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 2ohb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFWSE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 2.544 122.452 119.914 -0.011 0.000 2.686 1 V HA 0.573 4.695 4.120 0.004 0.000 0.306 1 V C -0.735 175.339 176.094 -0.035 0.000 1.065 1 V CA -0.640 61.663 62.300 0.007 0.000 0.894 1 V CB 2.037 33.874 31.823 0.022 0.000 1.004 1 V HN 0.800 nan 8.190 nan 0.000 0.424 2 L N 3.518 124.697 121.223 -0.074 0.000 2.375 2 L HA 0.546 4.888 4.340 0.004 0.000 0.271 2 L C 0.907 177.718 176.870 -0.099 0.000 1.107 2 L CA 0.669 55.345 54.840 -0.274 0.000 0.806 2 L CB 1.651 43.163 42.059 -0.912 0.000 1.146 2 L HN 0.905 nan 8.230 nan 0.000 0.447 3 S N 0.288 115.926 115.700 -0.104 0.000 2.645 3 S HA 0.196 4.668 4.470 0.004 0.000 0.266 3 S C 0.915 175.580 174.600 0.108 0.000 1.258 3 S CA -0.348 57.864 58.200 0.019 0.000 0.990 3 S CB 1.027 64.222 63.200 -0.007 0.000 0.967 3 S HN 0.621 nan 8.310 nan 0.000 0.556 4 E N 1.516 121.818 120.200 0.170 0.000 2.110 4 E HA -0.023 4.329 4.350 0.004 0.000 0.193 4 E C 1.982 178.679 176.600 0.163 0.000 0.988 4 E CA 1.850 58.386 56.400 0.227 0.000 0.804 4 E CB -1.143 28.643 29.700 0.143 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.189 109.036 108.800 0.078 0.000 2.422 5 G HA2 -0.282 3.681 3.960 0.004 0.000 0.218 5 G HA3 -0.282 3.681 3.960 0.004 0.000 0.218 5 G C 1.445 176.358 174.900 0.022 0.000 1.146 5 G CA 0.837 45.962 45.100 0.042 0.000 0.769 5 G HN 0.363 nan 8.290 nan 0.000 0.547 6 E N -0.504 119.674 120.200 -0.037 0.000 2.072 6 E HA -0.104 4.249 4.350 0.004 0.000 0.191 6 E C 2.190 178.729 176.600 -0.102 0.000 0.985 6 E CA 0.618 56.939 56.400 -0.132 0.000 0.801 6 E CB -0.184 29.352 29.700 -0.273 0.000 0.750 6 E HN 0.709 nan 8.360 nan 0.000 0.452 7 W N 1.311 122.622 121.300 0.019 0.000 2.363 7 W HA -0.161 4.502 4.660 0.005 0.000 0.296 7 W C 2.510 179.054 176.519 0.042 0.000 1.212 7 W CA 0.203 57.562 57.345 0.025 0.000 1.260 7 W CB 0.116 29.588 29.460 0.020 0.000 1.131 7 W HN 0.059 nan 8.180 nan 0.000 0.530 8 Q N 0.287 120.241 119.800 0.256 0.000 2.124 8 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 8 Q C 2.208 178.312 176.000 0.173 0.000 0.977 8 Q CA 1.324 57.236 55.803 0.180 0.000 0.850 8 Q CB -0.961 27.842 28.738 0.109 0.000 0.901 8 Q HN 0.453 nan 8.270 nan 0.000 0.429 9 L N -0.334 120.967 121.223 0.129 0.000 2.056 9 L HA -0.152 4.190 4.340 0.004 0.000 0.207 9 L C 2.441 179.430 176.870 0.199 0.000 1.078 9 L CA 0.691 55.611 54.840 0.134 0.000 0.749 9 L CB -0.504 41.586 42.059 0.051 0.000 0.901 9 L HN 0.018 nan 8.230 nan 0.000 0.433 10 V N 0.136 120.159 119.914 0.181 0.000 2.295 10 V HA -0.281 3.841 4.120 0.004 0.000 0.246 10 V C 2.317 178.574 176.094 0.273 0.000 1.049 10 V CA 1.686 64.118 62.300 0.219 0.000 1.024 10 V CB -0.345 31.595 31.823 0.195 0.000 0.648 10 V HN 0.349 nan 8.190 nan 0.000 0.447 11 L N -0.707 120.682 121.223 0.277 0.000 2.217 11 L HA -0.141 4.201 4.340 0.004 0.000 0.211 11 L C 2.517 179.536 176.870 0.248 0.000 1.107 11 L CA 1.386 56.383 54.840 0.261 0.000 0.783 11 L CB -0.720 41.463 42.059 0.207 0.000 0.919 11 L HN 0.464 nan 8.230 nan 0.000 0.442 12 H N -0.386 118.768 119.070 0.139 0.000 2.326 12 H HA -0.155 4.403 4.556 0.004 0.000 0.301 12 H C 2.110 177.472 175.328 0.055 0.000 1.081 12 H CA 1.931 58.032 56.048 0.087 0.000 1.334 12 H CB -0.046 29.760 29.762 0.073 0.000 1.385 12 H HN 0.041 nan 8.280 nan 0.000 0.504 13 V N 0.375 120.295 119.914 0.010 0.000 2.667 13 V HA -0.135 3.987 4.120 0.004 0.000 0.252 13 V C 2.092 178.060 176.094 -0.210 0.000 1.065 13 V CA 1.554 63.762 62.300 -0.153 0.000 1.083 13 V CB -0.587 31.279 31.823 0.073 0.000 0.692 13 V HN 0.693 nan 8.190 nan 0.000 0.468 14 W N 0.484 121.679 121.300 -0.175 0.000 2.402 14 W HA -0.160 4.503 4.660 0.004 0.000 0.286 14 W C 2.260 178.651 176.519 -0.213 0.000 1.221 14 W CA 1.533 58.768 57.345 -0.184 0.000 1.257 14 W CB -0.225 29.190 29.460 -0.075 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.843 123.602 122.820 -0.101 0.000 1.978 15 A HA -0.223 4.099 4.320 0.004 0.000 0.220 15 A C 1.952 179.361 177.584 -0.291 0.000 1.170 15 A CA 1.635 53.581 52.037 -0.152 0.000 0.636 15 A CB -0.556 18.396 19.000 -0.080 0.000 0.810 15 A HN 0.081 nan 8.150 nan 0.000 0.448 16 K N -0.330 119.825 120.400 -0.408 0.000 2.103 16 K HA 0.019 4.342 4.320 0.004 0.000 0.204 16 K C 1.937 178.240 176.600 -0.494 0.000 1.052 16 K CA 1.126 57.165 56.287 -0.413 0.000 0.945 16 K CB -1.047 31.117 32.500 -0.560 0.000 0.722 16 K HN 0.337 nan 8.250 nan 0.000 0.443 17 V N 2.027 121.442 119.914 -0.830 0.000 2.407 17 V HA -0.205 3.918 4.120 0.004 0.000 0.248 17 V C 1.940 177.510 176.094 -0.873 0.000 1.055 17 V CA 1.658 63.219 62.300 -1.230 0.000 1.049 17 V CB -0.460 30.411 31.823 -1.588 0.000 0.662 17 V HN 0.381 nan 8.190 nan 0.000 0.455 18 E N -0.080 119.707 120.200 -0.688 0.000 2.472 18 E HA -0.086 4.266 4.350 0.004 0.000 0.200 18 E C 2.104 178.578 176.600 -0.209 0.000 1.046 18 E CA 0.777 56.939 56.400 -0.396 0.000 0.871 18 E CB -0.164 29.373 29.700 -0.272 0.000 0.806 18 E HN 0.632 nan 8.360 nan 0.000 0.533 19 A N 1.129 123.840 122.820 -0.182 0.000 2.119 19 A HA -0.096 4.227 4.320 0.004 0.000 0.216 19 A C 0.896 178.461 177.584 -0.032 0.000 1.152 19 A CA 0.830 52.820 52.037 -0.079 0.000 0.708 19 A CB 0.363 19.333 