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 2vxs_1_N DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSX VSESPGKTVT IScTRSSLAN YYVQWYQQRP GSSPTIVIFA DATA SEQUENCE NNQRPSGVPD RFSGSIDSNS ASLTISGLKT EDEADYYcQT YDPYSVVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.635 175.510 0.209 0.000 1.280 1 N CA 0.000 53.127 53.050 0.129 0.000 0.885 1 N CB 0.000 38.502 38.487 0.026 0.000 1.341 2 F N -2.031 117.917 119.950 -0.003 0.000 2.685 2 F HA 0.900 5.427 4.527 0.000 0.000 0.315 2 F C -0.949 174.853 175.800 0.002 0.000 1.126 2 F CA -1.054 56.941 58.000 -0.008 0.000 0.950 2 F CB 1.466 40.447 39.000 -0.031 0.000 1.360 2 F HN 0.644 nan 8.300 nan 0.000 0.469 3 M N 2.463 122.125 119.600 0.103 0.000 2.465 3 M HA 0.546 5.026 4.480 0.000 0.000 0.316 3 M C -1.534 174.852 176.300 0.143 0.000 1.121 3 M CA -0.617 54.692 55.300 0.015 0.000 0.934 3 M CB 2.505 35.129 32.600 0.040 0.000 1.692 3 M HN 0.573 nan 8.290 nan 0.000 0.444 4 L N 2.364 123.638 121.223 0.083 0.000 2.280 4 L HA 0.498 4.838 4.340 0.000 0.000 0.287 4 L C -0.618 176.305 176.870 0.088 0.000 1.023 4 L CA -0.473 54.437 54.840 0.117 0.000 0.819 4 L CB 1.637 43.760 42.059 0.105 0.000 1.212 4 L HN 0.657 nan 8.230 nan 0.000 0.420 5 T N 3.152 117.754 114.554 0.080 0.000 2.758 5 T HA 0.436 4.786 4.350 0.000 0.000 0.285 5 T C -0.399 174.337 174.700 0.060 0.000 0.981 5 T CA -0.661 61.473 62.100 0.056 0.000 0.965 5 T CB 1.241 70.130 68.868 0.035 0.000 0.927 5 T HN 0.566 nan 8.240 nan 0.000 0.448 6 Q N 2.550 122.382 119.800 0.054 0.000 2.413 6 Q HA 0.651 4.991 4.340 0.000 0.000 0.276 6 Q C -2.905 173.086 176.000 -0.015 0.000 1.099 6 Q CA -2.595 53.250 55.803 0.070 0.000 0.814 6 Q CB 1.255 30.085 28.738 0.155 0.000 1.379 6 Q HN 0.255 nan 8.270 nan 0.000 0.436 7 P HA -0.008 nan 4.420 nan 0.000 0.270 7 P C -0.397 176.879 177.300 -0.041 0.000 1.223 7 P CA 0.143 63.199 63.100 -0.073 0.000 0.785 7 P CB 0.658 32.355 31.700 -0.005 0.000 0.923 8 H N -1.081 118.020 119.070 0.052 0.000 2.470 8 H HA 0.032 4.588 4.556 0.000 0.000 0.289 8 H C 1.053 176.410 175.328 0.047 0.000 1.033 8 H CA 0.812 56.889 56.048 0.047 0.000 1.331 8 H CB 0.316 30.105 29.762 0.045 0.000 1.414 8 H HN 0.551 nan 8.280 nan 0.000 0.545 12 S N 1.543 117.254 115.700 0.019 0.000 2.571 12 S HA 0.842 5.312 4.470 0.000 0.000 0.284 12 S C -1.184 173.422 174.600 0.010 0.000 1.128 12 S CA -0.415 57.801 58.200 0.027 0.000 0.970 12 S CB 1.992 65.217 63.200 0.042 0.000 1.039 12 S HN 0.868 nan 8.310 nan 0.000 0.485 13 E N 0.975 121.179 120.200 0.007 0.000 2.412 13 E HA 0.545 4.895 4.350 0.000 0.000 0.279 13 E C -0.970 175.631 176.600 0.001 0.000 0.984 13 E CA -0.561 55.835 56.400 -0.006 0.000 0.788 13 E CB 1.649 31.330 29.700 -0.032 0.000 1.277 13 E HN 0.543 nan 8.360 nan 0.000 0.455 14 S N 2.112 117.810 115.700 -0.003 0.000 2.617 14 S HA 0.594 5.065 4.470 0.000 0.000 0.269 14 S C -2.291 172.300 174.600 -0.016 0.000 1.292 14 S CA -1.311 56.889 58.200 -0.001 0.000 1.010 14 S CB 0.785 63.986 63.200 0.002 0.000 0.944 14 S HN 0.382 nan 8.310 nan 0.000 0.536 15 P HA 0.204 nan 4.420 nan 0.000 0.262 15 P C 1.002 178.284 177.300 -0.030 0.000 1.182 15 P CA 1.128 64.214 63.100 -0.024 0.000 0.761 15 P CB 0.160 31.848 31.700 -0.019 0.000 0.795 16 G N 1.796 110.570 108.800 -0.043 0.000 2.218 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 16 G C 0.275 175.141 174.900 -0.056 0.000 0.994 16 G CA -0.289 44.784 45.100 -0.046 0.000 0.637 16 G HN 0.521 nan 8.290 nan 0.000 0.505 17 K N 0.665 121.030 120.400 -0.059 0.000 2.148 17 K HA 0.606 4.926 4.320 0.000 0.000 0.239 17 K C 0.005 176.551 176.600 -0.089 0.000 1.018 17 K CA -0.093 56.157 56.287 -0.063 0.000 0.923 17 K CB 0.647 33.117 32.500 -0.050 0.000 1.117 17 K HN 0.131 nan 8.250 nan 0.000 0.477 18 T N 0.855 115.357 114.554 -0.088 0.000 2.875 18 T HA 0.421 4.771 4.350 0.000 0.000 0.284 18 T C -0.321 174.312 174.700 -0.112 0.000 0.995 18 T CA -0.704 61.329 62.100 -0.112 0.000 1.060 18 T CB 1.156 69.966 68.868 -0.098 0.000 0.967 18 T HN 0.199 nan 8.240 nan 0.000 0.476 19 V N 2.241 122.066 119.914 -0.148 0.000 2.656 19 V HA 0.606 4.726 4.120 0.000 0.000 0.307 19 V C -0.118 175.876 176.094 -0.167 0.000 1.051 19 V CA -0.899 61.315 62.300 -0.144 0.000 0.893 19 V CB 2.194 33.920 31.823 -0.162 0.000 0.999 19 V HN 0.944 nan 8.190 nan 0.000 0.426 20 T N 5.227 119.701 114.554 -0.133 0.000 2.833 20 T HA 0.639 4.989 4.350 0.000 0.000 0.297 20 T C -0.417 174.213 174.700 -0.116 0.000 1.015 20 T CA -0.066 61.953 62.100 -0.136 0.000 0.963 20 T CB 0.696 69.510 68.868 -0.090 0.000 0.955 20 T HN 0.440 nan 8.240 nan 0.000 0.449 21 I N 2.524 122.993 120.570 -0.168 0.000 2.321 21 I HA 0.423 4.593 4.170 0.000 0.000 0.291 21 I C 0.571 176.694 176.117 0.011 0.000 0.998 21 I CA -0.349 60.901 61.300 -0.083 0.000 1.227 21 I CB 1.530 39.465 38.000 -0.108 0.000 1.368 21 I HN 0.456 nan 8.210 nan 0.000 0.466 22 S N 5.040 120.809 115.700 0.115 0.000 2.651 22 S HA 0.605 5.075 4.470 0.000 0.000 0.291 22 S C -0.967 173.805 174.600 0.287 0.000 1.141 22 S CA -0.492 57.827 58.200 0.198 0.000 1.027 22 S CB 1.410 64.674 63.200 0.107 0.000 1.043 22 S HN 0.777 nan 8.310 nan 0.000 0.530 23 c N 3.791 122.567 118.600 0.294 0.000 2.571 23 c HA 0.668 5.238 4.570 0.000 0.000 0.343 23 c C -0.306 173.857 174.090 0.121 0.000 1.082 23 c CA -0.330 56.117 56.329 0.197 0.000 1.339 23 c CB -0.242 42.344 42.510 0.126 0.000 1.893 23 c HN 0.823 nan 8.230 nan 0.000 0.445 24 T N 5.305 119.916 114.554 0.095 0.000 2.799 24 T HA 0.413 4.763 4.350 0.000 0.000 0.286 24 T C -0.131 174.620 174.700 0.085 0.000 0.973 24 T CA -0.113 62.034 62.100 0.078 0.000 1.035 24 T CB 0.608 69.514 68.868 0.063 0.000 0.932 24 T HN 0.805 nan 8.240 nan 0.000 0.469 25 R N 2.454 122.999 120.500 0.074 0.000 2.254 25 R HA 0.271 4.611 4.340 0.000 0.000 0.318 25 R C 1.412 177.764 176.300 0.086 0.000 1.031 25 R CA -0.289 55.868 56.100 0.095 0.000 0.905 25 R CB 0.433 30.738 30.300 0.007 0.000 1.050 25 R HN 0.690 nan 8.270 nan 0.000 0.456 26 S N 2.031 117.819 115.700 0.147 0.000 2.595 26 S HA -0.060 4.410 4.470 0.000 0.000 0.235 26 S C 0.636 175.283 174.600 0.079 0.000 0.974 26 S CA 0.028 58.295 58.200 0.113 0.000 0.942 26 S CB 0.089 63.370 63.200 0.134 0.000 0.766 26 S HN 0.430 nan 8.310 nan 0.000 0.536 27 S N 1.011 116.688 115.700 -0.039 0.000 2.474 27 S HA 0.387 4.857 4.470 0.000 0.000 0.276 27 S C 0.746 175.296 174.600 -0.084 0.000 1.227 27 S CA -0.764 57.392 58.200 -0.074 0.000 1.050 27 S CB 0.761 63.897 63.200 -0.108 0.000 0.939 27 S HN 0.531 nan 8.310 nan 0.000 0.490 28 L N 6.371 127.549 121.223 -0.074 0.000 2.017 28 L HA 0.041 4.381 4.340 0.000 0.000 0.208 28 L C 2.222 179.037 176.870 -0.091 0.000 1.073 28 L CA 2.295 57.097 54.840 -0.064 0.000 0.745 28 L CB -0.580 41.458 42.059 -0.035 0.000 0.894 28 L HN 0.758 nan 8.230 nan 0.000 0.432 29 A N -0.810 121.943 122.820 -0.112 0.000 2.239 29 A HA -0.092 4.228 4.320 0.000 0.000 0.209 29 A C 1.713 179.134 177.584 -0.272 0.000 1.171 29 A CA 1.024 52.976 52.037 -0.143 0.000 0.768 29 A CB -0.793 18.147 19.000 -0.100 0.000 0.790 29 A HN 0.587 nan 8.150 nan 0.000 0.478 30 N N -0.999 