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 2v4a_1_A DATA FIRST_RESID 29 DATA SEQUENCE VGFGXXXEEW RGEVVHLSWS PRAFLLKNFL SDEECDYIVE KARPKXVKXX DATA SEQUENCE XXXXXXXXXX XXXXXTSTGT WFAKGEDSVI SKIEKRVAQV TXIPLENHEG DATA SEQUENCE LQVLHYHXXX XXXXXXXXXX XXXXXXXEHG GQRVVTXLXY LTTVEEGGET DATA SEQUENCE VLPNAEQKVT GDGWSEcAKR GLAVKPIKGD ALXFYSLKPD GSNDPASLHG DATA SEQUENCE ScPTLKGDKW SATKWIHVAP I 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.983 176.094 -0.185 0.000 1.182 29 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 29 V CB 0.000 31.775 31.823 -0.081 0.000 1.184 30 G N 1.913 110.550 108.800 -0.271 0.000 2.550 30 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.277 30 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.277 30 G C -0.253 174.262 174.900 -0.641 0.000 1.190 30 G CA 1.108 45.989 45.100 -0.365 0.000 0.971 30 G HN 1.823 nan 8.290 nan 0.000 0.559 31 F N 2.564 122.497 119.950 -0.030 0.000 2.706 31 F HA 0.533 5.060 4.527 -0.000 0.000 0.313 31 F C 1.484 177.263 175.800 -0.034 0.000 1.096 31 F CA 1.225 59.207 58.000 -0.030 0.000 1.219 31 F CB 0.845 39.844 39.000 -0.003 0.000 1.051 31 F HN 1.689 nan 8.300 nan 0.000 0.568 37 E N 2.082 122.296 120.200 0.023 0.000 2.250 37 E HA 0.305 4.654 4.350 -0.000 0.000 0.265 37 E C -0.655 175.999 176.600 0.090 0.000 1.033 37 E CA -0.848 55.592 56.400 0.065 0.000 0.888 37 E CB 1.372 31.105 29.700 0.056 0.000 1.151 37 E HN 0.340 nan 8.360 nan 0.000 0.412 38 W N 1.410 122.685 121.300 -0.041 0.000 2.150 38 W HA 0.112 4.771 4.660 -0.000 0.000 0.341 38 W C 0.424 176.941 176.519 -0.003 0.000 1.276 38 W CA -0.055 57.263 57.345 -0.045 0.000 1.238 38 W CB 0.641 30.055 29.460 -0.076 0.000 1.128 38 W HN 0.340 nan 8.180 nan 0.000 0.581 39 R N 3.463 123.282 120.500 -1.135 0.000 2.566 39 R HA 0.219 4.558 4.340 -0.000 0.000 0.388 39 R C 0.545 176.197 176.300 -1.079 0.000 0.989 39 R CA 0.126 55.699 56.100 -0.879 0.000 1.164 39 R CB 0.316 30.347 30.300 -0.447 0.000 1.459 39 R HN 0.661 nan 8.270 nan 0.000 0.553 40 G N 0.233 107.841 108.800 -1.987 0.000 2.535 40 G HA2 0.086 4.046 3.960 -0.000 0.000 0.282 40 G HA3 0.086 4.046 3.960 -0.000 0.000 0.282 40 G C -0.562 174.130 174.900 -0.347 0.000 1.350 40 G CA -0.374 44.212 45.100 -0.856 0.000 1.039 40 G HN 0.111 nan 8.290 nan 0.000 0.509 41 E N -1.231 118.955 120.200 -0.023 0.000 2.360 41 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 41 E C -0.741 175.977 176.600 0.197 0.000 1.022 41 E CA -0.275 56.170 56.400 0.075 0.000 0.887 41 E CB 0.770 30.524 29.700 0.089 0.000 0.990 41 E HN 0.049 nan 8.360 nan 0.000 0.426 42 V N 5.069 125.082 119.914 0.166 0.000 2.495 42 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 42 V C -0.415 175.806 176.094 0.212 0.000 1.031 42 V CA -0.820 61.612 62.300 0.220 0.000 0.871 42 V CB 1.797 33.726 31.823 0.177 0.000 0.988 42 V HN 0.463 nan 8.190 nan 0.000 0.432 43 V N 4.082 124.138 119.914 0.238 0.000 2.378 43 V HA 0.341 4.461 4.120 -0.000 0.000 0.288 43 V C 0.059 176.283 176.094 0.217 0.000 1.016 43 V CA -0.679 61.736 62.300 0.191 0.000 0.840 43 V CB 1.351 33.248 31.823 0.123 0.000 0.994 43 V HN 0.919 nan 8.190 nan 0.000 0.431 44 H N 5.136 124.256 119.070 0.084 0.000 2.848 44 H HA 0.278 4.833 4.556 -0.000 0.000 0.317 44 H C -0.006 175.154 175.328 -0.280 0.000 1.046 44 H CA 0.060 55.983 56.048 -0.209 0.000 1.470 44 H CB 1.218 30.836 29.762 -0.241 0.000 1.483 44 H HN 0.626 nan 8.280 nan 0.000 0.548 45 L N 3.168 123.854 121.223 -0.895 0.000 2.467 45 L HA 0.146 4.486 4.340 -0.000 0.000 0.213 45 L C 0.629 177.048 176.870 -0.752 0.000 1.053 45 L CA 0.197 54.671 54.840 -0.611 0.000 0.847 45 L CB 0.469 42.308 42.059 -0.366 0.000 1.075 45 L HN 0.415 nan 8.230 nan 0.000 0.479 46 S N -2.475 112.559 115.700 -1.109 0.000 2.565 46 S HA 0.237 4.707 4.470 -0.000 0.000 0.274 46 S C -1.551 172.668 174.600 -0.634 0.000 1.144 46 S CA -0.685 57.114 58.200 -0.669 0.000 0.849 46 S CB 0.623 63.614 63.200 -0.348 0.000 1.103 46 S HN 0.223 nan 8.310 nan 0.000 0.455 47 W N 1.941 123.202 121.300 -0.065 0.000 3.211 47 W HA 0.412 5.072 4.660 -0.000 0.000 0.292 47 W C 1.054 177.572 176.519 -0.003 0.000 1.268 47 W CA -0.191 57.173 57.345 0.031 0.000 1.702 47 W CB 0.670 30.165 29.460 0.059 0.000 1.092 47 W HN 0.538 nan 8.180 nan 0.000 0.643 48 S N 1.382 117.165 115.700 0.138 0.000 2.356 48 S HA 0.277 4.747 4.470 -0.000 0.000 0.171 48 S C -2.698 171.901 174.600 -0.002 0.000 1.399 48 S CA -1.452 56.798 58.200 0.085 0.000 1.225 48 S CB 0.401 63.651 63.200 0.083 0.000 1.271 48 S HN -0.280 nan 8.310 nan 0.000 0.427 49 P HA 0.264 nan 4.420 nan 0.000 0.276 49 P C -0.636 176.700 177.300 0.059 0.000 1.244 49 P CA -0.684 62.454 63.100 0.063 0.000 0.801 49 P CB 0.542 32.275 31.700 0.056 0.000 1.006 50 R N 1.363 121.963 120.500 0.166 0.000 2.446 50 R HA 0.417 4.757 4.340 -0.000 0.000 0.314 50 R C -0.755 175.603 176.300 0.097 0.000 1.003 50 R CA 0.142 56.307 56.100 0.108 0.000 1.018 50 R CB -0.691 29.730 30.300 0.202 0.000 0.945 50 R HN 0.599 nan 8.270 nan 0.000 0.419 51 A N 5.085 127.719 122.820 -0.310 0.000 2.520 51 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 51 A C -1.649 175.557 177.584 -0.631 0.000 1.051 51 A CA -0.674 51.226 52.037 -0.228 0.000 0.690 51 A CB 1.122 20.034 19.000 -0.147 0.000 1.281 51 A HN 0.611 nan 8.150 nan 0.000 0.402 52 F N 0.716 120.680 119.950 0.023 0.000 2.578 52 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 52 F C -0.390 175.417 175.800 0.012 0.000 1.094 52 F CA -0.712 57.297 58.000 0.014 0.000 0.923 52 F CB 2.243 41.276 39.000 0.055 0.000 1.230 52 F HN 0.487 nan 8.300 nan 0.000 0.450 53 L N 4.221 125.562 121.223 0.197 0.000 2.275 53 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 53 L C -1.173 175.812 176.870 0.192 0.000 1.046 53 L CA -0.275 