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 3ju7_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENIPFLRAST VPVIEYLDEL KEIDASHIYT NYGPINQRFE QTIXSGFFQN DATA SEQUENCE RGAVTTVANA TLGLXAAIQL KKRKKGKYAL XPSFTFPATP LAAIWCGLEP DATA SEQUENCE YFIDISIDDW YXDKTVLWDK IEELKEEVAI VVPYATFGSW XNLEEYEELE DATA SEQUENCE KKGVPVVVDA APGFGLXNGG XHYGQDFSGX IIYSFHATXP FGIGEGGLIY DATA SEQUENCE SKNEEDIQRI KRXGNFGFDT NRECTXXGFN CKXSEYAAAI GIATXKKWDD DATA SEQUENCE KLKERTRISE WYKQLLQSNG LXKKGWQLQK TEAVIQQFXP ILCPEEVRNK DATA SEQUENCE QVIEDLKKQK IEARLYFSPS CHQQVLFRNY KSTDLTRTNK IAKRIVSLPL DATA SEQUENCE WEGXTKEIVE QIVICLGQ 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.628 176.600 0.047 0.000 1.382 2 E CA 0.000 56.422 56.400 0.036 0.000 0.976 2 E CB 0.000 29.715 29.700 0.026 0.000 0.812 3 N N 0.026 118.762 118.700 0.060 0.000 2.509 3 N HA 0.607 5.347 4.740 -0.000 0.000 0.280 3 N C -0.867 174.717 175.510 0.123 0.000 1.306 3 N CA -0.781 52.317 53.050 0.079 0.000 0.782 3 N CB 2.009 40.538 38.487 0.069 0.000 1.493 3 N HN 0.241 nan 8.380 nan 0.000 0.498 4 I N 1.104 121.769 120.570 0.159 0.000 2.330 4 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 4 I C -2.164 174.125 176.117 0.286 0.000 1.025 4 I CA -1.901 59.559 61.300 0.266 0.000 1.197 4 I CB 1.753 39.897 38.000 0.239 0.000 1.358 4 I HN 0.315 nan 8.210 nan 0.000 0.467 5 P HA 0.085 nan 4.420 nan 0.000 0.276 5 P C 0.475 178.024 177.300 0.415 0.000 1.252 5 P CA -0.325 62.914 63.100 0.232 0.000 0.802 5 P CB 1.270 32.994 31.700 0.040 0.000 1.035 6 F N 1.218 121.306 119.950 0.230 0.000 2.084 6 F HA 0.045 4.572 4.527 0.000 0.000 0.296 6 F C 0.639 176.674 175.800 0.391 0.000 1.111 6 F CA 1.393 59.568 58.000 0.291 0.000 1.224 6 F CB -0.108 38.997 39.000 0.175 0.000 0.991 6 F HN 0.058 nan 8.300 nan 0.000 0.471 7 L N 1.179 122.553 121.223 0.252 0.000 2.322 7 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 7 L C -0.344 176.387 176.870 -0.232 0.000 1.014 7 L CA -0.572 54.323 54.840 0.092 0.000 0.815 7 L CB 1.822 44.014 42.059 0.221 0.000 1.247 7 L HN -0.092 nan 8.230 nan 0.000 0.421 8 R N 2.892 123.130 120.500 -0.436 0.000 2.680 8 R HA 0.562 4.902 4.340 -0.000 0.000 0.278 8 R C -0.880 175.315 176.300 -0.176 0.000 1.582 8 R CA -0.326 55.463 56.100 -0.518 0.000 1.177 8 R CB 1.390 30.969 30.300 -1.202 0.000 1.232 8 R HN 0.775 nan 8.270 nan 0.000 0.528 9 A N 1.628 124.410 122.820 -0.064 0.000 2.371 9 A HA 0.494 4.814 4.320 -0.000 0.000 0.257 9 A C -0.325 177.261 177.584 0.003 0.000 1.089 9 A CA -0.131 51.916 52.037 0.017 0.000 0.794 9 A CB 0.995 20.010 19.000 0.025 0.000 1.029 9 A HN 0.572 nan 8.150 nan 0.000 0.488 10 S N 0.811 116.533 115.700 0.037 0.000 2.383 10 S HA 0.378 4.848 4.470 -0.000 0.000 0.196 10 S C 0.037 174.654 174.600 0.029 0.000 1.364 10 S CA -0.251 57.967 58.200 0.030 0.000 1.212 10 S CB 0.714 63.944 63.200 0.050 0.000 1.171 10 S HN 1.095 nan 8.310 nan 0.000 0.456 11 T N -0.535 114.026 114.554 0.012 0.000 2.849 11 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 11 T C 0.790 175.503 174.700 0.022 0.000 1.004 11 T CA -0.824 61.273 62.100 -0.005 0.000 1.021 11 T CB 0.462 69.313 68.868 -0.028 0.000 1.013 11 T HN 0.474 nan 8.240 nan 0.000 0.527 12 V N -0.203 119.723 119.914 0.020 0.000 2.673 12 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 12 V C -2.051 174.137 176.094 0.157 0.000 1.046 12 V CA -1.599 60.745 62.300 0.072 0.000 1.126 12 V CB -0.797 31.070 31.823 0.074 0.000 0.934 12 V HN 0.879 nan 8.190 nan 0.000 0.487 13 P HA 0.142 nan 4.420 nan 0.000 0.274 13 P C 0.958 178.212 177.300 -0.077 0.000 1.246 13 P CA -0.278 62.849 63.100 0.046 0.000 0.795 13 P CB 1.608 33.303 31.700 -0.008 0.000 1.006 14 V N 1.835 121.611 119.914 -0.229 0.000 2.380 14 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 14 V C 2.172 177.865 176.094 -0.669 0.000 1.063 14 V CA 1.758 63.620 62.300 -0.729 0.000 1.055 14 V CB -1.169 30.424 31.823 -0.384 0.000 0.657 14 V HN 0.449 nan 8.190 nan 0.000 0.455 15 I N 0.607 120.989 120.570 -0.313 0.000 2.399 15 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 15 I C 2.290 178.299 176.117 -0.180 0.000 1.146 15 I CA 1.732 62.907 61.300 -0.209 0.000 1.412 15 I CB -0.500 37.433 38.000 -0.112 0.000 1.076 15 I HN 0.429 nan 8.210 nan 0.000 0.432 16 E N -0.666 119.438 120.200 -0.161 0.000 2.285 16 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 16 E C 1.328 177.952 176.600 0.039 0.000 0.997 16 E CA 0.996 57.380 56.400 -0.025 0.000 0.845 16 E CB -0.214 29.521 29.700 0.058 0.000 0.782 16 E HN 0.818 nan 8.360 nan 0.000 0.491 17 Y N -2.168 118.116 120.300 -0.027 0.000 2.588 17 Y HA 0.321 4.871 4.550 -0.000 0.000 0.247 17 Y C 1.624 177.518 175.900 -0.009 0.000 1.157 17 Y CA -0.524 57.560 58.100 -0.028 0.000 1.215 17 Y CB -0.298 38.136 38.460 -0.044 0.000 1.245 17 Y HN -0.174 nan 8.280 nan 0.000 0.534 18 L N 1.650 122.748 121.223 -0.210 0.000 2.042 18 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 18 L C 1.593 178.452 176.870 -0.019 0.000 1.076 18 L CA 1.914 56.680 54.840 -0.123 0.000 0.749 18 L CB -0.661 41.309 42.059 -0.149 0.000 0.893 18 L HN 0.259 nan 8.230 nan 0.000 0.432 19 D N -0.430 119.964 120.400 -0.010 0.000 2.116 19 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 19 D C 2.056 178.370 176.300 0.024 0.000 0.998 19 D CA 1.598 55.602 54.000 0.007 0.000 0.836 19 D CB -0.047 40.757 40.800 0.007 0.000 0.951 19 D HN 0.415 nan 8.370 nan 0.000 0.449 20 E N 0.346 120.575 120.200 0.048 0.000 2.110 20 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 20 E C 2.361 178.993 176.600 0.054 0.000 0.988 20 E CA 0.291 56.719 56.400 0.047 0.000 0.804 20 E CB -0.242 29.495 29.700 0.061 0.000 0.745 20 E HN 0.288 nan 8.360 nan 0.000 0.458 21 L N 0.597 121.889 121.223 0.115 0.000 2.017 21 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 21 L C 2.177 179.096 176.870 0.080 0.000 1.073 21 L CA 1.410 56.342 54.840 0.153 0.000 0.745 21 L CB -0.456 41.724 42.059 0.202 0.000 0.894 21 L HN 0.099 nan 8.230 nan 0.000 0.432 22 K N 0.121 120.548 120.400 0.045 0.000 2.147 22 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 22 K C 1.942 178.537 176.600 -0.008 0.000 1.049 22 K CA 1.340 57.638 56.287 0.019 0.000 0.936 22 K CB -0.122 32.385 32.500 0.012 0.000 0.722 22 K HN 0.407 nan 8.250 nan 0.000 0.446 23 E N 0.914 121.105 120.200 -0.015 0.000 2.077 23 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 23 E C 2.034 178.576 176.600 -0.096 0.000 0.989 23 E CA 1.019 57.394 56.400 -0.041 0.000 0.800 23 E CB -0.164 29.515 29.700 -0.035 0.000 0.746 23 E HN 0.267 nan 8.360 nan 0.000 0.452 24 I N 1.577 122.073 120.570 -0.124 0.000 2.208 24 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 24 I C 1.884 177.813 176.117 -0.314 0.000 1.097 24 I CA 1.075 62.215 61.300 -0.268 0.000 1.363 24 I CB -0.220 37.591 38.000 -0.316 0.000 1.051 24 I HN 0.034 nan 8.210 nan 0.000 0.413 25 D N 0.943 121.263 120.400 -0.134 0.000 2.117 25 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 25 D C 2.261 178.422 176.300 -0.232 0.000 0.987 25 D CA 1.584 55.508 54.000 -0.126 0.000 0.829 25 D CB -0.156 40.640 40.800 -0.005 0.000 0.961 25 D HN 0.352 nan 8.370 nan 0.000 0.460 26 A N 0.694 123.453 122.820 -0.102 0.000 1.930 26 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 26 A C 2.296 179.902 177.584 0.036 0.000 1.175 26 A CA 2.157 54.190 52.037 -0.008 0.000 0.627 26 A CB -0.433 18.570 19.000 0.005 0.000 0.815 26 A HN 0.322 nan 8.150 nan 0.000 0.443 27 S N -2.569 113.083 115.700 -0.079 0.000 2.478 27 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 27 S C 0.787 175.382 174.600 -0.009 0.000 1.008 27 S CA 0.714 58.885 58.200 -0.049 0.000 0.928 27 S CB -0.563 62.563 63.200 -0.123 0.000 0.781 27 S HN 0.645 nan 8.310 nan 0.000 0.518 28 H N 0.286 119.188 119.070 -0.280 0.000 2.820 28 H HA -0.107 4.449 4.556 -0.000 0.000 0.295 28 H C -0.798 174.271 175.328 -0.432 0.000 1.187 28 H CA 1.142 57.016 56.048 -0.290 0.000 1.144 28 H CB -1.920 27.862 29.762 0.034 0.000 1.354 28 H HN 0.505 nan 8.280 nan 0.000 0.395 29 I N 0.356 120.559 120.570 -0.613 0.000 2.418 29 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 29 I C 0.239 175.970 176.117 -0.643 0.000 1.008 29 I CA -0.421 60.644 61.300 -0.391 0.000 1.104 29 I CB 1.211 39.107 38.000 -0.173 0.000 1.264 29 I HN -0.028 nan 8.210 nan 0.000 0.438 30 Y N 2.893 123.139 120.300 -0.091 0.000 2.423 30 Y HA 0.275 4.825 4.550 0.000 0.000 0.257 30 Y C 0.989 176.800 175.900 -0.149 0.000 1.087 30 Y CA -0.080 57.906 58.100 -0.191 0.000 1.258 30 Y CB 1.097 39.505 38.460 -0.087 0.000 1.237 30 Y HN 0.598 nan 8.280 nan 0.000 0.517 31 T N -1.431 113.155 114.554 0.054 0.000 2.649 31 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 31 T C -1.601 173.079 174.700 -0.034 0.000 1.409 31 T CA -0.527 61.568 62.100 -0.008 0.000 1.021 31 T CB 0.217 69.095 68.868 0.017 0.000 1.726 31 T HN 0.084 nan 8.240 nan 0.000 0.475 32 N N 0.587 119.208 118.700 -0.132 0.000 2.726 32 N HA -0.142 4.598 4.740 -0.000 0.000 0.253 32 N C -0.930 174.541 175.510 -0.064 0.000 1.059 32 N CA 1.360 54.306 53.050 -0.173 0.000 0.701 32 N CB -2.215 36.288 38.487 0.027 0.000 0.899 32 N HN 0.768 nan 8.380 nan 0.000 0.548 33 Y N -3.783 116.541 120.300 0.041 0.000 3.389 33 Y HA -0.218 4.332 4.550 -0.000 0.000 0.213 33 Y C 1.525 177.443 175.900 0.030 0.000 1.272 33 Y CA 0.780 58.903 58.100 0.038 0.000 1.444 33 Y CB -1.723 36.760 38.460 0.038 0.000 1.445 33 Y HN 0.500 nan 8.280 nan 0.000 0.583 34 G N 0.027 108.877 108.800 0.084 0.000 2.611 34 G HA2 0.332 4.292 3.960 -0.000 0.000 0.273 34 G HA3 0.332 4.292 3.960 -0.000 0.000 0.273 34 G C -1.134 173.794 174.900 0.046 0.000 1.305 34 G CA -0.464 44.660 45.100 0.041 0.000 1.010 34 G HN 0.111 nan 8.290 nan 0.000 0.509 35 P HA -0.039 nan 4.420 nan 0.000 0.217 35 P C 1.954 179.273 177.300 0.033 0.000 1.150 35 P CA 0.844 63.956 63.100 0.021 0.000 0.832 35 P CB 0.151 31.848 31.700 -0.005 0.000 0.787 36 I N -0.652 119.922 120.570 0.008 0.000 2.252 36 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 36 I C 2.303 178.475 176.117 0.092 0.000 1.102 36 I CA 1.517 62.830 61.300 0.021 0.000 1.385 36 I CB -0.822 37.154 38.000 -0.040 0.000 1.064 36 I HN -0.013 nan 8.210 nan 0.000 0.414 37 N N 1.117 119.875 118.700 0.097 0.000 2.069 37 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 37 N C 1.912 177.546 175.510 0.206 0.000 1.031 37 N CA 1.617 54.779 53.050 0.186 0.000 0.852 37 N CB -0.023 38.560 38.487 0.159 0.000 1.018 37 N HN 0.318 nan 8.380 nan 0.000 0.423 38 Q N -0.374 119.516 119.800 0.150 0.000 2.124 38 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 38 Q C 2.154 178.224 176.000 0.116 0.000 0.977 38 Q CA 1.086 56.961 55.803 0.120 0.000 0.850 38 Q CB -0.145 28.646 28.738 0.088 0.000 0.901 38 Q HN 0.376 nan 8.270 nan 0.000 0.429 39 R N -0.030 120.544 120.500 0.124 0.000 2.092 39 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 39 R C 2.064 178.480 176.300 0.194 0.000 1.119 39 R CA 0.952 57.127 56.100 0.124 0.000 0.970 39 R CB -0.176 30.182 30.300 0.097 0.000 0.864 39 R HN 0.211 nan 8.270 nan 0.000 0.440 40 F N 2.262 122.238 119.950 0.043 0.000 2.102 40 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 40 F C 1.687 177.533 175.800 0.077 0.000 1.105 40 F CA 1.785 59.813 58.000 0.048 0.000 1.239 40 F CB -0.440 38.581 39.000 0.034 0.000 0.991 40 F HN 0.066 nan 8.300 nan 0.000 0.474 41 E N -0.579 119.630 120.200 0.015 0.000 2.077 41 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 41 E C 2.219 178.825 176.600 0.010 0.000 0.989 