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 2z76_1_B DATA FIRST_RESID 6 DATA SEQUENCE QSPALIASQS SWRCVQAHDR EGWLALMADD VVIEDPIGKS VTNPDGSGIK DATA SEQUENCE GKEAVGAFFD THIAANRLTV TCEETFPSSS PDEIAHILVL HSEFDGGFTS DATA SEQUENCE EVRGVFTYRV NKAGLITNMR GYWNLDMMTF G 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 6 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 6 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 7 S N 0.441 116.132 115.700 -0.015 0.000 2.584 7 S HA 0.241 4.710 4.470 -0.002 0.000 0.270 7 S C -1.887 172.700 174.600 -0.022 0.000 1.346 7 S CA -0.742 57.451 58.200 -0.013 0.000 1.018 7 S CB 0.559 63.756 63.200 -0.005 0.000 0.899 7 S HN 0.392 nan 8.310 nan 0.000 0.542 8 P HA -0.054 nan 4.420 nan 0.000 0.216 8 P C 1.497 178.781 177.300 -0.026 0.000 1.150 8 P CA 1.831 64.919 63.100 -0.020 0.000 0.837 8 P CB -0.250 31.445 31.700 -0.008 0.000 0.786 9 A N -0.686 122.127 122.820 -0.011 0.000 1.898 9 A HA -0.148 4.170 4.320 -0.002 0.000 0.216 9 A C 2.128 179.673 177.584 -0.064 0.000 1.181 9 A CA 1.348 53.382 52.037 -0.004 0.000 0.620 9 A CB -1.600 17.424 19.000 0.039 0.000 0.819 9 A HN 0.164 nan 8.150 nan 0.000 0.442 10 L N 0.039 121.227 121.223 -0.057 0.000 2.056 10 L HA -0.081 4.257 4.340 -0.002 0.000 0.207 10 L C 2.204 178.962 176.870 -0.187 0.000 1.078 10 L CA 1.637 56.424 54.840 -0.087 0.000 0.749 10 L CB -0.475 41.565 42.059 -0.031 0.000 0.901 10 L HN 0.431 nan 8.230 nan 0.000 0.433 11 I N -0.295 120.195 120.570 -0.134 0.000 2.099 11 I HA -0.355 3.814 4.170 -0.002 0.000 0.239 11 I C 2.640 178.638 176.117 -0.199 0.000 1.066 11 I CA 1.460 62.675 61.300 -0.142 0.000 1.324 11 I CB -0.763 37.187 38.000 -0.083 0.000 1.037 11 I HN 0.375 nan 8.210 nan 0.000 0.401 12 A N 0.849 123.570 122.820 -0.165 0.000 1.873 12 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 12 A C 2.511 179.909 177.584 -0.311 0.000 1.193 12 A CA 2.757 54.699 52.037 -0.157 0.000 0.629 12 A CB -1.097 17.863 19.000 -0.066 0.000 0.826 12 A HN 0.562 nan 8.150 nan 0.000 0.447 13 S N -0.462 114.907 115.700 -0.551 0.000 2.368 13 S HA -0.262 4.207 4.470 -0.002 0.000 0.225 13 S C 2.001 175.608 174.600 -1.654 0.000 1.030 13 S CA 1.478 58.975 58.200 -1.171 0.000 0.999 13 S CB -0.647 61.545 63.200 -1.680 0.000 0.844 13 S HN 0.685 nan 8.310 nan 0.000 0.459 14 Q N 1.068 120.087 119.800 -1.301 0.000 2.084 14 Q HA -0.028 4.310 4.340 -0.002 0.000 0.202 14 Q C 2.518 178.213 176.000 -0.509 0.000 0.978 14 Q CA 1.651 56.812 55.803 -1.071 0.000 0.844 14 Q CB -0.349 28.084 28.738 -0.508 0.000 0.898 14 Q HN 0.614 nan 8.270 nan 0.000 0.426 15 S N 0.432 115.931 115.700 -0.335 0.000 2.399 15 S HA -0.147 4.321 4.470 -0.002 0.000 0.231 15 S C 1.993 176.571 174.600 -0.037 0.000 1.022 15 S CA 1.053 59.175 58.200 -0.129 0.000 0.983 15 S CB -0.223 62.927 63.200 -0.082 0.000 0.803 15 S HN 0.298 nan 8.310 nan 0.000 0.480 16 S N 0.354 115.994 115.700 -0.100 0.000 2.356 16 S HA -0.114 4.354 4.470 -0.002 0.000 0.223 16 S C 1.600 176.350 174.600 0.250 0.000 1.032 16 S CA 1.273 59.600 58.200 0.213 0.000 1.005 16 S CB -0.387 62.970 63.200 0.260 0.000 0.867 16 S HN 0.696 nan 8.310 nan 0.000 0.449 17 W N 1.936 123.280 121.300 0.073 0.000 2.358 17 W HA 0.034 4.692 4.660 -0.003 0.000 0.303 17 W C 2.620 179.109 176.519 -0.050 0.000 1.208 17 W CA 0.567 57.898 57.345 -0.024 0.000 1.274 17 W CB -1.407 28.004 29.460 -0.082 0.000 1.138 17 W HN 0.402 nan 8.180 nan 0.000 0.515 18 R N 0.269 120.870 120.500 0.168 0.000 2.073 18 R HA -0.156 4.182 4.340 -0.002 0.000 0.234 18 R C 2.283 178.616 176.300 0.056 0.000 1.134 18 R CA 2.380 58.535 56.100 0.091 0.000 0.952 18 R CB -0.762 29.574 30.300 0.060 0.000 0.850 18 R HN 0.051 nan 8.270 nan 0.000 0.433 19 C N -0.150 119.193 119.300 0.072 0.000 2.429 19 C HA -0.047 4.412 4.460 -0.002 0.000 0.277 19 C C 2.682 177.640 174.990 -0.054 0.000 1.262 19 C CA 0.445 59.501 59.018 0.063 0.000 1.733 19 C CB -0.673 27.181 27.740 0.190 0.000 2.010 19 C HN 0.380 nan 8.230 nan 0.000 0.483 20 V N 0.436 120.216 119.914 -0.223 0.000 2.295 20 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 20 V C 2.515 178.410 176.094 -0.333 0.000 1.049 20 V CA 1.981 64.044 62.300 -0.395 0.000 1.024 20 V CB -0.788 30.739 31.823 -0.492 0.000 0.648 20 V HN 0.610 nan 8.190 nan 0.000 0.447 21 Q N -0.430 119.256 119.800 -0.190 0.000 2.170 21 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 21 Q C 2.097 178.025 176.000 -0.119 0.000 0.976 21 Q CA 1.626 57.331 55.803 -0.163 0.000 0.858 21 Q CB -0.295 28.410 28.738 -0.055 0.000 0.907 21 Q HN 0.667 nan 8.270 nan 0.000 0.433 22 A N -0.386 122.411 122.820 -0.038 