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 3jz1_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTX XXNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGPLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 V N 5.565 125.501 119.914 0.036 0.000 2.472 17 V HA 0.472 4.592 4.120 -0.001 0.000 0.290 17 V C 0.772 176.888 176.094 0.036 0.000 1.037 17 V CA -0.375 61.944 62.300 0.032 0.000 0.908 17 V CB 1.472 33.316 31.823 0.035 0.000 0.985 17 V HN 0.849 nan 8.190 nan 0.000 0.454 18 E N 1.536 121.750 120.200 0.023 0.000 2.586 18 E HA -0.184 4.165 4.350 -0.001 0.000 0.259 18 E C 0.490 177.105 176.600 0.025 0.000 1.107 18 E CA 1.024 57.437 56.400 0.022 0.000 0.754 18 E CB -1.148 28.570 29.700 0.029 0.000 1.335 18 E HN 1.015 nan 8.360 nan 0.000 0.411 19 G N -0.304 108.504 108.800 0.013 0.000 2.857 19 G HA2 0.738 4.697 3.960 -0.001 0.000 0.217 19 G HA3 0.738 4.697 3.960 -0.001 0.000 0.217 19 G C -0.106 174.786 174.900 -0.013 0.000 1.357 19 G CA 0.356 45.460 45.100 0.007 0.000 1.033 19 G HN 0.382 nan 8.290 nan 0.000 0.571 20 S N -1.401 114.282 115.700 -0.028 0.000 2.638 20 S HA 0.494 4.963 4.470 -0.001 0.000 0.274 20 S C -1.719 172.844 174.600 -0.062 0.000 1.157 20 S CA -0.791 57.388 58.200 -0.035 0.000 0.826 20 S CB 1.839 65.028 63.200 -0.019 0.000 1.139 20 S HN 0.324 nan 8.310 nan 0.000 0.474 21 D N 1.668 122.033 120.400 -0.057 0.000 2.458 21 D HA 0.515 5.154 4.640 -0.001 0.000 0.243 21 D C 0.413 176.684 176.300 -0.048 0.000 1.146 21 D CA 0.595 54.551 54.000 -0.073 0.000 0.877 21 D CB 0.864 41.641 40.800 -0.038 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 3.052 125.830 122.820 -0.070 0.000 2.371 22 A HA 0.223 4.542 4.320 -0.001 0.000 0.257 22 A C 0.495 178.134 177.584 0.091 0.000 1.089 22 A CA -0.427 51.594 52.037 -0.027 0.000 0.794 22 A CB 0.320 19.272 19.000 -0.079 0.000 1.029 22 A HN 0.562 nan 8.150 nan 0.000 0.488 23 E N 0.649 120.859 120.200 0.016 0.000 2.374 23 E HA 0.257 4.606 4.350 -0.001 0.000 0.260 23 E C -0.440 176.108 176.600 -0.088 0.000 1.101 23 E CA -0.195 56.196 56.400 -0.015 0.000 0.907 23 E CB 0.692 30.363 29.700 -0.047 0.000 1.014 23 E HN 0.577 nan 8.360 nan 0.000 0.427 24 I N 1.808 122.232 120.570 -0.243 0.000 2.683 24 I HA -0.058 4.112 4.170 -0.001 0.000 0.286 24 I C 1.380 177.416 176.117 -0.135 0.000 1.175 24 I CA 0.932 62.013 61.300 -0.365 0.000 1.429 24 I CB 0.037 37.849 38.000 -0.313 0.000 1.371 24 I HN 0.892 nan 8.210 nan 0.000 0.569 25 G N 5.092 113.856 108.800 -0.061 0.000 2.155 25 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.257 25 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.257 25 G C 0.884 175.637 174.900 -0.246 0.000 0.983 25 G CA 0.580 45.619 45.100 -0.103 0.000 0.676 25 G HN 0.696 nan 8.290 nan 0.000 0.528 26 M N -0.103 119.355 119.600 -0.237 0.000 2.319 26 M HA 0.200 4.680 4.480 -0.001 0.000 0.265 26 M C 1.419 177.380 176.300 -0.565 0.000 1.068 26 M CA 1.849 56.957 55.300 -0.319 0.000 1.118 26 M CB 0.257 32.731 32.600 -0.210 0.000 1.395 26 M HN 0.302 nan 8.290 nan 0.000 0.435 27 S N 0.446 115.792 115.700 -0.589 0.000 2.235 27 S HA 0.322 4.791 4.470 -0.001 0.000 0.152 27 S C -1.938 172.100 174.600 -0.936 0.000 1.649 27 S CA -1.260 56.375 58.200 -0.942 0.000 1.277 27 S CB 0.549 63.468 63.200 -0.468 0.000 1.299 27 S HN 0.219 nan 8.310 nan 0.000 0.388 28 P HA 0.025 nan 4.420 nan 0.000 0.234 28 P C 0.554 177.687 177.300 -0.278 0.000 1.167 28 P CA 0.414 63.217 63.100 -0.495 0.000 0.763 28 P CB -0.312 31.171 31.700 -0.362 0.000 0.835 29 W N -1.221 120.088 121.300 0.016 0.000 3.278 29 W HA 0.466 5.125 4.660 -0.003 0.000 0.308 29 W C 0.535 177.096 176.519 0.070 0.000 1.253 29 W CA -0.757 56.607 57.345 0.031 0.000 1.759 29 W CB -1.377 28.093 29.460 0.017 0.000 1.093 29 W HN -0.170 nan 8.180 nan 0.000 0.648 30 Q N 2.048 121.897 119.800 0.082 0.000 2.311 30 Q HA 0.315 4.654 4.340 -0.001 0.000 0.272 30 Q C -0.721 175.400 176.000 0.200 0.000 1.012 30 Q CA 0.345 56.250 55.803 0.170 0.000 0.891 30 Q CB 0.891 29.690 28.738 0.101 0.000 1.201 30 Q HN 0.116 nan 8.270 nan 0.000 0.391 31 V N 5.316 125.363 119.914 0.222 0.000 2.735 31 V HA 0.497 4.616 4.120 -0.001 0.000 0.310 31 V C -0.494 175.714 176.094 0.191 0.000 1.061 31 V CA -0.792 61.628 62.300 0.200 0.000 0.913 31 V CB 2.103 34.039 31.823 0.189 0.000 1.005 31 V HN 0.843 nan 8.190 nan 0.000 0.428 32 M N 4.688 124.393 119.600 0.175 0.000 2.294 32 M HA 0.538 5.017 4.480 -0.001 0.000 0.335 32 M C -1.123 175.234 176.300 0.094 0.000 1.079 32 M CA -0.668 54.690 55.300 0.096 0.000 0.982 32 M CB 1.863 34.514 32.600 0.086 0.000 1.651 32 M HN 0.464 nan 8.290 nan 0.000 0.437 33 L N 4.098 125.298 121.223 -0.039 0.000 2.264 33 L HA 0.637 4.976 4.340 -0.001 0.000 0.289 33 L C -1.784 175.006 176.870 -0.134 0.000 1.044 33 L CA 0.282 55.123 54.840 0.002 0.000 0.807 33 L CB 0.280 42.337 42.059 -0.004 0.000 1.192 33 L HN 0.490 nan 8.230 nan 0.000 0.425 34 F N 4.112 124.056 119.950 -0.010 0.000 2.546 34 F HA 0.592 5.118 4.527 -0.001 0.000 0.320 34 F C 0.661 176.451 175.800 -0.016 0.000 1.076 34 F CA -0.635 57.352 58.000 -0.022 0.000 0.928 34 F CB 1.570 40.547 39.000 -0.039 0.000 1.189 34 F HN 0.530 nan 8.300 nan 0.000 0.465 35 R N 0.308 120.924 120.500 0.194 0.000 2.879 35 R HA 0.293 4.632 4.340 -0.001 0.000 0.219 35 R C 0.001 176.371 176.300 0.117 0.000 1.167 35 R CA -0.318 55.847 56.100 0.107 0.000 1.062 35 R CB 0.293 30.637 30.300 0.072 0.000 1.093 35 R HN 0.599 nan 8.270 nan 0.000 0.510 36 S N 0.730 116.436 115.700 0.011 0.000 2.505 36 S HA 0.262 4.731 4.470 -0.001 0.000 0.276 36 S C -2.000 172.605 174.600 0.007 0.000 1.274 36 S CA -1.433 56.768 58.200 0.001 0.000 1.053 36 S CB 0.478 63.672 63.200 -0.010 0.000 0.919 36 S HN 0.385 nan 8.310 nan 0.000 0.490 37 P HA 0.152 nan 4.420 nan 0.000 0.272 37 P C -0.644 176.673 177.300 0.029 0.000 1.240 37 P CA -0.479 62.627 63.100 0.010 0.000 0.791 37 P CB 0.298 32.005 31.700 0.010 0.000 0.978 38 Q N 1.457 121.271 119.800 0.024 0.000 2.289 38 Q HA 0.060 4.399 4.340 -0.001 0.000 0.273 38 Q C -0.465 175.617 176.000 0.137 0.000 1.029 38 Q CA 0.438 56.280 55.803 0.066 0.000 0.896 38 Q CB 0.301 29.036 28.738 -0.005 0.000 1.182 38 Q HN 0.390 nan 8.270 nan 0.000 0.385 39 E N 4.537 124.882 120.200 0.241 0.000 2.307 39 E HA 0.166 4.515 4.350 -0.001 0.000 0.280 39 E C -1.789 174.855 176.600 0.075 0.000 0.900 39 E CA -0.764 55.726 56.400 0.150 0.000 0.790 39 E CB 1.113 30.851 29.700 0.065 0.000 1.261 39 E HN 0.600 nan 8.360 nan 0.000 0.405 40 L N 5.873 127.011 121.223 -0.143 0.000 2.418 40 L HA 0.203 4.543 4.340 -0.001 0.000 0.274 40 L C -0.233 176.446 176.870 -0.318 0.000 1.135 40 L CA 0.632 55.083 54.840 -0.649 0.000 0.870 40 L CB 0.446 42.166 42.059 -0.567 0.000 1.154 40 L HN 0.812 nan 8.230 nan 0.000 0.462 41 L N 3.765 124.798 121.223 -0.317 0.000 2.445 41 L HA 0.278 4.618 4.340 -0.001 0.000 0.207 41 L C 0.360 177.169 176.870 -0.102 0.000 1.053 41 L CA 0.098 54.854 54.840 -0.141 0.000 0.841 41 L CB 0.250 42.256 42.059 -0.089 0.000 1.074 41 L HN 0.609 nan 8.230 nan 0.000 0.479 42 c N -1.715 116.808 118.600 -0.128 0.000 3.249 42 c HA 0.610 5.179 4.570 -0.001 0.000 0.350 42 c C 0.250 174.327 174.090 -0.021 0.000 1.431 42 c CA -0.995 55.303 56.329 -0.052 0.000 1.209 42 c CB 1.029 43.504 42.510 -0.057 0.000 1.546 42 c HN 0.406 nan 8.230 nan 0.000 0.450 43 G N -0.038 108.790 108.800 0.047 0.000 2.511 43 G HA2 0.897 4.856 3.960 -0.001 0.000 0.316 43 G HA3 0.897 4.856 3.960 -0.001 0.000 0.316 43 G C -0.663 174.300 174.900 0.106 0.000 1.210 43 G CA 0.422 45.587 45.100 0.109 0.000 0.969 43 G HN 1.690 nan 8.290 nan 0.000 0.492 44 A N -0.892 122.018 122.820 0.150 0.000 2.511 44 A HA 0.853 5.173 4.320 -0.001 