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 2oe4_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK 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 0.000 175.760 176.300 -0.899 0.000 1.140 1 M CA 0.000 54.762 55.300 -0.897 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.591 0.000 1.302 2 N N 2.121 120.388 118.700 -0.722 0.000 3.204 2 N HA 0.512 5.251 4.740 -0.002 0.000 0.285 2 N C -0.055 175.283 175.510 -0.287 0.000 1.536 2 N CA -0.742 52.105 53.050 -0.339 0.000 0.832 2 N CB 0.286 38.736 38.487 -0.061 0.000 1.645 2 N HN 0.589 nan 8.380 nan 0.000 0.586 3 I N -0.363 120.153 120.570 -0.089 0.000 2.208 3 I HA -0.028 4.141 4.170 -0.002 0.000 0.245 3 I C 1.197 177.149 176.117 -0.275 0.000 1.097 3 I CA 1.428 62.616 61.300 -0.186 0.000 1.363 3 I CB -0.496 37.356 38.000 -0.247 0.000 1.051 3 I HN 0.598 nan 8.210 nan 0.000 0.413 4 F N 0.941 120.822 119.950 -0.115 0.000 2.102 4 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 4 F C 2.526 178.372 175.800 0.078 0.000 1.105 4 F CA 1.926 59.919 58.000 -0.011 0.000 1.239 4 F CB -0.710 38.263 39.000 -0.045 0.000 0.991 4 F HN 0.100 nan 8.300 nan 0.000 0.474 5 E N -0.201 120.054 120.200 0.093 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 5 E C 2.189 178.713 176.600 -0.126 0.000 0.984 5 E CA 1.139 57.517 56.400 -0.036 0.000 0.806 5 E CB -0.249 29.357 29.700 -0.157 0.000 0.750 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.700 120.138 119.600 -0.270 0.000 2.059 6 M HA -0.186 4.293 4.480 -0.002 0.000 0.259 6 M C 2.152 178.354 176.300 -0.164 0.000 1.072 6 M CA 1.549 56.601 55.300 -0.412 0.000 1.117 6 M CB -0.028 32.275 32.600 -0.495 0.000 1.320 6 M HN 0.123 nan 8.290 nan 0.000 0.408 7 L N -0.267 120.889 121.223 -0.112 0.000 2.131 7 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 7 L C 2.598 179.407 176.870 -0.102 0.000 1.092 7 L CA 1.048 55.826 54.840 -0.104 0.000 0.759 7 L CB -0.608 41.325 42.059 -0.209 0.000 0.903 7 L HN 0.346 nan 8.230 nan 0.000 0.435 8 R N 0.794 121.256 120.500 -0.062 0.000 2.115 8 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 8 R C 1.993 178.253 176.300 -0.067 0.000 1.111 8 R CA 1.497 57.504 56.100 -0.154 0.000 0.976 8 R CB -0.433 29.818 30.300 -0.082 0.000 0.870 8 R HN 0.271 nan 8.270 nan 0.000 0.445 9 I N 0.409 120.981 120.570 0.003 0.000 2.202 9 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 9 I C 1.414 177.578 176.117 0.078 0.000 1.091 9 I CA 1.512 62.850 61.300 0.065 0.000 1.368 9 I CB -0.270 37.837 38.000 0.177 0.000 1.058 9 I HN 0.164 nan 8.210 nan 0.000 0.410 10 D N 0.354 120.825 120.400 0.117 0.000 2.178 10 D HA -0.125 4.514 4.640 -0.002 0.000 0.202 10 D C 2.046 178.392 176.300 0.076 0.000 0.974 10 D CA 1.040 55.115 54.000 0.124 0.000 0.841 10 D CB -0.013 40.893 40.800 0.177 0.000 0.953 10 D HN 0.360 nan 8.370 nan 0.000 0.478 11 E N -0.195 120.023 120.200 0.030 0.000 2.340 11 E HA 0.235 4.584 4.350 -0.002 0.000 0.198 11 E C 1.342 177.945 176.600 0.005 0.000 0.961 11 E CA 0.487 56.918 56.400 0.052 0.000 0.905 11 E CB 0.810 30.543 29.700 0.055 0.000 0.884 11 E HN 0.170 nan 8.360 nan 0.000 0.491 12 G N 1.682 110.452 108.800 -0.050 0.000 2.782 12 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.228 12 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.228 12 G C -0.910 173.930 174.900 -0.099 0.000 1.372 12 G CA -0.116 44.937 45.100 -0.079 0.000 0.862 12 G HN 0.190 nan 8.290 nan 0.000 0.547 13 L N -0.298 120.864 121.223 -0.101 0.000 2.439 13 L HA 0.897 5.236 4.340 -0.002 0.000 0.270 13 L C -0.136 176.685 176.870 -0.082 0.000 0.972 13 L CA -0.656 54.139 54.840 -0.075 0.000 0.836 13 L CB 1.739 43.755 42.059 -0.070 0.000 1.255 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.247 125.723 120.500 -0.041 0.000 2.575 14 R HA 0.488 4.827 4.340 -0.002 0.000 0.293 14 R C -0.033 176.327 176.300 0.100 0.000 0.983 14 R CA -0.713 55.366 56.100 -0.035 0.000 0.887 14 R CB 1.939 32.094 30.300 -0.241 0.000 1.184 14 R HN 0.723 nan 8.270 nan 0.000 0.445 15 L N 1.352 122.616 121.223 0.069 0.000 2.592 15 L HA 0.175 4.514 4.340 -0.002 0.000 0.227 15 L C 0.424 177.350 176.870 0.093 0.000 1.127 15 L CA 0.405 55.290 54.840 0.075 0.000 0.884 15 L CB -0.090 41.993 42.059 0.040 0.000 1.065 15 L HN 0.370 nan 8.230 nan 0.000 0.457 16 K N 0.650 121.124 120.400 0.125 0.000 2.318 16 K HA 0.438 4.757 4.320 -0.002 0.000 0.249 16 K C -0.324 176.403 176.600 0.213 0.000 0.942 16 K CA -0.584 55.779 56.287 0.127 0.000 0.808 16 K CB 1.429 33.984 32.500 0.091 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 4.980 125.641 120.570 0.152 0.000 2.845 17 I HA -0.026 4.143 4.170 -0.002 0.000 0.296 17 I C -0.204 176.075 176.117 0.271 0.000 1.216 17 I CA 0.595 61.985 61.300 0.150 0.000 1.438 17 I CB -0.237 37.787 38.000 0.040 0.000 1.342 17 I HN 0.661 nan 8.210 nan 0.000 0.577 18 Y N 4.196 124.602 120.300 0.178 0.000 2.644 18 Y HA 0.632 5.181 4.550 -0.002 0.000 0.338 18 Y C -1.127 174.877 175.900 0.172 0.000 1.119 18 Y CA -1.577 56.619 58.100 0.160 0.000 1.060 18 Y CB 0.949 39.466 38.460 0.094 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.472 19 K N 2.313 122.836 120.400 0.205 0.000 2.183 19 K HA 0.200 4.519 4.320 -0.002 0.000 0.274 19 K C -0.852 175.823 176.600 0.124 0.000 1.009 19 K CA -0.777 55.508 56.287 -0.002 0.000 0.888 19 K CB 1.087 33.530 32.500 -0.095 0.000 1.078 19 K HN 0.834 nan 8.250 nan 0.000 0.459 20 D N 0.721 121.126 120.400 0.008 0.000 2.376 20 D HA -0.069 4.570 4.640 -0.002 0.000 0.268 20 D C 1.152 177.478 176.300 0.043 0.000 1.252 20 D CA -0.149 53.924 54.000 0.122 0.000 1.041 20 D CB -0.080 40.778 40.800 0.097 0.000 1.109 20 D HN 0.536 nan 8.370 nan 0.000 0.552 21 T N -3.351 111.234 114.554 0.051 0.000 2.995 21 T HA -0.077 4.272 4.350 -0.002 