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 2qs9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPSKAVIVPG NGGGDVTTHG WYGWVKKELE KIPGFQCLAK NXPDPITARE DATA SEQUENCE SIWLPFXETE LHCDEKTIII GHSSGAIAAX RYAETHRVYA IVLVSAYTSD DATA SEQUENCE LGDENERASG YFTRPWQWEK IKANCPYIVQ FGSTDDPFLP WKEQQEVADR DATA SEQUENCE LETKLHKFTD CGHFQNTEFH ELITVVKSLL KVPALEHHHH HH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.410 174.600 -0.317 0.000 1.055 3 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 4 P HA 0.265 nan 4.420 nan 0.000 0.276 4 P C 0.681 177.946 177.300 -0.058 0.000 1.243 4 P CA -0.049 62.798 63.100 -0.422 0.000 0.768 4 P CB 1.458 32.788 31.700 -0.616 0.000 0.856 5 S N 2.614 118.301 115.700 -0.021 0.000 2.502 5 S HA 0.113 4.538 4.470 -0.074 0.000 0.215 5 S C 0.571 175.074 174.600 -0.163 0.000 1.009 5 S CA 0.044 58.235 58.200 -0.014 0.000 0.908 5 S CB -0.290 62.878 63.200 -0.055 0.000 0.801 5 S HN 0.643 nan 8.310 nan 0.000 0.505 6 K N -0.630 119.641 120.400 -0.216 0.000 2.615 6 K HA 0.766 5.041 4.320 -0.074 0.000 0.291 6 K C -1.709 174.717 176.600 -0.289 0.000 1.017 6 K CA -0.956 54.965 56.287 -0.611 0.000 0.882 6 K CB 1.017 33.285 32.500 -0.387 0.000 1.522 6 K HN 0.091 nan 8.250 nan 0.000 0.412 7 A N 0.919 123.532 122.820 -0.345 0.000 2.355 7 A HA 0.747 5.022 4.320 -0.074 0.000 0.324 7 A C -1.245 176.301 177.584 -0.062 0.000 1.117 7 A CA -0.819 51.211 52.037 -0.012 0.000 0.785 7 A CB 1.845 20.947 19.000 0.170 0.000 1.254 7 A HN 0.354 nan 8.150 nan 0.000 0.453 8 V N 2.827 122.732 119.914 -0.014 0.000 2.577 8 V HA 0.371 4.447 4.120 -0.074 0.000 0.303 8 V C -0.623 175.459 176.094 -0.021 0.000 1.042 8 V CA -0.198 62.074 62.300 -0.047 0.000 0.872 8 V CB 1.652 33.424 31.823 -0.085 0.000 0.998 8 V HN 0.764 nan 8.190 nan 0.000 0.423 9 I N 5.004 125.552 120.570 -0.036 0.000 2.315 9 I HA 0.431 4.556 4.170 -0.074 0.000 0.291 9 I C -0.554 175.464 176.117 -0.165 0.000 1.006 9 I CA -0.631 60.643 61.300 -0.043 0.000 1.265 9 I CB 1.736 39.722 38.000 -0.023 0.000 1.387 9 I HN 0.261 nan 8.210 nan 0.000 0.475 10 V N 8.824 128.653 119.914 -0.143 0.000 2.334 10 V HA 0.342 4.418 4.120 -0.074 0.000 0.281 10 V C -1.911 174.058 176.094 -0.208 0.000 1.016 10 V CA -1.538 60.630 62.300 -0.221 0.000 0.832 10 V CB 1.287 33.039 31.823 -0.118 0.000 0.999 10 V HN 0.596 nan 8.190 nan 0.000 0.439 11 P HA 0.269 nan 4.420 nan 0.000 0.279 11 P C 0.258 177.600 177.300 0.071 0.000 1.282 11 P CA 0.001 62.854 63.100 -0.410 0.000 0.788 11 P CB 1.191 32.427 31.700 -0.773 0.000 1.139 12 G N 0.399 109.287 108.800 0.146 0.000 2.580 12 G HA2 0.254 4.170 3.960 -0.074 0.000 0.278 12 G HA3 0.254 4.170 3.960 -0.074 0.000 0.278 12 G C -0.016 175.029 174.900 0.242 0.000 1.212 12 G CA -0.626 44.556 45.100 0.137 0.000 0.939 12 G HN 0.726 nan 8.290 nan 0.000 0.513 13 N N -1.103 117.710 118.700 0.188 0.000 2.399 13 N HA 0.530 5.225 4.740 -0.074 0.000 0.250 13 N C 0.190 175.761 175.510 0.102 0.000 1.272 13 N CA 0.402 53.556 53.050 0.173 0.000 0.928 13 N CB 1.002 39.519 38.487 0.050 0.000 1.158 13 N HN 1.318 nan 8.380 nan 0.000 0.463 14 G N -2.663 106.187 108.800 0.084 0.000 2.348 14 G HA2 0.348 4.263 3.960 -0.074 0.000 0.606 14 G HA3 0.348 4.263 3.960 -0.074 0.000 0.606 14 G C 0.321 175.214 174.900 -0.012 0.000 1.466 14 G CA -0.356 44.754 45.100 0.017 0.000 0.950 14 G HN 0.856 nan 8.290 nan 0.000 0.657 15 G N -0.254 108.534 108.800 -0.020 0.000 2.744 15 G HA2 0.473 4.388 3.960 -0.074 0.000 0.211 15 G HA3 0.473 4.388 3.960 -0.074 0.000 0.211 15 G C 1.198 176.069 174.900 -0.049 0.000 1.143 15 G CA 1.201 46.290 45.100 -0.019 0.000 0.788 15 G HN 1.645 nan 8.290 nan 0.000 0.534 16 G N 0.374 109.087 108.800 -0.144 0.000 2.305 16 G HA2 0.235 4.150 3.960 -0.074 0.000 0.243 16 G HA3 0.235 4.150 3.960 -0.074 0.000 0.243 16 G C -0.286 174.585 174.900 -0.049 0.000 1.288 16 G CA -0.325 44.672 45.100 -0.171 0.000 0.901 16 G HN 0.151 nan 8.290 nan 0.000 0.516 17 D N 1.908 122.337 120.400 0.049 0.000 2.417 17 D HA -0.077 4.519 4.640 -0.074 0.000 0.250 17 D C 1.556 177.921 176.300 0.109 0.000 1.166 17 D CA -0.284 53.748 54.000 0.054 0.000 0.881 17 D CB 1.591 42.428 40.800 0.062 0.000 1.164 17 D HN 0.074 nan 8.370 nan 0.000 0.467 18 V N 4.213 124.160 119.914 0.056 0.000 2.380 18 V HA -0.288 3.787 4.120 -0.074 0.000 0.251 18 V C 2.371 178.573 176.094 0.180 0.000 1.063 18 V CA 3.010 65.367 62.300 0.094 0.000 1.055 18 V CB -0.524 31.235 31.823 -0.107 0.000 0.657 18 V HN 0.854 nan 8.190 nan 0.000 0.455 19 T N -2.742 111.878 114.554 0.111 0.000 3.035 19 T HA -0.102 4.203 4.350 -0.074 0.000 0.268 19 T C 1.314 176.090 174.700 0.128 0.000 1.109 19 T CA 1.634 63.801 62.100 0.112 0.000 1.119 19 T CB -0.462 68.447 68.868 0.069 0.000 0.900 19 T HN 0.707 nan 8.240 nan 0.000 0.503 20 T N -2.412 112.225 114.554 0.138 0.000 3.087 20 T HA 0.238 4.544 4.350 -0.074 0.000 0.283 20 T C 0.072 174.840 174.700 0.113 0.000 0.956 20 T CA -0.639 61.529 62.100 0.114 0.000 0.894 20 T CB -0.127 68.794 68.868 0.089 0.000 1.160 20 T HN 0.499 nan 8.240 nan 0.000 0.532 21 H N 0.900 120.002 119.070 0.052 0.000 2.472 21 H HA 0.560 5.078 4.556 -0.064 0.000 0.338 21 H C 1.128 176.333 175.328 -0.205 0.000 1.133 21 H CA 1.017 57.061 56.048 -0.007 0.000 1.216 21 H CB 1.335 31.135 29.762 0.063 0.000 1.497 21 H HN 0.476 nan 8.280 nan 0.000 0.500 22 G N 4.108 112.600 108.800 -0.513 0.000 2.566 22 G HA2 -0.321 3.595 3.960 -0.074 0.000 0.280 22 G HA3 -0.321 3.595 3.960 -0.074 0.000 0.280 22 G C 0.922 175.567 174.900 -0.426 0.000 1.225 22 G CA 0.461 45.223 45.100 -0.563 0.000 0.966 22 G HN 0.825 nan 8.290 nan 0.000 0.560 23 W N -0.511 120.523 121.300 -0.444 0.000 3.220 23 W HA 0.346 4.944 4.660 -0.104 0.000 0.328 23 W C 1.622 178.166 176.519 0.041 0.000 1.205 23 W CA 0.479 57.734 57.345 -0.149 0.000 1.773 23 W CB -0.704 28.713 29.460 -0.071 0.000 1.086 23 W HN 0.485 nan 8.180 nan 0.000 0.622 24 Y N 2.570 122.828 120.300 -0.070 0.000 2.114 24 Y HA -0.124 4.390 4.550 -0.061 0.000 0.282 24 Y C 2.870 178.877 175.900 0.179 0.000 1.165 24 Y CA 1.652 59.756 58.100 0.006 0.000 1.148 24 Y CB -1.624 36.736 38.460 -0.167 0.000 0.972 24 Y HN 0.007 nan 8.280 nan 0.000 0.504 25 G N -1.215 107.764 108.800 0.297 0.000 2.421 25 G HA2 -0.297 3.618 3.960 -0.074 0.000 0.216 25 G HA3 -0.297 3.618 3.960 -0.074 0.000 0.216 25 G C 1.548 176.609 174.900 0.268 0.000 1.171 25 G CA 