0.000 2.251 22 A HA -0.003 4.316 4.320 -0.002 0.000 0.209 22 A C -0.433 177.264 177.584 0.188 0.000 1.187 22 A CA 0.156 52.239 52.037 0.077 0.000 0.823 22 A CB -0.366 18.677 19.000 0.072 0.000 0.846 22 A HN 0.515 nan 8.150 nan 0.000 0.486 23 H N -0.641 118.504 119.070 0.126 0.000 2.791 23 H HA -0.155 4.399 4.556 -0.002 0.000 0.302 23 H C -0.263 175.283 175.328 0.362 0.000 1.198 23 H CA 0.874 57.094 56.048 0.286 0.000 1.145 23 H CB -1.325 28.530 29.762 0.156 0.000 1.385 23 H HN 0.506 nan 8.280 nan 0.000 0.409 24 D N 0.332 120.886 120.400 0.257 0.000 2.483 24 D HA 0.102 4.741 4.640 -0.002 0.000 0.220 24 D C 1.433 177.697 176.300 -0.060 0.000 1.173 24 D CA -0.148 53.922 54.000 0.117 0.000 0.964 24 D CB 0.171 41.026 40.800 0.091 0.000 1.046 24 D HN 0.480 nan 8.370 nan 0.000 0.517 25 R N 2.258 122.585 120.500 -0.288 0.000 2.083 25 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 25 R C 1.097 177.250 176.300 -0.245 0.000 1.137 25 R CA 1.258 56.925 56.100 -0.722 0.000 0.951 25 R CB 0.310 30.253 30.300 -0.596 0.000 0.851 25 R HN 0.300 nan 8.270 nan 0.000 0.434 26 E N -0.715 119.424 120.200 -0.101 0.000 2.152 26 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 26 E C 1.871 178.470 176.600 -0.002 0.000 0.983 26 E CA 1.152 57.528 56.400 -0.040 0.000 0.818 26 E CB -0.409 29.280 29.700 -0.018 0.000 0.758 26 E HN 0.570 nan 8.360 nan 0.000 0.467 27 G N 0.323 109.139 108.800 0.027 0.000 2.421 27 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.216 27 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.216 27 G C 1.408 176.378 174.900 0.117 0.000 1.171 27 G CA 0.649 45.785 45.100 0.060 0.000 0.775 27 G HN 0.262 nan 8.290 nan 0.000 0.543 28 W N 1.534 122.789 121.300 -0.074 0.000 2.333 28 W HA -0.040 4.618 4.660 -0.003 0.000 0.316 28 W C 2.498 178.991 176.519 -0.044 0.000 1.215 28 W CA 1.370 58.687 57.345 -0.048 0.000 1.278 28 W CB -0.612 28.816 29.460 -0.054 0.000 1.154 28 W HN 0.123 nan 8.180 nan 0.000 0.486 29 L N 0.275 121.483 121.223 -0.025 0.000 2.191 29 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 29 L C 2.487 179.288 176.870 -0.115 0.000 1.103 29 L CA 1.183 55.933 54.840 -0.150 0.000 0.769 29 L CB -1.627 40.378 42.059 -0.088 0.000 0.908 29 L HN 0.048 nan 8.230 nan 0.000 0.438 30 A N 0.394 123.179 122.820 -0.057 0.000 2.070 30 A HA -0.091 4.227 4.320 -0.002 0.000 0.220 30 A C 2.171 179.722 177.584 -0.056 0.000 1.159 30 A CA 1.079 53.089 52.037 -0.044 0.000 0.656 30 A CB -0.520 18.470 19.000 -0.016 0.000 0.800 30 A HN 0.424 nan 8.150 nan 0.000 0.453 31 L N -0.495 120.683 121.223 -0.076 0.000 2.552 31 L HA 0.056 4.395 4.340 -0.002 0.000 0.227 31 L C 0.312 177.119 176.870 -0.106 0.000 1.146 31 L CA -0.043 54.750 54.840 -0.079 0.000 0.858 31 L CB -0.364 41.657 42.059 -0.063 0.000 0.969 31 L HN 0.345 nan 8.230 nan 0.000 0.451 32 M N 0.088 119.602 119.600 -0.143 0.000 2.404 32 M HA 0.438 4.917 4.480 -0.002 0.000 0.338 32 M C 0.205 176.447 176.300 -0.097 0.000 1.150 32 M CA -0.537 54.673 55.300 -0.151 0.000 1.016 32 M CB 1.378 33.837 32.600 -0.234 0.000 1.672 32 M HN -0.104 nan 8.290 nan 0.000 0.448 33 A N 1.648 124.422 122.820 -0.076 0.000 2.366 33 A HA 0.208 4.526 4.320 -0.002 0.000 0.249 33 A C 0.704 178.253 177.584 -0.058 0.000 1.084 33 A CA -0.313 51.691 52.037 -0.055 0.000 0.794 33 A CB 0.153 19.130 19.000 -0.040 0.000 1.034 33 A HN 0.867 nan 8.150 nan 0.000 0.491 34 D N 0.416 120.790 120.400 -0.043 0.000 2.263 34 D HA -0.132 4.506 4.640 -0.002 0.000 0.208 34 D C 0.602 176.880 176.300 -0.036 0.000 0.971 34 D CA 1.715 55.692 54.000 -0.038 0.000 0.867 34 D CB -0.011 40.774 40.800 -0.026 0.000 0.929 34 D HN 0.742 nan 8.370 nan 0.000 0.492 35 D N 0.264 120.644 120.400 -0.035 0.000 2.388 35 D HA -0.019 4.620 4.640 -0.002 0.000 0.221 35 D C 0.608 176.885 176.300 -0.039 0.000 1.133 35 D CA -0.424 53.557 54.000 -0.031 0.000 0.831 35 D CB -0.357 40.430 40.800 -0.023 0.000 0.962 35 D HN -0.087 nan 8.370 nan 0.000 0.502 36 V N 0.784 120.665 119.914 -0.055 0.000 2.694 36 V HA 0.076 4.195 4.120 -0.002 0.000 0.306 36 V C -0.328 175.727 176.094 -0.065 0.000 1.054 36 V CA 0.108 62.366 62.300 -0.070 0.000 1.161 36 V CB 1.083 32.840 31.823 -0.110 0.000 0.916 36 V HN 0.081 nan 8.190 nan 0.000 0.490 37 V N 8.294 128.170 119.914 -0.063 0.000 2.407 37 V HA 0.463 4.582 4.120 -0.002 0.000 0.291 37 V C -0.043 176.004 176.094 -0.078 0.000 1.018 37 V CA -0.455 61.807 62.300 -0.063 0.000 0.842 37 V CB 1.601 33.394 31.823 -0.051 0.000 0.996 37 V HN 0.704 nan 8.190 nan 0.000 0.426 38 I N 4.216 124.735 120.570 -0.086 0.000 2.328 38 I HA 0.405 4.574 4.170 -0.002 0.000 0.287 