54.663 54.840 0.163 0.000 0.805 53 L CB 0.762 42.906 42.059 0.141 0.000 1.193 53 L HN 0.495 nan 8.230 nan 0.000 0.426 54 L N 6.183 127.486 121.223 0.135 0.000 2.276 54 L HA 0.454 4.793 4.340 -0.000 0.000 0.286 54 L C -0.158 176.888 176.870 0.292 0.000 1.024 54 L CA -0.812 54.153 54.840 0.207 0.000 0.826 54 L CB 0.791 42.786 42.059 -0.106 0.000 1.211 54 L HN 0.481 nan 8.230 nan 0.000 0.422 55 K N 3.997 124.628 120.400 0.385 0.000 2.297 55 K HA 0.159 4.479 4.320 -0.000 0.000 0.286 55 K C 0.198 177.059 176.600 0.436 0.000 1.053 55 K CA -0.277 56.203 56.287 0.323 0.000 0.940 55 K CB 0.634 33.271 32.500 0.228 0.000 1.019 55 K HN 0.535 nan 8.250 nan 0.000 0.475 56 N N 2.159 121.057 118.700 0.329 0.000 2.738 56 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 56 N C 0.393 176.183 175.510 0.466 0.000 1.047 56 N CA 0.378 53.623 53.050 0.325 0.000 0.707 56 N CB -1.200 37.445 38.487 0.262 0.000 0.937 56 N HN 0.573 nan 8.380 nan 0.000 0.545 57 F N 0.515 120.524 119.950 0.099 0.000 2.186 57 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 57 F C 1.056 176.677 175.800 -0.299 0.000 1.090 57 F CA 1.079 58.828 58.000 -0.418 0.000 1.307 57 F CB 0.306 38.981 39.000 -0.542 0.000 1.019 57 F HN 0.143 nan 8.300 nan 0.000 0.489 58 L N 0.758 121.922 121.223 -0.099 0.000 2.325 58 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 58 L C 0.554 177.413 176.870 -0.018 0.000 1.023 58 L CA -0.995 53.768 54.840 -0.127 0.000 0.811 58 L CB 1.480 43.509 42.059 -0.050 0.000 1.249 58 L HN 0.015 nan 8.230 nan 0.000 0.431 59 S N -0.304 115.375 115.700 -0.036 0.000 2.593 59 S HA 0.065 4.535 4.470 -0.000 0.000 0.269 59 S C 0.503 175.103 174.600 -0.000 0.000 1.334 59 S CA -0.610 57.590 58.200 -0.000 0.000 1.015 59 S CB 1.218 64.407 63.200 -0.017 0.000 0.912 59 S HN 0.598 nan 8.310 nan 0.000 0.541 60 D N 1.286 121.692 120.400 0.010 0.000 2.149 60 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 60 D C 1.789 178.083 176.300 -0.010 0.000 0.990 60 D CA 1.693 55.696 54.000 0.004 0.000 0.839 60 D CB -0.345 40.459 40.800 0.006 0.000 0.948 60 D HN 0.762 nan 8.370 nan 0.000 0.460 61 E N 0.589 120.781 120.200 -0.014 0.000 2.077 61 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 61 E C 2.010 178.606 176.600 -0.007 0.000 0.989 61 E CA 0.885 57.277 56.400 -0.015 0.000 0.800 61 E CB -0.096 29.589 29.700 -0.025 0.000 0.746 61 E HN 0.411 nan 8.360 nan 0.000 0.452 62 E N -0.210 119.972 120.200 -0.030 0.000 2.072 62 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 62 E C 2.114 178.714 176.600 0.000 0.000 0.985 62 E CA 1.214 57.593 56.400 -0.035 0.000 0.801 62 E CB -0.170 29.477 29.700 -0.089 0.000 0.750 62 E HN 0.284 nan 8.360 nan 0.000 0.452 63 C N 1.372 120.662 119.300 -0.015 0.000 2.413 63 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 63 C C 2.217 177.162 174.990 -0.074 0.000 1.236 63 C CA 0.750 59.752 59.018 -0.027 0.000 1.735 63 C CB -0.802 26.933 27.740 -0.008 0.000 2.031 63 C HN 0.452 nan 8.230 nan 0.000 0.474 64 D N -0.756 119.603 120.400 -0.069 0.000 2.117 64 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 64 D C 1.715 177.948 176.300 -0.111 0.000 0.987 64 D CA 1.203 55.134 54.000 -0.114 0.000 0.829 64 D CB -0.588 40.169 40.800 -0.070 0.000 0.961 64 D HN 0.664 nan 8.370 nan 0.000 0.460 65 Y N 1.299 121.517 120.300 -0.137 0.000 2.097 65 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 65 Y C 2.201 178.009 175.900 -0.153 0.000 1.152 65 Y CA 1.489 59.510 58.100 -0.132 0.000 1.136 65 Y CB -0.365 38.021 38.460 -0.123 0.000 0.975 65 Y HN -0.085 nan 8.280 nan 0.000 0.498 66 I N -1.062 119.467 120.570 -0.068 0.000 2.226 66 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 66 I C 2.248 178.243 176.117 -0.204 0.000 1.100 66 I CA 1.248 62.461 61.300 -0.145 0.000 1.374 66 I CB -0.575 37.388 38.000 -0.062 0.000 1.057 66 I HN 0.129 nan 8.210 nan 0.000 0.413 67 V N 0.664 120.388 119.914 -0.317 0.000 2.255 67 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 67 V C 2.512 178.309 176.094 -0.495 0.000 1.051 67 V CA 1.857 63.768 62.300 -0.649 0.000 1.018 67 V CB -0.605 30.613 31.823 -1.009 0.000 0.641 67 V HN 0.407 nan 8.190 nan 0.000 0.445 68 E N -0.102 119.866 120.200 -0.387 0.000 2.107 68 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 68 E C 2.151 178.608 176.600 -0.237 0.000 0.982 68 E CA 1.013 57.240 56.400 -0.287 0.000 0.809 68 E CB -0.259 29.292 29.700 -0.248 0.000 0.756 68 E HN 0.458 nan 8.360 nan 0.000 0.459 69 K N 1.180 121.371 120.400 -0.349 0.000 2.097 69 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 69 K C 1.843 178.508 176.600 0.108 0.000 1.050 69 K CA 1.351 57.502 56.287 -0.226 0.000 0.938 69 K CB -0.329 31.886 32.500 -0.475 0.000 0.718 69 K HN 0.062 nan 8.250 nan 0.000 0.442 70 A N 0.483 123.411 122.820 0.180 0.000 1.970 70 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 70 A C 2.128 179.837 177.584 0.208 0.000 1.170 70 A CA 1.226 53.449 52.037 0.310 0.000 0.645 70 A CB -0.522 18.732 19.000 0.423 0.000 0.816 70 A HN 0.366 nan 8.150 nan 0.000 0.447 71 R N 0.364 120.957 120.500 0.154 0.000 2.133 71 R HA -0.173 4.167 4.340 -0.000 0.000 0.245 71 R C -0.714 175.683 176.300 0.162 0.000 1.137 71 R CA 2.310 58.539 56.100 0.216 0.000 0.947 71 R CB -1.256 29.098 30.300 0.089 0.000 0.865 71 R HN 0.477 nan 8.270 nan 0.000 0.437 72 P HA -0.015 nan 4.420 nan 0.000 0.233 72 P C -0.525 176.806 177.300 0.052 0.000 1.167 72 P CA 0.975 64.114 63.100 0.065 0.000 0.770 72 P CB 0.116 31.839 31.700 0.039 0.000 0.837 95 S N 1.418 117.100 115.700 -0.029 0.000 2.593 95 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 95 S C 0.303 174.852 174.600 -0.085 0.000 1.334 95 S CA 0.020 58.143 58.200 -0.128 0.000 1.015 95 S CB 0.345 63.270 63.200 -0.458 0.000 0.912 95 S HN 1.164 nan 