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 3gff_1_A DATA FIRST_RESID 10 DATA SEQUENCE EYQSKRLESR LLKETREYVI ALPEGYAQSL EAYPVVYLLD GEDQFDHXAS DATA SEQUENCE LLQFLSQGTX PQIPKVIIVG IHNTNRXRDY TPTHTLVLPS GNKGNPQYQH DATA SEQUENCE TGGAGRFLDF IEKELAPSIE SQLRTNGINV LVGHSFGGLV AXEALRTDRP DATA SEQUENCE LFSAYLALDT SLWFDSPHYL TLLEERVVKG DFKQKQLFXA IANNPLSPGF DATA SEQUENCE GVSSYHKDLN LAFADKLTKL APKGLGFXAK YYPEETHQSV SHIGLYDGIR DATA SEQUENCE HLFKDFAIDI YXXXFSKQQV IDQYGVLSER FGHKVTPSQQ YLEQLIQYSD DATA SEQUENCE RQQLTERKQX LEGLRQHFA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.596 176.600 -0.007 0.000 1.382 10 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 10 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 11 Y N 0.857 121.197 120.300 0.066 0.000 2.654 11 Y HA 0.666 5.217 4.550 0.001 0.000 0.327 11 Y C -0.434 175.448 175.900 -0.029 0.000 1.122 11 Y CA -1.272 56.851 58.100 0.039 0.000 1.227 11 Y CB 0.941 39.439 38.460 0.064 0.000 1.370 11 Y HN 0.302 nan 8.280 nan 0.000 0.528 12 Q N 1.271 121.195 119.800 0.206 0.000 2.333 12 Q HA 0.397 4.738 4.340 0.001 0.000 0.268 12 Q C -1.108 174.937 176.000 0.076 0.000 1.007 12 Q CA -0.761 55.084 55.803 0.071 0.000 0.810 12 Q CB 1.532 30.267 28.738 -0.005 0.000 1.264 12 Q HN 0.843 nan 8.270 nan 0.000 0.452 13 S N 3.683 119.422 115.700 0.066 0.000 2.474 13 S HA 0.412 4.883 4.470 0.001 0.000 0.276 13 S C -0.690 173.776 174.600 -0.224 0.000 1.227 13 S CA -0.358 57.804 58.200 -0.062 0.000 1.050 13 S CB 0.426 63.647 63.200 0.035 0.000 0.939 13 S HN 0.484 nan 8.310 nan 0.000 0.490 14 K N 2.811 122.923 120.400 -0.480 0.000 2.295 14 K HA 0.659 4.980 4.320 0.001 0.000 0.239 14 K C -0.791 175.445 176.600 -0.607 0.000 0.991 14 K CA -0.668 55.214 56.287 -0.676 0.000 0.845 14 K CB 1.488 33.163 32.500 -1.375 0.000 1.197 14 K HN 0.679 nan 8.250 nan 0.000 0.441 15 R N 0.924 121.218 120.500 -0.343 0.000 2.673 15 R HA 0.583 4.924 4.340 0.001 0.000 0.281 15 R C -1.479 174.874 176.300 0.088 0.000 0.991 15 R CA -0.811 55.233 56.100 -0.092 0.000 0.896 15 R CB 1.746 32.016 30.300 -0.049 0.000 1.201 15 R HN 0.464 nan 8.270 nan 0.000 0.457 16 L N 1.567 122.913 121.223 0.205 0.000 2.438 16 L HA 0.439 4.780 4.340 0.001 0.000 0.270 16 L C -0.852 176.115 176.870 0.163 0.000 0.972 16 L CA -0.758 54.222 54.840 0.233 0.000 0.831 16 L CB 1.994 44.282 42.059 0.381 0.000 1.273 16 L HN 0.534 nan 8.230 nan 0.000 0.405 17 E N 3.041 123.310 120.200 0.115 0.000 2.166 17 E HA 0.078 4.429 4.350 0.001 0.000 0.279 17 E C -0.409 176.251 176.600 0.100 0.000 1.095 17 E CA 0.078 56.526 56.400 0.079 0.000 0.888 17 E CB 1.435 31.168 29.700 0.055 0.000 1.041 17 E HN 0.432 nan 8.360 nan 0.000 0.414 18 S N 4.407 120.156 115.700 0.082 0.000 2.422 18 S HA 0.107 4.578 4.470 0.001 0.000 0.283 18 S C 1.247 175.886 174.600 0.065 0.000 1.163 18 S CA -0.549 57.713 58.200 0.103 0.000 1.054 18 S CB 0.147 63.346 63.200 -0.001 0.000 0.967 18 S HN 0.329 nan 8.310 nan 0.000 0.499 19 R N 3.834 124.382 120.500 0.080 0.000 2.092 19 R HA -0.024 4.317 4.340 0.001 0.000 0.231 19 R C 1.889 178.222 176.300 0.054 0.000 1.119 19 R CA 0.971 57.105 56.100 0.056 0.000 0.970 19 R CB -0.631 29.701 30.300 0.054 0.000 0.864 19 R HN 0.621 nan 8.270 nan 0.000 0.440 20 L N 0.744 122.014 121.223 0.079 0.000 1.994 20 L HA -0.160 4.181 4.340 0.001 0.000 0.208 20 L C 2.290 179.195 176.870 0.057 0.000 1.071 20 L CA 1.348 56.236 54.840 0.080 0.000 0.745 20 L CB -0.244 41.891 42.059 0.126 0.000 0.892 20 L HN 0.142 nan 8.230 nan 0.000 0.431 21 L N -1.051 120.194 121.223 0.036 0.000 2.558 21 L HA -0.049 4.292 4.340 0.001 0.000 0.225 21 L C 1.031 177.888 176.870 -0.021 0.000 1.128 21 L CA 0.112 54.944 54.840 -0.013 0.000 0.868 21 L CB -0.143 41.855 42.059 -0.102 0.000 1.006 21 L HN 0.275 nan 8.230 nan 0.000 0.454 22 K N 1.693 122.091 120.400 -0.004 0.000 3.096 22 K HA -0.203 4.118 4.320 0.001 0.000 0.266 22 K C -0.288 176.301 176.600 -0.019 0.000 1.043 22 K CA 0.905 57.190 56.287 -0.004 0.000 0.758 22 K CB -0.821 31.679 32.500 -0.000 0.000 1.260 22 K HN 0.730 nan 8.250 nan 0.000 0.481 23 E N -1.840 118.341 120.200 -0.030 0.000 2.437 23 E HA 0.319 4.669 4.350 0.001 0.000 0.280 23 E C -1.126 175.455 176.600 -0.032 0.000 1.044 23 E CA -1.215 55.162 56.400 -0.039 0.000 0.826 23 E CB 1.023 30.684 29.700 -0.066 0.000 1.358 23 E HN -0.031 nan 8.360 nan 0.000 0.459 24 T N 1.453 115.994 114.554 -0.023 0.000 2.832 24 T HA 0.351 4.702 4.350 0.001 0.000 0.296 24 T C -0.368 174.322 174.700 -0.017 0.000 0.968 24 T CA -0.601 61.497 62.100 -0.003 0.000 1.107 24 T CB 0.358 69.227 68.868 0.001 0.000 0.916 24 T HN 0.169 nan 8.240 nan 0.000 0.517 25 R N 2.749 123.258 120.500 0.015 0.000 2.494 25 R HA 0.405 4.746 4.340 0.001 0.000 0.305 25 R C -0.124 176.254 176.300 0.129 0.000 0.959 25 R CA -0.574 55.543 56.100 0.028 0.000 0.864 25 R CB 1.503 31.758 30.300 -0.076 0.000 1.159 25 R HN 0.716 nan 8.270 nan 0.000 0.446 26 E N 2.471 122.720 120.200 0.082 0.000 2.214 26 E HA 0.437 4.788 4.350 0.001 0.000 0.274 26 E C -0.898 175.643 176.600 -0.098 0.000 0.977 26 E CA -0.696 55.681 56.400 -0.038 0.000 0.827 26 E CB 1.799 31.454 29.700 -0.075 0.000 1.130 26 E HN 0.493 nan 8.360 nan 0.000 0.394 27 Y N -1.685 118.384 120.300 -0.386 0.000 2.656 27 Y HA 0.593 5.143 4.550 0.001 0.000 0.334 27 Y C -1.451 174.175 175.900 -0.456 0.000 1.179 27 Y CA -1.361 56.468 58.100 -0.452 0.000 1.050 27 Y CB 0.637 39.025 38.460 -0.120 0.000 1.308 27 Y HN 0.240 nan 8.280 nan 0.000 0.456 28 V N 0.500 120.200 119.914 -0.356 0.000 2.680 28 V HA 0.767 4.888 4.120 0.001 0.000 0.309 28 V C -0.797 175.145 176.094 -0.253 0.000 1.052 28 V CA -1.091 60.918 62.300 -0.486 0.000 0.908 28 V CB 1.726 32.920 31.823 -1.048 0.000 1.001 28 V HN 0.845 nan 8.190 nan 0.000 0.431 29 I N 3.056 123.574 120.570 -0.087 0.000 2.465 29 I HA 0.803 4.973 4.170 0.001 0.000 0.291 29 I C 0.157 176.355 176.117 0.135 0.000 1.014 29 I CA -0.827 60.498 61.300 0.042 0.000 1.093 29 I CB 2.060 40.076 38.000 0.028 0.000 1.267 29 I HN 0.920 nan 8.210 nan 0.000 0.431 30 A N 7.626 130.564 122.820 0.196 0.000 2.304 30 A HA 0.766 5.087 4.320 0.001 0.000 0.314 30 A C -0.774 176.795 177.584 -0.025 0.000 1.187 30 A CA -0.476 51.664 52.037 0.173 0.000 0.810 30 A CB 0.804 19.968 19.000 0.272 0.000 1.183 30 A HN 0.676 nan 8.150 nan 0.000 0.487 31 L N 4.089 125.246 121.223 -0.110 0.000 2.357 31 L HA 0.438 4.779 4.340 0.001 0.000 0.273 31 L C -1.797 174.949 176.870 -0.206 0.000 1.080 31 L CA -1.991 52.686 54.840 -0.271 0.000 0.803 31 L CB 1.592 43.416 42.059 -0.391 0.000 1.174 31 L HN 0.525 nan 8.230 nan 0.000 0.443 32 P HA 0.054 nan 4.420 nan 0.000 0.272 32 P C -1.058 176.153 177.300 -0.149 0.000 1.230 32 P CA -0.521 62.417 63.100 -0.271 0.000 0.788 32 P CB 0.390 31.766 31.700 -0.540 0.000 0.949 33 E N 0.122 120.262 120.200 -0.099 0.000 2.392 33 E HA 0.315 4.666 4.350 0.001 0.000 0.264 33 E C 0.774 177.363 176.600 -0.018 0.000 1.024 33 E CA -0.301 56.075 56.400 -0.040 0.000 0.903 33 E CB -0.395 29.286 29.700 -0.032 0.000 0.963 33 E HN 0.766 nan 8.360 nan 0.000 0.432 34 G N 2.091 110.904 108.800 0.022 0.000 2.199 34 G HA2 -0.425 3.536 3.960 0.001 0.000 0.254 34 G HA3 -0.425 3.536 3.960 0.001 0.000 0.254 34 G C 0.385 175.330 174.900 0.075 0.000 0.982 34 G CA 0.378 45.505 45.100 0.045 0.000 0.632 34 G HN 0.723 nan 8.290 nan 0.000 0.529 35 Y N 1.393 121.664 120.300 -0.048 0.000 2.030 35 Y HA -0.123 4.428 4.550 0.001 0.000 0.272 35 Y C 2.905 178.840 175.900 0.058 0.000 1.185 35 Y CA 3.456 61.547 58.100 -0.014 0.000 1.120 35 Y CB -0.640 37.757 38.460 -0.105 0.000 0.955 35 Y HN 0.587 nan 8.280 nan 0.000 0.495 36 A N -0.410 122.441 122.820 0.052 0.000 2.178 36 A HA -0.172 4.149 4.320 0.001 0.000 0.218 36 A C 1.857 179.406 177.584 -0.058 0.000 1.157 36 A CA 1.524 53.553 52.037 -0.014 0.000 0.689 36 A CB -0.581 18.463 19.000 0.073 0.000 0.787 36 A HN 0.749 nan 8.150 nan 0.000 0.465 37 Q N -0.232 119.540 119.800 -0.046 0.000 2.360 37 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 37 Q C 0.340 176.313 176.000 -0.046 0.000 0.915 37 Q CA 0.501 56.285 55.803 -0.031 0.000 0.943 37 Q CB 0.167 28.902 28.738 -0.005 0.000 1.064 37 Q HN 0.761 nan 8.270 nan 0.000 0.511 38 S N -1.957 113.693 115.700 -0.083 0.000 2.757 38 S HA 0.356 4.826 4.470 0.001 0.000 0.285 38 S C -0.226 174.296 174.600 -0.131 0.000 1.196 38 S CA -0.842 57.307 58.200 -0.083 0.000 0.856 38 S CB 0.263 63.428 63.200 -0.060 0.000 1.212 38 S HN 0.117 nan 8.310 nan 0.000 0.516 39 L N 0.829 121.983 121.223 -0.115 0.000 2.653 39 L HA 0.391 4.732 4.340 0.001 0.000 0.231 39 L C 0.926 177.702 176.870 -0.156 0.000 1.153 39 L CA 0.043 54.809 54.840 -0.124 0.000 0.933 39 L CB -0.235 41.774 42.059 -0.084 0.000 1.175 39 L HN 0.768 nan 8.230 nan 0.000 0.473 40 E N 1.402 121.481 120.200 -0.201 0.000 2.413 40 E HA 0.297 4.647 4.350 0.001 0.000 0.263 40 E C -0.257 176.062 176.600 -0.467 0.000 1.015 40 E CA -0.191 56.000 56.400 -0.348 0.000 0.916 40 E CB 0.994 30.441 29.700 -0.421 0.000 0.947 40 E HN 0.234 nan 8.360 nan 0.000 0.440 41 A N 4.303 126.851 122.820 -0.454 0.000 2.317 41 A HA 0.517 4.838 4.320 0.001 0.000 0.327 41 A C -1.622 175.680 177.584 -0.471 0.000 1.178 41 A CA -0.486 51.383 52.037 -0.281 0.000 0.817 41 A CB 0.496 19.424 19.000 -0.120 0.000 1.189 41 A HN 0.612 nan 8.150 nan 0.000 0.489 42 Y N 1.500 121.828 120.300 0.047 0.000 2.549 42 Y HA 0.554 5.105 4.550 0.001 0.000 0.339 42 Y C -2.087 173.818 175.900 0.008 0.000 1.053 42 Y CA -2.476 55.636 58.100 0.020 0.000 1.105 42 Y CB 1.465 39.952 38.460 0.044 0.000 1.258 42 Y HN 0.469 nan 8.280 nan 0.000 0.478 43 P HA 0.169 nan 4.420 nan 0.000 0.274 43 P C -1.097 176.262 177.300 0.100 0.000 1.256 43 P CA -0.251 62.918 63.100 0.114 0.000 0.795 43 P CB 0.919 32.694 31.700 0.125 0.000 1.038 44 V N 1.041 121.009 119.914 0.090 0.000 2.444 44 V HA 0.249 4.370 4.120 0.001 0.000 0.294 44 V C -0.030 176.097 176.094 0.055 0.000 1.022 44 V CA -0.711 61.586 62.300 -0.004 0.000 0.850 44 V CB 2.009 33.776 31.823 -0.093 0.000 0.992 44 V HN 0.188 nan 8.190 nan 0.000 0.426 45 V N 5.532 125.442 119.914 -0.008 0.000 2.328 45 V HA 0.385 4.505 4.120 0.001 0.000 0.278 45 V C -0.810 175.307 176.094 0.038 0.000 1.021 45 V CA -0.600 61.749 62.300 0.081 0.000 0.838 45 V CB 0.809 32.675 31.823 0.070 0.000 