117.454 118.700 -0.411 0.000 2.446 30 N HA 0.065 4.805 4.740 0.000 0.000 0.179 30 N C -0.857 174.014 175.510 -1.065 0.000 1.054 30 N CA 0.752 53.341 53.050 -0.767 0.000 0.905 30 N CB -0.030 37.850 38.487 -1.012 0.000 0.973 30 N HN 0.609 nan 8.380 nan 0.000 0.448 31 Y N -1.158 118.926 120.300 -0.359 0.000 2.457 31 Y HA 0.309 4.859 4.550 0.000 0.000 0.343 31 Y C -0.552 175.165 175.900 -0.305 0.000 0.994 31 Y CA -1.265 56.525 58.100 -0.517 0.000 1.031 31 Y CB 0.582 38.467 38.460 -0.958 0.000 1.246 31 Y HN -0.158 nan 8.280 nan 0.000 0.449 32 Y N 1.383 121.748 120.300 0.108 0.000 2.578 32 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 32 Y C 0.255 176.232 175.900 0.129 0.000 1.231 32 Y CA -0.476 57.726 58.100 0.170 0.000 1.461 32 Y CB 0.358 38.992 38.460 0.289 0.000 1.323 32 Y HN 0.273 nan 8.280 nan 0.000 0.590 33 V N 4.132 124.205 119.914 0.265 0.000 2.513 33 V HA 0.398 4.518 4.120 0.000 0.000 0.299 33 V C -0.546 175.554 176.094 0.011 0.000 1.035 33 V CA -0.886 61.455 62.300 0.067 0.000 0.889 33 V CB 1.692 33.510 31.823 -0.008 0.000 0.988 33 V HN 0.615 nan 8.190 nan 0.000 0.440 34 Q N 2.367 122.079 119.800 -0.147 0.000 2.348 34 Q HA 0.622 4.962 4.340 0.000 0.000 0.271 34 Q C -1.546 174.124 176.000 -0.551 0.000 1.067 34 Q CA -0.211 55.456 55.803 -0.227 0.000 0.839 34 Q CB 2.396 31.030 28.738 -0.173 0.000 1.354 34 Q HN 0.686 nan 8.270 nan 0.000 0.447 35 W N 1.281 122.339 121.300 -0.403 0.000 2.785 35 W HA 0.615 5.275 4.660 0.000 0.000 0.333 35 W C -1.081 175.187 176.519 -0.419 0.000 1.062 35 W CA -0.402 56.797 57.345 -0.244 0.000 1.233 35 W CB 1.228 30.698 29.460 0.016 0.000 1.413 35 W HN 0.513 nan 8.180 nan 0.000 0.489 36 Y N 1.153 121.766 120.300 0.521 0.000 2.462 36 Y HA 0.379 4.929 4.550 0.000 0.000 0.346 36 Y C -0.120 175.919 175.900 0.232 0.000 0.976 36 Y CA -1.351 56.950 58.100 0.334 0.000 1.044 36 Y CB 2.327 40.974 38.460 0.312 0.000 1.230 36 Y HN 0.293 nan 8.280 nan 0.000 0.455 37 Q N 2.979 122.884 119.800 0.174 0.000 2.322 37 Q HA 0.348 4.688 4.340 0.000 0.000 0.265 37 Q C -1.481 174.483 176.000 -0.059 0.000 0.985 37 Q CA -0.823 54.855 55.803 -0.208 0.000 0.849 37 Q CB 1.719 30.276 28.738 -0.302 0.000 1.274 37 Q HN 0.769 nan 8.270 nan 0.000 0.449 38 Q N 4.119 123.881 119.800 -0.064 0.000 2.339 38 Q HA 0.358 4.698 4.340 0.000 0.000 0.268 38 Q C -1.142 174.834 176.000 -0.040 0.000 1.027 38 Q CA -0.604 55.200 55.803 0.000 0.000 0.759 38 Q CB 1.152 29.954 28.738 0.106 0.000 1.244 38 Q HN 0.601 nan 8.270 nan 0.000 0.464 39 R N 3.770 124.244 120.500 -0.043 0.000 2.459 39 R HA 0.404 4.744 4.340 0.000 0.000 0.281 39 R C -2.381 173.909 176.300 -0.018 0.000 1.050 39 R CA -1.912 54.169 56.100 -0.032 0.000 1.055 39 R CB 0.165 30.447 30.300 -0.031 0.000 1.045 39 R HN 0.423 nan 8.270 nan 0.000 0.495 40 P HA -0.019 nan 4.420 nan 0.000 0.266 40 P C 0.610 177.900 177.300 -0.017 0.000 1.195 40 P CA 0.639 63.733 63.100 -0.009 0.000 0.768 40 P CB 0.573 32.262 31.700 -0.018 0.000 0.838 41 G N 1.318 110.110 108.800 -0.012 0.000 2.168 41 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 41 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 41 G C 0.193 175.078 174.900 -0.025 0.000 0.977 41 G CA 0.304 45.394 45.100 -0.017 0.000 0.659 41 G HN 0.613 nan 8.290 nan 0.000 0.533 42 S N -0.551 115.132 115.700 -0.028 0.000 2.600 42 S HA 0.742 5.212 4.470 0.000 0.000 0.300 42 S C 0.284 174.857 174.600 -0.045 0.000 1.087 42 S CA -0.198 57.982 58.200 -0.034 0.000 0.965 42 S CB 1.878 65.060 63.200 -0.030 0.000 1.089 42 S HN 0.525 nan 8.310 nan 0.000 0.496 43 S N 3.034 118.703 115.700 -0.051 0.000 2.560 43 S HA 0.219 4.689 4.470 0.000 0.000 0.284 43 S C -2.285 172.276 174.600 -0.064 0.000 1.327 43 S CA -0.634 57.524 58.200 -0.070 0.000 1.055 43 S CB -0.355 62.807 63.200 -0.064 0.000 0.868 43 S HN 0.425 nan 8.310 nan 0.000 0.506 44 P HA 0.132 nan 4.420 nan 0.000 0.266 44 P C -0.500 176.802 177.300 0.003 0.000 1.195 44 P CA 0.161 63.224 63.100 -0.060 0.000 0.768 44 P CB 0.376 31.959 31.700 -0.194 0.000 0.838 45 T N 3.072 117.672 114.554 0.077 0.000 2.829 45 T HA 0.519 4.869 4.350 0.000 0.000 0.280 45 T C 0.219 175.059 174.700 0.232 0.000 0.999 45 T CA -0.623 61.536 62.100 0.098 0.000 0.983 45 T CB 0.270 69.153 68.868 0.025 0.000 0.968 45 T HN 0.314 nan 8.240 nan 0.000 0.446 46 I N 2.558 123.284 120.570 0.259 0.000 2.575 46 I HA 0.396 4.566 4.170 0.000 0.000 0.285 46 I C 0.269 176.457 176.117 0.118 0.000 1.085 46 I CA -0.147 61.319 61.300 0.277 0.000 1.403 46 I CB 0.826 38.990 38.000 0.273 0.000 1.409 46 I HN 0.403 nan 8.210 nan 0.000 0.557 47 V N 5.816 125.783 119.914 0.089 0.000 2.854 47 V HA 0.340 4.460 4.120 0.000 0.000 0.236 47 V C 0.536 176.676 176.094 0.077 0.000 1.157 47 V CA 0.346 62.652 62.300 0.011 0.000 1.187 47 V CB 0.398 32.236 31.823 0.025 0.000 0.949 47 V HN 0.632 nan 8.190 nan 0.000 0.488 48 I N 1.076 121.736 120.570 0.150 0.000 2.619 48 I HA 0.462 4.632 4.170 0.000 0.000 0.292 48 I C -1.027 175.203 176.117 0.189 0.000 1.100 48 I CA -0.570 60.821 61.300 0.152 0.000 1.043 48 I CB 1.908 40.037 38.000 0.215 0.000 1.239 48 I HN 0.307 nan 8.210 nan 0.000 0.420 49 F N 2.498 122.454 119.950 0.009 0.000 2.611 49 F HA 0.862 5.389 4.527 0.000 0.000 0.324 49 F C 0.702 176.452 175.800 -0.083 0.000 1.061 49 F CA -1.123 56.853 58.000 -0.040 0.000 0.954 49 F CB 1.531 40.503 39.000 -0.047 0.000 1.301 49 F HN 0.648 nan 8.300 nan 0.000 0.482 50 A N 3.126 125.915 122.820 -0.052 0.000 2.466 50 A HA -0.229 4.091 4.320 0.000 0.000 0.295 50 A C 0.827 178.277 177.584 -0.223 0.000 1.465 50 A CA 1.129 52.874 52.037 -0.486 0.000 0.744 50 A CB -2.413 16.020 19.000 -0.945 0.000 1.098 50 A HN 1.306 nan 8.150 nan 0.000 0.402 51 N N -1.715 117.024 118.700 0.065 0.000 1.961 51 N HA -0.320 4.420 4.740 0.000 0.000 0.215 51 N C 0.464 176.026 175.510 0.086 0.000 0.579 51 N CA 2.919 56.055 53.050 0.143 0.000 4.210 51 N CB -1.163 37.434 38.487 0.184 0.000 0.734 51 N HN 1.626 nan 8.380 nan 0.000 0.239 52 N N -0.782 117.886 118.700 -0.053 0.000 1.997 52 N HA 0.052 4.792 4.740 0.000 0.000 0.225 52 N C -1.007 174.390 175.510 -0.189 0.000 1.383 52 N CA -0.067 52.940 53.050 -0.072 0.000 0.770 52 N CB 0.050 38.518 38.487 -0.032 0.000 1.178 52 N HN 0.117 nan 8.380 nan 0.000 0.515 53 Q N 1.197 120.749 119.800 -0.413 0.000 2.296 53 Q HA 0.192 4.532 4.340 0.000 0.000 0.262 53 Q C -0.440 175.252 176.000 -0.513 0.000 0.981 53 Q CA 0.217 55.646 55.803 -0.624 0.000 0.905 53 Q CB 1.760 29.743 28.738 -1.257 0.000 1.186 53 Q HN 0.316 nan 8.270 nan 0.000 0.399 54 R N 3.915 124.283 120.500 -0.221 0.000 2.338 54 R HA 0.390 4.731 4.340 0.000 0.000 0.317 54 R C -2.190 174.156 176.300 0.077 0.000 0.968 54 R CA -1.710 54.368 56.100 -0.037 0.000 0.849 54 R CB 0.917 31.218 30.300 0.001 0.000 1.128 54 R HN 0.354 nan 8.270 nan 0.000 0.448 55 P HA -0.041 nan 4.420 nan 0.000 0.268 55 P C -0.546 176.816 177.300 0.103 0.000 1.204 55 P CA -0.087 63.135 63.100 0.203 0.000 0.768 55 P CB 1.091 32.900 31.700 0.182 0.000 0.842 56 S N 1.954 117.707 115.700 0.089 0.000 2.673 56 S HA 0.230 4.700 4.470 0.000 0.000 0.308 56 S C 1.376 176.005 174.600 0.047 0.000 