8.310 nan 0.000 0.541 96 T N -1.336 113.177 114.554 -0.069 0.000 2.952 96 T HA 0.845 5.195 4.350 -0.000 0.000 0.286 96 T C 0.223 174.874 174.700 -0.081 0.000 1.024 96 T CA -0.375 61.688 62.100 -0.061 0.000 1.029 96 T CB 1.259 70.123 68.868 -0.006 0.000 1.094 96 T HN 1.260 nan 8.240 nan 0.000 0.515 97 G N -0.867 107.921 108.800 -0.020 0.000 2.649 97 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 97 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 97 G C -1.232 173.705 174.900 0.061 0.000 1.426 97 G CA -0.510 44.605 45.100 0.027 0.000 0.794 97 G HN 0.938 nan 8.290 nan 0.000 0.483 98 T N -1.015 113.599 114.554 0.099 0.000 2.739 98 T HA 0.625 4.975 4.350 -0.000 0.000 0.303 98 T C -2.286 172.502 174.700 0.147 0.000 1.389 98 T CA -0.567 61.566 62.100 0.056 0.000 1.001 98 T CB 1.539 70.362 68.868 -0.076 0.000 1.436 98 T HN 0.751 nan 8.240 nan 0.000 0.500 99 W N 3.014 124.213 121.300 -0.168 0.000 2.883 99 W HA 0.651 5.311 4.660 -0.000 0.000 0.335 99 W C -2.483 173.908 176.519 -0.213 0.000 1.083 99 W CA -1.115 56.191 57.345 -0.064 0.000 1.233 99 W CB 1.531 30.996 29.460 0.009 0.000 1.412 99 W HN 0.589 nan 8.180 nan 0.000 0.490 100 F N 3.652 123.293 119.950 -0.516 0.000 2.458 100 F HA 0.548 5.075 4.527 -0.000 0.000 0.336 100 F C 0.962 176.362 175.800 -0.667 0.000 1.114 100 F CA -0.656 57.114 58.000 -0.383 0.000 0.987 100 F CB 1.483 40.338 39.000 -0.241 0.000 1.130 100 F HN 0.399 nan 8.300 nan 0.000 0.458 101 A N 3.492 126.258 122.820 -0.091 0.000 2.483 101 A HA 0.167 4.487 4.320 -0.000 0.000 0.238 101 A C 0.320 177.885 177.584 -0.032 0.000 1.070 101 A CA -0.533 51.510 52.037 0.009 0.000 0.770 101 A CB 0.110 19.201 19.000 0.150 0.000 1.008 101 A HN 0.818 nan 8.150 nan 0.000 0.497 102 K N 1.095 121.491 120.400 -0.007 0.000 2.491 102 K HA 0.231 4.551 4.320 -0.000 0.000 0.279 102 K C 1.214 177.809 176.600 -0.008 0.000 1.026 102 K CA 1.252 57.530 56.287 -0.014 0.000 1.070 102 K CB -0.320 32.199 32.500 0.032 0.000 0.887 102 K HN 1.707 nan 8.250 nan 0.000 0.481 103 G N 3.057 111.837 108.800 -0.034 0.000 2.184 103 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 103 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 103 G C 0.656 175.552 174.900 -0.006 0.000 0.975 103 G CA 0.614 45.696 45.100 -0.029 0.000 0.642 103 G HN 0.847 nan 8.290 nan 0.000 0.536 104 E N 0.093 120.305 120.200 0.020 0.000 2.150 104 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 104 E C 0.586 177.220 176.600 0.056 0.000 0.985 104 E CA 1.021 57.460 56.400 0.065 0.000 0.814 104 E CB 0.066 29.849 29.700 0.138 0.000 0.752 104 E HN 0.553 nan 8.360 nan 0.000 0.466 105 D N -0.763 119.642 120.400 0.008 0.000 2.646 105 D HA 0.039 4.679 4.640 -0.000 0.000 0.245 105 D C 0.717 176.980 176.300 -0.061 0.000 1.099 105 D CA 0.130 54.125 54.000 -0.008 0.000 0.849 105 D CB 1.993 42.752 40.800 -0.070 0.000 1.448 105 D HN 0.096 nan 8.370 nan 0.000 0.489 106 S N 2.158 117.823 115.700 -0.059 0.000 2.355 106 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 106 S C 1.981 176.478 174.600 -0.172 0.000 1.031 106 S CA 1.027 59.167 58.200 -0.101 0.000 0.993 106 S CB -0.494 62.654 63.200 -0.086 0.000 0.859 106 S HN 0.383 nan 8.310 nan 0.000 0.453 107 V N 2.429 122.176 119.914 -0.279 0.000 2.295 107 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 107 V C 2.504 178.430 176.094 -0.279 0.000 1.049 107 V CA 1.862 63.917 62.300 -0.408 0.000 1.024 107 V CB -0.838 30.413 31.823 -0.954 0.000 0.648 107 V HN 0.467 nan 8.190 nan 0.000 0.447 108 I N 0.076 120.510 120.570 -0.227 0.000 2.208 108 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 108 I C 2.590 178.607 176.117 -0.166 0.000 1.097 108 I CA 1.623 62.799 61.300 -0.207 0.000 1.363 108 I CB -0.438 37.384 38.000 -0.297 0.000 1.051 108 I HN 0.239 nan 8.210 nan 0.000 0.413 109 S N 0.341 115.955 115.700 -0.144 0.000 2.383 109 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 109 S C 1.990 176.521 174.600 -0.114 0.000 1.030 109 S CA 1.541 59.672 58.200 -0.115 0.000 1.002 109 S CB -0.250 62.894 63.200 -0.094 0.000 0.829 109 S HN 0.382 nan 8.310 nan 0.000 0.467 110 K N 1.123 121.446 120.400 -0.129 0.000 2.032 110 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 110 K C 1.909 178.428 176.600 -0.134 0.000 1.048 110 K CA 1.501 57.714 56.287 -0.123 0.000 0.927 110 K CB -0.317 32.099 32.500 -0.140 0.000 0.712 110 K HN 0.308 nan 8.250 nan 0.000 0.441 111 I N 1.180 121.654 120.570 -0.161 0.000 2.226 111 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 111 I C 2.153 178.211 176.117 -0.097 0.000 1.100 111 I CA 1.444 62.637 61.300 -0.178 0.000 1.374 111 I CB -0.266 37.629 38.000 -0.174 0.000 1.057 111 I HN 0.295 nan 8.210 nan 0.000 0.413 112 E N 0.960 121.110 120.200 -0.082 0.000 2.077 112 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 112 E C 2.150 178.718 176.600 -0.054 0.000 0.989 112 E CA 1.181 57.552 56.400 -0.048 0.000 0.800 112 E CB -0.057 29.598 29.700 -0.076 0.000 0.746 112 E HN 0.458 nan 8.360 nan 0.000 0.452 113 K N 0.598 120.956 120.400 -0.069 0.000 2.063 113 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 113 K C 2.240 178.863 176.600 0.038 0.000 1.048 113 K CA 1.085 57.350 56.287 -0.037 0.000 0.928 113 K CB -0.141 32.340 32.500 -0.032 0.000 0.713 113 K HN -0.028 nan 8.250 nan 0.000 0.442 114 R N 0.899 121.400 120.500 0.003 0.000 2.105 114 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 114 R C 2.032 178.452 176.300 0.200 0.000 1.135 114 R CA 1.231 57.343 56.100 0.019 0.000 0.967 114 R CB -0.141 30.005 30.300 -0.257 0.000 0.861 114 R HN 0.009 nan 8.270 nan 0.000 0.442 115 V N 0.883 120.942 119.914 0.242 0.000 2.307 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 115 V C 2.493 178.750 176.094 0.272 0.000 1.045 115 V CA 1.859 64.329 62.300 