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 3ba5_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.172 121.885 118.700 0.021 0.000 2.430 2 N HA 0.473 5.214 4.740 0.000 0.000 0.265 2 N C -0.558 174.880 175.510 -0.121 0.000 1.100 2 N CA 0.154 53.190 53.050 -0.024 0.000 0.961 2 N CB 1.576 40.077 38.487 0.023 0.000 1.075 2 N HN 0.311 nan 8.380 nan 0.000 0.478 3 L N 3.487 124.607 121.223 -0.171 0.000 2.334 3 L HA 0.565 4.905 4.340 0.000 0.000 0.272 3 L C -1.952 174.858 176.870 -0.100 0.000 1.020 3 L CA -1.914 52.809 54.840 -0.194 0.000 0.812 3 L CB 1.590 43.477 42.059 -0.286 0.000 1.264 3 L HN 0.248 nan 8.230 nan 0.000 0.439 4 P HA 0.295 nan 4.420 nan 0.000 0.276 4 P C -2.574 174.687 177.300 -0.065 0.000 1.244 4 P CA -1.126 61.942 63.100 -0.053 0.000 0.801 4 P CB -0.069 31.611 31.700 -0.034 0.000 1.006 5 P HA 0.356 nan 4.420 nan 0.000 0.302 5 P C 0.085 177.333 177.300 -0.087 0.000 1.307 5 P CA 0.227 63.289 63.100 -0.063 0.000 0.754 5 P CB 0.002 31.677 31.700 -0.042 0.000 1.298 6 G N -0.038 108.704 108.800 -0.096 0.000 2.758 6 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 6 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 6 G C -0.740 174.014 174.900 -0.244 0.000 1.389 6 G CA -0.120 44.907 45.100 -0.121 0.000 0.845 6 G HN 1.081 nan 8.290 nan 0.000 0.572 7 N N -2.123 116.408 118.700 -0.282 0.000 3.343 7 N HA 0.703 5.443 4.740 0.000 0.000 0.330 7 N C -0.067 175.166 175.510 -0.461 0.000 1.560 7 N CA -0.818 51.916 53.050 -0.527 0.000 0.752 7 N CB 0.528 38.843 38.487 -0.286 0.000 1.863 7 N HN 0.488 nan 8.380 nan 0.000 0.636 8 Y N -0.923 119.403 120.300 0.043 0.000 2.584 8 Y HA 0.476 5.026 4.550 0.000 0.000 0.254 8 Y C 1.112 177.034 175.900 0.037 0.000 1.177 8 Y CA -0.694 57.434 58.100 0.048 0.000 1.216 8 Y CB 0.006 38.503 38.460 0.062 0.000 1.172 8 Y HN 0.426 nan 8.280 nan 0.000 0.529 9 K N 0.973 121.429 120.400 0.092 0.000 2.103 9 K HA -0.095 4.225 4.320 0.000 0.000 0.207 9 K C 0.401 177.041 176.600 0.067 0.000 1.048 9 K CA 1.321 57.650 56.287 0.070 0.000 0.930 9 K CB 0.107 32.625 32.500 0.030 0.000 0.716 9 K HN 0.232 nan 8.250 nan 0.000 0.444 10 K N 0.136 120.574 120.400 0.064 0.000 2.400 10 K HA 0.329 4.650 4.320 0.000 0.000 0.246 10 K C -2.690 173.947 176.600 0.060 0.000 0.995 10 K CA -2.225 54.091 56.287 0.049 0.000 0.840 10 K CB 1.779 34.296 32.500 0.028 0.000 1.293 10 K HN -0.169 nan 8.250 nan 0.000 0.445 11 P HA 0.101 nan 4.420 nan 0.000 0.274 11 P C -1.211 176.108 177.300 0.031 0.000 1.246 11 P CA -0.135 62.983 63.100 0.030 0.000 0.795 11 P CB 0.757 32.458 31.700 0.002 0.000 1.006 12 K N 0.192 120.612 120.400 0.033 0.000 2.533 12 K HA 0.534 4.854 4.320 0.000 0.000 0.284 12 K C -1.102 175.525 176.600 0.045 0.000 1.025 12 K CA -1.014 55.299 56.287 0.044 0.000 0.900 12 K CB 0.884 33.432 32.500 0.081 0.000 1.519 12 K HN 0.270 nan 8.250 nan 0.000 0.432 13 L N 1.336 122.607 121.223 0.080 0.000 2.322 13 L HA 0.474 4.814 4.340 0.000 0.000 0.279 13 L C -0.316 176.719 176.870 0.275 0.000 1.036 13 L CA -1.133 53.792 54.840 0.142 0.000 0.807 13 L CB 1.136 43.249 42.059 0.091 0.000 1.226 13 L HN 0.366 nan 8.230 nan 0.000 0.433 14 L N 3.469 124.876 121.223 0.307 0.000 2.277 14 L HA 0.310 4.650 4.340 0.000 0.000 0.284 14 L C -0.891 176.319 176.870 0.566 0.000 1.028 14 L CA -0.495 54.561 54.840 0.359 0.000 0.835 14 L CB 0.770 42.875 42.059 0.077 0.000 1.215 14 L HN 0.468 nan 8.230 nan 0.000 0.425 15 Y N 4.052 124.595 120.300 0.406 0.000 2.383 15 Y HA 0.224 4.774 4.550 0.000 0.000 0.344 15 Y C 0.036 175.955 175.900 0.032 0.000 0.986 15 Y CA -0.453 57.738 58.100 0.152 0.000 1.175 15 Y CB 1.081 39.594 38.460 0.088 0.000 1.152 15 Y HN 0.579 nan 8.280 nan 0.000 0.511 16 C N 6.934 125.822 119.300 -0.686 0.000 2.373 16 C HA 0.234 4.694 4.460 0.000 0.000 0.354 16 C C 1.653 176.017 174.990 -1.044 0.000 1.249 16 C CA 0.315 58.746 59.018 -0.977 0.000 1.784 16 C CB -1.213 26.026 27.740 -0.835 0.000 2.408 16 C HN 1.069 nan 8.230 nan 0.000 0.542 17 S N 4.411 119.673 115.700 -0.730 0.000 2.442 17 S HA -0.177 4.293 4.470 0.000 0.000 0.236 17 S C 1.664 176.031 174.600 -0.389 0.000 1.007 17 S CA 1.668 59.607 58.200 -0.435 0.000 0.965 17 S CB -0.473 62.575 63.200 -0.254 0.000 0.773 17 S HN 0.891 nan 8.310 nan 0.000 0.504 18 N N 2.680 121.116 118.700 -0.439 0.000 2.025 18 N HA -0.036 4.705 4.740 0.000 0.000 0.194 18 N C 1.512 176.894 175.510 -0.213 0.000 1.044 18 N CA 2.066 54.938 53.050 -0.297 0.000 0.851 18 N CB -0.918 37.391 38.487 -0.297 0.000 1.036 18 N HN 0.535 nan 8.380 nan 0.000 0.422 19 G N -3.088 105.590 108.800 -0.204 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 0.649 175.314 174.900 -0.392 0.000 1.024 19 G CA 0.280 45.299 45.100 -0.135 0.000 0.840 19 G HN 0.649 nan 8.290 nan 0.000 0.522 20 G N -0.004 108.471 108.800 -0.542 0.000 2.143 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 20 G C 0.109 174.534 174.900 -0.792 0.000 0.981 20 G CA 0.326 45.030 45.100 -0.661 0.000 0.665 20 G HN 0.718 nan 8.290 nan 0.000 0.528 21 H N -0.793 117.939 119.070 -0.563 0.000 2.511 21 H HA 0.611 5.167 4.556 0.000 0.000 0.346 21 H C 0.141 175.213 175.328 -0.425 0.000 1.128 21 H CA -0.221 55.589 56.048 -0.398 0.000 1.342 21 H CB 0.511 30.167 29.762 -0.177 0.000 1.470 21 H HN 0.138 nan 8.280 nan 0.000 0.546 22 F N 1.536 121.596 119.950 0.183 0.000 2.394 22 F HA 0.141 4.668 4.527 0.000 0.000 0.340 22 F C 0.195 176.089 175.800 0.156 0.000 1.105 22 F CA -0.940 57.171 58.000 0.185 0.000 1.124 22 F CB 0.521 39.619 39.000 0.165 0.000 1.145 22 F HN 0.315 nan 8.300 nan 0.000 0.505 23 L N 4.553 125.965 121.223 0.315 0.000 2.499 23 L HA 0.211 4.551 4.340 0.000 0.000 0.273 23 L C 0.004 176.949 176.870 0.125 0.000 1.195 23 L CA 0.424 55.365 54.840 0.168 0.000 0.882 23 L CB 0.063 42.145 42.059 0.038 0.000 1.133 23 L HN 0.722 nan 8.230 nan 0.000 0.483 24 R N 5.245 125.796 120.500 0.084 0.000 2.621 24 R HA 0.643 4.983 4.340 0.000 0.000 0.292 24 R C -1.498 174.818 176.300 0.026 0.000 0.969 24 R CA -0.666 55.481 56.100 0.078 0.000 0.887 24 R CB 1.125 31.491 30.300 0.109 0.000 1.180 24 R HN 0.741 nan 8.270 nan 0.000 0.450 25 I N 6.258 126.841 120.570 0.021 0.000 2.437 25 I HA 0.239 4.409 4.170 0.000 0.000 0.279 25 I C -0.172 175.901 176.117 -0.074 0.000 1.028 25 I CA -0.649 60.637 61.300 -0.024 0.000 1.142 25 I CB 1.450 39.427 38.000 -0.039 0.000 1.266 25 I HN 0.456 nan 8.210 nan 0.000 0.461 26 L N 7.395 128.540 121.223 -0.130 0.000 2.464 26 L HA 0.191 4.531 4.340 0.000 0.000 0.264 26 L C -1.214 175.497 176.870 -0.265 0.000 1.199 26 L CA -1.277 53.381 54.840 -0.303 0.000 0.818 26 L CB 0.417 42.360 42.059 -0.193 0.000 1.102 26 L HN 0.295 nan 8.230 nan 0.000 0.473 27 P HA -0.200 nan 4.420 nan 0.000 0.216 27 P C 1.006 178.257 177.300 -0.081 0.000 1.150 27 P CA 1.424 64.423 63.100 -0.167 0.000 0.843 27 P CB 0.189 31.805 31.700 -0.140 0.000 0.787 28 A N -1.353 121.419 122.820 -0.080 0.000 2.168 28 A HA 0.301 4.622 4.320 0.000 0.000 0.215 28 A C 1.762 179.343 177.584 -0.005 0.000 1.152 28 A CA 1.235 53.252 52.037 -0.033 0.000 0.716 28 A CB -1.255 17.726 19.000 -0.032 0.000 0.794 28 A HN 0.279 nan 8.150 nan 0.000 0.465 29 G N -2.144 106.650 108.800 -0.010 0.000 2.179 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 29 G C 0.345 175.276 174.900 0.052 0.000 0.990 29 G CA 0.259 45.383 45.100 0.041 0.000 0.646 29 G HN 0.583 nan 8.290 nan 0.000 0.517 30 T N 0.763 115.323 114.554 0.009 0.000 2.907 30 T HA 0.526 4.876 4.350 0.000 0.000 0.298 30 T C 0.286 174.987 174.700 0.001 0.000 1.017 30 T CA 0.039 62.146 62.100 0.011 0.000 1.118 30 T CB 2.380 71.241 68.868 -0.011 0.000 0.948 30 T HN 0.483 nan 8.240 nan 0.000 0.531 31 V N 4.485 124.406 119.914 0.012 0.000 2.495 31 V HA 0.626 4.746 4.120 0.000 0.000 0.298 31 V C -0.333 175.755 176.094 -0.010 0.000 1.031 31 V CA -0.666 61.632 62.300 -0.002 0.000 0.871 31 V CB 1.742 33.565 31.823 -0.001 0.000 0.988 31 V HN 1.116 nan 8.190 nan 0.000 0.432 32 D N 3.025 123.419 120.400 -0.010 0.000 3.145 32 D HA 0.549 5.189 4.640 0.000 0.000 0.345 32 D C -0.335 175.960 176.300 -0.008 0.000 1.391 32 D CA -0.141 53.843 54.000 -0.027 0.000 0.930 32 D CB 1.499 42.278 40.800 -0.035 0.000 1.451 32 D HN 0.739 nan 8.370 nan 0.000 0.555 33 G N -1.641 107.130 108.800 -0.048 0.000 2.563 33 G HA2 0.569 4.529 3.960 0.000 0.000 0.302 33 G HA3 0.569 4.529 3.960 0.000 0.000 0.302 33 G C -1.395 173.567 174.900 0.103 0.000 1.301 33 G CA -0.438 44.675 45.100 0.022 0.000 0.965 33 G HN 0.568 nan 8.290 nan 0.000 0.480 34 T N -0.852 113.865 114.554 0.271 0.000 2.916 34 T HA 0.421 4.771 4.350 0.000 0.000 0.305 34 T C 0.587 175.502 174.700 0.357 0.000 1.119 34 T CA -0.682 61.609 62.100 0.319 0.000 1.008 34 T CB 1.590 70.595 68.868 0.230 0.000 1.129 34 T HN 0.400 nan 8.240 nan 0.000 0.480 35 R N 1.335 121.980 120.500 0.243 0.000 2.317 35 R HA 0.122 4.462 4.340 0.000 0.000 0.208 35 R C -0.180 176.309 176.300 0.315 0.000 0.914 35 R CA -0.155 56.048 56.100 0.171 0.000 1.060 35 R CB 0.114 30.400 30.300 -0.024 0.000 1.015 35 R HN 0.507 nan 8.270 nan 0.000 0.498 36 D N 1.435 121.991 120.400 0.261 0.000 2.374 36 D HA 0.033 4.673 4.640 0.000 0.000 0.240 36 D C 0.834 177.201 176.300 0.112 0.000 1.229 36 D CA 0.005 54.106 54.000 0.168 0.000 0.895 36 D CB 0.605 41.470 40.800 0.110 0.000 1.046 36 D HN -0.072 nan 8.370 nan 