0.722 45.964 45.100 0.236 0.000 0.775 25 G HN 0.571 nan 8.290 nan 0.000 0.543 26 W N 0.912 122.300 121.300 0.148 0.000 2.355 26 W HA -0.102 4.566 4.660 0.013 0.000 0.309 26 W C 2.538 179.153 176.519 0.160 0.000 1.206 26 W CA 1.801 59.229 57.345 0.138 0.000 1.284 26 W CB -0.306 29.240 29.460 0.142 0.000 1.145 26 W HN 0.038 nan 8.180 nan 0.000 0.502 27 V N 1.239 121.467 119.914 0.523 0.000 2.343 27 V HA -0.348 3.727 4.120 -0.074 0.000 0.247 27 V C 2.447 178.614 176.094 0.122 0.000 1.051 27 V CA 2.408 64.906 62.300 0.330 0.000 1.036 27 V CB -1.063 31.075 31.823 0.525 0.000 0.654 27 V HN 0.230 nan 8.190 nan 0.000 0.451 28 K N 0.249 120.747 120.400 0.163 0.000 2.032 28 K HA -0.250 4.026 4.320 -0.074 0.000 0.209 28 K C 2.224 178.826 176.600 0.004 0.000 1.048 28 K CA 1.826 58.164 56.287 0.086 0.000 0.927 28 K CB -0.161 32.394 32.500 0.091 0.000 0.712 28 K HN 0.392 nan 8.250 nan 0.000 0.441 29 K N 0.149 120.523 120.400 -0.044 0.000 2.097 29 K HA -0.117 4.159 4.320 -0.074 0.000 0.206 29 K C 2.116 178.604 176.600 -0.188 0.000 1.049 29 K CA 1.245 57.466 56.287 -0.110 0.000 0.933 29 K CB 0.023 32.442 32.500 -0.134 0.000 0.717 29 K HN 0.181 nan 8.250 nan 0.000 0.442 30 E N 0.993 120.995 120.200 -0.330 0.000 2.072 30 E HA -0.124 4.182 4.350 -0.074 0.000 0.191 30 E C 2.066 178.579 176.600 -0.145 0.000 0.985 30 E CA 0.924 57.109 56.400 -0.359 0.000 0.801 30 E CB -0.095 29.239 29.700 -0.610 0.000 0.750 30 E HN 0.307 nan 8.360 nan 0.000 0.452 31 L N 0.673 121.866 121.223 -0.050 0.000 2.141 31 L HA -0.119 4.176 4.340 -0.074 0.000 0.209 31 L C 2.014 178.975 176.870 0.152 0.000 1.094 31 L CA 0.919 55.818 54.840 0.098 0.000 0.763 31 L CB -0.311 41.877 42.059 0.215 0.000 0.908 31 L HN 0.072 nan 8.230 nan 0.000 0.437 32 E N 0.108 120.339 120.200 0.051 0.000 2.482 32 E HA -0.131 4.174 4.350 -0.074 0.000 0.196 32 E C 1.685 178.296 176.600 0.018 0.000 1.047 32 E CA 0.330 56.751 56.400 0.035 0.000 0.869 32 E CB 0.167 29.863 29.700 -0.007 0.000 0.836 32 E HN 0.438 nan 8.360 nan 0.000 0.520 33 K N 0.423 120.818 120.400 -0.008 0.000 2.365 33 K HA 0.082 4.358 4.320 -0.074 0.000 0.197 33 K C 0.583 177.180 176.600 -0.005 0.000 1.042 33 K CA 0.214 56.486 56.287 -0.024 0.000 0.987 33 K CB 0.307 32.771 32.500 -0.059 0.000 0.779 33 K HN 0.094 nan 8.250 nan 0.000 0.484 34 I N 3.576 124.158 120.570 0.020 0.000 2.505 34 I HA 0.039 4.164 4.170 -0.074 0.000 0.287 34 I C -2.252 173.895 176.117 0.050 0.000 1.104 34 I CA -2.126 59.178 61.300 0.007 0.000 1.387 34 I CB 0.316 38.286 38.000 -0.050 0.000 1.404 34 I HN -0.231 nan 8.210 nan 0.000 0.528 35 P HA 0.002 nan 4.420 nan 0.000 0.261 35 P C 0.795 178.125 177.300 0.049 0.000 1.183 35 P CA 0.642 63.756 63.100 0.023 0.000 0.761 35 P CB 0.501 32.202 31.700 0.001 0.000 0.785 36 G N 1.709 110.542 108.800 0.055 0.000 2.155 36 G HA2 -0.282 3.633 3.960 -0.074 0.000 0.257 36 G HA3 -0.282 3.633 3.960 -0.074 0.000 0.257 36 G C -0.104 174.876 174.900 0.133 0.000 0.983 36 G CA -0.376 44.762 45.100 0.062 0.000 0.676 36 G HN 0.484 nan 8.290 nan 0.000 0.528 37 F N 0.656 120.577 119.950 -0.048 0.000 2.497 37 F HA 0.794 5.274 4.527 -0.079 0.000 0.331 37 F C 0.087 175.859 175.800 -0.047 0.000 1.060 37 F CA -1.096 56.872 58.000 -0.053 0.000 0.989 37 F CB 1.599 40.565 39.000 -0.056 0.000 1.245 37 F HN 0.098 nan 8.300 nan 0.000 0.486 38 Q N 2.028 121.361 119.800 -0.779 0.000 2.456 38 Q HA 0.440 4.736 4.340 -0.074 0.000 0.283 38 Q C -1.605 174.010 176.000 -0.642 0.000 1.084 38 Q CA -0.587 54.910 55.803 -0.509 0.000 0.801 38 Q CB 2.044 30.568 28.738 -0.356 0.000 1.434 38 Q HN 0.777 nan 8.270 nan 0.000 0.419 39 C N 2.364 121.488 119.300 -0.292 0.000 2.505 39 C HA 0.601 5.017 4.460 -0.074 0.000 0.342 39 C C -1.111 173.816 174.990 -0.106 0.000 1.121 39 C CA -0.410 58.499 59.018 -0.181 0.000 1.306 39 C CB -0.155 27.557 27.740 -0.046 0.000 1.897 39 C HN 0.741 nan 8.230 nan 0.000 0.446 40 L N 5.404 126.567 121.223 -0.100 0.000 2.325 40 L HA 0.820 5.115 4.340 -0.074 0.000 0.279 40 L C 0.332 177.167 176.870 -0.058 0.000 1.054 40 L CA -0.188 54.608 54.840 -0.073 0.000 0.804 40 L CB 1.502 43.515 42.059 -0.078 0.000 1.200 40 L HN 0.839 nan 8.230 nan 0.000 0.436 41 A N 3.610 126.401 122.820 -0.049 0.000 2.497 41 A HA 0.647 4.922 4.320 -0.074 0.000 0.280 41 A C -1.052 176.500 177.584 -0.053 0.000 1.065 41 A CA -0.737 51.261 52.037 -0.065 0.000 0.781 41 A CB 1.090 20.069 19.000 -0.034 0.000 1.289 41 A HN 0.718 nan 8.150 nan 0.000 0.415 42 K N 1.774 122.136 120.400 -0.063 0.000 2.435 42 K HA 0.464 4.739 4.320 -0.074 0.000 0.251 42 K C -0.440 176.094 176.600 -0.109 0.000 0.954 42 K CA -1.153 55.120 56.287 -0.024 0.000 0.820 42 K CB 1.756 34.316 32.500 0.100 0.000 1.292 42 K HN 0.691 nan 8.250 nan 0.000 0.436 46 D N 1.469 121.911 120.400 0.070 0.000 2.697 46 D HA -0.134 4.461 4.640 -0.074 0.000 0.235 46 D C -0.977 175.460 176.300 0.228 0.000 1.167 46 D CA 1.163 55.234 54.000 0.118 0.000 0.656 46 D CB 0.005 40.864 40.800 0.097 0.000 1.025 46 D HN 0.193 nan 8.370 nan 0.000 0.419 47 P HA -0.177 nan 4.420 nan 0.000 0.219 47 P C 1.801 179.199 177.300 0.163 0.000 1.146 47 P CA 0.610 63.852 63.100 0.236 0.000 0.808 47 P CB 0.184 31.937 31.700 0.088 0.000 0.779 48 I N -0.084 120.531 120.570 0.075 0.000 2.277 48 I HA -0.077 4.049 4.170 -0.074 0.000 0.243 48 I C 2.035 178.150 176.117 -0.004 0.000 1.094 48 I CA 1.625 62.947 61.300 0.036 0.000 1.393 48 I CB -1.987 36.028 38.000 0.024 0.000 1.078 48 I HN -0.008 nan 8.210 nan 0.000 0.417 49 T N 0.685 115.212 114.554 -0.044 0.000 3.057 49 T HA 0.317 4.622 4.350 -0.074 0.000 0.254 49 T C 1.161 175.708 174.700 -0.255 0.000 1.094 49 T CA 0.650 62.690 62.100 -0.099 0.000 1.088 49 T CB 0.031 68.849 68.868 -0.084 0.000 0.934 49 T HN 0.452 nan 8.240 nan 0.000 0.497 50 A N 2.328 124.908 122.820 -0.400 0.000 2.745 50 A HA -0.230 4.045 4.320 -0.074 0.000 0.296 50 A C 0.539 177.528 177.584 -0.993 0.000 1.500 50 A CA 0.393 51.729 52.037 -1.167 0.000 0.766 50 A CB -1.988 16.110 19.000 -1.502 0.000 1.030 50 A HN 0.561 nan 8.150 nan 0.000 0.489 51 R N -0.368 119.793 120.500 -0.564 0.000 2.537 51 R HA 0.040 4.336 4.340 -0.074 0.000 0.281 51 R C 1.379 177.383 176.300 -0.493 0.000 0.988 51 R CA 0.660 56.473 56.100 -0.480 0.000 1.077 51 R CB 0.288 30.444 30.300 -0.240 0.000 0.932 51 R HN 0.771 nan 8.270 nan 0.000 0.409 52 E N 1.854 121.602 120.200 -0.752 0.000 2.085 