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 2w56_1_B DATA FIRST_RESID 5 DATA SEQUENCE TFTASSLPVS KKLHKLLSEQ LTAHXXXXXX XXXXXYLVFN FRDKSYSADE DATA SEQUENCE GGFHPVEMAI CQTSTGEWSI EYITDFAYMG NYYPELERNL DFDFRVGQFF DATA SEQUENCE VAYRGWLPMQ GSRDAKELYR LWESNFLAYV DMDAYNEIAI TA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.499 174.700 -0.335 0.000 1.109 5 T CA 0.000 62.000 62.100 -0.167 0.000 1.349 5 T CB 0.000 68.684 68.868 -0.306 0.000 0.612 6 F N 3.302 123.206 119.950 -0.077 0.000 2.507 6 F HA 0.589 5.115 4.527 -0.000 0.000 0.325 6 F C 0.837 176.587 175.800 -0.083 0.000 1.116 6 F CA -0.620 57.289 58.000 -0.151 0.000 0.930 6 F CB 1.819 40.465 39.000 -0.591 0.000 1.146 6 F HN 0.080 nan 8.300 nan 0.000 0.447 7 T N 0.155 114.802 114.554 0.155 0.000 2.868 7 T HA 0.636 4.985 4.350 -0.001 0.000 0.292 7 T C 0.231 174.991 174.700 0.101 0.000 1.028 7 T CA -0.846 61.313 62.100 0.099 0.000 1.059 7 T CB 1.167 70.080 68.868 0.075 0.000 0.991 7 T HN 0.803 nan 8.240 nan 0.000 0.531 8 A N 2.347 125.214 122.820 0.077 0.000 2.488 8 A HA 0.523 4.843 4.320 -0.001 0.000 0.249 8 A C 0.820 178.443 177.584 0.066 0.000 1.083 8 A CA -0.518 51.561 52.037 0.070 0.000 0.768 8 A CB -0.470 18.565 19.000 0.058 0.000 1.017 8 A HN 1.215 nan 8.150 nan 0.000 0.496 9 S N 1.217 116.946 115.700 0.047 0.000 2.593 9 S HA 0.471 4.940 4.470 -0.001 0.000 0.297 9 S C 0.773 175.447 174.600 0.125 0.000 1.112 9 S CA -0.005 58.245 58.200 0.084 0.000 1.043 9 S CB 1.545 64.694 63.200 -0.084 0.000 1.054 9 S HN 1.389 nan 8.310 nan 0.000 0.516 10 S N 1.034 116.852 115.700 0.197 0.000 2.727 10 S HA 0.242 4.712 4.470 -0.001 0.000 0.226 10 S C 0.200 174.830 174.600 0.050 0.000 0.963 10 S CA -0.230 58.035 58.200 0.109 0.000 0.950 10 S CB -0.975 62.283 63.200 0.098 0.000 0.779 10 S HN 0.631 nan 8.310 nan 0.000 0.532 11 L N 1.011 122.278 121.223 0.073 0.000 2.350 11 L HA 0.492 4.831 4.340 -0.001 0.000 0.260 11 L C -2.583 174.218 176.870 -0.115 0.000 1.015 11 L CA -2.759 52.026 54.840 -0.091 0.000 0.821 11 L CB 2.355 44.202 42.059 -0.354 0.000 1.370 11 L HN -0.173 nan 8.230 nan 0.000 0.416 12 P HA 0.064 nan 4.420 nan 0.000 0.249 12 P C -0.414 176.880 177.300 -0.009 0.000 1.737 12 P CA -0.057 63.025 63.100 -0.032 0.000 1.128 12 P CB -0.059 31.656 31.700 0.024 0.000 1.942 13 V N 2.884 122.708 119.914 -0.151 0.000 2.479 13 V HA 0.048 4.167 4.120 -0.001 0.000 0.281 13 V C 1.379 177.270 176.094 -0.338 0.000 1.031 13 V CA 0.110 62.286 62.300 -0.208 0.000 1.038 13 V CB 0.344 31.910 31.823 -0.428 0.000 0.981 13 V HN 0.527 nan 8.190 nan 0.000 0.478 14 S N 4.180 119.720 115.700 -0.267 0.000 2.601 14 S HA 0.275 4.745 4.470 -0.001 0.000 0.271 14 S C 1.006 175.346 174.600 -0.433 0.000 1.305 14 S CA -0.521 57.518 58.200 -0.268 0.000 1.022 14 S CB 1.043 64.149 63.200 -0.157 0.000 0.940 14 S HN 0.682 nan 8.310 nan 0.000 0.525 15 K N 1.674 121.927 120.400 -0.246 0.000 2.160 15 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 15 K C 1.957 178.491 176.600 -0.110 0.000 1.047 15 K CA 1.664 57.879 56.287 -0.120 0.000 0.930 15 K CB -0.171 32.316 32.500 -0.021 0.000 0.720 15 K HN 0.677 nan 8.250 nan 0.000 0.450 16 K N -0.010 120.311 120.400 -0.132 0.000 2.097 16 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 16 K C 1.932 178.458 176.600 -0.124 0.000 1.049 16 K CA 1.071 57.292 56.287 -0.109 0.000 0.933 16 K CB -0.097 32.335 32.500 -0.114 0.000 0.717 16 K HN 0.064 nan 8.250 nan 0.000 0.442 17 L N 0.586 121.695 121.223 -0.191 0.000 2.072 17 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 17 L C 1.827 178.585 176.870 -0.185 0.000 1.079 17 L CA 1.766 56.497 54.840 -0.181 0.000 0.752 17 L CB -0.491 41.450 42.059 -0.196 0.000 0.906 17 L HN 0.222 nan 8.230 nan 0.000 0.436 18 H N -0.640 118.244 119.070 -0.309 0.000 2.353 18 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 18 H C 2.125 177.415 175.328 -0.064 0.000 1.103 18 H CA 1.545 57.362 56.048 -0.384 0.000 1.293 18 H CB 0.060 29.595 29.762 -0.379 0.000 1.372 18 H HN 0.312 nan 8.280 nan 0.000 0.501 19 K N 1.003 121.442 120.400 0.066 0.000 2.002 19 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 19 K C 2.254 178.871 176.600 0.028 0.000 1.048 19 K CA 1.235 57.552 56.287 0.050 0.000 0.930 19 K CB -0.252 32.255 32.500 0.012 0.000 0.714 19 K HN 0.135 nan 8.250 nan 0.000 0.438 20 L N 1.966 123.186 121.223 -0.005 0.000 1.990 20 L HA -0.204 4.136 4.340 -0.001 0.000 0.213 20 L C 2.175 179.056 176.870 0.018 0.000 1.072 20 L CA 1.650 56.496 54.840 0.009 0.000 0.755 20 L CB -0.531 41.526 42.059 -0.003 0.000 0.889 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 