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 3d02_1_A DATA FIRST_RESID 28 DATA SEQUENCE EKTVVNISKV DGXPWFNRXG EGVVQAGKEF NLNASQVGPS STDAPQQVKI DATA SEQUENCE IEDLIARKVD AITIVPNDAN VLEPVFKKAR DAGIVVLTNE SPGQPSANWD DATA SEQUENCE VEIIDNEKFA AEYVEHXAKR XGGKGGYVIY VGSLTVPQHN LWADLLVKYQ DATA SEQUENCE KEHYPDXHEV TRRXPVAESV DDSRRTTLDL XKTYPDLKAV VSFGSNGPIG DATA SEQUENCE AGRAVKEKRA KNKVAVYGXX IPSQAASLIK SGDITEGITY DPATAGYALA DATA SEQUENCE AVASTLLNGK TIEPGFELKE LGKAEVDSDK HIIRFHKVLL VNKDNIDSLY 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.607 176.600 0.012 0.000 1.382 28 E CA 0.000 56.409 56.400 0.014 0.000 0.976 28 E CB 0.000 29.711 29.700 0.018 0.000 0.812 29 K N 1.336 121.744 120.400 0.013 0.000 2.436 29 K HA 0.145 4.488 4.320 0.038 0.000 0.275 29 K C -0.047 176.557 176.600 0.006 0.000 0.999 29 K CA 0.287 56.578 56.287 0.007 0.000 0.980 29 K CB 0.287 32.789 32.500 0.003 0.000 0.919 29 K HN 0.605 nan 8.250 nan 0.000 0.484 30 T N -1.384 113.171 114.554 0.002 0.000 2.772 30 T HA 0.371 4.744 4.350 0.038 0.000 0.288 30 T C -0.313 174.386 174.700 -0.003 0.000 0.994 30 T CA -0.885 61.217 62.100 0.003 0.000 0.951 30 T CB 1.131 70.001 68.868 0.004 0.000 0.933 30 T HN 0.239 nan 8.240 nan 0.000 0.447 31 V N 4.506 124.418 119.914 -0.003 0.000 2.487 31 V HA 0.683 4.826 4.120 0.038 0.000 0.298 31 V C -0.961 175.133 176.094 0.001 0.000 1.028 31 V CA -0.608 61.686 62.300 -0.009 0.000 0.860 31 V CB 1.630 33.439 31.823 -0.023 0.000 0.991 31 V HN 0.897 nan 8.190 nan 0.000 0.427 32 V N 6.381 126.297 119.914 0.003 0.000 2.409 32 V HA 0.470 4.612 4.120 0.038 0.000 0.291 32 V C -0.048 176.056 176.094 0.016 0.000 1.020 32 V CA -0.751 61.556 62.300 0.012 0.000 0.848 32 V CB 1.710 33.542 31.823 0.014 0.000 0.990 32 V HN 0.934 nan 8.190 nan 0.000 0.430 33 N N 3.963 122.678 118.700 0.025 0.000 2.509 33 N HA 0.596 5.358 4.740 0.038 0.000 0.287 33 N C -0.974 174.557 175.510 0.034 0.000 1.121 33 N CA -0.305 52.767 53.050 0.037 0.000 0.977 33 N CB 1.055 39.576 38.487 0.056 0.000 1.167 33 N HN 0.627 nan 8.380 nan 0.000 0.476 34 I N 1.763 122.352 120.570 0.032 0.000 2.439 34 I HA 0.241 4.433 4.170 0.038 0.000 0.285 34 I C 0.305 176.398 176.117 -0.041 0.000 1.021 34 I CA -0.736 60.566 61.300 0.004 0.000 1.091 34 I CB 1.553 39.564 38.000 0.018 0.000 1.242 34 I HN 0.570 nan 8.210 nan 0.000 0.439 35 S N 5.142 120.765 115.700 -0.128 0.000 2.641 35 S HA 0.336 4.828 4.470 0.038 0.000 0.261 35 S C 0.946 175.244 174.600 -0.504 0.000 1.257 35 S CA -0.512 57.439 58.200 -0.415 0.000 0.983 35 S CB 1.263 64.115 63.200 -0.580 0.000 0.990 35 S HN 0.609 nan 8.310 nan 0.000 0.572 36 K N -0.843 118.998 120.400 -0.931 0.000 2.097 36 K HA 0.201 4.544 4.320 0.038 0.000 0.205 36 K C 0.255 176.683 176.600 -0.286 0.000 1.050 36 K CA 1.140 57.159 56.287 -0.446 0.000 0.938 36 K CB -0.150 32.204 32.500 -0.244 0.000 0.718 36 K HN 0.394 nan 8.250 nan 0.000 0.442 37 V N 1.713 121.428 119.914 -0.331 0.000 3.108 37 V HA 0.037 4.179 4.120 0.038 0.000 0.287 37 V C -1.973 174.118 176.094 -0.006 0.000 1.436 37 V CA -1.079 61.169 62.300 -0.087 0.000 1.001 37 V CB 2.053 33.885 31.823 0.016 0.000 1.141 37 V HN 0.351 nan 8.190 nan 0.000 0.443 38 D N 3.631 124.050 120.400 0.032 0.000 2.377 38 D HA 0.681 5.344 4.640 0.038 0.000 0.245 38 D C 0.442 176.816 176.300 0.123 0.000 1.196 38 D CA 1.089 55.138 54.000 0.083 0.000 0.962 38 D CB 1.295 42.128 40.800 0.055 0.000 1.127 38 D HN 1.883 nan 8.370 nan 0.000 0.471 42 W N 0.515 121.786 121.300 -0.049 0.000 2.333 42 W HA -0.172 4.512 4.660 0.040 0.000 0.316 42 W C 1.212 177.579 176.519 -0.253 0.000 1.215 42 W CA 1.300 58.522 57.345 -0.204 0.000 1.278 42 W CB -0.674 28.539 29.460 -0.412 0.000 1.154 42 W HN -0.120 nan 8.180 nan 0.000 0.486 43 F N 1.312 121.439 119.950 0.295 0.000 2.456 43 F HA -0.114 4.435 4.527 0.036 0.000 0.298 43 F C 2.148 177.988 175.800 0.068 0.000 1.104 43 F CA 1.135 59.243 58.000 0.180 0.000 1.435 43 F CB -1.188 37.954 39.000 0.236 0.000 1.078 43 F HN -0.142 nan 8.300 nan 0.000 0.546 44 N N 0.425 119.236 118.700 0.185 0.000 2.120 44 N HA -0.132 4.630 4.740 0.038 0.000 0.188 44 N C 1.357 176.881 175.510 0.025 0.000 1.024 44 N CA 0.624 53.736 53.050 0.103 0.000 0.852 44 N CB -0.378 38.165 38.487 0.094 0.000 1.003 44 N HN 0.107 nan 8.380 nan 0.000 0.424 48 E N 0.761 120.966 120.200 0.007 0.000 2.097 48 E HA -0.075 4.297 4.350 0.038 0.000 0.196 48 E C 2.530 179.139 176.600 0.015 0.000 1.000 48 E CA 1.154 57.552 56.400 -0.004 0.000 0.804 48 E CB -0.176 29.498 29.700 -0.043 0.000 0.740 48 E HN 0.380 nan 8.360 nan 0.000 0.454 49 G N 0.766 109.574 108.800 0.014 0.000 2.408 49 G HA2 -0.198 3.784 3.960 0.038 0.000 0.217 49 G HA3 -0.198 3.784 3.960 0.038 0.000 0.217 49 G C 1.740 176.730 174.900 0.151 0.000 1.150 49 G CA 0.588 45.742 45.100 0.089 0.000 0.776 49 G HN 0.107 nan 8.290 nan 0.000 0.542 50 V N 0.682 120.653 119.914 0.095 0.000 2.261 50 V HA -0.185 3.957 4.120 0.038 0.000 0.246 50 V C 3.014 179.152 176.094 0.073 0.000 1.047 50 V CA 1.591 63.936 62.300 0.076 0.000 1.015 50 V CB -0.582 31.278 31.823 0.062 0.000 0.642 50 V HN 0.240 nan 8.190 nan 0.000 0.446 51 V N -0.250 119.703 119.914 0.065 0.000 2.343 51 V HA -0.309 3.834 4.120 0.038 0.000 0.247 51 V C 2.482 178.617 176.094 0.069 0.000 1.051 51 V CA 2.278 64.611 62.300 0.055 0.000 1.036 51 V CB -0.686 31.161 31.823 0.040 0.000 0.654 51 V HN 0.578 nan 8.190 nan 0.000 0.451 52 Q N 0.742 120.600 119.800 0.096 0.000 2.050 52 Q HA -0.135 4.227 4.340 0.038 0.000 0.202 52 Q C 2.144 178.250 176.000 0.177 0.000 0.980 52 Q CA 2.309 58.187 55.803 0.126 0.000 0.840 52 Q CB -0.668 28.154 28.738 0.141 0.000 0.898 52 Q HN 0.574 nan 8.270 nan 0.000 0.424 53 A N -0.246 122.701 122.820 0.211 0.000 1.933 53 A HA -0.037 4.306 4.320 0.038 0.000 0.218 53 A C 2.285 179.964 177.584 0.158 0.000 1.175 53 A CA 1.581 53.690 52.037 0.120 0.000 0.628 53 A CB -1.353 17.587 19.000 -0.100 0.000 0.814 53 A HN 0.558 nan 8.150 nan 0.000 0.444 54 G N -0.205 108.653 108.800 0.097 0.000 2.440 54 G HA2 -0.244 3.739 3.960 0.038 0.000 0.218 54 G HA3 -0.244 3.739 3.960 0.038 0.000 0.218 54 G C 1.676 176.608 174.900 0.052 0.000 1.154 54 G CA 1.132 46.278 45.100 0.077 0.000 0.767 54 G HN 0.587 nan 8.290 nan 0.000 0.552 55 K N 0.319 120.738 120.400 0.031 0.000 2.026 55 K HA -0.063 4.280 4.320 0.038 0.000 0.208 55 K C 2.464 179.029 176.600 -0.059 0.000 1.048 55 K CA 1.419 57.702 56.287 -0.006 0.000 0.929 55 K CB -0.166 32.330 32.500 -0.006 0.000 0.713 55 K HN 0.376 nan 8.250 nan 0.000 0.439 56 E N -0.324 119.800 120.200 -0.125 0.000 2.150 56 E HA -0.114 4.259 4.350 0.038 0.000 0.193 56 E C 1.144 177.433 176.600 -0.519 0.000 0.985 56 E CA 0.937 57.117 56.400 -0.366 0.000 0.814 56 E CB 0.062 29.430 29.700 -0.554 0.000 0.752 56 E HN 0.242 nan 8.360 nan 0.000 0.466 57 F N 0.270 120.199 119.950 -0.035 0.000 2.653 57 F HA 0.225 4.775 4.527 0.038 0.000 0.304 57 F C -0.167 175.616 175.800 -0.029 0.000 1.092 57 F CA -0.345 57.629 58.000 -0.043 0.000 1.279 57 F CB -0.324 38.627 39.000 -0.081 0.000 1.044 57 F HN -0.153 nan 8.300 nan 0.000 0.564 58 N N 1.152 119.898 118.700 0.076 0.000 2.725 58 N HA -0.209 4.553 4.740 0.038 0.000 0.251 58 N C -0.987 174.559 175.510 0.060 0.000 1.031 58 N CA 0.068 53.148 53.050 0.050 0.000 0.720 58 N CB -1.441 37.065 38.487 0.032 0.000 0.930 58 N HN 0.252 nan 8.380 nan 0.000 0.543 59 L N -0.397 120.868 121.223 0.070 0.000 2.344 59 L HA 0.422 4.785 4.340 0.038 0.000 0.272 59 L C 0.734 177.625 176.870 0.034 0.000 1.035 59 L CA -0.957 53.913 54.840 0.050 0.000 0.807 59 L CB 1.007 43.097 42.059 0.052 0.000 1.237 59 L HN 0.109 nan 8.230 nan 0.000 0.442 60 N N 1.994 120.708 118.700 0.024 0.000 2.555 60 N HA 0.394 5.156 4.740 0.038 0.000 0.244 60 N C -0.886 174.636 175.510 0.019 0.000 1.114 60 N CA -0.097 52.964 53.050 0.020 0.000 0.963 60 N CB 0.688 39.184 38.487 0.015 0.000 1.276 60 N HN 0.693 nan 8.380 nan 0.000 0.510 61 A N 2.183 125.017 122.820 0.023 0.000 2.340 61 A HA 0.801 5.143 4.320 0.038 0.000 0.331 61 A C -0.393 177.206 177.584 0.025 0.000 1.140 61 A CA -0.483 51.568 52.037 0.023 0.000 0.801 61 A CB 0.880 19.898 19.000 0.029 0.000 1.234 61 A HN 0.718 nan 8.150 nan 0.000 0.469 62 S N 0.693 116.408 115.700 0.025 0.000 2.615 62 S HA 0.676 5.168 4.470 0.038 0.000 0.269 62 S C -1.112 173.507 174.600 0.033 0.000 1.161 62 S CA -0.721 57.496 58.200 0.029 0.000 0.817 62 S CB 1.461 64.675 63.200 0.024 0.000 1.131 62 S HN 1.002 nan 8.310 nan 0.000 0.467 63 Q N 0.652 120.475 119.800 0.038 0.000 2.323 63 Q HA 0.678 5.040 4.340 0.038 0.000 0.271 63 Q C -1.964 174.057 176.000 0.036 0.000 1.048 63 Q CA -0.851 54.978 55.803 0.043 0.000 0.792 63 Q CB 2.181 30.957 28.738 0.063 0.000 1.280 63 Q HN 0.814 nan 8.270 nan 0.000 0.441 64 V N 3.554 123.483 119.914 0.025 0.000 2.384 64 V HA 0.819 4.961 4.120 0.038 0.000 0.287 64 V C -0.298 175.796 176.094 0.000 0.000 1.020 64 V CA -0.134 62.176 62.300 0.016 0.000 0.850 64 V CB 1.277 33.107 31.823 0.012 0.000 0.987 64 V HN 0.840 nan 8.190 nan 0.000 0.436 65 G N 7.453 116.256 108.800 0.005 0.000 2.320 65 G HA2 0.598 4.581 3.960 0.038 0.000 0.300 65 G HA3 0.598 4.581 3.960 0.038 0.000 0.300 65 G C -2.864 172.024 174.900 -0.019 0.000 1.126 65 G CA -1.330 43.759 45.100 -0.017 0.000 0.896 65 G HN 0.640 nan 8.290 nan 0.000 0.436 66 P HA 0.067 nan 4.420 nan 0.000 0.270 66 P C 1.200 178.493 177.300 -0.013 0.000 1.223 66 P CA -0.263 62.820 63.100 -0.030 0.000 0.785 66 P CB 1.003 32.675 31.700 -0.048 0.000 0.923 67 S N -0.473 115.224 115.700 -0.005 0.000 2.481 67 S HA 0.038 4.531 4.470 0.038 0.000 0.231 67 S C 0.702 175.306 174.600 0.008 0.000 0.996 67 