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 2gid_1_K DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTXT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RXETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RXEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.627 174.600 0.045 0.000 1.055 28 S CA 0.000 58.224 58.200 0.040 0.000 1.107 28 S CB 0.000 63.227 63.200 0.045 0.000 0.593 29 L N 1.819 123.072 121.223 0.050 0.000 2.453 29 L HA 0.502 4.842 4.340 -0.000 0.000 0.261 29 L C -2.192 174.736 176.870 0.096 0.000 1.179 29 L CA -1.967 52.910 54.840 0.063 0.000 0.813 29 L CB 0.210 42.307 42.059 0.064 0.000 1.110 29 L HN 0.463 nan 8.230 nan 0.000 0.466 30 P HA 0.311 nan 4.420 nan 0.000 0.278 30 P C -1.464 176.068 177.300 0.386 0.000 1.238 30 P CA -0.487 62.730 63.100 0.195 0.000 0.794 30 P CB 0.887 32.640 31.700 0.088 0.000 0.955 31 K N 0.998 121.675 120.400 0.462 0.000 2.703 31 K HA 0.506 4.826 4.320 -0.000 0.000 0.285 31 K C -1.633 175.070 176.600 0.171 0.000 1.014 31 K CA -0.850 55.610 56.287 0.288 0.000 0.858 31 K CB 0.726 33.263 32.500 0.061 0.000 1.467 31 K HN 0.362 nan 8.250 nan 0.000 0.383 32 F N -0.829 118.929 119.950 -0.321 0.000 2.551 32 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 32 F C -0.885 174.784 175.800 -0.218 0.000 1.089 32 F CA -0.793 57.098 58.000 -0.181 0.000 0.915 32 F CB 2.088 40.991 39.000 -0.162 0.000 1.186 32 F HN 0.551 nan 8.300 nan 0.000 0.456 33 E N 3.253 123.308 120.200 -0.242 0.000 2.244 33 E HA 0.609 4.958 4.350 -0.000 0.000 0.266 33 E C -1.175 175.111 176.600 -0.523 0.000 0.914 33 E CA -1.014 55.075 56.400 -0.518 0.000 0.794 33 E CB 3.060 32.455 29.700 -0.509 0.000 1.210 33 E HN 0.647 nan 8.360 nan 0.000 0.414 34 I N 2.868 122.996 120.570 -0.736 0.000 2.390 34 I HA 0.189 4.359 4.170 -0.000 0.000 0.283 34 I C -0.582 175.213 176.117 -0.538 0.000 1.016 34 I CA -0.702 60.135 61.300 -0.771 0.000 1.151 34 I CB 0.671 38.091 38.000 -0.966 0.000 1.293 34 I HN 0.333 nan 8.210 nan 0.000 0.458 35 H N 4.847 123.874 119.070 -0.071 0.000 2.872 35 H HA 0.124 4.680 4.556 -0.000 0.000 0.273 35 H C -0.486 174.893 175.328 0.085 0.000 1.205 35 H CA -0.415 55.632 56.048 -0.003 0.000 1.342 35 H CB 0.678 30.535 29.762 0.157 0.000 1.469 35 H HN 0.473 nan 8.280 nan 0.000 0.487 36 D N 4.180 124.655 120.400 0.125 0.000 2.741 36 D HA 0.038 4.678 4.640 -0.000 0.000 0.233 36 D C -0.275 176.176 176.300 0.252 0.000 1.160 36 D CA -0.402 53.683 54.000 0.141 0.000 1.003 36 D CB -0.256 40.565 40.800 0.034 0.000 1.064 36 D HN 0.157 nan 8.370 nan 0.000 0.503 37 V N 4.026 124.112 119.914 0.286 0.000 2.341 37 V HA 0.212 4.332 4.120 -0.000 0.000 0.248 37 V C 1.173 177.341 176.094 0.123 0.000 1.107 37 V CA -0.180 62.250 62.300 0.217 0.000 1.069 37 V CB -0.323 31.597 31.823 0.163 0.000 1.177 37 V HN 0.191 nan 8.190 nan 0.000 0.492 38 R N 2.218 122.781 120.500 0.104 0.000 2.606 38 R HA 0.363 4.703 4.340 -0.000 0.000 0.249 38 R C 0.743 177.069 176.300 0.043 0.000 1.127 38 R CA -0.884 55.257 56.100 0.069 0.000 1.133 38 R CB 0.699 31.038 30.300 0.064 0.000 1.243 38 R HN 0.564 nan 8.270 nan 0.000 0.558 39 D N 0.682 121.102 120.400 0.034 0.000 2.137 39 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 39 D C 0.351 176.661 176.300 0.017 0.000 0.993 39 D CA 1.482 55.495 54.000 0.022 0.000 0.846 39 D CB -0.472 40.340 40.800 0.021 0.000 0.990 39 D HN 0.424 nan 8.370 nan 0.000 0.448 40 D N 0.956 121.369 120.400 0.021 0.000 2.317 40 D HA 0.098 4.738 4.640 -0.000 0.000 0.252 40 D C -2.001 174.314 176.300 0.024 0.000 1.174 40 D CA -2.099 51.912 54.000 0.019 0.000 0.866 40 D CB 1.550 42.363 40.800 0.021 0.000 1.127 40 D HN -0.192 nan 8.370 nan 0.000 0.467 41 P HA -0.005 nan 4.420 nan 0.000 0.249 41 P C 0.216 177.536 177.300 0.033 0.000 1.227 41 P CA 0.449 63.556 63.100 0.011 0.000 0.753 41 P CB 0.196 31.889 31.700 -0.013 0.000 0.966 42 A N 1.546 124.390 122.820 0.039 0.000 1.935 42 A HA -0.147 4.173 4.320 -0.000 0.000 0.211 42 A C 1.968 179.594 177.584 0.071 0.000 1.388 42 A CA 1.102 53.168 52.037 0.048 0.000 0.600 42 A CB -0.925 18.098 19.000 0.039 0.000 1.011 42 A HN 0.289 nan 8.150 nan 0.000 0.481 43 E N 0.332 120.573 120.200 0.069 0.000 2.511 43 E HA 0.203 4.553 4.350 -0.000 0.000 0.196 43 E C 0.862 177.522 176.600 0.098 0.000 1.066 43 E CA 0.149 56.599 56.400 0.083 0.000 0.871 43 E CB -0.550 29.189 29.700 0.065 0.000 0.863 43 E HN 0.435 nan 8.360 nan 0.000 0.520 44 G N 1.694 110.560 108.800 0.109 0.000 2.340 44 G HA2 0.242 4.202 3.960 -0.000 0.000 0.245 44 G HA3 0.242 4.202 3.960 -0.000 0.000 0.245 44 G C -0.007 175.031 174.900 0.230 0.000 1.294 44 G CA 0.370 45.556 45.100 0.142 0.000 0.896 44 G HN 0.256 nan 8.290 nan 0.000 0.522 48 R N 2.147 122.377 120.500 -0.449 0.000 2.512 48 R HA 0.617 4.957 4.340 -0.000 0.000 0.291 48 R C -1.911 174.119 176.300 -0.451 0.000 1.097 48 R CA -0.440 55.340 56.100 -0.534 0.000 0.940 48 R CB 1.316 31.314 30.300 -0.502 0.000 1.198 48 R HN 0.531 nan 8.270 nan 0.000 0.429 49 V N 3.167 122.661 119.914 -0.699 0.000 2.472 49 V HA 0.878 4.998 4.120 -0.000 0.000 0.290 49 V C 0.070 175.917 176.094 -0.412 0.000 1.037 49 V CA -0.365 61.645 62.300 -0.484 0.000 0.908 49 V CB 1.328 32.841 31.823 -0.516 0.000 0.985 49 V HN 0.942 nan 8.190 nan 0.000 0.454 50 A N 3.644 126.452 122.820 -0.020 0.000 2.599 50 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 50 A C -1.545 176.235 177.584 0.325 0.000 1.101 50 A CA -0.552 51.651 52.037 0.276 0.000 0.674 50 A CB 2.066 21.133 19.000 0.112 0.000 1.277 50 A HN 1.117 nan 8.150 nan 0.000 0.419 51 V N 0.630 120.725 119.914 0.301 0.000 2.709 51 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 51 V C -1.953 174.168 176.094 0.045 0.000 1.062 51 V CA -0.389 61.981 62.300 0.117 0.000 0.901 51 V CB 1.906 33.730 31.823 0.000 0.000 1.003 51 V HN 0.987 nan 8.190 nan 0.000 0.425 52 D N 4.569 124.979 120.400 0.016 0.000 2.505 52 D HA 0.662 5.302 4.640 -0.000 0.000 0.250 52 D C 0.492 176.772 176.300 -0.033 0.000 1.164 52 D CA 1.199 55.198 54.000 -0.002 0.000 0.870 52 D CB 1.465 42.270 40.800 0.008 0.000 1.160 52 D HN 1.213 nan 8.370 nan 0.000 0.549 53 G N 4.703 113.472 108.800 -0.051 0.000 2.574 53 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 53 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 53 G C 0.635 175.452 174.900 -0.137 0.000 1.212 53 G CA 0.414 45.466 45.100 -0.079 0.000 0.979 53 G HN 0.587 nan 8.290 nan 0.000 0.557 54 K N 0.536 120.819 120.400 -0.197 0.000 2.611 54 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 54 K C -0.032 176.421 176.600 -0.245 0.000 1.026 54 K CA 0.799 56.837 56.287 -0.416 0.000 1.063 54 K CB -0.435 31.685 32.500 -0.632 0.000 0.839 54 K HN 0.481 nan 8.250 nan 0.000 0.505 55 L N -2.430 118.735 121.223 -0.096 0.000 2.506 55 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 55 L C -0.821 176.065 176.870 0.027 0.000 0.964 55 L CA -1.043 53.793 54.840 -0.008 0.000 0.836 55 L CB 0.606 42.678 42.059 0.022 0.000 1.384 55 L HN -0.221 nan 8.230 nan 0.000 0.410 56 L N 2.628 123.889 121.223 0.064 0.000 2.305 56 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 56 L C -0.617 176.302 176.870 0.080 0.000 1.085 56 L CA -0.390 54.507 54.840 0.095 0.000 0.813 56 L CB 1.246 43.373 42.059 0.114 0.000 1.157 56 L HN 0.545 nan 8.230 nan 0.000 0.436 57 L N 5.892 127.160 121.223 0.074 0.000 2.335 57 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 57 L C -0.237 176.647 176.870 0.024 0.000 1.037 57 L CA -0.223 54.640 54.840 0.039 0.000 0.895 57 L CB 0.738 42.812 42.059 0.024 0.000 1.266 57 L HN 0.485 nan 8.230 nan 0.000 0.439 58 I N 0.872 121.470 120.570 0.047 0.000 2.396 58 I HA 0.483 4.652 4.170 -0.000 0.000 0.292 58 I C 0.347 176.476 176.117 0.021 0.000 0.999 58 I CA 0.003 61.334 61.300 0.052 0.000 1.310 58 I CB 1.548 39.658 38.000 0.183 0.000 1.404 58 I HN 0.437 nan 8.210 nan 0.000 0.496 59 S N 3.932 119.609 115.700 -0.038 0.000 2.651 59 S HA 0.522 4.992 4.470 -0.000 0.000 0.279 59 S C -1.161 173.393 174.600 -0.077 0.000 1.148 59 S CA -0.695 57.467 58.200 -0.064 0.000 0.837 59 S CB 2.566 65.725 63.200 -0.068 0.000 1.138 59 S HN 0.650 nan 8.310 nan 0.000 0.478 60 Q N 1.062 120.862 119.800 -0.000 0.000 2.280 60 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 60 Q C -2.121 174.049 176.000 0.284 0.000 0.964 60 Q CA -0.253 55.579 55.803 0.048 0.000 0.844 60 Q CB 1.431 30.301 28.738 0.221 0.000 1.334 60 Q HN 0.818 nan 8.270 nan 0.000 0.423 61 Y N 3.821 124.072 120.300 -0.082 0.000 2.417 61 Y HA 0.322 4.872 4.550 -0.000 0.000 0.336 61 Y C -1.986 173.980 175.900 0.111 0.000 0.961 61 Y CA -2.480 55.617 58.100 -0.005 0.000 1.215 61 Y CB 1.225 39.689 38.460 0.007 0.000 1.120 61 Y HN 0.406 nan 8.280 nan 0.000 0.499 62 P HA -0.183 nan 4.420 nan 0.000 0.263 62 P C -0.289 177.223 177.300 0.353 0.000 1.168 62 P CA 0.313 63.560 63.100 0.246 0.000 0.759 62 P CB 0.568 32.350 31.700 0.137 0.000 0.782 63 Q N 2.301 122.299 119.800 0.329 0.000 2.333 63 Q HA 0.123 4.463 4.340 -0.000 0.000 0.299 63 Q C -0.956 175.070 176.000 0.044 0.000 1.067 63 Q CA 0.765 56.684 55.803 0.193 0.000 0.943 63 Q CB -0.042 28.765 28.738 0.116 0.000 1.233 63 Q HN 0.272 nan 8.270 nan 0.000 0.401 64 L N 4.234 125.392 121.223 -0.108 0.000 2.417 64 L HA 0.679 5.019 4.340 -0.000 0.000 0.259 64 L C -0.497 176.306 176.870 -0.112 0.000 1.023 64 L CA 1.087 55.881 54.840 -0.077 0.000 0.901 64 L CB 0.767 42.794 42.059 -0.053 0.000 1.227 64 L HN 0.747 nan 8.230 nan 0.000 0.454 65 G N 3.878 112.634 108.800 -0.073 0.000 2.721 65 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 65 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 65 G C -2.839 172.013 174.900 -0.080 0.000 1.236 65 G CA -0.874 44.185 45.100 -0.067 0.000 