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 3f6s_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.675 174.600 0.125 0.000 1.055 2 S CA 0.000 58.298 58.200 0.163 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 K N 1.449 121.895 120.400 0.078 0.000 2.211 3 K HA 0.671 4.991 4.320 -0.000 0.000 0.275 3 K C -1.166 175.557 176.600 0.206 0.000 1.024 3 K CA -0.598 55.762 56.287 0.123 0.000 0.887 3 K CB 1.438 33.952 32.500 0.023 0.000 1.084 3 K HN 0.345 nan 8.250 nan 0.000 0.463 4 V N 4.382 124.427 119.914 0.218 0.000 2.531 4 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 4 V C -0.894 175.201 176.094 0.001 0.000 1.034 4 V CA -1.030 61.322 62.300 0.087 0.000 0.865 4 V CB 1.563 33.385 31.823 -0.003 0.000 0.995 4 V HN 0.563 nan 8.190 nan 0.000 0.424 5 L N 6.730 127.762 121.223 -0.320 0.000 2.272 5 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 5 L C -0.497 176.199 176.870 -0.290 0.000 1.032 5 L CA 0.204 54.699 54.840 -0.575 0.000 0.810 5 L CB 0.904 42.240 42.059 -1.205 0.000 1.205 5 L HN 0.548 nan 8.230 nan 0.000 0.422 6 I N 6.444 126.955 120.570 -0.098 0.000 2.312 6 I HA 0.350 4.519 4.170 -0.000 0.000 0.290 6 I C -0.720 175.469 176.117 0.120 0.000 1.008 6 I CA -0.835 60.519 61.300 0.090 0.000 1.226 6 I CB 1.367 39.509 38.000 0.236 0.000 1.371 6 I HN 0.294 nan 8.210 nan 0.000 0.468 7 V N 6.760 126.718 119.914 0.074 0.000 2.384 7 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 7 V C -0.417 175.847 176.094 0.283 0.000 1.020 7 V CA -0.708 61.637 62.300 0.076 0.000 0.850 7 V CB 0.881 32.755 31.823 0.084 0.000 0.987 7 V HN 0.563 nan 8.190 nan 0.000 0.436 8 F N 1.306 121.390 119.950 0.223 0.000 2.576 8 F HA 0.965 5.492 4.527 -0.000 0.000 0.313 8 F C 0.259 176.178 175.800 0.199 0.000 1.078 8 F CA -1.300 56.794 58.000 0.156 0.000 0.921 8 F CB 1.946 41.047 39.000 0.168 0.000 1.232 8 F HN 0.607 nan 8.300 nan 0.000 0.459 9 G N 0.964 109.964 108.800 0.333 0.000 2.468 9 G HA2 0.489 4.449 3.960 -0.000 0.000 0.315 9 G HA3 0.489 4.449 3.960 -0.000 0.000 0.315 9 G C -1.541 173.521 174.900 0.270 0.000 1.203 9 G CA -0.692 44.579 45.100 0.285 0.000 0.962 9 G HN 0.795 nan 8.290 nan 0.000 0.476 10 S N 1.448 117.335 115.700 0.311 0.000 2.557 10 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 10 S C 0.770 175.481 174.600 0.186 0.000 1.116 10 S CA -0.595 57.765 58.200 0.267 0.000 0.992 10 S CB 1.913 65.281 63.200 0.280 0.000 1.028 10 S HN 0.390 nan 8.310 nan 0.000 0.484 11 S N 1.716 117.535 115.700 0.198 0.000 2.506 11 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 11 S C 1.578 176.255 174.600 0.129 0.000 1.066 11 S CA 0.804 59.049 58.200 0.076 0.000 0.940 11 S CB 0.212 63.301 63.200 -0.186 0.000 0.818 11 S HN 0.907 nan 8.310 nan 0.000 0.518 12 T N -1.564 113.123 114.554 0.220 0.000 3.134 12 T HA 0.505 4.855 4.350 -0.000 0.000 0.260 12 T C 1.246 176.012 174.700 0.110 0.000 1.027 12 T CA 0.700 62.894 62.100 0.157 0.000 0.913 12 T CB 0.532 69.508 68.868 0.180 0.000 1.046 12 T HN 0.488 nan 8.240 nan 0.000 0.553 13 G N 1.758 110.623 108.800 0.108 0.000 2.195 13 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 13 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 13 G C 0.821 175.736 174.900 0.025 0.000 0.984 13 G CA 0.352 45.490 45.100 0.063 0.000 0.633 13 G HN 0.574 nan 8.290 nan 0.000 0.525 14 N N 0.035 118.761 118.700 0.044 0.000 2.058 14 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 14 N C 2.210 177.716 175.510 -0.007 0.000 1.037 14 N CA 1.772 54.830 53.050 0.013 0.000 0.848 14 N CB -0.265 38.232 38.487 0.016 0.000 1.021 14 N HN 0.355 nan 8.380 nan 0.000 0.422 15 T N 0.702 115.270 114.554 0.022 0.000 2.746 15 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 15 T C 1.665 176.308 174.700 -0.096 0.000 1.039 15 T CA 1.083 63.214 62.100 0.052 0.000 1.142 15 T CB -0.273 68.645 68.868 0.084 0.000 0.866 15 T HN 0.315 nan 8.240 nan 0.000 0.444 16 E N 0.760 120.795 120.200 -0.275 0.000 2.070 16 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 16 E C 2.380 178.726 176.600 -0.423 0.000 1.004 16 E CA 1.598 57.585 56.400 -0.687 0.000 0.805 16 E CB -0.216 29.311 29.700 -0.288 0.000 0.744 16 E HN 0.460 nan 8.360 nan 0.000 0.451 17 S N -0.109 115.472 115.700 -0.199 0.000 2.368 17 S HA -0.169 4.300 4.470 -0.000 0.000 0.225 17 S C 2.025 176.538 174.600 -0.145 0.000 1.030 17 S CA 1.379 59.499 58.200 -0.132 0.000 0.999 17 S CB -0.432 62.726 63.200 -0.071 0.000 0.844 17 S HN 0.365 nan 8.310 nan 0.000 0.459 18 I N 1.949 122.434 120.570 -0.142 0.000 2.179 18 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 18 I C 3.029 178.959 176.117 -0.310 0.000 1.088 18 I CA 1.188 62.373 61.300 -0.192 0.000 1.357 18 I CB -0.709 37.204 38.000 -0.146 0.000 1.051 18 I HN 0.453 nan 8.210 nan 0.000 0.409 19 A N 0.366 123.006 122.820 -0.301 0.000 1.883 19 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 19 A C 2.262 179.744 177.584 -0.169 0.000 1.186 19 A CA 1.751 53.634 52.037 -0.256 0.000 0.624 19 A CB -0.709 18.163 19.000 -0.213 0.000 0.822 19 A HN 0.495 nan 8.150 nan 0.000 0.444 20 Q N -0.876 118.818 119.800 -0.176 0.000 2.096 20 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 20 Q C 2.212 178.169 176.000 -0.071 0.000 0.982 20 Q CA 1.767 57.517 