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 1xyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVTLHTDVG DIKIEVFcER TPKTcENFLA LCASNYYNGC IFHRNIKGFM DATA SEQUENCE VQTGDPTGTG RGGNSIWGKK FEDEYSEYLK HNVRGVVSMA NNGPNTNGSQ DATA SEQUENCE FFITYGKQPH LDMKYTVFGK VIDGLETLDE LEKLPVNEKT YRPLNDVHIK DATA SEQUENCE DITIHANPFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 S N 0.774 116.525 115.700 0.085 0.000 2.541 2 S HA 0.923 5.390 4.470 -0.006 0.000 0.280 2 S C -1.132 173.554 174.600 0.144 0.000 1.112 2 S CA -0.472 57.807 58.200 0.132 0.000 0.925 2 S CB 2.505 65.822 63.200 0.195 0.000 1.067 2 S HN 0.280 nan 8.310 nan 0.000 0.479 3 V N 2.675 122.665 119.914 0.127 0.000 2.971 3 V HA 0.617 4.734 4.120 -0.006 0.000 0.309 3 V C -0.540 175.554 176.094 0.000 0.000 1.130 3 V CA -0.686 61.605 62.300 -0.014 0.000 0.964 3 V CB 2.425 34.286 31.823 0.063 0.000 1.029 3 V HN 0.909 nan 8.190 nan 0.000 0.427 4 T N 4.518 118.980 114.554 -0.154 0.000 2.824 4 T HA 0.630 4.977 4.350 -0.006 0.000 0.282 4 T C -0.644 173.877 174.700 -0.298 0.000 0.993 4 T CA -0.329 61.690 62.100 -0.136 0.000 0.967 4 T CB 0.988 69.805 68.868 -0.084 0.000 0.960 4 T HN 0.399 nan 8.240 nan 0.000 0.441 5 L N 4.578 125.691 121.223 -0.184 0.000 2.262 5 L HA 0.373 4.710 4.340 -0.006 0.000 0.288 5 L C 0.149 176.936 176.870 -0.139 0.000 1.035 5 L CA -0.873 53.906 54.840 -0.102 0.000 0.820 5 L CB 0.434 42.551 42.059 0.097 0.000 1.204 5 L HN 0.574 nan 8.230 nan 0.000 0.424 6 H N 2.542 121.680 119.070 0.114 0.000 3.008 6 H HA 0.165 4.717 4.556 -0.008 0.000 0.268 6 H C 0.495 175.905 175.328 0.136 0.000 1.323 6 H CA -0.201 55.911 56.048 0.107 0.000 1.401 6 H CB 0.384 30.192 29.762 0.077 0.000 1.556 6 H HN 0.569 nan 8.280 nan 0.000 0.502 7 T N -1.109 113.592 114.554 0.246 0.000 2.912 7 T HA 0.080 4.426 4.350 -0.006 0.000 0.280 7 T C 1.128 175.954 174.700 0.209 0.000 0.989 7 T CA -0.857 61.402 62.100 0.265 0.000 0.995 7 T CB 1.454 70.509 68.868 0.312 0.000 1.077 7 T HN 0.190 nan 8.240 nan 0.000 0.531 8 D N 0.112 120.642 120.400 0.217 0.000 2.263 8 D HA -0.061 4.575 4.640 -0.006 0.000 0.208 8 D C 1.635 178.005 176.300 0.116 0.000 0.971 8 D CA 1.275 55.374 54.000 0.165 0.000 0.867 8 D CB -0.135 40.785 40.800 0.200 0.000 0.929 8 D HN 0.556 nan 8.370 nan 0.000 0.492 9 V N -3.522 116.453 119.914 0.102 0.000 3.006 9 V HA 0.709 4.826 4.120 -0.006 0.000 0.357 9 V C 0.572 176.700 176.094 0.057 0.000 1.377 9 V CA 0.221 62.557 62.300 0.060 0.000 1.198 9 V CB 0.259 32.095 31.823 0.021 0.000 1.216 9 V HN 0.141 nan 8.190 nan 0.000 0.520 10 G N -0.004 108.849 108.800 0.088 0.000 2.353 10 G HA2 0.139 4.096 3.960 -0.006 0.000 0.424 10 G HA3 0.139 4.096 3.960 -0.006 0.000 0.424 10 G C -1.978 172.994 174.900 0.120 0.000 1.320 10 G CA -0.448 44.706 45.100 0.090 0.000 0.995 10 G HN 0.319 nan 8.290 nan 0.000 0.580 11 D N -0.336 120.132 120.400 0.114 0.000 2.198 11 D HA 0.730 5.366 4.640 -0.006 0.000 0.247 11 D C 0.109 176.447 176.300 0.063 0.000 1.010 11 D CA -0.005 54.060 54.000 0.108 0.000 0.880 11 D CB 1.711 42.601 40.800 0.150 0.000 1.209 11 D HN 0.514 nan 8.370 nan 0.000 0.451 12 I N 1.377 121.970 120.570 0.039 0.000 2.468 12 I HA 0.199 4.365 4.170 -0.006 0.000 0.284 12 I C -0.205 175.925 176.117 0.021 0.000 1.038 12 I CA -0.839 60.484 61.300 0.038 0.000 1.083 12 I CB 1.715 39.753 38.000 0.063 0.000 1.223 12 I HN 0.011 nan 8.210 nan 0.000 0.443 13 K N 7.670 128.085 120.400 0.026 0.000 2.248 13 K HA 0.635 4.952 4.320 -0.006 0.000 0.281 13 K C -1.191 175.408 176.600 -0.003 0.000 1.054 13 K CA -0.287 56.024 56.287 0.041 0.000 0.903 13 K CB 0.984 33.516 32.500 0.052 0.000 1.077 13 K HN 0.571 nan 8.250 nan 0.000 0.474 14 I N 3.451 124.011 120.570 -0.017 0.000 2.433 14 I HA 0.196 4.362 4.170 -0.006 0.000 0.292 14 I C -0.350 175.692 176.117 -0.124 0.000 1.001 14 I CA -0.771 60.460 61.300 -0.114 0.000 1.119 14 I CB 1.926 39.817 38.000 -0.182 0.000 1.289 14 I HN 0.685 nan 8.210 nan 0.000 0.438 15 E N 6.438 126.510 120.200 -0.213 0.000 2.146 15 E HA 0.447 4.794 4.350 -0.006 0.000 0.282 15 E C -0.968 175.310 176.600 -0.537 0.000 0.989 15 E CA -0.740 55.523 56.400 -0.229 0.000 0.799 15 E CB 1.487 31.110 29.700 -0.129 0.000 1.088 15 E HN 0.475 nan 8.360 nan 0.000 0.397 16 V N 1.902 121.586 119.914 -0.382 0.000 2.617 16 V HA 0.455 4.571 4.120 -0.006 0.000 0.298 16 V C -0.463 175.406 176.094 -0.375 0.000 1.048 16 V CA -0.685 61.338 62.300 -0.461 0.000 0.964 16 V CB 0.796 32.584 31.823 -0.059 0.000 1.004 16 V HN 0.534 nan 8.190 nan 0.000 0.466 17 F N 2.211 122.176 119.950 0.025 0.000 2.441 17 F HA 0.467 4.990 4.527 -0.006 0.000 0.337 17 F C 1.427 177.247 175.800 0.033 0.000 1.182 17 F CA -1.115 56.892 58.000 0.013 0.000 1.279 17 F CB -0.436 38.560 39.000 -0.008 0.000 1.614 17 F HN 0.571 nan 8.300 nan 0.000 0.574 18 c N 1.006 119.699 118.600 0.154 0.000 2.411 18 c HA -0.186 4.380 4.570 -0.006 0.000 0.279 18 c C 2.876 177.014 174.090 0.080 0.000 1.288 18 c CA 1.578 57.967 56.329 0.099 0.000 1.764 18 c CB -0.580 41.965 42.510 0.059 0.000 1.974 18 c HN 0.745 nan 8.230 nan 0.000 0.498 19 E N 1.163 121.408 120.200 0.074 0.000 2.106 19 E HA -0.185 4.162 4.350 -0.006 0.000 0.192 19 E C 1.917 178.525 176.600 0.014 0.000 0.984 19 E CA 1.242 57.657 56.400 0.025 0.000 0.806 19 E CB -0.502 29.196 29.700 -0.004 0.000 0.750 19 E HN 0.554 nan 8.360 nan 0.000 0.458 20 R N 0.618 121.142 120.500 0.041 0.000 2.112 20 R HA 0.059 4.395 4.340 -0.006 0.000 0.216 20 R C 0.881 177.224 176.300 0.071 0.000 1.080 20 R CA 1.490 57.604 56.100 0.024 0.000 0.996 20 R CB -0.079 30.222 30.300 0.002 0.000 0.902 