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 2ove_1_A DATA FIRST_RESID 11 DATA SEQUENCE SPISTIQPKA NFDAQQFAGT WLLVAVGSAA RXXXXXXXXA EATTLHVAPQ DATA SEQUENCE GTAMAVSTFR KLDGIcWQVR QLYGDTGVLG RFLLQARGAR GAVHVVVAET DATA SEQUENCE DYQSFAVLYL ERAGQLSVKL YARSLPVSDS VLSGFEQRVQ EAHLTEDQIF DATA SEQUENCE YFPKYGFcEA ADQFHVLDEV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.567 174.600 -0.055 0.000 1.055 11 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 11 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 12 P HA 0.054 nan 4.420 nan 0.000 0.218 12 P C 1.380 178.649 177.300 -0.053 0.000 1.149 12 P CA 0.418 63.510 63.100 -0.014 0.000 0.817 12 P CB 0.135 31.855 31.700 0.032 0.000 0.785 13 I N -0.435 120.099 120.570 -0.060 0.000 3.001 13 I HA -0.154 4.016 4.170 -0.001 0.000 0.268 13 I C 1.569 177.605 176.117 -0.136 0.000 1.267 13 I CA 0.996 62.240 61.300 -0.094 0.000 1.472 13 I CB -0.058 37.918 38.000 -0.039 0.000 1.089 13 I HN 0.002 nan 8.210 nan 0.000 0.468 14 S N -1.262 114.361 115.700 -0.127 0.000 2.527 14 S HA -0.092 4.378 4.470 -0.001 0.000 0.222 14 S C 1.757 176.289 174.600 -0.112 0.000 0.985 14 S CA 0.792 58.917 58.200 -0.125 0.000 0.921 14 S CB -0.737 62.393 63.200 -0.116 0.000 0.772 14 S HN 0.580 nan 8.310 nan 0.000 0.529 15 T N -0.385 114.101 114.554 -0.113 0.000 3.107 15 T HA 0.401 4.750 4.350 -0.001 0.000 0.249 15 T C 0.387 174.998 174.700 -0.148 0.000 1.096 15 T CA -0.411 61.626 62.100 -0.104 0.000 1.012 15 T CB -0.643 68.179 68.868 -0.076 0.000 0.977 15 T HN 0.410 nan 8.240 nan 0.000 0.527 16 I N 1.995 122.441 120.570 -0.206 0.000 2.353 16 I HA 0.372 4.541 4.170 -0.001 0.000 0.293 16 I C -0.247 175.753 176.117 -0.195 0.000 0.992 16 I CA -0.971 60.154 61.300 -0.291 0.000 1.268 16 I CB 1.478 39.161 38.000 -0.528 0.000 1.387 16 I HN -0.027 nan 8.210 nan 0.000 0.478 17 Q N 7.451 127.162 119.800 -0.149 0.000 2.279 17 Q HA 0.346 4.685 4.340 -0.001 0.000 0.256 17 Q C -2.309 173.650 176.000 -0.069 0.000 0.937 17 Q CA -1.336 54.414 55.803 -0.089 0.000 0.933 17 Q CB 0.820 29.527 28.738 -0.051 0.000 1.189 17 Q HN 0.303 nan 8.270 nan 0.000 0.417 18 P HA 0.054 nan 4.420 nan 0.000 0.274 18 P C -1.136 176.167 177.300 0.004 0.000 1.246 18 P CA -0.714 62.352 63.100 -0.056 0.000 0.795 18 P CB 0.570 32.206 31.700 -0.105 0.000 1.006 19 K N 1.833 122.258 120.400 0.042 0.000 2.491 19 K HA 0.231 4.550 4.320 -0.001 0.000 0.279 19 K C -0.347 176.333 176.600 0.133 0.000 1.026 19 K CA 0.165 56.515 56.287 0.105 0.000 1.070 19 K CB -0.707 31.906 32.500 0.189 0.000 0.887 19 K HN 0.502 nan 8.250 nan 0.000 0.481 20 A N 5.418 128.297 122.820 0.099 0.000 2.546 20 A HA 0.090 4.409 4.320 -0.001 0.000 0.243 20 A C -0.080 177.583 177.584 0.131 0.000 1.063 20 A CA 0.246 52.339 52.037 0.092 0.000 0.757 20 A CB -0.340 18.701 19.000 0.069 0.000 0.991 20 A HN 0.976 nan 8.150 nan 0.000 0.503 21 N N -0.081 118.691 118.700 0.119 0.000 2.721 21 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 21 N C -0.253 175.363 175.510 0.177 0.000 1.072 21 N CA 1.217 54.340 53.050 0.121 0.000 0.710 21 N CB -1.485 37.053 38.487 0.085 0.000 0.993 21 N HN 0.772 nan 8.380 nan 0.000 0.547 22 F N 1.743 121.753 119.950 0.100 0.000 2.579 22 F HA -0.055 4.471 4.527 -0.002 0.000 0.397 22 F C 0.757 176.656 175.800 0.165 0.000 1.027 22 F CA 0.268 58.371 58.000 0.172 0.000 1.217 22 F CB 0.424 39.475 39.000 0.084 0.000 0.986 22 F HN 0.030 nan 8.300 nan 0.000 0.551 23 D N 5.720 125.730 120.400 -0.650 0.000 2.460 23 D HA 0.365 5.004 4.640 -0.001 0.000 0.232 23 D C 0.662 176.504 176.300 -0.763 0.000 1.079 23 D CA 0.137 53.789 54.000 -0.581 0.000 0.864 23 D CB 1.449 41.947 40.800 -0.503 0.000 1.048 23 D HN 0.682 nan 8.370 nan 0.000 0.523 24 A N 4.069 126.661 122.820 -0.381 0.000 1.940 24 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 24 A C 1.924 179.501 177.584 -0.011 0.000 1.176 24 A CA 1.265 53.299 52.037 -0.005 0.000 0.631 24 A CB -0.277 18.881 19.000 0.264 0.000 0.814 24 A HN 0.587 nan 8.150 nan 0.000 0.446 25 Q N -0.331 119.408 119.800 -0.101 0.000 2.096 25 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 25 Q C 2.076 177.987 176.000 -0.149 0.000 0.982 25 Q CA 1.877 57.621 55.803 -0.100 0.000 0.850 25 Q CB -0.405 28.265 28.738 -0.112 0.000 0.901 25 Q HN 0.842 nan 8.270 nan 0.000 0.422 26 Q N -1.162 118.451 119.800 -0.312 0.000 2.311 26 Q HA -0.003 4.336 4.340 -0.001 0.000 0.203 26 Q C 1.509 177.447 176.000 -0.103 0.000 0.954 26 Q CA 0.295 55.868 55.803 -0.384 0.000 0.885 26 Q CB 0.058 28.236 28.738 -0.934 0.000 0.963 26 Q HN 0.264 nan 8.270 nan 0.000 0.471 27 F N 1.040 120.926 119.950 -0.106 0.000 2.664 27 F HA 0.221 4.748 4.527 -0.001 0.000 0.296 27 F C 0.993 176.993 175.800 0.335 0.000 1.125 27 F CA -0.356 57.844 58.000 0.334 0.000 1.444 27 F CB 0.210 39.419 39.000 0.350 0.000 1.114 27 F HN -0.111 nan 8.300 nan 0.000 0.576 28 A N 0.789 123.680 122.820 0.118 0.000 2.475 28 A HA 0.445 4.764 4.320 -0.001 0.000 0.239 28 A C 0.963 178.467 177.584 -0.133 0.000 1.087 28 A CA 0.664 52.707 52.037 0.011 0.000 0.779 28 A CB -0.966 18.025 19.000 -0.016 0.000 1.036 28 A HN 0.987 nan 8.150 nan 0.000 0.506 29 G N -1.056 107.649 108.800 -0.159 0.000 2.472 29 G HA2 0.163 4.122 3.960 -0.001 0.000 0.205 29 G HA3 0.163 4.122 3.960 -0.001 0.000 0.205 29 G C -0.214 174.504 174.900 -0.305 0.000 1.270 29 G CA -0.171 44.760 45.100 -0.282 0.000 0.974 29 G HN 1.381 nan 8.290 nan 0.000 0.542 30 T N 0.613 114.923 114.554 -0.407 0.000 2.837 30 T HA 0.588 4.937 4.350 -0.001 0.000 0.285 30 T C -0.837 173.602 174.700 -0.435 0.000 0.984 30 T CA 0.374 62.318 62.100 -0.259 0.000 1.049 30 T CB 0.924 69.671 68.868 -0.200 0.000 