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 1l1o_1_B DATA FIRST_RESID 44 DATA SEQUENCE QHIVPCTISQ LLSATLVDEV FRIGNVEISQ VTIVGIIRHA EKAPTNIVYK DATA SEQUENCE IDDMTAAPMD VRQWVDTDXX XXXNTVVPPE TYVKVAGHLR SFQNKKSLVA DATA SEQUENCE FKIMPLEDMN EFTTHILEVI NAHMVLSK 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.075 176.000 0.125 0.000 1.003 44 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 44 Q CB 0.000 28.836 28.738 0.164 0.000 1.108 45 H N 2.309 121.407 119.070 0.047 0.000 2.913 45 H HA 0.422 4.980 4.556 0.003 0.000 0.365 45 H C -0.552 174.812 175.328 0.061 0.000 1.155 45 H CA 0.245 56.319 56.048 0.044 0.000 1.417 45 H CB 0.910 30.687 29.762 0.025 0.000 1.386 45 H HN 0.542 nan 8.280 nan 0.000 0.614 46 I N 2.422 122.922 120.570 -0.116 0.000 2.468 46 I HA 0.222 4.394 4.170 0.003 0.000 0.285 46 I C -1.284 174.795 176.117 -0.063 0.000 1.039 46 I CA -0.910 60.313 61.300 -0.128 0.000 1.074 46 I CB 1.325 39.329 38.000 0.007 0.000 1.228 46 I HN 0.330 nan 8.210 nan 0.000 0.436 47 V N 9.794 129.650 119.914 -0.097 0.000 2.406 47 V HA 0.372 4.494 4.120 0.003 0.000 0.272 47 V C -1.998 174.110 176.094 0.025 0.000 1.043 47 V CA -1.424 60.852 62.300 -0.040 0.000 0.915 47 V CB 1.275 33.054 31.823 -0.073 0.000 0.988 47 V HN 0.610 nan 8.190 nan 0.000 0.466 48 P HA 0.326 nan 4.420 nan 0.000 0.282 48 P C -0.780 176.625 177.300 0.175 0.000 1.262 48 P CA -0.029 63.145 63.100 0.124 0.000 0.773 48 P CB 1.046 32.742 31.700 -0.007 0.000 0.879 49 C N 1.888 121.336 119.300 0.246 0.000 3.336 49 C HA 0.749 5.211 4.460 0.003 0.000 0.352 49 C C 0.342 175.446 174.990 0.190 0.000 1.567 49 C CA -0.286 58.867 59.018 0.225 0.000 1.328 49 C CB 1.971 29.821 27.740 0.182 0.000 1.922 49 C HN 0.647 nan 8.230 nan 0.000 0.439 50 T N -1.782 112.822 114.554 0.082 0.000 2.924 50 T HA 0.629 4.981 4.350 0.003 0.000 0.291 50 T C 0.725 175.443 174.700 0.030 0.000 1.045 50 T CA -0.536 61.607 62.100 0.071 0.000 1.015 50 T CB 0.890 69.770 68.868 0.021 0.000 1.103 50 T HN 0.454 nan 8.240 nan 0.000 0.496 51 I N 1.450 122.034 120.570 0.024 0.000 2.142 51 I HA -0.227 3.945 4.170 0.003 0.000 0.240 51 I C 3.033 179.141 176.117 -0.015 0.000 1.078 51 I CA 2.043 63.340 61.300 -0.003 0.000 1.343 51 I CB -0.485 37.512 38.000 -0.005 0.000 1.046 51 I HN 0.948 nan 8.210 nan 0.000 0.405 52 S N 0.693 116.386 115.700 -0.011 0.000 2.381 52 S HA -0.386 4.086 4.470 0.003 0.000 0.230 52 S C 1.919 176.498 174.600 -0.033 0.000 1.052 52 S CA 1.976 60.164 58.200 -0.020 0.000 1.068 52 S CB -0.932 62.257 63.200 -0.017 0.000 0.918 52 S HN 0.543 nan 8.310 nan 0.000 0.448 53 Q N 0.963 120.734 119.800 -0.048 0.000 2.119 53 Q HA 0.104 4.445 4.340 0.003 0.000 0.201 53 Q C 2.403 178.379 176.000 -0.040 0.000 0.972 53 Q CA 1.463 57.230 55.803 -0.060 0.000 0.847 53 Q CB -0.477 28.191 28.738 -0.115 0.000 0.903 53 Q HN 0.569 nan 8.270 nan 0.000 0.433 54 L N 0.341 121.536 121.223 -0.045 0.000 1.970 54 L HA -0.247 4.094 4.340 0.003 0.000 0.212 54 L C 2.299 179.114 176.870 -0.090 0.000 1.071 54 L CA 1.197 55.985 54.840 -0.087 0.000 0.751 54 L CB -0.616 41.386 42.059 -0.095 0.000 0.889 54 L HN 0.290 nan 8.230 nan 0.000 0.432 55 L N -0.167 121.021 121.223 -0.057 0.000 2.151 55 L HA -0.288 4.053 4.340 0.003 0.000 0.215 55 L C 2.760 179.618 176.870 -0.020 0.000 1.084 55 L CA 1.770 56.589 54.840 -0.036 0.000 0.764 55 L CB -0.746 41.300 42.059 -0.023 0.000 0.891 55 L HN 0.472 nan 8.230 nan 0.000 0.435 56 S N -0.477 115.212 115.700 -0.018 0.000 2.496 56 S HA 0.135 4.607 4.470 0.003 0.000 0.224 56 S C 1.118 175.731 174.600 0.022 0.000 0.996 56 S CA 0.114 58.316 58.200 0.002 0.000 0.927 56 S CB -0.166 63.033 63.200 -0.002 0.000 0.774 56 S HN 0.269 nan 8.310 nan 0.000 0.524 57 A N 2.092 124.914 122.820 0.004 0.000 2.445 57 A HA 0.519 4.841 4.320 0.003 0.000 0.242 57 A C 0.645 178.318 177.584 0.147 0.000 1.075 57 A CA 0.146 52.214 52.037 0.052 0.000 0.777 57 A CB -0.040 18.933 19.000 -0.045 0.000 1.013 57 A HN 0.646 nan 8.150 nan 0.000 0.493 58 T N -0.398 114.287 114.554 0.219 0.000 2.912 58 T HA 0.560 4.912 4.350 0.003 0.000 0.288 58 T C 0.239 175.124 174.700 0.308 0.000 1.030 58 T CA -0.630 61.610 62.100 0.233 0.000 1.020 58 T CB 1.130 70.073 68.868 