L N -1.546 119.642 121.223 -0.058 0.000 2.046 21 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 21 L C 2.639 179.516 176.870 0.011 0.000 1.077 21 L CA 1.497 56.217 54.840 -0.201 0.000 0.747 21 L CB -0.825 41.016 42.059 -0.363 0.000 0.896 21 L HN 0.277 nan 8.230 nan 0.000 0.432 22 S N -0.493 115.257 115.700 0.083 0.000 2.423 22 S HA -0.188 4.282 4.470 -0.001 0.000 0.231 22 S C 1.854 176.479 174.600 0.042 0.000 1.014 22 S CA 1.488 59.727 58.200 0.064 0.000 0.965 22 S CB -0.073 63.183 63.200 0.094 0.000 0.785 22 S HN 0.607 nan 8.310 nan 0.000 0.495 23 E N 0.950 121.177 120.200 0.046 0.000 2.076 23 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 23 E C 2.097 178.711 176.600 0.024 0.000 0.979 23 E CA 0.955 57.370 56.400 0.025 0.000 0.807 23 E CB -0.564 29.148 29.700 0.019 0.000 0.761 23 E HN 0.736 nan 8.360 nan 0.000 0.454 24 Q N 1.060 120.915 119.800 0.092 0.000 2.123 24 Q HA -0.099 4.240 4.340 -0.001 0.000 0.199 24 Q C 2.412 178.524 176.000 0.187 0.000 0.966 24 Q CA 1.029 56.920 55.803 0.147 0.000 0.845 24 Q CB -0.444 28.490 28.738 0.326 0.000 0.907 24 Q HN 0.333 nan 8.270 nan 0.000 0.439 25 L N 1.145 122.494 121.223 0.209 0.000 2.042 25 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 25 L C 2.528 179.419 176.870 0.036 0.000 1.076 25 L CA 1.745 56.665 54.840 0.134 0.000 0.749 25 L CB -0.739 41.372 42.059 0.087 0.000 0.893 25 L HN 0.313 nan 8.230 nan 0.000 0.432 26 T N -0.398 114.156 114.554 0.001 0.000 2.746 26 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 26 T C 1.872 176.525 174.700 -0.079 0.000 1.039 26 T CA 1.385 63.466 62.100 -0.032 0.000 1.142 26 T CB -0.151 68.700 68.868 -0.028 0.000 0.866 26 T HN 0.465 nan 8.240 nan 0.000 0.444 27 A N 0.302 123.021 122.820 -0.169 0.000 2.066 27 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 27 A C 0.817 178.143 177.584 -0.429 0.000 1.157 27 A CA 0.922 52.757 52.037 -0.337 0.000 0.670 27 A CB -0.299 18.403 19.000 -0.497 0.000 0.804 27 A HN 0.650 nan 8.150 nan 0.000 0.453 41 L N 6.615 127.728 121.223 -0.182 0.000 2.386 41 L HA 0.857 5.197 4.340 -0.001 0.000 0.271 41 L C -1.087 175.476 176.870 -0.512 0.000 0.993 41 L CA -1.281 53.353 54.840 -0.344 0.000 0.819 41 L CB 2.125 43.933 42.059 -0.418 0.000 1.294 41 L HN 0.378 nan 8.230 nan 0.000 0.414 42 V N 2.537 122.172 119.914 -0.464 0.000 2.495 42 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 42 V C -0.692 175.166 176.094 -0.395 0.000 1.031 42 V CA -0.465 61.656 62.300 -0.299 0.000 0.871 42 V CB 1.638 33.414 31.823 -0.078 0.000 0.988 42 V HN 0.383 nan 8.190 nan 0.000 0.432 43 F N 2.766 122.659 119.950 -0.096 0.000 2.458 43 F HA 0.561 5.087 4.527 -0.001 0.000 0.336 43 F C 0.346 176.063 175.800 -0.139 0.000 1.114 43 F CA -0.446 57.460 58.000 -0.157 0.000 0.987 43 F CB 1.586 40.523 39.000 -0.104 0.000 1.130 43 F HN 0.431 nan 8.300 nan 0.000 0.458 44 N N 2.404 121.033 118.700 -0.119 0.000 2.314 44 N HA 0.599 5.338 4.740 -0.001 0.000 0.294 44 N C -1.690 173.667 175.510 -0.254 0.000 1.029 44 N CA -0.559 52.467 53.050 -0.040 0.000 0.845 44 N CB 1.591 40.094 38.487 0.026 0.000 1.321 44 N HN 0.292 nan 8.380 nan 0.000 0.481 45 F N 0.865 120.914 119.950 0.165 0.000 2.507 45 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 45 F C 0.284 176.238 175.800 0.255 0.000 1.116 45 F CA -0.817 57.258 58.000 0.124 0.000 0.930 45 F CB 1.825 40.735 39.000 -0.151 0.000 1.146 45 F HN 0.185 nan 8.300 nan 0.000 0.447 46 R N 1.651 122.484 120.500 0.555 0.000 2.651 46 R HA 0.355 4.695 4.340 -0.001 0.000 0.278 46 R C -2.041 174.569 176.300 0.516 0.000 1.010 46 R CA -0.721 55.696 56.100 0.529 0.000 0.896 46 R CB 1.729 32.219 30.300 0.318 0.000 1.211 46 R HN 0.609 nan 8.270 nan 0.000 0.456 47 D N 3.272 123.927 120.400 0.424 0.000 2.396 47 D HA 0.082 4.721 4.640 -0.001 0.000 0.225 47 D C 0.627 177.093 176.300 0.276 0.000 1.121 47 D CA -0.419 53.733 54.000 0.253 0.000 0.853 47 D CB 1.450 42.380 40.800 0.217 0.000 1.043 47 D HN 0.640 nan 8.370 nan 0.000 0.500 48 K N 1.436 121.959 120.400 0.206 0.000 2.360 48 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 48 K C 1.210 177.912 176.600 0.170 0.000 1.046 48 K CA 1.193 57.588 56.287 0.180 0.000 0.945 48 K CB -0.073 32.504 32.500 0.128 0.000 0.750 48 K HN 0.242 nan 8.250 nan 0.000 0.464 49 S N -0.312 115.492 115.700 0.172 0.000 2.558 49 S HA -0.065 4.404 4.470 -0.001 0.000 0.217 49 S C 0.354 175.062 174.600 0.180 0.000 0.975 49 S CA -0.741 57.542 58.200 0.139 0.000 0.912 49 S CB -0.531 62.734 63.200 0.108 0.000 0.776 49 S HN 0.396 nan 8.310 nan 0.000 0.526 