S CA 0.718 58.921 58.200 0.005 0.000 0.942 67 S CB -0.659 62.544 63.200 0.006 0.000 0.768 67 S HN 0.632 nan 8.310 nan 0.000 0.520 68 S N 0.019 115.718 115.700 -0.001 0.000 2.656 68 S HA 0.465 4.957 4.470 0.038 0.000 0.273 68 S C 0.317 174.911 174.600 -0.010 0.000 1.168 68 S CA -0.095 58.106 58.200 0.002 0.000 0.817 68 S CB 0.807 64.008 63.200 0.002 0.000 1.146 68 S HN 0.316 nan 8.310 nan 0.000 0.475 69 T N -2.019 112.533 114.554 -0.003 0.000 3.194 69 T HA 0.173 4.545 4.350 0.038 0.000 0.251 69 T C 0.107 174.794 174.700 -0.021 0.000 1.132 69 T CA 0.311 62.403 62.100 -0.013 0.000 1.028 69 T CB -0.742 68.130 68.868 0.006 0.000 0.976 69 T HN 0.596 nan 8.240 nan 0.000 0.535 70 D N 1.279 121.667 120.400 -0.020 0.000 2.401 70 D HA 0.459 5.121 4.640 0.038 0.000 0.254 70 D C 1.301 177.579 176.300 -0.037 0.000 1.192 70 D CA 0.095 54.080 54.000 -0.025 0.000 0.885 70 D CB 1.051 41.840 40.800 -0.020 0.000 1.147 70 D HN 0.197 nan 8.370 nan 0.000 0.478 71 A N 5.863 128.655 122.820 -0.046 0.000 1.978 71 A HA -0.085 4.258 4.320 0.038 0.000 0.220 71 A C -0.534 177.011 177.584 -0.066 0.000 1.170 71 A CA 0.840 52.839 52.037 -0.063 0.000 0.636 71 A CB -1.049 17.904 19.000 -0.077 0.000 0.810 71 A HN 0.551 nan 8.150 nan 0.000 0.448 72 P HA -0.154 nan 4.420 nan 0.000 0.221 72 P C 1.374 178.649 177.300 -0.043 0.000 1.145 72 P CA 0.980 64.049 63.100 -0.051 0.000 0.795 72 P CB -0.013 31.662 31.700 -0.040 0.000 0.775 73 Q N -0.419 119.359 119.800 -0.037 0.000 2.119 73 Q HA -0.162 4.201 4.340 0.038 0.000 0.201 73 Q C 2.140 178.122 176.000 -0.031 0.000 0.972 73 Q CA 1.489 57.274 55.803 -0.029 0.000 0.847 73 Q CB -0.672 28.051 28.738 -0.025 0.000 0.903 73 Q HN 0.490 nan 8.270 nan 0.000 0.433 74 Q N -0.190 119.585 119.800 -0.041 0.000 2.119 74 Q HA -0.081 4.281 4.340 0.038 0.000 0.201 74 Q C 2.239 178.217 176.000 -0.036 0.000 0.972 74 Q CA 1.152 56.935 55.803 -0.035 0.000 0.847 74 Q CB 0.051 28.765 28.738 -0.041 0.000 0.903 74 Q HN 0.152 nan 8.270 nan 0.000 0.433 75 V N 1.372 121.249 119.914 -0.063 0.000 2.332 75 V HA -0.298 3.845 4.120 0.038 0.000 0.248 75 V C 2.254 178.328 176.094 -0.034 0.000 1.055 75 V CA 2.012 64.272 62.300 -0.067 0.000 1.038 75 V CB -0.489 31.284 31.823 -0.083 0.000 0.651 75 V HN 0.322 nan 8.190 nan 0.000 0.450 76 K N -0.091 120.293 120.400 -0.027 0.000 2.097 76 K HA -0.131 4.211 4.320 0.038 0.000 0.206 76 K C 2.059 178.655 176.600 -0.007 0.000 1.049 76 K CA 1.543 57.820 56.287 -0.016 0.000 0.933 76 K CB -0.209 32.281 32.500 -0.016 0.000 0.717 76 K HN 0.427 nan 8.250 nan 0.000 0.442 77 I N 0.805 121.373 120.570 -0.004 0.000 2.202 77 I HA -0.273 3.919 4.170 0.038 0.000 0.242 77 I C 2.134 178.260 176.117 0.015 0.000 1.091 77 I CA 1.143 62.446 61.300 0.005 0.000 1.368 77 I CB -0.140 37.863 38.000 0.005 0.000 1.058 77 I HN 0.161 nan 8.210 nan 0.000 0.410 78 I N 0.468 121.052 120.570 0.024 0.000 2.226 78 I HA -0.266 3.927 4.170 0.038 0.000 0.245 78 I C 2.340 178.475 176.117 0.030 0.000 1.100 78 I CA 1.440 62.767 61.300 0.045 0.000 1.374 78 I CB -0.387 37.662 38.000 0.081 0.000 1.057 78 I HN 0.219 nan 8.210 nan 0.000 0.413 79 E N 0.386 120.594 120.200 0.013 0.000 2.204 79 E HA -0.281 4.092 4.350 0.038 0.000 0.195 79 E C 1.560 178.165 176.600 0.008 0.000 0.990 79 E CA 1.492 57.897 56.400 0.008 0.000 0.821 79 E CB -0.080 29.619 29.700 -0.003 0.000 0.750 79 E HN 0.481 nan 8.360 nan 0.000 0.477 80 D N 0.352 120.756 120.400 0.008 0.000 2.120 80 D HA -0.091 4.572 4.640 0.038 0.000 0.202 80 D C 1.876 178.182 176.300 0.010 0.000 0.972 80 D CA 0.712 54.716 54.000 0.007 0.000 0.837 80 D CB 0.060 40.864 40.800 0.006 0.000 0.989 80 D HN 0.055 nan 8.370 nan 0.000 0.469 81 L N 0.221 121.452 121.223 0.014 0.000 2.083 81 L HA -0.105 4.257 4.340 0.038 0.000 0.209 81 L C 2.471 179.349 176.870 0.014 0.000 1.083 81 L CA 0.641 55.491 54.840 0.015 0.000 0.752 81 L CB -0.369 41.702 42.059 0.021 0.000 0.899 81 L HN 0.197 nan 8.230 nan 0.000 0.433 82 I N -0.066 120.514 120.570 0.016 0.000 2.252 82 I HA -0.261 3.932 4.170 0.038 0.000 0.245 82 I C 2.795 178.917 176.117 0.008 0.000 1.102 82 I CA 1.136 62.444 61.300 0.013 0.000 1.385 82 I CB -0.433 37.577 38.000 0.017 0.000 1.064 82 I HN 0.185 nan 8.210 nan 0.000 0.414 83 A N 0.854 123.678 122.820 0.007 0.000 1.972 83 A HA -0.173 4.170 4.320 0.038 0.000 0.219 83 A C 2.246 179.832 177.584 0.004 0.000 1.169 83 A CA 1.430 53.469 52.037 0.004 0.000 0.635 83 A CB -0.506 18.496 19.000 0.004 0.000 0.810 83 A HN 0.367 nan 8.150 nan 0.000 0.446 84 R N -0.874 119.629 120.500 0.005 0.000 2.310 84 R HA 0.131 4.494 4.340 0.038 0.000 0.202 84 R C -0.197 176.105 176.300 0.004 0.000 0.933 84 R CA 0.289 56.392 56.100 0.005 0.000 1.054 84 R CB -0.028 30.276 30.300 0.006 0.000 0.985 84 R HN 0.454 nan 8.270 nan 0.000 0.489 85 K N 0.256 120.658 120.400 0.003 0.000 3.117 85 K HA -0.131 4.211 4.320 0.038 0.000 0.269 85 K C 0.153 176.753 176.600 0.001 0.000 1.098 85 K CA 0.700 56.988 56.287 0.001 0.000 0.785 85 K CB -2.166 30.334 32.500 0.001 0.000 1.242 85 K HN 0.227 nan 8.250 nan 0.000 0.491 86 V N -2.200 117.715 119.914 0.002 0.000 3.096 86 V HA 0.028 4.170 4.120 0.038 0.000 0.306 86 V C 1.416 177.507 176.094 -0.005 0.000 1.088 86 V CA 0.120 62.420 62.300 0.000 0.000 1.129 86 V CB 1.022 32.846 31.823 0.002 0.000 1.014 86 V HN 0.164 nan 8.190 nan 0.000 0.486 87 D N 1.885 122.281 120.400 -0.007 0.000 2.183 87 D HA 0.275 4.938 4.640 0.038 0.000 0.205 87 D C 0.700 176.988 176.300 -0.021 0.000 0.962 87 D CA 1.810 55.802 54.000 -0.013 0.000 0.849 87 D CB 0.610 41.402 40.800 -0.012 0.000 0.978 87 D HN 0.946 nan 8.370 nan 0.000 0.488 88 A N 0.362 123.168 122.820 -0.022 0.000 2.520 88 A HA 0.625 4.967 4.320 0.038 0.000 0.298 88 A C -1.231 176.337 177.584 -0.027 0.000 1.051 88 A CA -0.566 51.452 52.037 -0.033 0.000 0.690 88 A CB 1.485 20.459 19.000 -0.042 0.000 1.281 88 A HN 0.008 nan 8.150 nan 0.000 0.402 89 I N 2.124 122.672 120.570 -0.036 0.000 2.406 89 I HA 0.534 4.726 4.170 0.038 0.000 0.290 89 I C 0.275 176.362 176.117 -0.049 0.000 0.999 89 I CA -0.381 60.904 61.300 -0.025 0.000 1.124 89 I CB 2.453 40.449 38.000 -0.006 0.000 1.289 89 I HN 0.787 nan 8.210 nan 0.000 0.441 90 T N 4.691 119.232 114.554 -0.022 0.000 2.908 90 T HA 0.851 5.224 4.350 0.038 0.000 0.290 90 T C -0.671 174.040 174.700 0.019 0.000 1.034 90 T CA -0.770 61.318 62.100 -0.020 0.000 1.010 90 T CB 2.443 71.309 68.868 -0.004 0.000 1.068 90 T HN 0.580 nan 8.240 nan 0.000 0.481 91 I N 1.053 121.644 120.570 0.035 0.000 2.828 91 I HA 0.490 4.683 4.170 0.038 0.000 0.295 91 I C -1.814 174.366 176.117 0.105 0.000 1.459 91 I CA -1.161 60.186 61.300 0.078 0.000 1.015 91 I CB 2.036 40.118 38.000 0.137 0.000 1.345 91 I HN 0.604 nan 8.210 nan 0.000 0.449 92 V N 7.688 127.666 119.914 0.106 0.000 2.288 92 V HA 0.379 4.522 4.120 0.038 0.000 0.266 92 V C -2.267 173.870 176.094 0.071 0.000 1.048 92 V CA -1.535 60.844 62.300 0.133 0.000 0.842 92 V CB 0.488 32.453 31.823 0.236 0.000 1.064 92 V HN 0.520 nan 8.190 nan 0.000 0.472 93 P HA 0.230 nan 4.420 nan 0.000 0.271 93 P C 0.581 177.871 177.300 -0.016 0.000 1.216 93 P CA -0.137 62.995 63.100 0.053 0.000 0.776 93 P CB 0.719 32.476 31.700 0.095 0.000 0.881 94 N N 1.125 119.800 118.700 -0.041 0.000 2.409 94 N HA -0.060 4.702 4.740 0.038 0.000 0.179 94 N C -0.110 175.360 175.510 -0.067 0.000 1.032 94 N CA 1.369 54.382 53.050 -0.061 0.000 0.898 94 N CB 0.073 38.526 38.487 -0.056 0.000 0.971 94 N HN 0.509 nan 8.380 nan 0.000 0.441 95 D N -1.149 119.211 120.400 -0.066 0.000 2.738 95 D HA 0.255 4.917 4.640 0.038 0.000 0.218 95 D C 0.109 176.363 176.300 -0.077 0.000 1.345 95 D CA -0.318 53.641 54.000 -0.069 0.000 0.943 95 D CB 1.426 42.184 40.800 -0.070 0.000 1.514 95 D HN -0.046 nan 8.370 nan 0.000 0.585 96 A N 4.035 126.824 122.820 -0.052 0.000 1.902 96 A HA -0.179 4.164 4.320 0.038 0.000 0.217 96 A C 1.644 179.185 177.584 -0.072 0.000 1.181 96 A CA 1.618 53.638 52.037 -0.028 0.000 0.623 96 A CB -0.373 18.628 19.000 0.002 0.000 0.818 96 A HN 0.685 nan 8.150 nan 0.000 0.443 97 N N -0.419 118.239 118.700 -0.069 0.000 2.250 97 N HA -0.042 4.721 4.740 0.038 0.000 0.181 97 N C 1.406 176.850 175.510 -0.110 0.000 1.017 97 N CA 1.099 54.104 53.050 -0.074 0.000 0.866 97 N CB -0.151 38.306 38.487 -0.050 0.000 0.985 97 N HN 0.208 nan 8.380 nan 0.000 0.429 98 V N 1.073 120.915 119.914 -0.120 0.000 2.469 98 V HA -0.138 4.004 4.120 0.038 0.000 0.251 98 V C 1.731 177.696 176.094 -0.216 0.000 1.064 98 V CA 1.175 63.394 62.300 -0.136 0.000 1.066 98 V CB -0.334 31.420 31.823 -0.115 0.000 0.667 98 V HN 0.412 nan 8.190 nan 0.000 0.461 99 L N -0.479 120.544 121.223 -0.334 0.000 2.591 99 L HA 0.100 4.463 4.340 0.038 0.000 0.228 99 L C 2.344 178.751 176.870 -0.773 0.000 1.133 99 L CA 0.884 55.327 54.840 -0.662 0.000 0.880 99 L CB -0.689 40.776 42.059 -0.991 0.000 1.033 99 L HN 0.394 nan 8.230 nan 0.000 0.450 100 E N 0.628 120.613 120.200 -0.358 0.000 2.047 100 E HA -0.148 4.225 4.350 0.038 0.000 0.191 100 E C -0.377 176.168 176.600 -0.093 0.000 0.987 100 E CA 1.179 57.489 56.400 -0.150 0.000 0.799 100 E CB -0.863 28.806 29.700 -0.052 0.000 0.752 100 E HN 0.332 nan 8.360 nan 0.000 0.449 101 P HA -0.106 nan 4.420 nan 0.000 0.216 101 P C 1.825 179.101 177.300 -0.041 0.000 1.153 101 P CA 0.809 63.874 63.100 -0.058 0.000 0.848 101 P CB 0.035 31.698 31.700 -0.062 0.000 0.787 102 V N -1.583 118.278 119.914 -0.089 0.000 2.548 102 V HA -0.178 3.964 4.120 0.038 0.000 0.249 102 V C 1.912 178.066 176.094 0.101 0.000 1.055 102 V CA 1.536 63.818 62.300 -0.030 0.000 1.065 102 V CB -1.154 30.628 31.823 -0.067 0.000 0.681 102 V HN -0.099 nan 8.190 nan 0.000 