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 2j3u_1_A DATA FIRST_RESID 72 DATA SEQUENCE PCLTGPRTcK DLLDRGHFLS GWHTIYLPDC RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.297 177.300 -0.005 0.000 1.155 72 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 72 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 73 C N 2.619 121.922 119.300 0.005 0.000 2.596 73 C HA 0.161 4.621 4.460 0.001 0.000 0.414 73 C C 1.568 176.543 174.990 -0.025 0.000 1.396 73 C CA 0.279 59.295 59.018 -0.004 0.000 1.698 73 C CB -0.940 26.817 27.740 0.029 0.000 2.572 73 C HN 0.591 nan 8.230 nan 0.000 0.604 74 L N 4.620 125.818 121.223 -0.042 0.000 2.858 74 L HA 0.125 4.465 4.340 0.001 0.000 0.251 74 L C 2.280 179.109 176.870 -0.068 0.000 1.149 74 L CA 0.577 55.390 54.840 -0.045 0.000 0.955 74 L CB -0.116 41.922 42.059 -0.036 0.000 1.289 74 L HN 0.909 nan 8.230 nan 0.000 0.542 75 T N -3.322 111.170 114.554 -0.103 0.000 3.057 75 T HA 0.344 4.694 4.350 0.001 0.000 0.254 75 T C 0.822 175.401 174.700 -0.201 0.000 1.094 75 T CA 0.490 62.505 62.100 -0.142 0.000 1.088 75 T CB 0.481 69.250 68.868 -0.164 0.000 0.934 75 T HN 0.224 nan 8.240 nan 0.000 0.497 76 G N 1.427 110.094 108.800 -0.222 0.000 2.663 76 G HA2 0.613 4.573 3.960 0.001 0.000 0.299 76 G HA3 0.613 4.573 3.960 0.001 0.000 0.299 76 G C -3.269 171.609 174.900 -0.038 0.000 1.372 76 G CA -1.387 43.581 45.100 -0.221 0.000 0.781 76 G HN 0.027 nan 8.290 nan 0.000 0.491 77 P HA 0.226 nan 4.420 nan 0.000 0.271 77 P C 0.079 177.460 177.300 0.135 0.000 1.226 77 P CA -0.110 63.041 63.100 0.085 0.000 0.765 77 P CB 1.663 33.399 31.700 0.060 0.000 0.835 78 R N 1.306 121.837 120.500 0.052 0.000 2.156 78 R HA 0.106 4.446 4.340 0.001 0.000 0.207 78 R C 1.034 177.335 176.300 0.001 0.000 1.040 78 R CA 0.894 57.019 56.100 0.043 0.000 1.013 78 R CB -0.112 30.196 30.300 0.013 0.000 0.931 78 R HN 0.586 nan 8.270 nan 0.000 0.465 79 T N -4.199 110.337 114.554 -0.030 0.000 2.865 79 T HA 0.204 4.554 4.350 0.001 0.000 0.294 79 T C 0.938 175.582 174.700 -0.093 0.000 1.119 79 T CA -0.962 61.104 62.100 -0.057 0.000 1.007 79 T CB 1.599 70.426 68.868 -0.068 0.000 1.225 79 T HN -0.004 nan 8.240 nan 0.000 0.515 80 c N 0.521 119.056 118.600 -0.107 0.000 2.432 80 c HA 0.053 4.623 4.570 0.001 0.000 0.280 80 c C 2.686 176.674 174.090 -0.169 0.000 1.353 80 c CA 0.845 57.081 56.329 -0.156 0.000 1.766 80 c CB -1.174 41.264 42.510 -0.120 0.000 1.924 80 c HN 1.049 nan 8.230 nan 0.000 0.509 81 K N 1.888 122.194 120.400 -0.158 0.000 2.032 81 K HA -0.138 4.182 4.320 0.001 0.000 0.209 81 K C 1.395 177.916 176.600 -0.132 0.000 1.048 81 K CA 1.906 58.093 56.287 -0.166 0.000 0.927 81 K CB -0.697 31.697 32.500 -0.177 0.000 0.712 81 K HN 0.352 nan 8.250 nan 0.000 0.441 82 D N 0.228 120.563 120.400 -0.109 0.000 2.106 82 D HA -0.173 4.468 4.640 0.001 0.000 0.191 82 D C 1.947 178.189 176.300 -0.097 0.000 0.997 82 D CA 1.455 55.404 54.000 -0.085 0.000 0.834 82 D CB -0.259 40.506 40.800 -0.058 0.000 0.956 82 D HN 0.181 nan 8.370 nan 0.000 0.448 83 L N -0.056 121.081 121.223 -0.144 0.000 2.042 83 L HA -0.191 4.150 4.340 0.001 0.000 0.210 83 L C 2.403 179.194 176.870 -0.132 0.000 1.076 83 L CA 0.533 55.260 54.840 -0.187 0.000 0.749 83 L CB -0.398 41.387 42.059 -0.457 0.000 0.893 83 L HN 0.112 nan 8.230 nan 0.000 0.432 84 L N 0.093 121.203 121.223 -0.188 0.000 1.989 84 L HA -0.253 4.087 4.340 0.001 0.000 0.211 84 L C 1.892 178.628 176.870 -0.223 0.000 1.071 84 L CA 1.973 56.686 54.840 -0.211 0.000 0.749 84 L CB -0.729 41.247 42.059 -0.138 0.000 0.890 84 L HN 0.228 nan 8.230 nan 0.000 0.431 85 D N -0.617 119.703 120.400 -0.133 0.000 2.384 85 D HA -0.115 4.525 4.640 0.001 0.000 0.222 85 D C 1.982 178.222 176.300 -0.100 0.000 0.976 85 D CA 0.754 54.698 54.000 -0.093 0.000 0.915 85 D CB -0.081 40.680 40.800 -0.064 0.000 0.896 85 D HN 0.468 nan 8.370 nan 0.000 0.523 86 R N -0.853 119.575 120.500 -0.120 0.000 2.312 86 R HA 0.261 4.601 4.340 0.001 0.000 0.205 86 R C 1.054 177.216 176.300 -0.230 0.000 0.904 86 R CA 0.520 56.563 56.100 -0.095 0.000 1.052 86 R CB 0.842 31.151 30.300 0.015 0.000 1.014 86 R HN 0.105 nan 8.270 nan 0.000 0.503 87 G N 1.139 109.656 108.800 -0.472 0.000 2.141 87 G HA2 -0.200 3.760 3.960 0.001 0.000 0.164 87 G HA3 -0.200 3.760 3.960 0.001 0.000 0.164 87 G C -0.731 173.601 174.900 -0.946 0.000 1.009 87 G CA -0.571 44.012 45.100 -0.863 0.000 0.677 87 G HN 0.400 nan 8.290 nan 0.000 0.508 88 H N -0.060 118.637 119.070 -0.621 0.000 2.908 88 H HA 0.518 5.074 4.556 0.001 0.000 0.269 88 H C 0.718 175.822 175.328 -0.374 0.000 1.303 88 H CA -0.447 55.387 56.048 -0.357 0.000 1.341 88 H CB 0.094 29.688 29.762 -0.280 0.000 1.519 88 H HN 0.210 nan 8.280 nan 0.000 0.505 89 F N 1.123 121.118 119.950 0.075 0.000 2.776 89 F HA 0.114 4.642 4.527 0.000 0.000 0.300 89 F C 0.071 175.912 175.800 0.069 0.000 1.116 89 F CA -0.158 57.872 58.000 0.050 0.000 1.375 89 F CB 0.307 39.321 39.000 0.023 0.000 1.109 89 F HN 0.325 nan 8.300 nan 0.000 0.585 90 L N -0.052 121.316 121.223 0.241 0.000 2.307 90 L HA 0.342 4.682 4.340 0.001 0.000 0.282 90 L C 0.570 177.554 176.870 0.191 0.000 1.051 90 L CA -0.602 54.354 54.840 0.194 0.000 0.804 90 L CB 1.176 43.340 42.059 0.175 0.000 1.197 90 L HN -0.173 nan 8.230 nan 0.000 0.431 91 S N 1.219 117.003 115.700 0.139 0.000 2.579 91 S HA 0.767 5.237 4.470 0.001 0.000 0.275 91 S C 0.357 175.024 174.600 0.111 0.000 1.345 91 S CA 0.195 58.461 58.200 0.110 0.000 1.031 91 S CB 1.006 64.245 63.200 0.065 0.000 0.892 91 S HN 1.030 nan 8.310 nan 0.000 0.529 92 G N 0.333 109.165 108.800 0.053 0.000 2.368 92 G HA2 0.179 4.140 3.960 0.001 0.000 0.302 92 G HA3 0.179 4.140 3.960 0.001 0.000 0.302 92 G C -2.116 172.708 174.900 -0.127 0.000 1.329 92 G CA -1.200 43.887 45.100 -0.022 0.000 0.935 92 G HN 0.565 nan 8.290 nan 0.000 0.590 93 W N 0.938 122.160 121.300 -0.130 0.000 2.356 93 W HA 0.661 5.322 4.660 0.001 0.000 0.311 93 W C 0.528 176.854 176.519 -0.321 0.000 1.328 93 W CA 0.440 57.692 57.345 -0.154 0.000 1.251 93 W CB 0.640 30.001 29.460 -0.165 0.000 1.280 93 W HN 0.618 nan 8.180 nan 0.000 0.524 94 H N 0.125 119.215 119.070 0.033 0.000 2.894 94 H HA 0.513 5.069 4.556 0.001 0.000 0.368 94 H C -0.393 174.903 175.328 -0.054 0.000 1.181 94 H CA -0.992 55.029 56.048 -0.044 0.000 1.146 94 H CB 1.508 31.174 29.762 -0.160 0.000 1.839 94 H HN 0.029 nan 8.280 nan 0.000 0.557 95 T N 2.813 117.391 114.554 0.040 0.000 2.767 95 T HA 0.496 4.847 4.350 0.001 0.000 0.288 95 T C 0.181 174.780 174.700 -0.168 0.000 0.963 95 T CA -0.639 61.403 62.100 -0.098 0.000 1.019 95 T CB -0.104 68.684 68.868 -0.133 0.000 0.923 95 T HN 0.452 nan 8.240 nan 0.000 0.468 96 I N -0.521 119.896 120.570 -0.255 0.000 3.067 96 I HA 0.697 4.867 4.170 0.001 0.000 0.312 96 I C -1.500 174.352 176.117 -0.441 0.000 1.073 96 I CA -1.639 59.538 61.300 -0.204 0.000 1.016 96 I CB 1.821 39.771 38.000 -0.083 0.000 1.227 96 I HN 0.440 nan 8.210 nan 0.000 0.456 97 Y N 3.091 123.376 120.300 -0.025 0.000 2.388 97 Y HA 0.556 5.106 4.550 0.001 0.000 0.328 97 Y C -0.117 175.767 175.900 -0.025 0.000 0.963 97 Y CA -0.685 57.403 58.100 -0.021 0.000 1.240 97 Y CB 1.310 39.758 38.460 -0.019 0.000 1.118 97 Y HN 0.339 nan 8.280 nan 0.000 0.484 98 L N 5.519 126.768 121.223 0.045 0.000 2.482 98 L HA 0.154 4.494 4.340 0.001 0.000 0.273 98 L C -1.716 175.174 176.870 0.034 0.000 1.228 98 L CA -1.979 52.870 54.840 0.016 0.000 0.827 98 L CB 0.250 42.300 42.059 -0.015 0.000 1.099 98 L HN 0.413 nan 8.230 nan 0.000 0.494 99 P HA -0.049 nan 4.420 nan 0.000 0.245 99 P C -0.972 176.330 177.300 0.003 0.000 1.347 99 P CA 0.237 63.335 63.100 -0.003 0.000 1.314 99 P CB -0.698 30.994 31.700 -0.013 0.000 1.679 100 D N 0.527 120.938 120.400 0.018 0.000 4.030 100 D HA -0.158 4.482 4.640 0.001 0.000 0.222 100 D C -0.438 175.882 176.300 0.033 0.000 1.288 100 D CA -0.050 53.961 54.000 0.019 0.000 0.865 100 D CB -2.327 38.480 40.800 0.013 0.000 0.486 100 D HN 0.428 nan 8.370 nan 0.000 0.213 101 C N 3.695 123.027 119.300 0.054 0.000 2.808 101 C HA 0.659 5.120 4.460 0.001 0.000 0.261 101 C C 0.637 175.723 174.990 0.160 0.000 1.574 101 C CA -0.832 58.242 59.018 0.094 0.000 1.611 101 C CB -0.827 26.952 27.740 0.065 0.000 2.726 101 C HN 0.739 nan 8.230 nan 0.000 0.528 102 R N 2.482 123.038 120.500 0.094 0.000 2.490 102 R HA 0.497 4.838 4.340 0.001 0.000 0.280 102 R C -2.289 174.005 176.300 -0.009 0.000 1.077 102 R CA -0.795 55.344 56.100 0.065 0.000 1.065 102 R CB 0.783 31.097 30.300 0.025 0.000 1.003 102 R HN 0.408 nan 8.270 nan 0.000 0.470 103 P HA 0.107 nan 4.420 nan 0.000 0.275 103 P C -1.386 175.783 177.300 -0.218 0.000 1.228 103 P CA -0.281 62.604 63.100 -0.358 0.000 0.786 103 P CB 1.065 32.605 31.700 -0.266 0.000 0.927 104 L N 2.259 123.334 121.223 -0.247 0.000 2.543 104 L HA 0.360 4.701 4.340 0.001 0.000 0.265 104 L C -0.839 175.970 176.870 -0.101 0.000 0.945 104 L CA -0.064 54.699 54.840 -0.128 0.000 0.869 104 L CB 1.925 43.934 42.059 -0.084 0.000 1.294 104 L HN 0.220 nan 8.230 nan 0.000 0.405 105 T N 4.578 119.110 114.554 -0.037 0.000 2.729 105 T HA 0.620 4.970 4.350 0.001 0.000 0.296 105 T C -0.106 174.719 174.700 0.208 0.000 0.928 105 T CA -0.154 61.980 62.100 0.057 0.000 1.045 105 T CB 0.560 69.451 68.868 0.039 0.000 0.902 105 T HN 0.605 nan 8.240 nan 0.000 0.500 106 V N 1.959 121.964 119.914 0.152 0.000 2.960 106 V HA 0.765 4.885 4.120 0.001 0.000 0.315 106 V C -0.580 175.253 176.094 -0.435 0.000 1.087 106 V CA -1.501 60.781 62.300 -0.030 0.000 0.982 106 V CB 1.763 33.545 31.823 -0.067 0.000 1.039 106 V HN 0.588 nan 8.190 nan 0.000 0.437 107 L N 3.098 123.683 121.223 -1.065 0.000 2.278 107 L HA 0.577 4.918 4.340 0.001 0.000 0.287 107 L C -0.143 176.465 176.870 -0.437 0.000 1.072 107 L CA 0.127 54.238 54.840 -1.216 0.000 0.819 107 L CB -0.092 41.129 42.059 -1.396 0.000 1.176 107 L HN 0.932 nan 8.230 nan 0.000 0.435 108 c N 4.098 122.546 118.600 -0.253 0.000 2.347 108 c HA 0.366 4.936 4.570 0.001 0.000 0.353 108 c C 0.108 174.176 174.090 -0.036 0.000 1.273 108 c CA -0.762 55.511 56.329 -0.093 0.000 1.861 108 c CB 0.385 42.840 42.510 -0.093 0.000 2.420 108 c HN 0.745 nan 8.230 nan 0.000 0.542 109 D N 3.822 124.250 120.400 0.046 0.000 2.412 109 D HA 0.271 4.912 4.640 0.001 0.000 0.224 109 D C 0.499 176.899 176.300 0.167 0.000 1.093 109 D CA -0.341 53.722 54.000 0.104 0.000 0.850 109 D CB 0.704 41.577 40.800 0.122 0.000 1.046 109 D HN 0.350 nan 8.370 nan 0.000 0.507 110 M N 2.216 121.887 119.600 0.117 0.000 2.428 110 M HA 0.118 4.598 4.480 0.001 0.000 0.239 110 M C 0.089 176.477 176.300 0.148 0.000 1.121 110 M CA 0.066 55.435 55.300 0.116 0.000 1.019 110 M CB 0.123 32.780 32.600 0.095 0.000 1.485 110 M HN 0.268 nan 8.290 nan 0.000 0.484 111 D N -0.088 120.403 120.400 0.152 0.000 2.615 111 D HA 0.058 4.698 4.640 0.001 0.000 0.259 111 D C 0.374 176.769 176.300 0.158 0.000 0.999 111 D CA 0.661 54.739 54.000 0.130 0.000 0.938 111 D CB -0.170 40.683 40.800 0.088 0.000 1.121 111 D HN 0.102 nan 8.370 nan 0.000 0.487 112 T N 2.424 117.087 114.554 0.182 0.000 2.908 112 T HA -0.011 4.339 4.350 0.001 0.000 0.301 112 T C 0.241 175.144 174.700 0.338 0.000 1.019 112 T CA 0.368 62.588 62.100 0.199 0.000 1.152 112 T CB 0.390 69.303 68.868 0.074 0.000 0.966 112 T HN 0.106 nan 8.240 nan 0.000 0.540 113 D N 1.934 122.495 120.400 0.269 0.000 2.701 113 D HA -0.219 4.421 4.640 0.001 0.000 0.235 113 D C 1.216 177.702 176.300 0.309 0.000 1.155 113 D CA 2.021 56.191 54.000 0.283 0.000 0.649 113 D CB -1.307 39.691 40.800 0.331 0.000 1.050 113 D HN 1.134 nan 8.370 nan 0.000 0.425 114 G N -1.764 107.154 108.800 0.197 0.000 2.241 114 G HA2 0.090 4.050 3.960 0.001 0.000 0.244 114 G HA3 0.090 4.050 3.960 0.001 0.000 0.244 114 G C 1.286 176.241 174.900 0.092 0.000 0.998 114 G CA 0.700 45.867 45.100 0.111 0.000 0.621 114 G HN 1.790 nan 8.290 nan 0.000 0.519 115 G N -1.265 107.639 108.800 0.173 0.000 2.757 115 G HA2 0.485 4.445 3.960 0.001 0.000 0.638 115 G HA3 0.485 4.445 3.960 0.001 0.000 0.638 115 G C 1.371 176.182 174.900 -0.147 0.000 1.344 115 G CA 1.191 46.364 45.100 0.121 0.000 0.855 115 G HN 2.568 nan 8.290 nan 0.000 0.537 116 G N -2.234 106.495 108.800 -0.117 0.000 2.131 116 G HA2 -0.109 3.851 3.960 0.001 0.000 0.223 116 G HA3 -0.109 3.851 3.960 0.001 0.000 0.223 116 G C 0.270 174.991 174.900 -0.299 0.000 0.990 116 G CA 0.825 45.783 45.100 -0.237 0.000 0.671 116 G HN 1.543 nan 8.290 nan 0.000 0.521 117 W N 0.814 122.092 121.300 -0.036 0.000 2.351 117 W HA 0.591 5.251 4.660 0.000 0.000 0.311 117 W C 0.582 177.072 176.519 -0.048 0.000 1.168 117 W CA -0.441 56.887 57.345 -0.029 0.000 1.200 117 W CB 1.168 30.614 29.460 -0.023 0.000 1.221 117 W HN 0.040 nan 8.180 nan 0.000 0.519 118 T N 3.349 118.020 114.554 0.194 0.000 2.728 118 T HA 0.302 4.652 4.350 0.001 0.000 0.296 118 T C -0.169 174.622 174.700 0.151 0.000 0.940 118 T CA -0.590 61.575 62.100 0.108 0.000 1.013 118 T CB 0.398 69.314 68.868 0.080 0.000 0.912 118 T HN 0.086 nan 8.240 nan 0.000 0.484 119 V N 5.845 125.796 119.914 0.061 0.000 2.406 119 V HA 0.259 4.379 4.120 0.001 0.000 0.272 119 V C 0.619 176.801 176.094 0.146 0.000 1.043 119 V CA -0.380 61.935 62.300 0.025 0.000 0.915 119 V CB 0.013 31.836 31.823 0.001 0.000 0.988 119 V HN 0.979 nan 8.190 nan 0.000 0.466 120 F N 1.369 121.309 119.950 -0.016 0.000 2.704 120 F HA 0.482 5.009 4.527 0.001 0.000 0.304 120 F C 0.555 176.140 175.800 -0.357 0.000 1.094 120 F CA -0.092 57.847 58.000 -0.101 0.000 1.275 120 F CB 0.456 39.313 39.000 -0.238 0.000 1.073 120 F HN 0.435 nan 8.300 nan 0.000 0.586 121 Q N 2.077 121.395 119.800 -0.802 0.000 2.289 121 Q HA 0.460 4.800 4.340 0.001 0.000 0.270 121 Q C -1.682 173.912 176.000 -0.676 0.000 1.038 121 Q CA -0.555 54.896 55.803 -0.587 0.000 0.812 121 Q CB 2.747 31.383 28.738 -0.170 0.000 1.300 121 Q HN 0.546 nan 8.270 nan 0.000 0.427 122 R N 2.875 122.940 120.500 -0.724 0.000 2.533 122 R HA 0.498 4.838 4.340 0.001 0.000 0.288 122 R C -1.242 174.927 176.300 -0.219 0.000 1.039 122 R CA -0.533 55.281 56.100 -0.477 0.000 0.909 122 R CB 1.133 31.137 30.300 -0.494 0.000 1.195 122 R HN 0.505 nan 8.270 nan 0.000 0.438 123 R N 3.197 123.597 120.500 -0.166 0.000 2.599 123 R HA 0.467 4.807 4.340 0.001 0.000 0.295 123 R C -0.453 175.870 176.300 0.038 0.000 0.963 123 R CA -0.701 55.364 56.100 -0.058 0.000 0.883 123 R CB 1.992 32.235 30.300 -0.095 0.000 1.171 123 R HN 0.482 nan 8.270 nan 0.000 0.450 124 V N 0.714 120.703 119.914 0.125 0.000 3.113 124 V HA -0.033 4.087 4.120 0.001 0.000 0.252 124 V C -0.432 175.705 176.094 0.073 0.000 1.681 124 V CA 1.166 63.516 62.300 0.083 0.000 1.042 124 V CB 0.676 32.520 31.823 0.035 0.000 0.922 124 V HN 0.884 nan 8.190 nan 0.000 0.407 125 D N -1.386 118.913 120.400 -0.169 0.000 2.412 125 D HA 0.250 4.890 4.640 0.001 0.000 0.326 125 D C 1.278 177.009 176.300 -0.948 0.000 1.209 125 D CA 0.897 54.665 54.000 -0.387 0.000 0.876 125 D CB 0.349 41.069 40.800 -0.134 0.000 1.344 125 D HN 0.802 nan 8.370 nan 0.000 0.503 126 G N 0.748 108.834 108.800 -1.191 0.000 2.147 126 G HA2 -0.320 3.641 3.960 0.001 0.000 0.244 126 G HA3 -0.320 3.641 3.960 0.001 0.000 0.244 126 G C 1.084 175.836 174.900 -0.247 0.000 1.005 126 G CA 0.889 45.467 45.100 -0.871 0.000 0.713 126 G HN 0.823 nan 8.290 nan 0.000 0.515 127 S N -2.008 113.612 115.700 -0.133 0.000 2.461 127 S HA 0.402 4.872 4.470 0.001 0.000 0.228 127 S C 0.893 175.536 174.600 0.070 0.000 1.005 127 S CA 0.912 59.102 58.200 -0.016 0.000 0.942 127 S CB 0.665 63.866 63.200 0.002 0.000 0.776 127 S HN 0.887 nan 8.310 nan 0.000 0.514 128 V N 2.468 122.478 119.914 0.159 0.000 2.513 128 V HA 0.412 4.532 4.120 0.001 0.000 0.299 128 V C -0.697 175.602 176.094 0.342 0.000 1.035 128 V CA -0.991 61.458 62.300 0.247 0.000 0.889 128 V CB 1.711 33.731 31.823 0.327 0.000 0.988 128 V HN 0.224 nan 8.190 nan 0.000 0.440 129 D N 2.517 123.049 120.400 0.220 0.000 2.336 129 D HA 0.214 4.854 4.640 0.001 0.000 0.249 129 D C 0.235 176.659 176.300 0.207 0.000 1.213 129 D CA 0.112 54.240 54.000 0.215 0.000 0.870 129 D CB 0.633 41.489 40.800 0.094 0.000 1.076 129 D HN 0.415 nan 8.370 nan 0.000 0.483 130 F N 2.506 122.601 119.950 0.241 0.000 2.765 130 F HA 0.063 4.590 4.527 0.000 0.000 0.302 130 F C 0.674 176.671 175.800 0.328 0.000 1.111 130 F CA -0.366 57.839 58.000 0.342 0.000 1.359 130 F CB 0.146 39.391 39.000 0.410 0.000 1.097 130 F HN 0.403 nan 8.300 nan 0.000 0.577 131 Y N 3.128 123.555 120.300 0.212 0.000 2.724 131 Y HA 0.278 4.829 4.550 0.001 0.000 0.354 131 Y C 0.213 176.146 175.900 0.054 0.000 1.270 131 Y CA -0.948 57.236 58.100 0.141 0.000 1.902 131 Y CB -0.866 37.651 38.460 0.095 0.000 1.981 131 Y HN -0.168 nan 8.280 nan 0.000 0.428 132 R N 1.245 121.732 120.500 -0.021 0.000 2.828 132 R HA 0.270 4.610 4.340 0.001 0.000 0.264 132 R C -0.102 176.165 176.300 -0.054 0.000 1.022 132 R CA -0.798 55.196 56.100 -0.177 0.000 1.021 132 R CB 0.710 30.677 30.300 -0.554 0.000 1.163 132 R HN 0.517 nan 8.270 nan 0.000 0.494 133 D N -0.586 119.778 120.400 -0.061 0.000 2.414 133 D HA -0.064 4.576 4.640 0.001 0.000 0.259 133 D C 0.956 177.378 176.300 0.204 0.000 1.269 133 D CA -0.518 53.506 54.000 0.040 0.000 1.028 133 D CB 0.464 41.282 40.800 0.029 0.000 1.093 133 D HN 0.502 nan 8.370 nan 0.000 0.545 134 W N 0.093 121.434 121.300 0.068 0.000 2.358 134 W HA -0.170 4.490 4.660 0.001 0.000 0.303 134 W C 1.768 178.404 176.519 0.194 0.000 1.208 134 W CA 2.031 59.468 57.345 0.153 0.000 1.274 134 W CB -0.376 29.157 29.460 0.121 0.000 1.138 134 W HN 0.505 nan 8.180 nan 0.000 0.515 135 A N 0.162 123.170 122.820 0.313 0.000 2.015 135 A HA -0.138 4.182 4.320 0.001 0.000 0.219 135 A C 1.906 179.555 177.584 0.109 0.000 1.163 135 A CA 2.120 54.281 52.037 0.207 0.000 0.646 135 A CB -1.036 18.075 19.000 0.186 0.000 0.806 135 A HN 0.280 nan 8.150 nan 0.000 0.448 136 T N -1.524 113.071 114.554 0.069 0.000 2.770 136 T HA -0.100 4.251 4.350 0.001 0.000 0.263 136 T C 1.682 176.435 174.700 0.088 0.000 1.039 136 T CA 1.481 63.576 62.100 -0.008 0.000 1.142 136 T CB -0.442 68.283 68.868 -0.237 0.000 0.868 136 T HN 0.527 nan 8.240 nan 0.000 0.435 137 Y N 1.640 121.952 120.300 0.020 0.000 2.333 137 Y HA -0.036 4.514 4.550 0.001 0.000 0.290 137 Y C 2.489 178.370 175.900 -0.032 0.000 1.144 137 Y CA 0.985 59.112 58.100 0.046 0.000 1.228 137 Y CB -0.097 38.277 38.460 -0.144 0.000 0.985 137 Y HN 0.120 nan 8.280 nan 0.000 0.542 138 K N 0.808 121.203 120.400 -0.009 0.000 2.001 138 K HA -0.235 4.085 4.320 0.001 0.000 0.208 138 K C 1.940 178.557 176.600 0.029 0.000 1.048 138 K CA 1.878 58.118 56.287 -0.078 0.000 0.932 138 K CB -0.152 32.361 32.500 0.022 0.000 0.715 138 K HN 0.494 nan 8.250 nan 0.000 0.437 139 Q N -0.324 119.529 119.800 0.087 0.000 2.398 139 Q HA 0.158 4.499 4.340 0.001 0.000 0.204 139 Q C 0.383 176.444 176.000 0.102 0.000 0.932 139 Q CA 0.456 56.310 55.803 0.085 0.000 0.916 139 Q CB 0.403 29.189 28.738 0.080 0.000 1.024 139 Q HN 0.342 nan 8.270 nan 0.000 0.504 140 G N 1.127 110.040 108.800 0.188 0.000 2.699 140 G HA2 -0.025 3.935 3.960 0.001 0.000 0.686 140 G HA3 -0.025 3.935 3.960 0.001 0.000 0.686 140 G C -0.604 174.433 174.900 0.228 0.000 1.301 140 G CA -0.410 44.808 45.100 0.196 0.000 0.816 140 G HN 0.629 nan 8.290 nan 0.000 0.595 141 F N -1.825 118.131 119.950 0.010 0.000 2.817 141 F HA 0.900 5.427 4.527 0.000 0.000 0.317 141 F C 0.695 176.488 175.800 -0.013 0.000 1.168 141 F CA 0.161 58.120 58.000 -0.069 0.000 0.911 141 F CB 0.913 39.792 39.000 -0.200 0.000 1.337 141 F HN 2.536 nan 8.300 nan 0.000 0.464 142 G N 0.576 109.466 108.800 0.149 0.000 2.428 142 G HA2 0.414 4.374 3.960 0.001 0.000 0.202 142 G HA3 0.414 4.374 3.960 0.001 0.000 0.202 142 G C -1.288 173.660 174.900 0.080 0.000 1.247 142 G CA -0.343 44.829 45.100 0.120 0.000 1.020 142 G HN 1.788 nan 8.290 nan 0.000 0.529 143 S N -1.411 114.355 115.700 0.110 0.000 2.540 143 S HA 0.632 5.103 4.470 0.001 0.000 0.275 143 S C 1.051 175.617 174.600 -0.057 0.000 1.123 143 S CA 0.048 58.239 58.200 -0.014 0.000 0.907 143 S CB 1.734 64.944 63.200 0.017 0.000 1.081 143 S HN 0.782 nan 8.310 nan 0.000 0.476 144 R N 1.937 122.204 120.500 -0.387 0.000 2.241 144 R HA 0.022 4.362 4.340 0.001 0.000 0.224 144 R C 0.815 177.055 176.300 -0.100 0.000 1.101 144 R CA 0.896 56.598 56.100 -0.664 0.000 0.995 144 R CB -0.312 29.109 30.300 -1.465 0.000 0.870 144 R HN 0.467 nan 8.270 nan 0.000 0.463 145 L N -1.204 119.994 121.223 -0.041 0.000 2.554 145 L HA 0.135 4.475 4.340 0.001 0.000 0.226 145 L C 1.314 178.262 176.870 0.131 0.000 1.137 145 L CA 0.986 55.853 54.840 0.046 0.000 0.863 145 L CB 0.360 42.420 42.059 0.002 0.000 0.985 145 L HN 0.279 nan 8.230 nan 0.000 0.451 146 G N -2.041 106.881 108.800 0.205 0.000 3.307 146 G HA2 0.110 4.070 3.960 0.001 0.000 0.147 146 G HA3 0.110 4.070 3.960 0.001 0.000 0.147 146 G C -0.735 174.366 174.900 0.335 0.000 1.183 146 G CA -0.514 44.719 45.100 0.222 0.000 1.485 146 G HN 0.080 nan 8.290 nan 0.000 0.726 147 E N 0.428 120.804 120.200 0.293 0.000 2.216 147 E HA 0.589 4.940 4.350 0.001 0.000 0.279 147 E C -1.177 175.689 176.600 0.444 0.000 0.997 147 E CA -0.463 56.139 56.400 0.338 0.000 0.817 147 E CB 1.708 31.624 29.700 0.360 0.000 1.096 147 E HN 0.457 nan 8.360 nan 0.000 0.393 148 F N -0.152 119.977 119.950 0.299 0.000 2.741 148 F HA 0.505 5.033 4.527 0.001 0.000 0.311 148 F C -1.991 173.841 175.800 0.052 0.000 1.149 148 F CA -1.233 56.794 58.000 0.046 0.000 0.930 148 F CB 1.155 40.196 39.000 0.068 0.000 1.312 148 F HN 0.490 nan 8.300 nan 0.000 0.450 149 W N 5.302 126.285 121.300 -0.528 0.000 2.600 149 W HA 0.417 5.077 4.660 0.000 0.000 0.325 149 W C -0.470 176.003 176.519 -0.077 0.000 1.034 149 W CA -0.946 56.152 57.345 -0.412 0.000 1.226 149 W CB 2.207 31.082 29.460 -0.976 0.000 1.379 149 W HN 0.841 nan 8.180 nan 0.000 0.466 150 L N 5.194 126.265 121.223 -0.253 0.000 2.275 150 L HA 0.193 4.533 4.340 0.001 0.000 0.215 150 L C 0.861 177.640 176.870 -0.152 0.000 1.119 150 L CA 2.240 57.043 54.840 -0.062 0.000 0.790 150 L CB -0.759 41.301 42.059 0.001 0.000 0.919 150 L HN 0.695 nan 8.230 nan 0.000 0.443 151 G N -1.192 107.424 108.800 -0.306 0.000 3.233 151 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 151 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 151 G C 0.183 175.008 174.900 -0.125 0.000 1.153 151 G CA -0.138 44.955 45.100 -0.011 0.000 0.853 151 G HN 0.097 nan 8.290 nan 0.000 0.582 152 N N 0.709 119.347 118.700 -0.104 0.000 2.149 152 N HA -0.093 4.647 4.740 0.001 0.000 0.188 152 N C 1.661 176.936 175.510 -0.392 0.000 1.019 152 N CA 1.535 54.266 53.050 -0.532 0.000 0.857 152 N CB -0.031 37.584 38.487 -1.454 0.000 0.997 152 N HN 0.648 nan 8.380 nan 0.000 0.426 153 D N 0.598 120.905 120.400 -0.155 0.000 2.117 153 D HA -0.051 4.589 4.640 0.001 0.000 0.198 153 D C 1.492 177.822 176.300 0.049 0.000 0.982 153 D CA 0.697 54.743 54.000 0.077 0.000 0.828 153 D CB -0.259 40.609 40.800 0.113 0.000 0.967 153 D HN 0.224 nan 8.370 