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 1pq4_1_B DATA FIRST_RESID 47 DATA SEQUENCE DAMDITVSIP PQQYFLEKIG GDLVRVSVLV PGNNDPHTYE PKPQQLAALS DATA SEQUENCE EAEAYVLIGL GFEQPWLEKL KAANANMKLI DSAQGITPLE MEKHDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX EKAKGALMVA DPHIWLSPTL VKRQATTIAK DATA SEQUENCE ELAELDPDNR DQYEANLAAF LAELERLNQE LGQILQPLPQ RKFIVFHPSW DATA SEQUENCE AYFARDYNLV QIPIEVEGQE PSAQELKQLI DTAKENNLTM VFGETQFSTK DATA SEQUENCE SSEAIAAEIG AGVELLDPLA ADWSSNLKAV AQKIANANS 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 47 D HA 0.000 nan 4.640 nan 0.000 0.175 47 D C 0.000 176.305 176.300 0.008 0.000 2.045 47 D CA 0.000 54.002 54.000 0.003 0.000 0.868 47 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 48 A N 1.340 124.164 122.820 0.007 0.000 2.406 48 A HA 0.535 4.858 4.320 0.004 0.000 0.243 48 A C 0.360 177.956 177.584 0.021 0.000 1.082 48 A CA 0.030 52.076 52.037 0.015 0.000 0.786 48 A CB 0.137 19.141 19.000 0.006 0.000 1.029 48 A HN 0.123 nan 8.150 nan 0.000 0.495 49 M N 1.687 121.307 119.600 0.034 0.000 2.211 49 M HA 0.139 4.621 4.480 0.004 0.000 0.356 49 M C -0.623 175.685 176.300 0.012 0.000 1.216 49 M CA -0.106 55.210 55.300 0.027 0.000 1.134 49 M CB 0.569 33.192 32.600 0.037 0.000 1.564 49 M HN 0.586 nan 8.290 nan 0.000 0.463 50 D N 4.413 124.817 120.400 0.006 0.000 2.317 50 D HA 0.433 5.075 4.640 0.004 0.000 0.252 50 D C -0.640 175.656 176.300 -0.007 0.000 1.174 50 D CA 0.335 54.333 54.000 -0.003 0.000 0.866 50 D CB 1.135 41.936 40.800 0.002 0.000 1.127 50 D HN 0.426 nan 8.370 nan 0.000 0.467 51 I N 1.322 121.875 120.570 -0.027 0.000 2.608 51 I HA 0.194 4.367 4.170 0.004 0.000 0.295 51 I C 0.175 176.239 176.117 -0.090 0.000 1.049 51 I CA -0.512 60.759 61.300 -0.049 0.000 1.063 51 I CB 2.432 40.396 38.000 -0.059 0.000 1.248 51 I HN 0.045 nan 8.210 nan 0.000 0.424 52 T N 4.999 119.471 114.554 -0.136 0.000 2.885 52 T HA 0.668 5.020 4.350 0.004 0.000 0.285 52 T C -0.510 173.868 174.700 -0.538 0.000 1.019 52 T CA -0.538 61.420 62.100 -0.236 0.000 1.010 52 T CB 2.067 70.875 68.868 -0.099 0.000 1.022 52 T HN 0.446 nan 8.240 nan 0.000 0.466 53 V N -0.167 119.451 119.914 -0.493 0.000 3.102 53 V HA 0.659 4.781 4.120 0.004 0.000 0.312 53 V C 0.795 176.636 176.094 -0.421 0.000 1.135 53 V CA -0.678 61.292 62.300 -0.551 0.000 1.022 53 V CB 1.712 33.348 31.823 -0.311 0.000 1.056 53 V HN 0.746 nan 8.190 nan 0.000 0.436 54 S N 1.846 117.417 115.700 -0.216 0.000 2.357 54 S HA 0.229 4.702 4.470 0.004 0.000 0.221 54 S C 0.651 175.236 174.600 -0.025 0.000 1.031 54 S CA 1.738 60.008 58.200 0.117 0.000 0.982 54 S CB -0.535 62.961 63.200 0.494 0.000 0.853 54 S HN 0.864 nan 8.310 nan 0.000 0.458 55 I N -2.717 117.748 120.570 -0.175 0.000 2.892 55 I HA 0.459 4.631 4.170 0.004 0.000 0.306 55 I C -2.671 173.253 176.117 -0.322 0.000 1.078 55 I CA -2.816 58.320 61.300 -0.273 0.000 1.032 55 I CB 1.582 39.327 38.000 -0.425 0.000 1.229 55 I HN -0.239 nan 8.210 nan 0.000 0.435 56 P HA -0.067 nan 4.420 nan 0.000 0.216 56 P C -1.610 175.529 177.300 -0.268 0.000 1.157 56 P CA 2.104 65.077 63.100 -0.211 0.000 0.880 56 P CB -1.208 30.415 31.700 -0.128 0.000 0.791 57 P HA -0.178 nan 4.420 nan 0.000 0.216 57 P C 1.542 178.251 177.300 -0.985 0.000 1.150 57 P CA 1.596 64.397 63.100 -0.497 0.000 0.843 57 P CB -0.626 30.826 31.700 -0.413 0.000 0.787 58 Q N -0.849 118.461 119.800 -0.818 0.000 2.226 58 Q HA -0.203 4.139 4.340 0.004 0.000 0.204 58 Q C 2.323 178.077 176.000 -0.411 0.000 0.975 58 Q CA 0.888 56.271 55.803 -0.699 0.000 0.866 58 Q CB -0.442 28.071 28.738 -0.374 0.000 0.915 58 Q HN 0.346 nan 8.270 nan 0.000 0.440 59 Q N 0.138 119.749 119.800 -0.314 0.000 2.119 59 Q HA -0.209 4.134 4.340 0.004 0.000 0.201 59 Q C 1.689 177.601 176.000 -0.147 0.000 0.972 59 Q CA 1.272 56.963 55.803 -0.185 0.000 0.847 59 Q CB -0.152 28.503 28.738 -0.137 0.000 0.903 59 Q HN 0.505 nan 8.270 nan 0.000 0.433 60 Y N 0.289 120.410 120.300 -0.298 0.000 2.145 60 Y HA -0.228 4.324 4.550 0.002 0.000 0.286 60 Y C 1.879 177.681 175.900 -0.163 0.000 1.145 60 Y CA 2.031 60.012 58.100 -0.198 0.000 1.148 60 Y CB -0.547 37.836 38.460 -0.128 0.000 0.981 60 Y HN 0.095 nan 8.280 nan 0.000 0.507 61 F N -1.223 118.665 119.950 -0.105 0.000 2.102 61 F HA -0.274 4.254 4.527 0.002 0.000 0.298 61 F C 2.211 177.861 175.800 -0.250 0.000 1.105 61 F CA 0.151 58.026 58.000 -0.209 0.000 1.239 61 F CB -0.386 38.569 39.000 -0.075 0.000 0.991 61 F HN 0.077 nan 8.300 nan 0.000 0.474 62 L N 0.499 121.721 121.223 -0.002 0.000 2.093 62 L HA -0.193 4.149 4.340 0.004 0.000 0.208 62 L C 2.402 179.210 176.870 -0.102 0.000 1.085 62 L CA 1.704 56.516 54.840 -0.046 0.000 0.755 62 L CB -1.128 40.893 42.059 -0.063 0.000 0.904 62 L HN 0.173 nan 8.230 nan 0.000 0.435 63 E N 0.292 120.388 120.200 -0.174 0.000 2.077 63 E HA -0.200 4.153 4.350 0.004 0.000 0.193 63 E C 2.113 178.561 176.600 -0.253 0.000 0.989 63 E CA 1.318 57.598 56.400 -0.199 0.000 0.800 63 E CB 0.116 29.671 29.700 -0.241 0.000 0.746 63 E HN 0.101 nan 8.360 nan 0.000 0.452 64 K N 0.073 120.223 120.400 -0.416 0.000 2.057 64 K HA -0.052 4.270 4.320 0.004 0.000 0.206 64 K C 2.004 178.467 176.600 -0.227 0.000 1.050 64 K CA 0.912 56.906 56.287 -0.489 0.000 0.935 64 K CB -0.188 31.641 32.500 -1.118 0.000 0.715 64 K HN 0.274 nan 8.250 nan 0.000 0.439 65 I N -0.519 119.974 120.570 -0.127 0.000 2.480 65 I HA -0.052 4.121 4.170 0.004 0.000 0.251 65 I C 2.143 178.342 176.117 0.137 0.000 1.124 65 I CA 1.216 62.543 61.300 0.045 0.000 1.444 65 I CB -1.106 36.940 38.000 0.076 0.000 1.098 65 I HN 0.122 nan 8.210 nan 0.000 0.428 66 G N -0.528 108.329 108.800 0.095 0.000 2.709 66 G HA2 0.342 4.305 3.960 0.004 0.000 0.208 66 G HA3 0.342 4.305 3.960 0.004 0.000 0.208 66 G C 1.167 176.096 174.900 0.048 0.000 1.129 66 G CA 0.644 45.856 45.100 0.188 0.000 0.793 66 G HN 0.504 nan 8.290 nan 0.000 0.524 67 G N 1.132 109.918 108.800 -0.023 0.000 2.614 67 G HA2 -0.366 3.597 3.960 0.004 0.000 0.303 67 G HA3 -0.366 3.597 3.960 0.004 0.000 0.303 67 G C 0.733 175.611 174.900 -0.036 0.000 1.270 67 G CA 0.581 45.650 45.100 -0.052 0.000 0.988 67 G HN 0.209 nan 8.290 nan 0.000 0.551 68 D N 0.687 121.061 120.400 -0.043 0.000 2.378 68 D HA 0.040 4.683 4.640 0.004 0.000 0.222 68 D C 2.506 178.793 176.300 -0.021 0.000 0.980 68 D CA 0.622 54.602 54.000 -0.034 0.000 0.907 68 D CB 0.005 40.782 40.800 -0.039 0.000 0.899 68 D HN 0.356 nan 8.370 nan 0.000 0.527 69 L N 0.211 121.426 121.223 -0.013 0.000 2.492 69 L HA 0.021 4.364 4.340 0.004 0.000 0.223 69 L C 0.953 177.866 176.870 0.070 0.000 1.132 69 L CA 0.177 55.028 54.840 0.019 0.000 0.850 69 L CB 0.133 42.188 42.059 -0.006 0.000 0.966 69 L HN -0.106 nan 8.230 nan 0.000 0.454 70 V N -2.997 116.948 119.914 0.052 0.000 3.074 70 V HA 0.587 4.709 4.120 0.004 0.000 0.314 70 V C -0.599 175.495 176.094 -0.001 0.000 1.117 70 V CA -0.968 61.353 62.300 0.035 0.000 1.014 70 V CB 2.276 34.121 31.823 0.036 0.000 1.057 70 V HN 0.129 nan 8.190 nan 0.000 0.438 71 R N 1.658 122.152 120.500 -0.011 0.000 2.502 71 R HA 0.741 5.083 4.340 0.004 0.000 0.298 71 R C -1.979 174.299 176.300 -0.037 0.000 1.018 71 R CA -0.412 55.673 56.100 -0.024 0.000 0.899 71 R CB 2.054 32.344 30.300 -0.017 0.000 1.181 71 R HN 0.789 nan 8.270 nan 0.000 0.444 72 V N 3.001 122.884 119.914 -0.052 0.000 2.427 72 V HA 0.461 4.583 4.120 0.004 0.000 0.286 72 V C -0.113 175.936 176.094 -0.075 0.000 1.034 72 V CA -0.557 61.699 62.300 -0.073 0.000 0.893 72 V CB 1.773 33.542 31.823 -0.091 0.000 0.982 72 V HN 0.764 nan 8.190 nan 0.000 0.452 73 S N 2.846 118.495 115.700 -0.085 0.000 2.532 73 S HA 0.719 5.192 4.470 0.004 0.000 0.301 73 S C -0.509 174.021 174.600 -0.116 0.000 1.083 73 S CA -0.579 57.572 58.200 -0.081 0.000 1.025 73 S CB 2.006 65.173 63.200 -0.055 0.000 1.056 73 S HN 0.462 nan 8.310 nan 0.000 0.494 74 V N 3.802 123.647 119.914 -0.114 0.000 2.459 74 V HA 0.333 4.456 4.120 0.004 0.000 0.295 74 V C 0.983 176.998 176.094 -0.132 0.000 1.029 74 V CA -0.501 61.712 62.300 -0.145 0.000 0.874 74 V CB 1.538 33.270 31.823 -0.150 0.000 0.985 74 V HN 0.909 nan 8.190 nan 0.000 0.438 75 L N 4.391 125.537 121.223 -0.129 0.000 2.044 75 L HA 0.120 4.462 4.340 0.004 0.000 0.205 75 L C 0.579 177.272 176.870 -0.294 0.000 1.075 75 L CA 1.372 56.142 54.840 -0.117 0.000 0.747 75 L CB 0.500 42.551 42.059 -0.013 0.000 0.903 75 L HN 0.466 nan 8.230 nan 0.000 0.435 76 V N 1.543 121.211 119.914 -0.410 0.000 2.383 76 V HA 0.281 4.403 4.120 0.004 0.000 0.275 76 V C -2.179 173.627 176.094 -0.480 0.000 1.036 76 V CA -1.570 60.285 62.300 -0.741 0.000 0.889 76 V CB 0.727 32.195 31.823 -0.592 0.000 0.985 76 V HN 0.158 nan 8.190 nan 0.000 0.459 77 P HA 0.121 nan 4.420 nan 0.000 0.268 77 P C 1.099 178.275 177.300 -0.208 0.000 1.205 77 P CA 0.089 63.038 63.100 -0.253 0.000 0.771 77 P CB 0.745 32.333 31.700 -0.187 0.000 0.858 78 G N 2.321 111.042 108.800 -0.132 0.000 2.625 78 G HA2 -0.196 3.766 3.960 0.004 0.000 0.214 78 G HA3 -0.196 3.766 3.960 0.004 0.000 0.214 78 G C 0.876 175.737 174.900 -0.064 0.000 1.132 78 G CA 0.221 45.270 45.100 -0.086 0.000 0.782 78 G HN 0.633 nan 8.290 nan 0.000 0.538 79 