55.803 -0.089 0.000 0.850 20 Q CB -0.207 28.482 28.738 -0.081 0.000 0.901 20 Q HN 0.485 nan 8.270 nan 0.000 0.422 21 K N 1.227 121.569 120.400 -0.097 0.000 2.001 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 21 K C 1.860 178.417 176.600 -0.071 0.000 1.048 21 K CA 1.214 57.456 56.287 -0.076 0.000 0.932 21 K CB -0.580 31.871 32.500 -0.083 0.000 0.715 21 K HN 0.129 nan 8.250 nan 0.000 0.437 22 L N 0.870 122.023 121.223 -0.116 0.000 2.021 22 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 22 L C 2.608 179.451 176.870 -0.045 0.000 1.074 22 L CA 2.122 56.906 54.840 -0.094 0.000 0.760 22 L CB -0.585 41.365 42.059 -0.181 0.000 0.889 22 L HN 0.445 nan 8.230 nan 0.000 0.433 23 E N 0.145 120.324 120.200 -0.035 0.000 2.085 23 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 23 E C 2.105 178.712 176.600 0.012 0.000 0.994 23 E CA 1.683 58.086 56.400 0.006 0.000 0.801 23 E CB -0.055 29.659 29.700 0.024 0.000 0.743 23 E HN 0.500 nan 8.360 nan 0.000 0.453 24 E N 0.412 120.611 120.200 -0.002 0.000 2.017 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 24 E C 2.371 178.974 176.600 0.006 0.000 0.997 24 E CA 1.314 57.715 56.400 0.003 0.000 0.804 24 E CB -0.166 29.530 29.700 -0.007 0.000 0.757 24 E HN 0.355 nan 8.360 nan 0.000 0.448 25 L N 0.598 121.820 121.223 -0.001 0.000 2.079 25 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 25 L C 2.573 179.456 176.870 0.022 0.000 1.081 25 L CA 0.938 55.781 54.840 0.004 0.000 0.752 25 L CB -0.309 41.748 42.059 -0.003 0.000 0.896 25 L HN 0.270 nan 8.230 nan 0.000 0.433 26 I N -0.588 120.000 120.570 0.030 0.000 2.584 26 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 26 I C 2.714 178.907 176.117 0.126 0.000 1.145 26 I CA 0.682 62.026 61.300 0.073 0.000 1.462 26 I CB -0.279 37.742 38.000 0.034 0.000 1.102 26 I HN 0.141 nan 8.210 nan 0.000 0.433 27 A N 0.922 123.788 122.820 0.075 0.000 1.930 27 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 27 A C 2.486 180.083 177.584 0.021 0.000 1.175 27 A CA 1.624 53.697 52.037 0.060 0.000 0.627 27 A CB -0.630 18.395 19.000 0.041 0.000 0.815 27 A HN 0.395 nan 8.150 nan 0.000 0.443 28 A N -0.589 122.240 122.820 0.016 0.000 2.121 28 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 28 A C 2.129 179.702 177.584 -0.020 0.000 1.154 28 A CA 1.497 53.532 52.037 -0.004 0.000 0.679 28 A CB -0.963 18.038 19.000 0.001 0.000 0.795 28 A HN 0.715 nan 8.150 nan 0.000 0.458 29 G N -1.394 107.407 108.800 0.002 0.000 2.744 29 G HA2 0.354 4.314 3.960 -0.000 0.000 0.211 29 G HA3 0.354 4.314 3.960 -0.000 0.000 0.211 29 G C 1.005 175.753 174.900 -0.255 0.000 1.143 29 G CA 0.533 45.619 45.100 -0.022 0.000 0.788 29 G HN 1.643 nan 8.290 nan 0.000 0.534 30 G N 0.055 108.694 108.800 -0.268 0.000 2.356 30 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.233 30 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.233 30 G C -0.351 174.188 174.900 -0.602 0.000 1.105 30 G CA -0.183 44.693 45.100 -0.373 0.000 0.861 30 G HN 0.648 nan 8.290 nan 0.000 0.493 31 H N -0.761 118.312 119.070 0.004 0.000 2.980 31 H HA 0.531 5.087 4.556 -0.000 0.000 0.367 31 H C -0.514 174.826 175.328 0.020 0.000 1.206 31 H CA -0.752 55.302 56.048 0.011 0.000 1.126 31 H CB 1.697 31.465 29.762 0.011 0.000 1.838 31 H HN 0.288 nan 8.280 nan 0.000 0.552 32 E N 1.065 121.361 120.200 0.161 0.000 2.227 32 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 32 E C -0.603 176.078 176.600 0.135 0.000 1.015 32 E CA -0.496 55.972 56.400 0.113 0.000 0.823 32 E CB 1.535 31.283 29.700 0.079 0.000 1.081 32 E HN 0.176 nan 8.360 nan 0.000 0.396 33 V N 2.605 122.589 119.914 0.117 0.000 2.680 33 V HA 0.498 4.617 4.120 -0.000 0.000 0.309 33 V C -0.156 176.013 176.094 0.127 0.000 1.052 33 V CA -0.848 61.522 62.300 0.117 0.000 0.908 33 V CB 2.281 34.154 31.823 0.084 0.000 1.001 33 V HN 0.659 nan 8.190 nan 0.000 0.431 34 T N 5.024 119.661 114.554 0.138 0.000 2.807 34 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 34 T C -0.874 173.875 174.700 0.082 0.000 0.993 34 T CA -0.339 61.836 62.100 0.124 0.000 0.970 34 T CB 1.414 70.396 68.868 0.191 0.000 0.950 34 T HN 0.302 nan 8.240 nan 0.000 0.441 35 L N 3.971 125.262 121.223 0.114 0.000 2.272 35 L HA 0.575 4.914 4.340 -0.000 0.000 0.289 35 L C -0.865 176.071 176.870 0.111 0.000 1.032 35 L CA -0.521 54.430 54.840 0.184 0.000 0.810 35 L CB 0.992 43.201 42.059 0.249 0.000 1.205 35 L HN 0.531 nan 8.230 nan 0.000 0.422 36 L N 5.157 126.386 121.223 0.009 0.000 2.372 36 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 36 L C -0.454 176.107 176.870 -0.515 0.000 0.988 36 L CA -0.490 54.258 54.840 -0.154 0.000 0.833 36 L CB 1.534 43.519 42.059 -0.124 0.000 1.236 36 L HN 0.621 nan 8.230 nan 0.000 0.410 37 N N 2.808 121.197 118.700 -0.520 0.000 2.513 37 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 37 N C 0.667 175.964 175.510 -0.356 0.000 1.180 37 N CA 0.447 53.074 53.050 -0.705 0.000 0.948 37 N CB 2.055 40.371 38.487 -0.285 0.000 1.083 37 N HN 0.773 nan 8.380 nan 0.000 0.455 38 A N 3.215 125.864 122.820 -0.286 0.000 2.209 38 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 38 A C 1.713 179.265 177.584 -0.053 0.000 1.158 38 A CA 1.267 53.255 52.037 -0.081 0.000 0.742 38 A CB -0.245 