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 3f8x_1_A DATA FIRST_RESID 16 DATA SEQUENCE SPNAAVQSGL QEWHRIIAEA DWERLPDLLA EDVVFSNPST FDPYHGKGPL DATA SEQUENCE XVILPAVFSV LENFQYARHF SSKSGYVLEF NANXGDELLT GVDLIEFNDA DATA SEQUENCE GKITDLVVXX RPASVVIDLS VEVGKRIAAA Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.585 174.600 -0.024 0.000 1.055 16 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 16 S CB 0.000 63.208 63.200 0.014 0.000 0.593 17 P HA 0.323 nan 4.420 nan 0.000 0.269 17 P C 0.063 177.353 177.300 -0.017 0.000 1.215 17 P CA -0.360 62.706 63.100 -0.057 0.000 0.780 17 P CB 0.384 32.019 31.700 -0.108 0.000 0.898 18 N N 0.455 119.143 118.700 -0.021 0.000 2.294 18 N HA 0.141 4.881 4.740 -0.000 0.000 0.248 18 N C 1.024 176.524 175.510 -0.018 0.000 1.300 18 N CA 0.106 53.148 53.050 -0.012 0.000 0.925 18 N CB -0.458 38.024 38.487 -0.008 0.000 1.188 18 N HN 0.307 nan 8.380 nan 0.000 0.512 19 A N -0.384 122.429 122.820 -0.013 0.000 1.902 19 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 19 A C 2.208 179.774 177.584 -0.030 0.000 1.181 19 A CA 2.278 54.305 52.037 -0.017 0.000 0.623 19 A CB -1.609 17.386 19.000 -0.009 0.000 0.818 19 A HN 0.886 nan 8.150 nan 0.000 0.443 20 A N -0.653 122.152 122.820 -0.025 0.000 1.933 20 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 20 A C 2.227 179.761 177.584 -0.083 0.000 1.175 20 A CA 1.765 53.786 52.037 -0.027 0.000 0.628 20 A CB -0.847 18.154 19.000 0.002 0.000 0.814 20 A HN 0.384 nan 8.150 nan 0.000 0.444 21 V N -0.064 119.779 119.914 -0.118 0.000 2.307 21 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 21 V C 2.616 178.495 176.094 -0.359 0.000 1.045 21 V CA 2.181 64.296 62.300 -0.310 0.000 1.024 21 V CB -0.979 30.729 31.823 -0.191 0.000 0.651 21 V HN 0.635 nan 8.190 nan 0.000 0.449 22 Q N -0.297 119.421 119.800 -0.137 0.000 2.096 22 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 22 Q C 2.536 178.461 176.000 -0.125 0.000 0.982 22 Q CA 1.988 57.739 55.803 -0.087 0.000 0.850 22 Q CB -0.371 28.353 28.738 -0.024 0.000 0.901 22 Q HN 0.604 nan 8.270 nan 0.000 0.422 23 S N -0.129 115.510 115.700 -0.102 0.000 2.382 23 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 23 S C 1.929 176.492 174.600 -0.060 0.000 1.027 23 S CA 1.276 59.438 58.200 -0.062 0.000 0.991 23 S CB -0.463 62.717 63.200 -0.034 0.000 0.823 23 S HN 0.553 nan 8.310 nan 0.000 0.469 24 G N 1.429 110.144 108.800 -0.142 0.000 2.418 24 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 24 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 24 G C 1.367 176.273 174.900 0.009 0.000 1.158 24 G CA 1.032 46.103 45.100 -0.048 0.000 0.771 24 G HN 0.509 nan 8.290 nan 0.000 0.545 25 L N 0.640 121.699 121.223 -0.275 0.000 2.046 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 25 L C 2.973 179.899 176.870 0.093 0.000 1.077 25 L CA 2.564 57.343 54.840 -0.102 0.000 0.747 25 L CB -0.946 40.854 42.059 -0.432 0.000 0.896 25 L HN 0.306 nan 8.230 nan 0.000 0.432 26 Q N -0.569 119.258 119.800 0.044 0.000 2.084 26 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 26 Q C 2.286 178.353 176.000 0.112 0.000 0.978 26 Q CA 1.852 57.706 55.803 0.084 0.000 0.844 26 Q CB -0.408 28.337 28.738 0.012 0.000 0.898 26 Q HN 0.754 nan 8.270 nan 0.000 0.426 27 E N -0.161 120.101 120.200 0.103 0.000 2.106 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 27 E C 1.651 178.319 176.600 0.113 0.000 0.984 27 E CA 1.594 58.047 56.400 0.088 0.000 0.806 27 E CB -0.745 29.010 29.700 0.092 0.000 0.750 27 E HN 0.744 nan 8.360 nan 0.000 0.458 28 W N 1.012 122.329 121.300 0.028 0.000 2.333 28 W HA -0.258 4.402 4.660 -0.000 0.000 0.316 28 W C 1.690 178.179 176.519 -0.050 0.000 1.215 28 W CA 2.050 59.389 57.345 -0.011 0.000 1.278 28 W CB -0.755 28.714 29.460 0.016 0.000 1.154 28 W HN 0.256 nan 8.180 nan 0.000 0.486 29 H N 0.177 119.291 119.070 0.074 0.000 2.353 29 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 29 H C 2.403 177.634 175.328 -0.160 0.000 1.103 29 H CA 2.319 58.352 56.048 -0.025 0.000 1.293 29 H CB -0.423 29.365 29.762 0.043 0.000 1.372 29 H HN 0.235 nan 8.280 nan 0.000 0.501 30 R N 0.593 121.081 120.500 -0.020 0.000 2.066 30 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 30 R C 2.494 178.631 