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 1x6m_1_C DATA FIRST_RESID 3 DATA SEQUENCE MVDTSGVKIH PAVDNGIKPA QPGFAGGTLH CKCSTNPVRV AVRAQTAHNH DATA SEQUENCE VCGCTKCWKP EGAIFSQVAV VGRDALEVLE GAEKLEIVNA EAPIQRHRCR DATA SEQUENCE DCGVHMYGRI ENRDHPFYGL DFVHTELSDE DGWSAPEFAA FVSSIIESGV DATA SEQUENCE DPSRMEAIRA RLRELGLEPY DALSPPLMDA IATHIAKRSG ALAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.300 176.300 -0.001 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 3 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 4 V N 4.301 124.214 119.914 -0.001 0.000 2.521 4 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 4 V C -0.445 175.649 176.094 -0.000 0.000 1.034 4 V CA 0.278 62.578 62.300 -0.000 0.000 1.045 4 V CB 0.431 32.253 31.823 -0.000 0.000 0.974 4 V HN 0.464 nan 8.190 nan 0.000 0.480 5 D N 4.350 124.750 120.400 0.001 0.000 2.277 5 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 5 D C 0.488 176.788 176.300 0.001 0.000 1.134 5 D CA -0.082 53.918 54.000 0.000 0.000 0.863 5 D CB 1.965 42.766 40.800 0.001 0.000 1.143 5 D HN 0.704 nan 8.370 nan 0.000 0.458 6 T N 1.440 115.993 114.554 -0.001 0.000 3.001 6 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 6 T C 0.612 175.312 174.700 -0.001 0.000 1.040 6 T CA -0.130 61.969 62.100 -0.001 0.000 0.985 6 T CB 0.252 69.117 68.868 -0.005 0.000 1.011 6 T HN 0.275 nan 8.240 nan 0.000 0.509 7 S N 1.199 116.899 115.700 -0.001 0.000 2.702 7 S HA 0.281 4.751 4.470 -0.000 0.000 0.314 7 S C 1.547 176.147 174.600 0.000 0.000 1.244 7 S CA 0.901 59.101 58.200 -0.001 0.000 1.058 7 S CB -0.091 63.108 63.200 -0.001 0.000 0.783 7 S HN 0.752 nan 8.310 nan 0.000 0.503 8 G N 2.129 110.929 108.800 -0.001 0.000 2.168 8 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 8 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 8 G C 0.125 175.026 174.900 0.003 0.000 0.997 8 G CA 0.166 45.266 45.100 -0.001 0.000 0.708 8 G HN 0.755 nan 8.290 nan 0.000 0.520 9 V N 1.838 121.754 119.914 0.005 0.000 2.427 9 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 9 V C 0.446 176.547 176.094 0.012 0.000 1.046 9 V CA -0.226 62.081 62.300 0.012 0.000 0.970 9 V CB 1.284 33.116 31.823 0.014 0.000 1.001 9 V HN 0.251 nan 8.190 nan 0.000 0.476 10 K N 5.723 126.136 120.400 0.022 0.000 2.206 10 K HA 0.508 4.828 4.320 -0.000 0.000 0.264 10 K C 0.031 176.672 176.600 0.068 0.000 0.967 10 K CA -0.654 55.647 56.287 0.023 0.000 0.844 10 K CB 2.426 34.928 32.500 0.004 0.000 1.099 10 K HN 0.328 nan 8.250 nan 0.000 0.441 11 I N 0.411 121.018 120.570 0.062 0.000 3.196 11 I HA 0.083 4.253 4.170 -0.000 0.000 0.248 11 I C 0.707 176.954 176.117 0.216 0.000 1.105 11 I CA 0.923 62.292 61.300 0.114 0.000 1.482 11 I CB -0.288 37.626 38.000 -0.144 0.000 1.400 11 I HN 0.624 nan 8.210 nan 0.000 0.464 12 H N 0.782 119.852 119.070 0.000 0.000 3.079 12 H HA 0.217 4.773 4.556 -0.000 0.000 0.356 12 H C -2.439 172.871 175.328 -0.030 0.000 1.221 12 H CA -1.038 55.003 56.048 -0.012 0.000 1.185 12 H CB 2.896 32.650 29.762 -0.013 0.000 1.882 12 H HN -0.235 nan 8.280 nan 0.000 0.543 13 P HA -0.036 nan 4.420 nan 0.000 0.220 13 P C 1.033 178.371 177.300 0.064 0.000 1.148 13 P CA 1.775 64.808 63.100 -0.112 0.000 0.803 13 P CB 0.101 31.675 31.700 -0.211 0.000 0.782 14 A N -0.361 122.640 122.820 0.303 0.000 2.015 14 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 14 A C 1.978 179.627 177.584 0.108 0.000 1.163 14 A CA 2.012 54.176 52.037 0.211 0.000 0.646 14 A CB -1.290 17.837 19.000 0.212 0.000 0.806 14 A HN 0.240 nan 8.150 nan 0.000 0.448 15 V N -4.577 115.401 119.914 0.106 0.000 3.605 15 V HA 0.139 4.259 4.120 -0.000 0.000 0.284 15 V C 1.110 177.212 176.094 0.014 0.000 1.386 15 V CA 0.804 63.121 62.300 0.029 0.000 1.053 15 V CB -0.053 31.757 31.823 -0.021 0.000 0.857 15 V HN 0.197 nan 8.190 nan 0.000 0.436 16 D N 2.449 122.863 120.400 0.023 0.000 2.144 16 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 16 D C 0.888 177.189 176.300 0.000 0.000 0.984 16 D CA 1.551 55.553 54.000 0.004 0.000 0.834 16 D CB -0.156 40.644 40.800 -0.001 0.000 0.955 16 D HN 0.564 nan 8.370 nan 0.000 0.465 17 N N 0.838 119.541 118.700 0.006 0.000 2.758 17 N HA 0.292 5.032 4.740 -0.000 0.000 0.293 17 N C 0.870 176.382 175.510 0.004 0.000 1.273 17 N CA 0.221 53.273 53.050 0.004 0.000 1.022 17 N CB 0.920 39.411 38.487 0.007 0.000 1.334 17 N HN 0.109 nan 8.380 nan 0.000 0.519 18 G N 0.743 109.543 108.800 -0.001 0.000 2.782 18 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 18 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 18 G C -0.664 174.237 174.900 0.001 0.000 1.372 18 G CA -0.793 44.306 45.100 -0.003 0.000 0.862 18 G HN 0.226 nan 8.290 nan 0.000 0.547 19 I N 0.949 121.517 120.570 -0.002 0.000 2.321 19 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 19 I C 0.695 176.813 176.117 0.002 0.000 0.998 19 I CA -0.523 60.776 61.300 -0.002 0.000 1.227 19 I CB 1.432 39.429 38.000 -0.005 0.000 1.368 19 I HN 0.441 nan 8.210 nan 0.000 0.466 20 K N 7.465 127.868 120.400 0.006 0.000 2.276 20 K HA 0.356 4.676 4.320 -0.000 0.000 0.283 20 K C -2.301 174.296 176.600 -0.006 0.000 1.044 20 K CA -1.402 54.888 56.287 0.005 0.000 0.944 20 K CB 0.357 32.867 32.500 0.017 0.000 1.012 20 K HN 0.365 nan 8.250 nan 0.000 0.472 21 P HA 0.073 nan 4.420 nan 0.000 0.277 21 P C -0.646 176.625 177.300 -0.049 0.000 1.240 21 P CA -0.483 62.605 63.100 -0.020 0.000 0.798 21 P CB 0.916 32.608 31.700 -0.014 0.000 0.979 22 A N 2.258 125.042 122.820 -0.061 0.000 2.448 22 A HA 0.053 4.373 4.320 -0.000 0.000 0.239 22 A C 0.406 177.933 177.584 -0.095 0.000 1.080 22 A CA -0.063 51.904 52.037 -0.117 0.000 0.779 22 A CB -0.295 18.652 19.000 -0.088 0.000 1.026 22 A HN 0.646 nan 8.150 nan 0.000 0.499 23 Q N 1.012 120.735 119.800 -0.128 0.000 2.278 23 Q HA 0.365 4.705 4.340 -0.000 0.000 0.257 23 Q C -2.465 173.545 176.000 0.017 0.000 0.928 23 Q CA -1.988 53.796 55.803 -0.033 0.000 0.932 23 Q CB 0.800 29.545 28.738 0.011 0.000 1.221 23 Q HN 0.442 nan 8.270 nan 0.000 0.434 24 P HA 0.083 nan 4.420 nan 0.000 0.267 24 P C 0.257 177.576 177.300 0.032 0.000 1.205 24 P CA 0.746 63.859 63.100 0.022 0.000 0.765 24 P CB 0.709 32.415 31.700 0.009 0.000 0.828 25 G N 2.239 111.059 108.800 0.033 0.000 2.176 25 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 25 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 25 G C 0.057 174.963 174.900 0.011 0.000 0.979 25 G CA -0.441 44.667 45.100 0.012 0.000 0.641 25 G HN 0.549 nan 8.290 nan 0.000 0.530 26 F N 1.815 121.696 119.950 -0.115 0.000 2.578 26 F HA 0.441 4.968 4.527 -0.000 0.000 0.381 26 F C 1.175 176.871 175.800 -0.173 0.000 1.069 26 F CA 0.729 58.620 58.000 -0.181 0.000 1.231 26 F CB 0.970 39.824 39.000 -0.243 0.000 1.086 26 F HN 0.271 nan 8.300 nan 0.000 0.564 27 A N 4.688 127.108 122.820 -0.666 0.000 2.470 27 A HA 0.632 4.952 4.320 -0.000 0.000 