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 1yhq_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 H N 1.711 120.764 119.070 -0.028 0.000 2.533 2 H HA 0.831 5.387 4.556 -0.000 0.000 0.343 2 H C -0.129 175.204 175.328 0.008 0.000 1.160 2 H CA -0.731 55.337 56.048 0.035 0.000 1.218 2 H CB 1.966 31.807 29.762 0.133 0.000 1.566 2 H HN 0.737 nan 8.280 nan 0.000 0.522 3 A N 3.344 126.265 122.820 0.169 0.000 2.271 3 A HA 0.386 4.706 4.320 -0.000 0.000 0.317 3 A C -0.750 176.883 177.584 0.081 0.000 1.245 3 A CA -0.558 51.523 52.037 0.072 0.000 0.857 3 A CB 0.188 19.206 19.000 0.030 0.000 1.175 3 A HN 0.559 nan 8.150 nan 0.000 0.512 4 L N 3.584 124.842 121.223 0.059 0.000 2.272 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 4 L C -1.013 175.883 176.870 0.044 0.000 1.032 4 L CA -0.645 54.231 54.840 0.061 0.000 0.810 4 L CB 1.728 43.805 42.059 0.030 0.000 1.205 4 L HN 0.458 nan 8.230 nan 0.000 0.422 5 V N 3.770 123.709 119.914 0.042 0.000 2.483 5 V HA 0.225 4.345 4.120 -0.000 0.000 0.297 5 V C -0.130 175.997 176.094 0.055 0.000 1.027 5 V CA -0.697 61.630 62.300 0.045 0.000 0.855 5 V CB 1.681 33.516 31.823 0.021 0.000 0.995 5 V HN 0.746 nan 8.190 nan 0.000 0.424 6 Q N 3.829 123.672 119.800 0.073 0.000 2.286 6 Q HA 0.381 4.721 4.340 -0.000 0.000 0.267 6 Q C -0.106 175.940 176.000 0.077 0.000 1.028 6 Q CA 0.052 55.900 55.803 0.074 0.000 0.901 6 Q CB 0.885 29.656 28.738 0.055 0.000 1.183 6 Q HN 0.815 nan 8.270 nan 0.000 0.392 7 L N 3.199 124.466 121.223 0.074 0.000 2.701 7 L HA 0.346 4.686 4.340 -0.000 0.000 0.238 7 L C 0.274 177.195 176.870 0.085 0.000 1.106 7 L CA -0.001 54.874 54.840 0.058 0.000 0.898 7 L CB 0.413 42.444 42.059 -0.047 0.000 1.188 7 L HN 0.547 nan 8.230 nan 0.000 0.508 8 R N 0.157 120.733 120.500 0.127 0.000 2.534 8 R HA 0.476 4.816 4.340 -0.000 0.000 0.301 8 R C 0.139 176.525 176.300 0.143 0.000 0.961 8 R CA -0.519 55.682 56.100 0.168 0.000 0.871 8 R CB 1.928 32.400 30.300 0.285 0.000 1.170 8 R HN -0.018 nan 8.270 nan 0.000 0.446 9 G N 0.775 109.630 108.800 0.091 0.000 2.716 9 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.251 9 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.251 9 G C 0.768 175.658 174.900 -0.016 0.000 1.224 9 G CA -0.265 44.856 45.100 0.034 0.000 0.891 9 G HN 0.862 nan 8.290 nan 0.000 0.561 10 E N -1.197 118.971 120.200 -0.053 0.000 2.208 10 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 10 E C 0.682 177.226 176.600 -0.092 0.000 0.988 10 E CA 0.084 56.422 56.400 -0.105 0.000 0.828 10 E CB -0.145 29.502 29.700 -0.088 0.000 0.763 10 E HN 0.125 nan 8.360 nan 0.000 0.478 11 V N 3.435 123.320 119.914 -0.048 0.000 2.509 11 V HA -0.112 4.008 4.120 -0.000 0.000 0.297 11 V C 0.262 176.328 176.094 -0.046 0.000 1.014 11 V CA 0.712 62.989 62.300 -0.040 0.000 1.127 11 V CB -0.236 31.577 31.823 -0.017 0.000 0.925 11 V HN 0.498 nan 8.190 nan 0.000 0.480 12 N N 0.848 119.508 118.700 -0.066 0.000 2.965 12 N HA -0.190 4.550 4.740 -0.000 0.000 0.232 12 N C 0.092 175.511 175.510 -0.153 0.000 0.913 12 N CA 1.603 54.603 53.050 -0.083 0.000 0.981 12 N CB -0.889 37.571 38.487 -0.044 0.000 1.077 12 N HN 0.907 nan 8.380 nan 0.000 0.589 13 M N 0.380 119.859 119.600 -0.202 0.000 2.235 13 M HA 0.309 4.789 4.480 -0.000 0.000 0.351 13 M C 0.339 176.465 176.300 -0.291 0.000 1.178 13 M CA -0.252 54.830 55.300 -0.365 0.000 1.143 13 M CB 0.762 32.938 32.600 -0.707 0.000 1.530 13 M HN -0.040 nan 8.290 nan 0.000 0.461 14 H N 2.778 121.756 119.070 -0.153 0.000 3.092 14 H HA -0.025 4.531 4.556 -0.000 0.000 0.332 14 H C 0.838 176.091 175.328 -0.125 0.000 1.029 14 H CA 0.802 56.793 56.048 -0.095 0.000 1.376 14 H CB 0.540 30.273 29.762 -0.049 0.000 1.329 14 H HN 0.848 nan 8.280 nan 0.000 0.598 15 T N 1.808 116.393 114.554 0.051 0.000 2.746 15 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 15 T C 1.466 176.152 174.700 -0.023 0.000 1.039 15 T CA 1.520 63.613 62.100 -0.011 0.000 1.142 15 T CB -0.091 68.775 68.868 -0.004 0.000 0.866 15 T HN 0.699 nan 8.240 nan 0.000 0.444 16 D N 1.162 121.558 120.400 -0.007 0.000 2.264 16 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 16 D C 1.829 178.107 176.300 -0.037 0.000 0.966 16 D CA 0.660 54.643 54.000 -0.028 0.000 0.864 16 D CB -0.609 40.169 40.800 -0.036 0.000 0.933 16 D HN 0.409 nan 8.370 nan 0.000 0.499 17 I N -0.238 120.311 120.570 -0.034 0.000 2.480 17 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 17 I C 2.692 178.730 176.117 -0.133 0.000 1.124 17 I CA 0.511 61.768 61.300 -0.070 0.000 1.444 17 I CB -0.220 37.725 38.000 -0.091 0.000 1.098 17 I HN 0.015 nan 8.210 nan 0.000 0.428 18 Q N 0.819 120.529 119.800 -0.149 0.000 2.123 18 Q HA -0.207 4.133 4.340 -0.000 0.000 0.199 18 Q C 1.540 177.466 176.000 -0.123 0.000 0.966 18 Q CA 1.428 57.134 55.803 -0.161 0.000 0.845 18 Q CB 0.201 28.850 28.738 -0.148 0.000 0.907 18 Q HN 0.399 nan 8.270 nan 0.000 0.439 19 D N -0.501 119.846 120.400 -0.089 0.000 2.178 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 19 D C 1.704 177.957 176.300 -0.078 0.000 0.974 19 D CA 1.375 55.333 54.000 -0.071 0.000 0.841 19 D CB -0.181 40.590 40.800 -0.049 0.000 0.953 19 D HN 0.231 nan 8.370 nan 0.000 0.478 20 T N 1.074 115.583 114.554 -0.076 0.000 2.708 20 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 20 T C 2.215 176.867 174.700 -0.080 0.000 1.037 20 T CA 0.519 62.579 62.100 -0.066 0.000 1.146 20 T CB -0.266 68.571 68.868 -0.052 0.000 0.865 20 T HN 0.132 nan 8.240 nan 0.000 0.435 21 L N 0.639 121.799 121.223 -0.105 0.000 2.079 21 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 21 L C 2.687 179.431 176.870 -0.210 0.000 1.081 21 L CA 1.433 56.196 54.840 -0.129 0.000 0.752 21 L CB -0.539 41.435 42.059 -0.141 0.000 0.896 21 L HN 0.354 nan 8.230 nan 0.000 0.433 22 E N -0.341 119.710 120.200 -0.248 0.000 2.150 22 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 22 E C 2.273 178.761 176.600 -0.187 0.000 0.985 22 E CA 0.984 57.155 56.400 -0.382 0.000 0.814 22 E CB -0.026 29.546 29.700 -0.213 0.000 0.752 22 E HN 0.496 nan 8.360 nan 0.000 0.466 23 M N 0.139 119.683 119.600 -0.094 0.000 2.394 23 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 23 M C 1.422 177.720 176.300 -0.004 0.000 1.073 23 M CA 0.934 56.214 55.300 -0.033 0.000 1.111 23 M CB 0.175 32.753 32.600 -0.036 0.000 1.401 23 M HN 0.076 nan 8.290 nan 0.000 0.448 24 L N 0.614 121.823 121.223 -0.025 0.000 2.653 24 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 24 L C 0.168 177.033 176.870 -0.008 0.000 1.169 24 L CA -0.213 54.642 54.840 0.024 0.000 0.951 24 L CB -0.549 41.525 42.059 0.024 0.000 1.181 24 L HN 0.423 nan 8.230 nan 0.000 0.460 25 N N 0.760 119.436 118.700 -0.040 0.000 2.778 25 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 25 N C 0.144 175.634 175.510 -0.033 0.000 1.069 25 N CA 1.240 54.294 53.050 0.005 0.000 0.831 25 N CB -1.378 37.156 38.487 0.078 0.000 1.142 25 N HN 0.562 nan 8.380 nan 0.000 0.573 26 I N -1.784 118.678 120.570 -0.180 0.000 2.321 26 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 26 I C 0.482 176.386 176.117 -0.356 0.000 0.998 26 I CA -0.450 60.798 61.300 -0.088 0.000 1.227 26 I CB 1.000 38.989 38.000 -0.018 0.000 1.368 26 I HN -0.067 nan 8.210 nan 0.000 0.466 27 H N 4.441 123.452 119.070 -0.098 0.000 3.058 27 H HA 0.434 4.990 4.556 -0.000 0.000 0.266 27 H C -0.675 174.205 175.328 -0.747 0.000 1.135 27 H CA -0.215 55.606 56.048 -0.378 0.000 1.174 27 H CB 0.294 29.799 29.762 -0.429 0.000 1.581 27 H HN 0.588 nan 8.280 nan 0.000 0.553 28 H N -0.932 118.008 119.070 -0.218 0.000 3.008 28 H HA 0.247 4.803 4.556 -0.000 0.000 0.354 28 H C -0.506 174.653 175.328 -0.281 0.000 1.252 28 H CA -0.906 54.910 56.048 -0.387 0.000 1.117 28 H CB 1.476 30.742 29.762 -0.827 0.000 1.857 28 H HN -0.135 nan 8.280 nan 0.000 0.547 29 V N 2.391 122.291 119.914 -0.023 0.000 2.740 29 V HA -0.058 4.062 4.120 -0.000 0.000 0.303 29 V C 0.631 176.759 176.094 0.057 0.000 1.054 29 V CA 0.299 62.613 62.300 0.023 0.000 1.106 29 V CB 0.274 32.119 31.823 0.036 0.000 0.957 29 V HN 0.884 nan 8.190 nan 0.000 0.486 30 N N 0.971 119.738 118.700 0.111 0.000 2.965 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 30 N C 0.149 175.813 175.510 0.256 0.000 0.913 30 N CA 1.113 54.257 53.050 0.157 0.000 0.981 30 N CB -1.452 37.116 38.487 0.135 0.000 1.077 30 N HN 0.900 nan 8.380 nan 0.000 0.589 31 H N -0.323 118.792 119.070 0.074 0.000 2.610 31 H HA 0.404 4.960 4.556 -0.000 0.000 0.336 31 H C 0.183 175.537 175.328 0.042 0.000 1.087 31 H CA -0.145 55.945 56.048 0.069 0.000 1.405 31 H CB 1.377 31.201 29.762 0.104 0.000 1.460 31 H HN 0.280 nan 8.280 nan 0.000 0.538 32 C N 3.419 122.777 119.300 0.096 0.000 2.454 32 C HA 0.630 5.090 4.460 -0.000 0.000 0.336 32 C C 0.177 175.179 174.990 0.020 0.000 1.189 32 C CA -0.054 58.992 59.018 0.048 0.000 1.877 32 C CB 1.564 29.318 27.740 0.023 0.000 2.348 32 C HN 0.859 nan 8.230 nan 0.000 0.508 33 T N 3.185 117.747 114.554 0.013 0.000 2.843 33 T HA 0.586 4.936 4.350 -0.000 0.000 0.302 33 T C -1.699 172.989 174.700 -0.020 0.000 1.232 33 T CA -0.463 61.634 62.100 -0.006 0.000 1.009 33 T CB 1.033 69.901 68.868 0.001 0.000 1.254 33 T HN 0.689 nan 8.240 nan 0.000 0.504 34 L N 3.016 124.211 121.223 -0.046 0.000 2.287 34 L HA 0.809 5.149 4.340 -0.000 0.000 0.287 34 L C -0.405 176.380 176.870 -0.141 0.000 1.022 34 L CA -1.125 53.674 54.840 -0.068 0.000 0.814 34 L CB 1.646 43.663 42.059 -0.070 0.000 1.217 34 L HN 0.380 nan 8.230 nan 0.000 0.420 35 V N 5.384 125.194 119.914 -0.174 0.000 2.588 35 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 35 V C -2.422 173.429 176.094 -0.406 0.000 1.042 35 V CA -2.109 59.954 62.300 -0.395 0.000 0.877 35 V CB 2.634 34.232 31.823 -0.375 0.000 0.996 35 V HN 0.484 nan 8.190 nan 0.000 0.425 36 P HA 0.223 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.253 177.300 -0.254 0.000 1.215 36 P CA 0.045 62.948 63.100 -0.328 0.000 0.780 36 P CB 0.365 31.917 31.700 -0.246 0.000 0.898 37 E N 1.129 121.224 120.200 -0.176 0.000 1.924 37 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 37 E C -0.338 176.253 176.600 -0.016 0.000 1.088 37 E CA -0.087 56.236 56.400 -0.128 0.000 0.909 37 E CB 0.032 29.599 29.700 -0.223 0.000 1.112 37 E HN 0.386 nan 8.360 nan 0.000 0.425 38 T N 0.615 115.218 114.554 0.082 0.000 2.940 38 T HA 0.115 4.465 4.350 -0.000 0.000 0.288 38 T C 0.743 175.490 174.700 0.078 0.000 1.045 38 T CA -0.821 61.337 62.100 0.096 0.000 1.018 38 T CB 1.439 70.408 68.868 0.170 0.000 1.151 38 T HN 0.220 nan 8.240 nan 0.000 0.529 39 D N 0.830 121.254 120.400 0.040 0.000 2.117 39 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 39 D C 2.180 178.482 176.300 0.004 0.000 0.982 39 D CA 1.131 55.144 54.000 0.021 0.000 0.828 39 D CB -0.243 40.561 40.800 0.007 0.000 0.967 39 D HN 0.553 nan 8.370 nan 0.000 0.464 40 A N 0.421 