19.000 -0.049 0.000 0.805 19 A HN 0.089 nan 8.150 nan 0.000 0.460 20 D N -1.300 119.092 120.400 -0.012 0.000 2.823 20 D HA 0.273 4.916 4.640 0.004 0.000 0.255 20 D C 0.669 177.029 176.300 0.099 0.000 1.257 20 D CA -0.219 53.818 54.000 0.061 0.000 0.803 20 D CB 0.218 41.078 40.800 0.100 0.000 1.384 20 D HN -0.127 nan 8.370 nan 0.000 0.541 21 V N 1.415 121.320 119.914 -0.015 0.000 2.295 21 V HA -0.187 3.936 4.120 0.004 0.000 0.246 21 V C 2.621 178.729 176.094 0.022 0.000 1.049 21 V CA 2.251 64.530 62.300 -0.035 0.000 1.024 21 V CB -0.721 31.077 31.823 -0.040 0.000 0.648 21 V HN 0.551 nan 8.190 nan 0.000 0.447 22 A N 0.584 123.415 122.820 0.018 0.000 1.883 22 A HA -0.118 4.205 4.320 0.004 0.000 0.217 22 A C 2.434 180.017 177.584 -0.001 0.000 1.186 22 A CA 2.084 54.130 52.037 0.014 0.000 0.624 22 A CB -1.301 17.704 19.000 0.009 0.000 0.822 22 A HN 0.534 nan 8.150 nan 0.000 0.444 23 G N -1.518 107.273 108.800 -0.015 0.000 2.418 23 G HA2 -0.241 3.722 3.960 0.004 0.000 0.217 23 G HA3 -0.241 3.722 3.960 0.004 0.000 0.217 23 G C 1.524 176.347 174.900 -0.129 0.000 1.158 23 G CA 1.050 46.099 45.100 -0.085 0.000 0.771 23 G HN 0.711 nan 8.290 nan 0.000 0.545 24 H N 0.525 119.533 119.070 -0.103 0.000 2.389 24 H HA -0.055 4.503 4.556 0.004 0.000 0.299 24 H C 2.922 178.189 175.328 -0.101 0.000 1.081 24 H CA 1.120 57.094 56.048 -0.123 0.000 1.345 24 H CB -0.354 29.301 29.762 -0.178 0.000 1.393 24 H HN 0.399 nan 8.280 nan 0.000 0.520 25 G N 0.484 109.316 108.800 0.052 0.000 2.418 25 G HA2 -0.290 3.673 3.960 0.004 0.000 0.217 25 G HA3 -0.290 3.673 3.960 0.004 0.000 0.217 25 G C 1.663 176.560 174.900 -0.004 0.000 1.158 25 G CA 0.664 45.788 45.100 0.039 0.000 0.771 25 G HN 0.375 nan 8.290 nan 0.000 0.545 26 Q N -0.095 119.686 119.800 -0.032 0.000 2.020 26 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 26 Q C 2.215 178.164 176.000 -0.085 0.000 0.982 26 Q CA 1.636 57.402 55.803 -0.061 0.000 0.838 26 Q CB -0.060 28.640 28.738 -0.063 0.000 0.899 26 Q HN 0.330 nan 8.270 nan 0.000 0.423 27 D N 0.216 120.556 120.400 -0.100 0.000 2.104 27 D HA -0.181 4.461 4.640 0.004 0.000 0.194 27 D C 1.841 178.073 176.300 -0.113 0.000 0.994 27 D CA 1.177 55.111 54.000 -0.110 0.000 0.830 27 D CB -0.206 40.507 40.800 -0.145 0.000 0.959 27 D HN 0.338 nan 8.370 nan 0.000 0.452 28 I N 0.343 120.838 120.570 -0.125 0.000 2.202 28 I HA -0.219 3.953 4.170 0.004 0.000 0.242 28 I C 2.437 178.422 176.117 -0.221 0.000 1.091 28 I CA 0.635 61.815 61.300 -0.199 0.000 1.368 28 I CB -0.129 37.705 38.000 -0.277 0.000 1.058 28 I HN -0.019 nan 8.210 nan 0.000 0.410 29 L N 0.309 121.432 121.223 -0.165 0.000 2.046 29 L HA -0.210 4.133 4.340 0.004 0.000 0.208 29 L C 2.515 179.067 176.870 -0.530 0.000 1.077 29 L CA 1.451 56.090 54.840 -0.336 0.000 0.747 29 L CB -0.394 41.513 42.059 -0.255 0.000 0.896 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 I N -0.545 119.888 120.570 -0.228 0.000 2.226 30 I HA -0.279 3.893 4.170 0.004 0.000 0.245 30 I C 2.783 178.837 176.117 -0.104 0.000 1.100 30 I CA 0.831 62.077 61.300 -0.091 0.000 1.374 30 I CB -0.248 37.722 38.000 -0.050 0.000 1.057 30 I HN 0.228 nan 8.210 nan 0.000 0.413 31 R N 1.496 121.913 120.500 -0.140 0.000 2.081 31 R HA -0.199 4.144 4.340 0.004 0.000 0.235 31 R C 2.138 178.360 176.300 -0.129 0.000 1.131 31 R CA 1.652 57.668 56.100 -0.139 0.000 0.960 31 R CB -0.915 29.304 30.300 -0.134 0.000 0.856 31 R HN 0.266 nan 8.270 nan 0.000 0.436 32 L N -0.280 120.846 121.223 -0.163 0.000 2.012 32 L HA -0.082 4.261 4.340 0.004 0.000 0.210 32 L C 1.845 178.731 176.870 0.027 0.000 1.073 32 L CA 1.832 56.633 54.840 -0.065 0.000 0.748 32 L CB -0.689 41.315 42.059 -0.091 0.000 0.891 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 F N 0.205 120.182 119.950 0.045 0.000 2.234 33 F HA -0.118 4.411 4.527 0.004 0.000 0.299 33 F C 2.394 178.171 175.800 -0.039 0.000 1.087 33 F CA 1.102 59.108 58.000 0.011 0.000 1.340 33 F CB -1.000 37.985 39.000 -0.025 0.000 1.031 33 F HN 0.115 nan 8.300 nan 0.000 0.500 34 K N -0.351 120.107 120.400 0.097 0.000 2.103 34 K HA -0.047 4.275 4.320 0.004 0.000 0.204 34 K C 2.206 178.743 176.600 -0.106 0.000 1.052 34 K CA 1.413 57.694 56.287 -0.011 0.000 0.945 34 K CB -0.341 32.130 32.500 -0.050 0.000 0.722 34 K HN 0.118 nan 8.250 nan 0.000 0.443 35 S N 0.141 115.740 115.700 -0.167 0.000 2.395 35 S HA -0.062 4.410 4.470 0.004 0.000 0.225 35 S C 0.182 174.359 174.600 -0.706 0.000 1.027 35 S CA 0.983 58.939 58.200 -0.406 0.000 0.965 35 S CB -0.034 62.937 63.200 -0.382 0.000 0.812 35 S HN 0.365 nan 8.310 nan 0.000 0.482 36 H N -0.470 118.495 119.070 -0.175 0.000 2.448 36 H HA 0.323 4.882 4.556 0.004 0.000 0.237 36 H C -2.327 172.980 175.328 -0.035 0.000 1.391 36 H CA -1.597 54.317 56.048 -0.223 0.000 1.477 36 H CB 0.846 30.303 29.762 -0.509 0.000 1.520 36 H HN 0.069 nan 8.280 nan 0.000 0.502 37 P HA -0.260 nan 4.420 nan 0.000 0.218 37 P C 1.647 179.010 177.300 0.104 0.000 1.146 37 P CA 1.257 64.406 63.100 0.083 0.000 0.820 37 P CB 0.448 32.163 31.700 0.026 0.000 0.778 38 E N -0.290 119.972 120.200 0.104 0.000 2.268 38 E HA -0.161 4.191 4.350 0.004 0.000 0.195 38 E C 1.409 178.089 176.600 0.135 0.000 0.995 38 E CA 1.930 58.410 56.400 0.133 0.000 0.836 38 E CB -1.608 28.202 29.700 0.184 0.000 0.763 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.309 