8.230 nan 0.000 0.410 110 L N 2.973 124.289 121.223 0.155 0.000 2.301 110 L HA 0.526 4.849 4.340 -0.028 0.000 0.278 110 L C -0.360 176.525 176.870 0.025 0.000 1.022 110 L CA 0.246 55.119 54.840 0.054 0.000 0.854 110 L CB 1.298 43.391 42.059 0.057 0.000 1.226 110 L HN 0.493 nan 8.230 nan 0.000 0.429 111 T N 3.102 117.656 114.554 0.001 0.000 2.767 111 T HA 0.485 4.818 4.350 -0.028 0.000 0.288 111 T C 0.115 174.821 174.700 0.010 0.000 0.963 111 T CA -0.289 61.807 62.100 -0.007 0.000 1.019 111 T CB 0.866 69.725 68.868 -0.015 0.000 0.923 111 T HN 0.648 nan 8.240 nan 0.000 0.468 112 S N 1.852 117.547 115.700 -0.007 0.000 2.554 112 S HA 0.564 5.017 4.470 -0.028 0.000 0.278 112 S C 0.903 175.507 174.600 0.007 0.000 1.242 112 S CA -0.924 57.282 58.200 0.011 0.000 1.051 112 S CB 1.205 64.397 63.200 -0.015 0.000 0.986 112 S HN 0.894 nan 8.310 nan 0.000 0.502 113 G N 2.101 110.922 108.800 0.034 0.000 2.313 113 G HA2 0.426 4.369 3.960 -0.028 0.000 0.250 113 G HA3 0.426 4.369 3.960 -0.028 0.000 0.250 113 G C 0.130 175.018 174.900 -0.020 0.000 1.281 113 G CA -0.204 44.897 45.100 0.002 0.000 0.917 113 G HN 0.716 nan 8.290 nan 0.000 0.501 114 T N -0.914 113.620 114.554 -0.033 0.000 2.901 114 T HA 0.698 5.031 4.350 -0.028 0.000 0.293 114 T C 0.534 175.215 174.700 -0.032 0.000 1.084 114 T CA -0.126 61.949 62.100 -0.042 0.000 1.008 114 T CB 1.435 70.263 68.868 -0.067 0.000 1.170 114 T HN 0.867 nan 8.240 nan 0.000 0.509 115 T N 0.166 114.704 114.554 -0.026 0.000 2.795 115 T HA 0.187 4.520 4.350 -0.028 0.000 0.314 115 T C 1.031 175.733 174.700 0.003 0.000 1.069 115 T CA -0.338 61.757 62.100 -0.010 0.000 1.071 115 T CB 0.277 69.145 68.868 0.000 0.000 0.988 115 T HN 0.641 nan 8.240 nan 0.000 0.543 116 E N 1.146 121.354 120.200 0.014 0.000 2.150 116 E HA -0.033 4.300 4.350 -0.028 0.000 0.193 116 E C 2.430 179.064 176.600 0.058 0.000 0.985 116 E CA 1.441 57.859 56.400 0.029 0.000 0.814 116 E CB -1.127 28.588 29.700 0.025 0.000 0.752 116 E HN 0.858 nan 8.360 nan 0.000 0.466 117 A N 1.410 124.267 122.820 0.062 0.000 2.070 117 A HA -0.130 4.173 4.320 -0.028 0.000 0.220 117 A C 1.532 179.215 177.584 0.165 0.000 1.159 117 A CA 1.131 53.231 52.037 0.105 0.000 0.656 117 A CB -0.179 18.872 19.000 0.085 0.000 0.800 117 A HN 0.071 nan 8.150 nan 0.000 0.453 118 N N -0.791 117.953 118.700 0.074 0.000 2.203 118 N HA 0.262 4.985 4.740 -0.028 0.000 0.207 118 N C 1.322 176.743 175.510 -0.147 0.000 1.130 118 N CA 0.717 53.751 53.050 -0.026 0.000 0.861 118 N CB 0.266 38.701 38.487 -0.087 0.000 1.005 118 N HN 0.390 nan 8.380 nan 0.000 0.507 119 A N 1.162 123.981 122.820 -0.002 0.000 2.024 119 A HA -0.135 4.168 4.320 -0.028 0.000 0.220 119 A C 1.897 179.469 177.584 -0.020 0.000 1.164 119 A CA 0.867 52.892 52.037 -0.019 0.000 0.643 119 A CB -0.927 18.093 19.000 0.033 0.000 0.806 119 A HN 0.638 nan 8.150 nan 0.000 0.451 120 W N 1.244 122.541 121.300 -0.006 0.000 2.387 120 W HA -0.124 4.522 4.660 -0.023 0.000 0.272 120 W C 0.678 177.192 176.519 -0.008 0.000 1.224 120 W CA 1.258 58.598 57.345 -0.008 0.000 1.210 120 W CB -0.473 28.982 29.460 -0.008 0.000 1.125 120 W HN 0.501 nan 8.180 nan 0.000 0.572 121 K N 1.309 121.151 120.400 -0.930 0.000 2.726 121 K HA 0.265 4.568 4.320 -0.028 0.000 0.209 121 K C 1.186 177.518 176.600 -0.447 0.000 1.082 121 K CA 0.531 56.284 56.287 -0.890 0.000 1.081 121 K CB -0.006 31.543 32.500 -1.585 0.000 