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 250l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGAG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVATK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.650 32.600 -1.584 0.000 1.302 2 N N 2.308 120.580 118.700 -0.713 0.000 2.934 2 N HA 0.488 5.227 4.740 -0.001 0.000 0.253 2 N C -0.100 175.247 175.510 -0.272 0.000 1.466 2 N CA -0.773 52.074 53.050 -0.338 0.000 0.858 2 N CB 0.309 38.751 38.487 -0.077 0.000 1.459 2 N HN 0.572 nan 8.380 nan 0.000 0.532 3 I N -0.253 120.257 120.570 -0.099 0.000 2.194 3 I HA -0.053 4.117 4.170 -0.001 0.000 0.246 3 I C 1.148 177.082 176.117 -0.305 0.000 1.093 3 I CA 1.470 62.648 61.300 -0.203 0.000 1.355 3 I CB -0.579 37.262 38.000 -0.265 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.848 120.705 119.950 -0.154 0.000 2.113 4 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 4 F C 2.510 178.320 175.800 0.016 0.000 1.103 4 F CA 1.717 59.653 58.000 -0.106 0.000 1.248 4 F CB -0.720 38.190 39.000 -0.150 0.000 0.999 4 F HN 0.102 nan 8.300 nan 0.000 0.475 5 E N -0.127 120.130 120.200 0.093 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.197 178.741 176.600 -0.093 0.000 0.988 5 E CA 1.239 57.630 56.400 -0.014 0.000 0.804 5 E CB -0.263 29.357 29.700 -0.134 0.000 0.745 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.641 120.103 119.600 -0.230 0.000 2.077 6 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 6 M C 2.071 178.284 176.300 -0.144 0.000 1.070 6 M CA 1.506 56.592 55.300 -0.357 0.000 1.125 6 M CB 0.013 32.322 32.600 -0.486 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.221 120.941 121.223 -0.101 0.000 2.201 7 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 7 L C 2.599 179.448 176.870 -0.034 0.000 1.105 7 L CA 0.932 55.721 54.840 -0.085 0.000 0.775 7 L CB -0.550 41.375 42.059 -0.223 0.000 0.913 7 L HN 0.334 nan 8.230 nan 0.000 0.440 8 R N 0.673 121.198 120.500 0.041 0.000 2.096 8 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 8 R C 2.060 178.349 176.300 -0.019 0.000 1.127 8 R CA 1.502 57.577 56.100 -0.042 0.000 0.968 8 R CB -0.330 29.997 30.300 0.045 0.000 0.861 8 R HN 0.261 nan 8.270 nan 0.000 0.440 9 I N 0.284 120.878 120.570 0.040 0.000 2.286 9 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 9 I C 1.392 177.564 176.117 0.091 0.000 1.104 9 I CA 1.362 62.712 61.300 0.084 0.000 1.397 9 I CB -0.184 37.930 38.000 0.189 0.000 1.072 9 I HN 0.174 nan 8.210 nan 0.000 0.417 10 D N 0.266 120.739 120.400 0.123 0.000 2.183 10 D HA -0.108 4.531 4.640 -0.001 0.000 0.203 10 D C 2.043 178.390 176.300 0.078 0.000 0.969 10 D CA 1.032 55.107 54.000 0.124 0.000 0.842 10 D CB 0.036 40.942 40.800 0.178 0.000 0.957 10 D HN 0.347 nan 8.370 nan 0.000 0.484 11 E N -0.128 120.092 120.200 0.033 0.000 2.340 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 11 E C 1.353 177.943 176.600 -0.017 0.000 0.961 11 E CA 0.491 56.918 56.400 0.046 0.000 0.905 11 E CB 1.031 30.765 29.700 0.056 0.000 0.884 11 E HN 0.172 nan 8.360 nan 0.000 0.491 12 G N 1.581 110.339 108.800 -0.071 0.000 2.725 12 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 12 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 12 G C -0.712 174.105 174.900 -0.138 0.000 1.357 12 G CA -0.132 44.907 45.100 -0.101 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.548 13 L N 0.095 121.242 121.223 -0.125 0.000 2.440 13 L HA 0.549 4.888 4.340 -0.001 0.000 0.261 13 L C 0.437 177.266 176.870 -0.068 0.000 1.382 13 L CA -0.436 54.344 54.840 -0.099 0.000 0.871 13 L CB 0.659 42.658 42.059 -0.100 0.000 1.052 13 L HN 0.671 nan 8.230 nan 0.000 0.509 14 R N 2.601 123.054 120.500 -0.078 0.000 2.390 14 R HA 0.402 4.741 4.340 -0.001 0.000 0.291 14 R C 0.558 176.900 176.300 0.069 0.000 1.070 14 R CA -0.393 55.668 56.100 -0.065 0.000 1.014 14 R CB 1.209 31.339 30.300 -0.283 0.000 1.007 14 R HN 0.596 nan 8.270 nan 0.000 0.466 15 L N 1.567 122.822 121.223 0.052 0.000 2.585 15 L HA 0.146 4.485 4.340 -0.001 0.000 0.226 15 L C 0.477 177.399 176.870 0.087 0.000 1.113 15 L CA 0.278 55.158 54.840 0.066 0.000 0.876 15 L CB -0.081 41.999 42.059 0.035 0.000 1.072 15 L HN 0.381 nan 8.230 nan 0.000 0.468 16 K N 0.929 121.399 120.400 0.115 0.000 2.259 16 K HA 0.427 4.746 4.320 -0.001 0.000 0.249 16 K C -0.317 176.410 176.600 0.211 0.000 0.942 16 K CA -0.570 55.791 56.287 0.123 0.000 0.816 16 K CB 1.237 33.792 32.500 0.091 0.000 1.155 16 K HN -0.114 nan 8.250 nan 0.000 0.428 17 I N 5.155 125.819 120.570 0.156 0.000 2.845 17 I HA -0.047 4.122 4.170 -0.001 0.000 0.296 17 I C -0.156 176.126 176.117 0.275 0.000 1.216 17 I CA 0.610 62.008 61.300 0.164 0.000 1.438 17 I CB -0.209 37.828 38.000 0.061 0.000 1.342 17 I HN 0.656 nan 8.210 nan 0.000 0.577 18 Y N 4.326 124.731 120.300 0.174 0.000 2.677 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 18 Y C -1.107 174.887 175.900 0.156 0.000 1.154 18 Y CA -1.674 56.517 58.100 0.150 0.000 1.070 18 Y CB 0.848 39.360 38.460 0.086 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.153 122.642 120.400 0.149 0.000 2.185 19 K HA 0.222 4.542 4.320 -0.001 0.000 0.269 19 K C -0.864 175.772 176.600 0.061 0.000 0.987 19 K CA -0.822 55.432 56.287 -0.054 0.000 0.865 19 K CB 1.106 33.535 32.500 -0.119 0.000 1.090 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N 0.683 121.058 120.400 -0.042 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.264 20 D C 1.161 177.475 176.300 0.023 0.000 1.263 20 D CA -0.201 53.847 54.000 0.079 0.000 1.037 20 D CB 0.000 40.844 40.800 0.074 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.002 111.579 114.554 0.045 0.000 2.929 21 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 21 T C 0.923 175.574 174.700 -0.081 