114.297 114.554 0.086 0.000 2.867 39 T HA -0.099 4.254 4.350 0.004 0.000 0.268 39 T C 1.961 176.926 174.700 0.442 0.000 1.057 39 T CA 0.876 63.066 62.100 0.149 0.000 1.136 39 T CB -0.391 68.614 68.868 0.228 0.000 0.874 39 T HN 0.123 nan 8.240 nan 0.000 0.466 40 L N 1.755 123.164 121.223 0.310 0.000 2.131 40 L HA 0.018 4.360 4.340 0.004 0.000 0.210 40 L C 2.335 179.304 176.870 0.166 0.000 1.092 40 L CA 1.599 56.458 54.840 0.031 0.000 0.759 40 L CB -0.810 41.048 42.059 -0.335 0.000 0.903 40 L HN 0.325 nan 8.230 nan 0.000 0.435 41 E N -0.793 119.505 120.200 0.164 0.000 2.265 41 E HA -0.197 4.156 4.350 0.004 0.000 0.196 41 E C 1.649 178.333 176.600 0.140 0.000 0.996 41 E CA 0.636 57.119 56.400 0.139 0.000 0.832 41 E CB -0.036 29.747 29.700 0.139 0.000 0.756 41 E HN 0.385 nan 8.360 nan 0.000 0.491 42 K N 0.122 120.628 120.400 0.175 0.000 2.366 42 K HA -0.001 4.322 4.320 0.004 0.000 0.198 42 K C 0.093 176.578 176.600 -0.191 0.000 1.044 42 K CA 0.459 56.749 56.287 0.005 0.000 0.973 42 K CB 0.063 32.554 32.500 -0.014 0.000 0.767 42 K HN 0.083 nan 8.250 nan 0.000 0.475 43 F N 1.843 121.816 119.950 0.038 0.000 2.329 43 F HA 0.146 4.676 4.527 0.004 0.000 0.362 43 F C 1.001 176.734 175.800 -0.113 0.000 1.113 43 F CA -0.608 57.359 58.000 -0.055 0.000 1.212 43 F CB 0.701 39.750 39.000 0.083 0.000 1.509 43 F HN -0.114 nan 8.300 nan 0.000 0.546 44 D N 0.924 121.319 120.400 -0.008 0.000 2.265 44 D HA -0.200 4.443 4.640 0.004 0.000 0.208 44 D C 2.268 178.532 176.300 -0.061 0.000 0.977 44 D CA 1.018 55.006 54.000 -0.021 0.000 0.871 44 D CB 0.029 40.802 40.800 -0.046 0.000 0.925 44 D HN 0.479 nan 8.370 nan 0.000 0.485 45 R N -0.401 119.975 120.500 -0.207 0.000 2.193 45 R HA -0.034 4.309 4.340 0.004 0.000 0.213 45 R C 1.233 177.327 176.300 -0.343 0.000 1.055 45 R CA 0.750 56.605 56.100 -0.409 0.000 0.995 45 R CB 0.076 29.918 30.300 -0.763 0.000 0.893 45 R HN 0.173 nan 8.270 nan 0.000 0.459 46 F N -1.039 118.991 119.950 0.135 0.000 2.746 46 F HA 0.301 4.830 4.527 0.004 0.000 0.320 46 F C 1.431 177.175 175.800 -0.095 0.000 1.097 46 F CA -0.682 57.310 58.000 -0.014 0.000 1.195 46 F CB 0.535 39.407 39.000 -0.213 0.000 1.056 46 F HN -0.207 nan 8.300 nan 0.000 0.562 47 K N 0.844 121.345 120.400 0.167 0.000 2.228 47 K HA -0.231 4.092 4.320 0.004 0.000 0.205 47 K C 1.836 178.479 176.600 0.070 0.000 1.045 47 K CA 1.748 58.085 56.287 0.083 0.000 0.931 47 K CB -0.479 32.077 32.500 0.093 0.000 0.727 47 K HN 0.512 nan 8.250 nan 0.000 0.458 48 H N 0.315 119.393 119.070 0.012 0.000 2.529 48 H HA 0.054 4.612 4.556 0.004 0.000 0.277 48 H C 0.562 175.892 175.328 0.003 0.000 0.999 48 H CA 0.026 56.079 56.048 0.008 0.000 1.256 48 H CB -0.662 29.109 29.762 0.015 0.000 1.402 48 H HN 0.036 nan 8.280 nan 0.000 0.566 49 L N 2.253 123.152 121.223 -0.541 0.000 2.534 49 L HA 0.010 4.353 4.340 0.004 0.000 0.271 49 L C 1.191 177.954 176.870 -0.180 0.000 1.178 49 L CA 0.231 54.846 54.840 -0.376 0.000 0.907 49 L CB 0.691 42.537 42.059 -0.354 0.000 1.164 49 L HN 0.172 nan 8.230 nan 0.000 0.482 50 K N 1.050 121.384 120.400 -0.110 0.000 2.284 50 K HA 0.068 4.390 4.320 0.004 0.000 0.198 50 K C 0.667 177.235 176.600 -0.054 0.000 1.048 50 K CA 0.580 56.830 56.287 -0.063 0.000 0.987 50 K CB 0.406 32.888 32.500 -0.031 0.000 0.800 50 K HN 0.794 nan 8.250 nan 0.000 0.486 51 T N -2.788 111.732 114.554 -0.057 0.000 2.887 51 T HA 0.193 4.546 4.350 0.004 0.000 0.292 51 T C 0.734 175.408 174.700 -0.044 0.000 1.087 51 T CA -0.919 61.156 62.100 -0.042 0.000 1.009 51 T CB 2.240 71.090 68.868 -0.031 0.000 1.203 51 T HN 0.058 nan 8.240 nan 0.000 0.518 52 E N 0.284 120.464 120.200 -0.032 0.000 2.153 52 E HA -0.084 4.268 4.350 0.004 0.000 0.194 52 E C 2.177 178.757 176.600 -0.034 0.000 0.988 52 E CA 1.215 57.598 56.400 -0.028 0.000 0.811 52 E CB -0.491 29.193 29.700 -0.025 0.000 0.746 52 E HN 0.746 nan 8.360 nan 0.000 0.466 53 A N 1.179 123.980 122.820 -0.032 0.000 1.902 53 A HA -0.229 4.094 4.320 0.004 0.000 0.217 53 A C 1.941 179.506 177.584 -0.032 0.000 1.181 53 A CA 1.688 53.708 52.037 -0.029 0.000 0.623 53 A CB -0.496 18.491 19.000 -0.023 0.000 0.818 53 A HN 0.335 nan 8.150 nan 0.000 0.443 54 E N -0.750 119.426 120.200 -0.039 0.000 2.106 54 E HA -0.150 4.203 4.350 0.004 0.000 0.192 54 E C 2.089 178.652 176.600 -0.063 0.000 0.984 54 E CA 1.279 57.651 56.400 -0.046 0.000 0.806 54 E CB -0.248 29.414 29.700 -0.062 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.533 120.089 119.600 -0.074 0.000 2.132 55 M HA -0.159 4.323 4.480 0.004 0.000 0.263 55 M C 2.085 178.343 176.300 -0.071 0.000 1.065 55 M CA 1.443 56.691 55.300 -0.088 0.000 1.122 55 M CB -0.156 32.409 32.600 -0.058 0.000 1.365 55 M HN -0.069 nan 8.290 nan 0.000 0.411 56 K N 0.272 120.641 120.400 -0.052 0.000 2.147 56 K HA -0.063 4.259 4.320 0.004 0.000 0.205 56 K C 1.874 178.453 176.600 -0.035 0.000 1.049 56 K CA 1.345 57.605 56.287 -0.045 0.000 0.936 56 K CB -0.176 32.300 32.500 -0.040 0.000 0.722 56 K HN 0.295 nan 8.250 nan 0.000 0.446 57 A N 0.906 123.709 122.820 -0.028 0.000 2.178 57 A HA 0.007 4.329 4.320 0.004 0.000 0.211 57 A C 1.072 178.657 177.584 0.001 0.000 1.157 57 A CA 0.062 52.092 52.037 -0.011 0.000 0.780 57 A CB 0.126 19.122 19.000 -0.005 0.000 0.828 57 A HN 0.141 nan 8.150 nan 0.000 0.476 58 S N 0.210 115.904 115.700 -0.009 0.000 2.443 58 S HA 0.157 