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 3fck_1_B DATA FIRST_RESID 83 DATA SEQUENCE EFFGESWKKH LSGEFGKPYF IKLMGFVAEE RKHYTVYPPP HQVFTWTQMC DATA SEQUENCE DIKDVKVVIL GQDPYHGPNQ AHGLCFSVQR PVPPPPSLEN IYKELSTDIE DATA SEQUENCE DFVHPGHGDL SGWAKQGVLL LNAVLTVRAH QANSHKERGW EQFTDAVVSW DATA SEQUENCE LNQNSNGLVF LLWGSYAQKK GSAIDRKRHH VLQTAHPSPL SVYRGFFGCR DATA SEQUENCE HFSKTNELLQ KSGKKPIDWK EL 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.499 176.600 -0.169 0.000 1.382 83 E CA 0.000 56.184 56.400 -0.359 0.000 0.976 83 E CB 0.000 29.236 29.700 -0.774 0.000 0.812 84 F N 0.220 120.245 119.950 0.125 0.000 2.695 84 F HA 0.384 4.909 4.527 -0.004 0.000 0.303 84 F C 0.361 176.222 175.800 0.102 0.000 1.091 84 F CA -0.293 57.791 58.000 0.140 0.000 1.300 84 F CB 0.807 39.937 39.000 0.217 0.000 1.071 84 F HN -0.109 nan 8.300 nan 0.000 0.578 85 F N 1.391 121.364 119.950 0.039 0.000 2.402 85 F HA 0.584 5.108 4.527 -0.006 0.000 0.355 85 F C 0.831 176.595 175.800 -0.061 0.000 1.123 85 F CA -1.153 56.770 58.000 -0.129 0.000 1.021 85 F CB 0.779 39.612 39.000 -0.278 0.000 1.160 85 F HN -0.103 nan 8.300 nan 0.000 0.451 86 G N 4.761 113.539 108.800 -0.037 0.000 2.353 86 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.239 86 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.239 86 G C 0.773 175.859 174.900 0.310 0.000 1.295 86 G CA -0.334 44.840 45.100 0.122 0.000 0.884 86 G HN 0.741 nan 8.290 nan 0.000 0.537 87 E N 1.572 121.900 120.200 0.213 0.000 2.085 87 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 87 E C 2.881 179.558 176.600 0.129 0.000 0.994 87 E CA 1.665 58.157 56.400 0.154 0.000 0.801 87 E CB -0.354 29.396 29.700 0.083 0.000 0.743 87 E HN 0.643 nan 8.360 nan 0.000 0.453 88 S N -0.398 115.384 115.700 0.137 0.000 2.402 88 S HA -0.152 4.316 4.470 -0.004 0.000 0.229 88 S C 1.907 176.482 174.600 -0.041 0.000 1.021 88 S CA 0.754 58.959 58.200 0.010 0.000 0.974 88 S CB -0.676 62.504 63.200 -0.032 0.000 0.800 88 S HN 0.272 nan 8.310 nan 0.000 0.484 89 W N 2.060 123.385 121.300 0.042 0.000 2.409 89 W HA 0.287 4.946 4.660 -0.003 0.000 0.299 89 W C 2.674 179.301 176.519 0.179 0.000 1.203 89 W CA 0.554 57.947 57.345 0.081 0.000 1.298 89 W CB -0.323 29.164 29.460 0.043 0.000 1.127 89 W HN 0.226 nan 8.180 nan 0.000 0.528 90 K N 1.417 122.112 120.400 0.492 0.000 2.063 90 K HA -0.277 4.040 4.320 -0.004 0.000 0.208 90 K C 2.102 178.626 176.600 -0.128 0.000 1.048 90 K CA 1.879 58.239 56.287 0.122 0.000 0.928 90 K CB -0.350 32.216 32.500 0.111 0.000 0.713 90 K HN 0.031 nan 8.250 nan 0.000 0.442 91 K N -0.305 120.000 120.400 -0.159 0.000 2.074 91 K HA -0.209 4.108 4.320 -0.004 0.000 0.209 91 K C 1.722 178.052 176.600 -0.451 0.000 1.048 91 K CA 1.766 57.847 56.287 -0.344 0.000 0.926 91 K CB -0.068 32.151 32.500 -0.468 0.000 0.713 91 K HN 0.387 nan 8.250 nan 0.000 0.444 92 H N -0.827 118.093 119.070 -0.251 0.000 2.595 92 H HA 0.101 4.654 4.556 -0.004 0.000 0.265 92 H C 1.614 176.719 175.328 -0.371 0.000 0.953 92 H CA 0.625 56.444 56.048 -0.382 0.000 1.197 92 H CB 0.508 29.718 29.762 -0.920 0.000 1.438 92 H HN 0.193 nan 8.280 nan 0.000 0.531 93 L N 0.580 121.676 121.223 -0.212 0.000 2.638 93 L HA 0.038 4.375 4.340 -0.004 0.000 0.232 93 L C 2.180 178.689 176.870 -0.601 0.000 1.099 93 L CA 0.345 55.075 54.840 -0.183 0.000 0.883 93 L CB 0.128 42.288 42.059 0.169 0.000 1.136 93 L HN 0.096 nan 8.230 nan 0.000 0.492 94 S N 0.003 115.191 115.700 -0.854 0.000 2.500 94 S HA -0.105 4.363 4.470 -0.004 0.000 0.239 94 S C 2.008 176.106 174.600 -0.838 0.000 0.989 94 S CA 0.886 58.216 58.200 -1.450 0.000 0.951 94 S CB -0.691 62.041 63.200 -0.779 0.000 0.759 94 S HN 0.426 nan 8.310 nan 0.000 0.523 95 G N 1.568 110.108 108.800 -0.433 0.000 2.479 95 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.220 95 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.220 95 G C 1.467 176.274 174.900 -0.154 0.000 1.115 95 G CA 0.599 45.577 45.100 -0.203 0.000 0.757 95 G HN 0.503 nan 8.290 nan 0.000 0.560 96 E N 0.257 120.320 120.200 -0.227 0.000 2.216 96 E HA 0.034 4.382 4.350 -0.004 0.000 0.192 96 E C 2.124 178.588 176.600 -0.227 0.000 0.988 96 E CA 0.131 56.510 56.400 -0.035 0.000 0.834 96 E CB -0.330 29.534 29.700 0.273 0.000 0.772 96 E HN 0.667 nan 8.360 nan 0.000 0.479 97 F N 0.498 120.113 119.950 -0.558 0.000 2.171 97 F HA -0.067 4.457 4.527 -0.005 0.000 0.300 97 F C 2.285 177.904 175.800 -0.303 0.000 1.090 97 F CA 0.614 58.120 58.000 -0.823 0.000 1.293 97 F CB -0.053 38.574 39.000 -0.621 0.000 1.013 97 F HN 0.122 nan 8.300 nan 0.000 0.486 98 G N 0.271 109.074 108.800 0.005 0.000 2.985 98 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.209 98 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.209 98 G C 0.424 175.343 174.900 0.032 0.000 1.165 98 G CA -0.282 44.834 45.100 0.027 0.000 0.776 98 G HN 0.130 nan 8.290 nan 0.000 0.541 99 K N 0.813 121.230 120.400 0.028 0.000 2.382 99 K HA 0.148 4.466 4.320 -0.004 0.000 0.275 99 K C -1.572 175.054 176.600 0.044 0.000 1.009 99 K CA -1.467 54.866 56.287 0.077 0.000 0.970 99 K CB 1.221 33.842 32.500 0.202 0.000 0.934 99 K HN -0.146 nan 8.250 nan 0.000 0.479 100 P HA -0.244 nan 4.420 nan 0.000 0.216 100 P C 1.094 178.435 177.300 0.069 0.000 1.157 100 P CA 1.475 64.622 63.100 0.078 0.000 0.880 100 P CB -0.119 31.642 31.700 0.101 0.000 0.791 101 Y N -2.108 118.247 120.300 0.091 0.000 2.256 101 Y HA -0.174 4.373 4.550 -0.006 0.000 0.288 101 Y C 2.100 178.031 175.900 0.052 0.000 1.155 101 Y CA 0.948 59.086 58.100 0.063 0.000 1.203 101 Y CB -1.518 36.997 38.460 0.091 0.000 0.980 101 Y HN -0.125 nan 8.280 nan 0.000 0.530 102 F N 0.752 120.104 119.950 -0.997 0.000 2.128 102 F HA -0.054 4.473 4.527 -0.001 0.000 0.295 102 F C 2.130 177.702 175.800 -0.380 0.000 1.100 102 F CA 1.451 58.963 58.000 -0.812 0.000 1.260 102 F CB -0.328 38.234 39.000 -0.729 0.000 1.009 102 F HN 0.041 nan 8.300 nan 0.000 0.476 103 I N 0.362 120.881 120.570 -0.086 0.000 2.208 103 I HA -0.350 3.818 4.170 -0.004 0.000 0.245 103 I C 2.511 178.546 176.117 -0.137 0.000 1.097 103 I CA 1.702 62.956 61.300 -0.077 0.000 1.363 103 I CB -0.617 37.376 38.000 -0.013 0.000 1.051 103 I HN 0.111 nan 8.210 nan 0.000 0.413 104 K N 1.214 121.545 120.400 -0.115 0.000 2.032 104 K HA -0.248 4.069 4.320 -0.004 0.000 0.209 104 K C 2.269 178.785 176.600 -0.141 0.000 1.048 104 K CA 1.628 57.863 56.287 -0.087 0.000 0.927 104 K CB -0.206 32.270 32.500 -0.041 0.000 0.712 104 K HN 0.137 nan 8.250 nan 0.000 0.441 105 L N 1.225 122.281 121.223 -0.279 0.000 2.012 105 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 105 L C 2.231 178.860 176.870 -0.401 0.000 1.073 105 L CA 1.762 56.351 54.840 -0.418 0.000 0.748 105 L CB -0.440 41.177 42.059 -0.736 0.000 0.891 105 L HN 0.275 nan 8.230 nan 0.000 0.431 106 M N -0.440 118.868 119.600 -0.486 0.000 2.108 106 M HA -0.115 4.363 4.480 -0.004 0.000 0.261 106 M C 2.301 178.505 176.300 -0.160 0.000 1.066 106 M CA 1.676 56.775 55.300 -0.336 0.000 1.107 106 M CB -2.132 30.288 32.600 -0.300 0.000 1.356 106 M HN 0.475 nan 8.290 nan 0.000 0.406 107 G N -0.604 108.127 108.800 -0.115 0.000 2.418 107 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.217 107 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.217 107 G C 1.454 176.336 174.900 -0.030 0.000 1.158 107 G CA 0.513 45.580 45.100 -0.054 0.000 0.771 107 G HN 0.405 nan 8.290 nan 0.000 0.545 108 F N 1.515 121.373 119.950 -0.154 0.000 2.069 108 F HA -0.128 4.394 4.527 -0.008 0.000 0.298 108 F C 2.664 178.375 175.800 -0.148 0.000 1.113 108 F CA 1.730 59.639 58.000 -0.152 0.000 1.214 108 F CB -0.420 38.455 39.000 -0.208 0.000 0.978 108 F HN 0.006 nan 8.300 nan 0.000 0.474 109 V N 0.736 120.495 119.914 -0.259 0.000 2.343 109 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 109 V C 2.782 178.766 176.094 -0.183 0.000 1.051 109 V