50 Y N 4.370 124.757 120.300 0.144 0.000 2.650 50 Y HA 0.392 4.941 4.550 -0.002 0.000 0.331 50 Y C 0.295 176.316 175.900 0.202 0.000 1.165 50 Y CA -0.006 58.206 58.100 0.187 0.000 1.473 50 Y CB 0.026 38.649 38.460 0.272 0.000 1.224 50 Y HN 0.440 nan 8.280 nan 0.000 0.533 51 S N 3.519 118.946 115.700 -0.455 0.000 2.638 51 S HA 0.756 5.226 4.470 -0.001 0.000 0.274 51 S C 0.420 174.543 174.600 -0.795 0.000 1.157 51 S CA -0.559 57.316 58.200 -0.540 0.000 0.826 51 S CB 1.090 64.113 63.200 -0.295 0.000 1.139 51 S HN 0.889 nan 8.310 nan 0.000 0.474 52 A N 0.940 123.108 122.820 -1.086 0.000 1.865 52 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 52 A C 1.743 179.092 177.584 -0.393 0.000 1.191 52 A CA 2.437 53.983 52.037 -0.818 0.000 0.623 52 A CB -1.532 16.989 19.000 -0.799 0.000 0.826 52 A HN 0.974 nan 8.150 nan 0.000 0.444 53 D N -1.122 119.078 120.400 -0.333 0.000 2.144 53 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 53 D C 1.778 177.987 176.300 -0.152 0.000 0.978 53 D CA 1.630 55.504 54.000 -0.210 0.000 0.833 53 D CB -0.076 40.614 40.800 -0.183 0.000 0.961 53 D HN 0.557 nan 8.370 nan 0.000 0.470 54 E N -1.077 119.028 120.200 -0.158 0.000 2.473 54 E HA 0.309 4.659 4.350 -0.001 0.000 0.204 54 E C 0.998 177.563 176.600 -0.058 0.000 0.994 54 E CA 0.296 56.640 56.400 -0.094 0.000 0.945 54 E CB 0.877 30.533 29.700 -0.074 0.000 0.990 54 E HN 0.330 nan 8.360 nan 0.000 0.493 55 G N 0.326 109.082 108.800 -0.075 0.000 2.575 55 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.267 55 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.267 55 G C 0.549 175.584 174.900 0.227 0.000 1.264 55 G CA -0.328 44.823 45.100 0.086 0.000 0.935 55 G HN 0.909 nan 8.290 nan 0.000 0.568 56 G N -3.126 105.790 108.800 0.193 0.000 2.298 56 G HA2 0.475 4.434 3.960 -0.001 0.000 0.309 56 G HA3 0.475 4.434 3.960 -0.001 0.000 0.309 56 G C -0.557 174.225 174.900 -0.196 0.000 1.279 56 G CA 0.006 45.147 45.100 0.068 0.000 1.042 56 G HN 1.500 nan 8.290 nan 0.000 0.480 57 F N 1.446 121.336 119.950 -0.100 0.000 2.404 57 F HA 0.524 5.050 4.527 -0.001 0.000 0.339 57 F C 1.268 176.907 175.800 -0.269 0.000 1.105 57 F CA -0.399 57.419 58.000 -0.302 0.000 1.087 57 F CB 1.077 39.711 39.000 -0.611 0.000 1.143 57 F HN 0.405 nan 8.300 nan 0.000 0.491 58 H N 2.942 121.954 119.070 -0.096 0.000 2.732 58 H HA 0.136 4.692 4.556 -0.001 0.000 0.351 58 H C -2.030 173.462 175.328 0.273 0.000 1.090 58 H CA -1.871 54.057 56.048 -0.199 0.000 1.431 58 H CB 0.413 30.236 29.762 0.101 0.000 1.447 58 H HN 0.256 nan 8.280 nan 0.000 0.582 59 P HA 0.022 nan 4.420 nan 0.000 0.271 59 P C -0.702 176.947 177.300 0.581 0.000 1.218 59 P CA -0.121 63.280 63.100 0.502 0.000 0.780 59 P CB 1.020 32.946 31.700 0.377 0.000 0.901 60 V N 2.315 122.538 119.914 0.515 0.000 2.656 60 V HA 0.411 4.531 4.120 -0.001 0.000 0.307 60 V C -0.023 176.379 176.094 0.513 0.000 1.051 60 V CA -0.494 62.081 62.300 0.459 0.000 0.893 60 V CB 1.854 33.817 31.823 0.234 0.000 0.999 60 V HN 0.572 nan 8.190 nan 0.000 0.426 61 E N 4.247 124.749 120.200 0.503 0.000 2.248 61 E HA 0.755 5.104 4.350 -0.001 0.000 0.267 61 E C -1.527 175.317 176.600 0.406 0.000 0.877 61 E CA -0.701 55.993 56.400 0.490 0.000 0.759 61 E CB 1.938 32.002 29.700 0.606 0.000 1.182 61 E HN 0.667 nan 8.360 nan 0.000 0.418 62 M N 2.376 122.151 119.600 0.292 0.000 2.386 62 M HA 0.641 5.120 4.480 -0.001 0.000 0.293 62 M C -1.220 175.030 176.300 -0.084 0.000 1.120 62 M CA -0.820 54.532 55.300 0.088 0.000 0.909 62 M CB 2.361 35.053 32.600 0.154 0.000 1.661 62 M HN 0.548 nan 8.290 nan 0.000 0.452 63 A N 3.605 126.124 122.820 -0.502 0.000 2.371 63 A HA 0.963 5.283 4.320 -0.001 0.000 0.311 63 A C -0.979 176.452 177.584 -0.255 0.000 1.068 63 A CA -0.737 51.019 52.037 -0.468 0.000 0.744 63 A CB 1.192 19.765 19.000 -0.712 0.000 1.239 63 A HN 0.932 nan 8.150 nan 0.000 0.435 64 I N -0.865 119.623 120.570 -0.137 0.000 2.740 64 I HA 0.849 5.018 4.170 -0.001 0.000 0.303 64 I C -0.430 175.818 176.117 0.219 0.000 1.044 64 I CA -0.927 60.459 61.300 0.143 0.000 1.064 64 I CB 1.959 40.167 38.000 0.347 0.000 1.249 64 I HN 0.772 nan 8.210 nan 0.000 0.433 65 C N 2.467 121.985 119.300 0.363 0.000 2.609 65 C HA 0.548 5.007 4.460 -0.001 0.000 0.313 65 C C -0.215 174.722 174.990 -0.088 0.000 1.175 65 C CA -0.677 58.520 59.018 0.298 0.000 1.434 65 C CB 1.042 29.013 27.740 0.385 0.000 2.005 65 C HN 1.011 nan 8.230 nan 0.000 0.471 66 Q N 2.567 121.946 119.800 -0.701 0.000 2.293 66 Q HA 0.467 4.806 4.340 -0.001 0.000 0.263 66 Q C 0.797 176.494 176.000 -0.505 0.000 1.002 66 Q CA 0.323 