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 2zhm_1_C DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.040 176.000 0.066 0.000 1.003 7 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 7 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 8 A N 4.076 126.893 122.820 -0.006 0.000 2.483 8 A HA 0.543 4.862 4.320 -0.003 0.000 0.238 8 A C -2.189 175.371 177.584 -0.040 0.000 1.070 8 A CA -0.615 51.408 52.037 -0.024 0.000 0.770 8 A CB -0.229 18.740 19.000 -0.051 0.000 1.008 8 A HN 0.527 nan 8.150 nan 0.000 0.497 9 P HA 0.173 nan 4.420 nan 0.000 0.274 9 P C -1.249 176.002 177.300 -0.083 0.000 1.237 9 P CA 0.068 63.151 63.100 -0.027 0.000 0.793 9 P CB 0.270 31.935 31.700 -0.058 0.000 0.977 10 Y N 0.732 121.128 120.300 0.161 0.000 2.425 10 Y HA 0.273 4.822 4.550 -0.003 0.000 0.347 10 Y C 0.705 176.596 175.900 -0.015 0.000 0.976 10 Y CA -0.114 58.027 58.100 0.068 0.000 1.190 10 Y CB 0.125 38.600 38.460 0.025 0.000 1.136 10 Y HN 0.060 nan 8.280 nan 0.000 0.517 11 L N 2.713 124.001 121.223 0.108 0.000 2.292 11 L HA 0.273 4.611 4.340 -0.003 0.000 0.284 11 L C 0.729 177.596 176.870 -0.005 0.000 1.065 11 L CA -0.728 54.144 54.840 0.053 0.000 0.806 11 L CB 1.086 43.160 42.059 0.025 0.000 1.175 11 L HN 0.694 nan 8.230 nan 0.000 0.431 12 S N 1.749 117.436 115.700 -0.022 0.000 3.378 12 S HA -0.108 4.361 4.470 -0.003 0.000 0.365 12 S C -1.990 172.529 174.600 -0.133 0.000 0.951 12 S CA -0.241 57.917 58.200 -0.070 0.000 1.274 12 S CB -1.613 61.562 63.200 -0.042 0.000 0.915 12 S HN 0.534 nan 8.310 nan 0.000 0.513 13 P HA 0.508 nan 4.420 nan 0.000 0.279 13 P C -0.132 177.023 177.300 -0.240 0.000 1.239 13 P CA -0.360 62.473 63.100 -0.445 0.000 0.789 13 P CB 0.797 31.752 31.700 -1.242 0.000 0.933 14 A N 3.124 125.883 122.820 -0.101 0.000 2.371 14 A HA 0.397 4.715 4.320 -0.003 0.000 0.257 14 A C 0.030 177.640 177.584 0.043 0.000 1.089 14 A CA -0.441 51.584 52.037 -0.020 0.000 0.794 14 A CB 0.204 19.212 19.000 0.012 0.000 1.029 14 A HN 0.398 nan 8.150 nan 0.000 0.488 15 V N 4.337 124.269 119.914 0.030 0.000 2.472 15 V HA 0.392 4.510 4.120 -0.003 0.000 0.290 15 V C -1.654 174.470 176.094 0.051 0.000 1.037 15 V CA -1.011 61.326 62.300 0.061 0.000 0.908 15 V CB 1.140 32.980 31.823 0.028 0.000 0.985 15 V HN 0.969 nan 8.190 nan 0.000 0.454 16 P HA 0.385 nan 4.420 nan 0.000 0.275 16 P C -1.283 176.099 177.300 0.137 0.000 1.228 16 P CA -0.234 62.916 63.100 0.084 0.000 0.786 16 P CB 0.773 32.503 31.700 0.049 0.000 0.927 17 F N 0.972 120.904 119.950 -0.029 0.000 2.539 17 F HA 0.434 4.960 4.527 -0.002 0.000 0.318 17 F C -0.957 174.816 175.800 -0.044 0.000 1.135 17 F CA -0.359 57.608 58.000 -0.054 0.000 0.915 17 F CB 1.914 40.867 39.000 -0.077 0.000 1.176 17 F HN 0.192 nan 8.300 nan 0.000 0.440 18 S N 3.583 118.822 115.700 -0.768 0.000 2.478 18 S HA 0.811 5.279 4.470 -0.003 0.000 0.312 18 S C -0.214 173.781 174.600 -1.009 0.000 1.094 18 S CA -0.659 57.185 58.200 -0.593 0.000 1.081 18 S CB 1.444 64.626 63.200 -0.030 0.000 1.007 18 S HN 1.011 nan 8.310 nan 0.000 0.475 19 G N 1.427 109.773 108.800 -0.756 0.000 2.542 19 G HA2 0.552 4.510 3.960 -0.003 0.000 0.311 19 G HA3 0.552 4.510 3.960 -0.003 0.000 0.311 19 G C -0.597 174.286 174.900 -0.028 0.000 1.298 19 G CA -0.572 44.197 45.100 -0.552 0.000 0.973 19 G HN 0.518 nan 8.290 nan 0.000 0.487 20 T N 1.764 116.392 114.554 0.124 0.000 2.916 20 T HA 0.196 4.544 4.350 -0.003 0.000 0.303 20 T C 0.612 175.366 174.700 0.091 0.000 1.025 20 T CA 0.495 62.651 62.100 0.093 0.000 1.142 20 T CB 0.502 69.434 68.868 0.107 0.000 0.947 20 T HN 0.269 nan 8.240 nan 0.000 0.544 21 I N 3.621 124.179 120.570 -0.020 0.000 2.291 21 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 21 I C 0.712 176.738 176.117 -0.151 0.000 1.050 21 I CA -0.516 60.668 61.300 -0.193 0.000 1.245 21 I CB 0.654 38.654 38.000 -0.001 0.000 1.405 21 I HN 0.528 nan 8.210 nan 0.000 0.478 22 Q N 4.466 124.134 119.800 -0.219 0.000 2.255 22 Q HA 0.191 4.530 4.340 -0.003 0.000 0.280 22 Q C 1.261 177.222 176.000 -0.067 0.000 1.068 22 Q CA 1.149 56.886 55.803 -0.109 0.000 0.911 22 Q CB 0.616 29.291 28.738 -0.106 0.000 1.157 22 Q HN 0.972 nan 8.270 nan 0.000 0.380 23 G N 2.168 110.956 108.800 -0.019 0.000 2.179 23 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.260 23 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.260 23 G C 0.507 175.434 174.900 0.044 0.000 0.977 23 G CA -0.094 45.014 45.100 0.013 0.000 0.641 23 G HN 1.393 nan 8.290 nan 0.000 0.533 24 G N -1.125 107.700 108.800 0.041 0.000 2.828 24 G HA2 0.026 3.984 3.960 -0.003 0.000 0.463 24 G HA3 0.026 3.984 3.960 -0.003 0.000 0.463 24 G C 0.006 175.000 174.900 0.156 0.000 1.394 24 G CA -0.287 44.869 45.100 0.093 0.000 0.862 24 G HN 1.257 nan 8.290 nan 0.000 0.540 25 L N 0.817 122.179 121.223 0.233 0.000 2.456 25 L HA 0.349 4.687 4.340 -0.003 0.000 0.272 25 L C 0.539 177.616 176.870 0.346 0.000 1.189 25 L CA 0.034 