0.282 0.000 1.024 115 V CB -0.741 31.206 31.823 0.207 0.000 0.651 115 V HN 0.539 nan 8.190 nan 0.000 0.449 116 A N -0.648 122.326 122.820 0.256 0.000 1.892 116 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 116 A C 2.171 180.037 177.584 0.471 0.000 1.188 116 A CA 2.308 54.517 52.037 0.287 0.000 0.631 116 A CB -0.602 18.359 19.000 -0.065 0.000 0.822 116 A HN 0.638 nan 8.150 nan 0.000 0.447 117 Q N -1.087 118.952 119.800 0.398 0.000 2.061 117 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 117 Q C 2.176 178.289 176.000 0.187 0.000 0.984 117 Q CA 1.701 57.664 55.803 0.267 0.000 0.846 117 Q CB -0.461 28.395 28.738 0.196 0.000 0.902 117 Q HN 0.501 nan 8.270 nan 0.000 0.421 118 V N 1.153 121.193 119.914 0.210 0.000 2.453 118 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 118 V C 1.471 177.613 176.094 0.079 0.000 1.048 118 V CA 1.650 64.044 62.300 0.156 0.000 1.049 118 V CB -0.272 31.647 31.823 0.161 0.000 0.672 118 V HN 0.573 nan 8.190 nan 0.000 0.457 122 P HA 0.203 nan 4.420 nan 0.000 0.272 122 P C 0.700 177.772 177.300 -0.381 0.000 1.223 122 P CA -0.222 62.471 63.100 -0.678 0.000 0.784 122 P CB 1.345 32.794 31.700 -0.418 0.000 0.923 123 L N 1.040 121.915 121.223 -0.581 0.000 2.191 123 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 123 L C 2.557 179.294 176.870 -0.221 0.000 1.103 123 L CA 1.398 55.883 54.840 -0.592 0.000 0.769 123 L CB -0.781 41.016 42.059 -0.438 0.000 0.908 123 L HN 0.491 nan 8.230 nan 0.000 0.438 124 E N -0.009 120.111 120.200 -0.133 0.000 2.219 124 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 124 E C 1.045 177.675 176.600 0.051 0.000 0.998 124 E CA 1.587 57.965 56.400 -0.036 0.000 0.818 124 E CB -0.632 29.044 29.700 -0.040 0.000 0.741 124 E HN 0.523 nan 8.360 nan 0.000 0.477 125 N N 0.198 118.985 118.700 0.145 0.000 2.398 125 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 125 N C -0.131 175.561 175.510 0.304 0.000 1.122 125 N CA 0.278 53.454 53.050 0.211 0.000 0.866 125 N CB -0.040 38.572 38.487 0.208 0.000 0.970 125 N HN 0.387 nan 8.380 nan 0.000 0.462 126 H N 0.579 119.697 119.070 0.079 0.000 2.487 126 H HA 0.202 4.758 4.556 -0.000 0.000 0.333 126 H C 0.185 175.620 175.328 0.179 0.000 1.114 126 H CA -0.512 55.613 56.048 0.129 0.000 1.310 126 H CB 1.436 31.227 29.762 0.049 0.000 1.462 126 H HN 0.134 nan 8.280 nan 0.000 0.516 127 E N 1.199 121.634 120.200 0.391 0.000 2.605 127 E HA 0.095 4.445 4.350 -0.000 0.000 0.255 127 E C 0.821 177.582 176.600 0.270 0.000 1.369 127 E CA -0.485 56.178 56.400 0.439 0.000 1.017 127 E CB 0.626 30.736 29.700 0.684 0.000 1.086 127 E HN 0.671 nan 8.360 nan 0.000 0.605 128 G N -0.196 108.706 108.800 0.170 0.000 2.514 128 G HA2 0.333 4.292 3.960 -0.000 0.000 0.245 128 G HA3 0.333 4.292 3.960 -0.000 0.000 0.245 128 G C -1.047 173.468 174.900 -0.642 0.000 1.488 128 G CA -0.397 44.469 45.100 -0.389 0.000 1.063 128 G HN 0.229 nan 8.290 nan 0.000 0.557 129 L N -0.722 119.971 121.223 -0.883 0.000 2.381 129 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 129 L C -0.194 176.510 176.870 -0.276 0.000 0.988 129 L CA -0.560 54.042 54.840 -0.396 0.000 0.824 129 L CB 2.093 44.053 42.059 -0.167 0.000 1.263 129 L HN 0.578 nan 8.230 nan 0.000 0.410 130 Q N 3.903 123.746 119.800 0.071 0.000 2.278 130 Q HA 0.582 4.922 4.340 -0.000 0.000 0.257 130 Q C -1.716 174.422 176.000 0.231 0.000 0.928 130 Q CA -0.616 55.399 55.803 0.353 0.000 0.932 130 Q CB 1.584 30.663 28.738 0.568 0.000 1.221 130 Q HN 0.591 nan 8.270 nan 0.000 0.434 131 V N 5.904 125.976 119.914 0.264 0.000 2.459 131 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 131 V C -0.246 175.965 176.094 0.195 0.000 1.029 131 V CA -0.653 61.804 62.300 0.263 0.000 0.874 131 V CB 1.585 33.636 31.823 0.379 0.000 0.985 131 V HN 0.756 nan 8.190 nan 0.000 0.438 132 L N 4.127 125.434 121.223 0.140 0.000 2.354 132 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 132 L C -0.536 176.223 176.870 -0.185 0.000 1.005 132 L CA -0.607 54.191 54.840 -0.071 0.000 0.819 132 L CB 2.094 44.033 42.059 -0.200 0.000 1.311 132 L HN 0.688 nan 8.230 nan 0.000 0.423 133 H N 2.001 120.700 119.070 -0.619 0.000 2.727 133 H HA 0.370 4.926 4.556 -0.000 0.000 0.330 133 H C -1.471 173.387 175.328 -0.784 0.000 0.986 133 H CA -0.682 54.783 56.048 -0.971 0.000 1.251 133 H CB 1.190 29.963 29.762 -1.650 0.000 1.493 133 H HN 0.431 nan 8.280 nan 0.000 0.515 134 Y N 3.143 123.159 120.300 -0.474 0.000 2.309 134 Y HA 0.175 4.725 4.550 -0.000 0.000 0.327 134 Y C 0.254 175.725 175.900 -0.714 0.000 1.172 134 Y CA 0.081 57.946 58.100 -0.392 0.000 1.280 134 Y CB 0.802 39.177 38.460 -0.142 0.000 1.234 134 Y HN 0.687 nan 8.280 nan 0.000 0.512 157 H N 0.834 119.855 119.070 -0.082 0.000 2.539 157 H HA 0.397 4.953 4.556 -0.000 0.000 0.269 157 H C 1.154 176.270 175.328 -0.353 0.000 0.980 157 H CA 1.553 57.502 56.048 -0.164 0.000 1.152 157 H CB 1.375 31.075 29.762 -0.104 0.000 1.407 157 H HN 0.553 nan 8.280 nan 0.000 0.564 158 G N -0.834 107.902 108.800 -0.107 0.000 2.179 158 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.220 158 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.220 158 G C 0.909 175.881 174.900 0.120 0.000 0.990 158 G CA 0.179 45.221 45.100 -0.097 0.000 0.646 158 G HN 0.924 nan 8.290 nan 0.000 0.517 159 G N -0.429 108.459 108.800 0.146 0.000 2.552 159 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.265 159 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.265 159 G C 0.022 175.089 174.900 0.278 0.000 1.234 159 G CA 0.449 45.653 45.100 0.173 0.000 0.944 159 G HN 1.122 nan 8.290 nan 0.000 0.568 160 Q N 1.059 120.958 119.800 0.165 0.000 2.364 160 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 160 Q C 1.103 177.095 176.000 -0.014 0.000 0.999 160 Q CA 0.046 55.899 