0.000 1.085 21 T CA 0.967 63.068 62.100 0.000 0.000 1.125 21 T CB -0.289 68.598 68.868 0.032 0.000 0.874 21 T HN 0.486 nan 8.240 nan 0.000 0.494 22 E N 0.859 120.958 120.200 -0.168 0.000 2.463 22 E HA 0.295 4.644 4.350 -0.001 0.000 0.193 22 E C 1.481 177.710 176.600 -0.619 0.000 1.041 22 E CA 0.370 56.544 56.400 -0.377 0.000 0.879 22 E CB 0.185 29.618 29.700 -0.446 0.000 0.997 22 E HN 0.697 nan 8.360 nan 0.000 0.478 23 G N 1.428 109.980 108.800 -0.413 0.000 2.136 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.242 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.242 23 G C -0.333 174.295 174.900 -0.454 0.000 0.989 23 G CA 0.031 44.895 45.100 -0.392 0.000 0.682 23 G HN 0.170 nan 8.290 nan 0.000 0.522 24 Y N -0.626 119.561 120.300 -0.188 0.000 2.387 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.330 24 Y C 0.681 176.422 175.900 -0.264 0.000 1.133 24 Y CA -2.089 55.874 58.100 -0.228 0.000 1.152 24 Y CB 0.557 38.948 38.460 -0.115 0.000 1.215 24 Y HN 0.147 nan 8.280 nan 0.000 0.466 25 Y N 1.435 121.782 120.300 0.078 0.000 2.632 25 Y HA 0.256 4.805 4.550 -0.001 0.000 0.329 25 Y C 0.631 176.450 175.900 -0.135 0.000 1.174 25 Y CA 0.186 58.256 58.100 -0.051 0.000 1.469 25 Y CB 0.083 38.535 38.460 -0.014 0.000 1.242 25 Y HN 0.531 nan 8.280 nan 0.000 0.540 26 T N 4.066 118.525 114.554 -0.158 0.000 2.841 26 T HA 0.684 5.033 4.350 -0.001 0.000 0.296 26 T C -1.453 173.047 174.700 -0.334 0.000 1.166 26 T CA -0.658 61.253 62.100 -0.316 0.000 1.007 26 T CB 2.151 70.621 68.868 -0.664 0.000 1.253 26 T HN 0.381 nan 8.240 nan 0.000 0.511 27 I N -0.249 120.295 120.570 -0.044 0.000 3.102 27 I HA 0.652 4.821 4.170 -0.001 0.000 0.310 27 I C 0.598 176.903 176.117 0.313 0.000 1.246 27 I CA 0.749 62.158 61.300 0.181 0.000 0.979 27 I CB 1.550 39.633 38.000 0.139 0.000 1.267 27 I HN 0.955 nan 8.210 nan 0.000 0.451 28 G N 3.802 112.789 108.800 0.312 0.000 2.583 28 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.292 28 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.292 28 G C 0.243 175.254 174.900 0.185 0.000 1.203 28 G CA 0.277 45.493 45.100 0.194 0.000 0.987 28 G HN 1.778 nan 8.290 nan 0.000 0.554 29 A N 0.654 123.520 122.820 0.076 0.000 3.126 29 A HA 0.676 4.995 4.320 -0.001 0.000 0.268 29 A C 1.779 179.522 177.584 0.264 0.000 1.605 29 A CA 1.357 53.370 52.037 -0.041 0.000 1.305 29 A CB -1.052 17.523 19.000 -0.709 0.000 1.160 29 A HN 2.828 nan 8.150 nan 0.000 0.609 30 G N 0.452 109.457 108.800 0.343 0.000 2.198 30 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 30 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 30 G C 0.100 175.121 174.900 0.202 0.000 1.025 30 G CA 0.668 45.970 45.100 0.337 0.000 0.769 30 G HN 1.221 nan 8.290 nan 0.000 0.507 31 H N -0.253 118.891 119.070 0.123 0.000 3.089 31 H HA 0.486 5.041 4.556 -0.001 0.000 0.262 31 H C 0.854 176.174 175.328 -0.014 0.000 1.160 31 H CA -0.615 55.456 56.048 0.037 0.000 1.482 31 H CB 0.190 29.999 29.762 0.079 0.000 1.511 31 H HN 0.426 nan 8.280 nan 0.000 0.483 32 L N 5.424 126.447 121.223 -0.333 0.000 2.499 32 L HA 0.027 4.366 4.340 -0.001 0.000 0.273 32 L C -0.080 176.664 176.870 -0.209 0.000 1.195 32 L CA 0.439 55.148 54.840 -0.217 0.000 0.882 32 L CB 0.350 42.290 42.059 -0.199 0.000 1.133 32 L HN 0.827 nan 8.230 nan 0.000 0.483 33 L N 3.082 124.278 121.223 -0.046 0.000 2.189 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.199 33 L C 0.871 177.733 176.870 -0.014 0.000 1.074 33 L CA 0.746 55.596 54.840 0.017 0.000 0.783 33 L CB -0.115 41.987 42.059 0.073 0.000 0.955 33 L HN 0.789 nan 8.230 nan 0.000 0.460 34 T N -1.790 112.765 114.554 0.001 0.000 2.886 34 T HA 0.226 4.575 4.350 -0.001 0.000 0.330 34 T C -0.436 174.218 174.700 -0.076 0.000 1.488 34 T CA -0.645 61.438 62.100 -0.029 0.000 1.054 34 T CB 1.605 70.493 68.868 0.033 0.000 1.348 34 T HN -0.011 nan 8.240 nan 0.000 0.489 35 K N 1.138 121.419 120.400 -0.197 0.000 2.374 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.196 35 K C 0.795 177.370 176.600 -0.043 0.000 1.023 35 K CA -0.100 55.962 56.287 -0.376 0.000 1.103 35 K CB 0.454 32.575 32.500 -0.632 0.000 0.848 35 K HN 0.498 nan 8.250 nan 0.000 0.528 36 S N 1.721 117.443 115.700 0.037 0.000 2.565 36 S HA 0.163 4.632 4.470 -0.001 0.000 0.274 36 S C -1.722 172.994 174.600 0.193 0.000 1.309 36 S CA -1.385 56.871 58.200 0.094 0.000 1.043 36 S CB 0.947 64.187 63.200 0.066 0.000 0.939 36 S HN -0.098 nan 8.310 nan 0.000 0.504 37 P HA 0.013 nan 4.420 nan 0.000 0.228 37 P C 0.333 177.818 177.300 0.308 0.000 1.151 37 P CA 0.478 63.690 63.100 0.186 0.000 0.770 37 P CB -0.129 31.637 31.700 0.110 0.000 0.786 38 S N 0.065 115.905 115.700 0.232 0.000 2.474 38 S HA 0.154 4.624 4.470 -0.001 0.000 0.276 38 S C 1.081 175.684 174.600 0.005 0.000 1.227 38 S CA -0.701 57.581 58.200 0.137 0.000 1.050 38 S CB 0.006 63.242 63.200 0.059 0.000 0.939 38 S HN -0.135 nan 8.310 nan 0.000 0.490 39 L N 6.180 127.320 121.223 -0.140 0.000 2.141 39 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 39 L C 1.872 178.564 176.870 -0.296 0.000 1.094 39 L CA 1.750 56.289 54.840 -0.503 0.000 0.763 39 L CB -0.615 41.247 42.059 -0.328 0.000 0.908 39 L HN 0.666 nan 8.230 nan 0.000 0.437 40 N N 0.169 118.786 118.700 -0.139 0.000 2.142 40 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 40 N C 1.850 177.311 175.510 -0.082 0.000 1.023 40 N CA 1.469 54.465 53.050 -0.091 0.000 0.852 40 N CB -0.376 38.084 38.487 -0.046 0.000 0.998 40 N HN 0.500 nan 8.380 nan 0.000 0.424 41 A N 1.228 124.009 122.820 -0.065 0.000 1.933 41 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 41 A C 2.400 179.947 177.584 -0.062 0.000 1.175 41 A CA 1.846 53.859 52.037 -0.039 0.000 0.628 41 A CB -0.724 18.274 19.000 -0.004 