0.251 27 A C 0.859 178.083 177.584 -0.601 0.000 1.245 27 A CA 0.411 52.171 52.037 -0.461 0.000 0.932 27 A CB -0.903 17.911 19.000 -0.309 0.000 1.037 27 A HN 1.646 nan 8.150 nan 0.000 0.522 28 G N -2.191 105.863 108.800 -1.242 0.000 2.396 28 G HA2 0.484 4.444 3.960 -0.000 0.000 0.254 28 G HA3 0.484 4.444 3.960 -0.000 0.000 0.254 28 G C 0.142 174.547 174.900 -0.824 0.000 1.248 28 G CA -0.215 44.414 45.100 -0.785 0.000 1.033 28 G HN 1.992 nan 8.290 nan 0.000 0.502 29 G N -2.506 106.219 108.800 -0.126 0.000 2.356 29 G HA2 0.789 4.749 3.960 -0.000 0.000 0.281 29 G HA3 0.789 4.749 3.960 -0.000 0.000 0.281 29 G C -0.583 174.492 174.900 0.292 0.000 1.246 29 G CA 1.037 46.196 45.100 0.099 0.000 0.889 29 G HN 2.298 nan 8.290 nan 0.000 0.486 30 T N -0.217 114.519 114.554 0.302 0.000 2.881 30 T HA 0.571 4.921 4.350 -0.000 0.000 0.291 30 T C -1.181 173.548 174.700 0.048 0.000 0.990 30 T CA -0.495 61.712 62.100 0.178 0.000 0.976 30 T CB 1.016 69.968 68.868 0.140 0.000 0.970 30 T HN 0.457 nan 8.240 nan 0.000 0.438 31 L N 7.115 128.322 121.223 -0.027 0.000 2.305 31 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 31 L C 0.691 177.452 176.870 -0.181 0.000 1.085 31 L CA -0.188 54.540 54.840 -0.186 0.000 0.813 31 L CB 0.521 42.508 42.059 -0.120 0.000 1.157 31 L HN 0.728 nan 8.230 nan 0.000 0.436 32 H N 0.774 119.851 119.070 0.012 0.000 2.637 32 H HA 0.415 4.971 4.556 -0.000 0.000 0.363 32 H C 0.217 175.515 175.328 -0.049 0.000 1.131 32 H CA -1.120 54.925 56.048 -0.006 0.000 1.183 32 H CB 0.991 30.758 29.762 0.008 0.000 1.637 32 H HN 0.786 nan 8.280 nan 0.000 0.531 33 C N 1.965 121.302 119.300 0.061 0.000 2.877 33 C HA 0.101 4.561 4.460 -0.000 0.000 0.302 33 C C 1.467 176.465 174.990 0.014 0.000 1.416 33 C CA -0.497 58.500 59.018 -0.035 0.000 2.113 33 C CB -0.036 27.677 27.740 -0.044 0.000 2.271 33 C HN 0.946 nan 8.230 nan 0.000 0.729 34 K N -0.289 120.090 120.400 -0.035 0.000 2.374 34 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 34 K C 0.480 177.088 176.600 0.013 0.000 1.023 34 K CA -0.091 56.200 56.287 0.007 0.000 1.103 34 K CB -0.124 32.380 32.500 0.007 0.000 0.848 34 K HN 0.687 nan 8.250 nan 0.000 0.528 35 C N 2.029 121.331 119.300 0.003 0.000 2.611 35 C HA -0.008 4.452 4.460 -0.000 0.000 0.416 35 C C 1.988 176.976 174.990 -0.003 0.000 1.366 35 C CA -0.125 58.894 59.018 0.001 0.000 1.761 35 C CB 0.316 28.055 27.740 -0.001 0.000 2.619 35 C HN 0.486 nan 8.230 nan 0.000 0.606 36 S N 1.088 116.787 115.700 -0.003 0.000 2.428 36 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 36 S C 0.760 175.351 174.600 -0.015 0.000 1.014 36 S CA 0.896 59.091 58.200 -0.009 0.000 0.957 36 S CB -0.069 63.129 63.200 -0.003 0.000 0.784 36 S HN 0.908 nan 8.310 nan 0.000 0.499 37 T N 1.429 115.976 114.554 -0.011 0.000 2.886 37 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 37 T C -1.359 173.335 174.700 -0.009 0.000 1.012 37 T CA -0.726 61.367 62.100 -0.012 0.000 0.982 37 T CB 0.190 69.054 68.868 -0.008 0.000 1.018 37 T HN 0.365 nan 8.240 nan 0.000 0.451 38 N N 2.864 121.557 118.700 -0.011 0.000 2.642 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.269 38 N C -2.864 172.646 175.510 0.001 0.000 1.073 38 N CA -0.068 52.980 53.050 -0.005 0.000 0.748 38 N CB -0.721 37.766 38.487 0.000 0.000 0.894 38 N HN 0.447 nan 8.380 nan 0.000 0.548 39 P HA 0.142 nan 4.420 nan 0.000 0.274 39 P C 0.018 177.339 177.300 0.035 0.000 1.237 39 P CA -0.528 62.581 63.100 0.015 0.000 0.793 39 P CB 0.735 32.443 31.700 0.014 0.000 0.977 40 V N 3.325 123.264 119.914 0.041 0.000 2.540 40 V HA 0.037 4.157 4.120 -0.000 0.000 0.297 40 V C 0.994 177.139 176.094 0.085 0.000 1.024 40 V CA 0.452 62.784 62.300 0.055 0.000 1.105 40 V CB -0.848 31.005 31.823 0.049 0.000 0.938 40 V HN 0.421 nan 8.190 nan 0.000 0.482 41 R N 3.878 124.427 120.500 0.081 0.000 2.393 41 R HA 0.639 4.979 4.340 -0.000 0.000 0.315 41 R C -1.417 174.921 176.300 0.064 0.000 0.952 41 R CA -0.674 55.486 56.100 0.100 0.000 0.842 41 R CB 2.059 32.423 30.300 0.107 0.000 1.163 41 R HN 0.497 nan 8.270 nan 0.000 0.450 42 V N 2.431 122.378 119.914 0.054 0.000 2.384 42 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 42 V C 0.130 176.236 176.094 0.021 0.000 1.020 42 V CA -0.843 61.467 62.300 0.017 0.000 0.850 42 V CB 1.625 33.457 31.823 0.014 0.000 0.987 42 V HN 0.884 nan 8.190 nan 0.000 0.436 43 A N 4.901 127.723 122.820 0.004 0.000 2.328 43 A HA 0.742 5.062 4.320 -0.000 0.000 0.284 43 A C -0.489 177.110 177.584 0.024 0.000 1.160 43 A CA -0.354 51.698 52.037 0.025 0.000 0.818 43 A CB 0.867 19.871 19.000 0.007 0.000 1.087 43 A HN 0.720 nan 8.150 nan 0.000 0.504 44 V N 3.960 123.931 119.914 0.095 0.000 2.349 44 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 44 V C 0.190 176.356 176.094 0.119 0.000 1.014 44 V CA -0.432 61.950 62.300 0.136 0.000 0.826 44 V CB 1.010 32.997 31.823 0.274 0.000 1.009 44 V HN 0.957 nan 8.190 nan 0.000 0.431 45 R N 2.873 123.396 120.500 0.039 0.000 2.831 45 R HA 0.747 5.087 4.340 -0.000 0.000 0.337 45 R C 0.110 176.395 176.300 -0.025 0.000 1.200 45 R CA 0.076 56.164 56.100 -0.021 0.000 1.088 45 R CB 1.069 31.347 30.300 -0.037 0.000 1.397 45 R HN 0.700 nan 8.270 nan 0.000 0.581 46 A N 0.236 123.072 122.820 0.028 0.000 2.609 46 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 46 A C -1.416 176.254 177.584 0.143 0.000 1.096 46 A CA -0.851 51.207 52.037 0.035 0.000 0.684 46 A CB 1.311 20.331 19.000 0.033 0.000 1.282 46 A HN 0.161 nan 8.150 nan 0.000 0.412 47 Q N 0.720 120.609 119.800 0.148 0.000 2.392 47 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 47 Q C 0.599 176.734 176.000 0.226 0.000 1.003 47 Q CA 0.984 56.947 55.803 0.266 0.000 0.888 47 Q CB 0.492 29.344 28.738 0.190 0.000 1.260 47 Q HN 0.943 nan 8.270 nan 0.000 0.435 48 T N 0.183 114.911 114.554 0.289 0.000 2.824 48 T HA 0.828 5.178 4.350 -0.000 0.000 0.277 48 T C -0.336 174.390 174.700 0.044 0.000 0.975 48 T CA -0.378 61.825 62.100 0.172 0.000 0.966 48 T CB 1.267 70.252 68.868 0.195 0.000 1.054 48 T HN 0.756 nan 8.240 nan 0.000 0.533 49 A N -0.513 122.286 122.820 -0.034 0.000 2.566 49 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 49 A C -0.253 177.244 177.584 -0.145 0.000 1.112 49 A CA -0.965 50.944 52.037 -0.213 0.000 0.707 49 A CB 0.375 19.135 19.000 -0.400 0.000 1.302 49 A HN 1.074 nan 8.150 nan 0.000 0.409 50 H N -1.011 118.154 119.070 0.158 0.000 2.713 50 H HA -0.160 4.396 4.556 -0.000 0.000 0.311 50 H C 0.158 175.658 175.328 0.288 0.000 1.175 50 H CA 1.099 57.305 56.048 0.264 0.000 1.143 50 H CB -1.486 28.449 29.762 0.289 0.000 1.434 50 H HN 0.709 nan 8.280 nan 0.000 0.418 51 N N 2.164 120.979 118.700 0.191 0.000 2.513 51 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 51 N C 0.244 175.757 175.510 0.005 0.000 1.180 51 N CA 0.290 53.379 53.050 0.064 0.000 0.948 51 N CB 0.567 39.049 38.487 -0.008 0.000 