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 1p2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPIYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.751 176.300 -0.916 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.866 0.000 0.988 1 M CB 0.000 31.767 32.600 -1.388 0.000 1.302 2 N N 1.908 120.132 118.700 -0.793 0.000 3.116 2 N HA 0.425 5.164 4.740 -0.001 0.000 0.244 2 N C -0.170 175.181 175.510 -0.265 0.000 1.485 2 N CA -0.609 52.228 53.050 -0.356 0.000 0.884 2 N CB 0.218 38.657 38.487 -0.080 0.000 1.415 2 N HN 0.600 nan 8.380 nan 0.000 0.524 3 I N -0.153 120.394 120.570 -0.038 0.000 2.194 3 I HA -0.055 4.114 4.170 -0.001 0.000 0.246 3 I C 1.151 177.127 176.117 -0.234 0.000 1.093 3 I CA 1.520 62.745 61.300 -0.126 0.000 1.355 3 I CB -0.519 37.369 38.000 -0.187 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.960 120.830 119.950 -0.133 0.000 2.113 4 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 4 F C 2.518 178.359 175.800 0.069 0.000 1.103 4 F CA 1.878 59.839 58.000 -0.066 0.000 1.248 4 F CB -0.712 38.227 39.000 -0.101 0.000 0.999 4 F HN 0.114 nan 8.300 nan 0.000 0.475 5 E N -0.242 120.016 120.200 0.097 0.000 2.153 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 5 E C 2.192 178.732 176.600 -0.101 0.000 0.988 5 E CA 1.150 57.537 56.400 -0.021 0.000 0.811 5 E CB -0.245 29.366 29.700 -0.148 0.000 0.746 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.615 120.077 119.600 -0.230 0.000 2.077 6 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 6 M C 2.108 178.329 176.300 -0.131 0.000 1.070 6 M CA 1.492 56.580 55.300 -0.354 0.000 1.125 6 M CB 0.008 32.339 32.600 -0.449 0.000 1.339 6 M HN 0.127 nan 8.290 nan 0.000 0.409 7 L N -0.100 121.068 121.223 -0.092 0.000 2.141 7 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 7 L C 2.614 179.427 176.870 -0.095 0.000 1.094 7 L CA 0.985 55.764 54.840 -0.102 0.000 0.763 7 L CB -0.605 41.319 42.059 -0.225 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.874 121.361 120.500 -0.022 0.000 2.096 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 8 R C 1.982 178.246 176.300 -0.061 0.000 1.127 8 R CA 1.614 57.637 56.100 -0.128 0.000 0.968 8 R CB -0.527 29.764 30.300 -0.016 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.426 121.002 120.570 0.011 0.000 2.202 9 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 9 I C 1.429 177.587 176.117 0.069 0.000 1.091 9 I CA 1.589 62.926 61.300 0.063 0.000 1.368 9 I CB -0.301 37.802 38.000 0.171 0.000 1.058 9 I HN 0.184 nan 8.210 nan 0.000 0.410 10 D N 0.371 120.833 120.400 0.102 0.000 2.178 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 10 D C 1.989 178.328 176.300 0.064 0.000 0.974 10 D CA 1.060 55.124 54.000 0.108 0.000 0.841 10 D CB -0.029 40.865 40.800 0.156 0.000 0.953 10 D HN 0.353 nan 8.370 nan 0.000 0.478 11 E N -0.210 119.998 120.200 0.013 0.000 2.447 11 E HA 0.247 4.596 4.350 -0.001 0.000 0.204 11 E C 1.316 177.921 176.600 0.007 0.000 0.977 11 E CA 0.385 56.809 56.400 0.041 0.000 0.950 11 E CB 0.951 30.665 29.700 0.024 0.000 0.975 11 E HN 0.168 nan 8.360 nan 0.000 0.496 12 G N 1.772 110.543 108.800 -0.049 0.000 2.750 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.228 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.228 12 G C -0.899 173.946 174.900 -0.091 0.000 1.367 12 G CA -0.118 44.940 45.100 -0.071 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.213 120.954 121.223 -0.092 0.000 2.482 13 L HA 0.858 5.197 4.340 -0.001 0.000 0.269 13 L C -0.220 176.606 176.870 -0.074 0.000 0.967 13 L CA -0.610 54.189 54.840 -0.068 0.000 0.851 13 L CB 1.645 43.666 42.059 -0.063 0.000 1.242 13 L HN 0.813 nan 8.230 nan 0.000 0.404 14 R N 5.318 125.797 120.500 -0.035 0.000 2.574 14 R HA 0.493 4.833 4.340 -0.001 0.000 0.288 14 R C 0.024 176.376 176.300 0.087 0.000 1.004 14 R CA -0.717 55.354 56.100 -0.049 0.000 0.895 14 R CB 1.947 32.070 30.300 -0.296 0.000 1.191 14 R HN 0.714 nan 8.270 nan 0.000 0.444 15 L N 1.487 122.746 121.223 0.060 0.000 2.567 15 L HA 0.171 4.511 4.340 -0.001 0.000 0.225 15 L C 0.029 176.956 176.870 0.095 0.000 1.119 15 L CA 0.823 55.708 54.840 0.074 0.000 0.871 15 L CB -0.113 41.971 42.059 0.041 0.000 1.036 15 L HN 0.347 nan 8.230 nan 0.000 0.459 16 K N 0.033 120.508 120.400 0.125 0.000 2.328 16 K HA 0.496 4.815 4.320 -0.001 0.000 0.246 16 K C -0.405 176.326 176.600 0.217 0.000 0.955 16 K CA -0.774 55.589 56.287 0.128 0.000 0.817 16 K CB 2.533 35.091 32.500 0.096 0.000 1.208 16 K HN -0.137 nan 8.250 nan 0.000 0.432 17 I N 3.361 124.023 120.570 0.153 0.000 2.826 17 I HA -0.088 4.081 4.170 -0.001 0.000 0.295 17 I C -0.258 176.020 176.117 0.269 0.000 1.213 17 I CA 0.564 61.956 61.300 0.152 0.000 1.436 17 I CB -0.261 37.763 38.000 0.040 0.000 1.348 17 I HN 0.586 nan 8.210 nan 0.000 0.570 18 Y N 4.225 124.624 120.300 0.166 0.000 2.677 18 Y HA 0.646 5.195 4.550 -0.001 0.000 0.334 18 Y C -1.217 174.790 175.900 0.178 0.000 1.154 18 Y CA -1.592 56.601 58.100 0.155 0.000 1.070 18 Y CB 0.946 39.461 38.460 0.091 0.000 1.294 18 Y HN 0.241 nan 8.280 nan 0.000 0.475 19 K N 2.245 122.768 120.400 0.205 0.000 2.185 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.269 19 K C -0.847 175.803 176.600 0.083 0.000 0.987 19 K CA -0.853 55.427 56.287 -0.012 0.000 0.865 19 K CB 1.054 33.502 32.500 -0.086 0.000 1.090 19 K HN 0.794 nan 8.250 nan 0.000 0.450 20 D N 0.823 121.195 120.400 -0.046 0.000 2.325 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.262 20 D C 1.136 177.453 176.300 0.027 0.000 1.263 20 D CA -0.098 53.949 54.000 0.079 0.000 1.020 20 D CB -0.042 40.792 40.800 0.057 0.000 1.117 20 D HN 0.562 nan 8.370 nan 0.000 0.545 21 T N -3.246 111.335 114.554 0.044 0.000 2.929 21 T HA -0.118 4.232 4.350 -0.001 0.000 0.271 21 T C 1.085 175.732 174.700 -0.089 0.000 1.085 21 T CA 0.846 62.944 62.100 -0.003 0.000 1.125 21 T CB -0.220 68.665 68.868 0.027 0.000 0.874 21 T HN 0.385 nan 8.240 nan 0.000 0.494 22 E N 0.872 120.966 120.200 -0.177 0.000 2.479 22 E HA 0.241 4.591 4.350 -0.001 0.000 0.193 22 E C 1.590 177.798 176.600 -0.653 0.000 1.049 22 E CA 0.532 56.691 56.400 -0.402 0.000 0.870 22 E CB 0.146 29.535 29.700 -0.517 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.109 109.648 108.800 -0.435 0.000 2.141 23 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 23 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 23 G C -0.111 174.525 174.900 -0.440 0.000 0.982 23 G CA -0.048 44.811 45.100 -0.401 0.000 0.662 23 G HN 0.297 nan 8.290 nan 0.000 0.527 24 Y N -0.395 119.785 120.300 -0.200 0.000 2.342 24 Y HA 0.562 5.111 4.550 -0.001 0.000 0.334 24 Y C 0.979 176.723 175.900 -0.261 0.000 1.067 24 Y CA -1.481 56.471 58.100 -0.246 0.000 1.128 24 Y CB 0.861 39.242 38.460 -0.131 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.464 25 Y N 2.137 122.480 120.300 0.071 0.000 2.717 25 Y HA 0.087 4.637 4.550 -0.001 0.000 0.330 25 Y C 0.588 176.399 175.900 -0.148 0.000 1.217 25 Y CA 0.490 58.554 58.100 -0.060 0.000 1.506 25 Y CB 0.411 38.858 38.460 -0.022 0.000 1.268 25 Y HN 0.565 nan 8.280 nan 0.000 0.561 26 T N 4.421 118.868 114.554 -0.178 0.000 2.816 26 T HA 0.665 5.014 4.350 -0.001 0.000 0.299 26 T C -1.324 173.169 174.700 -0.346 0.000 1.230 26 T CA -0.734 61.181 62.100 -0.309 0.000 1.007 26 T CB 2.090 70.632 68.868 -0.543 0.000 1.289 26 T HN 0.548 nan 8.240 nan 0.000 0.508 27 I N -0.666 119.880 120.570 -0.040 0.000 3.181 27 I HA 0.565 4.734 4.170 -0.001 0.000 0.311 27 I C 0.581 176.874 176.117 0.294 0.000 1.287 27 I CA 0.376 61.792 61.300 0.193 0.000 0.958 27 I CB 1.607 39.702 38.000 0.158 0.000 1.294 27 I HN 0.928 nan 8.210 nan 0.000 0.467 28 G N 4.095 113.064 108.800 0.281 0.000 2.561 28 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.289 28 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.289 28 G C -0.088 174.907 174.900 0.159 0.000 1.169 28 G CA 0.367 45.575 45.100 0.180 0.000 0.980 28 G HN 0.735 nan 8.290 nan 0.000 0.550 29 I N 2.761 123.376 120.570 0.075 0.000 2.318 29 I HA 0.464 4.634 4.170 -0.001 0.000 0.285 29 I C 1.434 177.634 176.117 0.138 0.000 1.127 29 I CA 0.771 62.011 61.300 -0.100 0.000 1.243 29 I CB 0.149 37.741 38.000 -0.680 0.000 1.498 29 I HN 1.752 nan 8.210 nan 0.000 0.535 30 G N 2.945 111.912 108.800 0.279 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.184 175.270 174.900 0.311 0.000 1.025 30 G CA 0.066 45.392 45.100 0.376 0.000 0.769 30 G HN 0.756 nan 8.290 nan 0.000 0.507 31 H N -0.269 118.903 119.070 0.169 0.000 3.004 31 H HA 0.510 5.065 4.556 -0.001 0.000 0.267 31 H C 0.698 176.025 175.328 -0.001 0.000 1.165 31 H CA -0.822 55.268 56.048 0.071 0.000 1.450 31 H CB 0.305 30.123 29.762 0.093 0.000 1.488 31 H HN 0.360 nan 8.280 nan 0.000 0.478 32 L N 5.604 126.558 121.223 -0.447 0.000 2.513 32 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 32 L C -0.091 176.532 176.870 -0.412 0.000 1.187 32 L CA 0.531 55.175 54.840 -0.326 0.000 0.895 32 L CB 0.221 42.126 42.059 -0.258 0.000 1.147 32 L HN 0.866 nan 8.230 nan 0.000 0.483 33 L N 3.177 124.306 121.223 -0.157 0.000 2.221 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.202 33 L C 0.830 177.666 176.870 -0.057 0.000 1.074 33 L CA 0.827 55.634 54.840 -0.056 0.000 0.795 33 L CB -0.012 42.076 42.059 0.049 0.000 0.960 33 L HN 0.830 nan 8.230 nan 0.000 0.458 34 T N -2.114 112.411 114.554 -0.048 0.000 2.831 34 T HA 0.160 4.509 4.350 -0.001 0.000 0.333 34 T C -0.586 174.017 174.700 -0.162 0.000 1.684 34 T CA -0.656 61.394 62.100 -0.083 0.000 1.049 34 T CB 1.313 70.180 68.868 -0.002 0.000 1.518 34 T HN -0.023 nan 8.240 nan 0.000 0.491 35 K N 0.960 121.178 120.400 -0.303 0.000 2.404 35 K HA 0.222 4.542 4.320 -0.001 0.000 0.194 35 K C 0.843 177.354 176.600 -0.148 0.000 1.023 35 K CA -0.096 55.850 56.287 -0.568 0.000 1.094 35 K CB 0.333 32.351 32.500 -0.804 0.000 0.841 35 K HN 0.431 nan 8.250 nan 0.000 0.523 36 S N 2.140 117.824 115.700 -0.026 0.000 2.562 36 S HA 0.073 4.542 4.470 -0.001 0.000 0.281 36 S C -1.647 173.053 174.600 0.167 0.000 1.333 36 S CA -1.312 56.928 58.200 0.066 0.000 1.052 36 S CB 0.653 63.896 63.200 0.072 0.000 0.884 36 S HN 0.048 nan 8.310 nan 0.000 0.506 37 P HA 0.093 nan 4.420 nan 0.000 0.249 37 P C -0.038 177.442 177.300 0.301 0.000 1.229 37 P CA 0.055 63.257 63.100 0.170 0.000 0.788 37 P CB -0.025 31.733 31.700 0.096 0.000 1.072 38 S N 0.619 116.466 115.700 0.245 0.000 2.439 38 S HA 0.182 4.652 4.470 -0.001 0.000 0.282 38 S C 1.067 175.712 174.600 0.076 0.000 1.170 38 S CA -0.713 57.583 58.200 0.160 0.000 1.054 38 S CB 0.180 63.423 63.200 0.071 0.000 0.956 38 S HN -0.118 nan 8.310 nan 0.000 0.490 39 L N 6.010 127.196 121.223 -0.061 0.000 2.083 39 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 39 L C 1.957 178.664 176.870 -0.272 0.000 1.083 39 L CA 1.840 56.397 54.840 -0.471 0.000 0.752 39 L CB -0.752 41.096 42.059 -0.353 0.000 0.899 39 L HN 0.699 nan 8.230 nan 0.000 0.433 40 N N 0.030 118.658 118.700 -0.119 0.000 2.166 40 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 40 N C 1.818 177.287 175.510 -0.069 0.000 1.019 40 N CA 1.430 54.431 53.050 -0.081 0.000 0.856 40 N CB -0.274 38.190 38.487 -0.039 0.000 0.993 40 N HN 0.535 nan 8.380 nan 0.000 0.426 41 A N 1.168 123.960 122.820 -0.048 0.000 1.902 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 41 A C 2.399 179.961 177.584 -0.036 0.000 1.181 41 A CA 1.842 53.866 52.037 -0.022 0.000 0.623 41 A CB -0.730 18.277 19.000 0.012 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.443 42 A N -0.272 122.499 122.820 -0.082 0.000 1.902 42 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 