176.300 -0.271 0.000 1.131 30 R CA 1.134 57.165 56.100 -0.115 0.000 0.955 30 R CB -0.196 30.052 30.300 -0.085 0.000 0.851 30 R HN 0.211 nan 8.270 nan 0.000 0.432 31 I N 0.939 121.297 120.570 -0.353 0.000 2.179 31 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 31 I C 2.133 177.728 176.117 -0.871 0.000 1.088 31 I CA 0.912 61.875 61.300 -0.562 0.000 1.357 31 I CB -0.204 37.503 38.000 -0.489 0.000 1.051 31 I HN 0.217 nan 8.210 nan 0.000 0.409 32 I N 0.989 121.023 120.570 -0.894 0.000 2.252 32 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 32 I C 2.845 178.547 176.117 -0.692 0.000 1.102 32 I CA 1.659 62.342 61.300 -1.029 0.000 1.385 32 I CB -1.641 35.802 38.000 -0.929 0.000 1.064 32 I HN 0.168 nan 8.210 nan 0.000 0.414 33 A N 0.153 122.736 122.820 -0.396 0.000 1.933 33 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 33 A C 2.173 179.589 177.584 -0.281 0.000 1.175 33 A CA 1.441 53.338 52.037 -0.233 0.000 0.628 33 A CB -0.526 18.414 19.000 -0.101 0.000 0.814 33 A HN 0.486 nan 8.150 nan 0.000 0.444 34 E N -1.330 118.651 120.200 -0.364 0.000 2.474 34 E HA 0.336 4.686 4.350 -0.000 0.000 0.194 34 E C 0.626 176.932 176.600 -0.489 0.000 1.041 34 E CA 0.303 56.493 56.400 -0.349 0.000 0.874 34 E CB -0.048 29.463 29.700 -0.315 0.000 0.914 34 E HN 0.671 nan 8.360 nan 0.000 0.498 35 A N 2.618 124.977 122.820 -0.769 0.000 2.640 35 A HA -0.208 4.112 4.320 -0.000 0.000 0.300 35 A C 0.252 177.054 177.584 -1.303 0.000 1.499 35 A CA 0.997 52.296 52.037 -1.230 0.000 0.759 35 A CB -1.812 16.856 19.000 -0.553 0.000 1.048 35 A HN 0.279 nan 8.150 nan 0.000 0.450 36 D N -0.843 118.918 120.400 -1.066 0.000 2.741 36 D HA 0.387 5.027 4.640 -0.000 0.000 0.233 36 D C 0.974 176.975 176.300 -0.498 0.000 1.160 36 D CA -0.436 53.198 54.000 -0.610 0.000 1.003 36 D CB -0.551 40.012 40.800 -0.395 0.000 1.064 36 D HN 0.604 nan 8.370 nan 0.000 0.503 37 W N 0.240 121.440 121.300 -0.167 0.000 2.392 37 W HA -0.119 4.541 4.660 -0.000 0.000 0.279 37 W C 2.184 178.637 176.519 -0.111 0.000 1.225 37 W CA 0.135 57.386 57.345 -0.158 0.000 1.233 37 W CB -0.078 29.294 29.460 -0.147 0.000 1.122 37 W HN 0.133 nan 8.180 nan 0.000 0.561 38 E N 0.168 120.415 120.200 0.078 0.000 2.265 38 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 38 E C 1.771 178.380 176.600 0.015 0.000 0.996 38 E CA 0.901 57.325 56.400 0.040 0.000 0.832 38 E CB -0.291 29.415 29.700 0.010 0.000 0.756 38 E HN 0.296 nan 8.360 nan 0.000 0.491 39 R N -0.581 119.909 120.500 -0.016 0.000 2.300 39 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 39 R C 2.104 178.411 176.300 0.013 0.000 0.920 39 R CA 0.055 56.145 56.100 -0.017 0.000 1.046 39 R CB -0.355 29.912 30.300 -0.055 0.000 0.984 39 R HN 0.243 nan 8.270 nan 0.000 0.493 40 L N 2.077 123.326 121.223 0.042 0.000 2.046 40 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 40 L C -1.020 175.893 176.870 0.073 0.000 1.077 40 L CA 1.871 56.761 54.840 0.082 0.000 0.747 40 L CB -1.080 41.073 42.059 0.157 0.000 0.896 40 L HN -0.022 nan 8.230 nan 0.000 0.432 41 P HA -0.195 nan 4.420 nan 0.000 0.216 41 P C 1.121 178.447 177.300 0.043 0.000 1.150 41 P CA 1.810 64.932 63.100 0.038 0.000 0.843 41 P CB -0.024 31.692 31.700 0.027 0.000 0.787 42 D N -1.389 119.037 120.400 0.043 0.000 2.178 42 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 42 D C 1.577 177.916 176.300 0.065 0.000 0.980 42 D CA 0.657 54.684 54.000 0.045 0.000 0.842 42 D CB -0.534 40.288 40.800 0.036 0.000 0.948 42 D HN -0.062 nan 8.370 nan 0.000 0.472 43 L N 0.006 121.280 121.223 0.085 0.000 2.418 43 L HA 0.253 4.593 4.340 -0.000 0.000 0.218 43 L C 0.051 176.984 176.870 0.105 0.000 1.125 43 L CA 0.559 55.474 54.840 0.126 0.000 0.835 43 L CB -0.084 42.082 42.059 0.178 0.000 0.953 43 L HN 0.036 nan 8.230 nan 0.000 0.454 44 L N 0.346 121.610 121.223 0.068 0.000 2.326 44 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 44 L C 0.694 177.582 176.870 0.031 0.000 1.092 44 L CA -0.545 54.314 54.840 0.033 0.000 0.810 44 L CB 0.802 42.874 42.059 0.022 0.000 1.153 44 L HN 0.037 nan 8.230 nan 0.000 0.439 45 A N 1.751 124.581 122.820 0.016 0.000 2.425 45 A HA 0.082 4.402 4.320 -0.000 0.000 0.242 45 A C 1.067 178.667 177.584 0.027 0.000 1.077 45 A CA -0.261 51.791 52.037 