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 2j1g_1_C DATA FIRST_RESID 73 DATA SEQUENCE CLTGPRTcKD LLDRGHFLSG WHTIYLPDCR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFKVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNC AVMFQGAWWY KNCHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA 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 73 C HA 0.000 nan 4.460 nan 0.000 0.325 73 C C 0.000 174.812 174.990 -0.297 0.000 1.270 73 C CA 0.000 58.631 59.018 -0.645 0.000 1.963 73 C CB 0.000 27.523 27.740 -0.363 0.000 2.134 74 L N 2.051 123.166 121.223 -0.181 0.000 2.261 74 L HA -0.052 4.290 4.340 0.003 0.000 0.216 74 L C 2.191 179.001 176.870 -0.099 0.000 1.114 74 L CA 2.402 57.178 54.840 -0.107 0.000 0.777 74 L CB -0.177 41.836 42.059 -0.077 0.000 0.910 74 L HN 0.861 nan 8.230 nan 0.000 0.440 75 T N -4.866 109.612 114.554 -0.127 0.000 3.040 75 T HA 0.241 4.593 4.350 0.003 0.000 0.266 75 T C 0.744 175.382 174.700 -0.102 0.000 1.005 75 T CA 0.095 62.138 62.100 -0.095 0.000 0.906 75 T CB 0.294 69.116 68.868 -0.076 0.000 1.082 75 T HN 0.149 nan 8.240 nan 0.000 0.531 76 G N 2.560 111.259 108.800 -0.167 0.000 2.502 76 G HA2 0.615 4.577 3.960 0.003 0.000 0.305 76 G HA3 0.615 4.577 3.960 0.003 0.000 0.305 76 G C -2.772 172.119 174.900 -0.014 0.000 1.190 76 G CA -1.827 43.193 45.100 -0.133 0.000 0.933 76 G HN 0.160 nan 8.290 nan 0.000 0.503 77 P HA 0.199 nan 4.420 nan 0.000 0.271 77 P C -0.113 177.244 177.300 0.094 0.000 1.220 77 P CA -0.275 62.848 63.100 0.039 0.000 0.768 77 P CB 1.414 33.107 31.700 -0.012 0.000 0.848 78 R N 0.950 121.468 120.500 0.031 0.000 2.335 78 R HA 0.180 4.522 4.340 0.003 0.000 0.210 78 R C 0.949 177.242 176.300 -0.010 0.000 0.892 78 R CA 0.463 56.585 56.100 0.037 0.000 1.048 78 R CB -0.307 30.004 30.300 0.018 0.000 1.067 78 R HN 0.605 nan 8.270 nan 0.000 0.524 79 T N -4.813 109.713 114.554 -0.046 0.000 2.843 79 T HA 0.199 4.551 4.350 0.003 0.000 0.302 79 T C 1.030 175.657 174.700 -0.121 0.000 1.232 79 T CA -0.747 61.308 62.100 -0.075 0.000 1.009 79 T CB 1.547 70.365 68.868 -0.083 0.000 1.254 79 T HN -0.036 nan 8.240 nan 0.000 0.504 80 c N 0.672 119.191 118.600 -0.136 0.000 2.422 80 c HA 0.026 4.598 4.570 0.003 0.000 0.279 80 c C 2.672 176.635 174.090 -0.213 0.000 1.305 80 c CA 1.112 57.325 56.329 -0.194 0.000 1.757 80 c CB -1.174 41.244 42.510 -0.155 0.000 1.962 80 c HN 1.056 nan 8.230 nan 0.000 0.499 81 K N 1.583 121.868 120.400 -0.193 0.000 2.057 81 K HA -0.120 4.202 4.320 0.003 0.000 0.207 81 K C 1.472 177.973 176.600 -0.165 0.000 1.049 81 K CA 1.755 57.922 56.287 -0.198 0.000 0.931 81 K CB -0.589 31.784 32.500 -0.212 0.000 0.714 81 K HN 0.374 nan 8.250 nan 0.000 0.440 82 D N 0.307 120.622 120.400 -0.142 0.000 2.104 82 D HA -0.168 4.473 4.640 0.003 0.000 0.194 82 D C 1.945 178.162 176.300 -0.139 0.000 0.994 82 D CA 1.314 55.244 54.000 -0.116 0.000 0.830 82 D CB -0.210 40.538 40.800 -0.088 0.000 0.959 82 D HN 0.191 nan 8.370 nan 0.000 0.452 83 L N 0.087 121.184 121.223 -0.210 0.000 2.012 83 L HA -0.197 4.145 4.340 0.003 0.000 0.210 83 L C 2.471 179.225 176.870 -0.193 0.000 1.073 83 L CA 0.575 55.232 54.840 -0.306 0.000 0.748 83 L CB -0.446 41.265 42.059 -0.580 0.000 0.891 83 L HN 0.083 nan 8.230 nan 0.000 0.431 84 L N 0.094 121.176 121.223 -0.234 0.000 2.013 84 L HA -0.272 4.070 4.340 0.003 0.000 0.212 84 L C 2.014 178.734 176.870 -0.250 0.000 