N N -0.203 118.449 118.700 -0.080 0.000 2.230 79 N HA 0.028 4.771 4.740 0.004 0.000 0.202 79 N C -0.119 175.327 175.510 -0.106 0.000 1.119 79 N CA -0.297 52.712 53.050 -0.067 0.000 0.851 79 N CB -0.107 38.354 38.487 -0.044 0.000 0.990 79 N HN 0.179 nan 8.380 nan 0.000 0.497 80 N N 0.917 119.536 118.700 -0.135 0.000 2.466 80 N HA 0.038 4.781 4.740 0.004 0.000 0.294 80 N C -1.321 174.071 175.510 -0.197 0.000 1.129 80 N CA -0.498 52.466 53.050 -0.142 0.000 0.931 80 N CB 1.541 39.956 38.487 -0.121 0.000 1.193 80 N HN 0.140 nan 8.380 nan 0.000 0.500 81 D N 2.005 122.262 120.400 -0.239 0.000 2.339 81 D HA 0.077 4.720 4.640 0.004 0.000 0.256 81 D C -1.450 174.834 176.300 -0.028 0.000 1.214 81 D CA -1.773 52.063 54.000 -0.274 0.000 0.877 81 D CB 0.984 41.604 40.800 -0.301 0.000 1.111 81 D HN 0.285 nan 8.370 nan 0.000 0.478 82 P HA -0.155 nan 4.420 nan 0.000 0.223 82 P C 0.705 177.962 177.300 -0.072 0.000 1.151 82 P CA 0.997 64.066 63.100 -0.052 0.000 0.787 82 P CB 0.105 31.814 31.700 0.016 0.000 0.788 83 H N -0.037 119.153 119.070 0.200 0.000 2.547 83 H HA 0.059 4.616 4.556 0.003 0.000 0.272 83 H C 1.237 176.671 175.328 0.177 0.000 0.989 83 H CA 1.821 57.964 56.048 0.158 0.000 1.214 83 H CB -0.346 29.572 29.762 0.260 0.000 1.389 83 H HN 0.315 nan 8.280 nan 0.000 0.577 84 T N -3.512 111.213 114.554 0.284 0.000 3.145 84 T HA 0.035 4.387 4.350 0.004 0.000 0.281 84 T C 0.128 174.951 174.700 0.206 0.000 1.003 84 T CA -0.529 61.706 62.100 0.227 0.000 0.901 84 T CB -0.639 68.342 68.868 0.189 0.000 1.112 84 T HN 0.040 nan 8.240 nan 0.000 0.535 85 Y N 3.018 123.380 120.300 0.103 0.000 2.411 85 Y HA 0.387 4.938 4.550 0.003 0.000 0.333 85 Y C -0.012 175.843 175.900 -0.076 0.000 1.186 85 Y CA -0.494 57.590 58.100 -0.027 0.000 1.381 85 Y CB 0.545 38.920 38.460 -0.141 0.000 1.273 85 Y HN 0.250 nan 8.280 nan 0.000 0.546 86 E N 7.901 127.583 120.200 -0.865 0.000 2.185 86 E HA 0.259 4.612 4.350 0.004 0.000 0.261 86 E C -2.608 173.330 176.600 -1.102 0.000 0.879 86 E CA -2.352 53.635 56.400 -0.688 0.000 0.756 86 E CB 1.138 30.627 29.700 -0.352 0.000 1.152 86 E HN 0.454 nan 8.360 nan 0.000 0.416 87 P HA -0.038 nan 4.420 nan 0.000 0.265 87 P C -0.619 176.469 177.300 -0.353 0.000 1.193 87 P CA 0.008 62.773 63.100 -0.558 0.000 0.765 87 P CB 0.762 32.236 31.700 -0.377 0.000 0.823 88 K N 4.868 125.129 120.400 -0.232 0.000 2.380 88 K HA 0.054 4.376 4.320 0.004 0.000 0.267 88 K C -0.985 175.556 176.600 -0.098 0.000 0.990 88 K CA -0.992 55.209 56.287 -0.143 0.000 0.946 88 K CB -0.163 32.292 32.500 -0.075 0.000 0.937 88 K HN 0.380 nan 8.250 nan 0.000 0.491 89 P HA -0.264 nan 4.420 nan 0.000 0.215 89 P C 1.229 178.505 177.300 -0.040 0.000 1.153 89 P CA 1.650 64.717 63.100 -0.055 0.000 0.853 89 P CB 0.139 31.811 31.700 -0.046 0.000 0.788 90 Q N 0.540 120.318 119.800 -0.036 0.000 2.167 90 Q HA -0.175 4.168 4.340 0.004 0.000 0.202 90 Q C 2.234 178.223 176.000 -0.019 0.000 0.970 90 Q CA 1.625 57.414 55.803 -0.024 0.000 0.855 90 Q CB -1.528 nan 28.738 nan 0.000 0.911 90 Q HN 0.449 nan 8.270 nan 0.000 0.438 91 Q N -0.440 119.347 119.800 -0.023 0.000 2.123 91 Q HA 0.086 4.429 4.340 0.004 0.000 0.199 91 Q C 2.275 178.273 176.000 -0.003 0.000 0.966 91 Q CA 1.053 56.850 55.803 -0.010 0.000 0.845 91 Q CB -0.021 28.713 28.738 -0.006 0.000 0.907 91 Q HN 0.646 nan 8.270 nan 0.000 0.439 92 L N 0.096 121.310 121.223 -0.016 0.000 2.131 92 L HA -0.170 4.172 4.340 0.004 0.000 0.210 92 L C 2.447 179.318 176.870 0.002 0.000 1.092 92 L CA 0.808 55.644 54.840 -0.006 0.000 0.759 92 L CB -0.568 41.479 42.059 -0.020 0.000 0.903 92 L HN 0.224 nan 8.230 nan 0.000 0.435 93 A N 0.238 123.055 122.820 -0.004 0.000 1.877 93 A HA -0.171 4.152 4.320 0.004 0.000 0.216 93 A C 2.507 180.094 177.584 0.005 0.000 1.186 93 A CA 1.660 53.696 52.037 -0.001 0.000 0.620 93 A CB -0.650 18.346 19.000 -0.006 0.000 0.822 93 A HN 0.391 nan 8.150 nan 0.000 0.443 94 A N -0.460 122.364 122.820 0.006 0.000 2.070 94 A HA 0.018 4.341 4.320 0.004 0.000 0.220 94 A C 2.005 179.602 177.584 0.022 0.000 1.159 94 A CA 1.225 53.268 52.037 0.010 0.000 0.656 94 A CB -0.595 18.408 19.000 0.006 0.000 0.800 94 A HN 0.491 nan 8.150 nan 0.000 0.453 95 L N 0.581 121.824 121.223 0.033 0.000 2.265 95 L HA -0.175 4.167 4.340 0.004 0.000 0.215 95 L C 2.792 179.686 176.870 0.041 0.000 1.117 95 L CA 1.254 56.126 54.840 0.054 0.000 0.782 95 L CB -0.424 41.676 42.059 0.068 0.000 0.914 95 L HN 0.628 nan 8.230 nan 0.000 0.441 96 S N -0.974 114.742 115.700 0.025 0.000 2.442 96 S HA -0.141 4.332 4.470 0.004 0.000 0.236 96 S C 1.505 176.117 174.600 0.020 0.000 1.007 96 S CA 0.826 59.038 58.200 0.020 0.000 0.965 96 S CB -0.178 63.029 63.200 0.012 0.000 0.773 96 S HN 0.450 nan 8.310 nan 0.000 0.504 97 E N 1.391 121.603 120.200 0.020 0.000 2.479 97 E HA 0.388 4.741 4.350 0.004 0.000 0.193 97 E C 0.611 177.224 176.600 0.022 0.000 1.049 97 E CA 0.298 56.708 56.400 0.017 0.000 0.870 97 E CB 0.161 29.868 29.700 0.011 0.000 0.944 97 E HN 0.666 nan 8.360 nan 0.000 0.492 98 A N 1.319 124.159 122.820 0.033 0.000 2.388 98 A HA 0.142 4.464 4.320 0.004 0.000 0.257 98 A C 0.929 178.537 177.584 0.039 0.000 1.095 98 A CA -0.220 51.841 52.037 0.040 0.000 0.791 98 A CB 0.561 19.603 19.000 0.071 0.000 1.029 98 A HN -0.004 nan 8.150 nan 0.000 0.489 99 E N 0.535 120.753 120.200 0.030 0.000 2.276 99 E HA 0.299 4.651 4.350 0.004 0.000 0.193 99 E C 0.445 177.066 176.600 0.035 0.000 0.983 99 E CA 0.864 57.281 56.400 0.027 0.000 0.861 99 E CB 0.348 30.059 29.700 0.018 0.000 0.817 99 E HN 0.765 nan 8.360 nan 0.000 0.485 100 A N 0.545 123.390 122.820 0.042 0.000 2.612 100 A HA 0.527 4.849 4.320 0.004 0.000 0.293 100 A C -2.159 175.483 177.584 0.097 0.000 1.075 100 A CA -0.601 51.472 52.037 0.060 0.000 0.680 100 A CB 1.036 20.047 19.000 0.019 0.000 1.279 100 A HN 0.170 nan 8.150 nan 0.000 0.411 101 Y N 1.100 121.407 120.300 0.012 0.000 2.350 101 Y HA 0.573 5.122 4.550 -0.002 0.000 0.338 101 Y C -0.962 174.954 175.900 0.026 0.000 0.961 101 Y CA -0.655 57.460 58.100 0.026 0.000 1.100 101 Y CB 1.972 40.460 38.460 0.047 0.000 1.179 101 Y HN 0.515 nan 8.280 nan 0.000 0.454 102 V N 7.984 127.785 119.914 -0.188 0.000 2.333 102 V HA 0.271 4.394 4.120 0.004 0.000 0.274 102 V C -0.082 176.050 176.094 0.064 0.000 1.028 102 V CA -0.625 61.657 62.300 -0.030 0.000 0.851 102 V CB 0.583 32.354 31.823 -0.087 0.000 1.000 102 V HN 0.652 nan 8.190 nan 0.000 0.456 103 L N 4.938 126.312 121.223 0.250 0.000 2.375 103 L HA 0.423 4.765 4.340 0.004 0.000 0.271 103 L C 1.387 178.344 176.870 0.146 0.000 1.107 103 L CA -0.301 54.715 54.840 0.294 0.000 0.806 103 L CB 1.095 43.295 42.059 0.235 0.000 1.146 103 L HN 0.512 nan 8.230 nan 0.000 0.447 104 I N 0.933 121.584 120.570 0.136 0.000 2.353 104 I HA -0.045 4.127 4.170 0.004 0.000 0.248 104 I C 1.355 177.510 176.117 0.064 0.000 1.119 104 I CA 1.173 62.483 61.300 0.018 0.000 1.417 104 I CB -0.279 37.568 38.000 -0.255 0.000 1.078 104 I HN 0.956 nan 8.210 nan 0.000 0.421 105 G N 0.469 109.341 108.800 0.119 0.000 2.615 105 G HA2 -0.263 3.700 3.960 0.004 0.000 0.218 105 G HA3 -0.263 3.700 3.960 0.004 0.000 0.218 105 G C 0.325 175.285 174.900 0.100 0.000 1.339 105 G CA -0.352 44.803 45.100 0.091 0.000 0.884 105 G HN 0.303 nan 8.290 nan 0.000 0.559 106 L N -0.571 120.693 121.223 0.069 0.000 3.839 106 L HA -0.188 4.155 4.340 0.004 0.000 0.416 106 L C 2.093 179.019 176.870 0.093 0.000 1.195 106 L CA 1.696 56.581 54.840 0.075 0.000 0.946 106 L CB -1.653 40.454 42.059 0.080 0.000 1.891 106 L HN 3.028 nan 8.230 nan 0.000 0.963 107 G N -1.400 107.441 108.800 0.068 0.000 2.179 107 G HA2 -0.410 3.552 3.960 0.004 0.000 0.260 107 G HA3 -0.410 3.552 3.960 0.004 0.000 0.260 107 G C 0.449 175.369 174.900 0.033 0.000 0.977 107 G CA 0.493 45.612 45.100 0.031 0.000 0.641 107 G HN 0.429 nan 8.290 nan 0.000 0.533 108 F N 1.504 121.408 119.950 -0.077 0.000 2.120 108 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 108 F C 2.212 177.780 175.800 -0.387 0.000 1.095 108 F CA 2.565 60.498 58.000 -0.113 0.000 1.249 108 F CB 0.052 39.036 39.000 -0.028 0.000 0.995 108 F HN 0.289 nan 8.300 nan 0.000 0.480 109 E N -0.434 119.547 120.200 -0.364 0.000 2.479 109 E HA 0.037 4.389 4.350 0.004 0.000 0.193 109 E C 2.158 178.294 176.600 -0.774 0.000 1.049 109 E CA 0.690 56.554 56.400 -0.894 0.000 0.870 109 E CB -0.434 29.055 29.700 -0.351 0.000 0.944 109 E HN 0.554 nan 8.360 nan 0.000 0.492 110 Q N 1.039 120.569 119.800 -0.450 0.000 2.124 110 Q HA -0.230 4.112 4.340 0.004 0.000 0.215 110 Q C -0.223 175.590 176.000 -0.312 0.000 1.015 110 Q CA 2.488 58.120 55.803 -0.285 0.000 0.890 110 Q CB -2.605 26.030 28.738 -0.172 0.000 0.966 110 Q HN 0.286 nan 8.270 nan 0.000 0.412 111 P HA -0.148 nan 4.420 nan 0.000 0.218 111 P C 0.547 177.807 177.300 -0.067 0.000 1.148 111 P CA 1.363 64.318 63.100 -0.242 0.000 0.822 111 P CB -0.188 31.396 31.700 -0.194 0.000 0.784 112 W N -2.393 118.872 121.300 -0.059 0.000 3.127 112 W HA 0.386 5.051 4.660 0.008 0.000 0.344 112 W C 1.450 177.915 176.519 -0.091 0.000 1.151 112 W CA -0.572 56.731 57.345 -0.070 0.000 1.765 112 W CB -1.436 27.985 29.460 -0.064 0.000 