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 1h6b_1_B DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.585 177.584 0.002 0.000 1.274 53 A CA 0.000 52.038 52.037 0.003 0.000 0.836 53 A CB 0.000 19.002 19.000 0.003 0.000 0.831 54 T N 0.522 115.077 114.554 0.002 0.000 2.912 54 T HA 0.709 5.131 4.350 0.119 0.000 0.299 54 T C -0.008 174.693 174.700 0.002 0.000 1.052 54 T CA -0.811 61.290 62.100 0.002 0.000 0.996 54 T CB 0.902 69.771 68.868 0.002 0.000 1.070 54 T HN 0.793 nan 8.240 nan 0.000 0.465 55 L N 2.252 123.476 121.223 0.002 0.000 2.536 55 L HA 0.208 4.619 4.340 0.119 0.000 0.294 55 L C -1.819 175.053 176.870 0.002 0.000 1.257 55 L CA -1.263 53.578 54.840 0.002 0.000 0.850 55 L CB -0.466 41.593 42.059 0.000 0.000 1.105 55 L HN 0.507 nan 8.230 nan 0.000 0.517 56 P HA 0.070 nan 4.420 nan 0.000 0.272 56 P C 0.177 177.478 177.300 0.002 0.000 1.230 56 P CA -0.158 62.945 63.100 0.004 0.000 0.788 56 P CB 0.763 32.467 31.700 0.006 0.000 0.949 57 A N 2.239 125.061 122.820 0.003 0.000 1.884 57 A HA -0.195 4.197 4.320 0.119 0.000 0.219 57 A C 2.323 179.906 177.584 -0.002 0.000 1.197 57 A CA 2.518 54.556 52.037 0.001 0.000 0.637 57 A CB -2.012 16.989 19.000 0.002 0.000 0.827 57 A HN 0.663 nan 8.150 nan 0.000 0.450 58 G N -0.868 107.931 108.800 -0.002 0.000 2.469 58 G HA2 -0.047 3.984 3.960 0.119 0.000 0.219 58 G HA3 -0.047 3.984 3.960 0.119 0.000 0.219 58 G C 1.742 176.637 174.900 -0.009 0.000 1.150 58 G CA 1.779 46.875 45.100 -0.007 0.000 0.763 58 G HN 0.898 nan 8.290 nan 0.000 0.561 59 A N 1.312 124.128 122.820 -0.005 0.000 1.841 59 A HA -0.017 4.374 4.320 0.119 0.000 0.214 59 A C 2.729 180.309 177.584 -0.006 0.000 1.195 59 A CA 2.659 54.692 52.037 -0.006 0.000 0.611 59 A CB -0.929 18.070 19.000 -0.003 0.000 0.835 59 A HN 0.841 nan 8.150 nan 0.000 0.443 60 S N -0.744 114.954 115.700 -0.004 0.000 2.547 60 S HA -0.115 4.427 4.470 0.119 0.000 0.235 60 S C 1.350 175.947 174.600 -0.005 0.000 0.980 60 S CA 1.211 59.409 58.200 -0.004 0.000 0.941 60 S CB -0.326 62.873 63.200 -0.002 0.000 0.763 60 S HN 0.646 nan 8.310 nan 0.000 0.532 61 Q N 0.801 120.598 119.800 -0.006 0.000 2.222 61 Q HA 0.296 4.707 4.340 0.119 0.000 0.206 61 Q C -0.848 175.146 176.000 -0.010 0.000 0.877 61 Q CA -0.211 55.587 55.803 -0.007 0.000 0.958 61 Q CB 0.689 29.423 28.738 -0.007 0.000 1.075 61 Q HN 0.417 nan 8.270 nan 0.000 0.483 62 V N 2.147 122.055 119.914 -0.010 0.000 2.394 62 V HA 0.285 4.476 4.120 0.119 0.000 0.282 62 V C -2.096 173.992 176.094 -0.010 0.000 1.031 62 V CA -2.017 60.275 62.300 -0.012 0.000 0.881 62 V CB 0.944 32.758 31.823 -0.014 0.000 0.982 62 V HN 0.122 nan 8.190 nan 0.000 0.451 63 P HA 0.155 nan 4.420 nan 0.000 0.267 63 P C 0.855 178.151 177.300 -0.007 0.000 1.209 63 P CA -0.104 62.992 63.100 -0.008 0.000 0.763 63 P CB 0.430 32.126 31.700 -0.008 0.000 0.816 64 T N -1.411 113.139 114.554 -0.006 0.000 3.361 64 T HA 0.090 4.512 4.350 0.119 0.000 0.251 64 T C 0.559 175.256 174.700 -0.005 0.000 1.131 64 T CA -0.062 62.035 62.100 -0.005 0.000 1.001 64 T CB -0.971 67.894 68.868 -0.004 0.000 1.003 64 T HN 0.522 nan 8.240 nan 0.000 0.558 65 T N -1.615 112.935 114.554 -0.005 0.000 2.916 65 T HA 0.586 5.007 4.350 0.119 0.000 0.292 65 T C -3.321 171.375 174.700 -0.005 0.000 1.055 65 T CA -2.269 59.828 62.100 -0.005 0.000 1.009 65 T CB 1.184 70.049 68.868 -0.004 0.000 1.118 65 T HN -0.227 nan 8.240 nan 0.000 0.497 66 P HA 0.420 nan 4.420 nan 0.000 0.254 66 P C -0.942 176.354 177.300 -0.005 0.000 1.186 66 P CA 0.252 63.349 63.100 -0.005 0.000 0.868 66 P CB -0.335 31.363 31.700 -0.004 0.000 0.856 67 A N 3.332 126.148 122.820 -0.007 0.000 2.515 67 A HA 0.772 5.163 4.320 0.119 0.000 0.296 67 A C 0.217 177.795 177.584 -0.010 0.000 1.094 67 A CA -0.452 51.580 52.037 -0.008 0.000 0.718 67 A CB 1.367 20.362 19.000 -0.009 0.000 1.307 67 A HN 0.463 nan 8.150 nan 0.000 0.408 68 G N 0.343 109.137 108.800 -0.009 0.000 2.539 68 G HA2 0.540 4.571 3.960 0.119 0.000 0.258 68 G HA3 0.540 4.571 3.960 0.119 0.000 0.258 68 G C -0.282 174.609 174.900 -0.016 0.000 1.202 68 G CA -0.371 44.722 45.100 -0.011 0.000 0.851 68 G HN 0.633 nan 8.290 nan 0.000 0.556 69 R N 0.236 120.724 120.500 -0.020 0.000 2.867 69 R HA 0.483 4.894 4.340 0.119 0.000 0.268 69 R C -1.892 174.389 176.300 -0.033 0.000 1.014 69 R CA -1.269 54.813 56.100 -0.030 0.000 0.946 69 R CB 1.032 31.310 30.300 -0.036 0.000 1.208 69 R HN 0.595 nan 8.270 nan 0.000 0.477 70 P HA 0.244 nan 4.420 nan 0.000 0.277 70 P C -0.291 176.978 177.300 -0.051 0.000 1.276 70 P CA -0.507 62.565 63.100 -0.047 0.000 0.788 70 P CB 0.522 32.185 31.700 -0.062 0.000 1.114 71 M N 1.730 121.306 119.600 -0.039 0.000 2.227 71 M HA 0.141 4.692 4.480 0.119 0.000 0.349 71 M C -1.570 174.696 176.300 -0.057 0.000 1.443 71 M CA -1.220 54.064 55.300 -0.027 0.000 1.110 71 M CB -0.322 32.278 32.600 0.000 0.000 1.773 71 M HN 0.323 nan 8.290 nan 0.000 0.463 72 P HA 0.038 nan 4.420 nan 0.000 0.270 72 P C -0.903 176.402 177.300 0.009 0.000 1.227 72 P CA -0.056 63.000 63.100 -0.073 0.000 0.788 72 P CB 0.342 32.029 31.700 -0.023 0.000 0.926 73 Y N -0.217 120.089 120.300 0.010 0.000 2.457 73 Y HA 0.279 4.899 4.550 0.117 0.000 0.341 73 Y C 1.129 177.038 175.900 0.016 0.000 1.240 73 Y CA -0.518 57.589 58.100 0.012 0.000 1.437 73 Y CB -0.034 38.432 38.460 0.010 0.000 1.328 73 Y HN 0.396 nan 8.280 nan 0.000 0.588 74 A N 4.450 127.388 122.820 0.196 0.000 2.253 74 A HA 0.468 4.859 4.320 0.119 0.000 0.316 74 A C 0.571 178.201 177.584 0.078 0.000 1.327 74 A CA -0.610 51.493 52.037 0.110 0.000 0.917 74 A CB -0.785 18.265 19.000 0.083 0.000 1.162 74 A HN 0.863 nan 8.150 nan 0.000 0.535 75 I N 0.064 120.680 120.570 0.077 0.000 3.875 75 I HA 0.427 4.668 4.170 0.119 0.000 0.329 75 I C 0.268 176.421 176.117 0.060 0.000 1.295 75 I CA -0.457 60.880 61.300 0.062 0.000 1.129 75 I CB -0.282 37.763 38.000 0.074 0.000 1.008 75 I HN 0.561 nan 8.210 nan 0.000 0.413 76 R N -0.801 119.733 120.500 0.057 0.000 2.692 76 R HA 0.632 5.043 4.340 0.119 0.000 0.269 76 R C -3.302 173.024 176.300 0.043 0.000 1.030 76 R CA -1.850 54.280 56.100 0.051 0.000 0.882 76 R CB -1.021 29.314 30.300 0.058 0.000 1.250 76 R HN -0.260 nan 8.270 nan 0.000 0.465 77 P HA 0.013 nan 4.420 nan 0.000 0.258 77 P C -0.626 176.686 177.300 0.022 0.000 1.172 77 P CA 0.420 63.533 63.100 0.022 0.000 0.762 77 P CB 0.352 32.060 31.700 0.014 0.000 0.764 78 M N 5.965 125.577 119.600 0.019 0.000 2.318 78 M HA 0.333 4.885 4.480 0.119 0.000 0.347 78 M C -2.083 174.221 176.300 0.007 0.000 1.175 78 M CA -2.586 52.727 55.300 0.023 0.000 1.075 78 M CB 1.069 33.690 32.600 0.035 0.000 1.614 78 M HN 0.153 nan 8.290 nan 0.000 0.456 79 P HA 0.211 nan 4.420 nan 0.000 0.272 79 P C -0.665 176.650 177.300 0.024 0.000 1.223 79 P CA 0.113 63.220 63.100 0.011 0.000 0.784 79 P CB 1.560 33.280 31.700 0.033 0.000 0.923 80 E N 0.740 120.958 120.200 0.030 0.000 3.161 80 E HA 0.076 4.497 4.350 0.119 0.000 0.197 80 E C -0.211 176.459 176.600 0.116 0.000 1.204 80 E CA 0.002 56.453 56.400 0.085 0.000 1.180 80 E CB 0.011 29.798 29.700 0.146 0.000 2.346 80 E HN 0.621 nan 8.360 nan 0.000 0.537 81 D N -1.304 119.206 120.400 0.183 0.000 2.758 81 D HA 0.355 5.066 4.640 0.119 0.000 0.262 81 D C -0.032 176.378 176.300 0.183 0.000 1.113 81 D CA -0.702 53.400 54.000 0.170 0.000 1.114 81 D CB 0.894 41.795 40.800 0.168 0.000 1.363 81 D HN -0.145 nan 8.370 nan 0.000 0.617 82 R N -0.689 119.912 120.500 0.168 0.000 2.569 82 R HA 0.277 4.689 4.340 0.119 0.000 0.429 82 R C 1.026 177.430 176.300 0.174 0.000 0.994 82 R CA -0.279 55.929 56.100 0.181 0.000 1.089 82 R CB 0.045 30.428 30.300 0.137 0.000 1.420 82 R HN 0.452 nan 8.270 nan 0.000 0.615 83 R N -0.223 120.384 120.500 0.179 0.000 2.113 83 R HA -0.093 4.318 4.340 0.119 0.000 0.244 83 R C 0.448 176.852 176.300 0.174 0.000 1.142 83 R CA 1.502 57.689 56.100 0.144 0.000 0.953 83 R CB -0.145 30.227 30.300 0.120 0.000 0.860 83 R HN -0.062 nan 8.270 nan 0.000 0.438 84 F N 0.707 120.687 119.950 0.050 0.000 2.427 84 F HA 0.298 4.892 4.527 0.111 0.000 0.352 84 F C 0.698 176.508 175.800 0.018 0.000 1.100 84 F CA -0.339 57.661 58.000 0.000 0.000 1.191 84 F CB 1.266 40.268 39.000 0.003 0.000 1.128 84 F HN -0.083 nan 8.300 nan 0.000 0.533 85 G N 5.135 113.730 108.800 -0.342 0.000 2.502 85 G HA2 0.401 4.433 3.960 0.119 0.000 0.311 85 G HA3 0.401 4.433 3.960 0.119 0.000 0.311 85 G C -1.871 172.866 174.900 -0.272 0.000 1.270 85 G CA -0.289 44.697 45.100 -0.191 0.000 0.948 85 G HN 0.497 nan 8.290 nan 0.000 0.487 86 Y N 1.006 121.290 120.300 -0.027 0.000 2.387 86 Y HA 0.568 5.187 4.550 0.115 0.000 0.330 86 Y C 0.546 176.422 175.900 -0.040 0.000 1.133 86 Y CA -0.344 57.776 58.100 0.033 0.000 1.152 86 Y CB 2.449 41.038 38.460 0.216 0.000 1.215 86 Y HN 0.671 nan 8.280 nan 0.000 0.466 87 A N 4.643 127.593 122.820 0.216 0.000 2.323 87 A HA 0.574 4.965 4.320 0.119 0.000 0.305 87 A C -1.297 176.405 177.584 0.196 0.000 1.275 87 A CA -0.617 51.486 52.037 0.111 0.000 0.804 87 A CB -0.114 18.899 19.000 0.021 0.000 1.152 87 A HN 0.516 nan 8.150 nan 0.000 0.487 88 I N 3.559 124.203 120.570 0.124 0.000 2.337 88 I HA 0.192 4.434 4.170 0.119 0.000 0.291 88 I C 0.125 176.269 176.117 0.045 0.000 1.046 88 I CA -0.337 61.024 61.300 0.102 0.000 1.324 88 I CB 0.735 38.739 38.000 0.008 0.000 1.409 88 I HN 0.266 nan 8.210 nan 0.000 0.494 89 V N 5.057 124.990 119.914 0.033 0.000 2.465 89 V HA 0.667 4.859 4.120 0.119 0.000 0.279 89 V C 0.735 176.786 176.094 -0.072 0.000 1.045 89 V CA -0.447 61.836 62.300 -0.028 0.000 0.938 89 V CB 0.846 32.607 31.823 -0.103 0.000 0.986 89 V HN 1.073 nan 8.190 nan 0.000 0.467 90 G N 4.875 113.664 108.800 -0.019 0.000 3.038 90 G HA2 -0.176 3.855 3.960 0.119 0.000 0.241 90 G HA3 -0.176 3.855 3.960 0.119 0.000 0.241 90 G C -0.493 174.389 174.900 -0.030 0.000 0.968 90 G CA -0.654 44.441 45.100 -0.007 0.000 0.949 90 G HN 0.767 nan 8.290 nan 0.000 0.394 91 L N 2.737 123.957 121.223 -0.004 0.000 2.391 91 L HA 0.438 4.850 4.340 0.119 0.000 0.249 91 L C 1.501 178.380 176.870 0.016 0.000 1.308 91 L CA 0.240 55.077 54.840 -0.005 0.000 1.209 91 L CB -0.477 41.587 42.059 0.008 0.000 1.401 91 L HN 0.624 nan 8.230 nan 0.000 0.416 92 G N 0.325 109.135 108.800 0.017 0.000 2.702 92 G HA2 0.191 4.223 3.960 0.119 0.000 0.254 92 G HA3 0.191 4.223 3.960 0.119 0.000 0.254 92 G C 0.651 175.596 174.900 0.076 0.000 1.380 92 G CA -0.458 44.678 45.100 0.060 0.000 1.042 92 G HN 0.385 nan 8.290 nan 0.000 0.557 93 K N -1.621 118.852 120.400 0.123 0.000 2.009 93 K HA -0.194 4.197 4.320 0.119 0.000 0.210 93 K C 2.086 178.776 176.600 0.151 0.000 1.049 93 K CA 1.639 58.006 56.287 0.133 0.000 0.929 93 K CB -0.408 32.188 32.500 0.159 0.000 0.714 93 K HN 0.430 nan 8.250 nan 0.000 0.440 94 Y N 0.787 121.100 120.300 0.023 0.000 2.200 94 Y HA -0.090 4.538 4.550 0.130 0.000 0.290 94 Y C 2.020 177.850 175.900 -0.117 0.000 1.137 94 Y CA 1.128 59.204 58.100 -0.040 0.000 1.163 94 Y CB -0.695 37.768 38.460 0.005 0.000 0.988 94 Y HN 0.190 nan 8.280 nan 0.000 0.518 95 A N 0.005 122.765 122.820 -0.099 0.000 1.908 95 A HA -0.168 4.224 4.320 0.119 0.000 0.218 95 A C 2.217 179.690 177.584 -0.185 0.000 1.181 95 A CA 2.075 53.978 52.037 -0.223 0.000 0.627 95 A CB -0.993 17.923 19.000 -0.140 0.000 0.818 95 A HN 0.520 nan 8.150 nan 0.000 0.445 96 L N -1.247 119.927 121.223 -0.081 0.000 2.513 96 L HA 0.063 4.474 4.340 0.119 0.000 0.222 96 L C 1.869 178.726 176.870 -0.023 0.000 1.096 96 L CA 0.273 55.103 54.840 -0.015 0.000 0.857 96 L CB -0.297 41.789 42.059 0.046 0.000 1.026 96 L HN 0.379 nan 8.230 nan 0.000 0.469 97 N N -0.679 117.978 118.700 -0.072 0.000 2.402 97 N HA -0.037 4.775 4.740 0.119 0.000 0.174 97 N C 1.438 176.815 175.510 -0.222 0.000 1.027 97 N CA 0.829 53.839 53.050 -0.067 0.000 0.891 97 N CB 0.526 39.024 38.487 0.018 0.000 1.016 97 N HN 0.366 nan 8.380 nan 0.000 0.439 98 Q N -0.251 119.264 119.800 -0.476 0.000 2.599 98 Q HA 0.227 4.639 4.340 0.119 0.000 0.229 98 Q C 2.091 177.538 176.000 -0.922 0.000 0.800 98 Q CA -0.072 55.192 55.803 -0.899 0.000 0.937 98 Q CB 0.246 28.152 28.738 -1.386 0.000 1.285 98 Q HN 0.110 nan 8.270 nan 0.000 0.600 99 I N 1.932 121.986 120.570 -0.860 0.000 2.090 99 I HA -0.215 4.026 4.170 0.119 0.000 0.236 99 I C 2.601 178.571 176.117 -0.245 0.000 1.064 99 I CA 1.353 62.327 61.300 -0.543 0.000 1.324 99 I CB -1.217 36.491 38.000 -0.486 0.000 1.044 99 I HN 0.128 nan 8.210 nan 0.000 0.399 100 L N 1.093 122.193 121.223 -0.204 0.000 2.012 100 L HA -0.147 4.265 4.340 0.119 0.000 0.210 100 L C -0.314 176.464 176.870 -0.154 0.000 1.073 100 L CA 1.668 56.370 54.840 -0.231 0.000 0.748 100 L CB -2.268 39.388 42.059 -0.672 0.000 0.891 100 L HN 0.228 nan 8.230 nan 0.000 0.431 101 P HA -0.080 nan 4.420 nan 0.000 0.239 101 P C 1.158 178.468 177.300 0.016 0.000 1.184 101 P CA 1.314 64.473 63.100 0.098 0.000 0.760 101 P CB -0.096 31.654 31.700 0.083 0.000 0.884 102 G N -1.665 107.082 108.800 -0.089 0.000 2.939 102 G HA2 -0.046 3.985 3.960 0.119 0.000 0.210 102 G HA3 -0.046 3.985 3.960 0.119 0.000 0.210 102 G C 0.952 175.782 174.900 -0.118 0.000 1.160 102 G CA -0.180 44.852 45.100 -0.114 0.000 0.770 102 G HN 0.095 nan 8.290 nan 0.000 0.543 103 F N 1.714 121.624 119.950 -0.066 0.000 2.293 103 F HA 0.144 