0.999 45 V HN 0.733 nan 8.190 nan 0.000 0.447 46 Y N 5.438 125.820 120.300 0.137 0.000 2.350 46 Y HA 0.513 5.064 4.550 0.001 0.000 0.340 46 Y C 0.268 176.245 175.900 0.127 0.000 1.006 46 Y CA -0.409 57.781 58.100 0.148 0.000 1.166 46 Y CB 0.988 39.572 38.460 0.205 0.000 1.168 46 Y HN 0.447 nan 8.280 nan 0.000 0.502 47 L N 5.557 126.953 121.223 0.289 0.000 2.287 47 L HA 0.439 4.780 4.340 0.001 0.000 0.287 47 L C -0.307 176.745 176.870 0.305 0.000 1.022 47 L CA -0.503 54.486 54.840 0.248 0.000 0.814 47 L CB 0.847 43.040 42.059 0.224 0.000 1.217 47 L HN 0.499 nan 8.230 nan 0.000 0.420 48 L N 2.376 123.761 121.223 0.272 0.000 2.475 48 L HA 0.222 4.563 4.340 0.001 0.000 0.253 48 L C 0.407 177.494 176.870 0.361 0.000 1.198 48 L CA -0.431 54.612 54.840 0.340 0.000 0.814 48 L CB 0.262 42.423 42.059 0.169 0.000 1.134 48 L HN 0.685 nan 8.230 nan 0.000 0.478 49 D N 1.164 121.833 120.400 0.450 0.000 2.708 49 D HA -0.163 4.477 4.640 0.001 0.000 0.236 49 D C 1.209 177.656 176.300 0.244 0.000 1.146 49 D CA 0.908 55.096 54.000 0.314 0.000 0.662 49 D CB -0.840 40.149 40.800 0.316 0.000 1.059 49 D HN 0.963 nan 8.370 nan 0.000 0.428 50 G N 0.431 109.407 108.800 0.294 0.000 2.450 50 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 50 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 50 G C 1.458 176.422 174.900 0.106 0.000 1.130 50 G CA 1.191 46.477 45.100 0.309 0.000 0.760 50 G HN 0.369 nan 8.290 nan 0.000 0.557 51 E N 1.038 121.162 120.200 -0.128 0.000 2.110 51 E HA -0.045 4.306 4.350 0.001 0.000 0.193 51 E C 1.675 178.222 176.600 -0.089 0.000 0.988 51 E CA 1.460 57.664 56.400 -0.327 0.000 0.804 51 E CB -0.108 29.416 29.700 -0.293 0.000 0.745 51 E HN 0.359 nan 8.360 nan 0.000 0.458 52 D N -0.793 119.618 120.400 0.018 0.000 2.431 52 D HA 0.034 4.674 4.640 0.001 0.000 0.227 52 D C 1.586 177.976 176.300 0.150 0.000 1.030 52 D CA 0.428 54.471 54.000 0.073 0.000 0.897 52 D CB 0.160 41.006 40.800 0.076 0.000 1.058 52 D HN 0.035 nan 8.370 nan 0.000 0.500 53 Q N -0.579 119.324 119.800 0.172 0.000 2.378 53 Q HA 0.111 4.452 4.340 0.001 0.000 0.216 53 Q C 1.674 177.688 176.000 0.024 0.000 0.892 53 Q CA -0.160 55.739 55.803 0.160 0.000 0.931 53 Q CB 0.258 29.077 28.738 0.135 0.000 1.086 53 Q HN 0.239 nan 8.270 nan 0.000 0.528 54 F N 2.960 122.904 119.950 -0.010 0.000 2.069 54 F HA -0.225 4.303 4.527 0.001 0.000 0.298 54 F C 1.357 177.129 175.800 -0.048 0.000 1.113 54 F CA 1.780 59.759 58.000 -0.035 0.000 1.214 54 F CB 0.091 39.083 39.000 -0.013 0.000 0.978 54 F HN -0.001 nan 8.300 nan 0.000 0.474 55 D N -0.806 119.663 120.400 0.115 0.000 2.106 55 D HA -0.192 4.449 4.640 0.001 0.000 0.191 55 D C 0.884 177.172 176.300 -0.020 0.000 0.997 55 D CA 1.982 56.024 54.000 0.071 0.000 0.834 55 D CB -0.929 39.971 40.800 0.167 0.000 0.956 55 D HN 0.624 nan 8.370 nan 0.000 0.448 59 S N 0.589 116.200 115.700 -0.148 0.000 2.383 59 S HA -0.092 4.379 4.470 0.001 0.000 0.227 59 S C 1.833 176.462 174.600 0.048 0.000 1.026 59 S CA 1.567 59.760 58.200 -0.011 0.000 0.981 59 S CB -0.503 62.716 63.200 0.033 0.000 0.818 59 S HN 1.022 nan 8.310 nan 0.000 0.472 60 L N 1.599 122.835 121.223 0.022 0.000 2.005 60 L HA 0.177 4.518 4.340 0.001 0.000 0.207 60 L C 2.299 179.199 176.870 0.050 0.000 1.072 60 L CA 1.491 56.368 54.840 0.061 0.000 0.744 60 L CB -0.861 41.166 42.059 -0.053 0.000 0.895 60 L HN 0.335 nan 8.230 nan 0.000 0.433 61 L N -0.657 120.532 121.223 -0.058 0.000 2.012 61 L HA -0.253 4.088 4.340 0.001 0.000 0.210 61 L C 2.778 179.610 176.870 -0.064 0.000 1.073 61 L CA 1.401 56.193 54.840 -0.081 0.000 0.748 61 L CB -0.790 41.195 42.059 -0.122 0.000 0.891 61 L HN 0.402 nan 8.230 nan 0.000 0.431 62 Q N -0.855 118.919 119.800 -0.044 0.000 2.124 62 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 62 Q C 2.165 178.170 176.000 0.007 0.000 0.977 62 Q CA 1.711 57.493 55.803 -0.035 0.000 0.850 62 Q CB -0.357 28.371 28.738 -0.017 0.000 0.901 62 Q HN 0.458 nan 8.270 nan 0.000 0.429 63 F N 1.299 121.218 119.950 -0.052 0.000 2.102 63 F HA -0.166 4.362 4.527 0.001 0.000 0.298 63 F C 1.970 177.744 175.800 -0.043 0.000 1.105 63 F CA 1.083 59.068 58.000 -0.026 0.000 1.239 63 F CB -0.232 38.776 39.000 0.014 0.000 0.991 63 F HN -0.045 nan 8.300 nan 0.000 0.474 64 L N 0.112 121.349 121.223 0.023 0.000 2.353 64 L HA -0.158 4.183 4.340 0.001 0.000 0.220 64 L C 1.652 178.388 176.870 -0.223 0.000 1.133 64 L CA 1.310 56.077 54.840 -0.121 0.000 0.798 64 L CB -0.674 41.326 42.059 -0.099 0.000 0.922 64 L HN 0.363 nan 8.230 nan 0.000 0.445 65 S N -2.220 113.353 115.700 -0.212 0.000 2.663 65 S HA 0.154 4.625 4.470 0.001 0.000 0.243 65 S C 0.272 174.762 174.600 -0.183 0.000 1.009 65 S CA -0.850 57.223 58.200 -0.213 0.000 0.988 65 S CB 0.021 63.092 63.200 -0.215 0.000 0.896 65 S HN 0.461 nan 8.310 nan 0.000 0.502 66 Q N 0.651 120.320 119.800 -0.219 0.000 2.195 66 Q HA 0.735 5.076 4.340 0.001 0.000 0.250 66 Q C 0.481 176.376 176.000 -0.175 0.000 0.988 66 Q CA -0.569 55.131 55.803 -0.173 0.000 0.911 66 Q CB 1.068 29.709 28.738 -0.163 0.000 1.258 66 Q HN 0.554 nan 8.270 nan 0.000 0.475 67 G N 0.492 109.224 108.800 -0.113 0.000 2.698 67 G HA2 -0.186 3.775 3.960 0.001 0.000 0.225 67 G HA3 -0.186 3.775 3.960 0.001 0.000 0.225 67 G C -0.192 174.678 174.900 -0.050 0.000 1.345 67 G CA -0.387 44.660 45.100 -0.089 0.000 0.871 67 G HN 1.132 nan 8.290 nan 0.000 0.540 71 Q N 0.689 120.383 119.800 -0.176 0.000 2.302 71 Q HA 0.190 4.531 4.340 0.001 0.000 0.202 71 Q C 1.159 177.043 176.000 -0.194 0.000 0.936 71 Q CA 1.064 56.775 55.803 -0.154 0.000 0.886 71 Q CB 0.772 29.428 28.738 -0.137 0.000 0.986 71 Q HN 0.717 nan 8.270 nan 0.000 0.487 72 I N -2.936 117.474 120.570 -0.266 0.000 3.042 72 I HA 0.594 4.765 4.170 0.001 0.000 0.310 72 I C -2.767 173.045 176.117 -0.509 0.000 1.117 72 I CA -2.822 58.245 61.300 -0.389 0.000 1.003 72 I CB 2.310 40.114 38.000 -0.327 0.000 1.228 72 I HN -0.284 nan 8.210 nan 0.000 0.443 73 P HA 0.190 nan 4.420 nan 0.000 0.277 73 P C -1.228 175.815 177.300 -0.428 0.000 1.271 73 P CA -0.428 62.331 63.100 -0.569 0.000 0.795 73 P CB 0.459 31.791 31.700 -0.613 0.000 1.101 74 K N 0.141 120.416 120.400 -0.209 0.000 2.401 74 K HA 0.311 4.632 4.320 0.001 0.000 0.278 74 K C 0.207 176.745 176.600 -0.103 0.000 1.018 74 K CA -0.088 56.119 56.287 -0.134 0.000 0.981 74 K CB 0.203 32.690 32.500 -0.022 0.000 0.933 74 K HN 0.402 nan 8.250 nan 0.000 0.477 75 V N -0.417 119.396 119.914 -0.169 0.000 3.130 75 V HA 0.560 4.681 4.120 0.001 0.000 0.310 75 V C -0.192 175.811 176.094 -0.152 0.000 1.158 75 V CA -1.236 61.004 62.300 -0.101 0.000 1.029 75 V CB 1.758 33.528 31.823 -0.088 0.000 1.057 75 V HN 0.579 nan 8.190 nan 0.000 0.436 76 I N 2.569 123.083 120.570 -0.093 0.000 2.325 76 I HA 0.437 4.608 4.170 0.001 0.000 0.291 76 I C -0.431 175.625 176.117 -0.101 0.000 1.019 76 I CA -0.240 60.982 61.300 -0.129 0.000 1.302 76 I CB 1.189 39.125 38.000 -0.108 0.000 1.401 76 I HN 0.481 nan 8.210 nan 0.000 0.485 77 I N 7.173 127.709 120.570 -0.056 0.000 2.321 77 I HA 0.316 4.487 4.170 0.001 0.000 0.291 77 I C -0.504 175.670 176.117 0.095 0.000 0.998 77 I CA -0.730 60.583 61.300 0.022 0.000 1.227 77 I CB 1.488 39.522 38.000 0.056 0.000 1.368 77 I HN 0.176 nan 8.210 nan 0.000 0.466 78 V N 5.428 125.338 119.914 -0.006 0.000 2.357 78 V HA 0.503 4.624 4.120 0.001 0.000 0.284 78 V C 0.575 176.776 176.094 0.178 0.000 1.018 78 V CA -0.505 61.787 62.300 -0.014 0.000 0.841 78 V CB 1.481 33.081 31.823 -0.372 0.000 0.991 78 V HN 0.900 nan 8.190 nan 0.000 0.437 79 G N 5.398 114.307 108.800 0.181 0.000 2.335 79 G HA2 0.675 4.636 3.960 0.001 0.000 0.314 79 G HA3 0.675 4.636 3.960 0.001 0.000 0.314 79 G C -0.594 174.423 174.900 0.195 0.000 1.129 79 G CA -0.471 44.776 45.100 0.245 0.000 0.912 79 G HN 0.651 nan 8.290 nan 0.000 0.443 80 I N 2.616 123.386 120.570 0.333 0.000 2.321 80 I HA 0.233 4.403 4.170 0.001 0.000 0.291 80 I C 0.290 176.674 176.117 0.445 0.000 0.998 80 I CA -0.689 60.840 61.300 0.381 0.000 1.227 80 I CB 0.894 39.194 38.000 0.501 0.000 1.368 80 I HN 0.488 nan 8.210 nan 0.000 0.466 81 H N 4.832 124.027 119.070 0.207 0.000 2.551 81 H HA 0.280 4.837 4.556 0.001 0.000 0.358 81 H C -0.221 175.163 175.328 0.093 0.000 1.151 81 H CA -0.960 55.156 56.048 0.113 0.000 1.374 81 H CB 0.983 30.770 29.762 0.043 0.000 1.473 81 H HN 0.511 nan 8.280 nan 0.000 0.574 82 N N 0.302 119.072 118.700 0.117 0.000 2.515 82 N HA 0.046 4.787 4.740 0.001 0.000 0.279 82 N C 0.771 176.234 175.510 -0.078 0.000 1.164 82 N CA 0.082 53.086 53.050 -0.077 0.000 0.982 82 N CB 1.930 40.271 38.487 -0.244 0.000 1.170 82 N HN 0.742 nan 8.380 nan 0.000 0.474 83 T N -2.096 112.370 114.554 -0.147 0.000 3.463 83 T HA 0.135 4.485 4.350 0.001 0.000 0.203 83 T C 0.391 174.971 174.700 -0.201 0.000 0.955 83 T CA -0.092 61.926 62.100 -0.136 0.000 1.230 83 T CB -0.180 68.616 68.868 -0.119 0.000 1.392 83 T HN 0.300 nan 8.240 nan 0.000 0.361 84 N N 2.173 120.728 118.700 -0.242 0.000 2.678 84 N HA 0.327 5.068 4.740 0.001 0.000 0.231 84 N C -0.110 175.174 175.510 -0.378 0.000 1.038 84 N CA -0.425 52.453 53.050 -0.286 0.000 0.932 84 N CB 0.542 38.854 38.487 -0.293 0.000 1.176 84 N HN 0.449 nan 8.380 nan 0.000 0.511 88 D N -0.019 120.258 120.400 -0.205 0.000 2.305 88 D HA 0.009 4.650 4.640 0.001 0.000 0.206 88 D C 0.768 177.057 176.300 -0.018 0.000 0.974 88 D CA 0.908 54.804 54.000 -0.173 0.000 0.871 88 D CB 0.222 40.700 40.800 -0.537 0.000 0.947 88 D HN 0.261 nan 8.370 nan 0.000 0.516 89 Y N 0.671 120.759 120.300 -0.353 0.000 2.458 89 Y HA 0.144 4.694 4.550 0.001 0.000 0.256 89 Y C 0.688 176.434 175.900 -0.256 0.000 1.159 89 Y CA -0.441 57.501 58.100 -0.263 0.000 1.261 89 Y CB -0.212 38.114 38.460 -0.224 0.000 1.119 89 Y HN -0.190 nan 8.280 nan 0.000 0.524 90 T N -1.382 113.065 114.554 -0.179 0.000 2.771 90 T HA 0.291 4.642 4.350 0.001 0.000 0.281 90 T C -2.031 172.564 174.700 -0.175 0.000 0.982 90 T CA -2.274 59.613 62.100 -0.356 0.000 0.978 90 T CB 2.667 71.155 68.868 -0.633 0.000 0.930 90 T HN -0.133 nan 8.240 nan 0.000 0.447 91 P HA 0.085 nan 4.420 nan 0.000 0.224 91 P C 0.572 177.857 177.300 -0.025 0.000 1.157 91 P CA 0.532 63.518 63.100 -0.191 0.000 0.799 91 P CB 0.093 31.481 31.700 -0.520 0.000 0.809 92 T N -3.246 111.348 114.554 0.066 0.000 2.916 92 T HA 0.437 4.787 