18.807 19.000 0.087 0.000 0.790 38 A HN 0.735 nan 8.150 nan 0.000 0.472 39 A N -0.830 121.953 122.820 -0.062 0.000 2.147 39 A HA 0.084 4.404 4.320 -0.000 0.000 0.211 39 A C 1.304 178.866 177.584 -0.037 0.000 1.160 39 A CA 1.011 53.027 52.037 -0.035 0.000 0.781 39 A CB 0.029 19.017 19.000 -0.019 0.000 0.842 39 A HN 0.355 nan 8.150 nan 0.000 0.475 40 D N 0.034 120.402 120.400 -0.054 0.000 2.369 40 D HA 0.293 4.933 4.640 -0.000 0.000 0.211 40 D C 0.656 176.933 176.300 -0.038 0.000 1.077 40 D CA 0.521 54.497 54.000 -0.040 0.000 0.842 40 D CB 0.349 41.125 40.800 -0.041 0.000 0.947 40 D HN 0.371 nan 8.370 nan 0.000 0.509 41 A N 0.534 123.325 122.820 -0.048 0.000 2.327 41 A HA 0.490 4.810 4.320 -0.000 0.000 0.283 41 A C 0.271 177.839 177.584 -0.026 0.000 1.127 41 A CA -0.198 51.816 52.037 -0.039 0.000 0.810 41 A CB 0.759 19.732 19.000 -0.045 0.000 1.066 41 A HN -0.062 nan 8.150 nan 0.000 0.492 42 S N 0.994 116.684 115.700 -0.017 0.000 2.451 42 S HA 0.486 4.956 4.470 -0.000 0.000 0.301 42 S C 1.289 175.882 174.600 -0.011 0.000 1.116 42 S CA -0.049 58.143 58.200 -0.013 0.000 1.093 42 S CB 1.683 64.879 63.200 -0.007 0.000 1.017 42 S HN 1.072 nan 8.310 nan 0.000 0.482 43 A N 2.526 125.338 122.820 -0.015 0.000 1.858 43 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 43 A C 1.040 178.616 177.584 -0.014 0.000 1.190 43 A CA 1.125 53.154 52.037 -0.014 0.000 0.617 43 A CB -0.616 18.374 19.000 -0.016 0.000 0.827 43 A HN 0.770 nan 8.150 nan 0.000 0.443 44 E N 0.998 121.191 120.200 -0.012 0.000 2.729 44 E HA -0.029 4.321 4.350 -0.000 0.000 0.246 44 E C -0.047 176.552 176.600 -0.001 0.000 0.984 44 E CA 0.693 57.088 56.400 -0.009 0.000 0.951 44 E CB -0.448 29.247 29.700 -0.008 0.000 0.914 44 E HN 0.381 nan 8.360 nan 0.000 0.509 45 N N 2.572 121.271 118.700 -0.002 0.000 2.708 45 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 45 N C 0.537 176.065 175.510 0.030 0.000 1.123 45 N CA 0.932 53.988 53.050 0.011 0.000 0.739 45 N CB -1.334 37.160 38.487 0.011 0.000 1.113 45 N HN 0.524 nan 8.380 nan 0.000 0.561 46 L N 0.204 121.439 121.223 0.019 0.000 2.042 46 L HA -0.018 4.321 4.340 -0.000 0.000 0.210 46 L C 2.108 179.018 176.870 0.066 0.000 1.076 46 L CA 2.542 57.399 54.840 0.028 0.000 0.749 46 L CB -0.475 41.582 42.059 -0.004 0.000 0.893 46 L HN 0.331 nan 8.230 nan 0.000 0.432 47 A N -1.582 121.269 122.820 0.052 0.000 2.206 47 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 47 A C 0.480 178.191 177.584 0.211 0.000 1.158 47 A CA 0.110 52.208 52.037 0.103 0.000 0.761 47 A CB -0.901 18.118 19.000 0.032 0.000 0.801 47 A HN 0.443 nan 8.150 nan 0.000 0.473 48 D N -0.092 120.392 120.400 0.141 0.000 2.472 48 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 48 D C 1.343 177.653 176.300 0.016 0.000 1.174 48 D CA 1.775 55.818 54.000 0.071 0.000 0.883 48 D CB 0.383 41.203 40.800 0.034 0.000 1.149 48 D HN 0.420 nan 8.370 nan 0.000 0.488 49 G N 1.651 110.416 108.800 -0.058 0.000 2.213 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 49 G C -0.055 174.670 174.900 -0.292 0.000 0.991 49 G CA -0.246 44.726 45.100 -0.214 0.000 0.629 49 G HN 0.471 nan 8.290 nan 0.000 0.517 50 Y N 1.172 121.458 120.300 -0.023 0.000 2.361 50 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 50 Y C 1.199 177.080 175.900 -0.031 0.000 1.101 50 Y CA -0.446 57.636 58.100 -0.029 0.000 1.137 50 Y CB 1.276 39.710 38.460 -0.044 0.000 1.207 50 Y HN 0.013 nan 8.280 nan 0.000 0.463 51 D N 1.542 122.019 120.400 0.128 0.000 2.271 51 D HA 0.159 4.799 4.640 -0.000 0.000 0.206 51 D C 0.112 176.434 176.300 0.035 0.000 0.967 51 D CA 0.728 54.760 54.000 0.053 0.000 0.867 51 D CB 0.510 41.324 40.800 0.023 0.000 0.960 51 D HN 0.490 nan 8.370 nan 0.000 0.509 52 A N 0.404 123.248 122.820 0.039 0.000 2.549 52 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 52 A C -1.277 176.260 177.584 -0.077 0.000 1.061 52 A CA -0.521 51.503 52.037 -0.021 0.000 0.690 52 A CB 2.160 21.125 19.000 -0.058 0.000 1.287 52 A HN -0.087 nan 8.150 nan 0.000 0.402 53 V N 2.397 122.228 119.914 -0.139 0.000 2.569 53 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 53 V C -0.726 175.182 176.094 -0.311 0.000 1.044 53 V CA -0.278 61.822 62.300 -0.334 0.000 0.874 53 V CB 1.487 33.008 31.823 -0.503 0.000 1.002 53 V HN 0.751 nan 8.190 nan 0.000 0.424 54 L N 4.942 126.034 121.223 -0.218 0.000 2.296 54 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 54 L C -1.007 175.872 176.870 0.017 0.000 1.023 54 L CA -0.249 54.634 54.840 0.071 0.000 0.812 54 L CB 1.325 43.583 42.059 0.331 0.000 1.223 54 L HN 0.464 nan 8.230 nan 0.000 0.421 55 F N 1.027 121.135 119.950 0.264 0.000 2.404 55 F HA 0.571 5.097 4.527 -0.000 0.000 0.354 55 F C 0.910 176.419 175.800 -0.485 0.000 1.122 55 F CA -0.544 57.539 58.000 0.139 0.000 1.080 55 F CB 1.900 41.133 39.000 0.389 0.000 1.131 55 F HN 0.435 nan 8.300 nan 0.000 0.471 56 G N 1.729 110.136 108.800 -0.655 0.000 2.416 56 G HA2 0.504 4.464 3.960 -0.000 0.000 0.324 56 G HA3 0.504 4.464 3.960 -0.000 0.000 0.324 56 G C -1.899 172.505 174.900 -0.827 0.000 1.194 56 G CA -0.607 43.587 45.100 -1.510 0.000 0.922 56 G HN 0.826 nan 8.290 nan 0.000 0.467 57 C N 3.235 122.035 119.300 -0.834 0.000 2.727 57 C HA 0.714 5.174 4.460 -0.000 