0.025 0.000 0.781 45 A CB 0.440 19.451 19.000 0.018 0.000 1.020 45 A HN 0.870 nan 8.150 nan 0.000 0.494 46 E N 0.516 120.736 120.200 0.033 0.000 2.160 46 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 46 E C 0.686 177.315 176.600 0.048 0.000 0.991 46 E CA 1.902 58.324 56.400 0.036 0.000 0.810 46 E CB 0.040 29.760 29.700 0.034 0.000 0.742 46 E HN 0.757 nan 8.360 nan 0.000 0.466 47 D N -0.394 120.037 120.400 0.052 0.000 2.491 47 D HA -0.001 4.639 4.640 -0.000 0.000 0.228 47 D C 0.124 176.470 176.300 0.077 0.000 1.183 47 D CA -0.397 53.650 54.000 0.079 0.000 0.827 47 D CB -0.428 40.419 40.800 0.079 0.000 0.989 47 D HN 0.043 nan 8.370 nan 0.000 0.494 48 V N 1.198 121.138 119.914 0.044 0.000 2.720 48 V HA 0.056 4.176 4.120 -0.000 0.000 0.307 48 V C 0.203 176.302 176.094 0.009 0.000 1.071 48 V CA -0.061 62.247 62.300 0.013 0.000 1.199 48 V CB 0.833 32.652 31.823 -0.007 0.000 0.900 48 V HN 0.266 nan 8.190 nan 0.000 0.494 49 V N 5.902 125.795 119.914 -0.035 0.000 2.417 49 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 49 V C -0.653 175.449 176.094 0.012 0.000 1.024 49 V CA -0.833 61.386 62.300 -0.136 0.000 0.861 49 V CB 1.266 32.957 31.823 -0.220 0.000 0.985 49 V HN 0.789 nan 8.190 nan 0.000 0.436 50 F N 3.726 123.594 119.950 -0.137 0.000 2.477 50 F HA 0.798 5.325 4.527 -0.000 0.000 0.335 50 F C -0.047 175.755 175.800 0.002 0.000 1.130 50 F CA -0.834 57.142 58.000 -0.040 0.000 0.948 50 F CB 1.987 40.990 39.000 0.006 0.000 1.154 50 F HN 0.589 nan 8.300 nan 0.000 0.439 51 S N 5.885 121.361 115.700 -0.374 0.000 2.530 51 S HA 0.374 4.844 4.470 -0.000 0.000 0.322 51 S C -0.650 173.608 174.600 -0.570 0.000 1.085 51 S CA -0.812 57.120 58.200 -0.447 0.000 1.096 51 S CB 0.747 63.774 63.200 -0.287 0.000 0.988 51 S HN 0.755 nan 8.310 nan 0.000 0.466 52 N N 2.542 120.873 118.700 -0.615 0.000 2.485 52 N HA 0.543 5.283 4.740 -0.000 0.000 0.280 52 N C -2.644 172.770 175.510 -0.159 0.000 1.205 52 N CA -2.142 50.643 53.050 -0.442 0.000 0.959 52 N CB 0.038 38.246 38.487 -0.464 0.000 1.206 52 N HN 0.069 nan 8.380 nan 0.000 0.545 53 P HA 0.050 nan 4.420 nan 0.000 0.237 53 P C 0.395 177.698 177.300 0.006 0.000 1.178 53 P CA 0.883 63.984 63.100 0.002 0.000 0.766 53 P CB 0.183 31.914 31.700 0.050 0.000 0.876 54 S N -2.994 112.706 115.700 0.001 0.000 2.559 54 S HA 0.138 4.608 4.470 -0.000 0.000 0.226 54 S C 0.649 175.265 174.600 0.027 0.000 1.030 54 S CA 0.029 58.241 58.200 0.021 0.000 0.956 54 S CB -0.593 62.625 63.200 0.029 0.000 0.900 54 S HN 0.146 nan 8.310 nan 0.000 0.510 55 T N -1.284 113.277 114.554 0.011 0.000 2.916 55 T HA 0.612 4.962 4.350 -0.000 0.000 0.298 55 T C 0.041 174.732 174.700 -0.014 0.000 1.031 55 T CA -0.741 61.368 62.100 0.015 0.000 0.993 55 T CB 1.230 70.098 68.868 0.001 0.000 1.045 55 T HN 0.014 nan 8.240 nan 0.000 0.454 56 F N 1.953 121.856 119.950 -0.079 0.000 2.113 56 F HA 0.113 4.640 4.527 -0.000 0.000 0.297 56 F C 0.570 176.299 175.800 -0.119 0.000 1.103 56 F CA 0.864 58.814 58.000 -0.084 0.000 1.248 56 F CB -0.160 38.804 39.000 -0.061 0.000 0.999 56 F HN 0.544 nan 8.300 nan 0.000 0.475 57 D N 2.804 123.153 120.400 -0.085 0.000 2.417 57 D HA 0.125 4.765 4.640 -0.000 0.000 0.250 57 D C -2.234 173.831 176.300 -0.391 0.000 1.166 57 D CA -1.295 52.590 54.000 -0.192 0.000 0.881 57 D CB 0.335 41.078 40.800 -0.095 0.000 1.164 57 D HN 0.078 nan 8.370 nan 0.000 0.467 58 P HA 0.100 nan 4.420 nan 0.000 0.272 58 P C -0.718 176.379 177.300 -0.338 0.000 1.223 58 P CA -0.123 62.762 63.100 -0.359 0.000 0.784 58 P CB 0.343 31.838 31.700 -0.343 0.000 0.923 59 Y N 0.189 120.387 120.300 -0.170 0.000 2.335 59 Y HA 0.331 4.881 4.550 -0.000 0.000 0.323 59 Y C 1.132 176.933 175.900 -0.165 0.000 1.224 59 Y CA 0.320 58.409 58.100 -0.020 0.000 1.241 59 Y CB 0.902 39.424 38.460 0.104 0.000 1.235 59 Y HN 0.333 nan 8.280 nan 0.000 0.492 60 H N 0.840 120.038 119.070 0.212 0.000 2.589 60 H HA 0.536 5.092 4.556 -0.000 0.000 0.351 60 H C 0.172 175.569 175.328 0.114 0.000 1.074 60 H CA -0.327 55.797 56.048 0.127 0.000 1.203 60 H CB 1.742 31.545 29.762 0.068 0.000 1.558 60 H HN 0.893 nan 8.280 nan 0.000 0.522 61 G N 1.889 110.792 108.800 0.171 0.000 2.707 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 61 G C 0.514 175.453 174.900 