0.123 0.000 1.056 58 T HN 0.875 nan 8.240 nan 0.000 0.480 59 L N 0.046 121.363 121.223 0.157 0.000 3.036 59 L HA 0.542 4.883 4.340 0.003 0.000 0.237 59 L C -0.069 176.741 176.870 -0.099 0.000 1.319 59 L CA -1.002 53.765 54.840 -0.122 0.000 1.112 59 L CB -0.579 41.303 42.059 -0.294 0.000 1.480 59 L HN 0.337 nan 8.230 nan 0.000 0.506 60 V N 3.360 123.262 119.914 -0.021 0.000 2.644 60 V HA -0.123 3.998 4.120 0.003 0.000 0.305 60 V C 0.966 177.033 176.094 -0.046 0.000 1.053 60 V CA 0.975 63.263 62.300 -0.019 0.000 1.186 60 V CB 0.163 31.991 31.823 0.009 0.000 0.895 60 V HN 0.976 nan 8.190 nan 0.000 0.490 61 D N 3.649 124.023 120.400 -0.043 0.000 2.686 61 D HA -0.257 4.385 4.640 0.003 0.000 0.235 61 D C 0.317 176.572 176.300 -0.074 0.000 1.160 61 D CA 1.011 54.984 54.000 -0.045 0.000 0.645 61 D CB -1.273 39.511 40.800 -0.025 0.000 1.039 61 D HN 1.010 nan 8.370 nan 0.000 0.423 62 E N -1.977 118.155 120.200 -0.113 0.000 2.199 62 E HA -0.209 4.142 4.350 0.003 0.000 0.208 62 E C -1.020 175.455 176.600 -0.209 0.000 1.310 62 E CA 1.170 57.469 56.400 -0.168 0.000 0.709 62 E CB -1.069 28.569 29.700 -0.102 0.000 1.127 62 E HN 0.546 nan 8.360 nan 0.000 0.354 63 V N -0.162 119.592 119.914 -0.266 0.000 3.069 63 V HA 0.690 4.812 4.120 0.003 0.000 0.312 63 V C -0.357 175.564 176.094 -0.287 0.000 1.369 63 V CA -0.708 61.476 62.300 -0.194 0.000 1.047 63 V CB 1.569 33.368 31.823 -0.040 0.000 1.098 63 V HN 0.173 nan 8.190 nan 0.000 0.473 64 F N 0.410 120.392 119.950 0.053 0.000 2.573 64 F HA 0.702 5.232 4.527 0.004 0.000 0.316 64 F C -0.078 175.758 175.800 0.059 0.000 1.148 64 F CA -0.599 57.434 58.000 0.056 0.000 0.940 64 F CB 2.201 41.238 39.000 0.063 0.000 1.214 64 F HN 0.197 nan 8.300 nan 0.000 0.448 65 R N 4.092 124.777 120.500 0.309 0.000 2.628 65 R HA 0.647 4.989 4.340 0.003 0.000 0.288 65 R C -1.327 175.059 176.300 0.144 0.000 0.980 65 R CA -0.808 55.403 56.100 0.185 0.000 0.891 65 R CB 2.620 33.000 30.300 0.134 0.000 1.188 65 R HN 0.546 nan 8.270 nan 0.000 0.450 66 I N 3.432 124.079 120.570 0.129 0.000 2.388 66 I HA 0.344 4.516 4.170 0.003 0.000 0.281 66 I C 0.914 177.098 176.117 0.112 0.000 1.046 66 I CA -0.176 61.193 61.300 0.115 0.000 1.187 66 I CB 1.078 39.173 38.000 0.159 0.000 1.351 66 I HN 0.955 nan 8.210 nan 0.000 0.472 67 G N 5.859 114.708 108.800 0.083 0.000 2.527 67 G HA2 -0.312 3.650 3.960 0.003 0.000 0.268 67 G HA3 -0.312 3.650 3.960 0.003 0.000 0.268 67 G C 0.439 175.381 174.900 0.070 0.000 1.175 67 G CA 0.059 45.200 45.100 0.069 0.000 0.962 67 G HN 0.580 nan 8.290 nan 0.000 0.560 68 N N 0.499 119.237 118.700 0.063 0.000 2.362 68 N HA 0.273 5.014 4.740 0.003 0.000 0.204 68 N C 0.120 175.666 175.510 0.059 0.000 1.166 68 N CA 0.547 53.629 53.050 0.053 0.000 0.831 68 N CB 0.564 39.074 38.487 0.038 0.000 1.008 68 N HN 0.439 nan 8.380 nan 0.000 0.472 69 V N 1.412 121.374 119.914 0.080 0.000 2.370 69 V HA 0.157 4.278 4.120 0.003 0.000 0.279 69 V C 0.168 176.328 176.094 0.111 0.000 1.029 69 V CA -0.871 61.478 62.300 0.082 0.000 0.870 69 V CB 1.478 33.350 31.823 0.082 0.000 0.984 69 V HN 0.120 nan 8.190 nan 0.000 0.451 70 E N 5.609 125.879 120.200 0.117 0.000 2.223 70 E HA 0.457 4.809 4.350 0.003 0.000 0.282 70 E C -0.592 176.123 176.600 0.191 0.000 1.046 70 E CA -0.259 56.233 56.400 0.153 0.000 0.857 70 E CB 1.170 30.951 29.700 0.134 0.000 1.055 70 E HN 0.669 nan 8.360 nan 0.000 0.409 71 I N -0.199 120.487 120.570 0.192 0.000 2.436 71 I HA 0.362 4.534 4.170 0.003 0.000 0.289 71 I C 0.460 176.670 176.117 0.156 0.000 1.010 71 I CA -0.358 61.024 61.300 0.136 0.000 1.098 71 I CB 2.001 40.044 38.000 0.073 0.000 1.266 71 I HN 0.453 nan 8.210 nan 0.000 0.434 72 S N 3.896 119.643 115.700 0.079 0.000 3.049 72 S HA 0.321 4.793 4.470 0.003 0.000 0.182 72 S C 0.448 175.091 174.600 0.073 0.000 0.725 72 S CA -0.317 57.950 58.200 0.112 0.000 0.811 72 S CB -0.458 62.789 63.200 0.078 0.000 0.801 72 S HN 0.756 nan 8.310 nan 0.000 0.627 73 Q N 1.802 121.606 119.800 0.006 0.000 2.293 73 Q HA 0.610 4.952 4.340 0.003 0.000 0.251 73 Q C -0.587 175.368 176.000 -0.075 0.000 0.930 73 Q CA -0.587 55.211 55.803 -0.010 0.000 0.893 73 Q CB 1.696 30.482 28.738 0.081 0.000 1.215 73 Q HN 0.609 nan 8.270 