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 2vr8_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 T N 1.603 116.199 114.554 0.071 0.000 2.876 2 T HA 0.663 5.008 4.350 -0.009 0.000 0.289 2 T C -0.603 174.159 174.700 0.104 0.000 1.014 2 T CA -0.460 61.682 62.100 0.070 0.000 0.986 2 T CB 1.510 70.411 68.868 0.055 0.000 1.021 2 T HN 0.612 nan 8.240 nan 0.000 0.458 3 K N 0.951 121.409 120.400 0.098 0.000 2.375 3 K HA 0.862 5.177 4.320 -0.009 0.000 0.249 3 K C -0.949 175.708 176.600 0.094 0.000 0.942 3 K CA -0.873 55.493 56.287 0.132 0.000 0.806 3 K CB 2.462 35.042 32.500 0.133 0.000 1.227 3 K HN 0.689 nan 8.250 nan 0.000 0.430 4 A N 1.137 124.034 122.820 0.127 0.000 2.569 4 A HA 0.863 5.178 4.320 -0.009 0.000 0.290 4 A C -1.658 176.025 177.584 0.165 0.000 1.136 4 A CA -0.737 51.352 52.037 0.086 0.000 0.710 4 A CB 2.027 21.003 19.000 -0.039 0.000 1.303 4 A HN 0.409 nan 8.150 nan 0.000 0.413 5 V N -1.014 118.975 119.914 0.125 0.000 3.120 5 V HA 0.669 4.784 4.120 -0.009 0.000 0.303 5 V C -1.579 174.580 176.094 0.108 0.000 1.238 5 V CA -0.234 62.128 62.300 0.103 0.000 1.008 5 V CB 1.836 33.659 31.823 0.000 0.000 1.064 5 V HN 1.777 nan 8.190 nan 0.000 0.434 6 C N 5.124 124.486 119.300 0.103 0.000 2.551 6 C HA 0.759 5.214 4.460 -0.009 0.000 0.332 6 C C -0.901 174.107 174.990 0.029 0.000 1.139 6 C CA -0.338 58.731 59.018 0.085 0.000 1.328 6 C CB 0.855 28.701 27.740 0.177 0.000 1.903 6 C HN 0.820 nan 8.230 nan 0.000 0.459 7 V N 7.519 127.440 119.914 0.011 0.000 2.364 7 V HA 0.346 4.461 4.120 -0.009 0.000 0.272 7 V C 0.116 176.211 176.094 0.001 0.000 1.036 7 V CA -0.129 62.169 62.300 -0.003 0.000 0.880 7 V CB 1.091 32.909 31.823 -0.009 0.000 0.991 7 V HN 0.736 nan 8.190 nan 0.000 0.460 8 L N 6.533 127.758 121.223 0.003 0.000 2.276 8 L HA 0.556 4.891 4.340 -0.009 0.000 0.286 8 L C 0.203 177.064 176.870 -0.014 0.000 1.061 8 L CA -0.063 54.778 54.840 0.001 0.000 0.807 8 L CB 0.667 42.736 42.059 0.018 0.000 1.177 8 L HN 0.572 nan 8.230 nan 0.000 0.429 9 K N 1.658 122.045 120.400 -0.021 0.000 2.512 9 K HA 0.709 5.024 4.320 -0.009 0.000 0.263 9 K C -0.048 176.533 176.600 -0.032 0.000 0.966 9 K CA -0.668 55.604 56.287 -0.025 0.000 0.851 9 K CB 2.638 35.126 32.500 -0.021 0.000 1.395 9 K HN 0.653 nan 8.250 nan 0.000 0.440 10 G N 0.183 108.964 108.800 -0.032 0.000 3.190 10 G HA2 0.107 4.062 3.960 -0.009 0.000 0.191 10 G HA3 0.107 4.062 3.960 -0.009 0.000 0.191 10 G C -0.649 174.235 174.900 -0.026 0.000 1.523 10 G CA -0.046 45.033 45.100 -0.035 0.000 0.842 10 G HN 0.510 nan 8.290 nan 0.000 0.782 11 D N -0.271 120.114 120.400 -0.024 0.000 2.538 11 D HA 0.456 5.090 4.640 -0.009 0.000 0.231 11 D C 1.120 177.410 176.300 -0.016 0.000 1.229 11 D CA 0.944 54.934 54.000 -0.018 0.000 0.828 11 D CB 1.119 41.911 40.800 -0.015 0.000 1.035 11 D HN 0.730 nan 8.370 nan 0.000 0.495 12 G N 0.754 109.543 108.800 -0.019 0.000 3.638 12 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.196 12 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.196 12 G C -1.275 173.612 174.900 -0.021 0.000 1.315 12 G CA -0.328 44.762 45.100 -0.018 0.000 0.944 12 G HN 0.176 nan 8.290 nan 0.000 0.434 13 P HA 0.257 nan 4.420 nan 0.000 0.215 13 P C 0.579 177.856 177.300 -0.038 0.000 1.157 13 P CA 0.990 64.074 63.100 -0.027 0.000 0.859 13 P CB 0.165 31.851 31.700 -0.024 0.000 0.786 14 V N 1.379 121.266 119.914 -0.045 0.000 2.394 14 V HA 0.380 4.495 4.120 -0.009 0.000 0.282 14 V C 0.030 176.095 176.094 -0.048 0.000 1.031 14 V CA -0.310 61.955 62.300 -0.060 0.000 0.881 14 V CB 0.827 32.604 31.823 -0.077 0.000 0.982 14 V HN 0.172 nan 8.190 nan 0.000 0.451 15 Q N 3.707 123.478 119.800 -0.047 0.000 2.435 15 Q HA 0.834 5.169 4.340 -0.009 0.000 0.282 15 Q C -0.731 175.246 176.000 -0.038 0.000 1.020 15 Q CA -0.785 54.996 55.803 -0.036 0.000 0.820 15 Q CB 2.632 31.352 28.738 -0.029 0.000 1.436 15 Q HN 0.842 nan 8.270 nan 0.000 0.395 16 G N 1.009 109.791 108.800 -0.029 0.000 2.559 16 G HA2 0.614 4.569 3.960 -0.009 0.000 0.291 16 G HA3 0.614 4.569 3.960 -0.009 0.000 0.291 16 G C -1.730 173.151 174.900 -0.031 0.000 1.424 16 G CA -0.847 44.233 45.100 -0.033 0.000 0.786 16 G HN 0.581 nan 8.290 nan 0.000 0.485 17 I N 0.915 121.455 120.570 -0.050 0.000 2.499 17 I HA 0.414 4.579 4.170 -0.009 0.000 0.288 17 I C -0.939 175.101 176.117 -0.129 0.000 1.048 17 I CA -0.785 60.471 61.300 -0.072 0.000 1.062 17 I CB 2.028 39.982 38.000 -0.076 0.000 1.238 17 I HN 0.140 nan 8.210 nan 0.000 0.426 18 I N 5.610 126.093 120.570 -0.145 0.000 2.465 18 I HA 0.391 4.555 4.170 -0.009 0.000 0.291 18 I C -0.448 175.394 176.117 -0.459 0.000 1.014 18 I CA -0.615 60.506 61.300 -0.298 0.000 1.093 18 I CB 1.751 39.658 38.000 -0.156 0.000 1.267 18 I HN 0.543 nan 8.210 nan 0.000 0.431 19 N N 5.694 123.879 118.700 -0.859 0.000 2.417 19 N HA 0.613 5.348 4.740 -0.009 0.000 0.300 19 N C -1.264 173.608 175.510 -1.065 0.000 1.102 19 N CA -0.301 52.144 53.050 -1.008 0.000 0.886 19 N CB 2.296 39.697 38.487 -1.811 0.000 1.203 19 N HN 0.230 nan 8.380 nan 0.000 0.496 20 F N 0.117 119.858 119.950 -0.349 0.000 2.551 20 F HA 0.392 4.913 4.527 -0.011 0.000 0.316 20 F C 0.390 176.289 175.800 0.163 0.000 1.089 20 F CA -0.749 57.243 58.000 -0.013 0.000 0.915 20 F CB 2.128 41.129 39.000 0.003 0.000 1.186 20 F HN 0.341 nan 8.300 nan 0.000 0.456 21 E N 2.165 122.664 120.200 0.499 0.000 2.321 21 E HA 0.336 4.680 4.350 -0.009 0.000 0.278 21 E C -1.917 174.837 176.600 0.257 0.000 0.902 21 E CA -0.721 55.901 56.400 0.370 0.000 0.758 21 E CB 2.298 32.251 29.700 0.420 0.000 1.213 21 E HN 0.738 nan 8.360 nan 0.000 0.426 22 Q N 3.767 123.674 119.800 0.179 0.000 2.292 22 Q HA 0.208 4.543 4.340 -0.009 0.000 0.270 22 Q C -0.096 175.959 176.000 0.092 0.000 1.024 22 Q CA -0.467 55.413 55.803 0.128 0.000 0.768 22 Q CB 1.590 30.397 28.738 0.115 0.000 1.250 22 Q HN 0.506 nan 8.270 nan 0.000 0.447 23 K N 3.142 123.585 120.400 0.072 0.000 2.103 23 K HA -0.077 4.238 4.320 -0.009 0.000 0.204 23 K C -0.201 176.424 176.600 0.042 0.000 1.052 23 K CA 1.736 58.053 56.287 0.051 0.000 0.945 23 K CB 0.367 32.890 32.500 0.038 0.000 0.722 23 K HN 0.706 nan 8.250 nan 0.000 0.443 24 E N -1.742 118.483 120.200 0.041 0.000 2.430 24 E HA 0.229 4.574 4.350 -0.009 0.000 0.279 24 E C -1.251 175.368 176.600 0.031 0.000 1.003 24 E CA -0.951 55.468 56.400 0.031 0.000 0.801 24 E CB 1.015 30.729 29.700 0.023 0.000 1.313 24 E HN -0.069 nan 8.360 nan 0.000 0.459 25 S N 1.115 116.828 115.700 0.022 0.000 2.563 25 S HA -0.022 4.443 4.470 -0.009 0.000 0.294 25 S C 0.695 175.302 174.600 0.012 0.000 1.279 25 S CA 1.176 59.386 58.200 0.016 0.000 1.069 25 S CB -0.481 62.723 63.200 0.008 0.000 0.828 25 S HN 0.822 nan 8.310 nan 0.000 0.497 26 N N 1.422 120.127 118.700 0.008 0.000 2.815 26 N HA -0.143 4.592 4.740 -0.009 0.000 0.247 26 N C 0.061 175.582 175.510 0.018 0.000 1.030 26 N CA 1.552 54.602 53.050 -0.001 0.000 0.881 26 N CB -1.500 36.976 38.487 -0.019 0.000 1.134 26 N HN 0.813 nan 8.380 nan 0.000 0.582 27 G N -0.744 108.076 108.800 0.033 0.000 2.502 27 G HA2 0.586 4.541 3.960 -0.009 0.000 0.305 27 G HA3 0.586 4.541 3.960 -0.009 0.000 0.305 27 G C -2.588 172.349 174.900 0.061 0.000 1.190 27 G CA -0.893 44.232 45.100 0.041 0.000 0.933 27 G HN 0.151 nan 8.290 nan 0.000 0.503 28 P HA 0.172 nan 4.420 nan 0.000 0.269 28 P C -0.441 176.924 177.300 0.108 0.000 1.209 28 P CA -0.180 62.969 63.100 0.082 0.000 0.776 28 P CB 1.158 32.898 31.700 0.067 0.000 0.876 29 V N 4.123 124.122 119.914 0.142 0.000 2.398 29 V HA 0.232 4.347 4.120 -0.009 0.000 0.286 29 V C 0.537 176.759 176.094 0.213 0.000 1.026 29 V CA -0.667 61.751 62.300 0.197 0.000 0.868 29 V CB 1.259 33.228 31.823 0.244 0.000 0.982 29 V HN 0.396 nan 8.190 nan 0.000 0.443 30 K N 3.795 124.338 120.400 0.238 0.000 2.234 30 K HA 0.595 4.910 4.320 -0.009 0.000 0.282 30 K C -0.744 176.095 176.600 0.397 0.000 1.039 30 K CA -0.362 56.080 56.287 0.258 0.000 0.928 30 K CB 1.825 34.422 32.500 0.162 0.000 1.039 30 K HN 0.424 nan 8.250 nan 0.000 0.470 31 V N 3.825 123.925 119.914 0.310 0.000 2.483 31 V HA 0.585 4.700 4.120 -0.009 0.000 0.297 31 V C -0.940 175.290 176.094 0.226 0.000 1.027 31 V CA -0.922 61.425 62.300 0.077 0.000 0.855 31 V CB 0.975 32.787 31.823 -0.019 0.000 0.995 31 V HN 0.937 nan 8.190 nan 0.000 0.424 32 W N 3.433 124.622 121.300 -0.185 0.000 3.146 32 W HA 0.922 5.580 4.660 -0.004 0.000 0.319 32 W C -0.160 176.293 176.519 -0.110 0.000 1.258 32 W CA -0.048 57.229 57.345 -0.112 0.000 1.189 32 W CB 1.096 30.515 29.460 -0.070 0.000 1.412 32 W HN 1.062 nan 8.180 nan 0.000 0.567 33 G N 0.442 109.221 108.800 -0.034 0.000 2.373 33 G HA2 0.448 4.403 3.960 -0.009 0.000 0.250 33 G HA3 0.448 4.403 3.960 -0.009 0.000 0.250 33 G C -1.483 173.388 174.900 -0.047 0.000 1.304 33 G CA -0.190 44.838 45.100 -0.120 0.000 0.948 33 G HN 1.245 nan 8.290 nan 0.000 0.474 34 S N -0.988 114.671 115.700 -0.069 0.000 2.536 34 S HA 0.767 5.232 4.470 -0.009 0.000 0.271 34 S C -1.290 173.268 174.600 -0.070 0.000 1.134 34 S CA -0.634 57.531 58.200 -0.058 0.000 0.897 34 S CB 1.101 64.282 63.200 -0.031 0.000 1.094 34 S HN 0.807 nan 8.310 nan 0.000 0.473 35 I N 4.045 124.565 120.570 -0.083 0.000 2.545 35 I HA 0.509 4.674 4.170 -0.009 0.000 0.292 35 I C -0.376 175.691 176.117 -0.083 0.000 1.040 35 I CA -0.816 60.433 61.300 -0.085 0.000 1.068 35 I CB 2.229 40.160 38.000 -0.114 0.000 1.251 35 I HN 0.633 nan 8.210 nan 0.000 0.424 36 K N 2.936 123.293 120.400 -0.072 0.000 2.352 36 K HA 0.834 5.149 4.320 -0.009 0.000 0.240 36 K C 0.494 177.049 176.600 -0.075 0.000 1.017 36 K CA -0.422 55.826 56.287 -0.065 0.000 0.851 36 K CB 2.037 34.511 32.500 -0.044 0.000 1.261 36 K HN 0.769 nan 8.250 nan 0.000 0.451 37 G N 0.343 109.104 108.800 -0.066 0.000 2.141 37 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.242 37 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.242 37 G C -0.298 174.550 174.900 -0.088 0.000 0.982 37 G CA 0.189 45.251 45.100 -0.062 0.000 0.662 37 G HN 0.365 nan 8.290 nan 0.000 0.527 38 L N 1.291 122.437 121.223 -0.127 0.000 2.375 38 L HA 0.624 4.959 4.340 -0.009 0.000 0.268 38 L C 1.479 178.319 176.870 -0.051 0.000 1.058 38 L CA -0.430 54.284 54.840 -0.210 0.000 0.803 38 L CB 1.259 43.057 42.059 -0.434 0.000 1.212 38 L HN 0.332 nan 8.230 nan 0.000 0.451 39 T N -1.947 112.647 114.554 0.066 0.000 2.918 39 T HA 0.076 4.421 4.350 -0.009 0.000 0.302 39 T C 0.124 174.958 174.700 0.223 0.000 1.045 