55.047 54.840 0.287 0.000 0.846 25 L CB 0.686 42.952 42.059 0.346 0.000 1.111 25 L HN 0.559 nan 8.230 nan 0.000 0.475 26 Q N 1.529 121.464 119.800 0.225 0.000 2.389 26 Q HA 0.234 4.572 4.340 -0.003 0.000 0.277 26 Q C -1.192 174.820 176.000 0.020 0.000 1.082 26 Q CA -0.945 55.005 55.803 0.246 0.000 0.810 26 Q CB 2.212 31.048 28.738 0.162 0.000 1.374 26 Q HN 0.451 nan 8.270 nan 0.000 0.422 27 D N 0.042 120.467 120.400 0.041 0.000 2.531 27 D HA 0.214 4.852 4.640 -0.003 0.000 0.239 27 D C 1.121 177.395 176.300 -0.042 0.000 1.144 27 D CA 2.325 56.256 54.000 -0.115 0.000 0.869 27 D CB 0.377 41.200 40.800 0.037 0.000 1.160 27 D HN 0.745 nan 8.370 nan 0.000 0.484 28 G N 2.630 111.389 108.800 -0.070 0.000 2.217 28 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.246 28 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.246 28 G C 0.323 175.237 174.900 0.024 0.000 0.990 28 G CA 0.216 45.309 45.100 -0.011 0.000 0.627 28 G HN 0.618 nan 8.290 nan 0.000 0.522 29 L N 1.555 122.795 121.223 0.029 0.000 2.453 29 L HA 0.577 4.916 4.340 -0.003 0.000 0.272 29 L C 0.410 177.358 176.870 0.130 0.000 1.182 29 L CA 0.347 55.250 54.840 0.105 0.000 0.858 29 L CB 0.738 42.884 42.059 0.144 0.000 1.120 29 L HN 0.364 nan 8.230 nan 0.000 0.474 30 Q N 5.130 125.032 119.800 0.170 0.000 2.322 30 Q HA 0.533 4.872 4.340 -0.003 0.000 0.265 30 Q C -1.325 174.824 176.000 0.248 0.000 0.985 30 Q CA -0.579 55.337 55.803 0.188 0.000 0.849 30 Q CB 2.119 30.938 28.738 0.136 0.000 1.274 30 Q HN 0.517 nan 8.270 nan 0.000 0.449 31 I N 1.667 122.428 120.570 0.319 0.000 2.362 31 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 31 I C -0.212 176.089 176.117 0.306 0.000 0.994 31 I CA -0.193 61.294 61.300 0.312 0.000 1.158 31 I CB 2.005 40.321 38.000 0.525 0.000 1.315 31 I HN 0.391 nan 8.210 nan 0.000 0.451 32 T N 5.599 120.239 114.554 0.144 0.000 2.771 32 T HA 0.584 4.932 4.350 -0.003 0.000 0.281 32 T C -0.288 174.449 174.700 0.061 0.000 0.982 32 T CA -0.517 61.669 62.100 0.143 0.000 0.978 32 T CB 1.384 70.358 68.868 0.177 0.000 0.930 32 T HN 0.207 nan 8.240 nan 0.000 0.447 33 V N 4.915 124.886 119.914 0.095 0.000 2.378 33 V HA 0.480 4.599 4.120 -0.003 0.000 0.288 33 V C -0.006 176.008 176.094 -0.133 0.000 1.016 33 V CA -0.975 61.346 62.300 0.035 0.000 0.840 33 V CB 1.302 33.293 31.823 0.281 0.000 0.994 33 V HN 0.812 nan 8.190 nan 0.000 0.431 34 N N 3.620 121.990 118.700 -0.550 0.000 2.399 34 N HA 0.743 5.481 4.740 -0.003 0.000 0.280 34 N C -0.242 174.786 175.510 -0.803 0.000 1.008 34 N CA 0.225 52.809 53.050 -0.778 0.000 0.894 34 N CB 2.507 40.287 38.487 -1.179 0.000 1.273 34 N HN 0.825 nan 8.380 nan 0.000 0.486 35 G N 0.913 108.966 108.800 -1.245 0.000 2.664 35 G HA2 0.468 4.426 3.960 -0.003 0.000 0.303 35 G HA3 0.468 4.426 3.960 -0.003 0.000 0.303 35 G C -1.708 172.576 174.900 -1.026 0.000 1.243 35 G CA -0.269 44.238 45.100 -0.989 0.000 0.826 35 G HN 0.364 nan 8.290 nan 0.000 0.498 36 T N 0.174 114.432 114.554 -0.494 0.000 2.971 36 T HA 0.507 4.855 4.350 -0.003 0.000 0.304 36 T C -0.455 174.229 174.700 -0.027 0.000 1.038 36 T CA -0.309 61.685 62.100 -0.176 0.000 1.007 36 T CB 1.864 70.644 68.868 -0.145 0.000 1.055 36 T HN 0.521 nan 8.240 nan 0.000 0.451 37 V N 4.413 124.367 119.914 0.067 0.000 2.572 37 V HA 0.200 4.319 4.120 -0.003 0.000 0.291 37 V C 0.622 176.653 176.094 -0.105 0.000 1.039 37 V CA -0.525 61.725 62.300 -0.082 0.000 1.055 37 V CB 0.276 32.084 31.823 -0.026 0.000 0.969 37 V HN 0.707 nan 8.190 nan 0.000 0.482 38 L N 4.591 125.738 121.223 -0.128 0.000 2.453 38 L HA 0.092 4.430 4.340 -0.003 0.000 0.272 38 L C 1.731 178.518 176.870 -0.138 0.000 1.182 38 L CA 0.198 54.972 54.840 -0.110 0.000 0.858 38 L CB 1.099 43.105 42.059 -0.089 0.000 1.120 38 L HN 0.932 nan 8.230 nan 0.000 0.474 39 S N -0.141 115.493 115.700 -0.110 0.000 2.428 39 S HA -0.093 4.375 4.470 -0.003 0.000 0.230 39 S C 1.113 175.644 174.600 -0.114 0.000 1.014 39 S CA 0.698 58.828 58.200 -0.116 0.000 0.957 39 S CB 0.142 63.294 63.200 -0.080 0.000 0.784 39 S HN 0.622 nan 8.310 nan 0.000 0.499 40 S N 0.111 115.756 115.700 -0.091 0.000 2.828 40 S HA 0.485 4.953 4.470 -0.003 0.000 0.240 40 S C 0.079 174.644 174.600 -0.059 0.000 0.912 40 S CA -0.245 57.910 58.200 -0.073 0.000 1.100 40 S CB 0.219 63.386 63.200 -0.054 0.000 1.271 40 S HN 0.480 nan 8.310 nan 0.000 0.476 41 S N 0.180 115.841 115.700 -0.066 0.000 3.651 41 S HA 0.777 5.245 4.470 -0.003 0.000 0.201 41 S C 1.183 175.760 174.600 -0.038 0.000 1.028 41 S CA 0.342 58.516 58.200 -0.043 0.000 1.564 41 S CB -0.120 63.058 63.200 -0.036 0.000 0.787 41 S HN 0.618 nan 8.310 nan 0.000 0.627 42 G N -0.234 108.554 108.800 -0.019 0.000 2.546 42 G HA2 0.373 4.331 3.960 -0.003 0.000 0.239 42 G HA3 0.373 4.331 3.960 -0.003 0.000 0.239 42 G C 0.506 175.409 174.900 0.004 0.000 1.476 42 G CA 0.595 45.694 45.100 -0.001 0.000 1.064 42 G HN 0.830 nan 8.290 nan 0.000 0.561 43 T N -2.899 111.687 