55.803 0.083 0.000 0.886 160 Q CB 0.524 29.293 28.738 0.052 0.000 1.243 160 Q HN 0.528 nan 8.270 nan 0.000 0.415 161 R N 0.630 120.987 120.500 -0.239 0.000 2.570 161 R HA 0.042 4.382 4.340 -0.000 0.000 0.277 161 R C 0.869 177.103 176.300 -0.111 0.000 1.039 161 R CA -0.023 55.850 56.100 -0.378 0.000 1.065 161 R CB 0.544 30.635 30.300 -0.348 0.000 0.964 161 R HN 0.436 nan 8.270 nan 0.000 0.428 162 V N 3.226 123.091 119.914 -0.081 0.000 3.350 162 V HA 0.185 4.305 4.120 -0.000 0.000 0.246 162 V C -0.448 175.610 176.094 -0.060 0.000 1.363 162 V CA 0.483 62.791 62.300 0.013 0.000 1.162 162 V CB 1.315 33.183 31.823 0.074 0.000 0.947 162 V HN 0.378 nan 8.190 nan 0.000 0.454 163 V N 0.664 120.465 119.914 -0.188 0.000 2.760 163 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 163 V C -0.099 175.755 176.094 -0.399 0.000 1.077 163 V CA -0.269 61.786 62.300 -0.408 0.000 0.910 163 V CB 1.981 33.486 31.823 -0.530 0.000 1.008 163 V HN 0.376 nan 8.190 nan 0.000 0.424 169 L N 1.376 122.749 121.223 0.250 0.000 2.529 169 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 169 L C 0.546 177.490 176.870 0.122 0.000 1.113 169 L CA 0.834 55.765 54.840 0.151 0.000 0.861 169 L CB 0.166 42.303 42.059 0.129 0.000 1.012 169 L HN 0.758 nan 8.230 nan 0.000 0.461 170 T N -4.434 110.237 114.554 0.194 0.000 2.900 170 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 170 T C -0.254 174.527 174.700 0.134 0.000 1.142 170 T CA -0.602 61.585 62.100 0.146 0.000 1.007 170 T CB 2.097 71.085 68.868 0.200 0.000 1.156 170 T HN -0.233 nan 8.240 nan 0.000 0.490 171 T N 1.904 116.505 114.554 0.077 0.000 2.817 171 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 171 T C -0.183 174.534 174.700 0.028 0.000 0.964 171 T CA -0.482 61.637 62.100 0.031 0.000 1.085 171 T CB 0.805 69.679 68.868 0.010 0.000 0.921 171 T HN 0.609 nan 8.240 nan 0.000 0.502 172 V N 3.801 123.710 119.914 -0.008 0.000 2.357 172 V HA 0.225 4.345 4.120 -0.000 0.000 0.284 172 V C 1.451 177.520 176.094 -0.041 0.000 1.018 172 V CA -0.543 61.754 62.300 -0.007 0.000 0.841 172 V CB 1.284 33.102 31.823 -0.008 0.000 0.991 172 V HN 0.999 nan 8.190 nan 0.000 0.437 173 E N 3.780 123.963 120.200 -0.027 0.000 2.077 173 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 173 E C 0.709 177.272 176.600 -0.062 0.000 0.989 173 E CA 1.160 57.533 56.400 -0.044 0.000 0.800 173 E CB 0.422 30.107 29.700 -0.025 0.000 0.746 173 E HN 0.772 nan 8.360 nan 0.000 0.452 174 E N -1.322 118.850 120.200 -0.045 0.000 2.290 174 E HA 0.409 4.759 4.350 -0.000 0.000 0.274 174 E C -0.441 176.141 176.600 -0.031 0.000 0.889 174 E CA -0.011 56.361 56.400 -0.047 0.000 0.760 174 E CB 1.561 31.242 29.700 -0.032 0.000 1.206 174 E HN 0.350 nan 8.360 nan 0.000 0.419 175 G N 2.191 110.975 108.800 -0.027 0.000 2.645 175 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.239 175 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.239 175 G C 0.779 175.664 174.900 -0.025 0.000 1.331 175 G CA 0.165 45.260 45.100 -0.010 0.000 0.890 175 G HN 1.679 nan 8.290 nan 0.000 0.572 176 G N -1.335 107.444 108.800 -0.035 0.000 2.175 176 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.265 176 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.265 176 G C 0.309 175.170 174.900 -0.066 0.000 0.979 176 G CA 1.741 46.796 45.100 -0.074 0.000 0.663 176 G HN 1.491 nan 8.290 nan 0.000 0.533 177 E N 1.080 121.272 120.200 -0.013 0.000 2.415 177 E HA 0.417 4.767 4.350 -0.000 0.000 0.262 177 E C 0.865 177.486 176.600 0.035 0.000 1.038 177 E CA 0.650 57.069 56.400 0.032 0.000 0.921 177 E CB 0.377 30.164 29.700 0.146 0.000 0.950 177 E HN 0.202 nan 8.360 nan 0.000 0.438 178 T N 1.686 116.296 114.554 0.093 0.000 2.870 178 T HA 0.267 4.617 4.350 -0.000 0.000 0.300 178 T C -0.423 174.310 174.700 0.056 0.000 0.989 178 T CA -0.464 61.712 62.100 0.127 0.000 1.139 178 T CB 0.647 69.647 68.868 0.219 0.000 0.920 178 T HN 0.218 nan 8.240 nan 0.000 0.537 179 V N 4.994 124.929 119.914 0.035 0.000 2.680 179 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 179 V C -1.405 174.668 176.094 -0.034 0.000 1.052 179 V CA -1.010 61.274 62.300 -0.026 0.000 0.908 179 V CB 1.611 33.417 31.823 -0.028 0.000 1.001 179 V HN 0.753 nan 8.190 nan 0.000 0.431 180 L N 8.860 130.023 121.223 -0.100 0.000 2.384 180 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 180 L C -1.727 175.084 176.870 -0.099 0.000 1.024 180 L CA -1.111 53.659 54.840 -0.117 0.000 0.899 180 L CB 1.810 43.733 42.059 -0.227 0.000 1.243 180 L HN 0.493 nan 8.230 nan 0.000 0.449 181 P HA -0.008 nan 4.420 nan 0.000 0.229 181 P C 0.383 177.651 177.300 -0.054 0.000 1.160 181 P CA 0.864 63.928 63.100 -0.059 0.000 0.777 181 P CB 0.374 32.051 31.700 -0.038 0.000 0.814 182 N N -0.392 118.280 118.700 -0.048 0.000 2.230 182 N HA 0.163 4.903 4.740 -0.000 0.000 0.202 182 N C 0.673 176.157 175.510 -0.045 0.000 1.119 182 N CA -0.122 52.907 53.050 -0.036 0.000 0.851 182 N CB -0.075 38.402 38.487 -0.017 0.000 0.990 182 N HN 0.078 nan 8.380 nan 0.000 0.497 183 A N 1.125 123.901 122.820 -0.073 0.000 2.448 183 A HA 0.042 4.362 4.320 -0.000 0.000 0.239 183 A C 1.374 178.920 177.584 -0.064 0.000 1.080 183 A CA -0.174 51.813 52.037 -0.083 0.000 0.779 183 A CB 0.296 19.217 19.000 -0.131 0.000 1.026 183 A HN 0.439 nan 8.150 nan 0.000 0.499 184 E N -0.002 120.169 120.200 -0.048 0.000 2.347 184 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 184 E C -0.004 176.565 176.600 -0.052 0.000 1.008 184 E CA 0.828 57.208 56.400 -0.032 0.000 0.852 184 E CB -0.062 29.639 29.700 0.002 0.000 0.783 184 E HN 0.650 nan 8.360 nan 0.000 0.505 185 Q N 1.232 120.981 119.800 -0.086 0.000 2.266 185 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 185 Q C -1.132 174.782 176.000 -0.143 0.000 0.985 185 Q CA -0.672 55.065 55.803 -0.111 0.000 0.873 185 Q CB 1.963 30.615 28.738 -0.144 0.000 1.306 185 Q HN 0.175 nan 8.270 nan 0.000 0.447 186 K N -0.963 119.346 120.400 -0.152 0.000 2.324 186 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 186 K C -0.487 175.952 176.600 -0.269 0.000 0.932 186 K CA -1.124 55.044 56.287 -0.199 0.000 0.799 186 K CB 1.367 33.780 32.500 -0.145 0.000 1.154 186 K HN 0.385 nan 8.250 nan 0.000 0.425 187 V N -0.268 119.380 119.914 -0.443 0.000 2.924 187 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 187 V C -0.082 175.776 176.094 -0.394 0.000 1.073 187 V CA 0.026 61.935 62.300 -0.650 0.000 1.098 187 V CB 0.680 31.533 31.823 -1.618 0.000 1.000 187 V HN 1.029 nan 8.190 nan 0.000 0.484 188 T N 0.226 114.649 114.554 -0.218 0.000 2.903 188 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 188 T C 0.342 175.148 174.700 0.177 0.000 1.093 188 T CA 0.137 62.229 62.100 -0.013 0.000 1.002 188 T CB 1.171 70.034 68.868 -0.008 0.000 1.127 188 T HN 2.561 nan 8.240 nan 0.000 0.488 189 G N 1.829 110.726 108.800 0.162 0.000 2.553 189 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.242 189 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.242 189 G C -0.885 174.130 174.900 0.192 0.000 1.277 189 G CA -0.120 45.074 45.100 0.156 0.000 0.910 189 G HN 1.054 nan 8.290 nan 0.000 0.576 190 D N 1.491 121.950 120.400 0.098 0.000 2.531 190 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 190 D C 1.371 177.602 176.300 -0.114 0.000 1.144 190 D CA 2.543 56.547 54.000 0.008 0.000 0.869 190 D CB 0.219 41.008 40.800 -0.019 0.000 1.160 190 D HN 1.986 nan 8.370 nan 0.000 0.484 191 G N 1.404 110.114 108.800 -0.150 0.000 2.176 191 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 191 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 191 G C -0.288 174.348 174.900 -0.440 0.000 0.979 191 G CA -0.380 44.527 45.100 -0.322 0.000 0.641 191 G HN 0.459 nan 8.290 nan 0.000 0.530 192 W N 1.985 123.268 121.300 -0.028 0.000 2.429 192 W HA 0.640 5.299 4.660 -0.000 0.000 0.314 192 W C 1.021 177.523 176.519 -0.029 0.000 1.062 192 W CA -0.374 56.951 57.345 -0.033 0.000 1.211 192 W CB 1.352 30.792 29.460 -0.033 0.000 1.305 192 W HN 0.438 nan 8.180 nan 0.000 0.476 193 S N 1.256 117.081 115.700 0.207 0.000 2.589 193 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 193 S C 1.093 175.755 174.600 0.104 0.000 1.342 193 S CA -0.256 58.010 58.200 0.110 0.000 1.005 193 S CB 1.130 64.372 63.200 0.070 0.000 0.909 193 S HN 0.569 nan 8.310 nan 0.000 0.555 194 E N 0.077 120.313 120.200 0.059 0.000 2.110 194 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 194 E C 2.223 178.838 176.600 0.025 0.000 0.988 194 E CA 1.215 57.638 56.400 0.039 0.000 0.804 194 E CB -1.021 28.694 29.700 0.024 0.000 0.745 194 E HN 0.780 nan 8.360 nan 0.000 0.458 195 c N 1.099 119.714 118.600 0.024 0.000 2.413 195 c HA -0.070 4.500 4.570 -0.000 0.000 0.277 195 c C 2.901 176.994 174.090 0.004 0.000 1.228 195 c CA 1.463 57.798 56.329 0.011 0.000 1.731 195 c CB -1.047 41.469 42.510 0.010 0.000 2.042 195 c HN 0.469 nan 8.230 nan 0.000 0.468 196 A N 0.345 123.185 122.820 0.033 0.000 1.948 196 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 196 A C 2.182 179.713 177.584 -0.088 0.000 1.177 196 A CA 1.997 54.044 52.037 0.017 0.000 0.636 196 A CB -0.706 18.405 19.000 0.186 0.000 0.815 196 A HN 0.806 nan 8.150 nan 0.000 0.449 197 K N -0.679 119.690 120.400 -0.051 0.000 2.515 197 K HA -0.059 4.261 4.320 -0.000 0.000 0.196 197 K C 1.802 178.345 176.600 -0.095 0.000 1.038 197 K CA 0.740 56.970 56.287 -0.095 0.000 0.967 197 K CB -0.116 32.367 32.500 -0.027 0.000 0.780 197 K HN 0.437 nan 8.250 nan 0.000 0.483 198 R N 0.068 120.524 120.500 -0.075 0.000 2.280 198 R HA -0.018 4.322 4.340 -0.000 0.000 0.207 198 R C 1.056 177.303 176.300 -0.089 0.000 1.043 198 R CA 0.626 56.686 56.100 -0.067 0.000 1.006 198 R CB 0.276 30.549 30.300 -0.045 0.000 0.885 198 R HN 0.209 nan 8.270 nan 0.000 0.467 199 G N -0.385 108.338 108.800 -0.130 0.000 2.578 199 G HA2 0.249 4.208 3.960 -0.000 0.000 0.302 199 G HA3 0.249 4.208 3.960 -0.000 0.000 0.302 199 G C -1.979 172.789 174.900 -0.221 0.000 1.243 199 G CA -0.900 44.111 45.100 -0.147 0.000 0.843 199 G HN 0.014 nan 8.290 nan 0.000 0.486 200 L N 1.076 122.171 121.223 -0.215 0.000 2.380 200 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 200 L C 0.389 177.094 176.870 -0.274 0.000 1.138 200 L CA 0.166 54.843 54.840 -0.272 0.000 0.832 200 L CB 0.647 42.566 42.059 -0.233 0.000 1.124 200 L HN 1.227 nan 8.230 nan 0.000 0.454 201 A N 4.433 127.022 122.820 -0.385 0.000 2.515 201 A HA 0.866 5.186 4.320 -0.000 0.000 0.296 201 A C -1.549 175.978 177.584 -0.095 0.000 1.094 201 A CA -0.597 51.291 52.037 -0.248 0.000 0.718 201 A CB 1.876 20.703 19.000 -0.289 0.000 1.307 201 A HN 0.538 nan 8.150 nan 0.000 0.408 202 V N 2.166 122.158 119.914 0.130 0.000 2.577 202 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 202 V C -0.581 175.586 176.094 0.122 0.000 1.042 202 V CA -1.035 61.386 62.300 0.201 0.000 0.872 202 V CB 1.942 33.853 31.823 0.146 0.000 0.998 202 V HN 0.847 nan 8.190 nan 0.000 0.423 203 K N 4.446 124.884 120.400 0.063 0.000 2.322 203 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 203 K C -2.613 173.713 176.600 -0.457 0.000 1.042 203 K CA -1.728 54.455 56.287 -0.174 0.000 0.958 203 K CB 1.036 33.386 32.500 -0.250 0.000 0.984 203 K HN 0.337 nan 8.250 nan 0.000 0.473 204 P HA 0.250 nan 4.420 nan 0.000 0.275 204 P C -0.500 176.607 177.300 -0.323 0.000 1.276 204 P CA 0.092 62.722 63.100 -0.784 0.000 0.782 204 P CB 0.254 31.742 31.700 -0.353 0.000 0.851 205 I N 2.752 123.182 120.570 -0.234 0.000 2.436 205 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 205 I C 0.700 176.877 176.117 