1.085 112 W HN -0.051 nan 8.180 nan 0.000 0.596 113 L N 0.992 122.199 121.223 -0.027 0.000 1.990 113 L HA -0.250 4.093 4.340 0.004 0.000 0.213 113 L C 2.618 179.472 176.870 -0.026 0.000 1.072 113 L CA 1.765 56.571 54.840 -0.056 0.000 0.755 113 L CB -0.261 41.745 42.059 -0.087 0.000 0.889 113 L HN -0.133 nan 8.230 nan 0.000 0.432 114 E N 0.092 120.286 120.200 -0.010 0.000 2.085 114 E HA -0.257 4.096 4.350 0.004 0.000 0.194 114 E C 2.121 178.723 176.600 0.004 0.000 0.994 114 E CA 1.348 57.745 56.400 -0.005 0.000 0.801 114 E CB -0.116 29.583 29.700 -0.001 0.000 0.743 114 E HN 0.509 nan 8.360 nan 0.000 0.453 115 K N 0.328 120.744 120.400 0.027 0.000 2.097 115 K HA -0.037 4.285 4.320 0.004 0.000 0.205 115 K C 2.368 178.971 176.600 0.005 0.000 1.050 115 K CA 0.642 56.943 56.287 0.023 0.000 0.938 115 K CB -0.092 32.433 32.500 0.042 0.000 0.718 115 K HN 0.072 nan 8.250 nan 0.000 0.442 116 L N 1.062 122.280 121.223 -0.008 0.000 2.017 116 L HA -0.207 4.135 4.340 0.004 0.000 0.208 116 L C 2.183 179.025 176.870 -0.046 0.000 1.073 116 L CA 1.475 56.278 54.840 -0.061 0.000 0.745 116 L CB -0.362 41.577 42.059 -0.201 0.000 0.894 116 L HN 0.135 nan 8.230 nan 0.000 0.432 117 K N -0.004 120.371 120.400 -0.042 0.000 2.147 117 K HA -0.105 4.217 4.320 0.004 0.000 0.205 117 K C 2.100 178.694 176.600 -0.011 0.000 1.049 117 K CA 1.271 57.542 56.287 -0.025 0.000 0.936 117 K CB -0.173 32.313 32.500 -0.023 0.000 0.722 117 K HN 0.284 nan 8.250 nan 0.000 0.446 118 A N 1.172 123.987 122.820 -0.008 0.000 2.021 118 A HA 0.101 4.423 4.320 0.004 0.000 0.216 118 A C 2.275 179.858 177.584 -0.001 0.000 1.163 118 A CA 1.136 53.171 52.037 -0.003 0.000 0.676 118 A CB -0.309 18.690 19.000 -0.003 0.000 0.818 118 A HN 0.272 nan 8.150 nan 0.000 0.453 119 A N -0.709 122.110 122.820 -0.001 0.000 2.015 119 A HA -0.001 4.322 4.320 0.004 0.000 0.219 119 A C 0.933 178.523 177.584 0.009 0.000 1.163 119 A CA 1.469 53.508 52.037 0.004 0.000 0.646 119 A CB -0.176 18.828 19.000 0.006 0.000 0.806 119 A HN 0.465 nan 8.150 nan 0.000 0.448 120 N N -2.298 116.408 118.700 0.010 0.000 2.875 120 N HA 0.363 5.106 4.740 0.004 0.000 0.253 120 N C -0.071 175.447 175.510 0.013 0.000 1.296 120 N CA 0.384 53.444 53.050 0.016 0.000 0.816 120 N CB 0.897 39.401 38.487 0.029 0.000 1.504 120 N HN 0.042 nan 8.380 nan 0.000 0.582 121 A N 2.531 125.357 122.820 0.009 0.000 2.168 121 A HA 0.022 4.344 4.320 0.004 0.000 0.215 121 A C 1.246 178.836 177.584 0.011 0.000 1.152 121 A CA 0.764 52.806 52.037 0.007 0.000 0.716 121 A CB -0.041 18.961 19.000 0.005 0.000 0.794 121 A HN 0.636 nan 8.150 nan 0.000 0.465 122 N N -0.329 118.380 118.700 0.015 0.000 2.325 122 N HA 0.093 4.836 4.740 0.004 0.000 0.182 122 N C 0.779 176.303 175.510 0.023 0.000 1.088 122 N CA 0.368 53.428 53.050 0.017 0.000 0.879 122 N CB -0.140 38.356 38.487 0.015 0.000 0.983 122 N HN 0.774 nan 8.380 nan 0.000 0.471 123 M N 0.605 120.224 119.600 0.032 0.000 2.228 123 M HA 0.329 4.811 4.480 0.004 0.000 0.351 123 M C 0.203 176.531 176.300 0.047 0.000 1.233 123 M CA -0.310 55.018 55.300 0.046 0.000 1.129 123 M CB 0.431 33.074 32.600 0.071 0.000 1.604 123 M HN -0.174 nan 8.290 nan 0.000 0.457 124 K N 5.115 125.543 120.400 0.046 0.000 2.298 124 K HA 0.547 4.870 4.320 0.004 0.000 0.280 124 K C -0.946 175.697 176.600 0.071 0.000 1.032 124 K CA -0.431 55.881 56.287 0.042 0.000 0.958 124 K CB 0.188 32.703 32.500 0.025 0.000 0.978 124 K HN 0.808 nan 8.250 nan 0.000 0.472 125 L N 2.995 124.257 121.223 0.064 0.000 2.264 125 L HA 0.421 4.763 4.340 0.004 0.000 0.289 125 L C -0.389 176.528 176.870 0.078 0.000 1.044 125 L CA -1.097 53.800 54.840 0.095 0.000 0.807 125 L CB 1.239 43.332 42.059 0.055 0.000 1.192 125 L HN 0.564 nan 8.230 nan 0.000 0.425 126 I N 2.952 123.581 120.570 0.099 0.000 2.330 126 I HA 0.155 4.327 4.170 0.004 0.000 0.289 126 I C -0.091 176.069 176.117 0.071 0.000 1.001 126 I CA -0.375 60.959 61.300 0.057 0.000 1.193 126 I CB 1.324 39.342 38.000 0.030 0.000 1.345 126 I HN 0.502 nan 8.210 nan 0.000 0.461 127 D N 4.380 124.810 120.400 0.050 0.000 2.411 127 D HA 0.076 4.719 4.640 0.004 0.000 0.225 127 D C 1.217 177.537 176.300 0.033 0.000 1.156 127 D CA -0.091 53.939 54.000 0.050 0.000 0.874 127 D CB 0.999 41.820 40.800 0.036 0.000 1.034 127 D HN 0.510 nan 8.370 nan 0.000 0.502 128 S N 2.455 118.178 115.700 0.039 0.000 2.555 128 S HA -0.035 4.438 4.470 0.004 0.000 0.230 128 S C 1.623 176.224 174.600 0.003 0.000 0.978 128 S CA 0.417 58.628 58.200 0.020 0.000 0.934 128 S CB 0.024 63.245 63.200 0.036 0.000 0.766 128 S HN 0.385 nan 8.310 nan 0.000 0.533 129 A N 0.558 123.383 122.820 0.009 0.000 2.251 129 A HA 0.249 4.572 4.320 0.004 0.000 0.209 129 A C 0.995 178.574 177.584 -0.009 0.000 1.187 129 A CA -0.287 51.745 52.037 -0.008 0.000 0.823 129 A CB -0.457 18.545 19.000 0.003 0.000 0.846 129 A HN 0.686 nan 8.150 nan 0.000 0.486 130 Q N -0.056 119.741 119.800 -0.005 0.000 2.286 130 Q HA 0.284 4.627 4.340 0.004 0.000 0.290 130 Q C 1.098 177.091 176.000 -0.012 0.000 1.049 130 Q CA 1.003 56.803 55.803 -0.005 0.000 0.923 130 Q CB -0.011 28.725 28.738 -0.004 0.000 1.183 130 Q HN 0.940 nan 8.270 nan 0.000 0.383 131 G N 3.858 112.654 108.800 -0.007 0.000 2.162 131 G HA2 -0.258 3.705 3.960 0.004 0.000 0.260 131 G HA3 -0.258 3.705 3.960 0.004 0.000 0.260 131 G C -0.013 174.880 174.900 -0.012 0.000 0.976 131 G CA 0.223 45.317 45.100 -0.010 0.000 0.655 131 G HN 0.615 nan 8.290 nan 0.000 0.533 132 I N 1.387 121.949 120.570 -0.013 0.000 2.377 132 I HA 0.353 4.526 4.170 0.004 0.000 0.293 132 I C 0.290 176.414 176.117 0.012 0.000 0.987 132 I CA -0.651 60.640 61.300 -0.015 0.000 1.185 132 I CB 1.875 39.844 38.000 -0.051 0.000 1.341 132 I HN -0.016 nan 8.210 nan 0.000 0.455 133 T N 7.233 121.807 114.554 0.033 0.000 2.728 133 T HA 0.301 4.653 4.350 0.004 0.000 0.296 133 T C -2.114 172.655 174.700 0.114 0.000 0.940 133 T CA -0.983 61.150 62.100 0.055 0.000 1.013 133 T CB 0.433 69.328 68.868 0.044 0.000 0.912 133 T HN 0.390 nan 8.240 nan 0.000 0.484 134 P HA 0.375 nan 4.420 nan 0.000 0.276 134 P C -0.446 176.958 177.300 0.174 0.000 1.252 134 P CA -0.656 62.582 63.100 0.231 0.000 0.802 134 P CB 1.023 32.828 31.700 0.176 0.000 1.035 135 L N 0.192 121.512 121.223 0.161 0.000 2.399 135 L HA 0.334 4.676 4.340 0.004 0.000 0.265 135 L C 1.094 177.946 176.870 -0.031 0.000 1.089 135 L CA -0.783 54.011 54.840 -0.077 0.000 0.802 135 L CB 0.624 42.424 42.059 -0.432 0.000 1.180 135 L HN 0.468 nan 8.230 nan 0.000 0.454 136 E N 1.508 121.675 120.200 -0.054 0.000 2.331 136 E HA 0.143 4.496 4.350 0.004 0.000 0.272 136 E C -0.564 176.007 176.600 -0.049 0.000 1.036 136 E CA -0.851 55.531 56.400 -0.030 0.000 0.864 136 E CB 1.007 30.687 29.700 -0.034 0.000 1.035 136 E HN 0.299 nan 8.360 nan 0.000 0.408 137 M N 3.202 122.791 119.600 -0.018 0.000 2.233 137 M HA 0.165 4.648 4.480 0.004 0.000 0.350 137 M C -0.066 176.199 176.300 -0.057 0.000 1.176 137 M CA 0.801 56.086 55.300 -0.026 0.000 1.150 137 M CB 0.995 33.600 32.600 0.009 0.000 1.530 137 M HN 0.843 nan 8.290 nan 0.000 0.459 138 E N 1.548 121.694 120.200 -0.089 0.000 0.484 138 E HA 0.292 4.644 4.350 0.004 0.000 0.139 138 E C -1.340 175.177 176.600 -0.137 0.000 2.497 138 E CA 0.145 56.485 56.400 -0.101 0.000 1.473 138 E CB 0.038 29.688 29.700 -0.083 0.000 0.561 138 E HN 0.472 nan 8.360 nan 0.000 0.886 139 K N -0.291 120.032 120.400 -0.128 0.000 2.234 139 K HA 0.596 4.919 4.320 0.004 0.000 0.282 139 K C 1.059 177.568 176.600 -0.152 0.000 1.039 139 K CA 1.609 57.808 56.287 -0.148 0.000 0.928 139 K CB -1.005 31.420 32.500 -0.124 0.000 1.039 139 K HN 1.405 nan 8.250 nan 0.000 0.470 140 H N -1.350 117.613 119.070 -0.179 0.000 5.477 140 H HA -0.299 4.260 4.556 0.004 0.000 0.073 140 H C 1.058 176.289 175.328 -0.162 0.000 0.512 140 H CA 3.884 59.830 56.048 -0.170 0.000 1.078 140 H CB -2.009 27.657 29.762 -0.159 0.000 0.607 140 H HN 2.391 nan 8.280 nan 0.000 0.665 168 K N -1.890 118.509 120.400 -0.002 0.000 2.894 168 K HA 0.985 5.308 4.320 0.004 0.000 0.293 168 K C 0.003 176.602 176.600 -0.001 0.000 1.091 168 K CA 0.403 56.690 56.287 -0.001 0.000 0.865 168 K CB 0.313 32.813 32.500 -0.001 0.000 1.441 168 K HN 1.677 nan 8.250 nan 0.000 0.361 169 A N -0.774 122.045 122.820 -0.001 0.000 1.630 169 A HA 0.871 5.193 4.320 0.004 0.000 0.137 169 A C 1.320 178.904 177.584 0.000 0.000 1.545 169 A CA 2.340 54.376 52.037 -0.000 0.000 2.738 169 A CB -0.922 18.077 19.000 -0.001 0.000 2.874 169 A HN 2.776 nan 8.150 nan 0.000 1.311 170 K N -1.007 119.393 120.400 0.000 0.000 3.343 170 K HA 0.358 4.680 4.320 0.004 0.000 0.280 170 K C 1.654 178.255 176.600 0.001 0.000 1.330 170 K CA 1.554 57.842 56.287 0.001 0.000 0.824 170 K CB -2.866 29.634 32.500 0.001 0.000 1.603 170 K HN 2.720 nan 8.250 nan 0.000 0.518 171 G N -1.441 107.360 108.800 0.001 0.000 2.321 171 G HA2 0.302 4.265 3.960 0.004 0.000 0.287 171 G HA3 0.302 4.265 3.960 0.004 0.000 0.287 171 G C 0.672 175.574 174.900 0.004 0.000 1.018 171 G CA 1.696 46.797 45.100 0.002 0.000 0.855 171 G HN 2.818 nan 8.290 nan 0.000 0.507 172 A N -2.166 120.656 122.820 0.003 0.000 6.204 172 A HA -0.164 4.159 4.320 0.004 