CA 1.734 63.885 62.300 -0.248 0.000 1.036 109 V CB -1.705 30.132 31.823 0.023 0.000 0.654 109 V HN 0.518 nan 8.190 nan 0.000 0.451 110 A N 0.180 122.922 122.820 -0.131 0.000 1.902 110 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 110 A C 2.217 179.717 177.584 -0.138 0.000 1.181 110 A CA 2.111 54.090 52.037 -0.097 0.000 0.623 110 A CB -0.500 18.459 19.000 -0.069 0.000 0.818 110 A HN 0.574 nan 8.150 nan 0.000 0.443 111 E N 0.212 120.316 120.200 -0.161 0.000 2.077 111 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 111 E C 1.920 178.434 176.600 -0.144 0.000 0.989 111 E CA 1.553 57.868 56.400 -0.141 0.000 0.800 111 E CB -0.216 29.448 29.700 -0.060 0.000 0.746 111 E HN 0.558 nan 8.360 nan 0.000 0.452 112 E N 0.389 120.455 120.200 -0.225 0.000 2.085 112 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 112 E C 2.189 178.807 176.600 0.029 0.000 0.994 112 E CA 1.031 57.397 56.400 -0.056 0.000 0.801 112 E CB -0.211 29.323 29.700 -0.277 0.000 0.743 112 E HN 0.327 nan 8.360 nan 0.000 0.453 113 R N 0.622 121.084 120.500 -0.064 0.000 2.237 113 R HA -0.056 4.281 4.340 -0.004 0.000 0.219 113 R C 2.196 178.415 176.300 -0.135 0.000 1.080 113 R CA 0.736 56.801 56.100 -0.058 0.000 0.995 113 R CB -0.023 30.252 30.300 -0.043 0.000 0.875 113 R HN 0.091 nan 8.270 nan 0.000 0.462 114 K N -0.667 119.573 120.400 -0.266 0.000 2.228 114 K HA -0.047 4.271 4.320 -0.004 0.000 0.202 114 K C 1.329 177.604 176.600 -0.542 0.000 1.051 114 K CA 0.834 56.857 56.287 -0.439 0.000 0.960 114 K CB 0.174 32.306 32.500 -0.614 0.000 0.743 114 K HN 0.340 nan 8.250 nan 0.000 0.458 115 H N -1.921 117.002 119.070 -0.243 0.000 2.885 115 H HA 0.168 4.721 4.556 -0.005 0.000 0.260 115 H C -0.158 174.735 175.328 -0.726 0.000 0.985 115 H CA 0.307 56.033 56.048 -0.537 0.000 1.210 115 H CB 0.564 29.857 29.762 -0.781 0.000 1.466 115 H HN 0.013 nan 8.280 nan 0.000 0.493 116 Y N -0.009 120.305 120.300 0.022 0.000 2.609 116 Y HA 0.324 4.883 4.550 0.015 0.000 0.342 116 Y C 0.305 176.152 175.900 -0.087 0.000 1.058 116 Y CA -1.116 56.973 58.100 -0.018 0.000 1.055 116 Y CB 1.039 39.494 38.460 -0.008 0.000 1.292 116 Y HN -0.287 nan 8.280 nan 0.000 0.476 117 T N 2.396 116.973 114.554 0.038 0.000 2.761 117 T HA 0.471 4.818 4.350 -0.004 0.000 0.296 117 T C -0.573 173.921 174.700 -0.344 0.000 0.934 117 T CA -0.351 61.647 62.100 -0.169 0.000 1.091 117 T CB 0.102 68.833 68.868 -0.229 0.000 0.896 117 T HN 0.312 nan 8.240 nan 0.000 0.515 118 V N 4.742 124.469 119.914 -0.312 0.000 2.495 118 V HA 0.473 4.590 4.120 -0.004 0.000 0.298 118 V C -1.044 174.875 176.094 -0.292 0.000 1.031 118 V CA -0.946 61.184 62.300 -0.284 0.000 0.871 118 V CB 1.180 32.986 31.823 -0.029 0.000 0.988 118 V HN 0.726 nan 8.190 nan 0.000 0.432 119 Y N 5.372 125.633 120.300 -0.065 0.000 2.487 119 Y HA 0.606 5.152 4.550 -0.007 0.000 0.337 119 Y C -2.043 173.800 175.900 -0.095 0.000 1.076 119 Y CA -3.103 54.956 58.100 -0.070 0.000 1.115 119 Y CB 1.275 39.694 38.460 -0.069 0.000 1.235 119 Y HN 0.404 nan 8.280 nan 0.000 0.468 120 P HA 0.178 nan 4.420 nan 0.000 0.275 120 P C -2.666 174.667 177.300 0.056 0.000 1.266 120 P CA -1.583 61.559 63.100 0.070 0.000 0.793 120 P CB 0.099 31.759 31.700 -0.068 0.000 1.074 121 P HA 0.064 nan 4.420 nan 0.000 0.268 121 P C -1.851 175.426 177.300 -0.038 0.000 1.208 121 P CA -0.867 62.265 63.100 0.055 0.000 0.777 121 P CB -1.104 30.680 31.700 0.139 0.000 0.875 122 P HA -0.234 nan 4.420 nan 0.000 0.216 122 P C 1.341 178.461 177.300 -0.299 0.000 1.154 122 P CA 1.745 64.817 63.100 -0.046 0.000 0.865 122 P CB -0.616 31.113 31.700 0.049 0.000 0.789 123 H N -0.909 117.740 119.070 -0.701 0.000 2.559 123 H HA 0.054 4.608 4.556 -0.003 0.000 0.273 123 H C 0.895 175.916 175.328 -0.512 0.000 1.000 123 H CA 0.957 56.262 56.048 -1.238 0.000 1.195 123 H CB -0.601 28.499 29.762 -1.104 0.000 1.368 123 H HN 0.273 nan 8.280 nan 0.000 0.592 124 Q N 0.301 119.717 119.800 -0.642 0.000 2.149 124 Q HA 0.197 4.535 4.340 -0.004 0.000 0.221 124 Q C 1.713 177.520 176.000 -0.322 0.000 0.807 124 Q CA -0.068 55.451 55.803 -0.473 0.000 1.000 124 Q CB 1.288 29.730 28.738 -0.494 0.000 1.157 124 Q HN 0.165 nan 8.270 nan 0.000 0.487 125 V N -0.104 119.600 119.914 -0.351 0.000 2.490 125 V HA -0.172 3.946 4.120 -0.004 0.000 0.250 125 V C 0.912 176.614 176.094 -0.654 0.000 1.061 125 V CA 1.760 63.741 62.300 -0.532 0.000 1.064 125 V CB -0.200 31.215 31.823 -0.679 0.000 0.670 125 V HN 0.344 nan 8.190 nan 0.000 0.461 126 F N -0.790 119.030 119.950 -0.216 0.000 2.855 126 F HA 0.212 4.738 4.527 -0.001 0.000 0.317 126 F C 1.737 177.043 175.800 -0.824 0.000 1.169 126 F CA -0.175 57.410 58.000 -0.692 0.000 1.299 126 F CB -0.205 38.363 39.000 -0.721 0.000 0.962 126 F HN -0.099 nan 8.300 nan 0.000 0.506 127 T N 0.493 114.840 114.554 -0.346 0.000 2.803 127 T HA -0.216 4.132 4.350 -0.004 0.000 0.269 127 T C 1.954 176.477 174.700 -0.295 0.000 1.052 127 T CA 1.682 63.630 62.100 -0.254 0.000 1.136 127 T CB -0.262 68.509 68.868 -0.161 0.000 0.864 127 T HN 0.658 nan 8.240 nan 0.000 0.467 128 W N 2.372 123.494 121.300 -0.295 0.000 2.468 128 W HA -0.059 4.600 4.660 -0.002 0.000 0.262 128 W C 1.572 177.656 176.519 -0.726 0.000 1.241 128 W CA 1.351 58.470 57.345 -0.377 0.000 1.232 128 W CB -1.663 27.598 29.460 -0.332 0.000 1.124 128 W HN 0.376 nan 8.180 nan 0.000 0.597 129 T N -2.390 111.329 114.554 -1.390 0.000 3.081 129 T HA 0.038 4.386 4.350 -0.004 0.000 0.250 129 T C 1.544 175.790 174.700 -0.757 0.000 1.100 129 T CA 0.411 61.438 62.100 -1.787 0.000 1.038 129 T CB -0.022 67.723 68.868 -1.872 0.000 0.962 129 T HN 0.025 nan 8.240 nan 0.000 0.516 130 Q N -0.282 119.267 119.800 -0.417 0.000 2.378 130 Q HA 0.323 4.660 4.340 -0.004 0.000 0.216 130 Q C 1.612 177.607 176.000 -0.008 0.000 0.892 130 Q CA 0.280 56.000 55.803 -0.138 0.000 0.931 130 Q CB 0.294 28.970 28.738 -0.104 0.000 1.086 130 Q HN 0.470 nan 8.270 nan 0.000 0.528 131 M N -0.376 119.229 119.600 0.008 0.000 2.486 131 M HA 0.074 4.552 4.480 -0.004 0.000 0.264 131 M C 1.292 177.678 176.300 0.143 0.000 1.125 131 M CA 0.395 55.745 55.300 0.082 0.000 1.144 131 M CB -0.074 32.581 32.600 0.091 0.000 1.353 131 M HN 0.149 nan 8.290 nan 0.000 0.466 132 C N -1.963 117.472 119.300 0.225 0.000 3.239 132 C HA 0.568 5.026 4.460 -0.004 0.000 0.317 132 C C -0.341 174.885 174.990 0.393 0.000 1.310 132 C CA -1.697 57.476 59.018 0.259 0.000 1.371 132 C CB 1.544 29.425 27.740 0.235 0.000 1.714 132 C HN 0.393 nan 8.230 nan 0.000 0.473 133 D N 0.533 121.074 120.400 0.235 0.000 2.414 133 D HA 0.045 4.683 4.640 -0.004 0.000 0.242 133 D C 1.061 177.342 176.300 -0.031 0.000 1.129 133 D CA 0.154 54.234 54.000 0.134 0.000 0.885 133 D CB 0.940 41.776 40.800 0.061 0.000 1.198 133 D HN 0.732 nan 8.370 nan 0.000 0.437 134 I N 3.534 123.783 120.570 -0.536 0.000 2.315 134 I HA -0.307 3.861 4.170 -0.004 0.000 0.251 134 I C 2.283 178.187 176.117 -0.356 0.000 1.125 134 I CA 1.491 62.174 61.300 -1.029 0.000 1.392 134 I CB 0.038 37.080 38.000 -1.597 0.000 1.065 134 I HN 0.485 nan 8.210 nan 0.000 0.424 135 K N -0.592 119.713 120.400 -0.158 0.000 2.362 135 K HA -0.136 4.182 4.320 -0.004 0.000 0.200 135 K C 0.796 177.396 176.600 0.001 0.000 1.046 135 K CA 1.485 57.758 56.287 -0.022 0.000 0.952 135 K CB -0.137 32.372 32.500 0.014 0.000 0.753 135 K HN 0.280 nan 8.250 nan 0.000 0.466 136 D N 1.187 121.590 120.400 0.006 0.000 2.363 136 D HA 0.069 4.706 4.640 -0.004 0.000 0.214 136 D C -0.291 176.042 176.300 0.054 0.000 1.093 136 D CA -0.076 53.947 54.000 0.038 0.000 0.837 136 D CB 0.536 41.372 40.800 0.059 0.000 0.948 136 D HN -0.039 nan 8.370 nan 0.000 0.507 137 V N 1.357 121.303 119.914 0.054 0.000 2.599 137 V HA -0.018 4.099 4.120 -0.004 0.000 0.300 137 V C 1.427 177.528 176.094 0.011 0.000 1.034 137 V CA 0.726 63.068 62.300 0.070 0.000 1.115 137 V CB 1.475 33.353 31.823 0.092 