nan 0.000 0.425 74 V N -1.832 118.025 119.914 -0.096 0.000 3.120 74 V HA 0.758 4.879 4.120 0.003 0.000 0.303 74 V C -0.555 175.512 176.094 -0.046 0.000 1.238 74 V CA -0.870 61.396 62.300 -0.056 0.000 1.008 74 V CB 1.915 33.708 31.823 -0.050 0.000 1.064 74 V HN 0.924 nan 8.190 nan 0.000 0.434 75 T N 1.234 115.808 114.554 0.034 0.000 2.942 75 T HA 0.925 5.276 4.350 0.003 0.000 0.289 75 T C -0.359 174.374 174.700 0.054 0.000 1.044 75 T CA -0.324 61.795 62.100 0.031 0.000 1.023 75 T CB 1.906 70.833 68.868 0.099 0.000 1.123 75 T HN 2.084 nan 8.240 nan 0.000 0.512 76 I N -1.861 118.639 120.570 -0.116 0.000 2.882 76 I HA 0.772 4.944 4.170 0.003 0.000 0.298 76 I C -2.003 173.898 176.117 -0.359 0.000 1.462 76 I CA -1.400 59.803 61.300 -0.162 0.000 1.000 76 I CB 1.927 39.908 38.000 -0.032 0.000 1.340 76 I HN 0.525 nan 8.210 nan 0.000 0.462 77 V N 3.393 123.075 119.914 -0.387 0.000 2.769 77 V HA 1.034 5.156 4.120 0.003 0.000 0.312 77 V C 0.419 176.524 176.094 0.018 0.000 1.061 77 V CA 0.180 62.377 62.300 -0.170 0.000 0.931 77 V CB 1.459 33.226 31.823 -0.093 0.000 1.010 77 V HN 1.206 nan 8.190 nan 0.000 0.433 78 G N 2.344 111.138 108.800 -0.009 0.000 2.495 78 G HA2 0.538 4.500 3.960 0.003 0.000 0.294 78 G HA3 0.538 4.500 3.960 0.003 0.000 0.294 78 G C -1.946 172.671 174.900 -0.472 0.000 1.397 78 G CA -0.604 44.429 45.100 -0.113 0.000 0.790 78 G HN 0.690 nan 8.290 nan 0.000 0.486 79 I N 0.046 120.210 120.570 -0.678 0.000 2.437 79 I HA 0.576 4.748 4.170 0.003 0.000 0.298 79 I C -0.455 175.422 176.117 -0.400 0.000 0.984 79 I CA -1.196 59.590 61.300 -0.857 0.000 1.214 79 I CB 1.328 38.689 38.000 -1.064 0.000 1.365 79 I HN 0.367 nan 8.210 nan 0.000 0.469 80 I N 7.835 128.211 120.570 -0.322 0.000 2.379 80 I HA 0.177 4.349 4.170 0.003 0.000 0.290 80 I C 1.105 177.163 176.117 -0.099 0.000 1.063 80 I CA 0.051 61.248 61.300 -0.172 0.000 1.351 80 I CB 0.387 38.285 38.000 -0.171 0.000 1.410 80 I HN 0.573 nan 8.210 nan 0.000 0.505 81 R N 3.810 124.291 120.500 -0.032 0.000 2.175 81 R HA 0.207 4.548 4.340 0.003 0.000 0.202 81 R C 0.330 176.682 176.300 0.087 0.000 1.018 81 R CA 0.478 56.581 56.100 0.006 0.000 1.029 81 R CB 0.057 30.366 30.300 0.015 0.000 0.959 81 R HN 0.544 nan 8.270 nan 0.000 0.480 82 H N -0.754 118.329 119.070 0.023 0.000 2.974 82 H HA 0.569 5.126 4.556 0.001 0.000 0.366 82 H C -1.826 173.554 175.328 0.088 0.000 1.155 82 H CA -0.649 55.421 56.048 0.036 0.000 1.186 82 H CB 2.304 32.074 29.762 0.013 0.000 1.799 82 H HN 0.062 nan 8.280 nan 0.000 0.541 83 A N 4.182 126.988 122.820 -0.025 0.000 2.408 83 A HA 0.498 4.819 4.320 0.003 0.000 0.295 83 A C -0.965 176.557 177.584 -0.102 0.000 1.040 83 A CA -0.655 51.384 52.037 0.003 0.000 0.707 83 A CB 1.586 20.633 19.000 0.077 0.000 1.235 83 A HN 0.695 nan 8.150 nan 0.000 0.418 84 E N 1.405 121.564 120.200 -0.068 0.000 2.266 84 E HA 0.323 4.675 4.350 0.003 0.000 0.268 84 E C 0.023 176.546 176.600 -0.128 0.000 0.879 84 E CA -0.615 55.767 56.400 -0.031 0.000 0.762 84 E CB 2.290 32.041 29.700 0.085 0.000 1.199 84 E HN 0.668 nan 8.360 nan 0.000 0.422 85 K N 1.794 122.139 120.400 -0.092 0.000 2.103 85 K HA 0.032 4.354 4.320 0.003 0.000 0.204 85 K C 0.687 177.250 176.600 -0.063 0.000 1.052 85 K CA 1.081 57.314 56.287 -0.091 0.000 0.945 85 K CB -0.015 32.450 32.500 -0.059 0.000 0.722 85 K HN 0.686 nan 8.250 nan 0.000 0.443 86 A N 0.260 123.058 122.820 -0.037 0.000 6.226 86 A HA -0.207 4.115 4.320 0.003 0.000 0.254 86 A C -1.931 175.647 177.584 -0.010 0.000 2.160 86 A CA 0.791 52.816 52.037 -0.020 0.000 0.705 86 A CB -1.735 17.251 19.000 -0.024 0.000 1.036 86 A HN 0.346 nan 8.150 nan 0.000 0.366 87 P HA 0.203 nan 4.420 nan 0.000 0.326 87 P C 0.801 178.121 177.300 0.033 0.000 1.190 87 P CA 1.560 64.667 63.100 0.012 0.000 1.076 87 P CB 0.826 32.532 31.700 0.010 0.000 1.454 88 T N -0.444 114.137 114.554 0.044 0.000 3.022 88 T HA 0.205 4.557 4.350 0.003 0.000 0.250 88 T C 0.136 174.927 174.700 0.150 0.000 1.060 88 T CA 0.448 62.601 62.100 0.088 0.000 1.013 88 T CB -0.431 68.469 68.868 0.053 0.000 0.982 88 T HN 0.279 nan 8.240 nan 0.000 0.508 89 N N -0.098 118.653 118.700 0.085 0.000 3.545 89 N HA 0.228 4.970 4.740 0.003 0.000 0.227 89 N C -1.538 