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 2a2r_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.095 177.300 -0.342 0.000 1.155 1 P CA 0.000 62.654 63.100 -0.743 0.000 0.800 1 P CB 0.000 31.315 31.700 -0.642 0.000 0.726 2 P HA 0.278 nan 4.420 nan 0.000 0.274 2 P C -1.262 175.839 177.300 -0.333 0.000 1.237 2 P CA -0.049 62.868 63.100 -0.305 0.000 0.793 2 P CB 0.514 32.129 31.700 -0.141 0.000 0.977 3 Y N -0.651 119.621 120.300 -0.048 0.000 2.342 3 Y HA 0.450 5.004 4.550 0.006 0.000 0.334 3 Y C 0.800 176.607 175.900 -0.154 0.000 1.067 3 Y CA -0.347 57.639 58.100 -0.191 0.000 1.128 3 Y CB 1.667 40.121 38.460 -0.010 0.000 1.200 3 Y HN 0.200 nan 8.280 nan 0.000 0.464 4 T N 2.886 117.301 114.554 -0.232 0.000 2.879 4 T HA 0.481 4.834 4.350 0.006 0.000 0.290 4 T C -1.086 173.531 174.700 -0.138 0.000 0.993 4 T CA -0.647 61.398 62.100 -0.092 0.000 0.975 4 T CB 1.134 69.942 68.868 -0.100 0.000 0.981 4 T HN 0.283 nan 8.240 nan 0.000 0.439 5 V N 4.098 124.093 119.914 0.135 0.000 2.370 5 V HA 0.433 4.557 4.120 0.006 0.000 0.283 5 V C -0.145 176.036 176.094 0.145 0.000 1.023 5 V CA -0.680 61.734 62.300 0.191 0.000 0.857 5 V CB 1.545 33.519 31.823 0.252 0.000 0.985 5 V HN 0.716 nan 8.190 nan 0.000 0.443 6 V N 6.501 126.473 119.914 0.097 0.000 2.328 6 V HA 0.586 4.709 4.120 0.006 0.000 0.278 6 V C -0.702 175.447 176.094 0.092 0.000 1.021 6 V CA -0.434 61.908 62.300 0.071 0.000 0.838 6 V CB 0.874 32.720 31.823 0.038 0.000 0.999 6 V HN 0.782 nan 8.190 nan 0.000 0.447 7 Y N 4.433 124.639 120.300 -0.158 0.000 2.750 7 Y HA 0.616 5.169 4.550 0.005 0.000 0.335 7 Y C -0.904 174.805 175.900 -0.319 0.000 1.252 7 Y CA -1.922 55.995 58.100 -0.303 0.000 1.064 7 Y CB 1.397 39.798 38.460 -0.097 0.000 1.321 7 Y HN 0.461 nan 8.280 nan 0.000 0.451 8 F N 3.804 123.368 119.950 -0.643 0.000 2.440 8 F HA 0.365 4.895 4.527 0.005 0.000 0.323 8 F C -1.640 173.968 175.800 -0.320 0.000 1.192 8 F CA -1.960 55.735 58.000 -0.509 0.000 1.252 8 F CB 0.016 38.614 39.000 -0.671 0.000 1.214 8 F HN 0.184 nan 8.300 nan 0.000 0.578 9 P HA 0.128 nan 4.420 nan 0.000 0.226 9 P C -0.909 176.408 177.300 0.029 0.000 1.783 9 P CA 0.317 63.444 63.100 0.045 0.000 0.980 9 P CB -0.180 31.544 31.700 0.041 0.000 1.967 10 V N -0.987 118.956 119.914 0.049 0.000 3.181 10 V HA 0.474 4.598 4.120 0.006 0.000 0.308 10 V C 1.219 177.446 176.094 0.221 0.000 1.214 10 V CA -1.169 61.178 62.300 0.078 0.000 1.053 10 V CB 2.445 34.294 31.823 0.043 0.000 1.069 10 V HN -0.041 nan 8.190 nan 0.000 0.441 11 R N 1.394 121.987 120.500 0.155 0.000 2.051 11 R HA 0.301 4.645 4.340 0.006 0.000 0.225 11 R C 1.749 178.224 176.300 0.293 0.000 1.155 11 R CA 1.321 57.526 56.100 0.175 0.000 0.945 11 R CB -0.887 29.423 30.300 0.018 0.000 0.840 11 R HN 1.443 nan 8.270 nan 0.000 0.432 12 G N 1.310 110.270 108.800 0.267 0.000 2.684 12 G HA2 -0.414 3.549 3.960 0.006 0.000 0.342 12 G HA3 -0.414 3.549 3.960 0.006 0.000 0.342 12 G C 0.550 175.574 174.900 0.208 0.000 1.316 12 G CA 0.970 46.263 45.100 0.320 0.000 0.994 12 G HN 0.410 nan 8.290 nan 0.000 0.541 13 R N -0.761 119.844 120.500 0.175 0.000 2.319 13 R HA 0.225 4.568 4.340 0.006 0.000 0.204 13 R C 1.731 177.886 176.300 -0.241 0.000 0.954 13 R CA 0.646 56.728 56.100 -0.030 0.000 1.066 13 R CB -0.341 29.954 30.300 -0.010 0.000 0.991 13 R HN 0.383 nan 8.270 nan 0.000 0.486 14 C N -0.984 118.129 119.300 -0.312 0.000 3.070 14 C HA 0.304 4.768 4.460 0.006 0.000 0.280 14 C C 2.374 177.309 174.990 -0.093 0.000 1.264 14 C CA -0.234 58.591 59.018 -0.322 0.000 1.690 14 C CB 0.116 27.580 27.740 -0.460 0.000 2.049 14 C HN 0.545 nan 8.230 nan 0.000 0.636 15 A N 1.343 124.184 122.820 0.035 0.000 1.865 15 A HA -0.026 4.297 4.320 0.006 0.000 0.217 15 A C 2.357 179.996 177.584 0.091 0.000 1.191 15 A CA 2.247 54.383 52.037 0.164 0.000 0.623 15 A CB -0.893 18.231 19.000 0.207 0.000 0.826 15 A HN 0.549 nan 8.150 nan 0.000 0.444 16 A N 0.184 123.013 122.820 0.014 0.000 1.877 16 A HA -0.004 4.320 4.320 0.006 0.000 0.216 16 A C 2.143 179.621 177.584 -0.177 0.000 1.186 16 A CA 1.794 53.821 52.037 -0.016 0.000 0.620 16 A CB -0.868 18.137 19.000 0.008 0.000 0.822 16 A HN 1.086 nan 8.150 nan 0.000 0.443 17 L N -1.850 119.213 121.223 -0.267 0.000 2.201 17 L HA 0.007 4.350 4.340 0.006 0.000 0.212 17 L C 2.146 178.648 176.870 -0.613 0.000 1.105 17 L CA 1.966 56.532 54.840 -0.456 0.000 0.775 17 L CB -0.665 41.086 42.059 -0.513 0.000 0.913 17 L HN 0.178 nan 8.230 nan 0.000 0.440 18 R N -0.306 119.891 120.500 -0.505 0.000 2.075 18 R HA 0.051 4.395 4.340 0.006 0.000 0.232 18 R C 2.316 178.108 176.300 -0.846 0.000 1.126 18 R CA 1.832 57.509 56.100 -0.705 0.000 0.963 18 R CB -0.442 29.774 30.300 -0.139 0.000 0.858 18 R HN 0.398 nan 8.270 nan 0.000 0.435 19 M N 0.479 119.776 119.600 -0.505 0.000 2.117 19 M HA -0.184 4.300 4.480 0.006 0.000 0.262 19 M C 2.369 178.259 176.300 -0.683 0.000 1.065 19 M CA 1.483 56.518 55.300 -0.441 0.000 1.114 19 M CB -0.337 32.246 32.600 -0.027 0.000 1.361 19 M HN 0.245 nan 8.290 nan 0.000 0.408 20 L N 0.681 121.317 121.223 -0.979 0.000 1.994 20 L HA -0.239 4.104 4.340 0.006 0.000 0.208 20 L C 2.265 178.633 176.870 -0.836 0.000 1.071 20 L CA 1.467 55.441 54.840 -1.444 0.000 0.745 20 L CB -0.234 41.159 42.059 -1.109 0.000 0.892 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.283 120.477 121.223 -0.772 0.000 2.042 21 L HA -0.222 4.121 4.340 0.006 0.000 0.210 21 L C 2.839 179.527 176.870 -0.304 0.000 1.076 21 L CA 1.276 55.757 54.840 -0.599 0.000 0.749 21 L CB -0.864 40.603 42.059 -0.987 0.000 0.893 21 L HN 0.387 nan 8.230 nan 0.000 0.432 22 A N -0.148 122.449 122.820 -0.373 0.000 1.877 22 A HA -0.287 4.037 4.320 0.006 0.000 0.216 22 A C 1.991 179.528 177.584 -0.080 0.000 1.186 22 A CA 2.108 54.077 52.037 -0.113 0.000 0.620 22 A CB -0.716 18.045 19.000 -0.399 0.000 0.822 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 D N -0.952 119.358 120.400 -0.150 0.000 2.178 23 D HA -0.116 4.527 4.640 0.006 0.000 0.201 23 D C 1.694 177.991 176.300 -0.005 0.000 0.980 23 D CA 1.008 54.999 54.000 -0.016 0.000 0.842 23 D CB -0.000 40.867 40.800 0.112 0.000 0.948 23 D HN 0.326 nan 8.370 nan 0.000 0.472 24 Q N -0.615 119.140 119.800 -0.075 0.000 2.365 24 Q HA 0.204 4.547 4.340 0.006 0.000 0.203 24 Q C 1.188 177.195 176.000 0.012 0.000 0.929 24 Q CA 0.603 56.386 55.803 -0.033 0.000 0.948 24 Q CB 0.520 29.208 28.738 -0.084 0.000 1.043 24 Q HN 0.375 nan 8.270 nan 0.000 0.505 25 G N 1.584 110.403 108.800 0.031 0.000 2.225 25 G HA2 -0.241 3.723 3.960 0.006 0.000 0.267 25 G HA3 -0.241 3.723 3.960 0.006 0.000 0.267 25 G C 0.060 175.023 174.900 0.104 0.000 1.024 25 G CA 0.175 45.315 45.100 0.067 0.000 0.784 25 G HN 0.202 nan 8.290 nan 0.000 0.507 26 Q N -0.092 119.792 119.800 0.141 0.000 2.227 26 Q HA 0.624 4.968 4.340 0.006 0.000 0.245 26 Q C 0.170 176.388 176.000 0.363 0.000 0.926 26 Q CA -0.173 55.775 55.803 0.243 0.000 0.895 26 Q CB 1.665 30.557 28.738 0.258 0.000 1.230 26 Q HN 0.265 nan 8.270 nan 0.000 0.450 27 S N 1.391 117.300 115.700 0.348 0.000 2.509 27 S HA 0.736 5.210 4.470 0.006 0.000 0.297 27 S C -0.831 174.061 174.600 0.487 0.000 1.118 27 S CA -0.751 57.624 58.200 0.292 0.000 1.074 27 S CB 0.731 63.996 63.200 0.110 