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 1cs6_1_A DATA FIRST_RESID 7 DATA SEQUENCE RSYGPVFEEQ PAHTLFPEGS AEEKVTLTcR ARANPPATYR WKMNGTELKM DATA SEQUENCE GPDSRYRLVA GDLVISNPVK AKDAGSYQcV ATNARGTVVS REASLRFGFL DATA SEQUENCE QEFSAEERDP VKITEGWGVM FTcSPPPHYP ALSYRWLLNE FPNFIPADGR DATA SEQUENCE RFVSQTTGNL YIAKTEASDL GNYScFATSH IDFITKSVFS KFSQLSLAAE DATA SEQUENCE DARQYAPSIK AKFPADTYAL TGQMVTLEcF AFGNPVPQIK WRKLDGSQTS DATA SEQUENCE KWLSSEPLLH IQNVDFEDEG TYEcEAENIK GRDTYQGRII IHAQPDWLDV DATA SEQUENCE ITDTEADIGS DLRWScVASG KPRPAVRWLR DGQPLASQNR IEVSGGELRF DATA SEQUENCE SKLVLEDSGM YQcVAENKHG TVYASAELTV QA 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.323 176.300 0.038 0.000 0.893 7 R CA 0.000 56.136 56.100 0.060 0.000 0.921 7 R CB 0.000 30.350 30.300 0.084 0.000 0.687 8 S N 1.694 117.386 115.700 -0.013 0.000 2.545 8 S HA 0.666 5.175 4.470 0.066 0.000 0.275 8 S C -1.180 173.420 174.600 -0.000 0.000 1.299 8 S CA -0.061 58.075 58.200 -0.107 0.000 1.048 8 S CB 0.075 63.227 63.200 -0.081 0.000 0.938 8 S HN 0.531 nan 8.310 nan 0.000 0.496 9 Y N 0.712 121.000 120.300 -0.021 0.000 2.581 9 Y HA 0.698 5.287 4.550 0.066 0.000 0.337 9 Y C 0.075 175.953 175.900 -0.037 0.000 1.108 9 Y CA -1.222 56.867 58.100 -0.019 0.000 1.033 9 Y CB 0.219 38.671 38.460 -0.013 0.000 1.318 9 Y HN 0.716 nan 8.280 nan 0.000 0.459 10 G N 1.516 110.439 108.800 0.204 0.000 2.664 10 G HA2 0.416 4.416 3.960 0.066 0.000 0.242 10 G HA3 0.416 4.416 3.960 0.066 0.000 0.242 10 G C -2.855 172.109 174.900 0.108 0.000 1.225 10 G CA -1.438 43.716 45.100 0.090 0.000 0.849 10 G HN 0.526 nan 8.290 nan 0.000 0.581 11 P HA 0.216 nan 4.420 nan 0.000 0.265 11 P C -0.541 176.651 177.300 -0.180 0.000 1.193 11 P CA -0.085 62.923 63.100 -0.153 0.000 0.765 11 P CB 1.036 32.544 31.700 -0.319 0.000 0.823 12 V N 5.029 124.848 119.914 -0.159 0.000 2.488 12 V HA 0.294 4.454 4.120 0.066 0.000 0.293 12 V C -0.201 175.829 176.094 -0.106 0.000 1.027 12 V CA -0.501 61.722 62.300 -0.128 0.000 0.862 12 V CB 0.713 32.511 31.823 -0.042 0.000 1.008 12 V HN 0.414 nan 8.190 nan 0.000 0.428 13 F N 2.890 122.860 119.950 0.035 0.000 2.572 13 F HA 0.162 4.729 4.527 0.067 0.000 0.370 13 F C 1.476 177.296 175.800 0.034 0.000 1.103 13 F CA 0.519 58.540 58.000 0.035 0.000 1.286 13 F CB 0.875 39.878 39.000 0.004 0.000 1.105 13 F HN 0.601 nan 8.300 nan 0.000 0.583 14 E N 1.046 121.404 120.200 0.263 0.000 2.421 14 E HA 0.115 4.505 4.350 0.066 0.000 0.209 14 E C -0.439 176.238 176.600 0.127 0.000 0.871 14 E CA 0.164 56.656 56.400 0.153 0.000 1.064 14 E CB 0.739 30.511 29.700 0.120 0.000 1.075 14 E HN 0.603 nan 8.360 nan 0.000 0.513 15 E N 1.040 121.329 120.200 0.149 0.000 2.291 15 E HA 0.298 4.687 4.350 0.066 0.000 0.276 15 E C -1.145 175.468 176.600 0.023 0.000 0.896 15 E CA -0.218 56.226 56.400 0.074 0.000 0.774 15 E CB 2.374 32.114 29.700 0.067 0.000 1.227 15 E HN -0.034 nan 8.360 nan 0.000 0.413 16 Q N 2.276 122.028 119.800 -0.080 0.000 2.351 16 Q HA 0.447 4.827 4.340 0.066 0.000 0.273 16 Q C -2.393 173.537 176.000 -0.116 0.000 1.077 16 Q CA -2.274 53.393 55.803 -0.227 0.000 0.843 16 Q CB 2.205 30.712 28.738 -0.385 0.000 1.367 16 Q HN 0.302 nan 8.270 nan 0.000 0.449 17 P HA 0.040 nan 4.420 nan 0.000 0.267 17 P C -1.451 175.810 177.300 -0.066 0.000 1.200 17 P CA 0.168 63.291 63.100 0.037 0.000 0.772 17 P CB 0.739 32.572 31.700 0.221 0.000 0.855 18 A N 2.861 125.650 122.820 -0.051 0.000 2.355 18 A HA 0.477 4.837 4.320 0.066 0.000 0.324 18 A C -0.034 177.512 177.584 -0.064 0.000 1.117 18 A CA -0.753 51.217 52.037 -0.112 0.000 0.785 18 A CB 0.396 19.365 19.000 -0.050 0.000 1.254 18 A HN 0.601 nan 8.150 nan 0.000 0.453 19 H N 0.985 120.078 119.070 0.038 0.000 3.064 19 H HA 0.150 4.745 4.556 0.065 0.000 0.329 19 H C -0.093 175.250 175.328 0.025 0.000 1.020 19 H CA 1.040 57.116 56.048 0.046 0.000 1.402 19 H CB 0.219 30.013 29.762 0.053 0.000 1.379 19 H HN 0.534 nan 8.280 nan 0.000 0.594 20 T N 4.332 118.970 114.554 0.140 0.000 2.848 20 T HA 0.296 4.685 4.350 0.066 0.000 0.285 20 T C -0.267 174.452 174.700 0.031 0.000 0.995 20 T CA -0.732 61.399 62.100 0.052 0.000 0.970 20 T CB 1.631 70.486 68.868 -0.021 0.000 0.976 20 T HN 0.236 nan 8.240 nan 0.000 0.441 21 L N 4.110 125.353 121.223 0.033 0.000 2.294 21 L HA 0.655 5.034 4.340 0.066 0.000 0.283 21 L C -1.361 175.517 176.870 0.013 0.000 1.015 21 L CA -0.888 53.971 54.840 0.033 0.000 0.831 21 L CB 0.403 42.496 42.059 0.056 0.000 1.217 21 L HN 0.623 nan 8.230 nan 0.000 0.420 22 F N 7.784 127.570 119.950 -0.273 0.000 2.391 22 F HA 0.606 5.173 4.527 0.066 0.000 0.359 22 F C -2.127 173.636 175.800 -0.062 0.000 1.122 22 F CA -2.634 55.216 58.000 -0.249 0.000 1.120 22 F CB 0.974 39.665 39.000 -0.516 0.000 1.142 22 F HN 0.452 nan 8.300 nan 0.000 0.483 23 P HA 0.063 nan 4.420 nan 0.000 0.275 23 P C -0.974 176.021 177.300 -0.509 0.000 1.276 23 P CA 0.044 62.908 63.100 -0.392 0.000 0.782 23 P CB 0.326 31.841 31.700 -0.309 0.000 0.851 24 E N 2.219 122.364 120.200 -0.091 0.000 2.413 24 E HA 0.220 4.609 4.350 0.066 0.000 0.263 24 E C 1.316 177.907 176.600 -0.016 0.000 1.015 24 E CA 0.619 57.052 56.400 0.055 0.000 0.916 24 E CB 0.110 29.933 29.700 0.206 0.000 0.947 24 E HN 0.674 nan 8.360 nan 0.000 0.440 25 G N 2.537 111.351 108.800 0.024 0.000 2.527 25 G HA2 -0.380 3.620 3.960 0.066 0.000 0.218 25 G HA3 -0.380 3.620 3.960 0.066 0.000 0.218 25 G C 0.429 175.320 174.900 -0.015 0.000 1.177 25 G CA 0.076 45.182 45.100 0.011 0.000 0.695 25 G HN 0.892 nan 8.290 nan 0.000 0.517 26 S N 1.453 117.097 115.700 -0.093 0.000 2.593 26 S HA 0.332 4.842 4.470 0.066 0.000 0.303 26 S C 1.797 176.396 174.600 -0.001 0.000 1.267 26 S CA 0.982 59.130 58.200 -0.086 0.000 1.047 26 S CB 1.126 64.206 63.200 -0.200 0.000 0.777 26 S HN 2.065 nan 8.310 nan 0.000 0.498 27 A N 2.389 125.216 122.820 0.010 0.000 1.958 27 A HA -0.115 4.244 4.320 0.066 0.000 0.221 27 A C 1.178 178.806 177.584 0.074 0.000 1.178 27 A CA 1.315 53.373 52.037 0.035 0.000 0.642 27 A CB -0.860 18.151 19.000 0.019 0.000 0.816 27 A HN 0.915 nan 8.150 nan 0.000 0.453 28 E N 1.102 121.359 120.200 0.095 0.000 2.752 28 E HA -0.036 4.353 4.350 0.066 0.000 0.241 28 E C -0.260 176.495 176.600 0.259 0.000 1.016 28 E CA 0.433 56.935 56.400 0.170 0.000 0.952 28 E CB -0.074 29.770 29.700 0.240 0.000 0.921 28 E HN 0.617 nan 8.360 nan 0.000 0.515 29 E N 2.712 122.996 120.200 0.140 0.000 2.411 29 E HA 0.061 4.450 4.350 0.066 0.000 0.204 29 E C 0.095 176.700 176.600 0.007 0.000 1.059 29 E CA -0.055 56.404 56.400 0.098 0.000 1.112 29 E CB 0.072 29.800 29.700 0.047 0.000 1.168 29 E HN 0.402 nan 8.360 nan 0.000 0.445 30 K N -1.887 118.497 120.400 -0.026 0.000 2.675 30 K HA 0.407 4.766 4.320 0.066 0.000 0.280 30 K C -1.875 174.593 176.600 -0.221 0.000 0.993 30 K CA -0.843 55.346 56.287 -0.162 0.000 0.863 30 K CB 1.572 34.009 32.500 -0.104 0.000 1.438 30 K HN -0.053 nan 8.250 nan 0.000 0.389 31 V N 1.087 120.803 119.914 -0.330 0.000 2.823 31 V HA 0.668 4.827 4.120 0.066 0.000 0.312 31 V C -1.432 174.513 176.094 -0.248 0.000 1.072 31 V CA -0.151 61.969 62.300 -0.299 0.000 0.937 31 V CB 2.340 33.872 31.823 -0.484 0.000 1.013 31 V HN 0.932 nan 8.190 nan 0.000 0.430 32 T N 7.309 121.748 114.554 -0.192 0.000 2.841 32 T HA 0.599 4.988 4.350 0.066 0.000 0.283 32 T C -0.758 173.810 174.700 -0.220 0.000 1.000 32 T CA -0.304 61.669 62.100 -0.210 0.000 0.977 32 T CB 1.213 70.000 68.868 -0.134 0.000 0.979 32 T HN 0.538 nan 8.240 nan 0.000 0.446 33 L N 3.718 124.744 121.223 -0.329 0.000 2.298 33 L HA 0.457 4.836 4.340 0.066 0.000 0.284 33 L C 0.997 177.823 176.870 -0.073 0.000 1.013 33 L CA -1.008 53.678 54.840 -0.256 0.000 0.824 33 L CB 1.415 43.180 42.059 -0.490 0.000 1.221 33 L HN 0.737 nan 8.230 nan 0.000 0.418 34 T N -0.729 113.858 114.554 0.055 0.000 2.907 34 T HA 0.412 4.802 4.350 0.066 0.000 0.298 34 T C -0.293 174.537 174.700 0.217 0.000 1.017 34 T CA -0.579 61.586 62.100 0.108 0.000 1.118 34 T CB 1.502 70.397 68.868 0.045 0.000 0.948 34 T HN 0.680 nan 8.240 nan 0.000 0.531 35 c N 3.631 122.332 118.600 0.167 0.000 2.989 35 c HA 0.739 5.349 4.570 0.066 0.000 0.397 35 c C -1.002 173.090 174.090 0.004 0.000 1.022 35 c CA -0.674 55.711 56.329 0.093 0.000 1.232 35 c CB 0.791 43.336 42.510 0.057 0.000 1.638 35 c HN 1.260 nan 8.230 nan 0.000 0.534 36 R N 3.951 124.541 120.500 0.151 0.000 2.522 36 R HA 0.743 5.122 4.340 0.066 0.000 0.283 36 R C -1.375 175.139 176.300 0.356 0.000 1.074 36 R CA -0.050 56.163 56.100 0.187 0.000 0.925 36 R CB 1.772 32.143 30.300 0.119 0.000 1.205 36 R HN 1.036 nan 8.270 nan 0.000 0.436 37 A N 4.707 127.765 122.820 0.397 0.000 2.359 37 A HA 0.495 4.854 4.320 0.066 0.000 0.303 37 A C -0.782 176.869 177.584 0.112 0.000 1.066 37 A CA -0.970 51.159 52.037 0.153 0.000 0.730 37 A CB 1.019 19.935 19.000 -0.140 0.000 1.211 37 A HN 0.871 nan 8.150 nan 0.000 0.439 38 R N 1.559 122.114 120.500 0.091 0.000 2.441 38 R HA 0.817 5.197 4.340 0.066 0.000 0.284 38 R C -0.185 176.217 176.300 0.170 0.000 1.070 38 R CA 0.192 56.371 56.100 0.132 0.000 1.047 38 R CB 1.049 31.444 30.300 0.158 0.000 1.016 38 R HN 1.334 nan 8.270 nan 0.000 0.477 39 A N 2.120 124.995 122.820 0.092 0.000 2.567 39 A HA 0.421 4.780 4.320 0.066 0.000 0.291 39 A C -1.700 175.608 177.584 -0.460 0.000 1.048 39 A CA -1.084 50.872 52.037 -0.135 0.000 0.661 39 A CB 1.923 20.840 19.000 -0.139 0.000 1.288 39 A HN 0.779 nan 8.150 nan 0.000 0.424 40 N N 1.094 119.309 118.700 -0.808 0.000 2.549 40 N HA 0.466 5.245 4.740 0.066 0.000 0.281 40 N C -3.126 172.160 175.510 -0.372 0.000 1.084 40 N CA -0.788 51.916 53.050 -0.577 0.000 0.862 40 N CB 2.514 40.570 38.487 -0.718 0.000 1.333 40 N HN 0.279 nan 8.380 nan 0.000 0.523 41 P HA 0.237 nan 4.420 nan 0.000 0.273 41 P C -2.504 174.689 177.300 -0.177 0.000 1.250 41 P CA -0.910 62.086 63.100 -0.174 0.000 0.793 41 P CB 0.041 31.672 31.700 -0.115 0.000 1.011 42 P HA -0.003 nan 4.420 nan 0.000 0.264 42 P C -0.456 176.764 177.300 -0.133 0.000 1.183 42 P CA 0.769 63.812 63.100 -0.095 0.000 0.763 42 P CB 0.103 31.782 31.700 -0.035 0.000 0.807 43 A N 3.065 125.770 122.820 -0.191 0.000 2.313 43 A HA 0.547 4.906 4.320 0.066 0.000 0.261 43 A C 0.442 177.776 177.584 -0.418 0.000 1.090 43 A CA 0.077 51.914 52.037 -0.333 0.000 0.807 43 A CB -0.151 18.565 19.000 -0.473 0.000 1.055 43 A HN 0.581 nan 8.150 nan 0.000 0.492 44 T N -1.652 112.646 114.554 -0.426 0.000 2.940 44 T HA 0.705 5.095 4.350 0.066 0.000 0.288 44 T C -0.823 173.601 174.700 -0.461 0.000 1.033 44 T CA -0.380 61.548 62.100 -0.286 0.000 1.033 44 T CB 0.835 69.636 68.868 -0.112 0.000 1.079 44 T HN 0.422 nan 8.240 nan 0.000 0.496 45 Y N -0.286 120.031 120.300 0.030 0.000 2.562 45 Y HA 0.755 5.344 4.550 0.066 0.000 0.343 45 Y C 0.633 176.565 175.900 0.053 0.000 1.025 45 Y CA -1.297 56.818 58.100 0.025 0.000 1.082 45 Y CB 2.201 40.707 38.460 0.077 0.000 1.264 45 Y HN 0.541 nan 8.280 nan 0.000 0.478 46 R N 0.967 121.562 120.500 0.158 0.000 2.548 46 R HA 0.288 4.667 4.340 0.066 0.000 0.280 46 R C -2.147 174.182 176.300 0.048 0.000 1.061 46 R CA -0.781 55.401 56.100 0.138 0.000 0.915 46 R CB 1.835 32.174 30.300 0.065 0.000 1.210 46 R HN 0.666 nan 8.270 nan 0.000 0.442 47 W N 2.392 123.722 121.300 0.050 0.000 2.551 47 W HA 0.472 5.170 4.660 0.064 0.000 0.330 47 W C 0.004 176.517 176.519 -0.011 0.000 1.063 47 W CA -0.423 56.946 57.345 0.040 0.000 1.222 47 W CB 1.416 30.903 29.460 0.045 0.000 1.349 47 W HN 0.176 nan 8.180 nan 0.000 0.536 48 K N 2.986 123.509 120.400 0.204 0.000 2.318 48 K HA 0.688 5.048 4.320 0.066 0.000 0.249 48 K C -0.970 175.642 176.600 0.019 0.000 0.942 48 K CA -1.106 55.223 56.287 0.070 0.000 0.808 48 K CB 2.600 35.113 32.500 0.022 0.000 1.189 48 K HN 0.438 nan 8.250 nan 0.000 0.428 49 M N 3.033 122.562 119.600 -0.118 0.000 2.259 49 M HA 0.256 4.776 4.480 0.066 0.000 0.304 49 M C -0.914 175.271 176.300 -0.191 0.000 1.019 49 M CA -0.163 54.940 55.300 -0.328 0.000 0.922 49 M CB 0.992 33.293 32.600 -0.498 0.000 1.600 49 M HN 0.654 nan 8.290 nan 0.000 0.433 50 N N 3.566 122.170 118.700 -0.161 0.000 2.721 50 N HA -0.199 4.580 4.740 0.066 0.000 0.249 50 N C 0.648 176.132 175.510 -0.042 0.000 1.072 50 N CA 1.547 54.550 53.050 -0.078 0.000 0.710 50 N CB -1.361 37.080 38.487 -0.075 0.000 0.993 50 N HN 1.218 nan 8.380 nan 0.000 0.547 51 G N -2.436 106.345 108.800 -0.031 0.000 2.284 51 G HA2 -0.326 3.673 3.960 0.066 0.000 0.247 51 G HA3 -0.326 3.673 3.960 0.066 0.000 0.247 51 G C 0.232 175.124 174.900 -0.012 0.000 1.012 51 G CA 0.763 45.857 45.100 -0.009 0.000 0.618 51 G HN 0.507 nan 8.290 nan 0.000 0.521 52 T N 2.037 116.574 114.554 -0.028 0.000 2.837 52 T HA 0.525 4.914 4.350 0.066 0.000 0.285 52 T C 0.126 174.810 174.700 -0.026 0.000 0.984 52 T CA -0.431 61.656 62.100 -0.022 0.000 1.049 52 T CB 1.806 70.660 68.868 -0.023 0.000 0.947 52 T HN 0.395 nan 8.240 nan 0.000 0.472 53 E N 1.556 121.750 120.200 -0.011 0.000 2.413 53 E HA 0.113 4.502 4.350 0.066 0.000 0.263 53 E C -0.481 176.100 176.600 -0.033 0.000 1.015 53 E CA -0.561 55.837 56.400 -0.004 0.000 0.916 53 E CB 0.460 30.166 29.700 0.009 0.000 0.947 53 E HN 0.237 nan 8.360 nan 0.000 0.440 54 L N 3.149 124.336 121.223 -0.059 0.000 2.367 54 L HA 0.069 4.448 4.340 0.066 0.000 0.275 54 L C 0.175 176.981 176.870 -0.107 0.000 1.129 54 L CA 0.162 54.887 54.840 -0.191 