20 R HN 0.364 nan 8.270 nan 0.000 0.449 21 T N -0.601 114.024 114.554 0.118 0.000 3.327 21 T HA 0.278 4.624 4.350 -0.006 0.000 0.373 21 T C -2.023 172.735 174.700 0.095 0.000 1.589 21 T CA -1.681 60.490 62.100 0.118 0.000 1.497 21 T CB 1.923 70.897 68.868 0.178 0.000 1.032 21 T HN -0.068 nan 8.240 nan 0.000 0.640 22 P HA -0.062 nan 4.420 nan 0.000 0.216 22 P C 1.430 178.754 177.300 0.040 0.000 1.153 22 P CA 0.900 64.026 63.100 0.044 0.000 0.844 22 P CB 0.447 32.161 31.700 0.024 0.000 0.787 23 K N -0.487 119.939 120.400 0.043 0.000 2.025 23 K HA -0.053 4.264 4.320 -0.006 0.000 0.207 23 K C 2.190 178.792 176.600 0.003 0.000 1.049 23 K CA 1.815 58.127 56.287 0.043 0.000 0.933 23 K CB -0.595 31.914 32.500 0.015 0.000 0.714 23 K HN 0.086 nan 8.250 nan 0.000 0.438 24 T N 0.647 115.240 114.554 0.065 0.000 2.833 24 T HA -0.179 4.168 4.350 -0.006 0.000 0.269 24 T C 1.983 176.592 174.700 -0.152 0.000 1.054 24 T CA 0.974 63.082 62.100 0.014 0.000 1.135 24 T CB -0.376 68.512 68.868 0.032 0.000 0.869 24 T HN 0.314 nan 8.240 nan 0.000 0.466 25 c N 1.153 119.730 118.600 -0.038 0.000 2.473 25 c HA -0.026 4.541 4.570 -0.006 0.000 0.279 25 c C 2.804 176.888 174.090 -0.010 0.000 1.250 25 c CA 0.937 57.274 56.329 0.014 0.000 1.713 25 c CB -0.903 41.641 42.510 0.057 0.000 2.066 25 c HN 0.682 nan 8.230 nan 0.000 0.474 26 E N 0.458 120.640 120.200 -0.030 0.000 2.070 26 E HA -0.295 4.052 4.350 -0.006 0.000 0.197 26 E C 1.789 178.260 176.600 -0.216 0.000 1.004 26 E CA 2.033 58.391 56.400 -0.071 0.000 0.805 26 E CB -0.373 29.333 29.700 0.011 0.000 0.744 26 E HN 0.674 nan 8.360 nan 0.000 0.451 27 N N -0.369 118.136 118.700 -0.324 0.000 2.025 27 N HA -0.221 4.516 4.740 -0.006 0.000 0.194 27 N C 1.699 177.012 175.510 -0.328 0.000 1.044 27 N CA 1.711 54.417 53.050 -0.573 0.000 0.851 27 N CB -0.538 37.515 38.487 -0.723 0.000 1.036 27 N HN 0.216 nan 8.380 nan 0.000 0.422 28 F N 1.007 120.756 119.950 -0.334 0.000 2.091 28 F HA -0.129 4.394 4.527 -0.007 0.000 0.299 28 F C 1.925 177.654 175.800 -0.119 0.000 1.103 28 F CA 1.430 59.304 58.000 -0.210 0.000 1.228 28 F CB -0.477 38.331 39.000 -0.321 0.000 0.984 28 F HN 0.124 nan 8.300 nan 0.000 0.477 29 L N -0.543 120.593 121.223 -0.146 0.000 2.093 29 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 29 L C 2.745 179.464 176.870 -0.252 0.000 1.085 29 L CA 1.034 55.752 54.840 -0.204 0.000 0.755 29 L CB -1.147 40.867 42.059 -0.074 0.000 0.904 29 L HN 0.245 nan 8.230 nan 0.000 0.435 30 A N 0.196 122.847 122.820 -0.281 0.000 1.902 30 A HA -0.148 4.168 4.320 -0.006 0.000 0.217 30 A C 2.242 179.625 177.584 -0.335 0.000 1.181 30 A CA 1.321 53.175 52.037 -0.305 0.000 0.623 30 A CB -0.593 18.168 19.000 -0.398 0.000 0.818 30 A HN 0.341 nan 8.150 nan 0.000 0.443 31 L N -0.942 120.026 121.223 -0.426 0.000 2.056 31 L HA -0.229 4.108 4.340 -0.006 0.000 0.207 31 L C 2.766 179.416 176.870 -0.366 0.000 1.078 31 L CA 1.237 55.778 54.840 -0.498 0.000 0.749 31 L CB -0.741 40.862 42.059 -0.760 0.000 0.901 31 L HN 0.481 nan 8.230 nan 0.000 0.433 32 C N -0.112 118.983 119.300 -0.341 0.000 2.413 32 C HA -0.179 4.277 4.460 -0.006 0.000 0.277 32 C C 3.142 178.046 174.990 -0.144 0.000 1.228 32 C CA 0.852 59.749 59.018 -0.202 0.000 1.731 32 C CB -1.059 26.478 27.740 -0.338 0.000 2.042 32 C HN 0.625 nan 8.230 nan 0.000 0.468 33 A N 0.757 123.478 122.820 -0.166 0.000 2.019 33 A HA -0.121 4.195 4.320 -0.006 0.000 0.219 33 A C 2.014 179.539 177.584 -0.097 0.000 1.164 33 A CA 2.059 54.026 52.037 -0.116 0.000 0.644 33 A CB -0.580 18.350 19.000 -0.117 0.000 0.805 33 A HN 0.745 nan 8.150 nan 0.000 0.449 34 S N -0.847 114.783 115.700 -0.117 0.000 2.622 34 S HA 0.149 4.615 4.470 -0.006 0.000 0.236 34 S C 0.356 174.926 174.600 -0.050 0.000 0.956 34 S CA 0.104 58.253 58.200 -0.086 0.000 0.971 34 S CB -0.435 62.700 63.200 -0.107 0.000 0.782 34 S HN 0.533 nan 8.310 nan 0.000 0.468 35 N N 0.274 118.947 118.700 -0.044 0.000 2.708 35 N HA -0.263 4.474 4.740 -0.006 0.000 0.251 35 N C 0.170 175.665 175.510 -0.025 0.000 1.123 35 N CA 1.102 54.139 53.050 -0.021 0.000 0.739 35 N CB -1.939 36.534 38.487 -0.022 0.000 1.113 35 N HN 0.670 nan 8.380 nan 0.000 0.561 36 Y N 0.346 120.523 120.300 -0.204 0.000 2.181 36 Y HA -0.214 4.333 4.550 -0.006 0.000 0.288 36 Y C 1.901 177.684 175.900 -0.194 0.000 1.146 36 Y CA 1.834 59.773 58.100 -0.269 0.000 1.164 36 Y CB -0.219 37.953 38.460 -0.480 0.000 0.982 36 Y HN 0.203 nan 8.280 nan 0.000 0.515 37 Y N -0.090 120.259 120.300 0.082 0.000 2.457 37 Y HA -0.020 4.528 4.550 -0.004 0.000 0.292 37 Y C 0.661 176.548 175.900 -0.021 0.000 1.125 37 Y CA 0.100 58.224 58.100 0.039 0.000 1.254 37 Y CB -0.915 37.617 38.460 0.119 0.000 1.012 37 Y HN -0.018 nan 8.280 nan 0.000 0.555 38 N N 1.065 119.834 118.700 0.114 0.000 2.315 38 N HA 0.102 4.839 4.740 -0.006 0.000 0.270 38 N C 1.354 176.885 175.510 0.034 0.000 1.329 38 N CA 1.544 54.635 53.050 0.068 0.000 0.860 38 N CB 0.418 38.924 38.487 0.032 0.000 1.095 38 N HN 0.563 nan 8.380 nan 0.000 0.487 39 G N 0.769 109.608 108.800 0.066 0.000 2.213 39 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.226 39 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.226 39 G C 0.367 175.345 174.900 0.131 0.000 0.992 39 G CA -0.089 45.058 45.100 0.078 0.000 0.632 39 G HN 0.672 nan 8.290 nan 0.000 0.511 40 C N 1.953 121.290 119.300 0.061 0.000 2.689 40 C HA 0.580 5.036 4.460 -0.006 0.000 0.409 40 C C 1.408 176.349 174.990 -0.082 0.000 1.293 40 C CA 0.164 59.178 59.018 -0.006 0.000 2.136 40 C CB -0.619 27.105 27.740 -0.025 0.000 2.719 40 C HN 0.628 nan 8.230 nan 