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 2hpq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 4.903 124.853 119.914 0.059 0.000 2.432 17 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 17 V C 0.641 176.768 176.094 0.055 0.000 1.043 17 V CA -0.344 61.987 62.300 0.052 0.000 0.925 17 V CB 0.956 32.808 31.823 0.049 0.000 0.985 17 V HN 0.857 nan 8.190 nan 0.000 0.466 18 E N 2.335 122.561 120.200 0.043 0.000 2.287 18 E HA -0.171 4.179 4.350 -0.000 0.000 0.229 18 E C 0.346 176.972 176.600 0.044 0.000 1.194 18 E CA 0.997 57.420 56.400 0.039 0.000 0.704 18 E CB -1.028 28.697 29.700 0.042 0.000 1.216 18 E HN 1.100 nan 8.360 nan 0.000 0.381 19 G N -0.982 107.839 108.800 0.035 0.000 3.058 19 G HA2 0.772 4.732 3.960 -0.000 0.000 0.282 19 G HA3 0.772 4.732 3.960 -0.000 0.000 0.282 19 G C -0.507 174.402 174.900 0.014 0.000 1.248 19 G CA 0.293 45.412 45.100 0.031 0.000 0.822 19 G HN 0.253 nan 8.290 nan 0.000 0.579 20 S N -1.044 114.658 115.700 0.004 0.000 2.851 20 S HA 0.559 5.029 4.470 -0.000 0.000 0.313 20 S C -1.674 172.913 174.600 -0.021 0.000 1.163 20 S CA -0.873 57.325 58.200 -0.004 0.000 0.850 20 S CB 1.430 64.632 63.200 0.004 0.000 1.245 20 S HN 0.407 nan 8.310 nan 0.000 0.558 21 D N 1.915 122.308 120.400 -0.011 0.000 2.472 21 D HA 0.433 5.073 4.640 -0.000 0.000 0.248 21 D C 0.298 176.605 176.300 0.012 0.000 1.174 21 D CA 0.442 54.437 54.000 -0.009 0.000 0.883 21 D CB 0.336 41.146 40.800 0.017 0.000 1.149 21 D HN 0.771 nan 8.370 nan 0.000 0.488 22 A N 3.597 126.422 122.820 0.008 0.000 2.462 22 A HA 0.095 4.415 4.320 -0.000 0.000 0.243 22 A C 0.796 178.435 177.584 0.093 0.000 1.076 22 A CA -0.363 51.683 52.037 0.015 0.000 0.773 22 A CB 0.350 19.331 19.000 -0.032 0.000 1.010 22 A HN 0.504 nan 8.150 nan 0.000 0.493 23 E N 0.316 120.517 120.200 0.002 0.000 2.410 23 E HA 0.176 4.526 4.350 -0.000 0.000 0.255 23 E C 0.006 176.547 176.600 -0.099 0.000 1.194 23 E CA -0.141 56.243 56.400 -0.027 0.000 0.955 23 E CB 0.795 30.461 29.700 -0.058 0.000 0.988 23 E HN 0.670 nan 8.360 nan 0.000 0.461 24 I N -1.214 119.242 120.570 -0.190 0.000 2.365 24 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 24 I C 0.652 176.677 176.117 -0.152 0.000 1.004 24 I CA 0.290 61.391 61.300 -0.332 0.000 1.311 24 I CB 0.437 38.146 38.000 -0.485 0.000 1.401 24 I HN 0.695 nan 8.210 nan 0.000 0.491 25 G N 5.582 114.306 108.800 -0.126 0.000 2.147 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 25 G C 0.465 175.207 174.900 -0.263 0.000 1.005 25 G CA 0.503 45.527 45.100 -0.127 0.000 0.713 25 G HN 0.745 nan 8.290 nan 0.000 0.515 26 M N -0.483 118.952 119.600 -0.275 0.000 2.287 26 M HA 0.256 4.736 4.480 -0.000 0.000 0.266 26 M C 1.016 176.963 176.300 -0.588 0.000 1.079 26 M CA 1.538 56.630 55.300 -0.347 0.000 1.146 26 M CB 0.390 32.851 32.600 -0.232 0.000 1.374 26 M HN 0.190 nan 8.290 nan 0.000 0.435 27 S N 0.488 115.806 115.700 -0.637 0.000 2.279 27 S HA 0.331 4.801 4.470 -0.000 0.000 0.176 27 S C -2.087 171.856 174.600 -1.095 0.000 1.554 27 S CA -1.220 56.337 58.200 -1.071 0.000 1.242 27 S CB 0.958 63.822 63.200 -0.560 0.000 1.163 27 S HN 0.153 nan 8.310 nan 0.000 0.449 28 P HA 0.011 nan 4.420 nan 0.000 0.226 28 P C 0.794 177.832 177.300 -0.436 0.000 1.153 28 P CA 0.590 63.312 63.100 -0.631 0.000 0.777 28 P CB -0.153 31.295 31.700 -0.420 0.000 0.794 29 W N -0.708 120.563 121.300 -0.048 0.000 3.139 29 W HA 0.321 4.980 4.660 -0.000 0.000 0.260 29 W C 0.645 177.172 176.519 0.013 0.000 1.312 29 W CA -0.556 56.772 57.345 -0.028 0.000 1.606 29 W CB -1.676 27.763 29.460 -0.036 0.000 1.118 29 W HN -0.122 nan 8.180 nan 0.000 0.675 30 Q N 2.050 121.878 119.800 0.046 0.000 2.337 30 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 30 Q C -0.710 175.406 176.000 0.193 0.000 1.002 30 Q CA 0.252 56.137 55.803 0.136 0.000 0.888 30 Q CB 0.968 29.683 28.738 -0.037 0.000 1.222 30 Q HN 0.095 nan 8.270 nan 0.000 0.400 31 V N 4.977 125.044 119.914 0.256 0.000 2.823 31 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 31 V C -0.533 175.771 176.094 0.350 0.000 1.072 31 V CA -0.907 61.550 62.300 0.263 0.000 0.937 31 V CB 1.939 33.881 31.823 0.199 0.000 1.013 31 V HN 0.936 nan 8.190 nan 0.000 0.430 32 M N 4.546 124.296 119.600 0.250 0.000 2.101 32 M HA 0.461 4.941 4.480 -0.000 0.000 0.340 32 M C -1.302 175.085 176.300 0.145 0.000 1.057 32 M CA -0.697 54.702 55.300 0.165 0.000 0.984 32 M CB 0.819 33.322 32.600 -0.162 0.000 1.560 32 M HN 0.472 nan 8.290 nan 0.000 0.435 33 L N 6.600 127.927 121.223 0.173 0.000 2.295 33 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 33 L C -1.715 175.257 176.870 0.171 0.000 1.079 33 L CA 0.388 55.315 54.840 0.145 0.000 0.830 33 L CB -0.025 42.098 42.059 0.108 0.000 1.200 33 L HN 0.682 nan 8.230 nan 0.000 0.438 34 F N 5.366 125.307 119.950 -0.015 0.000 2.493 34 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 34 F C 0.574 176.360 175.800 -0.022 0.000 1.126 34 F CA -0.719 57.261 58.000 -0.034 0.000 0.937 34 F CB 1.077 40.038 39.000 -0.064 0.000 1.146 34 F HN 0.578 nan 8.300 nan 0.000 0.442 35 R N 2.604 122.812 120.500 -0.488 0.000 2.697 35 R HA 0.333 4.673 4.340 -0.000 0.000 0.262 35 R C -0.270 175.771 176.300 -0.431 0.000 1.255 35 R CA -0.044 55.843 56.100 -0.354 0.000 1.136 35 R CB 0.649 30.765 30.300 -0.306 0.000 1.169 35 R HN 0.671 nan 8.270 nan 0.000 0.594 36 S N 1.611 117.267 115.700 -0.074 0.000 2.481 36 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 36 S C -1.998 172.557 174.600 -0.076 0.000 1.247 36 S CA -1.381 56.785 58.200 -0.057 0.000 1.053 36 S CB 0.520 63.712 63.200 -0.013 0.000 0.925 36 S HN 0.460 nan 8.310 nan 0.000 0.491 37 P HA 0.055 nan 4.420 nan 0.000 0.264 37 P C -0.621 176.569 177.300 -0.183 0.000 1.183 37 P CA 0.063 63.107 63.100 -0.094 0.000 0.763 37 P CB 0.220 31.869 31.700 -0.086 0.000 0.807 38 Q N 2.396 122.134 119.800 -0.103 0.000 2.300 38 Q HA 0.105 4.445 4.340 -0.000 0.000 0.262 38 Q C 0.315 176.118 176.000 -0.329 0.000 1.109 38 Q CA 0.610 56.313 55.803 -0.168 0.000 0.905 38 Q CB 0.582 29.504 28.738 0.306 0.000 1.280 38 Q HN 0.506 nan 8.270 nan 0.000 0.426 39 E N 3.565 123.232 120.200 -0.889 0.000 2.372 39 E HA 0.292 4.642 4.350 -0.000 0.000 0.279 39 E C -1.782 174.417 176.600 -0.668 0.000 0.946 39 E CA -0.776 55.323 56.400 -0.501 0.000 0.769 39 E CB 1.779 31.314 29.700 -0.275 0.000 1.230 39 E HN 0.504 nan 8.360 nan 0.000 0.442 40 L N 4.622 125.734 121.223 -0.185 0.000 2.350 40 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 40 L C -0.148 176.705 176.870 -0.028 0.000 1.099 40 L CA -0.154 54.687 54.840 0.002 0.000 0.808 40 L CB 0.557 42.683 42.059 0.113 0.000 1.149 40 L HN 0.772 nan 8.230 nan 0.000 0.442 41 L N 3.494 124.721 121.223 0.007 0.000 2.435 41 L HA 0.340 4.680 4.340 -0.000 0.000 0.195 41 L C 0.224 177.125 176.870 0.053 0.000 1.072 41 L CA -0.031 54.814 54.840 0.007 0.000 0.833 41 L CB 0.266 42.316 42.059 -0.015 0.000 1.081 41 L HN 0.671 nan 8.230 nan 0.000 0.485 42 c N -1.767 116.886 118.600 0.087 0.000 3.263 42 c HA 0.646 5.216 4.570 -0.000 0.000 0.369 42 c C 0.155 174.352 174.090 0.180 0.000 1.634 42 c CA -0.784 55.613 56.329 0.114 0.000 1.143 42 c CB 0.657 43.193 42.510 0.042 0.000 1.910 42 c HN 0.411 nan 8.230 nan 0.000 0.425 43 G N -0.567 108.340 108.800 0.178 0.000 2.735 43 G HA2 0.976 4.936 3.960 -0.000 0.000 0.301 43 G HA3 0.976 4.936 3.960 -0.000 0.000 0.301 43 G C -0.944 174.062 174.900 0.177 0.000 1.279 43 G CA 0.199 45.436 45.100 0.228 0.000 1.019 43 G HN 1.727 nan 8.290 nan 0.000 0.497 44 A N -1.120 121.821 122.820 0.201 0.000 2.515 44 A HA 0.874 5.194 4.320 -0.000 0.000 0.299 44 A C -0.501 177.207 177.584 0.208 0.000 1.179 44 A CA -0.245 51.903 52.037 0.185 0.000 0.656 44 A CB 0.990 20.093 19.000 0.172 0.000 1.306 44 A HN 1.498 nan 8.150 nan 0.000 0.459 45 S N -0.767 115.054 115.700 0.203 0.000 2.634 45 S HA 0.745 5.215 4.470 -0.000 0.000 0.296 45 S C -1.034 173.691 174.600 0.208 0.000 1.104 45 S CA -0.608 57.727 58.200 0.225 0.000 0.920 45 S CB 1.490 64.794 63.200 0.174 0.000 1.111 45 S HN 0.676 nan 8.310 nan 0.000 0.493 46 L N 2.423 123.778 121.223 0.220 0.000 2.264 46 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 46 L C 0.471 177.421 176.870 0.134 0.000 1.039 46 L CA -0.476 54.469 54.840 0.175 0.000 0.829 46 L CB 0.627 42.763 42.059 0.129 0.000 1.211 46 L HN 0.812 nan 8.230 nan 0.000 0.427 47 I N 0.347 121.002 120.570 0.143 0.000 3.860 47 I HA 0.222 4.392 4.170 -0.000 0.000 0.319 47 I C 0.797 176.971 176.117 0.095 0.000 1.279 47 I CA 0.045 61.399 61.300 0.091 0.000 1.220 47 I CB 0.350 38.399 38.000 0.083 0.000 1.027 47 I HN 0.548 nan 8.210 nan 0.000 0.428 48 S N 0.957 116.754 115.700 0.162 0.000 2.680 48 S HA 0.108 4.578 4.470 -0.000 0.000 0.276 48 S C -0.574 174.210 174.600 0.306 0.000 1.189 48 S CA 0.005 58.336 58.200 0.217 0.000 0.909 48 S CB 0.494 63.834 63.200 0.234 0.000 1.227 48 S HN 0.361 nan 8.310 nan 0.000 0.501 49 D N -0.291 120.309 120.400 0.333 0.000 2.340 49 D HA 0.237 4.876 4.640 -0.000 0.000 0.217 49 D C 0.960 177.338 176.300 0.130 0.000 1.081 49 D CA -0.201 53.981 54.000 0.304 0.000 0.842 49 D CB -0.074 40.807 40.800 0.136 0.000 0.934 49 D HN 0.557 nan 8.370 nan 0.000 0.511 50 R N -1.359 119.194 120.500 0.089 0.000 2.556 50 R HA 0.205 4.545 4.340 -0.000 0.000 0.276 50 R C -0.405 175.769 176.300 -0.211 0.000 0.931 50 R CA -0.303 55.721 56.100 -0.126 0.000 1.061 50 R CB 0.521 30.630 30.300 -0.318 0.000 1.432 50 R HN -0.004 nan 8.270 nan 0.000 0.547 51 W N 0.891 122.240 121.300 0.081 0.000 2.666 51 W HA 0.565 5.225 4.660 -0.000 0.000 0.334 51 W C -0.251 176.322 176.519 0.090 0.000 1.051 51 W CA -0.706 56.686 57.345 0.078 0.000 1.224 51 W CB 1.583 31.074 29.460 0.051 0.000 1.405 51 W HN -0.337 nan 8.180 nan 0.000 0.513 52 V N 3.480 123.616 119.914 0.370 0.000 3.019 52 V HA 0.583 4.703 4.120 -0.000 0.000 0.317 52 V C -1.160 175.093 176.094 0.266 0.000 1.094 52 V CA -1.182 61.276 62.300 0.262 0.000 1.000 52 V CB 2.036 33.981 31.823 0.203 0.000 1.060 52 V HN 0.336 nan 8.190 nan 0.000 0.443 53 L N 2.006 123.358 121.223 0.215 0.000 2.410 53 L HA 0.873 5.213 4.340 -0.000 0.000 0.270 53 L C -0.460 176.518 176.870 0.181 0.000 0.983 53 L CA 0.597 55.558 54.840 0.202 0.000 0.822 53 L CB 2.015 44.177 42.059 0.173 0.000 1.285 53 L HN 0.837 nan 8.230 nan 0.000 0.409 54 T N 2.757 117.414 114.554 0.172 0.000 2.681 54 T HA 0.840 5.190 4.350 -0.000 0.000 0.296 54 T C -1.253 173.496 174.700 0.081 0.000 1.157 54 T CA -0.017 62.155 62.100 0.121 0.000 1.025 54 T CB 1.247 70.175 68.868 0.101 0.000 1.441 54 T HN 0.944 nan 8.240 nan 0.000 0.504 55 A N 0.692 123.516 122.820 0.007 0.000 2.363 55 A HA 0.689 5.009 4.320 -0.000 0.000 0.270 55 A C 1.442 178.948 177.584 -0.130 0.000 1.121 55 A CA 0.279 52.283 52.037 -0.055 0.000 0.800 55 A CB 0.149 19.066 19.000 -0.138 0.000 1.052 55 A HN 1.186 nan 8.150 nan 0.000 0.493 56 A N 1.431 124.128 122.820 -0.204 0.000 1.969 56 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 56 A C 1.802 179.247 177.584 -0.232 0.000 1.169 56 A CA 1.592 53.449 52.037 -0.299 0.000 0.635 56 A CB -0.936 17.682 19.000 -0.637 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.445 57 H N -1.709 117.211 119.070 -0.250 0.000 2.518 57 H HA -0.104 4.452 4.556 -0.000 0.000 0.289 57 H C 1.707 177.048 175.328 0.022 0.000 1.051 57 H CA 1.493 57.541 56.048 0.001 0.000 1.280 57 H CB -0.642 29.177 29.762 0.096 0.000 1.380 57 H HN 0.404 nan 8.280 nan 0.000 0.566 58 c N 1.178 119.587 118.600 -0.319 0.000 2.468 58 c HA 0.245 4.815 4.570 -0.000 0.000 0.277 58 c C 1.523 175.566 174.090 -0.077 0.000 1.400 58 c CA -0.193 55.984 56.329 -0.253 0.000 1.770 58 c CB -0.689 41.684 42.510 -0.228 0.000 1.905 58 c HN 0.361 nan 8.230 nan 0.000 0.519 59 L N -0.694 120.504 121.223 -0.041 0.000 2.331 59 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 59 L C 0.390 177.264 176.870 0.007 0.000 1.015 59 L CA -0.086 54.751 54.840 -0.006 0.000 0.807 59 L CB 1.167 43.233 42.059 0.011 0.000 1.293 59 L HN -0.111 nan 8.230 nan 0.000 0.451 60 T N -0.795 113.746 114.554 -0.021 0.000 2.934 60 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 60 T C 0.604 175.289 174.700 -0.025 0.000 1.005 60 T CA -0.438 61.647 62.100 -0.025 0.000 1.041 60 T CB 1.149 70.002 68.868 -0.025 0.000 1.042 60 T HN 0.535 nan 8.240 nan 0.000 0.505 61 E N 1.420 121.599 120.200 -0.035 0.000 2.483 61 E HA -0.123 4.226 4.350 -0.000 0.000 0.205 61 E C 1.336 177.923 176.600 -0.022 0.000 1.075 61 E CA 0.739 57.118 56.400 -0.034 0.000 0.889 61 E CB 0.018 29.685 29.700 -0.056 0.000 0.816 61 E HN 0.297 nan 8.360 nan 0.000 0.567 62 N N -0.568 118.120 118.700 -0.019 0.000 2.382 62 N HA -0.011 4.729 4.740 -0.000 0.000 0.200 62 N C 0.566 176.070 175.510 -0.010 0.000 1.122 62 N CA 0.214 53.256 53.050 -0.013 0.000 0.870 62 N CB 0.596 39.073 38.487 -0.016 0.000 1.176 62 N HN 0.145 nan 8.380 nan 0.000 0.474 63 D N 0.573 120.963 120.400 -0.016 0.000 2.183 63 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 63 D C 0.394 176.682 176.300 -0.020 0.000 0.969 63 D CA 0.604 54.590 54.000 -0.023 0.000 0.842 63 D CB 0.553 41.334 40.800 -0.032 0.000 0.957 63 D HN 0.093 nan 8.370 nan 0.000 0.484 64 L N 0.522 121.741 121.223 -0.006 0.000 2.399 64 L HA 0.393 4.733 4.340 -0.000 0.000 0.265 64 L C -0.111 176.789 176.870 0.050 0.000 1.089 64 L CA -0.584 54.266 54.840 0.017 0.000 0.802 64 L CB 1.054 43.123 42.059 0.017 0.000 1.180 64 L HN -0.108 nan 8.230 nan 0.000 0.454 65 L N 1.377 122.659 121.223 0.097 0.000 2.393 65 L HA 0.796 5.136 4.340 -0.000 0.000 0.260 65 L C -0.985 175.952 176.870 0.111 0.000 1.002 65 L CA -0.699 54.209 54.840 0.112 0.000 0.818 65 L CB 2.332 44.499 42.059 0.179 0.000 1.369 65 L HN 0.356 nan 8.230 nan 0.000 0.412 66 V N 1.266 121.221 119.914 0.067 0.000 2.628 66 V HA 0.758 4.878 4.120 -0.000 0.000 0.306 66 V C -0.938 175.161 176.094 0.009 0.000 1.045 66 V CA -0.640 61.698 62.300 0.063 0.000 0.905 66 V CB 1.925 33.791 31.823 0.071 0.000 0.997 66 V HN 0.784 nan 8.190 nan 0.000 0.436 67 R N 4.900 125.392 120.500 -0.013 0.000 2.388 67 R HA 0.621 4.960 4.340 -0.000 0.000 0.314 67 R C -1.330 174.955 176.300 -0.025 0.000 0.959 67 R CA -0.492 55.549 56.100 -0.098 0.000 0.851 67 R CB 1.842 31.992 30.300 -0.250 0.000 1.168 67 R HN 0.767 nan 8.270 nan 0.000 0.472 68 I N 0.908 121.475 120.570 -0.004 0.000 2.385 68 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 68 I C 1.159 177.301 176.117 0.043 0.000 0.988 68 I CA 0.359 61.691 61.300 0.054 0.000 1.265 68 I CB 1.793 39.843 38.000 0.082 0.000 1.388 68 I HN 0.929 nan 8.210 nan 0.000 0.480 69 G N 3.896 112.742 108.800 0.078 0.000 2.179 69 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 69 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 69 G C 0.199 175.128 174.900 0.048 0.000 0.990 69 G CA -0.584 44.559 45.100 0.072 0.000 0.646 69 G HN 0.509 nan 8.290 nan 0.000 0.517 70 K N -0.635 119.821 120.400 0.094 0.000 2.154 70 K HA 0.508 4.828 4.320 -0.000 0.000 0.264 70 K C 0.884 177.691 176.600 0.344 0.000 1.008 70 K CA -0.492 55.868 56.287 0.122 0.000 0.937 70 K CB 1.183 33.690 32.500 0.012 0.000 1.002 70 K HN 0.212 nan 8.250 nan 0.000 0.469 71 H N 0.367 119.515 119.070 0.130 0.000 2.332 71 H HA 0.085 4.641 4.556 -0.000 0.000 0.316 71 H C 0.200 175.731 175.328 0.338 0.000 1.069 71 H CA 0.538 56.684 56.048 0.163 0.000 1.484 71 H CB 0.059 29.845 29.762 0.041 0.000 1.496 71 H HN 0.502 nan 8.280 nan 0.000 0.623 72 S N 1.171 116.966 115.700 0.159 0.000 2.549 72 S HA 0.026 4.496 4.470 -0.000 0.000 0.286 72 S C 1.528 176.063 174.600 -0.109 0.000 1.314 72 S CA -0.326 57.894 58.200 0.033 0.000 1.062 72 S CB 0.389 63.583 63.200 -0.010 0.000 0.865 72 S HN 0.484 nan 8.310 nan 0.000 0.498 73 R N 2.744 123.179 120.500 -0.107 0.000 2.148 73 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 