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 2tmk_1_B DATA FIRST_RESID 3 DATA SEQUENCE GRGKLILIEG LDRTGKTTQC NILYKKLQPN CKLLKFPERS TRIGGLINEY DATA SEQUENCE LTDDSFQLSD QAIHLLFSAN RWEIVDKIKK DLLEGKNIVM DRYVYSGVAY DATA SEQUENCE SAAKGTNGMD LDWCLQPDVG LLKPDLTLFL STQXXXXXXX XXXFGDERYE DATA SEQUENCE TVKFQEKVKQ TFMKLLDKEI RKGDESITIV DVTNKGIQEV EALIWQIVEP DATA SEQUENCE VLSTHIDHDK FSFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 3 G C 0.000 174.751 174.900 -0.249 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 R N 0.047 120.233 120.500 -0.523 0.000 2.553 4 R HA 0.693 5.071 4.340 0.064 0.000 0.263 4 R C 0.692 176.826 176.300 -0.277 0.000 1.066 4 R CA 0.054 55.836 56.100 -0.531 0.000 1.135 4 R CB 0.708 30.633 30.300 -0.626 0.000 1.148 4 R HN 0.853 nan 8.270 nan 0.000 0.558 5 G N 0.995 109.690 108.800 -0.175 0.000 2.684 5 G HA2 0.210 4.209 3.960 0.064 0.000 0.255 5 G HA3 0.210 4.209 3.960 0.064 0.000 0.255 5 G C -0.866 173.970 174.900 -0.106 0.000 1.219 5 G CA -0.581 44.460 45.100 -0.098 0.000 0.901 5 G HN 0.401 nan 8.290 nan 0.000 0.548 6 K N -1.120 119.237 120.400 -0.072 0.000 2.156 6 K HA 0.531 4.890 4.320 0.064 0.000 0.254 6 K C -0.729 175.845 176.600 -0.044 0.000 0.950 6 K CA -0.672 55.571 56.287 -0.073 0.000 0.849 6 K CB 1.907 34.361 32.500 -0.077 0.000 1.100 6 K HN 0.242 nan 8.250 nan 0.000 0.434 7 L N 3.980 125.175 121.223 -0.046 0.000 2.262 7 L HA 0.508 4.887 4.340 0.064 0.000 0.288 7 L C -1.340 175.501 176.870 -0.048 0.000 1.035 7 L CA -0.082 54.727 54.840 -0.050 0.000 0.820 7 L CB 0.265 42.288 42.059 -0.061 0.000 1.204 7 L HN 0.566 nan 8.230 nan 0.000 0.424 8 I N 5.643 126.192 120.570 -0.035 0.000 2.378 8 I HA 0.377 4.585 4.170 0.064 0.000 0.291 8 I C -0.908 175.210 176.117 0.002 0.000 0.992 8 I CA -0.723 60.571 61.300 -0.011 0.000 1.154 8 I CB 1.856 39.855 38.000 -0.002 0.000 1.315 8 I HN 0.450 nan 8.210 nan 0.000 0.448 9 L N 8.276 129.524 121.223 0.041 0.000 2.346 9 L HA 0.640 5.018 4.340 0.064 0.000 0.276 9 L C -1.066 175.872 176.870 0.113 0.000 1.006 9 L CA -0.161 54.732 54.840 0.089 0.000 0.817 9 L CB 1.507 43.667 42.059 0.168 0.000 1.272 9 L HN 0.416 nan 8.230 nan 0.000 0.421 10 I N 4.865 125.500 120.570 0.109 0.000 2.411 10 I HA 0.408 4.616 4.170 0.064 0.000 0.284 10 I C -0.393 175.785 176.117 0.102 0.000 1.012 10 I CA -0.521 60.826 61.300 0.078 0.000 1.119 10 I CB 1.356 39.381 38.000 0.041 0.000 1.261 10 I HN 0.565 nan 8.210 nan 0.000 0.448 11 E N 4.080 124.339 120.200 0.098 0.000 2.232 11 E HA 0.855 5.243 4.350 0.064 0.000 0.264 11 E C -0.061 176.394 176.600 -0.242 0.000 0.973 11 E CA -0.535 55.934 56.400 0.115 0.000 0.849 11 E CB 2.742 32.658 29.700 0.360 0.000 1.198 11 E HN 0.806 nan 8.360 nan 0.000 0.407 12 G N 0.282 108.915 108.800 -0.279 0.000 2.336 12 G HA2 0.114 4.112 3.960 0.064 0.000 0.300 12 G HA3 0.114 4.112 3.960 0.064 0.000 0.300 12 G C -1.376 173.467 174.900 -0.097 0.000 1.375 12 G CA -0.956 43.795 45.100 -0.581 0.000 0.885 12 G HN 0.206 nan 8.290 nan 0.000 0.599 13 L N 0.683 121.862 121.223 -0.075 0.000 2.464 13 L HA 0.268 4.647 4.340 0.064 0.000 0.264 13 L C 0.440 177.416 176.870 0.176 0.000 1.199 13 L CA 0.181 55.123 54.840 0.171 0.000 0.818 13 L CB 0.426 42.553 42.059 0.113 0.000 1.102 13 L HN 0.648 nan 8.230 nan 0.000 0.473 14 D N 2.197 122.767 120.400 0.283 0.000 2.450 14 D HA 0.231 4.910 4.640 0.064 0.000 0.247 14 D C 0.161 176.569 176.300 0.181 0.000 1.162 14 D CA 0.275 54.418 54.000 0.239 0.000 0.879 14 D CB 0.144 41.131 40.800 0.311 0.000 1.163 14 D HN 0.358 nan 8.370 nan 0.000 0.472 15 R N 0.714 121.286 120.500 0.121 0.000 3.281 15 R HA -0.141 4.238 4.340 0.064 0.000 0.271 15 R C 0.274 176.589 176.300 0.026 0.000 1.099 15 R CA 0.881 57.026 56.100 0.075 0.000 0.732 15 R CB -2.394 27.958 30.300 0.085 0.000 1.269 15 R HN 0.697 nan 8.270 nan 0.000 0.412 16 T N -4.379 110.176 114.554 0.002 0.000 3.040 16 T HA 0.403 4.791 4.350 0.064 0.000 0.266 16 T C 1.233 175.905 174.700 -0.047 0.000 1.005 16 T CA 0.526 62.599 62.100 -0.045 0.000 0.906 16 T CB 1.416 70.218 68.868 -0.110 0.000 1.082 16 T HN 0.811 nan 8.240 nan 0.000 0.531 17 G N 2.034 110.823 108.800 -0.019 0.000 2.144 17 G HA2 -0.300 3.698 3.960 0.064 0.000 0.218 17 G HA3 -0.300 3.698 3.960 0.064 0.000 0.218 17 G C 0.682 175.576 174.900 -0.010 0.000 0.988 17 G CA 0.527 45.620 45.100 -0.012 0.000 0.659 17 G HN 0.644 nan 8.290 nan 0.000 0.522 18 K N 0.008 120.400 120.400 -0.015 0.000 1.991 18 K HA -0.110 4.248 4.320 0.064 0.000 0.212 18 K C 2.469 179.080 176.600 0.019 0.000 1.049 18 K CA 2.217 58.500 56.287 -0.007 0.000 0.932 18 K CB -0.441 32.056 32.500 -0.005 0.000 0.717 18 K HN 0.287 nan 8.250 nan 0.000 0.441 19 T N 0.448 115.019 114.554 0.029 0.000 2.788 19 T HA -0.107 4.282 4.350 0.064 0.000 0.268 19 T C 1.781 176.502 174.700 0.035 0.000 1.044 19 T CA 1.830 63.950 62.100 0.033 0.000 1.139 19 T CB -0.369 68.521 68.868 0.037 0.000 0.867 19 T HN 0.400 nan 8.240 nan 0.000 0.454 20 T N 2.029 116.601 114.554 0.030 0.000 2.737 20 T HA -0.082 4.306 4.350 0.064 0.000 0.265 20 T C 2.158 176.879 174.700 0.035 0.000 1.038 20 T CA 0.842 62.960 62.100 0.030 0.000 1.144 20 T CB -0.207 68.674 68.868 0.021 0.000 0.866 20 T HN 0.266 nan 8.240 nan 0.000 0.434 21 Q N 0.338 120.156 119.800 0.030 0.000 2.224 21 Q HA -0.018 4.360 4.340 0.064 0.000 0.203 21 Q C 2.675 178.712 176.000 0.061 0.000 0.970 21 Q CA 0.724 56.551 55.803 0.040 0.000 0.865 21 Q CB -1.011 27.745 28.738 0.029 0.000 0.922 21 Q HN 0.540 nan 8.270 nan 0.000 0.445 22 C N 0.970 120.305 119.300 0.057 0.000 2.462 22 C HA -0.093 4.405 4.460 0.064 0.000 0.278 22 C C 2.469 177.528 174.990 0.116 0.000 1.253 22 C CA 0.597 59.658 59.018 0.071 0.000 1.713 22 C CB -1.184 26.580 27.740 0.041 0.000 2.049 22 C HN 0.608 nan 8.230 nan 0.000 0.477 23 N N 0.666 119.431 118.700 0.109 0.000 2.120 23 N HA -0.104 4.675 4.740 0.064 0.000 0.188 23 N C 1.606 177.199 175.510 0.139 0.000 1.024 23 N CA 1.274 54.423 53.050 0.165 0.000 0.852 23 N CB -0.201 38.353 38.487 0.112 0.000 1.003 23 N HN 0.510 nan 8.380 nan 0.000 0.424 24 I N 0.752 121.371 120.570 0.081 0.000 2.179 24 I HA -0.243 3.965 4.170 0.064 0.000 0.242 24 I C 2.318 178.468 176.117 0.055 0.000 1.088 24 I CA 0.750 62.075 61.300 0.041 0.000 1.357 24 I CB -0.141 37.875 38.000 0.026 0.000 1.051 24 I HN 0.149 nan 8.210 nan 0.000 0.409 25 L N 0.211 121.499 121.223 0.109 0.000 2.046 25 L HA -0.265 4.113 4.340 0.064 0.000 0.208 25 L C 2.470 179.444 176.870 0.173 0.000 1.077 25 L CA 1.878 56.812 54.840 0.156 0.000 0.747 25 L CB -0.983 41.178 42.059 0.171 0.000 0.896 25 L HN 0.258 nan 8.230 nan 0.000 0.432 26 Y N 0.705 121.030 120.300 0.042 0.000 2.097 26 Y HA -0.269 4.326 4.550 0.076 0.000 0.282 26 Y C 2.422 178.333 175.900 0.018 0.000 1.152 26 Y CA 2.128 60.245 58.100 0.028 0.000 1.136 26 Y CB -0.472 37.995 38.460 0.013 0.000 0.975 26 Y HN 0.177 nan 8.280 nan 0.000 0.498 27 K N 0.117 120.356 120.400 -0.268 0.000 2.209 27 K HA -0.196 4.162 4.320 0.064 0.000 0.204 27 K C 2.078 178.552 176.600 -0.209 0.000 1.048 27 K CA 1.589 57.665 56.287 -0.351 0.000 0.940 