0.000 0.839 54 L CB 0.480 42.289 42.059 -0.416 0.000 1.133 54 L HN 0.292 nan 8.230 nan 0.000 0.453 55 K N 4.664 125.030 120.400 -0.057 0.000 2.262 55 K HA 0.266 4.625 4.320 0.066 0.000 0.288 55 K C -0.089 176.572 176.600 0.102 0.000 1.090 55 K CA -0.045 56.265 56.287 0.039 0.000 0.918 55 K CB 0.043 32.588 32.500 0.074 0.000 1.139 55 K HN 0.362 nan 8.250 nan 0.000 0.462 56 M N 1.507 121.157 119.600 0.083 0.000 1.801 56 M HA 0.534 5.054 4.480 0.066 0.000 0.198 56 M C 0.747 177.116 176.300 0.114 0.000 1.248 56 M CA 0.063 55.440 55.300 0.128 0.000 0.893 56 M CB -0.396 32.263 32.600 0.099 0.000 1.199 56 M HN 0.735 nan 8.290 nan 0.000 0.482 57 G N -0.190 108.669 108.800 0.098 0.000 2.357 57 G HA2 0.047 4.046 3.960 0.066 0.000 0.643 57 G HA3 0.047 4.046 3.960 0.066 0.000 0.643 57 G C -2.603 172.332 174.900 0.057 0.000 1.358 57 G CA -0.446 44.696 45.100 0.069 0.000 0.986 57 G HN 0.437 nan 8.290 nan 0.000 0.620 58 P HA 0.095 nan 4.420 nan 0.000 0.222 58 P C 0.448 177.757 177.300 0.015 0.000 1.153 58 P CA 1.211 64.326 63.100 0.024 0.000 0.798 58 P CB 0.248 31.960 31.700 0.019 0.000 0.796 59 D N -0.153 120.258 120.400 0.019 0.000 2.336 59 D HA 0.072 4.752 4.640 0.066 0.000 0.228 59 D C 0.471 176.777 176.300 0.009 0.000 1.120 59 D CA 0.374 54.380 54.000 0.009 0.000 0.839 59 D CB 0.402 41.210 40.800 0.012 0.000 0.932 59 D HN 0.132 nan 8.370 nan 0.000 0.509 60 S N -0.269 115.444 115.700 0.022 0.000 2.593 60 S HA 0.293 4.802 4.470 0.066 0.000 0.297 60 S C 1.046 175.604 174.600 -0.070 0.000 1.112 60 S CA -0.682 57.533 58.200 0.025 0.000 1.043 60 S CB 1.611 64.904 63.200 0.156 0.000 1.054 60 S HN -0.057 nan 8.310 nan 0.000 0.516 61 R N 1.160 121.507 120.500 -0.255 0.000 2.323 61 R HA 0.080 4.460 4.340 0.066 0.000 0.198 61 R C -0.520 175.518 176.300 -0.436 0.000 0.988 61 R CA 0.639 56.507 56.100 -0.387 0.000 1.041 61 R CB -0.101 29.890 30.300 -0.515 0.000 0.926 61 R HN 0.550 nan 8.270 nan 0.000 0.476 62 Y N 0.025 120.306 120.300 -0.032 0.000 2.387 62 Y HA 0.480 5.069 4.550 0.065 0.000 0.330 62 Y C 0.276 176.147 175.900 -0.048 0.000 1.133 62 Y CA -1.080 56.987 58.100 -0.056 0.000 1.152 62 Y CB 1.250 39.690 38.460 -0.034 0.000 1.215 62 Y HN -0.207 nan 8.280 nan 0.000 0.466 63 R N 2.301 122.850 120.500 0.081 0.000 2.604 63 R HA 0.558 4.938 4.340 0.066 0.000 0.270 63 R C -2.248 174.051 176.300 -0.002 0.000 1.052 63 R CA -0.599 55.523 56.100 0.035 0.000 0.902 63 R CB 1.478 31.780 30.300 0.003 0.000 1.233 63 R HN 0.809 nan 8.270 nan 0.000 0.455 64 L N 3.470 124.708 121.223 0.025 0.000 2.334 64 L HA 0.597 4.976 4.340 0.066 0.000 0.275 64 L C -0.467 176.413 176.870 0.016 0.000 1.036 64 L CA -1.108 53.746 54.840 0.024 0.000 0.807 64 L CB 2.058 44.179 42.059 0.103 0.000 1.231 64 L HN 0.339 nan 8.230 nan 0.000 0.438 65 V N 2.868 122.779 119.914 -0.004 0.000 2.383 65 V HA 0.335 4.495 4.120 0.066 0.000 0.264 65 V C 0.421 176.509 176.094 -0.010 0.000 1.001 65 V CA -0.385 61.912 62.300 -0.005 0.000 0.828 65 V CB 0.962 32.771 31.823 -0.022 0.000 1.069 65 V HN 0.965 nan 8.190 nan 0.000 0.451 66 A N 2.883 125.710 122.820 0.013 0.000 2.578 66 A HA 0.110 4.469 4.320 0.066 0.000 0.298 66 A C 1.758 179.247 177.584 -0.160 0.000 1.472 66 A CA 1.315 53.355 52.037 0.005 0.000 0.734 66 A CB -1.386 17.626 19.000 0.019 0.000 1.091 66 A HN 2.390 nan 8.150 nan 0.000 0.426 67 G N -1.053 107.569 108.800 -0.297 0.000 2.420 67 G HA2 -0.224 3.776 3.960 0.066 0.000 0.221 67 G HA3 -0.224 3.776 3.960 0.066 0.000 0.221 67 G C -0.019 174.833 174.900 -0.080 0.000 1.117 67 G CA 0.590 45.206 45.100 -0.807 0.000 0.657 67 G HN 1.173 nan 8.290 nan 0.000 0.512 68 D N 1.158 121.543 120.400 -0.025 0.000 2.414 68 D HA 0.454 5.133 4.640 0.066 0.000 0.242 68 D C 0.303 176.531 176.300 -0.121 0.000 1.129 68 D CA -0.093 53.925 54.000 0.030 0.000 0.885 68 D CB 1.798 42.575 40.800 -0.039 0.000 1.198 68 D HN 0.374 nan 8.370 nan 0.000 0.437 69 L N 2.665 123.582 121.223 -0.510 0.000 2.289 69 L HA 0.336 4.716 4.340 0.066 0.000 0.285 69 L C -1.013 175.568 176.870 -0.483 0.000 1.049 69 L CA -0.456 53.898 54.840 -0.810 0.000 0.804 69 L CB 1.524 42.459 42.059 -1.873 0.000 1.195 69 L HN 0.092 nan 8.230 nan 0.000 0.428 70 V N 6.898 126.642 119.914 -0.285 0.000 2.444 70 V HA 0.458 4.618 4.120 0.066 0.000 0.294 70 V C -0.047 175.954 176.094 -0.155 0.000 1.022 70 V CA -0.431 61.748 62.300 -0.202 0.000 0.850 70 V CB 1.514 33.259 31.823 -0.130 0.000 0.992 70 V HN 0.602 nan 8.190 nan 0.000 0.426 71 I N 3.506 123.960 120.570 -0.194 0.000 2.330 71 I HA 0.385 4.594 4.170 0.066 0.000 0.289 71 I C 0.388 176.379 176.117 -0.210 0.000 1.001 71 I CA -0.086 61.098 61.300 -0.194 0.000 1.193 71 I CB 1.712 39.600 38.000 -0.186 0.000 1.345 71 I HN 0.490 nan 8.210 nan 0.000 0.461 72 S N 5.604 121.185 115.700 -0.198 0.000 2.565 72 S HA 0.191 4.701 4.470 0.066 0.000 0.274 72 S C 0.292 174.800 174.600 -0.152 0.000 1.309 72 S CA -0.482 57.625 58.200 -0.154 0.000 1.043 72 S CB 0.404 63.529 63.200 -0.125 0.000 0.939 72 S HN 0.735 nan 8.310 nan 0.000 0.504 73 N N 0.858 119.491 118.700 -0.112 0.000 2.667 73 N HA -0.116 4.664 4.740 0.066 0.000 0.263 73 N C -2.921 172.534 175.510 -0.092 0.000 1.038 73 N CA 0.273 53.279 53.050 -0.073 0.000 0.749 73 N CB -1.401 37.051 38.487 -0.058 0.000 0.892 73 N HN 0.360 nan 8.380 nan 0.000 0.546 74 P HA 0.211 nan 4.420 nan 0.000 0.268 74 P C -0.141 177.204 177.300 0.075 0.000 1.204 74 P CA -0.018 63.044 63.100 -0.063 0.000 0.768 74 P CB 0.910 32.399 31.700 -0.352 0.000 0.842 75 V N 3.420 123.258 119.914 -0.126 0.000 2.888 75 V HA 0.210 4.369 4.120 0.066 0.000 0.309 75 V C 1.353 176.861 176.094 -0.977 0.000 1.114 75 V CA -0.686 61.317 62.300 -0.495 0.000 0.940 75 V CB 2.221 33.892 31.823 -0.253 0.000 1.021 75 V HN 0.506 nan 8.190 nan 0.000 0.426 76 K N 2.545 122.098 120.400 -1.413 0.000 2.026 76 K HA -0.145 4.215 4.320 0.066 0.000 0.208 76 K C 1.935 178.312 176.600 -0.373 0.000 1.048 76 K CA 1.920 57.614 56.287 -0.989 0.000 0.929 76 K CB -0.197 31.940 32.500 -0.604 0.000 0.713 76 K HN 0.890 nan 8.250 nan 0.000 0.439 77 A N 1.087 123.727 122.820 -0.300 0.000 2.042 77 A HA -0.210 4.149 4.320 0.066 0.000 0.222 77 A C 1.655 179.174 177.584 -0.108 0.000 1.167 77 A CA 1.943 53.879 52.037 -0.167 0.000 0.649 77 A CB -0.183 18.728 19.000 -0.149 0.000 0.809 77 A HN 0.408 nan 8.150 nan 0.000 0.457 78 K N -2.294 118.039 120.400 -0.112 0.000 2.474 78 K HA 0.093 4.453 4.320 0.066 0.000 0.202 78 K C 0.279 176.910 176.600 0.051 0.000 1.248 78 K CA 0.519 56.787 56.287 -0.032 0.000 0.946 78 K CB 0.522 32.996 32.500 -0.042 0.000 1.102 78 K HN 0.287 nan 8.250 nan 0.000 0.541 79 D N 1.142 121.583 120.400 0.068 0.000 2.423 79 D HA 0.082 4.761 4.640 0.066 0.000 0.208 79 D C 0.326 176.886 176.300 0.433 0.000 1.068 79 D CA 0.123 54.295 54.000 0.287 0.000 0.860 79 D CB 0.532 41.522 40.800 0.317 0.000 0.992 79 D HN 0.059 nan 8.370 nan 0.000 0.504 80 A N 0.976 123.995 122.820 0.333 0.000 2.524 80 A HA 0.515 4.875 4.320 0.066 0.000 0.250 80 A C 0.881 178.607 177.584 0.236 0.000 1.078 80 A CA 0.879 53.150 52.037 0.389 0.000 0.761 80 A CB 0.161 19.310 19.000 0.247 0.000 1.012 80 A HN 0.271 nan 8.150 nan 0.000 0.500 81 G N 0.111 109.069 108.800 0.264 0.000 2.333 81 G HA2 0.436 4.436 3.960 0.066 0.000 0.288 81 G HA3 0.436 4.436 3.960 0.066 0.000 0.288 81 G C -0.739 174.250 174.900 0.148 0.000 1.286 81 G CA 0.123 45.289 45.100 0.110 0.000 0.865 81 G HN 1.309 nan 8.290 nan 0.000 0.506 82 S N -0.606 115.101 115.700 0.012 0.000 2.433 82 S HA 0.750 5.259 4.470 0.066 0.000 0.310 82 S C -1.204 173.387 174.600 -0.014 0.000 1.097 82 S CA -0.532 57.729 58.200 0.101 0.000 1.103 82 S CB 0.233 63.483 63.200 0.085 0.000 0.992 82 S HN 0.452 nan 8.310 nan 0.000 0.469 83 Y N 2.577 122.967 120.300 0.150 0.000 2.420 83 Y HA 0.575 5.164 4.550 0.065 0.000 0.334 83 Y C 0.471 176.478 175.900 0.179 0.000 1.094 83 Y CA -0.649 57.578 58.100 0.211 0.000 1.126 83 Y CB 1.478 40.115 38.460 0.296 0.000 1.217 83 Y HN 0.602 nan 8.280 nan 0.000 0.462 84 Q N 1.456 121.417 119.800 0.269 0.000 2.359 84 Q HA 0.547 4.926 4.340 0.066 0.000 0.274 84 Q C -1.722 174.102 176.000 -0.293 0.000 1.074 84 Q CA -0.726 55.063 55.803 -0.024 0.000 0.810 84 Q CB 2.375 31.082 28.738 -0.053 0.000 1.342 84 Q HN 0.898 nan 8.270 nan 0.000 0.427 85 c N 3.304 121.514 118.600 -0.651 0.000 2.341 85 c HA 0.776 5.385 4.570 0.066 0.000 0.338 85 c C -0.663 173.229 174.090 -0.329 0.000 1.257 85 c CA -0.165 55.584 56.329 -0.967 0.000 1.883 85 c CB 0.376 42.179 42.510 -1.178 0.000 2.334 85 c HN 0.621 nan 8.230 nan 0.000 0.524 86 V N 6.011 125.800 119.914 -0.207 0.000 2.378 86 V HA 0.664 4.824 4.120 0.066 0.000 0.288 86 V C 0.445 176.536 176.094 -0.006 0.000 1.016 86 V CA -0.297 61.991 62.300 -0.020 0.000 0.840 86 V CB 1.134 32.931 31.823 -0.044 0.000 0.994 86 V HN 1.109 nan 8.190 nan 0.000 0.431 87 A N 3.859 126.657 122.820 -0.037 0.000 2.292 87 A HA 0.883 5.243 4.320 0.066 0.000 0.319 87 A C 0.054 177.466 177.584 -0.287 0.000 1.206 87 A CA -0.319 51.539 52.037 -0.298 0.000 0.835 87 A CB 0.913 19.611 19.000 -0.502 0.000 1.164 87 A HN 0.735 nan 8.150 nan 0.000 0.505 88 T N 2.700 117.066 114.554 -0.312 0.000 2.916 88 T HA 0.659 5.048 4.350 0.066 0.000 0.305 88 T C -0.703 173.872 174.700 -0.209 0.000 1.119 88 T CA -0.792 61.182 62.100 -0.210 0.000 1.008 88 T CB 1.623 70.407 68.868 -0.138 0.000 1.129 88 T HN 0.985 nan 8.240 nan 0.000 0.480 89 N N -0.126 118.482 118.700 -0.153 0.000 3.106 89 N HA 0.476 5.256 4.740 0.066 0.000 0.253 89 N C 1.073 176.526 175.510 -0.096 0.000 1.506 89 N CA -0.229 52.740 53.050 -0.135 0.000 0.876 89 N CB 0.750 39.142 38.487 -0.157 0.000 1.452 89 N HN 0.554 nan 8.380 nan 0.000 0.542 90 A N 0.759 123.528 122.820 -0.086 0.000 1.927 90 A HA -0.233 4.126 4.320 0.066 0.000 0.220 90 A C 1.957 179.512 177.584 -0.048 0.000 1.185 90 A CA 1.571 53.571 52.037 -0.062 0.000 0.639 90 A CB -0.621 18.343 19.000 -0.061 0.000 0.820 90 A HN 0.647 nan 8.150 nan 0.000 0.451 91 R N -0.704 119.767 120.500 -0.049 0.000 2.092 91 R HA 0.106 4.485 4.340 0.066 0.000 0.231 91 R C 1.173 177.464 176.300 -0.016 0.000 1.119 91 R CA 1.106 57.195 56.100 -0.019 0.000 0.970 91 R CB -0.895 29.407 30.300 0.002 0.000 0.864 91 R HN 0.679 nan 8.270 nan 0.000 0.440 92 G N -1.554 107.222 108.800 -0.039 0.000 2.323 92 G HA2 0.161 4.160 3.960 0.066 0.000 0.291 92 G HA3 0.161 4.160 3.960 0.066 0.000 0.291 92 G C -1.462 173.396 174.900 -0.071 0.000 1.278 92 G CA -0.628 44.445 45.100 -0.045 0.000 0.860 92 G HN -0.011 nan 8.290 nan 0.000 0.504 93 T N -0.053 114.461 114.554 -0.067 0.000 2.893 93 T HA 0.729 5.118 4.350 0.066 0.000 0.293 93 T C -0.483 174.187 174.700 -0.049 0.000 1.027 93 T CA -0.051 62.004 62.100 -0.075 0.000 0.988 93 T CB 1.609 70.442 68.868 -0.057 0.000 1.043 93 T HN 1.708 nan 8.240 nan 0.000 0.461 94 V N 0.270 120.147 119.914 -0.062 0.000 2.925 94 V HA 0.960 5.119 4.120 0.066 0.000 0.311 94 V C -0.280 175.900 176.094 0.145 0.000 1.104 94 V CA -1.151 61.164 62.300 0.025 0.000 0.954 94 V CB 1.415 33.216 31.823 -0.037 0.000 1.022 94 V HN 0.832 nan 8.190 nan 0.000 0.427 95 V N 1.000 121.032 119.914 0.197 0.000 2.732 95 V HA 0.929 5.089 4.120 0.066 0.000 0.310 95 V C 0.479 176.536 176.094 -0.062 0.000 1.053 95 V CA 0.216 62.581 62.300 0.109 0.000 0.957 95 V CB 1.219 33.046 31.823 0.007 0.000 1.018 95 V HN 1.520 nan 8.190 nan 0.000 0.452 96 S N 3.632 119.075 115.700 -0.428 0.000 2.707 96 S HA 0.577 5.086 4.470 0.066 0.000 0.276 96 S C 0.273 174.343 174.600 -0.884 0.000 1.179 96 S CA -0.855 56.773 58.200 -0.954 0.000 0.992 96 S CB 0.863 63.378 63.200 -1.143 0.000 1.030 96 S HN 1.204 nan 8.310 nan 0.000 0.554 97 R N 0.407 120.427 120.500 -0.799 0.000 2.738 97 R HA 0.282 4.662 4.340 0.066 0.000 0.268 97 R C -0.537 175.590 176.300 -0.289 0.000 1.062 97 R CA -0.359 55.423 56.100 -0.529 0.000 1.158 97 R CB 0.018 30.183 30.300 -0.225 0.000 1.046 97 R HN 0.698 nan 8.270 nan 0.000 0.493 98 E N 0.075 120.225 120.200 -0.083 0.000 2.313 98 E HA 0.402 4.791 4.350 0.066 0.000 0.272 98 E C -0.816 175.798 176.600 0.024 0.000 1.038 98 E CA -0.684 55.724 56.400 0.013 0.000 0.863 98 E CB 1.661 31.421 29.700 0.100 0.000 1.060 98 E HN 0.682 nan 8.360 nan 0.000 0.402 99 A N 1.947 124.837 122.820 0.116 0.000 2.356 99 A HA 0.454 4.813 4.320 0.066 0.000 0.310 99 A C -0.606 177.191 177.584 0.356 0.000 1.075 99 A CA -0.721 51.388 52.037 0.121 0.000 0.746 99 A CB 1.423 20.462 19.000 0.065 0.000 1.221 99 A HN 0.469 nan 8.150 nan 0.000 0.443 100 S N 1.046 117.083 115.700 0.563 0.000 2.537 100 S HA 0.490 4.999 4.470 0.066 0.000 0.275 100 S C -0.478 174.288 174.600 0.277 0.000 1.272 100 S CA -0.297 58.124 58.200 0.368 0.000 1.050 100 S CB 0.932 64.256 63.200 0.206 0.000 0.961 100 S HN 0.735 nan 8.310 nan 0.000 0.496 101 L N 4.879 126.261 121.223 0.266 0.000 2.298 101 L HA 0.569 4.948 4.340 0.066 0.000 0.284 101 L C -0.364 176.587 176.870 0.135 0.000 1.013 101 L CA 0.010 54.926 54.840 0.128 0.000 0.824 101 L CB 0.537 42.661 42.059 0.108 0.000 1.221 101 L HN 0.601 nan 8.230 nan 0.000 0.418 102 R N 3.843 124.361 120.500 0.028 0.000 2.892 102 R HA 0.657 5.036 4.340 0.066 0.000 0.265 102 R C -1.494 174.786 176.300 -0.034 0.000 1.025 102 R CA -0.680 55.496 56.100 0.126 0.000 0.982 102 R CB 1.811 32.213 30.300 0.170 0.000 1.185 102 R HN 0.387 nan 8.270 nan 0.000 0.484 103 