0.000 1.038 27 S HN 0.586 nan 8.310 nan 0.000 0.498 28 W N 1.260 122.623 121.300 0.104 0.000 3.066 28 W HA 0.715 5.379 4.660 0.006 0.000 0.330 28 W C -2.024 174.532 176.519 0.061 0.000 1.253 28 W CA -0.992 56.422 57.345 0.114 0.000 1.187 28 W CB 0.594 30.145 29.460 0.151 0.000 1.434 28 W HN 0.376 nan 8.180 nan 0.000 0.572 29 K N 1.595 122.098 120.400 0.171 0.000 2.203 29 K HA 0.377 4.701 4.320 0.006 0.000 0.251 29 K C -0.686 176.018 176.600 0.173 0.000 0.944 29 K CA -0.939 55.365 56.287 0.028 0.000 0.829 29 K CB 1.823 34.338 32.500 0.025 0.000 1.125 29 K HN 0.307 nan 8.250 nan 0.000 0.430 30 E N 2.111 122.367 120.200 0.093 0.000 2.133 30 E HA 0.089 4.443 4.350 0.006 0.000 0.274 30 E C -1.060 175.604 176.600 0.106 0.000 0.930 30 E CA -0.574 55.930 56.400 0.173 0.000 0.770 30 E CB 1.870 31.674 29.700 0.174 0.000 1.104 30 E HN 0.382 nan 8.360 nan 0.000 0.403 31 E N 2.818 123.083 120.200 0.108 0.000 2.070 31 E HA 0.187 4.541 4.350 0.006 0.000 0.261 31 E C -1.179 175.462 176.600 0.069 0.000 0.926 31 E CA -0.656 55.786 56.400 0.070 0.000 0.760 31 E CB 0.586 30.318 29.700 0.053 0.000 1.133 31 E HN 0.097 nan 8.360 nan 0.000 0.420 32 V N 5.290 125.243 119.914 0.065 0.000 2.455 32 V HA 0.170 4.293 4.120 0.006 0.000 0.273 32 V C 0.059 176.179 176.094 0.043 0.000 1.045 32 V CA -0.643 61.692 62.300 0.057 0.000 0.976 32 V CB 1.201 33.062 31.823 0.064 0.000 0.993 32 V HN 0.472 nan 8.190 nan 0.000 0.475 33 V N 5.506 125.423 119.914 0.005 0.000 2.432 33 V HA 0.333 4.457 4.120 0.006 0.000 0.275 33 V C 0.791 176.976 176.094 0.150 0.000 1.043 33 V CA -0.332 61.995 62.300 0.044 0.000 0.925 33 V CB 1.569 33.332 31.823 -0.100 0.000 0.985 33 V HN 1.049 nan 8.190 nan 0.000 0.466 34 T N 2.103 116.755 114.554 0.164 0.000 2.788 34 T HA 0.349 4.702 4.350 0.006 0.000 0.280 34 T C 1.208 176.044 174.700 0.226 0.000 0.984 34 T CA -0.476 61.721 62.100 0.162 0.000 0.972 34 T CB 1.456 70.391 68.868 0.112 0.000 1.039 34 T HN 0.148 nan 8.240 nan 0.000 0.530 35 V N 0.727 120.737 119.914 0.160 0.000 2.307 35 V HA -0.101 4.022 4.120 0.006 0.000 0.245 35 V C 2.850 179.052 176.094 0.179 0.000 1.045 35 V CA 2.242 64.639 62.300 0.162 0.000 1.024 35 V CB -1.042 30.828 31.823 0.078 0.000 0.651 35 V HN 1.062 nan 8.190 nan 0.000 0.449 36 E N 0.006 120.282 120.200 0.126 0.000 2.077 36 E HA -0.230 4.123 4.350 0.006 0.000 0.193 36 E C 2.218 178.889 176.600 0.119 0.000 0.989 36 E CA 1.919 58.378 56.400 0.099 0.000 0.800 36 E CB -0.128 29.614 29.700 0.069 0.000 0.746 36 E HN 0.617 nan 8.360 nan 0.000 0.452 37 T N 0.503 115.150 114.554 0.155 0.000 2.708 37 T HA -0.190 4.164 4.350 0.006 0.000 0.266 37 T C 1.239 176.073 174.700 0.224 0.000 1.037 37 T CA 1.237 63.436 62.100 0.166 0.000 1.146 37 T CB -0.468 68.508 68.868 0.181 0.000 0.865 37 T HN 0.435 nan 8.240 nan 0.000 0.435 38 W N 1.761 123.130 121.300 0.116 0.000 2.381 38 W HA -0.099 4.563 4.660 0.004 0.000 0.301 38 W C 2.101 178.676 176.519 0.093 0.000 1.205 38 W CA 0.964 58.398 57.345 0.149 0.000 1.285 38 W CB -0.113 29.521 29.460 0.291 0.000 1.133 38 W HN 0.373 nan 8.180 nan 0.000 0.521 39 Q N -0.109 119.771 119.800 0.135 0.000 2.224 39 Q HA -0.209 4.135 4.340 0.006 0.000 0.203 39 Q C 2.026 177.996 176.000 -0.050 0.000 0.970 39 Q CA 0.965 56.775 55.803 0.012 0.000 0.865 39 Q CB -0.415 28.360 28.738 0.062 0.000 0.922 39 Q HN 0.254 nan 8.270 nan 0.000 0.445 40 E N 0.059 120.245 120.200 -0.024 0.000 2.118 40 E HA -0.208 4.145 4.350 0.006 0.000 0.195 40 E C 1.369 177.914 176.600 -0.092 0.000 0.992 40 E CA 1.596 57.975 56.400 -0.036 0.000 0.804 40 E CB 0.007 29.703 29.700 -0.005 0.000 0.741 40 E HN 0.496 nan 8.360 nan 0.000 0.458 41 G N -0.354 108.341 108.800 -0.175 0.000 2.308 41 G HA2 -0.381 3.582 3.960 0.006 0.000 0.221 41 G HA3 -0.381 3.582 3.960 0.006 0.000 0.221 41 G C 1.326 176.102 174.900 -0.208 0.000 1.032 41 G CA 1.335 46.295 45.100 -0.232 0.000 0.623 41 G HN 0.507 nan 8.290 nan 0.000 0.506 42 S N 0.618 116.242 115.700 -0.125 0.000 2.348 42 S HA 0.010 4.483 4.470 0.006 0.000 0.221 42 S C 2.316 176.865 174.600 -0.085 0.000 1.033 42 S CA 2.032 60.181 58.200 -0.085 0.000 1.010 42 S CB -0.370 62.806 63.200 -0.040 0.000 0.891 42 S HN 1.214 nan 8.310 nan 0.000 0.442 43 L N 2.117 123.299 121.223 -0.069 0.000 2.017 43 L HA 0.013 4.356 4.340 0.006 0.000 0.208 43 L C 2.589 179.413 176.870 -0.076 0.000 1.073 43 L CA 2.276 57.118 54.840 0.004 0.000 0.745 43 L CB -0.993 41.149 42.059 0.138 0.000 0.894 43 L HN 0.443 nan 8.230 nan 0.000 0.432 44 K N -0.624 119.517 120.400 -0.431 0.000 2.032 44 K HA -0.209 4.115 4.320 0.006 0.000 0.209 44 K C 1.964 178.419 176.600 -0.241 0.000 1.048 44 K CA 1.630 57.538 56.287 -0.633 0.000 0.927 44 K CB -0.359 31.416 32.500 -1.210 0.000 0.712 44 K HN 0.451 nan 8.250 nan 0.000 0.441 45 A N 0.746 123.439 122.820 -0.211 0.000 2.019 45 A HA -0.147 4.177 4.320 0.006 0.000 0.219 45 A C 2.028 179.557 177.584 -0.091 0.000 1.164 45 A CA 2.093 54.053 52.037 -0.129 0.000 0.644 45 A CB -0.610 18.324 19.000 -0.110 0.000 0.805 45 A HN 0.588 nan 8.150 nan 0.000 0.449 46 S N -1.862 113.800 115.700 -0.063 0.000 2.527 46 S HA 0.041 4.514 4.470 0.006 0.000 0.222 46 S C 0.622 175.199 174.600 -0.038 0.000 0.985 46 S CA 0.179 58.363 58.200 -0.026 0.000 0.921 46 S CB -1.027 62.186 63.200 0.022 0.000 0.772 46 S HN 0.432 nan 8.310 nan 0.000 0.529 47 C N 2.452 121.711 119.300 -0.069 0.000 2.527 47 C HA 0.398 4.862 4.460 0.006 0.000 0.396 47 C C 1.859 176.512 174.990 -0.561 0.000 1.289 47 C CA -0.762 58.086 59.018 -0.284 0.000 2.047 47 C CB 0.189 27.940 27.740 0.018 0.000 2.568 47 C HN 0.628 nan 8.230 nan 0.000 0.573 48 L N 3.372 123.893 121.223 -1.171 0.000 2.021 48 L HA -0.185 4.159 4.340 0.006 0.000 0.215 48 L C 1.255 177.715 176.870 -0.683 0.000 1.074 48 L CA 2.360 56.660 54.840 -0.899 0.000 0.760 48 L CB -0.528 40.870 42.059 -1.102 0.000 0.889 48 L HN 0.800 nan 8.230 nan 0.000 0.433 49 Y N -0.510 119.620 120.300 -0.282 0.000 2.636 49 Y HA 0.483 5.035 4.550 0.003 0.000 0.260 49 Y C 1.591 177.477 175.900 -0.022 0.000 1.177 49 Y CA -0.255 57.787 58.100 -0.096 0.000 1.209 49 Y CB -0.127 38.313 38.460 -0.034 0.000 1.166 49 Y HN 0.236 nan 8.280 nan 0.000 0.531 50 G N 0.484 109.316 108.800 0.054 0.000 2.179 50 G HA2 -0.261 3.703 3.960 0.006 0.000 0.257 50 G HA3 -0.261 3.703 3.960 0.006 0.000 0.257 50 G C 0.017 175.138 174.900 0.369 0.000 1.010 50 G CA 0.319 45.499 45.100 0.133 0.000 0.736 50 G HN 0.426 nan 8.290 nan 0.000 0.513 51 Q N -1.507 118.518 119.800 0.375 0.000 2.544 51 Q HA 0.776 5.120 4.340 0.006 0.000 0.291 51 Q C -0.225 175.990 176.000 0.359 0.000 1.068 51 Q CA -1.004 55.058 55.803 0.432 0.000 0.785 51 Q CB 1.936 30.853 28.738 0.298 0.000 1.481 51 Q HN 0.229 nan 8.270 nan 0.000 0.430 52 L N 1.453 122.785 121.223 0.182 0.000 2.313 52 L HA 0.623 4.966 4.340 0.006 0.000 0.268 52 L C -2.113 174.892 176.870 0.225 0.000 1.010 52 L CA -2.072 52.845 54.840 0.129 0.000 0.814 52 L CB 1.315 43.220 42.059 -0.257 0.000 1.304 52 L HN 0.444 nan 8.230 nan 0.000 0.441 53 P HA 0.122 nan 4.420 nan 0.000 0.272 53 P C -1.496 175.864 177.300 0.099 0.000 1.230 53 P CA -0.380 62.743 63.100 0.039 0.000 0.788 53 P CB 1.197 32.748 31.700 -0.248 0.000 0.949 54 K N 1.382 121.812 120.400 0.051 