0.000 0.269 21 T C 1.075 175.732 174.700 -0.072 0.000 1.091 21 T CA 0.701 62.807 62.100 0.009 0.000 1.128 21 T CB -0.195 68.698 68.868 0.041 0.000 0.891 21 T HN 0.339 nan 8.240 nan 0.000 0.492 22 E N 0.949 121.058 120.200 -0.152 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.002 0.000 0.193 22 E C 1.643 177.890 176.600 -0.588 0.000 1.049 22 E CA 0.570 56.756 56.400 -0.356 0.000 0.870 22 E CB 0.089 29.522 29.700 -0.445 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 0.983 109.535 108.800 -0.413 0.000 2.141 23 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.231 23 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.231 23 G C -0.090 174.552 174.900 -0.430 0.000 0.984 23 G CA -0.028 44.839 45.100 -0.390 0.000 0.660 23 G HN 0.287 nan 8.290 nan 0.000 0.525 24 Y N -0.408 119.779 120.300 -0.188 0.000 2.310 24 Y HA 0.563 5.112 4.550 -0.002 0.000 0.326 24 Y C 1.020 176.759 175.900 -0.268 0.000 1.151 24 Y CA -1.407 56.553 58.100 -0.235 0.000 1.195 24 Y CB 0.744 39.131 38.460 -0.122 0.000 1.210 24 Y HN 0.172 nan 8.280 nan 0.000 0.483 25 Y N 1.816 122.167 120.300 0.085 0.000 2.632 25 Y HA 0.119 4.668 4.550 -0.002 0.000 0.329 25 Y C 0.485 176.307 175.900 -0.130 0.000 1.174 25 Y CA 0.423 58.496 58.100 -0.045 0.000 1.469 25 Y CB 0.338 38.788 38.460 -0.017 0.000 1.242 25 Y HN 0.528 nan 8.280 nan 0.000 0.540 26 T N 4.686 119.150 114.554 -0.149 0.000 2.868 26 T HA 0.651 5.000 4.350 -0.002 0.000 0.306 26 T C -1.314 173.130 174.700 -0.427 0.000 1.224 26 T CA -0.716 61.169 62.100 -0.358 0.000 1.012 26 T CB 2.063 70.549 68.868 -0.637 0.000 1.221 26 T HN 0.531 nan 8.240 nan 0.000 0.499 27 I N -0.126 120.380 120.570 -0.106 0.000 3.102 27 I HA 0.622 4.791 4.170 -0.002 0.000 0.310 27 I C 0.536 176.832 176.117 0.297 0.000 1.246 27 I CA 0.398 61.787 61.300 0.149 0.000 0.979 27 I CB 1.684 39.765 38.000 0.135 0.000 1.267 27 I HN 0.942 nan 8.210 nan 0.000 0.451 28 G N 4.503 113.491 108.800 0.313 0.000 2.531 28 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.274 28 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.274 28 G C -0.173 174.844 174.900 0.195 0.000 1.159 28 G CA 0.223 45.446 45.100 0.205 0.000 0.969 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.772 123.416 120.570 0.122 0.000 2.318 29 I HA 0.473 4.642 4.170 -0.002 0.000 0.285 29 I C 1.422 177.688 176.117 0.248 0.000 1.127 29 I CA 0.845 62.137 61.300 -0.013 0.000 1.243 29 I CB 0.242 37.897 38.000 -0.575 0.000 1.498 29 I HN 1.819 nan 8.210 nan 0.000 0.535 30 G N 2.829 111.835 108.800 0.342 0.000 2.249 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G C 0.167 175.238 174.900 0.285 0.000 1.036 30 G CA 0.050 45.383 45.100 0.389 0.000 0.824 30 G HN 0.749 nan 8.290 nan 0.000 0.504 31 H N -0.371 118.802 119.070 0.172 0.000 2.911 31 H HA 0.500 5.055 4.556 -0.002 0.000 0.273 31 H C 0.697 176.023 175.328 -0.003 0.000 1.157 31 H CA -0.821 55.270 56.048 0.072 0.000 1.402 31 H CB 0.352 30.173 29.762 0.099 0.000 1.463 31 H HN 0.379 nan 8.280 nan 0.000 0.475 32 L N 5.713 126.682 121.223 -0.423 0.000 2.462 32 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 32 L C -0.155 176.534 176.870 -0.301 0.000 1.166 32 L CA 0.479 55.148 54.840 -0.285 0.000 0.880 32 L CB 0.211 42.123 42.059 -0.245 0.000 1.142 32 L HN 0.851 nan 8.230 nan 0.000 0.473 33 L N 3.134 124.303 121.223 -0.089 0.000 2.130 33 L HA 0.228 4.567 4.340 -0.002 0.000 0.200 33 L C 0.824 177.678 176.870 -0.027 0.000 1.075 33 L CA 0.836 55.674 54.840 -0.002 0.000 0.768 33 L CB -0.137 41.962 42.059 0.068 0.000 0.933 33 L HN 0.796 nan 8.230 nan 0.000 0.451 34 T N -1.728 112.816 114.554 -0.016 0.000 2.957 34 T HA 0.188 4.537 4.350 -0.002 0.000 0.336 34 T C -0.292 174.356 174.700 -0.088 0.000 1.462 34 T CA -0.672 61.405 62.100 -0.038 0.000 1.073 34 T CB 1.407 70.294 68.868 0.032 0.000 1.319 34 T HN 0.008 nan 8.240 nan 0.000 0.485 35 K N 1.360 121.616 120.400 -0.240 0.000 2.487 35 K HA 0.143 4.462 4.320 -0.002 0.000 0.192 35 K C 0.957 177.531 176.600 -0.044 0.000 1.027 35 K CA -0.041 55.989 56.287 -0.428 0.000 1.054 35 K CB 0.262 32.343 32.500 -0.697 0.000 0.824 35 K HN 0.458 nan 8.250 nan 0.000 0.510 36 S N 1.846 117.564 115.700 0.029 0.000 2.564 36 S HA 0.123 4.592 4.470 -0.002 0.000 0.278 36 S C -1.923 172.781 174.600 0.174 0.000 1.333 36 S CA -1.380 56.873 58.200 0.088 0.000 1.048 36 S CB 0.924 64.165 63.200 0.068 0.000 0.900 36 S HN -0.102 nan 8.310 nan 0.000 0.505 37 P HA 0.033 nan 4.420 nan 0.000 0.236 37 P C -0.139 177.329 177.300 0.280 0.000 1.172 37 P CA 0.468 63.664 63.100 0.160 0.000 0.759 37 P CB 0.075 31.833 31.700 0.097 0.000 0.843 38 S N -0.054 115.801 115.700 0.258 0.000 2.422 38 S HA 0.212 4.681 4.470 -0.002 0.000 0.308 38 S C 0.884 175.515 174.600 0.053 0.000 1.097 38 S CA -0.738 57.560 58.200 0.162 0.000 1.099 38 S CB 0.231 63.476 63.200 0.074 0.000 0.976 38 S HN -0.110 nan 8.310 nan 0.000 0.471 39 L N 5.911 127.073 121.223 -0.102 0.000 2.201 39 L HA 0.065 4.404 4.340 -0.002 0.000 0.212 39 L C 1.800 178.498 176.870 -0.286 0.000 1.105 39 L CA 1.741 56.273 54.840 -0.513 0.000 0.775 39 L CB -0.659 41.175 42.059 -0.374 0.000 0.913 39 L HN 0.651 nan 8.230 nan 0.000 0.440 40 N N 0.234 118.857 118.700 -0.129 0.000 2.142 40 N HA -0.100 4.639 4.740 -0.002 0.000 0.186 40 N C 1.876 177.345 175.510 -0.068 0.000 1.023 40 N CA 1.487 54.488 53.050 -0.081 0.000 0.852 40 N CB -0.380 38.083 38.487 -0.039 0.000 0.998 40 N HN 0.501 nan 8.380 nan 0.000 0.424 41 A N 1.020 123.813 122.820 -0.044 0.000 1.940 41 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 41 A C 2.358 179.919 177.584 -0.038 0.000 1.176 41 A CA 2.024 54.048 52.037 -0.022 0.000 0.631 41 A CB -0.771 18.238 19.000 0.015 0.000 0.814 41 A HN 0.333 nan 8.150 nan 0.000 0.446 