55.425 55.803 -1.168 0.000 0.910 66 Q CB 0.987 28.706 28.738 -1.698 0.000 1.185 66 Q HN 0.969 nan 8.270 nan 0.000 0.401 67 T N -0.122 114.210 114.554 -0.370 0.000 2.788 67 T HA 0.134 4.484 4.350 -0.001 0.000 0.280 67 T C 1.225 175.812 174.700 -0.189 0.000 0.984 67 T CA -0.116 61.866 62.100 -0.197 0.000 0.972 67 T CB 1.086 69.884 68.868 -0.116 0.000 1.039 67 T HN 0.664 nan 8.240 nan 0.000 0.530 68 S N -0.784 114.844 115.700 -0.119 0.000 2.555 68 S HA -0.079 4.391 4.470 -0.001 0.000 0.230 68 S C 1.880 176.427 174.600 -0.088 0.000 0.978 68 S CA 0.858 58.999 58.200 -0.098 0.000 0.934 68 S CB -1.334 61.826 63.200 -0.066 0.000 0.766 68 S HN 1.017 nan 8.310 nan 0.000 0.533 69 T N -2.922 111.578 114.554 -0.090 0.000 3.088 69 T HA 0.447 4.796 4.350 -0.001 0.000 0.259 69 T C 1.699 176.345 174.700 -0.089 0.000 1.122 69 T CA 0.905 62.962 62.100 -0.072 0.000 1.095 69 T CB -0.365 68.472 68.868 -0.051 0.000 0.930 69 T HN 1.101 nan 8.240 nan 0.000 0.508 70 G N 0.796 109.507 108.800 -0.147 0.000 2.232 70 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.226 70 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.226 70 G C -0.162 174.594 174.900 -0.240 0.000 0.996 70 G CA -0.055 44.940 45.100 -0.175 0.000 0.626 70 G HN 0.650 nan 8.290 nan 0.000 0.509 71 E N -0.762 119.322 120.200 -0.193 0.000 2.349 71 E HA 0.492 4.841 4.350 -0.001 0.000 0.262 71 E C -0.624 175.824 176.600 -0.254 0.000 1.088 71 E CA -0.679 55.639 56.400 -0.136 0.000 0.899 71 E CB 0.655 30.327 29.700 -0.048 0.000 1.044 71 E HN 0.322 nan 8.360 nan 0.000 0.420 72 W N 0.928 122.102 121.300 -0.210 0.000 2.376 72 W HA 0.292 4.951 4.660 -0.001 0.000 0.312 72 W C -0.450 176.073 176.519 0.006 0.000 1.060 72 W CA -0.444 56.804 57.345 -0.161 0.000 1.221 72 W CB 1.357 30.601 29.460 -0.361 0.000 1.281 72 W HN 0.212 nan 8.180 nan 0.000 0.456 73 S N 4.229 120.058 115.700 0.214 0.000 2.438 73 S HA 0.434 4.903 4.470 -0.001 0.000 0.293 73 S C 0.082 174.804 174.600 0.204 0.000 1.141 73 S CA -0.721 57.591 58.200 0.187 0.000 1.080 73 S CB 0.355 63.629 63.200 0.123 0.000 0.978 73 S HN 0.257 nan 8.310 nan 0.000 0.479 74 I N 3.777 124.422 120.570 0.124 0.000 2.662 74 I HA 0.009 4.179 4.170 -0.001 0.000 0.285 74 I C 1.463 177.638 176.117 0.098 0.000 1.161 74 I CA -0.049 61.254 61.300 0.005 0.000 1.415 74 I CB 0.389 38.182 38.000 -0.345 0.000 1.385 74 I HN 0.681 nan 8.210 nan 0.000 0.552 75 E N 6.242 126.521 120.200 0.130 0.000 2.033 75 E HA -0.057 4.293 4.350 -0.001 0.000 0.189 75 E C -0.403 176.460 176.600 0.438 0.000 0.979 75 E CA 1.331 57.890 56.400 0.265 0.000 0.802 75 E CB 0.187 30.042 29.700 0.258 0.000 0.763 75 E HN 0.733 nan 8.360 nan 0.000 0.449 76 Y N -2.291 118.220 120.300 0.351 0.000 2.641 76 Y HA 0.603 5.152 4.550 -0.001 0.000 0.333 76 Y C -1.131 174.985 175.900 0.361 0.000 1.174 76 Y CA -1.133 57.208 58.100 0.400 0.000 1.057 76 Y CB 0.929 39.555 38.460 0.275 0.000 1.322 76 Y HN -0.253 nan 8.280 nan 0.000 0.457 77 I N 2.679 123.603 120.570 0.591 0.000 2.447 77 I HA 0.536 4.705 4.170 -0.001 0.000 0.287 77 I C -1.063 175.190 176.117 0.226 0.000 1.023 77 I CA -0.652 60.869 61.300 0.368 0.000 1.083 77 I CB 2.459 40.638 38.000 0.298 0.000 1.245 77 I HN 0.787 nan 8.210 nan 0.000 0.434 78 T N 3.291 117.923 114.554 0.129 0.000 2.876 78 T HA 0.332 4.682 4.350 -0.001 0.000 0.289 78 T C -1.090 173.426 174.700 -0.306 0.000 1.014 78 T CA -0.643 61.333 62.100 -0.206 0.000 0.986 78 T CB 2.284 70.964 68.868 -0.313 0.000 1.021 78 T HN 0.498 nan 8.240 nan 0.000 0.458 79 D N 1.708 121.831 120.400 -0.461 0.000 2.502 79 D HA 0.458 5.097 4.640 -0.001 0.000 0.249 79 D C -1.259 174.820 176.300 -0.368 0.000 1.092 79 D CA -0.492 53.433 54.000 -0.124 0.000 0.839 79 D CB 0.977 41.858 40.800 0.135 0.000 1.264 79 D HN 0.299 nan 8.370 nan 0.000 0.511 80 F N 1.311 121.325 119.950 0.105 0.000 2.538 80 F HA 0.769 5.296 4.527 -0.001 0.000 0.325 80 F C 0.605 176.303 175.800 -0.170 0.000 1.066 80 F CA -0.729 57.264 58.000 -0.011 0.000 0.946 80 F CB 2.188 41.188 39.000 -0.000 0.000 1.199 80 F HN 0.394 nan 8.300 nan 0.000 0.473 81 A N 0.793 123.595 122.820 -0.029 0.000 2.572 81 A HA 0.674 4.994 4.320 -0.001 0.000 0.295 81 A C -2.047 175.543 177.584 0.009 0.000 1.072 81 A CA -0.746 51.189 52.037 -0.169 0.000 0.691 81 A CB 0.590 19.271 19.000 -0.531 0.000 1.291 81 A HN 0.591 nan 8.150 nan 0.000 0.404 82 Y N 1.580 122.014 120.300 0.224 0.000 2.526 82 Y HA 0.343 4.892 4.550 -0.001 0.000 0.330 82 Y C 0.696 176.668 175.900 0.120 0.000 1.156 82 Y CA 0.648 58.823 58.100 0.125 0.000 1.419 82 Y CB 0.564 39.031 38.460 0.011 0.000 1.250 