0.000 2.316 54 K HA 0.532 4.856 4.320 0.006 0.000 0.251 54 K C -1.907 174.674 176.600 -0.032 0.000 0.934 54 K CA -0.710 55.514 56.287 -0.104 0.000 0.802 54 K CB 1.168 33.648 32.500 -0.035 0.000 1.171 54 K HN 0.347 nan 8.250 nan 0.000 0.426 55 F N 2.400 122.167 119.950 -0.305 0.000 2.556 55 F HA 0.349 4.879 4.527 0.005 0.000 0.314 55 F C -1.236 174.465 175.800 -0.166 0.000 1.106 55 F CA -0.399 57.486 58.000 -0.192 0.000 0.911 55 F CB 2.245 41.130 39.000 -0.191 0.000 1.190 55 F HN 0.504 nan 8.300 nan 0.000 0.448 56 Q N 4.028 123.435 119.800 -0.654 0.000 2.331 56 Q HA 0.281 4.624 4.340 0.006 0.000 0.267 56 Q C -1.704 173.984 176.000 -0.519 0.000 1.006 56 Q CA -0.803 54.738 55.803 -0.437 0.000 0.818 56 Q CB 2.094 30.671 28.738 -0.269 0.000 1.276 56 Q HN 0.465 nan 8.270 nan 0.000 0.450 57 D N 2.375 122.657 120.400 -0.198 0.000 2.408 57 D HA 0.351 4.994 4.640 0.006 0.000 0.261 57 D C 0.642 176.917 176.300 -0.041 0.000 1.190 57 D CA 0.504 54.506 54.000 0.002 0.000 0.910 57 D CB 0.585 41.588 40.800 0.338 0.000 1.097 57 D HN 0.736 nan 8.370 nan 0.000 0.522 58 G N 4.480 113.216 108.800 -0.107 0.000 2.596 58 G HA2 -0.327 3.637 3.960 0.006 0.000 0.304 58 G HA3 -0.327 3.637 3.960 0.006 0.000 0.304 58 G C 0.637 175.498 174.900 -0.065 0.000 1.189 58 G CA 0.401 45.451 45.100 -0.083 0.000 0.986 58 G HN 0.527 nan 8.290 nan 0.000 0.548 59 D N 0.633 121.008 120.400 -0.042 0.000 2.339 59 D HA 0.204 4.847 4.640 0.006 0.000 0.217 59 D C 0.798 177.076 176.300 -0.036 0.000 1.050 59 D CA 0.162 54.141 54.000 -0.037 0.000 0.856 59 D CB 0.344 41.129 40.800 -0.024 0.000 0.922 59 D HN 0.245 nan 8.370 nan 0.000 0.518 60 L N 1.225 122.424 121.223 -0.040 0.000 2.276 60 L HA 0.278 4.622 4.340 0.006 0.000 0.286 60 L C -0.408 176.413 176.870 -0.082 0.000 1.061 60 L CA 0.131 54.940 54.840 -0.053 0.000 0.807 60 L CB 1.582 43.607 42.059 -0.057 0.000 1.177 60 L HN -0.314 nan 8.230 nan 0.000 0.429 61 T N 6.618 121.121 114.554 -0.085 0.000 2.779 61 T HA 0.629 4.982 4.350 0.006 0.000 0.280 61 T C -0.319 174.277 174.700 -0.173 0.000 0.987 61 T CA -0.317 61.700 62.100 -0.140 0.000 0.966 61 T CB 0.748 69.551 68.868 -0.110 0.000 0.933 61 T HN 0.451 nan 8.240 nan 0.000 0.442 62 L N 2.864 123.940 121.223 -0.245 0.000 2.323 62 L HA 0.711 5.054 4.340 0.006 0.000 0.265 62 L C -1.222 175.381 176.870 -0.445 0.000 1.012 62 L CA -1.185 53.531 54.840 -0.206 0.000 0.820 62 L CB 1.767 43.774 42.059 -0.087 0.000 1.334 62 L HN 0.606 nan 8.230 nan 0.000 0.427 63 Y N -0.400 119.940 120.300 0.065 0.000 2.605 63 Y HA 0.525 5.080 4.550 0.009 0.000 0.343 63 Y C -0.795 175.167 175.900 0.103 0.000 1.036 63 Y CA -0.836 57.326 58.100 0.103 0.000 1.065 63 Y CB 1.740 40.287 38.460 0.144 0.000 1.288 63 Y HN 0.425 nan 8.280 nan 0.000 0.481 64 Q N 0.239 120.190 119.800 0.252 0.000 2.207 64 Q HA -0.122 4.221 4.340 0.006 0.000 0.273 64 Q C 0.834 176.830 176.000 -0.006 0.000 0.995 64 Q CA 0.546 56.421 55.803 0.121 0.000 0.561 64 Q CB -0.920 27.893 28.738 0.125 0.000 0.672 64 Q HN 1.008 nan 8.270 nan 0.000 0.320 65 S N 1.556 117.231 115.700 -0.042 0.000 2.374 65 S HA -0.260 4.213 4.470 0.006 0.000 0.227 65 S C 1.119 175.629 174.600 -0.149 0.000 1.037 65 S CA 1.992 60.115 58.200 -0.127 0.000 1.024 65 S CB -0.126 63.007 63.200 -0.113 0.000 0.861 65 S HN 0.667 nan 8.310 nan 0.000 0.456 66 N N 0.702 119.347 118.700 -0.092 0.000 2.396 66 N HA 0.041 4.784 4.740 0.006 0.000 0.180 66 N C 1.556 176.965 175.510 -0.168 0.000 1.028 66 N CA 1.251 54.237 53.050 -0.108 0.000 0.893 66 N CB -0.285 38.183 38.487 -0.030 0.000 0.967 66 N HN 0.406 nan 8.380 nan 0.000 0.440 67 T N 0.791 115.275 114.554 -0.116 0.000 2.857 67 T HA 0.045 4.398 4.350 0.006 0.000 0.266 67 T C 1.845 176.437 174.700 -0.181 0.000 1.048 67 T CA 0.666 62.703 62.100 -0.104 0.000 1.139 67 T CB -0.077 68.779 68.868 -0.020 0.000 0.874 67 T HN 0.170 nan 8.240 nan 0.000 0.455 68 I N 0.734 121.149 120.570 -0.258 0.000 2.226 68 I HA -0.127 4.047 4.170 0.006 0.000 0.245 68 I C 2.241 178.074 176.117 -0.474 0.000 1.100 68 I CA 1.146 62.182 61.300 -0.439 0.000 1.374 68 I CB -0.395 37.217 38.000 -0.646 0.000 1.057 68 I HN 0.192 nan 8.210 nan 0.000 0.413 69 L N 0.224 121.176 121.223 -0.452 0.000 2.017 69 L HA -0.206 4.138 4.340 0.006 0.000 0.208 69 L C 2.807 179.180 176.870 -0.828 0.000 1.073 69 L CA 1.506 56.034 54.840 -0.519 0.000 0.745 69 L CB -0.529 41.316 42.059 -0.357 0.000 0.894 69 L HN 0.173 nan 8.230 nan 0.000 0.432 70 R N -1.297 118.677 120.500 -0.877 0.000 2.115 70 R HA -0.192 4.151 4.340 0.006 0.000 0.230 70 R C 2.272 178.384 176.300 -0.314 0.000 1.111 70 R CA 1.333 56.901 56.100 -0.886 0.000 0.976 70 R CB -0.443 29.594 30.300 -0.438 0.000 0.870 70 R HN 0.408 nan 8.270 nan 0.000 0.445 71 H N 0.921 119.813 119.070 -0.296 0.000 2.357 71 H HA -0.012 4.548 4.556 0.006 0.000 0.301 71 H C 1.861 177.106 175.328 -0.137 0.000 1.082 71 H CA 1.478 57.437 56.048 -0.150 0.000 1.342 71 H CB -0.133 29.553 29.762 -0.127 0.000 1.389 71 H HN 0.039 nan 8.280 nan 0.000 0.511 72 L N -0.553 120.462 121.223 -0.347 0.000 2.093 72 L HA -0.023 4.320 4.340 0.006 0.000 0.208 72 L C 2.797 179.533 176.870 -0.223 0.000 1.085 72 L CA 0.993 55.618 54.840 -0.358 0.000 0.755 72 L CB -0.648 41.159 42.059 -0.420 0.000 0.904 72 L HN 0.503 nan 8.230 nan 0.000 0.435 73 G N -0.324 108.357 108.800 -0.199 0.000 2.402 73 G HA2 -0.263 3.701 3.960 0.006 0.000 0.216 73 G HA3 -0.263 3.701 3.960 0.006 0.000 0.216 73 G C 1.755 176.752 174.900 0.163 0.000 1.162 73 G CA 0.552 45.667 45.100 0.025 0.000 0.777 73 G HN 0.233 nan 8.290 nan 0.000 0.539 74 R N 0.226 120.814 120.500 0.146 0.000 2.062 74 R HA -0.083 4.261 4.340 0.006 0.000 0.231 74 R C 2.916 179.217 176.300 0.001 0.000 1.136 74 R CA 2.044 58.224 56.100 0.133 0.000 0.948 74 R CB -0.514 29.831 30.300 0.075 0.000 0.845 74 R HN 0.463 nan 8.270 nan 0.000 0.430 75 T N -1.638 112.845 114.554 -0.118 0.000 3.023 75 T HA 0.017 4.370 4.350 0.006 0.000 0.266 75 T C 1.661 176.333 174.700 -0.047 0.000 1.093 75 T CA 0.696 62.729 62.100 -0.111 0.000 1.129 75 T CB 0.045 68.779 68.868 -0.223 0.000 0.899 75 T HN 0.205 nan 8.240 nan 0.000 0.491 76 L N 0.460 121.659 121.223 -0.041 0.000 2.640 76 L HA 0.437 4.780 4.340 0.006 0.000 0.230 76 L C 1.572 178.449 176.870 0.012 0.000 1.123 76 L CA 0.103 54.936 54.840 -0.011 0.000 0.900 76 L CB -0.157 41.883 42.059 -0.033 0.000 1.146 76 L HN 0.529 nan 8.230 nan 0.000 0.484 77 G N 1.592 110.413 108.800 0.034 0.000 2.256 77 G HA2 -0.261 3.703 3.960 0.006 0.000 0.272 77 G HA3 -0.261 3.703 3.960 0.006 0.000 0.272 77 G C 0.068 175.003 174.900 0.059 0.000 1.076 77 G CA -0.041 45.089 45.100 0.051 0.000 0.882 77 G HN 0.329 nan 8.290 nan 0.000 0.497 78 L N -0.924 120.361 121.223 0.104 0.000 2.999 78 L HA 0.454 4.798 4.340 0.006 0.000 0.263 78 L C 0.188 177.162 176.870 0.173 0.000 1.320 78 L CA -0.673 54.220 54.840 0.088 0.000 0.913 78 L CB 0.353 42.472 42.059 0.100 0.000 1.296 78 L HN 0.172 nan 8.230 nan 0.000 0.546 79 Y N 0.982 121.322 120.300 0.067 0.000 2.734 79 Y HA 0.508 5.062 4.550 0.006 0.000 0.251 79 Y C 0.854 176.768 175.900 0.024 0.000 1.049 79 Y CA -0.442 57.720 58.100 0.102 0.000 1.103 79 Y CB 0.865 39.422 38.460 0.163 0.000 1.201 79 Y HN 0.378 nan 8.280 nan 0.000 0.618 80 