0.000 0.293 44 A C -0.455 177.251 177.584 0.204 0.000 1.098 44 A CA 0.166 52.298 52.037 0.159 0.000 0.643 44 A CB 0.956 20.040 19.000 0.141 0.000 1.302 44 A HN 2.143 nan 8.150 nan 0.000 0.446 45 S N -0.804 115.023 115.700 0.213 0.000 2.564 45 S HA 0.692 5.161 4.470 -0.001 0.000 0.274 45 S C -1.354 173.389 174.600 0.237 0.000 1.124 45 S CA -0.578 57.772 58.200 0.250 0.000 0.869 45 S CB 1.414 64.757 63.200 0.239 0.000 1.105 45 S HN 1.815 nan 8.310 nan 0.000 0.472 46 L N 2.738 124.120 121.223 0.264 0.000 2.265 46 L HA 0.574 4.913 4.340 -0.001 0.000 0.288 46 L C 0.442 177.428 176.870 0.194 0.000 1.058 46 L CA -0.391 54.589 54.840 0.234 0.000 0.809 46 L CB 0.566 42.760 42.059 0.225 0.000 1.179 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.231 121.919 120.570 0.196 0.000 4.082 47 I HA 0.444 4.613 4.170 -0.001 0.000 0.337 47 I C 0.270 176.483 176.117 0.160 0.000 1.352 47 I CA 0.205 61.587 61.300 0.137 0.000 1.097 47 I CB 0.067 38.138 38.000 0.117 0.000 1.048 47 I HN 0.587 nan 8.210 nan 0.000 0.393 48 S N 0.398 116.246 115.700 0.247 0.000 2.669 48 S HA 0.149 4.618 4.470 -0.001 0.000 0.266 48 S C -0.093 174.749 174.600 0.403 0.000 1.149 48 S CA 0.006 58.396 58.200 0.317 0.000 0.842 48 S CB 0.751 64.154 63.200 0.339 0.000 1.160 48 S HN 0.264 nan 8.310 nan 0.000 0.487 49 D N 0.377 121.010 120.400 0.387 0.000 2.350 49 D HA -0.083 4.556 4.640 -0.001 0.000 0.216 49 D C 1.199 177.556 176.300 0.096 0.000 0.968 49 D CA 1.145 55.268 54.000 0.206 0.000 0.894 49 D CB -0.331 40.363 40.800 -0.176 0.000 0.909 49 D HN 0.746 nan 8.370 nan 0.000 0.520 50 R N -2.073 118.470 120.500 0.073 0.000 2.549 50 R HA 0.252 4.592 4.340 -0.001 0.000 0.361 50 R C -0.848 175.282 176.300 -0.283 0.000 0.969 50 R CA -0.697 55.322 56.100 -0.134 0.000 1.158 50 R CB -0.432 29.708 30.300 -0.265 0.000 1.456 50 R HN -0.006 nan 8.270 nan 0.000 0.540 51 W N 1.045 122.404 121.300 0.099 0.000 2.702 51 W HA 0.576 5.236 4.660 -0.001 0.000 0.331 51 W C -0.760 175.825 176.519 0.110 0.000 1.049 51 W CA -0.858 56.543 57.345 0.093 0.000 1.230 51 W CB 2.262 31.758 29.460 0.059 0.000 1.408 51 W HN -0.305 nan 8.180 nan 0.000 0.492 52 V N 4.625 124.769 119.914 0.384 0.000 2.604 52 V HA 0.440 4.559 4.120 -0.001 0.000 0.305 52 V C -0.870 175.395 176.094 0.286 0.000 1.043 52 V CA -1.046 61.423 62.300 0.282 0.000 0.888 52 V CB 1.617 33.568 31.823 0.212 0.000 0.995 52 V HN 0.357 nan 8.190 nan 0.000 0.429 53 L N 4.330 125.696 121.223 0.238 0.000 2.317 53 L HA 0.889 5.229 4.340 -0.001 0.000 0.281 53 L C -0.016 176.967 176.870 0.189 0.000 1.024 53 L CA 0.950 55.922 54.840 0.221 0.000 0.810 53 L CB 1.880 44.059 42.059 0.199 0.000 1.240 53 L HN 0.863 nan 8.230 nan 0.000 0.427 54 T N 2.657 117.313 114.554 0.170 0.000 2.645 54 T HA 0.794 5.143 4.350 -0.001 0.000 0.300 54 T C -1.458 173.284 174.700 0.069 0.000 1.210 54 T CA -0.041 62.125 62.100 0.111 0.000 1.034 54 T CB 1.073 69.985 68.868 0.075 0.000 1.537 54 T HN 0.860 nan 8.240 nan 0.000 0.492 55 A N 0.595 123.402 122.820 -0.022 0.000 2.309 55 A HA 0.727 5.046 4.320 -0.001 0.000 0.298 55 A C 1.457 178.922 177.584 -0.197 0.000 1.165 55 A CA 0.261 52.247 52.037 -0.086 0.000 0.821 55 A CB 0.365 19.270 19.000 -0.159 0.000 1.102 55 A HN 1.197 nan 8.150 nan 0.000 0.500 56 A N 1.328 123.991 122.820 -0.261 0.000 1.972 56 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 56 A C 1.774 179.134 177.584 -0.373 0.000 1.169 56 A CA 1.794 53.545 52.037 -0.477 0.000 0.635 56 A CB -0.991 17.316 19.000 -1.156 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.933 117.032 119.070 -0.175 0.000 2.545 57 H HA -0.047 4.508 4.556 -0.001 0.000 0.282 57 H C 1.626 176.972 175.328 0.031 0.000 1.020 57 H CA 1.283 57.368 56.048 0.062 0.000 1.243 57 H CB -0.675 29.192 29.762 0.176 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.118 119.479 118.600 -0.399 0.000 2.481 58 c HA 0.245 4.814 4.570 -0.001 0.000 0.275 58 c C 1.401 175.438 174.090 -0.089 0.000 1.419 58 c CA -0.182 56.001 56.329 -0.244 0.000 1.773 58 c CB -0.716 41.646 42.510 -0.247 0.000 1.862 58 c HN 0.348 nan 8.230 nan 0.000 0.530 59 L N 0.089 121.268 121.223 -0.074 0.000 2.304 59 L HA 0.468 4.807 4.340 -0.001 0.000 0.268 59 L C 0.617 177.477 176.870 -0.016 0.000 1.010 59 L CA -0.163 54.657 54.840 -0.033 0.000 0.813 59 L CB 1.369 43.413 42.059 -0.026 0.000 1.315 59 L HN 0.087 nan 8.230 nan 0.000 0.445 60 T N -3.603 110.941 114.554 -0.016 0.000 2.936 60 T HA 0.281 4.631 4.350 -0.001 0.000 0.282 60 T C 0.735 175.423 174.700 -0.018 0.000 1.003 60 T CA -0.651 61.436 62.100 -0.022 0.000 1.005 60 T CB 1.576 70.429 68.868 -0.026 0.000 1.097 60 T HN 0.541 nan 8.240 nan 0.000 0.532 61 E N 0.901 121.084 120.200 -0.028 0.000 2.086 61 E HA -0.172 4.177 4.350 -0.001 0.000 0.200 61 E C 1.827 178.417 176.600 -0.015 0.000 1.012 61 E CA 1.662 58.047 56.400 -0.024 0.000 0.812 61 E CB -0.350 29.324 29.700 -0.043 0.000 0.743 61 E HN 0.573 nan 8.360 nan 0.000 0.453 62 N N 0.784 119.473 118.700 -0.018 0.000 2.550 62 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 62 N C 0.254 175.760 175.510 -0.007 0.000 1.110 62 N CA 0.680 53.721 53.050 -0.014 0.000 0.912 62 N CB 0.065 38.541 38.487 -0.017 0.000 0.968 62 N HN 0.206 nan 8.380 nan 0.000 0.448 63 D N -0.072 120.326 120.400 -0.003 0.000 2.349 63 D HA 0.127 4.766 4.640 -0.001 0.000 0.215 63 D C 0.559 176.869 176.300 0.018 0.000 1.016 63 D CA 0.290 54.292 54.000 0.004 0.000 0.870 63 D CB 0.798 41.599 40.800 0.001 0.000 0.917 63 D HN 0.230 nan 8.370 nan 0.000 0.524 64 L N -0.241 120.995 121.223 0.022 0.000 2.279 64 L HA 0.597 4.936 4.340 -0.001 0.000 0.262 64 L C -0.459 176.439 176.870 0.046 0.000 1.019 64 L CA -0.913 53.953 54.840 0.044 0.000 0.823 64 L CB 2.162 44.248 42.059 0.045 0.000 1.358 64 L HN -0.311 nan 8.230 nan 0.000 0.432 65 L N 0.870 122.142 121.223 0.081 0.000 2.465 65 L HA 0.729 5.068 4.340 -0.001 0.000 0.257 65 L C -1.164 175.787 176.870 0.135 0.000 0.988 65 L CA -0.968 53.914 54.840 0.070 0.000 0.827 65 L CB 2.642 44.715 42.059 0.022 0.000 1.397 65 L HN 0.409 nan 8.230 nan 0.000 0.410 66 V N -0.840 119.141 119.914 0.111 0.000 2.823 66 V HA 0.690 4.809 4.120 -0.001 0.000 0.312 66 V C -0.741 175.430 176.094 0.129 0.000 1.072 66 V CA -0.806 61.588 62.300 0.156 0.000 0.937 66 V CB 2.061 33.960 31.823 0.126 0.000 1.013 66 V HN 0.748 nan 8.190 nan 0.000 0.430 67 R N 3.150 123.757 120.500 0.178 0.000 2.562 67 R HA 0.797 5.136 4.340 -0.001 0.000 0.298 67 R C -1.313 175.066 176.300 0.131 0.000 0.961 67 R CA -0.644 55.523 56.100 0.112 0.000 0.881 67 R CB 2.268 32.627 30.300 0.097 0.000 1.159 67 R HN 0.793 nan 8.270 nan 0.000 0.450 68 I N 0.152 120.786 120.570 0.107 0.000 2.608 68 I HA 0.364 4.533 4.170 -0.001 0.000 0.295 68 I C 0.854 177.041 176.117 0.118 0.000 1.049 68 I CA -0.479 60.898 61.300 0.129 0.000 1.063 68 I CB 2.240 40.323 38.000 0.138 0.000 1.248 68 I HN 0.901 nan 8.210 nan 0.000 0.424 69 G N 3.698 112.577 108.800 0.133 0.000 2.141 69 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.242 69 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.242 69 G C 0.105 175.065 174.900 0.100 0.000 0.982 69 G CA -0.124 45.055 45.100 0.131 0.000 0.662 69 G HN 0.641 nan 8.290 nan 0.000 0.527 70 K N 0.170 120.651 120.400 0.134 0.000 2.285 70 K HA 0.527 4.846 4.320 -0.001 0.000 0.286 70 K C 1.143 177.932 176.600 0.316 0.000 1.072 70 K CA -0.254 56.125 56.287 0.153 0.000 0.913 70 K CB 0.269 32.819 32.500 0.082 0.000 1.067 70 K HN 0.389 nan 8.250 nan 0.000 0.479 71 H N 1.852 121.014 119.070 0.154 0.000 2.486 71 H HA 0.173 4.728 4.556 -0.001 0.000 0.287 71 H C -0.303 175.213 175.328 0.314 0.000 1.010 71 H CA 1.192 57.340 56.048 0.166 0.000 1.324 71 H CB 0.529 