82 Y HN 0.409 nan 8.280 nan 0.000 0.540 83 M N 3.342 123.102 119.600 0.268 0.000 2.181 83 M HA 0.579 5.059 4.480 -0.001 0.000 0.323 83 M C 0.271 176.676 176.300 0.174 0.000 1.004 83 M CA -0.546 54.889 55.300 0.224 0.000 0.941 83 M CB 1.040 33.819 32.600 0.299 0.000 1.579 83 M HN 0.825 nan 8.290 nan 0.000 0.427 84 G N 3.520 112.388 108.800 0.114 0.000 2.497 84 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.686 84 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.686 84 G C -0.276 174.672 174.900 0.080 0.000 1.288 84 G CA -0.334 44.818 45.100 0.087 0.000 0.899 84 G HN 0.828 nan 8.290 nan 0.000 0.608 85 N N -0.976 117.778 118.700 0.089 0.000 2.203 85 N HA 0.212 4.952 4.740 -0.001 0.000 0.207 85 N C -0.009 175.583 175.510 0.136 0.000 1.130 85 N CA 0.243 53.339 53.050 0.077 0.000 0.861 85 N CB 0.665 39.189 38.487 0.062 0.000 1.005 85 N HN 0.860 nan 8.380 nan 0.000 0.507 86 Y N 0.632 120.938 120.300 0.010 0.000 2.317 86 Y HA 0.267 4.816 4.550 -0.001 0.000 0.329 86 Y C -1.025 174.977 175.900 0.170 0.000 1.101 86 Y CA -1.106 57.028 58.100 0.057 0.000 1.228 86 Y CB 0.127 38.657 38.460 0.117 0.000 1.123 86 Y HN 0.092 nan 8.280 nan 0.000 0.457 87 Y N 4.924 125.021 120.300 -0.338 0.000 2.980 87 Y HA -0.240 4.310 4.550 -0.000 0.000 0.199 87 Y C -1.944 173.915 175.900 -0.068 0.000 1.319 87 Y CA -0.099 57.846 58.100 -0.259 0.000 0.877 87 Y CB -1.404 36.830 38.460 -0.376 0.000 1.259 87 Y HN 0.425 nan 8.280 nan 0.000 0.437 88 P HA 0.087 nan 4.420 nan 0.000 0.271 88 P C 0.064 177.542 177.300 0.297 0.000 1.218 88 P CA -0.087 63.119 63.100 0.176 0.000 0.780 88 P CB 1.147 32.947 31.700 0.166 0.000 0.901 89 E N 0.875 121.250 120.200 0.292 0.000 2.222 89 E HA 0.349 4.699 4.350 -0.001 0.000 0.272 89 E C -0.842 175.859 176.600 0.169 0.000 0.982 89 E CA -1.054 55.500 56.400 0.258 0.000 0.842 89 E CB 0.847 30.645 29.700 0.164 0.000 1.144 89 E HN 0.215 nan 8.360 nan 0.000 0.397 90 L N 3.842 125.030 121.223 -0.058 0.000 2.361 90 L HA 0.186 4.526 4.340 -0.001 0.000 0.278 90 L C -0.693 176.170 176.870 -0.012 0.000 1.113 90 L CA 0.749 55.422 54.840 -0.277 0.000 0.849 90 L CB 0.277 42.085 42.059 -0.419 0.000 1.155 90 L HN 0.496 nan 8.230 nan 0.000 0.452 91 E N 4.044 124.290 120.200 0.077 0.000 2.336 91 E HA 0.300 4.650 4.350 -0.001 0.000 0.267 91 E C -0.857 175.867 176.600 0.208 0.000 0.906 91 E CA -1.188 55.301 56.400 0.148 0.000 0.781 91 E CB 1.617 31.399 29.700 0.137 0.000 1.261 91 E HN 0.411 nan 8.360 nan 0.000 0.436 92 R N 1.548 122.144 120.500 0.160 0.000 2.473 92 R HA -0.077 4.263 4.340 -0.001 0.000 0.315 92 R C 0.723 177.022 176.300 -0.002 0.000 0.972 92 R CA 0.474 56.556 56.100 -0.030 0.000 1.047 92 R CB 0.079 30.272 30.300 -0.178 0.000 0.932 92 R HN 0.394 nan 8.270 nan 0.000 0.411 93 N N 2.873 121.511 118.700 -0.104 0.000 2.428 93 N HA 0.051 4.790 4.740 -0.001 0.000 0.181 93 N C -0.896 174.515 175.510 -0.166 0.000 1.028 93 N CA 0.590 53.593 53.050 -0.077 0.000 0.877 93 N CB 0.255 38.736 38.487 -0.011 0.000 1.064 93 N HN 0.407 nan 8.380 nan 0.000 0.434 94 L N 0.159 121.230 121.223 -0.253 0.000 2.455 94 L HA 0.473 4.812 4.340 -0.001 0.000 0.264 94 L C -2.010 174.537 176.870 -0.538 0.000 0.968 94 L CA -0.563 54.016 54.840 -0.435 0.000 0.827 94 L CB 2.115 43.899 42.059 -0.458 0.000 1.317 94 L HN -0.009 nan 8.230 nan 0.000 0.407 95 D N 3.403 123.435 120.400 -0.612 0.000 2.736 95 D HA 0.339 4.978 4.640 -0.001 0.000 0.243 95 D C -1.648 174.370 176.300 -0.470 0.000 1.304 95 D CA -0.058 53.669 54.000 -0.456 0.000 0.934 95 D CB 0.842 41.434 40.800 -0.346 0.000 1.382 95 D HN 0.188 nan 8.370 nan 0.000 0.571 96 F N 2.330 122.238 119.950 -0.070 0.000 2.313 96 F HA 0.215 4.741 4.527 -0.002 0.000 0.369 96 F C 0.955 176.717 175.800 -0.062 0.000 1.109 96 F CA -0.861 57.036 58.000 -0.170 0.000 1.132 96 F CB 0.949 39.705 39.000 -0.406 0.000 1.291 96 F HN 0.140 nan 8.300 nan 0.000 0.496 97 D N 4.031 124.557 120.400 0.210 0.000 2.494 97 D HA 0.066 4.706 4.640 -0.001 0.000 0.217 97 D C 0.792 177.193 176.300 0.168 0.000 1.153 97 D CA -0.087 54.075 54.000 0.270 0.000 0.954 97 D CB 0.079 41.039 40.800 0.268 0.000 1.034 97 D HN 0.366 nan 8.370 nan 0.000 0.518 98 F N 1.737 121.830 119.950 0.237 0.000 2.641 98 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 98 F C 2.326 178.206 175.800 0.134 0.000 1.146 98 F CA 0.434 58.525 58.000 0.151 0.000 1.464 98 F CB 0.118 39.177 39.000 0.099 0.000 1.101 98 F HN 0.212 nan 8.300 nan 0.000 0.585 99 R N -0.347 120.331 120.500 0.296 0.000 2.052 99 R HA -0.046 4.294 4.340 -0.001 0.000 0.224 99 R C 2.156 178.531 176.300 0.126 