0.000 0.272 172 A C 1.309 178.895 177.584 0.004 0.000 2.040 172 A CA 1.407 53.447 52.037 0.005 0.000 0.717 172 A CB -1.072 17.933 19.000 0.008 0.000 1.126 172 A HN 1.254 nan 8.150 nan 0.000 0.378 173 L N -1.674 119.552 121.223 0.005 0.000 2.292 173 L HA 0.293 4.636 4.340 0.004 0.000 0.196 173 L C 1.564 178.437 176.870 0.004 0.000 1.246 173 L CA 1.210 56.052 54.840 0.003 0.000 0.864 173 L CB -0.656 41.404 42.059 0.002 0.000 1.044 173 L HN 0.816 nan 8.230 nan 0.000 0.504 174 M N -0.464 119.139 119.600 0.005 0.000 2.409 174 M HA 0.257 4.739 4.480 0.004 0.000 0.329 174 M C -0.468 175.840 176.300 0.013 0.000 1.180 174 M CA -0.562 54.742 55.300 0.005 0.000 1.053 174 M CB 2.067 34.668 32.600 0.001 0.000 1.586 174 M HN -0.161 nan 8.290 nan 0.000 0.461 175 V N 2.352 122.274 119.914 0.013 0.000 2.488 175 V HA 0.324 4.446 4.120 0.004 0.000 0.277 175 V C 0.432 176.549 176.094 0.038 0.000 1.046 175 V CA -0.628 61.686 62.300 0.025 0.000 0.986 175 V CB 0.764 32.600 31.823 0.021 0.000 0.989 175 V HN 0.943 nan 8.190 nan 0.000 0.475 176 A N 4.015 126.870 122.820 0.058 0.000 2.388 176 A HA 0.325 4.647 4.320 0.004 0.000 0.257 176 A C 0.170 177.826 177.584 0.120 0.000 1.095 176 A CA -0.339 51.750 52.037 0.088 0.000 0.791 176 A CB 0.244 19.301 19.000 0.095 0.000 1.029 176 A HN 0.828 nan 8.150 nan 0.000 0.489 177 D N 2.543 123.041 120.400 0.163 0.000 2.295 177 D HA 0.254 4.897 4.640 0.004 0.000 0.248 177 D C -1.730 174.757 176.300 0.310 0.000 1.154 177 D CA -1.671 52.464 54.000 0.225 0.000 0.857 177 D CB 1.358 42.252 40.800 0.156 0.000 1.117 177 D HN 0.250 nan 8.370 nan 0.000 0.468 178 P HA 0.024 nan 4.420 nan 0.000 0.255 178 P C -0.159 177.073 177.300 -0.112 0.000 1.248 178 P CA 0.120 63.259 63.100 0.065 0.000 0.807 178 P CB -0.077 31.734 31.700 0.185 0.000 1.150 179 H N 1.050 120.110 119.070 -0.018 0.000 3.262 179 H HA 0.135 4.695 4.556 0.007 0.000 0.270 179 H C 1.756 176.713 175.328 -0.618 0.000 1.431 179 H CA -0.089 55.580 56.048 -0.631 0.000 1.237 179 H CB -1.014 28.448 29.762 -0.500 0.000 1.443 179 H HN 0.247 nan 8.280 nan 0.000 0.609 180 I N -2.564 117.730 120.570 -0.459 0.000 3.111 180 I HA -0.046 4.127 4.170 0.004 0.000 0.272 180 I C 1.390 177.433 176.117 -0.124 0.000 1.268 180 I CA 0.135 61.103 61.300 -0.553 0.000 1.467 180 I CB -0.281 37.431 38.000 -0.481 0.000 1.087 180 I HN 0.369 nan 8.210 nan 0.000 0.467 181 W N 1.354 122.671 121.300 0.029 0.000 2.937 181 W HA 0.288 4.947 4.660 -0.002 0.000 0.245 181 W C 0.908 177.740 176.519 0.522 0.000 1.306 181 W CA -0.011 57.486 57.345 0.254 0.000 1.470 181 W CB -0.796 28.795 29.460 0.218 0.000 1.132 181 W HN 0.004 nan 8.180 nan 0.000 0.675 182 L N 1.547 122.805 121.223 0.059 0.000 2.700 182 L HA 0.218 4.560 4.340 0.004 0.000 0.234 182 L C 0.918 178.065 176.870 0.462 0.000 1.156 182 L CA -0.042 54.953 54.840 0.258 0.000 0.946 182 L CB -0.122 41.832 42.059 -0.176 0.000 1.216 182 L HN -0.018 nan 8.230 nan 0.000 0.493 183 S N -0.100 115.836 115.700 0.394 0.000 2.498 183 S HA 0.372 4.845 4.470 0.004 0.000 0.324 183 S C -1.834 172.975 174.600 0.349 0.000 1.071 183 S CA -1.462 56.944 58.200 0.343 0.000 1.113 183 S CB 1.344 64.652 63.200 0.179 0.000 0.976 183 S HN -0.128 nan 8.310 nan 0.000 0.462 184 P HA -0.073 nan 4.420 nan 0.000 0.216 184 P C 1.359 178.738 177.300 0.132 0.000 1.150 184 P CA 1.253 64.577 63.100 0.373 0.000 0.837 184 P CB 0.059 31.966 31.700 0.345 0.000 0.786 185 T N -0.465 114.136 114.554 0.078 0.000 2.746 185 T HA -0.107 4.245 4.350 0.004 0.000 0.267 185 T C 1.584 176.264 174.700 -0.033 0.000 1.039 185 T CA 1.030 63.129 62.100 -0.001 0.000 1.142 185 T CB -0.767 68.086 68.868 -0.025 0.000 0.866 185 T HN -0.047 nan 8.240 nan 0.000 0.444 186 L N 0.906 122.116 121.223 -0.022 0.000 2.156 186 L HA 0.061 4.403 4.340 0.004 0.000 0.208 186 L C 2.455 179.252 176.870 -0.121 0.000 1.095 186 L CA 0.994 55.791 54.840 -0.072 0.000 0.770 186 L CB -0.896 41.099 42.059 -0.107 0.000 0.914 186 L HN 0.131 nan 8.230 nan 0.000 0.439 187 V N -0.775 119.058 119.914 -0.135 0.000 2.626 187 V HA -0.256 3.866 4.120 0.004 0.000 0.252 187 V C 2.385 178.256 176.094 -0.372 0.000 1.067 187 V CA 1.183 63.269 62.300 -0.356 0.000 1.081 187 V CB -0.551 30.945 31.823 -0.546 0.000 0.686 187 V HN 0.456 nan 8.190 nan 0.000 0.468 188 K N -0.075 120.168 120.400 -0.261 0.000 2.103 188 K HA -0.166 4.156 4.320 0.004 0.000 0.207 188 K C 2.370 178.864 176.600 -0.176 0.000 1.048 188 K CA 1.385 57.524 56.287 -0.246 0.000 0.930 188 K CB -0.213 32.190 32.500 -0.162 0.000 0.716 188 K HN 0.432 nan 8.250 nan 0.000 0.444 189 R N 0.870 121.287 120.500 -0.138 0.000 2.073 189 R HA -0.091 4.251 4.340 0.004 0.000 0.229 189 R C 2.426 178.665 176.300 -0.101 0.000 1.120 189 R CA 1.218 57.258 56.100 -0.099 0.000 0.967 189 R CB -0.164 30.091 30.300 -0.076 0.000 0.862 189 R HN 0.274 nan 8.270 nan 0.000 0.436 190 Q N 0.397 120.117 119.800 -0.133 0.000 2.030 190 Q HA -0.166 4.176 4.340 0.004 0.000 0.204 190 Q C 2.238 178.175 176.000 -0.104 0.000 0.986 190 Q CA 1.925 57.660 55.803 -0.114 0.000 0.843 190 Q CB -0.259 28.388 28.738 -0.152 0.000 0.904 190 Q HN 0.358 nan 8.270 nan 0.000 0.420 191 A N 0.371 123.095 122.820 -0.160 0.000 1.940 191 A HA -0.211 4.112 4.320 0.004 0.000 0.219 191 A C 2.247 179.816 177.584 -0.025 0.000 1.176 191 A CA 1.976 53.977 52.037 -0.059 0.000 0.631 191 A CB -0.951 18.028 19.000 -0.036 0.000 0.814 191 A HN 0.358 nan 8.150 nan 0.000 0.446 192 T N -0.350 114.174 114.554 -0.050 0.000 2.746 192 T HA -0.112 4.240 4.350 0.004 0.000 0.267 192 T C 2.015 176.699 174.700 -0.026 0.000 1.039 192 T CA 1.931 64.013 62.100 -0.029 0.000 1.142 192 T CB -0.496 68.349 68.868 -0.038 0.000 0.866 192 T HN 0.569 nan 8.240 nan 0.000 0.444 193 T N 2.038 116.572 114.554 -0.034 0.000 2.737 193 T HA 0.052 4.404 4.350 0.004 0.000 0.265 193 T C 1.988 176.668 174.700 -0.034 0.000 1.038 193 T CA 0.873 62.956 62.100 -0.029 0.000 1.144 193 T CB -0.372 68.481 68.868 -0.025 0.000 0.866 193 T HN 0.308 nan 8.240 nan 0.000 0.434 194 I N 1.315 121.866 120.570 -0.032 0.000 2.179 194 I HA -0.180 3.992 4.170 0.004 0.000 0.242 194 I C 2.931 178.995 176.117 -0.087 0.000 1.088 194 I CA 1.099 62.373 61.300 -0.044 0.000 1.357 194 I CB -0.520 37.472 38.000 -0.014 0.000 1.051 194 I HN 0.187 nan 8.210 nan 0.000 0.409 195 A N 1.005 123.790 122.820 -0.057 0.000 1.873 195 A HA -0.309 4.013 4.320 0.004 0.000 0.218 195 A C 2.408 179.928 177.584 -0.107 0.000 1.193 195 A CA 2.306 54.300 52.037 -0.071 0.000 0.629 195 A CB -0.703 18.311 19.000 0.025 0.000 0.826 195 A HN 0.409 nan 8.150 nan 0.000 0.447 196 K N -0.481 119.885 120.400 -0.056 0.000 2.032 196 K HA -0.219 4.103 4.320 0.004 0.000 0.209 196 K C 1.808 178.363 176.600 -0.076 0.000 1.048 196 K CA 1.785 58.045 56.287 -0.045 0.000 0.927 196 K CB -0.232 32.253 32.500 -0.025 0.000 0.712 196 K HN 0.505 nan 8.250 nan 0.000 0.441 197 E N 0.823 120.972 120.200 -0.086 0.000 2.150 197 E HA -0.153 4.199 4.350 0.004 0.000 0.193 197 E C 2.212 178.723 176.600 -0.149 0.000 0.985 197 E CA 0.864 57.212 56.400 -0.087 0.000 0.814 197 E CB -0.100 29.564 29.700 -0.060 0.000 0.752 197 E HN 0.419 nan 8.360 nan 0.000 0.466 198 L N 0.527 121.588 121.223 -0.268 0.000 2.093 198 L HA -0.116 4.227 4.340 0.004 0.000 0.208 198 L C 2.537 179.135 176.870 -0.453 0.000 1.085 198 L CA 0.989 55.553 54.840 -0.459 0.000 0.755 198 L CB -0.491 41.047 42.059 -0.868 0.000 0.904 198 L HN 0.061 nan 8.230 nan 0.000 0.435 199 A N -0.645 121.972 122.820 -0.337 0.000 2.015 199 A HA -0.147 4.176 4.320 0.004 0.000 0.219 199 A C 2.170 179.753 177.584 -0.003 0.000 1.163 199 A CA 1.114 53.125 52.037 -0.043 0.000 0.646 199 A CB -0.212 18.833 19.000 0.074 0.000 0.806 199 A HN 0.288 nan 8.150 nan 0.000 0.448 200 E N -0.181 119.995 120.200 -0.041 0.000 2.072 200 E HA -0.110 4.242 4.350 0.004 0.000 0.191 200 E C 1.799 178.393 176.600 -0.009 0.000 0.985 200 E CA 0.871 57.262 56.400 -0.015 0.000 0.801 200 E CB -0.336 29.351 29.700 -0.022 0.000 0.750 200 E HN 0.486 nan 8.360 nan 0.000 0.452 201 L N 0.619 121.823 121.223 -0.032 0.000 2.156 201 L HA -0.060 4.282 4.340 0.004 0.000 0.208 201 L C 0.898 177.781 176.870 0.022 0.000 1.095 201 L CA 1.171 56.004 54.840 -0.012 0.000 0.770 201 L CB -0.244 41.796 42.059 -0.032 0.000 0.914 201 L HN -0.029 nan 8.230 nan 0.000 0.439 202 D N -1.609 118.823 120.400 0.053 0.000 2.613 202 D HA 0.203 4.845 4.640 0.004 0.000 0.312 202 D C -1.903 174.497 176.300 0.167 0.000 1.202 202 D CA -1.859 52.218 54.000 0.129 0.000 0.825 202 D CB 0.786 41.719 40.800 0.221 0.000 1.113 202 D HN -0.098 nan 8.370 nan 0.000 0.502 203 P HA -0.129 nan 4.420 nan 0.000 0.217 203 P C 0.881 178.226 177.300 0.075 0.000 1.151 203 P CA 0.942 64.092 63.100 0.082 0.000 0.849 203 P CB 0.368 32.097 31.700 0.048 0.000 0.787 204 D N -1.173 119.262 120.400 0.059 0.000 2.182 204 D HA -0.115 4.528 4.640 0.004 0.000 0.201 204 D C 0.981 177.289 176.300 0.013 0.000 0.986 204 D CA 1.040 55.058 54.000 0.031 0.000 0.847 204 D CB -0.607 40.206 40.800 0.021 0.000 0.942 204 D HN 0.235 nan 8.370 nan 0.000 0.467 205 N N 0.146 118.864 118.700 0.029 0.000 2.273 205 N HA 0.038 4.780 4.740 0.004 0.000 