0.000 0.498 37 R N 1.715 122.244 120.500 0.049 0.000 2.241 37 R HA -0.090 4.250 4.340 0.000 0.000 0.224 37 R C 1.708 177.914 176.300 -0.156 0.000 1.101 37 R CA 1.072 57.053 56.100 -0.199 0.000 0.995 37 R CB -0.023 30.181 30.300 -0.160 0.000 0.870 37 R HN 0.455 nan 8.270 nan 0.000 0.463 38 S N -0.060 115.601 115.700 -0.065 0.000 2.562 38 S HA -0.048 4.422 4.470 0.000 0.000 0.221 38 S C 0.635 175.196 174.600 -0.065 0.000 0.975 38 S CA -0.258 57.906 58.200 -0.061 0.000 0.918 38 S CB 0.047 63.229 63.200 -0.030 0.000 0.772 38 S HN 0.112 nan 8.310 nan 0.000 0.531 39 D N 1.744 122.116 120.400 -0.046 0.000 2.493 39 D HA -0.007 4.633 4.640 0.000 0.000 0.240 39 D C 0.404 176.638 176.300 -0.110 0.000 1.142 39 D CA 0.247 54.227 54.000 -0.034 0.000 0.872 39 D CB 0.736 41.561 40.800 0.043 0.000 1.173 39 D HN 0.229 nan 8.370 nan 0.000 0.467 40 Q N 2.228 121.896 119.800 -0.220 0.000 2.403 40 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 40 Q C 0.295 176.041 176.000 -0.425 0.000 0.932 40 Q CA 0.549 56.150 55.803 -0.336 0.000 0.945 40 Q CB 0.017 28.519 28.738 -0.393 0.000 1.045 40 Q HN 0.587 nan 8.270 nan 0.000 0.511 41 H N -0.577 118.481 119.070 -0.020 0.000 2.487 41 H HA 0.203 4.759 4.556 0.000 0.000 0.290 41 H C 1.441 176.759 175.328 -0.016 0.000 1.081 41 H CA -0.071 55.965 56.048 -0.020 0.000 1.116 41 H CB 0.254 30.010 29.762 -0.009 0.000 1.560 41 H HN 0.189 nan 8.280 nan 0.000 0.548 42 I N -2.621 117.971 120.570 0.037 0.000 4.139 42 I HA 0.214 4.385 4.170 0.000 0.000 0.335 42 I C -0.321 175.789 176.117 -0.012 0.000 1.327 42 I CA -0.364 60.957 61.300 0.035 0.000 1.112 42 I CB 0.377 38.397 38.000 0.034 0.000 1.058 42 I HN -0.125 nan 8.210 nan 0.000 0.396 43 Q N 3.146 122.919 119.800 -0.044 0.000 2.296 43 Q HA 0.572 4.912 4.340 0.000 0.000 0.263 43 Q C -0.932 175.042 176.000 -0.042 0.000 1.026 43 Q CA 0.664 56.437 55.803 -0.050 0.000 0.912 43 Q CB 1.259 29.958 28.738 -0.065 0.000 1.198 43 Q HN 0.443 nan 8.270 nan 0.000 0.407 44 L N 2.024 123.226 121.223 -0.035 0.000 2.362 44 L HA 0.521 4.861 4.340 0.000 0.000 0.271 44 L C -0.391 176.458 176.870 -0.034 0.000 1.002 44 L CA -1.245 53.563 54.840 -0.053 0.000 0.818 44 L CB 1.904 43.919 42.059 -0.073 0.000 1.298 44 L HN 0.424 nan 8.230 nan 0.000 0.420 45 Q N 2.643 122.415 119.800 -0.047 0.000 2.348 45 Q HA 0.552 4.893 4.340 0.000 0.000 0.265 45 Q C -1.439 174.558 176.000 -0.006 0.000 0.998 45 Q CA -0.333 55.464 55.803 -0.010 0.000 0.831 45 Q CB 1.560 30.287 28.738 -0.019 0.000 1.251 45 Q HN 0.445 nan 8.270 nan 0.000 0.456 46 L N 2.358 123.597 121.223 0.027 0.000 2.379 46 L HA 0.736 5.076 4.340 0.000 0.000 0.269 46 L C -0.217 176.564 176.870 -0.148 0.000 1.084 46 L CA 0.130 54.936 54.840 -0.055 0.000 0.802 46 L CB 1.762 43.807 42.059 -0.023 0.000 1.175 46 L HN 0.876 nan 8.230 nan 0.000 0.448 47 S N 0.500 116.044 115.700 -0.261 0.000 2.541 47 S HA 0.906 5.376 4.470 0.000 0.000 0.271 47 S C -0.885 173.535 174.600 -0.300 0.000 1.133 47 S CA -0.750 57.321 58.200 -0.214 0.000 0.876 47 S CB 1.517 64.758 63.200 0.068 0.000 1.105 47 S HN 0.789 nan 8.310 nan 0.000 0.470 48 A N 0.887 123.575 122.820 -0.220 0.000 2.304 48 A HA 0.783 5.103 4.320 0.000 0.000 0.301 48 A C 0.608 178.202 177.584 0.016 0.000 1.132 48 A CA -0.294 51.680 52.037 -0.105 0.000 0.819 48 A CB 0.968 20.018 19.000 0.083 0.000 1.094 48 A HN 0.979 nan 8.150 nan 0.000 0.492 49 E N 0.886 121.067 120.200 -0.032 0.000 2.587 49 E HA 0.289 4.639 4.350 0.000 0.000 0.260 49 E C 0.500 177.117 176.600 0.028 0.000 0.928 49 E CA 0.766 57.168 56.400 0.004 0.000 1.084 49 E CB 0.119 29.747 29.700 -0.119 0.000 2.100 49 E HN 0.572 nan 8.360 nan 0.000 0.551 50 S N -0.182 115.527 115.700 0.015 0.000 2.707 50 S HA 0.412 4.882 4.470 0.000 0.000 0.276 50 S C -0.592 174.066 174.600 0.097 0.000 1.179 50 S CA -0.677 57.556 58.200 0.056 0.000 0.992 50 S CB 1.392 64.619 63.200 0.046 0.000 1.030 50 S HN 0.234 nan 8.310 nan 0.000 0.554 51 V N 1.851 121.854 119.914 0.148 0.000 2.617 51 V HA 0.297 4.417 4.120 0.000 0.000 0.304 51 V C 1.507 177.731 176.094 0.216 0.000 1.040 51 V CA 1.425 63.845 62.300 0.201 0.000 1.149 51 V CB -0.296 31.697 31.823 0.283 0.000 0.914 51 V HN 1.263 nan 8.190 nan 0.000 0.487 52 G N 3.671 112.537 108.800 0.110 0.000 2.184 52 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 52 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 52 G C 0.005 174.946 174.900 0.068 0.000 0.975 52 G CA 0.314 45.429 45.100 0.025 0.000 0.642 52 G HN 0.720 nan 8.290 nan 0.000 0.536 53 E N -0.195 120.038 120.200 0.055 0.000 2.183 53 E HA 0.600 4.950 4.350 0.000 0.000 0.271 53 E C 0.087 176.633 176.600 -0.091 0.000 0.919 53 E