42 A N -0.265 122.497 122.820 -0.097 0.000 1.873 42 A HA -0.151 4.168 4.320 -0.002 0.000 0.215 42 A C 2.119 179.647 177.584 -0.094 0.000 1.186 42 A CA 1.786 53.756 52.037 -0.112 0.000 0.616 42 A CB -0.441 18.357 19.000 -0.337 0.000 0.823 42 A HN 0.532 nan 8.150 nan 0.000 0.442 43 K N -0.279 120.047 120.400 -0.124 0.000 2.097 43 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 43 K C 2.440 179.015 176.600 -0.042 0.000 1.049 43 K CA 1.477 57.717 56.287 -0.079 0.000 0.933 43 K CB -0.190 32.261 32.500 -0.082 0.000 0.717 43 K HN 0.513 nan 8.250 nan 0.000 0.442 44 S N 0.887 116.564 115.700 -0.037 0.000 2.387 44 S HA -0.110 4.359 4.470 -0.002 0.000 0.226 44 S C 1.770 176.365 174.600 -0.008 0.000 1.026 44 S CA 0.918 59.106 58.200 -0.020 0.000 0.972 44 S CB -0.033 63.157 63.200 -0.018 0.000 0.814 44 S HN 0.167 nan 8.310 nan 0.000 0.477 45 E N 1.015 121.212 120.200 -0.004 0.000 2.106 45 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 45 E C 2.049 178.665 176.600 0.027 0.000 0.984 45 E CA 0.817 57.227 56.400 0.015 0.000 0.806 45 E CB -0.607 29.108 29.700 0.024 0.000 0.750 45 E HN 0.497 nan 8.360 nan 0.000 0.458 46 L N 1.938 123.172 121.223 0.018 0.000 2.017 46 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 46 L C 1.513 178.384 176.870 0.003 0.000 1.073 46 L CA 1.920 56.771 54.840 0.018 0.000 0.745 46 L CB -0.523 41.541 42.059 0.009 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.344 120.054 120.400 -0.003 0.000 2.117 47 D HA -0.231 4.408 4.640 -0.002 0.000 0.197 47 D C 2.140 178.438 176.300 -0.003 0.000 0.987 47 D CA 1.469 55.466 54.000 -0.005 0.000 0.829 47 D CB -0.094 40.702 40.800 -0.007 0.000 0.961 47 D HN 0.409 nan 8.370 nan 0.000 0.460 48 K N 0.640 121.041 120.400 0.001 0.000 2.057 48 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 48 K C 1.968 178.569 176.600 0.003 0.000 1.049 48 K CA 1.361 57.649 56.287 0.003 0.000 0.931 48 K CB -0.049 32.455 32.500 0.007 0.000 0.714 48 K HN 0.032 nan 8.250 nan 0.000 0.440 49 A N 0.915 123.738 122.820 0.004 0.000 1.930 49 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 49 A C 1.940 179.503 177.584 -0.034 0.000 1.175 49 A CA 1.190 53.219 52.037 -0.014 0.000 0.627 49 A CB -0.275 18.711 19.000 -0.024 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.546 119.008 120.570 -0.026 0.000 3.228 50 I HA 0.124 4.293 4.170 -0.002 0.000 0.279 50 I C 1.735 177.844 176.117 -0.012 0.000 1.221 50 I CA 1.268 62.554 61.300 -0.023 0.000 1.458 50 I CB -1.288 36.701 38.000 -0.017 0.000 1.105 50 I HN 0.506 nan 8.210 nan 0.000 0.445 51 G N 3.089 111.884 108.800 -0.009 0.000 2.182 51 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 51 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 51 G C 0.343 175.240 174.900 -0.004 0.000 1.042 51 G CA 0.608 45.705 45.100 -0.005 0.000 0.775 51 G HN 0.610 nan 8.290 nan 0.000 0.501 52 R N -2.250 118.247 120.500 -0.005 0.000 2.747 52 R HA 0.516 4.855 4.340 -0.002 0.000 0.272 52 R C -0.967 175.330 176.300 -0.004 0.000 1.032 52 R CA -0.940 55.158 56.100 -0.004 0.000 0.896 52 R CB 0.274 30.572 30.300 -0.003 0.000 1.253 52 R HN 0.033 nan 8.270 nan 0.000 0.461 53 N N 0.252 118.950 118.700 -0.004 0.000 2.402 53 N HA 0.074 4.813 4.740 -0.002 0.000 0.252 53 N C 0.472 175.980 175.510 -0.004 0.000 1.118 53 N CA 0.129 53.176 53.050 -0.005 0.000 0.945 53 N CB 1.296 39.781 38.487 -0.005 0.000 1.147 53 N HN 0.670 nan 8.380 nan 0.000 0.495 54 T N 0.015 114.566 114.554 -0.005 0.000 3.040 54 T HA 0.050 4.399 4.350 -0.002 0.000 0.252 54 T C 0.917 175.616 174.700 -0.002 0.000 1.064 54 T CA -0.095 62.004 62.100 -0.002 0.000 1.110 54 T CB -0.075 68.793 68.868 0.000 0.000 0.921 54 T HN 0.497 nan 8.240 nan 0.000 0.480 55 N N 1.355 120.051 118.700 -0.007 0.000 2.721 55 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 55 N C 0.985 176.490 175.510 -0.008 0.000 1.072 55 N CA 1.398 54.442 53.050 -0.010 0.000 0.710 55 N CB -1.578 36.906 38.487 -0.005 0.000 0.993 55 N HN 1.129 nan 8.380 nan 0.000 0.547 56 G N -3.283 105.512 108.800 -0.009 0.000 2.176 56 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.253 56 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.253 56 G C -0.092 174.820 174.900 0.020 0.000 0.979 56 G CA 0.345 45.442 45.100 -0.004 0.000 0.641 56 G HN 0.781 nan 8.290 nan 0.000 0.530 57 V N 1.949 121.875 119.914 0.019 0.000 2.656 57 V HA 0.798 4.917 4.120 -0.002 0.000 0.307 57 V C 0.490 176.599 176.094 0.025 0.000 1.051 57 V CA -0.406 61.911 62.300 0.029 0.000 0.893 57 V CB 1.862 33.699 31.823 0.023 0.000 0.999 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 I N 0.907 121.496 120.570 0.032 0.000 3.108 58 I HA 0.882 5.051 4.170 -0.002 0.000 0.312 58 I C 0.244 176.376 176.117 0.025 0.000 1.095 58 I CA -0.601 60.715 61.300 0.026 0.000 1.000 58 I CB 2.532 40.549 38.000 0.028 0.000 1.229 58 I HN 0.657 nan 8.210 nan 0.000 0.454 59 T N -0.922 113.644 114.554 0.020 0.000 2.881 59 T HA 0.304 4.653 4.350 -0.002 0.000 0.278 59 T C 0.793 175.507 174.700 0.022 0.000 0.982 59 T CA -0.477 61.633 62.100 0.018 0.000 0.989 59 T CB 1.753 70.629 68.868 0.012 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.131 120.542 120.400 0.018 0.000 2.032 60 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 60 K C 1.574 178.190 176.600 0.027 0.000 1.048 60 K CA 1.983 58.282 56.287 0.020 0.000 0.927 60 K CB -0.411 32.096 32.500 0.011 0.000 0.712 60 K HN 0.619 nan 8.250 nan 0.000 0.441 61 D N 0.767 121.179 120.400 0.021 0.000 2.116 61 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 61 D C 1.742 178.061 176.300 0.031 0.000 0.998 61 D CA 1.413 55.426 54.000 0.022 0.000 0.836 61 D CB -0.118 40.689 40.800 0.012 0.000 0.951 61 D HN 0.399 nan 8.370 nan 0.000 0.449 62 E N 0.187 120.403 120.200 