114.554 0.053 0.000 3.043 43 T HA 0.414 4.762 4.350 -0.003 0.000 0.272 43 T C 0.635 175.473 174.700 0.229 0.000 0.990 43 T CA -0.275 61.911 62.100 0.144 0.000 0.897 43 T CB 0.183 69.120 68.868 0.114 0.000 1.111 43 T HN 0.376 nan 8.240 nan 0.000 0.529 44 R N 0.725 121.301 120.500 0.127 0.000 2.725 44 R HA 0.729 5.067 4.340 -0.003 0.000 0.277 44 R C -1.540 174.832 176.300 0.120 0.000 0.987 44 R CA -0.971 55.148 56.100 0.031 0.000 0.901 44 R CB 2.024 32.276 30.300 -0.081 0.000 1.207 44 R HN 0.381 nan 8.270 nan 0.000 0.463 45 F N -0.723 119.137 119.950 -0.150 0.000 2.643 45 F HA 0.938 5.463 4.527 -0.002 0.000 0.314 45 F C -1.533 174.124 175.800 -0.238 0.000 1.096 45 F CA -1.175 56.729 58.000 -0.160 0.000 0.953 45 F CB 1.854 40.763 39.000 -0.152 0.000 1.345 45 F HN 0.597 nan 8.300 nan 0.000 0.468 46 A N 1.277 124.053 122.820 -0.075 0.000 2.515 46 A HA 0.762 5.080 4.320 -0.003 0.000 0.298 46 A C -2.022 175.543 177.584 -0.031 0.000 1.059 46 A CA -0.853 51.039 52.037 -0.242 0.000 0.698 46 A CB 1.731 20.628 19.000 -0.171 0.000 1.289 46 A HN 0.885 nan 8.150 nan 0.000 0.404 47 V N 2.855 122.717 119.914 -0.087 0.000 2.384 47 V HA 0.425 4.543 4.120 -0.003 0.000 0.287 47 V C -0.730 175.173 176.094 -0.317 0.000 1.020 47 V CA -0.854 61.361 62.300 -0.141 0.000 0.850 47 V CB 1.516 33.294 31.823 -0.074 0.000 0.987 47 V HN 0.808 nan 8.190 nan 0.000 0.436 48 N N 3.813 122.318 118.700 -0.325 0.000 2.372 48 N HA 0.531 5.269 4.740 -0.003 0.000 0.285 48 N C -1.167 174.086 175.510 -0.429 0.000 1.008 48 N CA -0.304 52.611 53.050 -0.224 0.000 0.880 48 N CB 1.875 40.354 38.487 -0.012 0.000 1.239 48 N HN 0.449 nan 8.380 nan 0.000 0.484 49 F N 2.026 121.899 119.950 -0.129 0.000 2.391 49 F HA 0.300 4.825 4.527 -0.003 0.000 0.359 49 F C 0.931 176.762 175.800 0.053 0.000 1.122 49 F CA -0.510 57.477 58.000 -0.021 0.000 1.120 49 F CB 0.945 39.958 39.000 0.021 0.000 1.142 49 F HN 0.303 nan 8.300 nan 0.000 0.483 50 Q N 0.697 120.575 119.800 0.130 0.000 2.553 50 Q HA 0.610 4.948 4.340 -0.003 0.000 0.293 50 Q C -1.466 174.535 176.000 0.002 0.000 1.038 50 Q CA -1.176 54.660 55.803 0.056 0.000 0.777 50 Q CB 2.040 30.769 28.738 -0.015 0.000 1.487 50 Q HN 0.337 nan 8.270 nan 0.000 0.426 51 T N 1.381 115.915 114.554 -0.034 0.000 2.743 51 T HA 0.589 4.938 4.350 -0.003 0.000 0.292 51 T C 0.307 174.922 174.700 -0.142 0.000 0.972 51 T CA 0.579 62.632 62.100 -0.078 0.000 0.967 51 T CB 0.525 69.358 68.868 -0.058 0.000 0.926 51 T HN 0.999 nan 8.240 nan 0.000 0.459 52 G N 2.574 111.225 108.800 -0.248 0.000 2.641 52 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.254 52 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.254 52 G C 0.058 174.690 174.900 -0.446 0.000 1.315 52 G CA -0.178 44.687 45.100 -0.393 0.000 0.907 52 G HN 0.603 nan 8.290 nan 0.000 0.572 53 F N 1.322 121.242 119.950 -0.050 0.000 2.695 53 F HA 0.241 4.767 4.527 -0.003 0.000 0.303 53 F C 2.698 178.464 175.800 -0.056 0.000 1.091 53 F CA 1.042 59.004 58.000 -0.063 0.000 1.300 53 F CB 0.331 39.290 39.000 -0.068 0.000 1.071 53 F HN 0.586 nan 8.300 nan 0.000 0.578 54 S N 0.125 115.872 115.700 0.078 0.000 2.382 54 S HA 0.043 4.511 4.470 -0.003 0.000 0.228 54 S C 2.146 176.746 174.600 0.000 0.000 1.027 54 S CA 1.316 59.535 58.200 0.031 0.000 0.991 54 S CB -0.625 62.574 63.200 -0.003 0.000 0.823 54 S HN 0.584 nan 8.310 nan 0.000 0.469 55 G N 1.163 109.949 108.800 -0.023 0.000 2.176 55 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 55 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 55 G C 0.723 175.545 174.900 -0.130 0.000 0.979 55 G CA 0.396 45.464 45.100 -0.053 0.000 0.641 55 G HN 0.520 nan 8.290 nan 0.000 0.530 56 N N 0.905 119.531 118.700 -0.124 0.000 2.416 56 N HA 0.091 4.829 4.740 -0.003 0.000 0.177 56 N C -0.100 175.292 175.510 -0.197 0.000 1.036 56 N CA 0.944 53.892 53.050 -0.171 0.000 0.901 56 N CB 0.232 38.652 38.487 -0.113 0.000 0.976 56 N HN 0.516 nan 8.380 nan 0.000 0.444 57 D N 0.804 121.119 120.400 -0.141 0.000 2.404 57 D HA 0.290 4.929 4.640 -0.003 0.000 0.267 57 D C -0.391 175.872 176.300 -0.062 0.000 1.194 57 D CA -0.120 53.818 54.000 -0.103 0.000 0.910 57 D CB 1.335 42.096 40.800 -0.066 0.000 1.090 57 D HN 0.025 nan 8.370 nan 0.000 0.511 58 I N 1.732 122.258 120.570 -0.074 0.000 2.359 58 I HA 0.217 4.385 4.170 -0.003 0.000 0.284 58 I C 1.491 177.704 176.117 0.159 0.000 1.018 58 I CA -0.474 60.847 61.300 0.035 0.000 1.173 58 I CB 1.863 39.869 38.000 0.009 0.000 1.326 58 I HN 0.248 nan 8.210 nan 0.000 0.462 59 A N 6.736 129.703 122.820 0.246 0.000 1.933 59 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 59 A C 0.587 178.484 177.584 0.523 0.000 1.175 59 A CA 1.627 53.889 52.037 0.374 0.000 0.628 59 A CB 0.088 19.346 19.000 0.430 0.000 0.814 59 A HN 0.561 nan 8.150 nan 0.000 0.444 60 F N -0.542 119.533 119.950 0.208 0.000 2.730 60 F HA 0.472 4.998 4.527 -0.002 0.000 0.335 60 F C -1.161 174.687 175.800 0.081 