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.444 42 A N -0.161 122.578 122.820 -0.134 0.000 1.877 42 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 42 A C 2.105 179.622 177.584 -0.112 0.000 1.186 42 A CA 1.990 53.935 52.037 -0.152 0.000 0.620 42 A CB -0.453 18.281 19.000 -0.443 0.000 0.822 42 A HN 0.515 nan 8.150 nan 0.000 0.443 43 K N -0.324 119.995 120.400 -0.136 0.000 2.097 43 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 43 K C 2.444 179.016 176.600 -0.046 0.000 1.049 43 K CA 1.345 57.582 56.287 -0.083 0.000 0.933 43 K CB -0.172 32.279 32.500 -0.083 0.000 0.717 43 K HN 0.498 nan 8.250 nan 0.000 0.442 44 S N 0.792 116.465 115.700 -0.043 0.000 2.368 44 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 44 S C 1.776 176.369 174.600 -0.012 0.000 1.029 44 S CA 1.095 59.281 58.200 -0.024 0.000 0.988 44 S CB -0.095 63.093 63.200 -0.021 0.000 0.838 44 S HN 0.186 nan 8.310 nan 0.000 0.462 45 E N 0.870 121.065 120.200 -0.009 0.000 2.106 45 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 45 E C 2.067 178.680 176.600 0.022 0.000 0.984 45 E CA 0.790 57.197 56.400 0.011 0.000 0.806 45 E CB -0.594 29.118 29.700 0.019 0.000 0.750 45 E HN 0.491 nan 8.360 nan 0.000 0.458 46 L N 1.903 123.132 121.223 0.011 0.000 2.046 46 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 46 L C 1.477 178.347 176.870 0.001 0.000 1.077 46 L CA 1.893 56.741 54.840 0.013 0.000 0.747 46 L CB -0.482 41.580 42.059 0.004 0.000 0.896 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.342 120.056 120.400 -0.004 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 47 D C 2.115 178.414 176.300 -0.002 0.000 0.984 47 D CA 1.458 55.455 54.000 -0.005 0.000 0.834 47 D CB -0.091 40.704 40.800 -0.008 0.000 0.955 47 D HN 0.430 nan 8.370 nan 0.000 0.465 48 K N 0.787 121.188 120.400 0.001 0.000 2.097 48 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 48 K C 1.914 178.518 176.600 0.006 0.000 1.049 48 K CA 1.310 57.600 56.287 0.005 0.000 0.933 48 K CB -0.014 32.491 32.500 0.008 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.723 123.548 122.820 0.008 0.000 1.929 49 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 49 A C 1.990 179.559 177.584 -0.025 0.000 1.176 49 A CA 1.138 53.172 52.037 -0.004 0.000 0.628 49 A CB -0.264 18.727 19.000 -0.015 0.000 0.816 49 A HN 0.370 nan 8.150 nan 0.000 0.444 50 I N -1.890 118.668 120.570 -0.021 0.000 3.462 50 I HA 0.156 4.325 4.170 -0.001 0.000 0.290 50 I C 1.526 177.637 176.117 -0.009 0.000 1.236 50 I CA 0.788 62.077 61.300 -0.019 0.000 1.418 50 I CB 0.236 38.225 38.000 -0.017 0.000 1.102 50 I HN 0.468 nan 8.210 nan 0.000 0.441 51 G N 2.927 111.724 108.800 -0.006 0.000 2.142 51 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.225 51 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.225 51 G C 0.214 175.112 174.900 -0.003 0.000 1.015 51 G CA 0.275 45.373 45.100 -0.003 0.000 0.716 51 G HN 0.554 nan 8.290 nan 0.000 0.508 52 R N -1.927 118.570 120.500 -0.004 0.000 2.712 52 R HA 0.486 4.826 4.340 -0.001 0.000 0.272 52 R C -1.359 174.939 176.300 -0.004 0.000 1.032 52 R CA -0.984 55.114 56.100 -0.003 0.000 0.874 52 R CB 0.143 30.442 30.300 -0.002 0.000 1.256 52 R HN -0.003 nan 8.270 nan 0.000 0.468 53 N N 0.899 119.597 118.700 -0.004 0.000 2.399 53 N HA 0.061 4.801 4.740 -0.001 0.000 0.259 53 N C 0.548 176.055 175.510 -0.005 0.000 1.160 53 N CA 0.441 53.488 53.050 -0.005 0.000 0.946 53 N CB 1.481 39.965 38.487 -0.005 0.000 1.156 53 N HN 0.674 nan 8.380 nan 0.000 0.489 54 T N -0.335 114.216 114.554 -0.005 0.000 3.039 54 T HA 0.062 4.411 4.350 -0.001 0.000 0.250 54 T C 0.785 175.483 174.700 -0.003 0.000 1.052 54 T CA 0.049 62.148 62.100 -0.003 0.000 1.125 54 T CB -0.079 68.789 68.868 -0.001 0.000 0.908 54 T HN 0.500 nan 8.240 nan 0.000 0.473 55 N N 0.833 119.528 118.700 -0.008 0.000 2.780 55 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 55 N C 0.918 176.423 175.510 -0.008 0.000 1.102 55 N CA 1.414 54.458 53.050 -0.010 0.000 0.697 55 N CB -1.601 36.883 38.487 -0.005 0.000 1.028 55 N HN 1.156 nan 8.380 nan 0.000 0.554 56 G N -2.615 106.178 108.800 -0.012 0.000 2.168 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.263 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.263 56 G C -0.033 174.878 174.900 0.019 0.000 0.977 56 G CA 0.547 45.644 45.100 -0.006 0.000 0.659 56 G HN 0.942 nan 8.290 nan 0.000 0.533 57 V N 0.207 120.131 119.914 0.018 0.000 2.588 57 V HA 0.863 4.982 4.120 -0.001 0.000 0.304 57 V C 0.395 176.503 176.094 0.023 0.000 1.042 57 V CA -0.296 62.020 62.300 0.027 0.000 0.877 57 V CB 1.686 33.522 31.823 0.022 0.000 0.996 57 V HN 1.139 nan 8.190 nan 0.000 0.425 58 A N 2.872 125.710 122.820 0.031 0.000 2.330 58 A HA 0.928 5.247 4.320 -0.001 0.000 0.329 58 A C 0.228 177.826 177.584 0.024 0.000 1.135 58 A CA -0.236 51.816 52.037 0.025 0.000 0.817 58 A CB 1.603 20.621 19.000 0.030 0.000 1.269 58 A HN 0.951 nan 8.150 nan 0.000 0.469 59 T N -1.458 113.107 114.554 0.019 0.000 2.862 59 T HA 0.323 4.672 4.350 -0.001 0.000 0.276 59 T C 1.039 175.753 174.700 0.022 0.000 0.974 59 T CA 0.108 62.218 62.100 0.017 0.000 0.966 59 T CB 0.913 69.788 68.868 0.012 0.000 1.072 59 T HN 0.700 nan 8.240 nan 0.000 0.538 60 K N 0.377 120.789 120.400 0.020 0.000 2.032 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 60 K C 1.684 178.303 176.600 0.032 0.000 1.048 60 K CA 2.142 58.443 56.287 0.024 0.000 0.927 60 K CB -0.410 32.100 32.500 0.017 0.000 0.712 60 K HN 0.690 nan 8.250 nan 0.000 0.441 61 D N 0.532 120.947 120.400 0.024 0.000 2.144 61 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 61 D C 1.696 178.015 176.300 0.031 0.000 0.984 61 D CA 1.270 55.285 54.000 0.025 0.000 0.834 61 D CB -0.173 40.635 40.800 0.013 