1.083 51 N HN 0.580 nan 8.380 nan 0.000 0.455 52 H N -0.379 118.531 119.070 -0.267 0.000 2.981 52 H HA 0.425 4.981 4.556 -0.000 0.000 0.327 52 H C -1.085 174.062 175.328 -0.303 0.000 1.342 52 H CA -0.987 54.755 56.048 -0.511 0.000 1.123 52 H CB -0.065 28.922 29.762 -1.293 0.000 1.851 52 H HN 0.212 nan 8.280 nan 0.000 0.531 53 V N -1.010 118.756 119.914 -0.247 0.000 2.509 53 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 53 V C 0.252 176.455 176.094 0.182 0.000 1.047 53 V CA -0.666 61.561 62.300 -0.122 0.000 0.952 53 V CB 0.671 32.383 31.823 -0.184 0.000 0.988 53 V HN 0.846 nan 8.190 nan 0.000 0.469 54 C N 4.157 123.631 119.300 0.290 0.000 2.396 54 C HA 0.818 5.278 4.460 -0.000 0.000 0.321 54 C C 1.313 176.492 174.990 0.315 0.000 1.233 54 C CA 0.413 59.678 59.018 0.412 0.000 1.440 54 C CB 0.766 28.705 27.740 0.332 0.000 2.110 54 C HN 1.249 nan 8.230 nan 0.000 0.473 55 G N 3.167 112.127 108.800 0.267 0.000 3.088 55 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 55 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 55 G C 0.766 175.615 174.900 -0.085 0.000 1.159 55 G CA 0.700 45.688 45.100 -0.187 0.000 0.760 55 G HN 1.168 nan 8.290 nan 0.000 0.550 56 C N 0.762 120.071 119.300 0.016 0.000 2.700 56 C HA 0.514 4.974 4.460 -0.000 0.000 0.397 56 C C 2.344 177.251 174.990 -0.138 0.000 1.301 56 C CA 0.587 59.515 59.018 -0.150 0.000 2.219 56 C CB 0.918 28.413 27.740 -0.408 0.000 2.699 56 C HN 0.341 nan 8.230 nan 0.000 0.669 57 T N -0.271 114.195 114.554 -0.147 0.000 3.014 57 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 57 T C 1.429 176.076 174.700 -0.087 0.000 1.078 57 T CA 0.959 62.989 62.100 -0.115 0.000 1.135 57 T CB -0.261 68.547 68.868 -0.099 0.000 0.895 57 T HN 0.838 nan 8.240 nan 0.000 0.480 58 K N 1.378 121.725 120.400 -0.089 0.000 2.148 58 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 58 K C 1.667 178.292 176.600 0.042 0.000 1.050 58 K CA 0.716 56.982 56.287 -0.035 0.000 0.942 58 K CB -1.184 31.269 32.500 -0.078 0.000 0.724 58 K HN 0.698 nan 8.250 nan 0.000 0.446 59 C N -0.572 118.735 119.300 0.010 0.000 2.382 59 C HA 0.454 4.914 4.460 -0.000 0.000 0.363 59 C C 0.327 175.252 174.990 -0.109 0.000 1.213 59 C CA -1.867 57.198 59.018 0.077 0.000 2.363 59 C CB -0.436 27.427 27.740 0.204 0.000 2.397 59 C HN 0.463 nan 8.230 nan 0.000 0.573 60 W N 3.035 124.043 121.300 -0.487 0.000 2.397 60 W HA 0.377 5.037 4.660 -0.000 0.000 0.327 60 W C -0.073 176.162 176.519 -0.474 0.000 1.421 60 W CA 0.298 57.206 57.345 -0.728 0.000 1.288 60 W CB 0.311 29.182 29.460 -0.982 0.000 1.312 60 W HN 0.706 nan 8.180 nan 0.000 0.559 61 K N 8.688 128.353 120.400 -1.224 0.000 2.259 61 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 61 K C -2.223 173.382 176.600 -1.660 0.000 0.936 61 K CA -1.902 53.714 56.287 -1.119 0.000 0.810 61 K CB 1.539 33.716 32.500 -0.538 0.000 1.143 61 K HN 0.222 nan 8.250 nan 0.000 0.427 62 P HA -0.025 nan 4.420 nan 0.000 0.272 62 P C -0.504 176.510 177.300 -0.477 0.000 1.223 62 P CA -0.142 62.430 63.100 -0.880 0.000 0.784 62 P CB 0.561 31.944 31.700 -0.529 0.000 0.923 63 E N 0.659 120.709 120.200 -0.251 0.000 2.558 63 E HA 0.083 4.433 4.350 -0.000 0.000 0.255 63 E C 1.520 178.023 176.600 -0.162 0.000 0.968 63 E CA 1.653 57.953 56.400 -0.167 0.000 0.939 63 E CB -0.163 29.494 29.700 -0.072 0.000 0.921 63 E HN 0.810 nan 8.360 nan 0.000 0.477 64 G N 3.117 111.828 108.800 -0.148 0.000 2.417 64 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.233 64 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.233 64 G C 0.507 175.327 174.900 -0.135 0.000 1.103 64 G CA 0.194 45.220 45.100 -0.123 0.000 0.647 64 G HN 0.865 nan 8.290 nan 0.000 0.512 65 A N 1.127 123.832 122.820 -0.190 0.000 2.524 65 A HA 0.551 4.871 4.320 -0.000 0.000 0.250 65 A C 1.697 179.214 177.584 -0.112 0.000 1.078 65 A CA 0.556 52.497 52.037 -0.160 0.000 0.761 65 A CB -0.206 18.618 19.000 -0.293 0.000 1.012 65 A HN 1.414 nan 8.150 nan 0.000 0.500 66 I N -0.816 119.739 120.570 -0.026 0.000 2.830 66 I HA 0.148 4.318 4.170 -0.000 0.000 0.263 66 I C -0.253 175.728 176.117 -0.228 0.000 1.230 66 I CA 0.493 61.730 61.300 -0.106 0.000 1.480 66 I CB -0.249 37.691 38.000 -0.100 0.000 1.095 66 I HN 0.367 nan 8.210 nan 0.000 0.455 67 F N 0.603 120.543 119.950 -0.016 0.000 2.546 67 F HA 0.509 5.036 4.527 0.000 0.000 0.320 67 F C 0.593 176.423 175.800 0.050 0.000 1.076 67 F CA -0.789 57.221 58.000 0.017 0.000 0.928 67 F CB 1.822 40.843 39.000 0.035 0.000 1.189 67 F HN -0.252 nan 8.300 nan 0.000 0.465 68 S N 1.165 116.958 115.700 0.154 0.000 2.610 68 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 68 S C -0.663 173.891 174.600 -0.076 0.000 1.274 68 S CA -0.512 57.720 58.200 0.053 0.000 1.023 68 S CB 0.842 64.077 63.200 0.057 0.000 0.962 68 S HN 0.666 nan 8.310 nan 0.000 0.523 69 Q N 3.442 123.079 119.800 -0.270 0.000 2.425 69 Q HA 0.549 4.889 4.340 -0.000 0.000 0.254 69 Q C -1.582 174.352 176.000 -0.109 0.000 1.032 69 Q CA -0.411 55.161 55.803 -0.384 0.000 0.798 69 Q CB 1.259 29.570 28.738 -0.711 0.000 1.210 69 Q HN 0.508 nan 8.270 nan 0.000 0.491 70 V N 2.608 122.359 119.914 -0.272 0.000 2.769 70 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 70 V C -1.131 174.802 176.094 -0.269 0.000 1.061 70 V CA -0.204 61.951 62.300 -0.242 0.000 0.931 70 V CB 1.908 33.653 31.823 -0.130 0.000 1.010 70 V HN 0.885 nan 8.190 nan 0.000 0.433 71 A N 4.233 126.970 122.820 -0.138 0.000 2.524 71 A HA 0.934 5.254 4.320 -0.000 0.000 0.286 71 A C -1.425 176.101 177.584 -0.096 0.000 1.203 71 A CA -0.581 51.427 52.037 -0.047 0.000 0.736 71 A CB 2.004 20.971 19.000 -0.055 0.000 1.322 71 A HN 1.006 nan 8.150 nan 0.000 0.424 72 V N -0.390 119.472 119.914 -0.086 0.000 2.680 72 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 72 V C -0.956 175.090 176.094 -0.080 0.000 1.052 72 V CA -0.391 61.788 62.300 -0.202 0.000 0.908 72 V CB 1.720 33.445 31.823 -0.164 0.000 1.001 72 V HN 1.068 nan 8.190 nan 0.000 0.431 73 V N 4.052 123.916 119.914 -0.084 0.000 3.007 73 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 73 V C 0.441 176.512 176.094 -0.038 0.000 1.120 73 V CA 0.005 62.291 62.300 -0.023 0.000 0.980 73 V CB 2.302 34.138 31.823 0.021 0.000 1.033 73 V HN 1.033 nan 8.190 nan 0.000 0.429 74 G N 3.055 111.841 108.800 -0.023 0.000 2.254 74 G HA2 0.116 4.076 3.960 -0.000 0.000 0.253 74 G HA3 0.116 4.076 3.960 -0.000 0.000 0.253 74 G C 0.750 175.616 174.900 -0.057 0.000 1.246 74 G CA 0.467 45.543 45.100 -0.039 0.000 0.946 74 G HN 1.004 nan 8.290 nan 0.000 0.474 75 R N 1.836 122.285 120.500 -0.084 0.000 2.153 75 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 75 R C 1.351 177.592 176.300 -0.098 0.000 1.158 75 R CA 2.177 58.215 56.100 -0.104 0.000 0.975 75 R CB -0.120 30.092 30.300 -0.146 0.000 0.871 75 R HN 0.714 nan 8.270 nan 0.000 0.450 76 D N -1.113 119.241 120.400 -0.077 