0.462 103 F N 0.923 120.855 119.950 -0.030 0.000 2.146 103 F HA -0.066 4.483 4.527 0.036 0.000 0.298 103 F C 2.337 178.113 175.800 -0.040 0.000 1.096 103 F CA 1.281 59.260 58.000 -0.035 0.000 1.275 103 F CB -1.094 37.883 39.000 -0.039 0.000 1.008 103 F HN 0.174 nan 8.300 nan 0.000 0.480 104 K N 0.469 120.963 120.400 0.156 0.000 2.020 104 K HA -0.227 4.116 4.320 0.038 0.000 0.212 104 K C 2.058 178.682 176.600 0.040 0.000 1.050 104 K CA 1.801 58.126 56.287 0.063 0.000 0.929 104 K CB -0.281 32.237 32.500 0.029 0.000 0.714 104 K HN 0.200 nan 8.250 nan 0.000 0.443 105 K N 0.341 120.764 120.400 0.039 0.000 2.044 105 K HA -0.191 4.151 4.320 0.038 0.000 0.210 105 K C 2.268 178.884 176.600 0.027 0.000 1.049 105 K CA 1.508 57.809 56.287 0.024 0.000 0.927 105 K CB -0.272 32.239 32.500 0.019 0.000 0.713 105 K HN 0.175 nan 8.250 nan 0.000 0.443 106 A N 1.767 124.618 122.820 0.050 0.000 1.883 106 A HA -0.200 4.143 4.320 0.038 0.000 0.217 106 A C 2.097 179.685 177.584 0.006 0.000 1.186 106 A CA 1.435 53.493 52.037 0.034 0.000 0.624 106 A CB -0.383 18.653 19.000 0.059 0.000 0.822 106 A HN 0.148 nan 8.150 nan 0.000 0.444 107 R N 0.012 120.511 120.500 -0.000 0.000 2.081 107 R HA -0.119 4.244 4.340 0.038 0.000 0.235 107 R C 1.537 177.823 176.300 -0.023 0.000 1.131 107 R CA 1.584 57.667 56.100 -0.029 0.000 0.960 107 R CB -1.026 29.248 30.300 -0.043 0.000 0.856 107 R HN 0.528 nan 8.270 nan 0.000 0.436 108 D N 0.624 121.017 120.400 -0.013 0.000 2.178 108 D HA -0.093 4.570 4.640 0.038 0.000 0.201 108 D C 1.463 177.756 176.300 -0.011 0.000 0.980 108 D CA 1.341 55.333 54.000 -0.013 0.000 0.842 108 D CB -0.100 40.695 40.800 -0.008 0.000 0.948 108 D HN 0.221 nan 8.370 nan 0.000 0.472 109 A N -0.428 122.388 122.820 -0.007 0.000 2.235 109 A HA 0.380 4.722 4.320 0.038 0.000 0.208 109 A C 1.713 179.291 177.584 -0.010 0.000 1.172 109 A CA 1.069 53.103 52.037 -0.006 0.000 0.786 109 A CB -0.235 18.764 19.000 -0.001 0.000 0.804 109 A HN 0.250 nan 8.150 nan 0.000 0.479 110 G N -0.995 107.796 108.800 -0.016 0.000 2.132 110 G HA2 -0.199 3.783 3.960 0.038 0.000 0.228 110 G HA3 -0.199 3.783 3.960 0.038 0.000 0.228 110 G C -0.030 174.857 174.900 -0.022 0.000 1.000 110 G CA 0.217 45.306 45.100 -0.020 0.000 0.693 110 G HN 0.466 nan 8.290 nan 0.000 0.515 111 I N 0.854 121.410 120.570 -0.023 0.000 2.359 111 I HA 0.371 4.564 4.170 0.038 0.000 0.294 111 I C 0.952 177.043 176.117 -0.045 0.000 0.987 111 I CA -1.209 60.075 61.300 -0.026 0.000 1.225 111 I CB 1.792 39.783 38.000 -0.015 0.000 1.366 111 I HN -0.126 nan 8.210 nan 0.000 0.466 112 V N 7.258 127.143 119.914 -0.048 0.000 2.585 112 V HA 0.070 4.213 4.120 0.038 0.000 0.296 112 V C 0.182 176.221 176.094 -0.093 0.000 1.035 112 V CA -0.098 62.164 62.300 -0.064 0.000 1.084 112 V CB 1.226 33.021 31.823 -0.048 0.000 0.953 112 V HN 0.395 nan 8.190 nan 0.000 0.483 113 V N 7.121 126.948 119.914 -0.145 0.000 2.407 113 V HA 0.499 4.641 4.120 0.038 0.000 0.291 113 V C -0.244 175.705 176.094 -0.241 0.000 1.018 113 V CA -0.424 61.726 62.300 -0.250 0.000 0.842 113 V CB 1.488 33.072 31.823 -0.399 0.000 0.996 113 V HN 0.619 nan 8.190 nan 0.000 0.426 114 L N 4.628 125.735 121.223 -0.192 0.000 2.362 114 L HA 0.788 5.151 4.340 0.038 0.000 0.271 114 L C 0.252 177.050 176.870 -0.121 0.000 1.002 114 L CA -0.453 54.322 54.840 -0.109 0.000 0.818 114 L CB 2.577 44.618 42.059 -0.029 0.000 1.298 114 L HN 0.741 nan 8.230 nan 0.000 0.420 115 T N -1.420 113.094 114.554 -0.067 0.000 2.932 115 T HA 0.401 4.773 4.350 0.038 0.000 0.289 115 T C -0.673 174.064 174.700 0.062 0.000 1.039 115 T CA -0.843 61.252 62.100 -0.007 0.000 1.024 115 T CB 2.281 71.148 68.868 -0.001 0.000 1.090 115 T HN 0.625 nan 8.240 nan 0.000 0.496 116 N N 0.453 119.213 118.700 0.100 0.000 2.258 116 N HA 0.175 4.938 4.740 0.038 0.000 0.299 116 N C -0.729 174.862 175.510 0.135 0.000 1.047 116 N CA -0.435 52.700 53.050 0.142 0.000 0.814 116 N CB 1.358 39.967 38.487 0.203 0.000 1.413 116 N HN 0.954 nan 8.380 nan 0.000 0.478 117 E N 0.466 120.728 120.200 0.104 0.000 2.513 117 E HA -0.162 4.210 4.350 0.038 0.000 0.257 117 E C -1.047 175.522 176.600 -0.051 0.000 1.098 117 E CA 0.369 56.773 56.400 0.007 0.000 0.752 117 E CB -1.415 28.314 29.700 0.047 0.000 1.324 117 E HN 0.386 nan 8.360 nan 0.000 0.403 118 S N 0.411 116.106 115.700 -0.010 0.000 2.472 118 S HA 0.256 4.749 4.470 0.038 0.000 0.191 118 S C -2.619 171.982 174.600 0.001 0.000 1.244 118 S CA -1.177 57.017 58.200 -0.010 0.000 1.227 118 S CB 0.663 63.888 63.200 0.043 0.000 1.381 118 S HN 0.002 nan 8.310 nan 0.000 0.394 119 P HA 0.265 nan 4.420 nan 0.000 0.267 119 P C 0.957 178.260 177.300 0.006 0.000 1.205 119 P CA 1.183 64.287 63.100 0.008 0.000 0.765 119 P CB 0.455 32.155 31.700 0.001 0.000 0.828 120 G N 1.730 110.540 108.800 0.018 0.000 2.176 120 G HA2 -0.279 3.704 3.960 0.038 0.000 0.253 120 G HA3 -0.279 3.704 3.960 0.038 0.000 0.253 120 G C 0.279 175.187 174.900 0.013 0.000 0.979 120 G CA 0.044 45.151 45.100 0.012 0.000 0.641 120 G HN 0.685 nan 8.290 nan 0.000 0.530 121 Q N 0.967 120.781 119.800 0.023 0.000 2.264 121 Q HA 0.342 4.704 4.340 0.038 0.000 0.296 121 Q C -0.656 175.359 176.000 0.025 0.000 1.103 121 Q CA -0.292 55.541 55.803 0.050 0.000 0.967 121 Q CB 0.857 29.641 28.738 0.077 0.000 1.090 121 Q HN 0.283 nan 8.270 nan 0.000 0.379 122 P HA -0.080 nan 4.420 nan 0.000 0.217 122 P C 0.201 177.483 177.300 -0.030 0.000 1.150 122 P CA 1.196 64.297 63.100 0.001 0.000 0.832 122 P CB 0.391 32.097 31.700 0.010 0.000 0.787 123 S N -1.426 114.285 115.700 0.017 0.000 2.556 123 S HA 0.320 4.812 4.470 0.038 0.000 0.216 123 S C 0.884 175.405 174.600 -0.132 0.000 0.970 123 S CA -0.281 57.907 58.200 -0.021 0.000 0.912 123 S CB -0.294 62.960 63.200 0.090 0.000 0.790 123 S HN 0.110 nan 8.310 nan 0.000 0.504 124 A N 1.762 124.471 122.820 -0.184 0.000 2.401 124 A HA 0.351 4.693 4.320 0.038 0.000 0.259 124 A C 0.866 178.268 177.584 -0.302 0.000 1.103 124 A CA -0.463 51.404 52.037 -0.283 0.000 0.789 124 A CB 0.072 18.932 19.000 -0.234 0.000 1.035 124 A HN 0.321 nan 8.150 nan 0.000 0.491 125 N N 0.448 118.972 118.700 -0.293 0.000 2.069 125 N HA -0.076 4.687 4.740 0.038 0.000 0.191 125 N C -0.565 174.533 175.510 -0.687 0.000 1.031 125 N CA 1.788 54.586 53.050 -0.420 0.000 0.852 125 N CB -0.095 38.299 38.487 -0.156 0.000 1.018 125 N HN 0.790 nan 8.380 nan 0.000 0.423 126 W N -1.089 120.123 121.300 -0.146 0.000 3.213 126 W HA 0.302 4.984 4.660 0.037 0.000 0.318 126 W C -1.278 175.198 176.519 -0.072 0.000 1.248 126 W CA -0.945 56.355 57.345 -0.075 0.000 1.187 126 W CB 1.101 30.503 29.460 -0.097 0.000 1.403 126 W HN -0.263 nan 8.180 nan 0.000 0.556 127 D N 0.893 121.433 120.400 0.234 0.000 2.163 127 D HA 0.642 5.305 4.640 0.038 0.000 0.248 127 D C -1.439 174.961 176.300 0.165 0.000 1.035 127 D CA -0.307 53.779 54.000 0.143 0.000 0.872 127 D CB 1.644 42.500 40.800 0.093 0.000 1.183 127 D HN 0.096 nan 8.370 nan 0.000 0.445 128 V N 3.675 123.667 119.914 0.130 0.000 2.495 128 V HA 0.479 4.622 4.120 0.038 0.000 0.298 128 V C -0.349 175.825 176.094 0.134 0.000 1.031 128 V CA -0.740 61.642 62.300 0.137 0.000 0.871 128 V CB 1.599 33.514 31.823 0.153 0.000 0.988 128 V HN 0.563 nan 8.190 nan 0.000 0.432 129 E N 3.737 124.014 120.200 0.127 0.000 2.288 129 E HA 0.502 4.875 4.350 0.038 0.000 0.268 129 E C -0.165 176.489 176.600 0.090 0.000 0.885 129 E CA -0.717 55.735 56.400 0.086 0.000 0.767 129 E CB 2.646 32.396 29.700 0.083 0.000 1.220 129 E HN 0.346 nan 8.360 nan 0.000 0.427 130 I N 1.140 121.640 120.570 -0.116 0.000 3.968 130 I HA 0.111 4.303 4.170 0.038 0.000 0.328 130 I C 0.756 176.789 176.117 -0.141 0.000 1.290 130 I CA 0.275 61.476 61.300 -0.164 0.000 1.163 130 I CB -0.566 37.102 38.000 -0.553 0.000 1.024 130 I HN 0.424 nan 8.210 nan 0.000 0.413 131 I N -2.319 118.161 120.570 -0.149 0.000 3.264 131 I HA 0.572 4.765 4.170 0.038 0.000 0.315 131 I C -0.657 175.498 176.117 0.064 0.000 1.154 131 I CA -1.268 59.997 61.300 -0.059 0.000 0.962 131 I CB 1.413 39.220 38.000 -0.322 0.000 1.265 131 I HN -0.132 nan 8.210 nan 0.000 0.463 132 D N 1.319 121.758 120.400 0.065 0.000 2.232 132 D HA 0.317 4.980 4.640 0.038 0.000 0.242 132 D C 0.403 176.773 176.300 0.117 0.000 1.093 132 D CA -0.114 53.935 54.000 0.082 0.000 0.845 132 D CB 0.952 41.722 40.800 -0.050 0.000 1.124 132 D HN 0.526 nan 8.370 nan 0.000 0.467 133 N N 2.493 121.311 118.700 0.196 0.000 2.137 133 N HA -0.195 4.568 4.740 0.038 0.000 0.190 133 N C 1.083 176.735 175.510 0.237 0.000 1.017 133 N CA 1.034 54.272 53.050 0.313 0.000 0.859 133 N CB 0.003 38.688 38.487 0.329 0.000 1.002 133 N HN 0.617 nan 8.380 nan 0.000 0.428 134 E N 0.510 120.800 120.200 0.152 0.000 2.190 134 E HA 0.050 4.422 4.350 0.038 0.000 0.191 134 E C 1.579 178.214 176.600 0.058 0.000 0.978 134 E CA 0.909 57.379 56.400 0.117 0.000 0.839 134 E CB 0.029 29.799 29.700 0.115 0.000 0.787 134 E HN 0.199 nan 8.360 nan 0.000 0.473 135 K N -1.115 119.306 120.400 0.035 0.000 2.296 135 K HA -0.026 4.317 4.320 0.038 0.000 0.200 135 K C 1.661 178.271 176.600 0.017 0.000 1.048 135 K CA 0.460 56.740 56.287 -0.012 0.000 0.966 135 K CB -0.154 32.321 32.500 -0.042 0.000 0.754 135 K HN 0.099 nan 8.250 nan 0.000 0.466 136 F N 1.200 121.089 119.950 -0.102 0.000 2.113 136 F HA -0.091 4.457 4.527 0.035 0.000 0.297 136 F C 2.013 177.770 175.800 -0.072 0.000 1.103 136 F CA 1.385 59.320 58.000 -0.109 0.000 1.248 136 F CB -0.613 38.282 39.000 -0.174 0.000 0.999 136 F HN 0.037 nan 8.300 nan 0.000 0.475 137 A N 0.275 123.087 122.820 -0.013 0.000 1.883 137 A HA -0.096 4.246 4.320 0.038 0.000 0.217 137 A C 2.429 179.778 177.584 -0.392 0.000 1.186 137 A CA 2.022 53.976 52.037 -0.138 0.000 0.624 137 A CB -1.593 17.397 19.000 -0.017 0.000 0.822 137 A HN 0.475 nan 8.150 nan 0.000 0.444 138 A N -0.120 122.355 122.820 -0.574 0.000 1.908 138 A HA -0.203 4.139 4.320 0.038 0.000 0.218 138 A C 1.912 179.095 177.584 -0.668 0.000 1.181 138 A CA 1.750 53.111 52.037 -1.127 0.000 0.627 138 A CB -0.587 18.013 19.000 -0.667 0.000 0.818 138 A HN 0.664 nan 8.150 nan 0.000 0.445 139 E N -1.432 118.513 120.200 -0.424 0.000 2.077 139 E HA -0.208 4.165 4.350 0.038 0.000 0.193 139 E C 1.832 178.066 176.600 -0.611 0.000 0.989 139 E CA 1.410 57.536 56.400 -0.457 0.000 0.800 139 E CB -0.369 29.048 29.700 -0.471 0.000 0.746 139 E HN 0.763 nan 8.360 nan 0.000 0.452 140 Y N 0.783 120.703 120.300 -0.633 0.000 2.053 140 Y HA -0.295 4.279 4.550 0.041 0.000 0.277 140 Y C 2.447 178.014 175.900 -0.555 0.000 1.159 140 Y CA 1.363 59.084 58.100 -0.632 0.000 1.125 140 Y CB -0.555 37.568 38.460 -0.563 0.000 0.969 140 Y HN -0.107 nan 8.280 nan 0.000 0.492 141 V N -0.157 119.563 119.914 -0.324 0.000 2.358 141 V HA -0.227 3.916 4.120 0.038 0.000 0.246 141 V C 2.167 178.142 176.094 -0.199 0.000 1.047 141 V CA 1.903 64.048 62.300 -0.259 0.000 1.035 141 V CB -0.488 31.287 31.823 -0.080 0.000 0.658 141 V HN 0.382 nan 8.190 nan 0.000 0.452 142 E N -0.764 119.351 120.200 -0.142 0.000 2.077 142 E HA -0.103 4.270 4.350 0.038 0.000 0.193 142 E C 1.154 177.715 176.600 -0.065 0.000 0.989 142 E CA 0.639 57.030 56.400 -0.016 0.000 0.800 142 E CB -0.307 29.430 29.700 0.062 0.000 0.746 142 E HN 0.709 nan 8.360 nan 0.000 0.452 146 K N 0.688 120.937 120.400 -0.251 0.000 2.032 146 K HA -0.082 4.261 4.320 0.038 0.000 0.209 146 K C 1.414 177.945 176.600 -0.115 0.000 1.048 146 K CA 1.322 57.515 56.287 -0.156 0.000 0.927 146 K CB -0.139 32.279 32.500 -0.138 0.000 0.712 146 K HN 0.492 nan 8.250 nan 0.000 0.441 150 G N 0.002 108.702 108.800 -0.165 0.000 2.155 150 G HA2 0.130 4.113 3.960 0.038 0.000 0.257 150 G HA3 0.130 4.113 3.960 0.038 0.000 0.257 150 G C 0.243 175.137 174.900 -0.011 0.000 0.983 150 G CA 1.343 46.340 45.100 -0.172 0.000 0.676 150 G HN 1.930 nan 8.290 nan 0.000 0.528 151 K N -1.750 118.636 120.400 -0.023 0.000 2.532 151 K HA 1.042 5.385 4.320 0.038 0.000 0.265 151 K C 0.307 176.894 176.600 -0.021 0.000 0.948 151 K CA 0.320 56.619 56.287 0.020 0.000 0.842 151 K CB 1.592 34.126 32.500 0.057 0.000 1.392 151 K HN 2.336 nan 8.250 nan 0.000 0.436 152 G N -0.587 108.179 108.800 -0.057 0.000 2.354 152 G HA2 0.347 4.329 3.960 0.038 0.000 0.582 152 G HA3 0.347 4.329 3.960 0.038 0.000 0.582 152 G C -0.055 174.610 174.900 -0.391 0.000 1.316 152 G CA -0.262 44.769 45.100 -0.115 0.000 0.995 152 G HN 1.529 nan 8.290 nan 0.000 0.573 153 G N -0.964 107.677 108.800 -0.266 0.000 2.412 153 G HA2 0.925 4.908 3.960 0.038 0.000 0.318 153 G HA3 0.925 4.908 3.960 0.038 0.000 0.318 153 G C -0.573 174.298 174.900 -0.049 0.000 1.146 153 G CA 0.232 45.148 45.100 -0.307 0.000 0.882 153 G HN 1.912 nan 8.290 nan 0.000 0.501 154 Y N -1.301 118.889 120.300 -0.182 0.000 2.655 154 Y HA 0.791 5.359 4.550 0.030 0.000 0.336 154 Y C -1.304 174.524 175.900 -0.120 0.000 1.154 154 Y CA -1.692 56.331 58.100 -0.130 0.000 1.055 154 Y CB 1.586 39.975 38.460 -0.119 0.000 1.295 154 Y HN 0.698 nan 8.280 nan 0.000 0.465 155 V N 2.515 122.412 119.914 -0.027 0.000 3.049 155 V HA 0.663 4.806 4.120 0.038 0.000 0.309 155 V C -1.471 174.580 176.094 -0.072 0.000 1.148 155 V CA -1.177 61.061 62.300 -0.103 0.000 0.990 155 V CB 2.259 34.043 31.823 -0.066 0.000 1.039 155 V HN 0.798 nan 8.190 nan 0.000 0.430 156 I N 5.130 125.693 120.570 -0.011 0.000 2.433 156 I HA 0.491 4.684 4.170 0.038 0.000 0.292 156 I C -1.446 174.767 176.117 0.160 0.000 1.001 156 I CA -0.681 60.608 61.300 -0.018 0.000 1.119 156 I CB 1.860 39.926 38.000 0.111 0.000 1.289 156 I HN 0.483 nan 8.210 nan 0.000 0.438 157 Y N 5.366 125.646 120.300 -0.034 0.000 2.341 157 Y HA 0.578 5.149 4.550 0.035 0.000 0.337 157 Y C 0.188 176.131 175.900 0.072 0.000 1.014 157 Y CA -1.472 56.636 58.100 0.013 0.000 1.111 157 Y CB 1.567 40.021 38.460 -0.011 0.000 1.194 157 Y HN 0.269 nan 8.280 nan 0.000 0.462 158 V N -0.673 119.428 119.914 0.311 0.000 2.960 158 V HA 0.843 4.985 4.120 0.038 0.000 0.315 158 V C 0.803 177.106 176.094 0.350 0.000 1.087 158 V CA -0.435 62.091 62.300 0.377 0.000 0.982 158 V CB 1.654 33.688 31.823 0.352 0.000 1.039 158 V HN 0.795 nan 8.190 nan 0.000 0.437 159 G N 1.390 110.519 108.800 0.549 0.000 2.422 159 G HA2 0.241 4.223 3.960 0.038 0.000 0.218 159 G HA3 0.241 4.223 3.960 0.038 0.000 0.218 159 G C 0.613 175.590 174.900 0.129 0.000 1.140 159 G CA 1.105 46.372 45.100 0.278 0.000 0.775 159 G HN 1.623 nan 8.290 nan 0.000 0.545 160 S N -2.190 113.572 115.700 0.103 0.000 2.636 160 S HA 0.405 4.898 4.470 0.038 0.000 0.268 160 S C 0.360 174.995 174.600 0.058 0.000 1.159 160 S CA -0.713 57.520 58.200 0.054 0.000 0.815 160 S CB 0.648 63.857 63.200 0.015 0.000 1.130 160 S HN -0.046 nan 8.310 nan 0.000 0.471 161 L N 1.044 122.290 121.223 0.038 0.000 2.552 161 L HA 0.131 4.493 4.340 0.038 0.000 0.227 161 L C 2.080 178.961 176.870 0.019 0.000 1.146 161 L CA 1.298 56.161 54.840 0.037 0.000 0.858 161 L CB -0.611 41.465 42.059 0.029 0.000 0.969 161 L HN 1.018 nan 8.230 nan 0.000 0.451 162 T N -5.391 109.163 114.554 0.001 0.000 3.004 162 T HA 0.142 4.514 4.350 0.038 0.000 0.266 162 T C 0.509 175.184 174.700 -0.042 0.000 0.986 162 T CA -0.188 61.902 62.100 -0.018 0.000 0.902 162 T CB 0.109 68.963 68.868 -0.024 0.000 1.118 162 T HN -0.069 nan 8.240 nan 0.000 0.522 163 V N 4.572 124.451 119.914 -0.059 0.000 2.599 163 V HA 0.208 4.350 4.120 0.038 0.000 0.300 163 V C -1.090 174.922 176.094 -0.137 0.000 1.034 163 V CA -1.526 60.699 62.300 -0.124 0.000 1.115 163 V CB 1.594 33.289 31.823 -0.212 0.000 0.934 163 V HN 0.176 nan 8.190 nan 0.000 0.485 164 P HA -0.110 nan 4.420 nan 0.000 0.214 164 P C 1.248 178.415 177.300 -0.220 0.000 1.162 164 P CA 0.969 63.986 63.100 -0.138 0.000 0.871 164 P CB 0.279 31.917 31.700 -0.104 0.000 0.783 165 Q N -0.398 119.199 119.800 -0.338 0.000 2.083 165 Q HA -0.154 4.209 4.340 0.038 0.000 0.198 165 Q C 2.270 177.850 176.000 -0.700 0.000 0.969 165 Q CA 1.653 57.076 55.803 -0.633 0.000 0.838 165 Q CB -1.060 27.199 28.738 -0.797 0.000 0.900 165 Q HN 0.414 nan 8.270 nan 0.000 0.436 166 H N -0.601 118.188 119.070 -0.469 0.000 2.353 166 H HA -0.113 4.464 4.556 0.035 0.000 0.298 166 H C 1.621 176.855 175.328 -0.156 0.000 1.103 166 H CA 0.979 56.899 56.048 -0.213 0.000 1.293 166 H CB 0.136 29.942 29.762 0.075 0.000 1.372 166 H HN 0.345 nan 8.280 nan 0.000 0.501 167 N N 0.665 119.377 118.700 0.020 0.000 2.270 167 N HA -0.088 4.675 4.740 0.038 0.000 0.181 167 N C 2.013 177.517 175.510 -0.011 0.000 1.016 167 N CA 0.586 53.655 53.050 0.032 0.000 0.870 167 N CB 0.044 38.547 38.487 0.027 0.000 0.979 167 N HN 0.332 nan 8.380 nan 0.000 0.431 168 L N -0.504 120.655 121.223 -0.107 0.000 2.056 168 L HA -0.097 4.266 4.340 0.038 0.000 0.207 168 L C 2.358 179.235 176.870 0.012 0.000 1.078 168 L CA 0.845 55.640 54.840 -0.075 0.000 0.749 168 L CB -0.382 41.584 42.059 -0.154 0.000 0.901 168 L HN 0.206 nan 8.230 nan 0.000 0.433 169 W N 0.290 121.481 121.300 -0.181 0.000 2.358 169 W HA -0.142 4.536 4.660 0.031 0.000 0.303 169 W C 2.741 179.110 176.519 -0.250 0.000 1.208 169 W CA 1.110 58.254 57.345 -0.335 0.000 1.274 169 W CB -1.077 27.858 29.460 -0.874 0.000 1.138 169 W HN 0.170 nan 8.180 nan 0.000 0.515 170 A N 0.458 123.319 122.820 0.068 0.000 1.902 170 A HA -0.211 4.132 4.320 0.038 0.000 0.217 170 A C 1.811 179.509 177.584 0.191 0.000 1.181 170 A CA 2.155 54.349 52.037 0.261 0.000 0.623 170 A CB -0.893 18.288 19.000 0.303 0.000 0.818 170 A HN 0.130 nan 8.150 nan 0.000 0.443 171 D N -0.487 119.996 120.400 0.138 0.000 2.123 171 D HA -0.140 4.522 4.640 0.038 0.000 0.196 171 D C 1.739 178.125 176.300 0.143 0.000 0.992 171 D CA 1.166 55.241 54.000 0.125 0.000 0.833 171 D CB -0.351 40.503 40.800 0.090 0.000 0.954 171 D HN 0.317 nan 8.370 nan 0.000 0.455 172 L N 0.517 121.831 121.223 0.150 0.000 2.156 172 L HA 0.047 4.409 4.340 0.038 0.000 0.208 172 L C 2.125 179.102 176.870 0.178 0.000 1.095 172 L CA 0.935 55.874 54.840 0.165 0.000 0.770 172 L CB -0.537 41.627 42.059 0.176 0.000 0.914 172 L HN 0.039 nan 8.230 nan 0.000 0.439 173 L N -1.773 119.543 121.223 0.156 0.000 2.017 173 L HA -0.185 4.177 4.340 0.038 0.000 0.208 173 L C 2.267 179.246 176.870 0.182 0.000 1.073 173 L CA 1.244 56.158 54.840 0.122 0.000 0.745 173 L CB -0.149 41.970 42.059 0.100 0.000 0.894 173 L HN 0.058 nan 8.230 nan 0.000 0.432 174 V N 0.049 120.093 119.914 0.216 0.000 2.358 174 V HA -0.286 3.856 4.120 0.038 0.000 0.246 174 V C 2.526 178.753 176.094 0.222 0.000 1.047 174 V CA 1.950 64.402 62.300 0.253 0.000 1.035 174 V CB -0.595 31.365 31.823 0.228 0.000 0.658 174 V HN 0.428 nan 8.190 nan 0.000 0.452 175 K N -0.876 119.641 120.400 0.195 0.000 2.009 175 K HA -0.241 4.101 4.320 0.038 0.000 0.210 175 K C 2.212 178.939 176.600 0.212 0.000 1.049 175 K CA 2.211 58.602 56.287 0.173 0.000 0.929 175 K CB -0.450 32.141 32.500 0.151 0.000 0.714 175 K HN 0.516 nan 8.250 nan 0.000 0.440 176 Y N 2.208 122.585 120.300 0.128 0.000 2.128 176 Y HA -0.331 4.239 4.550 0.032 0.000 0.284 176 Y C 2.736 178.764 175.900 0.214 0.000 1.154 176 Y CA 1.837 60.030 58.100 0.155 0.000 1.149 176 Y CB -0.257 38.219 38.460 0.026 0.000 0.976 176 Y HN 0.136 nan 8.280 nan 0.000 0.505 177 Q N 1.065 121.085 119.800 0.366 0.000 2.077 177 Q HA -0.264 4.099 4.340 0.038 0.000 0.206 177 Q C 1.973 178.111 176.000 0.230 0.000 0.989 177 Q CA 2.339 58.323 