0.231 205 N C 1.384 176.846 175.510 -0.080 0.000 1.134 205 N CA -0.127 52.864 53.050 -0.099 0.000 0.856 205 N CB 0.760 39.087 38.487 -0.267 0.000 1.068 205 N HN 0.205 nan 8.380 nan 0.000 0.510 206 R N 1.227 121.784 120.500 0.095 0.000 2.103 206 R HA -0.138 4.205 4.340 0.004 0.000 0.242 206 R C 0.611 176.959 176.300 0.080 0.000 1.142 206 R CA 1.662 57.863 56.100 0.168 0.000 0.960 206 R CB 0.126 30.493 30.300 0.111 0.000 0.858 206 R HN 0.053 nan 8.270 nan 0.000 0.439 207 D N -0.056 120.349 120.400 0.009 0.000 2.178 207 D HA -0.182 4.460 4.640 0.004 0.000 0.201 207 D C 1.872 178.147 176.300 -0.041 0.000 0.980 207 D CA 1.129 55.125 54.000 -0.006 0.000 0.842 207 D CB -0.128 40.662 40.800 -0.016 0.000 0.948 207 D HN 0.300 nan 8.370 nan 0.000 0.472 208 Q N -0.206 119.515 119.800 -0.131 0.000 2.083 208 Q HA -0.121 4.221 4.340 0.004 0.000 0.198 208 Q C 1.895 177.791 176.000 -0.172 0.000 0.969 208 Q CA 1.234 56.921 55.803 -0.194 0.000 0.838 208 Q CB -0.390 28.160 28.738 -0.313 0.000 0.900 208 Q HN 0.435 nan 8.270 nan 0.000 0.436 209 Y N 0.607 120.907 120.300 0.000 0.000 2.181 209 Y HA -0.181 4.376 4.550 0.012 0.000 0.288 209 Y C 2.261 178.168 175.900 0.011 0.000 1.146 209 Y CA 1.234 59.336 58.100 0.003 0.000 1.164 209 Y CB 0.030 38.492 38.460 0.003 0.000 0.982 209 Y HN 0.173 nan 8.280 nan 0.000 0.515 210 E N 0.229 120.524 120.200 0.158 0.000 2.085 210 E HA -0.251 4.101 4.350 0.004 0.000 0.194 210 E C 2.433 179.074 176.600 0.068 0.000 0.994 210 E CA 1.209 57.667 56.400 0.096 0.000 0.801 210 E CB -0.463 29.277 29.700 0.067 0.000 0.743 210 E HN 0.507 nan 8.360 nan 0.000 0.453 211 A N 2.037 124.882 122.820 0.041 0.000 1.898 211 A HA -0.185 4.138 4.320 0.004 0.000 0.216 211 A C 1.936 179.547 177.584 0.045 0.000 1.181 211 A CA 1.451 53.505 52.037 0.029 0.000 0.620 211 A CB -0.415 18.586 19.000 0.003 0.000 0.819 211 A HN 0.135 nan 8.150 nan 0.000 0.442 212 N N 0.154 118.882 118.700 0.047 0.000 2.142 212 N HA -0.101 4.641 4.740 0.004 0.000 0.186 212 N C 1.727 177.307 175.510 0.117 0.000 1.023 212 N CA 1.119 54.205 53.050 0.060 0.000 0.852 212 N CB -0.560 37.956 38.487 0.048 0.000 0.998 212 N HN 0.498 nan 8.380 nan 0.000 0.424 213 L N 0.870 122.172 121.223 0.131 0.000 1.989 213 L HA -0.165 4.178 4.340 0.004 0.000 0.211 213 L C 2.060 179.008 176.870 0.131 0.000 1.071 213 L CA 1.672 56.604 54.840 0.152 0.000 0.749 213 L CB -0.560 41.563 42.059 0.107 0.000 0.890 213 L HN 0.126 nan 8.230 nan 0.000 0.431 214 A N -0.340 122.532 122.820 0.087 0.000 1.940 214 A HA -0.196 4.126 4.320 0.004 0.000 0.219 214 A C 2.410 180.043 177.584 0.082 0.000 1.176 214 A CA 1.778 53.852 52.037 0.063 0.000 0.631 214 A CB -0.751 18.276 19.000 0.045 0.000 0.814 214 A HN 0.612 nan 8.150 nan 0.000 0.446 215 A N -1.230 121.652 122.820 0.104 0.000 1.902 215 A HA -0.076 4.246 4.320 0.004 0.000 0.217 215 A C 2.144 179.849 177.584 0.201 0.000 1.181 215 A CA 1.427 53.536 52.037 0.120 0.000 0.623 215 A CB -0.737 18.321 19.000 0.098 0.000 0.818 215 A HN 0.680 nan 8.150 nan 0.000 0.443 216 F N 0.506 120.475 119.950 0.031 0.000 2.134 216 F HA -0.151 4.377 4.527 0.001 0.000 0.299 216 F C 1.927 177.757 175.800 0.051 0.000 1.097 216 F CA 1.136 59.163 58.000 0.045 0.000 1.264 216 F CB -0.053 38.957 39.000 0.018 0.000 1.001 216 F HN 0.137 nan 8.300 nan 0.000 0.479 217 L N 0.199 121.407 121.223 -0.025 0.000 2.079 217 L HA -0.247 4.096 4.340 0.004 0.000 0.210 217 L C 2.837 179.676 176.870 -0.051 0.000 1.081 217 L CA 1.095 55.855 54.840 -0.134 0.000 0.752 217 L CB -1.162 40.854 42.059 -0.072 0.000 0.896 217 L HN 0.229 nan 8.230 nan 0.000 0.433 218 A N -0.147 122.688 122.820 0.025 0.000 1.930 218 A HA -0.188 4.134 4.320 0.004 0.000 0.217 218 A C 2.168 179.795 177.584 0.072 0.000 1.175 218 A CA 1.409 53.472 52.037 0.045 0.000 0.627 218 A CB -0.329 18.705 19.000 0.058 0.000 0.815 218 A HN 0.452 nan 8.150 nan 0.000 0.443 219 E N -0.190 120.085 120.200 0.126 0.000 2.106 219 E HA -0.107 4.245 4.350 0.004 0.000 0.192 219 E C 1.882 178.576 176.600 0.156 0.000 0.984 219 E CA 0.957 57.472 56.400 0.191 0.000 0.806 219 E CB -0.251 29.667 29.700 0.364 0.000 0.750 219 E HN 0.622 nan 8.360 nan 0.000 0.458 220 L N 0.803 122.049 121.223 0.038 0.000 2.093 220 L HA -0.178 4.164 4.340 0.004 0.000 0.208 220 L C 2.579 179.477 176.870 0.048 0.000 1.085 220 L CA 0.918 55.765 54.840 0.013 0.000 0.755 220 L CB -0.206 41.718 42.059 -0.226 0.000 0.904 220 L HN 0.093 nan 8.230 nan 0.000 0.435 221 E N 0.714 120.926 120.200 0.021 0.000 2.077 221 E HA -0.206 4.147 4.350 0.004 0.000 0.193 221 E C 2.271 178.903 176.600 0.053 0.000 0.989 221 E CA 1.472 57.890 56.400 0.031 0.000 0.800 221 E CB 0.028 29.739 29.700 0.018 0.000 0.746 221 E HN 0.221 nan 8.360 nan 0.000 0.452 222 R N -0.414 120.124 120.500 0.064 0.000 2.075 222 R HA -0.086 4.256 4.340 0.004 0.000 0.232 222 R C 2.442 178.783 176.300 0.069 0.000 1.126 222 R CA 1.211 57.350 56.100 0.064 0.000 0.963 222 R CB -0.539 29.804 30.300 0.072 0.000 0.858 222 R HN 0.242 nan 8.270 nan 0.000 0.435 223 L N 1.649 122.929 121.223 0.097 0.000 2.046 223 L HA -0.192 4.150 4.340 0.004 0.000 0.208 223 L C 1.826 178.739 176.870 0.072 0.000 1.077 223 L CA 1.902 56.794 54.840 0.087 0.000 0.747 223 L CB -0.735 41.409 42.059 0.142 0.000 0.896 223 L HN 0.078 nan 8.230 nan 0.000 0.432 224 N N -0.768 118.000 118.700 0.114 0.000 2.104 224 N HA -0.249 4.494 4.740 0.004 0.000 0.190 224 N C 1.895 177.477 175.510 0.120 0.000 1.024 224 N CA 1.887 55.035 53.050 0.164 0.000 0.853 224 N CB -0.135 38.441 38.487 0.149 0.000 1.008 224 N HN 0.560 nan 8.380 nan 0.000 0.424 225 Q N -0.106 119.737 119.800 0.070 0.000 2.084 225 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 225 Q C 1.919 177.921 176.000 0.003 0.000 0.978 225 Q CA 1.224 57.052 55.803 0.042 0.000 0.844 225 Q CB -0.122 28.635 28.738 0.032 0.000 0.898 225 Q HN 0.529 nan 8.270 nan 0.000 0.426 226 E N 0.519 120.713 120.200 -0.009 0.000 2.058 226 E HA -0.207 4.146 4.350 0.004 0.000 0.194 226 E C 2.095 178.628 176.600 -0.112 0.000 0.997 226 E CA 1.039 57.413 56.400 -0.043 0.000 0.801 226 E CB -0.121 29.561 29.700 -0.031 0.000 0.746 226 E HN 0.344 nan 8.360 nan 0.000 0.450 227 L N 0.013 121.127 121.223 -0.181 0.000 2.046 227 L HA -0.122 4.221 4.340 0.004 0.000 0.208 227 L C 2.622 179.204 176.870 -0.481 0.000 1.077 227 L CA 1.213 55.805 54.840 -0.413 0.000 0.747 227 L CB -0.747 40.902 42.059 -0.683 0.000 0.896 227 L HN 0.236 nan 8.230 nan 0.000 0.432 228 G N -0.923 107.712 108.800 -0.275 0.000 2.442 228 G HA2 -0.273 3.690 3.960 0.004 0.000 0.219 228 G HA3 -0.273 3.690 3.960 0.004 0.000 0.219 228 G C 1.522 176.378 174.900 -0.073 0.000 1.141 228 G CA 0.425 45.489 45.100 -0.061 0.000 0.763 228 G HN 0.371 nan 8.290 nan 0.000 0.554 229 Q N -0.528 119.229 119.800 -0.073 0.000 2.084 229 Q HA -0.038 4.304 4.340 0.004 0.000 0.202 229 Q C 2.601 178.557 176.000 -0.074 0.000 0.978 229 Q CA 0.858 56.629 55.803 -0.055 0.000 0.844 229 Q CB -0.115 28.598 28.738 -0.042 0.000 0.898 229 Q HN 0.390 nan 8.270 nan 0.000 0.426 230 I N 0.076 120.578 120.570 -0.113 0.000 2.315 230 I HA -0.191 3.982 4.170 0.004 0.000 0.248 230 I C 1.792 177.838 176.117 -0.118 0.000 1.117 230 I CA 1.077 62.308 61.300 -0.114 0.000 1.404 230 I CB -0.607 37.309 38.000 -0.141 0.000 1.071 230 I HN 0.265 nan 8.210 nan 0.000 0.419 231 L N -0.179 120.950 121.223 -0.156 0.000 2.416 231 L HA 0.040 4.383 4.340 0.004 0.000 0.216 231 L C 2.325 179.158 176.870 -0.062 0.000 1.098 231 L CA 0.940 55.702 54.840 -0.131 0.000 0.840 231 L CB -1.189 40.748 42.059 -0.203 0.000 0.981 231 L HN 0.185 nan 8.230 nan 0.000 0.462 232 Q N 0.229 120.003 119.800 -0.043 0.000 2.119 232 Q HA -0.038 4.304 4.340 0.004 0.000 0.201 232 Q C -0.463 175.529 176.000 -0.014 0.000 0.972 232 Q CA 1.321 57.115 55.803 -0.015 0.000 0.847 232 Q CB -1.198 27.538 28.738 -0.003 0.000 0.903 232 Q HN 0.419 nan 8.270 nan 0.000 0.433 233 P HA 0.044 nan 4.420 nan 0.000 0.249 233 P C -0.266 177.028 177.300 -0.010 0.000 1.229 233 P CA 0.059 63.151 63.100 -0.013 0.000 0.788 233 P CB 0.007 31.698 31.700 -0.015 0.000 1.072 234 L N 2.854 124.069 121.223 -0.013 0.000 2.513 234 L HA 0.085 4.428 4.340 0.004 0.000 0.272 234 L C -0.408 176.465 176.870 0.005 0.000 1.187 234 L CA -1.242 53.594 54.840 -0.006 0.000 0.895 234 L CB -0.125 41.927 42.059 -0.010 0.000 1.147 234 L HN -0.078 nan 8.230 nan 0.000 0.483 235 P HA -0.156 nan 4.420 nan 0.000 0.219 235 P C 0.301 177.613 177.300 0.021 0.000 1.150 235 P CA 0.837 63.944 63.100 0.012 0.000 0.814 235 P CB 0.312 32.018 31.700 0.010 0.000 0.787 236 Q N 0.280 120.097 119.800 0.029 0.000 2.303 236 Q HA 0.180 4.522 4.340 0.004 0.000 0.257 236 Q C 0.741 176.778 176.000 0.062 0.000 0.941 236 Q CA -0.105 55.725 55.803 0.047 0.000 0.931 236 Q CB 0.744 29.516 28.738 0.056 0.000 1.215 236 Q HN -0.158 nan 8.270 nan 0.000 0.437 237 R N 2.639 123.181 120.500 0.070 0.000 2.308 237 R HA 0.244 4.587 4.340 0.004 0.000 0.202 237 R C -0.260 176.139 176.300 0.164 0.000 0.898 237 R CA 0.227 56.383 56.100 0.093 0.000 1.046 237 R CB 0.241 30.579 30.300 0.063 0.000 1.026 237 R HN 0.480 nan 8.270 nan 0.000 0.512 238 K N 1.104 121.594 