42 A C 2.105 179.637 177.584 -0.087 0.000 1.181 42 A CA 1.885 53.867 52.037 -0.092 0.000 0.623 42 A CB -0.416 18.413 19.000 -0.286 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.311 120.017 120.400 -0.121 0.000 2.097 43 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 43 K C 2.368 178.946 176.600 -0.038 0.000 1.049 43 K CA 1.436 57.677 56.287 -0.077 0.000 0.933 43 K CB -0.165 32.286 32.500 -0.083 0.000 0.717 43 K HN 0.402 nan 8.250 nan 0.000 0.442 44 S N 0.863 116.543 115.700 -0.034 0.000 2.368 44 S HA -0.102 4.368 4.470 -0.001 0.000 0.224 44 S C 1.645 176.242 174.600 -0.005 0.000 1.029 44 S CA 1.017 59.206 58.200 -0.017 0.000 0.988 44 S CB -0.082 63.109 63.200 -0.016 0.000 0.838 44 S HN 0.258 nan 8.310 nan 0.000 0.462 45 E N 1.038 121.238 120.200 -0.000 0.000 2.077 45 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 45 E C 2.116 178.737 176.600 0.036 0.000 0.989 45 E CA 0.684 57.096 56.400 0.020 0.000 0.800 45 E CB -0.538 29.181 29.700 0.031 0.000 0.746 45 E HN 0.347 nan 8.360 nan 0.000 0.452 46 L N 2.049 123.289 121.223 0.028 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 46 L C 1.557 178.434 176.870 0.011 0.000 1.073 46 L CA 1.967 56.825 54.840 0.030 0.000 0.748 46 L CB -0.562 41.509 42.059 0.019 0.000 0.891 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.324 120.078 120.400 0.003 0.000 2.123 47 D HA -0.244 4.395 4.640 -0.001 0.000 0.196 47 D C 2.127 178.427 176.300 0.001 0.000 0.992 47 D CA 1.582 55.581 54.000 -0.001 0.000 0.833 47 D CB -0.144 40.654 40.800 -0.004 0.000 0.954 47 D HN 0.435 nan 8.370 nan 0.000 0.455 48 K N 0.663 121.066 120.400 0.005 0.000 2.057 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 48 K C 1.996 178.600 176.600 0.006 0.000 1.049 48 K CA 1.282 57.573 56.287 0.006 0.000 0.931 48 K CB -0.035 32.471 32.500 0.010 0.000 0.714 48 K HN 0.032 nan 8.250 nan 0.000 0.440 49 A N 1.044 123.870 122.820 0.011 0.000 1.930 49 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 49 A C 1.927 179.493 177.584 -0.030 0.000 1.175 49 A CA 1.162 53.196 52.037 -0.006 0.000 0.627 49 A CB -0.285 18.710 19.000 -0.008 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.540 119.016 120.570 -0.023 0.000 3.228 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.279 50 I C 1.772 177.882 176.117 -0.011 0.000 1.221 50 I CA 1.288 62.575 61.300 -0.022 0.000 1.458 50 I CB -1.227 36.764 38.000 -0.015 0.000 1.105 50 I HN 0.524 nan 8.210 nan 0.000 0.445 51 G N 2.706 111.502 108.800 -0.007 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.349 175.247 174.900 -0.003 0.000 1.000 51 G CA 0.359 45.457 45.100 -0.004 0.000 0.693 51 G HN 0.579 nan 8.290 nan 0.000 0.515 52 R N -1.933 118.565 120.500 -0.003 0.000 2.716 52 R HA 0.554 4.894 4.340 -0.001 0.000 0.271 52 R C -1.138 175.161 176.300 -0.003 0.000 1.028 52 R CA -0.931 55.167 56.100 -0.002 0.000 0.883 52 R CB 0.253 30.552 30.300 -0.001 0.000 1.250 52 R HN 0.108 nan 8.270 nan 0.000 0.465 53 N N 0.871 119.569 118.700 -0.003 0.000 2.415 53 N HA 0.045 4.785 4.740 -0.001 0.000 0.250 53 N C 0.427 175.935 175.510 -0.003 0.000 1.127 53 N CA 0.162 53.210 53.050 -0.004 0.000 0.945 53 N CB 1.329 39.814 38.487 -0.004 0.000 1.196 53 N HN 0.700 nan 8.380 nan 0.000 0.499 54 T N 0.478 115.030 114.554 -0.003 0.000 3.051 54 T HA 0.071 4.420 4.350 -0.001 0.000 0.255 54 T C 0.716 175.415 174.700 -0.002 0.000 1.085 54 T CA 0.095 62.194 62.100 -0.001 0.000 1.109 54 T CB -0.198 68.671 68.868 0.002 0.000 0.921 54 T HN 0.505 nan 8.240 nan 0.000 0.488 55 N N 0.775 119.470 118.700 -0.008 0.000 2.747 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 55 N C 0.945 176.451 175.510 -0.006 0.000 1.107 55 N CA 1.420 54.465 53.050 -0.009 0.000 0.707 55 N CB -1.576 36.907 38.487 -0.007 0.000 1.054 55 N HN 1.065 nan 8.380 nan 0.000 0.555 56 G N -2.917 105.879 108.800 -0.008 0.000 2.168 56 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.263 56 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.263 56 G C -0.040 174.874 174.900 0.023 0.000 0.977 56 G CA 0.574 45.673 45.100 -0.001 0.000 0.659 56 G HN 0.793 nan 8.290 nan 0.000 0.533 57 V N 1.658 121.585 119.914 0.022 0.000 2.656 57 V HA 0.799 4.918 4.120 -0.001 0.000 0.307 57 V C 0.483 176.593 176.094 0.028 0.000 1.051 57 V CA -0.446 61.873 62.300 0.032 0.000 0.893 57 V CB 1.936 33.775 31.823 0.026 0.000 0.999 57 V HN 0.701 nan 8.190 nan 0.000 0.426 58 I N 0.620 121.211 120.570 0.035 0.000 3.206 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.313 58 I C 0.241 176.374 176.117 0.027 0.000 1.103 58 I CA -0.658 60.659 61.300 0.028 0.000 0.985 58 I CB 2.506 40.523 38.000 0.029 0.000 1.240 58 I HN 0.657 nan 8.210 nan 0.000 0.464 59 T N -1.236 113.331 114.554 0.022 0.000 2.881 59 T HA 0.299 4.648 4.350 -0.001 0.000 0.278 59 T C 0.763 175.478 174.700 0.025 0.000 0.982 59 T CA -0.495 61.617 62.100 0.020 0.000 0.989 59 T CB 1.802 70.678 68.868 0.015 0.000 1.058 59 T HN 0.885 nan 8.240 nan 0.000 0.529 60 K N 0.058 120.471 120.400 0.022 0.000 2.057 60 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 60 K C 1.512 178.133 176.600 0.034 0.000 1.049 60 K CA 1.802 58.105 56.287 0.026 0.000 0.931 60 K CB -0.328 32.183 32.500 0.018 0.000 0.714 60 K HN 0.597 nan 8.250 nan 0.000 0.440 61 D N 0.711 121.127 120.400 0.027 0.000 2.117 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 61 D C 1.686 178.007 176.300 0.036 0.000 0.987 61 D CA 1.199 55.216 54.000 0.029 0.000 0.829 61 D CB -0.033 40.776 40.800 0.017 0.000 0.961 61 D HN 0.357 nan 8.370 nan 0.000 0.460 62 E N 0.328 120.545 120.200 0.028 0.000 2.077 62 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 62 E C 2.082 178.704 176.600 0.036 0.000 0.989 62 E CA 0.968 57.382 56.400 0.023 0.000 0.800 62 E CB -0.040 29.668 29.700 0.013 