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 3hgq_1_B DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT XSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESXKT DATA SEQUENCE XCLNGSLVAT HPYLLIDHYX PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTXDLL EALLLGNKVH IKRYDGHSIK XXXXXXDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDXLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXERYAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAXVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSXDVERSL DATA SEQUENCE LT 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.896 174.700 0.327 0.000 1.109 27 T CA 0.000 62.304 62.100 0.341 0.000 1.349 27 T CB 0.000 69.139 68.868 0.451 0.000 0.612 28 S N 0.109 115.940 115.700 0.219 0.000 2.593 28 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 28 S C 1.677 176.170 174.600 -0.178 0.000 0.966 28 S CA 0.651 58.843 58.200 -0.014 0.000 0.914 28 S CB -0.184 62.965 63.200 -0.084 0.000 0.776 28 S HN 2.048 nan 8.310 nan 0.000 0.523 29 G N 1.357 109.977 108.800 -0.300 0.000 2.179 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 29 G C -0.294 174.152 174.900 -0.757 0.000 1.010 29 G CA 0.332 45.174 45.100 -0.430 0.000 0.736 29 G HN 0.617 nan 8.290 nan 0.000 0.513 30 D N -0.576 119.128 120.400 -1.160 0.000 2.381 30 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 30 D C -0.481 175.357 176.300 -0.770 0.000 1.297 30 D CA -0.463 53.078 54.000 -0.765 0.000 0.931 30 D CB 0.288 40.852 40.800 -0.394 0.000 1.334 30 D HN 0.163 nan 8.370 nan 0.000 0.535 31 Y N 0.948 120.982 120.300 -0.443 0.000 2.528 31 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 31 Y C 0.423 176.062 175.900 -0.434 0.000 1.093 31 Y CA -1.218 56.470 58.100 -0.687 0.000 1.134 31 Y CB 0.804 38.166 38.460 -1.830 0.000 1.253 31 Y HN 0.163 nan 8.280 nan 0.000 0.478 32 W N 2.499 123.600 121.300 -0.332 0.000 2.578 32 W HA 0.683 5.343 4.660 -0.000 0.000 0.346 32 W C -2.144 174.374 176.519 -0.001 0.000 1.075 32 W CA -2.121 55.121 57.345 -0.171 0.000 1.233 32 W CB 1.103 30.484 29.460 -0.132 0.000 1.358 32 W HN 0.478 nan 8.180 nan 0.000 0.574 33 L N 5.915 127.056 121.223 -0.137 0.000 2.401 33 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 33 L C -2.504 174.161 176.870 -0.343 0.000 1.004 33 L CA -2.465 52.279 54.840 -0.161 0.000 0.881 33 L CB 0.783 42.880 42.059 0.064 0.000 1.219 33 L HN 0.101 nan 8.230 nan 0.000 0.441 34 P HA 0.269 nan 4.420 nan 0.000 0.267 34 P C -0.808 176.327 177.300 -0.275 0.000 1.200 34 P CA 0.111 62.794 63.100 -0.695 0.000 0.772 34 P CB 0.640 31.746 31.700 -0.989 0.000 0.855 35 T N -1.598 112.823 114.554 -0.221 0.000 2.906 35 T HA 0.625 4.975 4.350 -0.000 0.000 0.295 35 T C 0.045 174.649 174.700 -0.159 0.000 1.061 35 T CA -0.657 61.365 62.100 -0.129 0.000 1.000 35 T CB 1.004 69.861 68.868 -0.018 0.000 1.103 35 T HN 0.406 nan 8.240 nan 0.000 0.486 39 L N 1.354 122.565 121.223 -0.020 0.000 2.043 39 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 39 L C 2.024 178.919 176.870 0.041 0.000 1.075 39 L CA 2.432 57.273 54.840 0.001 0.000 0.752 39 L CB -1.305 40.758 42.059 0.007 0.000 0.891 39 L HN 0.913 nan 8.230 nan 0.000 0.432 40 Y N 0.352 120.590 120.300 -0.104 0.000 2.200 40 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 40 Y C 2.593 178.420 175.900 -0.120 0.000 1.137 40 Y CA 2.052 60.084 58.100 -0.113 0.000 1.163 40 Y CB -0.566 37.807 38.460 -0.144 0.000 0.988 40 Y HN 0.423 nan 8.280 nan 0.000 0.518 41 Q N 0.050 119.688 119.800 -0.271 0.000 2.124 41 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 41 Q C 2.174 178.043 176.000 -0.218 0.000 0.977 41 Q CA 1.871 57.468 55.803 -0.344 0.000 0.850 41 Q CB -0.061 28.521 28.738 -0.260 0.000 0.901 41 Q HN 0.482 nan 8.270 nan 0.000 0.429 42 K N 0.424 120.748 120.400 -0.127 0.000 1.985 42 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 42 K C 2.028 178.585 176.600 -0.072 0.000 1.047 42 K CA 1.366 57.605 56.287 -0.081 0.000 0.932 42 K CB -0.117 32.353 32.500 -0.049 0.000 0.716 42 K HN -0.007 nan 8.250 nan 0.000 0.439 43 E N 1.335 121.508 120.200 -0.044 0.000 2.204 43 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 43 E C 1.773 178.348 176.600 -0.040 0.000 0.990 43 E CA 0.713 57.104 56.400 -0.015 0.000 0.821 43 E CB -0.137 29.585 29.700 0.037 0.000 0.750 43 E HN 0.195 nan 8.360 nan 0.000 0.477 44 L N -0.242 120.900 121.223 -0.134 0.000 1.994 44 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 44 L C 2.250 179.055 176.870 -0.109 0.000 1.071 44 L CA 1.879 56.612 54.840 -0.179 0.000 0.745 44 L CB -0.730 41.084 42.059 -0.408 0.000 0.892 44 L HN 0.239 nan 8.230 nan 0.000 0.431 45 T N -1.109 113.377 114.554 -0.113 0.000 2.665 45 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 45 T C 1.456 176.136 174.700 -0.033 0.000 1.035 45 T CA 1.837 63.896 62.100 -0.069 0.000 1.151 45 T CB -0.398 68.431 68.868 -0.066 0.000 0.862 45 T HN 0.356 nan 8.240 nan 0.000 0.438 46 D N 0.735 121.117 120.400 -0.030 0.000 2.133 46 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 46 D C 2.290 178.597 176.300 0.012 0.000 0.997 46 D CA 1.446 55.442 54.000 -0.007 0.000 0.840 46 D CB -0.147 40.647 40.800 -0.010 0.000 0.947 46 D HN 0.463 nan 8.370 nan 0.000 0.452 47 Q N -0.452 119.351 119.800 0.006 0.000 2.046 47 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 47 Q C 2.572 178.600 176.000 0.048 0.000 0.975 47 Q CA 1.047 56.863 55.803 0.022 0.000 0.836 47 Q CB -0.056 28.691 28.738 0.014 0.000 0.896 47 Q HN 0.420 nan 8.270 nan 0.000 0.428 48 I N 0.229 120.824 120.570 0.042 0.000 2.194 48 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 48 I C 2.186 178.400 176.117 0.162 0.000 1.093 48 I CA 1.060 62.417 61.300 0.095 0.000 1.355 48 I CB -0.395 37.625 38.000 0.033 0.000 1.046 48 I HN 0.087 nan 8.210 nan 0.000 0.413 49 V N -0.073 119.893 119.914 0.087 0.000 2.270 49 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 49 V C 2.513 178.706 176.094 0.166 0.000 1.043 49 V CA 2.136 64.496 62.300 0.100 0.000 1.014 49 V CB -0.651 31.204 31.823 0.052 0.000 0.645 49 V HN 0.358 nan 8.190 nan 0.000 0.447 50 S N -0.100 115.679 115.700 0.130 0.000 2.387 50 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 50 S C 1.874 176.559 174.600 0.141 0.000 1.035 50 S CA 1.738 60.018 58.200 0.132 0.000 1.014 50 S CB -0.442 62.787 63.200 0.049 0.000 0.836 50 S HN 0.396 nan 8.310 nan 0.000 0.466 51 L N 1.446 122.741 121.223 0.120 0.000 1.989 51 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 51 L C 1.717 178.593 176.870 0.010 0.000 1.071 51 L CA 1.817 56.682 54.840 0.042 0.000 0.749 51 L CB -0.498 41.567 42.059 0.010 0.000 0.890 51 L HN 0.443 nan 8.230 nan 0.000 0.431 52 H N -2.110 116.998 119.070 0.064 0.000 2.555 52 H HA -0.062 4.494 4.556 -0.000 0.000 0.283 52 H C 1.339 176.717 175.328 0.084 0.000 1.037 52 H CA 0.356 56.434 56.048 0.050 0.000 1.169 52 H CB -0.107 29.658 29.762 0.005 0.000 1.375 52 H HN 0.433 nan 8.280 nan 0.000 0.582 53 Y N 2.138 122.496 120.300 0.097 0.000 2.014 53 Y HA -0.388 4.162 4.550 -0.000 0.000 0.272 53 Y C 2.824 178.770 175.900 0.077 0.000 1.164 53 Y CA 2.201 60.346 58.100 0.074 0.000 1.114 53 Y CB -0.360 38.126 38.460 0.042 0.000 0.961 53 Y HN 0.139 nan 8.280 nan 0.000 0.489 54 S N -0.314 115.498 115.700 0.187 0.000 2.368 54 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 54 S C 1.747 176.355 174.600 0.013 0.000 1.030 54 S CA 1.730 59.971 58.200 0.068 0.000 0.999 54 S CB -0.666 62.629 63.200 0.157 0.000 0.844 54 S HN 0.647 nan 8.310 nan 0.000 0.459 55 D N 1.238 121.668 120.400 0.051 0.000 2.149 55 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 55 D C 1.824 178.156 176.300 0.053 0.000 0.990 55 D CA 1.145 55.177 54.000 0.053 0.000 0.839 55 D CB -0.386 40.459 40.800 0.075 0.000 0.948 55 D HN 0.495 nan 8.370 nan 0.000 0.460 56 I N 0.343 120.941 120.570 0.047 0.000 2.142 56 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 56 I C 2.437 178.662 176.117 0.180 0.000 1.078 56 I CA 0.729 62.092 61.300 0.104 0.000 1.343 56 I CB -0.286 37.767 38.000 0.089 0.000 1.046 56 I HN -0.017 nan 8.210 nan 0.000 0.405 57 L N 0.220 121.449 121.223 0.010 0.000 2.081 57 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 57 L C 2.767 179.686 176.870 0.082 0.000 1.080 57 L CA 1.320 56.172 54.840 0.019 0.000 0.754 57 L CB -0.619 41.358 42.059 -0.138 0.000 0.893 57 L HN 0.221 nan 8.230 nan 0.000 0.433 58 R N -0.171 120.363 120.500 0.055 0.000 2.070 58 R HA -0.257 4.083 4.340 -0.000 0.000 0.233 58 R C 2.374 178.702 176.300 0.046 0.000 1.137 58 R CA 1.835 57.968 56.100 0.054 0.000 0.945 58 R CB -0.921 29.407 30.300 0.048 0.000 0.845 58 R HN 0.349 nan 8.270 nan 0.000 0.430 59 Y N -0.697 119.533 120.300 -0.117 0.000 2.384 59 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 59 Y C 1.011 176.692 175.900 -0.365 0.000 1.152 59 Y CA 1.583 59.515 58.100 -0.280 0.000 1.258 59 Y CB -0.003 38.206 38.460 -0.418 0.000 0.979 59 Y HN 0.108 nan 8.280 nan 0.000 0.549 60 F N -0.568 119.342 119.950 -0.068 0.000 2.622 60 F HA 0.119 4.646 4.527 -0.000 0.000 0.288 60 F C 2.205 177.946 175.800 -0.099 0.000 1.120 60 F CA 0.676 58.596 58.000 -0.133 0.000 1.423 60 F CB -0.376 38.599 39.000 -0.041 0.000 1.127 60 F HN 0.018 nan 8.300 nan 0.000 0.588 61 E N 0.483 120.741 120.200 0.097 0.000 1.998 61 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 61 E C 0.914 177.534 176.600 0.033 0.000 0.994 