38 I C 0.087 176.149 176.117 -0.092 0.000 1.012 38 I CA -0.255 60.991 61.300 -0.090 0.000 1.195 38 I CB 1.367 39.308 38.000 -0.097 0.000 1.350 38 I HN 0.652 nan 8.210 nan 0.000 0.464 39 E N 4.983 125.124 120.200 -0.099 0.000 2.167 39 E HA 0.173 4.522 4.350 -0.002 0.000 0.247 39 E C -1.015 175.508 176.600 -0.129 0.000 0.961 39 E CA -0.291 56.031 56.400 -0.130 0.000 0.797 39 E CB 0.855 30.456 29.700 -0.165 0.000 1.182 39 E HN 0.346 nan 8.360 nan 0.000 0.437 40 D N 3.969 124.323 120.400 -0.077 0.000 2.438 40 D HA 0.203 4.842 4.640 -0.002 0.000 0.257 40 D C -2.516 173.768 176.300 -0.027 0.000 1.148 40 D CA -2.264 51.767 54.000 0.052 0.000 0.902 40 D CB 1.107 42.047 40.800 0.233 0.000 1.062 40 D HN 0.144 nan 8.370 nan 0.000 0.518 41 P HA 0.379 nan 4.420 nan 0.000 0.284 41 P C 0.251 177.253 177.300 -0.496 0.000 1.292 41 P CA -0.706 61.934 63.100 -0.767 0.000 0.800 41 P CB 1.356 32.128 31.700 -1.547 0.000 1.188 42 I N -0.105 120.151 120.570 -0.523 0.000 2.618 42 I HA 0.360 4.529 4.170 -0.002 0.000 0.284 42 I C 1.291 177.205 176.117 -0.339 0.000 1.146 42 I CA 1.318 62.370 61.300 -0.412 0.000 1.425 42 I CB -0.921 36.768 38.000 -0.518 0.000 1.383 42 I HN 0.718 nan 8.210 nan 0.000 0.562 43 G N 5.401 114.060 108.800 -0.236 0.000 2.655 43 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.680 43 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.680 43 G C -0.724 174.075 174.900 -0.167 0.000 1.302 43 G CA -0.972 44.021 45.100 -0.178 0.000 0.872 43 G HN 0.587 nan 8.290 nan 0.000 0.540 44 K N 0.299 120.628 120.400 -0.118 0.000 2.339 44 K HA 0.582 4.900 4.320 -0.002 0.000 0.286 44 K C 0.248 176.791 176.600 -0.095 0.000 1.050 44 K CA 0.444 56.680 56.287 -0.086 0.000 0.956 44 K CB 1.326 33.795 32.500 -0.051 0.000 0.990 44 K HN 0.657 nan 8.250 nan 0.000 0.475 45 S N 1.113 116.767 115.700 -0.078 0.000 2.661 45 S HA 0.150 4.619 4.470 -0.002 0.000 0.268 45 S C 0.979 175.591 174.600 0.020 0.000 1.162 45 S CA -0.793 57.376 58.200 -0.051 0.000 0.817 45 S CB 1.116 64.216 63.200 -0.167 0.000 1.141 45 S HN 0.259 nan 8.310 nan 0.000 0.477 46 V N 1.843 121.807 119.914 0.083 0.000 2.392 46 V HA -0.140 3.978 4.120 -0.002 0.000 0.249 46 V C 2.348 178.514 176.094 0.120 0.000 1.059 46 V CA 2.580 64.944 62.300 0.108 0.000 1.051 46 V CB -1.171 30.753 31.823 0.168 0.000 0.658 46 V HN 1.004 nan 8.190 nan 0.000 0.455 47 T N -3.091 111.567 114.554 0.173 0.000 3.086 47 T HA 0.126 4.475 4.350 -0.002 0.000 0.250 47 T C 0.695 175.483 174.700 0.147 0.000 1.074 47 T CA 0.318 62.572 62.100 0.256 0.000 0.988 47 T CB -0.179 68.918 68.868 0.381 0.000 0.988 47 T HN 0.356 nan 8.240 nan 0.000 0.530 48 N N 1.198 119.928 118.700 0.050 0.000 2.716 48 N HA 0.341 5.080 4.740 -0.002 0.000 0.245 48 N C -2.685 172.824 175.510 -0.002 0.000 1.495 48 N CA -2.011 51.039 53.050 -0.001 0.000 0.759 48 N CB 1.549 39.984 38.487 -0.086 0.000 1.261 48 N HN -0.066 nan 8.380 nan 0.000 0.515 49 P HA -0.111 nan 4.420 nan 0.000 0.216 49 P C 0.418 177.722 177.300 0.005 0.000 1.153 49 P CA 1.457 64.573 63.100 0.026 0.000 0.858 49 P CB 0.244 31.973 31.700 0.048 0.000 0.789 50 D N -2.910 117.492 120.400 0.003 0.000 2.363 50 D HA 0.157 4.796 4.640 -0.002 0.000 0.214 50 D C 1.368 177.652 176.300 -0.026 0.000 1.093 50 D CA 0.314 54.309 54.000 -0.008 0.000 0.837 50 D CB -0.730 40.070 40.800 0.000 0.000 0.948 50 D HN 0.222 nan 8.370 nan 0.000 0.507 51 G N 0.519 109.295 108.800 -0.041 0.000 2.234 51 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.260 51 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.260 51 G C 1.197 176.058 174.900 -0.064 0.000 0.987 51 G CA 0.840 45.900 45.100 -0.066 0.000 0.625 51 G HN 0.776 nan 8.290 nan 0.000 0.532 52 S N 0.292 115.967 115.700 -0.042 0.000 2.558 52 S HA 0.488 4.957 4.470 -0.002 0.000 0.217 52 S C 1.652 176.227 174.600 -0.042 0.000 0.975 52 S CA 1.136 59.313 58.200 -0.039 0.000 0.912 52 S CB 0.196 63.383 63.200 -0.022 0.000 0.776 52 S HN 2.533 nan 8.310 nan 0.000 0.526 53 G N 1.221 109.993 108.800 -0.046 0.000 2.756 53 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.678 53 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.678 53 G C -0.753 174.133 174.900 -0.025 0.000 1.349 53 G CA -0.482 44.587 45.100 -0.052 0.000 0.847 53 G HN 0.344 nan 8.290 nan 0.000 0.548 54 I N 1.017 121.566 120.570 -0.035 0.000 2.322 54 I HA 0.328 4.497 4.170 -0.002 0.000 0.292 54 I C 0.714 176.819 176.117 -0.019 0.000 1.060 54 I CA -0.335 60.962 61.300 -0.006 0.000 1.309 54 I CB 0.709 38.695 38.000 -0.024 0.000 1.415 54 I HN 0.403 nan 8.210 nan 0.000 0.492 55 K N 4.829 125.228 120.400 -0.001 0.000 2.339 55 