0.000 0.644 41 I N -0.855 119.634 120.570 -0.134 0.000 2.947 41 I HA 0.631 4.798 4.170 -0.006 0.000 0.314 41 I C -0.944 175.045 176.117 -0.214 0.000 1.028 41 I CA -0.684 60.491 61.300 -0.209 0.000 1.077 41 I CB 0.912 38.792 38.000 -0.201 0.000 1.274 41 I HN 0.351 nan 8.210 nan 0.000 0.485 42 F N 2.766 122.679 119.950 -0.062 0.000 2.335 42 F HA 0.281 4.811 4.527 0.005 0.000 0.365 42 F C 1.623 177.386 175.800 -0.062 0.000 1.122 42 F CA -0.353 57.594 58.000 -0.088 0.000 1.151 42 F CB 0.225 39.170 39.000 -0.092 0.000 1.282 42 F HN 0.503 nan 8.300 nan 0.000 0.513 43 H N 1.762 120.863 119.070 0.051 0.000 2.502 43 H HA 0.155 4.708 4.556 -0.004 0.000 0.283 43 H C 0.403 175.780 175.328 0.082 0.000 1.015 43 H CA 0.309 56.385 56.048 0.047 0.000 1.298 43 H CB 0.317 30.088 29.762 0.015 0.000 1.411 43 H HN 0.431 nan 8.280 nan 0.000 0.556 44 R N 0.953 121.288 120.500 -0.276 0.000 2.483 44 R HA 0.237 4.574 4.340 -0.006 0.000 0.303 44 R C -1.564 174.694 176.300 -0.069 0.000 0.987 44 R CA -0.568 55.476 56.100 -0.093 0.000 0.881 44 R CB 1.135 31.348 30.300 -0.146 0.000 1.177 44 R HN 0.094 nan 8.270 nan 0.000 0.451 45 N N 5.266 123.996 118.700 0.050 0.000 2.573 45 N HA 0.300 5.036 4.740 -0.006 0.000 0.262 45 N C -1.425 174.142 175.510 0.096 0.000 1.029 45 N CA -0.456 52.637 53.050 0.072 0.000 0.882 45 N CB 0.836 39.375 38.487 0.086 0.000 1.204 45 N HN 0.543 nan 8.380 nan 0.000 0.519 46 I N 2.538 123.139 120.570 0.052 0.000 2.337 46 I HA 0.219 4.386 4.170 -0.006 0.000 0.285 46 I C 0.728 176.959 176.117 0.190 0.000 1.041 46 I CA -0.890 60.404 61.300 -0.008 0.000 1.199 46 I CB 0.892 38.806 38.000 -0.143 0.000 1.370 46 I HN 0.316 nan 8.210 nan 0.000 0.470 47 K N 4.634 125.078 120.400 0.074 0.000 2.559 47 K HA -0.034 4.282 4.320 -0.006 0.000 0.279 47 K C 1.330 177.960 176.600 0.050 0.000 0.967 47 K CA 1.358 57.603 56.287 -0.069 0.000 1.000 47 K CB 0.320 32.767 32.500 -0.087 0.000 0.890 47 K HN 0.884 nan 8.250 nan 0.000 0.501 48 G N 3.039 111.827 108.800 -0.020 0.000 2.205 48 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.269 48 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.269 48 G C 0.298 175.393 174.900 0.325 0.000 0.977 48 G CA 0.740 45.913 45.100 0.121 0.000 0.652 48 G HN 0.655 nan 8.290 nan 0.000 0.539 49 F N 0.418 120.500 119.950 0.221 0.000 2.444 49 F HA 0.692 5.215 4.527 -0.008 0.000 0.263 49 F C 0.661 176.491 175.800 0.050 0.000 0.912 49 F CA 1.372 59.434 58.000 0.103 0.000 1.122 49 F CB 0.262 39.242 39.000 -0.034 0.000 1.246 49 F HN 0.506 nan 8.300 nan 0.000 0.752 50 M N -0.008 119.445 119.600 -0.245 0.000 2.822 50 M HA 0.506 4.982 4.480 -0.006 0.000 0.275 50 M C -2.061 173.910 176.300 -0.548 0.000 1.084 50 M CA -0.974 53.880 55.300 -0.742 0.000 0.814 50 M CB 1.682 33.754 32.600 -0.881 0.000 1.693 50 M HN -0.108 nan 8.290 nan 0.000 0.531 51 V N -0.330 119.240 119.914 -0.573 0.000 2.547 51 V HA 0.828 4.944 4.120 -0.006 0.000 0.299 51 V C -0.612 175.402 176.094 -0.134 0.000 1.040 51 V CA -0.461 61.695 62.300 -0.239 0.000 0.913 51 V CB 1.430 33.145 31.823 -0.180 0.000 0.992 51 V HN 0.988 nan 8.190 nan 0.000 0.449 52 Q N 1.221 120.932 119.800 -0.148 0.000 2.377 52 Q HA 0.747 5.083 4.340 -0.006 0.000 0.271 52 Q C -0.757 175.024 176.000 -0.367 0.000 1.077 52 Q CA -0.265 55.394 55.803 -0.241 0.000 0.820 52 Q CB 2.554 31.077 28.738 -0.358 0.000 1.347 52 Q HN 1.051 nan 8.270 nan 0.000 0.444 53 T N -0.063 114.254 114.554 -0.395 0.000 2.637 53 T HA 0.599 4.946 4.350 -0.006 0.000 0.303 53 T C -0.187 174.306 174.700 -0.346 0.000 1.288 53 T CA 0.606 62.458 62.100 -0.415 0.000 1.040 53 T CB 0.950 69.264 68.868 -0.924 0.000 1.644 53 T HN 1.024 nan 8.240 nan 0.000 0.480 54 G N 1.513 110.154 108.800 -0.264 0.000 2.157 54 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.239 54 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.239 54 G C -0.316 174.755 174.900 0.285 0.000 0.982 54 G CA 0.443 45.612 45.100 0.116 0.000 0.650 54 G HN 0.843 nan 8.290 nan 0.000 0.527 55 D N 0.512 120.975 120.400 0.105 0.000 2.454 55 D HA 0.517 5.154 4.640 -0.006 0.000 0.225 55 D C -0.690 175.595 176.300 -0.025 0.000 1.081 55 D CA -2.150 51.862 54.000 0.020 0.000 0.864 55 D CB 1.466 42.139 40.800 -0.211 0.000 1.040 55 D HN 0.072 nan 8.370 nan 0.000 0.517 56 P HA -0.134 nan 4.420 nan 0.000 0.217 56 P C 1.238 178.494 177.300 -0.074 0.000 1.148 56 P CA 1.423 64.455 63.100 -0.114 0.000 0.828 56 P CB 0.183 31.744 31.700 -0.232 0.000 0.783 57 T N -5.430 109.089 114.554 -0.059 0.000 3.088 57 T HA 0.202 4.548 4.350 -0.006 0.000 0.259 57 T C 1.632 176.293 174.700 -0.064 0.000 1.122 57 T CA 0.610 62.680 62.100 -0.050 0.000 1.095 57 T CB -1.139 67.707 68.868 -0.037 0.000 0.930 57 T HN 0.220 nan 8.240 nan 0.000 0.508 58 G N 1.274 110.011 108.800 -0.105 0.000 2.187 58 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.261 58 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.261 58 G C 0.936 175.752 174.900 -0.141 0.000 1.000 58 G CA 1.294 46.321 45.100 -0.121 0.000 0.718 58 G HN 1.015 nan 8.290 nan 0.000 0.519 59 T N -4.055 110.399 114.554 -0.166 0.000 3.040 59 T HA 0.451 4.798 4.350 -0.006 0.000 0.252 59 T C 2.300 176.907 174.700 -0.155 0.000 1.064 59 T CA 1.666 63.703 62.100 -0.106 0.000 1.110 59 T CB 0.481 69.317 68.868 -0.053 0.000 0.921 59 T HN 2.094 nan 8.240 nan 0.000 0.480 60 G N 1.778 110.376 108.800 -0.335 0.000 2.179 60 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.220 60 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.220 60 G C 0.937 175.798 174.900 -0.065 0.000 0.990 60 G CA 0.113 45.044 45.100 -0.281 0.000 