30.304 29.762 0.022 0.000 1.446 71 H HN 0.564 nan 8.280 nan 0.000 0.537 72 S N -1.921 113.896 115.700 0.195 0.000 2.752 72 S HA 0.460 4.929 4.470 -0.001 0.000 0.284 72 S C 0.319 175.010 174.600 0.151 0.000 1.189 72 S CA -0.968 57.367 58.200 0.226 0.000 0.835 72 S CB 2.625 65.835 63.200 0.015 0.000 1.192 72 S HN 0.227 nan 8.310 nan 0.000 0.506 73 R N -0.122 120.449 120.500 0.119 0.000 2.167 73 R HA 0.302 4.641 4.340 -0.001 0.000 0.195 73 R C 0.980 177.292 176.300 0.020 0.000 1.027 73 R CA 1.031 57.139 56.100 0.013 0.000 1.114 73 R CB 0.222 30.532 30.300 0.016 0.000 1.075 73 R HN 0.834 nan 8.270 nan 0.000 0.538 79 I N -1.006 119.552 120.570 -0.020 0.000 3.787 79 I HA -0.255 3.914 4.170 -0.001 0.000 0.163 79 I C 0.232 176.338 176.117 -0.019 0.000 0.505 79 I CA 1.345 62.628 61.300 -0.028 0.000 1.253 79 I CB -2.327 35.579 38.000 -0.156 0.000 1.145 79 I HN 0.640 nan 8.210 nan 0.000 0.235 80 E N 1.575 121.762 120.200 -0.021 0.000 2.166 80 E HA 0.467 4.817 4.350 -0.001 0.000 0.275 80 E C -0.074 176.529 176.600 0.005 0.000 0.941 80 E CA -0.767 55.629 56.400 -0.007 0.000 0.784 80 E CB 1.458 31.137 29.700 -0.035 0.000 1.115 80 E HN 0.109 nan 8.360 nan 0.000 0.399 81 K N 4.765 125.182 120.400 0.028 0.000 2.206 81 K HA 0.406 4.725 4.320 -0.001 0.000 0.264 81 K C -1.382 175.227 176.600 0.014 0.000 0.967 81 K CA -0.458 55.845 56.287 0.028 0.000 0.844 81 K CB 0.883 33.419 32.500 0.060 0.000 1.099 81 K HN 0.494 nan 8.250 nan 0.000 0.441 82 I N 3.309 123.873 120.570 -0.010 0.000 2.362 82 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 82 I C -0.532 175.579 176.117 -0.009 0.000 0.994 82 I CA -0.649 60.635 61.300 -0.025 0.000 1.158 82 I CB 1.939 39.896 38.000 -0.071 0.000 1.315 82 I HN 0.544 nan 8.210 nan 0.000 0.451 83 S N 6.630 122.335 115.700 0.009 0.000 2.536 83 S HA 0.658 5.127 4.470 -0.001 0.000 0.298 83 S C -0.324 174.279 174.600 0.006 0.000 1.083 83 S CA -0.786 57.419 58.200 0.008 0.000 0.995 83 S CB 2.175 65.388 63.200 0.022 0.000 1.058 83 S HN 0.451 nan 8.310 nan 0.000 0.488 84 M N 2.064 121.660 119.600 -0.007 0.000 2.368 84 M HA 0.505 4.984 4.480 -0.001 0.000 0.311 84 M C -0.949 175.343 176.300 -0.013 0.000 1.168 84 M CA -0.454 54.840 55.300 -0.009 0.000 1.044 84 M CB 0.613 33.202 32.600 -0.019 0.000 1.506 84 M HN 0.379 nan 8.290 nan 0.000 0.475 85 L N 0.595 121.811 121.223 -0.012 0.000 2.325 85 L HA 0.355 4.694 4.340 -0.001 0.000 0.278 85 L C 0.924 177.770 176.870 -0.041 0.000 1.023 85 L CA -0.274 54.553 54.840 -0.021 0.000 0.811 85 L CB 1.506 43.565 42.059 -0.000 0.000 1.249 85 L HN 0.827 nan 8.230 nan 0.000 0.431 86 E N 1.580 121.743 120.200 -0.063 0.000 2.162 86 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 86 E C -0.065 176.487 176.600 -0.080 0.000 0.953 86 E CA 0.504 56.862 56.400 -0.070 0.000 0.849 86 E CB 0.769 30.418 29.700 -0.085 0.000 0.810 86 E HN 0.448 nan 8.360 nan 0.000 0.470 87 K N 0.156 120.507 120.400 -0.082 0.000 2.557 87 K HA 0.412 4.731 4.320 -0.001 0.000 0.261 87 K C -1.859 174.667 176.600 -0.123 0.000 0.932 87 K CA -0.382 55.809 56.287 -0.161 0.000 0.829 87 K CB 1.488 33.850 32.500 -0.231 0.000 1.358 87 K HN -0.002 nan 8.250 nan 0.000 0.430 88 I N 3.942 124.378 120.570 -0.223 0.000 2.441 88 I HA 0.421 4.591 4.170 -0.001 0.000 0.295 88 I C -1.038 174.953 176.117 -0.209 0.000 0.994 88 I CA -0.895 60.370 61.300 -0.059 0.000 1.144 88 I CB 1.252 39.245 38.000 -0.012 0.000 1.314 88 I HN 0.529 nan 8.210 nan 0.000 0.445 89 Y N 6.222 126.658 120.300 0.227 0.000 2.326 89 Y HA 0.552 5.101 4.550 -0.001 0.000 0.329 89 Y C -0.235 175.911 175.900 0.411 0.000 0.973 89 Y CA -0.585 57.694 58.100 0.299 0.000 1.162 89 Y CB 1.302 39.946 38.460 0.307 0.000 1.147 89 Y HN 0.297 nan 8.280 nan 0.000 0.456 90 I N 3.295 124.109 120.570 0.407 0.000 2.412 90 I HA 0.187 4.356 4.170 -0.001 0.000 0.296 90 I C 0.252 176.441 176.117 0.120 0.000 0.987 90 I CA -0.981 60.458 61.300 0.232 0.000 1.180 90 I CB 0.976 39.056 38.000 0.133 0.000 1.340 90 I HN 0.611 nan 8.210 nan 0.000 0.455 91 H N 8.558 127.376 119.070 -0.420 0.000 3.125 91 H HA 0.019 4.575 4.556 -0.001 0.000 0.310 91 H C -1.616 173.562 175.328 -0.249 0.000 0.980 91 H CA -0.974 54.550 56.048 -0.873 0.000 1.422 91 H CB 1.229 30.404 29.762 -0.979 0.000 1.432 91 H HN 0.368 nan 8.280 nan 0.000 0.577 92 P HA -0.113 nan 4.420 nan 0.000 0.223 92 P C 0.423 177.815 177.300 0.153 0.000 1.144 92 P CA 1.212 64.341 63.100 0.047 0.000 0.783 92 P CB 0.259 31.963 31.700 0.006 0.000 0.771 93 R N -1.648 119.051 120.500 0.332 0.000 2.586 93 R HA 0.136 4.475 4.340 -0.001 0.000 0.336 93 R C 0.212 176.548 176.300 0.060 0.000 1.060 93 R CA -0.711 55.476 56.100 0.146 0.000 1.079 93 R CB -0.309 30.053 30.300 0.103 0.000 1.317 93 R HN 0.119 nan 8.270 nan 0.000 0.568 94 Y N 1.989 122.291 120.300 0.004 0.000 2.632 94 Y HA 0.004 4.553 4.550 -0.002 0.000 0.329 94 Y C -0.239 175.641 175.900 -0.033 0.000 1.174 94 Y CA -0.590 57.494 58.100 -0.025 0.000 1.469 94 Y CB 0.210 38.709 38.460 0.066 0.000 1.242 94 Y HN -0.086 nan 8.280 nan 0.000 0.540 95 N N 8.463 126.912 118.700 -0.419 0.000 2.707 95 N HA 0.086 4.826 4.740 -0.001 0.000 0.235 95 N C -0.598 174.478 175.510 -0.723 0.000 1.028 95 N CA -0.752 51.932 53.050 -0.610 0.000 0.906 95 N CB 0.007 38.269 38.487 -0.376 0.000 1.131 95 N HN 0.810 nan 8.380 nan 0.000 0.509 96 W N 3.774 124.563 121.300 -0.851 0.000 2.564 96 W HA 0.231 4.889 4.660 -0.002 0.000 0.447 96 W C 0.841 177.171 176.519 -0.316 0.000 0.701 96 W CA -0.616 56.381 57.345 -0.579 0.000 2.223 96 W CB -0.749 28.423 29.460 -0.480 0.000 0.990 96 W HN 0.571 nan 8.180 nan 0.000 0.698 97 E N 3.329 123.319 120.200 -0.351 0.000 2.160 97 E HA -0.360 3.990 4.350 -0.001 0.000 0.237 97 E C 1.226 177.643 176.600 -0.307 0.000 1.069 97 E CA 3.093 59.326 56.400 -0.278 0.000 0.950 97 E CB -0.219 29.331 29.700 -0.249 0.000 0.832 97 E HN 0.380 nan 8.360 nan 0.000 0.496 98 N N -0.388 118.118 118.700 -0.322 0.000 2.291 98 N HA 0.081 4.820 4.740 -0.001 0.000 0.244 98 N C 0.099 175.362 175.510 -0.412 0.000 1.216 98 N CA 0.101 52.896 53.050 -0.424 0.000 0.879 98 N CB 0.252 38.539 38.487 -0.332 0.000 1.167 98 N HN 0.422 nan 8.380 nan 0.000 0.515 99 L N -0.428 120.630 121.223 -0.276 0.000 4.040 99 L HA -0.266 4.074 4.340 -0.001 0.000 0.410 99 L C -0.456 176.455 176.870 0.068 0.000 1.187 99 L CA 0.729 55.532 54.840 -0.062 0.000 0.956 99 L CB -1.779 40.221 42.059 -0.097 0.000 2.022 99 L HN 0.329 nan 8.230 nan 0.000 0.897 100 D N 0.950 121.335 120.400 -0.025 0.000 2.455 100 D HA 0.230 4.870 4.640 -0.001 0.000 0.241 100 D C 0.945 177.272 176.300 0.044 0.000 1.138 100 D CA 0.354 54.359 54.000 0.009 0.000 0.877 100 D CB 0.450 41.213 40.800 -0.062 0.000 1.187 100 D HN 0.193 nan 8.370 nan 0.000 0.451 101 R N 1.639 122.145 120.500 0.010 0.000 3.332 101 R HA -0.197 4.142 4.340 -0.001 0.000 0.263 101 R C -0.888 175.446 176.300 0.056 0.000 1.053 101 R CA 0.539 56.578 56.100 -0.102 0.000 0.705 101 R CB -1.570 28.494 30.300 -0.394 0.000 1.166 101 R HN 0.494 nan 8.270 nan 0.000 0.427 102 D N 1.348 121.839 120.400 0.151 0.000 2.545 102 D HA 0.296 4.935 4.640 -0.001 0.000 0.227 102 D C -0.195 176.116 176.300 0.017 0.000 1.150 102 D CA 0.244 54.323 54.000 0.132 0.000 1.046 102 D CB 0.125 41.097 40.800 0.287 0.000 1.098 102 D HN 0.381 nan 8.370 nan 0.000 0.502 103 I N 1.002 121.519 120.570 -0.088 0.000 2.841 103 I HA 0.662 4.831 4.170 -0.001 0.000 0.298 103 I C -1.848 174.278 176.117 0.014 0.000 1.304 103 I CA -0.600 60.708 61.300 0.013 0.000 1.019 103 I CB 1.753 39.812 38.000 0.098 0.000 1.282 103 I HN 0.272 nan 8.210 nan 0.000 0.432 104 A N 6.969 129.898 122.820 0.181 0.000 2.594 104 A HA 0.813 5.133 4.320 -0.001 0.000 0.295 104 A C -2.171 