0.947 30 T HN 0.504 nan 8.240 nan 0.000 0.472 31 W N 2.333 123.586 121.300 -0.078 0.000 2.819 31 W HA 0.644 5.303 4.660 -0.001 0.000 0.337 31 W C -1.074 175.492 176.519 0.078 0.000 1.077 31 W CA -0.959 56.349 57.345 -0.061 0.000 1.226 31 W CB 1.308 30.643 29.460 -0.208 0.000 1.419 31 W HN 0.337 nan 8.180 nan 0.000 0.502 32 L N 4.097 125.551 121.223 0.384 0.000 2.322 32 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 32 L C -0.377 176.719 176.870 0.377 0.000 1.014 32 L CA -1.293 53.715 54.840 0.279 0.000 0.815 32 L CB 1.041 43.061 42.059 -0.066 0.000 1.247 32 L HN 0.198 nan 8.230 nan 0.000 0.421 33 L N 3.794 125.199 121.223 0.304 0.000 2.418 33 L HA 0.147 4.486 4.340 -0.001 0.000 0.274 33 L C 0.450 177.266 176.870 -0.090 0.000 1.135 33 L CA 0.641 55.379 54.840 -0.171 0.000 0.870 33 L CB 1.266 43.083 42.059 -0.405 0.000 1.154 33 L HN 0.477 nan 8.230 nan 0.000 0.462 34 V N 4.694 124.484 119.914 -0.206 0.000 2.521 34 V HA 0.520 4.639 4.120 -0.001 0.000 0.239 34 V C 0.756 176.819 176.094 -0.052 0.000 1.053 34 V CA 0.867 63.138 62.300 -0.047 0.000 1.073 34 V CB -0.212 31.571 31.823 -0.067 0.000 0.746 34 V HN 0.914 nan 8.190 nan 0.000 0.476 35 A N -0.839 121.787 122.820 -0.323 0.000 2.606 35 A HA 0.760 5.079 4.320 -0.001 0.000 0.293 35 A C -1.672 175.759 177.584 -0.254 0.000 1.082 35 A CA -0.360 51.536 52.037 -0.234 0.000 0.685 35 A CB 2.084 20.825 19.000 -0.430 0.000 1.284 35 A HN 0.014 nan 8.150 nan 0.000 0.408 36 V N 0.192 120.175 119.914 0.115 0.000 2.686 36 V HA 0.724 4.843 4.120 -0.001 0.000 0.306 36 V C 0.385 176.686 176.094 0.346 0.000 1.065 36 V CA -0.019 62.411 62.300 0.216 0.000 0.894 36 V CB 2.176 34.145 31.823 0.243 0.000 1.004 36 V HN 1.480 nan 8.190 nan 0.000 0.424 37 G N 1.740 110.717 108.800 0.294 0.000 2.437 37 G HA2 0.629 4.588 3.960 -0.001 0.000 0.315 37 G HA3 0.629 4.588 3.960 -0.001 0.000 0.315 37 G C -0.661 174.333 174.900 0.157 0.000 1.210 37 G CA -0.305 44.887 45.100 0.154 0.000 0.943 37 G HN 0.762 nan 8.290 nan 0.000 0.471 38 S N 0.605 116.443 115.700 0.230 0.000 2.547 38 S HA 0.617 5.086 4.470 -0.001 0.000 0.270 38 S C 0.558 175.279 174.600 0.202 0.000 1.150 38 S CA 0.295 58.602 58.200 0.179 0.000 0.850 38 S CB 1.588 64.870 63.200 0.136 0.000 1.118 38 S HN 1.265 nan 8.310 nan 0.000 0.461 39 A N 1.968 124.865 122.820 0.128 0.000 2.308 39 A HA 0.691 5.010 4.320 -0.001 0.000 0.217 39 A C 1.030 178.665 177.584 0.085 0.000 1.216 39 A CA 0.548 52.652 52.037 0.112 0.000 0.864 39 A CB -0.599 18.448 19.000 0.079 0.000 0.902 39 A HN 1.391 nan 8.150 nan 0.000 0.499 40 A N 1.451 124.307 122.820 0.060 0.000 2.548 40 A HA 0.415 4.735 4.320 -0.001 0.000 0.247 40 A C 0.874 178.453 177.584 -0.007 0.000 1.067 40 A CA -0.243 51.803 52.037 0.014 0.000 0.757 40 A CB -0.132 18.861 19.000 -0.011 0.000 0.996 40 A HN 0.712 nan 8.150 nan 0.000 0.504 51 E N -0.513 119.662 120.200 -0.041 0.000 3.666 51 E HA 0.746 5.095 4.350 -0.001 0.000 0.299 51 E C 0.569 177.175 176.600 0.010 0.000 0.666 51 E CA 0.359 56.782 56.400 0.038 0.000 1.878 51 E CB 0.053 29.710 29.700 -0.072 0.000 2.004 51 E HN 1.635 nan 8.360 nan 0.000 0.422 52 A N 0.405 123.202 122.820 -0.038 0.000 1.815 52 A HA -0.116 4.203 4.320 -0.001 0.000 0.239 52 A C -0.344 177.166 177.584 -0.123 0.000 1.327 52 A CA 0.857 52.649 52.037 -0.409 0.000 0.710 52 A CB -2.231 16.382 19.000 -0.645 0.000 1.192 52 A HN 0.208 nan 8.150 nan 0.000 0.255 53 T N 2.465 117.042 114.554 0.037 0.000 2.888 53 T HA 0.779 5.128 4.350 -0.001 0.000 0.284 53 T C 0.205 175.136 174.700 0.385 0.000 1.017 53 T CA 0.089 62.297 62.100 0.179 0.000 1.022 53 T CB 1.799 70.691 68.868 0.041 0.000 1.013 53 T HN 0.832 nan 8.240 nan 0.000 0.465 54 T N 2.825 117.600 114.554 0.368 0.000 2.876 54 T HA 0.618 4.968 4.350 -0.001 0.000 0.289 54 T C -0.743 174.147 174.700 0.317 0.000 1.014 54 T CA -0.666 61.644 62.100 0.350 0.000 0.986 54 T CB 0.868 69.894 68.868 0.262 0.000 1.021 54 T HN 0.332 nan 8.240 nan 0.000 0.458 55 L N 2.541 123.940 121.223 0.294 0.000 2.346 55 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 55 L C -0.301 176.783 176.870 0.356 0.000 1.007 55 L CA -0.898 54.079 54.840 0.229 0.000 0.818 55 L CB 1.733 43.818 42.059 0.045 0.000 1.284 55 L HN 0.649 nan 8.230 nan 0.000 0.424 56 H N 1.904 121.069 119.070 0.158 0.000 2.708 56 H HA 0.439 4.994 4.556 -0.002 0.000 0.320 56 H C -1.094 174.251 175.328 0.027 0.000 0.991 56 H CA -0.739 55.376 56.048 0.112 0.000 1.243 56 H CB 2.306 32.208 29.762 0.234 0.000 1.446 56 H HN 0.218 nan 8.280 nan 0.000 0.502 57 V N 2.789 122.756 119.914 0.088 0.000 2.398 57 V HA 0.589 4.708 4.120 -0.001 0.000 0.286 57 V C -0.135 175.967 176.094 0.014 0.000 1.026 57 V CA -0.635 61.678 62.300 0.023 0.000 0.868 57 V CB 1.360 33.217 31.823 0.057 0.000 0.982 57 V HN 0.847 nan 8.190 nan 0.000 0.443 58 A N 6.692 129.518 122.820 0.009 0.000 2.357 58 A HA 0.851 5.170 4.320 -0.001 0.000 0.295 58 A C -2.937 174.664 177.584 0.029 0.000 1.121 58 A CA -1.730 50.314 52.037 0.013 0.000 0.742 58 A CB 1.433 20.439 19.000 0.010 0.000 1.181 58 A HN 0.629 nan 8.150 nan 0.000 0.454 59 P HA 0.131 nan 4.420 nan 0.000 0.266 59 P C -0.513 176.822 177.300 0.059 0.000 1.195 59 P CA 0.292 63.437 63.100 0.075 0.000 0.768 59 P CB 0.448 32.193 31.700 0.075 0.000 0.838 60 Q N 2.099 121.945 119.800 0.076 0.000 3.122 60 Q HA 0.401 4.740 4.340 -0.001 0.000 0.282 60 Q C 0.650 176.696 176.000 0.077 0.000 0.947 60 Q CA -0.004 55.838 55.803 0.063 0.000 0.812 60 Q CB -0.265 28.509 28.738 0.059 0.000 1.333 60 Q HN 0.731 nan 8.270 nan 0.000 0.430 61 G N 0.731 109.573 108.800 0.070 0.000 2.720 61 G HA2 -0.467 3.492 3.960 -0.001 0.000 0.293 61 G HA3 -0.467 3.492 