0.025 0.000 2.106 62 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 62 E C 2.096 178.718 176.600 0.036 0.000 0.984 62 E CA 0.887 57.300 56.400 0.022 0.000 0.806 62 E CB -0.037 29.671 29.700 0.012 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.435 124.285 122.820 0.051 0.000 1.902 63 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 63 A C 1.903 179.568 177.584 0.136 0.000 1.181 63 A CA 1.378 53.462 52.037 0.077 0.000 0.623 63 A CB -0.334 18.703 19.000 0.063 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.627 119.652 120.200 0.132 0.000 2.152 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 64 E C 2.035 178.756 176.600 0.202 0.000 0.983 64 E CA 1.040 57.565 56.400 0.208 0.000 0.818 64 E CB -0.070 29.709 29.700 0.132 0.000 0.758 64 E HN 0.647 nan 8.360 nan 0.000 0.467 65 K N 1.081 121.551 120.400 0.116 0.000 2.025 65 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 65 K C 2.132 178.792 176.600 0.101 0.000 1.049 65 K CA 0.769 57.106 56.287 0.083 0.000 0.933 65 K CB 0.005 32.527 32.500 0.037 0.000 0.714 65 K HN 0.068 nan 8.250 nan 0.000 0.438 66 L N 0.260 121.534 121.223 0.084 0.000 2.042 66 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 66 L C 2.403 179.430 176.870 0.262 0.000 1.076 66 L CA 1.400 56.268 54.840 0.048 0.000 0.749 66 L CB -0.493 41.485 42.059 -0.135 0.000 0.893 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.018 121.073 119.950 0.174 0.000 2.069 67 F HA -0.299 4.227 4.527 -0.001 0.000 0.298 67 F C 2.542 178.542 175.800 0.332 0.000 1.113 67 F CA 1.412 59.587 58.000 0.292 0.000 1.214 67 F CB -0.069 39.085 39.000 0.256 0.000 0.978 67 F HN 0.161 nan 8.300 nan 0.000 0.474 68 N N 0.596 119.427 118.700 0.218 0.000 2.094 68 N HA -0.239 4.500 4.740 -0.002 0.000 0.191 68 N C 1.701 177.285 175.510 0.124 0.000 1.023 68 N CA 1.749 54.893 53.050 0.157 0.000 0.857 68 N CB -0.619 37.923 38.487 0.091 0.000 1.013 68 N HN 0.541 nan 8.380 nan 0.000 0.426 69 Q N 0.159 120.033 119.800 0.123 0.000 2.119 69 Q HA -0.094 4.245 4.340 -0.002 0.000 0.201 69 Q C 1.064 177.129 176.000 0.108 0.000 0.972 69 Q CA 1.046 56.907 55.803 0.095 0.000 0.847 69 Q CB 0.050 28.836 28.738 0.079 0.000 0.903 69 Q HN 0.335 nan 8.270 nan 0.000 0.433 70 D N -0.291 120.218 120.400 0.181 0.000 2.149 70 D HA -0.100 4.539 4.640 -0.002 0.000 0.201 70 D C 1.945 178.358 176.300 0.188 0.000 0.972 70 D CA 0.743 54.851 54.000 0.180 0.000 0.835 70 D CB -0.059 40.913 40.800 0.287 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 1.020 121.016 119.914 0.137 0.000 2.295 71 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 71 V C 2.092 178.163 176.094 -0.038 0.000 1.049 71 V CA 1.781 64.045 62.300 -0.061 0.000 1.024 71 V CB -0.454 31.013 31.823 -0.592 0.000 0.648 71 V HN 0.068 nan 8.190 nan 0.000 0.447 72 D N 0.181 120.582 120.400 0.003 0.000 2.106 72 D HA -0.185 4.454 4.640 -0.002 0.000 0.191 72 D C 2.161 178.461 176.300 -0.001 0.000 0.997 72 D CA 1.760 55.767 54.000 0.013 0.000 0.834 72 D CB -0.254 40.570 40.800 0.039 0.000 0.956 72 D HN 0.369 nan 8.370 nan 0.000 0.448 73 A N 0.401 123.227 122.820 0.010 0.000 1.908 73 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 73 A C 2.334 179.903 177.584 -0.025 0.000 1.181 73 A CA 2.488 54.520 52.037 -0.008 0.000 0.627 73 A CB -1.088 17.908 19.000 -0.006 0.000 0.818 73 A HN 0.315 nan 8.150 nan 0.000 0.445 74 A N -0.548 122.270 122.820 -0.004 0.000 1.883 74 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 74 A C 2.249 179.801 177.584 -0.055 0.000 1.186 74 A CA 1.943 53.978 52.037 -0.003 0.000 0.624 74 A CB -1.087 17.970 19.000 0.096 0.000 0.822 74 A HN 0.442 nan 8.150 nan 0.000 0.444 75 V N 0.001 119.872 119.914 -0.071 0.000 2.287 75 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 75 V C 2.651 178.645 176.094 -0.168 0.000 1.053 75 V CA 2.349 64.560 62.300 -0.148 0.000 1.027 75 V CB -0.833 30.929 31.823 -0.101 0.000 0.646 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N -0.060 120.381 120.500 -0.097 0.000 2.115 76 R HA -0.071 4.268 4.340 -0.002 0.000 0.230 76 R C 2.433 178.682 176.300 -0.086 0.000 1.111 76 R CA 1.256 57.306 56.100 -0.083 0.000 0.976 76 R CB -0.669 29.603 30.300 -0.047 0.000 0.870 76 R HN 0.607 nan 8.270 nan 0.000 0.445 77 G N 1.086 109.838 108.800 -0.080 0.000 2.408 77 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 77 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 77 G C 1.432 176.279 174.900 -0.088 0.000 1.150 77 G CA 0.341 45.398 45.100 -0.071 0.000 0.776 77 G HN 0.134 nan 8.290 nan 0.000 0.542 78 I N 0.505 120.996 120.570 -0.131 0.000 2.127 78 I HA -0.182 3.987 4.170 -0.002 0.000 0.241 78 I C 2.596 178.610 176.117 -0.170 0.000 1.075 78 I CA 1.001 62.200 61.300 -0.169 0.000 1.334 78 I CB -0.160 37.655 38.000 -0.308 0.000 1.040 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N -0.234 120.867 121.223 -0.203 0.000 2.291 79 L HA -0.091 4.248 4.340 -0.002 0.000 0.214 79 L C 2.405 179.232 176.870 -0.073 0.000 1.120 79 L CA 0.850 55.604 54.840 -0.143 0.000 0.799 79 L CB -0.476 41.497 42.059 -0.143 0.000 0.925 79 L HN 0.161 nan 8.230 nan 0.000 0.446 80 R N -0.350 120.110 120.500 -0.065 0.000 2.276 80 R HA 0.043 4.382 4.340 -0.002 0.000 0.196 80 R C 0.647 176.928 176.300 -0.031 0.000 0.961 80 R CA -0.052 56.024 56.100 -0.040 0.000 1.024 80 R CB 0.004 30.282 30.300 -0.037 0.000 0.940 80 R HN 0.230 nan 8.270 nan 0.000 0.480 81 N N 0.471 119.149 118.700 -0.036 0.000 2.426 81 N HA 0.099 4.838 4.740 -0.002 0.000 0.275 81 N C 0.340 175.844 175.510 -0.010 0.000 1.019 81 N CA 0.060 53.096 53.050 -0.022 0.000 0.941 81 N CB 1.785 40.258 38.487 -0.024 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 4.220 127.037 122.820 -0.004 0.000 2.019 82 