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 1jb7_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.606 175.900 -0.491 0.000 1.272 36 Y CA 0.000 57.786 58.100 -0.523 0.000 1.940 36 Y CB 0.000 37.977 38.460 -0.804 0.000 1.050 37 E N 3.062 123.133 120.200 -0.214 0.000 2.156 37 E HA 0.320 4.672 4.350 0.005 0.000 0.279 37 E C -1.522 174.982 176.600 -0.159 0.000 0.965 37 E CA -0.734 55.594 56.400 -0.120 0.000 0.789 37 E CB 1.113 30.809 29.700 -0.006 0.000 1.098 37 E HN 0.548 nan 8.360 nan 0.000 0.397 38 Y N 1.550 121.984 120.300 0.224 0.000 2.326 38 Y HA 0.282 4.834 4.550 0.003 0.000 0.337 38 Y C 0.262 176.274 175.900 0.187 0.000 1.023 38 Y CA -0.591 57.660 58.100 0.252 0.000 1.143 38 Y CB 1.495 40.125 38.460 0.284 0.000 1.183 38 Y HN 0.207 nan 8.280 nan 0.000 0.485 39 V N 4.355 124.468 119.914 0.333 0.000 2.581 39 V HA 0.344 4.467 4.120 0.005 0.000 0.303 39 V C -0.410 175.802 176.094 0.197 0.000 1.041 39 V CA -0.787 61.645 62.300 0.219 0.000 0.907 39 V CB 1.582 33.512 31.823 0.178 0.000 0.994 39 V HN 0.826 nan 8.190 nan 0.000 0.442 40 E N 4.385 124.651 120.200 0.109 0.000 2.383 40 E HA 0.180 4.533 4.350 0.005 0.000 0.264 40 E C 0.951 177.568 176.600 0.027 0.000 1.050 40 E CA -0.199 56.223 56.400 0.037 0.000 0.896 40 E CB 1.096 30.791 29.700 -0.008 0.000 0.982 40 E HN 0.628 nan 8.360 nan 0.000 0.424 41 L N 1.631 122.826 121.223 -0.046 0.000 2.021 41 L HA -0.295 4.048 4.340 0.005 0.000 0.215 41 L C 2.180 179.108 176.870 0.097 0.000 1.074 41 L CA 1.687 56.526 54.840 -0.002 0.000 0.760 41 L CB -0.571 41.440 42.059 -0.081 0.000 0.889 41 L HN 0.639 nan 8.230 nan 0.000 0.433 42 A N -0.514 122.327 122.820 0.034 0.000 2.119 42 A HA -0.096 4.227 4.320 0.005 0.000 0.216 42 A C 2.179 179.778 177.584 0.026 0.000 1.152 42 A CA 0.981 53.031 52.037 0.022 0.000 0.708 42 A CB -0.179 18.820 19.000 -0.002 0.000 0.805 42 A HN 0.355 nan 8.150 nan 0.000 0.460 43 K N -0.127 120.298 120.400 0.040 0.000 2.379 43 K HA 0.314 4.637 4.320 0.005 0.000 0.194 43 K C 0.749 177.385 176.600 0.060 0.000 1.031 43 K CA 0.303 56.614 56.287 0.041 0.000 1.037 43 K CB 0.089 32.611 32.500 0.037 0.000 0.824 43 K HN 0.403 nan 8.250 nan 0.000 0.516 44 A N 1.680 124.562 122.820 0.103 0.000 2.531 44 A HA 0.040 4.363 4.320 0.005 0.000 0.236 44 A C 0.229 177.843 177.584 0.051 0.000 1.062 44 A CA 0.096 52.213 52.037 0.133 0.000 0.760 44 A CB 0.379 19.559 19.000 0.301 0.000 0.995 44 A HN 0.145 nan 8.150 nan 0.000 0.501 45 S N 1.193 116.916 115.700 0.039 0.000 2.528 45 S HA 0.329 4.802 4.470 0.005 0.000 0.277 45 S C 0.848 175.430 174.600 -0.030 0.000 1.297 45 S CA -0.558 57.643 58.200 0.003 0.000 1.052 45 S CB -0.086 63.118 63.200 0.007 0.000 0.917 45 S HN 0.546 nan 8.310 nan 0.000 0.492 46 L N 4.068 125.265 121.223 -0.043 0.000 2.529 46 L HA 0.091 4.434 4.340 0.005 0.000 0.223 46 L C 2.342 179.189 176.870 -0.039 0.000 1.113 46 L CA 0.750 55.553 54.840 -0.061 0.000 0.861 46 L CB -0.285 41.736 42.059 -0.063 0.000 1.012 46 L HN 0.846 nan 8.230 nan 0.000 0.461 47 T N -4.996 109.543 114.554 -0.025 0.000 3.034 47 T HA -0.047 4.306 4.350 0.005 0.000 0.248 47 T C 2.078 176.770 174.700 -0.013 0.000 1.040 47 T CA 0.615 62.705 62.100 -0.018 0.000 1.107 47 T CB -0.086 68.773 68.868 -0.014 0.000 0.932 47 T HN 0.274 nan 8.240 nan 0.000 0.474 48 S N 2.826 118.520 115.700 -0.010 0.000 2.359 48 S HA 0.048 4.521 4.470 0.005 0.000 0.224 48 S C 2.190 176.788 174.600 -0.004 0.000 1.035 48 S CA 1.527 59.723 58.200 -0.006 0.000 1.018 48 S CB -1.199 62.000 63.200 -0.002 0.000 0.876 48 S HN 1.701 nan 8.310 nan 0.000 0.448 49 A N -1.135 121.682 122.820 -0.005 0.000 2.979 49 A HA -0.207 4.116 4.320 0.005 0.000 0.260 49 A C 0.382 177.971 177.584 0.008 0.000 1.282 49 A CA 1.381 53.417 52.037 -0.001 0.000 0.971 49 A CB -2.318 16.681 19.000 -0.003 0.000 1.124 49 A HN 0.656 nan 8.150 nan 0.000 0.826 50 Q N -0.560 119.244 119.800 0.006 0.000 2.221 50 Q HA 0.567 4.910 4.340 0.005 0.000 0.242 50 Q C -2.512 173.489 176.000 0.002 0.000 0.940 50 Q CA -1.774 54.032 55.803 0.004 0.000 0.896 50 Q CB 0.338 29.072 28.738 -0.007 0.000 1.226 50 Q HN 0.359 nan 8.270 nan 0.000 0.463 51 P HA 0.012 nan 4.420 nan 0.000 0.267 51 P C -1.113 176.063 177.300 -0.206 0.000 1.209 51 P CA 0.233 63.317 63.100 -0.027 0.000 0.763 51 P CB 0.587 32.303 31.700 0.027 0.000 0.816 52 Q N 2.012 121.702 119.800 -0.184 0.000 2.359 52 Q HA 0.464 4.807 4.340 0.005 0.000 0.275 52 Q C -0.411 175.378 176.000 -0.351 0.000 1.082 52 Q CA -0.834 54.790 55.803 -0.298 0.000 0.849 52 Q CB 1.971 30.755 28.738 0.077 0.000 1.377 52 Q HN 0.575 nan 8.270 nan 0.000 0.452 53 H N 0.722 119.911 119.070 0.199 0.000 2.690 53 H HA 0.646 5.205 4.556 0.005 0.000 0.368 53 H C -0.916 174.634 175.328 0.370 0.000 1.150 53 H CA -0.600 55.549 56.048 0.168 0.000 1.174 53 H CB 1.375 31.162 29.762 0.041 0.000 1.684 53 H HN 0.629 nan 8.280 nan 0.000 0.538 54 F N -0.730 119.457 119.950 0.395 0.000 2.741 54 F HA 0.574 5.105 4.527 0.006 0.000 0.313 54 F C -2.222 173.627 175.800 0.082 0.000 1.153 54 F CA -1.268 56.898 58.000 0.275 0.000 0.931 54 F CB 1.282 40.270 39.000 -0.021 0.000 1.335 54 F HN 0.282 nan 8.300 nan 0.000 0.460 55 Y N 1.044 121.487 120.300 0.237 0.000 2.393 55 Y HA 0.835 5.387 4.550 0.004 0.000 0.341 55 Y C -0.043 175.966 175.900 0.181 0.000 0.988 55 Y CA -0.452 57.678 58.100 0.050 0.000 1.078 55 Y CB 2.084 40.451 38.460 -0.155 0.000 1.203 55 Y HN 1.072 nan 8.280 nan 0.000 0.453 56 A N 1.806 124.822 122.820 0.327 0.000 2.609 56 A HA 0.762 5.085 4.320 0.005 0.000 0.291 56 A C -1.979 175.745 177.584 0.233 0.000 1.096 56 A CA -0.736 51.436 52.037 0.225 0.000 0.684 56 A CB 0.983 20.097 19.000 0.190 0.000 1.282 56 A HN 0.396 nan 8.150 nan 0.000 0.412 57 V N 1.188 121.253 119.914 0.252 0.000 2.407 57 V HA 0.388 4.510 4.120 0.005 0.000 0.278 57 V C 0.016 176.290 176.094 0.299 0.000 1.037 57 V CA -0.495 62.006 62.300 0.334 0.000 0.900 57 V CB 1.341 33.486 31.823 0.537 0.000 0.983 57 V HN 0.623 nan 8.190 nan 0.000 0.459 58 V N 6.778 126.837 119.914 0.241 0.000 2.461 58 V HA 0.234 4.357 4.120 0.005 0.000 0.275 58 V C 0.997 177.227 176.094 0.226 0.000 1.047 58 V CA 0.168 62.575 62.300 0.179 0.000 0.955 58 V CB 1.118 32.998 31.823 0.095 0.000 0.988 58 V HN 0.894 nan 8.190 nan 0.000 0.471 59 I N -0.097 120.592 120.570 0.198 0.000 4.187 59 I HA 0.561 4.734 4.170 0.005 0.000 0.326 59 I C 0.247 176.399 176.117 0.059 0.000 1.302 59 I CA 0.305 61.732 61.300 0.212 0.000 1.196 59 I CB 0.858 38.996 38.000 0.229 0.000 1.095 59 I HN 0.585 nan 8.210 nan 0.000 0.411 60 D N 0.989 121.392 120.400 0.007 0.000 2.623 60 D HA 0.772 5.415 4.640 0.005 0.000 0.241 60 D C -1.633 174.653 176.300 -0.024 0.000 1.241 60 D CA -0.067 53.913 54.000 -0.033 0.000 0.788 60 D CB 2.576 43.328 40.800 -0.079 0.000 1.413 60 D HN 0.374 nan 8.370 nan 0.000 0.429 61 A N 0.729 123.542 122.820 -0.010 0.000 2.583 61 A HA 0.613 4.936 4.320 0.005 0.000 0.298 61 A C -0.225 177.391 177.584 0.052 0.000 1.055 61 A CA -0.301 51.735 52.037 -0.002 0.000 0.714 61 A CB 0.722 19.696 19.000 -0.043 0.000 1.277 61 A HN 0.634 nan 8.150 nan 0.000 0.406 62 T N -0.686 113.915 114.554 0.078 0.000 2.788 62 T HA 0.616 4.968 4.350 0.005 0.000 0.287 62 T C 0.127 174.959 174.700 0.221 0.000 1.007 62 T CA -0.208 61.993 62.100 0.169 0.000 1.005 62 T CB 0.405 69.391 68.868 0.196 0.000 1.012 62 T HN 0.987 nan 8.240 nan 0.000 0.530 63 F N 1.886 121.945 119.950 0.181 0.000 2.380 63 F HA 0.475 5.005 4.527 0.005 0.000 0.325 63 F C -2.288 173.662 175.800 0.249 0.000 1.136 63 F CA -2.406 55.710 58.000 0.194 0.000 1.171 63 F CB 0.701 39.848 39.000 0.246 0.000 1.230 63 F HN 0.378 nan 8.300 nan 0.000 0.554 64 P HA 0.087 nan 4.420 nan 0.000 0.267 64 P C -1.841 175.766 177.300 0.511 0.000 1.209 64 P CA 0.612 63.711 63.100 -0.002 0.000 0.763 64 P CB 0.013 31.462 31.700 -0.419 0.000 0.816 65 Y N 0.551 121.051 120.300 0.334 0.000 2.545 65 Y HA 0.626 5.179 4.550 0.004 0.000 0.348 65 Y C -0.367 175.741 175.900 0.346 0.000 1.002 65 Y CA -1.916 56.412 58.100 0.381 0.000 1.039 65 Y CB 1.404 39.924 38.460 0.100 0.000 1.271 65 Y HN 0.079 nan 8.280 nan 0.000 0.467 66 K N 0.810 121.439 120.400 0.382 0.000 2.205 66 K HA 0.313 4.636 4.320 0.005 0.000 0.279 66 K C 0.431 177.101 176.600 0.117 0.000 1.027 66 K CA 0.393 56.602 56.287 -0.130 0.000 0.932 66 K CB 1.049 33.377 32.500 -0.286 0.000 1.032 66 K HN 1.016 nan 8.250 nan 0.000 0.466 67 T N -0.211 114.306 114.554 -0.061 0.000 3.018 67 T HA 0.068 4.421 4.350 0.005 0.000 0.246 67 T C 0.552 175.268 174.700 0.026 0.000 1.026 67 T CA 0.155 62.299 62.100 0.074 0.000 1.081 67 T CB -0.135 68.755 68.868 0.037 0.000 0.970 67 T HN 0.744 nan 8.240 nan 0.000 0.475 68 N N 0.359 119.020 118.700 -0.065 0.000 3.635 68 N HA 0.165 4.908 4.740 0.005 0.000 0.347 68 N C 0.386 175.837 175.510 -0.098 0.000 1.596 68 N CA -0.669 52.350 53.050 -0.053 0.000 0.778 68 N CB 0.423 38.891 38.487 -0.031 0.000 2.436 68 N HN 0.010 nan 8.380 nan 0.000 0.569 69 Q N -0.644 119.116 119.800 -0.067 0.000 2.378 69 Q HA 0.019 4.362 4.340 0.005 0.000 0.205 69 Q C 0.094 176.058 176.000 -0.060 0.000 0.954 69 Q CA 1.459 57.227 55.803 -0.058 0.000 0.901 69 Q CB 0.032 28.751 28.738 -0.032 0.000 0.981 69 Q HN 0.797 nan 8.270 nan 0.000 0.483 70 E N -1.264 118.889 120.200 -0.078 0.000 2.676 70 E HA 0.236 4.589 4.350 0.005 0.000 0.225 70 E C -0.065 176.499 176.600 -0.059 0.000 0.944 70 E CA -0.261 56.106 56.400 -0.054 0.000 1.156 70 E CB 0.708 30.370 29.700 -0.064 0.000 1.117 70 E HN -0.154 nan 8.360 nan 0.000 0.523 71 R N 0.447 120.873 120.500 -0.123 0.000 2.686 71 R HA 0.516 4.859 4.340 0.005 0.000 0.283 71 R C -2.033 174.151 176.300 -0.193 0.000 0.978 71 R CA -0.672 55.394 56.100 -0.057 0.000 0.897 71 R CB 1.121 31.417 30.300 -0.007 0.000 1.192 71 R HN 0.046 nan 8.270 nan 0.000 0.457 72 Y N 2.532 122.845 120.300 0.022 0.000 2.499 72 Y HA 0.637 5.190 4.550 0.005 0.000 0.347 72 Y C -0.082 175.707 175.900 -0.185 0.000 0.987 72 Y CA -0.718 57.346 58.100 -0.061 0.000 1.044 72 Y CB 1.904 40.386 38.460 0.037 0.000 1.245 72 Y HN 0.320 nan 8.280 nan 0.000 0.461 73 I N 2.049 122.413 120.570 -0.343 0.000 2.647 73 I HA 0.460 4.633 4.170 0.005 0.000 0.295 73 I C -1.335 174.525 176.117 -0.427 0.000 1.078 73 I CA -0.800 60.193 61.300 -0.510 0.000 1.048 73 I CB 2.202 39.756 38.000 -0.743 0.000 1.239 73 I HN 0.591 nan 8.210 nan 0.000 0.421 74 C N 4.183 123.308 119.300 -0.291 0.000 2.381 74 C HA 0.647 5.110 4.460 0.005 0.000 0.328 74 C C -0.111 174.791 174.990 -0.146 0.000 1.190 74 C CA -0.276 58.641 59.018 -0.169 0.000 1.369 74 C CB 0.747 28.327 27.740 -0.266 0.000 2.029 74 C HN 0.805 nan 8.230 nan 0.000 0.448 75 S N 6.501 122.184 115.700 -0.029 0.000 2.437 75 S HA 0.842 5.315 4.470 0.005 0.000 0.305 75 S C -0.686 173.907 174.600 -0.011 0.000 1.109 75 S CA -0.544 57.643 58.200 -0.022 0.000 1.099 75 S CB 0.316 63.534 63.200 0.029 0.000 1.004 75 S HN 0.763 nan 8.310 nan 0.000 0.475 76 L N 2.757 123.978 121.223 -0.003 0.000 2.350 76 L HA 0.691 5.034 4.340 0.005 0.000 0.260 76 L C -0.630 176.262 176.870 0.038 0.000 1.015 76 L CA -1.238 53.603 54.840 0.002 0.000 0.821 76 L CB 1.804 43.851 42.059 -0.020 0.000 1.370 76 L HN 0.458 nan 8.230 nan 0.000 0.416 77 K N 2.621 123.020 120.400 -0.002 0.000 2.274 77 K HA 0.721 5.044 4.320 0.005 0.000 0.262 77 K C -0.972 175.668 176.600 0.067 0.000 0.961 77 K CA -0.437 55.834 56.287 -0.028 0.000 0.833 77 K CB 2.379 34.664 32.500 -0.358 0.000 1.102 77 K HN 0.581 nan 8.250 nan 0.000 0.436 78 I N -0.302 120.363 120.570 0.158 0.000 2.785 78 I HA 0.703 4.876 4.170 0.005 0.000 0.302 78 I C -0.381 175.852 176.117 0.194 0.000 1.069 78 I CA -1.267 60.130 61.300 0.163 0.000 1.045 78 I CB 1.901 39.961 38.000 0.101 0.000 1.236 78 I HN 0.337 nan 8.210 nan 0.000 0.429 79 V N 0.613 120.643 119.914 0.193 0.000 3.160 79 V HA 0.893 5.015 4.120 0.005 0.000 0.310 79 V C -1.635 174.465 176.094 0.010 0.000 1.181 79 V CA -0.274 62.124 62.300 0.163 0.000 1.047 79 V CB 2.054 34.043 31.823 0.277 0.000 1.068 79 V HN 1.129 nan 8.190 nan 0.000 0.441 80 D N -0.019 120.255 120.400 -0.210 0.000 2.692 80 D HA 0.487 5.130 4.640 0.005 0.000 0.290 80 D C -2.772 172.942 176.300 -0.975 0.000 1.281 80 D CA -1.368 52.230 54.000 -0.671 0.000 0.804 80 D CB 1.071 41.657 40.800 -0.356 0.000 1.331 80 D HN 0.284 nan 8.370 nan 0.000 0.432 81 P HA -0.078 nan 4.420 nan 0.000 0.220 81 P C 1.095 178.291 177.300 -0.172 0.000 1.144 81 P CA 2.519 65.056 63.100 -0.938 0.000 0.800 81 P CB 0.041 31.248 31.700 -0.822 0.000 0.772 82 T N -5.243 109.235 114.554 -0.127 0.000 3.040 82 T HA 0.239 4.592 4.350 0.005 0.000 0.250 82 T C 0.267 174.991 174.700 0.040 0.000 1.058 82 T CA -0.099 62.004 62.100 0.005 0.000 0.988 82 T CB -0.171 68.678 68.868 -0.032 0.000 0.993 82 T HN -0.100 nan 8.240 nan 0.000 0.519 83 L N 1.696 122.967 121.223 0.079 0.000 2.620 83 L HA 0.484 4.826 4.340 0.005 0.000 0.261 83 L C -0.804 176.155 176.870 0.148 0.000 0.978 83 L CA -1.017 53.849 54.840 0.042 0.000 0.897 83 L CB 1.187 43.255 42.059 0.015 0.000 1.207 83 L HN 0.346 nan 8.230 nan 0.000 0.425 84 Y N 3.852 124.129 120.300 -0.039 0.000 2.730 84 Y HA 0.633 5.184 4.550 0.002 0.000 0.298 84 Y C -1.229 174.677 175.900 0.010 0.000 0.948 84 Y CA -0.732 57.347 58.100 -0.036 0.000 1.127 84 Y CB 0.300 38.637 38.460 -0.205 0.000 1.437 84 Y HN 0.295 nan 8.280 nan 0.000 0.589 85 L N 2.299 123.169 121.223 -0.589 0.000 2.482 85 L HA 0.530 4.873 4.340 0.005 0.000 0.263 85 L C -1.045 175.646 176.870 -0.297 0.000 0.957 85 L CA -1.035 53.557 54.840 -0.413 0.000 0.836 85 L CB 2.256 43.952 42.059 -0.606 0.000 1.324 85 L HN 0.087 nan 8.230 nan 0.000 0.406 86 K N 2.698 123.004 120.400 -0.156 0.000 2.258 86 K HA 0.242 4.565 4.320 0.005 0.000 0.264 86 K C -0.389 176.149 176.600 -0.103 0.000 1.007 86 K CA -0.446 55.769 56.287 -0.119 0.000 0.941 86 K CB 0.402 32.857 32.500 -0.075 0.000 0.966 86 K HN 0.564 nan 8.250 nan 0.000 0.480 87 Q N 2.877 122.625 119.800 -0.085 0.000 2.597 87 Q HA -0.175 4.168 4.340 0.005 0.000 0.291 87 Q C -0.228 175.751 176.000 -0.036 0.000 1.304 87 Q CA 0.474 56.241 55.803 -0.060 0.000 1.015 87 Q CB -0.606 28.104 28.738 -0.047 0.000 1.354 87 Q HN 0.354 nan 8.270 nan 0.000 0.477 88 Q N 1.413 121.196 119.800 -0.029 0.000 2.337 88 Q HA 0.051 4.394 4.340 0.005 0.000 0.255 88 Q C -0.081 175.926 176.000 0.012 0.000 1.205 88 Q CA 0.245 56.048 55.803 0.002 0.000 0.902 88 Q CB 0.668 29.422 28.738 0.027 0.000 1.433 88 Q HN 0.333 nan 8.270 nan 0.000 0.471 89 K N 2.791 123.195 120.400 0.007 0.000 3.152 89 K HA 0.177 4.500 4.320 0.005 0.000 0.247 89 K C 0.916 177.519 176.600 0.006 0.000 2.313 89 K CA 0.808 57.099 56.287 0.008 0.000 1.484 89 K CB -0.346 32.155 32.500 0.003 0.000 2.590 89 K HN 0.452 nan 8.250 nan 0.000 0.508 90 G N 0.065 108.865 108.800 -0.001 0.000 3.393 90 G HA2 0.405 4.368 3.960 0.005 0.000 0.255 90 G HA3 0.405 4.368 3.960 0.005 0.000 0.255 90 G C 0.909 175.807 174.900 -0.004 0.000 1.097 90 G CA 0.470 45.568 45.100 -0.002 0.000 0.780 90 G HN 0.383 nan 8.290 nan 0.000 0.540 91 A N 0.075 122.893 122.820 -0.003 0.000 1.930 91 A HA 0.459 4.782 4.320 0.005 0.000 0.215 91 A C 2.030 179.617 177.584 0.005 0.000 1.176 91 A CA 1.509 53.542 52.037 -0.006 0.000 0.632 91 A CB -0.409 18.582 19.000 -0.014 0.000 0.819 91 A HN 1.532 nan 8.150 nan 0.000 0.445 92 G N -0.832 107.976 108.800 0.014 0.000 2.171 92 G HA2 -0.183 3.780 3.960 0.005 0.000 0.238 92 G HA3 -0.183 3.780 3.960 0.005 0.000 0.238 92 G C 0.085 175.009 174.900 0.040 0.000 1.039 92 G CA 0.981 46.094 45.100 0.022 0.000 0.759 92 G HN 1.024 nan 8.290 nan 0.000 0.501 93 D N -2.002 118.430 120.400 0.055 0.000 2.751 93 D HA -0.035 4.607 4.640 0.005 0.000 0.233 93 D C 0.953 177.301 176.300 0.080 0.000 1.149 93 D CA 1.767 55.823 54.000 0.092 0.000 0.682 93 D CB -0.996 39.888 40.800 0.140 0.000 1.068 93 D HN 1.789 nan 8.370 nan 0.000 0.429 94 A N 0.096 122.946 122.820 0.050 0.000 2.354 94 A HA 0.586 4.909 4.320 0.005 0.000 0.269 94 A C 0.706 178.330 177.584 0.066 0.000 1.109 94 A CA -0.142 51.932 52.037 0.062 0.000 0.800 94 A CB 0.946 19.973 19.000 0.044 0.000 1.045 94 A HN 0.251 nan 8.150 nan 0.000 0.489 95 S N 1.069 116.847 115.700 0.131 0.000 2.576 95 S HA 0.275 4.748 4.470 0.005 0.000 0.276 95 S C -0.187 174.522 174.600 