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 3ntq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEVPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 3.509 119.205 115.700 -0.006 0.000 2.525 2 S HA 0.602 5.073 4.470 0.002 0.000 0.278 2 S C -0.280 174.317 174.600 -0.005 0.000 1.234 2 S CA -0.795 57.399 58.200 -0.010 0.000 1.058 2 S CB 1.789 64.984 63.200 -0.009 0.000 0.983 2 S HN 0.682 nan 8.310 nan 0.000 0.495 3 L N 3.160 124.375 121.223 -0.015 0.000 2.559 3 L HA 0.232 4.573 4.340 0.002 0.000 0.274 3 L C 0.306 177.187 176.870 0.018 0.000 1.205 3 L CA 0.733 55.570 54.840 -0.005 0.000 0.907 3 L CB -0.027 42.007 42.059 -0.041 0.000 1.153 3 L HN 0.745 nan 8.230 nan 0.000 0.490 4 R N 6.061 126.583 120.500 0.037 0.000 2.198 4 R HA 0.514 4.855 4.340 0.002 0.000 0.339 4 R C -0.819 175.523 176.300 0.070 0.000 1.020 4 R CA -0.280 55.849 56.100 0.048 0.000 0.864 4 R CB 0.664 30.991 30.300 0.046 0.000 1.105 4 R HN 0.616 nan 8.270 nan 0.000 0.463 5 I N 1.473 122.085 120.570 0.071 0.000 2.404 5 I HA 0.384 4.555 4.170 0.002 0.000 0.293 5 I C 0.510 176.677 176.117 0.082 0.000 0.992 5 I CA -0.424 60.932 61.300 0.093 0.000 1.149 5 I CB 2.193 40.248 38.000 0.091 0.000 1.315 5 I HN 0.618 nan 8.210 nan 0.000 0.446 6 G N 5.474 114.329 108.800 0.092 0.000 2.416 6 G HA2 0.595 4.556 3.960 0.002 0.000 0.324 6 G HA3 0.595 4.556 3.960 0.002 0.000 0.324 6 G C -0.989 173.959 174.900 0.080 0.000 1.194 6 G CA -0.367 44.786 45.100 0.089 0.000 0.922 6 G HN 0.334 nan 8.290 nan 0.000 0.467 7 V N 3.406 123.367 119.914 0.077 0.000 2.394 7 V HA 0.358 4.479 4.120 0.002 0.000 0.282 7 V C 0.099 176.238 176.094 0.075 0.000 1.031 7 V CA -0.556 61.785 62.300 0.068 0.000 0.881 7 V CB 1.348 33.205 31.823 0.057 0.000 0.982 7 V HN 0.618 nan 8.190 nan 0.000 0.451 8 I N 4.681 125.293 120.570 0.070 0.000 2.307 8 I HA 0.639 4.810 4.170 0.002 0.000 0.287 8 I C 0.749 176.915 176.117 0.082 0.000 1.054 8 I CA 0.071 61.416 61.300 0.075 0.000 1.218 8 I CB 1.061 39.102 38.000 0.069 0.000 1.398 8 I HN 0.923 nan 8.210 nan 0.000 0.475 9 G N 3.311 112.155 108.800 0.074 0.000 3.035 9 G HA2 -0.157 3.804 3.960 0.002 0.000 0.674 9 G HA3 -0.157 3.804 3.960 0.002 0.000 0.674 9 G C 0.024 174.948 174.900 0.039 0.000 1.159 9 G CA -0.310 44.825 45.100 0.059 0.000 1.098 9 G HN 0.701 nan 8.290 nan 0.000 0.473 10 T N 0.566 115.135 114.554 0.025 0.000 3.285 10 T HA 0.615 4.966 4.350 0.002 0.000 0.232 10 T C 1.397 176.094 174.700 -0.005 0.000 0.973 10 T CA 0.722 62.837 62.100 0.024 0.000 1.023 10 T CB 0.782 69.674 68.868 0.040 0.000 1.158 10 T HN 1.493 nan 8.240 nan 0.000 0.590 11 G N 0.777 109.556 108.800 -0.035 0.000 2.504 11 G HA2 0.514 4.475 3.960 0.002 0.000 0.257 11 G HA3 0.514 4.475 3.960 0.002 0.000 0.257 11 G C 1.284 176.153 174.900 -0.052 0.000 1.451 11 G CA -0.371 44.683 45.100 -0.077 0.000 1.059 11 G HN 0.503 nan 8.290 nan 0.000 0.550 12 A N -1.077 121.705 122.820 -0.064 0.000 1.902 12 A HA -0.001 4.320 4.320 0.002 0.000 0.217 12 A C 2.309 179.852 177.584 -0.069 0.000 1.181 12 A CA 1.671 53.681 52.037 -0.045 0.000 0.623 12 A CB -0.394 18.592 19.000 -0.023 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.443 13 I N -0.503 120.025 120.570 -0.071 0.000 2.703 13 I HA 0.061 4.232 4.170 0.002 0.000 0.259 13 I C 2.310 178.304 176.117 -0.206 0.000 1.151 13 I CA 1.015 62.220 61.300 -0.159 0.000 1.470 13 I CB -0.449 37.499 38.000 -0.086 0.000 1.112 13 I HN 0.234 nan 8.210 nan 0.000 0.437 14 G N -0.367 108.396 108.800 -0.061 0.000 2.448 14 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 14 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 14 G C 1.772 176.656 174.900 -0.026 0.000 1.135 14 G CA 0.391 45.496 45.100 0.008 0.000 0.784 14 G HN 0.278 nan 8.290 nan 0.000 0.543 15 K N -0.029 120.346 120.400 -0.041 0.000 2.155 15 K HA 0.009 4.330 4.320 0.002 0.000 0.203 15 K C 2.392 178.920 176.600 -0.120 0.000 1.052 15 K CA 0.781 57.056 56.287 -0.020 0.000 0.948 15 K CB 0.074 32.620 32.500 0.076 0.000 0.728 15 K HN 0.075 nan 8.250 nan 0.000 0.448 16 E N 0.063 120.157 120.200 -0.178 0.000 2.072 16 E HA -0.143 4.208 4.350 0.002 0.000 0.190 16 E C 1.919 178.386 176.600 -0.221 0.000 0.982 16 E CA 1.170 57.425 56.400 -0.241 0.000 0.803 16 E CB -0.086 29.397 29.700 -0.362 0.000 0.755 16 E HN 0.377 nan 8.360 nan 0.000 0.453 17 H N 0.220 119.183 119.070 -0.177 0.000 2.423 17 H HA 0.030 4.587 4.556 0.002 0.000 0.297 17 H C 2.263 177.471 175.328 -0.200 0.000 1.075 17 H CA 0.649 56.586 56.048 -0.184 0.000 1.342 17 H CB -0.155 29.510 29.762 -0.160 0.000 1.395 17 H HN 0.158 nan 8.280 nan 0.000 0.530 18 I N 0.515 121.017 120.570 -0.113 0.000 2.394 18 I HA -0.234 3.937 4.170 0.002 0.000 0.251 18 I C 2.308 178.195 176.117 -0.383 0.000 1.136 18 I CA 1.214 62.376 61.300 -0.230 0.000 1.425 18 I CB -0.087 37.750 38.000 -0.271 0.000 1.079 18 I HN 0.190 nan 8.210 nan 0.000 0.425 19 N N 1.267 119.687 118.700 -0.466 0.000 2.171 19 N HA -0.186 4.555 4.740 0.002 0.000 0.184 19 N C 2.049 177.443 175.510 -0.194 0.000 1.021 19 N CA 1.074 53.860 53.050 -0.440 0.000 0.854 19 N CB -0.025 38.259 38.487 -0.338 0.000 0.994 19 N HN 0.247 nan 8.380 nan 0.000 0.426 20 R N 0.480 120.903 120.500 -0.129 0.000 2.062 20 R HA -0.025 4.316 4.340 0.002 0.000 0.231 20 R C 2.096 178.351 176.300 -0.075 0.000 1.136 20 R CA 1.605 57.663 56.100 -0.070 0.000 0.948 20 R CB -1.038 29.249 30.300 -0.023 0.000 0.845 20 R HN 0.233 nan 8.270 nan 0.000 0.430 21 I N 1.588 122.105 120.570 -0.089 0.000 2.248 21 I HA -0.252 3.919 4.170 0.002 0.000 0.248 21 I C 1.993 178.068 176.117 -0.071 0.000 1.107 21 I CA 1.767 63.019 61.300 -0.081 0.000 1.373 21 I CB -0.370 37.581 38.000 -0.082 0.000 1.055 21 I HN 0.324 nan 8.210 nan 0.000 0.418 22 T N 0.044 114.541 114.554 -0.095 0.000 2.896 22 T HA 0.005 4.356 4.350 0.002 0.000 0.263 22 T C 1.401 176.077 174.700 -0.040 0.000 1.050 22 T CA 1.063 63.121 62.100 -0.070 0.000 1.140 22 T CB 0.001 68.810 68.868 -0.099 0.000 0.877 22 T HN 0.297 nan 8.240 nan 0.000 0.457 23 N N -0.327 118.346 118.700 -0.045 0.000 2.143 23 N HA 0.230 4.971 4.740 0.002 0.000 0.222 23 N C 0.923 176.423 175.510 -0.017 0.000 1.264 23 N CA 0.127 53.166 53.050 -0.019 0.000 0.897 23 N CB 1.067 39.552 38.487 -0.003 0.000 1.092 23 N HN 0.304 nan 8.380 nan 0.000 0.516 24 K N -0.393 119.992 120.400 -0.026 0.000 2.631 24 K HA 0.321 4.642 4.320 0.002 0.000 0.200 24 K C 0.588 177.174 176.600 -0.023 0.000 1.481 24 K CA 0.133 56.408 56.287 -0.019 0.000 1.087 24 K CB 1.313 33.803 32.500 -0.016 0.000 1.502 24 K HN -0.114 nan 8.250 nan 0.000 0.560 25 L N 0.592 121.795 121.223 -0.033 0.000 2.642 25 L HA 0.348 4.689 4.340 0.002 0.000 0.229 25 L C 0.302 177.152 176.870 -0.033 0.000 1.179 25 L CA -0.651 54.167 54.840 -0.038 0.000 0.834 25 L CB 1.114 43.141 42.059 -0.054 0.000 1.515 25 L HN -0.040 nan 8.230 nan 0.000 0.512 26 S N -1.058 114.620 115.700 -0.036 0.000 2.557 26 S HA 0.609 5.080 4.470 0.002 0.000 0.291 26 S C -0.023 174.556 174.600 -0.036 0.000 1.116 26 S CA 0.163 58.345 58.200 -0.031 0.000 0.992 26 S CB 1.353 64.537 63.200 -0.027 0.000 1.028 26 S HN 1.014 nan 8.310 nan 0.000 0.484 27 G N 2.066 110.848 108.800 -0.030 0.000 2.203 27 G HA2 0.326 4.287 3.960 0.002 0.000 0.231 27 G HA3 0.326 4.287 3.960 0.002 0.000 0.231 27 G C 0.032 174.912 174.900 -0.032 0.000 1.058 27 G CA -0.093 44.988 45.100 -0.031 0.000 0.781 27 G HN 1.645 nan 8.290 nan 0.000 0.496 28 A N -0.628 122.177 122.820 -0.024 0.000 2.608 28 A HA 0.903 5.224 4.320 0.002 0.000 0.292 28 A C -0.557 177.021 177.584 -0.010 0.000 1.066 28 A CA 0.131 52.158 52.037 -0.016 0.000 0.676 28 A CB 1.245 20.235 19.000 -0.016 0.000 1.277 28 A HN 1.502 nan 8.150 nan 0.000 0.413 29 E N 0.994 121.195 120.200 0.002 0.000 2.408 29 E HA 0.659 5.010 4.350 0.002 0.000 0.275 29 E C -1.313 175.297 176.600 0.016 0.000 0.935 29 E CA -0.980 55.423 56.400 0.004 0.000 0.775 29 E CB 1.452 31.157 29.700 0.009 0.000 1.277 29 E HN 0.358 nan 8.360 nan 0.000 0.455 30 I N 2.985 123.562 120.570 0.012 0.000 2.301 30 I HA 0.073 4.244 4.170 0.002 0.000 0.292 30 I C 0.933 177.075 176.117 0.041 0.000 1.046 30 I CA -0.663 60.653 61.300 0.026 0.000 1.282 30 I CB 0.776 38.782 38.000 0.010 0.000 1.409 30 I HN 0.670 nan 8.210 nan 0.000 0.484 31 V N 2.869 122.818 119.914 0.059 0.000 3.528 31 V HA 0.765 4.886 4.120 0.002 0.000 0.294 31 V C 0.486 176.639 176.094 0.099 0.000 1.404 31 V CA 0.042 62.383 62.300 0.068 0.000 1.065 31 V CB 0.165 32.030 31.823 0.069 0.000 0.904 31 V HN 0.774 nan 8.190 nan 0.000 0.435 32 A N 0.433 123.321 122.820 0.113 0.000 2.573 32 A HA 0.745 5.066 4.320 0.002 0.000 0.299 32 A C -0.986 176.691 177.584 0.155 0.000 1.060 32 A CA 0.083 52.228 52.037 0.180 0.000 0.736 32 A CB 1.494 20.671 19.000 0.295 0.000 1.280 32 A HN 1.533 nan 8.150 nan 0.000 0.401 33 V N -1.163 118.847 119.914 0.161 0.000 3.049 33 V HA 1.000 5.121 4.120 0.002 0.000 0.309 33 V C -0.573 175.617 176.094 0.159 0.000 1.148 33 V CA -0.020 62.358 62.300 0.130 0.000 0.990 33 V CB 1.593 33.467 31.823 0.085 0.000 1.039 33 V HN 1.865 nan 8.190 nan 0.000 0.430 34 T N 1.476 116.109 114.554 0.131 0.000 3.071 34 T HA 0.564 4.915 4.350 0.002 0.000 0.311 34 T C -1.467 173.285 174.700 0.087 0.000 1.042 34 T CA -0.093 62.081 62.100 0.125 0.000 1.028 34 T CB 1.511 70.470 68.868 0.152 0.000 1.068 34 T HN 1.208 nan 8.240 nan 0.000 0.451 35 D N 2.147 122.588 120.400 0.069 0.000 2.467 35 D HA 0.551 5.192 4.640 0.002 0.000 0.245 35 D C 0.931 177.263 176.300 0.054 0.000 1.038 35 D CA -0.574 53.458 54.000 0.052 0.000 1.038 35 D CB 2.028 42.847 40.800 0.031 0.000 1.278 35 D HN 0.257 nan 8.370 nan 0.000 0.564 36 V N 0.892 120.835 119.914 0.049 0.000 2.788 36 V HA 0.012 4.133 4.120 0.002 0.000 0.251 36 V C 0.642 176.760 176.094 0.041 0.000 1.068 36 V CA 0.942 63.275 62.300 0.055 0.000 1.090 36 V CB -0.472 31.395 31.823 0.074 0.000 0.710 36 V HN 0.524 nan 8.190 nan 0.000 0.467 37 N N 0.799 119.515 118.700 0.027 0.000 3.083 37 N HA 0.047 4.788 4.740 0.002 0.000 0.260 37 N C 1.099 176.619 175.510 0.018 0.000 1.163 37 N CA 0.129 53.191 53.050 0.018 0.000 1.060 37 N CB 0.525 39.015 38.487 0.005 0.000 1.345 37 N HN 0.466 nan 8.380 nan 0.000 0.515 38 Q N 0.814 120.628 119.800 0.024 0.000 2.325 38 Q HA -0.233 4.108 4.340 0.002 0.000 0.211 38 Q C 1.306 177.313 176.000 0.012 0.000 0.988 38 Q CA 1.680 57.497 55.803 0.022 0.000 0.887 38 Q CB 0.132 28.884 28.738 0.024 0.000 0.915 38 Q HN 0.713 nan 8.270 nan 0.000 0.440 39 E N -0.871 119.334 120.200 0.008 0.000 2.106 39 E HA -0.185 4.166 4.350 0.002 0.000 0.192 39 E C 1.780 178.380 176.600 -0.000 0.000 0.984 39 E CA 0.861 57.262 56.400 0.002 0.000 0.806 39 E CB -0.145 29.555 29.700 0.000 0.000 0.750 39 E HN 0.508 nan 8.360 nan 0.000 0.458 40 A N 1.271 124.091 122.820 0.001 0.000 1.902 40 A HA -0.076 4.245 4.320 0.002 0.000 0.217 40 A C 2.332 179.921 177.584 0.008 0.000 1.181 40 A CA 1.650 53.686 52.037 -0.001 0.000 0.623 40 A CB -0.690 18.307 19.000 -0.006 0.000 0.818 40 A HN 0.372 nan 8.150 nan 0.000 0.443 41 A N -1.592 121.238 122.820 0.016 0.000 2.248 41 A HA -0.023 4.298 4.320 0.002 0.000 0.210 41 A C 1.867 179.463 177.584 0.021 0.000 1.174 41 A CA 1.442 53.495 52.037 0.028 0.000 0.750 41 A CB -0.329 18.693 19.000 0.036 0.000 0.780 41 A HN 0.645 nan 8.150 nan 0.000 0.478 42 Q N -1.349 118.456 119.800 0.008 0.000 2.317 42 Q HA 0.167 4.508 4.340 0.002 0.000 0.220 42 Q C 1.498 177.495 176.000 -0.005 0.000 0.873 42 Q CA 0.212 56.014 55.803 -0.001 0.000 0.936 42 Q CB 0.334 29.067 28.738 -0.008 0.000 1.105 42 Q HN 0.587 nan 8.270 nan 0.000 0.520 43 K N -0.905 119.491 120.400 -0.006 0.000 2.334 43 K HA 0.091 4.411 4.320 0.002 0.000 0.195 43 K C 1.527 178.112 176.600 -0.025 0.000 1.045 43 K CA 0.323 56.598 56.287 -0.021 0.000 1.004 43 K CB 0.765 33.248 