F N -0.185 119.902 119.950 0.229 0.000 2.467 103 F HA 0.450 5.016 4.527 0.066 0.000 0.336 103 F C 0.813 176.867 175.800 0.423 0.000 1.123 103 F CA -0.742 57.440 58.000 0.303 0.000 0.964 103 F CB 2.095 41.240 39.000 0.241 0.000 1.136 103 F HN 0.564 nan 8.300 nan 0.000 0.447 104 G N 2.848 111.908 108.800 0.434 0.000 2.377 104 G HA2 0.588 4.587 3.960 0.066 0.000 0.299 104 G HA3 0.588 4.587 3.960 0.066 0.000 0.299 104 G C -1.425 173.715 174.900 0.400 0.000 1.150 104 G CA -0.379 44.937 45.100 0.360 0.000 0.847 104 G HN 0.621 nan 8.290 nan 0.000 0.501 105 F N 0.257 120.293 119.950 0.143 0.000 2.713 105 F HA 0.759 5.328 4.527 0.069 0.000 0.311 105 F C -1.968 173.875 175.800 0.071 0.000 1.141 105 F CA -1.686 56.366 58.000 0.087 0.000 0.939 105 F CB 1.998 41.056 39.000 0.096 0.000 1.325 105 F HN 0.569 nan 8.300 nan 0.000 0.453 106 L N 2.610 123.865 121.223 0.054 0.000 2.611 106 L HA 0.442 4.821 4.340 0.066 0.000 0.263 106 L C -1.211 175.682 176.870 0.039 0.000 0.969 106 L CA -0.078 54.716 54.840 -0.077 0.000 0.894 106 L CB 1.979 43.953 42.059 -0.141 0.000 1.229 106 L HN 0.870 nan 8.230 nan 0.000 0.416 107 Q N 2.179 122.031 119.800 0.087 0.000 2.318 107 Q HA 0.385 4.765 4.340 0.066 0.000 0.222 107 Q C -0.339 175.624 176.000 -0.062 0.000 1.003 107 Q CA -0.709 55.130 55.803 0.059 0.000 0.936 107 Q CB 1.048 29.852 28.738 0.109 0.000 1.204 107 Q HN 0.506 nan 8.270 nan 0.000 0.524 108 E N 0.507 120.681 120.200 -0.043 0.000 2.371 108 E HA 0.119 4.508 4.350 0.066 0.000 0.257 108 E C -0.471 176.111 176.600 -0.030 0.000 1.134 108 E CA 0.055 56.432 56.400 -0.038 0.000 0.919 108 E CB 0.379 30.067 29.700 -0.020 0.000 1.025 108 E HN 0.308 nan 8.360 nan 0.000 0.438 109 F N 0.473 120.374 119.950 -0.081 0.000 2.426 109 F HA -0.021 4.545 4.527 0.064 0.000 0.309 109 F C 1.720 177.503 175.800 -0.028 0.000 1.246 109 F CA 0.215 58.188 58.000 -0.045 0.000 1.229 109 F CB 0.270 39.231 39.000 -0.064 0.000 1.255 109 F HN 0.205 nan 8.300 nan 0.000 0.558 110 S N 0.403 116.229 115.700 0.209 0.000 2.576 110 S HA 0.290 4.799 4.470 0.066 0.000 0.272 110 S C 0.848 175.509 174.600 0.101 0.000 1.352 110 S CA -0.164 58.108 58.200 0.120 0.000 1.021 110 S CB 0.718 63.986 63.200 0.113 0.000 0.887 110 S HN 0.731 nan 8.310 nan 0.000 0.542 111 A N 2.361 125.219 122.820 0.064 0.000 2.218 111 A HA 0.219 4.579 4.320 0.066 0.000 0.209 111 A C 0.705 178.320 177.584 0.051 0.000 1.168 111 A CA 0.040 52.105 52.037 0.047 0.000 0.804 111 A CB -0.278 18.740 19.000 0.031 0.000 0.834 111 A HN 0.802 nan 8.150 nan 0.000 0.482 112 E N 1.959 122.195 120.200 0.061 0.000 2.392 112 E HA 0.098 4.487 4.350 0.066 0.000 0.264 112 E C -0.148 176.492 176.600 0.066 0.000 1.024 112 E CA 0.026 56.462 56.400 0.060 0.000 0.903 112 E CB 0.392 30.130 29.700 0.063 0.000 0.963 112 E HN 0.369 nan 8.360 nan 0.000 0.432 113 E N 2.037 122.275 120.200 0.065 0.000 2.398 113 E HA 0.039 4.429 4.350 0.066 0.000 0.263 113 E C 0.170 176.819 176.600 0.083 0.000 1.046 113 E CA 0.217 56.661 56.400 0.075 0.000 0.908 113 E CB 0.702 30.444 29.700 0.070 0.000 0.963 113 E HN 0.176 nan 8.360 nan 0.000 0.431 114 R N 1.677 122.235 120.500 0.097 0.000 2.428 114 R HA 0.192 4.571 4.340 0.066 0.000 0.294 114 R C -0.261 176.111 176.300 0.119 0.000 1.000 114 R CA -0.750 55.417 56.100 0.112 0.000 0.960 114 R CB 0.779 31.153 30.300 0.123 0.000 1.076 114 R HN 0.396 nan 8.270 nan 0.000 0.475 115 D N 4.084 124.552 120.400 0.112 0.000 2.414 115 D HA 0.081 4.760 4.640 0.066 0.000 0.242 115 D C -1.751 174.618 176.300 0.116 0.000 1.129 115 D CA -0.767 53.291 54.000 0.097 0.000 0.885 115 D CB 0.646 41.492 40.800 0.076 0.000 1.198 115 D HN 0.256 nan 8.370 nan 0.000 0.437 116 P HA 0.229 nan 4.420 nan 0.000 0.276 116 P C -0.712 176.624 177.300 0.060 0.000 1.261 116 P CA -0.499 62.664 63.100 0.105 0.000 0.800 116 P CB 1.075 32.823 31.700 0.081 0.000 1.066 117 V N 0.500 120.441 119.914 0.044 0.000 2.686 117 V HA 0.422 4.581 4.120 0.066 0.000 0.306 117 V C -0.070 175.989 176.094 -0.060 0.000 1.065 117 V CA -0.539 61.728 62.300 -0.055 0.000 0.894 117 V CB 1.898 33.600 31.823 -0.202 0.000 1.004 117 V HN 0.573 nan 8.190 nan 0.000 0.424 118 K N 3.797 124.143 120.400 -0.089 0.000 2.397 118 K HA 0.828 5.187 4.320 0.066 0.000 0.253 118 K C -1.830 174.668 176.600 -0.170 0.000 0.932 118 K CA -0.557 55.668 56.287 -0.104 0.000 0.795 118 K CB 2.071 34.519 32.500 -0.086 0.000 1.159 118 K HN 0.576 nan 8.250 nan 0.000 0.424 119 I N 1.527 121.970 120.570 -0.212 0.000 3.006 119 I HA 0.226 4.435 4.170 0.066 0.000 0.306 119 I C -0.873 174.992 176.117 -0.420 0.000 1.250 119 I CA -0.209 60.895 61.300 -0.326 0.000 0.996 119 I CB 2.674 40.544 38.000 -0.217 0.000 1.261 119 I HN 0.605 nan 8.210 nan 0.000 0.442 120 T N 4.106 118.184 114.554 -0.793 0.000 2.853 120 T HA 0.097 4.487 4.350 0.066 0.000 0.298 120 T C -0.101 174.376 174.700 -0.372 0.000 0.978 120 T CA 0.032 61.699 62.100 -0.721 0.000 1.152 120 T CB -0.024 68.084 68.868 -1.267 0.000 0.914 120 T HN 0.551 nan 8.240 nan 0.000 0.539 121 E N 1.859 121.951 120.200 -0.182 0.000 2.480 121 E HA 0.230 4.619 4.350 0.066 0.000 0.258 121 E C 1.269 177.890 176.600 0.036 0.000 0.984 121 E CA 0.821 57.190 56.400 -0.052 0.000 0.930 121 E CB -0.248 29.435 29.700 -0.028 0.000 0.936 121 E HN 0.897 nan 8.360 nan 0.000 0.466 122 G N 3.802 112.668 108.800 0.110 0.000 2.436 122 G HA2 -0.232 3.767 3.960 0.066 0.000 0.204 122 G HA3 -0.232 3.767 3.960 0.066 0.000 0.204 122 G C -0.553 174.567 174.900 0.366 0.000 1.026 122 G CA -0.176 45.061 45.100 0.227 0.000 0.658 122 G HN 0.493 nan 8.290 nan 0.000 0.499 123 W N 2.095 123.384 121.300 -0.019 0.000 2.150 123 W HA 0.606 5.305 4.660 0.065 0.000 0.341 123 W C 1.143 177.536 176.519 -0.210 0.000 1.276 123 W CA 0.346 57.630 57.345 -0.102 0.000 1.238 123 W CB 0.208 29.578 29.460 -0.150 0.000 1.128 123 W HN 0.512 nan 8.180 nan 0.000 0.581 124 G N 0.206 108.855 108.800 -0.252 0.000 2.528 124 G HA2 0.520 4.519 3.960 0.066 0.000 0.289 124 G HA3 0.520 4.519 3.960 0.066 0.000 0.289 124 G C -1.334 172.978 174.900 -0.981 0.000 1.192 124 G CA -0.496 43.978 45.100 -1.042 0.000 0.921 124 G HN 0.516 nan 8.290 nan 0.000 0.512 125 V N 0.806 120.210 119.914 -0.849 0.000 3.120 125 V HA 0.752 4.912 4.120 0.066 0.000 0.303 125 V C -1.108 174.899 176.094 -0.146 0.000 1.238 125 V CA -1.038 61.050 62.300 -0.353 0.000 1.008 125 V CB 2.246 33.823 31.823 -0.410 0.000 1.064 125 V HN 0.893 nan 8.190 nan 0.000 0.434 126 M N 4.867 124.361 119.600 -0.178 0.000 2.326 126 M HA 0.633 5.153 4.480 0.066 0.000 0.306 126 M C -2.146 173.873 176.300 -0.469 0.000 1.054 126 M CA -0.411 54.696 55.300 -0.321 0.000 0.922 126 M CB 1.712 34.097 32.600 -0.358 0.000 1.632 126 M HN 0.617 nan 8.290 nan 0.000 0.436 127 F N 1.946 121.616 119.950 -0.466 0.000 2.420 127 F HA 0.429 4.994 4.527 0.064 0.000 0.342 127 F C 0.503 176.169 175.800 -0.224 0.000 1.113 127 F CA -0.337 57.426 58.000 -0.395 0.000 1.059 127 F CB 1.865 40.412 39.000 -0.754 0.000 1.128 127 F HN 0.418 nan 8.300 nan 0.000 0.475 128 T N 2.507 117.163 114.554 0.170 0.000 2.806 128 T HA 0.066 4.455 4.350 0.066 0.000 0.290 128 T C 0.680 175.642 174.700 0.436 0.000 0.966 128 T CA -0.509 61.721 62.100 0.216 0.000 1.060 128 T CB 1.381 70.330 68.868 0.135 0.000 0.927 128 T HN 0.973 nan 8.240 nan 0.000 0.485 129 c N 2.579 121.453 118.600 0.456 0.000 2.508 129 c HA 0.034 4.643 4.570 0.066 0.000 0.280 129 c C 1.363 175.658 174.090 0.342 0.000 1.262 129 c CA 0.614 57.200 56.329 0.429 0.000 1.706 129 c CB -0.961 41.734 42.510 0.307 0.000 2.078 129 c HN 0.999 nan 8.230 nan 0.000 0.480 130 S N 1.180 117.028 115.700 0.246 0.000 3.791 130 S HA -0.105 4.405 4.470 0.066 0.000 0.393 130 S C -2.226 172.495 174.600 0.203 0.000 0.936 130 S CA 0.563 58.887 58.200 0.206 0.000 1.234 130 S CB -1.457 61.867 63.200 0.206 0.000 0.891 130 S HN 0.809 nan 8.310 nan 0.000 0.519 131 P HA 0.224 nan 4.420 nan 0.000 0.267 131 P C -1.928 175.250 177.300 -0.204 0.000 1.200 131 P CA -0.840 62.179 63.100 -0.135 0.000 0.772 131 P CB -0.102 31.639 31.700 0.068 0.000 0.855 132 P HA 0.305 nan 4.420 nan 0.000 0.275 132 P C -2.619 174.696 177.300 0.025 0.000 1.266 132 P CA -1.979 60.981 63.100 -0.233 0.000 0.793 132 P CB -1.066 30.403 31.700 -0.386 0.000 1.074 133 P HA 0.047 nan 4.420 nan 0.000 0.265 133 P C -0.284 177.047 177.300 0.052 0.000 1.193 133 P CA 1.094 64.289 63.100 0.157 0.000 0.765 133 P CB -0.021 31.851 31.700 0.287 0.000 0.823 134 H N 0.398 119.237 119.070 -0.385 0.000 2.950 134 H HA 0.522 5.117 4.556 0.065 0.000 0.307 134 H C -2.053 172.813 175.328 -0.771 0.000 1.403 134 H CA -0.695 54.758 56.048 -0.990 0.000 1.145 134 H CB 0.885 30.346 29.762 -0.502 0.000 1.844 134 H HN 0.425 nan 8.280 nan 0.000 0.515 135 Y N 1.068 120.866 120.300 -0.836 0.000 2.393 135 Y HA 0.313 4.904 4.550 0.068 0.000 0.320 135 Y C -3.126 172.677 175.900 -0.161 0.000 1.241 135 Y CA -1.080 56.815 58.100 -0.342 0.000 1.122 135 Y CB 2.150 40.530 38.460 -0.133 0.000 1.322 135 Y HN 0.580 nan 8.280 nan 0.000 0.441 136 P HA 0.453 nan 4.420 nan 0.000 0.317 136 P C -0.708 176.422 177.300 -0.283 0.000 1.307 136 P CA -0.298 62.191 63.100 -1.017 0.000 0.749 136 P CB 0.669 31.804 31.700 -0.943 0.000 1.377 137 A N -0.380 122.345 122.820 -0.159 0.000 2.586 137 A HA 0.214 4.573 4.320 0.066 0.000 0.231 137 A C 0.532 178.050 177.584 -0.110 0.000 1.055 137 A CA 0.356 52.399 52.037 0.010 0.000 0.756 137 A CB -1.102 17.917 19.000 0.031 0.000 0.988 137 A HN 0.404 nan 8.150 nan 0.000 0.509 138 L N 1.318 122.410 121.223 -0.218 0.000 2.376 138 L HA 0.622 5.001 4.340 0.066 0.000 0.267 138 L C 0.750 177.351 176.870 -0.449 0.000 1.035 138 L CA -0.628 53.938 54.840 -0.456 0.000 0.800 138 L CB 1.673 43.215 42.059 -0.862 0.000 1.290 138 L HN 0.819 nan 8.230 nan 0.000 0.462 139 S N -1.228 114.199 115.700 -0.456 0.000 2.537 139 S HA 0.722 5.231 4.470 0.066 0.000 0.301 139 S C -1.194 173.173 174.600 -0.388 0.000 1.092 139 S CA -0.638 57.418 58.200 -0.239 0.000 1.048 139 S CB 1.132 64.281 63.200 -0.085 0.000 1.053 139 S HN 0.357 nan 8.310 nan 0.000 0.501 140 Y N 0.337 120.670 120.300 0.056 0.000 2.499 140 Y HA 0.732 5.319 4.550 0.061 0.000 0.347 140 Y C 0.629 176.620 175.900 0.153 0.000 0.987 140 Y CA -0.993 57.172 58.100 0.110 0.000 1.044 140 Y CB 2.085 40.616 38.460 0.117 0.000 1.245 140 Y HN 0.677 nan 8.280 nan 0.000 0.461 141 R N 0.446 121.182 120.500 0.394 0.000 2.781 141 R HA 0.483 4.863 4.340 0.066 0.000 0.269 141 R C -2.039 174.472 176.300 0.351 0.000 1.025 141 R CA -1.041 55.275 56.100 0.361 0.000 0.914 141 R CB 2.150 32.596 30.300 0.243 0.000 1.236 141 R HN 0.640 nan 8.270 nan 0.000 0.465 142 W N 0.973 122.382 121.300 0.182 0.000 2.844 142 W HA 0.574 5.271 4.660 0.062 0.000 0.340 142 W C -0.844 175.661 176.519 -0.024 0.000 1.093 142 W CA -0.437 56.953 57.345 0.075 0.000 1.212 142 W CB 1.299 30.772 29.460 0.022 0.000 1.422 142 W HN 0.173 nan 8.180 nan 0.000 0.515 143 L N 3.580 124.796 121.223 -0.012 0.000 2.334 143 L HA 0.555 4.934 4.340 0.066 0.000 0.276 143 L C -0.785 176.044 176.870 -0.068 0.000 1.014 143 L CA -1.288 53.443 54.840 -0.182 0.000 0.815 143 L CB 1.317 43.170 42.059 -0.343 0.000 1.268 143 L HN 0.141 nan 8.230 nan 0.000 0.428 144 L N 4.398 125.531 121.223 -0.150 0.000 2.276 144 L HA 0.476 4.855 4.340 0.066 0.000 0.286 144 L C 0.443 177.203 176.870 -0.183 0.000 1.024 144 L CA 0.400 55.075 54.840 -0.275 0.000 0.826 144 L CB 0.336 42.196 42.059 -0.332 0.000 1.211 144 L HN 0.683 nan 8.230 nan 0.000 0.422 145 N N 1.407 120.007 118.700 -0.167 0.000 1.904 145 N HA -0.238 4.541 4.740 0.066 0.000 0.217 145 N C -0.172 174.896 175.510 -0.738 0.000 1.020 145 N CA 2.153 54.952 53.050 -0.418 0.000 3.606 145 N CB -0.673 37.643 38.487 -0.286 0.000 0.733 145 N HN 0.893 nan 8.380 nan 0.000 0.351 146 E N -0.011 119.961 120.200 -0.380 0.000 2.407 146 E HA 0.335 4.724 4.350 0.066 0.000 0.279 146 E C -1.190 175.291 176.600 -0.197 0.000 1.012 146 E CA -0.714 55.505 56.400 -0.302 0.000 0.800 146 E CB 0.610 30.160 29.700 -0.250 0.000 1.276 146 E HN 0.055 nan 8.360 nan 0.000 0.452 147 F N 3.115 122.873 119.950 -0.320 0.000 2.471 147 F HA 0.381 4.946 4.527 0.064 0.000 0.353 147 F C -1.675 173.943 175.800 -0.303 0.000 1.113 147 F CA -1.637 56.082 58.000 -0.468 0.000 1.262 147 F CB 0.998 39.762 39.000 -0.394 0.000 1.146 147 F HN 0.205 nan 8.300 nan 0.000 0.578 148 P HA 0.129 nan 4.420 nan 0.000 0.239 148 P C -1.151 175.520 177.300 -1.049 0.000 1.880 148 P CA -0.237 61.830 63.100 -1.721 0.000 1.088 148 P CB -0.153 30.515 31.700 -1.720 0.000 1.721 149 N N 1.118 119.377 118.700 -0.736 0.000 3.124 149 N HA 0.121 4.900 4.740 0.066 0.000 0.284 149 N C -0.559 174.703 175.510 -0.412 0.000 1.209 149 N CA -0.390 52.399 53.050 -0.435 0.000 1.149 149 N CB -0.812 37.501 38.487 -0.290 0.000 1.434 149 N HN -0.023 nan 8.380 nan 0.000 0.529 150 F N 1.314 121.109 119.950 -0.259 0.000 2.506 150 F HA 0.231 4.800 4.527 0.070 0.000 0.351 150 F C 1.249 176.985 175.800 -0.107 0.000 1.136 150 F CA -0.394 57.486 58.000 -0.202 0.000 1.298 150 F CB 0.611 39.465 39.000 -0.243 0.000 1.145 150 F HN 0.117 nan 8.300 nan 0.000 0.593 151 I N 5.299 125.962 120.570 0.155 0.000 2.352 151 I HA 0.159 4.368 4.170 0.066 0.000 0.290 151 I C -1.735 174.445 176.117 0.105 0.000 1.036 151 I CA -1.832 59.533 61.300 0.108 0.000 1.336 151 I CB 0.536 38.615 