0.180 0.000 1.339 95 S CA -0.155 58.160 58.200 0.190 0.000 1.039 95 S CB 0.605 63.982 63.200 0.294 0.000 0.902 95 S HN 0.773 nan 8.310 nan 0.000 0.516 96 D N 0.657 121.123 120.400 0.110 0.000 2.342 96 D HA 0.630 5.273 4.640 0.005 0.000 0.243 96 D C -1.099 175.258 176.300 0.096 0.000 1.019 96 D CA -0.360 53.610 54.000 -0.051 0.000 0.864 96 D CB 1.006 41.725 40.800 -0.134 0.000 1.315 96 D HN 0.514 nan 8.370 nan 0.000 0.468 97 Y N -0.693 119.642 120.300 0.060 0.000 2.713 97 Y HA 0.738 5.291 4.550 0.006 0.000 0.335 97 Y C -1.396 174.552 175.900 0.080 0.000 1.222 97 Y CA -1.498 56.653 58.100 0.084 0.000 1.061 97 Y CB 0.413 38.943 38.460 0.117 0.000 1.314 97 Y HN 0.356 nan 8.280 nan 0.000 0.453 98 A N 0.744 123.747 122.820 0.305 0.000 2.299 98 A HA 0.864 5.187 4.320 0.005 0.000 0.332 98 A C -0.285 177.523 177.584 0.373 0.000 1.131 98 A CA -0.211 51.987 52.037 0.269 0.000 0.844 98 A CB 0.783 19.967 19.000 0.307 0.000 1.251 98 A HN 1.155 nan 8.150 nan 0.000 0.486 99 T N -1.326 113.424 114.554 0.326 0.000 2.918 99 T HA 0.630 4.983 4.350 0.005 0.000 0.286 99 T C -0.864 174.007 174.700 0.285 0.000 1.026 99 T CA -0.569 61.702 62.100 0.283 0.000 1.031 99 T CB 1.258 70.275 68.868 0.248 0.000 1.046 99 T HN 1.121 nan 8.240 nan 0.000 0.479 100 L N 2.412 123.762 121.223 0.212 0.000 2.404 100 L HA 0.699 5.042 4.340 0.005 0.000 0.272 100 L C -1.417 175.514 176.870 0.102 0.000 0.980 100 L CA -0.695 54.278 54.840 0.223 0.000 0.836 100 L CB 1.797 43.989 42.059 0.222 0.000 1.238 100 L HN 0.665 nan 8.230 nan 0.000 0.408 101 V N 6.451 126.420 119.914 0.092 0.000 2.357 101 V HA 0.465 4.588 4.120 0.005 0.000 0.284 101 V C -0.066 175.964 176.094 -0.106 0.000 1.018 101 V CA -0.495 61.761 62.300 -0.073 0.000 0.841 101 V CB 1.345 33.110 31.823 -0.096 0.000 0.991 101 V HN 0.607 nan 8.190 nan 0.000 0.437 102 L N 5.710 126.800 121.223 -0.222 0.000 2.282 102 L HA 0.578 4.921 4.340 0.005 0.000 0.288 102 L C -1.022 175.705 176.870 -0.239 0.000 1.033 102 L CA -0.498 54.266 54.840 -0.127 0.000 0.807 102 L CB 1.075 43.056 42.059 -0.131 0.000 1.209 102 L HN 0.519 nan 8.230 nan 0.000 0.423 103 Y N 1.963 122.310 120.300 0.078 0.000 2.409 103 Y HA 0.770 5.323 4.550 0.004 0.000 0.339 103 Y C 0.310 176.397 175.900 0.311 0.000 1.033 103 Y CA -0.563 57.648 58.100 0.184 0.000 1.094 103 Y CB 2.109 40.735 38.460 0.277 0.000 1.210 103 Y HN 0.644 nan 8.280 nan 0.000 0.456 104 A N 1.980 125.111 122.820 0.517 0.000 2.602 104 A HA 0.599 4.922 4.320 0.005 0.000 0.290 104 A C -0.309 177.525 177.584 0.415 0.000 1.114 104 A CA -0.969 51.364 52.037 0.495 0.000 0.683 104 A CB 1.611 20.766 19.000 0.260 0.000 1.281 104 A HN 0.804 nan 8.150 nan 0.000 0.416 105 K N -0.413 120.179 120.400 0.321 0.000 2.361 105 K HA 0.176 4.499 4.320 0.005 0.000 0.194 105 K C 0.011 176.798 176.600 0.312 0.000 1.032 105 K CA 0.572 56.999 56.287 0.233 0.000 1.048 105 K CB 0.406 32.968 32.500 0.103 0.000 0.842 105 K HN 0.547 nan 8.250 nan 0.000 0.526 106 R N -0.415 120.173 120.500 0.147 0.000 2.686 106 R HA 0.174 4.517 4.340 0.005 0.000 0.283 106 R C 0.049 176.052 176.300 -0.496 0.000 0.978 106 R CA -0.497 55.527 56.100 -0.127 0.000 0.897 106 R CB 0.922 31.202 30.300 -0.035 0.000 1.192 106 R HN -0.092 nan 8.270 nan 0.000 0.457 107 F N 3.232 122.487 119.950 -1.158 0.000 2.126 107 F HA -0.208 4.323 4.527 0.005 0.000 0.299 107 F C 2.015 177.595 175.800 -0.367 0.000 1.096 107 F CA 2.204 59.661 58.000 -0.905 0.000 1.255 107 F CB 0.185 38.792 39.000 -0.655 0.000 0.997 107 F HN 0.685 nan 8.300 nan 0.000 0.479 108 E N -1.001 119.044 120.200 -0.258 0.000 2.333 108 E HA -0.211 4.142 4.350 0.005 0.000 0.198 108 E C 0.751 177.240 176.600 -0.185 0.000 1.007 108 E CA 1.329 57.590 56.400 -0.231 0.000 0.845 108 E CB -0.618 29.033 29.700 -0.082 0.000 0.766 108 E HN 0.432 nan 8.360 nan 0.000 0.507 109 D N 0.790 121.109 120.400 -0.135 0.000 2.328 109 D HA 0.192 4.835 4.640 0.005 0.000 0.221 109 D C 0.142 176.582 176.300 0.233 0.000 1.072 109 D CA 0.285 54.299 54.000 0.024 0.000 0.850 109 D CB 0.315 41.142 40.800 0.044 0.000 0.922 109 D HN 0.219 nan 8.370 nan 0.000 0.516 110 L N 1.406 122.613 121.223 -0.027 0.000 2.354 110 L HA 0.396 4.739 4.340 0.005 0.000 0.269 110 L C -2.362 174.168 176.870 -0.567 0.000 1.005 110 L CA -2.132 52.560 54.840 -0.247 0.000 0.819 110 L CB 2.574 44.412 42.059 -0.367 0.000 1.311 110 L HN -0.289 nan 8.230 nan 0.000 0.423 111 P HA 0.205 nan 4.420 nan 0.000 0.281 111 P C -0.792 176.051 177.300 -0.762 0.000 1.252 111 P CA -0.018 62.330 63.100 -1.253 0.000 0.778 111 P CB 0.982 31.682 31.700 -1.667 0.000 0.895 112 I N 4.872 125.075 120.570 -0.612 0.000 2.291 112 I HA 0.197 4.370 4.170 0.005 0.000 0.290 112 I C 0.581 176.416 176.117 -0.470 0.000 1.050 112 I CA -0.689 60.246 61.300 -0.609 0.000 1.245 112 I CB 0.621 38.257 38.000 -0.607 0.000 1.405 112 I HN 0.113 nan 8.210 nan 0.000 0.478 113 I N 7.059 127.428 120.570 -0.336 0.000 2.281 113 I HA 0.094 4.267 4.170 0.005 0.000 0.293 113 I C 1.060 177.130 176.117 -0.078 0.000 1.085 113 I CA -0.052 61.144 61.300 -0.173 0.000 1.257 113 I CB 0.238 38.170 38.000 -0.113 0.000 1.430 113 I HN 0.579 nan 8.210 nan 0.000 0.489 114 H N 5.191 124.216 119.070 -0.076 0.000 2.562 114 H HA 0.245 4.804 4.556 0.005 0.000 0.267 114 H C 0.734 176.007 175.328 -0.092 0.000 0.959 114 H CA 0.380 56.303 56.048 -0.209 0.000 1.204 114 H CB 0.663 30.125 29.762 -0.500 0.000 1.430 114 H HN 0.469 nan 8.280 nan 0.000 0.545 115 R N 0.243 120.770 120.500 0.044 0.000 2.604 115 R HA 0.566 4.909 4.340 0.005 0.000 0.281 115 R C -1.314 174.942 176.300 -0.075 0.000 1.020 115 R CA -0.672 55.413 56.100 -0.026 0.000 0.899 115 R CB 1.687 31.976 30.300 -0.019 0.000 1.205 115 R HN 0.066 nan 8.270 nan 0.000 0.450 116 A N 1.636 124.344 122.820 -0.186 0.000 2.328 116 A HA 0.570 4.893 4.320 0.005 0.000 0.284 116 A C 0.972 178.444 177.584 -0.187 0.000 1.160 116 A CA 0.558 52.526 52.037 -0.115 0.000 0.818 116 A CB 0.717 19.592 19.000 -0.209 0.000 1.087 116 A HN 1.130 nan 8.150 nan 0.000 0.504 117 G N 1.937 110.680 108.800 -0.095 0.000 2.284 117 G HA2 -0.145 3.818 3.960 0.005 0.000 0.201 117 G HA3 -0.145 3.818 3.960 0.005 0.000 0.201 117 G C -0.014 174.834 174.900 -0.087 0.000 0.998 117 G CA 0.130 44.959 45.100 -0.451 0.000 0.651 117 G HN 0.701 nan 8.290 nan 0.000 0.489 118 D N 0.331 120.746 120.400 0.025 0.000 2.384 118 D HA 0.545 5.188 4.640 0.005 0.000 0.244 118 D C 0.735 177.157 176.300 0.203 0.000 1.251 118 D CA 0.245 54.333 54.000 0.147 0.000 0.961 118 D CB 1.022 41.962 40.800 0.234 0.000 1.116 118 D HN 0.304 nan 8.370 nan 0.000 0.484 119 I N 0.865 121.592 120.570 0.261 0.000 2.493 119 I HA 0.381 4.554 4.170 0.005 0.000 0.298 119 I C -0.087 176.176 176.117 0.243 0.000 0.998 119 I CA -0.728 60.734 61.300 0.271 0.000 1.137 119 I CB 1.969 40.152 38.000 0.305 0.000 1.310 119 I HN 0.099 nan 8.210 nan 0.000 0.445 120 I N 5.728 126.403 120.570 0.176 0.000 2.509 120 I HA 0.448 4.621 4.170 0.005 0.000 0.293 120 I C -0.680 175.404 176.117 -0.055 0.000 1.020 120 I CA -0.641 60.703 61.300 0.072 0.000 1.088 120 I CB 1.465 39.478 38.000 0.022 0.000 1.267 120 I HN 0.597 nan 8.210 nan 0.000 0.430 121 R N 6.967 127.340 120.500 -0.212 0.000 2.343 121 R HA 0.678 5.021 4.340 0.005 0.000 0.320 121 R C -2.000 173.985 176.300 -0.524 0.000 0.956 121 R CA -0.493 55.228 56.100 -0.631 0.000 0.836 121 R CB 1.689 31.442 30.300 -0.912 0.000 1.151 121 R HN 0.499 nan 8.270 nan 0.000 0.450 122 V N 4.420 123.919 119.914 -0.692 0.000 2.555 122 V HA 0.363 4.486 4.120 0.005 0.000 0.302 122 V C -0.547 175.390 176.094 -0.263 0.000 1.038 122 V CA -0.694 61.256 62.300 -0.583 0.000 0.887 122 V CB 1.783 33.052 31.823 -0.924 0.000 0.991 122 V HN 0.840 nan 8.190 nan 0.000 0.434 123 H N 4.232 123.210 119.070 -0.154 0.000 2.466 123 H HA 0.559 5.118 4.556 0.004 0.000 0.338 123 H C -0.200 175.234 175.328 0.177 0.000 1.091 123 H CA -0.987 55.100 56.048 0.064 0.000 1.207 123 H CB 0.947 30.625 29.762 -0.141 0.000 1.466 123 H HN 0.611 nan 8.280 nan 0.000 0.493 124 R N 0.708 121.512 120.500 0.506 0.000 3.246 124 R HA -0.142 4.201 4.340 0.005 0.000 0.260 124 R C -1.013 175.384 176.300 0.162 0.000 1.034 124 R CA 0.299 56.544 56.100 0.240 0.000 0.691 124 R CB -1.602 28.824 30.300 0.211 0.000 1.186 124 R HN 0.550 nan 8.270 nan 0.000 0.416 125 A N 0.684 123.612 122.820 0.179 0.000 2.312 125 A HA 0.676 4.998 4.320 0.005 0.000 0.326 125 A C 0.621 178.362 177.584 0.261 0.000 1.172 125 A CA -0.062 52.138 52.037 0.271 0.000 0.821 125 A CB 1.012 20.290 19.000 0.463 0.000 1.166 125 A HN 0.315 nan 8.150 nan 0.000 0.493 126 T N 0.181 114.862 114.554 0.213 0.000 2.824 126 T HA 0.581 4.934 4.350 0.005 0.000 0.280 126 T C -0.491 174.264 174.700 0.092 0.000 0.995 126 T CA -0.562 61.615 62.100 0.128 0.000 1.009 126 T CB 0.971 69.882 68.868 0.071 0.000 0.955 126 T HN 0.734 nan 8.240 nan 0.000 0.452 127 L N 3.123 124.334 121.223 -0.020 0.000 2.325 127 L HA 0.838 5.181 4.340 0.005 0.000 0.278 127 L C -0.080 176.691 176.870 -0.166 0.000 1.023 127 L CA -0.500 54.192 54.840 -0.246 0.000 0.811 127 L CB 1.308 43.073 42.059 -0.489 0.000 1.249 127 L HN 1.060 nan 8.230 nan 0.000 0.431 128 R N 3.175 123.569 120.500 -0.177 0.000 2.733 128 R HA 0.592 4.934 4.340 0.005 0.000 0.272 128 R C -1.974 174.286 176.300 -0.067 0.000 1.029 128 R CA -1.050 54.998 56.100 -0.086 0.000 0.888 128 R CB 0.784 31.070 30.300 -0.022 0.000 1.251 128 R HN 0.455 nan 8.270 nan 0.000 0.464 129 L N 2.133 123.343 121.223 -0.020 0.000 2.276 129 L HA 0.380 4.723 4.340 0.005 0.000 0.286 129 L C -1.210 175.719 176.870 0.098 0.000 1.061 129 L CA -0.277 54.566 54.840 0.004 0.000 0.807 129 L CB 0.705 42.752 42.059 -0.021 0.000 1.177 129 L HN 0.600 nan 8.230 nan 0.000 0.429 130 Y N 5.239 125.520 120.300 -0.033 0.000 2.426 130 Y HA 0.340 4.892 4.550 0.004 0.000 0.325 130 Y C 0.225 176.122 175.900 -0.004 0.000 0.989 130 Y CA -1.117 56.980 58.100 -0.006 0.000 1.284 130 Y CB 0.391 38.861 38.460 0.017 0.000 1.104 130 Y HN 0.729 nan 8.280 nan 0.000 0.481 131 N N 4.482 122.975 118.700 -0.345 0.000 2.714 131 N HA -0.204 4.539 4.740 0.005 0.000 0.253 131 N C 1.024 176.444 175.510 -0.150 0.000 1.024 131 N CA 1.618 54.487 53.050 -0.302 0.000 0.726 131 N CB -1.140 37.069 38.487 -0.463 0.000 0.908 131 N HN 1.339 nan 8.380 nan 0.000 0.542 132 G N -1.121 107.621 108.800 -0.097 0.000 2.212 132 G HA2 -0.344 3.619 3.960 0.005 0.000 0.266 132 G HA3 -0.344 3.619 3.960 0.005 0.000 0.266 132 G C -0.056 174.805 174.900 -0.065 0.000 0.978 132 G CA 0.811 45.867 45.100 -0.073 0.000 0.632 132 G HN 0.570 nan 8.290 nan 0.000 0.537 133 Q N -0.364 119.412 119.800 -0.041 0.000 2.306 133 Q HA 0.581 4.924 4.340 0.005 0.000 0.265 133 Q C 0.054 176.046 176.000 -0.012 0.000 1.022 133 Q CA -0.955 54.829 55.803 -0.032 0.000 0.853 133 Q CB 1.353 30.091 28.738 -0.000 0.000 1.327 133 Q HN 0.358 nan 8.270 nan 0.000 0.449 134 R N 1.918 122.388 120.500 -0.049 0.000 2.345 134 R HA 0.015 4.357 4.340 0.005 0.000 0.331 134 R C -0.273 175.967 176.300 -0.101 0.000 1.067 134 R CA 0.126 56.150 56.100 -0.128 0.000 0.962 134 R CB 0.260 30.468 30.300 -0.153 0.000 0.987 134 R HN 0.408 nan 8.270 nan 0.000 0.451 135 Q N 4.298 124.020 119.800 -0.130 0.000 2.372 135 Q HA 0.210 4.553 4.340 0.005 0.000 0.259 135 Q C -1.241 174.688 176.000 -0.120 0.000 0.993 135 Q CA -0.566 55.222 55.803 -0.024 0.000 0.854 135 Q CB 0.668 29.440 28.738 0.057 0.000 1.231 135 Q HN 0.410 nan 8.270 nan 0.000 0.462 136 F N 3.007 123.004 119.950 0.078 0.000 2.411 136 F HA 0.360 4.889 4.527 0.002 0.000 0.355 136 F C 0.469 176.361 175.800 0.154 0.000 1.117 136 F CA -0.467 57.610 58.000 0.128 0.000 1.139 136 F CB 0.888 39.999 39.000 0.185 0.000 1.120 136 F HN 0.426 nan 8.300 nan 0.000 0.493 137 N N 2.430 121.307 118.700 0.296 0.000 2.362 137 N HA 0.724 5.467 4.740 0.005 0.000 0.298 137 N C -1.187 174.477 175.510 0.257 0.000 1.048 137 N CA -0.585 52.626 53.050 0.269 0.000 0.858 137 N CB 2.175 40.784 38.487 0.203 0.000 1.218 137 N HN 0.613 nan 8.380 nan 0.000 0.488 138 A N 1.957 124.936 122.820 0.265 0.000 2.414 138 A HA 0.388 4.711 4.320 0.005 0.000 0.286 138 A C -1.050 176.624 177.584 0.150 0.000 1.073 138 A CA -0.859 51.289 52.037 0.185 0.000 0.727 138 A CB 0.539 19.642 19.000 0.171 0.000 1.215 138 A HN 0.509 nan 8.150 nan 0.000 0.430 139 N N 2.582 121.269 118.700 -0.021 0.000 2.482 139 N HA 0.219 4.962 4.740 0.005 0.000 0.242 139 N C 1.249 176.576 175.510 -0.305 0.000 1.100 139 N CA -0.228 52.610 53.050 -0.353 0.000 0.946 139 N CB 1.394 39.381 38.487 -0.835 0.000 1.227 139 N HN 0.371 nan 8.380 nan 0.000 0.508 140 V N 1.527 121.394 119.914 -0.078 0.000 2.626 140 V HA -0.217 3.906 4.120 0.005 0.000 0.252 140 V C 1.640 177.756 176.094 0.037 0.000 1.067 140 V CA 1.333 63.651 62.300 0.029 0.000 1.081 140 V CB -0.934 30.991 31.823 0.170 0.000 0.686 140 V HN 0.631 nan 8.190 nan 0.000 0.468 141 F N -1.286 118.758 119.950 0.157 0.000 2.604 141 F HA 0.049 4.580 4.527 0.006 0.000 0.298 141 F C 1.897 177.806 175.800 0.182 0.000 1.131 141 F CA 0.697 58.782 58.000 0.142 0.000 1.457 141 F CB -0.793 38.294 39.000 0.146 0.000 1.095 141 F HN 0.191 nan 8.300 nan 0.000 0.574 142 Y N 1.797 121.957 120.300 -0.233 0.000 2.503 142 Y HA 0.220 4.773 4.550 0.004 0.000 0.236 142 Y C 2.219 178.094 175.900 -0.043 0.000 1.047 142 Y CA 1.017 59.064 58.100 -0.089 0.000 1.267 142 Y CB -0.389 37.944 38.460 -0.211 0.000 1.093 142 Y HN 0.026 nan 8.280 nan 0.000 0.490 143 S N -1.196 114.235 115.700 -0.448 0.000 2.787 143 S HA 0.359 4.831 4.470 0.005 0.000 0.255 143 S C 0.113 174.626 174.600 -0.146 0.000 1.051 143 S CA -0.284 57.658 58.200 -0.429 0.000 1.124 143 S CB -0.321 62.494 63.200 -0.642 0.000 1.104 143 S HN 0.154 nan 8.310 nan 0.000 0.623 144 S N 2.576 118.234 115.700 -0.071 0.000 2.617 144 S HA 0.747 5.220 4.470 0.005 0.000 0.269 144 S C 0.055 174.645 174.600 -0.017 0.000 1.292 144 S CA -0.168 58.038 58.200 0.009 0.000 1.010 144 S CB 1.272 64.501 63.200 0.047 0.000 0.944 144 S HN 0.822 nan 8.310 nan 0.000 0.536 145 S N 0.989 116.678 115.700 -0.018 0.000 2.579 145 S HA 0.795 5.268 4.470 0.005 0.000 0.272 145 S C -1.593 172.910 174.600 -0.162 0.000 1.141 145 S CA -1.116 56.986 58.200 -0.164 0.000 0.843 145 S CB 1.386 64.454 63.200 -0.220 0.000 1.122 145 S HN 0.936 nan 8.310 nan 0.000 0.468 146 W N 0.129 121.296 121.300 -0.222 0.000 3.033 146 W HA 0.848 5.511 4.660 0.004 0.000 0.336 146 W C -1.438 174.909 176.519 -0.285 0.000 1.173 146 W CA -1.220 55.954 57.345 -0.285 0.000 1.185 146 W CB 1.342 30.663 29.460 -0.232 0.000 1.425 146 W HN 1.134 nan 8.180 nan 0.000 0.536 147 A N 3.040 125.848 122.820 -0.019 0.000 2.455 147 A HA 0.752 5.075 4.320 0.005 0.000 0.300 147 A C -1.782 175.700 177.584 -0.171 0.000 1.040 147 A CA -0.895 51.032 52.037 -0.182 0.000 0.697 147 A CB 1.622 20.389 19.000 -0.389 0.000 1.265 147 A HN 0.664 nan 8.150 nan 0.000 0.407 148 L N 1.827 122.813 121.223 -0.395 0.000 2.307 148 L HA 0.635 4.978 4.340 0.005 0.000 0.284 148 L C -1.246 175.077 176.870 -0.911 0.000 1.023 148 L CA -0.319 54.165 54.840 -0.593 0.000 0.810 148 L CB 1.304 42.810 42.059 -0.921 0.000 1.231 148 L HN 0.684 nan 8.230 nan 0.000 0.423 149 F N 0.584 120.451 119.950 -0.139 0.000 2.520 149 F HA 0.320 4.850 4.527 0.006 0.000 0.322 149 F C 0.565 176.592 175.800 0.379 0.000 1.103 149 F CA -0.571 57.500 58.000 0.120 0.000 0.926 149 F CB 2.138 41.206 39.000 0.113 0.000 1.154 149 F HN 0.286 nan 8.300 nan 0.000 0.453 150 S N 1.203 117.280 115.700 0.628 0.000 2.499 150 S HA 0.164 4.637 4.470 0.005 0.000 0.275 150 S C 0.931 175.670 174.600 0.232 0.000 1.257 150 S CA -0.321 58.103 58.200 0.373 0.000 1.050 150 S CB 0.742 64.039 63.200 0.160 0.000 0.937 150 S HN 0.759 nan 8.310 nan 0.000 0.490 151 T N 4.038 118.685 114.554 0.154 0.000 2.851 151 T HA 0.016 4.369 4.350 0.005 0.000 0.262 151 T C 0.435 175.163 174.700 0.048 0.000 1.043 151 T CA 0.771 62.927 62.100 0.095 0.000 1.140 151 T CB -0.183 68.713 68.868 0.048 0.000 0.872 151 T HN 0.594 nan 8.240 nan 0.000 0.446 152 D N 0.597 121.006 120.400 0.014 0.000 2.383 152 D HA 0.207 4.849 4.640 0.005 0.000 0.248 152 D C 1.187 177.494 176.300 0.011 0.000 1.170 152 D CA -0.279 53.719 54.000 -0.003 0.000 0.977 152 D CB 0.707 41.489 40.800 -0.029 0.000 1.120 152 D HN -0.126 nan 8.370 nan 0.000 0.481 153 K N 0.139 120.542 120.400 0.005 0.000 2.074 153 K HA -0.129 4.194 4.320 0.005 0.000 0.209 153 K C 0.240 176.842 176.600 0.004 0.000 1.048 153 K CA 1.588 57.882 56.287 0.012 0.000 0.926 153 K CB 0.225 32.728 32.500 0.005 0.000 0.713 153 K HN 0.273 nan 8.250 nan 0.000 0.444 154 R N -0.353 120.132 120.500 -0.026 0.000 2.803 154 R HA 0.316 4.659 4.340 0.005 0.000 0.276 154 R C -0.478 175.738 176.300 -0.139 0.000 0.978 154 R CA -0.476 55.588 56.100 -0.059 0.000 0.939 154 R CB 1.888 32.157 30.300 -0.052 0.000 1.179 154 R HN 0.178 nan 8.270 nan 0.000 0.472 155 S N -0.070 115.477 115.700 -0.255 0.000 2.624 155 S HA 0.073 4.546 4.470 0.005 0.000 0.263 155 S C 1.371 175.771 174.600 -0.332 0.000 1.287 155 S CA -0.845 57.023 58.200 -0.553 0.000 0.990 155 S CB 1.011 63.582 63.200 -1.049 0.000 0.950 155 S HN 0.320 nan 8.310 nan 0.000 0.561 156 V N 1.549 121.269 119.914 -0.324 0.000 2.287 156 V HA -0.191 3.932 4.120 0.005 0.000 0.248 156 V C 2.831 178.868 176.094 -0.095 0.000 1.053 156 V CA 2.597 64.814 62.300 -0.138 0.000 1.027 156 V CB -1.651 30.128 31.823 -0.073 0.000 0.646 156 V HN 1.045 nan 8.190 nan 0.000 0.447 157 T N -0.694 113.799 114.554 -0.101 0.000 2.788 157 T HA -0.252 4.101 4.350 0.005 0.000 0.268 157 T C 1.906 176.580 174.700 -0.043 0.000 1.044 157 T CA 1.601 63.681 62.100 -0.033 0.000 1.139 157 T CB -0.247 68.625 68.868 0.006 0.000 0.867 157 T HN 0.570 nan 8.240 nan 0.000 0.454 158 Q N 0.367 120.118 119.800 -0.083 0.000 2.172 158 Q HA -0.051 4.292 4.340 0.005 0.000 0.200 158 Q C 2.335 178.311 176.000 -0.041 0.000 0.964 158 Q CA 0.983 56.755 55.803 -0.053 0.000 0.855 158 Q CB -0.023 28.678 28.738 -0.063 0.000 0.918 158 Q HN 0.619 nan 8.270 nan 0.000 0.444 159 E N 0.588 120.757 120.200 -0.052 0.000 2.072 159 E HA -0.134 4.219 4.350 0.005 0.000 0.190 159 E C 1.951 178.541 176.600 -0.017 0.000 0.982 159 E CA 0.741 57.121 56.400 -0.032 0.000 0.803 159 E CB 0.002 29.681 29.700 -0.035 0.000 0.755 159 E HN 0.341 nan 8.360 nan 0.000 0.453 160 I N 1.790 122.351 120.570 -0.014 0.000 2.226 160 I HA -0.253 3.920 4.170 0.005 0.000 0.245 160 I C 1.649 177.766 176.117 0.000 0.000 1.100 160 I CA 0.947 62.246 61.300 -0.001 0.000 1.374 160 I CB -0.193 37.811 38.000 0.007 0.000 1.057 160 I HN 0.095 nan 8.210 nan 0.000 0.413 161 N N 0.936 119.634 118.700 -0.003 0.000 2.280 161 N HA -0.050 4.693 4.740 0.005 0.000 0.192 161 N C 0.070 175.579 175.510 -0.002 0.000 1.109 161 N CA 0.160 53.210 53.050 0.000 0.000 0.855 161 N CB -0.014 38.475 38.487 0.003 0.000 0.974 161 N HN 0.249 nan 8.380 nan 0.000 0.482 162 N N 1.688 120.384 118.700 -0.006 0.000 2.727 162 N HA -0.197 4.546 4.740 0.005 0.000 0.251 162 N C -1.171 174.337 175.510 -0.004 0.000 1.040 162 N CA 0.650 53.697 53.050 -0.006 0.000 0.712 162 N CB -1.131 37.354 38.487 -0.003 0.000 0.912 162 N HN 0.403 nan 8.380 nan 0.000 0.545 163 Q N -0.126 119.671 119.800 -0.006 0.000 2.301 163 Q HA 0.457 4.800 4.340 0.005 0.000 0.267 163 Q C -0.818 175.182 176.000 -0.001 0.000 1.035 163 Q CA -0.932 54.871 55.803 -0.001 0.000 0.856 163 Q CB 1.426 30.165 28.738 0.001 0.000 1.337 163 Q HN 0.242 nan 8.270 nan 0.000 0.450 164 D N 0.599 121.003 120.400 0.006 0.000 2.229 164 D HA 0.391 5.034 4.640 0.005 0.000 0.249 164 D C -0.669 175.643 176.300 0.020 0.000 1.027 164 D CA -0.229 53.777 54.000 0.010 0.000 0.923 164 D CB 1.528 42.336 40.800 0.013 0.000 1.174 164 D HN 0.599 nan 8.370 nan 0.000 0.443 165 A N 1.382 124.219 122.820 0.027 0.000 2.388 165 A HA 0.208 4.531 4.320 0.005 0.000 0.257 165 A C 1.484 179.098 177.584 0.050 0.000 1.095 165 A CA -0.526 51.540 52.037 0.048 0.000 0.791 165 A CB 0.588 19.626 19.000 0.064 0.000 1.029 165 A HN 0.440 nan 8.150 nan 0.000 0.489 166 V N 1.766 121.715 119.914 0.058 0.000 2.324 166 V HA -0.133 3.990 4.120 0.005 0.000 0.250 166 V C 1.275 177.400 176.094 0.052 0.000 1.060 166 V CA 2.376 64.707 62.300 0.052 0.000 1.042 166 V CB -1.264 30.592 31.823 0.056 0.000 0.650 166 V HN 1.272 nan 8.190 nan 0.000 0.450 167 S N -1.325 114.416 115.700 0.068 0.000 2.615 167 S HA 0.217 4.690 4.470 0.005 0.000 0.268 167 S C -0.191 174.466 174.600 0.094 0.000 1.146 167 S CA -0.097 58.144 58.200 0.067 0.000 0.818 167 S CB 1.446 64.683 63.200 0.061 0.000 1.111 167 S HN 0.353 nan 8.310 nan 0.000 0.465 168 D N -0.197 120.254 120.400 0.085 0.000 2.352 168 D HA 0.064 4.707 4.640 0.005 0.000 0.232 168 D C 0.865 177.248 176.300 0.139 0.000 1.055 168 D CA 0.784 54.848 54.000 0.107 0.000 0.891 168 D CB 0.076 40.918 40.800 0.070 0.000 0.897 168 D HN 0.525 nan 8.370 nan 0.000 0.529 169 T N -1.123 113.518 114.554 0.145 0.000 3.091 169 T HA 0.135 4.488 4.350 0.005 0.000 0.277 169 T C -0.088 174.786 174.700 0.290 0.000 0.996 169 T CA -0.196 62.009 62.100 0.174 0.000 0.897 169 T CB -0.029 68.887 68.868 0.080 0.000 1.109 169 T HN -0.022 nan 8.240 nan 0.000 0.534 170 T N 4.831 119.529 114.554 0.240 0.000 2.767 170 T HA 0.500 4.853 4.350 0.005 0.000 0.288 170 T C -2.782 171.959 174.700 0.069 0.000 0.963 170 T CA -1.186 61.006 62.100 0.152 0.000 1.019 170 T CB 1.565 70.494 68.868 0.101 0.000 0.923 170 T HN 0.125 nan 8.240 nan 0.000 0.468 171 P HA 0.186 nan 4.420 nan 0.000 0.276 171 P C 0.427 177.612 177.300 -0.193 0.000 1.230 171 P CA -0.622 62.059 63.100 -0.699 0.000 0.776 171 P CB 0.271 31.437 31.700 -0.891 0.000 0.888 172 F N 0.011 119.867 119.950 -0.157 0.000 2.710 172 F HA 0.315 4.844 4.527 0.005 0.000 0.298 172 F C 0.584 176.344 175.800 -0.066 0.000 1.137 172 F CA -0.080 57.883 58.000 -0.061 0.000 1.444 172 F CB -0.031 38.948 39.000 -0.036 0.000 1.111 172 F HN 0.204 nan 8.300 nan 0.000 0.580 173 S N -0.139 115.327 115.700 -0.391 0.000 2.537 173 S HA 0.659 5.132 4.470 0.005 0.000 0.271 173 S C -1.449 172.997 174.600 -0.258 0.000 1.148 173 S CA -0.841 57.182 58.200 -0.294 0.000 0.868 173 S CB 1.036 64.145 63.200 -0.152 0.000 1.115 173 S HN 0.413 nan 8.310 nan 0.000 0.461 174 F N 0.404 120.027 119.950 -0.545 0.000 2.719 174 F HA 0.723 5.253 4.527 0.005 0.000 0.309 174 F C -0.409 174.608 175.800 -1.306 0.000 1.138 174 F CA -0.881 56.480 58.000 -1.065 0.000 0.943 174 F CB 0.596 39.180 39.000 -0.694 0.000 1.304 174 F HN 0.497 nan 8.300 nan 0.000 0.445 175 S N 1.271 116.049 115.700 -1.538 0.000 2.652 175 S HA 0.732 5.205 4.470 0.005 0.000 0.270 175 S C 0.016 174.375 174.600 -0.402 0.000 1.243 175 S CA 0.075 57.665 58.200 -1.016 0.000 0.999 175 S CB 1.046 63.571 63.200 -1.124 0.000 0.973 175 S HN 2.625 nan 8.310 nan 0.000 0.544 176 S N 0.460 115.998 115.700 -0.271 0.000 3.918 176 S HA -0.142 4.331 4.470 0.005 0.000 0.653 176 S C 0.286 174.840 174.600 -0.076 0.000 1.661 176 S CA 0.251 58.372 58.200 -0.132 0.000 1.805 176 S CB -1.147 61.994 63.200 -0.098 0.000 0.331 176 S HN 0.866 nan 8.310 nan 0.000 1.611 177 K N 1.213 121.559 120.400 -0.091 0.000 2.432 177 K HA 0.158 4.481 4.320 0.005 0.000 0.196 177 K C 0.760 177.064 176.600 -0.493 0.000 1.038 177 K CA 1.259 57.394 56.287 -0.254 0.000 0.986 177 K CB -0.447 31.876 32.500 -0.295 0.000 0.782 177 K HN 0.741 nan 8.250 nan 0.000 0.485 178 H N -1.294 117.811 119.070 0.058 0.000 2.961 178 H HA 0.574 5.133 4.556 0.005 0.000 0.371 178 H C -1.113 173.930 175.328 -0.475 0.000 1.190 178 H CA -0.996 54.957 56.048 -0.158 0.000 1.138 178 H CB 2.233 31.919 29.762 -0.127 0.000 1.816 178 H HN -0.049 nan 8.280 nan 0.000 0.551 179 A N 1.459 123.884 122.820 -0.658 0.000 2.427 179 A HA 0.585 4.908 4.320 0.005 0.000 0.298 179 A C -0.782 176.566 177.584 -0.393 0.000 1.036 179 A CA -0.634 50.974 52.037 -0.716 0.000 0.701 179 A CB 1.472 19.676 19.000 -1.326 0.000 1.250 179 A HN 0.547 nan 8.150 nan 0.000 0.412 180 T N 2.273 116.690 114.554 -0.228 0.000 2.824 180 T HA 0.573 4.926 4.350 0.005 0.000 0.282 180 T C -0.766 173.911 174.700 -0.040 0.000 0.993 180 T CA -0.073 61.962 62.100 -0.107 0.000 0.967 180 T CB 0.783 69.621 68.868 -0.051 0.000 0.960 180 T HN 0.382 nan 8.240 nan 0.000 0.441 181 I N 3.562 124.132 120.570 0.001 0.000 2.354 181 I HA 0.281 4.454 4.170 0.005 0.000 0.286 181 I C 0.415 176.559 176.117 0.045 0.000 1.007 181 I CA -0.622 60.710 61.300 0.052 0.000 1.167 181 I CB 1.192 39.244 38.000 0.086 0.000 1.320 181 I HN 0.444 nan 8.210 nan 0.000 0.458 182 E N 5.506 125.748 120.200 0.070 0.000 2.374 182 E HA 0.202 4.555 4.350 0.005 0.000 0.260 182 E C 0.885 177.508 176.600 0.039 0.000 1.101 182 E CA -0.421 56.017 56.400 0.062 0.000 0.907 182 E CB 0.843 30.602 29.700 0.099 0.000 1.014 182 E HN 0.280 nan 8.360 nan 0.000 0.427 183 K N 1.704 122.120 120.400 0.026 0.000 2.113 183 K HA -0.177 4.146 4.320 0.005 0.000 0.208 183 K C 1.354 177.956 176.600 0.003 0.000 1.047 183 K CA 1.299 57.592 56.287 0.010 0.000 0.928 183 K CB -0.328 32.177 32.500 0.008 0.000 0.716 183 K HN 0.561 nan 8.250 nan 0.000 0.446 184 N N 0.893 119.606 118.700 0.022 0.000 2.309 184 N HA -0.171 4.572 4.740 0.005 0.000 0.182 184 N C 1.273 176.779 175.510 -0.006 0.000 1.018 184 N CA 0.973 54.035 53.050 0.019 0.000 0.876 184 N CB -0.195 38.323 38.487 0.050 0.000 0.972 184 N HN 0.369 nan 8.380 nan 0.000 0.434 185 E N 0.748 120.946 120.200 -0.004 0.000 2.208 185 E HA 0.021 4.374 4.350 0.005 0.000 0.193 185 E C 2.063 178.527 176.600 -0.227 0.000 0.988 185 E CA 0.399 56.733 56.400 -0.109 0.000 0.828 185 E CB -0.063 29.616 29.700 -0.033 0.000 0.763 185 E HN 0.412 nan 8.360 nan 0.000 0.478 186 I N 1.526 122.014 120.570 -0.136 0.000 2.185 186 I HA -0.349 3.824 4.170 0.005 0.000 0.246 186 I C 2.682 178.700 176.117 -0.166 0.000 1.088 186 I CA 1.604 62.820 61.300 -0.140 0.000 1.347 186 I CB -0.566 37.392 38.000 -0.070 0.000 1.041 186 I HN 0.160 nan 8.210 nan 0.000 0.415 187 S N 1.009 116.626 115.700 -0.139 0.000 2.402 187 S HA -0.085 4.388 4.470 0.005 0.000 0.229 187 S C 1.956 176.440 174.600 -0.193 0.000 1.021 187 S CA 0.779 58.903 58.200 -0.127 0.000 0.974 187 S CB -0.742 62.408 63.200 -0.082 0.000 0.800 187 S HN 0.439 nan 8.310 nan 0.000 0.484 188 I N 0.873 121.266 120.570 -0.294 0.000 2.202 188 I HA -0.106 4.067 4.170 0.005 0.000 0.242 188 I C 2.532 178.320 176.117 -0.549 0.000 1.091 188 I CA 1.025 62.064 61.300 -0.436 0.000 1.368 188 I CB -0.444 37.171 38.000 -0.642 0.000 1.058 188 I HN 0.291 nan 8.210 nan 0.000 0.410 189 L N 0.579 121.418 121.223 -0.640 0.000 2.027 189 L HA -0.206 4.137 4.340 0.005 0.000 0.206 189 L C 2.570 179.291 176.870 -0.248 0.000 1.074 189 L CA 1.873 56.393 54.840 -0.534 0.000 0.745 189 L CB -0.768 40.962 42.059 -0.547 0.000 0.898 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 Q N -0.245 119.445 119.800 -0.184 0.000 2.084 190 Q HA -0.155 4.188 4.340 0.005 0.000 0.202 190 Q C 2.083 178.054 176.000 -0.048 0.000 0.978 190 Q CA 1.485 57.237 55.803 -0.085 0.000 0.844 190 Q CB -0.679 28.019 28.738 -0.066 0.000 0.898 190 Q HN 0.592 nan 8.270 nan 0.000 0.426 191 N N 0.591 119.247 118.700 -0.073 0.000 2.216 191 N HA -0.103 4.640 4.740 0.005 0.000 0.183 191 N C 1.769 177.298 175.510 0.032 0.000 1.017 191 N CA 0.484 53.521 53.050 -0.023 0.000 0.861 191 N CB -0.243 38.212 38.487 -0.054 0.000 0.986 191 N HN 0.122 nan 8.380 nan 0.000 0.428 192 L N 1.556 122.764 121.223 -0.026 0.000 2.141 192 L HA 0.006 4.349 4.340 0.005 0.000 0.209 192 L C 2.162 179.150 176.870 0.197 0.000 1.094 192 L CA 1.335 56.215 54.840 0.067 0.000 0.763 192 L CB -0.225 41.816 42.059 -0.030 0.000 0.908 192 L HN 0.003 nan 8.230 nan 0.000 0.437 193 R N -0.527 120.037 120.500 0.107 0.000 2.066 193 R HA -0.180 4.163 4.340 0.005 0.000 0.232 193 R C 2.326 178.706 176.300 0.134 0.000 1.131 193 R CA 1.597 57.770 56.100 0.120 0.000 0.955 193 R CB -0.298 30.042 30.300 0.066 0.000 0.851 193 R HN 0.323 nan 8.270 nan 0.000 0.432 194 K N -0.090 120.380 120.400 0.116 0.000 2.063 194 K HA -0.224 4.099 4.320 0.005 0.000 0.208 194 K C 1.891 178.579 176.600 0.147 0.000 1.048 194 K CA 1.663 58.013 56.287 0.105 0.000 0.928 194 K CB -0.224 32.327 32.500 0.085 0.000 0.713 194 K HN 0.222 nan 8.250 nan 0.000 0.442 195 W N 1.035 122.354 121.300 0.032 0.000 2.381 195 W HA -0.116 4.548 4.660 0.007 0.000 0.301 195 W C 1.929 178.524 176.519 0.126 0.000 1.205 195 W CA 2.007 59.375 57.345 0.038 0.000 1.285 195 W CB -0.312 29.135 29.460 -0.022 0.000 1.133 195 W HN 0.175 nan 8.180 nan 0.000 0.521 196 A N 0.820 123.810 122.820 0.283 0.000 1.908 196 A HA -0.272 4.051 4.320 0.005 0.000 0.218 196 A C 1.879 179.555 177.584 0.153 0.000 1.181 196 A CA 2.069 54.251 52.037 0.242 0.000 0.627 196 A CB -1.042 18.152 19.000 0.324 0.000 0.818 196 A HN 0.441 nan 8.150 nan 0.000 0.445 197 N N -0.258 118.488 118.700 0.077 0.000 2.188 197 N HA -0.135 4.608 4.740 0.005 0.000 0.184 197 N C 1.913 177.433 175.510 0.018 0.000 1.018 197 N CA 1.462 54.545 53.050 0.055 0.000 0.858 197 N CB -0.409 38.097 38.487 0.032 0.000 0.989 197 N HN 0.680 nan 8.380 nan 0.000 0.426 198 Q N -0.588 119.173 119.800 -0.065 0.000 2.079 198 Q HA -0.151 4.192 4.340 0.005 0.000 0.200 198 Q C 1.701 177.629 176.000 -0.121 0.000 0.974 198 Q CA 1.075 56.815 55.803 -0.106 0.000 0.840 198 Q CB -0.209 28.442 28.738 -0.145 0.000 0.898 198 Q HN 0.406 nan 8.270 nan 0.000 0.430 199 Y N 0.317 120.335 120.300 -0.471 0.000 2.133 199 Y HA -0.216 4.338 4.550 0.007 0.000 0.287 199 Y C 1.705 177.533 175.900 -0.119 0.000 1.134 199 Y CA 1.280 59.112 58.100 -0.446 0.000 1.133 199 Y CB -0.461 37.343 38.460 -1.093 0.000 0.987 199 Y HN -0.005 nan 8.280 nan 0.000 0.502 200 F N 0.233 120.045 119.950 -0.230 0.000 2.234 200 F HA -0.158 4.372 4.527 0.005 0.000 0.299 200 F C 2.781 178.493 175.800 -0.146 0.000 1.087 200 F CA 1.637 59.513 58.000 -0.207 0.000 1.340 200 F CB -0.671 38.291 39.000 -0.065 0.000 1.031 200 F HN 0.203 nan 8.300 nan 0.000 0.500 201 S N -2.372 113.347 115.700 0.031 0.000 2.496 201 S HA -0.023 4.450 4.470 0.005 0.000 0.224 201 S C 1.753 176.286 174.600 -0.112 0.000 0.996 201 S CA 0.916 59.098 58.200 -0.029 0.000 0.927 201 S CB -0.258 62.930 63.200 -0.019 0.000 0.774 201 S HN 0.162 nan 8.310 nan 0.000 0.524 202 S N -0.318 115.280 115.700 -0.170 0.000 2.497 202 S HA 0.401 4.874 4.470 0.005 0.000 0.218 202 S C -0.450 173.789 174.600 -0.603 0.000 1.023 202 S CA -0.266 57.715 58.200 -0.365 0.000 0.913 202 S CB -0.016 62.941 63.200 -0.406 0.000 0.800 202 S HN 0.615 nan 8.310 nan 0.000 0.505 203 Y N -0.098 120.085 120.300 -0.195 0.000 2.605 203 Y HA 0.407 4.960 4.550 0.005 0.000 0.343 203 Y C 1.391 177.113 175.900 -0.297 0.000 1.036 203 Y CA -0.926 57.044 58.100 -0.218 0.000 1.065 203 Y CB 1.183 39.502 38.460 -0.236 0.000 1.288 203 Y HN -0.182 nan 8.280 nan 0.000 0.481 204 S N -0.241 115.444 115.700 -0.024 0.000 2.383 204 S HA -0.148 4.325 4.470 0.005 0.000 0.227 204 S C 1.455 175.953 174.600 -0.170 0.000 1.026 204 S CA 1.425 59.579 58.200 -0.076 0.000 0.981 204 S CB -0.176 63.035 63.200 0.020 0.000 0.818 204 S HN 0.698 nan 8.310 nan 0.000 0.472 205 V N -0.242 119.524 119.914 -0.247 0.000 0.542 205 V HA -0.253 3.870 4.120 0.005 0.000 0.092 205 V C 0.190 176.269 176.094 -0.025 0.000 2.107 205 V CA 1.575 63.654 62.300 -0.368 0.000 3.514 205 V CB -1.054 30.216 31.823 -0.921 0.000 0.805 205 V HN 0.455 nan 8.190 nan 0.000 0.840 206 I N 3.232 123.851 120.570 0.083 0.000 2.256 206 I HA 0.325 4.498 4.170 0.005 0.000 0.294 206 I C 0.946 177.217 176.117 0.257 0.000 1.127 206 I CA 0.721 62.142 61.300 0.202 0.000 1.247 206 I CB 0.121 38.286 38.000 0.275 0.000 1.460 206 I HN 0.651 nan 8.210 nan 0.000 0.511 207 S N 3.482 119.314 115.700 0.220 0.000 2.608 207 S HA 0.115 4.588 4.470 0.005 0.000 0.261 207 S C 1.495 176.202 174.600 0.178 0.000 1.314 207 S CA -0.164 58.149 58.200 0.188 0.000 0.992 207 S CB 0.901 64.178 63.200 0.128 0.000 0.935 207 S HN 0.667 nan 8.310 nan 0.000 0.564 208 S N 0.407 116.116 115.700 0.014 0.000 2.419 208 S HA -0.206 4.267 4.470 0.005 0.000 0.235 208 S C 1.232 175.645 174.600 -0.310 0.000 1.019 208 S CA 1.248 59.275 58.200 -0.288 0.000 0.982 208 S CB -0.880 62.212 63.200 -0.181 0.000 0.789 208 S HN 0.892 nan 8.310 nan 0.000 0.490 209 D N 0.876 121.221 120.400 -0.092 0.000 2.349 209 D HA -0.008 4.635 4.640 0.005 0.000 0.224 209 D C 1.403 177.717 176.300 0.023 0.000 1.029 209 D CA 0.299 54.276 54.000 -0.039 0.000 0.879 209 D CB -0.340 40.472 40.800 0.021 0.000 0.906 209 D HN 0.502 nan 8.370 nan 0.000 0.528 210 M N -0.372 119.273 