0.000 0.934 137 V HN -0.014 nan 8.190 nan 0.000 0.485 138 K N 2.883 123.277 120.400 -0.010 0.000 2.462 138 K HA 0.337 4.655 4.320 -0.004 0.000 0.201 138 K C -0.482 176.065 176.600 -0.088 0.000 1.268 138 K CA 0.257 56.521 56.287 -0.039 0.000 0.933 138 K CB 1.294 33.772 32.500 -0.036 0.000 1.162 138 K HN 0.494 nan 8.250 nan 0.000 0.527 139 V N 1.725 121.579 119.914 -0.099 0.000 2.841 139 V HA 0.378 4.496 4.120 -0.004 0.000 0.310 139 V C -0.934 175.058 176.094 -0.170 0.000 1.090 139 V CA -0.994 61.227 62.300 -0.132 0.000 0.930 139 V CB 2.350 34.160 31.823 -0.021 0.000 1.014 139 V HN -0.225 nan 8.190 nan 0.000 0.425 140 V N 4.980 124.708 119.914 -0.310 0.000 2.443 140 V HA 0.532 4.649 4.120 -0.004 0.000 0.293 140 V C -0.490 175.520 176.094 -0.141 0.000 1.021 140 V CA -0.315 61.837 62.300 -0.247 0.000 0.848 140 V CB 1.721 33.256 31.823 -0.481 0.000 0.998 140 V HN 0.703 nan 8.190 nan 0.000 0.424 141 I N 5.835 126.355 120.570 -0.085 0.000 2.330 141 I HA 0.416 4.583 4.170 -0.004 0.000 0.289 141 I C -0.462 175.608 176.117 -0.079 0.000 1.001 141 I CA -0.406 60.790 61.300 -0.173 0.000 1.193 141 I CB 1.448 39.338 38.000 -0.183 0.000 1.345 141 I HN 0.346 nan 8.210 nan 0.000 0.461 142 L N 6.216 127.393 121.223 -0.076 0.000 2.265 142 L HA 0.555 4.892 4.340 -0.004 0.000 0.288 142 L C 0.779 177.667 176.870 0.029 0.000 1.058 142 L CA -0.245 54.590 54.840 -0.008 0.000 0.809 142 L CB 1.136 43.219 42.059 0.041 0.000 1.179 142 L HN 0.675 nan 8.230 nan 0.000 0.429 143 G N 1.551 110.322 108.800 -0.048 0.000 2.705 143 G HA2 0.396 4.354 3.960 -0.004 0.000 0.299 143 G HA3 0.396 4.354 3.960 -0.004 0.000 0.299 143 G C -0.281 174.557 174.900 -0.104 0.000 1.315 143 G CA -0.215 44.799 45.100 -0.143 0.000 1.045 143 G HN 0.612 nan 8.290 nan 0.000 0.517 144 Q N -1.447 118.201 119.800 -0.254 0.000 2.453 144 Q HA 0.199 4.537 4.340 -0.004 0.000 0.192 144 Q C -0.517 175.275 176.000 -0.346 0.000 0.965 144 Q CA -0.103 55.450 55.803 -0.417 0.000 0.836 144 Q CB 0.388 28.712 28.738 -0.689 0.000 1.069 144 Q HN 0.467 nan 8.270 nan 0.000 0.594 145 D N 0.841 121.031 120.400 -0.350 0.000 2.181 145 D HA 0.360 4.998 4.640 -0.004 0.000 0.248 145 D C -2.530 173.580 176.300 -0.317 0.000 1.020 145 D CA -2.023 51.818 54.000 -0.265 0.000 0.891 145 D CB 1.601 42.286 40.800 -0.191 0.000 1.187 145 D HN 0.024 nan 8.370 nan 0.000 0.443 146 P HA 0.095 nan 4.420 nan 0.000 0.272 146 P C -0.690 176.486 177.300 -0.206 0.000 1.230 146 P CA -0.162 62.771 63.100 -0.278 0.000 0.788 146 P CB 0.208 31.802 31.700 -0.177 0.000 0.949 147 Y N 1.133 121.334 120.300 -0.166 0.000 2.702 147 Y HA -0.040 4.507 4.550 -0.004 0.000 0.336 147 Y C 2.118 177.929 175.900 -0.148 0.000 1.235 147 Y CA 0.827 58.796 58.100 -0.217 0.000 1.492 147 Y CB -0.155 38.172 38.460 -0.222 0.000 1.308 147 Y HN 0.523 nan 8.280 nan 0.000 0.589 148 H N 0.377 119.523 119.070 0.126 0.000 2.672 148 H HA 0.369 4.929 4.556 0.008 0.000 0.277 148 H C 0.513 175.880 175.328 0.065 0.000 1.074 148 H CA 0.191 56.310 56.048 0.118 0.000 1.173 148 H CB 0.189 29.982 29.762 0.051 0.000 1.558 148 H HN 0.689 nan 8.280 nan 0.000 0.539 149 G N 2.082 110.807 108.800 -0.124 0.000 2.451 149 G HA2 0.387 4.345 3.960 -0.004 0.000 0.303 149 G HA3 0.387 4.345 3.960 -0.004 0.000 0.303 149 G C -2.811 171.822 174.900 -0.445 0.000 1.166 149 G CA -1.611 43.399 45.100 -0.151 0.000 0.884 149 G HN 0.019 nan 8.290 nan 0.000 0.514 150 P HA 0.073 nan 4.420 nan 0.000 0.265 150 P C 0.172 177.245 177.300 -0.378 0.000 1.193 150 P CA 0.320 63.196 63.100 -0.374 0.000 0.765 150 P CB 0.355 32.039 31.700 -0.026 0.000 0.823 151 N N -0.473 117.974 118.700 -0.422 0.000 2.900 151 N HA -0.252 4.486 4.740 -0.004 0.000 0.240 151 N C 0.806 176.166 175.510 -0.249 0.000 0.953 151 N CA 0.973 53.870 53.050 -0.254 0.000 0.950 151 N CB -1.288 37.108 38.487 -0.153 0.000 1.102 151 N HN 0.579 nan 8.380 nan 0.000 0.593 152 Q N 0.301 119.905 119.800 -0.326 0.000 2.042 152 Q HA 0.300 4.638 4.340 -0.004 0.000 0.194 152 Q C 0.822 176.804 176.000 -0.030 0.000 0.978 152 Q CA 0.926 56.582 55.803 -0.245 0.000 0.828 152 Q CB 0.198 28.717 28.738 -0.365 0.000 0.901 152 Q HN 0.407 nan 8.270 nan 0.000 0.461 153 A N 1.549 124.362 122.820 -0.012 0.000 2.488 153 A HA 0.096 4.414 4.320 -0.004 0.000 0.249 153 A C -0.177 177.453 177.584 0.078 0.000 1.083 153 A CA 0.240 52.327 52.037 0.084 0.000 0.768 153 A CB -0.363 18.647 19.000 0.017 0.000 1.017 153 A HN 0.650 nan 8.150 nan 0.000 0.496 154 H N 0.006 119.043 119.070 -0.056 0.000 2.865 154 H HA 0.490 5.043 4.556 -0.004 0.000 0.247 154 H C 0.724 175.990 175.328 -0.103 0.000 1.181 154 H CA 0.224 56.210 56.048 -0.102 0.000 0.975 154 H CB 0.061 29.767 29.762 -0.093 0.000 1.899 154 H HN 1.379 nan 8.280 nan 0.000 0.651 155 G N 0.653 109.281 108.800 -0.288 0.000 2.179 155 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.220 155 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.220 155 G C -0.328 174.476 174.900 -0.159 0.000 0.990 155 G CA 0.061 45.039 45.100 -0.205 0.000 0.646 155 G HN 0.343 nan 8.290 nan 0.000 0.517 156 L N 1.298 122.311 121.223 -0.349 0.000 2.356 156 L HA 0.494 4.832 4.340 -0.004 0.000 0.277 156 L C 1.444 178.209 176.870 -0.174 0.000 0.996 156 L CA -1.081 53.634 54.840 -0.208 0.000 0.822 156 L CB 1.848 43.779 42.059 -0.214 0.000 1.256 156 L HN 0.481 nan 8.230 nan 0.000 0.413 157 C N 1.043 120.253 119.300 -0.150 0.000 2.611 157 C HA 0.272 4.730 4.460 -0.004 0.000 0.416 157 C C 1.302 176.267 174.990 -0.041 0.000 1.366 157 C CA -0.201 58.660 59.018 -0.263 0.000 1.761 157 C CB -1.034 26.520 27.740 -0.311 0.000 2.619 157 C HN 0.964 nan 8.230 nan 0.000 0.606 158 F N 0.370 120.240 119.950 -0.134 0.000 2.635 158 F HA -0.228 4.300 4.527 0.001 0.000 0.502 158 F C 1.482 177.436 175.800 0.256 0.000 0.538 158 F CA 1.489 59.514 58.000 0.040 0.000 1.064 158 F CB -1.645 37.417 39.000 0.103 0.000 1.751 158 F HN 0.905 nan 8.300 nan 0.000 0.268 159 S N 0.413 116.322 115.700 0.348 0.000 2.584 159 S HA 0.619 5.087 4.470 -0.004 0.000 0.273 159 S C -0.328 174.517 174.600 0.409 0.000 1.311 159 S CA 0.088 58.486 58.200 0.329 0.000 1.034 159 S CB 1.236 64.622 63.200 0.310 0.000 0.939 159 S HN 0.634 nan 8.310 nan 0.000 0.513 160 V N 3.065 123.120 119.914 0.235 0.000 2.686 160 V HA 0.572 4.690 4.120 -0.004 0.000 0.306 160 V C -0.618 175.431 176.094 -0.075 0.000 1.065 160 V CA -1.029 61.310 62.300 0.064 0.000 0.894 160 V CB 1.291 33.051 31.823 -0.106 0.000 1.004 160 V HN 0.891 nan 8.190 nan 0.000 0.424 161 Q N 2.567 122.185 119.800 -0.303 0.000 2.394 161 Q HA 0.406 4.744 4.340 -0.004 0.000 0.248 161 Q C 0.029 175.932 176.000 -0.162 0.000 0.992 161 Q CA -0.438 55.165 55.803 -0.334 0.000 0.888 161 Q CB 1.018 29.485 28.738 -0.452 0.000 1.257 161 Q HN 0.684 nan 8.270 nan 0.000 0.462 162 R N 2.043 122.459 120.500 -0.140 0.000 2.638 162 R HA -0.036 4.302 4.340 -0.004 0.000 0.268 162 R C -1.570 174.677 176.300 -0.089 0.000 1.006 162 R CA -0.527 55.517 56.100 -0.093 0.000 1.088 162 R CB -0.075 30.149 30.300 -0.127 0.000 0.950 162 R HN 0.488 nan 8.270 nan 0.000 0.419 163 P HA 0.092 nan 4.420 nan 0.000 0.259 163 P C -0.420 176.863 177.300 -0.028 0.000 1.530 163 P CA -0.049 63.031 63.100 -0.032 0.000 1.022 163 P CB 0.399 32.082 31.700 -0.029 0.000 1.514 164 V N 4.058 123.941 119.914 -0.052 0.000 2.540 164 V HA 0.070 4.187 4.120 -0.004 0.000 0.297 164 V C -1.709 174.363 176.094 -0.037 0.000 1.024 164 V CA -1.012 61.247 62.300 -0.068 0.000 1.105 164 V CB -0.213 31.539 31.823 -0.119 0.000 0.938 164 V HN 0.186 nan 8.190 nan 0.000 0.482 165 P HA 0.194 nan 4.420 nan 0.000 0.268 165 P C -2.675 174.609 177.300 -0.027 0.000 1.204 165 P CA -1.579 61.520 63.100 -0.002 0.000 0.768 165 P CB -0.131 31.562 31.700 -0.012 0.000 0.842 166 P HA 0.120 nan 4.420 nan 0.000 0.261 166 P C -2.222 175.050 177.300 -0.047 0.000 1.183 166 P CA -0.504 62.592 63.100 -0.008 