3.960 -0.001 0.000 0.293 61 G C 0.739 175.700 174.900 0.101 0.000 1.256 61 G CA 0.843 45.986 45.100 0.070 0.000 0.974 61 G HN 0.645 nan 8.290 nan 0.000 0.551 62 T N -0.385 114.237 114.554 0.114 0.000 3.010 62 T HA 0.634 4.983 4.350 -0.001 0.000 0.252 62 T C 1.544 176.391 174.700 0.244 0.000 1.047 62 T CA 1.757 63.948 62.100 0.151 0.000 1.140 62 T CB -0.190 68.742 68.868 0.107 0.000 0.885 62 T HN 1.911 nan 8.240 nan 0.000 0.464 63 A N 1.506 124.455 122.820 0.216 0.000 2.259 63 A HA 0.766 5.086 4.320 -0.001 0.000 0.278 63 A C -0.051 177.658 177.584 0.208 0.000 1.107 63 A CA -0.717 51.483 52.037 0.271 0.000 0.828 63 A CB 0.269 19.383 19.000 0.190 0.000 1.111 63 A HN 0.477 nan 8.150 nan 0.000 0.498 64 M N 0.628 120.300 119.600 0.120 0.000 2.263 64 M HA 0.463 4.942 4.480 -0.001 0.000 0.295 64 M C -0.272 175.990 176.300 -0.065 0.000 1.028 64 M CA -0.350 54.941 55.300 -0.015 0.000 0.921 64 M CB 2.034 34.518 32.600 -0.192 0.000 1.601 64 M HN 0.764 nan 8.290 nan 0.000 0.440 65 A N 3.401 126.198 122.820 -0.038 0.000 2.362 65 A HA 0.627 4.946 4.320 -0.001 0.000 0.276 65 A C -0.420 177.091 177.584 -0.122 0.000 1.153 65 A CA -0.390 51.622 52.037 -0.043 0.000 0.813 65 A CB 0.252 19.251 19.000 -0.001 0.000 1.081 65 A HN 0.641 nan 8.150 nan 0.000 0.507 66 V N 2.842 122.645 119.914 -0.185 0.000 2.483 66 V HA 0.405 4.524 4.120 -0.001 0.000 0.297 66 V C 0.169 176.180 176.094 -0.137 0.000 1.027 66 V CA -0.385 61.758 62.300 -0.261 0.000 0.855 66 V CB 1.802 33.203 31.823 -0.704 0.000 0.995 66 V HN 0.870 nan 8.190 nan 0.000 0.424 67 S N 2.999 118.656 115.700 -0.072 0.000 2.451 67 S HA 0.687 5.156 4.470 -0.001 0.000 0.301 67 S C 0.109 174.585 174.600 -0.207 0.000 1.116 67 S CA -0.522 57.578 58.200 -0.167 0.000 1.093 67 S CB 1.463 64.585 63.200 -0.129 0.000 1.017 67 S HN 0.941 nan 8.310 nan 0.000 0.482 68 T N 1.214 115.575 114.554 -0.323 0.000 2.797 68 T HA 0.741 5.090 4.350 -0.001 0.000 0.279 68 T C -0.831 173.644 174.700 -0.376 0.000 0.991 68 T CA -0.552 61.442 62.100 -0.177 0.000 0.979 68 T CB 0.331 69.169 68.868 -0.050 0.000 0.943 68 T HN 0.269 nan 8.240 nan 0.000 0.444 69 F N 2.137 122.095 119.950 0.013 0.000 2.507 69 F HA 0.665 5.191 4.527 -0.001 0.000 0.325 69 F C 0.567 176.420 175.800 0.089 0.000 1.116 69 F CA -1.027 56.995 58.000 0.037 0.000 0.930 69 F CB 2.169 41.145 39.000 -0.039 0.000 1.146 69 F HN 0.737 nan 8.300 nan 0.000 0.447 70 R N 1.661 122.329 120.500 0.279 0.000 2.604 70 R HA 0.524 4.863 4.340 -0.001 0.000 0.281 70 R C -1.627 174.816 176.300 0.237 0.000 1.020 70 R CA -1.111 55.116 56.100 0.212 0.000 0.899 70 R CB 2.109 32.495 30.300 0.142 0.000 1.205 70 R HN 0.598 nan 8.270 nan 0.000 0.450 71 K N 4.618 125.117 120.400 0.165 0.000 2.264 71 K HA 0.313 4.632 4.320 -0.001 0.000 0.277 71 K C -1.082 175.598 176.600 0.133 0.000 1.067 71 K CA -0.491 55.885 56.287 0.149 0.000 0.900 71 K CB 0.686 33.241 32.500 0.091 0.000 1.124 71 K HN 0.602 nan 8.250 nan 0.000 0.469 72 L N 4.663 126.010 121.223 0.206 0.000 2.305 72 L HA 0.266 4.605 4.340 -0.001 0.000 0.284 72 L C -0.271 176.687 176.870 0.147 0.000 1.013 72 L CA -0.787 54.146 54.840 0.156 0.000 0.819 72 L CB 1.621 43.771 42.059 0.151 0.000 1.227 72 L HN 0.797 nan 8.230 nan 0.000 0.417 73 D N 3.455 123.908 120.400 0.088 0.000 2.737 73 D HA -0.226 4.413 4.640 -0.001 0.000 0.233 73 D C 1.181 177.519 176.300 0.064 0.000 1.155 73 D CA 1.371 55.415 54.000 0.073 0.000 0.667 73 D CB -0.614 40.234 40.800 0.080 0.000 1.060 73 D HN 1.149 nan 8.370 nan 0.000 0.427 74 G N -0.858 107.978 108.800 0.060 0.000 2.241 74 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.244 74 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.244 74 G C 0.406 175.310 174.900 0.006 0.000 0.998 74 G CA 0.234 45.356 45.100 0.036 0.000 0.621 74 G HN 0.512 nan 8.290 nan 0.000 0.519 75 I N 1.342 121.911 120.570 -0.002 0.000 2.331 75 I HA 0.396 4.565 4.170 -0.001 0.000 0.292 75 I C 0.787 176.843 176.117 -0.101 0.000 0.998 75 I CA -0.853 60.352 61.300 -0.158 0.000 1.267 75 I CB 1.535 39.324 38.000 -0.351 0.000 1.386 75 I HN 0.213 nan 8.210 nan 0.000 0.476 76 c N 7.558 126.063 118.600 -0.159 0.000 2.394 76 c HA 0.371 4.940 4.570 -0.001 0.000 0.362 76 c C -0.502 173.557 174.090 -0.052 0.000 1.268 76 c CA -0.538 55.798 56.329 0.013 0.000 1.828 76 c CB -0.794 41.757 42.510 0.068 0.000 2.442 76 c HN 0.700 nan 8.230 nan 0.000 0.549 77 W N 3.927 125.273 121.300 0.077 0.000 2.627 77 W HA 0.572 5.231 4.660 -0.002 0.000 0.339 77 W C -0.033 176.503 176.519 0.030 0.000 1.058 77 W CA -0.298 57.098 57.345 0.085 0.000 1.223 77 W CB 0.842 30.339 29.460 0.063 0.000 1.389 77 W HN 0.603 nan 8.180 nan 0.000 0.541 78 Q N 1.610 121.519 119.800 0.180 0.000 2.356 78 Q HA 0.703 5.042 4.340 -0.001 0.000 0.270 78 Q C -1.883 174.049 176.000 -0.113 0.000 1.058 78 Q CA -0.641 55.038 55.803 -0.207 0.000 0.802 78 Q CB 2.177 30.714 28.738 -0.336 0.000 1.303 78 Q HN 0.406 nan 8.270 nan 0.000 0.444 79 V N 4.181 123.964 119.914 -0.217 0.000 2.483 79 V HA 0.500 4.619 4.120 -0.001 0.000 0.297 79 V C -0.627 175.382 176.094 -0.141 0.000 1.027 79 V CA -0.733 61.505 62.300 -0.103 0.000 0.855 79 V CB 1.642 33.434 31.823 -0.052 0.000 0.995 79 V HN 0.773 nan 8.190 nan 0.000 0.424 80 R N 4.143 124.593 120.500 -0.084 0.000 2.229 80 R HA 0.661 5.000 4.340 -0.001 0.000 0.328 80 R C -0.600 175.691 176.300 -0.015 0.000 1.009 80 R CA -0.417 55.645 56.100 -0.063 0.000 0.864 80 R CB 1.476 31.753 30.300 -0.040 0.000 1.085 80 R HN 0.705 nan 8.270 nan 0.000 0.453 81 Q N 1.476 121.278 119.800 0.003 0.000 2.528 81 Q HA 0.512 4.851 4.340 -0.001 0.000 0.289 81 Q C -1.489 174.561 176.000 0.084 0.000 1.091 81 Q CA -1.261 