nan 0.000 0.464 154 N N 0.563 119.247 118.700 -0.027 0.000 2.142 154 N HA -0.071 4.670 4.740 0.001 0.000 0.186 154 N C 2.123 177.583 175.510 -0.084 0.000 1.023 154 N CA 0.448 53.471 53.050 -0.046 0.000 0.852 154 N CB -0.218 38.235 38.487 -0.056 0.000 0.998 154 N HN 0.286 nan 8.380 nan 0.000 0.424 155 I N 0.643 121.121 120.570 -0.153 0.000 2.286 155 I HA -0.259 3.911 4.170 0.001 0.000 0.248 155 I C 2.481 178.519 176.117 -0.131 0.000 1.115 155 I CA 1.052 62.218 61.300 -0.223 0.000 1.392 155 I CB -0.381 37.380 38.000 -0.399 0.000 1.065 155 I HN 0.313 nan 8.210 nan 0.000 0.418 156 H N 1.574 120.573 119.070 -0.119 0.000 2.326 156 H HA -0.126 4.431 4.556 0.001 0.000 0.301 156 H C 2.255 177.556 175.328 -0.045 0.000 1.081 156 H CA 1.574 57.589 56.048 -0.056 0.000 1.334 156 H CB 0.195 30.000 29.762 0.071 0.000 1.385 156 H HN 0.303 nan 8.280 nan 0.000 0.504 157 A N 1.105 123.795 122.820 -0.216 0.000 2.024 157 A HA -0.153 4.167 4.320 0.001 0.000 0.220 157 A C 2.413 179.882 177.584 -0.192 0.000 1.164 157 A CA 1.463 53.359 52.037 -0.234 0.000 0.643 157 A CB -0.648 18.310 19.000 -0.069 0.000 0.806 157 A HN 0.443 nan 8.150 nan 0.000 0.451 158 L N -0.507 120.628 121.223 -0.147 0.000 2.209 158 L HA 0.017 4.357 4.340 0.001 0.000 0.207 158 L C 2.399 179.212 176.870 -0.095 0.000 1.094 158 L CA 2.435 57.217 54.840 -0.097 0.000 0.790 158 L CB -0.175 41.844 42.059 -0.067 0.000 0.932 158 L HN 0.550 nan 8.230 nan 0.000 0.447 159 T N -5.458 109.011 114.554 -0.141 0.000 2.955 159 T HA 0.306 4.656 4.350 0.001 0.000 0.251 159 T C 1.822 176.437 174.700 -0.141 0.000 1.002 159 T CA 0.386 62.417 62.100 -0.114 0.000 0.970 159 T CB -0.218 68.556 68.868 -0.158 0.000 1.091 159 T HN 0.150 nan 8.240 nan 0.000 0.495 160 A N 1.933 124.625 122.820 -0.213 0.000 1.879 160 A HA -0.200 4.120 4.320 0.001 0.000 0.234 160 A C 1.030 178.565 177.584 -0.081 0.000 1.742 160 A CA 1.845 53.780 52.037 -0.169 0.000 0.775 160 A CB -0.629 18.209 19.000 -0.270 0.000 0.849 160 A HN 0.633 nan 8.150 nan 0.000 0.487 161 Q N -2.966 116.792 119.800 -0.071 0.000 2.507 161 Q HA 0.442 4.783 4.340 0.001 0.000 0.242 161 Q C -0.165 175.814 176.000 -0.035 0.000 0.911 161 Q CA 0.470 56.249 55.803 -0.039 0.000 1.019 161 Q CB 1.215 29.940 28.738 -0.023 0.000 1.523 161 Q HN 1.510 nan 8.270 nan 0.000 0.459 162 G N 0.468 109.253 108.800 -0.025 0.000 1.894 162 G HA2 -0.149 3.811 3.960 0.001 0.000 0.076 162 G HA3 -0.149 3.811 3.960 0.001 0.000 0.076 162 G C -0.862 174.036 174.900 -0.003 0.000 0.954 162 G CA 0.074 45.162 45.100 -0.020 0.000 1.214 162 G HN 0.751 nan 8.290 nan 0.000 0.409 163 T N 0.621 115.180 114.554 0.008 0.000 2.713 163 T HA 0.001 4.351 4.350 0.001 0.000 0.482 163 T C -0.014 174.712 174.700 0.044 0.000 0.789 163 T CA 1.256 63.374 62.100 0.031 0.000 2.526 163 T CB -1.359 67.523 68.868 0.023 0.000 1.658 163 T HN 1.335 nan 8.240 nan 0.000 0.523 164 S N 1.709 117.458 115.700 0.081 0.000 2.489 164 S HA 0.367 4.837 4.470 0.001 0.000 0.291 164 S C 0.303 175.020 174.600 0.196 0.000 1.151 164 S CA -0.875 57.397 58.200 0.119 0.000 1.082 164 S CB 1.670 64.957 63.200 0.145 0.000 1.019 164 S HN 0.657 nan 8.310 nan 0.000 0.492 165 E N 1.881 122.191 120.200 0.183 0.000 2.324 165 E HA 0.203 4.553 4.350 0.001 0.000 0.271 165 E C -0.898 175.942 176.600 0.400 0.000 1.028 165 E CA -0.408 56.152 56.400 0.267 0.000 0.890 165 E CB 0.486 30.322 29.700 0.226 0.000 1.004 165 E HN 0.332 nan 8.360 nan 0.000 0.431 166 L N 4.984 126.417 121.223 0.350 0.000 2.295 166 L HA 0.425 4.766 4.340 0.001 0.000 0.285 166 L C -0.750 176.234 176.870 0.189 0.000 1.035 166 L CA -0.109 54.870 54.840 0.232 0.000 0.806 166 L CB 1.212 43.287 42.059 0.027 0.000 1.214 166 L HN 0.485 nan 8.230 nan 0.000 0.426 167 R N 2.544 123.020 120.500 -0.039 0.000 2.750 167 R HA 0.706 5.047 4.340 0.001 0.000 0.281 167 R C -1.393 174.754 176.300 -0.254 0.000 0.972 167 R CA -0.490 55.441 56.100 -0.281 0.000 0.912 167 R CB 1.912 31.660 30.300 -0.921 0.000 1.187 167 R HN 0.746 nan 8.270 nan 0.000 0.464 168 T N 2.594 117.024 114.554 -0.207 0.000 2.847 168 T HA 0.288 4.638 4.350 0.001 0.000 0.291 168 T C -1.240 173.272 174.700 -0.313 0.000 0.998 168 T CA -0.749 61.186 62.100 -0.273 0.000 0.967 168 T CB 1.197 69.892 68.868 -0.288 0.000 0.954 168 T HN 0.426 nan 8.240 nan 0.000 0.441 169 D N 3.153 123.354 120.400 -0.330 0.000 2.168 169 D HA 0.529 5.170 4.640 0.001 0.000 0.246 169 D C -0.566 175.434 176.300 -0.500 0.000 1.050 169 D CA -0.338 53.462 54.000 -0.334 0.000 0.857 169 D CB 2.017 42.623 40.800 -0.323 0.000 1.169 169 D HN 0.341 nan 8.370 nan 0.000 0.453 170 L N 1.735 122.597 121.223 -0.601 0.000 2.436 170 L HA 0.508 4.848 4.340 0.001 0.000 0.268 170 L C -0.817 175.684 176.870 -0.616 0.000 0.974 170 L CA -0.952 53.413 54.840 -0.792 0.000 0.826 170 L CB 2.414 43.692 42.059 -1.301 0.000 1.291 170 L HN -0.001 nan 8.230 nan 0.000 0.406 171 V N 0.987 120.634 119.914 -0.445 0.000 2.638 171 V HA 0.370 4.491 4.120 0.001 0.000 0.306 171 V C -0.721 175.350 176.094 -0.040 0.000 1.052 171 V CA -0.748 61.311 62.300 -0.401 0.000 0.885 171 V CB 2.190 33.557 31.823 -0.760 0.000 0.999 171 V HN 0.836 nan 8.190 nan 0.000 0.424 172 D N 2.351 122.741 120.400 -0.016 0.000 2.506 172 D HA 0.267 4.907 4.640 0.001 0.000 0.272 172 D C 0.464 176.740 176.300 -0.039 0.000 1.214 172 D CA -0.717 53.317 54.000 0.057 0.000 1.067 172 D CB 0.773 41.554 40.800 -0.032 0.000 1.117 172 D HN 0.286 nan 8.370 nan 0.000 0.578 173 F N -0.947 119.091 119.950 0.145 0.000 2.802 173 F HA 0.126 4.654 4.527 0.000 0.000 0.300 173 F C 1.411 177.249 175.800 0.063 0.000 1.168 173 F CA 0.307 58.359 58.000 0.087 0.000 1.433 173 F CB 0.077 39.122 39.000 0.074 0.000 1.115 173 F HN 0.326 nan 8.300 nan 0.000 0.582 174 E N -0.477 119.823 120.200 0.167 0.000 2.558 174 E HA 0.066 4.416 4.350 0.001 0.000 0.205 174 E C -0.710 175.934 176.600 0.073 0.000 1.006 174 E CA -0.096 56.370 56.400 0.109 0.000 0.961 174 E CB 0.021 29.774 29.700 0.089 0.000 1.044 174 E HN 0.207 nan 8.360 nan 0.000 0.465 175 D N 1.844 122.268 120.400 0.040 0.000 2.705 175 D HA -0.147 4.494 4.640 0.001 0.000 0.240 175 D C -0.932 175.458 176.300 0.149 0.000 1.137 175 D CA 0.462 54.500 54.000 0.062 0.000 0.677 175 D CB -0.768 40.113 40.800 0.136 0.000 1.049 175 D HN 0.175 nan 8.370 nan 0.000 0.427 176 N N 0.780 119.515 118.700 0.058 0.000 2.419 176 N HA 0.297 5.038 4.740 0.001 0.000 0.277 176 N C -0.661 174.880 175.510 0.051 0.000 1.006 176 N CA -0.210 52.905 53.050 0.108 0.000 0.923 176 N CB 0.745 39.252 38.487 0.034 0.000 1.140 176 N HN 0.206 nan 8.380 nan 0.000 0.488 177 Y N 1.012 121.245 120.300 -0.112 0.000 2.326 177 Y HA 0.271 4.822 4.550 0.000 0.000 0.337 177 Y C 0.686 176.487 175.900 -0.165 0.000 1.023 177 Y CA -0.489 57.473 58.100 -0.230 0.000 1.143 177 Y CB 1.373 39.618 38.460 -0.359 0.000 1.183 177 Y HN 0.206 nan 8.280 nan 0.000 0.485 178 Q N 3.778 123.503 119.800 -0.125 0.000 2.413 178 Q HA 0.634 4.975 4.340 0.001 0.000 0.276 178 Q C -1.679 174.382 176.000 0.102 0.000 1.099 178 Q CA -1.075 54.753 55.803 0.041 0.000 0.814 178 Q CB 2.930 31.657 28.738 -0.019 0.000 1.379 178 Q HN 0.569 nan 8.270 nan 0.000 0.436 179 F N -1.521 118.294 119.950 -0.224 0.000 2.680 179 F HA 0.754 5.281 4.527 0.001 0.000 0.315 179 F C -1.698 173.964 175.800 -0.229 0.000 1.099 179 F CA -1.856 55.959 58.000 -0.307 0.000 1.033 179 F CB -0.007 38.813 39.000 -0.299 0.000 1.285 179 F HN 0.533 nan 8.300 nan 0.000 0.457 180 A N 2.883 125.611 122.820 -0.153 0.000 2.306 180 A HA 0.824 5.144 4.320 0.001 0.000 0.330 180 A C -0.769 176.714 177.584 -0.168 0.000 1.146 180 A CA -0.822 51.184 52.037 -0.051 0.000 0.827 180 A CB 1.548 20.683 