G N 1.458 110.347 108.800 0.149 0.000 2.814 80 G HA2 -0.299 3.664 3.960 0.006 0.000 0.677 80 G HA3 -0.299 3.664 3.960 0.006 0.000 0.677 80 G C 0.703 175.641 174.900 0.063 0.000 1.429 80 G CA -0.086 45.066 45.100 0.086 0.000 0.868 80 G HN 0.480 nan 8.290 nan 0.000 0.553 81 K N -0.398 120.024 120.400 0.037 0.000 2.314 81 K HA 0.259 4.582 4.320 0.006 0.000 0.198 81 K C 0.577 177.186 176.600 0.015 0.000 1.045 81 K CA 1.585 57.886 56.287 0.024 0.000 0.988 81 K CB 0.172 32.684 32.500 0.019 0.000 0.783 81 K HN 0.866 nan 8.250 nan 0.000 0.484 82 D N -1.120 119.289 120.400 0.016 0.000 2.759 82 D HA 0.010 4.654 4.640 0.006 0.000 0.321 82 D C 0.343 176.641 176.300 -0.003 0.000 1.267 82 D CA -0.783 53.218 54.000 0.001 0.000 0.933 82 D CB 0.553 41.355 40.800 0.003 0.000 1.431 82 D HN -0.115 nan 8.370 nan 0.000 0.504 83 Q N -0.805 118.987 119.800 -0.013 0.000 2.124 83 Q HA -0.222 4.122 4.340 0.006 0.000 0.202 83 Q C 1.852 177.855 176.000 0.005 0.000 0.977 83 Q CA 1.837 57.629 55.803 -0.017 0.000 0.850 83 Q CB -0.029 28.697 28.738 -0.020 0.000 0.901 83 Q HN 0.589 nan 8.270 nan 0.000 0.429 84 Q N 0.876 120.681 119.800 0.009 0.000 2.050 84 Q HA -0.219 4.125 4.340 0.006 0.000 0.202 84 Q C 1.675 177.691 176.000 0.027 0.000 0.980 84 Q CA 1.471 57.283 55.803 0.015 0.000 0.840 84 Q CB 0.124 28.868 28.738 0.010 0.000 0.898 84 Q HN 0.379 nan 8.270 nan 0.000 0.424 85 E N -0.191 120.028 120.200 0.031 0.000 2.106 85 E HA -0.165 4.188 4.350 0.006 0.000 0.192 85 E C 1.926 178.575 176.600 0.081 0.000 0.984 85 E CA 0.713 57.139 56.400 0.043 0.000 0.806 85 E CB -0.101 29.622 29.700 0.039 0.000 0.750 85 E HN 0.491 nan 8.360 nan 0.000 0.458 86 A N 1.620 124.504 122.820 0.106 0.000 1.933 86 A HA -0.136 4.188 4.320 0.006 0.000 0.218 86 A C 2.394 180.109 177.584 0.219 0.000 1.175 86 A CA 1.692 53.861 52.037 0.219 0.000 0.628 86 A CB -0.516 18.493 19.000 0.015 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 A N -0.254 122.632 122.820 0.110 0.000 1.898 87 A HA -0.002 4.322 4.320 0.006 0.000 0.216 87 A C 2.141 179.770 177.584 0.075 0.000 1.181 87 A CA 1.417 53.509 52.037 0.093 0.000 0.620 87 A CB -0.553 18.477 19.000 0.051 0.000 0.819 87 A HN 0.476 nan 8.150 nan 0.000 0.442 88 L N -0.580 120.673 121.223 0.049 0.000 2.093 88 L HA -0.136 4.207 4.340 0.006 0.000 0.208 88 L C 2.480 179.348 176.870 -0.004 0.000 1.085 88 L CA 0.853 55.704 54.840 0.018 0.000 0.755 88 L CB -0.609 41.453 42.059 0.006 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.182 119.727 119.914 -0.008 0.000 2.343 89 V HA -0.290 3.834 4.120 0.006 0.000 0.247 89 V C 2.134 178.146 176.094 -0.138 0.000 1.051 89 V CA 1.879 64.088 62.300 -0.152 0.000 1.036 89 V CB -0.471 31.214 31.823 -0.230 0.000 0.654 89 V HN 0.424 nan 8.190 nan 0.000 0.451 90 D N -0.679 119.760 120.400 0.064 0.000 2.117 90 D HA -0.191 4.453 4.640 0.006 0.000 0.197 90 D C 2.051 178.396 176.300 0.076 0.000 0.987 90 D CA 1.466 55.550 54.000 0.139 0.000 0.829 90 D CB -0.226 40.703 40.800 0.216 0.000 0.961 90 D HN 0.395 nan 8.370 nan 0.000 0.460 91 M N 0.265 119.895 119.600 0.049 0.000 2.117 91 M HA -0.168 4.315 4.480 0.006 0.000 0.262 91 M C 1.885 178.209 176.300 0.040 0.000 1.065 91 M CA 1.180 56.501 55.300 0.035 0.000 1.114 91 M CB 0.132 32.740 32.600 0.014 0.000 1.361 91 M HN -0.150 nan 8.290 nan 0.000 0.408 92 V N 0.799 120.728 119.914 0.025 0.000 2.307 92 V HA -0.289 3.834 4.120 0.006 0.000 0.245 92 V C 2.245 178.389 176.094 0.084 0.000 1.045 92 V CA 2.187 64.534 62.300 0.079 0.000 1.024 92 V CB -1.168 30.657 31.823 0.003 0.000 0.651 92 V HN 0.621 nan 8.190 nan 0.000 0.449 93 N N 0.084 118.784 118.700 0.000 0.000 2.166 93 N HA -0.209 4.534 4.740 0.006 0.000 0.186 93 N C 1.485 177.053 175.510 0.097 0.000 1.019 93 N CA 1.719 54.795 53.050 0.044 0.000 0.856 93 N CB -0.062 38.501 38.487 0.127 0.000 0.993 93 N HN 0.458 nan 8.380 nan 0.000 0.426 94 D N -0.228 120.231 120.400 0.098 0.000 2.178 94 D HA -0.061 4.583 4.640 0.006 0.000 0.202 94 D C 1.784 178.146 176.300 0.104 0.000 0.974 94 D CA 0.850 54.905 54.000 0.092 0.000 0.841 94 D CB -0.649 40.196 40.800 0.076 0.000 0.953 94 D HN 0.395 nan 8.370 nan 0.000 0.478 95 G N 0.552 109.433 108.800 0.135 0.000 2.402 95 G HA2 -0.177 3.786 3.960 0.006 0.000 0.216 95 G HA3 -0.177 3.786 3.960 0.006 0.000 0.216 95 G C 1.848 176.935 174.900 0.311 0.000 1.162 95 G CA 0.513 45.728 45.100 0.192 0.000 0.777 95 G HN 0.222 nan 8.290 nan 0.000 0.539 96 V N 0.943 121.005 119.914 0.247 0.000 2.343 96 V HA -0.156 3.967 4.120 0.006 0.000 0.247 96 V C 2.677 178.829 176.094 0.097 0.000 1.051 96 V CA 2.315 64.662 62.300 0.079 0.000 1.036 96 V CB -0.239 31.541 31.823 -0.070 0.000 0.654 96 V HN 0.514 nan 8.190 nan 0.000 0.451 97 E N 0.638 120.898 120.200 0.100 0.000 2.077 97 E HA -0.241 4.113 4.350 0.006 0.000 0.193 97 E C 1.741 178.411 176.600 0.116 0.000 0.989 97 E CA 1.787 58.245 56.400 0.097 0.000 0.800 97 E CB -0.362 29.387 29.700 0.082 0.000 0.746 97 E HN 0.583 nan 8.360 nan 0.000 0.452 98 D N -0.315 120.156 120.400 0.118 0.000 2.097 98 D HA -0.149 4.495 4.640 0.006 0.000 0.195 98 D C 1.824 178.214 176.300 0.150 0.000 0.989 98 D CA 1.027 55.096 54.000 0.115 0.000 0.827 98 D CB -0.344 40.510 40.800 0.090 0.000 0.966 98 D HN 0.230 nan 8.370 nan 0.000 0.456 99 L N 0.775 122.101 121.223 0.170 0.000 2.093 99 L HA -0.024 4.319 4.340 0.006 0.000 0.208 99 L C 2.173 179.226 176.870 0.305 0.000 1.085 99 L CA 1.430 56.397 54.840 0.212 0.000 0.755 99 L CB -0.367 41.792 42.059 0.168 0.000 0.904 99 L HN -0.123 nan 8.230 nan 0.000 0.435 100 R N -1.456 119.188 120.500 0.241 0.000 2.096 100 R HA -0.177 4.167 4.340 0.006 0.000 0.235 100 R C 2.301 178.786 176.300 0.310 0.000 1.127 100 R CA 1.819 58.079 56.100 0.268 0.000 0.968 100 R CB -0.581 29.817 30.300 0.163 0.000 0.861 100 R HN 0.495 nan 8.270 nan 0.000 0.440 101 C N 0.725 120.165 119.300 0.233 0.000 2.429 101 C HA -0.020 4.443 4.460 0.006 0.000 0.277 101 C C 2.371 177.503 174.990 0.236 0.000 1.262 101 C CA 0.803 59.942 59.018 0.202 0.000 1.733 101 C CB -0.554 27.271 27.740 0.142 0.000 2.010 101 C HN 0.511 nan 8.230 nan 0.000 0.483 102 K N -0.468 120.103 120.400 0.286 0.000 2.097 102 K HA -0.168 4.155 4.320 0.006 0.000 0.205 102 K C 1.933 178.781 176.600 0.414 0.000 1.050 102 K CA 1.535 58.032 56.287 0.350 0.000 0.938 102 K CB -0.387 32.345 32.500 0.387 0.000 0.718 102 K HN 0.646 nan 8.250 nan 0.000 0.442 103 Y N 1.831 122.324 120.300 0.321 0.000 2.145 103 Y HA -0.197 4.357 4.550 0.007 0.000 0.286 103 Y C 1.839 177.765 175.900 0.044 0.000 1.145 103 Y CA 1.379 59.545 58.100 0.111 0.000 1.148 103 Y CB -0.155 38.412 38.460 0.179 0.000 0.981 103 Y HN -0.079 nan 8.280 nan 0.000 0.507 104 I N -0.729 119.982 120.570 0.236 0.000 2.226 104 I HA -0.329 3.844 4.170 0.006 0.000 0.245 104 I C 2.800 179.017 176.117 0.167 0.000 1.100 104 I CA 1.658 63.094 61.300 0.227 0.000 1.374 104 I CB -0.703 37.472 38.000 0.292 0.000 1.057 104 I HN 0.265 nan 8.210 nan 0.000 0.413 105 S N 1.077 116.852 115.700 0.126 0.000 2.356 105 S HA -0.206 4.267 4.470 0.006 0.000 0.223 105 S C 2.037 176.656 174.600 0.031 0.000 1.032 105 S CA 1.529 59.788 58.200 0.099 0.000 1.005 105 S CB -0.371 62.894 63.200 0.109 0.000 0.867 105 S HN 0.353 nan 8.310 nan 