0.000 0.955 61 D HN 0.467 nan 8.370 nan 0.000 0.465 62 E N 1.027 121.241 120.200 0.024 0.000 2.051 62 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 62 E C 2.242 178.860 176.600 0.030 0.000 0.991 62 E CA 1.024 57.435 56.400 0.019 0.000 0.799 62 E CB -0.077 29.628 29.700 0.009 0.000 0.748 62 E HN 0.226 nan 8.360 nan 0.000 0.449 63 A N 1.345 124.192 122.820 0.045 0.000 1.902 63 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 63 A C 1.916 179.581 177.584 0.135 0.000 1.181 63 A CA 1.510 53.589 52.037 0.070 0.000 0.623 63 A CB -0.408 18.631 19.000 0.065 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.443 64 E N -0.671 119.611 120.200 0.137 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.052 178.771 176.600 0.198 0.000 0.985 64 E CA 1.256 57.786 56.400 0.217 0.000 0.814 64 E CB -0.091 29.694 29.700 0.142 0.000 0.752 64 E HN 0.663 nan 8.360 nan 0.000 0.466 65 K N 0.987 121.454 120.400 0.111 0.000 2.057 65 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 65 K C 2.098 178.760 176.600 0.103 0.000 1.050 65 K CA 0.698 57.033 56.287 0.080 0.000 0.935 65 K CB 0.036 32.558 32.500 0.037 0.000 0.715 65 K HN 0.057 nan 8.250 nan 0.000 0.439 66 L N 0.232 121.507 121.223 0.087 0.000 2.083 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 66 L C 2.393 179.422 176.870 0.265 0.000 1.083 66 L CA 0.960 55.827 54.840 0.045 0.000 0.752 66 L CB -0.510 41.455 42.059 -0.156 0.000 0.899 66 L HN 0.240 nan 8.230 nan 0.000 0.433 67 F N 1.559 121.606 119.950 0.163 0.000 2.102 67 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 67 F C 2.459 178.458 175.800 0.332 0.000 1.105 67 F CA 1.445 59.617 58.000 0.286 0.000 1.239 67 F CB -0.609 38.543 39.000 0.253 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.564 119.393 118.700 0.214 0.000 2.069 68 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 68 N C 1.870 177.468 175.510 0.146 0.000 1.031 68 N CA 1.666 54.803 53.050 0.145 0.000 0.852 68 N CB -0.609 37.915 38.487 0.063 0.000 1.018 68 N HN 0.516 nan 8.380 nan 0.000 0.423 69 Q N 0.346 120.231 119.800 0.142 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.107 177.191 176.000 0.140 0.000 0.978 69 Q CA 1.141 57.015 55.803 0.118 0.000 0.844 69 Q CB -0.022 28.775 28.738 0.099 0.000 0.898 69 Q HN 0.341 nan 8.270 nan 0.000 0.426 70 D N -0.168 120.365 120.400 0.221 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 70 D C 1.954 178.404 176.300 0.250 0.000 0.978 70 D CA 0.761 54.889 54.000 0.213 0.000 0.833 70 D CB -0.032 40.928 40.800 0.267 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 0.988 121.051 119.914 0.249 0.000 2.307 71 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 71 V C 2.122 178.232 176.094 0.026 0.000 1.045 71 V CA 1.764 64.101 62.300 0.061 0.000 1.024 71 V CB -0.433 31.145 31.823 -0.408 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.320 120.751 120.400 0.052 0.000 2.123 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 72 D C 2.107 178.419 176.300 0.019 0.000 0.992 72 D CA 1.630 55.653 54.000 0.038 0.000 0.833 72 D CB -0.155 40.678 40.800 0.054 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 A N 0.233 123.072 122.820 0.032 0.000 1.930 73 A HA 0.073 4.392 4.320 -0.001 0.000 0.217 73 A C 2.323 179.902 177.584 -0.009 0.000 1.175 73 A CA 2.021 54.062 52.037 0.008 0.000 0.627 73 A CB -0.920 18.085 19.000 0.008 0.000 0.815 73 A HN 0.316 nan 8.150 nan 0.000 0.443 74 A N -0.437 122.393 122.820 0.016 0.000 1.877 74 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 74 A C 2.217 179.775 177.584 -0.043 0.000 1.186 74 A CA 1.764 53.808 52.037 0.012 0.000 0.620 74 A CB -1.025 18.041 19.000 0.111 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N -0.154 119.725 119.914 -0.058 0.000 2.287 75 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 75 V C 2.679 178.673 176.094 -0.166 0.000 1.053 75 V CA 2.479 64.693 62.300 -0.143 0.000 1.027 75 V CB -0.808 30.953 31.823 -0.104 0.000 0.646 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N 0.030 120.474 120.500 -0.093 0.000 2.092 76 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 76 R C 2.434 178.686 176.300 -0.080 0.000 1.119 76 R CA 1.309 57.362 56.100 -0.079 0.000 0.970 76 R CB -0.832 29.442 30.300 -0.042 0.000 0.864 76 R HN 0.593 nan 8.270 nan 0.000 0.440 77 G N 0.677 109.434 108.800 -0.071 0.000 2.418 77 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 77 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 77 G C 1.407 176.259 174.900 -0.080 0.000 1.158 77 G CA 0.682 45.745 45.100 -0.062 0.000 0.771 77 G HN 0.183 nan 8.290 nan 0.000 0.545 78 I N 0.490 120.987 120.570 -0.121 0.000 2.127 78 I HA -0.176 3.993 4.170 -0.001 0.000 0.241 78 I C 2.654 178.678 176.117 -0.156 0.000 1.075 78 I CA 0.924 62.132 61.300 -0.153 0.000 1.334 78 I CB -0.178 37.652 38.000 -0.283 0.000 1.040 78 I HN 0.122 nan 8.210 nan 0.000 0.405 79 L N -0.121 120.983 121.223 -0.198 0.000 2.275 79 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 79 L C 2.423 179.251 176.870 -0.069 0.000 1.119 79 L CA 1.064 55.820 54.840 -0.140 0.000 0.790 79 L CB -0.517 41.459 42.059 -0.139 0.000 0.919 79 L HN 0.196 nan 8.230 nan 0.000 0.443 80 R N -0.591 119.871 120.500 -0.062 0.000 2.280 80 R HA 0.052 4.391 4.340 -0.001 0.000 0.195 80 R C 0.725 177.009 176.300 -0.027 0.000 0.935 80 R CA -0.122 55.956 56.100 -0.037 0.000 1.033 80 R CB -0.029 30.251 30.300 -0.033 0.000 0.964 80 R HN 0.247 nan 8.270 nan 0.000 0.489 81 N N 0.904 119.585 118.700 -0.031 0.000 2.444 81 N HA 0.064 4.803 4.740 -0.001 0.000 0.271 81 N C 0.500 176.006 175.510 -0.006 0.000 1.069 81 N CA 0.118 53.158 53.050 -0.018 0.000 0.965 81 N CB 1.695 40.171 38.487 -0.019 0.000 1.092 81 N HN 0.024 nan 8.380 nan 0.000 0.476 82 A