39 T CA -0.777 61.413 62.100 0.151 0.000 1.114 39 T CB 1.131 70.100 68.868 0.168 0.000 0.965 39 T HN 0.541 nan 8.240 nan 0.000 0.540 40 E N 1.152 121.419 120.200 0.112 0.000 2.442 40 E HA 0.366 4.711 4.350 -0.009 0.000 0.262 40 E C 0.827 177.476 176.600 0.082 0.000 1.004 40 E CA 1.516 57.967 56.400 0.086 0.000 0.928 40 E CB 0.014 29.738 29.700 0.040 0.000 0.937 40 E HN 1.182 nan 8.360 nan 0.000 0.446 41 G N 2.637 111.474 108.800 0.062 0.000 2.428 41 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.202 41 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.202 41 G C -0.822 174.055 174.900 -0.039 0.000 1.247 41 G CA -0.315 44.781 45.100 -0.008 0.000 1.020 41 G HN 0.537 nan 8.290 nan 0.000 0.529 42 L N 1.404 122.539 121.223 -0.147 0.000 2.350 42 L HA 0.583 4.918 4.340 -0.009 0.000 0.275 42 L C 0.196 176.832 176.870 -0.389 0.000 1.099 42 L CA -0.688 54.067 54.840 -0.142 0.000 0.808 42 L CB 1.128 43.137 42.059 -0.083 0.000 1.149 42 L HN 0.566 nan 8.230 nan 0.000 0.442 43 H N 1.479 120.550 119.070 0.002 0.000 2.759 43 H HA 0.250 4.802 4.556 -0.006 0.000 0.354 43 H C -0.056 175.299 175.328 0.045 0.000 1.074 43 H CA -0.641 55.424 56.048 0.028 0.000 1.226 43 H CB 2.071 31.841 29.762 0.013 0.000 1.648 43 H HN 0.754 nan 8.280 nan 0.000 0.529 44 G N 1.243 110.133 108.800 0.150 0.000 2.554 44 G HA2 0.231 4.186 3.960 -0.009 0.000 0.238 44 G HA3 0.231 4.186 3.960 -0.009 0.000 0.238 44 G C -1.067 173.884 174.900 0.085 0.000 1.259 44 G CA 0.134 45.256 45.100 0.036 0.000 0.843 44 G HN 0.375 nan 8.290 nan 0.000 0.582 45 F N 1.517 121.274 119.950 -0.322 0.000 2.915 45 F HA 0.433 4.953 4.527 -0.012 0.000 0.350 45 F C -0.539 175.201 175.800 -0.100 0.000 1.248 45 F CA -0.927 56.991 58.000 -0.136 0.000 1.084 45 F CB 0.977 39.975 39.000 -0.004 0.000 1.391 45 F HN 0.626 nan 8.300 nan 0.000 0.548 46 H N 3.029 122.103 119.070 0.006 0.000 2.821 46 H HA 0.690 5.241 4.556 -0.008 0.000 0.373 46 H C -1.201 174.075 175.328 -0.087 0.000 1.165 46 H CA -1.504 54.486 56.048 -0.097 0.000 1.154 46 H CB 2.440 32.086 29.762 -0.194 0.000 1.765 46 H HN 0.210 nan 8.280 nan 0.000 0.549 47 V N 3.156 123.096 119.914 0.043 0.000 2.385 47 V HA 0.093 4.208 4.120 -0.009 0.000 0.269 47 V C 0.203 176.326 176.094 0.049 0.000 1.043 47 V CA -0.402 61.924 62.300 0.044 0.000 0.906 47 V CB 0.179 32.013 31.823 0.017 0.000 0.995 47 V HN 0.718 nan 8.190 nan 0.000 0.467 48 H N 2.790 121.856 119.070 -0.008 0.000 2.496 48 H HA 0.221 4.774 4.556 -0.005 0.000 0.342 48 H C 0.886 176.135 175.328 -0.131 0.000 1.170 48 H CA -0.358 55.688 56.048 -0.004 0.000 1.274 48 H CB 2.254 32.044 29.762 0.047 0.000 1.538 48 H HN 0.749 nan 8.280 nan 0.000 0.542 49 E N 1.910 122.015 120.200 -0.159 0.000 2.077 49 E HA -0.106 4.239 4.350 -0.009 0.000 0.193 49 E C -0.460 175.817 176.600 -0.539 0.000 0.989 49 E CA 1.036 57.154 56.400 -0.469 0.000 0.800 49 E CB 0.280 29.489 29.700 -0.817 0.000 0.746 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.673 119.281 119.950 0.006 0.000 2.443 50 F HA 0.421 4.942 4.527 -0.011 0.000 0.335 50 F C 0.953 176.731 175.800 -0.037 0.000 1.104 50 F CA -0.890 57.094 58.000 -0.026 0.000 1.013 50 F CB 1.811 40.809 39.000 -0.003 0.000 1.136 50 F HN -0.137 nan 8.300 nan 0.000 0.470 51 G N 1.184 110.063 108.800 0.133 0.000 3.574 51 G HA2 0.080 4.035 3.960 -0.009 0.000 0.262 51 G HA3 0.080 4.035 3.960 -0.009 0.000 0.262 51 G C -0.694 174.236 174.900 0.051 0.000 1.231 51 G CA -0.102 45.027 45.100 0.048 0.000 1.608 51 G HN 0.488 nan 8.290 nan 0.000 0.628 52 D N 0.435 120.885 120.400 0.084 0.000 2.453 52 D HA 0.189 4.824 4.640 -0.009 0.000 0.238 52 D C 0.041 176.357 176.300 0.026 0.000 1.088 52 D CA -0.629 53.395 54.000 0.039 0.000 0.854 52 D CB 0.801 41.614 40.800 0.021 0.000 1.076 52 D HN -0.011 nan 8.370 nan 0.000 0.533 53 N N 1.709 120.411 118.700 0.004 0.000 2.328 53 N HA 0.002 4.737 4.740 -0.009 0.000 0.247 53 N C 1.389 176.892 175.510 -0.011 0.000 1.165 53 N CA 0.077 53.123 53.050 -0.006 0.000 0.873 53 N CB 0.779 39.258 38.487 -0.012 0.000 1.125 53 N HN 0.471 nan 8.380 nan 0.000 0.513 54 T N -2.731 111.816 114.554 -0.012 0.000 2.867 54 T HA 0.000 4.345 4.350 -0.009 0.000 0.268 54 T C 1.243 175.934 174.700 -0.014 0.000 1.057 54 T CA 0.813 62.904 62.100 -0.016 0.000 1.136 54 T CB 0.044 68.898 68.868 -0.023 0.000 0.874 54 T HN 0.107 nan 8.240 nan 0.000 0.466 55 A N 0.772 123.586 122.820 -0.011 0.000 2.965 55 A HA 0.736 5.051 4.320 -0.009 0.000 0.304 55 A C 1.267 178.845 177.584 -0.009 0.000 1.214 55 A CA -0.004 52.028 52.037 -0.008 0.000 0.977 55 A CB -1.015 17.983 19.000 -0.005 0.000 1.127 55 A HN 1.126 nan 8.150 nan 0.000 0.572 56 G N -0.736 108.056 108.800 -0.013 0.000 2.552 56 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.265 56 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.265 56 G C 1.005 175.890 174.900 -0.026 0.000 1.234 56 G CA 0.034 45.123 45.100 -0.020 0.000 0.944 56 G HN 0.844 nan 8.290 nan 0.000 0.568 57 c N 0.108 118.683 118.600 -0.042 0.000 2.456 57 c HA 0.163 4.728 4.570 -0.009 0.000 0.279 57 c C 3.077 177.132 174.090 -0.057 0.000 1.427 57 c CA 1.606 57.893 56.329 -0.071 0.000 1.778 57 c CB -1.534 40.907 42.510 -0.114 0.000 1.842 57 c HN 0.828 nan 8.230 