0.000 1.212 60 F CA -1.961 56.033 58.000 -0.010 0.000 1.016 60 F CB 0.707 39.433 39.000 -0.456 0.000 1.290 60 F HN 0.216 nan 8.300 nan 0.000 0.495 61 H N 6.430 125.543 119.070 0.071 0.000 2.556 61 H HA 0.448 5.002 4.556 -0.003 0.000 0.310 61 H C -1.798 173.346 175.328 -0.306 0.000 1.057 61 H CA -0.537 55.469 56.048 -0.069 0.000 1.264 61 H CB 0.818 30.729 29.762 0.248 0.000 1.404 61 H HN 0.465 nan 8.280 nan 0.000 0.462 62 F N 5.821 125.251 119.950 -0.867 0.000 2.375 62 F HA 0.324 4.849 4.527 -0.003 0.000 0.361 62 F C -0.928 174.424 175.800 -0.746 0.000 1.117 62 F CA -0.765 56.797 58.000 -0.731 0.000 1.037 62 F CB 0.591 39.236 39.000 -0.592 0.000 1.192 62 F HN 0.616 nan 8.300 nan 0.000 0.452 63 N N 7.775 125.747 118.700 -1.214 0.000 2.716 63 N HA 0.437 5.175 4.740 -0.003 0.000 0.253 63 N C -3.151 171.729 175.510 -1.051 0.000 1.170 63 N CA -2.355 50.039 53.050 -1.094 0.000 0.807 63 N CB 1.275 39.170 38.487 -0.986 0.000 1.183 63 N HN 0.130 nan 8.380 nan 0.000 0.524 64 P HA 0.189 nan 4.420 nan 0.000 0.271 64 P C -0.858 175.916 177.300 -0.877 0.000 1.216 64 P CA 0.186 62.632 63.100 -1.090 0.000 0.771 64 P CB 0.563 31.484 31.700 -1.298 0.000 0.864 65 R N 2.820 122.797 120.500 -0.872 0.000 2.451 65 R HA 0.355 4.693 4.340 -0.003 0.000 0.307 65 R C -0.645 175.283 176.300 -0.620 0.000 0.965 65 R CA -0.525 55.154 56.100 -0.700 0.000 0.865 65 R CB 0.875 30.623 30.300 -0.920 0.000 1.174 65 R HN 0.394 nan 8.270 nan 0.000 0.455 66 F N 2.476 122.302 119.950 -0.206 0.000 2.669 66 F HA 0.203 4.729 4.527 -0.002 0.000 0.353 66 F C 0.291 176.060 175.800 -0.051 0.000 1.192 66 F CA 0.169 58.114 58.000 -0.091 0.000 1.317 66 F CB 0.163 39.137 39.000 -0.043 0.000 1.652 66 F HN 0.305 nan 8.300 nan 0.000 0.608 67 E N -0.454 119.771 120.200 0.040 0.000 2.383 67 E HA 0.209 4.557 4.350 -0.003 0.000 0.275 67 E C -0.752 175.965 176.600 0.195 0.000 0.918 67 E CA -1.009 55.455 56.400 0.107 0.000 0.764 67 E CB 1.545 31.296 29.700 0.085 0.000 1.252 67 E HN 0.101 nan 8.360 nan 0.000 0.449 68 D N 1.072 121.566 120.400 0.156 0.000 2.708 68 D HA -0.219 4.419 4.640 -0.003 0.000 0.236 68 D C 0.796 177.171 176.300 0.125 0.000 1.146 68 D CA 1.760 55.837 54.000 0.128 0.000 0.662 68 D CB -1.210 39.657 40.800 0.113 0.000 1.059 68 D HN 0.979 nan 8.370 nan 0.000 0.428 69 G N -1.247 107.623 108.800 0.117 0.000 2.176 69 G HA2 0.093 4.051 3.960 -0.003 0.000 0.253 69 G HA3 0.093 4.051 3.960 -0.003 0.000 0.253 69 G C 0.663 175.633 174.900 0.117 0.000 0.979 69 G CA 0.684 45.847 45.100 0.104 0.000 0.641 69 G HN 1.660 nan 8.290 nan 0.000 0.530 70 G N -1.217 107.664 108.800 0.135 0.000 3.338 70 G HA2 0.531 4.490 3.960 -0.003 0.000 0.686 70 G HA3 0.531 4.490 3.960 -0.003 0.000 0.686 70 G C -0.453 174.517 174.900 0.116 0.000 1.053 70 G CA 0.182 45.294 45.100 0.021 0.000 0.852 70 G HN 2.228 nan 8.290 nan 0.000 0.545 71 Y N -1.429 118.768 120.300 -0.172 0.000 2.689 71 Y HA 0.796 5.344 4.550 -0.003 0.000 0.333 71 Y C -0.815 174.957 175.900 -0.215 0.000 1.208 71 Y CA -1.679 56.344 58.100 -0.129 0.000 1.055 71 Y CB 1.173 39.584 38.460 -0.081 0.000 1.304 71 Y HN 0.791 nan 8.280 nan 0.000 0.455 72 V N 2.398 122.272 119.914 -0.066 0.000 2.588 72 V HA 0.545 4.663 4.120 -0.003 0.000 0.304 72 V C -0.725 175.280 176.094 -0.147 0.000 1.042 72 V CA -0.878 61.257 62.300 -0.276 0.000 0.877 72 V CB 1.576 33.321 31.823 -0.129 0.000 0.996 72 V HN 0.724 nan 8.190 nan 0.000 0.425 73 V N 3.518 123.251 119.914 -0.301 0.000 2.481 73 V HA 0.419 4.538 4.120 -0.003 0.000 0.286 73 V C -0.144 175.837 176.094 -0.188 0.000 1.042 73 V CA -0.272 61.940 62.300 -0.147 0.000 0.928 73 V CB 1.574 33.307 31.823 -0.150 0.000 0.986 73 V HN 1.006 nan 8.190 nan 0.000 0.462 74 C N 5.049 124.361 119.300 0.020 0.000 2.408 74 C HA 0.767 5.225 4.460 -0.003 0.000 0.321 74 C C 0.139 175.258 174.990 0.215 0.000 1.245 74 C CA -0.618 58.464 59.018 0.108 0.000 1.523 74 C CB 0.899 28.797 27.740 0.263 0.000 2.178 74 C HN 0.958 nan 8.230 nan 0.000 0.488 75 N N 0.236 119.074 118.700 0.229 0.000 3.106 75 N HA 0.589 5.327 4.740 -0.003 0.000 0.253 75 N C -1.505 174.361 175.510 0.593 0.000 1.506 75 N CA -0.197 53.128 53.050 0.459 0.000 0.876 75 N CB 2.222 40.932 38.487 0.372 0.000 1.452 75 N HN 0.580 nan 8.380 nan 0.000 0.542 76 T N 0.698 115.634 114.554 0.636 0.000 2.886 76 T HA 0.494 4.842 4.350 -0.003 0.000 0.292 76 T C -0.722 174.142 174.700 0.274 0.000 1.012 76 T CA -0.517 61.870 62.100 0.477 0.000 0.982 76 T CB 1.532 70.665 68.868 0.441 0.000 1.018 76 T HN 0.386 nan 8.240 nan 0.000 0.451 77 R N 2.048 122.487 120.500 -0.101 0.000 2.445 77 R HA 0.506 4.844 4.340 -0.003 0.000 0.308 77 R C -1.016 175.143 176.300 -0.236 0.000 0.961 77 R CA -0.549 55.248 56.100 -0.505 0.000 0.862 77 R CB 0.908 30.450 30.300 -1.264 0.000 1.144 77 R HN 0.616 nan 8.270 nan 0.000 0.447 78 Q N 2.736 122.430 119.800 -0.177 0.000 2.323 78 Q HA 0.259 4.598 4.340 -0.003 0.000 0.271 78 Q C -0.705 175.229 