123.225 122.820 -0.026 0.000 1.877 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 40 A C 2.086 179.592 177.584 -0.130 0.000 1.186 40 A CA 1.175 53.145 52.037 -0.111 0.000 0.620 40 A CB -1.161 17.721 19.000 -0.197 0.000 0.822 40 A HN 0.258 nan 8.150 nan 0.000 0.443 41 Y N -0.902 119.378 120.300 -0.033 0.000 2.314 41 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 41 Y C 2.645 178.514 175.900 -0.052 0.000 1.129 41 Y CA 1.457 59.532 58.100 -0.043 0.000 1.201 41 Y CB -0.106 38.329 38.460 -0.043 0.000 0.999 41 Y HN 0.241 nan 8.280 nan 0.000 0.541 42 R N -0.006 120.560 120.500 0.110 0.000 2.081 42 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 42 R C 2.484 178.789 176.300 0.010 0.000 1.131 42 R CA 1.369 57.502 56.100 0.054 0.000 0.960 42 R CB -0.707 29.624 30.300 0.053 0.000 0.856 42 R HN 0.440 nan 8.270 nan 0.000 0.436 43 G N 0.453 109.253 108.800 -0.000 0.000 2.418 43 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 43 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 43 G C 1.425 176.308 174.900 -0.028 0.000 1.158 43 G CA 0.798 45.888 45.100 -0.016 0.000 0.771 43 G HN 0.216 nan 8.290 nan 0.000 0.545 44 M N 0.648 120.230 119.600 -0.030 0.000 2.080 44 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 44 M C 2.858 179.127 176.300 -0.051 0.000 1.068 44 M CA 1.866 57.147 55.300 -0.032 0.000 1.109 44 M CB -0.597 31.994 32.600 -0.014 0.000 1.342 44 M HN 0.249 nan 8.290 nan 0.000 0.405 45 V N -1.700 118.160 119.914 -0.091 0.000 2.515 45 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 45 V C 2.355 178.309 176.094 -0.234 0.000 1.058 45 V CA 1.660 63.813 62.300 -0.244 0.000 1.064 45 V CB -1.619 29.920 31.823 -0.473 0.000 0.675 45 V HN 0.378 nan 8.190 nan 0.000 0.461 46 A N 0.409 123.151 122.820 -0.130 0.000 1.933 46 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 46 A C 2.412 179.994 177.584 -0.003 0.000 1.175 46 A CA 2.104 54.113 52.037 -0.047 0.000 0.628 46 A CB -0.602 18.395 19.000 -0.006 0.000 0.814 46 A HN 0.629 nan 8.150 nan 0.000 0.444 47 K N -0.567 119.831 120.400 -0.004 0.000 2.155 47 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 47 K C 1.149 177.799 176.600 0.082 0.000 1.052 47 K CA 1.232 57.537 56.287 0.031 0.000 0.948 47 K CB -0.027 32.477 32.500 0.008 0.000 0.728 47 K HN 0.245 nan 8.250 nan 0.000 0.448 48 V N 2.015 121.963 119.914 0.058 0.000 3.647 48 V HA -0.092 4.028 4.120 -0.000 0.000 0.279 48 V C 1.729 177.923 176.094 0.167 0.000 1.314 48 V CA 0.381 62.762 62.300 0.135 0.000 1.125 48 V CB -0.235 31.617 31.823 0.048 0.000 0.907 48 V HN 0.455 nan 8.190 nan 0.000 0.434 49 N N 1.632 120.385 118.700 0.088 0.000 2.242 49 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 49 N C 1.102 176.669 175.510 0.096 0.000 1.000 49 N CA 2.035 55.156 53.050 0.119 0.000 0.885 49 N CB 0.031 38.588 38.487 0.117 0.000 0.988 49 N HN 0.527 nan 8.380 nan 0.000 0.444 50 D N -1.370 119.033 120.400 0.006 0.000 2.339 50 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 50 D C 0.153 176.106 176.300 -0.578 0.000 1.050 50 D CA 0.250 54.072 54.000 -0.297 0.000 0.856 50 D CB -0.011 40.510 40.800 -0.465 0.000 0.922 50 D HN 0.354 nan 8.370 nan 0.000 0.518 51 F N 0.211 120.175 119.950 0.023 0.000 2.724 51 F HA 0.247 4.774 4.527 -0.000 0.000 0.310 51 F C 0.307 176.113 175.800 0.010 0.000 1.107 51 F CA -0.364 57.640 58.000 0.005 0.000 1.218 51 F CB 0.979 39.976 39.000 -0.005 0.000 1.042 51 F HN -0.303 nan 8.300 nan 0.000 0.540 52 V N -0.173 119.831 119.914 0.149 0.000 3.182 52 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 52 V C -1.369 174.793 176.094 0.115 0.000 1.240 52 V CA -1.005 61.370 62.300 0.125 0.000 1.063 52 V CB 2.262 34.165 31.823 0.133 0.000 1.076 52 V HN -0.038 nan 8.190 nan 0.000 0.446 53 A N 2.519 125.374 122.820 0.059 0.000 2.359 53 A HA 0.953 5.273 4.320 -0.000 0.000 0.303 53 A C -1.216 176.329 177.584 -0.065 0.000 1.066 53 A CA -0.367 51.595 52.037 -0.125 0.000 0.730 53 A CB 1.115 19.927 19.000 -0.313 0.000 1.211 53 A HN 1.552 nan 8.150 nan 0.000 0.439 54 F N 0.339 120.105 119.950 -0.308 0.000 2.645 54 F HA 0.938 5.465 4.527 -0.000 0.000 0.310 54 F C -0.008 175.614 175.800 -0.296 0.000 1.102 54 F CA -0.208 57.641 58.000 -0.252 0.000 0.952 54 F CB 1.320 40.219 39.000 -0.168 0.000 1.326 54 F HN 1.346 nan 8.300 nan 0.000 0.456 55 G N 0.744 109.386 108.800 -0.263 0.000 2.316 55 G HA2 0.329 4.289 3.960 -0.000 0.000 0.296 55 G HA3 0.329 4.289 3.960 -0.000 0.000 0.296 55 G C -2.371 172.524 174.900 -0.009 0.000 1.399 55 G CA -0.969 43.912 45.100 -0.365 0.000 0.833 55 G HN 1.044 nan 8.290 nan 0.000 0.565 56 E N 1.351 121.639 120.200 0.146 0.000 2.152 56 E HA 0.465 4.815 4.350 -0.000 0.000 0.285 56 E C -1.991 174.656 176.600 0.077 0.000 1.043 56 E CA -1.747 54.776 56.400 0.204 0.000 0.839 56 E CB 1.349 31.175 29.700 0.210 0.000 1.069 56 E HN 0.255 nan 8.360 nan 0.000 0.399 57 P HA 0.043 nan 4.420 nan 0.000 0.278 57 P C -0.662 176.654 177.300 0.027 0.000 1.258 57 P CA -0.525 62.592 63.100 0.028 0.000 0.811 57 P CB 1.251 32.961 31.700 0.017 0.000 1.063 58 S N -0.068 115.646 115.700 0.024 0.000 2.617 58 S HA 0.075 4.545 4.470 -0.000 0.000 0.269 58 S C 1.433 176.051 174.600 0.030 0.000 1.292 58 S CA -0.169 58.048 58.200 0.028 0.000 1.010 58 S CB 0.977 64.193 63.200 0.026 0.000 0.944 58 S HN 0.465 nan 8.310 nan 0.000 0.536 59 Q N 1.318 121.144 119.800 0.043 0.000 2.096 59 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 