54.581 55.803 0.065 0.000 0.797 81 Q CB 2.414 31.238 28.738 0.143 0.000 1.466 81 Q HN 0.221 nan 8.270 nan 0.000 0.436 82 L N 1.119 122.429 121.223 0.144 0.000 2.372 82 L HA 0.413 4.752 4.340 -0.001 0.000 0.274 82 L C -1.889 175.154 176.870 0.288 0.000 0.988 82 L CA -0.387 54.546 54.840 0.155 0.000 0.833 82 L CB 1.013 43.129 42.059 0.095 0.000 1.236 82 L HN 0.480 nan 8.230 nan 0.000 0.410 83 Y N 4.120 124.402 120.300 -0.032 0.000 2.600 83 Y HA 0.513 5.062 4.550 -0.002 0.000 0.351 83 Y C 1.140 177.123 175.900 0.139 0.000 1.042 83 Y CA -0.805 57.282 58.100 -0.022 0.000 1.333 83 Y CB 0.718 38.998 38.460 -0.300 0.000 1.172 83 Y HN 0.708 nan 8.280 nan 0.000 0.517 84 G N 2.631 111.580 108.800 0.249 0.000 2.491 84 G HA2 0.005 3.964 3.960 -0.001 0.000 0.242 84 G HA3 0.005 3.964 3.960 -0.001 0.000 0.242 84 G C -0.281 174.779 174.900 0.266 0.000 1.266 84 G CA -0.524 44.706 45.100 0.215 0.000 0.844 84 G HN 0.523 nan 8.290 nan 0.000 0.571 85 D N 0.240 120.757 120.400 0.196 0.000 2.390 85 D HA 0.091 4.730 4.640 -0.001 0.000 0.249 85 D C 1.484 177.782 176.300 -0.003 0.000 1.144 85 D CA 0.253 54.299 54.000 0.077 0.000 0.880 85 D CB 1.111 41.958 40.800 0.079 0.000 1.182 85 D HN 0.343 nan 8.370 nan 0.000 0.451 86 T N 0.261 114.758 114.554 -0.095 0.000 3.092 86 T HA 0.360 4.710 4.350 -0.001 0.000 0.258 86 T C 1.305 175.960 174.700 -0.074 0.000 1.031 86 T CA 0.384 62.442 62.100 -0.070 0.000 0.925 86 T CB 0.286 69.105 68.868 -0.082 0.000 1.036 86 T HN 0.585 nan 8.240 nan 0.000 0.544 87 G N 0.581 109.332 108.800 -0.081 0.000 2.195 87 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 87 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 87 G C -0.026 174.826 174.900 -0.081 0.000 0.984 87 G CA -0.063 45.001 45.100 -0.061 0.000 0.633 87 G HN 0.755 nan 8.290 nan 0.000 0.525 88 V N 2.201 122.036 119.914 -0.132 0.000 2.444 88 V HA 0.519 4.638 4.120 -0.001 0.000 0.294 88 V C 0.856 176.824 176.094 -0.211 0.000 1.022 88 V CA -0.849 61.368 62.300 -0.138 0.000 0.850 88 V CB 1.655 33.396 31.823 -0.136 0.000 0.992 88 V HN 0.349 nan 8.190 nan 0.000 0.426 89 L N 4.922 126.067 121.223 -0.129 0.000 2.559 89 L HA 0.314 4.653 4.340 -0.001 0.000 0.274 89 L C 1.484 178.230 176.870 -0.207 0.000 1.205 89 L CA 1.540 56.322 54.840 -0.098 0.000 0.907 89 L CB 0.052 42.148 42.059 0.062 0.000 1.153 89 L HN 1.036 nan 8.230 nan 0.000 0.490 90 G N 2.776 111.270 108.800 -0.511 0.000 2.195 90 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.246 90 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.246 90 G C 0.305 174.770 174.900 -0.725 0.000 0.984 90 G CA 0.075 44.710 45.100 -0.775 0.000 0.633 90 G HN 0.598 nan 8.290 nan 0.000 0.525 91 R N -0.042 119.976 120.500 -0.803 0.000 2.343 91 R HA 0.706 5.045 4.340 -0.001 0.000 0.320 91 R C -0.812 175.039 176.300 -0.748 0.000 0.956 91 R CA -0.619 55.158 56.100 -0.540 0.000 0.836 91 R CB 0.408 30.532 30.300 -0.295 0.000 1.151 91 R HN 0.039 nan 8.270 nan 0.000 0.450 92 F N 3.302 123.185 119.950 -0.111 0.000 2.618 92 F HA 0.546 5.074 4.527 0.000 0.000 0.332 92 F C -0.674 175.052 175.800 -0.122 0.000 1.061 92 F CA -1.189 56.755 58.000 -0.093 0.000 0.974 92 F CB 1.526 40.484 39.000 -0.070 0.000 1.310 92 F HN 0.267 nan 8.300 nan 0.000 0.491 93 L N 2.254 123.523 121.223 0.076 0.000 2.409 93 L HA 0.605 4.945 4.340 -0.001 0.000 0.272 93 L C -1.688 175.102 176.870 -0.134 0.000 0.980 93 L CA -0.692 54.102 54.840 -0.076 0.000 0.826 93 L CB 1.645 43.676 42.059 -0.046 0.000 1.268 93 L HN 0.565 nan 8.230 nan 0.000 0.407 94 L N 4.810 125.888 121.223 -0.242 0.000 2.315 94 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 94 L C 0.053 176.833 176.870 -0.150 0.000 1.088 94 L CA 0.241 54.963 54.840 -0.197 0.000 0.899 94 L CB 0.481 42.390 42.059 -0.251 0.000 1.277 94 L HN 0.701 nan 8.230 nan 0.000 0.431 95 Q N 2.946 122.691 119.800 -0.091 0.000 2.333 95 Q HA 0.240 4.579 4.340 -0.001 0.000 0.299 95 Q C 0.433 176.391 176.000 -0.070 0.000 1.067 95 Q CA 0.424 56.181 55.803 -0.078 0.000 0.943 95 Q CB 0.510 29.226 28.738 -0.036 0.000 1.233 95 Q HN 0.827 nan 8.270 nan 0.000 0.401 96 A N 3.280 126.059 122.820 -0.070 0.000 2.531 96 A HA 0.038 4.357 4.320 -0.001 0.000 0.236 96 A C -0.006 177.559 177.584 -0.032 0.000 1.062 96 A CA 0.113 52.118 52.037 -0.052 0.000 0.760 96 A CB 0.321 19.295 19.000 -0.043 0.000 0.995 96 A HN 0.625 nan 8.150 nan 0.000 0.501 97 R N 2.486 122.970 120.500 -0.027 0.000 3.057 97 R HA 0.340 4.680 4.340 -0.001 0.000 0.291 97 R C 1.225 177.517 176.300 -0.014 0.000 1.394 97 R CA 0.496 56.586 56.100 -0.017 0.000 1.630 97 R CB -0.005 30.286 30.300 -0.014 0.000 1.268 97 R HN 1.424 nan 8.270 nan 0.000 0.621 98 G N 1.662 110.455 108.800 -0.012 0.000 4.430 98 G HA2 -0.514 3.445 3.960 -0.001 0.000 0.332 98 G HA3 -0.514 3.445 3.960 -0.001 0.000 0.332 98 G C 0.951 175.844 174.900 -0.011 0.000 1.338 98 G CA 0.797 45.891 45.100 -0.010 0.000 1.024 98 G HN 0.528 nan 8.290 nan 0.000 0.750 99 A N 0.812 123.626 122.820 -0.011 0.000 1.935 99 A HA 0.389 4.708 4.320 -0.001 0.000 0.214 99 A C 1.664 179.238 177.584 -0.015 0.000 1.178 99 A CA 1.671 53.701 52.037 -0.012 0.000 0.640 99 A CB -0.173 18.820 19.000 -0.011 0.000 0.825 99 A HN 0.806 nan 8.150 nan 0.000 0.447 100 R N 1.046 121.535 120.500 -0.019 0.000 2.370 100 R HA 0.289 4.629 4.340 -0.001 0.000 0.309 100 R C 0.407 176.690 176.300 -0.029 0.000 1.059 100 R CA 0.272 56.358 56.100 -0.024 0.000 0.981 100 R CB 0.065 30.350 30.300 -0.026 0.000 0.972 100 R HN 0.299 nan 8.270 nan 0.000 0.437 101 G N 2.737 111.520 108.800 -0.029 0.000 2.544 101 G HA2 0.312 4.271 3.960 -0.001 0.000 0.242 101 G HA3 0.312 4.271 3.960 -0.001 0.000 0.242 101 