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.379 124.229 122.820 0.051 0.000 1.902 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 63 A C 1.909 179.573 177.584 0.134 0.000 1.181 63 A CA 1.570 53.652 52.037 0.075 0.000 0.623 63 A CB -0.415 18.624 19.000 0.066 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.567 119.714 120.200 0.135 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 64 E C 2.057 178.782 176.600 0.208 0.000 0.985 64 E CA 1.224 57.755 56.400 0.218 0.000 0.814 64 E CB -0.094 29.696 29.700 0.149 0.000 0.752 64 E HN 0.700 nan 8.360 nan 0.000 0.466 65 K N 1.194 121.665 120.400 0.118 0.000 2.025 65 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 65 K C 2.064 178.725 176.600 0.101 0.000 1.049 65 K CA 0.927 57.265 56.287 0.085 0.000 0.933 65 K CB -0.034 32.490 32.500 0.039 0.000 0.714 65 K HN 0.088 nan 8.250 nan 0.000 0.438 66 L N 0.314 121.582 121.223 0.075 0.000 2.083 66 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 66 L C 2.449 179.467 176.870 0.247 0.000 1.083 66 L CA 1.254 56.109 54.840 0.025 0.000 0.752 66 L CB -0.466 41.477 42.059 -0.193 0.000 0.899 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 F N 0.961 121.006 119.950 0.159 0.000 2.146 67 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 67 F C 2.502 178.493 175.800 0.317 0.000 1.096 67 F CA 1.063 59.232 58.000 0.282 0.000 1.275 67 F CB 0.012 39.168 39.000 0.260 0.000 1.008 67 F HN 0.160 nan 8.300 nan 0.000 0.480 68 N N 0.740 119.602 118.700 0.270 0.000 2.069 68 N HA -0.235 4.505 4.740 -0.001 0.000 0.191 68 N C 1.700 177.295 175.510 0.141 0.000 1.031 68 N CA 1.767 54.936 53.050 0.198 0.000 0.852 68 N CB -0.666 37.892 38.487 0.118 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N 0.345 120.224 119.800 0.131 0.000 2.084 69 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.189 177.252 176.000 0.105 0.000 0.978 69 Q CA 1.177 57.038 55.803 0.096 0.000 0.844 69 Q CB -0.027 28.755 28.738 0.074 0.000 0.898 69 Q HN 0.345 nan 8.270 nan 0.000 0.426 70 D N -0.162 120.344 120.400 0.176 0.000 2.117 70 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 70 D C 1.980 178.387 176.300 0.179 0.000 0.982 70 D CA 0.861 54.966 54.000 0.175 0.000 0.828 70 D CB -0.154 40.822 40.800 0.292 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 1.123 121.112 119.914 0.125 0.000 2.295 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 71 V C 2.154 178.221 176.094 -0.044 0.000 1.049 71 V CA 1.823 64.077 62.300 -0.077 0.000 1.024 71 V CB -0.445 30.978 31.823 -0.666 0.000 0.648 71 V HN 0.093 nan 8.190 nan 0.000 0.447 72 D N 0.330 120.729 120.400 -0.002 0.000 2.123 72 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 72 D C 2.112 178.408 176.300 -0.007 0.000 0.992 72 D CA 1.656 55.661 54.000 0.009 0.000 0.833 72 D CB -0.155 40.669 40.800 0.039 0.000 0.954 72 D HN 0.376 nan 8.370 nan 0.000 0.455 73 A N 0.295 123.118 122.820 0.004 0.000 1.972 73 A HA 0.065 4.385 4.320 -0.001 0.000 0.219 73 A C 2.342 179.906 177.584 -0.034 0.000 1.169 73 A CA 2.082 54.110 52.037 -0.015 0.000 0.635 73 A CB -0.839 18.154 19.000 -0.012 0.000 0.810 73 A HN 0.306 nan 8.150 nan 0.000 0.446 74 A N -0.495 122.314 122.820 -0.017 0.000 1.898 74 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 74 A C 2.211 179.747 177.584 -0.079 0.000 1.181 74 A CA 1.707 53.730 52.037 -0.023 0.000 0.620 74 A CB -0.900 18.138 19.000 0.064 0.000 0.819 74 A HN 0.371 nan 8.150 nan 0.000 0.442 75 V N 0.373 120.230 119.914 -0.096 0.000 2.343 75 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 75 V C 2.673 178.657 176.094 -0.185 0.000 1.051 75 V CA 2.387 64.575 62.300 -0.187 0.000 1.036 75 V CB -0.891 30.851 31.823 -0.135 0.000 0.654 75 V HN 0.749 nan 8.190 nan 0.000 0.451 76 R N 0.673 121.109 120.500 -0.105 0.000 2.091 76 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 76 R C 2.277 178.525 176.300 -0.087 0.000 1.136 76 R CA 2.012 58.062 56.100 -0.083 0.000 0.959 76 R CB -0.834 29.438 30.300 -0.048 0.000 0.856 76 R HN 0.486 nan 8.270 nan 0.000 0.437 77 G N 0.751 109.501 108.800 -0.083 0.000 2.408 77 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 77 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 77 G C 1.468 176.315 174.900 -0.088 0.000 1.150 77 G CA 0.858 45.915 45.100 -0.072 0.000 0.776 77 G HN 0.302 nan 8.290 nan 0.000 0.542 78 I N 0.457 120.946 120.570 -0.134 0.000 2.179 78 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 78 I C 2.593 178.621 176.117 -0.148 0.000 1.088 78 I CA 0.755 61.960 61.300 -0.157 0.000 1.357 78 I CB -0.142 37.678 38.000 -0.300 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N -0.043 121.068 121.223 -0.186 0.000 2.191 79 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 79 L C 2.311 179.147 176.870 -0.057 0.000 1.103 79 L CA 1.225 55.994 54.840 -0.117 0.000 0.769 79 L CB -0.517 41.472 42.059 -0.116 0.000 0.908 79 L HN 0.162 nan 8.230 nan 0.000 0.438 80 R N -0.699 119.769 120.500 -0.054 0.000 2.300 80 R HA 0.070 4.409 4.340 -0.001 0.000 0.199 80 R C 0.668 176.954 176.300 -0.024 0.000 0.920 80 R CA -0.127 55.954 56.100 -0.032 0.000 1.046 80 R CB -0.015 30.266 30.300 -0.031 0.000 0.984 80 R HN 0.222 nan 8.270 nan 0.000 0.493 81 N N 0.493 119.177 118.700 -0.028 0.000 2.426 81 N HA 0.108 4.847 4.740 -0.001 0.000 0.275 81 N C 0.348 175.855 175.510 -0.004 0.000 1.019 81 N CA 0.040 53.081 53.050 -0.016 0.000 0.941 81 N CB 1.731 40.207 38.487 -0.020 0.000 1.123 81 N HN 0.034 nan 8.380 nan 0.000 0.486 82 A N 4.328 127.149 122.820 0.001 0.000 2.067 82 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 82 A C 1.852 179.443 177.584 0.013 0.000 1.158 82 A CA 1.253 53.294 52.037 0.007 0.000 0.661 82 A CB -0.007 18.996 19.000 0.005 0.000 0.801 82 A HN 0.779 nan 8.150 nan 0.000 0.452 83 K N -0.751 119.657 