4.722 4.527 0.086 0.000 0.297 103 F C 2.858 178.666 175.800 0.013 0.000 1.089 103 F CA 0.788 58.769 58.000 -0.033 0.000 1.377 103 F CB 0.065 39.028 39.000 -0.061 0.000 1.051 103 F HN 0.206 nan 8.300 nan 0.000 0.511 104 A N 0.091 123.032 122.820 0.201 0.000 1.948 104 A HA -0.186 4.206 4.320 0.119 0.000 0.220 104 A C 2.432 180.073 177.584 0.095 0.000 1.177 104 A CA 1.959 54.084 52.037 0.147 0.000 0.636 104 A CB -1.517 17.562 19.000 0.133 0.000 0.815 104 A HN 0.399 nan 8.150 nan 0.000 0.449 105 G N -2.014 106.825 108.800 0.066 0.000 2.985 105 G HA2 0.212 4.244 3.960 0.119 0.000 0.209 105 G HA3 0.212 4.244 3.960 0.119 0.000 0.209 105 G C 0.561 175.465 174.900 0.007 0.000 1.165 105 G CA 0.403 45.527 45.100 0.039 0.000 0.776 105 G HN 0.474 nan 8.290 nan 0.000 0.541 106 C N -0.175 119.129 119.300 0.006 0.000 2.705 106 C HA 0.229 4.760 4.460 0.119 0.000 0.365 106 C C 1.731 176.687 174.990 -0.056 0.000 1.353 106 C CA 0.210 59.208 59.018 -0.032 0.000 2.339 106 C CB 1.055 28.808 27.740 0.021 0.000 2.576 106 C HN 0.557 nan 8.230 nan 0.000 0.716 107 Q N -0.887 118.801 119.800 -0.186 0.000 2.322 107 Q HA 0.126 4.537 4.340 0.119 0.000 0.250 107 Q C -0.007 175.731 176.000 -0.437 0.000 0.853 107 Q CA 0.648 56.226 55.803 -0.375 0.000 0.951 107 Q CB 0.428 28.793 28.738 -0.622 0.000 1.114 107 Q HN 0.759 nan 8.270 nan 0.000 0.523 108 H N -1.105 118.010 119.070 0.074 0.000 2.907 108 H HA 0.446 5.076 4.556 0.123 0.000 0.233 108 H C -0.776 174.663 175.328 0.186 0.000 1.285 108 H CA -0.147 55.958 56.048 0.095 0.000 0.981 108 H CB 0.790 30.571 29.762 0.032 0.000 2.255 108 H HN -0.104 nan 8.280 nan 0.000 0.601 109 S N 1.273 117.164 115.700 0.318 0.000 2.564 109 S HA 0.747 5.288 4.470 0.119 0.000 0.274 109 S C -0.210 174.676 174.600 0.475 0.000 1.124 109 S CA -1.023 57.471 58.200 0.491 0.000 0.869 109 S CB 2.887 66.431 63.200 0.573 0.000 1.105 109 S HN 0.582 nan 8.310 nan 0.000 0.472 110 R N 0.311 121.071 120.500 0.432 0.000 2.739 110 R HA 0.625 5.036 4.340 0.119 0.000 0.271 110 R C -1.735 174.484 176.300 -0.134 0.000 1.010 110 R CA -0.929 55.258 56.100 0.147 0.000 0.897 110 R CB 0.706 31.066 30.300 0.101 0.000 1.236 110 R HN 0.552 nan 8.270 nan 0.000 0.466 111 I N 2.583 122.917 120.570 -0.394 0.000 2.294 111 I HA 0.092 4.333 4.170 0.119 0.000 0.295 111 I C 0.734 176.747 176.117 -0.174 0.000 1.098 111 I CA -0.139 60.876 61.300 -0.474 0.000 1.277 111 I CB 1.315 38.983 38.000 -0.554 0.000 1.434 111 I HN 0.834 nan 8.210 nan 0.000 0.498 112 E N 5.374 125.517 120.200 -0.096 0.000 2.102 112 E HA 0.203 4.624 4.350 0.119 0.000 0.190 112 E C 0.263 176.850 176.600 -0.021 0.000 0.971 112 E CA 0.621 56.993 56.400 -0.047 0.000 0.821 112 E CB 0.472 30.143 29.700 -0.049 0.000 0.777 112 E HN 0.727 nan 8.360 nan 0.000 0.460 113 A N -0.698 122.110 122.820 -0.020 0.000 2.609 113 A HA 0.635 5.027 4.320 0.119 0.000 0.291 113 A C -1.546 176.052 177.584 0.023 0.000 1.096 113 A CA -0.798 51.255 52.037 0.027 0.000 0.684 113 A CB 0.808 19.848 19.000 0.067 0.000 1.282 113 A HN 0.095 nan 8.150 nan 0.000 0.412 114 L N -0.086 121.177 121.223 0.067 0.000 2.319 114 L HA 0.809 5.221 4.340 0.119 0.000 0.267 114 L C -1.022 175.906 176.870 0.098 0.000 1.011 114 L CA -1.205 53.666 54.840 0.053 0.000 0.818 114 L CB 2.120 44.199 42.059 0.034 0.000 1.316 114 L HN 0.411 nan 8.230 nan 0.000 0.432 115 V N 0.696 120.640 119.914 0.050 0.000 2.462 115 V HA 0.417 4.608 4.120 0.119 0.000 0.288 115 V C -0.448 175.562 176.094 -0.139 0.000 1.020 115 V CA -0.277 62.038 62.300 0.025 0.000 0.857 115 V CB 1.393 33.268 31.823 0.087 0.000 1.013 115 V HN 0.790 nan 8.190 nan 0.000 0.431 116 S N 2.971 118.536 115.700 -0.225 0.000 2.599 116 S HA 0.750 5.292 4.470 0.119 0.000 0.287 116 S C 0.903 175.221 174.600 -0.470 0.000 1.105 116 S CA 0.271 58.305 58.200 -0.278 0.000 0.899 116 S CB 2.134 65.276 63.200 -0.095 0.000 1.100 116 S HN 0.875 nan 8.310 nan 0.000 0.482 117 G N 1.741 110.356 108.800 -0.308 0.000 3.126 117 G HA2 0.124 4.155 3.960 0.119 0.000 0.224 117 G HA3 0.124 4.155 3.960 0.119 0.000 0.224 117 G C 0.238 175.143 174.900 0.009 0.000 1.142 117 G CA -0.204 44.836 45.100 -0.100 0.000 0.759 117 G HN 0.606 nan 8.290 nan 0.000 0.550 118 N N 0.936 119.632 118.700 -0.008 0.000 2.851 118 N HA 0.394 5.205 4.740 0.119 0.000 0.248 118 N C 1.390 176.894 175.510 -0.009 0.000 1.221 118 N CA 0.154 53.209 53.050 0.008 0.000 0.847 118 N CB 1.126 39.628 38.487 0.024 0.000 1.150 118 N HN -0.023 nan 8.380 nan 0.000 0.507 119 A N 2.252 125.062 122.820 -0.016 0.000 1.915 119 A HA -0.259 4.132 4.320 0.119 0.000 0.220 119 A C 1.904 179.483 177.584 -0.007 0.000 1.198 119 A CA 2.079 54.106 52.037 -0.017 0.000 0.647 119 A CB -0.554 18.436 19.000 -0.017 0.000 0.825 119 A HN 0.681 nan 8.150 nan 0.000 0.456 120 E N 0.108 120.307 120.200 -0.002 0.000 2.097 120 E HA -0.233 4.189 4.350 0.119 0.000 0.196 120 E C 2.035 178.637 176.600 0.004 0.000 1.000 120 E CA 2.038 58.439 56.400 0.001 0.000 0.804 120 E CB -0.220 29.482 29.700 0.004 0.000 0.740 120 E HN 0.583 nan 8.360 nan 0.000 0.454 121 K N -0.213 120.191 120.400 0.007 0.000 2.025 121 K HA -0.050 4.342 4.320 0.119 0.000 0.207 121 K C 2.015 178.624 176.600 0.014 0.000 1.049 121 K CA 1.245 57.539 56.287 0.013 0.000 0.933 121 K CB -0.357 32.154 32.500 0.017 0.000 0.714 121 K HN 0.183 nan 8.250 nan 0.000 0.438 122 A N 1.526 124.351 122.820 0.007 0.000 2.070 122 A HA -0.155 4.237 4.320 0.119 0.000 0.220 122 A C 1.901 179.494 177.584 0.015 0.000 1.159 122 A CA 1.459 53.502 52.037 0.010 0.000 0.656 122 A CB -0.235 18.762 19.000 -0.005 0.000 0.800 122 A HN 0.362 nan 8.150 nan 0.000 0.453 123 K N -0.471 119.934 120.400 0.008 0.000 2.076 123 K HA 0.088 4.479 4.320 0.119 0.000 0.204 123 K C 1.710 178.315 176.600 0.008 0.000 1.051 123 K CA 1.262 57.552 56.287 0.006 0.000 0.949 123 K CB -0.257 32.242 32.500 -0.001 0.000 0.726 123 K HN 0.532 nan 8.250 nan 0.000 0.443 124 I N 0.796 121.370 120.570 0.007 0.000 2.226 124 I HA -0.254 3.987 4.170 0.119 0.000 0.245 124 I C 2.230 178.351 176.117 0.006 0.000 1.100 124 I CA 0.986 62.287 61.300 0.001 0.000 1.374 124 I CB -0.411 37.590 38.000 0.001 0.000 1.057 124 I HN -0.089 nan 8.210 nan 0.000 0.413 125 V N 1.312 121.246 119.914 0.033 0.000 2.261 125 V HA -0.285 3.907 4.120 0.119 0.000 0.246 125 V C 2.859 179.014 176.094 0.102 0.000 1.047 125 V CA 2.010 64.359 62.300 0.082 0.000 1.015 125 V CB -1.094 30.795 31.823 0.110 0.000 0.642 125 V HN 0.498 nan 8.190 nan 0.000 0.446 126 A N 0.015 122.879 122.820 0.075 0.000 1.971 126 A HA -0.275 4.117 4.320 0.119 0.000 0.222 126 A C 2.376 179.990 177.584 0.050 0.000 1.182 126 A CA 2.674 54.752 52.037 0.068 0.000 0.649 126 A CB -0.842 18.182 19.000 0.039 0.000 0.818 126 A HN 0.630 nan 8.150 nan 0.000 0.458 127 A N -0.467 122.363 122.820 0.017 0.000 1.832 127 A HA -0.155 4.237 4.320 0.119 0.000 0.214 127 A C 1.849 179.406 177.584 -0.045 0.000 1.200 127 A CA 1.610 53.641 52.037 -0.010 0.000 0.610 127 A CB -0.773 18.215 19.000 -0.021 0.000 0.842 127 A HN 0.590 nan 8.150 nan 0.000 0.444 128 E N -1.455 118.684 120.200 -0.102 0.000 2.136 128 E HA -0.250 4.172 4.350 0.119 0.000 0.202 128 E C 1.068 177.448 176.600 -0.367 0.000 1.019 128 E CA 1.935 58.178 56.400 -0.262 0.000 0.819 128 E CB -0.304 29.172 29.700 -0.373 0.000 0.739 128 E HN 0.797 nan 8.360 nan 0.000 0.458 129 Y N -0.705 119.585 120.300 -0.017 0.000 2.524 129 Y HA 0.281 4.857 4.550 0.044 0.000 0.266 129 Y C 1.227 177.113 175.900 -0.023 0.000 1.180 129 Y CA 0.171 58.258 58.100 -0.022 0.000 1.244 129 Y CB 0.817 39.253 38.460 -0.040 0.000 1.125 129 Y HN 0.042 nan 8.280 nan 0.000 0.524 130 G N 1.047 109.888 108.800 0.068 0.000 2.341 130 G HA2 -0.271 3.760 3.960 0.119 0.000 0.292 130 G HA3 -0.271 3.760 3.960 0.119 0.000 0.292 130 G C -0.054 174.874 174.900 0.047 0.000 1.021 130 G CA 0.381 45.508 45.100 0.044 0.000 0.905 130 G HN 0.162 nan 8.290 nan 0.000 0.508 131 V N -0.053 119.894 119.914 0.056 0.000 2.686 131 V HA 0.307 4.498 4.120 0.119 0.000 0.295 131 V C 0.851 176.962 176.094 0.028 0.000 1.057 131 V CA -0.696 61.626 62.300 0.036 0.000 1.012 131 V CB 1.663 33.507 31.823 0.036 0.000 1.006 131 V HN 0.401 nan 8.190 nan 0.000 0.477 132 D N 4.953 125.367 120.400 0.023 0.000 2.389 132 D HA 0.093 4.805 4.640 0.119 0.000 0.263 132 D C -1.510 174.801 176.300 0.018 0.000 1.255 132 D CA -1.614 52.397 54.000 0.018 0.000 0.914 132 D CB 1.486 42.296 40.800 0.017 0.000 1.116 132 D HN 0.235 nan 8.370 nan 0.000 0.502 133 P HA -0.153 nan 4.420 nan 0.000 0.218 133 P C 0.887 178.181 177.300 -0.010 0.000 1.146 133 P CA 1.127 64.228 63.100 0.002 0.000 0.820 133 P CB 0.187 31.885 31.700 -0.004 0.000 0.778 134 R N -0.685 119.807 120.500 -0.014 0.000 2.307 134 R HA 0.054 4.465 4.340 0.119 0.000 0.199 134 R C 1.146 177.420 176.300 -0.043 0.000 1.000 134 R CA 0.630 56.708 56.100 -0.036 0.000 1.023 134 R CB -0.068 30.213 30.300 -0.032 0.000 0.908 134 R HN 0.275 nan 8.270 nan 0.000 0.473 135 K N 0.847 121.254 120.400 0.012 0.000 2.498 135 K HA 0.247 4.639 4.320 0.119 0.000 0.207 135 K C -0.166 176.536 176.600 0.171 0.000 1.033 135 K CA -0.015 56.329 56.287 0.096 0.000 1.138 135 K CB 0.643 33.217 32.500 0.124 0.000 0.860 135 K HN 0.075 nan 8.250 nan 0.000 0.490 136 I N 2.454 123.060 120.570 0.060 0.000 2.269 136 I HA 0.101 4.343 4.170 0.119 0.000 0.293 136 I C -0.059 176.096 176.117 0.062 0.000 1.106 136 I CA -0.518 60.831 61.300 0.081 0.000 1.248 136 I CB -0.216 37.795 38.000 0.019 0.000 1.444 136 I HN 0.002 nan 8.210 nan 0.000 0.497 137 Y N 4.493 124.790 120.300 -0.005 0.000 2.262 137 Y HA 0.227 4.848 4.550 0.117 0.000 0.368 137 Y C 0.564 176.431 175.900 -0.056 0.000 1.352 137 Y CA -0.340 57.764 58.100 0.007 0.000 1.760 137 Y CB 0.478 38.991 38.460 0.088 0.000 1.627 137 Y HN 0.603 nan 8.280 nan 0.000 0.606 138 D N -3.305 117.182 120.400 0.144 0.000 2.596 138 D HA 0.191 4.902 4.640 0.119 0.000 0.262 138 D C -0.890 175.435 176.300 0.041 0.000 1.210 138 D CA -0.685 53.267 54.000 -0.080 0.000 0.873 138 D CB 0.087 40.860 40.800 -0.045 0.000 1.408 138 D HN 0.304 nan 8.370 nan 0.000 0.441 139 Y N -0.057 120.376 120.300 0.222 0.000 2.680 139 Y HA 0.057 4.679 4.550 0.119 0.000 0.303 139 Y C 1.920 177.972 175.900 0.253 0.000 1.166 139 Y CA 0.643 58.928 58.100 0.307 0.000 1.344 139 Y CB -0.440 38.189 38.460 0.282 0.000 1.002 139 Y HN 0.295 nan 8.280 nan 0.000 0.537 140 S N -0.156 115.714 115.700 0.284 0.000 2.384 140 S HA -0.087 4.454 4.470 0.119 0.000 0.217 140 S C 1.472 176.182 174.600 0.184 0.000 1.041 140 S CA 0.719 59.035 58.200 0.194 0.000 0.948 140 S CB -0.473 62.803 63.200 0.127 0.000 0.872 140 S HN 0.726 nan 8.310 nan 0.000 0.512 141 N N 0.872 119.683 118.700 0.185 0.000 2.370 141 N HA 0.071 4.883 4.740 0.119 0.000 0.198 141 N C 1.183 176.894 175.510 0.335 0.000 1.156 141 N CA -0.127 53.028 53.050 0.175 0.000 0.839 141 N CB -0.253 38.274 38.487 0.067 0.000 0.989 141 N HN 0.238 nan 8.380 nan 0.000 0.468 142 F N 2.650 122.734 119.950 0.224 0.000 2.147 142 F HA -0.204 4.393 4.527 0.116 0.000 0.301 142 F C 0.885 176.740 175.800 0.092 0.000 1.084 142 F CA 1.574 59.697 58.000 0.205 0.000 1.268 142 F CB -0.260 38.851 39.000 0.184 0.000 1.009 142 F HN 0.006 nan 8.300 nan 0.000 0.486 143 D N 0.009 120.343 120.400 -0.111 0.000 2.263 143 D HA -0.155 4.556 4.640 0.119 0.000 0.208 143 D C 1.918 178.122 176.300 -0.160 0.000 0.971 143 D CA 1.098 54.951 54.000 -0.246 0.000 0.867 143 D CB -0.276 40.474 40.800 -0.083 0.000 0.929 143 D HN 0.342 nan 8.370 nan 0.000 0.492 144 K N 0.625 121.042 120.400 0.028 0.000 2.442 144 K HA -0.067 4.325 4.320 0.119 0.000 0.198 144 K C 2.004 178.676 176.600 0.120 0.000 1.044 144 K CA 0.467 56.821 56.287 0.111 0.000 0.948 144 K CB -0.253 32.349 32.500 0.170 0.000 0.762 144 K HN 0.441 nan 8.250 nan 0.000 0.472 145 I N -2.141 118.374 120.570 -0.091 0.000 2.423 145 I HA -0.199 4.042 4.170 0.119 0.000 0.254 145 I C 2.128 178.139 176.117 -0.177 0.000 1.151 145 I CA 1.287 62.413 61.300 -0.291 0.000 1.421 145 I CB -0.606 36.997 38.000 -0.662 0.000 1.079 145 I HN -0.093 nan 8.210 nan 0.000 0.431 146 A N 1.425 124.141 122.820 -0.173 0.000 2.186 146 A HA -0.141 4.250 4.320 0.119 0.000 0.219 146 A C 2.239 179.779 177.584 -0.072 0.000 1.159 146 A CA 1.453 53.415 52.037 -0.126 0.000 0.680 146 A CB -0.562 18.369 19.000 -0.114 0.000 0.787 146 A HN 0.582 nan 8.150 nan 0.000 0.467 147 K N -0.601 119.776 120.400 -0.038 0.000 2.379 147 K HA 0.022 4.413 4.320 0.119 0.000 0.194 147 K C -0.231 176.362 176.600 -0.012 0.000 1.031 147 K CA 0.130 56.407 56.287 -0.017 0.000 1.037 147 K CB 0.297 32.799 32.500 0.003 0.000 0.824 147 K HN 0.327 nan 8.250 nan 0.000 0.516 148 D N 0.908 121.298 120.400 -0.015 0.000 2.329 148 D HA 0.124 4.836 4.640 0.119 0.000 0.232 148 D C -2.232 174.037 176.300 -0.053 0.000 1.088 148 D CA -2.294 51.697 54.000 -0.016 0.000 0.835 148 D CB 1.931 42.740 40.800 0.014 0.000 1.078 148 D HN -0.171 nan 8.370 nan 0.000 0.495 149 P HA 0.049 nan 4.420 nan 0.000 0.240 149 P C 0.811 178.063 177.300 -0.079 0.000 1.190 149 P CA 0.347 63.410 63.100 -0.062 0.000 0.781 149 P CB 0.431 32.105 31.700 -0.044 0.000 0.931 150 K N -0.455 119.904 120.400 -0.069 0.000 2.525 150 K HA 0.122 4.513 4.320 0.119 0.000 0.192 150 K C 0.604 177.132 176.600 -0.121 0.000 