38.000 0.133 0.000 1.407 151 I HN 0.364 nan 8.210 nan 0.000 0.497 152 P HA 0.137 nan 4.420 nan 0.000 0.274 152 P C -0.717 176.623 177.300 0.068 0.000 1.231 152 P CA -0.534 62.600 63.100 0.057 0.000 0.790 152 P CB 1.102 32.829 31.700 0.044 0.000 0.951 153 A N 2.276 125.134 122.820 0.064 0.000 2.805 153 A HA 0.188 4.548 4.320 0.066 0.000 0.301 153 A C 0.529 178.178 177.584 0.107 0.000 1.557 153 A CA -0.348 51.744 52.037 0.092 0.000 1.254 153 A CB -1.069 17.990 19.000 0.098 0.000 1.114 153 A HN 0.565 nan 8.150 nan 0.000 0.553 154 D N 0.747 121.217 120.400 0.117 0.000 2.424 154 D HA 0.317 4.997 4.640 0.066 0.000 0.220 154 D C 1.089 177.475 176.300 0.144 0.000 1.150 154 D CA 0.455 54.522 54.000 0.112 0.000 0.831 154 D CB -0.092 40.763 40.800 0.092 0.000 0.981 154 D HN 0.818 nan 8.370 nan 0.000 0.500 155 G N 1.133 110.056 108.800 0.205 0.000 2.320 155 G HA2 -0.413 3.586 3.960 0.066 0.000 0.242 155 G HA3 -0.413 3.586 3.960 0.066 0.000 0.242 155 G C 1.262 176.383 174.900 0.368 0.000 1.033 155 G CA 0.265 45.520 45.100 0.259 0.000 0.620 155 G HN 0.489 nan 8.290 nan 0.000 0.517 156 R N 0.321 121.006 120.500 0.307 0.000 2.254 156 R HA 0.309 4.688 4.340 0.066 0.000 0.193 156 R C 0.484 177.035 176.300 0.419 0.000 0.929 156 R CA 0.220 56.530 56.100 0.349 0.000 1.038 156 R CB 0.295 30.710 30.300 0.193 0.000 1.009 156 R HN 0.386 nan 8.270 nan 0.000 0.512 157 R N 0.093 120.749 120.500 0.260 0.000 2.439 157 R HA 0.300 4.679 4.340 0.066 0.000 0.310 157 R C -1.657 174.643 176.300 0.000 0.000 0.955 157 R CA -0.525 55.655 56.100 0.134 0.000 0.853 157 R CB 1.811 32.185 30.300 0.122 0.000 1.171 157 R HN -0.058 nan 8.270 nan 0.000 0.449 158 F N 2.429 122.127 119.950 -0.420 0.000 2.556 158 F HA 0.566 5.126 4.527 0.054 0.000 0.314 158 F C -1.317 174.375 175.800 -0.180 0.000 1.106 158 F CA -0.976 56.717 58.000 -0.511 0.000 0.911 158 F CB 1.674 39.807 39.000 -1.446 0.000 1.190 158 F HN 0.184 nan 8.300 nan 0.000 0.448 159 V N 4.856 124.229 119.914 -0.902 0.000 2.357 159 V HA 0.335 4.494 4.120 0.066 0.000 0.284 159 V C -0.028 175.543 176.094 -0.872 0.000 1.018 159 V CA -0.803 61.178 62.300 -0.531 0.000 0.841 159 V CB 1.209 33.004 31.823 -0.047 0.000 0.991 159 V HN 0.854 nan 8.190 nan 0.000 0.437 160 S N 3.924 119.378 115.700 -0.409 0.000 2.533 160 S HA 0.107 4.616 4.470 0.066 0.000 0.282 160 S C 0.889 175.472 174.600 -0.028 0.000 1.304 160 S CA -0.303 57.827 58.200 -0.116 0.000 1.063 160 S CB 0.844 64.189 63.200 0.243 0.000 0.881 160 S HN 0.696 nan 8.310 nan 0.000 0.493 161 Q N 2.914 122.754 119.800 0.066 0.000 2.403 161 Q HA 0.038 4.418 4.340 0.066 0.000 0.203 161 Q C 1.926 178.046 176.000 0.200 0.000 0.932 161 Q CA 0.952 56.868 55.803 0.189 0.000 0.945 161 Q CB -0.085 28.757 28.738 0.173 0.000 1.045 161 Q HN 0.986 nan 8.270 nan 0.000 0.511 162 T N -2.944 111.689 114.554 0.131 0.000 2.953 162 T HA -0.045 4.345 4.350 0.066 0.000 0.247 162 T C 1.934 176.664 174.700 0.051 0.000 1.029 162 T CA 1.378 63.555 62.100 0.129 0.000 1.144 162 T CB -0.264 68.691 68.868 0.144 0.000 0.870 162 T HN 0.244 nan 8.240 nan 0.000 0.446 163 T N -2.336 112.208 114.554 -0.018 0.000 3.015 163 T HA 0.488 4.877 4.350 0.066 0.000 0.250 163 T C 1.979 176.456 174.700 -0.372 0.000 1.057 163 T CA 0.801 62.850 62.100 -0.084 0.000 1.066 163 T CB -0.192 68.706 68.868 0.050 0.000 0.959 163 T HN 1.020 nan 8.240 nan 0.000 0.488 164 G N 1.822 110.290 108.800 -0.553 0.000 2.176 164 G HA2 -0.242 3.758 3.960 0.066 0.000 0.253 164 G HA3 -0.242 3.758 3.960 0.066 0.000 0.253 164 G C -0.107 174.855 174.900 0.103 0.000 0.979 164 G CA -0.126 44.525 45.100 -0.748 0.000 0.641 164 G HN 0.622 nan 8.290 nan 0.000 0.530 165 N N 0.071 118.839 118.700 0.115 0.000 2.492 165 N HA 0.452 5.232 4.740 0.066 0.000 0.260 165 N C 0.024 175.524 175.510 -0.017 0.000 1.215 165 N CA -0.217 52.907 53.050 0.123 0.000 0.923 165 N CB 1.371 39.836 38.487 -0.036 0.000 1.092 165 N HN 0.414 nan 8.380 nan 0.000 0.448 166 L N 3.054 124.011 121.223 -0.444 0.000 2.275 166 L HA 0.408 4.788 4.340 0.066 0.000 0.288 166 L C -1.463 175.228 176.870 -0.298 0.000 1.046 166 L CA -0.420 54.056 54.840 -0.606 0.000 0.805 166 L CB 0.155 41.288 42.059 -1.543 0.000 1.193 166 L HN 0.359 nan 8.230 nan 0.000 0.426 167 Y N 5.455 125.738 120.300 -0.027 0.000 2.364 167 Y HA 0.601 5.193 4.550 0.070 0.000 0.340 167 Y C -0.181 175.853 175.900 0.224 0.000 0.975 167 Y CA -0.667 57.567 58.100 0.224 0.000 1.089 167 Y CB 1.633 40.351 38.460 0.431 0.000 1.192 167 Y HN 0.401 nan 8.280 nan 0.000 0.454 168 I N 2.702 123.503 120.570 0.385 0.000 2.382 168 I HA 0.333 4.543 4.170 0.066 0.000 0.286 168 I C 0.718 176.977 176.117 0.236 0.000 1.002 168 I CA -0.599 60.866 61.300 0.276 0.000 1.135 168 I CB 2.008 40.078 38.000 0.116 0.000 1.288 168 I HN 0.876 nan 8.210 nan 0.000 0.448 169 A N 5.751 128.825 122.820 0.423 0.000 1.972 169 A HA -0.098 4.261 4.320 0.066 0.000 0.219 169 A C 1.037 178.632 177.584 0.017 0.000 1.169 169 A CA 1.395 53.579 52.037 0.245 0.000 0.635 169 A CB 0.026 19.102 19.000 0.127 0.000 0.810 169 A HN 0.717 nan 8.150 nan 0.000 0.446 170 K N 0.380 120.795 120.400 0.026 0.000 2.651 170 K HA 0.257 4.617 4.320 0.066 0.000 0.259 170 K C -0.810 175.814 176.600 0.041 0.000 1.017 170 K CA -0.045 56.260 56.287 0.031 0.000 0.897 170 K CB 0.947 33.459 32.500 0.022 0.000 1.262 170 K HN 0.189 nan 8.250 nan 0.000 0.460 171 T N 1.085 115.655 114.554 0.027 0.000 2.919 171 T HA 0.304 4.693 4.350 0.066 0.000 0.302 171 T C -0.148 174.581 174.700 0.049 0.000 1.031 171 T CA -0.323 61.797 62.100 0.033 0.000 1.127 171 T CB 1.013 69.881 68.868 -0.001 0.000 0.952 171 T HN 0.610 nan 8.240 nan 0.000 0.540 172 E N 0.369 120.603 120.200 0.055 0.000 2.416 172 E HA 0.563 4.952 4.350 0.066 0.000 0.273 172 E C 1.022 177.652 176.600 0.049 0.000 0.935 172 E CA -1.199 55.230 56.400 0.049 0.000 0.784 172 E CB 1.652 31.383 29.700 0.051 0.000 1.301 172 E HN 0.586 nan 8.360 nan 0.000 0.454 173 A N 1.019 123.861 122.820 0.037 0.000 1.997 173 A HA -0.238 4.121 4.320 0.066 0.000 0.221 173 A C 2.038 179.649 177.584 0.046 0.000 1.172 173 A CA 2.442 54.499 52.037 0.034 0.000 0.645 173 A CB -0.892 18.121 19.000 0.022 0.000 0.813 173 A HN 0.575 nan 8.150 nan 0.000 0.454 174 S N -0.370 115.359 115.700 0.049 0.000 2.507 174 S HA -0.115 4.394 4.470 0.066 0.000 0.235 174 S C 0.963 175.611 174.600 0.080 0.000 0.988 174 S CA 1.163 59.394 58.200 0.050 0.000 0.944 174 S CB -0.342 62.884 63.200 0.043 0.000 0.762 174 S HN 0.540 nan 8.310 nan 0.000 0.526 175 D N 1.348 121.817 120.400 0.115 0.000 2.347 175 D HA 0.169 4.848 4.640 0.066 0.000 0.215 175 D C 0.456 176.907 176.300 0.252 0.000 0.976 175 D CA 0.093 54.217 54.000 0.208 0.000 0.884 175 D CB -0.240 40.682 40.800 0.203 0.000 0.915 175 D HN 0.442 nan 8.370 nan 0.000 0.526 176 L N 0.745 122.059 121.223 0.152 0.000 2.559 176 L HA 0.256 4.636 4.340 0.066 0.000 0.274 176 L C 1.257 178.207 176.870 0.134 0.000 1.205 176 L CA 0.424 55.349 54.840 0.142 0.000 0.907 176 L CB 0.219 42.323 42.059 0.075 0.000 1.153 176 L HN 0.076 nan 8.230 nan 0.000 0.490 177 G N 3.401 112.312 108.800 0.185 0.000 2.345 177 G HA2 0.039 4.038 3.960 0.066 0.000 0.285 177 G HA3 0.039 4.038 3.960 0.066 0.000 0.285 177 G C -1.796 173.201 174.900 0.162 0.000 1.297 177 G CA -0.841 44.305 45.100 0.076 0.000 0.875 177 G HN 0.452 nan 8.290 nan 0.000 0.506 178 N N -0.360 118.349 118.700 0.015 0.000 2.361 178 N HA 0.642 5.422 4.740 0.066 0.000 0.302 178 N C -1.694 173.899 175.510 0.137 0.000 1.074 178 N CA -0.222 52.950 53.050 0.203 0.000 0.850 178 N CB 1.884 40.464 38.487 0.155 0.000 1.228 178 N HN 0.404 nan 8.380 nan 0.000 0.491 179 Y N -0.276 120.177 120.300 0.254 0.000 2.376 179 Y HA 0.414 5.002 4.550 0.064 0.000 0.340 179 Y C 0.404 176.273 175.900 -0.050 0.000 0.965 179 Y CA -0.689 57.477 58.100 0.111 0.000 1.078 179 Y CB 1.954 40.225 38.460 -0.316 0.000 1.193 179 Y HN 0.369 nan 8.280 nan 0.000 0.452 180 S N 2.050 117.562 115.700 -0.314 0.000 2.526 180 S HA 0.475 4.985 4.470 0.066 0.000 0.293 180 S C -1.168 172.784 174.600 -1.080 0.000 1.092 180 S CA -0.609 57.037 58.200 -0.924 0.000 0.980 180 S CB 0.914 62.988 63.200 -1.876 0.000 1.048 180 S HN 0.862 nan 8.310 nan 0.000 0.483 181 c N 5.950 123.653 118.600 -1.495 0.000 2.415 181 c HA 0.634 5.243 4.570 0.066 0.000 0.369 181 c C -0.358 173.357 174.090 -0.625 0.000 1.279 181 c CA -0.584 54.779 56.329 -1.610 0.000 1.886 181 c CB -1.524 40.255 42.510 -1.218 0.000 2.468 181 c HN 0.767 nan 8.230 nan 0.000 0.553 182 F N 5.821 125.524 119.950 -0.412 0.000 2.388 182 F HA 0.638 5.203 4.527 0.063 0.000 0.358 182 F C 0.162 176.012 175.800 0.083 0.000 1.122 182 F CA -0.239 57.755 58.000 -0.009 0.000 1.056 182 F CB 0.781 39.851 39.000 0.116 0.000 1.155 182 F HN 0.772 nan 8.300 nan 0.000 0.461 183 A N 4.211 126.918 122.820 -0.188 0.000 2.342 183 A HA 0.763 5.122 4.320 0.066 0.000 0.323 183 A C -0.832 176.496 177.584 -0.428 0.000 1.125 183 A CA -0.511 51.350 52.037 -0.293 0.000 0.785 183 A CB 1.142 19.988 19.000 -0.256 0.000 1.221 183 A HN 0.660 nan 8.150 nan 0.000 0.463 184 T N 1.382 115.716 114.554 -0.367 0.000 2.848 184 T HA 0.547 4.937 4.350 0.066 0.000 0.285 184 T C -0.298 174.257 174.700 -0.242 0.000 0.995 184 T CA -0.332 61.619 62.100 -0.250 0.000 0.970 184 T CB 1.459 70.284 68.868 -0.071 0.000 0.976 184 T HN 0.716 nan 8.240 nan 0.000 0.441 185 S N 2.071 117.659 115.700 -0.187 0.000 2.449 185 S HA 0.447 4.957 4.470 0.066 0.000 0.310 185 S C -1.140 173.439 174.600 -0.036 0.000 1.096 185 S CA -0.651 57.464 58.200 -0.142 0.000 1.095 185 S CB 0.356 63.464 63.200 -0.153 0.000 1.007 185 S HN 0.847 nan 8.310 nan 0.000 0.474 186 H N 4.710 123.697 119.070 -0.138 0.000 2.727 186 H HA 0.591 5.187 4.556 0.066 0.000 0.330 186 H C -1.183 174.074 175.328 -0.119 0.000 0.986 186 H CA -0.857 55.123 56.048 -0.113 0.000 1.251 186 H CB 0.658 30.354 29.762 -0.109 0.000 1.493 186 H HN 0.555 nan 8.280 nan 0.000 0.515 187 I N 6.180 126.842 120.570 0.153 0.000 2.478 187 I HA 0.114 4.324 4.170 0.066 0.000 0.287 187 I C -0.246 175.895 176.117 0.039 0.000 1.042 187 I CA -0.566 60.733 61.300 -0.001 0.000 1.067 187 I CB 1.648 39.631 38.000 -0.028 0.000 1.233 187 I HN 0.846 nan 8.210 nan 0.000 0.431 188 D N 3.901 124.258 120.400 -0.071 0.000 3.996 188 D HA -0.304 4.375 4.640 0.066 0.000 0.140 188 D C 0.473 176.727 176.300 -0.077 0.000 0.829 188 D CA 2.092 56.053 54.000 -0.064 0.000 1.111 188 D CB -0.586 40.275 40.800 0.100 0.000 0.516 188 D HN 0.483 nan 8.370 nan 0.000 0.517 189 F N 0.744 120.746 119.950 0.087 0.000 2.695 189 F HA 0.375 4.945 4.527 0.071 0.000 0.303 189 F C 0.969 176.797 175.800 0.047 0.000 1.091 189 F CA -0.072 57.990 58.000 0.103 0.000 1.300 189 F CB 0.282 39.307 39.000 0.041 0.000 1.071 189 F HN 0.024 nan 8.300 nan 0.000 0.578 190 I N 0.344 121.026 120.570 0.186 0.000 2.342 190 I HA 0.258 4.468 4.170 0.066 0.000 0.291 190 I C -0.027 176.089 176.117 -0.001 0.000 1.010 190 I CA -0.062 61.279 61.300 0.068 0.000 1.308 190 I CB 1.086 39.106 38.000 0.035 0.000 1.400 190 I HN -0.169 nan 8.210 nan 0.000 0.488 191 T N 6.098 120.600 114.554 -0.087 0.000 2.824 191 T HA 0.404 4.794 4.350 0.066 0.000 0.282 191 T C -0.580 174.073 174.700 -0.078 0.000 0.993 191 T CA -0.815 61.201 62.100 -0.139 0.000 0.967 191 T CB 1.735 70.451 68.868 -0.253 0.000 0.960 191 T HN 0.525 nan 8.240 nan 0.000 0.441 192 K N 1.958 122.309 120.400 -0.082 0.000 2.507 192 K HA 0.644 5.003 4.320 0.066 0.000 0.251 192 K C -1.232 175.286 176.600 -0.136 0.000 0.943 192 K CA -0.505 55.729 56.287 -0.088 0.000 0.794 192 K CB 1.326 33.777 32.500 -0.082 0.000 1.188 192 K HN 0.574 nan 8.250 nan 0.000 0.428 193 S N 1.804 117.409 115.700 -0.159 0.000 2.536 193 S HA 0.648 5.157 4.470 0.066 0.000 0.298 193 S C -1.125 173.265 174.600 -0.349 0.000 1.083 193 S CA -0.773 57.230 58.200 -0.330 0.000 0.995 193 S CB 1.779 64.734 63.200 -0.408 0.000 1.058 193 S HN 0.498 nan 8.310 nan 0.000 0.488 194 V N 0.327 119.998 119.914 -0.404 0.000 2.925 194 V HA 0.944 5.104 4.120 0.066 0.000 0.311 194 V C -1.274 174.750 176.094 -0.116 0.000 1.104 194 V CA -1.201 60.944 62.300 -0.257 0.000 0.954 194 V CB 1.246 32.996 31.823 -0.122 0.000 1.022 194 V HN 0.848 nan 8.190 nan 0.000 0.427 195 F N 1.017 120.875 119.950 -0.154 0.000 2.588 195 F HA 0.946 5.512 4.527 0.065 0.000 0.314 195 F C 0.187 175.649 175.800 -0.562 0.000 1.069 195 F CA -0.538 57.271 58.000 -0.319 0.000 0.931 195 F CB 1.332 40.227 39.000 -0.176 0.000 1.260 195 F HN 0.830 nan 8.300 nan 0.000 0.465 196 S N 0.838 115.947 115.700 -0.985 0.000 2.655 196 S HA 0.464 4.973 4.470 0.066 0.000 0.265 196 S C -0.222 174.131 174.600 -0.412 0.000 1.240 196 S CA -0.922 56.690 58.200 -0.980 0.000 0.986 196 S CB 0.848 63.223 63.200 -1.375 0.000 0.985 196 S HN 0.759 nan 8.310 nan 0.000 0.562 197 K N -0.283 119.990 120.400 -0.212 0.000 2.187 197 K HA 0.284 4.643 4.320 0.066 0.000 0.247 197 K C -0.890 175.662 176.600 -0.079 0.000 1.019 197 K CA -0.041 56.254 56.287 0.014 0.000 0.893 197 K CB 0.117 32.664 32.500 0.079 0.000 1.025 197 K HN 0.500 nan 8.250 nan 0.000 0.500 198 F N 0.468 120.440 119.950 0.036 0.000 2.394 198 F HA 0.147 4.714 4.527 0.066 0.000 0.340 198 F C 0.740 176.608 175.800 0.114 0.000 1.105 198 F CA -0.540 57.497 58.000 0.062 0.000 1.124 198 F CB 1.361 40.380 39.000 0.033 0.000 1.145 198 F HN 0.348 nan 