120.400 0.013 0.000 2.211 83 K HA 0.217 4.537 4.320 -0.001 0.000 0.201 83 K C 1.526 178.142 176.600 0.027 0.000 1.052 83 K CA 0.737 57.035 56.287 0.019 0.000 0.973 83 K CB -0.081 32.430 32.500 0.019 0.000 0.766 83 K HN 0.437 nan 8.250 nan 0.000 0.466 84 L N 0.634 121.872 121.223 0.024 0.000 2.298 84 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 84 L C 2.404 179.317 176.870 0.072 0.000 1.084 84 L CA 0.487 55.352 54.840 0.041 0.000 0.816 84 L CB -0.218 41.850 42.059 0.016 0.000 0.967 84 L HN 0.057 nan 8.230 nan 0.000 0.460 85 K N 1.058 121.487 120.400 0.048 0.000 2.020 85 K HA -0.180 4.139 4.320 -0.001 0.000 0.212 85 K C -0.558 176.115 176.600 0.122 0.000 1.050 85 K CA 1.904 58.237 56.287 0.077 0.000 0.929 85 K CB -0.822 31.703 32.500 0.041 0.000 0.714 85 K HN 0.150 nan 8.250 nan 0.000 0.443 86 P HA -0.170 nan 4.420 nan 0.000 0.218 86 P C 1.300 178.652 177.300 0.087 0.000 1.148 86 P CA 1.159 64.303 63.100 0.073 0.000 0.822 86 P CB -0.145 31.581 31.700 0.044 0.000 0.784 87 I N -1.374 119.255 120.570 0.099 0.000 2.163 87 I HA -0.218 3.951 4.170 -0.001 0.000 0.240 87 I C 2.602 178.807 176.117 0.147 0.000 1.081 87 I CA 1.251 62.613 61.300 0.103 0.000 1.353 87 I CB -1.900 36.154 38.000 0.091 0.000 1.054 87 I HN -0.071 nan 8.210 nan 0.000 0.407 88 Y N 2.421 122.754 120.300 0.055 0.000 2.114 88 Y HA -0.312 4.237 4.550 -0.003 0.000 0.282 88 Y C 2.338 178.272 175.900 0.056 0.000 1.165 88 Y CA 2.049 60.185 58.100 0.060 0.000 1.148 88 Y CB -0.135 38.349 38.460 0.041 0.000 0.972 88 Y HN 0.216 nan 8.280 nan 0.000 0.504 89 D N -0.817 119.679 120.400 0.159 0.000 2.218 89 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 89 D C 2.343 178.648 176.300 0.008 0.000 0.976 89 D CA 1.543 55.584 54.000 0.068 0.000 0.853 89 D CB -0.433 40.427 40.800 0.100 0.000 0.939 89 D HN 0.479 nan 8.370 nan 0.000 0.481 90 S N -0.600 115.118 115.700 0.030 0.000 2.522 90 S HA 0.020 4.490 4.470 -0.001 0.000 0.227 90 S C 0.966 175.595 174.600 0.049 0.000 0.986 90 S CA -0.123 58.099 58.200 0.037 0.000 0.929 90 S CB -0.105 63.124 63.200 0.048 0.000 0.769 90 S HN 0.081 nan 8.310 nan 0.000 0.529 91 L N 2.706 123.930 121.223 0.002 0.000 2.399 91 L HA 0.412 4.751 4.340 -0.001 0.000 0.265 91 L C 0.475 177.299 176.870 -0.076 0.000 1.089 91 L CA -1.029 53.820 54.840 0.014 0.000 0.802 91 L CB 0.641 42.697 42.059 -0.006 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 0.911 121.274 120.400 -0.061 0.000 2.377 92 D HA 0.078 4.717 4.640 -0.001 0.000 0.245 92 D C 0.714 176.917 176.300 -0.161 0.000 1.196 92 D CA -0.184 53.756 54.000 -0.099 0.000 0.962 92 D CB 1.537 42.274 40.800 -0.104 0.000 1.127 92 D HN 0.576 nan 8.370 nan 0.000 0.471 93 A N 0.892 123.633 122.820 -0.131 0.000 1.972 93 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 93 A C 2.325 179.815 177.584 -0.157 0.000 1.169 93 A CA 1.263 53.230 52.037 -0.116 0.000 0.635 93 A CB -0.759 18.223 19.000 -0.031 0.000 0.810 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N -0.059 119.696 119.914 -0.265 0.000 2.307 94 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 94 V C 2.571 178.334 176.094 -0.552 0.000 1.045 94 V CA 2.134 64.103 62.300 -0.553 0.000 1.024 94 V CB -0.812 30.545 31.823 -0.776 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.287 119.962 120.500 -0.418 0.000 2.120 95 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 95 R C 2.524 178.692 176.300 -0.221 0.000 1.123 95 R CA 1.156 57.046 56.100 -0.349 0.000 0.975 95 R CB -0.334 29.862 30.300 -0.173 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N 0.401 120.783 120.500 -0.197 0.000 2.091 96 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 96 R C 2.353 178.650 176.300 -0.004 0.000 1.136 96 R CA 1.511 57.520 56.100 -0.152 0.000 0.959 96 R CB -0.368 29.699 30.300 -0.387 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.437 97 A N 1.089 123.859 122.820 -0.084 0.000 1.908 97 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 97 A C 2.358 179.864 177.584 -0.129 0.000 1.181 97 A CA 1.742 53.762 52.037 -0.028 0.000 0.627 97 A CB -0.673 18.379 19.000 0.087 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.598 122.001 122.820 -0.369 0.000 1.908 98 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 98 A C 2.136 179.553 177.584 -0.278 0.000 1.181 98 A CA 1.815 53.507 52.037 -0.574 0.000 0.627 98 A CB -0.588 17.499 19.000 -1.522 0.000 0.818 98 A HN 0.675 nan 8.150 nan 0.000 0.445 99 L N -0.177 121.036 121.223 -0.016 0.000 2.093 99 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 99 L C 2.197 179.136 176.870 0.116 0.000 1.085 99 L CA 1.521 56.511 54.840 0.250 0.000 0.755 99 L CB -0.374 41.907 42.059 0.370 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.363 120.269 120.570 0.102 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.387 178.544 176.117 0.067 0.000 1.100 100 I CA 1.309 62.650 61.300 0.067 0.000 1.374 100 I CB -0.608 37.418 38.000 0.043 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.421 120.138 118.700 0.029 0.000 2.043 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.982 177.556 175.510 0.108 0.000 1.037 101 N CA 1.885 54.967 53.050 0.054 0.000 0.851 101 N CB -0.145 38.367 38.487 0.040 0.000 1.027 101 N HN 0.268 nan 8.380 nan 0.000 0.422 102 M N 0.096 119.712 119.600 0.026 0.000 2.080 102 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 102 M C 2.264 178.508 176.300 -0.094 0.000 1.068 102 M CA 1.243 56.459 55.300 -0.139 0.000 1.109 102 M CB -0.278 32.118 32.600 -0.340 0.000 1.342 102 M HN -0.028 nan 8.290 nan 0.000 0.405 103 V N -0.211 119.685 119.914 -0.029 0.000 2.407 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 103 V C 2.095 178.223 176.094 0.057 0.000 1.055 103 V CA 1.796 64.087 62.300 -0.014 0.000 1.049 103 V CB -0.773 31.043 31.823 -0.013 