52 E HA -0.221 4.084 4.350 -0.074 0.000 0.194 52 E C 1.363 177.907 176.600 -0.093 0.000 0.994 52 E CA 1.808 57.916 56.400 -0.487 0.000 0.801 52 E CB 0.139 29.476 29.700 -0.605 0.000 0.743 52 E HN 0.713 nan 8.360 nan 0.000 0.453 53 S N -0.380 115.246 115.700 -0.124 0.000 2.500 53 S HA -0.086 4.340 4.470 -0.074 0.000 0.239 53 S C 1.793 176.423 174.600 0.049 0.000 0.989 53 S CA 0.790 58.975 58.200 -0.026 0.000 0.951 53 S CB -0.178 62.990 63.200 -0.054 0.000 0.759 53 S HN 0.333 nan 8.310 nan 0.000 0.523 54 I N -1.763 118.856 120.570 0.083 0.000 3.194 54 I HA 0.178 4.304 4.170 -0.074 0.000 0.271 54 I C 2.028 178.340 176.117 0.325 0.000 1.150 54 I CA 0.100 61.506 61.300 0.176 0.000 1.440 54 I CB -0.177 37.921 38.000 0.163 0.000 1.276 54 I HN 0.264 nan 8.210 nan 0.000 0.457 55 W N 1.211 122.532 121.300 0.035 0.000 2.381 55 W HA -0.112 4.502 4.660 -0.075 0.000 0.301 55 W C 2.269 178.875 176.519 0.145 0.000 1.205 55 W CA 0.683 58.080 57.345 0.086 0.000 1.285 55 W CB -0.933 28.602 29.460 0.124 0.000 1.133 55 W HN 0.043 nan 8.180 nan 0.000 0.521 56 L N -0.051 121.403 121.223 0.384 0.000 2.046 56 L HA -0.130 4.166 4.340 -0.074 0.000 0.208 56 L C -0.365 176.667 176.870 0.270 0.000 1.077 56 L CA 2.023 57.066 54.840 0.339 0.000 0.747 56 L CB -2.292 39.982 42.059 0.358 0.000 0.896 56 L HN -0.144 nan 8.230 nan 0.000 0.432 57 P HA -0.156 nan 4.420 nan 0.000 0.219 57 P C 0.747 178.120 177.300 0.121 0.000 1.150 57 P CA 0.779 63.980 63.100 0.168 0.000 0.814 57 P CB 0.020 31.805 31.700 0.142 0.000 0.787 61 T N -1.226 113.201 114.554 -0.213 0.000 3.031 61 T HA 0.139 4.444 4.350 -0.074 0.000 0.254 61 T C 1.336 175.647 174.700 -0.648 0.000 1.060 61 T CA 0.744 62.668 62.100 -0.294 0.000 1.135 61 T CB 0.191 68.968 68.868 -0.152 0.000 0.896 61 T HN -0.001 nan 8.240 nan 0.000 0.472 62 E N 1.081 120.791 120.200 -0.816 0.000 2.307 62 E HA 0.312 4.617 4.350 -0.074 0.000 0.195 62 E C 1.856 177.858 176.600 -0.997 0.000 0.975 62 E CA 0.345 56.133 56.400 -1.021 0.000 0.878 62 E CB 0.129 28.899 29.700 -1.549 0.000 0.845 62 E HN 0.486 nan 8.360 nan 0.000 0.488 63 L N 0.355 121.072 121.223 -0.843 0.000 2.693 63 L HA 0.159 4.454 4.340 -0.074 0.000 0.235 63 L C -0.206 176.483 176.870 -0.301 0.000 1.127 63 L CA -0.105 54.452 54.840 -0.472 0.000 0.914 63 L CB -0.156 41.698 42.059 -0.343 0.000 1.193 63 L HN 0.145 nan 8.230 nan 0.000 0.502 64 H N -1.322 117.631 119.070 -0.195 0.000 2.626 64 H HA -0.182 4.329 4.556 -0.075 0.000 0.317 64 H C 0.179 175.461 175.328 -0.077 0.000 1.140 64 H CA 0.258 56.239 56.048 -0.111 0.000 1.134 64 H CB -2.295 27.407 29.762 -0.100 0.000 1.486 64 H HN 0.323 nan 8.280 nan 0.000 0.417 65 C N 2.445 121.711 119.300 -0.056 0.000 2.619 65 C HA 0.237 4.653 4.460 -0.074 0.000 0.389 65 C C 1.241 176.319 174.990 0.147 0.000 1.314 65 C CA 0.131 59.129 59.018 -0.033 0.000 1.678 65 C CB -0.628 26.919 27.740 -0.322 0.000 2.398 65 C HN 0.664 nan 8.230 nan 0.000 0.582 66 D N 0.912 121.401 120.400 0.149 0.000 2.837 66 D HA 0.217 4.813 4.640 -0.074 0.000 0.294 66 D C 0.757 177.168 176.300 0.185 0.000 1.158 66 D CA -0.748 53.360 54.000 0.180 0.000 1.073 66 D CB 0.162 41.041 40.800 0.131 0.000 1.419 66 D HN 0.550 nan 8.370 nan 0.000 0.584 67 E N -0.516 119.785 120.200 0.168 0.000 2.472 67 E HA -0.125 4.181 4.350 -0.074 0.000 0.200 67 E C 0.485 177.210 176.600 0.208 0.000 1.046 67 E CA 0.708 57.219 56.400 0.186 0.000 0.871 67 E CB -0.252 29.537 29.700 0.149 0.000 0.806 67 E HN 0.316 nan 8.360 nan 0.000 0.533 68 K N 0.793 121.279 120.400 0.143 0.000 2.455 68 K HA 0.175 4.451 4.320 -0.074 0.000 0.206 68 K C -0.615 176.027 176.600 0.070 0.000 1.027 68 K CA -0.094 56.240 56.287 0.079 0.000 1.113 68 K CB 1.312 33.823 32.500 0.019 0.000 0.850 68 K HN -0.044 nan 8.250 nan 0.000 0.503 69 T N 1.165 115.807 114.554 0.147 0.000 2.859 69 T HA 0.448 4.754 4.350 -0.074 0.000 0.281 69 T C -0.060 174.769 174.700 0.215 0.000 1.005 69 T CA -0.511 61.664 62.100 0.125 0.000 1.025 69 T CB 1.621 70.537 68.868 0.080 0.000 0.977 69 T HN 0.030 nan 8.240 nan 0.000 0.458 70 I N 3.507 124.194 120.570 0.196 0.000 2.307 70 I HA 0.367 4.493 4.170 -0.074 0.000 0.289 70 I C -0.233 175.971 176.117 0.145 0.000 1.021 70 I CA -0.555 60.887 61.300 0.236 0.000 1.224 70 I CB 0.771 38.930 38.000 0.264 0.000 1.376 70 I HN 0.440 nan 8.210 nan 0.000 0.470 71 I N 7.443 128.088 120.570 0.124 0.000 2.315 71 I HA 0.319 4.444 4.170 -0.074 0.000 0.291 71 I C -0.081 176.093 176.117 0.096 0.000 1.006 71 I CA -0.347 60.996 61.300 0.071 0.000 1.265 71 I CB 1.027 39.047 38.000 0.034 0.000 1.387 71 I HN 0.405 nan 8.210 nan 0.000 0.475 72 I N 6.100 126.731 120.570 0.101 0.000 2.306 72 I HA 0.348 4.474 4.170 -0.074 0.000 0.288 72 I C 0.622 176.843 176.117 0.174 0.000 1.036 72 I CA -0.178 61.213 61.300 0.152 0.000 1.221 72 I CB 1.185 39.299 38.000 0.191 0.000 1.385 72 I HN 0.613 nan 8.210 nan 0.000 0.472 73 G N 3.984 112.895 108.800 0.185 0.000 2.372 73 G HA2 0.402 4.318 3.960 -0.074 0.000 0.323 73 G HA3 0.402 4.318 3.960 -0.074 0.000 0.323 73 G C -1.339 173.752 174.900 0.318 0.000 1.152 73 G CA -0.303 44.912 45.100 0.193 0.000 0.906 73 G HN 0.579 nan 8.290 nan 0.000 0.460 74 H N 2.027 121.227 119.070 0.217 0.000 2.511 74 H HA 0.567 5.082 4.556 -0.068 0.000 0.328 74 H C 0.873 176.328 175.328 0.211 0.000 1.044 74 H CA 0.454 56.669 56.048 0.278 0.000 1.212 74 H CB 1.251 31.252 29.762 0.399 0.000 1.428 74 H HN 0.720 nan 8.280 nan 0.000 0.483 75 S N 2.898 118.615 115.700 0.029 0.000 4.150 75 S HA -0.345 4.080 4.470 -0.074 0.000 0.575 75 S C 1.965 176.689 174.600 0.205 0.000 1.878 75 S CA 2.048 60.305 58.200 0.096 0.000 4.245 75 S CB -1.623 61.472 63.200 -0.175 0.000 0.231 75 S HN 0.740 nan 8.310 nan 0.000 0.469 76 S N 1.283 117.095 115.700 0.186 0.000 2.383 76 S HA -0.033 4.393 4.470 -0.074 0.000 0.229 76 S C 1.922 176.573 174.600 0.085 0.000 1.030 76 S CA 1.695 59.955 58.200 0.099 0.000 1.002 76 S CB -0.983 62.237 63.200 0.034 0.000 0.829 76 S HN 1.009 nan 8.310 nan 0.000 0.467 77 G N 0.826 109.782 108.800 0.260 0.000 2.443 77 G HA2 0.031 3.946 3.960 -0.074 0.000 0.219 77 G HA3 0.031 3.946 3.960 -0.074 0.000 0.219 77 G C 1.460 176.434 174.900 0.123 0.000 1.131 77 G CA 0.796 46.059 45.100 0.272 0.000 0.775 77 G HN 0.569 nan 8.290 nan 0.000 0.547 78 A N 0.966 123.843 122.820 0.094 0.000 1.897 78 A HA 0.125 4.401 4.320 -0.074 0.000 0.215 78 A C 