176.000 -0.109 0.000 1.048 78 Q CA -0.940 54.806 55.803 -0.096 0.000 0.792 78 Q CB 2.141 30.864 28.738 -0.024 0.000 1.280 78 Q HN 0.760 nan 8.270 nan 0.000 0.441 79 N N 0.970 119.613 118.700 -0.096 0.000 2.708 79 N HA -0.256 4.483 4.740 -0.003 0.000 0.249 79 N C 0.486 175.931 175.510 -0.107 0.000 1.097 79 N CA 1.149 54.150 53.050 -0.082 0.000 0.710 79 N CB -1.342 37.114 38.487 -0.051 0.000 1.032 79 N HN 1.171 nan 8.380 nan 0.000 0.551 80 G N -1.029 107.669 108.800 -0.170 0.000 2.153 80 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.252 80 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.252 80 G C 0.022 174.784 174.900 -0.230 0.000 0.994 80 G CA 0.809 45.785 45.100 -0.208 0.000 0.698 80 G HN 1.453 nan 8.290 nan 0.000 0.521 81 S N -1.122 114.440 115.700 -0.230 0.000 2.500 81 S HA 0.681 5.150 4.470 -0.003 0.000 0.301 81 S C -0.384 174.105 174.600 -0.185 0.000 1.092 81 S CA -0.998 57.105 58.200 -0.162 0.000 1.030 81 S CB 1.530 64.707 63.200 -0.037 0.000 1.031 81 S HN 0.448 nan 8.310 nan 0.000 0.483 82 W N 2.038 123.344 121.300 0.011 0.000 2.238 82 W HA 0.544 5.202 4.660 -0.003 0.000 0.321 82 W C 1.193 177.741 176.519 0.049 0.000 1.293 82 W CA -0.112 57.246 57.345 0.022 0.000 1.204 82 W CB 0.845 30.307 29.460 0.003 0.000 1.167 82 W HN 1.089 nan 8.180 nan 0.000 0.553 83 G N 3.174 112.197 108.800 0.372 0.000 2.494 83 G HA2 0.403 4.361 3.960 -0.003 0.000 0.270 83 G HA3 0.403 4.361 3.960 -0.003 0.000 0.270 83 G C -2.433 172.611 174.900 0.240 0.000 1.423 83 G CA -1.109 44.145 45.100 0.257 0.000 1.055 83 G HN 0.257 nan 8.290 nan 0.000 0.536 84 P HA 0.206 nan 4.420 nan 0.000 0.282 84 P C -0.428 176.981 177.300 0.182 0.000 1.274 84 P CA -0.067 63.124 63.100 0.152 0.000 0.770 84 P CB 0.991 32.759 31.700 0.114 0.000 0.867 85 E N 2.511 122.797 120.200 0.145 0.000 2.384 85 E HA 0.045 4.394 4.350 -0.003 0.000 0.266 85 E C -0.082 176.607 176.600 0.150 0.000 1.012 85 E CA 0.135 56.621 56.400 0.145 0.000 0.901 85 E CB 0.590 30.332 29.700 0.071 0.000 0.967 85 E HN 0.441 nan 8.360 nan 0.000 0.435 86 E N 2.989 123.311 120.200 0.203 0.000 2.156 86 E HA 0.291 4.639 4.350 -0.003 0.000 0.279 86 E C -0.452 176.221 176.600 0.122 0.000 0.965 86 E CA -0.352 56.150 56.400 0.170 0.000 0.789 86 E CB 1.358 31.206 29.700 0.248 0.000 1.098 86 E HN 0.188 nan 8.360 nan 0.000 0.397 87 R N 2.317 122.863 120.500 0.076 0.000 2.637 87 R HA 0.423 4.762 4.340 -0.003 0.000 0.291 87 R C -0.592 175.738 176.300 0.049 0.000 0.963 87 R CA -0.873 55.272 56.100 0.075 0.000 0.901 87 R CB 1.942 32.265 30.300 0.040 0.000 1.160 87 R HN 0.253 nan 8.270 nan 0.000 0.457 88 K N 0.707 121.151 120.400 0.073 0.000 2.463 88 K HA 0.151 4.469 4.320 -0.003 0.000 0.255 88 K C 0.012 176.702 176.600 0.150 0.000 0.942 88 K CA -0.419 55.899 56.287 0.052 0.000 0.814 88 K CB 1.466 33.916 32.500 -0.082 0.000 1.122 88 K HN 0.649 nan 8.250 nan 0.000 0.425 89 T N 0.758 115.388 114.554 0.127 0.000 3.406 89 T HA 0.067 4.416 4.350 -0.003 0.000 0.244 89 T C -0.082 174.747 174.700 0.215 0.000 0.949 89 T CA -0.273 61.916 62.100 0.148 0.000 0.926 89 T CB -0.620 68.282 68.868 0.058 0.000 1.089 89 T HN 0.601 nan 8.240 nan 0.000 0.604 90 H N 0.773 119.934 119.070 0.152 0.000 2.547 90 H HA 0.556 5.110 4.556 -0.003 0.000 0.342 90 H C -1.151 174.262 175.328 0.141 0.000 1.048 90 H CA -1.297 54.843 56.048 0.154 0.000 1.204 90 H CB 1.554 31.443 29.762 0.212 0.000 1.493 90 H HN 0.230 nan 8.280 nan 0.000 0.511 91 M N 8.584 128.095 119.600 -0.148 0.000 2.080 91 M HA 0.279 4.758 4.480 -0.003 0.000 0.350 91 M C -2.308 173.657 176.300 -0.558 0.000 1.143 91 M CA -2.584 52.497 55.300 -0.365 0.000 1.064 91 M CB 1.038 33.491 32.600 -0.245 0.000 1.429 91 M HN 0.434 nan 8.290 nan 0.000 0.418 92 P HA 0.139 nan 4.420 nan 0.000 0.255 92 P C -0.758 176.104 177.300 -0.731 0.000 1.248 92 P CA 0.388 62.952 63.100 -0.894 0.000 0.807 92 P CB -0.093 30.823 31.700 -1.308 0.000 1.150 93 F N 0.168 119.984 119.950 -0.223 0.000 2.450 93 F HA 0.539 5.064 4.527 -0.003 0.000 0.328 93 F C 0.865 176.801 175.800 0.226 0.000 1.068 93 F CA -0.601 57.411 58.000 0.019 0.000 1.007 93 F CB 1.138 40.191 39.000 0.087 0.000 1.251 93 F HN -0.318 nan 8.300 nan 0.000 0.492 94 Q N 0.704 120.778 119.800 0.455 0.000 2.331 94 Q HA 0.306 4.645 4.340 -0.003 0.000 0.272 94 Q C -1.200 174.869 176.000 0.115 0.000 1.062 94 Q CA -1.179 54.808 55.803 0.307 0.000 0.806 94 Q CB 2.842 31.678 28.738 0.163 0.000 1.312 94 Q HN 0.453 nan 8.270 nan 0.000 0.431 95 K N 0.418 120.715 120.400 -0.170 0.000 2.489 95 K HA 0.121 4.440 4.320 -0.003 0.000 0.278 95 K C 0.887 177.417 176.600 -0.118 0.000 1.000 95 K CA 1.222 57.325 56.287 -0.307 0.000 1.012 95 K CB 0.239 32.478 32.500 -0.436 0.000 0.903 95 K HN 0.957 nan 8.250 nan 0.000 0.485 96 G N 2.135 110.877 108.800 -0.097 0.000 2.184 96 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.264 96 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.264 96 G