59 Q C 1.773 177.797 176.000 0.040 0.000 0.993 59 Q CA 2.681 58.517 55.803 0.055 0.000 0.862 59 Q CB -0.541 28.249 28.738 0.087 0.000 0.915 59 Q HN 0.920 nan 8.270 nan 0.000 0.416 60 E N -0.819 119.401 120.200 0.034 0.000 2.038 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 60 E C 2.114 178.725 176.600 0.017 0.000 1.000 60 E CA 1.702 58.117 56.400 0.025 0.000 0.803 60 E CB -0.453 29.259 29.700 0.021 0.000 0.750 60 E HN 0.386 nan 8.360 nan 0.000 0.448 61 T N 2.211 116.775 114.554 0.016 0.000 2.635 61 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 61 T C 1.898 176.601 174.700 0.005 0.000 1.040 61 T CA 1.297 63.403 62.100 0.010 0.000 1.156 61 T CB -0.392 68.483 68.868 0.011 0.000 0.863 61 T HN 0.030 nan 8.240 nan 0.000 0.430 62 L N 1.320 122.547 121.223 0.006 0.000 2.079 62 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 62 L C 2.274 179.141 176.870 -0.005 0.000 1.081 62 L CA 1.797 56.635 54.840 -0.003 0.000 0.752 62 L CB -0.712 41.343 42.059 -0.006 0.000 0.896 62 L HN 0.288 nan 8.230 nan 0.000 0.433 63 E N -1.414 118.790 120.200 0.005 0.000 2.072 63 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 63 E C 1.938 178.538 176.600 0.001 0.000 0.985 63 E CA 1.660 58.065 56.400 0.008 0.000 0.801 63 E CB -0.102 29.610 29.700 0.020 0.000 0.750 63 E HN 0.549 nan 8.360 nan 0.000 0.452 64 T N 0.505 115.059 114.554 0.001 0.000 2.708 64 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 64 T C 2.044 176.736 174.700 -0.012 0.000 1.037 64 T CA 1.093 63.191 62.100 -0.004 0.000 1.146 64 T CB -0.211 68.656 68.868 -0.003 0.000 0.865 64 T HN -0.020 nan 8.240 nan 0.000 0.435 65 V N 1.394 121.300 119.914 -0.013 0.000 2.343 65 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 65 V C 2.491 178.565 176.094 -0.033 0.000 1.051 65 V CA 1.363 63.651 62.300 -0.020 0.000 1.036 65 V CB -0.643 31.171 31.823 -0.015 0.000 0.654 65 V HN 0.419 nan 8.190 nan 0.000 0.451 66 L N -0.153 121.051 121.223 -0.032 0.000 2.017 66 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 66 L C 2.729 179.568 176.870 -0.052 0.000 1.073 66 L CA 1.680 56.492 54.840 -0.046 0.000 0.745 66 L CB -0.757 41.281 42.059 -0.034 0.000 0.894 66 L HN 0.375 nan 8.230 nan 0.000 0.432 67 A N -1.010 121.791 122.820 -0.031 0.000 1.858 67 A HA -0.256 4.063 4.320 -0.000 0.000 0.216 67 A C 2.425 179.982 177.584 -0.044 0.000 1.190 67 A CA 2.519 54.539 52.037 -0.028 0.000 0.617 67 A CB -1.005 17.990 19.000 -0.009 0.000 0.827 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 T N -1.850 112.681 114.554 -0.039 0.000 2.857 68 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 68 T C 1.573 176.241 174.700 -0.053 0.000 1.048 68 T CA 1.320 63.395 62.100 -0.042 0.000 1.139 68 T CB -0.138 68.710 68.868 -0.034 0.000 0.874 68 T HN 0.352 nan 8.240 nan 0.000 0.455 69 R N 0.267 120.731 120.500 -0.060 0.000 2.535 69 R HA 0.500 4.840 4.340 -0.000 0.000 0.323 69 R C 0.390 176.627 176.300 -0.105 0.000 0.979 69 R CA -0.077 55.980 56.100 -0.072 0.000 1.120 69 R CB -0.023 30.245 30.300 -0.053 0.000 1.306 69 R HN 0.350 nan 8.270 nan 0.000 0.540 70 A N 1.435 124.180 122.820 -0.125 0.000 2.351 70 A HA 0.428 4.748 4.320 -0.000 0.000 0.257 70 A C -0.162 177.282 177.584 -0.233 0.000 1.087 70 A CA 0.066 52.004 52.037 -0.165 0.000 0.798 70 A CB 0.655 19.554 19.000 -0.168 0.000 1.033 70 A HN 0.163 nan 8.150 nan 0.000 0.488 71 E N 0.850 120.899 120.200 -0.251 0.000 2.408 71 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 71 E C -2.844 173.563 176.600 -0.323 0.000 0.935 71 E CA -1.951 54.275 56.400 -0.290 0.000 0.775 71 E CB 1.955 31.546 29.700 -0.181 0.000 1.277 71 E HN 0.396 nan 8.360 nan 0.000 0.455 72 P HA 0.027 nan 4.420 nan 0.000 0.274 72 P C 0.504 177.761 177.300 -0.072 0.000 1.246 72 P CA -0.482 62.494 63.100 -0.205 0.000 0.795 72 P CB 0.592 32.232 31.700 -0.100 0.000 1.006 73 L N 0.041 121.268 121.223 0.007 0.000 2.127 73 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 73 L C 0.588 177.461 176.870 0.004 0.000 1.089 73 L CA 1.988 56.836 54.840 0.014 0.000 0.757 73 L CB -0.958 41.126 42.059 0.042 0.000 0.899 73 L HN 0.449 nan 8.230 nan 0.000 0.434 74 E N -2.009 118.196 120.200 0.008 0.000 2.308 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 74 E C -0.199 176.402 176.600 0.002 0.000 0.890 74 E CA -0.132 56.271 56.400 0.006 0.000 0.754 74 E CB 1.812 31.522 29.700 0.018 0.000 1.207 74 E HN 0.061 nan 8.360 nan 0.000 0.426 75 G N 2.192 110.989 108.800 -0.006 0.000 2.661 75 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.685 75 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.685 75 G C -0.157 174.724 174.900 -0.032 0.000 1.298 75 G CA -0.388 44.709 45.100 -0.006 0.000 0.855 75 G HN 0.607 nan 8.290 nan 0.000 0.560 76 D N 0.434 120.819 120.400 -0.024 0.000 2.162 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.203 76 D C 2.067 178.327 176.300 -0.066 0.000 0.967 76 D CA 1.402 55.378 54.000 -0.040 0.000 0.840 76 D CB -0.332 40.458 40.800 -0.018 0.000 0.972 76 D HN 1.377 nan 8.370 nan 0.000 0.482 77 A N 1.991 124.790 122.820 -0.034 0.000 2.475 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.289 77 A C -0.142 177.336 177.584 -0.177 0.000 0.889 77 A CA 0.507 52.524 52.037 -0.033 0.000 1.134 77 A CB -0.140 18.906 19.000 0.077 0.000 0.732 77 A HN 0.032 nan 8.150 nan 0.000 0.377 78 D N 0.917 121.256 120.400 -0.102 0.000 2.399 78 D HA 0.350 4.990 4.640 -0.000 