8.300 nan 0.000 0.505 199 S N 2.514 118.413 115.700 0.332 0.000 2.475 199 S HA 0.387 4.897 4.470 0.066 0.000 0.298 199 S C -0.729 174.095 174.600 0.373 0.000 1.119 199 S CA -0.988 57.402 58.200 0.316 0.000 1.085 199 S CB 1.596 64.997 63.200 0.335 0.000 1.028 199 S HN 0.715 nan 8.310 nan 0.000 0.489 200 Q N 1.886 121.853 119.800 0.279 0.000 2.288 200 Q HA 0.428 4.807 4.340 0.066 0.000 0.258 200 Q C -1.287 174.874 176.000 0.268 0.000 0.957 200 Q CA -0.783 55.178 55.803 0.263 0.000 0.919 200 Q CB 0.806 29.641 28.738 0.161 0.000 1.185 200 Q HN 0.753 nan 8.270 nan 0.000 0.408 201 L N 4.056 125.476 121.223 0.328 0.000 2.272 201 L HA 0.469 4.848 4.340 0.066 0.000 0.289 201 L C -0.999 175.961 176.870 0.149 0.000 1.032 201 L CA 0.161 55.147 54.840 0.242 0.000 0.810 201 L CB 1.532 43.783 42.059 0.321 0.000 1.205 201 L HN 0.724 nan 8.230 nan 0.000 0.422 202 S N 5.094 120.833 115.700 0.064 0.000 2.600 202 S HA 0.863 5.373 4.470 0.066 0.000 0.300 202 S C -0.787 173.800 174.600 -0.021 0.000 1.087 202 S CA -0.912 57.305 58.200 0.027 0.000 0.965 202 S CB 1.553 64.761 63.200 0.012 0.000 1.089 202 S HN 0.581 nan 8.310 nan 0.000 0.496 203 L N 1.462 122.666 121.223 -0.033 0.000 2.386 203 L HA 0.783 5.162 4.340 0.066 0.000 0.271 203 L C 0.328 177.142 176.870 -0.094 0.000 0.993 203 L CA -1.040 53.754 54.840 -0.075 0.000 0.819 203 L CB 1.935 43.965 42.059 -0.049 0.000 1.294 203 L HN 0.967 nan 8.230 nan 0.000 0.414 204 A N 1.971 124.699 122.820 -0.153 0.000 2.272 204 A HA 0.782 5.142 4.320 0.066 0.000 0.275 204 A C 0.400 177.905 177.584 -0.131 0.000 1.096 204 A CA -0.119 51.827 52.037 -0.152 0.000 0.822 204 A CB 0.593 19.460 19.000 -0.220 0.000 1.088 204 A HN 0.841 nan 8.150 nan 0.000 0.495 205 A N 0.348 123.107 122.820 -0.103 0.000 2.598 205 A HA 0.256 4.615 4.320 0.066 0.000 0.239 205 A C 0.648 178.185 177.584 -0.078 0.000 1.032 205 A CA 0.662 52.656 52.037 -0.071 0.000 0.760 205 A CB -0.440 18.527 19.000 -0.055 0.000 0.946 205 A HN 0.884 nan 8.150 nan 0.000 0.512 206 E N 1.539 121.713 120.200 -0.044 0.000 2.437 206 E HA 0.026 4.415 4.350 0.066 0.000 0.263 206 E C -0.745 175.862 176.600 0.011 0.000 1.030 206 E CA -0.090 56.299 56.400 -0.018 0.000 0.934 206 E CB 0.472 30.175 29.700 0.005 0.000 0.943 206 E HN 0.577 nan 8.360 nan 0.000 0.444 207 D N 2.944 123.378 120.400 0.056 0.000 2.441 207 D HA 0.272 4.952 4.640 0.066 0.000 0.231 207 D C -0.222 176.153 176.300 0.125 0.000 1.073 207 D CA -0.403 53.663 54.000 0.111 0.000 0.850 207 D CB 1.304 42.232 40.800 0.212 0.000 1.062 207 D HN 0.444 nan 8.370 nan 0.000 0.524 208 A N 4.579 127.453 122.820 0.090 0.000 2.251 208 A HA 0.111 4.470 4.320 0.066 0.000 0.209 208 A C 1.040 178.679 177.584 0.093 0.000 1.187 208 A CA -0.051 52.036 52.037 0.082 0.000 0.823 208 A CB -0.024 19.007 19.000 0.051 0.000 0.846 208 A HN 0.486 nan 8.150 nan 0.000 0.486 209 R N 1.032 121.601 120.500 0.115 0.000 2.491 209 R HA 0.242 4.622 4.340 0.066 0.000 0.283 209 R C -0.252 176.151 176.300 0.172 0.000 1.072 209 R CA 0.033 56.203 56.100 0.116 0.000 1.048 209 R CB 0.409 30.773 30.300 0.106 0.000 0.983 209 R HN 0.538 nan 8.270 nan 0.000 0.450 210 Q N 2.059 121.924 119.800 0.108 0.000 2.368 210 Q HA 0.239 4.618 4.340 0.066 0.000 0.237 210 Q C -0.979 175.112 176.000 0.152 0.000 0.987 210 Q CA -0.133 55.707 55.803 0.061 0.000 0.896 210 Q CB 0.995 29.725 28.738 -0.014 0.000 1.241 210 Q HN 0.563 nan 8.270 nan 0.000 0.485 211 Y N -2.589 117.699 120.300 -0.020 0.000 2.552 211 Y HA 0.703 5.292 4.550 0.066 0.000 0.337 211 Y C -1.010 174.866 175.900 -0.040 0.000 1.094 211 Y CA -1.597 56.482 58.100 -0.034 0.000 1.028 211 Y CB 0.571 39.002 38.460 -0.049 0.000 1.321 211 Y HN 0.668 nan 8.280 nan 0.000 0.456 212 A N 3.718 126.584 122.820 0.076 0.000 2.466 212 A HA 0.490 4.849 4.320 0.066 0.000 0.238 212 A C -2.362 175.224 177.584 0.003 0.000 1.074 212 A CA -1.248 50.785 52.037 -0.006 0.000 0.774 212 A CB -0.562 18.441 19.000 0.006 0.000 1.015 212 A HN 0.601 nan 8.150 nan 0.000 0.498 213 P HA 0.195 nan 4.420 nan 0.000 0.272 213 P C -0.515 176.760 177.300 -0.042 0.000 1.223 213 P CA -0.034 63.023 63.100 -0.072 0.000 0.784 213 P CB 1.171 32.788 31.700 -0.138 0.000 0.923 214 S N 2.193 117.866 115.700 -0.045 0.000 2.733 214 S HA 0.420 4.929 4.470 0.066 0.000 0.294 214 S C -0.312 174.172 174.600 -0.194 0.000 1.149 214 S CA -0.785 57.359 58.200 -0.093 0.000 1.034 214 S CB -0.149 63.013 63.200 -0.064 0.000 1.015 214 S HN 0.226 nan 8.310 nan 0.000 0.486 215 I N 5.708 126.154 120.570 -0.207 0.000 2.587 215 I HA 0.152 4.362 4.170 0.066 0.000 0.284 215 I C 1.014 176.945 176.117 -0.310 0.000 1.134 215 I CA -0.133 61.007 61.300 -0.268 0.000 1.410 215 I CB 0.645 38.509 38.000 -0.227 0.000 1.392 215 I HN 0.592 nan 8.210 nan 0.000 0.545 216 K N 4.965 125.145 120.400 -0.368 0.000 2.286 216 K HA 0.293 4.653 4.320 0.066 0.000 0.203 216 K C 0.473 176.936 176.600 -0.228 0.000 1.078 216 K CA 0.324 56.411 56.287 -0.334 0.000 0.957 216 K CB 0.106 32.301 32.500 -0.509 0.000 1.018 216 K HN 0.596 nan 8.250 nan 0.000 0.484 217 A N 2.586 125.197 122.820 -0.348 0.000 2.276 217 A HA 0.458 4.817 4.320 0.066 0.000 0.300 217 A C -0.241 177.211 177.584 -0.220 0.000 1.235 217 A CA -0.178 51.673 52.037 -0.310 0.000 0.867 217 A CB 0.383 19.041 19.000 -0.569 0.000 1.137 217 A HN 0.092 nan 8.150 nan 0.000 0.527 218 K N 0.660 120.944 120.400 -0.194 0.000 2.261 218 K HA 0.732 5.092 4.320 0.066 0.000 0.242 218 K C -0.918 175.698 176.600 0.027 0.000 1.083 218 K CA -0.566 55.543 56.287 -0.297 0.000 0.880 218 K CB 1.589 33.496 32.500 -0.988 0.000 1.353 218 K HN 0.696 nan 8.250 nan 0.000 0.486 219 F N -1.145 118.833 119.950 0.046 0.000 2.594 219 F HA 0.635 5.224 4.527 0.102 0.000 0.335 219 F C -2.608 173.342 175.800 0.249 0.000 1.058 219 F CA -3.011 55.107 58.000 0.197 0.000 0.981 219 F CB -0.147 39.026 39.000 0.289 0.000 1.289 219 F HN 0.177 nan 8.300 nan 0.000 0.490 220 P HA 0.116 nan 4.420 nan 0.000 0.268 220 P C 0.165 177.569 177.300 0.173 0.000 1.208 220 P CA 0.320 63.544 63.100 0.208 0.000 0.777 220 P CB 0.868 32.697 31.700 0.215 0.000 0.875 221 A N 2.082 124.972 122.820 0.117 0.000 1.972 221 A HA -0.085 4.274 4.320 0.066 0.000 0.219 221 A C 0.583 178.215 177.584 0.079 0.000 1.169 221 A CA 1.538 53.610 52.037 0.059 0.000 0.635 221 A CB -0.374 18.659 19.000 0.055 0.000 0.810 221 A HN 0.540 nan 8.150 nan 0.000 0.446 222 D N -0.791 119.674 120.400 0.109 0.000 2.788 222 D HA 0.370 5.049 4.640 0.066 0.000 0.247 222 D C -1.365 174.979 176.300 0.072 0.000 1.236 222 D CA 0.014 54.046 54.000 0.054 0.000 0.898 222 D CB 1.712 42.554 40.800 0.070 0.000 1.401 222 D HN -0.037 nan 8.370 nan 0.000 0.549 223 T N 2.165 116.706 114.554 -0.022 0.000 2.792 223 T HA 0.351 4.740 4.350 0.066 0.000 0.280 223 T C -0.644 173.957 174.700 -0.165 0.000 0.990 223 T CA -0.410 61.698 62.100 0.014 0.000 0.960 223 T CB 0.574 69.465 68.868 0.038 0.000 0.939 223 T HN 0.106 nan 8.240 nan 0.000 0.439 224 Y N 1.809 122.090 120.300 -0.031 0.000 2.328 224 Y HA 0.641 5.231 4.550 0.068 0.000 0.337 224 Y C 0.408 176.243 175.900 -0.107 0.000 1.008 224 Y CA -0.725 57.306 58.100 -0.116 0.000 1.129 224 Y CB 1.327 39.710 38.460 -0.129 0.000 1.185 224 Y HN 0.787 nan 8.280 nan 0.000 0.476 225 A N 3.842 126.639 122.820 -0.039 0.000 2.469 225 A HA 0.861 5.221 4.320 0.066 0.000 0.299 225 A C -1.504 176.017 177.584 -0.105 0.000 1.098 225 A CA -0.854 51.145 52.037 -0.064 0.000 0.737 225 A CB 1.253 20.203 19.000 -0.084 0.000 1.312 225 A HN 0.737 nan 8.150 nan 0.000 0.414 226 L N 1.145 122.295 121.223 -0.121 0.000 2.334 226 L HA 0.478 4.858 4.340 0.066 0.000 0.275 226 L C 0.863 177.638 176.870 -0.158 0.000 1.036 226 L CA -0.809 53.943 54.840 -0.147 0.000 0.807 226 L CB 1.784 43.757 42.059 -0.144 0.000 1.231 226 L HN 0.912 nan 8.230 nan 0.000 0.438 227 T N -1.136 113.286 114.554 -0.220 0.000 2.933 227 T HA 0.283 4.673 4.350 0.066 0.000 0.306 227 T C 1.160 175.757 174.700 -0.172 0.000 1.045 227 T CA 0.241 62.174 62.100 -0.279 0.000 1.143 227 T CB 0.964 69.576 68.868 -0.426 0.000 1.003 227 T HN 1.032 nan 8.240 nan 0.000 0.540 228 G N 1.596 110.306 108.800 -0.149 0.000 2.241 228 G HA2 -0.268 3.732 3.960 0.066 0.000 0.244 228 G HA3 -0.268 3.732 3.960 0.066 0.000 0.244 228 G C 0.024 174.872 174.900 -0.087 0.000 0.998 228 G CA 0.310 45.349 45.100 -0.102 0.000 0.621 228 G HN 1.098 nan 8.290 nan 0.000 0.519 229 Q N 0.220 119.964 119.800 -0.093 0.000 2.382 229 Q HA 0.650 5.030 4.340 0.066 0.000 0.229 229 Q C 0.315 176.267 176.000 -0.080 0.000 1.006 229 Q CA -0.538 55.218 55.803 -0.079 0.000 0.916 229 Q CB 0.545 29.236 28.738 -0.077 0.000 1.235 229 Q HN 0.467 nan 8.270 nan 0.000 0.512 230 M N 2.630 122.187 119.600 -0.071 0.000 2.336 230 M HA 0.438 4.957 4.480 0.066 0.000 0.342 230 M C -1.711 174.547 176.300 -0.068 0.000 1.128 230 M CA -0.727 54.531 55.300 -0.071 0.000 1.016 230 M CB 1.497 34.057 32.600 -0.066 0.000 1.665 230 M HN 0.429 nan 8.290 nan 0.000 0.445 231 V N 3.421 123.283 119.914 -0.087 0.000 2.540 231 V HA 0.565 4.724 4.120 0.066 0.000 0.302 231 V C -0.503 175.516 176.094 -0.125 0.000 1.035 231 V CA -0.539 61.694 62.300 -0.112 0.000 0.873 231 V CB 2.185 33.903 31.823 -0.175 0.000 0.992 231 V HN 0.912 nan 8.190 nan 0.000 0.428 232 T N 6.129 120.619 114.554 -0.105 0.000 2.841 232 T HA 0.683 5.072 4.350 0.066 0.000 0.285 232 T C -0.640 173.929 174.700 -0.218 0.000 0.991 232 T CA -0.339 61.670 62.100 -0.152 0.000 0.966 232 T CB 1.061 69.952 68.868 0.038 0.000 0.962 232 T HN 0.354 nan 8.240 nan 0.000 0.438 233 L N 2.798 123.763 121.223 -0.430 0.000 2.342 233 L HA 0.634 5.014 4.340 0.066 0.000 0.271 233 L C 0.122 176.888 176.870 -0.173 0.000 1.008 233 L CA -0.990 53.628 54.840 -0.371 0.000 0.818 233 L CB 1.975 43.534 42.059 -0.834 0.000 1.296 233 L HN 0.568 nan 8.230 nan 0.000 0.427 234 E N 0.998 121.334 120.200 0.227 0.000 2.244 234 E HA 0.596 4.985 4.350 0.066 0.000 0.266 234 E C -1.478 175.408 176.600 0.478 0.000 0.914 234 E CA -0.699 55.918 56.400 0.362 0.000 0.794 234 E CB 2.886 32.805 29.700 0.365 0.000 1.210 234 E HN 0.451 nan 8.360 nan 0.000 0.414 235 c N 2.926 121.666 118.600 0.232 0.000 2.832 235 c HA 0.627 5.237 4.570 0.066 0.000 0.383 235 c C -2.020 171.933 174.090 -0.227 0.000 1.046 235 c CA -0.585 55.736 56.329 -0.012 0.000 1.242 235 c CB -0.104 42.291 42.510 -0.190 0.000 1.693 235 c HN 0.771 nan 8.230 nan 0.000 0.497 236 F N 4.460 124.104 119.950 -0.510 0.000 2.596 236 F HA 0.791 5.354 4.527 0.060 0.000 0.311 236 F C -0.277 175.307 175.800 -0.361 0.000 1.116 236 F CA 0.212 57.885 58.000 -0.545 0.000 0.957 236 F CB 1.800 40.279 39.000 -0.869 0.000 1.250 236 F HN 0.941 nan 8.300 nan 0.000 0.444 237 A N 5.033 127.331 122.820 -0.870 0.000 2.384 237 A HA 0.779 5.139 4.320 0.066 0.000 0.312 237 A C -1.577 175.839 177.584 -0.280 0.000 1.113 237 A CA -0.627 51.109 52.037 -0.501 0.000 0.779 237 A CB 0.982 19.758 19.000 -0.373 0.000 1.307 237 A HN 0.707 nan 8.150 nan 0.000 0.436 238 F N 0.206 120.052 119.950 -0.175 0.000 2.399 238 F HA 0.639 5.205 4.527 0.065 0.000 0.328 238 F C 1.074 176.830 175.800 -0.073 0.000 1.084 238 F CA 0.099 58.082 58.000 -0.028 0.000 1.053 238 F CB 2.292 41.364 39.000 0.120 0.000 1.209 238 F HN 0.874 nan 8.300 nan 0.000 0.502 239 G N 1.455 110.274 108.800 0.031 0.000 2.384 239 G HA2 0.121 4.121 3.960 0.066 0.000 0.300 239 G HA3 0.121 4.121 3.960 0.066 0.000 0.300 239 G C -2.465 172.029 174.900 -0.677 0.000 1.582 239 G CA -0.989 43.839 45.100 -0.454 0.000 0.875 239 G HN 0.743 nan 8.290 nan 0.000 0.628 240 N N 1.582 119.658 118.700 -1.040 0.000 2.519 240 N HA 0.580 5.359 4.740 0.066 0.000 0.286 240 N C -2.880 172.411 175.510 -0.366 0.000 1.079 240 N CA -1.533 51.172 53.050 -0.575 0.000 0.878 240 N CB 2.967 41.155 38.487 -0.499 0.000 1.375 240 N HN 0.215 nan 8.380 nan 0.000 0.514 241 P HA -0.020 nan 4.420 nan 0.000 0.271 241 P C -0.415 176.776 177.300 -0.182 0.000 1.244 241 P CA -0.364 62.639 63.100 -0.160 0.000 0.793 241 P CB 0.670 32.308 31.700 -0.103 0.000 0.984 242 V N 3.535 123.376 119.914 -0.121 0.000 2.584 242 V HA -0.008 4.151 4.120 0.066 0.000 0.303 242 V C -1.479 174.534 176.094 -0.136 0.000 1.035 242 V CA -0.385 61.850 62.300 -0.107 0.000 1.172 242 V CB -0.743 31.061 31.823 -0.032 0.000 0.896 242 V HN 0.627 nan 8.190 nan 0.000 0.486 243 P HA 0.220 nan 4.420 nan 0.000 0.274 243 P C -0.862 176.332 177.300 -0.176 0.000 1.246 243 P CA -0.496 62.487 63.100 -0.194 0.000 0.795 243 P CB 0.816 32.373 31.700 -0.237 0.000 1.006 244 Q N 0.574 120.276 119.800 -0.164 0.000 2.282 244 Q HA 0.506 4.886 4.340 0.066 0.000 0.260 244 Q C -0.381 175.508 176.000 -0.185 0.000 0.964 244 Q CA -0.824 54.892 55.803 -0.146 0.000 0.880 244 Q CB 1.525 30.182 28.738 -0.135 0.000 1.286 244 Q HN 0.353 nan 8.270 nan 0.000 0.445 245 I N 2.170 122.644 120.570 -0.160 0.000 2.460 245 I HA 0.435 4.644 4.170 0.066 0.000 0.298 245 I C -0.172 175.841 176.117 -0.174 0.000 0.989 245 I CA -0.418 60.763 61.300 -0.200 0.000 1.173 245 I CB 1.331 39.236 38.000 -0.159 0.000 1.338 245 I HN 0.512 nan 8.210 nan 0.000 0.456 246 K N 4.339 124.586 120.400 -0.255 0.000 2.469 246 K HA 0.521 4.880 4.320 0.066 0.000 0.254 246 K C -1.816 174.776 176.600 -0.013 0.000 0.939 246 K CA -0.603 55.584 56.287 -0.167 0.000 0.812 246 K CB 2.717 34.851 32.500 -0.610 0.000 1.301 246 K HN 0.360 nan 8.250 