C 0.043 174.934 174.900 -0.015 0.000 0.975 96 G CA 0.022 45.090 45.100 -0.054 0.000 0.642 96 G HN 0.414 nan 8.290 nan 0.000 0.536 97 M N 1.316 120.934 119.600 0.030 0.000 2.436 97 M HA 0.422 4.900 4.480 -0.003 0.000 0.331 97 M C -2.259 174.102 176.300 0.101 0.000 1.135 97 M CA -2.576 52.762 55.300 0.063 0.000 0.987 97 M CB 1.316 33.971 32.600 0.092 0.000 1.687 97 M HN -0.044 nan 8.290 nan 0.000 0.445 98 P HA 0.387 nan 4.420 nan 0.000 0.272 98 P C -1.276 176.084 177.300 0.101 0.000 1.230 98 P CA -0.017 63.058 63.100 -0.042 0.000 0.788 98 P CB 0.365 32.010 31.700 -0.092 0.000 0.949 99 F N -2.073 117.885 119.950 0.014 0.000 2.631 99 F HA 0.582 5.108 4.527 -0.002 0.000 0.308 99 F C -1.332 174.472 175.800 0.008 0.000 1.097 99 F CA -1.144 56.897 58.000 0.068 0.000 0.952 99 F CB 1.522 40.699 39.000 0.293 0.000 1.307 99 F HN 0.096 nan 8.300 nan 0.000 0.450 100 D N 2.666 123.194 120.400 0.214 0.000 2.425 100 D HA 0.394 5.032 4.640 -0.003 0.000 0.240 100 D C -1.896 174.538 176.300 0.222 0.000 1.080 100 D CA -0.234 53.834 54.000 0.113 0.000 0.836 100 D CB 2.130 42.944 40.800 0.024 0.000 1.125 100 D HN 0.642 nan 8.370 nan 0.000 0.525 101 L N 5.035 126.421 121.223 0.271 0.000 2.305 101 L HA 0.417 4.756 4.340 -0.003 0.000 0.284 101 L C -1.382 175.465 176.870 -0.037 0.000 1.013 101 L CA -0.684 54.222 54.840 0.109 0.000 0.819 101 L CB 1.264 43.471 42.059 0.246 0.000 1.227 101 L HN 0.442 nan 8.230 nan 0.000 0.417 102 C N 5.729 124.917 119.300 -0.186 0.000 2.340 102 C HA 0.646 5.104 4.460 -0.003 0.000 0.323 102 C C -0.735 174.120 174.990 -0.224 0.000 1.260 102 C CA -0.725 58.245 59.018 -0.080 0.000 1.464 102 C CB -0.233 27.508 27.740 0.001 0.000 2.156 102 C HN 0.687 nan 8.230 nan 0.000 0.476 103 F N 5.898 125.925 119.950 0.128 0.000 2.427 103 F HA 0.588 5.113 4.527 -0.003 0.000 0.346 103 F C 0.005 175.890 175.800 0.141 0.000 1.120 103 F CA -0.666 57.426 58.000 0.154 0.000 1.033 103 F CB 1.344 40.463 39.000 0.198 0.000 1.126 103 F HN 0.374 nan 8.300 nan 0.000 0.462 104 L N 5.107 126.483 121.223 0.255 0.000 2.305 104 L HA 0.615 4.953 4.340 -0.003 0.000 0.284 104 L C -0.922 175.976 176.870 0.045 0.000 1.013 104 L CA -0.635 54.282 54.840 0.129 0.000 0.819 104 L CB 1.336 43.428 42.059 0.056 0.000 1.227 104 L HN 0.347 nan 8.230 nan 0.000 0.417 105 V N 6.030 125.900 119.914 -0.073 0.000 2.427 105 V HA 0.350 4.468 4.120 -0.003 0.000 0.268 105 V C 0.298 176.188 176.094 -0.339 0.000 1.046 105 V CA -0.321 61.751 62.300 -0.380 0.000 0.970 105 V CB 0.421 31.949 31.823 -0.491 0.000 1.001 105 V HN 0.812 nan 8.190 nan 0.000 0.476 106 Q N 2.459 122.055 119.800 -0.340 0.000 2.418 106 Q HA 0.371 4.710 4.340 -0.003 0.000 0.276 106 Q C 1.290 177.213 176.000 -0.128 0.000 1.081 106 Q CA -0.209 55.476 55.803 -0.197 0.000 0.864 106 Q CB 1.854 30.519 28.738 -0.122 0.000 1.384 106 Q HN 0.764 nan 8.270 nan 0.000 0.467 107 S N -0.162 115.536 115.700 -0.002 0.000 2.370 107 S HA -0.202 4.267 4.470 -0.003 0.000 0.226 107 S C 1.742 176.514 174.600 0.286 0.000 1.033 107 S CA 1.961 60.249 58.200 0.147 0.000 1.011 107 S CB -0.320 62.951 63.200 0.118 0.000 0.852 107 S HN 0.681 nan 8.310 nan 0.000 0.457 108 S N 1.172 116.990 115.700 0.197 0.000 2.526 108 S HA 0.255 4.723 4.470 -0.003 0.000 0.220 108 S C -0.115 174.544 174.600 0.097 0.000 1.017 108 S CA 0.061 58.417 58.200 0.259 0.000 0.930 108 S CB -0.123 63.211 63.200 0.223 0.000 0.856 108 S HN 0.731 nan 8.310 nan 0.000 0.497 109 D N -0.323 119.885 120.400 -0.319 0.000 2.639 109 D HA 0.394 5.032 4.640 -0.003 0.000 0.271 109 D C -1.340 174.504 176.300 -0.759 0.000 1.254 109 D CA -0.822 52.761 54.000 -0.694 0.000 0.810 109 D CB -0.112 40.378 40.800 -0.516 0.000 1.351 109 D HN 0.069 nan 8.370 nan 0.000 0.427 110 F N 0.170 119.788 119.950 -0.553 0.000 2.394 110 F HA 0.381 4.907 4.527 -0.003 0.000 0.340 110 F C 1.074 176.766 175.800 -0.179 0.000 1.105 110 F CA -0.346 57.503 58.000 -0.253 0.000 1.124 110 F CB 1.299 40.185 39.000 -0.189 0.000 1.145 110 F HN -0.182 nan 8.300 nan 0.000 0.505 111 K N 3.015 123.468 120.400 0.090 0.000 2.206 111 K HA 0.569 4.887 4.320 -0.003 0.000 0.264 111 K C -1.146 175.499 176.600 0.075 0.000 0.967 111 K CA -0.654 55.656 56.287 0.039 0.000 0.844 111 K CB 2.328 34.822 32.500 -0.009 0.000 1.099 111 K HN 0.323 nan 8.250 nan 0.000 0.441 112 V N 4.868 124.796 119.914 0.023 0.000 2.378 112 V HA 0.337 4.455 4.120 -0.003 0.000 0.288 112 V C -0.229 175.817 176.094 -0.079 0.000 1.016 112 V CA -0.839 61.381 62.300 -0.133 0.000 0.840 112 V CB 1.395 33.118 31.823 -0.166 0.000 0.994 112 V HN 0.646 nan 8.190 nan 0.000 0.431 113 M N 5.173 124.686 119.600 -0.145 0.000 2.300 113 M HA 0.603 5.081 4.480 -0.003 0.000 0.348 113 M C -0.698 175.532 176.300 -0.117 0.000 1.151 113 M CA -0.743 54.516 55.300 -0.068 0.000 1.046 113 M CB 1.520 34.094 32.600 -0.044 0.000 1.647 113 M HN 0.285 nan 8.290 nan 0.000 0.451 114 V N 4.066 123.921 119.914 -0.097 0.000 2.409 