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 3hn7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHIHILGIC GTFXGSLALL ARALGHTVTG SDANIYPPXS TQLEQAGVTI DATA SEQUENCE EEGYLIAHLQ PAPDLVVVGN AXKRGXDVIE YXLDTGLRYT SGPQFLSEQV DATA SEQUENCE LQSRHVIAVA GTHGKTTTTT XLAWILHYAG IDAGFLIGGV PLVNTTDTNL DATA SEQUENCE QQVFAHSSYL GTEKDDSDNS VNTGYFVIEA DEYDSAFFDK RSKFVHYRPR DATA SEQUENCE TAILNNLEFD XXXXXXDLDA IQTQFHHXVR XIPSTGKIIX PAATISLEDT DATA SEQUENCE LAKGVWTPIW RTSVIDXXXX XXXXXXXXXX XXXXXNSSDW QAELISADGS DATA SEQUENCE QFTVSFNDNK EATALVNWSX SGLHNVNNAL VAIAAAYNIG VSVKTACAAL DATA SEQUENCE SAFAGIKRRX ELIGDVNDIL VFDDFAHHPT AITTTLDGAK KKLADRRLWA DATA SEQUENCE IIEPRSNTXK XGIHQDSLAQ SATLADHTLW YEPTGLEWGL KEVIDNATIA DATA SEQUENCE NPSIGSQQVL SSVDDIIKHI CTHAKAGDAI VIXSNGGFEG IHQRLLTALG DATA SEQUENCE NIVAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 175.040 174.900 0.234 0.000 0.946 0 G CA 0.000 45.211 45.100 0.184 0.000 0.502 3 I N 4.228 124.832 120.570 0.056 0.000 2.377 3 I HA 0.182 4.351 4.170 -0.002 0.000 0.293 3 I C -0.317 175.754 176.117 -0.076 0.000 0.987 3 I CA -0.612 60.618 61.300 -0.117 0.000 1.185 3 I CB 1.667 39.556 38.000 -0.185 0.000 1.341 3 I HN 0.546 nan 8.210 nan 0.000 0.455 4 H N 6.276 125.212 119.070 -0.222 0.000 2.489 4 H HA 0.609 5.164 4.556 -0.002 0.000 0.343 4 H C -1.092 174.188 175.328 -0.079 0.000 1.086 4 H CA -0.395 55.586 56.048 -0.112 0.000 1.198 4 H CB 1.226 30.929 29.762 -0.099 0.000 1.490 4 H HN 0.410 nan 8.280 nan 0.000 0.504 5 I N 6.508 126.834 120.570 -0.407 0.000 2.362 5 I HA 0.185 4.354 4.170 -0.002 0.000 0.289 5 I C -0.553 175.471 176.117 -0.154 0.000 0.994 5 I CA -0.699 60.471 61.300 -0.217 0.000 1.158 5 I CB 1.517 39.395 38.000 -0.204 0.000 1.315 5 I HN 0.402 nan 8.210 nan 0.000 0.451 6 L N 6.195 127.465 121.223 0.079 0.000 2.260 6 L HA 0.466 4.805 4.340 -0.002 0.000 0.289 6 L C 0.935 177.950 176.870 0.242 0.000 1.057 6 L CA -0.147 54.844 54.840 0.252 0.000 0.811 6 L CB 1.002 43.251 42.059 0.316 0.000 1.184 6 L HN 1.002 nan 8.230 nan 0.000 0.429 7 G N 3.157 112.148 108.800 0.318 0.000 2.164 7 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.212 7 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.212 7 G C 0.550 175.524 174.900 0.123 0.000 1.031 7 G CA 0.124 45.385 45.100 0.267 0.000 0.730 7 G HN 0.713 nan 8.290 nan 0.000 0.501 8 I N -0.708 119.882 120.570 0.035 0.000 2.830 8 I HA -0.039 4.129 4.170 -0.002 0.000 0.263 8 I C 2.389 178.467 176.117 -0.066 0.000 1.230 8 I CA 1.377 62.652 61.300 -0.042 0.000 1.480 8 I CB -0.068 37.861 38.000 -0.118 0.000 1.095 8 I HN 0.432 nan 8.210 nan 0.000 0.455 9 C N 1.310 120.560 119.300 -0.082 0.000 2.539 9 C HA 0.242 4.701 4.460 -0.002 0.000 0.268 9 C C 1.664 176.565 174.990 -0.148 0.000 1.395 9 C CA 0.129 58.999 59.018 -0.247 0.000 1.757 9 C CB -1.866 25.547 27.740 -0.544 0.000 1.851 9 C HN 0.539 nan 8.230 nan 0.000 0.545 10 G N -0.040 108.788 108.800 0.047 0.000 2.569 10 G HA2 0.331 4.289 3.960 -0.002 0.000 0.249 10 G HA3 0.331 4.289 3.960 -0.002 0.000 0.249 10 G C 0.936 175.887 174.900 0.085 0.000 1.216 10 G CA 0.284 45.461 45.100 0.128 0.000 0.845 10 G HN 0.363 nan 8.290 nan 0.000 0.568 11 T N 1.063 115.679 114.554 0.104 0.000 2.652 11 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 11 T C 1.100 175.866 174.700 0.111 0.000 1.039 11 T CA 1.045 63.201 62.100 0.093 0.000 1.153 11 T CB -0.265 68.654 68.868 0.085 0.000 0.863 11 T HN 0.325 nan 8.240 nan 0.000 0.428 15 S N 1.097 116.743 115.700 -0.089 0.000 2.368 15 S HA 0.002 4.471 4.470 -0.002 0.000 0.225 15 S C 2.307 176.835 174.600 -0.121 0.000 1.030 15 S CA 1.294 59.436 58.200 -0.096 0.000 0.999 15 S CB -0.285 62.857 63.200 -0.097 0.000 0.844 15 S HN 0.334 nan 8.310 nan 0.000 0.459 16 L N 1.031 122.144 121.223 -0.184 0.000 2.093 16 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 16 L C 2.824 179.693 176.870 -0.002 0.000 1.085 16 L CA 1.125 55.921 54.840 -0.073 0.000 0.755 16 L CB -0.836 41.169 42.059 -0.091 0.000 0.904 16 L HN 0.319 nan 8.230 nan 0.000 0.435 17 A N 0.596 123.375 122.820 -0.068 0.000 1.883 17 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 17 A C 2.264 179.826 177.584 -0.036 0.000 1.186 17 A CA 1.556 53.557 52.037 -0.060 0.000 0.624 17 A CB -0.767 18.180 19.000 -0.088 0.000 0.822 17 A HN 0.351 nan 8.150 nan 0.000 0.444 18 L N -0.757 120.426 121.223 -0.067 0.000 2.046 18 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 18 L C 2.580 179.401 176.870 -0.081 0.000 1.077 18 L CA 1.108 55.887 54.840 -0.102 0.000 0.747 18 L CB -0.580 41.378 42.059 -0.170 0.000 0.896 18 L HN 0.368 nan 8.230 nan 0.000 0.432 19 L N -0.466 120.733 121.223 -0.041 0.000 2.046 19 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 19 L C 2.902 179.785 176.870 0.022 0.000 1.077 19 L CA 1.090 55.914 54.840 -0.026 0.000 0.747 19 L CB -0.746 41.312 42.059 -0.002 0.000 0.896 19 L HN 0.236 nan 8.230 nan 0.000 0.432 20 A N -0.177 122.723 122.820 0.133 0.000 1.908 20 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 20 A C 2.397 180.056 177.584 0.126 0.000 1.181 20 A CA 1.344 53.542 52.037 0.268 0.000 0.627 20 A CB -0.402 18.794 19.000 0.327 0.000 0.818 20 A HN 0.234 nan 8.150 nan 0.000 0.445 21 R N -0.411 120.115 120.500 0.044 0.000 2.081 21 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 21 R C 2.406 178.668 176.300 -0.064 0.000 1.131 21 R CA 1.456 57.550 56.100 -0.010 0.000 0.960 21 R CB -1.236 29.044 30.300 -0.034 0.000 0.856 21 R HN 0.536 nan 8.270 nan 0.000 0.436 22 A N 0.934 123.702 122.820 -0.086 0.000 2.019 22 A HA -0.087 4.231 4.320 -0.002 0.000 0.219 22 A C 2.256 179.755 177.584 -0.142 0.000 1.164 22 A CA 1.030 52.994 52.037 -0.122 0.000 0.644 22 A CB -0.462 18.446 19.000 -0.153 0.000 0.805 22 A HN 0.215 nan 8.150 nan 0.000 0.449 23 L N -1.721 119.407 121.223 -0.158 0.000 2.478 23 L HA 0.123 4.462 4.340 -0.002 0.000 0.223 23 L C 1.782 178.442 176.870 -0.350 0.000 1.140 23 L CA 0.687 55.374 54.840 -0.255 0.000 0.842 23 L CB -0.145 41.736 42.059 -0.296 0.000 0.953 23 L HN 0.599 nan 8.230 nan 0.000 0.452 24 G N -1.665 106.980 108.800 -0.259 0.000 2.179 24 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.220 24 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.220 24 G C 0.151 174.958 174.900 -0.155 0.000 0.990 24 G CA -0.525 44.455 45.100 -0.200 0.000 0.646 24 G HN 0.308 nan 8.290 nan 0.000 0.517 25 H N 0.885 119.969 119.070 0.024 0.000 2.615 25 H HA 0.457 5.012 4.556 -0.002 0.000 0.363 25 H C 0.488 175.840 175.328 0.041 0.000 1.148 25 H CA 0.713 56.792 56.048 0.051 0.000 1.401 25 H CB 0.729 30.549 29.762 0.097 0.000 1.461 25 H HN 0.100 nan 8.280 nan 0.000 0.588 26 T N 2.704 117.375 114.554 0.196 0.000 2.832 26 T HA 0.318 4.666 4.350 -0.002 0.000 0.296 26 T C 0.079 174.880 174.700 0.169 0.000 0.968 26 T CA -0.498 61.668 62.100 0.110 0.000 1.107 26 T CB 0.330 69.216 68.868 0.030 0.000 0.916 26 T HN 0.201 nan 8.240 nan 0.000 0.517 27 V N 4.340 124.317 119.914 0.104 0.000 2.525 27 V HA 0.596 4.715 4.120 -0.002 0.000 0.299 27 V C 0.330 176.461 176.094 0.063 0.000 1.034 27 V CA -0.945 61.411 62.300 0.093 0.000 0.863 27 V CB 1.866 33.704 31.823 0.025 0.000 0.999 27 V HN 1.104 nan 8.190 nan 0.000 0.423 28 T N 1.153 115.777 114.554 0.117 0.000 2.926 28 T HA 0.981 5.330 4.350 -0.002 0.000 0.289 28 T C -0.068 174.475 174.700 -0.262 0.000 1.054 28 T CA -0.460 61.684 62.100 0.072 0.000 1.015 28 T CB 2.351 71.452 68.868 0.388 0.000 1.167 28 T HN 1.188 nan 8.240 nan 0.000 0.526 29 G N -0.234 108.345 108.800 -0.367 0.000 2.646 29 G HA2 0.567 4.526 3.960 -0.002 0.000 0.291 29 G HA3 0.567 4.526 3.960 -0.002 0.000 0.291 29 G C -1.528 173.175 174.900 -0.328 0.000 1.445 29 G CA -0.882 43.832 45.100 -0.643 0.000 0.814 29 G HN 0.828 nan 8.290 nan 0.000 0.495 30 S N 0.082 115.664 115.700 -0.196 0.000 2.513 30 S HA 0.816 5.284 4.470 -0.002 0.000 0.299 30 S C -1.334 173.155 174.600 -0.186 0.000 1.087 30 S CA -0.737 57.418 58.200 -0.075 0.000 1.012 30 S CB 2.230 65.558 63.200 0.213 0.000 1.044 30 S HN 0.697 nan 8.310 nan 0.000 0.485 31 D N -0.073 120.143 120.400 -0.307 0.000 2.655 31 D HA 0.447 5.085 4.640 -0.002 0.000 0.229 31 D C 0.401 176.531 176.300 -0.284 0.000 1.229 31 D CA -0.551 53.293 54.000 -0.260 0.000 0.807 31 D CB 2.016 42.810 40.800 -0.011 0.000 1.514 31 D HN 0.496 nan 8.370 nan 0.000 0.444 32 A N 2.438 125.208 122.820 -0.083 0.000 2.019 32 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 32 A C 0.732 178.385 177.584 0.116 0.000 1.164 32 A CA 1.124 53.204 52.037 0.070 0.000 0.644 32 A CB -0.082 19.082 19.000 0.273 0.000 0.805 32 A HN 0.547 nan 8.150 nan 0.000 0.449 33 N N -1.436 117.379 118.700 0.192 0.000 2.284 33 N HA 0.498 5.237 4.740 -0.002 0.000 0.289 33 N C -1.590 174.089 175.510 0.283 0.000 1.179 33 N CA -0.431 52.767 53.050 0.247 0.000 0.774 33 N CB 1.808 40.477 38.487 0.302 0.000 1.548 33 N HN 0.084 nan 8.380 nan 0.000 0.473 34 I N 2.357 123.047 120.570 0.201 0.000 2.354 34 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 34 I C -1.164 175.050 176.117 0.162 0.000 1.007 34 I CA -0.714 60.634 61.300 0.080 0.000 1.167 34 I CB 0.200 38.211 38.000 0.019 0.000 1.320 34 I HN 0.491 nan 8.210 nan 0.000 0.458 35 Y N 5.975 126.305 120.300 0.050 0.000 2.544 35 Y HA 0.728 5.277 4.550 -0.002 0.000 0.342 35 Y C -3.144 172.795 175.900 0.065 0.000 1.062 35 Y CA -3.106 55.031 58.100 0.062 0.000 1.023 35 Y CB 1.133 39.647 38.460 0.090 0.000 1.308 35 Y HN 0.221 nan 8.280 nan 0.000 0.457 36 P HA 0.281 nan 4.420 nan 0.000 0.276 36 P C -2.666 174.743 177.300 0.182 0.000 1.244 36 P CA -1.320 61.847 63.100 0.112 0.000 0.801 36 P CB 1.411 33.166 31.700 0.092 0.000 1.006 40 T N 3.002 117.547 114.554 -0.015 0.000 2.777 40 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 40 T C 1.838 176.554 174.700 0.026 0.000 1.040 40 T CA 1.902 64.007 62.100 0.008 0.000 1.141 40 T CB -0.429 68.450 68.868 0.018 0.000 0.868 40 T HN 0.526 nan 8.240 nan 0.000 0.444 41 Q N 0.488 120.316 119.800 0.048 0.000 2.084 41 Q HA 0.020 4.359 4.340 -0.002 0.000 0.202 41 Q C 2.409 178.425 176.000 0.026 0.000 0.978 41 Q CA 1.095 56.960 55.803 0.104 0.000 0.844 41 Q CB -0.445 28.402 28.738 0.181 0.000 0.898 41 Q HN 0.460 nan 8.270 nan 0.000 0.426 42 L N 0.565 121.780 121.223 -0.015 0.000 2.017 42 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 42 L C 2.217 179.066 176.870 -0.035 0.000 1.073 42 L CA 1.390 56.204 54.840 -0.044 0.000 0.745 42 L CB -0.404 41.615 42.059 -0.067 0.000 0.894 42 L HN 0.237 nan 8.230 nan 0.000 0.432 43 E N -0.627 119.558 120.200 -0.026 0.000 2.077 43 E HA -0.279 4.070 4.350 -0.002 0.000 0.193 43 E C 2.258 178.852 176.600 -0.011 0.000 0.989 43 E CA 1.481 57.869 56.400 -0.020 0.000 0.800 43 E CB -0.172 29.518 29.700 -0.016 0.000 0.746 43 E HN 0.311 nan 8.360 nan 0.000 0.452 44 Q N 0.242 120.044 119.800 0.003 0.000 2.226 44 Q HA -0.086 4.252 4.340 -0.002 0.000 0.204 44 Q C 1.885 177.886 176.000 0.000 0.000 0.975 44 Q CA 1.278 57.090 55.803 0.013 0.000 0.866 44 Q CB -0.226 28.539 28.738 0.044 0.000 0.915 44 Q HN 0.453 nan 8.270 nan 0.000 0.440 45 A N -1.270 121.539 122.820 -0.017 0.000 2.251 45 A HA 0.516 4.835 4.320 -0.002 0.000 0.209 45 A C 1.756 179.320 177.584 -0.034 0.000 1.187 45 A CA 0.819 52.833 52.037 -0.038 0.000 0.823 45 A CB -0.516 18.440 19.000 -0.072 0.000 0.846 45 A HN 1.428 nan 8.150 nan 0.000 0.486 46 G N -1.095 107.688 108.800 -0.027 0.000 2.137 46 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.237 46 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.237 46 G C 0.074 174.956 174.900 -0.030 0.000 1.002 46 G CA 0.105 45.189 45.100 -0.027 0.000 0.702 46 G HN 0.748 nan 8.290 nan 0.000 0.515 47 V N 1.537 121.430 119.914 -0.036 0.000 2.546 47 V HA 0.651 4.770 4.120 -0.002 0.000 0.284 47 V C 1.023 177.090 176.094 -0.045 0.000 1.050 47 V CA 0.386 62.662 62.300 -0.041 0.000 0.981 47 V CB 1.516 33.306 31.823 -0.054 0.000 0.990 47 V HN 0.753 nan 8.190 nan 0.000 0.474 48 T N 3.305 117.833 114.554 -0.044 0.000 2.771 48 T HA 0.761 5.110 4.350 -0.002 0.000 0.281 48 T C -0.657 174.000 174.700 -0.071 0.000 0.982 48 T CA -0.480 61.590 62.100 -0.050 0.000 0.978 48 T CB 0.801 69.644 68.868 -0.041 0.000 0.930 48 T HN 0.351 nan 8.240 nan 0.000 0.447 49 I N 2.313 122.831 120.570 -0.087 0.000 2.441 49 I HA 0.468 4.636 4.170 -0.002 0.000 0.295 49 I C 0.272 176.302 176.117 -0.144 0.000 0.994 49 I CA -0.855 60.373 61.300 -0.120 0.000 1.144 49 I CB 1.896 39.832 38.000 -0.107 0.000 1.314 49 I HN 0.645 nan 8.210 nan 0.000 0.445 50 E N 4.154 124.215 120.200 -0.233 0.000 2.227 50 E HA 0.322 4.671 4.350 -0.002 0.000 0.268 50 E C -1.087 175.387 176.600 -0.210 0.000 0.907 50 E CA -0.818 55.386 56.400 -0.326 0.000 0.786 50 E CB 2.616 31.831 29.700 -0.809 0.000 1.191 50 E HN 0.507 nan 8.360 nan 0.000 0.411 51 E N 1.195 121.361 120.200 -0.058 0.000 2.283 51 E HA 0.452 4.800 4.350 -0.002 0.000 0.278 51 E C -0.079 176.590 176.600 0.115 0.000 1.027 51 E CA 0.006 56.414 56.400 0.014 0.000 0.843 51 E CB 0.821 30.539 29.700 0.031 0.000 1.062 51 E HN 0.702 nan 8.360 nan 0.000 0.401 52 G N 2.538 111.331 108.800 -0.012 0.000 2.712 52 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.683 52 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.683 52 G C -1.392 173.385 174.900 -0.205 0.000 1.320 52 G CA -0.568 44.505 45.100 -0.044 0.000 0.847 52 G HN 0.476 nan 8.290 nan 0.000 0.553 53 Y N 0.163 120.512 120.300 0.081 0.000 2.854 53 Y HA 0.621 5.169 4.550 -0.002 0.000 0.330 53 Y C 0.840 176.669 175.900 -0.118 0.000 1.037 53 Y CA -0.569 57.561 58.100 0.050 0.000 1.263 53 Y CB 0.807 39.304 38.460 0.061 0.000 1.120 53 Y HN 0.504 nan 8.280 nan 0.000 0.532 54 L N 2.759 123.778 121.223 -0.340 0.000 2.346 54 L HA 0.428 4.767 4.340 -0.002 0.000 0.274 54 L C 1.178 177.792 176.870 -0.426 0.000 1.007 54 L CA -0.794 53.764 54.840 -0.470 0.000 0.818 54 L CB 2.197 43.815 42.059 -0.735 0.000 1.284 54 L HN 0.501 nan 8.230 nan 0.000 0.424 55 I N 1.691 122.061 120.570 -0.333 0.000 2.194 55 I HA -0.320 3.848 4.170 -0.002 0.000 0.246 55 I C 2.517 178.383 176.117 -0.419 0.000 1.093 55 I CA 1.748 62.769 61.300 -0.465 0.000 1.355 55 I CB -0.135 37.506 38.000 -0.598 0.000 1.046 55 I HN 0.874 nan 8.210 nan 0.000 0.413 56 A N -0.031 122.604 122.820 -0.307 0.000 2.024 56 A HA -0.251 4.067 4.320 -0.002 0.000 0.220 56 A C 1.979 179.552 177.584 -0.018 0.000 1.164 56 A CA 1.615 53.561 52.037 -0.152 0.000 0.643 56 A CB -1.223 17.731 19.000 -0.075 0.000 0.806 56 A HN 0.573 nan 8.150 nan 0.000 0.451 57 H N -1.029 117.965 119.070 -0.127 0.000 2.521 57 H HA 0.109 4.664 4.556 -0.002 0.000 0.286 57 H C 0.854 176.006 175.328 -0.293 0.000 1.034 57 H CA 0.570 56.534 56.048 -0.140 0.000 1.278 57 H CB -0.027 29.688 29.762 -0.078 0.000 1.386 57 H HN 0.379 nan 8.280 nan 0.000 0.567 58 L N 1.037 122.178 121.223 -0.137 0.000 2.791 58 L HA 0.155 4.494 4.340 -0.002 0.000 0.239 58 L C -0.313 176.563 176.870 0.011 0.000 1.203 58 L CA 0.135 54.904 54.840 -0.118 0.000 1.002 58 L CB 0.297 42.354 42.059 -0.003 0.000 1.295 58 L HN 0.196 nan 8.230 nan 0.000 0.504 59 Q N 1.666 121.467 119.800 0.003 0.000 2.320 59 Q HA 0.381 4.720 4.340 -0.002 0.000 0.268 59 Q C -2.209 173.824 176.000 0.055 0.000 1.023 59 Q CA -1.834 53.994 55.803 0.041 0.000 0.744 59 Q CB 2.236 30.975 28.738 0.003 0.000 1.246 59 Q HN -0.017 nan 8.270 nan 0.000 0.462 60 P HA 0.128 nan 4.420 nan 0.000 0.272 60 P C -0.808 176.557 177.300 0.109 0.000 1.240 60 P CA -0.402 62.752 63.100 0.091 0.000 0.791 60 P CB 0.613 32.367 31.700 0.090 0.000 0.978 61 A N 3.123 