CA -0.464 55.924 56.400 -0.020 0.000 0.781 53 E CB 2.703 32.357 29.700 -0.076 0.000 1.140 53 E HN 0.773 nan 8.360 nan 0.000 0.402 54 V N -0.149 119.707 119.914 -0.096 0.000 3.040 54 V HA 0.570 4.690 4.120 0.000 0.000 0.312 54 V C -1.389 174.588 176.094 -0.195 0.000 1.115 54 V CA -0.891 61.309 62.300 -0.168 0.000 0.998 54 V CB 1.154 32.933 31.823 -0.074 0.000 1.042 54 V HN 0.538 nan 8.190 nan 0.000 0.433 55 Y N 1.589 121.896 120.300 0.012 0.000 2.420 55 Y HA 0.768 5.319 4.550 0.000 0.000 0.334 55 Y C 0.162 176.100 175.900 0.062 0.000 1.094 55 Y CA -1.098 57.071 58.100 0.115 0.000 1.126 55 Y CB 1.993 40.541 38.460 0.146 0.000 1.217 55 Y HN 0.572 nan 8.280 nan 0.000 0.462 56 I N 3.260 123.979 120.570 0.248 0.000 2.420 56 I HA 0.324 4.494 4.170 0.000 0.000 0.282 56 I C -0.637 175.467 176.117 -0.021 0.000 1.019 56 I CA -0.701 60.596 61.300 -0.005 0.000 1.130 56 I CB 1.308 39.171 38.000 -0.228 0.000 1.262 56 I HN 0.410 nan 8.210 nan 0.000 0.454 57 K N 4.305 124.632 120.400 -0.120 0.000 2.221 57 K HA 0.415 4.735 4.320 0.000 0.000 0.258 57 K C -0.212 176.246 176.600 -0.236 0.000 0.944 57 K CA -0.436 55.646 56.287 -0.343 0.000 0.823 57 K CB 1.941 34.114 32.500 -0.545 0.000 1.113 57 K HN 0.524 nan 8.250 nan 0.000 0.431 58 S N 2.088 117.648 115.700 -0.234 0.000 2.488 58 S HA -0.006 4.464 4.470 0.000 0.000 0.278 58 S C 1.228 175.751 174.600 -0.128 0.000 1.259 58 S CA -0.058 58.066 58.200 -0.128 0.000 1.061 58 S CB 0.580 63.734 63.200 -0.077 0.000 0.910 58 S HN 0.734 nan 8.310 nan 0.000 0.491 59 T N 2.107 116.608 114.554 -0.087 0.000 2.951 59 T HA -0.030 4.320 4.350 0.000 0.000 0.268 59 T C 1.430 176.094 174.700 -0.060 0.000 1.073 59 T CA 1.051 63.105 62.100 -0.077 0.000 1.134 59 T CB -0.280 68.552 68.868 -0.059 0.000 0.884 59 T HN 0.632 nan 8.240 nan 0.000 0.479 60 E N 2.011 122.186 120.200 -0.041 0.000 2.051 60 E HA -0.062 4.289 4.350 0.000 0.000 0.189 60 E C 2.321 178.928 176.600 0.011 0.000 0.979 60 E CA 1.850 58.237 56.400 -0.020 0.000 0.803 60 E CB -0.437 29.247 29.700 -0.028 0.000 0.761 60 E HN 0.736 nan 8.360 nan 0.000 0.451 61 T N -4.464 110.102 114.554 0.022 0.000 2.990 61 T HA 0.324 4.674 4.350 0.000 0.000 0.250 61 T C 1.558 176.231 174.700 -0.044 0.000 1.041 61 T CA 0.602 62.707 62.100 0.008 0.000 1.010 61 T CB 0.450 69.332 68.868 0.023 0.000 1.003 61 T HN 0.307 nan 8.240 nan 0.000 0.499 62 G N 1.308 110.047 108.800 -0.103 0.000 2.179 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 62 G C -0.057 174.685 174.900 -0.262 0.000 0.977 62 G CA 0.218 45.214 45.100 -0.174 0.000 0.641 62 G HN 0.701 nan 8.290 nan 0.000 0.533 63 Q N -0.730 118.962 119.800 -0.180 0.000 2.368 63 Q HA 0.560 4.901 4.340 0.000 0.000 0.237 63 Q C -0.508 175.320 176.000 -0.286 0.000 0.987 63 Q CA -0.174 55.554 55.803 -0.125 0.000 0.896 63 Q CB 0.646 29.360 28.738 -0.040 0.000 1.241 63 Q HN 0.425 nan 8.270 nan 0.000 0.485 64 Y N 0.414 120.683 120.300 -0.052 0.000 2.387 64 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 64 Y C -0.120 175.734 175.900 -0.076 0.000 1.067 64 Y CA -0.988 57.086 58.100 -0.044 0.000 1.114 64 Y CB 0.904 39.349 38.460 -0.025 0.000 1.208 64 Y HN 0.492 nan 8.280 nan 0.000 0.458 65 L N 3.054 124.329 121.223 0.087 0.000 2.453 65 L HA 0.578 4.918 4.340 0.000 0.000 0.272 65 L C -0.269 176.681 176.870 0.133 0.000 1.182 65 L CA 0.311 55.154 54.840 0.005 0.000 0.858 65 L CB -0.113 41.874 42.059 -0.120 0.000 1.120 65 L HN 0.734 nan 8.230 nan 0.000 0.474 66 A N 6.268 129.049 122.820 -0.065 0.000 2.572 66 A HA 0.717 5.037 4.320 0.000 0.000 0.295 66 A C -1.177 176.433 177.584 0.044 0.000 1.072 66 A CA -0.670 51.292 52.037 -0.125 0.000 0.691 66 A CB 1.400 19.892 19.000 -0.847 0.000 1.291 66 A HN 0.779 nan 8.150 nan 0.000 0.404 67 M N 2.408 122.151 119.600 0.238 0.000 2.253 67 M HA 0.437 4.917 4.480 0.000 0.000 0.314 67 M C -1.021 175.522 176.300 0.405 0.000 1.019 67 M CA -0.587 54.918 55.300 0.342 0.000 0.932 67 M CB 1.261 34.093 32.600 0.386 0.000 1.606 67 M HN 0.952 nan 8.290 nan 0.000 0.430 68 D N 2.075 122.723 120.400 0.413 0.000 2.478 68 D HA 0.200 4.840 4.640 0.000 0.000 0.274 68 D C 0.994 177.446 176.300 0.253 0.000 1.234 68 D CA 0.020 54.219 54.000 0.332 0.000 1.069 68 D CB 0.149 41.030 40.800 0.136 0.000 1.113 68 D HN 0.673 nan 8.370 nan 0.000 0.571 69 T N -4.239 110.445 114.554 0.216 0.000 3.072 69 T HA -0.056 4.294 4.350 0.000 0.000 0.266 69 T C 0.697 175.503 174.700 0.176 0.000 1.127 69 T CA 0.561 62.788 62.100 0.213 0.000 1.107 69 T CB -0.245 68.746 68.868 0.205 0.000 0.910 69 T HN 0.313 nan 8.240 nan 0.000 0.513 70 D N 1.004 121.438 120.400 0.056 0.000 2.349 70 D HA 0.226 4.866 4.640 0.000 0.000 