0.000 0.761 166 P CB -0.919 30.824 31.700 0.073 0.000 0.785 167 P HA 0.061 nan 4.420 nan 0.000 0.271 167 P C -1.782 175.517 177.300 -0.000 0.000 1.233 167 P CA -1.179 61.867 63.100 -0.090 0.000 0.789 167 P CB -0.516 31.078 31.700 -0.177 0.000 0.951 168 P HA -0.182 nan 4.420 nan 0.000 0.216 168 P C 1.415 178.710 177.300 -0.009 0.000 1.153 168 P CA 1.806 64.920 63.100 0.023 0.000 0.858 168 P CB -0.209 31.511 31.700 0.033 0.000 0.789 169 S N -0.716 115.001 115.700 0.029 0.000 2.359 169 S HA -0.153 4.314 4.470 -0.004 0.000 0.224 169 S C 1.765 176.249 174.600 -0.193 0.000 1.035 169 S CA 1.055 59.221 58.200 -0.057 0.000 1.018 169 S CB -1.125 62.192 63.200 0.195 0.000 0.876 169 S HN 0.062 nan 8.310 nan 0.000 0.448 170 L N 2.167 123.339 121.223 -0.085 0.000 2.056 170 L HA -0.026 4.312 4.340 -0.004 0.000 0.207 170 L C 2.195 178.834 176.870 -0.386 0.000 1.078 170 L CA 1.727 56.400 54.840 -0.279 0.000 0.749 170 L CB -0.722 41.203 42.059 -0.224 0.000 0.901 170 L HN 0.113 nan 8.230 nan 0.000 0.433 171 E N -0.042 120.071 120.200 -0.146 0.000 2.085 171 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 171 E C 1.948 178.589 176.600 0.067 0.000 0.994 171 E CA 1.239 57.661 56.400 0.037 0.000 0.801 171 E CB -0.417 29.356 29.700 0.122 0.000 0.743 171 E HN 0.579 nan 8.360 nan 0.000 0.453 172 N N 0.766 119.448 118.700 -0.030 0.000 2.188 172 N HA -0.086 4.652 4.740 -0.004 0.000 0.184 172 N C 2.108 177.642 175.510 0.041 0.000 1.018 172 N CA 0.613 53.662 53.050 -0.002 0.000 0.858 172 N CB -0.336 37.935 38.487 -0.360 0.000 0.989 172 N HN 0.211 nan 8.380 nan 0.000 0.426 173 I N 0.283 120.740 120.570 -0.187 0.000 2.127 173 I HA -0.317 3.851 4.170 -0.004 0.000 0.241 173 I C 1.826 177.941 176.117 -0.004 0.000 1.075 173 I CA 1.192 62.453 61.300 -0.065 0.000 1.334 173 I CB -0.331 37.535 38.000 -0.223 0.000 1.040 173 I HN 0.070 nan 8.210 nan 0.000 0.405 174 Y N 0.956 121.210 120.300 -0.076 0.000 2.224 174 Y HA -0.267 4.283 4.550 -0.001 0.000 0.289 174 Y C 2.534 178.429 175.900 -0.009 0.000 1.146 174 Y CA 1.210 59.260 58.100 -0.083 0.000 1.182 174 Y CB -0.923 37.509 38.460 -0.047 0.000 0.983 174 Y HN 0.115 nan 8.280 nan 0.000 0.524 175 K N 0.760 121.311 120.400 0.251 0.000 2.026 175 K HA -0.209 4.109 4.320 -0.004 0.000 0.208 175 K C 2.075 178.728 176.600 0.088 0.000 1.048 175 K CA 1.748 58.143 56.287 0.180 0.000 0.929 175 K CB -0.237 32.395 32.500 0.220 0.000 0.713 175 K HN 0.109 nan 8.250 nan 0.000 0.439 176 E N 0.404 120.721 120.200 0.193 0.000 2.077 176 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 176 E C 1.886 178.428 176.600 -0.097 0.000 0.989 176 E CA 1.461 57.912 56.400 0.086 0.000 0.800 176 E CB -0.350 29.427 29.700 0.129 0.000 0.746 176 E HN 0.388 nan 8.360 nan 0.000 0.452 177 L N 0.500 121.530 121.223 -0.322 0.000 2.083 177 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 177 L C 2.524 179.203 176.870 -0.319 0.000 1.083 177 L CA 1.513 55.943 54.840 -0.683 0.000 0.752 177 L CB -0.511 40.625 42.059 -1.538 0.000 0.899 177 L HN 0.261 nan 8.230 nan 0.000 0.433 178 S N -1.790 113.875 115.700 -0.060 0.000 2.447 178 S HA -0.156 4.312 4.470 -0.004 0.000 0.233 178 S C 1.863 176.496 174.600 0.056 0.000 1.006 178 S CA 1.333 59.620 58.200 0.146 0.000 0.957 178 S CB -0.593 62.712 63.200 0.175 0.000 0.773 178 S HN 0.593 nan 8.310 nan 0.000 0.507 179 T N -2.311 112.237 114.554 -0.011 0.000 3.023 179 T HA 0.142 4.490 4.350 -0.004 0.000 0.249 179 T C 1.439 176.126 174.700 -0.022 0.000 1.050 179 T CA 0.716 62.802 62.100 -0.023 0.000 1.088 179 T CB -0.295 68.537 68.868 -0.060 0.000 0.946 179 T HN 0.296 nan 8.240 nan 0.000 0.480 180 D N 1.008 121.385 120.400 -0.040 0.000 2.149 180 D HA 0.046 4.684 4.640 -0.004 0.000 0.206 180 D C 0.299 176.600 176.300 0.002 0.000 0.967 180 D CA 0.438 54.421 54.000 -0.028 0.000 0.848 180 D CB -0.017 40.769 40.800 -0.023 0.000 0.998 180 D HN 0.297 nan 8.370 nan 0.000 0.474 181 I N 2.102 122.671 120.570 -0.000 0.000 2.330 181 I HA 0.140 4.308 4.170 -0.004 0.000 0.286 181 I C 1.346 177.537 176.117 0.123 0.000 1.025 181 I CA -0.218 61.131 61.300 0.081 0.000 1.197 181 I CB 0.903 38.974 38.000 0.118 0.000 1.358 181 I HN 0.113 nan 8.210 nan 0.000 0.467 182 E N 4.246 124.505 120.200 0.097 0.000 2.070 182 E HA -0.230 4.117 4.350 -0.004 0.000 0.197 182 E C 0.533 177.192 176.600 0.098 0.000 1.004 182 E CA 1.718 58.166 56.400 0.081 0.000 0.805 182 E CB 0.424 30.160 29.700 0.059 0.000 0.744 182 E HN 0.550 nan 8.360 nan 0.000 0.451 183 D N -0.582 119.887 120.400 0.115 0.000 2.339 183 D HA -0.024 4.614 4.640 -0.004 0.000 0.217 183 D C -0.214 176.147 176.300 0.101 0.000 1.050 183 D CA -0.066 53.987 54.000 0.089 0.000 0.856 183 D CB -0.039 40.803 40.800 0.070 0.000 0.922 183 D HN 0.112 nan 8.370 nan 0.000 0.518 184 F N 2.823 122.790 119.950 0.027 0.000 2.543 184 F HA 0.094 4.619 4.527 -0.004 0.000 0.375 184 F C 0.148 175.937 175.800 -0.019 0.000 1.075 184 F CA -0.429 57.579 58.000 0.014 0.000 1.225 184 F CB 0.571 39.579 39.000 0.013 0.000 1.099 184 F HN -0.274 nan 8.300 nan 0.000 0.561 185 V N 3.905 123.456 119.914 -0.605 0.000 2.823 185 V HA 0.331 4.449 4.120 -0.004 0.000 0.312 185 V C -0.150 175.532 176.094 -0.687 0.000 1.072 185 V CA -1.082 60.985 62.300 -0.389 0.000 0.937 185 V CB 1.310 33.012 31.823 -0.201 0.000 1.013 185 V HN 0.788 nan 8.190 nan 0.000 0.430 186 H N 6.300 125.125 119.070 -0.410 0.000 3.216 186 H HA 0.085 4.638 4.556 -0.004 0.000 0.283 186 H C -1.496 173.520 175.328 -0.521 0.000 0.921 186 H CA -0.397 55.376 56.048 -0.458 0.000 1.419 186 H CB 1.508 31.159 29.762 -0.186 0.000 1.460 186 H HN 0.648 nan 8.280 nan 0.000 0.553 187 P HA 0.007 nan 4.420 nan 0.000 0.234 187 P C 0.827 178.029 177.300 -0.164 0.000 1.167 187 P CA 1.198 64.028 63.100 -0.450 0.000 0.763 187 P CB 0.310 31.564 31.700 -0.743 0.000 0.835 188 G N 0.518 109.403 108.800 0.142 0.000 2.148 188 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.254 188 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.254 188 G C 0.173 175.190 174.900 0.195 0.000 0.981 188 G CA 0.413 45.602 45.100 0.150 0.000 0.670 188 G HN 0.774 nan 8.290 nan 0.000 0.528 189 H N -3.809 115.361 119.070 0.166 0.000 2.981 189 H HA 0.586 5.139 4.556 -0.004 0.000 0.327 189 H C 0.570 176.006 175.328 0.180 0.000 1.342 189 H CA -0.364 55.757 56.048 0.121 0.000 1.123 189 H CB 1.312 31.093 29.762 0.032 0.000 1.851 189 H HN 0.587 nan 8.280 nan 0.000 0.531 190 G N 0.034 108.996 108.800 0.271 0.000 3.575 190 G HA2 0.010 3.968 3.960 -0.004 0.000 0.273 190 G HA3 0.010 3.968 3.960 -0.004 0.000 0.273 190 G C -0.340 174.673 174.900 0.189 0.000 1.053 190 G CA -0.068 45.138 45.100 0.176 0.000 0.803 190 G HN 0.589 nan 8.290 nan 0.000 0.528 191 D N 1.077 121.708 120.400 0.385 0.000 2.339 191 D HA 0.167 4.805 4.640 -0.004 0.000 0.241 191 D C 1.188 177.567 176.300 0.132 0.000 1.183 191 D CA -0.354 53.773 54.000 0.213 0.000 0.859 191 D CB 0.935 41.767 40.800 0.052 0.000 1.067 191 D HN 0.061 nan 8.370 nan 0.000 0.484 192 L N 2.877 124.135 121.223 0.059 0.000 2.629 192 L HA 0.039 4.377 4.340 -0.004 0.000 0.230 192 L C 2.062 178.956 176.870 0.040 0.000 1.151 192 L CA -0.192 54.560 54.840 -0.148 0.000 0.924 192 L CB -0.095 41.870 42.059 -0.158 0.000 1.137 192 L HN 0.258 nan 8.230 nan 0.000 0.457 193 S N 0.980 116.752 115.700 0.120 0.000 2.387 193 S HA -0.190 4.278 4.470 -0.004 0.000 0.230 193 S C 2.141 176.830 174.600 0.149 0.000 1.035 193 S CA 1.640 59.927 58.200 0.145 0.000 1.014 193 S CB -0.325 62.950 63.200 0.125 0.000 0.836 193 S HN 0.676 nan 8.310 nan 0.000 0.466 194 G N 0.175 109.051 108.800 0.128 0.000 2.432 194 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.219 194 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.219 194 G C 0.982 176.069 174.900 0.312 0.000 1.135 194 G CA 0.690 45.896 45.100 0.176 0.000 0.767 194 G HN 0.463 nan 8.290 nan 