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 3iv2_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSAWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 P HA 0.346 nan 4.420 nan 0.000 0.266 2 P C 0.554 177.940 177.300 0.144 0.000 1.193 2 P CA 0.089 63.227 63.100 0.063 0.000 0.770 2 P CB 0.394 32.084 31.700 -0.015 0.000 0.836 3 R N 0.009 120.582 120.500 0.120 0.000 2.153 3 R HA 0.098 4.817 4.340 0.633 0.000 0.218 3 R C 0.208 176.645 176.300 0.229 0.000 1.072 3 R CA 0.749 56.983 56.100 0.224 0.000 0.990 3 R CB 0.148 30.595 30.300 0.244 0.000 0.889 3 R HN 0.476 nan 8.270 nan 0.000 0.452 4 S N -0.764 114.903 115.700 -0.055 0.000 2.599 4 S HA 0.634 5.483 4.470 0.633 0.000 0.287 4 S C -1.157 173.081 174.600 -0.604 0.000 1.105 4 S CA -0.853 57.130 58.200 -0.362 0.000 0.899 4 S CB 3.043 66.039 63.200 -0.339 0.000 1.100 4 S HN -0.166 nan 8.310 nan 0.000 0.482 5 V N 1.630 121.035 119.914 -0.850 0.000 2.817 5 V HA 0.587 5.086 4.120 0.633 0.000 0.303 5 V C -1.770 173.927 176.094 -0.663 0.000 1.151 5 V CA -0.561 61.237 62.300 -0.837 0.000 0.929 5 V CB 2.213 33.430 31.823 -1.011 0.000 1.030 5 V HN 0.969 nan 8.190 nan 0.000 0.427 6 D N 2.487 122.502 120.400 -0.641 0.000 2.478 6 D HA 0.309 5.329 4.640 0.633 0.000 0.240 6 D C -0.179 175.888 176.300 -0.388 0.000 1.364 6 D CA -0.397 53.366 54.000 -0.395 0.000 0.987 6 D CB 1.248 41.901 40.800 -0.246 0.000 1.328 6 D HN 0.447 nan 8.370 nan 0.000 0.584 7 W N 2.727 123.961 121.300 -0.110 0.000 2.658 7 W HA 0.122 5.160 4.660 0.630 0.000 0.263 7 W C 2.177 178.684 176.519 -0.020 0.000 1.274 7 W CA -0.183 57.078 57.345 -0.140 0.000 1.343 7 W CB 0.292 29.632 29.460 -0.201 0.000 1.106 7 W HN 0.278 nan 8.180 nan 0.000 0.615 8 R N 0.754 121.355 120.500 0.169 0.000 2.083 8 R HA -0.186 4.534 4.340 0.633 0.000 0.237 8 R C 1.740 178.073 176.300 0.055 0.000 1.137 8 R CA 1.825 57.984 56.100 0.097 0.000 0.951 8 R CB -0.717 29.592 30.300 0.016 0.000 0.851 8 R HN 0.289 nan 8.270 nan 0.000 0.434 9 E N 0.566 120.767 120.200 0.001 0.000 2.171 9 E HA -0.180 4.550 4.350 0.633 0.000 0.197 9 E C 1.479 178.113 176.600 0.056 0.000 0.997 9 E CA 1.038 57.432 56.400 -0.010 0.000 0.810 9 E CB 0.115 29.771 29.700 -0.072 0.000 0.738 9 E HN 0.258 nan 8.360 nan 0.000 0.467 10 K N -0.919 119.561 120.400 0.134 0.000 2.404 10 K HA 0.077 4.776 4.320 0.633 0.000 0.194 10 K C 1.047 177.919 176.600 0.453 0.000 1.023 10 K CA 0.733 57.207 56.287 0.311 0.000 1.094 10 K CB 1.211 33.941 32.500 0.384 0.000 0.841 10 K HN 0.241 nan 8.250 nan 0.000 0.523 11 G N 1.239 110.157 108.800 0.196 0.000 2.131 11 G HA2 -0.267 4.072 3.960 0.633 0.000 0.223 11 G HA3 -0.267 4.072 3.960 0.633 0.000 0.223 11 G C 0.297 174.692 174.900 -0.841 0.000 0.990 11 G CA -0.207 44.764 45.100 -0.215 0.000 0.671 11 G HN 0.274 nan 8.290 nan 0.000 0.521 12 Y N -0.368 119.688 120.300 -0.407 0.000 2.511 12 Y HA 0.442 5.371 4.550 0.632 0.000 0.279 12 Y C 1.286 177.068 175.900 -0.198 0.000 1.157 12 Y CA 0.426 58.336 58.100 -0.317 0.000 1.300 12 Y CB 0.900 39.402 38.460 0.069 0.000 1.052 12 Y HN 0.194 nan 8.280 nan 0.000 0.529 13 V N 0.807 120.720 119.914 -0.002 0.000 2.525 13 V HA 0.247 4.746 4.120 0.633 0.000 0.299 13 V C 0.124 176.239 176.094 0.035 0.000 1.034 13 V CA -1.214 61.130 62.300 0.073 0.000 0.863 13 V CB 1.394 33.322 31.823 0.174 0.000 0.999 13 V HN 0.199 nan 8.190 nan 0.000 0.423 14 T N 3.940 118.516 114.554 0.036 0.000 2.766 14 T HA 0.428 5.158 4.350 0.633 0.000 0.295 14 T C -2.296 172.451 174.700 0.079 0.000 1.024 14 T CA -1.199 60.923 62.100 0.038 0.000 1.018 14 T CB 0.721 69.609 68.868 0.034 0.000 1.002 14 T HN 0.433 nan 8.240 nan 0.000 0.532 15 P HA 0.237 nan 4.420 nan 0.000 0.271 15 P C -0.461 176.891 177.300 0.087 0.000 1.233 15 P CA -0.636 62.522 63.100 0.097 0.000 0.789 15 P CB 0.247 31.992 31.700 0.075 0.000 0.951 16 V N 2.183 122.152 119.914 0.092 0.000 2.655 16 V HA 0.038 4.537 4.120 0.633 0.000 0.300 16 V C 0.773 176.883 176.094 0.027 0.000 1.044 16 V CA 0.650 62.968 62.300 0.032 0.000 1.095 16 V CB -0.173 31.666 31.823 0.026 0.000 0.952 16 V HN 0.480 nan 8.190 nan 0.000 0.485 17 K N 3.258 123.652 120.400 -0.010 0.000 2.280 17 K HA 0.496 5.196 4.320 0.633 0.000 0.234 17 K C -0.496 176.001 176.600 -0.172 0.000 1.028 17 K CA -1.007 55.270 56.287 -0.017 0.000 0.882 17 K CB 1.070 33.647 32.500 0.129 0.000 1.194 17 K HN 0.533 nan 8.250 nan 0.000 0.458 18 N N 1.668 120.247 118.700 -0.201 0.000 2.399 18 N HA 0.023 5.143 4.740 0.633 0.000 0.284 18 N C 0.031 175.307 175.510 -0.390 0.000 1.025 18 N CA -0.239 52.671 53.050 -0.233 0.000 0.885 18 N CB 1.627 40.091 38.487 -0.038 0.000 1.339 18 N HN 0.670 nan 8.380 nan 0.000 0.487 19 Q N 2.583 122.025 119.800 -0.596 0.000 2.378 19 Q HA 0.171 4.891 4.340 0.633 0.000 0.205 19 Q C 0.909 176.988 176.000 0.131 0.000 0.954 19 Q CA 0.672 56.183 55.803 -0.487 0.000 0.901 19 Q CB 0.022 28.461 28.738 -0.497 0.000 0.981 19 Q HN 0.716 nan 8.270 nan 0.000 0.483 20 G N 1.289 110.115 108.800 0.044 0.000 2.539 20 G HA2 -0.303 4.036 3.960 0.633 0.000 0.256 20 G HA3 -0.303 4.036 3.960 0.633 0.000 0.256 20 G C 0.099 174.989 174.900 -0.017 0.000 1.233 20 G CA 0.176 45.305 45.100 0.048 0.000 0.936 20 G HN 0.299 nan 8.290 nan 0.000 0.571 21 Q N -0.539 119.257 119.800 -0.008 0.000 2.320 21 Q HA 0.186 4.905 4.340 0.633 0.000 0.201 21 Q C 1.263 177.269 176.000 0.010 0.000 0.910 21 Q CA 0.626 56.409 55.803 -0.034 0.000 0.946 21 Q CB -0.189 28.527 28.738 -0.037 0.000 1.062 21 Q HN 0.770 nan 8.270 nan 0.000 0.503 22 c N 0.683 119.321 118.600 0.063 0.000 2.415 22 c HA 0.631 5.580 4.570 0.633 0.000 0.369 22 c C 1.395 175.565 174.090 0.134 0.000 1.279 22 c CA -0.599 55.791 56.329 0.103 0.000 1.886 22 c CB 0.062 42.655 42.510 0.139 0.000 2.468 22 c HN 0.562 nan 8.230 nan 0.000 0.553 23 G N 4.748 113.632 108.800 0.139 0.000 3.102 23 G HA2 0.290 4.630 3.960 0.633 0.000 0.264 23 G HA3 0.290 4.630 3.960 0.633 0.000 0.264 23 G C 0.787 175.839 174.900 0.252 0.000 0.788 23 G CA 0.399 45.608 45.100 0.182 0.000 2.029 23 G HN 1.239 nan 8.290 nan 0.000 0.608 24 S N -0.653 115.137 115.700 0.150 0.000 2.663 24 S HA 0.425 5.275 4.470 0.633 0.000 0.243 24 S C 1.899 176.319 174.600 -0.300 0.000 1.009 24 S CA 0.434 58.553 58.200 -0.136 0.000 0.988 24 S CB 1.043 64.241 63.200 -0.003 0.000 0.896 24 S HN 0.499 nan 8.310 nan 0.000 0.502 25 A N 2.720 125.521 122.820 -0.031 0.000 1.978 25 A HA -0.050 4.650 4.320 0.633 0.000 0.220 25 A C 1.949 179.450 177.584 -0.139 0.000 1.170 25 A CA 1.340 53.333 52.037 -0.073 0.000 0.636 25 A CB -1.324 17.582 19.000 -0.158 0.000 0.810 25 A HN 0.954 nan 8.150 nan 0.000 0.448 26 W N -0.779 120.486 121.300 -0.058 0.000 2.350 26 W HA -0.097 4.942 4.660 0.633 0.000 0.289 26 W C 1.817 178.248 176.519 -0.147 0.000 1.215 26 W CA 1.241 58.506 57.345 -0.133 0.000 1.236 26 W CB -1.114 28.262 29.460 -0.139 0.000 1.130 26 W HN 0.387 nan 8.180 nan 0.000 0.541 27 A N 0.626 122.861 122.820 -0.976 0.000 1.930 27 A HA 0.001 4.701 4.320 0.633 0.000 0.215 27 A C 1.816 179.038 177.584 -0.603 0.000 1.176 27 A CA 1.081 52.517 52.037 -1.001 0.000 0.632 27 A CB -1.267 16.825 19.000 -1.513 0.000 0.819 27 A HN 0.193 nan 8.150 nan 0.000 0.445 28 F N 0.030 119.707 119.950 -0.455 0.000 2.206 28 F HA -0.087 4.827 4.527 0.646 0.000 0.298 28 F C 2.923 178.592 175.800 -0.218 0.000 1.090 28 F CA 1.388 59.196 58.000 -0.320 0.000 1.323 28 F CB -0.463 38.342 39.000 -0.327 0.000 