2.296 179.834 177.584 -0.078 0.000 1.181 78 A CA 1.029 53.095 52.037 0.049 0.000 0.620 78 A CB -0.202 18.851 19.000 0.088 0.000 0.821 78 A HN 0.249 nan 8.150 nan 0.000 0.443 79 I N 0.270 120.719 120.570 -0.202 0.000 2.179 79 I HA -0.234 3.891 4.170 -0.074 0.000 0.242 79 I C 2.929 178.832 176.117 -0.357 0.000 1.088 79 I CA 1.469 62.555 61.300 -0.357 0.000 1.357 79 I CB -1.686 35.953 38.000 -0.601 0.000 1.051 79 I HN 0.353 nan 8.210 nan 0.000 0.409 80 A N 0.999 123.580 122.820 -0.398 0.000 1.902 80 A HA 0.023 4.299 4.320 -0.074 0.000 0.217 80 A C 1.847 179.492 177.584 0.102 0.000 1.181 80 A CA 1.249 53.225 52.037 -0.102 0.000 0.623 80 A CB -0.854 18.294 19.000 0.247 0.000 0.818 80 A HN 0.403 nan 8.150 nan 0.000 0.443 84 Y N 2.377 122.766 120.300 0.147 0.000 2.181 84 Y HA -0.059 4.448 4.550 -0.072 0.000 0.288 84 Y C 2.087 178.122 175.900 0.225 0.000 1.146 84 Y CA 2.339 60.525 58.100 0.144 0.000 1.164 84 Y CB -0.101 38.375 38.460 0.026 0.000 0.982 84 Y HN 0.178 nan 8.280 nan 0.000 0.515 85 A N -0.214 122.771 122.820 0.274 0.000 2.216 85 A HA -0.117 4.158 4.320 -0.074 0.000 0.214 85 A C 1.928 179.584 177.584 0.119 0.000 1.160 85 A CA 1.353 53.506 52.037 0.194 0.000 0.725 85 A CB -0.626 18.490 19.000 0.193 0.000 0.784 85 A HN 0.657 nan 8.150 nan 0.000 0.472 86 E N -0.760 119.501 120.200 0.101 0.000 2.208 86 E HA -0.092 4.213 4.350 -0.074 0.000 0.193 86 E C 1.578 178.173 176.600 -0.010 0.000 0.988 86 E CA 1.441 57.870 56.400 0.049 0.000 0.828 86 E CB 0.014 29.732 29.700 0.029 0.000 0.763 86 E HN 0.790 nan 8.360 nan 0.000 0.478 87 T N -2.739 111.784 114.554 -0.050 0.000 3.043 87 T HA 0.137 4.442 4.350 -0.074 0.000 0.272 87 T C -0.059 174.392 174.700 -0.415 0.000 0.990 87 T CA -0.420 61.552 62.100 -0.213 0.000 0.897 87 T CB 0.077 68.772 68.868 -0.287 0.000 1.111 87 T HN -0.046 nan 8.240 nan 0.000 0.529 88 H N 0.618 119.553 119.070 -0.225 0.000 2.637 88 H HA 0.646 5.158 4.556 -0.073 0.000 0.363 88 H C -0.417 174.886 175.328 -0.042 0.000 1.131 88 H CA -0.840 55.081 56.048 -0.213 0.000 1.183 88 H CB 1.301 30.744 29.762 -0.532 0.000 1.637 88 H HN 0.003 nan 8.280 nan 0.000 0.531 89 R N 1.472 122.051 120.500 0.130 0.000 2.390 89 R HA 0.486 4.781 4.340 -0.074 0.000 0.291 89 R C -0.868 175.549 176.300 0.196 0.000 1.070 89 R CA -0.643 55.538 56.100 0.134 0.000 1.014 89 R CB 1.514 31.874 30.300 0.099 0.000 1.007 89 R HN 0.319 nan 8.270 nan 0.000 0.466 90 V N 3.630 123.662 119.914 0.197 0.000 3.007 90 V HA 0.103 4.178 4.120 -0.074 0.000 0.311 90 V C 0.028 176.260 176.094 0.230 0.000 1.120 90 V CA -0.589 61.852 62.300 0.235 0.000 0.980 90 V CB 1.863 33.837 31.823 0.251 0.000 1.033 90 V HN 0.849 nan 8.190 nan 0.000 0.429 91 Y N 4.845 125.241 120.300 0.159 0.000 2.145 91 Y HA 0.423 4.928 4.550 -0.076 0.000 0.286 91 Y C 0.656 176.704 175.900 0.246 0.000 1.145 91 Y CA 1.634 59.845 58.100 0.186 0.000 1.148 91 Y CB 0.181 38.734 38.460 0.155 0.000 0.981 91 Y HN 0.889 nan 8.280 nan 0.000 0.507 92 A N -0.325 122.623 122.820 0.213 0.000 2.608 92 A HA 0.596 4.871 4.320 -0.074 0.000 0.292 92 A C -1.639 176.047 177.584 0.171 0.000 1.066 92 A CA -0.320 51.803 52.037 0.143 0.000 0.676 92 A CB 0.583 19.654 19.000 0.120 0.000 1.277 92 A HN 0.391 nan 8.150 nan 0.000 0.413 93 I N -1.093 119.561 120.570 0.140 0.000 2.533 93 I HA 0.799 4.924 4.170 -0.074 0.000 0.290 93 I C -1.332 174.855 176.117 0.117 0.000 1.056 93 I CA -1.079 60.298 61.300 0.128 0.000 1.057 93 I CB 2.041 40.112 38.000 0.120 0.000 1.240 93 I HN 0.219 nan 8.210 nan 0.000 0.423 94 V N 7.037 127.022 119.914 0.119 0.000 2.334 94 V HA 0.416 4.491 4.120 -0.074 0.000 0.281 94 V C 0.067 176.249 176.094 0.147 0.000 1.016 94 V CA -0.406 61.969 62.300 0.124 0.000 0.832 94 V CB 1.392 33.279 31.823 0.107 0.000 0.999 94 V HN 0.572 nan 8.190 nan 0.000 0.439 95 L N 5.831 127.143 121.223 0.148 0.000 2.264 95 L HA 0.585 4.881 4.340 -0.074 0.000 0.289 95 L C -0.463 176.533 176.870 0.211 0.000 1.044 95 L CA -0.589 54.344 54.840 0.156 0.000 0.807 95 L CB 1.585 43.701 42.059 0.096 0.000 1.192 95 L HN 0.333 nan 8.230 nan 0.000 0.425 96 V N 2.164 122.224 119.914 0.243 0.000 2.357 96 V HA 0.256 4.331 4.120 -0.074 0.000 0.284 96 V C 0.297 176.581 176.094 0.317 0.000 1.018 96 V CA -0.484 61.941 62.300 0.208 0.000 0.841 96 V CB 1.289 33.223 31.823 0.186 0.000 0.991 96 V HN 0.939 nan 8.190 nan 0.000 0.437 97 S N 2.635 118.512 115.700 0.295 0.000 3.766 97 S HA -0.131 4.294 4.470 -0.074 0.000 0.416 97 S C 0.323 175.144 174.600 0.369 0.000 0.902 97 S CA 0.438 58.863 58.200 0.374 0.000 1.283 97 S CB -0.859 62.499 63.200 0.262 0.000 0.891 97 S HN 1.475 nan 8.310 nan 0.000 0.556 98 A N 1.162 124.150 122.820 0.280 0.000 2.279 98 A HA 0.902 5.177 4.320 -0.074 0.000 0.303 98 A C -0.160 177.598 177.584 0.289 0.000 1.108 98 A CA -0.357 51.797 52.037 0.194 0.000 0.830 98 A CB 0.716 19.734 19.000 0.030 0.000 1.106 98 A HN 1.265 nan 8.150 nan 0.000 0.493 99 Y N -2.931 117.396 120.300 0.045 0.000 2.905 99 Y HA 0.651 5.156 4.550 -0.076 0.000 0.322 99 Y C 0.667 176.616 175.900 0.082 0.000 1.455 99 Y CA -0.173 57.957 58.100 0.051 0.000 1.083 99 Y CB 1.047 39.565 38.460 0.095 0.000 1.473 99 Y HN 0.598 nan 8.280 nan 0.000 0.449 100 T N -2.810 111.909 114.554 0.275 0.000 2.966 100 T HA 0.318 4.624 4.350 -0.074 0.000 0.254 100 T C 0.315 175.383 174.700 0.614 0.000 0.961 100 T CA 0.514 62.841 62.100 0.379 0.000 0.915 100 T CB -0.384 68.679 68.868 0.326 0.000 1.186 100 T HN 0.961 nan 8.240 nan 0.000 0.505 101 S N 1.635 117.500 115.700 0.275 0.000 2.759 101 S HA 0.489 4.914 4.470 -0.074 0.000 0.310 101 S C 0.191 174.372 174.600 -0.698 0.000 1.123 101 S CA -0.094 58.090 58.200 -0.025 0.000 0.959 101 S CB 1.628 64.858 63.200 0.050 0.000 1.172 101 S HN 0.212 nan 8.310 nan 0.000 0.539 102 D N -0.152 119.857 120.400 -0.653 0.000 2.352 102 D HA 0.052 4.648 4.640 -0.074 0.000 0.232 102 D C 1.026 177.168 176.300 -0.263 0.000 1.055 102 D CA 0.106 53.721 54.000 -0.641 0.000 0.891 102 D CB -1.051 39.650 40.800 -0.165 0.000 0.897 102 D HN 0.658 nan 8.370 nan 0.000 0.529 103 L N -1.376 119.736 121.223 -0.185 0.000 4.179 103 L HA -0.253 4.043 4.340 -0.074 0.000 0.418 103 L C 1.399 178.231 176.870 -0.064 0.000 1.168 103 L CA 0.227 55.005 54.840 -0.104 0.000 0.972 103 L CB -2.254 39.723 42.059 -0.137 0.000 2.005 103 L HN 0.411 nan 8.230 nan 0.000 0.935 104 G N -0.596 108.173 108.800 -0.051 