0.065 0.000 1.315 61 G CA -0.355 44.810 45.100 0.108 0.000 0.832 61 G HN 0.602 nan 8.290 nan 0.000 0.573 62 K N 0.439 120.860 120.400 0.035 0.000 2.097 62 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 62 K C 2.856 179.442 176.600 -0.024 0.000 1.050 62 K CA 1.505 57.792 56.287 -0.000 0.000 0.938 62 K CB -0.351 32.151 32.500 0.005 0.000 0.718 62 K HN 0.755 nan 8.250 nan 0.000 0.442 63 G N 2.589 111.388 108.800 -0.002 0.000 2.553 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 63 G C -0.931 173.937 174.900 -0.054 0.000 1.195 63 G CA 0.856 45.946 45.100 -0.018 0.000 0.779 63 G HN 0.259 nan 8.290 nan 0.000 0.577 64 P HA 0.034 nan 4.420 nan 0.000 0.217 64 P C 1.354 178.527 177.300 -0.211 0.000 1.150 64 P CA 0.312 63.337 63.100 -0.125 0.000 0.832 64 P CB 0.035 31.695 31.700 -0.067 0.000 0.787 68 I N 0.109 120.543 120.570 -0.226 0.000 2.277 68 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 68 I C 2.290 178.282 176.117 -0.209 0.000 1.094 68 I CA 1.579 62.780 61.300 -0.166 0.000 1.393 68 I CB -0.079 37.894 38.000 -0.044 0.000 1.078 68 I HN 0.328 nan 8.210 nan 0.000 0.417 69 L N 1.758 122.782 121.223 -0.331 0.000 2.012 69 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 69 L C -0.560 176.015 176.870 -0.492 0.000 1.073 69 L CA 2.401 57.041 54.840 -0.333 0.000 0.748 69 L CB -1.492 40.326 42.059 -0.402 0.000 0.891 69 L HN 0.077 nan 8.230 nan 0.000 0.431 70 P HA -0.124 nan 4.420 nan 0.000 0.217 70 P C 1.458 178.522 177.300 -0.394 0.000 1.150 70 P CA 1.763 64.185 63.100 -1.130 0.000 0.832 70 P CB -0.143 30.785 31.700 -1.287 0.000 0.787 71 A N -0.543 122.110 122.820 -0.278 0.000 1.898 71 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 71 A C 2.315 179.845 177.584 -0.091 0.000 1.181 71 A CA 1.716 53.671 52.037 -0.138 0.000 0.620 71 A CB -1.699 17.233 19.000 -0.114 0.000 0.819 71 A HN 0.016 nan 8.150 nan 0.000 0.442 72 V N -1.264 118.581 119.914 -0.114 0.000 2.255 72 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 72 V C 2.293 178.286 176.094 -0.168 0.000 1.051 72 V CA 2.157 64.375 62.300 -0.137 0.000 1.018 72 V CB -1.015 30.701 31.823 -0.178 0.000 0.641 72 V HN 0.565 nan 8.190 nan 0.000 0.445 73 F N 1.215 121.077 119.950 -0.147 0.000 2.365 73 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 73 F C 2.711 178.492 175.800 -0.032 0.000 1.090 73 F CA 1.405 59.341 58.000 -0.106 0.000 1.408 73 F CB -0.594 38.383 39.000 -0.038 0.000 1.060 73 F HN 0.276 nan 8.300 nan 0.000 0.534 74 S N -0.159 115.614 115.700 0.121 0.000 2.423 74 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 74 S C 2.018 176.648 174.600 0.049 0.000 1.014 74 S CA 1.210 59.460 58.200 0.084 0.000 0.965 74 S CB -1.120 62.105 63.200 0.042 0.000 0.785 74 S HN 0.282 nan 8.310 nan 0.000 0.495 75 V N -0.464 119.463 119.914 0.021 0.000 2.500 75 V HA 0.375 4.495 4.120 -0.000 0.000 0.243 75 V C 1.089 177.200 176.094 0.028 0.000 1.039 75 V CA -0.074 62.236 62.300 0.017 0.000 1.053 75 V CB -1.072 30.751 31.823 0.001 0.000 0.695 75 V HN 0.432 nan 8.190 nan 0.000 0.463 76 L N 1.974 123.206 121.223 0.015 0.000 2.490 76 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 76 L C 0.262 177.191 176.870 0.098 0.000 1.201 76 L CA 0.699 55.569 54.840 0.049 0.000 0.869 76 L CB 0.081 42.142 42.059 0.003 0.000 1.123 76 L HN 0.463 nan 8.230 nan 0.000 0.484 77 E N 2.854 123.117 120.200 0.106 0.000 2.244 77 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 77 E C -0.331 176.343 176.600 0.122 0.000 0.914 77 E CA -0.879 55.582 56.400 0.102 0.000 0.794 77 E CB 1.152 30.893 29.700 0.069 0.000 1.210 77 E HN 0.503 nan 8.360 nan 0.000 0.414 78 N N 1.262 120.029 118.700 0.112 0.000 2.721 78 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 78 N C -0.748 174.836 175.510 0.123 0.000 1.072 78 N CA 0.683 53.793 53.050 0.099 0.000 0.710 78 N CB -1.306 37.220 38.487 0.064 0.000 0.993 78 N HN 0.454 nan 8.380 nan 0.000 0.547 79 F N 1.678 121.641 119.950 0.021 0.000 2.578 79 F HA 0.063 4.590 4.527 -0.000 0.000 0.381 79 F C 0.562 176.345 175.800 -0.028 0.000 1.069 79 F CA 0.564 58.559 58.000 -0.008 0.000 1.231 79 F CB 0.511 39.501 39.000 -0.017 0.000 1.086 79 F HN -0.001 nan 8.300 nan 0.000 0.564 80 Q N 6.013 125.540 119.800 -0.456 0.000 2.271 80 Q HA 0.171 