0.646 60 G HN 0.574 nan 8.290 nan 0.000 0.517 61 R N 0.194 120.663 120.500 -0.052 0.000 2.446 61 R HA 0.402 4.739 4.340 -0.006 0.000 0.254 61 R C 1.451 177.761 176.300 0.016 0.000 0.918 61 R CA 0.356 56.459 56.100 0.005 0.000 1.069 61 R CB 0.933 31.239 30.300 0.012 0.000 1.194 61 R HN 0.371 nan 8.270 nan 0.000 0.534 62 G N 0.165 108.963 108.800 -0.003 0.000 2.642 62 G HA2 0.567 4.523 3.960 -0.006 0.000 0.291 62 G HA3 0.567 4.523 3.960 -0.006 0.000 0.291 62 G C -0.222 174.729 174.900 0.085 0.000 1.345 62 G CA -0.142 44.978 45.100 0.033 0.000 1.043 62 G HN 0.253 nan 8.290 nan 0.000 0.528 63 G N -1.293 107.588 108.800 0.135 0.000 2.719 63 G HA2 0.077 4.033 3.960 -0.006 0.000 0.686 63 G HA3 0.077 4.033 3.960 -0.006 0.000 0.686 63 G C -0.829 174.179 174.900 0.181 0.000 1.201 63 G CA 0.036 45.280 45.100 0.239 0.000 0.768 63 G HN 0.978 nan 8.290 nan 0.000 0.629 64 N N -1.089 117.694 118.700 0.139 0.000 2.710 64 N HA 0.658 5.395 4.740 -0.006 0.000 0.257 64 N C 0.498 175.958 175.510 -0.083 0.000 1.327 64 N CA -0.221 52.866 53.050 0.063 0.000 0.861 64 N CB 1.574 40.103 38.487 0.070 0.000 1.532 64 N HN 1.263 nan 8.380 nan 0.000 0.499 65 S N 0.957 116.682 115.700 0.041 0.000 2.587 65 S HA 0.033 4.500 4.470 -0.006 0.000 0.260 65 S C 1.327 175.720 174.600 -0.345 0.000 1.353 65 S CA -0.374 57.781 58.200 -0.076 0.000 0.995 65 S CB 0.612 63.973 63.200 0.269 0.000 0.912 65 S HN 0.567 nan 8.310 nan 0.000 0.568 66 I N 0.411 120.564 120.570 -0.694 0.000 2.657 66 I HA -0.030 4.137 4.170 -0.006 0.000 0.261 66 I C 1.183 176.935 176.117 -0.610 0.000 1.212 66 I CA 0.957 61.804 61.300 -0.755 0.000 1.453 66 I CB -0.427 36.981 38.000 -0.986 0.000 1.092 66 I HN 0.659 nan 8.210 nan 0.000 0.452 67 W N 0.213 121.433 121.300 -0.134 0.000 2.942 67 W HA 0.383 5.040 4.660 -0.005 0.000 0.263 67 W C 1.851 178.343 176.519 -0.045 0.000 1.296 67 W CA 0.782 58.078 57.345 -0.083 0.000 1.504 67 W CB -0.869 28.547 29.460 -0.074 0.000 1.096 67 W HN 0.335 nan 8.180 nan 0.000 0.639 68 G N 1.270 110.139 108.800 0.115 0.000 2.143 68 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.249 68 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.249 68 G C -0.085 174.894 174.900 0.130 0.000 0.981 68 G CA 0.553 45.707 45.100 0.090 0.000 0.665 68 G HN 0.158 nan 8.290 nan 0.000 0.528 69 K N -0.010 120.512 120.400 0.203 0.000 2.498 69 K HA 0.542 4.859 4.320 -0.006 0.000 0.254 69 K C -0.098 176.658 176.600 0.260 0.000 0.933 69 K CA -0.952 55.443 56.287 0.179 0.000 0.806 69 K CB 1.224 33.807 32.500 0.139 0.000 1.301 69 K HN 0.037 nan 8.250 nan 0.000 0.432 70 K N 2.650 123.161 120.400 0.186 0.000 2.436 70 K HA 0.177 4.494 4.320 -0.006 0.000 0.275 70 K C 0.206 176.941 176.600 0.224 0.000 0.999 70 K CA 0.097 56.493 56.287 0.182 0.000 0.980 70 K CB -0.129 32.399 32.500 0.046 0.000 0.919 70 K HN 0.508 nan 8.250 nan 0.000 0.484 71 F N -0.832 119.164 119.950 0.077 0.000 2.525 71 F HA 0.524 5.047 4.527 -0.006 0.000 0.346 71 F C 0.121 175.906 175.800 -0.026 0.000 1.072 71 F CA -1.581 56.418 58.000 -0.001 0.000 1.033 71 F CB -0.012 38.998 39.000 0.017 0.000 1.324 71 F HN 0.289 nan 8.300 nan 0.000 0.491 72 E N -0.208 120.026 120.200 0.056 0.000 2.349 72 E HA 0.227 4.574 4.350 -0.006 0.000 0.262 72 E C -1.059 175.455 176.600 -0.143 0.000 1.088 72 E CA -0.625 55.730 56.400 -0.075 0.000 0.899 72 E CB 0.249 29.923 29.700 -0.042 0.000 1.044 72 E HN 0.347 nan 8.360 nan 0.000 0.420 73 D N 1.298 121.544 120.400 -0.257 0.000 2.344 73 D HA 0.068 4.705 4.640 -0.006 0.000 0.244 73 D C -0.302 175.764 176.300 -0.391 0.000 1.134 73 D CA 0.194 53.934 54.000 -0.435 0.000 0.930 73 D CB 0.700 40.995 40.800 -0.842 0.000 1.175 73 D HN 0.405 nan 8.370 nan 0.000 0.437 74 E N 1.311 121.301 120.200 -0.351 0.000 3.374 74 E HA 0.109 4.456 4.350 -0.006 0.000 0.223 74 E C -0.702 175.850 176.600 -0.079 0.000 1.210 74 E CA -0.503 55.805 56.400 -0.154 0.000 0.987 74 E CB 0.444 30.147 29.700 0.005 0.000 1.322 74 E HN 0.305 nan 8.360 nan 0.000 0.404 75 Y N 0.825 121.171 120.300 0.077 0.000 2.426 75 Y HA 0.294 4.840 4.550 -0.006 0.000 0.344 75 Y C 0.938 176.886 175.900 0.080 0.000 1.256 75 Y CA -0.424 57.724 58.100 0.079 0.000 1.451 75 Y CB 1.022 39.521 38.460 0.065 0.000 1.342 75 Y HN 0.133 nan 8.280 nan 0.000 0.600 76 S N -0.108 115.753 115.700 0.269 0.000 2.543 76 S HA 0.335 4.802 4.470 -0.006 0.000 0.271 76 S C -0.106 174.593 174.600 0.166 0.000 1.148 76 S CA -0.808 57.515 58.200 0.204 0.000 0.914 76 S CB 0.813 64.120 63.200 0.178 0.000 1.096 76 S HN 0.611 nan 8.310 nan 0.000 0.471 77 E N 2.401 122.686 120.200 0.143 0.000 2.338 77 E HA -0.019 4.327 4.350 -0.006 0.000 0.197 77 E C 0.397 176.952 176.600 -0.076 0.000 1.007 77 E CA 1.295 57.694 56.400 -0.003 0.000 0.849 77 E CB -0.169 29.472 29.700 -0.098 0.000 0.774 77 E HN 0.768 nan 8.360 nan 0.000 0.506 78 Y N 0.120 120.400 120.300 -0.033 0.000 2.420 78 Y HA 0.112 4.658 4.550 -0.006 0.000 0.292 78 Y C 0.597 176.432 175.900 -0.109 0.000 1.119 78 Y CA 0.100 58.155 58.100 -0.076 0.000 1.229 78 Y CB 0.329 38.728 38.460 -0.103 0.000 1.026 78 Y HN -0.087 nan 8.280 nan 0.000 0.554 79 L N 1.717 122.980 121.223 0.066 0.000 2.265 79 L HA 0.406 4.743 4.340 -0.006 0.000 0.289 79 L C -0.626 176.220 176.870 -0.039 0.000 1.033 79 L CA -0.299 54.529 54.840 -0.020 0.000 0.814 79 L CB 1.134 43.197 42.059 0.007 0.000 1.203 79 L HN -0.058 nan 8.230 nan 0.000 0.423 80 K N 1.121 121.475 120.400 -0.077 0.000 2.477 80 K HA 0.426 4.743 4.320 -0.006 0.000 0.255 80 K C -1.061 175.468 176.600 -0.118 0.000 0.952 80 K CA -1.054 55.185 56.287 -0.080 0.000 0.826 80 K