0.000 0.241 78 D C 0.101 176.235 176.300 -0.277 0.000 1.133 78 D CA 0.155 54.071 54.000 -0.141 0.000 0.890 78 D CB 0.887 41.667 40.800 -0.034 0.000 1.201 78 D HN 0.236 nan 8.370 nan 0.000 0.432 79 V N 3.304 123.031 119.914 -0.312 0.000 2.240 79 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 79 V C -0.212 175.862 176.094 -0.033 0.000 1.073 79 V CA -0.582 61.509 62.300 -0.349 0.000 0.857 79 V CB 0.239 31.769 31.823 -0.488 0.000 1.114 79 V HN 0.495 nan 8.190 nan 0.000 0.469 80 D N 1.005 121.481 120.400 0.126 0.000 2.592 80 D HA 0.300 4.940 4.640 -0.000 0.000 0.259 80 D C 0.785 177.205 176.300 0.199 0.000 1.144 80 D CA -0.817 53.261 54.000 0.130 0.000 1.080 80 D CB 0.792 41.658 40.800 0.110 0.000 1.225 80 D HN 0.052 nan 8.370 nan 0.000 0.619 81 D N -0.375 120.110 120.400 0.140 0.000 2.116 81 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 81 D C 1.535 177.926 176.300 0.151 0.000 0.998 81 D CA 1.551 55.632 54.000 0.136 0.000 0.836 81 D CB -0.054 40.800 40.800 0.090 0.000 0.951 81 D HN 0.755 nan 8.370 nan 0.000 0.449 82 E N -0.226 120.056 120.200 0.136 0.000 2.058 82 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 82 E C 2.167 178.848 176.600 0.136 0.000 0.997 82 E CA 1.179 57.643 56.400 0.107 0.000 0.801 82 E CB -0.324 29.432 29.700 0.094 0.000 0.746 82 E HN 0.368 nan 8.360 nan 0.000 0.450 83 W N 0.684 122.037 121.300 0.088 0.000 2.333 83 W HA -0.240 4.420 4.660 -0.000 0.000 0.316 83 W C 2.147 178.778 176.519 0.186 0.000 1.215 83 W CA 2.011 59.459 57.345 0.173 0.000 1.278 83 W CB -0.416 29.128 29.460 0.141 0.000 1.154 83 W HN -0.043 nan 8.180 nan 0.000 0.486 84 V N 1.253 121.477 119.914 0.517 0.000 2.324 84 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 84 V C 2.399 178.582 176.094 0.148 0.000 1.060 84 V CA 2.229 64.769 62.300 0.400 0.000 1.042 84 V CB -1.887 30.129 31.823 0.321 0.000 0.650 84 V HN 0.373 nan 8.190 nan 0.000 0.450 85 A N -0.322 122.547 122.820 0.081 0.000 1.898 85 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 85 A C 2.061 179.574 177.584 -0.118 0.000 1.181 85 A CA 1.525 53.564 52.037 0.003 0.000 0.620 85 A CB -0.369 18.636 19.000 0.009 0.000 0.819 85 A HN 0.643 nan 8.150 nan 0.000 0.442 86 E N -1.441 118.614 120.200 -0.242 0.000 2.489 86 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 86 E C 0.483 176.607 176.600 -0.795 0.000 1.057 86 E CA 0.261 56.383 56.400 -0.464 0.000 0.866 86 E CB 0.063 29.450 29.700 -0.522 0.000 0.916 86 E HN 0.714 nan 8.360 nan 0.000 0.500 87 H N -1.331 117.475 119.070 -0.439 0.000 3.794 87 H HA 0.194 4.750 4.556 -0.000 0.000 0.258 87 H C 0.382 175.563 175.328 -0.244 0.000 1.120 87 H CA 0.333 56.067 56.048 -0.525 0.000 1.166 87 H CB 1.230 30.211 29.762 -1.301 0.000 1.517 87 H HN -0.052 nan 8.280 nan 0.000 0.615 88 T N 0.687 115.245 114.554 0.006 0.000 2.927 88 T HA 0.154 4.504 4.350 -0.000 0.000 0.286 88 T C 0.534 175.285 174.700 0.085 0.000 1.040 88 T CA -0.636 61.555 62.100 0.152 0.000 1.010 88 T CB 1.783 70.855 68.868 0.341 0.000 1.177 88 T HN 0.001 nan 8.240 nan 0.000 0.546 89 D N 0.197 120.638 120.400 0.068 0.000 2.324 89 D HA 0.129 4.769 4.640 -0.000 0.000 0.235 89 D C -0.422 175.512 176.300 -0.610 0.000 1.095 89 D CA 0.632 54.474 54.000 -0.264 0.000 0.871 89 D CB -0.039 40.542 40.800 -0.364 0.000 0.906 89 D HN 0.390 nan 8.370 nan 0.000 0.522 90 Y N -0.095 120.232 120.300 0.046 0.000 2.630 90 Y HA 0.241 4.791 4.550 -0.000 0.000 0.337 90 Y C 1.259 177.183 175.900 0.040 0.000 1.051 90 Y CA -1.165 56.967 58.100 0.054 0.000 1.121 90 Y CB 1.141 39.650 38.460 0.082 0.000 1.299 90 Y HN -0.319 nan 8.280 nan 0.000 0.498 91 D N -0.223 120.281 120.400 0.173 0.000 2.346 91 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 91 D C -0.370 175.999 176.300 0.115 0.000 1.001 91 D CA 0.978 55.037 54.000 0.099 0.000 0.871 91 D CB 0.390 41.225 40.800 0.059 0.000 0.943 91 D HN 0.686 nan 8.370 nan 0.000 0.518 92 D N -1.096 119.398 120.400 0.157 0.000 2.725 92 D HA 0.062 4.702 4.640 -0.000 0.000 0.292 92 D C 1.033 177.414 176.300 0.134 0.000 1.288 92 D CA -0.659 53.420 54.000 0.131 0.000 0.784 92 D CB 0.654 41.509 40.800 0.091 0.000 1.308 92 D HN -0.197 nan 8.370 nan 0.000 0.429 93 I N 0.399 121.033 120.570 0.106 0.000 2.113 93 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 93 I C 2.333 178.483 176.117 0.054 0.000 1.064 93 I CA 1.815 63.160 61.300 0.074 0.000 1.320 93 I CB -0.484 37.549 38.000 0.055 0.000 1.028 93 I HN 0.338 nan 8.210 nan 0.000 0.406 94 S N 0.788 116.527 115.700 0.065 0.000 2.372 94 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 94 S C 2.104 176.768 174.600 0.107 0.000 1.044 94 S CA 1.624 59.868 58.200 0.073 0.000 1.050 94 S CB -0.914 62.322 63.200 0.061 0.000 0.901 94 S HN 0.696 nan 8.310 nan 0.000 0.447 95 G N 1.178 110.056 108.800 0.131 0.000 2.422 95 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 95 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 95 G C 1.379 176.291 174.900 0.020 0.000 1.146 95 G CA 0.928 46.164 45.100 0.227 0.000 0.769 95 G HN 0.413 nan 8.290 nan 0.000 0.547 96 L N 1.298 122.414 121.223 -0.177 0.000 2.005 96 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 96 L C 3.110 179.813 176.870 -0.279 0.000 1.072 96 L CA 2.178 56.706 54.840 -0.521 0.000 0.744 96 L CB -0.919 40.999 42.059 -0.236 0.000 0.895 96 L HN 0.218 nan 8.230 nan 0.000 0.433 97 A N -0.713 122.050 122.820 -0.096 0.000 1.892 97 