1.028 28 F HN 0.255 nan 8.300 nan 0.000 0.492 29 S N 0.022 115.692 115.700 -0.049 0.000 2.356 29 S HA -0.204 4.645 4.470 0.633 0.000 0.223 29 S C 2.344 176.944 174.600 0.000 0.000 1.032 29 S CA 1.286 59.456 58.200 -0.049 0.000 1.005 29 S CB -0.586 62.560 63.200 -0.089 0.000 0.867 29 S HN 0.294 nan 8.310 nan 0.000 0.449 30 A N 0.912 123.692 122.820 -0.065 0.000 1.877 30 A HA -0.088 4.612 4.320 0.633 0.000 0.216 30 A C 2.500 180.170 177.584 0.145 0.000 1.186 30 A CA 2.502 54.525 52.037 -0.024 0.000 0.620 30 A CB -1.740 17.095 19.000 -0.274 0.000 0.822 30 A HN 0.790 nan 8.150 nan 0.000 0.443 31 T N -2.400 112.140 114.554 -0.023 0.000 2.788 31 T HA 0.001 4.731 4.350 0.633 0.000 0.268 31 T C 1.933 176.656 174.700 0.038 0.000 1.044 31 T CA 1.590 63.681 62.100 -0.014 0.000 1.139 31 T CB -1.072 67.700 68.868 -0.159 0.000 0.867 31 T HN 0.465 nan 8.240 nan 0.000 0.454 32 G N 1.564 110.383 108.800 0.033 0.000 2.476 32 G HA2 -0.043 4.296 3.960 0.633 0.000 0.218 32 G HA3 -0.043 4.296 3.960 0.633 0.000 0.218 32 G C 1.910 176.863 174.900 0.089 0.000 1.164 32 G CA 1.017 46.152 45.100 0.058 0.000 0.768 32 G HN 0.770 nan 8.290 nan 0.000 0.560 33 A N -0.108 122.796 122.820 0.140 0.000 1.929 33 A HA 0.207 4.906 4.320 0.633 0.000 0.216 33 A C 2.318 179.952 177.584 0.083 0.000 1.176 33 A CA 1.474 53.590 52.037 0.132 0.000 0.628 33 A CB -0.319 18.826 19.000 0.241 0.000 0.816 33 A HN 0.380 nan 8.150 nan 0.000 0.444 34 L N 0.148 121.450 121.223 0.133 0.000 2.109 34 L HA -0.060 4.660 4.340 0.633 0.000 0.207 34 L C 2.100 179.011 176.870 0.069 0.000 1.086 34 L CA 2.079 56.971 54.840 0.087 0.000 0.760 34 L CB -0.672 41.479 42.059 0.153 0.000 0.910 34 L HN 0.499 nan 8.230 nan 0.000 0.437 35 E N -0.760 119.483 120.200 0.072 0.000 2.085 35 E HA -0.196 4.533 4.350 0.633 0.000 0.194 35 E C 2.074 178.716 176.600 0.071 0.000 0.994 35 E CA 1.097 57.534 56.400 0.061 0.000 0.801 35 E CB -0.518 29.209 29.700 0.045 0.000 0.743 35 E HN 0.656 nan 8.360 nan 0.000 0.453 36 G N 0.792 109.641 108.800 0.082 0.000 2.421 36 G HA2 -0.273 4.066 3.960 0.633 0.000 0.216 36 G HA3 -0.273 4.066 3.960 0.633 0.000 0.216 36 G C 1.532 176.497 174.900 0.109 0.000 1.171 36 G CA 0.488 45.673 45.100 0.142 0.000 0.775 36 G HN 0.090 nan 8.290 nan 0.000 0.543 37 Q N -0.344 119.484 119.800 0.047 0.000 2.172 37 Q HA 0.113 4.832 4.340 0.633 0.000 0.200 37 Q C 2.700 178.703 176.000 0.006 0.000 0.964 37 Q CA 0.553 56.366 55.803 0.017 0.000 0.855 37 Q CB -0.333 28.402 28.738 -0.005 0.000 0.918 37 Q HN 0.367 nan 8.270 nan 0.000 0.444 38 M N -0.645 118.970 119.600 0.026 0.000 2.175 38 M HA -0.095 4.765 4.480 0.633 0.000 0.264 38 M C 1.977 178.280 176.300 0.005 0.000 1.063 38 M CA 0.924 56.237 55.300 0.021 0.000 1.119 38 M CB -1.094 31.534 32.600 0.048 0.000 1.377 38 M HN 0.110 nan 8.290 nan 0.000 0.415 39 F N 1.311 121.158 119.950 -0.171 0.000 2.069 39 F HA -0.238 4.670 4.527 0.635 0.000 0.298 39 F C 2.698 178.286 175.800 -0.352 0.000 1.113 39 F CA 2.015 59.839 58.000 -0.293 0.000 1.214 39 F CB -0.506 38.216 39.000 -0.464 0.000 0.978 39 F HN 0.100 nan 8.300 nan 0.000 0.474 40 R N 0.591 120.879 120.500 -0.353 0.000 2.103 40 R HA -0.264 4.455 4.340 0.633 0.000 0.242 40 R C 2.408 178.580 176.300 -0.214 0.000 1.142 40 R CA 2.247 58.187 56.100 -0.267 0.000 0.960 40 R CB -0.421 29.876 30.300 -0.005 0.000 0.858 40 R HN 0.407 nan 8.270 nan 0.000 0.439 41 K N -0.758 119.552 120.400 -0.151 0.000 2.076 41 K HA -0.068 4.632 4.320 0.633 0.000 0.204 41 K C 1.692 178.213 176.600 -0.131 0.000 1.051 41 K CA 1.749 57.973 56.287 -0.105 0.000 0.949 41 K CB 0.106 32.573 32.500 -0.056 0.000 0.726 41 K HN 0.370 nan 8.250 nan 0.000 0.443 42 T N -4.607 109.849 114.554 -0.164 0.000 3.000 42 T HA 0.260 4.989 4.350 0.633 0.000 0.248 42 T C 1.406 175.975 174.700 -0.219 0.000 1.034 42 T CA 0.522 62.539 62.100 -0.138 0.000 1.060 42 T CB 0.554 69.380 68.868 -0.070 0.000 0.983 42 T HN 0.380 nan 8.240 nan 0.000 0.482 43 G N 1.784 110.321 108.800 -0.439 0.000 2.179 43 G HA2 -0.246 4.094 3.960 0.633 0.000 0.260 43 G HA3 -0.246 4.094 3.960 0.633 0.000 0.260 43 G C 0.112 174.828 174.900 -0.307 0.000 0.977 43 G CA -0.008 44.689 45.100 -0.672 0.000 0.641 43 G HN 0.699 nan 8.290 nan 0.000 0.533 44 R N -0.342 120.131 120.500 -0.045 0.000 2.265 44 R HA 0.574 5.294 4.340 0.633 0.000 0.328 44 R C -0.411 176.073 176.300 0.307 0.000 0.969 44 R CA -0.848 55.348 56.100 0.161 0.000 0.832 44 R CB 1.460 31.803 30.300 0.071 0.000 1.139 44 R HN 0.163 nan 8.270 nan 0.000 0.457 45 L N 5.777 127.208 121.223 0.347 0.000 2.283 45 L HA 0.386 5.106 4.340 0.633 0.000 0.287 45 L C -0.917 176.002 176.870 0.081 0.000 1.073 45 L CA 0.327 55.253 54.840 0.143 0.000 0.822 45 L CB 0.417 42.406 42.059 -0.117 0.000 1.186 45 L HN 0.561 nan 8.230 nan 0.000 0.436 46 I N 4.148 124.762 120.570 0.074 0.000 2.439 46 I HA 0.209 4.758 4.170 0.633 0.000 0.285 46 I C 0.207 176.354 176.117 0.049 0.000 1.021 46 I CA -0.601 60.737 61.300 0.062 0.000 1.091 46 I CB 1.794 39.837 38.000 0.072 0.000 1.242 46 I HN 0.533 nan 8.210 nan 0.000 0.439 47 S N 6.697 122.421 115.700 0.040 0.000 2.563 47 S HA 0.283 5.133 4.470 0.633 0.000 0.294 47 S C -0.211 174.404 174.600 0.025 0.000 1.279 47 S CA 0.069 58.286 58.200 0.028 0.000 1.069 47 S CB 0.103 63.321 63.200 0.030 0.000 0.828 47 S HN 0.368 nan 8.310 nan 0.000 0.497 48 L N 3.387 124.608 121.223 -0.003 0.000 2.332 48 L HA 0.488 5.207 4.340 0.633 0.000 0.269 48 L C 0.447 177.269 176.870 -0.079 0.000 1.016 48 L CA -0.792 54.042 54.840 -0.009 0.000 0.809 48 L CB 1.727 43.787 42.059 0.001 0.000 1.280 48 L HN 0.567 nan 8.230 nan 0.000 0.447 49 S N 0.111 115.766 115.700 -0.074 0.000 2.400 49 S HA 0.121 4.971 4.470 0.633 0.000 0.295 49 S C 0.680 175.100 174.600 -0.299 0.000 1.113 49 S CA -0.549 57.553 58.200 -0.162 0.000 1.064 49 S CB 0.486 63.597 63.200 -0.148 0.000 0.990 49 S HN 0.609 nan 8.310 nan 0.000 0.502 50 E N 3.220 123.158 120.200 -0.438 0.000 2.077 50 E HA -0.168 4.562 4.350 0.633 0.000 0.193 50 E C 1.903 178.254 176.600 -0.415 0.000 0.989 50 E CA 1.265 57.297 56.400 -0.614 0.000 0.800 50 E CB -0.148 28.839 29.700 -1.188 0.000 0.746 50 E HN 0.723 nan 8.360 nan 0.000 0.452 51 Q N 0.674 120.306 119.800 -0.282 0.000 2.084 51 Q HA -0.187 4.532 4.340 0.633 0.000 0.202 51 Q C 1.868 177.525 176.000 -0.570 0.000 0.978 51 Q CA 1.570 57.204 55.803 -0.281 0.000 0.844 51 Q CB -0.396 28.238 28.738 -0.173 0.000 0.898 51 Q HN 0.176 nan 8.270 nan 0.000 0.426 52 N N -0.192 117.926 118.700 -0.969 0.000 2.060 52 N HA -0.196 4.924 4.740 0.633 0.000 0.195 52 N C 1.559 176.845 175.510 -0.373 0.000 1.028 52 N CA 1.716 54.327 53.050 -0.733 0.000 0.861 52 N CB -0.314 37.941 38.487 -0.386 0.000 1.029 52 N HN 0.380 nan 8.380 nan 0.000 0.428 53 L N -0.376 120.646 121.223 -0.334 0.000 2.072 53 L HA -0.088 4.632 4.340 0.633 0.000 0.205 53 L C 2.410 179.240 176.870 -0.067 0.000 1.079 53 L CA 0.627 55.311 54.840 -0.260 0.000 0.752 53 L CB -0.408 41.525 42.059 -0.210 0.000 0.906 53 L HN -0.008 nan 8.230 nan 0.000 0.436 54 V N -0.065 119.788 119.914 -0.101 0.000 2.343 54 V HA -0.274 4.225 4.120 0.633 0.000 0.247 54 V C 2.041 178.171 176.094 0.059 0.000 1.051 54 V CA 1.874 64.226 62.300 0.086 0.000 1.036 54 V CB -0.487 31.337 31.823 0.002 0.000 0.654 54 V HN 0.433 nan 8.190 nan 0.000 0.451 55 D N -0.831 119.553 120.400 -0.026 0.000 2.149 55 D HA -0.097 4.923 4.640 0.633 0.000 0.201 55 D C 1.837 