nan 0.000 0.433 247 W N 1.873 123.309 121.300 0.227 0.000 2.781 247 W HA 0.536 5.302 4.660 0.178 0.000 0.345 247 W C -0.256 176.497 176.519 0.391 0.000 1.085 247 W CA -0.511 56.997 57.345 0.272 0.000 1.198 247 W CB 1.635 31.177 29.460 0.136 0.000 1.423 247 W HN 0.563 nan 8.180 nan 0.000 0.532 248 R N 0.902 121.705 120.500 0.506 0.000 2.692 248 R HA 0.616 4.995 4.340 0.066 0.000 0.269 248 R C -1.613 174.742 176.300 0.092 0.000 1.030 248 R CA -1.267 54.951 56.100 0.198 0.000 0.882 248 R CB 1.877 32.113 30.300 -0.107 0.000 1.250 248 R HN 0.391 nan 8.270 nan 0.000 0.465 249 K N 2.650 122.982 120.400 -0.113 0.000 2.185 249 K HA 0.367 4.727 4.320 0.066 0.000 0.269 249 K C -0.657 175.767 176.600 -0.294 0.000 0.987 249 K CA -0.713 55.316 56.287 -0.430 0.000 0.865 249 K CB 1.153 33.302 32.500 -0.586 0.000 1.090 249 K HN 0.573 nan 8.250 nan 0.000 0.450 250 L N 4.292 125.349 121.223 -0.277 0.000 2.416 250 L HA 0.175 4.554 4.340 0.066 0.000 0.272 250 L C 0.030 176.795 176.870 -0.175 0.000 1.161 250 L CA 0.100 54.829 54.840 -0.184 0.000 0.845 250 L CB 0.407 42.385 42.059 -0.135 0.000 1.119 250 L HN 0.867 nan 8.230 nan 0.000 0.464 251 D N 1.167 121.484 120.400 -0.138 0.000 2.665 251 D HA 0.200 4.880 4.640 0.066 0.000 0.287 251 D C 0.595 176.842 176.300 -0.089 0.000 1.266 251 D CA -0.230 53.703 54.000 -0.111 0.000 0.830 251 D CB 0.957 41.689 40.800 -0.113 0.000 1.356 251 D HN 0.365 nan 8.370 nan 0.000 0.437 252 G N -0.330 108.428 108.800 -0.070 0.000 2.422 252 G HA2 -0.077 3.922 3.960 0.066 0.000 0.218 252 G HA3 -0.077 3.922 3.960 0.066 0.000 0.218 252 G C 0.477 175.340 174.900 -0.062 0.000 1.146 252 G CA 0.697 45.763 45.100 -0.058 0.000 0.769 252 G HN 0.489 nan 8.290 nan 0.000 0.547 253 S N 0.870 116.529 115.700 -0.068 0.000 2.593 253 S HA 0.091 4.601 4.470 0.066 0.000 0.300 253 S C 1.146 175.697 174.600 -0.082 0.000 1.267 253 S CA 0.279 58.437 58.200 -0.070 0.000 1.065 253 S CB 0.745 63.899 63.200 -0.077 0.000 0.807 253 S HN 0.679 nan 8.310 nan 0.000 0.499 254 Q N 0.799 120.557 119.800 -0.070 0.000 2.211 254 Q HA 0.136 4.515 4.340 0.066 0.000 0.231 254 Q C 0.202 176.155 176.000 -0.078 0.000 0.865 254 Q CA -0.394 55.366 55.803 -0.071 0.000 0.997 254 Q CB -0.214 28.493 28.738 -0.051 0.000 1.101 254 Q HN 0.632 nan 8.270 nan 0.000 0.468 255 T N -2.368 112.129 114.554 -0.094 0.000 2.895 255 T HA 0.351 4.741 4.350 0.066 0.000 0.283 255 T C -0.150 174.452 174.700 -0.163 0.000 1.014 255 T CA -0.690 61.352 62.100 -0.097 0.000 1.037 255 T CB 1.917 70.741 68.868 -0.074 0.000 1.006 255 T HN 0.118 nan 8.240 nan 0.000 0.468 256 S N 2.011 117.613 115.700 -0.165 0.000 2.498 256 S HA 0.258 4.768 4.470 0.066 0.000 0.281 256 S C -0.503 173.860 174.600 -0.394 0.000 1.265 256 S CA -0.264 57.749 58.200 -0.312 0.000 1.071 256 S CB -0.736 62.395 63.200 -0.115 0.000 0.894 256 S HN 0.678 nan 8.310 nan 0.000 0.491 257 K N 4.367 124.375 120.400 -0.653 0.000 2.541 257 K HA 0.348 4.707 4.320 0.066 0.000 0.250 257 K C -1.588 174.638 176.600 -0.622 0.000 0.950 257 K CA -0.393 55.622 56.287 -0.453 0.000 0.805 257 K CB 1.438 33.785 32.500 -0.255 0.000 1.166 257 K HN 0.594 nan 8.250 nan 0.000 0.430 258 W N 3.483 124.809 121.300 0.042 0.000 2.689 258 W HA 0.402 5.094 4.660 0.052 0.000 0.340 258 W C 0.760 177.326 176.519 0.078 0.000 1.060 258 W CA -0.757 56.630 57.345 0.071 0.000 1.218 258 W CB 1.083 30.582 29.460 0.067 0.000 1.410 258 W HN 0.395 nan 8.180 nan 0.000 0.528 259 L N 1.769 123.210 121.223 0.363 0.000 2.575 259 L HA 0.264 4.643 4.340 0.066 0.000 0.228 259 L C 0.679 177.654 176.870 0.174 0.000 1.075 259 L CA 0.404 55.373 54.840 0.216 0.000 0.867 259 L CB 0.379 42.544 42.059 0.177 0.000 1.097 259 L HN 0.401 nan 8.230 nan 0.000 0.485 260 S N -0.942 114.917 115.700 0.264 0.000 2.552 260 S HA 0.325 4.834 4.470 0.066 0.000 0.272 260 S C -0.179 174.580 174.600 0.265 0.000 1.150 260 S CA -0.131 58.186 58.200 0.196 0.000 0.849 260 S CB 1.663 64.882 63.200 0.031 0.000 1.113 260 S HN 0.067 nan 8.310 nan 0.000 0.458 261 S N 1.602 117.397 115.700 0.160 0.000 2.741 261 S HA 0.492 5.002 4.470 0.066 0.000 0.247 261 S C -0.323 174.338 174.600 0.102 0.000 1.050 261 S CA -0.589 57.659 58.200 0.080 0.000 1.025 261 S CB 0.029 63.232 63.200 0.004 0.000 0.897 261 S HN 0.596 nan 8.310 nan 0.000 0.508 262 E N 1.193 121.507 120.200 0.189 0.000 2.378 262 E HA 0.397 4.786 4.350 0.066 0.000 0.265 262 E C -2.465 174.311 176.600 0.294 0.000 0.932 262 E CA -2.269 54.241 56.400 0.183 0.000 0.795 262 E CB 1.229 31.016 29.700 0.145 0.000 1.296 262 E HN -0.156 nan 8.360 nan 0.000 0.438 263 P HA -0.044 nan 4.420 nan 0.000 0.219 263 P C 0.037 177.518 177.300 0.302 0.000 1.146 263 P CA 1.197 64.400 63.100 0.171 0.000 0.808 263 P CB 0.279 31.930 31.700 -0.083 0.000 0.779 264 L N -0.787 120.530 121.223 0.157 0.000 2.325 264 L HA 0.454 4.834 4.340 0.066 0.000 0.278 264 L C -0.222 176.289 176.870 -0.599 0.000 1.023 264 L CA -1.214 53.521 54.840 -0.174 0.000 0.811 264 L CB 1.407 43.316 42.059 -0.251 0.000 1.249 264 L HN -0.202 nan 8.230 nan 0.000 0.431 265 L N 2.808 123.373 121.223 -1.096 0.000 2.349 265 L HA 0.495 4.874 4.340 0.066 0.000 0.278 265 L C -0.876 175.457 176.870 -0.895 0.000 0.996 265 L CA -0.004 54.104 54.840 -1.220 0.000 0.825 265 L CB 0.978 41.853 42.059 -1.974 0.000 1.243 265 L HN 0.408 nan 8.230 nan 0.000 0.412 266 H N 6.364 125.217 119.070 -0.362 0.000 2.466 266 H HA 0.541 4.997 4.556 -0.168 0.000 0.338 266 H C -0.860 174.334 175.328 -0.225 0.000 1.091 266 H CA -0.467 55.429 56.048 -0.253 0.000 1.207 266 H CB 2.127 31.794 29.762 -0.158 0.000 1.466 266 H HN 0.572 nan 8.280 nan 0.000 0.493 267 I N 3.524 124.035 120.570 -0.098 0.000 2.411 267 I HA 0.092 4.301 4.170 0.066 0.000 0.284 267 I C -0.048 176.024 176.117 -0.076 0.000 1.012 267 I CA -0.777 60.460 61.300 -0.105 0.000 1.119 267 I CB 1.521 39.420 38.000 -0.168 0.000 1.261 267 I HN 0.261 nan 8.210 nan 0.000 0.448 268 Q N 3.748 123.514 119.800 -0.057 0.000 2.306 268 Q HA 0.132 4.511 4.340 0.066 0.000 0.241 268 Q C 0.300 176.262 176.000 -0.062 0.000 0.948 268 Q CA -0.384 55.383 55.803 -0.060 0.000 0.886 268 Q CB 0.736 29.442 28.738 -0.053 0.000 1.227 268 Q HN 0.589 nan 8.270 nan 0.000 0.457 269 N N 0.116 118.776 118.700 -0.067 0.000 2.691 269 N HA -0.204 4.576 4.740 0.066 0.000 0.277 269 N C -0.618 174.843 175.510 -0.082 0.000 1.029 269 N CA 0.607 53.614 53.050 -0.071 0.000 0.798 269 N CB -0.891 37.561 38.487 -0.058 0.000 0.922 269 N HN 0.434 nan 8.380 nan 0.000 0.562 270 V N -1.535 118.321 119.914 -0.097 0.000 2.963 270 V HA 0.482 4.641 4.120 0.066 0.000 0.306 270 V C 0.818 176.822 176.094 -0.151 0.000 1.077 270 V CA -0.177 62.060 62.300 -0.106 0.000 1.124 270 V CB 1.467 33.222 31.823 -0.113 0.000 0.987 270 V HN 0.447 nan 8.190 nan 0.000 0.487 271 D N 0.924 121.236 120.400 -0.145 0.000 2.732 271 D HA 0.408 5.088 4.640 0.066 0.000 0.292 271 D C 0.710 176.900 176.300 -0.183 0.000 1.135 271 D CA -0.715 53.139 54.000 -0.243 0.000 1.071 271 D CB 1.718 42.438 40.800 -0.134 0.000 1.457 271 D HN 0.414 nan 8.370 nan 0.000 0.547 272 F N 0.629 120.589 119.950 0.016 0.000 2.202 272 F HA -0.145 4.427 4.527 0.075 0.000 0.301 272 F C 2.051 177.865 175.800 0.023 0.000 1.082 272 F CA 0.975 58.989 58.000 0.024 0.000 1.313 272 F CB 0.080 39.096 39.000 0.026 0.000 1.024 272 F HN 0.315 nan 8.300 nan 0.000 0.495 273 E N -0.018 120.288 120.200 0.177 0.000 2.333 273 E HA -0.162 4.227 4.350 0.066 0.000 0.198 273 E C 1.354 178.008 176.600 0.090 0.000 1.007 273 E CA 1.002 57.468 56.400 0.111 0.000 0.845 273 E CB -0.301 29.444 29.700 0.074 0.000 0.766 273 E HN 0.350 nan 8.360 nan 0.000 0.507 274 D N 0.685 121.137 120.400 0.088 0.000 2.363 274 D HA -0.074 4.605 4.640 0.066 0.000 0.220 274 D C 0.400 176.807 176.300 0.179 0.000 0.994 274 D CA 0.279 54.352 54.000 0.122 0.000 0.890 274 D CB -0.027 40.809 40.800 0.060 0.000 0.906 274 D HN 0.320 nan 8.370 nan 0.000 0.530 275 E N 0.408 120.689 120.200 0.135 0.000 2.392 275 E HA 0.322 4.712 4.350 0.066 0.000 0.264 275 E C 0.297 176.965 176.600 0.113 0.000 1.024 275 E CA -0.059 56.419 56.400 0.129 0.000 0.903 275 E CB 0.563 30.333 29.700 0.117 0.000 0.963 275 E HN 0.132 nan 8.360 nan 0.000 0.432 276 G N 1.971 110.847 108.800 0.127 0.000 2.343 276 G HA2 0.069 4.069 3.960 0.066 0.000 0.289 276 G HA3 0.069 4.069 3.960 0.066 0.000 0.289 276 G C -1.126 173.801 174.900 0.044 0.000 1.295 276 G CA -0.577 44.530 45.100 0.012 0.000 0.869 276 G HN 0.490 nan 8.290 nan 0.000 0.522 277 T N 0.822 115.321 114.554 -0.092 0.000 2.795 277 T HA 0.641 5.030 4.350 0.066 0.000 0.282 277 T C -1.167 173.450 174.700 -0.139 0.000 0.980 277 T CA 0.174 62.271 62.100 -0.005 0.000 1.012 277 T CB 0.795 69.645 68.868 -0.030 0.000 0.936 277 T HN 0.365 nan 8.240 nan 0.000 0.457 278 Y N 1.380 121.756 120.300 0.127 0.000 2.468 278 Y HA 0.528 5.136 4.550 0.097 0.000 0.342 278 Y C 0.476 176.542 175.900 0.277 0.000 1.021 278 Y CA -1.201 57.007 58.100 0.180 0.000 1.079 278 Y CB 1.559 40.106 38.460 0.145 0.000 1.226 278 Y HN 0.587 nan 8.280 nan 0.000 0.460 279 E N 1.664 122.079 120.200 0.358 0.000 2.234 279 E HA 0.497 4.887 4.350 0.066 0.000 0.266 279 E C -1.623 175.059 176.600 0.137 0.000 0.877 279 E CA -0.746 55.795 56.400 0.235 0.000 0.758 279 E CB 1.590 31.349 29.700 0.098 0.000 1.170 279 E HN 0.763 nan 8.360 nan 0.000 0.415 280 c N 4.358 122.915 118.600 -0.070 0.000 2.319 280 c HA 0.512 5.122 4.570 0.066 0.000 0.335 280 c C -0.430 173.500 174.090 -0.266 0.000 1.274 280 c CA -0.268 55.722 56.329 -0.564 0.000 1.806 280 c CB 0.383 42.431 42.510 -0.770 0.000 2.329 280 c HN 0.895 nan 8.230 nan 0.000 0.524 281 E N 3.788 123.823 120.200 -0.276 0.000 2.210 281 E HA 0.653 5.042 4.350 0.066 0.000 0.266 281 E C -1.094 175.368 176.600 -0.229 0.000 0.883 281 E CA -0.379 55.924 56.400 -0.162 0.000 0.761 281 E CB 1.780 31.449 29.700 -0.051 0.000 1.156 281 E HN 0.915 nan 8.360 nan 0.000 0.412 282 A N 4.526 127.228 122.820 -0.197 0.000 2.304 282 A HA 0.491 4.850 4.320 0.066 0.000 0.314 282 A C -0.731 176.751 177.584 -0.171 0.000 1.187 282 A CA -0.567 51.341 52.037 -0.216 0.000 0.810 282 A CB 1.152 20.009 19.000 -0.238 0.000 1.183 282 A HN 0.733 nan 8.150 nan 0.000 0.487 283 E N 2.198 122.294 120.200 -0.172 0.000 2.340 283 E HA 0.561 4.950 4.350 0.066 0.000 0.273 283 E C -1.217 175.300 176.600 -0.138 0.000 0.891 283 E CA -0.673 55.642 56.400 -0.141 0.000 0.757 283 E CB 1.666 31.287 29.700 -0.131 0.000 1.231 283 E HN 0.831 nan 8.360 nan 0.000 0.439 284 N N 2.175 120.803 118.700 -0.120 0.000 2.972 284 N HA 0.164 4.944 4.740 0.066 0.000 0.262 284 N C 0.741 176.197 175.510 -0.090 0.000 1.478 284 N CA -0.536 52.445 53.050 -0.115 0.000 0.841 284 N CB -0.130 38.270 38.487 -0.144 0.000 1.512 284 N HN 0.585 nan 8.380 nan 0.000 0.548 285 I N -3.484 117.038 120.570 -0.080 0.000 2.850 285 I HA 0.008 4.218 4.170 0.066 0.000 0.266 285 I C 0.666 176.752 176.117 -0.051 0.000 1.257 285 I CA 0.982 62.246 61.300 -0.059 0.000 1.465 285 I CB -0.256 37.714 38.000 -0.050 0.000 1.091 285 I HN 0.218 nan 8.210 nan 0.000 0.467 286 K N 1.646 122.009 120.400 -0.061 0.000 2.352 286 K HA 0.425 4.784 4.320 0.066 0.000 0.194 286 K C 0.863 177.441 176.600 -0.037 0.000 1.038 286 K CA 0.811 57.072 56.287 -0.044 0.000 1.023 286 K CB 0.787 33.260 32.500 -0.044 0.000 0.840 286 K HN 0.597 nan 8.250 nan 0.000 0.519 287 G N 1.167 109.937 108.800 -0.050 0.000 2.344 287 G HA2 0.244 4.243 3.960 0.066 0.000 0.282 287 G HA3 0.244 4.243 3.960 0.066 0.000 0.282 287 G C -1.721 173.145 174.900 -0.058 0.000 1.281 287 G CA -0.898 44.176 45.100 -0.043 0.000 0.877 287 G HN 0.122 nan 8.290 nan 0.000 0.494 288 R N -0.276 120.193 120.500 -0.051 0.000 2.739 288 R HA 0.769 5.148 4.340 0.066 0.000 0.271 288 R C -2.293 173.973 176.300 -0.057 0.000 1.010 288 R CA -0.853 55.210 56.100 -0.062 0.000 0.897 288 R CB 2.433 32.702 30.300 -0.052 0.000 1.236 288 R HN 0.556 nan 8.270 nan 0.000 0.466 289 D N 0.682 121.038 120.400 -0.073 0.000 2.645 289 D HA 0.518 5.197 4.640 0.066 0.000 0.228 289 D C -1.348 174.914 176.300 -0.064 0.000 1.148 289 D CA -0.053 53.909 54.000 -0.065 0.000 0.860 289 D CB 2.590 43.341 40.800 -0.081 0.000 1.548 289 D HN 0.726 nan 8.370 nan 0.000 0.460 290 T N -0.941 113.592 114.554 -0.035 0.000 2.883 290 T HA 0.669 5.058 4.350 0.066 0.000 0.296 290 T C -1.435 173.291 174.700 0.043 0.000 1.117 290 T CA -0.772 61.317 62.100 -0.019 0.000 1.006 290 T CB 1.496 70.356 68.868 -0.015 0.000 1.191 290 T HN 0.368 nan 8.240 nan 0.000 0.508 291 Y N 0.060 120.300 120.300 -0.099 0.000 2.482 291 Y HA 0.555 5.140 4.550 0.059 0.000 0.334 291 Y C -1.475 174.396 175.900 -0.048 0.000 1.091 291 Y CA -0.652 57.375 58.100 -0.121 0.000 1.027 291 Y CB 1.991 40.336 38.460 -0.192 0.000 1.306 291 Y HN 0.935 nan 8.280 nan 0.000 0.446 292 Q N 3.169 122.399 119.800 -0.951 0.000 2.387 292 Q HA 0.856 5.236 4.340 0.066 0.000 0.273 292 Q C -0.912 174.600 176.000 -0.813 0.000 1.089 292 Q CA -1.164 54.322 55.803 -0.528 0.000 0.824 292 Q CB 2.948 31.544 28.738 -0.235 0.000 1.367 292 Q HN 0.985 nan 8.270 nan 0.000 0.443 293 G N 0.667 109.409 108.800 -0.095 0.000 2.660 293 G HA2 0.606 4.605 3.960 0.066 0.000 0.290 293 G HA3 0.606 4.605 3.960 0.066 0.000 0.290 293 G C -1.496 173.603 174.900 0.331 0.000 1.432 293 G CA -0.747 44.392 45.100 0.064 0.000 0.807 293 G HN 0.383 nan 8.290 