1.246 56 S CA 1.126 59.361 58.200 0.057 0.000 1.077 56 S CB -1.321 61.908 63.200 0.048 0.000 0.814 56 S HN 0.895 nan 8.310 nan 0.000 0.503 57 G N 3.001 111.825 108.800 0.041 0.000 2.296 57 G HA2 -0.171 3.789 3.960 0.000 0.000 0.188 57 G HA3 -0.171 3.789 3.960 0.000 0.000 0.188 57 G C -0.144 174.772 174.900 0.026 0.000 1.000 57 G CA -0.120 44.998 45.100 0.031 0.000 0.672 57 G HN 1.010 nan 8.290 nan 0.000 0.483 58 V N 3.093 123.025 119.914 0.029 0.000 2.370 58 V HA 0.491 4.611 4.120 0.000 0.000 0.279 58 V C -1.647 174.498 176.094 0.084 0.000 1.029 58 V CA -1.548 60.757 62.300 0.009 0.000 0.870 58 V CB 1.407 33.206 31.823 -0.040 0.000 0.984 58 V HN 0.131 nan 8.190 nan 0.000 0.451 59 P HA 0.019 nan 4.420 nan 0.000 0.266 59 P C 0.462 177.901 177.300 0.231 0.000 1.193 59 P CA -0.021 63.198 63.100 0.197 0.000 0.770 59 P CB 0.440 32.300 31.700 0.267 0.000 0.836 60 D N 3.015 123.489 120.400 0.124 0.000 2.378 60 D HA -0.109 4.531 4.640 0.000 0.000 0.227 60 D C 0.906 177.233 176.300 0.044 0.000 1.012 60 D CA 0.459 54.509 54.000 0.083 0.000 0.905 60 D CB -0.132 40.691 40.800 0.039 0.000 0.895 60 D HN 0.415 nan 8.370 nan 0.000 0.532 61 R N -0.109 120.402 120.500 0.018 0.000 2.148 61 R HA 0.034 4.374 4.340 0.000 0.000 0.223 61 R C 0.334 176.471 176.300 -0.273 0.000 1.088 61 R CA 0.359 56.361 56.100 -0.163 0.000 0.985 61 R CB -0.276 29.849 30.300 -0.291 0.000 0.880 61 R HN 0.136 nan 8.270 nan 0.000 0.451 62 F N 1.517 121.436 119.950 -0.052 0.000 2.427 62 F HA 0.154 4.681 4.527 0.000 0.000 0.352 62 F C 0.733 176.479 175.800 -0.090 0.000 1.100 62 F CA -0.246 57.706 58.000 -0.080 0.000 1.191 62 F CB 1.204 40.182 39.000 -0.037 0.000 1.128 62 F HN -0.068 nan 8.300 nan 0.000 0.533 63 S N 1.160 116.867 115.700 0.010 0.000 2.550 63 S HA 0.898 5.368 4.470 0.000 0.000 0.270 63 S C -0.712 173.831 174.600 -0.095 0.000 1.145 63 S CA -0.871 57.311 58.200 -0.030 0.000 0.852 63 S CB 1.638 64.811 63.200 -0.045 0.000 1.119 63 S HN 0.915 nan 8.310 nan 0.000 0.465 64 G N 0.295 109.063 108.800 -0.052 0.000 2.481 64 G HA2 0.792 4.752 3.960 0.000 0.000 0.315 64 G HA3 0.792 4.752 3.960 0.000 0.000 0.315 64 G C -0.750 174.169 174.900 0.031 0.000 1.231 64 G CA -0.531 44.555 45.100 -0.022 0.000 0.968 64 G HN 1.638 nan 8.290 nan 0.000 0.482 65 S N -0.790 114.956 115.700 0.078 0.000 2.615 65 S HA 0.747 5.217 4.470 0.000 0.000 0.269 65 S C -0.673 174.000 174.600 0.122 0.000 1.161 65 S CA -0.848 57.398 58.200 0.078 0.000 0.817 65 S CB 1.229 64.449 63.200 0.032 0.000 1.131 65 S HN 1.388 nan 8.310 nan 0.000 0.467 66 I N -1.389 119.236 120.570 0.092 0.000 2.957 66 I HA 0.763 4.933 4.170 0.000 0.000 0.310 66 I C -0.559 175.592 176.117 0.056 0.000 1.063 66 I CA -0.679 60.674 61.300 0.089 0.000 1.033 66 I CB 1.935 39.980 38.000 0.075 0.000 1.230 66 I HN 0.812 nan 8.210 nan 0.000 0.447 67 D N 1.298 121.728 120.400 0.050 0.000 3.543 67 D HA 0.164 4.804 4.640 0.000 0.000 0.249 67 D C 0.697 177.008 176.300 0.018 0.000 1.444 67 D CA 0.775 54.793 54.000 0.031 0.000 1.032 67 D CB 1.702 42.523 40.800 0.035 0.000 1.283 67 D HN 0.968 nan 8.370 nan 0.000 0.639 68 S N 0.360 116.066 115.700 0.011 0.000 2.967 68 S HA -0.370 4.100 4.470 0.000 0.000 0.297 68 S C 0.473 175.085 174.600 0.020 0.000 1.312 68 S CA 2.026 60.235 58.200 0.016 0.000 1.163 68 S CB -2.271 60.942 63.200 0.022 0.000 1.377 68 S HN 0.748 nan 8.310 nan 0.000 0.724 69 N N 0.470 119.178 118.700 0.013 0.000 2.727 69 N HA -0.247 4.494 4.740 0.000 0.000 0.249 69 N C -0.248 175.277 175.510 0.025 0.000 1.048 69 N CA 1.090 54.145 53.050 0.009 0.000 0.714 69 N CB -1.316 37.172 38.487 0.002 0.000 0.959 69 N HN 1.428 nan 8.380 nan 0.000 0.544 70 S N -1.166 114.559 115.700 0.041 0.000 2.595 70 S HA 0.887 5.357 4.470 0.000 0.000 0.281 70 S C -0.599 174.061 174.600 0.100 0.000 1.117 70 S CA -0.116 58.127 58.200 0.071 0.000 0.873 70 S CB 2.735 65.981 63.200 0.076 0.000 1.108 70 S HN 0.491 nan 8.310 nan 0.000 0.477 71 A N 1.137 124.053 122.820 0.160 0.000 2.380 71 A HA 0.912 5.232 4.320 0.000 0.000 0.315 71 A C -0.472 177.366 177.584 0.423 0.000 1.101 71 A CA -0.790 51.403 52.037 0.259 0.000 0.771 71 A CB 1.711 20.864 19.000 0.255 0.000 1.287 71 A HN 0.966 nan 8.150 nan 0.000 0.436 72 S N 0.019 115.950 115.700 0.386 0.000 2.547 72 S HA 0.597 5.067 4.470 0.000 0.000 0.281 72 S C -1.269 173.229 174.600 -0.171 0.000 1.118 72 S CA -0.411 57.888 58.200 0.166 0.000 0.947 72 S CB 1.471 64.696 63.200 0.042 0.000 1.053 72 S HN 0.891 nan 8.310 nan 0.000 0.482 73 L N 3.073 123.858 121.223 -0.731 0.000 2.329 73 L HA 0.837 5.177 4.340 0.000 0.000 0.279 73 L C -0.201 176.370 176.870 -0.498 0.000 1.014 73 L CA 0.216 54.500 54.840 -0.926 0.000 0.814 73 L CB 1.704 42.757 42.059 -1.678 0.000 1.257 73 L HN 0.760 nan 8.230 nan 0.000 0.424 74 T N 4.584 118.929 114.554 -0.349 0.000 2.881 74 T HA 0.660 5.010 4.350 0.000 0.000 0.290 74 T C -0.710 173.814 174.700 -0.293 0.000 1.000 74 T CA -0.482 61.456 62.100 -0.270 0.000 0.978 74 T CB 0.731 69.488 68.868 -0.185 0.000 0.997 74 T HN 0.490 nan 8.240 nan 0.000 0.443 75 I N 4.546 124.913 120.570 -0.339 0.000 2.464 75 I HA 0.314 4.484 4.170 0.000 0.000 0.277 75 I C 0.737 176.646 176.117 -0.345 0.000 1.040 75 I CA -0.869 60.142 61.300 -0.481 0.000 1.153 75 I CB 1.464 39.109 38.000 -0.592 0.000 1.274 75 I HN 0.826 nan 8.210 nan 0.000 0.469 76 S N 3.748 119.273 115.700 -0.290 0.000 2.617 76 S HA 0.549 5.019 4.470 0.000 0.000 0.269 76 S C 1.012 175.496 174.600 -0.194 0.000 1.292 76 S CA 0.133 58.215 58.200 -0.197 0.000 1.010 76 S CB 1.467 64.580 63.200 -0.145 0.000 0.944 76 S HN 1.093 nan 8.310 nan 0.000 0.536 77 G N 1.345 110.065 108.800 -0.134 0.000 2.372 77 G HA2 -0.186 3.774 3.960 0.000 0.000 0.290 77 G HA3 -0.186 3.774 3.960 0.000 0.000 0.290 77 G C -0.143 174.683 174.900 -0.124 0.000 0.965 77 G CA 0.035 45.070 45.100 -0.108 0.000 1.263 77 G HN 0.904 nan 8.290 nan 0.000 0.498 78 L N 0.345 121.494 121.223 -0.123 0.000 2.499 78 L HA 0.325 4.665 4.340 0.000 0.000 0.273 78 L C 0.642 177.472 176.870 -0.067 0.000 1.195 78 L CA 0.977 55.746 54.840 -0.119 0.000 0.882 78 L CB 0.243 42.240 42.059 -0.102 0.000 1.133 78 L HN 0.469 nan 8.230 nan 0.000 0.483 79 K N 2.863 123.237 120.400 -0.044 0.000 2.385 79 K HA 0.208 4.528 4.320 0.000 0.000 0.248 79 K C 0.511 177.120 176.600 0.015 0.000 0.955 79 K CA -0.738 55.543 56.287 -0.010 0.000 0.816 79 K CB 1.689 34.191 32.500 0.004 0.000 1.250 79 K HN 0.469 nan 8.250 nan 0.000 0.434 80 T N 1.092 115.649 114.554 0.006 0.000 2.897 80 T HA -0.107 4.243 4.350 0.000 0.000 0.271 80 T C 1.062 175.778 174.700 0.027 0.000 1.084 80 T CA 1.590 63.693 62.100 0.005 0.000 1.123 80 T CB -0.065 68.785 68.868 -0.030 0.000 0.865 80 T HN 0.576 nan 8.240 nan 0.000 0.496 81 E N 0.591 120.817 120.200 0.043 0.000 2.511 81 E HA -0.022 4.328 4.350 0.000 0.000 0.196 81 E C 0.848 177.526 176.600 0.130 0.000 1.066 81 E CA 0.345 56.785 56.400 0.067 0.000 0.871 81 E CB -0.107 29.630 29.700 0.061 0.000 0.863 81 E HN 0.560 nan 8.360 nan 0.000 0.520 82 D N 1.342 121.836 120.400 0.157 0.000 2.346 82 D HA -0.040 4.600 4.640 0.000 0.000 0.206 82 D C 0.267 176.745 176.300 