0.000 0.369 57 C C 0.542 175.286 174.990 -0.409 0.000 1.067 57 C CA -0.638 57.931 59.018 -0.747 0.000 1.273 57 C CB 0.055 26.994 27.740 -1.335 0.000 1.778 57 C HN 1.049 nan 8.230 nan 0.000 0.467 58 S N 4.670 120.271 115.700 -0.165 0.000 2.614 58 S HA 0.720 5.190 4.470 -0.000 0.000 0.265 58 S C 0.133 174.620 174.600 -0.188 0.000 1.303 58 S CA 0.081 58.197 58.200 -0.141 0.000 1.000 58 S CB 1.313 64.537 63.200 0.040 0.000 0.935 58 S HN 1.817 nan 8.310 nan 0.000 0.551 59 A N 1.441 123.973 122.820 -0.479 0.000 2.260 59 A HA 0.580 4.900 4.320 -0.000 0.000 0.308 59 A C -1.174 175.923 177.584 -0.811 0.000 1.254 59 A CA -0.807 50.938 52.037 -0.486 0.000 0.874 59 A CB -0.273 18.468 19.000 -0.432 0.000 1.153 59 A HN 0.831 nan 8.150 nan 0.000 0.527 60 W N 2.571 123.764 121.300 -0.178 0.000 2.485 60 W HA 0.469 5.130 4.660 0.001 0.000 0.297 60 W C 1.104 177.552 176.519 -0.118 0.000 0.999 60 W CA -0.265 56.985 57.345 -0.159 0.000 1.512 60 W CB 1.438 30.836 29.460 -0.104 0.000 1.322 60 W HN 0.871 nan 8.180 nan 0.000 0.419 61 G N 1.781 110.563 108.800 -0.030 0.000 2.422 61 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 61 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 61 G C 1.087 176.047 174.900 0.100 0.000 1.146 61 G CA 0.912 46.037 45.100 0.042 0.000 0.769 61 G HN 0.214 nan 8.290 nan 0.000 0.547 62 M N -0.138 119.537 119.600 0.125 0.000 2.121 62 M HA 0.283 4.763 4.480 -0.000 0.000 0.190 62 M C 1.902 178.256 176.300 0.091 0.000 1.031 62 M CA -0.283 55.086 55.300 0.115 0.000 1.551 62 M CB -0.946 31.731 32.600 0.129 0.000 1.030 62 M HN 0.250 nan 8.290 nan 0.000 0.767 63 E N 0.451 120.695 120.200 0.073 0.000 2.434 63 E HA -0.259 4.091 4.350 -0.000 0.000 0.245 63 E C -0.291 176.330 176.600 0.036 0.000 1.097 63 E CA 1.898 58.324 56.400 0.044 0.000 1.123 63 E CB -0.502 29.214 29.700 0.027 0.000 0.977 63 E HN 0.539 nan 8.360 nan 0.000 0.480 64 D N 0.586 121.011 120.400 0.042 0.000 2.425 64 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 64 D C 0.031 176.357 176.300 0.044 0.000 1.147 64 D CA 0.150 54.168 54.000 0.029 0.000 0.879 64 D CB 0.443 41.252 40.800 0.015 0.000 1.179 64 D HN 0.107 nan 8.370 nan 0.000 0.456 65 L N 2.334 123.572 121.223 0.025 0.000 2.985 65 L HA -0.105 4.235 4.340 -0.000 0.000 0.292 65 L C 1.516 178.394 176.870 0.014 0.000 1.329 65 L CA 0.223 55.075 54.840 0.020 0.000 1.201 65 L CB -1.186 40.882 42.059 0.016 0.000 1.455 65 L HN 0.575 nan 8.230 nan 0.000 0.432 66 E N 0.732 120.944 120.200 0.021 0.000 3.729 66 E HA -0.324 4.026 4.350 -0.000 0.000 0.234 66 E C 0.413 177.023 176.600 0.016 0.000 0.708 66 E CA 1.857 58.262 56.400 0.009 0.000 0.924 66 E CB -0.150 29.526 29.700 -0.040 0.000 1.497 66 E HN 0.682 nan 8.360 nan 0.000 0.422 67 M N 0.099 119.711 119.600 0.020 0.000 2.573 67 M HA 0.191 4.671 4.480 -0.000 0.000 0.309 67 M C 0.033 176.417 176.300 0.140 0.000 1.202 67 M CA -0.673 54.651 55.300 0.040 0.000 0.975 67 M CB 1.487 34.088 32.600 0.001 0.000 1.600 67 M HN -0.093 nan 8.290 nan 0.000 0.479 68 Q N 2.073 121.996 119.800 0.204 0.000 2.247 68 Q HA -0.097 4.243 4.340 -0.000 0.000 0.288 68 Q C -0.011 176.007 176.000 0.029 0.000 1.079 68 Q CA 0.662 56.522 55.803 0.095 0.000 0.932 68 Q CB 0.481 29.323 28.738 0.172 0.000 1.133 68 Q HN 0.659 nan 8.270 nan 0.000 0.377 69 D N 3.351 123.687 120.400 -0.107 0.000 2.559 69 D HA -0.294 4.346 4.640 -0.000 0.000 0.538 69 D C 0.792 177.089 176.300 -0.005 0.000 0.913 69 D CA 2.465 56.417 54.000 -0.079 0.000 1.524 69 D CB 0.073 40.787 40.800 -0.143 0.000 0.811 69 D HN 0.686 nan 8.370 nan 0.000 0.420 70 D N -1.236 119.169 120.400 0.010 0.000 2.221 70 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 70 D C 2.050 178.392 176.300 0.070 0.000 0.982 70 D CA 0.507 54.525 54.000 0.030 0.000 0.857 70 D CB -0.386 40.435 40.800 0.035 0.000 0.934 70 D HN 0.294 nan 8.370 nan 0.000 0.475 71 F N 1.274 121.219 119.950 -0.007 0.000 2.187 71 F HA -0.037 4.489 4.527 -0.000 0.000 0.295 71 F C 2.133 177.946 175.800 0.020 0.000 1.091 71 F CA 0.400 58.408 58.000 0.014 0.000 1.308 71 F CB -0.102 38.892 39.000 -0.011 0.000 1.030 71 F HN -0.146 nan 8.300 nan 0.000 0.487 72 L N -0.285 121.012 121.223 0.123 0.000 2.043 72 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 72 L C 2.243 179.116 176.870 0.006 0.000 1.075 72 L CA 2.212 57.095 54.840 0.070 0.000 0.752 72 L CB -1.072 41.021 42.059 0.056 0.000 0.891 72 L HN 0.182 nan 8.230 nan 0.000 0.432 73 S N 0.294 115.978 115.700 -0.026 0.000 2.353 73 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 73 S C 1.815 176.369 174.600 -0.077 0.000 1.035 73 S CA 1.559 59.733 58.200 -0.043 0.000 1.025 73 S CB -0.569 62.609 63.200 -0.038 0.000 0.902 73 S HN 0.395 nan 8.310 nan 0.000 0.440 74 L N 1.054 122.191 121.223 -0.144 0.000 1.970 74 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 74 L C 2.032 178.840 176.870 -0.103 0.000 1.071 74 L CA 1.734 56.477 54.840 -0.162 0.000 0.751 74 L CB -1.015 40.859 42.059 -0.309 0.000 0.889 74 L HN 0.266 nan 8.230 nan 0.000 0.432 75 F N 0.900 120.541 119.950 -0.515 0.000 2.091 75 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 75 F C 2.423 178.027 175.800 -0.326 0.000 1.103 75 F CA 2.162 59.764 58.000 -0.664 0.000 1.228 75 F CB -0.421 38.182 