125.998 122.820 0.093 0.000 2.522 61 A HA 0.316 4.634 4.320 -0.002 0.000 0.256 61 A C -1.600 176.006 177.584 0.036 0.000 1.086 61 A CA -0.735 51.339 52.037 0.062 0.000 0.763 61 A CB -1.274 17.755 19.000 0.049 0.000 1.024 61 A HN 0.455 nan 8.150 nan 0.000 0.502 62 P HA 0.196 nan 4.420 nan 0.000 0.276 62 P C -0.224 176.993 177.300 -0.138 0.000 1.261 62 P CA -0.399 62.508 63.100 -0.322 0.000 0.800 62 P CB 0.808 32.143 31.700 -0.609 0.000 1.066 63 D N -0.776 119.552 120.400 -0.120 0.000 2.234 63 D HA 0.037 4.676 4.640 -0.002 0.000 0.205 63 D C 0.491 176.750 176.300 -0.068 0.000 0.962 63 D CA 1.320 55.288 54.000 -0.053 0.000 0.855 63 D CB 0.150 40.940 40.800 -0.017 0.000 0.951 63 D HN 0.127 nan 8.370 nan 0.000 0.500 64 L N 0.089 121.251 121.223 -0.102 0.000 2.513 64 L HA 0.288 4.627 4.340 -0.002 0.000 0.261 64 L C -1.644 175.186 176.870 -0.068 0.000 0.945 64 L CA -0.726 54.070 54.840 -0.073 0.000 0.848 64 L CB 2.434 44.452 42.059 -0.069 0.000 1.334 64 L HN -0.357 nan 8.230 nan 0.000 0.407 65 V N 4.836 124.754 119.914 0.006 0.000 2.370 65 V HA 0.547 4.666 4.120 -0.002 0.000 0.283 65 V C -0.409 175.723 176.094 0.064 0.000 1.023 65 V CA -0.705 61.633 62.300 0.063 0.000 0.857 65 V CB 1.630 33.533 31.823 0.134 0.000 0.985 65 V HN 0.511 nan 8.190 nan 0.000 0.443 66 V N 5.958 125.869 119.914 -0.005 0.000 2.350 66 V HA 0.379 4.498 4.120 -0.002 0.000 0.276 66 V C -0.044 176.112 176.094 0.103 0.000 1.028 66 V CA -0.494 61.797 62.300 -0.015 0.000 0.860 66 V CB 1.622 33.282 31.823 -0.272 0.000 0.990 66 V HN 0.623 nan 8.190 nan 0.000 0.453 67 V N 4.648 124.695 119.914 0.221 0.000 2.370 67 V HA 0.610 4.728 4.120 -0.002 0.000 0.283 67 V C 0.963 177.170 176.094 0.188 0.000 1.023 67 V CA -0.334 62.123 62.300 0.263 0.000 0.857 67 V CB 1.342 33.440 31.823 0.458 0.000 0.985 67 V HN 0.921 nan 8.190 nan 0.000 0.443 68 G N 2.368 111.263 108.800 0.158 0.000 2.634 68 G HA2 0.055 4.014 3.960 -0.002 0.000 0.255 68 G HA3 0.055 4.014 3.960 -0.002 0.000 0.255 68 G C 0.893 175.839 174.900 0.076 0.000 1.205 68 G CA -0.269 44.903 45.100 0.120 0.000 0.884 68 G HN 0.710 nan 8.290 nan 0.000 0.549 69 N N -0.010 118.711 118.700 0.034 0.000 2.289 69 N HA -0.069 4.669 4.740 -0.002 0.000 0.184 69 N C 1.357 176.861 175.510 -0.011 0.000 1.016 69 N CA 0.705 53.752 53.050 -0.004 0.000 0.872 69 N CB -0.036 38.431 38.487 -0.034 0.000 0.973 69 N HN 0.568 nan 8.380 nan 0.000 0.433 73 R N 0.415 120.523 120.500 -0.655 0.000 2.734 73 R HA 0.425 4.763 4.340 -0.002 0.000 0.266 73 R C 0.519 176.684 176.300 -0.224 0.000 1.044 73 R CA 1.428 57.276 56.100 -0.419 0.000 1.128 73 R CB 0.358 30.482 30.300 -0.293 0.000 1.010 73 R HN 0.975 nan 8.270 nan 0.000 0.461 77 V N 1.951 121.882 119.914 0.029 0.000 2.427 77 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 77 V C 2.002 178.159 176.094 0.106 0.000 1.051 77 V CA 1.292 63.630 62.300 0.065 0.000 1.048 77 V CB -0.274 31.605 31.823 0.093 0.000 0.666 77 V HN 0.170 nan 8.190 nan 0.000 0.456 78 I N -0.083 120.511 120.570 0.040 0.000 2.286 78 I HA -0.076 4.093 4.170 -0.002 0.000 0.245 78 I C 2.558 178.680 176.117 0.008 0.000 1.104 78 I CA 1.276 62.581 61.300 0.008 0.000 1.397 78 I CB -1.355 36.572 38.000 -0.122 0.000 1.072 78 I HN 0.371 nan 8.210 nan 0.000 0.417 79 E N 0.104 120.310 120.200 0.010 0.000 2.106 79 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 79 E C 1.008 177.646 176.600 0.064 0.000 0.984 79 E CA 0.498 56.909 56.400 0.019 0.000 0.806 79 E CB -0.545 29.163 29.700 0.013 0.000 0.750 79 E HN 0.458 nan 8.360 nan 0.000 0.458 83 D N 0.859 121.210 120.400 -0.083 0.000 2.117 83 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 83 D C 1.918 178.129 176.300 -0.149 0.000 0.987 83 D CA 2.332 56.273 54.000 -0.098 0.000 0.829 83 D CB -0.062 40.675 40.800 -0.105 0.000 0.961 83 D HN 0.483 nan 8.370 nan 0.000 0.460 84 T N -3.185 111.209 114.554 -0.267 0.000 3.129 84 T HA 0.279 4.627 4.350 -0.002 0.000 0.251 84 T C 1.560 176.172 174.700 -0.146 0.000 1.117 84 T CA 0.671 62.606 62.100 -0.276 0.000 1.034 84 T CB 0.182 68.737 68.868 -0.521 0.000 0.968 84 T HN 0.210 nan 8.240 nan 0.000 0.526 85 G N 1.527 110.277 108.800 -0.084 0.000 2.176 85 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.252 85 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.252 85 G C -0.037 174.855 174.900 -0.013 0.000 1.024 85 G CA 0.157 45.242 45.100 -0.025 0.000 0.755 85 G HN 0.663 nan 8.290 nan 0.000 0.507 86 L N -0.370 120.852 121.223 -0.002 0.000 2.483 86 L HA 0.259 4.597 4.340 -0.002 0.000 0.275 86 L C 1.564 178.471 176.870 0.062 0.000 1.220 86 L CA -0.266 54.588 54.840 0.024 0.000 0.833 86 L CB 0.315 42.397 42.059 0.039 0.000 1.102 86 L HN 0.207 nan 8.230 nan 0.000 0.490 87 R N 1.972 122.462 120.500 -0.016 0.000 2.438 87 R HA 0.340 4.679 4.340 -0.002 0.000 0.287 87 R C -1.198 175.074 176.300 -0.047 0.000 1.077 87 R CA -0.151 55.879 56.100 -0.116 0.000 1.034 87 R CB 0.580 30.814 30.300 -0.110 0.000 0.993 87 R HN 0.471 nan 8.270 nan 0.000 0.459 88 Y N -1.955 118.238 120.300 -0.178 0.000 2.588 88 Y HA 0.718 5.267 4.550 -0.002 0.000 0.343 88 Y C -0.471 175.295 175.900 -0.224 0.000 1.065 88 Y CA -1.082 56.891 58.100 -0.212 0.000 1.038 88 Y CB 2.046 40.311 38.460 -0.325 0.000 1.297 88 Y HN 0.467 nan 8.280 nan 0.000 0.467 89 T N 0.747 115.373 114.554 0.120 0.000 2.802 89 T HA 0.511 4.860 4.350 -0.002 0.000 0.311 89 T C -1.029 173.969 174.700 0.497 0.000 1.405 89 T CA -0.390 61.867 62.100 0.262 0.000 1.016 89 T CB 1.115 70.079 68.868 0.159 0.000 1.352 89 T HN 1.159 nan 8.240 nan 0.000 0.498 90 S N 0.774 116.748 115.700 0.457 0.000 2.632 90 S HA 0.494 4.962 4.470 -0.002 0.000 0.267 90 S C 1.718 176.427 174.600 0.182 0.000 1.276 90 S CA 0.088 58.421 58.200 0.222 0.000 0.998 90 S CB 0.803 64.018 63.200 0.025 0.000 0.953 90 S HN 1.077 nan 8.310 nan 0.000 0.547 91 G N 1.250 110.158 108.800 0.180 0.000 2.459 91 G HA2 -0.100 3.858 3.960 -0.002 0.000 0.217 91 G HA3 -0.100 3.858 3.960 -0.002 0.000 0.217 91 G C -1.093 173.983 174.900 0.294 0.000 1.183 91 G CA 0.788 46.061 45.100 0.288 0.000 0.776 91 G HN 0.656 nan 8.290 nan 0.000 0.552 92 P HA -0.049 nan 4.420 nan 0.000 0.218 92 P C 1.780 178.967 177.300 -0.189 0.000 1.149 92 P CA 1.325 64.401 63.100 -0.040 0.000 0.817 92 P CB 0.006 31.414 31.700 -0.488 0.000 0.785 93 Q N -1.395 118.251 119.800 -0.256 0.000 2.079 93 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 93 Q C 1.957 178.010 176.000 0.088 0.000 0.974 93 Q CA 1.161 56.955 55.803 -0.015 0.000 0.840 93 Q CB -0.642 28.178 28.738 0.138 0.000 0.898 93 Q HN 0.093 nan 8.270 nan 0.000 0.430 94 F N 0.873 120.822 119.950 -0.002 0.000 2.095 94 F HA -0.254 4.271 4.527 -0.002 0.000 0.298 94 F C 1.806 177.588 175.800 -0.029 0.000 1.104 94 F CA 1.398 59.393 58.000 -0.008 0.000 1.232 94 F CB -0.420 38.580 39.000 -0.000 0.000 0.987 94 F HN 0.238 nan 8.300 nan 0.000 0.475 95 L N -0.120 121.096 121.223 -0.012 0.000 2.056 95 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 95 L C 2.407 179.140 176.870 -0.227 0.000 1.078 95 L CA 2.104 56.841 54.840 -0.171 0.000 0.749 95 L CB -1.158 40.910 42.059 0.014 0.000 0.901 95 L HN 0.125 nan 8.230 nan 0.000 0.433 96 S N -0.491 115.165 115.700 -0.073 0.000 2.368 96 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 96 S C 1.788 176.319 174.600 -0.114 0.000 1.030 96 S CA 1.585 59.758 58.200 -0.045 0.000 0.999 96 S CB -0.278 62.987 63.200 0.108 0.000 0.844 96 S HN 0.564 nan 8.310 nan 0.000 0.459 97 E N 0.466 120.585 120.200 -0.135 0.000 2.076 97 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 97 E C 2.292 178.756 176.600 -0.227 0.000 0.979 97 E CA 0.631 56.944 56.400 -0.146 0.000 0.807 97 E CB 0.002 29.642 29.700 -0.100 0.000 0.761 97 E HN 0.345 nan 8.360 nan 0.000 0.454 98 Q N -0.151 119.415 119.800 -0.390 0.000 2.212 98 Q HA 0.001 4.339 4.340 -0.002 0.000 0.199 98 Q C 1.975 177.769 176.000 -0.342 0.000 0.950 98 Q CA 0.868 56.422 55.803 -0.414 0.000 0.863 98 Q CB 0.872 29.150 28.738 -0.766 0.000 0.944 98 Q HN 0.190 nan 8.270 nan 0.000 0.465 99 V N -0.517 119.164 119.914 -0.390 0.000 3.029 99 V HA 0.002 4.121 4.120 -0.002 0.000 0.230 99 V C 2.045 177.897 176.094 -0.403 0.000 1.254 99 V CA 0.280 62.331 62.300 -0.414 0.000 1.276 99 V CB -0.158 31.312 31.823 -0.589 0.000 1.080 99 V HN 0.088 nan 8.190 nan 0.000 0.495 100 L N 0.360 121.337 121.223 -0.410 0.000 2.109 100 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 100 L C 2.587 179.360 176.870 -0.162 0.000 1.086 100 L CA 1.568 56.218 54.840 -0.316 0.000 0.760 100 L CB -0.650 41.236 42.059 -0.288 0.000 0.910 100 L HN 0.399 nan 8.230 nan 0.000 0.437 101 Q N 1.284 121.001 119.800 -0.137 0.000 2.173 101 Q HA -0.234 4.104 4.340 -0.002 0.000 0.208 101 Q C 2.154 178.107 176.000 -0.078 0.000 0.989 101 Q CA 2.503 58.253 55.803 -0.088 0.000 0.872 101 Q CB -0.335 28.353 28.738 -0.084 0.000 0.909 101 Q HN 0.557 nan 8.270 nan 0.000 0.420 102 S N -1.174 114.470 115.700 -0.093 0.000 2.575 102 S HA 0.218 4.687 4.470 -0.002 0.000 0.215 102 S C 0.433 174.993 174.600 -0.068 0.000 0.966 102 S CA -0.529 57.624 58.200 -0.078 0.000 0.911 102 S CB 0.268 63.417 63.200 -0.085 0.000 0.780 102 S HN 0.084 nan 8.310 nan 0.000 0.514 103 R N 1.167 121.634 120.500 -0.054 0.000 2.720 103 R HA 0.340 4.679 4.340 -0.002 0.000 0.272 103 R C -0.796 175.531 176.300 0.045 0.000 0.991 103 R CA -0.657 55.439 56.100 -0.008 0.000 1.010 103 R CB 0.428 30.766 30.300 0.064 0.000 1.141 103 R HN 0.507 nan 8.270 nan 0.000 0.494 104 H N 0.779 119.815 119.070 -0.056 0.000 2.934 104 H HA 0.237 4.792 4.556 -0.002 0.000 0.273 104 H C -0.584 174.850 175.328 0.176 0.000 1.121 104 H CA -0.356 55.722 56.048 0.050 0.000 1.451 104 H CB 0.396 30.200 29.762 0.070 0.000 1.469 104 H HN 0.066 nan 8.280 nan 0.000 0.476 105 V N 7.340 127.402 119.914 0.248 0.000 2.465 105 V HA 0.127 4.246 4.120 -0.002 0.000 0.279 105 V C 0.139 176.410 176.094 0.295 0.000 1.045 105 V CA -0.487 61.972 62.300 0.265 0.000 0.938 105 V CB 1.009 32.899 31.823 0.112 0.000 0.986 105 V HN 0.645 nan 8.190 nan 0.000 0.467 106 I N 4.555 125.302 120.570 0.295 0.000 2.354 106 I HA 0.636 4.805 4.170 -0.002 0.000 0.286 106 I C 0.374 176.588 176.117 0.162 0.000 1.007 106 I CA 0.041 61.472 61.300 0.219 0.000 1.167 106 I CB 1.485 39.591 38.000 0.176 0.000 1.320 106 I HN 0.647 nan 8.210 nan 0.000 0.458 107 A N 6.085 128.989 122.820 0.140 0.000 2.317 107 A HA 0.867 5.186 4.320 -0.002 0.000 0.327 107 A C -0.636 177.013 177.584 0.107 0.000 1.178 107 A CA -0.581 51.539 52.037 0.138 0.000 0.817 107 A CB 1.155 20.258 19.000 0.171 0.000 1.189 107 A HN 0.424 nan 8.150 nan 0.000 0.489 108 V N 1.929 121.905 119.914 0.104 0.000 2.378 108 V HA 0.664 4.783 4.120 -0.002 0.000 0.288 108 V C 0.481 176.613 176.094 0.063 0.000 1.016 108 V CA -0.136 62.209 62.300 0.073 0.000 0.840 108 V CB 0.955 32.828 31.823 0.082 0.000 0.994 108 V HN 1.210 nan 8.190 nan 0.000 0.431 109 A N 3.530 126.341 122.820 -0.015 0.000 2.313 109 A HA 1.081 5.399 4.320 -0.002 0.000 0.323 109 A C 0.209 177.726 177.584 -0.111 0.000 1.133 109 A CA -0.158 51.820 52.037 -0.097 0.000 0.847 109 A CB 1.909 20.677 19.000 -0.386 0.000 1.308 109 A HN 1.715 nan 8.150 nan 0.000 0.475 110 G N -1.656 107.169 108.800 0.043 0.000 2.358 110 G HA2 0.455 4.413 3.960 -0.002 0.000 0.303 110 G HA3 0.455 4.413 3.960 -0.002 0.000 0.303 110 G C 0.136 175.304 174.900 0.447 0.000 1.537 110 G CA 0.553 45.837 45.100 0.306 0.000 0.928 110 G HN 1.500 nan 8.290 nan 0.000 0.656 111 T N -2.353 112.473 114.554 0.452 0.000 3.043 111 T HA 0.252 4.601 4.350 -0.002 0.000 0.263 111 T C 0.717 175.500 174.700 0.137 0.000 1.094 111 T CA 1.353 63.625 62.100 0.288 0.000 1.127 111 T CB -0.029 69.013 68.868 0.289 0.000 0.905 111 T HN 0.646 nan 8.240 nan 0.000 0.490 112 H N -1.018 118.196 119.070 0.240 0.000 2.851 112 H HA 0.580 5.135 4.556 -0.002 0.000 0.372 112 H C 0.922 176.460 175.328 0.349 0.000 1.158 112 H CA -0.458 55.724 56.048 0.224 0.000 1.159 112 H CB 1.566 31.352 29.762 0.041 0.000 1.757 112 H HN 0.179 nan 8.280 nan 0.000 0.546 113 G N 1.588 110.692 108.800 0.506 0.000 2.203 113 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.263 113 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.263 113 G C 1.054 176.140 174.900 0.310 0.000 1.012 113 G CA 0.825 46.230 45.100 0.510 0.000 0.749 113 G HN 0.660 nan 8.290 nan 0.000 0.512 114 K N -0.884 119.695 120.400 0.297 0.000 2.063 114 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 114 K C 2.583 179.298 176.600 0.191 0.000 1.048 114 K CA 1.835 58.255 56.287 0.222 0.000 0.928 114 K CB -0.238 32.395 32.500 0.222 0.000 0.713 114 K HN 0.391 nan 8.250 nan 0.000 0.442 115 T N 0.552 115.249 114.554 0.237 0.000 2.904 115 T HA -0.075 4.273 4.350 -0.002 0.000 0.267 115 T C 1.838 176.628 174.700 0.150 0.000 1.059 115 T CA 1.390 63.582 62.100 0.153 0.000 1.137 115 T CB -0.210 68.692 68.868 0.056 0.000 0.879 115 T HN 0.261 nan 8.240 nan 0.000 0.467 116 T N 1.958 116.639 114.554 0.212 0.000 2.652 116 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 116 T C 2.277 176.997 174.700 0.033 0.000 1.039 116 T CA 1.771 63.953 62.100 0.137 0.000 1.153 116 T CB -0.713 68.213 68.868 0.096 0.000 0.863 116 T HN 0.385 nan 8.240 nan 0.000 0.428 117 T N 2.043 116.613 114.554 0.028 0.000 2.777 117 T HA -0.122 4.226 4.350 -0.002 0.000 0.266 117 T C 2.505 177.206 174.700 0.000 0.000 1.040 117 T CA 1.837 63.932 62.100 -0.008 0.000 1.141 117 T CB -0.726 68.148 68.868 0.010 0.000 0.868 117 T HN 0.708 nan 8.240 nan 0.000 0.444 118 T N 1.232 115.806 114.554 0.034 0.000 2.867 118 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 118 T C 1.505 176.200 174.700 -0.008 0.000 1.057 118 T CA 1.188 63.303 62.100 0.026 0.000 1.136 118 T CB -1.083 67.817 68.868 0.054 0.000 0.874 118 T HN 0.576 nan 8.240 nan 0.000 0.466 122 A N 0.326 123.205 122.820 0.098 0.000 1.933 122 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 122 A C 2.042 179.885 177.584 0.431 0.000 1.175 122 A CA 1.912 54.070 52.037 0.201 0.000 0.628 122 A CB -1.227 17.747 19.000 -0.043 0.000 0.814 122 A HN 0.748 nan 8.150 nan 0.000 0.444 123 W N 0.757 122.135 121.300 0.130 0.000 2.335 123 W HA -0.216 4.443 4.660 -0.002 0.000 0.311 123 W C 1.740 178.404 176.519 0.241 0.000 1.213 123 W CA 1.958 59.408 57.345 0.175 0.000 1.274 123 W CB -0.351 29.184 29.460 0.126 0.000 1.148 123 W HN 0.349 nan 8.180 nan 0.000 0.498 124 I N 0.900 121.567 120.570 0.161 0.000 2.163 124 I HA -0.386 3.783 4.170 -0.002 0.000 0.243 124 I C 2.625 178.750 176.117 0.013 0.000 1.085 124 I CA 1.502 62.820 61.300 0.030 0.000 1.347 124 I CB -0.862 37.151 38.000 0.022 0.000 1.044 124 I HN -0.059 nan 8.210 nan 0.000 0.408 125 L N -0.489 120.748 121.223 0.024 0.000 2.017 125 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 125 L C 2.703 179.499 176.870 -0.123 0.000 1.073 125 L CA 1.400 56.196 54.840 -0.073 0.000 0.745 125 L CB -1.063 40.927 42.059 -0.115 0.000 0.894 125 L HN 0.372 nan 8.230 nan 0.000 0.432 126 H N -1.529 117.551 119.070 0.016 0.000 2.395 126 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 126 H C 2.116 177.367 175.328 -0.128 0.000 1.070 126 H CA 1.694 57.717 56.048 -0.041 0.000 1.356 126 H CB -0.076 29.673 29.762 -0.021 0.000 1.401 126 H HN 0.310 nan 8.280 nan 0.000 0.524 127 Y N 1.480 121.620 120.300 -0.267 0.000 2.207 127 Y HA -0.171 4.378 4.550 -0.002 0.000 0.287 127 Y C 2.400 178.195 175.900 -0.175 0.000 1.156 127 Y CA 1.348 59.241 58.100 -0.344 0.000 1.182 127 Y CB -0.101 38.041 38.460 -0.530 0.000 0.979 127 Y HN 0.107 nan 8.280 nan 