4.350 0.001 0.000 0.292 92 T C -1.019 173.866 174.700 0.308 0.000 1.055 92 T CA -0.721 61.511 62.100 0.219 0.000 1.009 92 T CB 1.521 70.568 68.868 0.299 0.000 1.118 92 T HN -0.059 nan 8.240 nan 0.000 0.497 93 H N 0.186 119.345 119.070 0.148 0.000 2.489 93 H HA 0.677 5.234 4.556 0.001 0.000 0.322 93 H C -0.440 174.933 175.328 0.074 0.000 1.091 93 H CA 0.325 56.449 56.048 0.127 0.000 1.291 93 H CB 1.063 30.870 29.762 0.074 0.000 1.436 93 H HN 0.942 nan 8.280 nan 0.000 0.480 94 T N 4.562 118.824 114.554 -0.487 0.000 2.885 94 T HA 0.234 4.585 4.350 0.001 0.000 0.322 94 T C 0.057 174.616 174.700 -0.234 0.000 1.387 94 T CA -0.715 61.142 62.100 -0.404 0.000 1.041 94 T CB 0.683 69.390 68.868 -0.268 0.000 1.287 94 T HN 0.636 nan 8.240 nan 0.000 0.491 95 L N 2.950 124.089 121.223 -0.139 0.000 2.640 95 L HA 0.396 4.737 4.340 0.001 0.000 0.230 95 L C 0.399 177.251 176.870 -0.030 0.000 1.123 95 L CA -0.184 54.666 54.840 0.017 0.000 0.900 95 L CB 0.668 42.709 42.059 -0.031 0.000 1.146 95 L HN 0.510 nan 8.230 nan 0.000 0.484 96 V N -3.063 116.838 119.914 -0.023 0.000 3.001 96 V HA 0.528 4.648 4.120 0.001 0.000 0.314 96 V C -0.122 175.951 176.094 -0.036 0.000 1.099 96 V CA -1.128 61.107 62.300 -0.109 0.000 0.989 96 V CB 2.178 33.943 31.823 -0.097 0.000 1.040 96 V HN -0.055 nan 8.190 nan 0.000 0.434 97 L N 2.388 123.541 121.223 -0.117 0.000 2.468 97 L HA 0.422 4.763 4.340 0.001 0.000 0.254 97 L C -1.408 175.405 176.870 -0.095 0.000 1.171 97 L CA -1.479 53.334 54.840 -0.045 0.000 0.809 97 L CB 0.876 42.788 42.059 -0.246 0.000 1.155 97 L HN 0.452 nan 8.230 nan 0.000 0.473 98 P HA -0.157 nan 4.420 nan 0.000 0.219 98 P C 1.321 178.534 177.300 -0.145 0.000 1.146 98 P CA 1.191 64.257 63.100 -0.056 0.000 0.808 98 P CB 0.078 31.780 31.700 0.003 0.000 0.779 99 S N -2.106 113.324 115.700 -0.450 0.000 2.481 99 S HA 0.100 4.571 4.470 0.001 0.000 0.231 99 S C 1.843 176.366 174.600 -0.128 0.000 0.996 99 S CA 0.943 58.969 58.200 -0.290 0.000 0.942 99 S CB -1.225 61.690 63.200 -0.476 0.000 0.768 99 S HN 0.302 nan 8.310 nan 0.000 0.520 100 G N 1.081 109.802 108.800 -0.131 0.000 2.213 100 G HA2 -0.219 3.742 3.960 0.001 0.000 0.236 100 G HA3 -0.219 3.742 3.960 0.001 0.000 0.236 100 G C -0.141 174.693 174.900 -0.110 0.000 0.991 100 G CA -0.117 44.930 45.100 -0.089 0.000 0.629 100 G HN 0.511 nan 8.290 nan 0.000 0.517 101 N N 1.287 119.896 118.700 -0.152 0.000 2.525 101 N HA 0.368 5.109 4.740 0.001 0.000 0.271 101 N C 0.399 175.798 175.510 -0.184 0.000 1.194 101 N CA -0.065 52.892 53.050 -0.154 0.000 0.964 101 N CB 0.635 39.018 38.487 -0.172 0.000 1.126 101 N HN 0.128 nan 8.380 nan 0.000 0.452 102 K N 0.760 121.057 120.400 -0.171 0.000 2.382 102 K HA 0.165 4.486 4.320 0.001 0.000 0.275 102 K C 0.789 177.189 176.600 -0.333 0.000 1.009 102 K CA -0.140 56.021 56.287 -0.209 0.000 0.970 102 K CB 0.281 32.694 32.500 -0.145 0.000 0.934 102 K HN 0.650 nan 8.250 nan 0.000 0.479 103 G N 1.823 110.271 108.800 -0.586 0.000 2.621 103 G HA2 0.047 4.008 3.960 0.001 0.000 0.271 103 G HA3 0.047 4.008 3.960 0.001 0.000 0.271 103 G C 0.039 174.632 174.900 -0.513 0.000 1.236 103 G CA -0.656 43.810 45.100 -1.057 0.000 0.958 103 G HN 0.733 nan 8.290 nan 0.000 0.512 104 N N -0.490 118.040 118.700 -0.283 0.000 2.371 104 N HA 0.192 4.933 4.740 0.001 0.000 0.243 104 N C -2.018 173.532 175.510 0.068 0.000 1.287 104 N CA -1.069 51.966 53.050 -0.026 0.000 0.911 104 N CB 0.222 38.747 38.487 0.063 0.000 1.142 104 N HN 0.069 nan 8.380 nan 0.000 0.451 105 P HA -0.131 nan 4.420 nan 0.000 0.222 105 P C 0.463 177.834 177.300 0.118 0.000 1.142 105 P CA 1.230 64.369 63.100 0.065 0.000 0.788 105 P CB 0.107 31.832 31.700 0.042 0.000 0.767 106 Q N -2.768 117.144 119.800 0.186 0.000 2.482 106 Q HA -0.038 4.303 4.340 0.001 0.000 0.209 106 Q C 1.147 177.282 176.000 0.224 0.000 0.961 106 Q CA 0.612 56.557 55.803 0.236 0.000 0.945 106 Q CB -0.863 27.968 28.738 0.156 0.000 1.012 106 Q HN 0.356 nan 8.270 nan 0.000 0.515 107 Y N 1.329 121.657 120.300 0.046 0.000 2.421 107 Y HA -0.212 4.338 4.550 0.001 0.000 0.292 107 Y C 2.180 178.107 175.900 0.045 0.000 1.136 107 Y CA 1.388 59.526 58.100 0.063 0.000 1.255 107 Y CB -0.244 38.248 38.460 0.055 0.000 0.991 107 Y HN 0.368 nan 8.280 nan 0.000 0.552 108 Q N -0.714 119.141 119.800 0.091 0.000 2.291 108 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 108 Q C 0.681 176.645 176.000 -0.059 0.000 0.976 108 Q CA 2.124 57.927 55.803 0.000 0.000 0.875 108 Q CB -0.717 27.885 28.738 -0.227 0.000 0.927 108 Q HN 0.577 nan 8.270 nan 0.000 0.450 109 H N 1.222 120.370 119.070 0.131 0.000 2.539 109 H HA 0.117 4.673 4.556 0.001 0.000 0.269 109 H C 0.366 175.741 175.328 0.078 0.000 0.980 109 H CA 0.500 56.586 56.048 0.064 0.000 1.152 109 H CB 0.339 30.094 29.762 -0.010 0.000 1.407 109 H HN 0.355 nan 8.280 nan 0.000 0.564 110 T N -1.240 113.450 114.554 0.227 0.000 2.906 110 T HA 0.284 4.635 4.350 0.001 0.000 0.320 110 T C 1.521 176.375 174.700 0.257 0.000 1.088 110 T CA 0.399 62.601 62.100 0.170 0.000 1.120 110 T CB 0.985 69.957 68.868 0.174 0.000 1.000 110 T HN 0.531 nan 8.240 nan 0.000 0.550 111 G N 0.587 109.468 108.800 0.136 0.000 2.154 111 G HA2 -0.035 3.926 3.960 0.001 0.000 0.186 111 G HA3 -0.035 3.926 3.960 0.001 0.000 0.186 111 G C 0.626 175.576 174.900 0.082 0.000 1.000 111 G CA -0.038 45.142 45.100 0.133 0.000 0.664 111 G HN 1.379 nan 8.290 nan 0.000 0.513 112 G N -0.028 108.806 108.800 0.058 0.000 3.371 112 G HA2 0.556 4.517 3.960 0.001 0.000 0.248 112 G HA3 0.556 4.517 3.960 0.001 0.000 0.248 112 G C 1.445 176.417 174.900 0.119 0.000 1.161 112 G CA 1.536 46.682 45.100 0.077 0.000 0.796 112 G HN 1.280 nan 8.290 nan 0.000 0.539 113 A N 0.703 123.579 122.820 0.095 0.000 1.972 113 A HA 0.140 4.460 4.320 0.001 0.000 0.219 113 A C 2.553 180.256 177.584 0.200 0.000 1.169 113 A CA 1.925 54.055 52.037 0.155 0.000 0.635 113 A CB -0.573 18.456 19.000 0.049 0.000 0.810 113 A HN 0.437 nan 8.150 nan 0.000 0.446 114 G N -0.252 108.632 108.800 0.141 0.000 2.421 114 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 114 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 114 G C 1.766 176.752 174.900 0.143 0.000 1.171 114 G CA 0.988 46.165 45.100 0.128 0.000 0.775 114 G HN 0.567 nan 8.290 nan 0.000 0.543 115 R N -0.798 119.795 120.500 0.155 0.000 2.092 115 R HA 0.068 4.409 4.340 0.001 0.000 0.231 115 R C 2.260 178.705 176.300 0.241 0.000 1.119 115 R CA 1.039 57.236 56.100 0.162 0.000 0.970 115 R CB -0.525 29.854 30.300 0.132 0.000 0.864 115 R HN 0.413 nan 8.270 nan 0.000 0.440 116 F N 1.206 121.244 119.950 0.146 0.000 2.134 116 F HA -0.108 4.420 4.527 0.001 0.000 0.299 116 F C 1.659 177.626 175.800 0.277 0.000 1.097 116 F CA 1.326 59.467 58.000 0.235 0.000 1.264 116 F CB -0.133 38.991 39.000 0.206 0.000 1.001 116 F HN -0.104 nan 8.300 nan 0.000 0.479 117 L N 0.037 121.321 121.223 0.102 0.000 2.083 117 L HA -0.222 4.119 4.340 0.001 0.000 0.209 117 L C 2.160 178.999 176.870 -0.052 0.000 1.083 117 L CA 1.414 56.245 54.840 -0.015 0.000 0.752 117 L CB -0.796 41.326 42.059 0.105 0.000 0.899 117 L HN 0.065 nan 8.230 nan 0.000 0.433 118 D N -0.311 120.106 120.400 0.029 0.000 2.117 118 D HA -0.238 4.403 4.640 0.001 0.000 0.197 118 D C 1.879 178.172 176.300 -0.013 0.000 0.987 118 D CA 1.183 55.190 54.000 0.013 0.000 0.829 118 D CB -0.265 40.571 40.800 0.059 0.000 0.961 118 D HN 0.268 nan 8.370 nan 0.000 0.460 119 F N 1.570 121.460 119.950 -0.100 0.000 2.120 119 F HA -0.191 4.337 4.527 0.001 0.000 0.300 119 F C 2.033 177.717 175.800 -0.194 0.000 1.095 119 F CA 1.225 59.152 58.000 -0.122 0.000 1.249 119 F CB -0.470 38.473 39.000 -0.095 0.000 0.995 119 F HN -0.103 nan 8.300 nan 0.000 0.480 120 I N 0.436 120.539 120.570 -0.778 0.000 2.202 120 I HA -0.246 3.925 4.170 0.001 0.000 0.242 120 I C 2.366 178.136 176.117 -0.579 0.000 1.091 120 I CA 1.804 62.586 61.300 -0.864 0.000 1.368 120 I CB -0.597 37.034 38.000 -0.616 0.000 1.058 120 I HN 0.213 nan 8.210 nan 0.000 0.410 121 E N 0.507 120.475 120.200 -0.386 0.000 2.112 121 E HA -0.137 4.214 4.350 0.001 0.000 0.190 121 E C 1.957 178.425 176.600 -0.220 0.000 0.979 121 E CA 0.717 56.938 56.400 -0.298 0.000 0.814 121 E CB 0.148 29.723 29.700 -0.207 0.000 0.762 121 E HN 0.332 nan 8.360 nan 0.000 0.460 122 K N 0.358 120.651 120.400 -0.178 0.000 2.284 122 K HA 0.071 4.392 4.320 0.001 0.000 0.198 122 K C 1.387 177.924 176.600 -0.105 0.000 1.048 122 K CA 0.657 56.881 56.287 -0.106 0.000 0.987 122 K CB 0.501 32.974 32.500 -0.045 0.000 0.800 122 K HN 0.165 nan 8.250 nan 0.000 0.486 123 E N -0.221 119.875 120.200 -0.173 0.000 2.756 123 E HA 0.037 4.388 4.350 0.001 0.000 0.192 123 E C 1.659 178.113 176.600 -0.243 0.000 1.022 123 E CA -0.196 56.125 56.400 -0.133 0.000 1.224 123 E CB -0.139 29.572 29.700 0.019 0.000 1.252 123 E HN -0.101 nan 8.360 nan 0.000 0.494 124 L N 1.958 122.854 121.223 -0.545 0.000 1.976 124 L HA -0.080 4.260 4.340 0.001 0.000 0.209 124 L C 2.304 178.984 176.870 -0.318 0.000 1.071 124 L CA 2.358 56.875 54.840 -0.538 0.000 0.746 124 L CB -0.662 40.840 42.059 -0.927 0.000 0.890 124 L HN 0.158 nan 8.230 nan 0.000 0.432 125 A N -0.159 122.471 122.820 -0.316 0.000 1.883 125 A HA -0.118 4.203 4.320 0.001 0.000 0.217 125 A C 0.082 177.602 177.584 -0.107 0.000 1.186 125 A CA 1.977 53.921 52.037 -0.155 0.000 0.624 125 A CB -2.175 16.670 19.000 -0.258 0.000 0.822 125 A HN 0.455 nan 8.150 nan 0.000 0.444 126 P HA -0.158 nan 4.420 nan 0.000 0.216 126 P C 1.871 179.144 177.300 -0.044 0.000 1.150 126 P CA 1.848 64.903 63.100 -0.076 0.000 0.843 126 P CB -0.119 31.536 31.700 -0.075 0.000 0.787 127 S N -1.218 114.451 115.700 -0.051 0.000 2.355 127 S HA -0.102 4.369 4.470 0.001 0.000 0.222 127 S C 1.890 176.497 174.600 0.012 0.000 1.031 127 S CA 0.861 59.057 58.200 -0.007 0.000 0.993 127 S CB -0.823 62.383 63.200 0.010 0.000 0.859 127 S HN -0.147 nan 8.310 nan 0.000 0.453 128 I N 1.854 122.415 120.570 -0.014 0.000 2.179 128 I HA -0.131 4.040 4.170 0.001 0.000 0.242 128 I C 2.375 178.499 176.117 0.012 0.000 1.088 128 I CA 1.571 62.870 61.300 -0.000 0.000 1.357 128 I CB -1.442 36.539 38.000 -0.032 0.000 1.051 128 I HN 0.483 nan 8.210 nan 0.000 0.409 129 E N 0.673 120.876 120.200 0.005 0.000 2.204 129 E HA -0.145 4.206 4.350 0.001 0.000 0.194 129 E C 2.158 