19.000 0.224 0.000 1.178 180 A HN 0.903 nan 8.150 nan 0.000 0.490 181 K N 0.949 121.134 120.400 -0.359 0.000 2.422 181 K HA 0.626 4.947 4.320 0.001 0.000 0.251 181 K C -2.109 174.152 176.600 -0.565 0.000 0.933 181 K CA -0.444 55.641 56.287 -0.338 0.000 0.798 181 K CB 1.424 33.749 32.500 -0.292 0.000 1.238 181 K HN 0.690 nan 8.250 nan 0.000 0.428 182 Y N 1.022 121.346 120.300 0.039 0.000 2.499 182 Y HA 0.328 4.878 4.550 0.001 0.000 0.347 182 Y C 1.064 177.020 175.900 0.095 0.000 0.987 182 Y CA -0.878 57.280 58.100 0.098 0.000 1.044 182 Y CB 1.975 40.546 38.460 0.185 0.000 1.245 182 Y HN 0.653 nan 8.280 nan 0.000 0.461 183 R N 0.678 121.314 120.500 0.228 0.000 2.148 183 R HA 0.057 4.397 4.340 0.001 0.000 0.223 183 R C -0.023 176.380 176.300 0.171 0.000 1.088 183 R CA 1.114 57.304 56.100 0.150 0.000 0.985 183 R CB 0.226 30.588 30.300 0.104 0.000 0.880 183 R HN 0.512 nan 8.270 nan 0.000 0.451 184 S N -1.298 114.534 115.700 0.220 0.000 2.541 184 S HA 0.522 4.992 4.470 0.001 0.000 0.271 184 S C -1.805 172.955 174.600 0.266 0.000 1.133 184 S CA -0.862 57.453 58.200 0.192 0.000 0.876 184 S CB 1.378 64.649 63.200 0.118 0.000 1.105 184 S HN 0.156 nan 8.310 nan 0.000 0.470 185 F N 3.590 123.561 119.950 0.035 0.000 2.622 185 F HA 0.694 5.221 4.527 0.001 0.000 0.318 185 F C -1.475 174.296 175.800 -0.048 0.000 1.135 185 F CA -0.349 57.639 58.000 -0.021 0.000 1.015 185 F CB 1.338 40.348 39.000 0.017 0.000 1.275 185 F HN 0.905 nan 8.300 nan 0.000 0.457 186 K N 4.747 124.630 120.400 -0.862 0.000 2.568 186 K HA 0.735 5.056 4.320 0.001 0.000 0.273 186 K C -2.099 174.054 176.600 -0.745 0.000 0.951 186 K CA -1.081 54.736 56.287 -0.782 0.000 0.854 186 K CB 2.203 34.524 32.500 -0.297 0.000 1.424 186 K HN 0.714 nan 8.250 nan 0.000 0.427 187 V N -0.852 118.780 119.914 -0.471 0.000 2.555 187 V HA 0.874 4.995 4.120 0.001 0.000 0.302 187 V C 0.188 176.340 176.094 0.096 0.000 1.038 187 V CA -0.386 61.837 62.300 -0.128 0.000 0.887 187 V CB 1.020 32.862 31.823 0.030 0.000 0.991 187 V HN 1.067 nan 8.190 nan 0.000 0.434 188 A N 4.005 126.858 122.820 0.054 0.000 2.267 188 A HA 0.566 4.887 4.320 0.001 0.000 0.271 188 A C 0.336 177.707 177.584 -0.355 0.000 1.131 188 A CA 0.287 52.272 52.037 -0.087 0.000 0.818 188 A CB -0.061 18.896 19.000 -0.071 0.000 1.118 188 A HN 1.275 nan 8.150 nan 0.000 0.501 189 D N -1.315 118.653 120.400 -0.720 0.000 2.393 189 D HA 0.149 4.789 4.640 0.001 0.000 0.246 189 D C 0.931 176.862 176.300 -0.615 0.000 1.275 189 D CA 0.217 53.832 54.000 -0.642 0.000 0.979 189 D CB 0.312 40.815 40.800 -0.494 0.000 1.101 189 D HN 0.669 nan 8.370 nan 0.000 0.505 190 E N -0.086 119.698 120.200 -0.693 0.000 2.048 190 E HA -0.247 4.103 4.350 0.001 0.000 0.202 190 E C 0.510 176.904 176.600 -0.343 0.000 1.021 190 E CA 1.236 57.156 56.400 -0.801 0.000 0.825 190 E CB -0.371 29.221 29.700 -0.179 0.000 0.756 190 E HN 0.579 nan 8.360 nan 0.000 0.454 191 A N 0.712 123.419 122.820 -0.189 0.000 2.505 191 A HA 0.027 4.347 4.320 0.001 0.000 0.271 191 A C -0.092 177.413 177.584 -0.133 0.000 1.112 191 A CA 0.922 52.890 52.037 -0.116 0.000 0.781 191 A CB -0.322 18.634 19.000 -0.073 0.000 1.059 191 A HN 0.528 nan 8.150 nan 0.000 0.508 192 E N 1.039 121.187 120.200 -0.086 0.000 4.413 192 E HA -0.155 4.195 4.350 0.001 0.000 0.372 192 E C 0.364 176.961 176.600 -0.006 0.000 0.631 192 E CA 0.454 56.824 56.400 -0.050 0.000 1.524 192 E CB -1.056 28.601 29.700 -0.071 0.000 1.839 192 E HN 1.149 nan 8.360 nan 0.000 0.346 193 K N -0.844 119.556 120.400 0.001 0.000 3.130 193 K HA -0.304 4.017 4.320 0.001 0.000 0.282 193 K C -0.751 176.064 176.600 0.359 0.000 1.145 193 K CA 2.093 58.513 56.287 0.221 0.000 0.831 193 K CB -2.742 29.903 32.500 0.241 0.000 1.226 193 K HN 0.469 nan 8.250 nan 0.000 0.478 194 Y N -0.992 119.449 120.300 0.235 0.000 3.396 194 Y HA -0.281 4.270 4.550 0.001 0.000 0.214 194 Y C 0.705 176.781 175.900 0.294 0.000 1.203 194 Y CA 0.976 59.176 58.100 0.167 0.000 1.401 194 Y CB -2.516 35.987 38.460 0.073 0.000 1.409 194 Y HN 0.547 nan 8.280 nan 0.000 0.594 195 N N 0.858 119.742 118.700 0.307 0.000 2.219 195 N HA -0.015 4.725 4.740 0.001 0.000 0.263 195 N C 0.055 175.616 175.510 0.084 0.000 1.269 195 N CA 0.037 53.231 53.050 0.240 0.000 0.831 195 N CB 0.341 38.894 38.487 0.110 0.000 1.059 195 N HN 0.349 nan 8.380 nan 0.000 0.475 196 L N 5.305 126.443 121.223 -0.140 0.000 2.313 196 L HA 0.235 4.575 4.340 0.001 0.000 0.282 196 L C -0.894 175.790 176.870 -0.309 0.000 1.092 196 L CA -0.272 54.224 54.840 -0.574 0.000 0.831 196 L CB 0.910 42.168 42.059 -1.334 0.000 1.159 196 L HN 0.194 nan 8.230 nan 0.000 0.442 197 V N 6.497 126.234 119.914 -0.294 0.000 2.313 197 V HA 0.447 4.568 4.120 0.001 0.000 0.278 197 V C -0.298 175.714 176.094 -0.136 0.000 1.017 197 V CA -0.601 61.600 62.300 -0.166 0.000 0.823 197 V CB 0.975 32.724 31.823 -0.123 0.000 1.010 197 V HN 0.657 nan 8.190 nan 0.000 0.443 198 L N 4.481 125.666 121.223 -0.064 0.000 2.341 198 L HA 0.949 5.289 4.340 0.001 0.000 0.278 198 L C 0.595 177.512 176.870 0.078 0.000 1.005 198 L CA 0.330 55.175 54.840 0.009 0.000 0.818 198 L CB 1.737 43.769 42.059 -0.044 0.000 1.259 198 L HN 0.690 nan 8.230 nan 0.000 0.418 199 G N 2.519 111.403 108.800 0.140 0.000 0.000 199 G HA2 0.595 4.556 3.960 0.001 0.000 0.000 199 G HA3 0.595 4.556 3.960 0.001 0.000 0.000 199 G C -0.719 174.336 174.900 0.259 0.000 0.000 199 G CA -0.397 44.802 45.100 0.164 0.000 0.000 199 G HN 0.982 nan 8.290 nan 0.000 0.000 200 A N -0.562 122.391 122.820 0.221 0.000 2.567 200 A HA 0.329 4.649 4.320 0.001 0.000 0.240 200 A C 0.053 177.835 177.584 0.331 0.000 1.053 200 A CA -0.247 51.943 52.037 0.255 0.000 0.755 200 A CB -0.342 18.752 19.000 0.156 0.000 0.978 200 A HN 0.864 nan 8.150 nan 0.000 0.507 201 F N 3.472 123.572 119.950 0.250 0.000 2.608 201 F HA 0.223 4.751 4.527 0.001 0.000 0.380 201 F C 0.952 176.710 175.800 -0.070 0.000 1.083 201 F CA 0.528 58.522 58.000 -0.010 0.000 1.266 201 F CB 0.644 39.663 39.000 0.031 0.000 1.076 201 F HN 0.244 nan 8.300 nan 0.000 0.574 202 V N 3.992 123.350 119.914 -0.927 0.000 2.788 202 V HA 0.148 4.268 4.120 0.001 0.000 0.241 202 V C -0.133 175.474 176.094 -0.811 0.000 1.083 202 V CA 1.239 63.163 62.300 -0.625 0.000 1.103 202 V CB -0.376 31.223 31.823 -0.373 0.000 0.800 202 V HN 0.890 nan 8.190 nan 0.000 0.476 203 E N -1.287 118.118 120.200 -1.325 0.000 2.393 203 E HA 0.491 4.842 4.350 0.001 0.000 0.278 203 E C -0.613 175.616 176.600 -0.618 0.000 1.171 203 E CA -0.360 55.580 56.400 -0.767 0.000 0.904 203 E CB 1.169 30.630 29.700 -0.397 0.000 1.309 203 E HN 0.447 nan 8.360 nan 0.000 0.423 204 G N 0.317 109.024 108.800 -0.155 0.000 2.404 204 G HA2 0.180 4.140 3.960 0.001 0.000 0.230 204 G HA3 0.180 4.140 3.960 0.001 0.000 0.230 204 G C 0.198 175.169 174.900 0.118 0.000 1.516 204 G CA -0.097 44.984 45.100 -0.032 0.000 1.026 204 G HN 0.984 nan 8.290 nan 0.000 0.660 205 S N 0.281 116.011 115.700 0.050 0.000 2.493 205 S HA 0.102 4.573 4.470 0.001 0.000 0.243 205 S C 2.264 176.933 174.600 0.116 0.000 0.991 205 S CA 1.729 59.985 58.200 0.093 0.000 0.957 205 S CB 0.236 63.497 63.200 0.101 0.000 0.756 205 S HN 1.899 nan 8.310 nan 0.000 0.521 206 A N 1.210 124.099 122.820 0.115 0.000 2.169 206 A HA 0.555 4.876 4.320 0.001 0.000 0.212 206 A C 1.399 179.180 177.584 0.329 0.000 1.153 206 A CA 0.444 52.550 52.037 0.114 0.000 0.756 206 A CB -1.074 17.795 19.000 -0.218 0.000 0.813 206 A HN 1.571 nan 8.150 nan 0.000 0.471 207 G N -0.471 108.498 108.800 0.282 0.000 2.814 207 G HA2 -0.090 3.870 3.960 0.001 0.000 0.677 207 G HA3 -0.090 3.870 3.960 0.001 0.000 0.677 207 G C -0.758 174.204 174.900 0.102 