61 E CA 1.541 57.976 56.400 0.059 0.000 0.835 61 E CB -0.262 29.469 29.700 0.052 0.000 0.786 61 E HN 0.164 nan 8.360 nan 0.000 0.467 62 T N 1.113 115.689 114.554 0.036 0.000 4.622 62 T HA 0.100 4.450 4.350 -0.000 0.000 0.223 62 T C 0.229 174.946 174.700 0.029 0.000 0.939 62 T CA -0.023 62.121 62.100 0.073 0.000 1.070 62 T CB -0.676 68.295 68.868 0.172 0.000 1.391 62 T HN 0.236 nan 8.240 nan 0.000 1.063 63 S N 1.829 117.530 115.700 0.001 0.000 2.579 63 S HA 0.151 4.620 4.470 -0.000 0.000 0.275 63 S C 0.921 175.562 174.600 0.069 0.000 1.345 63 S CA 0.142 58.311 58.200 -0.053 0.000 1.031 63 S CB 0.373 63.557 63.200 -0.027 0.000 0.892 63 S HN 0.925 nan 8.310 nan 0.000 0.529 64 H N 1.135 120.134 119.070 -0.118 0.000 5.017 64 H HA -0.351 4.205 4.556 -0.000 0.000 0.071 64 H C 0.872 176.202 175.328 0.004 0.000 0.562 64 H CA 2.383 58.397 56.048 -0.057 0.000 1.051 64 H CB -1.606 28.146 29.762 -0.016 0.000 0.480 64 H HN 0.892 nan 8.280 nan 0.000 0.749 65 Y N 3.946 124.162 120.300 -0.140 0.000 2.053 65 Y HA -0.174 4.375 4.550 -0.000 0.000 0.277 65 Y C 1.016 176.800 175.900 -0.194 0.000 1.159 65 Y CA 3.276 61.276 58.100 -0.165 0.000 1.125 65 Y CB -0.386 38.046 38.460 -0.046 0.000 0.969 65 Y HN 0.566 nan 8.280 nan 0.000 0.492 66 K N 1.177 121.325 120.400 -0.419 0.000 6.121 66 K HA -0.255 4.065 4.320 -0.000 0.000 0.674 66 K C -0.901 175.349 176.600 -0.584 0.000 2.018 66 K CA 1.230 57.262 56.287 -0.426 0.000 1.539 66 K CB -1.539 30.794 32.500 -0.278 0.000 1.825 66 K HN 0.666 nan 8.250 nan 0.000 0.297 67 E N 2.742 122.666 120.200 -0.460 0.000 2.283 67 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 67 E C -0.250 176.245 176.600 -0.175 0.000 1.031 67 E CA -0.989 55.197 56.400 -0.357 0.000 0.868 67 E CB 0.991 30.541 29.700 -0.250 0.000 1.094 67 E HN 0.472 nan 8.360 nan 0.000 0.401 68 D N 1.187 121.507 120.400 -0.134 0.000 2.117 68 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 68 D C 1.899 178.165 176.300 -0.057 0.000 0.987 68 D CA 0.877 54.827 54.000 -0.083 0.000 0.829 68 D CB -0.062 40.700 40.800 -0.063 0.000 0.961 68 D HN 0.229 nan 8.370 nan 0.000 0.460 69 V N 1.599 121.484 119.914 -0.047 0.000 2.282 69 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 69 V C 2.445 178.524 176.094 -0.027 0.000 1.057 69 V CA 1.112 63.395 62.300 -0.029 0.000 1.032 69 V CB -0.281 31.531 31.823 -0.019 0.000 0.645 69 V HN 0.190 nan 8.190 nan 0.000 0.447 70 I N -0.569 119.983 120.570 -0.030 0.000 2.226 70 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 70 I C 2.371 178.455 176.117 -0.054 0.000 1.100 70 I CA 1.572 62.862 61.300 -0.017 0.000 1.374 70 I CB -1.193 36.816 38.000 0.014 0.000 1.057 70 I HN 0.276 nan 8.210 nan 0.000 0.413 71 L N 0.197 121.389 121.223 -0.050 0.000 1.990 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 71 L C 2.613 179.421 176.870 -0.104 0.000 1.072 71 L CA 1.441 56.229 54.840 -0.087 0.000 0.755 71 L CB -0.718 41.311 42.059 -0.050 0.000 0.889 71 L HN 0.208 nan 8.230 nan 0.000 0.432 72 E N -0.053 120.111 120.200 -0.060 0.000 2.160 72 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 72 E C 1.427 178.011 176.600 -0.027 0.000 0.991 72 E CA 0.615 56.992 56.400 -0.039 0.000 0.810 72 E CB -0.277 29.411 29.700 -0.020 0.000 0.742 72 E HN 0.321 nan 8.360 nan 0.000 0.466 79 L N 3.010 124.208 121.223 -0.043 0.000 1.989 79 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 79 L C 1.891 178.756 176.870 -0.008 0.000 1.071 79 L CA 2.491 57.325 54.840 -0.009 0.000 0.749 79 L CB -0.743 41.315 42.059 -0.001 0.000 0.890 79 L HN 0.368 nan 8.230 nan 0.000 0.431 80 N N 0.284 118.974 118.700 -0.018 0.000 2.149 80 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 80 N C 1.794 177.288 175.510 -0.027 0.000 1.019 80 N CA 1.421 54.465 53.050 -0.011 0.000 0.857 80 N CB -0.903 37.589 38.487 0.009 0.000 0.997 80 N HN 0.586 nan 8.380 nan 0.000 0.426 81 G N 0.145 108.919 108.800 -0.042 0.000 2.418 81 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 81 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 81 G C 1.800 176.689 174.900 -0.020 0.000 1.158 81 G CA 0.938 46.013 45.100 -0.040 0.000 0.771 81 G HN 0.282 nan 8.290 nan 0.000 0.545 82 S N 0.470 116.170 115.700 0.000 0.000 2.359 82 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 82 S C 2.339 176.954 174.600 0.024 0.000 1.035 82 S CA 1.028 59.243 58.200 0.025 0.000 1.018 82 S CB -0.285 62.940 63.200 0.040 0.000 0.876 82 S HN 0.333 nan 8.310 nan 0.000 0.448 83 L N 0.979 122.211 121.223 0.016 0.000 1.989 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 83 L C 2.375 179.242 176.870 -0.005 0.000 1.071 83 L CA 1.060 55.913 54.840 0.022 0.000 0.749 83 L CB -0.889 41.184 42.059 0.022 0.000 0.890 83 L HN 0.186 nan 8.230 nan 0.000 0.431 84 V N 0.227 120.112 119.914 -0.049 0.000 2.392 84 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 84 V C 2.759 178.780 176.094 -0.122 0.000 1.059 84 V CA 1.796 64.024 62.300 -0.121 0.000 1.051 84 V CB -1.050 30.678 31.823 -0.159 0.000 0.658 84 V HN 0.513 nan 8.190 nan 0.000 0.455 85 A N 0.154 122.938 122.820 -0.061 0.000 1.972 85 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 85 A C 2.475 180.051 177.584 -0.014 0.000 1.169 85 A CA 2.577 54.591 52.037 -0.038 0.000 0.635 85 A CB -0.644 18.360 19.000 0.007 0.000 0.810 85 A HN 0.633 nan 8.150 nan 0.000 0.446 86 T N -4.671 109.898 114.554 0.025 0.000 3.034 86 T HA 0.234 4.584 4.350 -0.000 0.000 0.248 86 T C 0.375 175.100 174.700 0.042 0.000 1.040 86 T CA 0.980 63.148 62.100 0.115 0.000 1.107 86 T CB -0.072 68.915 68.868 0.199 0.000 0.932 86 T HN 0.563 nan 8.240 nan 0.000 0.474 87 H N -0.485 118.493 119.070 -0.153 0.000 3.153 87 H HA 0.325 4.881 4.556 -0.000 0.000 0.323 87 H C -2.675 172.513 175.328 -0.234 0.000 1.096 87 H CA -1.023 54.835 56.048 -0.317 0.000 1.385 87 H CB 1.877 31.327 29.762 -0.519 0.000 2.027 87 H HN -0.236 nan 8.280 nan 0.000 0.499 88 P HA -0.187 nan 4.420 nan 0.000 0.218 88 P C 0.858 178.178 177.300 0.034 0.000 1.148 88 P CA 1.213 64.168 63.100 -0.241 0.000 0.822 88 P CB 0.067 31.504 31.700 -0.439 0.000 0.784 89 Y N -0.767 119.709 120.300 0.295 0.000 2.421 89 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 89 Y C 2.140 178.082 175.900 0.071 0.000 1.136 89 Y CA 0.340 58.535 58.100 0.157 0.000 1.255 89 Y CB -1.489 37.007 38.460 0.059 0.000 0.991 89 Y HN -0.071 nan 8.280 nan 0.000 0.552 90 L N -1.171 120.169 121.223 0.195 0.000 2.353 90 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 90 L C 1.871 178.794 176.870 0.088 0.000 1.133 90 L CA 0.803 55.712 54.840 0.115 0.000 0.798 90 L CB -0.243 41.870 42.059 0.090 0.000 0.922 90 L HN 0.243 nan 8.230 nan 0.000 0.445 91 L N -1.317 119.958 121.223 0.085 0.000 2.685 91 L HA 0.354 4.694 4.340 -0.000 0.000 0.235 91 L C 0.404 177.316 176.870 0.071 0.000 1.070 91 L CA 0.704 55.575 54.840 0.052 0.000 0.888 91 L CB 0.881 42.940 42.059 0.001 0.000 1.203 91 L HN -0.082 nan 8.230 nan 0.000 0.499 92 I N 0.095 120.745 120.570 0.135 0.000 2.517 92 I HA 0.201 4.371 4.170 -0.000 0.000 0.280 92 I C 0.072 176.372 176.117 0.306 0.000 1.061 92 I CA -0.517 60.874 61.300 0.152 0.000 1.091 92 I CB 1.480 39.531 38.000 0.085 0.000 1.205 92 I HN -0.099 nan 8.210 nan 0.000 0.459 93 D N 2.796 123.345 120.400 0.248 0.000 2.133 93 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 93 D C 0.747 177.200 176.300 0.255 0.000 0.997 93 D CA 1.410 55.532 54.000 0.203 0.000 0.840 93 D CB -0.163 40.711 40.800 0.124 0.000 0.947 93 D HN 0.495 nan 8.370 nan 0.000 0.452 94 H N 0.473 119.600 119.070 0.096 0.000 3.167 94 H HA -0.165 4.391 4.556 -0.000 0.000 0.263 94 H C 0.014 175.469 175.328 0.212 0.000 0.830 94 H CA 0.399 56.458 56.048 0.017 0.000 1.436 94 H CB -0.418 29.436 29.762 0.154 0.000 1.325 94 H HN 0.126 nan 8.280 nan 0.000 0.520 98 K N -0.305 120.059 120.400 -0.060 0.000 2.217 98 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 98 K C 0.660 177.234 176.600 -0.043 0.000 1.051 98 K CA 0.805 57.059 56.287 -0.055 0.000 0.952 98 K CB 0.161 32.635 32.500 -0.043 0.000 0.736 98 K HN 0.349 nan 8.250 nan 0.000 0.453 99 S N 0.239 115.919 115.700 -0.033 0.000 2.473 99 S HA 0.351 4.821 4.470 -0.000 0.000 0.307 99 S C 0.257 174.850 174.600 -0.013 0.000 1.094 99 S CA -0.772 57.416 58.200 -0.020 0.000 1.070 99 S CB 0.952 64.145 63.200 -0.011 0.000 1.019 99 S HN 0.125 nan 8.310 nan 0.000 0.480 100 L N 5.235 126.455 121.223 -0.006 0.000 2.667 100 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 100 L C 0.825 177.710 176.870 0.025 0.000 1.138 100 L CA 0.184 55.032 54.840 0.013 0.000 0.921 100 L CB -0.174 41.890 42.059 0.008 0.000 1.180 100 L HN 0.669 nan 8.230 nan 0.000 0.487 101 I N -1.368 119.212 120.570 0.017 0.000 3.265 101 I HA -0.018 4.152 4.170 -0.000 0.000 0.282 101 I C 1.531 177.662 176.117 0.023 0.000 1.207 101 I CA 0.141 61.452 61.300 0.019 0.000 1.449 101 I CB -0.067 37.941 38.000 0.014 0.000 1.121 101 I HN 0.220 nan 8.210 nan 0.000 0.442 102 T N -0.413 114.152 114.554 0.019 0.000 2.908 102 T HA -0.093 4.257 4.350 -0.000 0.000 0.325 102 T C 1.308 176.025 174.700 0.028 0.000 1.092 102 T CA -0.114 61.997 62.100 0.019 0.000 1.125 102 T CB 0.839 69.714 68.868 0.010 0.000 1.016 102 T HN 0.287 nan 8.240 nan 0.000 0.550 103 R N 1.387 121.902 120.500 0.026 0.000 2.117 103 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 103 R C 1.860 178.185 176.300 0.042 0.000 1.143 103 R CA 2.313 58.431 56.100 