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 97 A C 2.323 179.888 177.584 -0.032 0.000 1.188 97 A CA 2.236 54.244 52.037 -0.047 0.000 0.631 97 A CB -1.385 17.621 19.000 0.010 0.000 0.822 97 A HN 0.584 nan 8.150 nan 0.000 0.447 98 F N 0.917 120.823 119.950 -0.074 0.000 2.095 98 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 98 F C 2.515 178.290 175.800 -0.042 0.000 1.104 98 F CA 1.320 59.299 58.000 -0.035 0.000 1.232 98 F CB -0.509 38.495 39.000 0.007 0.000 0.987 98 F HN 0.247 nan 8.300 nan 0.000 0.475 99 A N 0.518 123.254 122.820 -0.140 0.000 1.933 99 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 99 A C 2.292 179.736 177.584 -0.234 0.000 1.175 99 A CA 1.729 53.661 52.037 -0.175 0.000 0.628 99 A CB -1.109 17.833 19.000 -0.097 0.000 0.814 99 A HN 0.504 nan 8.150 nan 0.000 0.444 100 L N -0.817 120.269 121.223 -0.228 0.000 1.976 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 100 L C 2.586 179.340 176.870 -0.192 0.000 1.071 100 L CA 1.232 55.967 54.840 -0.176 0.000 0.746 100 L CB -0.649 41.324 42.059 -0.144 0.000 0.890 100 L HN 0.346 nan 8.230 nan 0.000 0.432 101 L N -0.136 120.957 121.223 -0.217 0.000 2.081 101 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 101 L C 2.488 179.195 176.870 -0.272 0.000 1.080 101 L CA 1.676 56.389 54.840 -0.212 0.000 0.754 101 L CB -0.468 41.478 42.059 -0.189 0.000 0.893 101 L HN 0.416 nan 8.230 nan 0.000 0.433 102 S N -1.593 113.852 115.700 -0.424 0.000 2.631 102 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 102 S C 0.516 174.988 174.600 -0.214 0.000 0.958 102 S CA -0.222 57.751 58.200 -0.379 0.000 0.920 102 S CB -0.151 62.672 63.200 -0.629 0.000 0.776 102 S HN 0.445 nan 8.310 nan 0.000 0.517 103 E N 0.094 120.185 120.200 -0.182 0.000 2.297 103 E HA -0.230 4.120 4.350 -0.000 0.000 0.228 103 E C 0.379 176.938 176.600 -0.069 0.000 1.213 103 E CA 0.644 56.974 56.400 -0.117 0.000 0.712 103 E CB -1.204 28.434 29.700 -0.104 0.000 1.202 103 E HN 0.564 nan 8.360 nan 0.000 0.376 104 E N -0.422 119.744 120.200 -0.056 0.000 2.431 104 E HA 0.130 4.480 4.350 -0.000 0.000 0.200 104 E C 0.394 177.023 176.600 0.047 0.000 0.995 104 E CA 0.940 57.346 56.400 0.011 0.000 0.915 104 E CB 0.871 30.603 29.700 0.054 0.000 0.930 104 E HN 0.224 nan 8.360 nan 0.000 0.496 105 T N -1.864 112.704 114.554 0.024 0.000 2.671 105 T HA 0.550 4.900 4.350 -0.000 0.000 0.300 105 T C -1.494 173.207 174.700 0.001 0.000 1.238 105 T CA -0.112 62.017 62.100 0.048 0.000 1.020 105 T CB 1.040 69.984 68.868 0.126 0.000 1.503 105 T HN 0.076 nan 8.240 nan 0.000 0.497 106 T N -0.095 114.470 114.554 0.019 0.000 2.883 106 T HA 0.529 4.879 4.350 -0.000 0.000 0.301 106 T C 1.297 176.006 174.700 0.015 0.000 1.158 106 T CA -0.837 61.261 62.100 -0.003 0.000 1.007 106 T CB 0.963 69.834 68.868 0.006 0.000 1.186 106 T HN 0.435 nan 8.240 nan 0.000 0.499 107 L N 0.264 121.486 121.223 -0.002 0.000 2.129 107 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 107 L C 3.129 180.024 176.870 0.043 0.000 1.087 107 L CA 1.410 56.257 54.840 0.011 0.000 0.757 107 L CB -0.488 41.563 42.059 -0.013 0.000 0.896 107 L HN 0.690 nan 8.230 nan 0.000 0.434 108 R N -0.104 120.421 120.500 0.042 0.000 2.066 108 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 108 R C 2.187 178.531 176.300 0.074 0.000 1.131 108 R CA 1.373 57.506 56.100 0.055 0.000 0.955 108 R CB -0.243 30.087 30.300 0.049 0.000 0.851 108 R HN 0.445 nan 8.270 nan 0.000 0.432 109 E N 0.412 120.656 120.200 0.074 0.000 2.219 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 109 E C 1.299 177.967 176.600 0.115 0.000 0.998 109 E CA 0.836 57.287 56.400 0.086 0.000 0.818 109 E CB 0.080 29.832 29.700 0.087 0.000 0.741 109 E HN 0.289 nan 8.360 nan 0.000 0.477 110 Q N -0.568 119.314 119.800 0.138 0.000 2.222 110 Q HA 0.125 4.465 4.340 -0.000 0.000 0.206 110 Q C 0.833 176.972 176.000 0.232 0.000 0.877 110 Q CA 0.502 56.421 55.803 0.194 0.000 0.958 110 Q CB 0.956 29.829 28.738 0.225 0.000 1.075 110 Q HN 0.385 nan 8.270 nan 0.000 0.483 111 G N 0.998 109.905 108.800 0.177 0.000 2.176 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 111 G C -0.169 174.857 174.900 0.210 0.000 1.024 111 G CA 0.135 45.352 45.100 0.194 0.000 0.755 111 G HN 0.309 nan 8.290 nan 0.000 0.507 112 L N 0.133 121.431 121.223 0.125 0.000 2.333 112 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 112 L C 1.040 177.907 176.870 -0.004 0.000 1.010 112 L CA -0.853 53.999 54.840 0.019 0.000 0.818 112 L CB 1.965 44.016 42.059 -0.013 0.000 1.306 112 L HN 0.202 nan 8.230 nan 0.000 0.430 113 S N 1.647 117.320 115.700 -0.045 0.000 2.533 113 S HA 0.158 4.628 4.470 -0.000 0.000 0.282 113 S C -1.693 172.893 174.600 -0.023 0.000 1.304 113 S CA -0.944 57.239 58.200 -0.029 0.000 1.063 113 S CB 0.760 63.930 63.200 -0.050 0.000 0.881 113 S HN 0.386 nan 8.310 nan 0.000 0.493 114 P HA 0.059 nan 4.420 nan 0.000 0.231 114 P C -0.229 177.068 177.300 -0.005 0.000 1.158 114 P CA 0.773 63.876 63.100 0.006 0.000 0.763 114 P CB -0.015 31.704 31.700 0.032 0.000 0.805 115 T N 0.347 114.890 114.554 -0.018 0.000 2.829 115 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 115 T C -0.304 174.333 174.700 -0.104 0.000 0.999 115 T CA -0.561 61.514 62.100 -0.042 0.000 0.983 115 T CB 1.244 70.101 68.868 -0.017 0.000 0.968 115 T HN -0.183 nan 8.240 nan 0.000 0.446 116 L N 3.484 124.645 121.223 -0.103 0.000 2.276 116 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 