0.000 2.325 76 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 76 D C 0.759 177.026 176.300 -0.054 0.000 1.122 76 D CA 0.476 54.437 54.000 -0.066 0.000 0.850 76 D CB 0.643 41.413 40.800 -0.050 0.000 0.921 76 D HN 0.282 nan 8.370 nan 0.000 0.513 77 A N 0.123 122.913 122.820 -0.050 0.000 2.238 77 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 77 A C 0.542 178.099 177.584 -0.045 0.000 1.179 77 A CA -0.155 51.862 52.037 -0.032 0.000 0.827 77 A CB -0.122 18.876 19.000 -0.004 0.000 0.856 77 A HN 0.334 nan 8.150 nan 0.000 0.488 78 L N -0.250 120.920 121.223 -0.089 0.000 2.313 78 L HA 0.681 5.021 4.340 -0.000 0.000 0.283 78 L C -0.755 176.009 176.870 -0.178 0.000 1.013 78 L CA -0.723 54.033 54.840 -0.140 0.000 0.816 78 L CB 1.166 43.107 42.059 -0.196 0.000 1.236 78 L HN 0.220 nan 8.230 nan 0.000 0.419 79 E N 3.982 124.092 120.200 -0.151 0.000 2.260 79 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 79 E C -1.567 174.962 176.600 -0.119 0.000 0.887 79 E CA -0.762 55.559 56.400 -0.131 0.000 0.777 79 E CB 2.176 31.831 29.700 -0.074 0.000 1.205 79 E HN 0.575 nan 8.360 nan 0.000 0.414 80 V N 6.589 126.425 119.914 -0.130 0.000 2.479 80 V HA 0.011 4.131 4.120 -0.000 0.000 0.281 80 V C 1.410 177.491 176.094 -0.021 0.000 1.031 80 V CA 0.377 62.643 62.300 -0.057 0.000 1.038 80 V CB 0.588 32.402 31.823 -0.015 0.000 0.981 80 V HN 0.806 nan 8.190 nan 0.000 0.478 81 L N 3.667 124.890 121.223 -0.000 0.000 2.071 81 L HA 0.169 4.509 4.340 -0.000 0.000 0.201 81 L C 1.052 177.930 176.870 0.015 0.000 1.076 81 L CA 1.036 55.880 54.840 0.008 0.000 0.755 81 L CB 0.037 42.108 42.059 0.019 0.000 0.915 81 L HN 0.857 nan 8.230 nan 0.000 0.445 82 E N -1.392 118.823 120.200 0.026 0.000 2.356 82 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 82 E C -0.011 176.610 176.600 0.034 0.000 0.904 82 E CA -0.329 56.086 56.400 0.025 0.000 0.757 82 E CB 2.134 31.847 29.700 0.022 0.000 1.232 82 E HN 0.159 nan 8.360 nan 0.000 0.442 83 G N 1.141 109.960 108.800 0.030 0.000 2.131 83 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 83 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 83 G C 0.910 175.837 174.900 0.045 0.000 0.990 83 G CA 0.318 45.438 45.100 0.033 0.000 0.671 83 G HN 0.973 nan 8.290 nan 0.000 0.521 84 A N 0.747 123.596 122.820 0.049 0.000 1.978 84 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 84 A C 2.226 179.844 177.584 0.057 0.000 1.170 84 A CA 2.278 54.354 52.037 0.065 0.000 0.636 84 A CB -0.275 18.758 19.000 0.055 0.000 0.810 84 A HN 1.049 nan 8.150 nan 0.000 0.448 85 E N 1.268 121.492 120.200 0.039 0.000 2.268 85 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 85 E C 1.152 177.767 176.600 0.026 0.000 0.995 85 E CA 1.473 57.892 56.400 0.030 0.000 0.836 85 E CB -0.449 29.264 29.700 0.022 0.000 0.763 85 E HN 0.746 nan 8.360 nan 0.000 0.491 86 K N 0.805 121.221 120.400 0.026 0.000 2.487 86 K HA 0.209 4.529 4.320 -0.000 0.000 0.192 86 K C 0.685 177.294 176.600 0.014 0.000 1.027 86 K CA 0.019 56.316 56.287 0.017 0.000 1.054 86 K CB 0.162 32.670 32.500 0.013 0.000 0.824 86 K HN 0.106 nan 8.250 nan 0.000 0.510 87 L N 3.114 124.357 121.223 0.032 0.000 2.292 87 L HA 0.164 4.504 4.340 -0.000 0.000 0.284 87 L C 0.290 177.161 176.870 0.002 0.000 1.065 87 L CA -0.410 54.449 54.840 0.031 0.000 0.806 87 L CB 0.888 43.007 42.059 0.100 0.000 1.175 87 L HN 0.221 nan 8.230 nan 0.000 0.431 88 E N 3.891 124.056 120.200 -0.059 0.000 2.343 88 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 88 E C -1.047 175.411 176.600 -0.237 0.000 0.895 88 E CA -0.915 55.419 56.400 -0.110 0.000 0.767 88 E CB 2.319 31.969 29.700 -0.084 0.000 1.248 88 E HN 0.388 nan 8.360 nan 0.000 0.440 89 I N 2.533 122.916 120.570 -0.311 0.000 2.474 89 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 89 I C 1.333 177.284 176.117 -0.276 0.000 1.048 89 I CA -0.367 60.675 61.300 -0.430 0.000 1.383 89 I CB 1.433 39.183 38.000 -0.417 0.000 1.412 89 I HN 0.475 nan 8.210 nan 0.000 0.531 90 V N 4.344 124.081 119.914 -0.294 0.000 2.323 90 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 90 V C 0.641 176.649 176.094 -0.144 0.000 1.041 90 V CA 1.518 63.697 62.300 -0.203 0.000 1.025 90 V CB -0.574 31.113 31.823 -0.227 0.000 0.656 90 V HN 0.857 nan 8.190 nan 0.000 0.451 91 N N -1.115 117.492 118.700 -0.154 0.000 2.549 91 N HA 0.430 5.170 4.740 -0.000 0.000 0.290 91 N C 0.130 175.575 175.510 -0.109 0.000 1.122 91 N CA 0.310 53.295 53.050 -0.107 0.000 0.885 91 N CB 1.839 40.278 38.487 -0.080 0.000 1.455 91 N HN 0.068 nan 8.380 nan 0.000 0.521 92 A N 2.596 125.362 122.820 -0.091 0.000 2.119 92 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 92 A C 1.651 179.210 177.584 -0.042 0.000 1.152 92 A CA 1.266 53.259 52.037 -0.073 0.000 0.708 92 A CB -0.230 18.735 19.000 -0.059 0.000 0.805 92 A HN 0.772 nan 8.150 nan 0.000 0.460 93 E N 0.387 120.564 120.200 -0.038 0.000 2.158 93 E HA 0.210 4.560 4.350 -0.000 0.000 0.191 93 E C 0.976 177.566 176.600 -0.017 0.000 0.982 93 E CA 0.562 56.949 56.400 -0.021 0.000 0.823 93 E CB -0.241 29.446 29.700 -0.021 0.000 0.766 93 E HN 0.482 nan 8.360 nan 0.000 0.468 94 A N 1.523 124.323 122.820 -0.034 0.000 2.540 94 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 94 A C -1.556 176.017 177.584 -0.019 0.000 1.061 94 A CA -0.867 51.148 52.037 -0.036 0.000 0.758 94 A CB -0.055 18.905 19.000 -0.067 0.000 0.991 94 A HN 0.199 nan 8.150 nan 0.000 0.502 95 P HA -0.098 nan 4.420 nan 0.000 0.216 95 P C 0.010 177.286 177.300 -0.040 0.000 1.150 95 P CA 1.182 64.319 63.100 0.062 0.000 0.843 95 P CB 0.000 31.799 31.700 0.164 0.000 0.787 96 I N -0.226 120.276 120.570 -0.113 0.000 2.330 96 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 96 I C 0.272 176.322 176.117 -0.112 0.000 1.001 96 I CA -0.565 60.632 61.300 -0.170 0.000 1.193 96 I CB 1.070 38.848 38.000 -0.370 0.000 1.345 96 I HN -0.201 nan 8.210 nan 0.000 0.461 97 Q N 6.573 126.341 119.800 -0.052 0.000 2.337 97 Q HA 0.303 4.643 4.340 -0.000 0.000 0.255 97 Q C -0.596 175.335 176.000 -0.115 0.000 0.997 97 Q CA -0.413 55.335 55.803 -0.092 0.000 0.925 97 Q CB 0.944 29.652 28.738 -0.050 0.000 1.212 97 Q HN 0.459 nan 8.270 nan 0.000 0.436 98 R N 3.012 123.368 120.500 -0.241 0.000 2.205 98 R HA 0.195 4.535 4.340 -0.000 0.000 0.342 98 R C -0.543 175.478 176.300 -0.466 0.000 1.058 98 R CA -0.379 55.538 56.100 -0.305 0.000 0.904 98 R CB 0.530 30.600 30.300 -0.383 0.000 1.089 98 R HN 0.561 nan 8.270 nan 0.000 0.471 99 H N 3.593 122.338 119.070 -0.543 0.000 2.800 99 H HA 0.122 4.678 4.556 -0.000 0.000 0.291 99 H C 0.195 175.278 175.328 -0.408 0.000 1.076 99 H CA -0.028 55.694 56.048 -0.543 0.000 1.452 99 H CB 1.261 30.512 29.762 -0.853 0.000 1.461 99 H HN 0.282 nan 8.280 nan 0.000 0.488 100 R N 3.029 123.389 120.500 -0.234 0.000 2.562 100 R HA 0.232 4.572 4.340 -0.000 0.000 0.298 100 R C -0.689 175.564 