0.000 1.165 99 R CA 1.437 57.658 56.100 0.202 0.000 0.939 99 R CB -0.869 29.544 30.300 0.187 0.000 0.834 99 R HN 0.077 nan 8.270 nan 0.000 0.435 100 V N 0.066 120.030 119.914 0.083 0.000 2.626 100 V HA 0.011 4.130 4.120 -0.001 0.000 0.252 100 V C 1.101 177.225 176.094 0.050 0.000 1.067 100 V CA 1.328 63.645 62.300 0.027 0.000 1.081 100 V CB -0.567 31.222 31.823 -0.057 0.000 0.686 100 V HN 0.820 nan 8.190 nan 0.000 0.468 101 G N 1.399 110.251 108.800 0.085 0.000 2.370 101 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.268 101 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.268 101 G C -0.135 174.836 174.900 0.118 0.000 1.122 101 G CA 0.312 45.466 45.100 0.089 0.000 0.963 101 G HN 0.789 nan 8.290 nan 0.000 0.500 102 Q N -1.058 118.841 119.800 0.165 0.000 2.416 102 Q HA 0.835 5.174 4.340 -0.001 0.000 0.281 102 Q C -0.553 175.709 176.000 0.437 0.000 1.067 102 Q CA -1.435 54.535 55.803 0.279 0.000 0.809 102 Q CB 2.009 30.881 28.738 0.223 0.000 1.418 102 Q HN 1.006 nan 8.270 nan 0.000 0.411 103 F N -0.416 119.660 119.950 0.210 0.000 2.577 103 F HA 0.856 5.383 4.527 -0.001 0.000 0.318 103 F C -1.706 173.951 175.800 -0.238 0.000 1.065 103 F CA -1.647 56.333 58.000 -0.035 0.000 0.929 103 F CB 1.515 40.444 39.000 -0.118 0.000 1.237 103 F HN 0.577 nan 8.300 nan 0.000 0.468 104 F N 2.586 122.024 119.950 -0.853 0.000 2.520 104 F HA 0.781 5.308 4.527 -0.000 0.000 0.322 104 F C -1.820 173.517 175.800 -0.772 0.000 1.103 104 F CA -1.107 56.123 58.000 -1.284 0.000 0.926 104 F CB 1.953 39.645 39.000 -2.180 0.000 1.154 104 F HN 0.469 nan 8.300 nan 0.000 0.453 105 V N 5.904 125.024 119.914 -1.324 0.000 2.444 105 V HA 0.621 4.741 4.120 -0.001 0.000 0.294 105 V C 0.104 175.366 176.094 -1.387 0.000 1.022 105 V CA -0.956 60.759 62.300 -0.974 0.000 0.850 105 V CB 1.150 32.697 31.823 -0.461 0.000 0.992 105 V HN 1.084 nan 8.190 nan 0.000 0.426 106 A N 4.129 126.307 122.820 -1.070 0.000 2.598 106 A HA 0.258 4.577 4.320 -0.001 0.000 0.239 106 A C 0.418 177.631 177.584 -0.618 0.000 1.032 106 A CA 0.650 52.149 52.037 -0.896 0.000 0.760 106 A CB -0.809 17.935 19.000 -0.426 0.000 0.946 106 A HN 1.328 nan 8.150 nan 0.000 0.512 107 Y N -0.127 120.014 120.300 -0.266 0.000 4.604 107 Y HA -0.262 4.287 4.550 -0.001 0.000 0.230 107 Y C 1.317 177.107 175.900 -0.183 0.000 1.066 107 Y CA 1.576 59.591 58.100 -0.142 0.000 1.990 107 Y CB -1.873 36.543 38.460 -0.073 0.000 1.619 107 Y HN 0.825 nan 8.280 nan 0.000 0.649 108 R N -0.724 119.603 120.500 -0.289 0.000 2.555 108 R HA 0.449 4.789 4.340 -0.001 0.000 0.312 108 R C 1.327 177.441 176.300 -0.310 0.000 0.938 108 R CA 0.346 56.298 56.100 -0.247 0.000 1.112 108 R CB 1.201 31.353 30.300 -0.247 0.000 1.535 108 R HN 0.460 nan 8.270 nan 0.000 0.525 109 G N 0.841 109.364 108.800 -0.462 0.000 2.632 109 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.224 109 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.224 109 G C -1.151 173.511 174.900 -0.397 0.000 1.341 109 G CA -0.375 44.582 45.100 -0.239 0.000 0.880 109 G HN 0.136 nan 8.290 nan 0.000 0.566 110 W N -0.475 120.764 121.300 -0.102 0.000 2.512 110 W HA 0.785 5.445 4.660 0.000 0.000 0.335 110 W C 0.498 176.818 176.519 -0.331 0.000 1.088 110 W CA -0.715 56.511 57.345 -0.199 0.000 1.236 110 W CB 1.386 30.798 29.460 -0.080 0.000 1.307 110 W HN 0.472 nan 8.180 nan 0.000 0.567 111 L N 3.769 124.803 121.223 -0.315 0.000 2.424 111 L HA 0.483 4.823 4.340 -0.001 0.000 0.258 111 L C -2.236 174.602 176.870 -0.053 0.000 0.995 111 L CA -2.438 52.245 54.840 -0.262 0.000 0.821 111 L CB 2.555 44.369 42.059 -0.409 0.000 1.383 111 L HN 0.055 nan 8.230 nan 0.000 0.410 112 P HA 0.133 nan 4.420 nan 0.000 0.267 112 P C 0.062 177.546 177.300 0.306 0.000 1.200 112 P CA -0.012 63.183 63.100 0.157 0.000 0.772 112 P CB 0.913 32.676 31.700 0.106 0.000 0.855 113 M N 0.258 120.024 119.600 0.276 0.000 2.412 113 M HA -0.021 4.459 4.480 -0.001 0.000 0.263 113 M C 0.574 176.941 176.300 0.111 0.000 1.122 113 M CA 1.036 56.482 55.300 0.243 0.000 1.179 113 M CB -0.243 32.435 32.600 0.131 0.000 1.335 113 M HN 0.337 nan 8.290 nan 0.000 0.465 114 Q N 0.794 120.649 119.800 0.092 0.000 2.308 114 Q HA 0.111 4.450 4.340 -0.001 0.000 0.313 114 Q C 0.985 177.019 176.000 0.057 0.000 1.075 114 Q CA 1.424 57.264 55.803 0.063 0.000 0.995 114 Q CB -0.276 28.498 28.738 0.061 0.000 1.107 114 Q HN 0.615 nan 8.270 nan 0.000 0.380 115 G N 2.029 110.853 108.800 0.039 0.000 2.186 115 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.266 115 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.266 115 G C 0.291 