0.298 0.000 1.001 82 D CA 0.138 54.304 54.000 0.277 0.000 0.871 82 D CB 0.074 41.002 40.800 0.214 0.000 0.943 82 D HN 0.286 nan 8.370 nan 0.000 0.518 83 E N 0.716 121.026 120.200 0.184 0.000 2.729 83 E HA 0.203 4.553 4.350 0.000 0.000 0.246 83 E C -0.428 176.277 176.600 0.174 0.000 0.984 83 E CA -0.097 56.407 56.400 0.173 0.000 0.951 83 E CB 0.202 29.965 29.700 0.106 0.000 0.914 83 E HN 0.176 nan 8.360 nan 0.000 0.509 84 A N 4.354 127.309 122.820 0.226 0.000 2.375 84 A HA 0.305 4.625 4.320 0.000 0.000 0.299 84 A C -1.655 176.008 177.584 0.132 0.000 1.044 84 A CA -0.926 51.174 52.037 0.106 0.000 0.585 84 A CB 0.716 19.680 19.000 -0.059 0.000 1.438 84 A HN 0.558 nan 8.150 nan 0.000 0.574 85 D N -0.338 120.051 120.400 -0.018 0.000 2.229 85 D HA 0.671 5.311 4.640 0.000 0.000 0.249 85 D C -1.484 174.705 176.300 -0.184 0.000 1.027 85 D CA 0.698 54.694 54.000 -0.006 0.000 0.923 85 D CB 0.925 41.726 40.800 0.002 0.000 1.174 85 D HN 0.352 nan 8.370 nan 0.000 0.443 86 Y N 0.421 120.688 120.300 -0.056 0.000 2.421 86 Y HA 0.360 4.910 4.550 0.000 0.000 0.339 86 Y C -0.887 175.039 175.900 0.043 0.000 0.996 86 Y CA -0.884 57.295 58.100 0.131 0.000 1.046 86 Y CB 1.390 39.975 38.460 0.210 0.000 1.226 86 Y HN 0.224 nan 8.280 nan 0.000 0.445 87 Y N 2.007 122.621 120.300 0.524 0.000 2.376 87 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 87 Y C 0.247 176.353 175.900 0.344 0.000 0.965 87 Y CA -1.304 57.061 58.100 0.443 0.000 1.078 87 Y CB 1.344 40.062 38.460 0.431 0.000 1.193 87 Y HN 0.787 nan 8.280 nan 0.000 0.452 88 c N 2.641 121.300 118.600 0.098 0.000 2.382 88 c HA 0.794 5.364 4.570 0.000 0.000 0.363 88 c C -0.477 173.534 174.090 -0.132 0.000 1.213 88 c CA -0.428 55.539 56.329 -0.604 0.000 2.363 88 c CB 1.314 43.116 42.510 -1.180 0.000 2.397 88 c HN 0.845 nan 8.230 nan 0.000 0.573 89 Q N 1.202 120.840 119.800 -0.270 0.000 2.320 89 Q HA 0.579 4.919 4.340 0.000 0.000 0.272 89 Q C -1.017 174.912 176.000 -0.118 0.000 1.023 89 Q CA 0.209 55.900 55.803 -0.186 0.000 0.855 89 Q CB 2.467 31.145 28.738 -0.100 0.000 1.367 89 Q HN 1.100 nan 8.270 nan 0.000 0.406 90 T N 1.676 116.217 114.554 -0.021 0.000 2.626 90 T HA 0.794 5.145 4.350 0.000 0.000 0.299 90 T C -1.843 173.007 174.700 0.250 0.000 1.181 90 T CA 0.033 62.199 62.100 0.109 0.000 1.053 90 T CB 0.890 69.741 68.868 -0.028 0.000 1.566 90 T HN 0.552 nan 8.240 nan 0.000 0.486 91 Y N -0.227 120.098 120.300 0.041 0.000 2.853 91 Y HA 0.795 5.345 4.550 0.000 0.000 0.326 91 Y C -1.504 174.098 175.900 -0.497 0.000 1.384 91 Y CA -0.982 57.111 58.100 -0.010 0.000 1.077 91 Y CB 0.368 38.793 38.460 -0.058 0.000 1.395 91 Y HN 0.794 nan 8.280 nan 0.000 0.451 92 D N -1.784 118.464 120.400 -0.253 0.000 2.744 92 D HA 0.424 5.064 4.640 0.000 0.000 0.304 92 D C -2.657 173.660 176.300 0.029 0.000 1.179 92 D CA -2.259 51.343 54.000 -0.662 0.000 1.024 92 D CB 1.004 41.501 40.800 -0.505 0.000 1.453 92 D HN 0.265 nan 8.370 nan 0.000 0.529 93 P HA -0.052 nan 4.420 nan 0.000 0.224 93 P C 0.088 177.521 177.300 0.221 0.000 1.142 93 P CA 1.272 64.503 63.100 0.218 0.000 0.778 93 P CB -0.025 31.797 31.700 0.203 0.000 0.764 94 Y N -2.190 118.155 120.300 0.074 0.000 2.784 94 Y HA 0.313 4.863 4.550 0.000 0.000 0.267 94 Y C 0.646 176.581 175.900 0.058 0.000 1.117 94 Y CA 0.125 58.260 58.100 0.058 0.000 1.231 94 Y CB 0.489 38.976 38.460 0.046 0.000 1.441 94 Y HN -0.339 nan 8.280 nan 0.000 0.469 95 S N 0.577 116.394 115.700 0.196 0.000 2.616 95 S HA 0.613 5.083 4.470 0.000 0.000 0.277 95 S C -0.975 173.684 174.600 0.098 0.000 1.234 95 S CA -0.590 57.674 58.200 0.108 0.000 1.028 95 S CB 1.925 65.217 63.200 0.153 0.000 0.988 95 S HN -0.003 nan 8.310 nan 0.000 0.522 96 V N 2.477 122.394 119.914 0.006 0.000 2.555 96 V HA 0.591 4.711 4.120 0.000 0.000 0.302 96 V C -0.652 175.366 176.094 -0.126 0.000 1.038 96 V CA -0.552 61.746 62.300 -0.002 0.000 0.887 96 V CB 1.795 33.575 31.823 -0.072 0.000 0.991 96 V HN 0.638 nan 8.190 nan 0.000 0.434 97 V N 4.796 124.593 119.914 -0.195 0.000 2.638 97 V HA 0.544 4.664 4.120 0.000 0.000 0.306 97 V C -0.894 175.052 176.094 -0.247 0.000 1.052 97 V CA -0.558 61.556 62.300 -0.309 0.000 0.885 97 V CB 1.932 33.247 31.823 -0.847 0.000 0.999 97 V HN 0.675 nan 8.190 nan 0.000 0.424 98 F N 1.889 121.812 119.950 -0.045 0.000 2.432 98 F HA 0.722 5.249 4.527 0.000 0.000 0.329 98 F C 1.178 177.015 175.800 0.062 0.000 1.076 98 F CA -0.043 57.980 58.000 0.039 0.000 1.018 98 F CB 1.491 40.501 39.000 0.016 0.000 1.201 98 F HN 0.603 nan 8.300 nan 0.000 0.489 99 G N 0.302 109.299 108.800 0.328 0.000 2.651 99 G HA2 0.352 4.312 3.960 0.000 0.000 0.260 99 G HA3 0.352 4.312 3.960 0.000 0.000 0.260 99 G C 0.948 176.053 174.900 0.343 0.000 1.216 99 G CA -0.280 44.974 45.100 0.257 0.000 0.913 99 G HN 0.931 nan 8.290 nan 0.000 0.535 100 G N -1.327 107.618 108.800 0.242 0.000 2.848 100 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 100 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 100 G C 1.011 176.047 174.900 0.227 0.000 1.152 100 G CA 0.912 46.163 45.100 0.252 0.000 0.789 100 G HN 1.902 nan 8.290 nan 0.000 0.531 101 G N -1.339 107.505 108.800 0.073 0.000 2.755 101 G HA2 0.079 4.039 3.960 0.000 0.000 0.686 101 G HA3 0.079 4.039 3.960 0.000 0.000 0.686 101 G C -0.477 174.359 174.900 -0.107 0.000 1.427 101 G CA -0.259 44.581 45.100 -0.434 0.000 0.873 101 G HN 0.711 nan 8.290 nan 0.000 0.580 102 T N 1.727 116.218 114.554 -0.104 0.000 2.937 102 T HA 0.464 4.815 4.350 0.000 0.000 0.297 102 T C 0.077 174.839 174.700 0.104 0.000 0.991 102 T CA -0.664 61.473 62.100 0.063 0.000 0.990 102 T CB 1.628 70.566 68.868 0.117 0.000 0.991 102 T HN 0.717 nan 8.240 nan 0.000 0.440 103 K N 3.406 123.873 120.400 0.111 0.000 2.316 103 K HA 0.404 4.724 4.320 0.000 0.000 0.289 103 K C -0.637 176.052 176.600 0.149 0.000 1.070 103 K CA -0.725 55.642 56.287 0.134 0.000 0.928 103 K CB 0.391 32.960 32.500 0.116 0.000 1.039 103 K HN 0.335 nan 8.250 nan 0.000 0.480 104 L N 4.408 125.749 121.223 0.198 0.000 2.276 104 L HA 0.338 4.678 4.340 0.000 0.000 0.286 104 L C -0.891 176.067 176.870 0.147 0.000 1.061 104 L CA 0.445 55.377 54.840 0.153 0.000 0.807 104 L CB 1.511 43.669 42.059 0.166 0.000 1.177 104 L HN 0.565 nan 8.230 nan 0.000 0.429 105 T N 4.374 118.996 114.554 0.114 0.000 2.856 105 T HA 0.551 4.901 4.350 0.000 0.000 0.283 105 T C -0.676 174.082 174.700 0.097 0.000 1.008 105 T CA -0.460 61.718 62.100 0.129 0.000 0.997 105 T CB 1.673 70.626 68.868 0.141 0.000 0.992 105 T HN 0.326 nan 8.240 nan 0.000 0.454 106 V N 4.701 124.677 119.914 0.102 0.000 2.333 106 V HA 0.334 4.454 4.120 0.000 0.000 0.274 106 V C 0.424 176.568 176.094 0.082 0.000 1.028 106 V CA -0.731 61.608 62.300 0.065 0.000 0.851 106 V CB 0.410 32.257 31.823 0.039 0.000 1.000 106 V HN 0.724 nan 8.190 nan 0.000 0.456 107 L N 3.465 124.729 121.223 0.068 0.000 2.475 107 L HA 0.459 4.799 4.340 0.000 0.000 0.250 107 L C 1.577 178.486 176.870 0.065 0.000 1.224 107 L CA 0.632 55.522 54.840 0.082 0.000 0.821 107 L CB 0.066 42.160 42.059 0.058 0.000 1.141 107 L HN 0.878 nan 8.230 nan 0.000 0.494 108 G N 0.259 109.107 108.800 0.080 