0.000 0.521 128 A N -0.728 122.097 122.820 0.008 0.000 2.251 128 A HA 0.349 4.668 4.320 -0.002 0.000 0.209 128 A C 1.818 179.353 177.584 -0.082 0.000 1.187 128 A CA 0.739 52.767 52.037 -0.016 0.000 0.823 128 A CB -1.247 17.756 19.000 0.005 0.000 0.846 128 A HN 0.897 nan 8.150 nan 0.000 0.486 129 G N -0.748 107.985 108.800 -0.112 0.000 2.148 129 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.254 129 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.254 129 G C 0.071 174.911 174.900 -0.100 0.000 0.981 129 G CA 0.311 45.352 45.100 -0.097 0.000 0.670 129 G HN 0.491 nan 8.290 nan 0.000 0.528 130 I N 1.063 121.538 120.570 -0.157 0.000 2.312 130 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 130 I C 0.339 176.272 176.117 -0.306 0.000 1.031 130 I CA -0.420 60.789 61.300 -0.151 0.000 1.293 130 I CB 1.221 39.123 38.000 -0.162 0.000 1.403 130 I HN 0.022 nan 8.210 nan 0.000 0.484 131 D N 6.517 126.846 120.400 -0.119 0.000 2.934 131 D HA 0.228 4.866 4.640 -0.002 0.000 0.237 131 D C 0.367 176.728 176.300 0.101 0.000 1.158 131 D CA -0.126 53.858 54.000 -0.027 0.000 0.971 131 D CB 0.132 40.999 40.800 0.113 0.000 1.123 131 D HN 0.558 nan 8.370 nan 0.000 0.467 132 A N 0.797 123.593 122.820 -0.039 0.000 2.440 132 A HA 0.557 4.876 4.320 -0.002 0.000 0.251 132 A C 1.084 178.887 177.584 0.366 0.000 1.089 132 A CA -0.071 52.085 52.037 0.198 0.000 0.779 132 A CB 0.504 19.583 19.000 0.131 0.000 1.022 132 A HN 0.434 nan 8.150 nan 0.000 0.492 133 G N 0.154 109.039 108.800 0.141 0.000 2.572 133 G HA2 0.581 4.540 3.960 -0.002 0.000 0.261 133 G HA3 0.581 4.540 3.960 -0.002 0.000 0.261 133 G C -0.473 173.996 174.900 -0.719 0.000 1.197 133 G CA -0.057 44.895 45.100 -0.246 0.000 0.870 133 G HN 1.368 nan 8.290 nan 0.000 0.548 134 F N -1.602 117.749 119.950 -0.998 0.000 2.719 134 F HA 0.667 5.193 4.527 -0.002 0.000 0.309 134 F C -1.474 174.086 175.800 -0.401 0.000 1.138 134 F CA -1.650 55.828 58.000 -0.871 0.000 0.943 134 F CB 1.838 40.715 39.000 -0.205 0.000 1.304 134 F HN 0.512 nan 8.300 nan 0.000 0.445 135 L N 4.663 126.007 121.223 0.202 0.000 2.518 135 L HA 0.719 5.058 4.340 -0.002 0.000 0.262 135 L C -1.414 175.653 176.870 0.328 0.000 0.982 135 L CA -0.475 54.573 54.840 0.347 0.000 0.873 135 L CB 1.121 43.412 42.059 0.388 0.000 1.198 135 L HN 0.838 nan 8.230 nan 0.000 0.427 136 I N -0.253 120.496 120.570 0.299 0.000 3.322 136 I HA 0.682 4.851 4.170 -0.002 0.000 0.313 136 I C 0.824 177.013 176.117 0.121 0.000 1.129 136 I CA -0.893 60.521 61.300 0.190 0.000 0.963 136 I CB 1.933 39.992 38.000 0.099 0.000 1.273 136 I HN 0.372 nan 8.210 nan 0.000 0.473 137 G N 0.068 108.883 108.800 0.025 0.000 2.920 137 G HA2 0.563 4.521 3.960 -0.002 0.000 0.208 137 G HA3 0.563 4.521 3.960 -0.002 0.000 0.208 137 G C 0.342 175.030 174.900 -0.352 0.000 1.159 137 G CA 0.430 45.475 45.100 -0.093 0.000 0.784 137 G HN 1.218 nan 8.290 nan 0.000 0.535 138 G N -1.527 107.119 108.800 -0.257 0.000 2.340 138 G HA2 0.538 4.497 3.960 -0.002 0.000 0.299 138 G HA3 0.538 4.497 3.960 -0.002 0.000 0.299 138 G C -1.619 173.220 174.900 -0.102 0.000 1.291 138 G CA 0.142 45.088 45.100 -0.257 0.000 0.841 138 G HN 0.940 nan 8.290 nan 0.000 0.500 139 V N -2.498 117.373 119.914 -0.073 0.000 2.962 139 V HA 0.920 5.039 4.120 -0.002 0.000 0.313 139 V C -2.701 173.279 176.094 -0.190 0.000 1.099 139 V CA -2.462 59.789 62.300 -0.082 0.000 0.971 139 V CB 2.160 34.011 31.823 0.047 0.000 1.028 139 V HN 0.730 nan 8.190 nan 0.000 0.430 140 P HA 0.329 nan 4.420 nan 0.000 0.274 140 P C -0.379 176.638 177.300 -0.471 0.000 1.231 140 P CA -0.291 62.471 63.100 -0.565 0.000 0.790 140 P CB 0.713 31.922 31.700 -0.817 0.000 0.951 141 L N 1.513 122.420 121.223 -0.527 0.000 2.453 141 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 141 L C 0.281 176.917 176.870 -0.390 0.000 1.182 141 L CA -0.240 54.380 54.840 -0.367 0.000 0.858 141 L CB 0.300 42.143 42.059 -0.360 0.000 1.120 141 L HN 0.107 nan 8.230 nan 0.000 0.474 142 V N 3.497 123.312 119.914 -0.166 0.000 2.326 142 V HA 0.211 4.330 4.120 -0.002 0.000 0.281 142 V C 0.348 176.439 176.094 -0.006 0.000 1.015 142 V CA -0.519 61.766 62.300 -0.026 0.000 0.823 142 V CB 1.141 33.061 31.823 0.162 0.000 1.009 142 V HN 0.683 nan 8.190 nan 0.000 0.436 143 N N 1.912 120.602 118.700 -0.017 0.000 2.392 143 N HA 0.007 4.746 4.740 -0.002 0.000 0.177 143 N C 1.103 176.642 175.510 0.049 0.000 1.066 143 N CA 0.427 53.475 53.050 -0.004 0.000 0.895 143 N CB 0.450 38.915 38.487 -0.036 0.000 0.988 143 N HN 0.818 nan 8.380 nan 0.000 0.457 144 T N -1.829 112.789 114.554 0.107 0.000 2.849 144 T HA 0.137 4.486 4.350 -0.002 0.000 0.284 144 T C 1.414 176.165 174.700 0.086 0.000 1.004 144 T CA -0.252 61.916 62.100 0.114 0.000 1.021 144 T CB 1.062 70.033 68.868 0.170 0.000 1.013 144 T HN 0.162 nan 8.240 nan 0.000 0.527 145 T N -2.247 112.347 114.554 0.068 0.000 3.194 145 T HA 0.070 4.419 4.350 -0.002 0.000 0.251 145 T C 0.459 175.189 174.700 0.050 0.000 1.132 145 T CA -0.265 61.865 62.100 0.050 0.000 1.028 145 T CB -0.398 68.492 68.868 0.037 0.000 0.976 145 T HN 0.672 nan 8.240 nan 0.000 0.535 146 D N 3.236 123.676 120.400 0.067 0.000 2.346 146 D HA 0.023 4.661 4.640 -0.002 0.000 0.267 146 D C 1.532 177.865 176.300 0.054 0.000 1.320 146 D CA 0.289 54.322 54.000 0.054 0.000 0.951 146 D CB 1.155 41.992 40.800 0.062 0.000 1.079 146 D HN 0.452 nan 8.370 nan 0.000 0.509 147 T N 1.130 115.704 114.554 0.034 0.000 2.995 147 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 147 T C 1.584 176.295 174.700 0.019 0.000 1.091 147 T CA 0.795 62.912 62.100 0.029 0.000 1.128 147 T CB -0.010 68.870 68.868 0.020 0.000 0.891 147 T HN 0.305 nan 8.240 nan 0.000 0.492 148 N N 1.317 120.022 118.700 0.009 0.000 2.080 148 N HA 0.046 4.785 4.740 -0.002 0.000 0.189 148 N C 1.799 177.284 175.510 -0.042 0.000 1.036 148 N CA 1.124 54.165 53.050 -0.014 0.000 0.846 148 N CB -0.520 37.958 38.487 -0.015 0.000 1.015 148 N HN 0.396 nan 8.380 nan 0.000 0.423 149 L N 0.177 121.405 121.223 0.010 0.000 2.083 149 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 149 L C 2.464 179.427 176.870 0.153 0.000 1.083 149 L CA 1.085 55.974 54.840 0.082 0.000 0.752 149 L CB -0.561 41.622 42.059 0.206 0.000 0.899 149 L HN 0.352 nan 8.230 nan 0.000 0.433 150 Q N -0.645 119.228 119.800 0.121 0.000 2.061 150 Q HA -0.298 4.041 4.340 -0.002 0.000 0.204 150 Q C 2.406 178.435 176.000 0.048 0.000 0.984 150 Q CA 2.302 58.167 55.803 0.103 0.000 0.846 150 Q CB -0.297 28.480 28.738 0.066 0.000 0.902 150 Q HN 0.442 nan 8.270 nan 0.000 0.421 151 Q N 0.080 119.879 119.800 -0.001 0.000 2.083 151 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 151 Q C 2.205 178.151 176.000 -0.089 0.000 0.969 151 Q CA 1.305 57.098 55.803 -0.015 0.000 0.838 151 Q CB -0.591 28.150 28.738 0.005 0.000 0.900 151 Q HN 0.460 nan 8.270 nan 0.000 0.436 152 V N 0.059 119.793 119.914 -0.300 0.000 2.332 152 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 152 V C 1.780 177.512 176.094 -0.603 0.000 1.055 152 V CA 1.973 63.795 62.300 -0.796 0.000 1.038 152 V CB -0.663 30.341 31.823 -1.365 0.000 0.651 152 V HN 0.618 nan 8.190 nan 0.000 0.450 153 F N -0.148 119.782 119.950 -0.033 0.000 2.660 153 F HA 0.467 4.993 4.527 -0.002 0.000 0.297 153 F C 1.765 177.572 175.800 0.012 0.000 1.132 153 F CA 0.058 58.092 58.000 0.056 0.000 1.372 153 F CB -0.818 38.208 39.000 0.043 0.000 1.003 153 F HN 0.026 nan 8.300 nan 0.000 0.524 154 A N -1.043 121.813 122.820 0.059 0.000 2.015 154 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 154 A C 0.782 178.144 177.584 -0.371 0.000 1.163 154 A CA 1.126 53.059 52.037 -0.173 0.000 0.646 154 A CB -0.434 18.392 19.000 -0.289 0.000 0.806 154 A HN 0.330 nan 8.150 nan 0.000 0.448 155 H N -1.912 117.253 119.070 0.158 0.000 2.928 155 H HA 0.290 4.844 4.556 -0.002 0.000 0.371 155 H C 0.259 175.756 175.328 0.282 0.000 1.186 155 H CA 0.053 56.197 56.048 0.160 0.000 1.134 155 H CB 1.377 31.202 29.762 0.105 0.000 1.824 155 H HN 0.240 nan 8.280 nan 0.000 0.554 156 S N 0.075 115.994 115.700 0.365 0.000 2.701 156 S HA 0.048 4.517 4.470 -0.002 0.000 0.220 156 S C 0.450 175.324 174.600 0.456 0.000 0.954 156 S CA -0.198 58.231 58.200 0.382 0.000 0.936 156 S CB -0.426 62.892 63.200 0.197 0.000 0.777 156 S HN 0.542 nan 8.310 nan 0.000 0.518 157 S N -0.086 115.817 115.700 0.338 0.000 2.549 157 S HA 0.746 5.214 4.470 -0.002 0.000 0.280 157 S C -1.298 173.218 174.600 -0.140 0.000 1.109 157 S CA -0.814 57.445 58.200 0.098 0.000 0.905 157 S CB 1.634 64.867 63.200 0.055 0.000 1.081 157 S HN 0.445 nan 8.310 nan 0.000 0.477 158 Y N 2.009 121.906 120.300 -0.671 0.000 2.376 158 Y HA 0.430 4.979 4.550 -0.002 0.000 0.321 158 Y C -0.090 175.542 175.900 -0.448 0.000 1.189 158 Y CA -1.054 56.617 58.100 -0.716 0.000 1.069 158 Y CB 1.278 38.903 38.460 -1.390 0.000 1.292 158 Y HN 0.710 nan 8.280 nan 0.000 0.430 159 L N 4.882 125.689 121.223 -0.692 0.000 2.072 159 L HA 0.439 4.778 4.340 -0.002 0.000 0.205 159 L C 1.090 177.753 176.870 -0.345 0.000 1.079 159 L CA 2.326 56.958 54.840 -0.346 0.000 0.752 159 L CB -0.892 40.986 42.059 -0.301 0.000 0.906 159 L HN 1.135 nan 8.230 nan 0.000 0.436 160 G N -1.104 107.238 108.800 -0.763 0.000 2.796 160 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.226 160 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.226 160 G C -0.111 174.703 174.900 -0.143 0.000 1.381 160 G CA -0.117 44.814 45.100 -0.281 0.000 0.867 160 G HN 0.694 nan 8.290 nan 0.000 0.552 161 T N -0.961 113.576 114.554 -0.029 0.000 2.929 161 T HA 0.685 5.034 4.350 -0.002 0.000 0.284 161 T C -0.090 174.590 174.700 -0.033 0.000 1.014 161 T CA -0.661 61.417 62.100 -0.036 0.000 1.051 161 T CB 2.167 71.025 68.868 -0.017 0.000 1.028 161 T HN 0.674 nan 8.240 nan 0.000 0.485 162 E N 1.177 121.346 120.200 -0.052 0.000 2.390 162 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 162 E C 0.220 176.777 176.600 -0.072 0.000 1.076 162 E CA -0.470 55.892 56.400 -0.064 0.000 0.905 162 E CB 0.716 30.377 29.700 -0.065 0.000 0.984 162 E HN 0.648 nan 8.360 nan 0.000 0.427 163 K N 1.904 122.246 120.400 -0.098 0.000 2.550 163 K HA -0.138 4.180 4.320 -0.002 0.000 0.280 163 K C -0.111 176.451 176.600 -0.064 0.000 0.987 163 K CA 0.231 56.457 56.287 -0.102 0.000 1.048 163 K CB 0.382 32.815 32.500 -0.112 0.000 0.879 163 K HN 0.314 nan 8.250 nan 0.000 0.491 164 D N 3.280 123.650 120.400 -0.050 0.000 2.336 164 D HA 0.046 4.684 4.640 -0.002 0.000 0.249 164 D C 0.712 176.994 176.300 -0.031 0.000 1.213 164 D CA 0.410 54.389 54.000 -0.035 0.000 0.870 164 D CB 1.012 41.797 40.800 -0.025 0.000 1.076 164 D HN 0.731 nan 8.370 nan 0.000 0.483 165 D N 1.900 122.282 120.400 -0.030 0.000 2.263 165 D HA -0.154 4.485 4.640 -0.002 0.000 0.208 165 D C 1.641 177.930 176.300 -0.020 0.000 0.971 165 D CA 1.776 55.760 54.000 -0.026 0.000 0.867 165 D CB 0.110 40.894 40.800 -0.027 0.000 0.929 165 D HN 0.461 nan 8.370 nan 0.000 0.492 166 S N -1.802 113.887 115.700 -0.018 0.000 2.731 166 S HA 0.126 4.595 4.470 -0.002 0.000 0.244 166 S C 0.479 175.072 174.600 -0.011 0.000 1.084 166 S CA 0.305 58.496 58.200 -0.014 0.000 0.877 166 S CB 0.238 63.430 63.200 -0.014 0.000 0.798 166 S HN 0.276 nan 8.310 nan 0.000 0.496 167 D N 2.309 122.702 120.400 -0.012 0.000 2.456 167 D HA 0.360 4.998 4.640 -0.002 0.000 0.219 167 D C 0.023 176.319 176.300 -0.007 0.000 1.126 167 D CA -0.273 53.722 54.000 -0.009 0.000 0.890 167 D CB 0.245 41.039 40.800 -0.008 0.000 1.025 167 D HN 0.039 nan 8.370 nan 0.000 0.511 168 N N 1.186 119.883 118.700 -0.005 0.000 2.520 168 N HA -0.133 4.605 4.740 -0.002 0.000 0.185 168 N C 1.556 177.067 175.510 0.001 0.000 1.068 168 N CA 0.411 53.459 53.050 -0.002 0.000 0.911 168 N CB 0.139 38.625 38.487 -0.000 0.000 0.961 168 N HN 0.430 nan 8.380 nan 0.000 0.446 169 S N -0.890 114.810 115.700 0.000 0.000 2.527 169 S HA 0.060 4.529 4.470 -0.002 0.000 0.222 169 S C 0.774 175.376 174.600 0.003 0.000 0.985 169 S CA -0.230 57.970 58.200 0.001 0.000 0.921 169 S CB -0.050 63.150 63.200 -0.001 0.000 0.772 169 S HN -0.114 nan 8.310 nan 0.000 0.529 170 V N 3.433 123.348 119.914 0.003 0.000 2.432 170 V HA 0.370 4.489 4.120 -0.002 0.000 0.275 170 V C -0.074 176.031 176.094 0.018 0.000 1.043 170 V CA -0.734 61.570 62.300 0.006 0.000 0.925 170 V CB 0.847 32.671 31.823 0.000 0.000 0.985 170 V HN 0.430 nan 8.190 nan 0.000 0.466 171 N N 3.677 122.400 118.700 0.039 0.000 2.609 171 N HA 0.400 5.139 4.740 -0.002 0.000 0.234 171 N C -0.534 175.076 175.510 0.166 0.000 1.001 171 N CA 0.156 53.263 53.050 0.095 0.000 0.926 171 N CB 1.130 39.672 38.487 0.092 0.000 1.130 171 N HN 0.794 nan 8.380 nan 0.000 0.510 172 T N 0.738 115.345 114.554 0.089 0.000 2.681 172 T HA 0.670 5.018 4.350 -0.002 0.000 0.296 172 T C -0.365 174.158 174.700 -0.295 0.000 1.157 172 T CA 0.141 62.270 62.100 0.048 0.000 1.025 172 T CB 0.627 69.512 68.868 0.028 0.000 1.441 172 T HN 0.633 nan 8.240 nan 0.000 0.504 173 G N 1.378 110.025 108.800 -0.255 0.000 2.392 173 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.215 173 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.215 173 G C -0.850 173.761 174.900 -0.481 0.000 1.097 173 G CA -0.105 44.803 45.100 -0.320 0.000 0.840 173 G HN 0.579 nan 8.290 nan 0.000 0.492 174 Y N -1.417 118.936 120.300 0.088 0.000 2.598 174 Y HA 0.834 5.383 4.550 -0.002 0.000 0.340 174 Y C -0.120 175.914 175.900 0.222 0.000 1.038 174 Y CA -1.793 56.382 58.100 0.126 0.000 1.100 174 Y CB 1.954 40.427 38.460 0.023 0.000 1.281 174 Y HN 0.240 nan 8.280 nan 0.000 0.488 175 F N 0.886 120.989 119.950 0.255 0.000 2.630 175 F HA 0.599 5.125 4.527 -0.002 0.000 0.325 175 F C -1.598 174.312 175.800 0.184 0.000 1.184 175 F CA -0.912 57.194 58.000 0.177 0.000 1.011 175 F CB 1.101 40.139 39.000 0.063 0.000 1.268 175 F HN 0.185 nan 8.300 nan 0.000 0.480 176 V N 7.162 127.078 119.914 0.004 0.000 2.439 176 V HA 0.560 4.678 4.120 -0.002 0.000 0.282 176 V C -0.185 176.000 176.094 0.151 0.000 1.039 176 V CA -0.476 61.892 62.300 0.114 0.000 0.913 176 V CB 1.384 33.268 31.823 0.102 0.000 0.983 176 V HN 0.703 nan 8.190 nan 0.000 0.460 177 I N 2.845 123.527 120.570 0.187 0.000 3.006 177 I HA 0.487 4.656 4.170 -0.002 0.000 0.306 177 I C -0.774 175.458 176.117 0.191 0.000 1.250 177 I CA -0.608 60.815 61.300 0.205 0.000 0.996 177 I CB 2.977 41.049 38.000 0.121 0.000 1.261 177 I HN 0.621 nan 8.210 nan 0.000 0.442 178 E N 3.969 124.312 120.200 0.239 0.000 2.197 178 E HA 0.585 4.933 4.350 -0.002 0.000 0.281 178 E C -0.835 175.907 176.600 0.236 0.000 0.995 178 E CA -0.725 55.804 56.400 0.215 0.000 0.808 178 E CB 1.704 31.532 29.700 0.214 0.000 1.093 178 E HN 0.542 nan 8.360 nan 0.000 0.394 179 A N 3.887 126.770 122.820 0.105 0.000 2.252 179 A HA 0.446 4.765 4.320 -0.002 0.000 0.309 179 A C -0.789 176.601 177.584 -0.324 0.000 1.285 179 A CA -0.504 51.416 52.037 -0.196 0.000 0.900 179 A CB 0.083 18.933 19.000 -0.251 0.000 1.157 179 A HN 0.690 nan 8.150 nan 0.000 0.536 180 D N 0.534 120.677 120.400 -0.430 0.000 2.664 180 D HA 0.309 4.947 4.640 -0.002 0.000 0.292 180 D C 0.405 176.572 176.300 -0.222 0.000 1.214 180 D CA -0.348 53.569 54.000 -0.138 0.000 0.932 180 D CB 0.439 41.318 40.800 0.132 0.000 1.420 180 D HN 0.298 nan 8.370 nan 0.000 0.471 181 E N -0.710 119.403 120.200 -0.144 0.000 2.476 181 E HA 0.017 4.365 4.350 -0.002 0.000 0.191 181 E C -0.421 175.941 176.600 -0.397 0.000 1.064 181 E CA -0.011 56.265 56.400 -0.206 0.000 0.866 181 E CB -0.375 29.186 29.700 -0.231 0.000 0.952 181 E HN 0.455 nan 8.360 nan 0.000 0.492 182 Y