0.830 121 K HN -0.028 nan 8.250 nan 0.000 0.470 122 S N -0.290 115.251 115.700 -0.266 0.000 2.489 122 S HA -0.010 4.443 4.470 -0.028 0.000 0.228 122 S C 0.467 175.007 174.600 -0.101 0.000 0.995 122 S CA 0.130 58.238 58.200 -0.153 0.000 0.934 122 S CB -0.121 63.022 63.200 -0.095 0.000 0.771 122 S HN 0.227 nan 8.310 nan 0.000 0.522 123 T N 2.249 116.746 114.554 -0.095 0.000 2.881 123 T HA 0.568 4.901 4.350 -0.028 0.000 0.291 123 T C -0.757 173.917 174.700 -0.043 0.000 0.990 123 T CA -0.586 61.483 62.100 -0.051 0.000 0.976 123 T CB 1.509 70.352 68.868 -0.042 0.000 0.970 123 T HN 0.176 nan 8.240 nan 0.000 0.438 124 L N 2.820 124.046 121.223 0.005 0.000 2.343 124 L HA 0.779 5.102 4.340 -0.028 0.000 0.275 124 L C -0.111 176.721 176.870 -0.063 0.000 1.056 124 L CA -0.992 53.861 54.840 0.021 0.000 0.804 124 L CB 1.589 43.735 42.059 0.145 0.000 1.203 124 L HN 0.334 nan 8.230 nan 0.000 0.440 125 V N 1.940 121.696 119.914 -0.264 0.000 2.604 125 V HA 0.955 5.058 4.120 -0.028 0.000 0.305 125 V C -0.096 175.394 176.094 -1.006 0.000 1.043 125 V CA 0.102 62.079 62.300 -0.539 0.000 0.888 125 V CB 1.650 33.280 31.823 -0.322 0.000 0.995 125 V HN 0.844 nan 8.190 nan 0.000 0.429 126 G N 4.248 111.951 108.800 -1.828 0.000 2.827 126 G HA2 0.771 4.714 3.960 -0.028 0.000 0.296 126 G HA3 0.771 4.714 3.960 -0.028 0.000 0.296 126 G C -1.477 172.737 174.900 -1.143 0.000 1.362 126 G CA -0.255 43.817 45.100 -1.713 0.000 0.809 126 G HN 1.377 nan 8.290 nan 0.000 0.522 127 H N -2.755 115.975 119.070 -0.567 0.000 3.016 127 H HA 0.866 5.405 4.556 -0.029 0.000 0.362 127 H C -0.649 174.822 175.328 0.238 0.000 1.233 127 H CA -0.805 55.169 56.048 -0.122 0.000 1.124 127 H CB 2.023 31.731 29.762 -0.089 0.000 1.850 127 H HN 1.159 nan 8.280 nan 0.000 0.549 128 A N 1.173 124.204 122.820 0.352 0.000 2.555 128 A HA 0.551 4.854 4.320 -0.028 0.000 0.297 128 A C -1.179 176.550 177.584 0.243 0.000 1.060 128 A CA -0.735 51.444 52.037 0.237 0.000 0.710 128 A CB 1.545 20.696 19.000 0.251 0.000 1.282 128 A HN 0.727 nan 8.150 nan 0.000 0.399 129 T N 2.246 116.866 114.554 0.110 0.000 2.771 129 T HA 0.607 4.940 4.350 -0.028 0.000 0.281 129 T C -0.756 173.979 174.700 0.059 0.000 0.982 129 T CA 0.253 62.458 62.100 0.175 0.000 0.978 129 T CB -0.021 68.948 68.868 0.168 0.000 0.930 129 T HN 0.330 nan 8.240 nan 0.000 0.447 130 F N 2.464 122.582 119.950 0.280 0.000 2.399 130 F HA 0.573 5.088 4.527 -0.019 0.000 0.334 130 F C 1.268 177.373 175.800 0.508 0.000 1.097 130 F CA -0.568 57.653 58.000 0.368 0.000 1.076 130 F CB 1.648 40.855 39.000 0.344 0.000 1.162 130 F HN 0.526 nan 8.300 nan 0.000 0.495 131 T N -1.464 113.506 114.554 0.693 0.000 2.887 131 T HA 0.398 4.731 4.350 -0.028 0.000 0.292 131 T C 0.400 175.356 174.700 0.428 0.000 1.087 131 T CA -1.037 61.414 62.100 0.585 0.000 1.009 131 T CB 2.047 71.110 68.868 0.325 0.000 1.203 131 T HN 0.528 nan 8.240 nan 0.000 0.518 132 K N -0.262 120.191 120.400 0.089 0.000 2.296 132 K HA 0.216 4.519 4.320 -0.028 0.000 0.200 132 K C 1.160 177.831 176.600 0.119 0.000 1.048 132 K CA 0.588 56.772 56.287 -0.171 0.000 0.966 132 K CB -0.000 32.301 32.500 -0.332 0.000 0.754 132 K HN 0.540 nan 8.250 nan 0.000 0.466 133 V N 0.000 119.998 119.914 0.140 0.000 2.409 133 V HA 0.000 4.103 4.120 -0.028 0.000 0.244 133 V CA 0.000 62.322 62.300 0.037 0.000 1.235 133 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556