0.786 65 G HN 0.497 nan 8.290 nan 0.000 0.616 66 P HA 0.074 nan 4.420 nan 0.000 0.269 66 P C 0.641 177.901 177.300 -0.066 0.000 1.205 66 P CA -0.050 63.022 63.100 -0.048 0.000 0.780 66 P CB 0.321 32.002 31.700 -0.030 0.000 0.858 67 R N 2.577 123.047 120.500 -0.050 0.000 2.976 67 R HA -0.116 4.224 4.340 -0.000 0.000 0.354 67 R C 0.438 176.708 176.300 -0.049 0.000 0.794 67 R CA 0.344 56.415 56.100 -0.049 0.000 1.085 67 R CB -0.288 30.000 30.300 -0.019 0.000 0.896 67 R HN 0.344 nan 8.270 nan 0.000 0.393 68 K N 2.955 123.313 120.400 -0.071 0.000 2.591 68 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 68 K C 0.143 176.723 176.600 -0.033 0.000 0.964 68 K CA 0.292 56.545 56.287 -0.057 0.000 1.014 68 K CB 0.638 33.097 32.500 -0.068 0.000 0.877 68 K HN 0.495 nan 8.250 nan 0.000 0.502 69 V N 1.641 121.540 119.914 -0.025 0.000 3.350 69 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 69 V C 0.085 176.172 176.094 -0.012 0.000 1.363 69 V CA 0.072 62.363 62.300 -0.015 0.000 1.162 69 V CB 0.054 31.870 31.823 -0.013 0.000 0.947 69 V HN 0.848 nan 8.190 nan 0.000 0.454 70 D N 2.200 122.592 120.400 -0.014 0.000 2.405 70 D HA -0.017 4.623 4.640 -0.000 0.000 0.232 70 D C -1.165 175.130 176.300 -0.007 0.000 1.240 70 D CA -0.010 53.984 54.000 -0.010 0.000 0.881 70 D CB 0.599 41.392 40.800 -0.012 0.000 1.222 70 D HN 0.199 nan 8.370 nan 0.000 0.482 71 P HA -0.043 nan 4.420 nan 0.000 0.235 71 P C -0.693 176.607 177.300 -0.001 0.000 1.177 71 P CA 0.621 63.720 63.100 -0.002 0.000 0.785 71 P CB 0.391 32.091 31.700 -0.000 0.000 0.885 72 N N 0.504 119.203 118.700 -0.003 0.000 3.392 72 N HA 0.079 4.819 4.740 -0.000 0.000 0.223 72 N C -2.286 173.223 175.510 -0.002 0.000 1.137 72 N CA -0.332 52.717 53.050 -0.001 0.000 0.991 72 N CB 0.871 39.359 38.487 0.003 0.000 1.602 72 N HN -0.181 nan 8.380 nan 0.000 0.702 73 D N 3.921 124.319 120.400 -0.005 0.000 2.591 73 D HA 0.097 4.737 4.640 -0.000 0.000 0.222 73 D C 0.622 176.920 176.300 -0.003 0.000 1.360 73 D CA -0.585 53.413 54.000 -0.005 0.000 0.967 73 D CB 0.761 41.555 40.800 -0.009 0.000 1.456 73 D HN 0.229 nan 8.370 nan 0.000 0.588 74 L N 0.495 121.720 121.223 0.004 0.000 2.700 74 L HA 0.049 4.389 4.340 -0.000 0.000 0.240 74 L C 1.079 177.956 176.870 0.012 0.000 1.162 74 L CA 0.478 55.325 54.840 0.012 0.000 0.874 74 L CB -1.870 40.200 42.059 0.018 0.000 1.001 74 L HN 0.388 nan 8.230 nan 0.000 0.447 75 S N 1.621 117.321 115.700 0.000 0.000 2.506 75 S HA 0.124 4.594 4.470 -0.000 0.000 0.291 75 S C -1.852 172.745 174.600 -0.006 0.000 1.230 75 S CA -0.928 57.270 58.200 -0.004 0.000 1.107 75 S CB 0.062 63.253 63.200 -0.015 0.000 0.942 75 S HN 0.132 nan 8.310 nan 0.000 0.502 76 P HA -0.038 nan 4.420 nan 0.000 0.251 76 P C 0.262 177.552 177.300 -0.017 0.000 1.154 76 P CA 0.333 63.454 63.100 0.034 0.000 0.805 76 P CB 0.343 32.073 31.700 0.050 0.000 0.759 77 Q N 3.060 122.826 119.800 -0.056 0.000 2.432 77 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 77 Q C -0.454 175.209 176.000 -0.562 0.000 0.945 77 Q CA 1.158 56.779 55.803 -0.303 0.000 0.924 77 Q CB -0.031 28.476 28.738 -0.384 0.000 1.016 77 Q HN 0.340 nan 8.270 nan 0.000 0.503 78 F N 0.191 120.187 119.950 0.076 0.000 2.529 78 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 78 F C -0.545 175.309 175.800 0.089 0.000 1.118 78 F CA -1.762 56.303 58.000 0.109 0.000 0.915 78 F CB 1.450 40.557 39.000 0.179 0.000 1.161 78 F HN -0.190 nan 8.300 nan 0.000 0.445 79 D N 2.156 122.683 120.400 0.212 0.000 2.358 79 D HA 0.390 5.030 4.640 -0.000 0.000 0.258 79 D C 0.685 176.968 176.300 -0.028 0.000 1.223 79 D CA 0.209 54.252 54.000 0.072 0.000 0.886 79 D CB 1.395 42.218 40.800 0.038 0.000 1.120 79 D HN 0.629 nan 8.370 nan 0.000 0.482 80 A N 3.880 126.607 122.820 -0.155 0.000 2.208 80 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 80 A C 1.082 178.446 177.584 -0.367 0.000 1.161 80 A CA 0.303 52.043 52.037 -0.496 0.000 0.782 80 A CB 0.161 18.943 19.000 -0.364 0.000 0.816 80 A HN 0.637 nan 8.150 nan 0.000 0.477 81 D N -0.414 119.875 120.400 -0.186 0.000 2.336 81 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 81 D C 0.831 177.070 176.300 -0.102 0.000 1.120 81 D CA 0.239 54.161 54.000 -0.129 0.000 0.839 81 D CB 0.181 40.934 40.800 -0.078 0.000 0.932 81 D HN 0.412 nan 8.370 nan 0.000 0.509 82 R N 0.291 120.721 120.500 -0.116 0.000 2.519 82 R HA 0.082 4.422 4.340 -0.000 0.000 0.375 82 R C 0.356 176.615 176.300 -0.068 0.000 0.926 82 R CA -0.369 55.692 56.100 -0.065 0.000 1.166 82 R CB 1.252 31.542 30.300 -0.017 0.000 1.626 82 R HN 0.122 nan 8.270 nan 0.000 0.529 83 R N 0.788 121.210 120.500 -0.131 0.000 2.784 83 R HA 0.231 4.571 4.340 -0.000 0.000 0.266 83 R C -0.215 176.031 176.300 -0.090 0.000 1.044 83 R CA 0.215 56.268 56.100 -0.078 0.000 1.151 83 R CB 0.442 30.620 30.300 -0.202 0.000 1.037 83 R HN -0.093 nan 