175.652 177.584 0.398 0.000 1.071 104 A CA -0.511 51.713 52.037 0.311 0.000 0.685 104 A CB 1.768 20.849 19.000 0.135 0.000 1.285 104 A HN 0.620 nan 8.150 nan 0.000 0.405 105 L N 1.266 122.789 121.223 0.500 0.000 2.346 105 L HA 0.702 5.041 4.340 -0.001 0.000 0.274 105 L C -0.527 176.663 176.870 0.534 0.000 1.007 105 L CA -0.325 54.783 54.840 0.446 0.000 0.818 105 L CB 2.054 44.268 42.059 0.260 0.000 1.284 105 L HN 0.766 nan 8.230 nan 0.000 0.424 106 M N 3.726 123.617 119.600 0.484 0.000 2.259 106 M HA 0.397 4.876 4.480 -0.001 0.000 0.304 106 M C -0.742 175.702 176.300 0.241 0.000 1.019 106 M CA -0.598 54.906 55.300 0.340 0.000 0.922 106 M CB 2.236 34.955 32.600 0.198 0.000 1.600 106 M HN 0.315 nan 8.290 nan 0.000 0.433 107 K N 4.376 124.789 120.400 0.023 0.000 2.227 107 K HA 0.507 4.826 4.320 -0.001 0.000 0.280 107 K C -1.042 175.407 176.600 -0.251 0.000 1.041 107 K CA -0.332 55.667 56.287 -0.481 0.000 0.905 107 K CB 0.797 32.891 32.500 -0.678 0.000 1.068 107 K HN 0.770 nan 8.250 nan 0.000 0.470 108 L N 4.430 125.502 121.223 -0.252 0.000 2.439 108 L HA 0.106 4.445 4.340 -0.001 0.000 0.269 108 L C 1.846 178.634 176.870 -0.137 0.000 1.179 108 L CA -0.056 54.707 54.840 -0.129 0.000 0.828 108 L CB 0.502 42.512 42.059 -0.082 0.000 1.106 108 L HN 0.648 nan 8.230 nan 0.000 0.467 109 K N 1.376 121.725 120.400 -0.084 0.000 2.063 109 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 109 K C 0.150 176.706 176.600 -0.075 0.000 1.048 109 K CA 1.541 57.784 56.287 -0.074 0.000 0.928 109 K CB 0.175 32.645 32.500 -0.049 0.000 0.713 109 K HN 0.491 nan 8.250 nan 0.000 0.442 110 K N 0.166 120.526 120.400 -0.066 0.000 2.375 110 K HA 0.325 4.645 4.320 -0.001 0.000 0.249 110 K C -2.726 173.834 176.600 -0.067 0.000 0.942 110 K CA -2.187 54.062 56.287 -0.062 0.000 0.806 110 K CB 2.011 34.484 32.500 -0.044 0.000 1.227 110 K HN -0.221 nan 8.250 nan 0.000 0.430 111 P HA 0.009 nan 4.420 nan 0.000 0.269 111 P C -0.937 176.324 177.300 -0.065 0.000 1.209 111 P CA -0.480 62.572 63.100 -0.080 0.000 0.776 111 P CB 0.681 32.322 31.700 -0.099 0.000 0.876 112 V N 2.098 121.987 119.914 -0.041 0.000 2.617 112 V HA 0.663 4.783 4.120 -0.001 0.000 0.298 112 V C -0.290 175.754 176.094 -0.085 0.000 1.048 112 V CA -0.789 61.509 62.300 -0.003 0.000 0.964 112 V CB 1.203 33.085 31.823 0.099 0.000 1.004 112 V HN 0.671 nan 8.190 nan 0.000 0.466 113 A N 5.730 128.528 122.820 -0.036 0.000 2.328 113 A HA 0.678 4.997 4.320 -0.001 0.000 0.284 113 A C -0.520 177.134 177.584 0.118 0.000 1.160 113 A CA -0.341 51.653 52.037 -0.072 0.000 0.818 113 A CB 0.016 19.006 19.000 -0.016 0.000 1.087 113 A HN 0.655 nan 8.150 nan 0.000 0.504 114 F N 1.497 121.472 119.950 0.042 0.000 2.406 114 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 114 F C 1.290 177.134 175.800 0.073 0.000 1.153 114 F CA -0.174 57.863 58.000 0.063 0.000 1.218 114 F CB 1.104 40.136 39.000 0.053 0.000 1.215 114 F HN 0.769 nan 8.300 nan 0.000 0.570 115 S N -0.486 115.383 115.700 0.282 0.000 2.843 115 S HA 0.345 4.815 4.470 -0.001 0.000 0.301 115 S C 0.044 174.635 174.600 -0.014 0.000 1.206 115 S CA -0.718 57.559 58.200 0.128 0.000 0.875 115 S CB 1.207 64.495 63.200 0.147 0.000 1.248 115 S HN 0.341 nan 8.310 nan 0.000 0.555 116 D N -0.072 120.174 120.400 -0.257 0.000 2.264 116 D HA 0.083 4.722 4.640 -0.001 0.000 0.208 116 D C 0.589 176.515 176.300 -0.624 0.000 0.966 116 D CA 1.368 55.049 54.000 -0.532 0.000 0.864 116 D CB -0.247 40.031 40.800 -0.869 0.000 0.933 116 D HN 0.588 nan 8.370 nan 0.000 0.499 117 Y N -0.728 119.566 120.300 -0.009 0.000 2.481 117 Y HA 0.385 4.934 4.550 -0.002 0.000 0.247 117 Y C 0.589 176.480 175.900 -0.014 0.000 1.151 117 Y CA -0.281 57.799 58.100 -0.034 0.000 1.238 117 Y CB 0.845 39.301 38.460 -0.007 0.000 1.179 117 Y HN -0.207 nan 8.280 nan 0.000 0.524 118 I N 0.386 121.037 120.570 0.136 0.000 2.468 118 I HA 0.359 4.529 4.170 -0.001 0.000 0.285 118 I C -1.297 174.868 176.117 0.079 0.000 1.039 118 I CA -0.515 60.869 61.300 0.139 0.000 1.074 118 I CB 1.660 39.794 38.000 0.223 0.000 1.228 118 I HN 0.046 nan 8.210 nan 0.000 0.436 119 H N 7.063 126.039 119.070 -0.157 0.000 3.123 119 H HA 0.386 4.941 4.556 -0.001 0.000 0.346 119 H C -2.913 172.332 175.328 -0.137 0.000 1.138 119 H CA -0.919 54.907 56.048 -0.372 0.000 1.273 119 H CB 3.062 32.711 29.762 -0.189 0.000 1.926 119 H HN 0.209 nan 8.280 nan 0.000 0.524 120 P HA 0.118 nan 4.420 nan 0.000 0.274 120 P C -0.651 176.708 177.300 0.098 0.000 1.231 120 P CA -0.327 62.721 63.100 -0.087 0.000 0.790 120 P CB 1.870 33.451 31.700 -0.199 0.000 0.951 121 V N 2.299 122.191 119.914 -0.037 0.000 2.837 121 V HA 0.263 4.382 4.120 -0.001 0.000 0.310 121 V C -0.016 175.908 176.094 -0.283 0.000 1.059 121 V CA -0.446 61.577 62.300 -0.461 0.000 1.004 121 V CB 1.285 32.560 31.823 -0.912 0.000 1.045 121 V HN 0.709 nan 8.190 nan 0.000 0.465 122 C N 5.243 124.310 119.300 -0.387 0.000 2.443 122 C HA 0.518 4.977 4.460 -0.001 0.000 0.369 122 C C 0.133 175.056 174.990 -0.112 0.000 1.241 122 C CA -0.846 57.975 59.018 -0.329 0.000 2.413 122 C CB 0.188 27.446 27.740 -0.803 0.000 2.451 122 C HN 0.716 nan 8.230 nan 0.000 0.595 123 L N 3.967 125.231 121.223 0.068 0.000 2.325 123 L HA 0.438 4.777 4.340 -0.001 0.000 0.278 123 L C -1.890 175.220 176.870 0.400 0.000 1.023 123 L CA -1.432 53.533 54.840 0.208 0.000 0.811 123 L CB 1.526 43.671 42.059 0.143 0.000 1.249 123 L HN 0.462 nan 8.230 nan 0.000 0.431 124 P HA 0.082 nan 4.420 nan 0.000 0.271 124 P C -1.540 175.902 177.300 0.237 0.000 1.218 124 P CA -0.313 62.925 63.100 0.230 0.000 0.780 124 P CB 0.891 32.654 31.700 0.104 0.000 0.901 125 D N 0.740 121.144 120.400 0.007 0.000 2.442 125 D HA 0.236 4.876 4.640 -0.001 0.000 0.254 125 D C 1.312 177.392 176.300 -0.367 0.000 1.069 125 D CA -0.975 53.051 54.000 0.043 0.000 1.017 125 D CB 0.745 41.557 40.800 0.021 0.000 1.172 125 D HN 0.246 nan 8.370 nan 0.000 0.561 126 R N -0.346 119.957 120.500 -0.328 0.000 2.103 126 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 126 R C 1.436 177.437 176.300 -0.498 0.000 1.142 126 R CA 1.831 57.529 56.100 -0.670 0.000 0.960 126 R CB -0.076 30.154 30.300 -0.116 0.000 0.858 126 R HN 0.518 nan 8.270 nan 0.000 0.439 127 E N -0.311 119.714 120.200 -0.291 0.000 2.077 127 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 127 E C 0.315 176.742 176.600 -0.289 0.000 0.989 127 E CA 1.300 57.560 56.400 -0.234 0.000 0.800 127 E CB -0.105 29.502 29.700 -0.156 0.000 0.746 127 E HN 0.171 nan 8.360 nan 0.000 0.452 128 T N 1.652 115.986 114.554 -0.367 0.000 2.784 128 T HA 0.139 4.489 4.350 -0.001 0.000 0.291 128 T C 0.813 175.284 174.700 -0.383 0.000 0.942 128 T CA 0.420 62.262 62.100 -0.430 0.000 1.161 128 T CB 0.164 68.600 68.868 -0.721 0.000 0.885 128 T HN 0.237 nan 8.240 nan 0.000 0.534 129 L N 0.932 122.087 121.223 -0.112 0.000 3.271 129 L HA -0.130 4.209 4.340 -0.001 0.000 0.429 129 L C 0.262 177.027 176.870 -0.176 0.000 0.724 129 L CA 0.166 54.994 54.840 -0.019 0.000 2.742 129 L CB -1.053 40.989 42.059 -0.028 0.000 0.986 129 L HN 0.439 nan 8.230 nan 0.000 0.656 130 L N 3.159 124.207 121.223 -0.292 0.000 2.384 130 L HA 0.301 4.641 4.340 -0.001 0.000 0.258 130 L C 0.361 176.977 176.870 -0.423 0.000 1.266 130 L CA 1.205 55.809 54.840 -0.394 0.000 1.162 130 L CB -0.113 41.714 42.059 -0.388 0.000 1.375 130 L HN 0.130 nan 8.230 nan 0.000 0.420 131 Q N 1.348 120.809 119.800 -0.566 0.000 2.372 131 Q HA 0.583 4.923 4.340 -0.001 0.000 0.273 131 Q C -0.329 175.383 176.000 -0.481 0.000 1.078 131 Q CA -0.787 54.618 55.803 -0.663 0.000 0.806 131 Q CB 2.147 30.133 28.738 -1.254 0.000 1.332 131 Q HN 0.413 nan 8.270 nan 0.000 0.435 132 A N 0.385 123.022 122.820 -0.304 0.000 2.546 132 A HA 0.418 4.737 4.320 -0.001 0.000 0.243 132 A C 1.238 178.783 177.584 -0.066 0.000 1.063 132 A CA 1.394 53.330 52.037 -0.168 0.000 0.757 132 A CB -0.568 18.355 19.000 -0.130 0.000 0.991 132 A HN 1.116 nan 8.150 nan 0.000 0.503 133 G N 0.881 109.680 108.800 -0.002 0.000 2.258 133 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.233 133 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.233 133 G C 0.097 175.117 174.900 0.200 0.000 1.006 133 G CA 0.338 45.493 45.100 0.092 0.000 0.620 133 G HN 0.787 nan 8.290 nan 0.000 0.511 134 Y N 2.270 122.527 120.300 -0.071 0.000 2.442 134 Y HA 0.501 5.049 4.550 -0.003 0.000 0.330 134 Y C 1.214 177.089 175.900 -0.041 0.000 1.129 134 Y CA -0.518 57.543 58.100 -0.064 0.000 1.365 134 Y CB 0.616 39.023 38.460 -0.088 0.000 1.233 134 Y HN 0.129 nan 8.280 nan 0.000 0.529 135 K N 2.142 122.586 120.400 0.073 0.000 2.143 135 K HA 0.615 4.934 4.320 -0.001 0.000 0.272 135 K C 0.387 176.975 176.600 -0.020 0.000 1.001 135 K CA -0.499 55.806 56.287 0.030 0.000 0.915 135 K CB 1.307 33.806 32.500 -0.002 0.000 1.047 135 K HN 0.855 nan 8.250 nan 0.000 0.458 136 G N 1.208 109.921 108.800 -0.145 0.000 2.735 136 G HA2 0.540 4.499 3.960 -0.001 0.000 0.301 136 G HA3 0.540 4.499 3.960 -0.001 0.000 0.301 136 G C -1.321 173.198 174.900 -0.634 0.000 1.279 136 G CA -0.649 44.045 45.100 -0.677 0.000 1.019 136 G HN 0.537 nan 8.290 nan 0.000 0.497 137 R N -0.601 119.502 120.500 -0.661 0.000 2.575 137 R HA 0.617 4.957 4.340 -0.001 0.000 0.293 137 R C -1.728 174.421 176.300 -0.251 0.000 0.983 137 R CA -0.436 55.492 56.100 -0.286 0.000 0.887 137 R CB 2.167 32.439 30.300 -0.047 0.000 1.184 137 R HN 0.343 nan 8.270 nan 0.000 0.445 138 V N 3.019 122.888 119.914 -0.074 0.000 2.628 138 V HA 0.554 4.673 4.120 -0.001 0.000 0.306 138 V C -0.284 175.843 176.094 0.056 0.000 1.045 138 V CA -0.609 61.739 62.300 0.080 0.000 0.905 138 V CB 2.069 34.043 31.823 0.252 0.000 0.997 138 V HN 1.000 nan 8.190 nan 0.000 0.436 139 T N 0.419 115.015 114.554 0.070 0.000 2.906 139 T HA 0.959 5.309 4.350 -0.001 0.000 0.295 139 T C -0.183 174.517 174.700 0.000 0.000 1.061 139 T CA -0.367 61.729 62.100 -0.006 0.000 1.000 139 T CB 2.136 70.988 68.868 -0.026 0.000 1.103 139 T HN 1.386 nan 8.240 nan 0.000 0.486 140 G N -0.482 108.248 108.800 -0.117 0.000 2.356 140 G HA2 0.425 4.384 3.960 -0.001 0.000 0.294 140 G HA3 0.425 4.384 3.960 -0.001 0.000 0.294 140 G C -1.841 172.913 174.900 -0.242 0.000 1.423 140 G CA -0.968 44.085 45.100 -0.078 0.000 0.806 140 G HN 0.693 nan 8.290 nan 0.000 0.527 141 W N 0.835 122.137 121.300 0.003 0.000 2.966 141 W HA 0.487 5.147 4.660 0.001 0.000 0.406 141 W C 1.343 177.855 176.519 -0.011 0.000 1.027 141 W CA 0.013 57.351 57.345 -0.012 0.000 1.930 141 W CB 1.022 30.465 29.460 -0.028 0.000 1.144 141 W HN 0.825 nan 8.180 nan 0.000 0.626 142 G N 2.385 111.274 108.800 0.149 0.000 2.667 142 G HA2 0.241 4.201 3.960 -0.001 0.000 0.250 142 G HA3 0.241 4.201 3.960 -0.001 0.000 0.250 142 G C -1.971 172.981 174.900 0.087 0.000 1.212 142 G CA -0.856 44.307 45.100 0.105 0.000 0.874 142 G HN -0.226 nan 8.290 nan 0.000 0.561 143 P HA 0.052 nan 4.420 nan 0.000 0.272 143 P C 0.697 178.022 177.300 0.042 0.000 1.254 143 P CA -0.219 62.916 63.100 0.058 0.000 0.795 143 P CB 0.922 32.651 31.700 0.049 0.000 1.022 144 L N -0.822 120.422 121.223 0.034 0.000 2.612 144 L HA 0.091 4.431 4.340 -0.001 0.000 0.230 144 L C 1.226 178.110 176.870 0.024 0.000 1.140 144 L CA 0.580 55.434 54.840 0.023 0.000 0.896 144 L CB -0.756 41.313 42.059 0.017 0.000 1.065 144 L HN 0.587 nan 8.230 nan 0.000 0.447 145 K N 0.092 120.509 120.400 0.028 0.000 4.911 145 K HA 0.035 4.354 4.320 -0.001 0.000 0.661 145 K C -1.266 175.351 176.600 0.028 0.000 0.923 145 K CA -0.564 55.739 56.287 0.027 0.000 0.954 145 K CB 0.247 32.760 32.500 0.021 0.000 1.845 145 K HN -0.007 nan 8.250 nan 0.000 0.872 146 E N 1.487 121.702 120.200 0.025 0.000 3.269 146 E HA 0.206 4.555 4.350 -0.001 0.000 0.221 146 E C -0.335 176.278 176.600 0.022 0.000 1.113 146 E CA -0.528 55.887 56.400 0.025 0.000 1.385 146 E CB 1.056 30.771 29.700 0.025 0.000 1.345 146 E HN 0.514 nan 8.360 nan 0.000 0.435 151 Q N 1.796 121.628 119.800 0.053 0.000 2.290 151 Q HA 0.585 4.924 4.340 -0.001 0.000 0.269 151 Q C -2.545 173.514 176.000 0.097 0.000 1.016 151 Q CA -1.775 54.075 55.803 0.080 0.000 0.754 151 Q CB 2.837 31.619 28.738 0.073 0.000 1.247 151 Q HN 0.264 nan 8.270 nan 0.000 0.451 152 P HA 0.215 nan 4.420 nan 0.000 0.278 152 P C -0.313 177.149 177.300 0.270 0.000 1.238 152 P CA -0.300 62.875 63.100 0.125 0.000 0.794 152 P CB 1.564 33.272 31.700 0.014 0.000 0.955 153 S N 0.542 116.356 115.700 0.189 0.000 2.539 153 S HA 0.248 4.717 4.470 -0.001 0.000 0.221 153 S C 0.391 175.144 174.600 0.255 0.000 0.987 153 S CA -0.227 58.122 58.200 0.249 0.000 0.929 153 S CB -0.104 63.165 63.200 0.115 0.000 0.832 153 S HN 0.252 nan 8.310 nan 0.000 0.492 154 V N 2.163 122.092 119.914 0.026 0.000 2.709 154 V HA 0.480 4.599 4.120 -0.001 0.000 0.308 154 V C -0.384 175.273 176.094 -0.730 0.000 1.062 154 V CA -1.140 60.990 62.300 -0.284 0.000 0.901 154 V CB 1.783 33.445 31.823 -0.268 0.000 1.003 154 V HN 0.441 nan 8.190 nan 0.000 0.425 155 L N 4.189 124.751 121.223 -1.102 0.000 2.559 155 L HA 0.157 4.497 4.340 -0.001 0.000 0.282 155 L C 0.196 176.678 176.870 -0.646 0.000 1.232 155 L CA 1.129 55.209 54.840 -1.265 0.000 0.885 155 L CB 0.243 41.841 42.059 -0.768 0.000 1.131 155 L HN 0.664 nan 8.230 nan 0.000 0.498 156 Q N 3.873 123.342 119.800 -0.550 0.000 2.226 156 Q HA 0.579 4.919 4.340 -0.001 0.000 0.256 156 Q C -1.025 174.857 176.000 -0.196 0.000 0.962 156 Q CA -0.491 55.142 55.803 -0.283 0.000 0.887 156 Q CB 2.254 30.869 28.738 -0.205 0.000 1.282 156 Q HN 0.606 nan 8.270 nan 0.000 0.449 157 V N 1.373 121.218 119.914 -0.117 0.000 2.925 157 V HA 0.760 4.879 4.120 -0.001 0.000 0.311 157 V C -1.552 174.528 176.094 -0.023 0.000 1.104 157 V CA -0.676 61.582 62.300 -0.071 0.000 0.954 157 V CB 2.364 34.141 31.823 -0.077 0.000 1.022 157 V HN 0.528 nan 8.190 nan 0.000 0.427 158 V N 5.901 125.819 119.914 0.006 0.000 2.851 158 V HA 0.656 4.775 4.120 -0.001 0.000 0.307 158 V C -1.278 174.844 176.094 0.047 0.000 1.129 158 V CA -0.666 61.662 62.300 0.047 0.000 0.932 158 V CB 2.617 34.486 31.823 0.078 0.000 1.024 158 V HN 0.995 nan 8.190 nan 0.000 0.426 159 N N 6.032 124.776 118.700 0.074 0.000 2.421 159 N HA 0.717 5.456 4.740 -0.001 0.000 0.285 159 N C -1.159 174.399 175.510 0.080 0.000 1.027 159 N CA -0.173 52.906 53.050 0.047 0.000 0.918 159 N CB 1.866 40.395 38.487 0.070 0.000 1.152 159 N HN 0.596 nan 8.380 nan 0.000 0.485 160 L N 2.536 123.755 121.223 -0.007 0.000 2.401 160 L HA 0.582 4.921 4.340 -0.001 0.000 0.266 160 L C -2.417 174.398 176.870 -0.092 0.000 0.991 160 L CA -1.890 52.890 54.840 -0.099 0.000 0.818 160 L CB 3.144 45.238 42.059 0.059 0.000 1.321 160 L HN 0.266 nan 8.230 nan 0.000 0.413 161 P HA 0.293 nan 4.420 nan 0.000 0.288 161 P C -0.497 176.771 177.300 -0.054 0.000 1.267 161 P CA -0.364 62.660 63.100 -0.127 0.000 0.815 161 P CB 1.416 32.992 31.700 -0.206 0.000 0.989 162 I N 1.956 122.522 120.570 -0.007 0.000 2.692 162 I HA 0.064 4.234 4.170 -0.001 0.000 0.284 162 I C 0.576 176.614 176.117 -0.133 0.000 1.159 162 I CA -0.087 61.158 61.300 -0.090 0.000 1.423 162 I CB 0.606 38.495 38.000 -0.186 0.000 1.380 162 I HN 0.058 nan 8.210 nan 0.000 0.580 163 V N 5.307 125.112 119.914 -0.183 0.000 2.547 163 V HA 0.175 4.295 4.120 -0.001 0.000 0.299 163 V C -0.242 175.723 176.094 -0.216 0.000 1.040 163 V CA -0.906 61.241 62.300 -0.256 0.000 0.913 163 V CB 1.753 33.279 31.823 -0.495 0.000 0.992 163 V HN 0.672 nan 