120.400 0.151 0.000 2.118 238 K HA 0.401 4.724 4.320 0.004 0.000 0.267 238 K C -0.476 176.307 176.600 0.306 0.000 0.991 238 K CA -0.428 55.955 56.287 0.160 0.000 0.916 238 K CB 1.068 33.609 32.500 0.070 0.000 1.041 238 K HN -0.104 nan 8.250 nan 0.000 0.455 239 F N -0.615 119.368 119.950 0.056 0.000 2.608 239 F HA 0.514 5.042 4.527 0.003 0.000 0.309 239 F C -1.340 174.536 175.800 0.127 0.000 1.103 239 F CA -1.552 56.520 58.000 0.121 0.000 0.954 239 F CB 0.716 39.752 39.000 0.060 0.000 1.267 239 F HN 0.063 nan 8.300 nan 0.000 0.444 240 I N 4.276 125.012 120.570 0.277 0.000 2.359 240 I HA 0.660 4.833 4.170 0.004 0.000 0.294 240 I C -0.116 176.180 176.117 0.299 0.000 0.987 240 I CA -1.477 59.898 61.300 0.125 0.000 1.225 240 I CB 1.433 39.496 38.000 0.106 0.000 1.366 240 I HN 0.704 nan 8.210 nan 0.000 0.466 241 V N 2.936 122.949 119.914 0.165 0.000 3.007 241 V HA 0.509 4.632 4.120 0.004 0.000 0.311 241 V C 0.443 176.655 176.094 0.196 0.000 1.120 241 V CA -0.699 61.777 62.300 0.294 0.000 0.980 241 V CB 1.948 33.962 31.823 0.320 0.000 1.033 241 V HN 0.604 nan 8.190 nan 0.000 0.429 242 F N 1.625 121.669 119.950 0.156 0.000 2.022 242 F HA 0.179 4.709 4.527 0.004 0.000 0.293 242 F C 1.172 176.969 175.800 -0.006 0.000 1.142 242 F CA 1.994 60.037 58.000 0.072 0.000 1.177 242 F CB -0.233 38.822 39.000 0.090 0.000 0.982 242 F HN 0.857 nan 8.300 nan 0.000 0.473 243 H N 2.511 121.450 119.070 -0.218 0.000 2.489 243 H HA 0.307 4.865 4.556 0.003 0.000 0.322 243 H C -2.438 172.762 175.328 -0.212 0.000 1.091 243 H CA -3.070 52.698 56.048 -0.467 0.000 1.291 243 H CB 1.055 30.376 29.762 -0.736 0.000 1.436 243 H HN -0.102 nan 8.280 nan 0.000 0.480 244 P HA 0.040 nan 4.420 nan 0.000 0.244 244 P C -0.251 176.577 177.300 -0.788 0.000 1.769 244 P CA -0.072 62.709 63.100 -0.531 0.000 1.102 244 P CB -0.073 31.368 31.700 -0.432 0.000 1.937 245 S N -0.614 114.607 115.700 -0.799 0.000 2.540 245 S HA 0.094 4.567 4.470 0.004 0.000 0.218 245 S C 0.539 174.500 174.600 -1.066 0.000 0.977 245 S CA -0.469 56.918 58.200 -1.356 0.000 0.918 245 S CB -0.475 62.160 63.200 -0.941 0.000 0.806 245 S HN 0.303 nan 8.310 nan 0.000 0.496 246 W N 1.446 122.630 121.300 -0.193 0.000 3.223 246 W HA 0.668 5.333 4.660 0.008 0.000 0.389 246 W C 1.946 178.524 176.519 0.099 0.000 1.118 246 W CA -0.280 57.085 57.345 0.033 0.000 1.902 246 W CB -0.086 29.509 29.460 0.225 0.000 1.094 246 W HN 0.349 nan 8.180 nan 0.000 0.666 247 A N -0.082 122.761 122.820 0.038 0.000 1.908 247 A HA -0.229 4.093 4.320 0.004 0.000 0.218 247 A C 1.516 179.058 177.584 -0.070 0.000 1.181 247 A CA 1.556 53.546 52.037 -0.078 0.000 0.627 247 A CB -0.907 17.918 19.000 -0.293 0.000 0.818 247 A HN 0.411 nan 8.150 nan 0.000 0.445 248 Y N -1.925 118.420 120.300 0.075 0.000 2.220 248 Y HA -0.095 4.459 4.550 0.007 0.000 0.291 248 Y C 2.151 178.127 175.900 0.127 0.000 1.129 248 Y CA 1.363 59.501 58.100 0.064 0.000 1.161 248 Y CB -0.676 37.803 38.460 0.031 0.000 0.997 248 Y HN 0.408 nan 8.280 nan 0.000 0.522 249 F N 0.580 120.688 119.950 0.263 0.000 2.095 249 F HA -0.241 4.287 4.527 0.002 0.000 0.298 249 F C 2.341 178.294 175.800 0.255 0.000 1.104 249 F CA 1.437 59.622 58.000 0.308 0.000 1.232 249 F CB -0.622 38.671 39.000 0.487 0.000 0.987 249 F HN -0.022 nan 8.300 nan 0.000 0.475 250 A N 0.591 123.658 122.820 0.412 0.000 1.933 250 A HA -0.216 4.106 4.320 0.004 0.000 0.218 250 A C 2.328 179.929 177.584 0.029 0.000 1.175 250 A CA 1.763 53.950 52.037 0.251 0.000 0.628 250 A CB -0.901 18.299 19.000 0.334 0.000 0.814 250 A HN 0.535 nan 8.150 nan 0.000 0.444 251 R N -0.231 120.260 120.500 -0.016 0.000 2.081 251 R HA -0.164 4.179 4.340 0.004 0.000 0.235 251 R C 1.267 177.461 176.300 -0.176 0.000 1.131 251 R CA 1.924 57.974 56.100 -0.083 0.000 0.960 251 R CB -0.412 29.838 30.300 -0.084 0.000 0.856 251 R HN 0.372 nan 8.270 nan 0.000 0.436 252 D N -0.351 119.865 120.400 -0.306 0.000 2.144 252 D HA -0.160 4.483 4.640 0.004 0.000 0.199 252 D C 0.622 176.409 176.300 -0.854 0.000 0.984 252 D CA 1.313 54.930 54.000 -0.638 0.000 0.834 252 D CB -0.024 40.159 40.800 -1.028 0.000 0.955 252 D HN 0.397 nan 8.370 nan 0.000 0.465 253 Y N -0.320 119.844 120.300 -0.227 0.000 2.636 253 Y HA 0.226 4.778 4.550 0.005 0.000 0.260 253 Y C -0.126 175.689 175.900 -0.143 0.000 1.177 253 Y CA -0.722 57.238 58.100 -0.233 0.000 1.209 253 Y CB -0.819 37.390 38.460 -0.419 0.000 1.166 253 Y HN -0.165 nan 8.280 nan 0.000 0.531 254 N N 0.457 119.131 118.700 -0.042 0.000 2.738 254 N HA -0.193 4.549 4.740 0.004 0.000 0.249 254 N C -1.189 174.343 175.510 0.037 0.000 1.047 254 N CA 0.402 53.448 53.050 -0.007 0.000 0.707 254 N CB -1.373 37.111 38.487 -0.003 0.000 0.937 254 N HN 0.291 nan 8.380 nan 0.000 0.545 255 L N -0.843 120.427 121.223 0.077 0.000 2.286 255 L HA 0.796 5.139 4.340 0.004 0.000 0.265 255 L C 0.200 177.159 176.870 0.148 0.000 1.012 255 L CA -1.252 53.689 54.840 0.167 0.000 0.818 255 L CB 1.660 43.907 42.059 0.313 0.000 1.337 255 L HN -0.159 nan 8.230 nan 0.000 0.438 256 V N 1.036 121.036 119.914 0.142 0.000 2.376 256 V HA 0.228 4.351 4.120 0.004 0.000 0.287 256 V C -0.269 175.699 176.094 -0.210 0.000 1.015 256 V CA -0.525 61.772 62.300 -0.006 0.000 0.834 256 V CB 1.372 33.185 31.823 -0.016 0.000 1.001 256 V HN 0.750 nan 8.190 nan 0.000 0.428 257 Q N 5.288 124.872 119.800 -0.359 0.000 2.288 257 Q HA 0.369 4.711 4.340 0.004 0.000 0.258 257 Q C -1.129 174.598 176.000 -0.454 0.000 0.957 257 Q CA -0.343 54.998 55.803 -0.769 0.000 0.919 257 Q CB 1.001 29.447 28.738 -0.488 0.000 1.185 257 Q HN 0.582 nan 8.270 nan 0.000 0.408 258 I N 8.036 128.339 120.570 -0.446 0.000 2.359 258 I HA 0.350 4.522 4.170 0.004 0.000 0.284 258 I C -2.280 173.714 176.117 -0.204 0.000 1.018 258 I CA -2.509 58.650 61.300 -0.235 0.000 1.173 258 I CB 0.952 38.865 38.000 -0.144 0.000 1.326 258 I HN 0.599 nan 8.210 nan 0.000 0.462 259 P HA 0.325 nan 4.420 nan 0.000 0.282 259 P C 0.495 177.690 177.300 -0.175 0.000 1.249 259 P CA -0.371 62.607 63.100 -0.202 0.000 0.806 259 P CB 2.251 33.798 31.700 -0.255 0.000 0.984 260 I N 0.706 121.154 120.570 -0.202 0.000 2.628 260 I HA -0.006 4.166 4.170 0.004 0.000 0.255 260 I C 1.281 177.227 176.117 -0.286 0.000 1.119 260 I CA 0.886 62.099 61.300 -0.145 0.000 1.448 260 I CB -0.912 37.115 38.000 0.044 0.000 1.133 260 I HN 0.497 nan 8.210 nan 0.000 0.438 261 E N 2.630 122.434 120.200 -0.661 0.000 2.373 261 E HA 0.297 4.650 4.350 0.004 0.000 0.267 261 E C -0.625 175.798 176.600 -0.296 0.000 1.032 261 E CA -0.287 55.752 56.400 -0.603 0.000 0.889 261 E CB 1.009 30.137 29.700 -0.954 0.000 0.984 261 E HN 0.037 nan 8.360 nan 0.000 0.425 262 V N 0.143 119.963 119.914 -0.156 0.000 2.448 262 V HA 0.580 4.703 4.120 0.004 0.000 0.295 262 V C 0.340 176.395 176.094 -0.064 0.000 1.025 262 V CA -0.396 61.843 62.300 -0.102 0.000 0.859 262 V CB 0.223 32.011 31.823 -0.059 0.000 0.988 262 V HN 1.046 nan 8.190 nan 0.000 0.431 263 E N 2.407 122.566 120.200 -0.067 0.000 2.222 263 E HA -0.055 4.298 4.350 0.004 0.000 0.189 263 E C 1.586 178.182 176.600 -0.006 0.000 1.415 263 E CA 1.183 57.563 56.400 -0.034 0.000 0.689 263 E CB -1.809 nan 29.700 nan 0.000 1.107 263 E HN 2.843 nan 8.360 nan 0.000 0.350 264 G N -0.787 108.005 108.800 -0.013 0.000 2.212 264 G HA2 -0.229 3.733 3.960 0.004 0.000 0.267 264 G HA3 -0.229 3.733 3.960 0.004 0.000 0.267 264 G C 0.323 175.278 174.900 0.091 0.000 1.002 264 G CA 1.770 46.904 45.100 0.057 0.000 0.729 264 G HN 2.090 nan 8.290 nan 0.000 0.517 265 Q N -1.209 118.619 119.800 0.046 0.000 2.456 265 Q HA 0.719 5.062 4.340 0.004 0.000 0.283 265 Q C -0.622 175.435 176.000 0.096 0.000 1.084 265 Q CA -1.158 54.703 55.803 0.096 0.000 0.801 265 Q CB 1.517 30.302 28.738 0.078 0.000 1.434 265 Q HN 0.034 nan 8.270 nan 0.000 0.419 266 E N 2.776 123.088 120.200 0.186 0.000 2.442 266 E HA 0.107 4.460 4.350 0.004 0.000 0.262 266 E C -2.092 174.582 176.600 0.124 0.000 1.004 266 E CA -0.826 55.711 56.400 0.228 0.000 0.928 266 E CB 0.517 30.340 29.700 0.205 0.000 0.937 266 E HN 0.375 nan 8.360 nan 0.000 0.446 267 P HA 0.048 nan 4.420 nan 0.000 0.274 267 P C -0.733 176.603 177.300 0.060 0.000 1.231 267 P CA -0.431 62.706 63.100 0.062 0.000 0.790 267 P CB 1.027 32.760 31.700 0.055 0.000 0.951 268 S N 0.744 116.468 115.700 0.039 0.000 2.624 268 S HA 0.320 4.793 4.470 0.004 0.000 0.263 268 S C 1.625 176.245 174.600 0.033 0.000 1.287 268 S CA -0.002 58.219 58.200 0.035 0.000 0.990 268 S CB 0.204 63.419 63.200 0.024 0.000 0.950 268 S HN 0.546 nan 8.310 nan 0.000 0.561 269 A N 0.768 123.606 122.820 0.029 0.000 1.917 269 A HA -0.178 4.145 4.320 0.004 0.000 0.219 269 A C 2.317 179.914 177.584 0.021 0.000 1.182 269 A CA 1.946 53.998 52.037 0.026 0.000 0.633 269 A CB -1.237 17.776 19.000 0.022 0.000 0.819 269 A HN 0.917 nan 8.150 nan 0.000 0.448 270 Q N -0.932 118.878 119.800 0.017 0.000 2.172 270 Q HA -0.151 4.191 4.340 0.004 0.000 0.200 270 Q C 1.947 177.953 176.000 0.011 0.000 0.964 270 Q CA 1.444 57.254 55.803 0.012 0.000 0.855 270 Q CB -0.114 28.630 28.738 0.009 0.000 0.918 270 Q HN 0.789 nan 8.270 nan 0.000 0.444 271 E N 0.442 120.650 120.200 0.013 0.000 2.072 271 