0.000 0.550 195 W N 0.922 122.310 121.300 0.146 0.000 2.407 195 W HA 0.244 4.901 4.660 -0.006 0.000 0.305 195 W C 2.900 179.473 176.519 0.089 0.000 1.196 195 W CA 0.367 57.777 57.345 0.109 0.000 1.311 195 W CB -1.261 28.328 29.460 0.214 0.000 1.135 195 W HN 0.289 nan 8.180 nan 0.000 0.514 196 A N 0.767 123.804 122.820 0.361 0.000 1.917 196 A HA -0.255 4.062 4.320 -0.004 0.000 0.219 196 A C 2.008 179.709 177.584 0.196 0.000 1.182 196 A CA 2.274 54.461 52.037 0.250 0.000 0.633 196 A CB -0.832 18.288 19.000 0.199 0.000 0.819 196 A HN 0.321 nan 8.150 nan 0.000 0.448 197 K N -0.562 119.943 120.400 0.174 0.000 2.209 197 K HA -0.146 4.172 4.320 -0.004 0.000 0.204 197 K C 1.830 178.501 176.600 0.117 0.000 1.048 197 K CA 1.448 57.817 56.287 0.137 0.000 0.940 197 K CB -0.129 32.443 32.500 0.118 0.000 0.729 197 K HN 0.636 nan 8.250 nan 0.000 0.451 198 Q N -0.620 119.247 119.800 0.113 0.000 2.403 198 Q HA 0.058 4.396 4.340 -0.004 0.000 0.203 198 Q C 0.528 176.549 176.000 0.035 0.000 0.932 198 Q CA 0.425 56.258 55.803 0.050 0.000 0.945 198 Q CB 0.817 29.552 28.738 -0.005 0.000 1.045 198 Q HN 0.494 nan 8.270 nan 0.000 0.511 199 G N 0.540 109.394 108.800 0.090 0.000 2.130 199 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.216 199 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.216 199 G C -0.055 174.893 174.900 0.079 0.000 0.999 199 G CA -0.230 44.929 45.100 0.098 0.000 0.686 199 G HN 0.198 nan 8.290 nan 0.000 0.515 200 V N 1.611 121.584 119.914 0.099 0.000 2.339 200 V HA 0.471 4.589 4.120 -0.004 0.000 0.261 200 V C 0.759 176.965 176.094 0.187 0.000 1.058 200 V CA -0.587 61.783 62.300 0.116 0.000 0.897 200 V CB 1.171 33.084 31.823 0.151 0.000 1.052 200 V HN 0.473 nan 8.190 nan 0.000 0.480 201 L N 7.390 128.703 121.223 0.150 0.000 2.369 201 L HA 0.329 4.667 4.340 -0.004 0.000 0.279 201 L C -0.077 176.862 176.870 0.115 0.000 1.108 201 L CA 0.542 55.486 54.840 0.174 0.000 0.852 201 L CB 0.316 42.501 42.059 0.209 0.000 1.169 201 L HN 0.533 nan 8.230 nan 0.000 0.452 202 L N 7.017 128.312 121.223 0.120 0.000 2.494 202 L HA 0.330 4.667 4.340 -0.004 0.000 0.251 202 L C -0.679 176.144 176.870 -0.078 0.000 1.119 202 L CA -0.378 54.514 54.840 0.087 0.000 1.026 202 L CB 0.620 42.782 42.059 0.172 0.000 1.370 202 L HN 0.499 nan 8.230 nan 0.000 0.426 203 L N 2.505 123.630 121.223 -0.163 0.000 2.262 203 L HA 0.451 4.788 4.340 -0.004 0.000 0.288 203 L C 0.042 176.717 176.870 -0.324 0.000 1.035 203 L CA -0.050 54.555 54.840 -0.392 0.000 0.820 203 L CB 0.672 42.479 42.059 -0.421 0.000 1.204 203 L HN 0.309 nan 8.230 nan 0.000 0.424 204 N N 3.217 121.685 118.700 -0.388 0.000 2.508 204 N HA 0.194 4.932 4.740 -0.004 0.000 0.264 204 N C 0.793 176.161 175.510 -0.237 0.000 1.216 204 N CA 0.583 53.445 53.050 -0.313 0.000 0.943 204 N CB 1.775 40.049 38.487 -0.355 0.000 1.113 204 N HN 0.797 nan 8.380 nan 0.000 0.447 205 A N 1.953 124.721 122.820 -0.087 0.000 1.968 205 A HA 0.039 4.356 4.320 -0.004 0.000 0.217 205 A C 0.653 178.286 177.584 0.082 0.000 1.169 205 A CA 0.887 52.962 52.037 0.063 0.000 0.638 205 A CB 0.224 19.408 19.000 0.306 0.000 0.812 205 A HN 0.402 nan 8.150 nan 0.000 0.446 206 V N 0.587 120.483 119.914 -0.030 0.000 2.448 206 V HA 0.301 4.419 4.120 -0.004 0.000 0.295 206 V C 0.594 176.450 176.094 -0.397 0.000 1.025 206 V CA -0.322 61.950 62.300 -0.047 0.000 0.859 206 V CB 1.549 33.408 31.823 0.060 0.000 0.988 206 V HN 0.429 nan 8.190 nan 0.000 0.431 207 L N 3.541 124.143 121.223 -1.035 0.000 2.640 207 L HA 0.234 4.571 4.340 -0.004 0.000 0.230 207 L C 0.842 177.280 176.870 -0.720 0.000 1.123 207 L CA 0.382 54.579 54.840 -1.072 0.000 0.900 207 L CB 0.392 41.545 42.059 -1.508 0.000 1.146 207 L HN 0.862 nan 8.230 nan 0.000 0.484 208 T N -3.112 111.204 114.554 -0.397 0.000 2.883 208 T HA 0.682 5.029 4.350 -0.004 0.000 0.296 208 T C -0.872 173.816 174.700 -0.020 0.000 1.117 208 T CA -0.761 61.348 62.100 0.016 0.000 1.006 208 T CB 2.876 72.006 68.868 0.436 0.000 1.191 208 T HN -0.217 nan 8.240 nan 0.000 0.508 209 V N 0.336 120.109 119.914 -0.236 0.000 2.969 209 V HA 0.596 4.713 4.120 -0.004 0.000 0.304 209 V C -0.756 175.017 176.094 -0.535 0.000 1.192 209 V CA -1.067 60.966 62.300 -0.445 0.000 0.962 209 V CB 2.213 33.958 31.823 -0.130 0.000 1.045 209 V HN 1.113 nan 8.190 nan 0.000 0.428 210 R N 3.707 123.833 120.500 -0.624 0.000 2.491 210 R HA 0.603 4.940 4.340 -0.004 0.000 0.283 210 R C 0.408 176.547 176.300 -0.268 0.000 1.072 210 R CA 0.444 56.318 56.100 -0.376 0.000 1.048 210 R CB 1.057 31.173 30.300 -0.306 0.000 0.983 210 R HN 1.093 nan 8.270 nan 0.000 0.450 211 A N 3.947 126.555 122.820 -0.354 0.000 2.584 211 A HA -0.058 4.260 4.320 -0.004 0.000 0.239 211 A C 0.227 177.728 177.584 -0.139 0.000 1.043 211 A CA 0.612 52.439 52.037 -0.350 0.000 0.756 211 A CB -0.135 18.581 19.000 -0.474 0.000 0.963 211 A HN 1.132 nan 8.150 nan 0.000 0.511 212 H N -0.069 119.090 119.070 0.149 0.000 3.395 212 H HA -0.150 4.401 4.556 -0.008 0.000 0.222 212 H C -0.242 174.927 175.328 -0.265 0.000 1.099 212 H CA 1.703 57.768 56.048 0.030 0.000 1.182 212 H CB -1.568 28.226 29.762 0.052 0.000 1.188 212 H HN 0.890 nan 8.280 nan 0.000 0.317 213 Q N 0.204 119.870 119.800 -0.223 0.000 2.607 213 Q HA 0.630 4.968 4.340 -0.004 0.000 0.247 213 Q C 0.097 175.928 176.000 -0.281 0.000 1.033 213 Q CA 0.032 55.689 55.803 -0.243 0.000 0.769 213 Q CB 1.738 30.387 28.738 -0.148 0.000 1.169 213 Q HN 0.399 nan 8.270 nan 0.000 0.508 214 A N 2.480 125.042 122.820 -0.430 0.000 2.565 214 A HA -0.015 4.303 4.320 -0.004 0.000 0.237 214 A C 0.722 178.249 177.584 -0.094 0.000 1.053 214 A CA 0.254 52.180 52.037 -0.184 0.000 0.755 214 A CB 0.029 18.964 19.000 -0.108 0.000 0.980 214 A HN 0.920 nan 8.150 nan 0.000 0.506 215 N N 0.379 119.048 118.700 -0.052 0.000 2.828 215 N HA -0.237 4.501 4.740 -0.004 0.000 0.248 215 N C 1.105 176.629 175.510 0.023 0.000 1.044 215 N CA 1.520 54.556 53.050 -0.024 0.000 0.851 215 N CB -1.941 36.525 38.487 -0.035 0.000 1.136 215 N HN 1.073 nan 8.380 nan 0.000 0.572 216 S N -0.980 114.726 115.700 0.010 0.000 2.423 216 S HA -0.103 4.365 4.470 -0.004 0.000 0.231 216 S C 1.068 175.874 174.600 0.342 0.000 1.014 216 S CA 0.887 59.140 58.200 0.088 0.000 0.965 216 S CB -0.327 62.867 63.200 -0.010 0.000 0.785 216 S HN 0.655 nan 8.310 nan 0.000 0.495 217 H N 0.380 119.538 119.070 0.147 0.000 2.505 217 H HA 0.364 4.911 4.556 -0.015 0.000 0.286 217 H C 0.165 175.589 175.328 0.160 0.000 1.072 217 H CA -0.566 55.636 56.048 0.256 0.000 1.141 217 H CB 0.353 30.370 29.762 0.425 0.000 1.550 217 H HN 0.307 nan 8.280 nan 0.000 0.547 218 K N 1.783 122.298 120.400 0.192 0.000 2.382 218 K HA -0.071 4.247 4.320 -0.004 0.000 0.275 218 K C 0.181 176.816 176.600 0.057 0.000 1.009 218 K CA 0.100 56.462 56.287 0.125 0.000 0.970 218 K CB 0.440 32.985 32.500 0.074 0.000 0.934 218 K HN 0.233 nan 8.250 nan 0.000 0.479 219 E N 2.306 122.549 120.200 0.072 0.000 2.389 219 E HA -0.237 4.110 4.350 -0.004 0.000 0.243 219 E C -0.334 176.213 176.600 -0.089 0.000 1.154 219 E CA 0.582 56.990 56.400 0.014 0.000 0.723 219 E CB -0.638 29.066 29.700 0.007 0.000 1.261 219 E HN 0.622 nan 8.360 nan 0.000 0.390 220 R N -0.934 119.487 120.500 -0.132 0.000 2.476 220 R HA 0.264 4.601 4.340 -0.004 0.000 0.276 220 R C 1.527 177.679 176.300 -0.246 0.000 0.941 220 R CA 0.699 56.583 56.100 -0.360 0.000 1.088 220 R CB 1.257 31.089 30.300 -0.780 0.000 1.216 220 R HN 0.352 nan 8.270 nan 0.000 0.533 221 G N -0.423 108.340 108.800 -0.061 0.000 2.705 221 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.193 221 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.193 221 G C 0.796 175.835 174.900 0.232 0.000 1.015 221 G CA -0.266 44.883 45.100 0.081 0.000 0.743 221 G HN 0.305 nan 8.290 nan 0.000 0.476 222 W N 1.354 122.799 121.300 0.241 0.000 2.363 222 W HA 0.181 4.831 4.660 -0.017 