32.500 -0.027 0.000 0.837 43 K HN 0.000 nan 8.250 nan 0.000 0.510 44 V N 0.921 120.841 119.914 0.010 0.000 2.488 44 V HA -0.155 3.966 4.120 0.002 0.000 0.246 44 V C 2.103 178.255 176.094 0.097 0.000 1.046 44 V CA 1.161 63.496 62.300 0.057 0.000 1.053 44 V CB 0.051 31.944 31.823 0.116 0.000 0.679 44 V HN 0.019 nan 8.190 nan 0.000 0.458 45 V N 0.078 120.030 119.914 0.064 0.000 2.490 45 V HA -0.255 3.866 4.120 0.002 0.000 0.250 45 V C 2.367 178.485 176.094 0.040 0.000 1.061 45 V CA 2.016 64.353 62.300 0.062 0.000 1.064 45 V CB -0.520 31.321 31.823 0.031 0.000 0.670 45 V HN 0.634 nan 8.190 nan 0.000 0.461 46 E N -0.557 119.645 120.200 0.004 0.000 2.076 46 E HA -0.234 4.117 4.350 0.002 0.000 0.190 46 E C 2.251 178.819 176.600 -0.054 0.000 0.979 46 E CA 0.967 57.355 56.400 -0.020 0.000 0.807 46 E CB -0.103 29.578 29.700 -0.032 0.000 0.761 46 E HN 0.623 nan 8.360 nan 0.000 0.454 47 Q N 0.116 119.848 119.800 -0.113 0.000 2.061 47 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 47 Q C 0.582 176.381 176.000 -0.335 0.000 0.984 47 Q CA 1.461 57.095 55.803 -0.282 0.000 0.846 47 Q CB 0.044 28.515 28.738 -0.446 0.000 0.902 47 Q HN 0.325 nan 8.270 nan 0.000 0.421 48 Y N 0.529 120.822 120.300 -0.012 0.000 2.746 48 Y HA 0.225 4.776 4.550 0.002 0.000 0.312 48 Y C -0.206 175.690 175.900 -0.008 0.000 1.117 48 Y CA -0.245 57.849 58.100 -0.010 0.000 1.324 48 Y CB 0.091 38.546 38.460 -0.009 0.000 1.173 48 Y HN 0.167 nan 8.280 nan 0.000 0.529 49 Q N 0.510 120.357 119.800 0.079 0.000 2.358 49 Q HA -0.227 4.114 4.340 0.002 0.000 0.318 49 Q C -0.401 175.637 176.000 0.063 0.000 1.243 49 Q CA 0.431 56.265 55.803 0.052 0.000 0.949 49 Q CB -1.249 27.511 28.738 0.035 0.000 1.224 49 Q HN 0.563 nan 8.270 nan 0.000 0.473 50 L N -0.066 121.205 121.223 0.081 0.000 2.467 50 L HA 0.078 4.419 4.340 0.002 0.000 0.270 50 L C 1.090 177.983 176.870 0.038 0.000 1.205 50 L CA -0.033 54.845 54.840 0.064 0.000 0.828 50 L CB 0.287 42.391 42.059 0.074 0.000 1.101 50 L HN 0.209 nan 8.230 nan 0.000 0.479 51 N N 1.811 120.529 118.700 0.031 0.000 3.194 51 N HA 0.431 5.172 4.740 0.002 0.000 0.271 51 N C -0.987 174.536 175.510 0.022 0.000 1.308 51 N CA -0.012 53.051 53.050 0.021 0.000 1.042 51 N CB 0.854 39.352 38.487 0.019 0.000 1.310 51 N HN 0.653 nan 8.380 nan 0.000 0.502 52 A N 0.298 123.129 122.820 0.019 0.000 2.435 52 A HA 0.652 4.973 4.320 0.002 0.000 0.304 52 A C 0.001 177.576 177.584 -0.016 0.000 1.064 52 A CA -0.530 51.520 52.037 0.021 0.000 0.727 52 A CB 0.963 19.987 19.000 0.040 0.000 1.284 52 A HN 0.199 nan 8.150 nan 0.000 0.415 53 T N 1.112 115.646 114.554 -0.034 0.000 2.897 53 T HA 0.443 4.794 4.350 0.002 0.000 0.294 53 T C -0.147 174.408 174.700 -0.242 0.000 1.004 53 T CA -0.074 61.916 62.100 -0.185 0.000 1.106 53 T CB 0.846 69.544 68.868 -0.284 0.000 0.949 53 T HN 0.472 nan 8.240 nan 0.000 0.520 54 V N 4.404 124.131 119.914 -0.311 0.000 2.294 54 V HA 0.297 4.418 4.120 0.002 0.000 0.272 54 V C -0.763 175.163 176.094 -0.281 0.000 1.027 54 V CA -0.902 61.280 62.300 -0.197 0.000 0.823 54 V CB -0.515 31.254 31.823 -0.091 0.000 1.030 54 V HN 0.750 nan 8.190 nan 0.000 0.457 55 Y N 6.024 126.338 120.300 0.023 0.000 2.307 55 Y HA 0.331 4.882 4.550 0.002 0.000 0.324 55 Y C -1.310 174.604 175.900 0.024 0.000 1.238 55 Y CA -2.102 56.011 58.100 0.023 0.000 1.280 55 Y CB 0.687 39.162 38.460 0.024 0.000 1.248 55 Y HN 0.397 nan 8.280 nan 0.000 0.508 56 P HA -0.020 nan 4.420 nan 0.000 0.224 56 P C -0.989 176.374 177.300 0.106 0.000 1.157 56 P CA 1.008 64.172 63.100 0.107 0.000 0.799 56 P CB 0.345 32.097 31.700 0.087 0.000 0.809 57 N N -2.707 116.068 118.700 0.126 0.000 2.825 57 N HA 0.116 4.857 4.740 0.002 0.000 0.253 57 N C 0.027 175.575 175.510 0.064 0.000 1.426 57 N CA -0.724 52.377 53.050 0.085 0.000 0.851 57 N CB 0.124 38.648 38.487 0.061 0.000 1.470 57 N HN -0.352 nan 8.380 nan 0.000 0.517 58 D N -0.143 120.282 120.400 0.041 0.000 2.103 58 D HA -0.264 4.377 4.640 0.002 0.000 0.190 58 D C 0.614 176.887 176.300 -0.045 0.000 0.997 58 D CA 1.686 55.691 54.000 0.008 0.000 0.833 58 D CB -0.830 39.984 40.800 0.023 0.000 0.961 58 D HN 0.648 nan 8.370 nan 0.000 0.447 59 D N 0.663 121.046 120.400 -0.028 0.000 2.191 59 D HA -0.192 4.449 4.640 0.002 0.000 0.190 59 D C 2.176 178.416 176.300 -0.100 0.000 1.007 59 D CA 2.328 56.301 54.000 -0.046 0.000 0.865 59 D CB -0.250 40.540 40.800 -0.016 0.000 0.929 59 D HN 0.337 nan 8.370 nan 0.000 0.447 60 S N 1.302 116.941 115.700 -0.103 0.000 2.356 60 S HA -0.155 4.316 4.470 0.002 0.000 0.223 60 S C 2.207 176.434 174.600 -0.622 0.000 1.032 60 S CA 0.534 58.626 58.200 -0.181 0.000 1.005 60 S CB -0.633 62.604 63.200 0.061 0.000 0.867 60 S HN 0.243 nan 8.310 nan 0.000 0.449 61 L N 1.182 121.961 121.223 -0.739 0.000 2.046 61 L HA 0.022 4.363 4.340 0.002 0.000 0.208 61 L C 2.129 178.740 176.870 -0.432 0.000 1.077 61 L CA 1.278 55.569 54.840 -0.915 0.000 0.747 61 L CB -0.274 41.575 42.059 -0.350 0.000 0.896 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 L N -0.672 120.406 121.223 -0.241 0.000 2.376 62 L HA -0.108 4.233 4.340 0.002 0.000 0.219 62 L C 2.641 179.436 176.870 -0.126 0.000 1.133 62 L CA 0.656 55.416 54.840 -0.134 0.000 0.816 62 L CB -0.706 41.307 42.059 -0.076 0.000 0.933 62 L HN 0.337 nan 8.230 nan 0.000 0.449 63 A N -0.848 121.874 122.820 -0.163 0.000 1.897 63 A HA -0.151 4.169 4.320 0.002 0.000 0.215 63 A C 1.052 178.577 177.584 -0.097 0.000 1.181 63 A CA 0.403 52.374 52.037 -0.110 0.000 0.620 63 A CB -0.347 18.597 19.000 -0.093 0.000 0.821 63 A HN 0.322 nan 8.150 nan 0.000 0.443 64 D N 0.612 120.917 120.400 -0.158 0.000 2.586 64 D HA -0.049 4.592 4.640 0.002 0.000 0.234 64 D C 0.574 176.859 176.300 -0.025 0.000 1.132 64 D CA 0.508 54.472 54.000 -0.061 0.000 0.860 64 D CB 0.383 41.154 40.800 -0.049 0.000 1.159 64 D HN 0.509 nan 8.370 nan 0.000 0.490 65 E N 2.600 122.803 120.200 0.006 0.000 2.478 65 E HA -0.072 4.279 4.350 0.002 0.000 0.194 65 E C 1.089 177.699 176.600 0.017 0.000 1.045 65 E CA -0.118 56.284 56.400 0.004 0.000 0.868 65 E CB 0.211 29.914 29.700 0.005 0.000 0.885 65 E HN 0.422 nan 8.360 nan 0.000 0.505 66 N N 0.973 119.694 118.700 0.035 0.000 2.025 66 N HA -0.128 4.613 4.740 0.002 0.000 0.194 66 N C 0.929 176.463 175.510 0.040 0.000 1.044 66 N CA 1.036 54.112 53.050 0.043 0.000 0.851 66 N CB -0.503 38.023 38.487 0.065 0.000 1.036 66 N HN 0.090 nan 8.380 nan 0.000 0.422 67 V N 0.837 120.776 119.914 0.041 0.000 2.458 67 V HA 0.036 4.157 4.120 0.002 0.000 0.287 67 V C -0.019 176.099 176.094 0.040 0.000 1.009 67 V CA -0.007 62.321 62.300 0.047 0.000 1.091 67 V CB 0.207 32.056 31.823 0.044 0.000 0.960 67 V HN 0.129 nan 8.190 nan 0.000 0.476 68 D N 4.435 124.874 120.400 0.065 0.000 2.213 68 D HA 0.429 5.070 4.640 0.002 0.000 0.205 68 D C 0.800 177.181 176.300 0.136 0.000 0.961 68 D CA 1.368 55.417 54.000 0.082 0.000 0.853 68 D CB 0.216 41.089 40.800 0.123 0.000 0.967 68 D HN 1.001 nan 8.370 nan 0.000 0.496 69 A N 0.216 123.139 122.820 0.171 0.000 2.549 69 A HA 0.638 4.959 4.320 0.002 0.000 0.297 69 A C -1.145 176.576 177.584 0.227 0.000 1.061 69 A CA -0.829 51.370 52.037 0.270 0.000 0.690 69 A CB 1.468 20.696 19.000 0.380 0.000 1.287 69 A HN 0.136 nan 8.150 nan 0.000 0.402 70 V N -0.527 119.530 119.914 0.238 0.000 2.680 70 V HA 0.825 4.946 4.120 0.002 0.000 0.309 70 V C -1.137 175.028 176.094 0.118 0.000 1.052 70 V CA -1.003 61.385 62.300 0.146 0.000 0.908 70 V CB 1.392 33.269 31.823 0.089 0.000 1.001 70 V HN 0.667 nan 8.190 nan 0.000 0.431 71 L N 4.700 125.965 121.223 0.070 0.000 2.260 71 L HA 0.482 4.823 4.340 0.002 0.000 0.289 71 L C 0.159 177.047 176.870 0.030 0.000 1.057 71 L CA -0.146 54.722 54.840 0.046 0.000 0.811 71 L CB 1.343 43.420 42.059 0.030 0.000 1.184 71 L HN 0.651 nan 8.230 nan 0.000 0.429 72 V N 3.466 123.355 119.914 -0.040 0.000 2.353 72 V HA 0.356 4.477 4.120 0.002 0.000 0.264 72 V C 0.663 176.680 176.094 -0.128 0.000 1.049 72 V CA -0.105 62.135 62.300 -0.101 0.000 0.896 72 V CB 0.577 32.270 31.823 -0.215 0.000 1.025 72 V HN 0.924 nan 8.190 nan 0.000 0.475 73 T N -0.426 114.154 114.554 0.043 0.000 3.748 73 T HA 0.280 4.631 4.350 0.002 0.000 0.281 73 T C 0.212 175.021 174.700 0.181 0.000 0.977 73 T CA -0.041 62.139 62.100 0.134 0.000 1.056 73 T CB 0.183 69.141 68.868 0.151 0.000 1.138 73 T HN 0.614 nan 8.240 nan 0.000 0.498 74 S N -0.544 115.325 115.700 0.282 0.000 2.745 74 S HA 0.686 5.157 4.470 0.002 0.000 0.292 74 S C 0.052 174.797 174.600 0.241 0.000 1.127 74 S CA -1.218 57.103 58.200 0.202 0.000 1.007 74 S CB 0.298 63.615 63.200 0.194 0.000 1.165 74 S HN 0.580 nan 8.310 nan 0.000 0.544 75 W N 0.395 121.702 121.300 0.012 0.000 2.691 75 W HA 0.078 4.739 4.660 0.001 0.000 0.332 75 W C 1.756 178.069 176.519 -0.342 0.000 1.121 75 W CA 0.274 57.561 57.345 -0.096 0.000 1.369 75 W CB 0.299 29.718 29.460 -0.067 0.000 1.180 75 W HN 1.017 nan 8.180 nan 0.000 0.577 76 G N 1.878 110.800 108.800 0.203 0.000 2.433 76 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 76 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 76 G C -1.105 173.549 174.900 -0.410 0.000 1.186 76 G CA 1.010 45.897 45.100 -0.354 0.000 0.779 76 G HN 0.375 nan 8.290 nan 0.000 0.543 77 P HA 0.182 nan 4.420 nan 0.000 0.236 77 P C 1.239 178.494 177.300 -0.074 0.000 1.177 77 P CA 1.038 64.040 63.100 -0.164 0.000 0.773 77 P CB 0.246 31.828 31.700 -0.196 0.000 0.878 78 A N -1.849 120.947 122.820 -0.040 0.000 2.327 78 A HA 0.027 4.348 4.320 0.002 0.000 0.228 78 A C 1.417 179.101 177.584 0.167 0.000 1.275 78 A CA 0.272 52.350 52.037 0.069 0.000 0.875 78 A CB -1.301 17.778 19.000 0.131 0.000 0.925 78 A HN 0.251 nan 8.150 nan 0.000 0.493 79 H N -1.107 117.989 119.070 0.045 0.000 2.300 79 H HA -0.042 4.515 4.556 0.002 0.000 0.312 79 H C 2.098 177.436 175.328 0.016 0.000 1.057 79 H CA 0.876 56.941 56.048 0.027 0.000 1.380 79 H CB 0.113 29.881 29.762 0.010 0.000 1.424 79 H HN 0.656 nan 8.280 nan 0.000 0.534 80 E N 0.886 121.177 120.200 0.152 0.000 2.108 80 E HA -0.272 4.079 4.350 0.002 0.000 0.203 80 E C 2.373 179.013 176.600 0.066 0.000 1.022 80 E CA 1.575 58.025 56.400 0.084 0.000 0.823 80 E CB -0.109 29.625 29.700 0.058 0.000 0.744 80 E HN 0.195 nan 8.360 nan 0.000 0.456 81 S N -0.513 115.226 115.700 0.064 0.000 2.359 81 S HA -0.173 4.298 4.470 0.002 0.000 0.223 81 S C 2.094 176.725 174.600 0.051 0.000 1.039 81 S CA 1.893 60.123 58.200 0.051 0.000 1.042 81 S CB -0.320 62.909 63.200 0.048 0.000 0.915 81 S HN 0.375 nan 8.310 nan 0.000 0.439 82 S N 0.298 116.037 115.700 0.065 0.000 2.428 82 S HA 0.020 4.491 4.470 0.002 0.000 0.230 82 S C 1.815 176.436 174.600 0.034 0.000 1.014 82 S CA 0.930 59.161 58.200 0.051 0.000 0.957 82 S CB -0.190 63.049 63.200 0.065 0.000 0.784 82 S HN 0.395 nan 8.310 nan 0.000 0.499 83 V N 2.059 121.993 119.914 0.034 0.000 2.323 83 V HA -0.079 4.042 4.120 0.002 0.000 0.244 83 V C 2.154 178.270 176.094 0.036 0.000 1.041 83 V CA 1.298 63.613 62.300 0.025 0.000 1.025 83 V CB -0.659 31.174 31.823 0.016 0.000 0.656 83 V HN 0.406 nan 8.190 nan 0.000 0.451 84 L N -0.281 120.964 121.223 0.038 0.000 2.012 84 L HA -0.252 4.089 4.340 0.002 0.000 0.210 84 L C 2.614 179.499 176.870 0.024 0.000 1.073 84 L CA 1.910 56.771 54.840 0.035 0.000 0.748 84 L CB -0.714 41.364 42.059 0.033 0.000 0.891 84 L HN 0.296 nan 8.230 nan 0.000 0.431 85 K N 0.056 120.469 120.400 0.020 0.000 2.009 85 K HA -0.187 4.134 4.320 0.002 0.000 0.210 85 K C 2.221 178.824 176.600 0.005 0.000 1.049 85 K CA 1.569 57.861 56.287 0.010 0.000 0.929 85 K CB -0.404 32.100 32.500 0.008 0.000 0.714 85 K HN 0.308 nan 8.250 nan 0.000 0.440 86 A N 1.408 124.235 122.820 0.012 0.000 1.972 86 A HA -0.126 4.195 4.320 0.002 0.000 0.219 86 A C 2.106 179.696 177.584 0.010 0.000 1.169 86 A CA 1.210 53.254 