0.031 0.000 0.968 103 R CB -0.552 29.763 30.300 0.026 0.000 0.863 103 R HN 0.945 nan 8.270 nan 0.000 0.444 104 D N -0.360 120.066 120.400 0.042 0.000 2.277 104 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 104 D C 1.887 178.247 176.300 0.101 0.000 0.962 104 D CA 0.478 54.513 54.000 0.058 0.000 0.865 104 D CB -0.246 40.575 40.800 0.034 0.000 0.939 104 D HN 0.167 nan 8.370 nan 0.000 0.510 105 V N 2.063 122.037 119.914 0.099 0.000 2.252 105 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 105 V C -0.341 175.868 176.094 0.193 0.000 1.056 105 V CA 2.322 64.718 62.300 0.159 0.000 1.022 105 V CB -1.508 30.385 31.823 0.118 0.000 0.641 105 V HN 0.192 nan 8.190 nan 0.000 0.445 106 P HA -0.239 nan 4.420 nan 0.000 0.216 106 P C 1.676 179.070 177.300 0.156 0.000 1.157 106 P CA 2.436 65.617 63.100 0.135 0.000 0.880 106 P CB -0.212 31.537 31.700 0.080 0.000 0.791 107 A N -1.204 121.699 122.820 0.138 0.000 1.930 107 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 107 A C 2.346 180.031 177.584 0.168 0.000 1.175 107 A CA 1.628 53.744 52.037 0.131 0.000 0.627 107 A CB -1.830 17.232 19.000 0.104 0.000 0.815 107 A HN 0.277 nan 8.150 nan 0.000 0.443 108 H N -0.049 119.086 119.070 0.108 0.000 2.353 108 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 108 H C 1.907 177.338 175.328 0.170 0.000 1.090 108 H CA 1.733 57.855 56.048 0.123 0.000 1.327 108 H CB -0.117 29.725 29.762 0.133 0.000 1.383 108 H HN 0.420 nan 8.280 nan 0.000 0.508 109 L N 0.392 121.690 121.223 0.126 0.000 2.046 109 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 109 L C 3.134 180.115 176.870 0.186 0.000 1.077 109 L CA 1.047 55.996 54.840 0.181 0.000 0.747 109 L CB -0.566 41.671 42.059 0.297 0.000 0.896 109 L HN 0.316 nan 8.230 nan 0.000 0.432 110 A N -0.455 122.486 122.820 0.202 0.000 1.930 110 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 110 A C 2.209 179.824 177.584 0.051 0.000 1.175 110 A CA 1.587 53.733 52.037 0.182 0.000 0.627 110 A CB -0.475 18.619 19.000 0.158 0.000 0.815 110 A HN 0.449 nan 8.150 nan 0.000 0.443 111 E N -0.576 119.630 120.200 0.010 0.000 2.409 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 111 E C 0.755 177.290 176.600 -0.109 0.000 1.024 111 E CA 1.007 57.390 56.400 -0.028 0.000 0.861 111 E CB -0.090 29.613 29.700 0.005 0.000 0.788 111 E HN 0.729 nan 8.360 nan 0.000 0.521 112 N N -0.814 117.760 118.700 -0.210 0.000 2.177 112 N HA 0.049 4.789 4.740 -0.000 0.000 0.218 112 N C -1.256 173.936 175.510 -0.529 0.000 1.182 112 N CA -0.150 52.690 53.050 -0.349 0.000 0.882 112 N CB 1.423 39.628 38.487 -0.470 0.000 1.052 112 N HN -0.135 nan 8.380 nan 0.000 0.519 113 S N -1.139 114.324 115.700 -0.395 0.000 2.706 113 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 113 S C 1.024 175.574 174.600 -0.083 0.000 1.163 113 S CA -0.662 57.326 58.200 -0.353 0.000 1.042 113 S CB 0.584 63.432 63.200 -0.586 0.000 1.079 113 S HN 0.207 nan 8.310 nan 0.000 0.474 114 G N 3.943 112.702 108.800 -0.068 0.000 2.475 114 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.220 114 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.220 114 G C 1.227 176.162 174.900 0.058 0.000 1.125 114 G CA 1.189 46.283 45.100 -0.010 0.000 0.755 114 G HN 0.711 nan 8.290 nan 0.000 0.565 115 K N -0.326 120.127 120.400 0.088 0.000 2.002 115 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 115 K C 2.202 178.959 176.600 0.261 0.000 1.048 115 K CA 1.043 57.428 56.287 0.163 0.000 0.930 115 K CB -0.345 32.272 32.500 0.196 0.000 0.714 115 K HN 0.387 nan 8.250 nan 0.000 0.438 116 F N 0.503 120.474 119.950 0.035 0.000 2.161 116 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 116 F C 2.914 178.736 175.800 0.037 0.000 1.089 116 F CA 1.038 59.073 58.000 0.058 0.000 1.282 116 F CB -0.195 38.873 39.000 0.114 0.000 1.010 116 F HN 0.194 nan 8.300 nan 0.000 0.485 117 S N -0.148 115.679 115.700 0.211 0.000 2.368 117 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 117 S C 2.095 176.745 174.600 0.084 0.000 1.029 117 S CA 1.214 59.485 58.200 0.118 0.000 0.988 117 S CB -0.483 62.765 63.200 0.080 0.000 0.838 117 S HN 0.101 nan 8.310 nan 0.000 0.462 118 V N 2.120 122.090 119.914 0.094 0.000 2.261 118 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 118 V C 2.424 178.539 176.094 0.036 0.000 1.047 118 V CA 1.840 64.188 62.300 0.081 0.000 1.015 118 V CB -0.780 31.116 31.823 0.121 0.000 0.642 118 V HN 0.473 nan 8.190 nan 0.000 0.446 119 L N 0.763 122.002 121.223 0.027 0.000 1.963 119 L HA -0.249 4.091 4.340 -0.000 0.000 0.220 119 L C 2.682 179.538 176.870 -0.023 0.000 1.076 119 L CA 2.675 57.502 54.840 -0.021 0.000 0.772 119 L CB -0.988 41.007 42.059 -0.106 0.000 0.892 119 L HN 0.353 nan 8.230 nan 0.000 0.435 120 R N -0.703 119.787 120.500 -0.017 0.000 2.113 120 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 120 R C 1.934 178.227 176.300 -0.013 0.000 1.142 120 R CA 2.253 58.346 56.100 -0.012 0.000 0.953 120 R CB -0.740 29.573 30.300 0.020 0.000 0.860 120 R HN 0.468 nan 8.270 nan 0.000 0.438 121 D N 0.926 121.320 120.400 -0.010 0.000 2.104 121 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 121 D C 1.974 178.246 176.300 -0.046 0.000 0.994 121 D CA 1.106 55.082 54.000 -0.041 0.000 0.830 121 D CB -0.338 40.429 40.800 -0.054 0.000 0.959 121 D HN 0.237 nan 8.370 nan 0.000 0.452 122 L N 0.606 121.815 121.223 -0.023 0.000 1.970 122 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 122 L C 2.166 179.057 176.870 0.037 0.000 1.071 122 L CA 1.166 56.012 54.840 0.011 0.000 0.751 122 L CB -0.255 41.826 42.059 0.036 0.000 0.889 122 L HN 0.047 nan 8.230 nan 0.000 0.432 123 I N 0.032 120.614 120.570 0.019 0.000 2.335 123 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 123 I C 2.070 178.191 176.117 0.007 0.000 1.129 123 I CA 1.444 62.755 61.300 0.017 0.000 1.402 123 I CB -1.635 36.353 38.000 -0.020 0.000 1.069 123 I HN 0.429 nan 8.210 nan 0.000 0.424 124 N N 0.385 119.080 118.700 -0.008 0.000 2.364 124 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 124 N C 1.835 177.352 175.510 0.011 0.000 1.022 124 N CA 0.626 53.669 53.050 -0.013 0.000 0.883 124 N CB 0.148 38.623 38.487 -0.021 0.000 0.965 124 N HN 0.345 nan 8.380 nan 0.000 0.438 125 L N -0.426 120.824 121.223 0.045 0.000 2.185 125 L HA 0.032 4.372 4.340 -0.000 0.000 0.198 125 L C 2.340 179.326 176.870 0.193 0.000 1.079 125 L CA 0.347 55.254 54.840 0.112 0.000 0.780 125 L CB -0.623 41.524 42.059 0.147 0.000 0.955 125 L HN 0.055 nan 8.230 nan 0.000 0.462 126 V N 0.710 120.767 119.914 0.239 0.000 2.720 126 V HA -0.264 3.856 4.120 -0.000 0.000 0.256 126 V C 2.311 178.557 176.094 0.253 0.000 1.082 126 V CA 2.054 64.565 62.300 0.352 0.000 1.101 126 V CB -0.591 31.375 31.823 0.238 0.000 0.693 126 V HN 0.739 nan 8.190 nan 0.000 0.479 127 Q N -1.031 118.826 119.800 0.094 0.000 2.291 127 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 127 Q C 1.746 177.738 176.000 -0.013 0.000 0.970 127 Q CA 1.532 57.346 55.803 0.019 0.000 0.876 127 Q CB -0.408 28.290 28.738 -0.066 0.000 0.935 127 Q HN 0.605 nan 8.270 nan 0.000 0.455 128 E N 0.551 120.684 120.200 -0.112 0.000 2.268 128 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 128 E C -0.148 176.265 176.600 -0.311 0.000 0.995 128 E CA 0.666 56.904 56.400 -0.270 0.000 0.836 128 E CB -0.053 29.368 29.700 -0.465 0.000 0.763 128 E HN 0.461 nan 8.360 nan 0.000 0.491 129 Y N 1.091 121.425 120.300 0.057 0.000 2.374 129 Y HA 0.187 4.737 4.550 -0.000 0.000 0.322 129 Y C 0.871 176.816 175.900 0.075 0.000 1.275 129 Y CA -0.705 57.430 58.100 0.058 0.000 1.307 129 Y CB 0.621 39.112 38.460 0.052 0.000 1.282 129 Y HN -0.226 nan 8.280 nan 0.000 0.509 130 E N 1.400 121.746 120.200 0.242 0.000 1.996 130 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 130 E C -0.600 176.105 176.600 0.175 0.000 1.092 130 E CA -0.199 56.309 56.400 0.179 0.000 0.862 130 E CB 0.839 30.619 29.700 0.133 0.000 1.066 130 E HN 0.526 nan 8.360 nan 0.000 0.396 131 T N 2.068 116.736 114.554 0.190 0.000 2.885 131 T HA 0.145 4.495 4.350 -0.000 0.000 0.322 131 T C -1.583 173.251 174.700 0.224 0.000 1.387 131 T CA -0.915 61.292 62.100 0.178 0.000 1.041 131 T CB 1.452 70.423 68.868 0.173 0.000 1.287 131 T HN 0.180 nan 8.240 nan 0.000 0.491 132 E N 2.761 123.106 120.200 0.241 0.000 2.134 132 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 132 E C -0.222 176.645 176.600 0.444 0.000 0.959 132 E CA -0.585 56.055 56.400 0.399 0.000 0.783 132 E CB 1.575 31.458 29.700 0.304 0.000 1.095 132 E HN 0.746 nan 8.360 nan 0.000 0.399 133 T N -0.745 114.081 114.554 0.454 0.000 2.807 133 T HA 0.721 5.071 4.350 -0.000 0.000 0.279 133 T C -0.228 174.641 174.700 0.282 0.000 0.993 133 T CA -0.862 61.433 62.100 0.325 0.000 0.970 133 T CB 1.554 70.549 68.868 0.213 0.000 0.950 133 T HN 0.376 nan 8.240 nan 0.000 0.441 134 A N 4.195 127.062 122.820 0.078 0.000 2.303 134 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 134 A C -0.251 177.345 177.584 0.020 0.000 1.149 134 A CA -0.976 51.022 52.037 -0.066 0.000 0.822 134 A CB 0.376 19.059 19.000 -0.527 0.000 1.131 134 A HN 0.951 nan 8.150 nan 0.000 0.493 135 I N 2.133 122.734 120.570 0.052 0.000 2.534 135 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 135 I C -1.088 175.077 176.117 0.081 0.000 1.077 135 I CA -0.709 60.612 61.300 0.035 0.000 1.051 135 I CB 2.236 40.228 38.000 -0.012 0.000 1.234 135 I HN 0.332 nan 8.210 