178.129 176.300 -0.013 0.000 0.972 55 D CA 1.580 55.591 54.000 0.018 0.000 0.835 55 D CB -0.145 40.715 40.800 0.100 0.000 0.966 55 D HN 0.498 nan 8.370 nan 0.000 0.476 56 c N -0.215 118.306 118.600 -0.132 0.000 3.403 56 c HA 0.172 5.121 4.570 0.633 0.000 0.317 56 c C 1.865 175.751 174.090 -0.340 0.000 1.346 56 c CA -0.032 56.194 56.329 -0.173 0.000 1.743 56 c CB -0.336 42.101 42.510 -0.123 0.000 2.308 56 c HN 0.274 nan 8.230 nan 0.000 0.675 57 S N 0.486 115.934 115.700 -0.421 0.000 2.583 57 S HA 0.232 5.081 4.470 0.633 0.000 0.239 57 S C 1.494 175.995 174.600 -0.165 0.000 0.966 57 S CA 0.614 58.600 58.200 -0.357 0.000 0.973 57 S CB -0.201 62.768 63.200 -0.385 0.000 0.794 57 S HN 0.510 nan 8.310 nan 0.000 0.463 58 G N 3.229 111.958 108.800 -0.118 0.000 2.476 58 G HA2 -0.126 4.214 3.960 0.633 0.000 0.218 58 G HA3 -0.126 4.214 3.960 0.633 0.000 0.218 58 G C -0.749 174.082 174.900 -0.115 0.000 1.164 58 G CA 0.815 45.852 45.100 -0.106 0.000 0.768 58 G HN 0.543 nan 8.290 nan 0.000 0.560 59 P HA -0.012 nan 4.420 nan 0.000 0.222 59 P C 1.433 178.658 177.300 -0.125 0.000 1.147 59 P CA 0.917 63.976 63.100 -0.067 0.000 0.790 59 P CB 0.115 31.811 31.700 -0.008 0.000 0.780 60 Q N -1.889 117.821 119.800 -0.150 0.000 2.425 60 Q HA 0.293 5.013 4.340 0.633 0.000 0.204 60 Q C 1.406 177.013 176.000 -0.655 0.000 0.933 60 Q CA 0.925 56.565 55.803 -0.272 0.000 0.939 60 Q CB -0.335 28.331 28.738 -0.120 0.000 1.044 60 Q HN 0.226 nan 8.270 nan 0.000 0.513 61 G N -0.774 107.718 108.800 -0.513 0.000 2.205 61 G HA2 -0.178 4.162 3.960 0.633 0.000 0.180 61 G HA3 -0.178 4.162 3.960 0.633 0.000 0.180 61 G C -0.099 174.617 174.900 -0.307 0.000 1.004 61 G CA -0.548 44.201 45.100 -0.585 0.000 0.670 61 G HN 0.190 nan 8.290 nan 0.000 0.496 62 N N 0.927 119.449 118.700 -0.297 0.000 2.503 62 N HA 0.442 5.562 4.740 0.633 0.000 0.267 62 N C 0.452 175.794 175.510 -0.281 0.000 1.214 62 N CA 0.192 52.993 53.050 -0.416 0.000 0.959 62 N CB 0.787 38.824 38.487 -0.750 0.000 1.142 62 N HN 0.473 nan 8.380 nan 0.000 0.455 63 E N 0.369 120.403 120.200 -0.276 0.000 2.989 63 E HA 0.250 4.980 4.350 0.633 0.000 0.207 63 E C 0.925 177.550 176.600 0.042 0.000 0.989 63 E CA -0.496 55.848 56.400 -0.092 0.000 1.186 63 E CB 0.099 29.753 29.700 -0.077 0.000 1.141 63 E HN 0.816 nan 8.360 nan 0.000 0.454 64 G N 0.991 109.889 108.800 0.163 0.000 2.622 64 G HA2 -0.424 3.916 3.960 0.633 0.000 0.307 64 G HA3 -0.424 3.916 3.960 0.633 0.000 0.307 64 G C 1.104 176.241 174.900 0.395 0.000 1.226 64 G CA 0.360 45.650 45.100 0.317 0.000 0.997 64 G HN 0.456 nan 8.290 nan 0.000 0.551 65 c N 1.741 120.478 118.600 0.228 0.000 2.539 65 c HA 0.180 5.129 4.570 0.633 0.000 0.271 65 c C 2.159 176.357 174.090 0.181 0.000 1.412 65 c CA 0.790 57.241 56.329 0.203 0.000 1.729 65 c CB -1.419 41.160 42.510 0.116 0.000 1.739 65 c HN 0.562 nan 8.230 nan 0.000 0.570 66 N N 0.655 119.448 118.700 0.155 0.000 2.280 66 N HA 0.254 5.373 4.740 0.633 0.000 0.192 66 N C 0.857 176.425 175.510 0.096 0.000 1.109 66 N CA 0.927 54.037 53.050 0.100 0.000 0.855 66 N CB 0.640 39.157 38.487 0.050 0.000 0.974 66 N HN 0.627 nan 8.380 nan 0.000 0.482 67 G N -0.915 107.990 108.800 0.175 0.000 2.384 67 G HA2 0.334 4.674 3.960 0.633 0.000 0.668 67 G HA3 0.334 4.674 3.960 0.633 0.000 0.668 67 G C -0.483 174.170 174.900 -0.411 0.000 1.280 67 G CA -0.463 44.686 45.100 0.082 0.000 0.992 67 G HN 0.532 nan 8.290 nan 0.000 0.512 68 G N -1.869 106.544 108.800 -0.645 0.000 2.343 68 G HA2 0.582 4.922 3.960 0.633 0.000 0.289 68 G HA3 0.582 4.922 3.960 0.633 0.000 0.289 68 G C -1.885 172.582 174.900 -0.722 0.000 1.295 68 G CA -0.119 44.284 45.100 -1.161 0.000 0.869 68 G HN 1.547 nan 8.290 nan 0.000 0.522 69 L N 0.360 121.166 121.223 -0.696 0.000 2.505 69 L HA 0.309 5.028 4.340 0.633 0.000 0.266 69 L C 1.175 177.792 176.870 -0.422 0.000 0.954 69 L CA -0.910 53.608 54.840 -0.536 0.000 0.852 69 L CB 2.177 43.634 42.059 -1.003 0.000 1.282 69 L HN 0.712 nan 8.230 nan 0.000 0.403 70 M N 0.990 120.385 119.600 -0.342 0.000 2.108 70 M HA -0.215 4.645 4.480 0.633 0.000 0.257 70 M C 1.272 176.998 176.300 -0.955 0.000 1.071 70 M CA 1.983 56.947 55.300 -0.560 0.000 1.093 70 M CB -0.395 31.955 32.600 -0.417 0.000 1.345 70 M HN 0.539 nan 8.290 nan 0.000 0.403 71 D N -1.134 118.826 120.400 -0.735 0.000 2.144 71 D HA -0.153 4.866 4.640 0.633 0.000 0.199 71 D C 1.985 177.926 176.300 -0.598 0.000 0.984 71 D CA 1.273 54.735 54.000 -0.896 0.000 0.834 71 D CB -0.262 40.070 40.800 -0.781 0.000 0.955 71 D HN 0.350 nan 8.370 nan 0.000 0.465 72 Y N 1.081 121.105 120.300 -0.461 0.000 2.181 72 Y HA -0.026 4.904 4.550 0.633 0.000 0.288 72 Y C 2.476 178.250 175.900 -0.210 0.000 1.146 72 Y CA 0.296 58.218 58.100 -0.295 0.000 1.164 72 Y CB -1.233 37.036 38.460 -0.320 0.000 0.982 72 Y HN -0.087 nan 8.280 nan 0.000 0.515 73 A N 0.033 122.786 122.820 -0.112 0.000 1.908 73 A HA -0.189 4.511 4.320 0.633 0.000 0.218 73 A C 1.998 179.609 177.584 0.046 0.000 1.181 73 A CA 1.762 53.784 52.037 -0.026 0.000 0.627 73 A CB -1.241 17.713 19.000 -0.077 0.000 0.818 73 A HN 0.319 nan 8.150 nan 0.000 0.445 74 F N -0.423 119.524 119.950 -0.006 0.000 2.234 74 F HA -0.083 4.823 4.527 0.632 0.000 0.299 74 F C 2.497 178.359 175.800 0.103 0.000 1.087 74 F CA 1.362 59.372 58.000 0.018 0.000 1.340 74 F CB -0.987 37.961 39.000 -0.087 0.000 1.031 74 F HN 0.296 nan 8.300 nan 0.000 0.500 75 Q N -0.445 119.502 119.800 0.245 0.000 2.079 75 Q HA -0.221 4.499 4.340 0.633 0.000 0.200 75 Q C 2.176 178.271 176.000 0.157 0.000 0.974 75 Q CA 1.533 57.489 55.803 0.254 0.000 0.840 75 Q CB -0.831 28.053 28.738 0.244 0.000 0.898 75 Q HN 0.488 nan 8.270 nan 0.000 0.430 76 Y N -0.240 120.088 120.300 0.046 0.000 2.081 76 Y HA -0.252 4.678 4.550 0.634 0.000 0.280 76 Y C 1.859 177.761 175.900 0.004 0.000 1.163 76 Y CA 1.996 60.099 58.100 0.005 0.000 1.135 76 Y CB -0.558 37.898 38.460 -0.007 0.000 0.970 76 Y HN -0.002 nan 8.280 nan 0.000 0.498 77 V N 1.095 120.982 119.914 -0.046 0.000 2.332 77 V HA -0.372 4.127 4.120 0.633 0.000 0.248 77 V C 2.494 178.496 176.094 -0.155 0.000 1.055 77 V CA 2.368 64.583 62.300 -0.141 0.000 1.038 77 V CB -0.953 30.935 31.823 0.109 0.000 0.651 77 V HN 0.544 nan 8.190 nan 0.000 0.450 78 Q N -0.284 119.497 119.800 -0.031 0.000 2.050 78 Q HA -0.256 4.463 4.340 0.633 0.000 0.202 78 Q C 2.038 177.985 176.000 -0.089 0.000 0.980 78 Q CA 2.123 57.912 55.803 -0.023 0.000 0.840 78 Q CB -0.124 28.648 28.738 0.057 0.000 0.898 78 Q HN 0.640 nan 8.270 nan 0.000 0.424 79 D N 0.015 120.345 120.400 -0.117 0.000 2.117 79 D HA -0.145 4.874 4.640 0.633 0.000 0.197 79 D C 1.538 177.709 176.300 -0.216 0.000 0.987 79 D CA 1.259 55.182 54.000 -0.128 0.000 0.829 79 D CB -0.432 40.309 40.800 -0.097 0.000 0.961 79 D HN 0.269 nan 8.370 nan 0.000 0.460 80 N N -0.291 118.149 118.700 -0.433 0.000 2.331 80 N HA -0.058 5.062 4.740 0.633 0.000 0.180 80 N C 1.086 176.401 175.510 -0.326 0.000 1.019 80 N CA 1.421 54.147 53.050 -0.540 0.000 0.881 80 N CB 0.073 37.854 38.487 -1.176 0.000 0.972 80 N HN 0.171 nan 8.380 nan 0.000 0.435 81 G N -1.771 106.891 108.800 -0.231 0.000 2.179 81 G HA2 -0.085 4.255 3.960 0.633 0.000 0.257 81 G HA3 -0.085 4.255 3.960 0.633 0.000 0.257 81 G C 0.301 175.173 174.900 -0.047 0.000 1.010 81 G CA 0.613 45.654 45.100 -0.098 0.000 0.736 81 G HN 0.848 nan 8.290 nan 0.000 0.513 82 G N -1.908 106.820 108.800 -0.119 0.000 2.320 82 G HA2 