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 82 A C 1.800 179.389 177.584 0.009 0.000 1.164 82 A CA 1.418 53.457 52.037 0.003 0.000 0.644 82 A CB 0.014 19.015 19.000 0.002 0.000 0.805 82 A HN 0.704 nan 8.150 nan 0.000 0.449 83 K N -0.502 119.904 120.400 0.010 0.000 2.166 83 K HA 0.253 4.572 4.320 -0.002 0.000 0.201 83 K C 1.637 178.252 176.600 0.025 0.000 1.052 83 K CA 0.674 56.971 56.287 0.017 0.000 0.969 83 K CB -0.169 32.341 32.500 0.018 0.000 0.761 83 K HN 0.449 nan 8.250 nan 0.000 0.459 84 L N 0.418 121.654 121.223 0.022 0.000 2.168 84 L HA 0.042 4.381 4.340 -0.002 0.000 0.203 84 L C 2.380 179.288 176.870 0.063 0.000 1.078 84 L CA 0.756 55.618 54.840 0.036 0.000 0.780 84 L CB -0.286 41.779 42.059 0.009 0.000 0.939 84 L HN 0.099 nan 8.230 nan 0.000 0.451 85 K N 0.868 121.288 120.400 0.033 0.000 2.020 85 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 85 K C -0.591 176.072 176.600 0.105 0.000 1.050 85 K CA 1.810 58.127 56.287 0.051 0.000 0.929 85 K CB -0.783 31.726 32.500 0.016 0.000 0.714 85 K HN 0.144 nan 8.250 nan 0.000 0.443 86 P HA -0.103 nan 4.420 nan 0.000 0.220 86 P C 1.272 178.625 177.300 0.088 0.000 1.148 86 P CA 0.849 63.991 63.100 0.071 0.000 0.803 86 P CB 0.091 31.816 31.700 0.042 0.000 0.782 87 V N -1.324 118.650 119.914 0.099 0.000 2.323 87 V HA -0.249 3.870 4.120 -0.002 0.000 0.244 87 V C 2.330 178.521 176.094 0.161 0.000 1.041 87 V CA 1.576 63.939 62.300 0.105 0.000 1.025 87 V CB -1.414 30.459 31.823 0.084 0.000 0.656 87 V HN 0.024 nan 8.190 nan 0.000 0.451 88 Y N 1.454 121.787 120.300 0.055 0.000 2.128 88 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 88 Y C 2.446 178.380 175.900 0.058 0.000 1.154 88 Y CA 2.180 60.318 58.100 0.063 0.000 1.149 88 Y CB -0.238 38.248 38.460 0.044 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.721 119.812 120.400 0.222 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 89 D C 2.390 178.714 176.300 0.041 0.000 0.986 89 D CA 1.595 55.666 54.000 0.117 0.000 0.847 89 D CB -0.435 40.438 40.800 0.122 0.000 0.942 89 D HN 0.494 nan 8.370 nan 0.000 0.467 90 S N -0.559 115.173 115.700 0.053 0.000 2.461 90 S HA -0.015 4.454 4.470 -0.002 0.000 0.228 90 S C 1.054 175.691 174.600 0.061 0.000 1.005 90 S CA -0.027 58.203 58.200 0.050 0.000 0.942 90 S CB -0.185 63.048 63.200 0.054 0.000 0.776 90 S HN 0.105 nan 8.310 nan 0.000 0.514 91 L N 3.211 124.453 121.223 0.032 0.000 2.399 91 L HA 0.339 4.678 4.340 -0.002 0.000 0.266 91 L C 0.664 177.500 176.870 -0.056 0.000 1.114 91 L CA -0.871 53.993 54.840 0.039 0.000 0.804 91 L CB 0.495 42.563 42.059 0.015 0.000 1.146 91 L HN 0.403 nan 8.230 nan 0.000 0.451 92 D N 1.457 121.830 120.400 -0.046 0.000 2.384 92 D HA 0.044 4.683 4.640 -0.002 0.000 0.244 92 D C 0.759 176.961 176.300 -0.163 0.000 1.251 92 D CA -0.088 53.854 54.000 -0.096 0.000 0.961 92 D CB 1.282 42.020 40.800 -0.103 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.499 123.234 122.820 -0.142 0.000 1.930 93 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 93 A C 2.390 179.871 177.584 -0.171 0.000 1.175 93 A CA 1.243 53.204 52.037 -0.128 0.000 0.627 93 A CB -0.791 18.182 19.000 -0.045 0.000 0.815 93 A HN 0.432 nan 8.150 nan 0.000 0.443 94 V N 0.093 119.838 119.914 -0.282 0.000 2.307 94 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 94 V C 2.587 178.353 176.094 -0.547 0.000 1.045 94 V CA 2.118 64.078 62.300 -0.568 0.000 1.024 94 V CB -0.814 30.518 31.823 -0.819 0.000 0.651 94 V HN 0.513 nan 8.190 nan 0.000 0.449 95 R N -0.269 119.980 120.500 -0.417 0.000 2.115 95 R HA -0.076 4.263 4.340 -0.002 0.000 0.230 95 R C 2.509 178.685 176.300 -0.206 0.000 1.111 95 R CA 0.998 56.896 56.100 -0.338 0.000 0.976 95 R CB -0.343 29.853 30.300 -0.174 0.000 0.870 95 R HN 0.483 nan 8.270 nan 0.000 0.445 96 R N 0.593 120.969 120.500 -0.206 0.000 2.096 96 R HA -0.150 4.189 4.340 -0.002 0.000 0.240 96 R C 2.362 178.630 176.300 -0.053 0.000 1.139 96 R CA 1.633 57.606 56.100 -0.212 0.000 0.952 96 R CB -0.459 29.558 30.300 -0.472 0.000 0.854 96 R HN 0.211 nan 8.270 nan 0.000 0.436 97 A N 1.139 123.895 122.820 -0.106 0.000 1.908 97 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 97 A C 2.373 179.877 177.584 -0.133 0.000 1.181 97 A CA 1.809 53.818 52.037 -0.047 0.000 0.627 97 A CB -0.663 18.398 19.000 0.100 0.000 0.818 97 A HN 0.437 nan 8.150 nan 0.000 0.445 98 A N -0.740 121.869 122.820 -0.351 0.000 1.902 98 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 98 A C 2.125 179.535 177.584 -0.290 0.000 1.181 98 A CA 1.742 53.436 52.037 -0.572 0.000 0.623 98 A CB -0.562 17.537 19.000 -1.501 0.000 0.818 98 A HN 0.607 nan 8.150 nan 0.000 0.443 99 L N -0.007 121.207 121.223 -0.015 0.000 2.056 99 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 99 L C 2.237 179.185 176.870 0.131 0.000 1.078 99 L CA 1.588 56.589 54.840 0.267 0.000 0.749 99 L CB -0.405 41.876 42.059 0.370 0.000 0.901 99 L HN 0.449 nan 8.230 nan 0.000 0.433 100 I N -0.440 120.198 120.570 0.113 0.000 2.226 100 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 100 I C 2.376 178.534 176.117 0.069 0.000 1.100 100 I CA 1.386 62.734 61.300 0.080 0.000 1.374 100 I CB -0.664 37.369 38.000 0.055 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.523 120.238 118.700 0.027 0.000 2.069 101 N HA -0.208 4.531 4.740 -0.002 0.000 0.191 101 N C 1.961 177.537 175.510 0.110 0.000 1.031 101 N CA 1.866 54.945 53.050 0.049 0.000 0.852 101 N CB -0.126 38.382 38.487 0.035 0.000 1.018 101 N HN 0.289 nan 8.380 nan 0.000 0.423 102 M N -0.037 119.580 119.600 0.029 0.000 2.117 102 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 102 M C 2.239 178.486 176.300 -0.089 0.000 1.065 102 M CA 1.122 56.345 55.300 -0.128 0.000 1.114 102 M CB -0.207 32.200 32.600 -0.321 0.000 