175.213 174.900 0.037 0.000 0.982 115 G CA 0.522 45.643 45.100 0.034 0.000 0.670 115 G HN 0.699 nan 8.290 nan 0.000 0.533 116 S N -0.263 115.462 115.700 0.043 0.000 2.448 116 S HA 0.440 4.910 4.470 -0.001 0.000 0.279 116 S C 1.679 176.284 174.600 0.009 0.000 1.195 116 S CA 0.396 58.626 58.200 0.049 0.000 1.051 116 S CB 0.845 64.107 63.200 0.104 0.000 0.948 116 S HN 0.477 nan 8.310 nan 0.000 0.493 117 R N 3.192 123.703 120.500 0.018 0.000 2.096 117 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 117 R C 1.589 177.886 176.300 -0.005 0.000 1.139 117 R CA 2.294 58.398 56.100 0.008 0.000 0.952 117 R CB -0.427 29.883 30.300 0.018 0.000 0.854 117 R HN 0.825 nan 8.270 nan 0.000 0.436 118 D N -0.288 120.118 120.400 0.009 0.000 2.092 118 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 118 D C 1.666 177.908 176.300 -0.097 0.000 0.994 118 D CA 1.937 55.940 54.000 0.006 0.000 0.828 118 D CB -0.175 40.676 40.800 0.085 0.000 0.963 118 D HN 0.338 nan 8.370 nan 0.000 0.450 119 A N 0.231 122.903 122.820 -0.247 0.000 1.930 119 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 119 A C 2.175 179.614 177.584 -0.243 0.000 1.175 119 A CA 1.566 53.248 52.037 -0.591 0.000 0.627 119 A CB -0.448 18.045 19.000 -0.844 0.000 0.815 119 A HN 0.239 nan 8.150 nan 0.000 0.443 120 K N -0.475 119.852 120.400 -0.122 0.000 2.057 120 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 120 K C 1.960 178.564 176.600 0.008 0.000 1.049 120 K CA 1.439 57.704 56.287 -0.037 0.000 0.931 120 K CB -0.095 32.392 32.500 -0.021 0.000 0.714 120 K HN 0.376 nan 8.250 nan 0.000 0.440 121 E N 0.860 121.055 120.200 -0.009 0.000 2.072 121 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 121 E C 2.068 178.681 176.600 0.022 0.000 0.982 121 E CA 0.614 57.017 56.400 0.006 0.000 0.803 121 E CB -0.288 29.415 29.700 0.004 0.000 0.755 121 E HN 0.121 nan 8.360 nan 0.000 0.453 122 L N 0.423 121.659 121.223 0.023 0.000 2.012 122 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 122 L C 2.463 179.432 176.870 0.165 0.000 1.073 122 L CA 1.663 56.554 54.840 0.086 0.000 0.748 122 L CB -0.657 41.429 42.059 0.046 0.000 0.891 122 L HN 0.121 nan 8.230 nan 0.000 0.431 123 Y N 0.048 120.336 120.300 -0.020 0.000 2.181 123 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 123 Y C 2.687 178.569 175.900 -0.031 0.000 1.146 123 Y CA 1.761 59.745 58.100 -0.193 0.000 1.164 123 Y CB -0.168 37.967 38.460 -0.542 0.000 0.982 123 Y HN 0.096 nan 8.280 nan 0.000 0.515 124 R N -0.526 119.944 120.500 -0.049 0.000 2.081 124 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 124 R C 2.149 178.351 176.300 -0.163 0.000 1.131 124 R CA 1.616 57.652 56.100 -0.107 0.000 0.960 124 R CB -0.631 29.661 30.300 -0.014 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.436 125 L N -0.267 120.907 121.223 -0.081 0.000 2.056 125 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 125 L C 1.974 178.786 176.870 -0.097 0.000 1.078 125 L CA 1.579 56.376 54.840 -0.073 0.000 0.749 125 L CB -0.581 41.474 42.059 -0.007 0.000 0.901 125 L HN 0.226 nan 8.230 nan 0.000 0.433 126 W N 0.893 122.080 121.300 -0.188 0.000 2.317 126 W HA -0.270 4.390 4.660 -0.001 0.000 0.318 126 W C 2.560 178.919 176.519 -0.267 0.000 1.227 126 W CA 2.451 59.699 57.345 -0.162 0.000 1.269 126 W CB -0.209 29.220 29.460 -0.053 0.000 1.155 126 W HN 0.348 nan 8.180 nan 0.000 0.484 127 E N -0.471 119.482 120.200 -0.411 0.000 2.072 127 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 127 E C 2.331 178.648 176.600 -0.471 0.000 0.985 127 E CA 1.486 57.550 56.400 -0.559 0.000 0.801 127 E CB -0.504 28.838 29.700 -0.596 0.000 0.750 127 E HN 0.226 nan 8.360 nan 0.000 0.452 128 S N 0.698 116.171 115.700 -0.377 0.000 2.359 128 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 128 S C 1.747 176.080 174.600 -0.445 0.000 1.039 128 S CA 1.799 59.803 58.200 -0.326 0.000 1.042 128 S CB -0.346 62.713 63.200 -0.235 0.000 0.915 128 S HN 0.310 nan 8.310 nan 0.000 0.439 129 N N 0.519 118.890 118.700 -0.548 0.000 2.106 129 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 129 N C 1.475 176.235 175.510 -1.250 0.000 1.029 129 N CA 1.367 53.899 53.050 -0.863 0.000 0.848 129 N CB -0.909 37.141 38.487 -0.729 0.000 1.007 129 N HN 0.551 nan 8.380 nan 0.000 0.423 130 F N 2.020 121.272 119.950 -1.163 0.000 2.069 130 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 130 F C 2.101 177.521 175.800 -0.634 0.000 1.113 130 F CA 1.236 58.657 58.000 -0.964 0.000 1.214 130 F CB -0.490 37.651 39.000 -1.432 0.000 0.978 130 F HN -0.064 nan 8.300 nan 0.000 0.474 131 L