119.600 0.076 0.000 2.431 210 M HA 0.170 4.653 4.480 0.005 0.000 0.237 210 M C -0.605 175.890 176.300 0.325 0.000 1.130 210 M CA -0.127 55.297 55.300 0.207 0.000 1.002 210 M CB 0.109 32.861 32.600 0.253 0.000 1.524 210 M HN 0.053 nan 8.290 nan 0.000 0.482 211 Y N -4.067 116.283 120.300 0.084 0.000 2.725 211 Y HA 0.639 5.192 4.550 0.004 0.000 0.333 211 Y C -1.053 174.891 175.900 0.074 0.000 1.242 211 Y CA -1.444 56.714 58.100 0.096 0.000 1.059 211 Y CB 0.733 39.250 38.460 0.094 0.000 1.306 211 Y HN -0.299 nan 8.280 nan 0.000 0.454 212 T N 1.788 116.468 114.554 0.210 0.000 2.824 212 T HA 0.728 5.081 4.350 0.005 0.000 0.282 212 T C -0.223 174.509 174.700 0.053 0.000 0.993 212 T CA -0.354 61.756 62.100 0.016 0.000 0.967 212 T CB 1.370 70.180 68.868 -0.096 0.000 0.960 212 T HN 0.956 nan 8.240 nan 0.000 0.441 213 A N 2.977 125.788 122.820 -0.015 0.000 2.511 213 A HA 0.312 4.634 4.320 0.005 0.000 0.242 213 A C 1.527 179.097 177.584 -0.024 0.000 1.069 213 A CA -0.236 51.818 52.037 0.028 0.000 0.763 213 A CB -0.240 18.760 19.000 0.000 0.000 1.001 213 A HN 1.013 nan 8.150 nan 0.000 0.498 214 L N 1.681 122.922 121.223 0.030 0.000 2.127 214 L HA -0.208 4.135 4.340 0.005 0.000 0.211 214 L C 2.178 179.137 176.870 0.148 0.000 1.089 214 L CA 1.558 56.414 54.840 0.025 0.000 0.757 214 L CB -0.527 41.616 42.059 0.139 0.000 0.899 214 L HN 0.976 nan 8.230 nan 0.000 0.434 215 N N -0.494 118.274 118.700 0.114 0.000 2.521 215 N HA -0.132 4.611 4.740 0.005 0.000 0.188 215 N C 1.003 176.522 175.510 0.016 0.000 1.146 215 N CA 0.703 53.815 53.050 0.103 0.000 0.893 215 N CB 0.003 38.530 38.487 0.068 0.000 0.975 215 N HN 0.246 nan 8.380 nan 0.000 0.451 216 K N -0.506 119.860 120.400 -0.057 0.000 2.438 216 K HA 0.348 4.671 4.320 0.005 0.000 0.206 216 K C 1.230 177.673 176.600 -0.262 0.000 1.081 216 K CA 0.258 56.465 56.287 -0.132 0.000 1.053 216 K CB 0.636 33.062 32.500 -0.124 0.000 0.908 216 K HN 0.175 nan 8.250 nan 0.000 0.556 217 A N 1.393 124.026 122.820 -0.311 0.000 1.940 217 A HA -0.225 4.097 4.320 0.005 0.000 0.219 217 A C 2.162 179.476 177.584 -0.451 0.000 1.176 217 A CA 1.582 53.251 52.037 -0.612 0.000 0.631 217 A CB -0.322 18.390 19.000 -0.481 0.000 0.814 217 A HN 0.386 nan 8.150 nan 0.000 0.446 218 Q N -0.806 118.713 119.800 -0.468 0.000 2.364 218 Q HA 0.008 4.351 4.340 0.005 0.000 0.207 218 Q C 1.806 177.591 176.000 -0.358 0.000 0.970 218 Q CA 1.019 56.368 55.803 -0.756 0.000 0.888 218 Q CB -0.255 27.988 28.738 -0.826 0.000 0.951 218 Q HN 0.635 nan 8.270 nan 0.000 0.469 219 A N -0.167 122.501 122.820 -0.253 0.000 2.169 219 A HA 0.024 4.347 4.320 0.005 0.000 0.212 219 A C 0.586 178.105 177.584 -0.109 0.000 1.153 219 A CA -0.008 51.938 52.037 -0.153 0.000 0.756 219 A CB 0.161 19.084 19.000 -0.128 0.000 0.813 219 A HN 0.269 nan 8.150 nan 0.000 0.471 220 Q N 0.235 119.956 119.800 -0.132 0.000 2.332 220 Q HA 0.118 4.461 4.340 0.005 0.000 0.263 220 Q C 0.436 176.475 176.000 0.066 0.000 0.979 220 Q CA 0.149 55.938 55.803 -0.023 0.000 0.885 220 Q CB 1.147 29.885 28.738 0.000 0.000 1.218 220 Q HN 0.440 nan 8.270 nan 0.000 0.405 221 K N 0.879 121.324 120.400 0.076 0.000 2.097 221 K HA -0.073 4.250 4.320 0.005 0.000 0.205 221 K C 0.975 177.647 176.600 0.121 0.000 1.050 221 K CA 1.245 57.581 56.287 0.083 0.000 0.938 221 K CB 0.303 32.841 32.500 0.064 0.000 0.718 221 K HN 0.740 nan 8.250 nan 0.000 0.442 222 G N 0.210 109.105 108.800 0.159 0.000 3.310 222 G HA2 0.052 4.015 3.960 0.005 0.000 0.174 222 G HA3 0.052 4.015 3.960 0.005 0.000 0.174 222 G C -1.294 173.740 174.900 0.225 0.000 1.097 222 G CA -0.351 44.847 45.100 0.163 0.000 0.795 222 G HN 0.264 nan 8.290 nan 0.000 0.670 223 D N -0.184 120.298 120.400 0.137 0.000 2.358 223 D HA 0.523 5.166 4.640 0.005 0.000 0.244 223 D C -0.478 175.898 176.300 0.127 0.000 1.163 223 D CA -0.049 53.959 54.000 0.014 0.000 0.945 223 D CB 1.434 42.214 40.800 -0.033 0.000 1.152 223 D HN 0.403 nan 8.370 nan 0.000 0.451 224 F N -2.483 117.502 119.950 0.060 0.000 2.779 224 F HA 0.491 5.020 4.527 0.004 0.000 0.316 224 F C -1.379 174.454 175.800 0.056 0.000 1.164 224 F CA -1.208 56.825 58.000 0.054 0.000 0.924 224 F CB 0.921 39.944 39.000 0.039 0.000 1.348 224 F HN 0.033 nan 8.300 nan 0.000 0.467 225 D N 0.646 121.225 120.400 0.298 0.000 2.326 225 D HA 0.720 5.363 4.640 0.005 0.000 0.248 225 D C -0.971 175.524 176.300 0.326 0.000 1.001 225 D CA -0.364 53.760 54.000 0.206 0.000 0.961 225 D CB 2.547 43.461 40.800 0.189 0.000 1.183 225 D HN 0.462 nan 8.370 nan 0.000 0.502 226 V N 0.453 120.473 119.914 0.177 0.000 2.925 226 V HA 0.418 4.541 4.120 0.005 0.000 0.311 226 V C -0.574 175.492 176.094 -0.047 0.000 1.104 226 V CA -0.824 61.556 62.300 0.133 0.000 0.954 226 V CB 2.523 34.396 31.823 0.083 0.000 1.022 226 V HN 0.292 nan 8.190 nan 0.000 0.427 227 V N 2.995 122.793 119.914 -0.194 0.000 2.409 227 V HA 0.910 5.033 4.120 0.005 0.000 0.290 227 V C 0.062 176.063 176.094 -0.154 0.000 1.017 227 V CA -0.038 62.077 62.300 -0.308 0.000 0.841 227 V CB 1.236 32.581 31.823 -0.797 0.000 1.003 227 V HN 1.131 nan 8.190 nan 0.000 0.426 228 A N 4.576 127.350 122.820 -0.078 0.000 2.593 228 A HA 0.840 5.163 4.320 0.005 0.000 0.290 228 A C -0.941 176.614 177.584 -0.047 0.000 1.126 228 A CA -0.877 51.131 52.037 -0.049 0.000 0.695 228 A CB 1.926 20.912 19.000 -0.022 0.000 1.290 228 A HN 0.634 nan 8.150 nan 0.000 0.414 229 K N 0.869 121.241 120.400 -0.046 0.000 2.172 229 K HA 0.603 4.926 4.320 0.005 0.000 0.276 229 K C -1.079 175.491 176.600 -0.050 0.000 1.013 229 K CA -0.411 55.847 56.287 -0.049 0.000 0.913 229 K CB 0.582 33.051 32.500 -0.051 0.000 1.055 229 K HN 0.580 nan 8.250 nan 0.000 0.461 230 I N 6.166 126.705 120.570 -0.052 0.000 2.322 230 I HA -0.035 4.138 4.170 0.005 0.000 0.292 230 I C 0.704 176.793 176.117 -0.047 0.000 1.060 230 I CA -0.384 60.883 61.300 -0.055 0.000 1.309 230 I CB 0.854 38.817 38.000 -0.063 0.000 1.415 230 I HN 0.649 nan 8.210 nan 0.000 0.492 231 L N 5.204 126.396 121.223 -0.051 0.000 2.270 231 L HA 0.134 4.477 4.340 0.005 0.000 0.210 231 L C 0.652 177.515 176.870 -0.011 0.000 1.104 231 L CA 1.253 56.069 54.840 -0.040 0.000 0.804 231 L CB -0.489 41.536 42.059 -0.056 0.000 0.937 231 L HN 0.660 nan 8.230 nan 0.000 0.450 232 Q N -1.112 118.685 119.800 -0.006 0.000 2.386 232 Q HA 0.417 4.760 4.340 0.005 0.000 0.274 232 Q C -2.004 174.018 176.000 0.035 0.000 1.011 232 Q CA -0.404 55.416 55.803 0.027 0.000 0.867 232 Q CB 2.238 31.012 28.738 0.060 0.000 1.409 232 Q HN -0.206 nan 8.270 nan 0.000 0.395 233 V N 3.465 123.401 119.914 0.037 0.000 2.304 233 V HA 0.278 4.401 4.120 0.005 0.000 0.278 233 V C -0.945 175.181 176.094 0.054 0.000 1.018 233 V CA -0.598 61.722 62.300 0.033 0.000 0.814 233 V CB 0.829 32.650 31.823 -0.003 0.000 1.021 233 V HN 0.742 nan 8.190 nan 0.000 0.440 234 H N 3.292 122.340 119.070 -0.037 0.000 2.556 234 H HA 0.362 4.921 4.556 0.005 0.000 0.310 234 H C 0.113 175.379 175.328 -0.104 0.000 1.057 234 H CA -0.428 55.556 56.048 -0.105 0.000 1.264 234 H CB 1.035 30.724 29.762 -0.120 0.000 1.404 234 H HN 0.706 nan 8.280 nan 0.000 0.462 235 E N 5.353 125.249 120.200 -0.507 0.000 2.081 235 E HA -0.020 4.333 4.350 0.005 0.000 0.270 235 E C 0.426 176.615 176.600 -0.685 0.000 1.180 235 E CA -0.226 55.915 56.400 -0.431 0.000 0.926 235 E CB 0.331 29.886 29.700 -0.241 0.000 1.035 235 E HN 0.716 nan 8.360 nan 0.000 0.418 236 L N 4.914 125.840 121.223 -0.495 0.000 2.109 236 L HA 0.000 4.343 4.340 0.005 0.000 0.207 236 L C -0.037 176.750 176.870 -0.139 0.000 1.086 236 L CA 1.916 56.561 54.840 -0.325 0.000 0.760 236 L CB 0.008 42.002 42.059 -0.109 0.000 0.910 236 L HN 0.740 nan 8.230 nan 0.000 0.437 237 D N -4.651 115.683 120.400 -0.110 0.000 2.851 237 D HA 0.022 4.665 4.640 0.005 0.000 0.339 237 D C 0.522 176.732 176.300 -0.149 0.000 1.347 237 D CA -0.214 53.740 54.000 -0.077 0.000 0.888 237 D CB -0.003 40.799 40.800 0.002 0.000 1.431 237 D HN -0.051 nan 8.370 nan 0.000 0.509 238 E N -1.337 118.690 120.200 -0.289 0.000 2.171 238 E HA -0.227 4.126 4.350 0.005 0.000 0.197 238 E C 0.373 176.680 176.600 -0.488 0.000 0.997 238 E CA 1.480 57.588 56.400 -0.487 0.000 0.810 238 E CB -0.070 29.141 29.700 -0.814 0.000 0.738 238 E HN 0.568 nan 8.360 nan 0.000 0.467 239 Y N -1.186 119.098 120.300 -0.028 0.000 2.453 239 Y HA 0.295 4.848 4.550 0.005 0.000 0.247 239 Y C 0.113 175.989 175.900 -0.039 0.000 1.124 239 Y CA -0.302 57.778 58.100 -0.033 0.000 1.243 239 Y CB 0.965 39.404 38.460 -0.035 0.000 1.213 239 Y HN -0.177 nan 8.280 nan 0.000 0.523 240 T N 0.994 115.605 114.554 0.096 0.000 2.886 240 T HA 0.370 4.723 4.350 0.005 0.000 0.292 240 T C -0.782 173.912 174.700 -0.011 0.000 1.012 240 T CA -0.972 61.159 62.100 0.051 0.000 0.982 240 T CB 1.830 70.737 68.868 0.064 0.000 1.018 240 T HN -0.049 nan 8.240 nan 0.000 0.451 241 N N 1.899 120.603 118.700 0.006 0.000 2.417 241 N HA 0.332 5.075 4.740 0.005 0.000 0.300 241 N C -0.661 174.864 175.510 0.026 0.000 1.102 241 N CA -0.609 52.431 53.050 -0.016 0.000 0.886 241 N CB 2.059 40.551 38.487 0.008 0.000 1.203 241 N HN 0.722 nan 8.380 nan 0.000 0.496 242 E N 2.030 122.253 120.200 0.039 0.000 2.155 242 E HA 0.246 4.599 4.350 0.005 0.000 0.264 242 E C -1.091 175.606 176.600 0.161 0.000 0.886 242 E CA -0.652 55.828 56.400 0.132 0.000 0.752 242 E CB 0.755 30.576 29.700 0.201 0.000 1.133 242 E HN 0.231 nan 8.360 nan 0.000 0.414 243 L N 4.275 125.579 121.223 0.134 0.000 2.312 243 L HA 0.334 4.677 4.340 0.005 0.000 0.281 243 L C 0.148 177.054 176.870 0.060 0.000 1.070 243 L CA 0.049 54.935 54.840 0.077 0.000 0.805 243 L CB 1.110 43.181 42.059 0.019 0.000 1.174 243 L HN 0.451 nan 8.230 nan 0.000 0.434 244 K N 4.458 124.836 120.400 -0.037 0.000 2.316 244 K HA 0.613 4.936 4.320 0.005 0.000 0.267 244 K C -1.383 175.101 176.600 -0.194 0.000 1.025 244 K CA -0.421 55.687 56.287 -0.299 0.000 0.896 244 K CB 0.561 32.925 32.500 -0.228 0.000 1.124 244 K HN 0.525 nan 8.250 nan 0.000 0.451 245 L N 3.414 124.524 121.223 -0.188 0.000 2.330 245 L HA 0.577 4.920 4.340 0.005 0.000 0.271 245 L C -0.491 176.350 176.870 -0.049 0.000 1.013 245 L CA -0.943 53.850 54.840 -0.078 0.000 0.816 245 L CB 1.864 43.913 42.059 -0.017 0.000 1.287 245 L HN 0.554 nan 8.230 nan 0.000 0.435 246 K N 1.668 122.052 120.400 -0.025 0.000 2.553 246 K HA 0.290 4.613 4.320 0.005 0.000 0.250 246 K C -1.665 174.939 176.600 0.007 0.000 0.953 246 K CA -0.596 55.691 56.287 -0.000 0.000 0.800 246 K CB 1.852 34.334 32.500 -0.029 0.000 1.243 246 K HN 0.724 nan 8.250 nan 0.000 0.435 247 D N 2.564 122.986 120.400 0.037 0.000 2.588 247 D HA 0.244 4.887 4.640 0.005 0.000 0.268 247 D C 0.821 177.141 176.300 0.033 0.000 1.176 247 D CA -0.358 53.661 54.000 0.031 0.000 1.080 247 D CB 0.652 41.488 40.800 0.060 0.000 1.186 247 D HN 0.404 nan 8.370 nan 0.000 0.619 248 A N -0.387 122.460 122.820 0.045 0.000 2.125 248 A HA -0.104 4.219 4.320 0.005 0.000 0.219 248 A C 1.974 179.581 177.584 0.039 0.000 1.156 248 A CA 2.073 54.134 52.037 0.040 0.000 0.671 248 A CB -0.969 18.067 19.000 0.061 0.000 0.794 248 A HN 0.589 nan 8.150 nan 0.000 0.459 249 S N -2.152 113.579 115.700 0.053 0.000 2.562 249 S HA 0.348 4.821 4.470 0.005 0.000 0.221 249 S C 1.523 176.146 174.600 0.039 0.000 0.975 249 S CA 1.140 59.366 58.200 0.044 0.000 0.918 249 S CB -0.254 62.977 63.200 0.052 0.000 0.772 249 S HN 1.856 nan 8.310 nan 0.000 0.531 250 G N 0.165 108.987 108.800 0.038 0.000 2.199 250 G HA2 -0.233 3.730 3.960 0.005 0.000 0.254 250 G HA3 -0.233 3.730 3.960 0.005 0.000 0.254 250 G C 0.003 174.928 174.900 0.042 0.000 0.982 250 G CA 0.132 45.248 45.100 0.027 0.000 0.632 250 G HN 0.541 nan 8.290 nan 0.000 0.529 251 Q N 0.397 120.245 119.800 0.079 0.000 2.332 251 Q HA 0.499 4.842 4.340 0.005 0.000 0.263 251 Q C 0.170 176.250 176.000 0.134 0.000 0.979 251 Q CA 0.029 55.902 55.803 0.118 0.000 0.885 251 Q CB 1.691 30.559 28.738 0.216 0.000 1.218 251 Q HN 0.273 nan 8.270 nan 0.000 0.405 252 V N 4.420 124.371 119.914 0.062 0.000 2.483 252 V HA 0.496 4.619 4.120 0.005 0.000 0.295 252 V C -0.538 175.540 176.094 -0.027 0.000 1.035 252 V CA -0.336 61.964 62.300 0.000 0.000 0.896 252 V CB 0.974 32.745 31.823 -0.087 0.000 0.986 252 V HN 0.584 nan 8.190 nan 0.000 0.447 253 F N 2.732 122.599 119.950 -0.138 0.000 2.599 253 F HA 0.672 5.202 4.527 0.005 0.000 0.311 253 F C -0.682 174.974 175.800 -0.240 0.000 1.076 253 F CA -0.687 57.273 58.000 -0.066 0.000 0.937 253 F CB 2.137 41.161 39.000 0.041 0.000 1.282 253 F HN 0.322 nan 8.300 nan 0.000 0.460 254 Y N 0.194 120.625 120.300 0.219 0.000 2.487 254 Y HA 0.665 5.218 4.550 0.005 0.000 0.337 254 Y C 0.162 176.148 175.900 0.143 0.000 1.076 254 Y CA -0.747 57.432 58.100 0.132 0.000 1.115 254 Y CB 2.358 40.859 38.460 0.068 0.000 1.235 254 Y HN 0.476 nan 8.280 nan 0.000 0.468 255 T N 2.527 117.226 114.554 0.243 0.000 2.942 255 T HA 0.513 4.866 4.350 0.005 0.000 0.327 255 T C -1.586 173.189 174.700 0.125 0.000 1.360 255 T CA -0.705 61.487 62.100 0.153 0.000 1.055 255 T CB 0.619 69.540 68.868 0.087 0.000 1.261 255 T HN 0.520 nan 8.240 nan 0.000 0.485 256 L N 3.138 124.419 121.223 0.096 0.000 2.326 256 L HA 0.658 5.001 4.340 0.005 0.000 0.278 256 L C 0.320 177.249 176.870 0.098 0.000 1.092 256 L CA -0.578 54.312 54.840 0.084 0.000 0.810 256 L CB 1.586 43.680 42.059 0.059 0.000 1.153 256 L HN 0.602 nan 8.230 nan 0.000 0.439 257 S N 4.225 119.992 115.700 0.113 0.000 2.779 257 S HA 0.473 4.946 4.470 0.005 0.000 0.293 257 S C -0.560 174.118 174.600 0.130 0.000 1.150 257 S CA -0.745 57.578 58.200 0.205 0.000 1.057 257 S CB 0.593 63.924 63.200 0.219 0.000 1.021 257 S HN 0.473 nan 8.310 nan 0.000 0.485 258 L N 5.553 126.798 121.223 0.037 0.000 2.525 258 L HA 0.168 4.511 4.340 0.005 0.000 0.278 258 L C 1.676 178.541 176.870 -0.009 0.000 1.218 258 L CA -0.129 54.691 54.840 -0.035 0.000 0.878 258 L CB 0.403 42.372 42.059 -0.150 0.000 1.127 258 L HN 0.769 nan 8.230 nan 0.000 0.492 259 K N 2.027 122.440 120.400 0.023 0.000 2.057 259 K HA -0.201 4.122 4.320 0.005 0.000 0.207 259 K C 1.739 178.358 176.600 0.030 0.000 1.049 259 K CA 1.094 57.402 56.287 0.036 0.000 0.931 259 K CB -0.104 32.413 32.500 0.028 0.000 0.714 259 K HN 0.457 nan 8.250 nan 0.000 0.440 260 L N 1.878 123.106 121.223 0.009 0.000 2.056 260 L HA -0.147 4.196 4.340 0.005 0.000 0.207 260 L C 2.213 179.082 176.870 -0.001 0.000 1.078 260 L CA 1.808 56.658 54.840 0.017 0.000 0.749 260 L CB -0.310 41.756 42.059 0.011 0.000 0.901 260 L HN 0.010 nan 8.230 nan 0.000 0.433 261 K N -0.954 119.344 120.400 -0.169 0.000 2.025 261 K HA -0.098 4.225 4.320 0.005 0.000 0.207 261 K C 0.022 176.459 176.600 -0.271 0.000 1.049 261 K CA 1.235 57.268 56.287 -0.424 0.000 0.933 261 K CB -0.084 31.796 32.500 -1.033 0.000 0.714 261 K HN 0.323 nan 8.250 nan 0.000 0.438 262 F N 1.270 121.289 119.950 0.115 0.000 2.531 262 F HA 0.282 4.812 4.527 0.005 0.000 0.333 262 F C -1.888 173.992 175.800 0.132 0.000 1.292 262 F CA -1.955 56.159 58.000 0.191 0.000 1.184 262 F CB 1.659 40.736 39.000 0.129 0.000 1.426 262 F HN 0.027 nan 8.300 nan 0.000 0.559 263 P HA -0.145 nan 4.420 nan 0.000 0.242 263 P C 0.844 178.210 177.300 0.110 0.000 1.197 263 P CA 1.136 64.310 63.100 0.124 0.000 0.765 263 P CB -0.135 31.612 31.700 0.079 0.000 0.936 264 H N -0.524 118.468 119.070 -0.130 0.000 2.551 264 H HA 0.130 4.689 4.556 0.005 0.000 0.271 264 H C 0.515 175.798 175.328 -0.074 0.000 0.984 264 H CA -0.399 55.570 56.048 -0.131 0.000 1.164 264 H CB -1.482 28.141 29.762 -0.231 0.000 1.437 264 H HN -0.098 nan 8.280 nan 0.000 0.550 265 V N 0.827 120.546 119.914 -0.325 0.000 2.599 265 V HA 0.344 4.466 4.120 0.005 0.000 0.300 265 V C 0.117 176.128 176.094 -0.138 0.000 1.034 265 V CA -0.506 61.618 62.300 -0.292 0.000 1.115 265 V CB 0.559 32.272 31.823 -0.184 0.000 0.934 265 V HN 0.182 nan 8.190 nan 0.000 0.485 266 R N 2.545 122.973 120.500 -0.120 0.000 2.621 266 R HA 0.475 4.818 4.340 0.005 0.000 0.284 266 R C -0.319 175.950 176.300 -0.052 0.000 0.998 266 R CA -0.616 55.446 56.100 -0.064 0.000 0.895 266 R CB 1.961 32.233 30.300 -0.047 0.000 1.195 266 R HN 0.851 nan 8.270 nan 0.000 0.450 267 T N 0.790 115.324 114.554 -0.033 0.000 2.928 267 T HA 0.273 4.625 4.350 0.005 0.000 0.305 267 T C 1.275 175.959 174.700 -0.027 0.000 1.035 267 T CA 1.485 63.569 62.100 -0.026 0.000 1.145 267 T CB 0.570 69.431 68.868 -0.012 0.000 0.963 267 T HN 0.806 nan 8.240 nan 0.000 0.545 268 G N 2.336 111.118 108.800 -0.030 0.000 2.199 268 G HA2 -0.192 3.771 3.960 0.005 0.000 0.254 268 G HA3 -0.192 3.771 3.960 0.005 0.000 0.254 268 G C 0.030 174.910 174.900 -0.033 0.000 0.982 268 G CA -0.286 44.795 45.100 -0.031 0.000 0.632 268 G HN 0.633 nan 8.290 nan 0.000 0.529 269 E N 0.003 120.183 120.200 -0.034 0.000 2.283 269 E HA 0.573 4.926 4.350 0.005 0.000 0.271 269 E C 0.103 176.689 176.600 -0.023 0.000 1.031 269 E CA -0.561 55.824 56.400 -0.025 0.000 0.868 269 E CB 2.167 31.852 29.700 -0.025 0.000 1.094 269 E HN 0.156 nan 8.360 nan 0.000 0.401 270 V N 2.253 122.168 119.914 0.002 0.000 2.427 270 V HA 0.335 4.458 4.120 0.005 0.000 0.286 270 V C 0.215 176.392 176.094 0.140 0.000 1.034 270 V CA -0.594 61.714 62.300 0.012 0.000 0.893 270 V CB 1.421 33.198 31.823 -0.076 0.000 0.982 270 V HN 0.488 nan 8.190 nan 0.000 0.452 271 V N 2.759 122.736 119.914 0.106 0.000 3.040 271 V HA 0.738 4.861 4.120 0.005 0.000 0.312 271 V C -0.555 175.611 176.094 0.119 0.000 1.115 271 V CA -1.187 61.183 62.300 0.118 0.000 0.998 271 V CB 2.001 33.787 31.823 -0.061 0.000 1.042 271 V HN 0.900 nan 8.190 nan 0.000 0.433 272 R N 2.452 122.983 120.500 0.051 0.000 2.393 272 R HA 0.723 5.066 4.340 0.005 0.000 0.310 272 R C -1.369 174.891 176.300 -0.068 0.000 0.968 272 R CA -0.732 55.366 56.100 -0.004 0.000 0.867 272 R CB 1.435 31.714 30.300 -0.035 0.000 1.124 272 R HN 0.888 nan 8.270 nan 0.000 0.450 273 I N 4.546 125.080 120.570 -0.061 0.000 2.330 273 I HA 0.278 4.451 4.170 0.005 0.000 0.289 273 I C -0.100 175.991 176.117 -0.044 0.000 1.001 273 I CA -0.995 60.252 61.300 -0.088 0.000 1.193 273 I CB 1.521 39.459 38.000 -0.103 0.000 1.345 273 I HN 0.490 nan 8.210 nan 0.000 0.461 274 R N 5.710 126.192 120.500 -0.031 0.000 2.196 274 R HA 0.343 4.686 4.340 0.005 0.000 0.340 274 R C -0.229 176.073 176.300 0.004 0.000 1.043 274 R CA 0.074 56.179 56.100 0.010 0.000 0.883 274 R CB 0.383 30.708 30.300 0.041 0.000 1.078 274 R HN 0.680 nan 8.270 nan 0.000 0.462 275 S N 2.250 117.932 115.700 -0.029 0.000 3.715 275 S HA 0.003 4.475 4.470 0.005 0.000 0.677 275 S C -1.169 173.315 174.600 -0.194 0.000 0.537 275 S CA 0.289 58.450 58.200 -0.064 0.000 1.443 275 S CB -1.349 61.911 63.200 0.101 0.000 0.888 275 S HN 1.070 nan 8.310 nan 0.000 1.014 276 A N 3.888 126.447 122.820 -0.436 0.000 2.454 276 A HA 0.977 5.300 4.320 0.005 0.000 0.302 276 A C 0.085 177.145 177.584 -0.873 0.000 1.079 276 A CA 0.050 51.760 52.037 -0.545 0.000 0.731 276 A CB 1.834 20.524 19.000 -0.517 0.000 1.299 276 A HN 1.673 nan 8.150 nan 0.000 0.413 277 T N -1.640 112.653 114.554 -0.435 0.000 2.907 277 T HA 0.569 4.922 4.350 0.005 0.000 0.292 277 T C -0.747 174.039 174.700 0.143 0.000 1.043 277 T CA -0.456 61.551 62.100 -0.156 0.000 1.003 277 T CB 1.122 69.993 68.868 0.004 0.000 1.084 277 T HN 0.716 nan 8.240 nan 0.000 0.483 278 Y N 1.921 122.421 120.300 0.332 0.000 2.402 278 Y HA 0.340 4.893 4.550 0.005 0.000 0.333 278 Y C 0.187 176.222 175.900 0.226 0.000 1.076 278 Y CA -0.381 57.919 58.100 0.335 0.000 1.299 278 Y CB 0.613 39.269 38.460 0.326 0.000 1.197 278 Y HN 0.764 nan 8.280 nan 0.000 0.517 279 D N 5.647 125.872 120.400 -0.291 0.000 2.365 279 D HA 0.043 4.686 4.640 0.005 0.000 0.237 279 D C 0.470 176.629 176.300 -0.234 0.000 1.190 279 D CA 0.124 54.020 54.000 -0.173 0.000 0.867 279 D CB 0.752 41.484 40.800 -0.113 0.000 1.050 279 D HN 0.672 nan 8.370 nan 0.000 0.491 280 E N 1.605 121.840 120.200 0.058 0.000 2.427 280 E HA -0.075 4.278 4.350 0.005 0.000 0.196 280 E C 1.346 177.997 176.600 0.083 0.000 1.028 280 E CA 0.646 57.150 56.400 0.174 0.000 0.864 280 E CB 0.171 30.004 29.700 0.222 0.000 0.813 280 E HN 0.601 nan 8.360 nan 0.000 0.514 281 T N -2.520 112.053 114.554 0.031 0.000 3.086 281 T HA 0.166 4.519 4.350 0.005 0.000 0.250 281 T C 0.796 175.496 174.700 0.000 0.000 1.074 281 T CA -0.309 61.804 62.100 0.021 0.000 0.988 281 T CB 0.216 69.095 68.868 0.018 0.000 0.988 281 T HN -0.240 nan 8.240 nan 0.000 0.530 282 S N 1.465 117.149 115.700 -0.027 0.000 2.404 282 S HA 0.373 4.846 4.470 0.005 0.000 0.309 282 S C 1.021 175.607 174.600 -0.023 0.000 1.076 282 S CA -0.575 57.604 58.200 -0.036 0.000 1.095 282 S CB 1.292 64.457 63.200 -0.058 0.000 0.972 282 S HN 0.467 nan 8.310 nan 0.000 0.484 283 T N 2.551 117.100 114.554 -0.009 0.000 3.031 283 T HA -0.002 4.351 4.350 0.005 0.000 0.254 283 T C 1.555 176.250 174.700 -0.009 0.000 1.060 283 T CA 0.704 62.805 62.100 0.002 0.000 1.135 283 T CB 0.031 68.904 68.868 0.009 0.000 0.896 283 T HN 0.382 nan 8.240 nan 0.000 0.472 284 Q N 1.195 120.982 119.800 -0.022 0.000 2.245 284 Q HA 0.127 4.470 4.340 0.005 0.000 0.201 284 Q C 0.554 176.526 176.000 -0.047 0.000 0.955 284 Q CA 0.824 56.608 55.803 -0.031 0.000 0.870 284 Q CB 0.108 28.825 28.738 -0.035 0.000 0.945 284 Q HN 0.705 nan 8.270 nan 0.000 0.461 285 K N -1.175 119.190 120.400 -0.057 0.000 2.575 285 K HA 0.418 4.740 4.320 0.005 0.000 0.279 285 K C -0.832 175.727 176.600 -0.069 0.000 0.969 285 K CA -0.970 55.285 56.287 -0.053 0.000 0.868 285 K CB 1.348 33.778 32.500 -0.118 0.000 1.457 285 K HN -0.403 nan 8.250 nan 0.000 0.426 286 K N 1.631 121.952 120.400 -0.131 0.000 2.349 286 K HA 0.300 4.623 4.320 0.005 0.000 0.289 286 K C -0.659 175.871 176.600 -0.116 0.000 1.064 286 K CA -0.454 55.581 56.287 -0.420 0.000 0.947 286 K CB 1.174 32.980 32.500 -1.158 0.000 1.007 286 K HN 0.464 nan 8.250 nan 0.000 0.478 287 V N 4.951 124.901 119.914 0.060 0.000 2.656 287 V HA 0.436 4.559 4.120 0.005 0.000 0.307 287 V C -0.044 176.224 176.094 0.291 0.000 1.051 287 V CA -0.987 61.458 62.300 0.243 0.000 0.893 287 V CB 2.063 33.935 31.823 0.081 0.000 0.999 287 V HN 0.542 nan 8.190 nan 0.000 0.426 288 L N 4.862 126.248 121.223 0.272 0.000 2.317 288 L HA 0.612 4.955 4.340 0.005 0.000 0.281 288 L C -0.608 176.286 176.870 0.040 0.000 1.024 288 L CA -0.478 54.424 54.840 0.104 0.000 0.810 288 L CB 1.821 43.890 42.059 0.016 0.000 1.240 288 L HN 0.457 nan 8.230 nan 0.000 0.427 289 I N 3.872 124.435 120.570 -0.011 0.000 2.359 289 I HA 0.364 4.537 4.170 0.005 0.000 0.294 289 I C -0.292 175.780 176.117 -0.075 0.000 0.987 289 I CA -0.406 60.878 61.300 -0.027 0.000 1.225 289 I CB 1.469 39.456 38.000 -0.021 0.000 1.366 289 I HN 0.360 nan 8.210 nan 0.000 0.466 290 L N 4.881 126.066 121.223 -0.063 0.000 2.334 290 L HA 0.559 4.901 4.340 0.005 0.000 0.272 290 L C 0.048 176.834 176.870 -0.139 0.000 1.020 290 L CA -0.432 54.353 54.840 -0.092 0.000 0.812 290 L CB 1.858 43.908 42.059 -0.015 0.000 1.264 290 L HN 0.557 nan 8.230 nan 0.000 0.439 291 S N -2.101 113.442 115.700 -0.262 0.000 2.739 291 S HA 0.229 4.702 4.470 0.005 0.000 0.306 291 S C 0.770 175.169 174.600 -0.335 0.000 1.115 291 S CA -0.564 57.398 58.200 -0.397 0.000 0.985 291 S CB 1.318 63.967 63.200 -0.918 0.000 1.133 291 S HN 0.828 nan 8.310 nan 0.000 0.541 292 H N -0.095 118.733 119.070 -0.404 0.000 2.456 292 H HA -0.134 4.425 4.556 0.005 0.000 0.296 292 H C 1.455 176.764 175.328 -0.032 0.000 1.079 292 H CA 2.020 57.960 56.048 -0.180 0.000 1.322 292 H CB -0.537 29.205 29.762 -0.033 0.000 1.388 292 H HN 0.752 nan 8.280 nan 0.000 0.538 293 Y N 0.294 120.381 120.300 -0.355 0.000 2.523 293 Y HA 0.362 4.915 4.550 0.005 0.000 0.279 293 Y C 0.663 176.550 175.900 -0.023 0.000 1.139 293 Y CA -0.569 57.360 58.100 -0.285 0.000 1.296 293 Y CB -0.384 37.553 38.460 -0.871 0.000 1.045 293 Y HN 0.009 nan 8.280 nan 0.000 0.538 294 S N 1.940 117.600 115.700 -0.067 0.000 2.573 294 S HA 0.097 4.570 4.470 0.005 0.000 0.277 294 S C -0.183 174.577 174.600 0.266 0.000 1.346 294 S CA -0.342 57.900 58.200 0.071 0.000 1.034 294 S CB 0.358 63.538 63.200 -0.033 0.000 0.879 294 S HN 0.536 nan 8.310 nan 0.000 0.528 295 N N 0.371 119.194 118.700 0.206 0.000 2.277 295 N HA 0.484 5.227 4.740 0.005 0.000 0.286 295 N C -1.695 173.746 175.510 -0.115 0.000 1.140 295 N CA -0.555 52.648 53.050 0.255 0.000 0.799 295 N CB 1.053 39.719 38.487 0.299 0.000 1.596 295 N HN 0.501 nan 8.380 nan 0.000 0.473 296 I N 3.156 123.466 120.570 -0.433 0.000 2.382 296 I HA 0.441 4.614 4.170 0.005 0.000 0.286 296 I C -0.538 175.539 176.117 -0.067 0.000 1.002 296 I CA -0.556 60.456 61.300 -0.480 0.000 1.135 296 I CB 1.128 38.519 38.000 -1.016 0.000 1.288 296 I HN 0.366 nan 8.210 nan 0.000 0.448 297 I N 5.630 126.168 120.570 -0.054 0.000 2.406 297 I HA 0.330 4.503 4.170 0.005 0.000 0.290 297 I C 0.627 176.675 176.117 -0.116 0.000 0.999 297 I CA -0.455 60.834 61.300 -0.018 0.000 1.124 297 I CB 2.083 40.009 38.000 -0.124 0.000 1.289 297 I HN 0.544 nan 8.210 nan 0.000 0.441 298 T N 1.665 116.212 114.554 -0.012 0.000 2.810 298 T HA 0.602 4.955 4.350 0.005 0.000 0.277 298 T C -0.435 174.160 174.700 -0.175 0.000 0.973 298 T CA -0.404 61.703 62.100 0.012 0.000 0.949 298 T CB 0.945 69.881 68.868 0.114 0.000 1.075 298 T HN 0.152 nan 8.240 nan 0.000 0.537 299 F N 0.094 120.054 119.950 0.017 0.000 2.522 299 F HA 0.534 5.064 4.527 0.004 0.000 0.324 299 F C 0.666 176.422 175.800 -0.074 0.000 1.077 299 F CA -1.745 56.255 58.000 -0.001 0.000 0.944 299 F CB 1.226 40.259 39.000 0.055 0.000 1.175 299 F HN 0.651 nan 8.300 nan 0.000 0.468 300 I N -0.357 120.189 120.570 -0.040 0.000 2.993 300 I HA 0.093 4.266 4.170 0.005 0.000 0.286 300 I C 1.005 177.109 176.117 -0.022 0.000 1.215 300 I CA -0.410 60.823 61.300 -0.112 0.000 1.393 300 I CB 0.402 38.228 38.000 -0.289 0.000 1.371 300 I HN 0.726 nan 8.210 nan 0.000 0.602 301 Q N 2.487 122.274 119.800 -0.022 0.000 2.173 301 Q HA -0.203 4.140 4.340 0.005 0.000 0.208 301 Q C 2.150 178.152 176.000 0.005 0.000 0.989 301 Q CA 2.246 58.047 55.803 -0.003 0.000 0.872 301 Q CB -0.251 28.481 28.738 -0.010 0.000 0.909 301 Q HN 0.977 nan 8.270 nan 0.000 0.420 302 S N -0.238 115.463 115.700 0.002 0.000 2.555 302 S HA -0.011 4.462 4.470 0.005 0.000 0.230 302 S C 1.008 175.655 174.600 0.078 0.000 0.978 302 S CA 0.028 58.246 58.200 0.030 0.000 0.934 302 S CB 0.087 63.309 63.200 0.036 0.000 0.766 302 S HN 0.162 nan 8.310 nan 0.000 0.533 303 S N 1.931 117.704 115.700 0.123 0.000 2.629 303 S HA 0.061 4.534 4.470 0.005 0.000 0.302 303 S C 1.131 175.736 174.600 0.007 0.000 1.244 303 S CA -0.304 58.003 58.200 0.179 0.000 1.098 303 S CB 0.455 63.795 63.200 0.234 0.000 0.858 303 S HN 0.617 nan 8.310 nan 0.000 0.502 304 K N 3.970 124.357 120.400 -0.022 0.000 2.057 304 K HA -0.118 4.205 4.320 0.005 0.000 0.206 304 K C 1.905 178.429 176.600 -0.127 0.000 1.050 304 K CA 1.362 57.602 56.287 -0.078 0.000 0.935 304 K CB -0.240 32.204 32.500 -0.094 0.000 0.715 304 K HN 0.656 nan 8.250 nan 0.000 0.439 305 L N 1.157 122.270 121.223 -0.184 0.000 2.017 305 L HA -0.106 4.237 4.340 0.005 0.000 0.208 305 L C 2.248 178.907 176.870 -0.351 0.000 1.073 305 L CA 2.138 56.819 54.840 -0.266 0.000 0.745 305 L CB -0.734 41.119 42.059 -0.344 0.000 0.894 305 L HN 0.240 nan 8.230 nan 0.000 0.432 306 A N -0.733 121.805 122.820 -0.471 0.000 1.902 306 A HA -0.231 4.092 4.320 0.005 0.000 0.217 306 A C 2.338 179.808 177.584 -0.190 0.000 1.181 306 A CA 1.958 53.758 52.037 -0.396 0.000 0.623 306 A CB -0.515 18.292 19.000 -0.322 0.000 0.818 306 A HN 0.500 nan 8.150 nan 0.000 0.443 307 K N -0.310 120.009 120.400 -0.136 0.000 2.009 307 K HA -0.181 4.142 4.320 0.005 0.000 0.210 307 K C 2.008 178.555 176.600 -0.088 0.000 1.049 307 K CA 1.795 58.029 56.287 -0.088 0.000 0.929 307 K CB -0.245 32.215 32.500 -0.066 0.000 0.714 307 K HN 0.624 nan 8.250 nan 0.000 0.440 308 E N 0.424 120.565 120.200 -0.098 0.000 2.110 308 E HA -0.193 4.160 4.350 0.005 0.000 0.193 308 E C 1.850 178.400 176.600 -0.082 0.000 0.988 308 E CA 0.878 57.229 56.400 -0.082 0.000 0.804 308 E CB 0.014 29.666 29.700 -0.079 0.000 0.745 308 E HN 0.077 nan 8.360 nan 0.000 0.458 309 L N 0.552 121.709 121.223 -0.109 0.000 2.179 309 L HA -0.056 4.287 4.340 0.005 0.000 0.208 309 L C 2.149 178.971 176.870 -0.081 0.000 1.096 309 L CA 1.356 56.137 54.840 -0.098 0.000 0.779 309 L CB -0.377 41.602 42.059 -0.135 0.000 0.922 309 L HN -0.018 nan 8.230 nan 0.000 0.443 310 R N -0.947 119.504 120.500 -0.083 0.000 2.120 310 R HA -0.089 4.254 4.340 0.005 0.000 0.234 310 R C 2.124 178.391 176.300 -0.054 0.000 1.123 310 R CA 1.256 57.318 56.100 -0.063 0.000 0.975 310 R CB -0.295 29.970 30.300 -0.057 0.000 0.866 310 R HN 0.366 nan 8.270 nan 0.000 0.446 311 A N 0.997 123.785 122.820 -0.053 0.000 1.903 311 A HA -0.100 4.223 4.320 0.005 0.000 0.213 311 A C 2.020 179.579 177.584 -0.043 0.000 1.185 311 A CA 0.902 52.911 52.037 -0.045 0.000 0.628 311 A CB -0.159 18.816 19.000 -0.043 0.000 0.830 311 A HN 0.158 nan 8.150 nan 0.000 0.446 312 K N -0.219 120.154 120.400 -0.045 0.000 2.007 312 K HA 0.036 4.359 4.320 0.005 0.000 0.206 312 K C 0.113 176.691 176.600 -0.038 0.000 1.047 312 K CA 0.630 56.894 56.287 -0.038 0.000 0.937 312 K CB -0.242 32.237 32.500 -0.036 0.000 0.718 312 K HN 0.446 nan 8.250 nan 0.000 0.438 313 I N 3.437 123.982 120.570 -0.042 0.000 2.517 313 I HA -0.046 4.127 4.170 0.005 0.000 0.285 313 I C 0.006 176.093 176.117 -0.049 0.000 1.106 313 I CA 0.018 61.293 61.300 -0.041 0.000 1.402 313 I CB 0.857 38.832 38.000 -0.042 0.000 1.399 313 I HN 0.354 nan 8.210 nan 0.000 0.535 314 Q N 4.671 124.439 119.800 -0.053 0.000 2.351 314 Q HA 0.417 4.760 4.340 0.005 0.000 0.273 314 Q C -0.938 175.005 176.000 -0.096 0.000 1.077 314 Q CA -1.113 54.648 55.803 -0.070 0.000 0.843 314 Q CB 1.931 30.629 28.738 -0.067 0.000 1.367 314 Q HN 0.377 nan 8.270 nan 0.000 0.449 315 D N 1.406 121.728 120.400 -0.131 0.000 2.506 315 D HA -0.038 4.605 4.640 0.005 0.000 0.234 315 D C -1.020 175.124 176.300 -0.260 0.000 1.143 315 D CA 0.914 54.789 54.000 -0.209 0.000 0.871 315 D CB 0.641 41.273 40.800 -0.280 0.000 1.190 315 D HN 0.563 nan 8.370 nan 0.000 0.459 316 D N 1.940 122.189 120.400 -0.251 0.000 2.649 316 D HA 0.138 4.780 4.640 0.005 0.000 0.249 316 D C -0.467 175.764 176.300 -0.115 0.000 1.112 316 D CA -0.435 53.469 54.000 -0.161 0.000 0.850 316 D CB 0.602 41.363 40.800 -0.064 0.000 1.399 316 D HN 0.522 nan 8.370 nan 0.000 0.503 317 H N 1.048 120.146 119.070 0.047 0.000 2.785 317 H HA 0.068 4.627 4.556 0.005 0.000 0.268 317 H C 1.839 177.232 175.328 0.107 0.000 1.153 317 H CA 0.069 56.180 56.048 0.106 0.000 1.111 317 H CB 0.978 30.811 29.762 0.118 0.000 1.633 317 H HN 0.367 nan 8.280 nan 0.000 0.576 318 S N -0.088 115.705 115.700 0.156 0.000 2.382 318 S HA -0.142 4.330 4.470 0.005 0.000 0.228 318 S C 2.043 176.702 174.600 0.098 0.000 1.027 318 S CA 1.156 59.420 58.200 0.107 0.000 0.991 318 S CB -0.637 62.598 63.200 0.059 0.000 0.823 318 S HN 0.152 nan 8.310 nan 0.000 0.469 319 V N 1.976 121.955 119.914 0.107 0.000 2.358 319 V HA -0.110 4.013 4.120 0.005 0.000 0.246 319 V C 2.765 178.900 176.094 0.069 0.000 1.047 319 V CA 2.155 64.513 62.300 0.096 0.000 1.035 319 V CB -0.972 30.944 31.823 0.155 0.000 0.658 319 V HN 0.421 nan 8.190 nan 0.000 0.452 320 E N 0.165 120.420 120.200 0.091 0.000 2.028 320 E HA -0.150 4.203 4.350 0.005 0.000 0.191 320 E C 2.198 178.765 176.600 -0.055 0.000 0.988 320 E CA 1.310 57.700 56.400 -0.015 0.000 0.799 320 E CB -0.582 29.119 29.700 0.000 0.000 0.755 320 E HN 0.362 nan 8.360 nan 0.000 0.447 321 V N 1.139 121.096 119.914 0.071 0.000 2.287 321 V HA -0.322 3.801 4.120 0.005 0.000 0.248 321 V C 2.224 178.329 176.094 0.019 0.000 1.053 321 V CA 1.986 64.329 62.300 0.071 0.000 1.027 321 V CB -0.901 31.003 31.823 0.134 0.000 0.646 321 V HN 0.374 nan 8.190 nan 0.000 0.447 322 A N 0.580 123.415 122.820 0.024 0.000 1.933 322 A HA -0.199 4.124 4.320 0.005 0.000 0.218 322 A C 2.527 180.103 177.584 -0.013 0.000 1.175 322 A CA 2.201 54.244 52.037 0.010 0.000 0.628 322 A CB -0.721 18.290 19.000 0.018 0.000 0.814 322 A HN 0.705 nan 8.150 nan 0.000 0.444 323 S N -0.047 115.634 115.700 -0.033 0.000 2.423 323 S HA -0.012 4.461 4.470 0.005 0.000 0.231 323 S C 1.693 176.251 174.600 -0.070 0.000 1.014 323 S CA 1.168 59.335 58.200 -0.055 0.000 0.965 323 S CB -0.661 62.491 63.200 -0.080 0.000 0.785 323 S HN 0.446 nan 8.310 nan 0.000 0.495 324 L N 0.508 121.678 121.223 -0.088 0.000 2.456 324 L HA 0.074 4.417 4.340 0.005 0.000 0.224 324 