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 1qx6_1_A DATA FIRST_RESID 31 DATA SEQUENCE EDKQERANYE KLQQKFQXLX SKHQAHVRPQ FESLEKINKD IVGWIKLSGT DATA SEQUENCE SLNYPVLQGK TNHDYLNLDF EREHRRKGSI FXDFRNELKN LNHNTILYGH DATA SEQUENCE HVGDNTXFDV LEDYLKQSFY EKHKIIEFDN KYGKYQLQVF SAYKTTTKDN DATA SEQUENCE YIRTDFENDQ DYQQFLDETK RKSVINSDVN VTVKDRIXTL STCEDAYSET DATA SEQUENCE TKRIVVVAKI IKVS 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.620 176.600 0.033 0.000 1.382 31 E CA 0.000 56.411 56.400 0.018 0.000 0.976 31 E CB 0.000 29.708 29.700 0.013 0.000 0.812 32 D N 1.214 121.636 120.400 0.036 0.000 2.309 32 D HA -0.077 4.567 4.640 0.007 0.000 0.212 32 D C 1.245 177.585 176.300 0.066 0.000 0.968 32 D CA 1.054 55.084 54.000 0.050 0.000 0.882 32 D CB 0.173 40.997 40.800 0.041 0.000 0.918 32 D HN -0.014 nan 8.370 nan 0.000 0.503 33 K N -0.168 120.266 120.400 0.058 0.000 2.380 33 K HA 0.103 4.428 4.320 0.007 0.000 0.198 33 K C 1.809 178.450 176.600 0.068 0.000 1.070 33 K CA -0.024 56.303 56.287 0.066 0.000 1.040 33 K CB 0.544 33.075 32.500 0.052 0.000 0.903 33 K HN -0.005 nan 8.250 nan 0.000 0.549 34 Q N 1.184 121.016 119.800 0.053 0.000 2.212 34 Q HA -0.051 4.293 4.340 0.007 0.000 0.199 34 Q C 1.709 177.738 176.000 0.048 0.000 0.950 34 Q CA 0.958 56.786 55.803 0.041 0.000 0.863 34 Q CB 0.432 29.182 28.738 0.019 0.000 0.944 34 Q HN 0.401 nan 8.270 nan 0.000 0.465 35 E N 0.244 120.485 120.200 0.069 0.000 2.110 35 E HA -0.179 4.175 4.350 0.007 0.000 0.193 35 E C 1.775 178.509 176.600 0.225 0.000 0.988 35 E CA 0.808 57.269 56.400 0.102 0.000 0.804 35 E CB 0.175 29.970 29.700 0.159 0.000 0.745 35 E HN 0.197 nan 8.360 nan 0.000 0.458 36 R N -0.174 120.460 120.500 0.223 0.000 2.115 36 R HA 0.009 4.354 4.340 0.007 0.000 0.226 36 R C 2.333 178.755 176.300 0.204 0.000 1.100 36 R CA 0.839 57.096 56.100 0.263 0.000 0.980 36 R CB -0.122 30.286 30.300 0.180 0.000 0.875 36 R HN 0.139 nan 8.270 nan 0.000 0.445 37 A N 1.676 124.576 122.820 0.132 0.000 1.877 37 A HA -0.186 4.138 4.320 0.007 0.000 0.216 37 A C 1.690 179.338 177.584 0.107 0.000 1.186 37 A CA 1.467 53.564 52.037 0.101 0.000 0.620 37 A CB -0.423 18.617 19.000 0.068 0.000 0.822 37 A HN 0.229 nan 8.150 nan 0.000 0.443 38 N N -0.839 117.907 118.700 0.077 0.000 2.058 38 N HA -0.175 4.570 4.740 0.007 0.000 0.191 38 N C 1.648 177.241 175.510 0.138 0.000 1.037 38 N CA 1.874 54.977 53.050 0.088 0.000 0.848 38 N CB -0.730 37.737 38.487 -0.032 0.000 1.021 38 N HN 0.694 nan 8.380 nan 0.000 0.422 39 Y N 1.715 122.189 120.300 0.290 0.000 2.224 39 Y HA -0.099 4.455 4.550 0.006 0.000 0.289 39 Y C 2.511 178.490 175.900 0.132 0.000 1.146 39 Y CA 0.876 59.111 58.100 0.225 0.000 1.182 39 Y CB -0.023 38.586 38.460 0.248 0.000 0.983 39 Y HN 0.160 nan 8.280 nan 0.000 0.524 40 E N 0.436 120.785 120.200 0.248 0.000 2.017 40 E HA -0.222 4.133 4.350 0.007 0.000 0.193 40 E C 2.108 178.785 176.600 0.129 0.000 0.997 40 E CA 1.176 57.672 56.400 0.161 0.000 0.804 40 E CB -0.099 29.676 29.700 0.126 0.000 0.757 40 E HN 0.438 nan 8.360 nan 0.000 0.448 41 K N 0.484 120.954 120.400 0.118 0.000 2.015 41 K HA -0.225 4.099 4.320 0.007 0.000 0.216 41 K C 2.296 178.948 176.600 0.086 0.000 1.052 41 K CA 1.271 57.612 56.287 0.091 0.000 0.937 41 K CB -0.410 32.147 32.500 0.094 0.000 0.719 41 K HN 0.030 nan 8.250 nan 0.000 0.446 42 L N 1.910 123.192 121.223 0.098 0.000 2.042 42 L HA -0.249 4.095 4.340 0.007 0.000 0.210 42 L C 2.336 179.301 176.870 0.159 0.000 1.076 42 L CA 1.694 56.579 54.840 0.075 0.000 0.749 42 L CB -0.374 41.641 42.059 -0.073 0.000 0.893 42 L HN 0.219 nan 8.230 nan 0.000 0.432 43 Q N -1.202 118.735 119.800 0.228 0.000 2.061 43 Q HA -0.281 4.064 4.340 0.007 0.000 0.204 43 Q C 2.243 178.300 176.000 0.095 0.000 0.984 43 Q CA 2.173 58.120 55.803 0.239 0.000 0.846 43 Q CB -0.230 28.629 28.738 0.201 0.000 0.902 43 Q HN 0.639 nan 8.270 nan 0.000 0.421 44 Q N 0.352 120.192 119.800 0.067 0.000 2.124 44 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 44 Q C 1.982 177.967 176.000 -0.025 0.000 0.977 44 Q CA 1.033 56.847 55.803 0.018 0.000 0.850 44 Q CB -0.071 28.682 28.738 0.025 0.000 0.901 44 Q HN 0.212 nan 8.270 nan 0.000 0.429 45 K N 0.334 120.724 120.400 -0.016 0.000 2.026 45 K HA -0.180 4.144 4.320 0.007 0.000 0.208 45 K C 1.881 178.402 176.600 -0.132 0.000 1.048 45 K CA 1.141 57.396 56.287 -0.054 0.000 0.929 45 K CB -0.179 32.305 32.500 -0.026 0.000 0.713 45 K HN 0.073 nan 8.250 nan 0.000 0.439 46 F N 2.382 122.105 119.950 -0.379 0.000 2.095 46 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 46 F C 1.207 176.727 175.800 -0.467 0.000 1.104 46 F CA 1.211 58.825 58.000 -0.643 0.000 1.232 46 F CB -0.277 37.901 39.000 -1.369 0.000 0.987 46 F HN 0.094 nan 8.300 nan 0.000 0.475 52 K N 1.166 121.495 120.400 -0.119 0.000 2.002 52 K HA -0.105 4.219 4.320 0.007 0.000 0.209 52 K C 1.575 178.031 176.600 -0.241 0.000 1.048 52 K CA 2.077 58.243 56.287 -0.202 0.000 0.930 52 K CB -0.170 32.160 32.500 -0.283 0.000 0.714 52 K HN 0.469 nan 8.250 nan 0.000 0.438 53 H N -0.189 118.837 119.070 -0.073 0.000 2.497 53 H HA 0.118 4.674 4.556 0.000 0.000 0.282 53 H C 0.981 176.312 175.328 0.005 0.000 1.003 53 H CA 0.690 56.736 56.048 -0.003 0.000 1.307 53 H CB 0.259 30.022 29.762 0.001 0.000 1.437 53 H HN 0.277 nan 8.280 nan 0.000 0.544 54 Q N -0.709 119.116 119.800 0.042 0.000 2.210 54 Q HA -0.409 3.935 4.340 0.007 0.000 0.400 54 Q C 2.103 178.078 176.000 -0.042 0.000 0.660 54 Q CA 1.632 57.419 55.803 -0.027 0.000 0.981 54 Q CB -1.507 27.208 28.738 -0.038 0.000 2.203 54 Q HN 0.487 nan 8.270 nan 0.000 0.888 55 A N 1.326 124.088 122.820 -0.096 0.000 1.884 55 A HA -0.193 4.131 4.320 0.007 0.000 0.219 55 A C 0.641 178.103 177.584 -0.204 0.000 1.197 55 A CA 1.907 53.825 52.037 -0.198 0.000 0.637 55 A CB -0.971 17.827 19.000 -0.337 0.000 0.827 55 A HN 0.512 nan 8.150 nan 0.000 0.450 56 H N -0.765 118.313 119.070 0.014 0.000 2.848 56 H HA 0.244 4.808 4.556 0.013 0.000 0.341 56 H C 1.226 176.547 175.328 -0.012 0.000 1.060 56 H CA 0.760 56.815 56.048 0.012 0.000 1.444 56 H CB 0.966 30.753 29.762 0.041 0.000 1.446 56 H HN 0.292 nan 8.280 nan 0.000 0.583 57 V N 1.346 121.320 119.914 0.099 0.000 3.572 57 V HA 0.061 4.185 4.120 0.007 0.000 0.260 57 V C 2.320 178.479 176.094 0.108 0.000 1.324 57 V CA 0.080 62.439 62.300 0.098 0.000 1.068 57 V CB -0.054 31.831 31.823 0.105 0.000 0.837 57 V HN 0.416 nan 8.190 nan 0.000 0.450 58 R N 2.484 123.010 120.500 0.043 0.000 2.096 58 R HA -0.074 4.271 4.340 0.007 0.000 0.240 58 R C -0.264 176.010 176.300 -0.044 0.000 1.139 58 R CA 2.805 58.898 56.100 -0.013 0.000 0.952 58 R CB -1.815 28.478 30.300 -0.011 0.000 0.854 58 R HN 0.450 nan 8.270 nan 0.000 0.436 59 P HA -0.108 nan 4.420 nan 0.000 0.217 59 P C 0.647 177.711 177.300 -0.394 0.000 1.151 59 P CA 1.220 64.117 63.100 -0.339 0.000 0.828 59 P CB -0.120 31.180 31.700 -0.667 0.000 0.788 60 Q N -1.174 118.393 119.800 -0.388 0.000 2.084 60 Q HA -0.142 4.202 4.340 0.007 0.000 0.202 60 Q C 1.811 177.594 176.000 -0.360 0.000 0.978 60 Q CA 1.472 57.036 55.803 -0.398 