nan 0.000 0.485 294 R N -0.725 119.905 120.500 0.217 0.000 2.732 294 R HA 0.677 5.056 4.340 0.066 0.000 0.278 294 R C -0.775 175.592 176.300 0.111 0.000 0.976 294 R CA -0.815 55.387 56.100 0.170 0.000 0.963 294 R CB 2.430 32.756 30.300 0.043 0.000 1.150 294 R HN 0.353 nan 8.270 nan 0.000 0.478 295 I N 3.227 123.857 120.570 0.100 0.000 2.436 295 I HA 0.355 4.565 4.170 0.066 0.000 0.289 295 I C -0.635 175.429 176.117 -0.089 0.000 1.010 295 I CA -0.789 60.491 61.300 -0.034 0.000 1.098 295 I CB 1.652 39.620 38.000 -0.052 0.000 1.266 295 I HN 0.304 nan 8.210 nan 0.000 0.434 296 I N 6.866 127.268 120.570 -0.280 0.000 2.404 296 I HA 0.411 4.620 4.170 0.066 0.000 0.293 296 I C -0.177 175.823 176.117 -0.196 0.000 0.992 296 I CA -0.660 60.462 61.300 -0.296 0.000 1.149 296 I CB 1.868 39.453 38.000 -0.692 0.000 1.315 296 I HN 0.290 nan 8.210 nan 0.000 0.446 297 I N 6.192 126.772 120.570 0.017 0.000 2.321 297 I HA 0.369 4.579 4.170 0.066 0.000 0.291 297 I C 0.360 176.691 176.117 0.357 0.000 0.998 297 I CA -0.263 61.095 61.300 0.097 0.000 1.227 297 I CB 0.497 38.562 38.000 0.108 0.000 1.368 297 I HN 0.584 nan 8.210 nan 0.000 0.466 298 H N 3.633 122.771 119.070 0.114 0.000 2.858 298 H HA 0.885 5.482 4.556 0.069 0.000 0.318 298 H C -0.531 174.811 175.328 0.024 0.000 1.419 298 H CA -1.190 54.945 56.048 0.143 0.000 1.373 298 H CB 2.619 32.406 29.762 0.042 0.000 1.915 298 H HN 0.698 nan 8.280 nan 0.000 0.704 299 A N 0.867 123.799 122.820 0.186 0.000 2.566 299 A HA 0.236 4.595 4.320 0.066 0.000 0.297 299 A C -1.193 176.440 177.584 0.081 0.000 1.059 299 A CA -0.794 51.288 52.037 0.075 0.000 0.691 299 A CB 1.671 20.759 19.000 0.147 0.000 1.282 299 A HN 0.664 nan 8.150 nan 0.000 0.401 300 Q N 1.196 121.015 119.800 0.033 0.000 2.394 300 Q HA 0.312 4.692 4.340 0.066 0.000 0.248 300 Q C -2.196 173.790 176.000 -0.024 0.000 0.992 300 Q CA -1.356 54.470 55.803 0.039 0.000 0.888 300 Q CB 0.271 29.021 28.738 0.020 0.000 1.257 300 Q HN 0.453 nan 8.270 nan 0.000 0.462 301 P HA -0.001 nan 4.420 nan 0.000 0.269 301 P C -1.179 175.963 177.300 -0.263 0.000 1.209 301 P CA 0.299 63.277 63.100 -0.204 0.000 0.776 301 P CB 0.588 32.102 31.700 -0.311 0.000 0.876 302 D N 0.559 120.781 120.400 -0.295 0.000 2.661 302 D HA 0.360 5.039 4.640 0.066 0.000 0.228 302 D C -1.537 174.614 176.300 -0.249 0.000 1.210 302 D CA -0.567 53.281 54.000 -0.253 0.000 0.826 302 D CB 0.831 41.586 40.800 -0.075 0.000 1.542 302 D HN 0.190 nan 8.370 nan 0.000 0.447 303 W N 3.130 124.422 121.300 -0.012 0.000 2.261 303 W HA 0.382 5.083 4.660 0.068 0.000 0.323 303 W C 0.922 177.434 176.519 -0.012 0.000 1.243 303 W CA -0.573 56.757 57.345 -0.025 0.000 1.210 303 W CB 0.997 30.436 29.460 -0.034 0.000 1.149 303 W HN 0.304 nan 8.180 nan 0.000 0.562 304 L N 1.237 122.647 121.223 0.313 0.000 2.526 304 L HA 0.218 4.597 4.340 0.066 0.000 0.210 304 L C -0.215 176.730 176.870 0.126 0.000 1.048 304 L CA 0.587 55.527 54.840 0.168 0.000 0.852 304 L CB 0.096 42.230 42.059 0.125 0.000 1.128 304 L HN 0.281 nan 8.230 nan 0.000 0.482 305 D N 0.250 120.725 120.400 0.126 0.000 2.964 305 D HA 0.505 5.184 4.640 0.066 0.000 0.234 305 D C -0.960 175.264 176.300 -0.127 0.000 1.223 305 D CA 0.033 54.041 54.000 0.014 0.000 0.889 305 D CB 3.280 44.098 40.800 0.030 0.000 1.609 305 D HN -0.131 nan 8.370 nan 0.000 0.523 306 V N -1.671 118.095 119.914 -0.248 0.000 3.158 306 V HA 0.669 4.828 4.120 0.066 0.000 0.311 306 V C 0.124 175.990 176.094 -0.381 0.000 1.181 306 V CA -1.146 60.861 62.300 -0.489 0.000 1.054 306 V CB 1.774 33.186 31.823 -0.686 0.000 1.085 306 V HN 0.536 nan 8.190 nan 0.000 0.446 307 I N 0.769 121.037 120.570 -0.503 0.000 2.581 307 I HA 0.784 4.994 4.170 0.066 0.000 0.288 307 I C 0.265 176.112 176.117 -0.450 0.000 1.047 307 I CA 0.071 61.002 61.300 -0.616 0.000 1.374 307 I CB 1.354 38.723 38.000 -1.052 0.000 1.423 307 I HN 0.965 nan 8.210 nan 0.000 0.549 308 T N 0.160 114.517 114.554 -0.329 0.000 2.906 308 T HA 0.315 4.704 4.350 0.066 0.000 0.295 308 T C -0.522 174.181 174.700 0.005 0.000 1.061 308 T CA -0.925 61.092 62.100 -0.138 0.000 1.000 308 T CB 1.532 70.359 68.868 -0.067 0.000 1.103 308 T HN 0.578 nan 8.240 nan 0.000 0.486 309 D N 2.325 122.748 120.400 0.039 0.000 2.658 309 D HA 0.176 4.855 4.640 0.066 0.000 0.230 309 D C -0.152 176.258 176.300 0.182 0.000 1.118 309 D CA 0.870 54.948 54.000 0.131 0.000 0.848 309 D CB 0.382 41.217 40.800 0.058 0.000 1.160 309 D HN 0.574 nan 8.370 nan 0.000 0.497 310 T N 2.774 117.487 114.554 0.265 0.000 2.861 310 T HA 0.338 4.727 4.350 0.066 0.000 0.287 310 T C -0.084 174.620 174.700 0.005 0.000 1.003 310 T CA -0.795 61.395 62.100 0.149 0.000 0.977 310 T CB 1.642 70.623 68.868 0.189 0.000 0.996 310 T HN 0.166 nan 8.240 nan 0.000 0.448 311 E N 1.552 121.738 120.200 -0.024 0.000 2.114 311 E HA 0.635 5.024 4.350 0.066 0.000 0.266 311 E C -0.750 175.795 176.600 -0.092 0.000 0.896 311 E CA -0.722 55.644 56.400 -0.056 0.000 0.750 311 E CB 1.647 31.332 29.700 -0.025 0.000 1.121 311 E HN 0.688 nan 8.360 nan 0.000 0.413 312 A N 3.491 126.225 122.820 -0.143 0.000 2.384 312 A HA 0.465 4.824 4.320 0.066 0.000 0.312 312 A C -0.765 176.744 177.584 -0.126 0.000 1.113 312 A CA -0.907 51.039 52.037 -0.152 0.000 0.779 312 A CB 1.136 19.995 19.000 -0.236 0.000 1.307 312 A HN 0.503 nan 8.150 nan 0.000 0.436 313 D N 0.931 121.270 120.400 -0.102 0.000 2.264 313 D HA 0.233 4.912 4.640 0.066 0.000 0.249 313 D C 0.296 176.543 176.300 -0.088 0.000 1.070 313 D CA 0.114 54.065 54.000 -0.080 0.000 0.912 313 D CB 1.516 42.280 40.800 -0.059 0.000 1.193 313 D HN 0.569 nan 8.370 nan 0.000 0.427 314 I N 0.266 120.792 120.570 -0.073 0.000 2.872 314 I HA 0.034 4.243 4.170 0.066 0.000 0.291 314 I C 1.429 177.511 176.117 -0.059 0.000 1.216 314 I CA 1.040 62.299 61.300 -0.068 0.000 1.424 314 I CB 0.252 38.223 38.000 -0.049 0.000 1.351 314 I HN 0.712 nan 8.210 nan 0.000 0.592 315 G N 4.113 112.880 108.800 -0.056 0.000 2.184 315 G HA2 -0.307 3.693 3.960 0.066 0.000 0.264 315 G HA3 -0.307 3.693 3.960 0.066 0.000 0.264 315 G C 0.402 175.273 174.900 -0.049 0.000 0.975 315 G CA 0.452 45.526 45.100 -0.043 0.000 0.642 315 G HN 0.898 nan 8.290 nan 0.000 0.536 316 S N 0.208 115.866 115.700 -0.069 0.000 2.652 316 S HA 0.542 5.051 4.470 0.066 0.000 0.270 316 S C -0.356 174.196 174.600 -0.080 0.000 1.243 316 S CA -0.237 57.918 58.200 -0.075 0.000 0.999 316 S CB 0.867 64.011 63.200 -0.093 0.000 0.973 316 S HN 0.238 nan 8.310 nan 0.000 0.544 317 D N 1.881 122.240 120.400 -0.068 0.000 2.217 317 D HA 0.430 5.109 4.640 0.066 0.000 0.243 317 D C -0.815 175.434 176.300 -0.085 0.000 1.054 317 D CA -0.287 53.681 54.000 -0.053 0.000 0.838 317 D CB 1.635 42.416 40.800 -0.031 0.000 1.162 317 D HN 0.332 nan 8.370 nan 0.000 0.472 318 L N 2.143 123.312 121.223 -0.091 0.000 2.346 318 L HA 0.490 4.870 4.340 0.066 0.000 0.274 318 L C -1.068 175.767 176.870 -0.058 0.000 1.007 318 L CA -0.596 54.144 54.840 -0.167 0.000 0.818 318 L CB 1.527 43.307 42.059 -0.465 0.000 1.284 318 L HN 0.163 nan 8.230 nan 0.000 0.424 319 R N 3.930 124.409 120.500 -0.035 0.000 2.288 319 R HA 0.517 4.896 4.340 0.066 0.000 0.326 319 R C -1.595 174.844 176.300 0.231 0.000 0.959 319 R CA -0.181 55.959 56.100 0.067 0.000 0.834 319 R CB 0.797 31.135 30.300 0.064 0.000 1.157 319 R HN 0.447 nan 8.270 nan 0.000 0.470 320 W N 1.572 122.876 121.300 0.005 0.000 2.736 320 W HA 0.643 5.343 4.660 0.067 0.000 0.335 320 W C -0.215 176.368 176.519 0.107 0.000 1.059 320 W CA -0.848 56.520 57.345 0.038 0.000 1.226 320 W CB 2.145 31.613 29.460 0.012 0.000 1.416 320 W HN 0.648 nan 8.180 nan 0.000 0.505 321 S N 1.412 117.328 115.700 0.360 0.000 2.565 321 S HA 0.796 5.306 4.470 0.066 0.000 0.269 321 S C -1.518 173.196 174.600 0.190 0.000 1.153 321 S CA -0.751 57.665 58.200 0.360 0.000 0.835 321 S CB 1.671 65.004 63.200 0.221 0.000 1.122 321 S HN 0.362 nan 8.310 nan 0.000 0.462 322 c N 1.913 120.603 118.600 0.149 0.000 2.535 322 c HA 0.808 5.418 4.570 0.066 0.000 0.319 322 c C -0.595 173.563 174.090 0.115 0.000 1.171 322 c CA -0.482 55.798 56.329 -0.081 0.000 1.394 322 c CB 1.027 43.262 42.510 -0.458 0.000 1.990 322 c HN 0.816 nan 8.230 nan 0.000 0.466 323 V N 2.820 122.837 119.914 0.171 0.000 2.540 323 V HA 0.880 5.040 4.120 0.066 0.000 0.302 323 V C 0.162 176.454 176.094 0.330 0.000 1.035 323 V CA -0.133 62.294 62.300 0.212 0.000 0.873 323 V CB 1.657 33.559 31.823 0.131 0.000 0.992 323 V HN 1.081 nan 8.190 nan 0.000 0.428 324 A N 3.367 126.311 122.820 0.206 0.000 2.401 324 A HA 0.929 5.289 4.320 0.066 0.000 0.310 324 A C 0.004 177.577 177.584 -0.018 0.000 1.075 324 A CA -0.335 51.728 52.037 0.044 0.000 0.746 324 A CB 1.910 20.718 19.000 -0.320 0.000 1.277 324 A HN 1.005 nan 8.150 nan 0.000 0.425 325 S N 0.328 116.006 115.700 -0.037 0.000 2.738 325 S HA 0.945 5.454 4.470 0.066 0.000 0.284 325 S C 0.308 174.885 174.600 -0.038 0.000 1.146 325 S CA -0.057 58.136 58.200 -0.012 0.000 0.997 325 S CB 1.378 64.595 63.200 0.028 0.000 1.081 325 S HN 2.639 nan 8.310 nan 0.000 0.553 326 G N -0.347 108.460 108.800 0.012 0.000 2.326 326 G HA2 0.343 4.342 3.960 0.066 0.000 0.413 326 G HA3 0.343 4.342 3.960 0.066 0.000 0.413 326 G C -1.768 173.154 174.900 0.036 0.000 1.444 326 G CA -0.907 44.211 45.100 0.030 0.000 1.002 326 G HN 0.792 nan 8.290 nan 0.000 0.649 327 K N 1.283 121.725 120.400 0.071 0.000 2.581 327 K HA 0.585 4.944 4.320 0.066 0.000 0.249 327 K C -2.853 173.692 176.600 -0.093 0.000 0.966 327 K CA -1.741 54.543 56.287 -0.005 0.000 0.811 327 K CB 2.745 35.295 32.500 0.083 0.000 1.223 327 K HN 0.290 nan 8.250 nan 0.000 0.438 328 P HA 0.005 nan 4.420 nan 0.000 0.270 328 P C -0.986 176.265 177.300 -0.082 0.000 1.223 328 P CA -0.258 62.745 63.100 -0.162 0.000 0.785 328 P CB 0.462 32.065 31.700 -0.163 0.000 0.923 329 R N 3.135 123.595 120.500 -0.067 0.000 2.488 329 R HA 0.023 4.402 4.340 0.066 0.000 0.317 329 R C -1.729 174.537 176.300 -0.057 0.000 0.941 329 R CA -0.772 55.297 56.100 -0.051 0.000 1.076 329 R CB -0.441 29.836 30.300 -0.038 0.000 0.917 329 R HN 0.412 nan 8.270 nan 0.000 0.407 330 P HA 0.098 nan 4.420 nan 0.000 0.274 330 P C -1.366 175.893 177.300 -0.069 0.000 1.237 330 P CA -0.340 62.707 63.100 -0.089 0.000 0.793 330 P CB 1.204 32.820 31.700 -0.140 0.000 0.977 331 A N 2.149 124.926 122.820 -0.072 0.000 2.292 331 A HA 0.524 4.884 4.320 0.066 0.000 0.319 331 A C -0.310 177.239 177.584 -0.057 0.000 1.206 331 A CA -0.654 51.358 52.037 -0.043 0.000 0.835 331 A CB 0.664 19.645 19.000 -0.032 0.000 1.164 331 A HN 0.337 nan 8.150 nan 0.000 0.505 332 V N 3.587 123.487 119.914 -0.023 0.000 2.472 332 V HA 0.644 4.804 4.120 0.066 0.000 0.290 332 V C 0.397 176.470 176.094 -0.035 0.000 1.037 332 V CA -0.471 61.795 62.300 -0.056 0.000 0.908 332 V CB 1.177 32.986 31.823 -0.024 0.000 0.985 332 V HN 1.113 nan 8.190 nan 0.000 0.454 333 R N 2.488 122.911 120.500 -0.127 0.000 2.905 333 R HA 0.766 5.146 4.340 0.066 0.000 0.260 333 R C -2.024 174.188 176.300 -0.146 0.000 1.086 333 R CA -0.954 55.149 56.100 0.005 0.000 0.978 333 R CB 1.724 32.043 30.300 0.031 0.000 1.215 333 R HN 0.494 nan 8.270 nan 0.000 0.480 334 W N 0.198 121.541 121.300 0.072 0.000 2.902 334 W HA 0.665 5.365 4.660 0.067 0.000 0.346 334 W C -0.949 175.640 176.519 0.115 0.000 1.139 334 W CA -0.746 56.664 57.345 0.109 0.000 1.139 334 W CB 1.638 31.183 29.460 0.141 0.000 1.439 334 W HN 0.233 nan 8.180 nan 0.000 0.558 335 L N 1.723 123.189 121.223 0.405 0.000 2.388 335 L HA 0.645 5.025 4.340 0.066 0.000 0.264 335 L C -0.466 176.540 176.870 0.226 0.000 0.998 335 L CA -1.281 53.715 54.840 0.260 0.000 0.817 335 L CB 2.511 44.692 42.059 0.204 0.000 1.338 335 L HN 0.397 nan 8.230 nan 0.000 0.414 336 R N 2.011 122.549 120.500 0.064 0.000 2.435 336 R HA 0.259 4.639 4.340 0.066 0.000 0.308 336 R C -1.117 175.095 176.300 -0.148 0.000 0.975 336 R CA -0.356 55.625 56.100 -0.198 0.000 0.867 336 R CB 0.797 30.985 30.300 -0.186 0.000 1.171 336 R HN 0.691 nan 8.270 nan 0.000 0.470 337 D N 3.650 123.950 120.400 -0.168 0.000 2.723 337 D HA -0.179 4.501 4.640 0.066 0.000 0.236 337 D C 0.724 177.008 176.300 -0.028 0.000 1.138 337 D CA 2.012 55.959 54.000 -0.088 0.000 0.676 337 D CB -0.966 39.777 40.800 -0.096 0.000 1.069 337 D HN 1.086 nan 8.370 nan 0.000 0.430 338 G N -1.184 107.624 108.800 0.013 0.000 2.179 338 G HA2 -0.327 3.673 3.960 0.066 0.000 0.260 338 G HA3 -0.327 3.673 3.960 0.066 0.000 0.260 338 G C 0.123 175.054 174.900 0.052 0.000 0.977 338 G CA 0.428 45.555 45.100 0.044 0.000 0.641 338 G HN 0.400 nan 8.290 nan 0.000 0.533 339 Q N 0.064 119.890 119.800 0.043 0.000 2.342 339 Q HA 0.476 4.855 4.340 0.066 0.000 0.267 339 Q C -2.660 173.388 176.000 0.080 0.000 1.038 339 Q CA -2.154 53.680 55.803 0.051 0.000 0.832 339 Q CB 1.881 30.636 28.738 0.029 0.000 1.323 339 Q HN 0.112 nan 8.270 nan 0.000 0.448 340 P HA -0.032 nan 4.420 nan 0.000 0.261 340 P C -0.738 176.629 177.300 0.112 0.000 1.183 340 P CA -0.036 63.129 63.100 0.107 0.000 0.761 340 P CB 0.282 32.032 31.700 0.082 0.000 0.785 341 L N 4.143 125.464 121.223 0.163 0.000 2.298 341 L HA 0.711 5.090 4.340 0.066 0.000 0.284 341 L C -0.422 176.514 176.870 0.112 0.000 1.013 341 L CA -0.384 54.543 54.840 0.145 0.000 0.824 341 L CB 0.672 42.862 42.059 0.219 0.000 1.221 341 L HN 0.397 nan 8.230 nan 0.000 0.418 342 A N 2.938 