0.659 4.998 3.960 0.633 0.000 0.296 82 G HA3 0.659 4.998 3.960 0.633 0.000 0.296 82 G C -1.937 172.984 174.900 0.036 0.000 1.306 82 G CA 0.008 45.134 45.100 0.043 0.000 0.836 82 G HN 1.497 nan 8.290 nan 0.000 0.517 83 L N 0.161 121.532 121.223 0.246 0.000 2.549 83 L HA 0.600 5.320 4.340 0.633 0.000 0.259 83 L C -1.346 175.735 176.870 0.352 0.000 0.934 83 L CA -0.673 54.355 54.840 0.314 0.000 0.865 83 L CB 2.183 44.362 42.059 0.200 0.000 1.352 83 L HN 0.570 nan 8.230 nan 0.000 0.410 84 D N 1.607 122.257 120.400 0.417 0.000 2.344 84 D HA 0.346 5.365 4.640 0.633 0.000 0.244 84 D C 0.012 176.437 176.300 0.209 0.000 1.134 84 D CA 0.161 54.357 54.000 0.328 0.000 0.930 84 D CB 1.282 42.331 40.800 0.415 0.000 1.175 84 D HN 0.659 nan 8.370 nan 0.000 0.437 85 S N 0.155 115.967 115.700 0.187 0.000 2.584 85 S HA -0.018 4.831 4.470 0.633 0.000 0.270 85 S C 1.168 175.833 174.600 0.108 0.000 1.346 85 S CA -0.501 57.777 58.200 0.129 0.000 1.018 85 S CB 1.270 64.547 63.200 0.129 0.000 0.899 85 S HN 0.479 nan 8.310 nan 0.000 0.542 86 E N 0.686 120.925 120.200 0.065 0.000 2.118 86 E HA -0.223 4.506 4.350 0.633 0.000 0.195 86 E C 1.899 178.546 176.600 0.079 0.000 0.992 86 E CA 1.844 58.276 56.400 0.052 0.000 0.804 86 E CB -0.222 29.496 29.700 0.029 0.000 0.741 86 E HN 0.834 nan 8.360 nan 0.000 0.458 87 E N -0.272 119.972 120.200 0.074 0.000 2.047 87 E HA -0.182 4.547 4.350 0.633 0.000 0.191 87 E C 1.955 178.578 176.600 0.038 0.000 0.987 87 E CA 1.589 58.025 56.400 0.060 0.000 0.799 87 E CB -0.171 29.565 29.700 0.060 0.000 0.752 87 E HN 0.380 nan 8.360 nan 0.000 0.449 88 S N -1.067 114.655 115.700 0.036 0.000 2.428 88 S HA -0.148 4.701 4.470 0.633 0.000 0.230 88 S C 0.932 175.519 174.600 -0.023 0.000 1.014 88 S CA 0.461 58.609 58.200 -0.086 0.000 0.957 88 S CB -0.155 62.964 63.200 -0.134 0.000 0.784 88 S HN 0.441 nan 8.310 nan 0.000 0.499 89 Y N 2.149 122.419 120.300 -0.051 0.000 2.535 89 Y HA 0.417 5.347 4.550 0.633 0.000 0.351 89 Y C -3.081 172.824 175.900 0.009 0.000 1.050 89 Y CA -2.850 55.235 58.100 -0.025 0.000 1.168 89 Y CB 1.209 39.677 38.460 0.013 0.000 1.116 89 Y HN 0.196 nan 8.280 nan 0.000 0.654 90 P HA -0.008 nan 4.420 nan 0.000 0.274 90 P C -1.183 176.230 177.300 0.189 0.000 1.237 90 P CA 0.041 63.242 63.100 0.168 0.000 0.793 90 P CB 0.713 32.479 31.700 0.110 0.000 0.977 91 Y N 1.830 122.154 120.300 0.040 0.000 2.402 91 Y HA 0.057 4.985 4.550 0.631 0.000 0.333 91 Y C 1.374 177.305 175.900 0.053 0.000 1.076 91 Y CA 0.504 58.623 58.100 0.032 0.000 1.299 91 Y CB 0.490 38.994 38.460 0.073 0.000 1.197 91 Y HN 0.408 nan 8.280 nan 0.000 0.517 92 E N 4.193 124.096 120.200 -0.495 0.000 2.447 92 E HA 0.186 4.916 4.350 0.633 0.000 0.204 92 E C 0.939 177.223 176.600 -0.525 0.000 0.977 92 E CA 0.566 56.752 56.400 -0.358 0.000 0.950 92 E CB 0.216 29.805 29.700 -0.185 0.000 0.975 92 E HN 0.775 nan 8.360 nan 0.000 0.496 93 A N 1.339 123.471 122.820 -1.146 0.000 2.869 93 A HA -0.171 4.528 4.320 0.633 0.000 0.280 93 A C 0.406 177.832 177.584 -0.264 0.000 1.458 93 A CA 1.512 53.147 52.037 -0.670 0.000 0.776 93 A CB -2.143 16.713 19.000 -0.241 0.000 1.028 93 A HN 0.245 nan 8.150 nan 0.000 0.547 94 T N -1.392 113.017 114.554 -0.242 0.000 2.886 94 T HA 0.436 5.165 4.350 0.633 0.000 0.330 94 T C -1.240 173.422 174.700 -0.063 0.000 1.488 94 T CA 0.028 62.070 62.100 -0.097 0.000 1.054 94 T CB 1.352 70.176 68.868 -0.073 0.000 1.348 94 T HN 0.590 nan 8.240 nan 0.000 0.489 95 E N 2.512 122.706 120.200 -0.010 0.000 2.223 95 E HA 0.309 5.039 4.350 0.633 0.000 0.282 95 E C -0.190 176.418 176.600 0.014 0.000 1.046 95 E CA -0.246 56.164 56.400 0.015 0.000 0.857 95 E CB 0.565 30.289 29.700 0.041 0.000 1.055 95 E HN 0.467 nan 8.360 nan 0.000 0.409 96 E N 1.407 121.624 120.200 0.027 0.000 2.412 96 E HA 0.245 4.974 4.350 0.633 0.000 0.255 96 E C -0.349 176.283 176.600 0.054 0.000 0.933 96 E CA -0.727 55.694 56.400 0.035 0.000 0.823 96 E CB 1.128 30.850 29.700 0.036 0.000 1.352 96 E HN 0.551 nan 8.360 nan 0.000 0.406 97 S N -0.542 115.189 115.700 0.051 0.000 2.593 97 S HA 0.081 4.931 4.470 0.633 0.000 0.269 97 S C 0.589 175.249 174.600 0.101 0.000 1.334 97 S CA -0.852 57.384 58.200 0.060 0.000 1.015 97 S CB 0.642 63.868 63.200 0.042 0.000 0.912 97 S HN 0.611 nan 8.310 nan 0.000 0.541 98 c N 1.834 120.503 118.600 0.115 0.000 2.642 98 c HA 0.372 5.322 4.570 0.633 0.000 0.420 98 c C 0.979 175.172 174.090 0.172 0.000 1.349 98 c CA -0.013 56.427 56.329 0.186 0.000 1.821 98 c CB -0.811 41.804 42.510 0.176 0.000 2.637 98 c HN 1.065 nan 8.230 nan 0.000 0.605 99 K N 3.182 123.720 120.400 0.231 0.000 2.564 99 K HA 0.143 4.842 4.320 0.633 0.000 0.201 99 K C -0.477 176.123 176.600 0.001 0.000 1.086 99 K CA -0.330 55.931 56.287 -0.044 0.000 1.062 99 K CB 0.037 32.280 32.500 -0.429 0.000 0.849 99 K HN 0.743 nan 8.250 nan 0.000 0.529 100 Y N 2.301 122.745 120.300 0.239 0.000 2.881 100 Y HA -0.084 4.846 4.550 0.632 0.000 0.335 100 Y C -0.265 175.727 175.900 0.153 0.000 1.263 100 Y CA 0.221 58.495 58.100 0.291 0.000 1.572 100 Y CB 0.149 38.793 38.460 0.306 0.000 1.237 100 Y HN 0.061 nan 8.280 nan 0.000 0.568 101 N N 8.671 127.028 118.700 -0.572 0.000 2.442 101 N HA 0.317 5.437 4.740 0.633 0.000 0.274 101 N C -2.304 172.806 175.510 -0.667 0.000 1.002 101 N CA -2.398 50.383 53.050 -0.448 0.000 0.910 101 N CB 2.004 40.459 38.487 -0.053 0.000 1.244 101 N HN 0.303 nan 8.380 nan 0.000 0.492 102 P HA -0.131 nan 4.420 nan 0.000 0.220 102 P C 0.957 178.173 177.300 -0.141 0.000 1.148 102 P CA 0.972 63.900 63.100 -0.286 0.000 0.803 102 P CB 0.537 32.229 31.700 -0.014 0.000 0.782 103 K N -0.775 119.522 120.400 -0.172 0.000 2.362 103 K HA -0.126 4.574 4.320 0.633 0.000 0.200 103 K C 0.708 177.022 176.600 -0.477 0.000 1.046 103 K CA 0.972 57.078 56.287 -0.301 0.000 0.952 103 K CB -0.182 32.089 32.500 -0.382 0.000 0.753 103 K HN 0.149 nan 8.250 nan 0.000 0.466 104 Y N -0.072 120.180 120.300 -0.079 0.000 2.584 104 Y HA 0.193 5.123 4.550 0.633 0.000 0.254 104 Y C 0.408 176.325 175.900 0.030 0.000 1.177 104 Y CA -0.474 57.612 58.100 -0.024 0.000 1.216 104 Y CB 0.784 39.228 38.460 -0.025 0.000 1.172 104 Y HN -0.107 nan 8.280 nan 0.000 0.529 105 S N 0.965 116.735 115.700 0.118 0.000 2.531 105 S HA 0.260 5.110 4.470 0.633 0.000 0.279 105 S C 0.866 175.546 174.600 0.133 0.000 1.305 105 S CA -0.144 58.170 58.200 0.190 0.000 1.058 105 S CB 0.717 64.059 63.200 0.238 0.000 0.899 105 S HN 0.300 nan 8.310 nan 0.000 0.493 106 V N 1.929 121.927 119.914 0.140 0.000 3.330 106 V HA 0.767 5.266 4.120 0.633 0.000 0.309 106 V C 0.153 176.301 176.094 0.089 0.000 1.481 106 V CA 0.183 62.542 62.300 0.100 0.000 1.068 106 V CB -0.531 31.351 31.823 0.098 0.000 0.935 106 V HN 0.933 nan 8.190 nan 0.000 0.453 107 A N 0.549 123.430 122.820 0.103 0.000 2.520 107 A HA 0.864 5.563 4.320 0.633 0.000 0.298 107 A C -1.136 176.494 177.584 0.077 0.000 1.051 107 A CA -0.539 51.549 52.037 0.084 0.000 0.690 107 A CB 1.801 20.856 19.000 0.092 0.000 1.281 107 A HN 0.222 nan 8.150 nan 0.000 0.402 108 N N 0.256 118.989 118.700 0.054 0.000 2.453 108 N HA 0.727 5.847 4.740 0.633 0.000 0.290 108 N C -1.486 174.047 175.510 0.039 0.000 1.250 108 N CA -0.148 52.925 53.050 0.038 0.000 0.815 108 N CB 2.204 40.706 38.487 0.025 0.000 1.381 108 N HN 0.900 nan 8.380 nan 0.000 0.510 109 D N -2.921 117.500 120.400 0.035 0.000 2.664 109 D HA 0.382 5.402 4.640 0.633 0.000 0.292 109 