K HA 0.693 5.011 4.320 -0.002 0.000 0.264 55 K C 0.189 176.783 176.600 -0.009 0.000 0.986 55 K CA -0.607 55.672 56.287 -0.013 0.000 0.866 55 K CB 1.766 34.261 32.500 -0.009 0.000 1.103 55 K HN 0.853 nan 8.250 nan 0.000 0.441 56 G N 2.029 110.813 108.800 -0.027 0.000 2.690 56 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.686 56 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.686 56 G C 0.065 174.946 174.900 -0.032 0.000 1.277 56 G CA -0.832 44.252 45.100 -0.026 0.000 0.799 56 G HN 0.614 nan 8.290 nan 0.000 0.613 57 K N 0.096 120.472 120.400 -0.041 0.000 2.211 57 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 57 K C 2.154 178.750 176.600 -0.007 0.000 1.050 57 K CA 1.435 57.691 56.287 -0.052 0.000 0.945 57 K CB 0.169 32.634 32.500 -0.059 0.000 0.732 57 K HN 0.646 nan 8.250 nan 0.000 0.451 58 E N 1.255 121.462 120.200 0.012 0.000 2.047 58 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 58 E C 2.034 178.678 176.600 0.074 0.000 0.987 58 E CA 1.004 57.427 56.400 0.038 0.000 0.799 58 E CB -0.031 29.687 29.700 0.030 0.000 0.752 58 E HN 0.292 nan 8.360 nan 0.000 0.449 59 A N 0.608 123.471 122.820 0.072 0.000 1.902 59 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 59 A C 2.400 180.093 177.584 0.181 0.000 1.181 59 A CA 1.471 53.578 52.037 0.116 0.000 0.623 59 A CB -0.675 18.378 19.000 0.088 0.000 0.818 59 A HN 0.237 nan 8.150 nan 0.000 0.443 60 V N -0.129 119.858 119.914 0.120 0.000 2.295 60 V HA -0.178 3.940 4.120 -0.002 0.000 0.246 60 V C 2.834 179.132 176.094 0.340 0.000 1.049 60 V CA 1.987 64.379 62.300 0.154 0.000 1.024 60 V CB -1.452 30.307 31.823 -0.108 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 G N -0.430 108.505 108.800 0.225 0.000 2.440 61 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 61 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 61 G C 1.781 176.877 174.900 0.326 0.000 1.154 61 G CA 1.096 46.357 45.100 0.268 0.000 0.767 61 G HN 0.610 nan 8.290 nan 0.000 0.552 62 A N 0.425 123.396 122.820 0.251 0.000 1.908 62 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 62 A C 2.188 179.921 177.584 0.248 0.000 1.181 62 A CA 1.659 53.819 52.037 0.206 0.000 0.627 62 A CB -0.602 18.492 19.000 0.158 0.000 0.818 62 A HN 0.418 nan 8.150 nan 0.000 0.445 63 F N -0.822 119.273 119.950 0.242 0.000 2.075 63 F HA -0.159 4.366 4.527 -0.002 0.000 0.297 63 F C 1.983 177.971 175.800 0.313 0.000 1.113 63 F CA 2.071 60.254 58.000 0.305 0.000 1.218 63 F CB -0.413 38.805 39.000 0.363 0.000 0.984 63 F HN 0.298 nan 8.300 nan 0.000 0.472 64 F N 1.475 121.738 119.950 0.523 0.000 2.063 64 F HA -0.324 4.201 4.527 -0.003 0.000 0.298 64 F C 2.245 178.117 175.800 0.120 0.000 1.109 64 F CA 2.314 60.518 58.000 0.340 0.000 1.212 64 F CB -0.644 38.605 39.000 0.414 0.000 0.973 64 F HN -0.015 nan 8.300 nan 0.000 0.480 65 D N -0.518 120.073 120.400 0.319 0.000 2.117 65 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 65 D C 2.343 178.580 176.300 -0.105 0.000 0.987 65 D CA 2.320 56.403 54.000 0.139 0.000 0.829 65 D CB -0.742 40.146 40.800 0.147 0.000 0.961 65 D HN 0.464 nan 8.370 nan 0.000 0.460 66 T N -2.492 111.906 114.554 -0.261 0.000 3.035 66 T HA -0.012 4.337 4.350 -0.002 0.000 0.259 66 T C 1.370 175.649 174.700 -0.702 0.000 1.078 66 T CA 0.649 62.431 62.100 -0.530 0.000 1.132 66 T CB 0.060 68.490 68.868 -0.730 0.000 0.900 66 T HN 0.188 nan 8.240 nan 0.000 0.480 67 H N -0.757 118.085 119.070 -0.381 0.000 3.360 67 H HA 0.455 5.010 4.556 -0.002 0.000 0.262 67 H C 1.107 176.261 175.328 -0.290 0.000 1.149 67 H CA -0.346 55.426 56.048 -0.460 0.000 1.181 67 H CB 0.866 30.063 29.762 -0.941 0.000 1.564 67 H HN 0.268 nan 8.280 nan 0.000 0.565 68 I N 0.005 120.430 120.570 -0.243 0.000 3.812 68 I HA 0.173 4.341 4.170 -0.002 0.000 0.292 68 I C 2.525 178.452 176.117 -0.316 0.000 1.206 68 I CA 0.808 61.916 61.300 -0.321 0.000 1.370 68 I CB -1.005 36.642 38.000 -0.589 0.000 1.328 68 I HN -0.008 nan 8.210 nan 0.000 0.453 69 A N 1.401 123.926 122.820 -0.493 0.000 1.896 69 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 69 A C 2.064 179.530 177.584 -0.198 0.000 1.206 69 A CA 2.776 54.642 52.037 -0.285 0.000 0.647 69 A CB -0.749 18.169 19.000 -0.138 0.000 0.828 69 A HN 0.410 nan 8.150 nan 0.000 0.455 70 A N -1.662 121.072 122.820 -0.143 0.000 2.465 70 A HA 0.359 4.677 4.320 -0.002 0.000 0.255 70 A C 0.224 177.789 177.584 -0.032 0.000 1.274 70 A CA -0.396 51.574 52.037 -0.113 0.000 0.920 70 A CB -0.005 18.941 19.000 -0.090 0.000 1.033 70 A HN 0.436 nan 8.150 nan 0.000 0.516 71 N N 0.214 118.940 118.700 0.044 0.000 2.319 71 N HA 0.318 5.057 4.740 -0.002 0.000 0.305 71 N C -0.707 174.939 175.510 0.227 0.000 1.103 71 N CA -0.482 52.669 53.050 0.168 0.000 0.815 71 N CB 1.340 39.981 38.487 0.258 0.000 1.288 71 N HN 0.280 nan 8.380 nan 0.000 0.493 72 R N 1.295 121.901 120.500 0.177 0.000 2.265 72 R HA 0.357 4.695 4.340 -0.002 0.000 0.314 72 R C -1.040 175.306 176.300 0.076 0.000 1.053 72 R CA -0.507 55.686 56.100 0.155 0.000 0.931 72 R CB 0.373 30.737 30.300 0.108 0.000 1.024 72 R HN 0.357 nan 8.270 nan 0.000 0.457 73 L N 3.241 124.472 121.223 0.013 0.000 2.365 73 L HA 0.491 4.830 4.340 -0.002 0.000 0.273 73 L C -1.108 175.728 176.870 -0.056 0.000 1.000 73 L CA -0.007 54.807 54.840 -0.044 0.000 0.819 73 L CB 2.450 44.454 42.059 -0.091 0.000 1.284 73 L HN 0.572 nan 8.230 nan 0.000 0.418 74 T N 3.965 118.494 114.554 -0.042 0.000 2.824 74 T HA 0.680 5.029 4.350 -0.002 0.000 0.282 74 T C -0.990 173.631 174.700 -0.131 0.000 0.993 74 T CA -0.461 61.597 62.100 -0.071 0.000 0.967 74 T CB 1.692 70.526 68.868 -0.057 0.000 0.960 74 T HN 0.321 nan 8.240 nan 0.000 0.441 75 V N 3.417 123.220 119.914 -0.185 0.000 2.407 75 V HA 0.491 4.610 4.120 -0.002 0.000 0.291 75 V C -0.034 175.837 176.094 -0.373 0.000 1.018 75 V CA -0.723 61.380 62.300 -0.327 0.000 0.842 75 V CB 1.723 33.293 31.823 -0.422 0.000 0.996 75 V HN 1.005 nan 8.190 nan 0.000 0.426 76 T N 3.574 117.903 114.554 -0.375 0.000 2.770 76 T HA 0.223 4.572 4.350 -0.002 0.000 0.283 76 T C -0.265 174.181 174.700 -0.425 0.000 0.988 76 T CA -0.238 61.665 62.100 -0.328 0.000 0.957 76 T CB 1.094 69.837 68.868 -0.209 0.000 0.930 76 T HN 0.766 nan 8.240 nan 0.000 0.443 77 C N 4.267 123.273 119.300 -0.490 0.000 2.349 77 C HA 0.285 4.744 4.460 -0.002 0.000 0.348 77 C C 1.837 176.730 174.990 -0.161 0.000 1.223 77 C CA -0.340 58.420 59.018 -0.430 0.000 1.746 77 C CB -1.073 26.344 27.740 -0.539 0.000 2.360 77 C HN 1.129 nan 8.230 nan 0.000 0.533 78 E N 2.668 122.822 120.200 -0.077 0.000 2.170 78 E HA 0.065 4.414 4.350 -0.002 0.000 0.191 78 E C 0.391 176.998 176.600 0.011 0.000 0.981 78 E CA 0.728 57.116 56.400 -0.021 0.000 0.830 78 E CB 0.317 30.024 29.700 0.012 0.000 0.775 78 E HN 0.870 nan 8.360 nan 0.000 0.470 79 E N -0.679 119.555 120.200 0.057 0.000 2.400 79 E HA 0.192 4.541 4.350 -0.002 0.000 0.285 79 E C -1.777 174.862 176.600 0.065 0.000 1.005 79 E CA -0.441 55.956 56.400 -0.005 0.000 0.816 79 E CB 1.922 31.593 29.700 -0.049 0.000 1.220 79 E HN -0.071 nan 8.360 nan 0.000 0.426 80 T N 2.862 117.352 114.554 -0.108 0.000 2.829 80 T HA 0.539 4.887 4.350 -0.002 0.000 0.280 80 T C -1.128 173.332 174.700 -0.401 0.000 0.999 80 T CA -0.382 61.694 62.100 -0.039 0.000 0.983 80 T CB 0.323 69.276 68.868 0.141 0.000 0.968 80 T HN 0.247 nan 8.240 nan 0.000 0.446 81 F N 3.868 123.782 119.950 -0.060 0.000 2.434 81 F HA 0.371 4.899 4.527 0.000 0.000 0.367 81 F C -2.162 173.600 175.800 -0.064 0.000 1.093 81 F CA -2.325 55.651 58.000 -0.040 0.000 1.085 81 F CB 1.026 40.014 39.000 -0.019 0.000 1.322 81 F HN 0.295 nan 8.300 nan 0.000 0.452 82 P HA 0.120 nan 4.420 nan 0.000 0.270 82 P C -0.032 177.312 177.300 0.073 0.000 1.223 82 P CA -0.063 63.062 63.100 0.043 0.000 0.785 82 P CB 0.954 32.667 31.700 0.022 0.000 0.923 83 S N -0.474 115.257 115.700 0.053 0.000 2.667 83 S HA 0.344 4.812 4.470 -0.002 0.000 0.292 83 S C 0.789 175.410 174.600 0.036 0.000 1.108 83 S CA -0.319 57.910 58.200 0.049 0.000 0.992 83 S CB 0.276 63.503 63.200 0.045 0.000 1.269 83 S HN 0.205 nan 8.310 nan 0.000 0.528 84 S N 0.566 116.283 115.700 0.029 0.000 2.597 84 S HA 0.349 4.818 4.470 -0.002 0.000 0.224 84 S C 0.326 174.938 174.600 0.020 0.000 0.955 84 S CA -0.222 57.991 58.200 0.022 0.000 0.933 84 S CB -0.168 63.043 63.200 0.019 0.000 0.788 84 S HN 0.664 nan 8.310 nan 0.000 0.488 85 S N 1.750 117.464 115.700 0.024 0.000 2.473 85 S HA 0.451 4.920 4.470 -0.002 0.000 0.307 85 S C -2.380 172.234 174.600 0.023 0.000 1.094 85 S CA -1.805 56.408 58.200 0.023 0.000 1.070 85 S CB 1.301 64.517 63.200 0.026 0.000 1.019 85 S HN -0.090 nan 8.310 nan 0.000 0.480 86 P HA 0.054 nan 4.420 nan 0.000 0.225 86 P C 0.023 177.334 177.300 0.018 0.000 1.148 86 P CA 0.779 63.887 63.100 0.014 0.000 0.779 86 P CB 0.126 31.831 31.700 0.008 0.000 0.780 87 D N -1.003 119.412 120.400 0.025 0.000 2.349 87 D HA 0.079 4.718 4.640 -0.002 0.000 0.214 87 D C 0.316 176.650 176.300 0.056 0.000 1.063 87 D CA 0.481 54.501 54.000 0.034 0.000 0.847 87 D CB 0.343 41.159 40.800 0.028 0.000 0.933 87 D HN 0.284 nan 8.370 nan 0.000 0.513 88 E N 0.474 120.709 120.200 0.059 0.000 2.275 88 E HA 0.583 4.932 4.350 -0.002 0.000 0.270 88 E C -0.796 175.854 176.600 0.084 