176.300 -0.079 0.000 0.961 100 R CA -0.657 55.351 56.100 -0.155 0.000 0.881 100 R CB 1.471 31.663 30.300 -0.180 0.000 1.159 100 R HN 0.635 nan 8.270 nan 0.000 0.450 101 C N 5.854 125.120 119.300 -0.057 0.000 2.648 101 C HA 0.109 4.569 4.460 -0.000 0.000 0.415 101 C C 2.050 177.024 174.990 -0.026 0.000 1.366 101 C CA -0.271 58.725 59.018 -0.037 0.000 1.756 101 C CB -0.389 27.326 27.740 -0.043 0.000 2.549 101 C HN 1.067 nan 8.230 nan 0.000 0.597 102 R N 3.009 123.497 120.500 -0.019 0.000 2.193 102 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 102 R C 0.801 177.098 176.300 -0.006 0.000 1.110 102 R CA 2.002 58.093 56.100 -0.014 0.000 0.988 102 R CB -0.161 30.131 30.300 -0.013 0.000 0.871 102 R HN 0.744 nan 8.270 nan 0.000 0.458 103 D N 0.403 120.800 120.400 -0.005 0.000 2.324 103 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 103 D C 1.676 177.977 176.300 0.003 0.000 0.984 103 D CA 1.160 55.160 54.000 -0.000 0.000 0.885 103 D CB 0.494 41.293 40.800 -0.001 0.000 0.996 103 D HN 0.507 nan 8.370 nan 0.000 0.505 104 C N -1.595 117.703 119.300 -0.004 0.000 3.403 104 C HA 0.662 5.122 4.460 -0.000 0.000 0.317 104 C C 1.792 176.787 174.990 0.009 0.000 1.346 104 C CA 0.410 59.428 59.018 0.001 0.000 1.743 104 C CB 0.400 28.131 27.740 -0.014 0.000 2.308 104 C HN 0.350 nan 8.230 nan 0.000 0.675 105 G N 1.301 110.102 108.800 0.002 0.000 2.179 105 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 105 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 105 G C -0.047 174.853 174.900 -0.000 0.000 0.977 105 G CA 0.294 45.419 45.100 0.041 0.000 0.641 105 G HN 0.848 nan 8.290 nan 0.000 0.533 106 V N 2.020 121.804 119.914 -0.216 0.000 2.572 106 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 106 V C 0.956 176.841 176.094 -0.347 0.000 1.039 106 V CA -0.372 61.501 62.300 -0.712 0.000 1.055 106 V CB 0.563 31.913 31.823 -0.789 0.000 0.969 106 V HN 0.410 nan 8.190 nan 0.000 0.482 107 H N 5.782 124.534 119.070 -0.531 0.000 2.878 107 H HA 0.121 4.677 4.556 -0.000 0.000 0.290 107 H C 0.461 175.732 175.328 -0.095 0.000 1.065 107 H CA -0.789 55.166 56.048 -0.155 0.000 1.477 107 H CB 0.961 30.783 29.762 0.100 0.000 1.484 107 H HN 0.512 nan 8.280 nan 0.000 0.504 108 M N 3.127 122.745 119.600 0.029 0.000 2.394 108 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 108 M C -0.135 176.302 176.300 0.228 0.000 1.098 108 M CA 1.037 56.384 55.300 0.079 0.000 1.149 108 M CB -0.253 32.404 32.600 0.097 0.000 1.369 108 M HN 0.621 nan 8.290 nan 0.000 0.450 109 Y N -3.192 117.156 120.300 0.080 0.000 2.662 109 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 109 Y C -0.561 175.413 175.900 0.123 0.000 1.185 109 Y CA -1.998 56.138 58.100 0.060 0.000 1.074 109 Y CB 0.392 38.842 38.460 -0.016 0.000 1.330 109 Y HN -0.073 nan 8.280 nan 0.000 0.458 110 G N 1.620 110.562 108.800 0.237 0.000 2.461 110 G HA2 0.636 4.596 3.960 -0.000 0.000 0.323 110 G HA3 0.636 4.596 3.960 -0.000 0.000 0.323 110 G C -1.825 173.253 174.900 0.298 0.000 1.229 110 G CA -1.275 43.930 45.100 0.175 0.000 0.941 110 G HN 0.877 nan 8.290 nan 0.000 0.477 111 R N 2.056 122.699 120.500 0.239 0.000 2.599 111 R HA 0.627 4.967 4.340 -0.000 0.000 0.295 111 R C -1.047 175.346 176.300 0.155 0.000 0.963 111 R CA -0.790 55.455 56.100 0.242 0.000 0.883 111 R CB 1.444 31.918 30.300 0.290 0.000 1.171 111 R HN 0.410 nan 8.270 nan 0.000 0.450 112 I N 3.666 124.321 120.570 0.142 0.000 2.339 112 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 112 I C 0.469 176.744 176.117 0.264 0.000 0.994 112 I CA -0.285 61.087 61.300 0.119 0.000 1.191 112 I CB 1.959 39.978 38.000 0.032 0.000 1.343 112 I HN 0.736 nan 8.210 nan 0.000 0.458 113 E N 3.313 123.650 120.200 0.230 0.000 2.216 113 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 113 E C 0.462 177.195 176.600 0.222 0.000 0.973 113 E CA 0.523 57.066 56.400 0.239 0.000 0.851 113 E CB 0.091 29.879 29.700 0.148 0.000 0.804 113 E HN 0.498 nan 8.360 nan 0.000 0.477 114 N N 0.750 119.553 118.700 0.172 0.000 2.401 114 N HA -0.006 4.734 4.740 -0.000 0.000 0.255 114 N C 0.712 176.161 175.510 -0.101 0.000 1.110 114 N CA 0.023 53.111 53.050 0.064 0.000 0.949 114 N CB 0.578 39.143 38.487 0.130 0.000 1.110 114 N HN -0.037 nan 8.380 nan 0.000 0.490 115 R N 2.645 122.884 120.500 -0.435 0.000 2.249 115 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 115 R C -0.212 175.865 176.300 -0.371 0.000 1.121 115 R CA 1.514 57.039 56.100 -0.958 0.000 0.997 115 R CB 0.152 30.081 30.300 -0.618 0.000 0.867 115 R HN 0.570 nan 8.270 nan 0.000 0.465 116 D N -0.809 119.547 120.400 -0.074 0.000 2.349 116 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 116 D C -0.144 176.309 176.300 0.255 0.000 1.063 116 D CA 0.110 54.179 54.000 0.115 0.000 0.847 116 D CB -0.071 40.772 40.800 0.072 0.000 0.933 116 D HN 0.271 nan 8.370 nan 0.000 0.513 117 H N 1.985 121.126 119.070 0.118 0.000 2.848 117 H HA 0.036 4.592 4.556 -0.000 0.000 0.341 117 H C -1.587 173.723 175.328 -0.031 0.000 1.060 117 H CA -1.152 54.969 56.048 0.122 0.000 1.444 117 H CB 1.758 31.630 29.762 0.183 0.000 1.446 117 H HN -0.208 nan 8.280 nan 0.000 0.583 118 P HA -0.141 nan 4.420 nan 0.000 0.217 118 P C 0.472 177.678 177.300 -0.157 0.000 1.148 118 P CA 1.458 64.204 63.100 -0.591 0.000 0.828 118 P CB -0.031 31.492 31.700 -0.295 0.000 0.783 119 F N -3.851 116.327 119.950 0.380 0.000 2.639 119 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 119 F C 0.880 176.787 175.800 0.178 0.000 1.109 119 F CA -0.925 57.220 58.000 0.242 0.000 1.335 119 F CB -0.521 38.691 39.000 0.353 0.000 1.014 119 F HN -0.174 nan 8.300 nan 0.000 0.537 120 Y N 1.039 121.471 120.300 0.221 0.000 2.610 120 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 120 Y C 1.167 177.130 175.900 0.105 0.000 1.201 120 Y CA 0.731 58.917 58.100 0.144 0.000 1.465 120 Y CB 0.654 39.202 38.460 0.146 0.000 1.283 120 Y HN 0.326 nan 8.280 nan 0.000 0.563 121 G N 4.281 112.706 108.800 -0.625 0.000 2.218 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 121 G C -0.698 174.092 174.900 -0.183 0.000 0.994 121 G CA -0.033 44.828 45.100 -0.400 0.000 0.637 121 G HN 0.673 nan 8.290 nan 0.000 0.505 122 L N 1.516 122.683 121.223 -0.092 0.000 2.381 122 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 122 L C -1.125 175.744 176.870 -0.001 0.000 0.988 122 L CA -1.057 53.760 54.840 -0.039 0.000 0.824 122 L CB 1.951 44.014 42.059 0.007 0.000 1.263 122 L HN -0.062 nan 8.230 nan 0.000 0.410 123 D N 2.154 122.537 120.400 -0.028 0.000 2.210 123 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 123 D C -0.686 175.609 176.300 -0.009 0.000 1.062 123 D CA 0.063 54.110 54.000 0.077 0.000 0.891 123 D CB 1.495 42.318 40.800 0.038 0.000 1.186 123 D HN 0.070 nan 8.370 nan 0.000 0.432 124 F N 0.910 120.883 119.950 0.038 0.000 2.394 124 F HA 0.365 4.892 4.527 0.000 0.000 0.340 124 F C 