N 4.466 127.285 122.820 -0.001 0.000 1.972 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 82 A C 1.815 179.406 177.584 0.012 0.000 1.169 82 A CA 1.427 53.467 52.037 0.005 0.000 0.635 82 A CB -0.016 18.987 19.000 0.004 0.000 0.810 82 A HN 0.680 nan 8.150 nan 0.000 0.446 83 K N -0.435 119.973 120.400 0.012 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.001 0.000 0.201 83 K C 1.639 178.255 176.600 0.026 0.000 1.052 83 K CA 0.617 56.915 56.287 0.018 0.000 0.973 83 K CB -0.224 32.288 32.500 0.019 0.000 0.766 83 K HN 0.481 nan 8.250 nan 0.000 0.466 84 L N 0.251 121.488 121.223 0.023 0.000 2.127 84 L HA 0.035 4.375 4.340 -0.001 0.000 0.203 84 L C 2.335 179.246 176.870 0.067 0.000 1.080 84 L CA 0.784 55.647 54.840 0.038 0.000 0.768 84 L CB -0.335 41.733 42.059 0.015 0.000 0.924 84 L HN 0.094 nan 8.230 nan 0.000 0.444 85 K N 0.656 121.081 120.400 0.042 0.000 2.059 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 85 K C -0.559 176.111 176.600 0.116 0.000 1.050 85 K CA 1.945 58.273 56.287 0.067 0.000 0.927 85 K CB -0.794 31.724 32.500 0.029 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.447 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.370 178.722 177.300 0.087 0.000 1.149 86 P CA 0.986 64.129 63.100 0.072 0.000 0.817 86 P CB 0.028 31.753 31.700 0.043 0.000 0.785 87 V N -1.250 118.723 119.914 0.098 0.000 2.323 87 V HA -0.240 3.879 4.120 -0.001 0.000 0.244 87 V C 2.453 178.631 176.094 0.141 0.000 1.041 87 V CA 1.539 63.899 62.300 0.100 0.000 1.025 87 V CB -1.508 30.366 31.823 0.085 0.000 0.656 87 V HN -0.013 nan 8.190 nan 0.000 0.451 88 Y N 1.601 121.932 120.300 0.051 0.000 2.128 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.374 178.305 175.900 0.052 0.000 1.154 88 Y CA 2.147 60.281 58.100 0.057 0.000 1.149 88 Y CB -0.295 38.189 38.460 0.039 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.851 119.665 120.400 0.194 0.000 2.218 89 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 89 D C 2.339 178.654 176.300 0.026 0.000 0.976 89 D CA 1.517 55.578 54.000 0.102 0.000 0.853 89 D CB -0.396 40.472 40.800 0.113 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.681 115.041 115.700 0.038 0.000 2.527 90 S HA 0.031 4.500 4.470 -0.001 0.000 0.222 90 S C 0.968 175.596 174.600 0.046 0.000 0.985 90 S CA -0.137 58.086 58.200 0.038 0.000 0.921 90 S CB -0.082 63.146 63.200 0.047 0.000 0.772 90 S HN 0.072 nan 8.310 nan 0.000 0.529 91 L N 2.675 123.898 121.223 -0.000 0.000 2.416 91 L HA 0.423 4.762 4.340 -0.001 0.000 0.262 91 L C 0.509 177.335 176.870 -0.073 0.000 1.093 91 L CA -1.054 53.793 54.840 0.011 0.000 0.801 91 L CB 0.544 42.594 42.059 -0.016 0.000 1.191 91 L HN 0.338 nan 8.230 nan 0.000 0.459 92 D N 0.741 121.103 120.400 -0.063 0.000 2.398 92 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 92 D C 0.752 176.954 176.300 -0.164 0.000 1.227 92 D CA -0.148 53.792 54.000 -0.101 0.000 0.980 92 D CB 1.414 42.152 40.800 -0.103 0.000 1.106 92 D HN 0.570 nan 8.370 nan 0.000 0.493 93 A N 0.668 123.407 122.820 -0.135 0.000 1.940 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 93 A C 2.355 179.834 177.584 -0.175 0.000 1.176 93 A CA 1.528 53.493 52.037 -0.121 0.000 0.631 93 A CB -0.868 18.111 19.000 -0.034 0.000 0.814 93 A HN 0.440 nan 8.150 nan 0.000 0.446 94 V N -0.149 119.588 119.914 -0.295 0.000 2.307 94 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 94 V C 2.583 178.339 176.094 -0.562 0.000 1.045 94 V CA 2.140 64.077 62.300 -0.605 0.000 1.024 94 V CB -0.812 30.511 31.823 -0.833 0.000 0.651 94 V HN 0.517 nan 8.190 nan 0.000 0.449 95 R N -0.273 119.977 120.500 -0.417 0.000 2.115 95 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 95 R C 2.522 178.693 176.300 -0.216 0.000 1.111 95 R CA 1.107 57.009 56.100 -0.330 0.000 0.976 95 R CB -0.311 29.884 30.300 -0.174 0.000 0.870 95 R HN 0.472 nan 8.270 nan 0.000 0.445 96 R N 0.311 120.681 120.500 -0.217 0.000 2.105 96 R HA -0.102 4.238 4.340 -0.001 0.000 0.239 96 R C 2.291 178.561 176.300 -0.051 0.000 1.135 96 R CA 1.442 57.419 56.100 -0.204 0.000 0.967 96 R CB -0.311 29.721 30.300 -0.448 0.000 0.861 96 R HN 0.200 nan 8.270 nan 0.000 0.442 97 A N 1.023 123.772 122.820 -0.117 0.000 1.933 97 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 97 A C 2.335 179.834 177.584 -0.142 0.000 1.175 97 A CA 1.566 53.568 52.037 -0.058 0.000 0.628 97 A CB -0.547 18.490 19.000 0.062 0.000 0.814 97 A HN 0.398 nan 8.150 nan 0.000 0.444 98 A N -0.544 122.066 122.820 -0.349 0.000 1.933 98 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 98 A C 2.115 179.521 177.584 -0.296 0.000 1.175 98 A CA 1.707 53.416 52.037 -0.548 0.000 0.628 98 A CB -0.545 17.588 19.000 -1.444 0.000 0.814 98 A HN 0.626 nan 8.150 nan 0.000 0.444 99 L N -0.087 121.110 121.223 -0.043 0.000 2.056 99 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 99 L C 2.209 179.152 176.870 0.121 0.000 1.078 99 L CA 1.545 56.523 54.840 0.231 0.000 0.749 99 L CB -0.373 41.892 42.059 0.344 0.000 0.901 99 L HN 0.435 nan 8.230 nan 0.000 0.433 100 I N -0.273 120.360 120.570 0.106 0.000 2.208 100 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 100 I C 2.392 178.550 176.117 0.069 0.000 1.097 100 I CA 1.478 62.825 61.300 0.079 0.000 1.363 100 I CB -0.641 37.390 38.000 0.051 0.000 1.051 100 I HN 0.446 nan 8.210 nan 0.000 0.413 101 N N 1.373 120.087 118.700 0.024 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.968 177.547 175.510 0.115 0.000 1.031 101 N CA 1.846 54.928 53.050 0.052 0.000 0.852 101 N CB -0.133 38.371 38.487 0.029 0.000 1.018 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.012 119.608 119.600 0.033 0.000 2.080 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 102 M C 2.218 178.475 176.300 -0.073 