1.073 84 L CA 1.963 56.649 54.840 -0.257 0.000 0.753 84 L CB -0.755 41.191 42.059 -0.189 0.000 0.890 84 L HN 0.246 nan 8.230 nan 0.000 0.432 85 D N -0.502 119.805 120.400 -0.155 0.000 2.263 85 D HA -0.148 4.494 4.640 0.003 0.000 0.208 85 D C 1.850 178.094 176.300 -0.093 0.000 0.971 85 D CA 1.014 54.951 54.000 -0.104 0.000 0.867 85 D CB -0.120 40.634 40.800 -0.077 0.000 0.929 85 D HN 0.443 nan 8.370 nan 0.000 0.492 86 R N -0.592 119.860 120.500 -0.081 0.000 2.388 86 R HA 0.300 4.642 4.340 0.003 0.000 0.247 86 R C 0.934 177.168 176.300 -0.111 0.000 0.931 86 R CA 0.376 56.461 56.100 -0.026 0.000 1.082 86 R CB 0.606 30.949 30.300 0.072 0.000 1.135 86 R HN 0.075 nan 8.270 nan 0.000 0.525 87 G N 1.193 109.795 108.800 -0.330 0.000 2.130 87 G HA2 -0.243 3.719 3.960 0.003 0.000 0.216 87 G HA3 -0.243 3.719 3.960 0.003 0.000 0.216 87 G C -0.694 173.714 174.900 -0.821 0.000 0.999 87 G CA -0.416 44.298 45.100 -0.644 0.000 0.686 87 G HN 0.449 nan 8.290 nan 0.000 0.515 88 H N -0.434 118.253 119.070 -0.639 0.000 2.787 88 H HA 0.544 5.102 4.556 0.003 0.000 0.275 88 H C 0.664 175.739 175.328 -0.421 0.000 1.183 88 H CA -0.562 55.266 56.048 -0.366 0.000 1.290 88 H CB 0.205 29.818 29.762 -0.248 0.000 1.438 88 H HN 0.187 nan 8.280 nan 0.000 0.487 89 F N 1.114 121.104 119.950 0.066 0.000 2.746 89 F HA 0.125 4.654 4.527 0.003 0.000 0.297 89 F C 0.060 175.888 175.800 0.046 0.000 1.113 89 F CA -0.159 57.861 58.000 0.035 0.000 1.367 89 F CB 0.384 39.389 39.000 0.008 0.000 1.111 89 F HN 0.326 nan 8.300 nan 0.000 0.590 90 L N 0.163 121.520 121.223 0.224 0.000 2.312 90 L HA 0.319 4.661 4.340 0.003 0.000 0.281 90 L C 0.602 177.575 176.870 0.172 0.000 1.070 90 L CA -0.595 54.348 54.840 0.172 0.000 0.805 90 L CB 1.001 43.152 42.059 0.154 0.000 1.174 90 L HN -0.166 nan 8.230 nan 0.000 0.434 91 S N 1.337 117.105 115.700 0.113 0.000 2.579 91 S HA 0.734 5.206 4.470 0.003 0.000 0.275 91 S C 0.425 175.091 174.600 0.109 0.000 1.345 91 S CA 0.239 58.490 58.200 0.086 0.000 1.031 91 S CB 0.959 64.174 63.200 0.025 0.000 0.892 91 S HN 1.007 nan 8.310 nan 0.000 0.529 92 G N 0.614 109.461 108.800 0.077 0.000 2.343 92 G HA2 0.253 4.215 3.960 0.003 0.000 0.289 92 G HA3 0.253 4.215 3.960 0.003 0.000 0.289 92 G C -2.251 172.602 174.900 -0.080 0.000 1.295 92 G CA -1.156 43.943 45.100 -0.000 0.000 0.869 92 G HN 0.564 nan 8.290 nan 0.000 0.522 93 W N 0.834 122.081 121.300 -0.089 0.000 2.322 93 W HA 0.699 5.361 4.660 0.003 0.000 0.307 93 W C 0.214 176.591 176.519 -0.236 0.000 1.220 93 W CA 0.192 57.476 57.345 -0.101 0.000 1.210 93 W CB 0.933 30.308 29.460 -0.141 0.000 1.223 93 W HN 0.561 nan 8.180 nan 0.000 0.511 94 H N 0.209 119.317 119.070 0.063 0.000 2.821 94 H HA 0.448 5.006 4.556 0.003 0.000 0.373 94 H C -0.223 175.084 175.328 -0.036 0.000 1.165 94 H CA -0.954 55.085 56.048 -0.015 0.000 1.154 94 H CB 1.448 31.140 29.762 -0.116 0.000 1.765 94 H HN 0.081 nan 8.280 nan 0.000 0.549 95 T N 3.459 118.038 114.554 0.041 0.000 2.832 95 T HA 0.452 4.803 4.350 0.003 0.000 0.296 95 T C 0.410 175.037 174.700 -0.123 0.000 0.968 95 T CA -0.469 61.582 62.100 -0.081 0.000 1.107 95 T CB -0.139 68.642 68.868 -0.145 0.000 0.916 95 T HN 0.470 nan 8.240 nan 0.000 0.517 96 I N -0.610 119.845 120.570 -0.193 0.000 3.108 96 I HA 0.681 4.853 4.170 0.003 0.000 0.312 96 I C -1.514 174.400 176.117 -0.338 0.000 1.095 96 I CA -1.658 59.553 61.300 -0.150 0.000 