173.965 175.510 -0.012 0.000 1.380 89 N CA -0.881 52.220 53.050 0.086 0.000 0.892 89 N CB 0.100 38.668 38.487 0.134 0.000 1.441 89 N HN 0.105 nan 8.380 nan 0.000 0.497 90 I N -0.153 120.378 120.570 -0.065 0.000 2.499 90 I HA 0.564 4.736 4.170 0.003 0.000 0.296 90 I C -0.396 175.579 176.117 -0.237 0.000 0.992 90 I CA -1.340 59.826 61.300 -0.223 0.000 1.297 90 I CB 1.541 39.288 38.000 -0.423 0.000 1.410 90 I HN 0.261 nan 8.210 nan 0.000 0.507 91 V N 5.910 125.648 119.914 -0.293 0.000 2.340 91 V HA 0.290 4.411 4.120 0.003 0.000 0.277 91 V C -0.916 175.106 176.094 -0.121 0.000 1.017 91 V CA -0.430 61.776 62.300 -0.156 0.000 0.820 91 V CB 0.765 32.553 31.823 -0.058 0.000 1.028 91 V HN 0.433 nan 8.190 nan 0.000 0.436 92 Y N 3.744 124.065 120.300 0.034 0.000 2.313 92 Y HA 0.449 5.000 4.550 0.001 0.000 0.332 92 Y C 0.894 176.805 175.900 0.017 0.000 1.071 92 Y CA -0.768 57.355 58.100 0.037 0.000 1.169 92 Y CB 1.216 39.675 38.460 -0.003 0.000 1.192 92 Y HN 0.314 nan 8.280 nan 0.000 0.487 93 K N 5.389 125.905 120.400 0.193 0.000 2.250 93 K HA 0.323 4.644 4.320 0.003 0.000 0.285 93 K C -0.604 176.031 176.600 0.058 0.000 1.097 93 K CA 0.028 56.365 56.287 0.084 0.000 0.913 93 K CB 0.685 33.216 32.500 0.052 0.000 1.179 93 K HN 0.691 nan 8.250 nan 0.000 0.462 94 I N 2.289 122.868 120.570 0.015 0.000 2.331 94 I HA 0.076 4.247 4.170 0.003 0.000 0.292 94 I C -0.001 176.080 176.117 -0.061 0.000 0.998 94 I CA -0.520 60.750 61.300 -0.050 0.000 1.267 94 I CB 1.323 39.279 38.000 -0.073 0.000 1.386 94 I HN 0.375 nan 8.210 nan 0.000 0.476 95 D N 5.135 125.478 120.400 -0.096 0.000 2.278 95 D HA 0.203 4.845 4.640 0.003 0.000 0.245 95 D C -0.209 176.051 176.300 -0.068 0.000 1.052 95 D CA -0.346 53.610 54.000 -0.073 0.000 0.834 95 D CB 1.453 42.209 40.800 -0.073 0.000 1.194 95 D HN 0.524 nan 8.370 nan 0.000 0.481 96 D N 3.135 123.536 120.400 0.001 0.000 2.538 96 D HA 0.086 4.728 4.640 0.003 0.000 0.231 96 D C 0.945 177.304 176.300 0.098 0.000 1.229 96 D CA -0.320 53.726 54.000 0.075 0.000 0.828 96 D CB 0.078 40.940 40.800 0.103 0.000 1.035 96 D HN 0.303 nan 8.370 nan 0.000 0.495 97 M N -0.089 119.545 119.600 0.057 0.000 2.842 97 M HA -0.255 4.227 4.480 0.003 0.000 0.161 97 M C 1.313 177.641 176.300 0.047 0.000 0.678 97 M CA 2.035 57.368 55.300 0.057 0.000 0.612 97 M CB -2.058 30.595 32.600 0.088 0.000 2.232 97 M HN 0.371 nan 8.290 nan 0.000 0.271 98 T N -2.359 112.223 114.554 0.048 0.000 3.160 98 T HA 0.613 4.965 4.350 0.003 0.000 0.257 98 T C 0.587 175.295 174.700 0.014 0.000 1.147 98 T CA 0.852 62.970 62.100 0.030 0.000 1.064 98 T CB -0.103 68.782 68.868 0.029 0.000 0.949 98 T HN 1.160 nan 8.240 nan 0.000 0.526 99 A N 0.035 122.861 122.820 0.011 0.000 2.410 99 A HA 0.753 5.074 4.320 0.003 0.000 0.300 99 A C -0.455 177.129 177.584 0.001 0.000 1.077 99 A CA -0.691 51.348 52.037 0.002 0.000 0.610 99 A CB -0.062 18.936 19.000 -0.003 0.000 1.371 99 A HN 0.865 nan 8.150 nan 0.000 0.510 100 A N 0.810 123.628 122.820 -0.004 0.000 2.448 100 A HA 0.611 4.933 4.320 0.003 0.000 0.239 100 A C -2.166 175.412 177.584 -0.010 0.000 1.080 100 A CA -0.677 51.356 52.037 -0.007 0.000 0.779 100 A CB -0.801 18.194 19.000 -0.008 0.000 1.026 100 A HN 0.588 nan 8.150 nan 0.000 0.499 101 P HA 0.070 nan 4.420 nan 0.000 0.268 101 P C -0.359 176.931 177.300 -0.015 0.000 1.204 101 P CA 0.383 63.473 63.100 -0.016 0.000 0.768 101 P CB 0.416 32.107 31.700 -0.015 0.000 0.842 102 M N 2.396 121.986 119.600 -0.017 0.000 2.288 102 M HA 0.154 4.635 4.480 0.003 0.000 0.334 102 M C 0.089 176.385 176.300 -0.006 0.000 1.150 102 M CA -0.343 54.947 55.300 -0.016 0.000 1.118 102 M CB 0.711 33.295 32.600 -0.025 0.000 1.501 102 M HN 0.254 nan 8.290 nan 0.000 0.462 103 D N 2.742 123.140 120.400 -0.003 0.000 2.277 103 D HA 0.348 4.990 4.640 0.003 0.000 0.249 103 D C -0.750 175.559 176.300 0.016 0.000 1.134 103 D CA 0.033 54.039 54.000 0.010 0.000 0.863 103 D CB 1.187 41.991 40.800 0.008 0.000 1.143 103 D HN 0.390 nan 8.370 nan 0.000 0.458 104 V N 0.596 120.541 119.914 0.053 0.000 2.483 104 V HA 0.691 4.813 4.120 0.003 0.000 0.297 104 V C -0.704 175.457 176.094 0.112 0.000 1.027 104 V CA -1.010 61.326 62.300 0.059 0.000 0.855 104 V CB 1.733 