0.000 0.882 88 E CA -0.529 55.922 56.400 0.086 0.000 0.758 88 E CB 3.040 32.784 29.700 0.074 0.000 1.195 88 E HN -0.047 nan 8.360 nan 0.000 0.419 89 I N 1.048 121.692 120.570 0.123 0.000 2.918 89 I HA 0.656 4.824 4.170 -0.002 0.000 0.301 89 I C -1.771 174.419 176.117 0.122 0.000 1.312 89 I CA -0.603 60.739 61.300 0.070 0.000 1.007 89 I CB 1.924 39.920 38.000 -0.007 0.000 1.281 89 I HN 0.687 nan 8.210 nan 0.000 0.440 90 A N 4.944 127.782 122.820 0.029 0.000 2.401 90 A HA 0.846 5.165 4.320 -0.002 0.000 0.310 90 A C -1.543 176.066 177.584 0.041 0.000 1.075 90 A CA -0.389 51.741 52.037 0.154 0.000 0.746 90 A CB 1.344 20.434 19.000 0.151 0.000 1.277 90 A HN 0.796 nan 8.150 nan 0.000 0.425 91 H N 0.600 119.983 119.070 0.522 0.000 2.895 91 H HA 0.424 4.978 4.556 -0.002 0.000 0.373 91 H C -1.198 174.413 175.328 0.472 0.000 1.174 91 H CA -0.511 55.833 56.048 0.494 0.000 1.144 91 H CB 1.744 31.801 29.762 0.491 0.000 1.793 91 H HN 0.527 nan 8.280 nan 0.000 0.551 92 I N 3.633 124.506 120.570 0.506 0.000 2.297 92 I HA 0.174 4.342 4.170 -0.002 0.000 0.291 92 I C -0.231 176.033 176.117 0.246 0.000 1.033 92 I CA -0.112 61.412 61.300 0.374 0.000 1.253 92 I CB 0.435 38.611 38.000 0.294 0.000 1.396 92 I HN 0.085 nan 8.210 nan 0.000 0.476 93 L N 6.746 128.140 121.223 0.284 0.000 2.342 93 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 93 L C -0.588 176.265 176.870 -0.028 0.000 1.008 93 L CA -1.103 53.704 54.840 -0.054 0.000 0.818 93 L CB 2.321 44.109 42.059 -0.452 0.000 1.296 93 L HN 0.184 nan 8.230 nan 0.000 0.427 94 V N 3.484 123.297 119.914 -0.167 0.000 2.347 94 V HA 0.334 4.453 4.120 -0.002 0.000 0.280 94 V C -0.325 175.636 176.094 -0.222 0.000 1.021 94 V CA -0.486 61.726 62.300 -0.147 0.000 0.847 94 V CB 1.646 33.397 31.823 -0.121 0.000 0.990 94 V HN 0.344 nan 8.190 nan 0.000 0.444 95 L N 4.908 125.992 121.223 -0.231 0.000 2.264 95 L HA 0.499 4.837 4.340 -0.002 0.000 0.289 95 L C -0.307 176.448 176.870 -0.190 0.000 1.044 95 L CA -0.191 54.500 54.840 -0.248 0.000 0.807 95 L CB 0.693 42.569 42.059 -0.306 0.000 1.192 95 L HN 0.695 nan 8.230 nan 0.000 0.425 96 H N 1.727 120.656 119.070 -0.236 0.000 2.646 96 H HA 0.630 5.185 4.556 -0.002 0.000 0.328 96 H C -0.562 174.644 175.328 -0.203 0.000 0.998 96 H CA -0.407 55.505 56.048 -0.227 0.000 1.225 96 H CB 1.235 30.880 29.762 -0.195 0.000 1.457 96 H HN 0.632 nan 8.280 nan 0.000 0.505 97 S N 3.531 118.908 115.700 -0.537 0.000 2.472 97 S HA 0.381 4.850 4.470 -0.002 0.000 0.303 97 S C -0.410 173.856 174.600 -0.556 0.000 1.099 97 S CA -1.004 56.958 58.200 -0.398 0.000 1.077 97 S CB 1.892 64.907 63.200 -0.307 0.000 1.031 97 S HN 0.788 nan 8.310 nan 0.000 0.487 98 E N 2.457 122.489 120.200 -0.281 0.000 2.235 98 E HA 0.436 4.785 4.350 -0.002 0.000 0.252 98 E C -1.492 175.128 176.600 0.033 0.000 0.886 98 E CA -0.677 55.608 56.400 -0.192 0.000 0.767 98 E CB 0.574 30.261 29.700 -0.022 0.000 1.205 98 E HN 0.575 nan 8.360 nan 0.000 0.421 99 F N 2.886 122.870 119.950 0.055 0.000 2.399 99 F HA 0.156 4.681 4.527 -0.003 0.000 0.342 99 F C 0.948 176.785 175.800 0.061 0.000 1.106 99 F CA -1.498 56.545 58.000 0.072 0.000 1.196 99 F CB 0.474 39.547 39.000 0.122 0.000 1.163 99 F HN 0.379 nan 8.300 nan 0.000 0.547 100 D N 0.631 121.169 120.400 0.230 0.000 2.308 100 D HA 0.272 4.911 4.640 -0.002 0.000 0.251 100 D C 0.047 176.426 176.300 0.131 0.000 1.127 100 D CA -0.379 53.701 54.000 0.134 0.000 0.876 100 D CB 1.650 42.492 40.800 0.069 0.000 1.176 100 D HN 0.651 nan 8.370 nan 0.000 0.446 101 G N 0.466 109.335 108.800 0.114 0.000 2.547 101 G HA2 0.523 4.481 3.960 -0.002 0.000 0.327 101 G HA3 0.523 4.481 3.960 -0.002 0.000 0.327 101 G C 0.810 175.787 174.900 0.128 0.000 1.118 101 G CA -0.144 45.017 45.100 0.102 0.000 1.022 101 G HN 0.919 nan 8.290 nan 0.000 0.464 102 G N 2.380 111.262 108.800 0.136 0.000 2.561 102 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.203 102 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.203 102 G C 0.377 175.343 174.900 0.110 0.000 1.101 102 G CA -0.243 44.924 45.100 0.111 0.000 0.711 102 G HN 0.891 nan 8.290 nan 0.000 0.511 103 F N 4.470 124.452 119.950 0.054 0.000 2.571 103 F HA 0.477 5.003 4.527 -0.003 0.000 0.384 103 F C 1.139 176.822 175.800 -0.195 0.000 1.058 103 F CA 1.003 59.008 58.000 0.009 0.000 1.200 103 F CB 0.706 39.786 39.000 0.133 0.000 1.077 103 F HN 0.388 nan 8.300 nan 0.000 0.558 104 T N 2.233 116.346 114.554 -0.734 0.000 2.888 104 T HA 0.749 5.098 4.350 -0.002 0.000 0.284 104 T C -0.423 173.810 174.700 -0.779 0.000 1.017 104 T CA -0.558 61.120 62.100 -0.703 0.000 1.022 104 T CB 1.578 70.163 