L C 2.307 179.151 176.870 -0.044 0.000 1.148 324 L CA 0.914 55.700 54.840 -0.090 0.000 0.825 324 L CB -0.341 41.647 42.059 -0.119 0.000 0.937 324 L HN 0.346 nan 8.230 nan 0.000 0.450 325 K N -0.695 119.688 120.400 -0.027 0.000 2.379 325 K HA 0.065 4.388 4.320 0.005 0.000 0.194 325 K C 0.340 176.934 176.600 -0.010 0.000 1.031 325 K CA 0.167 56.447 56.287 -0.012 0.000 1.037 325 K CB 0.390 32.888 32.500 -0.003 0.000 0.824 325 K HN 0.030 nan 8.250 nan 0.000 0.516 326 K N 1.004 121.395 120.400 -0.014 0.000 2.110 326 K HA 0.161 4.484 4.320 0.005 0.000 0.263 326 K C 0.283 176.882 176.600 -0.003 0.000 0.975 326 K CA -0.105 56.178 56.287 -0.007 0.000 0.895 326 K CB 1.138 33.634 32.500 -0.007 0.000 1.060 326 K HN 0.030 nan 8.250 nan 0.000 0.448 327 N N -0.241 118.461 118.700 0.004 0.000 2.223 327 N HA -0.092 4.651 4.740 0.005 0.000 0.185 327 N C -0.148 175.378 175.510 0.027 0.000 1.016 327 N CA 0.629 53.686 53.050 0.011 0.000 0.863 327 N CB 0.313 38.805 38.487 0.009 0.000 0.983 327 N HN 0.124 nan 8.380 nan 0.000 0.429 328 V N 0.155 120.088 119.914 0.032 0.000 2.525 328 V HA 0.263 4.386 4.120 0.005 0.000 0.299 328 V C -0.707 175.427 176.094 0.067 0.000 1.034 328 V CA -0.827 61.516 62.300 0.073 0.000 0.863 328 V CB 1.682 33.535 31.823 0.049 0.000 0.999 328 V HN -0.078 nan 8.190 nan 0.000 0.423 329 S N 4.665 120.417 115.700 0.088 0.000 2.456 329 S HA 0.541 5.014 4.470 0.005 0.000 0.316 329 S C 0.588 175.217 174.600 0.049 0.000 1.089 329 S CA -0.639 57.570 58.200 0.014 0.000 1.101 329 S CB 0.953 64.108 63.200 -0.075 0.000 0.995 329 S HN 0.667 nan 8.310 nan 0.000 0.468 330 L N 3.532 124.771 121.223 0.026 0.000 2.599 330 L HA 0.173 4.516 4.340 0.005 0.000 0.230 330 L C -0.182 176.625 176.870 -0.105 0.000 1.141 330 L CA 0.179 55.041 54.840 0.035 0.000 0.877 330 L CB -0.447 41.617 42.059 0.009 0.000 1.009 330 L HN 0.539 nan 8.230 nan 0.000 0.447 331 N N 0.589 119.188 118.700 -0.169 0.000 2.421 331 N HA 0.431 5.174 4.740 0.005 0.000 0.285 331 N C -0.108 175.247 175.510 -0.258 0.000 1.027 331 N CA -0.228 52.654 53.050 -0.279 0.000 0.918 331 N CB 1.438 39.793 38.487 -0.219 0.000 1.152 331 N HN -0.016 nan 8.380 nan 0.000 0.485 332 A N 1.356 123.996 122.820 -0.301 0.000 2.407 332 A HA 0.488 4.811 4.320 0.005 0.000 0.248 332 A C -0.388 177.088 177.584 -0.180 0.000 1.082 332 A CA -0.276 51.588 52.037 -0.289 0.000 0.785 332 A CB 0.316 18.915 19.000 -0.669 0.000 1.020 332 A HN 0.469 nan 8.150 nan 0.000 0.489 333 V N 3.377 123.211 119.914 -0.132 0.000 2.447 333 V HA 0.240 4.363 4.120 0.005 0.000 0.292 333 V C -0.343 175.713 176.094 -0.065 0.000 1.021 333 V CA -0.558 61.652 62.300 -0.150 0.000 0.850 333 V CB 1.536 33.176 31.823 -0.305 0.000 1.005 333 V HN 0.622 nan 8.190 nan 0.000 0.426 334 V N 6.670 126.580 119.914 -0.007 0.000 2.372 334 V HA 0.201 4.324 4.120 0.005 0.000 0.261 334 V C 1.197 177.330 176.094 0.065 0.000 1.055 334 V CA 0.036 62.358 62.300 0.036 0.000 0.930 334 V CB 1.060 32.905 31.823 0.037 0.000 1.031 334 V HN 0.780 nan 8.190 nan 0.000 0.479 335 L N 3.989 125.225 121.223 0.022 0.000 2.395 335 L HA 0.045 4.387 4.340 0.005 0.000 0.218 335 L C 1.264 178.154 176.870 0.033 0.000 1.130 335 L CA 0.765 55.661 54.840 0.093 0.000 0.826 335 L CB -0.331 41.726 42.059 -0.004 0.000 0.941 335 L HN 0.853 nan 8.230 nan 0.000 0.451 336 T N -2.830 111.691 114.554 -0.054 0.000 2.888 336 T HA 0.563 4.916 4.350 0.005 0.000 0.288 336 T C -0.684 173.960 174.700 -0.093 0.000 1.063 336 T CA -0.828 61.191 62.100 -0.135 0.000 1.010 336 T CB 2.682 71.448 68.868 -0.171 0.000 1.214 336 T HN 0.172 nan 8.240 nan 0.000 0.533 337 E N 0.115 120.255 120.200 -0.100 0.000 2.308 337 E HA 0.569 4.922 4.350 0.005 0.000 0.275 337 E C -0.914 175.669 176.600 -0.028 0.000 0.890 337 E CA -1.235 55.134 56.400 -0.051 0.000 0.754 337 E CB 2.369 32.040 29.700 -0.048 0.000 1.207 337 E HN 0.768 nan 8.360 nan 0.000 0.426 338 V N 0.376 120.294 119.914 0.008 0.000 2.743 338 V HA 0.364 4.487 4.120 0.005 0.000 0.301 338 V C 0.450 176.587 176.094 0.072 0.000 1.057 338 V CA -0.826 61.506 62.300 0.053 0.000 1.006 338 V CB 1.498 33.362 31.823 0.068 0.000 1.024 338 V HN 0.906 nan 8.190 nan 0.000 0.473 339 D N 1.919 122.390 120.400 0.119 0.000 2.478 339 D HA -0.018 4.625 4.640 0.005 0.000 0.234 339 D C 1.115 177.433 176.300 0.030 0.000 1.154 339 D CA 0.344 54.384 54.000 0.067 0.000 0.874 339 D CB 0.982 41.824 40.800 0.070 0.000 1.198 339 D HN 0.706 nan 8.370 nan 0.000 0.455 340 K N 2.295 122.688 120.400 -0.012 0.000 2.089 340 K HA -0.224 4.099 4.320 0.005 0.000 0.210 340 K C 1.913 178.480 176.600 -0.056 0.000 1.048 340 K CA 1.681 57.953 56.287 -0.025 0.000 0.926 340 K CB -0.136 32.345 32.500 -0.031 0.000 0.714 340 K HN 0.516 nan 8.250 nan 0.000 0.448 341 K N 0.146 120.464 120.400 -0.136 0.000 2.519 341 K HA -0.147 4.176 4.320 0.005 0.000 0.196 341 K C 0.961 177.403 176.600 -0.263 0.000 1.041 341 K CA 1.393 57.546 56.287 -0.224 0.000 0.954 341 K CB -0.029 32.281 32.500 -0.316 0.000 0.774 341 K HN 0.285 nan 8.250 nan 0.000 0.480 342 H N -0.389 118.678 119.070 -0.005 0.000 2.827 342 H HA 0.288 4.847 4.556 0.005 0.000 0.269 342 H C 1.613 176.937 175.328 -0.006 0.000 1.031 342 H CA 0.426 56.471 56.048 -0.004 0.000 1.202 342 H CB 0.697 30.461 29.762 0.003 0.000 1.511 342 H HN 0.345 nan 8.280 nan 0.000 0.517 343 A N 0.962 123.835 122.820 0.089 0.000 2.234 343 A HA 0.045 4.368 4.320 0.005 0.000 0.216 343 A C 2.134 179.737 177.584 0.032 0.000 1.167 343 A CA 1.338 53.404 52.037 0.049 0.000 0.698 343 A CB -0.331 18.683 19.000 0.023 0.000 0.779 343 A HN 0.349 nan 8.150 nan 0.000 0.475 344 A N -1.575 121.267 122.820 0.036 0.000 2.343 344 A HA 0.502 4.825 4.320 0.005 0.000 0.223 344 A C 0.509 178.110 177.584 0.028 0.000 1.214 344 A CA -0.273 51.777 52.037 0.022 0.000 0.900 344 A CB -0.071 18.935 19.000 0.010 0.000 0.942 344 A HN 0.405 nan 8.150 nan 0.000 0.507 345 L N 2.570 123.823 121.223 0.050 0.000 2.410 345 L HA 0.344 4.687 4.340 0.005 0.000 0.273 345 L C -2.056 174.829 176.870 0.024 0.000 1.152 345 L CA -1.705 53.159 54.840 0.040 0.000 0.855 345 L CB 0.368 42.461 42.059 0.056 0.000 1.129 345 L HN 0.105 nan 8.230 nan 0.000 0.463 346 P HA 0.193 nan 4.420 nan 0.000 0.278 346 P C -0.950 176.367 177.300 0.028 0.000 1.238 346 P CA -0.475 62.636 63.100 0.018 0.000 0.794 346 P CB 1.012 32.722 31.700 0.017 0.000 0.955 347 S N 0.505 116.219 115.700 0.023 0.000 2.610 347 S HA 0.455 4.928 4.470 0.005 0.000 0.273 347 S C 0.074 174.698 174.600 0.039 0.000 1.274 347 S CA -0.151 58.066 58.200 0.028 0.000 1.023 347 S CB 0.444 63.648 63.200 0.007 0.000 0.962 347 S HN 0.463 nan 8.310 nan 0.000 0.523 348 T N 2.015 116.595 114.554 0.043 0.000 2.848 348 T HA 0.441 4.794 4.350 0.005 0.000 0.285 348 T C 0.168 174.849 174.700 -0.031 0.000 0.995 348 T CA -0.783 61.331 62.100 0.023 0.000 0.970 348 T CB 1.404 70.313 68.868 0.067 0.000 0.976 348 T HN 0.670 nan 8.240 nan 0.000 0.441 349 S N 2.922 118.604 115.700 -0.030 0.000 2.600 349 S HA 0.290 4.763 4.470 0.005 0.000 0.265 349 S C 1.485 176.042 174.600 -0.071 0.000 1.325 349 S CA -0.783 57.397 58.200 -0.034 0.000 1.002 349 S CB 0.236 63.424 63.200 -0.021 0.000 0.921 349 S HN 0.625 nan 8.310 nan 0.000 0.554 350 L N 0.469 121.646 121.223 -0.076 0.000 2.141 350 L HA -0.112 4.231 4.340 0.005 0.000 0.209 350 L C 2.995 179.793 176.870 -0.120 0.000 1.094 350 L CA 1.462 56.221 54.840 -0.136 0.000 0.763 350 L CB -0.722 41.133 42.059 -0.341 0.000 0.908 350 L HN 0.795 nan 8.230 nan 0.000 0.437 351 Q N 0.578 120.344 119.800 -0.056 0.000 2.096 351 Q HA -0.235 4.108 4.340 0.005 0.000 0.204 351 Q C 1.707 177.798 176.000 0.152 0.000 0.982 351 Q CA 2.002 57.854 55.803 0.083 0.000 0.850 351 Q CB -0.061 28.706 28.738 0.049 0.000 0.901 351 Q HN 0.378 nan 8.270 nan 0.000 0.422 352 D N -0.826 119.641 120.400 0.111 0.000 2.103 352 D HA -0.101 4.542 4.640 0.005 0.000 0.199 352 D C 1.696 177.965 176.300 -0.052 0.000 0.978 352 D CA 0.623 54.705 54.000 0.136 0.000 0.829 352 D CB -0.151 40.681 40.800 0.054 0.000 0.981 352 D HN 0.199 nan 8.370 nan 0.000 0.464 353 L N -0.354 120.731 121.223 -0.230 0.000 2.042 353 L HA -0.126 4.217 4.340 0.005 0.000 0.210 353 L C 1.905 178.472 176.870 -0.505 0.000 1.076 353 L CA 1.570 56.079 54.840 -0.552 0.000 0.749 353 L CB -0.658 40.882 42.059 -0.865 0.000 0.893 353 L HN 0.029 nan 8.230 nan 0.000 0.432 354 F N -2.939 116.856 119.950 -0.258 0.000 2.678 354 F HA 0.090 4.620 4.527 0.005 0.000 0.291 354 F C 2.232 177.780 175.800 -0.419 0.000 1.123 354 F CA 0.326 58.154 58.000 -0.287 0.000 1.395 354 F CB -0.025 38.752 39.000 -0.372 0.000 1.121 354 F HN 0.168 nan 8.300 nan 0.000 0.592 355 H N -2.523 116.492 119.070 -0.091 0.000 2.885 355 H HA 0.245 4.804 4.556 0.005 0.000 0.260 355 H C 0.863 175.876 175.328 -0.524 0.000 0.985 355 H CA 0.629 56.495 56.048 -0.304 0.000 1.210 355 H CB 0.486 29.989 29.762 -0.431 0.000 1.466 355 H HN 0.297 nan 8.280 nan 0.000 0.493 356 H N -0.731 118.385 119.070 0.077 0.000 3.360 356 H HA 0.322 4.881 4.556 0.005 0.000 0.262 356 H C 1.877 177.200 175.328 -0.007 0.000 1.149 356 H CA 0.532 56.599 56.048 0.031 0.000 1.181 356 H CB 0.615 30.393 29.762 0.027 0.000 1.564 356 H HN 0.203 nan 8.280 nan 0.000 0.565 357 A N 0.713 123.547 122.820 0.023 0.000 2.178 357 A HA -0.114 4.209 4.320 0.005 0.000 0.218 357 A C 1.195 178.778 177.584 -0.002 0.000 1.157 357 A CA 1.398 53.428 52.037 -0.010 0.000 0.689 357 A CB -0.060 18.876 19.000 -0.108 0.000 0.787 357 A HN 0.119 nan 8.150 nan 0.000 0.465 358 D N -1.379 119.015 120.400 -0.009 0.000 2.431 358 D HA 0.100 4.743 4.640 0.005 0.000 0.213 358 D C 1.247 177.556 176.300 0.016 0.000 1.130 358 D CA 1.003 54.995 54.000 -0.014 0.000 0.834 358 D CB 0.527 41.299 40.800 -0.047 0.000 0.985 358 D HN 0.554 nan 8.370 nan 0.000 0.504 359 S N -1.381 114.349 115.700 0.049 0.000 2.648 359 S HA 0.053 4.526 4.470 0.005 0.000 0.270 359 S C 0.301 174.939 174.600 0.062 0.000 1.080 359 S CA -0.503 57.733 58.200 0.060 0.000 1.159 359 S CB 0.971 64.222 63.200 0.085 0.000 1.091 359 S HN -0.010 nan 8.310 nan 0.000 0.605 360 D N 2.158 122.602 120.400 0.074 0.000 2.249 360 D HA 0.344 4.987 4.640 0.005 0.000 0.246 360 D C 1.026 177.355 176.300 0.048 0.000 1.114 360 D CA -0.441 53.591 54.000 0.054 0.000 0.854 360 D CB 1.306 42.140 40.800 0.056 0.000 1.132 360 D HN 0.127 nan 8.370 nan 0.000 0.461 361 K N 2.653 123.072 120.400 0.033 0.000 2.044 361 K HA -0.268 4.055 4.320 0.005 0.000 0.210 361 K C 1.224 177.846 176.600 0.037 0.000 1.049 361 K CA 1.507 57.812 56.287 0.029 0.000 0.927 361 K CB 0.128 32.639 32.500 0.018 0.000 0.713 361 K HN 0.400 nan 8.250 nan 0.000 0.443 362 E N 0.648 120.871 120.200 0.039 0.000 2.106 362 E HA -0.093 4.260 4.350 0.005 0.000 0.192 362 E C 1.894 178.545 176.600 0.085 0.000 0.984 362 E CA 0.966 57.393 56.400 0.046 0.000 0.806 362 E CB -0.027 29.695 29.700 0.037 0.000 0.750 362 E HN 0.346 nan 8.360 nan 0.000 0.458 363 L N 0.010 121.306 121.223 0.121 0.000 2.156 363 L HA -0.131 4.212 4.340 0.005 0.000 0.208 363 L C 2.238 179.242 176.870 0.223 0.000 1.095 363 L CA 0.926 55.901 54.840 0.224 0.000 0.770 363 L CB -0.282 41.879 42.059 0.170 0.000 0.914 363 L HN 0.136 nan 8.230 nan 0.000 0.439 364 Q N -0.080 119.792 119.800 0.120 0.000 2.291 364 Q HA -0.096 4.247 4.340 0.005 0.000 0.205 364 Q C 2.096 178.137 176.000 0.068 0.000 0.970 364 Q CA 1.224 57.079 55.803 0.086 0.000 0.876 364 Q CB -0.099 28.667 28.738 0.047 0.000 0.935 364 Q HN 0.518 nan 8.270 nan 0.000 0.455 365 A N 0.121 122.972 122.820 0.052 0.000 2.251 365 A HA 0.009 4.331 4.320 0.005 0.000 0.209 365 A C 0.621 178.191 177.584 -0.022 0.000 1.187 365 A CA 0.076 52.121 52.037 0.013 0.000 0.823 365 A CB 0.209 19.212 19.000 0.004 0.000 0.846 365 A HN 0.219 nan 8.150 nan 0.000 0.486 366 Q N -0.541 119.244 119.800 -0.024 0.000 2.342 366 Q HA 0.355 4.698 4.340 0.005 0.000 0.267 366 Q C -0.787 175.118 176.000 -0.159 0.000 1.038 366 Q CA -0.592 55.081 55.803 -0.216 0.000 0.832 366 Q CB 1.391 29.824 28.738 -0.510 0.000 1.323 366 Q HN 0.266 nan 8.270 nan 0.000 0.448 367 D N 0.845 121.118 120.400 -0.211 0.000 2.454 367 D HA 0.101 4.743 4.640 0.005 0.000 0.219 367 D C -0.480 175.803 176.300 -0.027 0.000 1.081 367 D CA 0.585 54.578 54.000 -0.011 0.000 0.867 367 D CB 0.952 41.751 40.800 -0.002 0.000 1.054 367 D HN 0.375 nan 8.370 nan 0.000 0.500 368 T N 0.969 115.336 114.554 -0.311 0.000 2.797 368 T HA 0.547 4.900 4.350 0.005 0.000 0.279 368 T C -0.569 173.815 174.700 -0.526 0.000 0.991 368 T CA -0.362 61.610 62.100 -0.214 0.000 0.979 368 T CB 1.033 69.825 68.868 -0.126 0.000 0.943 368 T HN -0.233 nan 8.240 nan 0.000 0.444 369 F N 0.858 120.784 119.950 -0.041 0.000 2.650 369 F HA 0.689 5.219 4.527 0.005 0.000 0.320 369 F C 0.197 175.933 175.800 -0.108 0.000 1.091 369 F CA -1.373 56.584 58.000 -0.071 0.000 0.962 369 F CB 1.875 40.818 39.000 -0.095 0.000 1.363 369 F HN 0.289 nan 8.300 nan 0.000 0.482 370 R N 0.284 120.853 120.500 0.115 0.000 2.670 370 R HA 0.784 5.127 4.340 0.005 0.000 0.289 370 R C -1.307 175.016 176.300 0.038 0.000 0.965 370 R CA -0.194 55.922 56.100 0.026 0.000 0.899 370 R CB 2.108 32.404 30.300 -0.007 0.000 1.173 370 R HN 0.839 nan 8.270 nan 0.000 0.456 371 T N 1.725 116.285 114.554 0.011 0.000 2.769 371 T HA 0.394 4.747 4.350 0.005 0.000 0.306 371 T C -1.863 172.808 174.700 -0.048 0.000 1.400 371 T CA -0.589 61.520 62.100 0.014 0.000 1.007 371 T CB 1.776 70.675 68.868 0.051 0.000 1.392 371 T HN 0.559 nan 8.240 nan 0.000 0.500 372 Q N 0.942 120.725 119.800 -0.029 0.000 2.372 372 Q HA 0.834 5.177 4.340 0.005 0.000 0.273 372 Q C -1.292 174.727 176.000 0.032 0.000 1.078 372 Q CA -0.577 55.147 55.803 -0.130 0.000 0.806 372 Q CB 2.070 30.776 28.738 -0.054 0.000 1.332 372 Q HN 0.639 nan 8.270 nan 0.000 0.435 373 F N -1.535 118.497 119.950 0.136 0.000 2.807 373 F HA 0.673 5.203 4.527 0.005 0.000 0.316 373 F C -1.829 174.114 175.800 0.238 0.000 1.162 373 F CA -1.720 56.365 58.000 0.142 0.000 0.910 373 F CB 0.635 39.619 39.000 -0.027 0.000 1.314 373 F HN 0.485 nan 8.300 nan 0.000 0.454 374 Y N -0.367 120.195 120.300 0.436 0.000 2.446 374 Y HA 0.833 5.386 4.550 0.005 0.000 0.338 374 Y C -1.247 174.761 175.900 0.180 0.000 1.055 374 Y CA -1.946 56.227 58.100 0.121 0.000 1.101 374 Y CB 1.368 39.715 38.460 -0.188 0.000 1.221 374 Y HN 0.537 nan 8.280 nan 0.000 0.460 375 V N 3.273 123.316 119.914 0.215 0.000 2.406 375 V HA 0.113 4.236 4.120 0.005 0.000 0.272 375 V C 0.926 177.115 176.094 0.158 0.000 1.043 375 V CA 0.346 62.711 62.300 0.109 0.000 0.915 375 V CB 0.810 32.668 31.823 0.058 0.000 0.988 375 V HN 1.123 nan 8.190 nan 0.000 0.466 376 T N 1.533 116.146 114.554 0.099 0.000 3.009 376 T HA 0.136 4.489 4.350 0.005 0.000 0.258 376 T C 0.552 175.322 174.700 0.117 0.000 1.063 376 T CA 0.388 62.567 62.100 0.133 0.000 1.139 376 T CB 0.324 69.234 68.868 0.071 0.000 0.890 376 T HN 0.529 nan 8.240 nan 0.000 0.471 377 K N -0.116 120.349 120.400 0.110 0.000 2.562 377 K HA 0.587 4.910 4.320 0.005 0.000 0.267 377 K C -2.153 174.542 176.600 0.160 0.000 0.938 377 K CA -0.955 55.406 56.287 0.123 0.000 0.840 377 K CB 1.955 34.500 32.500 0.074 0.000 1.390 377 K HN 0.203 nan 8.250 nan 0.000 0.428 378 I N 2.577 123.261 120.570 0.189 0.000 2.465 378 I HA 0.347 4.520 4.170 0.005 0.000 0.291 378 I C -0.590 175.584 176.117 0.095 0.000 1.014 378 I CA -0.724 60.668 61.300 0.154 0.000 1.093 378 I CB 2.052 40.215 38.000 0.272 0.000 1.267 378 I HN 0.544 nan 8.210 nan 0.000 0.431 379 E N 6.980 127.157 120.200 -0.039 0.000 2.227 379 E HA 0.429 4.782 4.350 0.005 0.000 0.268 379 E C -2.514 174.041 176.600 -0.075 0.000 0.907 379 E CA -1.930 54.471 56.400 0.001 0.000 0.786 379 E CB 2.248 31.939 29.700 -0.016 0.000 1.191 379 E HN 0.308 nan 8.360 nan 0.000 0.411 380 P HA 0.030 nan 4.420 nan 0.000 0.274 380 P C 0.135 177.583 177.300 0.247 0.000 1.231 380 P CA -0.073 63.110 63.100 0.139 0.000 0.790 380 P CB 1.157 32.941 31.700 0.139 0.000 0.951 381 S N -0.040 115.757 115.700 0.162 0.000 2.374 381 S HA -0.156 4.317 4.470 0.005 0.000 0.227 381 S C 0.883 175.564 174.600 0.135 0.000 1.037 381 S CA 1.337 59.631 58.200 0.156 0.000 1.024 381 S CB -0.779 62.474 63.200 0.090 0.000 0.861 381 S HN 0.650 nan 8.310 nan 0.000 0.456 382 D N 1.306 121.757 120.400 