N -0.046 120.796 121.223 -0.635 0.000 2.079 131 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 131 L C 2.787 179.370 176.870 -0.478 0.000 1.081 131 L CA 1.181 55.701 54.840 -0.533 0.000 0.752 131 L CB -1.189 40.680 42.059 -0.316 0.000 0.896 131 L HN 0.317 nan 8.230 nan 0.000 0.433 132 A N -0.722 121.807 122.820 -0.484 0.000 1.898 132 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 132 A C 2.029 179.455 177.584 -0.262 0.000 1.181 132 A CA 1.322 53.149 52.037 -0.350 0.000 0.620 132 A CB -0.690 18.102 19.000 -0.348 0.000 0.819 132 A HN 0.339 nan 8.150 nan 0.000 0.442 133 Y N -0.050 120.017 120.300 -0.389 0.000 2.181 133 Y HA -0.128 4.420 4.550 -0.002 0.000 0.288 133 Y C 2.651 178.248 175.900 -0.505 0.000 1.146 133 Y CA 0.520 58.313 58.100 -0.512 0.000 1.164 133 Y CB -1.309 36.823 38.460 -0.546 0.000 0.982 133 Y HN 0.087 nan 8.280 nan 0.000 0.515 134 V N 0.495 120.183 119.914 -0.377 0.000 2.287 134 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 134 V C 1.855 177.829 176.094 -0.201 0.000 1.053 134 V CA 2.226 64.337 62.300 -0.315 0.000 1.027 134 V CB -0.604 30.905 31.823 -0.524 0.000 0.646 134 V HN 0.305 nan 8.190 nan 0.000 0.447 135 D N 0.320 120.595 120.400 -0.208 0.000 2.264 135 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 135 D C 1.914 178.144 176.300 -0.118 0.000 0.966 135 D CA 1.308 55.223 54.000 -0.142 0.000 0.864 135 D CB -0.249 40.468 40.800 -0.139 0.000 0.933 135 D HN 0.606 nan 8.370 nan 0.000 0.499 136 M N -1.117 118.397 119.600 -0.142 0.000 2.493 136 M HA 0.174 4.653 4.480 -0.001 0.000 0.244 136 M C -0.786 175.423 176.300 -0.151 0.000 1.182 136 M CA 0.234 55.459 55.300 -0.125 0.000 0.981 136 M CB 0.423 32.961 32.600 -0.104 0.000 1.551 136 M HN -0.353 nan 8.290 nan 0.000 0.476 137 D N 0.828 121.139 120.400 -0.149 0.000 2.870 137 D HA -0.200 4.440 4.640 -0.001 0.000 0.228 137 D C 0.990 177.163 176.300 -0.212 0.000 1.147 137 D CA 0.953 54.879 54.000 -0.122 0.000 0.757 137 D CB -1.246 39.515 40.800 -0.066 0.000 1.091 137 D HN 0.686 nan 8.370 nan 0.000 0.429 138 A N -0.847 121.713 122.820 -0.432 0.000 1.929 138 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 138 A C 0.793 177.977 177.584 -0.667 0.000 1.176 138 A CA 0.891 52.424 52.037 -0.840 0.000 0.628 138 A CB -0.148 17.741 19.000 -1.852 0.000 0.816 138 A HN 0.285 nan 8.150 nan 0.000 0.444 139 Y N 1.274 121.483 120.300 -0.152 0.000 2.650 139 Y HA 0.229 4.779 4.550 -0.001 0.000 0.343 139 Y C 0.841 176.794 175.900 0.090 0.000 1.078 139 Y CA -0.508 57.623 58.100 0.051 0.000 1.356 139 Y CB 0.071 38.635 38.460 0.173 0.000 1.204 139 Y HN 0.538 nan 8.280 nan 0.000 0.508 140 N N -0.188 118.618 118.700 0.176 0.000 2.336 140 N HA 0.044 4.783 4.740 -0.001 0.000 0.189 140 N C -0.493 175.102 175.510 0.140 0.000 1.113 140 N CA 0.064 53.189 53.050 0.126 0.000 0.858 140 N CB 0.442 38.977 38.487 0.079 0.000 0.970 140 N HN 0.487 nan 8.380 nan 0.000 0.471 141 E N 0.421 120.734 120.200 0.189 0.000 2.278 141 E HA 0.443 4.792 4.350 -0.001 0.000 0.272 141 E C -0.952 175.729 176.600 0.136 0.000 0.890 141 E CA -0.762 55.722 56.400 0.139 0.000 0.770 141 E CB 2.262 32.041 29.700 0.132 0.000 1.212 141 E HN 0.302 nan 8.360 nan 0.000 0.415 142 I N -1.052 119.539 120.570 0.036 0.000 2.865 142 I HA 0.960 5.129 4.170 -0.001 0.000 0.302 142 I C -1.201 174.828 176.117 -0.147 0.000 1.140 142 I CA -1.016 60.233 61.300 -0.085 0.000 1.021 142 I CB 2.273 40.206 38.000 -0.112 0.000 1.233 142 I HN 0.501 nan 8.210 nan 0.000 0.427 143 A N 5.254 127.950 122.820 -0.206 0.000 2.486 143 A HA 0.867 5.187 4.320 -0.001 0.000 0.300 143 A C -1.175 176.261 177.584 -0.247 0.000 1.048 143 A CA -0.581 51.341 52.037 -0.192 0.000 0.696 143 A CB 1.554 20.484 19.000 -0.117 0.000 1.278 143 A HN 0.714 nan 8.150 nan 0.000 0.405 144 I N 1.374 121.780 120.570 -0.274 0.000 2.433 144 I HA 0.448 4.618 4.170 -0.001 0.000 0.292 144 I C -0.398 175.551 176.117 -0.279 0.000 1.001 144 I CA -0.334 60.732 61.300 -0.389 0.000 1.119 144 I CB 2.533 40.286 38.000 -0.412 0.000 1.289 144 I HN 0.570 nan 8.210 nan 0.000 0.438 145 T N 5.272 119.655 114.554 -0.285 0.000 2.786 145 T HA 0.703 5.053 4.350 -0.001 0.000 0.283 145 T C -0.094 174.522 174.700 -0.140 0.000 0.992 145 T CA -0.461 61.549 62.100 -0.150 0.000 0.954 145 T CB 1.586 70.411 68.868 -0.072 0.000 0.934 145 T HN 0.683 nan 8.240 nan 0.000 0.440 146 A N 0.000 122.776 122.820 -0.074 0.000 2.254 146 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 146 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 146 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486