125.790 122.820 0.052 0.000 2.387 342 A HA 0.810 5.169 4.320 0.066 0.000 0.298 342 A C -0.201 177.366 177.584 -0.028 0.000 1.165 342 A CA -0.646 51.405 52.037 0.024 0.000 0.814 342 A CB 1.000 20.019 19.000 0.032 0.000 1.357 342 A HN 0.641 nan 8.150 nan 0.000 0.443 343 S N 0.624 116.299 115.700 -0.041 0.000 2.558 343 S HA 0.359 4.868 4.470 0.066 0.000 0.291 343 S C 0.279 174.850 174.600 -0.049 0.000 1.306 343 S CA 0.621 58.781 58.200 -0.067 0.000 1.056 343 S CB -0.059 63.110 63.200 -0.053 0.000 0.836 343 S HN 0.723 nan 8.310 nan 0.000 0.504 344 Q N 1.517 121.280 119.800 -0.062 0.000 2.781 344 Q HA 0.367 4.746 4.340 0.066 0.000 0.364 344 Q C 0.795 176.771 176.000 -0.040 0.000 0.717 344 Q CA -0.981 54.799 55.803 -0.038 0.000 0.884 344 Q CB -0.054 28.669 28.738 -0.024 0.000 1.208 344 Q HN 0.388 nan 8.270 nan 0.000 0.502 345 N N 0.654 119.341 118.700 -0.023 0.000 2.096 345 N HA -0.232 4.548 4.740 0.066 0.000 0.198 345 N C 0.941 176.436 175.510 -0.026 0.000 1.017 345 N CA 2.493 55.532 53.050 -0.017 0.000 0.889 345 N CB -0.107 38.378 38.487 -0.004 0.000 1.081 345 N HN 0.518 nan 8.380 nan 0.000 0.549 346 R N -0.623 119.861 120.500 -0.025 0.000 2.543 346 R HA 0.409 4.789 4.340 0.066 0.000 0.323 346 R C -0.360 175.889 176.300 -0.086 0.000 1.002 346 R CA -0.136 55.946 56.100 -0.030 0.000 1.106 346 R CB 0.826 31.132 30.300 0.010 0.000 1.280 346 R HN 0.254 nan 8.270 nan 0.000 0.549 347 I N 0.914 121.400 120.570 -0.140 0.000 2.389 347 I HA 0.233 4.443 4.170 0.066 0.000 0.288 347 I C -0.426 175.537 176.117 -0.257 0.000 0.999 347 I CA -0.613 60.504 61.300 -0.305 0.000 1.129 347 I CB 1.921 39.722 38.000 -0.332 0.000 1.288 347 I HN -0.012 nan 8.210 nan 0.000 0.444 348 E N 6.329 126.351 120.200 -0.296 0.000 2.129 348 E HA 0.470 4.860 4.350 0.066 0.000 0.268 348 E C -1.524 174.922 176.600 -0.257 0.000 0.900 348 E CA -0.608 55.666 56.400 -0.210 0.000 0.755 348 E CB 1.782 31.393 29.700 -0.148 0.000 1.117 348 E HN 0.376 nan 8.360 nan 0.000 0.410 349 V N 3.896 123.693 119.914 -0.195 0.000 2.328 349 V HA 0.294 4.453 4.120 0.066 0.000 0.278 349 V C -0.247 175.816 176.094 -0.051 0.000 1.021 349 V CA -0.517 61.669 62.300 -0.189 0.000 0.838 349 V CB 1.239 32.978 31.823 -0.140 0.000 0.999 349 V HN 0.563 nan 8.190 nan 0.000 0.447 350 S N 4.236 119.926 115.700 -0.017 0.000 2.745 350 S HA 0.674 5.184 4.470 0.066 0.000 0.283 350 S C 0.510 175.184 174.600 0.122 0.000 1.170 350 S CA 0.503 58.730 58.200 0.045 0.000 1.119 350 S CB 0.493 63.703 63.200 0.016 0.000 1.035 350 S HN 1.660 nan 8.310 nan 0.000 0.483 351 G N 4.207 113.105 108.800 0.162 0.000 2.583 351 G HA2 -0.255 3.745 3.960 0.066 0.000 0.292 351 G HA3 -0.255 3.745 3.960 0.066 0.000 0.292 351 G C 0.811 175.925 174.900 0.356 0.000 1.203 351 G CA 0.120 45.337 45.100 0.194 0.000 0.987 351 G HN 1.562 nan 8.290 nan 0.000 0.554 352 G N 0.514 109.495 108.800 0.301 0.000 3.262 352 G HA2 0.451 4.450 3.960 0.066 0.000 0.228 352 G HA3 0.451 4.450 3.960 0.066 0.000 0.228 352 G C 0.391 175.649 174.900 0.596 0.000 1.197 352 G CA 1.000 46.340 45.100 0.400 0.000 0.819 352 G HN 0.673 nan 8.290 nan 0.000 0.531 353 E N -0.251 120.208 120.200 0.432 0.000 2.187 353 E HA 0.478 4.868 4.350 0.066 0.000 0.268 353 E C -1.616 174.923 176.600 -0.101 0.000 0.896 353 E CA -0.827 55.706 56.400 0.223 0.000 0.766 353 E CB 2.679 32.449 29.700 0.116 0.000 1.142 353 E HN 0.050 nan 8.360 nan 0.000 0.408 354 L N 3.338 124.361 121.223 -0.333 0.000 2.349 354 L HA 0.438 4.818 4.340 0.066 0.000 0.278 354 L C -1.237 175.429 176.870 -0.341 0.000 0.996 354 L CA -0.299 54.151 54.840 -0.650 0.000 0.825 354 L CB 1.138 42.449 42.059 -1.248 0.000 1.243 354 L HN 0.435 nan 8.230 nan 0.000 0.412 355 R N 4.891 125.161 120.500 -0.383 0.000 2.476 355 R HA 0.539 4.918 4.340 0.066 0.000 0.305 355 R C -1.497 174.612 176.300 -0.318 0.000 0.965 355 R CA -0.511 55.458 56.100 -0.218 0.000 0.867 355 R CB 1.528 31.758 30.300 -0.117 0.000 1.176 355 R HN 0.387 nan 8.270 nan 0.000 0.447 356 F N 0.499 120.321 119.950 -0.214 0.000 2.399 356 F HA 0.332 4.898 4.527 0.065 0.000 0.334 356 F C 0.662 176.377 175.800 -0.143 0.000 1.097 356 F CA -0.504 57.383 58.000 -0.189 0.000 1.076 356 F CB 1.929 40.779 39.000 -0.250 0.000 1.162 356 F HN 0.261 nan 8.300 nan 0.000 0.495 357 S N 3.138 118.871 115.700 0.054 0.000 2.520 357 S HA 0.359 4.868 4.470 0.066 0.000 0.324 357 S C -0.764 173.845 174.600 0.014 0.000 1.069 357 S CA -1.024 57.183 58.200 0.011 0.000 1.121 357 S CB 0.285 63.476 63.200 -0.015 0.000 0.971 357 S HN 0.586 nan 8.310 nan 0.000 0.463 358 K N 2.277 122.674 120.400 -0.004 0.000 4.854 358 K HA -0.142 4.217 4.320 0.066 0.000 0.338 358 K C -0.428 176.162 176.600 -0.017 0.000 1.013 358 K CA 0.036 56.312 56.287 -0.018 0.000 1.072 358 K CB -1.375 31.116 32.500 -0.014 0.000 1.642 358 K HN 0.580 nan 8.250 nan 0.000 0.426 359 L N 0.876 122.069 121.223 -0.051 0.000 2.489 359 L HA 0.110 4.489 4.340 0.066 0.000 0.285 359 L C 1.015 177.850 176.870 -0.058 0.000 1.259 359 L CA 0.030 54.820 54.840 -0.084 0.000 0.828 359 L CB 0.131 42.071 42.059 -0.200 0.000 1.094 359 L HN 0.347 nan 8.230 nan 0.000 0.524 360 V N -0.416 119.467 119.914 -0.052 0.000 2.876 360 V HA 0.299 4.458 4.120 0.066 0.000 0.312 360 V C 0.696 176.765 176.094 -0.042 0.000 1.085 360 V CA -0.908 61.373 62.300 -0.033 0.000 0.945 360 V CB 1.784 33.604 31.823 -0.005 0.000 1.017 360 V HN 0.711 nan 8.190 nan 0.000 0.428 361 L N 0.424 121.627 121.223 -0.035 0.000 2.270 361 L HA -0.137 4.242 4.340 0.066 0.000 0.217 361 L C 2.431 179.290 176.870 -0.019 0.000 1.107 361 L CA 2.202 57.023 54.840 -0.032 0.000 0.772 361 L CB -0.294 41.751 42.059 -0.023 0.000 0.902 361 L HN 1.002 nan 8.230 nan 0.000 0.439 362 E N -0.221 119.975 120.200 -0.006 0.000 2.435 362 E HA -0.145 4.244 4.350 0.066 0.000 0.195 362 E C 1.225 177.845 176.600 0.032 0.000 1.029 362 E CA 0.161 56.567 56.400 0.010 0.000 0.865 362 E CB 0.242 29.951 29.700 0.015 0.000 0.833 362 E HN 0.430 nan 8.360 nan 0.000 0.510 363 D N 0.579 120.994 120.400 0.024 0.000 2.312 363 D HA -0.039 4.640 4.640 0.066 0.000 0.211 363 D C 0.297 176.657 176.300 0.100 0.000 0.964 363 D CA 0.331 54.374 54.000 0.071 0.000 0.877 363 D CB 0.083 40.862 40.800 -0.035 0.000 0.924 363 D HN -0.001 nan 8.370 nan 0.000 0.515 364 S N -0.079 115.641 115.700 0.032 0.000 2.558 364 S HA 0.397 4.906 4.470 0.066 0.000 0.287 364 S C 0.805 175.479 174.600 0.123 0.000 1.321 364 S CA 0.400 58.636 58.200 0.059 0.000 1.048 364 S CB 1.261 64.471 63.200 0.016 0.000 0.844 364 S HN 0.465 nan 8.310 nan 0.000 0.512 365 G N 1.592 110.502 108.800 0.183 0.000 2.352 365 G HA2 0.273 4.272 3.960 0.066 0.000 0.283 365 G HA3 0.273 4.272 3.960 0.066 0.000 0.283 365 G C -1.764 173.252 174.900 0.193 0.000 1.308 365 G CA -1.016 44.151 45.100 0.112 0.000 0.892 365 G HN 0.445 nan 8.290 nan 0.000 0.504 366 M N 0.215 119.839 119.600 0.040 0.000 2.264 366 M HA 0.625 5.145 4.480 0.066 0.000 0.352 366 M C -1.154 175.157 176.300 0.019 0.000 1.173 366 M CA -0.637 54.731 55.300 0.113 0.000 1.075 366 M CB 0.748 33.369 32.600 0.036 0.000 1.621 366 M HN 0.511 nan 8.290 nan 0.000 0.457 367 Y N 0.778 121.221 120.300 0.239 0.000 2.536 367 Y HA 0.581 5.170 4.550 0.065 0.000 0.347 367 Y C -0.194 175.825 175.900 0.198 0.000 1.000 367 Y CA -0.736 57.551 58.100 0.311 0.000 1.051 367 Y CB 1.977 40.782 38.460 0.574 0.000 1.259 367 Y HN 0.536 nan 8.280 nan 0.000 0.468 368 Q N 1.494 121.520 119.800 0.377 0.000 2.315 368 Q HA 0.598 4.978 4.340 0.066 0.000 0.273 368 Q C -1.593 174.445 176.000 0.063 0.000 1.053 368 Q CA -0.939 54.977 55.803 0.189 0.000 0.817 368 Q CB 2.664 31.537 28.738 0.225 0.000 1.326 368 Q HN 0.834 nan 8.270 nan 0.000 0.423 369 c N -0.274 118.152 118.600 -0.291 0.000 2.382 369 c HA 0.923 5.533 4.570 0.066 0.000 0.327 369 c C -0.027 173.880 174.090 -0.305 0.000 1.250 369 c CA -0.714 55.162 56.329 -0.756 0.000 1.707 369 c CB 0.209 41.842 42.510 -1.461 0.000 2.272 369 c HN 0.564 nan 8.230 nan 0.000 0.506 370 V N 2.803 122.537 119.914 -0.300 0.000 2.448 370 V HA 0.784 4.943 4.120 0.066 0.000 0.295 370 V C 0.441 176.412 176.094 -0.204 0.000 1.025 370 V CA -0.276 61.848 62.300 -0.293 0.000 0.859 370 V CB 1.371 32.907 31.823 -0.479 0.000 0.988 370 V HN 1.298 nan 8.190 nan 0.000 0.431 371 A N 3.914 126.566 122.820 -0.279 0.000 2.287 371 A HA 0.824 5.183 4.320 0.066 0.000 0.317 371 A C -0.430 176.953 177.584 -0.335 0.000 1.220 371 A CA -0.466 51.353 52.037 -0.362 0.000 0.835 371 A CB 1.004 19.554 19.000 -0.749 0.000 1.180 371 A HN 0.867 nan 8.150 nan 0.000 0.500 372 E N 1.893 121.962 120.200 -0.219 0.000 2.340 372 E HA 0.521 4.911 4.350 0.066 0.000 0.273 372 E C -1.389 175.138 176.600 -0.122 0.000 0.891 372 E CA -0.651 55.651 56.400 -0.163 0.000 0.757 372 E CB 1.720 31.343 29.700 -0.128 0.000 1.231 372 E HN 0.856 nan 8.360 nan 0.000 0.439 373 N N 1.690 120.327 118.700 -0.104 0.000 2.853 373 N HA 0.101 4.880 4.740 0.066 0.000 0.258 373 N C 0.168 175.600 175.510 -0.130 0.000 1.444 373 N CA -0.738 52.250 53.050 -0.103 0.000 0.837 373 N CB 0.889 39.328 38.487 -0.081 0.000 1.489 373 N HN 0.506 nan 8.380 nan 0.000 0.529 374 K N -0.889 119.377 120.400 -0.223 0.000 2.304 374 K HA -0.208 4.151 4.320 0.066 0.000 0.204 374 K C 0.105 176.470 176.600 -0.392 0.000 1.044 374 K CA 1.633 57.713 56.287 -0.345 0.000 0.932 374 K CB -0.224 31.980 32.500 -0.494 0.000 0.735 374 K HN 0.554 nan 8.250 nan 0.000 0.468 375 H N -1.616 117.455 119.070 0.002 0.000 2.622 375 H HA 0.284 4.882 4.556 0.071 0.000 0.269 375 H C 0.868 176.203 175.328 0.012 0.000 0.977 375 H CA 0.777 56.837 56.048 0.020 0.000 1.179 375 H CB 1.186 30.976 29.762 0.048 0.000 1.458 375 H HN 0.371 nan 8.280 nan 0.000 0.531 376 G N -0.177 108.663 108.800 0.067 0.000 2.313 376 G HA2 0.291 4.290 3.960 0.066 0.000 0.296 376 G HA3 0.291 4.290 3.960 0.066 0.000 0.296 376 G C -1.407 173.482 174.900 -0.018 0.000 1.356 376 G CA -0.657 44.472 45.100 0.048 0.000 0.833 376 G HN 0.040 nan 8.290 nan 0.000 0.552 377 T N -0.346 114.201 114.554 -0.012 0.000 2.933 377 T HA 0.736 5.125 4.350 0.066 0.000 0.305 377 T C -0.382 174.272 174.700 -0.077 0.000 1.092 377 T CA -0.171 61.879 62.100 -0.083 0.000 1.008 377 T CB 1.676 70.531 68.868 -0.022 0.000 1.102 377 T HN 1.714 nan 8.240 nan 0.000 0.469 378 V N 0.103 119.872 119.914 -0.242 0.000 2.962 378 V HA 0.842 5.002 4.120 0.066 0.000 0.313 378 V C -1.893 174.206 176.094 0.009 0.000 1.099 378 V CA -1.078 61.137 62.300 -0.142 0.000 0.971 378 V CB 1.542 33.032 31.823 -0.556 0.000 1.028 378 V HN 0.824 nan 8.190 nan 0.000 0.430 379 Y N 1.240 121.719 120.300 0.297 0.000 2.485 379 Y HA 0.898 5.487 4.550 0.065 0.000 0.345 379 Y C 0.327 176.466 175.900 0.398 0.000 0.998 379 Y CA -0.270 58.041 58.100 0.353 0.000 1.059 379 Y CB 2.466 41.017 38.460 0.151 0.000 1.234 379 Y HN 1.138 nan 8.280 nan 0.000 0.461 380 A N 1.646 124.594 122.820 0.213 0.000 2.398 380 A HA 0.793 5.153 4.320 0.066 0.000 0.301 380 A C -0.923 176.588 177.584 -0.122 0.000 1.041 380 A CA -0.540 51.376 52.037 -0.203 0.000 0.711 380 A CB 1.151 19.566 19.000 -0.975 0.000 1.240 380 A HN 0.741 nan 8.150 nan 0.000 0.420 381 S N 0.693 116.349 115.700 -0.074 0.000 2.599 381 S HA 0.974 5.484 4.470 0.066 0.000 0.287 381 S C -0.450 174.104 174.600 -0.077 0.000 1.105 381 S CA -0.103 58.085 58.200 -0.019 0.000 0.899 381 S CB 1.943 65.189 63.200 0.078 0.000 1.100 381 S HN 2.452 nan 8.310 nan 0.000 0.482 382 A N 0.695 123.499 122.820 -0.027 0.000 2.612 382 A HA 0.739 5.099 4.320 0.066 0.000 0.293 382 A C -1.332 176.367 177.584 0.192 0.000 1.075 382 A CA -0.694 51.333 52.037 -0.017 0.000 0.680 382 A CB 1.407 20.261 19.000 -0.244 0.000 1.279 382 A HN 0.938 nan 8.150 nan 0.000 0.411 383 E N 0.814 121.142 120.200 0.213 0.000 2.151 383 E HA 0.518 4.908 4.350 0.066 0.000 0.275 383 E C -1.568 175.231 176.600 0.331 0.000 0.936 383 E CA -0.651 55.915 56.400 0.277 0.000 0.777 383 E CB 1.228 31.027 29.700 0.164 0.000 1.108 383 E HN 0.601 nan 8.360 nan 0.000 0.401 384 L N 4.214 125.653 121.223 0.360 0.000 2.275 384 L HA 0.402 4.781 4.340 0.066 0.000 0.288 384 L C -0.910 175.974 176.870 0.022 0.000 1.046 384 L CA 0.084 54.980 54.840 0.093 0.000 0.805 384 L CB 1.690 43.605 42.059 -0.240 0.000 1.193 384 L HN 0.448 nan 8.230 nan 0.000 0.426 385 T N 5.062 119.592 114.554 -0.040 0.000 2.963 385 T HA 0.373 4.762 4.350 0.066 0.000 0.343 385 T C -0.450 174.195 174.700 -0.092 0.000 1.146 385 T CA -0.345 61.733 62.100 -0.037 0.000 1.016 385 T CB 0.650 69.516 68.868 -0.003 0.000 1.046 385 T HN 0.328 nan 8.240 nan 0.000 0.496 386 V N 5.145 124.994 119.914 -0.107 0.000 2.427 386 V HA 0.250 4.409 4.120 0.066 0.000 0.268 386 V C 0.241 176.290 176.094 -0.076 0.000 1.046 386 V CA -0.350 61.876 62.300 -0.124 0.000 0.970 386 V CB 0.520 32.261 31.823 -0.138 0.000 1.001 386 V HN 0.768 nan 8.190 nan 0.000 0.476 387 Q N 3.275 123.033 119.800 -0.070 0.000 2.337 387 Q HA 0.724 5.103 4.340 0.066 0.000 0.266 387 Q C 0.122 176.094 176.000 -0.046 0.000 1.023 387 Q CA -0.628 55.147 55.803 -0.048 0.000 0.829 387 Q CB 2.397 31.112 28.738 -0.038 0.000 1.306 387 Q HN 0.839 nan 8.270 nan 0.000 0.449 388 A N 0.000 122.799 122.820 -0.036 0.000 2.254 388 A HA 0.000 4.359 4.320 0.066 0.000 0.244 388 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 388 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486