39.000 -0.661 0.000 0.984 75 F HN 0.279 nan 8.300 nan 0.000 0.477 76 E N -0.409 119.695 120.200 -0.160 0.000 2.396 76 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 76 E C 0.645 177.155 176.600 -0.151 0.000 1.023 76 E CA 1.086 57.386 56.400 -0.167 0.000 0.857 76 E CB -0.181 29.482 29.700 -0.062 0.000 0.775 76 E HN 0.599 nan 8.360 nan 0.000 0.525 77 E N -0.724 119.416 120.200 -0.100 0.000 2.995 77 E HA 0.051 4.401 4.350 -0.000 0.000 0.203 77 E C 0.176 176.786 176.600 0.017 0.000 0.980 77 E CA -0.323 56.049 56.400 -0.048 0.000 1.172 77 E CB 0.291 29.972 29.700 -0.032 0.000 1.088 77 E HN 0.102 nan 8.360 nan 0.000 0.463 78 F N 2.643 122.409 119.950 -0.307 0.000 2.250 78 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 78 F C 2.002 177.701 175.800 -0.169 0.000 1.077 78 F CA 1.623 59.449 58.000 -0.290 0.000 1.348 78 F CB -0.013 38.709 39.000 -0.463 0.000 1.040 78 F HN 0.213 nan 8.300 nan 0.000 0.509 79 D N -1.121 119.271 120.400 -0.014 0.000 2.349 79 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 79 D C 1.702 177.979 176.300 -0.039 0.000 1.029 79 D CA 0.472 54.451 54.000 -0.035 0.000 0.879 79 D CB -0.473 40.306 40.800 -0.036 0.000 0.906 79 D HN 0.247 nan 8.370 nan 0.000 0.528 80 R N -0.167 120.309 120.500 -0.042 0.000 2.254 80 R HA 0.311 4.651 4.340 -0.000 0.000 0.193 80 R C 2.136 178.413 176.300 -0.038 0.000 0.929 80 R CA -0.081 55.999 56.100 -0.034 0.000 1.038 80 R CB 0.204 30.488 30.300 -0.028 0.000 1.009 80 R HN 0.233 nan 8.270 nan 0.000 0.512 81 I N 0.703 121.234 120.570 -0.066 0.000 2.335 81 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 81 I C 1.023 177.117 176.117 -0.038 0.000 1.129 81 I CA 1.488 62.748 61.300 -0.067 0.000 1.402 81 I CB -0.331 37.581 38.000 -0.146 0.000 1.069 81 I HN 0.389 nan 8.210 nan 0.000 0.424 82 G N 0.986 109.762 108.800 -0.041 0.000 2.325 82 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 82 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 82 G C 0.412 175.304 174.900 -0.012 0.000 1.108 82 G CA -0.249 44.841 45.100 -0.018 0.000 0.881 82 G HN 0.315 nan 8.290 nan 0.000 0.494 83 L N -0.276 120.930 121.223 -0.028 0.000 2.554 83 L HA 0.345 4.685 4.340 -0.000 0.000 0.226 83 L C 2.049 178.926 176.870 0.012 0.000 1.137 83 L CA 0.617 55.453 54.840 -0.008 0.000 0.863 83 L CB -0.040 42.000 42.059 -0.032 0.000 0.985 83 L HN 0.618 nan 8.230 nan 0.000 0.451 84 A N 0.134 122.958 122.820 0.007 0.000 2.488 84 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 84 A C 1.416 179.010 177.584 0.016 0.000 1.083 84 A CA 0.631 52.676 52.037 0.013 0.000 0.768 84 A CB -0.112 18.892 19.000 0.008 0.000 1.017 84 A HN 0.530 nan 8.150 nan 0.000 0.496 85 G N 2.137 110.949 108.800 0.020 0.000 2.179 85 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 85 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 85 G C 0.436 175.348 174.900 0.021 0.000 0.977 85 G CA 0.706 45.818 45.100 0.019 0.000 0.641 85 G HN 0.925 nan 8.290 nan 0.000 0.533 86 R N 0.077 120.593 120.500 0.026 0.000 2.674 86 R HA 0.592 4.932 4.340 -0.000 0.000 0.266 86 R C 0.084 176.403 176.300 0.032 0.000 1.016 86 R CA -0.737 55.380 56.100 0.028 0.000 1.062 86 R CB 0.914 31.233 30.300 0.031 0.000 1.142 86 R HN 0.154 nan 8.270 nan 0.000 0.517 87 K N 0.916 121.329 120.400 0.022 0.000 2.205 87 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 87 K C -0.782 175.839 176.600 0.035 0.000 1.027 87 K CA -0.411 55.888 56.287 0.020 0.000 0.932 87 K CB 1.494 33.989 32.500 -0.009 0.000 1.032 87 K HN 0.141 nan 8.250 nan 0.000 0.466 88 V N 1.233 121.192 119.914 0.075 0.000 2.925 88 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 88 V C -0.990 175.208 176.094 0.173 0.000 1.104 88 V CA -0.761 61.625 62.300 0.143 0.000 0.954 88 V CB 1.943 33.915 31.823 0.248 0.000 1.022 88 V HN 0.977 nan 8.190 nan 0.000 0.427 89 A N 2.411 125.382 122.820 0.250 0.000 2.602 89 A HA 1.043 5.363 4.320 -0.000 0.000 0.290 89 A C -1.046 176.849 177.584 0.518 0.000 1.114 89 A CA -0.167 52.082 52.037 0.354 0.000 0.683 89 A CB 1.958 21.112 19.000 0.257 0.000 1.281 89 A HN 1.806 nan 8.150 nan 0.000 0.416 90 A N 0.144 123.279 122.820 0.526 0.000 2.414 90 A HA 0.919 5.239 4.320 -0.000 0.000 0.306 90 A C -0.822 176.834 177.584 0.119 0.000 1.054 90 A CA -0.440 51.781 52.037 0.308 0.000 0.724 90 A CB 0.670 19.767 19.000 0.161 0.000 1.267 90 A HN 1.962 nan 8.150 nan 0.000 0.418 91 F N -0.510 119.338 119.950 -0.170 0.000 2.629 91 F HA 0.972 5.499 4.527 -0.000 0.000 0.316 91 F C -0.229 175.391 175.800 -0.300 0.000 1.081 91 F CA -0.936 56.815 58.000 -0.416 0.000 0.954 91 F CB 1.551 40.183 39.000 -0.613 0.000 1.337 91 F HN 1.109 nan 8.300 nan 0.000 0.474 92 A N 0.774 123.490 122.820 -0.174 0.000 2.605 92 A HA 0.692 5.012 4.320 -0.000 0.000 0.294 92 A C -1.560 175.911 177.584 -0.188 0.000 1.062 92 A CA -0.514 51.368 52.037 -0.259 0.000 0.682 92 A CB 1.309 20.085 19.000 -0.374 0.000 1.278 92 A HN 1.064 nan 8.150 nan 0.000 0.410 93 S N -0.764 114.831 115.700 -0.176 0.000 2.578 93 S HA 0.920 5.390 4.470 -0.000 0.000 0.301 93 S C 0.195 174.652 174.600 -0.238 0.000 1.091 93 S CA 0.408 58.518 58.200 -0.150 0.000 1.032 93 S CB 1.583 64.741 63.200 -0.070 0.000 1.064 93 S HN 2.314 nan 8.310 nan 0.000 0.508 94 G N 1.579 