1.000 96 I CB 1.856 39.818 38.000 -0.063 0.000 1.229 96 I HN 0.426 nan 8.210 nan 0.000 0.454 97 Y N 2.810 123.095 120.300 -0.026 0.000 2.334 97 Y HA 0.570 5.122 4.550 0.003 0.000 0.336 97 Y C 0.012 175.898 175.900 -0.023 0.000 0.960 97 Y CA -0.648 57.440 58.100 -0.020 0.000 1.164 97 Y CB 1.454 39.902 38.460 -0.020 0.000 1.155 97 Y HN 0.345 nan 8.280 nan 0.000 0.478 98 L N 5.396 126.658 121.223 0.065 0.000 2.476 98 L HA 0.105 4.447 4.340 0.003 0.000 0.264 98 L C -1.238 175.661 176.870 0.049 0.000 1.224 98 L CA -1.480 53.380 54.840 0.033 0.000 0.821 98 L CB 0.321 42.385 42.059 0.008 0.000 1.101 98 L HN 0.421 nan 8.230 nan 0.000 0.488 99 P HA -0.211 nan 4.420 nan 0.000 0.218 99 P C 0.471 177.784 177.300 0.022 0.000 1.150 99 P CA 1.431 64.537 63.100 0.010 0.000 0.841 99 P CB -0.029 31.662 31.700 -0.014 0.000 0.784 100 D N -3.010 117.408 120.400 0.030 0.000 2.328 100 D HA 0.025 4.667 4.640 0.003 0.000 0.221 100 D C 0.347 176.678 176.300 0.052 0.000 1.072 100 D CA -0.434 53.587 54.000 0.036 0.000 0.850 100 D CB -1.021 39.800 40.800 0.036 0.000 0.922 100 D HN 0.117 nan 8.370 nan 0.000 0.516 101 C N -0.448 118.899 119.300 0.079 0.000 5.277 101 C HA -0.173 4.289 4.460 0.003 0.000 0.225 101 C C 0.754 175.849 174.990 0.174 0.000 1.237 101 C CA -0.168 58.931 59.018 0.135 0.000 1.297 101 C CB -2.566 25.225 27.740 0.084 0.000 1.947 101 C HN 0.609 nan 8.230 nan 0.000 0.642 102 R N 2.433 122.989 120.500 0.092 0.000 2.421 102 R HA 0.302 4.644 4.340 0.003 0.000 0.305 102 R C -2.077 174.209 176.300 -0.023 0.000 1.039 102 R CA -0.452 55.675 56.100 0.045 0.000 1.003 102 R CB 0.666 30.979 30.300 0.022 0.000 0.959 102 R HN 0.343 nan 8.270 nan 0.000 0.427 103 P HA 0.090 nan 4.420 nan 0.000 0.275 103 P C -1.170 176.005 177.300 -0.209 0.000 1.227 103 P CA -0.139 62.748 63.100 -0.356 0.000 0.781 103 P CB 1.021 32.505 31.700 -0.359 0.000 0.906 104 L N 2.311 123.402 121.223 -0.220 0.000 2.505 104 L HA 0.288 4.630 4.340 0.003 0.000 0.266 104 L C -0.854 175.965 176.870 -0.084 0.000 0.954 104 L CA -0.355 54.417 54.840 -0.113 0.000 0.852 104 L CB 2.553 44.569 42.059 -0.072 0.000 1.282 104 L HN 0.267 nan 8.230 nan 0.000 0.403 105 T N 4.350 118.884 114.554 -0.033 0.000 2.729 105 T HA 0.451 4.803 4.350 0.003 0.000 0.296 105 T C 0.031 174.864 174.700 0.221 0.000 0.928 105 T CA -0.223 61.913 62.100 0.060 0.000 1.045 105 T CB 0.820 69.702 68.868 0.023 0.000 0.902 105 T HN 0.452 nan 8.240 nan 0.000 0.500 106 V N 2.259 122.290 119.914 0.194 0.000 3.001 106 V HA 0.766 4.888 4.120 0.003 0.000 0.314 106 V C -0.576 175.333 176.094 -0.310 0.000 1.099 106 V CA -1.510 60.817 62.300 0.045 0.000 0.989 106 V CB 1.798 33.601 31.823 -0.034 0.000 1.040 106 V HN 0.607 nan 8.190 nan 0.000 0.434 107 L N 3.505 124.139 121.223 -0.982 0.000 2.281 107 L HA 0.604 4.946 4.340 0.003 0.000 0.285 107 L C -0.111 176.499 176.870 -0.433 0.000 1.074 107 L CA 0.328 54.466 54.840 -1.169 0.000 0.817 107 L CB 0.039 41.198 42.059 -1.500 0.000 1.168 107 L HN 0.945 nan 8.230 nan 0.000 0.434 108 c N 3.910 122.359 118.600 -0.251 0.000 2.330 108 c HA 0.394 4.966 4.570 0.003 0.000 0.344 108 c C 0.040 174.083 174.090 -0.079 0.000 1.273 108 c CA -0.745 55.505 56.329 -0.132 0.000 1.879 108 c CB 0.650 43.050 42.510 -0.183 0.000 2.376 108 c HN 0.752 nan 8.230 nan 0.000 0.534 109 D N 3.361 123.757 120.400 -0.007 0.000 2.443 109 D HA 0.278 4.920 4.640 0.003 0.000 