27 K CB -0.159 32.222 32.500 -0.199 0.000 0.729 27 K HN 0.249 nan 8.250 nan 0.000 0.451 28 K N 0.393 120.722 120.400 -0.119 0.000 2.459 28 K HA -0.022 4.336 4.320 0.064 0.000 0.193 28 K C 0.707 177.278 176.600 -0.047 0.000 1.030 28 K CA 0.376 56.593 56.287 -0.116 0.000 1.026 28 K CB 0.379 32.783 32.500 -0.161 0.000 0.809 28 K HN -0.048 nan 8.250 nan 0.000 0.504 29 L N 1.462 122.681 121.223 -0.007 0.000 2.857 29 L HA 0.190 4.569 4.340 0.064 0.000 0.249 29 L C -0.167 176.707 176.870 0.007 0.000 1.172 29 L CA 0.316 55.190 54.840 0.057 0.000 0.980 29 L CB 0.387 42.528 42.059 0.136 0.000 1.299 29 L HN 0.078 nan 8.230 nan 0.000 0.535 30 Q N 0.927 120.679 119.800 -0.080 0.000 2.474 30 Q HA 0.127 4.505 4.340 0.064 0.000 0.256 30 Q C -1.049 174.931 176.000 -0.033 0.000 1.048 30 Q CA -0.684 55.066 55.803 -0.088 0.000 0.922 30 Q CB 0.022 28.663 28.738 -0.161 0.000 1.288 30 Q HN 0.120 nan 8.270 nan 0.000 0.484 31 P HA 0.043 nan 4.420 nan 0.000 0.255 31 P C -0.216 177.103 177.300 0.031 0.000 1.248 31 P CA 0.383 63.479 63.100 -0.006 0.000 0.807 31 P CB 0.545 32.244 31.700 -0.002 0.000 1.150 32 N N 0.396 119.118 118.700 0.037 0.000 3.331 32 N HA 0.197 4.976 4.740 0.064 0.000 0.303 32 N C -0.868 174.686 175.510 0.073 0.000 1.326 32 N CA -0.010 53.072 53.050 0.052 0.000 1.207 32 N CB -0.048 38.464 38.487 0.042 0.000 1.477 32 N HN 0.117 nan 8.380 nan 0.000 0.541 33 C N 1.026 120.394 119.300 0.114 0.000 3.090 33 C HA 0.460 4.958 4.460 0.064 0.000 0.347 33 C C -1.231 173.914 174.990 0.259 0.000 1.147 33 C CA -0.773 58.348 59.018 0.172 0.000 1.305 33 C CB 1.528 29.398 27.740 0.217 0.000 1.692 33 C HN 0.420 nan 8.230 nan 0.000 0.506 34 K N 2.763 123.242 120.400 0.132 0.000 2.318 34 K HA 0.836 5.195 4.320 0.064 0.000 0.249 34 K C -1.569 174.890 176.600 -0.235 0.000 0.942 34 K CA -0.436 55.841 56.287 -0.016 0.000 0.808 34 K CB 1.636 34.118 32.500 -0.030 0.000 1.189 34 K HN 0.613 nan 8.250 nan 0.000 0.428 35 L N 4.513 125.394 121.223 -0.571 0.000 2.287 35 L HA 0.551 4.929 4.340 0.064 0.000 0.287 35 L C -1.704 174.953 176.870 -0.354 0.000 1.022 35 L CA -0.706 53.788 54.840 -0.578 0.000 0.814 35 L CB 1.125 42.581 42.059 -1.004 0.000 1.217 35 L HN 0.554 nan 8.230 nan 0.000 0.420 36 L N 4.996 126.062 121.223 -0.263 0.000 2.341 36 L HA 0.600 4.978 4.340 0.064 0.000 0.278 36 L C -0.757 175.939 176.870 -0.289 0.000 1.005 36 L CA -0.502 54.162 54.840 -0.293 0.000 0.818 36 L CB 1.507 43.399 42.059 -0.279 0.000 1.259 36 L HN 0.655 nan 8.230 nan 0.000 0.418 37 K N 3.489 123.672 120.400 -0.361 0.000 2.292 37 K HA 0.668 5.026 4.320 0.064 0.000 0.257 37 K C -1.773 174.605 176.600 -0.371 0.000 0.940 37 K CA -0.086 56.055 56.287 -0.243 0.000 0.811 37 K CB 0.940 33.357 32.500 -0.138 0.000 1.120 37 K HN 0.276 nan 8.250 nan 0.000 0.428 38 F N 5.365 125.354 119.950 0.065 0.000 2.507 38 F HA 0.434 4.989 4.527 0.045 0.000 0.325 38 F C -2.009 173.853 175.800 0.103 0.000 1.116 38 F CA -2.308 55.751 58.000 0.098 0.000 0.930 38 F CB 1.920 41.003 39.000 0.137 0.000 1.146 38 F HN 0.477 nan 8.300 nan 0.000 0.447 39 P HA 0.010 nan 4.420 nan 0.000 0.271 39 P C -0.486 176.936 177.300 0.203 0.000 1.218 39 P CA -0.180 63.168 63.100 0.413 0.000 0.780 39 P CB 1.081 33.001 31.700 0.366 0.000 0.901 40 E N 3.010 123.323 120.200 0.188 0.000 1.936 40 E HA 0.071 4.459 4.350 0.064 0.000 0.267 40 E C 0.871 177.490 176.600 0.032 0.000 1.076 40 E CA -0.235 56.160 56.400 -0.008 0.000 0.870 40 E CB -0.001 29.663 29.700 -0.061 0.000 1.093 40 E HN 0.278 nan 8.360 nan 0.000 0.411 41 R N 0.857 121.366 120.500 0.015 0.000 2.316 41 R HA -0.061 4.317 4.340 0.064 0.000 0.202 41 R C 1.828 178.127 176.300 -0.003 0.000 1.029 41 R CA 0.949 57.055 56.100 0.009 0.000 1.018 41 R CB 0.087 30.394 30.300 0.011 0.000 0.888 41 R HN 0.286 nan 8.270 nan 0.000 0.471 42 S N -0.284 115.411 115.700 -0.009 0.000 2.527 42 S HA -0.056 4.452 4.470 0.064 0.000 0.222 42 S C 1.202 175.800 174.600 -0.005 0.000 0.985 42 S CA 0.254 58.448 58.200 -0.011 0.000 0.921 42 S CB -0.136 63.053 63.200 -0.018 0.000 0.772 42 S HN 0.298 nan 8.310 nan 0.000 0.529 43 T N -0.517 114.040 114.554 0.004 0.000 2.824 43 T HA 0.419 4.807 4.350 0.064 0.000 0.277 43 T C 1.145 175.847 174.700 0.003 0.000 0.975 43 T CA -0.897 61.210 62.100 0.011 0.000 0.966 43 T CB 0.772 69.657 68.868 0.030 0.000 1.054 43 T HN 0.017 nan 8.240 nan 0.000 0.533 44 R N 0.110 120.612 120.500 0.004 0.000 2.081 44 R HA 0.036 4.414 4.340 0.064 0.000 0.235 44 R C 2.309 178.605 176.300 -0.007 0.000 1.131 44 R CA 1.203 57.300 56.100 -0.005 0.000 0.960 44 R CB -0.844 29.454 30.300 -0.003 0.000 0.856 44 R HN 0.711 nan 8.270 nan 0.000 0.436 45 I N -0.037 120.533 120.570 -0.000 0.000 2.252 45 I HA -0.144 4.065 4.170 0.064 0.000 0.245 45 I C 2.430 178.528 176.117 -0.032 0.000 1.102 45 I CA 1.387 62.680 61.300 -0.012 0.000 1.385 45 I CB -0.593 37.407 38.000 0.000 0.000 1.064 45 I HN 0.246 nan 8.210 nan 0.000 0.414 46 G N 0.334 109.126 108.800 -0.012 0.000 2.470 46 G HA2 -0.158 3.840 3.960 0.064 0.000 0.220 46 G HA3 -0.158 3.840 3.960 0.064 0.000 0.220 46 G C 1.662 176.545 174.900 -0.027 0.000 1.121 46 G CA 0.758 45.847 45.100 -0.019 0.000 0.766 46 G HN 0.505 nan 8.290 nan 0.000 0.553 47 G N 1.043 109.830 108.800 -0.022 0.000 2.402 47 G HA2 -0.118 3.881 3.960 0.064 0.000 0.216 47 G HA3 -0.118 3.881 3.960 0.064 0.000 0.216 47 G C 1.746 176.631 174.900 -0.025 0.000 1.162 47 G CA 0.665 45.749 45.100 -0.026 0.000 0.777 47 G HN 0.426 nan 8.290 nan 0.000 0.539 48 L N 0.140 121.355 121.223 -0.013 0.000 2.093 48 L HA 0.045 4.424 4.340 0.064 0.000 0.208 48 L C 2.811 179.756 176.870 0.125 0.000 1.085 48 L CA 0.505 55.380 54.840 0.059 0.000 0.755 48 L CB -0.426 41.693 42.059 0.100 0.000 0.904 48 L HN 0.169 nan 8.230 nan 0.000 0.435 49 I N 0.151 120.697 120.570 -0.038 0.000 2.286 49 I HA -0.316 3.892 4.170 0.064 0.000 0.248 49 I C 2.535 178.649 176.117 -0.004 0.000 1.115 49 I CA 1.393 62.591 61.300 -0.170 0.000 1.392 49 I CB -0.482 37.277 38.000 -0.401 0.000 1.065 49 I HN 0.449 nan 8.210 nan 0.000 0.418 50 N N 0.736 119.444 118.700 0.014 0.000 2.120 50 N HA -0.202 4.576 4.740 0.064 0.000 0.188 50 N C 1.713 177.266 175.510 0.072 0.000 1.024 50 N CA 1.220 54.291 53.050 0.035 0.000 0.852 50 N CB 0.149 38.642 38.487 0.010 0.000 1.003 50 N HN 0.267 nan 8.380 nan 0.000 0.424 51 E N 0.671 120.926 120.200 0.091 0.000 2.021 51 E HA -0.234 4.155 4.350 0.064 0.000 0.200 51 E C 1.795 178.583 176.600 0.313 0.000 1.015 51 E CA 1.036 57.508 56.400 0.119 0.000 0.824 51 E CB -1.110 28.550 29.700 -0.067 0.000 0.762 51 E HN 0.514 nan 8.360 nan 0.000 0.454 52 Y N 1.446 121.972 120.300 0.375 0.000 2.102 52 Y HA -0.255 4.329 4.550 0.057 0.000 0.280 52 Y C 2.325 178.239 175.900 0.023 0.000 1.178 52 Y CA 1.837 60.045 58.100 0.179 0.000 1.146 52 Y CB -0.371 38.086 38.460 -0.005 0.000 0.968 52 Y HN -0.028 nan 8.280 nan 0.000 0.504 53 L N -0.786 120.507 121.223 0.116 0.000 2.217 53 L HA -0.126 4.252 4.340 0.064 0.000 0.211 53 L C 2.212 179.037 176.870 -0.074 0.000 1.107 53 L CA 1.721 56.536 54.840 -0.040 0.000 0.783 53 L CB -0.641 