D C -0.438 175.878 176.300 0.027 0.000 1.214 109 D CA -0.385 53.634 54.000 0.031 0.000 0.932 109 D CB 0.998 41.823 40.800 0.042 0.000 1.420 109 D HN 0.232 nan 8.370 nan 0.000 0.471 110 T N -1.855 112.711 114.554 0.020 0.000 3.058 110 T HA 0.626 5.356 4.350 0.633 0.000 0.278 110 T C 0.162 174.859 174.700 -0.004 0.000 0.974 110 T CA 0.425 62.528 62.100 0.005 0.000 0.893 110 T CB -0.041 68.824 68.868 -0.005 0.000 1.138 110 T HN 0.882 nan 8.240 nan 0.000 0.529 111 G N 1.262 110.075 108.800 0.021 0.000 2.351 111 G HA2 0.415 4.755 3.960 0.633 0.000 0.279 111 G HA3 0.415 4.755 3.960 0.633 0.000 0.279 111 G C -2.090 172.847 174.900 0.062 0.000 1.297 111 G CA -0.391 44.701 45.100 -0.013 0.000 0.886 111 G HN 0.428 nan 8.290 nan 0.000 0.493 112 F N -2.181 117.713 119.950 -0.094 0.000 2.713 112 F HA 0.824 5.731 4.527 0.634 0.000 0.311 112 F C -1.248 174.402 175.800 -0.251 0.000 1.141 112 F CA -1.430 56.447 58.000 -0.205 0.000 0.939 112 F CB 1.685 40.663 39.000 -0.037 0.000 1.325 112 F HN 0.546 nan 8.300 nan 0.000 0.453 113 V N 1.876 121.600 119.914 -0.317 0.000 2.483 113 V HA 0.343 4.842 4.120 0.633 0.000 0.297 113 V C -1.113 174.846 176.094 -0.227 0.000 1.027 113 V CA -0.598 61.455 62.300 -0.412 0.000 0.855 113 V CB 1.597 33.019 31.823 -0.668 0.000 0.995 113 V HN 0.726 nan 8.190 nan 0.000 0.424 114 D N 4.352 124.739 120.400 -0.022 0.000 2.304 114 D HA 0.469 5.489 4.640 0.633 0.000 0.250 114 D C -0.098 176.216 176.300 0.023 0.000 1.107 114 D CA 0.176 54.204 54.000 0.046 0.000 0.885 114 D CB 1.799 42.653 40.800 0.090 0.000 1.192 114 D HN 0.321 nan 8.370 nan 0.000 0.436 115 I N 2.952 123.557 120.570 0.059 0.000 2.488 115 I HA 0.233 4.782 4.170 0.633 0.000 0.299 115 I C -1.951 174.198 176.117 0.053 0.000 0.984 115 I CA -1.939 59.410 61.300 0.081 0.000 1.250 115 I CB 1.210 39.281 38.000 0.119 0.000 1.389 115 I HN 0.073 nan 8.210 nan 0.000 0.488 116 P HA 0.080 nan 4.420 nan 0.000 0.269 116 P C -0.993 176.329 177.300 0.036 0.000 1.215 116 P CA -0.404 62.721 63.100 0.040 0.000 0.780 116 P CB 0.354 32.079 31.700 0.042 0.000 0.898 117 K N 2.311 122.730 120.400 0.032 0.000 2.449 117 K HA 0.090 4.790 4.320 0.633 0.000 0.237 117 K C -0.102 176.525 176.600 0.045 0.000 1.265 117 K CA 0.225 56.530 56.287 0.030 0.000 1.193 117 K CB -0.443 32.073 32.500 0.028 0.000 1.515 117 K HN 0.436 nan 8.250 nan 0.000 0.259 118 Q N 0.070 119.898 119.800 0.047 0.000 2.309 118 Q HA 0.143 4.863 4.340 0.633 0.000 0.273 118 Q C -0.015 176.033 176.000 0.081 0.000 1.040 118 Q CA -0.589 55.250 55.803 0.060 0.000 0.834 118 Q CB 2.061 30.831 28.738 0.052 0.000 1.345 118 Q HN 0.217 nan 8.270 nan 0.000 0.414 119 E N 1.510 121.779 120.200 0.115 0.000 2.150 119 E HA -0.193 4.536 4.350 0.633 0.000 0.193 119 E C 1.578 178.311 176.600 0.222 0.000 0.985 119 E CA 0.777 57.318 56.400 0.235 0.000 0.814 119 E CB 0.277 30.145 29.700 0.279 0.000 0.752 119 E HN 0.442 nan 8.360 nan 0.000 0.466 120 K N 1.538 122.000 120.400 0.104 0.000 2.057 120 K HA -0.138 4.561 4.320 0.633 0.000 0.207 120 K C 1.985 178.636 176.600 0.084 0.000 1.049 120 K CA 1.409 57.733 56.287 0.063 0.000 0.931 120 K CB -0.173 32.342 32.500 0.024 0.000 0.714 120 K HN 0.033 nan 8.250 nan 0.000 0.440 121 A N 1.876 124.747 122.820 0.085 0.000 1.877 121 A HA -0.144 4.556 4.320 0.633 0.000 0.216 121 A C 2.239 179.889 177.584 0.111 0.000 1.186 121 A CA 1.463 53.552 52.037 0.087 0.000 0.620 121 A CB -0.710 18.334 19.000 0.073 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.443 122 L N -0.586 120.701 121.223 0.107 0.000 2.042 122 L HA -0.185 4.535 4.340 0.633 0.000 0.210 122 L C 2.510 179.523 176.870 0.239 0.000 1.076 122 L CA 2.596 57.481 54.840 0.076 0.000 0.749 122 L CB -0.501 41.465 42.059 -0.156 0.000 0.893 122 L HN 0.557 nan 8.230 nan 0.000 0.432 123 M N -0.949 118.871 119.600 0.366 0.000 2.080 123 M HA -0.303 4.557 4.480 0.633 0.000 0.260 123 M C 2.210 178.637 176.300 0.211 0.000 1.068 123 M CA 1.999 57.446 55.300 0.245 0.000 1.109 123 M CB -0.133 32.411 32.600 -0.093 0.000 1.342 123 M HN 0.197 nan 8.290 nan 0.000 0.405 124 K N -0.065 120.425 120.400 0.150 0.000 2.097 124 K HA -0.075 4.625 4.320 0.633 0.000 0.205 124 K C 1.986 178.674 176.600 0.145 0.000 1.050 124 K CA 1.301 57.669 56.287 0.135 0.000 0.938 124 K CB -0.246 32.310 32.500 0.094 0.000 0.718 124 K HN 0.446 nan 8.250 nan 0.000 0.442 125 A N 0.957 123.858 122.820 0.135 0.000 1.873 125 A HA -0.108 4.592 4.320 0.633 0.000 0.215 125 A C 2.365 180.004 177.584 0.092 0.000 1.186 125 A CA 1.289 53.363 52.037 0.063 0.000 0.616 125 A CB -0.689 18.355 19.000 0.074 0.000 0.823 125 A HN 0.053 nan 8.150 nan 0.000 0.442 126 V N 0.035 120.093 119.914 0.241 0.000 2.332 126 V HA -0.265 4.235 4.120 0.633 0.000 0.248 126 V C 3.016 179.440 176.094 0.550 0.000 1.055 126 V CA 1.962 64.503 62.300 0.402 0.000 1.038 126 V CB -1.176 31.005 31.823 0.598 0.000 0.651 126 V HN 0.610 nan 8.190 nan 0.000 0.450 127 A N -1.074 122.030 122.820 0.474 0.000 2.070 127 A HA -0.169 4.530 4.320 0.633 0.000 0.220 127 A C 2.317 180.116 177.584 0.359 0.000 1.159 127 A CA 2.378 54.636 52.037 0.369 0.000 0.656 127 A CB -0.454 18.740 19.000 0.324 0.000 0.800 127 A HN 0.532 nan 8.150 nan 0.000 0.453 128 T N -2.311 112.410 114.554 0.278 0.000 3.056 128 T HA 0.143 4.873 4.350 0.633 0.000 0.243 128 T C 1.661 176.398 174.700 0.061 0.000 0.995 128 T CA 1.028 63.226 62.100 0.163 0.000 1.091 128 T CB 0.239 69.152 68.868 0.075 0.000 0.990 128 T HN 0.086 nan 8.240 nan 0.000 0.464 129 V N 0.141 119.985 119.914 -0.117 0.000 2.690 129 V HA 0.558 5.057 4.120 0.633 0.000 0.240 129 V C 1.276 176.993 176.094 -0.628 0.000 1.078 129 V CA 1.213 63.288 62.300 -0.374 0.000 1.102 129 V CB 0.195 31.614 31.823 -0.674 0.000 0.800 129 V HN 0.691 nan 8.190 nan 0.000 0.479 130 G N -0.483 107.750 108.800 -0.946 0.000 2.346 130 G HA2 0.085 4.425 3.960 0.633 0.000 0.294 130 G HA3 0.085 4.425 3.960 0.633 0.000 0.294 130 G C -3.306 171.056 174.900 -0.898 0.000 1.294 130 G CA -0.869 43.289 45.100 -1.569 0.000 0.962 130 G HN 0.048 nan 8.290 nan 0.000 0.508 131 P HA 0.403 nan 4.420 nan 0.000 0.266 131 P C -0.202 177.059 177.300 -0.064 0.000 1.195 131 P CA 0.055 63.074 63.100 -0.135 0.000 0.768 131 P CB 0.423 32.117 31.700 -0.011 0.000 0.838 132 I N 1.588 122.172 120.570 0.025 0.000 2.465 132 I HA 0.187 4.737 4.170 0.633 0.000 0.291 132 I C 0.338 176.503 176.117 0.080 0.000 1.014 132 I CA -0.584 60.758 61.300 0.070 0.000 1.093 132 I CB 1.488 39.525 38.000 0.062 0.000 1.267 132 I HN 0.172 nan 8.210 nan 0.000 0.431 133 S N 5.261 121.045 115.700 0.139 0.000 2.531 133 S HA 0.496 5.345 4.470 0.633 0.000 0.279 133 S C 0.156 174.774 174.600 0.030 0.000 1.305 133 S CA -0.525 57.733 58.200 0.098 0.000 1.058 133 S CB 1.026 64.336 63.200 0.183 0.000 0.899 133 S HN 0.528 nan 8.310 nan 0.000 0.493 134 V N -0.242 119.649 119.914 -0.040 0.000 3.160 134 V HA 1.031 5.530 4.120 0.633 0.000 0.310 134 V C -0.639 175.393 176.094 -0.103 0.000 1.181 134 V CA -1.347 60.906 62.300 -0.078 0.000 1.047 134 V CB 1.578 33.323 31.823 -0.129 0.000 1.068 134 V HN 0.896 nan 8.190 nan 0.000 0.441 135 A N 2.442 125.202 122.820 -0.100 0.000 2.342 135 A HA 0.946 5.645 4.320 0.633 0.000 0.323 135 A C -0.410 177.119 177.584 -0.091 0.000 1.125 135 A CA -0.622 51.353 52.037 -0.103 0.000 0.785 135 A CB 0.972 19.922 19.000 -0.084 0.000 1.221 135 A HN 1.746 nan 8.150 nan 0.000 0.463 136 I N -1.382 119.132 