33.589 31.823 0.055 0.000 0.995 104 V HN 0.516 nan 8.190 nan 0.000 0.424 105 R N 4.049 124.586 120.500 0.062 0.000 2.670 105 R HA 0.833 5.174 4.340 0.003 0.000 0.289 105 R C -0.939 175.414 176.300 0.087 0.000 0.965 105 R CA -0.828 55.306 56.100 0.058 0.000 0.899 105 R CB 2.069 32.381 30.300 0.020 0.000 1.173 105 R HN 0.903 nan 8.270 nan 0.000 0.456 106 Q N 1.513 121.380 119.800 0.111 0.000 2.397 106 Q HA 0.312 4.654 4.340 0.003 0.000 0.275 106 Q C -1.434 174.674 176.000 0.180 0.000 1.090 106 Q CA -1.126 54.772 55.803 0.157 0.000 0.809 106 Q CB 1.621 30.452 28.738 0.155 0.000 1.362 106 Q HN 0.697 nan 8.270 nan 0.000 0.431 107 W N 3.837 125.163 121.300 0.043 0.000 2.308 107 W HA 0.433 5.094 4.660 0.002 0.000 0.324 107 W C -1.306 175.228 176.519 0.026 0.000 1.387 107 W CA -0.406 56.955 57.345 0.027 0.000 1.250 107 W CB 0.667 30.149 29.460 0.037 0.000 1.257 107 W HN 0.579 nan 8.180 nan 0.000 0.554 108 V N 6.336 126.197 119.914 -0.088 0.000 3.177 108 V HA 0.563 4.684 4.120 0.003 0.000 0.319 108 V C -1.067 174.885 176.094 -0.237 0.000 1.125 108 V CA -0.647 61.508 62.300 -0.241 0.000 1.029 108 V CB 2.067 33.843 31.823 -0.079 0.000 1.119 108 V HN 0.517 nan 8.190 nan 0.000 0.452 109 D N 0.678 120.968 120.400 -0.182 0.000 2.575 109 D HA 0.680 5.321 4.640 0.003 0.000 0.236 109 D C -0.926 175.366 176.300 -0.013 0.000 1.075 109 D CA 0.086 54.051 54.000 -0.058 0.000 0.860 109 D CB 2.027 42.759 40.800 -0.114 0.000 1.475 109 D HN 0.803 nan 8.370 nan 0.000 0.474 110 T N -1.099 113.474 114.554 0.032 0.000 3.201 110 T HA 0.609 4.960 4.350 0.003 0.000 0.338 110 T C -1.087 173.629 174.700 0.027 0.000 1.095 110 T CA -0.930 61.183 62.100 0.022 0.000 1.426 110 T CB 0.144 69.028 68.868 0.028 0.000 0.956 110 T HN 0.400 nan 8.240 nan 0.000 0.551 118 T N -1.402 113.144 114.554 -0.012 0.000 3.364 118 T HA 0.348 4.700 4.350 0.003 0.000 0.323 118 T C 0.117 174.843 174.700 0.044 0.000 1.323 118 T CA -0.432 61.673 62.100 0.007 0.000 1.073 118 T CB -0.092 68.778 68.868 0.003 0.000 1.150 118 T HN 0.094 nan 8.240 nan 0.000 0.727 119 V N 4.566 124.507 119.914 0.046 0.000 2.461 119 V HA 0.172 4.294 4.120 0.003 0.000 0.275 119 V C 0.607 176.801 176.094 0.168 0.000 1.047 119 V CA -0.614 61.756 62.300 0.116 0.000 0.955 119 V CB 1.242 33.078 31.823 0.020 0.000 0.988 119 V HN 0.747 nan 8.190 nan 0.000 0.471 120 V N 10.174 130.254 119.914 0.277 0.000 2.493 120 V HA 0.080 4.201 4.120 0.003 0.000 0.292 120 V C -1.706 174.452 176.094 0.106 0.000 1.016 120 V CA -0.992 61.364 62.300 0.092 0.000 1.097 120 V CB 0.501 32.251 31.823 -0.120 0.000 0.947 120 V HN 0.814 nan 8.190 nan 0.000 0.479 121 P HA 0.200 nan 4.420 nan 0.000 0.270 121 P C -2.601 174.695 177.300 -0.007 0.000 1.227 121 P CA -1.148 61.960 63.100 0.014 0.000 0.788 121 P CB -0.172 31.524 31.700 -0.006 0.000 0.926 122 P HA 0.144 nan 4.420 nan 0.000 0.274 122 P C -0.389 176.874 177.300 -0.062 0.000 1.256 122 P CA 0.060 63.135 63.100 -0.041 0.000 0.795 122 P CB 0.110 31.782 31.700 -0.047 0.000 1.038 123 E N -2.508 117.636 120.200 -0.092 0.000 2.868 123 E HA -0.170 4.182 4.350 0.003 0.000 0.278 123 E C -0.588 175.949 176.600 -0.105 0.000 1.009 123 E CA 0.955 57.295 56.400 -0.099 0.000 0.856 123 E CB -1.752 27.918 29.700 -0.050 0.000 1.428 123 E HN 0.502 nan 8.360 nan 0.000 0.423 124 T N -1.412 113.048 114.554 -0.157 0.000 2.840 124 T HA 0.504 4.856 4.350 0.003 0.000 0.287 124 T C -0.355 174.216 174.700 -0.216 0.000 0.991 124 T CA -0.679 61.350 62.100 -0.118 0.000 0.964 124 T CB 0.532 69.358 68.868 -0.070 0.000 0.954 124 T HN 0.129 nan 8.240 nan 0.000 0.438 125 Y N 3.186 123.408 120.300 -0.130 0.000 2.597 125 Y HA 0.425 4.975 4.550 0.001 0.000 0.336 125 Y C 0.839 176.664 175.900 -0.124 0.000 1.216 125 Y CA 0.449 58.461 58.100 -0.147 0.000 1.463 125 Y CB 0.783 39.138 38.460 -0.175 0.000 1.303 125 Y HN 0.729 nan 8.280 nan 0.000 0.576 126 V N 1.193 121.078 119.914 -0.049 0.000 2.969 126 V HA 0.532 4.654 4.120 0.003 0.000 0.304 126 V C -0.915 175.136 176.094 -0.071 0.000 1.192 126 V CA -1.572 60.682 62.300 -0.076 0.000 0.962 126 V CB 1.715 33.427 31.823 -0.186 0.000 1.045 126 V HN 0.708 nan 8.190 nan 0.000 0.428 127 K N 2.321 122.685 120.400 -0.060 0.000 2.127 