nan 0.000 0.531 58 T N 1.644 116.185 114.554 -0.022 0.000 2.833 58 T HA -0.127 4.218 4.350 -0.009 0.000 0.269 58 T C 1.842 176.565 174.700 0.038 0.000 1.054 58 T CA 1.967 64.072 62.100 0.009 0.000 1.135 58 T CB -0.256 68.622 68.868 0.015 0.000 0.869 58 T HN 0.777 nan 8.240 nan 0.000 0.466 59 S N 0.925 116.644 115.700 0.033 0.000 2.650 59 S HA 0.349 4.814 4.470 -0.009 0.000 0.219 59 S C 1.978 176.660 174.600 0.137 0.000 0.960 59 S CA 0.313 58.549 58.200 0.061 0.000 0.925 59 S CB -0.148 63.065 63.200 0.021 0.000 0.775 59 S HN 0.447 nan 8.310 nan 0.000 0.525 60 A N 1.371 124.262 122.820 0.119 0.000 2.209 60 A HA 0.517 4.832 4.320 -0.009 0.000 0.212 60 A C 1.557 179.325 177.584 0.306 0.000 1.158 60 A CA 0.546 52.688 52.037 0.175 0.000 0.742 60 A CB -1.197 17.811 19.000 0.014 0.000 0.790 60 A HN 1.356 nan 8.150 nan 0.000 0.472 61 G N -0.732 108.274 108.800 0.343 0.000 2.642 61 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.231 61 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.231 61 G C -2.563 172.514 174.900 0.296 0.000 1.338 61 G CA -0.235 45.066 45.100 0.336 0.000 0.883 61 G HN 0.477 nan 8.290 nan 0.000 0.570 62 P HA 0.286 nan 4.420 nan 0.000 0.282 62 P C -0.086 177.139 177.300 -0.126 0.000 1.287 62 P CA -0.460 62.640 63.100 0.001 0.000 0.792 62 P CB 0.314 31.940 31.700 -0.124 0.000 1.163 63 H N -1.012 117.760 119.070 -0.498 0.000 2.897 63 H HA 0.005 4.555 4.556 -0.009 0.000 0.347 63 H C 0.096 175.206 175.328 -0.364 0.000 1.068 63 H CA -0.608 55.103 56.048 -0.562 0.000 1.426 63 H CB -0.059 29.407 29.762 -0.492 0.000 1.410 63 H HN 0.291 nan 8.280 nan 0.000 0.597 64 F N 3.508 123.305 119.950 -0.254 0.000 2.571 64 F HA -0.015 4.508 4.527 -0.007 0.000 0.384 64 F C 0.216 175.876 175.800 -0.234 0.000 1.058 64 F CA -0.381 57.473 58.000 -0.243 0.000 1.200 64 F CB -0.091 38.794 39.000 -0.192 0.000 1.077 64 F HN 0.521 nan 8.300 nan 0.000 0.558 65 N N 7.676 126.091 118.700 -0.475 0.000 2.679 65 N HA 0.260 4.995 4.740 -0.009 0.000 0.240 65 N C -2.247 173.057 175.510 -0.343 0.000 1.537 65 N CA -1.123 51.662 53.050 -0.442 0.000 0.793 65 N CB 0.485 38.684 38.487 -0.479 0.000 1.391 65 N HN 0.249 nan 8.380 nan 0.000 0.524 66 P HA -0.025 nan 4.420 nan 0.000 0.222 66 P C 0.690 177.924 177.300 -0.110 0.000 1.147 66 P CA 0.753 63.729 63.100 -0.207 0.000 0.790 66 P CB 0.587 32.173 31.700 -0.190 0.000 0.780 67 L N -0.943 120.210 121.223 -0.118 0.000 2.700 67 L HA 0.195 4.529 4.340 -0.009 0.000 0.234 67 L C 0.292 177.138 176.870 -0.040 0.000 1.156 67 L CA -0.144 54.663 54.840 -0.054 0.000 0.946 67 L CB -0.457 41.583 42.059 -0.032 0.000 1.216 67 L HN -0.173 nan 8.230 nan 0.000 0.493 68 S N 0.702 116.370 115.700 -0.053 0.000 3.706 68 S HA -0.170 4.295 4.470 -0.009 0.000 0.363 68 S C 0.571 175.178 174.600 0.012 0.000 0.999 68 S CA 0.625 58.810 58.200 -0.025 0.000 1.143 68 S CB -1.169 62.019 63.200 -0.019 0.000 0.902 68 S HN 0.494 nan 8.310 nan 0.000 0.476 69 R N 0.716 121.242 120.500 0.044 0.000 2.541 69 R HA 0.429 4.764 4.340 -0.009 0.000 0.263 69 R C 0.511 176.865 176.300 0.090 0.000 1.112 69 R CA -0.694 55.434 56.100 0.046 0.000 1.170 69 R CB 0.622 30.926 30.300 0.006 0.000 1.167 69 R HN 0.242 nan 8.270 nan 0.000 0.582 70 K N 0.784 121.164 120.400 -0.032 0.000 2.168 70 K HA 0.035 4.350 4.320 -0.009 0.000 0.258 70 K C -0.080 176.237 176.600 -0.471 0.000 1.010 70 K CA -0.282 55.941 56.287 -0.108 0.000 0.929 70 K CB 0.357 32.806 32.500 -0.085 0.000 0.998 70 K HN 0.436 nan 8.250 nan 0.000 0.479 71 H N -0.355 118.311 119.070 -0.673 0.000 2.848 71 H HA 0.259 4.810 4.556 -0.009 0.000 0.341 71 H C 0.061 175.178 175.328 -0.352 0.000 1.060 71 H CA 1.008 56.581 56.048 -0.792 0.000 1.444 71 H CB 0.585 30.125 29.762 -0.370 0.000 1.446 71 H HN 0.670 nan 8.280 nan 0.000 0.583 72 G N 1.917 110.216 108.800 -0.834 0.000 2.827 72 G HA2 0.494 4.449 3.960 -0.009 0.000 0.296 72 G HA3 0.494 4.449 3.960 -0.009 0.000 0.296 72 G C -0.421 174.213 174.900 -0.444 0.000 1.362 72 G CA -0.536 44.284 45.100 -0.466 0.000 0.809 72 G HN 0.880 nan 8.290 nan 0.000 0.522 73 G N -0.778 107.900 108.800 -0.204 0.000 2.504 73 G HA2 0.529 4.484 3.960 -0.009 0.000 0.288 73 G HA3 0.529 4.484 3.960 -0.009 0.000 0.288 73 G C -1.119 173.728 174.900 -0.088 0.000 1.182 73 G CA -0.950 44.083 45.100 -0.112 0.000 0.894 73 G HN 0.308 nan 8.290 nan 0.000 0.521 74 P HA -0.049 nan 4.420 nan 0.000 0.218 74 P C 1.180 178.475 177.300 -0.007 0.000 1.149 74 P CA 1.198 64.293 63.100 -0.007 0.000 0.817 74 P CB 0.291 32.015 31.700 0.039 0.000 0.785 75 K N -0.928 119.466 120.400 -0.009 0.000 2.426 75 K HA 0.045 4.360 4.320 -0.009 0.000 0.193 75 K C 0.224 176.813 176.600 -0.018 0.000 1.028 75 K CA 0.066 56.350 56.287 -0.005 0.000 1.047 75 K CB -0.115 32.385 32.500 -0.000 0.000 0.821 75 K HN 0.180 nan 8.250 nan 0.000 0.513 76 D N 1.476 121.853 120.400 -0.038 0.000 2.345 76 D HA 0.002 4.637 4.640 -0.009 0.000 0.247 76 D C 1.077 177.350 176.300 -0.045 0.000 1.108 76 D CA 0.069 54.041 54.000 -0.048 0.000 0.894 76 D CB 1.202 41.955 40.800 -0.077 0.000 1.203 76 D HN -0.068 nan 8.370 nan 0.000 0.430 77 E N 0.907 121.086 120.200 -0.035 0.000 2.106 77 E HA -0.153 4.192 4.350 -0.009 0.000 0.192 77 E C 0.310 176.886 