120.570 -0.094 0.000 3.067 136 I HA 0.606 5.155 4.170 0.633 0.000 0.312 136 I C -0.725 175.329 176.117 -0.105 0.000 1.073 136 I CA -0.970 60.272 61.300 -0.097 0.000 1.016 136 I CB 1.842 39.764 38.000 -0.130 0.000 1.227 136 I HN 0.448 nan 8.210 nan 0.000 0.456 137 D N 2.632 122.967 120.400 -0.110 0.000 2.336 137 D HA 0.420 5.440 4.640 0.633 0.000 0.249 137 D C 0.254 176.358 176.300 -0.328 0.000 1.213 137 D CA -0.083 53.843 54.000 -0.124 0.000 0.870 137 D CB 1.469 42.270 40.800 0.001 0.000 1.076 137 D HN 0.723 nan 8.370 nan 0.000 0.483 138 A N 2.915 125.499 122.820 -0.393 0.000 2.535 138 A HA 0.398 5.098 4.320 0.633 0.000 0.273 138 A C 1.578 179.018 177.584 -0.240 0.000 1.267 138 A CA 0.167 51.774 52.037 -0.716 0.000 0.940 138 A CB 0.339 18.924 19.000 -0.691 0.000 1.101 138 A HN 0.558 nan 8.150 nan 0.000 0.521 139 G N -0.956 107.729 108.800 -0.191 0.000 2.683 139 G HA2 0.155 4.494 3.960 0.633 0.000 0.213 139 G HA3 0.155 4.494 3.960 0.633 0.000 0.213 139 G C 0.469 175.298 174.900 -0.118 0.000 1.142 139 G CA 0.141 45.137 45.100 -0.175 0.000 0.793 139 G HN 0.649 nan 8.290 nan 0.000 0.534 140 H N -0.655 118.456 119.070 0.068 0.000 2.511 140 H HA 0.282 5.212 4.556 0.624 0.000 0.346 140 H C 1.303 176.688 175.328 0.095 0.000 1.128 140 H CA -0.058 56.053 56.048 0.105 0.000 1.342 140 H CB 2.008 31.883 29.762 0.187 0.000 1.470 140 H HN 0.170 nan 8.280 nan 0.000 0.546 141 E N 1.392 121.661 120.200 0.115 0.000 2.118 141 E HA -0.227 4.503 4.350 0.633 0.000 0.195 141 E C 1.662 178.141 176.600 -0.202 0.000 0.992 141 E CA 1.577 57.854 56.400 -0.204 0.000 0.804 141 E CB 0.097 29.667 29.700 -0.217 0.000 0.741 141 E HN 0.726 nan 8.360 nan 0.000 0.458 142 S N -0.387 115.403 115.700 0.151 0.000 2.442 142 S HA -0.169 4.681 4.470 0.633 0.000 0.236 142 S C 1.756 176.604 174.600 0.413 0.000 1.007 142 S CA 0.891 59.289 58.200 0.331 0.000 0.965 142 S CB -0.466 63.003 63.200 0.448 0.000 0.773 142 S HN 0.450 nan 8.310 nan 0.000 0.504 143 F N 1.242 121.302 119.950 0.183 0.000 2.317 143 F HA 0.288 5.213 4.527 0.663 0.000 0.293 143 F C 1.727 177.782 175.800 0.426 0.000 1.085 143 F CA 0.130 58.145 58.000 0.025 0.000 1.390 143 F CB -0.234 38.688 39.000 -0.130 0.000 1.077 143 F HN 0.090 nan 8.300 nan 0.000 0.517 144 L N -0.186 121.315 121.223 0.463 0.000 2.021 144 L HA -0.251 4.468 4.340 0.633 0.000 0.215 144 L C 1.739 178.966 176.870 0.594 0.000 1.074 144 L CA 1.876 56.965 54.840 0.414 0.000 0.760 144 L CB -1.139 40.868 42.059 -0.087 0.000 0.889 144 L HN 0.105 nan 8.230 nan 0.000 0.433 145 F N -2.841 117.281 119.950 0.287 0.000 2.727 145 F HA 0.147 4.772 4.527 0.164 0.000 0.302 145 F C 0.707 176.511 175.800 0.007 0.000 1.097 145 F CA -1.567 56.515 58.000 0.136 0.000 1.330 145 F CB -1.566 37.502 39.000 0.114 0.000 1.084 145 F HN -0.054 nan 8.300 nan 0.000 0.578 146 Y N 2.130 122.439 120.300 0.014 0.000 2.712 146 Y HA 0.063 4.976 4.550 0.605 0.000 0.333 146 Y C 0.982 176.632 175.900 -0.418 0.000 1.225 146 Y CA 0.374 58.330 58.100 -0.239 0.000 1.499 146 Y CB 0.572 38.732 38.460 -0.499 0.000 1.288 146 Y HN 0.069 nan 8.280 nan 0.000 0.575 147 K N 2.852 122.561 120.400 -1.150 0.000 2.485 147 K HA 0.192 4.892 4.320 0.633 0.000 0.200 147 K C -0.422 175.569 176.600 -1.015 0.000 1.352 147 K CA 0.125 55.892 56.287 -0.866 0.000 0.953 147 K CB 0.821 33.058 32.500 -0.438 0.000 1.387 147 K HN 0.693 nan 8.250 nan 0.000 0.512 148 E N -0.671 118.856 120.200 -1.121 0.000 2.423 148 E HA 0.428 5.157 4.350 0.633 0.000 0.280 148 E C -1.137 175.308 176.600 -0.258 0.000 1.030 148 E CA -0.359 55.707 56.400 -0.556 0.000 0.812 148 E CB 1.771 31.303 29.700 -0.280 0.000 1.313 148 E HN 0.179 nan 8.360 nan 0.000 0.456 149 G N 0.881 109.680 108.800 -0.001 0.000 2.710 149 G HA2 -0.135 4.204 3.960 0.633 0.000 0.668 149 G HA3 -0.135 4.204 3.960 0.633 0.000 0.668 149 G C -0.653 174.367 174.900 0.200 0.000 1.320 149 G CA -0.389 44.766 45.100 0.091 0.000 0.860 149 G HN 0.537 nan 8.290 nan 0.000 0.538 150 I N 0.731 121.381 120.570 0.132 0.000 2.471 150 I HA 0.280 4.829 4.170 0.633 0.000 0.286 150 I C 0.307 176.480 176.117 0.094 0.000 1.079 150 I CA -0.394 60.931 61.300 0.041 0.000 1.398 150 I CB 0.855 38.812 38.000 -0.072 0.000 1.403 150 I HN 0.517 nan 8.210 nan 0.000 0.530 151 Y N 7.627 127.878 120.300 -0.081 0.000 2.313 151 Y HA 0.409 5.351 4.550 0.654 0.000 0.332 151 Y C -1.053 174.750 175.900 -0.161 0.000 1.071 151 Y CA -0.692 57.411 58.100 0.006 0.000 1.169 151 Y CB 0.646 39.078 38.460 -0.046 0.000 1.192 151 Y HN 0.293 nan 8.280 nan 0.000 0.487 152 F N 5.035 124.662 119.950 -0.538 0.000 2.361 152 F HA 0.273 5.178 4.527 0.629 0.000 0.364 152 F C 0.180 175.568 175.800 -0.687 0.000 1.117 152 F CA -0.958 56.796 58.000 -0.410 0.000 1.071 152 F CB 0.817 39.698 39.000 -0.199 0.000 1.188 152 F HN 0.395 nan 8.300 nan 0.000 0.464 153 E N 4.827 124.853 120.200 -0.289 0.000 2.585 153 E HA -0.038 4.691 4.350 0.633 0.000 0.252 153 E C -1.641 174.891 176.600 -0.113 0.000 0.981 153 E CA -0.823 55.491 56.400 -0.142 0.000 0.943 153 E CB 0.500 30.228 29.700 0.048 0.000 0.923 153 E HN 0.390 nan 8.360 nan 0.000 0.486 154 P HA -0.033 nan 4.420 nan 0.000 0.234 154 P C -0.269 176.980 177.300 -0.084 0.000 1.167 154 P CA 1.011 64.004 63.100 -0.178 0.000 0.763 154 P CB 0.541 32.048 31.700 -0.323 0.000 0.835 155 D N -1.509 118.869 120.400 -0.036 0.000 2.414 155 D HA 0.062 5.082 4.640 0.633 0.000 0.187 155 D C -1.462 174.882 176.300 0.073 0.000 1.255 155 D CA -0.356 53.660 54.000 0.027 0.000 0.825 155 D CB 0.918 41.753 40.800 0.059 0.000 1.912 155 D HN -0.162 nan 8.370 nan 0.000 0.530 156 c N 2.769 121.406 118.600 0.062 0.000 2.264 156 c HA 0.782 5.732 4.570 0.633 0.000 0.324 156 c C 0.137 174.259 174.090 0.052 0.000 1.267 156 c CA -0.505 55.861 56.329 0.063 0.000 1.618 156 c CB -0.199 42.347 42.510 0.060 0.000 2.278 156 c HN 0.518 nan 8.230 nan 0.000 0.499 157 S N 1.884 117.614 115.700 0.050 0.000 2.592 157 S HA 0.315 5.164 4.470 0.633 0.000 0.275 157 S C 0.170 174.782 174.600 0.021 0.000 1.169 157 S CA -0.427 57.792 58.200 0.033 0.000 0.958 157 S CB 1.447 64.668 63.200 0.035 0.000 1.095 157 S HN 0.536 nan 8.310 nan 0.000 0.471 158 S N 2.045 117.752 115.700 0.011 0.000 2.359 158 S HA -0.144 4.706 4.470 0.633 0.000 0.224 158 S C 1.620 176.216 174.600 -0.006 0.000 1.035 158 S CA 1.873 60.075 58.200 0.002 0.000 1.018 158 S CB -0.478 62.721 63.200 -0.001 0.000 0.876 158 S HN 0.878 nan 8.310 nan 0.000 0.448 159 E N 0.275 120.471 120.200 -0.006 0.000 2.153 159 E HA -0.144 4.586 4.350 0.633 0.000 0.194 159 E C 0.985 177.574 176.600 -0.019 0.000 0.988 159 E CA 1.060 57.452 56.400 -0.014 0.000 0.811 159 E CB 0.029 29.723 29.700 -0.011 0.000 0.746 159 E HN 0.350 nan 8.360 nan 0.000 0.466 160 D N -0.422 119.968 120.400 -0.017 0.000 2.355 160 D HA -0.005 5.015 4.640 0.633 0.000 0.218 160 D C 0.115 176.395 176.300 -0.033 0.000 1.004 160 D CA 0.476 54.457 54.000 -0.032 0.000 0.880 160 D CB 0.155 40.934 40.800 -0.036 0.000 0.911 160 D HN 0.176 nan 8.370 nan 0.000 0.528 161 M N 1.546 121.131 119.600 -0.024 0.000 3.237 161 M HA 0.053 4.913 4.480 0.633 0.000 0.266 161 M C -0.218 176.061 176.300 -0.035 0.000 1.456 161 M CA 0.082 55.364 55.300 -0.031 0.000 1.593 161 M CB 0.182 32.767 32.600 -0.024 0.000 1.129 161 M HN -0.154 nan 8.290 nan 0.000 0.547 162 D N -1.977 118.410 120.400 -0.023 0.000 2.602 162 D HA 0.027 5.046 4.640 0.633 0.000 0.265 162 D C -0.209 