1.361 102 M HN -0.039 nan 8.290 nan 0.000 0.408 103 V N -0.182 119.724 119.914 -0.014 0.000 2.358 103 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 103 V C 2.116 178.245 176.094 0.058 0.000 1.047 103 V CA 1.724 64.022 62.300 -0.004 0.000 1.035 103 V CB -0.769 31.054 31.823 0.000 0.000 0.658 103 V HN 0.346 nan 8.190 nan 0.000 0.452 104 F N 0.793 120.729 119.950 -0.023 0.000 2.091 104 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 104 F C 2.603 178.421 175.800 0.030 0.000 1.103 104 F CA 2.507 60.515 58.000 0.013 0.000 1.228 104 F CB -0.208 38.817 39.000 0.042 0.000 0.984 104 F HN 0.145 nan 8.300 nan 0.000 0.477 105 Q N -0.075 119.905 119.800 0.300 0.000 2.083 105 Q HA -0.168 4.171 4.340 -0.002 0.000 0.198 105 Q C 1.897 177.950 176.000 0.087 0.000 0.969 105 Q CA 1.905 57.851 55.803 0.238 0.000 0.838 105 Q CB -0.066 28.833 28.738 0.268 0.000 0.900 105 Q HN 0.637 nan 8.270 nan 0.000 0.436 106 M N -2.646 116.961 119.600 0.012 0.000 2.300 106 M HA 0.409 4.888 4.480 -0.002 0.000 0.313 106 M C 0.288 176.572 176.300 -0.027 0.000 0.988 106 M CA 0.464 55.761 55.300 -0.005 0.000 1.012 106 M CB 1.614 34.192 32.600 -0.037 0.000 1.586 106 M HN 0.105 nan 8.290 nan 0.000 0.562 107 G N 2.580 111.351 108.800 -0.049 0.000 2.712 107 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.686 107 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.686 107 G C -0.011 174.862 174.900 -0.044 0.000 1.321 107 G CA 0.115 45.183 45.100 -0.055 0.000 0.813 107 G HN 0.727 nan 8.290 nan 0.000 0.599 108 E N -0.555 119.620 120.200 -0.041 0.000 2.110 108 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 108 E C 2.203 178.794 176.600 -0.014 0.000 0.988 108 E CA 2.111 58.491 56.400 -0.032 0.000 0.804 108 E CB -0.354 29.325 29.700 -0.036 0.000 0.745 108 E HN 0.572 nan 8.360 nan 0.000 0.458 109 T N 0.352 114.901 114.554 -0.009 0.000 2.746 109 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 109 T C 1.787 176.509 174.700 0.036 0.000 1.039 109 T CA 1.277 63.382 62.100 0.009 0.000 1.142 109 T CB -0.656 68.214 68.868 0.004 0.000 0.866 109 T HN 0.468 nan 8.240 nan 0.000 0.444 110 G N 1.276 110.099 108.800 0.038 0.000 2.459 110 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 110 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 110 G C 1.706 176.698 174.900 0.154 0.000 1.183 110 G CA 1.032 46.188 45.100 0.093 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.705 121.631 119.914 0.019 0.000 2.343 111 V HA -0.111 4.008 4.120 -0.002 0.000 0.247 111 V C 3.325 179.478 176.094 0.099 0.000 1.051 111 V CA 1.861 64.125 62.300 -0.060 0.000 1.036 111 V CB -0.981 30.735 31.823 -0.178 0.000 0.654 111 V HN 0.471 nan 8.190 nan 0.000 0.451 112 A N 0.797 123.657 122.820 0.068 0.000 2.076 112 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 112 A C 2.268 179.913 177.584 0.102 0.000 1.160 112 A CA 1.689 53.767 52.037 0.068 0.000 0.653 112 A CB -1.022 17.999 19.000 0.034 0.000 0.801 112 A HN 0.578 nan 8.150 nan 0.000 0.455 113 G N -2.029 106.859 108.800 0.147 0.000 2.625 113 G HA2 0.035 3.994 3.960 -0.002 0.000 0.214 113 G HA3 0.035 3.994 3.960 -0.002 0.000 0.214 113 G C 0.521 175.464 174.900 0.071 0.000 1.132 113 G CA 0.084 45.243 45.100 0.099 0.000 0.782 113 G HN 0.472 nan 8.290 nan 0.000 0.538 114 F N 1.698 121.630 119.950 -0.031 0.000 2.894 114 F HA 0.194 4.719 4.527 -0.003 0.000 0.310 114 F C 1.962 177.741 175.800 -0.034 0.000 1.204 114 F CA -0.524 57.457 58.000 -0.031 0.000 1.290 114 F CB 0.166 39.132 39.000 -0.056 0.000 1.317 114 F HN -0.048 nan 8.300 nan 0.000 0.545 115 T N -0.575 114.016 114.554 0.063 0.000 2.624 115 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 115 T C 1.977 176.688 174.700 0.019 0.000 1.041 115 T CA 1.715 63.833 62.100 0.031 0.000 1.159 115 T CB -0.098 68.771 68.868 0.002 0.000 0.863 115 T HN 0.360 nan 8.240 nan 0.000 0.434 116 N N 0.946 119.649 118.700 0.005 0.000 2.142 116 N HA -0.016 4.723 4.740 -0.002 0.000 0.186 116 N C 2.255 177.769 175.510 0.006 0.000 1.023 116 N CA 1.077 54.125 53.050 -0.004 0.000 0.852 116 N CB -0.595 37.882 38.487 -0.016 0.000 0.998 116 N HN 0.286 nan 8.380 nan 0.000 0.424 117 S N 1.506 117.233 115.700 0.045 0.000 2.370 117 S HA -0.006 4.463 4.470 -0.002 0.000 0.226 117 S C 2.168 176.752 174.600 -0.027 0.000 1.033 117 S CA 0.701 58.925 58.200 0.039 0.000 1.011 117 S CB -0.328 62.959 63.200 0.145 0.000 0.852 117 S HN 0.243 nan 8.310 nan 0.000 0.457 118 L N 0.908 122.130 121.223 -0.001 0.000 2.046 118 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 118 L C 2.773 179.622 176.870 -0.034 0.000 1.077 118 L CA 1.370 56.193 54.840 -0.028 0.000 0.747 118 L CB -0.462 41.604 42.059 0.011 0.000 0.896 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N 0.256 120.740 120.500 -0.027 0.000 2.081 119 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 119 R C 2.348 178.604 176.300 -0.072 0.000 1.131 119 R CA 1.545 57.620 56.100 -0.040 0.000 0.960 119 R CB -0.137 30.143 30.300 -0.033 0.000 0.856 119 R HN 0.271 nan 8.270 nan 0.000 0.436 120 M N 0.314 119.869 119.600 -0.076 0.000 2.159 120 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 120 M C 2.172 178.368 176.300 -0.173 0.000 1.063 120 M CA 1.470 56.700 55.300 -0.115 0.000 1.110 120 M CB -0.146 32.406 32.600 -0.079 0.000 1.374 120 M HN 0.189 nan 8.290 nan 0.000 0.411 121 L N -0.386 120.765 121.223 -0.120 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 121 L C 2.640 179.444 176.870 -0.111 0.000 1.073 121 L CA 1.461 56.258 54.840 -0.072 0.000 0.745 121 L CB -0.693 41.325 42.059 -0.068 0.000 0.894 121 L HN 0.370 nan 8.230 nan 0.000 0.432 122 Q N -0.050 119.703 119.800 -0.077 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 122 Q C 2.054 177.972 176.000 -0.136 0.000 0.981 122 Q CA 1.597 57.363 55.803 -0.063 0.000 0.856 122 Q CB 0.078 28.794 28.738 -0.036 0.000 0.902 122 Q HN 0.534 nan 8.270 nan 0.000 0.425 123 Q N -0.271 119.411 119.800 -0.196 0.000 2.451 123 Q HA 0.003 4.342 4.340 -0.002 0.000 0.206 123 Q C -0.382 175.381 176.000 -0.395 0.000 0.947 123 Q CA 0.327 55.994 55.803 -0.227 0.000 0.937 123 Q CB 0.430 29.059 28.738 -0.182 0.000 1.025 123 Q HN 0.214 nan 8.270 nan 0.000 0.511 124 K N 0.235 120.224 120.400 -0.685 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.273 124 K C -0.636 175.156 176.600 -1.347 0.000 1.123 124 K CA 0.482 55.877 56.287 -1.487 0.000 0.800 124 K CB -1.398 30.556 32.500 -0.910 0.000 1.238 124 K HN 0.224 nan 8.250 nan 0.000 0.492 125 R N 0.377 120.407 120.500 -0.783 0.000 3.235 125 R HA 0.105 4.444 4.340 -0.002 0.000 0.232 125 R C 0.709 176.865 176.300 -0.241 0.000 1.475 125 R CA -0.267 55.581 56.100 -0.421 0.000 1.405 125 R CB -0.196 29.964 30.300 -0.233 0.000 1.266 125 R HN 0.288 nan 8.270 nan 0.000 0.650 126 W N 0.521 121.823 121.300 0.003 0.000 2.355 126 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 126 W C 1.297 177.830 176.519 0.023 0.000 1.206 126 W CA 0.280 57.636 57.345 0.018 0.000 1.284 126 W CB 0.048 29.528 29.460 0.034 0.000 1.145 126 W HN 0.377 nan 8.180 nan 0.000 0.502 127 D N 0.368 120.901 120.400 0.221 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 127 D C 1.745 178.096 176.300 0.085 0.000 0.987 127 D CA 1.500 55.581 54.000 0.135 0.000 0.829 127 D CB -0.429 40.427 40.800 0.093 0.000 0.961 127 D HN 0.249 nan 8.370 nan 0.000 0.460 128 E N 0.540 120.768 120.200 0.048 0.000 2.106 128 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 128 E C 2.072 178.691 176.600 0.031 0.000 0.984 128 E CA 1.049 57.461 56.400 0.020 0.000 0.806 128 E CB -0.106 29.585 29.700 -0.015 0.000 0.750 128 E HN 0.205 nan 8.360 nan 0.000 0.458 129 A N 1.393 124.240 122.820 0.045 0.000 1.902 129 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 129 A C 2.398 180.035 177.584 0.089 0.000 1.181 129 A CA 1.791 53.856 52.037 0.048 0.000 0.623 129 A CB -0.848 18.180 19.000 0.047 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 A N -0.604 122.293 122.820 0.130 0.000 1.902 130 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 130 A C 2.251 179.882 177.584 0.078 0.000 1.181 130 A CA 1.842 53.965 52.037 0.145 0.000 0.623 130 A CB -0.990 18.100 19.000 0.151 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 V N 1.143 121.083 119.914 0.043 0.000 2.295 131 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 131 V C 2.541 178.632 176.094 -0.006 0.000 1.049 131 V CA 2.227 64.524 62.300 -0.005 0.000 1.024 131 V CB -0.910 30.912 31.823 -0.003 0.000 0.648 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.127 118.844 118.700 0.028 0.000 2.142 132 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 132 N C 1.904 177.481 175.510 0.112 0.000 1.023 132 N CA 1.371 54.446 53.050 0.041 0.000 0.852 132 N CB -0.089 38.420 38.487 0.037 0.000 0.998 132 N HN 0.430 nan 8.380 nan 0.000 0.424 133 L N 0.876 122.211 121.223 0.187 0.000 2.127 133 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 133 L C 2.499 179.600 176.870 0.384 0.000 1.089 133 L CA 1.295 56.375 54.840 0.401 0.000 0.757 133 L CB -0.386 41.942 42.059 0.447 0.000 0.899 133 L HN 0.185 nan 8.230 nan 0.000 0.434 134 A N -0.539 122.311 122.820 0.050 0.000 2.066 134 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 134 A C 1.282 178.724 177.584 -0.238 0.000 1.157 134 A CA 0.716 52.519 52.037 -0.389 0.000 0.670 134 A CB -0.223 18.309 19.000 -0.781 0.000 0.804 134 A HN 0.271 nan 8.150 nan 0.000 0.453 135 K N 1.879 122.252 120.400 -0.045 0.000 2.307 135 K HA 0.251 4.570 4.320 -0.002 0.000 0.240 135 K C -0.676 175.963 176.600 0.064 0.000 1.214 135 K CA 0.235 56.519 56.287 -0.005 0.000 1.149 135 K CB -0.175 32.313 32.500 -0.020 0.000 1.668 135 K HN 0.485 nan 8.250 nan 0.000 0.314 136 S N -0.847 114.951 115.700 0.163 0.000 2.547 136 S HA 0.266 4.735 4.470 -0.002 0.000 0.270 136 S C 0.542 175.309 174.600 0.278 0.000 1.150 136 S CA -1.162 57.175 58.200 0.229 0.000 0.850 136 S CB 2.081 65.572 63.200 0.485 0.000 1.118 136 S HN 0.509 nan 8.310 nan 0.000 0.461 137 R N 0.107 120.746 120.500 0.232 0.000 2.091 137 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 137 R C 1.849 178.337 176.300 0.312 0.000 1.136 137 R CA 2.219 58.452 56.100 0.221 0.000 0.959 137 R CB -0.510 29.894 30.300 0.173 0.000 0.856 137 R HN 0.812 nan 8.270 nan 0.000 0.437 138 W N 0.703 122.141 121.300 0.230 0.000 2.302 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.320 138 W C 1.917 178.563 176.519 0.212 0.000 1.241 138 W CA 2.122 59.610 57.345 0.238 0.000 1.264 138 W CB -0.997 28.666 29.460 0.338 0.000 1.154 138 W HN 0.237 nan 8.180 nan 0.000 0.483 139 Y N 1.406 121.700 120.300 -0.010 0.000 2.200 139 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 139 Y C 2.150 177.965 175.900 -0.142 0.000 1.137 139 Y CA 2.685 60.616 58.100 -0.282 0.000 1.163 139 Y CB -0.899 37.493 38.460 -0.113 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 N N -0.654 118.110 118.700 0.106 0.000 2.270 140 N HA -0.152 4.587 4.740 -0.002 0.000 0.181 140 N C 1.625 177.103 175.510 -0.053 0.000 1.016 140 N CA 1.192 54.260 53.050 0.029 0.000 0.870 140 N CB -0.030 38.524 38.487 0.112 0.000 0.979 140 N HN 0.358 nan 8.380 nan 0.000 0.431 141 Q N -0.406 119.382 119.800 -0.020 0.000 2.163 141 Q HA 0.050 4.389 4.340 -0.002 0.000 0.198 141 Q C 0.511 176.463 176.000 -0.080 0.000 0.954 141 Q CA 1.078 56.868 55.803 -0.022 0.000 0.851 141 Q CB -0.016 28.749 28.738 0.046 0.000 0.928 141 Q HN 0.420 nan 8.270 nan 0.000 0.459 142 T N -1.605 112.858 114.554 -0.152 