4.511 4.340 -0.000 0.000 0.268 80 Q C -1.365 174.464 176.000 -0.284 0.000 1.021 80 Q CA -0.752 54.918 55.803 -0.222 0.000 0.802 80 Q CB 1.834 30.545 28.738 -0.046 0.000 1.282 80 Q HN 0.598 nan 8.270 nan 0.000 0.431 81 Y N 0.623 120.936 120.300 0.021 0.000 2.397 81 Y HA 0.380 4.930 4.550 -0.000 0.000 0.335 81 Y C 0.829 176.804 175.900 0.126 0.000 1.213 81 Y CA 0.470 58.657 58.100 0.145 0.000 1.391 81 Y CB 0.822 39.468 38.460 0.310 0.000 1.293 81 Y HN 0.764 nan 8.280 nan 0.000 0.557 82 A N 3.490 126.523 122.820 0.356 0.000 3.251 82 A HA 0.534 4.854 4.320 -0.000 0.000 0.194 82 A C -0.016 177.706 177.584 0.231 0.000 1.365 82 A CA -0.663 51.508 52.037 0.222 0.000 1.543 82 A CB 0.225 19.311 19.000 0.144 0.000 1.626 82 A HN 0.670 nan 8.150 nan 0.000 0.563 83 R N 0.447 121.044 120.500 0.162 0.000 2.643 83 R HA 0.438 4.778 4.340 -0.000 0.000 0.270 83 R C -0.789 175.551 176.300 0.067 0.000 1.061 83 R CA 0.358 56.463 56.100 0.009 0.000 1.107 83 R CB 0.209 30.522 30.300 0.022 0.000 0.999 83 R HN 0.900 nan 8.270 nan 0.000 0.460 84 H N -0.742 118.142 119.070 -0.310 0.000 2.895 84 H HA 0.623 5.179 4.556 -0.000 0.000 0.373 84 H C -1.288 173.711 175.328 -0.548 0.000 1.174 84 H CA -0.972 54.970 56.048 -0.178 0.000 1.144 84 H CB 1.127 30.881 29.762 -0.014 0.000 1.793 84 H HN 0.316 nan 8.280 nan 0.000 0.551 85 F N 0.361 120.455 119.950 0.240 0.000 2.631 85 F HA 0.645 5.171 4.527 -0.000 0.000 0.308 85 F C -0.432 175.508 175.800 0.233 0.000 1.097 85 F CA -0.709 57.388 58.000 0.162 0.000 0.952 85 F CB 2.660 41.715 39.000 0.091 0.000 1.307 85 F HN 0.910 nan 8.300 nan 0.000 0.450 86 S N -0.011 115.876 115.700 0.311 0.000 2.627 86 S HA 0.934 5.404 4.470 -0.000 0.000 0.283 86 S C -0.795 173.816 174.600 0.018 0.000 1.127 86 S CA -0.416 57.853 58.200 0.116 0.000 0.863 86 S CB 1.883 65.142 63.200 0.098 0.000 1.121 86 S HN 0.941 nan 8.310 nan 0.000 0.479 87 S N 0.092 115.724 115.700 -0.113 0.000 2.841 87 S HA 0.789 5.259 4.470 -0.000 0.000 0.318 87 S C 1.153 175.676 174.600 -0.128 0.000 1.127 87 S CA -0.245 57.907 58.200 -0.081 0.000 0.883 87 S CB 0.472 63.635 63.200 -0.062 0.000 1.271 87 S HN 1.288 nan 8.310 nan 0.000 0.567 88 K N 0.279 120.632 120.400 -0.079 0.000 2.209 88 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 88 K C 1.833 178.377 176.600 -0.093 0.000 1.048 88 K CA 1.943 58.188 56.287 -0.070 0.000 0.940 88 K CB -1.153 31.326 32.500 -0.035 0.000 0.729 88 K HN 1.094 nan 8.250 nan 0.000 0.451 89 S N -3.258 112.378 115.700 -0.106 0.000 2.787 89 S HA 0.486 4.956 4.470 -0.000 0.000 0.255 89 S C 0.839 175.409 174.600 -0.049 0.000 1.051 89 S CA 0.263 58.429 58.200 -0.056 0.000 1.124 89 S CB 0.645 63.839 63.200 -0.010 0.000 1.104 89 S HN 0.939 nan 8.310 nan 0.000 0.623 90 G N -0.195 108.468 108.800 -0.229 0.000 2.606 90 G HA2 0.631 4.591 3.960 -0.000 0.000 0.300 90 G HA3 0.631 4.591 3.960 -0.000 0.000 0.300 90 G C -2.299 172.300 174.900 -0.501 0.000 1.360 90 G CA -0.768 44.215 45.100 -0.194 0.000 0.783 90 G HN 0.167 nan 8.290 nan 0.000 0.484 91 Y N -1.849 118.523 120.300 0.120 0.000 2.588 91 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 91 Y C -0.314 175.653 175.900 0.112 0.000 1.065 91 Y CA -0.966 57.209 58.100 0.126 0.000 1.038 91 Y CB 2.613 41.139 38.460 0.111 0.000 1.297 91 Y HN 0.374 nan 8.280 nan 0.000 0.467 92 V N 3.692 123.825 119.914 0.365 0.000 2.487 92 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 92 V C -0.761 175.581 176.094 0.414 0.000 1.028 92 V CA -0.802 61.682 62.300 0.308 0.000 0.860 92 V CB 1.553 33.497 31.823 0.202 0.000 0.991 92 V HN 0.522 nan 8.190 nan 0.000 0.427 93 L N 4.390 125.817 121.223 0.339 0.000 2.295 93 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 93 L C 0.294 177.473 176.870 0.514 0.000 1.018 93 L CA -0.264 54.785 54.840 0.348 0.000 0.841 93 L CB 1.529 43.629 42.059 0.068 0.000 1.218 93 L HN 0.662 nan 8.230 nan 0.000 0.424 94 E N 3.747 124.219 120.200 0.453 0.000 2.383 94 E HA 0.402 4.752 4.350 -0.000 0.000 0.264 94 E C -1.329 175.535 176.600 0.439 0.000 1.050 94 E CA -0.370 56.217 56.400 0.312 0.000 0.896 94 E CB 0.937 30.786 29.700 0.249 0.000 0.982 94 E HN 0.387 nan 8.360 nan 0.000 0.424 95 F N 1.095 121.145 119.950 0.167 0.000 2.643 95 F HA 0.568 5.095 4.527 -0.000 0.000 