0.214 70 D C 1.600 177.689 176.300 -0.352 0.000 1.063 70 D CA 0.702 54.675 54.000 -0.045 0.000 0.847 70 D CB 0.260 41.033 40.800 -0.046 0.000 0.933 70 D HN 0.613 nan 8.370 nan 0.000 0.513 71 G N 0.907 109.438 108.800 -0.447 0.000 2.141 71 G HA2 -0.219 3.742 3.960 0.000 0.000 0.242 71 G HA3 -0.219 3.742 3.960 0.000 0.000 0.242 71 G C 0.154 174.850 174.900 -0.340 0.000 0.982 71 G CA -0.280 44.327 45.100 -0.821 0.000 0.662 71 G HN 0.203 nan 8.290 nan 0.000 0.527 72 L N 0.802 121.951 121.223 -0.124 0.000 2.307 72 L HA 0.559 4.899 4.340 0.000 0.000 0.282 72 L C 1.200 178.153 176.870 0.138 0.000 1.051 72 L CA -0.623 54.206 54.840 -0.019 0.000 0.804 72 L CB 1.204 43.253 42.059 -0.017 0.000 1.197 72 L HN 0.074 nan 8.230 nan 0.000 0.431 73 L N 4.104 125.399 121.223 0.120 0.000 2.436 73 L HA 0.317 4.657 4.340 0.000 0.000 0.265 73 L C -0.479 176.545 176.870 0.256 0.000 1.168 73 L CA -0.274 54.664 54.840 0.162 0.000 0.815 73 L CB 0.582 42.675 42.059 0.057 0.000 1.109 73 L HN 0.576 nan 8.230 nan 0.000 0.462 74 Y N -0.371 119.962 120.300 0.056 0.000 2.677 74 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 74 Y C -0.360 175.574 175.900 0.056 0.000 1.196 74 Y CA -1.500 56.624 58.100 0.040 0.000 1.059 74 Y CB 0.990 39.473 38.460 0.038 0.000 1.315 74 Y HN 0.476 nan 8.280 nan 0.000 0.455 75 G N 1.107 109.953 108.800 0.077 0.000 2.325 75 G HA2 0.444 4.404 3.960 0.000 0.000 0.298 75 G HA3 0.444 4.404 3.960 0.000 0.000 0.298 75 G C -0.986 173.935 174.900 0.035 0.000 1.134 75 G CA -0.471 44.616 45.100 -0.022 0.000 0.876 75 G HN 0.704 nan 8.290 nan 0.000 0.452 76 S N 1.084 116.746 115.700 -0.064 0.000 2.541 76 S HA 0.218 4.689 4.470 0.000 0.000 0.283 76 S C 1.201 175.892 174.600 0.152 0.000 1.196 76 S CA -0.675 57.572 58.200 0.078 0.000 1.062 76 S CB 1.316 64.515 63.200 -0.002 0.000 1.009 76 S HN 0.549 nan 8.310 nan 0.000 0.502 77 Q N 1.634 121.526 119.800 0.152 0.000 2.297 77 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 77 Q C 0.868 176.960 176.000 0.153 0.000 0.962 77 Q CA 0.848 56.728 55.803 0.128 0.000 0.879 77 Q CB -0.295 28.498 28.738 0.092 0.000 0.947 77 Q HN 0.871 nan 8.270 nan 0.000 0.462 78 T N -1.806 112.816 114.554 0.113 0.000 2.907 78 T HA 0.479 4.829 4.350 0.000 0.000 0.292 78 T C -2.820 171.744 174.700 -0.227 0.000 1.043 78 T CA -2.185 59.908 62.100 -0.011 0.000 1.003 78 T CB 2.900 71.744 68.868 -0.039 0.000 1.084 78 T HN -0.170 nan 8.240 nan 0.000 0.483 79 P HA 0.258 nan 4.420 nan 0.000 0.226 79 P C -0.979 176.061 177.300 -0.433 0.000 1.832 79 P CA -0.357 62.112 63.100 -1.052 0.000 1.092 79 P CB -0.396 30.110 31.700 -1.991 0.000 1.873 80 N N 0.758 119.364 118.700 -0.157 0.000 2.681 80 N HA 0.084 4.824 4.740 0.000 0.000 0.311 80 N C 1.241 176.765 175.510 0.024 0.000 1.303 80 N CA -0.795 52.230 53.050 -0.041 0.000 0.926 80 N CB 0.067 38.540 38.487 -0.023 0.000 1.136 80 N HN 0.127 nan 8.380 nan 0.000 0.592 81 E N -1.017 119.179 120.200 -0.007 0.000 2.265 81 E HA -0.206 4.144 4.350 0.000 0.000 0.196 81 E C 0.586 177.132 176.600 -0.091 0.000 0.996 81 E CA 1.197 57.568 56.400 -0.049 0.000 0.832 81 E CB -0.413 29.250 29.700 -0.060 0.000 0.756 81 E HN 0.655 nan 8.360 nan 0.000 0.491 82 E N -0.127 120.051 120.200 -0.036 0.000 2.482 82 E HA -0.019 4.331 4.350 0.000 0.000 0.196 82 E C 1.001 177.521 176.600 -0.134 0.000 1.047 82 E CA 0.443 56.824 56.400 -0.033 0.000 0.869 82 E CB 0.184 29.959 29.700 0.126 0.000 0.836 82 E HN 0.388 nan 8.360 nan 0.000 0.520 83 C N 0.706 119.949 119.300 -0.095 0.000 2.906 83 C HA 0.290 4.750 4.460 0.000 0.000 0.274 83 C C 0.875 175.789 174.990 -0.126 0.000 1.257 83 C CA -0.533 58.489 59.018 0.006 0.000 1.695 83 C CB -0.653 27.200 27.740 0.188 0.000 1.958 83 C HN 0.237 nan 8.230 nan 0.000 0.619 84 L N 1.283 122.247 121.223 -0.432 0.000 2.289 84 L HA 0.517 4.857 4.340 0.000 0.000 0.285 84 L C -0.789 175.677 176.870 -0.673 0.000 1.049 84 L CA 0.051 54.578 54.840 -0.522 0.000 0.804 84 L CB 0.845 42.640 42.059 -0.440 0.000 1.195 84 L HN 0.152 nan 8.230 nan 0.000 0.428 85 F N 3.013 122.894 119.950 -0.114 0.000 2.563 85 F HA 0.460 4.987 4.527 0.000 0.000 0.316 85 F C -0.153 175.657 175.800 0.016 0.000 1.076 85 F CA -0.724 57.279 58.000 0.003 0.000 0.921 85 F CB 1.697 40.764 39.000 0.111 0.000 1.209 85 F HN 0.133 nan 8.300 nan 0.000 0.462 86 L N 2.309 123.646 121.223 0.190 0.000 2.283 86 L HA 0.307 4.647 4.340 0.000 0.000 0.287 86 L C 0.013 176.934 176.870 0.086 0.000 1.073 86 L CA -0.212 54.691 54.840 0.105 0.000 0.822 86 L CB 0.785 42.882 42.059 0.063 0.000 1.186 86 L HN 0.651 nan 8.230 nan 0.000 0.436 87 E N 5.228 125.453 120.200 0.042 0.000 2.167 87 E HA 0.315 4.666 4.350 