41.437 42.059 0.031 0.000 0.919 53 L HN 0.418 nan 8.230 nan 0.000 0.442 54 T N -5.600 108.942 114.554 -0.020 0.000 3.023 54 T HA 0.077 4.465 4.350 0.064 0.000 0.253 54 T C 0.174 174.859 174.700 -0.025 0.000 1.038 54 T CA -0.288 61.797 62.100 -0.025 0.000 0.962 54 T CB 0.224 69.088 68.868 -0.006 0.000 1.018 54 T HN 0.005 nan 8.240 nan 0.000 0.521 55 D N 1.605 121.996 120.400 -0.015 0.000 2.686 55 D HA 0.184 4.862 4.640 0.064 0.000 0.249 55 D C 0.103 176.391 176.300 -0.020 0.000 1.260 55 D CA -0.632 53.370 54.000 0.003 0.000 0.910 55 D CB 1.610 42.438 40.800 0.046 0.000 1.323 55 D HN 0.167 nan 8.370 nan 0.000 0.561 56 D N 1.443 121.809 120.400 -0.057 0.000 2.355 56 D HA -0.125 4.553 4.640 0.064 0.000 0.218 56 D C 1.258 177.538 176.300 -0.034 0.000 1.004 56 D CA 0.286 54.229 54.000 -0.095 0.000 0.880 56 D CB 0.179 40.917 40.800 -0.103 0.000 0.911 56 D HN 0.270 nan 8.370 nan 0.000 0.528 57 S N 0.272 115.985 115.700 0.021 0.000 2.406 57 S HA -0.126 4.382 4.470 0.064 0.000 0.228 57 S C 0.780 175.456 174.600 0.127 0.000 1.020 57 S CA -0.329 57.902 58.200 0.051 0.000 0.965 57 S CB -0.854 62.374 63.200 0.048 0.000 0.798 57 S HN 0.188 nan 8.310 nan 0.000 0.488 58 F N 3.992 123.922 119.950 -0.034 0.000 2.512 58 F HA 0.414 4.976 4.527 0.059 0.000 0.350 58 F C 0.100 175.909 175.800 0.016 0.000 1.212 58 F CA -1.410 56.589 58.000 -0.001 0.000 1.099 58 F CB -0.679 38.327 39.000 0.009 0.000 1.238 58 F HN 0.249 nan 8.300 nan 0.000 0.600 59 Q N 5.266 125.035 119.800 -0.053 0.000 2.274 59 Q HA 0.550 4.929 4.340 0.064 0.000 0.256 59 Q C -1.417 174.434 176.000 -0.249 0.000 0.927 59 Q CA -0.609 55.111 55.803 -0.140 0.000 0.939 59 Q CB 1.915 30.632 28.738 -0.034 0.000 1.201 59 Q HN 0.605 nan 8.270 nan 0.000 0.426 60 L N 2.016 123.123 121.223 -0.193 0.000 2.464 60 L HA 0.385 4.763 4.340 0.064 0.000 0.266 60 L C -0.488 176.378 176.870 -0.005 0.000 0.965 60 L CA -0.287 54.453 54.840 -0.168 0.000 0.833 60 L CB 2.200 44.049 42.059 -0.350 0.000 1.296 60 L HN 0.731 nan 8.230 nan 0.000 0.405 61 S N 2.072 117.765 115.700 -0.012 0.000 2.569 61 S HA 0.062 4.570 4.470 0.064 0.000 0.274 61 S C 0.700 175.325 174.600 0.042 0.000 1.353 61 S CA 0.099 58.309 58.200 0.017 0.000 1.023 61 S CB 0.450 63.651 63.200 0.002 0.000 0.876 61 S HN 0.685 nan 8.310 nan 0.000 0.540 62 D N 1.633 122.065 120.400 0.054 0.000 2.182 62 D HA -0.104 4.575 4.640 0.064 0.000 0.201 62 D C 2.017 178.390 176.300 0.121 0.000 0.986 62 D CA 1.631 55.684 54.000 0.088 0.000 0.847 62 D CB -0.282 40.541 40.800 0.038 0.000 0.942 62 D HN 0.688 nan 8.370 nan 0.000 0.467 63 Q N 0.431 120.283 119.800 0.086 0.000 2.083 63 Q HA 0.085 4.463 4.340 0.064 0.000 0.198 63 Q C 2.143 178.295 176.000 0.253 0.000 0.969 63 Q CA 1.281 57.215 55.803 0.218 0.000 0.838 63 Q CB -0.313 28.493 28.738 0.114 0.000 0.900 63 Q HN 0.232 nan 8.270 nan 0.000 0.436 64 A N 0.642 123.532 122.820 0.117 0.000 1.845 64 A HA -0.190 4.168 4.320 0.064 0.000 0.215 64 A C 2.092 179.684 177.584 0.013 0.000 1.195 64 A CA 1.500 53.573 52.037 0.059 0.000 0.616 64 A CB -0.805 18.197 19.000 0.003 0.000 0.832 64 A HN 0.379 nan 8.150 nan 0.000 0.443 65 I N -0.782 119.741 120.570 -0.080 0.000 2.264 65 I HA -0.236 3.972 4.170 0.064 0.000 0.248 65 I C 2.179 178.335 176.117 0.064 0.000 1.111 65 I CA 2.300 63.461 61.300 -0.233 0.000 1.382 65 I CB -0.536 37.033 38.000 -0.719 0.000 1.060 65 I HN 0.585 nan 8.210 nan 0.000 0.418 66 H N 0.198 119.352 119.070 0.140 0.000 2.321 66 H HA -0.118 4.477 4.556 0.066 0.000 0.300 66 H C 2.067 177.487 175.328 0.154 0.000 1.087 66 H CA 2.248 58.436 56.048 0.234 0.000 1.319 66 H CB -0.236 29.691 29.762 0.275 0.000 1.379 66 H HN 0.365 nan 8.280 nan 0.000 0.501 67 L N -0.145 121.162 121.223 0.139 0.000 2.201 67 L HA -0.136 4.243 4.340 0.064 0.000 0.212 67 L C 2.379 179.234 176.870 -0.026 0.000 1.105 67 L CA 0.600 55.453 54.840 0.021 0.000 0.775 67 L CB -0.303 41.796 42.059 0.066 0.000 0.913 67 L HN 0.354 nan 8.230 nan 0.000 0.440 68 L N -1.480 119.716 121.223 -0.044 0.000 2.093 68 L HA -0.194 4.184 4.340 0.064 0.000 0.208 68 L C 2.539 179.338 176.870 -0.117 0.000 1.085 68 L CA 1.258 56.035 54.840 -0.105 0.000 0.755 68 L CB -0.469 41.472 42.059 -0.197 0.000 0.904 68 L HN 0.157 nan 8.230 nan 0.000 0.435 69 F N -0.254 119.613 119.950 -0.140 0.000 2.171 69 F HA -0.220 4.337 4.527 0.050 0.000 0.300 69 F C 2.980 178.642 175.800 -0.230 0.000 1.090 69 F CA 1.675 59.575 58.000 -0.166 0.000 1.293 69 F CB -0.530 38.349 39.000 -0.201 0.000 1.013 69 F HN 0.005 nan 8.300 nan 0.000 0.486 70 S N -0.449 115.204 115.700 -0.078 0.000 2.377 70 S HA -0.063 4.445 4.470 0.064 0.000 0.223 70 S C 2.340 176.962 174.600 0.037 0.000 1.030 70 S CA 0.906 59.025 58.200 -0.136 0.000 0.970 70 S CB -0.523 62.585 63.200 -0.154 0.000 0.830 70 S HN 0.267 nan 8.310 nan 0.000 0.473 71 A N 2.239 125.101 122.820 0.070 0.000 1.908 71 A HA -0.185 4.174 4.320 0.064 0.000 0.218 71 A C 2.057 179.714 177.584 0.122 0.000 1.181 71 A CA 1.870 53.980 52.037 0.122 0.000 0.627 71 A CB -1.249 17.774 19.000 0.039 0.000 0.818 71 A HN 0.785 nan 8.150 nan 0.000 0.445 72 N N -0.677 118.060 118.700 0.062 0.000 2.205 72 N HA -0.180 4.598 4.740 0.064 0.000 0.186 72 N C 1.929 177.525 175.510 0.143 0.000 1.015 72 N CA 1.182 54.296 53.050 0.106 0.000 0.862 72 N CB -0.089 38.461 38.487 0.106 0.000 0.986 72 N HN 0.538 nan 8.380 nan 0.000 0.429 73 R N -0.952 119.498 120.500 -0.083 0.000 2.100 73 R HA -0.035 4.343 4.340 0.064 0.000 0.220 73 R C 1.786 178.024 176.300 -0.104 0.000 1.091 73 R CA 0.928 56.840 56.100 -0.313 0.000 0.986 73 R CB -0.222 29.621 30.300 -0.762 0.000 0.888 73 R HN 0.342 nan 8.270 nan 0.000 0.444 74 W N 2.090 123.354 121.300 -0.060 0.000 2.425 74 W HA -0.132 4.571 4.660 0.072 0.000 0.277 74 W C 2.057 178.588 176.519 0.020 0.000 1.231 74 W CA 1.035 58.365 57.345 -0.025 0.000 1.248 74 W CB 0.173 29.598 29.460 -0.058 0.000 1.117 74 W HN 0.257 nan 8.180 nan 0.000 0.568 75 E N -0.487 119.867 120.200 0.258 0.000 2.285 75 E HA -0.145 4.243 4.350 0.064 0.000 0.194 75 E C 1.592 178.291 176.600 0.166 0.000 0.997 75 E CA 1.013 57.523 56.400 0.182 0.000 0.845 75 E CB -0.287 29.493 29.700 0.134 0.000 0.782 75 E HN 0.210 nan 8.360 nan 0.000 0.491 76 I N 0.778 121.466 120.570 0.197 0.000 3.939 76 I HA -0.015 4.193 4.170 0.064 0.000 0.313 76 I C 2.316 178.531 176.117 0.163 0.000 1.274 76 I CA 0.126 61.536 61.300 0.184 0.000 1.301 76 I CB -0.203 37.953 38.000 0.259 0.000 1.105 76 I HN 0.074 nan 8.210 nan 0.000 0.427 77 V N 2.155 122.161 119.914 0.152 0.000 2.370 77 V HA -0.314 3.845 4.120 0.064 0.000 0.252 77 V C 2.121 178.261 176.094 0.076 0.000 1.068 77 V CA 2.335 64.689 62.300 0.091 0.000 1.061 77 V CB -0.298 31.514 31.823 -0.019 0.000 0.656 77 V HN 0.352 nan 8.190 nan 0.000 0.455 78 D N -0.515 119.945 120.400 0.101 0.000 2.178 78 D HA -0.146 4.533 4.640 0.064 0.000 0.202 78 D C 2.196 178.528 176.300 0.053 0.000 0.974 78 D CA 1.309 55.354 54.000 0.075 0.000 0.841 78 D CB -0.140 40.712 40.800 0.087 0.000 0.953 78 D HN 0.552 nan 8.370 nan 0.000 0.478 79 K N 0.341 120.775 120.400 0.058 0.000 