0.000 2.187 104 G HA2 -0.321 3.595 3.960 -0.074 0.000 0.261 104 G HA3 -0.321 3.595 3.960 -0.074 0.000 0.261 104 G C 0.135 175.024 174.900 -0.019 0.000 1.000 104 G CA 0.646 45.731 45.100 -0.024 0.000 0.718 104 G HN 0.648 nan 8.290 nan 0.000 0.519 105 D N -0.246 120.140 120.400 -0.023 0.000 2.193 105 D HA 0.394 4.989 4.640 -0.074 0.000 0.244 105 D C 1.264 177.575 176.300 0.020 0.000 1.064 105 D CA -0.437 53.562 54.000 -0.003 0.000 0.845 105 D CB 1.272 42.072 40.800 -0.001 0.000 1.148 105 D HN 0.064 nan 8.370 nan 0.000 0.464 106 E N 3.497 123.709 120.200 0.020 0.000 2.110 106 E HA -0.235 4.071 4.350 -0.074 0.000 0.193 106 E C 1.350 177.973 176.600 0.038 0.000 0.988 106 E CA 1.513 57.928 56.400 0.026 0.000 0.804 106 E CB -0.118 29.591 29.700 0.015 0.000 0.745 106 E HN 0.548 nan 8.360 nan 0.000 0.458 107 N N -0.207 118.518 118.700 0.043 0.000 2.188 107 N HA -0.126 4.569 4.740 -0.074 0.000 0.184 107 N C 1.486 177.050 175.510 0.091 0.000 1.018 107 N CA 1.243 54.323 53.050 0.049 0.000 0.858 107 N CB 0.022 38.538 38.487 0.047 0.000 0.989 107 N HN 0.114 nan 8.380 nan 0.000 0.426 108 E N 0.473 120.752 120.200 0.131 0.000 2.047 108 E HA -0.169 4.136 4.350 -0.074 0.000 0.191 108 E C 1.931 178.732 176.600 0.336 0.000 0.987 108 E CA 0.585 57.146 56.400 0.268 0.000 0.799 108 E CB -0.332 29.462 29.700 0.157 0.000 0.752 108 E HN 0.435 nan 8.360 nan 0.000 0.449 109 R N 0.718 121.334 120.500 0.193 0.000 2.091 109 R HA -0.101 4.195 4.340 -0.074 0.000 0.238 109 R C 2.122 178.484 176.300 0.104 0.000 1.136 109 R CA 1.356 57.564 56.100 0.180 0.000 0.959 109 R CB -0.197 30.157 30.300 0.089 0.000 0.856 109 R HN 0.111 nan 8.270 nan 0.000 0.437 110 A N 0.477 123.328 122.820 0.053 0.000 2.125 110 A HA -0.150 4.125 4.320 -0.074 0.000 0.219 110 A C 2.078 179.613 177.584 -0.082 0.000 1.156 110 A CA 1.701 53.730 52.037 -0.013 0.000 0.671 110 A CB -0.482 18.509 19.000 -0.015 0.000 0.794 110 A HN 0.625 nan 8.150 nan 0.000 0.459 111 S N -1.650 114.001 115.700 -0.082 0.000 2.428 111 S HA 0.253 4.679 4.470 -0.074 0.000 0.230 111 S C 1.699 175.999 174.600 -0.501 0.000 1.014 111 S CA 1.365 59.380 58.200 -0.309 0.000 0.957 111 S CB -0.579 62.491 63.200 -0.217 0.000 0.784 111 S HN 1.915 nan 8.310 nan 0.000 0.499 112 G N -0.115 108.509 108.800 -0.293 0.000 2.179 112 G HA2 -0.308 3.608 3.960 -0.074 0.000 0.260 112 G HA3 -0.308 3.608 3.960 -0.074 0.000 0.260 112 G C 0.439 175.094 174.900 -0.407 0.000 0.977 112 G CA 0.469 45.387 45.100 -0.303 0.000 0.641 112 G HN 0.555 nan 8.290 nan 0.000 0.533 113 Y N -0.325 119.678 120.300 -0.494 0.000 2.352 113 Y HA 0.281 4.787 4.550 -0.074 0.000 0.292 113 Y C 2.064 177.350 175.900 -1.023 0.000 1.136 113 Y CA 1.271 58.852 58.100 -0.864 0.000 1.227 113 Y CB -0.232 37.463 38.460 -1.275 0.000 0.991 113 Y HN 0.385 nan 8.280 nan 0.000 0.545 114 F N -1.625 118.300 119.950 -0.041 0.000 2.668 114 F HA 0.200 4.682 4.527 -0.076 0.000 0.301 114 F C 1.762 177.481 175.800 -0.135 0.000 1.106 114 F CA 0.079 58.015 58.000 -0.107 0.000 1.289 114 F CB -0.829 38.212 39.000 0.068 0.000 1.006 114 F HN -0.113 nan 8.300 nan 0.000 0.535 115 T N -1.244 113.270 114.554 -0.066 0.000 3.160 115 T HA 0.071 4.377 4.350 -0.074 0.000 0.257 115 T C 0.783 175.422 174.700 -0.102 0.000 1.147 115 T CA 0.077 62.140 62.100 -0.062 0.000 1.064 115 T CB -0.164 68.652 68.868 -0.085 0.000 0.949 115 T HN 0.258 nan 8.240 nan 0.000 0.526 116 R N -0.415 119.976 120.500 -0.182 0.000 2.733 116 R HA 0.550 4.846 4.340 -0.074 0.000 0.272 116 R C -3.639 172.495 176.300 -0.277 0.000 1.029 116 R CA -1.946 54.043 56.100 -0.185 0.000 0.888 116 R CB -0.610 29.579 30.300 -0.184 0.000 1.251 116 R HN -0.050 nan 8.270 nan 0.000 0.464 117 P HA 0.119 nan 4.420 nan 0.000 0.269 117 P C -0.813 176.251 177.300 -0.394 0.000 1.217 117 P CA -0.072 62.919 63.100 -0.182 0.000 0.783 117 P CB 0.291 31.966 31.700 -0.042 0.000 0.898 118 W N 0.846 121.904 121.300 -0.403 0.000 2.287 118 W HA 0.212 4.827 4.660 -0.074 0.000 0.313 118 W C 0.626 176.691 176.519 -0.758 0.000 1.267 118 W CA -0.063 56.803 57.345 -0.798 0.000 1.201 118 W CB 0.419 28.856 29.460 -1.704 0.000 1.196 118 W HN 0.257 nan 8.180 nan 0.000 0.536 119 Q N 3.743 123.392 119.800 -0.251 0.000 3.150 119 Q HA 0.012 4.308 4.340 -0.074 0.000 0.297 119 Q C 0.422 176.426 176.000 0.008 0.000 1.382 119 Q CA -0.238 55.509 55.803 -0.095 0.000 1.059 119 Q CB -0.159 28.552 28.738 -0.045 0.000 1.559 119 Q HN 0.715 nan 8.270 nan 0.000 0.548 120 W N 1.082 122.472 121.300 0.149 0.000 2.318 120 W HA -0.228 4.386 4.660 -0.076 0.000 0.313 120 W C 1.878 178.417 176.519 0.034 0.000 1.221 120 W CA 0.566 57.958 57.345 0.078 0.000 1.266 120 W CB 0.018 29.503 29.460 0.041 0.000 1.150 120 W HN 0.422 nan 8.180 nan 0.000 0.496 121 E N 0.770 121.135 120.200 0.275 0.000 2.110 121 E HA -0.161 4.144 4.350 -0.074 0.000 0.193 121 E C 1.786 178.464 176.600 0.130 0.000 0.988 121 E CA 1.304 57.799 56.400 0.158 0.000 0.804 121 E CB -0.557 29.233 29.700 0.151 0.000 0.745 121 E HN 0.429 nan 8.360 nan 0.000 0.458 122 K N 0.338 120.808 120.400 0.117 0.000 2.057 122 K HA -0.039 4.237 4.320 -0.074 0.000 0.206 122 K C 2.336 178.993 176.600 0.096 0.000 1.050 122 K CA 0.871 57.210 56.287 0.087 0.000 0.935 122 K CB -0.143 32.390 32.500 0.054 0.000 0.715 122 K HN 0.106 nan 8.250 nan 0.000 0.439 123 I N 1.193 121.834 120.570 0.117 0.000 2.179 123 I HA -0.287 3.839 4.170 -0.074 0.000 0.242 123 I C 2.542 178.725 176.117 0.111 0.000 1.088 123 I CA 1.227 62.602 61.300 0.125 0.000 1.357 123 I CB -0.218 37.876 38.000 0.157 0.000 1.051 123 I HN 0.132 nan 8.210 nan 0.000 0.409 124 K N 1.103 121.564 120.400 0.102 0.000 2.152 124 K HA -0.188 4.088 4.320 -0.074 0.000 0.206 124 K C 2.110 178.776 176.600 0.111 0.000 1.048 124 K CA 1.498 57.814 56.287 0.048 0.000 0.933 124 K CB -0.050 32.407 32.500 -0.070 0.000 0.721 124 K HN 0.338 nan 8.250 nan 0.000 0.447 125 A N 0.932 123.839 122.820 0.145 0.000 1.970 125 A HA -0.057 4.218 4.320 -0.074 0.000 0.216 125 A C 1.569 179.208 177.584 0.091 0.000 1.170 125 A CA 1.077 53.211 52.037 0.162 0.000 0.645 125 A CB -0.204 18.879 19.000 0.139 0.000 0.816 125 A HN 0.295 nan 8.150 nan 0.000 0.447 126 N N -1.306 117.444 118.700 0.084 0.000 2.463 126 N HA 0.012 4.708 4.740 -0.074 0.000 0.181 126 N C -0.232 175.327 175.510 0.081 0.000 1.078 126 N CA 0.535 53.629 53.050 0.075 0.000 0.902 126 N CB 0.049 38.582 