178.770 176.600 0.020 0.000 0.989 129 E CA 1.408 57.815 56.400 0.012 0.000 0.824 129 E CB -0.035 29.661 29.700 -0.006 0.000 0.756 129 E HN 0.519 nan 8.360 nan 0.000 0.477 130 S N 0.187 115.897 115.700 0.017 0.000 2.470 130 S HA -0.075 4.396 4.470 0.001 0.000 0.225 130 S C 1.821 176.444 174.600 0.039 0.000 1.006 130 S CA 0.460 58.674 58.200 0.023 0.000 0.934 130 S CB 0.126 63.337 63.200 0.017 0.000 0.778 130 S HN 0.184 nan 8.310 nan 0.000 0.517 131 Q N 0.076 119.904 119.800 0.046 0.000 2.349 131 Q HA 0.414 4.754 4.340 0.001 0.000 0.209 131 Q C 0.078 176.128 176.000 0.084 0.000 0.920 131 Q CA 0.395 56.233 55.803 0.058 0.000 0.901 131 Q CB 0.241 29.012 28.738 0.055 0.000 1.021 131 Q HN 0.495 nan 8.270 nan 0.000 0.519 132 L N 0.202 121.475 121.223 0.084 0.000 2.303 132 L HA 0.481 4.821 4.340 0.001 0.000 0.266 132 L C -0.236 176.742 176.870 0.180 0.000 1.011 132 L CA -1.031 53.898 54.840 0.148 0.000 0.818 132 L CB 1.595 43.679 42.059 0.042 0.000 1.326 132 L HN -0.116 nan 8.230 nan 0.000 0.435 133 R N 1.143 121.828 120.500 0.310 0.000 2.308 133 R HA 0.237 4.578 4.340 0.001 0.000 0.325 133 R C -0.436 175.988 176.300 0.208 0.000 1.161 133 R CA -0.257 55.969 56.100 0.210 0.000 1.022 133 R CB 0.238 30.633 30.300 0.158 0.000 1.091 133 R HN 0.637 nan 8.270 nan 0.000 0.497 134 T N -1.004 113.617 114.554 0.112 0.000 2.895 134 T HA 0.169 4.520 4.350 0.001 0.000 0.283 134 T C 0.784 175.501 174.700 0.029 0.000 1.014 134 T CA -1.046 61.104 62.100 0.084 0.000 1.037 134 T CB 1.447 70.348 68.868 0.055 0.000 1.006 134 T HN 0.518 nan 8.240 nan 0.000 0.468 135 N N 0.319 119.029 118.700 0.017 0.000 2.203 135 N HA 0.276 5.017 4.740 0.001 0.000 0.207 135 N C 1.391 176.883 175.510 -0.030 0.000 1.130 135 N CA 0.254 53.292 53.050 -0.019 0.000 0.861 135 N CB 0.033 38.496 38.487 -0.041 0.000 1.005 135 N HN 1.261 nan 8.380 nan 0.000 0.507 136 G N -0.144 108.630 108.800 -0.043 0.000 2.194 136 G HA2 -0.198 3.763 3.960 0.001 0.000 0.236 136 G HA3 -0.198 3.763 3.960 0.001 0.000 0.236 136 G C -0.448 174.388 174.900 -0.107 0.000 0.987 136 G CA 0.157 45.184 45.100 -0.122 0.000 0.635 136 G HN 0.261 nan 8.290 nan 0.000 0.520 137 I N 2.280 122.852 120.570 0.002 0.000 2.297 137 I HA 0.376 4.547 4.170 0.001 0.000 0.291 137 I C -0.517 175.683 176.117 0.139 0.000 1.033 137 I CA -0.909 60.443 61.300 0.088 0.000 1.253 137 I CB 0.591 38.619 38.000 0.047 0.000 1.396 137 I HN 0.055 nan 8.210 nan 0.000 0.476 138 N N 6.096 124.903 118.700 0.177 0.000 2.342 138 N HA 0.520 5.261 4.740 0.001 0.000 0.293 138 N C -0.779 174.938 175.510 0.346 0.000 1.026 138 N CA -0.372 52.837 53.050 0.264 0.000 0.857 138 N CB 3.264 41.846 38.487 0.159 0.000 1.256 138 N HN 0.160 nan 8.380 nan 0.000 0.484 139 V N 2.178 122.309 119.914 0.362 0.000 2.555 139 V HA 0.432 4.552 4.120 0.001 0.000 0.302 139 V C -0.430 175.758 176.094 0.157 0.000 1.038 139 V CA -0.843 61.571 62.300 0.190 0.000 0.887 139 V CB 2.060 33.966 31.823 0.138 0.000 0.991 139 V HN 0.452 nan 8.190 nan 0.000 0.434 140 L N 5.857 126.965 121.223 -0.193 0.000 2.313 140 L HA 0.718 5.059 4.340 0.001 0.000 0.283 140 L C -0.612 176.228 176.870 -0.050 0.000 1.013 140 L CA -0.051 54.611 54.840 -0.296 0.000 0.816 140 L CB 1.833 43.320 42.059 -0.954 0.000 1.236 140 L HN 0.450 nan 8.230 nan 0.000 0.419 141 V N 4.832 124.770 119.914 0.041 0.000 2.350 141 V HA 0.787 4.907 4.120 0.001 0.000 0.285 141 V C 0.453 176.607 176.094 0.101 0.000 1.014 141 V CA -0.302 62.051 62.300 0.089 0.000 0.831 141 V CB 1.066 32.942 31.823 0.089 0.000 1.000 141 V HN 0.910 nan 8.190 nan 0.000 0.433 142 G N 2.738 111.601 108.800 0.106 0.000 2.530 142 G HA2 0.574 4.534 3.960 0.001 0.000 0.316 142 G HA3 0.574 4.534 3.960 0.001 0.000 0.316 142 G C -1.292 173.710 174.900 0.169 0.000 1.298 142 G CA -0.379 44.774 45.100 0.088 0.000 0.948 142 G HN 0.734 nan 8.290 nan 0.000 0.486 143 H N 2.098 121.226 119.070 0.096 0.000 2.572 143 H HA 0.606 5.162 4.556 0.001 0.000 0.359 143 H C 0.601 176.014 175.328 0.142 0.000 1.134 143 H CA 0.379 56.494 56.048 0.111 0.000 1.187 143 H CB 2.135 31.960 29.762 0.106 0.000 1.597 143 H HN 0.801 nan 8.280 nan 0.000 0.524 144 S N 2.551 117.958 115.700 -0.488 0.000 3.961 144 S HA -0.335 4.135 4.470 0.001 0.000 0.627 144 S C 1.277 175.843 174.600 -0.057 0.000 2.148 144 S CA 1.326 59.407 58.200 -0.199 0.000 4.099 144 S CB -1.416 61.689 63.200 -0.158 0.000 0.219 144 S HN 0.632 nan 8.310 nan 0.000 0.744 145 F N 2.185 122.146 119.950 0.019 0.000 2.192 145 F HA 0.022 4.550 4.527 0.001 0.000 0.301 145 F C 2.529 178.304 175.800 -0.041 0.000 1.079 145 F CA 1.636 59.615 58.000 -0.036 0.000 1.303 145 F CB -0.910 38.085 39.000 -0.009 0.000 1.024 145 F HN 0.574 nan 8.300 nan 0.000 0.494 146 G N -0.438 108.467 108.800 0.175 0.000 2.448 146 G HA2 -0.169 3.791 3.960 0.001 0.000 0.219 146 G HA3 -0.169 3.791 3.960 0.001 0.000 0.219 146 G C 2.020 176.835 174.900 -0.141 0.000 1.127 146 G CA 0.783 45.741 45.100 -0.237 0.000 0.766 146 G HN 0.517 nan 8.290 nan 0.000 0.552 147 G N 0.849 109.625 108.800 -0.040 0.000 2.432 147 G HA2 -0.133 3.828 3.960 0.001 0.000 0.219 147 G HA3 -0.133 3.828 3.960 0.001 0.000 0.219 147 G C 1.715 176.578 174.900 -0.062 0.000 1.135 147 G CA 0.573 45.661 45.100 -0.021 0.000 0.767 147 G HN 0.451 nan 8.290 nan 0.000 0.550 148 L N 0.224 121.382 121.223 -0.109 0.000 2.217 148 L HA -0.032 4.309 4.340 0.001 0.000 0.211 148 L C 2.889 179.691 176.870 -0.112 0.000 1.107 148 L CA 0.133 54.902 54.840 -0.119 0.000 0.783 148 L CB -0.242 41.687 42.059 -0.217 0.000 0.919 148 L HN 0.084 nan 8.230 nan 0.000 0.442 149 V N 0.060 119.887 119.914 -0.146 0.000 2.307 149 V HA -0.154 3.966 4.120 0.001 0.000 0.245 149 V C 1.825 177.868 176.094 -0.084 0.000 1.045 149 V CA 1.070 63.308 62.300 -0.103 0.000 1.024 149 V CB -0.865 30.858 31.823 -0.166 0.000 0.651 149 V HN 0.419 nan 8.190 nan 0.000 0.449 153 A N 1.286 124.094 122.820 -0.019 0.000 1.883 153 A HA -0.091 4.230 4.320 0.001 0.000 0.217 153 A C 2.129 179.719 177.584 0.009 0.000 1.186 153 A CA 1.819 53.895 52.037 0.065 0.000 0.624 153 A CB -0.769 18.339 19.000 0.180 0.000 0.822 153 A HN 0.288 nan 8.150 nan 0.000 0.444 154 L N -0.342 120.688 121.223 -0.323 0.000 1.994 154 L HA -0.125 4.216 4.340 0.001 0.000 0.208 154 L C 2.526 179.459 176.870 0.105 0.000 1.071 154 L CA 2.386 57.128 54.840 -0.162 0.000 0.745 154 L CB -0.593 41.235 42.059 -0.385 0.000 0.892 154 L HN 0.454 nan 8.230 nan 0.000 0.431 155 R N -0.961 119.581 120.500 0.070 0.000 2.117 155 R HA -0.164 4.177 4.340 0.001 0.000 0.243 155 R C 1.357 177.721 176.300 0.107 0.000 1.143 155 R CA 1.885 58.053 56.100 0.114 0.000 0.968 155 R CB -0.382 29.973 30.300 0.092 0.000 0.863 155 R HN 0.640 nan 8.270 nan 0.000 0.444 156 T N -2.123 112.496 114.554 0.108 0.000 3.223 156 T HA 0.124 4.475 4.350 0.001 0.000 0.259 156 T C -0.331 174.435 174.700 0.111 0.000 1.015 156 T CA 0.006 62.166 62.100 0.099 0.000 0.908 156 T CB 0.151 69.078 68.868 0.099 0.000 1.054 156 T HN 0.216 nan 8.240 nan 0.000 0.567 157 D N 1.358 121.844 120.400 0.144 0.000 2.751 157 D HA -0.126 4.515 4.640 0.001 0.000 0.233 157 D C -0.312 176.088 176.300 0.168 0.000 1.149 157 D CA 0.536 54.635 54.000 0.164 0.000 0.682 157 D CB -0.901 39.962 40.800 0.105 0.000 1.068 157 D HN 0.395 nan 8.370 nan 0.000 0.429 158 R N 0.533 121.155 120.500 0.204 0.000 2.458 158 R HA 0.084 4.425 4.340 0.001 0.000 0.303 158 R C -1.016 175.391 176.300 0.178 0.000 1.013 158 R CA -1.171 55.037 56.100 0.181 0.000 1.026 158 R CB -0.280 30.164 30.300 0.240 0.000 0.948 158 R HN 0.162 nan 8.270 nan 0.000 0.417 159 P HA -0.104 nan 4.420 nan 0.000 0.229 159 P C 1.200 178.516 177.300 0.027 0.000 1.160 159 P CA 0.311 63.462 63.100 0.085 0.000 0.777 159 P CB 0.289 32.024 31.700 0.059 0.000 0.814 160 L N -0.678 120.466 121.223 -0.132 0.000 2.046 160 L HA 0.038 4.379 4.340 0.001 0.000 0.208 160 L C 0.622 177.278 176.870 -0.355 0.000 1.077 160 L CA 1.540 56.160 54.840 -0.367 0.000 0.747 160 L CB -1.024 40.570 42.059 -0.775 0.000 0.896 160 L HN -0.264 nan 8.230 nan 0.000 0.432 161 F N -0.860 119.079 119.950 -0.019 0.000 2.421 161 F HA 0.309 4.837 4.527 0.001 0.000 0.337 161 F C 1.538 177.278 175.800 -0.100 0.000 1.105 161 F CA -0.016 57.904 58.000 -0.133 0.000 1.049 161 F CB 1.186 39.950 39.000 -0.393 0.000 1.139 161 F HN -0.032 nan 8.300 nan 0.000 0.479 162 S N 0.689 116.471 115.700 0.137 0.000 2.502 162 S HA 0.636 5.107 4.470 0.001 0.000 0.215 162 S C 0.387 174.966 174.600 -0.035 0.000 1.009 162 S CA 0.191 58.476 58.200 0.142 0.000 0.908 162 S CB 0.219 63.631 63.200 0.353 0.000 0.801 162 S HN 0.659 nan 8.310 nan 0.000 0.505 163 A N 0.452 123.163 122.820 -0.181 0.000 2.486 163 A HA 0.779 5.099 4.320 0.001 0.000 0.300 163 A C -1.835 175.505 177.584 -0.408 0.000 1.048 163 A CA -0.724 51.194 52.037 -0.198 0.000 0.696 163 A CB 1.056 20.016 19.000 -0.068 0.000 1.278 163 A HN 0.319 nan 8.150 nan 0.000 0.405 164 Y N 0.422 120.737 120.300 0.026 0.000 2.477 164 Y HA 0.633 5.184 4.550 0.001 0.000 0.347 164 Y C -0.675 175.273 175.900 0.080 0.000 0.981 164 Y CA -0.785 57.318 58.100 0.006 0.000 1.033 164 Y CB 2.194 40.647 38.460 -0.013 0.000 1.245 164 Y HN 0.489 nan 8.280 nan 0.000 0.455 165 L N 3.061 124.427 121.223 0.237 0.000 2.316 165 L HA 0.745 5.086 4.340 0.001 0.000 0.280 165 L C -0.363 176.654 176.870 0.245 0.000 1.006 165 L CA -0.473 54.533 54.840 0.275 0.000 0.836 165 L CB 1.466 43.645 42.059 0.201 0.000 1.221 165 L HN 0.775 nan 8.230 nan 0.000 0.418 166 A N 5.820 128.788 122.820 0.247 0.000 2.316 166 A HA 0.703 5.024 4.320 0.001 0.000 0.324 166 A C -0.637 177.059 177.584 0.188 0.000 1.375 166 A CA -0.388 51.753 52.037 0.173 0.000 0.882 166 A CB 0.010 19.088 19.000 0.130 0.000 1.152 166 A HN 0.620 nan 8.150 nan 0.000 0.512 167 L N 2.341 123.695 121.223 0.218 0.000 2.272 167 L HA 0.313 4.654 4.340 0.001 0.000 0.284 167 L C -0.133 176.883 176.870 0.244 0.000 1.045 167 L CA -0.550 54.454 54.840 0.273 0.000 0.842 167 L CB 0.436 42.702 42.059 0.346 0.000 1.224 167 L HN 0.790 nan 8.230 nan 0.000 0.430 168 D N 1.727 122.265 120.400 0.230 0.000 2.697 168 D HA -0.152 4.489 4.640 0.001 0.000 0.238 168 D C 0.070 176.552 176.300 0.304 0.000 1.152 168 D CA 0.635 54.810 54.000 0.291 0.000 0.666 168 D CB -0.304 40.746 40.800 0.417 0.000 1.037 168 D HN 0.572 nan 8.370 