176.600 -0.041 0.000 0.984 77 E CA 0.746 57.130 56.400 -0.027 0.000 0.806 77 E CB 0.134 29.823 29.700 -0.019 0.000 0.750 77 E HN 0.528 nan 8.360 nan 0.000 0.458 78 E N 1.270 121.436 120.200 -0.058 0.000 1.963 78 E HA 0.135 4.480 4.350 -0.009 0.000 0.274 78 E C -0.427 176.091 176.600 -0.137 0.000 1.061 78 E CA -0.262 56.091 56.400 -0.080 0.000 0.847 78 E CB 0.135 29.793 29.700 -0.070 0.000 1.083 78 E HN 0.042 nan 8.360 nan 0.000 0.402 79 R N 2.016 122.426 120.500 -0.149 0.000 2.734 79 R HA 0.396 4.731 4.340 -0.009 0.000 0.271 79 R C -0.885 175.312 176.300 -0.172 0.000 1.021 79 R CA -0.961 54.995 56.100 -0.241 0.000 0.893 79 R CB 0.756 30.938 30.300 -0.196 0.000 1.244 79 R HN 0.333 nan 8.270 nan 0.000 0.464 80 H N -0.240 118.744 119.070 -0.143 0.000 2.690 80 H HA 0.065 4.616 4.556 -0.009 0.000 0.365 80 H C 1.124 176.325 175.328 -0.212 0.000 1.142 80 H CA -0.591 55.360 56.048 -0.160 0.000 1.417 80 H CB 1.430 31.154 29.762 -0.062 0.000 1.446 80 H HN 0.271 nan 8.280 nan 0.000 0.599 81 V N 2.291 122.066 119.914 -0.231 0.000 2.392 81 V HA -0.220 3.895 4.120 -0.009 0.000 0.249 81 V C 2.260 178.304 176.094 -0.083 0.000 1.059 81 V CA 2.316 64.421 62.300 -0.325 0.000 1.051 81 V CB -0.691 30.678 31.823 -0.756 0.000 0.658 81 V HN 1.064 nan 8.190 nan 0.000 0.455 82 G N -0.639 108.155 108.800 -0.009 0.000 3.026 82 G HA2 -0.055 3.900 3.960 -0.009 0.000 0.208 82 G HA3 -0.055 3.900 3.960 -0.009 0.000 0.208 82 G C 0.120 175.038 174.900 0.030 0.000 1.169 82 G CA -0.102 45.025 45.100 0.046 0.000 0.788 82 G HN 0.457 nan 8.290 nan 0.000 0.533 83 D N 1.310 121.734 120.400 0.040 0.000 2.470 83 D HA 0.248 4.883 4.640 -0.009 0.000 0.226 83 D C 0.686 177.043 176.300 0.096 0.000 1.196 83 D CA 0.122 54.158 54.000 0.060 0.000 0.979 83 D CB 0.757 41.492 40.800 -0.110 0.000 1.059 83 D HN 0.157 nan 8.370 nan 0.000 0.515 84 L N 0.688 122.012 121.223 0.167 0.000 2.439 84 L HA 0.366 4.701 4.340 -0.009 0.000 0.259 84 L C 1.261 178.266 176.870 0.226 0.000 1.129 84 L CA -0.943 54.011 54.840 0.190 0.000 0.803 84 L CB 0.872 43.057 42.059 0.209 0.000 1.161 84 L HN 0.105 nan 8.230 nan 0.000 0.462 85 R N 1.402 122.027 120.500 0.208 0.000 2.638 85 R HA -0.027 4.308 4.340 -0.009 0.000 0.268 85 R C 0.003 176.416 176.300 0.188 0.000 1.006 85 R CA -0.276 55.921 56.100 0.162 0.000 1.088 85 R CB 0.233 30.606 30.300 0.122 0.000 0.950 85 R HN 0.531 nan 8.270 nan 0.000 0.419 86 N N 1.761 120.536 118.700 0.124 0.000 2.395 86 N HA -0.037 4.698 4.740 -0.009 0.000 0.246 86 N C -0.252 175.258 175.510 0.000 0.000 1.246 86 N CA 0.241 53.342 53.050 0.084 0.000 0.879 86 N CB 0.803 39.322 38.487 0.052 0.000 1.098 86 N HN 0.383 nan 8.380 nan 0.000 0.444 87 V N -0.612 119.252 119.914 -0.082 0.000 2.716 87 V HA 0.581 4.696 4.120 -0.009 0.000 0.304 87 V C 0.283 176.356 176.094 -0.036 0.000 1.053 87 V CA -0.518 61.680 62.300 -0.170 0.000 0.984 87 V CB 1.629 33.200 31.823 -0.420 0.000 1.021 87 V HN 0.516 nan 8.190 nan 0.000 0.467 88 T N 3.483 118.015 114.554 -0.036 0.000 2.791 88 T HA 0.745 5.090 4.350 -0.009 0.000 0.288 88 T C 0.012 174.721 174.700 0.016 0.000 0.999 88 T CA 0.110 62.216 62.100 0.011 0.000 0.952 88 T CB 1.149 70.014 68.868 -0.005 0.000 0.938 88 T HN 1.311 nan 8.240 nan 0.000 0.444 89 A N 3.489 126.353 122.820 0.073 0.000 2.309 89 A HA 0.631 4.946 4.320 -0.009 0.000 0.298 89 A C 0.395 177.998 177.584 0.032 0.000 1.165 89 A CA -0.859 51.203 52.037 0.041 0.000 0.821 89 A CB 0.285 19.322 19.000 0.062 0.000 1.102 89 A HN 0.864 nan 8.150 nan 0.000 0.500 90 D N 1.301 121.707 120.400 0.010 0.000 2.414 90 D HA 0.059 4.694 4.640 -0.009 0.000 0.259 90 D C 1.097 177.404 176.300 0.011 0.000 1.269 90 D CA -0.090 53.915 54.000 0.008 0.000 1.028 90 D CB 0.400 41.200 40.800 -0.000 0.000 1.093 90 D HN 0.542 nan 8.370 nan 0.000 0.545 91 K N -1.041 119.364 120.400 0.008 0.000 2.362 91 K HA -0.107 4.208 4.320 -0.009 0.000 0.200 91 K C 0.056 176.660 176.600 0.006 0.000 1.046 91 K CA 0.991 57.283 56.287 0.009 0.000 0.952 91 K CB -0.156 32.347 32.500 0.006 0.000 0.753 91 K HN 0.242 nan 8.250 nan 0.000 0.466 92 D N 0.649 121.050 120.400 0.001 0.000 2.328 92 D HA 0.069 4.704 4.640 -0.009 0.000 0.221 92 D C 0.837 177.132 176.300 -0.008 0.000 1.072 92 D CA 0.798 54.796 54.000 -0.003 0.000 0.850 92 D CB 0.768 41.565 40.800 -0.005 0.000 0.922 92 D HN 0.521 nan 8.370 nan 0.000 0.516 93 G N 0.535 109.332 108.800 -0.005 0.000 2.143 93 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.249 93 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.249 93 G C 0.244 175.121 174.900 -0.039 0.000 0.981 93 G CA 0.088 45.177 45.100 -0.018 0.000 0.665 93 G HN 0.273 nan 8.290 nan 0.000 0.528 94 V N 0.717 120.613 119.914 -0.030 0.000 2.394 94 V HA 0.772 4.887 4.120 -0.009 0.000 0.282 94 V C 0.594 176.663 176.094 -0.042 0.000 1.031 94 V CA -0.184 62.092 62.300 -0.040 0.000 0.881 94 V CB 1.615 33.422 31.823 -0.028 0.000 0.982 94 V HN 1.132 nan 8.190 nan 0.000 0.451 95 A N 3.286 126.066 122.820 -0.066 0.000 2.258 95 A HA 0.571 4.886 4.320 -0.009 0.000 0.316 95 A C -0.408 177.130 177.584 -0.077 0.000 1.279 95 A CA -0.463 51.528 52.037 -0.076 0.000 0.876 95 A CB 0.423 19.349 19.000 -0.122 0.000 1.170 95 A HN 0.853 nan 8.150 nan 0.000 