0.000 1.068 102 M CA 1.175 56.407 55.300 -0.113 0.000 1.109 102 M CB -0.188 32.225 32.600 -0.312 0.000 1.342 102 M HN -0.043 nan 8.290 nan 0.000 0.405 103 V N -0.265 119.644 119.914 -0.008 0.000 2.407 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 103 V C 2.082 178.216 176.094 0.067 0.000 1.055 103 V CA 1.801 64.103 62.300 0.003 0.000 1.049 103 V CB -0.790 31.037 31.823 0.007 0.000 0.662 103 V HN 0.375 nan 8.190 nan 0.000 0.455 104 F N 0.506 120.446 119.950 -0.016 0.000 2.134 104 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 104 F C 2.567 178.389 175.800 0.037 0.000 1.097 104 F CA 2.328 60.341 58.000 0.021 0.000 1.264 104 F CB -0.106 38.924 39.000 0.049 0.000 1.001 104 F HN 0.116 nan 8.300 nan 0.000 0.479 105 Q N 0.014 119.983 119.800 0.280 0.000 2.049 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 105 Q C 1.941 177.988 176.000 0.077 0.000 0.971 105 Q CA 1.874 57.803 55.803 0.210 0.000 0.833 105 Q CB -0.051 28.842 28.738 0.258 0.000 0.896 105 Q HN 0.603 nan 8.270 nan 0.000 0.434 106 M N -2.339 117.266 119.600 0.009 0.000 2.313 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.273 106 M C 0.429 176.711 176.300 -0.030 0.000 1.049 106 M CA 0.462 55.754 55.300 -0.013 0.000 1.004 106 M CB 1.257 33.836 32.600 -0.035 0.000 1.461 106 M HN 0.097 nan 8.290 nan 0.000 0.514 107 G N 2.660 111.431 108.800 -0.049 0.000 2.716 107 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.686 107 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.686 107 G C 0.086 174.961 174.900 -0.042 0.000 1.337 107 G CA 0.100 45.168 45.100 -0.052 0.000 0.829 107 G HN 0.721 nan 8.290 nan 0.000 0.599 108 E N -0.277 119.900 120.200 -0.038 0.000 2.077 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 108 E C 2.180 178.773 176.600 -0.012 0.000 0.989 108 E CA 2.108 58.490 56.400 -0.030 0.000 0.800 108 E CB -0.402 29.279 29.700 -0.032 0.000 0.746 108 E HN 0.576 nan 8.360 nan 0.000 0.452 109 T N 0.470 115.020 114.554 -0.007 0.000 2.746 109 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 109 T C 1.802 176.524 174.700 0.037 0.000 1.039 109 T CA 1.351 63.457 62.100 0.010 0.000 1.142 109 T CB -0.681 68.190 68.868 0.005 0.000 0.866 109 T HN 0.484 nan 8.240 nan 0.000 0.444 110 G N 1.164 109.986 108.800 0.036 0.000 2.459 110 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 110 G C 1.692 176.681 174.900 0.148 0.000 1.183 110 G CA 1.019 46.173 45.100 0.089 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.563 121.481 119.914 0.007 0.000 2.427 111 V HA -0.053 4.066 4.120 -0.001 0.000 0.248 111 V C 3.288 179.423 176.094 0.068 0.000 1.051 111 V CA 1.717 63.964 62.300 -0.088 0.000 1.048 111 V CB -0.790 30.915 31.823 -0.195 0.000 0.666 111 V HN 0.469 nan 8.190 nan 0.000 0.456 112 A N 0.767 123.621 122.820 0.057 0.000 2.076 112 A HA -0.094 4.226 4.320 -0.001 0.000 0.220 112 A C 2.275 179.919 177.584 0.101 0.000 1.160 112 A CA 1.701 53.774 52.037 0.061 0.000 0.653 112 A CB -0.910 18.108 19.000 0.031 0.000 0.801 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 G N -2.013 106.879 108.800 0.152 0.000 2.650 113 G HA2 0.103 4.062 3.960 -0.001 0.000 0.214 113 G HA3 0.103 4.062 3.960 -0.001 0.000 0.214 113 G C 0.330 175.304 174.900 0.123 0.000 1.136 113 G CA -0.008 45.163 45.100 0.118 0.000 0.789 113 G HN 0.366 nan 8.290 nan 0.000 0.536 114 F N 2.117 122.048 119.950 -0.032 0.000 2.733 114 F HA 0.256 4.782 4.527 -0.003 0.000 0.344 114 F C 1.954 177.735 175.800 -0.032 0.000 1.179 114 F CA -0.514 57.468 58.000 -0.030 0.000 1.316 114 F CB -0.371 38.598 39.000 -0.053 0.000 1.577 114 F HN -0.087 nan 8.300 nan 0.000 0.591 115 T N -0.171 114.432 114.554 0.082 0.000 2.624 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 115 T C 2.069 176.787 174.700 0.030 0.000 1.041 115 T CA 1.936 64.062 62.100 0.043 0.000 1.159 115 T CB -0.076 68.798 68.868 0.011 0.000 0.863 115 T HN 0.385 nan 8.240 nan 0.000 0.434 116 N N 0.871 119.582 118.700 0.018 0.000 2.120 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 116 N C 2.207 177.726 175.510 0.015 0.000 1.024 116 N CA 1.037 54.091 53.050 0.006 0.000 0.852 116 N CB -0.515 37.967 38.487 -0.008 0.000 1.003 116 N HN 0.272 nan 8.380 nan 0.000 0.424 117 S N 1.328 117.061 115.700 0.056 0.000 2.383 117 S HA 0.051 4.521 4.470 -0.001 0.000 0.227 117 S C 2.181 176.768 174.600 -0.023 0.000 1.026 117 S CA 0.545 58.770 58.200 0.042 0.000 0.981 117 S CB -0.178 63.103 63.200 0.134 0.000 0.818 117 S HN 0.228 nan 8.310 nan 0.000 0.472 118 L N 1.049 122.274 121.223 0.004 0.000 2.046 118 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 118 L C 2.701 179.554 176.870 -0.028 0.000 1.077 118 L CA 1.357 56.184 54.840 -0.022 0.000 0.747 118 L CB -0.475 41.591 42.059 0.012 0.000 0.896 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.269 120.757 120.500 -0.021 0.000 2.096 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.291 178.552 176.300 -0.064 0.000 1.127 119 R CA 1.458 57.537 56.100 -0.035 0.000 0.968 119 R CB -0.141 30.142 30.300 -0.027 0.000 0.861 119 R HN 0.271 nan 8.270 nan 0.000 0.440 120 M N 0.371 119.931 119.600 -0.067 0.000 2.132 120 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 120 M C 2.156 178.368 176.300 -0.146 0.000 1.065 120 M CA 1.479 56.719 55.300 -0.101 0.000 1.122 120 M CB -0.057 32.501 32.600 -0.070 0.000 1.365 120 M HN 0.179 nan 8.290 nan 0.000 0.411 121 L N -0.548 120.614 121.223 -0.101 0.000 2.083 121 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 121 L C 2.553 179.370 176.870 -0.089 0.000 1.083 121 L CA 1.369 56.178 54.840 -0.053 0.000 0.752 121 L CB -0.643 41.382 42.059 -0.057 0.000 0.899 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 Q N 0.011 119.768 119.800 -0.071 0.000 2.124 122 