52.037 0.012 0.000 0.635 86 A CB -0.591 18.427 19.000 0.030 0.000 0.810 86 A HN 0.194 nan 8.150 nan 0.000 0.446 87 I N -0.754 119.830 120.570 0.023 0.000 2.252 87 I HA -0.249 3.922 4.170 0.002 0.000 0.245 87 I C 2.420 178.538 176.117 0.003 0.000 1.102 87 I CA 1.550 62.865 61.300 0.026 0.000 1.385 87 I CB -0.316 37.713 38.000 0.048 0.000 1.064 87 I HN 0.282 nan 8.210 nan 0.000 0.414 88 K N 1.135 121.535 120.400 0.001 0.000 2.057 88 K HA -0.055 4.266 4.320 0.002 0.000 0.206 88 K C 2.069 178.656 176.600 -0.022 0.000 1.050 88 K CA 1.386 57.667 56.287 -0.010 0.000 0.935 88 K CB -0.254 32.242 32.500 -0.005 0.000 0.715 88 K HN 0.254 nan 8.250 nan 0.000 0.439 89 A N 0.994 123.799 122.820 -0.024 0.000 2.248 89 A HA -0.137 4.184 4.320 0.002 0.000 0.210 89 A C 0.241 177.792 177.584 -0.054 0.000 1.174 89 A CA 0.556 52.571 52.037 -0.037 0.000 0.750 89 A CB -0.400 18.577 19.000 -0.037 0.000 0.780 89 A HN 0.405 nan 8.150 nan 0.000 0.478 90 Q N -0.976 118.789 119.800 -0.058 0.000 2.453 90 Q HA -0.172 4.169 4.340 0.002 0.000 0.294 90 Q C -0.669 175.229 176.000 -0.170 0.000 1.295 90 Q CA 0.848 56.592 55.803 -0.098 0.000 0.853 90 Q CB -0.993 27.688 28.738 -0.094 0.000 1.193 90 Q HN 0.617 nan 8.270 nan 0.000 0.461 91 K N 0.198 120.520 120.400 -0.130 0.000 2.123 91 K HA 0.362 4.683 4.320 0.002 0.000 0.248 91 K C -0.333 176.194 176.600 -0.122 0.000 0.969 91 K CA -0.713 55.481 56.287 -0.156 0.000 0.882 91 K CB 0.551 33.032 32.500 -0.031 0.000 1.080 91 K HN 0.004 nan 8.250 nan 0.000 0.441 92 Y N 0.106 120.457 120.300 0.085 0.000 2.442 92 Y HA 0.135 4.686 4.550 0.002 0.000 0.330 92 Y C 0.569 176.653 175.900 0.307 0.000 1.129 92 Y CA -0.300 57.892 58.100 0.153 0.000 1.365 92 Y CB 0.685 39.154 38.460 0.015 0.000 1.233 92 Y HN 0.135 nan 8.280 nan 0.000 0.529 93 V N 6.640 126.837 119.914 0.472 0.000 2.444 93 V HA 0.422 4.543 4.120 0.002 0.000 0.294 93 V C -1.420 174.795 176.094 0.203 0.000 1.022 93 V CA -1.064 61.418 62.300 0.304 0.000 0.850 93 V CB 0.796 32.696 31.823 0.127 0.000 0.992 93 V HN 0.589 nan 8.190 nan 0.000 0.426 94 F N 8.045 127.817 119.950 -0.297 0.000 2.371 94 F HA 0.585 5.113 4.527 0.001 0.000 0.363 94 F C -0.041 175.533 175.800 -0.377 0.000 1.122 94 F CA -0.412 57.202 58.000 -0.645 0.000 1.129 94 F CB 0.681 38.849 39.000 -1.386 0.000 1.173 94 F HN 0.663 nan 8.300 nan 0.000 0.489 95 C N 8.072 126.874 119.300 -0.830 0.000 2.281 95 C HA 0.434 4.895 4.460 0.002 0.000 0.323 95 C C 0.061 174.544 174.990 -0.845 0.000 1.270 95 C CA -0.635 57.982 59.018 -0.668 0.000 1.559 95 C CB -0.282 27.202 27.740 -0.427 0.000 2.239 95 C HN 0.812 nan 8.230 nan 0.000 0.488 96 E N 3.185 123.018 120.200 -0.611 0.000 2.415 96 E HA 0.064 4.415 4.350 0.002 0.000 0.262 96 E C 0.137 176.576 176.600 -0.269 0.000 1.038 96 E CA 0.250 56.445 56.400 -0.341 0.000 0.921 96 E CB 1.040 30.738 29.700 -0.003 0.000 0.950 96 E HN 0.659 nan 8.360 nan 0.000 0.438 97 V N 5.791 125.562 119.914 -0.237 0.000 2.644 97 V HA -0.042 4.079 4.120 0.002 0.000 0.305 97 V C -1.637 174.524 176.094 0.111 0.000 1.053 97 V CA -0.454 61.750 62.300 -0.160 0.000 1.186 97 V CB 0.084 31.836 31.823 -0.118 0.000 0.895 97 V HN 0.592 nan 8.190 nan 0.000 0.490 98 P HA 0.257 nan 4.420 nan 0.000 0.281 98 P C 0.507 177.860 177.300 0.089 0.000 1.264 98 P CA -0.691 62.445 63.100 0.061 0.000 0.824 98 P CB 1.153 32.892 31.700 0.064 0.000 1.092 99 L N 0.500 121.716 121.223 -0.012 0.000 1.994 99 L HA 0.164 4.505 4.340 0.002 0.000 0.208 99 L C 0.697 177.608 176.870 0.069 0.000 1.071 99 L CA 2.038 56.869 54.840 -0.015 0.000 0.745 99 L CB -1.235 40.813 42.059 -0.018 0.000 0.892 99 L HN 0.622 nan 8.230 nan 0.000 0.431 100 A N -3.081 119.778 122.820 0.065 0.000 2.606 100 A HA 0.475 4.796 4.320 0.002 0.000 0.293 100 A C 0.669 178.269 177.584 0.026 0.000 1.082 100 A CA 0.184 52.257 52.037 0.059 0.000 0.685 100 A CB 0.326 19.358 19.000 0.053 0.000 1.284 100 A HN 0.225 nan 8.150 nan 0.000 0.408 101 T N -1.798 112.754 114.554 -0.004 0.000 3.088 101 T HA 0.202 4.553 4.350 0.002 0.000 0.259 101 T C 0.716 175.401 174.700 -0.026 0.000 1.122 101 T CA 1.495 63.577 62.100 -0.031 0.000 1.095 101 T CB -0.724 68.100 68.868 -0.072 0.000 0.930 101 T HN 1.282 nan 8.240 nan 0.000 0.508 102 T N -1.490 113.059 114.554 -0.007 0.000 2.912 102 T HA 0.811 5.162 4.350 0.002 0.000 0.288 102 T C 1.373 176.088 174.700 0.025 0.000 1.030 102 T CA -0.472 61.627 62.100 -0.001 0.000 1.020 102 T CB 1.781 70.649 68.868 0.001 0.000 1.056 102 T HN 0.037 nan 8.240 nan 0.000 0.480 103 A N 1.396 124.232 122.820 0.027 0.000 1.933 103 A HA -0.091 4.230 4.320 0.002 0.000 0.218 103 A C 2.250 179.932 177.584 0.163 0.000 1.175 103 A CA 1.330 53.413 52.037 0.076 0.000 0.628 103 A CB -0.687 18.333 19.000 0.034 0.000 0.814 103 A HN 0.948 nan 8.150 nan 0.000 0.444 104 E N 0.034 120.295 120.200 0.100 0.000 2.150 104 E HA -0.107 4.244 4.350 0.002 0.000 0.193 104 E C 1.981 178.618 176.600 0.062 0.000 0.985 104 E CA 1.270 57.716 56.400 0.078 0.000 0.814 104 E CB -1.182 28.547 29.700 0.049 0.000 0.752 104 E HN 0.427 nan 8.360 nan 0.000 0.466 105 G N 1.234 110.067 108.800 0.056 0.000 2.442 105 G HA2 -0.292 3.668 3.960 0.002 0.000 0.219 105 G HA3 -0.292 3.668 3.960 0.002 0.000 0.219 105 G C 1.732 176.671 174.900 0.064 0.000 1.141 105 G CA 1.166 46.295 45.100 0.049 0.000 0.763 105 G HN 0.406 nan 8.290 nan 0.000 0.554 106 C N -0.470 118.885 119.300 0.092 0.000 2.467 106 C HA 0.160 4.621 4.460 0.002 0.000 0.279 106 C C 2.694 177.731 174.990 0.077 0.000 1.347 106 C CA 0.946 60.030 59.018 0.111 0.000 1.748 106 C CB -0.450 27.394 27.740 0.172 0.000 1.977 106 C HN 0.468 nan 8.230 nan 0.000 0.501 107 M N 1.088 120.707 119.600 0.032 0.000 2.117 107 M HA -0.068 4.413 4.480 0.002 0.000 0.262 107 M C 2.265 178.572 176.300 0.012 0.000 1.065 107 M CA 1.555 56.811 55.300 -0.074 0.000 1.114 107 M CB -0.736 31.797 32.600 -0.112 0.000 1.361 107 M HN 0.246 nan 8.290 nan 0.000 0.408 108 R N -0.532 119.987 120.500 0.032 0.000 2.105 108 R HA -0.110 4.231 4.340 0.002 0.000 0.239 108 R C 2.120 178.455 176.300 0.059 0.000 1.135 108 R CA 1.721 57.844 56.100 0.039 0.000 0.967 108 R CB -0.638 29.683 30.300 0.035 0.000 0.861 108 R HN 0.434 nan 8.270 nan 0.000 0.442 109 I N 0.106 120.720 120.570 0.074 0.000 2.353 109 I HA -0.189 3.982 4.170 0.002 0.000 0.248 109 I C 2.183 178.389 176.117 0.149 0.000 1.119 109 I CA 0.780 62.138 61.300 0.097 0.000 1.417 109 I CB -0.194 37.860 38.000 0.091 0.000 1.078 109 I HN -0.047 nan 8.210 nan 0.000 0.421 110 V N 1.063 121.082 119.914 0.176 0.000 2.295 110 V HA -0.274 3.847 4.120 0.002 0.000 0.246 110 V C 2.341 178.584 176.094 0.248 0.000 1.049 110 V CA 1.935 64.413 62.300 0.297 0.000 1.024 110 V CB -0.755 31.266 31.823 0.329 0.000 0.648 110 V HN 0.417 nan 8.190 nan 0.000 0.447 111 E N -0.235 120.050 120.200 0.142 0.000 2.085 111 E HA -0.233 4.118 4.350 0.002 0.000 0.194 111 E C 2.340 178.970 176.600 0.050 0.000 0.994 111 E CA 1.394 57.840 56.400 0.077 0.000 0.801 111 E CB -0.141 29.585 29.700 0.043 0.000 0.743 111 E HN 0.574 nan 8.360 nan 0.000 0.453 112 E N 0.588 120.827 120.200 0.066 0.000 2.051 112 E HA -0.224 4.127 4.350 0.002 0.000 0.192 112 E C 2.013 178.647 176.600 0.056 0.000 0.991 112 E CA 1.051 57.479 56.400 0.047 0.000 0.799 112 E CB -0.225 29.506 29.700 0.051 0.000 0.748 112 E HN 0.392 nan 8.360 nan 0.000 0.449 113 E N 0.783 121.064 120.200 0.134 0.000 2.110 113 E HA -0.140 4.211 4.350 0.002 0.000 0.193 113 E C 2.249 178.910 176.600 0.103 0.000 0.988 113 E CA 0.650 57.169 56.400 0.198 0.000 0.804 113 E CB -0.172 29.740 29.700 0.355 0.000 0.745 113 E HN 0.170 nan 8.360 nan 0.000 0.458 114 I N 0.769 121.348 120.570 0.015 0.000 2.194 114 I HA -0.332 3.839 4.170 0.002 0.000 0.246 114 I C 2.354 178.169 176.117 -0.503 0.000 1.093 114 I CA 1.477 62.507 61.300 -0.450 0.000 1.355 114 I CB -0.117 37.769 38.000 -0.189 0.000 1.046 114 I HN 0.150 nan 8.210 nan 0.000 0.413 115 K N 0.116 120.381 120.400 -0.226 0.000 1.973 115 K HA -0.104 4.217 4.320 0.002 0.000 0.210 115 K C 1.469 177.969 176.600 -0.167 0.000 1.045 115 K CA 1.215 57.395 56.287 -0.177 0.000 0.937 115 K CB -0.352 32.093 32.500 -0.092 0.000 0.721 115 K HN 0.085 nan 8.250 nan 0.000 0.438 116 V N 1.351 121.205 119.914 -0.100 0.000 3.392 116 V HA -0.103 4.018 4.120 0.002 0.000 0.273 116 V C 1.445 177.508 176.094 -0.052 0.000 1.228 116 V CA 1.326 63.592 62.300 -0.057 0.000 1.224 116 V CB -1.716 30.099 31.823 -0.012 0.000 0.986 116 V HN 0.727 nan 8.190 nan 0.000 0.494 117 G N 1.099 109.813 108.800 -0.144 0.000 2.855 117 G HA2 -0.366 3.595 3.960 0.002 0.000 0.231 117 G HA3 -0.366 3.595 3.960 0.002 0.000 0.231 117 G C 0.466 175.400 174.900 0.056 0.000 1.242 117 G CA 0.869 45.908 45.100 -0.103 0.000 0.789 117 G HN 0.741 nan 8.290 nan 0.000 0.517 118 K N -0.255 120.247 120.400 0.171 0.000 2.261 118 K HA 0.775 5.096 4.320 0.002 0.000 0.242 118 K C -0.335 176.473 176.600 0.347 0.000 1.083 118 K CA -1.217 55.244 56.287 0.290 0.000 0.880 118 K CB 1.342 33.947 32.500 0.174 0.000 1.353 118 K HN 0.177 nan 8.250 nan 0.000 0.486 119 R N 1.067 121.702 120.500 0.225 0.000 2.248 119 R HA 0.217 4.557 4.340 0.002 0.000 0.328 119 R C 0.425 176.880 176.300 0.258 0.000 1.067 119 R CA -0.051 56.165 56.100 0.193 0.000 0.924 119 R CB 0.298 30.649 30.300 0.085 0.000 1.013 119 R HN 0.557 nan 8.270 nan 0.000 0.454 120 L N 2.403 123.792 121.223 0.276 0.000 2.537 120 L HA 0.189 4.530 4.340 0.002 0.000 0.224 120 L C 0.134 177.205 176.870 0.335 0.000 1.065 120 L CA 0.219 55.253 54.840 0.323 0.000 0.860 120 L CB 0.666 42.842 42.059 0.194 0.000 1.086 120 L HN 0.267 nan 8.230 nan 0.000 0.482 121 V N 1.342 121.415 119.914 0.265 0.000 2.333 121 V HA 0.220 4.340 4.120 0.002 0.000 0.274 121 V C -0.174 176.030 176.094 0.183 0.000 1.028 121 V CA -0.324 62.100 62.300 0.206 0.000 0.851 121 V CB 1.203 33.122 31.823 0.159 0.000 1.000 121 V HN 0.201 nan 8.190 nan 0.000 0.456 122 Q N 3.957 123.857 119.800 0.167 0.000 2.293 122 Q HA 0.584 4.925 4.340 0.002 0.000 0.261 122 Q C -1.228 174.648 176.000 -0.207 0.000 0.960 122 Q CA -0.508 55.350 55.803 0.092 0.000 0.882 122 Q CB 2.031 30.946 28.738 0.295 0.000 1.275 122 Q HN 0.588 nan 8.270 nan 0.000 0.445 123 V N 2.884 122.679 119.914 -0.199 0.000 2.509 123 V HA 0.318 4.439 4.120 0.002 0.000 0.284 123 V C 0.999 176.786 176.094 -0.511 0.000 1.047 123 V CA -0.252 61.792 62.300 -0.427 0.000 0.952 123 V CB 1.500 33.141 31.823 -0.303 0.000 0.988 123 V HN 0.988 nan 8.190 nan 0.000 0.469 124 G N 3.646 111.968 108.800 -0.797 0.000 3.392 124 G HA2 0.091 4.052 3.960 0.002 0.000 0.247 124 G HA3 0.091 4.052 3.960 0.002 0.000 0.247 124 G C -0.036 174.710 174.900 -0.257 0.000 1.161 124 G CA -0.139 44.703 45.100 -0.429 0.000 1.739 124 G HN 0.482 nan 8.290 nan 0.000 0.619 125 F N 2.054 121.915 119.950 -0.147 0.000 2.619 125 F HA 0.153 4.681 4.527 0.001 0.000 0.350 125 F C 1.970 177.591 175.800 -0.298 0.000 1.259 125 F CA -1.130 56.697 58.000 -0.287 0.000 1.204 125 F CB 0.731 39.562 39.000 -0.281 0.000 1.556 125 F HN 0.294 nan 8.300 nan 0.000 0.650 126 M N 0.847 120.369 119.600 -0.131 0.000 2.296 126 M HA -0.090 4.391 4.480 0.002 0.000 0.265 126 M C 1.684 177.831 176.300 -0.255 0.000 1.064 126 M CA 1.442 56.686 55.300 -0.094 0.000 1.109 126 M CB -0.866 31.594 32.600 -0.233 0.000 1.396 126 M HN 0.409 nan 8.290 nan 0.000 0.430 127 R N 1.098 121.299 120.500 -0.498 0.000 2.133 127 R HA -0.112 4.229 4.340 0.002 0.000 0.247 127 R C 2.286 178.377 176.300 -0.347 0.000 1.151 127 R CA 1.976 57.762 56.100 -0.523 0.000 0.971 127 R CB -0.568 29.287 30.300 -0.743 0.000 0.866 127 R HN 0.582 nan 8.270 nan 0.000 0.447 128 R N -0.553 119.609 120.500 -0.563 0.000 2.293 128 R HA -0.138 4.203 4.340 0.002 0.000 0.219 128 R C 0.903 176.832 176.300 -0.619 0.000 1.091 128 R CA 1.059 