0.000 0.000 0.284 87 E C -0.835 175.681 176.600 -0.139 0.000 1.016 87 E CA -0.702 55.611 56.400 -0.145 0.000 0.817 87 E CB 0.740 30.461 29.700 0.036 0.000 1.080 87 E HN 0.432 nan 8.360 nan 0.000 0.397 88 R N 3.314 123.710 120.500 -0.172 0.000 2.795 88 R HA 0.357 4.697 4.340 0.000 0.000 0.275 88 R C -0.732 175.548 176.300 -0.034 0.000 0.981 88 R CA -1.148 54.910 56.100 -0.069 0.000 0.917 88 R CB 1.214 31.540 30.300 0.044 0.000 1.202 88 R HN 0.552 nan 8.270 nan 0.000 0.469 89 L N 1.341 122.558 121.223 -0.011 0.000 2.439 89 L HA 0.268 4.608 4.340 0.000 0.000 0.269 89 L C -0.229 176.700 176.870 0.099 0.000 1.179 89 L CA 0.498 55.357 54.840 0.030 0.000 0.828 89 L CB 0.482 42.549 42.059 0.013 0.000 1.106 89 L HN 0.596 nan 8.230 nan 0.000 0.467 90 E N 2.126 122.414 120.200 0.147 0.000 2.331 90 E HA 0.309 4.659 4.350 0.000 0.000 0.275 90 E C -0.806 175.933 176.600 0.233 0.000 0.895 90 E CA -0.281 56.238 56.400 0.199 0.000 0.753 90 E CB 1.149 30.988 29.700 0.231 0.000 1.216 90 E HN 0.602 nan 8.360 nan 0.000 0.434 91 E N 2.630 122.943 120.200 0.188 0.000 2.539 91 E HA -0.338 4.012 4.350 0.000 0.000 0.253 91 E C -0.663 176.023 176.600 0.143 0.000 1.145 91 E CA 0.806 57.314 56.400 0.180 0.000 0.738 91 E CB -1.610 28.252 29.700 0.269 0.000 1.308 91 E HN 0.794 nan 8.360 nan 0.000 0.409 92 N N -2.018 116.748 118.700 0.110 0.000 2.714 92 N HA -0.278 4.462 4.740 0.000 0.000 0.250 92 N C 0.281 175.854 175.510 0.104 0.000 1.117 92 N CA 1.590 54.686 53.050 0.077 0.000 0.719 92 N CB -0.784 37.730 38.487 0.045 0.000 1.081 92 N HN 0.647 nan 8.380 nan 0.000 0.557 93 H N -2.883 116.152 119.070 -0.059 0.000 1.791 93 H HA 0.214 4.770 4.556 0.000 0.000 0.134 93 H C -0.407 174.799 175.328 -0.204 0.000 1.063 93 H CA 0.213 56.142 56.048 -0.199 0.000 0.847 93 H CB 0.142 29.659 29.762 -0.409 0.000 0.609 93 H HN 0.136 nan 8.280 nan 0.000 0.298 94 Y N 1.136 121.439 120.300 0.005 0.000 2.289 94 Y HA 0.385 4.935 4.550 0.000 0.000 0.332 94 Y C 0.321 176.218 175.900 -0.004 0.000 1.324 94 Y CA -0.345 57.730 58.100 -0.042 0.000 1.478 94 Y CB 0.382 38.869 38.460 0.046 0.000 1.378 94 Y HN 0.205 nan 8.280 nan 0.000 0.558 95 N N -0.338 118.506 118.700 0.240 0.000 2.405 95 N HA 0.470 5.211 4.740 0.000 0.000 0.299 95 N C -0.998 174.555 175.510 0.071 0.000 1.075 95 N CA -0.629 52.464 53.050 0.071 0.000 0.884 95 N CB 1.583 40.120 38.487 0.083 0.000 1.194 95 N HN 0.638 nan 8.380 nan 0.000 0.491 96 T N -1.596 112.882 114.554 -0.127 0.000 2.916 96 T HA 0.610 4.960 4.350 0.000 0.000 0.292 96 T C -1.246 173.245 174.700 -0.348 0.000 1.055 96 T CA -0.611 61.506 62.100 0.027 0.000 1.009 96 T CB 0.969 69.985 68.868 0.247 0.000 1.118 96 T HN 0.265 nan 8.240 nan 0.000 0.497 97 Y N 0.568 121.005 120.300 0.228 0.000 2.363 97 Y HA 0.566 5.116 4.550 0.000 0.000 0.325 97 Y C -0.194 175.828 175.900 0.204 0.000 0.984 97 Y CA -1.132 57.040 58.100 0.120 0.000 1.248 97 Y CB 1.162 39.508 38.460 -0.190 0.000 1.116 97 Y HN 0.592 nan 8.280 nan 0.000 0.470 98 I N 2.092 122.787 120.570 0.209 0.000 2.392 98 I HA 0.210 4.380 4.170 0.000 0.000 0.295 98 I C 0.446 176.682 176.117 0.197 0.000 0.985 98 I CA -0.753 60.533 61.300 -0.024 0.000 1.221 98 I CB 1.575 39.400 38.000 -0.290 0.000 1.366 98 I HN 0.517 nan 8.210 nan 0.000 0.467 99 S N 5.838 121.657 115.700 0.199 0.000 2.555 99 S HA -0.051 4.419 4.470 0.000 0.000 0.293 99 S C 1.237 175.760 174.600 -0.128 0.000 1.248 99 S CA 0.015 58.215 58.200 -0.000 0.000 1.096 99 S CB 0.273 63.611 63.200 0.230 0.000 0.881 99 S HN 0.752 nan 8.310 nan 0.000 0.498 100 K N 4.685 124.926 120.400 -0.264 0.000 2.026 100 K HA -0.138 4.182 4.320 0.000 0.000 0.208 100 K C 2.117 178.583 176.600 -0.223 0.000 1.048 100 K CA 1.577 57.745 56.287 -0.198 0.000 0.929 100 K CB -0.249 32.124 32.500 -0.212 0.000 0.713 100 K HN 0.729 nan 8.250 nan 0.000 0.439 101 K N -0.334 119.889 120.400 -0.295 0.000 2.103 101 K HA -0.167 4.153 4.320 0.000 0.000 0.207 101 K C 0.690 176.925 176.600 -0.609 0.000 1.048 101 K CA 1.423 57.453 56.287 -0.428 0.000 0.930 101 K CB 0.011 32.219 32.500 -0.487 0.000 0.716 101 K HN 0.356 nan 8.250 nan 0.000 0.444 102 H N -0.989 117.989 119.070 -0.154 0.000 2.472 102 H HA 0.245 4.801 4.556 0.000 0.000 0.287 102 H C 0.929 176.094 175.328 -0.271 0.000 1.112 102 H CA 0.351 56.228 56.048 -0.285 0.000 1.021 102 H CB 0.823 30.390 29.762 -0.325 0.000 1.635 102 H HN 0.268 nan 8.280 nan 0.000 0.559 103 A N 1.401 124.130 122.820 -0.153 0.000 1.978 103 A HA -0.181 4.139 4.320 0.000 0.000 0.220 103 A C 2.299 179.807 177.584 -0.126 0.000 1.170 103 A CA 1.580 53.541 52.037 -0.128 0.000 0.636 103 A CB -0.047 18.894 19.000 -0.098 0.000 0.810 103 A HN 