0.000 0.449 106 L N 1.751 122.933 121.223 -0.068 0.000 1.970 106 L HA -0.037 4.306 4.340 0.006 0.000 0.212 106 L C 2.158 178.934 176.870 -0.157 0.000 1.071 106 L CA 1.849 56.582 54.840 -0.177 0.000 0.751 106 L CB -0.706 41.060 42.059 -0.488 0.000 0.889 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 I N -0.836 119.542 120.570 -0.320 0.000 2.163 107 I HA -0.326 3.847 4.170 0.006 0.000 0.243 107 I C 2.411 178.299 176.117 -0.381 0.000 1.085 107 I CA 1.885 62.937 61.300 -0.412 0.000 1.347 107 I CB -1.306 36.229 38.000 -0.774 0.000 1.044 107 I HN 0.344 nan 8.210 nan 0.000 0.408 108 Y N 0.277 120.509 120.300 -0.113 0.000 2.510 108 Y HA -0.041 4.513 4.550 0.007 0.000 0.273 108 Y C 2.335 178.210 175.900 -0.041 0.000 1.119 108 Y CA 1.110 59.165 58.100 -0.076 0.000 1.286 108 Y CB -0.079 38.344 38.460 -0.062 0.000 1.061 108 Y HN 0.300 nan 8.280 nan 0.000 0.542 109 T N -4.732 109.882 114.554 0.101 0.000 2.969 109 T HA 0.161 4.514 4.350 0.006 0.000 0.258 109 T C 0.596 175.322 174.700 0.044 0.000 0.962 109 T CA -0.046 62.096 62.100 0.070 0.000 0.903 109 T CB -0.129 68.781 68.868 0.070 0.000 1.177 109 T HN 0.241 nan 8.240 nan 0.000 0.511 110 N N -0.546 118.174 118.700 0.033 0.000 2.498 110 N HA 0.136 4.879 4.740 0.006 0.000 0.272 110 N C -0.139 175.371 175.510 0.000 0.000 1.534 110 N CA -0.167 52.895 53.050 0.020 0.000 0.873 110 N CB 0.502 38.998 38.487 0.016 0.000 1.415 110 N HN 0.193 nan 8.380 nan 0.000 0.496 111 Y N 1.719 121.955 120.300 -0.107 0.000 2.070 111 Y HA -0.232 4.321 4.550 0.004 0.000 0.280 111 Y C 1.864 177.712 175.900 -0.087 0.000 1.148 111 Y CA 2.204 60.221 58.100 -0.139 0.000 1.125 111 Y CB 0.192 38.546 38.460 -0.176 0.000 0.975 111 Y HN 0.205 nan 8.280 nan 0.000 0.492 112 E N 0.200 120.445 120.200 0.075 0.000 2.049 112 E HA -0.224 4.129 4.350 0.006 0.000 0.198 112 E C 2.259 178.820 176.600 -0.065 0.000 1.007 112 E CA 1.828 58.235 56.400 0.012 0.000 0.809 112 E CB -0.689 29.046 29.700 0.058 0.000 0.749 112 E HN 0.542 nan 8.360 nan 0.000 0.450 113 A N -0.160 122.637 122.820 -0.039 0.000 2.072 113 A HA 0.169 4.492 4.320 0.006 0.000 0.216 113 A C 2.210 179.766 177.584 -0.046 0.000 1.156 113 A CA 1.185 53.202 52.037 -0.034 0.000 0.701 113 A CB -0.363 18.631 19.000 -0.009 0.000 0.816 113 A HN 0.309 nan 8.150 nan 0.000 0.458 114 G N -0.726 108.032 108.800 -0.070 0.000 2.796 114 G HA2 -0.011 3.952 3.960 0.006 0.000 0.210 114 G HA3 -0.011 3.952 3.960 0.006 0.000 0.210 114 G C 1.409 176.268 174.900 -0.068 0.000 1.146 114 G CA 0.659 45.732 45.100 -0.045 0.000 0.779 114 G HN 0.488 nan 8.290 nan 0.000 0.535 115 K N 1.500 121.769 120.400 -0.217 0.000 2.063 115 K HA -0.177 4.147 4.320 0.006 0.000 0.208 115 K C 2.311 178.878 176.600 -0.056 0.000 1.048 115 K CA 1.838 57.976 56.287 -0.249 0.000 0.928 115 K CB -0.145 32.038 32.500 -0.528 0.000 0.713 115 K HN 0.403 nan 8.250 nan 0.000 0.442 116 D N 0.898 121.266 120.400 -0.053 0.000 2.103 116 D HA -0.250 4.393 4.640 0.006 0.000 0.190 116 D C 1.294 177.614 176.300 0.033 0.000 0.997 116 D CA 1.676 55.672 54.000 -0.007 0.000 0.833 116 D CB -0.753 40.039 40.800 -0.013 0.000 0.961 116 D HN 0.212 nan 8.370 nan 0.000 0.447 117 D N -0.585 119.839 120.400 0.040 0.000 2.144 117 D HA -0.138 4.506 4.640 0.006 0.000 0.200 117 D C 1.991 178.338 176.300 0.079 0.000 0.978 117 D CA 0.598 54.627 54.000 0.049 0.000 0.833 117 D CB -0.668 40.157 40.800 0.042 0.000 0.961 117 D HN 0.325 nan 8.370 nan 0.000 0.470 118 Y N 1.670 121.968 120.300 -0.003 0.000 2.145 118 Y HA -0.233 4.320 4.550 0.005 0.000 0.286 118 Y C 2.241 178.174 175.900 0.056 0.000 1.145 118 Y CA 1.229 59.347 58.100 0.029 0.000 1.148 118 Y CB -0.269 38.202 38.460 0.018 0.000 0.981 118 Y HN -0.215 nan 8.280 nan 0.000 0.507 119 V N 0.452 120.524 119.914 0.263 0.000 2.515 119 V HA -0.278 3.845 4.120 0.006 0.000 0.250 119 V C 2.135 178.278 176.094 0.081 0.000 1.058 119 V CA 2.116 64.532 62.300 0.194 0.000 1.064 119 V CB -0.551 31.364 31.823 0.154 0.000 0.675 119 V HN 0.325 nan 8.190 nan 0.000 0.461 120 K N 0.421 120.851 120.400 0.049 0.000 2.148 120 K HA -0.045 4.278 4.320 0.006 0.000 0.204 120 K C 2.081 178.679 176.600 -0.003 0.000 1.050 120 K CA 1.402 57.703 56.287 0.023 0.000 0.942 120 K CB -0.261 32.250 32.500 0.017 0.000 0.724 120 K HN 0.486 nan 8.250 nan 0.000 0.446 121 A N 0.686 123.479 122.820 -0.046 0.000 2.178 121 A HA 0.004 4.328 4.320 0.006 0.000 0.211 121 A C 1.839 179.354 177.584 -0.117 0.000 1.157 121 A CA 0.199 52.184 52.037 -0.088 0.000 0.780 121 A CB -0.156 18.766 19.000 -0.130 0.000 0.828 121 A HN 0.161 nan 8.150 nan 0.000 0.476 122 L N 0.830 121.986 121.223 -0.111 0.000 2.013 122 L HA -0.072 4.271 4.340 0.006 0.000 0.212 122 L C -0.796 176.078 176.870 0.007 0.000 1.073 122 L CA 2.444 57.237 54.840 -0.078 0.000 0.753 122 L CB -1.201 40.892 42.059 0.056 0.000 0.890 122 L HN 0.149 nan 8.230 nan 0.000 0.432 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.577 178.957 177.300 0.133 0.000 1.153 123 P CA 1.904 65.131 63.100 0.212 0.000 0.858 123 P CB -0.415 31.393 31.700 0.181 0.000 0.789 124 G N -0.682 108.141 108.800 0.038 0.000 2.471 124 G HA2 -0.218 3.745 3.960 0.006 0.000 0.219 124 G HA3 -0.218 3.745 3.960 0.006 0.000 0.219 124 G C 1.516 176.366 174.900 -0.084 0.000 1.125 124 G CA 0.466 45.557 45.100 -0.015 0.000 0.775 124 G HN 0.236 nan 8.290 nan 0.000 0.548 125 Q N -0.346 119.394 119.800 -0.099 0.000 2.331 125 Q HA 0.221 4.564 4.340 0.006 0.000 0.203 125 Q C 2.542 178.463 176.000 -0.131 0.000 0.944 125 Q CA 0.385 56.113 55.803 -0.124 0.000 0.892 125 Q CB 0.108 28.766 28.738 -0.134 0.000 0.983 125 Q HN 0.502 nan 8.270 nan 0.000 0.482 126 L N -0.028 121.096 121.223 -0.165 0.000 2.354 126 L HA 0.042 4.385 4.340 0.006 0.000 0.212 126 L C 2.384 178.954 176.870 -0.499 0.000 1.091 126 L CA 0.325 55.026 54.840 -0.231 0.000 0.828 126 L CB -0.227 41.635 42.059 -0.328 0.000 0.973 126 L HN 0.093 nan 8.230 nan 0.000 0.461 127 K N 1.016 121.097 120.400 -0.532 0.000 2.127 127 K HA -0.198 4.125 4.320 0.006 0.000 0.208 127 K C -0.598 175.783 176.600 -0.365 0.000 1.047 127 K CA 1.646 57.661 56.287 -0.454 0.000 0.927 127 K CB -0.685 31.757 32.500 -0.097 0.000 0.716 127 K HN 0.159 nan 8.250 nan 0.000 0.450 128 P HA -0.141 nan 4.420 nan 0.000 0.218 128 P C 0.662 177.633 177.300 -0.548 0.000 1.148 128 P CA 1.248 64.039 63.100 -0.515 0.000 0.822 128 P CB -0.020 31.264 31.700 -0.694 0.000 0.784 129 F N -0.412 119.388 119.950 -0.250 0.000 2.259 129 F HA -0.058 4.472 4.527 0.005 0.000 0.298 129 F C 2.421 178.057 175.800 -0.274 0.000 1.088 129 F CA 0.955 58.799 58.000 -0.260 0.000 1.358 129 F CB -1.180 37.656 39.000 -0.275 0.000 1.040 129 F HN -0.052 nan 8.300 nan 0.000 0.505 130 E N 0.376 120.475 120.200 -0.168 0.000 2.072 130 E HA -0.148 4.205 4.350 0.006 0.000 0.191 130 E C 2.051 178.600 176.600 -0.085 0.000 0.985 130 E CA 2.040 58.367 56.400 -0.121 0.000 0.801 130 E CB -0.492 29.152 29.700 -0.093 0.000 0.750 130 E HN 0.218 nan 8.360 nan 0.000 0.452 131 T N 0.962 115.450 114.554 -0.111 0.000 2.708 131 T HA -0.128 4.225 4.350 0.006 0.000 0.266 131 T C 1.823 176.469 174.700 -0.090 0.000 1.037 131 T CA 1.421 63.468 62.100 -0.089 0.000 1.146 131 T CB -0.312 68.490 68.868 -0.110 0.000 0.865 131 T