56.618 56.100 -0.901 0.000 1.004 128 R CB -0.036 29.323 30.300 -1.569 0.000 0.865 128 R HN 0.370 nan 8.270 nan 0.000 0.469 129 Y N 0.020 120.245 120.300 -0.125 0.000 2.444 129 Y HA 0.114 4.665 4.550 0.002 0.000 0.249 129 Y C 0.698 176.648 175.900 0.083 0.000 1.134 129 Y CA -0.880 57.212 58.100 -0.013 0.000 1.261 129 Y CB 0.218 38.660 38.460 -0.030 0.000 1.143 129 Y HN -0.025 nan 8.280 nan 0.000 0.523 130 D N 0.607 121.163 120.400 0.260 0.000 2.389 130 D HA -0.033 4.608 4.640 0.002 0.000 0.247 130 D C 1.229 177.700 176.300 0.284 0.000 1.128 130 D CA 0.669 54.869 54.000 0.335 0.000 0.884 130 D CB 1.625 42.769 40.800 0.573 0.000 1.194 130 D HN 0.284 nan 8.370 nan 0.000 0.441 131 S N 2.670 118.491 115.700 0.201 0.000 2.399 131 S HA -0.091 4.380 4.470 0.002 0.000 0.231 131 S C 2.001 176.673 174.600 0.120 0.000 1.022 131 S CA 0.932 59.219 58.200 0.146 0.000 0.983 131 S CB -0.534 62.725 63.200 0.099 0.000 0.803 131 S HN 0.631 nan 8.310 nan 0.000 0.480 132 G N 0.912 109.770 108.800 0.097 0.000 2.587 132 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 132 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 132 G C 1.199 176.117 174.900 0.030 0.000 1.240 132 G CA 1.144 46.246 45.100 0.005 0.000 0.794 132 G HN 0.568 nan 8.290 nan 0.000 0.580 133 Y N 0.481 120.875 120.300 0.158 0.000 2.274 133 Y HA -0.067 4.484 4.550 0.002 0.000 0.290 133 Y C 3.086 179.103 175.900 0.194 0.000 1.145 133 Y CA 0.812 59.022 58.100 0.183 0.000 1.203 133 Y CB -0.465 38.140 38.460 0.241 0.000 0.984 133 Y HN 0.043 nan 8.280 nan 0.000 0.533 134 V N -0.155 119.962 119.914 0.340 0.000 2.343 134 V HA -0.340 3.781 4.120 0.002 0.000 0.247 134 V C 2.074 178.248 176.094 0.133 0.000 1.051 134 V CA 2.043 64.501 62.300 0.264 0.000 1.036 134 V CB -0.614 31.339 31.823 0.217 0.000 0.654 134 V HN 0.442 nan 8.190 nan 0.000 0.451 135 Q N -0.602 119.253 119.800 0.093 0.000 2.119 135 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 135 Q C 2.315 178.316 176.000 0.002 0.000 0.972 135 Q CA 1.428 57.252 55.803 0.035 0.000 0.847 135 Q CB -0.225 28.525 28.738 0.020 0.000 0.903 135 Q HN 0.544 nan 8.270 nan 0.000 0.433 136 L N 0.612 121.839 121.223 0.007 0.000 2.012 136 L HA -0.247 4.094 4.340 0.002 0.000 0.210 136 L C 2.475 179.299 176.870 -0.077 0.000 1.073 136 L CA 1.193 56.018 54.840 -0.025 0.000 0.748 136 L CB -0.414 41.647 42.059 0.003 0.000 0.891 136 L HN 0.123 nan 8.230 nan 0.000 0.431 137 K N 0.713 121.050 120.400 -0.105 0.000 2.020 137 K HA -0.253 4.068 4.320 0.002 0.000 0.212 137 K C 1.929 178.414 176.600 -0.193 0.000 1.050 137 K CA 1.803 57.927 56.287 -0.273 0.000 0.929 137 K CB -0.258 31.999 32.500 -0.406 0.000 0.714 137 K HN 0.220 nan 8.250 nan 0.000 0.443 138 E N -0.894 119.247 120.200 -0.099 0.000 2.085 138 E HA -0.188 4.163 4.350 0.002 0.000 0.194 138 E C 1.806 178.349 176.600 -0.094 0.000 0.994 138 E CA 1.312 57.666 56.400 -0.077 0.000 0.801 138 E CB -0.222 29.462 29.700 -0.026 0.000 0.743 138 E HN 0.468 nan 8.360 nan 0.000 0.453 139 A N 0.414 123.186 122.820 -0.081 0.000 1.930 139 A HA -0.130 4.191 4.320 0.002 0.000 0.217 139 A C 2.110 179.624 177.584 -0.117 0.000 1.175 139 A CA 0.896 52.886 52.037 -0.078 0.000 0.627 139 A CB -0.480 18.489 19.000 -0.051 0.000 0.815 139 A HN 0.193 nan 8.150 nan 0.000 0.443 140 L N -0.540 120.597 121.223 -0.144 0.000 2.056 140 L HA -0.169 4.172 4.340 0.002 0.000 0.207 140 L C 1.953 178.649 176.870 -0.290 0.000 1.078 140 L CA 1.339 56.072 54.840 -0.179 0.000 0.749 140 L CB -0.603 41.347 42.059 -0.182 0.000 0.901 140 L HN 0.271 nan 8.230 nan 0.000 0.433 141 D N -0.049 120.176 120.400 -0.291 0.000 2.218 141 D HA -0.149 4.492 4.640 0.002 0.000 0.204 141 D C 1.600 177.604 176.300 -0.493 0.000 0.976 141 D CA 0.972 54.762 54.000 -0.350 0.000 0.853 141 D CB -0.211 40.457 40.800 -0.220 0.000 0.939 141 D HN 0.259 nan 8.370 nan 0.000 0.481 142 N N 0.168 118.665 118.700 -0.338 0.000 2.336 142 N HA -0.055 4.686 4.740 0.002 0.000 0.189 142 N C -0.220 175.204 175.510 -0.142 0.000 1.113 142 N CA 0.162 53.081 53.050 -0.217 0.000 0.858 142 N CB 0.022 38.461 38.487 -0.080 0.000 0.970 142 N HN 0.278 nan 8.380 nan 0.000 0.471 143 H N -1.875 117.175 119.070 -0.033 0.000 2.899 143 H HA -0.121 4.436 4.556 0.002 0.000 0.282 143 H C 1.311 176.625 175.328 -0.022 0.000 1.198 143 H CA 0.354 56.385 56.048 -0.028 0.000 1.140 143 H CB -1.836 27.912 29.762 -0.023 0.000 1.317 143 H HN 0.000 nan 8.280 nan 0.000 0.375 144 V N 1.107 121.038 119.914 0.028 0.000 2.392 144 V HA -0.218 3.903 4.120 0.002 0.000 0.249 144 V C 2.332 178.439 176.094 0.022 0.000 1.059 144 V CA 2.446 64.757 62.300 0.018 0.000 1.051 144 V CB -0.243 31.574 31.823 -0.009 0.000 0.658 144 V HN 0.651 nan 8.190 nan 0.000 0.455 145 I N -2.864 117.717 120.570 0.018 0.000 3.856 145 I HA 0.617 4.788 4.170 0.002 0.000 0.330 145 I C 0.898 177.029 176.117 0.025 0.000 1.546 145 I CA 0.305 61.615 61.300 0.015 0.000 1.132 145 I CB -0.222 37.779 38.000 0.002 0.000 1.157 145 I HN 0.277 nan 8.210 nan 0.000 0.440 146 G N 2.289 111.119 108.800 0.050 0.000 2.564 146 G HA2 -0.259 3.702 3.960 0.002 0.000 0.273 146 G HA3 -0.259 3.702 3.960 0.002 0.000 0.273 146 G C -0.283 174.647 174.900 0.050 0.000 1.242 146 G CA -0.015 45.117 45.100 0.053 0.000 0.951 146 G HN 0.529 nan 8.290 nan 0.000 0.564 147 E N 2.353 122.571 120.200 0.030 0.000 2.217 147 E HA 0.326 4.677 4.350 0.002 0.000 0.279 147 E C -2.048 174.556 176.600 0.006 0.000 1.068 147 E CA -1.387 55.026 56.400 0.022 0.000 0.882 147 E CB 0.905 30.613 29.700 0.013 0.000 1.039 147 E HN 0.137 nan 8.360 nan 0.000 0.418 148 P HA -0.067 nan 4.420 nan 0.000 0.263 148 P C 0.276 177.568 177.300 -0.013 0.000 1.175 148 P CA 0.617 63.708 63.100 -0.015 0.000 0.761 148 P CB 0.543 32.229 31.700 -0.023 0.000 0.794 149 L N 1.516 122.726 121.223 -0.021 0.000 2.694 149 L HA 0.334 4.675 4.340 0.002 0.000 0.228 149 L C 0.813 177.660 176.870 -0.038 0.000 1.048 149 L CA 0.455 55.284 54.840 -0.019 0.000 0.887 149 L CB -0.014 42.039 42.059 -0.010 0.000 1.265 149 L HN 0.333 nan 8.230 nan 0.000 0.492 150 M N -0.057 119.497 119.600 -0.077 0.000 2.575 150 M HA 0.519 5.000 4.480 0.002 0.000 0.284 150 M C -1.485 174.674 176.300 -0.236 0.000 1.253 150 M CA -0.257 54.950 55.300 -0.155 0.000 0.861 150 M CB 3.590 36.071 32.600 -0.198 0.000 1.733 150 M HN -0.157 nan 8.290 nan 0.000 0.462 151 I N 1.309 121.704 120.570 -0.291 0.000 2.533 151 I HA 0.423 4.594 4.170 0.002 0.000 0.290 151 I C -1.119 174.788 176.117 -0.349 0.000 1.056 151 I CA -0.828 60.320 61.300 -0.253 0.000 1.057 151 I CB 1.872 39.833 38.000 -0.065 0.000 1.240 151 I HN 0.610 nan 8.210 nan 0.000 0.423 152 H N 4.716 123.806 119.070 0.032 0.000 2.495 152 H HA 0.658 5.215 4.556 0.002 0.000 0.348 152 H C -0.633 174.720 175.328 0.041 0.000 1.113 152 H CA -0.662 55.404 56.048 0.029 0.000 1.195 152 H CB 2.152 31.926 29.762 0.020 0.000 1.521 152 H HN 0.821 nan 8.280 nan 0.000 0.509 153 C N 0.769 120.163 119.300 0.157 0.000 3.321 153 C HA 0.962 5.423 4.460 0.002 0.000 0.329 153 C C -0.866 174.193 174.990 0.115 0.000 1.394 153 C CA -0.798 58.296 59.018 0.127 0.000 1.291 153 C CB 1.020 28.838 27.740 0.129 0.000 1.606 153 C HN 1.053 nan 8.230 nan 0.000 0.463 154 A N 0.231 123.118 122.820 0.111 0.000 2.547 154 A HA 0.832 5.153 4.320 0.002 0.000 0.297 154 A C -1.495 176.160 177.584 0.117 0.000 1.056 154 A CA -0.206 51.898 52.037 0.113 0.000 0.688 154 A CB 1.091 20.150 19.000 0.098 0.000 1.282 154 A HN 1.428 nan 8.150 nan 0.000 0.400 155 H N 1.463 120.544 119.070 0.018 0.000 2.970 155 H HA 0.588 5.145 4.556 0.001 0.000 0.315 155 H C -0.413 174.865 175.328 -0.083 0.000 0.992 155 H CA -0.508 55.517 56.048 -0.038 0.000 1.363 155 H CB 0.527 30.297 29.762 0.014 0.000 1.532 155 H HN 0.696 nan 8.280 nan 0.000 0.514 156 R N 3.407 123.895 120.500 -0.019 0.000 2.803 156 R HA 0.381 4.721 4.340 0.002 0.000 0.276 156 R C -1.109 175.061 176.300 -0.217 0.000 0.978 156 R CA -1.189 54.842 56.100 -0.114 0.000 0.939 156 R CB 2.108 32.300 30.300 -0.181 0.000 1.179 156 R HN 0.565 nan 8.270 nan 0.000 0.472 157 N N 0.791 119.379 118.700 -0.187 0.000 2.308 157 N HA 0.292 5.033 4.740 0.002 0.000 0.283 157 N C -2.474 172.927 175.510 -0.182 0.000 1.105 157 N CA -1.528 51.508 53.050 -0.023 0.000 0.840 157 N CB 2.451 41.002 38.487 0.108 0.000 1.633 157 N HN 0.077 nan 8.380 nan 0.000 0.476 158 P HA -0.036 nan 4.420 nan 0.000 0.213 158 P C -0.228 176.983 177.300 -0.148 0.000 1.170 158 P CA 1.287 64.287 63.100 -0.166 0.000 0.898 158 P CB 0.170 31.829 31.700 -0.070 0.000 0.787 159 T N -2.386 112.116 114.554 -0.086 0.000 2.821 159 T HA 0.508 4.859 4.350 0.002 0.000 0.306 159 T C -1.512 173.143 174.700 -0.075 0.000 1.313 159 T CA -0.719 61.335 62.100 -0.077 0.000 1.012 159 T CB 1.014 69.861 68.868 -0.036 0.000 1.298 159 T HN -0.188 nan 8.240 nan 0.000 0.502 160 V N 0.052 119.919 119.914 -0.080 0.000 3.126 160 V HA 1.058 5.179 4.120 0.002 0.000 0.314 160 V C 0.749 176.860 176.094 0.030 0.000 1.138 160 V CA -0.498 61.754 62.300 -0.080 0.000 1.034 160 V CB 1.224 32.898 31.823 -0.250 0.000 1.075 160 V HN 1.038 nan 8.190 nan 0.000 0.442 161 G N -0.268 108.586 108.800 0.090 0.000 2.535 161 G HA2 0.362 4.323 3.960 0.002 0.000 0.282 161 G HA3 0.362 4.323 3.960 0.002 0.000 0.282 161 G C -0.024 174.978 174.900 0.171 0.000 1.350 161 G CA 0.080 45.252 45.100 0.119 0.000 1.039 161 G HN 0.794 nan 8.290 nan 0.000 0.509 162 D N -0.724 119.772 120.400 0.160 0.000 2.348 162 D HA -0.087 4.553 4.640 0.002 0.000 0.216 162 D C 1.916 178.334 176.300 0.195 0.000 0.970 162 D CA 0.919 55.044 54.000 0.208 0.000 0.889 162 D CB -0.080 40.800 40.800 0.133 0.000 0.912 162 D HN 0.571 nan 8.370 nan 0.000 0.524 163 N N -0.995 117.806 118.700 0.169 0.000 2.412 163 N HA -0.105 4.636 4.740 0.002 0.000 0.184 163 N C -0.005 175.596 175.510 0.152 0.000 1.101 163 N CA -0.148 52.973 53.050 0.119 0.000 0.881 163 N CB -0.247 38.312 38.487 0.120 0.000 0.969 163 N HN 0.087 nan 8.380 nan 0.000 0.459 164 Y N 2.340 122.720 120.300 0.134 0.000 2.383 164 Y HA 0.254 4.805 4.550 0.002 0.000 0.344 164 Y C 0.130 176.138 175.900 0.179 0.000 0.986 164 Y CA -0.769 57.399 58.100 0.114 0.000 1.175 164 Y CB 0.478 38.984 38.460 0.078 0.000 1.152 164 Y HN 0.111 nan 8.280 nan 0.000 0.511 165 T N 0.433 114.833 114.554 -0.258 0.000 2.940 165 T HA 0.197 4.548 4.350 0.002 0.000 0.288 165 T C 1.069 175.674 174.700 -0.158 0.000 1.033 165 T CA -0.513 61.540 62.100 -0.077 0.000 1.033 165 T CB 1.621 70.427 68.868 -0.104 0.000 1.079 165 T HN 0.583 nan 8.240 nan 0.000 0.496 166 T N 1.466 116.023 114.554 0.006 0.000 2.760 166 T HA -0.173 4.178 4.350 0.002 0.000 0.269 166 T C 1.660 176.348 174.700 -0.020 0.000 1.047 166 T CA 2.120 64.244 62.100 0.041 0.000 1.139 166 T CB -0.515 68.404 68.868 0.086 0.000 0.855 166 T HN 0.907 nan 8.240 nan 0.000 0.471 167 D N 0.447 120.797 120.400 -0.082 0.000 2.249 167 D HA -0.038 4.603 4.640 0.002 0.000 0.205 167 D C 2.008 178.213 176.300 -0.159 0.000 0.962 167 D CA 0.550 54.495 54.000 -0.092 0.000 0.860 167 D CB -0.432 40.315 40.800 -0.088 0.000 0.955 167 D HN 0.379 nan 8.370 nan 0.000 0.505 168 M N 0.925 120.346 119.600 -0.298 0.000 2.267 168 M HA -0.083 4.398 4.480 0.002 0.000 0.263 168 M C 2.487 178.633 176.300 -0.255 0.000 1.063 168 M CA 1.476 56.532 55.300 -0.407 0.000 1.090 168 M CB -0.252 31.842 32.600 -0.843 0.000 1.392 168 M HN 0.116 nan 8.290 nan 0.000 0.422 169 A N 0.111 122.847 122.820 -0.140 0.000 1.978 169 A HA -0.110 4.211 4.320 0.002 0.000 0.220 169 A C 1.937 179.501 177.584 -0.033 0.000 1.170 169 A CA 2.004 54.082 52.037 0.069 0.000 0.636 169 A CB -0.792 18.280 19.000 0.121 0.000 0.810 169 A HN 0.478 nan 8.150 nan 0.000 0.448 170 V N -4.732 115.142 119.914 -0.066 0.000 3.528 170 V HA 0.247 4.368 4.120 0.002 0.000 0.294 170 V C 