110.284 108.800 -0.159 0.000 2.428 94 G HA2 0.430 4.389 3.960 -0.000 0.000 0.305 94 G HA3 0.430 4.389 3.960 -0.000 0.000 0.305 94 G C -2.284 172.697 174.900 0.135 0.000 1.260 94 G CA -0.433 44.570 45.100 -0.161 0.000 0.853 94 G HN 0.620 nan 8.290 nan 0.000 0.480 95 D N -0.780 119.770 120.400 0.250 0.000 2.936 95 D HA 0.334 4.973 4.640 -0.000 0.000 0.238 95 D C 0.842 177.289 176.300 0.246 0.000 1.248 95 D CA -0.488 53.667 54.000 0.259 0.000 0.903 95 D CB 2.218 43.170 40.800 0.254 0.000 1.544 95 D HN 0.210 nan 8.370 nan 0.000 0.543 96 Q N 1.676 121.388 119.800 -0.146 0.000 2.437 96 Q HA -0.082 4.258 4.340 -0.000 0.000 0.210 96 Q C 0.407 176.316 176.000 -0.152 0.000 0.972 96 Q CA 0.895 56.458 55.803 -0.400 0.000 0.903 96 Q CB 0.402 28.820 28.738 -0.533 0.000 0.967 96 Q HN 0.630 nan 8.270 nan 0.000 0.486 97 E N -0.580 119.576 120.200 -0.074 0.000 2.476 97 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 97 E C -0.559 175.887 176.600 -0.256 0.000 1.064 97 E CA -0.070 56.233 56.400 -0.161 0.000 0.866 97 E CB 0.281 29.865 29.700 -0.192 0.000 0.952 97 E HN 0.231 nan 8.360 nan 0.000 0.492 98 Y N 0.425 120.682 120.300 -0.072 0.000 2.453 98 Y HA 0.098 4.648 4.550 -0.000 0.000 0.326 98 Y C 1.536 177.374 175.900 -0.103 0.000 1.186 98 Y CA -0.542 57.515 58.100 -0.071 0.000 1.200 98 Y CB 1.062 39.497 38.460 -0.042 0.000 1.247 98 Y HN -0.134 nan 8.280 nan 0.000 0.482 99 E N 0.459 120.628 120.200 -0.052 0.000 2.106 99 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 99 E C -0.563 175.861 176.600 -0.293 0.000 0.984 99 E CA 0.949 57.180 56.400 -0.283 0.000 0.806 99 E CB 0.042 29.417 29.700 -0.542 0.000 0.750 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 H N -0.674 118.467 119.070 0.118 0.000 2.697 100 H HA 0.172 4.728 4.556 -0.000 0.000 0.270 100 H C -1.277 174.113 175.328 0.102 0.000 1.188 100 H CA -0.844 55.254 56.048 0.084 0.000 1.322 100 H CB 0.377 30.156 29.762 0.029 0.000 1.405 100 H HN 0.033 nan 8.280 nan 0.000 0.502 101 F N 3.131 123.112 119.950 0.051 0.000 2.434 101 F HA 0.169 4.695 4.527 -0.000 0.000 0.358 101 F C 0.212 175.985 175.800 -0.045 0.000 1.136 101 F CA -0.843 57.150 58.000 -0.012 0.000 1.157 101 F CB -0.317 38.676 39.000 -0.011 0.000 1.167 101 F HN 0.796 nan 8.300 nan 0.000 0.539 102 C N 4.310 123.333 119.300 -0.461 0.000 4.454 102 C HA -0.192 4.268 4.460 -0.000 0.000 0.301 102 C C 2.117 176.923 174.990 -0.307 0.000 1.366 102 C CA 0.477 59.185 59.018 -0.517 0.000 2.016 102 C CB -2.511 24.750 27.740 -0.798 0.000 1.253 102 C HN 1.147 nan 8.230 nan 0.000 0.770 103 G N 0.114 108.799 108.800 -0.192 0.000 2.499 103 G HA2 0.016 3.976 3.960 -0.000 0.000 0.221 103 G HA3 0.016 3.976 3.960 -0.000 0.000 0.221 103 G C 1.547 176.320 174.900 -0.212 0.000 1.109 103 G CA 1.001 46.009 45.100 -0.154 0.000 0.749 103 G HN 1.225 nan 8.290 nan 0.000 0.568 104 A N -0.094 122.559 122.820 -0.278 0.000 2.070 104 A HA 0.165 4.485 4.320 -0.000 0.000 0.220 104 A C 2.534 179.919 177.584 -0.331 0.000 1.159 104 A CA 1.506 53.324 52.037 -0.365 0.000 0.656 104 A CB -0.275 18.459 19.000 -0.443 0.000 0.800 104 A HN 0.248 nan 8.150 nan 0.000 0.453 105 V N 1.164 120.922 119.914 -0.260 0.000 2.229 105 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 105 V C -0.086 175.955 176.094 -0.089 0.000 1.042 105 V CA 2.399 64.593 62.300 -0.177 0.000 1.000 105 V CB -1.369 30.354 31.823 -0.167 0.000 0.637 105 V HN 0.439 nan 8.190 nan 0.000 0.446 106 P HA -0.124 nan 4.420 nan 0.000 0.220 106 P C 1.459 178.749 177.300 -0.018 0.000 1.148 106 P CA 2.005 65.091 63.100 -0.024 0.000 0.803 106 P CB -0.026 31.659 31.700 -0.026 0.000 0.782 107 A N 0.052 122.823 122.820 -0.081 0.000 1.898 107 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 107 A C 2.335 179.940 177.584 0.036 0.000 1.181 107 A CA 1.069 53.070 52.037 -0.059 0.000 0.620 107 A CB -1.408 17.453 19.000 -0.231 0.000 0.819 107 A HN 0.105 nan 8.150 nan 0.000 0.442 108 I N -0.499 120.034 120.570 -0.062 0.000 2.252 108 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 108 I C 2.491 178.747 176.117 0.231 0.000 1.102 108 I CA 1.487 62.859 61.300 0.121 0.000 1.385 108 I CB -0.436 37.606 38.000 0.071 0.000 1.064 108 I HN 0.419 nan 8.210 nan 0.000 0.414 109 E N 0.795 121.087 120.200 0.153 0.000 2.051 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 109 E C 2.080 178.770 176.600 0.150 0.000 0.991 109 E CA 1.360 57.859 56.400 0.165 0.000 0.799 109 E CB -0.072 29.701 29.700 0.120 0.000 0.748 109 E HN 0.497 nan 8.360 nan 0.000 0.449 110 E N 0.383 120.654 120.200 0.119 0.000 2.038 110 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 110 E C 2.192 178.863 176.600 0.118 0.000 1.000 110 E CA 1.016 57.476 56.400 0.100 0.000 0.803 110 E CB -0.025 29.721 29.700 0.077 0.000 0.750 110 E HN -0.060 nan 8.360 nan 0.000 0.448 111 R N 0.523 121.120 120.500 0.163 0.000 2.075 111 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 111 R C 1.997 178.410 176.300 0.188 0.000 1.126 111 R CA 1.471 57.654 56.100 0.138 0.000 0.963 111 R CB -0.657 29.675 30.300 0.054 0.000 0.858 111 R HN 0.202 nan 8.270 nan 0.000 0.435 112 A N 0.253 123.232 122.820 0.264 0.000 1.930 112 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 112 A C 2.062 179.724 177.584 0.130 