nan 0.000 0.423 169 T N 0.908 115.569 114.554 0.178 0.000 2.905 169 T HA 0.061 4.412 4.350 0.001 0.000 0.299 169 T C 0.942 175.712 174.700 0.118 0.000 1.024 169 T CA 0.248 62.399 62.100 0.085 0.000 1.151 169 T CB 0.658 69.545 68.868 0.032 0.000 0.987 169 T HN 0.145 nan 8.240 nan 0.000 0.535 170 S N 3.746 119.369 115.700 -0.128 0.000 4.085 170 S HA 0.113 4.583 4.470 0.001 0.000 0.189 170 S C 1.626 175.892 174.600 -0.557 0.000 1.392 170 S CA -0.351 57.577 58.200 -0.454 0.000 0.972 170 S CB -0.600 61.890 63.200 -1.183 0.000 1.482 170 S HN 0.525 nan 8.310 nan 0.000 0.446 171 L N 1.252 122.385 121.223 -0.150 0.000 2.353 171 L HA -0.085 4.255 4.340 0.001 0.000 0.220 171 L C 2.522 179.384 176.870 -0.014 0.000 1.133 171 L CA 0.772 55.553 54.840 -0.098 0.000 0.798 171 L CB -0.388 41.607 42.059 -0.108 0.000 0.922 171 L HN 0.774 nan 8.230 nan 0.000 0.445 172 W N -0.349 121.049 121.300 0.163 0.000 2.421 172 W HA -0.176 4.485 4.660 0.001 0.000 0.270 172 W C 0.898 177.568 176.519 0.252 0.000 1.233 172 W CA -0.526 56.994 57.345 0.292 0.000 1.226 172 W CB -1.135 28.586 29.460 0.434 0.000 1.121 172 W HN -0.034 nan 8.180 nan 0.000 0.579 173 F N 4.838 124.361 119.950 -0.711 0.000 2.578 173 F HA 0.069 4.597 4.527 0.001 0.000 0.381 173 F C 1.033 176.802 175.800 -0.052 0.000 1.069 173 F CA 0.851 58.508 58.000 -0.571 0.000 1.231 173 F CB 0.149 38.659 39.000 -0.817 0.000 1.086 173 F HN 0.004 nan 8.300 nan 0.000 0.564 174 D N 3.130 123.092 120.400 -0.729 0.000 2.751 174 D HA -0.230 4.411 4.640 0.001 0.000 0.233 174 D C -0.517 175.786 176.300 0.005 0.000 1.149 174 D CA 1.018 54.770 54.000 -0.413 0.000 0.682 174 D CB -1.002 39.490 40.800 -0.513 0.000 1.068 174 D HN 0.570 nan 8.370 nan 0.000 0.429 175 S N -0.779 114.988 115.700 0.112 0.000 2.562 175 S HA 0.612 5.083 4.470 0.001 0.000 0.275 175 S C -0.880 173.837 174.600 0.196 0.000 1.281 175 S CA -0.586 57.732 58.200 0.197 0.000 1.045 175 S CB 1.881 65.271 63.200 0.316 0.000 0.962 175 S HN 0.115 nan 8.310 nan 0.000 0.503 176 P HA 0.035 nan 4.420 nan 0.000 0.245 176 P C 0.998 178.356 177.300 0.097 0.000 1.206 176 P CA 0.611 63.785 63.100 0.123 0.000 0.781 176 P CB -0.093 31.667 31.700 0.101 0.000 0.994 177 H N 0.100 119.194 119.070 0.041 0.000 2.265 177 H HA -0.245 4.312 4.556 0.001 0.000 0.295 177 H C 2.004 177.364 175.328 0.052 0.000 1.084 177 H CA 2.215 58.288 56.048 0.041 0.000 1.261 177 H CB -0.899 28.891 29.762 0.046 0.000 1.360 177 H HN -0.010 nan 8.280 nan 0.000 0.487 178 Y N 0.062 120.336 120.300 -0.043 0.000 2.145 178 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 178 Y C 2.394 178.198 175.900 -0.159 0.000 1.145 178 Y CA 1.455 59.486 58.100 -0.115 0.000 1.148 178 Y CB -0.746 37.723 38.460 0.016 0.000 0.981 178 Y HN 0.365 nan 8.280 nan 0.000 0.507 179 L N -0.137 120.913 121.223 -0.289 0.000 2.079 179 L HA -0.210 4.130 4.340 0.001 0.000 0.210 179 L C 2.164 178.828 176.870 -0.344 0.000 1.081 179 L CA 2.648 57.252 54.840 -0.393 0.000 0.752 179 L CB -1.249 40.688 42.059 -0.204 0.000 0.896 179 L HN 0.274 nan 8.230 nan 0.000 0.433 180 T N -0.360 114.052 114.554 -0.236 0.000 2.746 180 T HA -0.139 4.212 4.350 0.001 0.000 0.267 180 T C 1.828 176.396 174.700 -0.220 0.000 1.039 180 T CA 1.496 63.492 62.100 -0.173 0.000 1.142 180 T CB -0.256 68.539 68.868 -0.122 0.000 0.866 180 T HN 0.162 nan 8.240 nan 0.000 0.444 181 L N 0.711 121.733 121.223 -0.334 0.000 2.079 181 L HA 0.014 4.355 4.340 0.001 0.000 0.210 181 L C 2.315 179.016 176.870 -0.281 0.000 1.081 181 L CA 1.326 55.989 54.840 -0.295 0.000 0.752 181 L CB -1.090 40.784 42.059 -0.309 0.000 0.896 181 L HN 0.277 nan 8.230 nan 0.000 0.433 182 L N -1.018 119.936 121.223 -0.449 0.000 2.027 182 L HA -0.226 4.115 4.340 0.001 0.000 0.206 182 L C 2.520 179.381 176.870 -0.015 0.000 1.074 182 L CA 1.247 55.908 54.840 -0.299 0.000 0.745 182 L CB -0.343 41.383 42.059 -0.556 0.000 0.898 182 L HN 0.346 nan 8.230 nan 0.000 0.433 183 E N -0.143 120.059 120.200 0.003 0.000 2.085 183 E HA -0.262 4.089 4.350 0.001 0.000 0.194 183 E C 2.016 178.627 176.600 0.017 0.000 0.994 183 E CA 1.317 57.776 56.400 0.098 0.000 0.801 183 E CB -0.045 29.685 29.700 0.050 0.000 0.743 183 E HN 0.509 nan 8.360 nan 0.000 0.453 184 E N 0.344 120.524 120.200 -0.033 0.000 2.118 184 E HA -0.240 4.111 4.350 0.001 0.000 0.195 184 E C 2.149 178.729 176.600 -0.034 0.000 0.992 184 E CA 0.909 57.285 56.400 -0.040 0.000 0.804 184 E CB -0.048 29.617 29.700 -0.058 0.000 0.741 184 E HN -0.022 nan 8.360 nan 0.000 0.458 185 R N 0.922 121.411 120.500 -0.019 0.000 2.075 185 R HA -0.107 4.233 4.340 0.001 0.000 0.232 185 R C 2.107 178.412 176.300 0.008 0.000 1.126 185 R CA 1.029 57.123 56.100 -0.011 0.000 0.963 185 R CB -0.694 29.635 30.300 0.049 0.000 0.858 185 R HN 0.004 nan 8.270 nan 0.000 0.435 186 V N -0.245 119.727 119.914 0.095 0.000 2.255 186 V HA -0.261 3.860 4.120 0.001 0.000 0.247 186 V C 2.319 178.420 176.094 0.012 0.000 1.051 186 V CA 2.004 64.368 62.300 0.107 0.000 1.018 186 V CB -0.518 31.305 31.823 -0.000 0.000 0.641 186 V HN 0.199 nan 8.190 nan 0.000 0.445 187 V N 0.044 119.944 119.914 -0.023 0.000 2.324 187 V HA -0.349 3.772 4.120 0.001 0.000 0.250 187 V C 2.433 178.490 176.094 -0.062 0.000 1.060 187 V CA 2.565 64.841 62.300 -0.041 0.000 1.042 187 V CB -0.733 31.068 31.823 -0.038 0.000 0.650 187 V HN 0.609 nan 8.190 nan 0.000 0.450 188 K N -0.312 120.035 120.400 -0.087 0.000 2.148 188 K HA -0.001 4.320 4.320 0.001 0.000 0.204 188 K C 1.468 177.950 176.600 -0.196 0.000 1.050 188 K CA 1.075 57.287 56.287 -0.125 0.000 0.942 188 K CB -0.393 32.029 32.500 -0.131 0.000 0.724 188 K HN 0.518 nan 8.250 nan 0.000 0.446 189 G N 1.439 110.078 108.800 -0.269 0.000 2.627 189 G HA2 -0.384 3.577 3.960 0.001 0.000 0.312 189 G HA3 -0.384 3.577 3.960 0.001 0.000 0.312 189 G C -0.382 174.209 174.900 -0.515 0.000 1.299 189 G CA 0.466 45.351 45.100 -0.358 0.000 0.989 189 G HN 0.594 nan 8.290 nan 0.000 0.547 190 D N -0.809 119.460 120.400 -0.218 0.000 2.697 190 D HA -0.132 4.509 4.640 0.001 0.000 0.235 190 D C 0.533 176.727 176.300 -0.177 0.000 1.167 190 D CA 1.560 55.477 54.000 -0.138 0.000 0.656 190 D CB -1.299 39.430 40.800 -0.117 0.000 1.025 190 D HN 0.451 nan 8.370 nan 0.000 0.419 191 F N 0.368 120.320 119.950 0.003 0.000 2.450 191 F HA 0.094 4.622 4.527 0.001 0.000 0.339 191 F C 1.929 177.740 175.800 0.019 0.000 1.146 191 F CA 0.063 58.074 58.000 0.019 0.000 1.267 191 F CB 0.574 39.590 39.000 0.027 0.000 1.178 191 F HN -0.283 nan 8.300 nan 0.000 0.585 192 K N 2.785 123.317 120.400 0.221 0.000 2.333 192 K HA 0.067 4.388 4.320 0.001 0.000 0.241 192 K C -0.601 176.056 176.600 0.095 0.000 1.193 192 K CA -0.159 56.197 56.287 0.116 0.000 1.142 192 K CB 0.021 32.569 32.500 0.081 0.000 1.731 192 K HN 0.487 nan 8.250 nan 0.000 0.344 193 Q N 0.907 120.759 119.800 0.088 0.000 2.454 193 Q HA -0.197 4.144 4.340 0.001 0.000 0.341 193 Q C -0.576 175.441 176.000 0.029 0.000 1.437 193 Q CA 1.167 56.992 55.803 0.037 0.000 0.935 193 Q CB -0.982 27.752 28.738 -0.005 0.000 1.164 193 Q HN 0.423 nan 8.270 nan 0.000 0.373 194 K N 0.805 121.239 120.400 0.056 0.000 2.185 194 K HA 0.603 4.923 4.320 0.001 0.000 0.240 194 K C 0.328 176.901 176.600 -0.044 0.000 0.983 194 K CA -0.628 55.682 56.287 0.039 0.000 0.873 194 K CB 1.267 33.823 32.500 0.094 0.000 1.118 194 K HN 0.279 nan 8.250 nan 0.000 0.441 195 Q N 0.850 120.633 119.800 -0.028 0.000 2.331 195 Q HA 0.525 4.866 4.340 0.001 0.000 0.272 195 Q C -1.465 174.602 176.000 0.111 0.000 1.062 195 Q CA -0.945 54.841 55.803 -0.029 0.000 0.806 195 Q CB 2.372 31.002 28.738 -0.179 0.000 1.312 195 Q HN 0.291 nan 8.270 nan 0.000 0.431 196 L N 2.797 124.116 121.223 0.159 0.000 2.436 196 L HA 0.665 5.006 4.340 0.001 0.000 0.268 196 L C -1.925 175.113 176.870 0.280 0.000 0.974 196 L CA -0.424 54.569 54.840 0.255 0.000 0.826 196 L CB 1.525 43.723 42.059 0.231 0.000 1.291 196 L HN 0.647 nan 8.230 nan 0.000 0.406 200 I N 2.132 122.872 120.570 0.284 0.000 2.439 200 I HA 0.586 4.756 4.170 0.001 0.000 0.283 200 I C 0.630 176.984 176.117 0.396 0.000 1.023 200 I CA -0.458 61.011 61.300 0.281 0.000 1.100 200 I CB 1.752 39.889 38.000 0.228 0.000 1.238 200 I HN 0.902 nan 8.210 nan 0.000 0.445 201 A N 4.490 127.503 122.820 0.321 0.000 2.274 201 A HA 0.516 4.837 4.320 0.001 0.000 0.297 201 A C 0.182 177.946 177.584 0.301 0.000 1.191 201 A CA -0.323 51.876 52.037 0.270 0.000 0.889 201 A CB 0.453 19.603 19.000 0.251 0.000 1.294 201 A HN 0.685 nan 8.150 nan 0.000 0.506 202 N N 0.025 118.860 118.700 0.226 0.000 2.735 202 N HA 0.119 4.859 4.740 0.001 0.000 0.312 202 N C -0.959 174.672 175.510 0.202 0.000 1.843 202 N CA -0.289 52.911 53.050 0.250 0.000 0.945 202 N CB -0.521 38.078 38.487 0.186 0.000 1.299 202 N HN 0.584 nan 8.380 nan 0.000 0.489 203 N N 0.888 119.734 118.700 0.243 0.000 2.475 203 N HA 0.162 4.903 4.740 0.001 0.000 0.267 203 N C -1.387 174.224 175.510 0.168 0.000 1.169 203 N CA -1.392 51.791 53.050 0.221 0.000 0.947 203 N CB 1.115 39.777 38.487 0.291 0.000 1.061 203 N HN 0.253 nan 8.380 nan 0.000 0.466 204 P HA -0.032 nan 4.420 nan 0.000 0.233 204 P C -0.475 176.874 177.300 0.081 0.000 1.167 204 P CA 0.940 64.095 63.100 0.093 0.000 0.770 204 P CB 0.394 32.137 31.700 0.071 0.000 0.837 205 L N -0.830 120.441 121.223 0.079 0.000 2.342 205 L HA 0.453 4.794 4.340 0.001 0.000 0.271 205 L C 0.025 176.911 176.870 0.026 0.000 1.008 205 L CA -0.623 54.244 54.840 0.044 0.000 0.818 205 L CB 2.090 44.157 42.059 0.013 0.000 1.296 205 L HN -0.314 nan 8.230 nan 0.000 0.427 206 S N 1.691 117.397 115.700 0.009 0.000 2.647 206 S HA 0.426 4.897 4.470 0.001 0.000 0.300 206 S C -2.574 171.885 174.600 -0.236 0.000 1.129 206 S CA -1.171 56.999 58.200 -0.050 0.000 1.029 206 S CB 1.982 65.314 63.200 0.219 0.000 1.007 206 S HN 0.318 nan 8.310 nan 0.000 0.484 207 P HA 0.107 nan 4.420 nan 0.000 0.261 207 P C 1.075 177.960 177.300 -0.691 0.000 1.173 207 P CA 1.327 64.019 63.100 -0.681 0.000 0.760 207 P CB 0.171 31.150 31.700 -1.201 0.000 0.783 208 G N 1.640 110.134 108.800 -0.510 0.000 2.212 208 G HA2 -0.329 3.632 3.960 0.001 0.000 0.266 208 G HA3 -0.329 3.632 3.960 0.001 0.000 0.266 208 G C 0.539 175.037 174.900 -0.671 0.000 0.978 208 G CA 0.049 44.786 45.100 -0.605 0.000 0.632 208 G HN 0.457 nan 8.290 nan 0.000 0.537 209 