4.630 4.470 0.004 0.000 0.284 58 S C 0.960 175.576 174.600 0.028 0.000 1.206 58 S CA -0.047 58.164 58.200 0.018 0.000 1.074 58 S CB 0.645 63.841 63.200 -0.007 0.000 0.963 58 S HN 0.456 nan 8.310 nan 0.000 0.501 59 E N 3.998 124.232 120.200 0.057 0.000 2.208 59 E HA -0.088 4.265 4.350 0.004 0.000 0.193 59 E C 1.200 177.861 176.600 0.101 0.000 0.988 59 E CA 1.495 57.933 56.400 0.062 0.000 0.828 59 E CB -0.115 29.622 29.700 0.061 0.000 0.763 59 E HN 0.819 nan 8.360 nan 0.000 0.478 60 D N -0.944 119.548 120.400 0.154 0.000 2.117 60 D HA -0.132 4.511 4.640 0.004 0.000 0.197 60 D C 1.670 178.155 176.300 0.308 0.000 0.987 60 D CA 0.789 54.949 54.000 0.265 0.000 0.829 60 D CB -0.052 40.968 40.800 0.366 0.000 0.961 60 D HN 0.213 nan 8.370 nan 0.000 0.460 61 L N 0.799 122.066 121.223 0.073 0.000 2.093 61 L HA -0.046 4.296 4.340 0.004 0.000 0.208 61 L C 1.984 178.824 176.870 -0.051 0.000 1.085 61 L CA 1.703 56.362 54.840 -0.303 0.000 0.755 61 L CB -0.471 41.266 42.059 -0.537 0.000 0.904 61 L HN -0.108 nan 8.230 nan 0.000 0.435 62 K N -0.376 120.025 120.400 0.001 0.000 2.057 62 K HA -0.253 4.070 4.320 0.004 0.000 0.207 62 K C 2.302 178.947 176.600 0.075 0.000 1.049 62 K CA 1.645 57.946 56.287 0.023 0.000 0.931 62 K CB -0.146 32.364 32.500 0.017 0.000 0.714 62 K HN 0.291 nan 8.250 nan 0.000 0.440 63 K N -0.374 120.097 120.400 0.119 0.000 2.057 63 K HA -0.248 4.075 4.320 0.004 0.000 0.207 63 K C 2.124 178.838 176.600 0.191 0.000 1.049 63 K CA 1.877 58.250 56.287 0.143 0.000 0.931 63 K CB -0.228 32.368 32.500 0.160 0.000 0.714 63 K HN 0.269 nan 8.250 nan 0.000 0.440 64 H N -0.345 118.825 119.070 0.167 0.000 2.389 64 H HA 0.017 4.576 4.556 0.004 0.000 0.299 64 H C 1.825 177.248 175.328 0.158 0.000 1.081 64 H CA 1.991 58.163 56.048 0.207 0.000 1.345 64 H CB -0.470 29.500 29.762 0.347 0.000 1.393 64 H HN 0.360 nan 8.280 nan 0.000 0.520 65 G N -0.214 108.633 108.800 0.079 0.000 2.442 65 G HA2 -0.226 3.736 3.960 0.004 0.000 0.219 65 G HA3 -0.226 3.736 3.960 0.004 0.000 0.219 65 G C 1.822 176.742 174.900 0.033 0.000 1.141 65 G CA 1.150 46.272 45.100 0.037 0.000 0.763 65 G HN 0.381 nan 8.290 nan 0.000 0.554 66 V N 0.878 120.818 119.914 0.042 0.000 2.358 66 V HA -0.170 3.953 4.120 0.004 0.000 0.246 66 V C 3.152 179.273 176.094 0.046 0.000 1.047 66 V CA 2.320 64.649 62.300 0.048 0.000 1.035 66 V CB -0.883 30.971 31.823 0.052 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N 0.037 114.605 114.554 0.025 0.000 2.746 67 T HA -0.169 4.184 4.350 0.004 0.000 0.267 67 T C 1.943 176.642 174.700 -0.002 0.000 1.039 67 T CA 1.706 63.819 62.100 0.021 0.000 1.142 67 T CB -0.229 68.659 68.868 0.034 0.000 0.866 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 V N 1.451 121.315 119.914 -0.083 0.000 2.307 68 V HA -0.086 4.037 4.120 0.004 0.000 0.245 68 V C 2.498 178.671 176.094 0.131 0.000 1.045 68 V CA 1.434 63.725 62.300 -0.015 0.000 1.024 68 V CB -0.632 31.166 31.823 -0.042 0.000 0.651 68 V HN 0.439 nan 8.190 nan 0.000 0.449 69 L N -0.367 120.960 121.223 0.172 0.000 2.141 69 L HA -0.143 4.200 4.340 0.004 0.000 0.209 69 L C 2.580 179.615 176.870 0.275 0.000 1.094 69 L CA 1.665 56.669 54.840 0.273 0.000 0.763 69 L CB -0.885 41.295 42.059 0.202 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N -0.088 114.566 114.554 0.166 0.000 2.821 70 T HA -0.114 4.238 4.350 0.004 0.000 0.267 70 T C 2.014 176.783 174.700 0.115 0.000 1.046 70 T CA 1.249 63.436 62.100 0.145 0.000 1.139 70 T CB -0.092 68.834 68.868 0.096 0.000 0.871 70 T HN 0.438 nan 8.240 nan 0.000 0.454 71 A N 1.246 124.119 122.820 0.088 0.000 1.898 71 A HA 0.035 4.357 4.320 0.004 0.000 0.216 71 A C 2.214 179.806 177.584 0.012 0.000 1.181 71 A CA 1.115 53.185 52.037 0.056 0.000 0.620 71 A CB -0.749 18.285 19.000 0.056 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.199 121.424 121.223 0.004 0.000 2.056 72 L HA 0.007 4.349 4.340 0.004 0.000 0.207 72 L C 2.357 179.061 176.870 -0.276 0.000 1.078 72 L CA 2.259 57.012 54.840 -0.145 0.000 0.749 72 L CB -1.064 40.945 42.059 -0.084 0.000 0.901 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 G N -1.035 107.700 108.800 -0.109 0.000 2.418 73 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 73 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 73 G C 1.601 176.416 174.900 -0.141 0.000 1.158 73 G CA 0.780 45.770 45.100 -0.183 0.000 0.771 73 G HN 0.628 nan 8.290 nan 0.000 0.545 74 A N 0.574 123.374 122.820 -0.034 0.000 1.933 74 A HA 0.078 4.400 4.320 0.004 0.000 0.218 74 A C 2.391 179.949 177.584 -0.044 0.000 1.175 74 A CA 1.204 53.230 52.037 -0.018 0.000 0.628 74 A CB -0.291 18.721 19.000 0.019 0.000 0.814 74 A HN 0.395 nan 8.150 nan 0.000 0.444 75 I N -0.470 120.063 120.570 -0.061 0.000 2.202 75 I HA -0.221 3.951 4.170 0.004 0.000 0.242 75 I C 2.332 178.420 176.117 -0.049 0.000 1.091 75 I CA 0.984 62.273 61.300 -0.019 0.000 1.368 75 I CB -0.340 37.645 38.000 -0.025 0.000 1.058 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.582 121.697 121.223 -0.180 0.000 2.079 76 L HA -0.225 4.118 4.340 0.004 0.000 0.210 76 L C 2.342 179.078 176.870 -0.224 0.000 1.081 76 L CA 1.525 56.261 54.840 -0.174 0.000 0.752 76 L CB -0.570 41.237 42.059 -0.419 0.000 0.896 76 L HN 0.201 nan 8.230 nan 0.000 0.433 77 K N -0.320 119.959 120.400 -0.202 0.000 2.442 77 K HA -0.099 4.224 4.320 