G C -0.295 174.569 174.900 -0.060 0.000 1.247 101 G CA -0.193 44.887 45.100 -0.033 0.000 0.840 101 G HN 0.891 nan 8.290 nan 0.000 0.578 102 A N 0.152 122.922 122.820 -0.084 0.000 2.483 102 A HA 0.463 4.782 4.320 -0.001 0.000 0.238 102 A C 0.084 177.541 177.584 -0.212 0.000 1.070 102 A CA 0.005 51.944 52.037 -0.163 0.000 0.770 102 A CB 0.473 19.349 19.000 -0.208 0.000 1.008 102 A HN 1.011 nan 8.150 nan 0.000 0.497 103 V N 4.353 124.106 119.914 -0.269 0.000 2.407 103 V HA 0.277 4.396 4.120 -0.001 0.000 0.291 103 V C -0.374 175.525 176.094 -0.325 0.000 1.018 103 V CA -0.648 61.514 62.300 -0.229 0.000 0.842 103 V CB 1.184 32.917 31.823 -0.150 0.000 0.996 103 V HN 0.917 nan 8.190 nan 0.000 0.426 104 H N 3.163 122.196 119.070 -0.062 0.000 2.548 104 H HA 0.587 5.142 4.556 -0.001 0.000 0.331 104 H C -0.633 174.661 175.328 -0.057 0.000 1.093 104 H CA -0.153 55.859 56.048 -0.060 0.000 1.367 104 H CB 2.179 31.919 29.762 -0.038 0.000 1.455 104 H HN 0.391 nan 8.280 nan 0.000 0.519 105 V N 4.154 124.090 119.914 0.037 0.000 2.588 105 V HA 0.262 4.382 4.120 -0.001 0.000 0.304 105 V C -0.212 175.942 176.094 0.100 0.000 1.042 105 V CA -0.752 61.569 62.300 0.036 0.000 0.877 105 V CB 2.263 34.011 31.823 -0.125 0.000 0.996 105 V HN 0.454 nan 8.190 nan 0.000 0.425 106 V N 4.881 124.861 119.914 0.110 0.000 2.525 106 V HA 0.393 4.512 4.120 -0.001 0.000 0.299 106 V C -0.326 175.809 176.094 0.068 0.000 1.034 106 V CA -0.673 61.660 62.300 0.056 0.000 0.863 106 V CB 2.201 34.038 31.823 0.023 0.000 0.999 106 V HN 0.593 nan 8.190 nan 0.000 0.423 107 V N 5.333 125.195 119.914 -0.086 0.000 2.353 107 V HA 0.561 4.680 4.120 -0.001 0.000 0.264 107 V C 0.850 176.919 176.094 -0.040 0.000 1.049 107 V CA 0.594 62.804 62.300 -0.150 0.000 0.896 107 V CB 0.655 32.169 31.823 -0.515 0.000 1.025 107 V HN 1.065 nan 8.190 nan 0.000 0.475 108 A N 4.752 127.637 122.820 0.109 0.000 3.763 108 A HA 0.453 4.772 4.320 -0.001 0.000 0.173 108 A C 0.508 178.161 177.584 0.115 0.000 1.783 108 A CA -0.335 51.788 52.037 0.144 0.000 1.617 108 A CB -0.277 18.917 19.000 0.324 0.000 1.579 108 A HN 0.686 nan 8.150 nan 0.000 0.614 109 E N -0.129 120.184 120.200 0.188 0.000 2.502 109 E HA 0.368 4.717 4.350 -0.001 0.000 0.261 109 E C -0.261 176.368 176.600 0.048 0.000 0.974 109 E CA 1.181 57.704 56.400 0.205 0.000 0.936 109 E CB 0.283 30.217 29.700 0.389 0.000 0.926 109 E HN 0.548 nan 8.360 nan 0.000 0.459 110 T N 1.531 115.938 114.554 -0.244 0.000 3.168 110 T HA 0.139 4.488 4.350 -0.001 0.000 0.373 110 T C -1.387 172.872 174.700 -0.736 0.000 1.681 110 T CA -0.709 60.927 62.100 -0.775 0.000 1.135 110 T CB 0.560 69.153 68.868 -0.459 0.000 1.477 110 T HN 0.515 nan 8.240 nan 0.000 0.480 111 D N 2.350 122.282 120.400 -0.780 0.000 2.395 111 D HA 0.141 4.780 4.640 -0.001 0.000 0.213 111 D C 1.007 177.274 176.300 -0.054 0.000 1.110 111 D CA -0.031 53.799 54.000 -0.284 0.000 0.835 111 D CB -0.457 40.330 40.800 -0.022 0.000 0.965 111 D HN 0.789 nan 8.370 nan 0.000 0.505 112 Y N 0.154 120.507 120.300 0.089 0.000 3.666 112 Y HA -0.422 4.127 4.550 -0.002 0.000 0.412 112 Y C 1.700 177.659 175.900 0.098 0.000 1.125 112 Y CA 1.991 60.237 58.100 0.243 0.000 2.428 112 Y CB -1.449 37.092 38.460 0.134 0.000 0.885 112 Y HN 0.177 nan 8.280 nan 0.000 0.504 113 Q N -0.452 119.451 119.800 0.172 0.000 2.402 113 Q HA 0.058 4.397 4.340 -0.001 0.000 0.206 113 Q C 1.886 177.892 176.000 0.010 0.000 0.919 113 Q CA 1.220 57.048 55.803 0.043 0.000 0.923 113 Q CB 0.420 29.197 28.738 0.065 0.000 1.048 113 Q HN 0.666 nan 8.270 nan 0.000 0.515 114 S N -0.969 114.804 115.700 0.123 0.000 2.917 114 S HA 0.175 4.644 4.470 -0.001 0.000 0.269 114 S C 0.067 174.927 174.600 0.433 0.000 1.072 114 S CA -0.620 57.702 58.200 0.203 0.000 0.967 114 S CB 0.125 63.479 63.200 0.256 0.000 0.906 114 S HN 0.324 nan 8.310 nan 0.000 0.463 115 F N 1.012 121.201 119.950 0.399 0.000 2.650 115 F HA 0.978 5.505 4.527 -0.002 0.000 0.320 115 F C -1.028 174.962 175.800 0.318 0.000 1.091 115 F CA -0.982 57.267 58.000 0.414 0.000 0.962 115 F CB 1.325 40.447 39.000 0.205 0.000 1.363 115 F HN 0.310 nan 8.300 nan 0.000 0.482 116 A N 1.340 124.241 122.820 0.135 0.000 2.540 116 A HA 0.676 4.995 4.320 -0.001 0.000 0.297 116 A C -2.230 175.457 177.584 0.170 0.000 1.056 116 A CA -0.721 51.251 52.037 -0.109 0.000 0.700 116 A CB 1.476 20.147 19.000 -0.550 0.000 1.280 116 A HN 0.927 nan 8.150 nan 0.000 0.398 117 V N 3.081 123.110 119.914 0.191 0.000 2.378 117 V HA 0.545 4.665 4.120 -0.001 0.000 0.288 117 V C -0.800 175.359 176.094 0.109 0.000 1.016 117 V CA -0.315 62.093 62.300 0.179 0.000 0.840 117 V CB 1.011 32.989 31.823 0.258 0.000 0.994 117 V HN 0.741 nan 8.190 nan 0.000 0.431 118 L N 5.231 126.497 121.223 0.071 0.000 2.342 118 L HA 0.630 4.969 4.340 -0.001 0.000 0.271 118 L C -0.879 175.972 176.870 -0.031 0.000 1.008 118 L CA -0.369 54.526 54.840 0.093 0.000 0.818 118 L CB 1.835 43.992 42.059 0.164 0.000 1.296 118 L HN 0.463 nan 8.230 nan 0.000 0.427 119 Y N 2.644 122.994 120.300 0.084 0.000 2.409 119 Y HA 0.723 5.272 4.550 -0.001 0.000 0.339 119 Y C -0.625 175.312 175.900 0.062 0.000 1.033 119 Y CA -0.643 57.501 58.100 0.073 0.000 1.094 119 Y CB 1.672 40.158 38.460 0.043 0.000 1.210 119 Y HN 0.272 nan 8.280 nan 0.000 0.456 120 L N 2.455 123.792 121.223 0.190 0.000 2.381 120 L HA 0.560 4.899 4.340 -0.001 0.000 0.268 120 L C -0.759 176.186 176.870 0.126 0.000 0.997 120 L CA -0.754 54.160 54.840 0.124 0.000 0.818 120 L CB 2.352 44.459 42.059 0.079 0.000 1.310 120 L HN 0.613 nan 8.230 nan 0.000 0.416 121 E N 2.750 123.020 120.200 0.116 0.000 2.275 121 E HA 0.568 4.917 4.350 -0.001 0.000 0.270 121 E C -1.429 175.235 176.600 0.107 0.000 0.882 121 E CA -0.821 55.650 56.400 0.118 0.000 0.758 121 E CB 1.915 31.693 29.700 0.130 0.000 1.195 121 E HN 0.528 nan 8.360 nan 0.000 0.419 122 R N 3.255 123.800 120.500 0.074 0.000 2.538 122 R HA 0.529 4.868 4.340 -0.001 0.000 0.292 122 R C -0.850 175.478 176.300 0.047 0.000 1.008 122 R CA 0.422 56.550 56.100 0.047 0.000 0.896 122 R CB 1.504 31.813 30.300 0.015 0.000 1.187 122 R HN 0.728 nan 8.270 nan 0.000 0.440 123 A N 2.778 125.627 122.820 0.048 0.000 2.791 123 A HA -0.182 4.137 4.320 -0.001 0.000 0.292 123 A C 1.078 178.684 177.584 0.037 0.000 1.487 123 A CA 1.587 53.645 52.037 0.037 0.000 0.760 123 A CB -2.146 16.867 19.000 0.021 0.000 1.031 123 A HN 1.942 nan 8.150 nan 0.000 0.503 124 G N -2.659 106.170 108.800 0.049 0.000 2.184 124 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.264 124 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.264 124 G C -0.039 174.886 174.900 0.040 0.000 0.975 124 G CA 0.837 45.958 45.100 0.035 0.000 0.642 124 G HN 1.375 nan 8.290 nan 0.000 0.536 125 Q N -0.232 119.597 119.800 0.049 0.000 2.331 125 Q HA 0.603 4.942 4.340 -0.001 0.000 0.257 125 Q C -0.136 175.908 176.000 0.073 0.000 0.957 125 Q CA -0.626 55.210 55.803 0.055 0.000 0.923 125 Q CB 1.930 30.695 28.738 0.046 0.000 1.212 125 Q HN 0.379 nan 8.270 nan 0.000 0.443 126 L N 1.890 123.165 121.223 0.087 0.000 2.292 126 L HA 0.387 4.726 4.340 -0.001 0.000 0.284 126 L C -0.488 176.453 176.870 0.119 0.000 1.065 126 L CA 0.384 55.296 54.840 0.119 0.000 0.806 126 L CB 1.334 43.477 42.059 0.140 0.000 1.175 126 L HN 0.439 nan 8.230 nan 0.000 0.431 127 S N 2.722 118.496 115.700 0.124 0.000 2.599 127 S HA 0.826 5.295 4.470 -0.001 0.000 0.294 127 S C -1.229 173.404 174.600 0.055 0.000 1.094 127 S CA -0.620 57.635 58.200 0.092 0.000 0.931 127 S CB 2.155 65.403 63.200 0.080 0.000 1.093 127 S HN 0.382 nan 8.310 nan 0.000 0.488 128 V N 2.304 122.220 119.914 0.003 0.000 2.588 128 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 128 V C -0.678 175.469 176.094 0.088 0.000 1.042 128 V CA -0.775 61.448 62.300 -0.129 0.000 0.877 128 V CB 1.756 33.432 31.823 -0.246 0.000 0.996 128 V HN 0.751 nan 8.190 nan 0.000 0.425 129 K N 3.636 124.035 120.400 -0.001 0.000 2.371 129 K HA 0.725 5.044 4.320 -0.001 0.000 0.251 129 K C -1.522 174.888 176.600 -0.317 0.000 0.934 129 K CA -0.917 55.279 56.287 -0.152 0.000 0.798 129 K CB 2.803 35.189 32.500 -0.191 0.000 1.204 129 K HN 0.463 nan 8.250 nan 0.000 0.427 130 L N 3.092 123.867 121.223 -0.746 0.000 2.305 130 L HA 0.460 4.799 4.340 -0.001 0.000 0.284 130 L C -1.735 174.802 176.870 -0.555 0.000 1.013 130 L CA -0.238 54.201 54.840 -0.669 0.000 0.819 130 L CB 0.513 41.850 42.059 -1.203 0.000 1.227 130 L HN 0.489 nan 8.230 nan 0.000 0.417 131 Y N 3.582 123.835 120.300 -0.079 0.000 2.468 131 Y HA 0.850 5.399 4.550 -0.001 0.000 0.342 131 Y C 0.227 176.304 175.900 0.294 0.000 1.021 131 Y CA -0.426 57.713 58.100 0.066 0.000 1.079 131 Y CB 2.159 40.608 38.460 -0.017 0.000 1.226 131 Y HN 0.779 nan 8.280 nan 0.000 0.460 132 A N 1.855 125.000 122.820 0.541 0.000 2.469 132 A HA 0.652 4.971 4.320 -0.001 0.000 0.299 132 A C 0.340 178.105 177.584 0.303 0.000 1.098 132 A CA -0.888 51.424 52.037 0.459 0.000 0.737 132 A CB 1.610 20.758 19.000 0.245 0.000 1.312 132 A HN 0.777 nan 8.150 nan 0.000 0.414 133 R N 0.255 120.779 120.500 0.039 0.000 2.161 133 R HA 0.091 4.430 4.340 -0.001 0.000 0.213 133 R C 0.250 176.448 176.300 -0.170 0.000 1.055 133 R CA 1.466 57.392 56.100 -0.289 0.000 0.996 133 R CB -0.351 29.714 30.300 -0.392 0.000 0.901 133 R HN 0.961 nan 8.270 nan 0.000 0.456 134 S N -1.190 114.472 115.700 -0.064 0.000 2.611 134 S HA 0.511 4.980 4.470 -0.001 0.000 0.268 134 S C -0.779 173.821 174.600 -0.001 0.000 1.156 134 S CA -1.058 57.102 58.200 -0.066 0.000 0.817 134 S CB 1.518 64.676 63.200 -0.071 0.000 1.122 134 S HN -0.005 nan 8.310 nan 0.000 0.466 135 L N 1.613 122.837 121.223 0.001 0.000 2.330 135 L HA 0.718 5.057 4.340 -0.001 0.000 0.271 135 L C -1.866 175.030 176.870 0.043 0.000 1.013 135 L CA -1.799 53.070 54.840 0.047 0.000 0.816 135 L CB 1.002 43.108 42.059 0.079 0.000 1.287 135 L HN 0.681 nan 8.230 nan 0.000 0.435 136 P HA 0.288 nan 4.420 nan 0.000 0.278 136 P C -0.843 176.501 177.300 0.073 0.000 1.258 136 P CA -0.452 62.690 63.100 0.070 0.000 0.811 136 P CB 1.584 33.322 31.700 0.062 0.000 1.063 137 V N -0.881 119.084 119.914 0.085 0.000 2.732 137 V HA 0.384 4.503 4.120 -0.001 0.000 0.297 137 V C 0.630 176.762 176.094 0.063 0.000 1.060 137 V CA -0.667 61.686 62.300 0.088 0.000 1.038 137 V CB 0.379 32.258 31.823 0.093 0.000 1.003 137 V HN 0.795 nan 8.190 nan 0.000 0.481 138 S N 1.893 117.624 115.700 0.051 0.000 2.572 138 S HA 0.090 4.559 4.470 -0.001 0.000 0.279 138 S C 0.584 175.194 174.600 0.016 0.000 1.341 138 S CA 0.180 58.397 58.200 0.029 0.000 1.043 138 S CB 0.783 63.993 63.200 0.018 0.000 0.887 138 S HN 0.822 nan 8.310 nan 0.000 0.516 139 D N 1.802 122.212 120.400 0.018 0.000 2.178 139 D HA -0.083 4.556 4.640 -0.001 0.000 0.201 139 D C 2.014 178.317 176.300 0.006 0.000 0.980 139 D CA 1.531 55.543 54.000 0.020 0.000 0.842 139 D CB -0.648 40.163 40.800 0.018 0.000 0.948 139 D HN 0.607 nan 8.370 nan 0.000 0.472 140 S N -0.179 115.513 115.700 -0.014 0.000 2.368 140 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 140 S C 2.056 176.605 174.600 -0.084 0.000 1.030 140 S CA 0.905 59.083 58.200 -0.037 0.000 0.999 140 S CB -0.188 62.988 63.200 -0.040 0.000 0.844 140 S HN 0.058 nan 8.310 nan 0.000 0.459 141 V N 1.549 121.380 119.914 -0.138 0.000 2.453 141 V HA -0.050 4.069 4.120 -0.001 0.000 0.247 141 V C 2.400 