41 E CA 1.623 57.986 56.400 -0.063 0.000 0.800 41 E CB -0.324 29.385 29.700 0.014 0.000 0.746 41 E HN 0.355 nan 8.360 nan 0.000 0.452 42 Q N -0.236 119.595 119.800 0.052 0.000 2.084 42 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 42 Q C 2.459 178.492 176.000 0.054 0.000 0.978 42 Q CA 1.748 57.585 55.803 0.057 0.000 0.844 42 Q CB -0.826 27.947 28.738 0.058 0.000 0.898 42 Q HN 0.481 nan 8.270 nan 0.000 0.426 43 T N 0.860 115.454 114.554 0.066 0.000 2.720 43 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 43 T C 1.257 175.961 174.700 0.007 0.000 1.037 43 T CA 0.842 62.973 62.100 0.052 0.000 1.144 43 T CB -0.347 68.595 68.868 0.122 0.000 0.864 43 T HN 0.311 nan 8.240 nan 0.000 0.444 47 G N -0.213 108.482 108.800 -0.175 0.000 2.494 47 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 47 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 47 G C 0.738 175.305 174.900 -0.555 0.000 1.140 47 G CA 0.723 45.596 45.100 -0.379 0.000 0.801 47 G HN 0.426 nan 8.290 nan 0.000 0.536 48 F N -1.675 118.070 119.950 -0.343 0.000 2.619 48 F HA 0.448 4.975 4.527 -0.000 0.000 0.281 48 F C 1.110 176.498 175.800 -0.685 0.000 1.065 48 F CA -0.658 56.914 58.000 -0.713 0.000 1.304 48 F CB 0.288 38.422 39.000 -1.444 0.000 1.059 48 F HN 0.004 nan 8.300 nan 0.000 0.648 49 F N 0.413 120.364 119.950 0.002 0.000 2.639 49 F HA 0.249 4.776 4.527 0.000 0.000 0.302 49 F C 0.588 176.414 175.800 0.042 0.000 1.097 49 F CA -0.400 57.591 58.000 -0.015 0.000 1.294 49 F CB -0.574 38.405 39.000 -0.035 0.000 1.027 49 F HN -0.071 nan 8.300 nan 0.000 0.550 50 Q N 0.406 120.297 119.800 0.151 0.000 2.494 50 Q HA -0.317 4.023 4.340 -0.000 0.000 0.266 50 Q C -0.160 175.916 176.000 0.127 0.000 1.053 50 Q CA 0.601 56.473 55.803 0.114 0.000 1.029 50 Q CB -1.732 27.074 28.738 0.113 0.000 1.423 50 Q HN 0.444 nan 8.270 nan 0.000 0.516 51 N N -0.469 118.318 118.700 0.146 0.000 2.678 51 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 51 N C -0.817 174.772 175.510 0.131 0.000 1.119 51 N CA 1.690 54.817 53.050 0.127 0.000 0.718 51 N CB -0.518 38.017 38.487 0.079 0.000 1.060 51 N HN 0.478 nan 8.380 nan 0.000 0.552 52 R N 0.168 120.779 120.500 0.185 0.000 2.437 52 R HA 0.610 4.950 4.340 -0.000 0.000 0.310 52 R C 1.063 177.502 176.300 0.230 0.000 0.955 52 R CA 0.042 56.244 56.100 0.170 0.000 0.851 52 R CB 1.760 32.157 30.300 0.162 0.000 1.161 52 R HN 0.223 nan 8.270 nan 0.000 0.446 53 G N 1.478 110.338 108.800 0.100 0.000 2.484 53 G HA2 0.108 4.068 3.960 -0.000 0.000 0.225 53 G HA3 0.108 4.068 3.960 -0.000 0.000 0.225 53 G C -1.230 173.624 174.900 -0.075 0.000 1.250 53 G CA -0.403 44.666 45.100 -0.052 0.000 0.926 53 G HN 0.941 nan 8.290 nan 0.000 0.581 54 A N -1.858 120.821 122.820 -0.235 0.000 2.599 54 A HA 0.944 5.264 4.320 -0.000 0.000 0.294 54 A C -0.330 177.150 177.584 -0.174 0.000 1.055 54 A CA 0.610 52.562 52.037 -0.143 0.000 0.683 54 A CB 1.220 20.136 19.000 -0.140 0.000 1.278 54 A HN 2.432 nan 8.150 nan 0.000 0.412 55 V N -1.588 118.296 119.914 -0.049 0.000 3.001 55 V HA 0.982 5.102 4.120 -0.000 0.000 0.314 55 V C -0.315 175.774 176.094 -0.008 0.000 1.099 55 V CA -0.247 62.049 62.300 -0.006 0.000 0.989 55 V CB 1.598 33.467 31.823 0.076 0.000 1.040 55 V HN 1.509 nan 8.190 nan 0.000 0.434 56 T N 1.755 116.317 114.554 0.013 0.000 2.886 56 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 56 T C -0.021 174.725 174.700 0.077 0.000 1.012 56 T CA 0.328 62.459 62.100 0.050 0.000 0.982 56 T CB 1.352 70.247 68.868 0.046 0.000 1.018 56 T HN 1.511 nan 8.240 nan 0.000 0.451 57 T N 1.297 115.928 114.554 0.128 0.000 2.813 57 T HA 0.624 4.974 4.350 -0.000 0.000 0.297 57 T C 0.395 175.167 174.700 0.120 0.000 1.036 57 T CA -0.289 61.898 62.100 0.144 0.000 1.044 57 T CB 0.654 69.664 68.868 0.237 0.000 0.993 57 T HN 0.959 nan 8.240 nan 0.000 0.535 58 V N -2.064 117.890 119.914 0.067 0.000 3.159 58 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 58 V C 1.117 177.212 176.094 0.001 0.000 1.190 58 V CA -0.738 61.571 62.300 0.014 0.000 1.037 58 V CB 0.931 32.749 31.823 -0.008 0.000 1.060 58 V HN 1.070 nan 8.190 nan 0.000 0.437 59 A N 1.726 124.513 122.820 -0.055 0.000 1.969 59 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 59 A C 0.803 178.384 177.584 -0.005 0.000 1.169 59 A CA 2.060 54.073 52.037 -0.040 0.000 0.635 59 A CB -0.966 17.971 19.000 -0.105 0.000 0.810 59 A HN 1.614 nan 8.150 nan 0.000 0.445 60 N N -5.106 113.579 118.700 -0.026 0.000 2.961 60 N HA 0.510 5.250 4.740 -0.000 0.000 0.245 60 N C 0.061 175.558 175.510 -0.023 0.000 1.404 60 N CA -0.004 53.050 53.050 0.006 0.000 0.880 60 N CB 0.714 39.224 38.487 0.039 0.000 1.461 60 N HN 0.035 nan 8.380 nan 0.000 0.510 61 A N -0.163 122.647 122.820 -0.016 0.000 1.969 61 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 61 A C 1.618 179.198 177.584 -0.007 0.000 1.169 61 A CA 1.978 53.994 52.037 -0.034 0.000 0.635 61 A CB -1.291 17.688 19.000 -0.034 0.000 0.810 61 A HN 0.765 nan 8.150 nan 0.000 0.445 62 T N 0.662 115.225 114.554 0.016 0.000 2.746 62 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 62 T C 1.771 176.478 174.700 0.010 0.000 1.039 62 T CA 1.473 63.589 62.100 0.027 0.000 1.142 62 T CB -0.377 68.520 68.868 0.048 0.000 0.866 62 T HN 0.397 nan 8.240 nan 0.000 0.444 63 L N 0.674 121.882 121.223 -0.026 0.000 2.083 63 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 63 L C 3.009 179.926 176.870 0.078 0.000 1.083 63 L CA 1.233 56.059 54.840 -0.023 0.000 0.752 63 L CB -1.005 40.929 42.059 -0.209 0.000 0.899 63 L HN 0.353 nan 8.230 nan 0.000 0.433 64 G N 0.313 109.128 108.800 0.025 0.000 2.418 64 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 64 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 64 G C 1.030 175.949 174.900 0.033 0.000 1.158 64 G CA 0.124 45.243 45.100 0.030 0.000 0.771 64 G HN 0.073 nan 8.290 nan 0.000 0.545 68 A N 0.540 123.355 122.820 -0.008 0.000 1.898 68 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 68 A C 1.936 179.499 177.584 -0.035 0.000 1.181 68 A CA 1.739 53.761 52.037 -0.025 0.000 0.620 68 A CB -0.680 18.309 19.000 -0.019 0.000 0.819 68 A HN 0.589 nan 8.150 nan 0.000 0.442 69 I N -0.864 119.689 120.570 -0.028 0.000 2.252 69 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 69 I C 2.726 178.815 176.117 -0.046 0.000 1.102 69 I CA 1.637 62.919 61.300 -0.031 0.000 1.385 69 I CB -0.212 37.779 38.000 -0.016 0.000 1.064 69 I HN 0.396 nan 8.210 nan 0.000 0.414 70 Q N 1.198 120.959 119.800 -0.066 0.000 2.084 70 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 70 Q C 2.058 178.007 176.000 -0.085 0.000 0.978 70 Q CA 1.789 57.537 55.803 -0.091 0.000 0.844 70 Q CB -0.397 28.245 28.738 -0.160 0.000 0.898 70 Q HN 0.429 nan 8.270 nan 0.000 0.426 71 L N 0.089 121.262 121.223 -0.084 0.000 2.056 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 71 L C 1.624 178.456 176.870 -0.062 0.000 1.078 71 L CA 1.916 56.712 54.840 -0.072 0.000 0.749 71 L CB -0.151 41.867 42.059 -0.068 0.000 0.901 71 L HN 0.096 nan 8.230 nan 0.000 0.433 72 K N -0.271 120.094 120.400 -0.057 0.000 2.352 72 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 72 K C 0.235 176.804 176.600 -0.051 0.000 1.038 72 K CA -0.072 56.182 56.287 -0.055 0.000 1.023 72 K CB 0.143 32.612 32.500 -0.052 0.000 0.840 72 K HN 0.355 nan 8.250 nan 0.000 0.519 73 K N 1.944 122.314 120.400 -0.049 0.000 2.469 73 K HA 0.028 4.348 4.320 -0.000 0.000 0.274 73 K C -0.522 176.048 176.600 -0.050 0.000 0.983 73 K CA -0.022 56.237 56.287 -0.047 0.000 0.974 73 K CB 0.519 32.991 32.500 -0.047 0.000 0.913 73 K HN -0.109 nan 8.250 nan 0.000 0.493 74 R N 1.298 121.768 120.500 -0.050 0.000 2.491 74 R HA 0.005 4.345 4.340 -0.000 0.000 0.283 74 R C 1.527 177.796 176.300 -0.052 0.000 1.072 74 R CA 0.442 56.511 56.100 -0.051 0.000 1.048 74 R CB 0.663 30.932 30.300 -0.052 0.000 0.983 74 R HN 0.907 nan 8.270 nan 0.000 0.450 75 K N 1.978 122.349 120.400 -0.048 0.000 2.074 75 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 75 K C 1.899 178.469 176.600 -0.050 0.000 1.048 75 K CA 2.030 58.290 56.287 -0.046 0.000 0.926 75 K CB -0.296 32.180 32.500 -0.040 0.000 0.713 75 K HN 0.383 nan 8.250 nan 0.000 0.444 76 K N -0.468 119.902 120.400 -0.050 0.000 2.374 76 K HA 0.250 4.570 4.320 -0.000 0.000 0.196 76 K C 1.295 177.855 176.600 -0.068 0.000 1.023 76 K CA 0.018 56.273 56.287 -0.053 0.000 1.103 76 K CB 0.235 32.709 32.500 -0.044 0.000 0.848 76 K HN 0.766 nan 8.250 nan 0.000 0.528 77 G N 0.841 109.599 108.800 -0.071 0.000 2.606 77 G HA2 0.165 4.125 3.960 -0.000 0.000 0.252 77 G HA3 0.165 4.125 3.960 -0.000 0.000 0.252 77 G C 0.547 175.365 174.900 -0.137 0.000 1.206 77 G CA -0.053 44.996 45.100 -0.086 0.000 0.861 77 G HN 0.322 nan 8.290 nan 0.000 0.561 78 K N -1.080 119.185 120.400 -0.226 0.000 2.504 78 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 78 K C -0.668 175.662 176.600 -0.449 0.000 1.350 78 K CA -0.128 55.919 56.287 -0.400 0.000 0.953 78 K CB 0.447 32.570 32.500 -0.628 0.000 1.243 78 K HN 0.444 nan 8.250 nan 0.000 0.534 79 Y N 0.644 120.930 120.300 -0.023 0.000 2.420 79 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 79 Y C -0.288 175.576 175.900 -0.061 0.000 1.094 79 Y CA -1.326 56.759 58.100 -0.025 0.000 1.126 79 Y CB 1.938 40.416 38.460 0.031 0.000 1.217 79 Y HN 0.022 nan 8.280 nan 0.000 0.462 80 A N 4.059 126.935 122.820 0.093 0.000 2.273 80 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 80 A C -0.754 176.832 177.584 0.003 0.000 1.358 80 A CA -0.454 51.588 52.037 0.008 0.000 0.910 80 A CB -0.334 18.636 19.000 -0.049 0.000 1.159 80 A HN 0.633 nan 8.150 nan 0.000 0.526 84 S N 0.225 116.011 115.700 0.144 0.000 2.414 84 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 84 S C 0.614 175.160 174.600 -0.089 0.000 1.022 84 S CA 0.092 58.115 58.200 -0.295 0.000 0.958 84 S CB -0.417 62.546 63.200 -0.395 0.000 0.797 84 S HN 0.374 nan 8.310 nan 0.000 0.493 85 F N 2.783 122.706 119.950 -0.044 0.000 2.679 85 F HA 0.453 4.980 4.527 0.000 0.000 0.351 85 F C 0.275 176.009 175.800 -0.111 0.000 1.279 85 F CA 0.324 58.328 58.000 0.006 0.000 1.227 85 F CB -0.142 38.936 39.000 0.130 0.000 1.623 85 F HN 0.082 nan 8.300 nan 0.000 0.666 86 T N 3.300 117.408 114.554 -0.744 0.000 2.711 86 T HA 0.293 4.643 4.350 -0.000 0.000 0.302 86 T C -1.370 172.436 174.700 -1.491 0.000 1.373 86 T CA -0.597 60.824 62.100 -1.133 0.000 1.000 86 T CB 0.504 69.023 68.868 -0.581 0.000 1.483 86 T HN 0.043 nan 8.240 nan 0.000 0.499 87 F N 2.682 121.854 119.950 -1.295 0.000 2.399 87 F HA 0.482 5.009 4.527 0.000 0.000 0.342 87 F C -1.684 173.890 175.800 -0.377 0.000 1.106 87 F CA -1.938 55.685 58.000 -0.628 0.000 1.196 87 F CB 1.474 40.312 39.000 -0.269 0.000 1.163 87 F HN 0.393 nan 8.300 nan 0.000 0.547 88 P HA -0.177 nan 4.420 nan 0.000 0.222 88 P C 1.068 178.182 177.300 -0.309 0.000 1.142 88 P CA 1.990 64.796 63.100 -0.490 0.000 0.788 88 P CB -0.078 31.452 31.700 -0.283 0.000 0.767 89 A N -0.877 121.751 122.820 -0.321 0.000 1.940 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 89 A C 2.113 179.682 177.584 -0.026 0.000 1.176 89 A CA 2.363 54.379 52.037 -0.034 0.000 0.631 89 A CB -1.721 17.383 19.000 0.174 0.000 0.814 89 A HN 0.196 nan 8.150 nan 0.000 0.446 90 T N 0.653 115.141 114.554 -0.110 0.000 2.643 90 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 90 T C -0.064 174.579 174.700 -0.095 0.000 1.045 90 T CA 1.584 63.620 62.100 -0.107 0.000 1.155 90 T CB -1.336 67.434 68.868 -0.163 0.000 0.863 90 T HN 0.512 nan 8.240 nan 0.000 0.420 91 P