0.004 0.000 0.198 77 K C 1.702 178.182 176.600 -0.200 0.000 1.042 77 K CA 0.502 56.689 56.287 -0.167 0.000 0.958 77 K CB 0.104 32.554 32.500 -0.083 0.000 0.766 77 K HN 0.099 nan 8.250 nan 0.000 0.474 78 K N 0.865 121.152 120.400 -0.189 0.000 2.418 78 K HA 0.016 4.338 4.320 0.004 0.000 0.195 78 K C -0.012 176.398 176.600 -0.316 0.000 1.035 78 K CA 0.350 56.546 56.287 -0.151 0.000 1.003 78 K CB 0.142 32.629 32.500 -0.021 0.000 0.793 78 K HN 0.061 nan 8.250 nan 0.000 0.494 79 K N 0.038 119.995 120.400 -0.738 0.000 3.156 79 K HA -0.262 4.061 4.320 0.004 0.000 0.266 79 K C 0.677 176.700 176.600 -0.961 0.000 0.966 79 K CA 0.325 55.608 56.287 -1.674 0.000 0.719 79 K CB -1.845 29.827 32.500 -1.380 0.000 1.333 79 K HN 0.500 nan 8.250 nan 0.000 0.468 80 G N -0.278 108.246 108.800 -0.460 0.000 2.232 80 G HA2 -0.277 3.686 3.960 0.004 0.000 0.226 80 G HA3 -0.277 3.686 3.960 0.004 0.000 0.226 80 G C -0.118 174.335 174.900 -0.745 0.000 0.996 80 G CA 0.129 45.008 45.100 -0.368 0.000 0.626 80 G HN 0.548 nan 8.290 nan 0.000 0.509 81 H N 1.520 120.386 119.070 -0.341 0.000 2.553 81 H HA 0.270 4.829 4.556 0.005 0.000 0.222 81 H C 1.099 176.327 175.328 -0.166 0.000 1.779 81 H CA 0.595 56.494 56.048 -0.248 0.000 1.241 81 H CB -0.652 29.015 29.762 -0.159 0.000 1.647 81 H HN 0.829 nan 8.280 nan 0.000 0.523 82 H N -0.895 118.198 119.070 0.037 0.000 2.528 82 H HA 0.150 4.708 4.556 0.004 0.000 0.282 82 H C 1.196 176.544 175.328 0.032 0.000 1.097 82 H CA -0.167 55.903 56.048 0.037 0.000 1.121 82 H CB 0.615 30.406 29.762 0.049 0.000 1.590 82 H HN 0.369 nan 8.280 nan 0.000 0.553 83 E N 1.992 122.296 120.200 0.174 0.000 2.097 83 E HA -0.203 4.150 4.350 0.004 0.000 0.196 83 E C 2.217 178.876 176.600 0.099 0.000 1.000 83 E CA 1.572 58.056 56.400 0.139 0.000 0.804 83 E CB 0.038 29.778 29.700 0.068 0.000 0.740 83 E HN 0.557 nan 8.360 nan 0.000 0.454 84 A N 0.633 123.503 122.820 0.082 0.000 1.898 84 A HA -0.189 4.133 4.320 0.004 0.000 0.216 84 A C 1.909 179.531 177.584 0.064 0.000 1.181 84 A CA 1.698 53.771 52.037 0.060 0.000 0.620 84 A CB -0.419 18.609 19.000 0.046 0.000 0.819 84 A HN 0.227 nan 8.150 nan 0.000 0.442 85 E N -0.634 119.616 120.200 0.083 0.000 2.152 85 E HA -0.056 4.296 4.350 0.004 0.000 0.192 85 E C 1.744 178.382 176.600 0.065 0.000 0.983 85 E CA 0.549 56.995 56.400 0.076 0.000 0.818 85 E CB -0.245 29.508 29.700 0.088 0.000 0.758 85 E HN 0.448 nan 8.360 nan 0.000 0.467 86 L N 0.855 122.113 121.223 0.059 0.000 2.156 86 L HA -0.070 4.273 4.340 0.004 0.000 0.208 86 L C 1.647 178.516 176.870 -0.000 0.000 1.095 86 L CA 1.558 56.396 54.840 -0.002 0.000 0.770 86 L CB -0.141 41.888 42.059 -0.050 0.000 0.914 86 L HN -0.040 nan 8.230 nan 0.000 0.439 87 K N 0.027 120.441 120.400 0.024 0.000 1.987 87 K HA -0.176 4.146 4.320 0.004 0.000 0.216 87 K C -0.402 176.216 176.600 0.030 0.000 1.051 87 K CA 2.135 58.436 56.287 0.024 0.000 0.942 87 K CB -1.519 30.998 32.500 0.027 0.000 0.722 87 K HN 0.350 nan 8.250 nan 0.000 0.444 88 P HA -0.181 nan 4.420 nan 0.000 0.218 88 P C 1.468 178.815 177.300 0.078 0.000 1.149 88 P CA 1.055 64.184 63.100 0.049 0.000 0.817 88 P CB 0.027 31.758 31.700 0.052 0.000 0.785 89 L N 0.081 121.352 121.223 0.080 0.000 2.072 89 L HA -0.025 4.318 4.340 0.004 0.000 0.205 89 L C 2.359 179.299 176.870 0.118 0.000 1.079 89 L CA 2.110 57.014 54.840 0.107 0.000 0.752 89 L CB -1.588 40.492 42.059 0.036 0.000 0.906 89 L HN -0.067 nan 8.230 nan 0.000 0.436 90 A N -0.536 122.318 122.820 0.056 0.000 1.902 90 A HA -0.281 4.041 4.320 0.004 0.000 0.217 90 A C 2.240 179.887 177.584 0.104 0.000 1.181 90 A CA 1.768 53.875 52.037 0.117 0.000 0.623 90 A CB -0.565 18.475 19.000 0.067 0.000 0.818 90 A HN 0.647 nan 8.150 nan 0.000 0.443 91 Q N 0.358 120.182 119.800 0.041 0.000 2.079 91 Q HA -0.171 4.171 4.340 0.004 0.000 0.200 91 Q C 2.258 178.213 176.000 -0.075 0.000 0.974 91 Q CA 2.320 58.105 55.803 -0.029 0.000 0.840 91 Q CB -0.220 28.506 28.738 -0.020 0.000 0.898 91 Q HN 0.767 nan 8.270 nan 0.000 0.430 92 S N -0.736 114.956 115.700 -0.013 0.000 2.383 92 S HA -0.177 4.296 4.470 0.004 0.000 0.227 92 S C 1.506 175.937 174.600 -0.281 0.000 1.026 92 S CA 1.324 59.430 58.200 -0.156 0.000 0.981 92 S CB -0.549 62.639 63.200 -0.019 0.000 0.818 92 S HN 0.532 nan 8.310 nan 0.000 0.472 93 H N 1.470 120.503 119.070 -0.063 0.000 2.470 93 H HA 0.453 5.012 4.556 0.004 0.000 0.289 93 H C 2.322 177.460 175.328 -0.317 0.000 1.033 93 H CA 0.971 57.017 56.048 -0.004 0.000 1.331 93 H CB -0.362 29.483 29.762 0.139 0.000 1.414 93 H HN 0.591 nan 8.280 nan 0.000 0.545 94 A N -0.497 122.050 122.820 -0.455 0.000 1.887 94 A HA -0.041 4.282 4.320 0.004 0.000 0.212 94 A C 2.190 179.411 177.584 -0.604 0.000 1.198 94 A CA 1.528 52.899 52.037 -1.110 0.000 0.628 94 A CB -0.376 17.886 19.000 -1.230 0.000 0.847 94 A HN 0.367 nan 8.150 nan 0.000 0.449 95 T N -0.918 113.428 114.554 -0.347 0.000 2.976 95 T HA 0.045 4.398 4.350 0.004 0.000 0.257 95 T C 1.950 176.519 174.700 -0.218 0.000 1.051 95 T CA 1.369 63.344 62.100 -0.209 0.000 1.141 95 T CB 0.079 68.853 68.868 -0.156 0.000 0.881 95 T HN 0.477 nan 8.240 nan 0.000 0.461 96 K N -0.026 120.169 120.400 -0.342 0.000 2.121 96 K HA 0.009 4.331 4.320 0.004 0.000 0.203 96 K C 2.111 178.487 176.600 -0.373 0.000 1.041 96 K CA 0.507 56.553 56.287 -0.403 0.000 0.969 96 K CB 0.132 32.276 