178.458 176.094 -0.060 0.000 1.048 141 V CA 1.516 63.663 62.300 -0.256 0.000 1.049 141 V CB -0.644 30.954 31.823 -0.375 0.000 0.672 141 V HN 0.427 nan 8.190 nan 0.000 0.457 142 L N 0.094 121.330 121.223 0.021 0.000 2.017 142 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 142 L C 2.578 179.543 176.870 0.158 0.000 1.073 142 L CA 2.144 57.063 54.840 0.132 0.000 0.745 142 L CB -0.586 41.551 42.059 0.130 0.000 0.894 142 L HN 0.282 nan 8.230 nan 0.000 0.432 143 S N -0.526 115.220 115.700 0.077 0.000 2.382 143 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 143 S C 1.924 176.547 174.600 0.038 0.000 1.027 143 S CA 0.988 59.220 58.200 0.054 0.000 0.991 143 S CB -0.934 62.281 63.200 0.024 0.000 0.823 143 S HN 0.671 nan 8.310 nan 0.000 0.469 144 G N 1.121 109.934 108.800 0.022 0.000 2.421 144 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 144 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 144 G C 1.236 176.169 174.900 0.056 0.000 1.171 144 G CA 0.815 45.923 45.100 0.013 0.000 0.775 144 G HN 0.492 nan 8.290 nan 0.000 0.543 145 F N 1.772 121.694 119.950 -0.047 0.000 2.095 145 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 145 F C 2.611 178.391 175.800 -0.033 0.000 1.104 145 F CA 2.173 60.149 58.000 -0.039 0.000 1.232 145 F CB -0.424 38.552 39.000 -0.040 0.000 0.987 145 F HN 0.284 nan 8.300 nan 0.000 0.475 146 E N -0.498 119.616 120.200 -0.144 0.000 2.118 146 E HA -0.317 4.032 4.350 -0.001 0.000 0.195 146 E C 2.112 178.586 176.600 -0.210 0.000 0.992 146 E CA 1.401 57.660 56.400 -0.236 0.000 0.804 146 E CB -0.301 29.389 29.700 -0.016 0.000 0.741 146 E HN 0.409 nan 8.360 nan 0.000 0.458 147 Q N 0.729 120.460 119.800 -0.115 0.000 2.119 147 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 147 Q C 1.870 177.805 176.000 -0.108 0.000 0.972 147 Q CA 1.398 57.150 55.803 -0.085 0.000 0.847 147 Q CB 0.132 28.848 28.738 -0.037 0.000 0.903 147 Q HN 0.011 nan 8.270 nan 0.000 0.433 148 R N -0.571 119.853 120.500 -0.126 0.000 2.090 148 R HA 0.005 4.344 4.340 -0.001 0.000 0.228 148 R C 2.263 178.463 176.300 -0.167 0.000 1.110 148 R CA 1.059 57.110 56.100 -0.081 0.000 0.973 148 R CB -1.027 29.277 30.300 0.006 0.000 0.869 148 R HN 0.234 nan 8.270 nan 0.000 0.440 149 V N 2.069 121.762 119.914 -0.368 0.000 2.295 149 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 149 V C 2.596 178.569 176.094 -0.202 0.000 1.049 149 V CA 2.269 64.353 62.300 -0.359 0.000 1.024 149 V CB -0.603 30.882 31.823 -0.564 0.000 0.648 149 V HN 0.372 nan 8.190 nan 0.000 0.447 150 Q N 0.212 119.905 119.800 -0.179 0.000 2.167 150 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 150 Q C 1.971 177.873 176.000 -0.163 0.000 0.970 150 Q CA 2.021 57.749 55.803 -0.126 0.000 0.855 150 Q CB -0.590 28.093 28.738 -0.093 0.000 0.911 150 Q HN 0.523 nan 8.270 nan 0.000 0.438 151 E N 0.210 120.306 120.200 -0.173 0.000 2.338 151 E HA -0.032 4.318 4.350 -0.001 0.000 0.197 151 E C 0.785 177.134 176.600 -0.417 0.000 1.007 151 E CA 0.968 57.227 56.400 -0.235 0.000 0.849 151 E CB -0.032 29.592 29.700 -0.127 0.000 0.774 151 E HN 0.540 nan 8.360 nan 0.000 0.506 152 A N -0.231 122.429 122.820 -0.267 0.000 2.370 152 A HA 0.066 4.386 4.320 -0.001 0.000 0.238 152 A C -0.351 177.154 177.584 -0.132 0.000 1.289 152 A CA 0.136 52.063 52.037 -0.183 0.000 0.885 152 A CB -0.644 18.378 19.000 0.036 0.000 0.961 152 A HN 0.430 nan 8.150 nan 0.000 0.499 153 H N -2.119 116.952 119.070 0.001 0.000 2.839 153 H HA -0.139 4.416 4.556 -0.002 0.000 0.298 153 H C -0.547 174.778 175.328 -0.006 0.000 1.224 153 H CA 0.676 56.722 56.048 -0.004 0.000 1.144 153 H CB -2.134 27.629 29.762 0.002 0.000 1.372 153 H HN 0.466 nan 8.280 nan 0.000 0.408 154 L N 0.672 121.915 121.223 0.032 0.000 2.346 154 L HA 0.493 4.832 4.340 -0.001 0.000 0.274 154 L C 0.986 177.842 176.870 -0.023 0.000 1.007 154 L CA -0.599 54.248 54.840 0.011 0.000 0.818 154 L CB 1.894 43.944 42.059 -0.015 0.000 1.284 154 L HN 0.330 nan 8.230 nan 0.000 0.424 155 T N -2.773 111.770 114.554 -0.018 0.000 2.847 155 T HA 0.179 4.529 4.350 -0.001 0.000 0.279 155 T C 0.965 175.625 174.700 -0.065 0.000 0.984 155 T CA -0.445 61.635 62.100 -0.033 0.000 0.988 155 T CB 1.137 69.993 68.868 -0.020 0.000 1.040 155 T HN 0.790 nan 8.240 nan 0.000 0.528 156 E N 0.127 120.292 120.200 -0.057 0.000 2.204 156 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 156 E C 0.818 177.360 176.600 -0.097 0.000 0.990 156 E CA 1.166 57.531 56.400 -0.058 0.000 0.821 156 E CB -0.278 29.409 29.700 -0.022 0.000 0.750 156 E HN 0.592 nan 8.360 nan 0.000 0.477 157 D N 0.749 121.089 120.400 -0.101 0.000 2.363 157 D HA -0.029 4.611 4.640 -0.001 0.000 0.226 157 D C 0.878 177.021 176.300 -0.260 0.000 1.020 157 D CA 0.542 54.453 54.000 -0.149 0.000 0.892 157 D CB 0.242 40.996 40.800 -0.076 0.000 0.900 157 D HN 0.401 nan 8.370 nan 0.000 0.531 158 Q N -0.112 119.552 119.800 -0.226 0.000 2.179 158 Q HA 0.275 4.614 4.340 -0.001 0.000 0.213 158 Q C 0.144 175.964 176.000 -0.300 0.000 0.833 158 Q CA -0.045 55.648 55.803 -0.184 0.000 0.990 158 Q CB 1.493 30.239 28.738 0.014 0.000 1.132 158 Q HN 0.201 nan 8.270 nan 0.000 0.493 159 I N 1.176 121.462 120.570 -0.473 0.000 2.321 159 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 159 I C -0.859 174.882 176.117 -0.627 0.000 0.998 159 I CA -0.634 60.443 61.300 -0.372 0.000 1.227 159 I CB 0.758 38.599 38.000 -0.265 0.000 1.368 159 I HN -0.055 nan 8.210 nan 0.000 0.466 160 F N 5.924 125.816 119.950 -0.098 0.000 2.427 160 F HA 0.414 4.940 4.527 -0.002 0.000 0.348 160 F C -0.407 175.347 175.800 -0.077 0.000 1.125 160 F CA -0.707 57.256 58.000 -0.062 0.000 0.989 160 F CB 