0.456 nan 8.150 nan 0.000 0.448 104 E N 0.714 120.830 120.200 -0.141 0.000 2.338 104 E HA -0.159 4.191 4.350 0.000 0.000 0.197 104 E C 1.145 177.661 176.600 -0.139 0.000 1.007 104 E CA 1.279 57.612 56.400 -0.112 0.000 0.849 104 E CB -0.292 29.342 29.700 -0.109 0.000 0.774 104 E HN 0.652 nan 8.360 nan 0.000 0.506 105 K N 0.329 120.569 120.400 -0.266 0.000 2.404 105 K HA 0.076 4.397 4.320 0.000 0.000 0.194 105 K C -0.208 176.315 176.600 -0.127 0.000 1.023 105 K CA 0.130 56.196 56.287 -0.368 0.000 1.094 105 K CB 0.072 31.912 32.500 -1.100 0.000 0.841 105 K HN -0.034 nan 8.250 nan 0.000 0.523 106 N N 0.598 119.248 118.700 -0.084 0.000 2.714 106 N HA -0.163 4.577 4.740 0.000 0.000 0.253 106 N C -1.642 173.922 175.510 0.090 0.000 1.024 106 N CA 0.741 53.751 53.050 -0.068 0.000 0.726 106 N CB -1.084 37.499 38.487 0.161 0.000 0.908 106 N HN 0.246 nan 8.380 nan 0.000 0.542 107 W N 0.663 121.845 121.300 -0.197 0.000 2.331 107 W HA 0.486 5.146 4.660 0.000 0.000 0.306 107 W C 0.302 176.724 176.519 -0.161 0.000 1.162 107 W CA -0.604 56.708 57.345 -0.054 0.000 1.232 107 W CB -0.262 29.209 29.460 0.019 0.000 1.235 107 W HN -0.017 nan 8.180 nan 0.000 0.479 108 F N 1.330 121.406 119.950 0.210 0.000 2.483 108 F HA 0.480 5.007 4.527 0.000 0.000 0.329 108 F C 0.397 176.277 175.800 0.134 0.000 1.064 108 F CA -1.454 56.640 58.000 0.157 0.000 0.986 108 F CB 0.532 39.568 39.000 0.060 0.000 1.218 108 F HN -0.265 nan 8.300 nan 0.000 0.484 109 V N 1.665 121.780 119.914 0.335 0.000 2.555 109 V HA 0.613 4.734 4.120 0.000 0.000 0.286 109 V C 0.406 176.681 176.094 0.302 0.000 1.044 109 V CA 0.087 62.472 62.300 0.142 0.000 1.026 109 V CB 0.451 32.166 31.823 -0.180 0.000 0.981 109 V HN 0.912 nan 8.190 nan 0.000 0.480 110 G N 4.333 113.271 108.800 0.230 0.000 2.698 110 G HA2 0.666 4.626 3.960 0.000 0.000 0.293 110 G HA3 0.666 4.626 3.960 0.000 0.000 0.293 110 G C -1.782 173.187 174.900 0.115 0.000 1.437 110 G CA -0.728 44.509 45.100 0.228 0.000 0.852 110 G HN 0.568 nan 8.290 nan 0.000 0.499 111 L N 0.908 122.137 121.223 0.010 0.000 2.365 111 L HA 0.500 4.840 4.340 0.000 0.000 0.273 111 L C 0.323 177.106 176.870 -0.145 0.000 1.000 111 L CA -0.973 53.824 54.840 -0.072 0.000 0.819 111 L CB 2.418 44.431 42.059 -0.077 0.000 1.284 111 L HN 0.440 nan 8.230 nan 0.000 0.418 112 K N 1.475 121.789 120.400 -0.143 0.000 2.118 112 K HA 0.234 4.554 4.320 0.000 0.000 0.240 112 K C 0.505 177.027 176.600 -0.130 0.000 1.035 112 K CA -0.575 55.633 56.287 -0.132 0.000 0.899 112 K CB 0.945 33.378 32.500 -0.111 0.000 1.085 112 K HN 0.383 nan 8.250 nan 0.000 0.498 113 K N 0.896 121.249 120.400 -0.079 0.000 2.211 113 K HA -0.146 4.174 4.320 0.000 0.000 0.203 113 K C 1.302 177.934 176.600 0.054 0.000 1.050 113 K CA 1.570 57.853 56.287 -0.007 0.000 0.945 113 K CB -0.176 32.312 32.500 -0.021 0.000 0.732 113 K HN 0.501 nan 8.250 nan 0.000 0.451 114 N N -0.493 118.176 118.700 -0.052 0.000 2.461 114 N HA 0.017 4.757 4.740 0.000 0.000 0.188 114 N C 0.934 176.300 175.510 -0.240 0.000 1.134 114 N CA 0.845 53.859 53.050 -0.059 0.000 0.878 114 N CB 0.481 38.935 38.487 -0.055 0.000 0.972 114 N HN 0.188 nan 8.380 nan 0.000 0.456 115 G N -0.736 107.695 108.800 -0.615 0.000 2.199 115 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 115 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 115 G C 0.131 174.785 174.900 -0.411 0.000 0.982 115 G CA 0.428 44.919 45.100 -1.015 0.000 0.632 115 G HN 0.895 nan 8.290 nan 0.000 0.529 116 S N -0.152 115.401 115.700 -0.245 0.000 2.601 116 S HA 0.587 5.057 4.470 0.000 0.000 0.271 116 S C 1.038 175.567 174.600 -0.119 0.000 1.305 116 S CA -0.081 58.035 58.200 -0.141 0.000 1.022 116 S CB 1.403 64.544 63.200 -0.098 0.000 0.940 116 S HN 1.723 nan 8.310 nan 0.000 0.525 117 C N 2.001 121.255 119.300 -0.076 0.000 2.605 117 C HA 0.568 5.029 4.460 0.000 0.000 0.404 117 C C 0.372 175.330 174.990 -0.054 0.000 1.284 117 C CA -1.093 57.895 59.018 -0.050 0.000 2.199 117 C CB -0.682 27.043 27.740 -0.024 0.000 2.647 117 C HN 0.908 nan 8.230 nan 0.000 0.604 118 K N 1.527 121.901 120.400 -0.045 0.000 2.154 118 K HA 0.356 4.677 4.320 0.000 0.000 0.264 118 K C 0.202 176.758 176.600 -0.075 0.000 1.008 118 K CA -0.189 56.062 56.287 -0.060 0.000 0.937 118 K CB 0.674 33.139 32.500 -0.058 0.000 1.002 118 K HN 0.705 nan 8.250 nan 0.000 0.469 119 R N 0.165 120.597 120.500 -0.114 0.000 2.404 119 R HA 0.090 4.431 4.340 0.000 0.000 0.291 119 R C 1.438 177.568 176.300 -0.283 0.000 1.025 119 R CA -0.199 55.785 56.100 -0.194 0.000 0.991 119 R CB 1.079 31.261 30.300 -0.197 0.000 1.053 119 R HN 0.915 nan 8.270 nan 0.000 0.479 120 G N 3.458 111.959 108.800 -0.499 