N 1.125 121.352 120.300 -0.121 0.000 2.458 182 Y HA 0.202 4.751 4.550 -0.002 0.000 0.322 182 Y C 0.854 176.583 175.900 -0.286 0.000 1.259 182 Y CA -0.535 57.455 58.100 -0.183 0.000 1.302 182 Y CB 0.707 39.050 38.460 -0.196 0.000 1.314 182 Y HN -0.102 nan 8.280 nan 0.000 0.509 183 D N -1.493 118.856 120.400 -0.085 0.000 3.090 183 D HA -0.171 4.468 4.640 -0.002 0.000 0.215 183 D C -0.001 176.225 176.300 -0.123 0.000 1.140 183 D CA 0.893 54.785 54.000 -0.180 0.000 0.937 183 D CB -1.557 38.918 40.800 -0.542 0.000 1.108 183 D HN 0.487 nan 8.370 nan 0.000 0.420 184 S N -0.626 115.015 115.700 -0.098 0.000 2.606 184 S HA 0.615 5.084 4.470 -0.002 0.000 0.257 184 S C 0.382 174.897 174.600 -0.141 0.000 1.327 184 S CA 0.109 58.254 58.200 -0.091 0.000 0.984 184 S CB 2.320 65.480 63.200 -0.067 0.000 0.941 184 S HN 0.565 nan 8.310 nan 0.000 0.576 185 A N 0.073 122.720 122.820 -0.289 0.000 2.485 185 A HA 0.676 4.995 4.320 -0.002 0.000 0.292 185 A C 0.428 177.713 177.584 -0.498 0.000 1.147 185 A CA -0.660 51.112 52.037 -0.441 0.000 0.750 185 A CB 0.238 18.745 19.000 -0.823 0.000 1.331 185 A HN 1.291 nan 8.150 nan 0.000 0.419 186 F N -0.679 119.053 119.950 -0.363 0.000 2.269 186 F HA -0.056 4.470 4.527 -0.002 0.000 0.301 186 F C 1.097 176.847 175.800 -0.084 0.000 1.082 186 F CA 1.728 59.638 58.000 -0.150 0.000 1.360 186 F CB -0.640 38.347 39.000 -0.023 0.000 1.041 186 F HN 0.393 nan 8.300 nan 0.000 0.512 187 F N -0.796 118.798 119.950 -0.593 0.000 2.721 187 F HA 0.361 4.887 4.527 -0.002 0.000 0.301 187 F C -0.309 175.423 175.800 -0.113 0.000 1.096 187 F CA -0.698 57.093 58.000 -0.349 0.000 1.308 187 F CB -0.275 38.441 39.000 -0.474 0.000 1.086 187 F HN -0.014 nan 8.300 nan 0.000 0.587 188 D N 1.074 121.208 120.400 -0.443 0.000 2.337 188 D HA 0.172 4.810 4.640 -0.002 0.000 0.238 188 D C -0.105 176.106 176.300 -0.149 0.000 1.331 188 D CA -0.245 53.663 54.000 -0.153 0.000 0.967 188 D CB 0.872 41.650 40.800 -0.037 0.000 1.382 188 D HN 0.141 nan 8.370 nan 0.000 0.549 189 K N 1.618 121.971 120.400 -0.078 0.000 2.505 189 K HA 0.176 4.495 4.320 -0.002 0.000 0.192 189 K C 0.567 177.149 176.600 -0.029 0.000 1.025 189 K CA -0.136 56.121 56.287 -0.051 0.000 1.086 189 K CB 0.466 32.952 32.500 -0.024 0.000 0.840 189 K HN 0.147 nan 8.250 nan 0.000 0.514 190 R N 1.627 122.101 120.500 -0.044 0.000 2.537 190 R HA 0.006 4.345 4.340 -0.002 0.000 0.280 190 R C 0.643 176.935 176.300 -0.014 0.000 1.058 190 R CA 0.001 56.036 56.100 -0.109 0.000 1.057 190 R CB 0.613 30.681 30.300 -0.386 0.000 0.973 190 R HN 0.115 nan 8.270 nan 0.000 0.438 191 S N 1.612 117.323 115.700 0.018 0.000 2.645 191 S HA 0.118 4.587 4.470 -0.002 0.000 0.266 191 S C 0.826 175.424 174.600 -0.004 0.000 1.258 191 S CA -0.716 57.522 58.200 0.063 0.000 0.990 191 S CB 1.396 64.742 63.200 0.243 0.000 0.967 191 S HN 0.572 nan 8.310 nan 0.000 0.556 192 K N -0.291 119.956 120.400 -0.255 0.000 2.209 192 K HA -0.016 4.303 4.320 -0.002 0.000 0.204 192 K C 1.353 177.631 176.600 -0.536 0.000 1.048 192 K CA 1.361 57.232 56.287 -0.693 0.000 0.940 192 K CB -0.489 31.410 32.500 -1.001 0.000 0.729 192 K HN 0.623 nan 8.250 nan 0.000 0.451 193 F N -0.072 119.827 119.950 -0.086 0.000 2.269 193 F HA -0.180 4.346 4.527 -0.002 0.000 0.301 193 F C 2.101 177.921 175.800 0.034 0.000 1.082 193 F CA 0.747 58.765 58.000 0.031 0.000 1.360 193 F CB -0.477 38.589 39.000 0.109 0.000 1.041 193 F HN -0.203 nan 8.300 nan 0.000 0.512 194 V N -1.126 118.862 119.914 0.124 0.000 2.500 194 V HA -0.170 3.949 4.120 -0.002 0.000 0.243 194 V C 2.411 178.472 176.094 -0.054 0.000 1.039 194 V CA 1.347 63.639 62.300 -0.014 0.000 1.053 194 V CB -0.586 31.160 31.823 -0.129 0.000 0.695 194 V HN 0.313 nan 8.190 nan 0.000 0.463 195 H N -0.854 118.174 119.070 -0.070 0.000 2.293 195 H HA -0.069 4.485 4.556 -0.002 0.000 0.300 195 H C 0.434 175.839 175.328 0.129 0.000 1.082 195 H CA 1.201 57.233 56.048 -0.027 0.000 1.308 195 H CB -0.229 29.471 29.762 -0.104 0.000 1.375 195 H HN 0.309 nan 8.280 nan 0.000 0.495 196 Y N 0.939 121.328 120.300 0.149 0.000 2.346 196 Y HA 0.174 4.723 4.550 -0.002 0.000 0.330 196 Y C 1.037 176.975 175.900 0.063 0.000 1.178 196 Y CA -0.431 57.720 58.100 0.085 0.000 1.331 196 Y CB 0.505 39.006 38.460 0.067 0.000 1.253 196 Y HN -0.072 nan 8.280 nan 0.000 0.529 197 R N 3.382 124.002 120.500 0.200 0.000 2.748 197 R HA 0.274 4.612 4.340 -0.002 0.000 0.283 197 R C -2.835 173.501 176.300 0.059 0.000 1.507 197 R CA -1.776 54.384 56.100 0.100 0.000 1.666 197 R CB 0.258 30.589 30.300 0.052 0.000 1.237 197 R HN 0.476 nan 8.270 nan 0.000 0.633 198 P HA 0.183 nan 4.420 nan 0.000 0.271 198 P C 0.270 177.554 177.300 -0.027 0.000 1.218 198 P CA -0.268 62.862 63.100 0.050 0.000 0.780 198 P CB 1.345 33.105 31.700 0.099 0.000 0.901 199 R N 0.161 120.567 120.500 -0.157 0.000 2.210 199 R HA 0.113 4.452 4.340 -0.002 0.000 0.203 199 R C 0.216 176.449 176.300 -0.110 0.000 1.010 199 R CA 0.777 56.712 56.100 -0.275 0.000 1.008 199 R CB 0.238 30.106 30.300 -0.720 0.000 0.923 199 R HN 0.502 nan 8.270 nan 0.000 0.469 200 T N 0.579 115.166 114.554 0.055 0.000 2.840 200 T HA 0.581 4.930 4.350 -0.002 0.000 0.287 200 T C -1.052 173.712 174.700 0.107 0.000 0.991 200 T CA -0.577 61.606 62.100 0.138 0.000 0.964 200 T CB 1.925 70.954 68.868 0.269 0.000 0.954 200 T HN 0.105 nan 8.240 nan 0.000 0.438 201 A N 3.742 126.607 122.820 0.075 0.000 2.343 201 A HA 0.837 5.156 4.320 -0.002 0.000 0.316 201 A C -0.575 177.043 177.584 0.055 0.000 1.104 201 A CA -0.740 51.340 52.037 0.073 0.000 0.768 201 A CB 0.664 19.709 19.000 0.075 0.000 1.213 201 A HN 0.872 nan 8.150 nan 0.000 0.456 202 I N 2.712 123.309 120.570 0.044 0.000 2.336 202 I HA 0.257 4.425 4.170 -0.002 0.000 0.292 202 I C -0.652 175.463 176.117 -0.005 0.000 0.991 202 I CA -0.270 61.047 61.300 0.028 0.000 1.227 202 I CB 1.429 39.444 38.000 0.024 0.000 1.366 202 I HN 0.487 nan 8.210 nan 0.000 0.466 203 L N 6.564 127.785 121.223 -0.003 0.000 2.272 203 L HA 0.297 4.636 4.340 -0.002 0.000 0.284 203 L C 0.986 177.882 176.870 0.042 0.000 1.045 203 L CA -0.311 54.501 54.840 -0.047 0.000 0.842 203 L CB 0.592 42.654 42.059 0.006 0.000 1.224 203 L HN 0.576 nan 8.230 nan 0.000 0.430 204 N N 2.605 121.340 118.700 0.059 0.000 2.188 204 N HA -0.108 4.630 4.740 -0.002 0.000 0.184 204 N C -0.268 175.335 175.510 0.155 0.000 1.018 204 N CA 0.862 53.977 53.050 0.110 0.000 0.858 204 N CB 0.163 38.739 38.487 0.148 0.000 0.989 204 N HN 0.864 nan 8.380 nan 0.000 0.426 205 N N -2.147 116.679 118.700 0.209 0.000 4.173 205 N HA 0.142 4.881 4.740 -0.002 0.000 0.218 205 N C -1.984 173.716 175.510 0.317 0.000 1.312 205 N CA -0.670 52.514 53.050 0.223 0.000 0.834 205 N CB 0.894 39.501 38.487 0.201 0.000 1.467 205 N HN -0.081 nan 8.380 nan 0.000 0.468 206 L N 0.052 121.420 121.223 0.241 0.000 2.595 206 L HA 0.456 4.795 4.340 -0.002 0.000 0.259 206 L C -1.475 175.467 176.870 0.120 0.000 1.033 206 L CA -0.046 54.920 54.840 0.210 0.000 0.901 206 L CB 0.433 42.584 42.059 0.154 0.000 1.151 206 L HN 0.891 nan 8.230 nan 0.000 0.453 207 E N 2.543 122.841 120.200 0.162 0.000 2.449 207 E HA 0.684 5.033 4.350 -0.002 0.000 0.278 207 E C -1.527 175.188 176.600 0.191 0.000 0.992 207 E CA -0.820 55.650 56.400 0.117 0.000 0.807 207 E CB 2.022 31.744 29.700 0.037 0.000 1.350 207 E HN 0.117 nan 8.360 nan 0.000 0.462 208 F N 0.810 120.833 119.950 0.123 0.000 2.532 208 F HA 0.488 5.014 4.527 -0.002 0.000 0.321 208 F C -0.102 175.765 175.800 0.112 0.000 1.089 208 F CA -1.184 56.885 58.000 0.114 0.000 0.926 208 F CB 1.347 40.375 39.000 0.046 0.000 1.168 208 F HN 0.488 nan 8.300 nan 0.000 0.459 217 L N 3.061 124.231 121.223 -0.088 0.000 2.042 217 L HA -0.016 4.322 4.340 -0.002 0.000 0.210 217 L C 1.551 178.332 176.870 -0.148 0.000 1.076 217 L CA 2.363 57.135 54.840 -0.113 0.000 0.749 217 L CB -0.440 41.569 42.059 -0.083 0.000 0.893 217 L HN 0.450 nan 8.230 nan 0.000 0.432 218 D N -0.876 119.452 120.400 -0.120 0.000 2.144 218 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 218 D C 2.125 178.328 176.300 -0.162 0.000 0.984 218 D CA 1.248 55.170 54.000 -0.129 0.000 0.834 218 D CB 0.013 40.757 40.800 -0.094 0.000 0.955 218 D HN 0.477 nan 8.370 nan 0.000 0.465 219 A N -0.004 122.724 122.820 -0.155 0.000 1.902 219 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 219 A C 2.325 179.747 177.584 -0.271 0.000 1.181 219 A CA 1.143 53.075 52.037 -0.174 0.000 0.623 219 A CB -0.691 18.231 19.000 -0.129 0.000 0.818 219 A HN 0.365 nan 8.150 nan 0.000 0.443 220 I N -0.753 119.624 120.570 -0.321 0.000 2.233 220 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 220 I C 2.750 178.435 176.117 -0.719 0.000 1.093 220 I CA 1.367 62.342 61.300 -0.542 0.000 1.380 220 I CB -0.518 37.157 38.000 -0.542 0.000 1.067 220 I HN 0.398 nan 8.210 nan 0.000 0.413 221 Q N 0.256 119.770 119.800 -0.477 0.000 2.096 221 Q HA -0.188 4.150 4.340 -0.002 0.000 0.204 221 Q C 2.244 178.101 176.000 -0.238 0.000 0.982 221 Q CA 2.156 57.761 55.803 -0.331 0.000 0.850 221 Q CB -0.330 28.289 28.738 -0.198 0.000 0.901 221 Q HN 0.489 nan 8.270 nan 0.000 0.422 222 T N 0.873 115.267 114.554 -0.268 0.000 2.746 222 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 222 T C 1.784 176.163 174.700 -0.535 0.000 1.039 222 T CA 1.024 62.950 62.100 -0.290 0.000 1.142 222 T CB -0.084 68.631 68.868 -0.255 0.000 0.866 222 T HN 0.215 nan 8.240 nan 0.000 0.444 223 Q N 0.141 119.605 119.800 -0.560 0.000 2.046 223 Q HA 0.003 4.342 4.340 -0.002 0.000 0.200 223 Q C 2.192 177.840 176.000 -0.587 0.000 0.975 223 Q CA 1.159 56.535 55.803 -0.711 0.000 0.836 223 Q CB -0.586 27.644 28.738 -0.847 0.000 0.896 223 Q HN 0.466 nan 8.270 nan 0.000 0.428 224 F N 0.559 120.144 119.950 -0.607 0.000 2.126 224 F HA -0.189 4.336 4.527 -0.002 0.000 0.299 224 F C 2.469 178.243 175.800 -0.043 0.000 1.096 224 F CA 1.415 59.250 58.000 -0.275 0.000 1.255 224 F CB -1.439 37.490 39.000 -0.118 0.000 0.997 224 F HN 0.325 nan 8.300 nan 0.000 0.479 225 H N -0.880 118.225 119.070 0.059 0.000 2.390 225 H HA -0.121 4.434 4.556 -0.002 0.000 0.298 225 H C 0.985 176.430 175.328 0.195 0.000 1.106 225 H CA 1.692 57.795 56.048 0.092 0.000 1.297 225 H CB -0.661 29.113 29.762 0.020 0.000 1.375 225 H HN 0.331 nan 8.280 nan 0.000 0.509 232 P HA 0.056 nan 4.420 nan 0.000 0.270 232 P C 0.782 178.106 177.300 0.040 0.000 1.227 232 P CA -0.185 62.916 63.100 0.001 0.000 0.788 232 P CB 0.560 32.246 31.700 -0.024 0.000 0.926 233 S N -1.136 114.593 115.700 0.048 0.000 2.447 233 S HA -0.121 4.347 4.470 -0.002 0.000 0.233 233 S C 1.388 176.017 174.600 0.048 0.000 1.006 233 S CA 1.546 59.796 58.200 0.083 0.000 0.957 233 S CB -1.455 61.799 63.200 0.089 0.000 0.773 233 S HN 0.618 nan 8.310 nan 0.000 0.507 234 T N -1.877 112.691 114.554 0.023 0.000 3.086 234 T HA 0.461 4.809 4.350 -0.002 0.000 0.250 234 T C 1.047 175.743 174.700 -0.006 0.000 1.074 234 T CA 0.082 62.189 62.100 0.012 0.000 0.988 234 T CB -0.054 68.823 68.868 0.015 0.000 0.988 234 T HN 0.418 nan 8.240 nan 0.000 0.530 235 G N 0.812 109.603 108.800 -0.015 0.000 2.494 235 G HA2 0.560 4.518 3.960 -0.002 0.000 0.270 235 G HA3 0.560 4.518 3.960 -0.002 0.000 0.270 235 G C -0.868 173.993 174.900 -0.065 0.000 1.423 235 G CA -0.762 44.318 45.100 -0.034 0.000 1.055 235 G HN 0.443 nan 8.290 nan 0.000 0.536 236 K N -1.260 119.100 120.400 -0.067 0.000 2.543 236 K HA 0.513 4.831 4.320 -0.002 0.000 0.255 236 K C -1.312 175.260 176.600 -0.047 0.000 0.934 236 K CA -0.446 55.757 56.287 -0.139 0.000 0.810 236 K CB 1.535 33.862 32.500 -0.287 0.000 1.315 236 K HN 0.319 nan 8.250 nan 0.000 0.433 237 I N 5.605 126.159 120.570 -0.026 0.000 2.404 237 I HA 0.483 4.652 4.170 -0.002 0.000 0.293 237 I C -0.202 175.960 176.117 0.075 0.000 0.992 237 I CA -0.691 60.633 61.300 0.039 0.000 1.149 237 I CB 1.208 39.246 38.000 0.063 0.000 1.315 237 I HN 0.496 nan 8.210 nan 0.000 0.446 241 A N 1.267 124.137 122.820 0.085 0.000 2.366 241 A HA 0.584 4.903 4.320 -0.002 0.000 0.250 241 A C 1.115 178.733 177.584 0.057 0.000 1.099 241 A CA 0.429 52.512 52.037 0.076 0.000 0.794 241 A CB -0.636 18.408 19.000 0.073 0.000 1.056 241 A HN 1.820 nan 8.150 nan 0.000 0.499 242 A N -0.454 122.395 122.820 0.049 0.000 2.799 242 A HA -0.109 4.210 4.320 -0.002 0.000 0.287 242 A C 0.530 178.134 177.584 0.034 0.000 1.484 242 A CA 1.424 53.482 52.037 0.036 0.000 0.813 242 A CB -2.506 16.511 19.000 0.028 0.000 1.009 242 A HN 1.446 nan 8.150 nan 0.000 0.545 243 T N -0.065 114.515 114.554 0.043 0.000 2.977 243 T HA 0.428 4.777 4.350 -0.002 0.000 0.346 243 T C 1.120 175.845 174.700 0.040 0.000 1.140 243 T CA 0.216 62.342 62.100 0.044 0.000 1.040 243 T CB 0.852 69.757 68.868 0.061 0.000 1.046 243 T HN 0.596 nan 8.240 nan 0.000 0.494 244 I N 3.432 124.017 120.570 0.026 0.000 2.335 244 I HA -0.184 3.985 4.170 -0.002 0.000 0.251 244 I C 2.456 178.582 176.117 0.016 0.000 1.129 244 I CA 1.784 63.094 61.300 0.018 0.000 1.402 244 I CB -0.104 37.900 38.000 0.007 0.000 1.069 244 I HN 0.648 nan 8.210 nan 0.000 0.424 245 S N -0.107 115.604 115.700 0.018 0.000 2.399 245 S HA -0.148 4.320 4.470 -0.002 0.000 0.231 245 S C 1.968 176.587 174.600 0.031 0.000 1.022 245 S CA 1.353 59.557 58.200 0.008 0.000 0.983 245 S CB -0.901 62.302 63.200 0.005 0.000 0.803 245 S HN 0.528 nan 8.310 nan 0.000 0.480 246 L N 0.779 122.042 121.223 0.067 0.000 2.127 246 L HA 0.081 4.420 4.340 -0.002 0.000 0.203 246 L C 2.941 179.857 176.870 0.076 0.000 1.080 246 L CA 0.874 55.777 54.840 0.105 0.000 0.768 246 L CB -0.458 41.679 42.059 0.130 0.000 0.924 246 L HN 0.221 nan 8.230 nan 0.000 0.444 247 E N 0.430 120.662 120.200 0.053 0.000 2.085 247 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 247 E C 1.646 178.256 176.600 0.017 0.000 0.994 247 E CA 1.271 57.693 56.400 0.037 0.000 0.801 247 E CB -0.286 29.431 29.700 0.028 0.000 0.743 247 E HN 0.441 nan 8.360 nan 0.000 0.453 248 D N -0.002 120.401 120.400 0.005 0.000 2.219 248 D HA -0.076 4.562 4.640 -0.002 0.000 0.205 248 D C 1.793 178.076 176.300 -0.028 0.000 0.970 248 D CA 1.013 55.001 54.000 -0.019 0.000 0.851 248 D CB -0.285 40.498 40.800 -0.029 0.000 0.943 248 D HN 0.138 nan 8.370 nan 0.000 0.488 249 T N 0.921 115.479 114.554 0.007 0.000 2.737 249 T HA -0.049 4.300 4.350 -0.002 0.000 0.265 249 T C 2.188 176.920 174.700 0.054 0.000 1.038 249 T CA 0.510 62.630 62.100 0.034 0.000 1.144 249 T CB -0.225 68.711 68.868 0.114 0.000 0.866 249 T HN 0.143 nan 8.240 nan 0.000 0.434 250 L N 0.889 122.148 121.223 0.060 0.000 2.083 250 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 250 L C 3.000 179.863 176.870 -0.012 0.000 1.083 250 L CA 1.200 56.069 54.840 0.048 0.000 0.752 250 L CB -0.737 41.346 42.059 0.040 0.000 0.899 250 L HN 0.256 nan 8.230 nan 0.000 0.433 251 A N 0.044 122.843 122.820 -0.036 0.000 2.125 251 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 251 A C 2.205 179.726 177.584 -0.105 0.000 1.156 251 A CA 1.235 53.231 52.037 -0.070 0.000 0.671 251 A CB -0.317 18.649 19.000 -0.057 0.000 0.794 251 A HN 0.363 nan 8.150 nan 0.000 0.459 252 K N -1.067 119.249 120.400 -0.140 0.000 2.283 252 K HA 0.162 4.481 4.320 -0.002 0.000 0.202 252 K C 0.540 177.059 176.600 -0.135 0.000 1.048 252 K CA 0.609 56.733 56.287 -0.272 0.000 0.948 252 K CB -0.081 32.011 32.500 -0.680 0.000 0.742 252 K HN 0.543 nan 8.250 nan 0.000 0.458 253 G N 0.624 109.406 108.800 -0.029 0.000 2.163 253 G HA2 0.185 4.143 3.960 -0.002 0.000 0.191 253 G HA3 0.185 4.143 3.960 -0.002 0.000 0.191 253 G C -1.912 172.918 174.900 -0.117 0.000 1.517 253 G CA -0.800 