38.487 0.077 0.000 0.970 126 N HN 0.385 nan 8.380 nan 0.000 0.451 127 C N 2.555 121.900 119.300 0.074 0.000 2.407 127 C HA 0.366 4.781 4.460 -0.074 0.000 0.328 127 C C -1.353 173.636 174.990 -0.002 0.000 1.137 127 C CA -1.754 57.299 59.018 0.058 0.000 1.390 127 C CB 1.081 28.877 27.740 0.093 0.000 1.989 127 C HN 0.190 nan 8.230 nan 0.000 0.432 128 P HA -0.080 nan 4.420 nan 0.000 0.217 128 P C -0.356 176.684 177.300 -0.433 0.000 1.150 128 P CA 1.351 64.267 63.100 -0.306 0.000 0.832 128 P CB 0.210 31.625 31.700 -0.475 0.000 0.787 129 Y N 0.082 120.307 120.300 -0.125 0.000 2.328 129 Y HA 0.485 4.992 4.550 -0.073 0.000 0.333 129 Y C 0.543 176.429 175.900 -0.024 0.000 0.958 129 Y CA -0.859 57.188 58.100 -0.088 0.000 1.167 129 Y CB 1.325 39.678 38.460 -0.178 0.000 1.151 129 Y HN -0.247 nan 8.280 nan 0.000 0.470 130 I N 4.787 125.446 120.570 0.149 0.000 2.439 130 I HA 0.415 4.540 4.170 -0.074 0.000 0.283 130 I C -0.942 175.230 176.117 0.091 0.000 1.023 130 I CA -0.838 60.524 61.300 0.103 0.000 1.100 130 I CB 1.282 39.319 38.000 0.062 0.000 1.238 130 I HN 0.272 nan 8.210 nan 0.000 0.445 131 V N 5.866 125.830 119.914 0.082 0.000 2.630 131 V HA 0.481 4.557 4.120 -0.074 0.000 0.305 131 V C -0.289 175.820 176.094 0.024 0.000 1.046 131 V CA -0.518 61.809 62.300 0.045 0.000 0.934 131 V CB 1.954 33.787 31.823 0.017 0.000 1.003 131 V HN 0.740 nan 8.190 nan 0.000 0.451 132 Q N 2.195 121.978 119.800 -0.029 0.000 2.331 132 Q HA 0.586 4.881 4.340 -0.074 0.000 0.272 132 Q C -2.227 173.720 176.000 -0.087 0.000 1.062 132 Q CA -0.521 55.287 55.803 0.008 0.000 0.806 132 Q CB 2.198 30.949 28.738 0.021 0.000 1.312 132 Q HN 0.622 nan 8.270 nan 0.000 0.431 133 F N 0.883 120.869 119.950 0.060 0.000 2.482 133 F HA 0.810 5.300 4.527 -0.063 0.000 0.331 133 F C 0.577 176.501 175.800 0.207 0.000 1.115 133 F CA -0.293 57.770 58.000 0.105 0.000 0.955 133 F CB 2.567 41.475 39.000 -0.154 0.000 1.136 133 F HN 0.597 nan 8.300 nan 0.000 0.452 134 G N 0.769 109.980 108.800 0.686 0.000 2.742 134 G HA2 0.492 4.407 3.960 -0.074 0.000 0.296 134 G HA3 0.492 4.407 3.960 -0.074 0.000 0.296 134 G C -1.978 173.492 174.900 0.950 0.000 1.436 134 G CA -0.737 44.875 45.100 0.853 0.000 0.928 134 G HN 0.573 nan 8.290 nan 0.000 0.520 135 S N -0.748 115.455 115.700 0.838 0.000 2.521 135 S HA 0.554 4.979 4.470 -0.074 0.000 0.295 135 S C 1.478 176.271 174.600 0.322 0.000 1.098 135 S CA 0.234 58.701 58.200 0.445 0.000 0.999 135 S CB 1.407 64.724 63.200 0.194 0.000 1.034 135 S HN 1.192 nan 8.310 nan 0.000 0.483 136 T N 0.178 114.722 114.554 -0.017 0.000 3.007 136 T HA -0.087 4.218 4.350 -0.074 0.000 0.270 136 T C 0.774 175.515 174.700 0.067 0.000 1.107 136 T CA 1.264 63.309 62.100 -0.091 0.000 1.118 136 T CB -0.379 68.269 68.868 -0.368 0.000 0.889 136 T HN 0.694 nan 8.240 nan 0.000 0.506 137 D N 0.424 120.870 120.400 0.076 0.000 2.427 137 D HA 0.055 4.651 4.640 -0.074 0.000 0.224 137 D C -0.131 176.242 176.300 0.120 0.000 1.157 137 D CA -0.541 53.501 54.000 0.069 0.000 0.828 137 D CB -0.506 40.306 40.800 0.020 0.000 0.974 137 D HN 0.241 nan 8.370 nan 0.000 0.498 138 D N 2.479 123.007 120.400 0.213 0.000 2.412 138 D HA -0.013 4.582 4.640 -0.074 0.000 0.257 138 D C -1.116 175.309 176.300 0.209 0.000 1.217 138 D CA -1.230 52.943 54.000 0.288 0.000 0.897 138 D CB 1.745 42.799 40.800 0.424 0.000 1.132 138 D HN 0.062 nan 8.370 nan 0.000 0.493 139 P HA -0.067 nan 4.420 nan 0.000 0.229 139 P C 1.159 178.386 177.300 -0.122 0.000 1.160 139 P CA 0.605 63.698 63.100 -0.011 0.000 0.777 139 P CB 0.089 31.731 31.700 -0.096 0.000 0.814 140 F N -0.349 119.519 119.950 -0.137 0.000 2.446 140 F HA 0.193 4.675 4.527 -0.075 0.000 0.292 140 F C 1.475 177.161 175.800 -0.189 0.000 1.096 140 F CA 0.277 58.126 58.000 -0.252 0.000 1.438 140 F CB 0.039 38.675 39.000 -0.607 0.000 1.107 140 F HN -0.291 nan 8.300 nan 0.000 0.546 141 L N 1.312 122.612 121.223 0.129 0.000 2.362 141 L HA 0.449 4.745 4.340 -0.074 0.000 0.271 141 L C -2.515 174.436 176.870 0.136 0.000 1.002 141 L CA -2.222 52.669 54.840 0.085 0.000 0.818 141 L CB 1.518 43.662 42.059 0.141 0.000 1.298 141 L HN -0.298 nan 8.230 nan 0.000 0.420 142 P HA -0.045 nan 4.420 nan 0.000 0.286 142 P C 0.291 177.690 177.300 0.165 0.000 1.269 142 P CA -0.458 62.720 63.100 0.129 0.000 0.787 142 P CB 1.138 32.885 31.700 0.078 0.000 0.920 143 W N 3.784 125.133 121.300 0.082 0.000 2.331 143 W HA -0.212 4.402 4.660 -0.077 0.000 0.291 143 W C 1.220 177.784 176.519 0.074 0.000 1.214 143 W CA 1.260 58.657 57.345 0.088 0.000 1.228 143 W CB -0.194 29.308 29.460 0.071 0.000 1.135 143 W HN 0.344 nan 8.180 nan 0.000 0.537 144 K N 0.751 121.144 120.400 -0.012 0.000 2.089 144 K HA -0.240 4.036 4.320 -0.074 0.000 0.210 144 K C 1.898 178.392 176.600 -0.177 0.000 1.048 144 K CA 2.263 58.500 56.287 -0.083 0.000 0.926 144 K CB -0.580 31.932 32.500 0.020 0.000 0.714 144 K HN 0.247 nan 8.250 nan 0.000 0.448 145 E N -0.405 119.727 120.200 -0.113 0.000 2.152 145 E HA -0.146 4.159 4.350 -0.074 0.000 0.192 145 E C 2.068 178.561 176.600 -0.178 0.000 0.983 145 E CA 0.740 57.101 56.400 -0.064 0.000 0.818 145 E CB 0.070 29.819 29.700 0.081 0.000 0.758 145 E HN 0.398 nan 8.360 nan 0.000 0.467 146 Q N 0.331 119.917 119.800 -0.356 0.000 2.119 146 Q HA -0.201 4.094 4.340 -0.074 0.000 0.201 146 Q C 2.110 177.698 176.000 -0.688 0.000 0.972 146 Q CA 1.028 56.526 55.803 -0.508 0.000 0.847 146 Q CB -0.041 28.252 28.738 -0.742 0.000 0.903 146 Q HN 0.084 nan 8.270 nan 0.000 0.433 147 Q N 1.328 120.593 119.800 -0.892 0.000 2.119 147 Q HA -0.180 4.116 4.340 -0.074 0.000 0.201 147 Q C 1.665 177.457 176.000 -0.347 0.000 0.972 147 Q CA 1.516 56.974 55.803 -0.575 0.000 0.847 147 Q CB 0.003 28.477 28.738 -0.439 0.000 0.903 147 Q HN 0.395 nan 8.270 nan 0.000 0.433 148 E N -1.090 118.925 120.200 -0.309 0.000 2.077 148 E HA -0.164 4.142 4.350 -0.074 0.000 0.193 148 E C 1.735 178.067 176.600 -0.446 0.000 0.989 148 E CA 1.474 57.695 56.400 -0.299 0.000 0.800 148 E CB 0.051 29.653 29.700 -0.163 0.000 0.746 148 E HN 0.275 nan 8.360 nan 0.000 0.452 149 V N 1.252 120.961 119.914 -0.341 0.000 2.295 149 V HA -0.269 3.807 4.120 -0.074 0.000 0.246 149 V C 2.488 178.387 176.094 -0.326 0.000 1.049 149 V CA 1.814 63.919 62.300 -0.325 0.000 1.024 149 V CB -0.818 30.909 31.823 -0.160 0.000 0.648 149 V HN 0.461 nan 8.190 nan 0.000 0.447 150 A N -0.054 