73 R C 1.164 177.288 176.300 -0.292 0.000 1.088 73 R CA 1.682 57.540 56.100 -0.404 0.000 0.985 73 R CB -0.450 29.825 30.300 -0.043 0.000 0.880 73 R HN 0.717 nan 8.270 nan 0.000 0.451 74 T N -0.319 114.145 114.554 -0.149 0.000 3.252 74 T HA 0.139 4.489 4.350 -0.000 0.000 0.233 74 T C 0.621 175.266 174.700 -0.092 0.000 0.975 74 T CA -0.327 61.715 62.100 -0.097 0.000 1.318 74 T CB 0.109 68.954 68.868 -0.038 0.000 1.014 74 T HN 0.126 nan 8.240 nan 0.000 0.418 75 R N 0.801 121.269 120.500 -0.053 0.000 2.644 75 R HA 0.003 4.343 4.340 -0.000 0.000 0.265 75 R C 0.145 176.427 176.300 -0.029 0.000 0.985 75 R CA 0.167 56.256 56.100 -0.019 0.000 1.097 75 R CB 0.068 30.367 30.300 -0.003 0.000 0.931 75 R HN 0.352 nan 8.270 nan 0.000 0.419 76 Y N 1.556 121.785 120.300 -0.119 0.000 2.780 76 Y HA 0.137 4.687 4.550 -0.000 0.000 0.449 76 Y C 1.349 177.185 175.900 -0.105 0.000 1.395 76 Y CA 0.027 58.046 58.100 -0.135 0.000 1.864 76 Y CB 0.256 38.646 38.460 -0.117 0.000 1.728 76 Y HN 0.602 nan 8.280 nan 0.000 0.686 77 R N -0.784 119.905 120.500 0.316 0.000 2.851 77 R HA 0.271 4.611 4.340 -0.000 0.000 0.177 77 R C 0.308 176.693 176.300 0.141 0.000 0.888 77 R CA 0.847 57.202 56.100 0.425 0.000 1.326 77 R CB -0.238 30.228 30.300 0.276 0.000 1.668 77 R HN 0.716 nan 8.270 nan 0.000 0.575 78 N N 0.031 118.757 118.700 0.043 0.000 2.203 78 N HA 0.200 4.940 4.740 -0.000 0.000 0.207 78 N C 1.059 176.552 175.510 -0.029 0.000 1.130 78 N CA 0.548 53.606 53.050 0.014 0.000 0.861 78 N CB 0.907 39.403 38.487 0.016 0.000 1.005 78 N HN 0.348 nan 8.380 nan 0.000 0.507 79 I N -1.555 118.958 120.570 -0.095 0.000 3.812 79 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 79 I C 0.452 176.515 176.117 -0.091 0.000 1.206 79 I CA -0.178 61.034 61.300 -0.146 0.000 1.370 79 I CB 0.223 37.957 38.000 -0.444 0.000 1.328 79 I HN -0.102 nan 8.210 nan 0.000 0.453 80 E N 2.855 122.971 120.200 -0.140 0.000 2.343 80 E HA 0.301 4.650 4.350 -0.000 0.000 0.269 80 E C -0.954 175.557 176.600 -0.148 0.000 1.047 80 E CA -0.630 55.683 56.400 -0.145 0.000 0.874 80 E CB 0.992 30.544 29.700 -0.246 0.000 1.033 80 E HN 0.109 nan 8.360 nan 0.000 0.409 81 K N 3.563 123.904 120.400 -0.099 0.000 2.339 81 K HA 0.313 4.633 4.320 -0.000 0.000 0.264 81 K C -0.855 175.685 176.600 -0.100 0.000 0.986 81 K CA -0.557 55.686 56.287 -0.074 0.000 0.866 81 K CB 1.104 33.601 32.500 -0.005 0.000 1.103 81 K HN 0.500 nan 8.250 nan 0.000 0.441 82 I N 2.090 122.586 120.570 -0.123 0.000 2.322 82 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 82 I C 0.310 176.402 176.117 -0.042 0.000 1.060 82 I CA -0.063 61.171 61.300 -0.110 0.000 1.309 82 I CB 0.490 38.426 38.000 -0.106 0.000 1.415 82 I HN 0.400 nan 8.210 nan 0.000 0.492 83 S N 6.789 122.477 115.700 -0.020 0.000 2.607 83 S HA 0.771 5.241 4.470 -0.000 0.000 0.303 83 S C -0.302 174.302 174.600 0.007 0.000 1.086 83 S CA -0.696 57.503 58.200 -0.002 0.000 0.995 83 S CB 1.742 64.947 63.200 0.009 0.000 1.084 83 S HN 0.513 nan 8.310 nan 0.000 0.507 84 M N 2.918 122.518 119.600 -0.001 0.000 2.508 84 M HA 0.463 4.943 4.480 -0.000 0.000 0.327 84 M C -0.928 175.363 176.300 -0.016 0.000 1.160 84 M CA -0.596 54.703 55.300 -0.001 0.000 0.980 84 M CB 1.415 34.013 32.600 -0.003 0.000 1.693 84 M HN 0.410 nan 8.290 nan 0.000 0.452 85 L N 1.574 122.790 121.223 -0.012 0.000 2.439 85 L HA 0.088 4.428 4.340 -0.000 0.000 0.269 85 L C 1.096 177.934 176.870 -0.054 0.000 1.179 85 L CA 0.174 54.997 54.840 -0.028 0.000 0.828 85 L CB 0.651 42.704 42.059 -0.010 0.000 1.106 85 L HN 0.819 nan 8.230 nan 0.000 0.467 86 E N 1.870 122.019 120.200 -0.084 0.000 2.256 86 E HA 0.171 4.521 4.350 -0.000 0.000 0.198 86 E C -0.279 176.248 176.600 -0.121 0.000 0.908 86 E CA 0.382 56.720 56.400 -0.104 0.000 0.915 86 E CB 0.652 30.269 29.700 -0.138 0.000 0.890 86 E HN 0.504 nan 8.360 nan 0.000 0.484 87 K N -0.104 120.211 120.400 -0.141 0.000 2.568 87 K HA 0.425 4.745 4.320 -0.000 0.000 0.273 87 K C -1.547 174.923 176.600 -0.216 0.000 0.951 87 K CA -0.554 55.595 56.287 -0.230 0.000 0.854 87 K CB 1.902 34.200 32.500 -0.336 0.000 1.424 87 K HN -0.003 nan 8.250 nan 0.000 0.427 88 I N 2.670 123.042 120.570 -0.331 0.000 2.404 88 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 88 I C -1.078 174.803 176.117 -0.393 0.000 0.992 88 I CA -0.696 60.493 61.300 -0.185 0.000 1.149 88 I CB 1.170 39.122 38.000 -0.080 0.000 1.315 88 I HN 0.569 nan 8.210 nan 0.000 0.446 89 Y N 6.288 126.715 120.300 0.212 0.000 2.575 89 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 89 Y C 0.130 176.285 175.900 0.425 0.000 0.979 89 Y CA -0.463 57.819 58.100 0.304 0.000 1.286 89 Y CB 1.056 39.668 38.460 0.254 0.000 1.093 89 Y HN 0.324 nan 8.280 nan 0.000 0.501 90 I N 3.474 124.284 120.570 0.401 0.000 2.321 90 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 90 I C 0.483 176.743 176.117 0.238 0.000 0.998 90 I CA -0.883 60.595 61.300 0.296 0.000 1.227 90 I CB 0.665 38.796 38.000 0.218 0.000 1.368 90 I HN 0.555 nan 8.210 nan 0.000 0.466 91 H N 9.092 128.101 119.070 -0.102 0.000 3.173 91 H HA -0.034 4.522 4.556 -0.000 0.000 0.311 91 H C -1.731 173.530 175.328 -0.111 0.000 0.972 91 H CA -0.468 55.244 56.048 -0.560 0.000 1.384 91 H CB 1.201 30.544 29.762 -0.698 0.000 1.349 91 H HN 0.390 nan 8.280 nan 0.000 0.582 92 P HA -0.038 nan 4.420 nan 0.000 0.218 92 P C 0.694 178.107 177.300 0.189 0.000 1.152 92 P CA 1.223 64.336 63.100 0.020 0.000 0.826 92 P CB 0.277 31.939 31.700 -0.063 0.000 0.790 93 R N -0.923 119.819 120.500 0.403 0.000 2.721 93 R HA 0.110 4.450 4.340 -0.000 0.000 0.296 93 R C 0.044 176.415 176.300 0.118 0.000 1.174 93 R CA -0.643 55.572 56.100 0.190 0.000 1.129 93 R CB -0.650 29.723 30.300 0.122 0.000 1.316 93 R HN 0.162 nan 8.270 nan 0.000 0.571 94 Y N 1.537 121.891 120.300 0.090 0.000 2.605 94 Y HA 0.017 4.567 4.550 -0.000 0.000 0.336 94 Y C -0.182 175.703 175.900 -0.024 0.000 1.111 94 Y CA -1.036 57.075 58.100 0.018 0.000 1.422 94 Y CB 0.024 38.568 38.460 0.141 0.000 1.193 94 Y HN -0.101 nan 8.280 nan 0.000 0.526 95 N N 8.501 127.153 118.700 -0.080 0.000 3.034 95 N HA 0.026 4.766 4.740 -0.000 0.000 0.265 95 N C -0.215 175.101 175.510 -0.323 0.000 1.166 95 N CA -0.512 52.341 53.050 -0.328 0.000 1.081 95 N CB -0.348 38.012 38.487 -0.211 0.000 1.378 95 N HN 0.802 nan 8.380 nan 0.000 0.520 96 W N 3.030 123.975 121.300 -0.590 0.000 2.564 96 W HA 0.216 4.876 4.660 -0.000 0.000 0.447 96 W C 0.707 177.066 176.519 -0.266 0.000 0.701 96 W CA -0.675 56.395 57.345 -0.459 0.000 2.223 96 W CB -0.349 28.605 29.460 -0.844 0.000 0.990 96 W HN 0.371 nan 8.180 nan 0.000 0.698 97 E N 2.999 123.038 120.200 -0.269 0.000 2.786 97 E HA -0.375 3.975 4.350 -0.000 0.000 0.237 97 E C 0.877 177.322 176.600 -0.258 0.000 0.950 97 E CA 3.324 59.585 56.400 -0.232 0.000 1.380 97 E CB -0.608 28.956 29.700 -0.227 0.000 1.351 97 E HN 0.567 nan 8.360 nan 0.000 0.484 98 N N -0.863 117.668 118.700 -0.282 0.000 2.305 98 N HA 0.128 4.868 4.740 -0.000 0.000 0.248 98 N C -0.023 175.258 175.510 -0.381 0.000 1.290 98 N CA 0.113 52.900 53.050 -0.440 0.000 0.873 98 N CB -0.194 38.054 38.487 -0.398 0.000 1.261 98 N HN 0.355 nan 8.380 nan 0.000 0.504 99 L N -0.421 120.702 121.223 -0.167 0.000 3.597 99 L HA -0.227 4.113 4.340 -0.000 0.000 0.440 99 L C -0.684 176.255 176.870 0.116 0.000 1.277 99 L CA 0.485 55.370 54.840 0.075 0.000 0.852 99 L CB -1.483 40.575 42.059 -0.001 0.000 1.708 99 L HN 0.270 nan 8.230 nan 0.000 0.885 100 D N 1.729 122.160 120.400 0.051 0.000 2.389 100 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 100 D C 0.810 177.130 176.300 0.034 0.000 1.128 100 D CA 0.150 54.166 54.000 0.027 0.000 0.884 100 D CB 0.476 41.250 40.800 -0.044 0.000 1.194 100 D HN 0.253 nan 8.370 nan 0.000 0.441 101 R N 1.466 121.943 120.500 -0.037 0.000 3.332 101 R HA -0.206 4.134 4.340 -0.000 0.000 0.263 101 R C -0.639 175.603 176.300 -0.096 0.000 1.053 101 R CA 