0.000 0.844 60 Q CB -1.101 27.371 28.738 -0.443 0.000 0.898 60 Q HN 0.319 nan 8.270 nan 0.000 0.426 61 F N 1.566 121.473 119.950 -0.072 0.000 2.416 61 F HA 0.053 4.581 4.527 0.002 0.000 0.296 61 F C 2.148 177.926 175.800 -0.037 0.000 1.099 61 F CA 0.511 58.501 58.000 -0.017 0.000 1.427 61 F CB 0.014 38.994 39.000 -0.033 0.000 1.079 61 F HN 0.035 nan 8.300 nan 0.000 0.536 62 E N -0.532 119.703 120.200 0.058 0.000 2.204 62 E HA -0.190 4.164 4.350 0.007 0.000 0.195 62 E C 2.271 178.874 176.600 0.005 0.000 0.990 62 E CA 1.242 57.656 56.400 0.023 0.000 0.821 62 E CB -0.206 29.486 29.700 -0.013 0.000 0.750 62 E HN 0.234 nan 8.360 nan 0.000 0.477 63 S N 0.578 116.253 115.700 -0.042 0.000 2.357 63 S HA -0.043 4.431 4.470 0.007 0.000 0.221 63 S C 1.958 176.548 174.600 -0.016 0.000 1.031 63 S CA 0.521 58.695 58.200 -0.043 0.000 0.982 63 S CB -0.053 63.093 63.200 -0.090 0.000 0.853 63 S HN 0.162 nan 8.310 nan 0.000 0.458 64 L N 1.162 122.364 121.223 -0.035 0.000 2.201 64 L HA -0.018 4.326 4.340 0.007 0.000 0.212 64 L C 2.424 179.340 176.870 0.076 0.000 1.105 64 L CA 1.139 55.986 54.840 0.012 0.000 0.775 64 L CB -0.472 41.579 42.059 -0.014 0.000 0.913 64 L HN 0.400 nan 8.230 nan 0.000 0.440 65 E N 0.086 120.338 120.200 0.086 0.000 2.338 65 E HA -0.188 4.167 4.350 0.007 0.000 0.197 65 E C 1.974 178.623 176.600 0.083 0.000 1.007 65 E CA 0.610 57.070 56.400 0.099 0.000 0.849 65 E CB 0.102 29.860 29.700 0.096 0.000 0.774 65 E HN 0.461 nan 8.360 nan 0.000 0.506 66 K N 0.585 121.025 120.400 0.066 0.000 2.057 66 K HA -0.110 4.214 4.320 0.007 0.000 0.206 66 K C 2.063 178.711 176.600 0.079 0.000 1.050 66 K CA 1.027 57.351 56.287 0.061 0.000 0.935 66 K CB -0.055 32.472 32.500 0.046 0.000 0.715 66 K HN 0.099 nan 8.250 nan 0.000 0.439 67 I N 0.606 121.235 120.570 0.098 0.000 2.142 67 I HA -0.228 3.946 4.170 0.007 0.000 0.240 67 I C 0.829 177.037 176.117 0.151 0.000 1.078 67 I CA 0.783 62.167 61.300 0.139 0.000 1.343 67 I CB -0.115 37.999 38.000 0.191 0.000 1.046 67 I HN 0.198 nan 8.210 nan 0.000 0.405 68 N N 0.173 118.965 118.700 0.155 0.000 2.537 68 N HA 0.065 4.810 4.740 0.007 0.000 0.281 68 N C 0.250 175.837 175.510 0.129 0.000 1.097 68 N CA -0.452 52.690 53.050 0.152 0.000 0.964 68 N CB 1.470 40.076 38.487 0.198 0.000 1.588 68 N HN 0.128 nan 8.380 nan 0.000 0.511 69 K N 1.290 121.758 120.400 0.113 0.000 2.360 69 K HA -0.034 4.290 4.320 0.007 0.000 0.201 69 K C -0.261 176.400 176.600 0.102 0.000 1.046 69 K CA 1.103 57.451 56.287 0.102 0.000 0.945 69 K CB 0.209 32.763 32.500 0.090 0.000 0.750 69 K HN 0.276 nan 8.250 nan 0.000 0.464 70 D N 1.143 121.603 120.400 0.100 0.000 2.349 70 D HA 0.095 4.740 4.640 0.007 0.000 0.224 70 D C 0.232 176.528 176.300 -0.007 0.000 1.029 70 D CA 0.323 54.354 54.000 0.052 0.000 0.879 70 D CB 0.079 40.914 40.800 0.059 0.000 0.906 70 D HN 0.305 nan 8.370 nan 0.000 0.528 71 I N 1.888 122.495 120.570 0.062 0.000 2.347 71 I HA -0.033 4.141 4.170 0.007 0.000 0.294 71 I C 1.457 177.673 176.117 0.166 0.000 1.090 71 I CA -0.264 61.096 61.300 0.100 0.000 1.314 71 I CB 1.290 39.383 38.000 0.155 0.000 1.423 71 I HN -0.201 nan 8.210 nan 0.000 0.503 72 V N 2.772 122.765 119.914 0.132 0.000 3.578 72 V HA 0.637 4.761 4.120 0.007 0.000 0.290 72 V C 0.620 176.719 176.094 0.008 0.000 1.376 72 V CA 0.320 62.678 62.300 0.098 0.000 1.083 72 V CB -0.217 31.666 31.823 0.100 0.000 0.911 72 V HN 0.808 nan 8.190 nan 0.000 0.433 73 G N -1.771 107.121 108.800 0.153 0.000 2.342 73 G HA2 0.397 4.362 3.960 0.007 0.000 0.297 73 G HA3 0.397 4.362 3.960 0.007 0.000 0.297 73 G C -2.615 172.507 174.900 0.369 0.000 1.313 73 G CA -0.412 44.702 45.100 0.023 0.000 0.830 73 G HN 0.228 nan 8.290 nan 0.000 0.506 74 W N 0.330 121.627 121.300 -0.005 0.000 2.998 74 W HA 0.727 5.391 4.660 0.006 0.000 0.335 74 W C -1.857 174.706 176.519 0.074 0.000 1.110 74 W CA -0.944 56.363 57.345 -0.064 0.000 1.230 74 W CB 1.986 31.166 29.460 -0.467 0.000 1.405 74 W HN 0.582 nan 8.180 nan 0.000 0.493 75 I N 5.762 126.321 120.570 -0.018 0.000 2.466 75 I HA 0.441 4.616 4.170 0.007 0.000 0.289 75 I C -1.169 175.065 176.117 0.194 0.000 1.026 75 I CA -0.341 61.110 61.300 0.251 0.000 1.078 75 I CB 1.595 39.749 38.000 0.256 0.000 1.249 75 I HN 0.382 nan 8.210 nan 0.000 0.429 76 K N 6.756 127.354 120.400 0.330 0.000 2.498 76 K HA 0.569 4.893 4.320 0.007 0.000 0.254 76 K C -2.215 174.535 176.600 0.249 0.000 0.933 76 K CA -0.793 55.674 56.287 0.300 0.000 0.806 76 K CB 2.084 34.829 32.500 0.408 0.000 1.301 76 K HN 0.537 nan 8.250 nan 0.000 0.432 77 L N 3.494 124.838 121.223 0.201 0.000 2.406 77 L HA 0.394 4.739 4.340 0.007 0.000 0.270 77 L C -0.829 176.126 176.870 0.142 0.000 0.982 77 L CA -0.087 54.860 54.840 0.179 0.000 0.843 77 L CB 1.559 43.724 42.059 0.177 0.000 1.225 77 L HN 0.678 nan 8.230 nan 0.000 0.412 78 S N 2.897 118.684 115.700 0.144 0.000 2.560 78 S HA 0.513 4.988 4.470 0.007 0.000 0.284 78 S C 1.153 175.829 174.600 0.127 0.000 1.327 78 S CA 0.122 58.394 58.200 0.121 0.000 1.055 78 S CB 0.816 64.077 63.200 0.102 0.000 0.868 78 S HN 2.018 nan 8.310 nan 0.000 0.506 79 G N 1.130 109.992 108.800 0.103 0.000 2.159 79 G HA2 -0.196 3.769 3.960 0.007 0.000 0.256 79 G HA3 -0.196 3.769 3.960 0.007 0.000 0.256 79 G C 0.236 175.195 174.900 0.099 0.000 0.977 79 G CA 0.661 45.828 45.100 0.112 0.000 0.652 79 G HN 1.810 nan 8.290 nan 0.000 0.531 80 T N -3.610 110.988 114.554 0.073 0.000 2.804 80 T HA 0.712 5.066 4.350 0.007 0.000 0.290 80 T C 1.304 176.039 174.700 0.058 0.000 1.099 80 T CA 0.783 62.920 62.100 0.062 0.000 1.011 80 T CB 1.275 70.167 68.868 0.041 0.000 1.291 80 T HN 1.075 nan 8.240 nan 0.000 0.523 81 S N -0.230 115.508 115.700 0.064 0.000 2.593 81 S HA 0.144 4.619 4.470 0.007 0.000 0.217 81 S C 0.710 175.325 174.600 0.025 0.000 0.966 81 S CA -0.389 57.834 58.200 0.038 0.000 0.914 81 S CB -0.685 62.565 63.200 0.082 0.000 0.776 81 S HN 0.669 nan 8.310 nan 0.000 0.523 82 L N 3.392 124.680 121.223 0.108 0.000 2.454 82 L HA 0.527 4.872 4.340 0.007 0.000 0.284 82 L C -0.408 176.486 176.870 0.039 0.000 1.139 82 L CA 0.201 55.154 54.840 0.189 0.000 0.911 82 L CB -0.540 41.672 42.059 0.254 0.000 1.262 82 L HN 0.303 nan 8.230 nan 0.000 0.453 83 N N 3.998 122.528 118.700 -0.283 0.000 2.946 83 N HA 0.242 4.987 4.740 0.007 0.000 0.213 83 N C -1.940 173.170 175.510 -0.667 0.000 1.440 83 N CA -0.337 52.574 53.050 -0.233 0.000 0.745 83 N CB 0.011 38.453 38.487 -0.074 0.000 1.471 83 N HN 0.388 nan 8.380 nan 0.000 0.569 84 Y N 0.275 120.216 120.300 -0.598 0.000 2.638 84 Y HA 0.700 5.253 4.550 0.005 0.000 0.339 84 Y C -2.236 172.593 175.900 -1.785 0.000 1.084 84 Y CA -1.898 55.601 58.100 -1.002 0.000 1.068 84 Y CB 1.854 39.953 38.460 -0.602 0.000 1.294 84 Y HN 0.128 nan 8.280 nan 0.000 0.480 85 P HA 0.257 nan 4.420 nan 0.000 0.284 85 P C -1.078 176.022 177.300 -0.332 0.000 1.258 85 P CA -0.297 62.248 63.100 -0.925 0.000 0.824 85 P CB 2.065 33.471 31.700 -0.490 0.000 1.038 86 V N 3.590 123.438 119.914 -0.110 0.000 2.427 86 V HA 0.275 4.400 4.120 0.007 0.000 0.286 86 V C 0.752 176.860 176.094 0.023 0.000 