HN 0.124 nan 8.240 nan 0.000 0.435 132 L N 0.347 121.502 121.223 -0.113 0.000 2.042 132 L HA -0.085 4.259 4.340 0.006 0.000 0.210 132 L C 2.526 179.344 176.870 -0.086 0.000 1.076 132 L CA 1.180 55.965 54.840 -0.092 0.000 0.749 132 L CB -0.598 41.413 42.059 -0.080 0.000 0.893 132 L HN 0.258 nan 8.230 nan 0.000 0.432 133 L N -0.466 120.690 121.223 -0.111 0.000 2.046 133 L HA -0.216 4.128 4.340 0.006 0.000 0.208 133 L C 2.880 179.707 176.870 -0.071 0.000 1.077 133 L CA 1.641 56.408 54.840 -0.121 0.000 0.747 133 L CB -0.609 41.349 42.059 -0.167 0.000 0.896 133 L HN 0.430 nan 8.230 nan 0.000 0.432 134 S N -0.838 114.829 115.700 -0.055 0.000 2.442 134 S HA -0.244 4.230 4.470 0.006 0.000 0.236 134 S C 1.669 176.250 174.600 -0.032 0.000 1.007 134 S CA 1.045 59.224 58.200 -0.033 0.000 0.965 134 S CB -0.274 62.913 63.200 -0.022 0.000 0.773 134 S HN 0.533 nan 8.310 nan 0.000 0.504 135 Q N 0.903 120.680 119.800 -0.038 0.000 2.319 135 Q HA 0.290 4.634 4.340 0.006 0.000 0.202 135 Q C 0.081 176.066 176.000 -0.026 0.000 0.896 135 Q CA -0.105 55.679 55.803 -0.031 0.000 0.942 135 Q CB 0.144 28.861 28.738 -0.035 0.000 1.083 135 Q HN 0.664 nan 8.270 nan 0.000 0.510 136 N N 0.935 119.618 118.700 -0.029 0.000 2.626 136 N HA 0.017 4.760 4.740 0.006 0.000 0.249 136 N C -0.732 174.767 175.510 -0.018 0.000 1.021 136 N CA -0.028 53.010 53.050 -0.019 0.000 0.886 136 N CB 0.392 38.869 38.487 -0.017 0.000 1.149 136 N HN -0.034 nan 8.380 nan 0.000 0.517 137 Q N 1.645 121.438 119.800 -0.012 0.000 2.457 137 Q HA -0.199 4.145 4.340 0.006 0.000 0.283 137 Q C 0.786 176.773 176.000 -0.022 0.000 1.234 137 Q CA 1.214 57.009 55.803 -0.013 0.000 0.877 137 Q CB -1.990 26.742 28.738 -0.010 0.000 1.250 137 Q HN 1.076 nan 8.270 nan 0.000 0.481 138 G N -1.386 107.401 108.800 -0.021 0.000 2.187 138 G HA2 -0.149 3.815 3.960 0.006 0.000 0.261 138 G HA3 -0.149 3.815 3.960 0.006 0.000 0.261 138 G C 0.885 175.768 174.900 -0.029 0.000 1.000 138 G CA 1.105 46.192 45.100 -0.022 0.000 0.718 138 G HN 1.738 nan 8.290 nan 0.000 0.519 139 G N -1.015 107.761 108.800 -0.040 0.000 2.153 139 G HA2 -0.313 3.650 3.960 0.006 0.000 0.252 139 G HA3 -0.313 3.650 3.960 0.006 0.000 0.252 139 G C 0.869 175.738 174.900 -0.050 0.000 0.994 139 G CA 1.396 46.464 45.100 -0.053 0.000 0.698 139 G HN 0.931 nan 8.290 nan 0.000 0.521 140 K N -0.254 120.110 120.400 -0.060 0.000 2.426 140 K HA 0.137 4.460 4.320 0.006 0.000 0.193 140 K C 2.219 178.721 176.600 -0.164 0.000 1.028 140 K CA 1.249 57.487 56.287 -0.082 0.000 1.047 140 K CB 0.198 32.662 32.500 -0.060 0.000 0.821 140 K HN 0.640 nan 8.250 nan 0.000 0.513 141 T N -1.883 112.552 114.554 -0.198 0.000 2.818 141 T HA 0.285 4.638 4.350 0.006 0.000 0.177 141 T C 0.300 174.564 174.700 -0.726 0.000 0.760 141 T CA -0.328 61.512 62.100 -0.435 0.000 1.490 141 T CB -0.053 68.725 68.868 -0.150 0.000 2.555 141 T HN -0.139 nan 8.240 nan 0.000 0.410 142 F N -0.870 119.113 119.950 0.056 0.000 2.712 142 F HA 0.657 5.187 4.527 0.006 0.000 0.367 142 F C 1.173 176.984 175.800 0.019 0.000 1.132 142 F CA -1.414 56.646 58.000 0.100 0.000 1.066 142 F CB 0.743 39.752 39.000 0.016 0.000 1.416 142 F HN 0.160 nan 8.300 nan 0.000 0.515 143 I N 0.411 121.098 120.570 0.195 0.000 2.394 143 I HA 0.031 4.205 4.170 0.006 0.000 0.251 143 I C -0.032 176.082 176.117 -0.004 0.000 1.136 143 I CA 1.263 62.543 61.300 -0.035 0.000 1.425 143 I CB 0.018 37.964 38.000 -0.090 0.000 1.079 143 I HN 0.084 nan 8.210 nan 0.000 0.425 144 V N 0.821 120.759 119.914 0.039 0.000 2.623 144 V HA 0.714 4.837 4.120 0.006 0.000 0.304 144 V C 0.344 176.472 176.094 0.057 0.000 1.054 144 V CA -0.347 61.964 62.300 0.018 0.000 0.882 144 V CB 0.603 32.410 31.823 -0.027 0.000 1.002 144 V HN 0.573 nan 8.190 nan 0.000 0.424 145 G N 4.579 113.413 108.800 0.057 0.000 2.601 145 G HA2 -0.191 3.773 3.960 0.006 0.000 0.252 145 G HA3 -0.191 3.773 3.960 0.006 0.000 0.252 145 G C -0.022 174.964 174.900 0.143 0.000 1.294 145 G CA 0.406 45.550 45.100 0.072 0.000 0.912 145 G HN 0.678 nan 8.290 nan 0.000 0.574 146 D N 1.124 121.609 120.400 0.141 0.000 2.395 146 D HA 0.209 4.853 4.640 0.006 0.000 0.213 146 D C 1.027 177.501 176.300 0.289 0.000 1.110 146 D CA 0.652 54.787 54.000 0.224 0.000 0.835 146 D CB 0.610 41.486 40.800 0.127 0.000 0.965 146 D HN 0.485 nan 8.370 nan 0.000 0.505 147 Q N 0.263 120.106 119.800 0.072 0.000 2.423 147 Q HA 0.432 4.775 4.340 0.006 0.000 0.278 147 Q C -0.528 174.971 176.000 -0.834 0.000 1.097 147 Q CA -0.883 54.732 55.803 -0.313 0.000 0.809 147 Q CB 3.129 31.769 28.738 -0.164 0.000 1.391 147 Q HN 0.088 nan 8.270 nan 0.000 0.428 148 I N 1.636 121.353 120.570 -1.422 0.000 2.692 148 I HA 0.050 4.224 4.170 0.006 0.000 0.284 148 I C -0.168 175.655 176.117 -0.490 0.000 1.159 148 I CA 0.653 61.230 61.300 -1.204 0.000 1.423 148 I CB 0.535 37.941 38.000 -0.991 0.000 1.380 148 I HN 0.739 nan 8.210 nan 0.000 0.580 149 S N 5.202 120.679 115.700 -0.371 0.000 2.671 149 S HA 0.363 4.837 4.470 0.006 0.000 0.299 149 S C 0.566 175.058 174.600 -0.181 0.000 1.116 149 S CA -0.673 57.378 58.200 -0.247 0.000 0.912 149 S CB 1.167 64.162 63.200 -0.343 0.000 1.130 149 S HN 0.645 nan 8.310 nan 0.000 0.501 150 F N 0.075 119.968 119.950 -0.095 0.000 2.269 150 F HA 0.215 4.746 4.527 0.006 0.000 0.301 150 F C 2.169 177.949 175.800 -0.032 0.000 1.082 150 F CA 0.708 58.702 58.000 -0.009 0.000 1.360 150 F CB -1.060 37.834 39.000 -0.176 0.000 1.041 150 F HN 0.635 nan 8.300 nan 0.000 0.512 151 A N 0.689 123.046 122.820 -0.772 0.000 1.969 151 A HA -0.150 4.174 4.320 0.006 0.000 0.218 151 A C 2.017 179.477 177.584 -0.206 0.000 1.169 151 A CA 1.686 53.441 52.037 -0.470 0.000 0.635 151 A CB -0.924 17.737 19.000 -0.565 0.000 0.810 151 A HN 0.466 nan 8.150 nan 0.000 0.445 152 D N -1.068 119.201 120.400 -0.218 0.000 2.117 152 D HA -0.162 4.482 4.640 0.006 0.000 0.197 152 D C 1.619 177.807 176.300 -0.188 0.000 0.987 152 D CA 1.484 55.399 54.000 -0.141 0.000 0.829 152 D CB -0.260 40.385 40.800 -0.257 0.000 0.961 152 D HN 0.615 nan 8.370 nan 0.000 0.460 153 Y N 1.225 121.493 120.300 -0.054 0.000 2.200 153 Y HA -0.090 4.463 4.550 0.006 0.000 0.290 153 Y C 2.236 178.108 175.900 -0.047 0.000 1.137 153 Y CA 0.792 58.857 58.100 -0.059 0.000 1.163 153 Y CB -0.704 37.706 38.460 -0.082 0.000 0.988 153 Y HN 0.015 nan 8.280 nan 0.000 0.518 154 N N -0.034 118.726 118.700 0.100 0.000 2.106 154 N HA -0.186 4.558 4.740 0.006 0.000 0.188 154 N C 1.880 177.368 175.510 -0.036 0.000 1.029 154 N CA 0.826 53.897 53.050 0.035 0.000 0.848 154 N CB -0.169 38.342 38.487 0.040 0.000 1.007 154 N HN 0.195 nan 8.380 nan 0.000 0.423 155 L N 1.282 122.451 121.223 -0.091 0.000 2.046 155 L HA -0.087 4.257 4.340 0.006 0.000 0.208 155 L C 2.096 178.922 176.870 -0.074 0.000 1.077 155 L CA 1.243 55.967 54.840 -0.193 0.000 0.747 155 L CB -0.933 40.986 42.059 -0.234 0.000 0.896 155 L HN 0.247 nan 8.230 nan 0.000 0.432 156 L N -0.077 121.151 121.223 0.010 0.000 2.012 156 L HA -0.252 4.091 4.340 0.006 0.000 0.210 156 L C 2.175 179.058 176.870 0.022 0.000 1.073 156 L CA 2.405 57.251 54.840 0.009 0.000 0.748 156 L CB -1.096 40.929 42.059 -0.057 0.000 0.891 156 L HN 0.530 nan 8.230 nan 0.000 0.431 157 D N -1.122 119.300 120.400 0.037 0.000 