HA 0.036 nan 4.420 nan 0.000 0.219 91 P C 1.673 178.990 177.300 0.028 0.000 1.150 91 P CA 0.883 63.882 63.100 -0.169 0.000 0.814 91 P CB -0.279 31.163 31.700 -0.430 0.000 0.787 92 L N -0.219 121.091 121.223 0.145 0.000 2.043 92 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 92 L C 2.830 179.882 176.870 0.303 0.000 1.075 92 L CA 1.817 56.833 54.840 0.294 0.000 0.752 92 L CB -1.260 40.992 42.059 0.320 0.000 0.891 92 L HN -0.034 nan 8.230 nan 0.000 0.432 93 A N -0.085 122.850 122.820 0.191 0.000 1.902 93 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 93 A C 2.557 180.232 177.584 0.152 0.000 1.181 93 A CA 1.791 53.935 52.037 0.179 0.000 0.623 93 A CB -0.788 18.262 19.000 0.084 0.000 0.818 93 A HN 0.416 nan 8.150 nan 0.000 0.443 94 A N 0.014 122.873 122.820 0.065 0.000 1.892 94 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 94 A C 2.129 179.724 177.584 0.018 0.000 1.188 94 A CA 1.774 53.816 52.037 0.008 0.000 0.631 94 A CB -0.678 18.279 19.000 -0.072 0.000 0.822 94 A HN 0.527 nan 8.150 nan 0.000 0.447 95 I N -2.917 117.671 120.570 0.030 0.000 2.252 95 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 95 I C 2.359 178.465 176.117 -0.019 0.000 1.102 95 I CA 1.106 62.393 61.300 -0.022 0.000 1.385 95 I CB -0.372 37.617 38.000 -0.017 0.000 1.064 95 I HN 0.511 nan 8.210 nan 0.000 0.414 96 W N 0.036 121.350 121.300 0.024 0.000 2.364 96 W HA -0.195 4.465 4.660 -0.000 0.000 0.281 96 W C 2.246 178.759 176.519 -0.010 0.000 1.219 96 W CA 0.607 57.966 57.345 0.023 0.000 1.220 96 W CB -0.364 29.126 29.460 0.049 0.000 1.127 96 W HN 0.161 nan 8.180 nan 0.000 0.556 97 C N 0.242 119.649 119.300 0.178 0.000 2.578 97 C HA 0.385 4.845 4.460 -0.000 0.000 0.285 97 C C 1.820 176.820 174.990 0.016 0.000 1.297 97 C CA 0.780 59.839 59.018 0.068 0.000 1.690 97 C CB -1.416 26.339 27.740 0.024 0.000 1.773 97 C HN 0.630 nan 8.230 nan 0.000 0.594 98 G N 0.828 109.632 108.800 0.006 0.000 2.153 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 98 G C -0.091 174.778 174.900 -0.051 0.000 0.994 98 G CA 0.080 45.162 45.100 -0.030 0.000 0.698 98 G HN 0.543 nan 8.290 nan 0.000 0.521 99 L N -0.444 120.746 121.223 -0.056 0.000 2.334 99 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 99 L C 0.444 177.248 176.870 -0.110 0.000 1.018 99 L CA -1.013 53.775 54.840 -0.085 0.000 0.811 99 L CB 1.400 43.415 42.059 -0.073 0.000 1.271 99 L HN 0.118 nan 8.230 nan 0.000 0.443 100 E N 1.877 122.009 120.200 -0.113 0.000 2.175 100 E HA 0.305 4.655 4.350 -0.000 0.000 0.278 100 E C -2.378 174.097 176.600 -0.209 0.000 0.969 100 E CA -1.909 54.388 56.400 -0.172 0.000 0.796 100 E CB 1.367 31.128 29.700 0.102 0.000 1.104 100 E HN 0.257 nan 8.360 nan 0.000 0.395 101 P HA -0.053 nan 4.420 nan 0.000 0.269 101 P C -1.295 175.697 177.300 -0.512 0.000 1.209 101 P CA 0.238 62.962 63.100 -0.626 0.000 0.776 101 P CB 0.258 31.333 31.700 -1.042 0.000 0.876 102 Y N 2.992 122.974 120.300 -0.531 0.000 2.333 102 Y HA 0.426 4.976 4.550 -0.000 0.000 0.324 102 Y C -1.112 174.591 175.900 -0.329 0.000 1.033 102 Y CA -1.160 56.693 58.100 -0.412 0.000 1.224 102 Y CB 0.263 38.498 38.460 -0.375 0.000 1.120 102 Y HN 0.155 nan 8.280 nan 0.000 0.457 103 F N 5.900 125.905 119.950 0.092 0.000 2.443 103 F HA 0.359 4.886 4.527 -0.000 0.000 0.353 103 F C 0.086 175.962 175.800 0.127 0.000 1.101 103 F CA -0.478 57.569 58.000 0.077 0.000 1.226 103 F CB 0.417 39.421 39.000 0.007 0.000 1.140 103 F HN 0.178 nan 8.300 nan 0.000 0.557 104 I N 2.313 123.072 120.570 0.315 0.000 2.474 104 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 104 I C -0.047 176.174 176.117 0.174 0.000 1.005 104 I CA -0.799 60.631 61.300 0.216 0.000 1.113 104 I CB 1.475 39.587 38.000 0.186 0.000 1.289 104 I HN 0.436 nan 8.210 nan 0.000 0.436 105 D N 4.605 125.079 120.400 0.124 0.000 2.368 105 D HA 0.339 4.979 4.640 -0.000 0.000 0.240 105 D C -0.127 176.243 176.300 0.117 0.000 1.169 105 D CA 0.042 54.096 54.000 0.089 0.000 0.906 105 D CB 0.900 41.734 40.800 0.057 0.000 1.187 105 D HN 0.449 nan 8.370 nan 0.000 0.435 106 I N -1.651 118.978 120.570 0.099 0.000 2.822 106 I HA 0.481 4.651 4.170 -0.000 0.000 0.312 106 I C 0.011 176.183 176.117 0.092 0.000 1.011 106 I CA -0.873 60.499 61.300 0.120 0.000 1.105 106 I CB 1.695 39.761 38.000 0.109 0.000 1.291 106 I HN 0.024 nan 8.210 nan 0.000 0.474 107 S N 2.362 118.126 115.700 0.107 0.000 2.576 107 S HA 0.193 4.663 4.470 -0.000 0.000 0.276 107 S C 0.737 175.414 174.600 0.128 0.000 1.339 107 S CA -0.408 57.842 58.200 0.083 0.000 1.039 107 S CB 1.273 64.504 63.200 0.052 0.000 0.902 107 S HN 0.667 nan 8.310 nan 0.000 0.516 108 I N 1.798 122.435 120.570 0.112 0.000 2.928 108 I HA -0.091 4.079 4.170 -0.000 0.000 0.266 108 I C 1.477 177.764 176.117 0.284 0.000 1.234 108 I CA 1.054 62.458 61.300 0.173 0.000 1.483 108 I CB -0.127 37.929 38.000 0.093 0.000 1.097 108 I HN 0.748 nan 8.210 nan 0.000 0.455 109 D N -0.730 119.708 120.400 0.064 0.000 2.490 109 D HA -0.097 4.543 4.640 -0.000 0.000 0.244 109 D C 1.558 177.471 176.300 -0.645 0.000 0.979 109 D CA 1.158 55.070 54.000 -0.147 0.000 0.924 109 D CB -0.838 39.898 40.800 -0.107 0.000 1.075 109 D HN 0.433 nan 8.370 nan 0.000 0.488 110 D N -1.610 118.463 120.400 -0.546 0.000 2.327 110 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 110 D C 0.306 176.031 176.300 -0.958 0.000 0.989 110 D CA -0.020 53.472 54.000 -0.848 0.000 0.873 110 D CB -0.523 39.903 40.800 -0.623 0.000 0.955 110 D HN 0.246 nan 8.370 nan 0.000 0.515 111 W N -0.968 120.104 121.300 -0.381 0.000 3.160 111 W HA -0.241 4.419 4.660 0.000 0.000 0.299 111 W C -0.833 175.599 176.519 -0.146 0.000 1.141 111 W CA -0.594 56.585 57.345 -0.277 0.000 0.612 111 W CB -2.869 26.458 29.460 -0.221 0.000 2.186 111 W HN 0.077 nan 8.180 nan 0.000 1.364 115 K N 0.805 121.279 120.400 0.124 0.000 2.211 115 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 115 K C 1.583 178.244 176.600 0.101 0.000 1.050 115 K CA 1.426 57.781 56.287 0.113 0.000 0.945 115 K CB 0.210 32.693 32.500 -0.028 0.000 0.732 115 K HN 0.422 nan 8.250 nan 0.000 0.451 116 T N 0.999 115.575 114.554 0.037 0.000 2.674 116 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 116 T C 2.049 176.811 174.700 0.103 0.000 1.039 116 T CA 1.449 63.569 62.100 0.033 0.000 1.150 116 T CB -0.282 68.594 68.868 0.013 0.000 0.864 116 T HN -0.049 nan 8.240 nan 0.000 0.427 117 V N 1.695 121.670 119.914 0.101 0.000 2.343 117 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 117 V C 2.423 178.586 176.094 0.114 0.000 1.051 117 V CA 1.302 63.660 62.300 0.097 0.000 1.036 117 V CB -0.854 31.024 31.823 0.092 0.000 0.654 117 V HN 0.302 nan 8.190 nan 0.000 0.451 118 L N -0.507 120.810 121.223 0.157 0.000 2.012 118 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 118 L C 2.098 179.048 176.870 0.133 0.000 1.073 118 L CA 2.178 57.107 54.840 0.149 0.000 0.748 118 L CB -0.778 41.414 42.059 0.221 0.000 0.891 118 L HN 0.380 nan 8.230 nan 0.000 0.431 119 W N 0.369 121.649 121.300 -0.033 0.000 2.358 119 W HA -0.144 4.516 4.660 0.000 0.000 0.303 119 W C 2.473 178.968 176.519 -0.040 0.000 1.208 119 W CA 1.417 58.737 57.345 -0.042 0.000 1.274 119 W CB -0.744 28.688 29.460 -0.046 0.000 1.138 119 W HN 0.225 nan 8.180 nan 0.000 0.515 120 D N -0.048 120.455 120.400 0.172 0.000 2.104 120 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 120 D C 1.921 178.224 176.300 0.005 0.000 0.994 120 D CA 1.586 55.633 54.000 0.079 0.000 0.830 120 D CB -0.515 40.325 40.800 0.066 0.000 0.959 120 D HN -0.034 nan 8.370 nan 0.000 0.452 121 K N 0.784 121.166 120.400 -0.030 0.000 2.103 121 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 121 K C 2.070 178.566 176.600 -0.174 0.000 1.048 121 K CA 0.761 56.964 56.287 -0.140 0.000 0.930 121 K CB -0.565 31.804 32.500 -0.218 0.000 0.716 121 K HN 0.166 nan 8.250 nan 0.000 0.444 122 I N 0.388 120.868 120.570 -0.151 0.000 2.226 122 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 122 I C 2.413 178.452 176.117 -0.131 0.000 1.100 122 I CA 1.467 62.659 61.300 -0.180 0.000 1.374 122 I CB -0.247 37.587 38.000 -0.277 0.000 1.057 122 I HN 0.369 nan 8.210 nan 0.000 0.413 123 E N 0.825 120.974 120.200 -0.084 0.000 2.110 123 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 123 E C 2.110 178.686 176.600 -0.040 0.000 0.988 123 E CA 1.339 57.712 56.400 -0.045 0.000 0.804 123 E CB 0.047 29.750 29.700 0.005 0.000 0.745 123 E HN 0.494 nan 8.360 nan 0.000 0.458 124 E N 0.175 120.345 120.200 -0.050 0.000 2.051 124 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 124 E C 2.148 178.722 176.600 -0.044 0.000 0.979 124 E CA 0.660 57.036 56.400 -0.040 0.000 0.803 124 E CB 0.002 29.675 29.700 -0.045 0.000 0.761 124 E HN 0.315 nan 8.360 nan 0.000 0.451 125 L N 0.377 121.553 121.223 -0.079 0.000 2.240 125 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 125 L C 1.466 178.325 176.870 -0.018 0.000 1.106 125 L CA 0.529 55.343 54.840 -0.044 0.000 0.793 125 L CB -0.344 41.659 42.059 -0.093 0.000 0.927 125 L HN 0.122 nan 8.230 nan 0.000 0.446 126 K N -0.113 120.260 120.400 -0.046 0.000 1.673 126 K HA -0.326 3.994 4.320 -0.000 0.000 0.127 126 K C 1.481 178.060 176.600 -0.036 0.000 1.035 126 K CA 2.069 58.330 56.287 -0.043 0.000 0.314 126 K CB -1.125 31.358 32.500 -0.028 0.000 0.670 126 K HN 0.318 nan 8.250 nan 0.000 0.842 127 E N 2.103 122.288 120.200 -0.025 0.000 2.265 127 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 127 E C 1.327 177.914 176.600 -0.022 0.000 0.996 127 E CA 1.705 58.089 56.400 -0.028 0.000 0.832 127 E CB -0.255 29.429 29.700 -0.027 0.000 0.756 127 E HN 0.564 nan 8.360 nan 0.000 0.491 128 E N 0.806 121.010 120.200 0.007 0.000 2.338 128 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 128 E C 0.140 176.775 176.600 0.058 0.000 1.007 128 E CA 0.337 56.755 56.400 0.030 0.000 0.849 128 E CB 0.230 30.019 29.700 0.148 0.000 0.774 128 E HN 0.064 nan 8.360 nan 0.000 0.506 129 V N 1.449 121.380 119.914 0.028 0.000 2.439 129 V HA 0.027 4.147 4.120 -0.000 0.000 0.271 129 V C 0.971 177.052 176.094 -0.021 0.000 1.040 129 V CA 0.390 62.696 62.300 0.011 0.000 1.002 129 V CB 1.041 32.834 31.823 -0.050 0.000 1.000 129 V HN 0.162 nan 8.190 nan 0.000 0.477 130 A N 5.407 128.217 122.820 -0.017 0.000 1.956 130 A HA 0.490 4.810 4.320 -0.000 0.000 0.212 130 A C 0.621 178.184 177.584 -0.035 0.000 1.188 130 A CA 0.757 52.770 52.037 -0.040 0.000 0.675 130 A CB 0.215 19.183 19.000 -0.054 0.000 0.845 130 A HN 0.709 nan 8.150 nan 0.000 0.455 131 I N -1.929 118.627 120.570 -0.023 0.000 2.897 131 I HA 0.386 4.556 4.170 -0.000 0.000 0.299 131 I C -2.164 173.949 176.117 -0.007 0.000 1.527 131 I CA -0.736 60.552 61.300 -0.020 0.000 0.979 131 I CB 2.199 40.185 38.000 -0.022 0.000 1.360 131 I HN -0.141 nan 8.210 nan 0.000 0.495 132 V N 6.111 126.030 119.914 0.009 0.000 2.487 132 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 132 V C -0.705 175.399 176.094 0.018 0.000 1.028 132 V CA -0.556 61.766 62.300 0.036 0.000 0.860 132 V CB 1.649 33.528 31.823 0.093 0.000 0.991 132 V HN 0.411 nan 8.190 nan 0.000 0.427 133 V N 6.925 126.839 119.914 0.001 0.000 2.315 133 V HA 0.325 4.445 4.120 -0.000 0.000 0.265 133 V C -2.136 173.935 176.094 -0.039 0.000 1.019 133 V CA -1.301 60.977 62.300 -0.035 0.000 0.824 133 V CB 1.134 32.940 31.823 -0.028 0.000 1.072 133 V HN 0.723 nan 8.190 nan 0.000 0.448 134 P HA 0.232 nan 4.420 nan 0.000 0.276 134 P C -1.364 175.905 177.300 -0.051 0.000 1.244 134 P CA -0.293 62.726 63.100 -0.135 0.000 0.801 134 P CB 1.252 32.627 