68.868 -0.471 0.000 1.013 104 T HN 0.692 nan 8.240 nan 0.000 0.465 105 S N 0.834 116.095 115.700 -0.731 0.000 2.549 105 S HA 0.739 5.208 4.470 -0.002 0.000 0.280 105 S C -1.249 172.949 174.600 -0.671 0.000 1.109 105 S CA -0.864 56.930 58.200 -0.676 0.000 0.905 105 S CB 2.269 65.185 63.200 -0.473 0.000 1.081 105 S HN 1.017 nan 8.310 nan 0.000 0.477 106 E N 0.555 120.399 120.200 -0.594 0.000 2.331 106 E HA 0.695 5.044 4.350 -0.002 0.000 0.275 106 E C -2.122 174.232 176.600 -0.410 0.000 0.895 106 E CA -0.877 55.275 56.400 -0.412 0.000 0.753 106 E CB 2.379 31.955 29.700 -0.207 0.000 1.216 106 E HN 0.588 nan 8.360 nan 0.000 0.434 107 V N 3.659 123.347 119.914 -0.375 0.000 2.851 107 V HA 0.536 4.654 4.120 -0.002 0.000 0.307 107 V C -1.487 174.469 176.094 -0.231 0.000 1.129 107 V CA -0.595 61.483 62.300 -0.370 0.000 0.932 107 V CB 2.099 33.511 31.823 -0.685 0.000 1.024 107 V HN 0.702 nan 8.190 nan 0.000 0.426 108 R N 3.540 123.980 120.500 -0.099 0.000 2.437 108 R HA 0.808 5.147 4.340 -0.002 0.000 0.310 108 R C -0.259 176.107 176.300 0.110 0.000 0.955 108 R CA 0.241 56.353 56.100 0.020 0.000 0.851 108 R CB 1.779 32.086 30.300 0.013 0.000 1.161 108 R HN 1.012 nan 8.270 nan 0.000 0.446 109 G N 1.499 110.449 108.800 0.250 0.000 2.721 109 G HA2 0.400 4.359 3.960 -0.002 0.000 0.296 109 G HA3 0.400 4.359 3.960 -0.002 0.000 0.296 109 G C -1.639 173.377 174.900 0.193 0.000 1.383 109 G CA -0.492 44.714 45.100 0.177 0.000 0.788 109 G HN 0.395 nan 8.290 nan 0.000 0.500 110 V N 0.284 120.217 119.914 0.031 0.000 2.481 110 V HA 0.616 4.735 4.120 -0.002 0.000 0.286 110 V C -0.982 175.111 176.094 -0.002 0.000 1.042 110 V CA -0.237 62.143 62.300 0.133 0.000 0.928 110 V CB 0.866 32.687 31.823 -0.003 0.000 0.986 110 V HN 0.470 nan 8.190 nan 0.000 0.462 111 F N 2.273 122.469 119.950 0.410 0.000 2.493 111 F HA 0.558 5.086 4.527 0.000 0.000 0.329 111 F C 0.503 176.580 175.800 0.463 0.000 1.126 111 F CA -0.653 57.601 58.000 0.423 0.000 0.937 111 F CB 2.202 41.480 39.000 0.462 0.000 1.146 111 F HN 0.502 nan 8.300 nan 0.000 0.442 112 T N -0.368 114.443 114.554 0.427 0.000 2.859 112 T HA 0.664 5.012 4.350 -0.002 0.000 0.281 112 T C -1.155 173.694 174.700 0.248 0.000 1.005 112 T CA -0.646 61.680 62.100 0.376 0.000 1.025 112 T CB 1.102 70.136 68.868 0.277 0.000 0.977 112 T HN 0.451 nan 8.240 nan 0.000 0.458 113 Y N 0.426 120.865 120.300 0.232 0.000 2.425 113 Y HA 0.639 5.188 4.550 -0.002 0.000 0.344 113 Y C 0.415 176.379 175.900 0.106 0.000 0.969 113 Y CA -1.277 56.928 58.100 0.175 0.000 1.052 113 Y CB 2.351 40.926 38.460 0.192 0.000 1.215 113 Y HN 0.668 nan 8.280 nan 0.000 0.451 114 R N 2.574 123.192 120.500 0.197 0.000 2.621 114 R HA 0.797 5.135 4.340 -0.002 0.000 0.292 114 R C -1.693 174.665 176.300 0.097 0.000 0.969 114 R CA -0.814 55.359 56.100 0.122 0.000 0.887 114 R CB 1.725 32.069 30.300 0.073 0.000 1.180 114 R HN 0.607 nan 8.270 nan 0.000 0.450 115 V N 0.993 120.950 119.914 0.071 0.000 2.919 115 V HA 0.589 4.708 4.120 -0.002 0.000 0.316 115 V C -0.412 175.696 176.094 0.024 0.000 1.077 115 V CA -1.181 61.144 62.300 0.041 0.000 0.977 115 V CB 1.736 33.579 31.823 0.032 0.000 1.039 115 V HN 0.968 nan 8.190 nan 0.000 0.441 116 N N 1.383 120.089 118.700 0.010 0.000 2.418 116 N HA 0.259 4.997 4.740 -0.002 0.000 0.283 116 N C 0.638 176.150 175.510 0.003 0.000 1.267 116 N CA -0.318 52.735 53.050 0.005 0.000 0.975 116 N CB 0.355 38.840 38.487 -0.002 0.000 1.167 116 N HN 0.761 nan 8.380 nan 0.000 0.581 117 K N -1.082 119.318 120.400 0.001 0.000 2.113 117 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 117 K C 1.581 178.180 176.600 -0.003 0.000 1.047 117 K CA 1.779 58.066 56.287 -0.000 0.000 0.928 117 K CB -0.538 31.962 32.500 -0.001 0.000 0.716 117 K HN 0.648 nan 8.250 nan 0.000 0.446 118 A N -0.628 122.189 122.820 -0.005 0.000 2.167 118 A HA 0.141 4.459 4.320 -0.002 0.000 0.214 118 A C 1.412 178.990 177.584 -0.010 0.000 1.151 118 A CA 1.075 53.107 52.037 -0.008 0.000 0.735 118 A CB -0.351 18.642 19.000 -0.011 0.000 0.802 118 A HN 0.501 nan 8.150 nan 0.000 0.467 119 G N -1.755 107.040 108.800 -0.008 0.000 2.157 119 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.239 119 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.239 119 G C 0.009 174.901 174.900 -0.013 0.000 0.982 119 G CA 0.198 45.292 45.100 -0.010 0.000 0.650 119 G HN 0.428 nan 8.290 nan 0.000 0.527 120 L N 0.951 122.165 121.223 -0.014 0.000 2.312 120 L HA 0.549 4.888 4.340 -0.002 0.000 0.281 120 L C 1.132 177.993 176.870 -0.014 0.000 1.070 120 L CA -1.117 53.709 54.840 -0.023 0.000 0.805 120 L CB 1.290 43.331 42.059 -0.031 