0.000 0.662 103 V HN 0.365 nan 8.190 nan 0.000 0.455 104 F N 0.656 120.592 119.950 -0.023 0.000 2.126 104 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 104 F C 2.573 178.392 175.800 0.033 0.000 1.096 104 F CA 2.398 60.408 58.000 0.016 0.000 1.255 104 F CB -0.170 38.859 39.000 0.048 0.000 0.997 104 F HN 0.138 nan 8.300 nan 0.000 0.479 105 Q N -0.362 119.630 119.800 0.319 0.000 2.083 105 Q HA -0.134 4.206 4.340 -0.001 0.000 0.198 105 Q C 1.628 177.692 176.000 0.107 0.000 0.969 105 Q CA 1.728 57.681 55.803 0.250 0.000 0.838 105 Q CB 0.021 28.933 28.738 0.289 0.000 0.900 105 Q HN 0.505 nan 8.270 nan 0.000 0.436 106 M N -0.932 118.684 119.600 0.026 0.000 2.306 106 M HA 0.324 4.803 4.480 -0.001 0.000 0.292 106 M C 0.301 176.589 176.300 -0.020 0.000 1.018 106 M CA 0.340 55.642 55.300 0.004 0.000 1.007 106 M CB 1.913 34.493 32.600 -0.033 0.000 1.510 106 M HN 0.198 nan 8.290 nan 0.000 0.537 107 G N 1.814 110.588 108.800 -0.044 0.000 2.705 107 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G C 0.104 174.978 174.900 -0.043 0.000 1.285 107 G CA -0.004 45.065 45.100 -0.052 0.000 0.800 107 G HN 0.510 nan 8.290 nan 0.000 0.611 108 E N -0.129 120.045 120.200 -0.043 0.000 2.049 108 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 108 E C 2.408 178.997 176.600 -0.017 0.000 1.007 108 E CA 2.275 58.654 56.400 -0.036 0.000 0.809 108 E CB -0.315 29.362 29.700 -0.038 0.000 0.749 108 E HN 0.620 nan 8.360 nan 0.000 0.450 109 T N 0.097 114.644 114.554 -0.011 0.000 2.720 109 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 109 T C 1.640 176.360 174.700 0.032 0.000 1.037 109 T CA 1.349 63.453 62.100 0.006 0.000 1.144 109 T CB -0.755 68.114 68.868 0.001 0.000 0.864 109 T HN 0.481 nan 8.240 nan 0.000 0.444 110 G N 1.081 109.901 108.800 0.033 0.000 2.480 110 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 110 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 110 G C 1.696 176.679 174.900 0.139 0.000 1.200 110 G CA 1.163 46.312 45.100 0.082 0.000 0.782 110 G HN 0.452 nan 8.290 nan 0.000 0.554 111 V N 1.630 121.550 119.914 0.010 0.000 2.407 111 V HA -0.081 4.038 4.120 -0.001 0.000 0.248 111 V C 3.284 179.419 176.094 0.068 0.000 1.055 111 V CA 1.801 64.058 62.300 -0.072 0.000 1.049 111 V CB -0.861 30.841 31.823 -0.202 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.677 123.529 122.820 0.053 0.000 2.125 112 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 112 A C 2.278 179.917 177.584 0.091 0.000 1.156 112 A CA 1.563 53.634 52.037 0.057 0.000 0.671 112 A CB -0.853 18.163 19.000 0.028 0.000 0.794 112 A HN 0.552 nan 8.150 nan 0.000 0.459 113 G N -1.841 107.040 108.800 0.135 0.000 2.572 113 G HA2 0.022 3.982 3.960 -0.001 0.000 0.216 113 G HA3 0.022 3.982 3.960 -0.001 0.000 0.216 113 G C 0.636 175.596 174.900 0.100 0.000 1.133 113 G CA -0.013 45.145 45.100 0.096 0.000 0.791 113 G HN 0.462 nan 8.290 nan 0.000 0.538 114 F N 2.554 122.484 119.950 -0.033 0.000 2.798 114 F HA 0.104 4.629 4.527 -0.002 0.000 0.324 114 F C 2.151 177.931 175.800 -0.034 0.000 1.210 114 F CA -0.179 57.801 58.000 -0.034 0.000 1.379 114 F CB -0.391 38.572 39.000 -0.063 0.000 1.368 114 F HN -0.014 nan 8.300 nan 0.000 0.565 115 T N -0.736 113.861 114.554 0.072 0.000 2.592 115 T HA -0.312 4.037 4.350 -0.001 0.000 0.267 115 T C 1.965 176.680 174.700 0.024 0.000 1.060 115 T CA 1.897 64.019 62.100 0.037 0.000 1.167 115 T CB -0.160 68.714 68.868 0.009 0.000 0.863 115 T HN 0.383 nan 8.240 nan 0.000 0.431 116 N N 0.840 119.547 118.700 0.011 0.000 2.142 116 N HA -0.017 4.722 4.740 -0.001 0.000 0.186 116 N C 2.266 177.783 175.510 0.013 0.000 1.023 116 N CA 1.103 54.154 53.050 0.001 0.000 0.852 116 N CB -0.550 37.930 38.487 -0.011 0.000 0.998 116 N HN 0.309 nan 8.380 nan 0.000 0.424 117 S N 1.462 117.194 115.700 0.053 0.000 2.368 117 S HA 0.017 4.487 4.470 -0.001 0.000 0.225 117 S C 2.177 176.769 174.600 -0.013 0.000 1.030 117 S CA 0.618 58.849 58.200 0.052 0.000 0.999 117 S CB -0.281 63.018 63.200 0.165 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 1.054 122.283 121.223 0.010 0.000 2.042 118 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 118 L C 2.763 179.616 176.870 -0.029 0.000 1.076 118 L CA 1.478 56.306 54.840 -0.020 0.000 0.749 118 L CB -0.501 41.566 42.059 0.013 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.332 120.819 120.500 -0.021 0.000 2.081 119 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 119 R C 2.336 178.596 176.300 -0.066 0.000 1.131 119 R CA 1.570 57.648 56.100 -0.036 0.000 0.960 119 R CB -0.161 30.121 30.300 -0.029 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.412 119.972 119.600 -0.067 0.000 2.213 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 120 M C 2.154 178.358 176.300 -0.159 0.000 1.062 120 M CA 1.421 56.659 55.300 -0.103 0.000 1.105 120 M CB -0.102 32.455 32.600 -0.071 0.000 1.385 120 M HN 0.196 nan 8.290 nan 0.000 0.417 121 L N -0.466 120.693 121.223 -0.106 0.000 2.056 121 L HA -0.218 4.121 4.340 -0.001 0.000 0.207 121 L C 2.613 179.415 176.870 -0.112 0.000 1.078 121 L CA 1.367 56.170 54.840 -0.062 0.000 0.749 121 L CB -0.607 41.431 42.059 -0.036 0.000 0.901 121 L HN 0.374 nan 8.230 nan 0.000 0.433 122 Q N -0.059 119.693 119.800 -0.080 0.000 2.224 122 Q HA -0.227 4.112 4.340 -0.001 0.000 0.203 122 Q C 2.048 177.966 176.000 -0.138 0.000 0.970 122 Q CA 1.289 57.053 55.803 -0.065 0.000 0.865 122 Q CB 0.126 28.843 28.738 -0.035 0.000 0.922 122 Q HN 0.512 nan 8.270 nan 0.000 0.445 123 Q N -0.070 119.614 119.800 -0.193 0.000 2.435 123 Q HA -0.010 4.329 4.340 -0.001 0.000 0.207 123 Q C -0.314 175.453 176.000 -0.389 0.000 0.956 123 Q CA 0.448 56.116 55.803 -0.225 0.000 0.917 123 Q CB 0.394 29.021 28.738 -0.185 0.000 0.997 123 Q HN 0.212 nan 8.270 nan 0.000 0.497 124 K N 