CB 1.993 34.493 32.500 0.000 0.000 1.331 80 K HN 0.422 nan 8.250 nan 0.000 0.437 81 H N 1.354 120.455 119.070 0.051 0.000 2.998 81 H HA 0.063 4.615 4.556 -0.007 0.000 0.241 81 H C 0.438 175.792 175.328 0.043 0.000 1.852 81 H CA -0.043 56.032 56.048 0.045 0.000 1.419 81 H CB -0.633 29.162 29.762 0.055 0.000 1.793 81 H HN 0.588 nan 8.280 nan 0.000 0.553 82 N N 0.174 118.933 118.700 0.099 0.000 2.181 82 N HA 0.084 4.821 4.740 -0.006 0.000 0.207 82 N C -0.271 175.278 175.510 0.065 0.000 1.182 82 N CA -0.076 53.021 53.050 0.078 0.000 0.893 82 N CB 1.193 39.708 38.487 0.047 0.000 1.032 82 N HN 0.190 nan 8.380 nan 0.000 0.513 83 V N 0.925 120.875 119.914 0.060 0.000 3.040 83 V HA 0.364 4.480 4.120 -0.006 0.000 0.312 83 V C -0.901 175.227 176.094 0.057 0.000 1.115 83 V CA -1.151 61.179 62.300 0.051 0.000 0.998 83 V CB 2.480 34.324 31.823 0.034 0.000 1.042 83 V HN 0.200 nan 8.190 nan 0.000 0.433 84 R N 2.776 123.312 120.500 0.059 0.000 2.537 84 R HA 0.472 4.809 4.340 -0.006 0.000 0.280 84 R C 0.851 177.173 176.300 0.037 0.000 1.058 84 R CA 1.190 57.330 56.100 0.067 0.000 1.057 84 R CB 0.541 30.891 30.300 0.083 0.000 0.973 84 R HN 1.675 nan 8.270 nan 0.000 0.438 85 G N 2.358 111.166 108.800 0.013 0.000 2.144 85 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.218 85 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.218 85 G C -0.179 174.676 174.900 -0.074 0.000 0.988 85 G CA -0.057 45.025 45.100 -0.029 0.000 0.659 85 G HN 0.535 nan 8.290 nan 0.000 0.522 86 V N 0.962 120.839 119.914 -0.062 0.000 2.637 86 V HA 0.443 4.560 4.120 -0.006 0.000 0.296 86 V C 0.913 176.872 176.094 -0.226 0.000 1.046 86 V CA -0.259 61.973 62.300 -0.112 0.000 1.066 86 V CB 1.679 33.469 31.823 -0.055 0.000 0.968 86 V HN 0.259 nan 8.190 nan 0.000 0.483 87 V N 4.998 124.670 119.914 -0.404 0.000 2.435 87 V HA 0.608 4.724 4.120 -0.006 0.000 0.290 87 V C 0.131 175.770 176.094 -0.758 0.000 1.030 87 V CA -0.020 61.905 62.300 -0.626 0.000 0.881 87 V CB 1.682 32.972 31.823 -0.888 0.000 0.983 87 V HN 0.986 nan 8.190 nan 0.000 0.445 88 S N 4.338 119.611 115.700 -0.712 0.000 2.661 88 S HA 0.675 5.141 4.470 -0.006 0.000 0.285 88 S C -0.851 173.680 174.600 -0.115 0.000 1.138 88 S CA -0.854 57.116 58.200 -0.383 0.000 0.855 88 S CB 1.873 64.862 63.200 -0.353 0.000 1.136 88 S HN 0.524 nan 8.310 nan 0.000 0.484 89 M N 2.019 121.767 119.600 0.246 0.000 2.233 89 M HA 0.503 4.980 4.480 -0.006 0.000 0.355 89 M C 0.247 176.822 176.300 0.459 0.000 1.191 89 M CA -0.489 55.003 55.300 0.320 0.000 1.101 89 M CB 0.754 33.475 32.600 0.202 0.000 1.592 89 M HN 0.834 nan 8.290 nan 0.000 0.461 90 A N 4.169 127.290 122.820 0.502 0.000 2.304 90 A HA 0.690 5.006 4.320 -0.006 0.000 0.271 90 A C -0.078 177.751 177.584 0.408 0.000 1.091 90 A CA -0.401 51.987 52.037 0.586 0.000 0.812 90 A CB 0.296 19.564 19.000 0.447 0.000 1.056 90 A HN 0.967 nan 8.150 nan 0.000 0.489 91 N N -0.567 118.378 118.700 0.409 0.000 2.961 91 N HA 0.256 4.993 4.740 -0.006 0.000 0.245 91 N C -1.578 174.035 175.510 0.173 0.000 1.404 91 N CA -0.730 52.439 53.050 0.199 0.000 0.880 91 N CB 0.828 39.363 38.487 0.080 0.000 1.461 91 N HN 0.420 nan 8.380 nan 0.000 0.510 92 N N 0.114 118.870 118.700 0.094 0.000 2.806 92 N HA 0.475 5.211 4.740 -0.006 0.000 0.315 92 N C -0.103 175.428 175.510 0.035 0.000 1.738 92 N CA 0.028 53.125 53.050 0.079 0.000 0.993 92 N CB 0.376 38.908 38.487 0.075 0.000 1.324 92 N HN 1.092 nan 8.380 nan 0.000 0.493 93 G N 1.434 110.236 108.800 0.003 0.000 2.459 93 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.685 93 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.685 93 G C -3.353 171.528 174.900 -0.031 0.000 1.303 93 G CA -1.179 43.911 45.100 -0.016 0.000 0.907 93 G HN 0.171 nan 8.290 nan 0.000 0.632 94 P HA 0.082 nan 4.420 nan 0.000 0.263 94 P C 0.246 177.522 177.300 -0.040 0.000 1.175 94 P CA 0.637 63.732 63.100 -0.009 0.000 0.761 94 P CB 0.174 31.888 31.700 0.025 0.000 0.794 95 N N 0.154 118.803 118.700 -0.084 0.000 2.740 95 N HA -0.137 4.599 4.740 -0.006 0.000 0.248 95 N C 0.027 175.469 175.510 -0.114 0.000 1.062 95 N CA 1.555 54.533 53.050 -0.119 0.000 0.704 95 N CB -2.172 36.270 38.487 -0.074 0.000 0.968 95 N HN 0.671 nan 8.380 nan 0.000 0.547 96 T N -3.514 110.966 114.554 -0.123 0.000 3.448 96 T HA 0.193 4.539 4.350 -0.006 0.000 0.271 96 T C -0.016 174.610 174.700 -0.123 0.000 1.002 96 T CA -0.710 61.341 62.100 -0.081 0.000 0.995 96 T CB 0.272 69.128 68.868 -0.020 0.000 1.153 96 T HN 0.006 nan 8.240 nan 0.000 0.510 97 N N 1.250 119.745 118.700 -0.341 0.000 2.470 97 N HA 0.452 5.189 4.740 -0.006 0.000 0.268 97 N C 0.796 176.180 175.510 -0.210 0.000 1.136 97 N CA 0.131 52.884 53.050 -0.495 0.000 0.961 97 N CB 1.833 39.498 38.487 -1.371 0.000 1.067 97 N HN 0.598 nan 8.380 nan 0.000 0.468 98 G N 0.586 109.429 108.800 0.073 0.000 2.694 98 G HA2 0.052 4.009 3.960 -0.006 0.000 0.212 98 G HA3 0.052 4.009 3.960 -0.006 0.000 0.212 98 G C 0.718 175.788 174.900 0.284 0.000 2.030 98 G CA 0.167 45.398 45.100 0.218 0.000 0.731 98 G HN 0.535 nan 8.290 nan 0.000 0.795 99 S N -1.055 114.807 115.700 0.269 0.000 2.631 99 S HA 0.260 4.727 4.470 -0.006 0.000 0.246 99 S C 0.667 175.608 174.600 0.568 0.000 1.068 99 S CA -0.136 58.290 58.200 0.376 0.000 0.995 99 S CB 0.102 63.466 63.200 0.273 0.000 0.944 99 S HN 0.384 nan 8.310 nan 0.000 0.529 100 Q N 1.329 121.371 119.800 0.403 0.000 2.364 100 Q HA 0.495 4.832 4.340 -0.006 0.000 0.267 100 Q C -0.770 175.480 176.000 0.417 0.000 0.999 100 Q CA 0.084 56.090 55.803 0.339 0.000 0.886 100 Q CB 0.465 29.362 28.738 0.264 0.000 1.243 