nan 0.000 0.425 136 V N 5.106 125.064 119.914 0.074 0.000 2.459 136 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 136 V C -0.086 176.041 176.094 0.054 0.000 1.029 136 V CA -0.530 61.824 62.300 0.090 0.000 0.874 136 V CB 1.514 33.377 31.823 0.067 0.000 0.985 136 V HN 0.999 nan 8.190 nan 0.000 0.438 137 C N 3.348 122.682 119.300 0.056 0.000 3.318 137 C HA 0.773 5.233 4.460 -0.000 0.000 0.322 137 C C -0.163 174.858 174.990 0.052 0.000 1.398 137 C CA -1.234 57.814 59.018 0.051 0.000 1.339 137 C CB 1.916 29.683 27.740 0.045 0.000 1.668 137 C HN 1.116 nan 8.230 nan 0.000 0.462 138 R N 1.578 122.111 120.500 0.054 0.000 2.679 138 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 138 R C -2.235 174.089 176.300 0.039 0.000 1.044 138 R CA -0.121 56.007 56.100 0.047 0.000 1.105 138 R CB -0.094 30.235 30.300 0.048 0.000 0.989 138 R HN 0.677 nan 8.270 nan 0.000 0.447 139 P HA 0.134 nan 4.420 nan 0.000 0.275 139 P C 0.492 177.794 177.300 0.004 0.000 1.270 139 P CA 0.648 63.757 63.100 0.015 0.000 0.791 139 P CB 0.410 32.119 31.700 0.014 0.000 1.089 140 G N 0.060 108.845 108.800 -0.025 0.000 2.503 140 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.235 140 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.235 140 G C 1.018 175.902 174.900 -0.026 0.000 1.179 140 G CA 0.348 45.425 45.100 -0.039 0.000 0.944 140 G HN 0.643 nan 8.290 nan 0.000 0.580 141 R N 0.560 121.055 120.500 -0.008 0.000 2.105 141 R HA 0.004 4.344 4.340 -0.000 0.000 0.239 141 R C 1.783 178.104 176.300 0.036 0.000 1.135 141 R CA 2.091 58.194 56.100 0.006 0.000 0.967 141 R CB -0.919 29.391 30.300 0.016 0.000 0.861 141 R HN 0.668 nan 8.270 nan 0.000 0.442 145 L N 1.514 122.779 121.223 0.069 0.000 2.079 145 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 145 L C 2.567 179.556 176.870 0.197 0.000 1.081 145 L CA 1.014 55.944 54.840 0.150 0.000 0.752 145 L CB -0.181 41.977 42.059 0.165 0.000 0.896 145 L HN 0.099 nan 8.230 nan 0.000 0.433 146 L N -0.170 121.108 121.223 0.091 0.000 2.017 146 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 146 L C 2.621 179.447 176.870 -0.074 0.000 1.073 146 L CA 1.661 56.448 54.840 -0.088 0.000 0.745 146 L CB -0.178 41.831 42.059 -0.083 0.000 0.894 146 L HN 0.382 nan 8.230 nan 0.000 0.432 147 E N -0.415 119.768 120.200 -0.029 0.000 2.051 147 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 147 E C 2.115 178.709 176.600 -0.010 0.000 0.991 147 E CA 1.219 57.601 56.400 -0.031 0.000 0.799 147 E CB -0.057 29.630 29.700 -0.022 0.000 0.748 147 E HN 0.569 nan 8.360 nan 0.000 0.449 148 A N 1.859 124.693 122.820 0.023 0.000 1.917 148 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 148 A C 2.243 179.862 177.584 0.058 0.000 1.182 148 A CA 1.363 53.428 52.037 0.047 0.000 0.633 148 A CB -0.838 18.204 19.000 0.071 0.000 0.819 148 A HN 0.458 nan 8.150 nan 0.000 0.448 149 L N -0.459 120.808 121.223 0.073 0.000 2.083 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 149 L C 2.245 179.108 176.870 -0.013 0.000 1.083 149 L CA 1.843 56.722 54.840 0.064 0.000 0.752 149 L CB -0.549 41.501 42.059 -0.016 0.000 0.899 149 L HN 0.464 nan 8.230 nan 0.000 0.433 150 L N -0.551 120.639 121.223 -0.055 0.000 2.291 150 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 150 L C 2.518 179.346 176.870 -0.071 0.000 1.120 150 L CA 0.368 55.162 54.840 -0.077 0.000 0.799 150 L CB -0.265 41.739 42.059 -0.091 0.000 0.925 150 L HN 0.291 nan 8.230 nan 0.000 0.446 151 L N -0.219 120.981 121.223 -0.037 0.000 2.353 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.220 151 L C 2.135 178.985 176.870 -0.033 0.000 1.133 151 L CA 0.893 55.715 54.840 -0.030 0.000 0.798 151 L CB -0.705 41.355 42.059 0.001 0.000 0.922 151 L HN 0.314 nan 8.230 nan 0.000 0.445 152 G N -0.792 107.993 108.800 -0.026 0.000 3.181 152 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 152 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 152 G C 0.377 175.241 174.900 -0.060 0.000 1.182 152 G CA -0.191 44.896 45.100 -0.021 0.000 0.791 152 G HN 0.226 nan 8.290 nan 0.000 0.537 153 N N 0.844 119.473 118.700 -0.118 0.000 2.284 153 N HA 0.195 4.935 4.740 -0.000 0.000 0.300 153 N C -0.430 174.858 175.510 -0.370 0.000 1.047 153 N CA -0.618 52.322 53.050 -0.183 0.000 0.821 153 N CB 1.606 39.997 38.487 -0.159 0.000 1.337 153 N HN -0.037 nan 8.380 nan 0.000 0.482 154 K N 1.543 121.692 120.400 -0.418 0.000 1.981 154 K HA 0.152 4.472 4.320 -0.000 0.000 0.220 154 K C -0.553 175.253 176.600 -1.323 0.000 1.176 154 K CA 0.125 55.904 56.287 -0.847 0.000 1.181 154 K CB -0.390 31.918 32.500 -0.320 0.000 1.218 154 K HN 0.204 nan 8.250 nan 0.000 0.260 155 V N 2.363 121.322 119.914 -1.591 0.000 2.924 155 V HA 0.068 4.188 4.120 -0.000 0.000 0.300 155 V C -0.562 175.240 176.094 -0.485 0.000 1.227 155 V CA -0.989 60.825 62.300 -0.810 0.000 0.954 155 V CB 2.200 33.811 31.823 -0.355 0.000 1.055 155 V HN 0.612 nan 8.190 nan 0.000 0.429 156 H N 4.571 123.653 119.070 0.020 0.000 2.707 156 H HA 0.529 5.085 4.556 -0.000 0.000 0.359 156 H C -0.501 174.796 175.328 -0.053 0.000 1.113 156 H CA 0.371 56.475 56.048 0.093 0.000 1.422 156 H CB 1.282 31.119 29.762 0.125 0.000 1.443 156 H HN 0.411 nan 8.280 nan 0.000 0.591 157 I N 3.154 123.764 120.570 0.066 0.000 2.447 157 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 157 I C -0.106 175.952 176.117 -0.097 0.000 1.023 157 I CA -0.779 60.490 61.300 -0.052 0.000 1.083 157 I CB 1.464 39.435 38.000 -0.048 0.000 1.245 157 I HN 0.115 nan 8.210 nan 0.000 0.434 158 K N 6.559 126.845 120.400 -0.191 0.000 2.323 158 K HA 0.590 4.910 4.320 -0.000 0.000 0.259 158 K C -0.591 175.878 176.600 -0.218 0.000 0.947 158 K CA -0.642 55.508 56.287 -0.228 0.000 0.819 158 K CB 2.379 34.730 32.500 -0.249 0.000 1.109 158 K HN 0.577 nan 8.250 nan 0.000 0.429 159 R N 1.437 121.770 120.500 -0.278 0.000 2.758 159 R HA 0.397 4.737 4.340 -0.000 0.000 0.265 159 R C -0.152 175.882 176.300 -0.444 0.000 1.016 159 R CA -0.500 55.469 56.100 -0.217 0.000 1.040 159 R CB 0.940 31.148 30.300 -0.154 0.000 1.152 159 R HN 0.534 nan 8.270 nan 0.000 0.503 160 Y N -0.155 119.973 120.300 -0.288 0.000 2.696 160 Y HA 0.132 4.682 4.550 -0.000 0.000 0.255 160 Y C -0.082 175.439 175.900 -0.632 0.000 1.103 160 Y CA -0.430 57.463 58.100 -0.346 0.000 1.126 160 Y CB 0.578 38.998 38.460 -0.068 0.000 1.197 160 Y HN 0.645 nan 8.280 nan 0.000 0.574 161 D N -2.466 117.605 120.400 -0.548 0.000 2.503 161 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 161 D C 1.746 177.708 176.300 -0.563 0.000 1.183 161 D CA 0.393 54.132 54.000 -0.435 0.000 0.827 161 D CB 0.399 41.190 40.800 -0.016 0.000 1.034 161 D HN 0.228 nan 8.370 nan 0.000 0.510 162 G N -0.133 108.157 108.800 -0.850 0.000 2.189 162 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 162 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 162 G C 0.068 174.764 174.900 -0.339 0.000 0.975 162 G CA 0.733 45.598 45.100 -0.393 0.000 0.644 162 G HN 0.595 nan 8.290 nan 0.000 0.537 163 H N -0.273 118.716 119.070 -0.135 0.000 2.570 163 H HA 0.830 5.386 4.556 -0.000 0.000 0.342 163 H C 0.441 175.721 175.328 -0.079 0.000 1.245 163 H CA 0.222 56.225 56.048 -0.074 0.000 1.318 163 H CB 1.958 31.684 29.762 -0.059 0.000 1.694 163 H HN 0.507 nan 8.280 nan 0.000 0.592 164 S N -0.558 115.201 115.700 0.099 0.000 2.688 164 S HA 0.120 4.590 4.470 -0.000 0.000 0.269 164 S C -0.498 174.120 174.600 0.030 0.000 1.060 164 S CA -0.438 57.781 58.200 0.030 0.000 0.844 164 S CB 0.157 63.354 63.200 -0.005 0.000 1.095 164 S HN 0.739 nan 8.310 nan 0.000 0.466 165 I N -0.839 119.739 120.570 0.014 0.000 4.018 165 I HA 0.549 4.719 4.170 -0.000 0.000 0.337 165 I C 0.406 176.530 176.117 0.011 0.000 1.327 165 I CA -0.309 60.998 61.300 0.012 0.000 1.100 165 I CB -0.056 37.947 38.000 0.006 0.000 1.025 165 I HN 0.194 nan 8.210 nan 0.000 0.396 174 F N 1.920 121.932 119.950 0.102 0.000 2.507 174 F HA 0.291 4.818 4.527 -0.000 0.000 0.325 174 F C 1.939 177.823 175.800 0.141 0.000 1.116 174 F CA -0.810 57.167 58.000 -0.038 0.000 0.930 174 F CB 2.259 41.015 39.000 -0.407 0.000 1.146 174 F HN 0.291 nan 8.300 nan 0.000 0.447 175 S N 0.189 116.063 115.700 0.290 0.000 2.402 175 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 175 S C 0.711 175.451 174.600 0.234 0.000 1.021 175 S CA 0.094 58.424 58.200 0.216 0.000 0.974 175 S CB -0.200 63.089 63.200 0.148 0.000 0.800 175 S HN 0.608 nan 8.310 nan 0.000 0.484 176 C N 3.044 122.475 119.300 0.219 0.000 2.319 176 C HA 0.717 5.176 4.460 -0.000 0.000 0.335 176 C C 0.005 175.118 174.990 0.206 0.000 1.274 176 C CA -0.353 58.777 59.018 0.186 0.000 1.806 176 C CB 0.146 27.953 27.740 0.113 0.000 2.329 176 C HN 0.486 nan 8.230 nan 0.000 0.524 177 T N 5.166 119.852 114.554 0.221 0.000 2.829 177 T HA 0.549 4.898 4.350 -0.000 0.000 0.280 177 T C -0.734 174.020 174.700 0.089 0.000 0.999 177 T CA -0.358 61.836 62.100 0.155 0.000 0.983 177 T CB 1.539 70.486 68.868 0.131 0.000 0.968 177 T HN 0.573 nan 8.240 nan 0.000 0.446 178 V N 3.911 123.798 119.914 -0.045 0.000 2.409 178 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 178 V C -0.838 175.163 176.094 -0.156 0.000 1.020 178 V CA -0.916 61.380 62.300 -0.006 0.000 0.848 178 V CB 1.006 32.819 31.823 -0.016 0.000 0.990 178 V HN 0.876 nan 8.190 nan 0.000 0.430 179 H N 4.800 123.866 119.070 -0.008 0.000 2.519 179 H HA 0.581 5.137 4.556 -0.000 0.000 0.316 179 H C -0.442 174.561 