0.000 2.513 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 120 G C -1.025 173.422 174.900 -0.755 0.000 1.160 120 G CA 0.693 45.345 45.100 -0.746 0.000 0.767 120 G HN 0.480 nan 8.290 nan 0.000 0.571 121 P HA -0.031 nan 4.420 nan 0.000 0.221 121 P C 1.553 178.858 177.300 0.008 0.000 1.145 121 P CA 0.766 63.772 63.100 -0.157 0.000 0.795 121 P CB 0.173 31.817 31.700 -0.093 0.000 0.775 122 R N -0.906 119.559 120.500 -0.057 0.000 2.359 122 R HA 0.179 4.519 4.340 0.000 0.000 0.231 122 R C 0.790 177.105 176.300 0.025 0.000 0.913 122 R CA 0.370 56.479 56.100 0.014 0.000 1.075 122 R CB -1.097 29.184 30.300 -0.031 0.000 1.087 122 R HN 0.275 nan 8.270 nan 0.000 0.515 123 T N -0.725 113.860 114.554 0.053 0.000 2.945 123 T HA 0.624 4.974 4.350 0.000 0.000 0.286 123 T C -0.335 174.465 174.700 0.167 0.000 1.025 123 T CA -0.645 61.467 62.100 0.020 0.000 1.039 123 T CB 1.755 70.718 68.868 0.157 0.000 1.068 123 T HN 0.488 nan 8.240 nan 0.000 0.497 124 H N -1.887 117.181 119.070 -0.003 0.000 3.024 124 H HA 0.430 4.986 4.556 0.000 0.000 0.324 124 H C -1.833 173.365 175.328 -0.217 0.000 1.347 124 H CA -1.238 54.845 56.048 0.059 0.000 1.182 124 H CB -0.382 29.460 29.762 0.133 0.000 1.889 124 H HN 0.558 nan 8.280 nan 0.000 0.528 125 Y N 1.007 121.381 120.300 0.123 0.000 2.805 125 Y HA 0.266 4.816 4.550 0.000 0.000 0.337 125 Y C 1.975 177.919 175.900 0.073 0.000 1.252 125 Y CA 2.600 60.691 58.100 -0.015 0.000 1.515 125 Y CB 0.386 38.948 38.460 0.170 0.000 1.305 125 Y HN 1.187 nan 8.280 nan 0.000 0.600 126 G N 1.281 110.166 108.800 0.142 0.000 2.232 126 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 126 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 126 G C 0.128 175.004 174.900 -0.042 0.000 0.996 126 G CA -0.212 44.944 45.100 0.092 0.000 0.626 126 G HN 0.545 nan 8.290 nan 0.000 0.509 127 Q N 0.212 119.882 119.800 -0.217 0.000 2.354 127 Q HA 0.469 4.809 4.340 0.000 0.000 0.244 127 Q C 0.932 176.766 176.000 -0.276 0.000 0.969 127 Q CA -0.415 55.210 55.803 -0.296 0.000 0.885 127 Q CB 0.812 29.260 28.738 -0.483 0.000 1.241 127 Q HN 0.070 nan 8.270 nan 0.000 0.461 128 K N 0.805 121.054 120.400 -0.253 0.000 2.305 128 K HA 0.019 4.340 4.320 0.000 0.000 0.199 128 K C 1.622 178.008 176.600 -0.357 0.000 1.047 128 K CA 0.719 56.828 56.287 -0.296 0.000 0.976 128 K CB -0.039 32.321 32.500 -0.233 0.000 0.765 128 K HN 0.653 nan 8.250 nan 0.000 0.474 129 A N 1.955 124.590 122.820 -0.309 0.000 2.070 129 A HA -0.103 4.217 4.320 0.000 0.000 0.220 129 A C 1.989 179.383 177.584 -0.316 0.000 1.159 129 A CA 1.112 52.969 52.037 -0.299 0.000 0.656 129 A CB -0.689 18.181 19.000 -0.217 0.000 0.800 129 A HN 0.437 nan 8.150 nan 0.000 0.453 130 I N -3.349 117.038 120.570 -0.304 0.000 3.793 130 I HA 0.293 4.463 4.170 0.000 0.000 0.315 130 I C -0.191 175.863 176.117 -0.104 0.000 1.275 130 I CA -0.145 61.070 61.300 -0.142 0.000 1.214 130 I CB -0.082 37.687 38.000 -0.386 0.000 1.018 130 I HN -0.019 nan 8.210 nan 0.000 0.439 131 L N 2.213 123.189 121.223 -0.412 0.000 2.281 131 L HA 0.449 4.789 4.340 0.000 0.000 0.285 131 L C -0.945 175.596 176.870 -0.550 0.000 1.074 131 L CA -0.160 54.420 54.840 -0.434 0.000 0.817 131 L CB 0.568 42.111 42.059 -0.861 0.000 1.168 131 L HN 0.021 nan 8.230 nan 0.000 0.434 132 F N 3.512 123.497 119.950 0.057 0.000 2.579 132 F HA 0.605 5.132 4.527 0.000 0.000 0.324 132 F C -0.372 175.613 175.800 0.308 0.000 1.058 132 F CA -0.833 57.272 58.000 0.175 0.000 0.944 132 F CB 1.930 41.076 39.000 0.243 0.000 1.245 132 F HN 0.142 nan 8.300 nan 0.000 0.477 133 L N 4.572 126.101 121.223 0.510 0.000 2.376 133 L HA 0.570 4.910 4.340 0.000 0.000 0.275 133 L C -2.555 174.521 176.870 0.342 0.000 0.987 133 L CA -2.434 52.623 54.840 0.362 0.000 0.828 133 L CB 2.041 44.306 42.059 0.342 0.000 1.249 133 L HN 0.207 nan 8.230 nan 0.000 0.409 134 P HA 0.227 nan 4.420 nan 0.000 0.281 134 P C -1.125 176.272 177.300 0.161 0.000 1.286 134 P CA -0.072 63.157 63.100 0.216 0.000 0.772 134 P CB 0.630 32.437 31.700 0.179 0.000 0.862 135 L N 6.186 127.517 121.223 0.180 0.000 2.334 135 L HA 0.527 4.867 4.340 0.000 0.000 0.273 135 L C -1.919 174.994 176.870 0.072 0.000 1.013 135 L CA -2.879 52.032 54.840 0.119 0.000 0.816 135 L CB 2.026 44.178 42.059 0.155 0.000 1.278 135 L HN 0.173 nan 8.230 nan 0.000 0.431 136 P HA 0.057 nan 4.420 nan 0.000 0.270 136 P C -0.374 176.919 177.300 -0.011 0.000 1.223 136 P CA -0.197 62.911 63.100 0.014 0.000 0.785 136 P CB 0.971 32.674 31.700 0.005 0.000 0.923 137 V N 0.000 119.900 119.914 -0.023 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 137 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556