114 V HA 0.309 4.427 4.120 -0.003 0.000 0.291 114 V C 0.195 176.212 176.094 -0.128 0.000 1.020 114 V CA -0.793 61.392 62.300 -0.192 0.000 0.848 114 V CB 1.315 32.817 31.823 -0.536 0.000 0.990 114 V HN 0.959 nan 8.190 nan 0.000 0.430 115 N N 4.245 122.915 118.700 -0.051 0.000 2.716 115 N HA -0.233 4.506 4.740 -0.003 0.000 0.250 115 N C 1.185 176.687 175.510 -0.013 0.000 1.033 115 N CA 1.427 54.467 53.050 -0.017 0.000 0.727 115 N CB -1.014 37.456 38.487 -0.028 0.000 0.950 115 N HN 1.533 nan 8.380 nan 0.000 0.541 116 G N -1.844 106.952 108.800 -0.008 0.000 2.199 116 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.254 116 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.254 116 G C -0.096 174.806 174.900 0.003 0.000 0.982 116 G CA 0.372 45.473 45.100 0.002 0.000 0.632 116 G HN 0.399 nan 8.290 nan 0.000 0.529 117 I N 1.222 121.792 120.570 -0.000 0.000 2.378 117 I HA 0.464 4.632 4.170 -0.003 0.000 0.291 117 I C 0.602 176.745 176.117 0.044 0.000 0.992 117 I CA -1.671 59.641 61.300 0.020 0.000 1.154 117 I CB 1.239 39.255 38.000 0.027 0.000 1.315 117 I HN 0.156 nan 8.210 nan 0.000 0.448 118 L N 6.184 127.435 121.223 0.047 0.000 2.667 118 L HA -0.101 4.237 4.340 -0.003 0.000 0.278 118 L C 0.231 177.185 176.870 0.140 0.000 1.217 118 L CA 1.042 55.918 54.840 0.061 0.000 0.935 118 L CB -0.090 41.986 42.059 0.027 0.000 1.193 118 L HN 0.571 nan 8.230 nan 0.000 0.493 119 F N 6.260 126.198 119.950 -0.020 0.000 2.479 119 F HA 0.379 4.904 4.527 -0.002 0.000 0.280 119 F C 0.294 176.127 175.800 0.055 0.000 0.982 119 F CA 0.881 58.891 58.000 0.016 0.000 1.276 119 F CB 0.301 39.294 39.000 -0.011 0.000 1.137 119 F HN 0.299 nan 8.300 nan 0.000 0.660 120 V N 0.195 120.022 119.914 -0.146 0.000 3.159 120 V HA 0.659 4.777 4.120 -0.003 0.000 0.308 120 V C -1.407 174.654 176.094 -0.055 0.000 1.190 120 V CA -0.833 61.343 62.300 -0.207 0.000 1.037 120 V CB 1.292 32.989 31.823 -0.210 0.000 1.060 120 V HN 0.462 nan 8.190 nan 0.000 0.437 121 Q N 1.158 120.898 119.800 -0.100 0.000 2.378 121 Q HA 0.774 5.113 4.340 -0.003 0.000 0.276 121 Q C -1.528 174.402 176.000 -0.116 0.000 1.083 121 Q CA -0.750 54.970 55.803 -0.138 0.000 0.856 121 Q CB 2.118 30.681 28.738 -0.290 0.000 1.383 121 Q HN 1.028 nan 8.270 nan 0.000 0.458 122 Y N 0.858 120.929 120.300 -0.383 0.000 2.330 122 Y HA 0.493 5.042 4.550 -0.003 0.000 0.324 122 Y C -1.772 173.895 175.900 -0.388 0.000 1.093 122 Y CA -1.501 56.358 58.100 -0.401 0.000 1.103 122 Y CB 1.125 39.167 38.460 -0.697 0.000 1.183 122 Y HN 0.696 nan 8.280 nan 0.000 0.433 123 F N 5.053 124.701 119.950 -0.504 0.000 2.529 123 F HA 0.156 4.682 4.527 -0.003 0.000 0.365 123 F C 0.893 176.468 175.800 -0.375 0.000 1.102 123 F CA 0.062 57.821 58.000 -0.402 0.000 1.271 123 F CB 0.294 39.130 39.000 -0.274 0.000 1.120 123 F HN 0.422 nan 8.300 nan 0.000 0.579 124 H N 4.580 123.748 119.070 0.165 0.000 3.070 124 H HA 0.080 4.634 4.556 -0.003 0.000 0.313 124 H C 1.008 176.419 175.328 0.137 0.000 0.997 124 H CA 0.592 56.761 56.048 0.201 0.000 1.438 124 H CB 0.603 30.496 29.762 0.217 0.000 1.455 124 H HN 0.632 nan 8.280 nan 0.000 0.575 125 R N 2.019 122.692 120.500 0.290 0.000 2.225 125 R HA 0.111 4.449 4.340 -0.003 0.000 0.194 125 R C 0.467 176.873 176.300 0.176 0.000 0.957 125 R CA 0.355 56.568 56.100 0.187 0.000 1.042 125 R CB 0.766 31.181 30.300 0.191 0.000 1.004 125 R HN 0.410 nan 8.270 nan 0.000 0.509 126 V N -1.414 118.632 119.914 0.220 0.000 3.001 126 V HA 0.544 4.662 4.120 -0.003 0.000 0.314 126 V C -2.780 173.370 176.094 0.093 0.000 1.099 126 V CA -3.118 59.261 62.300 0.132 0.000 0.989 126 V CB 1.899 33.791 31.823 0.116 0.000 1.040 126 V HN -0.141 nan 8.190 nan 0.000 0.434 127 P HA 0.132 nan 4.420 nan 0.000 0.257 127 P C 0.571 177.734 177.300 -0.229 0.000 1.189 127 P CA 0.177 63.178 63.100 -0.165 0.000 0.780 127 P CB -0.179 31.397 31.700 -0.206 0.000 0.772 128 F N 3.133 122.972 119.950 -0.185 0.000 2.202 128 F HA -0.248 4.278 4.527 -0.003 0.000 0.301 128 F C 2.177 177.935 175.800 -0.070 0.000 1.082 128 F CA 1.168 59.071 58.000 -0.162 0.000 1.313 128 F CB -1.419 37.307 39.000 -0.457 0.000 1.024 128 F HN 0.455 nan 8.300 nan 0.000 0.495 129 H N 1.281 120.082 119.070 -0.449 0.000 2.518 129 H HA 0.001 4.555 4.556 -0.003 0.000 0.289 129 H C 1.384 176.680 175.328 -0.053 0.000 1.051 129 H CA 1.319 57.256 56.048 -0.185 0.000 1.280 129 H CB -0.641 28.925 29.762 -0.325 0.000 1.380 129 H HN 0.411 nan 8.280 nan 0.000 0.566 130 R N 0.939 121.121 120.500 -0.529 0.000 2.276 130 R HA 0.137 4.476 4.340 -0.003 0.000 0.203 130 R C 0.306 176.557 176.300 -0.081 0.000 1.017 130 R CA 0.141 56.054 56.100 -0.313 0.000 1.010 130 R CB 0.424 30.527 30.300 -0.328 0.000 0.900 130 R HN 0.064 nan 8.270 nan 0.000 0.469 131 V N 3.599 123.532 119.914 0.032 0.000 2.508 131 V HA -0.019 4.099 4.120 -0.003 0.000 0.281 131 V C 0.456 176.615 176.094 0.109 0.000 1.041 131 V CA 0.309 62.685 62.300 0.128 0.000 