0.289 56.286 56.100 -0.173 0.000 0.705 101 R CB -2.042 27.930 30.300 -0.547 0.000 1.166 101 R HN 0.388 nan 8.270 nan 0.000 0.427 102 D N 1.481 121.881 120.400 -0.000 0.000 2.597 102 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 102 D C -0.141 176.121 176.300 -0.064 0.000 1.120 102 D CA 0.230 54.192 54.000 -0.064 0.000 1.083 102 D CB -0.067 40.808 40.800 0.125 0.000 1.116 102 D HN 0.455 nan 8.370 nan 0.000 0.487 103 I N 0.893 121.402 120.570 -0.103 0.000 2.689 103 I HA 0.680 4.850 4.170 -0.000 0.000 0.299 103 I C -1.286 174.892 176.117 0.101 0.000 1.059 103 I CA -0.646 60.678 61.300 0.041 0.000 1.055 103 I CB 1.745 39.804 38.000 0.100 0.000 1.243 103 I HN 0.232 nan 8.210 nan 0.000 0.425 104 A N 7.252 130.216 122.820 0.239 0.000 2.547 104 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 104 A C -2.024 175.784 177.584 0.373 0.000 1.056 104 A CA -0.489 51.739 52.037 0.319 0.000 0.688 104 A CB 1.443 20.547 19.000 0.173 0.000 1.282 104 A HN 0.641 nan 8.150 nan 0.000 0.400 105 L N 2.110 123.605 121.223 0.454 0.000 2.341 105 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 105 L C -0.793 176.376 176.870 0.499 0.000 1.005 105 L CA -0.488 54.601 54.840 0.416 0.000 0.818 105 L CB 1.819 44.040 42.059 0.269 0.000 1.259 105 L HN 0.859 nan 8.230 nan 0.000 0.418 106 M N 4.641 124.528 119.600 0.478 0.000 2.326 106 M HA 0.412 4.892 4.480 -0.000 0.000 0.306 106 M C -0.763 175.695 176.300 0.263 0.000 1.054 106 M CA -0.505 54.990 55.300 0.325 0.000 0.922 106 M CB 2.389 35.092 32.600 0.172 0.000 1.632 106 M HN 0.308 nan 8.290 nan 0.000 0.436 107 K N 4.509 124.920 120.400 0.017 0.000 2.234 107 K HA 0.574 4.894 4.320 -0.000 0.000 0.277 107 K C -1.327 175.108 176.600 -0.274 0.000 1.038 107 K CA -0.501 55.482 56.287 -0.506 0.000 0.888 107 K CB 0.723 32.630 32.500 -0.988 0.000 1.091 107 K HN 0.740 nan 8.250 nan 0.000 0.467 108 L N 4.074 125.154 121.223 -0.237 0.000 2.397 108 L HA 0.225 4.565 4.340 -0.000 0.000 0.271 108 L C 1.582 178.361 176.870 -0.151 0.000 1.148 108 L CA -0.525 54.238 54.840 -0.128 0.000 0.825 108 L CB 0.509 42.531 42.059 -0.062 0.000 1.117 108 L HN 0.661 nan 8.230 nan 0.000 0.456 109 K N 1.562 121.902 120.400 -0.099 0.000 1.987 109 K HA -0.119 4.201 4.320 -0.000 0.000 0.216 109 K C -0.009 176.542 176.600 -0.082 0.000 1.051 109 K CA 1.744 57.979 56.287 -0.086 0.000 0.942 109 K CB 0.065 32.532 32.500 -0.055 0.000 0.722 109 K HN 0.594 nan 8.250 nan 0.000 0.444 110 K N 1.103 121.466 120.400 -0.063 0.000 2.316 110 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 110 K C -2.653 173.915 176.600 -0.052 0.000 0.934 110 K CA -2.221 54.032 56.287 -0.056 0.000 0.802 110 K CB 1.561 34.037 32.500 -0.040 0.000 1.171 110 K HN -0.101 nan 8.250 nan 0.000 0.426 111 P HA -0.019 nan 4.420 nan 0.000 0.271 111 P C -0.318 176.960 177.300 -0.036 0.000 1.233 111 P CA -0.592 62.479 63.100 -0.048 0.000 0.789 111 P CB 0.394 32.054 31.700 -0.066 0.000 0.951 112 V N -2.275 117.636 119.914 -0.005 0.000 2.716 112 V HA 0.771 4.891 4.120 -0.000 0.000 0.304 112 V C 0.009 176.034 176.094 -0.115 0.000 1.053 112 V CA -1.258 61.055 62.300 0.022 0.000 0.984 112 V CB 0.893 32.810 31.823 0.156 0.000 1.021 112 V HN 0.642 nan 8.190 nan 0.000 0.467 113 A N 3.820 126.605 122.820 -0.058 0.000 2.253 113 A HA 0.748 5.068 4.320 -0.000 0.000 0.316 113 A C -0.442 177.194 177.584 0.087 0.000 1.327 113 A CA -0.431 51.538 52.037 -0.113 0.000 0.917 113 A CB -0.283 18.693 19.000 -0.040 0.000 1.162 113 A HN 0.634 nan 8.150 nan 0.000 0.535 114 F N 2.045 122.015 119.950 0.034 0.000 2.529 114 F HA 0.379 4.906 4.527 -0.000 0.000 0.365 114 F C 1.297 177.128 175.800 0.051 0.000 1.102 114 F CA -0.291 57.742 58.000 0.056 0.000 1.271 114 F CB 0.414 39.463 39.000 0.082 0.000 1.120 114 F HN 0.637 nan 8.300 nan 0.000 0.579 115 S N 0.402 116.247 115.700 0.241 0.000 2.874 115 S HA 0.417 4.887 4.470 -0.000 0.000 0.318 115 S C 0.313 174.880 174.600 -0.055 0.000 1.109 115 S CA -0.743 57.516 58.200 0.099 0.000 0.878 115 S CB 1.233 64.528 63.200 0.158 0.000 1.307 115 S HN 0.385 nan 8.310 nan 0.000 0.592 116 D N -0.045 120.150 120.400 -0.341 0.000 2.219 116 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 116 D C 1.045 176.958 176.300 -0.645 0.000 0.970 116 D CA 1.303 54.928 54.000 -0.625 0.000 0.851 116 D CB -0.340 39.879 40.800 -0.969 0.000 0.943 116 D HN 0.564 nan 8.370 nan 0.000 0.488 117 Y N -0.219 120.050 120.300 -0.051 0.000 2.523 117 Y HA 0.278 4.828 4.550 -0.000 0.000 0.279 117 Y C 0.806 176.665 175.900 -0.069 0.000 1.139 117 Y CA 0.021 58.075 58.100 -0.076 0.000 1.296 117 Y CB 0.313 38.745 38.460 -0.047 0.000 1.045 117 Y HN -0.123 nan 8.280 nan 0.000 0.538 118 I N 0.405 121.022 120.570 0.079 0.000 2.476 118 I HA 0.268 4.438 4.170 -0.000 0.000 0.281 118 I C -1.208 174.904 176.117 -0.009 0.000 1.040 118 I CA -0.421 60.917 61.300 0.063 0.000 1.094 118 I CB 1.278 39.380 38.000 0.170 0.000 1.219 118 I HN 0.024 nan 8.210 nan 0.000 0.450 119 H N 7.105 126.023 119.070 -0.254 0.000 2.974 119 H HA 0.505 5.061 4.556 -0.000 0.000 0.366 119 H C -2.867 172.332 175.328 -0.214 0.000 1.155 119 H CA -1.287 54.505 56.048 -0.427 0.000 1.186 119 H CB 3.175 32.789 29.762 -0.246 0.000 1.799 119 H HN 0.197 nan 8.280 nan 0.000 0.541 120 P HA 0.103 nan 4.420 nan 0.000 0.277 120 P C -0.606 176.750 177.300 0.094 0.000 1.240 120 P CA -0.325 62.680 63.100 -0.158 0.000 0.798 120 P CB 1.391 32.924 31.700 -0.278 0.000 0.979 121 V N 2.615 122.559 119.914 0.050 0.000 3.369 121 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 121 V C -0.761 175.193 176.094 -0.232 0.000 1.069 121 V CA -0.393 61.732 62.300 -0.292 0.000 1.042 121 V CB 1.241 32.628 31.823 -0.727 0.000 1.192 121 V HN 0.629 nan 8.190 nan 0.000 0.447 122 C N 3.074 122.174 119.300 -0.334 0.000 2.379 122 C HA 0.565 5.025 4.460 -0.000 0.000 0.323 122 C C -0.005 174.941 174.990 -0.073 0.000 1.262 122 C CA -1.083 57.778 59.018 -0.263 0.000 1.581 122 C CB 0.142 27.539 27.740 -0.571 0.000 2.221 122 C HN 0.791 nan 8.230 nan 0.000 0.497 123 L N 4.684 125.942 121.223 0.059 0.000 2.456 123 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 123 L C -1.852 175.211 176.870 0.322 0.000 1.189 123 L CA -0.923 54.021 54.840 0.173 0.000 0.846 123 L CB 0.342 42.484 42.059 0.138 0.000 1.111 123 L HN 0.407 nan 8.230 nan 0.000 0.475 124 P HA 0.174 nan 4.420 nan 0.000 0.277 124 P C -1.476 175.989 177.300 0.275 0.000 1.240 124 P CA -0.595 62.688 63.100 0.305 0.000 0.798 124 P CB 0.715 32.486 31.700 0.117 0.000 0.979 125 D N 0.019 120.475 120.400 0.094 0.000 2.529 125 D HA 0.287 4.927 4.640 -0.000 0.000 0.273 125 D C 1.214 177.487 176.300 -0.045 0.000 1.197 125 D CA -0.712 53.386 54.000 0.162 0.000 1.070 125 D CB 0.500 41.353 40.800 0.089 0.000 1.134 125 D HN 0.099 nan 8.370 nan 0.000 0.590 126 R N -0.339 120.235 120.500 0.124 0.000 2.081 126 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 126 R C 1.617 177.810 176.300 -0.179 0.000 1.131 126 R CA 1.758 57.861 56.100 0.004 0.000 0.960 126 R CB -0.204 30.214 30.300 0.196 0.000 0.856 126 R HN 0.616 nan 8.270 nan 0.000 0.436 127 E N -0.735 119.391 120.200 -0.123 0.000 2.076 127 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 127 E C 0.003 176.473 176.600 -0.217 0.000 0.979 127 E CA 1.017 57.334 56.400 -0.138 0.000 0.807 127 E CB 0.077 29.723 29.700 -0.091 0.000 0.761 127 E HN 0.175 nan 8.360 nan 0.000 0.454 128 T N 2.037 116.413 114.554 -0.296 0.000 2.792 128 T HA 0.011 4.361 4.350 -0.000 0.000 0.286 128 T C 0.804 175.283 174.700 -0.368 0.000 0.970 128 T CA 0.553 62.404 62.100 -0.416 0.000 1.187 128 T CB 0.281 68.692 68.868 -0.761 0.000 0.915 128 T HN 0.227 nan 8.240 nan 0.000 0.529 129 L N 1.882 123.094 121.223 -0.017 0.000 3.033 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.444 129 L C 0.323 177.276 176.870 0.139 0.000 0.734 129 L CA 0.474 55.346 54.840 0.052 0.000 2.664 129 L CB -0.886 41.079 42.059 -0.157 0.000 1.041 129 L HN 0.561 nan 8.230 nan 0.000 0.631 130 L N 2.518 123.729 121.223 -0.020 0.000 2.353 130 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 130 L C 0.023 176.775 176.870 -0.197 0.000 1.085 130 L CA 0.228 54.984 54.840 -0.138 0.000 0.938 130 L CB 0.552 42.499 42.059 -0.187 0.000 1.312 130 L HN 0.151 nan 8.230 nan 0.000 0.429 131 Q N 2.185 121.804 119.800 -0.302 0.000 2.379 131 Q HA 0.475 4.814 4.340 -0.000 0.000 0.278 131 Q C -0.547 175.162 176.000 -0.485 0.000 1.068 131 Q CA -0.896 54.616 55.803 -0.486 0.000 0.816 131 Q CB 2.612 30.859 28.738 -0.818 0.000 1.387 131 Q HN 0.534 nan 8.270 nan 0.000 0.413 132 A N 0.518 123.129 122.820 -0.348 0.000 2.566 132 A HA 0.398 4.718 4.320 -0.000 0.000 0.245 132 A C 1.153 178.566 177.584 -0.285 0.000 1.056 132 A CA 1.539 53.420 52.037 -0.260 0.000 0.757 132 A CB -0.669 18.215 19.000 -0.194 0.000 0.979 132 A HN 1.072 nan 8.150 nan 0.000 0.508 133 G N 1.486 110.180 108.800 -0.176 0.000 2.561 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.203 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.203 133 G C 0.180 175.122 174.900 0.070 0.000 1.101 133 G CA -0.021 45.035 45.100 -0.074 0.000 0.711 133 G HN 0.735 nan 8.290 nan 0.000 0.511 134 Y N 2.100 122.347 120.300 -0.088 0.000 2.652 134 Y HA 0.504 5.053 4.550 -0.000 0.000 0.344 134 Y C 1.214 177.067 175.900 -0.079 0.000 1.254 134 Y CA -0.283 57.764 58.100 -0.089 0.000 1.480 134 Y CB 0.327 38.721 38.460 -0.111 0.000 1.345 134 Y HN 0.176 nan 8.280 nan 0.000 0.617 135 K N 1.073 121.520 120.400 0.077 0.000 2.270 135 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 135 K C 0.154 176.706 176.600 -0.080 0.000 0.936 135 K CA -0.623 55.668 56.287 0.006 0.000 0.809 135 K CB 2.113 34.610 32.500 -0.005 0.000 1.131 135 K HN 0.860 nan 8.250 nan 0.000 0.427 136 G N 1.150 109.828 108.800 -0.204 0.000 2.820 136 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 136 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 136 G C -1.255 173.264 174.900 -0.637 0.000 1.323 136 G CA -0.629 44.014 45.100 -0.762 0.000 1.055 136 G HN 0.533 nan 8.290 nan 0.000 0.520 137 R N -0.449 119.660 120.500 -0.652 0.000 2.502 137 R HA 0.572 4.912 4.340 -0.000 0.000 0.300 137 R C -1.400 174.740 176.300 -0.266 0.000 0.984 137 R CA -0.438 55.492 56.100 -0.283 0.000 0.882 137 R CB 1.853 32.119 30.300 -0.057 0.000 1.180 137 R HN 0.348 nan 8.270 nan 0.000 0.444 138 V N 3.351 123.199 119.914 -0.110 0.000 2.617 138 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 138 V C -0.305 175.799 176.094 0.018 0.000 1.048 138 V CA -0.458 61.868 62.300 0.043 0.000 0.964 138 V CB 1.937 33.885 31.823 0.209 0.000 1.004 138 V HN 0.961 nan 8.190 nan 0.000 0.466 139 T N 1.663 116.229 114.554 0.021 0.000 2.952 139 T HA 0.822 5.172 4.350 -0.000 0.000 0.305 139 T C -0.069 174.570 174.700 -0.102 0.000 1.064 139 T CA -0.413 61.642 62.100 -0.076 0.000 1.008 139 T CB 1.861 70.662 68.868 -0.111 0.000 1.078 139 T HN 1.219 nan 8.240 nan 0.000 0.459 140 G N 0.212 108.880 108.800 -0.221 0.000 2.495 140 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 140 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 140 G C -1.481 173.231 174.900 -0.313 0.000 1.397 140 G CA -0.720 44.261 45.100 -0.198 0.000 0.790 140 G HN 0.625 nan 8.290 nan 0.000 0.486 141 W N 0.570 121.895 121.300 0.042 0.000 2.684 141 W HA 0.392 5.052 4.660 -0.000 0.000 0.381 141 W C 0.792 177.334 176.519 0.038 0.000 0.975 141 W CA -0.110 57.251 57.345 0.027 0.000 1.789 141 W CB 1.153 30.629 29.460 0.027 0.000 1.161 141 W HN 0.790 nan 8.180 nan 0.000 0.564 142 G N 0.988 109.916 108.800 0.213 0.000 2.531 142 G HA2 0.179 4.139 3.960 -0.000 0.000 0.313 142 G HA3 0.179 4.139 3.960 -0.000 0.000 0.313 142 G C 0.075 175.043 174.900 0.115 0.000 1.238 142 G CA -0.600 44.596 45.100 0.160 0.000 0.994 142 G HN -0.168 nan 8.290 nan 0.000 0.493 143 N N -0.454 118.304 118.700 0.096 0.000 1.935 143 N HA -0.110 4.630 4.740 -0.000 0.000 0.304 143 N C 1.103 176.653 175.510 0.067 0.000 1.286 143 N CA 0.229 53.324 53.050 0.075 0.000 0.798 143 N CB 0.675 39.202 38.487 0.067 0.000 1.028 143 N HN 0.370 nan 8.380 nan 0.000 0.494 144 L N 0.337 121.594 121.223 0.058 0.000 2.446 144 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 144 L C 0.502 177.397 176.870 0.042 0.000 1.116 144 L CA 0.765 55.634 54.840 0.048 0.000 0.844 144 L CB 0.158 42.243 42.059 0.043 0.000 0.970 144 L HN 0.355 nan 8.230 nan 0.000 0.457 145 K N -1.015 119.410 120.400 0.042 0.000 2.502 145 K HA 0.132 4.452 4.320 -0.000 0.000 0.257 145 K C 0.287 176.909 176.600 0.038 0.000 0.938 145 K CA -0.383 55.926 56.287 0.037 0.000 0.819 145 K CB 1.959 34.477 32.500 0.031 0.000 1.333 145 K HN -0.106 nan 8.250 nan 0.000 0.434 146 E N 0.691 120.911 120.200 0.034 0.000 2.033 146 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 146 E C -0.398 176.222 176.600 0.034 0.000 1.011 146 E CA 1.473 57.894 56.400 0.035 0.000 0.815 146 E CB 0.179 29.897 29.700 0.031 0.000 0.755 146 E HN 0.414 nan 8.360 nan 0.000 0.451 147 T N -1.871 112.701 114.554 0.029 0.000 3.041 147 T HA 0.490 4.839 4.350 -0.000 0.000 0.321 147 T C -1.786 172.928 174.700 0.023 0.000 1.184 147 T CA 0.195 62.311 62.100 0.027 0.000 1.050 147 T CB 0.828 69.711 68.868 0.025 0.000 1.159 147 T HN 0.539 nan 8.240 nan 0.000 0.469 151 Q N 0.841 120.673 119.800 0.054 0.000 2.345 151 Q HA 0.470 4.810 4.340 -0.000 0.000 0.275 151 Q C -2.711 173.334 176.000 0.074 0.000 1.063 151 Q CA -1.873 53.974 55.803 0.073 0.000 0.819 151 Q CB 3.511 32.296 28.738 0.079 0.000 1.356 151 Q HN 0.314 nan 8.270 nan 0.000 0.418 152 P HA 0.050 nan 4.420 nan 0.000 0.275 152 P C -0.112 177.259 177.300 0.118 0.000 1.228 152 P CA -0.116 63.038 63.100 0.090 0.000 0.786 152 P CB 0.906 32.660 31.700 0.090 0.000 0.927 153 S N -0.028 115.716 115.700 0.073 0.000 2.524 153 S HA 0.267 4.737 4.470 -0.000 0.000 0.216 153 S C 0.770 175.390 174.600 0.034 0.000 0.987 153 S CA -0.043 58.185 58.200 0.046 0.000 0.909 153 S CB -0.437 62.775 63.200 0.019 0.000 0.781 153 S HN 0.457 nan 8.310 nan 0.000 0.521 154 V N -1.997 117.939 119.914 0.035 0.000 3.242 154 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 154 V C -0.718 175.315 176.094 -0.102 0.000 1.352 154 V CA -1.604 60.640 62.300 -0.093 0.000 1.052 154 V CB 1.099 32.652 31.823 -0.450 0.000 1.101 154 V HN 0.094 nan 8.190 nan 0.000 0.446 155 L N 2.586 123.637 121.223 -0.287 0.000 2.601 155 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 155 L C 0.210 176.904 176.870 -0.293 0.000 1.219 155 L CA 1.218 55.759 54.840 -0.498 0.000 0.915 155 L CB -0.177 41.636 42.059 -0.410 0.000 1.160 155 L HN 0.790 nan 8.230 nan 0.000 0.494 156 Q N 4.348 123.973 119.800 -0.292 0.000 2.256 156 Q HA 0.588 4.928 4.340 -0.000 0.000 0.257 156 Q C -0.777 175.145 176.000 -0.130 0.000 0.936 156 Q CA -0.506 55.210 55.803 -0.144 0.000 0.903 156 Q CB 2.142 30.831 28.738 -0.082 0.000 1.263 156 Q HN 0.574 nan 8.270 nan 0.000 0.440 157 V N -0.305 119.563 119.914 -0.078 0.000 2.680 157 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 157 V C -0.815 175.271 176.094 -0.012 0.000 1.052 157 V CA -0.723 61.542 62.300 -0.058 0.000 0.908 157 V CB 2.123 33.906 31.823 -0.066 0.000 1.001 157 V HN 0.478 nan 8.190 nan 0.000 0.431 158 V N 3.808 123.728 119.914 0.009 0.000 2.971 158 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 158 V C -1.504 174.614 176.094 0.041 0.000 1.130 158 V CA -0.578 61.751 62.300 0.048 0.000 0.964 158 V CB 2.623 34.496 31.823 0.082 0.000 1.029 158 V HN 1.113 nan 8.190 nan 0.000 0.427 159 N N 6.254 124.992 118.700 0.064 0.000 2.399 159 N HA 0.640 5.380 4.740 -0.000 0.000 0.280 159 N C -1.375 174.164 175.510 0.048 0.000 1.008 159 N CA -0.307 52.756 53.050 0.023 0.000 0.894 159 N CB 2.097 40.599 38.487 0.025 0.000 1.273 159 N HN 0.513 nan 8.380 nan 0.000 0.486 160 L N 1.161 122.382 121.223 -0.003 0.000 2.354 160 