0.660 176.409 175.800 -0.086 0.000 1.105 124 F CA -0.677 57.308 58.000 -0.024 0.000 1.124 124 F CB 1.262 40.232 39.000 -0.049 0.000 1.145 124 F HN -0.013 nan 8.300 nan 0.000 0.505 125 V N -0.060 119.818 119.914 -0.060 0.000 2.971 125 V HA 0.491 4.611 4.120 -0.000 0.000 0.309 125 V C -1.070 174.829 176.094 -0.325 0.000 1.130 125 V CA -0.901 61.302 62.300 -0.160 0.000 0.964 125 V CB 2.022 33.783 31.823 -0.102 0.000 1.029 125 V HN 0.683 nan 8.190 nan 0.000 0.427 126 H N 3.097 122.153 119.070 -0.023 0.000 2.685 126 H HA 0.329 4.885 4.556 -0.000 0.000 0.286 126 H C 0.995 176.216 175.328 -0.179 0.000 1.102 126 H CA 0.414 56.445 56.048 -0.028 0.000 1.254 126 H CB 1.613 31.469 29.762 0.157 0.000 1.397 126 H HN 1.002 nan 8.280 nan 0.000 0.473 127 T N -0.960 113.443 114.554 -0.251 0.000 3.113 127 T HA -0.128 4.222 4.350 -0.000 0.000 0.256 127 T C 1.443 175.897 174.700 -0.410 0.000 1.131 127 T CA 0.330 62.044 62.100 -0.642 0.000 1.074 127 T CB 0.040 68.223 68.868 -1.141 0.000 0.944 127 T HN 0.668 nan 8.240 nan 0.000 0.516 128 E N 1.548 121.683 120.200 -0.108 0.000 2.331 128 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 128 E C 1.718 178.329 176.600 0.018 0.000 1.008 128 E CA 0.656 57.075 56.400 0.032 0.000 0.843 128 E CB -0.724 29.096 29.700 0.201 0.000 0.761 128 E HN 0.520 nan 8.360 nan 0.000 0.507 129 L N 1.178 122.365 121.223 -0.060 0.000 2.610 129 L HA 0.070 4.410 4.340 -0.000 0.000 0.232 129 L C 1.227 177.947 176.870 -0.251 0.000 1.149 129 L CA -0.059 54.703 54.840 -0.130 0.000 0.872 129 L CB 0.053 42.014 42.059 -0.164 0.000 0.992 129 L HN 0.018 nan 8.230 nan 0.000 0.447 130 S N -0.769 114.830 115.700 -0.168 0.000 2.509 130 S HA 0.174 4.644 4.470 -0.000 0.000 0.297 130 S C 0.663 175.324 174.600 0.103 0.000 1.118 130 S CA -0.812 57.364 58.200 -0.041 0.000 1.074 130 S CB 1.198 64.516 63.200 0.197 0.000 1.038 130 S HN 0.131 nan 8.310 nan 0.000 0.498 131 D N 1.806 122.303 120.400 0.162 0.000 2.347 131 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 131 D C 0.613 177.040 176.300 0.212 0.000 0.976 131 D CA 0.594 54.715 54.000 0.201 0.000 0.884 131 D CB 0.182 41.120 40.800 0.229 0.000 0.915 131 D HN 0.797 nan 8.370 nan 0.000 0.526 132 E N 1.230 121.606 120.200 0.292 0.000 2.222 132 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 132 E C -0.572 176.205 176.600 0.296 0.000 0.982 132 E CA -0.682 55.877 56.400 0.265 0.000 0.842 132 E CB 1.703 31.550 29.700 0.245 0.000 1.144 132 E HN -0.201 nan 8.360 nan 0.000 0.397 133 D N -0.203 120.285 120.400 0.147 0.000 2.385 133 D HA 0.444 5.084 4.640 -0.000 0.000 0.254 133 D C 0.755 176.938 176.300 -0.195 0.000 1.053 133 D CA 0.136 54.170 54.000 0.057 0.000 0.992 133 D CB 1.533 42.360 40.800 0.045 0.000 1.145 133 D HN 0.792 nan 8.370 nan 0.000 0.523 134 G N -0.143 108.443 108.800 -0.356 0.000 2.192 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.193 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.193 134 G C -0.314 173.795 174.900 -1.319 0.000 0.999 134 G CA -0.663 44.037 45.100 -0.668 0.000 0.659 134 G HN 0.376 nan 8.290 nan 0.000 0.503 135 W N 1.557 122.279 121.300 -0.962 0.000 2.148 135 W HA 0.563 5.223 4.660 -0.000 0.000 0.347 135 W C 1.294 177.587 176.519 -0.377 0.000 1.288 135 W CA 0.472 57.391 57.345 -0.710 0.000 1.252 135 W CB 0.488 29.744 29.460 -0.341 0.000 1.156 135 W HN 0.148 nan 8.180 nan 0.000 0.580 136 S N 1.741 117.465 115.700 0.039 0.000 2.626 136 S HA 0.259 4.729 4.470 -0.000 0.000 0.303 136 S C 0.240 174.855 174.600 0.026 0.000 1.256 136 S CA -0.357 57.856 58.200 0.021 0.000 1.069 136 S CB -0.250 62.977 63.200 0.046 0.000 0.807 136 S HN 0.503 nan 8.310 nan 0.000 0.500 137 A N 7.100 129.923 122.820 0.005 0.000 2.407 137 A HA 0.523 4.843 4.320 -0.000 0.000 0.248 137 A C -2.359 175.231 177.584 0.011 0.000 1.082 137 A CA -1.419 50.621 52.037 0.005 0.000 0.785 137 A CB -0.176 18.826 19.000 0.003 0.000 1.020 137 A HN 0.634 nan 8.150 nan 0.000 0.489 138 P HA 0.192 nan 4.420 nan 0.000 0.271 138 P C -0.270 177.036 177.300 0.011 0.000 1.226 138 P CA 0.290 63.366 63.100 -0.039 0.000 0.765 138 P CB 0.732 32.372 31.700 -0.100 0.000 0.835 139 E N 2.018 122.253 120.200 0.059 0.000 2.413 139 E HA 0.165 4.515 4.350 -0.000 0.000 0.203 139 E C 0.185 176.995 176.600 0.350 0.000 0.957 139 E CA 0.352 56.885 56.400 0.221 0.000 0.950 139 E CB 0.148 30.087 29.700 0.397 0.000 0.957 139 E HN 0.576 nan 8.360 nan 0.000 0.497 140 F N -1.779 118.254 119.950 0.138 0.000 2.926 140 F HA 0.697 5.224 4.527 -0.000 0.000 0.321 140 F C -1.849 174.035 175.800 0.139 0.000 1.168 140 F CA -1.696 56.389 58.000 0.142 0.000 0.890 140 F CB 0.837 40.004 39.000 0.279 0.000 1.357 140 F HN -0.282 nan 8.300 nan 0.000 0.468 141 A N 1.159 124.120 122.820 0.236 0.000 2.318 141 A HA 0.924 5.244 4.320 -0.000 0.000 0.317 141 A C -0.839 177.001 177.584 0.426 0.000 1.159 141 A CA -0.226 51.893 52.037 0.136 0.000 0.799 141 A CB 0.671 19.653 19.000 -0.031 0.000 1.194 141 A HN 1.682 nan 8.150 nan 0.000 0.479 142 A N 1.192 124.265 122.820 0.423 0.000 2.320 142 A HA 0.769 5.089 4.320 -0.000 0.000 0.334 142 A C -0.208 177.604 177.584 0.381 0.000 1.147 142 A CA -0.601 51.655 52.037 0.365 0.000 0.820 142 A CB -0.244 18.970 19.000 0.356 0.000 1.218 142 A HN 1.576 nan 8.150 nan 0.000 0.482 143 F N 0.443 120.570 119.950 0.294 0.000 3.067 143 F HA -0.227 4.300 4.527 0.000 0.000 0.279 143 F C 1.401 177.305 175.800 0.174 0.000 0.945 143 F CA 0.669 58.782 58.000 0.190 0.000 0.948 143 F CB -2.323 36.754 39.000 0.129 0.000 0.898 143 F HN 0.247 nan 8.300 nan 0.000 0.746 144 V N -0.251 119.857 119.914 0.323 0.000 2.324 144 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 144 V C 2.187 178.388 176.094 0.178 0.000 1.060 144 V CA 2.466 64.957 62.300 0.319 0.000 1.042 144 V CB -0.685 31.308 31.823 0.282 0.000 0.650 144 V HN 0.740 nan 8.190 nan 0.000 0.450 145 S N -0.546 115.246 115.700 0.154 0.000 2.447 145 S HA -0.122 4.347 4.470 -0.000 0.000 0.233 145 S C 1.797 176.435 174.600 0.063 0.000 1.006 145 S CA 1.329 59.588 58.200 0.098 0.000 0.957 145 S CB -0.398 62.860 63.200 0.096 0.000 0.773 145 S HN 0.510 nan 8.310 nan 0.000 0.507 146 S N 2.055 117.804 115.700 0.080 0.000 2.603 146 S HA 0.197 4.667 4.470 -0.000 0.000 0.229 146 S C 1.573 176.135 174.600 -0.062 0.000 0.972 146 S CA 0.702 58.913 58.200 0.020 0.000 0.935 146 S CB -0.674 62.547 63.200 0.036 0.000 0.769 146 S HN 0.836 nan 8.310 nan 0.000 0.536 147 I N -1.762 118.743 120.570 -0.108 0.000 3.111 147 I HA 0.082 4.252 4.170 -0.000 0.000 0.272 147 I C 1.577 177.632 176.117 -0.104 0.000 1.268 147 I CA 0.729 61.918 61.300 -0.184 0.000 1.467 147 I CB -0.392 37.411 38.000 -0.329 0.000 1.087 147 I HN 0.137 nan 8.210 nan 0.000 0.467 148 I N 2.077 122.615 120.570 -0.053 0.000 2.252 148 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 148 I C 2.475 178.568 176.117 -0.041 0.000 1.102 148 I