0.314 95 F C -0.946 174.763 175.800 -0.151 0.000 1.096 95 F CA -1.242 56.698 58.000 -0.100 0.000 0.953 95 F CB 1.086 39.762 39.000 -0.540 0.000 1.345 95 F HN 0.171 nan 8.300 nan 0.000 0.468 96 N N 0.838 119.541 118.700 0.006 0.000 2.335 96 N HA 0.849 5.589 4.740 -0.000 0.000 0.304 96 N C -1.237 174.292 175.510 0.031 0.000 1.135 96 N CA -0.547 52.509 53.050 0.010 0.000 0.817 96 N CB 2.169 40.651 38.487 -0.007 0.000 1.294 96 N HN 1.106 nan 8.380 nan 0.000 0.497 97 A N 0.751 123.631 122.820 0.101 0.000 2.540 97 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 97 A C -1.566 176.079 177.584 0.102 0.000 1.083 97 A CA -0.803 51.306 52.037 0.120 0.000 0.650 97 A CB 1.412 20.548 19.000 0.227 0.000 1.292 97 A HN 0.806 nan 8.150 nan 0.000 0.435 101 D N 0.842 121.255 120.400 0.022 0.000 2.319 101 D HA 0.194 4.834 4.640 -0.000 0.000 0.230 101 D C 0.104 176.417 176.300 0.021 0.000 1.094 101 D CA 0.292 54.304 54.000 0.020 0.000 0.856 101 D CB 0.101 40.911 40.800 0.017 0.000 0.915 101 D HN 0.336 nan 8.370 nan 0.000 0.517 102 E N 0.720 120.935 120.200 0.024 0.000 2.081 102 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 102 E C -0.286 176.332 176.600 0.031 0.000 0.950 102 E CA -0.488 55.927 56.400 0.025 0.000 0.776 102 E CB 1.717 31.432 29.700 0.025 0.000 1.094 102 E HN 0.260 nan 8.360 nan 0.000 0.402 103 L N 4.236 125.475 121.223 0.027 0.000 2.399 103 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 103 L C -0.120 176.769 176.870 0.031 0.000 1.114 103 L CA -0.831 54.027 54.840 0.031 0.000 0.804 103 L CB 0.261 42.334 42.059 0.023 0.000 1.146 103 L HN 0.435 nan 8.230 nan 0.000 0.451 104 L N -0.007 121.240 121.223 0.040 0.000 2.479 104 L HA 0.904 5.244 4.340 -0.000 0.000 0.255 104 L C -0.352 176.521 176.870 0.004 0.000 1.026 104 L CA -0.419 54.439 54.840 0.030 0.000 0.842 104 L CB 2.011 44.108 42.059 0.062 0.000 1.444 104 L HN 0.619 nan 8.230 nan 0.000 0.409 105 T N -2.277 112.239 114.554 -0.064 0.000 2.916 105 T HA 1.003 5.353 4.350 -0.000 0.000 0.292 105 T C -0.203 174.268 174.700 -0.382 0.000 1.064 105 T CA -0.169 61.815 62.100 -0.192 0.000 1.011 105 T CB 1.680 70.461 68.868 -0.144 0.000 1.152 105 T HN 1.466 nan 8.240 nan 0.000 0.510 106 G N -0.350 107.933 108.800 -0.862 0.000 2.606 106 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 106 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 106 G C -1.196 173.139 174.900 -0.942 0.000 1.360 106 G CA -0.204 44.282 45.100 -1.024 0.000 0.783 106 G HN 1.758 nan 8.290 nan 0.000 0.484 107 V N -2.504 117.208 119.914 -0.337 0.000 2.925 107 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 107 V C -1.705 174.663 176.094 0.457 0.000 1.104 107 V CA -1.160 61.200 62.300 0.100 0.000 0.954 107 V CB 2.333 34.204 31.823 0.079 0.000 1.022 107 V HN 0.537 nan 8.190 nan 0.000 0.427 108 D N 3.375 124.125 120.400 0.583 0.000 2.381 108 D HA 0.481 5.121 4.640 -0.000 0.000 0.235 108 D C -0.666 175.773 176.300 0.232 0.000 1.068 108 D CA 0.073 54.346 54.000 0.454 0.000 0.832 108 D CB 2.387 43.528 40.800 0.568 0.000 1.101 108 D HN 0.794 nan 8.370 nan 0.000 0.515 109 L N 3.542 124.845 121.223 0.135 0.000 2.264 109 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 109 L C -1.009 175.846 176.870 -0.026 0.000 1.044 109 L CA -0.457 54.423 54.840 0.066 0.000 0.807 109 L CB 0.415 42.501 42.059 0.044 0.000 1.192 109 L HN 0.277 nan 8.230 nan 0.000 0.425 110 I N 4.785 125.323 120.570 -0.054 0.000 2.447 110 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 110 I C -0.694 175.342 176.117 -0.134 0.000 1.023 110 I CA -0.688 60.481 61.300 -0.219 0.000 1.083 110 I CB 1.834 39.588 38.000 -0.410 0.000 1.245 110 I HN 0.499 nan 8.210 nan 0.000 0.434 111 E N 5.395 125.456 120.200 -0.232 0.000 2.191 111 E HA 0.562 4.912 4.350 -0.000 0.000 0.274 111 E C -1.335 175.091 176.600 -0.290 0.000 0.948 111 E CA -0.542 55.779 56.400 -0.133 0.000 0.802 111 E CB 2.716 32.368 29.700 -0.080 0.000 1.137 111 E HN 0.268 nan 8.360 nan 0.000 0.397 112 F N 1.723 121.660 119.950 -0.021 0.000 2.522 112 F HA 0.232 4.759 4.527 -0.000 0.000 0.324 112 F C 0.924 176.723 175.800 -0.002 0.000 1.077 112 F CA -0.995 57.006 58.000 0.002 0.000 0.944 112 F CB 1.215 40.234 39.000 0.031 0.000 1.175 112 F HN 0.326 nan 8.300 nan 