1.034 86 V CA -0.652 61.650 62.300 0.004 0.000 0.893 86 V CB 1.312 33.229 31.823 0.157 0.000 0.982 86 V HN 0.437 nan 8.190 nan 0.000 0.452 87 L N 3.694 124.909 121.223 -0.014 0.000 2.376 87 L HA 0.682 5.026 4.340 0.007 0.000 0.267 87 L C -0.229 176.633 176.870 -0.012 0.000 1.035 87 L CA -0.358 54.376 54.840 -0.177 0.000 0.800 87 L CB 1.620 43.309 42.059 -0.618 0.000 1.290 87 L HN 0.736 nan 8.230 nan 0.000 0.462 88 Q N -0.449 119.298 119.800 -0.088 0.000 2.364 88 Q HA 0.511 4.855 4.340 0.007 0.000 0.257 88 Q C -1.221 174.869 176.000 0.150 0.000 0.956 88 Q CA -0.330 55.545 55.803 0.119 0.000 0.924 88 Q CB 2.335 31.155 28.738 0.136 0.000 1.413 88 Q HN 0.872 nan 8.270 nan 0.000 0.418 89 G N 1.543 110.494 108.800 0.252 0.000 3.175 89 G HA2 0.315 4.279 3.960 0.007 0.000 0.255 89 G HA3 0.315 4.279 3.960 0.007 0.000 0.255 89 G C -0.088 174.891 174.900 0.132 0.000 1.352 89 G CA -0.508 44.730 45.100 0.230 0.000 1.037 89 G HN 0.603 nan 8.290 nan 0.000 0.556 90 K N -0.959 119.449 120.400 0.013 0.000 2.217 90 K HA 0.061 4.385 4.320 0.007 0.000 0.202 90 K C 1.175 177.609 176.600 -0.276 0.000 1.051 90 K CA 1.387 57.639 56.287 -0.058 0.000 0.952 90 K CB -0.047 32.395 32.500 -0.098 0.000 0.736 90 K HN 0.575 nan 8.250 nan 0.000 0.453 91 T N -3.177 111.171 114.554 -0.342 0.000 2.888 91 T HA 0.229 4.583 4.350 0.007 0.000 0.288 91 T C 0.150 174.727 174.700 -0.206 0.000 1.063 91 T CA -0.924 60.825 62.100 -0.585 0.000 1.010 91 T CB 1.402 69.826 68.868 -0.740 0.000 1.214 91 T HN -0.043 nan 8.240 nan 0.000 0.533 92 N N 0.163 118.855 118.700 -0.013 0.000 2.370 92 N HA 0.040 4.784 4.740 0.007 0.000 0.198 92 N C 0.777 176.303 175.510 0.027 0.000 1.156 92 N CA -0.074 53.124 53.050 0.247 0.000 0.839 92 N CB -0.066 38.635 38.487 0.357 0.000 0.989 92 N HN 0.679 nan 8.380 nan 0.000 0.468 93 H N -3.172 115.805 119.070 -0.156 0.000 3.233 93 H HA 0.226 4.788 4.556 0.009 0.000 0.263 93 H C 0.261 175.411 175.328 -0.297 0.000 1.168 93 H CA -0.228 55.686 56.048 -0.223 0.000 1.159 93 H CB 0.288 29.971 29.762 -0.132 0.000 1.593 93 H HN -0.025 nan 8.280 nan 0.000 0.580 94 D N 1.306 121.368 120.400 -0.564 0.000 2.104 94 D HA -0.136 4.509 4.640 0.007 0.000 0.194 94 D C 0.499 176.437 176.300 -0.603 0.000 0.994 94 D CA 1.492 55.188 54.000 -0.506 0.000 0.830 94 D CB -0.063 40.527 40.800 -0.350 0.000 0.959 94 D HN 0.400 nan 8.370 nan 0.000 0.452 95 Y N 0.050 120.014 120.300 -0.560 0.000 2.607 95 Y HA 0.298 4.853 4.550 0.008 0.000 0.266 95 Y C 1.516 177.130 175.900 -0.476 0.000 1.178 95 Y CA -0.349 57.475 58.100 -0.459 0.000 1.226 95 Y CB 0.186 38.455 38.460 -0.319 0.000 1.144 95 Y HN -0.033 nan 8.280 nan 0.000 0.528 96 L N 0.110 121.081 121.223 -0.420 0.000 1.989 96 L HA -0.269 4.075 4.340 0.007 0.000 0.211 96 L C 0.381 177.298 176.870 0.078 0.000 1.071 96 L CA 2.037 56.829 54.840 -0.079 0.000 0.749 96 L CB -0.120 41.938 42.059 -0.002 0.000 0.890 96 L HN 0.360 nan 8.230 nan 0.000 0.431 97 N N -1.015 117.661 118.700 -0.040 0.000 2.467 97 N HA 0.324 5.068 4.740 0.007 0.000 0.278 97 N C -1.151 174.265 175.510 -0.157 0.000 1.306 97 N CA -0.204 52.813 53.050 -0.056 0.000 0.905 97 N CB 0.757 39.246 38.487 0.003 0.000 1.236 97 N HN 0.117 nan 8.380 nan 0.000 0.509 98 L N 0.428 121.555 121.223 -0.160 0.000 2.431 98 L HA 0.423 4.768 4.340 0.007 0.000 0.266 98 L C -0.620 176.261 176.870 0.019 0.000 0.978 98 L CA -1.181 53.537 54.840 -0.203 0.000 0.822 98 L CB 1.804 43.613 42.059 -0.417 0.000 1.310 98 L HN 0.130 nan 8.230 nan 0.000 0.409 99 D N 0.641 121.026 120.400 -0.026 0.000 2.478 99 D HA 0.089 4.734 4.640 0.007 0.000 0.274 99 D C 0.942 177.282 176.300 0.067 0.000 1.234 99 D CA -0.435 53.584 54.000 0.031 0.000 1.069 99 D CB 0.302 40.992 40.800 -0.183 0.000 1.113 99 D HN 0.452 nan 8.370 nan 0.000 0.571 100 F N -1.235 118.784 119.950 0.114 0.000 2.408 100 F HA 0.049 4.579 4.527 0.006 0.000 0.300 100 F C 1.387 177.247 175.800 0.101 0.000 1.090 100 F CA 0.905 58.964 58.000 0.100 0.000 1.427 100 F CB -0.733 38.306 39.000 0.066 0.000 1.070 100 F HN 0.454 nan 8.300 nan 0.000 0.549 101 E N 1.050 120.963 120.200 -0.478 0.000 2.499 101 E HA 0.166 4.521 4.350 0.007 0.000 0.199 101 E C 0.104 176.624 176.600 -0.134 0.000 1.016 101 E CA -0.504 55.754 56.400 -0.237 0.000 0.933 101 E CB -0.262 29.202 29.700 -0.394 0.000 1.050 101 E HN 0.496 nan 8.360 nan 0.000 0.462 102 R N 0.792 121.242 120.500 -0.084 0.000 3.423 102 R HA -0.104 4.241 4.340 0.007 0.000 0.271 102 R C -0.705 175.490 176.300 -0.174 0.000 1.093 102 R CA 0.711 56.740 56.100 -0.118 0.000 0.730 102 R CB -1.484 28.772 30.300 -0.074 0.000 1.190 102 R HN 0.306 nan 8.270 nan 0.000 0.437 103 E N 0.652 120.737 120.200 -0.191 0.000 2.202 103 E HA 0.219 4.573 4.350 0.007 0.000 0.272 103 E C -0.342 176.161 176.600 -0.162 0.000 0.951 103 E CA -0.894 55.429 56.400 -0.129 0.000 0.813 103 E CB 0.839 30.460 29.700 -0.133 0.000 1.151 103 E HN 0.146 nan 8.360 nan 0.000 0.398 104 H N 1.906 120.925 119.070 -0.086 0.000 2.803 104 H HA 0.271 4.832 4.556 0.008 0.000 0.330 104 H C -0.029 175.261 175.328 -0.064 0.000 1.057 104 H CA 0.394 56.398 56.048 -0.073 0.000 1.458 104 H CB 0.535 30.260 29.762 -0.062 0.000 1.470 104 H HN -0.004 nan 8.280 nan 0.000 0.560 105 R N 1.871 122.374 120.500 0.005 0.000 2.604 105 R HA 0.166 4.510 4.340 0.007 0.000 0.270 105 R C 0.830 177.098 176.300 -0.053 0.000 1.052 105 R CA -0.832 55.260 56.100 -0.013 0.000 0.902 105 R CB 1.507 31.797 30.300 -0.018 0.000 1.233 105 R HN 0.659 nan 8.270 nan 0.000 0.455 106 R N 1.384 121.846 120.500 -0.064 0.000 2.152 106 R HA -0.036 4.309 4.340 0.007 0.000 0.232 106 R C 0.593 176.678 176.300 -0.359 0.000 1.117 106 R CA 1.532 57.555 56.100 -0.129 0.000 0.981 106 R CB 0.293 30.547 30.300 -0.077 0.000 0.870 106 R HN 0.379 nan 8.270 nan 0.000 0.451 107 K N -0.392 119.836 120.400 -0.287 0.000 2.444 107 K HA 0.082 4.406 4.320 0.007 0.000 0.193 107 K C 1.063 177.508 176.600 -0.258 0.000 1.024 107 K CA 0.357 56.407 56.287 -0.395 0.000 1.077 107 K CB 0.458 32.874 32.500 -0.139 0.000 0.833 107 K HN 0.387 nan 8.250 nan 0.000 0.517 108 G N 1.405 110.120 108.800 -0.141 0.000 2.685 108 G HA2 -0.331 3.633 3.960 0.007 0.000 0.329 108 G HA3 -0.331 3.633 3.960 0.007 0.000 0.329 108 G C 0.047 175.014 174.900 0.111 0.000 1.271 108 G CA 0.556 45.667 45.100 0.018 0.000 1.003 108 G HN 0.359 nan 8.290 nan 0.000 0.549 109 S N -1.288 114.525 115.700 0.187 0.000 2.705 109 S HA 0.640 5.115 4.470 0.007 0.000 0.280 109 S C -0.695 173.981 174.600 0.127 0.000 1.174 109 S CA -0.622 57.668 58.200 0.151 0.000 0.823 109 S CB 1.558 64.894 63.200 0.226 0.000 1.162 109 S HN 0.715 nan 8.310 nan 0.000 0.487 110 I N 3.314 123.836 120.570 -0.080 0.000 2.325 110 I HA 0.433 4.607 4.170 0.007 0.000 0.291 110 I C -0.452 175.700 176.117 0.059 0.000 1.019 110 I CA -0.121 61.035 61.300 -0.239 0.000 1.302 110 I CB -0.447 37.254 38.000 -0.499 0.000 1.401 110 I HN 0.649 nan 8.210 nan 0.000 0.485 114 F N 3.142 123.215 119.950 0.205 0.000 2.494 114 F HA 0.097 4.627 4.527 0.005 0.000 0.298 114 F C 1.702 177.547 175.800 0.075 0.000 1.106 114 F CA 0.710 58.785 