1.029 150 K CA 0.375 56.616 56.287 -0.077 0.000 1.029 150 K CB 0.007 32.481 32.500 -0.043 0.000 0.814 150 K HN 0.314 nan 8.250 nan 0.000 0.503 151 I N 1.857 122.342 120.570 -0.141 0.000 2.388 151 I HA 0.050 4.291 4.170 0.119 0.000 0.281 151 I C -0.089 175.879 176.117 -0.248 0.000 1.046 151 I CA -0.303 60.885 61.300 -0.188 0.000 1.187 151 I CB 1.236 39.135 38.000 -0.168 0.000 1.351 151 I HN -0.089 nan 8.210 nan 0.000 0.472 152 D N 4.254 124.412 120.400 -0.402 0.000 2.213 152 D HA 0.162 4.874 4.640 0.119 0.000 0.205 152 D C 0.666 176.767 176.300 -0.331 0.000 0.961 152 D CA 0.624 54.342 54.000 -0.470 0.000 0.853 152 D CB 0.418 40.620 40.800 -0.996 0.000 0.967 152 D HN 0.540 nan 8.370 nan 0.000 0.496 153 A N -0.225 122.348 122.820 -0.412 0.000 2.609 153 A HA 0.650 5.042 4.320 0.119 0.000 0.291 153 A C -1.226 176.345 177.584 -0.021 0.000 1.096 153 A CA -0.794 51.154 52.037 -0.147 0.000 0.684 153 A CB 1.183 20.155 19.000 -0.046 0.000 1.282 153 A HN 0.101 nan 8.150 nan 0.000 0.412 154 V N -1.949 118.052 119.914 0.146 0.000 2.960 154 V HA 0.808 4.999 4.120 0.119 0.000 0.315 154 V C -1.086 175.263 176.094 0.425 0.000 1.087 154 V CA -0.833 61.635 62.300 0.280 0.000 0.982 154 V CB 1.804 33.785 31.823 0.263 0.000 1.039 154 V HN 1.065 nan 8.190 nan 0.000 0.437 155 Y N 3.684 124.140 120.300 0.261 0.000 2.464 155 Y HA 0.601 5.218 4.550 0.112 0.000 0.326 155 Y C -0.203 175.732 175.900 0.059 0.000 0.969 155 Y CA -2.305 55.894 58.100 0.165 0.000 1.270 155 Y CB 1.009 39.533 38.460 0.107 0.000 1.103 155 Y HN 0.694 nan 8.280 nan 0.000 0.491 156 I N 7.636 128.365 120.570 0.265 0.000 2.363 156 I HA 0.140 4.381 4.170 0.119 0.000 0.292 156 I C 0.180 176.223 176.117 -0.124 0.000 1.075 156 I CA 0.410 61.709 61.300 -0.003 0.000 1.333 156 I CB 0.428 38.395 38.000 -0.055 0.000 1.415 156 I HN 0.484 nan 8.210 nan 0.000 0.502 157 I N 8.098 128.557 120.570 -0.186 0.000 2.997 157 I HA 0.284 4.526 4.170 0.119 0.000 0.329 157 I C -0.237 175.820 176.117 -0.100 0.000 1.367 157 I CA -0.019 61.184 61.300 -0.163 0.000 0.902 157 I CB -0.085 37.759 38.000 -0.260 0.000 2.104 157 I HN 0.418 nan 8.210 nan 0.000 0.581 158 L N 1.585 122.757 121.223 -0.085 0.000 2.304 158 L HA 0.651 5.062 4.340 0.119 0.000 0.268 158 L C -2.372 174.267 176.870 -0.385 0.000 1.010 158 L CA -2.200 52.487 54.840 -0.255 0.000 0.813 158 L CB 0.896 42.726 42.059 -0.381 0.000 1.315 158 L HN -0.053 nan 8.230 nan 0.000 0.445 159 P HA 0.003 nan 4.420 nan 0.000 0.267 159 P C -0.115 176.570 177.300 -1.026 0.000 1.201 159 P CA 0.039 62.246 63.100 -1.488 0.000 0.775 159 P CB 0.364 31.180 31.700 -1.474 0.000 0.854 160 N N 0.644 118.809 118.700 -0.892 0.000 2.258 160 N HA -0.159 4.652 4.740 0.119 0.000 0.187 160 N C 1.568 176.796 175.510 -0.470 0.000 1.012 160 N CA 1.817 54.388 53.050 -0.799 0.000 0.870 160 N CB -0.786 37.574 38.487 -0.213 0.000 0.977 160 N HN 0.490 nan 8.380 nan 0.000 0.434 161 S N 0.294 115.806 115.700 -0.313 0.000 2.428 161 S HA 0.045 4.587 4.470 0.119 0.000 0.230 161 S C 1.642 176.165 174.600 -0.128 0.000 1.014 161 S CA 0.322 58.428 58.200 -0.157 0.000 0.957 161 S CB -0.346 62.789 63.200 -0.109 0.000 0.784 161 S HN 0.260 nan 8.310 nan 0.000 0.499 162 L N 0.463 121.561 121.223 -0.208 0.000 2.653 162 L HA 0.333 4.745 4.340 0.119 0.000 0.231 162 L C 2.019 178.911 176.870 0.036 0.000 1.153 162 L CA -0.016 54.758 54.840 -0.110 0.000 0.933 162 L CB -0.517 41.361 42.059 -0.302 0.000 1.175 162 L HN 0.393 nan 8.230 nan 0.000 0.473 163 H N 0.315 119.344 119.070 -0.068 0.000 2.268 163 H HA -0.065 4.563 4.556 0.119 0.000 0.304 163 H C 2.351 177.718 175.328 0.065 0.000 1.064 163 H CA 0.908 56.946 56.048 -0.018 0.000 1.316 163 H CB 0.353 30.108 29.762 -0.012 0.000 1.386 163 H HN 0.412 nan 8.280 nan 0.000 0.496 164 A N 1.583 124.534 122.820 0.217 0.000 1.859 164 A HA -0.314 4.078 4.320 0.119 0.000 0.217 164 A C 2.242 179.923 177.584 0.162 0.000 1.198 164 A CA 2.302 54.439 52.037 0.168 0.000 0.629 164 A CB -0.859 18.217 19.000 0.127 0.000 0.830 164 A HN 0.736 nan 8.150 nan 0.000 0.446 165 E N -1.578 118.715 120.200 0.154 0.000 2.097 165 E HA -0.233 4.188 4.350 0.119 0.000 0.196 165 E C 1.608 178.269 176.600 0.103 0.000 1.000 165 E CA 1.658 58.130 56.400 0.119 0.000 0.804 165 E CB -0.500 29.262 29.700 0.105 0.000 0.740 165 E HN 0.525 nan 8.360 nan 0.000 0.454 166 F N 0.681 120.628 119.950 -0.006 0.000 2.661 166 F HA 0.223 4.821 4.527 0.119 0.000 0.298 166 F C 2.298 178.117 175.800 0.032 0.000 1.137 166 F CA 0.698 58.676 58.000 -0.038 0.000 1.454 166 F CB 0.027 38.892 39.000 -0.224 0.000 1.103 166 F HN 0.204 nan 8.300 nan 0.000 0.577 167 A N 0.089 123.008 122.820 0.165 0.000 1.878 167 A HA -0.021 4.370 4.320 0.119 0.000 0.213 167 A C 2.206 179.817 177.584 0.046 0.000 1.192 167 A CA 0.997 53.050 52.037 0.027 0.000 0.619 167 A CB -0.745 18.308 19.000 0.088 0.000 0.837 167 A HN 0.289 nan 8.150 nan 0.000 0.446 168 I N -0.726 119.961 120.570 0.195 0.000 2.226 168 I HA -0.252 3.989 4.170 0.119 0.000 0.245 168 I C 2.782 179.005 176.117 0.176 0.000 1.100 168 I CA 1.244 62.702 61.300 0.262 0.000 1.374 168 I CB -0.362 37.741 38.000 0.172 0.000 1.057 168 I HN 0.285 nan 8.210 nan 0.000 0.413 169 R N 0.806 121.368 120.500 0.103 0.000 2.073 169 R HA -0.145 4.266 4.340 0.119 0.000 0.234 169 R C 2.483 178.832 176.300 0.081 0.000 1.134 169 R CA 1.619 57.764 56.100 0.076 0.000 0.952 169 R CB -0.504 29.818 30.300 0.037 0.000 0.850 169 R HN 0.358 nan 8.270 nan 0.000 0.433 170 A N 0.441 123.347 122.820 0.143 0.000 1.972 170 A HA -0.157 4.234 4.320 0.119 0.000 0.219 170 A C 1.822 179.355 177.584 -0.085 0.000 1.169 170 A CA 1.198 53.232 52.037 -0.005 0.000 0.635 170 A CB -0.542 18.505 19.000 0.079 0.000 0.810 170 A HN 0.204 nan 8.150 nan 0.000 0.446 171 F N 0.185 120.154 119.950 0.032 0.000 2.234 171 F HA -0.051 4.548 4.527 0.121 0.000 0.299 171 F C 2.185 177.959 175.800 -0.043 0.000 1.087 171 F CA 1.465 59.459 58.000 -0.010 0.000 1.340 171 F CB -0.195 38.813 39.000 0.013 0.000 1.031 171 F HN 0.176 nan 8.300 nan 0.000 0.500 172 K N -0.465 120.019 120.400 0.141 0.000 2.296 172 K HA 0.086 4.478 4.320 0.119 0.000 0.200 172 K C 1.794 178.386 176.600 -0.013 0.000 1.048 172 K CA 0.780 57.097 56.287 0.051 0.000 0.966 172 K CB -0.194 32.325 32.500 0.031 0.000 0.754 172 K HN 0.129 nan 8.250 nan 0.000 0.466 173 A N 0.948 123.732 122.820 -0.059 0.000 2.276 173 A HA 0.182 4.573 4.320 0.119 0.000 0.212 173 A C 1.110 178.629 177.584 -0.108 0.000 1.230 173 A CA 0.517 52.476 52.037 -0.131 0.000 0.844 173 A CB -0.679 18.162 19.000 -0.265 0.000 0.860 173 A HN 0.356 nan 8.150 nan 0.000 0.486 174 G N 0.040 108.809 108.800 -0.052 0.000 2.356 174 G HA2 -0.251 3.780 3.960 0.119 0.000 0.296 174 G HA3 -0.251 3.780 3.960 0.119 0.000 0.296 174 G C -0.049 174.777 174.900 -0.122 0.000 1.022 174 G CA 0.765 45.829 45.100 -0.060 0.000 0.961 174 G HN 0.424 nan 8.290 nan 0.000 0.510 175 K N -0.517 119.810 120.400 -0.121 0.000 2.340 175 K HA 0.547 4.938 4.320 0.119 0.000 0.244 175 K C 0.024 176.517 176.600 -0.178 0.000 0.973 175 K CA -1.082 55.095 56.287 -0.182 0.000 0.828 175 K CB 1.044 33.446 32.500 -0.163 0.000 1.226 175 K HN 0.395 nan 8.250 nan 0.000 0.437 176 H N -0.651 118.424 119.070 0.008 0.000 2.582 176 H HA 0.291 4.918 4.556 0.119 0.000 0.345 176 H C -0.323 175.001 175.328 -0.007 0.000 1.104 176 H CA -0.274 55.833 56.048 0.097 0.000 1.390 176 H CB 0.909 30.770 29.762 0.166 0.000 1.461 176 H HN 0.006 nan 8.280 nan 0.000 0.551 177 V N 3.985 123.949 119.914 0.083 0.000 2.357 177 V HA 0.129 4.320 4.120 0.119 0.000 0.284 177 V C -0.255 175.912 176.094 0.123 0.000 1.018 177 V CA -0.719 61.559 62.300 -0.036 0.000 0.841 177 V CB 1.044 32.604 31.823 -0.438 0.000 0.991 177 V HN 0.656 nan 8.190 nan 0.000 0.437 178 M N 6.434 126.125 119.600 0.152 0.000 2.055 178 M HA 0.485 5.037 4.480 0.119 0.000 0.347 178 M C -0.758 175.633 176.300 0.151 0.000 1.123 178 M CA 0.184 55.528 55.300 0.074 0.000 1.035 178 M CB 0.611 33.121 32.600 -0.150 0.000 1.484 178 M HN 0.740 nan 8.290 nan 0.000 0.428 179 C N 5.418 124.778 119.300 0.099 0.000 2.379 179 C HA 0.596 5.128 4.460 0.119 0.000 0.323 179 C C 0.236 175.215 174.990 -0.019 0.000 1.262 179 C CA -0.608 58.418 59.018 0.013 0.000 1.581 179 C CB 0.794 28.491 27.740 -0.073 0.000 2.221 179 C HN 0.864 nan 8.230 nan 0.000 0.497 180 E N 2.581 122.730 120.200 -0.086 0.000 2.410 180 E HA 0.204 4.625 4.350 0.119 0.000 0.255 180 E C -0.227 176.321 176.600 -0.087 0.000 1.194 180 E CA 0.210 56.597 56.400 -0.021 0.000 0.955 180 E CB 0.751 30.481 29.700 0.051 0.000 0.988 180 E HN 0.759 nan 8.360 nan 0.000 0.461 181 K N 0.979 121.333 120.400 -0.076 0.000 2.110 181 K HA 0.462 4.853 4.320 0.119 0.000 0.263 181 K C -2.485 174.161 176.600 0.076 0.000 0.975 181 K CA -1.718 54.495 56.287 -0.123 0.000 0.895 181 K CB 0.209 32.428 32.500 -0.469 0.000 1.060 181 K HN 0.076 nan 8.250 nan 0.000 0.448 182 P HA -0.015 nan 4.420 nan 0.000 0.274 182 P C 0.456 177.865 177.300 0.183 0.000 1.237 182 P CA -0.509 62.628 63.100 0.062 0.000 0.793 182 P CB 0.914 32.651 31.700 0.061 0.000 0.977 183 M N 1.398 121.072 119.600 0.125 0.000 2.163 183 M HA -0.163 4.388 4.480 0.119 0.000 0.258 183 M C 0.557 177.026 176.300 0.281 0.000 1.071 183 M CA 2.470 57.868 55.300 0.163 0.000 1.093 183 M CB -0.323 32.357 32.600 0.134 0.000 1.285 183 M HN 0.580 nan 8.290 nan 0.000 0.420 184 A N -1.839 121.089 122.820 0.180 0.000 2.588 184 A HA 0.449 4.841 4.320 0.119 0.000 0.290 184 A C 0.290 177.916 177.584 0.071 0.000 1.136 184 A CA -0.010 52.106 52.037 0.132 0.000 0.681 184 A CB 0.358 19.430 19.000 0.120 0.000 1.282 184 A HN 0.422 nan 8.150 nan 0.000 0.421 185 T N -2.136 112.442 114.554 0.041 0.000 3.188 185 T HA 0.445 4.867 4.350 0.119 0.000 0.250 185 T C 0.416 175.144 174.700 0.047 0.000 1.077 185 T CA 0.719 62.845 62.100 0.044 0.000 0.967 185 T CB -0.398 68.487 68.868 0.028 0.000 1.006 185 T HN 1.427 nan 8.240 nan 0.000 0.552 186 S N -0.781 114.945 115.700 0.043 0.000 2.536 186 S HA 0.494 5.035 4.470 0.119 0.000 0.271 186 S C 0.779 175.393 174.600 0.022 0.000 1.134 186 S CA -0.659 57.560 58.200 0.032 0.000 0.897 186 S CB 1.739 64.954 63.200 0.026 0.000 1.094 186 S HN -0.026 nan 8.310 nan 0.000 0.473 187 V N 4.013 123.927 119.914 -0.001 0.000 2.358 187 V HA -0.053 4.138 4.120 0.119 0.000 0.246 187 V C 2.795 178.878 176.094 -0.017 0.000 1.047 187 V CA 2.382 64.665 62.300 -0.028 0.000 1.035 187 V CB -1.281 30.493 31.823 -0.081 0.000 0.658 187 V HN 0.937 nan 8.190 nan 0.000 0.452 188 A N 0.014 122.827 122.820 -0.011 0.000 1.883 188 A HA -0.271 4.120 4.320 0.119 0.000 0.217 188 A C 2.014 179.609 177.584 0.019 0.000 1.186 188 A CA 2.127 54.163 52.037 -0.003 0.000 0.624 188 A CB -0.683 18.316 19.000 -0.001 0.000 0.822 188 A HN 0.514 nan 8.150 nan 0.000 0.444 189 D N -0.476 119.942 120.400 0.031 0.000 2.123 189 D HA -0.131 4.580 4.640 0.119 0.000 0.196 189 D C 2.041 178.382 176.300 0.069 0.000 0.992 189 D CA 1.339 55.371 54.000 0.053 0.000 0.833 189 D CB -0.651 40.185 40.800 0.060 0.000 0.954 189 D HN 0.449 nan 8.370 nan 0.000 0.455 190 C N 0.282 119.619 119.300 0.062 0.000 2.413 190 C HA -0.162 4.369 4.460 0.119 0.000 0.276 190 C C 2.711 177.742 174.990 0.068 0.000 1.236 190 C CA 0.761 59.824 59.018 0.075 0.000 1.735 190 C CB -0.888 26.886 27.740 0.057 0.000 2.031 190 C HN 0.359 nan 8.230 nan 0.000 0.474 191 Q N 0.863 120.685 119.800 0.037 0.000 2.096 191 Q HA -0.148 4.264 4.340 0.119 0.000 0.204 191 Q C 2.313 178.332 176.000 0.032 0.000 0.982 191 Q CA 1.757 57.575 55.803 0.024 0.000 0.850 191 Q CB -0.310 28.428 28.738 -0.001 0.000 0.901 191 Q HN 0.586 nan 8.270 nan 0.000 0.422 192 R N -0.752 119.773 120.500 0.042 0.000 2.075 192 R HA -0.062 4.350 4.340 0.119 0.000 0.232 192 R C 2.442 178.788 176.300 0.077 0.000 1.126 192 R CA 1.710 57.839 56.100 0.048 0.000 0.963 192 R CB -0.367 29.965 30.300 0.054 0.000 0.858 192 R HN 0.379 nan 8.270 nan 0.000 0.435 193 M N 0.384 120.056 119.600 0.121 0.000 2.108 193 M HA -0.180 4.371 4.480 0.119 0.000 0.261 193 M C 2.256 178.647 176.300 0.152 0.000 1.066 193 M CA 1.705 57.132 55.300 0.212 0.000 1.107 193 M CB -0.371 32.368 32.600 0.233 0.000 1.356 193 M HN 0.118 nan 8.290 nan 0.000 0.406 194 I N 0.294 120.914 120.570 0.083 0.000 2.090 194 I HA -0.330 3.911 4.170 0.119 0.000 0.236 194 I C 2.019 178.087 176.117 -0.082 0.000 1.064 194 I CA 1.375 62.684 61.300 0.015 0.000 1.324 194 I CB -0.784 37.236 38.000 0.033 0.000 1.044 194 I HN 0.290 nan 8.210 nan 0.000 0.399 195 D N 1.240 121.612 120.400 -0.047 0.000 2.172 195 D HA -0.224 4.487 4.640 0.119 0.000 0.196 195 D C 2.053 178.276 176.300 -0.129 0.000 0.999 195 D CA 1.827 55.785 54.000 -0.069 0.000 0.856 195 D CB -0.200 40.582 40.800 -0.030 0.000 0.934 195 D HN 0.428 nan 8.370 nan 0.000 0.453 196 A N 0.315 123.057 122.820 -0.131 0.000 2.168 196 A HA 0.198 4.590 4.320 0.119 0.000 0.215 196 A C 2.164 179.333 177.584 -0.692 0.000 1.152 196 A CA 1.390 53.319 52.037 -0.181 0.000 0.716 196 A CB -0.103 18.947 19.000 0.083 0.000 0.794 196 A HN 0.241 nan 8.150 nan 0.000 0.465 197 A N 0.022 122.300 122.820 -0.903 0.000 1.911 197 A HA 0.080 4.471 4.320 0.119 0.000 0.212 197 A C 2.028 179.288 177.584 -0.541 0.000 1.189 197 A CA 1.168 52.412 52.037 -1.322 0.000 0.639 