0.223 120.221 120.400 -0.670 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.278 124 K C -0.775 175.047 176.600 -1.296 0.000 1.164 124 K CA 0.482 55.932 56.287 -1.395 0.000 0.816 124 K CB -1.299 30.689 32.500 -0.855 0.000 1.256 124 K HN 0.249 nan 8.250 nan 0.000 0.497 125 R N 0.325 120.367 120.500 -0.763 0.000 3.171 125 R HA 0.098 4.438 4.340 -0.001 0.000 0.241 125 R C 0.666 176.824 176.300 -0.236 0.000 1.421 125 R CA -0.335 55.520 56.100 -0.409 0.000 1.444 125 R CB -0.156 30.010 30.300 -0.223 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.781 122.085 121.300 0.007 0.000 2.335 126 W HA -0.180 4.480 4.660 0.000 0.000 0.311 126 W C 1.231 177.766 176.519 0.027 0.000 1.213 126 W CA 0.426 57.784 57.345 0.022 0.000 1.274 126 W CB -0.020 29.461 29.460 0.036 0.000 1.148 126 W HN 0.381 nan 8.180 nan 0.000 0.498 127 D N 0.248 120.784 120.400 0.227 0.000 2.117 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 127 D C 1.794 178.148 176.300 0.090 0.000 0.982 127 D CA 1.489 55.573 54.000 0.140 0.000 0.828 127 D CB -0.516 40.341 40.800 0.095 0.000 0.967 127 D HN 0.277 nan 8.370 nan 0.000 0.464 128 E N 0.419 120.651 120.200 0.052 0.000 2.106 128 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 128 E C 2.087 178.709 176.600 0.036 0.000 0.984 128 E CA 0.924 57.338 56.400 0.023 0.000 0.806 128 E CB -0.056 29.636 29.700 -0.013 0.000 0.750 128 E HN 0.205 nan 8.360 nan 0.000 0.458 129 A N 1.583 124.435 122.820 0.054 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 129 A C 2.414 180.056 177.584 0.096 0.000 1.181 129 A CA 1.746 53.818 52.037 0.058 0.000 0.623 129 A CB -0.722 18.327 19.000 0.081 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.658 122.245 122.820 0.139 0.000 1.902 130 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 130 A C 2.243 179.878 177.584 0.085 0.000 1.181 130 A CA 1.842 53.970 52.037 0.151 0.000 0.623 130 A CB -0.950 18.144 19.000 0.156 0.000 0.818 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 V N 0.501 120.444 119.914 0.048 0.000 2.343 131 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 131 V C 2.392 178.484 176.094 -0.004 0.000 1.051 131 V CA 2.375 64.674 62.300 -0.002 0.000 1.036 131 V CB -1.034 30.789 31.823 -0.001 0.000 0.654 131 V HN 0.775 nan 8.190 nan 0.000 0.451 132 N N -0.110 118.610 118.700 0.032 0.000 2.142 132 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 132 N C 1.706 177.281 175.510 0.108 0.000 1.023 132 N CA 1.170 54.246 53.050 0.044 0.000 0.852 132 N CB -0.213 38.297 38.487 0.039 0.000 0.998 132 N HN 0.411 nan 8.380 nan 0.000 0.424 133 L N -0.202 121.130 121.223 0.182 0.000 2.131 133 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 133 L C 2.201 179.301 176.870 0.382 0.000 1.092 133 L CA 1.104 56.178 54.840 0.390 0.000 0.759 133 L CB -0.417 41.900 42.059 0.431 0.000 0.903 133 L HN 0.268 nan 8.230 nan 0.000 0.435 134 A N -0.552 122.305 122.820 0.061 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.338 178.792 177.584 -0.218 0.000 1.153 134 A CA 0.717 52.544 52.037 -0.350 0.000 0.692 134 A CB -0.244 18.288 19.000 -0.780 0.000 0.799 134 A HN 0.259 nan 8.150 nan 0.000 0.458 135 K N 1.791 122.170 120.400 -0.035 0.000 2.502 135 K HA 0.232 4.551 4.320 -0.001 0.000 0.244 135 K C -0.614 176.022 176.600 0.060 0.000 1.249 135 K CA 0.201 56.484 56.287 -0.006 0.000 1.193 135 K CB -0.142 32.347 32.500 -0.019 0.000 1.674 135 K HN 0.511 nan 8.250 nan 0.000 0.302 136 S N -1.269 114.528 115.700 0.162 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 136 S C 0.527 175.285 174.600 0.264 0.000 1.149 136 S CA -1.180 57.140 58.200 0.200 0.000 0.837 136 S CB 1.985 65.451 63.200 0.443 0.000 1.124 136 S HN 0.461 nan 8.310 nan 0.000 0.465 137 R N -0.146 120.482 120.500 0.213 0.000 2.105 137 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 137 R C 1.866 178.357 176.300 0.318 0.000 1.135 137 R CA 2.081 58.309 56.100 0.212 0.000 0.967 137 R CB -0.467 29.934 30.300 0.169 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.442 138 W N 0.629 122.071 121.300 0.238 0.000 2.318 138 W HA -0.312 4.348 4.660 0.000 0.000 0.313 138 W C 1.850 178.495 176.519 0.210 0.000 1.221 138 W CA 1.923 59.418 57.345 0.250 0.000 1.266 138 W CB -0.931 28.760 29.460 0.384 0.000 1.150 138 W HN 0.210 nan 8.180 nan 0.000 0.496 139 Y N 1.610 121.919 120.300 0.015 0.000 2.145 139 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 139 Y C 2.228 178.034 175.900 -0.156 0.000 1.145 139 Y CA 2.753 60.674 58.100 -0.299 0.000 1.148 139 Y CB -0.997 37.402 38.460 -0.101 0.000 0.981 139 Y HN 0.011 nan 8.280 nan 0.000 0.507 140 N N -0.398 118.372 118.700 0.118 0.000 2.120 140 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 140 N C 1.681 177.148 175.510 -0.072 0.000 1.024 140 N CA 1.655 54.727 53.050 0.035 0.000 0.852 140 N CB -0.132 38.421 38.487 0.110 0.000 1.003 140 N HN 0.384 nan 8.380 nan 0.000 0.424 141 Q N -0.543 119.238 119.800 -0.032 0.000 2.187 141 Q HA 0.030 4.369 4.340 -0.001 0.000 0.199 141 Q C 0.439 176.382 176.000 -0.096 0.000 0.957 141 Q CA 1.093 56.876 55.803 -0.034 0.000 0.857 141 Q CB -0.083 28.678 28.738 0.037 0.000 0.929 141 Q HN 0.463 nan 8.270 nan 0.000 0.453 142 T N -1.841 112.600 114.554 -0.187 0.000 3.410 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.328 142 T C -2.310 172.126 174.700 -0.440 0.000 1.567 142 T CA -1.549 60.416 62.100 -0.225 0.000 1.626 142 T CB 1.479 70.281 68.868 -0.109 0.000 0.939 142 T HN -0.101 nan 8.240 nan 0.000 0.656 143 P HA -0.047 nan 4.420 nan 0.000 0.217 143 P C 1.125 178.117 177.300 -0.512 0.000 1.151 143 P CA 0.940 63.581 63.100 -0.766 0.000 0.828 143 P CB 0.251 31.558 31.700 -0.656 0.000 0.788 144 N N -0.209 118.309 118.700 -0.303 0.000 2.142 144 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 144 N C 