0.000 0.296 222 W C 2.434 179.144 176.519 0.319 0.000 1.212 222 W CA 1.350 58.891 57.345 0.326 0.000 1.260 222 W CB 0.063 29.667 29.460 0.241 0.000 1.131 222 W HN 0.345 nan 8.180 nan 0.000 0.530 223 E N 0.056 120.513 120.200 0.428 0.000 2.085 223 E HA -0.308 4.040 4.350 -0.004 0.000 0.194 223 E C 1.929 178.649 176.600 0.200 0.000 0.994 223 E CA 1.770 58.332 56.400 0.269 0.000 0.801 223 E CB -0.559 29.247 29.700 0.177 0.000 0.743 223 E HN 0.352 nan 8.360 nan 0.000 0.453 224 Q N -0.665 119.211 119.800 0.126 0.000 2.084 224 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 224 Q C 1.936 178.051 176.000 0.192 0.000 0.978 224 Q CA 1.302 57.074 55.803 -0.053 0.000 0.844 224 Q CB -0.182 28.206 28.738 -0.582 0.000 0.898 224 Q HN 0.329 nan 8.270 nan 0.000 0.426 225 F N 1.048 121.247 119.950 0.415 0.000 2.102 225 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 225 F C 2.380 178.480 175.800 0.500 0.000 1.105 225 F CA 2.108 60.512 58.000 0.673 0.000 1.239 225 F CB -0.751 38.853 39.000 1.006 0.000 0.991 225 F HN 0.220 nan 8.300 nan 0.000 0.474 226 T N -2.783 111.965 114.554 0.323 0.000 2.951 226 T HA -0.129 4.219 4.350 -0.004 0.000 0.268 226 T C 1.654 176.367 174.700 0.021 0.000 1.073 226 T CA 1.226 63.363 62.100 0.062 0.000 1.134 226 T CB -0.611 68.306 68.868 0.083 0.000 0.884 226 T HN 0.168 nan 8.240 nan 0.000 0.479 227 D N 2.202 122.642 120.400 0.066 0.000 2.123 227 D HA -0.017 4.621 4.640 -0.004 0.000 0.196 227 D C 2.466 178.790 176.300 0.040 0.000 0.992 227 D CA 1.549 55.568 54.000 0.031 0.000 0.833 227 D CB -0.687 40.123 40.800 0.017 0.000 0.954 227 D HN 0.567 nan 8.370 nan 0.000 0.455 228 A N 0.509 123.361 122.820 0.053 0.000 1.940 228 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 228 A C 2.539 180.178 177.584 0.092 0.000 1.176 228 A CA 1.348 53.433 52.037 0.079 0.000 0.631 228 A CB -0.680 18.392 19.000 0.119 0.000 0.814 228 A HN 0.163 nan 8.150 nan 0.000 0.446 229 V N -0.509 119.407 119.914 0.004 0.000 2.307 229 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 229 V C 2.558 178.779 176.094 0.211 0.000 1.045 229 V CA 1.958 64.327 62.300 0.115 0.000 1.024 229 V CB -0.859 30.987 31.823 0.038 0.000 0.651 229 V HN 0.367 nan 8.190 nan 0.000 0.449 230 V N -0.318 119.675 119.914 0.130 0.000 2.343 230 V HA -0.257 3.861 4.120 -0.004 0.000 0.247 230 V C 2.684 178.852 176.094 0.123 0.000 1.051 230 V CA 2.346 64.733 62.300 0.145 0.000 1.036 230 V CB -0.708 31.149 31.823 0.057 0.000 0.654 230 V HN 0.605 nan 8.190 nan 0.000 0.451 231 S N -1.478 114.280 115.700 0.095 0.000 2.368 231 S HA -0.284 4.183 4.470 -0.004 0.000 0.225 231 S C 1.671 176.337 174.600 0.110 0.000 1.030 231 S CA 2.055 60.297 58.200 0.070 0.000 0.999 231 S CB -0.482 62.755 63.200 0.063 0.000 0.844 231 S HN 0.713 nan 8.310 nan 0.000 0.459 232 W N 1.668 122.982 121.300 0.023 0.000 2.335 232 W HA -0.075 4.582 4.660 -0.005 0.000 0.311 232 W C 1.889 178.411 176.519 0.005 0.000 1.213 232 W CA 1.547 58.900 57.345 0.013 0.000 1.274 232 W CB -0.439 29.035 29.460 0.025 0.000 1.148 232 W HN 0.291 nan 8.180 nan 0.000 0.498 233 L N 0.482 121.933 121.223 0.381 0.000 2.046 233 L HA -0.281 4.057 4.340 -0.004 0.000 0.208 233 L C 2.356 179.246 176.870 0.034 0.000 1.077 233 L CA 1.866 56.841 54.840 0.225 0.000 0.747 233 L CB -1.256 40.970 42.059 0.278 0.000 0.896 233 L HN 0.115 nan 8.230 nan 0.000 0.432 234 N N -0.399 118.337 118.700 0.061 0.000 2.104 234 N HA -0.232 4.506 4.740 -0.004 0.000 0.190 234 N C 1.922 177.500 175.510 0.113 0.000 1.024 234 N CA 1.500 54.594 53.050 0.073 0.000 0.853 234 N CB 0.039 38.517 38.487 -0.015 0.000 1.008 234 N HN 0.258 nan 8.380 nan 0.000 0.424 235 Q N -0.923 118.818 119.800 -0.098 0.000 2.269 235 Q HA 0.098 4.436 4.340 -0.004 0.000 0.201 235 Q C 0.556 176.355 176.000 -0.335 0.000 0.946 235 Q CA 0.867 56.552 55.803 -0.197 0.000 0.877 235 Q CB 0.130 28.727 28.738 -0.235 0.000 0.963 235 Q HN 0.557 nan 8.270 nan 0.000 0.472 236 N N -1.058 117.306 118.700 -0.559 0.000 2.166 236 N HA 0.078 4.816 4.740 -0.004 0.000 0.213 236 N C -0.425 174.792 175.510 -0.489 0.000 1.222 236 N CA -0.118 52.465 53.050 -0.780 0.000 0.900 236 N CB 1.120 38.510 38.487 -1.828 0.000 1.055 236 N HN -0.129 nan 8.380 nan 0.000 0.515 237 S N -0.140 115.428 115.700 -0.220 0.000 2.766 237 S HA 0.470 4.937 4.470 -0.004 0.000 0.307 237 S C -0.719 173.954 174.600 0.122 0.000 1.121 237 S CA -0.729 57.462 58.200 -0.014 0.000 0.980 237 S CB 1.542 64.774 63.200 0.053 0.000 1.159 237 S HN 0.154 nan 8.310 nan 0.000 0.546 238 N N -0.732 118.035 118.700 0.111 0.000 2.310 238 N HA 0.491 5.229 4.740 -0.004 0.000 0.292 238 N C -0.025 175.514 175.510 0.048 0.000 1.049 238 N CA 0.474 53.525 53.050 0.001 0.000 0.849 238 N CB 1.325 39.778 38.487 -0.057 0.000 1.532 238 N HN 0.880 nan 8.380 nan 0.000 0.479 239 G N 2.064 110.844 108.800 -0.034 0.000 2.249 239 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.273 239 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.273 239 G C -0.155 174.835 174.900 0.150 0.000 1.036 239 G CA 0.410 45.506 45.100 -0.008 0.000 0.824 239 G HN 0.486 nan 8.290 nan 0.000 0.504 240 L N -0.747 120.664 121.223 0.313 0.000 2.467 240 L HA 0.381 4.719 4.340 -0.004 0.000 0.270 240 L C 0.890 177.791 176.870 0.052 0.000 1.205 240 L CA -0.539 54.316 54.840 0.025 0.000 0.828 240 L CB 1.026 42.869 42.059 -0.360 0.000 1.101 240 L HN -0.031 nan 8.230 nan 0.000 0.479 241 V N 2.877 122.760 119.914 -0.050 0.000 2.347 241 V HA 0.279 4.396 4.120 -0.004 0.000 0.280 241 V C -0.303 175.692 176.094 -0.165 0.000 1.021 241 V CA -0.325 61.992 62.300 0.028 0.000 0.847 241 V CB 0.903 32.758 31.823 0.053 0.000 0.990 241 V HN 0.330 nan 8.190 nan 0.000 0.444 242 F N 5.292 125.226 119.950 -0.027 0.000 2.405 242 F HA 0.525 5.049 4.527 -0.005 0.000 0.355 242 F C 0.244 175.972 175.800 -0.120 0.000 1.121 242 F CA -0.481 57.471 58.000 -0.079 0.000 1.112 242 F CB 1.166 40.117 39.000 -0.082 0.000 1.126 242 F HN 0.224 nan 8.300 nan 0.000 0.481 243 L N 5.834 127.021 121.223 -0.060 0.000 2.276 243 L HA 0.433 4.771 4.340 -0.004 0.000 0.286 243 L C -0.799 175.852 176.870 -0.365 0.000 1.024 243 L CA -0.432 54.268 54.840 -0.234 0.000 0.826 243 L CB 0.856 42.664 42.059 -0.417 0.000 1.211 243 L HN 0.496 nan 8.230 nan 0.000 0.422 244 L N 3.372 124.535 121.223 -0.099 0.000 2.301 244 L HA 0.385 4.722 4.340 -0.004 0.000 0.278 244 L C -1.104 175.923 176.870 0.261 0.000 1.022 244 L CA -0.414 54.435 54.840 0.015 0.000 0.854 244 L CB 0.916 43.020 42.059 0.075 0.000 1.226 244 L HN 0.529 nan 8.230 nan 0.000 0.429 245 W N 3.323 124.732 121.300 0.182 0.000 2.294 245 W HA 0.659 5.315 4.660 -0.008 0.000 0.314 245 W C 0.706 177.353 176.519 0.213 0.000 1.044 245 W CA -0.908 56.530 57.345 0.155 0.000 1.284 245 W CB 1.147 30.644 29.460 0.061 0.000 1.231 245 W HN 0.669 nan 8.180 nan 0.000 0.419 246 G N 1.381 110.420 108.800 0.399 0.000 2.690 246 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.686 246 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.686 246 G C 0.746 175.791 174.900 0.241 0.000 1.277 246 G CA -0.293 45.002 45.100 0.324 0.000 0.799 246 G HN 0.696 nan 8.290 nan 0.000 0.613 247 S N -0.339 115.470 115.700 0.181 0.000 2.399 247 S HA -0.192 4.276 4.470 -0.004 0.000 0.231 247 S C 1.923 176.601 174.600 0.129 0.000 1.022 247 S CA 2.133 60.410 58.200 0.129 0.000 0.983 247 S CB -0.379 62.879 63.200 0.096 0.000 0.803 247 S HN 1.328 nan 8.310 nan 0.000 0.480 248 Y N 2.627 122.964 120.300 0.061 0.000 2.114 248 Y HA -0.007 4.541 4.550 -0.003 0.000 0.284 248 Y C 2.727 178.654 175.900 0.044 0.000 1.143 248 Y CA 1.312 59.437 58.100 0.041 0.000 1.135 248 Y CB -0.923 37.554 38.460 0.028 0.000 0.980 248 Y HN 0.324 nan 8.280 nan 0.000 0.499 249 A N 0.044 123.034 122.820 0.282 0.000 1.940 249 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 249 A C 2.063 179.672 177.584 