E HA -0.155 4.197 4.350 0.004 0.000 0.190 271 E C 1.837 178.445 176.600 0.013 0.000 0.982 271 E CA 0.474 56.880 56.400 0.008 0.000 0.803 271 E CB 0.033 29.738 29.700 0.007 0.000 0.755 271 E HN 0.133 nan 8.360 nan 0.000 0.453 272 L N 1.602 122.840 121.223 0.025 0.000 2.042 272 L HA -0.245 4.098 4.340 0.004 0.000 0.210 272 L C 2.463 179.347 176.870 0.022 0.000 1.076 272 L CA 2.604 57.463 54.840 0.032 0.000 0.749 272 L CB -0.565 41.519 42.059 0.041 0.000 0.893 272 L HN 0.019 nan 8.230 nan 0.000 0.432 273 K N -0.725 119.685 120.400 0.017 0.000 2.097 273 K HA -0.249 4.074 4.320 0.004 0.000 0.206 273 K C 2.085 178.690 176.600 0.009 0.000 1.049 273 K CA 1.860 58.155 56.287 0.013 0.000 0.933 273 K CB -1.056 31.450 32.500 0.011 0.000 0.717 273 K HN 0.704 nan 8.250 nan 0.000 0.442 274 Q N -0.741 119.063 119.800 0.006 0.000 2.167 274 Q HA -0.067 4.275 4.340 0.004 0.000 0.202 274 Q C 1.998 177.999 176.000 0.001 0.000 0.970 274 Q CA 1.019 56.823 55.803 0.001 0.000 0.855 274 Q CB -0.037 28.699 28.738 -0.003 0.000 0.911 274 Q HN 0.377 nan 8.270 nan 0.000 0.438 275 L N 0.623 121.849 121.223 0.005 0.000 2.056 275 L HA -0.102 4.240 4.340 0.004 0.000 0.207 275 L C 2.128 179.004 176.870 0.011 0.000 1.078 275 L CA 1.427 56.270 54.840 0.006 0.000 0.749 275 L CB -0.787 41.281 42.059 0.015 0.000 0.901 275 L HN 0.346 nan 8.230 nan 0.000 0.433 276 I N -0.560 120.018 120.570 0.014 0.000 2.226 276 I HA -0.303 3.869 4.170 0.004 0.000 0.245 276 I C 2.081 178.203 176.117 0.009 0.000 1.100 276 I CA 1.096 62.404 61.300 0.013 0.000 1.374 276 I CB -0.302 37.706 38.000 0.013 0.000 1.057 276 I HN 0.247 nan 8.210 nan 0.000 0.413 277 D N 0.439 120.843 120.400 0.006 0.000 2.097 277 D HA -0.150 4.493 4.640 0.004 0.000 0.195 277 D C 2.222 178.525 176.300 0.004 0.000 0.989 277 D CA 1.706 55.708 54.000 0.004 0.000 0.827 277 D CB -0.412 40.389 40.800 0.002 0.000 0.966 277 D HN 0.269 nan 8.370 nan 0.000 0.456 278 T N 0.826 115.381 114.554 0.002 0.000 2.720 278 T HA -0.137 4.215 4.350 0.004 0.000 0.268 278 T C 2.005 176.709 174.700 0.007 0.000 1.037 278 T CA 1.569 63.670 62.100 0.001 0.000 1.144 278 T CB -0.275 68.591 68.868 -0.004 0.000 0.864 278 T HN 0.203 nan 8.240 nan 0.000 0.444 279 A N 1.733 124.559 122.820 0.011 0.000 1.898 279 A HA -0.105 4.218 4.320 0.004 0.000 0.216 279 A C 2.281 179.872 177.584 0.013 0.000 1.181 279 A CA 1.412 53.459 52.037 0.016 0.000 0.620 279 A CB -0.360 18.651 19.000 0.017 0.000 0.819 279 A HN 0.455 nan 8.150 nan 0.000 0.442 280 K N -0.630 119.775 120.400 0.009 0.000 2.025 280 K HA -0.082 4.240 4.320 0.004 0.000 0.207 280 K C 2.386 178.991 176.600 0.007 0.000 1.049 280 K CA 1.473 57.764 56.287 0.007 0.000 0.933 280 K CB -0.370 32.133 32.500 0.005 0.000 0.714 280 K HN 0.574 nan 8.250 nan 0.000 0.438 281 E N 2.080 122.284 120.200 0.006 0.000 2.118 281 E HA -0.180 4.172 4.350 0.004 0.000 0.195 281 E C 1.506 178.111 176.600 0.009 0.000 0.992 281 E CA 1.526 57.929 56.400 0.006 0.000 0.804 281 E CB -0.677 29.025 29.700 0.003 0.000 0.741 281 E HN 0.317 nan 8.360 nan 0.000 0.458 282 N N 0.576 119.283 118.700 0.012 0.000 2.336 282 N HA -0.045 4.698 4.740 0.004 0.000 0.189 282 N C -0.267 175.256 175.510 0.022 0.000 1.113 282 N CA 0.423 53.484 53.050 0.018 0.000 0.858 282 N CB 0.274 38.775 38.487 0.024 0.000 0.970 282 N HN 0.365 nan 8.380 nan 0.000 0.471 283 N N 1.041 119.751 118.700 0.017 0.000 2.727 283 N HA -0.180 4.563 4.740 0.004 0.000 0.249 283 N C -0.539 174.984 175.510 0.022 0.000 1.048 283 N CA 0.544 53.603 53.050 0.015 0.000 0.714 283 N CB -1.421 37.075 38.487 0.014 0.000 0.959 283 N HN 0.377 nan 8.380 nan 0.000 0.544 284 L N -0.409 120.830 121.223 0.027 0.000 2.439 284 L HA 0.071 4.413 4.340 0.004 0.000 0.269 284 L C 1.828 178.706 176.870 0.013 0.000 1.179 284 L CA 0.316 55.178 54.840 0.037 0.000 0.828 284 L CB 0.632 42.721 42.059 0.052 0.000 1.106 284 L HN 0.018 nan 8.230 nan 0.000 0.467 285 T N 1.749 116.307 114.554 0.008 0.000 3.001 285 T HA 0.299 4.652 4.350 0.004 0.000 0.251 285 T C 0.285 174.945 174.700 -0.066 0.000 1.040 285 T CA 0.271 62.360 62.100 -0.018 0.000 0.985 285 T CB 0.160 69.026 68.868 -0.004 0.000 1.011 285 T HN 0.268 nan 8.240 nan 0.000 0.509 286 M N 0.950 120.485 119.600 -0.109 0.000 2.569 286 M HA 0.519 5.001 4.480 0.004 0.000 0.279 286 M C -1.525 174.573 176.300 -0.336 0.000 1.253 286 M CA -0.854 54.278 55.300 -0.280 0.000 0.867 286 M CB 2.193 34.504 32.600 -0.481 0.000 1.727 286 M HN -0.330 nan 8.290 nan 0.000 0.467 287 V N 1.908 121.581 119.914 -0.402 0.000 2.588 287 V HA 0.569 4.691 4.120 0.004 0.000 0.304 287 V C -1.026 174.838 176.094 -0.383 0.000 1.042 287 V CA -0.577 61.579 62.300 -0.241 0.000 0.877 287 V CB 1.995 33.776 31.823 -0.070 0.000 0.996 287 V HN 0.661 nan 8.190 nan 0.000 0.425 288 F N 2.110 122.131 119.950 0.117 0.000 2.425 288 F HA 0.828 5.358 4.527 0.005 0.000 0.331 288 F C 0.930 176.838 175.800 0.179 0.000 1.085 288 F CA -0.133 57.939 58.000 0.122 0.000 1.028 288 F CB 1.904 40.974 39.000 0.116 0.000 1.177 288 F HN 0.616 nan 8.300 nan 0.000 0.487 289 G N 1.065 110.067 108.800 0.338 0.000 2.818 289 G HA2 0.696 4.659 3.960 0.004 0.000 0.286 289 G HA3 0.696 4.659 3.960 0.004 0.000 0.286 289 G C -1.790 173.335 174.900 0.375 0.000 1.364 289 G CA -0.663 44.633 45.100 0.327 0.000 0.938 289 G HN 0.494 nan 8.290 nan 0.000 0.490 290 E N -1.186 119.263 120.200 0.414 0.000 2.288 290 E HA 0.438 4.791 4.350 0.004 0.000 0.268 290 E C 0.813 177.625 176.600 0.354 0.000 0.885 290 E CA -0.607 56.070 56.400 0.461 0.000 0.767 290 E CB 2.076 32.186 29.700 0.683 0.000 1.220 290 E HN 0.324 nan 8.360 nan 0.000 0.427 291 T N 1.262 115.971 114.554 0.257 0.000 2.699 291 T HA -0.229 4.124 4.350 0.004 0.000 0.268 291 T C 1.257 176.000 174.700 0.071 0.000 1.036 291 T CA 1.509 63.693 62.100 0.141 0.000 1.147 291 T CB -0.141 68.793 68.868 0.110 0.000 0.862 291 T HN 0.381 nan 8.240 nan 0.000 0.446 292 Q N -0.104 119.715 119.800 0.032 0.000 2.488 292 Q HA 0.220 4.562 4.340 0.004 0.000 0.211 292 Q C -0.276 175.392 176.000 -0.553 0.000 0.967 292 Q CA 0.654 56.275 55.803 -0.303 0.000 0.926 292 Q CB -0.120 28.295 28.738 -0.537 0.000 0.992 292 Q HN 0.529 nan 8.270 nan 0.000 0.506 293 F N -2.036 117.959 119.950 0.076 0.000 2.620 293 F HA 0.412 4.941 4.527 0.003 0.000 0.320 293 F C 0.311 176.036 175.800 -0.126 0.000 1.069 293 F CA -1.692 56.319 58.000 0.019 0.000 0.953 293 F CB 1.101 40.184 39.000 0.139 0.000 1.322 293 F HN -0.401 nan 8.300 nan 0.000 0.479 294 S N -0.100 115.584 115.700 -0.028 0.000 2.558 294 S HA 0.137 4.609 4.470 0.004 0.000 0.288 294 S C 0.893 175.310 174.600 -0.306 0.000 1.318 294 S CA 0.253 58.366 58.200 -0.145 0.000 1.056 294 S CB 0.328 63.446 63.200 -0.137 0.000 0.853 294 S HN 0.827 nan 8.310 nan 0.000 0.505 295 T N 1.859 116.319 114.554 -0.157 0.000 3.105 295 T HA 0.276 4.629 4.350 0.004 0.000 0.253 295 T C 1.239 175.879 174.700 -0.100 0.000 1.047 295 T CA -0.265 61.760 62.100 -0.124 0.000 0.944 295 T CB -0.056 68.799 68.868 -0.022 0.000 1.016 295 T HN 0.658 nan 8.240 nan 0.000 0.544 296 K N 1.992 122.326 120.400 -0.109 0.000 2.103 296 K HA -0.105 4.218 4.320 0.004 0.000 0.207 296 K C 2.558 179.145 176.600 -0.021 0.000 1.048 296 K CA 1.817 58.073 56.287 -0.051 0.000 0.930 296 K CB -0.161 32.317 32.500 -0.037 0.000 0.716 296 K HN 0.568 nan 8.250 nan 0.000 0.444 297 S N -0.119 115.569 115.700 -0.019 0.000 2.461 297 S HA -0.003 4.470 4.470 0.004 0.000 0.228 297 S C 1.992 176.642 174.600 0.083 0.000 1.005 297 S CA 0.800 59.040 58.200 0.066 0.000 0.942 297 S CB 0.155 63.451 63.200 0.160 0.000 0.776 297 S HN 0.038 nan 8.310 nan 0.000 0.514 298 S N 2.274 118.017 115.700 0.072 0.000 2.368 298 S HA -0.069 4.403 4.470 0.004 0.000 0.224 298 S C 1.857 176.476 174.600 0.032 0.000 1.029 298 S CA 1.278 59.528 58.200 0.083 0.000 0.988 298 S CB -0.344 62.909 63.200 0.088 0.000 0.838 298 S HN 0.660 nan 8.310 nan 0.000 0.462 299 E N 1.240 121.447 120.200 0.011 0.000 2.153 299 E HA -0.086 4.266 4.350 0.004 0.000 0.194 299 E C 2.250 178.853 176.600 0.006 0.000 0.988 299 E CA 0.929 57.329 56.400 0.000 0.000 0.811 299 E CB -0.211 29.485 29.700 -0.006 0.000 0.746 299 E HN 0.508 nan 8.360 nan 0.000 0.466 300 A N 1.245 124.074 122.820 0.016 0.000 1.930 300 A HA -0.144 4.179 4.320 0.004 0.000 0.217 300 A C 2.144 179.739 177.584 0.019 0.000 1.175 300 A CA 0.855 52.903 52.037 0.018 0.000 0.627 300 A CB -0.309 18.707 19.000 0.027 0.000 0.815 300 A HN 0.108 nan 8.150 nan 0.000 0.443 301 I N -0.154 120.431 120.570 0.026 0.000 2.202 301 I HA -0.228 3.944 4.170 0.004 0.000 0.242 301 I C 2.989 179.110 176.117 0.007 0.000 1.091 301 I CA 1.423 62.737 61.300 0.022 0.000 1.368 301 I CB -1.319 36.702 38.000 0.035 0.000 1.058 301 I HN 0.371 nan 8.210 nan 0.000 0.410 302 A N 1.063 123.882 122.820 -0.001 0.000 1.978 302 A HA -0.178 4.145 4.320 0.004 0.000 0.220 302 A C 2.536 180.112 177.584 -0.014 0.000 1.170 302 A CA 2.001 54.027 52.037 -0.018 0.000 0.636 302 A CB -0.681 18.299 19.000 -0.032 0.000 0.810 302 A HN 0.455 nan 8.150 nan 0.000 0.448 303 A N -0.404 122.412 122.820 -0.007 0.000 1.969 303 A HA -0.125 4.197 4.320 0.004 0.000 0.218 303 A C 