0.000 1.429 207 G CA -0.066 45.120 45.100 0.143 0.000 0.868 207 G HN 0.445 nan 8.290 nan 0.000 0.553 208 D N -0.155 119.967 120.400 -0.464 0.000 2.339 208 D HA 0.555 5.195 4.640 0.001 0.000 0.241 208 D C 0.783 176.805 176.300 -0.462 0.000 1.183 208 D CA 0.186 53.866 54.000 -0.533 0.000 0.859 208 D CB 0.569 40.790 40.800 -0.965 0.000 1.067 208 D HN 0.352 nan 8.370 nan 0.000 0.484 209 S N 3.566 118.955 115.700 -0.518 0.000 2.809 209 S HA 0.220 4.690 4.470 0.001 0.000 0.248 209 S C 1.098 175.393 174.600 -0.508 0.000 1.071 209 S CA -0.412 57.251 58.200 -0.894 0.000 1.059 209 S CB 0.298 62.503 63.200 -1.658 0.000 0.923 209 S HN 0.547 nan 8.310 nan 0.000 0.516 210 L N -0.408 120.752 121.223 -0.104 0.000 2.854 210 L HA 0.135 4.475 4.340 0.001 0.000 0.249 210 L C 2.018 178.954 176.870 0.110 0.000 1.091 210 L CA 0.417 55.304 54.840 0.078 0.000 0.935 210 L CB -0.235 41.783 42.059 -0.068 0.000 1.367 210 L HN 0.179 nan 8.230 nan 0.000 0.524 211 T N 0.433 115.084 114.554 0.161 0.000 2.759 211 T HA -0.141 4.209 4.350 0.001 0.000 0.269 211 T C 1.578 176.509 174.700 0.385 0.000 1.042 211 T CA 1.607 63.874 62.100 0.278 0.000 1.140 211 T CB -0.276 68.820 68.868 0.380 0.000 0.864 211 T HN 0.192 nan 8.240 nan 0.000 0.455 212 F N 0.139 120.094 119.950 0.009 0.000 2.451 212 F HA -0.064 4.464 4.527 0.001 0.000 0.299 212 F C 2.239 177.962 175.800 -0.130 0.000 1.101 212 F CA 0.378 58.338 58.000 -0.066 0.000 1.436 212 F CB -0.134 38.798 39.000 -0.113 0.000 1.074 212 F HN 0.305 nan 8.300 nan 0.000 0.553 213 H N -0.363 118.857 119.070 0.250 0.000 2.529 213 H HA 0.063 4.620 4.556 0.001 0.000 0.277 213 H C 0.353 175.714 175.328 0.054 0.000 1.004 213 H CA -0.143 56.014 56.048 0.181 0.000 1.167 213 H CB -0.385 29.509 29.762 0.219 0.000 1.445 213 H HN 0.280 nan 8.280 nan 0.000 0.554 214 N N 1.893 120.664 118.700 0.118 0.000 2.454 214 N HA -0.133 4.608 4.740 0.001 0.000 0.254 214 N C 0.006 175.534 175.510 0.030 0.000 1.228 214 N CA 0.156 53.224 53.050 0.030 0.000 0.900 214 N CB 0.378 38.893 38.487 0.047 0.000 1.089 214 N HN 0.153 nan 8.380 nan 0.000 0.449 215 N N 1.546 120.239 118.700 -0.010 0.000 2.746 215 N HA -0.196 4.544 4.740 0.001 0.000 0.250 215 N C -1.796 173.757 175.510 0.072 0.000 1.055 215 N CA 0.986 54.047 53.050 0.019 0.000 0.699 215 N CB -0.937 37.565 38.487 0.025 0.000 0.919 215 N HN 0.656 nan 8.380 nan 0.000 0.548 216 Q N -0.390 119.474 119.800 0.106 0.000 2.345 216 Q HA 0.472 4.812 4.340 0.001 0.000 0.275 216 Q C -0.671 175.552 176.000 0.372 0.000 1.063 216 Q CA -0.869 55.069 55.803 0.224 0.000 0.819 216 Q CB 1.635 30.546 28.738 0.289 0.000 1.356 216 Q HN 0.260 nan 8.270 nan 0.000 0.418 217 S N 1.116 117.031 115.700 0.357 0.000 2.585 217 S HA 0.245 4.715 4.470 0.001 0.000 0.273 217 S C -0.502 174.405 174.600 0.512 0.000 1.339 217 S CA -0.413 58.041 58.200 0.424 0.000 1.028 217 S CB 0.262 63.636 63.200 0.290 0.000 0.906 217 S HN 0.397 nan 8.310 nan 0.000 0.528 218 F N 2.764 122.901 119.950 0.313 0.000 2.429 218 F HA 0.414 4.941 4.527 0.001 0.000 0.348 218 F C 0.608 176.508 175.800 0.167 0.000 1.109 218 F CA -0.219 57.709 58.000 -0.121 0.000 1.232 218 F CB 0.538 39.373 39.000 -0.275 0.000 1.157 218 F HN 0.566 nan 8.300 nan 0.000 0.564 219 S N 2.898 118.267 115.700 -0.551 0.000 2.548 219 S HA 0.818 5.289 4.470 0.001 0.000 0.286 219 S C -0.465 173.909 174.600 -0.377 0.000 1.098 219 S CA -0.337 57.778 58.200 -0.141 0.000 0.930 219 S CB 1.648 64.904 63.200 0.093 0.000 1.070 219 S HN 0.817 nan 8.310 nan 0.000 0.480 220 T N -1.253 113.284 114.554 -0.029 0.000 2.768 220 T HA 0.501 4.852 4.350 0.001 0.000 0.268 220 T C 1.049 175.746 174.700 -0.006 0.000 0.969 220 T CA -0.720 61.332 62.100 -0.081 0.000 1.008 220 T CB 0.893 69.804 68.868 0.071 0.000 1.371 220 T HN 0.775 nan 8.240 nan 0.000 0.587 221 K N 0.258 120.614 120.400 -0.074 0.000 2.217 221 K HA -0.058 4.262 4.320 0.001 0.000 0.202 221 K C 0.715 177.293 176.600 -0.036 0.000 1.051 221 K CA 1.517 57.753 56.287 -0.085 0.000 0.952 221 K CB -0.338 31.974 32.500 -0.313 0.000 0.736 221 K HN 0.666 nan 8.250 nan 0.000 0.453 222 D N 0.324 120.718 120.400 -0.010 0.000 2.368 222 D HA -0.003 4.637 4.640 0.001 0.000 0.218 222 D C -0.123 176.172 176.300 -0.008 0.000 1.112 222 D CA -0.062 53.938 54.000 -0.000 0.000 0.834 222 D CB 0.329 41.138 40.800 0.014 0.000 0.953 222 D HN 0.065 nan 8.370 nan 0.000 0.505 223 Q N 1.292 121.101 119.800 0.014 0.000 3.429 223 Q HA 0.126 4.466 4.340 0.001 0.000 0.237 223 Q C -1.363 174.635 176.000 -0.003 0.000 0.932 223 Q CA -0.373 55.397 55.803 -0.055 0.000 0.731 223 Q CB 1.370 30.031 28.738 -0.129 0.000 1.383 223 Q HN 0.096 nan 8.270 nan 0.000 0.446 224 D N 1.459 121.853 120.400 -0.010 0.000 2.346 224 D HA 0.084 4.725 4.640 0.001 0.000 0.260 224 D C 0.151 176.470 176.300 0.032 0.000 1.252 224 D CA 0.411 54.426 54.000 0.025 0.000 0.895 224 D CB 0.500 41.309 40.800 0.014 0.000 1.097 224 D HN 0.129 nan 8.370 nan 0.000 0.489 225 N N 3.048 121.796 118.700 0.081 0.000 2.240 225 N HA 0.067 4.808 4.740 0.001 0.000 0.240 225 N C -0.614 174.983 175.510 0.145 0.000 1.277 225 N CA -0.310 52.798 53.050 0.097 0.000 0.873 225 N CB 0.475 39.033 38.487 0.120 0.000 1.222 225 N HN 0.542 nan 8.380 nan 0.000 0.507 226 D N -0.447 120.047 120.400 0.157 0.000 2.403 226 D HA 0.171 4.812 4.640 0.001 0.000 0.278 226 D C 1.151 177.535 176.300 0.140 0.000 1.230 226 D CA -0.348 53.770 54.000 0.196 0.000 1.062 226 D CB 0.654 41.595 40.800 0.234 0.000 1.119 226 D HN -0.106 nan 8.370 nan 0.000 0.557 227 L N -1.508 119.798 121.223 0.139 0.000 2.858 227 L HA 0.238 4.579 4.340 0.001 0.000 0.251 227 L C 0.813 177.731 176.870 0.081 0.000 1.149 227 L CA -0.358 54.541 54.840 0.098 0.000 0.955 227 L CB -0.456 41.658 42.059 0.092 0.000 1.289 227 L HN 0.419 nan 8.230 nan 0.000 0.542 228 N N 0.413 119.169 118.700 0.092 0.000 2.525 228 N HA -0.045 4.695 4.740 0.001 0.000 0.271 228 N C 1.198 176.737 175.510 0.047 0.000 1.194 228 N CA 0.177 53.271 53.050 0.072 0.000 0.964 228 N CB 1.805 40.346 38.487 0.089 0.000 1.126 228 N HN -0.134 nan 8.380 nan 0.000 0.452 229 T N 1.264 115.837 114.554 0.032 0.000 2.881 229 T HA 0.003 4.354 4.350 0.001 0.000 0.270 229 T C 0.887 175.593 174.700 0.010 0.000 1.068 229 T CA 1.424 63.535 62.100 0.018 0.000 1.131 229 T CB -0.322 68.553 68.868 0.010 0.000 0.871 229 T HN 0.630 nan 8.240 nan 0.000 0.479 230 G N 0.479 109.283 108.800 0.006 0.000 2.702 230 G HA2 0.432 4.392 3.960 0.001 0.000 0.254 230 G HA3 0.432 4.392 3.960 0.001 0.000 0.254 230 G C -0.808 174.088 174.900 -0.006 0.000 1.380 230 G CA -0.699 44.395 45.100 -0.011 0.000 1.042 230 G HN 0.338 nan 8.290 nan 0.000 0.557 231 N N -0.741 117.941 118.700 -0.030 0.000 2.501 231 N HA 0.176 4.916 4.740 0.001 0.000 0.245 231 N C 1.092 176.549 175.510 -0.089 0.000 0.974 231 N CA -0.643 52.389 53.050 -0.030 0.000 0.941 231 N CB 0.847 39.324 38.487 -0.016 0.000 1.122 231 N HN 0.277 nan 8.380 nan 0.000 0.507 232 c N 2.107 120.640 118.600 -0.113 0.000 2.422 232 c HA -0.056 4.514 4.570 0.001 0.000 0.279 232 c C 2.541 176.367 174.090 -0.441 0.000 1.305 232 c CA 0.995 57.204 56.329 -0.201 0.000 1.757 232 c CB -1.374 40.941 42.510 -0.325 0.000 1.962 232 c HN 0.837 nan 8.230 nan 0.000 0.499 233 A N 0.484 123.064 122.820 -0.399 0.000 1.902 233 A HA -0.089 4.231 4.320 0.001 0.000 0.217 233 A C 2.279 179.931 177.584 0.113 0.000 1.181 233 A CA 2.220 54.225 52.037 -0.054 0.000 0.623 233 A CB -0.578 18.509 19.000 0.144 0.000 0.818 233 A HN 0.396 nan 8.150 nan 0.000 0.443 234 V N -0.598 119.347 119.914 0.052 0.000 2.446 234 V HA -0.197 3.923 4.120 0.001 0.000 0.244 234 V C 2.557 178.587 176.094 -0.106 0.000 1.039 234 