44.243 45.100 -0.094 0.000 1.024 253 G HN -0.008 nan 8.290 nan 0.000 0.664 254 V N 3.885 123.465 119.914 -0.556 0.000 2.932 254 V HA 0.860 4.978 4.120 -0.002 0.000 0.307 254 V C -0.775 175.010 176.094 -0.515 0.000 1.147 254 V CA -0.928 61.225 62.300 -0.246 0.000 0.951 254 V CB 1.967 33.748 31.823 -0.070 0.000 1.031 254 V HN 0.883 nan 8.190 nan 0.000 0.426 255 W N 3.467 124.795 121.300 0.047 0.000 2.284 255 W HA 0.337 4.996 4.660 -0.002 0.000 0.334 255 W C 0.028 176.560 176.519 0.021 0.000 0.917 255 W CA -0.149 57.215 57.345 0.032 0.000 1.621 255 W CB 1.247 30.723 29.460 0.026 0.000 1.129 255 W HN 0.504 nan 8.180 nan 0.000 0.528 256 T N 1.111 115.767 114.554 0.171 0.000 2.876 256 T HA 0.357 4.706 4.350 -0.002 0.000 0.289 256 T C -2.573 172.154 174.700 0.045 0.000 1.014 256 T CA -1.326 60.836 62.100 0.104 0.000 0.986 256 T CB 2.663 71.591 68.868 0.100 0.000 1.021 256 T HN -0.434 nan 8.240 nan 0.000 0.458 257 P HA 0.263 nan 4.420 nan 0.000 0.269 257 P C -0.750 176.527 177.300 -0.037 0.000 1.209 257 P CA -0.469 62.622 63.100 -0.014 0.000 0.776 257 P CB 0.352 32.020 31.700 -0.053 0.000 0.876 258 I N 2.272 122.860 120.570 0.030 0.000 2.441 258 I HA 0.302 4.470 4.170 -0.002 0.000 0.295 258 I C -0.401 175.865 176.117 0.249 0.000 0.994 258 I CA -0.841 60.518 61.300 0.097 0.000 1.144 258 I CB 0.809 38.885 38.000 0.126 0.000 1.314 258 I HN 0.294 nan 8.210 nan 0.000 0.445 259 W N 5.550 126.955 121.300 0.175 0.000 2.376 259 W HA 0.495 5.154 4.660 -0.002 0.000 0.312 259 W C 0.229 176.874 176.519 0.210 0.000 1.060 259 W CA -0.801 56.699 57.345 0.259 0.000 1.221 259 W CB 1.011 30.676 29.460 0.342 0.000 1.281 259 W HN 0.329 nan 8.180 nan 0.000 0.456 260 R N 1.369 122.130 120.500 0.434 0.000 2.474 260 R HA 0.586 4.924 4.340 -0.002 0.000 0.295 260 R C 0.338 176.797 176.300 0.265 0.000 0.980 260 R CA -0.468 55.796 56.100 0.274 0.000 0.934 260 R CB 1.670 32.087 30.300 0.196 0.000 1.101 260 R HN 0.373 nan 8.270 nan 0.000 0.469 261 T N -1.718 112.945 114.554 0.180 0.000 2.885 261 T HA 0.605 4.954 4.350 -0.002 0.000 0.285 261 T C -0.208 174.550 174.700 0.097 0.000 1.019 261 T CA -0.738 61.455 62.100 0.154 0.000 1.010 261 T CB 1.871 70.781 68.868 0.070 0.000 1.022 261 T HN 0.325 nan 8.240 nan 0.000 0.466 262 S N 0.952 116.700 115.700 0.081 0.000 2.548 262 S HA 0.612 5.081 4.470 -0.002 0.000 0.276 262 S C -0.884 173.721 174.600 0.009 0.000 1.129 262 S CA -0.730 57.494 58.200 0.040 0.000 0.931 262 S CB 1.767 64.991 63.200 0.040 0.000 1.068 262 S HN 0.760 nan 8.310 nan 0.000 0.480 263 V N 4.960 124.863 119.914 -0.019 0.000 2.370 263 V HA 0.558 4.677 4.120 -0.002 0.000 0.283 263 V C -0.095 175.981 176.094 -0.030 0.000 1.023 263 V CA -0.573 61.693 62.300 -0.056 0.000 0.857 263 V CB 0.850 32.614 31.823 -0.099 0.000 0.985 263 V HN 0.767 nan 8.190 nan 0.000 0.443 264 I N 0.618 121.175 120.570 -0.022 0.000 2.569 264 I HA 0.974 5.143 4.170 -0.002 0.000 0.296 264 I C -0.254 175.862 176.117 -0.002 0.000 1.028 264 I CA -0.441 60.855 61.300 -0.007 0.000 1.082 264 I CB 1.980 39.979 38.000 -0.001 0.000 1.264 264 I HN 0.564 nan 8.210 nan 0.000 0.429 286 S N -0.358 115.372 115.700 0.051 0.000 2.655 286 S HA 0.632 5.101 4.470 -0.002 0.000 0.265 286 S C 0.736 175.375 174.600 0.065 0.000 1.240 286 S CA -0.504 57.722 58.200 0.044 0.000 0.986 286 S CB 1.123 64.337 63.200 0.023 0.000 0.985 286 S HN 0.229 nan 8.310 nan 0.000 0.562 287 S N -0.136 115.598 115.700 0.057 0.000 2.580 287 S HA 0.258 4.726 4.470 -0.002 0.000 0.274 287 S C -0.074 174.563 174.600 0.060 0.000 1.329 287 S CA -0.635 57.616 58.200 0.086 0.000 1.036 287 S CB 0.533 63.780 63.200 0.078 0.000 0.919 287 S HN 0.715 nan 8.310 nan 0.000 0.515 288 D N 0.539 121.009 120.400 0.118 0.000 2.338 288 D HA 0.097 4.736 4.640 -0.002 0.000 0.208 288 D C -0.611 175.600 176.300 -0.147 0.000 0.997 288 D CA 0.730 54.733 54.000 0.007 0.000 0.880 288 D CB 0.206 41.105 40.800 0.164 0.000 0.980 288 D HN 0.609 nan 8.370 nan 0.000 0.509 289 W N 1.305 122.598 121.300 -0.012 0.000 2.739 289 W HA 0.410 5.068 4.660 -0.003 0.000 0.331 289 W C -0.525 175.970 176.519 -0.039 0.000 1.049 289 W CA -0.605 56.714 57.345 -0.043 0.000 1.234 289 W CB 1.467 30.861 29.460 -0.110 0.000 1.404 289 W HN -0.360 nan 8.180 nan 0.000 0.477 290 Q N 1.881 121.776 119.800 0.158 0.000 2.372 290 Q HA 0.789 5.127 4.340 -0.002 0.000 0.273 290 Q C -0.862 175.194 176.000 0.094 0.000 1.078 290 Q CA -0.853 55.003 55.803 0.089 0.000 0.806 290 Q CB 2.381 31.135 28.738 0.027 0.000 1.332 290 Q HN 0.452 nan 8.270 nan 0.000 0.435 291 A N 1.629 124.475 122.820 0.043 0.000 2.287 291 A HA 0.550 4.869 4.320 -0.002 0.000 0.317 291 A C -0.971 176.626 177.584 0.021 0.000 1.220 291 A CA -0.534 51.525 52.037 0.037 0.000 0.835 291 A CB 0.731 19.621 19.000 -0.183 0.000 1.180 291 A HN 0.692 nan 8.150 nan 0.000 0.500 292 E N 3.604 123.852 120.200 0.080 0.000 2.133 292 E HA 0.474 4.823 4.350 -0.002 0.000 0.274 292 E C -0.994 175.666 176.600 0.099 0.000 0.930 292 E CA -0.529 55.905 56.400 0.057 0.000 0.770 292 E CB 0.686 30.411 29.700 0.040 0.000 1.104 292 E HN 0.695 nan 8.360 nan 0.000 0.403 293 L N 6.005 127.270 121.223 0.069 0.000 2.455 293 L HA 0.096 4.434 4.340 -0.002 0.000 0.272 293 L C 1.129 178.054 176.870 0.092 0.000 1.174 293 L CA 0.101 55.003 54.840 0.104 0.000 0.869 293 L CB 0.468 42.564 42.059 0.063 0.000 1.130 293 L HN 0.775 nan 8.230 nan 0.000 0.474 294 I N 0.321 120.957 120.570 0.110 0.000 2.729 294 I HA -0.003 4.166 4.170 -0.002 0.000 0.256 294 I C 0.793 176.952 176.117 0.070 0.000 1.115 294 I CA 0.556 61.898 61.300 0.069 0.000 1.446 294 I CB 0.375 38.404 38.000 0.047 0.000 1.176 294 I HN 0.487 nan 8.210 nan 0.000 0.446 295 S N 1.000 116.759 115.700 0.098 0.000 2.442 295 S HA 0.442 4.911 4.470 -0.002 0.000 0.297 295 S C 0.950 175.609 174.600 0.099 0.000 1.131 295 S CA -0.336 57.919 58.200 0.093 0.000 1.092 295 S CB 1.845 65.111 63.200 0.109 0.000 0.998 295 S HN 0.294 nan 8.310 nan 0.000 0.478 296 A N 2.656 125.519 122.820 0.071 0.000 1.978 296 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 296 A C 1.701 179.326 177.584 0.068 0.000 1.170 296 A CA 1.895 53.967 52.037 0.059 0.000 0.636 296 A CB -0.508 18.517 19.000 0.041 0.000 0.810 296 A HN 0.860 nan 8.150 nan 0.000 0.448 297 D N -1.555 118.894 120.400 0.082 0.000 2.352 297 D HA 0.212 4.851 4.640 -0.002 0.000 0.232 297 D C 1.154 177.537 176.300 0.137 0.000 1.055 297 D CA 0.911 54.964 54.000 0.088 0.000 0.891 297 D CB -0.896 39.950 40.800 0.077 0.000 0.897 297 D HN 0.841 nan 8.370 nan 0.000 0.529 298 G N 0.301 109.206 108.800 0.175 0.000 2.148 298 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.254 298 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.254 298 G C 1.051 176.268 174.900 0.529 0.000 0.981 298 G CA 0.873 46.138 45.100 0.275 0.000 0.670 298 G HN 0.676 nan 8.290 nan 0.000 0.528 299 S N -1.620 114.325 115.700 0.408 0.000 2.527 299 S HA 0.361 4.829 4.470 -0.002 0.000 0.222 299 S C 0.702 175.530 174.600 0.379 0.000 0.985 299 S CA 1.193 59.694 58.200 0.501 0.000 0.921 299 S CB 0.522 63.889 63.200 0.278 0.000 0.772 299 S HN 0.827 nan 8.310 nan 0.000 0.529 300 Q N -0.213 119.741 119.800 0.257 0.000 2.268 300 Q HA 0.600 4.938 4.340 -0.002 0.000 0.266 300 Q C -1.874 174.207 176.000 0.135 0.000 1.006 300 Q CA -0.948 54.874 55.803 0.033 0.000 0.824 300 Q CB 1.541 30.301 28.738 0.037 0.000 1.306 300 Q HN 0.474 nan 8.270 nan 0.000 0.424 301 F N -1.089 118.795 119.950 -0.110 0.000 2.693 301 F HA 0.661 5.187 4.527 -0.002 0.000 0.309 301 F C -0.911 174.825 175.800 -0.107 0.000 1.129 301 F CA -0.993 56.950 58.000 -0.094 0.000 0.948 301 F CB 1.076 40.018 39.000 -0.097 0.000 1.315 301 F HN 0.290 nan 8.300 nan 0.000 0.447 302 T N -0.023 114.610 114.554 0.131 0.000 2.867 302 T HA 0.781 5.130 4.350 -0.002 0.000 0.282 302 T C -0.956 173.828 174.700 0.139 0.000 1.000 302 T CA -0.745 61.382 62.100 0.045 0.000 1.042 302 T CB 1.583 70.464 68.868 0.022 0.000 0.973 302 T HN 0.697 nan 8.240 nan 0.000 0.465 303 V N 2.671 122.641 119.914 0.094 0.000 2.495 303 V HA 0.688 4.807 4.120 -0.002 0.000 0.298 303 V C -0.162 175.981 176.094 0.081 0.000 1.031 303 V CA -0.677 61.709 62.300 0.144 0.000 0.871 303 V CB 1.820 33.745 31.823 0.171 0.000 0.988 303 V HN 1.151 nan 8.190 nan 0.000 0.432 304 S N 4.102 119.840 115.700 0.063 0.000 2.541 304 S HA 0.705 5.174 4.470 -0.002 0.000 0.280 304 S C -1.199 173.256 174.600 -0.242 0.000 1.112 304 S CA -0.451 57.704 58.200 -0.075 0.000 0.925 304 S CB 1.966 65.111 63.200 -0.092 0.000 1.067 304 S HN 0.585 nan 8.310 nan 0.000 0.479 305 F N 2.743 122.233 119.950 -0.767 0.000 2.444 305 F HA 0.517 5.042 4.527 -0.002 0.000 0.342 305 F C 0.795 176.130 175.800 -0.776 0.000 1.121 305 F CA -1.435 55.753 58.000 -1.352 0.000 0.997 305 F CB 1.023 38.766 39.000 -2.096 0.000 1.130 305 F HN 0.485 nan 8.300 nan 0.000 0.454 306 N N 2.770 120.846 118.700 -1.040 0.000 2.289 306 N HA -0.137 4.602 4.740 -0.002 0.000 0.184 306 N C 0.399 175.397 175.510 -0.852 0.000 1.016 306 N CA 1.301 53.894 53.050 -0.762 0.000 0.872 306 N CB -0.068 38.093 38.487 -0.543 0.000 0.973 306 N HN 0.594 nan 8.380 nan 0.000 0.433 307 D N -0.414 119.105 120.400 -1.468 0.000 2.358 307 D HA 0.084 4.723 4.640 -0.002 0.000 0.224 307 D C -0.307 175.657 176.300 -0.559 0.000 1.123 307 D CA 0.172 53.633 54.000 -0.899 0.000 0.833 307 D CB -0.156 40.178 40.800 -0.777 0.000 0.946 307 D HN 0.070 nan 8.370 nan 0.000 0.505 308 N N -0.073 118.312 118.700 -0.526 0.000 2.616 308 N HA 0.078 4.817 4.740 -0.002 0.000 0.281 308 N C 0.647 176.059 175.510 -0.164 0.000 1.145 308 N CA -0.183 52.762 53.050 -0.174 0.000 0.919 308 N CB 1.108 39.644 38.487 0.082 0.000 1.509 308 N HN -0.125 nan 8.380 nan 0.000 0.537 309 K N 1.583 121.916 120.400 -0.113 0.000 2.211 309 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 309 K C 1.604 178.171 176.600 -0.056 0.000 1.050 309 K CA 2.124 58.354 56.287 -0.095 0.000 0.945 309 K CB -1.094 31.364 32.500 -0.070 0.000 0.732 309 K HN 0.729 nan 8.250 nan 0.000 0.451 310 E N -0.043 120.148 120.200 -0.016 0.000 2.435 310 E HA 0.486 4.834 4.350 -0.002 0.000 0.195 310 E C 1.431 178.048 176.600 0.028 0.000 1.029 310 E CA 0.466 56.875 56.400 0.014 0.000 0.865 310 E CB -0.208 29.518 29.700 0.043 0.000 0.833 310 E HN 0.824 nan 8.360 nan 0.000 0.510 311 A N 1.045 123.870 122.820 0.008 0.000 3.091 311 A HA 0.519 4.838 4.320 -0.002 0.000 0.264 311 A C 0.437 177.988 177.584 -0.054 0.000 1.673 311 A CA 0.599 52.637 52.037 0.001 0.000 1.362 311 A CB -0.641 18.307 19.000 -0.087 0.000 1.137 311 A HN 0.213 nan 8.150 nan 0.000 0.617 312 T N -0.416 114.132 114.554 -0.010 0.000 3.041 312 T HA 0.683 5.032 4.350 -0.002 0.000 0.321 312 T C -0.770 173.928 174.700 -0.003 0.000 1.184 312 T CA 0.427 62.517 62.100 -0.016 0.000 1.050 312 T CB 1.199 70.043 68.868 -0.039 0.000 1.159 312 T HN 1.602 nan 8.240 nan 0.000 0.469 313 A N 3.025 125.839 122.820 -0.010 0.000 2.536 313 A HA 0.807 5.126 4.320 -0.002 0.000 0.293 313 A C -2.178 175.358 177.584 -0.081 0.000 1.119 313 A CA -0.763 51.253 52.037 -0.035 0.000 0.654 313 A CB 0.998 19.982 19.000 -0.027 0.000 1.291 313 A HN 1.014 nan 8.150 nan 0.000 0.439 314 L N 0.440 121.590 121.223 -0.123 0.000 2.317 314 L HA 0.761 5.099 4.340 -0.002 0.000 0.281 314 L C -1.035 175.628 176.870 -0.346 0.000 1.024 314 L CA -0.432 54.283 54.840 -0.208 0.000 0.810 314 L CB 1.816 43.787 42.059 -0.148 0.000 1.240 314 L HN 0.496 nan 8.230 nan 0.000 0.427 315 V N 4.627 124.149 119.914 -0.652 0.000 2.370 315 V HA 0.480 4.598 4.120 -0.002 0.000 0.283 315 V C -0.527 175.112 176.094 -0.758 0.000 1.023 315 V CA -0.528 61.230 62.300 -0.902 0.000 0.857 315 V CB 1.280 32.089 31.823 -1.690 0.000 0.985 315 V HN 0.810 nan 8.190 nan 0.000 0.443 316 N N 5.775 124.237 118.700 -0.397 0.000 2.576 316 N HA 0.486 5.224 4.740 -0.002 0.000 0.269 316 N C -1.132 174.407 175.510 0.048 0.000 1.058 316 N CA -0.648 52.308 53.050 -0.156 0.000 0.860 316 N CB 1.156 39.595 38.487 -0.080 0.000 1.249 316 N HN 0.653 nan 8.380 nan 0.000 0.525 317 W N 1.860 123.122 121.300 -0.063 0.000 3.060 317 W HA 0.730 5.388 4.660 -0.003 0.000 0.346 317 W C -0.796 175.734 176.519 0.017 0.000 1.194 317 W CA -1.177 56.161 57.345 -0.011 0.000 1.105 317 W CB -0.440 29.025 29.460 0.008 0.000 1.487 317 W HN 0.111 nan 8.180 nan 0.000 0.592 321 G N -0.166 108.683 108.800 0.082 0.000 2.788 321 G HA2 0.221 4.179 3.960 -0.002 0.000 0.686 321 G HA3 0.221 4.179 3.960 -0.002 0.000 0.686 321 G C -0.050 174.901 174.900 0.086 0.000 1.147 321 G CA -0.182 44.961 45.100 0.072 0.000 0.755 321 G HN 1.770 nan 8.290 nan 0.000 0.634 322 L N 1.438 122.699 121.223 0.063 0.000 2.083 322 L HA 0.002 4.340 4.340 -0.002 0.000 0.209 322 L C 2.394 179.302 176.870 0.063 0.000 1.083 322 L CA 3.188 58.049 54.840 0.035 0.000 0.752 322 L CB -0.763 41.309 42.059 0.020 0.000 0.899 322 L HN 0.970 nan 8.230 nan 0.000 0.433 323 H N -0.393 118.674 119.070 -0.006 0.000 2.353 323 H HA -0.126 4.429 4.556 -0.002 0.000 0.300 323 H C 2.031 177.378 175.328 0.031 0.000 1.090 323 H CA 2.133 58.183 56.048 0.004 0.000 1.327 323 H CB -0.086 29.681 29.762 0.008 0.000 1.383 323 H HN 0.377 nan 8.280 nan 0.000 0.508 324 N N -0.090 118.615 118.700 0.009 0.000 2.244 324 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 324 N C 2.094 177.693 175.510 0.149 0.000 1.016 324 N CA 1.215 54.274 53.050 0.016 0.000 0.866 324 N CB -0.245 38.257 38.487 0.026 0.000 0.980 324 N HN 0.250 nan 8.380 nan 0.000 0.430 325 V N 1.981 121.919 119.914 0.039 0.000 2.295 325 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 325 V C 2.086 178.023 176.094 -0.262 0.000 1.049 325 V CA 1.276 63.394 62.300 -0.303 0.000 1.024 325 V CB -0.487 31.000 31.823 -0.560 0.000 0.648 325 V HN 0.326 nan 8.190 nan 0.000 0.447 326 N N 0.842 119.451 118.700 -0.152 0.000 2.104 326 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 326 N C 1.689 177.135 175.510 -0.107 0.000 1.024 326 N CA 1.614 54.600 53.050 -0.107 0.000 0.853 326 N CB -0.419 38.047 38.487 -0.034 0.000 1.008 326 N HN 0.501 nan 8.380 nan 0.000 0.424 327 N N 1.409 120.024 118.700 -0.142 0.000 2.120 327 N HA -0.096 4.643 4.740 -0.002 0.000 0.188 327 N C 1.736 177.202 175.510 -0.074 0.000 1.024 327 N CA 1.115 54.088 53.050 -0.127 0.000 0.852 327 N CB -0.533 37.835 38.487 -0.199 0.000 1.003 327 N HN 0.226 nan 8.380 nan 0.000 0.424 328 A N 1.012 123.821 122.820 -0.018 0.000 1.902 328 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 328 A C 2.238 179.768 177.584 -0.090 0.000 1.181 328 A CA 1.033 53.061 52.037 -0.015 0.000 0.623 328 A CB -0.735 18.291 19.000 0.044 0.000 0.818 328 A HN 0.216 nan 8.150 nan 0.000 0.443 329 L N 0.478 121.630 121.223 -0.119 0.000 2.056 329 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 329 L C 2.620 179.341 176.870 -0.248 0.000 1.078 329 L CA 2.371 57.122 54.840 -0.148 0.000 0.749 329 L CB -0.548 41.444 42.059 -0.111 0.000 0.901 329 L HN 0.386 nan 8.230 nan 0.000 0.433 330 V N -2.759 117.049 119.914 -0.177 0.000 2.427 330 V HA -0.106 4.012 4.120 -0.002 0.000 0.248 330 V C 2.482 178.465 176.094 -0.185 0.000 1.051 330 V CA 1.371 63.566 62.300 -0.175 0.000 1.048 330 V CB -1.837 29.940 31.823 -0.077 0.000 0.666 330 V HN 0.380 nan 8.190 nan 0.000 0.456 331 A N 0.929 123.661 122.820 -0.148 0.000 1.898 331 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 331 A C 2.205 179.687 177.584 -0.171 0.000 1.181 331 A CA 2.074 54.037 52.037 -0.123 0.000 0.620 331 A CB -0.666 18.279 19.000 -0.092 0.000 0.819 331 A HN 0.557 nan 8.150 nan 0.000 0.442 332 I N -0.156 120.276 120.570 -0.229 0.000 2.179 332 I HA -0.292 3.876 4.170 -0.002 0.000 0.242 332 I C 2.979 178.809 176.117 -0.479 0.000 1.088 332 I CA 1.119 62.258 61.300 -0.269 0.000 1.357 332 I CB -0.323 37.538 38.000 -0.232 0.000 1.051 332 I HN 0.354 nan 8.210 nan 0.000 0.409 333 A N 0.641 122.941 122.820 -0.867 0.000 1.902 333 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 333 A C 2.520 179.957 177.584 -0.246 0.000 1.181 333 A CA 1.949 53.270 52.037 -1.193 0.000 0.623 333 A CB -0.855 17.242 19.000 -1.505 0.000 0.818 333 A HN 0.445 nan 8.150 nan 0.000 0.443 334 A N -0.301 122.428 122.820 -0.153 0.000 1.898 334 A HA 0.217 4.535 4.320 -0.002 0.000 0.216 334 A C 2.479 180.049 177.584 -0.023 0.000 1.181 334 A CA 1.918 53.945 52.037 -0.016 0.000 0.620 334 A CB -0.917 18.066 19.000 -0.028 0.000 0.819 334 A HN 1.028 nan 8.150 nan 0.000 0.442 335 A N -1.690 121.090 122.820 -0.067 0.000 1.930 335 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 335 A C 2.110 179.687 177.584 -0.011 0.000 1.175 335 A CA 1.521 53.513 52.037 -0.075 0.000 0.627 335 A CB -0.768 18.193 19.000 -0.066 0.000 0.815 335 A HN 0.690 nan 8.150 nan 0.000 0.443 336 Y N 1.105 121.371 120.300 -0.058 0.000 2.224 336 Y HA -0.240 4.309 4.550 -0.002 0.000 0.289 336 Y C 2.182 178.170 175.900 0.145 0.000 1.146 336 Y CA 1.945 60.076 58.100 0.052 0.000 1.182 336 Y CB -0.307 38.212 38.460 0.099 0.000 0.983 336 Y HN 0.439 nan 8.280 nan 0.000 0.524 337 N N 0.994 119.887 118.700 0.321 0.000 2.272 337 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 337 N C 1.165 176.684 175.510 0.015 0.000 1.014 337 N CA 1.762 54.949 53.050 0.229 0.000 0.870 337 N CB -0.493 38.095 38.487 0.169 0.000 0.975 337 N HN 0.642 nan 8.380 nan 0.000 0.433 338 I N -5.293 115.212 120.570 -0.109 0.000 3.877 338 I HA 0.552 4.720 4.170 -0.002 0.000 0.332 338 I C 0.869 176.864 176.117 -0.203 0.000 1.525 338 I CA 0.060 61.225 61.300 -0.226 0.000 1.146 338 I CB 0.395 38.035 38.000 -0.600 0.000 1.137 338 I HN 0.029 nan 8.210 nan 0.000 0.424 339 G N 0.974 109.665 108.800 -0.182 0.000 2.184 339 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.206 339 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.206 339 G C 0.041 174.854 174.900 -0.145 0.000 0.995 339 G CA -0.075 44.924 45.100 -0.168 0.000 0.651 339 G HN 0.245 nan 8.290 nan 0.000 0.511 340 V N 3.071 122.914 119.914 -0.117 0.000 2.455 340 V HA 0.524 4.642 4.120 -0.002 0.000 0.273 340 V C 1.314 177.439 176.094 0.051 0.000 1.045 340 V CA 0.077 62.357 62.300 -0.034 0.000 0.976 340 V CB 1.114 32.923 31.823 -0.023 0.000 0.993 340 V HN 0.972 nan 8.190 nan 0.000 0.475 341 S N 4.379 120.125 115.700 0.076 0.000 2.568 341 S HA 0.125 4.594 4.470 -0.002 0.000 0.282 341 S C 1.198 175.931 174.600 0.221 0.000 1.338 341 S CA -0.508 57.799 58.200 0.179 0.000 1.045 341 S CB 1.260 64.534 63.200 0.123 0.000 0.873 341 S HN 0.393 nan 8.310 nan 0.000 0.516 342 V N 3.243 123.334 119.914 0.294 0.000 2.324 342 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 342 V C 2.727 178.880 176.094 0.099 0.000 1.060 342 V CA 2.395 64.812 62.300 0.194 0.000 1.042 342 V CB -1.140 30.784 31.823 0.169 0.000 0.650 342 V HN 1.068 nan 8.190 nan 0.000 0.450 343 K N -0.141 120.312 120.400 0.089 0.000 2.020 343 K HA -0.243 4.075 4.320 -0.002 0.000 0.212 343 K C 2.167 178.799 176.600 0.054 0.000 1.050 343 K CA 2.296 58.615 56.287 0.054 0.000 0.929 343 K CB -0.410 32.125 32.500 0.057 0.000 0.714 343 K HN 0.513 nan 8.250 nan 0.000 0.443 344 T N 0.664 115.267 114.554 0.082 0.000 2.708 344 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 344 T C 1.886 176.620 174.700 0.057 0.000 1.037 344 T CA 1.299 63.466 62.100 0.112 0.000 1.146 344 T CB -0.340 68.601 68.868 0.122 0.000 0.865 344 T HN 0.455 nan 8.240 nan 0.000 0.435 345 A N 0.579 123.419 122.820 0.033 0.000 1.908 345 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 345 A C 2.684 180.219 177.584 -0.082 0.000 1.181 345 A CA 1.605 53.630 52.037 -0.019 0.000 0.627 345 A CB -1.294 17.708 19.000 0.003 0.000 0.818 345 A HN 0.635 nan 8.150 nan 0.000 0.445 346 C N -1.203 118.051 119.300 -0.078 0.000 2.457 346 C HA 0.158 4.617 4.460 -0.002 0.000 0.278 346 C C 3.297 178.192 174.990 -0.157 0.000 1.309 346 C CA 0.492 59.421 59.018 -0.149 0.000 1.735 346 C CB -1.285 26.371 27.740 -0.140 0.000 1.992 346 C HN 0.706 nan 8.230 nan 0.000 0.493 347 A N 0.798 123.553 122.820 -0.109 0.000 1.902 347 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 347 A C 2.376 179.744 177.584 -0.360 0.000 1.181 347 A CA 2.094 54.062 52.037 -0.115 0.000 0.623 347 A CB -0.915 18.116 19.000 0.052 0.000 0.818 347 A HN 0.554 nan 8.150 nan 0.000 0.443 348 A N -0.190 122.245 122.820 -0.642 0.000 1.883 348 A HA -0.085 4.233 4.320 -0.002 0.000 0.217 348 A C 2.173 179.758 177.584 0.002 0.000 1.186 348 A CA 1.616 53.118 52.037 -0.891 0.000 0.624 348 A CB -0.641 18.015 19.000 -0.574 0.000 0.822 348 A HN 0.478 nan 8.150 nan 0.000 0.444 349 L N -0.469 120.756 121.223 0.004 0.000 2.156 349 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 349 L C 2.753 179.739 176.870 0.193 0.000 1.095 349 L CA 1.200 56.117 54.840 0.128 0.000 0.770 349 L CB -0.466 41.534 42.059 -0.097 0.000 0.914 349 L HN 0.322 nan 8.230 nan 0.000 0.439 350 S N 0.388 116.095 115.700 0.010 0.000 2.400 350 S HA -0.166 4.303 4.470 -0.002 0.000 0.232 350 S C 1.946 176.647 174.600 0.168 0.000 1.025 350 S CA 1.331 59.570 58.200 0.065 0.000 0.993 350 S CB -0.214 62.969 63.200 -0.028 0.000 0.808 350 S HN 0.509 nan 8.310 nan 0.000 0.478 351 A N 0.193 123.121 122.820 0.179 0.000 2.251 351 A HA 0.304 4.623 4.320 -0.002 0.000 0.209 351 A C 0.445 178.146 177.584 0.195 0.000 1.187 351 A CA -0.342 51.840 52.037 0.242 0.000 0.823 351 A CB -0.455 18.756 19.000 0.351 0.000 0.846 351 A HN 0.386 nan 8.150 nan 0.000 0.486 352 F N 0.854 120.780 119.950 -0.041 0.000 2.502 352 F HA 0.371 4.896 4.527 -0.002 0.000 0.371 352 F C 1.218 176.800 175.800 -0.364 0.000 1.083 352 F CA -0.262 57.461 58.000 -0.462 0.000 1.174 352 F CB 0.839 39.681 39.000 -0.264 0.000 1.096 352 F HN 0.097 nan 8.300 nan 0.000 0.545 353 A N 4.654 126.944 122.820 -0.883 0.000 2.238 353 A HA 0.518 4.837 4.320 -0.002 0.000 0.208 353 A C 1.192 178.390 177.584 -0.643 0.000 1.177 353 A CA 0.728 52.412 52.037 -0.588 0.000 0.804 353 A CB -1.174 17.535 19.000 -0.484 0.000 0.823 353 A HN 1.559 nan 8.150 nan 0.000 0.482 354 G N -1.384 106.774 108.800 -1.071 0.000 2.483 354 G HA2 0.020 3.979 3.960 -0.002 0.000 0.521 354 G HA3 0.020 3.979 3.960 -0.002 0.000 0.521 354 G C -0.766 173.693 174.900 -0.736 0.000 1.278 354 G CA -0.414 44.261 45.100 -0.708 0.000 0.965 354 G HN 0.523 nan 8.290 nan 0.000 0.504 355 I N 0.811 121.206 120.570 -0.292 0.000 2.509 355 I HA 0.367 4.536 4.170 -0.002 0.000 0.293 355 I C 0.509 176.603 176.117 -0.038 0.000 1.020 355 I CA -1.085 60.137 61.300 -0.129 0.000 1.088 355 I CB 1.956 40.029 38.000 0.122 0.000 1.267 355 I HN 0.294 nan 8.210 nan 0.000 0.430 356 K N 4.935 125.316 120.400 -0.032 0.000 2.380 356 K HA 0.214 4.533 4.320 -0.002 0.000 0.267 356 K C 0.401 177.103 176.600 0.170 0.000 0.990 356 K CA -0.034 56.270 56.287 0.028 0.000 0.946 356 K CB 0.357 32.862 32.500 0.007 0.000 0.937 356 K HN 0.536 nan 8.250 nan 0.000 0.491 357 R N 0.115 120.707 120.500 0.153 0.000 3.525 357 R HA -0.201 4.137 4.340 -0.002 0.000 0.276 357 R C 0.250 176.652 176.300 0.170 0.000 1.116 357 R CA 0.762 56.995 56.100 0.221 0.000 0.745 357 R CB -0.890 29.613 30.300 0.338 0.000 1.185 357 R HN 0.462 nan 8.270 nan 0.000 0.454 361 L N 6.636 127.903 121.223 0.073 0.000 2.418 361 L HA 0.294 4.633 4.340 -0.002 0.000 0.274 361 L C 0.587 177.362 176.870 -0.158 0.000 1.135 361 L CA 0.712 55.390 54.840 -0.270 0.000 0.870 361 L CB 0.563 42.437 42.059 -0.307 0.000 1.154 361 L HN 0.692 nan 8.230 nan 0.000 0.462 362 I N 1.468 121.935 120.570 -0.171 0.000 4.227 362 I HA 0.633 4.801 4.170 -0.002 0.000 0.334 362 I C 0.618 176.673 176.117 -0.103 0.000 1.341 362 I CA 0.080 61.328 61.300 -0.085 0.000 1.123 362 I CB 0.330 38.326 38.000 -0.006 0.000 1.097 362 I HN 0.591 nan 8.210 nan 0.000 0.399 363 G N 0.640 109.338 108.800 -0.169 0.000 2.632 363 G HA2 0.428 4.387 3.960 -0.002 0.000 0.292 363 G HA3 0.428 4.387 3.960 -0.002 0.000 0.292 363 G C -2.410 172.387 174.900 -0.171 0.000 1.465 363 G CA -0.246 44.771 45.100 -0.139 0.000 0.824 363 G HN 0.032 nan 8.290 nan 0.000 0.509 364 D N 0.388 120.717 120.400 -0.119 0.000 2.328 364 D HA 0.411 5.049 4.640 -0.002 0.000 0.243 364 D C -0.986 175.271 176.300 -0.071 0.000 1.324 364 D CA -0.170 53.769 54.000 -0.101 0.000 0.966 364 D CB 1.361 42.106 40.800 -0.092 0.000 1.324 364 D HN 0.281 nan 8.370 nan 0.000 0.549 365 V N 4.018 123.891 119.914 -0.067 0.000 2.409 365 V HA 0.391 4.509 4.120 -0.002 0.000 0.291 365 V C 0.350 176.415 176.094 -0.048 0.000 1.020 365 V CA -0.954 61.311 62.300 -0.057 0.000 0.848 365 V CB 1.425 33.209 31.823 -0.065 0.000 0.990 365 V HN 0.565 nan 8.190 nan 0.000 0.430 366 N N 3.655 122.332 118.700 -0.039 0.000 2.721 366 N HA -0.205 4.533 4.740 -0.002 0.000 0.249 366 N C 0.258 175.755 175.510 -0.022 0.000 1.072 366 N CA 1.205 54.236 53.050 -0.031 0.000 0.710 366 N CB -0.957 37.508 38.487 -0.037 0.000 0.993 366 N HN 0.972 nan 8.380 nan 0.000 0.547 367 D N -2.043 118.345 120.400 -0.020 0.000 3.041 367 D HA -0.210 4.429 4.640 -0.002 0.000 0.220 367 D C -0.107 176.194 176.300 0.001 0.000 1.157 367 D CA 0.959 54.955 54.000 -0.008 0.000 0.876 367 D CB -1.259 39.543 40.800 0.003 0.000 1.107 367 D HN 0.581 nan 8.370 nan 0.000 0.422 368 I N 1.238 121.799 120.570 -0.016 0.000 2.339 368 I HA 0.224 4.392 4.170 -0.002 0.000 0.290 368 I C 0.842 176.939 176.117 -0.033 0.000 0.994 368 I CA -0.658 60.637 61.300 -0.008 0.000 1.191 368 I CB 1.241 39.219 38.000 -0.035 0.000 1.343 368 I HN -0.200 nan 8.210 nan 0.000 0.458 369 L N 6.944 128.164 121.223 -0.005 0.000 2.349 369 L HA 0.461 4.799 4.340 -0.002 0.000 0.275 369 L C -0.463 176.343 176.870 -0.107 0.000 1.115 369 L CA -0.630 54.152 54.840 -0.097 0.000 0.820 369 L CB 1.215 43.266 42.059 -0.014 0.000 1.135 369 L HN 0.300 nan 8.230 nan 0.000 0.445 370 V N 3.465 123.216 119.914 -0.271 0.000 2.483 370 V HA 0.457 4.576 4.120 -0.002 0.000 0.297 370 V C -0.537 175.391 176.094 -0.276 0.000 1.027 370 V CA -0.476 61.733 62.300 -0.151 0.000 0.855 370 V CB 1.547 33.305 31.823 -0.108 0.000 0.995 370 V HN 0.390 nan 8.190 nan 0.000 0.424 371 F N 2.049 122.013 119.950 0.024 0.000 2.538 371 F HA 0.679 5.205 4.527 -0.002 0.000 0.325 371 F C -0.022 175.818 175.800 0.067 0.000 1.066 371 F CA -0.709 57.312 58.000 0.035 0.000 0.946 371 F CB 1.879 40.891 39.000 0.020 0.000 1.199 371 F HN 0.447 nan 8.300 nan 0.000 0.473 372 D N 0.901 121.472 120.400 0.285 0.000 2.505 372 D HA 0.273 4.911 4.640 -0.002 0.000 0.249 372 D C -1.791 174.633 176.300 0.205 0.000 1.082 372 D CA -0.261 53.899 54.000 0.267 0.000 0.839 372 D CB 1.378 42.333 40.800 0.259 0.000 1.317 372 D HN 0.542 nan 8.370 nan 0.000 0.497 373 D N 2.816 123.330 120.400 0.190 0.000 2.859 373 D HA 0.081 4.720 4.640 -0.002 0.000 0.223 373 D C 0.172 176.551 176.300 0.131 0.000 1.218 373 D CA -0.549 53.491 54.000 0.066 0.000 0.850 373 D CB 0.954 41.730 40.800 -0.040 0.000 1.656 373 D HN 0.371 nan 8.370 nan 0.000 0.484 374 F N 1.422 121.463 119.950 0.151 0.000 2.811 374 F HA 0.455 4.981 4.527 -0.002 0.000 0.301 374 F C 0.706 176.656 175.800 0.249 0.000 1.151 374 F CA -0.663 57.458 58.000 0.203 0.000 1.412 374 F CB -0.651 38.467 39.000 0.196 0.000 1.113 374 F HN 0.240 nan 8.300 nan 0.000 0.579 375 A N 2.215 125.022 122.820 -0.023 0.000 2.565 375 A HA 0.144 4.463 4.320 -0.002 0.000 0.237 375 A C 0.767 178.433 177.584 0.137 0.000 1.053 375 A CA 0.687 52.690 52.037 -0.057 0.000 0.755 375 A CB -0.548 18.344 19.000 -0.179 0.000 0.980 375 A HN 0.766 nan 8.150 nan 0.000 0.506 376 H N 0.872 119.984 119.070 0.071 0.000 3.474 376 H HA 0.234 4.789 4.556 -0.002 0.000 0.259 376 H C -0.422 175.071 175.328 0.275 0.000 1.164 376 H CA 0.387 56.533 56.048 0.164 0.000 1.078 376 H CB -0.569 29.287 29.762 0.157 0.000 1.957 376 H HN 0.998 nan 8.280 nan 0.000 0.765 377 H N -2.781 116.322 119.070 0.054 0.000 3.017 377 H HA 0.422 4.976 4.556 -0.002 0.000 0.346 377 H C -2.644 172.739 175.328 0.092 0.000 1.286 377 H CA -1.859 54.272 56.048 0.139 0.000 1.120 377 H CB 1.210 31.067 29.762 0.159 0.000 1.860 377 H HN -0.312 nan 8.280 nan 0.000 0.542 378 P HA -0.229 nan 4.420 nan 0.000 0.215 378 P C 1.452 178.762 177.300 0.016 0.000 1.157 378 P CA 3.056 66.233 63.100 0.129 0.000 0.874 378 P CB -0.141 31.641 31.700 0.137 0.000 0.790 379 T N -2.861 111.702 114.554 0.015 0.000 2.821 379 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 379 T C 1.918 176.504 174.700 -0.191 0.000 1.046 379 T CA 1.269 63.288 62.100 -0.135 0.000 1.139 379 T CB -1.185 67.404 68.868 -0.465 0.000 0.871 379 T HN 0.019 nan 8.240 nan 0.000 0.454 380 A N 1.475 124.029 122.820 -0.444 0.000 1.898 380 A HA 0.182 4.501 4.320 -0.002 0.000 0.216 380 A C 2.372 179.800 177.584 -0.259 0.000 1.181 380 A CA 1.170 52.953 52.037 -0.424 0.000 0.620 380 A CB -0.771 17.783 19.000 -0.744 0.000 0.819 380 A HN 0.578 nan 8.150 nan 0.000 0.442 381 I N -0.353 120.092 120.570 -0.209 0.000 2.226 381 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 381 I C 2.601 178.674 176.117 -0.073 0.000 1.100 381 I CA 1.712 62.952 61.300 -0.099 0.000 1.374 381 I CB -0.690 37.309 38.000 -0.001 0.000 1.057 381 I HN 0.247 nan 8.210 nan 0.000 0.413 382 T N -0.001 114.524 114.554 -0.048 0.000 2.635 382 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 382 T C 1.927 176.600 174.700 -0.045 0.000 1.040 382 T CA 2.230 64.314 62.100 -0.027 0.000 1.156 382 T CB -0.490 68.380 68.868 0.005 0.000 0.863 382 T HN 0.356 nan 8.240 nan 0.000 0.430 383 T N 1.630 116.151 114.554 -0.055 0.000 2.746 383 T HA -0.112 4.236 4.350 -0.002 0.000 0.267 383 T C 2.297 176.945 174.700 -0.088 0.000 1.039 383 T CA 1.642 63.707 62.100 -0.058 0.000 1.142 383 T CB -0.663 68.178 68.868 -0.046 0.000 0.866 383 T HN 0.403 nan 8.240 nan 0.000 0.444 384 T N 2.154 116.637 114.554 -0.119 0.000 2.746 384 T HA 0.069 4.418 4.350 -0.002 0.000 0.267 384 T C 1.946 176.570 174.700 -0.127 0.000 1.039 384 T CA 0.849 62.864 62.100 -0.142 0.000 1.142 384 T CB -0.356 68.412 68.868 -0.166 0.000 0.866 384 T HN 0.248 nan 8.240 nan 0.000 0.444 385 L N 0.658 121.819 121.223 -0.104 0.000 2.156 385 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 385 L C 2.464 179.280 176.870 -0.090 0.000 1.095 385 L CA 1.171 55.952 54.840 -0.098 0.000 0.770 385 L CB -0.465 41.545 42.059 -0.082 0.000 0.914 385 L HN 0.268 nan 8.230 nan 0.000 0.439 386 D N 0.133 120.488 120.400 -0.075 0.000 2.104 386 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 386 D C 2.173 178.427 176.300 -0.077 0.000 0.994 386 D CA 1.506 55.467 54.000 -0.065 0.000 0.830 386 D CB -0.053 40.717 40.800 -0.051 0.000 0.959 386 D HN 0.193 nan 8.370 nan 0.000 0.452 387 G N 0.006 108.751 108.800 -0.090 0.000 2.418 387 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 387 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 387 G C 1.722 176.540 174.900 -0.137 0.000 1.158 387 G CA 1.130 46.168 45.100 -0.104 0.000 0.771 387 G HN 0.437 nan 8.290 nan 0.000 0.545 388 A N 0.599 123.320 122.820 -0.165 0.000 1.902 388 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 388 A C 2.380 179.873 177.584 -0.152 0.000 1.181 388 A CA 1.909 53.817 52.037 -0.214 0.000 0.623 388 A CB -0.262 18.602 19.000 -0.227 0.000 0.818 388 A HN 0.218 