1.917 179.499 177.584 -0.003 0.000 1.169 303 A CA 1.482 53.516 52.037 -0.005 0.000 0.635 303 A CB -0.327 18.672 19.000 -0.001 0.000 0.810 303 A HN 0.580 nan 8.150 nan 0.000 0.445 304 E N -0.196 120.003 120.200 -0.001 0.000 2.216 304 E HA -0.054 4.299 4.350 0.004 0.000 0.192 304 E C 1.654 178.253 176.600 -0.002 0.000 0.988 304 E CA 1.300 57.700 56.400 0.001 0.000 0.834 304 E CB -0.193 29.509 29.700 0.004 0.000 0.772 304 E HN 0.926 nan 8.360 nan 0.000 0.479 305 I N -3.078 117.490 120.570 -0.004 0.000 3.928 305 I HA 0.410 4.582 4.170 0.004 0.000 0.335 305 I C 0.884 176.994 176.117 -0.011 0.000 1.325 305 I CA 0.195 61.492 61.300 -0.006 0.000 1.107 305 I CB 0.279 38.276 38.000 -0.005 0.000 1.014 305 I HN -0.025 nan 8.210 nan 0.000 0.400 306 G N 1.917 110.710 108.800 -0.013 0.000 2.314 306 G HA2 -0.105 3.857 3.960 0.004 0.000 0.292 306 G HA3 -0.105 3.857 3.960 0.004 0.000 0.292 306 G C 0.103 174.988 174.900 -0.025 0.000 1.059 306 G CA 0.193 45.283 45.100 -0.016 0.000 0.982 306 G HN 0.970 nan 8.290 nan 0.000 0.505 307 A N -0.792 122.008 122.820 -0.033 0.000 2.322 307 A HA 1.001 5.323 4.320 0.004 0.000 0.327 307 A C 0.778 178.323 177.584 -0.066 0.000 1.134 307 A CA 0.230 52.235 52.037 -0.054 0.000 0.831 307 A CB 1.463 20.424 19.000 -0.065 0.000 1.288 307 A HN 1.738 nan 8.150 nan 0.000 0.472 308 G N -0.832 107.912 108.800 -0.093 0.000 2.451 308 G HA2 0.521 4.484 3.960 0.004 0.000 0.303 308 G HA3 0.521 4.484 3.960 0.004 0.000 0.303 308 G C -0.895 173.919 174.900 -0.143 0.000 1.166 308 G CA -0.325 44.718 45.100 -0.096 0.000 0.884 308 G HN 0.790 nan 8.290 nan 0.000 0.514 309 V N 1.708 121.556 119.914 -0.111 0.000 2.370 309 V HA 0.386 4.508 4.120 0.004 0.000 0.283 309 V C -0.293 175.737 176.094 -0.106 0.000 1.023 309 V CA -0.631 61.598 62.300 -0.118 0.000 0.857 309 V CB 1.285 33.078 31.823 -0.051 0.000 0.985 309 V HN 0.693 nan 8.190 nan 0.000 0.443 310 E N 4.166 124.269 120.200 -0.163 0.000 2.244 310 E HA 0.587 4.939 4.350 0.004 0.000 0.266 310 E C -1.160 175.517 176.600 0.129 0.000 0.914 310 E CA -0.760 55.621 56.400 -0.032 0.000 0.794 310 E CB 3.067 32.735 29.700 -0.054 0.000 1.210 310 E HN 0.463 nan 8.360 nan 0.000 0.414 311 L N 2.705 124.019 121.223 0.152 0.000 2.295 311 L HA 0.463 4.805 4.340 0.004 0.000 0.285 311 L C -0.323 176.664 176.870 0.195 0.000 1.035 311 L CA -0.571 54.382 54.840 0.188 0.000 0.806 311 L CB 0.763 42.902 42.059 0.134 0.000 1.214 311 L HN 0.235 nan 8.230 nan 0.000 0.426 312 L N 2.576 123.941 121.223 0.237 0.000 2.346 312 L HA 0.484 4.827 4.340 0.004 0.000 0.274 312 L C -0.833 176.245 176.870 0.347 0.000 1.007 312 L CA -0.589 54.356 54.840 0.176 0.000 0.818 312 L CB 2.112 44.161 42.059 -0.017 0.000 1.284 312 L HN 0.483 nan 8.230 nan 0.000 0.424 313 D N 4.088 124.688 120.400 0.334 0.000 2.453 313 D HA 0.275 4.917 4.640 0.004 0.000 0.238 313 D C -1.807 174.741 176.300 0.413 0.000 1.088 313 D CA -1.935 52.267 54.000 0.336 0.000 0.854 313 D CB 2.031 42.953 40.800 0.203 0.000 1.076 313 D HN 0.182 nan 8.370 nan 0.000 0.533 314 P HA 0.006 nan 4.420 nan 0.000 0.229 314 P C 1.038 178.602 177.300 0.440 0.000 1.160 314 P CA 0.348 63.612 63.100 0.273 0.000 0.777 314 P CB 0.648 32.417 31.700 0.115 0.000 0.814 315 L N -1.034 120.377 121.223 0.314 0.000 2.700 315 L HA 0.326 4.668 4.340 0.004 0.000 0.234 315 L C 0.981 177.917 176.870 0.110 0.000 1.156 315 L CA -0.641 54.309 54.840 0.184 0.000 0.946 315 L CB -0.286 41.831 42.059 0.097 0.000 1.216 315 L HN -0.168 nan 8.230 nan 0.000 0.493 316 A N 0.451 123.364 122.820 0.155 0.000 2.546 316 A HA 0.316 4.638 4.320 0.004 0.000 0.243 316 A C 1.405 179.043 177.584 0.089 0.000 1.063 316 A CA 0.758 52.858 52.037 0.105 0.000 0.757 316 A CB 0.521 19.582 19.000 0.103 0.000 0.991 316 A HN 0.404 nan 8.150 nan 0.000 0.503 317 A N 1.797 124.647 122.820 0.050 0.000 2.016 317 A HA 0.062 4.385 4.320 0.004 0.000 0.217 317 A C 1.113 178.762 177.584 0.108 0.000 1.162 317 A CA 1.252 53.317 52.037 0.046 0.000 0.662 317 A CB -0.154 18.859 19.000 0.021 0.000 0.812 317 A HN 0.764 nan 8.150 nan 0.000 0.450 318 D N -1.016 119.437 120.400 0.088 0.000 2.713 318 D HA 0.121 4.764 4.640 0.004 0.000 0.229 318 D C 0.685 176.972 176.300 -0.021 0.000 1.136 318 D CA -0.664 53.387 54.000 0.085 0.000 1.010 318 D CB -0.558 40.288 40.800 0.076 0.000 1.084 318 D HN 0.464 nan 8.370 nan 0.000 0.495 319 W N 2.223 123.271 121.300 -0.420 0.000 2.317 319 W HA -0.268 4.397 4.660 0.009 0.000 0.318 319 W C 2.329 178.689 176.519 -0.264 0.000 1.227 319 W CA 1.966 59.076 57.345 -0.391 0.000 1.269 319 W CB -0.418 28.733 29.460 -0.516 0.000 1.155 319 W HN 0.255 nan 8.180 nan 0.000 0.484 320 S N -0.345 115.177 115.700 -0.295 0.000 2.355 320 S HA -0.210 4.262 4.470 0.004 0.000 0.222 320 S C 2.165 176.648 174.600 -0.195 0.000 1.031 320 S CA 2.374 60.432 58.200 -0.236 0.000 0.993 320 S CB -1.028 62.267 63.200 0.159 0.000 0.859 320 S HN 0.408 nan 8.310 nan 0.000 0.453 321 S N 1.496 117.144 115.700 -0.086 0.000 2.402 321 S HA -0.071 4.402 4.470 0.004 0.000 0.229 321 S C 1.871 176.410 174.600 -0.102 0.000 1.021 321 S CA 1.164 59.328 58.200 -0.060 0.000 0.974 321 S CB -0.941 62.258 63.200 -0.001 0.000 0.800 321 S HN 0.706 nan 8.310 nan 0.000 0.484 322 N N 1.588 120.215 118.700 -0.122 0.000 2.120 322 N HA -0.054 4.689 4.740 0.004 0.000 0.188 322 N C 1.851 177.253 175.510 -0.179 0.000 1.024 322 N CA 1.345 54.330 53.050 -0.108 0.000 0.852 322 N CB -0.269 38.188 38.487 -0.051 0.000 1.003 322 N HN 0.447 nan 8.380 nan 0.000 0.424 323 L N 1.030 122.071 121.223 -0.303 0.000 2.046 323 L HA -0.142 4.201 4.340 0.004 0.000 0.208 323 L C 2.481 179.222 176.870 -0.215 0.000 1.077 323 L CA 1.190 55.846 54.840 -0.307 0.000 0.747 323 L CB -0.272 41.523 42.059 -0.441 0.000 0.896 323 L HN 0.174 nan 8.230 nan 0.000 0.432 324 K N -0.122 120.169 120.400 -0.182 0.000 2.057 324 K HA -0.160 4.162 4.320 0.004 0.000 0.207 324 K C 2.188 178.710 176.600 -0.131 0.000 1.049 324 K CA 1.386 57.593 56.287 -0.133 0.000 0.931 324 K CB -0.246 32.198 32.500 -0.094 0.000 0.714 324 K HN 0.284 nan 8.250 nan 0.000 0.440 325 A N 1.028 123.773 122.820 -0.125 0.000 1.933 325 A HA -0.114 4.208 4.320 0.004 0.000 0.218 325 A C 2.374 179.858 177.584 -0.166 0.000 1.175 325 A CA 1.318 53.288 52.037 -0.111 0.000 0.628 325 A CB -0.609 18.343 19.000 -0.079 0.000 0.814 325 A HN 0.066 nan 8.150 nan 0.000 0.444 326 V N -0.093 119.673 119.914 -0.246 0.000 2.295 326 V HA -0.265 3.858 4.120 0.004 0.000 0.246 326 V C 3.077 178.933 176.094 -0.397 0.000 1.049 326 V CA 1.978 64.022 62.300 -0.426 0.000 1.024 326 V CB -1.271 30.145 31.823 -0.678 0.000 0.648 326 V HN 0.619 nan 8.190 nan 0.000 0.447 327 A N -0.598 122.071 122.820 -0.251 0.000 1.908 327 A HA -0.301 4.021 4.320 0.004 0.000 0.218 327 A C 2.174 179.652 177.584 -0.177 0.000 1.181 327 A CA 2.060 53.998 52.037 -0.165 0.000 0.627 327 A CB -0.513 18.411 19.000 -0.128 0.000 0.818 327 A HN 0.660 nan 8.150 nan 0.000 0.445 328 Q N -0.457 119.256 119.800 -0.145 0.000 2.124 328 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 328 Q C 2.076 178.023 176.000 -0.088 0.000 0.977 328 Q CA 1.632 57.373 55.803 -0.102 0.000 0.850 328 Q CB -0.243 28.450 28.738 -0.076 0.000 0.901 328 Q HN 0.661 nan 8.270 nan 0.000 0.429 329 K N 0.252 120.587 120.400 -0.107 0.000 2.057 329 K HA -0.098 4.225 4.320 0.004 0.000 0.206 329 K C 2.062 178.663 176.600 0.002 0.000 1.050 329 K CA 0.845 57.119 56.287 -0.022 0.000 0.935 329 K CB 0.047 32.560 32.500 0.021 0.000 0.715 329 K HN 0.136 nan 8.250 nan 0.000 0.439 330 I N 1.029 121.465 120.570 -0.222 0.000 2.252 330 I HA -0.195 3.978 4.170 0.004 0.000 0.245 330 I C 2.436 178.492 176.117 -0.101 0.000 1.102 330 I CA 1.149 62.288 61.300 -0.268 0.000 1.385 330 I CB -1.273 36.379 38.000 -0.581 0.000 1.064 330 I HN 0.100 nan 8.210 nan 0.000 0.414 331 A N 1.001 123.757 122.820 -0.107 0.000 1.902 331 A HA -0.263 4.060 4.320 0.004 0.000 0.217 331 A C 2.224 179.794 177.584 -0.023 0.000 1.181 331 A CA 2.038 54.036 52.037 -0.064 0.000 0.623 331 A CB -1.015 17.941 19.000 -0.073 0.000 0.818 331 A HN 0.555 nan 8.150 nan 0.000 0.443 332 N N 0.314 119.008 118.700 -0.010 0.000 2.084 332 N HA -0.154 4.588 4.740 0.004 0.000 0.190 332 N C 1.940 177.466 175.510 0.028 0.000 1.030 332 N CA 1.571 54.626 53.050 0.008 0.000 0.849 332 N CB -0.233 38.261 38.487 0.012 0.000 1.012 332 N HN 0.366 nan 8.380 nan 0.000 0.423 333 A N 0.838 123.701 122.820 0.072 0.000 1.930 333 A HA -0.059 4.264 4.320 0.004 0.000 0.217 333 A C 1.650 179.277 177.584 0.072 0.000 1.175 333 A CA 1.158 53.248 52.037 0.089 0.000 0.627 333 A CB -0.480 18.651 19.000 0.218 0.000 0.815 333 A HN 0.528 nan 8.150 nan 0.000 0.443 334 N N 0.073 118.809 118.700 0.060 0.000 2.268 334 N HA 0.049 4.792 4.740 0.004 0.000 0.204 334 N C 0.275 175.799 175.510 0.023 0.000 1.124 334 N CA 0.292 53.370 53.050 0.048 0.000 0.838 334 N CB 0.249 38.761 38.487 0.041 0.000 0.994 334 N HN 0.574 nan 8.380 nan 0.000 0.489 335 S N 0.000 115.709 115.700 0.014 0.000 2.498 335 S HA 0.000 4.472 4.470 0.004 0.000 0.327 335 S CA 0.000 58.203 58.200 0.005 0.000 1.107 335 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517