55.803 0.301 0.000 0.853 177 Q CB -0.307 28.557 28.738 0.210 0.000 0.907 177 Q HN 0.546 nan 8.270 nan 0.000 0.418 178 K N 0.407 120.918 120.400 0.185 0.000 2.280 178 K HA -0.138 4.205 4.320 0.038 0.000 0.202 178 K C 1.615 178.236 176.600 0.035 0.000 1.047 178 K CA 1.365 57.724 56.287 0.120 0.000 0.942 178 K CB 0.007 32.573 32.500 0.110 0.000 0.739 178 K HN 0.473 nan 8.250 nan 0.000 0.457 179 E N -0.844 119.352 120.200 -0.006 0.000 2.501 179 E HA 0.006 4.379 4.350 0.038 0.000 0.200 179 E C 0.318 176.649 176.600 -0.449 0.000 1.016 179 E CA 0.176 56.471 56.400 -0.175 0.000 0.921 179 E CB 0.308 29.905 29.700 -0.172 0.000 1.034 179 E HN 0.376 nan 8.360 nan 0.000 0.468 180 H N -0.805 118.068 119.070 -0.329 0.000 2.348 180 H HA 0.226 4.802 4.556 0.033 0.000 0.233 180 H C -0.608 174.304 175.328 -0.694 0.000 0.889 180 H CA 0.420 56.115 56.048 -0.587 0.000 1.034 180 H CB 0.598 29.898 29.762 -0.770 0.000 1.393 180 H HN 0.035 nan 8.280 nan 0.000 0.422 181 Y N 1.856 122.221 120.300 0.108 0.000 2.787 181 Y HA 0.277 4.848 4.550 0.035 0.000 0.352 181 Y C -1.938 174.009 175.900 0.079 0.000 1.027 181 Y CA -2.810 55.337 58.100 0.079 0.000 1.219 181 Y CB 1.191 39.694 38.460 0.072 0.000 1.110 181 Y HN 0.155 nan 8.280 nan 0.000 0.614 182 P HA -0.076 nan 4.420 nan 0.000 0.225 182 P C -0.075 177.327 177.300 0.169 0.000 1.148 182 P CA 1.150 64.327 63.100 0.129 0.000 0.779 182 P CB 0.630 32.370 31.700 0.066 0.000 0.780 186 E N 1.486 121.374 120.200 -0.518 0.000 2.376 186 E HA 0.125 4.498 4.350 0.038 0.000 0.266 186 E C 1.495 177.899 176.600 -0.327 0.000 1.009 186 E CA 0.234 56.200 56.400 -0.723 0.000 0.902 186 E CB 1.976 31.404 29.700 -0.455 0.000 0.972 186 E HN 0.468 nan 8.360 nan 0.000 0.439 187 V N 0.522 120.199 119.914 -0.394 0.000 2.591 187 V HA -0.029 4.114 4.120 0.038 0.000 0.249 187 V C 0.857 176.664 176.094 -0.479 0.000 1.053 187 V CA 1.386 63.372 62.300 -0.523 0.000 1.068 187 V CB -0.442 30.806 31.823 -0.958 0.000 0.689 187 V HN 0.727 nan 8.190 nan 0.000 0.462 188 T N -2.330 112.047 114.554 -0.295 0.000 2.787 188 T HA 0.532 4.904 4.350 0.038 0.000 0.297 188 T C -0.371 174.283 174.700 -0.077 0.000 1.221 188 T CA -1.008 61.018 62.100 -0.123 0.000 1.006 188 T CB 2.022 70.870 68.868 -0.034 0.000 1.328 188 T HN 0.375 nan 8.240 nan 0.000 0.509 189 R N 0.844 121.333 120.500 -0.017 0.000 2.784 189 R HA 0.280 4.642 4.340 0.038 0.000 0.266 189 R C 1.349 177.673 176.300 0.040 0.000 1.044 189 R CA -0.602 55.505 56.100 0.012 0.000 1.151 189 R CB 0.415 30.731 30.300 0.028 0.000 1.037 189 R HN 0.751 nan 8.270 nan 0.000 0.478 193 V N -3.240 116.643 119.914 -0.052 0.000 3.398 193 V HA 0.597 4.740 4.120 0.038 0.000 0.298 193 V C 1.661 177.728 176.094 -0.046 0.000 1.496 193 V CA 0.948 63.177 62.300 -0.117 0.000 1.044 193 V CB 0.553 32.185 31.823 -0.317 0.000 0.880 193 V HN 0.237 nan 8.190 nan 0.000 0.443 194 A N 0.567 123.423 122.820 0.061 0.000 2.121 194 A HA 0.039 4.381 4.320 0.038 0.000 0.218 194 A C 1.837 179.489 177.584 0.112 0.000 1.154 194 A CA 1.407 53.520 52.037 0.128 0.000 0.679 194 A CB -0.266 18.847 19.000 0.189 0.000 0.795 194 A HN 0.528 nan 8.150 nan 0.000 0.458 195 E N -0.155 120.109 120.200 0.106 0.000 2.479 195 E HA 0.086 4.459 4.350 0.038 0.000 0.193 195 E C -0.010 176.636 176.600 0.076 0.000 1.049 195 E CA 0.213 56.676 56.400 0.105 0.000 0.870 195 E CB 0.186 29.958 29.700 0.120 0.000 0.944 195 E HN 0.338 nan 8.360 nan 0.000 0.492 196 S N 0.379 116.109 115.700 0.049 0.000 2.552 196 S HA 0.271 4.763 4.470 0.038 0.000 0.314 196 S C 1.172 175.787 174.600 0.026 0.000 1.099 196 S CA -0.576 57.644 58.200 0.033 0.000 1.070 196 S CB 1.374 64.580 63.200 0.012 0.000 0.998 196 S HN -0.160 nan 8.310 nan 0.000 0.474 197 V N 4.605 124.540 119.914 0.035 0.000 2.287 197 V HA -0.139 4.003 4.120 0.038 0.000 0.248 197 V C 2.246 178.351 176.094 0.019 0.000 1.053 197 V CA 2.521 64.841 62.300 0.033 0.000 1.027 197 V CB -0.890 30.954 31.823 0.036 0.000 0.646 197 V HN 0.988 nan 8.190 nan 0.000 0.447 198 D N 0.177 120.585 120.400 0.013 0.000 2.103 198 D HA -0.234 4.429 4.640 0.038 0.000 0.190 198 D C 1.774 178.067 176.300 -0.013 0.000 0.997 198 D CA 1.874 55.876 54.000 0.004 0.000 0.833 198 D CB -0.181 40.622 40.800 0.004 0.000 0.961 198 D HN 0.412 nan 8.370 nan 0.000 0.447 199 D N -0.690 119.694 120.400 -0.027 0.000 2.144 199 D HA -0.129 4.533 4.640 0.038 0.000 0.199 199 D C 2.301 178.533 176.300 -0.115 0.000 0.984 199 D CA 1.550 55.513 54.000 -0.062 0.000 0.834 199 D CB -0.512 40.248 40.800 -0.067 0.000 0.955 199 D HN 0.381 nan 8.370 nan 0.000 0.465 200 S N 0.155 115.795 115.700 -0.099 0.000 2.436 200 S HA -0.083 4.409 4.470 0.038 0.000 0.228 200 S C 1.907 176.515 174.600 0.014 0.000 1.014 200 S CA 0.305 58.431 58.200 -0.122 0.000 0.950 200 S CB 0.057 63.269 63.200 0.020 0.000 0.784 200 S HN 0.104 nan 8.310 nan 0.000 0.504 201 R N 1.978 122.490 120.500 0.020 0.000 2.062 201 R HA -0.008 4.355 4.340 0.038 0.000 0.231 201 R C 2.600 178.916 176.300 0.026 0.000 1.136 201 R CA 1.445 57.566 56.100 0.036 0.000 0.948 201 R CB -0.562 29.753 30.300 0.025 0.000 0.845 201 R HN 0.541 nan 8.270 nan 0.000 0.430 202 R N -0.095 120.406 120.500 0.001 0.000 2.083 202 R HA -0.112 4.251 4.340 0.038 0.000 0.237 202 R C 1.976 178.279 176.300 0.006 0.000 1.137 202 R CA 2.296 58.397 56.100 0.000 0.000 0.951 202 R CB -0.465 29.828 30.300 -0.012 0.000 0.851 202 R HN 0.232 nan 8.270 nan 0.000 0.434 203 T N 0.070 114.607 114.554 -0.029 0.000 2.746 203 T HA -0.108 4.264 4.350 0.038 0.000 0.267 203 T C 1.713 176.472 174.700 0.098 0.000 1.039 203 T CA 1.920 64.008 62.100 -0.019 0.000 1.142 203 T CB -0.327 68.419 68.868 -0.204 0.000 0.866 203 T HN 0.421 nan 8.240 nan 0.000 0.444 204 T N 2.387 117.026 114.554 0.142 0.000 2.777 204 T HA 0.073 4.445 4.350 0.038 0.000 0.266 204 T C 2.007 176.773 174.700 0.110 0.000 1.040 204 T CA 0.776 62.986 62.100 0.184 0.000 1.141 204 T CB -0.430 68.546 68.868 0.181 0.000 0.868 204 T HN 0.243 nan 8.240 nan 0.000 0.444 205 L N 0.968 122.235 121.223 0.074 0.000 2.017 205 L HA -0.141 4.221 4.340 0.038 0.000 0.208 205 L C 2.545 179.447 176.870 0.053 0.000 1.073 205 L CA 1.281 56.151 54.840 0.051 0.000 0.745 205 L CB -0.625 41.453 42.059 0.033 0.000 0.894 205 L HN 0.163 nan 8.230 nan 0.000 0.432 206 D N 0.099 120.532 120.400 0.055 0.000 2.104 206 D HA -0.070 4.592 4.640 0.038 0.000 0.194 206 D C 1.308 177.657 176.300 0.081 0.000 0.994 206 D CA 0.877 54.908 54.000 0.051 0.000 0.830 206 D CB -0.221 40.608 40.800 0.048 0.000 0.959 206 D HN 0.148 nan 8.370 nan 0.000 0.452 210 T N 0.197 114.678 114.554 -0.121 0.000 2.896 210 T HA 0.065 4.438 4.350 0.038 0.000 0.263 210 T C -0.228 174.159 174.700 -0.522 0.000 1.050 210 T CA 0.992 62.873 62.100 -0.366 0.000 1.140 210 T CB -0.107 68.433 68.868 -0.547 0.000 0.877 210 T HN 0.134 nan 8.240 nan 0.000 0.457 211 Y N 0.824 121.142 120.300 0.031 0.000 2.555 211 Y HA 0.354 4.929 4.550 0.042 0.000 0.326 211 Y C -2.136 173.786 175.900 0.038 0.000 0.984 211 Y CA -3.058 55.065 58.100 0.038 0.000 1.298 211 Y CB 1.491 39.979 38.460 0.047 0.000 1.094 211 Y HN 0.011 nan 8.280 nan 0.000 0.500 212 P HA -0.114 nan 4.420 nan 0.000 0.223 212 P C 0.843 178.205 177.300 0.105 0.000 1.151 212 P CA 1.308 64.460 63.100 0.088 0.000 0.787 212 P CB 0.490 32.223 31.700 0.055 0.000 0.788 213 D N -1.358 119.129 120.400 0.145 0.000 2.328 213 D HA 0.026 4.689 4.640 0.038 0.000 0.221 213 D C 0.134 176.495 176.300 0.102 0.000 1.072 213 D CA -0.278 53.797 54.000 0.124 0.000 0.850 213 D CB -0.539 40.359 40.800 0.164 0.000 0.922 213 D HN -0.061 nan 8.370 nan 0.000 0.516 214 L N 0.895 122.190 121.223 0.120 0.000 2.477 214 L HA 0.160 4.523 4.340 0.038 0.000 0.272 214 L C 0.713 177.612 176.870 0.049 0.000 1.157 214 L CA 0.848 55.732 54.840 0.073 0.000 0.889 214 L CB 0.443 42.567 42.059 0.108 0.000 1.158 214 L HN -0.140 nan 8.230 nan 0.000 0.473 215 K N 4.234 124.653 120.400 0.032 0.000 2.450 215 K HA 0.516 4.858 4.320 0.038 0.000 0.206 215 K C -0.412 176.210 176.600 0.038 0.000 1.148 215 K CA 0.297 56.600 56.287 0.026 0.000 1.014 215 K CB 0.923 33.432 32.500 0.014 0.000 0.966 215 K HN 0.640 nan 8.250 nan 0.000 0.566 216 A N 1.051 123.906 122.820 0.057 0.000 2.488 216 A HA 0.545 4.887 4.320 0.038 0.000 0.295 216 A C -1.269 176.340 177.584 0.042 0.000 1.045 216 A CA -0.566 51.525 52.037 0.090 0.000 0.703 216 A CB 1.590 20.688 19.000 0.162 0.000 1.271 216 A HN -0.076 nan 8.150 nan 0.000 0.400 217 V N 2.410 122.306 119.914 -0.030 0.000 2.417 217 V HA 0.537 4.680 4.120 0.038 0.000 0.291 217 V C -0.317 175.666 176.094 -0.185 0.000 1.024 217 V CA -0.545 61.636 62.300 -0.199 0.000 0.861 217 V CB 1.524 33.178 31.823 -0.282 0.000 0.985 217 V HN 0.691 nan 8.190 nan 0.000 0.436 218 V N 3.787 123.527 119.914 -0.289 0.000 2.459 218 V HA 0.608 4.750 4.120 0.038 0.000 0.295 218 V C 0.052 175.831 176.094 -0.525 0.000 1.029 218 V CA -0.204 61.894 62.300 -0.336 0.000 0.874 218 V CB 1.926 33.501 31.823 -0.415 0.000 0.985 218 V HN 0.860 nan 8.190 nan 0.000 0.438 219 S N 3.311 118.731 115.700 -0.467 0.000 2.561 219 S HA 0.593 5.085 4.470 0.038 0.000 0.303 219 S C -0.017 174.315 174.600 -0.446 0.000 1.110 219 S CA -0.453 57.537 58.200 -0.350 0.000 1.034 219 S CB 0.759 63.909 63.200 -0.084 0.000 1.010 219 S HN 0.452 nan 8.310 nan 0.000 0.482 220 F N 2.882 122.711 119.950 -0.200 0.000 2.789 220 F HA 0.324 4.871 4.527 0.033 0.000 0.300 220 F C 1.712 177.181 175.800 -0.553 0.000 1.132 220 F CA 0.078 57.852 58.000 -0.377 0.000 1.404 220 F CB -0.172 38.583 39.000 -0.409 0.000 1.114 220 F HN 0.643 nan 8.300 nan 0.000 0.584 221 G N -0.410 108.295 108.800 -0.158 