0.086 0.000 2.339 382 D HA 0.141 4.784 4.640 0.005 0.000 0.256 382 D C 0.947 177.172 176.300 -0.126 0.000 1.214 382 D CA -0.071 53.922 54.000 -0.013 0.000 0.877 382 D CB 1.060 41.861 40.800 0.003 0.000 1.111 382 D HN -0.087 nan 8.370 nan 0.000 0.478 383 V N 5.125 124.805 119.914 -0.390 0.000 2.469 383 V HA -0.235 3.887 4.120 0.005 0.000 0.251 383 V C 2.261 177.916 176.094 -0.732 0.000 1.064 383 V CA 1.567 63.243 62.300 -1.039 0.000 1.066 383 V CB -0.437 30.773 31.823 -1.022 0.000 0.667 383 V HN 0.606 nan 8.190 nan 0.000 0.461 384 K N -0.173 119.964 120.400 -0.438 0.000 2.280 384 K HA -0.125 4.198 4.320 0.005 0.000 0.202 384 K C 1.759 178.145 176.600 -0.358 0.000 1.047 384 K CA 0.880 56.877 56.287 -0.484 0.000 0.942 384 K CB -0.071 32.077 32.500 -0.586 0.000 0.739 384 K HN 0.430 nan 8.250 nan 0.000 0.457 385 E N -0.565 119.571 120.200 -0.107 0.000 2.489 385 E HA -0.073 4.280 4.350 0.005 0.000 0.193 385 E C 1.116 177.829 176.600 0.189 0.000 1.057 385 E CA 0.243 56.685 56.400 0.070 0.000 0.866 385 E CB 0.070 29.837 29.700 0.112 0.000 0.916 385 E HN 0.361 nan 8.360 nan 0.000 0.500 386 W N 0.978 122.237 121.300 -0.069 0.000 2.374 386 W HA -0.072 4.591 4.660 0.005 0.000 0.288 386 W C 0.810 177.301 176.519 -0.047 0.000 1.218 386 W CA 0.378 57.717 57.345 -0.010 0.000 1.245 386 W CB -0.388 29.104 29.460 0.052 0.000 1.126 386 W HN -0.265 nan 8.180 nan 0.000 0.545 387 V N 2.405 122.352 119.914 0.056 0.000 2.398 387 V HA 0.292 4.415 4.120 0.005 0.000 0.286 387 V C 0.268 176.323 176.094 -0.065 0.000 1.026 387 V CA -0.962 61.245 62.300 -0.154 0.000 0.868 387 V CB 1.360 32.987 31.823 -0.326 0.000 0.982 387 V HN -0.279 nan 8.190 nan 0.000 0.443 388 K N 2.411 122.769 120.400 -0.070 0.000 2.350 388 K HA 0.636 4.959 4.320 0.005 0.000 0.241 388 K C 0.099 176.695 176.600 -0.007 0.000 0.994 388 K CA -0.554 55.720 56.287 -0.022 0.000 0.839 388 K CB 2.334 34.815 32.500 -0.032 0.000 1.244 388 K HN 0.784 nan 8.250 nan 0.000 0.443 389 G N 0.538 109.352 108.800 0.023 0.000 2.356 389 G HA2 0.340 4.303 3.960 0.005 0.000 0.298 389 G HA3 0.340 4.303 3.960 0.005 0.000 0.298 389 G C -1.449 173.515 174.900 0.107 0.000 1.145 389 G CA -0.026 45.100 45.100 0.043 0.000 0.850 389 G HN 0.409 nan 8.290 nan 0.000 0.487 390 Y N 1.987 122.265 120.300 -0.037 0.000 2.350 390 Y HA 0.400 4.953 4.550 0.005 0.000 0.338 390 Y C -0.769 175.120 175.900 -0.019 0.000 0.961 390 Y CA -1.583 56.498 58.100 -0.032 0.000 1.100 390 Y CB 2.155 40.596 38.460 -0.032 0.000 1.179 390 Y HN 0.452 nan 8.280 nan 0.000 0.454 391 D N 5.752 125.868 120.400 -0.473 0.000 2.380 391 D HA 0.206 4.849 4.640 0.005 0.000 0.230 391 D C 0.627 176.462 176.300 -0.775 0.000 1.154 391 D CA -0.088 53.648 54.000 -0.439 0.000 0.859 391 D CB 0.797 41.447 40.800 -0.250 0.000 1.045 391 D HN 0.802 nan 8.370 nan 0.000 0.495 392 R N 2.505 122.658 120.500 -0.579 0.000 2.285 392 R HA -0.060 4.283 4.340 0.005 0.000 0.213 392 R C 1.477 177.642 176.300 -0.225 0.000 1.068 392 R CA 0.859 56.706 56.100 -0.421 0.000 1.004 392 R CB 0.485 30.720 30.300 -0.108 0.000 0.873 392 R HN 0.364 nan 8.270 nan 0.000 0.467 393 K N -0.432 119.852 120.400 -0.194 0.000 2.128 393 K HA -0.016 4.307 4.320 0.005 0.000 0.202 393 K C 1.964 178.503 176.600 -0.101 0.000 1.050 393 K CA 1.560 57.782 56.287 -0.108 0.000 0.966 393 K CB 0.215 32.667 32.500 -0.080 0.000 0.759 393 K HN 0.181 nan 8.250 nan 0.000 0.454 394 T N -1.234 113.238 114.554 -0.137 0.000 3.081 394 T HA 0.091 4.444 4.350 0.005 0.000 0.250 394 T C 0.282 174.929 174.700 -0.087 0.000 1.100 394 T CA -0.195 61.848 62.100 -0.094 0.000 1.038 394 T CB 0.110 68.928 68.868 -0.084 0.000 0.962 394 T HN -0.046 nan 8.240 nan 0.000 0.516 395 K N 0.851 121.147 120.400 -0.172 0.000 3.117 395 K HA -0.126 4.197 4.320 0.005 0.000 0.269 395 K C -0.654 175.987 176.600 0.068 0.000 1.098 395 K CA 0.798 57.057 56.287 -0.046 0.000 0.785 395 K CB -2.167 30.389 32.500 0.093 0.000 1.242 395 K HN 0.593 nan 8.250 nan 0.000 0.491 396 K N 0.577 120.938 120.400 -0.065 0.000 2.316 396 K HA 0.446 4.769 4.320 0.005 0.000 0.251 396 K C 0.229 176.883 176.600 0.090 0.000 0.934 396 K CA -0.556 55.753 56.287 0.037 0.000 0.802 396 K CB 1.950 34.443 32.500 -0.013 0.000 1.171 396 K HN 0.232 nan 8.250 nan 0.000 0.426 397 S N 0.137 115.917 115.700 0.133 0.000 2.621 397 S HA 0.740 5.213 4.470 0.005 0.000 0.302 397 S C -0.507 174.117 174.600 0.040 0.000 1.093 397 S CA -0.636 57.638 58.200 0.123 0.000 1.017 397 S CB 1.546 64.793 63.200 0.077 0.000 1.077 397 S HN 0.601 nan 8.310 nan 0.000 0.517 398 S N 0.095 115.812 115.700 0.028 0.000 2.570 398 S HA 0.618 5.091 4.470 0.005 0.000 0.270 398 S C -0.460 174.147 174.600 0.012 0.000 1.149 398 S CA -0.824 57.382 58.200 0.010 0.000 0.837 398 S CB 0.994 64.193 63.200 -0.001 0.000 1.124 398 S HN 1.027 nan 8.310 nan 0.000 0.465 399 S N 0.062 115.767 115.700 0.009 0.000 2.568 399 S HA 0.247 4.720 4.470 0.005 0.000 0.282 399 S C 0.570 175.169 174.600 -0.002 0.000 1.338 399 S CA -0.590 57.623 58.200 0.023 0.000 1.045 399 S CB -0.391 62.813 63.200 0.006 0.000 0.873 399 S HN 0.633 nan 8.310 nan 0.000 0.516 400 L N 4.262 125.505 121.223 0.034 0.000 2.628 400 L HA 0.226 4.569 4.340 0.005 0.000 0.229 400 L C 2.172 178.923 176.870 -0.198 0.000 1.137 400 L CA 0.029 54.871 54.840 0.002 0.000 0.909 400 L CB -0.243 41.887 42.059 0.118 0.000 1.137 400 L HN 0.732 nan 8.230 nan 0.000 0.470 401 K N 0.920 121.047 120.400 -0.456 0.000 2.209 401 K HA -0.114 4.209 4.320 0.005 0.000 0.204 401 K C 1.790 178.213 176.600 -0.294 0.000 1.048 401 K CA 1.307 57.185 56.287 -0.681 0.000 0.940 401 K CB 0.004 32.196 32.500 -0.513 0.000 0.729 401 K HN 0.391 nan 8.250 nan 0.000 0.451 402 G N -0.530 108.165 108.800 -0.175 0.000 3.042 402 G HA2 0.366 4.329 3.960 0.005 0.000 0.212 402 G HA3 0.366 4.329 3.960 0.005 0.000 0.212 402 G C 0.040 174.895 174.900 -0.074 0.000 1.166 402 G CA 0.430 45.468 45.100 -0.103 0.000 0.767 402 G HN 0.494 nan 8.290 nan 0.000 0.546 403 A N -0.218 122.557 122.820 -0.076 0.000 6.197 403 A HA -0.091 4.232 4.320 0.005 0.000 0.231 403 A C 2.167 179.738 177.584 -0.022 0.000 2.326 403 A CA 1.306 53.321 52.037 -0.037 0.000 0.698 403 A CB -1.796 17.186 19.000 -0.030 0.000 0.901 403 A HN 1.661 nan 8.150 nan 0.000 0.349 404 S N -0.930 114.762 115.700 -0.014 0.000 2.432 404 S HA -0.168 4.305 4.470 0.005 0.000 0.243 404 S C 2.222 176.814 174.600 -0.013 0.000 1.069 404 S CA 2.582 60.776 58.200 -0.010 0.000 1.047 404 S CB -1.499 61.695 63.200 -0.009 0.000 0.854 404 S HN 2.551 nan 8.310 nan 0.000 0.474 405 G N 1.101 109.891 108.800 -0.018 0.000 2.687 405 G HA2 -0.050 3.913 3.960 0.005 0.000 0.209 405 G HA3 -0.050 3.913 3.960 0.005 0.000 0.209 405 G C 1.197 176.084 174.900 -0.021 0.000 1.146 405 G CA 0.427 45.514 45.100 -0.020 0.000 0.787 405 G HN 0.499 nan 8.290 nan 0.000 0.532 406 K N -0.134 120.256 120.400 -0.017 0.000 2.353 406 K HA 0.315 4.638 4.320 0.005 0.000 0.195 406 K C 1.321 177.913 176.600 -0.013 0.000 1.031 406 K CA 0.570 56.848 56.287 -0.014 0.000 1.079 406 K CB 0.773 33.270 32.500 -0.005 0.000 0.857 406 K HN 0.429 nan 8.250 nan 0.000 0.535 407 G N 1.492 110.286 108.800 -0.010 0.000 2.428 407 G HA2 -0.179 3.784 3.960 0.005 0.000 0.202 407 G HA3 -0.179 3.784 3.960 0.005 0.000 0.202 407 G C -1.577 173.335 174.900 0.020 0.000 1.247 407 G CA -0.811 44.285 45.100 -0.008 0.000 1.020 407 G HN 0.075 nan 8.290 nan 0.000 0.529 408 D N 1.559 121.987 120.400 0.046 0.000 2.424 408 D HA 0.268 4.911 4.640 0.005 0.000 0.244 408 D C 0.507 176.846 176.300 0.066 0.000 1.134 408 D CA 0.077 54.117 54.000 0.066 0.000 0.881 408 D CB 0.289 41.152 40.800 0.106 0.000 1.191 408 D HN 0.355 nan 8.370 nan 0.000 0.445 409 N N 1.763 120.476 118.700 0.021 0.000 2.497 409 N HA 0.328 5.071 4.740 0.005 0.000 0.271 409 N C 0.156 175.635 175.510 -0.053 0.000 1.142 409 N CA -0.087 52.946 53.050 -0.030 0.000 0.965 409 N CB 0.914 39.362 38.487 -0.064 0.000 1.077 409 N HN 0.430 nan 8.380 nan 0.000 0.462 410 I N -2.488 118.022 120.570 -0.101 0.000 3.102 410 I HA 0.566 4.739 4.170 0.005 0.000 0.310 410 I C -1.165 174.842 176.117 -0.182 0.000 1.246 410 I CA -1.085 60.152 61.300 -0.106 0.000 0.979 410 I CB 1.535 39.478 38.000 -0.095 0.000 1.267 410 I HN 0.049 nan 8.210 nan 0.000 0.451 411 F N 1.566 121.517 119.950 0.001 0.000 2.394 411 F HA 0.459 4.989 4.527 0.005 0.000 0.340 411 F C 0.513 176.225 175.800 -0.147 0.000 1.105 411 F CA 0.068 58.074 58.000 0.010 0.000 1.124 411 F CB 1.443 40.523 39.000 0.133 0.000 1.145 411 F HN 0.534 nan 8.300 nan 0.000 0.505 412 Q N 3.795 123.568 119.800 -0.045 0.000 3.244 412 Q HA 0.418 4.761 4.340 0.005 0.000 0.249 412 Q C -1.991 173.854 176.000 -0.257 0.000 0.951 412 Q CA -0.234 55.299 55.803 -0.450 0.000 0.740 412 Q CB 1.127 29.495 28.738 -0.616 0.000 1.334 412 Q HN 0.519 nan 8.270 nan 0.000 0.448 413 V N 2.309 122.129 119.914 -0.157 0.000 2.483 413 V HA 0.397 4.519 4.120 0.005 0.000 0.295 413 V C -0.439 175.421 176.094 -0.389 0.000 1.035 413 V CA -0.591 61.445 62.300 -0.440 0.000 0.896 413 V CB 1.807 33.147 31.823 -0.805 0.000 0.986 413 V HN 0.599 nan 8.190 nan 0.000 0.447 414 Q N 3.667 123.196 119.800 -0.453 0.000 2.363 414 Q HA 0.501 4.844 4.340 0.005 0.000 0.265 414 Q C -1.548 174.227 176.000 -0.375 0.000 1.032 414 Q CA -0.395 55.210 55.803 -0.330 0.000 0.746 414 Q CB 0.995 29.653 28.738 -0.134 0.000 1.237 414 Q HN 0.653 nan 8.270 nan 0.000 0.475 415 F N 2.661 122.512 119.950 -0.165 0.000 2.384 415 F HA 0.321 4.851 4.527 0.005 0.000 0.338 415 F C -0.181 175.511 175.800 -0.180 0.000 1.103 415 F CA -0.857 57.044 58.000 -0.164 0.000 1.157 415 F CB 0.802 39.690 39.000 -0.187 0.000 1.167 415 F HN 0.367 nan 8.300 nan 0.000 0.529 416 L N 4.306 125.560 121.223 0.051 0.000 2.298 416 L HA 0.543 4.886 4.340 0.005 0.000 0.284 416 L C -0.183 176.615 176.870 -0.120 0.000 1.013 416 L CA -0.609 54.189 54.840 -0.070 0.000 0.824 416 L CB 1.226 43.252 42.059 -0.054 0.000 1.221 416 L HN 0.441 nan 8.230 nan 0.000 0.418 417 V N 1.232 120.999 119.914 -0.244 0.000 3.158 417 V HA 0.840 4.963 4.120 0.005 0.000 0.315 417 V C -0.580 175.342 176.094 -0.288 0.000 1.148 417 V CA -0.800 61.297 62.300 -0.338 0.000 1.042 417 V CB 2.391 33.782 31.823 -0.721 0.000 1.101 417 V HN 0.712 nan 8.190 nan 0.000 0.448 418 K N 0.027 120.153 120.400 -0.457 0.000 2.579 418 K HA 0.607 4.930 4.320 0.005 0.000 0.284 418 K C -2.106 174.263 176.600 -0.386 0.000 0.990 418 K CA -0.232 55.817 56.287 -0.397 0.000 0.880 418 K CB 2.245 34.432 32.500 -0.522 0.000 1.488 418 K HN 1.201 nan 8.250 nan 0.000 0.425 419 D N -0.024 120.348 120.400 -0.047 0.000 2.759 419 D HA 0.301 4.944 4.640 0.005 0.000 0.321 419 D C 0.392 176.807 176.300 0.193 0.000 1.267 419 D CA -0.218 53.883 54.000 0.168 0.000 0.933 419 D CB 0.552 41.431 40.800 0.130 0.000 1.431 419 D HN 0.447 nan 8.370 nan 0.000 0.504 420 A N 0.238 123.147 122.820 0.148 0.000 1.908 420 A HA -0.140 4.183 4.320 0.005 0.000 0.218 420 A C 2.040 179.631 177.584 0.013 0.000 1.181 420 A CA 3.183 55.259 52.037 0.065 0.000 0.627 420 A CB -1.254 17.730 19.000 -0.027 0.000 0.818 420 A HN 0.777 nan 8.150 nan 0.000 0.445 421 S N -0.737 114.959 115.700 -0.006 0.000 2.474 421 S HA -0.085 4.388 4.470 0.005 0.000 0.235 421 S C 1.352 175.944 174.600 -0.012 0.000 0.997 421 S CA 1.705 59.887 58.200 -0.030 0.000 0.949 421 S CB -0.795 62.386 63.200 -0.031 0.000 0.766 421 S HN 0.850 nan 8.310 nan 0.000 0.517 422 T N -2.994 111.575 114.554 0.025 0.000 3.200 422 T HA 0.360 4.713 4.350 0.005 0.000 0.284 422 T C 1.170 175.934 174.700 0.107 0.000 1.009 422 T CA -0.159 61.985 62.100 0.074 0.000 0.907 422 T CB 0.305 69.255 68.868 0.137 0.000 1.120 422 T HN 0.150 nan 8.240 nan 0.000 0.534 423 Q N 1.678 121.539 119.800 0.101 0.000 2.112 423 Q HA 0.031 4.374 4.340 0.005 0.000 0.206 423 Q C 1.740 177.805 176.000 0.108 0.000 0.987 423 Q CA 1.775 57.661 55.803 0.139 0.000 0.858 423 Q CB -0.658 28.159 28.738 0.132 0.000 0.905 423 Q HN 0.688 nan 8.270 nan 0.000 0.420 424 L N 0.461 121.725 121.223 0.068 0.000 2.446 424 L HA 0.082 4.425 4.340 0.005 0.000 0.219 424 L C 0.626 177.521 176.870 0.042 0.000 1.116 424 L CA -0.115 54.756 54.840 0.052 0.000 0.844 424 L CB -0.621 41.460 42.059 0.036 0.000 0.970 424 L HN 0.246 nan 8.230 nan 0.000 0.457 425 N N -0.471 118.256 118.700 0.045 0.000 2.317 425 N HA -0.124 4.619 4.740 0.005 0.000 0.245 425 N C 0.183 175.705 175.510 0.021 0.000 1.294 425 N CA -0.138 52.932 53.050 0.032 0.000 0.924 425 N CB 0.063 38.574 38.487 0.040 0.000 1.186 425 N HN -0.021 nan 8.380 nan 0.000 0.495 426 N N -0.400 118.298 118.700 -0.002 0.000 2.378 426 N HA 0.053 4.796 4.740 0.005 0.000 0.243 426 N C -1.087 174.374 175.510 -0.082 0.000 1.137 426 N CA -0.329 52.704 53.050 -0.027 0.000 0.862 426 N CB -0.315 38.159 38.487 -0.022 0.000 1.116 426 N HN 0.417 nan 8.380 nan 0.000 0.499 427 N N -0.385 118.241 118.700 -0.123 0.000 2.328 427 N HA 0.273 5.016 4.740 0.005 0.000 0.299 427 N C -1.019 174.220 175.510 -0.451 0.000 1.179 427 N CA -0.194 52.652 53.050 -0.339 0.000 0.793 427 N CB 2.047 40.220 38.487 -0.523 0.000 1.366 427 N HN -0.081 nan 8.380 nan 0.000 0.493 428 T N 0.204 114.371 114.554 -0.646 0.000 2.900 428 T HA 0.633 4.986 4.350 0.005 0.000 0.295 428 T C -1.652 172.540 174.700 -0.846 0.000 1.044 428 T CA -0.400 61.380 62.100 -0.533 0.000 0.995 428 T CB 0.391 69.100 68.868 -0.264 0.000 1.072 428 T HN 0.268 nan 8.240 nan 0.000 0.473 429 Y N 1.814 121.848 120.300 -0.442 0.000 2.393 429 Y HA 0.570 5.123 4.550 0.005 0.000 0.341 429 Y C 0.822 176.438 175.900 -0.473 0.000 0.988 429 Y CA -1.173 56.514 58.100 -0.687 0.000 1.078 429 Y CB 1.326 38.986 38.460 -1.332 0.000 1.203 429 Y HN 0.357 nan 8.280 nan 0.000 0.453 430 R N 2.041 122.445 120.500 -0.160 0.000 2.267 430 R HA 0.512 4.855 4.340 0.005 0.000 0.319 430 R C -1.279 175.111 176.300 0.149 0.000 1.067 430 R CA -0.468 55.635 56.100 0.004 0.000 0.936 430 R CB 0.751 31.091 30.300 0.065 0.000 1.006 430 R HN 0.380 nan 8.270 nan 0.000 0.452 431 V N 5.986 125.920 119.914 0.034 0.000 2.483 431 V HA 0.342 4.465 4.120 0.005 0.000 0.297 431 V C -0.094 176.004 176.094 0.007 0.000 1.027 431 V CA -0.773 61.570 62.300 0.072 0.000 0.855 431 V CB 1.839 33.606 31.823 -0.093 0.000 0.995 431 V HN 0.582 nan 8.190 nan 0.000 0.424 432 L N 5.018 126.200 121.223 -0.068 0.000 2.343 432 L HA 0.610 4.953 4.340 0.005 0.000 0.275 432 L C -0.525 176.260 176.870 -0.141 0.000 1.056 432 L CA -0.684 54.008 54.840 -0.248 0.000 0.804 432 L CB 1.506 43.176 42.059 -0.647 0.000 1.203 432 L HN 0.469 nan 8.230 nan 0.000 0.440 433 L N 3.069 124.225 121.223 -0.112 0.000 2.457 433 L HA 0.395 4.738 4.340 0.005 0.000 0.252 433 L C -1.414 175.581 176.870 0.209 0.000 1.132 433 L CA -0.002 54.793 54.840 -0.074 0.000 0.938 433 L CB 0.088 41.951 42.059 -0.327 0.000 1.246 433 L HN 0.264 nan 8.230 nan 0.000 0.476 434 Y N 1.400 121.643 120.300 -0.096 0.000 2.478 434 Y HA 0.341 4.894 4.550 0.005 0.000 0.329 434 Y C 1.473 177.347 175.900 -0.042 0.000 0.967 434 Y CA -0.993 57.059 58.100 -0.081 0.000 1.255 434 Y CB 1.186 39.574 38.460 -0.122 0.000 1.103 434 Y HN 0.559 nan 8.280 nan 0.000 0.497 435 T N -2.037 112.592 114.554 0.125 0.000 3.188 435 T HA -0.063 4.290 4.350 0.005 0.000 0.250 435 T C 1.492 176.215 174.700 0.039 0.000 1.077 435 T CA -0.115 62.056 62.100 0.117 0.000 0.967 435 T CB 0.154 69.164 68.868 0.236 0.000 1.006 435 T HN 0.530 nan 8.240 nan 0.000 0.552 436 Q N 1.894 121.641 119.800 -0.088 0.000 2.234 436 Q HA -0.182 4.161 4.340 0.005 0.000 0.206 436 Q C 0.482 176.460 176.000 -0.036 0.000 0.980 436 Q CA 1.709 57.400 55.803 -0.188 0.000 0.869 436 Q CB -0.511 27.810 28.738 -0.696 0.000 0.912 436 Q HN 0.509 nan 8.270 nan 0.000 0.436 437 D N -0.434 119.967 120.400 0.002 0.000 2.395 437 D HA 0.245 4.888 4.640 0.005 0.000 0.213 437 D C 0.765 177.102 176.300 0.061 0.000 1.110 437 D CA 0.726 54.754 54.000 0.047 0.000 0.835 437 D CB 0.961 41.790 40.800 0.049 0.000 0.965 437 D HN 0.502 nan 8.370 nan 0.000 0.505 438 G N 0.855 109.696 108.800 0.069 0.000 2.232 438 G HA2 -0.235 3.728 3.960 0.005 0.000 0.226 438 G HA3 -0.235 3.728 3.960 0.005 0.000 0.226 438 G C 0.321 175.276 174.900 0.092 0.000 0.996 438 G CA -0.419 44.732 45.100 0.084 0.000 0.626 438 G HN 0.305 nan 8.290 nan 0.000 0.509 