58.000 0.125 0.000 1.452 114 F CB -0.205 38.849 39.000 0.090 0.000 1.085 114 F HN 0.161 nan 8.300 nan 0.000 0.569 115 R N 0.443 120.550 120.500 -0.656 0.000 2.140 115 R HA 0.046 4.390 4.340 0.007 0.000 0.213 115 R C 0.558 176.729 176.300 -0.215 0.000 1.059 115 R CA 0.211 56.000 56.100 -0.518 0.000 1.000 115 R CB -0.402 29.524 30.300 -0.624 0.000 0.910 115 R HN 0.229 nan 8.270 nan 0.000 0.455 116 N N 1.875 120.482 118.700 -0.155 0.000 2.344 116 N HA -0.045 4.700 4.740 0.007 0.000 0.236 116 N C -0.245 175.239 175.510 -0.044 0.000 1.279 116 N CA 0.729 53.721 53.050 -0.097 0.000 0.882 116 N CB 0.482 38.918 38.487 -0.085 0.000 1.110 116 N HN 0.063 nan 8.380 nan 0.000 0.436 117 E N 1.530 121.702 120.200 -0.045 0.000 2.166 117 E HA 0.158 4.512 4.350 0.007 0.000 0.275 117 E C 0.747 177.354 176.600 0.011 0.000 0.941 117 E CA -0.608 55.780 56.400 -0.021 0.000 0.784 117 E CB 1.448 31.118 29.700 -0.049 0.000 1.115 117 E HN 0.286 nan 8.360 nan 0.000 0.399 118 L N 2.537 123.793 121.223 0.055 0.000 2.034 118 L HA -0.042 4.302 4.340 0.007 0.000 0.203 118 L C 2.243 179.168 176.870 0.091 0.000 1.074 118 L CA 1.525 56.447 54.840 0.138 0.000 0.748 118 L CB -1.352 40.850 42.059 0.238 0.000 0.905 118 L HN 0.575 nan 8.230 nan 0.000 0.439 119 K N 0.363 120.688 120.400 -0.124 0.000 1.969 119 K HA -0.135 4.189 4.320 0.007 0.000 0.223 119 K C 0.354 176.830 176.600 -0.207 0.000 1.048 119 K CA 1.399 57.386 56.287 -0.500 0.000 0.983 119 K CB 0.015 32.218 32.500 -0.494 0.000 0.738 119 K HN 0.277 nan 8.250 nan 0.000 0.446 120 N N 1.895 120.518 118.700 -0.128 0.000 2.546 120 N HA 0.155 4.899 4.740 0.007 0.000 0.238 120 N C -0.650 174.835 175.510 -0.041 0.000 0.984 120 N CA -0.145 52.870 53.050 -0.059 0.000 0.935 120 N CB 1.014 39.463 38.487 -0.063 0.000 1.122 120 N HN 0.174 nan 8.380 nan 0.000 0.510 121 L N 1.855 123.068 121.223 -0.017 0.000 2.536 121 L HA -0.102 4.243 4.340 0.007 0.000 0.294 121 L C 1.106 177.947 176.870 -0.048 0.000 1.257 121 L CA 0.522 55.337 54.840 -0.040 0.000 0.850 121 L CB 0.109 42.136 42.059 -0.053 0.000 1.105 121 L HN 0.407 nan 8.230 nan 0.000 0.517 122 N N -0.708 117.948 118.700 -0.073 0.000 2.418 122 N HA 0.132 4.876 4.740 0.007 0.000 0.283 122 N C 0.855 176.349 175.510 -0.027 0.000 1.267 122 N CA -0.637 52.346 53.050 -0.113 0.000 0.975 122 N CB 0.461 38.865 38.487 -0.139 0.000 1.167 122 N HN 0.489 nan 8.380 nan 0.000 0.581 123 H N -1.168 117.827 119.070 -0.126 0.000 2.389 123 H HA -0.021 4.539 4.556 0.007 0.000 0.299 123 H C -0.044 175.260 175.328 -0.039 0.000 1.081 123 H CA 0.675 56.617 56.048 -0.177 0.000 1.345 123 H CB 0.229 29.707 29.762 -0.472 0.000 1.393 123 H HN 0.329 nan 8.280 nan 0.000 0.520 124 N N 0.285 119.048 118.700 0.105 0.000 2.504 124 N HA 0.074 4.819 4.740 0.007 0.000 0.280 124 N C -1.633 173.857 175.510 -0.033 0.000 1.052 124 N CA -0.281 52.816 53.050 0.078 0.000 0.887 124 N CB 1.441 40.002 38.487 0.124 0.000 1.323 124 N HN -0.140 nan 8.380 nan 0.000 0.509 125 T N 4.098 118.605 114.554 -0.078 0.000 2.733 125 T HA 0.435 4.789 4.350 0.007 0.000 0.294 125 T C 0.230 174.810 174.700 -0.200 0.000 0.956 125 T CA -0.190 61.816 62.100 -0.156 0.000 0.987 125 T CB 0.047 68.781 68.868 -0.223 0.000 0.920 125 T HN 0.334 nan 8.240 nan 0.000 0.470 126 I N 3.851 124.284 120.570 -0.228 0.000 2.428 126 I HA 0.482 4.657 4.170 0.007 0.000 0.296 126 I C -0.426 175.396 176.117 -0.491 0.000 0.985 126 I CA -0.583 60.494 61.300 -0.373 0.000 1.260 126 I CB 1.162 38.894 38.000 -0.447 0.000 1.389 126 I HN 0.329 nan 8.210 nan 0.000 0.484 127 L N 6.645 127.516 121.223 -0.586 0.000 2.408 127 L HA 0.566 4.911 4.340 0.007 0.000 0.268 127 L C -1.241 175.319 176.870 -0.517 0.000 0.986 127 L CA -0.494 54.083 54.840 -0.439 0.000 0.820 127 L CB 1.581 43.543 42.059 -0.162 0.000 1.303 127 L HN 0.369 nan 8.230 nan 0.000 0.411 128 Y N 1.044 121.132 120.300 -0.353 0.000 2.570 128 Y HA 0.899 5.453 4.550 0.006 0.000 0.345 128 Y C 0.594 176.274 175.900 -0.367 0.000 1.014 128 Y CA -0.988 56.897 58.100 -0.357 0.000 1.063 128 Y CB 2.547 40.530 38.460 -0.794 0.000 1.272 128 Y HN 0.603 nan 8.280 nan 0.000 0.477 129 G N -0.152 108.706 108.800 0.096 0.000 2.616 129 G HA2 0.372 4.337 3.960 0.007 0.000 0.294 129 G HA3 0.372 4.337 3.960 0.007 0.000 0.294 129 G C -2.132 172.837 174.900 0.115 0.000 1.489 129 G CA -0.964 44.066 45.100 -0.117 0.000 0.836 129 G HN 0.621 nan 8.290 nan 0.000 0.527 130 H N -0.231 118.867 119.070 0.047 0.000 2.745 130 H HA 0.442 5.002 4.556 0.007 0.000 0.373 130 H C 0.185 175.628 175.328 0.192 0.000 1.226 130 H CA 0.729 56.849 56.048 0.119 0.000 1.435 130 H CB 0.765 30.570 29.762 0.071 0.000 1.461 130 H HN 0.570 nan 8.280 nan 0.000 0.616 131 H N 1.994 121.173 119.070 0.183 0.000 2.514 131 H HA 0.214 4.774 4.556 0.007 0.000 0.226 131 H C 0.223 175.615 175.328 0.107 0.000 1.421 131 H CA -0.346 55.772 56.048 0.117 0.000 1.394 131 H CB 0.218 30.022 29.762 0.070 0.000 1.701 131 H HN 0.477 nan 8.280 nan 0.000 0.515 132 V N 0.180 120.181 119.914 0.146 0.000 3.461 132 V HA 0.305 4.429 4.120 0.007 0.000 0.267 132 V C 1.246 177.327 176.094 -0.022 0.000 1.186 132 V CA 1.084 63.408 62.300 0.040 0.000 1.154 132 V CB -0.123 31.737 31.823 0.061 0.000 0.802 132 V HN 0.736 nan 8.190 nan 0.000 0.474 133 G N 2.017 110.821 108.800 0.006 0.000 2.248 133 G HA2 -0.190 3.774 3.960 0.007 0.000 0.252 133 G HA3 -0.190 3.774 3.960 0.007 0.000 0.252 133 G C -0.099 174.825 174.900 0.040 0.000 1.085 133 G CA 0.391 45.494 45.100 0.006 0.000 0.845 133 G HN 0.996 nan 8.290 nan 0.000 0.494 134 D N -0.893 119.547 120.400 0.067 0.000 2.692 134 D HA 0.230 4.874 4.640 0.007 0.000 0.290 134 D C 0.479 176.824 176.300 0.075 0.000 1.455 134 D CA -0.453 53.583 54.000 0.061 0.000 0.796 134 D CB -0.627 40.206 40.800 0.055 0.000 1.131 134 D HN 0.400 nan 8.370 nan 0.000 0.467 135 N N 0.205 118.957 118.700 0.087 0.000 2.756 135 N HA -0.187 4.558 4.740 0.007 0.000 0.248 135 N C -0.946 174.633 175.510 0.115 0.000 1.062 135 N CA 1.525 54.629 53.050 0.090 0.000 0.696 135 N CB -1.350 37.180 38.487 0.072 0.000 0.946 135 N HN 0.682 nan 8.380 nan 0.000 0.548 139 D N 0.086 120.584 120.400 0.164 0.000 2.144 139 D HA -0.080 4.564 4.640 0.007 0.000 0.200 139 D C 2.381 178.647 176.300 -0.058 0.000 0.978 139 D CA 1.132 55.195 54.000 0.105 0.000 0.833 139 D CB 0.255 41.165 40.800 0.184 0.000 0.961 139 D HN 0.236 nan 8.370 nan 0.000 0.470 140 V N 1.239 121.150 119.914 -0.004 0.000 2.867 140 V HA -0.176 3.948 4.120 0.007 0.000 0.260 140 V C 2.249 178.249 176.094 -0.156 0.000 1.099 140 V CA 0.836 63.080 62.300 -0.093 0.000 1.122 140 V CB -0.382 31.457 31.823 0.026 0.000 0.708 140 V HN 0.194 nan 8.190 nan 0.000 0.490 141 L N -0.197 120.927 121.223 -0.166 0.000 2.131 141 L HA -0.206 4.138 4.340 0.007 0.000 0.210 141 L C 2.516 179.267 176.870 -0.198 0.000 1.092 141 L CA 2.208 56.934 54.840 -0.190 0.000 0.759 141 L CB -0.624 41.181 42.059 -0.422 0.000 0.903 141 L HN 0.472 nan 8.230 nan 0.000 0.435 142 E N 0.336 120.358 120.200 -0.296 0.000 2.160 142 E HA -0.249 4.105 4.350 0.007 0.000 0.195 142 E C 1.550 178.006 