0.221 109 D C 0.494 176.847 176.300 0.088 0.000 1.097 109 D CA -0.343 53.678 54.000 0.035 0.000 0.865 109 D CB 0.685 41.511 40.800 0.043 0.000 1.034 109 D HN 0.324 nan 8.370 nan 0.000 0.511 110 M N 2.498 122.126 119.600 0.047 0.000 2.495 110 M HA 0.112 4.594 4.480 0.003 0.000 0.237 110 M C 0.773 177.122 176.300 0.081 0.000 1.131 110 M CA 0.240 55.571 55.300 0.051 0.000 1.032 110 M CB -0.166 32.461 32.600 0.045 0.000 1.513 110 M HN 0.394 nan 8.290 nan 0.000 0.488 111 D N 0.045 120.486 120.400 0.068 0.000 2.615 111 D HA 0.020 4.662 4.640 0.003 0.000 0.259 111 D C -0.016 176.306 176.300 0.036 0.000 0.999 111 D CA 0.641 54.664 54.000 0.038 0.000 0.938 111 D CB 0.581 41.376 40.800 -0.009 0.000 1.121 111 D HN 0.047 nan 8.370 nan 0.000 0.487 112 T N 1.420 115.987 114.554 0.022 0.000 2.867 112 T HA 0.071 4.423 4.350 0.003 0.000 0.297 112 T C -0.223 174.547 174.700 0.117 0.000 0.989 112 T CA 0.527 62.595 62.100 -0.054 0.000 1.159 112 T CB 0.595 69.321 68.868 -0.237 0.000 0.928 112 T HN 0.268 nan 8.240 nan 0.000 0.538 113 D N 1.971 122.386 120.400 0.025 0.000 2.697 113 D HA -0.205 4.437 4.640 0.003 0.000 0.235 113 D C 1.220 177.649 176.300 0.215 0.000 1.167 113 D CA 1.998 56.058 54.000 0.101 0.000 0.656 113 D CB -1.322 39.534 40.800 0.093 0.000 1.025 113 D HN 1.125 nan 8.370 nan 0.000 0.419 114 G N -1.251 107.617 108.800 0.113 0.000 2.241 114 G HA2 0.089 4.050 3.960 0.003 0.000 0.244 114 G HA3 0.089 4.050 3.960 0.003 0.000 0.244 114 G C 1.426 176.359 174.900 0.056 0.000 0.998 114 G CA 0.722 45.861 45.100 0.065 0.000 0.621 114 G HN 1.906 nan 8.290 nan 0.000 0.519 115 G N -1.193 107.692 108.800 0.141 0.000 2.795 115 G HA2 0.474 4.436 3.960 0.003 0.000 0.664 115 G HA3 0.474 4.436 3.960 0.003 0.000 0.664 115 G C 1.427 176.257 174.900 -0.117 0.000 1.381 115 G CA 1.164 46.327 45.100 0.105 0.000 0.853 115 G HN 2.584 nan 8.290 nan 0.000 0.545 116 G N -2.180 106.557 108.800 -0.106 0.000 2.131 116 G HA2 -0.096 3.866 3.960 0.003 0.000 0.223 116 G HA3 -0.096 3.866 3.960 0.003 0.000 0.223 116 G C 0.287 175.007 174.900 -0.300 0.000 0.990 116 G CA 0.810 45.767 45.100 -0.237 0.000 0.671 116 G HN 1.573 nan 8.290 nan 0.000 0.521 117 W N 0.787 122.037 121.300 -0.083 0.000 2.315 117 W HA 0.590 5.252 4.660 0.003 0.000 0.316 117 W C 0.660 177.129 176.519 -0.083 0.000 1.211 117 W CA -0.336 56.967 57.345 -0.070 0.000 1.201 117 W CB 0.989 30.404 29.460 -0.074 0.000 1.184 117 W HN 0.034 nan 8.180 nan 0.000 0.544 118 T N 3.227 117.879 114.554 0.165 0.000 2.728 118 T HA 0.274 4.626 4.350 0.003 0.000 0.296 118 T C -0.123 174.654 174.700 0.130 0.000 0.940 118 T CA -0.568 61.586 62.100 0.089 0.000 1.013 118 T CB 0.247 69.158 68.868 0.073 0.000 0.912 118 T HN 0.095 nan 8.240 nan 0.000 0.484 119 V N 6.056 125.993 119.914 0.039 0.000 2.432 119 V HA 0.208 4.330 4.120 0.003 0.000 0.271 119 V C 0.708 176.883 176.094 0.134 0.000 1.046 119 V CA -0.249 62.052 62.300 0.002 0.000 0.945 119 V CB -0.093 31.717 31.823 -0.021 0.000 0.992 119 V HN 0.961 nan 8.190 nan 0.000 0.471 120 F N 1.533 121.477 119.950 -0.011 0.000 2.720 120 F HA 0.460 4.989 4.527 0.003 0.000 0.301 120 F C 0.559 176.193 175.800 -0.277 0.000 1.103 120 F CA -0.066 57.885 58.000 -0.081 0.000 1.291 120 F CB 0.350 39.209 39.000 -0.235 0.000 1.086 120 F HN 0.433 nan 8.300 nan 0.000 0.592 121 Q N 1.951 121.384 119.800 -0.612 0.000 2.315 121 Q HA 0.455 4.797 4.340 0.003 0.000 