197 A CB -0.187 18.321 19.000 -0.819 0.000 0.839 197 A HN 0.435 nan 8.150 nan 0.000 0.449 198 K N 0.261 120.477 120.400 -0.307 0.000 2.025 198 K HA -0.011 4.380 4.320 0.119 0.000 0.207 198 K C 2.326 178.839 176.600 -0.144 0.000 1.049 198 K CA 1.063 57.252 56.287 -0.163 0.000 0.933 198 K CB -0.341 32.097 32.500 -0.104 0.000 0.714 198 K HN 0.398 nan 8.250 nan 0.000 0.438 199 A N 1.893 124.619 122.820 -0.156 0.000 1.842 199 A HA -0.186 4.205 4.320 0.119 0.000 0.217 199 A C 2.419 179.943 177.584 -0.101 0.000 1.206 199 A CA 2.206 54.180 52.037 -0.105 0.000 0.630 199 A CB -1.153 17.794 19.000 -0.089 0.000 0.839 199 A HN 0.349 nan 8.150 nan 0.000 0.447 200 A N -1.061 121.680 122.820 -0.132 0.000 2.186 200 A HA -0.076 4.315 4.320 0.119 0.000 0.219 200 A C 1.137 178.674 177.584 -0.078 0.000 1.159 200 A CA 1.322 53.314 52.037 -0.074 0.000 0.680 200 A CB -0.760 18.238 19.000 -0.003 0.000 0.787 200 A HN 0.964 nan 8.150 nan 0.000 0.467 201 N N -1.091 117.541 118.700 -0.114 0.000 2.708 201 N HA -0.141 4.670 4.740 0.119 0.000 0.255 201 N C -0.791 174.704 175.510 -0.025 0.000 1.046 201 N CA 1.034 54.045 53.050 -0.066 0.000 0.715 201 N CB -0.552 37.915 38.487 -0.034 0.000 0.895 201 N HN 0.430 nan 8.380 nan 0.000 0.545 202 K N 0.579 120.960 120.400 -0.033 0.000 2.261 202 K HA 0.470 4.861 4.320 0.119 0.000 0.242 202 K C 0.058 176.821 176.600 0.272 0.000 1.083 202 K CA -0.628 55.718 56.287 0.099 0.000 0.880 202 K CB 0.680 33.226 32.500 0.077 0.000 1.353 202 K HN 0.057 nan 8.250 nan 0.000 0.486 203 K N 1.260 122.020 120.400 0.599 0.000 2.143 203 K HA 0.362 4.754 4.320 0.119 0.000 0.272 203 K C -0.437 176.450 176.600 0.478 0.000 1.001 203 K CA -0.830 55.718 56.287 0.434 0.000 0.915 203 K CB 0.679 33.370 32.500 0.320 0.000 1.047 203 K HN 0.309 nan 8.250 nan 0.000 0.458 204 L N 3.770 125.211 121.223 0.363 0.000 2.345 204 L HA 0.452 4.864 4.340 0.119 0.000 0.274 204 L C -0.967 176.068 176.870 0.274 0.000 0.999 204 L CA -0.149 54.929 54.840 0.397 0.000 0.849 204 L CB 1.049 43.342 42.059 0.390 0.000 1.220 204 L HN 0.651 nan 8.230 nan 0.000 0.422 205 M N 5.182 124.926 119.600 0.240 0.000 2.321 205 M HA 0.550 5.101 4.480 0.119 0.000 0.315 205 M C -1.325 175.077 176.300 0.171 0.000 1.052 205 M CA -0.674 54.755 55.300 0.216 0.000 0.936 205 M CB 1.477 34.196 32.600 0.199 0.000 1.639 205 M HN 0.377 nan 8.290 nan 0.000 0.433 206 I N 3.116 123.806 120.570 0.200 0.000 2.499 206 I HA 0.268 4.509 4.170 0.119 0.000 0.296 206 I C 1.335 177.479 176.117 0.044 0.000 0.992 206 I CA -0.354 61.004 61.300 0.097 0.000 1.297 206 I CB 0.980 39.039 38.000 0.098 0.000 1.410 206 I HN 0.930 nan 8.210 nan 0.000 0.507 207 G N 5.455 114.229 108.800 -0.042 0.000 3.266 207 G HA2 -0.089 3.943 3.960 0.119 0.000 0.238 207 G HA3 -0.089 3.943 3.960 0.119 0.000 0.238 207 G C -0.106 174.763 174.900 -0.051 0.000 1.076 207 G CA -0.073 45.049 45.100 0.036 0.000 1.804 207 G HN 0.462 nan 8.290 nan 0.000 0.600 208 Y N 0.824 121.140 120.300 0.026 0.000 2.594 208 Y HA 0.126 4.748 4.550 0.119 0.000 0.344 208 Y C 2.093 177.971 175.900 -0.037 0.000 1.185 208 Y CA -0.796 57.189 58.100 -0.192 0.000 1.565 208 Y CB 0.306 38.274 38.460 -0.820 0.000 1.415 208 Y HN 0.473 nan 8.280 nan 0.000 0.488 209 R N -0.876 119.754 120.500 0.217 0.000 2.115 209 R HA -0.126 4.286 4.340 0.119 0.000 0.230 209 R C 1.524 177.905 176.300 0.134 0.000 1.111 209 R CA 1.614 57.843 56.100 0.215 0.000 0.976 209 R CB -1.134 29.195 30.300 0.048 0.000 0.870 209 R HN 0.525 nan 8.270 nan 0.000 0.445 210 C N 1.161 120.556 119.300 0.157 0.000 2.409 210 C HA -0.061 4.471 4.460 0.119 0.000 0.284 210 C C 2.002 176.987 174.990 -0.007 0.000 1.354 210 C CA 0.674 59.782 59.018 0.151 0.000 1.787 210 C CB -1.550 26.428 27.740 0.396 0.000 1.900 210 C HN 0.562 nan 8.230 nan 0.000 0.520 211 H N -2.539 116.354 119.070 -0.296 0.000 2.555 211 H HA -0.041 4.586 4.556 0.119 0.000 0.269 211 H C 0.571 175.284 175.328 -1.025 0.000 0.988 211 H CA 0.797 56.398 56.048 -0.745 0.000 1.178 211 H CB 0.162 29.384 29.762 -0.900 0.000 1.373 211 H HN 0.598 nan 8.280 nan 0.000 0.588 212 Y N -0.504 119.789 120.300 -0.013 0.000 2.707 212 Y HA 0.154 4.778 4.550 0.123 0.000 0.249 212 Y C -0.296 175.561 175.900 -0.072 0.000 1.166 212 Y CA -0.820 57.241 58.100 -0.065 0.000 1.184 212 Y CB 0.407 38.814 38.460 -0.088 0.000 1.240 212 Y HN 0.018 nan 8.280 nan 0.000 0.547 213 D N 0.938 121.335 120.400 -0.006 0.000 2.274 213 D HA 0.240 4.951 4.640 0.119 0.000 0.239 213 D C -1.892 174.398 176.300 -0.017 0.000 1.104 213 D CA -2.116 51.873 54.000 -0.018 0.000 0.840 213 D CB 1.757 42.541 40.800 -0.028 0.000 1.100 213 D HN -0.124 nan 8.370 nan 0.000 0.477 214 P HA -0.263 nan 4.420 nan 0.000 0.214 214 P C 1.514 178.813 177.300 -0.002 0.000 1.172 214 P CA 1.534 64.636 63.100 0.004 0.000 0.925 214 P CB 0.065 31.775 31.700 0.016 0.000 0.793 215 M N -1.524 118.078 119.600 0.004 0.000 2.108 215 M HA -0.173 4.379 4.480 0.119 0.000 0.261 215 M C 1.784 178.093 176.300 0.014 0.000 1.066 215 M CA 1.799 57.104 55.300 0.008 0.000 1.107 215 M CB -2.300 30.304 32.600 0.007 0.000 1.356 215 M HN -0.021 nan 8.290 nan 0.000 0.406 216 N N -0.302 118.404 118.700 0.010 0.000 2.166 216 N HA -0.097 4.714 4.740 0.119 0.000 0.186 216 N C 1.746 177.231 175.510 -0.043 0.000 1.019 216 N CA 0.859 53.926 53.050 0.027 0.000 0.856 216 N CB -0.007 38.494 38.487 0.022 0.000 0.993 216 N HN 0.174 nan 8.380 nan 0.000 0.426 217 R N 0.352 120.810 120.500 -0.069 0.000 2.115 217 R HA 0.098 4.510 4.340 0.119 0.000 0.230 217 R C 1.895 178.173 176.300 -0.037 0.000 1.111 217 R CA 0.867 56.917 56.100 -0.084 0.000 0.976 217 R CB -0.645 29.613 30.300 -0.069 0.000 0.870 217 R HN 0.249 nan 8.270 nan 0.000 0.445 218 A N 0.917 123.730 122.820 -0.012 0.000 1.969 218 A HA -0.010 4.381 4.320 0.119 0.000 0.218 218 A C 2.338 179.928 177.584 0.011 0.000 1.169 218 A CA 1.510 53.548 52.037 0.001 0.000 0.635 218 A CB -0.389 18.615 19.000 0.007 0.000 0.810 218 A HN 0.310 nan 8.150 nan 0.000 0.445 219 A N -0.418 122.418 122.820 0.027 0.000 1.877 219 A HA -0.021 4.370 4.320 0.119 0.000 0.216 219 A C 2.213 179.824 177.584 0.044 0.000 1.186 219 A CA 1.832 53.901 52.037 0.053 0.000 0.620 219 A CB -0.961 18.106 19.000 0.112 0.000 0.822 219 A HN 0.383 nan 8.150 nan 0.000 0.443 220 V N 0.254 120.189 119.914 0.035 0.000 2.343 220 V HA -0.263 3.928 4.120 0.119 0.000 0.247 220 V C 2.540 178.636 176.094 0.003 0.000 1.051 220 V CA 2.392 64.706 62.300 0.023 0.000 1.036 220 V CB -0.670 31.145 31.823 -0.014 0.000 0.654 220 V HN 0.704 nan 8.190 nan 0.000 0.451 221 K N 0.525 120.922 120.400 -0.005 0.000 2.057 221 K HA -0.210 4.181 4.320 0.119 0.000 0.207 221 K C 2.139 178.737 176.600 -0.003 0.000 1.049 221 K CA 1.980 58.264 56.287 -0.005 0.000 0.931 221 K CB -0.251 32.245 32.500 -0.006 0.000 0.714 221 K HN 0.534 nan 8.250 nan 0.000 0.440 222 L N -0.722 120.500 121.223 -0.000 0.000 2.093 222 L HA -0.013 4.398 4.340 0.119 0.000 0.208 222 L C 1.960 178.825 176.870 -0.008 0.000 1.085 222 L CA 1.447 56.285 54.840 -0.003 0.000 0.755 222 L CB -0.483 41.576 42.059 0.000 0.000 0.904 222 L HN 0.093 nan 8.230 nan 0.000 0.435 223 I N -0.499 120.066 120.570 -0.007 0.000 2.202 223 I HA -0.157 4.085 4.170 0.119 0.000 0.242 223 I C 2.639 178.743 176.117 -0.022 0.000 1.091 223 I CA 0.789 62.078 61.300 -0.019 0.000 1.368 223 I CB -0.389 37.596 38.000 -0.024 0.000 1.058 223 I HN 0.262 nan 8.210 nan 0.000 0.410 224 R N 1.122 121.614 120.500 -0.014 0.000 2.152 224 R HA -0.132 4.279 4.340 0.119 0.000 0.232 224 R C 1.485 177.778 176.300 -0.011 0.000 1.117 224 R CA 1.011 57.104 56.100 -0.011 0.000 0.981 224 R CB -0.606 29.692 30.300 -0.002 0.000 0.870 224 R HN 0.524 nan 8.270 nan 0.000 0.451 225 E N 0.480 120.674 120.200 -0.011 0.000 2.494 225 E HA -0.040 4.382 4.350 0.119 0.000 0.193 225 E C -0.093 176.498 176.600 -0.014 0.000 1.074 225 E CA -0.236 56.158 56.400 -0.011 0.000 0.867 225 E CB -0.239 29.456 29.700 -0.009 0.000 0.924 225 E HN 0.175 nan 8.360 nan 0.000 0.502 226 N N 1.135 119.824 118.700 -0.018 0.000 2.725 226 N HA -0.271 4.541 4.740 0.119 0.000 0.249 226 N C 0.491 175.988 175.510 -0.022 0.000 1.103 226 N CA 0.719 53.756 53.050 -0.022 0.000 0.707 226 N CB -0.848 37.627 38.487 -0.019 0.000 1.043 226 N HN 0.284 nan 8.380 nan 0.000 0.553 227 Q N -0.573 119.215 119.800 -0.021 0.000 2.297 227 Q HA 0.003 4.415 4.340 0.119 0.000 0.204 227 Q C 1.434 177.420 176.000 -0.024 0.000 0.962 227 Q CA 1.209 56.998 55.803 -0.022 0.000 0.879 227 Q CB 0.126 28.853 28.738 -0.018 0.000 0.947 227 Q HN 0.647 nan 8.270 nan 0.000 0.462 228 L N -1.172 120.036 121.223 -0.026 0.000 2.554 228 L HA 0.227 4.638 4.340 0.119 0.000 0.225 228 L C 1.151 178.002 176.870 -0.030 0.000 1.104 228 L CA 0.275 55.099 54.840 -0.028 0.000 0.866 228 L CB -0.144 41.895 42.059 -0.032 0.000 1.047 228 L HN 0.268 nan 8.230 nan 0.000 0.468 229 G N 1.207 109.989 108.800 -0.030 0.000 2.499 229 G HA2 -0.317 3.715 3.960 0.119 0.000 0.232 229 G HA3 -0.317 3.715 3.960 0.119 0.000 0.232 229 G C -0.187 174.692 174.900 -0.035 0.000 1.251 229 G CA -0.206 44.876 45.100 -0.029 0.000 0.917 229 G HN 0.179 nan 8.290 nan 0.000 0.580 230 K N 1.081 121.461 120.400 -0.033 0.000 2.315 230 K HA 0.459 4.850 4.320 0.119 0.000 0.291 230 K C 0.849 177.420 176.600 -0.049 0.000 1.074 230 K CA -0.448 55.816 56.287 -0.038 0.000 0.936 230 K CB -0.312 32.170 32.500 -0.030 0.000 1.049 230 K HN 0.448 nan 8.250 nan 0.000 0.471 231 L N 3.662 124.845 121.223 -0.067 0.000 2.540 231 L HA 0.049 4.460 4.340 0.119 0.000 0.276 231 L C 1.291 178.109 176.870 -0.086 0.000 1.212 231 L CA 0.236 55.022 54.840 -0.090 0.000 0.893 231 L CB 0.496 42.475 42.059 -0.132 0.000 1.138 231 L HN 0.973 nan 8.230 nan 0.000 0.491 232 G N 3.077 111.830 108.800 -0.078 0.000 3.040 232 G HA2 0.321 4.353 3.960 0.119 0.000 0.214 232 G HA3 0.321 4.353 3.960 0.119 0.000 0.214 232 G C -0.261 174.607 174.900 -0.052 0.000 1.093 232 G CA -0.003 45.062 45.100 -0.058 0.000 0.931 232 G HN 0.446 nan 8.290 nan 0.000 0.632 233 M N 1.419 120.979 119.600 -0.066 0.000 2.294 233 M HA 0.607 5.159 4.480 0.119 0.000 0.280 233 M C -2.089 174.160 176.300 -0.086 0.000 1.085 233 M CA -0.536 54.739 55.300 -0.042 0.000 0.969 233 M CB 2.214 34.818 32.600 0.007 0.000 1.770 233 M HN -0.166 nan 8.290 nan 0.000 0.485 234 V N 3.350 123.192 119.914 -0.120 0.000 2.604 234 V HA 0.824 5.016 4.120 0.119 0.000 0.305 234 V C -0.546 175.379 176.094 -0.283 0.000 1.043 234 V CA -0.514 61.667 62.300 -0.198 0.000 0.888 234 V CB 2.307 33.966 31.823 -0.273 0.000 0.995 234 V HN 0.864 nan 8.190 nan 0.000 0.429 235 T N 2.928 117.288 114.554 -0.323 0.000 2.840 235 T HA 0.636 5.057 4.350 0.119 0.000 0.287 235 T C -0.200 174.319 174.700 -0.303 0.000 0.991 235 T CA -0.532 61.249 62.100 -0.532 0.000 0.964 235 T CB 1.499 70.085 68.868 -0.470 0.000 0.954 235 T HN 0.926 nan 8.240 nan 0.000 0.438 236 T N 0.355 114.714 114.554 -0.325 0.000 2.893 236 T HA 0.760 5.181 4.350 0.119 0.000 0.291 236 T C -1.571 173.070 174.700 -0.098 0.000 1.028 236 T CA -0.856 61.193 62.100 -0.085 0.000 0.995 236 T CB 2.171 70.955 68.868 -0.139 0.000 1.051 236 T HN 0.356 nan 8.240 nan 0.000 0.470 237 D N 1.936 122.373 120.400 0.062 0.000 2.990 237 D HA 0.376 5.088 4.640 0.119 0.000 0.227 237 D C -1.103 175.239 176.300 0.070 0.000 1.249 237 D CA -0.553 53.450 54.000 0.006 0.000 0.891 237 D CB 2.112 42.893 40.800 -0.031 0.000 1.647 237 D HN 0.574 nan 8.370 nan 0.000 0.530 238 N N 0.801 119.546 118.700 0.075 0.000 2.310 238 N HA 0.532 5.344 4.740 0.119 0.000 0.292 238 N C -1.232 174.294 175.510 0.026 0.000 1.049 238 N CA -0.507 52.580 53.050 0.061 0.000 0.849 238 N CB 2.366 40.951 38.487 0.164 0.000 1.532 238 N HN 0.217 nan 8.380 nan 0.000 0.479 239 S N 0.764 116.463 115.700 -0.003 0.000 2.567 239 S HA 0.545 5.086 4.470 0.119 0.000 0.270 239 S C -1.883 172.729 174.600 0.020 0.000 1.152 239 S CA -0.800 57.406 58.200 0.010 0.000 0.835 239 S CB 2.769 65.975 63.200 0.009 0.000 1.115 239 S HN 0.517 nan 8.310 nan 0.000 0.459 240 D N 0.774 121.217 120.400 0.072 0.000 2.721 240 D HA 0.156 4.867 4.640 0.119 0.000 0.221 240 D C -1.213 175.171 176.300 0.140 0.000 1.208 240 D CA -0.331 53.716 54.000 0.078 0.000 0.755 240 D CB 1.948 42.781 40.800 0.055 0.000 1.732 240 D HN 0.323 nan 8.370 nan 0.000 0.490 241 V N 3.220 123.193 119.914 0.098 0.000 2.434 241 V HA -0.008 4.183 4.120 0.119 0.000 0.281 241 V C 1.040 177.178 176.094 0.075 0.000 1.005 241 V CA 0.192 62.554 62.300 0.104 0.000 1.089 241 V CB 0.280 32.142 31.823 0.065 0.000 0.978 241 V HN 0.531 nan 8.190 nan 0.000 0.474 242 M N 5.651 125.304 119.600 0.088 0.000 2.356 242 M HA 0.135 4.686 4.480 0.119 0.000 0.348 242 M C -0.178 176.065 176.300 -0.095 0.000 1.595 242 M CA 0.501 55.761 55.300 -0.065 0.000 1.095 242 M CB 0.060 32.559 32.600 -0.168 0.000 1.963 242 M HN 0.619 nan 8.290 nan 0.000 0.459 243 D N 4.332 124.668 120.400 -0.108 0.000 2.460 243 D HA 0.126 4.838 4.640 0.119 0.000 0.232 243 D C 0.760 176.984 176.300 -0.128 0.000 1.079 243 D CA -0.153 53.791 54.000 -0.094 0.000 0.864 243 D CB 0.932 41.700 40.800 -0.052 0.000 1.048 243 D HN 0.781 nan 8.370 nan 0.000 0.523 244 Q N 2.763 122.473 119.800 -0.149 0.000 2.291 244 Q HA -0.147 4.265 4.340 0.119 0.000 0.206 244 Q C 0.298 176.235 176.000 -0.104 0.000 0.976 244 Q CA 1.107 56.817 55.803 -0.156 0.000 0.875 244 Q CB -0.374 28.263 28.738 -0.169 0.000 0.927 244 Q HN 0.510 nan 8.270 nan 0.000 0.450 245 N N 1.137 119.790 118.700 -0.078 0.000 2.515 245 N HA -0.046 4.765 4.740 0.119 0.000 0.185 245 N C -0.227 175.261 175.510 -0.037 0.000 1.109 245 N CA -0.005 53.015 53.050 -0.050 0.000 0.903 245 N CB 0.168 38.632 38.487 -0.038 0.000 0.969 245 N HN 0.202 nan 8.380 nan 0.000 0.450 246 D N 1.075 121.446 120.400 -0.048 0.000 2.317 246 D HA 0.066 4.778 4.640 0.119 0.000 0.252 246 D C -1.576 174.711 176.300 -0.023 0.000 1.174 246 D CA -2.368 51.614 54.000 -0.029 0.000 0.866 246 D CB 1.403 42.180 40.800 -0.038 0.000 1.127 246 D HN 0.006 nan 8.370 nan 0.000 0.467 247 P HA -0.149 nan 4.420 nan 0.000 0.216 247 P C 0.959 178.303 177.300 0.074 0.000 1.150 247 P CA 1.304 64.428 63.100 0.041 0.000 0.843 247 P CB 0.123 31.855 31.700 0.054 0.000 0.787 248 A N -0.292 122.568 122.820 0.068 0.000 1.969 248 A HA -0.186 4.205 4.320 0.119 0.000 0.218 248 A C 2.212 179.698 177.584 -0.163 0.000 1.169 248 A CA 1.369 53.468 52.037 0.103 0.000 0.635 248 A CB -1.025 18.039 19.000 0.107 0.000 0.810 248 A HN 0.098 nan 8.150 nan 0.000 0.445 249 Q N -0.395 119.286 119.800 -0.199 0.000 2.389 249 Q HA -0.040 4.372 4.340 0.119 0.000 0.204 249 Q C 1.858 177.633 176.000 -0.374 0.000 0.944 249 Q CA 0.840 56.431 55.803 -0.355 0.000 0.908 249 Q CB -0.234 28.354 28.738 -0.251 0.000 1.002 249 Q HN 0.812 nan 8.270 nan 0.000 0.493 250 Q N -0.301 119.371 119.800 -0.213 0.000 2.167 250 Q HA -0.113 4.298 4.340 0.119 0.000 0.202 250 Q C 1.728 177.686 176.000 -0.070 0.000 0.970 250 Q CA 1.173 56.904 55.803 -0.121 0.000 0.855 250 Q CB -0.085 28.640 28.738 -0.022 0.000 0.911 250 Q HN 0.610 nan 8.270 nan 0.000 0.438 251 W N -0.280 120.985 121.300 -0.058 0.000 2.863 251 W HA 0.148 4.878 4.660 0.117 0.000 0.258 251 W C 0.938 177.428 176.519 -0.049 0.000 1.298 251 W CA -0.167 57.145 57.345 -0.055 0.000 1.451 251 W CB -0.252 29.173 29.460 -0.059 0.000 1.107 251 W HN -0.002 nan 8.180 nan 0.000 0.641 252 R N 0.981 121.076 120.500 -0.675 0.000 2.193 252 R HA 0.053 4.465 4.340 0.119 0.000 0.213 252 R C 2.208 178.361 176.300 -0.245 0.000 1.055 252 R CA 0.779 56.512 56.100 -0.613 0.000 0.995 252 R CB -0.208 29.619 30.300 -0.788 0.000 0.893 252 R HN 0.269 nan 8.270 nan 0.000 0.459 253 L N 0.332 121.421 121.223 -0.224 0.000 2.418 253 L HA 0.021 4.432 4.340 0.119 0.000 0.218 253 L C 0.613 177.451 176.870 -0.053 0.000 1.125 253 L CA 0.451 55.201 54.840 -0.150 0.000 0.835 253 L CB -0.075 41.871 42.059 -0.190 0.000 0.953 253 L HN -0.045 nan 8.230 nan 0.000 0.454 254 R N 1.275 121.770 120.500 -0.009 0.000 2.202 254 R HA 0.113 4.524 4.340 0.119 0.000 0.334 254 R C 1.077 177.413 176.300 0.059 0.000 1.036 254 R CA -0.144 55.975 56.100 0.032 0.000 0.878 254 R CB 0.935 31.274 30.300 0.064 0.000 1.067 254 R HN 0.323 nan 8.270 nan 0.000 0.457 255 R N 1.417 121.937 120.500 0.033 0.000 2.285 255 R HA -0.063 4.349 4.340 0.119 0.000 0.213 255 R C 1.149 177.470 176.300 0.035 0.000 1.068 255 R CA 1.000 57.118 56.100 0.030 0.000 1.004 255 R CB 0.097 30.392 30.300 -0.008 0.000 0.873 255 R HN 0.557 nan 8.270 nan 0.000 0.467 256 E N 1.089 121.310 120.200 0.035 0.000 2.170 256 E HA -0.022 4.399 4.350 0.119 0.000 0.191 256 E C 1.755 178.375 176.600 0.032 0.000 0.981 256 E CA 0.515 56.929 56.400 0.024 0.000 0.830 256 E CB 0.180 29.888 29.700 0.013 0.000 0.775 256 E HN 0.419 nan 8.360 nan 0.000 0.470 257 L N -0.326 120.940 121.223 0.071 0.000 2.253 257 L HA 0.111 4.522 4.340 0.119 0.000 0.205 257 L C 2.392 179.366 176.870 0.174 0.000 1.078 257 L CA 0.755 55.642 54.840 0.078 0.000 0.805 257 L CB -0.042 42.106 42.059 0.150 0.000 0.963 257 L HN 0.095 nan 8.230 nan 0.000 0.459 258 A N -0.593 122.395 122.820 0.280 0.000 1.935 258 A HA 0.225 4.617 4.320 0.119 0.000 0.214 258 A C 1.873 179.565 177.584 0.180 0.000 1.178 258 A CA 1.092 53.331 52.037 0.336 0.000 0.640 258 A CB -0.450 18.680 19.000 0.217 0.000 0.825 258 A HN 0.466 nan 8.150 nan 0.000 0.447 259 G N -2.691 106.178 108.800 0.115 0.000 2.179 259 G HA2 0.272 4.303 3.960 0.119 0.000 0.260 259 G HA3 0.272 4.303 3.960 0.119 0.000 0.260 259 G C 0.929 175.891 174.900 0.105 0.000 0.977 259 G CA 0.631 45.782 45.100 0.086 0.000 0.641 259 G HN 2.175 nan 8.290 nan 0.000 0.533 260 G N -2.385 106.481 108.800 0.110 0.000 2.316 260 G HA2 0.662 4.693 3.960 0.119 0.000 0.296 260 G HA3 0.662 4.693 3.960 0.119 0.000 0.296 260 G C 0.361 175.363 174.900 0.171 0.000 1.399 260 G CA 0.806 45.976 45.100 0.117 0.000 0.833 260 G HN 1.460 nan 8.290 nan 0.000 0.565 261 G N -0.786 108.132 108.800 0.197 0.000 3.329 261 G HA2 0.453 4.485 3.960 0.119 0.000 0.180 261 G HA3 0.453 4.485 3.960 0.119 0.000 0.180 261 G C 1.672 176.659 174.900 0.144 0.000 1.640 261 G CA 1.467 46.749 45.100 0.304 0.000 1.018 261 G HN 1.518 nan 8.290 nan 0.000 0.581 262 S N -0.752 114.810 115.700 -0.231 0.000 2.393 262 S HA -0.224 4.317 4.470 0.119 0.000 0.235 262 S C 2.446 176.887 174.600 -0.265 0.000 1.061 262 S CA 2.227 59.966 58.200 -0.769 0.000 1.129 262 S CB -0.517 62.361 63.200 -0.537 0.000 1.011 262 S HN 0.423 nan 8.310 nan 0.000 0.436 263 L N 1.434 122.608 121.223 -0.082 0.000 1.994 263 L HA 0.012 4.423 4.340 0.119 0.000 0.208 263 L C 2.346 179.144 176.870 -0.121 0.000 1.071 263 L CA 2.060 56.820 54.840 -0.133 0.000 0.745 263 L CB -0.762 41.123 42.059 -0.290 0.000 0.892 263 L HN 0.334 nan 8.230 nan 0.000 0.431 264 M N -0.862 118.730 119.600 -0.014 0.000 2.202 264 M HA -0.206 4.346 4.480 0.119 0.000 0.262 264 M C 1.877 178.197 176.300 0.035 0.000 1.063 264 M CA 1.803 57.116 55.300 0.022 0.000 1.097 264 M CB -1.144 31.538 32.600 0.137 0.000 1.382 264 M HN 0.446 nan 8.290 nan 0.000 0.413 265 D N -0.198 120.236 120.400 0.057 0.000 2.269 265 D HA 0.019 4.730 4.640 0.119 0.000 0.220 265 D C 1.760 178.141 176.300 0.134 0.000 0.962 265 D CA 0.889 54.951 54.000 0.103 0.000 0.884 265 D CB 0.417 41.321 40.800 0.174 0.000 1.023 265 D HN 0.455 nan 8.370 nan 0.000 0.484 266 I N -4.368 116.278 120.570 0.128 0.000 4.607 266 I HA 0.461 4.702 4.170 0.119 0.000 0.324 266 I C 2.032 178.354 176.117 0.342 0.000 1.279 266 I CA 0.059 61.560 61.300 0.334 0.000 1.286 266 I CB 0.017 38.145 38.000 0.213 0.000 1.265 266 I HN -0.033 nan 8.210 nan 0.000 0.446 267 G N 2.378 111.280 108.800 0.169 0.000 2.448 267 G HA2 -0.202 3.829 3.960 0.119 0.000 0.219 267 G HA3 -0.202 3.829 3.960 0.119 0.000 0.219 267 G C 1.606 176.575 174.900 0.116 0.000 1.127 267 G CA 0.952 46.209 45.100 0.262 0.000 0.766 267 G HN 0.506 nan 8.290 nan 0.000 0.552 268 I N -0.851 119.701 120.570 -0.031 0.000 2.423 268 I HA -0.200 4.041 4.170 0.119 0.000 0.254 268 I C 2.251 178.346 176.117 -0.037 0.000 1.151 268 I CA 1.079 62.307 61.300 -0.121 0.000 1.421 268 I CB 0.021 37.919 38.000 -0.170 0.000 1.079 268 I HN 0.253 nan 8.210 nan 0.000 0.431 269 Y N 0.716 121.122 120.300 0.176 0.000 2.133 269 Y HA -0.112 4.509 4.550 0.118 0.000 0.287 269 Y C 2.622 178.685 175.900 0.272 0.000 1.134 269 Y CA 1.702 59.965 58.100 0.273 0.000 1.133 269 Y CB -1.231 37.406 38.460 0.294 0.000 0.987 269 Y HN 0.171 nan 8.280 nan 0.000 0.502 270 G N -0.067 109.008 108.800 0.458 0.000 2.446 270 G HA2 -0.274 3.758 3.960 0.119 0.000 0.217 270 G HA3 -0.274 3.758 3.960 0.119 0.000 0.217 270 G C 1.669 176.600 174.900 0.051 0.000 1.168 270 G CA 1.164 46.388 45.100 0.207 0.000 0.771 270 G HN 0.337 nan 8.290 nan 0.000 0.551 271 L N 1.099 122.424 121.223 0.170 0.000 2.017 271 L HA -0.046 4.366 4.340 0.119 0.000 0.208 271 L C 2.250 179.072 176.870 -0.080 0.000 1.073 271 L CA 2.459 57.309 54.840 0.017 0.000 0.745 271 L CB -0.782 41.143 42.059 -0.223 0.000 0.894 271 L HN 0.266 nan 8.230 nan 0.000 0.432 272 N N -0.218 118.432 118.700 -0.083 0.000 2.080 272 N HA -0.156 4.655 4.740 0.119 0.000 0.189 272 N C 1.827 177.100 175.510 -0.394 0.000 1.036 272 N CA 1.550 54.532 53.050 -0.112 0.000 0.846 272 N CB -0.398 38.090 38.487 0.002 0.000 1.015 272 N HN 0.524 nan 8.380 nan 0.000 0.423 273 G N 0.278 108.761 108.800 -0.529 0.000 2.545 273 G HA2 -0.287 3.744 3.960 0.119 0.000 0.217 273 G HA3 -0.287 3.744 3.960 0.119 0.000 0.217 273 G C 1.488 175.767 174.900 -1.035 0.000 1.218 273 G CA 1.840 46.236 45.100 -1.173 0.000 0.787 273 G HN 0.384 nan 8.290 nan 0.000 0.571 274 T N 0.563 114.706 114.554 -0.686 0.000 2.714 274 T HA -0.186 4.235 4.350 0.119 0.000 0.268 274 T C 2.452 176.899 174.700 -0.421 0.000 1.036 274 T CA 1.642 63.452 62.100 -0.483 0.000 1.148 274 T CB -0.179 68.557 68.868 -0.220 0.000 0.856 274 T HN 0.324 nan 8.240 nan 0.000 0.462 275 R N 0.025 120.333 120.500 -0.321 0.000 2.073 275 R HA -0.048 4.363 4.340 0.119 0.000 0.229 275 R C 2.495 178.551 176.300 -0.407 0.000 1.120 275 R CA 1.618 57.599 56.100 -0.197 0.000 0.967 275 R CB -0.356 29.955 30.300 0.019 0.000 0.862 275 R HN 0.678 nan 8.270 nan 0.000 0.436 276 Y N -0.697 119.496 120.300 -0.178 0.000 2.420 276 Y HA 0.153 4.775 4.550 0.120 0.000 0.292 276 Y C 1.722 177.478 175.900 -0.241 0.000 1.119 276 Y CA 0.081 58.071 58.100 -0.183 0.000 1.229 276 Y CB -0.783 37.688 38.460 0.018 0.000 1.026 276 Y HN -0.121 nan 8.280 nan 0.000 0.554 277 L N 0.084 121.260 121.223 -0.079 0.000 2.005 277 L HA -0.154 4.257 4.340 0.119 0.000 0.207 277 L C 2.510 179.261 176.870 -0.197 0.000 1.072 277 L CA 1.350 56.157 54.840 -0.055 0.000 0.744 277 L CB -0.597 41.362 42.059 -0.165 0.000 0.895 277 L HN 0.261 nan 8.230 nan 0.000 0.433 278 L N -0.366 120.643 121.223 -0.356 0.000 2.093 278 L HA -0.043 4.369 4.340 0.119 0.000 0.208 278 L C 1.268 177.902 176.870 -0.393 0.000 1.085 278 L CA 0.883 55.476 54.840 -0.412 0.000 0.755 278 L CB -0.766 40.900 42.059 -0.655 0.000 0.904 278 L HN 0.585 nan 8.230 nan 0.000 0.435 279 G N 1.356 109.795 108.800 -0.602 0.000 2.289 279 G HA2 -0.237 3.794 3.960 0.119 0.000 0.280 279 G HA3 -0.237 3.794 3.960 0.119 0.000 0.280 279 G C -0.131 174.346 174.900 -0.705 0.000 1.089 279 G CA 0.537 45.090 45.100 -0.911 0.000 0.939 279 G HN 0.607 nan 8.290 nan 0.000 0.499 280 E N -1.506 118.312 120.200 -0.638 0.000 2.392 280 E HA 0.561 4.982 4.350 0.119 0.000 0.281 280 E C -1.181 175.569 176.600 0.250 0.000 1.088 280 E CA -1.276 55.126 56.400 0.002 0.000 0.850 280 E CB 0.893 30.645 29.700 0.085 0.000 1.267 280 E HN 0.001 nan 8.360 nan 0.000 0.438 281 E N 1.154 121.528 120.200 0.291 0.000 2.277 281 E HA 0.368 4.789 4.350 0.119 0.000 0.274 281 E C -2.280 174.175 176.600 -0.242 0.000 1.022 281 E CA -2.240 54.237 56.400 0.129 0.000 0.853 281 E CB 0.878 30.651 29.700 0.121 0.000 1.086 281 E HN 0.318 nan 8.360 nan 0.000 0.397 282 P HA 0.132 nan 4.420 nan 0.000 0.271 282 P C 0.676 177.594 177.300 -0.637 0.000 1.218 282 P CA 0.109 62.541 63.100 -1.114 0.000 0.780 282 P CB 0.450 31.589 31.700 -0.935 0.000 0.901 283 I N -1.528 118.738 120.570 -0.507 0.000 4.070 283 I HA 0.415 4.656 4.170 0.119 0.000 0.328 283 I C 0.361 176.292 176.117 -0.310 0.000 1.298 283 I CA 0.208 61.293 61.300 -0.357 0.000 1.173 283 I CB 0.381 38.251 38.000 -0.216 0.000 1.051 283 I HN 0.257 nan 8.210 nan 0.000 0.409 284 E N 1.674 121.689 120.200 -0.308 0.000 2.375 284 E HA 0.575 4.997 4.350 0.119 0.000 0.280 284 E C -1.533 174.955 176.600 -0.186 0.000 0.972 284 E CA -0.804 55.472 56.400 -0.206 0.000 0.782 284 E CB 2.984 32.605 29.700 -0.132 0.000 1.229 284 E HN 0.118 nan 8.360 nan 0.000 0.439 285 V N 0.241 120.083 119.914 -0.120 0.000 3.012 285 V HA 0.786 4.978 4.120 0.119 0.000 0.307 285 V C -1.278 174.817 176.094 0.002 0.000 1.166 285 V CA -0.836 61.429 62.300 -0.057 0.000 0.974 285 V CB 1.970 33.747 31.823 -0.078 0.000 1.040 285 V HN 0.787 nan 8.190 nan 0.000 0.428 286 R N 1.780 122.312 120.500 0.053 0.000 2.795 286 R HA 0.994 5.405 4.340 0.119 0.000 0.275 286 R C -0.754 175.632 176.300 0.143 0.000 0.981 286 R CA -0.277 55.870 56.100 0.080 0.000 0.917 286 R CB 2.386 32.722 30.300 0.060 0.000 1.202 286 R HN 1.462 nan 8.270 nan 0.000 0.469 287 A N 1.120 124.038 122.820 0.163 0.000 2.597 287 A HA 0.565 4.957 4.320 0.119 0.000 0.292 287 A C -2.301 175.443 177.584 0.268 0.000 1.057 287 A CA -0.566 51.609 52.037 0.230 0.000 0.674 287 A CB 1.520 20.664 19.000 0.239 0.000 1.278 287 A HN 0.647 nan 8.150 nan 0.000 0.416 288 Y N -0.032 120.346 120.300 0.130 0.000 2.534 288 Y HA 0.767 5.388 4.550 0.119 0.000 0.345 288 Y C -0.319 175.664 175.900 0.138 0.000 1.031 288 Y CA 0.062 58.229 58.100 0.112 0.000 1.022 288 Y CB 2.252 40.757 38.460 0.075 0.000 1.292 288 Y HN 1.090 nan 8.280 nan 0.000 0.459 289 T N 4.634 118.764 114.554 -0.707 0.000 2.909 289 T HA 0.609 5.030 4.350 0.119 0.000 0.299 289 T C -2.501 171.797 174.700 -0.670 0.000 1.073 289 T CA -0.342 61.478 62.100 -0.466 0.000 0.999 289 T CB 0.996 69.761 68.868 -0.170 0.000 1.098 289 T HN 0.614 nan 8.240 nan 0.000 0.477 290 Y N 1.598 121.643 120.300 -0.425 0.000 2.521 290 Y HA 0.618 5.240 4.550 0.119 0.000 0.332 290 Y C -1.411 174.393 175.900 -0.160 0.000 1.121 290 Y CA -0.507 57.439 58.100 -0.255 0.000 1.037 290 Y CB 1.952 40.355 38.460 -0.095 0.000 1.330 290 Y HN 0.709 nan 8.280 nan 0.000 0.452 291 S N 3.826 118.886 115.700 -1.067 0.000 2.536 291 S HA 0.196 4.737 4.470 0.119 0.000 0.271 291 S C -1.890 172.196 174.600 -0.856 0.000 1.134 291 S CA -0.915 56.826 