116 L C 0.507 177.274 176.870 -0.172 0.000 1.024 116 L CA -0.714 54.057 54.840 -0.115 0.000 0.826 116 L CB 0.924 42.944 42.059 -0.065 0.000 1.211 116 L HN 0.427 nan 8.230 nan 0.000 0.422 117 R N 4.825 125.177 120.500 -0.247 0.000 2.408 117 R HA 0.410 4.750 4.340 -0.000 0.000 0.308 117 R C -0.440 175.823 176.300 -0.062 0.000 1.210 117 R CA -0.376 55.534 56.100 -0.315 0.000 1.115 117 R CB 0.282 30.341 30.300 -0.401 0.000 1.127 117 R HN 0.533 nan 8.270 nan 0.000 0.523 118 L N 1.169 122.406 121.223 0.024 0.000 2.475 118 L HA 0.275 4.615 4.340 -0.000 0.000 0.253 118 L C 0.719 177.666 176.870 0.127 0.000 1.198 118 L CA -0.620 54.266 54.840 0.076 0.000 0.814 118 L CB 0.158 42.264 42.059 0.079 0.000 1.134 118 L HN 0.501 nan 8.230 nan 0.000 0.478 119 H N 0.118 119.205 119.070 0.028 0.000 2.496 119 H HA 0.341 4.897 4.556 -0.000 0.000 0.342 119 H C -2.418 172.931 175.328 0.035 0.000 1.170 119 H CA -1.653 54.411 56.048 0.026 0.000 1.274 119 H CB 1.704 31.472 29.762 0.011 0.000 1.538 119 H HN 0.266 nan 8.280 nan 0.000 0.542 120 P HA 0.029 nan 4.420 nan 0.000 0.268 120 P C -2.600 174.792 177.300 0.153 0.000 1.208 120 P CA -0.931 62.158 63.100 -0.018 0.000 0.777 120 P CB 0.136 31.747 31.700 -0.148 0.000 0.875 121 P HA 0.013 nan 4.420 nan 0.000 0.265 121 P C -0.396 176.950 177.300 0.077 0.000 1.222 121 P CA 0.260 63.421 63.100 0.102 0.000 0.767 121 P CB 0.397 32.159 31.700 0.104 0.000 0.801 122 R N 2.802 123.355 120.500 0.089 0.000 2.484 122 R HA 0.252 4.592 4.340 -0.000 0.000 0.293 122 R C 1.405 177.725 176.300 0.032 0.000 1.023 122 R CA 0.515 56.650 56.100 0.058 0.000 1.037 122 R CB -0.722 29.596 30.300 0.030 0.000 0.951 122 R HN 0.820 nan 8.270 nan 0.000 0.418 123 G N 1.294 110.105 108.800 0.018 0.000 2.176 123 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 123 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 123 G C 0.562 175.459 174.900 -0.004 0.000 0.979 123 G CA 0.151 45.256 45.100 0.009 0.000 0.641 123 G HN 1.248 nan 8.290 nan 0.000 0.530 124 G N -0.428 108.357 108.800 -0.025 0.000 2.819 124 G HA2 0.223 4.183 3.960 -0.000 0.000 0.682 124 G HA3 0.223 4.183 3.960 -0.000 0.000 0.682 124 G C 0.002 174.886 174.900 -0.027 0.000 1.481 124 G CA 0.506 45.549 45.100 -0.094 0.000 0.904 124 G HN 2.076 nan 8.290 nan 0.000 0.563 125 H N -0.834 118.258 119.070 0.037 0.000 2.645 125 H HA 0.588 5.144 4.556 -0.000 0.000 0.308 125 H C 0.040 175.391 175.328 0.038 0.000 1.495 125 H CA -0.140 55.934 56.048 0.044 0.000 1.518 125 H CB 1.234 31.029 29.762 0.054 0.000 1.752 125 H HN 0.342 nan 8.280 nan 0.000 0.797 126 D N -0.395 120.178 120.400 0.288 0.000 2.336 126 D HA 0.187 4.827 4.640 -0.000 0.000 0.229 126 D C 0.651 177.060 176.300 0.182 0.000 1.061 126 D CA 1.076 55.176 54.000 0.167 0.000 0.875 126 D CB -0.089 40.753 40.800 0.070 0.000 0.904 126 D HN 0.821 nan 8.370 nan 0.000 0.525 127 G N 0.306 109.313 108.800 0.345 0.000 2.784 127 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 127 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 127 G C 0.286 175.197 174.900 0.019 0.000 1.156 127 G CA -0.358 44.870 45.100 0.214 0.000 0.757 127 G HN 0.296 nan 8.290 nan 0.000 0.642 128 V N -1.628 118.295 119.914 0.014 0.000 3.170 128 V HA 0.516 4.636 4.120 -0.000 0.000 0.354 128 V C 1.200 177.226 176.094 -0.113 0.000 1.350 128 V CA 0.886 63.139 62.300 -0.080 0.000 1.244 128 V CB -0.051 31.745 31.823 -0.046 0.000 1.222 128 V HN 0.660 nan 8.190 nan 0.000 0.478 129 K N -0.346 119.965 120.400 -0.150 0.000 2.374 129 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 129 K C -0.262 175.989 176.600 -0.581 0.000 1.040 129 K CA -0.136 55.946 56.287 -0.341 0.000 1.085 129 K CB 0.474 32.748 32.500 -0.377 0.000 0.873 129 K HN 0.579 nan 8.250 nan 0.000 0.539 130 H N 0.059 119.097 119.070 -0.053 0.000 2.961 130 H HA 0.274 4.830 4.556 -0.000 0.000 0.371 130 H C -2.703 172.587 175.328 -0.063 0.000 1.190 130 H CA -2.025 53.991 56.048 -0.053 0.000 1.138 130 H CB 2.117 31.855 29.762 -0.040 0.000 1.816 130 H HN -0.122 nan 8.280 nan 0.000 0.551 131 P HA 0.056 nan 4.420 nan 0.000 0.277 131 P C 0.975 178.252 177.300 -0.039 0.000 1.271 131 P CA -0.412 62.689 63.100 0.002 0.000 0.795 131 P CB 1.570 33.268 31.700 -0.002 0.000 1.101 132 V N 0.961 120.805 119.914 -0.117 0.000 2.287 132 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 132 V C 2.451 178.463 176.094 -0.137 0.000 1.053 132 V CA 2.128 64.305 62.300 -0.205 0.000 1.027 132 V CB -1.341 30.263 31.823 -0.366 0.000 0.646 132 V HN 0.604 nan 8.190 nan 0.000 0.447 133 K N -0.240 120.098 120.400 -0.103 0.000 2.360 133 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 133 K C 1.617 178.174 176.600 -0.072 0.000 1.046 133 K CA 1.222 57.461 56.287 -0.079 0.000 0.945 133 K CB -0.106 32.359 32.500 -0.058 0.000 0.750 133 K HN 0.600 nan 8.250 nan 0.000 0.464 134 E N -0.838 119.321 120.200 -0.068 0.000 2.501 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 134 E C 0.622 177.146 176.600 -0.126 0.000 1.016 134 E CA 0.187 56.526 56.400 -0.101 0.000 0.920 134 E CB 0.982 30.623 29.700 -0.098 0.000 1.023 134 E HN 0.435 nan 8.360 nan 0.000 0.474 135 G N 1.104 109.852 108.800 -0.087 0.000 2.176 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 135 G C 0.590 175.474 174.900 -0.027 0.000 0.986 135 G CA -0.249 44.809 45.100 -0.071 0.000 0.643 135 G HN 0.470 nan 8.290 nan 0.000 0.522 136 G N -0.963 107.840 108.800 0.005 0.000 