0.000 0.468 113 N N -0.190 118.625 118.700 0.191 0.000 2.405 113 N HA 0.136 4.876 4.740 -0.000 0.000 0.269 113 N C 0.204 175.787 175.510 0.122 0.000 1.249 113 N CA -0.447 52.674 53.050 0.119 0.000 0.974 113 N CB 0.298 38.832 38.487 0.077 0.000 1.204 113 N HN 0.433 nan 8.380 nan 0.000 0.565 114 D N -0.852 119.593 120.400 0.075 0.000 2.264 114 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 114 D C 1.282 177.616 176.300 0.056 0.000 0.966 114 D CA 1.172 55.205 54.000 0.055 0.000 0.864 114 D CB -0.439 40.383 40.800 0.036 0.000 0.933 114 D HN 0.703 nan 8.370 nan 0.000 0.499 115 A N -0.110 122.751 122.820 0.068 0.000 2.235 115 A HA 0.325 4.645 4.320 -0.000 0.000 0.208 115 A C 1.743 179.382 177.584 0.091 0.000 1.172 115 A CA 1.066 53.144 52.037 0.067 0.000 0.786 115 A CB -0.337 18.701 19.000 0.063 0.000 0.804 115 A HN 0.239 nan 8.150 nan 0.000 0.479 116 G N -0.783 108.095 108.800 0.130 0.000 2.147 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 116 G C -0.078 175.037 174.900 0.359 0.000 1.005 116 G CA 0.446 45.652 45.100 0.178 0.000 0.713 116 G HN 0.401 nan 8.290 nan 0.000 0.515 117 K N -0.066 120.519 120.400 0.309 0.000 2.156 117 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 117 K C 0.653 177.309 176.600 0.093 0.000 0.950 117 K CA -1.123 55.295 56.287 0.218 0.000 0.849 117 K CB 1.630 34.197 32.500 0.112 0.000 1.100 117 K HN 0.234 nan 8.250 nan 0.000 0.434 118 I N 2.222 122.731 120.570 -0.102 0.000 2.452 118 I HA -0.041 4.129 4.170 -0.000 0.000 0.287 118 I C 1.565 177.568 176.117 -0.190 0.000 1.079 118 I CA 0.177 61.242 61.300 -0.391 0.000 1.387 118 I CB 0.760 38.511 38.000 -0.414 0.000 1.404 118 I HN 0.727 nan 8.210 nan 0.000 0.522 119 T N 0.093 114.536 114.554 -0.185 0.000 3.023 119 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 119 T C 0.117 174.766 174.700 -0.086 0.000 1.050 119 T CA 0.053 62.101 62.100 -0.087 0.000 1.088 119 T CB 0.020 68.861 68.868 -0.045 0.000 0.946 119 T HN 0.529 nan 8.240 nan 0.000 0.480 120 D N 0.295 120.613 120.400 -0.137 0.000 2.947 120 D HA 0.614 5.254 4.640 -0.000 0.000 0.224 120 D C -1.967 174.258 176.300 -0.125 0.000 1.230 120 D CA -0.540 53.402 54.000 -0.097 0.000 0.871 120 D CB 2.463 43.215 40.800 -0.079 0.000 1.671 120 D HN 0.161 nan 8.370 nan 0.000 0.507 121 L N 2.302 123.511 121.223 -0.023 0.000 2.406 121 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 121 L C -1.860 175.104 176.870 0.158 0.000 0.980 121 L CA -0.651 54.203 54.840 0.025 0.000 0.831 121 L CB 1.859 43.946 42.059 0.045 0.000 1.253 121 L HN 0.325 nan 8.230 nan 0.000 0.406 122 V N 5.708 125.679 119.914 0.095 0.000 2.495 122 V HA 0.722 4.842 4.120 -0.000 0.000 0.298 122 V C -0.115 176.072 176.094 0.154 0.000 1.031 122 V CA -0.524 61.819 62.300 0.070 0.000 0.871 122 V CB 1.776 33.602 31.823 0.006 0.000 0.988 122 V HN 0.624 nan 8.190 nan 0.000 0.432 127 P HA 0.121 nan 4.420 nan 0.000 0.276 127 P C 0.326 177.631 177.300 0.009 0.000 1.244 127 P CA -0.111 62.990 63.100 0.002 0.000 0.801 127 P CB 1.405 33.107 31.700 0.003 0.000 1.006 128 A N 2.492 125.317 122.820 0.008 0.000 1.948 128 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 128 A C 2.251 179.843 177.584 0.015 0.000 1.177 128 A CA 2.611 54.656 52.037 0.013 0.000 0.636 128 A CB -1.830 17.176 19.000 0.011 0.000 0.815 128 A HN 0.694 nan 8.150 nan 0.000 0.449 129 S N -0.505 115.202 115.700 0.012 0.000 2.382 129 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 129 S C 1.695 176.304 174.600 0.016 0.000 1.027 129 S CA 1.475 59.683 58.200 0.013 0.000 0.991 129 S CB -0.886 62.320 63.200 0.010 0.000 0.823 129 S HN 0.280 nan 8.310 nan 0.000 0.469 130 V N 1.613 121.539 119.914 0.019 0.000 2.453 130 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 130 V C 2.618 178.729 176.094 0.028 0.000 1.048 130 V CA 1.281 63.595 62.300 0.024 0.000 1.049 130 V CB -0.650 31.190 31.823 0.027 0.000 0.672 130 V HN 0.449 nan 8.190 nan 0.000 0.457 131 V N 0.017 119.949 119.914 0.030 0.000 2.407 131 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 131 V C 2.344 178.454 176.094 0.027 0.000 1.055 131 V CA 1.574 63.895 62.300 0.034 0.000 1.049 131 V CB -0.535 31.309 31.823 0.035 0.000 0.662 131 V HN 0.381 nan 8.190 nan 0.000 0.455 132 I N 0.381 120.965 