0.000 2.400 221 G HA2 0.346 4.329 3.960 0.038 0.000 0.301 221 G HA3 0.346 4.329 3.960 0.038 0.000 0.301 221 G C 0.759 175.612 174.900 -0.078 0.000 1.154 221 G CA 0.045 45.138 45.100 -0.011 0.000 0.852 221 G HN 0.166 nan 8.290 nan 0.000 0.511 222 S N 0.915 116.526 115.700 -0.147 0.000 2.489 222 S HA -0.079 4.414 4.470 0.038 0.000 0.228 222 S C 1.564 176.172 174.600 0.014 0.000 0.995 222 S CA 0.610 58.754 58.200 -0.094 0.000 0.934 222 S CB -0.031 63.103 63.200 -0.111 0.000 0.771 222 S HN 0.447 nan 8.310 nan 0.000 0.522 223 N N 1.759 120.482 118.700 0.038 0.000 2.424 223 N HA 0.163 4.926 4.740 0.038 0.000 0.178 223 N C 1.772 177.319 175.510 0.062 0.000 1.060 223 N CA 0.900 53.984 53.050 0.058 0.000 0.901 223 N CB -0.738 37.790 38.487 0.069 0.000 0.979 223 N HN 0.579 nan 8.380 nan 0.000 0.451 224 G N 1.945 110.789 108.800 0.073 0.000 2.446 224 G HA2 -0.167 3.816 3.960 0.038 0.000 0.217 224 G HA3 -0.167 3.816 3.960 0.038 0.000 0.217 224 G C -0.817 174.144 174.900 0.102 0.000 1.168 224 G CA 0.527 45.707 45.100 0.134 0.000 0.771 224 G HN 0.337 nan 8.290 nan 0.000 0.551 225 P HA 0.011 nan 4.420 nan 0.000 0.221 225 P C 1.785 179.091 177.300 0.011 0.000 1.150 225 P CA 0.427 63.527 63.100 0.001 0.000 0.800 225 P CB 0.086 31.772 31.700 -0.024 0.000 0.787 226 I N -0.518 120.069 120.570 0.027 0.000 2.163 226 I HA -0.083 4.110 4.170 0.038 0.000 0.240 226 I C 2.454 178.590 176.117 0.032 0.000 1.081 226 I CA 1.935 63.250 61.300 0.025 0.000 1.353 226 I CB -2.209 35.811 38.000 0.033 0.000 1.054 226 I HN 0.008 nan 8.210 nan 0.000 0.407 227 G N 0.691 109.521 108.800 0.049 0.000 2.421 227 G HA2 -0.189 3.793 3.960 0.038 0.000 0.216 227 G HA3 -0.189 3.793 3.960 0.038 0.000 0.216 227 G C 1.861 176.801 174.900 0.067 0.000 1.171 227 G CA 1.113 46.245 45.100 0.054 0.000 0.775 227 G HN 0.488 nan 8.290 nan 0.000 0.543 228 A N 0.876 123.754 122.820 0.096 0.000 1.902 228 A HA 0.165 4.507 4.320 0.038 0.000 0.217 228 A C 2.726 180.325 177.584 0.025 0.000 1.181 228 A CA 2.102 54.192 52.037 0.089 0.000 0.623 228 A CB -1.117 17.929 19.000 0.078 0.000 0.818 228 A HN 0.542 nan 8.150 nan 0.000 0.443 229 G N -0.585 108.216 108.800 0.001 0.000 2.418 229 G HA2 -0.238 3.745 3.960 0.038 0.000 0.217 229 G HA3 -0.238 3.745 3.960 0.038 0.000 0.217 229 G C 1.767 176.662 174.900 -0.009 0.000 1.158 229 G CA 0.927 46.013 45.100 -0.022 0.000 0.771 229 G HN 0.568 nan 8.290 nan 0.000 0.545 230 R N 0.420 120.923 120.500 0.005 0.000 2.096 230 R HA 0.040 4.402 4.340 0.038 0.000 0.235 230 R C 3.025 179.331 176.300 0.010 0.000 1.127 230 R CA 1.084 57.188 56.100 0.007 0.000 0.968 230 R CB -0.328 29.980 30.300 0.013 0.000 0.861 230 R HN 0.360 nan 8.270 nan 0.000 0.440 231 A N 0.637 123.469 122.820 0.020 0.000 1.877 231 A HA -0.113 4.230 4.320 0.038 0.000 0.216 231 A C 2.344 179.936 177.584 0.014 0.000 1.186 231 A CA 1.342 53.393 52.037 0.023 0.000 0.620 231 A CB -0.562 18.464 19.000 0.043 0.000 0.822 231 A HN 0.113 nan 8.150 nan 0.000 0.443 232 V N 0.329 120.247 119.914 0.006 0.000 2.343 232 V HA -0.288 3.855 4.120 0.038 0.000 0.247 232 V C 2.564 178.652 176.094 -0.010 0.000 1.051 232 V CA 2.454 64.751 62.300 -0.007 0.000 1.036 232 V CB -0.648 31.159 31.823 -0.026 0.000 0.654 232 V HN 0.701 nan 8.190 nan 0.000 0.451 233 K N 0.624 121.017 120.400 -0.011 0.000 2.026 233 K HA -0.241 4.101 4.320 0.038 0.000 0.208 233 K C 2.152 178.748 176.600 -0.006 0.000 1.048 233 K CA 1.950 58.230 56.287 -0.011 0.000 0.929 233 K CB -0.193 32.300 32.500 -0.012 0.000 0.713 233 K HN 0.758 nan 8.250 nan 0.000 0.439 234 E N -0.341 119.859 120.200 -0.001 0.000 2.418 234 E HA -0.126 4.246 4.350 0.038 0.000 0.197 234 E C 0.796 177.397 176.600 0.002 0.000 1.026 234 E CA 0.701 57.102 56.400 0.002 0.000 0.862 234 E CB 0.247 29.950 29.700 0.005 0.000 0.799 234 E HN 0.062 nan 8.360 nan 0.000 0.518 235 K N 0.867 121.268 120.400 0.002 0.000 2.373 235 K HA 0.184 4.526 4.320 0.038 0.000 0.202 235 K C -0.104 176.496 176.600 -0.000 0.000 1.025 235 K CA -0.196 56.093 56.287 0.003 0.000 1.115 235 K CB 0.342 32.847 32.500 0.008 0.000 0.858 235 K HN 0.105 nan 8.250 nan 0.000 0.525 236 R N 0.024 120.521 120.500 -0.004 0.000 3.322 236 R HA -0.217 4.146 4.340 0.038 0.000 0.253 236 R C 0.434 176.729 176.300 -0.009 0.000 0.987 236 R CA 0.640 56.736 56.100 -0.008 0.000 0.666 236 R CB -2.282 28.015 30.300 -0.006 0.000 1.072 236 R HN 0.236 nan 8.270 nan 0.000 0.447 237 A N 0.633 123.447 122.820 -0.010 0.000 2.430 237 A HA 0.025 4.367 4.320 0.038 0.000 0.243 237 A C 1.751 179.323 177.584 -0.020 0.000 1.254 237 A CA 0.089 52.120 52.037 -0.010 0.000 0.914 237 A CB 0.088 19.087 19.000 -0.002 0.000 0.998 237 A HN 0.481 nan 8.150 nan 0.000 0.515 238 K N 0.127 120.510 120.400 -0.029 0.000 2.280 238 K HA -0.182 4.160 4.320 0.038 0.000 0.202 238 K C 1.432 178.005 176.600 -0.045 0.000 1.047 238 K CA 1.650 57.910 56.287 -0.046 0.000 0.942 238 K CB -0.321 32.147 32.500 -0.053 0.000 0.739 238 K HN 0.274 nan 8.250 nan 0.000 0.457 239 N N 1.205 119.887 118.700 -0.031 0.000 2.084 239 N HA -0.131 4.632 4.740 0.038 0.000 0.190 239 N C 1.463 176.958 175.510 -0.024 0.000 1.030 239 N CA 1.550 54.584 53.050 -0.027 0.000 0.849 239 N CB 0.071 38.547 38.487 -0.019 0.000 1.012 239 N HN 0.100 nan 8.380 nan 0.000 0.423 240 K N -1.186 119.203 120.400 -0.017 0.000 2.262 240 K HA 0.245 4.588 4.320 0.038 0.000 0.200 240 K C -0.053 176.542 176.600 -0.007 0.000 1.049 240 K CA 0.329 56.612 56.287 -0.007 0.000 0.979 240 K CB 0.421 32.923 32.500 0.003 0.000 0.773 240 K HN 0.112 nan 8.250 nan 0.000 0.474 241 V N 1.114 121.016 119.914 -0.020 0.000 2.380 241 V HA 0.642 4.784 4.120 0.038 0.000 0.286 241 V C -0.344 175.710 176.094 -0.067 0.000 1.015 241 V CA -1.353 60.932 62.300 -0.024 0.000 0.834 241 V CB 0.963 32.780 31.823 -0.010 0.000 1.009 241 V HN 0.332 nan 8.190 nan 0.000 0.428 242 A N 4.600 127.370 122.820 -0.083 0.000 2.302 242 A HA 0.858 5.200 4.320 0.038 0.000 0.285 242 A C -0.452 176.961 177.584 -0.285 0.000 1.105 242 A CA -0.434 51.470 52.037 -0.221 0.000 0.816 242 A CB 1.218 20.097 19.000 -0.202 0.000 1.067 242 A HN 0.726 nan 8.150 nan 0.000 0.489 243 V N 1.956 121.582 119.914 -0.480 0.000 2.525 243 V HA 0.455 4.597 4.120 0.038 0.000 0.299 243 V C -1.429 174.334 176.094 -0.552 0.000 1.034 243 V CA -0.252 61.830 62.300 -0.364 0.000 0.863 243 V CB 0.922 32.615 31.823 -0.216 0.000 0.999 243 V HN 0.796 nan 8.190 nan 0.000 0.423 244 Y N 2.215 122.439 120.300 -0.127 0.000 2.499 244 Y HA 0.942 5.516 4.550 0.039 0.000 0.347 244 Y C 0.656 176.501 175.900 -0.093 0.000 0.987 244 Y CA -0.331 57.694 58.100 -0.125 0.000 1.044 244 Y CB 2.676 41.055 38.460 -0.136 0.000 1.245 244 Y HN 0.858 nan 8.280 nan 0.000 0.461 249 P HA -0.175 nan 4.420 nan 0.000 0.215 249 P C 1.674 178.901 177.300 -0.122 0.000 1.157 249 P CA 2.152 65.136 63.100 -0.192 0.000 0.874 249 P CB 0.319 31.793 31.700 -0.377 0.000 0.790 250 S N -0.768 114.862 115.700 -0.116 0.000 2.382 250 S HA -0.253 4.239 4.470 0.038 0.000 0.228 250 S C 2.188 176.779 174.600 -0.015 0.000 1.027 250 S CA 1.189 59.358 58.200 -0.052 0.000 0.991 250 S CB -1.279 61.907 63.200 -0.023 0.000 0.823 250 S HN 0.211 nan 8.310 nan 0.000 0.469 251 Q N 1.240 121.044 119.800 0.007 0.000 2.119 251 Q HA 0.043 4.405 4.340 0.038 0.000 0.201 251 Q C 2.053 178.060 176.000 0.012 0.000 0.972 251 Q CA 1.292 57.111 55.803 0.026 0.000 0.847 251 Q CB -0.399 28.374 28.738 0.058 0.000 0.903 251 Q HN 0.735 nan 8.270 nan 0.000 0.433 252 A N -0.176 122.643 122.820 -0.001 0.000 2.218 252 A HA 0.276 4.618 4.320 0.038 0.000 0.209 252 A C 1.998 179.565 177.584 -0.028 0.000 1.168 252 A CA 0.789 52.819 52.037 -0.012 0.000 0.804 252 A CB -0.283 18.707 19.000 -0.015 0.000 0.834 252 A HN 0.482 nan 8.150 nan 0.000 0.482 253 A N -0.034 122.767 122.820 -0.031 0.000 1.908 253 A HA -0.170 4.172 4.320 0.038 0.000 0.218 253 A C 2.455 180.021 177.584 -0.031 0.000 1.181 253 A CA 2.183 54.197 52.037 -0.038 0.000 0.627 253 A CB -0.914 18.063 19.000 -0.039 0.000 0.818 253 A HN 0.601 nan 8.150 nan 0.000 0.445 254 S N -0.519 115.168 115.700 -0.022 0.000 2.356 254 S HA -0.109 4.384 4.470 0.038 0.000 0.223 254 S C 1.922 176.507 174.600 -0.025 0.000 1.032 254 S CA 1.581 59.769 58.200 -0.020 0.000 1.005 254 S CB -0.472 62.721 63.200 -0.012 0.000 0.867 254 S HN 0.480 nan 8.310 nan 0.000 0.449 255 L N 1.032 122.239 121.223 -0.027 0.000 2.156 255 L HA 0.010 4.373 4.340 0.038 0.000 0.208 255 L C 2.424 179.265 176.870 -0.048 0.000 1.095 255 L CA 0.523 55.342 54.840 -0.035 0.000 0.770 255 L CB -0.416 41.624 42.059 -0.032 0.000 0.914 255 L HN 0.340 nan 8.230 nan 0.000 0.439 256 I N 0.377 120.916 120.570 -0.050 0.000 2.226 256 I HA -0.283 3.910 4.170 0.038 0.000 0.245 256 I C 2.412 178.498 176.117 -0.052 0.000 1.100 256 I CA 1.697 62.961 61.300 -0.059 0.000 1.374 256 I CB -0.649 37.316 38.000 -0.058 0.000 1.057 256 I HN 0.314 nan 8.210 nan 0.000 0.413 257 K N 0.673 121.047 120.400 -0.043 0.000 2.155 257 K HA -0.091 4.252 4.320 0.038 0.000 0.203 257 K C 1.961 178.539 176.600 -0.036 0.000 1.052 257 K CA 1.607 57.872 56.287 -0.037 0.000 0.948 257 K CB -0.078 32.403 32.500 -0.031 0.000 0.728 257 K HN 0.350 nan 8.250 nan 0.000 0.448 258 S N -0.712 114.966 115.700 -0.036 0.000 2.603 258 S HA 0.104 4.597 4.470 0.038 0.000 0.220 258 S C 1.379 175.954 174.600 -0.042 0.000 0.967 258 S CA 0.377 58.557 58.200 -0.034 0.000 0.920 258 S CB 0.332 63.515 63.200 -0.028 0.000 0.773 258 S HN 0.428 nan 8.310 nan 0.000 0.529 259 G N 1.411 110.180 108.800 -0.053 0.000 2.159 259 G HA2 -0.251 3.731 3.960 0.038 0.000 0.256 259 G HA3 -0.251 3.731 3.960 0.038 0.000 0.256 259 G C 0.456 175.308 