0.000 2.225 108 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 108 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 108 G C 0.200 175.121 174.900 0.035 0.000 1.024 108 G CA 0.044 45.179 45.100 0.058 0.000 0.784 108 G HN 0.626 nan 8.290 nan 0.000 0.507 109 Q N 0.604 120.422 119.800 0.030 0.000 2.314 109 Q HA 0.351 4.691 4.340 0.000 0.000 0.258 109 Q C -1.686 174.292 176.000 -0.038 0.000 0.954 109 Q CA -1.441 54.293 55.803 -0.115 0.000 0.890 109 Q CB 0.985 29.460 28.738 -0.437 0.000 1.210 109 Q HN 0.305 nan 8.270 nan 0.000 0.410 110 P HA -0.059 nan 4.420 nan 0.000 0.265 110 P C -0.748 176.631 177.300 0.133 0.000 1.193 110 P CA 0.192 63.312 63.100 0.034 0.000 0.765 110 P CB 0.610 32.310 31.700 0.000 0.000 0.823 111 K N 1.711 122.229 120.400 0.197 0.000 2.355 111 K HA 0.433 4.753 4.320 0.000 0.000 0.270 111 K C -0.557 176.164 176.600 0.202 0.000 1.003 111 K CA -0.276 56.177 56.287 0.276 0.000 0.957 111 K CB 0.199 32.830 32.500 0.219 0.000 0.939 111 K HN 0.615 nan 8.250 nan 0.000 0.482 112 A N 2.360 125.310 122.820 0.217 0.000 2.427 112 A HA 0.619 4.939 4.320 0.000 0.000 0.298 112 A C -1.150 176.423 177.584 -0.018 0.000 1.036 112 A CA -0.731 51.368 52.037 0.103 0.000 0.701 112 A CB 1.526 20.590 19.000 0.106 0.000 1.250 112 A HN 0.798 nan 8.150 nan 0.000 0.412 113 A N 3.423 126.241 122.820 -0.003 0.000 2.371 113 A HA 0.727 5.047 4.320 0.000 0.000 0.257 113 A C -2.315 175.249 177.584 -0.033 0.000 1.089 113 A CA -1.274 50.737 52.037 -0.043 0.000 0.794 113 A CB -0.311 18.696 19.000 0.012 0.000 1.029 113 A HN 0.581 nan 8.150 nan 0.000 0.488 114 P HA 0.210 nan 4.420 nan 0.000 0.280 114 P C -0.437 176.890 177.300 0.045 0.000 1.244 114 P CA -0.117 63.030 63.100 0.079 0.000 0.784 114 P CB 1.070 32.776 31.700 0.010 0.000 0.913 115 S N 1.245 116.986 115.700 0.069 0.000 2.545 115 S HA 0.382 4.852 4.470 0.000 0.000 0.275 115 S C 0.019 174.633 174.600 0.022 0.000 1.299 115 S CA -0.416 57.803 58.200 0.030 0.000 1.048 115 S CB 0.339 63.557 63.200 0.029 0.000 0.938 115 S HN 0.220 nan 8.310 nan 0.000 0.496 116 V N 3.237 123.139 119.914 -0.020 0.000 2.588 116 V HA 0.664 4.785 4.120 0.000 0.000 0.304 116 V C -0.083 175.962 176.094 -0.083 0.000 1.042 116 V CA -0.913 61.356 62.300 -0.051 0.000 0.877 116 V CB 1.917 33.688 31.823 -0.088 0.000 0.996 116 V HN 0.962 nan 8.190 nan 0.000 0.425 117 T N 2.452 116.945 114.554 -0.101 0.000 2.848 117 T HA 0.788 5.139 4.350 0.000 0.000 0.285 117 T C -1.102 173.430 174.700 -0.281 0.000 0.995 117 T CA -0.627 61.343 62.100 -0.217 0.000 0.970 117 T CB 1.859 70.582 68.868 -0.241 0.000 0.976 117 T HN 0.439 nan 8.240 nan 0.000 0.441 118 L N 2.748 123.748 121.223 -0.372 0.000 2.334 118 L HA 0.871 5.211 4.340 0.000 0.000 0.273 118 L C -1.778 174.815 176.870 -0.462 0.000 1.013 118 L CA -1.161 53.525 54.840 -0.257 0.000 0.816 118 L CB 1.196 43.187 42.059 -0.113 0.000 1.278 118 L HN 0.780 nan 8.230 nan 0.000 0.431 119 F N 4.491 124.461 119.950 0.034 0.000 2.556 119 F HA 0.622 5.149 4.527 0.000 0.000 0.314 119 F C -1.999 173.787 175.800 -0.023 0.000 1.106 119 F CA -1.665 56.346 58.000 0.018 0.000 0.911 119 F CB 1.560 40.561 39.000 0.002 0.000 1.190 119 F HN 0.411 nan 8.300 nan 0.000 0.448 120 P HA 0.169 nan 4.420 nan 0.000 0.272 120 P C -2.696 174.466 177.300 -0.230 0.000 1.254 120 P CA -1.162 61.848 63.100 -0.150 0.000 0.795 120 P CB -0.140 31.600 31.700 0.066 0.000 1.022 121 P HA 0.077 nan 4.420 nan 0.000 0.272 121 P C 0.226 177.426 177.300 -0.166 0.000 1.230 121 P CA 0.016 62.912 63.100 -0.340 0.000 0.788 121 P CB 0.191 31.599 31.700 -0.487 0.000 0.949 122 S N 0.418 116.058 115.700 -0.101 0.000 2.614 122 S HA 0.083 4.553 4.470 0.000 0.000 0.265 122 S C 1.592 176.181 174.600 -0.018 0.000 1.303 122 S CA -0.124 58.050 58.200 -0.043 0.000 1.000 122 S CB -0.052 63.120 63.200 -0.047 0.000 0.935 122 S HN 0.331 nan 8.310 nan 0.000 0.551 123 S N 1.651 117.360 115.700 0.015 0.000 2.383 123 S HA -0.107 4.363 4.470 0.000 0.000 0.229 123 S C 1.715 176.323 174.600 0.012 0.000 1.030 123 S CA 1.527 59.745 58.200 0.030 0.000 1.002 123 S CB -0.423 62.798 63.200 0.035 0.000 0.829 123 S HN 0.772 nan 8.310 nan 0.000 0.467 124 E N 0.483 120.681 120.200 -0.004 0.000 2.046 124 E HA -0.141 4.209 4.350 0.000 0.000 0.190 124 E C 2.164 178.753 176.600 -0.019 0.000 0.982 124 E CA 0.767 57.160 56.400 -0.011 0.000 0.800 124 E CB -0.179 29.511 29.700 -0.018 0.000 0.756 124 E HN 0.563 nan 8.360 nan 0.000 0.449 125 E N 0.755 120.934 120.200 -0.034 0.000 2.077 125 E HA -0.188 4.162 4.350 0.000 0.000 0.193 125 E C 2.135 178.714 176.600 -0.036 0.000 0.989 125 E CA 0.542 56.914 56.400 -0.046 0.000 0.800 125 E CB 0.160 29.816 29.700 -0.072 0.000 0.746 125 E HN 0.092 nan 8.360 nan 0.000 0.452 126 L N 0.927 122.136 121.223 -0.024 0.000 2.042 126 L HA -0.217 4.123 4.340 0.000 0.000 0.210 126 L C 2.349 179.228 176.870 0.015 0.000 1.076 126 L CA 1.745 56.589 54.840 0.007 0.000 0.749 126 L CB -1.122 40.966 42.059 0.048 0.000 0.893 126 L HN 0.305 nan 8.230 nan 0.000 0.432 127 Q N -0.909 118.898 119.800 0.011 0.000 2.226 127 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 127 Q C 1.901 177.902 176.000 0.002 0.000 0.975 127 Q CA 1.406 57.215 55.803 0.010 0.000 0.866 127 Q CB -0.142 28.600 28.738 0.007 0.000 0.915 127 Q HN 0.518 nan 8.270 nan 0.000 0.440 128 A N 0.717 123.533 122.820 -0.007 0.000 2.251 128 A HA -0.034 4.286 4.320 0.000 0.000 0.209 128 A C 0.582 178.159 177.584 -0.012 0.000 1.187 128 A CA 0.095 52.124 52.037 -0.012 0.000 0.823 128 A CB -0.223 18.764 19.000 -0.021 0.000 0.846 128 A HN 0.560 nan 8.150 nan 0.000 0.486 129 N N -1.065 117.632 118.700 -0.005 0.000 2.776 129 N HA -0.130 4.610 4.740 0.000 0.000 0.250 129 N C -1.025 174.478 175.510 -0.011 0.000 1.112 129 N CA 0.791 53.840 53.050 -0.001 0.000 0.733 129 N CB -0.445 38.042 38.487 -0.001 0.000 1.097 129 N HN 0.393 nan 8.380 nan 0.000 0.558 130 K N 0.144 120.529 120.400 -0.024 0.000 2.435 130 K HA 0.765 5.085 4.320 0.000 0.000 0.251 130 K C -0.878 175.679 176.600 -0.072 0.000 0.954 130 K CA -0.405 55.855 56.287 -0.045 0.000 0.820 130 K CB 2.280 34.748 32.500 -0.052 0.000 1.292 130 K HN 0.182 nan 8.250 nan 0.000 0.436 131 A N 1.047 123.806 122.820 -0.102 0.000 2.398 131 A HA 0.687 5.007 4.320 0.000 0.000 0.301 131 A C -1.073 176.390 177.584 -0.202 0.000 1.041 131 A CA -0.562 51.367 52.037 -0.181 0.000 0.711 131 A CB 1.305 20.184 19.000 -0.202 0.000 1.240 131 A HN 0.507 nan 8.150 nan 0.000 0.420 132 T N 2.906 117.329 114.554 -0.218 0.000 2.937 132 T HA 0.519 4.869 4.350 0.000 0.000 0.297 132 T C -0.573 174.013 174.700 -0.190 0.000 0.991 132 T CA -0.270 61.729 62.100 -0.168 0.000 0.990 132 T CB 0.838 69.677 68.868 -0.049 0.000 0.991 132 T HN 0.495 nan 8.240 nan 0.000 0.440 133 L N 2.977 124.066 121.223 -0.225 0.000 2.292 133 L HA 0.660 5.000 4.340 0.000 0.000 0.284 133 L C -0.418 176.503 176.870 0.086 0.000 1.065 133 L CA -0.998 53.776 54.840 -0.111 0.000 0.806 133 L CB 1.292 43.272 42.059 -0.132 0.000 1.175 133 L HN 0.377 nan 8.230 nan 0.000 0.431 134 V N 2.163 122.180 119.914 0.173 0.000 2.350 134 V HA 0.206 4.326 4.120 0.000 0.000 