8.190 nan 0.000 0.449 164 E N 2.444 122.534 120.200 -0.183 0.000 2.502 164 E HA 0.029 4.379 4.350 -0.001 0.000 0.261 164 E C 1.051 177.580 176.600 -0.118 0.000 0.974 164 E CA 0.104 56.425 56.400 -0.131 0.000 0.936 164 E CB 0.376 30.015 29.700 -0.100 0.000 0.926 164 E HN 0.515 nan 8.360 nan 0.000 0.459 165 R N 3.694 124.154 120.500 -0.067 0.000 2.103 165 R HA -0.137 4.203 4.340 -0.001 0.000 0.242 165 R C -0.812 175.484 176.300 -0.006 0.000 1.142 165 R CA 1.486 57.575 56.100 -0.019 0.000 0.960 165 R CB -0.837 29.474 30.300 0.017 0.000 0.858 165 R HN 0.461 nan 8.270 nan 0.000 0.439 166 P HA -0.118 nan 4.420 nan 0.000 0.218 166 P C 1.077 178.376 177.300 -0.002 0.000 1.148 166 P CA 0.995 64.096 63.100 0.002 0.000 0.822 166 P CB 0.131 31.828 31.700 -0.005 0.000 0.784 167 V N -1.155 118.727 119.914 -0.054 0.000 2.488 167 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 167 V C 2.437 178.480 176.094 -0.085 0.000 1.046 167 V CA 1.627 63.877 62.300 -0.083 0.000 1.053 167 V CB -1.249 30.462 31.823 -0.188 0.000 0.679 167 V HN 0.207 nan 8.190 nan 0.000 0.458 168 c N -0.273 118.258 118.600 -0.115 0.000 2.436 168 c HA -0.146 4.424 4.570 -0.001 0.000 0.277 168 c C 2.764 176.997 174.090 0.238 0.000 1.241 168 c CA 0.807 57.125 56.329 -0.019 0.000 1.721 168 c CB -0.920 41.561 42.510 -0.047 0.000 2.043 168 c HN 0.494 nan 8.230 nan 0.000 0.472 169 K N 0.626 121.135 120.400 0.181 0.000 2.059 169 K HA -0.234 4.085 4.320 -0.001 0.000 0.212 169 K C 1.513 178.210 176.600 0.161 0.000 1.050 169 K CA 2.122 58.514 56.287 0.174 0.000 0.927 169 K CB -0.498 32.065 32.500 0.105 0.000 0.714 169 K HN 0.457 nan 8.250 nan 0.000 0.447 170 D N 0.043 120.520 120.400 0.129 0.000 2.178 170 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 170 D C 1.864 178.261 176.300 0.161 0.000 0.980 170 D CA 1.376 55.449 54.000 0.121 0.000 0.842 170 D CB -0.112 40.745 40.800 0.094 0.000 0.948 170 D HN 0.223 nan 8.370 nan 0.000 0.472 171 S N -1.769 114.071 115.700 0.232 0.000 2.555 171 S HA 0.002 4.472 4.470 -0.001 0.000 0.230 171 S C 0.930 175.682 174.600 0.254 0.000 0.978 171 S CA 0.368 58.734 58.200 0.277 0.000 0.934 171 S CB 0.115 63.579 63.200 0.440 0.000 0.766 171 S HN 0.144 nan 8.310 nan 0.000 0.533 172 T N -0.477 114.219 114.554 0.238 0.000 2.868 172 T HA 0.504 4.853 4.350 -0.001 0.000 0.306 172 T C 0.049 174.824 174.700 0.125 0.000 1.224 172 T CA -0.855 61.367 62.100 0.202 0.000 1.012 172 T CB 1.648 70.680 68.868 0.275 0.000 1.221 172 T HN 0.089 nan 8.240 nan 0.000 0.499 173 R N 1.087 121.634 120.500 0.078 0.000 2.210 173 R HA 0.283 4.622 4.340 -0.001 0.000 0.203 173 R C 0.354 176.650 176.300 -0.007 0.000 1.010 173 R CA 0.108 56.227 56.100 0.031 0.000 1.008 173 R CB -0.098 30.209 30.300 0.012 0.000 0.923 173 R HN 0.474 nan 8.270 nan 0.000 0.469 174 I N 1.556 122.108 120.570 -0.030 0.000 2.752 174 I HA -0.066 4.103 4.170 -0.001 0.000 0.287 174 I C 0.863 176.936 176.117 -0.074 0.000 1.188 174 I CA 0.240 61.462 61.300 -0.129 0.000 1.427 174 I CB 0.322 38.119 38.000 -0.337 0.000 1.365 174 I HN -0.035 nan 8.210 nan 0.000 0.585 175 R N 7.148 127.587 120.500 -0.101 0.000 2.288 175 R HA 0.315 4.655 4.340 -0.001 0.000 0.330 175 R C -0.348 175.932 176.300 -0.034 0.000 1.069 175 R CA -0.331 55.738 56.100 -0.053 0.000 0.941 175 R CB -0.042 30.217 30.300 -0.068 0.000 0.998 175 R HN 0.708 nan 8.270 nan 0.000 0.452 176 I N 1.126 121.718 120.570 0.037 0.000 2.797 176 I HA 0.515 4.684 4.170 -0.001 0.000 0.310 176 I C 0.027 176.199 176.117 0.091 0.000 0.990 176 I CA -0.679 60.680 61.300 0.099 0.000 1.228 176 I CB 1.894 40.007 38.000 0.188 0.000 1.406 176 I HN 0.597 nan 8.210 nan 0.000 0.534 177 T N -0.978 113.647 114.554 0.119 0.000 2.888 177 T HA 0.352 4.701 4.350 -0.001 0.000 0.288 177 T C 0.249 175.021 174.700 0.120 0.000 1.063 177 T CA -0.624 61.528 62.100 0.085 0.000 1.010 177 T CB 1.584 70.479 68.868 0.045 0.000 1.214 177 T HN 0.604 nan 8.240 nan 0.000 0.533 178 D N 0.488 120.936 120.400 0.080 0.000 2.378 178 D HA 0.041 4.680 4.640 -0.001 0.000 0.227 178 D C 0.812 177.164 176.300 0.087 0.000 1.012 178 D CA 0.375 54.426 54.000 0.086 0.000 0.905 178 D CB -0.109 40.707 40.800 0.028 0.000 0.895 178 D HN 0.424 nan 8.370 nan 0.000 0.532 179 N N -0.112 118.646 118.700 0.096 0.000 2.268 179 N HA 0.112 4.852 4.740 -0.001 0.000 0.204 179 N C 0.107 175.763 175.510 0.243 0.000 1.124 179 N CA 0.189 53.306 53.050 0.112 0.000 0.838 179 N CB 0.636 39.142 38.487 0.031 0.000 0.994 179 N HN 0.260 nan 8.380 nan 0.000 0.489 180 M N 0.075 119.849 119.600 0.289 0.000 2.593 180 M HA 0.472 4.952 4.480 -0.001 0.000 0.290 180 M C -1.207 175.303 176.300 0.350 0.000 1.244 180 M CA -1.055 54.416 55.300 0.286 0.000 0.857 180 M CB 2.580 35.376 32.600 0.326 0.000 1.738 180 M HN -0.062 nan 8.290 nan 0.000 0.461 181 F N -0.054 119.970 119.950 0.124 0.000 2.643 181 F HA 0.908 5.433 4.527 -0.003 0.000 0.314 181 F C -1.034 174.660 175.800 -0.176 0.000 1.096 181 F CA -1.489 56.486 58.000 -0.043 0.000 0.953 181 F CB 0.872 39.762 39.000 -0.184 0.000 1.345 181 F HN 0.852 nan 8.300 nan 0.000 0.468 182 c N 1.739 120.261 118.600 -0.130 0.000 2.779 182 c HA 1.036 5.605 4.570 -0.001 0.000 0.314 182 c C -0.607 173.374 174.090 -0.181 0.000 1.231 182 c CA -0.059 55.988 56.329 -0.471 0.000 1.652 182 c CB 0.810 42.641 42.510 -1.131 0.000 2.198 182 c HN 1.636 nan 8.230 nan 0.000 0.483 183 A N 1.309 124.071 122.820 -0.097 0.000 2.520 183 A HA 0.729 5.048 4.320 -0.001 0.000 0.298 183 A C -1.564 176.105 177.584 0.141 0.000 1.051 183 A CA -0.461 51.571 52.037 -0.010 0.000 0.690 183 A CB 0.623 19.587 19.000 -0.060 0.000 1.281 183 A HN 0.911 nan 8.150 nan 0.000 0.402 184 Y N 1.101 121.513 120.300 0.187 0.000 2.326 184 Y HA 0.264 4.820 4.550 0.010 0.000 0.333 184 Y C 1.538 177.566 175.900 0.213 0.000 1.240 184 Y CA 0.358 58.558 58.100 0.166 0.000 1.365 184 Y CB 1.093 39.608 38.460 0.092 0.000 1.289 184 Y HN 0.750 nan 8.280 nan 0.000 0.548 185 K N 1.283 121.914 120.400 0.384 0.000 2.400 185 K HA 0.015 4.335 4.320 -0.001 0.000 0.194 185 K C 0.030 176.742 176.600 0.187 0.000 1.033 185 K CA 0.143 56.616 56.287 0.311 0.000 1.021 185 K CB 0.048 32.694 32.500 0.244 0.000 0.808 185 K HN 0.594 nan 8.250 nan 0.000 0.505 186 K N 1.000 121.200 120.400 -0.332 0.000 2.734 186 K HA -0.264 4.056 4.320 -0.001 0.000 0.553 186 K C -0.151 176.232 176.600 -0.362 0.000 2.461 186 K CA 1.197 57.175 56.287 -0.516 0.000 1.892 186 K CB -0.075 31.766 32.500 -1.099 0.000 1.781 186 K HN 0.220 nan 8.250 nan 0.000 0.604 187 R N -0.596 119.802 120.500 -0.170 0.000 3.018 187 R HA 0.770 5.109 4.340 -0.001 0.000 0.243 187 R C -0.242 176.154 176.300 0.160 0.000 1.315 187 R CA -0.646 55.480 56.100 0.042 0.000 1.039 187 R CB 2.054 32.363 30.300 0.016 0.000 1.315 187 R HN 0.864 nan 8.270 nan 0.000 0.492 188 G N 0.776 109.668 108.800 0.154 0.000 2.435 188 G HA2 0.256 4.215 3.960 -0.001 0.000 0.603 188 G HA3 0.256 4.215 3.960 -0.001 0.000 0.603 188 G C -2.027 172.960 174.900 0.146 0.000 1.496 188 G CA -0.651 44.541 45.100 0.155 0.000 0.896 188 G HN 0.570 nan 8.290 nan 0.000 0.657 189 D N -0.624 119.846 120.400 0.116 0.000 2.742 189 D HA 0.753 5.393 4.640 -0.001 0.000 0.262 189 D C 0.210 176.573 176.300 0.106 0.000 1.240 189 D CA 0.676 54.744 54.000 0.114 0.000 0.752 189 D CB 1.587 42.428 40.800 0.068 0.000 1.290 189 D HN 1.211 nan 8.370 nan 0.000 0.420 190 A N 0.133 123.021 122.820 0.113 0.000 2.252 190 A HA 0.783 5.102 4.320 -0.001 0.000 0.305 190 A C -0.488 177.131 177.584 0.058 0.000 1.097 190 A CA -0.270 51.824 52.037 0.095 0.000 0.849 190 A CB 0.936 20.000 19.000 0.107 0.000 1.142 190 A HN 0.731 nan 8.150 nan 0.000 0.499 191 c N 0.007 118.642 118.600 0.059 0.000 3.113 