31.700 -0.541 0.000 1.006 135 Y N 1.124 121.366 120.300 -0.097 0.000 2.341 135 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 135 Y C -0.514 175.343 175.900 -0.072 0.000 0.965 135 Y CA -1.875 56.175 58.100 -0.084 0.000 1.108 135 Y CB 1.208 39.644 38.460 -0.040 0.000 1.180 135 Y HN 0.492 nan 8.280 nan 0.000 0.458 136 A N 5.403 128.022 122.820 -0.334 0.000 2.990 136 A HA 0.270 4.590 4.320 -0.000 0.000 0.282 136 A C 0.268 177.431 177.584 -0.701 0.000 1.688 136 A CA -0.232 51.486 52.037 -0.530 0.000 1.391 136 A CB -1.530 17.111 19.000 -0.599 0.000 1.112 136 A HN 0.798 nan 8.150 nan 0.000 0.588 137 T N 2.369 116.492 114.554 -0.718 0.000 2.849 137 T HA 0.102 4.452 4.350 -0.000 0.000 0.289 137 T C 0.225 174.738 174.700 -0.311 0.000 1.010 137 T CA 0.660 62.182 62.100 -0.965 0.000 1.161 137 T CB -0.661 68.026 68.868 -0.303 0.000 0.989 137 T HN 0.703 nan 8.240 nan 0.000 0.523 138 F N 0.592 120.553 119.950 0.018 0.000 3.067 138 F HA -0.183 4.344 4.527 -0.000 0.000 0.279 138 F C 1.422 177.203 175.800 -0.032 0.000 0.945 138 F CA 1.006 59.056 58.000 0.083 0.000 0.948 138 F CB -2.551 36.538 39.000 0.148 0.000 0.898 138 F HN 1.148 nan 8.300 nan 0.000 0.746 139 G N 0.255 109.101 108.800 0.076 0.000 2.295 139 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.287 139 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.287 139 G C 0.371 175.251 174.900 -0.033 0.000 1.055 139 G CA 0.655 45.758 45.100 0.005 0.000 0.922 139 G HN 1.512 nan 8.290 nan 0.000 0.503 140 S N -1.351 114.305 115.700 -0.073 0.000 2.759 140 S HA 0.818 5.288 4.470 -0.000 0.000 0.310 140 S C 0.234 174.797 174.600 -0.062 0.000 1.123 140 S CA -0.848 57.375 58.200 0.039 0.000 0.959 140 S CB 2.401 65.702 63.200 0.169 0.000 1.172 140 S HN 0.772 nan 8.310 nan 0.000 0.539 144 L N 2.105 123.260 121.223 -0.112 0.000 2.667 144 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 144 L C 2.352 179.315 176.870 0.155 0.000 1.138 144 L CA 0.556 55.388 54.840 -0.013 0.000 0.921 144 L CB -0.134 41.711 42.059 -0.357 0.000 1.180 144 L HN 0.773 nan 8.230 nan 0.000 0.487 145 E N 1.089 121.344 120.200 0.093 0.000 2.070 145 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 145 E C 1.812 178.471 176.600 0.097 0.000 1.004 145 E CA 1.799 58.257 56.400 0.096 0.000 0.805 145 E CB -0.364 29.369 29.700 0.055 0.000 0.744 145 E HN 0.532 nan 8.360 nan 0.000 0.451 146 E N -0.655 119.560 120.200 0.025 0.000 2.150 146 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 146 E C 1.980 178.619 176.600 0.065 0.000 0.985 146 E CA 1.153 57.550 56.400 -0.006 0.000 0.814 146 E CB -0.370 29.220 29.700 -0.183 0.000 0.752 146 E HN 0.749 nan 8.360 nan 0.000 0.466 147 Y N 1.356 121.802 120.300 0.243 0.000 2.263 147 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 147 Y C 2.555 178.650 175.900 0.324 0.000 1.130 147 Y CA 1.329 59.598 58.100 0.282 0.000 1.179 147 Y CB -0.333 38.269 38.460 0.236 0.000 0.998 147 Y HN 0.062 nan 8.280 nan 0.000 0.532 148 E N 0.748 121.244 120.200 0.493 0.000 2.110 148 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 148 E C 1.994 178.664 176.600 0.116 0.000 0.988 148 E CA 1.500 58.045 56.400 0.243 0.000 0.804 148 E CB -0.087 29.754 29.700 0.235 0.000 0.745 148 E HN 0.342 nan 8.360 nan 0.000 0.458 149 E N 0.030 120.326 120.200 0.160 0.000 2.110 149 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 149 E C 1.978 178.652 176.600 0.124 0.000 0.988 149 E CA 1.142 57.635 56.400 0.154 0.000 0.804 149 E CB -0.332 29.507 29.700 0.232 0.000 0.745 149 E HN 0.390 nan 8.360 nan 0.000 0.458 150 L N 0.533 121.829 121.223 0.121 0.000 1.989 150 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 150 L C 2.541 179.387 176.870 -0.040 0.000 1.071 150 L CA 1.513 56.333 54.840 -0.034 0.000 0.749 150 L CB -0.523 41.515 42.059 -0.034 0.000 0.890 150 L HN 0.205 nan 8.230 nan 0.000 0.431 151 E N 0.498 120.689 120.200 -0.015 0.000 2.070 151 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 151 E C 2.152 178.706 176.600 -0.077 0.000 1.004 151 E CA 1.537 57.888 56.400 -0.083 0.000 0.805 151 E CB -0.165 29.423 29.700 -0.186 0.000 0.744 151 E HN 0.478 nan 8.360 nan 0.000 0.451 152 K N 0.405 120.775 120.400 -0.051 0.000 2.209 152 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 152 K C 2.128 178.708 176.600 -0.034 0.000 1.048 152 K CA 0.849 57.112 56.287 -0.039 0.000 0.940 152 K CB 0.070 32.563 32.500 -0.013 0.000 0.729 152 K HN -0.146 nan 8.250 nan 0.000 0.451 153 K N -0.493 119.885 120.400 -0.038 0.000 2.459 153 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 153 K C 1.049 177.604 176.600 -0.074 0.000 1.030 153 K CA 0.632 56.887 56.287 -0.053 0.000 1.026 153 K CB 0.248 32.700 32.500 -0.080 0.000 0.809 153 K HN 0.611 nan 8.250 nan 0.000 0.504 154 G N -0.183 108.572 108.800 -0.076 0.000 2.134 154 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 154 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 154 G C -0.014 174.835 174.900 -0.086 0.000 0.993 154 G CA -0.052 45.002 45.100 -0.076 0.000 0.669 154 G HN 0.325 nan 8.290 nan 0.000 0.519 155 V N 2.996 122.850 119.914 -0.100 0.000 2.311 155 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 155 V C -1.450 174.607 176.094 -0.062 0.000 1.022 155 V CA -1.625 60.615 62.300 -0.099 0.000 0.830 155 V CB 1.536 33.266 31.823 -0.155 0.000 1.012 155 V HN 0.220 nan 8.190 nan 0.000 0.452 156 P HA 0.198 nan 4.420 nan 0.000 0.269 156 P C -0.826 176.477 177.300 0.006 0.000 1.209 156 P CA 0.069 63.146 63.100 -0.039 0.000 0.776 156 P CB 1.305 32.977 31.700 -0.046 0.000 0.876 157 V N 3.108 123.044 119.914 0.037 0.000 2.577 157 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 157 V C -0.038 176.132 176.094 0.126 0.000 1.042 157 V CA -0.699 61.672 62.300 0.118 0.000 0.872 157 V CB 2.382 34.383 31.823 0.297 0.000 0.998 157 V HN 0.230 nan 8.190 nan 0.000 0.423 158 V N 5.334 125.278 119.914 0.051 0.000 2.378 158 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 158 V C -0.162 175.900 176.094 -0.054 0.000 1.016 158 V CA -0.604 61.710 62.300 0.023 0.000 0.840 158 V CB 1.987 33.805 31.823 -0.008 0.000 0.994 158 V HN 0.643 nan 8.190 nan 0.000 0.431 159 V N 3.816 123.670 119.914 -0.100 0.000 2.432 159 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 159 V C 0.279 176.276 176.094 -0.162 0.000 1.046 159 V CA -0.424 61.747 62.300 -0.214 0.000 0.945 159 V CB 1.501 33.103 31.823 -0.368 0.000 0.992 159 V HN 0.854 nan 8.190 nan 0.000 0.471 160 D N 4.835 125.176 120.400 -0.098 0.000 2.374 160 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 160 D C 0.429 176.736 176.300 0.012 0.000 1.229 160 D CA -0.115 53.860 54.000 -0.041 0.000 0.895 160 D CB 1.357 42.156 40.800 -0.002 0.000 1.046 160 D HN 0.657 nan 8.370 nan 0.000 0.498 161 A N 3.528 126.274 122.820 -0.122 0.000 2.793 161 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 161 A C 1.674 179.262 177.584 0.007 0.000 1.172 161 A CA 0.282 52.248 52.037 -0.119 0.000 0.973 161 A CB 0.065 18.893 19.000 -0.288 0.000 1.164 161 A HN 0.550 nan 8.150 nan 0.000 0.542 162 A N 1.896 124.747 122.820 0.052 0.000 1.940 162 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 162 A C -0.245 177.429 177.584 0.151 0.000 1.190 162 A CA 2.377 54.456 52.037 0.069 0.000 0.647 162 A CB -1.056 17.959 19.000 0.025 0.000 0.821 162 A HN 0.472 nan 8.150 nan 0.000 0.457 163 P HA 0.201 nan 4.420 nan 0.000 0.266 163 P C 0.702 178.124 177.300 0.202 0.000 1.381 163 P CA 0.942 64.158 63.100 0.193 0.000 0.940 163 P CB 0.038 31.846 31.700 0.179 0.000 1.435 164 G N -0.779 108.149 108.800 0.213 0.000 3.393 164 G HA2 0.055 4.015 3.960 -0.000 0.000 0.255 164 G HA3 0.055 4.015 3.960 -0.000 0.000 0.255 164 G C -0.274 174.768 174.900 0.236 0.000 1.097 164 G CA -0.184 45.003 45.100 0.145 0.000 0.780 164 G HN 0.142 nan 8.290 nan 0.000 0.540 165 F N 1.704 121.755 119.950 0.169 0.000 2.578 165 F HA 0.415 4.942 4.527 0.000 0.000 0.376 165 F C 1.392 177.094 175.800 -0.163 0.000 1.085 165 F CA 1.383 59.310 58.000 -0.122 0.000 1.260 165 F CB 1.000 39.855 39.000 -0.240 0.000 1.095 165 F HN 0.206 nan 8.300 nan 0.000 0.573 166 G N 4.365 112.637 108.800 -0.879 0.000 2.175 166 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 166 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 166 G C -0.113 174.817 174.900 0.051 0.000 0.982 166 G CA 0.030 44.816 45.100 -0.522 0.000 0.641 166 G HN 0.819 nan 8.290 nan 0.000 0.527 170 G N 1.661 110.307 108.800 -0.257 0.000 2.258 170 G HA2 0.195 4.155 3.960 -0.000 0.000 0.274 170 G HA3 0.195 4.155 3.960 -0.000 0.000 0.274 170 G C 0.965 175.827 174.900 -0.063 0.000 1.021 170 G CA 1.328 46.345 45.100 -0.139 0.000 0.798 170 G HN 1.876 nan 8.290 nan 0.000 0.507 174 Y N 3.272 123.235 120.300 -0.561 0.000 2.810 174 Y HA 0.163 4.713 4.550 -0.000 0.000 0.332 174 Y C 1.419 177.127 175.900 -0.319 0.000 1.243 174 Y CA 2.830 60.536 58.100 -0.657 0.000 1.537 174 Y CB 0.060 38.138 38.460 -0.637 0.000 1.265 174 Y HN 0.944 nan 8.280 nan 0.000 0.572 175 G N 3.436 111.688 108.800 -0.914 0.000 2.194 175 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 175 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.236 175 G C 0.123 174.993 174.900 -0.049 0.000 0.987 175 G CA 0.077 44.908 45.100 -0.449 0.000 0.635 175 G HN 0.810 nan 8.290 nan 0.000 0.520 176 Q N 1.372 121.171 119.800 -0.001 0.000 2.310 176 Q HA 0.341 4.681 4.340 -0.000 0.000 0.315 176 Q C 1.065 177.204 176.000 0.232 0.000 1.081 176 Q CA 1.552 57.436 55.803 0.135 0.000 0.981 176 Q CB 0.006 28.844 28.738 0.168 0.000 1.184 176 Q HN 0.445 nan 8.270 nan 0.000 0.389 177 D N 1.742 122.361 120.400 0.366 0.000 3.018 177 D HA -0.286 4.354 4.640 -0.000 0.000 0.224 177 D C -0.631 175.834 176.300 0.276 0.000 1.185 177 D CA 0.841 55.019 54.000 0.296 0.000 0.858 177 D CB -1.815 39.093 40.800 0.181 0.000 1.112 177 D HN 0.476 nan 8.370 nan 0.000 0.415 178 F N 1.231 121.290 119.950 0.182 0.000 2.543 178 F HA 0.145 4.672 4.527 -0.000 0.000 0.375 178 F C 1.712 177.514 175.800 0.004 0.000 1.075 178 F CA 0.020 58.059 58.000 0.065 0.000 1.225 178 F CB 0.887 39.910 39.000 0.040 0.000 1.099 178 F HN -0.233 nan 8.300 nan 0.000 0.561 179 S N 3.528 118.866 115.700 -0.604 0.000 2.370 179 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 179 S C 1.231 175.448 174.600 -0.638 0.000 1.033 179 S CA 1.141 59.008 58.200 -0.555 0.000 1.011 179 S CB -0.676 62.238 63.200 -0.476 0.000 0.852 179 S HN 0.905 nan 8.310 nan 0.000 0.457 183 I N 5.600 125.950 120.570 -0.366 0.000 2.404 183 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 183 I C -0.569 175.286 176.117 -0.437 0.000 0.992 183 I CA -0.783 60.352 61.300 -0.275 0.000 1.149 183 I CB 1.041 38.961 38.000 -0.133 0.000 1.315 183 I HN 0.363 nan 8.210 nan 0.000 0.446 184 Y N 2.455 122.704 120.300 -0.084 0.000 2.524 184 Y HA 0.543 5.093 4.550 -0.000 0.000 0.344 184 Y C 0.561 176.264 175.900 -0.328 0.000 1.012 184 Y CA -0.865 57.154 58.100 -0.135 0.000 1.068 184 Y CB 1.959 40.358 38.460 -0.102 0.000 1.249 184 Y HN 0.513 nan 8.280 nan 0.000 0.468 185 S N 0.806 116.472 115.700 -0.058 0.000 2.549 185 S HA 0.541 5.011 4.470 -0.000 0.000 0.297 185 S C -0.751 173.831 174.600 -0.029 0.000 1.115 185 S CA -0.481 57.663 58.200 -0.092 0.000 1.059 185 S CB 0.301 63.535 63.200 0.057 0.000 1.046 185 S HN 0.498 nan 8.310 nan 0.000 0.506 186 F N 2.671 122.695 119.950 0.123 0.000 2.708 186 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 186 F C 1.069 176.961 175.800 0.154 0.000 1.118 186 F CA -0.795 57.299 58.000 0.157 0.000 1.307 186 F CB -0.706 38.383 