V CA 1.872 64.224 62.300 0.087 0.000 1.045 234 V CB -0.628 31.233 31.823 0.063 0.000 0.681 234 V HN 0.542 nan 8.190 nan 0.000 0.459 235 M N -0.920 118.531 119.600 -0.248 0.000 2.213 235 M HA -0.085 4.396 4.480 0.001 0.000 0.263 235 M C 1.302 177.171 176.300 -0.719 0.000 1.062 235 M CA 2.093 57.074 55.300 -0.532 0.000 1.105 235 M CB -0.096 32.063 32.600 -0.736 0.000 1.385 235 M HN 0.353 nan 8.290 nan 0.000 0.417 236 F N -0.492 119.395 119.950 -0.105 0.000 2.688 236 F HA 0.233 4.761 4.527 0.001 0.000 0.310 236 F C 0.136 175.892 175.800 -0.073 0.000 1.098 236 F CA -0.503 57.455 58.000 -0.069 0.000 1.228 236 F CB -0.088 38.908 39.000 -0.005 0.000 1.042 236 F HN 0.062 nan 8.300 nan 0.000 0.557 237 Q N 0.631 120.437 119.800 0.010 0.000 2.453 237 Q HA -0.105 4.236 4.340 0.001 0.000 0.350 237 Q C 0.343 176.438 176.000 0.158 0.000 1.447 237 Q CA 0.591 56.323 55.803 -0.118 0.000 0.968 237 Q CB -1.770 26.767 28.738 -0.336 0.000 1.175 237 Q HN 0.666 nan 8.270 nan 0.000 0.354 238 G N -1.007 108.027 108.800 0.391 0.000 2.510 238 G HA2 0.812 4.773 3.960 0.001 0.000 0.277 238 G HA3 0.812 4.773 3.960 0.001 0.000 0.277 238 G C -1.921 173.136 174.900 0.263 0.000 1.223 238 G CA -0.116 45.208 45.100 0.373 0.000 0.887 238 G HN 0.774 nan 8.290 nan 0.000 0.485 239 A N -1.128 121.699 122.820 0.012 0.000 2.520 239 A HA 0.846 5.166 4.320 0.001 0.000 0.298 239 A C -1.384 175.801 177.584 -0.665 0.000 1.051 239 A CA -0.307 51.427 52.037 -0.504 0.000 0.690 239 A CB 1.364 19.663 19.000 -1.168 0.000 1.281 239 A HN 1.504 nan 8.150 nan 0.000 0.402 240 W N 1.596 121.935 121.300 -1.601 0.000 2.900 240 W HA 0.260 4.921 4.660 0.001 0.000 0.382 240 W C -1.388 174.414 176.519 -1.195 0.000 1.108 240 W CA -0.631 55.875 57.345 -1.399 0.000 1.132 240 W CB 0.652 29.252 29.460 -1.434 0.000 1.474 240 W HN 0.740 nan 8.180 nan 0.000 0.566 241 W N 3.844 124.706 121.300 -0.730 0.000 2.136 241 W HA 0.153 4.813 4.660 0.001 0.000 0.436 241 W C -0.495 176.109 176.519 0.143 0.000 0.624 241 W CA -0.310 56.893 57.345 -0.237 0.000 2.276 241 W CB -1.114 28.228 29.460 -0.197 0.000 1.277 241 W HN 0.029 nan 8.180 nan 0.000 0.595 242 Y N 1.412 121.941 120.300 0.381 0.000 2.702 242 Y HA -0.092 4.458 4.550 0.001 0.000 0.336 242 Y C 1.121 177.244 175.900 0.372 0.000 1.235 242 Y CA 0.931 59.303 58.100 0.454 0.000 1.492 242 Y CB 0.428 39.062 38.460 0.290 0.000 1.308 242 Y HN 0.008 nan 8.280 nan 0.000 0.589 243 K N 0.516 121.214 120.400 0.497 0.000 3.791 243 K HA 0.269 4.589 4.320 0.001 0.000 0.307 243 K C 0.880 177.603 176.600 0.205 0.000 1.022 243 K CA -0.256 56.204 56.287 0.288 0.000 1.527 243 K CB -0.219 32.405 32.500 0.207 0.000 3.340 243 K HN 0.455 nan 8.250 nan 0.000 1.013 244 N N 0.665 119.445 118.700 0.134 0.000 2.760 244 N HA -0.094 4.647 4.740 0.001 0.000 0.200 244 N C -0.216 175.366 175.510 0.120 0.000 1.306 244 N CA 1.020 54.129 53.050 0.098 0.000 0.957 244 N CB -0.456 38.065 38.487 0.056 0.000 1.041 244 N HN 0.328 nan 8.380 nan 0.000 0.448 245 c N -2.324 116.399 118.600 0.205 0.000 0.169 245 c HA -0.157 4.413 4.570 0.001 0.000 0.017 245 c C -0.440 173.899 174.090 0.415 0.000 0.171 245 c CA -0.364 56.119 56.329 0.257 0.000 0.499 245 c CB -1.135 41.444 42.510 0.116 0.000 3.212 245 c HN 0.684 nan 8.230 nan 0.000 1.118 246 H N -0.046 119.117 119.070 0.154 0.000 2.980 246 H HA 0.592 5.149 4.556 0.001 0.000 0.367 246 H C 0.017 175.452 175.328 0.179 0.000 1.206 246 H CA 0.353 56.616 56.048 0.359 0.000 1.126 246 H CB 1.609 31.611 29.762 0.401 0.000 1.838 246 H HN 0.854 nan 8.280 nan 0.000 0.552 247 T N -0.721 114.159 114.554 0.545 0.000 3.003 247 T HA 0.236 4.587 4.350 0.001 0.000 0.261 247 T C 0.144 174.990 174.700 0.244 0.000 1.003 247 T CA 0.352 62.630 62.100 0.297 0.000 0.917 247 T CB -0.227 68.657 68.868 0.027 0.000 1.084 247 T HN 0.689 nan 8.240 nan 0.000 0.522 248 S N 0.596 116.505 115.700 0.349 0.000 2.556 248 S HA 0.693 5.163 4.470 0.001 0.000 0.271 248 S C -1.126 173.041 174.600 -0.722 0.000 1.135 248 S CA -0.862 57.283 58.200 -0.091 0.000 0.858 248 S CB 1.789 64.860 63.200 -0.214 0.000 1.114 248 S HN 0.072 nan 8.310 nan 0.000 0.468 249 N N 0.649 118.831 118.700 -0.863 0.000 2.636 249 N HA 0.296 5.037 4.740 0.001 0.000 0.287 249 N C -0.059 174.959 175.510 -0.819 0.000 1.817 249 N CA -0.257 52.109 53.050 -1.139 0.000 0.842 249 N CB 0.047 37.968 38.487 -0.943 0.000 1.353 249 N HN 0.471 nan 8.380 nan 0.000 0.500 250 L N 0.149 120.722 121.223 -1.082 0.000 2.191 250 L HA 0.115 4.455 4.340 0.001 0.000 0.212 250 L C 1.088 177.803 176.870 -0.259 0.000 1.103 250 L CA 1.145 55.711 54.840 -0.456 0.000 0.769 250 L CB -0.419 41.537 42.059 -0.172 0.000 0.908 250 L HN 0.336 nan 8.230 nan 0.000 0.438 251 N N -0.105 118.476 118.700 -0.199 0.000 2.322 251 N HA 0.099 4.839 4.740 0.001 0.000 0.216 251 N C 0.830 176.383 175.510 0.072 0.000 1.144 251 N CA 0.344 53.446 53.050 0.086 0.000 0.830 251 N CB 0.068 38.781 38.487 0.377 0.000 1.034 251 N HN 0.251 nan 8.380 nan 0.000 0.484 252 G N -0.187 108.562 108.800 -0.085 0.000 2.535 252 G HA2 0.253 4.214 3.960 0.001 0.000 0.282 252 G HA3 0.253 4.214 3.960 0.001 0.000 0.282 252 G C 0.112 175.016 174.900 0.006 0.000 1.350 252 G CA -0.581 44.501 45.100 -0.031 0.000 1.039 252 G HN 0.138 nan 8.290 nan 0.000 0.509 253 R N -1.121 119.370 120.500 -0.016 0.000 2.491 253 R HA 0.028 4.369 4.340 0.001 0.000 0.283 253 R C -0.794 175.499 176.300 -0.011 0.000 1.072 253 R CA -0.199 55.901 56.100 0.001 0.000 1.048 253 R CB 0.620 30.880 30.300 -0.067 0.000 0.983 253 R HN 0.523 nan 8.270 nan 0.000 0.450 254 Y N 4.115 124.393 120.300 -0.037 0.000 2.518 254 Y HA 0.004 4.554 4.550 0.001 0.000 0.337 254 Y C 0.736 176.608 175.900 -0.047 0.000 1.261 254 Y CA 0.216 58.303 58.100 -0.021 0.000 1.856 254 Y CB -0.144 38.330 38.460 0.024 0.000 1.798 254 Y HN 0.526 nan 8.280 nan 0.000 0.440 255 L N 3.372 124.505 121.223 -0.150 0.000 2.612 255 L HA 0.151 4.491 4.340 0.001 0.000 0.230 255 L C 0.545 177.310 176.870 -0.175 0.000 1.140 255 L CA 0.040 54.770 54.840 -0.184 0.000 0.896 255 L CB -0.281 41.507 42.059 -0.452 0.000 1.065 255 L HN 0.484 nan 8.230 nan 0.000 0.447 256 R N 0.869 121.242 120.500 -0.211 0.000 2.994 256 R HA -0.145 4.195 4.340 0.001 0.000 0.267 256 R C 0.760 176.635 176.300 -0.709 0.000 0.914 256 R CA 0.325 56.209 56.100 -0.359 0.000 0.668 256 R CB -1.725 28.459 30.300 -0.194 0.000 1.524 256 R HN 0.625 nan 8.270 nan 0.000 0.478 257 G N -0.163 108.169 108.800 -0.779 0.000 2.498 257 G HA2 -0.351 3.609 3.960 0.001 0.000 0.245 257 G HA3 -0.351 3.609 3.960 0.001 0.000 0.245 257 G C -0.070 174.313 174.900 -0.861 0.000 1.204 257 G CA -0.193 44.232 45.100 -1.125 0.000 0.933 257 G HN 0.460 nan 8.290 nan 0.000 0.574 258 T N 1.870 116.093 114.554 -0.551 0.000 2.940 258 T HA 0.519 4.869 4.350 0.001 0.000 0.309 258 T C 0.204 174.819 174.700 -0.141 0.000 1.056 258 T CA 1.599 63.550 62.100 -0.249 0.000 1.137 258 T CB 0.319 69.138 68.868 -0.081 0.000 0.976 258 T HN 1.309 nan 8.240 nan 0.000 0.547 259 H N -1.531 117.480 119.070 -0.098 0.000 3.038 259 H HA 0.588 5.144 4.556 0.001 0.000 0.362 259 H C 0.818 176.151 175.328 0.010 0.000 1.167 259 H CA -0.883 55.130 56.048 -0.059 0.000 1.197 259 H CB 0.847 30.564 29.762 -0.076 0.000 1.840 259 H HN 0.496 nan 8.280 nan 0.000 0.540 260 G N 1.102 109.976 108.800 0.124 0.000 2.430 260 G HA2 -0.071 3.889 3.960 0.001 0.000 0.216 260 G HA3 -0.071 3.889 3.960 0.001 0.000 0.216 260 G C 0.380 175.391 174.900 0.184 0.000 1.146 260 G CA 0.337 45.502 45.100 0.107 0.000 0.793 260 G HN 0.899 nan 8.290 nan 0.000 0.537 261 S N -0.146 115.694 115.700 0.234 0.000 2.549 261 S HA 0.296 4.766 4.470 0.001 0.000 0.286 261 S