8.270 nan 0.000 0.478 84 I N 0.442 120.940 120.570 -0.120 0.000 2.530 84 I HA 0.336 4.506 4.170 -0.000 0.000 0.297 84 I C -0.225 175.768 176.117 -0.207 0.000 1.011 84 I CA -0.797 60.340 61.300 -0.271 0.000 1.107 84 I CB 2.111 39.726 38.000 -0.640 0.000 1.285 84 I HN 0.679 nan 8.210 nan 0.000 0.436 85 S N 4.150 119.724 115.700 -0.209 0.000 2.541 85 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 85 S C -1.120 173.360 174.600 -0.199 0.000 1.133 85 S CA -0.524 57.590 58.200 -0.142 0.000 0.876 85 S CB 1.806 64.969 63.200 -0.062 0.000 1.105 85 S HN 0.501 nan 8.310 nan 0.000 0.470 86 V N 1.543 121.373 119.914 -0.140 0.000 3.049 86 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 86 V C -0.953 175.094 176.094 -0.079 0.000 1.148 86 V CA -1.049 61.148 62.300 -0.172 0.000 0.990 86 V CB 1.968 33.765 31.823 -0.043 0.000 1.039 86 V HN 0.935 nan 8.190 nan 0.000 0.430 87 R N 2.220 122.656 120.500 -0.106 0.000 2.483 87 R HA 0.736 5.076 4.340 -0.000 0.000 0.303 87 R C -1.611 174.727 176.300 0.063 0.000 0.987 87 R CA -0.631 55.459 56.100 -0.016 0.000 0.881 87 R CB 1.669 31.944 30.300 -0.041 0.000 1.177 87 R HN 0.912 nan 8.270 nan 0.000 0.451 88 L N 3.762 125.061 121.223 0.127 0.000 2.375 88 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 88 L C 0.839 177.795 176.870 0.144 0.000 1.058 88 L CA -1.058 53.892 54.840 0.185 0.000 0.803 88 L CB 1.440 43.602 42.059 0.172 0.000 1.212 88 L HN 0.545 nan 8.230 nan 0.000 0.451 89 R N -0.381 120.216 120.500 0.162 0.000 2.995 89 R HA 0.025 4.365 4.340 -0.000 0.000 0.287 89 R C 1.103 177.521 176.300 0.198 0.000 1.168 89 R CA -0.127 56.068 56.100 0.158 0.000 1.183 89 R CB 0.246 30.640 30.300 0.157 0.000 1.157 89 R HN 0.616 nan 8.270 nan 0.000 0.577 90 H N -0.294 118.822 119.070 0.077 0.000 2.260 90 H HA -0.108 4.448 4.556 -0.000 0.000 0.304 90 H C 1.965 177.342 175.328 0.081 0.000 1.059 90 H CA 1.365 57.458 56.048 0.075 0.000 1.305 90 H CB 0.052 29.856 29.762 0.071 0.000 1.388 90 H HN 0.268 nan 8.280 nan 0.000 0.496 91 V N 1.795 121.780 119.914 0.118 0.000 2.418 91 V HA -0.321 3.799 4.120 -0.000 0.000 0.258 91 V C 1.428 177.607 176.094 0.142 0.000 1.088 91 V CA 2.505 64.826 62.300 0.036 0.000 1.091 91 V CB -0.589 31.277 31.823 0.071 0.000 0.669 91 V HN 0.581 nan 8.190 nan 0.000 0.461 92 D N -0.599 119.921 120.400 0.200 0.000 2.221 92 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 92 D C 2.032 178.402 176.300 0.117 0.000 0.982 92 D CA 1.402 55.539 54.000 0.228 0.000 0.857 92 D CB -0.014 40.914 40.800 0.213 0.000 0.934 92 D HN 0.461 nan 8.370 nan 0.000 0.475 93 L N 0.500 121.785 121.223 0.105 0.000 2.072 93 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 93 L C 2.475 179.345 176.870 -0.000 0.000 1.079 93 L CA 0.755 55.625 54.840 0.049 0.000 0.752 93 L CB -0.279 41.855 42.059 0.125 0.000 0.906 93 L HN -0.052 nan 8.230 nan 0.000 0.436 94 A N -0.333 122.481 122.820 -0.011 0.000 1.849 94 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 94 A C 1.990 179.487 177.584 -0.144 0.000 1.202 94 A CA 1.832 53.805 52.037 -0.107 0.000 0.629 94 A CB -1.184 17.691 19.000 -0.209 0.000 0.834 94 A HN 0.380 nan 8.150 nan 0.000 0.447 95 Y N 0.180 120.365 120.300 -0.191 0.000 2.114 95 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 95 Y C 2.318 178.086 175.900 -0.220 0.000 1.165 95 Y CA 1.633 59.546 58.100 -0.312 0.000 1.148 95 Y CB -0.437 37.553 38.460 -0.783 0.000 0.972 95 Y HN 0.193 nan 8.280 nan 0.000 0.504 96 L N -1.494 119.691 121.223 -0.064 0.000 2.191 96 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 96 L C 2.146 178.937 176.870 -0.132 0.000 1.103 96 L CA 0.762 55.453 54.840 -0.247 0.000 0.769 96 L CB -0.791 40.934 42.059 -0.556 0.000 0.908 96 L HN 0.135 nan 8.230 nan 0.000 0.438 97 V N 0.246 120.111 119.914 -0.081 0.000 2.239 97 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 97 V C 2.703 178.819 176.094 0.037 0.000 1.038 97 V CA 1.927 64.203 62.300 -0.041 0.000 1.002 97 V CB -1.299 30.493 31.823 -0.052 0.000 0.641 97 V HN 0.524 nan 8.190 nan 0.000 0.449 98 G N 0.195 109.004 108.800 0.015 0.000 2.596 98 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 98 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 98 G C 1.593 176.582 174.900 0.149 0.000 1.120 98 G CA 1.663 46.792 45.100 0.048 0.000 0.752 98 G HN 0.410 nan 8.290 nan 0.000 0.596 99 V N -0.052 120.004 119.914 0.236 0.000 2.515 99 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 99 V C 2.936 179.280 176.094 0.416 0.000 1.058 99 V CA 1.699 64.220 62.300 0.368 0.000 1.064 99 V CB -0.459 31.746 31.823 0.636 0.000 0.675 99 V HN 0.549 nan 8.190 nan 0.000 0.461 100 C N -0.426 119.088 119.300 0.357 0.000 2.486 100 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 100 C C 2.271 177.405 174.990 0.241 0.000 1.302 100 C CA 0.226 59.480 59.018 0.393 0.000 1.720 100 C CB -0.798 27.049 