CA 1.484 62.763 61.300 -0.034 0.000 1.385 148 I CB -0.359 37.634 38.000 -0.011 0.000 1.064 148 I HN 0.243 nan 8.210 nan 0.000 0.414 149 E N 0.154 120.328 120.200 -0.044 0.000 2.209 149 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 149 E C 2.162 178.725 176.600 -0.062 0.000 0.993 149 E CA 1.233 57.604 56.400 -0.048 0.000 0.819 149 E CB -0.143 29.527 29.700 -0.049 0.000 0.745 149 E HN 0.306 nan 8.360 nan 0.000 0.477 150 S N -1.100 114.551 115.700 -0.082 0.000 2.515 150 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 150 S C 1.288 175.843 174.600 -0.074 0.000 0.987 150 S CA 0.746 58.890 58.200 -0.093 0.000 0.936 150 S CB 0.290 63.411 63.200 -0.132 0.000 0.766 150 S HN 0.555 nan 8.310 nan 0.000 0.528 151 G N 0.311 109.075 108.800 -0.060 0.000 2.143 151 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.175 151 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.175 151 G C 0.011 174.887 174.900 -0.041 0.000 1.004 151 G CA -0.163 44.910 45.100 -0.045 0.000 0.671 151 G HN 0.345 nan 8.290 nan 0.000 0.512 152 V N 1.119 121.005 119.914 -0.047 0.000 2.572 152 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 152 V C 0.863 176.945 176.094 -0.020 0.000 1.039 152 V CA 0.204 62.483 62.300 -0.035 0.000 1.055 152 V CB 1.371 33.168 31.823 -0.043 0.000 0.969 152 V HN 0.446 nan 8.190 nan 0.000 0.482 153 D N 6.243 126.636 120.400 -0.011 0.000 2.417 153 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 153 D C -1.464 174.837 176.300 0.001 0.000 1.166 153 D CA -1.091 52.906 54.000 -0.005 0.000 0.881 153 D CB 1.437 42.235 40.800 -0.004 0.000 1.164 153 D HN 0.290 nan 8.370 nan 0.000 0.467 154 P HA -0.201 nan 4.420 nan 0.000 0.218 154 P C 0.828 178.135 177.300 0.012 0.000 1.146 154 P CA 1.161 64.266 63.100 0.009 0.000 0.820 154 P CB 0.042 31.747 31.700 0.007 0.000 0.778 155 S N -1.841 113.864 115.700 0.009 0.000 2.603 155 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 155 S C 1.621 176.228 174.600 0.013 0.000 0.967 155 S CA 0.108 58.314 58.200 0.010 0.000 0.920 155 S CB -0.557 62.647 63.200 0.007 0.000 0.773 155 S HN 0.136 nan 8.310 nan 0.000 0.529 156 R N -0.049 120.461 120.500 0.015 0.000 2.310 156 R HA 0.282 4.622 4.340 -0.000 0.000 0.202 156 R C 1.249 177.569 176.300 0.033 0.000 0.933 156 R CA 0.091 56.203 56.100 0.021 0.000 1.054 156 R CB -0.141 30.171 30.300 0.020 0.000 0.985 156 R HN 0.420 nan 8.270 nan 0.000 0.489 157 M N 0.167 119.786 119.600 0.033 0.000 2.160 157 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 157 M C 2.047 178.370 176.300 0.038 0.000 1.073 157 M CA 1.417 56.743 55.300 0.044 0.000 1.142 157 M CB -0.741 31.883 32.600 0.040 0.000 1.358 157 M HN 0.130 nan 8.290 nan 0.000 0.422 158 E N 0.408 120.623 120.200 0.025 0.000 2.130 158 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 158 E C 1.787 178.396 176.600 0.015 0.000 0.998 158 E CA 1.657 58.067 56.400 0.017 0.000 0.806 158 E CB 0.097 29.804 29.700 0.012 0.000 0.738 158 E HN 0.435 nan 8.360 nan 0.000 0.459 159 A N 0.202 123.033 122.820 0.018 0.000 2.072 159 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 159 A C 2.031 179.628 177.584 0.021 0.000 1.156 159 A CA 0.464 52.510 52.037 0.015 0.000 0.701 159 A CB -0.184 18.825 19.000 0.015 0.000 0.816 159 A HN 0.309 nan 8.150 nan 0.000 0.458 160 I N -0.896 119.699 120.570 0.041 0.000 2.333 160 I HA -0.160 4.010 4.170 -0.000 0.000 0.246 160 I C 2.600 178.735 176.117 0.029 0.000 1.106 160 I CA 0.800 62.139 61.300 0.063 0.000 1.411 160 I CB -0.193 37.891 38.000 0.140 0.000 1.082 160 I HN 0.242 nan 8.210 nan 0.000 0.420 161 R N 0.737 121.253 120.500 0.027 0.000 2.115 161 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 161 R C 2.349 178.631 176.300 -0.029 0.000 1.111 161 R CA 1.274 57.370 56.100 -0.007 0.000 0.976 161 R CB -0.351 29.949 30.300 -0.000 0.000 0.870 161 R HN 0.331 nan 8.270 nan 0.000 0.445 162 A N 1.401 124.211 122.820 -0.017 0.000 1.897 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 162 A C 2.144 179.712 177.584 -0.027 0.000 1.181 162 A CA 1.287 53.312 52.037 -0.020 0.000 0.620 162 A CB -0.297 18.697 19.000 -0.010 0.000 0.821 162 A HN 0.192 nan 8.150 nan 0.000 0.443 163 R N 0.067 120.552 120.500 -0.026 0.000 2.075 163 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 163 R C 1.816 178.079 176.300 -0.062 0.000 1.126 163 R CA 1.490 57.569 56.100 -0.035 0.000 0.963 163 R CB -0.726 29.559 30.300 -0.025 0.000 0.858 163 R HN 0.435 nan 8.270 nan 0.000 0.435 164 L N 0.196 121.366 121.223 -0.089 0.000 2.042 164 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 164 L C 2.782 179.598 176.870 -0.090 0.000 1.076 164 L CA 1.731 56.494 54.840 -0.128 0.000 0.749 164 L CB -0.401 41.555 42.059 -0.171 0.000 0.893 164 L HN 0.257 nan 8.230 nan 0.000 0.432 165 R N -0.308 120.150 120.500 -0.070 0.000 2.090 165 R HA -0.169 4.171 4.340 -0.000 0.000 0.228 165 R C 2.200 178.477 176.300 -0.038 0.000 1.110 165 R CA 1.122 57.189 56.100 -0.056 0.000 0.973 165 R CB -0.143 30.127 30.300 -0.050 0.000 0.869 165 R HN 0.363 nan 8.270 nan 0.000 0.440 166 E N 0.313 120.493 120.200 -0.035 0.000 2.160 166 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 166 E C 1.246 177.830 176.600 -0.026 0.000 0.991 166 E CA 0.843 57.228 56.400 -0.026 0.000 0.810 166 E CB 0.196 29.881 29.700 -0.024 0.000 0.742 166 E HN 0.072 nan 8.360 nan 0.000 0.466 167 L N -0.492 120.708 121.223 -0.037 0.000 2.492 167 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 167 L C 1.504 178.359 176.870 -0.025 0.000 1.132 167 L CA 1.457 56.276 54.840 -0.036 0.000 0.850 167 L CB -0.392 41.634 42.059 -0.055 0.000 0.966 167 L HN 0.330 nan 8.230 nan 0.000 0.454 168 G N 0.107 108.893 108.800 -0.024 0.000 2.182 168 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 168 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 168 G C 0.148 175.050 174.900 0.004 0.000 1.042 168 G CA 0.121 45.216 45.100 -0.008 0.000 0.775 168 G HN 0.277 nan 8.290 nan 0.000 0.501 169 L N 0.417 121.628 121.223 -0.020 0.000 2.295 169 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 169 L C 0.396 177.243 176.870 -0.039 0.000 1.018 169 L CA -1.008 53.831 54.840 -0.003 0.000 0.841 169 L CB 1.494 43.514 42.059 -0.064 0.000 1.218 169 L HN 0.161 nan 8.230 nan 0.000 0.424 170 E N 6.825 127.010 120.200 -0.024 0.000 2.324 170 E HA 0.140 4.490 4.350 -0.000 0.000 0.271 170 E C -2.269 174.075 176.600 -0.427 0.000 1.028 170 E CA -1.611 54.647 56.400 -0.237 0.000 0.890 170 E CB 0.706 30.238 29.700 -0.279 0.000 1.004 170 E HN 0.159 nan 8.360 nan 0.000 0.431 171 P HA 0.051 nan 4.420 nan 0.000 0.271 171 P C -1.284 175.722 177.300 -0.490 0.000 1.226 171 P CA 0.173 63.105 63.100 -0.280 0.000 0.765 171 P CB 0.199 31.818 31.700 -0.134 0.000 0.835 172 Y N 0.579 120.934 120.300 0.092 0.000 2.512 172 Y HA 0.239 4.788 4.550 -0.000 0.000 0.348 172 Y C 1.223 177.129 175.900 0.011 0.000 