176.600 -0.241 0.000 0.991 142 E CA 1.294 57.554 56.400 -0.233 0.000 0.810 142 E CB 0.132 29.732 29.700 -0.166 0.000 0.742 142 E HN 0.463 nan 8.360 nan 0.000 0.466 143 D N -0.185 119.951 120.400 -0.441 0.000 2.178 143 D HA -0.183 4.462 4.640 0.007 0.000 0.201 143 D C 1.289 177.236 176.300 -0.588 0.000 0.980 143 D CA 0.968 54.477 54.000 -0.817 0.000 0.842 143 D CB -0.303 39.370 40.800 -1.878 0.000 0.948 143 D HN 0.395 nan 8.370 nan 0.000 0.472 144 Y N 0.730 120.861 120.300 -0.282 0.000 2.680 144 Y HA -0.009 4.545 4.550 0.007 0.000 0.303 144 Y C 2.195 178.110 175.900 0.026 0.000 1.166 144 Y CA 0.106 58.252 58.100 0.076 0.000 1.344 144 Y CB -0.145 38.346 38.460 0.051 0.000 1.002 144 Y HN -0.038 nan 8.280 nan 0.000 0.537 145 L N -0.389 120.871 121.223 0.062 0.000 2.395 145 L HA -0.049 4.295 4.340 0.007 0.000 0.218 145 L C 0.428 177.334 176.870 0.060 0.000 1.130 145 L CA 0.749 55.609 54.840 0.033 0.000 0.826 145 L CB -0.143 41.905 42.059 -0.019 0.000 0.941 145 L HN -0.006 nan 8.230 nan 0.000 0.451 146 K N 0.220 120.671 120.400 0.085 0.000 2.227 146 K HA 0.107 4.431 4.320 0.007 0.000 0.280 146 K C 0.468 177.188 176.600 0.199 0.000 1.041 146 K CA -0.288 56.068 56.287 0.114 0.000 0.905 146 K CB 1.813 34.376 32.500 0.105 0.000 1.068 146 K HN -0.198 nan 8.250 nan 0.000 0.470 147 Q N 1.938 121.834 119.800 0.160 0.000 2.096 147 Q HA -0.213 4.132 4.340 0.007 0.000 0.204 147 Q C 2.004 178.143 176.000 0.231 0.000 0.982 147 Q CA 2.172 58.098 55.803 0.204 0.000 0.850 147 Q CB -0.218 28.596 28.738 0.126 0.000 0.901 147 Q HN 0.703 nan 8.270 nan 0.000 0.422 148 S N -0.934 114.861 115.700 0.158 0.000 2.369 148 S HA -0.238 4.237 4.470 0.007 0.000 0.225 148 S C 1.693 176.358 174.600 0.108 0.000 1.043 148 S CA 1.608 59.875 58.200 0.112 0.000 1.074 148 S CB -0.806 62.452 63.200 0.096 0.000 0.962 148 S HN 0.584 nan 8.310 nan 0.000 0.433 149 F N 0.993 120.966 119.950 0.038 0.000 2.126 149 F HA -0.136 4.395 4.527 0.006 0.000 0.299 149 F C 2.117 177.923 175.800 0.010 0.000 1.096 149 F CA 2.089 60.104 58.000 0.025 0.000 1.255 149 F CB -0.886 38.091 39.000 -0.040 0.000 0.997 149 F HN 0.484 nan 8.300 nan 0.000 0.479 150 Y N 1.369 121.761 120.300 0.153 0.000 2.128 150 Y HA -0.261 4.294 4.550 0.007 0.000 0.284 150 Y C 2.376 178.294 175.900 0.030 0.000 1.154 150 Y CA 2.159 60.358 58.100 0.166 0.000 1.149 150 Y CB -0.744 37.867 38.460 0.252 0.000 0.976 150 Y HN 0.073 nan 8.280 nan 0.000 0.505 151 E N 0.908 121.016 120.200 -0.153 0.000 2.049 151 E HA -0.242 4.113 4.350 0.007 0.000 0.198 151 E C 1.962 178.329 176.600 -0.389 0.000 1.007 151 E CA 1.994 58.238 56.400 -0.260 0.000 0.809 151 E CB -0.349 29.317 29.700 -0.057 0.000 0.749 151 E HN 0.590 nan 8.360 nan 0.000 0.450 152 K N -0.176 119.952 120.400 -0.453 0.000 2.504 152 K HA -0.051 4.273 4.320 0.007 0.000 0.195 152 K C 0.498 176.511 176.600 -0.978 0.000 1.036 152 K CA 0.551 56.432 56.287 -0.677 0.000 0.984 152 K CB 0.102 32.134 32.500 -0.780 0.000 0.788 152 K HN 0.214 nan 8.250 nan 0.000 0.488 153 H N -0.295 118.466 119.070 -0.514 0.000 2.901 153 H HA 0.172 4.732 4.556 0.007 0.000 0.227 153 H C 0.063 175.275 175.328 -0.192 0.000 1.390 153 H CA -0.219 55.592 56.048 -0.396 0.000 1.120 153 H CB 0.469 29.828 29.762 -0.672 0.000 2.131 153 H HN 0.046 nan 8.280 nan 0.000 0.549 154 K N 0.416 120.680 120.400 -0.227 0.000 2.360 154 K HA 0.032 4.357 4.320 0.007 0.000 0.201 154 K C 0.502 177.129 176.600 0.045 0.000 1.046 154 K CA 0.872 57.035 56.287 -0.206 0.000 0.945 154 K CB 0.760 33.102 32.500 -0.263 0.000 0.750 154 K HN 0.162 nan 8.250 nan 0.000 0.464 155 I N 1.326 121.944 120.570 0.080 0.000 2.545 155 I HA 0.350 4.524 4.170 0.007 0.000 0.292 155 I C -0.442 175.774 176.117 0.165 0.000 1.040 155 I CA -0.891 60.481 61.300 0.120 0.000 1.068 155 I CB 1.908 39.962 38.000 0.091 0.000 1.251 155 I HN -0.080 nan 8.210 nan 0.000 0.424 156 I N 4.454 125.129 120.570 0.175 0.000 2.509 156 I HA 0.317 4.491 4.170 0.007 0.000 0.293 156 I C 0.044 176.299 176.117 0.230 0.000 1.020 156 I CA -0.712 60.708 61.300 0.201 0.000 1.088 156 I CB 2.249 40.355 38.000 0.177 0.000 1.267 156 I HN 0.471 nan 8.210 nan 0.000 0.430 157 E N 4.982 125.339 120.200 0.261 0.000 2.283 157 E HA 0.384 4.738 4.350 0.007 0.000 0.278 157 E C -1.375 175.477 176.600 0.420 0.000 1.027 157 E CA -0.298 56.286 56.400 0.308 0.000 0.843 157 E CB 1.708 31.578 29.700 0.284 0.000 1.062 157 E HN 0.317 nan 8.360 nan 0.000 0.401 158 F N 3.172 123.286 119.950 0.274 0.000 2.557 158 F HA 0.330 4.865 4.527 0.014 0.000 0.316 158 F C -1.412 174.615 175.800 0.379 0.000 1.141 158 F CA -0.676 57.495 58.000 0.286 0.000 0.922 158 F CB 1.356 40.467 39.000 0.186 0.000 1.194 158 F HN 0.312 nan 8.300 nan 0.000 0.443 159 D N 4.294 124.495 120.400 -0.330 0.000 2.601 159 D HA 0.368 5.012 4.640 0.007 0.000 0.230 159 D C -1.312 174.608 176.300 -0.633 0.000 1.106 159 D CA -0.346 53.553 54.000 -0.168 0.000 0.873 159 D CB 2.345 43.346 40.800 0.336 0.000 1.515 159 D HN 0.651 nan 8.370 nan 0.000 0.468 160 N N -1.367 116.883 118.700 -0.749 0.000 3.243 160 N HA 0.101 4.845 4.740 0.007 0.000 0.280 160 N C 0.266 175.125 175.510 -1.085 0.000 1.545 160 N CA -0.797 51.383 53.050 -1.450 0.000 0.854 160 N CB 1.292 39.379 38.487 -0.666 0.000 1.612 160 N HN 0.138 nan 8.380 nan 0.000 0.577 161 K N -1.191 118.630 120.400 -0.965 0.000 2.360 161 K HA -0.085 4.239 4.320 0.007 0.000 0.201 161 K C -0.046 176.155 176.600 -0.665 0.000 1.046 161 K CA 1.439 57.330 56.287 -0.659 0.000 0.940 161 K CB -0.214 31.823 32.500 -0.771 0.000 0.748 161 K HN 0.609 nan 8.250 nan 0.000 0.465 162 Y N -1.102 119.163 120.300 -0.058 0.000 2.481 162 Y HA 0.315 4.877 4.550 0.021 0.000 0.247 162 Y C 0.708 176.603 175.900 -0.009 0.000 1.151 162 Y CA -0.258 57.850 58.100 0.013 0.000 1.238 162 Y CB 1.685 40.182 38.460 0.062 0.000 1.179 162 Y HN 0.076 nan 8.280 nan 0.000 0.524 163 G N 0.087 108.898 108.800 0.018 0.000 2.328 163 G HA2 0.220 4.185 3.960 0.007 0.000 0.299 163 G HA3 0.220 4.185 3.960 0.007 0.000 0.299 163 G C -1.830 172.888 174.900 -0.303 0.000 1.435 163 G CA -1.258 43.730 45.100 -0.186 0.000 0.865 163 G HN -0.136 nan 8.290 nan 0.000 0.601 164 K N 0.048 120.228 120.400 -0.366 0.000 2.159 164 K HA 0.618 4.942 4.320 0.007 0.000 0.266 164 K C -1.346 175.042 176.600 -0.353 0.000 0.975 164 K CA -0.427 55.741 56.287 -0.197 0.000 0.865 164 K CB 1.723 34.181 32.500 -0.071 0.000 1.087 164 K HN 0.483 nan 8.250 nan 0.000 0.446 165 Y N 0.218 120.606 120.300 0.146 0.000 2.576 165 Y HA 0.272 4.824 4.550 0.004 0.000 0.346 165 Y C -0.163 175.862 175.900 0.208 0.000 1.018 165 Y CA -0.957 57.264 58.100 0.200 0.000 1.050 165 Y CB 2.162 40.813 38.460 0.318 0.000 1.280 165 Y HN 0.439 nan 8.280 nan 0.000 0.474 166 Q N 1.845 121.851 119.800 0.343 0.000 2.330 166 Q HA 0.520 4.864 4.340 0.007 0.000 0.269 166 Q C -2.029 174.107 176.000 0.227 0.000 1.022 166 Q CA -0.987 54.964 55.803 0.246 0.000 0.796 166 Q CB 1.275 30.114 28.738 0.168 0.000 1.271 166 Q HN 0.623 nan 8.270 nan 0.000 0.450 167 L N 3.782 125.126 121.223 0.203 0.000 2.260 167 L HA 0.314 4.658 4.340 0.007 