2.155 79 K HA 0.004 4.363 4.320 0.064 0.000 0.203 79 K C 2.314 178.934 176.600 0.034 0.000 1.052 79 K CA 0.415 56.728 56.287 0.044 0.000 0.948 79 K CB 0.211 32.735 32.500 0.040 0.000 0.728 79 K HN 0.170 nan 8.250 nan 0.000 0.448 80 I N 1.460 122.050 120.570 0.034 0.000 2.142 80 I HA -0.285 3.923 4.170 0.064 0.000 0.240 80 I C 2.610 178.731 176.117 0.008 0.000 1.078 80 I CA 1.254 62.564 61.300 0.017 0.000 1.343 80 I CB -0.256 37.756 38.000 0.020 0.000 1.046 80 I HN 0.139 nan 8.210 nan 0.000 0.405 81 K N 1.443 121.829 120.400 -0.023 0.000 2.063 81 K HA -0.265 4.094 4.320 0.064 0.000 0.208 81 K C 2.256 178.881 176.600 0.042 0.000 1.048 81 K CA 1.647 57.892 56.287 -0.069 0.000 0.928 81 K CB -0.056 32.347 32.500 -0.163 0.000 0.713 81 K HN 0.131 nan 8.250 nan 0.000 0.442 82 K N 0.557 120.984 120.400 0.044 0.000 1.991 82 K HA -0.194 4.164 4.320 0.064 0.000 0.212 82 K C 1.587 178.229 176.600 0.069 0.000 1.049 82 K CA 2.145 58.471 56.287 0.066 0.000 0.932 82 K CB -0.156 32.376 32.500 0.053 0.000 0.717 82 K HN 0.156 nan 8.250 nan 0.000 0.441 83 D N 0.863 121.293 120.400 0.050 0.000 2.133 83 D HA -0.179 4.500 4.640 0.064 0.000 0.195 83 D C 1.965 178.291 176.300 0.044 0.000 0.997 83 D CA 0.857 54.883 54.000 0.043 0.000 0.840 83 D CB -0.181 40.636 40.800 0.027 0.000 0.947 83 D HN 0.117 nan 8.370 nan 0.000 0.452 84 L N 0.392 121.650 121.223 0.058 0.000 2.042 84 L HA -0.152 4.226 4.340 0.064 0.000 0.210 84 L C 2.258 179.136 176.870 0.012 0.000 1.076 84 L CA 1.040 55.913 54.840 0.054 0.000 0.749 84 L CB -0.816 41.336 42.059 0.155 0.000 0.893 84 L HN 0.080 nan 8.230 nan 0.000 0.432 85 L N -0.629 120.643 121.223 0.081 0.000 2.141 85 L HA -0.151 4.227 4.340 0.064 0.000 0.209 85 L C 2.105 179.029 176.870 0.089 0.000 1.094 85 L CA 1.339 56.220 54.840 0.069 0.000 0.763 85 L CB -0.890 41.283 42.059 0.190 0.000 0.908 85 L HN 0.371 nan 8.230 nan 0.000 0.437 86 E N -0.879 119.370 120.200 0.081 0.000 2.438 86 E HA 0.132 4.520 4.350 0.064 0.000 0.192 86 E C 1.361 177.999 176.600 0.062 0.000 1.110 86 E CA 0.473 56.925 56.400 0.087 0.000 0.893 86 E CB -0.251 29.490 29.700 0.068 0.000 0.990 86 E HN 0.528 nan 8.360 nan 0.000 0.490 87 G N 1.753 110.565 108.800 0.019 0.000 2.179 87 G HA2 -0.333 3.665 3.960 0.064 0.000 0.260 87 G HA3 -0.333 3.665 3.960 0.064 0.000 0.260 87 G C 0.166 175.066 174.900 0.001 0.000 0.977 87 G CA 0.177 45.276 45.100 -0.002 0.000 0.641 87 G HN 0.228 nan 8.290 nan 0.000 0.533 88 K N 0.915 121.323 120.400 0.013 0.000 2.218 88 K HA 0.385 4.744 4.320 0.064 0.000 0.276 88 K C 0.087 176.695 176.600 0.014 0.000 1.022 88 K CA -0.639 55.662 56.287 0.023 0.000 0.946 88 K CB 0.512 33.033 32.500 0.036 0.000 1.000 88 K HN 0.167 nan 8.250 nan 0.000 0.468 89 N N 1.988 120.704 118.700 0.027 0.000 2.508 89 N HA 0.380 5.159 4.740 0.064 0.000 0.285 89 N C -0.430 175.097 175.510 0.029 0.000 1.144 89 N CA -0.184 52.879 53.050 0.022 0.000 0.978 89 N CB 1.067 39.578 38.487 0.039 0.000 1.180 89 N HN 0.378 nan 8.380 nan 0.000 0.484 90 I N 0.959 121.533 120.570 0.007 0.000 2.533 90 I HA 0.266 4.474 4.170 0.064 0.000 0.290 90 I C -0.702 175.403 176.117 -0.020 0.000 1.056 90 I CA -0.914 60.377 61.300 -0.014 0.000 1.057 90 I CB 2.267 40.244 38.000 -0.039 0.000 1.240 90 I HN -0.036 nan 8.210 nan 0.000 0.423 91 V N 6.795 126.694 119.914 -0.025 0.000 2.384 91 V HA 0.472 4.630 4.120 0.064 0.000 0.287 91 V C 0.008 176.070 176.094 -0.054 0.000 1.020 91 V CA -0.367 61.925 62.300 -0.013 0.000 0.850 91 V CB 1.708 33.553 31.823 0.037 0.000 0.987 91 V HN 0.647 nan 8.190 nan 0.000 0.436 92 M N 3.835 123.415 119.600 -0.033 0.000 2.364 92 M HA 0.439 4.957 4.480 0.064 0.000 0.334 92 M C -0.756 175.572 176.300 0.047 0.000 1.107 92 M CA -0.528 54.762 55.300 -0.016 0.000 0.988 92 M CB 1.845 34.432 32.600 -0.022 0.000 1.673 92 M HN 0.529 nan 8.290 nan 0.000 0.441 93 D N 5.147 125.579 120.400 0.053 0.000 2.485 93 D HA 0.369 5.047 4.640 0.064 0.000 0.229 93 D C -0.651 175.757 176.300 0.179 0.000 1.101 93 D CA 0.238 54.290 54.000 0.087 0.000 0.906 93 D CB 0.355 41.177 40.800 0.037 0.000 1.019 93 D HN 0.594 nan 8.370 nan 0.000 0.516 94 R N 0.862 121.505 120.500 0.238 0.000 1.324 94 R HA -0.213 4.165 4.340 0.064 0.000 0.434 94 R C -1.424 175.146 176.300 0.450 0.000 1.325 94 R CA 0.004 56.294 56.100 0.316 0.000 1.172 94 R CB -0.910 29.540 30.300 0.250 0.000 3.276 94 R HN 0.554 nan 8.270 nan 0.000 0.517 95 Y N 0.001 120.389 120.300 0.146 0.000 2.484 95 Y HA 0.254 4.834 4.550 0.050 0.000 0.246 95 Y C 0.967 176.743 175.900 -0.207 0.000 1.814 95 Y CA 0.151 58.219 58.100 -0.053 0.000 1.030 95 Y CB -0.144 38.337 38.460 0.035 0.000 3.633 95 Y HN 0.162 nan 8.280 nan 0.000 0.281 96 V N 1.191 120.691 119.914 -0.690 0.000 2.332 96 V HA -0.311 3.847 4.120 0.064 0.000 0.248 96 V C 1.813 177.595 176.094 -0.521 0.000 1.055 96 V CA 2.654 64.408 62.300 -0.909 0.000 1.038 96 V CB -0.910 29.923 31.823 -1.649 0.000 0.651 96 V HN 0.746 nan 8.190 nan 0.000 0.450 97 Y N 0.629 120.901 120.300 -0.046 0.000 2.128 97 Y HA -0.220 4.362 4.550 0.054 0.000 0.284 97 Y C 2.909 178.823 175.900 0.024 0.000 1.154 97 Y CA 1.637 59.791 58.100 0.090 0.000 1.149 97 Y CB -1.140 37.543 38.460 0.373 0.000 0.976 97 Y HN 0.149 nan 8.280 nan 0.000 0.505 98 S N -0.325 115.560 115.700 0.307 0.000 2.382 98 S HA -0.167 4.341 4.470 0.064 0.000 0.228 98 S C 2.437 177.037 174.600 -0.001 0.000 1.027 98 S CA 1.106 59.454 58.200 0.246 0.000 0.991 98 S CB -0.992 62.332 63.200 0.206 0.000 0.823 98 S HN 0.667 nan 8.310 nan 0.000 0.469 99 G N 1.240 109.948 108.800 -0.153 0.000 2.476 99 G HA2 -0.195 3.803 3.960 0.064 0.000 0.218 99 G HA3 -0.195 3.803 3.960 0.064 0.000 0.218 99 G C 1.449 176.315 174.900 -0.057 0.000 1.164 99 G CA 1.288 46.243 45.100 -0.241 0.000 0.768 99 G HN 0.442 nan 8.290 nan 0.000 0.560 100 V N 1.420 121.291 119.914 -0.072 0.000 2.283 100 V HA -0.043 4.115 4.120 0.064 0.000 0.243 100 V C 3.314 179.359 176.094 -0.080 0.000 1.039 100 V CA 1.944 64.237 62.300 -0.012 0.000 1.016 100 V CB -0.981 30.807 31.823 -0.058 0.000 0.650 100 V HN 0.490 nan 8.190 nan 0.000 0.449 101 A N -0.648 122.020 122.820 -0.253 0.000 1.851 101 A HA -0.257 4.101 4.320 0.064 0.000 0.216 101 A C 2.093 179.469 177.584 -0.346 0.000 1.195 101 A CA 2.193 53.944 52.037 -0.476 0.000 0.622 101 A CB -0.970 17.274 19.000 -1.259 0.000 0.831 101 A HN 0.556 nan 8.150 nan 0.000 0.444 102 Y N 0.451 120.580 120.300 -0.285 0.000 2.274 102 Y HA -0.133 4.472 4.550 0.091 0.000 0.290 102 Y C 3.032 178.892 175.900 -0.067 0.000 1.145 102 Y CA 1.464 59.464 58.100 -0.166 0.000 1.203 102 Y CB -0.358 38.102 38.460 0.000 0.000 0.984 102 Y HN 0.272 nan 8.280 nan 0.000 0.533 103 S N -0.785 114.994 115.700 0.133 0.000 2.388 103 S HA -0.044 4.465 4.470 0.064 0.000 0.223 103 S C 2.297 176.914 174.600 0.029 0.000 1.034 103 S CA 0.740 59.023 58.200 0.139 0.000 0.963 103 S CB -0.429 62.932 63.200 0.268 0.000 0.827 103 S HN 0.471 nan 8.310 nan 0.000 0.481 104 A N 1.407 124.211 122.820 -0.026 0.000 2.015 104 A HA 0.206 4.564 4.320 0.064 0.000 0.219 104 A C 2.195 179.738 177.584 -0.069 0.000 1.163 