175.328 -0.542 0.000 1.065 179 H CA -0.527 55.406 56.048 -0.191 0.000 1.264 179 H CB 0.949 30.642 29.762 -0.114 0.000 1.413 179 H HN 0.497 nan 8.280 nan 0.000 0.465 180 L N 4.585 125.569 121.223 -0.399 0.000 2.262 180 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 180 L C -0.795 175.812 176.870 -0.438 0.000 1.035 180 L CA -0.434 54.207 54.840 -0.332 0.000 0.820 180 L CB -0.051 41.917 42.059 -0.151 0.000 1.204 180 L HN 0.395 nan 8.230 nan 0.000 0.424 181 F N 0.531 120.464 119.950 -0.028 0.000 2.492 181 F HA 0.398 4.925 4.527 -0.000 0.000 0.327 181 F C 0.852 176.624 175.800 -0.046 0.000 1.079 181 F CA -0.651 57.303 58.000 -0.076 0.000 0.967 181 F CB 1.930 40.829 39.000 -0.168 0.000 1.169 181 F HN 0.362 nan 8.300 nan 0.000 0.472 182 S N 0.433 116.220 115.700 0.145 0.000 2.564 182 S HA 0.142 4.612 4.470 -0.000 0.000 0.278 182 S C 1.111 175.760 174.600 0.082 0.000 1.333 182 S CA -0.111 58.139 58.200 0.083 0.000 1.048 182 S CB 0.639 63.871 63.200 0.053 0.000 0.900 182 S HN 0.767 nan 8.310 nan 0.000 0.505 183 S N 2.807 118.545 115.700 0.063 0.000 2.527 183 S HA 0.122 4.592 4.470 -0.000 0.000 0.222 183 S C 0.302 174.929 174.600 0.045 0.000 0.985 183 S CA 0.126 58.357 58.200 0.051 0.000 0.921 183 S CB -0.313 62.914 63.200 0.045 0.000 0.772 183 S HN 0.827 nan 8.310 nan 0.000 0.529 184 E N 1.735 121.962 120.200 0.044 0.000 2.884 184 E HA 0.512 4.862 4.350 -0.000 0.000 0.221 184 E C -0.123 176.503 176.600 0.042 0.000 1.137 184 E CA -0.419 56.005 56.400 0.040 0.000 1.160 184 E CB 0.391 30.112 29.700 0.035 0.000 1.385 184 E HN 0.540 nan 8.360 nan 0.000 0.442 185 G N 1.201 110.029 108.800 0.048 0.000 3.172 185 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 185 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 185 G C 0.103 175.019 174.900 0.026 0.000 1.009 185 G CA -0.712 44.417 45.100 0.049 0.000 0.787 185 G HN 0.413 nan 8.290 nan 0.000 0.559 186 I N 1.316 121.879 120.570 -0.013 0.000 3.132 186 I HA 0.193 4.363 4.170 -0.000 0.000 0.255 186 I C 1.217 177.250 176.117 -0.141 0.000 1.118 186 I CA 0.498 61.700 61.300 -0.162 0.000 1.463 186 I CB 0.093 37.782 38.000 -0.518 0.000 1.356 186 I HN 0.787 nan 8.210 nan 0.000 0.463 187 N N 0.921 119.550 118.700 -0.118 0.000 3.001 187 N HA -0.172 4.568 4.740 -0.000 0.000 0.261 187 N C -0.255 175.304 175.510 0.082 0.000 1.115 187 N CA 0.131 53.214 53.050 0.054 0.000 0.667 187 N CB -1.569 37.007 38.487 0.149 0.000 1.005 187 N HN 0.180 nan 8.380 nan 0.000 0.573 188 F N -0.268 119.816 119.950 0.224 0.000 2.802 188 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 188 F C 2.413 178.329 175.800 0.193 0.000 1.168 188 F CA 1.300 59.460 58.000 0.267 0.000 1.433 188 F CB 0.094 39.239 39.000 0.242 0.000 1.115 188 F HN 0.502 nan 8.300 nan 0.000 0.582 189 T N -2.673 112.031 114.554 0.250 0.000 2.976 189 T HA -0.078 4.272 4.350 -0.000 0.000 0.257 189 T C 1.928 176.649 174.700 0.036 0.000 1.051 189 T CA 0.634 62.814 62.100 0.134 0.000 1.141 189 T CB -0.156 68.763 68.868 0.084 0.000 0.881 189 T HN 0.230 nan 8.240 nan 0.000 0.461 190 K N -0.077 120.290 120.400 -0.055 0.000 2.305 190 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 190 K C -0.645 175.626 176.600 -0.549 0.000 1.047 190 K CA 0.352 56.428 56.287 -0.351 0.000 0.976 190 K CB 0.278 32.462 32.500 -0.527 0.000 0.765 190 K HN 0.474 nan 8.250 nan 0.000 0.474 191 Y N 1.056 121.440 120.300 0.139 0.000 2.609 191 Y HA 0.362 4.912 4.550 -0.000 0.000 0.350 191 Y C -2.604 173.521 175.900 0.376 0.000 1.050 191 Y CA -2.943 55.268 58.100 0.185 0.000 1.290 191 Y CB 1.285 39.839 38.460 0.158 0.000 1.094 191 Y HN 0.040 nan 8.280 nan 0.000 0.583 192 P HA 0.245 nan 4.420 nan 0.000 0.281 192 P C -0.208 177.468 177.300 0.627 0.000 1.264 192 P CA -0.590 62.824 63.100 0.523 0.000 0.824 192 P CB 1.295 33.192 31.700 0.329 0.000 1.092 193 I N 2.065 123.013 120.570 0.630 0.000 2.349 193 I HA 0.033 4.203 4.170 -0.000 0.000 0.302 193 I C 1.611 177.972 176.117 0.407 0.000 1.180 193 I CA 0.243 61.883 61.300 0.566 0.000 1.405 193 I CB -0.835 37.355 38.000 0.318 0.000 1.474 193 I HN 0.474 nan 8.210 nan 0.000 0.632 194 K N 3.559 124.173 120.400 0.357 0.000 2.574 194 K HA -0.103 4.217 4.320 -0.000 0.000 0.193 194 K C 1.591 178.319 176.600 0.213 0.000 1.035 194 K CA 0.487 56.916 56.287 0.238 0.000 0.982 194 K CB 0.229 32.835 32.500 0.176 0.000 0.795 194 K HN 0.520 nan 8.250 nan 0.000 0.491 195 S N 1.365 117.212 115.700 0.245 0.000 2.359 195 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 195 S C 0.376 175.056 174.600 0.133 0.000 1.038 195 S CA 2.271 60.580 58.200 0.181 0.000 1.051 195 S CB -0.139 63.051 63.200 -0.018 0.000 0.944 195 S HN 0.572 nan 8.310 nan 0.000 0.433 196 K N -0.217 120.275 120.400 0.153 0.000 3.291 196 K HA -0.150 4.170 4.320 -0.000 0.000 0.290 196 K C -0.381 176.246 176.600 0.045 0.000 1.235 196 K CA 0.404 56.739 56.287 0.081 0.000 0.848 196 K CB -2.089 30.446 32.500 0.057 0.000 1.295 196 K HN 0.581 nan 8.250 nan 0.000 0.497 197 A N 0.621 123.483 122.820 0.070 0.000 2.597 197 A HA 0.579 4.899 4.320 -0.000 0.000 0.292 197 A C -0.725 176.841 177.584 -0.030 0.000 1.057 197 A CA -0.905 51.135 52.037 0.004 0.000 0.674 197 A CB 0.962 19.965 19.000 0.004 0.000 1.278 197 A HN 0.327 nan 8.150 nan 0.000 0.416 198 R N -0.213 120.264 120.500 -0.039 0.000 2.694 198 R HA 0.514 4.854 4.340 -0.000 0.000 0.268 198 R C -1.367 174.818 176.300 -0.192 0.000 1.061 198 R CA 0.028 56.093 56.100 -0.058 0.000 1.133 198 R CB -0.025 30.267 30.300 -0.012 0.000 1.020 198 R HN 0.338 nan 8.270 nan 0.000 0.475 199 F N 1.900 121.849 119.950 -0.001 0.000 2.444 199 F HA 0.166 4.693 4.527 -0.000 0.000 0.360 199 F C 0.737 176.544 175.800 0.013 0.000 1.106 199 F CA -0.142 57.840 58.000 -0.030 0.000 1.170 199 F CB 0.271 39.214 39.000 -0.096 0.000 1.113 199 F HN 0.515 nan 8.300 nan 0.000 0.521 203 I N 3.931 124.517 120.570 0.026 0.000 2.339 203 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 203 I C -0.474 175.650 176.117 0.012 0.000 0.994 203 I CA -0.589 60.725 61.300 0.024 0.000 1.191 203 I CB 1.582 39.602 38.000 0.034 0.000 1.343 203 I HN 0.545 nan 8.210 nan 0.000 0.458 204 C N 6.678 125.982 119.300 0.006 0.000 2.281 204 C HA 0.172 4.632 4.460 -0.000 0.000 0.336 204 C C 1.442 176.448 174.990 0.027 0.000 1.217 204 C CA -0.423 58.604 59.018 0.015 0.000 1.730 204 C CB 0.084 27.830 27.740 0.011 0.000 2.338 204 C HN 0.727 nan 8.230 nan 0.000 0.521 205 L N 3.383 124.625 121.223 0.032 0.000 2.071 205 L HA 0.152 4.492 4.340 -0.000 0.000 0.201 205 L C 0.912 177.827 176.870 0.074 0.000 1.076 205 L CA 1.961 56.828 54.840 0.045 0.000 0.755 205 L CB -0.274 41.805 42.059 0.033 0.000 0.915 205 L HN 0.634 nan 8.230 nan 0.000 0.445 206 D N -1.861 118.582 120.400 0.073 0.000 2.478 206 D HA 0.193 4.833 4.640 -0.000 0.000 0.269 206 D C 0.931 177.274 176.300 0.072 0.000 1.232 206 D CA 0.743 54.791 54.000 0.079 0.000 1.059 206 D CB 0.655 41.499 40.800 0.075 0.000 1.104 206 D HN 0.242 nan 8.370 nan 0.000 0.566 207 T N -4.152 110.448 114.554 0.078 0.000 3.122 207 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 207 T C 1.508 176.250 174.700 0.069 0.000 1.067 207 T CA -0.078 62.071 62.100 0.081 0.000 0.966 207 T CB -0.079 68.852 68.868 0.105 0.000 1.002 207 T HN 0.262 nan 8.240 nan 0.000 0.542 208 T N 1.446 116.036 114.554 0.060 0.000 3.035 208 T HA 0.127 4.477 4.350 -0.000 0.000 0.268 208 T C 0.572 175.297 174.700 0.041 0.000 1.109 208 T CA 0.163 62.293 62.100 0.050 0.000 1.119 208 T CB -0.554 68.344 68.868 0.049 0.000 0.900 208 T HN 0.280 nan 8.240 nan 0.000 0.503 209 V N 3.205 123.143 119.914 0.040 0.000 2.427 209 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 209 V C 0.020 176.125 176.094 0.019 0.000 1.046 209 V CA -0.671 61.646 62.300 0.029 0.000 0.970 209 V CB 1.068 32.907 31.823 0.026 0.000 1.001 209 V HN 0.312 nan 8.190 nan 0.000 0.476 210 D N 3.988 124.396 120.400 0.014 0.000 2.443 210 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 210 D C 1.383 177.682 176.300 -0.003 0.000 1.097 210 D CA -0.167 53.835 54.000 0.004 0.000 0.865 210 D CB 1.626 42.428 40.800 0.004 0.000 1.034 210 D HN 0.661 nan 8.370 nan 0.000 0.511 211 T N -0.221 114.324 114.554 -0.015 0.000 3.051 211 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 211 T C 1.775 176.464 174.700 -0.018 0.000 1.127 211 T CA 1.156 63.242 62.100 -0.023 0.000 1.107 211 T CB -0.103 68.738 68.868 -0.045 0.000 0.898 211 T HN 0.269 nan 8.240 nan 0.000 0.517 212 S N 0.648 116.336 115.700 -0.019 0.000 2.414 212 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 212 S C 1.092 175.694 174.600 0.005 0.000 1.022 212 S CA -0.285 57.906 58.200 -0.015 0.000 0.958 212 S CB -0.599 62.586 63.200 -0.024 0.000 0.797 212 S HN 0.638 nan 8.310 nan 0.000 0.493 213 Q N 1.040 120.846 119.800 0.010 0.000 2.450 213 Q HA 0.071 4.411 4.340 -0.000 0.000 0.294 213 Q C 1.114 177.137 176.000 0.038 0.000 1.129 213 Q CA 0.250 56.068 55.803 0.024 0.000 0.970 213 Q CB 0.402 29.157 28.738 0.029 0.000 1.294 213 Q HN 0.355 nan 8.270 nan 0.000 0.453 214 K N 1.162 121.590 120.400 0.046 0.000 2.025 214 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 214 K C 1.478 178.128 176.600 0.084 0.000 1.049 214 K CA 1.647 57.967 56.287 0.054 0.000 0.933 214 K CB -0.091 32.431 32.500 0.037 0.000 0.714 214 K HN 0.713 nan 8.250 nan 0.000 0.438 215 D N 0.941 121.410 120.400 0.116 0.000 2.149 215 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 