27.740 0.179 0.000 2.030 100 C HN 0.451 nan 8.230 nan 0.000 0.490 101 K N 0.934 121.422 120.400 0.146 0.000 2.591 101 K HA -0.003 4.317 4.320 -0.000 0.000 0.197 101 K C 0.504 177.156 176.600 0.086 0.000 1.026 101 K CA 0.217 56.557 56.287 0.089 0.000 1.127 101 K CB -0.354 32.172 32.500 0.044 0.000 0.871 101 K HN 0.479 nan 8.250 nan 0.000 0.507 102 E N 0.190 120.461 120.200 0.119 0.000 2.551 102 E HA -0.303 4.047 4.350 -0.000 0.000 0.251 102 E C 0.552 177.197 176.600 0.076 0.000 1.210 102 E CA 0.481 56.938 56.400 0.096 0.000 0.725 102 E CB -0.427 29.314 29.700 0.067 0.000 1.290 102 E HN 0.329 nan 8.360 nan 0.000 0.413 103 R N -0.822 119.724 120.500 0.076 0.000 2.200 103 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 103 R C 0.388 176.736 176.300 0.080 0.000 1.033 103 R CA 1.237 57.371 56.100 0.056 0.000 1.000 103 R CB 0.717 31.032 30.300 0.025 0.000 0.906 103 R HN 0.128 nan 8.270 nan 0.000 0.462 104 V N -2.393 117.592 119.914 0.118 0.000 2.655 104 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 104 V C -2.126 174.059 176.094 0.152 0.000 1.082 104 V CA -1.894 60.493 62.300 0.144 0.000 0.899 104 V CB 2.155 34.108 31.823 0.216 0.000 1.014 104 V HN -0.101 nan 8.190 nan 0.000 0.429 105 P HA -0.191 nan 4.420 nan 0.000 0.217 105 P C 0.315 177.693 177.300 0.132 0.000 1.162 105 P CA 1.947 65.110 63.100 0.105 0.000 0.901 105 P CB 0.229 31.975 31.700 0.076 0.000 0.793 106 R N -3.003 117.584 120.500 0.145 0.000 2.752 106 R HA 0.590 4.930 4.340 -0.000 0.000 0.271 106 R C -1.362 175.060 176.300 0.203 0.000 1.026 106 R CA -0.927 55.278 56.100 0.174 0.000 0.901 106 R CB 0.319 30.690 30.300 0.118 0.000 1.243 106 R HN -0.173 nan 8.270 nan 0.000 0.463 107 H N 0.502 119.619 119.070 0.078 0.000 2.800 107 H HA 0.540 5.096 4.556 -0.000 0.000 0.322 107 H C -0.982 174.305 175.328 -0.067 0.000 0.979 107 H CA -0.811 55.214 56.048 -0.038 0.000 1.277 107 H CB 1.001 30.769 29.762 0.010 0.000 1.484 107 H HN 0.648 nan 8.280 nan 0.000 0.512 111 T N 0.593 115.070 114.554 -0.129 0.000 1.910 111 T HA 0.484 4.834 4.350 -0.000 0.000 0.167 111 T C -0.503 174.204 174.700 0.011 0.000 0.725 111 T CA -0.151 61.925 62.100 -0.040 0.000 0.928 111 T CB 0.556 69.440 68.868 0.025 0.000 3.095 111 T HN 0.412 nan 8.240 nan 0.000 0.393 112 K N 0.898 121.339 120.400 0.068 0.000 3.310 112 K HA 0.675 4.995 4.320 -0.000 0.000 0.179 112 K C -0.221 176.452 176.600 0.121 0.000 1.298 112 K CA 0.169 56.501 56.287 0.076 0.000 0.711 112 K CB 0.290 32.823 32.500 0.056 0.000 1.083 112 K HN 0.976 nan 8.250 nan 0.000 0.493 113 A N 0.516 123.433 122.820 0.162 0.000 2.263 113 A HA 0.240 4.560 4.320 -0.000 0.000 0.150 113 A C -1.223 176.418 177.584 0.094 0.000 1.963 113 A CA 0.606 52.720 52.037 0.129 0.000 1.452 113 A CB 0.045 19.094 19.000 0.081 0.000 1.568 113 A HN 0.854 nan 8.150 nan 0.000 0.323 114 Y N -1.042 119.195 120.300 -0.105 0.000 2.393 114 Y HA 0.560 5.110 4.550 -0.000 0.000 0.320 114 Y C -0.962 174.905 175.900 -0.056 0.000 1.241 114 Y CA -1.143 56.896 58.100 -0.101 0.000 1.122 114 Y CB -0.197 38.178 38.460 -0.142 0.000 1.322 114 Y HN 0.427 nan 8.280 nan 0.000 0.441 115 T N 2.860 117.373 114.554 -0.069 0.000 3.250 115 T HA 0.670 5.020 4.350 -0.000 0.000 0.391 115 T C -0.797 173.798 174.700 -0.175 0.000 1.502 115 T CA -0.420 61.571 62.100 -0.182 0.000 1.320 115 T CB -0.115 68.698 68.868 -0.093 0.000 1.102 115 T HN 0.679 nan 8.240 nan 0.000 0.610 116 L N 2.233 123.302 121.223 -0.257 0.000 2.282 116 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 116 L C -0.462 176.259 176.870 -0.249 0.000 1.033 116 L CA -0.816 53.915 54.840 -0.182 0.000 0.807 116 L CB 1.186 43.235 42.059 -0.017 0.000 1.209 116 L HN 0.426 nan 8.230 nan 0.000 0.423 117 D N 2.511 122.687 120.400 -0.373 0.000 2.193 117 D HA 0.360 5.000 4.640 -0.000 0.000 0.244 117 D C -1.098 175.072 176.300 -0.218 0.000 1.064 117 D CA 0.115 53.896 54.000 -0.365 0.000 0.845 117 D CB 1.541 41.981 40.800 -0.600 0.000 1.148 117 D HN 0.159 nan 8.370 nan 0.000 0.464 118 F N 2.895 122.783 119.950 -0.103 0.000 2.460 118 F HA 0.324 4.851 4.527 -0.000 0.000 0.341 118 F C -0.497 175.381 175.800 0.130 0.000 1.130 118 F CA -0.558 57.467 58.000 0.042 0.000 0.962 118 F CB 0.868 39.925 39.000 0.094 0.000 1.171 118 F HN 0.317 nan 8.300 nan 0.000 0.436 119 E N 4.136 124.180 120.200 -0.260 0.000 2.416 119 E HA 0.365 4.715 4.350 -0.000 0.000 0.273 119 E C -1.646 174.848 176.600 -0.177 0.000 0.935 119 E CA -1.427 54.919 56.400 -0.091 0.000 0.784 119 E CB 2.121 31.861 29.700 0.066 0.000 1.301 119 E HN 0.497 nan 8.360 nan 0.000 0.454 120 K N 0.676 121.040 120.400 -0.061 0.000 2.270 120 K HA 0.221 4.541 4.320 -0.000 0.000 0.276 120 K C -0.564 175.948 176.600 -0.146 0.000 1.023 120 K CA -0.109 56.086 56.287 -0.154 0.000 0.955 120 K CB 1.325 33.745 32.500 -0.133 0.000 0.975 120 K HN 0.490 nan 8.250 nan 0.000 0.471 