0.285 134 V C -0.328 175.850 176.094 0.139 0.000 1.014 134 V CA -0.606 61.751 62.300 0.095 0.000 0.831 134 V CB 1.549 33.446 31.823 0.124 0.000 1.000 134 V HN 0.869 nan 8.190 nan 0.000 0.433 135 c N 7.847 126.483 118.600 0.060 0.000 2.239 135 c HA 0.721 5.291 4.570 0.000 0.000 0.323 135 c C -0.197 173.852 174.090 -0.068 0.000 1.205 135 c CA -0.486 55.825 56.329 -0.030 0.000 1.584 135 c CB -1.045 41.356 42.510 -0.183 0.000 2.201 135 c HN 0.846 nan 8.230 nan 0.000 0.475 136 L N 7.299 128.512 121.223 -0.017 0.000 2.296 136 L HA 0.628 4.968 4.340 0.000 0.000 0.286 136 L C -0.533 176.358 176.870 0.034 0.000 1.023 136 L CA -0.349 54.506 54.840 0.024 0.000 0.812 136 L CB 1.338 43.451 42.059 0.090 0.000 1.223 136 L HN 0.482 nan 8.230 nan 0.000 0.421 137 I N 2.663 123.282 120.570 0.083 0.000 2.410 137 I HA 0.461 4.631 4.170 0.000 0.000 0.286 137 I C -0.119 176.153 176.117 0.257 0.000 1.009 137 I CA 0.116 61.505 61.300 0.147 0.000 1.111 137 I CB 1.819 39.895 38.000 0.126 0.000 1.262 137 I HN 0.585 nan 8.210 nan 0.000 0.443 138 S N 2.484 118.304 115.700 0.201 0.000 2.599 138 S HA 0.682 5.152 4.470 0.000 0.000 0.287 138 S C -0.343 174.310 174.600 0.087 0.000 1.105 138 S CA -0.712 57.555 58.200 0.112 0.000 0.899 138 S CB 2.094 65.323 63.200 0.049 0.000 1.100 138 S HN 0.629 nan 8.310 nan 0.000 0.482 139 D N -0.506 119.857 120.400 -0.061 0.000 3.090 139 D HA -0.129 4.511 4.640 0.000 0.000 0.215 139 D C -0.222 176.080 176.300 0.002 0.000 1.140 139 D CA 1.346 55.319 54.000 -0.045 0.000 0.937 139 D CB -1.961 38.841 40.800 0.004 0.000 1.108 139 D HN 0.600 nan 8.370 nan 0.000 0.420 140 F N -0.553 119.414 119.950 0.028 0.000 2.380 140 F HA 0.639 5.166 4.527 0.000 0.000 0.325 140 F C -0.140 175.742 175.800 0.136 0.000 1.136 140 F CA -0.919 57.024 58.000 -0.095 0.000 1.171 140 F CB 0.698 39.509 39.000 -0.315 0.000 1.230 140 F HN -0.062 nan 8.300 nan 0.000 0.554 141 Y N 2.450 122.830 120.300 0.133 0.000 2.436 141 Y HA 0.425 4.975 4.550 0.000 0.000 0.327 141 Y C -2.859 173.275 175.900 0.390 0.000 1.138 141 Y CA -2.410 55.852 58.100 0.270 0.000 1.042 141 Y CB 2.234 40.806 38.460 0.186 0.000 1.302 141 Y HN 0.514 nan 8.280 nan 0.000 0.439 142 P HA 0.233 nan 4.420 nan 0.000 0.276 142 P C -0.058 177.042 177.300 -0.334 0.000 1.261 142 P CA -0.268 62.297 63.100 -0.892 0.000 0.800 142 P CB 0.975 32.254 31.700 -0.701 0.000 1.066 143 G N -0.213 108.049 108.800 -0.897 0.000 3.102 143 G HA2 0.428 4.388 3.960 0.000 0.000 0.264 143 G HA3 0.428 4.388 3.960 0.000 0.000 0.264 143 G C -0.115 174.602 174.900 -0.305 0.000 0.788 143 G CA 0.005 44.468 45.100 -1.062 0.000 2.029 143 G HN 0.691 nan 8.290 nan 0.000 0.608 144 A N 0.657 123.459 122.820 -0.031 0.000 2.459 144 A HA 0.770 5.090 4.320 0.000 0.000 0.296 144 A C -1.278 176.213 177.584 -0.155 0.000 1.039 144 A CA -0.472 51.510 52.037 -0.092 0.000 0.698 144 A CB 2.261 21.171 19.000 -0.149 0.000 1.261 144 A HN 0.685 nan 8.150 nan 0.000 0.405 145 V N 1.091 120.878 119.914 -0.211 0.000 2.932 145 V HA 0.657 4.777 4.120 0.000 0.000 0.307 145 V C -0.408 175.577 176.094 -0.183 0.000 1.147 145 V CA -0.309 61.804 62.300 -0.312 0.000 0.951 145 V CB 2.657 34.063 31.823 -0.695 0.000 1.031 145 V HN 0.978 nan 8.190 nan 0.000 0.426 146 T N 3.769 118.227 114.554 -0.160 0.000 2.779 146 T HA 0.662 5.012 4.350 0.000 0.000 0.280 146 T C -0.728 173.906 174.700 -0.110 0.000 0.987 146 T CA -0.246 61.792 62.100 -0.104 0.000 0.966 146 T CB 1.347 70.164 68.868 -0.086 0.000 0.933 146 T HN 0.406 nan 8.240 nan 0.000 0.442 147 V N 2.743 122.613 119.914 -0.073 0.000 2.513 147 V HA 0.913 5.033 4.120 0.000 0.000 0.299 147 V C -0.055 176.010 176.094 -0.048 0.000 1.035 147 V CA -0.881 61.359 62.300 -0.100 0.000 0.889 147 V CB 1.487 33.273 31.823 -0.061 0.000 0.988 147 V HN 1.042 nan 8.190 nan 0.000 0.440 148 A N 3.549 126.296 122.820 -0.121 0.000 2.455 148 A HA 0.812 5.132 4.320 0.000 0.000 0.300 148 A C -1.780 175.756 177.584 -0.080 0.000 1.040 148 A CA -0.561 51.471 52.037 -0.009 0.000 0.697 148 A CB 1.051 20.051 19.000 0.000 0.000 1.265 148 A HN 0.749 nan 8.150 nan 0.000 0.407 149 W N 1.178 122.502 121.300 0.039 0.000 2.512 149 W HA 0.702 5.362 4.660 0.000 0.000 0.335 149 W C 0.017 176.582 176.519 0.077 0.000 1.088 149 W CA -0.316 57.075 57.345 0.076 0.000 1.236 149 W CB 1.836 31.360 29.460 0.106 0.000 1.307 149 W HN 0.499 nan 8.180 nan 0.000 0.567 150 K N 1.881 122.473 120.400 0.320 0.000 2.413 150 K HA 0.632 4.952 4.320 0.000 0.000 0.257 150 K C -0.627 176.011 176.600 0.064 0.000 0.946 150 K CA -0.617 55.757 56.287 0.145 0.000 0.823 150 K CB 1.711 34.233 32.500 0.036 0.000 1.109 150 K HN 0.415 nan 8.250 nan 0.000 0.427 151 A N 3.792 126.541 122.820 -0.118 0.000 2.415 151 A HA 0.349 4.669 4.320 0.000 0.000 0.309 151 A C 0.027 177.225 177.584 -0.644 0.000 1.356 151 A CA -0.019 51.633 52.037 -0.642 0.000 0.998 151 A CB -0.295 18.411 19.000 -0.491 0.000 1.145 151 A HN 0.899 nan 8.150 nan 0.000 0.545 152 D N 1.449 121.481 120.400 -0.612 0.000 4.372 152 D HA -0.226 4.414 4.640 0.000 0.000 0.169 152 D C 1.400 177.585 176.300 -0.191 0.000 0.680 152 D CA 2.577 56.381 54.000 -0.326 0.000 1.152 152 D CB -1.095 39.537 40.800 -0.281 0.000 0.585 152 D HN 0.537 nan 8.370 nan 0.000 0.493 153 S N -1.047 114.558 115.700 -0.158 0.000 2.520 153 S HA 0.181 4.651 4.470 0.000 0.000 0.219 153 S C 0.568 175.121 174.600 -0.079 0.000 1.028 153 S CA 0.305 58.450 58.200 -0.093 0.000 0.921 153 S CB 1.104 64.264 63.200 -0.067 0.000 0.844 153 S HN 0.358 nan 8.310 nan 0.000 0.495 154 S N 3.342 118.976 115.700 -0.110 0.000 2.545 154 S HA 0.379 4.849 4.470 0.000 0.000 0.275 154 S C -2.718 171.862 174.600 -0.034 0.000 1.299 154 S CA -1.603 56.555 58.200 -0.070 0.000 1.048 154 S CB 0.427 63.577 63.200 -0.083 0.000 0.938 154 S HN -0.001 nan 8.310 nan 0.000 0.496 155 P HA 0.242 nan 4.420 nan 0.000 0.272 155 P C -1.278 176.064 177.300 0.070 0.000 1.223 155 P CA -0.356 62.773 63.100 0.049 0.000 0.784 155 P CB 0.666 32.391 31.700 0.042 0.000 0.923 156 V N 2.666 122.653 119.914 0.121 0.000 2.668 156 V HA 0.304 4.424 4.120 0.000 0.000 0.304 156 V C 0.657 176.822 176.094 0.117 0.000 1.071 156 V CA -0.485 61.886 62.300 0.119 0.000 0.894 156 V CB 1.948 33.863 31.823 0.153 0.000 1.008 156 V HN 0.338 nan 8.190 nan 0.000 0.425 157 K N 5.404 125.851 120.400 0.079 0.000 2.242 157 K HA 0.492 4.812 4.320 0.000 0.000 0.200 157 K C 0.882 177.502 176.600 0.034 0.000 1.050 157 K CA 1.081 57.407 56.287 0.065 0.000 0.981 157 K CB 0.079 32.609 32.500 0.051 0.000 0.795 157 K HN 0.891 nan 8.250 nan 0.000 0.477 158 A N 0.612 123.448 122.820 0.027 0.000 2.545 158 A HA 0.427 4.747 4.320 0.000 0.000 0.253 158 A C 0.869 178.429 177.584 -0.039 0.000 1.074 158 A CA 0.627 52.666 52.037 0.005 0.000 0.760 158 A CB -1.091 17.921 19.000 0.020 0.000 1.005 158 A HN 0.689 nan 8.150 nan 0.000 0.506 159 G N 1.044 109.814 108.800 -0.051 0.000 2.160 159 G HA2 0.023 3.983 3.960 0.000 0.000 0.244 159 G HA3 0.023 3.983 3.960 0.000 0.000 0.244 159 G C 0.205 175.015 174.900 -0.150 0.000 1.022 159 G CA 0.409 45.453 45.100 -0.094 0.000 0.741 159 G HN 2.325 nan 8.290 nan 0.000 0.508 160 