nan 8.150 nan 0.000 0.443 389 K N 0.143 120.477 120.400 -0.110 0.000 2.097 389 K HA -0.071 4.247 4.320 -0.002 0.000 0.205 389 K C 1.867 178.426 176.600 -0.069 0.000 1.050 389 K CA 1.467 57.706 56.287 -0.082 0.000 0.938 389 K CB -0.322 32.137 32.500 -0.069 0.000 0.718 389 K HN 0.534 nan 8.250 nan 0.000 0.442 390 K N 0.897 121.255 120.400 -0.070 0.000 2.097 390 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 390 K C 2.201 178.769 176.600 -0.055 0.000 1.049 390 K CA 1.167 57.421 56.287 -0.055 0.000 0.933 390 K CB 0.008 32.477 32.500 -0.052 0.000 0.717 390 K HN 0.058 nan 8.250 nan 0.000 0.442 391 K N 0.969 121.323 120.400 -0.078 0.000 2.031 391 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 391 K C 1.621 178.192 176.600 -0.048 0.000 1.049 391 K CA 1.033 57.276 56.287 -0.074 0.000 0.939 391 K CB 0.163 32.584 32.500 -0.133 0.000 0.717 391 K HN 0.075 nan 8.250 nan 0.000 0.438 392 L N 0.429 121.616 121.223 -0.060 0.000 2.607 392 L HA 0.197 4.536 4.340 -0.002 0.000 0.228 392 L C 1.092 177.957 176.870 -0.008 0.000 1.123 392 L CA 0.214 55.042 54.840 -0.021 0.000 0.890 392 L CB 0.081 42.120 42.059 -0.033 0.000 1.103 392 L HN 0.356 nan 8.230 nan 0.000 0.468 393 A N 1.129 123.937 122.820 -0.020 0.000 5.295 393 A HA -0.357 3.961 4.320 -0.002 0.000 0.313 393 A C 1.048 178.623 177.584 -0.014 0.000 1.912 393 A CA 1.815 53.843 52.037 -0.014 0.000 0.714 393 A CB -1.502 17.496 19.000 -0.003 0.000 1.319 393 A HN 0.369 nan 8.150 nan 0.000 0.375 394 D N 1.270 121.667 120.400 -0.005 0.000 2.328 394 D HA 0.185 4.824 4.640 -0.002 0.000 0.221 394 D C 0.741 177.042 176.300 0.003 0.000 1.072 394 D CA 0.243 54.239 54.000 -0.007 0.000 0.850 394 D CB -0.143 40.655 40.800 -0.003 0.000 0.922 394 D HN 0.465 nan 8.370 nan 0.000 0.516 395 R N 1.113 121.623 120.500 0.017 0.000 2.623 395 R HA 0.137 4.476 4.340 -0.002 0.000 0.271 395 R C 0.758 177.075 176.300 0.027 0.000 1.043 395 R CA -0.203 55.921 56.100 0.041 0.000 1.083 395 R CB 0.989 31.331 30.300 0.070 0.000 0.974 395 R HN -0.034 nan 8.270 nan 0.000 0.436 396 R N 2.404 122.931 120.500 0.046 0.000 2.489 396 R HA 0.035 4.374 4.340 -0.002 0.000 0.287 396 R C -0.857 175.464 176.300 0.035 0.000 1.053 396 R CA -0.205 55.897 56.100 0.002 0.000 1.036 396 R CB 0.351 30.674 30.300 0.038 0.000 0.966 396 R HN 0.257 nan 8.270 nan 0.000 0.432 397 L N 6.699 127.874 121.223 -0.080 0.000 2.319 397 L HA 0.416 4.754 4.340 -0.002 0.000 0.281 397 L C -1.752 175.065 176.870 -0.088 0.000 1.005 397 L CA -0.471 54.362 54.840 -0.012 0.000 0.828 397 L CB 1.027 43.055 42.059 -0.051 0.000 1.227 397 L HN 0.590 nan 8.230 nan 0.000 0.415 398 W N 4.992 126.321 121.300 0.049 0.000 2.349 398 W HA 0.737 5.397 4.660 -0.001 0.000 0.309 398 W C 0.043 176.557 176.519 -0.008 0.000 1.083 398 W CA -0.557 56.817 57.345 0.049 0.000 1.224 398 W CB 1.548 31.049 29.460 0.068 0.000 1.256 398 W HN 0.737 nan 8.180 nan 0.000 0.461 399 A N 5.125 128.017 122.820 0.119 0.000 2.274 399 A HA 0.770 5.089 4.320 -0.002 0.000 0.309 399 A C -0.786 176.787 177.584 -0.018 0.000 1.226 399 A CA -0.598 51.436 52.037 -0.005 0.000 0.853 399 A CB 0.243 19.153 19.000 -0.150 0.000 1.146 399 A HN 0.663 nan 8.150 nan 0.000 0.518 400 I N 3.996 124.578 120.570 0.020 0.000 2.411 400 I HA 0.360 4.529 4.170 -0.002 0.000 0.284 400 I C -0.887 175.342 176.117 0.187 0.000 1.012 400 I CA -0.014 61.328 61.300 0.070 0.000 1.119 400 I CB 1.140 39.159 38.000 0.032 0.000 1.261 400 I HN 0.497 nan 8.210 nan 0.000 0.448 401 I N 5.695 126.331 120.570 0.110 0.000 2.466 401 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 401 I C -0.123 176.068 176.117 0.124 0.000 1.026 401 I CA -0.536 60.806 61.300 0.070 0.000 1.078 401 I CB 2.213 40.010 38.000 -0.338 0.000 1.249 401 I HN 0.576 nan 8.210 nan 0.000 0.429 402 E N 8.784 128.848 120.200 -0.227 0.000 2.042 402 E HA 0.335 4.684 4.350 -0.002 0.000 0.260 402 E C -2.416 174.217 176.600 0.055 0.000 0.975 402 E CA -1.932 54.275 56.400 -0.321 0.000 0.799 402 E CB 1.041 30.068 29.700 -1.121 0.000 1.131 402 E HN 0.255 nan 8.360 nan 0.000 0.423 403 P HA 0.039 nan 4.420 nan 0.000 0.272 403 P C -0.634 176.817 177.300 0.252 0.000 1.223 403 P CA -0.269 63.073 63.100 0.403 0.000 0.784 403 P CB 0.645 32.698 31.700 0.587 0.000 0.923 404 R N 1.958 122.563 120.500 0.175 0.000 2.351 404 R HA 0.186 4.524 4.340 -0.002 0.000 0.318 404 R C -0.135 176.022 176.300 -0.240 0.000 1.055 404 R CA -0.039 55.993 56.100 -0.113 0.000 0.968 404 R CB -0.151 29.930 30.300 -0.364 0.000 0.974 404 R HN 0.457 nan 8.270 nan 0.000 0.439 405 S N 3.273 118.606 115.700 -0.612 0.000 2.568 405 S HA 0.080 4.549 4.470 -0.002 0.000 0.282 405 S C -0.140 174.029 174.600 -0.719 0.000 1.338 405 S CA -0.148 57.174 58.200 -1.463 0.000 1.045 405 S CB 0.643 63.010 63.200 -1.387 0.000 0.873 405 S HN 0.671 nan 8.310 nan 0.000 0.516 406 N N 0.434 118.728 118.700 -0.677 0.000 2.431 406 N HA 0.284 5.023 4.740 -0.002 0.000 0.275 406 N C -0.474 175.036 175.510 0.000 0.000 1.091 406 N CA -0.360 52.600 53.050 -0.150 0.000 0.922 406 N CB 1.382 39.875 38.487 0.010 0.000 1.666 406 N HN 0.628 nan 8.380 nan 0.000 0.484 412 I N 1.098 121.652 120.570 -0.027 0.000 2.533 412 I HA 0.724 4.893 4.170 -0.002 0.000 0.284 412 I C 0.854 176.967 176.117 -0.007 0.000 1.109 412 I CA -0.551 60.746 61.300 -0.004 0.000 1.412 412 I CB -1.304 36.710 38.000 0.025 0.000 1.396 412 I HN 0.892 nan 8.210 nan 0.000 0.543 413 H N 2.055 121.119 119.070 -0.009 0.000 2.913 413 H HA 0.553 5.108 4.556 -0.002 0.000 0.365 413 H C 1.621 176.939 175.328 -0.017 0.000 1.155 413 H CA 0.650 56.688 56.048 -0.015 0.000 1.417 413 H CB -0.072 29.681 29.762 -0.016 0.000 1.386 413 H HN 1.560 nan 8.280 nan 0.000 0.614 414 Q N 0.633 120.414 119.800 -0.030 0.000 2.112 414 Q HA -0.178 4.160 4.340 -0.002 0.000 0.206 414 Q C 1.844 177.804 176.000 -0.066 0.000 0.987 414 Q CA 2.130 57.902 55.803 -0.051 0.000 0.858 414 Q CB -0.611 28.089 28.738 -0.064 0.000 0.905 414 Q HN 0.921 nan 8.270 nan 0.000 0.420 415 D N -0.138 120.231 120.400 -0.052 0.000 2.384 415 D HA -0.029 4.609 4.640 -0.002 0.000 0.222 415 D C 1.909 178.193 176.300 -0.026 0.000 0.976 415 D CA 0.999 54.969 54.000 -0.049 0.000 0.915 415 D CB -0.129 40.652 40.800 -0.032 0.000 0.896 415 D HN 0.515 nan 8.370 nan 0.000 0.523 416 S N 0.013 115.707 115.700 -0.010 0.000 2.370 416 S HA -0.107 4.362 4.470 -0.002 0.000 0.226 416 S C 2.031 176.662 174.600 0.051 0.000 1.033 416 S CA 0.553 58.769 58.200 0.026 0.000 1.011 416 S CB -0.115 63.109 63.200 0.040 0.000 0.852 416 S HN 0.309 nan 8.310 nan 0.000 0.457 417 L N 0.955 122.187 121.223 0.016 0.000 1.994 417 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 417 L C 2.800 179.742 176.870 0.120 0.000 1.071 417 L CA 1.387 56.251 54.840 0.039 0.000 0.745 417 L CB -0.669 41.261 42.059 -0.215 0.000 0.892 417 L HN 0.339 nan 8.230 nan 0.000 0.431 418 A N -0.655 122.154 122.820 -0.018 0.000 1.933 418 A HA -0.281 4.037 4.320 -0.002 0.000 0.218 418 A C 2.169 179.846 177.584 0.154 0.000 1.175 418 A CA 1.817 53.919 52.037 0.108 0.000 0.628 418 A CB -0.541 18.452 19.000 -0.012 0.000 0.814 418 A HN 0.431 nan 8.150 nan 0.000 0.444 419 Q N 1.001 120.852 119.800 0.085 0.000 2.124 419 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 419 Q C 2.098 178.151 176.000 0.089 0.000 0.977 419 Q CA 2.470 58.314 55.803 0.069 0.000 0.850 419 Q CB -0.578 28.184 28.738 0.041 0.000 0.901 419 Q HN 0.728 nan 8.270 nan 0.000 0.429 420 S N -1.117 114.659 115.700 0.127 0.000 2.447 420 S HA 0.003 4.471 4.470 -0.002 0.000 0.233 420 S C 1.638 176.294 174.600 0.094 0.000 1.006 420 S CA 0.750 59.016 58.200 0.111 0.000 0.957 420 S CB -0.256 63.026 63.200 0.136 0.000 0.773 420 S HN 0.434 nan 8.310 nan 0.000 0.507 421 A N 1.562 124.469 122.820 0.145 0.000 2.379 421 A HA 0.295 4.614 4.320 -0.002 0.000 0.236 421 A C 2.056 179.654 177.584 0.023 0.000 1.272 421 A CA 0.628 52.702 52.037 0.062 0.000 0.886 421 A CB -1.017 18.035 19.000 0.087 0.000 0.962 421 A HN 0.702 nan 8.150 nan 0.000 0.504 422 T N -1.346 113.225 114.554 0.029 0.000 2.803 422 T HA -0.155 4.194 4.350 -0.002 0.000 0.269 422 T C 1.630 176.305 174.700 -0.040 0.000 1.052 422 T CA 1.533 63.632 62.100 -0.002 0.000 1.136 422 T CB -0.572 68.296 68.868 0.001 0.000 0.864 422 T HN 0.347 nan 8.240 nan 0.000 0.467 423 L N 0.806 122.002 121.223 -0.046 0.000 2.465 423 L HA 0.301 4.640 4.340 -0.002 0.000 0.224 423 L C 1.862 178.675 176.870 -0.096 0.000 1.145 423 L CA -0.042 54.757 54.840 -0.067 0.000 0.834 423 L CB -0.754 41.269 42.059 -0.060 0.000 0.944 423 L HN 0.378 nan 8.230 nan 0.000 0.451 424 A N -0.164 122.593 122.820 -0.105 0.000 2.386 424 A HA 0.050 4.369 4.320 -0.002 0.000 0.248 424 A C 0.759 178.213 177.584 -0.217 0.000 1.082 424 A CA -0.312 51.639 52.037 -0.144 0.000 0.789 424 A CB 0.331 19.250 19.000 -0.135 0.000 1.025 424 A HN 0.134 nan 8.150 nan 0.000 0.490 425 D N -0.354 119.855 120.400 -0.317 0.000 2.162 425 D HA 0.016 4.655 4.640 -0.002 0.000 0.205 425 D C -0.097 175.680 176.300 -0.871 0.000 0.964 425 D CA 1.363 55.036 54.000 -0.544 0.000 0.847 425 D CB 0.052 40.516 40.800 -0.559 0.000 0.988 425 D HN 0.637 nan 8.370 nan 0.000 0.480 426 H N -0.697 118.110 119.070 -0.440 0.000 2.806 426 H HA 0.376 4.931 4.556 -0.002 0.000 0.367 426 H C -0.643 174.570 175.328 -0.192 0.000 1.136 426 H CA -0.241 55.575 56.048 -0.387 0.000 1.178 426 H CB 1.998 31.310 29.762 -0.750 0.000 1.718 426 H HN -0.225 nan 8.280 nan 0.000 0.540 427 T N 3.747 118.303 114.554 0.003 0.000 2.841 427 T HA 0.426 4.775 4.350 -0.002 0.000 0.285 427 T C 0.110 174.776 174.700 -0.056 0.000 0.991 427 T CA -0.707 61.332 62.100 -0.102 0.000 0.966 427 T CB 1.018 69.730 68.868 -0.261 0.000 0.962 427 T HN 0.251 nan 8.240 nan 0.000 0.438 428 L N 3.206 124.387 121.223 -0.071 0.000 2.316 428 L HA 0.545 4.884 4.340 -0.002 0.000 0.280 428 L C -0.970 175.919 176.870 0.032 0.000 1.006 428 L CA -0.837 54.014 54.840 0.018 0.000 0.836 428 L CB 1.170 43.246 42.059 0.028 0.000 1.221 428 L HN 0.603 nan 8.230 nan 0.000 0.418 429 W N 2.052 123.440 121.300 0.148 0.000 2.449 429 W HA 0.400 5.058 4.660 -0.003 0.000 0.331 429 W C -0.365 176.305 176.519 0.252 0.000 1.119 429 W CA -0.292 57.158 57.345 0.175 0.000 1.240 429 W CB 1.066 30.580 29.460 0.090 0.000 1.251 429 W HN 0.251 nan 8.180 nan 0.000 0.576 430 Y N 2.278 122.806 120.300 0.380 0.000 2.341 430 Y HA 0.385 4.934 4.550 -0.002 0.000 0.338 430 Y C -0.805 175.238 175.900 0.238 0.000 0.965 430 Y CA -1.778 56.492 58.100 0.282 0.000 1.108 430 Y CB 1.222 39.877 38.460 0.325 0.000 1.180 430 Y HN 0.517 nan 8.280 nan 0.000 0.458 431 E N 8.807 128.781 120.200 -0.377 0.000 2.218 431 E HA 0.446 4.795 4.350 -0.002 0.000 0.263 431 E C -2.918 173.289 176.600 -0.655 0.000 0.879 431 E CA -2.797 53.380 56.400 -0.372 0.000 0.762 431 E CB 1.669 31.272 29.700 -0.163 0.000 1.166 431 E HN 0.341 nan 8.360 nan 0.000 0.415 432 P HA 0.079 nan 4.420 nan 0.000 0.280 432 P C -0.547 176.727 177.300 -0.043 0.000 1.244 432 P CA -0.387 62.517 63.100 -0.327 0.000 0.784 432 P CB 1.096 32.756 31.700 -0.067 0.000 0.913 433 T N 2.514 117.100 114.554 0.053 0.000 2.908 433 T HA 0.299 4.647 4.350 -0.002 0.000 0.301 433 T C 1.496 176.245 174.700 0.082 0.000 1.019 433 T CA 1.722 63.865 62.100 0.072 0.000 1.152 433 T CB -0.300 68.628 68.868 0.100 0.000 0.966 433 T HN 0.806 nan 8.240 nan 0.000 0.540 434 G N 2.771 111.608 108.800 0.062 0.000 2.268 434 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.240 434 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.240 434 G C 0.386 175.314 174.900 0.046 0.000 1.010 434 G CA -0.091 45.045 45.100 0.060 0.000 0.618 434 G HN 0.658 nan 8.290 nan 0.000 0.516 435 L N 1.342 122.599 121.223 0.057 0.000 3.186 435 L HA 0.408 4.747 4.340 -0.002 0.000 0.292 435 L C 0.043 176.990 176.870 0.127 0.000 1.303 435 L CA -0.658 54.215 54.840 0.056 0.000 0.940 435 L CB 0.748 42.831 42.059 0.039 0.000 1.358 435 L HN 0.112 nan 8.230 nan 0.000 0.581 436 E N 1.300 121.561 120.200 0.101 0.000 2.398 436 E HA -0.006 4.342 4.350 -0.002 0.000 0.263 436 E C 0.149 176.872 176.600 0.205 0.000 1.046 436 E CA 0.376 56.842 56.400 0.111 0.000 0.908 436 E CB 0.451 30.159 29.700 0.013 0.000 0.963 436 E HN 0.343 nan 8.360 nan 0.000 0.431 437 W N 1.335 122.600 121.300 -0.058 0.000 1.686 437 W HA 0.434 5.093 4.660 -0.002 0.000 0.263 437 W C 0.130 176.619 176.519 -0.050 0.000 0.860 437 W CA -0.247 57.070 57.345 -0.046 0.000 1.635 437 W CB -0.518 28.922 29.460 -0.033 0.000 0.998 437 W HN 0.756 nan 8.180 nan 0.000 0.464 438 G N 2.193 110.798 108.800 -0.324 0.000 2.157 438 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.239 438 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.239 438 G C 0.542 175.093 174.900 -0.581 0.000 0.982 438 G CA 0.375 45.260 45.100 -0.359 0.000 0.650 438 G HN 0.303 nan 8.290 nan 0.000 0.527 439 L N 1.003 121.678 121.223 -0.912 0.000 2.017 439 L HA 0.211 4.549 4.340 -0.002 0.000 0.208 439 L C 2.642 179.197 176.870 -0.525 0.000 1.073 439 L CA 3.204 57.515 54.840 -0.882 0.000 0.745 439 L CB -0.485 41.005 42.059 -0.948 0.000 0.894 439 L HN 0.382 nan 8.230 nan 0.000 0.432 440 K N -0.716 119.465 120.400 -0.365 0.000 2.057 440 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 440 K C 1.902 178.371 176.600 -0.218 0.000 1.049 440 K CA 1.796 57.942 56.287 -0.236 0.000 0.931 440 K CB -0.010 32.404 32.500 -0.143 0.000 0.714 440 K HN 0.341 nan 8.250 nan 0.000 0.440 441 E N 0.110 120.178 120.200 -0.219 0.000 2.077 441 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 441 E C 1.913 178.395 176.600 -0.196 0.000 0.989 441 E CA 1.522 57.817 56.400 -0.175 0.000 0.800 441 E CB -0.205 29.403 29.700 -0.153 0.000 0.746 441 E HN 0.361 nan 8.360 nan 0.000 0.452 442 V N -0.745 119.009 119.914 -0.267 0.000 2.407 442 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 442 V C 1.945 177.878 176.094 -0.267 0.000 1.055 442 V CA 1.248 63.392 62.300 -0.259 0.000 1.049 442 V CB -0.486 31.153 31.823 -0.307 0.000 0.662 442 V HN 0.114 nan 8.190 nan 0.000 0.455 443 I N 1.192 121.555 120.570 -0.345 0.000 2.193 443 I HA -0.107 4.062 4.170 -0.002 0.000 0.240 443 I C 2.450 178.473 176.117 -0.156 0.000 1.084 443 I CA 1.798 62.908 61.300 -0.316 0.000 1.365 443 I CB -1.471 36.250 38.000 -0.465 0.000 1.064 443 I HN 0.316 nan 8.210 nan 0.000 0.410 444 D N 1.124 121.444 120.400 -0.132 0.000 2.117 444 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 444 D C 1.891 178.151 176.300 -0.067 0.000 0.987 444 D CA 1.038 54.994 54.000 -0.074 0.000 0.829 444 D CB -0.376 40.386 40.800 -0.065 0.000 0.961 444 D HN 0.260 nan 8.370 nan 0.000 0.460 445 N N 0.586 119.234 118.700 -0.086 0.000 2.166 445 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 445 N C 1.676 177.151 175.510 -0.059 0.000 1.019 445 N CA 1.175 54.184 53.050 -0.069 0.000 0.856 445 N CB -0.334 38.106 38.487 -0.078 0.000 0.993 445 N HN 0.141 nan 8.380 nan 0.000 0.426 446 A N 0.449 123.226 122.820 -0.072 0.000 1.898 446 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 446 A C 2.340 179.906 177.584 -0.030 0.000 1.181 446 A CA 2.181 54.186 52.037 -0.054 0.000 0.620 446 A CB -1.163 17.795 19.000 -0.069 0.000 0.819 446 A HN 0.491 nan 8.150 nan 0.000 0.442 447 T N -2.158 112.382 114.554 -0.024 0.000 2.915 447 T HA -0.033 4.315 4.350 -0.002 0.000 0.269 447 T C 1.717 176.412 174.700 -0.008 0.000 1.071 447 T CA 1.186 63.283 62.100 -0.004 0.000 1.132 447 T CB -0.281 68.596 68.868 0.014 0.000 0.878 447 T HN 0.171 nan 8.240 nan 0.000 0.479 448 I N 2.136 122.696 120.570 -0.016 0.000 2.286 448 I HA 