0.000 1.174 120 L HN 0.046 nan 8.230 nan 0.000 0.434 121 I N 2.115 122.674 120.570 -0.018 0.000 2.587 121 I HA -0.057 4.112 4.170 -0.002 0.000 0.284 121 I C 1.346 177.450 176.117 -0.021 0.000 1.134 121 I CA 0.273 61.577 61.300 0.006 0.000 1.410 121 I CB 0.934 38.944 38.000 0.017 0.000 1.392 121 I HN 0.788 nan 8.210 nan 0.000 0.545 122 T N 1.435 115.987 114.554 -0.003 0.000 3.015 122 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 122 T C 0.618 175.304 174.700 -0.024 0.000 1.057 122 T CA 0.005 62.095 62.100 -0.017 0.000 1.066 122 T CB 0.142 69.007 68.868 -0.006 0.000 0.959 122 T HN 0.569 nan 8.240 nan 0.000 0.488 123 N N 0.471 119.164 118.700 -0.011 0.000 2.371 123 N HA 0.435 5.174 4.740 -0.002 0.000 0.280 123 N C -2.000 173.475 175.510 -0.058 0.000 1.084 123 N CA -0.388 52.644 53.050 -0.031 0.000 0.892 123 N CB 2.539 41.019 38.487 -0.012 0.000 1.653 123 N HN 0.205 nan 8.380 nan 0.000 0.480 124 M N 2.052 121.581 119.600 -0.118 0.000 2.267 124 M HA 0.440 4.919 4.480 -0.002 0.000 0.289 124 M C -1.760 174.459 176.300 -0.135 0.000 1.043 124 M CA -0.428 54.726 55.300 -0.243 0.000 0.928 124 M CB 1.962 34.398 32.600 -0.273 0.000 1.613 124 M HN 0.412 nan 8.290 nan 0.000 0.450 125 R N 2.820 123.257 120.500 -0.105 0.000 2.538 125 R HA 0.636 4.975 4.340 -0.002 0.000 0.292 125 R C -0.667 175.543 176.300 -0.149 0.000 1.008 125 R CA -0.937 55.080 56.100 -0.138 0.000 0.896 125 R CB 2.305 32.509 30.300 -0.161 0.000 1.187 125 R HN 0.857 nan 8.270 nan 0.000 0.440 126 G N 2.028 110.657 108.800 -0.286 0.000 2.478 126 G HA2 0.434 4.393 3.960 -0.002 0.000 0.317 126 G HA3 0.434 4.393 3.960 -0.002 0.000 0.317 126 G C -1.119 173.413 174.900 -0.614 0.000 1.259 126 G CA -0.414 44.415 45.100 -0.452 0.000 0.933 126 G HN 0.473 nan 8.290 nan 0.000 0.478 127 Y N 3.602 123.662 120.300 -0.400 0.000 2.751 127 Y HA 0.416 4.963 4.550 -0.005 0.000 0.333 127 Y C 0.274 176.128 175.900 -0.077 0.000 1.122 127 Y CA -0.581 57.378 58.100 -0.235 0.000 1.367 127 Y CB 0.205 38.573 38.460 -0.154 0.000 1.242 127 Y HN 0.640 nan 8.280 nan 0.000 0.505 128 W N 2.280 123.507 121.300 -0.122 0.000 3.005 128 W HA 0.539 5.199 4.660 0.000 0.000 0.343 128 W C -1.902 174.601 176.519 -0.027 0.000 1.243 128 W CA -1.121 56.192 57.345 -0.054 0.000 1.186 128 W CB 1.352 30.784 29.460 -0.046 0.000 1.453 128 W HN 0.417 nan 8.180 nan 0.000 0.575 129 N N -0.868 118.036 118.700 0.340 0.000 2.853 129 N HA 0.440 5.179 4.740 -0.002 0.000 0.258 129 N C -0.205 175.563 175.510 0.430 0.000 1.444 129 N CA -0.954 52.197 53.050 0.168 0.000 0.837 129 N CB 1.392 39.901 38.487 0.037 0.000 1.489 129 N HN 0.360 nan 8.380 nan 0.000 0.529 130 L N -0.480 120.936 121.223 0.322 0.000 2.291 130 L HA 0.007 4.346 4.340 -0.002 0.000 0.214 130 L C 0.715 177.751 176.870 0.277 0.000 1.120 130 L CA 0.926 55.986 54.840 0.366 0.000 0.799 130 L CB -0.395 41.865 42.059 0.335 0.000 0.925 130 L HN 0.588 nan 8.230 nan 0.000 0.446 131 D N 0.095 120.613 120.400 0.198 0.000 2.218 131 D HA -0.156 4.482 4.640 -0.002 0.000 0.204 131 D C 2.088 178.469 176.300 0.134 0.000 0.976 131 D CA 1.350 55.441 54.000 0.151 0.000 0.853 131 D CB 0.031 40.894 40.800 0.106 0.000 0.939 131 D HN 0.404 nan 8.370 nan 0.000 0.481 132 M N -0.468 119.221 119.600 0.148 0.000 2.556 132 M HA 0.096 4.575 4.480 -0.002 0.000 0.245 132 M C 0.966 177.283 176.300 0.028 0.000 1.128 132 M CA 0.008 55.369 55.300 0.102 0.000 1.069 132 M CB 0.441 33.127 32.600 0.143 0.000 1.469 132 M HN -0.077 nan 8.290 nan 0.000 0.494 133 M N 1.294 120.902 119.600 0.013 0.000 2.250 133 M HA 0.176 4.654 4.480 -0.002 0.000 0.344 133 M C 0.019 176.105 176.300 -0.358 0.000 1.150 133 M CA 0.029 55.183 55.300 -0.243 0.000 1.147 133 M CB 0.986 33.394 32.600 -0.319 0.000 1.498 133 M HN 0.084 nan 8.290 nan 0.000 0.461 134 T N 0.949 115.189 114.554 -0.522 0.000 2.888 134 T HA 0.689 5.037 4.350 -0.002 0.000 0.284 134 T C -0.895 173.398 174.700 -0.678 0.000 1.017 134 T CA -0.660 61.201 62.100 -0.398 0.000 1.022 134 T CB 0.972 69.721 68.868 -0.197 0.000 1.013 134 T HN 0.470 nan 8.240 nan 0.000 0.465 135 F N 0.183 120.051 119.950 -0.137 0.000 2.577 135 F HA 0.840 5.365 4.527 -0.003 0.000 0.318 135 F C 0.770 176.400 175.800 -0.283 0.000 1.065 135 F CA -0.504 57.334 58.000 -0.270 0.000 0.929 135 F CB 2.696 41.600 39.000 -0.160 0.000 1.237 135 F HN 1.128 nan 8.300 nan 0.000 0.468 136 G N 0.000 108.635 108.800 -0.275 0.000 5.446 136 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 136 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 136 G CA 0.000 44.977 45.100 -0.206 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925