191 c HA 0.539 5.108 4.570 -0.001 0.000 0.376 191 c C 0.487 174.616 174.090 0.064 0.000 1.077 191 c CA -0.124 56.237 56.329 0.054 0.000 1.253 191 c CB 0.068 42.607 42.510 0.048 0.000 1.637 191 c HN 1.133 nan 8.230 nan 0.000 0.535 192 E N 2.008 122.249 120.200 0.067 0.000 3.365 192 E HA -0.313 4.036 4.350 -0.001 0.000 0.433 192 E C 1.375 178.027 176.600 0.087 0.000 1.581 192 E CA 2.047 58.492 56.400 0.075 0.000 1.316 192 E CB -1.624 28.112 29.700 0.060 0.000 1.452 192 E HN 1.337 nan 8.360 nan 0.000 0.452 193 G N 1.424 110.267 108.800 0.072 0.000 2.564 193 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 193 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 193 G C 0.894 175.845 174.900 0.085 0.000 1.124 193 G CA 1.156 46.294 45.100 0.063 0.000 0.764 193 G HN 0.267 nan 8.290 nan 0.000 0.550 194 D N 0.204 120.661 120.400 0.095 0.000 2.317 194 D HA 0.025 4.664 4.640 -0.001 0.000 0.211 194 D C 1.444 177.810 176.300 0.109 0.000 0.966 194 D CA 0.186 54.249 54.000 0.105 0.000 0.876 194 D CB -0.014 40.843 40.800 0.095 0.000 0.927 194 D HN 0.117 nan 8.370 nan 0.000 0.519 195 S N -0.990 114.777 115.700 0.111 0.000 2.573 195 S HA 0.220 4.689 4.470 -0.001 0.000 0.297 195 S C 1.504 176.145 174.600 0.069 0.000 1.280 195 S CA 1.024 59.306 58.200 0.137 0.000 1.061 195 S CB 0.444 63.793 63.200 0.249 0.000 0.812 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.891 111.730 108.800 0.066 0.000 2.241 196 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 196 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 196 G C 0.495 175.466 174.900 0.118 0.000 0.998 196 G CA 0.151 45.277 45.100 0.043 0.000 0.621 196 G HN 1.187 nan 8.290 nan 0.000 0.519 197 G N 1.032 109.920 108.800 0.147 0.000 2.634 197 G HA2 0.568 4.527 3.960 -0.001 0.000 0.255 197 G HA3 0.568 4.527 3.960 -0.001 0.000 0.255 197 G C -1.867 173.180 174.900 0.245 0.000 1.205 197 G CA -0.125 45.090 45.100 0.191 0.000 0.884 197 G HN 0.391 nan 8.290 nan 0.000 0.549 198 P HA 0.288 nan 4.420 nan 0.000 0.282 198 P C -1.426 176.076 177.300 0.336 0.000 1.249 198 P CA -0.472 62.802 63.100 0.290 0.000 0.806 198 P CB 1.442 33.290 31.700 0.247 0.000 0.984 199 F N 4.701 124.775 119.950 0.207 0.000 2.375 199 F HA 0.394 4.919 4.527 -0.004 0.000 0.361 199 F C -0.557 175.333 175.800 0.149 0.000 1.117 199 F CA -0.664 57.419 58.000 0.139 0.000 1.037 199 F CB 0.845 39.851 39.000 0.011 0.000 1.192 199 F HN 0.179 nan 8.300 nan 0.000 0.452 200 V N 4.323 124.207 119.914 -0.050 0.000 2.919 200 V HA 0.728 4.848 4.120 -0.001 0.000 0.316 200 V C -0.699 175.451 176.094 0.093 0.000 1.077 200 V CA -0.902 61.462 62.300 0.108 0.000 0.977 200 V CB 2.072 34.008 31.823 0.187 0.000 1.039 200 V HN 0.827 nan 8.190 nan 0.000 0.441 201 M N 2.446 122.168 119.600 0.203 0.000 2.501 201 M HA 0.530 5.009 4.480 -0.001 0.000 0.293 201 M C -0.929 175.306 176.300 -0.108 0.000 1.192 201 M CA -0.565 54.770 55.300 0.059 0.000 0.886 201 M CB 2.777 35.392 32.600 0.025 0.000 1.710 201 M HN 0.797 nan 8.290 nan 0.000 0.457 202 K N 1.154 121.226 120.400 -0.545 0.000 2.234 202 K HA 0.386 4.706 4.320 -0.001 0.000 0.277 202 K C 0.227 176.586 176.600 -0.402 0.000 1.038 202 K CA -0.159 55.589 56.287 -0.899 0.000 0.888 202 K CB 1.586 33.150 32.500 -1.560 0.000 1.091 202 K HN 0.741 nan 8.250 nan 0.000 0.467 203 S N 3.685 119.265 115.700 -0.200 0.000 2.154 203 S HA -0.170 4.299 4.470 -0.001 0.000 0.154 203 S C 0.812 175.327 174.600 -0.141 0.000 1.392 203 S CA 1.240 59.373 58.200 -0.111 0.000 2.418 203 S CB -0.431 62.796 63.200 0.045 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.771 119.470 118.700 -0.003 0.000 2.048 204 N HA -0.393 4.346 4.740 -0.001 0.000 0.229 204 N C 0.236 175.744 175.510 -0.004 0.000 1.384 204 N CA 1.289 54.348 53.050 0.015 0.000 0.812 204 N CB -1.453 37.068 38.487 0.056 0.000 1.303 204 N HN 0.704 nan 8.380 nan 0.000 0.639 205 N N -1.381 117.290 118.700 -0.047 0.000 2.863 205 N HA -0.180 4.559 4.740 -0.001 0.000 0.245 205 N C -0.825 174.616 175.510 -0.116 0.000 1.001 205 N CA 1.421 54.414 53.050 -0.095 0.000 0.901 205 N CB -0.486 37.973 38.487 -0.046 0.000 1.124 205 N HN 0.545 nan 8.380 nan 0.000 0.582 206 R N -0.836 119.618 120.500 -0.078 0.000 2.536 206 R HA 0.398 4.738 4.340 -0.001 0.000 0.279 206 R C -0.587 175.586 176.300 -0.212 0.000 1.001 206 R CA -0.497 55.541 56.100 -0.105 0.000 1.027 206 R CB 0.605 30.806 30.300 -0.165 0.000 1.096 206 R HN 0.100 nan 8.270 nan 0.000 0.502 207 W N 1.520 122.702 121.300 -0.198 0.000 2.316 207 W HA 0.272 4.930 4.660 -0.003 0.000 0.311 207 W C -0.471 175.761 176.519 -0.478 0.000 1.217 207 W CA 0.092 57.291 57.345 -0.243 0.000 1.199 207 W CB 0.509 29.781 29.460 -0.314 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.230 121.517 120.300 -0.021 0.000 2.429 208 Y HA 0.225 4.774 4.550 -0.002 0.000 0.342 208 Y C 0.153 176.042 175.900 -0.017 0.000 1.004 208 Y CA -1.282 56.788 58.100 -0.050 0.000 1.075 208 Y CB 1.866 40.307 38.460 -0.031 0.000 1.214 208 Y HN 0.297 nan 8.280 nan 0.000 0.455 209 Q N 3.496 123.367 119.800 0.118 0.000 2.377 209 Q HA 0.212 4.552 4.340 -0.001 0.000 0.249 209 Q C -0.031 176.121 176.000 0.253 0.000 1.005 209 Q CA -0.432 55.459 55.803 0.147 0.000 0.912 209 Q CB 0.631 29.420 28.738 0.085 0.000 1.223 209 Q HN 0.765 nan 8.270 nan 0.000 0.459 210 M N 1.862 121.652 119.600 0.317 0.000 2.501 210 M HA 0.275 4.754 4.480 -0.001 0.000 0.261 210 M C 0.734 177.288 176.300 0.423 0.000 1.129 210 M CA 0.522 56.000 55.300 0.296 0.000 1.126 210 M CB 0.106 32.819 32.600 0.188 0.000 1.359 210 M HN 0.565 nan 8.290 nan 0.000 0.471 211 G N 0.198 109.306 108.800 0.512 0.000 2.708 211 G HA2 0.736 4.695 3.960 -0.001 0.000 0.289 211 G HA3 0.736 4.695 3.960 -0.001 0.000 0.289 211 G C -1.513 173.620 174.900 0.388 0.000 1.416 211 G CA -0.599 44.761 45.100 0.434 0.000 0.829 211 G HN 0.128 nan 8.290 nan 0.000 0.480 212 I N 0.615 121.372 120.570 0.312 0.000 2.466 212 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 212 I C -0.056 176.187 176.117 0.209 0.000 1.026 212 I CA -1.029 60.434 61.300 0.273 0.000 1.078 212 I CB 2.371 40.490 38.000 0.199 0.000 1.249 212 I HN 0.149 nan 8.210 nan 0.000 0.429 213 V N 5.133 125.163 119.914 0.193 0.000 2.475 213 V HA -0.059 4.060 4.120 -0.001 0.000 0.292 213 V C 0.956 177.046 176.094 -0.008 0.000 1.003 213 V CA 0.802 63.048 62.300 -0.089 0.000 1.120 213 V CB 0.728 32.569 31.823 0.031 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.304 120.932 115.700 -0.120 0.000 2.811 214 S HA 0.307 4.776 4.470 -0.001 0.000 0.237 214 S C 0.058 174.799 174.600 0.234 0.000 1.038 214 S CA 0.096 58.401 58.200 0.174 0.000 0.881 214 S CB 0.462 63.788 63.200 0.210 0.000 0.815 214 S HN 0.887 nan 8.310 nan 0.000 0.582 215 W N -0.578 120.666 121.300 -0.094 0.000 2.937 215 W HA 0.610 5.271 4.660 0.001 0.000 0.360 215 W C -0.545 175.980 176.519 0.010 0.000 1.215 215 W CA -0.537 56.755 57.345 -0.088 0.000 1.183 215 W CB 0.261 29.642 29.460 -0.132 0.000 1.458 215 W HN 0.460 nan 8.180 nan 0.000 0.574 216 G N 0.343 109.318 108.800 0.292 0.000 2.506 216 G HA2 0.450 4.409 3.960 -0.001 0.000 0.292 216 G HA3 0.450 4.409 3.960 -0.001 0.000 0.292 216 G C -1.581 173.482 174.900 0.272 0.000 1.425 216 G CA -0.673 44.522 45.100 0.158 0.000 0.788 216 G HN 0.826 nan 8.290 nan 0.000 0.490 220 c N 0.579 119.194 118.600 0.024 0.000 3.074 220 c HA 0.802 5.371 4.570 -0.001 0.000 0.224 220 c C 0.288 174.385 174.090 0.012 0.000 1.988 220 c CA -0.399 55.943 56.329 0.022 0.000 1.470 220 c CB -1.445 41.083 42.510 0.030 0.000 2.762 220 c HN 0.584 nan 8.230 nan 0.000 0.502 221 R N 0.464 120.939 120.500 -0.041 0.000 3.681 221 R HA 0.113 4.452 4.340 -0.001 0.000 0.252 221 R C -2.084 174.164 