104 A CA 1.439 53.443 52.037 -0.055 0.000 0.646 104 A CB -0.794 18.165 19.000 -0.068 0.000 0.806 104 A HN 0.488 nan 8.150 nan 0.000 0.448 105 A N -0.067 122.685 122.820 -0.115 0.000 2.125 105 A HA -0.109 4.249 4.320 0.064 0.000 0.219 105 A C 1.956 179.565 177.584 0.041 0.000 1.156 105 A CA 1.539 53.492 52.037 -0.142 0.000 0.671 105 A CB -0.370 18.373 19.000 -0.427 0.000 0.794 105 A HN 0.583 nan 8.150 nan 0.000 0.459 106 K N -1.347 119.117 120.400 0.105 0.000 2.217 106 K HA 0.099 4.457 4.320 0.064 0.000 0.202 106 K C 1.172 177.792 176.600 0.033 0.000 1.051 106 K CA 0.532 56.891 56.287 0.120 0.000 0.952 106 K CB -0.230 32.303 32.500 0.055 0.000 0.736 106 K HN 0.676 nan 8.250 nan 0.000 0.453 107 G N 2.189 110.986 108.800 -0.006 0.000 2.198 107 G HA2 -0.234 3.764 3.960 0.064 0.000 0.257 107 G HA3 -0.234 3.764 3.960 0.064 0.000 0.257 107 G C -0.080 174.790 174.900 -0.050 0.000 1.042 107 G CA 0.307 45.389 45.100 -0.029 0.000 0.791 107 G HN 0.242 nan 8.290 nan 0.000 0.502 108 T N 0.630 115.141 114.554 -0.072 0.000 2.897 108 T HA 0.285 4.674 4.350 0.064 0.000 0.294 108 T C 0.776 175.390 174.700 -0.144 0.000 1.004 108 T CA -0.247 61.791 62.100 -0.103 0.000 1.106 108 T CB 1.038 69.836 68.868 -0.117 0.000 0.949 108 T HN 0.458 nan 8.240 nan 0.000 0.520 109 N N 1.475 120.092 118.700 -0.137 0.000 2.365 109 N HA 0.005 4.784 4.740 0.064 0.000 0.265 109 N C 1.347 176.715 175.510 -0.236 0.000 1.288 109 N CA 1.284 54.243 53.050 -0.150 0.000 0.869 109 N CB 0.149 38.564 38.487 -0.119 0.000 1.071 109 N HN 0.981 nan 8.380 nan 0.000 0.480 110 G N 3.840 112.499 108.800 -0.235 0.000 2.299 110 G HA2 -0.271 3.727 3.960 0.064 0.000 0.237 110 G HA3 -0.271 3.727 3.960 0.064 0.000 0.237 110 G C 0.455 175.067 174.900 -0.479 0.000 1.027 110 G CA 0.226 45.118 45.100 -0.345 0.000 0.619 110 G HN 0.615 nan 8.290 nan 0.000 0.513 111 M N 3.257 122.587 119.600 -0.450 0.000 3.690 111 M HA 0.277 4.796 4.480 0.064 0.000 0.209 111 M C 0.512 176.751 176.300 -0.102 0.000 1.403 111 M CA -0.048 55.033 55.300 -0.365 0.000 1.621 111 M CB -0.105 32.271 32.600 -0.373 0.000 1.056 111 M HN 0.511 nan 8.290 nan 0.000 0.593 112 D N 0.063 120.450 120.400 -0.023 0.000 2.478 112 D HA 0.143 4.821 4.640 0.064 0.000 0.274 112 D C 1.031 177.364 176.300 0.054 0.000 1.234 112 D CA -0.529 53.475 54.000 0.007 0.000 1.069 112 D CB 0.717 41.520 40.800 0.004 0.000 1.113 112 D HN 0.237 nan 8.370 nan 0.000 0.571 113 L N -0.482 120.758 121.223 0.029 0.000 2.012 113 L HA -0.174 4.205 4.340 0.064 0.000 0.210 113 L C 2.024 178.926 176.870 0.053 0.000 1.073 113 L CA 1.619 56.476 54.840 0.028 0.000 0.748 113 L CB -0.467 41.599 42.059 0.011 0.000 0.891 113 L HN 0.377 nan 8.230 nan 0.000 0.431 114 D N -0.883 119.558 120.400 0.068 0.000 2.117 114 D HA -0.241 4.438 4.640 0.064 0.000 0.197 114 D C 1.793 178.149 176.300 0.094 0.000 0.987 114 D CA 1.400 55.442 54.000 0.071 0.000 0.829 114 D CB -0.190 40.651 40.800 0.068 0.000 0.961 114 D HN 0.442 nan 8.370 nan 0.000 0.460 115 W N 1.436 122.710 121.300 -0.043 0.000 2.358 115 W HA -0.223 4.474 4.660 0.062 0.000 0.303 115 W C 2.426 178.909 176.519 -0.059 0.000 1.208 115 W CA 1.041 58.356 57.345 -0.050 0.000 1.274 115 W CB -0.467 28.949 29.460 -0.073 0.000 1.138 115 W HN -0.054 nan 8.180 nan 0.000 0.515 116 C N 0.133 119.546 119.300 0.188 0.000 2.411 116 C HA -0.209 4.290 4.460 0.064 0.000 0.279 116 C C 2.807 177.811 174.990 0.024 0.000 1.288 116 C CA 1.252 60.285 59.018 0.024 0.000 1.764 116 C CB -1.532 26.227 27.740 0.031 0.000 1.974 116 C HN 0.460 nan 8.230 nan 0.000 0.498 117 L N 0.224 121.417 121.223 -0.049 0.000 2.095 117 L HA -0.118 4.260 4.340 0.064 0.000 0.204 117 L C 2.692 179.473 176.870 -0.148 0.000 1.080 117 L CA 1.302 56.075 54.840 -0.113 0.000 0.759 117 L CB -0.570 41.448 42.059 -0.069 0.000 0.914 117 L HN 0.303 nan 8.230 nan 0.000 0.439 118 Q N 0.307 120.008 119.800 -0.164 0.000 2.124 118 Q HA -0.250 4.128 4.340 0.064 0.000 0.215 118 Q C -0.191 175.719 176.000 -0.151 0.000 1.015 118 Q CA 2.372 58.071 55.803 -0.174 0.000 0.890 118 Q CB -2.250 26.333 28.738 -0.259 0.000 0.966 118 Q HN 0.438 nan 8.270 nan 0.000 0.412 119 P HA -0.108 nan 4.420 nan 0.000 0.217 119 P C 0.555 177.905 177.300 0.082 0.000 1.148 119 P CA 1.343 64.380 63.100 -0.104 0.000 0.828 119 P CB -0.052 31.550 31.700 -0.163 0.000 0.783 120 D N -1.382 118.971 120.400 -0.077 0.000 2.347 120 D HA 0.004 4.683 4.640 0.064 0.000 0.213 120 D C 0.340 176.603 176.300 -0.062 0.000 0.985 120 D CA 0.303 54.187 54.000 -0.192 0.000 0.879 120 D CB -0.112 40.357 40.800 -0.552 0.000 0.919 120 D HN 0.005 nan 8.370 nan 0.000 0.526 121 V N 0.427 120.371 119.914 0.050 0.000 2.540 121 V HA 0.307 4.466 4.120 0.064 0.000 0.297 121 V C 1.642 177.902 176.094 0.275 0.000 1.024 121 V CA 1.299 63.682 62.300 0.138 0.000 1.105 121 V CB 0.775 32.647 31.823 0.082 0.000 0.938 121 V HN 0.479 nan 8.190 nan 0.000 0.482 122 G N 3.913 112.876 108.800 0.271 0.000 2.238 122 G HA2 -0.179 3.820 3.960 0.064 0.000 0.217 122 G HA3 -0.179 3.820 3.960 0.064 0.000 0.217 122 G C 0.047 175.121 174.900 0.291 0.000 0.996 122 G CA -0.165 45.116 45.100 0.301 0.000 0.632 122 G HN 0.536 nan 8.290 nan 0.000 0.503 123 L N 1.346 122.595 121.223 0.044 0.000 2.436 123 L HA 0.459 4.837 4.340 0.064 0.000 0.265 123 L C 1.330 178.341 176.870 0.235 0.000 1.168 123 L CA -0.773 53.928 54.840 -0.232 0.000 0.815 123 L CB 0.860 42.546 42.059 -0.621 0.000 1.109 123 L HN 0.145 nan 8.230 nan 0.000 0.462 124 L N 3.135 124.450 121.223 0.153 0.000 2.540 124 L HA -0.009 4.369 4.340 0.064 0.000 0.276 124 L C 0.410 177.337 176.870 0.095 0.000 1.212 124 L CA 0.570 55.408 54.840 -0.004 0.000 0.893 124 L CB 0.181 42.187 42.059 -0.088 0.000 1.138 124 L HN 0.524 nan 8.230 nan 0.000 0.491 125 K N 5.593 125.889 120.400 -0.173 0.000 2.156 125 K HA 0.420 4.778 4.320 0.064 0.000 0.271 125 K C -2.368 174.140 176.600 -0.152 0.000 0.995 125 K CA -1.804 54.289 56.287 -0.324 0.000 0.890 125 K CB 1.409 33.500 32.500 -0.683 0.000 1.073 125 K HN 0.191 nan 8.250 nan 0.000 0.454 126 P HA -0.027 nan 4.420 nan 0.000 0.267 126 P C -0.373 176.899 177.300 -0.047 0.000 1.200 126 P CA -0.028 63.056 63.100 -0.026 0.000 0.772 126 P CB 0.560 32.305 31.700 0.075 0.000 0.855 127 D N 0.614 120.984 120.400 -0.051 0.000 2.234 127 D HA 0.010 4.688 4.640 0.064 0.000 0.205 127 D C 0.365 176.641 176.300 -0.041 0.000 0.962 127 D CA 1.392 55.354 54.000 -0.063 0.000 0.855 127 D CB 0.180 40.933 40.800 -0.079 0.000 0.951 127 D HN 0.104 nan 8.370 nan 0.000 0.500 128 L N -0.000 121.213 121.223 -0.015 0.000 2.543 128 L HA 0.284 4.662 4.340 0.064 0.000 0.265 128 L C -1.351 175.548 176.870 0.049 0.000 0.945 128 L CA -0.194 54.648 54.840 0.003 0.000 0.869 128 L CB 2.438 44.481 42.059 -0.025 0.000 1.294 128 L HN -0.347 nan 8.230 nan 0.000 0.405 129 T N 5.829 120.430 114.554 0.079 0.000 2.792 129 T HA 0.669 5.057 4.350 0.064 0.000 0.280 129 T C -0.636 174.114 174.700 0.083 0.000 0.990 129 T CA -0.242 61.937 62.100 0.132 0.000 0.960 129 T CB 1.055 70.053 68.868 0.216 0.000 0.939 129 T HN 0.432 nan 8.240 nan 0.000 0.439 130 