1.489 177.537 176.094 -0.078 0.000 1.404 170 V CA 0.626 62.880 62.300 -0.077 0.000 1.065 170 V CB 0.136 31.913 31.823 -0.077 0.000 0.904 170 V HN 0.098 nan 8.190 nan 0.000 0.435 171 V N 0.021 119.884 119.914 -0.085 0.000 3.013 171 V HA 0.175 4.296 4.120 0.002 0.000 0.238 171 V C 1.884 177.941 176.094 -0.063 0.000 1.161 171 V CA 1.537 63.793 62.300 -0.073 0.000 1.170 171 V CB 0.434 32.203 31.823 -0.090 0.000 0.917 171 V HN 0.422 nan 8.190 nan 0.000 0.478 172 D N -0.791 119.557 120.400 -0.087 0.000 2.380 172 D HA 0.055 4.696 4.640 0.002 0.000 0.212 172 D C 1.894 178.094 176.300 -0.167 0.000 1.021 172 D CA 1.002 54.950 54.000 -0.087 0.000 0.884 172 D CB 0.842 41.607 40.800 -0.058 0.000 1.001 172 D HN 0.328 nan 8.370 nan 0.000 0.506 173 T N 0.630 115.084 114.554 -0.166 0.000 3.234 173 T HA 0.042 4.393 4.350 0.002 0.000 0.235 173 T C 1.570 176.087 174.700 -0.304 0.000 0.971 173 T CA -0.155 61.760 62.100 -0.309 0.000 1.292 173 T CB -0.053 68.639 68.868 -0.293 0.000 0.994 173 T HN -0.056 nan 8.240 nan 0.000 0.412 174 L N 2.409 123.522 121.223 -0.183 0.000 2.633 174 L HA 0.160 4.501 4.340 0.002 0.000 0.235 174 L C 2.057 178.908 176.870 -0.033 0.000 1.163 174 L CA 0.702 55.496 54.840 -0.075 0.000 0.859 174 L CB -0.540 41.477 42.059 -0.070 0.000 0.973 174 L HN 0.087 nan 8.230 nan 0.000 0.451 175 V N -0.641 119.240 119.914 -0.055 0.000 2.358 175 V HA -0.280 3.841 4.120 0.002 0.000 0.246 175 V C 2.440 178.637 176.094 0.173 0.000 1.047 175 V CA 1.911 64.242 62.300 0.052 0.000 1.035 175 V CB -0.539 31.353 31.823 0.114 0.000 0.658 175 V HN 0.651 nan 8.190 nan 0.000 0.452 176 H N 0.157 119.295 119.070 0.113 0.000 2.357 176 H HA -0.063 4.494 4.556 0.002 0.000 0.301 176 H C 2.284 177.562 175.328 -0.082 0.000 1.082 176 H CA 1.807 57.870 56.048 0.026 0.000 1.342 176 H CB -0.469 29.342 29.762 0.083 0.000 1.389 176 H HN 0.493 nan 8.280 nan 0.000 0.511 177 E N 0.548 120.833 120.200 0.142 0.000 2.058 177 E HA -0.114 4.237 4.350 0.002 0.000 0.194 177 E C 2.398 179.022 176.600 0.040 0.000 0.997 177 E CA 0.929 57.383 56.400 0.090 0.000 0.801 177 E CB -0.315 29.458 29.700 0.123 0.000 0.746 177 E HN 0.388 nan 8.360 nan 0.000 0.450 178 I N 0.585 121.160 120.570 0.009 0.000 2.208 178 I HA -0.297 3.874 4.170 0.002 0.000 0.245 178 I C 2.143 178.329 176.117 0.116 0.000 1.097 178 I CA 1.644 62.959 61.300 0.026 0.000 1.363 178 I CB -0.268 37.699 38.000 -0.056 0.000 1.051 178 I HN 0.181 nan 8.210 nan 0.000 0.413 179 D N 0.383 120.675 120.400 -0.181 0.000 2.077 179 D HA -0.182 4.459 4.640 0.002 0.000 0.196 179 D C 2.215 178.356 176.300 -0.265 0.000 0.986 179 D CA 1.205 54.953 54.000 -0.421 0.000 0.829 179 D CB -0.007 39.921 40.800 -1.454 0.000 0.983 179 D HN 0.033 nan 8.370 nan 0.000 0.453 180 V N 0.268 120.027 119.914 -0.258 0.000 2.407 180 V HA -0.179 3.942 4.120 0.002 0.000 0.248 180 V C 2.365 178.468 176.094 0.016 0.000 1.055 180 V CA 1.409 63.612 62.300 -0.162 0.000 1.049 180 V CB -0.402 31.180 31.823 -0.401 0.000 0.662 180 V HN 0.335 nan 8.190 nan 0.000 0.455 181 L N 0.127 121.388 121.223 0.064 0.000 2.017 181 L HA -0.197 4.144 4.340 0.002 0.000 0.208 181 L C 2.538 179.466 176.870 0.096 0.000 1.073 181 L CA 2.315 57.235 54.840 0.133 0.000 0.745 181 L CB -0.933 41.250 42.059 0.208 0.000 0.894 181 L HN 0.706 nan 8.230 nan 0.000 0.432 182 H N -2.563 116.540 119.070 0.055 0.000 2.470 182 H HA -0.214 4.343 4.556 0.002 0.000 0.289 182 H C 1.978 177.283 175.328 -0.038 0.000 1.033 182 H CA 0.797 56.766 56.048 -0.133 0.000 1.331 182 H CB -0.598 28.860 29.762 -0.507 0.000 1.414 182 H HN 0.394 nan 8.280 nan 0.000 0.545 183 W N 1.600 122.406 121.300 -0.824 0.000 2.338 183 W HA -0.129 4.532 4.660 0.001 0.000 0.304 183 W C 1.465 177.833 176.519 -0.251 0.000 1.212 183 W CA 1.767 58.787 57.345 -0.541 0.000 1.264 183 W CB -0.463 28.714 29.460 -0.472 0.000 1.142 183 W HN 0.277 nan 8.180 nan 0.000 0.512 184 L N 0.274 121.257 121.223 -0.400 0.000 2.005 184 L HA -0.184 4.157 4.340 0.002 0.000 0.207 184 L C 2.454 179.111 176.870 -0.355 0.000 1.072 184 L CA 1.758 56.281 54.840 -0.528 0.000 0.744 184 L CB -1.177 40.749 42.059 -0.222 0.000 0.895 184 L HN 0.032 nan 8.230 nan 0.000 0.433 185 V N -3.925 115.874 119.914 -0.191 0.000 3.541 185 V HA 0.110 4.231 4.120 0.002 0.000 0.267 185 V C 0.788 176.821 176.094 -0.103 0.000 1.213 185 V CA 0.396 62.625 62.300 -0.119 0.000 1.149 185 V CB -0.956 30.838 31.823 -0.049 0.000 0.822 185 V HN 0.714 nan 8.190 nan 0.000 0.462 186 N N 1.195 119.822 118.700 -0.121 0.000 2.696 186 N HA -0.193 4.548 4.740 0.002 0.000 0.256 186 N C -0.749 174.754 175.510 -0.013 0.000 1.031 186 N CA 1.244 54.259 53.050 -0.058 0.000 0.730 186 N CB -1.438 37.004 38.487 -0.075 0.000 0.894 186 N HN 0.908 nan 8.380 nan 0.000 0.544 187 D N -0.570 119.827 120.400 -0.005 0.000 2.615 187 D HA 0.419 5.060 4.640 0.002 0.000 0.267 187 D C -1.436 174.782 176.300 -0.136 0.000 1.236 187 D CA -0.387 53.590 54.000 -0.039 0.000 0.839 187 D CB 1.086 41.864 40.800 -0.038 0.000 1.380 187 D HN 0.133 nan 8.370 nan 0.000 0.433 188 D N 0.589 120.890 120.400 -0.165 0.000 2.248 188 D HA 0.228 4.869 4.640 0.002 0.000 0.246 188 D C -0.292 175.871 176.300 -0.229 0.000 1.027 188 D CA -0.272 53.548 54.000 -0.300 0.000 0.853 188 D CB 0.960 41.675 40.800 -0.142 0.000 1.243 188 D HN 0.249 nan 8.370 nan 0.000 0.462 189 Y N 0.853 121.102 120.300 -0.085 0.000 2.480 189 Y HA 0.060 4.611 4.550 0.002 0.000 0.338 189 Y C 1.674 177.543 175.900 -0.053 0.000 1.220 189 Y CA 0.114 58.173 58.100 -0.067 0.000 1.430 189 Y CB 0.789 39.192 38.460 -0.095 0.000 1.311 189 Y HN 0.525 nan 8.280 nan 0.000 0.575 190 E N 0.545 120.826 120.200 0.136 0.000 2.476 190 E HA 0.136 4.487 4.350 0.002 0.000 0.193 190 E C -0.297 176.326 176.600 0.039 0.000 0.966 190 E CA 0.450 56.888 56.400 0.063 0.000 1.114 190 E CB 0.414 30.143 29.700 0.048 0.000 1.151 190 E HN 0.591 nan 8.360 nan 0.000 0.487 191 S N 0.519 116.237 115.700 0.029 0.000 2.568 191 S HA 0.659 5.130 4.470 0.002 0.000 0.302 191 S C -0.410 174.173 174.600 -0.028 0.000 1.082 191 S CA -0.508 57.693 58.200 0.001 0.000 1.009 191 S CB 1.930 65.130 63.200 0.001 0.000 1.069 191 S HN 0.327 nan 8.310 nan 0.000 0.500 192 V N -0.677 119.209 119.914 -0.046 0.000 2.823 192 V HA 0.800 4.921 4.120 0.002 0.000 0.312 192 V C -0.981 175.081 176.094 -0.055 0.000 1.072 192 V CA -0.649 61.606 62.300 -0.074 0.000 0.937 192 V CB 1.341 33.097 31.823 -0.111 0.000 1.013 192 V HN 1.143 nan 8.190 nan 0.000 0.430 193 Q N 1.915 121.679 119.800 -0.060 0.000 2.359 193 Q HA 0.785 5.126 4.340 0.002 0.000 0.274 193 Q C -2.192 173.767 176.000 -0.069 0.000 1.074 193 Q CA -0.691 55.084 55.803 -0.047 0.000 0.810 193 Q CB 2.858 31.577 28.738 -0.032 0.000 1.342 193 Q HN 0.840 nan 8.270 nan 0.000 0.427 194 V N 4.659 124.533 119.914 -0.067 0.000 2.540 194 V HA 0.562 4.683 4.120 0.002 0.000 0.302 194 V C -0.576 175.442 176.094 -0.127 0.000 1.035 194 V CA -0.546 61.672 62.300 -0.136 0.000 0.873 194 V CB 1.754 33.481 31.823 -0.160 0.000 0.992 194 V HN 0.685 nan 8.190 nan 0.000 0.428 195 I N 4.546 124.996 120.570 -0.199 0.000 2.466 195 I HA 0.440 4.611 4.170 0.002 0.000 0.289 195 I C -1.328 174.670 176.117 -0.199 0.000 1.026 195 I CA -0.639 60.596 61.300 -0.108 0.000 1.078 195 I CB 1.937 39.903 38.000 -0.056 0.000 1.249 195 I HN 0.507 nan 8.210 nan 0.000 0.429 196 Y N 6.272 126.557 120.300 -0.026 0.000 2.367 196 Y HA 0.401 4.951 4.550 0.001 0.000 0.342 196 Y C -1.965 173.910 175.900 -0.041 0.000 0.979 196 Y CA -1.907 56.173 58.100 -0.034 0.000 1.161 196 Y CB 0.584 39.027 38.460 -0.028 0.000 1.155 196 Y HN 0.380 nan 8.280 nan 0.000 0.503 197 P HA 0.138 nan 4.420 nan 0.000 0.276 197 P C -0.843 176.465 177.300 0.014 0.000 1.261 197 P CA -1.094 62.010 63.100 0.006 0.000 0.800 197 P CB 0.657 32.323 31.700 -0.057 0.000 1.066 198 K N 1.218 121.613 120.400 -0.007 0.000 2.502 198 K HA -0.170 4.151 4.320 0.002 0.000 0.268 198 K C 0.208 176.791 176.600 -0.028 0.000 1.025 198 K CA 0.559 56.838 56.287 -0.014 0.000 1.139 198 K CB 0.078 32.565 32.500 -0.022 0.000 0.810 198 K HN 0.315 nan 8.250 nan 0.000 0.483 199 K N 3.163 123.555 120.400 -0.013 0.000 2.270 199 K HA 0.027 4.348 4.320 0.002 0.000 0.276 199 K C -0.374 176.216 176.600 -0.016 0.000 1.023 199 K CA -0.390 55.890 56.287 -0.012 0.000 0.955 199 K CB 1.068 33.568 32.500 0.000 0.000 0.975 199 K HN 0.588 nan 8.250 nan 0.000 0.471 200 S N 2.199 117.891 115.700 -0.013 0.000 2.585 200 S HA 0.055 4.526 4.470 0.002 0.000 0.273 200 S C 0.898 175.531 174.600 0.055 0.000 1.339 200 S CA -0.358 57.861 58.200 0.033 0.000 1.028 200 S CB 0.704 63.976 63.200 0.120 0.000 0.906 200 S HN 0.767 nan 8.310 nan 0.000 0.528 201 K N 2.745 123.183 120.400 0.063 0.000 2.432 201 K HA 0.061 4.382 4.320 0.002 0.000 0.196 201 K C 0.553 177.185 176.600 0.054 0.000 1.038 201 K CA 0.768 57.083 56.287 0.048 0.000 0.986 201 K CB -0.187 32.339 32.500 0.044 0.000 0.782 201 K HN 0.423 nan 8.250 nan 0.000 0.485 202 N N 1.131 119.882 118.700 0.085 0.000 2.373 202 N HA 0.064 4.805 4.740 0.002 0.000 0.181 202 N C 0.047 175.590 175.510 0.055 0.000 1.082 202 N CA 0.427 53.519 53.050 0.070 0.000 0.885 202 N CB 0.492 39.027 38.487 0.080 0.000 0.977 202 N HN 0.297 nan 8.380 nan 0.000 0.462 203 A N 1.052 123.910 122.820 0.063 0.000 2.363 203 A HA 0.444 4.765 4.320 0.002 0.000 0.270 203 A C 0.529 178.094 177.584 -0.031 0.000 1.121 203 A CA -0.477 51.575 52.037 0.026 0.000 0.800 203 A CB 0.322 19.349 19.000 0.046 0.000 1.052 203 A HN 0.162 nan 8.150 nan 0.000 0.493 204 L N 2.596 123.761 121.223 -0.097 0.000 2.473 204 L HA 0.098 4.439 4.340 0.002 0.000 0.265 204 L C -1.196 175.551 176.870 -0.206 0.000 1.243 204 L CA -1.191 53.551 54.840 -0.165 0.000 0.822 204 L CB 0.304 42.197 42.059 -0.278 0.000 1.101 204 L HN 0.537 nan 8.230 nan 0.000 0.507 205 P HA -0.139 nan 4.420 nan 0.000 0.217 205 P C 0.988 178.255 177.300 -0.054 0.000 1.151 205 P CA 1.373 64.436 63.100 -0.060 0.000 0.828 205 P CB -0.033 31.672 31.700 0.009 0.000 0.788 206 H N -2.448 116.635 119.070 0.021 0.000 2.529 206 H HA 0.172 4.729 4.556 0.002 0.000 0.277 206 H C 0.622 175.963 175.328 0.022 0.000 0.999 206 H CA -0.170 55.886 56.048 0.012 0.000 1.256 206 H CB -0.852 28.916 29.762 0.011 0.000 1.402 206 H HN 0.050 nan 8.280 nan 0.000 0.566 207 L N 1.522 122.602 121.223 -0.240 0.000 2.307 207 L HA 0.339 4.680 4.340 0.002 0.000 0.282 207 L C -0.754 176.124 176.870 0.014 0.000 1.051 207 L CA -0.803 54.010 54.840 -0.045 0.000 0.804 207 L CB 1.468 43.486 42.059 -0.069 0.000 1.197 207 L HN 0.119 nan 8.230 nan 0.000 0.431 208 K N 3.816 124.272 120.400 0.093 0.000 2.292 208 K HA 0.424 4.745 4.320 0.002 0.000 0.270 208 K C -1.369 175.353 176.600 0.203 0.000 1.062 208 K CA -0.445 55.927 56.287 0.143 0.000 0.916 208 K CB 0.828 33.434 32.500 0.177 0.000 1.166 208 K HN 0.464 nan 8.250 nan 0.000 0.458 209 D N 3.692 124.173 120.400 0.136 0.000 2.890 209 D HA 0.306 4.947 4.640 0.002 0.000 0.233 209 D C -2.693 173.589 176.300 -0.029 0.000 1.306 209 D CA -1.808 52.257 54.000 0.107 0.000 0.929 209 D CB 2.049 42.947 40.800 0.163 0.000 1.512 209 D HN 0.118 nan 8.370 nan 0.000 0.568 210 P HA 0.422 nan 4.420 nan 0.000 0.306 210 P C -1.113 176.142 177.300 -0.075 0.000 1.309 210 P CA -0.526 62.494 63.100 -0.133 0.000 0.759 210 P CB 0.845 32.347 31.700 -0.331 0.000 1.314 211 Q N -0.858 118.874 119.800 -0.113 0.000 2.379 211 Q HA 0.612 4.953 4.340 0.002 0.000 0.278 211 Q C -0.973 174.922 176.000 -0.175 0.000 1.068 211 Q CA -0.654 54.998 55.803 -0.251 0.000 0.816 211 Q CB 2.275 30.803 28.738 -0.350 0.000 1.387 211 Q HN 0.292 nan 8.270 nan 0.000 0.413 212 I N 1.510 121.962 120.570 -0.197 0.000 2.493 212 I HA 0.502 4.673 4.170 0.002 0.000 0.298 212 I C -0.742 175.292 176.117 -0.140 0.000 0.998 212 I CA -1.165 60.063 61.300 -0.120 0.000 1.137 212 I CB 2.000 39.951 38.000 -0.082 0.000 1.310 212 I HN 0.299 nan 8.210 nan 0.000 0.445 213 V N 6.685 126.540 119.914 -0.097 0.000 2.380 213 V HA 0.274 4.395 4.120 0.002 0.000 0.286 213 V C -0.005 176.044 176.094 -0.076 0.000 1.015 213 V CA -0.627 61.610 62.300 -0.104 0.000 0.834 213 V CB 1.800 33.554 31.823 -0.114 0.000 1.009 213 V HN 0.389 nan 8.190 nan 0.000 0.428 214 V N 6.361 126.235 119.914 -0.066 0.000 2.686 214 V HA 0.540 4.661 4.120 0.002 0.000 0.295 214 V C -0.030 176.023 176.094 -0.067 0.000 1.057 214 V CA -0.273 61.999 62.300 -0.047 0.000 1.012 214 V CB 1.672 33.479 31.823 -0.027 0.000 1.006 214 V HN 0.681 nan 8.190 nan 0.000 0.477 215 I N 3.056 123.589 120.570 -0.061 0.000 2.610 215 I HA 0.396 4.567 4.170 0.002 0.000 0.289 215 I C -0.658 175.453 176.117 -0.009 0.000 1.163 215 I CA -0.461 60.791 61.300 -0.080 0.000 1.044 215 I CB 2.372 40.253 38.000 -0.199 0.000 1.251 215 I HN 0.638 nan 8.210 nan 0.000 0.424 216 E N 4.016 124.229 120.200 0.022 0.000 2.183 216 E HA 0.461 4.812 4.350 0.002 0.000 0.271 216 E C -0.380 176.286 176.600 0.110 0.000 0.919 216 E CA -0.747 55.686 56.400 0.054 0.000 0.781 216 E CB 2.318 32.037 29.700 0.032 0.000 1.140 216 E HN 0.638 nan 8.360 nan 0.000 0.402 217 T N -0.661 113.961 114.554 0.114 0.000 2.810 217 T HA 0.216 4.567 4.350 0.002 0.000 0.277 217 T C 0.983 175.712 174.700 0.050 0.000 0.973 217 T CA -0.602 61.558 62.100 0.101 0.000 0.949 217 T CB 1.084 69.991 68.868 0.065 0.000 1.075 217 T HN 0.336 nan 8.240 nan 0.000 0.537 218 K N 0.073 120.489 120.400 0.025 0.000 2.062 218 K HA 0.060 4.381 4.320 0.002 0.000 0.205 218 K C 2.476 179.086 176.600 0.016 0.000 1.051 218 K CA 1.125 57.423 56.287 0.019 0.000 0.941 218 K CB -0.700 31.807 32.500 0.012 0.000 0.719 218 K HN 0.771 nan 8.250 nan 0.000 0.440 219 G N -0.109 108.698 108.800 0.013 0.000 2.471 219 G HA2 -0.040 3.921 3.960 0.002 0.000 0.219 219 G HA3 -0.040 3.921 3.960 0.002 0.000 0.219 219 G C 0.889 175.797 174.900 0.012 0.000 1.125 219 G CA 0.805 45.912 45.100 0.011 0.000 0.775 219 G HN 0.456 nan 8.290 nan 0.000 0.548 220 G N -0.678 108.133 108.800 0.018 0.000 2.154 220 G HA2 -0.211 3.750 3.960 0.002 0.000 0.186 220 G HA3 -0.211 3.750 3.960 0.002 0.000 0.186 220 G C 0.289 175.198 174.900 0.015 0.000 1.000 220 G CA -0.182 44.929 45.100 0.017 0.000 0.664 220 G HN 0.414 nan 8.290 nan 0.000 0.513 221 I N 1.299 121.880 120.570 0.019 0.000 2.683 221 I HA 0.236 4.407 4.170 0.002 0.000 0.286 221 I C 0.636 176.764 176.117 0.018 0.000 1.175 221 I CA 0.101 61.409 61.300 0.013 0.000 1.429 221 I CB 1.095 39.106 38.000 0.019 0.000 1.371 221 I HN -0.081 nan 8.210 nan 0.000 0.569 222 V N 8.280 128.191 119.914 -0.004 0.000 2.357 222 V HA 0.407 4.528 4.120 0.002 0.000 0.284 222 V C 0.074 176.149 176.094 -0.031 0.000 1.018 222 V CA -0.458 61.839 62.300 -0.005 0.000 0.841 222 V CB 1.342 33.165 31.823 -0.001 0.000 0.991 222 V HN 0.432 nan 8.190 nan 0.000 0.437 223 I N 6.260 126.822 120.570 -0.014 0.000 2.354 223 I HA 0.457 4.628 4.170 0.002 0.000 0.292 223 I C -0.160 175.952 176.117 -0.009 0.000 0.989 223 I CA -0.370 60.916 61.300 -0.022 0.000 1.188 223 I CB 1.492 39.492 38.000 -0.001 0.000 1.342 223 I HN 0.728 nan 8.210 nan 0.000 0.457 224 N N 6.033 124.747 118.700 0.022 0.000 2.354 224 N HA 0.689 5.430 4.740 0.002 0.000 0.287 224 N C -1.335 174.209 175.510 0.057 0.000 1.016 224 N CA -0.637 52.440 53.050 0.044 0.000 0.871 224 N CB 2.681 41.213 38.487 0.074 0.000 1.299 224 N HN 0.535 nan 8.380 nan 0.000 0.482 225 A N 1.448 124.280 122.820 0.021 0.000 2.331 225 A HA 0.370 4.691 4.320 0.002 0.000 0.320 225 A C -0.346 177.252 177.584 0.022 0.000 1.138 225 A CA -0.758 51.299 52.037 0.033 0.000 0.790 225 A CB 1.210 20.217 19.000 0.012 0.000 1.206 225 A HN 0.804 nan 8.150 nan 0.000 0.470 226 E N 2.577 122.808 120.200 0.052 0.000 2.175 226 E HA 0.582 4.933 4.350 0.002 0.000 0.278 226 E C -1.534 175.111 176.600 0.075 0.000 0.969 226 E CA -0.451 55.977 56.400 0.045 0.000 0.796 226 E CB 0.883 30.621 29.700 0.063 0.000 1.104 226 E HN 0.559 nan 8.360 nan 0.000 0.395 227 I N 5.158 125.760 120.570 0.053 0.000 2.420 227 I HA 0.174 4.345 4.170 0.002 0.000 0.282 227 I C -1.314 174.891 176.117 0.146 0.000 1.019 227 I CA -0.788 60.557 61.300 0.074 0.000 1.130 227 I CB 1.074 39.078 38.000 0.007 0.000 1.262 227 I HN 0.468 nan 8.210 nan 0.000 0.454 228 Y N 7.636 127.934 120.300 -0.003 0.000 2.646 228 Y HA 0.357 4.908 4.550 0.001 0.000 0.334 228 Y C 0.451 176.327 175.900 -0.041 0.000 1.004 228 Y CA -1.517 56.577 58.100 -0.009 0.000 1.301 228 Y CB 1.478 39.945 38.460 0.013 0.000 1.093 228 Y HN 0.397 nan 8.280 nan 0.000 0.530 229 V N 1.564 121.536 119.914 0.097 0.000 3.623 229 V HA 0.271 4.392 4.120 0.002 0.000 0.271 229 V C 0.090 176.062 176.094 -0.204 0.000 1.248 229 V CA 0.795 63.012 62.300 -0.138 0.000 1.156 229 V CB -0.190 31.455 31.823 -0.296 0.000 0.870 229 V HN 0.712 nan 8.190 nan 0.000 0.453 230 N N 0.451 119.018 118.700 -0.220 0.000 2.541 230 N HA 0.175 4.916 4.740 0.002 0.000 0.297 230 N C 1.161 176.309 175.510 -0.604 0.000 1.503 230 N CA 0.670 53.578 53.050 -0.238 0.000 0.919 230 N CB 0.982 39.486 38.487 0.029 0.000 1.305 230 N HN 0.791 nan 8.380 nan 0.000 0.501 231 C N -0.168 118.495 119.300 -1.061 0.000 2.500 231 C HA 0.202 4.663 4.460 0.002 0.000 0.273 231 C C 1.775 176.527 174.990 -0.397 0.000 1.428 231 C CA 0.157 58.495 59.018 -1.133 0.000 1.766 231 C CB -0.797 26.344 27.740 -0.999 0.000 1.817 231 C HN 0.671 nan 8.230 nan 0.000 0.543 232 K N -0.616 119.596 120.400 -0.312 0.000 3.443 232 K HA -0.393 3.928 4.320 0.002 0.000 0.323 232 K C 1.126 177.684 176.600 -0.070 0.000 0.757 232 K CA 2.205 58.417 56.287 -0.125 0.000 1.417 232 K CB -2.064 30.421 32.500 -0.025 0.000 1.338 232 K HN 0.790 nan 8.250 nan 0.000 0.459 233 Y N -1.112 119.145 120.300 -0.071 0.000 2.337 233 Y HA 0.385 4.936 4.550 0.001 0.000 0.293 233 Y C 0.935 176.822 175.900 -0.022 0.000 1.123 233 Y CA 1.072 59.149 58.100 -0.038 0.000 1.201 233 Y CB 0.097 38.537 38.460 -0.033 0.000 1.011 233 Y HN 0.270 nan 8.280 nan 0.000 0.545 234 G N -1.153 107.326 108.800 -0.535 0.000 2.340 234 G HA2 0.226 4.187 3.960 0.002 0.000 0.299 234 G HA3 0.226 4.187 3.960 0.002 0.000 0.299 234 G C -2.413 172.316 174.900 -0.286 0.000 1.291 234 G CA -0.904 44.051 45.100 -0.242 0.000 0.841 234 G HN 0.206 nan 8.290 nan 0.000 0.500 235 Y N 1.319 121.527 120.300 -0.154 0.000 2.328 235 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 235 Y C -1.033 174.835 175.900 -0.052 0.000 1.008 235 Y CA -0.492 57.559 58.100 -0.080 0.000 1.129 235 Y CB 1.902 40.383 38.460 0.035 0.000 1.185 235 Y HN 0.509 nan 8.280 nan 0.000 0.476 236 D N 6.036 126.088 120.400 -0.580 0.000 2.966 236 D HA 0.358 4.999 4.640 0.002 0.000 0.222 236 D C -1.742 174.352 176.300 -0.343 0.000 1.292 236 D CA -0.312 53.516 54.000 -0.286 0.000 0.907 236 D CB 1.286 42.070 40.800 -0.027 0.000 1.621 236 D HN 0.373 nan 8.370 nan 0.000 0.557 237 I N 3.242 123.677 120.570 -0.226 0.000 2.389 237 I HA 0.379 4.550 4.170 0.002 0.000 0.288 237 I C -0.386 175.709 176.117 -0.037 0.000 0.999 237 I CA -0.657 60.557 61.300 -0.142 0.000 1.129 237 I CB 1.499 39.485 38.000 -0.024 0.000 1.288 237 I HN 0.318 nan 8.210 nan 0.000 0.444 238 Q N 4.430 124.235 119.800 0.008 0.000 2.347 238 Q HA 0.481 4.822 4.340 0.002 0.000 0.271 238 Q C -1.188 174.845 176.000 0.055 0.000 1.064 238 Q CA -0.344 55.471 55.803 0.019 0.000 0.800 238 Q CB 3.313 32.070 28.738 0.031 0.000 1.304 238 Q HN 0.750 nan 8.270 nan 0.000 0.438 239 C N 2.196 121.515 119.300 0.031 0.000 2.705 239 C HA 0.510 4.971 4.460 0.002 0.000 0.369 239 C C -1.065 173.946 174.990 0.035 0.000 1.069 239 C CA -0.256 58.800 59.018 0.062 0.000 1.260 239 C CB 1.042 28.841 27.740 0.099 0.000 1.764 239 C HN 0.998 nan 8.230 nan 0.000 0.469 240 E N 5.204 125.444 120.200 0.066 0.000 2.210 240 E HA 0.699 5.050 4.350 0.002 0.000 0.266 240 E C -1.276 175.340 176.600 0.027 0.000 0.883 240 E CA -0.571 55.865 56.400 0.060 0.000 0.761 240 E CB 1.258 31.031 29.700 0.122 0.000 1.156 240 E HN 0.759 nan 8.360 nan 0.000 0.412 241 I N 4.794 125.367 120.570 0.006 0.000 2.382 241 I HA 0.247 4.418 4.170 0.002 0.000 0.285 241 I C -0.714 175.391 176.117 -0.020 0.000 1.007 241 I CA -1.085 60.201 61.300 -0.024 0.000 1.142 241 I CB 1.735 39.724 38.000 -0.019 0.000 1.289 241 I HN 0.316 nan 8.210 nan 0.000 0.453 242 V N 5.848 125.736 119.914 -0.044 0.000 2.406 242 V HA 0.553 4.674 4.120 0.002 0.000 0.272 242 V C 0.809 176.892 176.094 -0.017 0.000 1.043 242 V CA -0.282 62.011 62.300 -0.013 0.000 0.915 242 V CB 0.887 32.713 31.823 0.004 0.000 0.988 242 V HN 0.891 nan 8.190 nan 0.000 0.466 243 G N 2.753 111.551 108.800 -0.004 0.000 2.820 243 G HA2 0.465 4.426 3.960 0.002 0.000 0.291 243 G HA3 0.465 4.426 3.960 0.002 0.000 0.291 243 G C 0.341 175.244 174.900 0.005 0.000 1.323 243 G CA -0.368 44.730 45.100 -0.002 0.000 1.055 243 G HN 0.646 nan 8.290 nan 0.000 0.520 244 E N -0.712 119.492 120.200 0.007 0.000 2.110 244 E HA -0.092 4.259 4.350 0.002 0.000 0.193 244 E C 0.578 177.183 176.600 0.008 0.000 0.988 244 E CA 1.312 57.716 56.400 0.007 0.000 0.804 244 E CB 0.219 29.923 29.700 0.007 0.000 0.745 244 E HN 0.348 nan 8.360 nan 0.000 0.458 245 D N -1.331 119.074 120.400 0.010 0.000 2.503 245 D HA 0.242 4.883 4.640 0.002 0.000 0.218 245 D C 0.099 176.405 176.300 0.010 0.000 1.183 245 D CA 0.271 54.277 54.000 0.009 0.000 0.827 245 D CB 1.516 42.322 40.800 0.010 0.000 1.034 245 D HN 0.163 nan 8.370 nan 0.000 0.510 246 G N -0.168 108.637 108.800 0.010 0.000 2.349 246 G HA2 0.452 4.413 3.960 0.002 0.000 0.294 246 G HA3 0.452 4.413 3.960 0.002 0.000 0.294 246 G C -1.810 173.096 174.900 0.009 0.000 1.380 246 G CA -0.797 44.309 45.100 0.009 0.000 0.811 246 G HN -0.015 nan 8.290 nan 0.000 0.519 247 I N 0.909 121.485 120.570 0.009 0.000 2.545 247 I HA 0.550 4.721 4.170 0.002 0.000 0.292 247 I C -0.151 175.969 176.117 0.004 0.000 1.040 247 I CA -0.986 60.321 61.300 0.011 0.000 1.068 247 I CB 2.064 40.078 38.000 0.023 0.000 1.251 247 I HN 0.673 nan 8.210 nan 0.000 0.424 248 I N 2.393 122.962 120.570 -0.002 0.000 2.646 248 I HA 0.701 4.872 4.170 0.002 0.000 0.299 248 I C -1.068 175.042 176.117 -0.011 0.000 1.036 248 I CA -0.719 60.575 61.300 -0.010 0.000 1.074 248 I CB 2.280 40.268 38.000 -0.020 0.000 1.258 248 I HN 0.576 nan 8.210 nan 0.000 0.430 249 K N 4.256 124.643 120.400 -0.021 0.000 2.498 249 K HA 0.485 4.806 4.320 0.002 0.000 0.254 249 K C -1.630 174.934 176.600 -0.060 0.000 0.933 249 K CA -0.806 55.464 56.287 -0.028 0.000 0.806 249 K CB 2.639 35.131 32.500 -0.012 0.000 1.301 249 K HN 0.722 nan 8.250 nan 0.000 0.432 250 L N 4.478 125.645 121.223 -0.094 0.000 2.456 250 L HA 0.283 4.624 4.340 0.002 0.000 0.272 250 L C -2.259 174.548 176.870 -0.104 0.000 1.189 250 L CA -0.707 54.040 54.840 -0.154 0.000 0.846 250 L CB 0.236 42.144 42.059 -0.252 0.000 1.111 250 L HN 0.580 nan 8.230 nan 0.000 0.475 251 P HA 0.189 nan 4.420 nan 0.000 0.274 251 P C -1.116 176.140 177.300 -0.073 0.000 1.246 251 P CA -0.508 62.550 63.100 -0.071 0.000 0.795 251 P CB 0.455 32.120 31.700 -0.058 0.000 1.006 252 E N 1.303 121.467 120.200 -0.060 0.000 2.374 252 E HA 0.224 4.574 4.350 0.002 0.000 0.260 252 E C -1.982 174.583 176.600 -0.058 0.000 1.101 252 E CA -1.474 54.892 56.400 -0.057 0.000 0.907 252 E CB -0.762 28.908 29.700 -0.051 0.000 1.014 252 E HN 0.340 nan 8.360 nan 0.000 0.427 253 P HA 0.012 nan 4.420 nan 0.000 0.266 253 P C -0.445 176.831 177.300 -0.041 0.000 1.195 253 P CA 0.175 63.241 63.100 -0.057 0.000 0.768 253 P CB 0.450 32.115 31.700 -0.059 0.000 0.838 254 S N 1.254 116.935 115.700 -0.032 0.000 2.552 254 S HA 0.272 4.743 4.470 0.002 0.000 0.289 254 S C 0.300 174.886 174.600 -0.022 0.000 1.304 254 S CA 