0.101 0.000 1.010 205 I CA -1.236 60.046 61.300 -0.030 0.000 1.098 205 I CB 1.888 39.874 38.000 -0.022 0.000 1.266 205 I HN 0.162 nan 8.210 nan 0.000 0.434 206 K N 4.679 125.137 120.400 0.095 0.000 2.491 206 K HA 0.125 4.445 4.320 -0.000 0.000 0.279 206 K C 1.076 177.754 176.600 0.129 0.000 1.026 206 K CA 1.450 57.809 56.287 0.121 0.000 1.070 206 K CB 0.123 32.666 32.500 0.072 0.000 0.887 206 K HN 0.948 nan 8.250 nan 0.000 0.481 207 G N 3.223 112.114 108.800 0.153 0.000 2.258 207 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 207 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 207 G C -0.308 174.710 174.900 0.197 0.000 1.006 207 G CA 0.123 45.308 45.100 0.142 0.000 0.620 207 G HN 0.699 nan 8.290 nan 0.000 0.511 208 D N 1.223 121.773 120.400 0.249 0.000 2.362 208 D HA 0.645 5.285 4.640 -0.000 0.000 0.242 208 D C 0.499 176.940 176.300 0.235 0.000 1.132 208 D CA 1.138 55.307 54.000 0.282 0.000 0.907 208 D CB 1.408 42.393 40.800 0.309 0.000 1.195 208 D HN 0.932 nan 8.370 nan 0.000 0.429 209 A N 1.388 124.265 122.820 0.095 0.000 2.374 209 A HA 0.555 4.875 4.320 -0.000 0.000 0.305 209 A C -0.948 176.575 177.584 -0.101 0.000 1.053 209 A CA -0.644 51.304 52.037 -0.147 0.000 0.726 209 A CB 1.043 19.783 19.000 -0.433 0.000 1.229 209 A HN 0.445 nan 8.150 nan 0.000 0.431 213 Y N 1.268 121.715 120.300 0.244 0.000 2.323 213 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 213 Y C 1.176 177.212 175.900 0.227 0.000 1.092 213 Y CA 0.096 58.292 58.100 0.160 0.000 1.150 213 Y CB 2.141 40.700 38.460 0.164 0.000 1.200 213 Y HN 0.759 nan 8.280 nan 0.000 0.472 214 S N 1.365 117.235 115.700 0.285 0.000 2.524 214 S HA 0.355 4.825 4.470 -0.000 0.000 0.215 214 S C -0.085 174.633 174.600 0.197 0.000 0.986 214 S CA -0.139 58.214 58.200 0.255 0.000 0.911 214 S CB -0.022 63.298 63.200 0.200 0.000 0.805 214 S HN 0.465 nan 8.310 nan 0.000 0.501 215 L N 1.503 122.854 121.223 0.213 0.000 2.354 215 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 215 L C -0.107 176.860 176.870 0.162 0.000 1.005 215 L CA -1.215 53.722 54.840 0.161 0.000 0.819 215 L CB 1.396 43.537 42.059 0.135 0.000 1.311 215 L HN -0.111 nan 8.230 nan 0.000 0.423 216 K N 1.565 122.031 120.400 0.110 0.000 2.149 216 K HA 0.197 4.517 4.320 -0.000 0.000 0.245 216 K C -1.627 175.010 176.600 0.062 0.000 1.024 216 K CA -1.605 54.729 56.287 0.079 0.000 0.899 216 K CB 0.549 33.084 32.500 0.059 0.000 1.038 216 K HN 0.215 nan 8.250 nan 0.000 0.496 217 P HA -0.194 nan 4.420 nan 0.000 0.216 217 P C 0.433 177.756 177.300 0.037 0.000 1.153 217 P CA 1.510 64.625 63.100 0.025 0.000 0.858 217 P CB 0.023 31.727 31.700 0.006 0.000 0.789 218 D N -1.592 118.827 120.400 0.033 0.000 2.371 218 D HA 0.027 4.667 4.640 -0.000 0.000 0.234 218 D C 1.381 177.706 176.300 0.043 0.000 1.049 218 D CA 0.799 54.819 54.000 0.033 0.000 0.907 218 D CB -1.222 39.592 40.800 0.024 0.000 0.891 218 D HN 0.278 nan 8.370 nan 0.000 0.531 219 G N -0.037 108.797 108.800 0.056 0.000 2.184 219 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 219 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 219 G C 0.438 175.372 174.900 0.057 0.000 0.975 219 G CA 0.591 45.729 45.100 0.063 0.000 0.642 219 G HN 0.854 nan 8.290 nan 0.000 0.536 220 S N -0.482 115.249 115.700 0.052 0.000 2.614 220 S HA 0.495 4.965 4.470 -0.000 0.000 0.265 220 S C 0.270 174.906 174.600 0.059 0.000 1.303 220 S CA 0.018 58.246 58.200 0.047 0.000 1.000 220 S CB 1.440 64.663 63.200 0.038 0.000 0.935 220 S HN 0.661 nan 8.310 nan 0.000 0.551 221 N N 0.987 119.718 118.700 0.053 0.000 2.454 221 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 221 N C -1.226 174.327 175.510 0.071 0.000 1.218 221 N CA 0.204 53.291 53.050 0.062 0.000 0.904 221 N CB 0.405 38.920 38.487 0.047 0.000 1.065 221 N HN 0.667 nan 8.380 nan 0.000 0.462 222 D N 4.024 124.481 120.400 0.095 0.000 2.443 222 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 222 D C -1.868 174.488 176.300 0.093 0.000 1.097 222 D CA -2.196 51.863 54.000 0.099 0.000 0.865 222 D CB 1.239 42.118 40.800 0.133 0.000 1.034 222 D HN 0.397 nan 8.370 nan 0.000 0.511 223 P HA -0.029 nan 4.420 nan 0.000 0.223 223 P C 0.999 178.327 177.300 0.046 0.000 1.151 223 P CA 0.419 63.551 63.100 0.053 0.000 0.787 223 P CB 0.184 31.904 31.700 0.034 0.000 0.788 224 A N 0.680 123.526 122.820 0.043 0.000 2.178 224 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 224 A C 2.131 179.714 177.584 -0.002 0.000 1.157 224 A CA 1.693 53.739 52.037 0.015 0.000 0.689 224 A CB -1.325 17.685 19.000 0.017 0.000 0.787 224 A HN 0.377 nan 8.150 nan 0.000 0.465 225 S N -0.931 114.808 115.700 0.065 0.000 2.593 225 S HA 0.210 4.679 4.470 -0.000 0.000 0.217 225 S C 0.495 175.178 174.600 0.139 0.000 0.966 225 S CA -0.224 58.033 58.200 0.094 0.000 0.914 225 S CB -0.735 62.673 63.200 0.347 0.000 0.776 225 S HN 0.434 nan 8.310 nan 0.000 0.523 226 L N 4.809 126.092 121.223 0.099 0.000 2.540 226 L HA 0.196 4.536 4.340 -0.000 0.000 0.276 226 L C 0.121 177.056 176.870 0.108 0.000 1.212 226 L CA 0.634 55.540 54.840 0.109 0.000 0.893 226 L CB 0.001 42.087 42.059 0.045 0.000 1.138 226 L HN 0.532 nan 8.230 nan 0.000 0.491 227 H N 3.165 122.258 119.070 0.038 0.000 2.946 227 H HA 0.906 5.462 4.556 -0.000 0.000 0.365 227 H C -0.738 174.632 175.328 0.071 0.000 1.197 227 H CA -0.589 55.465 56.048 0.010 0.000 1.131 227 H CB 1.626 31.380 29.762 -0.014 0.000 1.849 227 H HN 0.733 nan 8.280 nan 0.000 0.555 228 G N -0.506 108.328 108.800 0.056 0.000 2.682 228 G HA2 0.384 4.344 3.960 -0.000 0.000 0.290 228 G HA3 0.384 4.344 3.960 -0.000 0.000 0.290 228 G C -1.552 173.386 174.900 0.063 0.000 1.425 228 G CA -0.598 44.510 45.100 0.014 0.000 0.807 228 G HN 0.594 nan 8.290 nan 0.000 0.482 229 S N -0.957 114.751 115.700 0.014 