58.200 -0.765 0.000 0.897 291 S CB 1.616 64.585 63.200 -0.386 0.000 1.094 291 S HN 0.702 nan 8.310 nan 0.000 0.473 292 D N 2.850 123.028 120.400 -0.370 0.000 2.412 292 D HA 0.140 4.852 4.640 0.119 0.000 0.257 292 D C -1.397 174.879 176.300 -0.041 0.000 1.217 292 D CA -1.497 52.438 54.000 -0.109 0.000 0.897 292 D CB 0.948 41.804 40.800 0.093 0.000 1.132 292 D HN 0.080 nan 8.370 nan 0.000 0.493 293 P HA -0.053 nan 4.420 nan 0.000 0.228 293 P C 0.421 177.729 177.300 0.013 0.000 1.151 293 P CA 0.622 63.715 63.100 -0.012 0.000 0.770 293 P CB 0.340 32.048 31.700 0.013 0.000 0.786 294 N N -0.843 117.873 118.700 0.028 0.000 2.236 294 N HA -0.011 4.801 4.740 0.119 0.000 0.196 294 N C 0.167 175.680 175.510 0.005 0.000 1.114 294 N CA 0.288 53.350 53.050 0.019 0.000 0.859 294 N CB 0.099 38.604 38.487 0.029 0.000 0.982 294 N HN 0.144 nan 8.380 nan 0.000 0.493 295 D N 1.740 122.152 120.400 0.020 0.000 2.316 295 D HA -0.008 4.704 4.640 0.119 0.000 0.245 295 D C 1.174 177.395 176.300 -0.131 0.000 1.171 295 D CA -0.090 53.889 54.000 -0.035 0.000 0.856 295 D CB 1.224 42.062 40.800 0.064 0.000 1.090 295 D HN 0.300 nan 8.370 nan 0.000 0.476 296 E N 3.530 123.632 120.200 -0.163 0.000 2.333 296 E HA -0.192 4.229 4.350 0.119 0.000 0.198 296 E C 1.196 177.625 176.600 -0.284 0.000 1.007 296 E CA 0.628 56.925 56.400 -0.172 0.000 0.845 296 E CB 0.098 29.715 29.700 -0.138 0.000 0.766 296 E HN 0.387 nan 8.360 nan 0.000 0.507 297 R N -0.117 120.071 120.500 -0.520 0.000 2.090 297 R HA -0.011 4.400 4.340 0.119 0.000 0.228 297 R C 0.389 176.233 176.300 -0.759 0.000 1.110 297 R CA 1.081 56.703 56.100 -0.797 0.000 0.973 297 R CB -0.019 29.482 30.300 -1.333 0.000 0.869 297 R HN 0.206 nan 8.270 nan 0.000 0.440 298 F N -0.367 119.543 119.950 -0.067 0.000 2.942 298 F HA 0.206 4.804 4.527 0.118 0.000 0.324 298 F C 1.082 176.842 175.800 -0.066 0.000 1.265 298 F CA -0.611 57.355 58.000 -0.055 0.000 1.255 298 F CB 0.309 39.281 39.000 -0.048 0.000 1.048 298 F HN -0.279 nan 8.300 nan 0.000 0.512 299 V N -0.371 119.548 119.914 0.008 0.000 2.591 299 V HA -0.132 4.060 4.120 0.119 0.000 0.249 299 V C 1.665 177.761 176.094 0.002 0.000 1.053 299 V CA 1.843 64.140 62.300 -0.005 0.000 1.068 299 V CB -0.191 31.610 31.823 -0.037 0.000 0.689 299 V HN 0.456 nan 8.190 nan 0.000 0.462 300 E N -0.591 119.614 120.200 0.008 0.000 2.421 300 E HA 0.168 4.590 4.350 0.119 0.000 0.209 300 E C 0.222 176.829 176.600 0.011 0.000 0.871 300 E CA 0.177 56.577 56.400 -0.000 0.000 1.064 300 E CB 1.422 31.117 29.700 -0.008 0.000 1.075 300 E HN 0.539 nan 8.360 nan 0.000 0.513 301 V N 0.309 120.265 119.914 0.071 0.000 2.815 301 V HA 0.363 4.555 4.120 0.119 0.000 0.314 301 V C -0.194 175.995 176.094 0.159 0.000 1.064 301 V CA -1.252 61.109 62.300 0.102 0.000 0.952 301 V CB 1.883 33.806 31.823 0.166 0.000 1.020 301 V HN 0.065 nan 8.190 nan 0.000 0.439 302 E N 1.819 122.063 120.200 0.073 0.000 2.373 302 E HA 0.051 4.473 4.350 0.119 0.000 0.267 302 E C -0.172 176.391 176.600 -0.061 0.000 1.032 302 E CA 0.204 56.593 56.400 -0.018 0.000 0.889 302 E CB 1.718 31.404 29.700 -0.024 0.000 0.984 302 E HN 0.878 nan 8.360 nan 0.000 0.425 303 D N 3.592 123.732 120.400 -0.433 0.000 2.214 303 D HA -0.031 4.681 4.640 0.119 0.000 0.217 303 D C -0.116 175.944 176.300 -0.399 0.000 0.973 303 D CA 0.882 54.386 54.000 -0.826 0.000 0.880 303 D CB 0.431 40.150 40.800 -1.802 0.000 1.031 303 D HN 0.414 nan 8.370 nan 0.000 0.468 304 R N -0.183 120.146 120.500 -0.285 0.000 2.561 304 R HA 0.628 5.040 4.340 0.119 0.000 0.297 304 R C -1.099 175.177 176.300 -0.041 0.000 0.969 304 R CA -0.654 55.374 56.100 -0.120 0.000 0.879 304 R CB 2.549 32.817 30.300 -0.054 0.000 1.178 304 R HN 0.196 nan 8.270 nan 0.000 0.445 305 I N 3.549 124.147 120.570 0.046 0.000 2.656 305 I HA 0.478 4.720 4.170 0.119 0.000 0.292 305 I C -1.504 174.747 176.117 0.224 0.000 1.144 305 I CA -0.806 60.574 61.300 0.132 0.000 1.038 305 I CB 1.736 39.845 38.000 0.182 0.000 1.244 305 I HN 0.595 nan 8.210 nan 0.000 0.420 306 I N 6.831 127.525 120.570 0.207 0.000 2.433 306 I HA 0.458 4.699 4.170 0.119 0.000 0.292 306 I C -1.492 174.760 176.117 0.225 0.000 1.001 306 I CA -0.447 60.907 61.300 0.089 0.000 1.119 306 I CB 1.587 39.622 38.000 0.057 0.000 1.289 306 I HN 0.633 nan 8.210 nan 0.000 0.438 307 W N 6.112 127.440 121.300 0.047 0.000 2.883 307 W HA 0.613 5.344 4.660 0.118 0.000 0.335 307 W C -1.378 175.167 176.519 0.043 0.000 1.083 307 W CA -0.777 56.587 57.345 0.031 0.000 1.233 307 W CB 0.781 30.231 29.460 -0.016 0.000 1.412 307 W HN 0.325 nan 8.180 nan 0.000 0.490 308 Q N 4.793 124.702 119.800 0.182 0.000 2.316 308 Q HA 0.576 4.988 4.340 0.119 0.000 0.264 308 Q C -1.376 174.712 176.000 0.146 0.000 0.987 308 Q CA -0.456 55.417 55.803 0.118 0.000 0.852 308 Q CB 1.767 30.546 28.738 0.069 0.000 1.287 308 Q HN 0.927 nan 8.270 nan 0.000 0.448 309 M N 2.874 122.565 119.600 0.151 0.000 2.518 309 M HA 0.534 5.085 4.480 0.119 0.000 0.300 309 M C -0.562 175.779 176.300 0.069 0.000 1.175 309 M CA -0.779 54.559 55.300 0.063 0.000 0.890 309 M CB 3.138 35.765 32.600 0.045 0.000 1.710 309 M HN 0.488 nan 8.290 nan 0.000 0.453 310 R N 1.202 121.647 120.500 -0.091 0.000 2.637 310 R HA 0.765 5.177 4.340 0.119 0.000 0.291 310 R C -1.870 174.320 176.300 -0.185 0.000 0.963 310 R CA -0.283 55.817 56.100 -0.001 0.000 0.901 310 R CB 1.371 31.658 30.300 -0.022 0.000 1.160 310 R HN 0.516 nan 8.270 nan 0.000 0.457 311 F N 1.593 121.508 119.950 -0.058 0.000 2.541 311 F HA 0.424 5.022 4.527 0.119 0.000 0.331 311 F C 1.408 177.175 175.800 -0.055 0.000 1.057 311 F CA -1.081 56.879 58.000 -0.067 0.000 0.975 311 F CB 1.130 40.085 39.000 -0.075 0.000 1.246 311 F HN 0.515 nan 8.300 nan 0.000 0.484 312 R N 0.850 121.417 120.500 0.112 0.000 2.081 312 R HA -0.144 4.267 4.340 0.119 0.000 0.235 312 R C 2.095 178.432 176.300 0.062 0.000 1.131 312 R CA 2.152 58.284 56.100 0.054 0.000 0.960 312 R CB -0.954 29.370 30.300 0.040 0.000 0.856 312 R HN 0.695 nan 8.270 nan 0.000 0.436 313 S N -1.607 114.142 115.700 0.082 0.000 2.469 313 S HA 0.036 4.577 4.470 0.119 0.000 0.238 313 S C 1.513 176.131 174.600 0.030 0.000 0.998 313 S CA 1.208 59.431 58.200 0.038 0.000 0.957 313 S CB -0.234 62.971 63.200 0.008 0.000 0.764 313 S HN 0.682 nan 8.310 nan 0.000 0.514 314 G N 0.234 109.069 108.800 0.058 0.000 2.231 314 G HA2 0.011 4.042 3.960 0.119 0.000 0.206 314 G HA3 0.011 4.042 3.960 0.119 0.000 0.206 314 G C 0.262 175.190 174.900 0.046 0.000 0.996 314 G CA -0.071 45.054 45.100 0.041 0.000 0.645 314 G HN 1.278 nan 8.290 nan 0.000 0.498 315 A N 0.289 123.133 122.820 0.041 0.000 2.425 315 A HA 0.720 5.111 4.320 0.119 0.000 0.242 315 A C 0.441 178.083 177.584 0.097 0.000 1.077 315 A CA 0.555 52.586 52.037 -0.011 0.000 0.781 315 A CB 0.289 19.186 19.000 -0.171 0.000 1.020 315 A HN 0.969 nan 8.150 nan 0.000 0.494 316 L N 0.718 121.974 121.223 0.055 0.000 2.283 316 L HA 0.773 5.185 4.340 0.119 0.000 0.259 316 L C 0.221 177.145 176.870 0.090 0.000 1.027 316 L CA -0.569 54.350 54.840 0.132 0.000 0.828 316 L CB 2.394 44.501 42.059 0.079 0.000 1.380 316 L HN 0.927 nan 8.230 nan 0.000 0.425 317 S N -0.950 114.842 115.700 0.153 0.000 2.547 317 S HA 0.682 5.223 4.470 0.119 0.000 0.270 317 S C -1.421 173.242 174.600 0.106 0.000 1.150 317 S CA -0.886 57.364 58.200 0.083 0.000 0.850 317 S CB 1.823 65.064 63.200 0.068 0.000 1.118 317 S HN 0.840 nan 8.310 nan 0.000 0.461 318 H N -1.139 117.853 119.070 -0.129 0.000 3.017 318 H HA 0.822 5.449 4.556 0.120 0.000 0.340 318 H C -0.320 174.777 175.328 -0.385 0.000 1.014 318 H CA -0.713 55.194 56.048 -0.234 0.000 1.341 318 H CB 1.141 30.807 29.762 -0.161 0.000 1.739 318 H HN 1.012 nan 8.280 nan 0.000 0.506 319 G N 1.094 109.411 108.800 -0.804 0.000 2.694 319 G HA2 0.815 4.846 3.960 0.119 0.000 0.290 319 G HA3 0.815 4.846 3.960 0.119 0.000 0.290 319 G C -1.570 172.483 174.900 -1.411 0.000 1.386 319 G CA -0.706 43.791 45.100 -1.007 0.000 0.872 319 G HN 1.038 nan 8.290 nan 0.000 0.475 320 A N -0.424 121.833 122.820 -0.938 0.000 2.609 320 A HA 0.931 5.323 4.320 0.119 0.000 0.291 320 A C -0.377 177.119 177.584 -0.147 0.000 1.096 320 A CA 0.041 51.718 52.037 -0.599 0.000 0.684 320 A CB 1.486 20.325 19.000 -0.268 0.000 1.282 320 A HN 2.088 nan 8.150 nan 0.000 0.412 321 S N -0.273 115.471 115.700 0.074 0.000 2.569 321 S HA 0.879 5.420 4.470 0.119 0.000 0.280 321 S C -0.574 174.007 174.600 -0.032 0.000 1.111 321 S CA -0.223 58.025 58.200 0.080 0.000 0.887 321 S CB 1.619 64.915 63.200 0.160 0.000 1.095 321 S HN 2.021 nan 8.310 nan 0.000 0.476 322 S N 0.439 116.092 115.700 -0.079 0.000 2.540 322 S HA 0.626 5.167 4.470 0.119 0.000 0.275 322 S C -1.312 173.259 174.600 -0.048 0.000 1.123 322 S CA -0.510 57.637 58.200 -0.088 0.000 0.907 322 S CB 1.049 64.237 63.200 -0.019 0.000 1.081 322 S HN 0.698 nan 8.310 nan 0.000 0.476 323 Y N 2.170 122.454 120.300 -0.027 0.000 2.444 323 Y HA 0.269 4.890 4.550 0.118 0.000 0.249 323 Y C 2.077 178.064 175.900 0.145 0.000 1.134 323 Y CA 0.317 58.463 58.100 0.077 0.000 1.261 323 Y CB 0.490 39.062 38.460 0.188 0.000 1.143 323 Y HN 0.756 nan 8.280 nan 0.000 0.523 324 S N -1.983 113.845 115.700 0.214 0.000 2.629 324 S HA 0.200 4.742 4.470 0.119 0.000 0.236 324 S C 0.504 175.176 174.600 0.120 0.000 1.010 324 S CA -0.111 58.209 58.200 0.200 0.000 0.981 324 S CB -0.350 62.962 63.200 0.187 0.000 0.919 324 S HN 0.162 nan 8.310 nan 0.000 0.514 325 T N -0.745 113.864 114.554 0.092 0.000 2.887 325 T HA 0.591 5.013 4.350 0.119 0.000 0.288 325 T C -0.171 174.561 174.700 0.053 0.000 1.021 325 T CA -0.525 61.611 62.100 0.060 0.000 1.000 325 T CB 1.532 70.423 68.868 0.038 0.000 1.034 325 T HN 0.023 nan 8.240 nan 0.000 0.467 326 T N 1.581 116.157 114.554 0.037 0.000 2.802 326 T HA 0.246 4.668 4.350 0.119 0.000 0.305 326 T C 0.379 175.085 174.700 0.009 0.000 1.053 326 T CA -0.052 62.063 62.100 0.026 0.000 1.058 326 T CB -0.331 68.548 68.868 0.019 0.000 0.988 326 T HN 0.875 nan 8.240 nan 0.000 0.539 327 T N 4.135 118.687 114.554 -0.002 0.000 2.447 327 T HA 0.047 4.468 4.350 0.119 0.000 0.224 327 T C -0.151 174.525 174.700 -0.039 0.000 1.058 327 T CA 0.656 62.739 62.100 -0.028 0.000 1.224 327 T CB -0.598 68.247 68.868 -0.039 0.000 1.029 327 T HN 0.681 nan 8.240 nan 0.000 0.475 328 T N 2.972 117.496 114.554 -0.051 0.000 3.109 328 T HA 0.496 4.918 4.350 0.119 0.000 0.311 328 T C -0.453 174.194 174.700 -0.088 0.000 1.011 328 T CA -0.708 61.357 62.100 -0.058 0.000 1.026 328 T CB 1.733 70.582 68.868 -0.032 0.000 1.047 328 T HN 0.429 nan 8.240 nan 0.000 0.448 329 S N 2.963 118.585 115.700 -0.129 0.000 2.381 329 S HA 0.497 5.038 4.470 0.119 0.000 0.193 329 S C -0.864 173.582 174.600 -0.255 0.000 1.287 329 S CA -0.715 57.358 58.200 -0.212 0.000 1.199 329 S CB 0.180 63.206 63.200 -0.291 0.000 1.214 329 S HN 0.679 nan 8.310 nan 0.000 0.444 330 R N 3.601 124.004 120.500 -0.162 0.000 2.502 330 R HA 0.601 5.012 4.340 0.119 0.000 0.300 330 R C -1.760 174.618 176.300 0.130 0.000 0.984 330 R CA -0.438 55.604 56.100 -0.097 0.000 0.882 330 R CB 0.650 30.928 30.300 -0.038 0.000 1.180 330 R HN 0.356 nan 8.270 nan 0.000 0.444 331 F N 1.072 120.992 119.950 -0.050 0.000 2.492 331 F HA 0.526 5.125 4.527 0.119 0.000 0.327 331 F C 0.282 176.040 175.800 -0.070 0.000 1.079 331 F CA -1.142 56.819 58.000 -0.064 0.000 0.967 331 F CB 2.278 41.255 39.000 -0.039 0.000 1.169 331 F HN 0.375 nan 8.300 nan 0.000 0.472 332 S N 2.046 117.800 115.700 0.091 0.000 2.733 332 S HA 0.700 5.241 4.470 0.119 0.000 0.294 332 S C -1.700 172.870 174.600 -0.049 0.000 1.149 332 S CA -0.439 57.767 58.200 0.009 0.000 1.034 332 S CB 0.886 64.072 63.200 -0.024 0.000 1.015 332 S HN 0.296 nan 8.310 nan 0.000 0.486 333 V N 6.005 125.897 119.914 -0.036 0.000 2.350 333 V HA 0.469 4.660 4.120 0.119 0.000 0.285 333 V C -0.281 175.781 176.094 -0.054 0.000 1.014 333 V CA -0.609 61.648 62.300 -0.073 0.000 0.831 333 V CB 1.389 33.169 31.823 -0.073 0.000 1.000 333 V HN 0.854 nan 8.190 nan 0.000 0.433 334 Q N 2.837 122.601 119.800 -0.060 0.000 2.314 334 Q HA 0.642 5.053 4.340 0.119 0.000 0.259 334 Q C 0.365 176.336 176.000 -0.048 0.000 0.951 334 Q CA -0.201 55.577 55.803 -0.042 0.000 0.909 334 Q CB 2.248 30.969 28.738 -0.028 0.000 1.236 334 Q HN 0.920 nan 8.270 nan 0.000 0.444 335 G N 0.963 109.740 108.800 -0.039 0.000 0.000 335 G HA2 0.257 4.288 3.960 0.119 0.000 0.000 335 G HA3 0.257 4.288 3.960 0.119 0.000 0.000 335 G C -0.211 174.672 174.900 -0.029 0.000 0.000 335 G CA -0.682 44.395 45.100 -0.040 0.000 0.000 335 G HN 0.710 nan 8.290 nan 0.000 0.000 336 D N -1.553 118.831 120.400 -0.027 0.000 2.339 336 D HA 0.033 4.745 4.640 0.119 0.000 0.217 336 D C 1.260 177.548 176.300 -0.019 0.000 1.050 336 D CA 0.398 54.386 54.000 -0.021 0.000 0.856 336 D CB 0.720 41.508 40.800 -0.020 0.000 0.922 336 D HN 0.430 nan 8.370 nan 0.000 0.518 337 K N -0.523 119.865 120.400 -0.021 0.000 2.367 337 K HA 0.468 4.859 4.320 0.119 0.000 0.198 337 K C -0.084 176.504 176.600 -0.020 0.000 1.132 337 K CA 0.367 56.642 56.287 -0.021 0.000 0.941 337 K CB 0.822 33.308 32.500 -0.024 0.000 1.052 337 K HN 0.118 nan 8.250 nan 0.000 0.507 338 A N 0.155 122.964 122.820 -0.019 0.000 2.599 338 A HA 0.572 4.963 4.320 0.119 0.000 0.290 338 A C -1.691 175.885 