0.315 58.501 58.200 -0.024 0.000 1.063 254 S CB -0.248 62.944 63.200 -0.015 0.000 0.848 254 S HN 0.543 nan 8.310 nan 0.000 0.499 255 S N 2.085 117.772 115.700 -0.023 0.000 2.533 255 S HA 0.454 4.925 4.470 0.002 0.000 0.271 255 S C -0.432 174.159 174.600 -0.014 0.000 1.143 255 S CA -1.063 57.125 58.200 -0.020 0.000 0.891 255 S CB 0.487 63.669 63.200 -0.030 0.000 1.105 255 S HN 0.671 nan 8.310 nan 0.000 0.468 256 I N 3.064 123.633 120.570 -0.003 0.000 2.710 256 I HA 0.431 4.602 4.170 0.002 0.000 0.286 256 I C 0.537 176.662 176.117 0.012 0.000 1.181 256 I CA -0.285 61.023 61.300 0.013 0.000 1.430 256 I CB 0.582 38.593 38.000 0.019 0.000 1.367 256 I HN 0.584 nan 8.210 nan 0.000 0.577 257 S N 6.796 122.522 115.700 0.043 0.000 2.617 257 S HA 0.693 5.164 4.470 0.002 0.000 0.269 257 S C -0.568 174.116 174.600 0.139 0.000 1.292 257 S CA -0.856 57.386 58.200 0.071 0.000 1.010 257 S CB 1.812 65.121 63.200 0.182 0.000 0.944 257 S HN 0.769 nan 8.310 nan 0.000 0.536 258 L N 1.074 122.401 121.223 0.172 0.000 2.431 258 L HA 0.634 4.975 4.340 0.002 0.000 0.266 258 L C -0.997 176.015 176.870 0.238 0.000 0.978 258 L CA -0.556 54.378 54.840 0.157 0.000 0.822 258 L CB 2.037 44.146 42.059 0.083 0.000 1.310 258 L HN 0.836 nan 8.230 nan 0.000 0.409 259 R N 4.382 124.971 120.500 0.148 0.000 2.288 259 R HA 0.675 5.016 4.340 0.002 0.000 0.326 259 R C -1.096 175.237 176.300 0.054 0.000 0.959 259 R CA -0.664 55.495 56.100 0.099 0.000 0.834 259 R CB 1.464 31.756 30.300 -0.013 0.000 1.157 259 R HN 0.587 nan 8.270 nan 0.000 0.470 260 K N 1.502 121.936 120.400 0.057 0.000 2.568 260 K HA 0.087 4.408 4.320 0.002 0.000 0.273 260 K C -1.034 175.585 176.600 0.032 0.000 0.951 260 K CA -0.687 55.621 56.287 0.035 0.000 0.854 260 K CB 1.514 34.035 32.500 0.035 0.000 1.424 260 K HN 0.599 nan 8.250 nan 0.000 0.427 261 E N 1.344 121.556 120.200 0.021 0.000 2.024 261 E HA -0.298 4.053 4.350 0.002 0.000 0.171 261 E C 0.482 177.095 176.600 0.022 0.000 1.417 261 E CA 0.876 57.287 56.400 0.018 0.000 0.650 261 E CB -1.586 28.124 29.700 0.016 0.000 1.044 261 E HN 1.008 nan 8.360 nan 0.000 0.308 262 G N 0.638 109.450 108.800 0.021 0.000 2.189 262 G HA2 -0.381 3.580 3.960 0.002 0.000 0.267 262 G HA3 -0.381 3.580 3.960 0.002 0.000 0.267 262 G C 0.177 175.101 174.900 0.040 0.000 0.975 262 G CA 0.708 45.822 45.100 0.023 0.000 0.644 262 G HN 0.399 nan 8.290 nan 0.000 0.537 263 R N -0.907 119.627 120.500 0.058 0.000 2.686 263 R HA 0.580 4.921 4.340 0.002 0.000 0.286 263 R C -1.423 174.979 176.300 0.170 0.000 0.969 263 R CA -0.965 55.190 56.100 0.091 0.000 0.898 263 R CB 1.654 31.989 30.300 0.059 0.000 1.183 263 R HN 0.112 nan 8.270 nan 0.000 0.456 264 F N 2.794 122.739 119.950 -0.009 0.000 2.361 264 F HA 0.376 4.903 4.527 0.001 0.000 0.364 264 F C -0.407 175.388 175.800 -0.010 0.000 1.120 264 F CA -0.992 57.004 58.000 -0.008 0.000 1.102 264 F CB 0.833 39.827 39.000 -0.009 0.000 1.183 264 F HN 0.544 nan 8.300 nan 0.000 0.476 265 S N 3.174 118.876 115.700 0.004 0.000 2.599 265 S HA 0.896 5.367 4.470 0.002 0.000 0.287 265 S C -0.408 174.082 174.600 -0.185 0.000 1.105 265 S CA -0.510 57.607 58.200 -0.138 0.000 0.899 265 S CB 1.904 65.083 63.200 -0.035 0.000 1.100 265 S HN 0.737 nan 8.310 nan 0.000 0.482 266 T N -1.482 112.969 114.554 -0.173 0.000 2.926 266 T HA 0.571 4.922 4.350 0.002 0.000 0.289 266 T C -1.161 173.503 174.700 -0.059 0.000 1.054 266 T CA -0.826 61.206 62.100 -0.113 0.000 1.015 266 T CB 1.284 70.073 68.868 -0.133 0.000 1.167 266 T HN 0.574 nan 8.240 nan 0.000 0.526 267 D N 0.871 121.250 120.400 -0.034 0.000 2.255 267 D HA 0.392 5.033 4.640 0.002 0.000 0.249 267 D C -0.139 176.161 176.300 0.001 0.000 1.078 267 D CA -0.115 53.878 54.000 -0.010 0.000 0.896 267 D CB 1.135 41.932 40.800 -0.004 0.000 1.194 267 D HN 0.472 nan 8.370 nan 0.000 0.429 268 I N 2.513 123.100 120.570 0.029 0.000 2.441 268 I HA 0.248 4.419 4.170 0.002 0.000 0.295 268 I C 0.430 176.581 176.117 0.058 0.000 0.994 268 I CA -0.899 60.437 61.300 0.059 0.000 1.144 268 I CB 1.522 39.600 38.000 0.130 0.000 1.314 268 I HN 0.096 nan 8.210 nan 0.000 0.445 269 L N 5.597 126.855 121.223 0.060 0.000 2.483 269 L HA 0.090 4.431 4.340 0.002 0.000 0.276 269 L C 1.157 178.073 176.870 0.076 0.000 1.213 269 L CA 0.070 54.944 54.840 0.057 0.000 0.843 269 L CB 0.360 42.458 42.059 0.065 0.000 1.107 269 L HN 0.631 nan 8.230 nan 0.000 0.487 270 M N 0.285 119.909 119.600 0.040 0.000 2.382 270 M HA 0.190 4.671 4.480 0.002 0.000 0.247 270 M C -0.482 175.836 176.300 0.029 0.000 1.104 270 M CA 0.488 55.812 55.300 0.039 0.000 1.030 270 M CB -0.168 32.440 32.600 0.013 0.000 1.424 270 M HN 0.459 nan 8.290 nan 0.000 0.486 271 D N 1.000 121.380 120.400 -0.034 0.000 2.440 271 D HA 0.114 4.755 4.640 0.002 0.000 0.252 271 D C 1.067 177.144 176.300 -0.371 0.000 1.180 271 D CA -0.299 53.596 54.000 -0.176 0.000 0.894 271 D CB 0.777 41.445 40.800 -0.219 0.000 1.111 271 D HN 0.320 nan 8.370 nan 0.000 0.544 272 W N 2.813 123.780 121.300 -0.554 0.000 2.296 272 W HA -0.302 4.359 4.660 0.001 0.000 0.296 272 W C 0.689 176.987 176.519 -0.368 0.000 1.220 272 W CA 0.804 57.510 57.345 -1.066 0.000 1.223 272 W CB -0.641 28.298 29.460 -0.868 0.000 1.139 272 W HN 0.289 nan 8.180 nan 0.000 0.534 273 Q N 0.826 119.963 119.800 -1.105 0.000 2.050 273 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 273 Q C 2.456 178.293 176.000 -0.271 0.000 0.980 273 Q CA 2.274 57.536 55.803 -0.903 0.000 0.840 273 Q CB -0.610 27.529 28.738 -0.999 0.000 0.898 273 Q HN 0.285 nan 8.270 nan 0.000 0.424 274 R N 0.047 120.396 120.500 -0.253 0.000 2.152 274 R HA -0.096 4.245 4.340 0.002 0.000 0.232 274 R C 2.176 178.440 176.300 -0.059 0.000 1.117 274 R CA 1.094 57.124 56.100 -0.116 0.000 0.981 274 R CB -0.087 30.145 30.300 -0.115 0.000 0.870 274 R HN 0.047 nan 8.270 nan 0.000 0.451 275 R N 0.053 120.509 120.500 -0.073 0.000 2.092 275 R HA -0.094 4.247 4.340 0.002 0.000 0.231 275 R C 0.740 176.839 176.300 -0.335 0.000 1.119 275 R CA 1.603 57.598 56.100 -0.175 0.000 0.970 275 R CB -0.066 30.171 30.300 -0.105 0.000 0.864 275 R HN 0.108 nan 8.270 nan 0.000 0.440 276 F N -1.119 118.885 119.950 0.090 0.000 2.729 276 F HA 0.240 4.768 4.527 0.002 0.000 0.315 276 F C 1.456 177.214 175.800 -0.070 0.000 1.102 276 F CA -0.251 57.723 58.000 -0.043 0.000 1.204 276 F CB 0.234 39.115 39.000 -0.197 0.000 1.052 276 F HN -0.162 nan 8.300 nan 0.000 0.551 277 V N 1.220 121.291 119.914 0.261 0.000 2.280 277 V HA -0.436 3.685 4.120 0.002 0.000 0.258 277 V C 2.330 178.548 176.094 0.207 0.000 1.081 277 V CA 2.711 65.183 62.300 0.288 0.000 1.070 277 V CB -0.541 31.361 31.823 0.133 0.000 0.666 277 V HN 0.332 nan 8.190 nan 0.000 0.450 278 A N -0.836 122.062 122.820 0.130 0.000 1.969 278 A HA 0.112 4.433 4.320 0.002 0.000 0.218 278 A C 2.348 179.998 177.584 0.110 0.000 1.169 278 A CA 2.078 54.178 52.037 0.105 0.000 0.635 278 A CB -0.823 18.227 19.000 0.084 0.000 0.810 278 A HN 1.028 nan 8.150 nan 0.000 0.445 279 A N -1.639 121.249 122.820 0.114 0.000 2.021 279 A HA 0.162 4.483 4.320 0.002 0.000 0.216 279 A C 1.948 179.550 177.584 0.029 0.000 1.163 279 A CA 0.945 53.038 52.037 0.095 0.000 0.676 279 A CB -0.607 18.470 19.000 0.128 0.000 0.818 279 A HN 0.497 nan 8.150 nan 0.000 0.453 280 Y N 1.033 121.422 120.300 0.149 0.000 2.070 280 Y HA -0.223 4.328 4.550 0.001 0.000 0.280 280 Y C 2.202 178.099 175.900 -0.004 0.000 1.148 280 Y CA 1.583 59.747 58.100 0.106 0.000 1.125 280 Y CB -0.814 37.734 38.460 0.146 0.000 0.975 280 Y HN 0.291 nan 8.280 nan 0.000 0.492 281 D N -0.542 119.953 120.400 0.158 0.000 2.133 281 D HA -0.163 4.478 4.640 0.002 0.000 0.195 281 D C 2.277 178.543 176.300 -0.057 0.000 0.997 281 D CA 1.500 55.523 54.000 0.037 0.000 0.840 281 D CB -0.485 40.339 40.800 0.041 0.000 0.947 281 D HN 0.174 nan 8.370 nan 0.000 0.452 282 V N 0.419 120.290 119.914 -0.073 0.000 2.591 282 V HA -0.117 4.004 4.120 0.002 0.000 0.249 282 V C 2.313 178.146 176.094 -0.436 0.000 1.053 282 V CA 1.183 63.389 62.300 -0.157 0.000 1.068 282 V CB -0.201 31.593 31.823 -0.048 0.000 0.689 282 V HN 0.212 nan 8.190 nan 0.000 0.462 283 E N 0.370 120.241 120.200 -0.548 0.000 2.028 283 E HA -0.210 4.140 4.350 0.002 0.000 0.191 283 E C 2.258 178.560 176.600 -0.496 0.000 0.988 283 E CA 1.530 57.417 56.400 -0.854 0.000 0.799 283 E CB 0.011 29.537 29.700 -0.290 0.000 0.755 283 E HN 0.379 nan 8.360 nan 0.000 0.447 284 I N 1.381 121.712 120.570 -0.399 0.000 2.113 284 I HA -0.256 3.915 4.170 0.002 0.000 0.238 284 I C 2.642 178.637 176.117 -0.205 0.000 1.070 284 I CA 1.321 62.370 61.300 -0.417 0.000 1.332 284 I CB -1.633 36.120 38.000 -0.411 0.000 1.044 284 I HN 0.246 nan 8.210 nan 0.000 0.402 285 Q N 0.830 120.524 119.800 -0.176 0.000 2.268 285 Q HA -0.274 4.067 4.340 0.002 0.000 0.210 285 Q C 1.679 177.610 176.000 -0.114 0.000 0.988 285 Q CA 2.131 57.862 55.803 -0.120 0.000 0.883 285 Q CB -0.346 28.331 28.738 -0.102 0.000 0.911 285 Q HN 0.534 nan 8.270 nan 0.000 0.430 286 D N -1.727 118.576 120.400 -0.161 0.000 2.271 286 D HA -0.077 4.564 4.640 0.002 0.000 0.206 286 D C 1.258 177.544 176.300 -0.024 0.000 0.967 286 D CA 0.377 54.308 54.000 -0.115 0.000 0.867 286 D CB -0.153 40.522 40.800 -0.208 0.000 0.960 286 D HN 0.314 nan 8.370 nan 0.000 0.509 287 F N 1.105 120.947 119.950 -0.181 0.000 2.051 287 F HA -0.071 4.457 4.527 0.002 0.000 0.296 287 F C 1.883 177.587 175.800 -0.159 0.000 1.122 287 F CA 1.431 59.350 58.000 -0.135 0.000 1.201 287 F CB -0.489 38.410 39.000 -0.170 0.000 0.978 287 F HN -0.060 nan 8.300 nan 0.000 0.472 288 I N 0.454 120.959 120.570 -0.107 0.000 2.053 288 I HA -0.389 3.782 4.170 0.002 0.000 0.236 288 I C 2.211 178.206 176.117 -0.203 0.000 1.038 288 I CA 1.966 63.152 61.300 -0.191 0.000 1.304 288 I CB -0.787 37.159 38.000 -0.090 0.000 1.023 288 I HN 0.111 nan 8.210 nan 0.000 0.395 289 D N 0.199 120.520 120.400 -0.132 0.000 2.149 289 D HA -0.189 4.452 4.640 0.002 0.000 0.198 289 D C 2.293 178.516 176.300 -0.128 0.000 0.990 289 D CA 1.622 55.557 54.000 -0.109 0.000 0.839 289 D CB -0.285 40.473 40.800 -0.070 0.000 0.948 289 D HN 0.199 nan 8.370 nan 0.000 0.460 290 S N -0.750 114.864 115.700 -0.143 0.000 2.428 290 S HA -0.018 4.453 4.470 0.002 0.000 0.230 290 S C 1.987 176.449 174.600 -0.230 0.000 1.014 290 S CA 0.281 58.399 58.200 -0.137 0.000 0.957 290 S CB -0.079 63.069 63.200 -0.087 0.000 0.784 290 S HN 0.166 nan 8.310 nan 0.000 0.499 291 I N 0.964 121.309 120.570 -0.375 0.000 2.235 291 I HA -0.125 4.046 4.170 0.002 0.000 0.241 291 I C 2.461 178.395 176.117 -0.306 0.000 1.085 291 I CA 1.081 62.061 61.300 -0.533 0.000 1.378 291 I CB -0.266 37.200 38.000 -0.889 0.000 1.076 291 I HN 0.319 nan 8.210 nan 0.000 0.415 292 Q N 0.675 120.341 119.800 -0.223 0.000 2.437 292 Q HA -0.128 4.213 4.340 0.002 0.000 0.210 292 Q C 0.645 176.594 176.000 -0.085 0.000 0.972 292 Q CA 0.919 56.647 55.803 -0.125 0.000 0.903 292 Q CB 0.065 28.742 28.738 -0.101 0.000 0.967 292 Q HN 0.419 nan 8.270 nan 0.000 0.486 293 K N -0.801 119.544 120.400 -0.091 0.000 2.826 293 K HA 0.254 4.575 4.320 0.002 0.000 0.206 293 K C 0.021 176.593 176.600 -0.048 0.000 1.116 293 K CA 0.027 56.280 56.287 -0.057 0.000 1.045 293 K CB 0.883 33.354 32.500 -0.048 0.000 0.758 293 K HN -0.095 nan 8.250 nan 0.000 0.465 294 K N -1.662 118.706 120.400 -0.054 0.000 2.026 294 K HA 0.018 4.339 4.320 0.002 0.000 0.125 294 K C 0.541 177.126 176.600 -0.024 0.000 2.119 294 K CA 0.508 56.773 56.287 -0.037 0.000 1.133 294 K CB 1.162 33.636 32.500 -0.043 0.000 2.262 294 K HN 0.224 nan 8.250 nan 0.000 0.449 295 G N 2.792 111.563 108.800 -0.048 0.000 2.153 295 G HA2 -0.313 3.648 3.960 0.002 0.000 0.252 295 G HA3 -0.313 3.648 3.960 0.002 0.000 0.252 295 G C -0.251 174.685 174.900 0.060 0.000 0.994 295 G CA 1.462 46.574 