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.002 0.000 0.297 142 T C -2.302 172.168 174.700 -0.384 0.000 1.640 142 T CA -1.599 60.385 62.100 -0.192 0.000 1.631 142 T CB 1.229 70.047 68.868 -0.082 0.000 0.928 142 T HN -0.103 nan 8.240 nan 0.000 0.688 143 P HA -0.073 nan 4.420 nan 0.000 0.217 143 P C 1.196 178.209 177.300 -0.478 0.000 1.150 143 P CA 1.036 63.715 63.100 -0.702 0.000 0.832 143 P CB 0.218 31.545 31.700 -0.622 0.000 0.787 144 N N -0.265 118.262 118.700 -0.288 0.000 2.106 144 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 144 N C 1.975 177.378 175.510 -0.178 0.000 1.029 144 N CA 0.872 53.802 53.050 -0.199 0.000 0.848 144 N CB -0.812 37.591 38.487 -0.139 0.000 1.007 144 N HN 0.116 nan 8.380 nan 0.000 0.423 145 R N 0.868 121.276 120.500 -0.153 0.000 2.073 145 R HA -0.009 4.330 4.340 -0.002 0.000 0.234 145 R C 1.913 178.155 176.300 -0.095 0.000 1.134 145 R CA 1.398 57.458 56.100 -0.066 0.000 0.952 145 R CB -0.303 30.012 30.300 0.024 0.000 0.850 145 R HN 0.193 nan 8.270 nan 0.000 0.433 146 A N 1.467 124.070 122.820 -0.361 0.000 1.902 146 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 146 A C 2.063 179.506 177.584 -0.236 0.000 1.181 146 A CA 1.631 53.253 52.037 -0.691 0.000 0.623 146 A CB -0.369 17.788 19.000 -1.404 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.443 147 K N -0.639 119.661 120.400 -0.167 0.000 2.074 147 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 147 K C 2.306 178.906 176.600 0.001 0.000 1.048 147 K CA 1.638 57.923 56.287 -0.004 0.000 0.926 147 K CB -0.223 32.256 32.500 -0.036 0.000 0.713 147 K HN 0.407 nan 8.250 nan 0.000 0.444 148 R N 0.413 120.874 120.500 -0.065 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 148 R C 2.334 178.689 176.300 0.092 0.000 1.131 148 R CA 1.177 57.202 56.100 -0.125 0.000 0.960 148 R CB -0.306 29.741 30.300 -0.422 0.000 0.856 148 R HN 0.027 nan 8.270 nan 0.000 0.436 149 V N 1.219 121.253 119.914 0.200 0.000 2.323 149 V HA -0.206 3.913 4.120 -0.002 0.000 0.244 149 V C 2.248 178.486 176.094 0.239 0.000 1.041 149 V CA 1.582 64.037 62.300 0.258 0.000 1.025 149 V CB -0.347 31.754 31.823 0.465 0.000 0.656 149 V HN 0.244 nan 8.190 nan 0.000 0.451 150 I N 0.212 120.992 120.570 0.349 0.000 2.208 150 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 150 I C 2.555 178.816 176.117 0.240 0.000 1.097 150 I CA 1.928 63.460 61.300 0.387 0.000 1.363 150 I CB -0.669 37.520 38.000 0.314 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.048 114.586 114.554 0.132 0.000 2.759 151 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 151 T C 1.864 176.571 174.700 0.012 0.000 1.042 151 T CA 1.997 64.136 62.100 0.066 0.000 1.140 151 T CB -0.341 68.545 68.868 0.031 0.000 0.864 151 T HN 0.408 nan 8.240 nan 0.000 0.455 152 T N 1.279 115.824 114.554 -0.015 0.000 2.777 152 T HA 0.044 4.393 4.350 -0.002 0.000 0.266 152 T C 1.594 176.137 174.700 -0.261 0.000 1.040 152 T CA 0.912 62.903 62.100 -0.181 0.000 1.141 152 T CB -0.481 68.256 68.868 -0.218 0.000 0.868 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.984 120.874 119.950 -0.101 0.000 2.186 153 F HA 0.030 4.556 4.527 -0.001 0.000 0.299 153 F C 2.793 178.456 175.800 -0.229 0.000 1.090 153 F CA 0.674 58.584 58.000 -0.150 0.000 1.307 153 F CB -0.071 38.957 39.000 0.047 0.000 1.019 153 F HN -0.048 nan 8.300 nan 0.000 0.489 154 R N 0.167 120.731 120.500 0.106 0.000 2.075 154 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 154 R C 2.130 178.351 176.300 -0.132 0.000 1.126 154 R CA 2.005 58.147 56.100 0.070 0.000 0.963 154 R CB -0.351 30.017 30.300 0.112 0.000 0.858 154 R HN 0.350 nan 8.270 nan 0.000 0.435 155 T N -4.663 109.782 114.554 -0.182 0.000 3.015 155 T HA 0.187 4.536 4.350 -0.002 0.000 0.250 155 T C 1.252 175.758 174.700 -0.323 0.000 1.057 155 T CA 0.507 62.487 62.100 -0.199 0.000 1.066 155 T CB 0.677 69.476 68.868 -0.115 0.000 0.959 155 T HN 0.357 nan 8.240 nan 0.000 0.488 156 G N 2.035 110.580 108.800 -0.425 0.000 2.198 156 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 156 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 156 G C 0.210 174.863 174.900 -0.412 0.000 1.025 156 G CA 0.802 45.621 45.100 -0.469 0.000 0.769 156 G HN 1.259 nan 8.290 nan 0.000 0.507 157 T N -4.819 109.519 114.554 -0.361 0.000 2.888 157 T HA 0.582 4.931 4.350 -0.002 0.000 0.288 157 T C 0.417 174.928 174.700 -0.315 0.000 1.063 157 T CA -0.567 61.353 62.100 -0.301 0.000 1.010 157 T CB 1.310 70.112 68.868 -0.110 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.305 121.604 121.300 -0.003 0.000 3.400 158 W HA 0.234 4.893 4.660 -0.001 0.000 0.347 158 W C 0.845 177.423 176.519 0.097 0.000 1.218 158 W CA -0.576 56.803 57.345 0.057 0.000 1.837 158 W CB 0.029 29.504 29.460 0.026 0.000 1.067 158 W HN 0.726 nan 8.180 nan 0.000 0.701 159 D N 0.830 121.357 120.400 0.210 0.000 2.190 159 D HA -0.209 4.430 4.640 -0.002 0.000 0.200 159 D C 2.204 178.568 176.300 0.107 0.000 0.992 159 D CA 1.630 55.711 54.000 0.135 0.000 0.854 159 D CB -0.530 40.307 40.800 0.062 0.000 0.936 159 D HN 0.195 nan 8.370 nan 0.000 0.462 160 A N -0.686 122.191 122.820 0.095 0.000 2.168 160 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 160 A C 1.240 178.698 177.584 -0.209 0.000 1.152 160 A CA 0.702 52.696 52.037 -0.071 0.000 0.716 160 A CB -0.496 18.418 19.000 -0.143 0.000 0.794 160 A HN 0.280 nan 8.150 nan 0.000 0.465 161 Y N -0.418 119.948 120.300 0.110 0.000 2.444 161 Y HA 0.240 4.789 4.550 -0.002 0.000 0.249 161 Y C 0.955 176.877 175.900 0.037 0.000 1.134 161 Y CA -0.008 58.140 58.100 0.081 0.000 1.261 161 Y CB 0.406 38.935 38.460 0.115 0.000 1.143 161 Y HN 0.124 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.084 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543