0.000 1.175 112 A CA 1.589 53.749 52.037 0.205 0.000 0.627 112 A CB -0.432 18.724 19.000 0.260 0.000 0.815 112 A HN 0.325 nan 8.150 nan 0.000 0.443 113 K N -0.002 120.472 120.400 0.123 0.000 1.991 113 K HA -0.216 4.103 4.320 -0.000 0.000 0.212 113 K C 1.896 178.534 176.600 0.064 0.000 1.049 113 K CA 1.815 58.154 56.287 0.086 0.000 0.932 113 K CB -0.259 32.289 32.500 0.080 0.000 0.717 113 K HN 0.597 nan 8.250 nan 0.000 0.441 114 E N 0.423 120.660 120.200 0.061 0.000 2.108 114 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 114 E C 1.668 178.287 176.600 0.033 0.000 1.022 114 E CA 1.595 58.019 56.400 0.040 0.000 0.823 114 E CB -0.202 29.517 29.700 0.032 0.000 0.744 114 E HN 0.340 nan 8.360 nan 0.000 0.456 115 L N -0.385 120.863 121.223 0.041 0.000 2.627 115 L HA 0.142 4.482 4.340 -0.000 0.000 0.232 115 L C 1.188 178.072 176.870 0.023 0.000 1.150 115 L CA 0.284 55.139 54.840 0.025 0.000 0.917 115 L CB 0.039 42.110 42.059 0.020 0.000 1.104 115 L HN 0.368 nan 8.230 nan 0.000 0.445 116 G N -0.402 108.416 108.800 0.031 0.000 2.157 116 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 116 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 116 G C 0.353 175.273 174.900 0.035 0.000 0.982 116 G CA -0.017 45.100 45.100 0.028 0.000 0.650 116 G HN 0.493 nan 8.290 nan 0.000 0.527 117 A N -0.482 122.367 122.820 0.049 0.000 2.272 117 A HA 0.816 5.136 4.320 -0.000 0.000 0.275 117 A C 0.509 178.130 177.584 0.061 0.000 1.096 117 A CA 0.785 52.857 52.037 0.059 0.000 0.822 117 A CB 0.723 19.776 19.000 0.087 0.000 1.088 117 A HN 0.738 nan 8.150 nan 0.000 0.495 118 T N 2.013 116.603 114.554 0.059 0.000 2.779 118 T HA 0.428 4.778 4.350 -0.000 0.000 0.280 118 T C -0.247 174.493 174.700 0.066 0.000 0.987 118 T CA -0.212 61.920 62.100 0.053 0.000 0.966 118 T CB 0.518 69.407 68.868 0.035 0.000 0.933 118 T HN 0.361 nan 8.240 nan 0.000 0.442 119 I N 5.511 126.125 120.570 0.074 0.000 2.308 119 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 119 I C 1.479 177.632 176.117 0.059 0.000 1.078 119 I CA -0.430 60.924 61.300 0.089 0.000 1.292 119 I CB 0.057 38.119 38.000 0.103 0.000 1.423 119 I HN 0.736 nan 8.210 nan 0.000 0.493 120 I N 2.406 123.000 120.570 0.040 0.000 3.860 120 I HA 0.527 4.697 4.170 -0.000 0.000 0.319 120 I C 0.684 176.785 176.117 -0.026 0.000 1.279 120 I CA 0.055 61.355 61.300 -0.001 0.000 1.220 120 I CB 0.304 38.286 38.000 -0.030 0.000 1.027 120 I HN 0.467 nan 8.210 nan 0.000 0.428 121 A N 1.058 123.877 122.820 -0.002 0.000 2.594 121 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 121 A C -0.981 176.673 177.584 0.116 0.000 1.105 121 A CA -0.595 51.437 52.037 -0.008 0.000 0.694 121 A CB 1.134 20.010 19.000 -0.206 0.000 1.291 121 A HN 0.292 nan 8.150 nan 0.000 0.410 122 E N 1.013 121.298 120.200 0.142 0.000 2.290 122 E HA 0.402 4.752 4.350 -0.000 0.000 0.277 122 E C 0.734 177.521 176.600 0.312 0.000 1.035 122 E CA 0.004 56.513 56.400 0.183 0.000 0.873 122 E CB 0.608 30.388 29.700 0.134 0.000 1.029 122 E HN 0.957 nan 8.360 nan 0.000 0.419 123 G N 4.114 113.063 108.800 0.249 0.000 2.224 123 G HA2 0.010 3.970 3.960 -0.000 0.000 0.239 123 G HA3 0.010 3.970 3.960 -0.000 0.000 0.239 123 G C -0.286 174.640 174.900 0.044 0.000 1.240 123 G CA -0.375 44.846 45.100 0.202 0.000 0.896 123 G HN 0.488 nan 8.290 nan 0.000 0.496 124 L N 1.840 122.900 121.223 -0.272 0.000 2.313 124 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 124 L C 0.146 176.868 176.870 -0.246 0.000 1.092 124 L CA -0.083 54.535 54.840 -0.370 0.000 0.831 124 L CB 0.450 41.944 42.059 -0.940 0.000 1.159 124 L HN 0.495 nan 8.230 nan 0.000 0.442 125 K N 7.644 127.951 120.400 -0.156 0.000 2.463 125 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 125 K C -0.767 175.795 176.600 -0.064 0.000 0.942 125 K CA -0.426 55.719 56.287 -0.237 0.000 0.814 125 K CB 1.741 34.068 32.500 -0.290 0.000 1.122 125 K HN 0.753 nan 8.250 nan 0.000 0.425 126 M N -0.852 118.707 119.600 -0.069 0.000 2.924 126 M HA 0.505 4.985 4.480 -0.000 0.000 0.271 126 M C -1.455 174.957 176.300 0.187 0.000 1.280 126 M CA -1.067 54.316 55.300 0.138 0.000 0.813 126 M CB 1.803 34.426 32.600 0.038 0.000 1.658 126 M HN 0.237 nan 8.290 nan 0.000 0.467 127 E N 0.203 120.502 120.200 0.166 0.000 2.235 127 E HA 0.698 5.048 4.350 -0.000 0.000 0.265 127 E C 0.066 176.691 176.600 0.041 0.000 0.940 127 E CA -0.222 56.248 56.400 0.117 0.000 0.819 127 E CB 1.965 31.727 29.700 0.104 0.000 1.206 127 E HN 1.026 nan 8.360 nan 0.000 0.409 128 G N 2.205 111.018 108.800 0.020 0.000 2.601 128 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 128 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 128 G C -0.531 174.368 174.900 -0.002 0.000 1.294 128 G CA 0.234 45.339 45.100 0.007 0.000 0.912 128 G HN 0.708 nan 8.290 nan 0.000 0.574 129 D N -0.491 119.907 120.400 -0.004 0.000 2.437 129 D HA 0.702 5.342 4.640 -0.000 0.000 0.259 129 D C 1.583 177.870 176.300 -0.022 0.000 1.118 129 D CA 0.668 54.659 54.000 -0.015 0.000 1.017 129 D CB 0.544 41.336 40.800 -0.013 0.000 1.120 129 D HN 1.242 nan 8.370 nan 0.000 0.541 130 A N 0.267 123.065 122.820 -0.038 0.000 1.927 130 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 130 A C 2.000 179.568 177.584 -0.026 0.000 