39.000 0.149 0.000 0.986 186 F HN 0.654 nan 8.300 nan 0.000 0.522 187 H N 0.726 119.923 119.070 0.211 0.000 3.016 187 H HA 0.099 4.655 4.556 -0.000 0.000 0.345 187 H C 1.377 176.795 175.328 0.150 0.000 1.066 187 H CA 0.675 56.811 56.048 0.146 0.000 1.390 187 H CB 1.338 31.157 29.762 0.094 0.000 1.344 187 H HN 0.312 nan 8.280 nan 0.000 0.605 188 A N 4.112 126.719 122.820 -0.355 0.000 2.032 188 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 188 A C 1.463 179.089 177.584 0.070 0.000 1.165 188 A CA 1.615 53.574 52.037 -0.131 0.000 0.645 188 A CB -0.835 18.041 19.000 -0.207 0.000 0.807 188 A HN 0.848 nan 8.150 nan 0.000 0.453 192 F N 2.958 123.142 119.950 0.389 0.000 2.652 192 F HA 0.549 5.076 4.527 -0.000 0.000 0.352 192 F C 0.585 176.509 175.800 0.206 0.000 1.259 192 F CA -0.168 57.959 58.000 0.211 0.000 1.249 192 F CB -0.206 38.817 39.000 0.038 0.000 1.628 192 F HN 0.010 nan 8.300 nan 0.000 0.654 193 G N 5.237 114.127 108.800 0.150 0.000 2.335 193 G HA2 0.425 4.386 3.960 -0.000 0.000 0.314 193 G HA3 0.425 4.386 3.960 -0.000 0.000 0.314 193 G C 0.545 175.430 174.900 -0.024 0.000 1.129 193 G CA -0.540 44.635 45.100 0.124 0.000 0.912 193 G HN 0.749 nan 8.290 nan 0.000 0.443 194 I N 0.542 121.107 120.570 -0.009 0.000 4.227 194 I HA 0.515 4.685 4.170 -0.000 0.000 0.334 194 I C 0.921 176.979 176.117 -0.099 0.000 1.341 194 I CA 0.371 61.606 61.300 -0.108 0.000 1.123 194 I CB 0.534 38.445 38.000 -0.149 0.000 1.097 194 I HN 0.719 nan 8.210 nan 0.000 0.399 195 G N 1.837 110.583 108.800 -0.090 0.000 1.829 195 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 195 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 195 G C -0.788 174.023 174.900 -0.149 0.000 1.627 195 G CA -0.344 44.677 45.100 -0.133 0.000 1.390 195 G HN 0.304 nan 8.290 nan 0.000 0.458 196 E N 1.249 121.430 120.200 -0.032 0.000 2.222 196 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 196 E C -0.003 176.668 176.600 0.118 0.000 0.884 196 E CA 0.172 56.606 56.400 0.056 0.000 0.764 196 E CB 1.729 31.466 29.700 0.061 0.000 1.169 196 E HN 1.598 nan 8.360 nan 0.000 0.413 197 G N 0.271 109.178 108.800 0.177 0.000 2.325 197 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 197 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 197 G C -0.984 173.985 174.900 0.116 0.000 1.448 197 G CA -0.087 45.159 45.100 0.243 0.000 0.838 197 G HN 0.660 nan 8.290 nan 0.000 0.579 198 G N -1.573 107.200 108.800 -0.044 0.000 2.600 198 G HA2 0.793 4.753 3.960 -0.000 0.000 0.293 198 G HA3 0.793 4.753 3.960 -0.000 0.000 0.293 198 G C -2.201 172.406 174.900 -0.489 0.000 1.408 198 G CA -0.352 44.481 45.100 -0.444 0.000 0.782 198 G HN 1.583 nan 8.290 nan 0.000 0.482 199 L N -0.691 120.253 121.223 -0.465 0.000 2.506 199 L HA 0.784 5.124 4.340 -0.000 0.000 0.257 199 L C -1.360 175.520 176.870 0.017 0.000 0.964 199 L CA -0.640 54.085 54.840 -0.191 0.000 0.836 199 L CB 2.194 44.089 42.059 -0.273 0.000 1.384 199 L HN 0.542 nan 8.230 nan 0.000 0.410 200 I N 3.190 123.798 120.570 0.064 0.000 2.433 200 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 200 I C -1.513 174.680 176.117 0.127 0.000 1.001 200 I CA -0.756 60.594 61.300 0.083 0.000 1.119 200 I CB 1.833 39.841 38.000 0.013 0.000 1.289 200 I HN 0.548 nan 8.210 nan 0.000 0.438 201 Y N 5.434 125.765 120.300 0.052 0.000 2.468 201 Y HA 0.707 5.257 4.550 0.000 0.000 0.342 201 Y C -0.449 175.409 175.900 -0.070 0.000 1.021 201 Y CA -0.441 57.607 58.100 -0.086 0.000 1.079 201 Y CB 1.913 40.258 38.460 -0.191 0.000 1.226 201 Y HN 0.561 nan 8.280 nan 0.000 0.460 202 S N 4.000 119.010 115.700 -1.150 0.000 2.537 202 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 202 S C -0.014 173.945 174.600 -1.069 0.000 1.142 202 S CA -0.831 56.845 58.200 -0.874 0.000 0.870 202 S CB 1.612 64.577 63.200 -0.392 0.000 1.112 202 S HN 0.759 nan 8.310 nan 0.000 0.466 203 K N 2.532 122.577 120.400 -0.592 0.000 2.209 203 K HA 0.083 4.402 4.320 -0.000 0.000 0.204 203 K C 0.573 177.032 176.600 -0.235 0.000 1.048 203 K CA 1.107 57.223 56.287 -0.285 0.000 0.940 203 K CB -0.255 32.194 32.500 -0.085 0.000 0.729 203 K HN 0.527 nan 8.250 nan 0.000 0.451 204 N N 1.752 120.300 118.700 -0.253 0.000 2.448 204 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 204 N C -0.194 175.206 175.510 -0.184 0.000 1.136 204 N CA 0.257 53.194 53.050 -0.188 0.000 0.953 204 N CB 0.555 38.937 38.487 -0.176 0.000 1.251 204 N HN 0.240 nan 8.380 nan 0.000 0.502 205 E N 2.407 122.519 120.200 -0.146 0.000 2.106 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 205 E C 1.748 178.284 176.600 -0.107 0.000 0.984 205 E CA 1.516 57.840 56.400 -0.126 0.000 0.806 205 E CB 0.137 29.783 29.700 -0.091 0.000 0.750 205 E HN 0.792 nan 8.360 nan 0.000 0.458 206 E N 1.717 121.861 120.200 -0.093 0.000 2.110 206 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 206 E C 1.576 178.124 176.600 -0.086 0.000 0.988 206 E CA 1.748 58.101 56.400 -0.080 0.000 0.804 206 E CB -0.718 28.941 29.700 -0.068 0.000 0.745 206 E HN 0.156 nan 8.360 nan 0.000 0.458 207 D N -0.039 120.301 120.400 -0.101 0.000 2.144 207 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 207 D C 1.855 178.095 176.300 -0.100 0.000 0.978 207 D CA 0.667 54.607 54.000 -0.099 0.000 0.833 207 D CB -0.043 40.688 40.800 -0.115 0.000 0.961 207 D HN 0.397 nan 8.370 nan 0.000 0.470 208 I N 0.679 121.177 120.570 -0.119 0.000 2.315 208 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 208 I C 2.138 178.192 176.117 -0.104 0.000 1.117 208 I CA 1.010 62.242 61.300 -0.114 0.000 1.404 208 I CB -0.709 37.206 38.000 -0.140 0.000 1.071 208 I HN 0.099 nan 8.210 nan 0.000 0.419 209 Q N 0.264 120.002 119.800 -0.102 0.000 2.084 209 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 209 Q C 2.405 178.352 176.000 -0.087 0.000 0.978 209 Q CA 1.445 57.186 55.803 -0.104 0.000 0.844 209 Q CB -0.093 28.594 28.738 -0.086 0.000 0.898 209 Q HN 0.385 nan 8.270 nan 0.000 0.426 210 R N 0.111 120.570 120.500 -0.069 0.000 2.083 210 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 210 R C 2.229 178.502 176.300 -0.044 0.000 1.137 210 R CA 1.214 57.283 56.100 -0.052 0.000 0.951 210 R CB -0.241 30.029 30.300 -0.051 0.000 0.851 210 R HN 0.266 nan 8.270 nan 0.000 0.434 211 I N 1.266 121.808 120.570 -0.047 0.000 2.226 211 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 211 I C 1.985 178.105 176.117 0.006 0.000 1.100 211 I CA 1.562 62.852 61.300 -0.018 0.000 1.374 211 I CB -0.719 37.272 38.000 -0.015 0.000 1.057 211 I HN 0.209 nan 8.210 nan 0.000 0.413 212 K N 0.154 120.524 120.400 -0.051 0.000 2.063 212 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 212 K C 1.308 177.898 176.600 -0.017 0.000 1.048 212 K CA 0.798 57.020 56.287 -0.108 0.000 0.928 212 K CB -0.068 32.187 32.500 -0.409 0.000 0.713 212 K HN 0.298 nan 8.250 nan 0.000 0.442 216 N N 0.330 118.942 118.700 -0.146 0.000 2.735 216 N HA 0.401 5.141 4.740 -0.000 0.000 0.312 216 N C 0.304 175.531 175.510 -0.471 0.000 1.843 216 N CA -1.065 51.798 53.050 -0.312 0.000 0.945 216 N CB -0.630 37.937 38.487 0.132 0.000 1.299 216 N HN 0.129 nan 8.380 nan 0.000 0.489 217 F N -0.531 119.251 119.950 -0.279 0.000 3.034 217 F HA -0.230 4.297 4.527 0.000 0.000 0.286 217 F C 1.506 177.107 175.800 -0.332 0.000 0.804 217 F CA 0.723 58.440 58.000 -0.472 0.000 1.161 217 F CB -1.905 36.438 39.000 -1.097 0.000 1.317 217 F HN 0.342 nan 8.300 nan 0.000 0.453 218 G N -1.415 107.353 108.800 -0.053 0.000 2.203 218 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 218 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 218 G C 0.152 175.183 174.900 0.219 0.000 1.012 218 G CA -0.035 45.103 45.100 0.063 0.000 0.749 218 G HN 0.365 nan 8.290 nan 0.000 0.512 219 F N 2.011 122.046 119.950 0.141 0.000 2.529 219 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 219 F C 1.245 177.091 175.800 0.077 0.000 1.102 219 F CA -1.155 56.919 58.000 0.124 0.000 1.271 219 F CB 0.634 39.734 39.000 0.167 0.000 1.120 219 F HN 0.387 nan 8.300 nan 0.000 0.579 220 D N -0.419 120.116 120.400 0.225 0.000 2.469 220 D HA 0.104 4.744 4.640 -0.000 0.000 0.278 220 D C 1.129 177.472 176.300 0.073 0.000 1.231 220 D CA -0.061 54.004 54.000 0.110 0.000 1.075 220 D CB -0.560 40.278 40.800 0.063 0.000 1.121 220 D HN 0.444 nan 8.370 nan 0.000 0.571 221 T N -3.387 111.188 114.554 0.035 0.000 3.072 221 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 221 T C 0.791 175.482 174.700 -0.014 0.000 1.127 221 T CA 0.286 62.398 62.100 0.020 0.000 1.107 221 T CB -0.439 68.437 68.868 0.013 0.000 0.910 221 T HN 0.261 nan 8.240 nan 0.000 0.513 222 N N 1.499 120.177 118.700 -0.038 0.000 2.322 222 N HA 0.156 4.896 4.740 -0.000 0.000 0.194 222 N C 0.114 175.515 175.510 -0.182 0.000 1.126 222 N CA -0.046 52.955 53.050 -0.081 0.000 0.845 222 N CB -0.136 38.313 38.487 -0.063 0.000 0.976 222 N HN 0.475 nan 8.380 nan 0.000 0.475 223 R N 0.683 121.029 120.500 -0.256 0.000 3.525 223 R HA -0.193 4.147 4.340 -0.000 0.000 0.276 223 R C -0.325 175.423 176.300 -0.920 0.000 1.116 223 R CA 0.590 56.253 56.100 -0.730 0.000 0.745 223 R CB -1.833 28.107 30.300 -0.600 0.000 1.185 223 R HN 0.446 nan 8.270 nan 0.000 0.454 224 E N 0.321 120.296 120.200 -0.375 0.000 2.183 224 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 224 E C -0.571 176.145 176.600 0.193 0.000 0.919 224 E CA -0.834 55.495 56.400 -0.118 0.000 0.781 224 E CB 1.476 31.149 29.700 -0.045 0.000 1.140 224 E HN 0.306 nan 8.360 nan 0.000 0.402 225 C N 5.443 124.944 119.300 0.336 0.000 2.520 225 C HA 0.430 4.890 4.460 -0.000 0.000 0.369 225 C C 0.474 175.574 174.990 0.182 0.000 1.244 225 C CA 0.152 59.392 59.018 0.370 0.000 1.677 225 C CB -1.758 26.179 27.740 0.328 0.000 2.324 225 C HN 0.713 nan 8.230 nan 0.000 0.557 230 F N -1.871 117.956 119.950 -0.205 0.000 3.630 230 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 230 F C -1.694 173.759 175.800 -0.578 0.000 1.149 230 F CA -2.158 55.705 58.000 -0.229 0.000 0.876 230 F CB 0.790 39.706 39.000 -0.140 0.000 1.619 230 F HN 0.573 nan 8.300 nan 0.000 0.515 231 N N 0.383 118.817 118.700 -0.444 0.000 2.443 231 N HA 0.469 5.209 4.740 -0.000 0.000 0.269 231 N C -0.654 174.441 175.510 -0.693 0.000 0.985 231 N CA -0.270 52.398 53.050 -0.638 0.000 0.921 231 N CB 1.221 39.480 38.487 -0.379 0.000 1.195 231 N HN 0.973 nan 8.380 nan 0.000 0.492 232 C N 2.248 121.212 119.300 -0.560 0.000 2.913 232 C HA 0.509 4.969 4.460 -0.000 0.000 0.246 232 C C 0.553 175.388 174.990 -0.259 0.000 1.857 232 C CA -1.059 57.682 59.018 -0.461 0.000 1.690 232 C CB -1.325 26.121 27.740 -0.490 0.000 3.235 232 C HN 0.502 nan 8.230 nan 0.000 0.475 236 E N 0.379 120.521 120.200 -0.097 0.000 2.153 236 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 236 E C 1.215 177.715 176.600 -0.166 0.000 0.988 236 E CA 1.599 57.892 56.400 -0.178 0.000 0.811 236 E CB -0.417 29.092 29.700 -0.318 0.000 0.746 236 E HN 0.734 nan 8.360 nan 0.000 0.466 237 Y N 0.682 120.977 120.300 -0.009 0.000 2.242 237 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 237 Y C 2.442 178.258 175.900 -0.139 0.000 1.137 237 Y CA 0.936 59.010 58.100 -0.044 0.000 1.181 237 Y CB -0.700 37.757 38.460 -0.004 0.000 0.989 237 Y HN 0.023 nan 8.280 nan 0.000 0.527 238 A N -0.007 122.835 122.820 0.037 0.000 1.930 238 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 238 A C 2.440 179.915 177.584 -0.181 0.000 1.175 238 A CA 1.523 53.520 52.037 -0.066 0.000 0.627 238 A CB -1.141 17.867 19.000 0.013 0.000 0.815 238 A HN 0.370 nan 8.150 nan 0.000 0.443 