0.000 0.289 167 L C -0.339 176.616 176.870 0.141 0.000 1.057 167 L CA 0.425 55.353 54.840 0.148 0.000 0.811 167 L CB 1.414 43.536 42.059 0.105 0.000 1.184 167 L HN 0.641 nan 8.230 nan 0.000 0.429 168 Q N 2.576 122.470 119.800 0.157 0.000 2.421 168 Q HA 0.348 4.692 4.340 0.007 0.000 0.242 168 Q C -0.675 175.477 176.000 0.252 0.000 1.024 168 Q CA -0.507 55.406 55.803 0.183 0.000 0.891 168 Q CB 1.332 30.168 28.738 0.163 0.000 1.222 168 Q HN 0.390 nan 8.270 nan 0.000 0.483 169 V N 4.816 124.864 119.914 0.223 0.000 2.599 169 V HA -0.066 4.059 4.120 0.007 0.000 0.300 169 V C 0.467 176.772 176.094 0.353 0.000 1.034 169 V CA 1.006 63.419 62.300 0.189 0.000 1.115 169 V CB -0.171 31.745 31.823 0.155 0.000 0.934 169 V HN 0.796 nan 8.190 nan 0.000 0.485 170 F N 1.856 121.814 119.950 0.013 0.000 2.925 170 F HA 0.576 5.107 4.527 0.006 0.000 0.355 170 F C 0.295 176.016 175.800 -0.133 0.000 1.073 170 F CA -0.121 57.846 58.000 -0.054 0.000 1.127 170 F CB 0.380 39.364 39.000 -0.027 0.000 1.123 170 F HN 0.390 nan 8.300 nan 0.000 0.551 171 S N 0.988 116.328 115.700 -0.600 0.000 2.566 171 S HA 0.830 5.304 4.470 0.007 0.000 0.273 171 S C -1.437 172.948 174.600 -0.359 0.000 1.157 171 S CA 0.109 58.048 58.200 -0.435 0.000 0.938 171 S CB 1.338 64.233 63.200 -0.508 0.000 1.087 171 S HN 0.846 nan 8.310 nan 0.000 0.474 172 A N 3.403 126.108 122.820 -0.193 0.000 2.427 172 A HA 0.890 5.214 4.320 0.007 0.000 0.298 172 A C -1.399 176.140 177.584 -0.076 0.000 1.036 172 A CA -0.653 51.249 52.037 -0.226 0.000 0.701 172 A CB 0.831 19.761 19.000 -0.116 0.000 1.250 172 A HN 1.665 nan 8.150 nan 0.000 0.412 173 Y N -0.572 119.602 120.300 -0.210 0.000 2.677 173 Y HA 0.713 5.267 4.550 0.008 0.000 0.334 173 Y C -0.905 174.892 175.900 -0.172 0.000 1.196 173 Y CA -1.293 56.704 58.100 -0.171 0.000 1.059 173 Y CB 0.878 39.233 38.460 -0.175 0.000 1.315 173 Y HN 0.523 nan 8.280 nan 0.000 0.455 174 K N 0.895 121.343 120.400 0.081 0.000 2.110 174 K HA 0.694 5.019 4.320 0.007 0.000 0.263 174 K C -0.911 175.772 176.600 0.139 0.000 0.975 174 K CA -0.857 55.440 56.287 0.016 0.000 0.895 174 K CB 1.963 34.473 32.500 0.016 0.000 1.060 174 K HN 0.821 nan 8.250 nan 0.000 0.448 175 T N -0.240 114.360 114.554 0.076 0.000 2.883 175 T HA 0.247 4.601 4.350 0.007 0.000 0.301 175 T C 0.158 174.922 174.700 0.106 0.000 1.158 175 T CA -0.438 61.741 62.100 0.132 0.000 1.007 175 T CB 1.803 70.797 68.868 0.210 0.000 1.186 175 T HN 0.501 nan 8.240 nan 0.000 0.499 176 T N 1.442 116.062 114.554 0.110 0.000 3.000 176 T HA 0.200 4.555 4.350 0.007 0.000 0.248 176 T C 1.000 175.769 174.700 0.115 0.000 1.034 176 T CA 0.766 62.921 62.100 0.092 0.000 1.060 176 T CB -0.001 68.903 68.868 0.061 0.000 0.983 176 T HN 0.902 nan 8.240 nan 0.000 0.482 177 T N 0.837 115.479 114.554 0.146 0.000 2.856 177 T HA 0.205 4.559 4.350 0.007 0.000 0.306 177 T C 0.807 175.619 174.700 0.187 0.000 1.062 177 T CA -0.311 61.875 62.100 0.144 0.000 1.083 177 T CB 0.735 69.694 68.868 0.152 0.000 0.984 177 T HN -0.063 nan 8.240 nan 0.000 0.542 178 K N 0.718 121.167 120.400 0.082 0.000 2.373 178 K HA 0.205 4.530 4.320 0.007 0.000 0.200 178 K C 0.044 176.548 176.600 -0.159 0.000 1.054 178 K CA 0.095 56.390 56.287 0.013 0.000 1.065 178 K CB 0.310 32.815 32.500 0.008 0.000 0.886 178 K HN 0.900 nan 8.250 nan 0.000 0.546 179 D N -1.095 119.221 120.400 -0.140 0.000 2.726 179 D HA 0.172 4.816 4.640 0.007 0.000 0.241 179 D C 0.649 176.859 176.300 -0.149 0.000 1.150 179 D CA -0.423 53.463 54.000 -0.190 0.000 1.089 179 D CB 0.298 41.053 40.800 -0.076 0.000 1.260 179 D HN -0.119 nan 8.370 nan 0.000 0.637 180 N N -1.961 116.725 118.700 -0.023 0.000 2.568 180 N HA -0.389 4.355 4.740 0.007 0.000 0.218 180 N C 0.950 176.686 175.510 0.376 0.000 0.244 180 N CA 2.599 55.747 53.050 0.164 0.000 4.081 180 N CB -1.921 36.687 38.487 0.203 0.000 0.872 180 N HN 0.683 nan 8.380 nan 0.000 0.235 181 Y N -0.035 120.475 120.300 0.351 0.000 2.632 181 Y HA 0.456 5.010 4.550 0.006 0.000 0.301 181 Y C 1.049 177.135 175.900 0.311 0.000 1.172 181 Y CA 0.283 58.661 58.100 0.464 0.000 1.328 181 Y CB 0.044 38.677 38.460 0.288 0.000 1.016 181 Y HN 0.240 nan 8.280 nan 0.000 0.529 182 I N 2.301 122.805 120.570 -0.111 0.000 3.805 182 I HA 0.210 4.384 4.170 0.007 0.000 0.337 182 I C -0.099 175.947 176.117 -0.118 0.000 1.539 182 I CA -0.158 61.062 61.300 -0.133 0.000 1.176 182 I CB -0.736 37.120 38.000 -0.240 0.000 1.248 182 I HN 0.209 nan 8.210 nan 0.000 0.437 183 R N 0.977 121.390 120.500 -0.145 0.000 2.207 183 R HA 0.242 4.586 4.340 0.007 0.000 0.334 183 R C 1.573 177.654 176.300 -0.366 0.000 1.013 183 R CA -0.036 55.844 56.100 -0.367 0.000 0.858 183 R CB 1.415 31.319 30.300 -0.660 0.000 1.094 183 R HN 0.297 nan 8.270 nan 0.000 0.457 184 T N -0.604 113.760 114.554 -0.316 0.000 2.590 184 T HA -0.089 4.265 4.350 0.007 0.000 0.257 184 T C 0.752 175.305 174.700 -0.244 0.000 1.080 184 T CA 0.911 62.866 62.100 -0.242 0.000 1.180 184 T CB 0.058 68.783 68.868 -0.238 0.000 0.865 184 T HN 0.341 nan 8.240 nan 0.000 0.403 185 D N -0.414 119.788 120.400 -0.329 0.000 2.384 185 D HA 0.590 5.234 4.640 0.007 0.000 0.250 185 D C -1.148 174.900 176.300 -0.420 0.000 1.029 185 D CA -0.758 53.053 54.000 -0.314 0.000 0.990 185 D CB 1.693 42.307 40.800 -0.310 0.000 1.175 185 D HN 0.208 nan 8.370 nan 0.000 0.532 186 F N 0.131 119.936 119.950 -0.243 0.000 2.661 186 F HA 0.254 4.785 4.527 0.006 0.000 0.347 186 F C 1.745 177.507 175.800 -0.063 0.000 1.086 186 F CA -0.641 57.301 58.000 -0.098 0.000 1.016 186 F CB 0.982 39.985 39.000 0.004 0.000 1.368 186 F HN 0.186 nan 8.300 nan 0.000 0.505 187 E N 0.642 120.957 120.200 0.191 0.000 2.042 187 E HA 0.012 4.366 4.350 0.007 0.000 0.189 187 E C -0.372 176.306 176.600 0.129 0.000 0.974 187 E CA 1.036 57.501 56.400 0.109 0.000 0.806 187 E CB -0.293 29.465 29.700 0.097 0.000 0.769 187 E HN 0.709 nan 8.360 nan 0.000 0.451 188 N N -1.145 117.664 118.700 0.182 0.000 3.116 188 N HA 0.056 4.800 4.740 0.007 0.000 0.244 188 N C -0.510 175.095 175.510 0.158 0.000 1.485 188 N CA -0.423 52.712 53.050 0.142 0.000 0.884 188 N CB 0.347 38.891 38.487 0.096 0.000 1.415 188 N HN -0.397 nan 8.380 nan 0.000 0.524 189 D N -0.704 119.766 120.400 0.116 0.000 2.172 189 D HA -0.216 4.428 4.640 0.007 0.000 0.196 189 D C 1.457 177.806 176.300 0.083 0.000 0.999 189 D CA 1.744 55.806 54.000 0.103 0.000 0.856 189 D CB 0.073 40.908 40.800 0.058 0.000 0.934 189 D HN 0.623 nan 8.370 nan 0.000 0.453 190 Q N 0.640 120.485 119.800 0.074 0.000 2.016 190 Q HA -0.167 4.178 4.340 0.007 0.000 0.200 190 Q C 1.558 177.611 176.000 0.089 0.000 0.978 190 Q CA 1.748 57.586 55.803 0.059 0.000 0.833 190 Q CB -0.499 28.271 28.738 0.054 0.000 0.895 190 Q HN 0.154 nan 8.270 nan 0.000 0.427 191 D N -1.199 119.287 120.400 0.144 0.000 2.149 191 D HA -0.206 4.438 4.640 0.007 0.000 0.198 191 D C 1.615 178.071 176.300 0.260 0.000 0.990 191 D CA 1.158 55.294 54.000 0.228 0.000 0.839 191 D CB -0.309 40.664 40.800 0.288 0.000 0.948 191 D HN 0.425 nan 8.370 nan 0.000 0.460 192 Y N 0.778 121.039 120.300 -0.064 0.000 2.286 192 Y