1.185 130 A CA 2.750 54.761 52.037 -0.043 0.000 0.639 130 A CB -1.414 17.551 19.000 -0.059 0.000 0.820 130 A HN 0.627 nan 8.150 nan 0.000 0.451 131 S N 0.033 115.721 115.700 -0.020 0.000 2.447 131 S HA -0.153 4.316 4.470 -0.000 0.000 0.233 131 S C 1.610 176.205 174.600 -0.008 0.000 1.006 131 S CA 1.171 59.364 58.200 -0.013 0.000 0.957 131 S CB -0.567 62.627 63.200 -0.010 0.000 0.773 131 S HN 0.675 nan 8.310 nan 0.000 0.507 132 N N 1.961 120.657 118.700 -0.007 0.000 2.270 132 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 132 N C -0.257 175.253 175.510 -0.000 0.000 1.016 132 N CA 1.168 54.217 53.050 -0.002 0.000 0.870 132 N CB -0.010 38.478 38.487 0.002 0.000 0.979 132 N HN 0.282 nan 8.380 nan 0.000 0.431 133 D N -1.202 119.196 120.400 -0.002 0.000 2.714 133 D HA 0.186 4.826 4.640 -0.000 0.000 0.264 133 D C -2.083 174.215 176.300 -0.003 0.000 1.231 133 D CA -1.425 52.576 54.000 0.001 0.000 0.802 133 D CB 1.041 41.847 40.800 0.010 0.000 1.319 133 D HN 0.091 nan 8.370 nan 0.000 0.528 134 P HA -0.139 nan 4.420 nan 0.000 0.215 134 P C 1.010 178.313 177.300 0.005 0.000 1.153 134 P CA 1.058 64.156 63.100 -0.004 0.000 0.853 134 P CB 0.727 32.425 31.700 -0.003 0.000 0.788 135 E N 0.117 120.323 120.200 0.010 0.000 2.107 135 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 135 E C 2.293 178.911 176.600 0.029 0.000 0.982 135 E CA 1.040 57.450 56.400 0.018 0.000 0.809 135 E CB -0.542 29.168 29.700 0.016 0.000 0.756 135 E HN 0.174 nan 8.360 nan 0.000 0.459 136 A N 1.074 123.911 122.820 0.028 0.000 1.902 136 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 136 A C 2.511 180.125 177.584 0.050 0.000 1.181 136 A CA 1.143 53.204 52.037 0.039 0.000 0.623 136 A CB -0.644 18.372 19.000 0.028 0.000 0.818 136 A HN 0.115 nan 8.150 nan 0.000 0.443 137 V N -0.176 119.751 119.914 0.022 0.000 2.358 137 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 137 V C 3.028 179.167 176.094 0.075 0.000 1.047 137 V CA 1.911 64.224 62.300 0.021 0.000 1.035 137 V CB -1.218 30.585 31.823 -0.033 0.000 0.658 137 V HN 0.600 nan 8.190 nan 0.000 0.452 138 A N -0.843 122.003 122.820 0.045 0.000 1.969 138 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 138 A C 2.522 180.137 177.584 0.052 0.000 1.169 138 A CA 1.979 54.039 52.037 0.038 0.000 0.635 138 A CB -0.685 18.327 19.000 0.020 0.000 0.810 138 A HN 0.458 nan 8.150 nan 0.000 0.445 139 S N -1.163 114.579 115.700 0.070 0.000 2.351 139 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 139 S C 1.734 176.398 174.600 0.107 0.000 1.035 139 S CA 1.794 60.040 58.200 0.078 0.000 1.031 139 S CB -0.571 62.680 63.200 0.086 0.000 0.928 139 S HN 0.594 nan 8.310 nan 0.000 0.433 140 F N 2.400 122.344 119.950 -0.010 0.000 2.063 140 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 140 F C 2.358 178.146 175.800 -0.021 0.000 1.105 140 F CA 1.684 59.678 58.000 -0.011 0.000 1.215 140 F CB -1.083 37.902 39.000 -0.025 0.000 0.972 140 F HN 0.277 nan 8.300 nan 0.000 0.483 141 A N -0.549 122.269 122.820 -0.003 0.000 1.933 141 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 141 A C 2.287 179.808 177.584 -0.106 0.000 1.175 141 A CA 1.698 53.675 52.037 -0.100 0.000 0.628 141 A CB -0.965 18.024 19.000 -0.017 0.000 0.814 141 A HN 0.580 nan 8.150 nan 0.000 0.444 142 E N -0.159 120.009 120.200 -0.053 0.000 2.077 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 142 E C 1.292 177.851 176.600 -0.068 0.000 0.989 142 E CA 1.418 57.794 56.400 -0.039 0.000 0.800 142 E CB -0.171 29.523 29.700 -0.011 0.000 0.746 142 E HN 0.516 nan 8.360 nan 0.000 0.452 143 D N 0.079 120.422 120.400 -0.095 0.000 2.104 143 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 143 D C 2.028 178.227 176.300 -0.167 0.000 0.994 143 D CA 0.968 54.901 54.000 -0.113 0.000 0.830 143 D CB -0.245 40.485 40.800 -0.117 0.000 0.959 143 D HN 0.072 nan 8.370 nan 0.000 0.452 144 V N 0.631 120.376 119.914 -0.282 0.000 2.295 144 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 144 V C 2.560 178.553 176.094 -0.167 0.000 1.049 144 V CA 1.137 63.270 62.300 -0.279 0.000 1.024 144 V CB -0.412 31.173 31.823 -0.396 0.000 0.648 144 V HN 0.216 nan 8.190 nan 0.000 0.447 145 L N -0.371 120.780 121.223 -0.119 0.000 2.191 145 L HA -0.146 4.193 4.340 -0.000 0.000 0.212 145 L C 2.524 179.387 176.870 -0.012 0.000 1.103 145 L CA 1.028 55.845 54.840 -0.039 0.000 0.769 145 L CB -0.502 41.569 42.059 0.021 0.000 0.908 145 L HN 0.254 nan 8.230 nan 0.000 0.438 146 K N -0.262 120.118 120.400 -0.034 0.000 2.211 146 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 146 K C 1.885 178.474 176.600 -0.019 0.000 1.050 146 K CA 0.931 57.208 56.287 -0.016 0.000 0.945 146 K CB -0.133 32.355 32.500 -0.020 0.000 0.732 146 K HN 0.327 nan 8.250 nan 0.000 0.451 147 Q N 0.058 119.831 119.800 -0.044 0.000 2.356 147 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 147 Q C 0.974 176.944 176.000 -0.049 0.000 0.901 147 Q CA 0.100 55.878 55.803 -0.042 0.000 0.938 147 Q CB 0.305 29.012 28.738 -0.051 0.000 1.081 147 Q HN 0.253 nan 8.270 nan 0.000 0.517 148 L N 0.000 121.179 121.223 -0.073 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.780 54.840 -0.101 0.000 0.813 148 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502