1.016 131 V CB 1.204 33.206 31.823 0.299 0.000 0.984 131 V HN 0.328 nan 8.190 nan 0.000 0.478 132 D N 1.424 121.848 120.400 0.040 0.000 2.539 132 D HA 0.121 4.760 4.640 -0.003 0.000 0.232 132 D C 0.192 176.466 176.300 -0.042 0.000 1.256 132 D CA -0.080 53.919 54.000 -0.002 0.000 0.810 132 D CB 0.715 41.480 40.800 -0.058 0.000 1.090 132 D HN 0.464 nan 8.370 nan 0.000 0.519 133 T N 0.882 115.420 114.554 -0.026 0.000 2.952 133 T HA 0.474 4.823 4.350 -0.003 0.000 0.305 133 T C -0.940 173.735 174.700 -0.042 0.000 1.064 133 T CA -0.631 61.408 62.100 -0.101 0.000 1.008 133 T CB 2.237 70.921 68.868 -0.306 0.000 1.078 133 T HN 0.149 nan 8.240 nan 0.000 0.459 134 I N 2.188 122.728 120.570 -0.049 0.000 2.404 134 I HA 0.640 4.809 4.170 -0.003 0.000 0.293 134 I C -0.675 175.332 176.117 -0.183 0.000 0.992 134 I CA -0.193 60.980 61.300 -0.212 0.000 1.149 134 I CB 1.067 38.977 38.000 -0.149 0.000 1.315 134 I HN 0.552 nan 8.210 nan 0.000 0.446 135 S N 5.735 121.304 115.700 -0.219 0.000 2.513 135 S HA 0.701 5.169 4.470 -0.003 0.000 0.299 135 S C -0.910 173.650 174.600 -0.067 0.000 1.087 135 S CA -0.605 57.528 58.200 -0.112 0.000 1.012 135 S CB 2.173 65.332 63.200 -0.067 0.000 1.044 135 S HN 0.413 nan 8.310 nan 0.000 0.485 136 V N 3.294 123.232 119.914 0.040 0.000 2.656 136 V HA 0.666 4.784 4.120 -0.003 0.000 0.307 136 V C -0.716 175.436 176.094 0.097 0.000 1.051 136 V CA -0.889 61.460 62.300 0.083 0.000 0.893 136 V CB 1.688 33.587 31.823 0.128 0.000 0.999 136 V HN 1.049 nan 8.190 nan 0.000 0.426 137 N N 2.302 121.064 118.700 0.103 0.000 2.732 137 N HA 0.901 5.639 4.740 -0.003 0.000 0.259 137 N C -0.099 175.479 175.510 0.114 0.000 1.402 137 N CA 0.108 53.213 53.050 0.092 0.000 0.829 137 N CB 1.981 40.513 38.487 0.075 0.000 1.495 137 N HN 1.215 nan 8.380 nan 0.000 0.511 138 G N -0.499 108.352 108.800 0.085 0.000 2.466 138 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.218 138 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.218 138 G C -0.817 174.126 174.900 0.072 0.000 1.237 138 G CA -0.161 44.993 45.100 0.090 0.000 0.954 138 G HN 0.971 nan 8.290 nan 0.000 0.580 139 S N 0.329 116.085 115.700 0.094 0.000 3.983 139 S HA 0.526 4.994 4.470 -0.003 0.000 0.194 139 S C -0.056 174.505 174.600 -0.064 0.000 1.464 139 S CA 0.501 58.714 58.200 0.022 0.000 1.021 139 S CB 0.255 63.472 63.200 0.029 0.000 1.424 139 S HN 1.519 nan 8.310 nan 0.000 0.473 140 V N 2.425 122.282 119.914 -0.096 0.000 3.049 140 V HA 0.568 4.687 4.120 -0.003 0.000 0.309 140 V C -1.536 174.493 176.094 -0.108 0.000 1.148 140 V CA -0.927 61.260 62.300 -0.188 0.000 0.990 140 V CB 2.377 33.971 31.823 -0.383 0.000 1.039 140 V HN 0.646 nan 8.190 nan 0.000 0.430 141 Q N 4.907 124.635 119.800 -0.120 0.000 2.348 141 Q HA 0.790 5.128 4.340 -0.003 0.000 0.271 141 Q C -1.764 174.141 176.000 -0.158 0.000 1.067 141 Q CA -0.932 54.804 55.803 -0.112 0.000 0.839 141 Q CB 2.766 31.445 28.738 -0.099 0.000 1.354 141 Q HN 0.679 nan 8.270 nan 0.000 0.447 142 L N 1.521 122.654 121.223 -0.150 0.000 2.329 142 L HA 0.366 4.705 4.340 -0.003 0.000 0.279 142 L C 0.327 177.088 176.870 -0.183 0.000 1.014 142 L CA -0.500 54.224 54.840 -0.194 0.000 0.814 142 L CB 2.135 44.096 42.059 -0.164 0.000 1.257 142 L HN 0.867 nan 8.230 nan 0.000 0.424 143 S N 1.127 116.693 115.700 -0.225 0.000 2.412 143 S HA 0.126 4.594 4.470 -0.003 0.000 0.223 143 S C -0.527 174.080 174.600 0.011 0.000 1.048 143 S CA 0.546 58.678 58.200 -0.115 0.000 0.954 143 S CB 0.301 63.431 63.200 -0.116 0.000 0.840 143 S HN 0.614 nan 8.310 nan 0.000 0.503 144 Y N -1.031 119.196 120.300 -0.123 0.000 2.624 144 Y HA 0.718 5.266 4.550 -0.003 0.000 0.334 144 Y C -1.809 174.051 175.900 -0.067 0.000 1.155 144 Y CA -1.647 56.402 58.100 -0.086 0.000 1.046 144 Y CB 0.610 39.031 38.460 -0.065 0.000 1.316 144 Y HN -0.097 nan 8.280 nan 0.000 0.457 145 I N 3.276 123.966 120.570 0.198 0.000 2.436 145 I HA 0.630 4.798 4.170 -0.003 0.000 0.289 145 I C -0.670 175.473 176.117 0.042 0.000 1.010 145 I CA -0.684 60.675 61.300 0.100 0.000 1.098 145 I CB 2.154 40.246 38.000 0.154 0.000 1.266 145 I HN 0.830 nan 8.210 nan 0.000 0.434 146 S N 5.035 120.667 115.700 -0.113 0.000 2.632 146 S HA 0.802 5.271 4.470 -0.003 0.000 0.289 146 S C -1.061 173.226 174.600 -0.521 0.000 1.115 146 S CA -0.712 57.352 58.200 -0.226 0.000 0.889 146 S CB 1.961 65.187 63.200 0.043 0.000 1.116 146 S HN 0.318 nan 8.310 nan 0.000 0.486 147 F N 0.330 120.375 119.950 0.159 0.000 2.539 147 F HA 0.609 5.134 4.527 -0.003 0.000 0.318 147 F C 0.282 176.146 175.800 0.107 0.000 1.135 147 F CA -0.490 57.603 58.000 0.155 0.000 0.915 147 F CB 2.132 41.219 39.000 0.145 0.000 1.176 147 F HN 0.619 nan 8.300 nan 0.000 0.440 148 Q N 0.000 119.952 119.800 0.253 0.000 2.315 148 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 148 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 148 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481