45.100 0.020 0.000 0.698 295 G HN 0.494 nan 8.290 nan 0.000 0.521 296 E N -2.021 118.142 120.200 -0.062 0.000 2.454 296 E HA 0.676 5.027 4.350 0.002 0.000 0.279 296 E C -0.167 176.357 176.600 -0.126 0.000 1.029 296 E CA -0.769 55.627 56.400 -0.005 0.000 0.831 296 E CB 1.642 31.388 29.700 0.077 0.000 1.405 296 E HN 0.975 nan 8.360 nan 0.000 0.463 297 V N -1.394 118.509 119.914 -0.019 0.000 2.837 297 V HA 0.520 4.641 4.120 0.002 0.000 0.310 297 V C 0.112 176.252 176.094 0.077 0.000 1.059 297 V CA -0.187 62.122 62.300 0.015 0.000 1.004 297 V CB 1.418 33.350 31.823 0.181 0.000 1.045 297 V HN 0.786 nan 8.190 nan 0.000 0.465 298 S N 1.606 117.371 115.700 0.108 0.000 2.539 298 S HA 0.375 4.846 4.470 0.002 0.000 0.226 298 S C 1.219 175.903 174.600 0.140 0.000 1.054 298 S CA 0.418 58.682 58.200 0.107 0.000 0.910 298 S CB 0.266 63.521 63.200 0.092 0.000 0.818 298 S HN 1.270 nan 8.310 nan 0.000 0.490 299 G N 2.344 111.266 108.800 0.203 0.000 2.441 299 G HA2 0.257 4.218 3.960 0.002 0.000 0.258 299 G HA3 0.257 4.218 3.960 0.002 0.000 0.258 299 G C -2.633 172.307 174.900 0.066 0.000 1.487 299 G CA -0.678 44.541 45.100 0.198 0.000 1.058 299 G HN 0.197 nan 8.290 nan 0.000 0.552 300 P HA 0.182 nan 4.420 nan 0.000 0.265 300 P C 0.316 177.662 177.300 0.076 0.000 1.193 300 P CA 0.123 63.230 63.100 0.013 0.000 0.765 300 P CB 0.690 32.435 31.700 0.075 0.000 0.823 301 T N -1.044 113.564 114.554 0.090 0.000 2.923 301 T HA 0.561 4.911 4.350 0.002 0.000 0.281 301 T C 1.337 176.080 174.700 0.071 0.000 0.995 301 T CA -0.251 61.910 62.100 0.102 0.000 0.985 301 T CB 1.056 69.984 68.868 0.100 0.000 1.114 301 T HN 0.231 nan 8.240 nan 0.000 0.548 302 A N -0.084 122.788 122.820 0.088 0.000 1.972 302 A HA -0.022 4.299 4.320 0.002 0.000 0.219 302 A C 2.012 179.618 177.584 0.035 0.000 1.169 302 A CA 1.111 53.202 52.037 0.090 0.000 0.635 302 A CB -1.324 17.799 19.000 0.206 0.000 0.810 302 A HN 0.944 nan 8.150 nan 0.000 0.446 303 W N 1.025 122.084 121.300 -0.401 0.000 2.381 303 W HA -0.162 4.499 4.660 0.002 0.000 0.301 303 W C 1.019 177.507 176.519 -0.051 0.000 1.205 303 W CA 1.730 58.860 57.345 -0.359 0.000 1.285 303 W CB -0.160 28.825 29.460 -0.790 0.000 1.133 303 W HN 0.405 nan 8.180 nan 0.000 0.521 304 D N -0.053 120.345 120.400 -0.003 0.000 2.144 304 D HA -0.138 4.503 4.640 0.002 0.000 0.199 304 D C 2.298 178.622 176.300 0.041 0.000 0.984 304 D CA 1.848 55.866 54.000 0.029 0.000 0.834 304 D CB -1.026 39.855 40.800 0.135 0.000 0.955 304 D HN 0.288 nan 8.370 nan 0.000 0.465 305 G N -0.063 108.799 108.800 0.104 0.000 2.442 305 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 305 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 305 G C 1.581 176.483 174.900 0.003 0.000 1.141 305 G CA 0.748 45.927 45.100 0.131 0.000 0.763 305 G HN 0.309 nan 8.290 nan 0.000 0.554 306 Y N 1.415 121.562 120.300 -0.256 0.000 2.163 306 Y HA -0.032 4.519 4.550 0.002 0.000 0.288 306 Y C 2.551 178.196 175.900 -0.425 0.000 1.136 306 Y CA 1.186 59.054 58.100 -0.388 0.000 1.147 306 Y CB -0.287 37.788 38.460 -0.641 0.000 0.987 306 Y HN 0.191 nan 8.280 nan 0.000 0.509 307 I N 0.482 120.594 120.570 -0.764 0.000 2.208 307 I HA -0.348 3.823 4.170 0.002 0.000 0.245 307 I C 2.666 178.555 176.117 -0.380 0.000 1.097 307 I CA 1.337 62.229 61.300 -0.679 0.000 1.363 307 I CB -0.851 36.794 38.000 -0.592 0.000 1.051 307 I HN 0.356 nan 8.210 nan 0.000 0.413 308 A N 0.722 123.420 122.820 -0.204 0.000 1.972 308 A HA -0.115 4.206 4.320 0.002 0.000 0.219 308 A C 2.534 180.061 177.584 -0.094 0.000 1.169 308 A CA 1.787 53.784 52.037 -0.066 0.000 0.635 308 A CB -0.653 18.422 19.000 0.126 0.000 0.810 308 A HN 0.445 nan 8.150 nan 0.000 0.446 309 A N -0.619 122.107 122.820 -0.156 0.000 1.897 309 A HA 0.092 4.413 4.320 0.002 0.000 0.215 309 A C 2.202 179.672 177.584 -0.191 0.000 1.181 309 A CA 1.575 53.533 52.037 -0.133 0.000 0.620 309 A CB -0.762 18.185 19.000 -0.088 0.000 0.821 309 A HN 0.347 nan 8.150 nan 0.000 0.443 310 V N 0.049 119.754 119.914 -0.349 0.000 2.270 310 V HA -0.214 3.907 4.120 0.002 0.000 0.245 310 V C 2.757 178.742 176.094 -0.182 0.000 1.043 310 V CA 2.476 64.596 62.300 -0.301 0.000 1.014 310 V CB -1.437 30.110 31.823 -0.462 0.000 0.645 310 V HN 0.613 nan 8.190 nan 0.000 0.447 311 T N -1.093 113.357 114.554 -0.173 0.000 2.708 311 T HA -0.224 4.127 4.350 0.002 0.000 0.266 311 T C 1.977 176.603 174.700 -0.124 0.000 1.037 311 T CA 2.010 64.034 62.100 -0.126 0.000 1.146 311 T CB -0.547 68.263 68.868 -0.097 0.000 0.865 311 T HN 0.440 nan 8.240 nan 0.000 0.435 312 T N 1.711 116.200 114.554 -0.108 0.000 2.737 312 T HA -0.158 4.193 4.350 0.002 0.000 0.269 312 T C 1.678 176.330 174.700 -0.080 0.000 1.040 312 T CA 1.489 63.538 62.100 -0.086 0.000 1.142 312 T CB -0.575 68.258 68.868 -0.058 0.000 0.861 312 T HN 0.340 nan 8.240 nan 0.000 0.456 313 D N 0.794 121.145 120.400 -0.082 0.000 2.091 313 D HA 0.063 4.704 4.640 0.002 0.000 0.199 313 D C 2.352 178.616 176.300 -0.060 0.000 0.980 313 D CA 1.207 55.167 54.000 -0.066 0.000 0.831 313 D CB -0.638 40.124 40.800 -0.062 0.000 0.987 313 D HN 0.394 nan 8.370 nan 0.000 0.460 314 A N 0.313 123.092 122.820 -0.069 0.000 1.986 314 A HA -0.221 4.100 4.320 0.002 0.000 0.220 314 A C 2.491 180.038 177.584 -0.061 0.000 1.171 314 A CA 1.431 53.432 52.037 -0.059 0.000 0.640 314 A CB -0.972 17.991 19.000 -0.063 0.000 0.811 314 A HN 0.353 nan 8.150 nan 0.000 0.451 315 C N -1.634 117.619 119.300 -0.077 0.000 2.462 315 C HA -0.046 4.415 4.460 0.002 0.000 0.278 315 C C 2.680 177.639 174.990 -0.051 0.000 1.253 315 C CA 0.963 59.934 59.018 -0.077 0.000 1.713 315 C CB -1.198 26.482 27.740 -0.099 0.000 2.049 315 C HN 0.465 nan 8.230 nan 0.000 0.477 316 V N 1.020 120.905 119.914 -0.048 0.000 2.568 316 V HA -0.235 3.886 4.120 0.002 0.000 0.253 316 V C 2.444 178.528 176.094 -0.017 0.000 1.072 316 V CA 1.843 64.124 62.300 -0.031 0.000 1.084 316 V CB -0.673 31.125 31.823 -0.041 0.000 0.676 316 V HN 0.564 nan 8.190 nan 0.000 0.469 317 K N 0.149 120.535 120.400 -0.023 0.000 2.007 317 K HA -0.039 4.282 4.320 0.002 0.000 0.206 317 K C 2.124 178.722 176.600 -0.003 0.000 1.047 317 K CA 1.290 57.568 56.287 -0.015 0.000 0.937 317 K CB -0.298 32.190 32.500 -0.020 0.000 0.718 317 K HN 0.437 nan 8.250 nan 0.000 0.438 318 A N 0.798 123.613 122.820 -0.009 0.000 2.216 318 A HA -0.133 4.188 4.320 0.002 0.000 0.214 318 A C 1.814 179.419 177.584 0.034 0.000 1.160 318 A CA 0.915 52.953 52.037 0.002 0.000 0.725 318 A CB -0.278 18.710 19.000 -0.020 0.000 0.784 318 A HN 0.409 nan 8.150 nan 0.000 0.472 319 Q N -0.637 119.189 119.800 0.043 0.000 2.137 319 Q HA -0.153 4.188 4.340 0.002 0.000 0.198 319 Q C 1.276 177.373 176.000 0.162 0.000 0.960 319 Q CA 1.627 57.500 55.803 0.117 0.000 0.847 319 Q CB 0.137 28.923 28.738 0.079 0.000 0.915 319 Q HN 0.870 nan 8.270 nan 0.000 0.448 320 E N -1.290 118.952 120.200 0.070 0.000 2.490 320 E HA 0.022 4.373 4.350 0.002 0.000 0.209 320 E C 1.553 178.165 176.600 0.020 0.000 0.971 320 E CA 0.558 56.978 56.400 0.033 0.000 0.988 320 E CB 0.197 29.899 29.700 0.004 0.000 1.029 320 E HN 0.086 nan 8.360 nan 0.000 0.496 321 S N 0.828 116.543 115.700 0.025 0.000 2.371 321 S HA 0.027 4.498 4.470 0.002 0.000 0.224 321 S C 2.023 176.638 174.600 0.025 0.000 1.029 321 S CA 1.445 59.654 58.200 0.016 0.000 0.978 321 S CB -0.626 62.580 63.200 0.010 0.000 0.833 321 S HN 0.553 nan 8.310 nan 0.000 0.466 322 G N 0.139 108.968 108.800 0.048 0.000 2.179 322 G HA2 -0.210 3.751 3.960 0.002 0.000 0.260 322 G HA3 -0.210 3.751 3.960 0.002 0.000 0.260 322 G C 0.115 175.035 174.900 0.034 0.000 0.977 322 G CA 0.537 45.672 45.100 0.058 0.000 0.641 322 G HN 0.629 nan 8.290 nan 0.000 0.533 323 Q N -0.164 119.648 119.800 0.020 0.000 2.169 323 Q HA 0.445 4.786 4.340 0.002 0.000 0.234 323 Q C 0.348 176.350 176.000 0.003 0.000 0.980 323 Q CA -0.620 55.190 55.803 0.010 0.000 0.941 323 Q CB 0.916 29.657 28.738 0.006 0.000 1.199 323 Q HN 0.351 nan 8.270 nan 0.000 0.496 324 K N 2.543 122.943 120.400 -0.000 0.000 2.127 324 K HA 0.058 4.379 4.320 0.002 0.000 0.261 324 K C -0.439 176.156 176.600 -0.007 0.000 1.129 324 K CA -0.048 56.236 56.287 -0.006 0.000 0.993 324 K CB 0.229 32.727 32.500 -0.003 0.000 1.410 324 K HN 0.276 nan 8.250 nan 0.000 0.380 325 E N 2.143 122.336 120.200 -0.012 0.000 2.410 325 E HA 0.023 4.374 4.350 0.002 0.000 0.255 325 E C -0.460 176.131 176.600 -0.014 0.000 1.194 325 E CA -0.013 56.378 56.400 -0.014 0.000 0.955 325 E CB 0.771 30.459 29.700 -0.020 0.000 0.988 325 E HN 0.312 nan 8.360 nan 0.000 0.461 326 K N -0.221 120.172 120.400 -0.011 0.000 2.208 326 K HA 0.378 4.699 4.320 0.002 0.000 0.247 326 K C -1.376 175.217 176.600 -0.012 0.000 0.953 326 K CA -0.716 55.567 56.287 -0.006 0.000 0.837 326 K CB 1.543 34.044 32.500 0.002 0.000 1.131 326 K HN 0.177 nan 8.250 nan 0.000 0.431 327 V N 3.232 123.143 119.914 -0.006 0.000 2.334 327 V HA 0.380 4.501 4.120 0.002 0.000 0.281 327 V C -0.833 175.259 176.094 -0.004 0.000 1.016 327 V CA -0.743 61.548 62.300 -0.015 0.000 0.832 327 V CB 1.061 32.883 31.823 -0.002 0.000 0.999 327 V HN 0.735 nan 8.190 nan 0.000 0.439 328 E N 4.870 125.066 120.200 -0.006 0.000 2.129 328 E HA 0.642 4.993 4.350 0.002 0.000 0.268 328 E C -1.086 175.536 176.600 0.037 0.000 0.900 328 E CA -0.268 56.146 56.400 0.022 0.000 0.755 328 E CB 1.765 31.485 29.700 0.033 0.000 1.117 328 E HN 0.593 nan 8.360 nan 0.000 0.410 329 L N 2.999 124.264 121.223 0.070 0.000 2.334 329 L HA 0.475 4.816 4.340 0.002 0.000 0.276 329 L C 0.325 177.347 176.870 0.254 0.000 1.014 329 L CA -1.016 53.911 54.840 0.145 0.000 0.815 329 L CB 1.438 43.552 42.059 0.092 0.000 1.268 329 L HN 0.302 nan 8.230 nan 0.000 0.428 330 K N 0.925 121.567 120.400 0.402 0.000 2.180 330 K HA 0.133 4.454 4.320 0.002 0.000 0.251 330 K C -0.238 176.585 176.600 0.371 0.000 1.014 330 K CA -0.582 55.904 56.287 0.332 0.000 0.913 330 K CB 0.644 33.311 32.500 0.278 0.000 1.008 330 K HN 0.414 nan 8.250 nan 0.000 0.490 331 E N 1.747 122.071 120.200 0.207 0.000 2.442 331 E HA -0.092 4.259 4.350 0.002 0.000 0.262 331 E C -0.663 175.951 176.600 0.023 0.000 1.004 331 E CA 0.453 56.925 56.400 0.120 0.000 0.928 331 E CB 0.477 30.207 29.700 0.049 0.000 0.937 331 E HN 0.198 nan 8.360 nan 0.000 0.446 332 K N 5.744 126.105 120.400 -0.065 0.000 2.315 332 K HA 0.164 4.485 4.320 0.002 0.000 0.291 332 K C -2.205 174.159 176.600 -0.392 0.000 1.074 332 K CA -1.743 54.262 56.287 -0.470 0.000 0.936 332 K CB 0.259 32.603 32.500 -0.259 0.000 1.049 332 K HN 0.347 nan 8.250 nan 0.000 0.471 333 P HA -0.075 nan 4.420 nan 0.000 0.265 333 P C 0.248 177.495 177.300 -0.088 0.000 1.187 333 P CA -0.021 62.978 63.100 -0.167 0.000 0.766 333 P CB 0.673 32.336 31.700 -0.062 0.000 0.820 334 E N 1.576 121.753 120.200 -0.039 0.000 2.209 334 E HA -0.183 4.168 4.350 0.002 0.000 0.196 334 E C 1.436 178.042 176.600 0.011 0.000 0.993 334 E CA 0.880 57.270 56.400 -0.017 0.000 0.819 334 E CB -0.612 29.084 29.700 -0.007 0.000 0.745 334 E HN 0.456 nan 8.360 nan 0.000 0.477 335 F N 0.314 120.141 119.950 -0.205 0.000 2.176 335 F HA -0.260 4.268 4.527 0.002 0.000 0.301 335 F C 0.968 176.528 175.800 -0.401 0.000 1.071 335 F CA 1.251 59.045 58.000 -0.344 0.000 1.289 335 F CB -0.388 38.308 39.000 -0.508 0.000 1.028 335 F HN 0.023 nan 8.300 nan 0.000 0.494 336 Y N 1.300 121.489 120.300 -0.185 0.000 2.811 336 Y HA 0.294 4.845 4.550 0.002 0.000 0.330 336 Y C 0.200 176.001 175.900 -0.165 0.000 1.081 336 Y CA -0.108 57.830 58.100 -0.270 0.000 1.408 336 Y CB -0.648 37.634 38.460 -0.297 0.000 1.235 336 Y HN 0.249 nan 8.280 nan 0.000 0.529 337 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 337 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 337 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481