127 K HA 0.869 5.190 4.320 0.003 0.000 0.240 127 K C -1.364 175.175 176.600 -0.102 0.000 1.024 127 K CA -0.577 55.652 56.287 -0.097 0.000 0.918 127 K CB 1.913 34.374 32.500 -0.065 0.000 1.108 127 K HN 0.784 nan 8.250 nan 0.000 0.485 128 V N 1.393 121.243 119.914 -0.107 0.000 2.653 128 V HA 0.435 4.556 4.120 0.003 0.000 0.298 128 V C -1.017 175.034 176.094 -0.072 0.000 1.097 128 V CA -0.943 61.305 62.300 -0.086 0.000 0.908 128 V CB 1.295 33.054 31.823 -0.106 0.000 1.024 128 V HN 0.965 nan 8.190 nan 0.000 0.435 129 A N 3.124 125.926 122.820 -0.030 0.000 2.295 129 A HA 1.063 5.384 4.320 0.003 0.000 0.318 129 A C 0.463 177.932 177.584 -0.191 0.000 1.134 129 A CA 0.248 52.268 52.037 -0.028 0.000 0.827 129 A CB 1.614 20.681 19.000 0.112 0.000 1.136 129 A HN 1.963 nan 8.150 nan 0.000 0.493 130 G N 0.157 108.642 108.800 -0.524 0.000 2.345 130 G HA2 0.479 4.441 3.960 0.003 0.000 0.285 130 G HA3 0.479 4.441 3.960 0.003 0.000 0.285 130 G C -1.191 173.174 174.900 -0.893 0.000 1.297 130 G CA -0.219 44.229 45.100 -1.086 0.000 0.875 130 G HN 1.752 nan 8.290 nan 0.000 0.506 131 H N -1.161 117.504 119.070 -0.674 0.000 2.821 131 H HA 0.760 5.318 4.556 0.003 0.000 0.373 131 H C -1.410 173.828 175.328 -0.151 0.000 1.165 131 H CA -0.968 54.889 56.048 -0.319 0.000 1.154 131 H CB 2.011 31.685 29.762 -0.147 0.000 1.765 131 H HN 0.719 nan 8.280 nan 0.000 0.549 132 L N 1.900 123.072 121.223 -0.085 0.000 2.331 132 L HA 0.335 4.677 4.340 0.003 0.000 0.278 132 L C 0.064 176.973 176.870 0.066 0.000 1.106 132 L CA -0.059 54.685 54.840 -0.161 0.000 0.824 132 L CB 0.381 42.194 42.059 -0.409 0.000 1.142 132 L HN 0.595 nan 8.230 nan 0.000 0.443 133 R N 3.609 124.137 120.500 0.047 0.000 2.435 133 R HA 0.308 4.649 4.340 0.003 0.000 0.308 133 R C -1.232 175.234 176.300 0.277 0.000 0.975 133 R CA -0.287 55.956 56.100 0.237 0.000 0.867 133 R CB 1.692 32.062 30.300 0.116 0.000 1.171 133 R HN 0.741 nan 8.270 nan 0.000 0.470 134 S N 4.599 120.595 115.700 0.494 0.000 2.475 134 S HA 0.550 5.021 4.470 0.003 0.000 0.281 134 S C -1.056 173.748 174.600 0.341 0.000 1.198 134 S CA -0.382 58.066 58.200 0.414 0.000 1.063 134 S CB 0.209 63.759 63.200 0.583 0.000 0.972 134 S HN 0.438 nan 8.310 nan 0.000 0.486 135 F N 5.278 125.289 119.950 0.102 0.000 2.722 135 F HA 0.369 4.898 4.527 0.002 0.000 0.336 135 F C 0.035 175.861 175.800 0.043 0.000 1.216 135 F CA -0.483 57.555 58.000 0.063 0.000 1.065 135 F CB 0.917 39.948 39.000 0.053 0.000 1.325 135 F HN 0.632 nan 8.300 nan 0.000 0.524 136 Q N 4.385 123.739 119.800 -0.743 0.000 2.429 136 Q HA -0.324 4.018 4.340 0.003 0.000 0.232 136 Q C 0.735 176.557 176.000 -0.297 0.000 0.724 136 Q CA 1.456 56.866 55.803 -0.656 0.000 1.287 136 Q CB -2.019 26.176 28.738 -0.905 0.000 1.429 136 Q HN 1.151 nan 8.270 nan 0.000 0.721 137 N N -1.304 117.294 118.700 -0.170 0.000 2.941 137 N HA -0.201 4.540 4.740 0.003 0.000 0.201 137 N C -0.471 175.028 175.510 -0.018 0.000 0.944 137 N CA 1.479 54.499 53.050 -0.051 0.000 1.027 137 N CB -0.188 38.268 38.487 -0.051 0.000 0.992 137 N HN 0.148 nan 8.380 nan 0.000 0.585 138 K N 1.720 122.088 120.400 -0.054 0.000 2.180 138 K HA 0.287 4.609 4.320 0.003 0.000 0.251 138 K C -0.160 176.471 176.600 0.052 0.000 1.014 138 K CA 0.542 56.825 56.287 -0.006 0.000 0.913 138 K CB 0.554 33.047 32.500 -0.011 0.000 1.008 138 K HN 0.130 nan 8.250 nan 0.000 0.490 139 K N 0.548 120.971 120.400 0.040 0.000 2.324 139 K HA 0.523 4.845 4.320 0.003 0.000 0.253 139 K C -0.822 175.791 176.600 0.021 0.000 0.932 139 K CA -0.613 55.695 56.287 0.035 0.000 0.799 139 K CB 2.046 34.534 32.500 -0.020 0.000 1.154 139 K HN 0.472 nan 8.250 nan 0.000 0.425 140 S N 1.372 117.086 115.700 0.024 0.000 2.667 140 S HA 0.525 4.997 4.470 0.003 0.000 0.292 140 S C -1.591 172.978 174.600 -0.051 0.000 1.126 140 S CA -0.787 57.415 58.200 0.003 0.000 0.881 140 S CB 1.417 64.640 63.200 0.037 0.000 1.132 140 S HN 0.350 nan 8.310 nan 0.000 0.492 141 L N 2.018 123.201 121.223 -0.067 0.000 2.322 141 L HA 0.643 4.984 4.340 0.003 0.000 0.281 141 L C -1.205 175.577 176.870 -0.146 0.000 1.014 141 L CA -0.487 54.276 54.840 -0.128 0.000 0.815 141 L CB 1.554 43.547 42.059 -0.110 0.000 1.247 141 L HN 0.478 nan 8.230 