32.500 -0.594 0.000 0.799 96 K HN 0.284 nan 8.250 nan 0.000 0.456 97 H N 0.637 119.571 119.070 -0.228 0.000 2.525 97 H HA 0.138 4.696 4.556 0.004 0.000 0.275 97 H C -0.081 175.132 175.328 -0.193 0.000 0.984 97 H CA 0.574 56.467 56.048 -0.258 0.000 1.264 97 H CB 0.234 29.745 29.762 -0.419 0.000 1.432 97 H HN 0.022 nan 8.280 nan 0.000 0.549 98 K N 0.725 121.050 120.400 -0.125 0.000 3.939 98 K HA -0.110 4.213 4.320 0.004 0.000 0.281 98 K C -1.131 175.444 176.600 -0.043 0.000 0.981 98 K CA 0.168 56.404 56.287 -0.084 0.000 0.833 98 K CB -1.428 31.105 32.500 0.056 0.000 1.501 98 K HN 0.209 nan 8.250 nan 0.000 0.445 99 I N 1.533 122.046 120.570 -0.095 0.000 2.312 99 I HA 0.269 4.441 4.170 0.004 0.000 0.290 99 I C -1.887 174.279 176.117 0.082 0.000 1.008 99 I CA -2.857 58.466 61.300 0.039 0.000 1.226 99 I CB 0.850 38.967 38.000 0.195 0.000 1.371 99 I HN 0.028 nan 8.210 nan 0.000 0.468 100 P HA 0.187 nan 4.420 nan 0.000 0.271 100 P C 1.295 178.612 177.300 0.029 0.000 1.218 100 P CA -0.351 62.758 63.100 0.014 0.000 0.780 100 P CB 1.070 32.571 31.700 -0.332 0.000 0.901 101 I N 1.492 122.106 120.570 0.073 0.000 2.423 101 I HA -0.214 3.958 4.170 0.004 0.000 0.254 101 I C 1.964 178.035 176.117 -0.077 0.000 1.151 101 I CA 1.729 63.000 61.300 -0.048 0.000 1.421 101 I CB -1.089 36.873 38.000 -0.063 0.000 1.079 101 I HN 0.454 nan 8.210 nan 0.000 0.431 102 K N 1.037 121.367 120.400 -0.117 0.000 2.097 102 K HA -0.174 4.149 4.320 0.004 0.000 0.206 102 K C 2.134 178.465 176.600 -0.448 0.000 1.049 102 K CA 1.620 57.749 56.287 -0.264 0.000 0.933 102 K CB -0.576 31.798 32.500 -0.210 0.000 0.717 102 K HN 0.384 nan 8.250 nan 0.000 0.442 103 Y N -0.042 120.026 120.300 -0.387 0.000 2.352 103 Y HA -0.096 4.457 4.550 0.004 0.000 0.292 103 Y C 1.776 177.660 175.900 -0.027 0.000 1.136 103 Y CA 0.200 58.163 58.100 -0.230 0.000 1.227 103 Y CB 0.090 38.588 38.460 0.063 0.000 0.991 103 Y HN -0.029 nan 8.280 nan 0.000 0.545 104 L N -0.125 121.181 121.223 0.138 0.000 2.156 104 L HA -0.173 4.170 4.340 0.004 0.000 0.208 104 L C 1.936 178.939 176.870 0.222 0.000 1.095 104 L CA 1.192 56.153 54.840 0.201 0.000 0.770 104 L CB -0.377 41.744 42.059 0.104 0.000 0.914 104 L HN 0.318 nan 8.230 nan 0.000 0.439 105 E N 0.038 120.270 120.200 0.053 0.000 2.072 105 E HA -0.157 4.196 4.350 0.004 0.000 0.190 105 E C 2.193 178.911 176.600 0.198 0.000 0.982 105 E CA 1.017 57.461 56.400 0.074 0.000 0.803 105 E CB -0.130 29.553 29.700 -0.029 0.000 0.755 105 E HN 0.470 nan 8.360 nan 0.000 0.453 106 F N 0.389 120.366 119.950 0.046 0.000 2.171 106 F HA -0.206 4.324 4.527 0.004 0.000 0.300 106 F C 2.393 178.249 175.800 0.093 0.000 1.090 106 F CA 0.206 58.141 58.000 -0.108 0.000 1.293 106 F CB -0.222 38.537 39.000 -0.402 0.000 1.013 106 F HN 0.257 nan 8.300 nan 0.000 0.486 107 W N 1.373 122.786 121.300 0.189 0.000 2.355 107 W HA -0.221 4.441 4.660 0.003 0.000 0.309 107 W C 2.212 178.792 176.519 0.102 0.000 1.206 107 W CA 1.829 59.252 57.345 0.130 0.000 1.284 107 W CB -0.354 29.186 29.460 0.133 0.000 1.145 107 W HN -0.087 nan 8.180 nan 0.000 0.502 108 S N 0.308 116.086 115.700 0.131 0.000 2.382 108 S HA -0.270 4.203 4.470 0.004 0.000 0.228 108 S C 1.607 176.206 174.600 -0.002 0.000 1.027 108 S CA 1.800 60.008 58.200 0.014 0.000 0.991 108 S CB -0.544 62.724 63.200 0.112 0.000 0.823 108 S HN 0.441 nan 8.310 nan 0.000 0.469 109 E N 1.403 121.649 120.200 0.075 0.000 2.077 109 E HA -0.163 4.189 4.350 0.004 0.000 0.193 109 E C 2.127 178.750 176.600 0.038 0.000 0.989 109 E CA 1.068 57.524 56.400 0.093 0.000 0.800 109 E CB -0.266 29.534 29.700 0.166 0.000 0.746 109 E HN 0.477 nan 8.360 nan 0.000 0.452 110 A N 1.151 123.947 122.820 -0.040 0.000 1.902 110 A HA -0.141 4.181 4.320 0.004 0.000 0.217 110 A C 2.183 179.667 177.584 -0.166 0.000 1.181 110 A CA 1.304 53.271 52.037 -0.117 0.000 0.623 110 A CB -0.583 18.288 19.000 -0.215 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 I N -0.398 119.992 120.570 -0.299 0.000 2.179 111 I HA -0.255 3.918 4.170 0.004 0.000 0.242 111 I C 2.302 178.355 176.117 -0.108 0.000 1.088 111 I CA 1.345 62.492 61.300 -0.253 0.000 1.357 111 I CB -0.334 37.489 38.000 -0.294 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N 0.092 120.656 120.570 -0.010 0.000 2.226 112 I HA -0.347 3.825 4.170 0.004 0.000 0.245 112 I C 2.662 178.835 176.117 0.095 0.000 1.100 112 I CA 1.600 62.966 61.300 0.111 0.000 1.374 112 I CB -0.545 37.580 38.000 0.209 0.000 1.057 112 I HN 0.314 nan 8.210 nan 0.000 0.413 113 H N 0.530 119.599 119.070 -0.002 0.000 2.321 113 H HA -0.137 4.422 4.556 0.004 0.000 0.300 113 H C 2.136 177.457 175.328 -0.012 0.000 1.087 113 H CA 1.998 58.049 56.048 0.005 0.000 1.319 113 H CB -0.028 29.718 29.762 -0.027 0.000 1.379 113 H HN 0.037 nan 8.280 nan 0.000 0.501 114 V N 0.713 120.614 119.914 -0.022 0.000 2.358 114 V HA -0.218 3.905 4.120 0.004 0.000 0.246 114 V C 2.612 178.605 176.094 -0.169 0.000 1.047 114 V CA 1.659 63.902 62.300 -0.096 0.000 1.035 114 V CB -0.521 31.266 31.823 -0.060 0.000 0.658 114 V HN 0.433 nan 8.190 nan 0.000 0.452 115 L N -0.504 120.572 121.223 -0.245 0.000 2.093 115 L HA -0.188 4.155 4.340 0.004 0.000 0.208 115 L C 2.631 179.256 176.870 -0.408 0.000 1.085 115 L CA 1.906 56.494 54.840 -0.420 0.000 0.755 115 L CB -0.965 40.462 42.059 -1.054 0.000 0.904 115 L HN 0.485 nan 