215 D C 1.766 178.137 176.300 0.119 0.000 0.990 215 D CA 1.169 55.293 54.000 0.207 0.000 0.839 215 D CB -0.397 40.601 40.800 0.330 0.000 0.948 215 D HN 0.122 nan 8.370 nan 0.000 0.460 216 I N 0.550 121.149 120.570 0.049 0.000 2.500 216 I HA -0.146 4.024 4.170 -0.000 0.000 0.252 216 I C 2.552 178.661 176.117 -0.013 0.000 1.142 216 I CA 0.690 61.973 61.300 -0.027 0.000 1.451 216 I CB -0.344 37.643 38.000 -0.021 0.000 1.093 216 I HN -0.118 nan 8.210 nan 0.000 0.430 217 Q N -0.566 119.262 119.800 0.047 0.000 2.119 217 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 217 Q C 2.237 178.293 176.000 0.093 0.000 0.972 217 Q CA 1.620 57.480 55.803 0.095 0.000 0.847 217 Q CB -0.550 28.255 28.738 0.113 0.000 0.903 217 Q HN 0.647 nan 8.270 nan 0.000 0.433 218 Y N 1.021 121.276 120.300 -0.075 0.000 2.128 218 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 218 Y C 2.109 177.945 175.900 -0.107 0.000 1.154 218 Y CA 1.168 59.187 58.100 -0.134 0.000 1.149 218 Y CB -0.182 38.111 38.460 -0.277 0.000 0.976 218 Y HN 0.009 nan 8.280 nan 0.000 0.505 219 L N 0.043 121.027 121.223 -0.399 0.000 2.012 219 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 219 L C 2.474 179.262 176.870 -0.137 0.000 1.073 219 L CA 1.529 56.091 54.840 -0.464 0.000 0.748 219 L CB -0.686 41.017 42.059 -0.593 0.000 0.891 219 L HN 0.333 nan 8.230 nan 0.000 0.431 220 L N -0.950 120.236 121.223 -0.062 0.000 2.083 220 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 220 L C 0.994 177.879 176.870 0.025 0.000 1.083 220 L CA 1.032 55.902 54.840 0.050 0.000 0.752 220 L CB -0.313 41.838 42.059 0.153 0.000 0.899 220 L HN 0.310 nan 8.230 nan 0.000 0.433 221 Q N -1.001 118.767 119.800 -0.053 0.000 2.503 221 Q HA 0.079 4.419 4.340 -0.000 0.000 0.227 221 Q C -0.676 175.307 176.000 -0.027 0.000 1.109 221 Q CA -0.060 55.662 55.803 -0.136 0.000 0.922 221 Q CB 0.566 29.158 28.738 -0.244 0.000 1.249 221 Q HN 0.197 nan 8.270 nan 0.000 0.530 222 Y N 1.707 121.903 120.300 -0.174 0.000 2.675 222 Y HA 0.361 4.911 4.550 -0.000 0.000 0.248 222 Y C -0.438 175.357 175.900 -0.176 0.000 1.161 222 Y CA 0.030 58.002 58.100 -0.213 0.000 1.203 222 Y CB 0.729 39.005 38.460 -0.307 0.000 1.262 222 Y HN 0.377 nan 8.280 nan 0.000 0.544 231 R N -0.213 120.289 120.500 0.003 0.000 2.127 231 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 231 R C 0.216 176.321 176.300 -0.325 0.000 1.134 231 R CA 1.453 57.449 56.100 -0.174 0.000 0.975 231 R CB -0.163 30.009 30.300 -0.213 0.000 0.865 231 R HN 0.243 nan 8.270 nan 0.000 0.447 232 Y N -0.468 119.841 120.300 0.014 0.000 2.393 232 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 232 Y C 0.097 176.015 175.900 0.030 0.000 0.988 232 Y CA -1.251 56.857 58.100 0.015 0.000 1.078 232 Y CB 1.510 39.969 38.460 -0.002 0.000 1.203 232 Y HN -0.027 nan 8.280 nan 0.000 0.453 233 A N 4.565 127.490 122.820 0.175 0.000 2.462 233 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 233 A C -2.539 175.136 177.584 0.152 0.000 1.076 233 A CA -1.345 50.781 52.037 0.148 0.000 0.773 233 A CB -0.410 18.677 19.000 0.144 0.000 1.010 233 A HN 0.464 nan 8.150 nan 0.000 0.493 234 P HA 0.245 nan 4.420 nan 0.000 0.268 234 P C -0.752 176.623 177.300 0.125 0.000 1.204 234 P CA 0.298 63.534 63.100 0.228 0.000 0.768 234 P CB 0.341 32.383 31.700 0.570 0.000 0.842 235 I N 2.924 123.460 120.570 -0.056 0.000 2.331 235 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 235 I C 0.241 176.252 176.117 -0.176 0.000 0.998 235 I CA -0.790 60.450 61.300 -0.100 0.000 1.267 235 I CB 1.540 39.446 38.000 -0.157 0.000 1.386 235 I HN 0.094 nan 8.210 nan 0.000 0.476 236 V N 6.958 126.810 119.914 -0.105 0.000 2.483 236 V HA 0.551 4.671 4.120 -0.000 0.000 0.297 236 V C -0.684 175.355 176.094 -0.092 0.000 1.027 236 V CA -0.538 61.645 62.300 -0.194 0.000 0.855 236 V CB 1.564 33.252 31.823 -0.226 0.000 0.995 236 V HN 0.763 nan 8.190 nan 0.000 0.424 237 R N 6.582 127.033 120.500 -0.080 0.000 2.295 237 R HA 0.605 4.945 4.340 -0.000 0.000 0.324 237 R C -0.900 175.412 176.300 0.019 0.000 0.968 237 R CA -0.739 55.357 56.100 -0.007 0.000 0.837 237 R CB 1.749 32.061 30.300 0.019 0.000 1.133 237 R HN 0.721 nan 8.270 nan 0.000 0.450 238 L N 3.762 124.999 121.223 0.023 0.000 2.361 238 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 238 L C -0.412 176.479 176.870 0.035 0.000 1.113 238 L CA -0.469 54.383 54.840 0.021 0.000 0.849 238 L CB 0.846 42.926 42.059 0.034 0.000 1.155 238 L HN 0.344 nan 8.230 nan 0.000 0.452 239 V N 2.754 122.666 119.914 -0.002 0.000 2.623 239 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 239 V C 0.206 176.279 176.094 -0.034 0.000 1.054 239 V CA -0.821 61.498 62.300 0.031 0.000 0.882 239 V CB 1.792 33.698 31.823 0.138 0.000 1.002 239 V HN 0.818 nan 8.190 nan 0.000 0.424 240 A N 6.381 129.211 122.820 0.018 0.000 2.404 240 A HA 0.590 4.910 4.320 -0.000 0.000 0.273 240 A C 0.357 177.975 177.584 0.057 0.000 1.144 240 A CA -0.424 51.614 52.037 0.002 0.000 0.806 240 A CB -0.095 18.914 19.000 0.014 0.000 1.080 240 A HN 0.834 nan 8.150 nan 0.000 0.509 241 I N 1.102 121.690 120.570 0.030 0.000 2.775 241 I HA -0.034 4.136 4.170 -0.000 0.000 0.290 241 I C 0.185 176.467 176.117 0.275 0.000 1.203 241 I CA 0.261 61.684 61.300 0.205 0.000 1.433 241 I CB -0.709 37.390 38.000 0.165 0.000 1.354 241 I HN 0.806 nan 8.210 nan 0.000 0.579 242 N N 1.507 120.500 118.700 0.488 0.000 2.713 242 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 242 N C 0.269 175.860 175.510 0.136 0.000 1.117 242 N CA 1.290 54.459 53.050 0.200 0.000 0.770 242 N CB -1.501 37.053 38.487 0.112 0.000 1.137 242 N HN 0.981 nan 8.380 nan 0.000 0.566 243 S N -0.605 115.203 115.700 0.179 0.000 2.730 243 S HA 0.557 5.027 4.470 -0.000 0.000 0.284 243 S C 1.463 176.144 174.600 0.136 0.000 1.153 243 S CA -0.469 57.798 58.200 0.112 0.000 0.995 243 S CB 1.797 65.047 63.200 0.084 0.000 1.058 243 S HN 0.019 nan 8.310 nan 0.000 0.552 244 I N 1.208 121.832 120.570 0.090 0.000 2.236 244 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 244 I C 1.517 177.720 176.117 0.144 0.000 1.102 244 I CA 1.878 63.236 61.300 0.097 0.000 1.365 244 I CB -1.029 37.003 38.000 0.053 0.000 1.051 244 I HN 0.747 nan 8.210 nan 0.000 0.420 245 D N -0.342 120.143 120.400 0.142 0.000 2.126 245 D HA -0.295 4.345 4.640 -0.000 0.000 0.190 245 D C 2.140 178.582 176.300 0.236 0.000 1.001 245 D CA 2.084 56.181 54.000 0.163 0.000 0.841 245 D CB -0.507 40.372 40.800 0.131 0.000 0.949 245 D HN 0.648 nan 8.370 nan 0.000 0.446 246 H N -0.659 118.501 119.070 0.149 0.000 2.290 246 H HA -0.142 4.413 4.556 -0.000 0.000 0.298 246 H C 2.234 177.638 175.328 0.127 0.000 1.087 246 H CA 1.660 57.804 56.048 0.160 0.000 1.291 246 H CB 0.041 29.896 29.762 0.155 0.000 1.369 246 H HN 0.162 nan 8.280 nan 0.000 0.492 247 C N 0.442 119.905 119.300 0.272 0.000 2.393 247 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 247 C C 2.736 177.910 174.990 0.307 0.000 1.215 247 C CA 1.077 60.256 59.018 0.270 0.000 1.743 247 C CB -0.991 26.915 27.740 0.276 0.000 2.044 247 C HN 0.608 nan 8.230 nan 0.000 0.464 248 R N 0.061 120.710 120.500 0.248 0.000 2.120 248 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 248 R C 2.223 178.718 176.300 0.324 0.000 1.123 248 R CA 0.963 57.236 56.100 0.287 0.000 0.975 248 R CB -0.415 30.047 30.300 0.269 0.000 0.866 248 R HN 0.468 nan 8.270 nan 0.000 0.446 249 L N -0.140 121.239 121.223 0.260 0.000 2.131 249 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 249 L C 1.911 178.888 176.870 0.179 0.000 1.087 249 L CA 1.528 56.489 54.840 0.201 0.000 0.767 249 L CB -0.431 41.734 42.059 0.176 0.000 0.917 249 L HN 0.099 nan 8.230 nan 0.000 0.441 250 F N -0.278 119.682 119.950 0.016 0.000 2.147 250 F HA -0.144 4.383 4.527 -0.000 0.000 0.291 250 F C 2.145 177.895 175.800 -0.083 0.000 1.093 250 F CA 1.152 59.075 58.000 -0.127 0.000 1.263 250 F CB -0.448 38.376 39.000 -0.294 0.000 1.036 250 F HN -0.065 nan 8.300 nan 0.000 0.481 251 F N 1.346 121.341 119.950 0.074 0.000 2.333 251 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 251 F C 2.628 178.567 175.800 0.232 0.000 1.083 251 F CA 1.076 59.111 58.000 0.059 0.000 1.395 251 F CB -1.527 37.526 39.000 0.089 0.000 1.056 251 F HN 0.121 nan 8.300 nan 0.000 0.529 252 G N 0.454 109.529 108.800 0.458 0.000 2.450 252 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 252 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 252 G C 1.365 176.344 174.900 0.132 0.000 1.130 252 G CA 0.706 46.066 45.100 0.433 0.000 0.760 252 G HN 0.491 nan 8.290 nan 0.000 0.557 253 K N -0.411 119.980 120.400 -0.016 0.000 2.577 253 K HA 0.433 4.753 4.320 -0.000 0.000 0.210 253 K C 0.993 177.470 176.600 -0.205 0.000 1.048 253 K CA 0.010 56.228 56.287 -0.115 0.000 1.188 253 K CB 0.427 32.837 32.500 -0.150 0.000 0.910 253 K HN 0.245 nan 8.250 nan 0.000 0.483 254 K N -0.427 119.863 120.400 -0.183 0.000 2.600 254 K HA 0.188 4.508 4.320 -0.000 0.000 0.210 254 K C -0.379 175.754 176.600 -0.777 0.000 1.650 254 K CA -0.001 56.013 56.287 -0.455 0.000 1.024 254 K CB 0.664 32.858 32.500 -0.509 0.000 1.370 254 K HN 0.169 nan 8.250 nan 0.000 0.619 255 F N 0.281 120.295 119.950 0.107 0.000 2.897 255 F HA 0.245 4.772 4.527 -0.000 0.000 0.377 255 F C -0.342 175.506 175.800 0.079 0.000 0.917 255 F CA -0.412 57.663 58.000 0.126 0.000 1.079 255 F CB 0.661 39.783 39.000 0.204 0.000 1.068 255 