0.520 96 D N 2.542 122.912 120.400 -0.050 0.000 2.339 96 D HA 0.398 5.033 4.640 -0.009 0.000 0.241 96 D C -0.442 175.834 176.300 -0.040 0.000 1.183 96 D CA 0.241 54.223 54.000 -0.030 0.000 0.859 96 D CB 0.913 41.708 40.800 -0.008 0.000 1.067 96 D HN 0.199 nan 8.370 nan 0.000 0.484 97 V N 3.339 123.225 119.914 -0.047 0.000 2.439 97 V HA 0.460 4.575 4.120 -0.009 0.000 0.282 97 V C -0.013 176.105 176.094 0.040 0.000 1.039 97 V CA -0.397 61.862 62.300 -0.068 0.000 0.913 97 V CB 1.553 33.282 31.823 -0.157 0.000 0.983 97 V HN 0.615 nan 8.190 nan 0.000 0.460 98 S N 5.979 121.701 115.700 0.038 0.000 2.721 98 S HA 0.648 5.113 4.470 -0.009 0.000 0.264 98 S C -0.692 173.950 174.600 0.070 0.000 1.161 98 S CA -0.309 57.938 58.200 0.077 0.000 1.113 98 S CB 0.683 63.907 63.200 0.041 0.000 1.079 98 S HN 0.538 nan 8.310 nan 0.000 0.479 99 I N 2.090 122.725 120.570 0.109 0.000 2.647 99 I HA 0.452 4.617 4.170 -0.009 0.000 0.295 99 I C -0.393 175.798 176.117 0.122 0.000 1.078 99 I CA -0.537 60.831 61.300 0.114 0.000 1.048 99 I CB 2.375 40.470 38.000 0.158 0.000 1.239 99 I HN 0.464 nan 8.210 nan 0.000 0.421 100 E N 5.535 125.795 120.200 0.101 0.000 2.199 100 E HA 0.281 4.625 4.350 -0.009 0.000 0.265 100 E C -1.752 174.911 176.600 0.105 0.000 0.882 100 E CA -0.532 55.928 56.400 0.101 0.000 0.759 100 E CB 1.752 31.492 29.700 0.067 0.000 1.148 100 E HN 0.554 nan 8.360 nan 0.000 0.412 101 D N 2.780 123.256 120.400 0.126 0.000 2.787 101 D HA 0.086 4.721 4.640 -0.009 0.000 0.246 101 D C 0.112 176.480 176.300 0.114 0.000 1.150 101 D CA -0.307 53.764 54.000 0.119 0.000 0.864 101 D CB 1.820 42.707 40.800 0.145 0.000 1.481 101 D HN 0.482 nan 8.370 nan 0.000 0.509 102 S N 1.781 117.537 115.700 0.092 0.000 2.556 102 S HA 0.067 4.532 4.470 -0.009 0.000 0.216 102 S C 1.243 175.906 174.600 0.105 0.000 0.970 102 S CA 0.027 58.279 58.200 0.086 0.000 0.912 102 S CB 0.465 63.702 63.200 0.062 0.000 0.790 102 S HN 0.295 nan 8.310 nan 0.000 0.504 103 V N 2.008 121.996 119.914 0.123 0.000 2.690 103 V HA 0.314 4.429 4.120 -0.009 0.000 0.240 103 V C 1.295 177.532 176.094 0.237 0.000 1.078 103 V CA 0.303 62.707 62.300 0.173 0.000 1.102 103 V CB -0.369 31.506 31.823 0.087 0.000 0.800 103 V HN 0.693 nan 8.190 nan 0.000 0.479 104 I N -0.551 120.114 120.570 0.158 0.000 3.045 104 I HA 0.384 4.549 4.170 -0.009 0.000 0.288 104 I C 0.168 176.397 176.117 0.185 0.000 1.238 104 I CA 0.733 62.135 61.300 0.171 0.000 1.396 104 I CB 0.484 38.573 38.000 0.148 0.000 1.355 104 I HN 0.173 nan 8.210 nan 0.000 0.601 105 S N 3.102 118.904 115.700 0.170 0.000 2.607 105 S HA 0.582 5.047 4.470 -0.009 0.000 0.273 105 S C -0.160 174.478 174.600 0.062 0.000 1.148 105 S CA -0.923 57.351 58.200 0.123 0.000 0.833 105 S CB 1.618 64.894 63.200 0.127 0.000 1.130 105 S HN 0.699 nan 8.310 nan 0.000 0.470 106 L N 2.409 123.658 121.223 0.044 0.000 2.818 106 L HA 0.392 4.726 4.340 -0.009 0.000 0.243 106 L C 0.144 177.020 176.870 0.011 0.000 1.185 106 L CA -0.136 54.705 54.840 0.002 0.000 0.988 106 L CB 0.053 42.122 42.059 0.016 0.000 1.292 106 L HN 0.670 nan 8.230 nan 0.000 0.519 107 S N -1.871 113.846 115.700 0.029 0.000 2.588 107 S HA 0.830 5.295 4.470 -0.009 0.000 0.269 107 S C -0.078 174.545 174.600 0.038 0.000 1.157 107 S CA -0.159 58.056 58.200 0.025 0.000 0.824 107 S CB 2.179 65.391 63.200 0.020 0.000 1.126 107 S HN 0.340 nan 8.310 nan 0.000 0.464 108 G N 1.447 110.266 108.800 0.032 0.000 2.593 108 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.237 108 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.237 108 G C -0.057 174.886 174.900 0.072 0.000 1.312 108 G CA 0.488 45.607 45.100 0.032 0.000 0.896 108 G HN 0.785 nan 8.290 nan 0.000 0.574 109 D N 0.231 120.669 120.400 0.063 0.000 2.218 109 D HA 0.023 4.658 4.640 -0.009 0.000 0.204 109 D C 1.311 177.819 176.300 0.347 0.000 0.976 109 D CA 1.503 55.591 54.000 0.146 0.000 0.853 109 D CB -0.114 40.735 40.800 0.082 0.000 0.939 109 D HN 0.587 nan 8.370 nan 0.000 0.481 113 I N 4.196 124.627 120.570 -0.231 0.000 2.618 113 I HA 0.343 4.508 4.170 -0.009 0.000 0.284 113 I C 1.601 177.618 176.117 -0.166 0.000 1.146 113 I CA 1.821 63.006 61.300 -0.193 0.000 1.425 113 I CB 0.712 38.635 38.000 -0.129 0.000 1.383 113 I HN 0.552 nan 8.210 nan 0.000 0.562 114 G N 4.978 113.692 108.800 -0.143 0.000 2.176 114 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.253 114 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.253 114 G C 0.392 175.221 174.900 -0.118 0.000 0.979 114 G CA -0.296 44.740 45.100 -0.107 0.000 0.641 114 G HN 0.599 nan 8.290 nan 0.000 0.530 115 R N -0.483 119.909 120.500 -0.180 0.000 2.810 115 R HA 0.693 5.028 4.340 -0.009 0.000 0.245 115 R C -0.526 175.705 176.300 -0.115 0.000 1.168 115 R CA -0.365 55.625 56.100 -0.184 0.000 1.096 115 R CB 0.726 30.817 30.300 -0.347 0.000 1.259 115 R HN 0.109 nan 8.270 nan 0.000 0.518 116 T N 1.679 116.195 114.554 -0.064 0.000 2.771 116 T HA 0.289 4.634 4.350 -0.009 0.000 0.281 116 T C -0.791 173.905 174.700 -0.008 0.000 0.982 116 T CA -0.578 61.506 62.100 -0.026 0.000 0.978 116 T CB 1.011 69.880 68.868 0.001 0.000 0.930 116 T HN 0.145 nan 8.240 nan 0.000 0.447 117 L N 5.266 126.475 121.223 -0.022 0.000 2.326 117 