121 S N 2.028 117.596 115.700 -0.221 0.000 2.664 121 S HA 0.529 4.999 4.470 -0.000 0.000 0.304 121 S C 0.765 175.267 174.600 -0.164 0.000 1.099 121 S CA -0.172 57.940 58.200 -0.146 0.000 1.003 121 S CB 1.568 64.706 63.200 -0.103 0.000 1.092 121 S HN 0.690 nan 8.310 nan 0.000 0.525 122 A N 1.958 124.705 122.820 -0.121 0.000 1.855 122 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 122 A C 2.121 179.649 177.584 -0.093 0.000 1.191 122 A CA 1.146 53.123 52.037 -0.099 0.000 0.613 122 A CB -0.989 17.963 19.000 -0.080 0.000 0.829 122 A HN 0.838 nan 8.150 nan 0.000 0.442 123 Q N -1.000 118.751 119.800 -0.082 0.000 2.050 123 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 123 Q C 1.497 177.472 176.000 -0.042 0.000 0.980 123 Q CA 1.776 57.549 55.803 -0.050 0.000 0.840 123 Q CB -0.110 28.603 28.738 -0.041 0.000 0.898 123 Q HN 0.700 nan 8.270 nan 0.000 0.424 124 G N -2.440 106.319 108.800 -0.069 0.000 3.450 124 G HA2 0.229 4.189 3.960 -0.000 0.000 0.147 124 G HA3 0.229 4.189 3.960 -0.000 0.000 0.147 124 G C -1.128 173.603 174.900 -0.283 0.000 1.269 124 G CA -0.393 44.664 45.100 -0.071 0.000 1.388 124 G HN 0.145 nan 8.290 nan 0.000 0.731 125 Y N 0.081 120.439 120.300 0.097 0.000 2.553 125 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 125 Y C -0.578 175.377 175.900 0.092 0.000 1.019 125 Y CA -0.826 57.278 58.100 0.007 0.000 1.032 125 Y CB 2.368 40.836 38.460 0.013 0.000 1.284 125 Y HN 0.546 nan 8.280 nan 0.000 0.466 126 H N 2.686 121.732 119.070 -0.041 0.000 2.667 126 H HA 0.595 5.151 4.556 -0.000 0.000 0.353 126 H C -2.047 173.309 175.328 0.045 0.000 1.072 126 H CA -1.006 55.046 56.048 0.008 0.000 1.214 126 H CB 1.853 31.596 29.762 -0.032 0.000 1.600 126 H HN 0.602 nan 8.280 nan 0.000 0.527 127 L N 7.474 128.710 121.223 0.021 0.000 2.343 127 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 127 L C -1.291 175.421 176.870 -0.263 0.000 0.996 127 L CA -0.322 54.487 54.840 -0.053 0.000 0.831 127 L CB 0.905 43.084 42.059 0.199 0.000 1.232 127 L HN 0.775 nan 8.230 nan 0.000 0.413 128 H N 2.739 121.562 119.070 -0.412 0.000 3.016 128 H HA 0.951 5.507 4.556 -0.000 0.000 0.362 128 H C -0.449 174.825 175.328 -0.089 0.000 1.233 128 H CA -0.611 55.265 56.048 -0.286 0.000 1.124 128 H CB 1.845 31.370 29.762 -0.394 0.000 1.850 128 H HN 0.818 nan 8.280 nan 0.000 0.549 129 G N 0.790 109.613 108.800 0.039 0.000 2.362 129 G HA2 0.194 4.154 3.960 -0.000 0.000 0.288 129 G HA3 0.194 4.154 3.960 -0.000 0.000 0.288 129 G C -1.883 173.103 174.900 0.144 0.000 1.305 129 G CA -1.114 44.011 45.100 0.041 0.000 0.910 129 G HN 0.644 nan 8.290 nan 0.000 0.518 130 K N -0.468 120.000 120.400 0.113 0.000 2.207 130 K HA 0.758 5.078 4.320 -0.000 0.000 0.255 130 K C -0.452 176.221 176.600 0.123 0.000 0.941 130 K CA -0.838 55.528 56.287 0.133 0.000 0.825 130 K CB 2.593 35.150 32.500 0.095 0.000 1.119 130 K HN 1.316 nan 8.250 nan 0.000 0.430 131 V N -1.052 118.929 119.914 0.111 0.000 2.891 131 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 131 V C -1.074 175.026 176.094 0.009 0.000 1.171 131 V CA -1.149 61.179 62.300 0.047 0.000 0.943 131 V CB 1.311 33.143 31.823 0.015 0.000 1.037 131 V HN 0.956 nan 8.190 nan 0.000 0.427 132 H N 3.575 122.640 119.070 -0.008 0.000 2.767 132 H HA 0.654 5.210 4.556 -0.000 0.000 0.316 132 H C 0.370 175.642 175.328 -0.092 0.000 1.059 132 H CA -0.166 55.858 56.048 -0.041 0.000 1.461 132 H CB 0.579 30.326 29.762 -0.026 0.000 1.475 132 H HN 0.789 nan 8.280 nan 0.000 0.531 133 R N 2.389 122.967 120.500 0.129 0.000 2.847 133 R HA 0.229 4.569 4.340 -0.000 0.000 0.157 133 R C -0.132 176.246 176.300 0.130 0.000 0.803 133 R CA -0.153 55.963 56.100 0.026 0.000 1.442 133 R CB 0.059 30.333 30.300 -0.043 0.000 0.748 133 R HN 0.513 nan 8.270 nan 0.000 0.554 134 V N 0.477 120.400 119.914 0.014 0.000 2.461 134 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 134 V C 0.441 176.519 176.094 -0.026 0.000 1.047 134 V CA 1.101 63.401 62.300 0.001 0.000 0.955 134 V CB 0.107 31.906 31.823 -0.041 0.000 0.988 134 V HN 0.928 nan 8.190 nan 0.000 0.471 135 A N 4.788 127.577 122.820 -0.050 0.000 4.793 135 A HA -0.202 4.118 4.320 -0.000 0.000 0.289 135 A C 1.130 178.633 177.584 -0.134 0.000 2.136 135 A CA 1.048 53.035 52.037 -0.084 0.000 0.718 135 A CB -2.277 16.687 19.000 -0.059 0.000 1.188 135 A HN 2.323 nan 8.150 nan 0.000 0.343 136 S N 0.889 116.531 115.700 -0.095 0.000 2.574 136 S HA 0.145 4.615 4.470 -0.000 0.000 0.302 136 S C 0.372 174.881 174.600 -0.152 0.000 1.270 136 S CA 1.217 59.360 58.200 -0.096 0.000 1.040 136 S CB 0.022 63.192 63.200 -0.051 0.000 0.767 136 S HN 0.646 nan 8.310 nan 0.000 0.494 137 Q N 3.275 122.995 119.800 -0.133 0.000 2.936 137 Q HA 0.282 4.622 4.340 -0.000 0.000 0.383 137 Q C 0.232 176.208 176.000 -0.039 0.000 1.167 137 Q CA 0.015 55.733 55.803 -0.141 0.000 1.038 137 Q CB 0.203 