L HA 0.683 5.022 4.340 -0.000 0.000 0.269 160 L C -2.530 174.293 176.870 -0.078 0.000 1.005 160 L CA -2.113 52.662 54.840 -0.108 0.000 0.819 160 L CB 2.251 44.312 42.059 0.003 0.000 1.311 160 L HN 0.206 nan 8.230 nan 0.000 0.423 161 P HA 0.349 nan 4.420 nan 0.000 0.279 161 P C -0.596 176.651 177.300 -0.089 0.000 1.252 161 P CA -0.356 62.671 63.100 -0.122 0.000 0.811 161 P CB 0.887 32.474 31.700 -0.189 0.000 1.035 162 I N 0.807 121.322 120.570 -0.091 0.000 2.575 162 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 162 I C 0.267 176.281 176.117 -0.173 0.000 1.085 162 I CA -0.315 60.873 61.300 -0.187 0.000 1.403 162 I CB 0.616 38.452 38.000 -0.275 0.000 1.409 162 I HN -0.042 nan 8.210 nan 0.000 0.557 163 V N 5.368 125.171 119.914 -0.185 0.000 2.459 163 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 163 V C -0.296 175.676 176.094 -0.204 0.000 1.029 163 V CA -0.897 61.271 62.300 -0.220 0.000 0.874 163 V CB 1.708 33.332 31.823 -0.332 0.000 0.985 163 V HN 0.651 nan 8.190 nan 0.000 0.438 164 E N 3.349 123.441 120.200 -0.180 0.000 2.568 164 E HA -0.023 4.327 4.350 -0.000 0.000 0.262 164 E C 1.070 177.608 176.600 -0.103 0.000 0.961 164 E CA 0.327 56.650 56.400 -0.130 0.000 0.945 164 E CB 0.141 29.772 29.700 -0.115 0.000 0.924 164 E HN 0.432 nan 8.360 nan 0.000 0.467 165 R N 3.668 124.141 120.500 -0.045 0.000 2.113 165 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 165 R C -0.765 175.539 176.300 0.006 0.000 1.142 165 R CA 1.950 58.056 56.100 0.010 0.000 0.953 165 R CB -1.091 29.236 30.300 0.045 0.000 0.860 165 R HN 0.530 nan 8.270 nan 0.000 0.438 166 P HA -0.138 nan 4.420 nan 0.000 0.214 166 P C 1.406 178.690 177.300 -0.027 0.000 1.163 166 P CA 1.315 64.410 63.100 -0.008 0.000 0.883 166 P CB -0.127 31.563 31.700 -0.016 0.000 0.788 167 V N -0.191 119.668 119.914 -0.091 0.000 2.392 167 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 167 V C 2.790 178.779 176.094 -0.175 0.000 1.059 167 V CA 2.016 64.218 62.300 -0.165 0.000 1.051 167 V CB -1.794 29.835 31.823 -0.324 0.000 0.658 167 V HN 0.174 nan 8.190 nan 0.000 0.455 168 c N -0.275 118.239 118.600 -0.142 0.000 2.432 168 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 168 c C 2.743 176.979 174.090 0.243 0.000 1.249 168 c CA 0.993 57.324 56.329 0.004 0.000 1.725 168 c CB -0.972 41.585 42.510 0.079 0.000 2.028 168 c HN 0.510 nan 8.230 nan 0.000 0.477 169 K N 0.308 120.808 120.400 0.167 0.000 2.280 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 169 K C 0.721 177.396 176.600 0.125 0.000 1.047 169 K CA 1.164 57.539 56.287 0.148 0.000 0.942 169 K CB -0.142 32.411 32.500 0.089 0.000 0.739 169 K HN 0.571 nan 8.250 nan 0.000 0.457 170 D N -1.173 119.296 120.400 0.115 0.000 2.398 170 D HA -0.025 4.615 4.640 -0.000 0.000 0.210 170 D C 1.367 177.766 176.300 0.166 0.000 1.094 170 D CA 0.248 54.314 54.000 0.109 0.000 0.839 170 D CB 0.597 41.444 40.800 0.077 0.000 0.963 170 D HN -0.015 nan 8.370 nan 0.000 0.506 171 S N -0.617 115.224 115.700 0.234 0.000 2.428 171 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 171 S C 0.990 175.760 174.600 0.283 0.000 1.014 171 S CA 0.957 59.360 58.200 0.338 0.000 0.957 171 S CB 0.309 63.816 63.200 0.512 0.000 0.784 171 S HN 0.199 nan 8.310 nan 0.000 0.499 172 T N -0.992 113.716 114.554 0.258 0.000 2.739 172 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 172 T C -0.074 174.693 174.700 0.112 0.000 1.389 172 T CA -0.719 61.498 62.100 0.195 0.000 1.001 172 T CB 1.227 70.263 68.868 0.281 0.000 1.436 172 T HN 0.051 nan 8.240 nan 0.000 0.500 173 R N 0.434 120.975 120.500 0.068 0.000 2.307 173 R HA 0.237 4.577 4.340 -0.000 0.000 0.199 173 R C 0.424 176.699 176.300 -0.042 0.000 1.000 173 R CA 0.454 56.562 56.100 0.014 0.000 1.023 173 R CB -0.204 30.098 30.300 0.002 0.000 0.908 173 R HN 0.497 nan 8.270 nan 0.000 0.473 174 I N 0.711 121.239 120.570 -0.069 0.000 2.577 174 I HA 0.142 4.312 4.170 -0.000 0.000 0.300 174 I C 0.764 176.790 176.117 -0.152 0.000 0.990 174 I CA -0.669 60.511 61.300 -0.201 0.000 1.283 174 I CB 1.012 38.728 38.000 -0.473 0.000 1.411 174 I HN -0.175 nan 8.210 nan 0.000 0.515 175 R N 5.390 125.783 120.500 -0.178 0.000 2.345 175 R HA 0.218 4.558 4.340 -0.000 0.000 0.331 175 R C -0.433 175.816 176.300 -0.086 0.000 1.067 175 R CA -0.282 55.752 56.100 -0.109 0.000 0.962 175 R CB -0.016 30.220 30.300 -0.107 0.000 0.987 175 R HN 0.542 nan 8.270 nan 0.000 0.451 176 I N 2.202 122.759 120.570 -0.022 0.000 2.395 176 I HA 0.302 4.471 4.170 -0.000 0.000 0.289 176 I C 0.346 176.498 176.117 0.058 0.000 1.023 176 I CA -0.206 61.117 61.300 0.039 0.000 1.350 176 I CB 1.648 39.715 38.000 0.112 0.000 1.409 176 I HN 0.536 nan 8.210 nan 0.000 0.507 177 T N 1.240 115.840 114.554 0.076 0.000 2.864 177 T HA 0.374 4.724 4.350 -0.000 0.000 0.276 177 T C 0.526 175.290 174.700 0.106 0.000 1.006 177 T CA -0.442 61.697 62.100 0.065 0.000 0.970 177 T CB 1.201 70.088 68.868 0.031 0.000 1.420 177 T HN 0.641 nan 8.240 nan 0.000 0.601 178 D N 0.481 120.930 120.400 0.082 0.000 2.340 178 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 178 D C 0.452 176.826 176.300 0.124 0.000 1.039 178 D CA 0.220 54.279 54.000 0.099 0.000 0.866 178 D CB -0.053 40.773 40.800 0.044 0.000 0.913 178 D HN 0.456 nan 8.370 nan 0.000 0.523 179 N N 0.733 119.508 118.700 0.124 0.000 2.321 179 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 179 N C 0.104 175.736 175.510 0.203 0.000 1.141 179 N CA 0.097 53.239 53.050 0.152 0.000 0.864 179 N CB 0.731 39.251 38.487 0.055 0.000 1.100 179 N HN 0.298 nan 8.380 nan 0.000 0.510 180 M N -0.887 118.854 119.600 0.234 0.000 2.520 180 M HA 0.564 5.044 4.480 -0.000 0.000 0.280 180 M C -1.575 174.860 176.300 0.225 0.000 1.232 180 M CA -1.115 54.278 55.300 0.154 0.000 0.892 180 M CB 2.128 34.854 32.600 0.210 0.000 1.728 180 M HN -0.140 nan 8.290 nan 0.000 0.475 181 F N 0.366 120.391 119.950 0.126 0.000 2.640 181 F HA 0.964 5.491 4.527 -0.000 0.000 0.324 181 F C -1.009 174.739 175.800 -0.087 0.000 1.077 181 F CA -1.552 56.440 58.000 -0.013 0.000 0.965 181 F CB 1.123 40.011 39.000 -0.186 0.000 1.351 181 F HN 1.046 nan 8.300 nan 0.000 0.487 182 c N 1.523 120.197 118.600 0.124 0.000 2.626 182 c HA 0.995 5.565 4.570 -0.000 0.000 0.310 182 c C -0.740 173.328 174.090 -0.037 0.000 1.191 182 c CA -0.139 56.015 56.329 -0.292 0.000 1.517 182 c CB 0.514 42.409 42.510 -1.026 0.000 2.102 182 c HN 1.448 nan 8.230 nan 0.000 0.479 183 A N 2.816 125.672 122.820 0.059 0.000 2.414 183 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 183 A C -1.421 176.226 177.584 0.104 0.000 1.054 183 A CA -0.453 51.603 52.037 0.032 0.000 0.724 183 A CB 0.730 19.694 19.000 -0.061 0.000 1.267 183 A HN 0.909 nan 8.150 nan 0.000 0.418 184 Y N 1.594 121.969 120.300 0.126 0.000 2.346 184 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 184 Y C 1.558 177.545 175.900 0.146 0.000 1.178 184 Y CA -0.095 58.074 58.100 0.116 0.000 1.331 184 Y CB 0.932 39.425 38.460 0.056 0.000 1.253 184 Y HN 0.643 nan 8.280 nan 0.000 0.529 185 K N 1.801 122.424 120.400 0.373 0.000 2.288 185 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 185 K C 0.158 176.866 176.600 0.179 0.000 1.048 185 K CA 0.637 57.125 56.287 0.334 0.000 0.956 185 K CB -0.224 32.417 32.500 0.235 0.000 0.746 185 K HN 0.713 nan 8.250 nan 0.000 0.461 186 K N 0.657 120.867 120.400 -0.316 0.000 1.482 186 K HA -0.264 4.056 4.320 -0.000 0.000 0.641 186 K C 0.179 176.513 176.600 -0.443 0.000 2.488 186 K CA 1.338 57.271 56.287 -0.590 0.000 1.829 186 K CB -0.362 31.371 32.500 -1.277 0.000 2.554 186 K HN 0.386 nan 8.250 nan 0.000 0.414 187 R N -0.796 119.555 120.500 -0.249 0.000 2.810 187 R HA 0.818 5.158 4.340 -0.000 0.000 0.266 187 R C -0.437 175.979 176.300 0.194 0.000 1.061 187 R CA -0.818 55.323 56.100 0.068 0.000 0.943 187 R CB 1.966 32.282 30.300 0.027 0.000 1.237 187 R HN 1.050 nan 8.270 nan 0.000 0.459 188 