177.584 -0.013 0.000 1.101 338 A CA -0.672 51.356 52.037 -0.014 0.000 0.674 338 A CB 1.733 20.723 19.000 -0.016 0.000 1.277 338 A HN -0.090 nan 8.150 nan 0.000 0.419 339 V N 0.743 120.654 119.914 -0.006 0.000 2.604 339 V HA 0.617 4.808 4.120 0.119 0.000 0.305 339 V C -0.795 175.298 176.094 -0.000 0.000 1.043 339 V CA -0.497 61.799 62.300 -0.006 0.000 0.888 339 V CB 1.436 33.257 31.823 -0.002 0.000 0.995 339 V HN 0.906 nan 8.190 nan 0.000 0.429 340 L N 5.483 126.706 121.223 -0.001 0.000 2.307 340 L HA 0.761 5.172 4.340 0.119 0.000 0.284 340 L C -0.986 175.898 176.870 0.023 0.000 1.023 340 L CA -0.284 54.563 54.840 0.012 0.000 0.810 340 L CB 1.474 43.542 42.059 0.015 0.000 1.231 340 L HN 0.638 nan 8.230 nan 0.000 0.423 341 L N 5.950 127.188 121.223 0.026 0.000 2.372 341 L HA 0.589 5.001 4.340 0.119 0.000 0.273 341 L C -1.165 175.721 176.870 0.027 0.000 0.989 341 L CA -0.294 54.563 54.840 0.028 0.000 0.841 341 L CB 1.429 43.495 42.059 0.013 0.000 1.225 341 L HN 0.670 nan 8.230 nan 0.000 0.414 342 M N 4.848 124.474 119.600 0.044 0.000 2.088 342 M HA 0.454 5.005 4.480 0.119 0.000 0.346 342 M C -1.078 175.174 176.300 -0.080 0.000 1.111 342 M CA -0.208 55.089 55.300 -0.005 0.000 1.017 342 M CB 1.147 33.767 32.600 0.033 0.000 1.568 342 M HN 0.530 nan 8.290 nan 0.000 0.445 343 D N 5.064 125.415 120.400 -0.082 0.000 2.251 343 D HA 0.306 5.017 4.640 0.119 0.000 0.210 343 D C -2.880 173.377 176.300 -0.072 0.000 1.304 343 D CA -0.990 52.952 54.000 -0.096 0.000 0.912 343 D CB 1.795 42.557 40.800 -0.063 0.000 1.553 343 D HN 0.145 nan 8.370 nan 0.000 0.526 344 P HA 0.297 nan 4.420 nan 0.000 0.268 344 P C -0.057 177.129 177.300 -0.189 0.000 1.204 344 P CA -0.105 62.912 63.100 -0.138 0.000 0.768 344 P CB 1.301 32.935 31.700 -0.110 0.000 0.842 345 A N 2.665 125.286 122.820 -0.331 0.000 1.924 345 A HA 0.101 4.493 4.320 0.119 0.000 0.211 345 A C 0.970 178.298 177.584 -0.428 0.000 1.198 345 A CA 1.464 53.201 52.037 -0.500 0.000 0.657 345 A CB -0.450 17.865 19.000 -1.143 0.000 0.852 345 A HN 0.534 nan 8.150 nan 0.000 0.454 346 T N -2.561 111.742 114.554 -0.419 0.000 3.583 346 T HA 0.555 4.977 4.350 0.119 0.000 0.266 346 T C 0.147 174.659 174.700 -0.314 0.000 1.296 346 T CA 0.181 62.105 62.100 -0.294 0.000 1.668 346 T CB 0.183 68.868 68.868 -0.305 0.000 0.832 346 T HN 0.535 nan 8.240 nan 0.000 0.649 347 G N 0.153 108.813 108.800 -0.233 0.000 2.552 347 G HA2 0.510 4.542 3.960 0.119 0.000 0.318 347 G HA3 0.510 4.542 3.960 0.119 0.000 0.318 347 G C -0.016 174.787 174.900 -0.161 0.000 1.240 347 G CA -0.874 44.066 45.100 -0.267 0.000 1.002 347 G HN 0.291 nan 8.290 nan 0.000 0.493 348 Y N -0.906 119.212 120.300 -0.304 0.000 2.337 348 Y HA 0.164 4.790 4.550 0.126 0.000 0.293 348 Y C 0.445 175.978 175.900 -0.611 0.000 1.123 348 Y CA -0.013 57.788 58.100 -0.498 0.000 1.201 348 Y CB -0.450 37.462 38.460 -0.914 0.000 1.011 348 Y HN 0.406 nan 8.280 nan 0.000 0.545 349 Y N -2.919 117.524 120.300 0.238 0.000 2.689 349 Y HA 0.417 5.035 4.550 0.114 0.000 0.333 349 Y C 0.377 176.312 175.900 0.058 0.000 1.190 349 Y CA -2.308 55.878 58.100 0.143 0.000 1.063 349 Y CB 0.470 39.019 38.460 0.148 0.000 1.294 349 Y HN -0.331 nan 8.280 nan 0.000 0.466 350 Q N -0.334 119.593 119.800 0.211 0.000 2.494 350 Q HA -0.206 4.205 4.340 0.119 0.000 0.272 350 Q C -0.962 175.060 176.000 0.037 0.000 1.145 350 Q CA 0.416 56.280 55.803 0.101 0.000 0.943 350 Q CB -1.658 27.140 28.738 0.099 0.000 1.338 350 Q HN 0.793 nan 8.270 nan 0.000 0.492 351 N N 0.591 119.304 118.700 0.022 0.000 2.416 351 N HA 0.375 5.186 4.740 0.119 0.000 0.246 351 N C -0.047 175.455 175.510 -0.013 0.000 1.260 351 N CA 0.038 53.076 53.050 -0.020 0.000 0.897 351 N CB 0.527 38.999 38.487 -0.025 0.000 1.110 351 N HN 0.262 nan 8.380 nan 0.000 0.439 352 L N 1.929 123.135 121.223 -0.028 0.000 2.493 352 L HA 0.558 4.970 4.340 0.119 0.000 0.265 352 L C -1.103 175.757 176.870 -0.017 0.000 0.954 352 L CA -0.621 54.209 54.840 -0.017 0.000 0.844 352 L CB 1.272 43.321 42.059 -0.018 0.000 1.302 352 L HN 0.541 nan 8.230 nan 0.000 0.405 353 I N 0.728 121.296 120.570 -0.003 0.000 2.689 353 I HA 0.910 5.152 4.170 0.119 0.000 0.299 353 I C -0.815 175.307 176.117 0.009 0.000 1.059 353 I CA -0.537 60.767 61.300 0.007 0.000 1.055 353 I CB 2.266 40.277 38.000 0.019 0.000 1.243 353 I HN 0.613 nan 8.210 nan 0.000 0.425 354 S N 3.554 119.261 115.700 0.012 0.000 2.540 354 S HA 0.699 5.240 4.470 0.119 0.000 0.275 354 S C -1.237 173.373 174.600 0.016 0.000 1.123 354 S CA -0.470 57.738 58.200 0.014 0.000 0.907 354 S CB 2.021 65.228 63.200 0.011 0.000 1.081 354 S HN 0.555 nan 8.310 nan 0.000 0.476 355 V N 5.015 124.940 119.914 0.018 0.000 2.357 355 V HA 0.475 4.666 4.120 0.119 0.000 0.284 355 V C -0.280 175.828 176.094 0.024 0.000 1.018 355 V CA -0.489 61.820 62.300 0.015 0.000 0.841 355 V CB 1.195 33.022 31.823 0.007 0.000 0.991 355 V HN 0.878 nan 8.190 nan 0.000 0.437 356 Q N 2.841 122.654 119.800 0.022 0.000 2.274 356 Q HA 0.808 5.220 4.340 0.119 0.000 0.260 356 Q C -0.296 175.725 176.000 0.034 0.000 0.974 356 Q CA -0.619 55.205 55.803 0.034 0.000 0.876 356 Q CB 2.539 31.293 28.738 0.026 0.000 1.297 356 Q HN 0.908 nan 8.270 nan 0.000 0.446 357 T N -1.802 112.790 114.554 0.063 0.000 2.853 357 T HA 0.448 4.870 4.350 0.119 0.000 0.311 357 T C -2.884 171.885 174.700 0.114 0.000 1.307 357 T CA -2.131 60.008 62.100 0.066 0.000 1.019 357 T CB 1.151 70.043 68.868 0.039 0.000 1.264 357 T HN 0.187 nan 8.240 nan 0.000 0.497 358 P HA 0.287 nan 4.420 nan 0.000 0.258 358 P C 1.214 178.586 177.300 0.120 0.000 1.172 358 P CA 1.698 64.846 63.100 0.079 0.000 0.762 358 P CB -0.150 31.584 31.700 0.056 0.000 0.764 359 G N 1.984 110.787 108.800 0.005 0.000 2.225 359 G HA2 -0.209 3.822 3.960 0.119 0.000 0.254 359 G HA3 -0.209 3.822 3.960 0.119 0.000 0.254 359 G C -0.054 174.591 174.900 -0.425 0.000 0.988 359 G CA -0.107 44.880 45.100 -0.188 0.000 0.625 359 G HN 0.668 nan 8.290 nan 0.000 0.527 360 H N -0.318 118.750 119.070 -0.003 0.000 2.768 360 H HA 0.782 5.409 4.556 0.119 0.000 0.371 360 H C 0.021 175.348 175.328 -0.003 0.000 1.151 360 H CA 0.021 56.067 56.048 -0.003 0.000 1.165 360 H CB 2.161 31.922 29.762 -0.003 0.000 1.722 360 H HN 0.832 nan 8.280 nan 0.000 0.543 361 A N 2.260 125.149 122.820 0.115 0.000 2.679 361 A HA 0.330 4.722 4.320 0.119 0.000 0.288 361 A C -1.091 176.527 177.584 0.057 0.000 1.160 361 A CA -0.819 51.256 52.037 0.062 0.000 0.763 361 A CB 0.069 19.086 19.000 0.028 0.000 1.270 361 A HN 0.895 nan 8.150 nan 0.000 0.417 362 N N 2.399 121.130 118.700 0.052 0.000 2.558 362 N HA 0.273 5.084 4.740 0.119 0.000 0.233 362 N C -0.597 174.927 175.510 0.023 0.000 1.038 362 N CA -0.261 52.812 53.050 0.037 0.000 0.934 362 N CB 0.953 39.458 38.487 0.030 0.000 1.175 362 N HN 0.701 nan 8.380 nan 0.000 0.512 363 Q N 1.059 120.871 119.800 0.019 0.000 2.235 363 Q HA 0.428 4.839 4.340 0.119 0.000 0.250 363 Q C -0.591 175.415 176.000 0.010 0.000 0.909 363 Q CA -0.220 55.590 55.803 0.012 0.000 0.910 363 Q CB 1.600 30.343 28.738 0.009 0.000 1.223 363 Q HN 0.386 nan 8.270 nan 0.000 0.432 364 S N 2.870 118.575 115.700 0.009 0.000 2.542 364 S HA 0.821 5.362 4.470 0.119 0.000 0.293 364 S C -0.706 173.898 174.600 0.006 0.000 1.089 364 S CA -0.805 57.400 58.200 0.008 0.000 0.961 364 S CB 1.419 64.625 63.200 0.010 0.000 1.062 364 S HN 0.629 nan 8.310 nan 0.000 0.483 365 M N 0.241 119.844 119.600 0.005 0.000 2.949 365 M HA 0.532 5.083 4.480 0.119 0.000 0.270 365 M C -1.894 174.410 176.300 0.007 0.000 1.221 365 M CA -0.863 54.440 55.300 0.005 0.000 0.818 365 M CB 0.684 33.284 32.600 0.000 0.000 1.635 365 M HN 0.397 nan 8.290 nan 0.000 0.492 366 M N 2.041 121.647 119.600 0.010 0.000 2.239 366 M HA 0.366 4.917 4.480 0.119 0.000 0.348 366 M C -2.070 174.229 176.300 -0.003 0.000 1.239 366 M CA -1.159 54.148 55.300 0.012 0.000 1.114 366 M CB -1.010 31.604 32.600 0.024 0.000 1.641 366 M HN 0.451 nan 8.290 nan 0.000 0.453 367 P HA -0.030 nan 4.420 nan 0.000 0.272 367 P C 0.526 177.792 177.300 -0.056 0.000 1.243 367 P CA -0.047 63.048 63.100 -0.008 0.000 0.803 367 P CB 0.360 32.075 31.700 0.026 0.000 0.974 368 Q N -0.398 119.324 119.800 -0.130 0.000 2.319 368 Q HA 0.107 4.518 4.340 0.119 0.000 0.209 368 Q C 0.390 176.082 176.000 -0.513 0.000 0.884 368 Q CA 1.174 56.775 55.803 -0.337 0.000 0.938 368 Q CB 0.024 28.472 28.738 -0.483 0.000 1.098 368 Q HN 0.408 nan 8.270 nan 0.000 0.517 369 F N 0.985 120.947 119.950 0.019 0.000 2.815 369 F HA 0.371 4.968 4.527 0.116 0.000 0.328 369 F C 1.127 176.940 175.800 0.022 0.000 0.982 369 F CA -0.743 57.269 58.000 0.020 0.000 1.154 369 F CB 0.635 39.647 39.000 0.019 0.000 0.980 369 F HN -0.004 nan 8.300 nan 0.000 0.603 370 I N -1.745 118.935 120.570 0.184 0.000 3.205 370 I HA 0.571 4.812 4.170 0.119 0.000 0.310 370 I C -0.386 175.777 176.117 0.075 0.000 1.089 370 I CA -0.947 60.423 61.300 0.117 0.000 1.023 370 I CB 2.310 40.365 38.000 0.092 0.000 1.269 370 I HN 0.010 nan 8.210 nan 0.000 0.512 371 M N 2.580 122.217 119.600 0.061 0.000 2.297 371 M HA 0.328 4.879 4.480 0.119 0.000 0.241 371 M C -2.395 173.930 176.300 0.041 0.000 1.106 371 M CA -1.332 53.998 55.300 0.050 0.000 0.809 371 M CB 1.303 33.935 32.600 0.054 0.000 2.236 371 M HN 0.356 nan 8.290 nan 0.000 0.362 372 P HA -0.048 nan 4.420 nan 0.000 0.218 372 P C -0.170 177.147 177.300 0.027 0.000 1.146 372 P CA 0.901 64.017 63.100 0.027 0.000 0.813 372 P CB 0.262 31.976 31.700 0.023 0.000 0.778 373 A N -1.660 121.178 122.820 0.031 0.000 2.515 373 A HA 0.550 4.941 4.320 0.119 0.000 0.296 373 A C -0.637 176.969 177.584 0.036 0.000 1.094 373 A CA -0.571 51.485 52.037 0.032 0.000 0.718 373 A CB 0.782 19.801 19.000 0.031 0.000 1.307 373 A HN -0.141 nan 8.150 nan 0.000 0.408 374 N N 1.417 120.136 118.700 0.033 0.000 2.467 374 N HA 0.157 4.968 4.740 0.119 0.000 0.262 374 N C 0.128 175.662 175.510 0.041 0.000 1.234 374 N CA -0.178 52.892 53.050 0.033 0.000 0.952 374 N CB 0.514 39.009 38.487 0.014 0.000 1.158 374 N HN 0.787 nan 8.380 nan 0.000 0.463 375 N N 1.482 120.218 118.700 0.060 0.000 2.441 375 N HA -0.104 4.707 4.740 0.119 0.000 0.251 375 N C 0.810 176.325 175.510 0.007 0.000 1.242 375 N CA -0.055 53.038 53.050 0.071 0.000 0.898 375 N CB 0.605 39.195 38.487 0.173 0.000 1.100 375 N HN 0.761 nan 8.380 nan 0.000 0.443 376 Q N 1.197 120.938 119.800 -0.098 0.000 2.156 376 Q HA -0.261 4.151 4.340 0.119 0.000 0.211 376 Q C 0.946 176.815 176.000 -0.219 0.000 0.995 376 Q CA 1.720 57.413 55.803 -0.183 0.000 0.877 376 Q CB -0.566 27.967 28.738 -0.341 0.000 0.920 376 Q HN 0.657 nan 8.270 nan 0.000 0.416 377 F N 2.040 121.985 119.950 -0.009 0.000 2.031 377 F HA -0.122 4.478 4.527 0.122 0.000 0.295 377 F C 2.835 178.515 175.800 -0.200 0.000 1.133 377 F CA 1.440 59.378 58.000 -0.103 0.000 1.188 377 F CB -0.908 38.006 39.000 -0.144 0.000 0.974 377 F HN 0.013 nan 8.300 nan 0.000 0.473 378 S N 0.127 115.843 115.700 0.026 0.000 2.400 378 S HA -0.183 4.358 4.470 0.119 0.000 0.232 378 S C 2.233 176.755 174.600 -0.130 0.000 1.025 378 S CA 1.002 59.136 58.200 -0.109 0.000 0.993 378 S CB -0.770 62.403 63.200 -0.045 0.000 0.808 378 S HN 0.386 nan 8.310 nan 0.000 0.478 379 A N 1.096 123.862 122.820 -0.090 0.000 1.968 379 A HA -0.099 4.292 4.320 0.119 0.000 0.217 379 A C 2.106 179.519 177.584 -0.284 0.000 1.169 379 A CA 1.300 53.277 52.037 -0.101 0.000 0.638 379 A CB -0.516 18.485 19.000 0.003 0.000 0.812 379 A HN 0.544 nan 8.150 nan 0.000 0.446 380 Q N -0.272 119.314 119.800 -0.357 0.000 2.083 380 Q HA -0.098 4.313 4.340 0.119 0.000 0.198 380 Q C 1.946 177.686 176.000 -0.434 0.000 0.969 380 Q CA 1.218 56.644 55.803 -0.628 0.000 0.838 380 Q CB -0.209 28.353 28.738 -0.293 0.000 0.900 380 Q HN 0.665 nan 8.270 nan 0.000 0.436 381 L N 0.937 121.946 121.223 -0.357 0.000 1.943 381 L HA -0.243 4.169 4.340 0.119 0.000 0.215 381 L C 2.134 178.914 176.870 -0.150 0.000 1.074 381 L CA 1.608 56.239 54.840 -0.348 0.000 0.759 381 L CB -0.630 41.089 42.059 -0.567 0.000 0.888 381 L HN 0.219 nan 8.230 nan 0.000 0.433 382 D N -1.266 119.051 120.400 -0.137 0.000 2.271 382 D HA -0.235 4.476 4.640 0.119 0.000 0.207 382 D C 1.994 178.214 176.300 -0.135 0.000 0.983 382 D CA 1.001 54.949 54.000 -0.087 0.000 0.878 382 D CB -0.385 40.377 40.800 -0.064 0.000 0.920 382 D HN 0.381 nan 8.370 nan 0.000 0.479 383 H N 0.124 119.032 119.070 -0.269 0.000 2.456 383 H HA -0.087 4.539 4.556 0.117 0.000 0.296 383 H C 1.988 177.170 175.328 -0.243 0.000 1.079 383 H CA 0.704 56.592 56.048 -0.266 0.000 1.322 383 H CB 0.024 29.495 29.762 -0.485 0.000 1.388 383 H HN 0.133 nan 8.280 nan 0.000 0.538 384 L N 0.811 121.894 121.223 -0.232 0.000 2.127 384 L HA 0.110 4.522 4.340 0.119 0.000 0.203 384 L C 2.723 179.184 176.870 -0.682 0.000 1.080 384 L CA 1.750 56.407 54.840 -0.304 0.000 0.768 384 L CB -1.170 40.817 42.059 -0.120 0.000 0.924 384 L HN 0.221 nan 8.230 nan 0.000 0.444 385 A N -0.366 121.870 122.820 -0.974 0.000 1.873 385 A HA -0.283 4.108 4.320 0.119 0.000 0.218 385 A C 2.186 179.413 177.584 -0.595 0.000 1.193 385 A CA 2.195 53.426 52.037 -1.343 0.000 0.629 385 A CB -0.786 17.769 19.000 -0.741 0.000 0.826 385 A HN 0.590 nan 8.150 nan 0.000 0.447 386 E N -0.507 119.471 120.200 -0.371 0.000 2.150 386 E HA -0.005 4.417 