HA -0.037 4.518 4.550 0.007 0.000 0.293 192 Y C 2.238 177.988 175.900 -0.251 0.000 1.124 192 Y CA 1.535 59.342 58.100 -0.489 0.000 1.178 192 Y CB -0.796 37.356 38.460 -0.514 0.000 1.010 192 Y HN -0.059 nan 8.280 nan 0.000 0.536 193 Q N 0.253 119.970 119.800 -0.139 0.000 2.112 193 Q HA -0.221 4.124 4.340 0.007 0.000 0.206 193 Q C 2.132 178.052 176.000 -0.133 0.000 0.987 193 Q CA 2.144 57.827 55.803 -0.199 0.000 0.858 193 Q CB -0.266 28.415 28.738 -0.095 0.000 0.905 193 Q HN 0.416 nan 8.270 nan 0.000 0.420 194 Q N -0.842 118.944 119.800 -0.023 0.000 2.050 194 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 194 Q C 1.981 177.998 176.000 0.028 0.000 0.980 194 Q CA 1.454 57.269 55.803 0.020 0.000 0.840 194 Q CB -0.587 28.204 28.738 0.089 0.000 0.898 194 Q HN 0.471 nan 8.270 nan 0.000 0.424 195 F N 1.332 121.248 119.950 -0.058 0.000 2.095 195 F HA -0.220 4.311 4.527 0.007 0.000 0.298 195 F C 2.104 177.856 175.800 -0.080 0.000 1.104 195 F CA 1.247 59.244 58.000 -0.005 0.000 1.232 195 F CB -0.240 38.762 39.000 0.004 0.000 0.987 195 F HN -0.015 nan 8.300 nan 0.000 0.475 196 L N -0.401 120.757 121.223 -0.107 0.000 2.046 196 L HA -0.231 4.113 4.340 0.007 0.000 0.208 196 L C 2.185 178.980 176.870 -0.125 0.000 1.077 196 L CA 1.470 56.221 54.840 -0.148 0.000 0.747 196 L CB -0.972 40.888 42.059 -0.332 0.000 0.896 196 L HN 0.112 nan 8.230 nan 0.000 0.432 197 D N -0.107 120.211 120.400 -0.136 0.000 2.117 197 D HA -0.207 4.438 4.640 0.007 0.000 0.197 197 D C 2.090 178.316 176.300 -0.124 0.000 0.987 197 D CA 1.236 55.170 54.000 -0.109 0.000 0.829 197 D CB 0.041 40.786 40.800 -0.090 0.000 0.961 197 D HN 0.248 nan 8.370 nan 0.000 0.460 198 E N 0.455 120.557 120.200 -0.164 0.000 2.047 198 E HA -0.102 4.253 4.350 0.007 0.000 0.191 198 E C 1.953 178.386 176.600 -0.278 0.000 0.987 198 E CA 1.258 57.533 56.400 -0.208 0.000 0.799 198 E CB -0.424 29.145 29.700 -0.218 0.000 0.752 198 E HN 0.055 nan 8.360 nan 0.000 0.449 199 T N 0.981 115.339 114.554 -0.327 0.000 2.699 199 T HA -0.184 4.171 4.350 0.007 0.000 0.268 199 T C 1.662 176.272 174.700 -0.150 0.000 1.036 199 T CA 1.829 63.761 62.100 -0.281 0.000 1.147 199 T CB -0.175 68.579 68.868 -0.191 0.000 0.862 199 T HN 0.210 nan 8.240 nan 0.000 0.446 200 K N 0.469 120.841 120.400 -0.046 0.000 2.057 200 K HA 0.011 4.335 4.320 0.007 0.000 0.206 200 K C 2.558 179.113 176.600 -0.076 0.000 1.050 200 K CA 0.744 57.035 56.287 0.007 0.000 0.935 200 K CB -0.153 32.364 32.500 0.029 0.000 0.715 200 K HN 0.176 nan 8.250 nan 0.000 0.439 201 R N 1.878 122.307 120.500 -0.118 0.000 2.120 201 R HA -0.108 4.236 4.340 0.007 0.000 0.234 201 R C 1.647 177.845 176.300 -0.170 0.000 1.123 201 R CA 1.446 57.471 56.100 -0.126 0.000 0.975 201 R CB 0.109 30.335 30.300 -0.124 0.000 0.866 201 R HN 0.067 nan 8.270 nan 0.000 0.446 202 K N 0.234 120.469 120.400 -0.275 0.000 2.296 202 K HA 0.007 4.331 4.320 0.007 0.000 0.200 202 K C 0.822 177.271 176.600 -0.252 0.000 1.048 202 K CA 0.239 56.285 56.287 -0.403 0.000 0.966 202 K CB 0.098 32.054 32.500 -0.906 0.000 0.754 202 K HN -0.002 nan 8.250 nan 0.000 0.466 203 S N 0.893 116.512 115.700 -0.135 0.000 2.560 203 S HA 0.012 4.486 4.470 0.007 0.000 0.284 203 S C 0.793 175.370 174.600 -0.040 0.000 1.327 203 S CA -0.518 57.663 58.200 -0.032 0.000 1.055 203 S CB 0.926 64.084 63.200 -0.071 0.000 0.868 203 S HN 0.156 nan 8.310 nan 0.000 0.506 204 V N 4.123 124.028 119.914 -0.015 0.000 3.177 204 V HA 0.481 4.605 4.120 0.007 0.000 0.342 204 V C 0.074 176.150 176.094 -0.029 0.000 1.379 204 V CA -0.134 62.155 62.300 -0.017 0.000 1.191 204 V CB -1.393 30.433 31.823 0.005 0.000 1.167 204 V HN 0.710 nan 8.190 nan 0.000 0.471 205 I N -1.963 118.564 120.570 -0.073 0.000 2.722 205 I HA 0.668 4.842 4.170 0.007 0.000 0.295 205 I C -1.436 174.574 176.117 -0.179 0.000 1.161 205 I CA -1.034 60.199 61.300 -0.112 0.000 1.032 205 I CB 2.160 40.068 38.000 -0.154 0.000 1.244 205 I HN 0.005 nan 8.210 nan 0.000 0.421 206 N N 3.175 121.792 118.700 -0.139 0.000 2.422 206 N HA 0.433 5.178 4.740 0.007 0.000 0.264 206 N C -0.687 174.721 175.510 -0.170 0.000 1.063 206 N CA -0.326 52.659 53.050 -0.108 0.000 0.959 206 N CB 1.533 40.006 38.487 -0.024 0.000 1.087 206 N HN 0.651 nan 8.380 nan 0.000 0.483 207 S N 0.360 115.981 115.700 -0.131 0.000 2.513 207 S HA 0.196 4.670 4.470 0.007 0.000 0.299 207 S C -0.051 174.592 174.600 0.070 0.000 1.087 207 S CA -0.819 57.358 58.200 -0.038 0.000 1.012 207 S CB 1.123 64.292 63.200 -0.052 0.000 1.044 207 S HN 0.611 nan 8.310 nan 0.000 0.485 208 D N 3.420 123.901 120.400 0.136 0.000 2.328 208 D HA 0.091 4.735 4.640 0.007 0.000 0.221 208 D C 0.457 176.798 176.300 0.067 0.000 1.072 208 D CA 0.142 54.192 54.000 0.084 0.000 0.850 208 D CB 0.308 41.160 40.800 0.087 0.000 0.922 208 D HN 0.382 nan 8.370 nan 0.000 0.516 209 V N 1.978 121.949 119.914 0.095 0.000 3.441 209 V HA 0.113 4.237 4.120 0.007 0.000 0.300 209 V C 0.553 176.618 176.094 -0.049 0.000 1.091 209 V CA -0.417 61.911 62.300 0.047 0.000 1.099 209 V CB 1.165 33.051 31.823 0.105 0.000 1.138 209 V HN 0.323 nan 8.190 nan 0.000 0.471 210 N N 0.252 118.886 118.700 -0.109 0.000 2.500 210 N HA 0.476 5.221 4.740 0.007 0.000 0.291 210 N C -1.377 173.989 175.510 -0.240 0.000 1.092 210 N CA -0.434 52.520 53.050 -0.159 0.000 0.890 210 N CB 1.830 40.260 38.487 -0.095 0.000 1.466 210 N HN 0.358 nan 8.380 nan 0.000 0.507 211 V N 0.270 119.965 119.914 -0.366 0.000 2.769 211 V HA 0.836 4.960 4.120 0.007 0.000 0.312 211 V C 0.673 176.588 176.094 -0.298 0.000 1.058 211 V CA -0.621 61.434 62.300 -0.408 0.000 0.952 211 V CB 1.257 32.624 31.823 -0.759 0.000 1.019 211 V HN 0.958 nan 8.190 nan 0.000 0.445 212 T N -1.269 113.141 114.554 -0.240 0.000 2.787 212 T HA 0.429 4.783 4.350 0.007 0.000 0.297 212 T C 0.394 174.975 174.700 -0.198 0.000 1.221 212 T CA -0.204 61.774 62.100 -0.204 0.000 1.006 212 T CB 1.542 70.336 68.868 -0.125 0.000 1.328 212 T HN 0.293 nan 8.240 nan 0.000 0.509 213 V N 1.731 121.549 119.914 -0.160 0.000 3.241 213 V HA -0.025 4.099 4.120 0.007 0.000 0.269 213 V C 2.318 178.442 176.094 0.049 0.000 1.151 213 V CA 1.032 63.316 62.300 -0.028 0.000 1.158 213 V CB -1.114 30.710 31.823 0.001 0.000 0.764 213 V HN 0.713 nan 8.190 nan 0.000 0.508 214 K N 0.590 120.986 120.400 -0.007 0.000 2.029 214 K HA 0.031 4.355 4.320 0.007 0.000 0.205 214 K C 0.521 177.130 176.600 0.014 0.000 1.042 214 K CA 0.532 56.818 56.287 -0.002 0.000 0.949 214 K CB -0.344 32.149 32.500 -0.012 0.000 0.740 214 K HN 0.491 nan 8.250 nan 0.000 0.442 215 D N 1.203 121.609 120.400 0.009 0.000 2.406 215 D HA 0.003 4.647 4.640 0.007 0.000 0.234 215 D C 0.068 176.418 176.300 0.083 0.000 1.196 215 D CA 0.626 54.644 54.000 0.029 0.000 0.881 215 D CB 0.436 41.225 40.800 -0.018 0.000 1.205 215 D HN -0.055 nan 8.370 nan 0.000 0.453 216 R N 0.498 121.054 120.500 0.092 0.000 2.604 216 R HA 0.686 5.031 4.340 0.007 0.000 0.287 216 R C -0.138 176.242 176.300 0.134 0.000 0.970 216 R CA -0.822 55.348 56.100 0.117 0.000 0.946 216 R CB 1.275 31.628 30.300 0.089 0.000 1.127 216 R HN 0.523 nan 8.270 nan 