L N 3.601 124.875 121.223 0.085 0.000 2.298 130 L HA 0.548 4.927 4.340 0.064 0.000 0.284 130 L C -0.826 176.080 176.870 0.061 0.000 1.013 130 L CA -0.873 54.000 54.840 0.055 0.000 0.824 130 L CB 1.093 43.165 42.059 0.022 0.000 1.221 130 L HN 0.583 nan 8.230 nan 0.000 0.418 131 F N 5.050 124.953 119.950 -0.078 0.000 2.361 131 F HA 0.468 5.036 4.527 0.068 0.000 0.364 131 F C -0.462 175.265 175.800 -0.121 0.000 1.120 131 F CA -0.554 57.362 58.000 -0.140 0.000 1.102 131 F CB 0.655 39.538 39.000 -0.194 0.000 1.183 131 F HN 0.225 nan 8.300 nan 0.000 0.476 132 L N 6.651 127.428 121.223 -0.742 0.000 2.278 132 L HA 0.383 4.762 4.340 0.064 0.000 0.287 132 L C -0.012 176.437 176.870 -0.701 0.000 1.072 132 L CA -0.397 54.133 54.840 -0.518 0.000 0.819 132 L CB 0.582 42.442 42.059 -0.331 0.000 1.176 132 L HN 0.709 nan 8.230 nan 0.000 0.435 133 S N 1.523 117.009 115.700 -0.357 0.000 2.568 133 S HA 0.866 5.374 4.470 0.064 0.000 0.293 133 S C -0.333 174.218 174.600 -0.081 0.000 1.089 133 S CA -0.676 57.407 58.200 -0.195 0.000 0.945 133 S CB 2.297 65.551 63.200 0.090 0.000 1.077 133 S HN 0.501 nan 8.310 nan 0.000 0.485 134 T N 0.659 115.185 114.554 -0.047 0.000 2.907 134 T HA 0.573 4.961 4.350 0.064 0.000 0.290 134 T C -0.645 174.053 174.700 -0.003 0.000 1.066 134 T CA -1.023 61.061 62.100 -0.026 0.000 1.012 134 T CB 1.251 70.099 68.868 -0.035 0.000 1.184 134 T HN 0.620 nan 8.240 nan 0.000 0.522 147 G N 3.380 111.809 108.800 -0.619 0.000 2.199 147 G HA2 -0.287 3.711 3.960 0.064 0.000 0.254 147 G HA3 -0.287 3.711 3.960 0.064 0.000 0.254 147 G C 0.774 175.571 174.900 -0.172 0.000 0.982 147 G CA 0.419 45.297 45.100 -0.371 0.000 0.632 147 G HN 0.693 nan 8.290 nan 0.000 0.529 148 D N 0.885 121.216 120.400 -0.115 0.000 2.117 148 D HA -0.012 4.667 4.640 0.064 0.000 0.197 148 D C 1.103 177.358 176.300 -0.075 0.000 0.987 148 D CA 1.238 55.203 54.000 -0.058 0.000 0.829 148 D CB 0.206 40.995 40.800 -0.019 0.000 0.961 148 D HN 0.675 nan 8.370 nan 0.000 0.460 149 E N 0.323 120.465 120.200 -0.097 0.000 2.214 149 E HA 0.261 4.649 4.350 0.064 0.000 0.274 149 E C 0.757 177.291 176.600 -0.110 0.000 0.977 149 E CA -0.663 55.682 56.400 -0.093 0.000 0.827 149 E CB 2.163 31.828 29.700 -0.059 0.000 1.130 149 E HN -0.111 nan 8.360 nan 0.000 0.394 150 R N 0.908 121.318 120.500 -0.150 0.000 2.189 150 R HA -0.230 4.149 4.340 0.064 0.000 0.252 150 R C 1.023 177.386 176.300 0.104 0.000 1.134 150 R CA 1.894 57.916 56.100 -0.130 0.000 0.954 150 R CB -0.157 29.947 30.300 -0.326 0.000 0.890 150 R HN 0.548 nan 8.270 nan 0.000 0.443 151 Y N 0.356 120.698 120.300 0.070 0.000 2.462 151 Y HA 0.156 4.742 4.550 0.060 0.000 0.293 151 Y C -0.035 176.021 175.900 0.260 0.000 1.195 151 Y CA -0.102 58.146 58.100 0.247 0.000 1.276 151 Y CB -0.238 38.585 38.460 0.604 0.000 1.082 151 Y HN 0.056 nan 8.280 nan 0.000 0.514 152 E N 1.357 121.622 120.200 0.108 0.000 2.028 152 E HA 0.188 4.576 4.350 0.064 0.000 0.275 152 E C -0.076 176.293 176.600 -0.386 0.000 1.171 152 E CA -0.197 56.041 56.400 -0.270 0.000 1.186 152 E CB 0.057 29.353 29.700 -0.674 0.000 1.256 152 E HN 0.182 nan 8.360 nan 0.000 0.474 153 T N -3.015 111.613 114.554 0.123 0.000 2.921 153 T HA 0.167 4.555 4.350 0.064 0.000 0.297 153 T C 1.066 176.015 174.700 0.414 0.000 1.013 153 T CA -0.826 61.433 62.100 0.266 0.000 0.990 153 T CB 1.566 70.542 68.868 0.181 0.000 1.023 153 T HN -0.040 nan 8.240 nan 0.000 0.447 154 V N 2.701 122.870 119.914 0.426 0.000 2.317 154 V HA -0.215 3.944 4.120 0.064 0.000 0.251 154 V C 2.834 179.045 176.094 0.195 0.000 1.065 154 V CA 2.292 64.755 62.300 0.271 0.000 1.049 154 V CB -0.748 31.169 31.823 0.157 0.000 0.651 154 V HN 1.020 nan 8.190 nan 0.000 0.450 155 K N -1.062 119.451 120.400 0.188 0.000 2.097 155 K HA -0.192 4.167 4.320 0.064 0.000 0.206 155 K C 2.125 178.839 176.600 0.190 0.000 1.049 155 K CA 1.667 58.046 56.287 0.153 0.000 0.933 155 K CB -0.186 32.395 32.500 0.134 0.000 0.717 155 K HN 0.417 nan 8.250 nan 0.000 0.442 156 F N 2.200 122.189 119.950 0.065 0.000 2.128 156 F HA -0.115 4.447 4.527 0.058 0.000 0.295 156 F C 2.333 178.146 175.800 0.023 0.000 1.100 156 F CA 1.185 59.202 58.000 0.027 0.000 1.260 156 F CB -0.265 38.759 39.000 0.039 0.000 1.009 156 F HN 0.042 nan 8.300 nan 0.000 0.476 157 Q N 0.364 120.211 119.800 0.078 0.000 2.112 157 Q HA -0.228 4.150 4.340 0.064 0.000 0.206 157 Q C 2.140 178.100 176.000 -0.067 0.000 0.987 157 Q CA 1.600 57.406 55.803 0.004 0.000 0.858 157 Q CB -0.638 28.214 28.738 0.190 0.000 0.905 157 Q HN 0.448 nan 8.270 nan 0.000 0.420 158 E N 0.960 121.151 120.200 -0.015 0.000 2.110 158 E HA -0.136 4.253 4.350 0.064 0.000 0.193 158 E C 1.890 178.441 176.600 -0.082 0.000 0.988 158 E CA 0.998 57.385 56.400 -0.021 0.000 0.804 158 E CB 0.059 29.766 29.700 0.012 0.000 0.745 158 E HN 0.345 nan 8.360 nan 0.000 0.458 159 K N 0.223 120.532 120.400 -0.151 0.000 2.057 159 K HA -0.099 4.259 4.320 0.064 0.000 0.206 159 K C 2.261 178.671 176.600 -0.316 0.000 1.050 159 K CA 1.361 57.525 56.287 -0.206 0.000 0.935 159 K CB -0.212 32.174 32.500 -0.190 0.000 0.715 159 K HN 0.119 nan 8.250 nan 0.000 0.439 160 V N 0.054 119.654 119.914 -0.523 0.000 2.515 160 V HA -0.183 3.976 4.120 0.064 0.000 0.250 160 V C 2.116 178.112 176.094 -0.163 0.000 1.058 160 V CA 1.627 63.595 62.300 -0.554 0.000 1.064 160 V CB -0.432 30.782 31.823 -1.014 0.000 0.675 160 V HN 0.205 nan 8.190 nan 0.000 0.461 161 K N -0.513 119.867 120.400 -0.034 0.000 2.097 161 K HA -0.230 4.128 4.320 0.064 0.000 0.205 161 K C 2.330 178.972 176.600 0.069 0.000 1.050 161 K CA 1.846 58.216 56.287 0.139 0.000 0.938 161 K CB -0.107 32.452 32.500 0.098 0.000 0.718 161 K HN 0.509 nan 8.250 nan 0.000 0.442 162 Q N 0.167 119.955 119.800 -0.021 0.000 2.050 162 Q HA -0.091 4.287 4.340 0.064 0.000 0.202 162 Q C 1.873 177.840 176.000 -0.055 0.000 0.980 162 Q CA 2.396 58.177 55.803 -0.037 0.000 0.840 162 Q CB -0.383 28.322 28.738 -0.055 0.000 0.898 162 Q HN 0.333 nan 8.270 nan 0.000 0.424 163 T N 0.044 114.535 114.554 -0.104 0.000 2.746 163 T HA -0.118 4.271 4.350 0.064 0.000 0.267 163 T C 1.373 176.000 174.700 -0.122 0.000 1.039 163 T CA 1.088 63.105 62.100 -0.139 0.000 1.142 163 T CB -0.438 68.291 68.868 -0.231 0.000 0.866 163 T HN 0.130 nan 8.240 nan 0.000 0.444 164 F N 1.532 121.371 119.950 -0.186 0.000 2.069 164 F HA -0.115 4.440 4.527 0.048 0.000 0.298 164 F C 2.391 177.957 175.800 -0.389 0.000 1.113 164 F CA 1.076 58.911 58.000 -0.275 0.000 1.214 164 F CB -0.510 38.324 39.000 -0.278 0.000 0.978 164 F HN 0.049 nan 8.300 nan 0.000 0.474 165 M N -0.409 119.132 119.600 -0.098 0.000 2.117 165 M HA -0.204 4.315 4.480 0.064 0.000 0.262 165 M C 2.156 178.392 176.300 -0.106 0.000 1.065 165 M CA 1.464 56.672 55.300 -0.154 0.000 1.114 165 M CB -1.239 31.312 32.600 -0.081 0.000 1.361 165 M HN -0.004 nan 8.290 nan 0.000 0.408 166 K N 0.297 120.653 120.400 -0.073 0.000 2.009 166 K HA -0.151 4.207 4.320 0.064 0.000 0.210 166 K C 2.113 178.682 176.600 -0.051 0.000 1.049 166 K CA 1.188 57.441 56.287 -0.056 0.000 0.929 166 K CB -0.956 31.512 32.500 -0.052 