176.122 176.300 0.051 0.000 1.454 162 D CA -0.298 53.698 54.000 -0.007 0.000 0.795 162 D CB -0.173 40.622 40.800 -0.009 0.000 1.140 162 D HN 0.371 nan 8.370 nan 0.000 0.486 163 H N 0.471 119.489 119.070 -0.087 0.000 2.504 163 H HA 0.638 5.580 4.556 0.643 0.000 0.322 163 H C 0.269 175.531 175.328 -0.109 0.000 1.055 163 H CA -0.325 55.671 56.048 -0.088 0.000 1.231 163 H CB 1.365 31.041 29.762 -0.144 0.000 1.417 163 H HN 0.094 nan 8.280 nan 0.000 0.472 164 G N 4.229 112.779 108.800 -0.417 0.000 2.380 164 G HA2 0.482 4.822 3.960 0.633 0.000 0.262 164 G HA3 0.482 4.822 3.960 0.633 0.000 0.262 164 G C -0.484 174.115 174.900 -0.502 0.000 1.243 164 G CA 0.222 45.118 45.100 -0.339 0.000 0.865 164 G HN 0.728 nan 8.290 nan 0.000 0.513 165 V N 0.374 120.106 119.914 -0.303 0.000 3.076 165 V HA 0.840 5.339 4.120 0.633 0.000 0.311 165 V C -1.169 174.853 176.094 -0.121 0.000 1.346 165 V CA -1.349 60.800 62.300 -0.252 0.000 1.056 165 V CB 1.712 33.400 31.823 -0.225 0.000 1.093 165 V HN 0.690 nan 8.190 nan 0.000 0.468 166 L N 0.923 122.102 121.223 -0.075 0.000 2.372 166 L HA 0.733 5.453 4.340 0.633 0.000 0.274 166 L C -0.703 176.200 176.870 0.056 0.000 0.988 166 L CA -0.320 54.520 54.840 0.001 0.000 0.833 166 L CB 1.647 43.718 42.059 0.019 0.000 1.236 166 L HN 0.634 nan 8.230 nan 0.000 0.410 167 V N 6.062 126.014 119.914 0.063 0.000 2.405 167 V HA 0.141 4.641 4.120 0.633 0.000 0.264 167 V C 0.995 177.230 176.094 0.235 0.000 1.048 167 V CA 0.216 62.602 62.300 0.142 0.000 0.966 167 V CB 1.055 32.907 31.823 0.047 0.000 1.015 167 V HN 0.681 nan 8.190 nan 0.000 0.477 168 V N 2.092 122.196 119.914 0.317 0.000 3.578 168 V HA 0.812 5.312 4.120 0.633 0.000 0.290 168 V C 0.666 177.007 176.094 0.412 0.000 1.376 168 V CA 0.759 63.287 62.300 0.379 0.000 1.083 168 V CB -0.133 31.907 31.823 0.362 0.000 0.911 168 V HN 1.015 nan 8.190 nan 0.000 0.433 169 G N -0.034 108.988 108.800 0.370 0.000 2.315 169 G HA2 0.506 4.846 3.960 0.633 0.000 0.294 169 G HA3 0.506 4.846 3.960 0.633 0.000 0.294 169 G C -1.656 173.429 174.900 0.309 0.000 1.300 169 G CA -0.133 45.074 45.100 0.178 0.000 0.843 169 G HN 1.158 nan 8.290 nan 0.000 0.527 170 Y N -2.180 118.135 120.300 0.026 0.000 2.624 170 Y HA 0.880 5.808 4.550 0.631 0.000 0.334 170 Y C 0.201 175.850 175.900 -0.418 0.000 1.155 170 Y CA -0.585 57.403 58.100 -0.187 0.000 1.046 170 Y CB 1.231 39.506 38.460 -0.309 0.000 1.316 170 Y HN 1.732 nan 8.280 nan 0.000 0.457 171 G N 0.811 109.216 108.800 -0.657 0.000 2.664 171 G HA2 0.634 4.973 3.960 0.633 0.000 0.303 171 G HA3 0.634 4.973 3.960 0.633 0.000 0.303 171 G C -2.084 172.352 174.900 -0.772 0.000 1.243 171 G CA -0.521 44.153 45.100 -0.710 0.000 0.826 171 G HN 1.181 nan 8.290 nan 0.000 0.498 172 F N -2.015 117.662 119.950 -0.455 0.000 2.631 172 F HA 0.840 5.746 4.527 0.633 0.000 0.308 172 F C 0.261 176.147 175.800 0.143 0.000 1.097 172 F CA -1.089 56.826 58.000 -0.141 0.000 0.952 172 F CB 2.283 41.224 39.000 -0.098 0.000 1.307 172 F HN 0.515 nan 8.300 nan 0.000 0.450 173 E N 0.693 121.144 120.200 0.419 0.000 2.474 173 E HA 0.187 4.917 4.350 0.633 0.000 0.194 173 E C 0.448 177.192 176.600 0.240 0.000 1.041 173 E CA 0.261 56.837 56.400 0.293 0.000 0.874 173 E CB 0.369 30.215 29.700 0.244 0.000 0.914 173 E HN 0.596 nan 8.360 nan 0.000 0.498 180 N N 0.103 118.861 118.700 0.096 0.000 2.663 180 N HA -0.200 4.920 4.740 0.633 0.000 0.263 180 N C -1.327 174.301 175.510 0.196 0.000 1.109 180 N CA 0.755 53.908 53.050 0.172 0.000 0.701 180 N CB -0.648 37.958 38.487 0.198 0.000 0.879 180 N HN 0.475 nan 8.380 nan 0.000 0.550 181 K N 1.228 121.685 120.400 0.095 0.000 2.098 181 K HA 0.659 5.359 4.320 0.633 0.000 0.258 181 K C -0.436 176.158 176.600 -0.010 0.000 0.973 181 K CA -0.696 55.579 56.287 -0.019 0.000 0.898 181 K CB 1.057 33.469 32.500 -0.147 0.000 1.057 181 K HN 0.365 nan 8.250 nan 0.000 0.447 182 Y N -2.163 118.059 120.300 -0.129 0.000 2.552 182 Y HA 0.434 5.367 4.550 0.638 0.000 0.337 182 Y C -1.846 173.992 175.900 -0.104 0.000 1.094 182 Y CA -1.726 56.310 58.100 -0.107 0.000 1.028 182 Y CB 0.360 38.819 38.460 -0.002 0.000 1.321 182 Y HN 0.532 nan 8.280 nan 0.000 0.456 183 W N 3.903 125.375 121.300 0.287 0.000 2.316 183 W HA 0.575 5.612 4.660 0.629 0.000 0.321 183 W C -0.498 176.249 176.519 0.380 0.000 1.203 183 W CA -0.809 56.705 57.345 0.283 0.000 1.214 183 W CB 1.129 30.703 29.460 0.190 0.000 1.169 183 W HN 0.497 nan 8.180 nan 0.000 0.561 184 L N 4.114 125.696 121.223 0.598 0.000 2.257 184 L HA 0.506 5.225 4.340 0.633 0.000 0.290 184 L C -0.898 176.226 176.870 0.424 0.000 1.044 184 L CA -0.634 54.483 54.840 0.461 0.000 0.810 184 L CB 0.613 42.886 42.059 0.357 0.000 1.193 184 L HN 0.205 nan 8.230 nan 0.000 0.425 185 V N 5.550 125.700 119.914 0.394 0.000 2.443 185 V HA 0.288 4.788 4.120 0.633 0.000 0.293 185 V C -0.028 176.154 176.094 0.147 0.000 1.021 185 V CA -0.871 61.584 62.300 0.258 0.000 0.848 185 V CB 1.919 33.856 31.823 0.191 0.000 0.998 185 V HN 0.621 nan 8.190 nan 0.000 0.424 186 K N 4.192 124.577 120.400 -0.026 0.000 2.248 186 K HA 0.331 5.030 4.320 0.633 0.000 0.281 186 K C -0.244 176.171 176.600 -0.308 0.000 1.054 186 K CA -0.336 55.677 56.287 -0.456 0.000 0.903 186 K CB 0.732 33.026 32.500 -0.344 0.000 1.077 186 K HN 0.684 nan 8.250 nan 0.000 0.474 187 N N 0.796 119.291 118.700 -0.342 0.000 2.491 187 N HA 0.180 5.300 4.740 0.633 0.000 0.279 187 N C -0.641 174.637 175.510 -0.388 0.000 1.236 187 N CA -0.405 52.390 53.050 -0.424 0.000 0.982 187 N CB 1.321 39.391 38.487 -0.695 0.000 1.194 187 N HN 0.553 nan 8.380 nan 0.000 0.582 188 S N -0.340 115.079 115.700 -0.467 0.000 2.558 188 S HA 0.282 5.131 4.470 0.633 0.000 0.238 188 S C -0.571 173.934 174.600 -0.158 0.000 1.183 188 S CA -0.682 57.276 58.200 -0.404 0.000 1.185 188 S CB -0.564 62.247 63.200 -0.648 0.000 1.003 188 S HN 0.517 nan 8.310 nan 0.000 0.478 189 W N 2.202 123.319 121.300 -0.305 0.000 2.862 189 W HA 0.615 5.631 4.660 0.593 0.000 0.426 189 W C 1.118 177.591 176.519 -0.078 0.000 0.950 189 W CA -0.566 56.632 57.345 -0.247 0.000 2.150 189 W CB -0.324 28.889 29.460 -0.412 0.000 1.161 189 W HN 0.783 nan 8.180 nan 0.000 0.696 190 G N 1.582 110.446 108.800 0.107 0.000 2.829 190 G HA2 -0.295 4.045 3.960 0.633 0.000 0.628 190 G HA3 -0.295 4.045 3.960 0.633 0.000 0.628 190 G C 0.646 175.645 174.900 0.164 0.000 1.412 190 G CA -0.070 45.091 45.100 0.102 0.000 0.864 190 G HN 0.374 nan 8.290 nan 0.000 0.544 191 E N -0.456 119.820 120.200 0.126 0.000 2.489 191 E HA 0.137 4.866 4.350 0.633 0.000 0.193 191 E C 1.430 178.106 176.600 0.127 0.000 1.057 191 E CA 0.973 57.452 56.400 0.132 0.000 0.866 191 E CB 0.130 29.891 29.700 0.101 0.000 0.916 191 E HN 0.627 nan 8.360 nan 0.000 0.500 192 E N 0.373 120.657 120.200 0.140 0.000 2.385 192 E HA -0.054 4.676 4.350 0.633 0.000 0.194 192 E C -0.042 176.644 176.600 0.143 0.000 1.013 192 E CA 0.055 56.521 56.400 0.109 0.000 0.866 192 E CB -0.033 29.720 29.700 0.089 0.000 0.832 192 E HN 0.323 nan 8.360 nan 0.000 0.500 193 W N 2.312 123.657 121.300 0.075 0.000 2.261 193 W HA 0.367 5.313 4.660 0.476 0.000 0.323 193 W C 1.144 177.711 176.519 0.081 0.000 1.243 193 W CA 1.256 58.666 57.345 0.107 0.000 1.210 193 W CB 0.596 30.187 29.460 0.218 0.000 1.149 193 W HN 0.299 nan 8.180 nan 0.000 0.562 194 G N 4.465 112.588 108.800 -1.128 0.000 2.596 194 G HA2 -0.384 3.955 3.960 0.633 0.000 0.295 194 G HA3 -0.384 3.955 3.960 