0.273 121 Q C -1.643 174.020 176.000 -0.562 0.000 1.053 121 Q CA -0.633 54.913 55.803 -0.428 0.000 0.817 121 Q CB 2.811 31.563 28.738 0.025 0.000 1.326 121 Q HN 0.531 nan 8.270 nan 0.000 0.423 122 R N 2.962 123.089 120.500 -0.621 0.000 2.515 122 R HA 0.471 4.813 4.340 0.003 0.000 0.291 122 R C -1.310 174.885 176.300 -0.176 0.000 1.046 122 R CA -0.524 55.335 56.100 -0.402 0.000 0.914 122 R CB 1.101 31.148 30.300 -0.421 0.000 1.191 122 R HN 0.510 nan 8.270 nan 0.000 0.435 123 R N 3.384 123.812 120.500 -0.119 0.000 2.562 123 R HA 0.420 4.762 4.340 0.003 0.000 0.298 123 R C -0.382 175.947 176.300 0.049 0.000 0.961 123 R CA -0.655 55.417 56.100 -0.045 0.000 0.881 123 R CB 1.984 32.261 30.300 -0.038 0.000 1.159 123 R HN 0.483 nan 8.270 nan 0.000 0.450 124 V N 0.840 120.788 119.914 0.057 0.000 3.213 124 V HA 0.013 4.134 4.120 0.003 0.000 0.260 124 V C -0.538 175.556 176.094 0.000 0.000 1.663 124 V CA 1.077 63.414 62.300 0.062 0.000 1.026 124 V CB 0.598 32.442 31.823 0.034 0.000 0.874 124 V HN 0.881 nan 8.190 nan 0.000 0.410 125 D N -1.301 118.908 120.400 -0.318 0.000 2.475 125 D HA 0.238 4.880 4.640 0.003 0.000 0.306 125 D C 1.328 177.076 176.300 -0.921 0.000 1.304 125 D CA 0.841 54.561 54.000 -0.468 0.000 0.862 125 D CB 0.168 40.886 40.800 -0.137 0.000 1.306 125 D HN 0.877 nan 8.370 nan 0.000 0.494 126 G N 0.806 108.859 108.800 -1.245 0.000 2.148 126 G HA2 -0.353 3.609 3.960 0.003 0.000 0.254 126 G HA3 -0.353 3.609 3.960 0.003 0.000 0.254 126 G C 1.176 175.973 174.900 -0.173 0.000 0.981 126 G CA 1.060 45.742 45.100 -0.697 0.000 0.670 126 G HN 0.886 nan 8.290 nan 0.000 0.528 127 S N -1.820 113.816 115.700 -0.108 0.000 2.453 127 S HA 0.373 4.845 4.470 0.003 0.000 0.231 127 S C 0.903 175.558 174.600 0.092 0.000 1.005 127 S CA 0.976 59.181 58.200 0.007 0.000 0.949 127 S CB 0.551 63.761 63.200 0.017 0.000 0.774 127 S HN 0.885 nan 8.310 nan 0.000 0.510 128 V N 2.506 122.529 119.914 0.181 0.000 2.513 128 V HA 0.405 4.527 4.120 0.003 0.000 0.299 128 V C -0.611 175.709 176.094 0.377 0.000 1.035 128 V CA -0.993 61.472 62.300 0.275 0.000 0.889 128 V CB 1.684 33.724 31.823 0.361 0.000 0.988 128 V HN 0.251 nan 8.190 nan 0.000 0.440 129 D N 2.606 123.151 120.400 0.241 0.000 2.317 129 D HA 0.208 4.850 4.640 0.003 0.000 0.252 129 D C 0.086 176.520 176.300 0.223 0.000 1.174 129 D CA 0.063 54.204 54.000 0.234 0.000 0.866 129 D CB 0.869 41.729 40.800 0.100 0.000 1.127 129 D HN 0.356 nan 8.370 nan 0.000 0.467 130 F N 2.663 122.747 119.950 0.224 0.000 2.727 130 F HA 0.112 4.641 4.527 0.004 0.000 0.302 130 F C 0.424 176.401 175.800 0.295 0.000 1.097 130 F CA -0.397 57.790 58.000 0.311 0.000 1.330 130 F CB -0.127 39.122 39.000 0.415 0.000 1.084 130 F HN 0.404 nan 8.300 nan 0.000 0.578 131 Y N 3.155 123.573 120.300 0.198 0.000 2.667 131 Y HA 0.376 4.928 4.550 0.004 0.000 0.340 131 Y C 0.137 176.070 175.900 0.055 0.000 1.303 131 Y CA -0.912 57.276 58.100 0.148 0.000 1.769 131 Y CB -0.694 37.830 38.460 0.105 0.000 1.804 131 Y HN -0.172 nan 8.280 nan 0.000 0.451 132 R N 1.688 122.141 120.500 -0.078 0.000 2.892 132 R HA 0.286 4.627 4.340 0.003 0.000 0.265 132 R C -0.446 175.826 176.300 -0.047 0.000 1.025 132 R CA -0.870 55.092 56.100 -0.229 0.000 0.982 132 R CB 0.956 30.871 30.300 -0.642 0.000 1.185 132 R HN 0.567 nan 8.270 nan 0.000 0.484 133 D N -0.759 119.606 120.400 -0.058 0.000 2.411 133 D HA -0.036 4.606 