0.990 172 Y CA -0.622 57.489 58.100 0.019 0.000 1.033 172 Y CB 1.467 39.902 38.460 -0.042 0.000 1.259 172 Y HN 0.261 nan 8.280 nan 0.000 0.461 173 D N 0.816 121.309 120.400 0.155 0.000 2.339 173 D HA 0.304 4.944 4.640 -0.000 0.000 0.217 173 D C 0.538 176.842 176.300 0.006 0.000 1.050 173 D CA 0.535 54.600 54.000 0.110 0.000 0.856 173 D CB 0.584 41.453 40.800 0.115 0.000 0.922 173 D HN 0.557 nan 8.370 nan 0.000 0.518 174 A N -0.304 122.396 122.820 -0.201 0.000 3.886 174 A HA 0.622 4.942 4.320 -0.000 0.000 0.217 174 A C -0.241 176.895 177.584 -0.748 0.000 0.876 174 A CA -0.509 51.179 52.037 -0.580 0.000 0.726 174 A CB 0.260 19.133 19.000 -0.212 0.000 1.479 174 A HN 0.010 nan 8.150 nan 0.000 0.792 175 L N 0.639 121.541 121.223 -0.534 0.000 2.490 175 L HA 0.387 4.727 4.340 -0.000 0.000 0.245 175 L C 1.162 177.638 176.870 -0.657 0.000 1.185 175 L CA -0.273 54.343 54.840 -0.373 0.000 0.813 175 L CB 0.724 42.668 42.059 -0.191 0.000 1.233 175 L HN 0.849 nan 8.230 nan 0.000 0.489 176 S N -0.726 114.283 115.700 -1.152 0.000 2.573 176 S HA 0.096 4.566 4.470 -0.000 0.000 0.277 176 S C -1.945 172.107 174.600 -0.912 0.000 1.346 176 S CA -0.945 56.343 58.200 -1.521 0.000 1.034 176 S CB 0.694 62.895 63.200 -1.665 0.000 0.879 176 S HN 0.374 nan 8.310 nan 0.000 0.528 177 P HA -0.051 nan 4.420 nan 0.000 0.216 177 P C -1.561 175.556 177.300 -0.305 0.000 1.150 177 P CA 1.336 64.178 63.100 -0.430 0.000 0.843 177 P CB -1.101 30.413 31.700 -0.309 0.000 0.787 178 P HA -0.101 nan 4.420 nan 0.000 0.216 178 P C 1.604 178.767 177.300 -0.228 0.000 1.153 178 P CA 1.155 64.124 63.100 -0.217 0.000 0.848 178 P CB -0.460 31.129 31.700 -0.185 0.000 0.787 179 L N -1.820 119.222 121.223 -0.300 0.000 2.083 179 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 179 L C 2.444 179.236 176.870 -0.130 0.000 1.083 179 L CA 1.282 55.989 54.840 -0.221 0.000 0.752 179 L CB -0.673 41.269 42.059 -0.196 0.000 0.899 179 L HN 0.013 nan 8.230 nan 0.000 0.433 180 M N -0.980 118.514 119.600 -0.177 0.000 2.254 180 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 180 M C 1.619 177.870 176.300 -0.082 0.000 1.066 180 M CA 1.341 56.575 55.300 -0.110 0.000 1.123 180 M CB -0.842 31.661 32.600 -0.161 0.000 1.388 180 M HN 0.169 nan 8.290 nan 0.000 0.425 181 D N 0.871 121.207 120.400 -0.108 0.000 2.149 181 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 181 D C 2.039 178.302 176.300 -0.062 0.000 0.972 181 D CA 1.380 55.333 54.000 -0.078 0.000 0.835 181 D CB -0.114 40.634 40.800 -0.086 0.000 0.966 181 D HN 0.270 nan 8.370 nan 0.000 0.476 182 A N 0.600 123.368 122.820 -0.086 0.000 1.902 182 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 182 A C 2.314 179.865 177.584 -0.055 0.000 1.181 182 A CA 0.913 52.899 52.037 -0.086 0.000 0.623 182 A CB -0.693 18.215 19.000 -0.154 0.000 0.818 182 A HN 0.197 nan 8.150 nan 0.000 0.443 183 I N -0.330 120.213 120.570 -0.046 0.000 2.179 183 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 183 I C 2.972 179.119 176.117 0.051 0.000 1.088 183 I CA 1.121 62.430 61.300 0.015 0.000 1.357 183 I CB -0.379 37.669 38.000 0.080 0.000 1.051 183 I HN 0.348 nan 8.210 nan 0.000 0.409 184 A N 0.431 123.265 122.820 0.022 0.000 1.933 184 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 184 A C 2.371 179.967 177.584 0.020 0.000 1.175 184 A CA 2.313 54.362 52.037 0.019 0.000 0.628 184 A CB -1.064 17.936 19.000 -0.001 0.000 0.814 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 T N -1.260 113.302 114.554 0.014 0.000 2.708 185 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 185 T C 1.841 176.553 174.700 0.020 0.000 1.037 185 T CA 1.874 63.979 62.100 0.007 0.000 1.146 185 T CB -0.487 68.380 68.868 -0.002 0.000 0.865 185 T HN 0.783 nan 8.240 nan 0.000 0.435 186 H N 0.940 119.989 119.070 -0.036 0.000 2.290 186 H HA -0.016 4.540 4.556 -0.000 0.000 0.298 186 H C 2.077 177.394 175.328 -0.018 0.000 1.087 186 H CA 1.690 57.722 56.048 -0.026 0.000 1.291 186 H CB -0.462 29.280 29.762 -0.032 0.000 1.369 186 H HN 0.296 nan 8.280 nan 0.000 0.492 187 I N 0.204 120.845 120.570 0.118 0.000 2.208 187 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 187 I C 2.713 178.820 176.117 -0.017 0.000 1.097 187 I CA 1.216 62.547 61.300 0.052 0.000 1.363 187 I CB -0.430 37.603 38.000 0.056 0.000 1.051 187 I HN 0.454 nan 8.210 nan 0.000 0.413 188 A N 0.389 123.199 122.820 -0.018 0.000 1.929 188 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 188 A C 2.299 179.853 177.584 -0.051 0.000 1.176 188 A CA 1.414 53.434 52.037 -0.028 0.000 0.628 188 A CB -0.361 18.628 19.000 -0.018 0.000 0.816 188 A HN 0.292 nan 8.150 nan 0.000 0.444 189 K N -0.528 119.824 120.400 -0.080 0.000 2.026 189 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 189 K C 2.247 178.779 176.600 -0.113 0.000 1.048 189 K CA 1.546 57.773 56.287 -0.098 0.000 0.929 189 K CB -0.171 32.254 32.500 -0.125 0.000 0.713 189 K HN 0.338 nan 8.250 nan 0.000 0.439 190 R N 0.279 120.685 120.500 -0.157 0.000 2.152 190 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 190 R C 2.300 178.562 176.300 -0.063 0.000 1.117 190 R CA 1.690 57.718 56.100 -0.121 0.000 0.981 190 R CB -0.055 30.166 30.300 -0.132 0.000 0.870 190 R HN 0.244 nan 8.270 nan 0.000 0.451 191 S N -2.030 113.641 115.700 -0.049 0.000 2.517 191 S HA 0.171 4.641 4.470 -0.000 0.000 0.214 191 S C 1.343 175.928 174.600 -0.026 0.000 0.991 191 S CA 0.367 58.549 58.200 -0.029 0.000 0.906 191 S CB 1.147 64.336 63.200 -0.019 0.000 0.789 191 S HN 0.434 nan 8.310 nan 0.000 0.513 192 G N 0.512 109.292 108.800 -0.032 0.000 2.176 192 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 192 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 192 G C 0.939 175.826 174.900 -0.022 0.000 0.986 192 G CA 0.051 45.136 45.100 -0.026 0.000 0.643 192 G HN 1.156 nan 8.290 nan 0.000 0.522 193 A N -0.643 122.164 122.820 -0.022 0.000 2.016 193 A HA 0.633 4.953 4.320 -0.000 0.000 0.217 193 A C 1.117 178.690 177.584 -0.018 0.000 1.162 193 A CA 1.086 53.113 52.037 -0.017 0.000 0.662 193 A CB 0.093 19.084 19.000 -0.015 0.000 0.812 193 A HN 0.719 nan 8.150 nan 0.000 0.450 194 L N -0.078 121.131 121.223 -0.023 0.000 2.341 194 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 194 L C 0.428 177.282 176.870 -0.025 0.000 1.005 194 L CA -1.052 53.774 54.840 -0.023 0.000 0.818 194 L CB 1.741 43.785 42.059 -0.025 0.000 1.259 194 L HN 0.233 nan 8.230 nan 0.000 0.418 195 A N 2.868 125.675 122.820 -0.021 0.000 2.608 195 A HA 0.271 4.591 4.320 -0.000 0.000 0.246 195 A C 0.556 178.125 177.584 -0.025 0.000 0.998 195 A CA 0.719 52.744 52.037 -0.020 0.000 0.796 195 A CB -0.145 18.846 19.000 -0.016 0.000 0.895 195 A HN 0.826 nan 8.150 nan 0.000 0.508 196 A N 0.000 122.804 122.820 -0.027 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 196 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486