F N 0.484 120.303 119.950 -0.218 0.000 2.752 209 F HA 0.481 5.009 4.527 0.001 0.000 0.310 209 F C 1.977 177.710 175.800 -0.112 0.000 1.097 209 F CA 0.903 58.803 58.000 -0.167 0.000 1.238 209 F CB 0.359 39.248 39.000 -0.186 0.000 1.061 209 F HN 0.919 nan 8.300 nan 0.000 0.591 210 G N 0.668 109.489 108.800 0.036 0.000 2.498 210 G HA2 -0.260 3.701 3.960 0.001 0.000 0.251 210 G HA3 -0.260 3.701 3.960 0.001 0.000 0.251 210 G C -0.535 174.391 174.900 0.043 0.000 1.170 210 G CA -0.454 44.658 45.100 0.020 0.000 0.944 210 G HN 0.020 nan 8.290 nan 0.000 0.567 211 V N 1.782 121.719 119.914 0.038 0.000 2.409 211 V HA 0.497 4.618 4.120 0.001 0.000 0.270 211 V C 0.720 176.840 176.094 0.044 0.000 1.019 211 V CA 1.442 63.766 62.300 0.039 0.000 1.066 211 V CB 0.110 31.950 31.823 0.028 0.000 1.021 211 V HN 1.756 nan 8.190 nan 0.000 0.476 212 S N 3.355 119.090 115.700 0.058 0.000 2.579 212 S HA 0.263 4.734 4.470 0.001 0.000 0.290 212 S C 0.319 174.973 174.600 0.091 0.000 1.123 212 S CA -0.036 58.196 58.200 0.053 0.000 0.894 212 S CB 1.812 65.044 63.200 0.054 0.000 1.095 212 S HN 0.893 nan 8.310 nan 0.000 0.450 213 S N 3.394 119.139 115.700 0.074 0.000 2.614 213 S HA 0.108 4.579 4.470 0.001 0.000 0.230 213 S C 1.159 175.822 174.600 0.104 0.000 0.952 213 S CA -0.053 58.200 58.200 0.088 0.000 0.949 213 S CB -0.614 62.614 63.200 0.046 0.000 0.786 213 S HN 0.819 nan 8.310 nan 0.000 0.478 214 Y N 2.807 123.105 120.300 -0.004 0.000 2.151 214 Y HA -0.316 4.235 4.550 0.001 0.000 0.284 214 Y C 2.484 178.461 175.900 0.129 0.000 1.166 214 Y CA 2.345 60.449 58.100 0.006 0.000 1.163 214 Y CB -0.689 37.732 38.460 -0.066 0.000 0.974 214 Y HN 0.600 nan 8.280 nan 0.000 0.511 215 H N 0.246 119.432 119.070 0.194 0.000 2.321 215 H HA -0.147 4.409 4.556 0.001 0.000 0.300 215 H C 2.356 177.734 175.328 0.083 0.000 1.087 215 H CA 2.413 58.566 56.048 0.175 0.000 1.319 215 H CB -0.422 29.443 29.762 0.170 0.000 1.379 215 H HN 0.371 nan 8.280 nan 0.000 0.501 216 K N -0.104 120.201 120.400 -0.158 0.000 2.057 216 K HA -0.156 4.165 4.320 0.001 0.000 0.207 216 K C 1.512 178.023 176.600 -0.148 0.000 1.049 216 K CA 1.843 58.021 56.287 -0.182 0.000 0.931 216 K CB -0.026 32.468 32.500 -0.009 0.000 0.714 216 K HN 0.360 nan 8.250 nan 0.000 0.440 217 D N 0.894 121.218 120.400 -0.126 0.000 2.117 217 D HA -0.156 4.485 4.640 0.001 0.000 0.197 217 D C 1.955 178.162 176.300 -0.154 0.000 0.987 217 D CA 0.778 54.695 54.000 -0.138 0.000 0.829 217 D CB -0.173 40.551 40.800 -0.127 0.000 0.961 217 D HN 0.131 nan 8.370 nan 0.000 0.460 218 L N 1.459 122.555 121.223 -0.213 0.000 2.042 218 L HA -0.141 4.200 4.340 0.001 0.000 0.210 218 L C 2.001 178.828 176.870 -0.071 0.000 1.076 218 L CA 1.376 56.112 54.840 -0.173 0.000 0.749 218 L CB -0.937 41.002 42.059 -0.200 0.000 0.893 218 L HN 0.083 nan 8.230 nan 0.000 0.432 219 N N -0.574 118.075 118.700 -0.084 0.000 2.106 219 N HA -0.136 4.605 4.740 0.001 0.000 0.188 219 N C 1.930 177.458 175.510 0.029 0.000 1.029 219 N CA 1.245 54.289 53.050 -0.010 0.000 0.848 219 N CB -0.139 38.314 38.487 -0.056 0.000 1.007 219 N HN 0.304 nan 8.380 nan 0.000 0.423 220 L N 0.949 122.146 121.223 -0.043 0.000 2.083 220 L HA -0.116 4.224 4.340 0.001 0.000 0.209 220 L C 2.508 179.355 176.870 -0.038 0.000 1.083 220 L CA 0.970 55.770 54.840 -0.065 0.000 0.752 220 L CB -0.399 41.568 42.059 -0.153 0.000 0.899 220 L HN 0.132 nan 8.230 nan 0.000 0.433 221 A N -0.691 122.113 122.820 -0.027 0.000 1.968 221 A HA -0.207 4.114 4.320 0.001 0.000 0.217 221 A C 2.110 179.709 177.584 0.026 0.000 1.169 221 A CA 1.043 53.071 52.037 -0.016 0.000 0.638 221 A CB -0.592 18.393 19.000 -0.025 0.000 0.812 221 A HN 0.384 nan 8.150 nan 0.000 0.446 222 F N 0.858 120.754 119.950 -0.091 0.000 2.206 222 F HA 0.096 4.623 4.527 0.001 0.000 0.298 222 F C 2.456 178.187 175.800 -0.115 0.000 1.090 222 F CA 0.762 58.697 58.000 -0.107 0.000 1.323 222 F CB -0.419 38.517 39.000 -0.106 0.000 1.028 222 F HN 0.236 nan 8.300 nan 0.000 0.492 223 A N 0.136 122.921 122.820 -0.058 0.000 1.877 223 A HA -0.202 4.119 4.320 0.001 0.000 0.216 223 A C 1.991 179.545 177.584 -0.049 0.000 1.186 223 A CA 2.059 54.104 52.037 0.012 0.000 0.620 223 A CB -1.095 18.008 19.000 0.172 0.000 0.822 223 A HN 0.393 nan 8.150 nan 0.000 0.443 224 D N -0.588 119.779 120.400 -0.055 0.000 2.123 224 D HA -0.161 4.480 4.640 0.001 0.000 0.196 224 D C 1.895 178.123 176.300 -0.121 0.000 0.992 224 D CA 1.618 55.580 54.000 -0.063 0.000 0.833 224 D CB -0.207 40.559 40.800 -0.057 0.000 0.954 224 D HN 0.621 nan 8.370 nan 0.000 0.455 225 K N 0.318 120.603 120.400 -0.191 0.000 2.057 225 K HA -0.065 4.256 4.320 0.001 0.000 0.206 225 K C 2.247 178.644 176.600 -0.338 0.000 1.050 225 K CA 0.605 56.753 56.287 -0.232 0.000 0.935 225 K CB -0.154 32.215 32.500 -0.218 0.000 0.715 225 K HN 0.088 nan 8.250 nan 0.000 0.439 226 L N 0.568 121.446 121.223 -0.576 0.000 2.046 226 L HA -0.188 4.152 4.340 0.001 0.000 0.208 226 L C 2.394 179.040 176.870 -0.373 0.000 1.077 226 L CA 1.582 55.993 54.840 -0.714 0.000 0.747 226 L CB -0.497 40.663 42.059 -1.497 0.000 0.896 226 L HN 0.306 nan 8.230 nan 0.000 0.432 227 T N -0.918 113.540 114.554 -0.160 0.000 2.701 227 T HA -0.215 4.136 4.350 0.001 0.000 0.263 227 T C 1.945 176.628 174.700 -0.029 0.000 1.040 227 T CA 1.217 63.331 62.100 0.024 0.000 1.147 227 T CB -0.064 68.852 68.868 0.081 0.000 0.865 227 T HN 0.209 nan 8.240 nan 0.000 0.426 228 K N 0.325 120.688 120.400 -0.062 0.000 2.026 228 K HA -0.052 4.268 4.320 0.001 0.000 0.208 228 K C 2.120 178.686 176.600 -0.058 0.000 1.048 228 K CA 1.054 57.309 56.287 -0.053 0.000 0.929 228 K CB -0.217 32.248 32.500 -0.058 0.000 0.713 228 K HN 0.125 nan 8.250 nan 0.000 0.439 229 L N 0.793 121.962 121.223 -0.090 0.000 2.141 229 L HA 0.016 4.356 4.340 0.001 0.000 0.209 229 L C 0.873 177.709 176.870 -0.057 0.000 1.094 229 L CA 1.517 56.309 54.840 -0.079 0.000 0.763 229 L CB -0.832 41.163 42.059 -0.105 0.000 0.908 229 L HN 0.340 nan 8.230 nan 0.000 0.437 230 A N -0.563 122.218 122.820 -0.065 0.000 2.466 230 A HA -0.159 4.162 4.320 0.001 0.000 0.295 230 A C -1.635 175.950 177.584 0.001 0.000 1.465 230 A CA 0.011 52.033 52.037 -0.024 0.000 0.744 230 A CB -2.258 16.741 19.000 -0.001 0.000 1.098 230 A HN 0.320 nan 8.150 nan 0.000 0.402 231 P HA 0.154 nan 4.420 nan 0.000 0.265 231 P C 0.024 177.395 177.300 0.119 0.000 1.187 231 P CA 0.264 63.419 63.100 0.092 0.000 0.766 231 P CB 0.556 32.406 31.700 0.249 0.000 0.820 232 K N 1.507 121.963 120.400 0.094 0.000 2.382 232 K HA 0.241 4.562 4.320 0.001 0.000 0.275 232 K C 1.571 178.263 176.600 0.154 0.000 1.009 232 K CA 0.818 57.157 56.287 0.085 0.000 0.970 232 K CB -0.487 32.037 32.500 0.040 0.000 0.934 232 K HN 0.869 nan 8.250 nan 0.000 0.479 233 G N 0.862 109.735 108.800 0.121 0.000 2.162 233 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 233 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 233 G C -0.347 174.642 174.900 0.149 0.000 0.976 233 G CA 0.305 45.489 45.100 0.140 0.000 0.655 233 G HN 0.444 nan 8.290 nan 0.000 0.533 234 L N 1.318 122.604 121.223 0.106 0.000 2.343 234 L HA 0.771 5.112 4.340 0.001 0.000 0.278 234 L C 0.549 177.425 176.870 0.011 0.000 0.996 234 L CA -0.089 54.736 54.840 -0.026 0.000 0.831 234 L CB 1.432 43.346 42.059 -0.241 0.000 1.232 234 L HN 0.379 nan 8.230 nan 0.000 0.413 235 G N 4.023 112.826 108.800 0.007 0.000 2.338 235 G HA2 0.420 4.381 3.960 0.001 0.000 0.295 235 G HA3 0.420 4.381 3.960 0.001 0.000 0.295 235 G C -1.162 173.815 174.900 0.128 0.000 1.132 235 G CA -0.130 44.997 45.100 0.046 0.000 0.922 235 G HN 0.504 nan 8.290 nan 0.000 0.427 239 K N 1.004 121.163 120.400 -0.401 0.000 2.507 239 K HA 0.566 4.886 4.320 0.001 0.000 0.251 239 K C -1.949 174.494 176.600 -0.262 0.000 0.943 239 K CA -0.530 55.575 56.287 -0.303 0.000 0.794 239 K CB 1.537 33.862 32.500 -0.291 0.000 1.188 239 K HN 0.859 nan 8.250 nan 0.000 0.428 240 Y N 3.793 123.889 120.300 -0.340 0.000 2.320 240 Y HA 0.328 4.878 4.550 0.001 0.000 0.334 240 Y C -1.620 174.095 175.900 -0.308 0.000 1.055 240 Y CA -0.463 57.518 58.100 -0.198 0.000 1.143 240 Y CB 0.730 39.127 38.460 -0.104 0.000 1.193 240 Y HN 0.499 nan 8.280 nan 0.000 0.477 241 Y N 8.385 128.340 120.300 -0.574 0.000 2.712 241 Y HA 0.312 4.863 4.550 0.001 0.000 0.328 241 Y C -1.749 173.721 175.900 -0.717 0.000 0.995 241 Y CA -2.411 55.399 58.100 -0.484 0.000 1.283 241 Y CB 0.916 39.275 38.460 -0.169 0.000 1.092 241 Y HN 0.544 nan 8.280 nan 0.000 0.519 242 P HA -0.138 nan 4.420 nan 0.000 0.223 242 P C 0.365 177.596 177.300 -0.114 0.000 1.151 242 P CA 1.372 64.209 63.100 -0.439 0.000 0.787 242 P CB 0.618 32.200 31.700 -0.196 0.000 0.788 243 E N -0.121 120.038 120.200 -0.068 0.000 2.419 243 E HA 0.148 4.499 4.350 0.001 0.000 0.190 243 E C 0.347 176.951 176.600 0.007 0.000 1.040 243 E CA 0.189 56.584 56.400 -0.009 0.000 0.900 243 E CB 0.292 29.991 29.700 -0.002 0.000 1.054 243 E HN 0.412 nan 8.360 nan 0.000 0.462 244 E N 0.724 120.933 120.200 0.015 0.000 2.263 244 E HA 0.329 4.680 4.350 0.001 0.000 0.264 244 E C 0.274 176.914 176.600 0.068 0.000 0.923 244 E CA -0.431 55.981 56.400 0.020 0.000 0.802 244 E CB 1.917 31.603 29.700 -0.023 0.000 1.228 244 E HN 0.041 nan 8.360 nan 0.000 0.417 245 T N -2.509 112.092 114.554 0.077 0.000 2.937 245 T HA 0.184 4.535 4.350 0.001 0.000 0.283 245 T C 1.055 175.881 174.700 0.209 0.000 1.012 245 T CA -0.377 61.809 62.100 0.142 0.000 0.997 245 T CB 1.153 70.089 68.868 0.114 0.000 1.136 245 T HN 0.585 nan 8.240 nan 0.000 0.551 246 H N 0.241 119.421 119.070 0.184 0.000 2.352 246 H HA -0.055 4.502 4.556 0.001 0.000 0.299 246 H C 2.082 177.599 175.328 0.315 0.000 1.097 246 H CA 2.137 58.335 56.048 0.249 0.000 1.311 246 H CB 0.000 29.881 29.762 0.197 0.000 1.377 246 H HN 0.485 nan 8.280 nan 0.000 0.504 247 Q N -0.120 119.754 119.800 0.124 0.000 2.062 247 Q HA -0.076 4.265 4.340 0.001 0.000 0.196 247 Q C 2.655 178.643 176.000 -0.021 0.000 0.967 247 Q CA 1.464 57.307 55.803 0.066 0.000 0.832 247 Q CB -0.435 28.356 28.738 0.088 0.000 0.899 247 Q HN 0.654 nan 8.270 nan 0.000 0.442 248 S N -0.064 115.629 115.700 -0.012 0.000 2.474 248 S HA -0.053 4.417 4.470 0.001 0.000 0.235 248 S C 1.856 176.403 174.600 -0.088 0.000 0.997 248 S CA 0.811 58.966 58.200 -0.074 0.000 0.949 248 S