0.000 2.433 229 S HA 0.473 4.943 4.470 -0.000 0.000 0.310 229 S C 0.388 174.928 174.600 -0.100 0.000 1.097 229 S CA -0.567 57.568 58.200 -0.108 0.000 1.103 229 S CB -0.093 62.844 63.200 -0.438 0.000 0.992 229 S HN 0.734 nan 8.310 nan 0.000 0.469 230 c N 6.513 125.068 118.600 -0.075 0.000 2.676 230 c HA 0.327 4.897 4.570 -0.000 0.000 0.416 230 c C -2.028 172.019 174.090 -0.073 0.000 1.299 230 c CA -1.010 55.291 56.329 -0.047 0.000 2.048 230 c CB -0.344 42.160 42.510 -0.011 0.000 2.713 230 c HN 0.655 nan 8.230 nan 0.000 0.624 231 P HA 0.073 nan 4.420 nan 0.000 0.265 231 P C -0.254 177.030 177.300 -0.027 0.000 1.193 231 P CA 0.498 63.584 63.100 -0.023 0.000 0.765 231 P CB 0.164 31.864 31.700 0.000 0.000 0.823 232 T N 4.026 118.564 114.554 -0.026 0.000 2.834 232 T HA 0.116 4.466 4.350 -0.000 0.000 0.298 232 T C 1.432 176.133 174.700 0.002 0.000 0.966 232 T CA 0.150 62.243 62.100 -0.012 0.000 1.141 232 T CB 0.059 68.927 68.868 0.001 0.000 0.905 232 T HN 0.250 nan 8.240 nan 0.000 0.535 233 L N 2.126 123.350 121.223 0.001 0.000 2.425 233 L HA 0.372 4.712 4.340 -0.000 0.000 0.215 233 L C 1.045 177.920 176.870 0.008 0.000 1.065 233 L CA 0.420 55.263 54.840 0.005 0.000 0.842 233 L CB 0.150 42.210 42.059 0.002 0.000 1.033 233 L HN 0.413 nan 8.230 nan 0.000 0.474 234 K N 0.349 120.752 120.400 0.005 0.000 2.668 234 K HA 0.548 4.867 4.320 -0.000 0.000 0.246 234 K C -0.580 176.030 176.600 0.016 0.000 0.976 234 K CA 0.087 56.379 56.287 0.009 0.000 0.902 234 K CB 1.327 33.826 32.500 -0.001 0.000 1.172 234 K HN 0.101 nan 8.250 nan 0.000 0.452 235 G N 2.373 111.194 108.800 0.035 0.000 2.343 235 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.562 235 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.562 235 G C -1.957 172.994 174.900 0.085 0.000 1.269 235 G CA -0.623 44.510 45.100 0.055 0.000 1.011 235 G HN 0.589 nan 8.290 nan 0.000 0.498 236 D N -0.341 120.136 120.400 0.128 0.000 2.602 236 D HA 0.506 5.146 4.640 -0.000 0.000 0.245 236 D C -0.472 175.985 176.300 0.262 0.000 1.325 236 D CA -0.483 53.637 54.000 0.201 0.000 0.952 236 D CB 1.242 42.200 40.800 0.263 0.000 1.317 236 D HN 0.562 nan 8.370 nan 0.000 0.577 237 K N 3.814 124.358 120.400 0.239 0.000 2.263 237 K HA 0.444 4.764 4.320 -0.000 0.000 0.272 237 K C -1.321 175.504 176.600 0.375 0.000 1.033 237 K CA -0.637 55.825 56.287 0.292 0.000 0.884 237 K CB 0.642 33.254 32.500 0.186 0.000 1.107 237 K HN 0.340 nan 8.250 nan 0.000 0.460 238 W N 2.239 123.681 121.300 0.237 0.000 2.632 238 W HA 0.355 5.015 4.660 -0.000 0.000 0.328 238 W C -0.338 176.310 176.519 0.214 0.000 1.044 238 W CA -0.286 57.174 57.345 0.192 0.000 1.225 238 W CB 2.074 31.551 29.460 0.029 0.000 1.396 238 W HN 0.601 nan 8.180 nan 0.000 0.499 239 S N 1.336 117.292 115.700 0.427 0.000 2.588 239 S HA 0.941 5.411 4.470 -0.000 0.000 0.275 239 S C -1.163 173.551 174.600 0.191 0.000 1.130 239 S CA -1.038 57.326 58.200 0.273 0.000 0.855 239 S CB 1.934 65.303 63.200 0.282 0.000 1.116 239 S HN 0.860 nan 8.310 nan 0.000 0.472 240 A N 1.241 124.099 122.820 0.063 0.000 2.356 240 A HA 0.816 5.136 4.320 -0.000 0.000 0.310 240 A C -0.479 177.036 177.584 -0.115 0.000 1.075 240 A CA -0.729 51.320 52.037 0.020 0.000 0.746 240 A CB 1.495 20.505 19.000 0.017 0.000 1.221 240 A HN 0.824 nan 8.150 nan 0.000 0.443 241 T N 1.927 116.386 114.554 -0.159 0.000 2.812 241 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 241 T C -0.540 173.874 174.700 -0.477 0.000 0.990 241 T CA -0.455 61.394 62.100 -0.419 0.000 0.960 241 T CB 1.310 69.831 68.868 -0.579 0.000 0.948 241 T HN 0.600 nan 8.240 nan 0.000 0.438 242 K N 2.820 122.904 120.400 -0.526 0.000 2.307 242 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 242 K C -1.413 174.915 176.600 -0.454 0.000 0.973 242 K CA -0.715 55.369 56.287 -0.338 0.000 0.846 242 K CB 0.729 33.099 32.500 -0.216 0.000 1.100 242 K HN 0.472 nan 8.250 nan 0.000 0.438 243 W N 5.964 127.256 121.300 -0.014 0.000 2.551 243 W HA 0.528 5.188 4.660 -0.000 0.000 0.330 243 W C -0.280 176.182 176.519 -0.096 0.000 1.063 243 W CA -0.855 56.438 57.345 -0.085 0.000 1.222 243 W CB 1.059 30.513 29.460 -0.010 0.000 1.349 243 W HN 0.388 nan 8.180 nan 0.000 0.536 244 I N 2.415 122.985 120.570 -0.000 0.000 2.582 244 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 244 I C 0.168 176.242 176.117 -0.072 0.000 1.066 244 I CA -0.869 60.358 61.300 -0.121 0.000 1.053 244 I CB 2.503 40.237 38.000 -0.442 0.000 1.241 244 I HN 0.280 nan 8.210 nan 0.000 0.421 245 H N 3.363 122.438 119.070 0.009 0.000 2.559 245 H HA 0.237 4.792 4.556 -0.000 0.000 0.343 245 H C 0.874 176.232 175.328 0.050 0.000 1.209 245 H CA -0.619 55.457 56.048 0.047 0.000 1.287 245 H CB 2.683 32.489 29.762 0.073 0.000 1.650 245 H HN 0.510 nan 8.280 nan 0.000 0.567 246 V N -1.342 118.681 119.914 0.182 0.000 2.809 246 V HA 0.178 4.298 4.120 -0.000 0.000 0.256 246 V C 0.848 177.021 176.094 0.131 0.000 1.080 246 V CA 1.306 63.687 62.300 0.136 0.000 1.102 246 V CB -0.723 31.169 31.823 0.115 0.000 0.705 246 V HN 0.641 nan 8.190 nan 0.000 0.475 247 A N -0.387 122.520 122.820 0.145 0.000 2.532 247 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 247 A C -3.146 174.488 177.584 0.084 0.000 1.143 247 A CA -2.155 49.942 52.037 0.101 0.000 0.728 247 A CB 1.089 20.136 19.000 0.079 0.000 1.317 247 A HN 0.170 nan 8.150 nan 0.000 0.414 248 P HA 0.225 nan 4.420 nan 0.000 0.265 248 P C -0.380 176.913 177.300 -0.010 0.000 1.193 248 P CA 0.410 63.525 63.100 0.025 0.000 0.765 248 P CB 0.264 31.972 31.700 0.014 0.000 0.823 249 I N 0.000 120.550 120.570 -0.034 0.000 2.984 249 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 249 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 249 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494