8.230 nan 0.000 0.435 116 H N -0.024 118.836 119.070 -0.349 0.000 2.389 116 H HA -0.111 4.448 4.556 0.005 0.000 0.299 116 H C 2.223 177.485 175.328 -0.110 0.000 1.081 116 H CA 1.735 57.783 56.048 -0.001 0.000 1.345 116 H CB 0.459 30.284 29.762 0.105 0.000 1.393 116 H HN 0.227 nan 8.280 nan 0.000 0.520 117 S N 0.226 115.811 115.700 -0.192 0.000 2.371 117 S HA -0.011 4.462 4.470 0.004 0.000 0.224 117 S C 2.161 176.595 174.600 -0.277 0.000 1.029 117 S CA 0.748 58.802 58.200 -0.243 0.000 0.978 117 S CB 0.089 63.130 63.200 -0.266 0.000 0.833 117 S HN 0.479 nan 8.310 nan 0.000 0.466 118 R N 0.024 120.319 120.500 -0.342 0.000 2.210 118 R HA 0.145 4.487 4.340 0.004 0.000 0.203 118 R C 0.148 176.008 176.300 -0.733 0.000 1.010 118 R CA 0.663 56.440 56.100 -0.538 0.000 1.008 118 R CB 0.132 30.032 30.300 -0.667 0.000 0.923 118 R HN 0.411 nan 8.270 nan 0.000 0.469 119 H N 0.040 119.031 119.070 -0.132 0.000 2.624 119 H HA 0.173 4.731 4.556 0.004 0.000 0.233 119 H C -1.909 173.400 175.328 -0.032 0.000 1.376 119 H CA -1.674 54.326 56.048 -0.079 0.000 1.137 119 H CB 0.913 30.625 29.762 -0.084 0.000 1.867 119 H HN 0.062 nan 8.280 nan 0.000 0.547 120 P HA -0.161 nan 4.420 nan 0.000 0.216 120 P C 1.783 179.106 177.300 0.040 0.000 1.150 120 P CA 1.481 64.543 63.100 -0.065 0.000 0.843 120 P CB -0.011 31.593 31.700 -0.160 0.000 0.787 121 G N -0.258 108.572 108.800 0.051 0.000 2.443 121 G HA2 -0.183 3.780 3.960 0.004 0.000 0.219 121 G HA3 -0.183 3.780 3.960 0.004 0.000 0.219 121 G C 1.419 176.392 174.900 0.122 0.000 1.131 121 G CA 0.431 45.573 45.100 0.071 0.000 0.775 121 G HN 0.281 nan 8.290 nan 0.000 0.547 122 N N -0.740 118.066 118.700 0.176 0.000 2.204 122 N HA 0.153 4.896 4.740 0.004 0.000 0.219 122 N C -0.821 174.879 175.510 0.317 0.000 1.151 122 N CA -0.219 52.969 53.050 0.229 0.000 0.867 122 N CB 0.712 39.300 38.487 0.169 0.000 1.043 122 N HN 0.212 nan 8.380 nan 0.000 0.516 123 F N 0.984 120.976 119.950 0.070 0.000 2.566 123 F HA 0.444 4.974 4.527 0.004 0.000 0.347 123 F C 0.841 176.683 175.800 0.070 0.000 1.515 123 F CA -0.963 57.082 58.000 0.074 0.000 1.103 123 F CB 0.150 39.201 39.000 0.086 0.000 1.385 123 F HN -0.176 nan 8.300 nan 0.000 0.560 124 G N 0.423 109.216 108.800 -0.010 0.000 2.553 124 G HA2 0.388 4.351 3.960 0.004 0.000 0.278 124 G HA3 0.388 4.351 3.960 0.004 0.000 0.278 124 G C 1.089 175.903 174.900 -0.142 0.000 1.349 124 G CA -0.024 45.054 45.100 -0.035 0.000 1.037 124 G HN 0.501 nan 8.290 nan 0.000 0.508 125 A N -0.446 122.322 122.820 -0.088 0.000 1.892 125 A HA -0.137 4.186 4.320 0.004 0.000 0.218 125 A C 2.037 179.533 177.584 -0.147 0.000 1.188 125 A CA 2.452 54.424 52.037 -0.109 0.000 0.631 125 A CB -0.645 18.320 19.000 -0.058 0.000 0.822 125 A HN 0.535 nan 8.150 nan 0.000 0.447 126 D N -0.183 120.149 120.400 -0.114 0.000 2.117 126 D HA -0.046 4.597 4.640 0.004 0.000 0.197 126 D C 2.240 178.450 176.300 -0.150 0.000 0.987 126 D CA 1.621 55.556 54.000 -0.108 0.000 0.829 126 D CB -0.498 40.260 40.800 -0.070 0.000 0.961 126 D HN 0.441 nan 8.370 nan 0.000 0.460 127 A N 0.579 123.289 122.820 -0.183 0.000 1.930 127 A HA -0.212 4.111 4.320 0.004 0.000 0.217 127 A C 2.127 179.441 177.584 -0.451 0.000 1.175 127 A CA 1.653 53.562 52.037 -0.212 0.000 0.627 127 A CB -0.636 18.296 19.000 -0.114 0.000 0.815 127 A HN 0.246 nan 8.150 nan 0.000 0.443 128 Q N -0.613 118.736 119.800 -0.753 0.000 2.119 128 Q HA -0.086 4.256 4.340 0.004 0.000 0.201 128 Q C 2.010 177.831 176.000 -0.299 0.000 0.972 128 Q CA 1.423 56.723 55.803 -0.837 0.000 0.847 128 Q CB -0.462 27.859 28.738 -0.694 0.000 0.903 128 Q HN 0.581 nan 8.270 nan 0.000 0.433 129 G N 0.211 108.878 108.800 -0.222 0.000 2.422 129 G HA2 -0.234 3.728 3.960 0.004 0.000 0.218 129 G HA3 -0.234 3.728 3.960 0.004 0.000 0.218 129 G C 1.422 176.248 174.900 -0.124 0.000 1.146 129 G CA 0.780 45.801 45.100 -0.133 0.000 0.769 129 G HN 0.478 nan 8.290 nan 0.000 0.547 130 A N 0.247 122.983 122.820 -0.139 0.000 1.898 130 A HA 0.046 4.368 4.320 0.004 0.000 0.216 130 A C 2.301 179.809 177.584 -0.126 0.000 1.181 130 A CA 2.169 54.117 52.037 -0.148 0.000 0.620 130 A CB -0.343 18.581 19.000 -0.126 0.000 0.819 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N 0.558 120.134 119.600 -0.041 0.000 2.132 131 M HA -0.107 4.375 4.480 0.004 0.000 0.263 131 M C 1.677 177.993 176.300 0.027 0.000 1.065 131 M CA 2.159 57.494 55.300 0.059 0.000 1.122 131 M CB -0.832 31.941 32.600 0.288 0.000 1.365 131 M HN 0.505 nan 8.290 nan 0.000 0.411 132 N N 0.022 118.729 118.700 0.010 0.000 2.120 132 N HA -0.206 4.536 4.740 0.004 0.000 0.188 132 N C 1.725 177.225 175.510 -0.017 0.000 1.024 132 N CA 1.758 54.816 53.050 0.013 0.000 0.852 132 N CB -0.220 38.268 38.487 0.002 0.000 1.003 132 N HN 0.482 nan 8.380 nan 0.000 0.424 133 K N -0.417 119.942 120.400 -0.069 0.000 2.057 133 K HA -0.040 4.283 4.320 0.004 0.000 0.207 133 K C 1.850 178.385 176.600 -0.109 0.000 1.049 133 K CA 1.199 57.427 56.287 -0.098 0.000 0.931 133 K CB -0.255 32.150 32.500 -0.159 0.000 0.714 133 K HN 0.267 nan 8.250 nan 0.000 0.440 134 A N 1.095 123.821 122.820 -0.157 0.000 1.902 134 A HA -0.106 4.216 4.320 0.004 0.000 0.217 134 A C 2.052 179.663 177.584 0.044 0.000 1.181 134 A CA 1.197 53.157 52.037 -0.128 0.000 0.623 134 A CB -0.522 18.382 19.000 -0.160 0.000 0.818 134 A HN 0.299 nan 8.150 