4.640 0.003 0.000 0.251 133 D C 1.026 177.469 176.300 0.238 0.000 1.201 133 D CA -0.591 53.452 54.000 0.070 0.000 0.996 133 D CB 0.598 41.421 40.800 0.039 0.000 1.101 133 D HN 0.497 nan 8.370 nan 0.000 0.504 134 W N 0.517 121.886 121.300 0.115 0.000 2.318 134 W HA -0.285 4.376 4.660 0.002 0.000 0.313 134 W C 1.815 178.456 176.519 0.204 0.000 1.221 134 W CA 2.396 59.856 57.345 0.192 0.000 1.266 134 W CB -0.490 29.062 29.460 0.153 0.000 1.150 134 W HN 0.533 nan 8.180 nan 0.000 0.496 135 A N 0.300 123.299 122.820 0.298 0.000 1.940 135 A HA -0.215 4.107 4.320 0.003 0.000 0.219 135 A C 1.928 179.561 177.584 0.081 0.000 1.176 135 A CA 2.582 54.726 52.037 0.178 0.000 0.631 135 A CB -1.232 17.867 19.000 0.165 0.000 0.814 135 A HN 0.337 nan 8.150 nan 0.000 0.446 136 T N -1.753 112.833 114.554 0.053 0.000 2.812 136 T HA -0.084 4.268 4.350 0.003 0.000 0.264 136 T C 1.723 176.458 174.700 0.059 0.000 1.042 136 T CA 1.506 63.596 62.100 -0.016 0.000 1.140 136 T CB -0.392 68.347 68.868 -0.215 0.000 0.870 136 T HN 0.539 nan 8.240 nan 0.000 0.445 137 Y N 1.569 121.879 120.300 0.016 0.000 2.293 137 Y HA -0.028 4.524 4.550 0.002 0.000 0.291 137 Y C 2.518 178.374 175.900 -0.074 0.000 1.137 137 Y CA 1.090 59.208 58.100 0.030 0.000 1.202 137 Y CB -0.077 38.288 38.460 -0.158 0.000 0.990 137 Y HN 0.086 nan 8.280 nan 0.000 0.537 138 K N 0.756 121.094 120.400 -0.103 0.000 2.032 138 K HA -0.272 4.050 4.320 0.003 0.000 0.209 138 K C 2.015 178.603 176.600 -0.020 0.000 1.048 138 K CA 2.059 58.249 56.287 -0.162 0.000 0.927 138 K CB -0.185 32.270 32.500 -0.075 0.000 0.712 138 K HN 0.520 nan 8.250 nan 0.000 0.441 139 Q N -0.384 119.445 119.800 0.047 0.000 2.302 139 Q HA 0.126 4.468 4.340 0.003 0.000 0.202 139 Q C 0.378 176.422 176.000 0.073 0.000 0.936 139 Q CA 0.688 56.525 55.803 0.056 0.000 0.886 139 Q CB 0.429 29.201 28.738 0.058 0.000 0.986 139 Q HN 0.324 nan 8.270 nan 0.000 0.487 140 G N 1.029 109.921 108.800 0.152 0.000 2.629 140 G HA2 0.086 4.048 3.960 0.003 0.000 0.686 140 G HA3 0.086 4.048 3.960 0.003 0.000 0.686 140 G C -0.732 174.280 174.900 0.187 0.000 1.232 140 G CA -0.463 44.725 45.100 0.146 0.000 0.803 140 G HN 0.614 nan 8.290 nan 0.000 0.638 141 F N -1.277 118.674 119.950 0.002 0.000 2.741 141 F HA 0.902 5.432 4.527 0.003 0.000 0.311 141 F C 0.645 176.434 175.800 -0.018 0.000 1.149 141 F CA 0.117 58.072 58.000 -0.075 0.000 0.930 141 F CB 1.054 39.930 39.000 -0.206 0.000 1.312 141 F HN 2.524 nan 8.300 nan 0.000 0.450 142 G N 0.704 109.594 108.800 0.150 0.000 2.416 142 G HA2 0.408 4.370 3.960 0.003 0.000 0.203 142 G HA3 0.408 4.370 3.960 0.003 0.000 0.203 142 G C -1.323 173.621 174.900 0.073 0.000 1.227 142 G CA -0.360 44.813 45.100 0.122 0.000 1.041 142 G HN 1.765 nan 8.290 nan 0.000 0.546 143 S N -1.324 114.437 115.700 0.102 0.000 2.540 143 S HA 0.631 5.102 4.470 0.003 0.000 0.275 143 S C 1.137 175.691 174.600 -0.076 0.000 1.123 143 S CA 0.070 58.258 58.200 -0.020 0.000 0.907 143 S CB 1.709 64.920 63.200 0.019 0.000 1.081 143 S HN 0.769 nan 8.310 nan 0.000 0.476 144 R N 1.897 122.146 120.500 -0.417 0.000 2.193 144 R HA -0.010 4.332 4.340 0.003 0.000 0.229 144 R C 0.898 177.123 176.300 -0.125 0.000 1.110 144 R CA 0.977 56.624 56.100 -0.756 0.000 0.988 144 R CB -0.336 29.098 30.300 -1.444 0.000 0.871 144 R HN 0.467 nan 8.270 nan 0.000 0.458 145 L N -1.057 120.127 121.223 -0.065 0.000 2.492 145 L HA 