100 Q HN 0.665 nan 8.270 nan 0.000 0.415 101 F N -0.239 119.856 119.950 0.242 0.000 2.685 101 F HA 0.768 5.291 4.527 -0.007 0.000 0.315 101 F C -1.399 174.486 175.800 0.141 0.000 1.126 101 F CA -1.607 56.496 58.000 0.172 0.000 0.950 101 F CB 1.059 40.165 39.000 0.175 0.000 1.360 101 F HN 0.439 nan 8.300 nan 0.000 0.469 102 F N -0.275 119.773 119.950 0.164 0.000 2.650 102 F HA 0.893 5.415 4.527 -0.008 0.000 0.320 102 F C -1.798 173.986 175.800 -0.027 0.000 1.091 102 F CA -1.919 56.036 58.000 -0.074 0.000 0.962 102 F CB 1.649 40.508 39.000 -0.235 0.000 1.363 102 F HN 0.463 nan 8.300 nan 0.000 0.482 103 I N 1.686 122.275 120.570 0.033 0.000 2.447 103 I HA 0.353 4.520 4.170 -0.006 0.000 0.287 103 I C -0.188 175.796 176.117 -0.222 0.000 1.023 103 I CA -0.867 60.363 61.300 -0.117 0.000 1.083 103 I CB 2.384 40.318 38.000 -0.110 0.000 1.245 103 I HN 0.869 nan 8.210 nan 0.000 0.434 104 T N 1.249 115.726 114.554 -0.130 0.000 2.860 104 T HA 0.219 4.566 4.350 -0.006 0.000 0.299 104 T C 0.408 174.985 174.700 -0.205 0.000 1.045 104 T CA 0.198 62.201 62.100 -0.162 0.000 1.071 104 T CB 0.746 69.628 68.868 0.023 0.000 0.985 104 T HN 0.491 nan 8.240 nan 0.000 0.537 105 Y N 0.669 120.972 120.300 0.004 0.000 2.458 105 Y HA 0.472 5.023 4.550 0.001 0.000 0.256 105 Y C 1.554 177.476 175.900 0.038 0.000 1.159 105 Y CA -0.248 57.859 58.100 0.013 0.000 1.261 105 Y CB 0.739 39.205 38.460 0.011 0.000 1.119 105 Y HN 1.145 nan 8.280 nan 0.000 0.524 106 G N -0.046 108.864 108.800 0.184 0.000 2.320 106 G HA2 0.106 4.063 3.960 -0.006 0.000 0.296 106 G HA3 0.106 4.063 3.960 -0.006 0.000 0.296 106 G C -1.730 173.254 174.900 0.140 0.000 1.306 106 G CA -1.218 43.969 45.100 0.146 0.000 0.836 106 G HN -0.139 nan 8.290 nan 0.000 0.517 107 K N 0.401 120.874 120.400 0.122 0.000 2.511 107 K HA 0.166 4.482 4.320 -0.006 0.000 0.280 107 K C -0.478 176.216 176.600 0.157 0.000 1.008 107 K CA 0.688 57.050 56.287 0.125 0.000 1.050 107 K CB 0.250 32.808 32.500 0.097 0.000 0.889 107 K HN 0.324 nan 8.250 nan 0.000 0.484 108 Q N 4.592 124.488 119.800 0.160 0.000 2.632 108 Q HA 0.117 4.453 4.340 -0.006 0.000 0.352 108 Q C -2.076 173.960 176.000 0.059 0.000 0.821 108 Q CA -1.378 54.510 55.803 0.141 0.000 1.060 108 Q CB 1.191 29.968 28.738 0.065 0.000 1.429 108 Q HN 0.575 nan 8.270 nan 0.000 0.391 109 P HA -0.238 nan 4.420 nan 0.000 0.219 109 P C 0.883 178.250 177.300 0.111 0.000 1.145 109 P CA 1.505 64.680 63.100 0.124 0.000 0.813 109 P CB -0.103 31.666 31.700 0.115 0.000 0.771 110 H N -1.296 117.813 119.070 0.064 0.000 2.556 110 H HA 0.157 4.709 4.556 -0.007 0.000 0.268 110 H C 1.500 176.876 175.328 0.080 0.000 0.996 110 H CA 0.146 56.225 56.048 0.053 0.000 1.157 110 H CB -0.792 28.985 29.762 0.026 0.000 1.355 110 H HN 0.217 nan 8.280 nan 0.000 0.597 111 L N 0.339 121.391 121.223 -0.285 0.000 2.515 111 L HA 0.113 4.450 4.340 -0.006 0.000 0.223 111 L C 0.018 176.967 176.870 0.132 0.000 1.079 111 L CA -0.210 54.510 54.840 -0.199 0.000 0.857 111 L CB 0.117 41.704 42.059 -0.787 0.000 1.050 111 L HN -0.014 nan 8.230 nan 0.000 0.476 112 D N 1.204 121.733 120.400 0.215 0.000 2.488 112 D HA 0.045 4.681 4.640 -0.006 0.000 0.238 112 D C 1.086 177.398 176.300 0.019 0.000 1.138 112 D CA 0.517 54.660 54.000 0.238 0.000 0.873 112 D CB 0.794 41.687 40.800 0.154 0.000 1.183 112 D HN -0.021 nan 8.370 nan 0.000 0.458 113 M N 0.608 120.120 119.600 -0.146 0.000 2.939 113 M HA -0.267 4.209 4.480 -0.006 0.000 0.194 113 M C 0.728 176.539 176.300 -0.815 0.000 0.617 113 M CA 1.284 56.180 55.300 -0.673 0.000 0.734 113 M CB -1.624 30.738 32.600 -0.396 0.000 2.637 113 M HN 0.507 nan 8.290 nan 0.000 0.316 114 K N -1.879 118.354 120.400 -0.277 0.000 2.424 114 K HA 0.222 4.538 4.320 -0.006 0.000 0.198 114 K C -0.257 176.216 176.600 -0.213 0.000 1.190 114 K CA 0.584 56.734 56.287 -0.228 0.000 0.935 114 K CB 0.892 33.276 32.500 -0.194 0.000 1.087 114 K HN 0.260 nan 8.250 nan 0.000 0.524 115 Y N 0.481 121.016 120.300 0.392 0.000 2.462 115 Y HA 0.242 4.790 4.550 -0.003 0.000 0.346 115 Y C -0.173 176.046 175.900 0.531 0.000 0.976 115 Y CA -0.982 57.404 58.100 0.476 0.000 1.044 115 Y CB 1.963 40.722 38.460 0.498 0.000 1.230 115 Y HN -0.268 nan 8.280 nan 0.000 0.455 116 T N 3.565 118.412 114.554 0.488 0.000 2.743 116 T HA 0.248 4.594 4.350 -0.006 0.000 0.290 116 T C -0.075 174.812 174.700 0.311 0.000 0.908 116 T CA -0.322 61.974 62.100 0.326 0.000 1.092 116 T CB -0.317 68.632 68.868 0.135 0.000 0.882 116 T HN 0.292 nan 8.240 nan 0.000 0.531 117 V N 6.149 126.192 119.914 0.217 0.000 2.488 117 V HA 0.268 4.385 4.120 -0.006 0.000 0.277 117 V C 0.532 176.744 176.094 0.196 0.000 1.046 117 V CA -0.025 62.307 62.300 0.055 0.000 0.986 117 V CB 0.128 31.879 31.823 -0.120 0.000 0.989 117 V HN 0.966 nan 8.190 nan 0.000 0.475 118 F N 1.940 121.848 119.950 -0.069 0.000 2.899 118 F HA 0.812 5.337 4.527 -0.004 0.000 0.337 118 F C 0.415 175.974 175.800 -0.401 0.000 1.129 118 F CA -0.074 57.872 58.000 -0.089 0.000 1.128 118 F CB 0.226 39.132 39.000 -0.158 0.000 1.154 118 F HN 0.576 nan 8.300 nan 0.000 0.531 119 G N 0.528 108.770 108.800 -0.929 0.000 2.495 119 G HA2 0.496 4.452 3.960 -0.006 0.000 0.294 119 G HA3 0.496 4.452 3.960 -0.006 0.000 0.294 119 G C -2.361 172.116 174.900 -0.706 0.000 1.397 119 G CA -1.039 43.312 45.100 -1.248 0.000 0.790 119 G HN 0.261 nan 8.290 nan 0.000 0.486 120 K N -0.600 119.460 120.400 -0.567 0.000 2.532 120 K HA 0.607 4.924 4.320 -0.006 0.000 0.265 120 K C -1.178 175.307 176.600 -0.191 0.000 0.948 120 K CA -0.700 55.452 56.287 -0.226 0.000 0.842 120 K CB 2.693 35.216 