nan 0.000 0.443 135 L N -0.854 120.391 121.223 0.038 0.000 2.156 135 L HA -0.133 4.209 4.340 0.004 0.000 0.208 135 L C 2.499 179.463 176.870 0.156 0.000 1.095 135 L CA 1.170 56.065 54.840 0.093 0.000 0.770 135 L CB -0.540 41.554 42.059 0.059 0.000 0.914 135 L HN 0.466 nan 8.230 nan 0.000 0.439 136 E N 0.134 120.387 120.200 0.088 0.000 2.106 136 E HA -0.228 4.124 4.350 0.004 0.000 0.192 136 E C 2.104 178.750 176.600 0.078 0.000 0.984 136 E CA 0.887 57.330 56.400 0.072 0.000 0.806 136 E CB -0.068 29.650 29.700 0.030 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.458 137 L N 0.772 122.050 121.223 0.091 0.000 2.017 137 L HA -0.172 4.170 4.340 0.004 0.000 0.208 137 L C 2.145 179.104 176.870 0.148 0.000 1.073 137 L CA 1.620 56.531 54.840 0.119 0.000 0.745 137 L CB -0.657 41.499 42.059 0.161 0.000 0.894 137 L HN 0.081 nan 8.230 nan 0.000 0.432 138 F N 0.411 120.370 119.950 0.016 0.000 2.095 138 F HA -0.215 4.315 4.527 0.004 0.000 0.298 138 F C 2.536 178.280 175.800 -0.093 0.000 1.104 138 F CA 1.779 59.727 58.000 -0.087 0.000 1.232 138 F CB -0.298 38.645 39.000 -0.094 0.000 0.987 138 F HN 0.010 nan 8.300 nan 0.000 0.475 139 R N 0.437 120.963 120.500 0.043 0.000 2.081 139 R HA -0.180 4.162 4.340 0.004 0.000 0.235 139 R C 2.411 178.593 176.300 -0.196 0.000 1.131 139 R CA 1.635 57.668 56.100 -0.110 0.000 0.960 139 R CB -0.541 29.785 30.300 0.044 0.000 0.856 139 R HN 0.341 nan 8.270 nan 0.000 0.436 140 K N 0.890 121.230 120.400 -0.101 0.000 2.057 140 K HA -0.174 4.148 4.320 0.004 0.000 0.207 140 K C 1.217 177.744 176.600 -0.122 0.000 1.049 140 K CA 1.902 58.138 56.287 -0.086 0.000 0.931 140 K CB 0.037 32.521 32.500 -0.028 0.000 0.714 140 K HN 0.009 nan 8.250 nan 0.000 0.440 141 D N 0.805 121.123 120.400 -0.136 0.000 2.144 141 D HA -0.111 4.531 4.640 0.004 0.000 0.200 141 D C 1.925 178.080 176.300 -0.241 0.000 0.978 141 D CA 0.693 54.616 54.000 -0.128 0.000 0.833 141 D CB 0.006 40.789 40.800 -0.028 0.000 0.961 141 D HN 0.198 nan 8.370 nan 0.000 0.470 142 I N 1.091 121.392 120.570 -0.449 0.000 2.315 142 I HA -0.164 4.008 4.170 0.004 0.000 0.248 142 I C 2.359 178.193 176.117 -0.472 0.000 1.117 142 I CA 0.600 61.579 61.300 -0.534 0.000 1.404 142 I CB -1.013 36.496 38.000 -0.819 0.000 1.071 142 I HN -0.117 nan 8.210 nan 0.000 0.419 143 A N 0.871 123.449 122.820 -0.403 0.000 1.902 143 A HA -0.124 4.199 4.320 0.004 0.000 0.217 143 A C 2.568 180.098 177.584 -0.089 0.000 1.181 143 A CA 1.879 53.747 52.037 -0.281 0.000 0.623 143 A CB -0.682 18.211 19.000 -0.179 0.000 0.818 143 A HN 0.408 nan 8.150 nan 0.000 0.443 144 A N -0.553 122.219 122.820 -0.080 0.000 1.933 144 A HA -0.121 4.202 4.320 0.004 0.000 0.218 144 A C 2.102 179.696 177.584 0.016 0.000 1.175 144 A CA 1.726 53.751 52.037 -0.019 0.000 0.628 144 A CB -0.310 18.675 19.000 -0.025 0.000 0.814 144 A HN 0.325 nan 8.150 nan 0.000 0.444 145 K N -0.951 119.449 120.400 0.001 0.000 2.097 145 K HA -0.074 4.248 4.320 0.004 0.000 0.205 145 K C 1.779 178.471 176.600 0.153 0.000 1.050 145 K CA 1.243 57.560 56.287 0.050 0.000 0.938 145 K CB -0.611 31.899 32.500 0.018 0.000 0.718 145 K HN 0.763 nan 8.250 nan 0.000 0.442 146 Y N 1.348 121.622 120.300 -0.042 0.000 2.128 146 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 146 Y C 2.726 178.658 175.900 0.053 0.000 1.154 146 Y CA 1.252 59.351 58.100 -0.001 0.000 1.149 146 Y CB 0.003 38.479 38.460 0.026 0.000 0.976 146 Y HN 0.108 nan 8.280 nan 0.000 0.505 147 K N 0.740 121.265 120.400 0.209 0.000 2.032 147 K HA -0.232 4.091 4.320 0.004 0.000 0.209 147 K C 1.654 178.299 176.600 0.074 0.000 1.048 147 K CA 1.953 58.311 56.287 0.117 0.000 0.927 147 K CB -0.128 32.418 32.500 0.077 0.000 0.712 147 K HN 0.389 nan 8.250 nan 0.000 0.441 148 E N 0.374 120.612 120.200 0.064 0.000 2.153 148 E HA -0.159 4.193 4.350 0.004 0.000 0.194 148 E C 1.845 178.465 176.600 0.033 0.000 0.988 148 E CA 0.919 57.343 56.400 0.039 0.000 0.811 148 E CB 0.005 29.725 29.700 0.032 0.000 0.746 148 E HN 0.345 nan 8.360 nan 0.000 0.466 149 L N -0.560 120.688 121.223 0.043 0.000 2.554 149 L HA 0.105 4.447 4.340 0.004 0.000 0.226 149 L C 1.329 178.210 176.870 0.017 0.000 1.137 149 L CA 0.440 55.291 54.840 0.017 0.000 0.863 149 L CB 0.072 42.128 42.059 -0.006 0.000 0.985 149 L HN 0.288 nan 8.230 nan 0.000 0.451 150 G N -0.716 108.106 108.800 0.037 0.000 2.130 150 G HA2 -0.330 3.632 3.960 0.004 0.000 0.216 150 G HA3 -0.330 3.632 3.960 0.004 0.000 0.216 150 G C -0.270 174.653 174.900 0.038 0.000 0.999 150 G CA -0.320 44.795 45.100 0.024 0.000 0.686 150 G HN 0.261 nan 8.290 nan 0.000 0.515 151 Y N 1.129 121.372 120.300 -0.095 0.000 2.364 151 Y HA 0.584 5.137 4.550 0.005 0.000 0.340 151 Y C 1.378 177.247 175.900 -0.053 0.000 0.975 151 Y CA -0.505 57.509 58.100 -0.142 0.000 1.089 151 Y CB 1.178 39.430 38.460 -0.347 0.000 1.192 151 Y HN 0.199 nan 8.280 nan 0.000 0.454 152 Q N 3.848 123.462 119.800 -0.310 0.000 1.857 152 Q HA 0.185 4.528 4.340 0.004 0.000 0.237 152 Q C 0.484 176.612 176.000 0.214 0.000 1.004 152 Q CA 1.657 57.392 55.803 -0.113 0.000 0.881 152 Q CB -0.346 28.235 28.738 -0.262 0.000 0.946 152 Q HN 1.034 nan 8.270 nan 0.000 0.421 153 G N 0.000 108.984 108.800 0.307 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 153 G CA 0.000 45.456 45.100 0.594 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925