0.042 0.000 1.176 249 A CA 2.034 54.169 52.037 0.164 0.000 0.631 249 A CB -0.769 18.355 19.000 0.207 0.000 0.814 249 A HN 0.689 nan 8.150 nan 0.000 0.446 250 Q N -0.814 119.022 119.800 0.061 0.000 2.119 250 Q HA -0.155 4.183 4.340 -0.004 0.000 0.201 250 Q C 2.187 178.160 176.000 -0.044 0.000 0.972 250 Q CA 1.733 57.549 55.803 0.023 0.000 0.847 250 Q CB -0.146 28.627 28.738 0.059 0.000 0.903 250 Q HN 0.724 nan 8.270 nan 0.000 0.433 251 K N 1.149 121.500 120.400 -0.080 0.000 2.057 251 K HA -0.192 4.125 4.320 -0.004 0.000 0.207 251 K C 2.002 178.503 176.600 -0.165 0.000 1.049 251 K CA 1.269 57.479 56.287 -0.128 0.000 0.931 251 K CB 0.035 32.435 32.500 -0.166 0.000 0.714 251 K HN -0.068 nan 8.250 nan 0.000 0.440 252 K N -0.611 119.661 120.400 -0.214 0.000 2.152 252 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 252 K C 1.520 178.034 176.600 -0.145 0.000 1.048 252 K CA 1.576 57.751 56.287 -0.187 0.000 0.933 252 K CB -0.124 32.272 32.500 -0.173 0.000 0.721 252 K HN 0.318 nan 8.250 nan 0.000 0.447 253 G N -0.287 108.428 108.800 -0.141 0.000 3.284 253 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.236 253 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.236 253 G C 1.095 175.872 174.900 -0.205 0.000 1.158 253 G CA 0.293 45.266 45.100 -0.212 0.000 0.774 253 G HN 0.377 nan 8.290 nan 0.000 0.545 254 S N 0.436 116.050 115.700 -0.144 0.000 2.399 254 S HA 0.065 4.533 4.470 -0.004 0.000 0.231 254 S C 2.212 176.742 174.600 -0.117 0.000 1.022 254 S CA 1.201 59.334 58.200 -0.112 0.000 0.983 254 S CB -0.111 63.037 63.200 -0.087 0.000 0.803 254 S HN 0.431 nan 8.310 nan 0.000 0.480 255 A N 0.507 123.246 122.820 -0.134 0.000 2.275 255 A HA 0.488 4.806 4.320 -0.004 0.000 0.212 255 A C 0.667 178.166 177.584 -0.141 0.000 1.201 255 A CA -0.514 51.453 52.037 -0.116 0.000 0.843 255 A CB -0.524 18.419 19.000 -0.094 0.000 0.873 255 A HN 0.552 nan 8.150 nan 0.000 0.492 256 I N 1.258 121.696 120.570 -0.220 0.000 2.683 256 I HA -0.048 4.119 4.170 -0.004 0.000 0.286 256 I C 0.269 176.314 176.117 -0.120 0.000 1.175 256 I CA -0.140 61.002 61.300 -0.263 0.000 1.429 256 I CB 0.448 38.097 38.000 -0.585 0.000 1.371 256 I HN 0.141 nan 8.210 nan 0.000 0.569 257 D N 7.112 127.494 120.400 -0.030 0.000 2.368 257 D HA -0.041 4.597 4.640 -0.004 0.000 0.268 257 D C 1.022 177.308 176.300 -0.023 0.000 1.298 257 D CA -0.011 53.973 54.000 -0.026 0.000 0.938 257 D CB 0.648 41.425 40.800 -0.039 0.000 1.101 257 D HN 0.312 nan 8.370 nan 0.000 0.509 258 R N 3.411 123.889 120.500 -0.037 0.000 2.316 258 R HA -0.018 4.320 4.340 -0.004 0.000 0.202 258 R C 1.327 177.604 176.300 -0.038 0.000 1.029 258 R CA 0.434 56.522 56.100 -0.021 0.000 1.018 258 R CB 0.065 30.357 30.300 -0.013 0.000 0.888 258 R HN 0.485 nan 8.270 nan 0.000 0.471 259 K N -0.145 120.210 120.400 -0.075 0.000 2.214 259 K HA 0.102 4.420 4.320 -0.004 0.000 0.201 259 K C 2.065 178.560 176.600 -0.174 0.000 1.049 259 K CA 0.165 56.398 56.287 -0.090 0.000 0.978 259 K CB 0.213 32.670 32.500 -0.072 0.000 0.842 259 K HN -0.065 nan 8.250 nan 0.000 0.474 260 R N 0.208 120.557 120.500 -0.251 0.000 2.090 260 R HA -0.030 4.308 4.340 -0.004 0.000 0.228 260 R C 0.332 176.245 176.300 -0.646 0.000 1.110 260 R CA 1.055 56.887 56.100 -0.447 0.000 0.973 260 R CB 0.274 30.247 30.300 -0.545 0.000 0.869 260 R HN 0.164 nan 8.270 nan 0.000 0.440 261 H N -1.190 117.759 119.070 -0.202 0.000 2.797 261 H HA 0.340 4.894 4.556 -0.003 0.000 0.362 261 H C -0.690 174.444 175.328 -0.324 0.000 1.183 261 H CA -0.679 55.231 56.048 -0.230 0.000 1.197 261 H CB 1.288 31.116 29.762 0.110 0.000 1.835 261 H HN 0.176 nan 8.280 nan 0.000 0.567 262 H N 0.431 119.652 119.070 0.252 0.000 2.466 262 H HA 0.360 4.914 4.556 -0.004 0.000 0.338 262 H C -0.478 174.949 175.328 0.164 0.000 1.091 262 H CA -0.622 55.507 56.048 0.136 0.000 1.207 262 H CB 1.821 31.623 29.762 0.067 0.000 1.466 262 H HN 0.111 nan 8.280 nan 0.000 0.493 263 V N 4.757 124.787 119.914 0.194 0.000 2.448 263 V HA 0.172 4.289 4.120 -0.004 0.000 0.295 263 V C -0.469 175.649 176.094 0.040 0.000 1.025 263 V CA -0.725 61.650 62.300 0.126 0.000 0.859 263 V CB 1.878 33.733 31.823 0.055 0.000 0.988 263 V HN 0.390 nan 8.190 nan 0.000 0.431 264 L N 4.969 126.177 121.223 -0.025 0.000 2.341 264 L HA 0.613 4.950 4.340 -0.004 0.000 0.278 264 L C -0.105 176.796 176.870 0.051 0.000 1.005 264 L CA -0.074 54.670 54.840 -0.160 0.000 0.818 264 L CB 1.734 43.409 42.059 -0.640 0.000 1.259 264 L HN 0.667 nan 8.230 nan 0.000 0.418 265 Q N 1.473 121.385 119.800 0.188 0.000 2.375 265 Q HA 0.788 5.125 4.340 -0.004 0.000 0.271 265 Q C -0.794 175.425 176.000 0.364 0.000 1.074 265 Q CA -0.548 55.433 55.803 0.297 0.000 0.808 265 Q CB 3.140 31.974 28.738 0.160 0.000 1.327 265 Q HN 0.659 nan 8.270 nan 0.000 0.441 266 T N -0.559 114.210 114.554 0.358 0.000 2.665 266 T HA 0.651 4.998 4.350 -0.004 0.000 0.303 266 T C -1.451 173.356 174.700 0.178 0.000 1.334 266 T CA -0.060 62.132 62.100 0.153 0.000 1.011 266 T CB 1.076 69.860 68.868 -0.140 0.000 1.573 266 T HN 0.674 nan 8.240 nan 0.000 0.492 267 A N 1.229 124.104 122.820 0.091 0.000 2.406 267 A HA 0.403 4.721 4.320 -0.004 0.000 0.243 267 A C 0.251 177.900 177.584 0.108 0.000 1.082 267 A CA -0.103 51.997 52.037 0.106 0.000 0.786 267 A CB -0.279 18.750 19.000 0.048 0.000 1.029 267 A HN 0.839 nan 8.150 nan 0.000 0.495 268 H N 2.181 121.267 119.070 0.027 0.000 2.815 268 H HA 0.105 4.663 4.556 0.004 0.000 0.350 268 H C -1.636 173.467 175.328 -0.374 0.000 1.080 268 H CA -0.978 55.047 56.048 -0.039 0.000 1.433 268 H CB 1.227 31.011 29.762 0.037 0.000 1.432 268 H HN 0.336 nan 8.280 nan 0.000 0.592 269 P HA -0.078 nan 4.420 nan 0.000 0.242 269 P C 0.496 177.442 177.300 -0.591 0.000 1.197 269 P CA 0.168 62.447 63.100 -1.368 0.000 0.765 269 P CB -0.017 30.420 31.700 -2.105 0.000 0.936 270 S N 1.469 117.160 115.700 -0.016 0.000 2.558 270 S HA 0.038 4.506 4.470 -0.004 0.000 0.291 270 S C -1.176 173.380 174.600 -0.072 0.000 1.306 270 S CA -0.736 57.504 58.200 0.067 0.000 1.056 270 S CB 0.109 63.406 63.200 0.163 0.000 0.836 270 S HN -0.073 nan 8.310 nan 0.000 0.504 271 P HA -0.121 nan 4.420 nan 0.000 0.217 271 P C 1.247 178.562 177.300 0.026 0.000 1.148 271 P CA 1.269 64.364 63.100 -0.009 0.000 0.834 271 P CB -0.005 31.717 31.700 0.036 0.000 0.783 272 L N -1.292 119.944 121.223 0.022 0.000 2.275 272 L HA -0.086 4.252 4.340 -0.004 0.000 0.215 272 L C 1.853 178.744 176.870 0.035 0.000 1.119 272 L CA 1.754 56.613 54.840 0.032 0.000 0.790 272 L CB -0.542 41.528 42.059 0.018 0.000 0.919 272 L HN 0.153 nan 8.230 nan 0.000 0.443 273 S N -3.515 112.192 115.700 0.012 0.000 2.687 273 S HA 0.023 4.490 4.470 -0.004 0.000 0.247 273 S C 1.442 176.016 174.600 -0.045 0.000 1.050 273 S CA 0.058 58.267 58.200 0.014 0.000 1.063 273 S CB 0.209 63.431 63.200 0.036 0.000 1.039 273 S HN 0.038 nan 8.310 nan 0.000 0.580 274 V N 1.207 121.021 119.914 -0.166 0.000 2.392 274 V HA -0.124 3.993 4.120 -0.004 0.000 0.249 274 V C 1.447 177.317 176.094 -0.373 0.000 1.059 274 V CA 1.722 63.751 62.300 -0.451 0.000 1.051 274 V CB -0.678 30.629 31.823 -0.859 0.000 0.658 274 V HN 0.723 nan 8.190 nan 0.000 0.455 275 Y N -0.272 119.991 120.300 -0.062 0.000 2.471 275 Y HA 0.213 4.760 4.550 -0.005 0.000 0.286 275 Y C 2.083 178.007 175.900 0.039 0.000 1.188 275 Y CA 0.186 58.324 58.100 0.063 0.000 1.286 275 Y CB 0.070 38.597 38.460 0.112 0.000 1.072 275 Y HN 0.154 nan 8.280 nan 0.000 0.517 276 R N -0.433 120.135 120.500 0.114 0.000 2.480 276 R HA 0.239 4.577 4.340 -0.004 0.000 0.277 276 R C 1.139 177.468 176.300 0.048 0.000 1.008 276 R CA 0.617 56.766 56.100 0.082 0.000 1.090 276 R CB 0.168 30.508 30.300 0.067 0.000 1.234 276 R HN 0.426 nan 8.270 nan 0.000 0.549 277 G N -0.449 108.367 108.800 0.026 0.000 3.211 277 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.202 277 