28.865 28.738 -0.127 0.000 1.409 137 Q HN 0.553 nan 8.270 nan 0.000 0.448 141 D N 1.243 121.722 120.400 0.131 0.000 2.346 141 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 141 D C -0.988 175.488 176.300 0.294 0.000 1.259 141 D CA 1.012 55.118 54.000 0.177 0.000 0.898 141 D CB 0.378 41.258 40.800 0.133 0.000 1.178 141 D HN 0.503 nan 8.370 nan 0.000 0.457 142 W N -0.049 121.281 121.300 0.050 0.000 3.700 142 W HA 0.358 5.018 4.660 -0.000 0.000 0.279 142 W C -1.681 174.877 176.519 0.065 0.000 1.270 142 W CA -0.589 56.783 57.345 0.047 0.000 1.216 142 W CB 0.589 30.072 29.460 0.038 0.000 1.292 142 W HN 0.173 nan 8.180 nan 0.000 0.557 143 S N 5.117 120.537 115.700 -0.467 0.000 2.550 143 S HA 0.507 4.977 4.470 -0.000 0.000 0.274 143 S C -2.524 171.743 174.600 -0.554 0.000 1.110 143 S CA -0.494 57.450 58.200 -0.427 0.000 1.013 143 S CB 0.606 63.804 63.200 -0.003 0.000 1.152 143 S HN 0.902 nan 8.310 nan 0.000 0.450 144 V N 5.510 124.979 119.914 -0.743 0.000 2.581 144 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 144 V C -0.210 175.652 176.094 -0.386 0.000 1.041 144 V CA -0.472 61.464 62.300 -0.607 0.000 0.907 144 V CB 1.784 33.139 31.823 -0.780 0.000 0.994 144 V HN 0.950 nan 8.190 nan 0.000 0.442 145 K N 4.152 124.324 120.400 -0.379 0.000 2.177 145 K HA 0.593 4.913 4.320 -0.000 0.000 0.238 145 K C -1.579 174.741 176.600 -0.468 0.000 1.015 145 K CA -0.336 55.818 56.287 -0.222 0.000 0.922 145 K CB 1.140 33.549 32.500 -0.152 0.000 1.127 145 K HN 0.515 nan 8.250 nan 0.000 0.469 146 F N 1.291 121.286 119.950 0.076 0.000 3.167 146 F HA 0.182 4.709 4.527 -0.000 0.000 0.389 146 F C -0.759 175.130 175.800 0.148 0.000 1.233 146 F CA -0.890 57.193 58.000 0.138 0.000 1.238 146 F CB 0.914 40.059 39.000 0.240 0.000 1.971 146 F HN 0.333 nan 8.300 nan 0.000 0.651 147 D N 1.368 121.902 120.400 0.223 0.000 2.437 147 D HA 0.331 4.971 4.640 -0.000 0.000 0.259 147 D C 0.616 177.003 176.300 0.144 0.000 1.118 147 D CA -0.264 53.825 54.000 0.150 0.000 1.017 147 D CB 0.706 41.551 40.800 0.074 0.000 1.120 147 D HN 0.213 nan 8.370 nan 0.000 0.541 148 N N 1.133 119.889 118.700 0.095 0.000 1.109 148 N HA -0.388 4.352 4.740 -0.000 0.000 0.142 148 N C 1.434 176.991 175.510 0.079 0.000 0.434 148 N CA 2.490 55.589 53.050 0.082 0.000 0.976 148 N CB -1.391 37.149 38.487 0.088 0.000 1.494 148 N HN 0.813 nan 8.380 nan 0.000 0.474 149 H N 0.119 119.179 119.070 -0.016 0.000 2.387 149 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 149 H C 2.049 177.302 175.328 -0.125 0.000 1.099 149 H CA 2.133 58.105 56.048 -0.127 0.000 1.315 149 H CB -0.687 28.928 29.762 -0.245 0.000 1.380 149 H HN 0.394 nan 8.280 nan 0.000 0.513 150 F N 0.819 120.451 119.950 -0.530 0.000 2.259 150 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 150 F C 2.789 178.587 175.800 -0.003 0.000 1.088 150 F CA 0.788 58.612 58.000 -0.293 0.000 1.358 150 F CB -0.890 38.013 39.000 -0.162 0.000 1.040 150 F HN 0.446 nan 8.300 nan 0.000 0.505 151 A N 0.330 123.300 122.820 0.250 0.000 1.859 151 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 151 A C 2.413 180.123 177.584 0.211 0.000 1.198 151 A CA 2.548 54.775 52.037 0.317 0.000 0.629 151 A CB -1.338 17.818 19.000 0.260 0.000 0.830 151 A HN 0.144 nan 8.150 nan 0.000 0.446 152 V N 0.053 120.034 119.914 0.112 0.000 2.250 152 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 152 V C 2.700 178.740 176.094 -0.091 0.000 1.060 152 V CA 2.659 64.982 62.300 0.039 0.000 1.030 152 V CB -1.717 30.068 31.823 -0.064 0.000 0.643 152 V HN 0.662 nan 8.190 nan 0.000 0.445 153 T N 0.475 114.920 114.554 -0.182 0.000 2.849 153 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 153 T C 1.829 176.168 174.700 -0.601 0.000 1.066 153 T CA 1.698 63.569 62.100 -0.383 0.000 1.130 153 T CB -0.348 68.304 68.868 -0.359 0.000 0.864 153 T HN 0.327 nan 8.240 nan 0.000 0.481 154 L N 0.997 121.967 121.223 -0.423 0.000 2.156 154 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 154 L C 2.167 178.874 176.870 -0.272 0.000 1.095 154 L CA 1.563 56.115 54.840 -0.479 0.000 0.770 154 L CB -0.538 41.205 42.059 -0.527 0.000 0.914 154 L HN 0.199 nan 8.230 nan 0.000 0.439 155 E N -1.062 119.059 120.200 -0.132 0.000 2.001 155 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 155 E C 2.063 178.711 176.600 0.080 0.000 0.994 155 E CA 1.542 57.937 56.400 -0.009 0.000 0.815 155 E CB -0.351 29.456 29.700 0.179 0.000 0.770 155 E HN 0.647 nan 8.360 nan 0.000 0.453 156 H N -0.546 118.483 119.070 -0.069 0.000 2.289 156 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 156 H C 2.225 177.517 175.328 -0.060 0.000 1.091 156 H CA 1.273 57.287 56.048 -0.057 0.000 1.274 156 H CB -0.279 29.457 29.762 -0.044 0.000 1.364 156 H HN 0.154 nan 8.280 nan 0.000 0.490 157 F N 1.671 121.573 119.950 -0.080 0.000 2.063 157 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 