G N 0.480 109.395 108.800 0.191 0.000 2.306 188 G HA2 0.311 4.271 3.960 -0.000 0.000 0.340 188 G HA3 0.311 4.271 3.960 -0.000 0.000 0.340 188 G C -2.185 172.805 174.900 0.151 0.000 1.630 188 G CA -0.330 44.870 45.100 0.165 0.000 0.937 188 G HN 0.765 nan 8.290 nan 0.000 0.693 189 D N -0.345 120.126 120.400 0.118 0.000 2.653 189 D HA 0.790 5.430 4.640 -0.000 0.000 0.258 189 D C 0.256 176.624 176.300 0.113 0.000 1.252 189 D CA 0.615 54.684 54.000 0.114 0.000 0.777 189 D CB 1.731 42.571 40.800 0.066 0.000 1.339 189 D HN 1.127 nan 8.370 nan 0.000 0.422 190 A N 0.158 123.053 122.820 0.125 0.000 2.246 190 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 190 A C -0.144 177.481 177.584 0.069 0.000 1.103 190 A CA -0.208 51.897 52.037 0.114 0.000 0.844 190 A CB 0.782 19.878 19.000 0.159 0.000 1.136 190 A HN 0.753 nan 8.150 nan 0.000 0.500 191 c N -1.171 117.472 118.600 0.072 0.000 3.336 191 c HA 0.605 5.175 4.570 -0.000 0.000 0.339 191 c C -0.919 173.223 174.090 0.086 0.000 1.468 191 c CA -0.570 55.800 56.329 0.068 0.000 1.287 191 c CB 0.522 43.069 42.510 0.063 0.000 1.682 191 c HN 0.994 nan 8.230 nan 0.000 0.451 192 E N 0.687 120.940 120.200 0.088 0.000 2.653 192 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 192 E C 1.083 177.748 176.600 0.108 0.000 0.949 192 E CA 2.171 58.632 56.400 0.103 0.000 0.953 192 E CB -0.130 29.623 29.700 0.088 0.000 0.925 192 E HN 1.536 nan 8.360 nan 0.000 0.475 193 G N 2.976 111.850 108.800 0.123 0.000 2.217 193 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 193 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 193 G C 0.800 175.787 174.900 0.146 0.000 0.990 193 G CA 0.297 45.474 45.100 0.129 0.000 0.627 193 G HN 0.538 nan 8.290 nan 0.000 0.522 194 D N 0.930 121.412 120.400 0.136 0.000 2.183 194 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 194 D C 1.562 177.944 176.300 0.137 0.000 0.962 194 D CA 0.922 55.003 54.000 0.134 0.000 0.849 194 D CB -0.295 40.577 40.800 0.121 0.000 0.978 194 D HN 0.340 nan 8.370 nan 0.000 0.488 195 S N -0.406 115.374 115.700 0.133 0.000 2.953 195 S HA 0.206 4.676 4.470 -0.000 0.000 0.348 195 S C 1.484 176.124 174.600 0.066 0.000 1.215 195 S CA 0.980 59.248 58.200 0.113 0.000 1.019 195 S CB 0.289 63.539 63.200 0.083 0.000 0.726 195 S HN 0.537 nan 8.310 nan 0.000 0.503 196 G N 2.914 111.770 108.800 0.092 0.000 2.349 196 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.213 196 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.213 196 G C 0.484 175.476 174.900 0.153 0.000 1.044 196 G CA -0.015 45.146 45.100 0.101 0.000 0.633 196 G HN 1.218 nan 8.290 nan 0.000 0.506 197 G N 2.021 110.920 108.800 0.164 0.000 2.568 197 G HA2 0.418 4.378 3.960 -0.000 0.000 0.231 197 G HA3 0.418 4.378 3.960 -0.000 0.000 0.231 197 G C -1.872 173.152 174.900 0.208 0.000 1.261 197 G CA 0.512 45.717 45.100 0.173 0.000 0.855 197 G HN 0.465 nan 8.290 nan 0.000 0.576 198 P HA 0.246 nan 4.420 nan 0.000 0.282 198 P C -0.928 176.508 177.300 0.228 0.000 1.249 198 P CA -0.529 62.688 63.100 0.195 0.000 0.806 198 P CB 1.017 32.794 31.700 0.129 0.000 0.984 199 F N 4.242 124.250 119.950 0.098 0.000 2.311 199 F HA 0.370 4.897 4.527 -0.000 0.000 0.371 199 F C -0.448 175.379 175.800 0.046 0.000 1.083 199 F CA -0.880 57.133 58.000 0.023 0.000 1.113 199 F CB 0.240 39.169 39.000 -0.119 0.000 1.349 199 F HN 0.102 nan 8.300 nan 0.000 0.470 200 V N 3.966 123.780 119.914 -0.167 0.000 2.834 200 V HA 0.664 4.784 4.120 -0.000 0.000 0.313 200 V C -0.440 175.623 176.094 -0.052 0.000 1.060 200 V CA -0.810 61.468 62.300 -0.037 0.000 0.989 200 V CB 1.934 33.781 31.823 0.040 0.000 1.041 200 V HN 0.775 nan 8.190 nan 0.000 0.459 201 M N 2.420 122.065 119.600 0.076 0.000 2.433 201 M HA 0.494 4.974 4.480 -0.000 0.000 0.290 201 M C -1.005 175.163 176.300 -0.220 0.000 1.173 201 M CA -0.609 54.654 55.300 -0.061 0.000 0.905 201 M CB 2.767 35.314 32.600 -0.088 0.000 1.692 201 M HN 0.864 nan 8.290 nan 0.000 0.462 202 K N 1.171 121.190 120.400 -0.635 0.000 2.234 202 K HA 0.402 4.722 4.320 -0.000 0.000 0.277 202 K C 0.083 176.396 176.600 -0.478 0.000 1.038 202 K CA -0.154 55.556 56.287 -0.962 0.000 0.888 202 K CB 1.634 33.144 32.500 -1.650 0.000 1.091 202 K HN 0.683 nan 8.250 nan 0.000 0.467 203 S N 3.515 119.062 115.700 -0.255 0.000 2.154 203 S HA -0.158 4.312 4.470 -0.000 0.000 0.154 203 S C 1.038 175.516 174.600 -0.203 0.000 1.392 203 S CA 1.305 59.390 58.200 -0.191 0.000 2.418 203 S CB -0.375 62.801 63.200 -0.040 0.000 0.325 203 S HN 1.079 nan 8.310 nan 0.000 0.348 204 N N 0.661 119.337 118.700 -0.040 0.000 2.488 204 N HA -0.388 4.352 4.740 -0.000 0.000 0.232 204 N C -0.061 175.439 175.510 -0.015 0.000 1.243 204 N CA 1.901 54.948 53.050 -0.004 0.000 0.954 204 N CB -1.450 37.062 38.487 0.043 0.000 1.242 204 N HN 0.623 nan 8.380 nan 0.000 0.609 205 N N -1.890 116.774 118.700 -0.060 0.000 2.747 205 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 205 N C -0.946 174.498 175.510 -0.110 0.000 1.107 205 N CA 1.395 54.379 53.050 -0.110 0.000 0.707 205 N CB -0.688 37.758 38.487 -0.070 0.000 1.054 205 N HN 0.612 nan 8.380 nan 0.000 0.555 206 R N -1.134 119.318 120.500 -0.079 0.000 2.828 206 R HA 0.579 4.919 4.340 -0.000 0.000 0.264 206 R C -0.707 175.456 176.300 -0.228 0.000 1.022 206 R CA -0.398 55.639 56.100 -0.104 0.000 1.021 206 R CB 0.653 30.853 30.300 -0.167 0.000 1.163 206 R HN 0.162 nan 8.270 nan 0.000 0.494 207 W N 1.647 122.836 121.300 -0.186 0.000 2.331 207 W HA 0.306 4.966 4.660 -0.000 0.000 0.306 207 W C -0.659 175.568 176.519 -0.488 0.000 1.162 207 W CA 0.114 57.308 57.345 -0.251 0.000 1.232 207 W CB 0.611 29.906 29.460 -0.276 0.000 1.235 207 W HN 0.369 nan 8.180 nan 0.000 0.479 208 Y N 1.996 122.246 120.300 -0.083 0.000 2.328 208 Y HA 0.191 4.740 4.550 -0.000 0.000 0.337 208 Y C 0.381 176.229 175.900 -0.086 0.000 0.966 208 Y CA -1.221 56.821 58.100 -0.098 0.000 1.136 208 Y CB 1.459 39.873 38.460 -0.077 0.000 1.170 208 Y HN 0.328 nan 8.280 nan 0.000 0.470 209 Q N 3.765 123.571 119.800 0.011 0.000 2.293 209 Q HA 0.151 4.491 4.340 -0.000 0.000 0.263 209 Q C 0.119 176.233 176.000 0.190 0.000 1.002 209 Q CA 0.002 55.828 55.803 0.038 0.000 0.910 209 Q CB 0.633 29.370 28.738 -0.001 0.000 1.185 209 Q HN 0.787 nan 8.270 nan 0.000 0.401 210 M N 2.342 122.102 119.600 0.268 0.000 2.491 210 M HA 0.324 4.803 4.480 -0.000 0.000 0.259 210 M C 0.582 177.138 176.300 0.427 0.000 1.163 210 M CA 0.455 55.946 55.300 0.317 0.000 1.109 210 M CB 0.916 33.661 32.600 0.243 0.000 1.353 210 M HN 0.668 nan 8.290 nan 0.000 0.500 211 G N 0.583 109.650 108.800 0.444 0.000 2.682 211 G HA2 0.702 4.662 3.960 -0.000 0.000 0.290 211 G HA3 0.702 4.662 3.960 -0.000 0.000 0.290 211 G C -1.714 173.354 174.900 0.279 0.000 1.425 211 G CA -0.552 44.722 45.100 0.291 0.000 0.807 211 G HN 0.074 nan 8.290 nan 0.000 0.482 212 I N -0.174 120.528 120.570 0.219 0.000 2.646 212 I HA 0.365 4.535 4.170 -0.000 0.000 0.299 212 I C -0.030 176.238 176.117 0.252 0.000 1.036 212 I CA -1.123 60.316 61.300 0.233 0.000 1.074 212 I CB 2.577 40.678 38.000 0.168 0.000 1.258 212 I HN 0.241 nan 8.210 nan 0.000 0.430 213 V N 3.845 123.905 119.914 0.244 0.000 2.421 213 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 213 V C 0.769 176.902 176.094 0.064 0.000 1.031 213 V CA 0.301 62.659 62.300 0.097 0.000 1.032 213 V CB 0.433 32.341 31.823 0.141 0.000 1.009 213 V HN 0.948 nan 8.190 nan 0.000 0.477 214 S N 5.348 121.008 115.700 -0.066 0.000 2.431 214 S HA 0.263 4.733 4.470 -0.000 0.000 0.210 214 S C 0.387 175.113 174.600 0.211 0.000 1.013 214 S CA 0.297 58.583 58.200 0.142 0.000 0.920 214 S CB 0.319 63.616 63.200 0.161 0.000 0.882 214 S HN 0.897 nan 8.310 nan 0.000 0.567 215 W N -0.604 120.665 121.300 -0.051 0.000 2.962 215 W HA 0.637 5.297 4.660 -0.000 0.000 0.405 215 W C -0.403 176.124 176.519 0.013 0.000 1.121 215 W CA -0.458 56.853 57.345 -0.056 0.000 1.164 215 W