L HA 0.670 5.005 4.340 -0.009 0.000 0.278 117 L C -0.925 175.927 176.870 -0.031 0.000 1.092 117 L CA -0.075 54.745 54.840 -0.034 0.000 0.810 117 L CB 0.837 42.892 42.059 -0.006 0.000 1.153 117 L HN 0.420 nan 8.230 nan 0.000 0.439 118 V N 5.579 125.480 119.914 -0.023 0.000 2.638 118 V HA 0.508 4.623 4.120 -0.009 0.000 0.306 118 V C -0.665 175.438 176.094 0.015 0.000 1.052 118 V CA -0.778 61.483 62.300 -0.064 0.000 0.885 118 V CB 1.956 33.665 31.823 -0.189 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.424 119 V N 4.591 124.510 119.914 0.007 0.000 2.513 119 V HA 0.622 4.737 4.120 -0.009 0.000 0.299 119 V C -0.568 175.491 176.094 -0.058 0.000 1.035 119 V CA -0.185 62.183 62.300 0.113 0.000 0.889 119 V CB 1.596 33.502 31.823 0.137 0.000 0.988 119 V HN 0.918 nan 8.190 nan 0.000 0.440 120 H N 3.264 122.392 119.070 0.098 0.000 2.651 120 H HA 0.333 4.886 4.556 -0.004 0.000 0.353 120 H C 0.566 176.025 175.328 0.218 0.000 1.178 120 H CA -0.043 56.076 56.048 0.119 0.000 1.224 120 H CB 2.175 31.995 29.762 0.097 0.000 1.702 120 H HN 0.853 nan 8.280 nan 0.000 0.550 121 E N 1.091 121.478 120.200 0.312 0.000 2.077 121 E HA -0.098 4.247 4.350 -0.009 0.000 0.193 121 E C -0.378 176.362 176.600 0.234 0.000 0.989 121 E CA 1.215 57.773 56.400 0.264 0.000 0.800 121 E CB 0.371 30.174 29.700 0.173 0.000 0.746 121 E HN 0.407 nan 8.360 nan 0.000 0.452 122 K N -0.665 119.825 120.400 0.150 0.000 2.395 122 K HA 0.563 4.878 4.320 -0.009 0.000 0.245 122 K C -0.886 175.696 176.600 -0.029 0.000 1.017 122 K CA -0.632 55.653 56.287 -0.003 0.000 0.852 122 K CB 1.664 34.177 32.500 0.022 0.000 1.311 122 K HN 0.029 nan 8.250 nan 0.000 0.452 123 A N 1.171 123.942 122.820 -0.082 0.000 2.498 123 A HA -0.003 4.312 4.320 -0.009 0.000 0.239 123 A C -0.120 177.478 177.584 0.022 0.000 1.068 123 A CA 0.080 52.093 52.037 -0.040 0.000 0.766 123 A CB -0.004 18.969 19.000 -0.045 0.000 1.003 123 A HN 0.691 nan 8.150 nan 0.000 0.497 124 D N 1.164 121.605 120.400 0.068 0.000 2.383 124 D HA 0.077 4.712 4.640 -0.009 0.000 0.252 124 D C 0.261 176.636 176.300 0.124 0.000 1.166 124 D CA -0.019 54.067 54.000 0.143 0.000 0.879 124 D CB 0.932 41.896 40.800 0.273 0.000 1.164 124 D HN 0.549 nan 8.370 nan 0.000 0.462 125 D N 3.724 124.193 120.400 0.115 0.000 2.336 125 D HA -0.055 4.580 4.640 -0.009 0.000 0.229 125 D C 1.235 177.598 176.300 0.106 0.000 1.061 125 D CA -0.081 53.970 54.000 0.085 0.000 0.875 125 D CB -0.525 40.305 40.800 0.051 0.000 0.904 125 D HN 0.566 nan 8.370 nan 0.000 0.525 126 L N -1.708 119.618 121.223 0.173 0.000 4.496 126 L HA -0.223 4.112 4.340 -0.009 0.000 0.419 126 L C 1.342 178.253 176.870 0.068 0.000 1.139 126 L CA 0.153 55.050 54.840 0.094 0.000 0.975 126 L CB -2.247 39.833 42.059 0.035 0.000 2.099 126 L HN 0.394 nan 8.230 nan 0.000 0.818 127 G N -0.776 108.141 108.800 0.197 0.000 2.155 127 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.257 127 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.257 127 G C 0.506 175.435 174.900 0.048 0.000 0.983 127 G CA 0.678 45.857 45.100 0.132 0.000 0.676 127 G HN 0.302 nan 8.290 nan 0.000 0.528 128 K N 0.202 120.628 120.400 0.043 0.000 2.726 128 K HA 0.390 4.705 4.320 -0.009 0.000 0.209 128 K C 1.621 178.233 176.600 0.020 0.000 1.082 128 K CA 0.351 56.651 56.287 0.021 0.000 1.081 128 K CB 0.668 33.176 32.500 0.014 0.000 0.830 128 K HN 0.365 nan 8.250 nan 0.000 0.470 129 G N -0.412 108.402 108.800 0.023 0.000 3.126 129 G HA2 0.206 4.161 3.960 -0.009 0.000 0.224 129 G HA3 0.206 4.161 3.960 -0.009 0.000 0.224 129 G C 0.992 175.897 174.900 0.008 0.000 1.142 129 G CA 0.325 45.434 45.100 0.016 0.000 0.759 129 G HN 0.362 nan 8.290 nan 0.000 0.550 130 G N 0.468 109.272 108.800 0.007 0.000 2.205 130 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.261 130 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.261 130 G C 0.443 175.344 174.900 0.001 0.000 0.980 130 G CA 0.539 45.641 45.100 0.003 0.000 0.632 130 G HN 0.981 nan 8.290 nan 0.000 0.533 131 N N 0.016 118.716 118.700 -0.000 0.000 2.478 131 N HA 0.582 5.317 4.740 -0.009 0.000 0.275 131 N C 0.771 176.278 175.510 -0.006 0.000 1.221 131 N CA -0.276 52.772 53.050 -0.003 0.000 0.979 131 N CB 0.824 39.308 38.487 -0.004 0.000 1.202 131 N HN -0.016 nan 8.380 nan 0.000 0.564 132 E N -0.321 119.874 120.200 -0.008 0.000 2.150 132 E HA -0.169 4.176 4.350 -0.009 0.000 0.193 132 E C 1.224 177.813 176.600 -0.019 0.000 0.985 132 E CA 0.951 57.344 56.400 -0.011 0.000 0.814 132 E CB -0.153 29.542 29.700 -0.009 0.000 0.752 132 E HN 0.732 nan 8.360 nan 0.000 0.466 133 E N -0.176 120.010 120.200 -0.023 0.000 2.160 133 E HA -0.182 4.163 4.350 -0.009 0.000 0.195 133 E C 1.916 178.480 176.600 -0.060 0.000 0.991 133 E CA 1.349 57.725 56.400 -0.041 0.000 0.810 133 E CB -0.639 29.042 29.700 -0.033 0.000 0.742 133 E HN 0.162 nan 8.360 nan 0.000 0.466 134 S N -0.977 114.702 115.700 -0.035 0.000 2.374 134 S HA -0.184 4.281 4.470 -0.009 0.000 0.227 134 S C 1.798 176.393 174.600 -0.008 0.000 1.037 134 S CA 2.093 60.279 58.200 -0.023 0.000 1.024 134 S CB -0.694 62.512 63.200 0.010 0.000 0.861 134 S HN 0.587 nan 8.310 nan 0.000 0.456 135 T N -1.370 113.185 114.554 0.001 0.000 3.169 135 T HA 0.283 