0.094 4.263 4.170 -0.002 0.000 0.245 448 I C 2.997 179.105 176.117 -0.015 0.000 1.104 448 I CA 1.086 62.377 61.300 -0.015 0.000 1.397 448 I CB -1.506 36.482 38.000 -0.019 0.000 1.072 448 I HN 0.385 nan 8.210 nan 0.000 0.417 449 A N 0.046 122.855 122.820 -0.019 0.000 2.066 449 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 449 A C 0.888 178.464 177.584 -0.014 0.000 1.157 449 A CA 0.937 52.963 52.037 -0.018 0.000 0.670 449 A CB -0.195 18.791 19.000 -0.023 0.000 0.804 449 A HN 0.428 nan 8.150 nan 0.000 0.453 450 N N -1.071 117.622 118.700 -0.012 0.000 2.710 450 N HA 0.221 4.960 4.740 -0.002 0.000 0.244 450 N C -2.681 172.825 175.510 -0.006 0.000 1.321 450 N CA -0.864 52.181 53.050 -0.009 0.000 0.758 450 N CB 1.480 39.963 38.487 -0.007 0.000 1.284 450 N HN -0.084 nan 8.380 nan 0.000 0.530 451 P HA -0.146 nan 4.420 nan 0.000 0.220 451 P C 1.491 178.785 177.300 -0.009 0.000 1.144 451 P CA 1.219 64.315 63.100 -0.007 0.000 0.800 451 P CB 0.323 32.018 31.700 -0.008 0.000 0.772 452 S N -0.147 115.546 115.700 -0.010 0.000 2.507 452 S HA -0.127 4.341 4.470 -0.002 0.000 0.235 452 S C 1.714 176.307 174.600 -0.013 0.000 0.988 452 S CA 0.707 58.898 58.200 -0.014 0.000 0.944 452 S CB -1.506 61.686 63.200 -0.013 0.000 0.762 452 S HN 0.362 nan 8.310 nan 0.000 0.526 453 I N -1.521 119.047 120.570 -0.002 0.000 3.564 453 I HA 0.413 4.581 4.170 -0.002 0.000 0.294 453 I C 1.219 177.340 176.117 0.007 0.000 1.289 453 I CA 0.208 61.514 61.300 0.010 0.000 1.325 453 I CB -1.248 36.770 38.000 0.029 0.000 1.039 453 I HN 0.446 nan 8.210 nan 0.000 0.474 454 G N 1.641 110.435 108.800 -0.010 0.000 2.553 454 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.242 454 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.242 454 G C -0.196 174.698 174.900 -0.010 0.000 1.277 454 G CA 0.060 45.141 45.100 -0.032 0.000 0.910 454 G HN 0.571 nan 8.290 nan 0.000 0.576 455 S N 0.801 116.477 115.700 -0.039 0.000 2.399 455 S HA 0.605 5.073 4.470 -0.002 0.000 0.301 455 S C -0.025 174.611 174.600 0.060 0.000 1.093 455 S CA 0.191 58.397 58.200 0.010 0.000 1.077 455 S CB -0.029 63.167 63.200 -0.007 0.000 0.980 455 S HN 0.596 nan 8.310 nan 0.000 0.494 456 Q N 3.151 123.018 119.800 0.112 0.000 2.315 456 Q HA 0.442 4.781 4.340 -0.002 0.000 0.273 456 Q C -1.286 174.837 176.000 0.204 0.000 1.053 456 Q CA -0.853 55.071 55.803 0.202 0.000 0.817 456 Q CB 2.456 31.398 28.738 0.339 0.000 1.326 456 Q HN 0.828 nan 8.270 nan 0.000 0.423 457 Q N -0.484 119.465 119.800 0.248 0.000 2.416 457 Q HA 0.745 5.083 4.340 -0.002 0.000 0.281 457 Q C -1.348 174.817 176.000 0.275 0.000 1.067 457 Q CA -0.979 54.939 55.803 0.192 0.000 0.809 457 Q CB 1.961 30.758 28.738 0.098 0.000 1.418 457 Q HN 0.334 nan 8.270 nan 0.000 0.411 458 V N 2.411 122.435 119.914 0.183 0.000 2.417 458 V HA 0.450 4.569 4.120 -0.002 0.000 0.291 458 V C -0.672 175.510 176.094 0.147 0.000 1.024 458 V CA -0.613 61.800 62.300 0.189 0.000 0.861 458 V CB 1.071 32.921 31.823 0.045 0.000 0.985 458 V HN 0.616 nan 8.190 nan 0.000 0.436 459 L N 3.476 124.823 121.223 0.207 0.000 2.322 459 L HA 0.584 4.922 4.340 -0.002 0.000 0.269 459 L C 0.920 177.950 176.870 0.267 0.000 1.012 459 L CA 0.238 55.202 54.840 0.206 0.000 0.815 459 L CB 2.241 44.422 42.059 0.204 0.000 1.295 459 L HN 0.726 nan 8.230 nan 0.000 0.438 460 S N -2.027 113.815 115.700 0.237 0.000 2.578 460 S HA 0.317 4.786 4.470 -0.002 0.000 0.231 460 S C 0.133 174.971 174.600 0.397 0.000 0.994 460 S CA 0.135 58.474 58.200 0.232 0.000 0.956 460 S CB -0.051 63.220 63.200 0.119 0.000 0.870 460 S HN 0.600 nan 8.310 nan 0.000 0.494 461 S N -0.447 115.490 115.700 0.395 0.000 2.536 461 S HA 0.577 5.046 4.470 -0.002 0.000 0.271 461 S C 0.521 175.167 174.600 0.077 0.000 1.134 461 S CA -0.600 57.768 58.200 0.281 0.000 0.897 461 S CB 1.410 64.702 63.200 0.153 0.000 1.094 461 S HN -0.057 nan 8.310 nan 0.000 0.473 462 V N 1.665 121.490 119.914 -0.147 0.000 2.407 462 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 462 V C 2.091 178.097 176.094 -0.147 0.000 1.055 462 V CA 2.180 64.308 62.300 -0.286 0.000 1.049 462 V CB -0.762 30.827 31.823 -0.391 0.000 0.662 462 V HN 0.913 nan 8.190 nan 0.000 0.455 463 D N 0.107 120.463 120.400 -0.073 0.000 2.123 463 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 463 D C 1.905 178.194 176.300 -0.018 0.000 0.992 463 D CA 1.542 55.515 54.000 -0.045 0.000 0.833 463 D CB -0.289 40.502 40.800 -0.015 0.000 0.954 463 D HN 0.421 nan 8.370 nan 0.000 0.455 464 D N 0.297 120.710 120.400 0.022 0.000 2.117 464 D HA -0.071 4.567 4.640 -0.002 0.000 0.197 464 D C 2.330 178.669 176.300 0.066 0.000 0.987 464 D CA 0.304 54.340 54.000 0.060 0.000 0.829 464 D CB -0.241 40.617 40.800 0.097 0.000 0.961 464 D HN 0.283 nan 8.370 nan 0.000 0.460 465 I N 0.618 121.204 120.570 0.026 0.000 2.179 465 I HA -0.239 3.929 4.170 -0.002 0.000 0.242 465 I C 2.358 178.447 176.117 -0.046 0.000 1.088 465 I CA 0.794 62.092 61.300 -0.004 0.000 1.357 465 I CB -0.139 37.827 38.000 -0.057 0.000 1.051 465 I HN -0.040 nan 8.210 nan 0.000 0.409 466 I N 0.486 120.996 120.570 -0.101 0.000 2.226 466 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 466 I C 2.531 178.594 176.117 -0.089 0.000 1.100 466 I CA 1.428 62.652 61.300 -0.126 0.000 1.374 466 I CB -0.387 37.528 38.000 -0.142 0.000 1.057 466 I HN 0.148 nan 8.210 nan 0.000 0.413 467 K N -0.277 120.095 120.400 -0.047 0.000 2.057 467 K HA -0.263 4.055 4.320 -0.002 0.000 0.207 467 K C 2.149 178.727 176.600 -0.038 0.000 1.049 467 K CA 1.776 58.035 56.287 -0.046 0.000 0.931 467 K CB -0.393 32.096 32.500 -0.018 0.000 0.714 467 K HN 0.389 nan 8.250 nan 0.000 0.440 468 H N 0.753 119.793 119.070 -0.051 0.000 2.319 468 H HA -0.090 4.464 4.556 -0.002 0.000 0.299 468 H C 1.959 177.217 175.328 -0.116 0.000 1.092 468 H CA 1.655 57.714 56.048 0.018 0.000 1.302 468 H CB 0.195 29.995 29.762 0.063 0.000 1.373 468 H HN 0.029 nan 8.280 nan 0.000 0.497 469 I N -0.080 120.438 120.570 -0.085 0.000 2.179 469 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 469 I C 2.556 178.471 176.117 -0.337 0.000 1.088 469 I CA 0.912 61.982 61.300 -0.383 0.000 1.357 469 I CB -1.292 36.484 38.000 -0.373 0.000 1.051 469 I HN 0.482 nan 8.210 nan 0.000 0.409 470 C N 0.489 119.652 119.300 -0.228 0.000 2.422 470 C HA -0.136 4.323 4.460 -0.002 0.000 0.279 470 C C 2.972 177.831 174.990 -0.219 0.000 1.305 470 C CA 1.278 60.178 59.018 -0.197 0.000 1.757 470 C CB -1.074 26.576 27.740 -0.150 0.000 1.962 470 C HN 0.533 nan 8.230 nan 0.000 0.499 471 T N -1.138 113.249 114.554 -0.279 0.000 2.809 471 T HA -0.082 4.267 4.350 -0.002 0.000 0.260 471 T C 1.615 176.027 174.700 -0.480 0.000 1.039 471 T CA 1.228 63.079 62.100 -0.414 0.000 1.141 471 T CB -0.234 68.292 68.868 -0.570 0.000 0.869 471 T HN 0.618 nan 8.240 nan 0.000 0.437 472 H N 0.020 118.943 119.070 -0.245 0.000 2.639 472 H HA 0.533 5.087 4.556 -0.002 0.000 0.267 472 H C 1.144 176.449 175.328 -0.038 0.000 0.958 472 H CA 0.071 56.041 56.048 -0.131 0.000 1.221 472 H CB 0.010 29.714 29.762 -0.096 0.000 1.446 472 H HN 0.285 nan 8.280 nan 0.000 0.512 473 A N 2.137 124.842 122.820 -0.193 0.000 2.407 473 A HA 0.370 4.689 4.320 -0.002 0.000 0.248 473 A C 0.291 177.876 177.584 0.001 0.000 1.082 473 A CA 0.028 51.977 52.037 -0.147 0.000 0.785 473 A CB 0.627 19.298 19.000 -0.549 0.000 1.020 473 A HN 0.067 nan 8.150 nan 0.000 0.489 474 K N 0.152 120.617 120.400 0.109 0.000 2.480 474 K HA 0.643 4.961 4.320 -0.002 0.000 0.258 474 K C -0.219 176.423 176.600 0.071 0.000 0.990 474 K CA -0.450 55.879 56.287 0.070 0.000 0.857 474 K CB 1.714 34.270 32.500 0.093 0.000 1.384 474 K HN 0.939 nan 8.250 nan 0.000 0.446 475 A N 0.230 123.074 122.820 0.041 0.000 2.591 475 A HA 0.320 4.639 4.320 -0.002 0.000 0.244 475 A C 1.243 178.862 177.584 0.059 0.000 1.031 475 A CA 1.830 53.888 52.037 0.036 0.000 0.767 475 A CB -1.034 17.979 19.000 0.022 0.000 0.942 475 A HN 1.019 nan 8.150 nan 0.000 0.514 476 G N 2.258 111.094 108.800 0.061 0.000 2.279 476 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.223 476 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.223 476 G C 0.065 175.031 174.900 0.110 0.000 1.015 476 G CA 0.336 45.481 45.100 0.074 0.000 0.621 476 G HN 0.843 nan 8.290 nan 0.000 0.506 477 D N 1.220 121.709 120.400 0.148 0.000 2.361 477 D HA 0.613 5.252 4.640 -0.002 0.000 0.239 477 D C 0.627 177.056 176.300 0.216 0.000 1.200 477 D CA 1.134 55.273 54.000 0.232 0.000 0.915 477 D CB 1.180 42.200 40.800 0.366 0.000 1.170 477 D HN 0.941 nan 8.370 nan 0.000 0.444 478 A N 1.057 124.047 122.820 0.282 0.000 2.386 478 A HA 0.618 4.936 4.320 -0.002 0.000 0.311 478 A C -1.129 176.659 177.584 0.341 0.000 1.068 478 A CA -0.668 51.547 52.037 0.295 0.000 0.743 478 A CB 1.021 20.203 19.000 0.303 0.000 1.258 478 A HN 0.365 nan 8.150 nan 0.000 0.429 479 I N 2.493 123.238 120.570 0.291 0.000 2.406 479 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 479 I C -0.623 175.649 176.117 0.259 0.000 0.999 479 I CA -0.754 60.688 61.300 0.236 0.000 1.124 479 I CB 1.197 39.239 38.000 0.070 0.000 1.289 479 I HN 0.258 nan 8.210 nan 0.000 0.441 480 V N 7.301 127.333 119.914 0.196 0.000 2.350 480 V HA 0.480 4.599 4.120 -0.002 0.000 0.285 480 V C 0.488 176.648 176.094 0.110 0.000 1.014 480 V CA -0.409 61.986 62.300 0.159 0.000 0.831 480 V CB 1.738 33.591 31.823 0.051 0.000 1.000 480 V HN 0.497 nan 8.190 nan 0.000 0.433 484 N N 1.192 119.968 118.700 0.127 0.000 2.459 484 N HA 0.135 4.873 4.740 -0.002 0.000 0.181 484 N C 0.640 176.209 175.510 0.098 0.000 1.046 484 N CA 1.449 54.508 53.050 0.015 0.000 0.904 484 N CB -0.278 37.848 38.487 -0.601 0.000 0.964 484 N HN 0.972 nan 8.380 nan 0.000 0.444 485 G N -1.229 107.670 108.800 0.166 0.000 3.195 485 G HA2 0.457 4.416 3.960 -0.002 0.000 0.217 485 G HA3 0.457 4.416 3.960 -0.002 0.000 0.217 485 G C 0.532 175.644 174.900 0.353 0.000 1.166 485 G CA -0.118 45.119 45.100 0.229 0.000 0.812 485 G HN 0.109 nan 8.290 nan 0.000 0.617 486 G N -0.955 108.127 108.800 0.470 0.000 2.744 486 G HA2 0.213 4.172 3.960 -0.002 0.000 0.211 486 G HA3 0.213 4.172 3.960 -0.002 0.000 0.211 486 G C 0.639 175.859 174.900 0.534 0.000 1.143 486 G CA 0.543 45.979 45.100 0.559 0.000 0.788 486 G HN 0.995 nan 8.290 nan 0.000 0.534 487 F N 1.091 121.117 119.950 0.128 0.000 2.969 487 F HA -0.261 4.264 4.527 -0.002 0.000 0.273 487 F C 0.794 176.388 175.800 -0.343 0.000 0.986 487 F CA 0.522 58.479 58.000 -0.072 0.000 0.926 487 F CB -1.954 37.048 39.000 0.004 0.000 0.887 487 F HN 0.590 nan 8.300 nan 0.000 0.816 488 E N -0.963 118.839 120.200 -0.662 0.000 2.660 488 E HA -0.255 4.094 4.350 -0.002 0.000 0.260 488 E C 1.272 177.723 176.600 -0.250 0.000 1.122 488 E CA 1.011 56.922 56.400 -0.815 0.000 0.755 488 E CB -1.491 27.991 29.700 -0.364 0.000 1.345 488 E HN 1.623 nan 8.360 nan 0.000 0.421 489 G N 0.081 108.883 108.800 0.003 0.000 2.160 489 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.251 489 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.251 489 G C 0.670 175.579 174.900 0.014 0.000 1.008 489 G CA 0.373 45.562 45.100 0.148 0.000 0.724 489 G HN 0.516 nan 8.290 nan 0.000 0.514 490 I N -0.483 119.989 120.570 -0.163 0.000 2.335 490 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 490 I C 2.470 178.392 176.117 -0.325 0.000 1.129 490 I CA 2.393 63.450 61.300 -0.405 0.000 1.402 490 I CB -0.016 37.430 38.000 -0.924 0.000 1.069 490 I HN 0.487 nan 8.210 nan 0.000 0.424 491 H N -0.177 118.817 119.070 -0.127 0.000 2.251 491 H HA -0.275 4.279 4.556 -0.002 0.000 0.294 491 H C 2.151 177.436 175.328 -0.072 0.000 1.078 491 H CA 2.104 58.105 56.048 -0.078 0.000 1.246 491 H CB -0.535 29.221 29.762 -0.011 0.000 1.358 491 H HN 0.296 nan 8.280 nan 0.000 0.488 492 Q N 0.901 120.756 119.800 0.092 0.000 2.172 492 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 492 Q C 2.082 178.069 176.000 -0.021 0.000 0.964 492 Q CA 1.179 56.998 55.803 0.027 0.000 0.855 492 Q CB 0.076 28.836 28.738 0.036 0.000 0.918 492 Q HN 0.340 nan 8.270 nan 0.000 0.444 493 R N -0.652 119.822 120.500 -0.043 0.000 2.092 493 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 493 R C 2.099 178.340 176.300 -0.099 0.000 1.119 493 R CA 1.254 57.312 56.100 -0.070 0.000 0.970 493 R CB -0.407 29.837 30.300 -0.092 0.000 0.864 493 R HN 0.258 nan 8.270 nan 0.000 0.440 494 L N 0.907 122.050 121.223 -0.134 0.000 2.027 494 L HA -0.090 4.249 4.340 -0.002 0.000 0.206 494 L C 1.867 178.671 176.870 -0.110 0.000 1.074 494 L CA 1.600 56.352 54.840 -0.148 0.000 0.745 494 L CB -0.315 41.624 42.059 -0.199 0.000 0.898 494 L HN 0.115 nan 8.230 nan 0.000 0.433 495 L N -1.087 120.085 121.223 -0.085 0.000 2.046 495 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 495 L C 2.365 179.198 176.870 -0.061 0.000 1.077 495 L CA 1.755 56.554 54.840 -0.068 0.000 0.747 495 L CB -1.136 40.895 42.059 -0.048 0.000 0.896 495 L HN 0.281 nan 8.230 nan 0.000 0.432 496 T N -0.110 114.412 114.554 -0.054 0.000 2.708 496 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 496 T C 2.018 176.685 174.700 -0.055 0.000 1.037 496 T CA 1.430 63.502 62.100 -0.047 0.000 1.146 496 T CB -0.238 68.608 68.868 -0.038 0.000 0.865 496 T HN 0.459 nan 8.240 nan 0.000 0.435 497 A N 1.200 123.979 122.820 -0.068 0.000 1.877 497 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 497 A C 2.329 179.866 177.584 -0.079 0.000 1.186 497 A CA 1.230 53.223 52.037 -0.074 0.000 0.620 497 A CB -0.940 18.007 19.000 -0.088 0.000 0.822 497 A HN 0.465 nan 8.150 nan 0.000 0.443 498 L N -0.624 120.546 121.223 -0.089 0.000 2.042 498 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 498 L C 2.713 179.541 176.870 -0.070 0.000 1.076 498 L CA 1.226 56.012 54.840 -0.089 0.000 0.749 498 L CB -0.732 41.269 42.059 -0.096 0.000 0.893 498 L HN 0.515 nan 8.230 nan 0.000 0.432 499 G N -1.003 107.761 108.800 -0.061 0.000 2.559 499 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 499 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 499 G C 1.248 176.121 174.900 -0.045 0.000 1.126 499 G CA 0.302 45.372 45.100 -0.050 0.000 0.778 499 G HN 0.315 nan 8.290 nan 0.000 0.543 500 N N 0.062 118.733 118.700 -0.048 0.000 2.280 500 N HA 0.147 4.886 4.740 -0.002 0.000 0.192 500 N C 0.529 176.011 175.510 -0.047 0.000 1.109 500 N CA -0.186 52.838 53.050 -0.043 0.000 0.855 500 N CB 0.547 39.008 38.487 -0.042 0.000 0.974 500 N HN 0.264 nan 8.380 nan 0.000 0.482 501 I N 1.552 122.090 120.570 -0.054 0.000 2.668 501 I HA -0.055 4.114 4.170 -0.002 0.000 0.285 501 I C 0.184 176.273 176.117 -0.047 0.000 1.168 501 I CA -0.060 61.206 61.300 -0.057 0.000 1.424 501 I CB 0.689 38.648 38.000 -0.067 0.000 1.377 501 I HN -0.289 nan 8.210 nan 0.000 0.560 502 V N 7.888 127.775 119.914 -0.044 0.000 2.387 502 V HA 0.225 4.343 4.120 -0.002 0.000 0.260 502 V C 0.912 176.984 176.094 -0.035 0.000 1.054 502 V CA -0.468 61.811 62.300 -0.036 0.000 0.967 502 V CB 0.365 32.169 31.823 -0.033 0.000 1.036 502 V HN 0.867 nan 8.190 nan 0.000 0.481 503 A N 7.001 129.802 122.820 -0.031 0.000 2.386 503 A HA 0.579 4.898 4.320 -0.002 0.000 0.246 503 A C 0.207 177.777 177.584 -0.024 0.000 1.089 503 A CA -0.309 51.711 52.037 -0.028 0.000 0.790 503 A CB 0.248 19.233 19.000 -0.024 0.000 1.042 503 A HN 0.603 nan 8.150 nan 0.000 0.497 504 I N 0.000 120.557 120.570 -0.021 0.000 2.984 504 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 504 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 504 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 504 I HN 0.000 nan 8.210 nan 0.000 0.494