C -0.378 174.464 174.600 0.402 0.000 1.314 261 S CA -0.732 57.617 58.200 0.247 0.000 1.062 261 S CB 0.739 64.020 63.200 0.135 0.000 0.865 261 S HN 0.146 nan 8.310 nan 0.000 0.498 262 F N 3.695 123.757 119.950 0.187 0.000 2.420 262 F HA 0.509 5.036 4.527 0.001 0.000 0.352 262 F C 1.125 177.130 175.800 0.342 0.000 1.108 262 F CA -0.139 57.997 58.000 0.227 0.000 1.162 262 F CB 0.238 39.327 39.000 0.149 0.000 1.118 262 F HN 1.161 nan 8.300 nan 0.000 0.510 263 A N 3.950 126.579 122.820 -0.318 0.000 2.869 263 A HA -0.367 3.953 4.320 0.001 0.000 0.272 263 A C 1.326 179.032 177.584 0.203 0.000 1.332 263 A CA 1.591 53.459 52.037 -0.283 0.000 0.939 263 A CB -2.549 15.721 19.000 -1.217 0.000 1.018 263 A HN 0.924 nan 8.150 nan 0.000 0.696 264 N N 0.187 119.031 118.700 0.241 0.000 2.314 264 N HA 0.311 5.051 4.740 0.001 0.000 0.200 264 N C 0.642 176.135 175.510 -0.028 0.000 1.135 264 N CA 1.017 54.171 53.050 0.173 0.000 0.835 264 N CB -0.372 38.155 38.487 0.066 0.000 0.989 264 N HN 0.813 nan 8.380 nan 0.000 0.478 265 G N 0.143 108.907 108.800 -0.061 0.000 2.753 265 G HA2 0.552 4.512 3.960 0.001 0.000 0.285 265 G HA3 0.552 4.512 3.960 0.001 0.000 0.285 265 G C -0.360 174.499 174.900 -0.069 0.000 1.344 265 G CA -0.954 44.058 45.100 -0.147 0.000 1.050 265 G HN 0.189 nan 8.290 nan 0.000 0.532 266 I N 2.259 122.788 120.570 -0.069 0.000 2.472 266 I HA 0.061 4.231 4.170 0.001 0.000 0.305 266 I C -0.398 175.794 176.117 0.125 0.000 1.196 266 I CA -0.145 61.129 61.300 -0.043 0.000 1.613 266 I CB -0.775 37.181 38.000 -0.074 0.000 1.501 266 I HN 0.109 nan 8.210 nan 0.000 0.754 267 N N 5.334 124.090 118.700 0.094 0.000 2.361 267 N HA 0.335 5.075 4.740 0.001 0.000 0.302 267 N C -1.265 174.422 175.510 0.294 0.000 1.074 267 N CA -0.520 52.670 53.050 0.233 0.000 0.850 267 N CB 2.480 41.104 38.487 0.228 0.000 1.228 267 N HN 0.512 nan 8.380 nan 0.000 0.491 268 W N 3.804 125.202 121.300 0.163 0.000 2.517 268 W HA 0.137 4.797 4.660 0.001 0.000 0.301 268 W C 0.828 177.356 176.519 0.014 0.000 1.002 268 W CA -0.722 56.681 57.345 0.097 0.000 1.415 268 W CB 0.867 30.394 29.460 0.111 0.000 1.275 268 W HN 0.717 nan 8.180 nan 0.000 0.413 269 K N 0.953 121.207 120.400 -0.244 0.000 2.074 269 K HA -0.246 4.074 4.320 0.001 0.000 0.209 269 K C 1.663 178.104 176.600 -0.264 0.000 1.048 269 K CA 2.621 58.654 56.287 -0.423 0.000 0.926 269 K CB -0.512 31.590 32.500 -0.664 0.000 0.713 269 K HN 0.199 nan 8.250 nan 0.000 0.444 270 S N 0.021 115.584 115.700 -0.229 0.000 2.428 270 S HA 0.028 4.498 4.470 0.001 0.000 0.230 270 S C 2.117 176.798 174.600 0.134 0.000 1.014 270 S CA 0.432 58.589 58.200 -0.071 0.000 0.957 270 S CB -0.535 62.603 63.200 -0.103 0.000 0.784 270 S HN 0.538 nan 8.310 nan 0.000 0.499 271 G N 1.511 110.542 108.800 0.385 0.000 2.518 271 G HA2 0.146 4.106 3.960 0.001 0.000 0.213 271 G HA3 0.146 4.106 3.960 0.001 0.000 0.213 271 G C 1.332 176.328 174.900 0.161 0.000 1.226 271 G CA 0.235 45.555 45.100 0.367 0.000 0.822 271 G HN 0.521 nan 8.290 nan 0.000 0.546 272 K N -0.807 119.673 120.400 0.133 0.000 2.517 272 K HA 0.393 4.714 4.320 0.001 0.000 0.210 272 K C 0.652 177.208 176.600 -0.074 0.000 1.166 272 K CA 0.361 56.597 56.287 -0.086 0.000 1.030 272 K CB 1.891 34.157 32.500 -0.391 0.000 0.974 272 K HN 0.585 nan 8.250 nan 0.000 0.585 273 G N 0.846 109.595 108.800 -0.085 0.000 2.627 273 G HA2 -0.290 3.670 3.960 0.001 0.000 0.214 273 G HA3 -0.290 3.670 3.960 0.001 0.000 0.214 273 G C -0.354 174.419 174.900 -0.212 0.000 1.331 273 G CA -0.503 44.440 45.100 -0.263 0.000 0.891 273 G HN 0.121 nan 8.290 nan 0.000 0.539 274 Y N 1.149 121.414 120.300 -0.058 0.000 2.470 274 Y HA 0.328 4.879 4.550 0.001 0.000 0.284 274 Y C 2.086 177.874 175.900 -0.186 0.000 1.188 274 Y CA 0.174 58.159 58.100 -0.192 0.000 1.269 274 Y CB 0.301 38.435 38.460 -0.542 0.000 1.094 274 Y HN 0.403 nan 8.280 nan 0.000 0.518 275 N N -1.109 117.535 118.700 -0.094 0.000 2.194 275 N HA 0.015 4.756 4.740 0.001 0.000 0.231 275 N C -1.221 173.952 175.510 -0.562 0.000 1.247 275 N CA 0.118 52.909 53.050 -0.433 0.000 0.884 275 N CB 0.804 39.199 38.487 -0.155 0.000 1.146 275 N HN 0.234 nan 8.380 nan 0.000 0.516 276 Y N 1.076 121.154 120.300 -0.370 0.000 2.346 276 Y HA 0.300 4.850 4.550 0.001 0.000 0.332 276 Y C -0.658 175.207 175.900 -0.058 0.000 0.985 276 Y CA -0.751 57.213 58.100 -0.227 0.000 1.112 276 Y CB 1.432 39.738 38.460 -0.256 0.000 1.170 276 Y HN -0.197 nan 8.280 nan 0.000 0.447 277 S N 5.969 121.535 115.700 -0.222 0.000 2.438 277 S HA 0.404 4.874 4.470 0.001 0.000 0.293 277 S C -0.940 173.561 174.600 -0.164 0.000 1.141 277 S CA -0.316 57.821 58.200 -0.105 0.000 1.080 277 S CB 0.058 63.163 63.200 -0.157 0.000 0.978 277 S HN 0.594 nan 8.310 nan 0.000 0.479 278 Y N 3.475 123.782 120.300 0.012 0.000 2.426 278 Y HA 0.177 4.727 4.550 0.001 0.000 0.344 278 Y C 1.678 177.418 175.900 -0.267 0.000 1.256 278 Y CA 0.290 58.400 58.100 0.016 0.000 1.451 278 Y CB 0.655 39.079 38.460 -0.060 0.000 1.342 278 Y HN 0.726 nan 8.280 nan 0.000 0.600 279 K N 0.406 120.613 120.400 -0.322 0.000 2.067 279 K HA 0.102 4.423 4.320 0.001 0.000 0.203 279 K C -0.462 175.996 176.600 -0.237 0.000 1.048 279 K CA 0.776 56.642 56.287 -0.702 0.000 0.954 279 K CB 0.164 31.868 32.500 -1.327 0.000 0.737 279 K HN 0.410 nan 8.250 nan 0.000 0.444 280 V N 0.522 120.301 119.914 -0.224 0.000 2.715 280 V HA 0.366 4.486 4.120 0.001 0.000 0.310 280 V C -0.720 175.231 176.094 -0.239 0.000 1.054 280 V CA -0.850 61.332 62.300 -0.196 0.000 0.928 280 V CB 1.564 33.226 31.823 -0.269 0.000 1.007 280 V HN 0.236 nan 8.190 nan 0.000 0.437 281 S N 3.200 118.764 115.700 -0.227 0.000 2.603 281 S HA 0.580 5.050 4.470 0.001 0.000 0.274 281 S C -1.349 173.087 174.600 -0.274 0.000 1.168 281 S CA -0.634 57.392 58.200 -0.289 0.000 0.963 281 S CB 1.474 64.528 63.200 -0.242 0.000 1.078 281 S HN 0.816 nan 8.310 nan 0.000 0.477 282 E N 3.763 123.775 120.200 -0.314 0.000 2.263 282 E HA 0.416 4.766 4.350 0.001 0.000 0.268 282 E C -1.149 175.219 176.600 -0.386 0.000 0.884 282 E CA -0.528 55.672 56.400 -0.334 0.000 0.766 282 E CB 2.174 31.702 29.700 -0.287 0.000 1.196 282 E HN 0.640 nan 8.360 nan 0.000 0.416 283 M N 3.596 122.878 119.600 -0.530 0.000 2.227 283 M HA 0.405 4.886 4.480 0.001 0.000 0.335 283 M C -0.444 175.331 176.300 -0.874 0.000 1.053 283 M CA -0.506 54.367 55.300 -0.712 0.000 0.973 283 M CB 1.303 33.348 32.600 -0.925 0.000 1.623 283 M HN 0.343 nan 8.290 nan 0.000 0.434 284 K N 1.696 121.854 120.400 -0.403 0.000 2.509 284 K HA 0.880 5.200 4.320 0.001 0.000 0.266 284 K C -1.380 175.390 176.600 0.284 0.000 0.987 284 K CA -1.009 55.257 56.287 -0.035 0.000 0.868 284 K CB 2.325 34.795 32.500 -0.050 0.000 1.421 284 K HN 0.542 nan 8.250 nan 0.000 0.444 285 V N -1.877 118.326 119.914 0.482 0.000 2.925 285 V HA 0.790 4.910 4.120 0.001 0.000 0.311 285 V C -1.219 175.091 176.094 0.361 0.000 1.104 285 V CA -1.029 61.573 62.300 0.503 0.000 0.954 285 V CB 1.674 33.716 31.823 0.365 0.000 1.022 285 V HN 1.053 nan 8.190 nan 0.000 0.427 286 R N 1.843 122.406 120.500 0.106 0.000 2.626 286 R HA 0.718 5.058 4.340 0.001 0.000 0.274 286 R C -3.290 172.913 176.300 -0.162 0.000 1.031 286 R CA -1.864 54.093 56.100 -0.238 0.000 0.898 286 R CB 1.901 31.714 30.300 -0.811 0.000 1.222 286 R HN 0.466 nan 8.270 nan 0.000 0.455 287 P HA -0.101 nan 4.420 nan 0.000 0.259 287 P C -0.185 177.055 177.300 -0.099 0.000 1.163 287 P CA 0.632 63.683 63.100 -0.082 0.000 0.760 287 P CB 0.520 32.168 31.700 -0.085 0.000 0.762 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 288 A CB 0.000 19.007 19.000 0.012 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486