0.768 39.739 39.000 -0.049 0.000 1.165 160 F HN 0.244 nan 8.300 nan 0.000 0.442 161 Y N 2.969 123.366 120.300 0.162 0.000 2.313 161 Y HA 0.431 4.980 4.550 -0.001 0.000 0.332 161 Y C -0.152 175.812 175.900 0.107 0.000 1.071 161 Y CA -0.809 57.400 58.100 0.180 0.000 1.169 161 Y CB 0.488 39.005 38.460 0.096 0.000 1.192 161 Y HN 0.368 nan 8.280 nan 0.000 0.487 162 F N 3.356 123.367 119.950 0.102 0.000 2.380 162 F HA 0.482 5.008 4.527 -0.001 0.000 0.321 162 F C -1.759 174.010 175.800 -0.052 0.000 1.103 162 F CA -2.820 55.177 58.000 -0.005 0.000 1.067 162 F CB 0.120 39.084 39.000 -0.060 0.000 1.265 162 F HN 0.342 nan 8.300 nan 0.000 0.517 163 P HA 0.078 nan 4.420 nan 0.000 0.267 163 P C -0.343 176.840 177.300 -0.194 0.000 1.200 163 P CA -0.014 62.905 63.100 -0.301 0.000 0.772 163 P CB 0.477 31.733 31.700 -0.740 0.000 0.855 164 K N 1.459 121.879 120.400 0.032 0.000 2.437 164 K HA 0.112 4.431 4.320 -0.001 0.000 0.198 164 K C -0.184 176.678 176.600 0.437 0.000 1.024 164 K CA 0.082 56.563 56.287 0.323 0.000 1.148 164 K CB -0.153 32.528 32.500 0.302 0.000 0.860 164 K HN 0.566 nan 8.250 nan 0.000 0.515 165 Y N -3.818 116.524 120.300 0.070 0.000 2.571 165 Y HA 0.569 5.118 4.550 -0.001 0.000 0.341 165 Y C 0.489 176.320 175.900 -0.116 0.000 1.076 165 Y CA -0.938 57.208 58.100 0.076 0.000 1.029 165 Y CB 1.402 39.904 38.460 0.069 0.000 1.308 165 Y HN 0.023 nan 8.280 nan 0.000 0.461 166 G N 0.657 109.503 108.800 0.075 0.000 2.184 166 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.206 166 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.206 166 G C -0.345 174.512 174.900 -0.072 0.000 0.995 166 G CA -0.371 44.701 45.100 -0.046 0.000 0.651 166 G HN 0.626 nan 8.290 nan 0.000 0.511 167 F N 0.970 120.959 119.950 0.065 0.000 2.532 167 F HA 0.510 5.036 4.527 -0.002 0.000 0.323 167 F C 1.553 177.380 175.800 0.045 0.000 1.234 167 F CA 0.545 58.581 58.000 0.060 0.000 1.323 167 F CB 0.560 39.592 39.000 0.053 0.000 1.183 167 F HN 0.667 nan 8.300 nan 0.000 0.589 168 c N -0.462 118.286 118.600 0.247 0.000 3.284 168 c HA 0.615 5.184 4.570 -0.001 0.000 0.338 168 c C -0.621 173.428 174.090 -0.068 0.000 1.237 168 c CA -0.894 55.490 56.329 0.092 0.000 1.276 168 c CB 1.336 43.908 42.510 0.102 0.000 1.601 168 c HN 1.017 nan 8.230 nan 0.000 0.494 169 E N 0.997 121.006 120.200 -0.317 0.000 3.293 169 E HA 0.562 4.911 4.350 -0.001 0.000 0.174 169 E C -0.404 175.568 176.600 -1.047 0.000 0.958 169 E CA 0.045 55.824 56.400 -1.035 0.000 1.352 169 E CB 0.759 30.077 29.700 -0.637 0.000 1.066 169 E HN 1.629 nan 8.360 nan 0.000 0.448 170 A N 0.647 123.218 122.820 -0.415 0.000 2.512 170 A HA 0.746 5.066 4.320 -0.001 0.000 0.294 170 A C -1.244 176.412 177.584 0.121 0.000 1.054 170 A CA -0.180 51.815 52.037 -0.070 0.000 0.756 170 A CB 1.499 20.462 19.000 -0.062 0.000 1.293 170 A HN 0.404 nan 8.150 nan 0.000 0.395 171 A N 2.353 125.314 122.820 0.234 0.000 2.401 171 A HA 0.813 5.133 4.320 -0.001 0.000 0.310 171 A C -0.412 177.241 177.584 0.115 0.000 1.075 171 A CA -0.273 51.856 52.037 0.155 0.000 0.746 171 A CB 0.824 19.934 19.000 0.182 0.000 1.277 171 A HN 1.153 nan 8.150 nan 0.000 0.425 172 D N 0.314 120.779 120.400 0.108 0.000 2.377 172 D HA 0.173 4.813 4.640 -0.001 0.000 0.245 172 D C 1.239 177.549 176.300 0.018 0.000 1.196 172 D CA 0.046 54.102 54.000 0.095 0.000 0.962 172 D CB 0.332 41.242 40.800 0.183 0.000 1.127 172 D HN 0.635 nan 8.370 nan 0.000 0.471 173 Q N -0.613 119.110 119.800 -0.129 0.000 2.368 173 Q HA -0.180 4.159 4.340 -0.001 0.000 0.210 173 Q C 0.997 176.739 176.000 -0.429 0.000 0.982 173 Q CA 1.265 56.883 55.803 -0.310 0.000 0.884 173 Q CB -0.563 27.896 28.738 -0.464 0.000 0.933 173 Q HN 0.569 nan 8.270 nan 0.000 0.460 174 F N 0.101 119.940 119.950 -0.184 0.000 2.789 174 F HA 0.103 4.629 4.527 -0.001 0.000 0.300 174 F C 1.072 176.453 175.800 -0.699 0.000 1.132 174 F CA 0.309 58.070 58.000 -0.398 0.000 1.404 174 F CB 0.368 39.077 39.000 -0.486 0.000 1.114 174 F HN 0.193 nan 8.300 nan 0.000 0.584 175 H N -0.469 118.532 119.070 -0.115 0.000 2.562 175 H HA 0.402 4.957 4.556 -0.002 0.000 0.249 175 H C -0.743 174.577 175.328 -0.014 0.000 1.195 175 H CA 0.056 55.904 56.048 -0.333 0.000 0.938 175 H CB 0.336 29.608 29.762 -0.818 0.000 1.891 175 H HN -0.134 nan 8.280 nan 0.000 0.595 176 V N 2.391 122.358 119.914 0.088 0.000 2.409 176 V HA 0.175 4.294 4.120 -0.001 0.000 0.291 176 V C -0.231 175.918 176.094 0.092 0.000 1.020 176 V CA -0.828 61.523 62.300 0.085 0.000 0.848 176 V CB 2.544 34.376 31.823 0.015 0.000 0.990 176 V HN 0.156 nan 8.190 nan 0.000 0.430 177 L N 4.402 125.686 121.223 0.102 0.000 2.287 177 L HA 0.618 4.957 4.340 -0.001 0.000 0.287 177 L C -0.372 176.513 176.870 0.025 0.000 1.022 177 L CA 0.324 55.208 54.840 0.073 0.000 0.814 177 L CB 1.363 43.472 42.059 0.084 0.000 1.217 177 L HN 0.623 nan 8.230 nan 0.000 0.420 178 D N 4.080 124.490 120.400 0.017 0.000 2.392 178 D HA 0.187 4.826 4.640 -0.001 0.000 0.228 178 D C -0.353 175.952 176.300 0.008 0.000 1.074 178 D CA -0.072 53.931 54.000 0.006 0.000 0.838 178 D CB 1.113 41.914 40.800 0.002 0.000 1.067 178 D HN 0.696 nan 8.370 nan 0.000 0.511 179 E N 1.887 122.092 120.200 0.008 0.000 2.423 179 E HA 0.167 4.516 4.350 -0.001 0.000 0.198 179 E C 0.066 176.676 176.600 0.015 0.000 1.038 179 E CA -0.267 56.139 56.400 0.011 0.000 1.011 179 E CB 1.224 30.931 29.700 0.012 0.000 1.118 179 E HN 0.211 nan 8.360 nan 0.000 0.451 180 V N 0.000 119.923 119.914 0.015 0.000 2.409 180 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.311 62.300 0.019 0.000 1.235 180 V CB 0.000 31.835 31.823 0.021 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556