176.300 -0.087 0.000 1.000 221 R CA -0.650 55.423 56.100 -0.045 0.000 1.056 221 R CB 0.636 30.918 30.300 -0.030 0.000 1.243 221 R HN 0.190 nan 8.270 nan 0.000 0.549 222 D N 0.775 121.140 120.400 -0.059 0.000 2.493 222 D HA 0.199 4.838 4.640 -0.001 0.000 0.240 222 D C 1.421 177.662 176.300 -0.097 0.000 1.142 222 D CA 2.214 56.174 54.000 -0.066 0.000 0.872 222 D CB 0.921 41.708 40.800 -0.022 0.000 1.173 222 D HN 0.772 nan 8.370 nan 0.000 0.467 223 G N 1.530 110.238 108.800 -0.154 0.000 2.179 223 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 223 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 223 G C 0.333 175.066 174.900 -0.280 0.000 0.977 223 G CA 0.201 45.225 45.100 -0.126 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.396 119.721 120.400 -0.472 0.000 2.208 224 K HA 0.774 5.093 4.320 -0.001 0.000 0.247 224 K C -0.856 175.226 176.600 -0.863 0.000 0.953 224 K CA -0.669 55.371 56.287 -0.411 0.000 0.837 224 K CB 1.603 34.020 32.500 -0.138 0.000 1.131 224 K HN 0.227 nan 8.250 nan 0.000 0.431 225 Y N -1.436 118.836 120.300 -0.047 0.000 2.545 225 Y HA 0.444 4.992 4.550 -0.004 0.000 0.348 225 Y C 0.794 176.522 175.900 -0.287 0.000 1.002 225 Y CA -1.167 56.828 58.100 -0.175 0.000 1.039 225 Y CB 1.950 40.228 38.460 -0.302 0.000 1.271 225 Y HN 0.685 nan 8.280 nan 0.000 0.467 226 G N 1.154 109.888 108.800 -0.111 0.000 2.415 226 G HA2 0.462 4.421 3.960 -0.001 0.000 0.269 226 G HA3 0.462 4.421 3.960 -0.001 0.000 0.269 226 G C -1.424 173.130 174.900 -0.577 0.000 1.209 226 G CA -0.188 44.755 45.100 -0.262 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.534 227 F N 0.506 119.970 119.950 -0.810 0.000 2.421 227 F HA 0.532 5.059 4.527 0.000 0.000 0.337 227 F C -0.365 174.868 175.800 -0.945 0.000 1.105 227 F CA -0.340 57.129 58.000 -0.884 0.000 1.049 227 F CB 1.876 39.965 39.000 -1.519 0.000 1.139 227 F HN 0.315 nan 8.300 nan 0.000 0.479 228 Y N 0.056 119.977 120.300 -0.633 0.000 2.499 228 Y HA 0.400 4.948 4.550 -0.003 0.000 0.347 228 Y C 0.217 175.836 175.900 -0.468 0.000 0.987 228 Y CA -1.420 56.280 58.100 -0.668 0.000 1.044 228 Y CB 1.629 39.304 38.460 -1.309 0.000 1.245 228 Y HN 0.407 nan 8.280 nan 0.000 0.461 229 T N 2.659 117.204 114.554 -0.015 0.000 2.870 229 T HA -0.037 4.313 4.350 -0.001 0.000 0.300 229 T C -0.170 174.660 174.700 0.217 0.000 0.989 229 T CA -0.076 62.099 62.100 0.125 0.000 1.139 229 T CB -0.182 68.782 68.868 0.161 0.000 0.920 229 T HN 0.452 nan 8.240 nan 0.000 0.537 230 H N 4.585 123.783 119.070 0.214 0.000 3.205 230 H HA 0.155 4.711 4.556 -0.001 0.000 0.262 230 H C 1.070 176.556 175.328 0.265 0.000 1.333 230 H CA -0.602 55.658 56.048 0.353 0.000 1.499 230 H CB -0.204 29.741 29.762 0.305 0.000 1.609 230 H HN 0.395 nan 8.280 nan 0.000 0.498 231 V N 5.769 125.960 119.914 0.462 0.000 2.282 231 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 231 V C 2.229 178.536 176.094 0.356 0.000 1.057 231 V CA 1.971 64.489 62.300 0.363 0.000 1.032 231 V CB -0.910 31.105 31.823 0.320 0.000 0.645 231 V HN 0.587 nan 8.190 nan 0.000 0.447 232 F N 1.216 121.379 119.950 0.355 0.000 2.161 232 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 232 F C 2.565 178.456 175.800 0.152 0.000 1.089 232 F CA 1.565 59.710 58.000 0.241 0.000 1.282 232 F CB -0.323 38.816 39.000 0.232 0.000 1.010 232 F HN -0.035 nan 8.300 nan 0.000 0.485 233 R N 0.375 120.837 120.500 -0.064 0.000 2.159 233 R HA -0.062 4.277 4.340 -0.001 0.000 0.237 233 R C 1.593 177.787 176.300 -0.177 0.000 1.131 233 R CA 1.126 57.056 56.100 -0.283 0.000 0.982 233 R CB -0.704 29.390 30.300 -0.342 0.000 0.868 233 R HN 0.385 nan 8.270 nan 0.000 0.453 234 L N 0.181 121.383 121.223 -0.035 0.000 2.910 234 L HA 0.178 4.517 4.340 -0.001 0.000 0.252 234 L C 1.713 178.667 176.870 0.140 0.000 1.195 234 L CA -0.235 54.662 54.840 0.095 0.000 1.003 234 L CB 0.221 42.380 42.059 0.167 0.000 1.328 234 L HN -0.132 nan 8.230 nan 0.000 0.540 235 K N 1.103 121.470 120.400 -0.054 0.000 2.097 235 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 235 K C 2.039 178.620 176.600 -0.032 0.000 1.049 235 K CA 1.408 57.663 56.287 -0.054 0.000 0.933 235 K CB 0.181 32.560 32.500 -0.202 0.000 0.717 235 K HN -0.024 nan 8.250 nan 0.000 0.442 236 K N -0.478 119.897 120.400 -0.042 0.000 2.057 236 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 236 K C 2.005 178.623 176.600 0.029 0.000 1.049 236 K CA 1.584 57.862 56.287 -0.015 0.000 0.931 236 K CB -0.743 31.753 32.500 -0.007 0.000 0.714 236 K HN 0.410 nan 8.250 nan 0.000 0.440 237 W N 1.833 123.104 121.300 -0.048 0.000 2.381 237 W HA -0.047 4.613 4.660 -0.001 0.000 0.301 237 W C 1.789 178.251 176.519 -0.094 0.000 1.205 237 W CA 0.972 58.279 57.345 -0.063 0.000 1.285 237 W CB -0.317 29.125 29.460 -0.030 0.000 1.133 237 W HN -0.086 nan 8.180 nan 0.000 0.521 238 I N 0.799 121.300 120.570 -0.114 0.000 2.118 238 I HA -0.404 3.765 4.170 -0.001 0.000 0.241 238 I C 2.718 178.529 176.117 -0.510 0.000 1.070 238 I CA 1.538 62.587 61.300 -0.417 0.000 1.327 238 I CB -0.821 37.128 38.000 -0.086 0.000 1.034 238 I HN 0.074 nan 8.210 nan 0.000 0.405 239 Q N 0.848 120.466 119.800 -0.303 0.000 2.096 239 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 239 Q C 2.205 177.996 176.000 -0.349 0.000 0.982 239 Q CA 1.502 57.138 55.803 -0.278 0.000 0.850 239 Q CB -0.284 28.360 28.738 -0.156 0.000 0.901 239 Q HN 0.536 nan 8.270 nan 0.000 0.422 240 K N -0.051 120.135 120.400 -0.357 0.000 2.009 240 K HA -0.124 4.195 4.320 -0.001 0.000 0.210 240 K C 2.232 178.533 176.600 -0.498 0.000 1.049 240 K CA 1.482 57.552 56.287 -0.362 0.000 0.929 240 K CB -0.235 32.094 32.500 -0.286 0.000 0.714 240 K HN 0.026 nan 8.250 nan 0.000 0.440 241 V N 1.895 121.406 119.914 -0.672 0.000 2.255 241 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 241 V C 2.274 177.953 176.094 -0.692 0.000 1.051 241 V CA 1.744 63.631 62.300 -0.688 0.000 1.018 241 V CB -0.390 30.764 31.823 -1.116 0.000 0.641 241 V HN 0.281 nan 8.190 nan 0.000 0.445 242 I N -0.083 119.964 120.570 -0.871 0.000 2.252 242 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 242 I C 2.250 178.168 176.117 -0.332 0.000 1.102 242 I CA 1.458 62.267 61.300 -0.818 0.000 1.385 242 I CB -0.458 37.032 38.000 -0.850 0.000 1.064 242 I HN 0.313 nan 8.210 nan 0.000 0.414 243 D N 0.497 120.700 120.400 -0.328 0.000 2.117 243 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 243 D C 2.266 178.419 176.300 -0.245 0.000 0.982 243 D CA 1.247 55.113 54.000 -0.223 0.000 0.828 243 D CB -0.155 40.519 40.800 -0.210 0.000 0.967 243 D HN 0.410 nan 8.370 nan 0.000 0.464 244 Q N -1.186 118.354 119.800 -0.433 0.000 2.187 244 Q HA 0.046 4.385 4.340 -0.001 0.000 0.199 244 Q C 0.692 176.314 176.000 -0.630 0.000 0.957 244 Q CA 0.619 56.038 55.803 -0.641 0.000 0.857 244 Q CB 0.342 28.422 28.738 -1.096 0.000 0.929 244 Q HN 0.258 nan 8.270 nan 0.000 0.453 245 F N -1.514 118.436 119.950 0.000 0.000 2.750 245 F HA 0.493 5.019 4.527 -0.001 0.000 0.295 245 F C 1.372 177.314 175.800 0.237 0.000 1.251 245 F CA -0.278 57.795 58.000 0.122 0.000 1.043 245 F CB 0.356 39.442 39.000 0.143 0.000 1.928 245 F HN 0.044 nan 8.300 nan 0.000 0.526 246 G N 0.231 109.372 108.800 0.569 0.000 2.141 246 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.242 246 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.242 246 G C -0.022 174.967 174.900 0.149 0.000 0.982 246 G CA -0.290 45.022 45.100 0.352 0.000 0.662 246 G HN 0.336 nan 8.290 nan 0.000 0.527 247 E N 0.000 120.292 120.200 0.154 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.453 56.400 0.088 0.000 0.976 247 E CB 0.000 29.762 29.700 0.103 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440