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.202 277 G C 0.519 175.348 174.900 -0.119 0.000 1.035 277 G CA -0.368 44.719 45.100 -0.022 0.000 0.846 277 G HN 0.283 nan 8.290 nan 0.000 0.464 278 F N 1.719 121.480 119.950 -0.315 0.000 2.075 278 F HA 0.377 4.904 4.527 -0.001 0.000 0.297 278 F C 1.144 176.712 175.800 -0.386 0.000 1.113 278 F CA 0.861 58.553 58.000 -0.513 0.000 1.218 278 F CB -0.114 38.467 39.000 -0.697 0.000 0.984 278 F HN 0.080 nan 8.300 nan 0.000 0.472 279 F N 0.969 120.795 119.950 -0.208 0.000 2.571 279 F HA 0.262 4.788 4.527 -0.001 0.000 0.384 279 F C 1.392 177.044 175.800 -0.246 0.000 1.058 279 F CA 0.305 58.138 58.000 -0.279 0.000 1.200 279 F CB 0.173 38.936 39.000 -0.395 0.000 1.077 279 F HN 0.327 nan 8.300 nan 0.000 0.558 280 G N 1.653 110.420 108.800 -0.055 0.000 2.176 280 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.253 280 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.253 280 G C 1.032 175.828 174.900 -0.174 0.000 0.979 280 G CA 0.163 45.205 45.100 -0.096 0.000 0.641 280 G HN 0.941 nan 8.290 nan 0.000 0.530 281 C N -0.254 118.836 119.300 -0.350 0.000 2.432 281 C HA 0.362 4.820 4.460 -0.004 0.000 0.280 281 C C 1.921 176.762 174.990 -0.249 0.000 1.353 281 C CA 1.079 59.854 59.018 -0.406 0.000 1.766 281 C CB -0.801 26.407 27.740 -0.886 0.000 1.924 281 C HN 0.802 nan 8.230 nan 0.000 0.509 282 R N -0.337 119.995 120.500 -0.280 0.000 3.627 282 R HA -0.212 4.126 4.340 -0.004 0.000 0.281 282 R C 0.434 176.641 176.300 -0.155 0.000 1.140 282 R CA 0.871 56.873 56.100 -0.163 0.000 0.761 282 R CB -2.443 27.808 30.300 -0.081 0.000 1.181 282 R HN 0.690 nan 8.270 nan 0.000 0.472 283 H N -0.685 118.045 119.070 -0.567 0.000 2.456 283 H HA -0.067 4.487 4.556 -0.004 0.000 0.296 283 H C 1.640 176.601 175.328 -0.612 0.000 1.079 283 H CA 1.821 57.509 56.048 -0.600 0.000 1.322 283 H CB -0.140 29.193 29.762 -0.715 0.000 1.388 283 H HN 0.357 nan 8.280 nan 0.000 0.538 284 F N 0.050 119.827 119.950 -0.290 0.000 2.149 284 F HA -0.147 4.377 4.527 -0.005 0.000 0.294 284 F C 2.794 178.521 175.800 -0.121 0.000 1.095 284 F CA 0.989 58.634 58.000 -0.592 0.000 1.276 284 F CB -0.596 37.638 39.000 -1.276 0.000 1.023 284 F HN 0.125 nan 8.300 nan 0.000 0.480 285 S N 0.607 116.344 115.700 0.062 0.000 2.356 285 S HA -0.206 4.261 4.470 -0.004 0.000 0.223 285 S C 1.857 176.498 174.600 0.068 0.000 1.032 285 S CA 1.144 59.405 58.200 0.101 0.000 1.005 285 S CB -0.656 62.575 63.200 0.051 0.000 0.867 285 S HN 0.347 nan 8.310 nan 0.000 0.449 286 K N 0.799 121.198 120.400 -0.002 0.000 2.063 286 K HA -0.066 4.252 4.320 -0.004 0.000 0.208 286 K C 2.437 179.019 176.600 -0.029 0.000 1.048 286 K CA 1.756 58.020 56.287 -0.039 0.000 0.928 286 K CB -0.755 31.691 32.500 -0.090 0.000 0.713 286 K HN 0.411 nan 8.250 nan 0.000 0.442 287 T N 1.503 116.065 114.554 0.013 0.000 2.665 287 T HA -0.138 4.210 4.350 -0.004 0.000 0.268 287 T C 1.569 176.322 174.700 0.089 0.000 1.035 287 T CA 1.563 63.708 62.100 0.075 0.000 1.151 287 T CB -0.295 68.720 68.868 0.246 0.000 0.862 287 T HN 0.217 nan 8.240 nan 0.000 0.438 288 N N 0.943 119.737 118.700 0.156 0.000 2.166 288 N HA -0.067 4.670 4.740 -0.004 0.000 0.186 288 N C 1.898 177.427 175.510 0.031 0.000 1.019 288 N CA 0.975 54.084 53.050 0.099 0.000 0.856 288 N CB -0.258 38.318 38.487 0.149 0.000 0.993 288 N HN 0.592 nan 8.380 nan 0.000 0.426 289 E N 0.627 120.834 120.200 0.013 0.000 2.051 289 E HA -0.081 4.267 4.350 -0.004 0.000 0.192 289 E C 2.042 178.595 176.600 -0.078 0.000 0.991 289 E CA 0.691 57.075 56.400 -0.026 0.000 0.799 289 E CB -0.141 29.539 29.700 -0.032 0.000 0.748 289 E HN 0.278 nan 8.360 nan 0.000 0.449 290 L N 0.676 121.821 121.223 -0.131 0.000 2.046 290 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 290 L C 2.465 179.234 176.870 -0.169 0.000 1.077 290 L CA 0.820 55.482 54.840 -0.296 0.000 0.747 290 L CB -0.369 41.442 42.059 -0.414 0.000 0.896 290 L HN 0.172 nan 8.230 nan 0.000 0.432 291 L N -0.538 120.657 121.223 -0.046 0.000 2.046 291 L HA -0.267 4.071 4.340 -0.004 0.000 0.208 291 L C 2.726 179.600 176.870 0.007 0.000 1.077 291 L CA 1.354 56.200 54.840 0.011 0.000 0.747 291 L CB -0.445 41.618 42.059 0.007 0.000 0.896 291 L HN 0.383 nan 8.230 nan 0.000 0.432 292 Q N 0.510 120.304 119.800 -0.010 0.000 2.084 292 Q HA -0.234 4.104 4.340 -0.004 0.000 0.202 292 Q C 2.071 178.070 176.000 -0.003 0.000 0.978 292 Q CA 1.588 57.388 55.803 -0.005 0.000 0.844 292 Q CB 0.117 28.851 28.738 -0.007 0.000 0.898 292 Q HN 0.379 nan 8.270 nan 0.000 0.426 293 K N -0.446 119.941 120.400 -0.021 0.000 2.283 293 K HA -0.003 4.315 4.320 -0.004 0.000 0.202 293 K C 1.633 178.263 176.600 0.050 0.000 1.048 293 K CA 1.076 57.358 56.287 -0.009 0.000 0.948 293 K CB 0.233 32.696 32.500 -0.061 0.000 0.742 293 K HN 0.035 nan 8.250 nan 0.000 0.458 294 S N -0.265 115.484 115.700 0.081 0.000 2.593 294 S HA 0.099 4.567 4.470 -0.004 0.000 0.217 294 S C 0.984 175.616 174.600 0.053 0.000 0.966 294 S CA 0.493 58.761 58.200 0.114 0.000 0.914 294 S CB 0.690 63.995 63.200 0.174 0.000 0.776 294 S HN 0.570 nan 8.310 nan 0.000 0.523 295 G N 1.898 110.717 108.800 0.033 0.000 2.147 295 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 295 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 295 G C -0.221 174.689 174.900 0.015 0.000 1.005 295 G CA -0.057 45.054 45.100 0.019 0.000 0.713 295 G HN 0.463 nan 8.290 nan 0.000 0.515 296 K N -0.055 120.355 120.400 0.017 0.000 2.267 296 K HA 0.529 4.846 4.320 -0.004 0.000 0.246 296 K C 0.079 176.679 176.600 0.001 0.000 0.954 296 K CA -1.107 55.186 56.287 0.010 0.000 0.824 296 K CB 1.516 34.025 32.500 0.014 0.000 1.167 296 K HN -0.065 nan 8.250 nan 0.000 0.431 297 K N 2.621 123.017 120.400 -0.006 0.000 2.295 297 K HA 0.212 4.530 4.320 -0.004 0.000 0.270 297 K C -2.172 174.408 176.600 -0.033 0.000 1.011 297 K CA -1.593 54.686 56.287 -0.014 0.000 0.953 297 K CB 0.303 32.795 32.500 -0.012 0.000 0.956 297 K HN 0.463 nan 8.250 nan 0.000 0.477 298 P HA 0.175 nan 4.420 nan 0.000 0.274 298 P C -0.072 177.135 177.300 -0.154 0.000 1.246 298 P CA -0.514 62.545 63.100 -0.069 0.000 0.795 298 P CB 0.544 32.228 31.700 -0.026 0.000 1.006 299 I N 1.517 121.902 120.570 -0.310 0.000 2.556 299 I HA 0.043 4.211 4.170 -0.004 0.000 0.284 299 I C 0.883 176.681 176.117 -0.532 0.000 1.114 299 I CA 0.146 61.101 61.300 -0.575 0.000 1.418 299 I CB -0.603 36.654 38.000 -1.239 0.000 1.394 299 I HN 0.344 nan 8.210 nan 0.000 0.552 300 D N 5.997 126.212 120.400 -0.309 0.000 2.422 300 D HA 0.068 4.706 4.640 -0.004 0.000 0.227 300 D C 0.700 176.981 176.300 -0.032 0.000 1.190 300 D CA -0.279 53.658 54.000 -0.105 0.000 0.905 300 D CB 0.277 41.085 40.800 0.013 0.000 1.034 300 D HN 0.374 nan 8.370 nan 0.000 0.507 301 W N 2.997 124.378 121.300 0.134 0.000 2.525 301 W HA -0.013 4.645 4.660 -0.005 0.000 0.259 301 W C 1.930 178.834 176.519 0.642 0.000 1.253 301 W CA 0.055 57.529 57.345 0.214 0.000 1.262 301 W CB 0.171 29.608 29.460 -0.039 0.000 1.122 301 W HN 0.342 nan 8.180 nan 0.000 0.607 302 K N 0.478 121.243 120.400 0.609 0.000 2.366 302 K HA -0.075 4.243 4.320 -0.004 0.000 0.198 302 K C 0.708 177.458 176.600 0.250 0.000 1.044 302 K CA 0.444 56.955 56.287 0.373 0.000 0.973 302 K CB -0.083 32.524 32.500 0.179 0.000 0.767 302 K HN 0.080 nan 8.250 nan 0.000 0.475 303 E N 2.181 122.559 120.200 0.296 0.000 1.775 303 E HA 0.095 4.443 4.350 -0.004 0.000 0.266 303 E C -0.861 175.885 176.600 0.243 0.000 1.191 303 E CA -0.061 56.466 56.400 0.211 0.000 1.048 303 E CB -0.142 29.657 29.700 0.165 0.000 1.081 303 E HN 0.138 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.323 121.223 0.167 0.000 2.949 304 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 304 L CA 0.000 54.923 54.840 0.139 0.000 0.813 304 L CB 0.000 42.077 42.059 0.029 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502