V N -2.687 117.165 119.914 -0.104 0.000 2.394 160 V HA 0.856 4.976 4.120 0.000 0.000 0.282 160 V C -0.223 175.883 176.094 0.021 0.000 1.031 160 V CA -1.211 61.035 62.300 -0.090 0.000 0.881 160 V CB 1.901 33.713 31.823 -0.018 0.000 0.982 160 V HN 0.218 nan 8.190 nan 0.000 0.451 161 E N 3.482 123.725 120.200 0.071 0.000 2.155 161 E HA 0.493 4.843 4.350 0.000 0.000 0.264 161 E C -0.720 176.009 176.600 0.216 0.000 0.886 161 E CA -0.378 56.094 56.400 0.121 0.000 0.752 161 E CB 2.066 31.820 29.700 0.090 0.000 1.133 161 E HN 0.817 nan 8.360 nan 0.000 0.414 162 T N 1.700 116.361 114.554 0.177 0.000 2.824 162 T HA 0.307 4.657 4.350 0.000 0.000 0.282 162 T C 0.301 175.093 174.700 0.154 0.000 0.993 162 T CA -0.725 61.487 62.100 0.187 0.000 0.967 162 T CB 1.387 70.352 68.868 0.160 0.000 0.960 162 T HN 0.493 nan 8.240 nan 0.000 0.441 163 T N 0.477 115.134 114.554 0.173 0.000 2.860 163 T HA 0.345 4.695 4.350 0.000 0.000 0.299 163 T C 0.867 175.644 174.700 0.129 0.000 1.045 163 T CA -0.704 61.485 62.100 0.148 0.000 1.071 163 T CB 0.432 69.401 68.868 0.168 0.000 0.985 163 T HN 0.698 nan 8.240 nan 0.000 0.537 164 T N 1.091 115.712 114.554 0.112 0.000 2.926 164 T HA 0.345 4.695 4.350 0.000 0.000 0.307 164 T C -2.152 172.642 174.700 0.157 0.000 1.059 164 T CA -1.392 60.775 62.100 0.111 0.000 1.122 164 T CB -0.128 68.794 68.868 0.090 0.000 0.972 164 T HN 0.666 nan 8.240 nan 0.000 0.545 165 P HA 0.265 nan 4.420 nan 0.000 0.270 165 P C -0.780 176.691 177.300 0.286 0.000 1.223 165 P CA -0.394 62.885 63.100 0.300 0.000 0.785 165 P CB 0.629 32.534 31.700 0.342 0.000 0.923 166 S N -0.420 115.459 115.700 0.298 0.000 2.540 166 S HA 0.449 4.919 4.470 0.000 0.000 0.275 166 S C -0.651 173.967 174.600 0.029 0.000 1.123 166 S CA -1.072 57.245 58.200 0.195 0.000 0.907 166 S CB 1.672 64.934 63.200 0.103 0.000 1.081 166 S HN 0.400 nan 8.310 nan 0.000 0.476 167 K N 1.597 121.908 120.400 -0.148 0.000 2.379 167 K HA 0.181 4.501 4.320 0.000 0.000 0.284 167 K C -0.053 176.367 176.600 -0.300 0.000 1.044 167 K CA -0.017 55.956 56.287 -0.523 0.000 0.974 167 K CB 0.367 32.621 32.500 -0.410 0.000 0.962 167 K HN 0.677 nan 8.250 nan 0.000 0.474 168 Q N 1.263 120.862 119.800 -0.336 0.000 2.317 168 Q HA 0.058 4.398 4.340 0.000 0.000 0.229 168 Q C 0.858 176.764 176.000 -0.156 0.000 0.984 168 Q CA -0.131 55.557 55.803 -0.191 0.000 0.911 168 Q CB 1.243 29.881 28.738 -0.168 0.000 1.217 168 Q HN 0.854 nan 8.270 nan 0.000 0.501 169 S N 0.113 115.753 115.700 -0.099 0.000 2.603 169 S HA -0.092 4.378 4.470 0.000 0.000 0.229 169 S C 0.825 175.384 174.600 -0.069 0.000 0.972 169 S CA 0.830 58.986 58.200 -0.073 0.000 0.935 169 S CB -0.247 62.924 63.200 -0.048 0.000 0.769 169 S HN 0.720 nan 8.310 nan 0.000 0.536 170 N N 1.247 119.895 118.700 -0.087 0.000 2.325 170 N HA 0.112 4.852 4.740 0.000 0.000 0.182 170 N C 0.409 175.857 175.510 -0.103 0.000 1.088 170 N CA 0.546 53.548 53.050 -0.080 0.000 0.879 170 N CB -0.877 37.567 38.487 -0.071 0.000 0.983 170 N HN 0.633 nan 8.380 nan 0.000 0.471 171 N N -1.724 116.892 118.700 -0.139 0.000 2.947 171 N HA -0.153 4.587 4.740 0.000 0.000 0.185 171 N C -0.705 174.701 175.510 -0.174 0.000 1.026 171 N CA 0.537 53.495 53.050 -0.154 0.000 1.028 171 N CB -0.651 37.770 38.487 -0.109 0.000 0.985 171 N HN 0.263 nan 8.380 nan 0.000 0.559 172 K N -0.015 120.293 120.400 -0.153 0.000 2.525 172 K HA 0.410 4.730 4.320 0.000 0.000 0.262 172 K C -0.629 175.739 176.600 -0.387 0.000 1.049 172 K CA 0.225 56.481 56.287 -0.052 0.000 0.961 172 K CB 0.258 32.734 32.500 -0.040 0.000 1.258 172 K HN 0.020 nan 8.250 nan 0.000 0.501 173 Y N -1.058 118.970 120.300 -0.452 0.000 2.545 173 Y HA 0.508 5.059 4.550 0.000 0.000 0.348 173 Y C -0.549 174.842 175.900 -0.849 0.000 1.002 173 Y CA -0.996 56.687 58.100 -0.696 0.000 1.039 173 Y CB 2.270 40.186 38.460 -0.906 0.000 1.271 173 Y HN 0.558 nan 8.280 nan 0.000 0.467 174 A N 1.454 124.139 122.820 -0.226 0.000 2.365 174 A HA 0.984 5.304 4.320 0.000 0.000 0.318 174 A C -1.233 176.494 177.584 0.238 0.000 1.091 174 A CA -0.265 51.772 52.037 -0.000 0.000 0.763 174 A CB 1.087 20.096 19.000 0.016 0.000 1.248 174 A HN 0.984 nan 8.150 nan 0.000 0.442 175 A N 0.832 123.862 122.820 0.351 0.000 2.606 175 A HA 0.879 5.199 4.320 0.000 0.000 0.293 175 A C -0.401 177.291 177.584 0.179 0.000 1.082 175 A CA 0.026 52.234 52.037 0.284 0.000 0.685 175 A CB 1.309 20.504 19.000 0.325 0.000 1.284 175 A HN 1.972 nan 8.150 nan 0.000 0.408 176 S N -0.095 115.688 115.700 0.138 0.000 2.570 176 S HA 0.864 5.334 4.470 0.000 0.000 0.286 176 S C -0.547 174.081 174.600 0.047 0.000 1.099 176 S CA -0.687 57.538 58.200 0.042 0.000 0.913 176 S CB 1.799 65.010 63.200 0.018 0.000 1.085 176 S HN 1.252 nan 8.310 nan 0.000 0.480 177 S N 0.617 116.287 115.700 -0.050 0.000 2.557 177 S HA 0.693 5.163 4.470 0.000 0.000 0.291 177 S C -1.923 172.718 174.600 0.068 0.000 1.116 177 S CA -0.571 57.724 58.200 0.158 0.000 0.992 177 S CB 0.500 63.911 63.200 0.352 0.000 1.028 177 S HN 0.607 nan 8.310 nan 0.000 0.484 178 Y N 2.861 123.285 120.300 0.206 0.000 2.393 178 Y HA 0.659 5.209 4.550 0.000 0.000 0.341 178 Y C -0.291 175.414 175.900 -0.325 0.000 0.988 178 Y CA -1.009 57.093 58.100 0.003 0.000 1.078 178 Y CB 1.501 39.945 38.460 -0.028 0.000 1.203 178 Y HN 0.495 nan 8.280 nan 0.000 0.453 179 L N 2.794 123.679 121.223 -0.563 0.000 2.325 179 L HA 0.602 4.942 4.340 0.000 0.000 0.281 179 L C -0.753 175.851 176.870 -0.443 0.000 1.004 179 L CA -0.306 54.048 54.840 -0.810 0.000 0.823 179 L CB 1.322 42.411 42.059 -1.617 0.000 1.236 179 L HN 0.532 nan 8.230 nan 0.000 0.415 180 S N 6.283 121.807 115.700 -0.293 0.000 2.475 180 S HA 0.736 5.206 4.470 0.000 0.000 0.281 180 S C -0.333 174.155 174.600 -0.187 0.000 1.198 180 S CA -0.469 57.611 58.200 -0.200 0.000 1.063 180 S CB 0.571 63.692 63.200 -0.131 0.000 0.972 180 S HN 0.555 nan 8.310 nan 0.000 0.486 181 L N 2.044 123.164 121.223 -0.172 0.000 2.333 181 L HA 0.590 4.930 4.340 0.000 0.000 0.263 181 L C 0.715 177.557 176.870 -0.047 0.000 1.014 181 L CA -1.029 53.749 54.840 -0.103 0.000 0.820 181 L CB 2.178 44.158 42.059 -0.130 0.000 1.352 181 L HN 0.643 nan 8.230 nan 0.000 0.421 182 T N -2.932 111.627 114.554 0.008 0.000 2.828 182 T HA 0.254 4.604 4.350 0.000 0.000 0.290 182 T C -2.074 172.670 174.700 0.073 0.000 1.019 182 T CA -1.525 60.591 62.100 0.026 0.000 1.031 182 T CB 1.136 70.023 68.868 0.032 0.000 1.001 182 T HN 0.327 nan 8.240 nan 0.000 0.531 183 P HA 0.003 nan 4.420 nan 0.000 0.222 183 P C 1.103 178.490 177.300 0.146 0.000 1.147 183 P CA 0.813 63.990 63.100 0.128 0.000 0.790 183 P CB 0.088 31.838 31.700 0.084 0.000 0.780 184 E N -0.959 119.297 120.200 0.092 0.000 2.170 184 E HA -0.089 4.261 4.350 0.000 0.000 0.191 184 E C 2.095 178.733 176.600 0.063 0.000 0.981 184 E CA 0.854 57.289 56.400 0.058 0.000 0.830 184 E CB -0.450 29.266 29.700 0.026 0.000 0.775 184 E HN 0.330 nan 8.360 nan 0.000 0.470 185 Q N -0.635 119.235 119.800 0.117 0.000 2.083 185 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 185 Q C 1.854 178.067 176.000 0.356 0.000 0.969 185 Q CA 0.990 56.901 55.803 0.179 0.000 