F HN -0.124 nan 8.300 nan 0.000 0.581 256 D N 1.377 121.889 120.400 0.185 0.000 10.869 256 D HA -0.174 4.466 4.640 -0.000 0.000 0.365 256 D C 0.423 176.619 176.300 -0.174 0.000 3.075 256 D CA 1.419 55.398 54.000 -0.034 0.000 2.532 256 D CB 0.163 40.947 40.800 -0.027 0.000 1.131 256 D HN 0.234 nan 8.370 nan 0.000 0.972 257 K N -0.630 119.628 120.400 -0.238 0.000 2.009 257 K HA -0.300 4.020 4.320 -0.000 0.000 0.262 257 K C -0.417 176.015 176.600 -0.279 0.000 1.647 257 K CA 1.806 57.971 56.287 -0.204 0.000 0.655 257 K CB -0.768 31.679 32.500 -0.089 0.000 0.797 257 K HN 0.731 nan 8.250 nan 0.000 0.855 258 N N 1.049 119.674 118.700 -0.126 0.000 2.458 258 N HA 0.076 4.816 4.740 -0.000 0.000 0.274 258 N C -0.591 174.923 175.510 0.006 0.000 1.242 258 N CA 0.176 53.187 53.050 -0.065 0.000 0.904 258 N CB 0.753 39.216 38.487 -0.040 0.000 1.206 258 N HN 0.428 nan 8.380 nan 0.000 0.510 259 S N 0.334 116.056 115.700 0.036 0.000 2.576 259 S HA 0.094 4.564 4.470 -0.000 0.000 0.272 259 S C 1.433 176.083 174.600 0.084 0.000 1.352 259 S CA -0.524 57.723 58.200 0.079 0.000 1.021 259 S CB 1.965 65.249 63.200 0.139 0.000 0.887 259 S HN 0.333 nan 8.310 nan 0.000 0.542 260 R N 1.033 121.562 120.500 0.049 0.000 2.081 260 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 260 R C 2.100 178.388 176.300 -0.020 0.000 1.131 260 R CA 1.955 58.069 56.100 0.023 0.000 0.960 260 R CB -0.506 29.797 30.300 0.005 0.000 0.856 260 R HN 0.866 nan 8.270 nan 0.000 0.436 261 E N -1.042 119.114 120.200 -0.072 0.000 2.153 261 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 261 E C 1.545 177.870 176.600 -0.459 0.000 0.988 261 E CA 1.194 57.399 56.400 -0.324 0.000 0.811 261 E CB -0.162 29.275 29.700 -0.438 0.000 0.746 261 E HN 0.431 nan 8.360 nan 0.000 0.466 262 Y N 1.078 121.220 120.300 -0.264 0.000 2.070 262 Y HA -0.268 4.282 4.550 -0.000 0.000 0.279 262 Y C 2.296 178.102 175.900 -0.158 0.000 1.134 262 Y CA 1.473 59.484 58.100 -0.149 0.000 1.113 262 Y CB -0.318 38.163 38.460 0.035 0.000 0.981 262 Y HN 0.022 nan 8.280 nan 0.000 0.487 263 L N 0.914 122.179 121.223 0.071 0.000 2.079 263 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 263 L C 2.083 178.909 176.870 -0.074 0.000 1.081 263 L CA 2.007 56.838 54.840 -0.014 0.000 0.752 263 L CB -0.731 41.356 42.059 0.047 0.000 0.896 263 L HN 0.357 nan 8.230 nan 0.000 0.433 264 E N -0.826 119.352 120.200 -0.036 0.000 2.028 264 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 264 E C 1.936 178.504 176.600 -0.053 0.000 0.988 264 E CA 1.213 57.645 56.400 0.054 0.000 0.799 264 E CB -0.154 29.535 29.700 -0.018 0.000 0.755 264 E HN 0.552 nan 8.360 nan 0.000 0.447 265 N N 0.449 118.899 118.700 -0.417 0.000 2.188 265 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 265 N C 1.974 177.055 175.510 -0.715 0.000 1.018 265 N CA 0.812 53.403 53.050 -0.766 0.000 0.858 265 N CB -0.080 37.485 38.487 -1.536 0.000 0.989 265 N HN 0.004 nan 8.380 nan 0.000 0.426 266 V N 1.463 121.026 119.914 -0.585 0.000 2.307 266 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 266 V C 2.718 178.772 176.094 -0.068 0.000 1.045 266 V CA 2.216 64.370 62.300 -0.244 0.000 1.024 266 V CB -0.984 30.609 31.823 -0.383 0.000 0.651 266 V HN 0.525 nan 8.190 nan 0.000 0.449 267 T N -1.032 113.484 114.554 -0.064 0.000 2.737 267 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 267 T C 1.970 176.744 174.700 0.124 0.000 1.038 267 T CA 1.485 63.588 62.100 0.005 0.000 1.144 267 T CB -0.561 68.263 68.868 -0.073 0.000 0.866 267 T HN 0.434 nan 8.240 nan 0.000 0.434 268 A N 2.674 125.638 122.820 0.241 0.000 1.908 268 A HA 0.381 4.701 4.320 -0.000 0.000 0.218 268 A C 1.925 179.494 177.584 -0.025 0.000 1.181 268 A CA 1.343 53.437 52.037 0.096 0.000 0.627 268 A CB -1.463 17.567 19.000 0.051 0.000 0.818 268 A HN 0.944 nan 8.150 nan 0.000 0.445 272 I N 0.564 120.997 120.570 -0.228 0.000 2.406 272 I HA -0.057 4.113 4.170 -0.000 0.000 0.249 272 I C 2.015 177.982 176.117 -0.250 0.000 1.122 272 I CA 1.541 62.638 61.300 -0.338 0.000 1.431 272 I CB 0.079 37.635 38.000 -0.740 0.000 1.087 272 I HN 0.268 nan 8.210 nan 0.000 0.424 273 L N 0.501 121.612 121.223 -0.185 0.000 2.395 273 L HA -0.076 4.264 4.340 -0.000 0.000 0.218 273 L C 2.522 179.360 176.870 -0.054 0.000 1.130 273 L CA 0.417 55.203 54.840 -0.089 0.000 0.826 273 L CB -0.575 41.466 42.059 -0.030 0.000 0.941 273 L HN 0.262 nan 8.230 nan 0.000 0.451 274 R N 1.264 121.729 120.500 -0.059 0.000 2.257 274 R HA -0.275 4.065 4.340 -0.000 0.000 0.265 274 R C 1.689 177.968 176.300 -0.034 0.000 1.191 274 R CA 2.301 58.378 56.100 -0.040 0.000 1.010 274 R CB -0.392 29.885 30.300 -0.039 0.000 0.883 274 R HN 0.596 nan 8.270 nan 0.000 0.473 275 D N -0.324 120.052 120.400 -0.041 0.000 2.213 275 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 275 D C 1.109 177.394 176.300 -0.025 0.000 0.961 275 D CA 0.832 54.813 54.000 -0.032 0.000 0.853 275 D CB -0.241 40.538 40.800 -0.036 0.000 0.967 275 D HN 0.421 nan 8.370 nan 0.000 0.496 276 R N 0.180 120.668 120.500 -0.021 0.000 2.362 276 R HA 0.342 4.682 4.340 -0.000 0.000 0.227 276 R C 0.783 177.082 176.300 -0.001 0.000 0.905 276 R CA -0.455 55.638 56.100 -0.011 0.000 1.067 276 R CB 0.189 30.486 30.300 -0.005 0.000 1.078 276 R HN 0.084 nan 8.270 nan 0.000 0.516 277 L N 2.120 123.340 121.223 -0.005 0.000 2.678 277 L HA -0.123 4.217 4.340 -0.000 0.000 0.285 277 L C 0.747 177.613 176.870 -0.008 0.000 1.233 277 L CA 1.186 56.027 54.840 0.001 0.000 0.920 277 L CB 0.197 42.247 42.059 -0.015 0.000 1.176 277 L HN 0.689 nan 8.230 nan 0.000 0.495 278 G N 2.305 111.108 108.800 0.004 0.000 2.249 278 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.273 278 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.273 278 G C 0.186 175.054 174.900 -0.053 0.000 1.036 278 G CA 0.512 45.595 45.100 -0.029 0.000 0.824 278 G HN 0.934 nan 8.290 nan 0.000 0.504 279 T N -1.476 113.056 114.554 -0.037 0.000 2.786 279 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 279 T C 0.404 175.067 174.700 -0.062 0.000 0.992 279 T CA -1.009 61.056 62.100 -0.059 0.000 0.954 279 T CB 2.038 70.880 68.868 -0.042 0.000 0.934 279 T HN 0.450 nan 8.240 nan 0.000 0.440 280 L N 3.857 125.004 121.223 -0.127 0.000 2.467 280 L HA 0.359 4.698 4.340 -0.000 0.000 0.270 280 L C -1.938 174.896 176.870 -0.061 0.000 1.205 280 L CA -2.025 52.734 54.840 -0.135 0.000 0.828 280 L CB -0.107 41.768 42.059 -0.307 0.000 1.101 280 L HN 0.429 nan 8.230 nan 0.000 0.479 281 P HA 0.134 nan 4.420 nan 0.000 0.272 281 P C -2.148 175.135 177.300 -0.029 0.000 1.230 281 P CA -1.288 61.793 63.100 -0.032 0.000 0.788 281 P CB 0.098 31.770 31.700 -0.048 0.000 0.949 282 P HA -0.212 nan 4.420 nan 0.000 0.216 282 P C 0.856 178.145 177.300 -0.017 0.000 1.153 282 P CA 1.581 64.666 63.100 -0.025 0.000 0.858 282 P CB -0.087 31.598 31.700 -0.026 0.000 0.789 283 D N -1.068 119.325 120.400 -0.012 0.000 2.104 283 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 283 D C 1.770 178.063 176.300 -0.011 0.000 0.994 283 D CA 1.109 55.104 54.000 -0.007 0.000 0.830 283 D CB -0.740 40.067 40.800 0.012 0.000 0.959 283 D HN 0.064 nan 8.370 nan 0.000 0.452 284 L N 0.587 121.821 121.223 0.018 0.000 2.313 284 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 284 L C 2.198 179.113 176.870 0.076 0.000 1.119 284 L CA 0.926 55.793 54.840 0.046 0.000 0.809 284 L CB -0.231 41.880 42.059 0.086 0.000 0.933 284 L HN -0.121 nan 8.230 nan 0.000 0.449 285 R N -0.101 120.409 120.500 0.017 0.000 2.094 285 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 285 R C -0.347 175.993 176.300 0.068 0.000 1.137 285 R CA 2.031 58.145 56.100 0.024 0.000 0.943 285 R CB -1.681 28.611 30.300 -0.013 0.000 0.850 285 R HN 0.334 nan 8.270 nan 0.000 0.433 286 P HA -0.161 nan 4.420 nan 0.000 0.216 286 P C 1.139 178.438 177.300 -0.001 0.000 1.150 286 P CA 1.312 64.417 63.100 0.008 0.000 0.837 286 P CB -0.086 31.605 31.700 -0.016 0.000 0.786 287 I N -2.320 118.215 120.570 -0.057 0.000 2.151 287 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 287 I C 2.224 178.253 176.117 -0.147 0.000 1.080 287 I CA 1.880 63.084 61.300 -0.161 0.000 1.339 287 I CB -0.667 37.126 38.000 -0.345 0.000 1.039 287 I HN -0.018 nan 8.210 nan 0.000 0.409 288 Y N -0.221 120.018 120.300 -0.103 0.000 2.243 288 Y HA -0.201 4.348 4.550 -0.000 0.000 0.293 288 Y C 2.992 178.858 175.900 -0.056 0.000 1.124 288 Y CA 1.525 59.575 58.100 -0.083 0.000 1.159 288 Y CB -0.472 37.937 38.460 -0.085 0.000 1.008 288 Y HN 0.108 nan 8.280 nan 0.000 0.527 289 S N -0.031 115.737 115.700 0.113 0.000 2.383 289 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 289 S C 1.762 176.385 174.600 0.039 0.000 1.030 289 S CA 1.453 59.688 58.200 0.059 0.000 1.002 289 S CB -0.272 62.954 63.200 0.044 0.000 0.829 289 S HN 0.355 nan 8.310 nan 0.000 0.467 290 Q N 1.274 121.092 119.800 0.030 0.000 2.329 290 Q HA 0.224 4.564 4.340 -0.000 0.000 0.208 290 Q C 0.628 176.625 176.000 -0.005 0.000 0.934 290 Q CA 0.208 56.045 55.803 0.057 0.000 0.951 290 Q CB -0.368 28.420 28.738 0.082 0.000 1.017 290 Q HN 0.455 nan 8.270 nan 0.000 0.490 291 K N 0.227 120.584 120.400 -0.072 0.000 3.088 291 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 291 K C -0.437 175.959 176.600 -0.340 0.000 1.111 291 K CA 0.905 57.085 56.287 -0.179 0.000 0.803 291 K CB -1.371 31.027 32.500 -0.171 0.000 1.226 291 K HN 0.589 nan 8.250 nan 0.000 0.485 