439 L N 1.295 122.569 121.223 0.085 0.000 2.433 439 L HA 0.438 4.781 4.340 0.005 0.000 0.275 439 L C 1.726 178.654 176.870 0.095 0.000 1.128 439 L CA 1.011 55.903 54.840 0.087 0.000 0.875 439 L CB 0.322 42.427 42.059 0.076 0.000 1.171 439 L HN 1.127 nan 8.230 nan 0.000 0.463 440 G N 2.486 111.348 108.800 0.104 0.000 2.143 440 G HA2 -0.339 3.624 3.960 0.005 0.000 0.249 440 G HA3 -0.339 3.624 3.960 0.005 0.000 0.249 440 G C 1.057 176.039 174.900 0.136 0.000 0.981 440 G CA 0.494 45.659 45.100 0.108 0.000 0.665 440 G HN 0.832 nan 8.290 nan 0.000 0.528 441 A N 0.344 123.261 122.820 0.161 0.000 1.948 441 A HA -0.092 4.231 4.320 0.005 0.000 0.220 441 A C 1.922 179.649 177.584 0.238 0.000 1.177 441 A CA 2.119 54.291 52.037 0.226 0.000 0.636 441 A CB -0.276 18.837 19.000 0.188 0.000 0.815 441 A HN 0.512 nan 8.150 nan 0.000 0.449 442 N N -1.537 117.264 118.700 0.169 0.000 2.251 442 N HA 0.108 4.851 4.740 0.005 0.000 0.217 442 N C 0.764 176.326 175.510 0.087 0.000 1.124 442 N CA -0.084 53.052 53.050 0.143 0.000 0.843 442 N CB -0.235 38.312 38.487 0.099 0.000 1.024 442 N HN 0.516 nan 8.380 nan 0.000 0.501 443 F N 0.900 120.785 119.950 -0.109 0.000 2.091 443 F HA -0.179 4.351 4.527 0.005 0.000 0.299 443 F C 1.254 176.872 175.800 -0.303 0.000 1.103 443 F CA 1.695 59.528 58.000 -0.278 0.000 1.228 443 F CB -0.170 38.529 39.000 -0.500 0.000 0.984 443 F HN -0.049 nan 8.300 nan 0.000 0.477 444 F N 0.233 120.209 119.950 0.043 0.000 2.789 444 F HA 0.100 4.630 4.527 0.005 0.000 0.300 444 F C 0.888 176.697 175.800 0.016 0.000 1.132 444 F CA 0.372 58.383 58.000 0.017 0.000 1.404 444 F CB -0.342 38.710 39.000 0.087 0.000 1.114 444 F HN -0.013 nan 8.300 nan 0.000 0.584 445 N N 0.300 119.096 118.700 0.159 0.000 2.741 445 N HA -0.163 4.580 4.740 0.005 0.000 0.250 445 N C -1.124 174.495 175.510 0.182 0.000 1.115 445 N CA 0.567 53.690 53.050 0.122 0.000 0.724 445 N CB -1.608 36.916 38.487 0.061 0.000 1.090 445 N HN 0.083 nan 8.380 nan 0.000 0.558 446 V N 0.515 120.597 119.914 0.281 0.000 2.532 446 V HA 0.185 4.308 4.120 0.005 0.000 0.294 446 V C 0.444 176.779 176.094 0.402 0.000 1.036 446 V CA -1.027 61.453 62.300 0.300 0.000 0.876 446 V CB 2.257 34.279 31.823 0.332 0.000 1.012 446 V HN 0.132 nan 8.190 nan 0.000 0.432 447 K N 3.636 124.200 120.400 0.273 0.000 2.436 447 K HA 0.537 4.860 4.320 0.005 0.000 0.275 447 K C 0.571 177.297 176.600 0.211 0.000 0.999 447 K CA 0.057 56.500 56.287 0.260 0.000 0.980 447 K CB 0.920 33.510 32.500 0.149 0.000 0.919 447 K HN 0.885 nan 8.250 nan 0.000 0.484 448 A N 3.607 126.503 122.820 0.127 0.000 2.565 448 A HA 0.029 4.352 4.320 0.005 0.000 0.237 448 A C -0.213 177.282 177.584 -0.149 0.000 1.053 448 A CA 0.436 52.301 52.037 -0.287 0.000 0.755 448 A CB 0.115 18.904 19.000 -0.352 0.000 0.980 448 A HN 0.883 nan 8.150 nan 0.000 0.506 449 D N 0.202 120.488 120.400 -0.191 0.000 2.622 449 D HA 0.156 4.799 4.640 0.005 0.000 0.255 449 D C -0.999 175.238 176.300 -0.105 0.000 1.246 449 D CA -0.568 53.375 54.000 -0.095 0.000 0.795 449 D CB 1.025 41.801 40.800 -0.040 0.000 1.369 449 D HN 0.430 nan 8.370 nan 0.000 0.425 450 N N 1.990 120.659 118.700 -0.051 0.000 2.416 450 N HA 0.045 4.788 4.740 0.005 0.000 0.271 450 N C 1.015 176.494 175.510 -0.050 0.000 1.245 450 N CA 0.238 53.278 53.050 -0.018 0.000 0.940 450 N CB 0.262 38.765 38.487 0.027 0.000 1.175 450 N HN 0.418 nan 8.380 nan 0.000 0.483 451 L N 3.189 124.329 121.223 -0.139 0.000 2.465 451 L HA -0.058 4.285 4.340 0.005 0.000 0.224 451 L C 1.601 178.326 176.870 -0.243 0.000 1.145 451 L CA 0.482 55.190 54.840 -0.220 0.000 0.834 451 L CB -0.342 41.532 42.059 -0.308 0.000 0.944 451 L HN 0.585 nan 8.230 nan 0.000 0.451 452 H N 0.456 119.489 119.070 -0.062 0.000 2.502 452 H HA -0.003 4.556 4.556 0.005 0.000 0.283 452 H C 1.595 176.897 175.328 -0.043 0.000 1.015 452 H CA 0.947 56.964 56.048 -0.052 0.000 1.298 452 H CB 0.446 30.182 29.762 -0.044 0.000 1.411 452 H HN 0.422 nan 8.280 nan 0.000 0.556 453 K N 0.133 120.571 120.400 0.063 0.000 2.329 453 K HA 0.019 4.342 4.320 0.005 0.000 0.198 453 K C 0.739 177.338 176.600 -0.001 0.000 1.085 453 K CA -0.152 56.151 56.287 0.027 0.000 0.961 453 K CB 0.617 33.133 32.500 0.027 0.000 0.971 453 K HN -0.091 nan 8.250 nan 0.000 0.502 454 N N 1.509 120.200 118.700 -0.016 0.000 2.439 454 N HA 0.141 4.884 4.740 0.005 0.000 0.243 454 N C 0.273 175.762 175.510 -0.035 0.000 1.088 454 N CA -0.076 52.961 53.050 -0.021 0.000 0.940 454 N CB 1.315 39.790 38.487 -0.020 0.000 1.180 454 N HN 0.160 nan 8.380 nan 0.000 0.505 455 A N 3.560 126.363 122.820 -0.028 0.000 1.933 455 A HA -0.133 4.190 4.320 0.005 0.000 0.218 455 A C 1.645 179.209 177.584 -0.033 0.000 1.175 455 A CA 1.281 53.297 52.037 -0.035 0.000 0.628 455 A CB -0.182 18.803 19.000 -0.024 0.000 0.814 455 A HN 0.720 nan 8.150 nan 0.000 0.444 456 D N 0.136 120.525 120.400 -0.018 0.000 2.097 456 D HA -0.111 4.532 4.640 0.005 0.000 0.195 456 D C 2.272 178.568 176.300 -0.008 0.000 0.989 456 D CA 1.575 55.570 54.000 -0.008 0.000 0.827 456 D CB -0.211 40.592 40.800 0.004 0.000 0.966 456 D HN 0.455 nan 8.370 nan 0.000 0.456 457 A N 1.344 124.159 122.820 -0.009 0.000 1.898 457 A HA -0.175 4.148 4.320 0.005 0.000 0.216 457 A C 2.188 179.744 177.584 -0.046 0.000 1.181 457 A CA 1.301 53.338 52.037 -0.000 0.000 0.620 457 A CB -0.502 18.503 19.000 0.007 0.000 0.819 457 A HN 0.086 nan 8.150 nan 0.000 0.442 458 R N -0.596 119.851 120.500 -0.088 0.000 2.091 458 R HA -0.179 4.164 4.340 0.005 0.000 0.238 458 R C 1.793 178.004 176.300 -0.148 0.000 1.136 458 R CA 1.842 57.848 56.100 -0.155 0.000 0.959 458 R CB -0.150 30.054 30.300 -0.160 0.000 0.856 458 R HN 0.237 nan 8.270 nan 0.000 0.437 459 K N 0.703 121.049 120.400 -0.091 0.000 2.148 459 K HA -0.093 4.230 4.320 0.005 0.000 0.204 459 K C 1.831 178.401 176.600 -0.049 0.000 1.050 459 K CA 1.295 57.540 56.287 -0.070 0.000 0.942 459 K CB -0.111 32.364 32.500 -0.042 0.000 0.724 459 K HN 0.151 nan 8.250 nan 0.000 0.446 460 K N 0.273 120.656 120.400 -0.028 0.000 2.103 460 K HA 0.019 4.342 4.320 0.005 0.000 0.204 460 K C 1.777 178.380 176.600 0.005 0.000 1.052 460 K CA 0.776 57.071 56.287 0.013 0.000 0.945 460 K CB 0.040 32.569 32.500 0.049 0.000 0.722 460 K HN 0.004 nan 8.250 nan 0.000 0.443 461 L N 0.668 121.843 121.223 -0.080 0.000 2.109 461 L HA -0.134 4.209 4.340 0.005 0.000 0.207 461 L C 2.165 178.885 176.870 -0.250 0.000 1.086 461 L CA 1.265 55.989 54.840 -0.194 0.000 0.760 461 L CB -0.341 41.505 42.059 -0.355 0.000 0.910 461 L HN 0.244 nan 8.230 nan 0.000 0.437 462 E N 0.157 120.206 120.200 -0.251 0.000 2.077 462 E HA -0.221 4.132 4.350 0.005 0.000 0.193 462 E C 1.714 178.283 176.600 -0.052 0.000 0.989 462 E CA 1.323 57.601 56.400 -0.202 0.000 0.800 462 E CB -0.064 29.536 29.700 -0.166 0.000 0.746 462 E HN 0.444 nan 8.360 nan 0.000 0.452 463 D N 0.255 120.646 120.400 -0.014 0.000 2.117 463 D HA -0.093 4.550 4.640 0.005 0.000 0.197 463 D C 2.079 178.438 176.300 0.097 0.000 0.987 463 D CA 0.926 54.948 54.000 0.036 0.000 0.829 463 D CB -0.280 40.542 40.800 0.037 0.000 0.961 463 D HN -0.047 nan 8.370 nan 0.000 0.460 464 S N 0.330 116.121 115.700 0.153 0.000 2.382 464 S HA -0.142 4.331 4.470 0.005 0.000 0.228 464 S C 2.076 176.887 174.600 0.351 0.000 1.027 464 S CA 1.064 59.434 58.200 0.283 0.000 0.991 464 S CB -0.215 63.258 63.200 0.455 0.000 0.823 464 S HN 0.371 nan 8.310 nan 0.000 0.469 465 A N 1.363 124.399 122.820 0.360 0.000 1.902 465 A HA -0.162 4.161 4.320 0.005 0.000 0.217 465 A C 2.049 179.787 177.584 0.257 0.000 1.181 465 A CA 1.929 54.227 52.037 0.434 0.000 0.623 465 A CB -0.635 18.570 19.000 0.342 0.000 0.818 465 A HN 0.444 nan 8.150 nan 0.000 0.443 466 E N -0.530 119.762 120.200 0.154 0.000 2.106 466 E HA -0.127 4.226 4.350 0.005 0.000 0.192 466 E C 1.730 178.380 176.600 0.084 0.000 0.984 466 E CA 0.910 57.370 56.400 0.100 0.000 0.806 466 E CB -0.305 29.430 29.700 0.058 0.000 0.750 466 E HN 0.378 nan 8.360 nan 0.000 0.458 467 L N -0.036 121.239 121.223 0.086 0.000 2.056 467 L HA -0.069 4.274 4.340 0.005 0.000 0.207 467 L C 2.236 179.125 176.870 0.031 0.000 1.078 467 L CA 1.372 56.233 54.840 0.035 0.000 0.749 467 L CB -0.567 41.514 42.059 0.037 0.000 0.901 467 L HN 0.239 nan 8.230 nan 0.000 0.433 468 L N -1.152 120.137 121.223 0.110 0.000 2.083 468 L HA -0.200 4.143 4.340 0.005 0.000 0.209 468 L C 2.140 179.057 176.870 0.078 0.000 1.083 468 L CA 1.756 56.655 54.840 0.098 0.000 0.752 468 L CB -0.798 41.382 42.059 0.201 0.000 0.899 468 L HN 0.454 nan 8.230 nan 0.000 0.433 469 T N -3.954 110.668 114.554 0.114 0.000 3.107 469 T HA 0.011 4.364 4.350 0.005 0.000 0.249 469 T C 0.796 175.537 174.700 0.067 0.000 1.096 469 T CA -0.271 61.895 62.100 0.111 0.000 1.012 469 T CB 0.007 68.962 68.868 0.144 0.000 0.977 469 T HN 0.061 nan 8.240 nan 0.000 0.527 470 K N 1.168 121.581 120.400 0.021 0.000 2.326 470 K HA 0.249 4.572 4.320 0.005 0.000 0.275 470 K C -0.292 176.276 176.600 -0.052 0.000 1.018 470 K CA -0.842 55.445 56.287 0.000 0.000 0.962 470 K CB 0.221 32.700 32.500 -0.036 0.000 0.953 470 K HN 0.226 nan 8.250 nan 0.000 0.475 471 F N 4.731 124.613 119.950 -0.113 0.000 2.607 471 F HA -0.014 4.516 4.527 0.005 0.000 0.374 471 F C 0.734 176.406 175.800 -0.213 0.000 1.104 471 F CA 0.648 58.543 58.000 -0.175 0.000 1.296 471 F CB 0.055 38.978 39.000 -0.128 0.000 1.085 471 F HN 0.907 nan 8.300 nan 0.000 0.584 472 N N 1.892 119.686 118.700 -1.510 0.000 2.948 472 N HA -0.227 4.516 4.740 0.005 0.000 0.239 472 N C -0.756 174.291 175.510 -0.772 0.000 0.954 472 N CA 1.081 53.396 53.050 -1.225 0.000 0.941 472 N CB -1.307 36.489 38.487 -1.152 0.000 1.101 472 N HN 0.475 nan 8.380 nan 0.000 0.579 473 S N 0.220 115.477 115.700 -0.739 0.000 2.480 473 S HA 0.622 5.095 4.470 0.005 0.000 0.286 473 S C -0.540 173.645 174.600 -0.692 0.000 1.180 473 S CA -0.274 57.634 58.200 -0.488 0.000 1.075 473 S CB 0.925 63.959 63.200 -0.277 0.000 0.996 473 S HN 0.224 nan 8.310 nan 0.000 0.487 474 Y N 0.514 120.741 120.300 -0.122 0.000 2.570 474 Y HA 0.612 5.165 4.550 0.005 0.000 0.345 474 Y C -0.181 175.627 175.900 -0.154 0.000 1.014 474 Y CA -1.046 57.009 58.100 -0.075 0.000 1.063 474 Y CB 1.244 39.672 38.460 -0.052 0.000 1.272 474 Y HN 0.275 nan 8.280 nan 0.000 0.477 475 V N 1.483 121.302 119.914 -0.158 0.000 2.495 475 V HA 0.313 4.436 4.120 0.005 0.000 0.298 475 V C -1.160 174.660 176.094 -0.458 0.000 1.031 475 V CA -0.715 61.367 62.300 -0.363 0.000 0.871 475 V CB 1.756 33.206 31.823 -0.621 0.000 0.988 475 V HN 0.718 nan 8.190 nan 0.000 0.432 476 D N 3.666 123.914 120.400 -0.252 0.000 2.414 476 D HA 0.711 5.354 4.640 0.005 0.000 0.232 476 D C -0.391 175.819 176.300 -0.150 0.000 1.070 476 D CA -0.003 53.885 54.000 -0.187 0.000 0.839 476 D CB 1.575 42.325 40.800 -0.083 0.000 1.079 476 D HN 0.816 nan 8.370 nan 0.000 0.521 477 A N 2.832 125.561 122.820 -0.152 0.000 2.556 477 A HA 0.666 4.989 4.320 0.005 0.000 0.294 477 A C -1.256 176.324 177.584 -0.007 0.000 1.091 477 A CA -0.704 51.311 52.037 -0.036 0.000 0.704 477 A CB 1.681 20.696 19.000 0.025 0.000 1.300 477 A HN 0.330 nan 8.150 nan 0.000 0.406 478 V N 1.501 121.409 119.914 -0.011 0.000 2.427 478 V HA 0.600 4.723 4.120 0.005 0.000 0.286 478 V C 0.020 176.123 176.094 0.015 0.000 1.034 478 V CA -0.210 62.043 62.300 -0.078 0.000 0.893 478 V CB 1.269 32.909 31.823 -0.305 0.000 0.982 478 V HN 1.135 nan 8.190 nan 0.000 0.452 479 V N 1.955 121.909 119.914 0.068 0.000 3.001 479 V HA 0.758 4.881 4.120 0.005 0.000 0.314 479 V C -0.682 175.541 176.094 0.214 0.000 1.099 479 V CA -0.814 61.578 62.300 0.153 0.000 0.989 479 V CB 2.029 33.964 31.823 0.187 0.000 1.040 479 V HN 0.891 nan 8.190 nan 0.000 0.434 480 E N 1.844 122.172 120.200 0.213 0.000 2.210 480 E HA 0.459 4.812 4.350 0.005 0.000 0.266 480 E C -0.627 176.087 176.600 0.190 0.000 0.883 480 E CA -0.917 55.598 56.400 0.191 0.000 0.761 480 E CB 1.964 31.725 29.700 0.102 0.000 1.156 480 E HN 0.806 nan 8.360 nan 0.000 0.412 481 R N 3.924 124.534 120.500 0.184 0.000 2.347 481 R HA 0.274 4.617 4.340 0.005 0.000 0.304 481 R C -0.655 175.601 176.300 -0.074 0.000 1.072 481 R CA -0.083 55.974 56.100 -0.072 0.000 0.980 481 R CB 0.639 30.917 30.300 -0.036 0.000 0.986 481 R HN 0.486 nan 8.270 nan 0.000 0.448 482 R N 3.608 124.033 120.500 -0.126 0.000 2.512 482 R HA 0.061 4.404 4.340 0.005 0.000 0.291 482 R C -0.968 175.302 176.300 -0.051 0.000 1.097 482 R CA -0.554 55.515 56.100 -0.051 0.000 0.940 482 R CB 0.820 31.121 30.300 0.003 0.000 1.198 482 R HN 0.881 nan 8.270 nan 0.000 0.429 483 N N 2.815 121.476 118.700 -0.065 0.000 2.714 483 N HA -0.216 4.527 4.740 0.005 0.000 0.252 483 N C 0.479 175.847 175.510 -0.235 0.000 1.014 483 N CA 1.967 54.977 53.050 -0.068 0.000 0.735 483 N CB -0.967 37.548 38.487 0.048 0.000 0.924 483 N HN 1.071 nan 8.380 nan 0.000 0.540 484 G N -2.332 106.236 108.800 -0.386 0.000 2.184 484 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 484 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 484 G C 0.124 174.425 174.900 -0.998 0.000 0.975 484 G CA 0.550 45.248 45.100 -0.669 0.000 0.642 484 G HN 0.477 nan 8.290 nan 0.000 0.536 485 F N -0.976 118.743 119.950 -0.384 0.000 2.556 485 F HA 0.732 5.262 4.527 0.005 0.000 0.327 485 F C 0.119 175.618 175.800 -0.502 0.000 1.059 485 F CA -1.378 56.396 58.000 -0.377 0.000 0.953 485 F CB 1.386 40.242 39.000 -0.239 0.000 1.227 485 F HN -0.030 nan 8.300 nan 0.000 0.478 486 Y N 2.309 122.646 120.300 0.062 0.000 2.331 486 Y HA 0.538 5.091 4.550 0.005 0.000 0.338 486 Y C -0.849 175.051 175.900 0.001 0.000 0.976 486 Y CA -0.873 57.221 58.100 -0.009 0.000 1.137 486 Y CB 1.145 39.563 38.460 -0.070 0.000 1.172 486 Y HN 0.211 nan 8.280 nan 0.000 0.478 487 L N 4.842 126.145 121.223 0.134 0.000 2.296 487 L HA 0.441 4.784 4.340 0.005 0.000 0.286 487 L C -0.152 176.771 176.870 0.089 0.000 1.023 487 L CA -0.477 54.396 54.840 0.055 0.000 0.812 487 L CB 1.109 43.179 42.059 0.020 0.000 1.223 487 L HN 0.546 nan 8.230 nan 0.000 0.421 488 I N 4.215 124.821 120.570 0.059 0.000 2.692 488 I HA 0.184 4.357 4.170 0.005 0.000 0.284 488 I C 0.275 176.432 176.117 0.066 0.000 1.159 488 I CA 0.139 61.477 61.300 0.062 0.000 1.423 488 I CB 0.269 38.257 38.000 -0.020 0.000 1.380 488 I HN 0.682 nan 8.210 nan 0.000 0.580 489 K N 3.500 123.952 120.400 0.087 0.000 2.556 489 K HA 0.335 4.658 4.320 0.005 0.000 0.274 489 K C -1.011 175.656 176.600 0.113 0.000 0.966 489 K CA -0.852 55.495 56.287 0.099 0.000 0.865 489 K CB 1.520 34.075 32.500 0.092 0.000 1.444 489 K HN 0.445 nan 8.250 nan 0.000 0.433 490 D N 0.235 120.715 120.400 0.134 0.000 2.737 490 D HA -0.135 4.507 4.640 0.005 0.000 0.233 490 D C -1.025 175.354 176.300 0.132 0.000 1.155 490 D CA 1.605 55.698 54.000 0.156 0.000 0.667 490 D CB -1.260 39.709 40.800 0.282 0.000 1.060 490 D HN 0.680 nan 8.370 nan 0.000 0.427 491 T N -0.036 114.593 114.554 0.125 0.000 2.916 491 T HA 0.534 4.887 4.350 0.005 0.000 0.298 491 T C 0.014 174.724 174.700 0.016 0.000 1.031 491 T CA -0.982 61.178 62.100 0.100 0.000 0.993 491 T CB 3.086 72.070 68.868 0.193 0.000 1.045 491 T HN 0.297 nan 8.240 nan 0.000 0.454 492 K N 2.880 123.181 120.400 -0.164 0.000 2.502 492 K HA 0.643 4.965 4.320 0.005 0.000 0.257 492 K C -1.209 175.113 176.600 -0.462 0.000 0.938 492 K CA -0.952 55.122 56.287 -0.356 0.000 0.819 492 K CB 1.646 34.042 32.500 -0.172 0.000 1.333 492 K HN 0.432 nan 8.250 nan 0.000 0.434 493 L N 3.949 124.794 121.223 -0.629 0.000 2.461 493 L HA 0.193 4.536 4.340 0.005 0.000 0.272 493 L C 1.104 177.825 176.870 -0.248 0.000 1.197 493 L CA -0.108 54.477 54.840 -0.426 0.000 0.836 493 L CB 0.548 42.400 42.059 -0.345 0.000 1.105 493 L HN 0.752 nan 8.230 nan 0.000 0.477 494 I N -1.904 118.531 120.570 -0.225 0.000 4.081 494 I HA 0.250 4.423 4.170 0.005 0.000 0.333 494 I C -0.382 175.390 176.117 -0.575 0.000 1.413 494 I CA -0.411 60.667 61.300 -0.370 0.000 1.110 494 I CB 0.156 37.891 38.000 -0.442 0.000 1.082 494 I HN 0.340 nan 8.210 nan 0.000 0.402 495 Y N 0.000 120.233 120.300 -0.112 0.000 2.660 495 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 495 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 495 Y CB 0.000 38.410 38.460 -0.084 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758