4.350 0.119 0.000 0.193 386 E C 2.241 178.676 176.600 -0.274 0.000 0.985 386 E CA 0.774 57.020 56.400 -0.257 0.000 0.814 386 E CB -0.271 29.328 29.700 -0.168 0.000 0.752 386 E HN 0.634 nan 8.360 nan 0.000 0.466 387 A N 0.924 123.529 122.820 -0.359 0.000 1.908 387 A HA -0.188 4.204 4.320 0.119 0.000 0.218 387 A C 2.504 179.971 177.584 -0.195 0.000 1.181 387 A CA 1.873 53.738 52.037 -0.288 0.000 0.627 387 A CB -0.830 17.995 19.000 -0.292 0.000 0.818 387 A HN 0.241 nan 8.150 nan 0.000 0.445 388 V N -1.896 117.878 119.914 -0.234 0.000 2.302 388 V HA -0.074 4.117 4.120 0.119 0.000 0.243 388 V C 2.130 178.175 176.094 -0.083 0.000 1.036 388 V CA 1.510 63.720 62.300 -0.149 0.000 1.020 388 V CB -1.128 30.578 31.823 -0.195 0.000 0.657 388 V HN 0.438 nan 8.190 nan 0.000 0.453 389 I N 1.502 122.014 120.570 -0.097 0.000 3.102 389 I HA -0.152 4.089 4.170 0.119 0.000 0.278 389 I C 1.295 177.367 176.117 -0.074 0.000 1.316 389 I CA 1.751 63.009 61.300 -0.070 0.000 1.425 389 I CB -0.901 37.039 38.000 -0.101 0.000 1.073 389 I HN 0.477 nan 8.210 nan 0.000 0.503 390 N N 0.116 118.768 118.700 -0.081 0.000 2.118 390 N HA 0.092 4.903 4.740 0.119 0.000 0.226 390 N C -0.436 175.046 175.510 -0.046 0.000 1.305 390 N CA -0.212 52.800 53.050 -0.064 0.000 0.890 390 N CB 0.443 38.884 38.487 -0.077 0.000 1.118 390 N HN 0.079 nan 8.380 nan 0.000 0.511 391 N N 0.664 119.340 118.700 -0.041 0.000 2.725 391 N HA -0.191 4.620 4.740 0.119 0.000 0.251 391 N C -1.297 174.198 175.510 -0.026 0.000 1.031 391 N CA 0.814 53.851 53.050 -0.021 0.000 0.720 391 N CB -0.464 38.018 38.487 -0.008 0.000 0.930 391 N HN 0.113 nan 8.380 nan 0.000 0.543 392 K N 0.241 120.614 120.400 -0.045 0.000 2.259 392 K HA 0.503 4.895 4.320 0.119 0.000 0.252 392 K C -2.361 174.218 176.600 -0.035 0.000 0.936 392 K CA -1.888 54.374 56.287 -0.041 0.000 0.810 392 K CB 1.547 34.010 32.500 -0.061 0.000 1.143 392 K HN -0.054 nan 8.250 nan 0.000 0.427 393 P HA 0.051 nan 4.420 nan 0.000 0.272 393 P C 0.013 177.347 177.300 0.056 0.000 1.223 393 P CA -0.468 62.650 63.100 0.029 0.000 0.784 393 P CB 0.639 32.359 31.700 0.033 0.000 0.923 394 V N 0.883 120.869 119.914 0.121 0.000 2.834 394 V HA 0.303 4.495 4.120 0.119 0.000 0.301 394 V C 1.888 178.190 176.094 0.347 0.000 1.066 394 V CA -0.495 61.984 62.300 0.298 0.000 1.052 394 V CB 0.754 32.769 31.823 0.320 0.000 1.021 394 V HN 0.607 nan 8.190 nan 0.000 0.480 395 R N 1.764 122.575 120.500 0.518 0.000 2.148 395 R HA 0.027 4.438 4.340 0.119 0.000 0.227 395 R C 0.831 177.242 176.300 0.185 0.000 1.103 395 R CA 1.323 57.555 56.100 0.219 0.000 0.983 395 R CB 0.046 30.396 30.300 0.084 0.000 0.874 395 R HN 0.817 nan 8.270 nan 0.000 0.451 396 S N 2.686 118.584 115.700 0.330 0.000 2.257 396 S HA 0.290 4.832 4.470 0.119 0.000 0.191 396 S C -2.460 172.338 174.600 0.330 0.000 1.386 396 S CA -1.286 57.148 58.200 0.389 0.000 1.233 396 S CB 1.398 64.920 63.200 0.536 0.000 1.138 396 S HN 0.290 nan 8.310 nan 0.000 0.483 397 P HA 0.094 nan 4.420 nan 0.000 0.272 397 P C 1.152 178.596 177.300 0.239 0.000 1.254 397 P CA -0.018 63.215 63.100 0.222 0.000 0.795 397 P CB 0.526 32.325 31.700 0.165 0.000 1.022 398 G N 0.295 109.223 108.800 0.212 0.000 2.471 398 G HA2 -0.199 3.833 3.960 0.119 0.000 0.219 398 G HA3 -0.199 3.833 3.960 0.119 0.000 0.219 398 G C 1.186 176.203 174.900 0.196 0.000 1.125 398 G CA 0.433 45.657 45.100 0.206 0.000 0.775 398 G HN 0.437 nan 8.290 nan 0.000 0.548 399 E N 0.145 120.463 120.200 0.196 0.000 2.268 399 E HA -0.016 4.405 4.350 0.119 0.000 0.195 399 E C 2.175 178.973 176.600 0.328 0.000 0.995 399 E CA 0.972 57.517 56.400 0.243 0.000 0.836 399 E CB 0.029 29.859 29.700 0.216 0.000 0.763 399 E HN 0.517 nan 8.360 nan 0.000 0.491 400 E N -0.176 120.194 120.200 0.283 0.000 2.122 400 E HA -0.012 4.409 4.350 0.119 0.000 0.190 400 E C 2.025 178.728 176.600 0.173 0.000 0.977 400 E CA 1.319 57.860 56.400 0.235 0.000 0.820 400 E CB -0.568 29.259 29.700 0.213 0.000 0.770 400 E HN 0.186 nan 8.360 nan 0.000 0.462 401 G N 0.405 109.382 108.800 0.296 0.000 2.484 401 G HA2 -0.203 3.828 3.960 0.119 0.000 0.218 401 G HA3 -0.203 3.828 3.960 0.119 0.000 0.218 401 G C 1.611 176.612 174.900 0.169 0.000 1.130 401 G CA 0.723 46.031 45.100 0.346 0.000 0.784 401 G HN 0.318 nan 8.290 nan 0.000 0.543 402 M N -0.281 119.388 119.600 0.114 0.000 2.156 402 M HA -0.010 4.542 4.480 0.119 0.000 0.264 402 M C 2.608 178.888 176.300 -0.033 0.000 1.067 402 M CA 1.663 56.990 55.300 0.045 0.000 1.131 402 M CB 0.028 32.660 32.600 0.053 0.000 1.368 402 M HN 0.293 nan 8.290 nan 0.000 0.416 403 Q N 0.925 120.651 119.800 -0.123 0.000 2.096 403 Q HA -0.232 4.180 4.340 0.119 0.000 0.204 403 Q C 1.364 177.318 176.000 -0.077 0.000 0.982 403 Q CA 2.382 58.040 55.803 -0.241 0.000 0.850 403 Q CB -0.390 27.860 28.738 -0.812 0.000 0.901 403 Q HN 0.496 nan 8.270 nan 0.000 0.422 404 D N -0.981 119.386 120.400 -0.054 0.000 2.144 404 D HA -0.122 4.590 4.640 0.119 0.000 0.199 404 D C 1.830 178.107 176.300 -0.038 0.000 0.984 404 D CA 1.392 55.373 54.000 -0.032 0.000 0.834 404 D CB 0.020 40.850 40.800 0.050 0.000 0.955 404 D HN 0.207 nan 8.370 nan 0.000 0.465 405 V N 0.999 120.910 119.914 -0.006 0.000 2.379 405 V HA -0.168 4.023 4.120 0.119 0.000 0.245 405 V C 2.471 178.553 176.094 -0.021 0.000 1.044 405 V CA 1.302 63.594 62.300 -0.014 0.000 1.036 405 V CB -0.316 31.515 31.823 0.014 0.000 0.664 405 V HN 0.117 nan 8.190 nan 0.000 0.453 406 R N -0.476 120.013 120.500 -0.018 0.000 2.081 406 R HA -0.117 4.294 4.340 0.119 0.000 0.235 406 R C 2.222 178.644 176.300 0.204 0.000 1.131 406 R CA 1.164 57.254 56.100 -0.018 0.000 0.960 406 R CB -0.499 29.628 30.300 -0.287 0.000 0.856 406 R HN 0.292 nan 8.270 nan 0.000 0.436 407 L N 0.878 122.227 121.223 0.210 0.000 2.083 407 L HA -0.128 4.283 4.340 0.119 0.000 0.209 407 L C 2.164 178.964 176.870 -0.118 0.000 1.083 407 L CA 1.523 56.406 54.840 0.072 0.000 0.752 407 L CB -0.566 41.458 42.059 -0.060 0.000 0.899 407 L HN 0.181 nan 8.230 nan 0.000 0.433 408 I N -1.188 119.266 120.570 -0.194 0.000 2.252 408 I HA -0.266 3.975 4.170 0.119 0.000 0.245 408 I C 2.384 178.284 176.117 -0.361 0.000 1.102 408 I CA 0.664 61.721 61.300 -0.404 0.000 1.385 408 I CB -0.193 37.564 38.000 -0.406 0.000 1.064 408 I HN 0.310 nan 8.210 nan 0.000 0.414 409 Q N 0.583 120.324 119.800 -0.098 0.000 2.167 409 Q HA -0.122 4.289 4.340 0.119 0.000 0.202 409 Q C 2.410 178.450 176.000 0.067 0.000 0.970 409 Q CA 1.659 57.497 55.803 0.059 0.000 0.855 409 Q CB -0.484 28.298 28.738 0.074 0.000 0.911 409 Q HN 0.551 nan 8.270 nan 0.000 0.438 410 A N 0.834 123.687 122.820 0.055 0.000 1.898 410 A HA -0.124 4.267 4.320 0.119 0.000 0.216 410 A C 2.188 179.782 177.584 0.015 0.000 1.181 410 A CA 0.951 53.035 52.037 0.079 0.000 0.620 410 A CB -0.567 18.506 19.000 0.122 0.000 0.819 410 A HN 0.283 nan 8.150 nan 0.000 0.442 411 I N -1.833 118.687 120.570 -0.083 0.000 2.163 411 I HA -0.255 3.987 4.170 0.119 0.000 0.240 411 I C 2.332 178.461 176.117 0.020 0.000 1.081 411 I CA 1.343 62.585 61.300 -0.097 0.000 1.353 411 I CB -0.526 37.294 38.000 -0.301 0.000 1.054 411 I HN 0.339 nan 8.210 nan 0.000 0.407 412 Y N 1.083 121.369 120.300 -0.022 0.000 2.193 412 Y HA -0.301 4.320 4.550 0.119 0.000 0.285 412 Y C 2.598 178.505 175.900 0.011 0.000 1.166 412 Y CA 1.426 59.521 58.100 -0.009 0.000 1.181 412 Y CB -0.819 37.631 38.460 -0.016 0.000 0.976 412 Y HN 0.306 nan 8.280 nan 0.000 0.520 413 E N -0.293 120.014 120.200 0.179 0.000 2.047 413 E HA -0.183 4.239 4.350 0.119 0.000 0.191 413 E C 2.419 179.079 176.600 0.100 0.000 0.987 413 E CA 0.961 57.431 56.400 0.117 0.000 0.799 413 E CB -0.131 29.627 29.700 0.096 0.000 0.752 413 E HN 0.359 nan 8.360 nan 0.000 0.449 414 A N 1.367 124.242 122.820 0.091 0.000 1.908 414 A HA -0.179 4.213 4.320 0.119 0.000 0.218 414 A C 2.381 180.033 177.584 0.113 0.000 1.181 414 A CA 2.138 54.227 52.037 0.087 0.000 0.627 414 A CB -0.784 18.261 19.000 0.075 0.000 0.818 414 A HN 0.416 nan 8.150 nan 0.000 0.445 415 A N -0.528 122.373 122.820 0.135 0.000 1.898 415 A HA -0.132 4.259 4.320 0.119 0.000 0.216 415 A C 2.273 179.927 177.584 0.116 0.000 1.181 415 A CA 1.693 53.818 52.037 0.146 0.000 0.620 415 A CB -0.483 18.604 19.000 0.144 0.000 0.819 415 A HN 0.572 nan 8.150 nan 0.000 0.442 416 R N -0.301 120.258 120.500 0.098 0.000 2.066 416 R HA -0.129 4.283 4.340 0.119 0.000 0.232 416 R C 2.280 178.622 176.300 0.071 0.000 1.131 416 R CA 2.242 58.383 56.100 0.068 0.000 0.955 416 R CB -0.482 29.850 30.300 0.053 0.000 0.851 416 R HN 0.627 nan 8.270 nan 0.000 0.432 417 T N -3.648 110.951 114.554 0.074 0.000 3.014 417 T HA 0.147 4.569 4.350 0.119 0.000 0.263 417 T C 1.359 176.102 174.700 0.071 0.000 1.078 417 T CA 0.698 62.836 62.100 0.064 0.000 1.135 417 T CB 0.196 69.098 68.868 0.057 0.000 0.895 417 T HN 0.459 nan 8.240 nan 0.000 0.480 418 G N 1.612 110.466 108.800 0.090 0.000 2.147 418 G HA2 -0.227 3.805 3.960 0.119 0.000 0.244 418 G HA3 -0.227 3.805 3.960 0.119 0.000 0.244 418 G C 0.035 174.976 174.900 0.068 0.000 1.005 418 G CA 0.131 45.288 45.100 0.096 0.000 0.713 418 G HN 0.760 nan 8.290 nan 0.000 0.515 419 R N -0.604 119.932 120.500 0.060 0.000 2.888 419 R HA 0.563 4.974 4.340 0.119 0.000 0.264 419 R C -2.861 173.462 176.300 0.039 0.000 1.045 419 R CA -2.214 53.912 56.100 0.043 0.000 0.962 419 R CB 1.397 31.719 30.300 0.036 0.000 1.210 419 R HN 0.013 nan 8.270 nan 0.000 0.479 420 P HA 0.068 nan 4.420 nan 0.000 0.271 420 P C -1.022 176.284 177.300 0.009 0.000 1.218 420 P CA -0.182 62.925 63.100 0.011 0.000 0.780 420 P CB 0.622 32.322 31.700 -0.000 0.000 0.901 421 V N 3.194 123.106 119.914 -0.005 0.000 2.357 421 V HA 0.207 4.398 4.120 0.119 0.000 0.281 421 V C 0.210 176.275 176.094 -0.049 0.000 1.015 421 V CA -0.890 61.409 62.300 -0.002 0.000 0.827 421 V CB 1.022 32.858 31.823 0.020 0.000 1.018 421 V HN 0.567 nan 8.190 nan 0.000 0.432 422 N N 3.312 121.988 118.700 -0.040 0.000 2.414 422 N HA -0.033 4.779 4.740 0.119 0.000 0.268 422 N C 0.947 176.364 175.510 -0.155 0.000 1.286 422 N CA 0.918 53.916 53.050 -0.087 0.000 0.896 422 N CB 1.407 39.874 38.487 -0.033 0.000 1.093 422 N HN 0.847 nan 8.380 nan 0.000 0.480 423 T N -0.714 113.614 114.554 -0.377 0.000 3.174 423 T HA 0.050 4.472 4.350 0.119 0.000 0.269 423 T C 0.253 174.329 174.700 -1.040 0.000 1.017 423 T CA -0.565 60.989 62.100 -0.910 0.000 0.899 423 T CB 0.039 68.305 68.868 -1.003 0.000 1.077 423 T HN 0.268 nan 8.240 nan 0.000 0.552 424 D N 2.375 122.497 120.400 -0.464 0.000 2.600 424 D HA 0.106 4.817 4.640 0.119 0.000 0.226 424 D C -0.197 176.057 176.300 -0.076 0.000 1.119 424 D CA -0.724 53.105 54.000 -0.286 0.000 1.051 424 D CB -0.396 40.320 40.800 -0.140 0.000 1.106 424 D HN 0.743 nan 8.370 nan 0.000 0.491 425 W N 1.405 122.716 121.300 0.018 0.000 3.015 425 W HA 0.479 5.210 4.660 0.118 0.000 0.429 425 W C 1.048 177.603 176.519 0.060 0.000 0.976 425 W CA -1.134 56.231 57.345 0.034 0.000 2.086 425 W CB -0.800 28.678 29.460 0.030 0.000 1.125 425 W HN 0.230 nan 8.180 nan 0.000 0.721 426 G N 0.770 109.730 108.800 0.266 0.000 2.225 426 G HA2 -0.417 3.615 3.960 0.119 0.000 0.267 426 G HA3 -0.417 3.615 3.960 0.119 0.000 0.267 426 G C 0.038 175.102 174.900 0.272 0.000 1.024 426 G CA 0.393 45.622 45.100 0.215 0.000 0.784 426 G HN 0.626 nan 8.290 nan 0.000 0.507 427 Y N -0.393 120.083 120.300 0.293 0.000 2.426 427 Y HA 0.455 5.076 4.550 0.118 0.000 0.344 427 Y C 0.353 176.332 175.900 0.130 0.000 1.256 427 Y CA 0.329 58.574 58.100 0.242 0.000 1.451 427 Y CB 1.184 39.847 38.460 0.338 0.000 1.342 427 Y HN 0.465 nan 8.280 nan 0.000 0.600 428 V N 6.859 126.312 119.914 -0.770 0.000 2.733 428 V HA 0.402 4.594 4.120 0.119 0.000 0.306 428 V C -1.182 174.402 176.094 -0.850 0.000 1.084 428 V CA -1.065 60.918 62.300 -0.527 0.000 0.905 428 V CB 1.669 33.336 31.823 -0.261 0.000 1.010 428 V HN 0.792 nan 8.190 nan 0.000 0.424 429 R N 4.206 124.415 120.500 -0.486 0.000 2.609 429 R HA 0.302 4.714 4.340 0.119 0.000 0.271 429 R C 0.024 176.126 176.300 -0.330 0.000 1.403 429 R CA -0.016 55.812 56.100 -0.453 0.000 1.138 429 R CB -0.169 29.626 30.300 -0.841 0.000 1.142 429 R HN 0.751 nan 8.270 nan 0.000 0.559 430 Q N 2.113 121.754 119.800 -0.265 0.000 2.244 430 Q HA 0.252 4.664 4.340 0.119 0.000 0.278 430 Q C 1.056 176.985 176.000 -0.118 0.000 1.093 430 Q CA 1.760 57.469 55.803 -0.157 0.000 0.916 430 Q CB 0.605 29.277 28.738 -0.110 0.000 1.159 430 Q HN 0.828 nan 8.270 nan 0.000 0.384 431 G N 2.190 110.931 108.800 -0.098 0.000 2.213 431 G HA2 -0.069 3.963 3.960 0.119 0.000 0.236 431 G HA3 -0.069 3.963 3.960 0.119 0.000 0.236 431 G C 0.439 175.283 174.900 -0.093 0.000 0.991 431 G CA -0.172 44.886 45.100 -0.069 0.000 0.629 431 G HN 1.545 nan 8.290 nan 0.000 0.517 432 G N -1.450 107.251 108.800 -0.165 0.000 2.733 432 G HA2 0.166 4.197 3.960 0.119 0.000 0.686 432 G HA3 0.166 4.197 3.960 0.119 0.000 0.686 432 G C -0.046 174.710 174.900 -0.240 0.000 1.373 432 G CA -0.019 44.983 45.100 -0.163 0.000 0.838 432 G HN 1.235 nan 8.290 nan 0.000 0.588 433 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 433 Y HA 0.000 4.621 4.550 0.119 0.000 0.201 433 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 433 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758