CB 0.335 29.735 29.460 -0.101 0.000 1.489 215 W HN 0.629 nan 8.180 nan 0.000 0.599 216 G N 0.411 109.403 108.800 0.320 0.000 2.358 216 G HA2 0.383 4.342 3.960 -0.000 0.000 0.301 216 G HA3 0.383 4.342 3.960 -0.000 0.000 0.301 216 G C -2.059 173.012 174.900 0.285 0.000 1.539 216 G CA -0.925 44.248 45.100 0.122 0.000 0.893 216 G HN 0.514 nan 8.290 nan 0.000 0.636 220 c N 0.446 119.065 118.600 0.032 0.000 3.367 220 c HA 0.668 5.238 4.570 -0.000 0.000 0.314 220 c C -0.061 174.040 174.090 0.018 0.000 2.460 220 c CA -0.651 55.695 56.329 0.028 0.000 1.352 220 c CB -1.033 41.500 42.510 0.038 0.000 2.457 220 c HN 0.666 nan 8.230 nan 0.000 0.531 221 R N 0.459 120.940 120.500 -0.031 0.000 3.197 221 R HA 0.157 4.497 4.340 -0.000 0.000 0.261 221 R C -2.040 174.209 176.300 -0.085 0.000 1.015 221 R CA -0.541 55.537 56.100 -0.036 0.000 0.949 221 R CB 0.877 31.169 30.300 -0.013 0.000 1.256 221 R HN 0.228 nan 8.270 nan 0.000 0.514 222 D N 0.334 120.694 120.400 -0.066 0.000 2.414 222 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 222 D C 1.335 177.554 176.300 -0.134 0.000 1.129 222 D CA 1.928 55.873 54.000 -0.093 0.000 0.885 222 D CB 1.078 41.853 40.800 -0.041 0.000 1.198 222 D HN 0.767 nan 8.370 nan 0.000 0.437 223 G N 2.024 110.683 108.800 -0.234 0.000 2.189 223 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 223 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 223 G C 0.396 175.107 174.900 -0.316 0.000 0.975 223 G CA 0.344 45.311 45.100 -0.221 0.000 0.644 223 G HN 0.423 nan 8.290 nan 0.000 0.537 224 K N -0.120 120.011 120.400 -0.448 0.000 2.182 224 K HA 0.626 4.946 4.320 -0.000 0.000 0.262 224 K C -0.636 175.637 176.600 -0.545 0.000 0.957 224 K CA -0.510 55.629 56.287 -0.247 0.000 0.842 224 K CB 1.371 33.830 32.500 -0.069 0.000 1.099 224 K HN 0.232 nan 8.250 nan 0.000 0.438 225 Y N -0.957 119.303 120.300 -0.065 0.000 2.621 225 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 225 Y C 1.013 176.684 175.900 -0.381 0.000 1.074 225 Y CA -0.997 56.974 58.100 -0.215 0.000 1.149 225 Y CB 1.443 39.740 38.460 -0.271 0.000 1.302 225 Y HN 0.629 nan 8.280 nan 0.000 0.501 226 G N 0.346 108.949 108.800 -0.328 0.000 2.400 226 G HA2 0.582 4.542 3.960 -0.000 0.000 0.333 226 G HA3 0.582 4.542 3.960 -0.000 0.000 0.333 226 G C -1.699 172.632 174.900 -0.950 0.000 1.143 226 G CA -0.456 44.346 45.100 -0.497 0.000 0.914 226 G HN 0.315 nan 8.290 nan 0.000 0.480 227 F N 0.092 119.452 119.950 -0.984 0.000 2.425 227 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 227 F C -0.430 174.700 175.800 -1.116 0.000 1.085 227 F CA -0.383 57.011 58.000 -1.011 0.000 1.028 227 F CB 1.921 40.039 39.000 -1.471 0.000 1.177 227 F HN 0.304 nan 8.300 nan 0.000 0.487 228 Y N -0.468 119.508 120.300 -0.540 0.000 2.477 228 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 228 Y C 0.116 175.607 175.900 -0.681 0.000 0.981 228 Y CA -1.418 56.277 58.100 -0.676 0.000 1.033 228 Y CB 1.536 39.314 38.460 -1.136 0.000 1.245 228 Y HN 0.423 nan 8.280 nan 0.000 0.455 229 T N 2.336 116.774 114.554 -0.193 0.000 2.930 229 T HA -0.041 4.309 4.350 -0.000 0.000 0.306 229 T C -0.246 174.420 174.700 -0.055 0.000 1.045 229 T CA 0.004 62.076 62.100 -0.048 0.000 1.134 229 T CB -0.076 68.833 68.868 0.067 0.000 0.961 229 T HN 0.461 nan 8.240 nan 0.000 0.545 230 H N 4.030 123.110 119.070 0.017 0.000 3.067 230 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 230 H C 1.050 176.506 175.328 0.213 0.000 1.234 230 H CA -0.575 55.582 56.048 0.182 0.000 1.452 230 H CB -0.138 29.751 29.762 0.213 0.000 1.527 230 H HN 0.373 nan 8.280 nan 0.000 0.486 231 V N 6.079 126.252 119.914 0.431 0.000 2.332 231 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 231 V C 2.068 178.418 176.094 0.428 0.000 1.055 231 V CA 1.824 64.344 62.300 0.367 0.000 1.038 231 V CB -0.805 31.199 31.823 0.302 0.000 0.651 231 V HN 0.576 nan 8.190 nan 0.000 0.450 232 F N 1.421 121.621 119.950 0.416 0.000 2.010 232 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 232 F C 2.528 178.404 175.800 0.128 0.000 1.146 232 F CA 2.299 60.457 58.000 0.264 0.000 1.181 232 F CB -0.630 38.550 39.000 0.299 0.000 0.965 232 F HN -0.014 nan 8.300 nan 0.000 0.480 233 R N 0.283 120.814 120.500 0.052 0.000 2.372 233 R HA -0.164 4.176 4.340 -0.000 0.000 0.254 233 R C 1.299 177.539 176.300 -0.100 0.000 1.202 233 R CA 1.359 57.342 56.100 -0.194 0.000 1.042 233 R CB -0.587 29.537 30.300 -0.294 0.000 0.863 233 R HN 0.479 nan 8.270 nan 0.000 0.488 234 L N -1.070 120.159 121.223 0.010 0.000 2.858 234 L HA 0.130 4.470 4.340 -0.000 0.000 0.251 234 L C 1.405 178.361 176.870 0.144 0.000 1.149 234 L CA -0.066 54.835 54.840 0.102 0.000 0.955 234 L CB -0.050 42.111 42.059 0.171 0.000 1.289 234 L HN 0.122 nan 8.230 nan 0.000 0.542 235 K N 1.175 121.563 120.400 -0.019 0.000 2.059 235 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 235 K C 1.871 178.450 176.600 -0.035 0.000 1.050 235 K CA 1.704 57.960 56.287 -0.051 0.000 0.927 235 K CB 0.089 32.437 32.500 -0.252 0.000 0.714 235 K HN 0.157 nan 8.250 nan 0.000 0.447 236 K N -0.067 120.302 120.400 -0.051 0.000 2.015 236 K HA -0.246 4.074 4.320 -0.000 0.000 0.216 236 K C 1.867 178.482 176.600 0.025 0.000 1.052 236 K CA 2.237 58.511 56.287 -0.022 0.000 0.937 236 K CB -0.393 32.105 32.500 -0.004 0.000 0.719 236 K HN 0.260 nan 8.250 nan 0.000 0.446 237 W N 1.317 122.588 121.300 -0.049 0.000 2.317 237 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 237 W C 1.566 178.034 176.519 -0.086 0.000 1.227 237 W CA 1.915 59.236 57.345 -0.041 0.000 1.269 237 W CB -0.524 28.960 29.460 0.040 0.000 1.155 237 W HN 0.092 nan 8.180 nan 0.000 0.484 238 I N 0.668 121.180 120.570 -0.096 0.000 2.290 238 I HA -0.432 3.738 4.170 -0.000 0.000 0.253 238 I C 2.275 178.104 176.117 -0.480 0.000 1.112 238 I CA 2.158 63.231 61.300 -0.379 0.000 1.377 238 I CB -0.532 37.405 38.000 -0.104 0.000 1.060 238 I HN 0.265 nan 8.210 nan 0.000 0.428 239 Q N -0.431 119.180 119.800 -0.316 0.000 2.324 239 Q HA -0.069 4.271 4.340 -0.000 0.000 0.207 239 Q C 2.075 177.880 176.000 -0.324 0.000 0.928 239 Q CA 0.322 55.941 55.803 -0.307 0.000 0.890 239 Q CB -0.085 28.543 28.738 -0.183 0.000 1.001 239 Q HN 0.206 nan 8.270 nan 0.000 0.517 240 K N 0.834 121.063 120.400 -0.286 0.000 2.293 240 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 240 K C 1.845 178.233 176.600 -0.352 0.000 1.045 240 K CA 1.238 57.374 56.287 -0.253 0.000 0.933 240 K CB -0.070 32.332 32.500 -0.164 0.000 0.736 240 K HN 0.209 nan 8.250 nan 0.000 0.463 241 V N -1.101 118.486 119.914 -0.545 0.000 3.125 241 V HA 0.063 4.183 4.120 -0.000 0.000 0.249 241 V C 1.540 177.316 176.094 -0.530 0.000 1.113 241 V CA 0.715 62.668 62.300 -0.578 0.000 1.106 241 V CB -0.034 31.206 31.823 -0.972 0.000 0.768 241 V HN 0.251 nan 8.190 nan 0.000 0.468 242 I N 1.799 121.988 120.570 -0.636 0.000 2.400 242 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 242 I C 1.878 177.914 176.117 -0.136 0.000 1.109 242 I CA 1.873 62.814 61.300 -0.600 0.000 1.425 242 I CB -0.270 37.233 38.000 -0.828 0.000 1.094 242 I HN 0.521 nan 8.210 nan 0.000 0.425 243 D N -0.871 119.439 120.400 -0.150 0.000 2.340 243 D HA -0.079 4.561 4.640 -0.000 0.000 0.220 243 D C 1.800 178.068 176.300 -0.052 0.000 1.039 243 D CA 0.206 54.173 54.000 -0.054 0.000 0.866 243 D CB 0.071 40.834 40.800 -0.062 0.000 0.913 243 D HN 0.184 nan 8.370 nan 0.000 0.523 244 Q N -0.365 119.377 119.800 -0.096 0.000 2.050 244 Q HA 0.254 4.594 4.340 -0.000 0.000 0.200 244 Q C 0.357 176.384 176.000 0.044 0.000 0.988 244 Q CA 0.671 56.382 55.803 -0.154 0.000 0.845 244 Q CB 0.216 28.727 28.738 -0.377 0.000 0.917 244 Q HN 0.414 nan 8.270 nan 0.000 0.481 245 F N 0.000 119.929 119.950 -0.035 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.055 58.000 0.092 0.000 1.383 245 F CB 0.000 39.080 39.000 0.133 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574