239 A N -0.017 122.724 122.820 -0.132 0.000 1.933 239 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 239 A C 2.470 179.802 177.584 -0.420 0.000 1.175 239 A CA 1.980 53.869 52.037 -0.247 0.000 0.628 239 A CB -0.931 18.073 19.000 0.007 0.000 0.814 239 A HN 0.997 nan 8.150 nan 0.000 0.444 240 A N 0.174 122.844 122.820 -0.249 0.000 1.877 240 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 240 A C 2.104 179.488 177.584 -0.334 0.000 1.186 240 A CA 1.587 53.505 52.037 -0.200 0.000 0.620 240 A CB -0.604 18.365 19.000 -0.051 0.000 0.822 240 A HN 0.505 nan 8.150 nan 0.000 0.443 241 I N -0.378 119.878 120.570 -0.524 0.000 2.315 241 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 241 I C 2.690 178.496 176.117 -0.518 0.000 1.117 241 I CA 0.943 61.854 61.300 -0.649 0.000 1.404 241 I CB -0.853 36.718 38.000 -0.715 0.000 1.071 241 I HN 0.411 nan 8.210 nan 0.000 0.419 242 G N 1.733 110.110 108.800 -0.704 0.000 2.491 242 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 242 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 242 G C 1.697 176.124 174.900 -0.789 0.000 1.180 242 G CA 0.801 45.243 45.100 -1.097 0.000 0.774 242 G HN 0.308 nan 8.290 nan 0.000 0.562 243 I N 1.328 121.496 120.570 -0.669 0.000 2.179 243 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 243 I C 3.278 179.365 176.117 -0.049 0.000 1.088 243 I CA 1.002 62.197 61.300 -0.175 0.000 1.357 243 I CB -0.194 37.756 38.000 -0.083 0.000 1.051 243 I HN 0.253 nan 8.210 nan 0.000 0.409 244 A N -0.066 122.704 122.820 -0.083 0.000 1.972 244 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 244 A C 1.603 179.176 177.584 -0.020 0.000 1.169 244 A CA 1.326 53.363 52.037 0.001 0.000 0.635 244 A CB -0.875 18.181 19.000 0.093 0.000 0.810 244 A HN 0.370 nan 8.150 nan 0.000 0.446 248 K N 0.860 121.339 120.400 0.130 0.000 2.372 248 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 248 K C 0.886 177.581 176.600 0.157 0.000 1.022 248 K CA -0.163 56.185 56.287 0.101 0.000 1.125 248 K CB 0.036 32.571 32.500 0.059 0.000 0.855 248 K HN 0.346 nan 8.250 nan 0.000 0.524 249 W N 2.578 123.906 121.300 0.047 0.000 2.363 249 W HA -0.204 4.456 4.660 0.000 0.000 0.296 249 W C 0.368 176.947 176.519 0.101 0.000 1.212 249 W CA 1.156 58.569 57.345 0.113 0.000 1.260 249 W CB 0.315 29.955 29.460 0.299 0.000 1.131 249 W HN 0.074 nan 8.180 nan 0.000 0.530 250 D N 0.870 121.244 120.400 -0.043 0.000 2.104 250 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 250 D C 1.574 177.733 176.300 -0.236 0.000 0.994 250 D CA 1.926 55.822 54.000 -0.172 0.000 0.830 250 D CB -0.768 40.007 40.800 -0.043 0.000 0.959 250 D HN 0.142 nan 8.370 nan 0.000 0.452 251 D N 0.732 121.048 120.400 -0.141 0.000 2.092 251 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 251 D C 2.012 178.197 176.300 -0.192 0.000 0.994 251 D CA 0.980 54.904 54.000 -0.126 0.000 0.828 251 D CB -0.173 40.593 40.800 -0.058 0.000 0.963 251 D HN 0.264 nan 8.370 nan 0.000 0.450 252 K N -0.036 120.223 120.400 -0.235 0.000 2.057 252 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 252 K C 2.046 178.374 176.600 -0.453 0.000 1.049 252 K CA 0.370 56.496 56.287 -0.267 0.000 0.931 252 K CB -0.223 32.172 32.500 -0.174 0.000 0.714 252 K HN 0.023 nan 8.250 nan 0.000 0.440 253 L N 2.163 122.896 121.223 -0.816 0.000 2.046 253 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 253 L C 1.744 178.395 176.870 -0.364 0.000 1.077 253 L CA 1.823 56.239 54.840 -0.707 0.000 0.747 253 L CB -0.371 41.162 42.059 -0.876 0.000 0.896 253 L HN 0.028 nan 8.230 nan 0.000 0.432 254 K N -0.726 119.488 120.400 -0.310 0.000 2.057 254 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 254 K C 1.984 178.450 176.600 -0.224 0.000 1.049 254 K CA 1.440 57.593 56.287 -0.223 0.000 0.931 254 K CB -0.091 32.304 32.500 -0.176 0.000 0.714 254 K HN 0.293 nan 8.250 nan 0.000 0.440 255 E N 1.371 121.448 120.200 -0.204 0.000 2.023 255 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 255 E C 1.898 178.370 176.600 -0.212 0.000 1.003 255 E CA 1.580 57.871 56.400 -0.183 0.000 0.809 255 E CB 0.027 29.662 29.700 -0.109 0.000 0.755 255 E HN 0.111 nan 8.360 nan 0.000 0.449 256 R N -0.687 119.709 120.500 -0.174 0.000 2.105 256 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 256 R C 2.403 178.599 176.300 -0.173 0.000 1.135 256 R CA 1.865 57.882 56.100 -0.139 0.000 0.967 256 R CB -0.416 29.830 30.300 -0.089 0.000 0.861 256 R HN 0.265 nan 8.270 nan 0.000 0.442 257 T N -0.007 114.426 114.554 -0.201 0.000 2.777 257 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 257 T C 1.738 176.258 174.700 -0.301 0.000 1.040 257 T CA 0.955 62.935 62.100 -0.201 0.000 1.141 257 T CB -0.120 68.639 68.868 -0.181 0.000 0.868 257 T HN 0.249 nan 8.240 nan 0.000 0.444 258 R N 0.315 120.560 120.500 -0.426 0.000 2.083 258 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 258 R C 2.411 178.069 176.300 -1.070 0.000 1.137 258 R CA 1.430 57.062 56.100 -0.779 0.000 0.951 258 R CB -0.469 29.296 30.300 -0.890 0.000 0.851 258 R HN 0.398 nan 8.270 nan 0.000 0.434 259 I N -0.035 120.109 120.570 -0.709 0.000 2.315 259 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 259 I C 2.245 178.309 176.117 -0.088 0.000 1.117 259 I CA 1.007 62.091 61.300 -0.361 0.000 1.404 259 I CB -0.178 37.747 38.000 -0.125 0.000 1.071 259 I HN 0.089 nan 8.210 nan 0.000 0.419 260 S N 0.455 116.095 115.700 -0.099 0.000 2.359 260 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 260 S C 1.914 176.528 174.600 0.023 0.000 1.035 260 S CA 1.529 59.737 58.200 0.013 0.000 1.018 260 S CB -0.294 62.876 63.200 -0.049 0.000 0.876 260 S HN 0.486 nan 8.310 nan 0.000 0.448 261 E N -0.109 120.024 120.200 -0.112 0.000 2.106 261 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 261 E C 1.797 178.439 176.600 0.070 0.000 0.984 261 E CA 0.935 57.297 56.400 -0.064 0.000 0.806 261 E CB -0.094 29.516 29.700 -0.150 0.000 0.750 261 E HN 0.566 nan 8.360 nan 0.000 0.458 262 W N -0.074 121.213 121.300 -0.021 0.000 2.363 262 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 262 W C 1.883 178.367 176.519 -0.058 0.000 1.212 262 W CA 0.603 57.906 57.345 -0.070 0.000 1.260 262 W CB -1.138 28.237 29.460 -0.141 0.000 1.131 262 W HN 0.185 nan 8.180 nan 0.000 0.530 263 Y N 0.818 121.205 120.300 0.145 0.000 2.133 263 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 263 Y C 2.501 178.420 175.900 0.031 0.000 1.134 263 Y CA 1.986 60.118 58.100 0.055 0.000 1.133 263 Y CB -0.760 37.710 38.460 0.016 0.000 0.987 263 Y HN -0.133 nan 8.280 nan 0.000 0.502 264 K N -0.258 120.266 120.400 0.206 0.000 2.032 264 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 264 K C 2.111 178.766 176.600 0.091 0.000 1.048 264 K CA 1.969 58.325 56.287 0.114 0.000 0.927 264 K CB -0.219 32.323 32.500 0.070 0.000 0.712 264 K HN 0.425 nan 8.250 nan 0.000 0.441 265 Q N 0.420 120.279 119.800 0.100 0.000 2.020 265 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 265 Q C 2.214 178.243 176.000 0.047 0.000 0.982 265 Q CA 1.371 57.219 55.803 0.074 0.000 0.838 265 Q CB -0.113 28.684 28.738 0.099 0.000 0.899 265 Q HN 0.252 nan 8.270 nan 0.000 0.423 266 L N 0.279 121.528 121.223 0.044 0.000 2.093 266 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 266 L C 2.306 179.171 176.870 -0.009 0.000 1.085 266 L CA 0.752 55.587 54.840 -0.009 0.000 0.755 266 L CB -0.346 41.677 42.059 -0.059 0.000 0.904 266 L HN 0.241 nan 8.230 nan 0.000 0.435 267 L N -0.387 120.851 121.223 0.025 0.000 1.989 267 L HA -0.312 4.028 4.340 -0.000 0.000 0.211 267 L C 3.309 180.178 176.870 -0.002 0.000 1.071 267 L CA 2.076 56.913 54.840 -0.005 0.000 0.749 267 L CB -1.030 41.047 42.059 0.030 0.000 0.890 267 L HN 0.393 nan 8.230 nan 0.000 0.431 268 Q N -0.051 119.764 119.800 0.025 0.000 2.050 268 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 268 Q C 2.356 178.365 176.000 0.015 0.000 0.980 268 Q CA 2.300 58.119 55.803 0.027 0.000 0.840 268 Q CB -1.365 27.393 28.738 0.034 0.000 0.898 268 Q HN 0.728 nan 8.270 nan 0.000 0.424 269 S N 0.590 116.294 115.700 0.007 0.000 2.399 269 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 269 S C 1.496 176.090 174.600 -0.010 0.000 1.022 269 S CA 1.203 59.401 58.200 -0.002 0.000 0.983 269 S CB -0.292 62.903 63.200 -0.009 0.000 0.803 269 S HN 0.727 nan 8.310 nan 0.000 0.480 270 N N 1.410 120.098 118.700 -0.021 0.000 2.383 270 N HA 0.139 4.879 4.740 -0.000 0.000 0.192 270 N C 1.115 176.617 175.510 -0.014 0.000 1.141 270 N CA 0.676 53.708 53.050 -0.029 0.000 0.851 270 N CB 0.216 38.670 38.487 -0.055 0.000 0.976 270 N HN 0.703 nan 8.380 nan 0.000 0.465 271 G N 1.167 109.969 108.800 0.003 0.000 2.160 271 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 271 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 271 G C 0.210 175.142 174.900 0.054 0.000 1.008 271 G CA 0.067 45.185 45.100 0.030 0.000 0.724 271 G HN 0.159 nan 8.290 nan 0.000 0.514 275 K N 0.250 120.753 120.400 0.172 0.000 2.487 275 K HA 0.260 4.580 4.320 -0.000 0.000 0.192 275 K C 1.003 177.694 176.600 0.152 0.000 1.027 275 K CA 0.643 57.041 56.287 0.186 0.000 1.054 275 K CB 0.719 33.389 32.500 0.283 0.000 0.824 275 K HN 0.869 nan 8.250 nan 0.000 0.510 276 G N 0.983 109.878 108.800 0.159 0.000 2.148 276 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.203 276 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.203 276 G C -0.603 174.315 174.900 0.030 0.000 0.993 276 G CA -0.667 44.471 45.100 0.062 0.000 0.661 276 G HN 0.161 nan 8.290 nan 0.000 0.518 277 W N 1.882 123.214 121.300 0.053 0.000 2.218 277 W HA 0.610 5.270 4.660 -0.000 0.000 0.326 277 W C 0.862 177.429 176.519 0.080 0.000 1.276 277 W CA 0.125 57.510 57.345 0.066 0.000 1.210 277 W CB 0.649 30.147 29.460 0.064 0.000 1.143 277 W HN 0.430 nan 8.180 nan 0.000 0.563 278 Q N 2.423 122.415 119.800 0.319 0.000 2.379 278 Q HA 0.669 5.009 4.340 -0.000 0.000 0.278 278 Q C -1.217 174.966 176.000 0.305 0.000 1.068 278 Q CA -1.059 54.899 55.803 0.258 0.000 0.816 278 Q CB 1.813 30.668 28.738 0.194 0.000 1.387 278 Q HN 0.457 nan 8.270 nan 0.000 0.413 279 L N 0.758 122.104 121.223 0.205 0.000 2.431 279 L HA 0.375 4.715 4.340 -0.000 0.000 0.260 279 L C 0.473 177.334 176.870 -0.016 0.000 1.098 279 L CA -0.932 54.005 54.840 0.162 0.000 0.800 279 L CB 1.014 43.117 42.059 0.074 0.000 1.210 279 L HN 0.698 nan 8.230 nan 0.000 0.465 280 Q N 0.872 120.530 119.800 -0.236 0.000 2.364 280 Q HA -0.008 4.332 4.340 -0.000 0.000 0.267 280 Q C -0.514 175.195 176.000 -0.484 0.000 0.999 280 Q CA -0.016 55.265 55.803 -0.871 0.000 0.886 280 Q CB 0.991 29.314 28.738 -0.691 0.000 1.243 280 Q HN 0.295 nan 8.270 nan 0.000 0.415 281 K N 2.738 122.808 120.400 -0.551 0.000 2.273 281 K HA 0.300 4.620 4.320 -0.000 0.000 0.287 281 K C -1.043 175.409 176.600 -0.248 0.000 1.089 281 K CA 0.225 56.332 56.287 -0.300 0.000 0.909 281 K CB 0.658 33.010 32.500 -0.246 0.000 1.123 281 K HN 0.758 nan 8.250 nan 0.000 0.473 282 T N 2.208 116.692 114.554 -0.117 0.000 2.886 282 T HA 0.275 4.625 4.350 -0.000 0.000 0.330 282 T C 0.475 175.195 174.700 0.035 0.000 1.488 282 T CA -0.504 61.602 62.100 0.009 0.000 1.054 282 T CB 1.594 70.494 68.868 0.054 0.000 1.348 282 T HN 0.698 nan 8.240 nan 0.000 0.489 283 E N 0.865 121.118 120.200 0.088 0.000 2.107 283 E HA 0.277 4.627 4.350 -0.000 0.000 0.191 283 E C 0.589 177.160 176.600 -0.049 0.000 0.982 283 E CA 0.703 57.099 56.400 -0.007 0.000 0.809 283 E CB 0.213 29.870 29.700 -0.072 0.000 0.756 283 E HN 0.657 nan 8.360 nan 0.000 0.459 284 A N 0.382 123.221 