0.000 0.473 220 L N 2.485 123.486 121.223 -0.371 0.000 2.325 220 L HA 0.832 5.176 4.340 0.007 0.000 0.281 220 L C 0.024 176.588 176.870 -0.510 0.000 1.004 220 L CA -0.745 53.808 54.840 -0.478 0.000 0.823 220 L CB 1.816 43.477 42.059 -0.662 0.000 1.236 220 L HN 0.635 nan 8.230 nan 0.000 0.415 221 S N 1.318 116.804 115.700 -0.356 0.000 2.548 221 S HA 0.673 5.147 4.470 0.007 0.000 0.286 221 S C -0.178 174.410 174.600 -0.020 0.000 1.098 221 S CA -0.507 57.562 58.200 -0.218 0.000 0.930 221 S CB 1.817 65.034 63.200 0.028 0.000 1.070 221 S HN 0.683 nan 8.310 nan 0.000 0.480 222 T N 0.516 115.044 114.554 -0.043 0.000 2.816 222 T HA 0.637 4.992 4.350 0.007 0.000 0.282 222 T C -0.069 174.698 174.700 0.111 0.000 0.993 222 T CA -0.569 61.579 62.100 0.080 0.000 0.994 222 T CB 0.740 69.623 68.868 0.026 0.000 1.025 222 T HN 0.626 nan 8.240 nan 0.000 0.529 223 C N 1.951 121.272 119.300 0.035 0.000 2.782 223 C HA 0.631 5.095 4.460 0.007 0.000 0.328 223 C C -0.997 173.849 174.990 -0.239 0.000 1.145 223 C CA -0.640 58.337 59.018 -0.069 0.000 1.358 223 C CB 1.261 28.952 27.740 -0.081 0.000 1.841 223 C HN 1.090 nan 8.230 nan 0.000 0.477 224 E N 1.989 122.116 120.200 -0.122 0.000 2.227 224 E HA 0.444 4.799 4.350 0.007 0.000 0.268 224 E C -0.460 176.120 176.600 -0.034 0.000 0.990 224 E CA -0.626 55.731 56.400 -0.072 0.000 0.856 224 E CB 0.513 30.217 29.700 0.007 0.000 1.159 224 E HN 0.492 nan 8.360 nan 0.000 0.401 225 D N 0.494 120.969 120.400 0.125 0.000 2.370 225 D HA 0.114 4.759 4.640 0.007 0.000 0.235 225 D C -0.108 176.238 176.300 0.076 0.000 1.228 225 D CA 0.191 54.302 54.000 0.185 0.000 0.884 225 D CB 0.415 41.337 40.800 0.204 0.000 1.201 225 D HN 0.564 nan 8.370 nan 0.000 0.456 226 A N 1.264 124.122 122.820 0.065 0.000 2.524 226 A HA 0.127 4.452 4.320 0.007 0.000 0.250 226 A C -0.210 177.400 177.584 0.043 0.000 1.078 226 A CA 0.056 52.046 52.037 -0.079 0.000 0.761 226 A CB -0.569 18.397 19.000 -0.057 0.000 1.012 226 A HN 0.706 nan 8.150 nan 0.000 0.500 227 Y N 0.262 120.561 120.300 -0.002 0.000 4.929 227 Y HA -0.231 4.323 4.550 0.007 0.000 0.252 227 Y C 1.057 176.963 175.900 0.009 0.000 0.950 227 Y CA 0.913 59.011 58.100 -0.003 0.000 1.935 227 Y CB -2.113 36.340 38.460 -0.012 0.000 1.440 227 Y HN 0.546 nan 8.280 nan 0.000 0.567 228 S N 1.380 117.136 115.700 0.095 0.000 3.940 228 S HA 0.258 4.732 4.470 0.007 0.000 0.210 228 S C 0.246 174.875 174.600 0.048 0.000 1.419 228 S CA -0.489 57.758 58.200 0.078 0.000 0.912 228 S CB 0.197 63.444 63.200 0.078 0.000 1.489 228 S HN 0.284 nan 8.310 nan 0.000 0.469 229 E N 2.265 122.495 120.200 0.050 0.000 2.568 229 E HA 0.044 4.399 4.350 0.007 0.000 0.262 229 E C -0.515 176.105 176.600 0.033 0.000 0.961 229 E CA 0.850 57.271 56.400 0.036 0.000 0.945 229 E CB 0.228 29.952 29.700 0.039 0.000 0.924 229 E HN 0.372 nan 8.360 nan 0.000 0.467 230 T N 3.464 118.037 114.554 0.031 0.000 4.266 230 T HA 0.074 4.429 4.350 0.007 0.000 0.368 230 T C 0.101 174.824 174.700 0.039 0.000 0.992 230 T CA -0.154 61.965 62.100 0.033 0.000 1.044 230 T CB 0.698 69.585 68.868 0.033 0.000 1.150 230 T HN 0.478 nan 8.240 nan 0.000 0.470 231 T N -0.296 114.281 114.554 0.039 0.000 3.284 231 T HA 0.178 4.533 4.350 0.007 0.000 0.252 231 T C 0.396 175.127 174.700 0.052 0.000 1.144 231 T CA 0.100 62.228 62.100 0.047 0.000 1.021 231 T CB -0.286 68.606 68.868 0.040 0.000 0.984 231 T HN 0.349 nan 8.240 nan 0.000 0.545 232 K N 1.774 122.204 120.400 0.049 0.000 2.347 232 K HA 0.472 4.797 4.320 0.007 0.000 0.262 232 K C -0.244 176.390 176.600 0.056 0.000 1.052 232 K CA -0.409 55.907 56.287 0.049 0.000 0.946 232 K CB 1.251 33.776 32.500 0.043 0.000 1.220 232 K HN 0.204 nan 8.250 nan 0.000 0.450 233 R N 2.606 123.130 120.500 0.040 0.000 2.750 233 R HA 0.534 4.878 4.340 0.007 0.000 0.281 233 R C -0.551 175.689 176.300 -0.099 0.000 0.972 233 R CA -0.812 55.292 56.100 0.007 0.000 0.912 233 R CB 1.799 32.126 30.300 0.045 0.000 1.187 233 R HN 0.429 nan 8.270 nan 0.000 0.464 234 I N 2.496 122.962 120.570 -0.173 0.000 2.404 234 I HA 0.389 4.563 4.170 0.007 0.000 0.293 234 I C -0.567 175.259 176.117 -0.485 0.000 0.992 234 I CA -0.978 60.134 61.300 -0.314 0.000 1.149 234 I CB 1.978 39.800 38.000 -0.297 0.000 1.315 234 I HN 0.157 nan 8.210 nan 0.000 0.446 235 V N 6.839 126.311 119.914 -0.736 0.000 2.604 235 V HA 0.509 4.634 4.120 0.007 0.000 0.305 235 V C -0.341 175.233 176.094 -0.868 0.000 1.043 235 V CA -0.687 61.065 62.300 -0.913 0.000 0.888 235 V CB 2.419 33.431 31.823 -1.350 0.000 0.995 235 V HN 0.404 nan 8.190 nan 0.000 0.429 236 V N 4.786 124.290 119.914 -0.683 0.000 2.531 236 V HA 0.593 4.717 4.120 0.007 0.000 0.301 236 V C -0.519 175.259 176.094 -0.526 0.000 1.034 236 V CA -0.573 61.359 62.300 -0.612 0.000 0.865 236 V CB 2.095 33.532 31.823 -0.642 0.000 0.995 236 V HN 0.624 nan 8.190 nan 0.000 0.424 237 V N 3.196 122.784 119.914 -0.543 0.000 2.555 237 V HA 0.967 5.091 4.120 0.007 0.000 0.302 237 V C 0.167 175.946 176.094 -0.525 0.000 1.038 237 V CA -0.424 61.582 62.300 -0.490 0.000 0.887 237 V CB 1.677 33.166 31.823 -0.557 0.000 0.991 237 V HN 1.063 nan 8.190 nan 0.000 0.434 238 A N 3.335 126.080 122.820 -0.124 0.000 2.515 238 A HA 0.759 5.084 4.320 0.007 0.000 0.296 238 A C -0.697 177.106 177.584 0.364 0.000 1.094 238 A CA -0.890 51.246 52.037 0.164 0.000 0.718 238 A CB 1.670 20.693 19.000 0.039 0.000 1.307 238 A HN 0.787 nan 8.150 nan 0.000 0.408 239 K N 1.657 122.279 120.400 0.371 0.000 2.339 239 K HA 0.445 4.769 4.320 0.007 0.000 0.286 239 K C -0.955 175.730 176.600 0.143 0.000 1.050 239 K CA -0.152 56.243 56.287 0.181 0.000 0.956 239 K CB 0.202 32.729 32.500 0.045 0.000 0.990 239 K HN 0.581 nan 8.250 nan 0.000 0.475 240 I N 6.471 127.112 120.570 0.119 0.000 2.308 240 I HA 0.113 4.287 4.170 0.007 0.000 0.293 240 I C -0.230 175.997 176.117 0.183 0.000 1.078 240 I CA -0.546 60.829 61.300 0.125 0.000 1.292 240 I CB 0.533 38.561 38.000 0.047 0.000 1.423 240 I HN 0.428 nan 8.210 nan 0.000 0.493 241 I N 7.104 127.808 120.570 0.224 0.000 2.312 241 I HA 0.177 4.351 4.170 0.007 0.000 0.290 241 I C 0.412 176.697 176.117 0.280 0.000 1.008 241 I CA -0.627 60.800 61.300 0.211 0.000 1.226 241 I CB 1.237 39.322 38.000 0.141 0.000 1.371 241 I HN 0.542 nan 8.210 nan 0.000 0.468 242 K N 6.447 126.998 120.400 0.252 0.000 2.315 242 K HA 0.242 4.567 4.320 0.007 0.000 0.291 242 K C 0.573 177.146 176.600 -0.044 0.000 1.074 242 K CA -0.216 56.088 56.287 0.028 0.000 0.936 242 K CB 0.633 33.145 32.500 0.020 0.000 1.049 242 K HN 0.545 nan 8.250 nan 0.000 0.471 243 V N 1.135 121.000 119.914 -0.081 0.000 3.252 243 V HA 0.153 4.277 4.120 0.007 0.000 0.350 243 V C -0.034 176.014 176.094 -0.078 0.000 1.329 243 V CA 0.022 62.295 62.300 -0.044 0.000 1.258 243 V CB -1.142 30.680 31.823 -0.002 0.000 1.208 243 V HN 0.623 nan 8.190 nan 0.000 0.462 244 S N 0.000 115.625 115.700 -0.124 0.000 2.498 244 S HA 0.000 4.474 4.470 0.007 0.000 0.327 244 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 244 S CB 0.000 63.118 63.200 -0.137 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517