174.900 -0.079 0.000 0.977 259 G CA 0.404 45.464 45.100 -0.066 0.000 0.652 259 G HN 0.543 nan 8.290 nan 0.000 0.531 260 D N -0.124 120.234 120.400 -0.070 0.000 2.234 260 D HA 0.091 4.753 4.640 0.038 0.000 0.205 260 D C 1.371 177.611 176.300 -0.100 0.000 0.962 260 D CA 0.577 54.534 54.000 -0.072 0.000 0.855 260 D CB 0.486 41.257 40.800 -0.048 0.000 0.951 260 D HN 0.500 nan 8.370 nan 0.000 0.500 261 I N 1.075 121.582 120.570 -0.106 0.000 2.336 261 I HA 0.036 4.228 4.170 0.038 0.000 0.292 261 I C 1.378 177.383 176.117 -0.187 0.000 0.991 261 I CA -0.235 60.977 61.300 -0.146 0.000 1.227 261 I CB 2.041 39.977 38.000 -0.105 0.000 1.366 261 I HN -0.247 nan 8.210 nan 0.000 0.466 262 T N 3.753 118.122 114.554 -0.307 0.000 2.770 262 T HA -0.012 4.361 4.350 0.038 0.000 0.258 262 T C 0.477 175.034 174.700 -0.238 0.000 1.039 262 T CA 0.821 62.723 62.100 -0.329 0.000 1.143 262 T CB 0.067 68.563 68.868 -0.620 0.000 0.866 262 T HN 0.653 nan 8.240 nan 0.000 0.428 263 E N -0.480 119.571 120.200 -0.248 0.000 2.378 263 E HA 0.481 4.853 4.350 0.038 0.000 0.283 263 E C -1.319 175.249 176.600 -0.053 0.000 0.979 263 E CA -0.602 55.753 56.400 -0.076 0.000 0.795 263 E CB 1.556 31.302 29.700 0.077 0.000 1.221 263 E HN 0.299 nan 8.360 nan 0.000 0.428 264 G N 3.245 112.019 108.800 -0.044 0.000 2.356 264 G HA2 0.585 4.568 3.960 0.038 0.000 0.298 264 G HA3 0.585 4.568 3.960 0.038 0.000 0.298 264 G C -0.407 174.445 174.900 -0.081 0.000 1.145 264 G CA -0.434 44.645 45.100 -0.035 0.000 0.850 264 G HN 0.423 nan 8.290 nan 0.000 0.487 265 I N 2.028 122.506 120.570 -0.154 0.000 2.466 265 I HA 0.401 4.593 4.170 0.038 0.000 0.279 265 I C 0.215 176.395 176.117 0.105 0.000 1.033 265 I CA -0.263 60.876 61.300 -0.268 0.000 1.123 265 I CB 1.862 39.254 38.000 -1.013 0.000 1.237 265 I HN 0.577 nan 8.210 nan 0.000 0.460 266 T N 4.293 119.022 114.554 0.291 0.000 2.627 266 T HA 0.646 5.019 4.350 0.038 0.000 0.294 266 T C -1.953 172.993 174.700 0.410 0.000 1.230 266 T CA -0.345 61.977 62.100 0.369 0.000 1.084 266 T CB 1.346 70.365 68.868 0.253 0.000 1.693 266 T HN 0.440 nan 8.240 nan 0.000 0.465 267 Y N -0.491 120.016 120.300 0.346 0.000 2.656 267 Y HA 0.698 5.269 4.550 0.036 0.000 0.334 267 Y C -1.384 174.616 175.900 0.167 0.000 1.179 267 Y CA -1.382 56.848 58.100 0.217 0.000 1.050 267 Y CB 0.476 39.027 38.460 0.151 0.000 1.308 267 Y HN 0.460 nan 8.280 nan 0.000 0.456 268 D N 3.541 124.099 120.400 0.264 0.000 2.336 268 D HA 0.264 4.927 4.640 0.038 0.000 0.249 268 D C -1.741 174.488 176.300 -0.118 0.000 1.213 268 D CA -2.573 51.397 54.000 -0.050 0.000 0.870 268 D CB 1.413 42.114 40.800 -0.165 0.000 1.076 268 D HN 0.401 nan 8.370 nan 0.000 0.483 269 P HA -0.060 nan 4.420 nan 0.000 0.226 269 P C 0.972 178.144 177.300 -0.214 0.000 1.153 269 P CA 0.423 63.290 63.100 -0.387 0.000 0.777 269 P CB 0.227 31.214 31.700 -1.188 0.000 0.794 270 A N 0.244 122.888 122.820 -0.292 0.000 1.933 270 A HA -0.145 4.198 4.320 0.038 0.000 0.218 270 A C 2.254 179.792 177.584 -0.077 0.000 1.175 270 A CA 2.197 54.127 52.037 -0.179 0.000 0.628 270 A CB -1.873 16.971 19.000 -0.261 0.000 0.814 270 A HN 0.180 nan 8.150 nan 0.000 0.444 271 T N 0.266 114.760 114.554 -0.099 0.000 2.788 271 T HA -0.013 4.359 4.350 0.038 0.000 0.268 271 T C 2.204 176.920 174.700 0.027 0.000 1.044 271 T CA 1.482 63.541 62.100 -0.067 0.000 1.139 271 T CB -0.398 68.408 68.868 -0.102 0.000 0.867 271 T HN 0.604 nan 8.240 nan 0.000 0.454 272 A N 1.468 124.334 122.820 0.077 0.000 1.877 272 A HA 0.139 4.482 4.320 0.038 0.000 0.216 272 A C 2.647 180.312 177.584 0.134 0.000 1.186 272 A CA 1.807 53.923 52.037 0.132 0.000 0.620 272 A CB -1.390 17.765 19.000 0.257 0.000 0.822 272 A HN 0.501 nan 8.150 nan 0.000 0.443 273 G N -1.671 107.202 108.800 0.123 0.000 2.446 273 G HA2 -0.292 3.690 3.960 0.038 0.000 0.217 273 G HA3 -0.292 3.690 3.960 0.038 0.000 0.217 273 G C 1.577 176.547 174.900 0.117 0.000 1.168 273 G CA 1.309 46.478 45.100 0.115 0.000 0.771 273 G HN 0.589 nan 8.290 nan 0.000 0.551 274 Y N 1.916 122.218 120.300 0.003 0.000 2.145 274 Y HA -0.002 4.570 4.550 0.037 0.000 0.286 274 Y C 2.956 178.859 175.900 0.005 0.000 1.145 274 Y CA 1.693 59.803 58.100 0.016 0.000 1.148 274 Y CB -0.335 38.118 38.460 -0.012 0.000 0.981 274 Y HN 0.249 nan 8.280 nan 0.000 0.507 275 A N 0.304 123.223 122.820 0.165 0.000 1.902 275 A HA -0.163 4.180 4.320 0.038 0.000 0.217 275 A C 2.284 179.873 177.584 0.008 0.000 1.181 275 A CA 1.771 53.849 52.037 0.069 0.000 0.623 275 A CB -1.169 17.865 19.000 0.056 0.000 0.818 275 A HN 0.575 nan 8.150 nan 0.000 0.443 276 L N -0.775 120.463 121.223 0.025 0.000 2.012 276 L HA -0.253 4.109 4.340 0.038 0.000 0.210 276 L C 3.089 179.909 176.870 -0.085 0.000 1.073 276 L CA 1.364 56.203 54.840 -0.002 0.000 0.748 276 L CB -0.497 41.582 42.059 0.034 0.000 0.891 276 L HN 0.445 nan 8.230 nan 0.000 0.431 277 A N -0.525 122.222 122.820 -0.122 0.000 1.969 277 A HA -0.071 4.272 4.320 0.038 0.000 0.218 277 A C 2.470 179.821 177.584 -0.387 0.000 1.169 277 A CA 1.458 53.385 52.037 -0.185 0.000 0.635 277 A CB -0.573 18.351 19.000 -0.126 0.000 0.810 277 A HN 0.417 nan 8.150 nan 0.000 0.445 278 A N -0.540 121.959 122.820 -0.535 0.000 1.898 278 A HA 0.044 4.386 4.320 0.038 0.000 0.216 278 A C 2.186 179.485 177.584 -0.476 0.000 1.181 278 A CA 1.650 53.148 52.037 -0.897 0.000 0.620 278 A CB -0.803 17.780 19.000 -0.695 0.000 0.819 278 A HN 0.343 nan 8.150 nan 0.000 0.442 279 V N -0.071 119.711 119.914 -0.221 0.000 2.358 279 V HA -0.219 3.923 4.120 0.038 0.000 0.246 279 V C 3.050 179.021 176.094 -0.205 0.000 1.047 279 V CA 1.780 63.966 62.300 -0.191 0.000 1.035 279 V CB -1.186 30.524 31.823 -0.188 0.000 0.658 279 V HN 0.605 nan 8.190 nan 0.000 0.452 280 A N -0.597 122.115 122.820 -0.180 0.000 1.908 280 A HA -0.271 4.072 4.320 0.038 0.000 0.218 280 A C 2.564 180.057 177.584 -0.152 0.000 1.181 280 A CA 2.353 54.308 52.037 -0.136 0.000 0.627 280 A CB -0.891 18.043 19.000 -0.110 0.000 0.818 280 A HN 0.480 nan 8.150 nan 0.000 0.445 281 S N -1.114 114.442 115.700 -0.239 0.000 2.359 281 S HA -0.171 4.321 4.470 0.038 0.000 0.224 281 S C 2.107 176.621 174.600 -0.143 0.000 1.035 281 S CA 2.316 60.386 58.200 -0.217 0.000 1.018 281 S CB -0.653 62.297 63.200 -0.417 0.000 0.876 281 S HN 0.646 nan 8.310 nan 0.000 0.448 282 T N 2.828 117.285 114.554 -0.162 0.000 2.652 282 T HA -0.047 4.326 4.350 0.038 0.000 0.267 282 T C 1.751 176.413 174.700 -0.064 0.000 1.039 282 T CA 1.692 63.746 62.100 -0.076 0.000 1.153 282 T CB -0.478 68.356 68.868 -0.057 0.000 0.863 282 T HN 0.337 nan 8.240 nan 0.000 0.428 283 L N 0.338 121.511 121.223 -0.084 0.000 2.046 283 L HA -0.006 4.357 4.340 0.038 0.000 0.208 283 L C 2.427 179.279 176.870 -0.030 0.000 1.077 283 L CA 1.058 55.872 54.840 -0.044 0.000 0.747 283 L CB -0.571 41.472 42.059 -0.027 0.000 0.896 283 L HN 0.249 nan 8.230 nan 0.000 0.432 284 L N -0.258 120.941 121.223 -0.039 0.000 2.362 284 L HA -0.118 4.245 4.340 0.038 0.000 0.219 284 L C 1.484 178.346 176.870 -0.013 0.000 1.134 284 L CA 0.502 55.327 54.840 -0.026 0.000 0.807 284 L CB -0.405 41.636 42.059 -0.030 0.000 0.927 284 L HN 0.327 nan 8.230 nan 0.000 0.447 285 N N 0.166 118.859 118.700 -0.012 0.000 2.322 285 N HA 0.070 4.833 4.740 0.038 0.000 0.194 285 N C 1.295 176.809 175.510 0.006 0.000 1.126 285 N CA 0.873 53.925 53.050 0.003 0.000 0.845 285 N CB 0.819 39.313 38.487 0.013 0.000 0.976 285 N HN 0.329 nan 8.380 nan 0.000 0.475 286 G N 0.493 109.294 108.800 0.001 0.000 2.143 286 G HA2 -0.286 3.697 3.960 0.038 0.000 0.249 286 G HA3 -0.286 3.697 3.960 0.038 0.000 0.249 286 G C 0.020 174.927 174.900 0.010 0.000 0.981 286 G CA -0.009 45.094 45.100 0.005 0.000 0.665 286 G HN 0.317 nan 8.290 nan 0.000 0.528 287 K N 0.484 120.890 120.400 0.008 0.000 2.098 287 K HA 0.590 4.932 4.320 0.038 0.000 0.261 287 K C 0.256 176.861 176.600 0.008 0.000 0.987 287 K CA -0.311 55.985 56.287 0.014 0.000 0.916 287 K CB 1.113 33.627 32.500 0.024 0.000 1.039 287 K HN 0.091 nan 8.250 nan 0.000 0.455 288 T N 1.487 116.053 114.554 0.019 0.000 2.927 288 T HA 0.443 4.815 4.350 0.038 0.000 0.281 288 T C 0.235 174.915 174.700 -0.033 0.000 0.998 288 T CA -0.605 61.514 62.100 0.031 0.000 1.019 288 T CB 0.671 69.578 68.868 0.065 0.000 1.061 288 T HN 0.309 nan 8.240 nan 0.000 0.518 289 I N 2.304 122.834 120.570 -0.066 0.000 2.404 289 I HA 0.505 4.698 4.170 0.038 0.000 0.293 289 I C 0.025 176.072 176.117 -0.118 0.000 0.992 289 I CA -0.618 60.476 61.300 -0.344 0.000 1.149 289 I CB 1.568 38.920 38.000 -1.081 0.000 1.315 289 I HN 0.722 nan 8.210 nan 0.000 0.446 290 E N 4.763 124.903 120.200 -0.099 0.000 2.430 290 E HA 0.483 4.856 4.350 0.038 0.000 0.279 290 E C -3.109 173.494 176.600 0.005 0.000 1.003 290 E CA -2.178 54.230 56.400 0.014 0.000 0.801 290 E CB 0.988 30.718 29.700 0.051 0.000 1.313 290 E HN 0.355 nan 8.360 nan 0.000 0.459 291 P HA 0.325 nan 4.420 nan 0.000 0.262 291 P C 0.880 178.192 177.300 0.020 0.000 1.182 291 P CA 1.998 65.104 63.100 0.009 0.000 0.761 291 P CB 0.422 32.128 31.700 0.010 0.000 0.795 292 G N 2.559 111.370 108.800 0.017 0.000 2.284 292 G HA2 -0.228 3.754 3.960 0.038 0.000 0.201 292 G HA3 -0.228 3.754 3.960 0.038 0.000 0.201 292 G C 0.024 174.940 174.900 0.027 0.000 0.998 292 G CA -0.607 44.501 45.100 0.013 0.000 0.651 292 G HN 0.524 nan 8.290 nan 0.000 0.489 293 F N 2.771 122.657 119.950 -0.108 0.000 2.629 293 F HA 0.451 5.000 4.527 0.037 0.000 0.377 293 F C 0.360 176.112 175.800 -0.080 0.000 1.101 293 F CA 1.274 59.203 58.000 -0.118 0.000 1.301 293 F CB 0.414 39.287 39.000 -0.211 0.000 1.062 293 F HN 0.730 nan 8.300 nan 0.000 0.583 294 E N 5.864 