122.603 122.820 -0.270 0.000 1.908 150 A HA -0.259 4.017 4.320 -0.074 0.000 0.218 150 A C 1.998 179.431 177.584 -0.251 0.000 1.181 150 A CA 2.157 54.068 52.037 -0.210 0.000 0.627 150 A CB -0.592 18.317 19.000 -0.152 0.000 0.818 150 A HN 0.560 nan 8.150 nan 0.000 0.445 151 D N -0.727 119.495 120.400 -0.297 0.000 2.103 151 D HA -0.078 4.517 4.640 -0.074 0.000 0.199 151 D C 2.150 178.206 176.300 -0.406 0.000 0.978 151 D CA 0.863 54.682 54.000 -0.302 0.000 0.829 151 D CB -0.302 40.338 40.800 -0.267 0.000 0.981 151 D HN 0.174 nan 8.370 nan 0.000 0.464 152 R N 0.275 120.397 120.500 -0.629 0.000 2.115 152 R HA 0.090 4.385 4.340 -0.074 0.000 0.226 152 R C 2.126 178.117 176.300 -0.514 0.000 1.100 152 R CA 0.288 55.889 56.100 -0.831 0.000 0.980 152 R CB -0.536 28.572 30.300 -1.986 0.000 0.875 152 R HN 0.293 nan 8.270 nan 0.000 0.445 153 L N 0.479 121.468 121.223 -0.391 0.000 2.640 153 L HA 0.153 4.448 4.340 -0.074 0.000 0.230 153 L C -0.142 176.564 176.870 -0.274 0.000 1.123 153 L CA -0.019 54.705 54.840 -0.193 0.000 0.900 153 L CB -0.073 41.952 42.059 -0.057 0.000 1.146 153 L HN 0.149 nan 8.230 nan 0.000 0.484 154 E N 1.308 121.303 120.200 -0.341 0.000 2.269 154 E HA -0.203 4.102 4.350 -0.074 0.000 0.223 154 E C 0.426 176.830 176.600 -0.326 0.000 1.244 154 E CA 0.531 56.674 56.400 -0.427 0.000 0.713 154 E CB -1.279 27.945 29.700 -0.793 0.000 1.178 154 E HN 0.590 nan 8.360 nan 0.000 0.370 155 T N -1.856 112.593 114.554 -0.174 0.000 2.860 155 T HA 0.219 4.524 4.350 -0.074 0.000 0.299 155 T C 0.386 175.070 174.700 -0.027 0.000 1.045 155 T CA -0.540 61.520 62.100 -0.067 0.000 1.071 155 T CB 1.185 70.022 68.868 -0.052 0.000 0.985 155 T HN 0.111 nan 8.240 nan 0.000 0.537 156 K N 1.765 122.180 120.400 0.025 0.000 2.250 156 K HA 0.317 4.593 4.320 -0.074 0.000 0.285 156 K C -0.574 176.021 176.600 -0.010 0.000 1.097 156 K CA -0.649 55.648 56.287 0.016 0.000 0.913 156 K CB 0.417 32.958 32.500 0.068 0.000 1.179 156 K HN 0.418 nan 8.250 nan 0.000 0.462 157 L N 4.004 125.184 121.223 -0.071 0.000 2.331 157 L HA 0.107 4.402 4.340 -0.074 0.000 0.278 157 L C -0.418 176.307 176.870 -0.242 0.000 1.106 157 L CA 0.165 54.958 54.840 -0.078 0.000 0.824 157 L CB 0.268 42.315 42.059 -0.021 0.000 1.142 157 L HN 0.547 nan 8.230 nan 0.000 0.443 158 H N 5.462 124.310 119.070 -0.369 0.000 2.683 158 H HA 0.210 4.722 4.556 -0.073 0.000 0.270 158 H C -0.674 174.338 175.328 -0.528 0.000 1.201 158 H CA -0.562 55.152 56.048 -0.556 0.000 1.277 158 H CB 0.950 30.166 29.762 -0.909 0.000 1.400 158 H HN 0.527 nan 8.280 nan 0.000 0.504 159 K N 3.786 123.941 120.400 -0.409 0.000 2.211 159 K HA 0.304 4.580 4.320 -0.074 0.000 0.275 159 K C -1.161 175.144 176.600 -0.492 0.000 1.024 159 K CA -0.347 55.789 56.287 -0.253 0.000 0.887 159 K CB 0.587 33.021 32.500 -0.110 0.000 1.084 159 K HN 0.149 nan 8.250 nan 0.000 0.463 160 F N 0.196 120.240 119.950 0.156 0.000 2.639 160 F HA 0.311 4.801 4.527 -0.061 0.000 0.339 160 F C 1.475 177.251 175.800 -0.039 0.000 1.071 160 F CA -0.741 57.309 58.000 0.083 0.000 0.994 160 F CB 1.947 41.041 39.000 0.157 0.000 1.341 160 F HN 0.626 nan 8.300 nan 0.000 0.498 161 T N -4.300 110.352 114.554 0.164 0.000 3.016 161 T HA 0.148 4.454 4.350 -0.074 0.000 0.271 161 T C -0.083 174.619 174.700 0.004 0.000 0.968 161 T CA 0.299 62.410 62.100 0.019 0.000 0.891 161 T CB -0.122 68.736 68.868 -0.017 0.000 1.149 161 T HN 0.539 nan 8.240 nan 0.000 0.524 162 D N -0.547 119.849 120.400 -0.005 0.000 2.636 162 D HA 0.233 4.828 4.640 -0.074 0.000 0.270 162 D C 0.741 176.937 176.300 -0.174 0.000 1.430 162 D CA -0.414 53.543 54.000 -0.073 0.000 0.796 162 D CB -0.825 39.936 40.800 -0.065 0.000 1.117 162 D HN 0.360 nan 8.370 nan 0.000 0.480 163 C N 0.363 119.497 119.300 -0.278 0.000 2.791 163 C HA 0.661 5.077 4.460 -0.074 0.000 0.270 163 C C 1.851 176.526 174.990 -0.525 0.000 1.257 163 C CA 0.348 59.010 59.018 -0.594 0.000 1.699 163 C CB -0.893 26.129 27.740 -1.196 0.000 1.904 163 C HN 0.688 nan 8.230 nan 0.000 0.603 164 G N 1.141 109.815 108.800 -0.209 0.000 2.634 164 G HA2 -0.374 3.542 3.960 -0.074 0.000 0.309 164 G HA3 -0.374 3.542 3.960 -0.074 0.000 0.309 164 G C 0.330 175.310 174.900 0.134 0.000 1.265 164 G CA 1.014 46.116 45.100 0.003 0.000 0.998 164 G HN 0.542 nan 8.290 nan 0.000 0.551 165 H N 0.470 119.638 119.070 0.163 0.000 2.537 165 H HA 0.464 4.976 4.556 -0.074 0.000 0.295 165 H C 0.724 176.363 175.328 0.517 0.000 1.054 165 H CA -0.135 56.114 56.048 0.336 0.000 1.156 165 H CB -0.934 28.963 29.762 0.225 0.000 1.468 165 H HN 0.672 nan 8.280 nan 0.000 0.551 166 F N 0.022 120.079 119.950 0.179 0.000 2.797 166 F HA -0.279 4.198 4.527 -0.083 0.000 0.273 166 F C 0.606 176.501 175.800 0.158 0.000 1.020 166 F CA 0.698 58.712 58.000 0.022 0.000 0.961 166 F CB -1.395 37.572 39.000 -0.055 0.000 1.020 166 F HN 0.477 nan 8.300 nan 0.000 0.840 167 Q N -0.904 119.012 119.800 0.193 0.000 2.175 167 Q HA 0.210 4.506 4.340 -0.074 0.000 0.225 167 Q C 0.440 176.452 176.000 0.020 0.000 0.837 167 Q CA -0.246 55.642 55.803 0.143 0.000 1.032 167 Q CB 0.441 29.286 28.738 0.177 0.000 1.137 167 Q HN 0.591 nan 8.270 nan 0.000 0.483 168 N N -0.166 118.538 118.700 0.006 0.000 2.366 168 N HA 0.062 4.757 4.740 -0.074 0.000 0.277 168 N C 1.153 176.639 175.510 -0.039 0.000 1.275 168 N CA 0.377 53.380 53.050 -0.077 0.000 0.964 168 N CB 0.725 39.107 38.487 -0.175 0.000 1.167 168 N HN 0.038 nan 8.380 nan 0.000 0.568 169 T N -3.272 111.216 114.554 -0.110 0.000 3.044 169 T HA 0.231 4.536 4.350 -0.074 0.000 0.250 169 T C 0.087 174.693 174.700 -0.157 0.000 1.081 169 T CA 0.382 62.428 62.100 -0.090 0.000 1.040 169 T CB -0.053 68.750 68.868 -0.107 0.000 0.962 169 T HN 0.382 nan 8.240 nan 0.000 0.506 170 E N -0.082 119.896 120.200 -0.369 0.000 2.336 170 E HA 0.612 4.918 4.350 -0.074 0.000 0.267 170 E C -1.869 174.437 176.600 -0.490 0.000 0.906 170 E CA -1.038 54.837 56.400 -0.875 0.000 0.781 170 E CB 2.513 31.411 29.700 -1.337 0.000 1.261 170 E HN 0.282 nan 8.360 nan 0.000 0.436 171 F N 2.046 121.592 119.950 -0.673 0.000 2.883 171 F HA 0.091 4.565 4.527 -0.088 0.000 0.383 171 F C 0.595 176.346 175.800 -0.083 0.000 1.342 171 F CA -0.268 57.495 58.000 -0.395 0.000 1.150 171 F CB 0.385 39.002 39.000 -0.638 0.000 2.189 171 F HN 0.702 nan 8.300 nan 0.000 0.593 172 H N 1.050 120.204 119.070 0.139 0.000 2.352 172 H HA -0.183 4.326 4.556 -0.079 0.000 0.299 172 H C 1.512 176.912 175.328 0.120 0.000 1.097 172 H CA 2.885 59.082 56.048 0.250 0.000 1.311 172 H CB 0.416 30.291 29.762 0.189 0.000 1.377 172 H HN 0.579 nan 8.280 nan 0.000 0.504 173 E N -0.288 119.920 120.200 0.012 0.000 2.160 173 E HA -0.132 4.174 4.350 -0.074 0.000 0.195 173 E C 2.112 178.556 176.600 -0.260 0.000 0.991 173 E CA 1.052 57.444 56.400 -0.012 0.000 0.810 173 E CB -0.252 29.687 29.700 0.398 0.000 0.742 173 E HN 0.405 nan 8.360 nan 0.000 0.466 174 L N 0.437 121.151 121.223 -0.848 0.000 2.093 174 L HA -0.123 4.172 4.340 -0.074 0.000 0.208 174 L C 1.704 178.292 176.870 -0.470 0.000 1.085 174 L CA 1.437 55.635 54.840 -1.070 0.000 0.755 174 L CB -0.203 40.681 42.059 -1.958 0.000 0.904 174 L HN 0.107 nan 8.230 nan 0.000 0.435 175 I N -0.537 119.834 120.570 -0.332 0.000 2.226 175 I HA -0.232 3.894 4.170 -0.074 0.000 0.245 175 I C 2.336 178.328 176.117 -0.208 0.000 1.100 175 I CA 1.539 62.718 61.300 -0.201 0.000 1.374 175 I CB -2.021 35.915 38.000 -0.107 0.000 1.057 175 I HN 0.265 nan 8.210 nan 0.000 0.413 176 T N 1.200 115.592 114.554 -0.270 0.000 2.720 176 T HA -0.109 4.197 4.350 -0.074 0.000 0.268 176 T C 2.237 176.878 174.700 -0.099 0.000 1.037 176 T CA 1.196 63.190 62.100 -0.176 0.000 1.144 176 T CB -0.408 68.362 68.868 -0.162 0.000 0.864 176 T HN 0.107 nan 8.240 nan 0.000 0.444 177 V N 1.139 120.998 119.914 -0.092 0.000 2.295 177 V HA -0.148 3.927 4.120 -0.074 0.000 0.246 177 V C 2.668 178.715 176.094 -0.079 0.000 1.049 177 V CA 1.348 63.613 62.300 -0.058 0.000 1.024 177 V CB -0.617 31.177 31.823 -0.047 0.000 0.648 177 V HN 0.320 nan 8.190 nan 0.000 0.447 178 V N -0.304 119.545 119.914 -0.108 0.000 2.343 178 V HA -0.277 3.798 4.120 -0.074 0.000 0.247 178 V C 2.389 178.379 176.094 -0.174 0.000 1.051 178 V CA 1.999 64.233 62.300 -0.110 0.000 1.036 178 V CB -0.724 31.040 31.823 -0.098 0.000 0.654 178 V HN 0.543 nan 8.190 nan 0.000 0.451 179 K N 0.728 121.023 120.400 -0.175 0.000 2.148 179 K HA -0.134 4.141 4.320 -0.074 0.000 0.204 179 K C 2.408 178.924 176.600 -0.140 0.000 1.050 179 K CA 1.612 57.788 56.287 -0.186 0.000 0.942 179 K CB -0.301 32.113 32.500 -0.143 0.000 0.724 179 K HN 0.650 nan 8.250 nan 0.000 0.446 180 S N 1.235 116.874 115.700 -0.102 0.000 2.383 180 S HA -0.079 4.347 4.470 -0.074 0.000 0.227 180 S C 2.008 176.542 174.600 -0.110 0.000 1.026 180 S CA 0.729 58.882 58.200 -0.078 0.000 0.981 180 S CB -0.462 62.713 63.200 -0.041 0.000 0.818 180 S HN 0.184 nan 8.310 nan 0.000 0.472 181 L N 0.620 121.767 121.223 -0.127 0.000 2.201 181 L HA 0.093 4.388 4.340 -0.074 0.000 0.212 181 L C 2.373 179.187 176.870 -0.093 0.000 1.105 181 L CA 0.823 55.574 54.840 -0.149 0.000 0.775 181 L CB -0.504 41.521 42.059 -0.056 0.000 0.913 181 L HN 0.324 nan 8.230 nan 0.000 0.440 182 L N 0.269 121.400 121.223 -0.154 0.000 2.376 182 L HA -0.150 4.145 4.340 -0.074 0.000 0.219 182 L C 2.841 179.634 176.870 -0.129 0.000 1.133 182 L CA 0.994 55.715 54.840 -0.197 0.000 0.816 182 L CB -0.643 41.227 42.059 -0.315 0.000 0.933 182 L HN 0.233 nan 8.230 nan 0.000 0.449 183 K N -0.336 120.006 120.400 -0.097 0.000 2.426 183 K HA 0.276 4.552 4.320 -0.074 0.000 0.193 183 K C 0.988 177.576 176.600 -0.020 0.000 1.028 183 K CA 0.520 56.773 56.287 -0.056 0.000 1.047 183 K CB -0.442 32.029 32.500 -0.049 0.000 0.821 183 K HN 0.100 nan 8.250 nan 0.000 0.513 184 V N 1.321 121.223 119.914 -0.020 0.000 5.998 184 V HA -0.144 3.931 4.120 -0.074 0.000 0.253 184 V C -2.051 174.084 176.094 0.068 0.000 0.630 184 V CA -0.411 61.920 62.300 0.052 0.000 0.750 184 V CB -2.163 29.748 31.823 0.147 0.000 0.744 184 V HN 0.707 nan 8.190 nan 0.000 0.481 185 P HA 0.450 nan 4.420 nan 0.000 0.270 185 P C 0.202 177.614 177.300 0.186 0.000 1.223 185 P CA 0.481 63.632 63.100 0.085 0.000 0.785 185 P CB 0.951 32.683 31.700 0.053 0.000 0.923 186 A N 2.644 125.529 122.820 0.109 0.000 2.511 186 A HA 0.198 4.473 4.320 -0.074 0.000 0.242 186 A C 0.632 178.256 177.584 0.066 0.000 1.069 186 A CA -0.290 51.794 52.037 0.077 0.000 0.763 186 A CB -0.645 18.376 19.000 0.036 0.000 1.001 186 A HN 0.540 nan 8.150 nan 0.000 0.498 187 L N 1.415 122.635 121.223 -0.005 0.000 2.426 187 L HA 0.453 4.749 4.340 -0.074 0.000 0.271 187 L C 1.159 177.943 176.870 -0.143 0.000 1.169 187 L CA -0.041 54.723 54.840 -0.126 0.000 0.836 187 L CB 0.380 42.315 42.059 -0.207 0.000 1.112 187 L HN 0.955 nan 8.230 nan 0.000 0.465 188 E N 0.974 121.021 120.200 -0.256 0.000 2.283 188 E HA 0.172 4.477 4.350 -0.074 0.000 0.267 188 E C -0.767 175.637 176.600 -0.326 0.000 1.045 188 E CA -0.768 55.489 56.400 -0.238 0.000 0.884 188 E CB 0.617 30.193 29.700 -0.207 0.000 1.106 188 E HN 0.685 nan 8.360 nan 0.000 0.408 189 H N 0.724 119.668 119.070 -0.209 0.000 3.017 189 H HA 0.311 4.822 4.556 -0.074 0.000 0.276 189 H C -0.205 175.059 175.328 -0.108 0.000 1.062 189 H CA 0.812 56.758 56.048 -0.170 0.000 1.486 189 H CB -0.628 29.068 29.762 -0.109 0.000 1.507 189 H HN 0.651 nan 8.280 nan 0.000 0.508 190 H N 2.814 121.511 119.070 -0.622 0.000 2.960 190 H HA 0.333 4.844 4.556 -0.075 0.000 0.302 190 H C -0.484 174.285 175.328 -0.931 0.000 1.515 190 H CA -1.221 54.471 56.048 -0.593 0.000 1.431 190 H CB 1.235 30.815 29.762 -0.302 0.000 1.890 190 H HN 0.652 nan 8.280 nan 0.000 0.762 191 H N -0.150 118.732 119.070 -0.312 0.000 2.800 191 H HA 0.258 4.769 4.556 -0.075 0.000 0.322 191 H C -1.137 173.851 175.328 -0.566 0.000 0.979 191 H CA -0.625 55.203 56.048 -0.368 0.000 1.277 191 H CB 0.435 29.980 29.762 -0.361 0.000 1.484 191 H HN 0.430 nan 8.280 nan 0.000 0.512 192 H N 1.677 120.569 119.070 -0.296 0.000 2.488 192 H HA 0.439 4.950 4.556 -0.074 0.000 0.322 192 H C -0.236 174.971 175.328 -0.202 0.000 1.078 192 H CA -0.330 55.589 56.048 -0.215 0.000 1.260 192 H CB 0.705 30.419 29.762 -0.081 0.000 1.425 192 H HN 0.719 nan 8.280 nan 0.000 0.471 193 H N -0.536 118.615 119.070 0.134 0.000 2.907 193 H HA 0.553 5.065 4.556 -0.074 0.000 0.361 193 H C 0.390 175.773 175.328 0.090 0.000 1.194 193 H CA -0.797 55.311 56.048 0.099 0.000 1.152 193 H CB 0.989 30.794 29.762 0.071 0.000 1.867 193 H HN 0.825 nan 8.280 nan 0.000 0.561 194 H N 0.000 119.201 119.070 0.218 0.000 2.539 194 H HA 0.000 4.511 4.556 -0.074 0.000 0.296 194 H CA 0.000 56.127 56.048 0.132 0.000 1.023 194 H CB 0.000 29.815 29.762 0.088 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496