0.000 0.714 166 K HN 0.228 nan 8.250 nan 0.000 0.440 167 L N 1.607 122.796 121.223 -0.056 0.000 1.970 167 L HA -0.172 4.207 4.340 0.064 0.000 0.212 167 L C 2.274 179.125 176.870 -0.032 0.000 1.071 167 L CA 1.572 56.398 54.840 -0.023 0.000 0.751 167 L CB -0.728 41.322 42.059 -0.015 0.000 0.889 167 L HN 0.120 nan 8.230 nan 0.000 0.432 168 L N -0.538 120.620 121.223 -0.109 0.000 2.042 168 L HA -0.242 4.136 4.340 0.064 0.000 0.210 168 L C 2.369 179.177 176.870 -0.102 0.000 1.076 168 L CA 1.743 56.481 54.840 -0.169 0.000 0.749 168 L CB -0.917 40.960 42.059 -0.303 0.000 0.893 168 L HN 0.421 nan 8.230 nan 0.000 0.432 169 D N 0.262 120.607 120.400 -0.091 0.000 2.123 169 D HA -0.247 4.432 4.640 0.064 0.000 0.196 169 D C 2.183 178.465 176.300 -0.029 0.000 0.992 169 D CA 1.443 55.410 54.000 -0.056 0.000 0.833 169 D CB 0.099 40.868 40.800 -0.051 0.000 0.954 169 D HN 0.088 nan 8.370 nan 0.000 0.455 170 K N -0.137 120.251 120.400 -0.018 0.000 2.002 170 K HA -0.159 4.200 4.320 0.064 0.000 0.209 170 K C 2.073 178.684 176.600 0.018 0.000 1.048 170 K CA 1.309 57.598 56.287 0.004 0.000 0.930 170 K CB 0.057 32.565 32.500 0.013 0.000 0.714 170 K HN 0.051 nan 8.250 nan 0.000 0.438 171 E N 0.712 120.930 120.200 0.029 0.000 2.085 171 E HA -0.198 4.191 4.350 0.064 0.000 0.194 171 E C 2.080 178.695 176.600 0.026 0.000 0.994 171 E CA 1.220 57.652 56.400 0.053 0.000 0.801 171 E CB -0.210 29.546 29.700 0.094 0.000 0.743 171 E HN 0.443 nan 8.360 nan 0.000 0.453 172 I N 0.449 121.017 120.570 -0.002 0.000 2.252 172 I HA -0.243 3.965 4.170 0.064 0.000 0.245 172 I C 2.686 178.802 176.117 -0.001 0.000 1.102 172 I CA 0.928 62.223 61.300 -0.008 0.000 1.385 172 I CB -0.240 37.745 38.000 -0.024 0.000 1.064 172 I HN 0.002 nan 8.210 nan 0.000 0.414 173 R N 1.024 121.523 120.500 -0.001 0.000 2.105 173 R HA -0.147 4.231 4.340 0.064 0.000 0.239 173 R C 2.066 178.371 176.300 0.008 0.000 1.135 173 R CA 1.219 57.320 56.100 0.002 0.000 0.967 173 R CB -0.081 30.220 30.300 0.001 0.000 0.861 173 R HN 0.305 nan 8.270 nan 0.000 0.442 174 K N -0.946 119.463 120.400 0.016 0.000 2.515 174 K HA -0.014 4.344 4.320 0.064 0.000 0.196 174 K C 0.885 177.496 176.600 0.019 0.000 1.038 174 K CA 0.909 57.209 56.287 0.021 0.000 0.967 174 K CB 0.479 32.999 32.500 0.034 0.000 0.780 174 K HN 0.484 nan 8.250 nan 0.000 0.483 175 G N 1.994 110.802 108.800 0.014 0.000 2.184 175 G HA2 -0.189 3.810 3.960 0.064 0.000 0.206 175 G HA3 -0.189 3.810 3.960 0.064 0.000 0.206 175 G C -0.406 174.500 174.900 0.009 0.000 0.995 175 G CA -0.216 44.890 45.100 0.010 0.000 0.651 175 G HN 0.309 nan 8.290 nan 0.000 0.511 176 D N 1.172 121.581 120.400 0.014 0.000 2.348 176 D HA 0.341 5.019 4.640 0.064 0.000 0.259 176 D C 1.359 177.661 176.300 0.003 0.000 1.296 176 D CA -0.037 53.972 54.000 0.014 0.000 0.931 176 D CB 0.356 41.177 40.800 0.036 0.000 1.067 176 D HN 0.540 nan 8.370 nan 0.000 0.503 177 E N 0.965 121.162 120.200 -0.004 0.000 2.489 177 E HA -0.066 4.323 4.350 0.064 0.000 0.193 177 E C 1.486 178.079 176.600 -0.012 0.000 1.057 177 E CA 0.079 56.473 56.400 -0.009 0.000 0.866 177 E CB 0.262 29.954 29.700 -0.013 0.000 0.916 177 E HN 0.415 nan 8.360 nan 0.000 0.500 178 S N 0.317 116.012 115.700 -0.007 0.000 2.603 178 S HA 0.065 4.574 4.470 0.064 0.000 0.220 178 S C 0.753 175.359 174.600 0.010 0.000 0.967 178 S CA -0.133 58.065 58.200 -0.004 0.000 0.920 178 S CB -0.206 62.990 63.200 -0.006 0.000 0.773 178 S HN 0.058 nan 8.310 nan 0.000 0.529 179 I N 2.242 122.813 120.570 0.002 0.000 2.336 179 I HA 0.338 4.546 4.170 0.064 0.000 0.292 179 I C -0.536 175.576 176.117 -0.008 0.000 0.991 179 I CA -0.268 61.026 61.300 -0.011 0.000 1.227 179 I CB 1.747 39.712 38.000 -0.059 0.000 1.366 179 I HN 0.029 nan 8.210 nan 0.000 0.466 180 T N 6.925 121.484 114.554 0.009 0.000 2.881 180 T HA 0.526 4.914 4.350 0.064 0.000 0.291 180 T C -0.212 174.516 174.700 0.046 0.000 0.990 180 T CA -0.376 61.733 62.100 0.015 0.000 0.976 180 T CB 1.274 70.145 68.868 0.005 0.000 0.970 180 T HN 0.252 nan 8.240 nan 0.000 0.438 181 I N 3.263 123.865 120.570 0.053 0.000 2.312 181 I HA 0.343 4.551 4.170 0.064 0.000 0.291 181 I C -0.276 175.876 176.117 0.057 0.000 1.031 181 I CA -0.763 60.601 61.300 0.106 0.000 1.293 181 I CB 1.104 39.174 38.000 0.116 0.000 1.403 181 I HN 0.278 nan 8.210 nan 0.000 0.484 182 V N 5.111 125.044 119.914 0.031 0.000 2.347 182 V HA 0.139 4.297 4.120 0.064 0.000 0.280 182 V C -0.130 175.951 176.094 -0.022 0.000 1.021 182 V CA -0.644 61.654 62.300 -0.004 0.000 0.847 182 V CB 1.470 33.279 31.823 -0.022 0.000 0.990 182 V HN 0.660 nan 8.190 nan 0.000 0.444 183 D N 4.272 124.668 120.400 -0.006 0.000 2.352 183 D HA 0.178 4.856 4.640 0.064 0.000 0.245 183 D C 0.747 177.033 176.300 -0.023 0.000 1.224 183 D CA -0.271 53.722 54.000 -0.012 0.000 0.879 183 D CB 1.494 42.295 40.800 0.002 0.000 1.057 183 D HN 0.431 nan 8.370 nan 0.000 0.491 184 V N 1.550 121.439 119.914 -0.042 0.000 3.331 184 V HA 0.264 4.422 4.120 0.064 0.000 0.332 184 V C 0.602 176.679 176.094 -0.029 0.000 1.341 184 V CA -0.521 61.757 62.300 -0.037 0.000 1.218 184 V CB -0.741 31.051 31.823 -0.052 0.000 1.152 184 V HN 0.409 nan 8.190 nan 0.000 0.445 185 T N 3.332 117.872 114.554 -0.023 0.000 2.831 185 T HA 0.077 4.465 4.350 0.064 0.000 0.291 185 T C 0.614 175.306 174.700 -0.014 0.000 0.981 185 T CA 0.680 62.770 62.100 -0.018 0.000 1.174 185 T CB -0.467 68.394 68.868 -0.011 0.000 0.929 185 T HN 0.703 nan 8.240 nan 0.000 0.532 186 N N 3.110 121.802 118.700 -0.014 0.000 2.642 186 N HA -0.162 4.616 4.740 0.064 0.000 0.269 186 N C -0.615 174.889 175.510 -0.010 0.000 1.073 186 N CA 1.089 54.132 53.050 -0.012 0.000 0.748 186 N CB -0.471 38.010 38.487 -0.009 0.000 0.894 186 N HN 0.674 nan 8.380 nan 0.000 0.548 187 K N -0.500 119.894 120.400 -0.011 0.000 2.498 187 K HA 0.558 4.916 4.320 0.064 0.000 0.254 187 K C 0.502 177.097 176.600 -0.008 0.000 0.933 187 K CA -0.668 55.614 56.287 -0.008 0.000 0.806 187 K CB 1.736 34.232 32.500 -0.007 0.000 1.301 187 K HN 0.173 nan 8.250 nan 0.000 0.432 188 G N 1.187 109.983 108.800 -0.006 0.000 2.572 188 G HA2 0.207 4.205 3.960 0.064 0.000 0.261 188 G HA3 0.207 4.205 3.960 0.064 0.000 0.261 188 G C 1.102 175.999 174.900 -0.004 0.000 1.197 188 G CA -0.548 44.548 45.100 -0.006 0.000 0.870 188 G HN 0.663 nan 8.290 nan 0.000 0.548 189 I N -0.335 120.232 120.570 -0.004 0.000 2.181 189 I HA -0.340 3.869 4.170 0.064 0.000 0.247 189 I C 2.803 178.920 176.117 -0.001 0.000 1.081 189 I CA 1.709 63.008 61.300 -0.002 0.000 1.340 189 I CB -0.127 37.871 38.000 -0.003 0.000 1.036 189 I HN 0.562 nan 8.210 nan 0.000 0.417 190 Q N -0.071 119.726 119.800 -0.005 0.000 2.331 190 Q HA -0.097 4.281 4.340 0.064 0.000 0.203 190 Q C 1.972 177.974 176.000 0.003 0.000 0.944 190 Q CA 0.674 56.473 55.803 -0.006 0.000 0.892 190 Q CB 0.084 28.813 28.738 -0.016 0.000 0.983 190 Q HN 0.570 nan 8.270 nan 0.000 0.482 191 E N 0.236 120.439 120.200 0.004 0.000 2.072 191 E HA -0.111 4.277 4.350 0.064 0.000 0.190 191 E C 2.049 178.659 176.600 0.017 0.000 0.982 191 E CA 1.030 57.436 56.400 0.010 