0.633 0.000 0.295 194 G C -0.050 174.600 174.900 -0.417 0.000 1.240 194 G CA 0.478 44.952 45.100 -1.043 0.000 0.985 194 G HN 0.974 nan 8.290 nan 0.000 0.555 195 M N 2.241 121.731 119.600 -0.182 0.000 3.028 195 M HA 0.479 5.339 4.480 0.633 0.000 0.296 195 M C 1.224 177.570 176.300 0.076 0.000 1.314 195 M CA 1.027 56.293 55.300 -0.057 0.000 1.383 195 M CB -0.742 31.860 32.600 0.002 0.000 1.128 195 M HN 2.423 nan 8.290 nan 0.000 0.544 196 G N 1.832 110.664 108.800 0.053 0.000 2.305 196 G HA2 -0.227 4.113 3.960 0.633 0.000 0.287 196 G HA3 -0.227 4.113 3.960 0.633 0.000 0.287 196 G C 0.729 175.767 174.900 0.230 0.000 1.036 196 G CA 0.375 45.555 45.100 0.132 0.000 0.887 196 G HN 1.513 nan 8.290 nan 0.000 0.505 197 G N -2.951 105.980 108.800 0.218 0.000 2.175 197 G HA2 -0.199 4.140 3.960 0.633 0.000 0.244 197 G HA3 -0.199 4.140 3.960 0.633 0.000 0.244 197 G C 0.221 175.208 174.900 0.146 0.000 0.982 197 G CA 0.656 45.919 45.100 0.272 0.000 0.641 197 G HN 1.208 nan 8.290 nan 0.000 0.527 198 Y N -1.216 119.195 120.300 0.184 0.000 2.567 198 Y HA 0.741 5.671 4.550 0.632 0.000 0.333 198 Y C 0.333 176.292 175.900 0.098 0.000 1.106 198 Y CA -0.551 57.646 58.100 0.162 0.000 1.157 198 Y CB 2.342 40.858 38.460 0.093 0.000 1.277 198 Y HN 0.390 nan 8.280 nan 0.000 0.490 199 V N 2.173 122.221 119.914 0.222 0.000 2.888 199 V HA 0.477 4.976 4.120 0.633 0.000 0.309 199 V C -1.606 174.515 176.094 0.045 0.000 1.114 199 V CA -1.169 61.088 62.300 -0.071 0.000 0.940 199 V CB 1.934 33.532 31.823 -0.374 0.000 1.021 199 V HN 0.721 nan 8.190 nan 0.000 0.426 200 K N 7.216 127.609 120.400 -0.011 0.000 2.262 200 K HA 0.569 5.269 4.320 0.633 0.000 0.282 200 K C -0.515 176.130 176.600 0.074 0.000 1.066 200 K CA -0.231 56.069 56.287 0.021 0.000 0.901 200 K CB 1.074 33.409 32.500 -0.276 0.000 1.089 200 K HN 0.598 nan 8.250 nan 0.000 0.476 201 M N 2.341 122.078 119.600 0.228 0.000 2.300 201 M HA 0.300 5.160 4.480 0.633 0.000 0.348 201 M C 0.205 176.610 176.300 0.175 0.000 1.151 201 M CA -0.783 54.655 55.300 0.230 0.000 1.046 201 M CB 1.609 34.409 32.600 0.332 0.000 1.647 201 M HN 0.663 nan 8.290 nan 0.000 0.451 202 A N 3.572 126.329 122.820 -0.105 0.000 2.531 202 A HA 0.193 4.893 4.320 0.633 0.000 0.236 202 A C 0.009 177.612 177.584 0.032 0.000 1.062 202 A CA 0.334 52.232 52.037 -0.232 0.000 0.760 202 A CB 0.111 18.669 19.000 -0.738 0.000 0.995 202 A HN 0.848 nan 8.150 nan 0.000 0.501 203 K N 1.520 121.890 120.400 -0.051 0.000 2.371 203 K HA 0.413 5.112 4.320 0.633 0.000 0.251 203 K C -1.134 175.401 176.600 -0.109 0.000 0.934 203 K CA -0.539 55.641 56.287 -0.178 0.000 0.798 203 K CB 1.039 33.094 32.500 -0.741 0.000 1.204 203 K HN 0.654 nan 8.250 nan 0.000 0.427 204 D N 2.586 122.955 120.400 -0.050 0.000 2.746 204 D HA -0.163 4.856 4.640 0.633 0.000 0.241 204 D C 0.481 176.784 176.300 0.006 0.000 1.140 204 D CA 0.633 54.609 54.000 -0.039 0.000 0.707 204 D CB -0.321 40.409 40.800 -0.118 0.000 1.034 204 D HN 0.671 nan 8.370 nan 0.000 0.423 205 R N -0.215 120.319 120.500 0.057 0.000 2.090 205 R HA -0.015 4.704 4.340 0.633 0.000 0.228 205 R C 1.677 178.028 176.300 0.085 0.000 1.110 205 R CA 1.596 57.758 56.100 0.104 0.000 0.973 205 R CB 0.288 30.677 30.300 0.148 0.000 0.869 205 R HN 0.358 nan 8.270 nan 0.000 0.440 206 R N -2.276 118.253 120.500 0.048 0.000 1.183 206 R HA -0.170 4.550 4.340 0.633 0.000 0.024 206 R C 0.642 176.984 176.300 0.070 0.000 0.959 206 R CA 1.121 57.246 56.100 0.042 0.000 1.986 206 R CB -1.461 28.869 30.300 0.050 0.000 0.166 206 R HN 0.369 nan 8.270 nan 0.000 0.730 207 N N 2.123 120.882 118.700 0.098 0.000 2.471 207 N HA -0.032 5.088 4.740 0.633 0.000 0.205 207 N C 0.552 176.189 175.510 0.212 0.000 1.251 207 N CA 1.313 54.442 53.050 0.131 0.000 0.843 207 N CB 0.199 38.742 38.487 0.094 0.000 1.044 207 N HN 0.581 nan 8.380 nan 0.000 0.461 208 H N -2.394 116.708 119.070 0.054 0.000 4.020 208 H HA -0.198 4.737 4.556 0.632 0.000 0.136 208 H C -1.027 174.337 175.328 0.060 0.000 0.717 208 H CA 1.064 57.141 56.048 0.049 0.000 1.244 208 H CB -1.453 28.332 29.762 0.037 0.000 0.713 208 H HN 0.594 nan 8.280 nan 0.000 0.558 209 c N 1.001 119.719 118.600 0.196 0.000 2.364 209 c HA 0.745 5.694 4.570 0.633 0.000 0.324 209 c C 0.801 174.977 174.090 0.143 0.000 1.234 209 c CA 0.789 57.212 56.329 0.158 0.000 1.417 209 c CB 0.711 43.298 42.510 0.129 0.000 2.101 209 c HN 1.342 nan 8.230 nan 0.000 0.466 210 G N 4.716 113.605 108.800 0.149 0.000 2.992 210 G HA2 0.068 4.408 3.960 0.633 0.000 0.677 210 G HA3 0.068 4.408 3.960 0.633 0.000 0.677 210 G C -0.596 174.351 174.900 0.078 0.000 1.191 210 G CA 0.048 45.216 45.100 0.114 0.000 1.178 210 G HN 2.189 nan 8.290 nan 0.000 0.506 211 I N -0.446 120.147 120.570 0.038 0.000 4.338 211 I HA 0.668 5.217 4.170 0.633 0.000 0.329 211 I C 1.503 177.544 176.117 -0.127 0.000 1.378 211 I CA 0.382 61.650 61.300 -0.054 0.000 1.170 211 I CB 1.147 39.085 38.000 -0.104 0.000 1.206 211 I HN 0.718 nan 8.210 nan 0.000 0.432 212 A N 1.207 123.968 122.820 -0.097 0.000 2.478 212 A HA 0.232 4.932 4.320 0.633 0.000 0.239 212 A C 1.858 179.411 177.584 -0.051 0.000 1.480 212 A CA 0.727 52.703 52.037 -0.102 0.000 1.308 212 A CB -0.819 18.149 19.000 -0.053 0.000 0.899 212 A HN 0.560 nan 8.150 nan 0.000 0.600 213 S N 0.591 116.258 115.700 -0.055 0.000 2.436 213 S HA -0.002 4.847 4.470 0.633 0.000 0.215 213 S C 1.380 175.959 174.600 -0.036 0.000 1.047 213 S CA 1.431 59.609 58.200 -0.036 0.000 1.086 213 S CB -0.206 62.968 63.200 -0.043 0.000 1.072 213 S HN 1.125 nan 8.310 nan 0.000 0.411 214 A N 0.678 123.468 122.820 -0.050 0.000 3.232 214 A HA 0.759 5.458 4.320 0.633 0.000 0.312 214 A C 0.006 177.571 177.584 -0.031 0.000 1.185 214 A CA -0.067 51.941 52.037 -0.048 0.000 1.011 214 A CB -0.392 18.560 19.000 -0.080 0.000 1.096 214 A HN 0.698 nan 8.150 nan 0.000 0.543 215 A N 1.187 124.000 122.820 -0.011 0.000 2.363 215 A HA 0.731 5.431 4.320 0.633 0.000 0.270 215 A C 0.548 178.176 177.584 0.074 0.000 1.121 215 A CA 0.474 52.520 52.037 0.016 0.000 0.800 215 A CB 0.089 19.088 19.000 -0.003 0.000 1.052 215 A HN 1.812 nan 8.150 nan 0.000 0.493 216 S N 0.761 116.542 115.700 0.135 0.000 2.595 216 S HA 0.743 5.592 4.470 0.633 0.000 0.270 216 S C -1.053 173.693 174.600 0.244 0.000 1.145 216 S CA -0.468 57.826 58.200 0.157 0.000 0.825 216 S CB 0.766 64.076 63.200 0.183 0.000 1.107 216 S HN 1.896 nan 8.310 nan 0.000 0.461 217 Y N -1.821 118.518 120.300 0.065 0.000 2.552 217 Y HA 0.846 5.775 4.550 0.632 0.000 0.337 217 Y C -3.388 172.261 175.900 -0.417 0.000 1.094 217 Y CA -2.324 55.656 58.100 -0.200 0.000 1.028 217 Y CB 1.056 39.445 38.460 -0.118 0.000 1.321 217 Y HN 0.596 nan 8.280 nan 0.000 0.456 218 P HA 0.177 nan 4.420 nan 0.000 0.278 218 P C -0.432 176.798 177.300 -0.117 0.000 1.238 218 P CA -0.082 62.676 63.100 -0.569 0.000 0.794 218 P CB 1.576 32.856 31.700 -0.699 0.000 0.955 219 T N -0.682 113.832 114.554 -0.068 0.000 2.837 219 T HA 0.567 5.296 4.350 0.633 0.000 0.285 219 T C 0.412 175.110 174.700 -0.003 0.000 0.984 219 T CA -0.593 61.511 62.100 0.008 0.000 1.049 219 T CB 0.730 69.594 68.868 -0.007 0.000 0.947 219 T HN 0.357 nan 8.240 nan 0.000 0.472 220 V N 0.000 119.919 119.914 0.009 0.000 2.409 220 V HA 0.000 4.500 4.120 0.633 0.000 0.244 220 V CA 0.000 62.302 62.300 0.003 0.000 1.235 220 V CB 0.000 31.823 31.823 0.001 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556