2.003 177.399 175.510 -0.189 0.000 1.023 144 N CA 0.820 53.746 53.050 -0.207 0.000 0.852 144 N CB -0.794 37.608 38.487 -0.142 0.000 0.998 144 N HN 0.078 nan 8.380 nan 0.000 0.424 145 R N 0.961 121.357 120.500 -0.174 0.000 2.066 145 R HA 0.028 4.368 4.340 -0.001 0.000 0.232 145 R C 1.849 178.082 176.300 -0.112 0.000 1.131 145 R CA 1.273 57.323 56.100 -0.084 0.000 0.955 145 R CB -0.381 29.917 30.300 -0.004 0.000 0.851 145 R HN 0.185 nan 8.270 nan 0.000 0.432 146 A N 1.449 124.040 122.820 -0.382 0.000 1.908 146 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 146 A C 2.129 179.579 177.584 -0.223 0.000 1.181 146 A CA 1.680 53.316 52.037 -0.669 0.000 0.627 146 A CB -0.393 17.772 19.000 -1.393 0.000 0.818 146 A HN 0.333 nan 8.150 nan 0.000 0.445 147 K N -0.771 119.533 120.400 -0.161 0.000 2.103 147 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 147 K C 2.353 178.957 176.600 0.006 0.000 1.048 147 K CA 1.460 57.752 56.287 0.009 0.000 0.930 147 K CB -0.176 32.307 32.500 -0.028 0.000 0.716 147 K HN 0.421 nan 8.250 nan 0.000 0.444 148 R N 0.246 120.710 120.500 -0.060 0.000 2.073 148 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 148 R C 2.319 178.683 176.300 0.107 0.000 1.134 148 R CA 1.300 57.334 56.100 -0.110 0.000 0.952 148 R CB -0.435 29.634 30.300 -0.387 0.000 0.850 148 R HN 0.010 nan 8.270 nan 0.000 0.433 149 V N 1.460 121.502 119.914 0.213 0.000 2.343 149 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 149 V C 2.280 178.523 176.094 0.248 0.000 1.051 149 V CA 1.712 64.176 62.300 0.274 0.000 1.036 149 V CB -0.379 31.730 31.823 0.478 0.000 0.654 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 I N -0.137 120.643 120.570 0.350 0.000 2.226 150 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 150 I C 2.551 178.811 176.117 0.238 0.000 1.100 150 I CA 1.860 63.396 61.300 0.393 0.000 1.374 150 I CB -0.652 37.541 38.000 0.322 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.086 114.721 114.554 0.134 0.000 2.759 151 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 151 T C 1.869 176.575 174.700 0.011 0.000 1.042 151 T CA 2.015 64.156 62.100 0.067 0.000 1.140 151 T CB -0.303 68.585 68.868 0.032 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.232 115.776 114.554 -0.016 0.000 2.777 152 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 152 T C 1.587 176.118 174.700 -0.281 0.000 1.040 152 T CA 0.983 62.966 62.100 -0.196 0.000 1.141 152 T CB -0.485 68.236 68.868 -0.245 0.000 0.868 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.977 120.863 119.950 -0.107 0.000 2.186 153 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 153 F C 2.743 178.399 175.800 -0.241 0.000 1.090 153 F CA 0.674 58.575 58.000 -0.165 0.000 1.307 153 F CB -0.081 38.941 39.000 0.037 0.000 1.019 153 F HN -0.043 nan 8.300 nan 0.000 0.489 154 R N 0.274 120.839 120.500 0.109 0.000 2.073 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 154 R C 2.152 178.374 176.300 -0.131 0.000 1.134 154 R CA 2.104 58.247 56.100 0.072 0.000 0.952 154 R CB -0.425 29.943 30.300 0.112 0.000 0.850 154 R HN 0.348 nan 8.270 nan 0.000 0.433 155 T N -4.539 109.906 114.554 -0.182 0.000 3.015 155 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 155 T C 1.297 175.798 174.700 -0.332 0.000 1.057 155 T CA 0.532 62.508 62.100 -0.208 0.000 1.066 155 T CB 0.642 69.442 68.868 -0.115 0.000 0.959 155 T HN 0.409 nan 8.240 nan 0.000 0.488 156 G N 1.768 110.308 108.800 -0.434 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 0.238 174.896 174.900 -0.404 0.000 0.994 156 G CA 0.802 45.618 45.100 -0.472 0.000 0.698 156 G HN 1.265 nan 8.290 nan 0.000 0.521 157 T N -4.462 109.885 114.554 -0.346 0.000 2.910 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 157 T C 0.331 174.860 174.700 -0.285 0.000 1.050 157 T CA -0.559 61.378 62.100 -0.271 0.000 1.011 157 T CB 1.441 70.258 68.868 -0.086 0.000 1.195 157 T HN 0.313 nan 8.240 nan 0.000 0.540 158 W N 0.317 121.619 121.300 0.003 0.000 3.305 158 W HA 0.258 4.918 4.660 -0.000 0.000 0.392 158 W C 0.772 177.355 176.519 0.107 0.000 1.121 158 W CA -0.622 56.764 57.345 0.068 0.000 1.909 158 W CB 0.156 29.635 29.460 0.031 0.000 1.065 158 W HN 0.735 nan 8.180 nan 0.000 0.714 159 D N 0.773 121.301 120.400 0.213 0.000 2.190 159 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 159 D C 2.207 178.575 176.300 0.113 0.000 0.992 159 D CA 1.579 55.661 54.000 0.137 0.000 0.854 159 D CB -0.444 40.394 40.800 0.063 0.000 0.936 159 D HN 0.207 nan 8.370 nan 0.000 0.462 160 A N -0.680 122.206 122.820 0.110 0.000 2.119 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 160 A C 1.293 178.735 177.584 -0.236 0.000 1.153 160 A CA 0.789 52.778 52.037 -0.080 0.000 0.692 160 A CB -0.467 18.432 19.000 -0.168 0.000 0.799 160 A HN 0.287 nan 8.150 nan 0.000 0.458 161 Y N -0.756 119.617 120.300 0.122 0.000 2.444 161 Y HA 0.254 4.803 4.550 -0.001 0.000 0.249 161 Y C 0.551 176.477 175.900 0.043 0.000 1.134 161 Y CA -0.298 57.855 58.100 0.087 0.000 1.261 161 Y CB 0.334 38.870 38.460 0.127 0.000 1.143 161 Y HN 0.034 nan 8.280 nan 0.000 0.523 162 K N 1.330 121.836 120.400 0.177 0.000 2.237 162 K HA 0.117 4.436 4.320 -0.001 0.000 0.270 162 K C 0.439 177.069 176.600 0.050 0.000 1.015 162 K CA 0.346 56.693 56.287 0.100 0.000 0.949 162 K CB 0.183 32.740 32.500 0.095 0.000 0.976 162 K HN 0.135 nan 8.250 nan 0.000 0.472 163 N N -0.356 118.363 118.700 0.031 0.000 2.979 163 N HA -0.183 4.556 4.740 -0.001 0.000 0.234 163 N C -0.729 174.784 175.510 0.006 0.000 0.938 163 N CA 0.818 53.876 53.050 0.012 0.000 0.961 163 N CB -1.347 37.143 38.487 0.005 0.000 1.089 163 N HN 0.339 nan 8.380 nan 0.000 0.576 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.079 42.059 0.033 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502