4.628 4.350 -0.009 0.000 0.250 135 T C 1.220 175.929 174.700 0.015 0.000 1.111 135 T CA -0.177 61.938 62.100 0.025 0.000 1.010 135 T CB 0.122 68.992 68.868 0.002 0.000 0.984 135 T HN 0.267 nan 8.240 nan 0.000 0.537 136 K N 1.508 121.878 120.400 -0.050 0.000 2.286 136 K HA 0.152 4.466 4.320 -0.009 0.000 0.203 136 K C 2.115 178.543 176.600 -0.287 0.000 1.078 136 K CA 1.383 57.622 56.287 -0.079 0.000 0.957 136 K CB -0.222 32.220 32.500 -0.097 0.000 1.018 136 K HN 0.547 nan 8.250 nan 0.000 0.484 137 T N -3.724 110.566 114.554 -0.440 0.000 2.986 137 T HA 0.272 4.617 4.350 -0.009 0.000 0.264 137 T C 1.285 175.565 174.700 -0.699 0.000 0.964 137 T CA 0.685 62.403 62.100 -0.636 0.000 0.895 137 T CB 0.743 69.429 68.868 -0.302 0.000 1.163 137 T HN 0.291 nan 8.240 nan 0.000 0.517 138 G N 2.596 111.009 108.800 -0.646 0.000 2.162 138 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.260 138 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.260 138 G C 0.386 175.244 174.900 -0.070 0.000 0.976 138 G CA 0.119 45.066 45.100 -0.256 0.000 0.655 138 G HN 0.670 nan 8.290 nan 0.000 0.533 139 N N -1.844 116.804 118.700 -0.087 0.000 2.735 139 N HA -0.243 4.492 4.740 -0.009 0.000 0.248 139 N C 1.226 176.732 175.510 -0.005 0.000 1.083 139 N CA 1.449 54.482 53.050 -0.029 0.000 0.703 139 N CB -1.333 37.148 38.487 -0.011 0.000 1.005 139 N HN 1.600 nan 8.380 nan 0.000 0.550 140 A N -0.286 122.517 122.820 -0.029 0.000 2.278 140 A HA 0.485 4.800 4.320 -0.009 0.000 0.212 140 A C 1.534 179.171 177.584 0.088 0.000 1.213 140 A CA 1.293 53.313 52.037 -0.028 0.000 0.840 140 A CB -0.140 18.745 19.000 -0.192 0.000 0.866 140 A HN 1.126 nan 8.150 nan 0.000 0.489 141 G N -0.073 108.795 108.800 0.114 0.000 2.598 141 G HA2 -0.115 3.840 3.960 -0.009 0.000 0.244 141 G HA3 -0.115 3.840 3.960 -0.009 0.000 0.244 141 G C 0.401 175.487 174.900 0.309 0.000 1.302 141 G CA 0.217 45.419 45.100 0.170 0.000 0.903 141 G HN 1.776 nan 8.290 nan 0.000 0.575 142 S N -0.330 115.501 115.700 0.218 0.000 2.589 142 S HA 0.517 4.981 4.470 -0.009 0.000 0.265 142 S C 0.519 175.186 174.600 0.112 0.000 1.342 142 S CA 0.368 58.666 58.200 0.163 0.000 1.005 142 S CB 0.907 64.158 63.200 0.085 0.000 0.909 142 S HN 0.801 nan 8.310 nan 0.000 0.555 143 R N 1.763 122.236 120.500 -0.044 0.000 2.205 143 R HA 0.313 4.648 4.340 -0.009 0.000 0.342 143 R C 0.483 176.694 176.300 -0.149 0.000 1.058 143 R CA -0.250 55.687 56.100 -0.272 0.000 0.904 143 R CB 0.224 30.377 30.300 -0.244 0.000 1.089 143 R HN 0.660 nan 8.270 nan 0.000 0.471 144 L N 1.394 122.535 121.223 -0.136 0.000 2.209 144 L HA 0.198 4.533 4.340 -0.009 0.000 0.207 144 L C 0.835 177.659 176.870 -0.077 0.000 1.094 144 L CA 0.526 55.322 54.840 -0.072 0.000 0.790 144 L CB 0.080 42.108 42.059 -0.052 0.000 0.932 144 L HN 0.594 nan 8.230 nan 0.000 0.447 145 A N -1.030 121.734 122.820 -0.094 0.000 2.612 145 A HA 0.626 4.941 4.320 -0.009 0.000 0.293 145 A C -1.200 176.340 177.584 -0.074 0.000 1.075 145 A CA -0.510 51.486 52.037 -0.069 0.000 0.680 145 A CB 1.283 20.254 19.000 -0.048 0.000 1.279 145 A HN 0.224 nan 8.150 nan 0.000 0.411 146 c N -0.982 117.585 118.600 -0.056 0.000 3.306 146 c HA 1.056 5.621 4.570 -0.009 0.000 0.335 146 c C 0.072 174.144 174.090 -0.029 0.000 1.382 146 c CA 0.008 56.306 56.329 -0.052 0.000 1.254 146 c CB 1.198 43.653 42.510 -0.092 0.000 1.555 146 c HN 2.561 nan 8.230 nan 0.000 0.463 147 G N -0.224 108.563 108.800 -0.020 0.000 2.576 147 G HA2 0.629 4.584 3.960 -0.009 0.000 0.290 147 G HA3 0.629 4.584 3.960 -0.009 0.000 0.290 147 G C -1.747 173.144 174.900 -0.016 0.000 1.442 147 G CA -0.440 44.653 45.100 -0.013 0.000 0.792 147 G HN 1.366 nan 8.290 nan 0.000 0.491 148 V N 1.029 120.932 119.914 -0.019 0.000 2.498 148 V HA 0.326 4.441 4.120 -0.009 0.000 0.279 148 V C 0.521 176.591 176.094 -0.041 0.000 1.048 148 V CA -0.382 61.898 62.300 -0.033 0.000 0.967 148 V CB 1.239 33.045 31.823 -0.029 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.473 149 I N 4.384 124.905 120.570 -0.082 0.000 2.452 149 I HA 0.431 4.596 4.170 -0.009 0.000 0.287 149 I C 0.974 177.027 176.117 -0.108 0.000 1.079 149 I CA 0.595 61.822 61.300 -0.121 0.000 1.387 149 I CB 0.622 38.450 38.000 -0.287 0.000 1.404 149 I HN 0.746 nan 8.210 nan 0.000 0.522 150 G N 6.351 115.112 108.800 -0.064 0.000 2.473 150 G HA2 0.582 4.537 3.960 -0.009 0.000 0.321 150 G HA3 0.582 4.537 3.960 -0.009 0.000 0.321 150 G C -0.797 174.081 174.900 -0.036 0.000 1.200 150 G CA -0.745 44.326 45.100 -0.047 0.000 0.963 150 G HN 0.576 nan 8.290 nan 0.000 0.483 151 I N 1.030 121.582 120.570 -0.029 0.000 2.588 151 I HA 0.494 4.659 4.170 -0.009 0.000 0.283 151 I C 0.587 176.706 176.117 0.004 0.000 1.119 151 I CA -0.232 61.061 61.300 -0.013 0.000 1.419 151 I CB 0.918 38.911 38.000 -0.012 0.000 1.394 151 I HN 0.553 nan 8.210 nan 0.000 0.562 152 A N 6.839 129.671 122.820 0.020 0.000 2.346 152 A HA 0.445 4.760 4.320 -0.009 0.000 0.313 152 A C -0.522 177.083 177.584 0.036 0.000 1.140 152 A CA -0.605 51.449 52.037 0.028 0.000 0.826 152 A CB 1.368 20.389 19.000 0.036 0.000 1.332 152 A HN 0.772 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.821 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481