122.820 0.031 0.000 2.574 284 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 284 A C -1.430 176.226 177.584 0.120 0.000 1.062 284 A CA -0.557 51.489 52.037 0.014 0.000 0.686 284 A CB 2.255 21.177 19.000 -0.129 0.000 1.285 284 A HN 0.001 nan 8.150 nan 0.000 0.403 285 V N 2.520 122.475 119.914 0.069 0.000 3.120 285 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 285 V C -1.685 174.440 176.094 0.052 0.000 1.238 285 V CA -0.570 61.773 62.300 0.072 0.000 1.008 285 V CB 2.044 33.899 31.823 0.054 0.000 1.064 285 V HN 1.101 nan 8.190 nan 0.000 0.434 286 I N 4.148 124.755 120.570 0.062 0.000 2.389 286 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 286 I C -0.508 175.628 176.117 0.033 0.000 0.999 286 I CA -0.368 60.976 61.300 0.072 0.000 1.129 286 I CB 1.586 39.682 38.000 0.161 0.000 1.288 286 I HN 0.720 nan 8.210 nan 0.000 0.444 287 Q N 6.623 126.417 119.800 -0.010 0.000 2.314 287 Q HA 0.190 4.530 4.340 -0.000 0.000 0.259 287 Q C 0.152 176.095 176.000 -0.095 0.000 0.951 287 Q CA -0.308 55.437 55.803 -0.096 0.000 0.909 287 Q CB 2.375 31.048 28.738 -0.108 0.000 1.236 287 Q HN 0.686 nan 8.270 nan 0.000 0.444 288 Q N 2.879 122.549 119.800 -0.217 0.000 2.137 288 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 288 Q C -0.351 175.597 176.000 -0.086 0.000 0.960 288 Q CA 1.194 56.918 55.803 -0.133 0.000 0.847 288 Q CB 0.389 29.014 28.738 -0.188 0.000 0.915 288 Q HN 0.559 nan 8.270 nan 0.000 0.448 292 I N 0.935 121.635 120.570 0.218 0.000 2.787 292 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 292 I C -1.519 174.764 176.117 0.277 0.000 1.365 292 I CA -0.923 60.568 61.300 0.318 0.000 1.029 292 I CB 1.691 39.881 38.000 0.317 0.000 1.313 292 I HN 0.291 nan 8.210 nan 0.000 0.431 293 L N 6.607 127.996 121.223 0.277 0.000 2.305 293 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 293 L C 0.290 177.137 176.870 -0.037 0.000 1.085 293 L CA -0.701 54.191 54.840 0.086 0.000 0.813 293 L CB 0.828 42.946 42.059 0.098 0.000 1.157 293 L HN 0.695 nan 8.230 nan 0.000 0.436 294 C N 2.267 121.369 119.300 -0.330 0.000 2.563 294 C HA 0.534 4.994 4.460 -0.000 0.000 0.358 294 C C -2.102 172.423 174.990 -0.775 0.000 1.336 294 C CA -1.841 56.523 59.018 -1.090 0.000 2.454 294 C CB 0.184 27.377 27.740 -0.912 0.000 2.448 294 C HN 0.503 nan 8.230 nan 0.000 0.670 295 P HA 0.128 nan 4.420 nan 0.000 0.267 295 P C 0.616 177.751 177.300 -0.274 0.000 1.200 295 P CA 0.512 63.337 63.100 -0.458 0.000 0.772 295 P CB 0.380 31.855 31.700 -0.375 0.000 0.855 296 E N 2.929 123.030 120.200 -0.165 0.000 2.136 296 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 296 E C 1.811 178.352 176.600 -0.098 0.000 1.019 296 E CA 2.504 58.840 56.400 -0.106 0.000 0.819 296 E CB -0.563 29.098 29.700 -0.065 0.000 0.739 296 E HN 0.571 nan 8.360 nan 0.000 0.458 297 E N -0.383 119.759 120.200 -0.098 0.000 2.489 297 E HA 0.236 4.586 4.350 -0.000 0.000 0.193 297 E C 0.189 176.741 176.600 -0.080 0.000 1.057 297 E CA 0.565 56.922 56.400 -0.071 0.000 0.866 297 E CB 0.175 29.846 29.700 -0.049 0.000 0.916 297 E HN 0.087 nan 8.360 nan 0.000 0.500 298 V N 0.445 120.284 119.914 -0.125 0.000 2.555 298 V HA 0.733 4.853 4.120 -0.000 0.000 0.302 298 V C 0.477 176.501 176.094 -0.117 0.000 1.038 298 V CA -0.618 61.610 62.300 -0.121 0.000 0.887 298 V CB 1.399 33.115 31.823 -0.179 0.000 0.991 298 V HN 0.562 nan 8.190 nan 0.000 0.434 299 R N 2.191 122.647 120.500 -0.073 0.000 2.265 299 R HA 0.295 4.635 4.340 -0.000 0.000 0.314 299 R C 0.935 177.200 176.300 -0.057 0.000 1.053 299 R CA 0.007 56.070 56.100 -0.060 0.000 0.931 299 R CB -0.443 29.835 30.300 -0.038 0.000 1.024 299 R HN 0.960 nan 8.270 nan 0.000 0.457 300 N N 2.180 120.842 118.700 -0.063 0.000 2.289 300 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 300 N C 0.800 176.295 175.510 -0.025 0.000 1.016 300 N CA 1.940 54.962 53.050 -0.046 0.000 0.872 300 N CB 0.011 38.468 38.487 -0.050 0.000 0.973 300 N HN 0.776 nan 8.380 nan 0.000 0.433 301 K N -0.330 120.051 120.400 -0.031 0.000 2.148 301 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 301 K C 1.977 178.571 176.600 -0.011 0.000 1.050 301 K CA 0.737 57.007 56.287 -0.028 0.000 0.942 301 K CB -0.003 32.477 32.500 -0.033 0.000 0.724 301 K HN 0.110 nan 8.250 nan 0.000 0.446 302 Q N 0.750 120.548 119.800 -0.004 0.000 2.079 302 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 302 Q C 2.298 178.321 176.000 0.038 0.000 0.974 302 Q CA 1.134 56.944 55.803 0.012 0.000 0.840 302 Q CB -0.255 28.489 28.738 0.009 0.000 0.898 302 Q HN 0.138 nan 8.270 nan 0.000 0.430 303 V N 1.482 121.429 119.914 0.055 0.000 2.282 303 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 303 V C 2.381 178.524 176.094 0.082 0.000 1.057 303 V CA 1.469 63.836 62.300 0.112 0.000 1.032 303 V CB -0.649 31.278 31.823 0.174 0.000 0.645 303 V HN 0.273 nan 8.190 nan 0.000 0.447 304 I N -0.004 120.592 120.570 0.043 0.000 2.163 304 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 304 I C 2.588 178.720 176.117 0.026 0.000 1.085 304 I CA 1.877 63.190 61.300 0.022 0.000 1.347 304 I CB -1.182 36.804 38.000 -0.023 0.000 1.044 304 I HN 0.395 nan 8.210 nan 0.000 0.408 305 E N 1.162 121.374 120.200 0.020 0.000 2.072 305 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 305 E C 1.799 178.418 176.600 0.031 0.000 0.985 305 E CA 1.296 57.707 56.400 0.019 0.000 0.801 305 E CB -0.081 29.627 29.700 0.012 0.000 0.750 305 E HN 0.349 nan 8.360 nan 0.000 0.452 306 D N -0.157 120.269 120.400 0.043 0.000 2.097 306 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 306 D C 2.056 178.388 176.300 0.052 0.000 0.989 306 D CA 0.860 54.890 54.000 0.050 0.000 0.827 306 D CB -0.249 40.591 40.800 0.067 0.000 0.966 306 D HN 0.226 nan 8.370 nan 0.000 0.456 307 L N 0.587 121.848 121.223 0.063 0.000 2.046 307 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 307 L C 2.476 179.380 176.870 0.057 0.000 1.077 307 L CA 1.040 55.919 54.840 0.065 0.000 0.747 307 L CB -0.277 41.831 42.059 0.082 0.000 0.896 307 L HN -0.002 nan 8.230 nan 0.000 0.432 308 K N 0.173 120.603 120.400 0.049 0.000 2.103 308 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 308 K C 2.311 178.933 176.600 0.037 0.000 1.048 308 K CA 1.426 57.738 56.287 0.043 0.000 0.930 308 K CB 0.107 32.624 32.500 0.029 0.000 0.716 308 K HN 0.022 nan 8.250 nan 0.000 0.444 309 K N -0.643 119.777 120.400 0.034 0.000 2.147 309 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 309 K C 2.256 178.875 176.600 0.031 0.000 1.049 309 K CA 1.778 58.083 56.287 0.029 0.000 0.936 309 K CB -0.811 31.704 32.500 0.026 0.000 0.722 309 K HN 0.643 nan 8.250 nan 0.000 0.446 310 Q N -0.075 119.747 119.800 0.036 0.000 2.282 310 Q HA 0.348 4.688 4.340 -0.000 0.000 0.205 310 Q C 1.183 177.208 176.000 0.042 0.000 0.915 310 Q CA 1.328 57.151 55.803 0.035 0.000 0.949 310 Q CB -0.938 27.820 28.738 0.033 0.000 1.035 310 Q HN 0.669 nan 8.270 nan 0.000 0.484 311 K N -0.712 119.716 120.400 0.047 0.000 3.339 311 K HA -0.115 4.205 4.320 -0.000 0.000 0.299 311 K C 0.102 176.748 176.600 0.078 0.000 1.270 311 K CA 1.350 57.671 56.287 0.055 0.000 0.875 311 K CB -2.845 29.684 32.500 0.048 0.000 1.298 311 K HN 0.920 nan 8.250 nan 0.000 0.485 312 I N 0.570 121.190 120.570 0.084 0.000 2.406 312 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 312 I C 0.391 176.583 176.117 0.126 0.000 0.999 312 I CA -0.841 60.529 61.300 0.116 0.000 1.124 312 I CB 2.143 40.206 38.000 0.106 0.000 1.289 312 I HN 0.380 nan 8.210 nan 0.000 0.441 313 E N 6.196 126.498 120.200 0.170 0.000 2.014 313 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 313 E C -0.764 175.989 176.600 0.254 0.000 0.997 313 E CA -0.391 56.113 56.400 0.173 0.000 0.804 313 E CB 1.023 30.838 29.700 0.192 0.000 1.090 313 E HN 0.750 nan 8.360 nan 0.000 0.401 314 A N 4.876 127.792 122.820 0.159 0.000 2.256 314 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 314 A C -0.169 177.359 177.584 -0.094 0.000 1.103 314 A CA -0.548 51.584 52.037 0.157 0.000 0.860 314 A CB 1.010 20.080 19.000 0.118 0.000 1.182 314 A HN 0.736 nan 8.150 nan 0.000 0.501 315 R N -1.285 119.046 120.500 -0.281 0.000 2.885 315 R HA 0.619 4.959 4.340 -0.000 0.000 0.260 315 R C -1.551 174.458 176.300 -0.484 0.000 1.107 315 R CA -0.807 54.950 56.100 -0.572 0.000 0.978 315 R CB 1.439 31.048 30.300 -1.151 0.000 1.227 315 R HN 0.519 nan 8.270 nan 0.000 0.473 316 L N 2.321 123.175 121.223 -0.615 0.000 2.556 316 L HA 0.398 4.738 4.340 -0.000 0.000 0.243 316 L C -1.325 175.234 176.870 -0.519 0.000 1.331 316 L CA -0.387 54.206 54.840 -0.411 0.000 0.927 316 L CB 0.417 42.330 42.059 -0.244 0.000 1.219 316 L HN 0.414 nan 8.230 nan 0.000 0.490 317 Y N 1.157 121.200 120.300 -0.429 0.000 2.452 317 Y HA 0.350 4.900 4.550 -0.000 0.000 0.348 317 Y C -0.238 175.362 175.900 -0.501 0.000 0.985 317 Y CA -0.260 57.404 58.100 -0.726 0.000 1.214 317 Y CB 0.369 38.214 38.460 -1.024 0.000 1.136 317 Y HN 0.189 nan 8.280 nan 0.000 0.523 318 F N 2.020 122.023 119.950 0.090 0.000 2.430 318 F HA 0.434 4.961 4.527 -0.000 0.000 0.362 318 F C 0.002 175.819 175.800 0.029 0.000 1.103 318 F CA -0.709 57.258 58.000 -0.056 0.000 1.045 318 F CB 1.685 40.451 39.000 -0.390 0.000 1.276 318 F HN 0.263 nan 8.300 nan 0.000 0.444 319 S N 5.114 120.871 115.700 0.094 0.000 2.680 319 S HA 0.530 5.000 4.470 -0.000 0.000 0.262 319 S C -2.893 171.691 174.600 -0.028 0.000 1.138 319 S CA -1.148 57.079 58.200 0.045 0.000 1.072 319 S CB 0.902 64.118 63.200 0.026 0.000 1.097 319 S HN 0.264 nan 8.310 nan 0.000 0.468 320 P HA 0.288 nan 4.420 nan 0.000 0.271 320 P C -0.055 177.253 177.300 0.013 0.000 1.218 320 P CA -0.198 62.887 63.100 -0.026 0.000 0.780 320 P CB 0.821 32.487 31.700 -0.057 0.000 0.901 321 S N 0.560 116.249 115.700 -0.018 0.000 2.634 321 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 321 S C 1.638 176.142 174.600 -0.161 0.000 1.271 321 S CA -0.624 57.566 58.200 -0.018 0.000 0.985 321 S CB 0.138 63.406 63.200 0.114 0.000 0.968 321 S HN 0.537 nan 8.310 nan 0.000 0.568 322 C N 1.927 121.071 119.300 -0.260 0.000 2.413 322 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 322 C C 2.581 177.445 174.990 -0.211 0.000 1.248 322 C CA 1.149 59.975 59.018 -0.321 0.000 1.742 322 C CB -1.718 25.620 27.740 -0.670 0.000 2.017 322 C HN 0.984 nan 8.230 nan 0.000 0.481 323 H N 0.635 119.375 119.070 -0.550 0.000 2.521 323 H HA -0.067 4.489 4.556 -0.000 0.000 0.286 323 H C 1.386 176.699 175.328 -0.026 0.000 1.034 323 H CA 1.318 57.187 56.048 -0.299 0.000 1.278 323 H CB -0.568 28.960 29.762 -0.390 0.000 1.386 323 H HN 0.613 nan 8.280 nan 0.000 0.567 324 Q N 0.622 120.119 119.800 -0.505 0.000 2.319 324 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 324 Q C 0.224 176.159 176.000 -0.109 0.000 0.896 324 Q CA -0.140 55.462 55.803 -0.335 0.000 0.942 324 Q CB 0.729 29.222 28.738 -0.407 0.000 1.083 324 Q HN 0.577 nan 8.270 nan 0.000 0.510 325 Q N 0.078 119.878 119.800 -0.001 0.000 2.260 325 Q HA 0.133 4.473 4.340 -0.000 0.000 0.242 325 Q C 1.152 177.160 176.000 0.012 0.000 0.932 325 Q CA -0.392 55.441 55.803 0.051 0.000 0.891 325 Q CB 1.746 30.587 28.738 0.172 0.000 1.222 325 Q HN -0.019 nan 8.270 nan 0.000 0.453 326 V N 1.854 121.736 119.914 -0.055 0.000 2.250 326 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 326 V C 1.952 177.943 176.094 -0.172 0.000 1.060 326 V CA 2.144 64.385 62.300 -0.098 0.000 1.030 326 V CB -0.509 31.255 31.823 -0.099 0.000 0.643 326 V HN 0.679 nan 8.190 nan 0.000 0.445 327 L N -1.004 120.013 121.223 -0.342 0.000 