32.500 0.038 0.000 1.392 120 K HN 0.374 nan 8.250 nan 0.000 0.436 121 V N 5.636 125.480 119.914 -0.118 0.000 2.408 121 V HA 0.161 4.277 4.120 -0.006 0.000 0.267 121 V C 1.050 177.123 176.094 -0.035 0.000 1.047 121 V CA -0.135 62.120 62.300 -0.075 0.000 0.937 121 V CB 0.627 32.421 31.823 -0.048 0.000 0.999 121 V HN 0.747 nan 8.190 nan 0.000 0.472 122 I N -0.071 120.482 120.570 -0.028 0.000 4.057 122 I HA 0.563 4.729 4.170 -0.006 0.000 0.334 122 I C 0.187 176.302 176.117 -0.003 0.000 1.308 122 I CA 0.275 61.570 61.300 -0.009 0.000 1.125 122 I CB 0.760 38.756 38.000 -0.007 0.000 1.034 122 I HN 0.583 nan 8.210 nan 0.000 0.401 123 D N 0.124 120.523 120.400 -0.001 0.000 2.769 123 D HA 0.495 5.131 4.640 -0.006 0.000 0.219 123 D C 0.175 176.484 176.300 0.015 0.000 1.245 123 D CA 0.561 54.565 54.000 0.007 0.000 0.801 123 D CB 1.864 42.666 40.800 0.002 0.000 1.598 123 D HN 0.268 nan 8.370 nan 0.000 0.485 124 G N 1.726 110.539 108.800 0.020 0.000 2.138 124 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.193 124 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.193 124 G C 1.064 175.978 174.900 0.024 0.000 0.998 124 G CA 0.249 45.365 45.100 0.027 0.000 0.668 124 G HN 0.496 nan 8.290 nan 0.000 0.516 125 L N 0.581 121.816 121.223 0.021 0.000 2.187 125 L HA -0.101 4.235 4.340 -0.006 0.000 0.213 125 L C 2.893 179.777 176.870 0.024 0.000 1.100 125 L CA 1.977 56.832 54.840 0.024 0.000 0.765 125 L CB -0.207 41.865 42.059 0.022 0.000 0.904 125 L HN 0.552 nan 8.230 nan 0.000 0.437 126 E N -1.136 119.075 120.200 0.019 0.000 2.204 126 E HA -0.152 4.195 4.350 -0.006 0.000 0.194 126 E C 1.883 178.490 176.600 0.011 0.000 0.989 126 E CA 1.518 57.926 56.400 0.013 0.000 0.824 126 E CB -0.652 29.055 29.700 0.012 0.000 0.756 126 E HN 0.433 nan 8.360 nan 0.000 0.477 127 T N 1.858 116.422 114.554 0.017 0.000 2.821 127 T HA -0.086 4.260 4.350 -0.006 0.000 0.267 127 T C 1.834 176.534 174.700 -0.001 0.000 1.046 127 T CA 0.707 62.813 62.100 0.010 0.000 1.139 127 T CB -0.214 68.668 68.868 0.023 0.000 0.871 127 T HN 0.007 nan 8.240 nan 0.000 0.454 128 L N 1.672 122.909 121.223 0.023 0.000 2.083 128 L HA -0.079 4.258 4.340 -0.006 0.000 0.209 128 L C 1.945 178.854 176.870 0.065 0.000 1.083 128 L CA 1.724 56.606 54.840 0.070 0.000 0.752 128 L CB -0.651 41.467 42.059 0.098 0.000 0.899 128 L HN 0.143 nan 8.230 nan 0.000 0.433 129 D N -0.793 119.616 120.400 0.015 0.000 2.144 129 D HA -0.160 4.476 4.640 -0.006 0.000 0.199 129 D C 2.033 178.299 176.300 -0.056 0.000 0.984 129 D CA 0.858 54.838 54.000 -0.032 0.000 0.834 129 D CB 0.100 40.887 40.800 -0.022 0.000 0.955 129 D HN 0.364 nan 8.370 nan 0.000 0.465 130 E N 0.849 121.027 120.200 -0.037 0.000 2.031 130 E HA -0.102 4.244 4.350 -0.006 0.000 0.193 130 E C 2.589 179.148 176.600 -0.068 0.000 0.994 130 E CA 0.270 56.643 56.400 -0.044 0.000 0.800 130 E CB -0.489 29.194 29.700 -0.029 0.000 0.752 130 E HN 0.335 nan 8.360 nan 0.000 0.447 131 L N 0.750 121.925 121.223 -0.081 0.000 2.013 131 L HA -0.225 4.111 4.340 -0.006 0.000 0.212 131 L C 2.631 179.455 176.870 -0.077 0.000 1.073 131 L CA 1.583 56.355 54.840 -0.113 0.000 0.753 131 L CB -0.443 41.513 42.059 -0.173 0.000 0.890 131 L HN 0.198 nan 8.230 nan 0.000 0.432 132 E N 0.275 120.386 120.200 -0.149 0.000 2.265 132 E HA -0.267 4.080 4.350 -0.006 0.000 0.196 132 E C 2.090 178.535 176.600 -0.259 0.000 0.996 132 E CA 0.998 57.120 56.400 -0.463 0.000 0.832 132 E CB 0.134 29.278 29.700 -0.927 0.000 0.756 132 E HN 0.293 nan 8.360 nan 0.000 0.491 133 K N 0.103 120.410 120.400 -0.155 0.000 2.400 133 K HA 0.071 4.387 4.320 -0.006 0.000 0.194 133 K C 0.297 176.861 176.600 -0.059 0.000 1.033 133 K CA -0.169 56.059 56.287 -0.098 0.000 1.021 133 K CB 0.186 32.641 32.500 -0.076 0.000 0.808 133 K HN 0.093 nan 8.250 nan 0.000 0.505 134 L N 3.278 124.470 121.223 -0.052 0.000 2.490 134 L HA 0.085 4.421 4.340 -0.006 0.000 0.274 134 L C -2.105 174.762 176.870 -0.005 0.000 1.201 134 L CA -1.659 53.167 54.840 -0.023 0.000 0.869 134 L CB 0.093 42.139 42.059 -0.022 0.000 1.123 134 L HN 0.003 nan 8.230 nan 0.000 0.484 135 P HA 0.130 nan 4.420 nan 0.000 0.276 135 P C -0.721 176.595 177.300 0.027 0.000 1.230 135 P CA -0.189 62.918 63.100 0.013 0.000 0.776 135 P CB 1.135 32.841 31.700 0.009 0.000 0.888 136 V N 0.547 120.484 119.914 0.038 0.000 3.155 136 V HA 0.592 4.708 4.120 -0.006 0.000 0.313 136 V C -0.259 175.845 176.094 0.016 0.000 1.162 136 V CA -1.114 61.216 62.300 0.051 0.000 1.048 136 V CB 2.211 34.103 31.823 0.114 0.000 1.092 136 V HN 0.400 nan 8.190 nan 0.000 0.447 137 N N 1.066 119.766 118.700 -0.000 0.000 2.402 137 N HA 0.072 4.809 4.740 -0.006 0.000 0.252 137 N C 0.730 176.160 175.510 -0.134 0.000 1.118 137 N CA 0.229 53.251 53.050 -0.046 0.000 0.945 137 N CB 1.342 39.808 38.487 -0.036 0.000 1.147 137 N HN 0.924 nan 8.380 nan 0.000 0.495 138 E N 3.446 123.566 120.200 -0.134 0.000 2.284 138 E HA -0.190 4.157 4.350 -0.006 0.000 0.200 138 E C 0.873 177.234 176.600 -0.399 0.000 1.008 138 E CA 1.644 57.914 56.400 -0.217 0.000 0.829 138 E CB 0.280 29.912 29.700 -0.113 0.000 0.744 138 E HN 0.615 nan 8.360 nan 0.000 0.491 139 K N -1.734 118.488 120.400 -0.296 0.000 2.242 139 K HA 0.048 4.364 4.320 -0.006 0.000 0.200 139 K C 1.749 178.159 176.600 -0.317 0.000 1.050 139 K CA 1.397 57.516 56.287 -0.279 0.000 0.981 139 K CB 0.433 32.851 32.500 -0.136 0.000 0.795 139 K HN 0.227 nan 8.250 nan 0.000 0.477 140 T N -3.901 110.498 114.554 -0.258 0.000 3.003 140 T HA 0.067 4.414 4.350 -0.006 0.000 0.261 140 T C 0.333 175.047 174.700 0.024 0.000 1.003 140 T CA -0.356 