292 L N -1.443 119.616 121.223 -0.274 0.000 4.560 292 L HA -0.291 4.049 4.340 -0.000 0.000 0.415 292 L C 1.239 178.002 176.870 -0.178 0.000 1.123 292 L CA 1.006 55.679 54.840 -0.279 0.000 0.991 292 L CB -1.637 40.243 42.059 -0.298 0.000 2.127 292 L HN 0.393 nan 8.230 nan 0.000 0.765 293 H N -1.224 117.842 119.070 -0.006 0.000 2.456 293 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 293 H C 1.796 177.140 175.328 0.026 0.000 1.079 293 H CA 1.914 57.973 56.048 0.018 0.000 1.322 293 H CB -0.096 29.679 29.762 0.021 0.000 1.388 293 H HN 0.596 nan 8.280 nan 0.000 0.538 294 Y N 1.261 121.552 120.300 -0.015 0.000 2.425 294 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 294 Y C 1.936 177.765 175.900 -0.118 0.000 1.170 294 Y CA 0.906 58.959 58.100 -0.078 0.000 1.304 294 Y CB -0.303 38.070 38.460 -0.146 0.000 0.972 294 Y HN 0.110 nan 8.280 nan 0.000 0.558 295 L N -1.497 119.708 121.223 -0.031 0.000 2.607 295 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 295 L C 1.827 178.728 176.870 0.052 0.000 1.123 295 L CA -0.225 54.570 54.840 -0.074 0.000 0.890 295 L CB -0.059 41.939 42.059 -0.101 0.000 1.103 295 L HN 0.026 nan 8.230 nan 0.000 0.468 296 V N 0.289 120.238 119.914 0.057 0.000 2.343 296 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 296 V C 2.475 178.602 176.094 0.055 0.000 1.051 296 V CA 2.034 64.402 62.300 0.113 0.000 1.036 296 V CB -0.291 31.617 31.823 0.141 0.000 0.654 296 V HN 0.534 nan 8.190 nan 0.000 0.451 297 E N -0.862 119.335 120.200 -0.005 0.000 2.033 297 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 297 E C 2.057 178.657 176.600 0.001 0.000 1.011 297 E CA 2.321 58.706 56.400 -0.026 0.000 0.815 297 E CB -0.318 29.338 29.700 -0.074 0.000 0.755 297 E HN 0.706 nan 8.360 nan 0.000 0.451 298 W N 1.126 122.344 121.300 -0.136 0.000 2.392 298 W HA -0.126 4.534 4.660 -0.000 0.000 0.279 298 W C 1.805 178.295 176.519 -0.048 0.000 1.225 298 W CA 1.082 58.373 57.345 -0.089 0.000 1.233 298 W CB -0.079 29.306 29.460 -0.125 0.000 1.122 298 W HN 0.103 nan 8.180 nan 0.000 0.561 299 L N 0.172 121.417 121.223 0.037 0.000 2.201 299 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 299 L C 2.116 178.717 176.870 -0.447 0.000 1.105 299 L CA 1.467 56.200 54.840 -0.179 0.000 0.775 299 L CB -0.512 41.526 42.059 -0.036 0.000 0.913 299 L HN 0.056 nan 8.230 nan 0.000 0.440 300 E N -0.423 119.576 120.200 -0.335 0.000 2.216 300 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 300 E C 0.128 176.571 176.600 -0.262 0.000 0.973 300 E CA 0.254 56.468 56.400 -0.309 0.000 0.851 300 E CB 0.322 29.934 29.700 -0.146 0.000 0.804 300 E HN 0.461 nan 8.360 nan 0.000 0.477 301 N N 1.801 120.335 118.700 -0.276 0.000 2.851 301 N HA 0.149 4.889 4.740 -0.000 0.000 0.248 301 N C -2.479 172.778 175.510 -0.422 0.000 1.221 301 N CA -1.153 51.745 53.050 -0.253 0.000 0.847 301 N CB 1.478 39.882 38.487 -0.138 0.000 1.150 301 N HN -0.058 nan 8.380 nan 0.000 0.507 302 P HA -0.049 nan 4.420 nan 0.000 0.242 302 P C 1.268 178.403 177.300 -0.276 0.000 1.198 302 P CA 1.029 63.642 63.100 -0.811 0.000 0.756 302 P CB 0.071 31.426 31.700 -0.574 0.000 0.911 303 T N -5.281 109.188 114.554 -0.143 0.000 3.040 303 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 303 T C 0.858 175.615 174.700 0.096 0.000 1.064 303 T CA -0.012 62.101 62.100 0.022 0.000 1.110 303 T CB -0.761 68.109 68.868 0.004 0.000 0.921 303 T HN -0.192 nan 8.240 nan 0.000 0.480 304 V N 3.646 123.597 119.914 0.062 0.000 2.999 304 V HA 0.193 4.313 4.120 -0.000 0.000 0.307 304 V C -2.102 174.171 176.094 0.297 0.000 1.084 304 V CA -1.561 60.823 62.300 0.140 0.000 1.155 304 V CB -0.048 31.834 31.823 0.098 0.000 0.975 304 V HN 0.270 nan 8.190 nan 0.000 0.490 305 P HA -0.040 nan 4.420 nan 0.000 0.268 305 P C -0.141 177.241 177.300 0.136 0.000 1.205 305 P CA -0.284 62.934 63.100 0.198 0.000 0.771 305 P CB 0.366 32.143 31.700 0.129 0.000 0.858 306 W N 5.581 126.669 121.300 -0.354 0.000 2.347 306 W HA -0.005 4.655 4.660 -0.000 0.000 0.333 306 W C -1.815 174.527 176.519 -0.295 0.000 1.383 306 W CA -1.364 55.538 57.345 -0.738 0.000 1.283 306 W CB 0.325 29.035 29.460 -1.250 0.000 1.253 306 W HN 0.485 nan 8.180 nan 0.000 0.563 307 P HA -0.053 nan 4.420 nan 0.000 0.225 307 P C 0.151 177.319 177.300 -0.219 0.000 1.156 307 P CA 1.229 64.138 63.100 -0.320 0.000 0.787 307 P CB 0.218 31.735 31.700 -0.307 0.000 0.802 308 L N -0.121 120.776 121.223 -0.543 0.000 2.399 308 L HA 0.393 4.733 4.340 -0.000 0.000 0.265 308 L C -2.111 174.867 176.870 0.180 0.000 1.089 308 L CA -2.641 52.105 54.840 -0.156 0.000 0.802 308 L CB 0.115 42.079 42.059 -0.158 0.000 1.180 308 L HN -0.274 nan 8.230 nan 0.000 0.454 309 P HA 0.049 nan 4.420 nan 0.000 0.270 309 P C -1.056 176.428 177.300 0.306 0.000 1.223 309 P CA -0.345 62.911 63.100 0.260 0.000 0.785 309 P CB 0.389 32.276 31.700 0.312 0.000 0.923 310 D N 0.513 120.992 120.400 0.132 0.000 2.368 310 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 310 D C 0.697 176.664 176.300 -0.555 0.000 1.169 310 D CA -0.202 53.747 54.000 -0.085 0.000 0.906 310 D CB 0.294 41.065 40.800 -0.050 0.000 1.187 310 D HN 0.345 nan 8.370 nan 0.000 0.435 311 I N 2.168 122.001 120.570 -1.228 0.000 3.045 311 I HA -0.200 3.970 4.170 -0.000 0.000 0.306 311 I C -0.111 175.485 176.117 -0.867 0.000 1.232 311 I CA 0.136 60.254 61.300 -1.970 0.000 1.415 311 I CB -0.227 37.022 38.000 -1.252 0.000 1.364 311 I HN 0.217 nan 8.210 nan 0.000 0.538 312 Y N 7.867 127.818 120.300 -0.582 0.000 2.712 312 Y HA 0.073 4.623 4.550 -0.000 0.000 0.333 312 Y C -1.765 173.933 175.900 -0.337 0.000 1.225 312 Y CA -1.786 56.204 58.100 -0.184 0.000 1.499 312 Y CB -0.301 38.201 38.460 0.070 0.000 1.288 312 Y HN 0.522 nan 8.280 nan 0.000 0.575 313 P HA 0.195 nan 4.420 nan 0.000 0.274 313 P C -0.917 175.821 177.300 -0.937 0.000 1.237 313 P CA -0.258 62.337 63.100 -0.840 0.000 0.793 313 P CB 0.807 32.341 31.700 -0.277 0.000 0.977 314 L N 1.338 121.652 121.223 -1.516 0.000 2.346 314 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 314 L C 0.571 177.242 176.870 -0.331 0.000 1.007 314 L CA -1.107 53.279 54.840 -0.758 0.000 0.818 314 L CB 1.490 43.093 42.059 -0.760 0.000 1.284 314 L HN 0.205 nan 8.230 nan 0.000 0.424 315 K N 2.086 122.325 120.400 -0.269 0.000 2.295 315 K HA 0.167 4.487 4.320 -0.000 0.000 0.270 315 K C -0.588 175.856 176.600 -0.259 0.000 1.011 315 K CA -0.467 55.612 56.287 -0.346 0.000 0.953 315 K CB 0.540 32.641 32.500 -0.665 0.000 0.956 315 K HN 0.527 nan 8.250 nan 0.000 0.477 316 Q N 2.691 122.442 119.800 -0.081 0.000 2.344 316 Q HA 0.106 4.446 4.340 -0.000 0.000 0.253 316 Q C -0.879 175.018 176.000 -0.173 0.000 1.050 316 Q CA -0.010 55.798 55.803 0.008 0.000 0.912 316 Q CB 0.089 28.891 28.738 0.107 0.000 1.258 316 Q HN 0.367 nan 8.270 nan 0.000 0.443 317 Y N 0.809 121.120 120.300 0.020 0.000 2.307 317 Y HA 0.173 4.723 4.550 -0.000 0.000 0.324 317 Y C 0.993 176.837 175.900 -0.092 0.000 1.238 317 Y CA -0.171 57.902 58.100 -0.045 0.000 1.280 317 Y CB 1.112 39.527 38.460 -0.075 0.000 1.248 317 Y HN 0.364 nan 8.280 nan 0.000 0.508 318 T N 0.762 115.354 114.554 0.063 0.000 2.943 318 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 318 T C 0.260 174.875 174.700 -0.141 0.000 1.015 318 T CA -0.834 61.252 62.100 -0.024 0.000 1.042 318 T CB 1.434 70.296 68.868 -0.011 0.000 1.055 318 T HN 0.670 nan 8.240 nan 0.000 0.500 322 V N 1.998 121.734 119.914 -0.296 0.000 2.358 322 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 322 V C 2.397 178.356 176.094 -0.225 0.000 1.047 322 V CA 1.906 63.988 62.300 -0.363 0.000 1.035 322 V CB -0.257 31.124 31.823 -0.735 0.000 0.658 322 V HN 0.185 nan 8.190 nan 0.000 0.452 323 E N -0.060 120.029 120.200 -0.184 0.000 2.038 323 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 323 E C 2.474 179.037 176.600 -0.062 0.000 1.000 323 E CA 1.499 57.839 56.400 -0.100 0.000 0.803 323 E CB -0.201 29.458 29.700 -0.069 0.000 0.750 323 E HN 0.408 nan 8.360 nan 0.000 0.448 324 R N 0.435 120.896 120.500 -0.064 0.000 2.091 324 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 324 R C 2.517 178.793 176.300 -0.041 0.000 1.136 324 R CA 1.562 57.638 56.100 -0.040 0.000 0.959 324 R CB -0.246 30.031 30.300 -0.038 0.000 0.856 324 R HN 0.003 nan 8.270 nan 0.000 0.437 325 S N 0.301 115.956 115.700 -0.075 0.000 2.356 325 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 325 S C 1.867 176.454 174.600 -0.021 0.000 1.032 325 S CA 0.980 59.135 58.200 -0.074 0.000 1.005 325 S CB -0.107 63.009 63.200 -0.140 0.000 0.867 325 S HN 0.359 nan 8.310 nan 0.000 0.449 326 L N 1.136 122.355 121.223 -0.007 0.000 2.291 326 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 326 L C 2.274 179.253 176.870 0.182 0.000 1.120 326 L CA 0.403 55.302 54.840 0.099 0.000 0.799 326 L CB -0.392 41.678 42.059 0.019 0.000 0.925 326 L HN 0.366 nan 8.230 nan 0.000 0.446 327 L N -0.216 121.064 121.223 0.096 0.000 1.970 327 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 327 L C 1.876 178.783 176.870 0.060 0.000 1.071 327 L CA 1.599 56.492 54.840 0.089 0.000 0.751 327 L CB -0.917 41.168 42.059 0.044 0.000 0.889 327 L HN 0.462 nan 8.230 nan 0.000 0.432 328 T N 0.000 114.574 114.554 0.033 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 328 T CA 0.000 62.109 62.100 0.014 0.000 1.349 328 T CB 0.000 68.870 68.868 0.003 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658