CB -0.184 62.981 63.200 -0.059 0.000 0.766 248 S HN 0.132 nan 8.310 nan 0.000 0.517 249 V N 2.650 122.534 119.914 -0.051 0.000 3.217 249 V HA -0.058 4.063 4.120 0.001 0.000 0.264 249 V C 2.578 178.625 176.094 -0.079 0.000 1.135 249 V CA 1.430 63.661 62.300 -0.114 0.000 1.142 249 V CB -0.791 30.993 31.823 -0.065 0.000 0.754 249 V HN 0.833 nan 8.190 nan 0.000 0.484 250 S N -0.567 115.056 115.700 -0.127 0.000 2.370 250 S HA -0.341 4.130 4.470 0.001 0.000 0.226 250 S C 1.894 176.540 174.600 0.077 0.000 1.033 250 S CA 2.102 60.209 58.200 -0.154 0.000 1.011 250 S CB -0.730 62.160 63.200 -0.516 0.000 0.852 250 S HN 0.823 nan 8.310 nan 0.000 0.457 251 H N 0.918 120.000 119.070 0.019 0.000 2.268 251 H HA 0.166 4.723 4.556 0.001 0.000 0.304 251 H C 1.965 177.325 175.328 0.052 0.000 1.064 251 H CA 1.675 57.791 56.048 0.112 0.000 1.316 251 H CB -0.518 29.248 29.762 0.007 0.000 1.386 251 H HN 0.344 nan 8.280 nan 0.000 0.496 252 I N 0.672 121.272 120.570 0.050 0.000 2.493 252 I HA -0.069 4.102 4.170 0.001 0.000 0.254 252 I C 2.358 178.470 176.117 -0.009 0.000 1.160 252 I CA 1.407 62.690 61.300 -0.027 0.000 1.445 252 I CB -0.764 37.147 38.000 -0.148 0.000 1.086 252 I HN 0.447 nan 8.210 nan 0.000 0.433 253 G N 0.159 108.913 108.800 -0.078 0.000 2.402 253 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 253 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 253 G C 1.611 176.619 174.900 0.180 0.000 1.162 253 G CA 0.940 46.122 45.100 0.138 0.000 0.777 253 G HN 0.419 nan 8.290 nan 0.000 0.539 254 L N -0.785 120.476 121.223 0.064 0.000 2.056 254 L HA 0.093 4.434 4.340 0.001 0.000 0.207 254 L C 2.479 179.310 176.870 -0.065 0.000 1.078 254 L CA 1.557 56.383 54.840 -0.023 0.000 0.749 254 L CB -0.752 41.267 42.059 -0.066 0.000 0.901 254 L HN 0.313 nan 8.230 nan 0.000 0.433 255 Y N 0.639 120.847 120.300 -0.153 0.000 2.069 255 Y HA -0.342 4.209 4.550 0.001 0.000 0.278 255 Y C 2.242 178.092 175.900 -0.082 0.000 1.175 255 Y CA 2.455 60.484 58.100 -0.118 0.000 1.134 255 Y CB -0.264 38.138 38.460 -0.096 0.000 0.965 255 Y HN 0.336 nan 8.280 nan 0.000 0.498 256 D N -1.003 119.490 120.400 0.155 0.000 2.194 256 D HA -0.037 4.604 4.640 0.001 0.000 0.204 256 D C 2.292 178.367 176.300 -0.376 0.000 0.964 256 D CA 1.182 55.213 54.000 0.052 0.000 0.846 256 D CB -0.695 40.286 40.800 0.302 0.000 0.962 256 D HN 0.529 nan 8.370 nan 0.000 0.490 257 G N 0.986 109.337 108.800 -0.748 0.000 2.404 257 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 257 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 257 G C 1.628 176.164 174.900 -0.606 0.000 1.174 257 G CA 0.188 44.425 45.100 -1.438 0.000 0.780 257 G HN 0.196 nan 8.290 nan 0.000 0.537 258 I N 0.305 120.667 120.570 -0.346 0.000 2.439 258 I HA 0.102 4.273 4.170 0.001 0.000 0.251 258 I C 2.756 178.790 176.117 -0.139 0.000 1.139 258 I CA 0.601 61.785 61.300 -0.195 0.000 1.438 258 I CB -0.122 37.828 38.000 -0.084 0.000 1.085 258 I HN 0.021 nan 8.210 nan 0.000 0.427 259 R N -1.142 119.241 120.500 -0.194 0.000 2.075 259 R HA -0.196 4.144 4.340 0.001 0.000 0.232 259 R C 2.311 178.562 176.300 -0.082 0.000 1.126 259 R CA 1.527 57.540 56.100 -0.146 0.000 0.963 259 R CB -0.554 29.614 30.300 -0.219 0.000 0.858 259 R HN 0.452 nan 8.270 nan 0.000 0.435 260 H N 0.617 119.565 119.070 -0.204 0.000 2.357 260 H HA -0.097 4.460 4.556 0.001 0.000 0.301 260 H C 1.867 177.103 175.328 -0.154 0.000 1.082 260 H CA 1.461 57.418 56.048 -0.151 0.000 1.342 260 H CB -0.112 29.541 29.762 -0.181 0.000 1.389 260 H HN 0.065 nan 8.280 nan 0.000 0.511 261 L N -0.573 120.449 121.223 -0.335 0.000 2.042 261 L HA -0.118 4.222 4.340 0.001 0.000 0.210 261 L C 1.067 177.637 176.870 -0.499 0.000 1.076 261 L CA 1.663 56.213 54.840 -0.483 0.000 0.749 261 L CB -0.524 41.145 42.059 -0.649 0.000 0.893 261 L HN 0.275 nan 8.230 nan 0.000 0.432 262 F N -0.990 118.821 119.950 -0.231 0.000 2.664 262 F HA 0.195 4.722 4.527 0.001 0.000 0.303 262 F C 2.002 177.740 175.800 -0.103 0.000 1.092 262 F CA -0.128 57.625 58.000 -0.413 0.000 1.305 262 F CB -0.602 38.039 39.000 -0.599 0.000 1.054 262 F HN 0.031 nan 8.300 nan 0.000 0.565 263 K N 0.731 121.174 120.400 0.071 0.000 2.020 263 K HA -0.203 4.118 4.320 0.001 0.000 0.212 263 K C 0.905 177.588 176.600 0.138 0.000 1.050 263 K CA 2.090 58.416 56.287 0.064 0.000 0.929 263 K CB -0.090 32.399 32.500 -0.017 0.000 0.714 263 K HN 0.089 nan 8.250 nan 0.000 0.443 264 D N -0.372 120.138 120.400 0.183 0.000 2.336 264 D HA -0.048 4.593 4.640 0.001 0.000 0.229 264 D C 0.976 177.324 176.300 0.081 0.000 1.061 264 D CA 0.416 54.479 54.000 0.105 0.000 0.875 264 D CB 0.033 40.838 40.800 0.009 0.000 0.904 264 D HN 0.196 nan 8.370 nan 0.000 0.525 265 F N 1.369 121.295 119.950 -0.040 0.000 2.615 265 F HA 0.186 4.714 4.527 0.001 0.000 0.297 265 F C 1.577 177.425 175.800 0.081 0.000 1.124 265 F CA -0.453 57.523 58.000 -0.040 0.000 1.451 265 F CB -0.416 38.592 39.000 0.014 0.000 1.103 265 F HN -0.200 nan 8.300 nan 0.000 0.569 266 A N 1.197 124.155 122.820 0.231 0.000 2.477 266 A HA 0.379 4.700 4.320 0.001 0.000 0.246 266 A C -0.033 177.733 177.584 0.304 0.000 1.078 266 A CA 0.006 52.177 52.037 0.224 0.000 0.770 266 A CB -0.342 18.733 19.000 0.124 0.000 1.011 266 A HN 0.234 nan 8.150 nan 0.000 0.494 267 I N 2.354 123.173 120.570 0.415 0.000 2.355 267 I HA 0.176 4.347 4.170 0.001 0.000 0.288 267 I C -0.582 175.604 176.117 0.115 0.000 0.999 267 I CA -0.443 61.035 61.300 0.297 0.000 1.163 267 I CB 1.641 39.822 38.000 0.303 0.000 1.316 267 I HN 0.578 nan 8.210 nan 0.000 0.454 268 D N 7.057 127.504 120.400 0.077 0.000 2.428 268 D HA 0.254 4.895 4.640 0.001 0.000 0.221 268 D C 0.600 176.797 176.300 -0.173 0.000 1.123 268 D CA -0.155 53.806 54.000 -0.065 0.000 0.869 268 D CB 1.487 42.273 40.800 -0.023 0.000 1.032 268 D HN 0.497 nan 8.370 nan 0.000 0.506 269 I N 4.378 124.693 120.570 -0.426 0.000 3.699 269 I HA 0.095 4.266 4.170 0.001 0.000 0.306 269 I C -0.100 175.818 176.117 -0.330 0.000 1.320 269 I CA -0.080 60.688 61.300 -0.888 0.000 1.220 269 I CB -1.807 35.684 38.000 -0.850 0.000 1.075 269 I HN 0.383 nan 8.210 nan 0.000 0.437 275 S N 3.048 118.246 115.700 -0.837 0.000 2.615 275 S HA 0.635 5.106 4.470 0.001 0.000 0.268 275 S C 0.104 174.321 174.600 -0.638 0.000 1.146 275 S CA -0.361 57.454 58.200 -0.643 0.000 0.818 275 S CB 1.431 64.470 63.200 -0.268 0.000 1.111 275 S HN 1.175 nan 8.310 nan 0.000 0.465 276 K N 0.523 120.679 120.400 -0.406 0.000 2.032 276 K HA -0.127 4.193 4.320 0.001 0.000 0.209 276 K C 2.118 178.586 176.600 -0.220 0.000 1.048 276 K CA 2.553 58.674 56.287 -0.276 0.000 0.927 276 K CB -1.641 30.738 32.500 -0.202 0.000 0.712 276 K HN 0.709 nan 8.250 nan 0.000 0.441 277 Q N -0.207 119.477 119.800 -0.195 0.000 2.124 277 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 277 Q C 2.630 178.578 176.000 -0.088 0.000 0.977 277 Q CA 2.829 58.546 55.803 -0.143 0.000 0.850 277 Q CB -0.553 28.116 28.738 -0.114 0.000 0.901 277 Q HN 0.725 nan 8.270 nan 0.000 0.429 278 Q N -0.689 119.050 119.800 -0.101 0.000 2.135 278 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 278 Q C 2.216 178.239 176.000 0.039 0.000 0.981 278 Q CA 2.052 57.835 55.803 -0.034 0.000 0.856 278 Q CB -1.046 27.669 28.738 -0.037 0.000 0.902 278 Q HN 0.355 nan 8.270 nan 0.000 0.425 279 V N 0.294 120.233 119.914 0.042 0.000 2.407 279 V HA -0.149 3.971 4.120 0.001 0.000 0.245 279 V C 2.448 178.706 176.094 0.274 0.000 1.041 279 V CA 1.368 63.788 62.300 0.200 0.000 1.040 279 V CB -0.464 31.479 31.823 0.199 0.000 0.671 279 V HN 0.658 nan 8.190 nan 0.000 0.455 280 I N 0.469 121.127 120.570 0.147 0.000 2.151 280 I HA -0.286 3.884 4.170 0.001 0.000 0.243 280 I C 2.310 178.528 176.117 0.169 0.000 1.080 280 I CA 1.856 63.244 61.300 0.147 0.000 1.339 280 I CB -0.453 37.461 38.000 -0.143 0.000 1.039 280 I HN 0.335 nan 8.210 nan 0.000 0.409 281 D N 0.140 120.593 120.400 0.087 0.000 2.097 281 D HA -0.239 4.401 4.640 0.001 0.000 0.195 281 D C 2.010 178.354 176.300 0.073 0.000 0.989 281 D CA 1.105 55.144 54.000 0.065 0.000 0.827 281 D CB -0.474 40.343 40.800 0.029 0.000 0.966 281 D HN 0.411 nan 8.370 nan 0.000 0.456 282 Q N -0.432 119.419 119.800 0.085 0.000 2.062 282 Q HA -0.239 4.101 4.340 0.001 0.000 0.209 282 Q C 1.899 177.837 176.000 -0.104 0.000 0.996 282 Q CA 1.515 57.324 55.803 0.010 0.000 0.859 282 Q CB -0.253 28.528 28.738 0.071 0.000 0.920 282 Q HN 0.359 nan 8.270 nan 0.000 0.415 283 Y N -0.395 119.909 120.300 0.007 0.000 2.439 283 Y HA 0.030 4.580 4.550 0.001 0.000 0.292 283 Y C 2.277 178.192 175.900 0.025 0.000 1.130 283 Y CA 1.009 59.093 58.100 -0.026 0.000 1.254 283 Y CB -0.413 38.042 38.460 -0.009 0.000 1.000 283 Y HN 0.307 nan 8.280 nan 0.000 0.554 284 G N -0.608 108.284 108.800 0.153 0.000 2.402 284 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 284 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 284 G C 1.758 176.687 174.900 0.049 0.000 1.162 284 G CA 1.292 46.456 45.100 0.107 0.000 0.777 284 G HN 0.261 nan 8.290 nan 0.000 0.539 285 V N 1.082 121.000 119.914 0.006 0.000 2.295 285 V HA -0.119 4.001 4.120 0.001 0.000 0.246 285 V C 2.916 178.996 176.094 -0.024 0.000 1.049 285 V CA 1.399 63.691 62.300 -0.014 0.000 1.024 285 V CB -0.499 31.303 31.823 -0.034 0.000 0.648 285 V HN 0.334 nan 8.190 nan 0.000 0.447 286 L N -0.148 121.008 121.223 -0.112 0.000 2.042 286 L HA -0.172 4.169 4.340 0.001 0.000 0.210 286 L C 2.661 179.602 176.870 0.119 0.000 1.076 286 L CA 1.738 56.524 54.840 -0.091 0.000 0.749 286 L CB -0.762 40.960 42.059 -0.561 0.000 0.893 286 L HN 0.299 nan 8.230 nan 0.000 0.432 287 S N -0.352 115.390 115.700 0.070 0.000 2.370 287 S HA -0.201 4.270 4.470 0.001 0.000 0.226 287 S C 1.827 176.508 174.600 0.136 0.000 1.033 287 S CA 1.406 59.686 58.200 0.133 0.000 1.011 287 S CB -0.220 63.055 63.200 0.124 0.000 0.852 287 S HN 0.473 nan 8.310 nan 0.000 0.457 288 E N 0.561 120.814 120.200 0.089 0.000 2.150 288 E HA -0.098 4.253 4.350 0.001 0.000 0.193 288 E C 2.306 178.940 176.600 0.056 0.000 0.985 288 E CA 0.486 56.922 56.400 0.060 0.000 0.814 288 E CB -0.082 29.642 29.700 0.040 0.000 0.752 288 E HN 0.348 nan 8.360 nan 0.000 0.466 289 R N 0.294 120.836 120.500 0.071 0.000 2.062 289 R HA -0.084 4.257 4.340 0.001 0.000 0.229 289 R C 1.646 177.924 176.300 -0.038 0.000 1.128 289 R CA 1.090 57.191 56.100 0.001 0.000 0.960 289 R CB -0.075 30.208 30.300 -0.027 0.000 0.855 289 R HN 0.102 nan 8.270 nan 0.000 0.432 290 F N 0.187 120.155 119.950 0.030 0.000 2.780 290 F HA 0.226 4.754 4.527 0.001 0.000 0.299 290 F C 1.613 177.410 175.800 -0.004 0.000 1.146 290 F CA 0.950 58.989 58.000 0.066 0.000 1.428 290 F CB 0.253 39.339 39.000 0.142 0.000 1.115 290 F HN 0.358 nan 8.300 nan 0.000 0.583 291 G N 0.006 108.846 108.800 0.067 0.000 2.187 291 G HA2 -0.279 3.682 3.960 0.001 0.000 0.261 291 G HA3 -0.279 3.682 3.960 0.001 0.000 0.261 291 G C -0.018 174.665 174.900 -0.360 0.000 1.000 291 G CA 0.502 45.516 45.100 -0.144 0.000 0.718 291 G HN 0.470 nan 8.290 nan 0.000 0.519 292 H N -1.285 117.885 119.070 0.167 0.000 3.046 292 H HA 0.324 4.881 4.556 0.001 0.000 0.361 292 H C 0.087 175.483 175.328 0.112 0.000 1.235 292 H CA -0.634 55.489 56.048 0.126 0.000 1.146 292 H CB 1.301 31.138 29.762 0.124 0.000 1.859 292 H HN 0.286 nan 8.280 nan 0.000 0.548 293 K N 1.924 122.456 120.400 0.220 0.000 2.491 293 K HA 0.192 4.513 4.320 0.001 0.000 0.279 293 K C -0.995 175.677 176.600 0.119 0.000 1.026 293 K CA 0.145 56.522 56.287 0.151 0.000 1.070 293 K CB 0.132 32.705 32.500 0.121 0.000 0.887 293 K HN 0.224 nan 8.250 nan 0.000 0.481 294 V N 4.465 124.447 119.914 0.114 0.000 2.531 294 V HA 0.350 4.471 4.120 0.001 0.000 0.301 294 V C -0.504 175.685 176.094 0.159 0.000 1.034 294 V CA -0.729 61.619 62.300 0.080 0.000 0.865 294 V CB 1.888 33.686 31.823 -0.042 0.000 0.995 294 V HN 1.035 nan 8.190 nan 0.000 0.424 295 T N 3.012 117.575 114.554 0.015 0.000 2.900 295 T HA 0.687 5.038 4.350 0.001 0.000 0.295 295 T C -3.110 171.185 174.700 -0.675 0.000 1.044 295 T CA -2.381 59.471 62.100 -0.413 0.000 0.995 295 T CB 2.077 70.739 68.868 -0.344 0.000 1.072 295 T HN 0.354 nan 8.240 nan 0.000 0.473 296 P HA 0.182 nan 4.420 nan 0.000 0.265 296 P C 0.134 177.207 177.300 -0.378 0.000 1.193 296 P CA -0.120 62.447 63.100 -0.889 0.000 0.765 296 P CB 0.341 31.476 31.700 -0.942 0.000 0.823 297 S N 2.434 118.065 115.700 -0.114 0.000 2.575 297 S HA -0.091 4.380 4.470 0.001 0.000 0.295 297 S C 1.465 176.040 174.600 -0.043 0.000 1.267 297 S CA -0.073 58.090 58.200 -0.063 0.000 1.074 297 S CB 0.182 63.397 63.200 0.024 0.000 0.829 297 S HN 0.400 nan 8.310 nan 0.000 0.497 298 Q N 3.635 123.379 119.800 -0.093 0.000 2.096 298 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 298 Q C 2.219 178.213 176.000 -0.009 0.000 0.982 298 Q CA 2.344 58.110 55.803 -0.062 0.000 0.850 298 Q CB -0.175 28.512 28.738 -0.084 0.000 0.901 298 Q HN 0.924 nan 8.270 nan 0.000 0.422 299 Q N -1.518 118.299 119.800 0.027 0.000 2.050 299 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 299 Q C 1.823 177.876 176.000 0.089 0.000 0.980 299 Q CA 1.577 57.418 55.803 0.062 0.000 0.840 299 Q CB -0.331 28.469 28.738 0.103 0.000 0.898 299 Q HN 0.471 nan 8.270 nan 0.000 0.424 300 Y N 1.393 121.674 120.300 -0.033 0.000 2.128 300 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 300 Y C 1.841 177.721 175.900 -0.034 0.000 1.154 300 Y CA 1.381 59.461 58.100 -0.035 0.000 1.149 300 Y CB -0.399 38.041 38.460 -0.034 0.000 0.976 300 Y HN 0.031 nan 8.280 nan 0.000 0.505 301 L N -0.101 121.067 121.223 -0.091 0.000 2.012 301 L HA -0.229 4.112 4.340 0.001 0.000 0.210 301 L C 2.824 179.623 176.870 -0.118 0.000 1.073 301 L CA 1.924 56.669 54.840 -0.158 0.000 0.748 301 L CB -1.371 40.643 42.059 -0.076 0.000 0.891 301 L HN 0.409 nan 8.230 nan 0.000 0.431 302 E N 0.136 120.299 120.200 -0.060 0.000 2.118 302 E HA -0.284 4.066 4.350 0.001 0.000 0.195 302 E C 1.952 178.519 176.600 -0.055 0.000 0.992 302 E CA 1.621 57.995 56.400 -0.042 0.000 0.804 302 E CB -0.698 28.991 29.700 -0.019 0.000 0.741 302 E HN 0.657 nan 8.360 nan 0.000 0.458 303 Q N -0.415 119.347 119.800 -0.063 0.000 2.050 303 Q HA -0.005 4.335 4.340 0.001 0.000 0.202 303 Q C 2.576 178.506 176.000 -0.115 0.000 0.980 303 Q CA 1.491 57.254 55.803 -0.066 0.000 0.840 303 Q CB -0.239 28.482 28.738 -0.029 0.000 0.898 303 Q HN 0.555 nan 8.270 nan 0.000 0.424 304 L N 0.286 121.385 121.223 -0.207 0.000 2.046 304 L HA -0.208 4.133 4.340 0.001 0.000 0.208 304 L C 2.366 179.159 176.870 -0.128 0.000 1.077 304 L CA 1.038 55.746 54.840 -0.219 0.000 0.747 304 L CB -0.446 41.414 42.059 -0.331 0.000 0.896 304 L HN 0.272 nan 8.230 nan 0.000 0.432 305 I N -0.828 119.687 120.570 -0.092 0.000 2.226 305 I HA -0.301 3.870 4.170 0.001 0.000 0.245 305 I C 2.863 178.956 176.117 -0.041 0.000 1.100 305 I CA 1.077 62.348 61.300 -0.048 0.000 1.374 305 I CB -0.272 37.710 38.000 -0.029 0.000 1.057 305 I HN 0.211 nan 8.210 nan 0.000 0.413 306 Q N -0.575 119.198 119.800 -0.044 0.000 2.123 306 Q HA -0.224 4.117 4.340 0.001 0.000 0.199 306 Q C 2.339 178.318 176.000 -0.036 0.000 0.966 306 Q CA 1.915 57.698 55.803 -0.033 0.000 0.845 306 Q CB -1.310 27.411 28.738 -0.028 0.000 0.907 306 Q HN 0.850 nan 8.270 nan 0.000 0.439 307 Y N 0.137 120.407 120.300 -0.050 0.000 2.089 307 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 307 Y C 2.767 178.641 175.900 -0.044 0.000 1.139 307 Y CA 1.891 59.962 58.100 -0.049 0.000 1.123 307 Y CB -1.323 37.097 38.460 -0.067 0.000 0.980 307 Y HN 0.465 nan 8.280 nan 0.000 0.493 308 S N 0.021 115.689 115.700 -0.053 0.000 2.368 308 S HA -0.255 4.216 4.470 0.001 0.000 0.226 308 S C 2.068 176.655 174.600 -0.022 0.000 1.044 308 S CA 1.992 60.169 58.200 -0.039 0.000 1.062 308 S CB -1.302 61.876 63.200 -0.037 0.000 0.931 308 S HN 0.918 nan 8.310 nan 0.000 0.440 309 D N 1.247 121.635 120.400 -0.020 0.000 2.104 309 D HA -0.136 4.505 4.640 0.001 0.000 0.194 309 D C 2.224 178.518 176.300 -0.011 0.000 0.994 309 D CA 2.375 56.367 54.000 -0.012 0.000 0.830 309 D CB -1.053 nan 40.800 nan 0.000 0.959 309 D HN 0.577 nan 8.370 nan 0.000 0.452 310 R N 0.050 120.541 120.500 -0.015 0.000 2.070 310 R HA -0.069 4.272 4.340 0.001 0.000 0.233 310 R C 2.208 178.502 176.300 -0.011 0.000 1.137 310 R CA 1.858 57.950 56.100 -0.013 0.000 0.945 310 R CB -1.236 nan 30.300 nan 0.000 0.845 310 R HN 0.539 nan 8.270 nan 0.000 0.430 311 Q N 1.115 120.907 119.800 -0.014 0.000 2.291 311 Q HA 0.064 4.405 4.340 0.001 0.000 0.211 311 Q C -0.293 175.704 176.000 -0.006 0.000 0.925 311 Q CA 0.106 55.903 55.803 -0.010 0.000 0.949 311 Q CB 0.533 29.263 28.738 -0.013 0.000 1.015 311 Q HN 0.669 nan 8.270 nan 0.000 0.477 312 Q N -0.068 119.729 119.800 -0.004 0.000 2.437 312 Q HA -0.197 4.144 4.340 0.001 0.000 0.274 312 Q C -0.395 175.606 176.000 0.003 0.000 1.165 312 Q CA 0.536 56.338 55.803 -0.000 0.000 0.925 312 Q CB -1.618 27.121 28.738 0.001 0.000 1.327 312 Q HN 0.402 nan 8.270 nan 0.000 0.505 313 L N 1.970 123.193 121.223 0.000 0.000 2.536 313 L HA 0.005 4.346 4.340 0.001 0.000 0.282 313 L C 1.837 178.718 176.870 0.017 0.000 1.174 313 L CA 1.988 56.831 54.840 0.004 0.000 0.989 313 L CB -1.110 40.943 42.059 -0.010 0.000 1.311 313 L HN 0.646 nan 8.230 nan 0.000 0.455 314 T N 2.271 116.838 114.554 0.021 0.000 1.832 314 T HA -0.331 4.020 4.350 0.001 0.000 0.683 314 T C 0.996 175.717 174.700 0.034 0.000 1.001 314 T CA 1.778 63.896 62.100 0.030 0.000 3.410 314 T CB -0.173 68.721 68.868 0.043 0.000 1.978 314 T HN 0.708 nan 8.240 nan 0.000 0.420 315 E N 0.533 120.760 120.200 0.046 0.000 2.419 315 E HA 0.178 4.529 4.350 0.001 0.000 0.190 315 E C 2.285 178.934 176.600 0.081 0.000 1.040 315 E CA -0.280 56.148 56.400 0.047 0.000 0.900 315 E CB 0.022 29.743 29.700 0.034 0.000 1.054 315 E HN 0.438 nan 8.360 nan 0.000 0.462 316 R N 0.992 121.556 120.500 0.107 0.000 2.091 316 R HA -0.177 4.164 4.340 0.001 0.000 0.238 316 R C 2.694 179.075 176.300 0.135 0.000 1.136 316 R CA 1.991 58.202 56.100 0.183 0.000 0.959 316 R CB -0.338 30.029 30.300 0.110 0.000 0.856 316 R HN 0.048 nan 8.270 nan 0.000 0.437 317 K N 0.857 121.295 120.400 0.064 0.000 2.009 317 K HA -0.162 4.159 4.320 0.001 0.000 0.210 317 K C 1.667 178.296 176.600 0.049 0.000 1.049 317 K CA 2.014 58.325 56.287 0.040 0.000 0.929 317 K CB -1.543 30.967 32.500 0.018 0.000 0.714 317 K HN 0.515 nan 8.250 nan 0.000 0.440 321 E N 1.098 121.328 120.200 0.050 0.000 2.153 321 E HA -0.068 4.282 4.350 0.001 0.000 0.194 321 E C 1.912 178.534 176.600 0.037 0.000 0.988 321 E CA 1.936 58.357 56.400 0.034 0.000 0.811 321 E CB -1.081 28.632 29.700 0.022 0.000 0.746 321 E HN 0.577 nan 8.360 nan 0.000 0.466 322 G N 0.127 108.946 108.800 0.031 0.000 2.404 322 G HA2 -0.077 3.884 3.960 0.001 0.000 0.215 322 G HA3 -0.077 3.884 3.960 0.001 0.000 0.215 322 G C 1.663 176.586 174.900 0.038 0.000 1.174 322 G CA 1.007 46.117 45.100 0.016 0.000 0.780 322 G HN 0.383 nan 8.290 nan 0.000 0.537 323 L N 1.482 122.739 121.223 0.056 0.000 2.013 323 L HA -0.070 4.271 4.340 0.001 0.000 0.212 323 L C 3.513 180.519 176.870 0.227 0.000 1.073 323 L CA 2.343 57.268 54.840 0.142 0.000 0.753 323 L CB -1.464 40.687 42.059 0.154 0.000 0.890 323 L HN 0.395 nan 8.230 nan 0.000 0.432 324 R N -0.457 120.126 120.500 0.138 0.000 2.113 324 R HA -0.244 4.097 4.340 0.001 0.000 0.244 324 R C 2.193 178.559 176.300 0.111 0.000 1.142 324 R CA 2.721 58.889 56.100 0.113 0.000 0.953 324 R CB -1.871 28.459 30.300 0.051 0.000 0.860 324 R HN 0.593 nan 8.270 nan 0.000 0.438 325 Q N 0.043 119.888 119.800 0.074 0.000 2.046 325 Q HA -0.177 4.164 4.340 0.001 0.000 0.200 325 Q C 2.243 178.255 176.000 0.019 0.000 0.975 325 Q CA 1.891 57.717 55.803 0.038 0.000 0.836 325 Q CB -1.051 27.700 28.738 0.021 0.000 0.896 325 Q HN 0.956 nan 8.270 nan 0.000 0.428 326 H N -1.179 117.833 119.070 -0.096 0.000 2.357 326 H HA -0.134 4.423 4.556 0.001 0.000 0.296 326 H C 1.144 176.283 175.328 -0.316 0.000 1.108 326 H CA 2.009 57.906 56.048 -0.251 0.000 1.273 326 H CB -0.134 29.389 29.762 -0.400 0.000 1.367 326 H HN 0.542 nan 8.280 nan 0.000 0.498 327 F N 0.469 120.391 119.950 -0.046 0.000 2.773 327 F HA 0.296 4.824 4.527 0.001 0.000 0.304 327 F C 1.321 177.058 175.800 -0.106 0.000 1.129 327 F CA 0.330 58.265 58.000 -0.108 0.000 1.378 327 F CB 0.036 39.005 39.000 -0.052 0.000 1.095 327 F HN 0.171 nan 8.300 nan 0.000 0.565 328 A N 0.000 122.830 122.820 0.017 0.000 2.254 328 A HA 0.000 4.321 4.320 0.001 0.000 0.244 328 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 328 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486