0.838 185 Q CB -0.266 28.593 28.738 0.202 0.000 0.900 185 Q HN 0.478 nan 8.270 nan 0.000 0.436 186 W N 1.823 123.198 121.300 0.124 0.000 2.355 186 W HA -0.187 4.473 4.660 0.000 0.000 0.309 186 W C 1.149 177.781 176.519 0.189 0.000 1.206 186 W CA 1.113 58.560 57.345 0.171 0.000 1.284 186 W CB 0.162 29.648 29.460 0.042 0.000 1.145 186 W HN 0.010 nan 8.180 nan 0.000 0.502 187 K N 0.001 120.395 120.400 -0.009 0.000 2.361 187 K HA -0.065 4.255 4.320 0.000 0.000 0.196 187 K C 2.235 178.750 176.600 -0.142 0.000 1.039 187 K CA 0.753 56.935 56.287 -0.175 0.000 1.001 187 K CB 0.040 32.505 32.500 -0.057 0.000 0.795 187 K HN -0.073 nan 8.250 nan 0.000 0.495 188 S N 0.308 115.933 115.700 -0.125 0.000 2.355 188 S HA -0.084 4.386 4.470 0.000 0.000 0.222 188 S C 0.804 175.237 174.600 -0.279 0.000 1.031 188 S CA 0.885 58.944 58.200 -0.234 0.000 0.993 188 S CB -0.045 62.941 63.200 -0.357 0.000 0.859 188 S HN 0.252 nan 8.310 nan 0.000 0.453 189 H N 0.474 119.511 119.070 -0.057 0.000 2.505 189 H HA 0.347 4.903 4.556 0.000 0.000 0.355 189 H C 1.229 176.440 175.328 -0.195 0.000 1.179 189 H CA -0.253 55.710 56.048 -0.141 0.000 1.343 189 H CB 0.682 30.289 29.762 -0.258 0.000 1.501 189 H HN 0.250 nan 8.280 nan 0.000 0.569 190 R N 0.355 120.832 120.500 -0.038 0.000 2.153 190 R HA 0.025 4.365 4.340 0.000 0.000 0.218 190 R C 0.311 176.540 176.300 -0.118 0.000 1.072 190 R CA 0.549 56.593 56.100 -0.093 0.000 0.990 190 R CB 0.410 30.672 30.300 -0.062 0.000 0.889 190 R HN 0.419 nan 8.270 nan 0.000 0.452 191 S N -1.128 114.495 115.700 -0.129 0.000 2.537 191 S HA 0.451 4.921 4.470 0.000 0.000 0.270 191 S C -1.960 172.561 174.600 -0.133 0.000 1.142 191 S CA -0.765 57.389 58.200 -0.076 0.000 0.870 191 S CB 1.145 64.314 63.200 -0.051 0.000 1.112 191 S HN 0.089 nan 8.310 nan 0.000 0.466 192 Y N 1.158 121.568 120.300 0.184 0.000 2.442 192 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 192 Y C 0.009 176.049 175.900 0.234 0.000 0.976 192 Y CA -0.361 57.908 58.100 0.283 0.000 1.040 192 Y CB 2.660 41.424 38.460 0.507 0.000 1.228 192 Y HN 0.696 nan 8.280 nan 0.000 0.451 193 S N 1.742 117.653 115.700 0.351 0.000 2.521 193 S HA 0.436 4.907 4.470 0.000 0.000 0.295 193 S C -1.238 173.345 174.600 -0.029 0.000 1.098 193 S CA -0.653 57.626 58.200 0.131 0.000 0.999 193 S CB 1.587 64.809 63.200 0.036 0.000 1.034 193 S HN 0.757 nan 8.310 nan 0.000 0.483 194 c N 3.111 121.527 118.600 -0.307 0.000 2.350 194 c HA 0.579 5.149 4.570 0.000 0.000 0.348 194 c C -0.477 173.367 174.090 -0.409 0.000 1.260 194 c CA -0.158 55.729 56.329 -0.736 0.000 1.966 194 c CB 0.004 42.009 42.510 -0.843 0.000 2.380 194 c HN 0.847 nan 8.230 nan 0.000 0.535 195 Q N 3.493 123.051 119.800 -0.403 0.000 2.320 195 Q HA 0.485 4.825 4.340 0.000 0.000 0.268 195 Q C -1.226 174.639 176.000 -0.225 0.000 1.023 195 Q CA -0.255 55.408 55.803 -0.234 0.000 0.744 195 Q CB 2.186 30.832 28.738 -0.153 0.000 1.246 195 Q HN 0.680 nan 8.270 nan 0.000 0.462 196 V N 3.380 123.182 119.914 -0.187 0.000 2.350 196 V HA 0.454 4.574 4.120 0.000 0.000 0.285 196 V C -0.796 175.222 176.094 -0.127 0.000 1.014 196 V CA -0.015 62.180 62.300 -0.174 0.000 0.831 196 V CB 1.583 33.288 31.823 -0.196 0.000 1.000 196 V HN 0.696 nan 8.190 nan 0.000 0.433 197 T N 7.141 121.625 114.554 -0.116 0.000 2.744 197 T HA 0.409 4.759 4.350 0.000 0.000 0.291 197 T C -0.659 173.996 174.700 -0.075 0.000 0.957 197 T CA 0.024 62.074 62.100 -0.082 0.000 1.002 197 T CB 0.079 68.899 68.868 -0.080 0.000 0.919 197 T HN 0.796 nan 8.240 nan 0.000 0.468 198 H N 3.142 122.125 119.070 -0.144 0.000 2.689 198 H HA 0.192 4.748 4.556 0.000 0.000 0.346 198 H C 0.272 175.551 175.328 -0.082 0.000 1.037 198 H CA -0.356 55.604 56.048 -0.147 0.000 1.234 198 H CB 0.925 30.590 29.762 -0.162 0.000 1.572 198 H HN 0.662 nan 8.280 nan 0.000 0.524 199 E N 3.098 122.975 120.200 -0.537 0.000 3.811 199 E HA -0.275 4.075 4.350 0.000 0.000 0.301 199 E C 0.975 177.495 176.600 -0.133 0.000 0.657 199 E CA 1.920 58.129 56.400 -0.319 0.000 1.066 199 E CB -1.284 28.262 29.700 -0.256 0.000 1.589 199 E HN 1.066 nan 8.360 nan 0.000 0.431 200 G N -1.396 107.352 108.800 -0.087 0.000 3.033 200 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 200 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 200 G C 0.116 175.001 174.900 -0.024 0.000 1.006 200 G CA 0.174 45.244 45.100 -0.049 0.000 0.808 200 G HN 0.206 nan 8.290 nan 0.000 0.499 201 S N 1.370 117.070 115.700 0.001 0.000 2.545 201 S HA 0.598 5.068 4.470 0.000 0.000 0.275 201 S C -0.142 174.456 174.600 -0.003 0.000 1.299 201 S CA 0.242 58.449 58.200 0.011 0.000 1.048 201 S CB 1.663 64.887 63.200 0.040 0.000 0.938 201 S HN 0.299 nan 8.310 nan 0.000 0.496 202 T N 2.617 117.159 114.554 -0.019 0.000 2.791 202 T HA 0.423 4.773 4.350 0.000 0.000 0.288 202 T C -0.582 174.093 174.700 -0.042 0.000 0.999 202 T CA -0.439 61.639 62.100 -0.038 0.000 0.952 202 T CB 1.155 69.995 68.868 -0.046 0.000 0.938 202 T HN 0.476 nan 8.240 nan 0.000 0.444 203 V N 3.553 123.435 119.914 -0.054 0.000 2.483 203 V HA 0.731 4.851 4.120 0.000 0.000 0.295 203 V C -0.671 175.372 176.094 -0.086 0.000 1.035 203 V CA -0.558 61.707 62.300 -0.058 0.000 0.896 203 V CB 1.548 33.343 31.823 -0.048 0.000 0.986 203 V HN 0.940 nan 8.190 nan 0.000 0.447 204 E N 5.606 125.759 120.200 -0.079 0.000 2.265 204 E HA 0.430 4.780 4.350 0.000 0.000 0.262 204 E C -1.397 175.154 176.600 -0.082 0.000 0.889 204 E CA -0.802 55.541 56.400 -0.095 0.000 0.789 204 E CB 1.501 31.155 29.700 -0.077 0.000 1.221 204 E HN 0.687 nan 8.360 nan 0.000 0.414 205 K N 2.363 122.702 120.400 -0.103 0.000 2.156 205 K HA 0.485 4.805 4.320 0.000 0.000 0.254 205 K C -0.766 175.804 176.600 -0.051 0.000 0.950 205 K CA -0.669 55.569 56.287 -0.081 0.000 0.849 205 K CB 2.159 34.594 32.500 -0.108 0.000 1.100 205 K HN 0.486 nan 8.250 nan 0.000 0.434 206 T N 0.958 115.506 114.554 -0.010 0.000 2.863 206 T HA 0.502 4.852 4.350 0.000 0.000 0.285 206 T C -0.485 174.272 174.700 0.096 0.000 1.009 206 T CA -0.782 61.347 62.100 0.049 0.000 0.989 206 T CB 1.603 70.493 68.868 0.037 0.000 1.004 206 T HN 0.406 nan 8.240 nan 0.000 0.455 207 V N -0.731 119.306 119.914 0.204 0.000 2.823 207 V HA 1.059 5.179 4.120 0.000 0.000 0.312 207 V C -0.712 175.605 176.094 0.371 0.000 1.072 207 V CA -1.281 61.199 62.300 0.301 0.000 0.937 207 V CB 1.411 33.464 31.823 0.384 0.000 1.013 207 V HN 1.176 nan 8.190 nan 0.000 0.430 208 A N 3.586 126.583 122.820 0.295 0.000 2.486 208 A HA 0.975 5.295 4.320 0.000 0.000 0.300 208 A C -2.999 174.553 177.584 -0.053 0.000 1.048 208 A CA -1.677 50.375 52.037 0.025 0.000 0.696 208 A CB 1.768 20.762 19.000 -0.010 0.000 1.278 208 A HN 0.819 nan 8.150 nan 0.000 0.405 209 P HA 0.204 nan 4.420 nan 0.000 0.267 209 P C 0.559 177.826 177.300 -0.055 0.000 1.205 209 P CA 0.387 63.281 63.100 -0.343 0.000 0.765 209 P CB 0.476 31.683 31.700 -0.821 0.000 0.828 210 T N 0.000 114.613 114.554 0.099 0.000 3.816 210 T HA 0.000 4.350 4.350 0.000 0.000 0.228 210 T CA 0.000 62.145 62.100 0.075 0.000 1.349 210 T CB 0.000 68.934 68.868 0.111 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658