0.098 4.440 4.340 0.003 0.000 0.223 145 L C 1.390 178.337 176.870 0.128 0.000 1.132 145 L CA 1.129 55.992 54.840 0.037 0.000 0.850 145 L CB -0.059 41.997 42.059 -0.006 0.000 0.966 145 L HN 0.260 nan 8.230 nan 0.000 0.454 146 G N -1.986 106.930 108.800 0.193 0.000 3.554 146 G HA2 0.186 4.148 3.960 0.003 0.000 0.168 146 G HA3 0.186 4.148 3.960 0.003 0.000 0.168 146 G C -0.689 174.415 174.900 0.340 0.000 1.271 146 G CA -0.438 44.795 45.100 0.221 0.000 1.339 146 G HN 0.114 nan 8.290 nan 0.000 0.731 147 E N 0.144 120.521 120.200 0.296 0.000 2.242 147 E HA 0.593 4.945 4.350 0.003 0.000 0.275 147 E C -1.169 175.696 176.600 0.441 0.000 1.002 147 E CA -0.462 56.138 56.400 0.333 0.000 0.841 147 E CB 1.875 31.776 29.700 0.336 0.000 1.109 147 E HN 0.455 nan 8.360 nan 0.000 0.394 148 F N -0.981 119.139 119.950 0.283 0.000 2.741 148 F HA 0.489 5.017 4.527 0.003 0.000 0.311 148 F C -2.011 173.828 175.800 0.065 0.000 1.149 148 F CA -1.255 56.764 58.000 0.032 0.000 0.930 148 F CB 1.142 40.187 39.000 0.074 0.000 1.312 148 F HN 0.514 nan 8.300 nan 0.000 0.450 149 W N 5.681 126.689 121.300 -0.487 0.000 2.600 149 W HA 0.390 5.051 4.660 0.002 0.000 0.325 149 W C -0.435 176.072 176.519 -0.020 0.000 1.034 149 W CA -0.901 56.251 57.345 -0.322 0.000 1.226 149 W CB 2.134 31.119 29.460 -0.791 0.000 1.379 149 W HN 0.870 nan 8.180 nan 0.000 0.466 150 L N 4.799 125.928 121.223 -0.157 0.000 2.201 150 L HA 0.102 4.444 4.340 0.003 0.000 0.212 150 L C 0.844 177.619 176.870 -0.159 0.000 1.105 150 L CA 1.999 56.824 54.840 -0.024 0.000 0.775 150 L CB -0.381 41.695 42.059 0.028 0.000 0.913 150 L HN 0.737 nan 8.230 nan 0.000 0.440 151 G N -0.785 107.797 108.800 -0.363 0.000 2.885 151 G HA2 -0.203 3.759 3.960 0.003 0.000 0.685 151 G HA3 -0.203 3.759 3.960 0.003 0.000 0.685 151 G C -0.104 174.680 174.900 -0.193 0.000 1.216 151 G CA -0.236 44.818 45.100 -0.076 0.000 0.790 151 G HN 0.077 nan 8.290 nan 0.000 0.631 152 N N 0.616 119.195 118.700 -0.203 0.000 2.166 152 N HA -0.073 4.669 4.740 0.003 0.000 0.186 152 N C 1.692 176.944 175.510 -0.431 0.000 1.019 152 N CA 1.493 54.163 53.050 -0.632 0.000 0.856 152 N CB -0.080 37.416 38.487 -1.651 0.000 0.993 152 N HN 0.637 nan 8.380 nan 0.000 0.426 153 D N 0.755 121.049 120.400 -0.176 0.000 2.123 153 D HA -0.087 4.555 4.640 0.003 0.000 0.196 153 D C 1.453 177.784 176.300 0.051 0.000 0.992 153 D CA 0.845 54.889 54.000 0.072 0.000 0.833 153 D CB -0.280 40.575 40.800 0.093 0.000 0.954 153 D HN 0.235 nan 8.370 nan 0.000 0.455 154 N N 0.265 118.943 118.700 -0.037 0.000 2.216 154 N HA -0.012 4.730 4.740 0.003 0.000 0.183 154 N C 2.084 177.543 175.510 -0.086 0.000 1.017 154 N CA 0.287 53.309 53.050 -0.047 0.000 0.861 154 N CB -0.048 38.403 38.487 -0.060 0.000 0.986 154 N HN 0.276 nan 8.380 nan 0.000 0.428 155 I N 0.601 121.069 120.570 -0.169 0.000 2.315 155 I HA -0.245 3.927 4.170 0.003 0.000 0.248 155 I C 2.458 178.495 176.117 -0.135 0.000 1.117 155 I CA 0.941 62.093 61.300 -0.247 0.000 1.404 155 I CB -0.373 37.345 38.000 -0.469 0.000 1.071 155 I HN 0.290 nan 8.210 nan 0.000 0.419 156 H N 1.653 120.651 119.070 -0.120 0.000 2.319 156 H HA -0.185 4.373 4.556 0.004 0.000 0.299 156 H C 2.219 177.526 175.328 -0.034 0.000 1.092 156 H CA 1.871 57.895 56.048 -0.039 0.000 1.302 156 H CB 0.223 30.035 29.762 0.083 0.000 1.373 156 H HN 0.329 nan 8.280 nan 0.000 0.497 157 A N 1.187 123.947 122.820 -0.099 