125.556 120.200 -0.846 0.000 2.390 294 E HA 0.704 5.077 4.350 0.038 0.000 0.277 294 E C -2.009 174.166 176.600 -0.708 0.000 0.939 294 E CA -0.860 55.180 56.400 -0.600 0.000 0.769 294 E CB 1.591 31.142 29.700 -0.249 0.000 1.251 294 E HN 0.785 nan 8.360 nan 0.000 0.450 295 L N 1.462 122.492 121.223 -0.321 0.000 2.362 295 L HA 0.659 5.022 4.340 0.038 0.000 0.275 295 L C 2.147 178.991 176.870 -0.043 0.000 0.998 295 L CA -0.396 54.357 54.840 -0.144 0.000 0.820 295 L CB 1.641 43.687 42.059 -0.023 0.000 1.270 295 L HN 0.990 nan 8.230 nan 0.000 0.415 296 K N 1.254 121.660 120.400 0.010 0.000 2.044 296 K HA -0.172 4.171 4.320 0.038 0.000 0.210 296 K C 1.559 178.147 176.600 -0.019 0.000 1.049 296 K CA 2.387 58.673 56.287 -0.002 0.000 0.927 296 K CB -0.779 31.729 32.500 0.013 0.000 0.713 296 K HN 0.634 nan 8.250 nan 0.000 0.443 297 E N -0.660 119.538 120.200 -0.003 0.000 2.427 297 E HA 0.108 4.480 4.350 0.038 0.000 0.196 297 E C 1.796 178.305 176.600 -0.152 0.000 1.028 297 E CA 1.030 57.370 56.400 -0.100 0.000 0.864 297 E CB -0.025 29.553 29.700 -0.204 0.000 0.813 297 E HN 0.517 nan 8.360 nan 0.000 0.514 298 L N -1.900 119.242 121.223 -0.135 0.000 2.653 298 L HA 0.502 4.865 4.340 0.038 0.000 0.230 298 L C 1.303 178.141 176.870 -0.053 0.000 1.055 298 L CA 0.989 55.704 54.840 -0.207 0.000 0.880 298 L CB 0.678 42.403 42.059 -0.557 0.000 1.195 298 L HN 0.388 nan 8.230 nan 0.000 0.492 299 G N -0.688 108.113 108.800 0.001 0.000 2.500 299 G HA2 0.133 4.115 3.960 0.038 0.000 0.209 299 G HA3 0.133 4.115 3.960 0.038 0.000 0.209 299 G C -0.423 174.532 174.900 0.092 0.000 1.283 299 G CA -0.398 44.727 45.100 0.041 0.000 0.960 299 G HN 0.269 nan 8.290 nan 0.000 0.528 300 K N -0.713 119.703 120.400 0.026 0.000 2.174 300 K HA 0.979 5.321 4.320 0.038 0.000 0.275 300 K C 0.561 177.068 176.600 -0.156 0.000 1.015 300 K CA 0.974 57.222 56.287 -0.064 0.000 0.933 300 K CB 1.165 33.619 32.500 -0.076 0.000 1.025 300 K HN 2.363 nan 8.250 nan 0.000 0.463 301 A N 1.416 124.025 122.820 -0.351 0.000 2.256 301 A HA 0.622 4.965 4.320 0.038 0.000 0.318 301 A C -0.361 176.993 177.584 -0.382 0.000 1.103 301 A CA -0.546 51.060 52.037 -0.718 0.000 0.860 301 A CB 0.467 18.907 19.000 -0.935 0.000 1.182 301 A HN 0.813 nan 8.150 nan 0.000 0.501 302 E N -0.269 119.704 120.200 -0.378 0.000 2.266 302 E HA 0.491 4.864 4.350 0.038 0.000 0.277 302 E C -1.353 175.154 176.600 -0.154 0.000 1.018 302 E CA -0.471 55.815 56.400 -0.189 0.000 0.840 302 E CB 1.758 31.394 29.700 -0.106 0.000 1.082 302 E HN 0.287 nan 8.360 nan 0.000 0.395 303 V N 2.983 122.849 119.914 -0.080 0.000 2.443 303 V HA 0.093 4.235 4.120 0.038 0.000 0.293 303 V C -0.633 175.483 176.094 0.037 0.000 1.021 303 V CA -0.828 61.448 62.300 -0.041 0.000 0.848 303 V CB 1.647 33.420 31.823 -0.084 0.000 0.998 303 V HN 0.618 nan 8.190 nan 0.000 0.424 304 D N 3.358 123.807 120.400 0.081 0.000 2.428 304 D HA 0.162 4.824 4.640 0.038 0.000 0.221 304 D C 1.240 177.559 176.300 0.032 0.000 1.123 304 D CA 0.079 54.108 54.000 0.048 0.000 0.869 304 D CB 1.690 42.507 40.800 0.028 0.000 1.032 304 D HN 0.575 nan 8.370 nan 0.000 0.506 305 S N 2.150 117.837 115.700 -0.021 0.000 2.562 305 S HA -0.103 4.390 4.470 0.038 0.000 0.221 305 S C 1.293 175.588 174.600 -0.510 0.000 0.975 305 S CA 0.242 58.328 58.200 -0.190 0.000 0.918 305 S CB 0.281 63.471 63.200 -0.017 0.000 0.772 305 S HN 0.385 nan 8.310 nan 0.000 0.531 306 D N 1.569 121.787 120.400 -0.304 0.000 2.162 306 D HA 0.068 4.730 4.640 0.038 0.000 0.205 306 D C 1.807 177.926 176.300 -0.302 0.000 0.964 306 D CA 0.983 54.824 54.000 -0.265 0.000 0.847 306 D CB 0.007 40.735 40.800 -0.120 0.000 0.988 306 D HN 0.406 nan 8.370 nan 0.000 0.480 307 K N -1.131 119.129 120.400 -0.233 0.000 2.367 307 K HA 0.108 4.450 4.320 0.038 0.000 0.194 307 K C -0.461 176.081 176.600 -0.096 0.000 1.027 307 K CA -0.017 56.200 56.287 -0.116 0.000 1.075 307 K CB 0.256 32.734 32.500 -0.036 0.000 0.845 307 K HN 0.213 nan 8.250 nan 0.000 0.529 308 H N 0.315 119.297 119.070 -0.146 0.000 2.750 308 H HA -0.145 4.433 4.556 0.037 0.000 0.327 308 H C -1.010 174.412 175.328 0.158 0.000 1.199 308 H CA 0.418 56.269 56.048 -0.328 0.000 1.149 308 H CB -1.744 27.544 29.762 -0.790 0.000 1.543 308 H HN 0.167 nan 8.280 nan 0.000 0.427 309 I N 1.371 122.143 120.570 0.336 0.000 2.465 309 I HA 0.370 4.562 4.170 0.038 0.000 0.291 309 I C 0.232 176.474 176.117 0.210 0.000 1.014 309 I CA -0.709 60.748 61.300 0.261 0.000 1.093 309 I CB 1.774 39.846 38.000 0.121 0.000 1.267 309 I HN 0.118 nan 8.210 nan 0.000 0.431 310 I N 6.118 126.750 120.570 0.103 0.000 2.354 310 I HA 0.486 4.679 4.170 0.038 0.000 0.292 310 I C -0.114 175.922 176.117 -0.135 0.000 0.989 310 I CA -0.495 60.736 61.300 -0.116 0.000 1.188 310 I CB 1.492 39.352 38.000 -0.234 0.000 1.342 310 I HN 0.540 nan 8.210 nan 0.000 0.457 311 R N 6.514 126.850 120.500 -0.273 0.000 2.502 311 R HA 0.519 4.882 4.340 0.038 0.000 0.298 311 R C -1.704 174.341 176.300 -0.424 0.000 1.018 311 R CA -0.435 55.544 56.100 -0.202 0.000 0.899 311 R CB 1.102 31.391 30.300 -0.020 0.000 1.181 311 R HN 0.333 nan 8.270 nan 0.000 0.444 312 F N 1.554 121.460 119.950 -0.075 0.000 2.380 312 F HA 0.370 4.919 4.527 0.037 0.000 0.319 312 F C 0.627 176.424 175.800 -0.005 0.000 1.113 312 F CA -0.290 57.626 58.000 -0.139 0.000 1.056 312 F CB 1.243 40.202 39.000 -0.068 0.000 1.289 312 F HN 0.484 nan 8.300 nan 0.000 0.515 313 H N 0.477 119.654 119.070 0.180 0.000 2.423 313 H HA 0.301 4.880 4.556 0.038 0.000 0.237 313 H C -0.742 174.635 175.328 0.081 0.000 1.391 313 H CA -0.485 55.617 56.048 0.090 0.000 1.453 313 H CB 0.441 30.244 29.762 0.068 0.000 1.484 313 H HN 0.407 nan 8.280 nan 0.000 0.505 314 K N 2.114 122.617 120.400 0.172 0.000 3.202 314 K HA 0.172 4.514 4.320 0.038 0.000 0.206 314 K C -0.202 176.481 176.600 0.138 0.000 1.142 314 K CA -0.282 56.078 56.287 0.120 0.000 0.979 314 K CB 1.650 34.193 32.500 0.070 0.000 0.863 314 K HN 0.177 nan 8.250 nan 0.000 0.479 315 V N 1.768 121.767 119.914 0.141 0.000 2.901 315 V HA -0.039 4.104 4.120 0.038 0.000 0.307 315 V C 0.051 176.245 176.094 0.166 0.000 1.084 315 V CA 0.065 62.477 62.300 0.187 0.000 1.184 315 V CB 0.515 32.443 31.823 0.175 0.000 0.941 315 V HN 0.313 nan 8.190 nan 0.000 0.493 316 L N 5.577 126.915 121.223 0.192 0.000 2.381 316 L HA 0.574 4.937 4.340 0.038 0.000 0.274 316 L C -0.765 176.161 176.870 0.094 0.000 0.988 316 L CA -0.001 54.924 54.840 0.142 0.000 0.824 316 L CB 1.572 43.736 42.059 0.176 0.000 1.263 316 L HN 0.507 nan 8.230 nan 0.000 0.410 317 L N 5.801 127.054 121.223 0.051 0.000 2.275 317 L HA 0.637 5.000 4.340 0.038 0.000 0.288 317 L C -0.754 176.122 176.870 0.010 0.000 1.046 317 L CA -0.888 53.963 54.840 0.017 0.000 0.805 317 L CB 1.717 43.796 42.059 0.033 0.000 1.193 317 L HN 0.344 nan 8.230 nan 0.000 0.426 318 V N 3.165 123.075 119.914 -0.007 0.000 2.448 318 V HA 0.532 4.674 4.120 0.038 0.000 0.295 318 V C -0.445 175.630 176.094 -0.032 0.000 1.025 318 V CA -0.531 61.752 62.300 -0.028 0.000 0.859 318 V CB 1.436 33.234 31.823 -0.041 0.000 0.988 318 V HN 1.012 nan 8.190 nan 0.000 0.431 319 N N 3.194 121.872 118.700 -0.036 0.000 3.439 319 N HA 0.374 5.136 4.740 0.038 0.000 0.313 319 N C 0.222 175.707 175.510 -0.043 0.000 1.598 319 N CA -0.965 52.061 53.050 -0.039 0.000 0.830 319 N CB 0.923 39.393 38.487 -0.027 0.000 1.849 319 N HN 0.151 nan 8.380 nan 0.000 0.598 320 K N -1.110 119.265 120.400 -0.042 0.000 2.148 320 K HA -0.050 4.293 4.320 0.038 0.000 0.204 320 K C 1.358 177.938 176.600 -0.034 0.000 1.050 320 K CA 1.839 58.102 56.287 -0.039 0.000 0.942 320 K CB -0.678 31.799 32.500 -0.038 0.000 0.724 320 K HN 0.701 nan 8.250 nan 0.000 0.446 321 D N 1.677 122.059 120.400 -0.030 0.000 2.224 321 D HA -0.111 4.552 4.640 0.038 0.000 0.205 321 D C 1.275 177.561 176.300 -0.024 0.000 0.965 321 D CA 1.246 55.232 54.000 -0.024 0.000 0.852 321 D CB -0.407 40.380 40.800 -0.021 0.000 0.947 321 D HN 0.348 nan 8.370 nan 0.000 0.494 322 N N -1.002 117.681 118.700 -0.028 0.000 2.160 322 N HA 0.118 4.880 4.740 0.038 0.000 0.226 322 N C 1.003 176.486 175.510 -0.045 0.000 1.256 322 N CA -0.141 52.891 53.050 -0.029 0.000 0.890 322 N CB 0.119 38.594 38.487 -0.021 0.000 1.116 322 N HN 0.299 nan 8.380 nan 0.000 0.517 323 I N 1.403 121.943 120.570 -0.051 0.000 2.335 323 I HA -0.156 4.036 4.170 0.038 0.000 0.251 323 I C 0.653 176.728 176.117 -0.071 0.000 1.129 323 I CA 1.540 62.798 61.300 -0.069 0.000 1.402 323 I CB -0.138 37.826 38.000 -0.060 0.000 1.069 323 I HN 0.005 nan 8.210 nan 0.000 0.424 324 D N -0.763 119.607 120.400 -0.050 0.000 2.349 324 D HA 0.025 4.687 4.640 0.038 0.000 0.215 324 D C 2.135 178.414 176.300 -0.036 0.000 1.016 324 D CA 1.043 55.019 54.000 -0.041 0.000 0.870 324 D CB 0.080 40.863 40.800 -0.028 0.000 0.917 324 D HN 0.498 nan 8.370 nan 0.000 0.524 325 S N -0.722 114.955 115.700 -0.039 0.000 2.575 325 S HA 0.141 4.633 4.470 0.038 0.000 0.215 325 S C 1.077 175.663 174.600 -0.023 0.000 0.966 325 S CA -0.216 57.971 58.200 -0.023 0.000 0.911 325 S CB 0.099 63.290 63.200 -0.014 0.000 0.780 325 S HN 0.043 nan 8.310 nan 0.000 0.514 326 L N -0.512 120.666 121.223 -0.075 0.000 2.783 326 L HA 0.625 4.988 4.340 0.038 0.000 0.205 326 L C 0.199 177.023 176.870 -0.078 0.000 1.985 326 L CA -1.542 53.216 54.840 -0.137 0.000 2.546 326 L CB -0.040 41.776 42.059 -0.405 0.000 2.829 326 L HN 0.389 nan 8.230 nan 0.000 0.614 327 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 327 Y HA 0.000 4.572 4.550 0.037 0.000 0.201 327 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 327 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758