nan 0.000 0.421 142 V N 4.633 124.378 119.914 -0.282 0.000 2.370 142 V HA 0.581 4.703 4.120 0.003 0.000 0.279 142 V C 0.424 176.366 176.094 -0.253 0.000 1.029 142 V CA -0.689 61.454 62.300 -0.263 0.000 0.870 142 V CB 1.240 32.808 31.823 -0.425 0.000 0.984 142 V HN 0.901 nan 8.190 nan 0.000 0.451 143 A N 5.176 127.960 122.820 -0.060 0.000 2.666 143 A HA 0.478 4.800 4.320 0.003 0.000 0.312 143 A C 0.903 178.590 177.584 0.172 0.000 1.471 143 A CA -0.284 51.750 52.037 -0.006 0.000 1.134 143 A CB -0.480 18.552 19.000 0.053 0.000 1.129 143 A HN 0.816 nan 8.150 nan 0.000 0.539 144 F N 1.271 121.268 119.950 0.079 0.000 2.027 144 F HA -0.168 4.361 4.527 0.004 0.000 0.297 144 F C 1.598 177.434 175.800 0.061 0.000 1.129 144 F CA 1.399 59.457 58.000 0.096 0.000 1.195 144 F CB 0.103 39.157 39.000 0.089 0.000 0.960 144 F HN 0.438 nan 8.300 nan 0.000 0.485 145 K N -0.680 119.867 120.400 0.244 0.000 2.409 145 K HA 0.645 4.966 4.320 0.003 0.000 0.252 145 K C -1.251 175.379 176.600 0.049 0.000 1.036 145 K CA -0.654 55.708 56.287 0.125 0.000 0.871 145 K CB 2.374 34.943 32.500 0.114 0.000 1.374 145 K HN -0.102 nan 8.250 nan 0.000 0.459 146 I N 3.110 123.690 120.570 0.016 0.000 2.700 146 I HA 0.168 4.339 4.170 0.003 0.000 0.272 146 I C -1.317 174.768 176.117 -0.052 0.000 1.293 146 I CA -0.349 60.925 61.300 -0.043 0.000 0.989 146 I CB 1.293 39.244 38.000 -0.081 0.000 1.301 146 I HN 0.464 nan 8.210 nan 0.000 0.525 147 M N 6.043 125.620 119.600 -0.038 0.000 2.193 147 M HA 0.333 4.815 4.480 0.003 0.000 0.342 147 M C -2.398 173.877 176.300 -0.041 0.000 1.413 147 M CA -1.177 54.107 55.300 -0.028 0.000 1.191 147 M CB -0.131 32.465 32.600 -0.006 0.000 1.633 147 M HN 0.046 nan 8.290 nan 0.000 0.458 148 P HA 0.041 nan 4.420 nan 0.000 0.269 148 P C -0.732 176.564 177.300 -0.007 0.000 1.217 148 P CA -0.135 62.938 63.100 -0.046 0.000 0.783 148 P CB 0.493 32.166 31.700 -0.044 0.000 0.898 149 L N 2.608 123.844 121.223 0.021 0.000 2.315 149 L HA 0.084 4.426 4.340 0.003 0.000 0.283 149 L C 1.770 178.661 176.870 0.035 0.000 1.089 149 L CA 0.139 55.008 54.840 0.047 0.000 0.833 149 L CB 0.415 42.533 42.059 0.097 0.000 1.170 149 L HN 0.572 nan 8.230 nan 0.000 0.442 150 E N 1.852 122.069 120.200 0.028 0.000 2.011 150 E HA -0.096 4.255 4.350 0.003 0.000 0.191 150 E C 0.015 176.628 176.600 0.021 0.000 0.980 150 E CA 0.244 56.656 56.400 0.020 0.000 0.814 150 E CB 0.069 29.780 29.700 0.018 0.000 0.775 150 E HN 0.477 nan 8.360 nan 0.000 0.454 151 D N -0.240 120.176 120.400 0.027 0.000 2.373 151 D HA 0.102 4.744 4.640 0.003 0.000 0.227 151 D C 0.115 176.439 176.300 0.040 0.000 1.091 151 D CA -0.442 53.574 54.000 0.026 0.000 0.840 151 D CB 1.410 42.224 40.800 0.024 0.000 1.060 151 D HN -0.021 nan 8.370 nan 0.000 0.502 152 M N 3.211 122.830 119.600 0.032 0.000 2.706 152 M HA -0.001 4.481 4.480 0.003 0.000 0.251 152 M C 1.058 177.424 176.300 0.110 0.000 1.070 152 M CA 0.623 55.953 55.300 0.051 0.000 1.073 152 M CB -0.362 32.233 32.600 -0.007 0.000 1.449 152 M HN 0.359 nan 8.290 nan 0.000 0.531 153 N N -0.263 118.470 118.700 0.056 0.000 2.396 153 N HA -0.144 4.598 4.740 0.003 0.000 0.180 153 N C 1.513 177.034 175.510 0.020 0.000 1.028 153 N CA 0.793 53.857 53.050 0.024 0.000 0.893 153 N CB -0.014 38.475 38.487 0.004 0.000 0.967 153 N HN 0.601 nan 8.380 nan 0.000 0.440 154 E N 0.299 120.537 120.200 0.063 0.000 2.077 154 E HA -0.194 4.157 4.350 0.003 0.000 0.193 154 E C 1.806 178.478 176.600 0.121 0.000 0.989 154 E CA 0.877 57.325 56.400 0.079 0.000 0.800 154 E CB -0.169 29.582 29.700 0.086 0.000 0.746 154 E HN 0.317 nan 8.360 nan 0.000 0.452 155 F N 1.104 121.055 119.950 0.001 0.000 2.134 155 F HA -0.144 4.385 4.527 0.003 0.000 0.299 155 F C 2.084 177.904 175.800 0.034 0.000 1.097 155 F CA 1.917 59.926 58.000 0.015 0.000 1.264 155 F CB -0.902 38.026 39.000 -0.121 0.000 1.001 155 F HN -0.086 nan 8.300 nan 0.000 0.479 156 T N 0.210 114.308 114.554 -0.760 0.000 2.652 156 T HA -0.196 4.156 4.350 0.003 0.000 0.267 156 T C 1.827 176.298 174.700 -0.381 0.000 1.039 156 T CA 2.473 64.102 62.100 -0.785 0.000 1.153 156 T CB -0.830 67.804 68.868 -0.390 0.000 0.863 156 T HN 0.375 nan 8.240 nan 0.000 0.428 157 T N 0.593 115.034 