2.509 136 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 136 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 136 G C 0.522 175.409 174.900 -0.023 0.000 1.416 136 G CA 0.767 45.893 45.100 0.043 0.000 1.052 136 G HN 0.448 nan 8.290 nan 0.000 0.542 137 Q N -1.676 118.110 119.800 -0.023 0.000 2.189 137 Q HA 0.332 4.672 4.340 -0.000 0.000 0.223 137 Q C 0.495 176.569 176.000 0.123 0.000 0.828 137 Q CA -0.110 55.701 55.803 0.014 0.000 0.967 137 Q CB 0.095 28.775 28.738 -0.096 0.000 1.139 137 Q HN 0.419 nan 8.270 nan 0.000 0.497 138 L N -0.099 121.146 121.223 0.037 0.000 2.439 138 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 138 L C 0.909 177.841 176.870 0.103 0.000 1.153 138 L CA 0.052 54.924 54.840 0.052 0.000 0.808 138 L CB 0.648 42.686 42.059 -0.036 0.000 1.126 138 L HN 0.322 nan 8.230 nan 0.000 0.460 139 G N 1.242 110.129 108.800 0.146 0.000 2.725 139 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 139 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 139 G C -0.537 174.286 174.900 -0.127 0.000 1.357 139 G CA -0.379 44.816 45.100 0.157 0.000 0.866 139 G HN 0.790 nan 8.290 nan 0.000 0.548 140 K N 0.498 120.561 120.400 -0.562 0.000 2.448 140 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 140 K C 0.407 176.770 176.600 -0.396 0.000 1.009 140 K CA 0.237 55.802 56.287 -1.204 0.000 0.995 140 K CB -0.029 32.000 32.500 -0.786 0.000 0.917 140 K HN 0.611 nan 8.250 nan 0.000 0.481 141 H N 1.545 120.242 119.070 -0.622 0.000 2.737 141 H HA 0.134 4.690 4.556 -0.000 0.000 0.358 141 H C -0.701 174.483 175.328 -0.239 0.000 1.187 141 H CA -1.198 54.656 56.048 -0.324 0.000 1.221 141 H CB 1.615 31.234 29.762 -0.239 0.000 1.799 141 H HN 0.649 nan 8.280 nan 0.000 0.568 142 D N -0.004 120.374 120.400 -0.036 0.000 2.344 142 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 142 D C 0.839 177.137 176.300 -0.004 0.000 1.134 142 D CA 0.095 54.074 54.000 -0.035 0.000 0.930 142 D CB 1.526 42.301 40.800 -0.042 0.000 1.175 142 D HN 0.457 nan 8.370 nan 0.000 0.437 143 T N 1.089 115.644 114.554 0.001 0.000 2.803 143 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 143 T C 1.560 176.270 174.700 0.016 0.000 1.052 143 T CA 1.407 63.516 62.100 0.014 0.000 1.136 143 T CB -0.012 68.870 68.868 0.022 0.000 0.864 143 T HN 0.531 nan 8.240 nan 0.000 0.467 144 E N 0.276 120.482 120.200 0.011 0.000 2.152 144 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 144 E C 2.390 179.003 176.600 0.022 0.000 0.983 144 E CA 0.895 57.303 56.400 0.012 0.000 0.818 144 E CB -0.353 29.349 29.700 0.004 0.000 0.758 144 E HN 0.495 nan 8.360 nan 0.000 0.467 145 G N 1.640 110.456 108.800 0.026 0.000 2.404 145 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 145 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 145 G C 1.574 176.561 174.900 0.145 0.000 1.174 145 G CA 0.449 45.589 45.100 0.066 0.000 0.780 145 G HN 0.219 nan 8.290 nan 0.000 0.537 146 I N 1.614 122.243 120.570 0.099 0.000 2.226 146 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 146 I C 2.187 178.313 176.117 0.015 0.000 1.100 146 I CA 1.325 62.631 61.300 0.011 0.000 1.374 146 I CB -0.719 37.255 38.000 -0.044 0.000 1.057 146 I HN 0.099 nan 8.210 nan 0.000 0.413 147 D N 0.836 121.251 120.400 0.024 0.000 2.123 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 147 D C 1.850 178.166 176.300 0.026 0.000 0.992 147 D CA 1.168 55.180 54.000 0.020 0.000 0.833 147 D CB -0.202 40.609 40.800 0.019 0.000 0.954 147 D HN 0.338 nan 8.370 nan 0.000 0.455 148 D N -0.104 120.318 120.400 0.037 0.000 2.097 148 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 148 D C 2.170 178.499 176.300 0.049 0.000 0.989 148 D CA 0.457 54.481 54.000 0.040 0.000 0.827 148 D CB -0.245 40.581 40.800 0.044 0.000 0.966 148 D HN 0.145 nan 8.370 nan 0.000 0.456 149 L N 1.003 122.263 121.223 0.061 0.000 2.005 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 149 L C 2.382 179.279 176.870 0.044 0.000 1.072 149 L CA 1.361 56.238 54.840 0.063 0.000 0.744 149 L CB -0.725 41.364 42.059 0.050 0.000 0.895 149 L HN -0.024 nan 8.230 nan 0.000 0.433 150 L N -0.689 120.547 121.223 0.022 0.000 2.042 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 150 L C 2.519 179.402 176.870 0.022 0.000 1.076 150 L CA 1.654 56.505 54.840 0.018 0.000 0.749 150 L CB -0.591 41.472 42.059 0.006 0.000 0.893 150 L HN 0.369 nan 8.230 nan 0.000 0.432 151 E N -0.213 119.999 120.200 0.020 0.000 2.106 151 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 151 E C 2.251 178.861 176.600 0.016 0.000 0.984 151 E CA 1.040 57.448 56.400 0.014 0.000 0.806 151 E CB -0.087 29.620 29.700 0.012 0.000 0.750 151 E HN 0.483 nan 8.360 nan 0.000 0.458 152 A N 0.350 123.189 122.820 0.031 0.000 2.014 152 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 152 A C 1.838 179.457 177.584 0.057 0.000 1.163 152 A CA 0.908 52.969 52.037 0.040 0.000 0.652 152 A CB -0.138 18.896 19.000 0.055 0.000 0.808 152 A HN 0.163 nan 8.150 nan 0.000 0.449 153 M N -0.419 119.220 119.600 0.067 0.000 2.493 153 M HA 0.135 4.615 4.480 -0.000 0.000 0.244 153 M C 0.875 177.217 176.300 0.070 0.000 1.182 153 M CA -0.247 55.114 55.300 0.100 0.000 0.981 153 M CB -0.208 32.451 32.600 0.098 0.000 1.551 153 M HN 0.383 nan 8.290 nan 0.000 0.476 154 R N 0.000 120.511 120.500 0.019 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 154 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535