2.117 157 D HA -0.248 4.395 4.640 0.006 0.000 0.197 157 D C 2.188 178.499 176.300 0.019 0.000 0.987 157 D CA 1.460 55.495 54.000 0.058 0.000 0.829 157 D CB -0.183 40.661 40.800 0.073 0.000 0.961 157 D HN 0.321 nan 8.370 nan 0.000 0.460 158 L N 0.115 121.328 121.223 -0.017 0.000 2.043 158 L HA -0.133 4.210 4.340 0.006 0.000 0.212 158 L C 2.127 179.049 176.870 0.087 0.000 1.075 158 L CA 1.563 56.400 54.840 -0.005 0.000 0.752 158 L CB -0.404 41.590 42.059 -0.109 0.000 0.891 158 L HN 0.206 nan 8.230 nan 0.000 0.432 159 L N -1.570 119.664 121.223 0.019 0.000 2.056 159 L HA -0.204 4.140 4.340 0.006 0.000 0.207 159 L C 2.475 179.406 176.870 0.102 0.000 1.078 159 L CA 1.054 55.930 54.840 0.061 0.000 0.749 159 L CB -0.581 41.503 42.059 0.042 0.000 0.901 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 L N 0.292 121.561 121.223 0.076 0.000 2.017 160 L HA -0.217 4.127 4.340 0.006 0.000 0.208 160 L C 2.593 179.502 176.870 0.066 0.000 1.073 160 L CA 1.509 56.400 54.840 0.084 0.000 0.745 160 L CB -0.563 41.559 42.059 0.105 0.000 0.894 160 L HN 0.341 nan 8.230 nan 0.000 0.432 161 I N -3.323 117.249 120.570 0.003 0.000 2.493 161 I HA -0.230 3.943 4.170 0.006 0.000 0.254 161 I C 2.137 178.175 176.117 -0.132 0.000 1.160 161 I CA 1.476 62.712 61.300 -0.107 0.000 1.445 161 I CB -0.668 37.130 38.000 -0.336 0.000 1.086 161 I HN 0.202 nan 8.210 nan 0.000 0.433 162 H N 1.223 120.283 119.070 -0.016 0.000 2.470 162 H HA 0.042 4.601 4.556 0.005 0.000 0.289 162 H C 2.020 177.417 175.328 0.116 0.000 1.033 162 H CA 1.258 57.360 56.048 0.090 0.000 1.331 162 H CB 0.089 29.911 29.762 0.100 0.000 1.414 162 H HN 0.448 nan 8.280 nan 0.000 0.545 163 E N -0.116 120.189 120.200 0.174 0.000 2.204 163 E HA -0.107 4.246 4.350 0.006 0.000 0.194 163 E C 1.895 178.562 176.600 0.111 0.000 0.989 163 E CA 0.895 57.379 56.400 0.139 0.000 0.824 163 E CB 0.222 29.989 29.700 0.113 0.000 0.756 163 E HN 0.254 nan 8.360 nan 0.000 0.477 164 V N 1.067 121.037 119.914 0.093 0.000 2.407 164 V HA -0.197 3.927 4.120 0.006 0.000 0.245 164 V C 2.196 178.349 176.094 0.097 0.000 1.041 164 V CA 1.045 63.393 62.300 0.079 0.000 1.040 164 V CB -0.227 31.632 31.823 0.060 0.000 0.671 164 V HN 0.214 nan 8.190 nan 0.000 0.455 165 L N 0.596 121.890 121.223 0.118 0.000 2.056 165 L HA 0.148 4.491 4.340 0.006 0.000 0.207 165 L C 1.251 178.209 176.870 0.146 0.000 1.078 165 L CA 2.131 57.059 54.840 0.146 0.000 0.749 165 L CB -0.339 41.820 42.059 0.167 0.000 0.901 165 L HN 0.238 nan 8.230 nan 0.000 0.433 166 A N -0.404 122.516 122.820 0.168 0.000 2.893 166 A HA 0.602 4.925 4.320 0.006 0.000 0.333 166 A C -2.549 175.115 177.584 0.134 0.000 1.152 166 A CA -1.228 50.902 52.037 0.155 0.000 0.782 166 A CB -0.207 18.912 19.000 0.199 0.000 1.108 166 A HN 0.082 nan 8.150 nan 0.000 0.469 167 P HA 0.241 nan 4.420 nan 0.000 0.264 167 P C 1.208 178.558 177.300 0.083 0.000 1.183 167 P CA 2.227 65.379 63.100 0.087 0.000 0.763 167 P CB 0.719 32.459 31.700 0.067 0.000 0.807 168 G N 2.320 111.170 108.800 0.083 0.000 2.176 168 G HA2 -0.358 3.605 3.960 0.006 0.000 0.253 168 G HA3 -0.358 3.605 3.960 0.006 0.000 0.253 168 G C 1.095 176.049 174.900 0.089 0.000 0.979 168 G CA 0.171 45.314 45.100 0.071 0.000 0.641 168 G HN 0.714 nan 8.290 nan 0.000 0.530 169 C N -0.520 118.858 119.300 0.131 0.000 2.422 169 C HA 0.430 4.894 4.460 0.006 0.000 0.286 169 C C 2.305 177.443 174.990 0.247 0.000 1.412 169 C CA 1.089 60.214 59.018 0.178 0.000 1.786 169 C CB -1.086 26.782 27.740 0.212 0.000 1.835 169 C HN 0.462 nan 8.230 nan 0.000 0.533 170 L N 0.546 121.896 121.223 0.211 0.000 2.640 170 L HA 0.162 4.506 4.340 0.006 0.000 0.230 170 L C 1.638 178.602 176.870 0.156 0.000 1.123 170 L CA 0.226 55.235 54.840 0.282 0.000 0.900 170 L CB -0.484 41.702 42.059 0.212 0.000 1.146 170 L HN 0.158 nan 8.230 nan 0.000 0.484 171 D N 1.552 121.985 120.400 0.055 0.000 2.178 171 D HA -0.149 4.494 4.640 0.006 0.000 0.201 171 D C 2.092 178.326 176.300 -0.110 0.000 0.980 171 D CA 1.362 55.354 54.000 -0.012 0.000 0.842 171 D CB 0.241 41.032 40.800 -0.016 0.000 0.948 171 D HN 0.306 nan 8.370 nan 0.000 0.472 172 A N -0.428 122.217 122.820 -0.291 0.000 2.208 172 A HA 0.064 4.388 4.320 0.006 0.000 0.209 172 A C 0.142 177.322 177.584 -0.673 0.000 1.161 172 A CA 0.048 51.759 52.037 -0.543 0.000 0.782 172 A CB -0.196 18.332 19.000 -0.787 0.000 0.816 172 A HN 0.045 nan 8.150 nan 0.000 0.477 173 F N 0.229 120.186 119.950 0.013 0.000 2.359 173 F HA 0.334 4.864 4.527 0.006 0.000 0.370 173 F C -1.586 174.221 175.800 0.012 0.000 1.077 173 F CA -2.647 55.359 58.000 0.009 0.000 1.136 173 F CB 1.299 40.309 39.000 0.015 0.000 1.387 173 F HN 0.008 nan 8.300 nan 0.000 0.468 174 P HA -0.175 nan 4.420 nan 0.000 0.215 174 P C 1.598 178.950 177.300 0.087 0.000 1.153 174 P CA 1.518 64.665 63.100 0.078 0.000 0.853 174 P CB 0.600 32.324 31.700 0.040 0.000 0.788 175 L N -1.154 120.122 121.223 0.088 0.000 2.056 175 L HA -0.115 4.229 4.340 0.006 0.000 0.207 175 L C 2.935 179.849 176.870 0.073 0.000 1.078 175 L CA 1.182 56.054 54.840 0.055 0.000 0.749 175 L CB -1.044 41.024 42.059 0.014 0.000 0.901 175 L HN -0.104 nan 8.230 nan 0.000 0.433 176 L N -0.845 120.431 121.223 0.089 0.000 2.046 176 L HA -0.190 4.154 4.340 0.006 0.000 0.208 176 L C 2.780 179.756 176.870 0.177 0.000 1.077 176 L CA 1.025 55.926 54.840 0.102 0.000 0.747 176 L CB -0.448 41.656 42.059 0.075 0.000 0.896 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 S N -0.060 115.732 115.700 0.154 0.000 2.359 177 S HA -0.214 4.260 4.470 0.006 0.000 0.224 177 S C 2.140 176.799 174.600 0.097 0.000 1.035 177 S CA 1.420 59.692 58.200 0.121 0.000 1.018 177 S CB -0.318 62.941 63.200 0.098 0.000 0.876 177 S HN 0.519 nan 8.310 nan 0.000 0.448 178 A N 0.117 122.991 122.820 0.090 0.000 1.969 178 A HA -0.065 4.258 4.320 0.006 0.000 0.218 178 A C 1.928 179.556 177.584 0.074 0.000 1.169 178 A CA 1.366 53.439 52.037 0.060 0.000 0.635 178 A CB -0.820 18.205 19.000 0.042 0.000 0.810 178 A HN 0.617 nan 8.150 nan 0.000 0.445 179 Y N 0.551 120.828 120.300 -0.039 0.000 2.145 179 Y HA -0.173 4.380 4.550 0.005 0.000 0.286 179 Y C 2.249 178.118 175.900 -0.052 0.000 1.145 179 Y CA 1.990 60.050 58.100 -0.067 0.000 1.148 179 Y CB -0.364 38.059 38.460 -0.062 0.000 0.981 179 Y HN 0.055 nan 8.280 nan 0.000 0.507 180 V N 0.328 120.262 119.914 0.033 0.000 2.295 180 V HA -0.280 3.843 4.120 0.006 0.000 0.246 180 V C 2.622 178.662 176.094 -0.090 0.000 1.049 180 V CA 2.041 64.299 62.300 -0.070 0.000 1.024 180 V CB -1.564 30.284 31.823 0.041 0.000 0.648 180 V HN 0.646 nan 8.190 nan 0.000 0.447 181 G N -0.728 108.050 108.800 -0.036 0.000 2.418 181 G HA2 -0.291 3.672 3.960 0.006 0.000 0.217 181 G HA3 -0.291 3.672 3.960 0.006 0.000 0.217 181 G C 1.730 176.591 174.900 -0.065 0.000 1.158 181 G CA 0.959 46.038 45.100 -0.035 0.000 0.771 181 G HN 0.426 nan 8.290 nan 0.000 0.545 182 R N -0.252 120.192 120.500 -0.093 0.000 2.062 182 R HA 0.115 4.458 4.340 0.006 0.000 0.231 182 R C 2.616 178.831 176.300 -0.142 0.000 1.136 182 R CA 0.966 56.997 56.100 -0.114 0.000 0.948 182 R CB -0.359 29.858 30.300 -0.137 0.000 0.845 182 R HN 0.356 nan 8.270 nan 0.000 0.430 183 L N 0.022 121.100 121.223 -0.242 0.000 2.046 183 L HA -0.145 