157 F C 2.462 178.208 175.800 -0.089 0.000 1.109 157 F CA 1.330 59.264 58.000 -0.110 0.000 1.212 157 F CB -0.539 38.327 39.000 -0.222 0.000 0.973 157 F HN -0.010 nan 8.300 nan 0.000 0.480 158 L N -0.272 121.005 121.223 0.092 0.000 2.079 158 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 158 L C 2.437 179.241 176.870 -0.111 0.000 1.081 158 L CA 1.826 56.651 54.840 -0.026 0.000 0.752 158 L CB -0.659 41.339 42.059 -0.103 0.000 0.896 158 L HN 0.264 nan 8.230 nan 0.000 0.433 159 E N -0.745 119.394 120.200 -0.102 0.000 2.076 159 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 159 E C 2.279 178.779 176.600 -0.167 0.000 0.979 159 E CA 1.103 57.430 56.400 -0.123 0.000 0.807 159 E CB 0.149 29.780 29.700 -0.115 0.000 0.761 159 E HN 0.347 nan 8.360 nan 0.000 0.454 160 S N 0.833 116.421 115.700 -0.186 0.000 2.399 160 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 160 S C 1.948 176.372 174.600 -0.295 0.000 1.022 160 S CA 0.899 58.968 58.200 -0.219 0.000 0.983 160 S CB -0.123 62.950 63.200 -0.211 0.000 0.803 160 S HN 0.352 nan 8.310 nan 0.000 0.480 161 A N 2.018 124.617 122.820 -0.369 0.000 1.832 161 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 161 A C 2.140 179.562 177.584 -0.271 0.000 1.200 161 A CA 1.553 53.375 52.037 -0.359 0.000 0.610 161 A CB -1.024 17.767 19.000 -0.350 0.000 0.842 161 A HN 0.429 nan 8.150 nan 0.000 0.444 162 L N 0.186 121.284 121.223 -0.209 0.000 2.012 162 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 162 L C 1.702 178.310 176.870 -0.436 0.000 1.073 162 L CA 2.843 57.568 54.840 -0.192 0.000 0.748 162 L CB -1.076 40.940 42.059 -0.072 0.000 0.891 162 L HN 0.386 nan 8.230 nan 0.000 0.431 163 D N -0.205 119.995 120.400 -0.335 0.000 2.095 163 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 163 D C 2.114 178.120 176.300 -0.490 0.000 0.990 163 D CA 1.589 55.372 54.000 -0.363 0.000 0.836 163 D CB -0.111 40.569 40.800 -0.201 0.000 0.979 163 D HN 0.400 nan 8.370 nan 0.000 0.447 164 E N 0.468 120.469 120.200 -0.332 0.000 2.209 164 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 164 E C 1.927 178.349 176.600 -0.296 0.000 0.993 164 E CA 0.764 57.015 56.400 -0.248 0.000 0.819 164 E CB -0.567 29.029 29.700 -0.174 0.000 0.745 164 E HN 0.329 nan 8.360 nan 0.000 0.477 165 S N 0.281 115.722 115.700 -0.431 0.000 2.559 165 S HA -0.138 4.332 4.470 -0.000 0.000 0.250 165 S C 1.049 175.578 174.600 -0.117 0.000 0.977 165 S CA 0.594 58.598 58.200 -0.326 0.000 0.958 165 S CB -0.549 62.473 63.200 -0.297 0.000 0.751 165 S HN 0.091 nan 8.310 nan 0.000 0.534 166 F N 1.070 121.012 119.950 -0.013 0.000 2.653 166 F HA 0.506 5.033 4.527 -0.000 0.000 0.304 166 F C 1.832 177.529 175.800 -0.171 0.000 1.092 166 F CA -1.472 56.470 58.000 -0.097 0.000 1.279 166 F CB -0.689 38.238 39.000 -0.122 0.000 1.044 166 F HN 0.295 nan 8.300 nan 0.000 0.564 167 G N 0.168 109.006 108.800 0.063 0.000 2.179 167 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 167 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 167 G C 0.823 175.825 174.900 0.171 0.000 1.010 167 G CA 0.234 45.379 45.100 0.075 0.000 0.736 167 G HN 0.285 nan 8.290 nan 0.000 0.513 168 F N -0.120 119.924 119.950 0.157 0.000 2.748 168 F HA 0.234 4.761 4.527 -0.000 0.000 0.299 168 F C 2.519 178.375 175.800 0.095 0.000 1.154 168 F CA 1.005 59.094 58.000 0.149 0.000 1.446 168 F CB -0.027 39.008 39.000 0.059 0.000 1.112 168 F HN 0.284 nan 8.300 nan 0.000 0.584 169 R N -0.182 120.471 120.500 0.255 0.000 2.051 169 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 169 R C 2.491 178.892 176.300 0.168 0.000 1.188 169 R CA 0.903 57.096 56.100 0.157 0.000 0.992 169 R CB -0.269 30.080 30.300 0.081 0.000 0.883 169 R HN 0.221 nan 8.270 nan 0.000 0.444 170 Q N -0.019 119.868 119.800 0.145 0.000 2.119 170 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 170 Q C 1.758 177.854 176.000 0.160 0.000 0.972 170 Q CA 1.747 57.624 55.803 0.123 0.000 0.847 170 Q CB -0.588 28.204 28.738 0.090 0.000 0.903 170 Q HN 0.436 nan 8.270 nan 0.000 0.433 171 H N 0.015 119.162 119.070 0.127 0.000 2.423 171 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 171 H C 0.895 176.302 175.328 0.131 0.000 1.075 171 H CA 1.350 57.462 56.048 0.107 0.000 1.342 171 H CB -0.362 29.465 29.762 0.108 0.000 1.395 171 H HN 0.297 nan 8.280 nan 0.000 0.530 172 Y N 0.177 120.422 120.300 -0.093 0.000 2.511 172 Y HA 0.392 4.942 4.550 -0.000 0.000 0.279 172 Y C 1.443 177.300 175.900 -0.071 0.000 1.157 172 Y CA 0.165 58.184 58.100 -0.134 0.000 1.300 172 Y CB 0.003 38.472 38.460 0.016 0.000 1.052 172 Y HN 0.359 nan 8.280 nan 0.000 0.529 173 A N 0.000 122.876 122.820 0.094 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 173 A CA 0.000 52.073 52.037 0.060 0.000 0.836 173 A CB 0.000 19.036 19.000 0.059 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486