61.686 62.100 -0.096 0.000 0.917 140 T CB -0.158 68.708 68.868 -0.004 0.000 1.084 140 T HN 0.251 nan 8.240 nan 0.000 0.522 141 Y N 0.320 120.642 120.300 0.037 0.000 4.668 141 Y HA -0.224 4.321 4.550 -0.008 0.000 0.234 141 Y C 0.649 176.573 175.900 0.039 0.000 1.056 141 Y CA 0.163 58.286 58.100 0.039 0.000 2.025 141 Y CB -1.823 36.665 38.460 0.047 0.000 1.613 141 Y HN 0.362 nan 8.280 nan 0.000 0.653 142 R N 1.945 122.525 120.500 0.133 0.000 2.254 142 R HA 0.375 4.712 4.340 -0.006 0.000 0.318 142 R C -2.638 173.710 176.300 0.080 0.000 1.031 142 R CA -1.665 54.502 56.100 0.112 0.000 0.905 142 R CB 0.817 31.174 30.300 0.095 0.000 1.050 142 R HN -0.212 nan 8.270 nan 0.000 0.456 143 P HA -0.105 nan 4.420 nan 0.000 0.264 143 P C 0.342 177.667 177.300 0.042 0.000 1.179 143 P CA 0.312 63.445 63.100 0.056 0.000 0.763 143 P CB 0.549 32.281 31.700 0.053 0.000 0.806 144 L N 1.201 122.443 121.223 0.032 0.000 2.131 144 L HA -0.111 4.225 4.340 -0.006 0.000 0.210 144 L C 1.197 178.085 176.870 0.031 0.000 1.092 144 L CA 1.379 56.235 54.840 0.026 0.000 0.759 144 L CB -0.442 41.629 42.059 0.020 0.000 0.903 144 L HN 0.499 nan 8.230 nan 0.000 0.435 145 N N -0.369 118.352 118.700 0.034 0.000 2.321 145 N HA 0.125 4.862 4.740 -0.006 0.000 0.299 145 N C -1.163 174.369 175.510 0.038 0.000 1.048 145 N CA -0.795 52.280 53.050 0.042 0.000 0.836 145 N CB 1.361 39.875 38.487 0.046 0.000 1.269 145 N HN -0.083 nan 8.380 nan 0.000 0.486 146 D N 1.660 122.080 120.400 0.034 0.000 2.425 146 D HA 0.101 4.738 4.640 -0.006 0.000 0.247 146 D C -0.455 175.805 176.300 -0.066 0.000 1.147 146 D CA 0.294 54.256 54.000 -0.063 0.000 0.879 146 D CB 1.315 42.043 40.800 -0.120 0.000 1.179 146 D HN 0.057 nan 8.370 nan 0.000 0.456 147 V N 3.743 123.606 119.914 -0.084 0.000 2.378 147 V HA 0.231 4.347 4.120 -0.006 0.000 0.288 147 V C -0.285 175.857 176.094 0.080 0.000 1.016 147 V CA -0.759 61.604 62.300 0.105 0.000 0.840 147 V CB 1.065 33.000 31.823 0.187 0.000 0.994 147 V HN 0.484 nan 8.190 nan 0.000 0.431 148 H N 3.338 122.528 119.070 0.201 0.000 2.615 148 H HA 0.659 5.211 4.556 -0.007 0.000 0.346 148 H C -0.365 175.055 175.328 0.152 0.000 1.200 148 H CA -1.047 55.075 56.048 0.124 0.000 1.264 148 H CB 1.348 31.153 29.762 0.071 0.000 1.699 148 H HN 0.501 nan 8.280 nan 0.000 0.567 149 I N 1.980 122.664 120.570 0.189 0.000 2.307 149 I HA 0.110 4.276 4.170 -0.006 0.000 0.289 149 I C 0.791 177.008 176.117 0.166 0.000 1.021 149 I CA -0.248 61.146 61.300 0.157 0.000 1.224 149 I CB 1.067 39.095 38.000 0.046 0.000 1.376 149 I HN 0.578 nan 8.210 nan 0.000 0.470 150 K N 2.974 123.479 120.400 0.176 0.000 1.991 150 K HA -0.038 4.278 4.320 -0.006 0.000 0.207 150 K C 0.194 176.863 176.600 0.115 0.000 1.045 150 K CA 1.099 57.460 56.287 0.122 0.000 0.937 150 K CB 0.046 32.613 32.500 0.112 0.000 0.720 150 K HN 0.531 nan 8.250 nan 0.000 0.438 151 D N -1.601 118.903 120.400 0.173 0.000 2.626 151 D HA 0.463 5.099 4.640 -0.006 0.000 0.278 151 D C -1.610 174.829 176.300 0.230 0.000 1.211 151 D CA -0.657 53.447 54.000 0.173 0.000 0.903 151 D CB 1.578 42.464 40.800 0.142 0.000 1.408 151 D HN -0.085 nan 8.370 nan 0.000 0.454 152 I N 0.401 121.072 120.570 0.168 0.000 2.647 152 I HA 0.377 4.544 4.170 -0.006 0.000 0.295 152 I C -0.623 175.522 176.117 0.047 0.000 1.078 152 I CA -0.599 60.740 61.300 0.065 0.000 1.048 152 I CB 2.541 40.553 38.000 0.019 0.000 1.239 152 I HN 0.171 nan 8.210 nan 0.000 0.421 153 T N 6.130 120.646 114.554 -0.064 0.000 2.792 153 T HA 0.570 4.917 4.350 -0.006 0.000 0.280 153 T C -0.266 174.235 174.700 -0.332 0.000 0.990 153 T CA -0.313 61.723 62.100 -0.107 0.000 0.960 153 T CB 1.059 69.938 68.868 0.019 0.000 0.939 153 T HN 0.250 nan 8.240 nan 0.000 0.439 154 I N 4.442 124.868 120.570 -0.240 0.000 2.306 154 I HA 0.202 4.368 4.170 -0.006 0.000 0.288 154 I C 0.201 176.204 176.117 -0.190 0.000 1.036 154 I CA -0.846 60.321 61.300 -0.221 0.000 1.221 154 I CB 0.477 38.413 38.000 -0.106 0.000 1.385 154 I HN 0.530 nan 8.210 nan 0.000 0.472 155 H N 6.026 125.111 119.070 0.025 0.000 3.086 155 H HA 0.244 4.796 4.556 -0.007 0.000 0.265 155 H C 0.398 175.744 175.328 0.031 0.000 1.092 155 H CA -0.362 55.703 56.048 0.029 0.000 1.487 155 H CB 0.416 30.194 29.762 0.026 0.000 1.514 155 H HN 0.653 nan 8.280 nan 0.000 0.497 156 A N 3.990 126.892 122.820 0.136 0.000 2.477 156 A HA 0.023 4.340 4.320 -0.006 0.000 0.246 156 A C 0.793 178.443 177.584 0.110 0.000 1.078 156 A CA -0.338 51.762 52.037 0.104 0.000 0.770 156 A CB -0.102 18.949 19.000 0.086 0.000 1.011 156 A HN 0.740 nan 8.150 nan 0.000 0.494 157 N N 2.017 120.780 118.700 0.104 0.000 2.439 157 N HA 0.457 5.194 4.740 -0.006 0.000 0.249 157 N C -2.708 172.879 175.510 0.128 0.000 1.003 157 N CA -1.542 51.565 53.050 0.096 0.000 0.942 157 N CB 0.347 38.877 38.487 0.072 0.000 1.115 157 N HN 0.345 nan 8.380 nan 0.000 0.505 158 P HA -0.103 nan 4.420 nan 0.000 0.240 158 P C -1.065 176.358 177.300 0.205 0.000 1.079 158 P CA 0.795 63.964 63.100 0.114 0.000 0.839 158 P CB -0.057 31.689 31.700 0.076 0.000 0.750 159 F N 2.189 122.146 119.950 0.012 0.000 1.810 159 F HA 0.504 5.027 4.527 -0.006 0.000 0.238 159 F C -1.063 174.741 175.800 0.008 0.000 1.266 159 F CA 0.783 58.789 58.000 0.009 0.000 1.250 159 F CB -0.199 38.807 39.000 0.010 0.000 2.041 159 F HN 0.363 nan 8.300 nan 0.000 0.119 160 A N 0.000 122.643 122.820 -0.295 0.000 2.254 160 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 160 A CA 0.000 51.820 52.037 -0.362 0.000 0.836 160 A CB 0.000 18.492 19.000 -0.847 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486