4.198 4.340 0.006 0.000 0.208 183 L C 2.321 179.120 176.870 -0.118 0.000 1.077 183 L CA 1.311 56.015 54.840 -0.226 0.000 0.747 183 L CB -0.326 41.476 42.059 -0.428 0.000 0.896 183 L HN 0.238 nan 8.230 nan 0.000 0.432 184 S N -0.137 115.497 115.700 -0.110 0.000 2.442 184 S HA -0.081 4.393 4.470 0.006 0.000 0.236 184 S C 1.914 176.495 174.600 -0.031 0.000 1.007 184 S CA 1.006 59.171 58.200 -0.059 0.000 0.965 184 S CB -0.104 63.065 63.200 -0.052 0.000 0.773 184 S HN 0.490 nan 8.310 nan 0.000 0.504 185 A N 1.108 123.908 122.820 -0.034 0.000 2.178 185 A HA 0.184 4.507 4.320 0.006 0.000 0.211 185 A C 0.876 178.460 177.584 0.000 0.000 1.157 185 A CA -0.165 51.863 52.037 -0.015 0.000 0.780 185 A CB -0.060 18.928 19.000 -0.020 0.000 0.828 185 A HN 0.336 nan 8.150 nan 0.000 0.476 186 R N 0.677 121.180 120.500 0.005 0.000 2.480 186 R HA 0.104 4.448 4.340 0.006 0.000 0.303 186 R C -1.748 174.575 176.300 0.038 0.000 0.985 186 R CA -1.052 55.066 56.100 0.030 0.000 1.051 186 R CB 0.013 30.343 30.300 0.049 0.000 0.935 186 R HN 0.160 nan 8.270 nan 0.000 0.410 187 P HA -0.327 nan 4.420 nan 0.000 0.219 187 P C 0.494 177.827 177.300 0.055 0.000 1.159 187 P CA 1.716 64.840 63.100 0.040 0.000 0.944 187 P CB 0.179 31.901 31.700 0.038 0.000 0.792 188 K N -1.534 118.904 120.400 0.063 0.000 2.097 188 K HA -0.128 4.196 4.320 0.006 0.000 0.206 188 K C 2.034 178.700 176.600 0.111 0.000 1.049 188 K CA 1.029 57.365 56.287 0.081 0.000 0.933 188 K CB -0.826 31.715 32.500 0.069 0.000 0.717 188 K HN 0.051 nan 8.250 nan 0.000 0.442 189 L N 2.005 123.287 121.223 0.098 0.000 2.056 189 L HA -0.124 4.220 4.340 0.006 0.000 0.207 189 L C 2.204 179.138 176.870 0.107 0.000 1.078 189 L CA 1.758 56.671 54.840 0.122 0.000 0.749 189 L CB -0.415 41.706 42.059 0.104 0.000 0.901 189 L HN 0.017 nan 8.230 nan 0.000 0.433 190 K N -0.631 119.805 120.400 0.060 0.000 2.032 190 K HA -0.190 4.133 4.320 0.006 0.000 0.209 190 K C 1.973 178.592 176.600 0.032 0.000 1.048 190 K CA 1.483 57.785 56.287 0.026 0.000 0.927 190 K CB -0.220 32.292 32.500 0.020 0.000 0.712 190 K HN 0.421 nan 8.250 nan 0.000 0.441 191 A N 0.760 123.620 122.820 0.066 0.000 1.902 191 A HA -0.172 4.151 4.320 0.006 0.000 0.217 191 A C 2.003 179.640 177.584 0.089 0.000 1.181 191 A CA 1.420 53.499 52.037 0.069 0.000 0.623 191 A CB -0.826 18.224 19.000 0.083 0.000 0.818 191 A HN 0.529 nan 8.150 nan 0.000 0.443 192 F N 0.677 120.626 119.950 -0.003 0.000 2.102 192 F HA -0.121 4.409 4.527 0.005 0.000 0.298 192 F C 1.860 177.617 175.800 -0.070 0.000 1.105 192 F CA 1.713 59.717 58.000 0.006 0.000 1.239 192 F CB -0.365 38.653 39.000 0.031 0.000 0.991 192 F HN 0.127 nan 8.300 nan 0.000 0.474 193 L N -0.181 120.882 121.223 -0.266 0.000 2.265 193 L HA -0.153 4.190 4.340 0.006 0.000 0.215 193 L C 2.451 179.169 176.870 -0.254 0.000 1.117 193 L CA 1.018 55.514 54.840 -0.573 0.000 0.782 193 L CB -0.948 40.880 42.059 -0.384 0.000 0.914 193 L HN 0.290 nan 8.230 nan 0.000 0.441 194 A N -0.761 121.985 122.820 -0.124 0.000 2.195 194 A HA 0.065 4.388 4.320 0.006 0.000 0.210 194 A C 1.315 178.879 177.584 -0.033 0.000 1.165 194 A CA 0.326 52.338 52.037 -0.041 0.000 0.806 194 A CB -0.142 18.847 19.000 -0.017 0.000 0.847 194 A HN 0.391 nan 8.150 nan 0.000 0.482 195 S N 0.152 115.806 115.700 -0.078 0.000 2.592 195 S HA 0.311 4.785 4.470 0.006 0.000 0.271 195 S C -1.358 173.216 174.600 -0.044 0.000 1.326 195 S CA -0.768 57.399 58.200 -0.055 0.000 1.024 195 S CB 0.961 64.127 63.200 -0.057 0.000 0.921 195 S HN 0.171 nan 8.310 nan 0.000 0.527 196 P HA -0.125 nan 4.420 nan 0.000 0.222 196 P C 1.174 178.463 177.300 -0.018 0.000 1.147 196 P CA 1.059 64.150 63.100 -0.015 0.000 0.790 196 P CB 0.052 31.747 31.700 -0.009 0.000 0.780 197 E N -1.094 119.095 120.200 -0.018 0.000 2.160 197 E HA -0.227 4.126 4.350 0.006 0.000 0.195 197 E C 1.830 178.434 176.600 0.008 0.000 0.991 197 E CA 0.992 57.402 56.400 0.018 0.000 0.810 197 E CB -0.318 29.421 29.700 0.066 0.000 0.742 197 E HN 0.243 nan 8.360 nan 0.000 0.466 198 Y N -0.487 119.648 120.300 -0.275 0.000 2.284 198 Y HA -0.008 4.546 4.550 0.006 0.000 0.293 198 Y C 2.014 177.829 175.900 -0.141 0.000 1.140 198 Y CA 0.855 58.775 58.100 -0.301 0.000 1.153 198 Y CB -0.183 37.878 38.460 -0.666 0.000 1.114 198 Y HN -0.149 nan 8.280 nan 0.000 0.521 199 V N 1.539 121.452 119.914 -0.002 0.000 2.392 199 V HA -0.309 3.814 4.120 0.006 0.000 0.249 199 V C 1.209 177.245 176.094 -0.097 0.000 1.059 199 V CA 2.174 64.449 62.300 -0.042 0.000 1.051 199 V CB -0.708 31.136 31.823 0.035 0.000 0.658 199 V HN 0.459 nan 8.190 nan 0.000 0.455 200 N N -0.047 118.611 118.700 -0.071 0.000 2.370 200 N HA 0.194 4.938 4.740 0.006 0.000 0.198 200 N C 0.058 175.529 175.510 -0.064 0.000 1.156 200 N CA 0.280 53.297 53.050 -0.055 0.000 0.839 200 N CB 0.062 38.532 38.487 -0.028 0.000 0.989 200 N HN 0.402 nan 8.380 nan 0.000 0.468 201 L N 1.991 123.150 121.223 -0.106 0.000 2.317 201 L HA 0.444 4.788 4.340 0.006 0.000 0.281 201 L C -2.046 174.755 176.870 -0.115 0.000 1.024 201 L CA -1.779 53.010 54.840 -0.086 0.000 0.810 201 L CB 1.979 43.997 42.059 -0.069 0.000 1.240 201 L HN -0.155 nan 8.230 nan 0.000 0.427 202 P HA 0.185 nan 4.420 nan 0.000 0.274 202 P C 0.792 178.053 177.300 -0.066 0.000 1.237 202 P CA -0.341 62.712 63.100 -0.078 0.000 0.793 202 P CB 1.479 33.139 31.700 -0.066 0.000 0.977 203 I N 0.493 121.027 120.570 -0.061 0.000 2.252 203 I HA -0.199 3.974 4.170 0.006 0.000 0.245 203 I C 0.917 177.065 176.117 0.052 0.000 1.102 203 I CA 1.554 62.847 61.300 -0.012 0.000 1.385 203 I CB -0.428 37.580 38.000 0.013 0.000 1.064 203 I HN 0.440 nan 8.210 nan 0.000 0.414 204 N N -0.788 117.914 118.700 0.003 0.000 2.545 204 N HA 0.383 5.127 4.740 0.006 0.000 0.289 204 N C 0.576 176.077 175.510 -0.016 0.000 1.279 204 N CA -0.214 52.846 53.050 0.017 0.000 0.824 204 N CB 1.132 39.512 38.487 -0.179 0.000 1.395 204 N HN -0.048 nan 8.380 nan 0.000 0.526 205 G N -0.613 108.229 108.800 0.070 0.000 2.985 205 G HA2 -0.105 3.858 3.960 0.006 0.000 0.209 205 G HA3 -0.105 3.858 3.960 0.006 0.000 0.209 205 G C 0.392 175.267 174.900 -0.040 0.000 1.165 205 G CA 0.120 45.222 45.100 0.003 0.000 0.776 205 G HN 0.682 nan 8.290 nan 0.000 0.541 206 N N -0.737 117.888 118.700 -0.125 0.000 2.235 206 N HA 0.204 4.948 4.740 0.006 0.000 0.231 206 N C 1.379 176.764 175.510 -0.208 0.000 1.177 206 N CA 0.113 53.067 53.050 -0.160 0.000 0.874 206 N CB 0.102 38.469 38.487 -0.200 0.000 1.097 206 N HN 0.249 nan 8.380 nan 0.000 0.518 207 G N 0.284 108.966 108.800 -0.195 0.000 2.189 207 G HA2 -0.335 3.629 3.960 0.006 0.000 0.267 207 G HA3 -0.335 3.629 3.960 0.006 0.000 0.267 207 G C -0.248 174.494 174.900 -0.264 0.000 0.975 207 G CA 0.576 45.562 45.100 -0.189 0.000 0.644 207 G HN 0.507 nan 8.290 nan 0.000 0.537 208 K N 0.460 120.629 120.400 -0.386 0.000 2.110 208 K HA 0.639 4.962 4.320 0.006 0.000 0.263 208 K C 0.491 176.828 176.600 -0.438 0.000 0.975 208 K CA -0.145 55.800 56.287 -0.570 0.000 0.895 208 K CB 1.119 33.082 32.500 -0.896 0.000 1.060 208 K HN 0.688 nan 8.250 nan 0.000 0.448 209 Q N 0.000 119.579 119.800 -0.368 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 209 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481