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 122 Q C 1.973 177.895 176.000 -0.129 0.000 0.977 122 Q CA 1.454 57.222 55.803 -0.059 0.000 0.850 122 Q CB 0.090 28.809 28.738 -0.032 0.000 0.901 122 Q HN 0.519 nan 8.270 nan 0.000 0.429 123 Q N -0.151 119.538 119.800 -0.184 0.000 2.444 123 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 123 Q C -0.490 175.276 176.000 -0.389 0.000 0.948 123 Q CA 0.230 55.901 55.803 -0.220 0.000 0.946 123 Q CB 0.404 29.036 28.738 -0.175 0.000 1.027 123 Q HN 0.224 nan 8.270 nan 0.000 0.513 124 K N 0.272 120.270 120.400 -0.669 0.000 3.129 124 K HA -0.203 4.117 4.320 -0.001 0.000 0.273 124 K C -0.639 175.159 176.600 -1.337 0.000 1.123 124 K CA 0.578 56.006 56.287 -1.432 0.000 0.800 124 K CB -1.371 30.580 32.500 -0.914 0.000 1.238 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.442 120.477 120.500 -0.775 0.000 2.825 125 R HA 0.099 4.439 4.340 -0.001 0.000 0.261 125 R C 0.721 176.867 176.300 -0.257 0.000 1.341 125 R CA -0.332 55.509 56.100 -0.431 0.000 1.353 125 R CB -0.124 30.038 30.300 -0.230 0.000 1.191 125 R HN 0.272 nan 8.270 nan 0.000 0.590 126 W N 1.010 122.309 121.300 -0.003 0.000 2.333 126 W HA -0.188 4.472 4.660 0.000 0.000 0.316 126 W C 1.310 177.838 176.519 0.015 0.000 1.215 126 W CA 0.470 57.821 57.345 0.010 0.000 1.278 126 W CB -0.091 29.386 29.460 0.028 0.000 1.154 126 W HN 0.383 nan 8.180 nan 0.000 0.486 127 D N 0.240 120.767 120.400 0.211 0.000 2.144 127 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 127 D C 1.757 178.105 176.300 0.079 0.000 0.984 127 D CA 1.503 55.580 54.000 0.129 0.000 0.834 127 D CB -0.523 40.331 40.800 0.089 0.000 0.955 127 D HN 0.316 nan 8.370 nan 0.000 0.465 128 E N 0.550 120.776 120.200 0.043 0.000 2.072 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 128 E C 2.111 178.728 176.600 0.028 0.000 0.985 128 E CA 1.073 57.483 56.400 0.015 0.000 0.801 128 E CB -0.077 29.611 29.700 -0.020 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.416 124.261 122.820 0.042 0.000 1.933 129 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 129 A C 2.390 180.021 177.584 0.078 0.000 1.175 129 A CA 1.658 53.719 52.037 0.041 0.000 0.628 129 A CB -0.700 18.319 19.000 0.032 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.610 122.278 122.820 0.114 0.000 1.902 130 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 130 A C 2.233 179.856 177.584 0.064 0.000 1.181 130 A CA 1.797 53.911 52.037 0.127 0.000 0.623 130 A CB -0.876 18.208 19.000 0.139 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 1.015 120.950 119.914 0.036 0.000 2.307 131 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 131 V C 2.513 178.603 176.094 -0.007 0.000 1.045 131 V CA 2.112 64.407 62.300 -0.008 0.000 1.024 131 V CB -0.887 30.932 31.823 -0.006 0.000 0.651 131 V HN 0.743 nan 8.190 nan 0.000 0.449 132 N N 0.204 118.920 118.700 0.027 0.000 2.120 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 132 N C 1.898 177.474 175.510 0.110 0.000 1.024 132 N CA 1.455 54.531 53.050 0.043 0.000 0.852 132 N CB -0.086 38.425 38.487 0.040 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.856 122.186 121.223 0.178 0.000 2.131 133 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 133 L C 2.511 179.585 176.870 0.340 0.000 1.092 133 L CA 1.214 56.282 54.840 0.379 0.000 0.759 133 L CB -0.367 41.951 42.059 0.432 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.469 122.368 122.820 0.029 0.000 2.121 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.305 178.748 177.584 -0.235 0.000 1.154 134 A CA 0.787 52.589 52.037 -0.392 0.000 0.679 134 A CB -0.283 18.246 19.000 -0.785 0.000 0.795 134 A HN 0.280 nan 8.150 nan 0.000 0.458 135 K N 1.796 122.170 120.400 -0.044 0.000 2.307 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.240 135 K C -0.591 176.044 176.600 0.059 0.000 1.214 135 K CA 0.253 56.538 56.287 -0.004 0.000 1.149 135 K CB -0.183 32.306 32.500 -0.019 0.000 1.668 135 K HN 0.502 nan 8.250 nan 0.000 0.314 136 S N -1.058 114.734 115.700 0.154 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.269 136 S C 0.529 175.287 174.600 0.263 0.000 1.153 136 S CA -1.179 57.142 58.200 0.201 0.000 0.835 136 S CB 1.967 65.411 63.200 0.407 0.000 1.122 136 S HN 0.495 nan 8.310 nan 0.000 0.462 137 R N -0.124 120.509 120.500 0.223 0.000 2.096 137 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 137 R C 1.855 178.339 176.300 0.306 0.000 1.127 137 R CA 1.997 58.225 56.100 0.214 0.000 0.968 137 R CB -0.500 29.902 30.300 0.170 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.768 122.201 121.300 0.221 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 138 W C 1.862 178.513 176.519 0.221 0.000 1.241 138 W CA 2.005 59.493 57.345 0.239 0.000 1.264 138 W CB -0.991 28.680 29.460 0.351 0.000 1.154 138 W HN 0.217 nan 8.180 nan 0.000 0.483 139 Y N 1.464 121.768 120.300 0.007 0.000 2.200 139 Y HA -0.220 4.329 4.550 -0.001 0.000 0.290 139 Y C 2.213 178.027 175.900 -0.143 0.000 1.137 139 Y CA 2.725 60.660 58.100 -0.276 0.000 1.163 139 Y CB -0.961 37.438 38.460 -0.101 0.000 0.988 139 Y HN 0.030 nan 8.280 nan 0.000 0.518 140 N N -0.644 118.120 118.700 0.107 0.000 2.188 140 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 140 N C 1.681 177.154 175.510 -0.060 0.000 1.018 140 N CA 1.381 54.444 53.050 0.021 0.000 0.858 140 N CB -0.067 38.485 38.487 0.108 0.000 0.989 140 N HN 0.350 nan 8.380 nan 0.000 0.426 141 Q N -0.459 119.330 119.800 -0.018 0.000 2.137 141 Q HA 0.038 4.377 4.340 -0.001 0.000 0.198 141 Q C 0.487 176.440 176.000 -0.078 0.000 0.960 141 Q CA 1.105 56.897 55.803 -0.019 0.000 0.847 141 Q CB -0.065 28.704 28.738 0.052 0.000 0.915 141 Q HN 0.434 nan 8.270 nan 0.000 0.448 142 T N -1.761 112.703 114.554 -0.150 0.000 3.410 142 T HA 0.296 4.646 4.350 -0.001 0.000 0.328 142 T C -2.325 172.157 174.700 -0.364 0.000 1.567 142 T CA -1.604 60.388 62.100 -0.181 0.000 1.626 142 T CB 1.381 70.207 68.868 -0.069 0.000 0.939 142 T HN -0.110 nan 8.240 nan 0.000 0.656 143 P HA -0.095 nan 4.420 nan 0.000 0.216 143 P C 1.308 178.329 177.300 -0.465 0.000 1.153 143 P CA 1.113 63.819 63.100 -0.656 0.000 0.848 143 P CB 0.206 31.535 31.700 -0.619 0.000 0.787 144 N N -0.303 118.226 118.700 -0.285 0.000 2.142 144 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 144 N C 2.015 177.417 175.510 -0.181 0.000 1.023 144 N CA 0.886 53.815 53.050 -0.202 0.000 0.852 144 N CB -0.666 37.736 38.487 -0.141 0.000 0.998 144 N HN 0.182 nan 8.380 nan 0.000 0.424 145 R N 0.933 121.338 120.500 -0.158 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 145 R C 2.006 178.241 176.300 -0.108 0.000 1.131 145 R CA 1.268 57.325 56.100 -0.072 0.000 0.955 145 R CB -0.199 30.116 30.300 0.026 0.000 0.851 145 R HN 0.151 nan 8.270 nan 0.000 0.432 146 A N 1.496 124.090 122.820 -0.377 0.000 1.908 146 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 146 A C 2.006 179.446 177.584 -0.240 0.000 1.181 146 A CA 1.703 53.315 52.037 -0.709 0.000 0.627 146 A CB -0.341 17.826 19.000 -1.389 0.000 0.818 146 A HN 0.360 nan 8.150 nan 0.000 0.445 147 K N -0.630 119.674 120.400 -0.160 0.000 2.103 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 147 K C 2.295 178.892 176.600 -0.006 0.000 1.048 147 K CA 1.441 57.726 56.287 -0.004 0.000 0.930 147 K CB -0.197 32.286 32.500 -0.029 0.000 0.716 147 K HN 0.403 nan 8.250 nan 0.000 0.444 148 R N 0.470 120.929 120.500 -0.069 0.000 2.081 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 148 R C 2.331 178.678 176.300 0.079 0.000 1.131 148 R CA 1.295 57.322 56.100 -0.121 0.000 0.960 148 R CB -0.436 29.639 30.300 -0.376 0.000 0.856 148 R HN 0.023 nan 8.270 nan 0.000 0.436 149 V N 1.360 121.384 119.914 0.184 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 149 V C 2.273 178.497 176.094 0.217 0.000 1.047 149 V CA 1.607 64.049 62.300 0.236 0.000 1.035 149 V CB -0.365 31.723 31.823 0.441 0.000 0.658 149 V HN 0.256 nan 8.190 nan 0.000 0.452 150 I N 0.060 120.820 120.570 0.317 0.000 2.163 150 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 150 I C 2.553 178.808 176.117 0.229 0.000 1.085 150 I CA 1.969 63.485 61.300 0.360 0.000 1.347 150 I CB -0.634 37.539 38.000 0.289 0.000 1.044 150 I HN 0.296 nan 8.210 nan 0.000 0.408 151 T N -0.102 114.528 114.554 0.126 0.000 2.788 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 151 T C 1.867 176.577 174.700 0.017 0.000 1.044 151 T CA 1.948 64.087 62.100 0.065 0.000 1.139 151 T CB -0.324 68.561 68.868 0.029 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.571 116.120 114.554 -0.008 0.000 2.777 152 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 152 T C 1.540 176.101 174.700 -0.232 0.000 1.040 152 T CA 0.945 62.949 62.100 -0.160 0.000 1.141 152 T CB -0.435 68.318 68.868 -0.193 0.000 0.868 152 T HN 0.270 nan 8.240 nan 0.000 0.444 153 F N 1.275 121.166 119.950 -0.098 0.000 2.186 153 F HA 0.114 4.641 4.527 -0.000 0.000 0.299 153 F C 2.558 178.220 175.800 -0.229 0.000 1.090 153 F CA 0.531 58.437 58.000 -0.157 0.000 1.307 153 F CB -0.416 38.599 39.000 0.025 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 R N -0.114 120.451 120.500 0.108 0.000 2.066 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 154 R C 2.198 178.426 176.300 -0.120 0.000 1.131 154 R CA 2.101 58.239 56.100 0.062 0.000 0.955 154 R CB -0.403 29.960 30.300 0.105 0.000 0.851 154 R HN 0.407 nan 8.270 nan 0.000 0.432 155 T N -4.404 110.059 114.554 -0.153 0.000 3.037 155 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 155 T C 1.301 175.826 174.700 -0.292 0.000 1.073 155 T CA 0.583 62.575 62.100 -0.179 0.000 1.091 155 T CB 0.614 69.421 68.868 -0.101 0.000 0.935 155 T HN 0.400 nan 8.240 nan 0.000 0.488 156 G N 1.731 110.298 108.800 -0.388 0.000 2.153 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.252 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.252 156 G C 0.241 174.910 174.900 -0.385 0.000 0.994 156 G CA 0.805 45.641 45.100 -0.441 0.000 0.698 156 G HN 1.245 nan 8.290 nan 0.000 0.521 157 T N -4.719 109.640 114.554 -0.327 0.000 2.858 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.285 157 T C 0.401 174.938 174.700 -0.272 0.000 1.052 157 T CA -0.456 61.482 62.100 -0.271 0.000 1.009 157 T CB 1.347 70.162 68.868 -0.089 0.000 1.241 157 T HN 0.287 nan 8.240 nan 0.000 0.542 158 W N 0.216 121.516 121.300 -0.000 0.000 3.330 158 W HA 0.243 4.902 4.660 -0.001 0.000 0.348 158 W C 0.931 177.510 176.519 0.100 0.000 1.205 158 W CA -0.580 56.799 57.345 0.057 0.000 1.841 158 W CB 0.113 29.587 29.460 0.024 0.000 1.084 158 W HN 0.722 nan 8.180 nan 0.000 0.665 159 D N 0.928 121.459 120.400 0.217 0.000 2.172 159 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 159 D C 2.166 178.532 176.300 0.111 0.000 0.999 159 D CA 1.786 55.868 54.000 0.137 0.000 0.856 159 D CB -0.541 40.298 40.800 0.065 0.000 0.934 159 D HN 0.224 nan 8.370 nan 0.000 0.453 160 A N -0.748 122.135 122.820 0.105 0.000 2.168 160 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 160 A C 1.251 178.717 177.584 -0.198 0.000 1.152 160 A CA 0.637 52.638 52.037 -0.059 0.000 0.716 160 A CB -0.410 18.514 19.000 -0.127 0.000 0.794 160 A HN 0.263 nan 8.150 nan 0.000 0.465 161 Y N -0.349 120.016 120.300 0.107 0.000 2.467 161 Y HA 0.251 4.800 4.550 -0.001 0.000 0.250 161 Y C 0.919 176.844 175.900 0.041 0.000 1.155 161 Y CA -0.081 58.067 58.100 0.080 0.000 1.249 161 Y CB 0.397 38.929 38.460 0.121 0.000 1.146 161 Y HN 0.122 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543