120.570 0.023 0.000 2.163 132 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 132 I C 2.340 178.468 176.117 0.019 0.000 1.085 132 I CA 1.748 63.060 61.300 0.020 0.000 1.347 132 I CB -1.304 36.706 38.000 0.017 0.000 1.044 132 I HN 0.353 nan 8.210 nan 0.000 0.408 133 D N 0.783 121.194 120.400 0.018 0.000 2.104 133 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 133 D C 2.193 178.504 176.300 0.017 0.000 0.994 133 D CA 0.950 54.960 54.000 0.017 0.000 0.830 133 D CB -0.492 40.318 40.800 0.018 0.000 0.959 133 D HN 0.180 nan 8.370 nan 0.000 0.452 134 L N 1.352 122.587 121.223 0.020 0.000 2.043 134 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 134 L C 2.321 179.199 176.870 0.013 0.000 1.075 134 L CA 2.243 57.093 54.840 0.018 0.000 0.752 134 L CB -0.991 41.082 42.059 0.025 0.000 0.891 134 L HN 0.080 nan 8.230 nan 0.000 0.432 135 S N -1.883 113.827 115.700 0.017 0.000 2.382 135 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 135 S C 1.942 176.550 174.600 0.014 0.000 1.027 135 S CA 1.306 59.517 58.200 0.017 0.000 0.991 135 S CB -1.207 62.007 63.200 0.023 0.000 0.823 135 S HN 0.268 nan 8.310 nan 0.000 0.469 136 V N 2.162 122.084 119.914 0.014 0.000 2.295 136 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 136 V C 2.942 179.041 176.094 0.008 0.000 1.049 136 V CA 2.303 64.610 62.300 0.012 0.000 1.024 136 V CB -0.982 30.848 31.823 0.012 0.000 0.648 136 V HN 0.540 nan 8.190 nan 0.000 0.447 137 E N 0.309 120.513 120.200 0.007 0.000 2.106 137 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 137 E C 2.022 178.620 176.600 -0.002 0.000 0.984 137 E CA 1.374 57.776 56.400 0.004 0.000 0.806 137 E CB -0.347 29.356 29.700 0.006 0.000 0.750 137 E HN 0.347 nan 8.360 nan 0.000 0.458 138 V N 0.285 120.196 119.914 -0.005 0.000 2.343 138 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 138 V C 2.303 178.389 176.094 -0.013 0.000 1.051 138 V CA 1.904 64.195 62.300 -0.015 0.000 1.036 138 V CB -1.158 30.655 31.823 -0.017 0.000 0.654 138 V HN 0.497 nan 8.190 nan 0.000 0.451 139 G N -0.213 108.585 108.800 -0.003 0.000 2.446 139 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 139 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 139 G C 1.654 176.552 174.900 -0.003 0.000 1.168 139 G CA 1.023 46.124 45.100 0.001 0.000 0.771 139 G HN 0.478 nan 8.290 nan 0.000 0.551 140 K N 0.032 120.431 120.400 -0.002 0.000 2.032 140 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 140 K C 2.744 179.340 176.600 -0.007 0.000 1.048 140 K CA 1.204 57.489 56.287 -0.002 0.000 0.927 140 K CB -0.179 32.321 32.500 0.000 0.000 0.712 140 K HN 0.191 nan 8.250 nan 0.000 0.441 141 R N 0.437 120.931 120.500 -0.011 0.000 2.115 141 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 141 R C 2.325 178.609 176.300 -0.026 0.000 1.111 141 R CA 0.934 57.024 56.100 -0.017 0.000 0.976 141 R CB -0.241 30.047 30.300 -0.020 0.000 0.870 141 R HN 0.210 nan 8.270 nan 0.000 0.445 142 I N 0.607 121.160 120.570 -0.029 0.000 2.202 142 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 142 I C 2.604 178.707 176.117 -0.023 0.000 1.091 142 I CA 1.141 62.420 61.300 -0.036 0.000 1.368 142 I CB -0.374 37.603 38.000 -0.037 0.000 1.058 142 I HN 0.166 nan 8.210 nan 0.000 0.410 143 A N 0.823 123.635 122.820 -0.014 0.000 1.883 143 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 143 A C 2.546 180.125 177.584 -0.008 0.000 1.186 143 A CA 1.999 54.032 52.037 -0.007 0.000 0.624 143 A CB -0.960 18.039 19.000 -0.002 0.000 0.822 143 A HN 0.434 nan 8.150 nan 0.000 0.444 144 A N -0.302 122.513 122.820 -0.009 0.000 1.940 144 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 144 A C 2.412 179.990 177.584 -0.010 0.000 1.176 144 A CA 2.185 54.218 52.037 -0.007 0.000 0.631 144 A CB -0.899 18.098 19.000 -0.006 0.000 0.814 144 A HN 1.152 nan 8.150 nan 0.000 0.446 145 A N -1.697 121.114 122.820 -0.016 0.000 2.119 145 A HA 0.384 4.704 4.320 -0.000 0.000 0.216 145 A C 1.645 179.219 177.584 -0.017 0.000 1.152 145 A CA 1.470 53.496 52.037 -0.019 0.000 0.708 145 A CB -0.792 18.189 19.000 -0.030 0.000 0.805 145 A HN 0.862 nan 8.150 nan 0.000 0.460 146 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 146 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481