0.000 0.803 191 E CB 0.177 29.880 29.700 0.004 0.000 0.755 191 E HN 0.083 nan 8.360 nan 0.000 0.453 192 V N 1.781 121.702 119.914 0.012 0.000 2.407 192 V HA -0.263 3.896 4.120 0.064 0.000 0.248 192 V C 2.403 178.517 176.094 0.034 0.000 1.055 192 V CA 2.050 64.358 62.300 0.013 0.000 1.049 192 V CB -0.495 31.329 31.823 0.001 0.000 0.662 192 V HN 0.319 nan 8.190 nan 0.000 0.455 193 E N 0.792 121.014 120.200 0.036 0.000 2.051 193 E HA -0.247 4.142 4.350 0.064 0.000 0.192 193 E C 2.201 178.864 176.600 0.105 0.000 0.991 193 E CA 1.577 58.012 56.400 0.059 0.000 0.799 193 E CB -0.281 29.434 29.700 0.024 0.000 0.748 193 E HN 0.540 nan 8.360 nan 0.000 0.449 194 A N 1.052 123.919 122.820 0.079 0.000 1.933 194 A HA -0.124 4.234 4.320 0.064 0.000 0.218 194 A C 2.237 179.898 177.584 0.127 0.000 1.175 194 A CA 1.155 53.259 52.037 0.111 0.000 0.628 194 A CB -0.609 18.429 19.000 0.063 0.000 0.814 194 A HN 0.338 nan 8.150 nan 0.000 0.444 195 L N -0.684 120.587 121.223 0.080 0.000 2.017 195 L HA -0.174 4.205 4.340 0.064 0.000 0.208 195 L C 2.517 179.424 176.870 0.063 0.000 1.073 195 L CA 1.355 56.229 54.840 0.057 0.000 0.745 195 L CB -0.488 41.589 42.059 0.031 0.000 0.894 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 I N -1.278 119.340 120.570 0.080 0.000 2.179 196 I HA -0.358 3.850 4.170 0.064 0.000 0.242 196 I C 2.441 178.617 176.117 0.099 0.000 1.088 196 I CA 1.535 62.881 61.300 0.076 0.000 1.357 196 I CB -0.437 37.618 38.000 0.091 0.000 1.051 196 I HN 0.522 nan 8.210 nan 0.000 0.409 197 W N 1.935 123.233 121.300 -0.004 0.000 2.363 197 W HA -0.263 4.431 4.660 0.057 0.000 0.296 197 W C 2.423 178.941 176.519 -0.003 0.000 1.212 197 W CA 1.661 59.005 57.345 -0.003 0.000 1.260 197 W CB -0.211 29.247 29.460 -0.004 0.000 1.131 197 W HN 0.294 nan 8.180 nan 0.000 0.530 198 Q N 0.314 120.149 119.800 0.058 0.000 2.234 198 Q HA -0.228 4.151 4.340 0.064 0.000 0.206 198 Q C 2.012 177.943 176.000 -0.114 0.000 0.980 198 Q CA 2.147 57.939 55.803 -0.018 0.000 0.869 198 Q CB -0.272 28.488 28.738 0.036 0.000 0.912 198 Q HN 0.391 nan 8.270 nan 0.000 0.436 199 I N -0.895 119.604 120.570 -0.118 0.000 2.810 199 I HA -0.119 4.089 4.170 0.064 0.000 0.262 199 I C 2.243 178.241 176.117 -0.198 0.000 1.131 199 I CA 0.531 61.757 61.300 -0.123 0.000 1.453 199 I CB -0.071 37.890 38.000 -0.065 0.000 1.161 199 I HN 0.141 nan 8.210 nan 0.000 0.444 200 V N -0.663 119.091 119.914 -0.266 0.000 2.358 200 V HA -0.189 3.969 4.120 0.064 0.000 0.246 200 V C 2.333 178.119 176.094 -0.514 0.000 1.047 200 V CA 1.756 63.859 62.300 -0.328 0.000 1.035 200 V CB -0.687 30.982 31.823 -0.256 0.000 0.658 200 V HN 0.453 nan 8.190 nan 0.000 0.452 201 E N 2.194 121.854 120.200 -0.900 0.000 2.048 201 E HA -0.209 4.179 4.350 0.064 0.000 0.202 201 E C 0.313 176.678 176.600 -0.391 0.000 1.021 201 E CA 2.769 58.643 56.400 -0.876 0.000 0.825 201 E CB -1.605 27.475 29.700 -1.035 0.000 0.756 201 E HN 0.607 nan 8.360 nan 0.000 0.454 202 P HA -0.107 nan 4.420 nan 0.000 0.222 202 P C 1.741 178.960 177.300 -0.137 0.000 1.147 202 P CA 1.693 64.696 63.100 -0.162 0.000 0.790 202 P CB -0.265 31.360 31.700 -0.126 0.000 0.780 203 V N -3.804 116.012 119.914 -0.162 0.000 2.878 203 V HA -0.015 4.144 4.120 0.064 0.000 0.250 203 V C 2.390 178.411 176.094 -0.120 0.000 1.075 203 V CA 0.715 62.940 62.300 -0.125 0.000 1.096 203 V CB -1.485 30.268 31.823 -0.116 0.000 0.724 203 V HN -0.083 nan 8.190 nan 0.000 0.467 204 L N 1.988 123.121 121.223 -0.150 0.000 2.141 204 L HA -0.056 4.322 4.340 0.064 0.000 0.209 204 L C 2.856 179.684 176.870 -0.070 0.000 1.094 204 L CA 1.726 56.499 54.840 -0.112 0.000 0.763 204 L CB -0.560 41.419 42.059 -0.133 0.000 0.908 204 L HN 0.616 nan 8.230 nan 0.000 0.437 205 S N -2.416 113.241 115.700 -0.073 0.000 2.496 205 S HA -0.006 4.502 4.470 0.064 0.000 0.224 205 S C 1.010 175.602 174.600 -0.014 0.000 0.996 205 S CA -0.099 58.082 58.200 -0.032 0.000 0.927 205 S CB -0.549 62.631 63.200 -0.033 0.000 0.774 205 S HN 0.248 nan 8.310 nan 0.000 0.524 206 T N 3.380 117.914 114.554 -0.032 0.000 2.901 206 T HA 0.111 4.499 4.350 0.064 0.000 0.301 206 T C -0.210 174.491 174.700 0.003 0.000 1.012 206 T CA -0.194 61.898 62.100 -0.013 0.000 1.135 206 T CB 0.318 69.162 68.868 -0.040 0.000 0.936 206 T HN 0.412 nan 8.240 nan 0.000 0.539 207 H N 3.609 122.650 119.070 -0.048 0.000 2.620 207 H HA 0.377 4.972 4.556 0.065 0.000 0.313 207 H C -0.735 174.554 175.328 -0.064 0.000 1.075 207 H CA -0.367 55.653 56.048 -0.047 0.000 1.397 207 H CB 0.310 30.055 29.762 -0.029 0.000 1.446 207 H HN 0.488 nan 8.280 nan 0.000 0.493 208 I N 5.089 125.278 120.570 -0.635 0.000 2.436 208 I HA 0.077 4.285 4.170 0.064 0.000 0.289 208 I C -0.034 175.709 176.117 -0.624 0.000 1.010 208 I CA -0.967 60.041 61.300 -0.487 0.000 1.098 208 I CB 1.897 39.684 38.000 -0.355 0.000 1.266 208 I HN 0.505 nan 8.210 nan 0.000 0.434 209 D N 4.673 124.859 120.400 -0.357 0.000 2.423 209 D HA 0.005 4.684 4.640 0.064 0.000 0.238 209 D C 1.210 177.382 176.300 -0.213 0.000 1.142 209 D CA 0.183 54.084 54.000 -0.167 0.000 0.884 209 D CB 1.070 41.853 40.800 -0.028 0.000 1.199 209 D HN 0.570 nan 8.370 nan 0.000 0.438 210 H N 0.928 119.887 119.070 -0.184 0.000 2.457 210 H HA -0.116 4.479 4.556 0.066 0.000 0.297 210 H C 0.598 175.821 175.328 -0.174 0.000 1.092 210 H CA 1.064 57.010 56.048 -0.170 0.000 1.309 210 H CB 0.576 30.314 29.762 -0.040 0.000 1.382 210 H HN 0.445 nan 8.280 nan 0.000 0.535 211 D N 0.502 120.908 120.400 0.009 0.000 2.348 211 D HA -0.018 4.660 4.640 0.064 0.000 0.211 211 D C 0.784 177.078 176.300 -0.011 0.000 0.998 211 D CA 0.253 54.286 54.000 0.055 0.000 0.873 211 D CB 0.523 41.374 40.800 0.085 0.000 0.925 211 D HN 0.212 nan 8.370 nan 0.000 0.524 212 K N 0.662 120.937 120.400 -0.209 0.000 2.262 212 K HA 0.297 4.655 4.320 0.064 0.000 0.282 212 K C -1.298 175.047 176.600 -0.426 0.000 1.066 212 K CA -0.149 56.017 56.287 -0.202 0.000 0.901 212 K CB 0.425 32.824 32.500 -0.168 0.000 1.089 212 K HN -0.302 nan 8.250 nan 0.000 0.476 213 F N 0.829 120.707 119.950 -0.121 0.000 2.601 213 F HA 0.309 4.874 4.527 0.062 0.000 0.309 213 F C -0.139 175.397 175.800 -0.441 0.000 1.089 213 F CA -0.649 57.157 58.000 -0.324 0.000 0.940 213 F CB 2.463 41.187 39.000 -0.460 0.000 1.273 213 F HN 0.303 nan 8.300 nan 0.000 0.450 214 S N 1.805 117.324 115.700 -0.302 0.000 2.549 214 S HA 0.806 5.314 4.470 0.064 0.000 0.297 214 S C -1.286 172.962 174.600 -0.587 0.000 1.115 214 S CA -0.415 57.605 58.200 -0.301 0.000 1.059 214 S CB 0.845 63.932 63.200 -0.188 0.000 1.046 214 S HN 0.352 nan 8.310 nan 0.000 0.506 215 F N 0.800 120.719 119.950 -0.052 0.000 2.603 215 F HA 0.583 5.149 4.527 0.064 0.000 0.317 215 F C -0.068 175.667 175.800 -0.108 0.000 1.066 215 F CA -1.004 56.962 58.000 -0.056 0.000 0.941 215 F CB 0.837 39.851 39.000 0.023 0.000 1.291 215 F HN 0.434 nan 8.300 nan 0.000 0.472 216 F N 0.000 120.046 119.950 0.160 0.000 2.286 216 F HA 0.000 4.564 4.527 0.061 0.000 0.279 216 F CA 0.000 58.033 58.000 0.056 0.000 1.383 216 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574