114.554 -0.188 0.000 2.869 157 T HA -0.172 4.180 4.350 0.003 0.000 0.270 157 T C 1.696 176.354 174.700 -0.070 0.000 1.082 157 T CA 1.564 63.606 62.100 -0.096 0.000 1.123 157 T CB -0.405 68.443 68.868 -0.032 0.000 0.856 157 T HN 0.515 nan 8.240 nan 0.000 0.499 158 H N 0.893 119.905 119.070 -0.098 0.000 2.321 158 H HA 0.046 4.604 4.556 0.002 0.000 0.300 158 H C 2.021 177.326 175.328 -0.038 0.000 1.087 158 H CA 1.314 57.344 56.048 -0.029 0.000 1.319 158 H CB -0.556 29.229 29.762 0.039 0.000 1.379 158 H HN 0.285 nan 8.280 nan 0.000 0.501 159 I N -0.088 120.381 120.570 -0.168 0.000 2.113 159 I HA -0.342 3.830 4.170 0.003 0.000 0.242 159 I C 2.370 178.388 176.117 -0.165 0.000 1.064 159 I CA 1.527 62.732 61.300 -0.159 0.000 1.320 159 I CB -0.318 37.575 38.000 -0.178 0.000 1.028 159 I HN 0.262 nan 8.210 nan 0.000 0.406 160 L N -0.133 120.998 121.223 -0.153 0.000 2.042 160 L HA -0.246 4.096 4.340 0.003 0.000 0.210 160 L C 2.482 179.289 176.870 -0.105 0.000 1.076 160 L CA 1.557 56.331 54.840 -0.111 0.000 0.749 160 L CB -0.619 41.383 42.059 -0.094 0.000 0.893 160 L HN 0.295 nan 8.230 nan 0.000 0.432 161 E N -0.651 119.462 120.200 -0.145 0.000 2.107 161 E HA -0.153 4.199 4.350 0.003 0.000 0.191 161 E C 2.288 178.805 176.600 -0.138 0.000 0.982 161 E CA 1.119 57.441 56.400 -0.131 0.000 0.809 161 E CB -0.075 29.543 29.700 -0.138 0.000 0.756 161 E HN 0.286 nan 8.360 nan 0.000 0.459 162 V N 1.623 121.395 119.914 -0.237 0.000 2.287 162 V HA -0.277 3.845 4.120 0.003 0.000 0.248 162 V C 2.291 178.419 176.094 0.056 0.000 1.053 162 V CA 1.646 63.897 62.300 -0.081 0.000 1.027 162 V CB -0.417 31.328 31.823 -0.129 0.000 0.646 162 V HN 0.215 nan 8.190 nan 0.000 0.447 163 I N 0.403 120.960 120.570 -0.022 0.000 2.179 163 I HA -0.252 3.919 4.170 0.003 0.000 0.242 163 I C 2.554 178.687 176.117 0.026 0.000 1.088 163 I CA 1.817 63.118 61.300 0.002 0.000 1.357 163 I CB -0.550 37.432 38.000 -0.029 0.000 1.051 163 I HN 0.401 nan 8.210 nan 0.000 0.409 164 N N 1.178 119.877 118.700 -0.002 0.000 2.104 164 N HA -0.218 4.523 4.740 0.003 0.000 0.190 164 N C 1.939 177.457 175.510 0.013 0.000 1.024 164 N CA 1.694 54.744 53.050 0.000 0.000 0.853 164 N CB 0.045 38.523 38.487 -0.016 0.000 1.008 164 N HN 0.361 nan 8.380 nan 0.000 0.424 165 A N 1.526 124.354 122.820 0.014 0.000 1.859 165 A HA -0.186 4.135 4.320 0.003 0.000 0.217 165 A C 1.941 179.501 177.584 -0.039 0.000 1.198 165 A CA 1.417 53.439 52.037 -0.026 0.000 0.629 165 A CB -1.233 17.736 19.000 -0.051 0.000 0.830 165 A HN 0.540 nan 8.150 nan 0.000 0.446 166 H N -1.744 117.321 119.070 -0.008 0.000 2.524 166 H HA 0.012 4.570 4.556 0.004 0.000 0.282 166 H C 2.038 177.366 175.328 0.000 0.000 1.016 166 H CA 1.227 57.276 56.048 0.002 0.000 1.270 166 H CB -0.130 29.632 29.762 -0.001 0.000 1.394 166 H HN 0.535 nan 8.280 nan 0.000 0.568 167 M N 0.459 120.117 119.600 0.097 0.000 2.062 167 M HA -0.155 4.327 4.480 0.003 0.000 0.259 167 M C 2.302 178.619 176.300 0.028 0.000 1.076 167 M CA 1.271 56.601 55.300 0.050 0.000 1.122 167 M CB 0.013 32.630 32.600 0.029 0.000 1.312 167 M HN 0.009 nan 8.290 nan 0.000 0.412 168 V N 1.012 120.934 119.914 0.013 0.000 2.332 168 V HA -0.310 3.811 4.120 0.003 0.000 0.248 168 V C 2.318 178.409 176.094 -0.006 0.000 1.055 168 V CA 1.742 64.042 62.300 -0.000 0.000 1.038 168 V CB -0.958 30.860 31.823 -0.008 0.000 0.651 168 V HN 0.534 nan 8.190 nan 0.000 0.450 169 L N 1.057 122.272 121.223 -0.013 0.000 2.353 169 L HA -0.108 4.234 4.340 0.003 0.000 0.220 169 L C 1.897 178.768 176.870 0.002 0.000 1.133 169 L CA 1.493 56.319 54.840 -0.024 0.000 0.798 169 L CB -0.377 41.638 42.059 -0.074 0.000 0.922 169 L HN 0.564 nan 8.230 nan 0.000 0.445 170 S N -1.551 114.162 115.700 0.022 0.000 2.573 170 S HA 0.430 4.902 4.470 0.003 0.000 0.244 170 S C 0.557 175.167 174.600 0.017 0.000 0.984 170 S CA 0.176 58.394 58.200 0.030 0.000 1.001 170 S CB -0.047 63.182 63.200 0.047 0.000 0.788 170 S HN 0.376 nan 8.310 nan 0.000 0.456 171 K N 0.000 120.404 120.400 0.007 0.000 2.780 171 K HA 0.000 4.322 4.320 0.003 0.000 0.191 171 K CA 0.000 56.289 56.287 0.003 0.000 0.838 171 K CB 0.000 32.502 32.500 0.004 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543