2.141 327 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 327 L C 1.743 178.338 176.870 -0.458 0.000 1.094 327 L CA 1.963 56.481 54.840 -0.536 0.000 0.763 327 L CB -0.330 41.212 42.059 -0.861 0.000 0.908 327 L HN 0.353 nan 8.230 nan 0.000 0.437 328 F N -1.057 118.979 119.950 0.143 0.000 2.678 328 F HA 0.220 4.747 4.527 0.000 0.000 0.305 328 F C 2.124 178.087 175.800 0.271 0.000 1.090 328 F CA -0.029 58.191 58.000 0.365 0.000 1.272 328 F CB -0.566 38.754 39.000 0.533 0.000 1.060 328 F HN 0.030 nan 8.300 nan 0.000 0.576 329 R N 0.235 120.851 120.500 0.194 0.000 2.241 329 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 329 R C 0.452 176.809 176.300 0.094 0.000 1.101 329 R CA 1.535 57.718 56.100 0.137 0.000 0.995 329 R CB -0.461 29.858 30.300 0.032 0.000 0.870 329 R HN 0.147 nan 8.270 nan 0.000 0.463 330 N N -0.404 118.273 118.700 -0.037 0.000 2.203 330 N HA 0.061 4.801 4.740 -0.000 0.000 0.207 330 N C -0.903 174.542 175.510 -0.108 0.000 1.130 330 N CA 0.006 52.997 53.050 -0.098 0.000 0.861 330 N CB 0.252 38.635 38.487 -0.173 0.000 1.005 330 N HN 0.116 nan 8.380 nan 0.000 0.507 331 Y N 1.822 122.197 120.300 0.126 0.000 2.326 331 Y HA 0.155 4.705 4.550 -0.000 0.000 0.333 331 Y C 1.226 177.080 175.900 -0.077 0.000 1.240 331 Y CA -0.273 57.839 58.100 0.021 0.000 1.365 331 Y CB 0.656 39.105 38.460 -0.018 0.000 1.289 331 Y HN -0.297 nan 8.280 nan 0.000 0.548 332 K N 1.512 121.851 120.400 -0.101 0.000 2.380 332 K HA 0.316 4.636 4.320 -0.000 0.000 0.267 332 K C -0.087 176.153 176.600 -0.600 0.000 0.990 332 K CA 0.119 56.116 56.287 -0.484 0.000 0.946 332 K CB 0.375 32.264 32.500 -1.018 0.000 0.937 332 K HN 0.798 nan 8.250 nan 0.000 0.491 333 S N -0.718 114.704 115.700 -0.464 0.000 2.596 333 S HA 0.320 4.790 4.470 -0.000 0.000 0.270 333 S C -0.220 174.384 174.600 0.006 0.000 1.155 333 S CA -1.008 57.097 58.200 -0.157 0.000 0.827 333 S CB 1.204 64.451 63.200 0.080 0.000 1.130 333 S HN 0.665 nan 8.310 nan 0.000 0.467 334 T N -0.852 113.808 114.554 0.177 0.000 2.698 334 T HA 0.296 4.646 4.350 -0.000 0.000 0.295 334 T C 0.095 174.826 174.700 0.053 0.000 1.007 334 T CA -0.387 61.796 62.100 0.138 0.000 0.980 334 T CB -0.135 68.816 68.868 0.139 0.000 1.036 334 T HN 0.764 nan 8.240 nan 0.000 0.526 335 D N -0.116 120.309 120.400 0.041 0.000 2.472 335 D HA -0.018 4.622 4.640 -0.000 0.000 0.237 335 D C 0.002 176.297 176.300 -0.008 0.000 1.141 335 D CA 0.097 54.105 54.000 0.013 0.000 0.875 335 D CB 0.348 41.160 40.800 0.021 0.000 1.192 335 D HN 0.517 nan 8.370 nan 0.000 0.450 336 L N 3.581 124.773 121.223 -0.052 0.000 3.218 336 L HA 0.067 4.407 4.340 -0.000 0.000 0.279 336 L C 1.925 178.773 176.870 -0.037 0.000 1.287 336 L CA -0.339 54.445 54.840 -0.094 0.000 1.024 336 L CB 0.453 42.314 42.059 -0.330 0.000 1.409 336 L HN 0.386 nan 8.230 nan 0.000 0.580 337 T N -0.276 114.274 114.554 -0.007 0.000 2.699 337 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 337 T C 2.052 176.754 174.700 0.003 0.000 1.036 337 T CA 1.672 63.776 62.100 0.007 0.000 1.147 337 T CB -0.062 68.811 68.868 0.010 0.000 0.862 337 T HN 0.380 nan 8.240 nan 0.000 0.446 338 R N 0.377 120.876 120.500 -0.001 0.000 2.075 338 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 338 R C 2.817 179.088 176.300 -0.048 0.000 1.126 338 R CA 1.511 57.603 56.100 -0.014 0.000 0.963 338 R CB -0.637 29.666 30.300 0.004 0.000 0.858 338 R HN 0.307 nan 8.270 nan 0.000 0.435 339 T N 1.307 115.844 114.554 -0.028 0.000 2.684 339 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 339 T C 1.467 176.191 174.700 0.040 0.000 1.036 339 T CA 1.487 63.579 62.100 -0.012 0.000 1.148 339 T CB -0.284 68.624 68.868 0.066 0.000 0.863 339 T HN 0.231 nan 8.240 nan 0.000 0.436 340 N N 0.898 119.641 118.700 0.071 0.000 2.120 340 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 340 N C 1.837 177.358 175.510 0.018 0.000 1.024 340 N CA 1.094 54.196 53.050 0.087 0.000 0.852 340 N CB -0.337 38.203 38.487 0.088 0.000 1.003 340 N HN 0.257 nan 8.380 nan 0.000 0.424 341 K N 1.196 121.586 120.400 -0.016 0.000 2.026 341 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 341 K C 1.729 178.275 176.600 -0.091 0.000 1.048 341 K CA 0.845 57.106 56.287 -0.044 0.000 0.929 341 K CB -0.434 32.042 32.500 -0.039 0.000 0.713 341 K HN 0.016 nan 8.250 nan 0.000 0.439 342 I N 1.123 121.594 120.570 -0.165 0.000 2.286 342 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 342 I C 2.224 178.240 176.117 -0.168 0.000 1.115 342 I CA 1.544 62.654 61.300 -0.316 0.000 1.392 342 I CB -1.577 36.002 38.000 -0.701 0.000 1.065 342 I HN 0.252 nan 8.210 nan 0.000 0.418 343 A N 0.591 123.395 122.820 -0.027 0.000 2.015 343 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 343 A C 2.293 179.891 177.584 0.023 0.000 1.163 343 A CA 1.218 53.316 52.037 0.102 0.000 0.646 343 A CB -0.407 18.681 19.000 0.147 0.000 0.806 343 A HN 0.376 nan 8.150 nan 0.000 0.448 344 K N -0.861 119.528 120.400 -0.018 0.000 2.296 344 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 344 K C 1.936 178.499 176.600 -0.063 0.000 1.048 344 K CA 0.982 57.246 56.287 -0.037 0.000 0.966 344 K CB 0.000 32.477 32.500 -0.039 0.000 0.754 344 K HN 0.391 nan 8.250 nan 0.000 0.466 345 R N -0.090 120.360 120.500 -0.084 0.000 2.254 345 R HA 0.144 4.484 4.340 -0.000 0.000 0.193 345 R C 0.388 176.628 176.300 -0.099 0.000 0.929 345 R CA -0.291 55.740 56.100 -0.115 0.000 1.038 345 R CB 0.160 30.383 30.300 -0.128 0.000 1.009 345 R HN 0.020 nan 8.270 nan 0.000 0.512 346 I N 1.685 122.208 120.570 -0.078 0.000 2.648 346 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 346 I C -0.471 175.642 176.117 -0.007 0.000 1.153 346 I CA 0.157 61.429 61.300 -0.046 0.000 1.426 346 I CB 0.850 38.872 38.000 0.037 0.000 1.381 346 I HN -0.285 nan 8.210 nan 0.000 0.571 347 V N 6.333 126.268 119.914 0.034 0.000 2.823 347 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 347 V C -0.393 175.720 176.094 0.032 0.000 1.072 347 V CA -0.732 61.596 62.300 0.048 0.000 0.937 347 V CB 2.088 34.011 31.823 0.166 0.000 1.013 347 V HN 0.752 nan 8.190 nan 0.000 0.430 348 S N 4.467 120.156 115.700 -0.019 0.000 2.566 348 S HA 0.666 5.136 4.470 -0.000 0.000 0.324 348 S C -0.527 174.208 174.600 0.224 0.000 1.081 348 S CA -0.440 57.766 58.200 0.009 0.000 1.105 348 S CB 0.633 63.650 63.200 -0.305 0.000 0.981 348 S HN 0.484 nan 8.310 nan 0.000 0.464 349 L N 4.146 125.486 121.223 0.195 0.000 2.343 349 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 349 L C -2.215 174.744 176.870 0.149 0.000 1.056 349 L CA -2.543 52.401 54.840 0.172 0.000 0.804 349 L CB 0.793 42.867 42.059 0.025 0.000 1.203 349 L HN 0.283 nan 8.230 nan 0.000 0.440 350 P HA 0.194 nan 4.420 nan 0.000 0.271 350 P C -1.045 176.197 177.300 -0.097 0.000 1.216 350 P CA 0.018 63.101 63.100 -0.029 0.000 0.771 350 P CB 0.887 32.670 31.700 0.138 0.000 0.864 351 L N 4.893 125.982 121.223 -0.225 0.000 2.580 351 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 351 L C -1.502 175.274 176.870 -0.157 0.000 0.955 351 L CA -0.251 54.454 54.840 -0.226 0.000 0.886 351 L CB 0.911 42.956 42.059 -0.023 0.000 1.263 351 L HN 0.512 nan 8.230 nan 0.000 0.406 352 W N 2.410 123.728 121.300 0.030 0.000 3.074 352 W HA 0.465 5.125 4.660 0.000 0.000 0.332 352 W C -1.021 175.516 176.519 0.031 0.000 1.253 352 W CA -0.812 56.546 57.345 0.021 0.000 1.180 352 W CB 0.859 30.326 29.460 0.011 0.000 1.445 352 W HN 0.409 nan 8.180 nan 0.000 0.573 353 E N 1.055 121.466 120.200 0.352 0.000 2.452 353 E HA 0.358 4.708 4.350 -0.000 0.000 0.261 353 E C 0.671 177.473 176.600 0.337 0.000 0.987 353 E CA 1.624 58.160 56.400 0.225 0.000 0.926 353 E CB 0.390 30.181 29.700 0.153 0.000 0.934 353 E HN 0.786 nan 8.360 nan 0.000 0.452 357 K N 0.465 120.389 120.400 -0.793 0.000 2.152 357 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 357 K C 1.972 178.249 176.600 -0.538 0.000 1.048 357 K CA 2.034 57.673 56.287 -1.079 0.000 0.933 357 K CB -0.050 31.413 32.500 -1.727 0.000 0.721 357 K HN 0.691 nan 8.250 nan 0.000 0.447 358 E N 0.499 120.468 120.200 -0.385 0.000 2.150 358 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 358 E C 2.032 178.512 176.600 -0.199 0.000 0.985 358 E CA 0.963 57.213 56.400 -0.249 0.000 0.814 358 E CB -0.365 29.227 29.700 -0.179 0.000 0.752 358 E HN 0.426 nan 8.360 nan 0.000 0.466 359 I N 1.394 121.848 120.570 -0.193 0.000 2.202 359 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 359 I C 2.527 178.507 176.117 -0.227 0.000 1.091 359 I CA 0.718 61.920 61.300 -0.163 0.000 1.368 359 I CB -0.226 37.685 38.000 -0.147 0.000 1.058 359 I HN -0.090 nan 8.210 nan 0.000 0.410 360 V N 0.910 120.629 119.914 -0.325 0.000 2.332 360 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 360 V C 2.484 178.364 176.094 -0.356 0.000 1.055 360 V CA 2.370 64.372 62.300 -0.497 0.000 1.038 360 V CB -0.781 30.712 31.823 -0.549 0.000 0.651 360 V HN 0.538 nan 8.190 nan 0.000 0.450 361 E N -0.012 120.023 120.200 -0.274 0.000 2.072 361 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 361 E C 2.370 178.884 176.600 -0.143 0.000 0.985 361 E CA 1.479 57.761 56.400 -0.198 0.000 0.801 361 E CB -0.154 29.430 29.700 -0.194 0.000 0.750 361 E HN 0.521 nan 8.360 nan 0.000 0.452 362 Q N 0.310 120.032 119.800 -0.130 0.000 2.084 362 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 362 Q C 2.130 178.090 176.000 -0.065 0.000 0.978 362 Q CA 1.677 57.431 55.803 -0.082 0.000 0.844 362 Q CB -0.474 28.227 28.738 -0.062 0.000 0.898 362 Q HN 0.605 nan 8.270 nan 0.000 0.426 363 I N -0.426 120.097 120.570 -0.079 0.000 2.163 363 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 363 I C 2.424 178.512 176.117 -0.048 0.000 1.081 363 I CA 1.310 62.590 61.300 -0.033 0.000 1.353 363 I CB -0.371 37.632 38.000 0.006 0.000 1.054 363 I HN 0.188 nan 8.210 nan 0.000 0.407 364 V N 1.170 121.034 119.914 -0.084 0.000 2.407 364 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 364 V C 2.303 178.327 176.094 -0.118 0.000 1.055 364 V CA 1.813 64.051 62.300 -0.104 0.000 1.049 364 V CB -0.409 31.355 31.823 -0.098 0.000 0.662 364 V HN 0.347 nan 8.190 nan 0.000 0.455 365 I N -0.972 119.544 120.570 -0.090 0.000 2.315 365 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 365 I C 2.492 178.580 176.117 -0.049 0.000 1.117 365 I CA 1.194 62.453 61.300 -0.068 0.000 1.404 365 I CB -0.410 37.555 38.000 -0.058 0.000 1.071 365 I HN 0.360 nan 8.210 nan 0.000 0.419 366 C N 0.531 119.807 119.300 -0.040 0.000 2.440 366 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 366 C C 2.723 177.707 174.990 -0.010 0.000 1.295 366 C CA 0.424 59.435 59.018 -0.012 0.000 1.738 366 C CB -0.859 26.883 27.740 0.004 0.000 1.987 366 C HN 0.444 nan 8.230 nan 0.000 0.492 367 L N 0.711 121.896 121.223 -0.064 0.000 2.013 367 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 367 L C 2.653 179.499 176.870 -0.040 0.000 1.073 367 L CA 1.998 56.769 54.840 -0.115 0.000 0.753 367 L CB -1.088 40.706 42.059 -0.442 0.000 0.890 367 L HN 0.504 nan 8.230 nan 0.000 0.432 368 G N -1.576 107.178 108.800 -0.077 0.000 2.848 368 G HA2 0.160 4.120 3.960 -0.000 0.000 0.208 368 G HA3 0.160 4.120 3.960 -0.000 0.000 0.208 368 G C 0.468 175.390 174.900 0.037 0.000 1.152 368 G CA 0.886 45.982 45.100 -0.006 0.000 0.789 368 G HN 0.469 nan 8.290 nan 0.000 0.531 369 Q N 0.000 119.819 119.800 0.032 0.000 2.315 369 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 369 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 369 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481