0.000 1.972 157 A HA -0.093 4.229 4.320 0.003 0.000 0.219 157 A C 2.778 180.275 177.584 -0.145 0.000 1.169 157 A CA 1.151 53.108 52.037 -0.134 0.000 0.635 157 A CB -0.751 18.241 19.000 -0.013 0.000 0.810 157 A HN 0.452 nan 8.150 nan 0.000 0.446 158 L N -0.523 120.632 121.223 -0.113 0.000 2.156 158 L HA -0.090 4.252 4.340 0.003 0.000 0.208 158 L C 2.522 179.341 176.870 -0.085 0.000 1.095 158 L CA 1.688 56.482 54.840 -0.077 0.000 0.770 158 L CB -0.210 41.821 42.059 -0.046 0.000 0.914 158 L HN 0.652 nan 8.230 nan 0.000 0.439 159 T N -5.215 109.255 114.554 -0.139 0.000 3.010 159 T HA 0.259 4.611 4.350 0.003 0.000 0.257 159 T C 1.714 176.308 174.700 -0.176 0.000 1.020 159 T CA 0.386 62.413 62.100 -0.122 0.000 0.938 159 T CB 0.405 69.186 68.868 -0.147 0.000 1.049 159 T HN 0.142 nan 8.240 nan 0.000 0.522 160 A N 2.032 124.681 122.820 -0.285 0.000 1.978 160 A HA -0.089 4.233 4.320 0.003 0.000 0.220 160 A C 2.238 179.732 177.584 -0.150 0.000 1.170 160 A CA 1.037 52.882 52.037 -0.320 0.000 0.636 160 A CB -0.524 18.147 19.000 -0.549 0.000 0.810 160 A HN 0.414 nan 8.150 nan 0.000 0.448 161 Q N -1.131 118.602 119.800 -0.113 0.000 2.466 161 Q HA 0.168 4.509 4.340 0.003 0.000 0.210 161 Q C 1.360 177.333 176.000 -0.045 0.000 0.961 161 Q CA 0.820 56.585 55.803 -0.064 0.000 0.953 161 Q CB -0.359 28.348 28.738 -0.051 0.000 1.011 161 Q HN 0.991 nan 8.270 nan 0.000 0.516 162 G N 0.638 109.407 108.800 -0.052 0.000 2.268 162 G HA2 -0.278 3.683 3.960 0.003 0.000 0.240 162 G HA3 -0.278 3.683 3.960 0.003 0.000 0.240 162 G C 0.631 175.527 174.900 -0.007 0.000 1.010 162 G CA 0.552 45.633 45.100 -0.032 0.000 0.618 162 G HN 0.422 nan 8.290 nan 0.000 0.516 163 T N -0.304 114.251 114.554 0.000 0.000 3.532 163 T HA 0.643 4.995 4.350 0.003 0.000 0.241 163 T C 0.050 174.771 174.700 0.035 0.000 1.238 163 T CA 0.571 62.683 62.100 0.020 0.000 1.405 163 T CB 0.584 69.457 68.868 0.008 0.000 0.971 163 T HN 1.113 nan 8.240 nan 0.000 0.640 164 S N 0.808 116.551 115.700 0.072 0.000 2.475 164 S HA 0.551 5.023 4.470 0.003 0.000 0.298 164 S C -0.187 174.530 174.600 0.195 0.000 1.119 164 S CA -1.155 57.111 58.200 0.111 0.000 1.085 164 S CB 1.330 64.610 63.200 0.134 0.000 1.028 164 S HN 0.614 nan 8.310 nan 0.000 0.489 165 E N 1.071 121.385 120.200 0.189 0.000 2.374 165 E HA 0.438 4.790 4.350 0.003 0.000 0.260 165 E C -0.808 176.042 176.600 0.417 0.000 1.101 165 E CA -0.808 55.769 56.400 0.295 0.000 0.907 165 E CB 0.524 30.398 29.700 0.291 0.000 1.014 165 E HN 0.472 nan 8.360 nan 0.000 0.427 166 L N 1.300 122.760 121.223 0.395 0.000 2.346 166 L HA 0.445 4.787 4.340 0.003 0.000 0.276 166 L C -0.908 176.089 176.870 0.213 0.000 1.006 166 L CA -0.414 54.577 54.840 0.252 0.000 0.817 166 L CB 1.516 43.585 42.059 0.017 0.000 1.272 166 L HN 0.522 nan 8.230 nan 0.000 0.421 167 R N 2.480 122.949 120.500 -0.052 0.000 2.621 167 R HA 0.714 5.056 4.340 0.003 0.000 0.292 167 R C -1.349 174.803 176.300 -0.247 0.000 0.969 167 R CA -0.418 55.526 56.100 -0.260 0.000 0.887 167 R CB 1.840 31.596 30.300 -0.906 0.000 1.180 167 R HN 0.758 nan 8.270 nan 0.000 0.450 168 T N 3.020 117.477 114.554 -0.162 0.000 2.786 168 T HA 0.307 4.659 4.350 0.003 0.000 0.283 168 T C -1.243 173.279 174.700 -0.297 0.000 0.992 168 T CA -0.701 61.242 62.100 -0.262 0.000 0.954 168 T CB 1.137 69.809 68.868 -0.327 0.000 0.934 168 T HN 0.431 nan 8.240 nan 0.000 0.440 169 D N 3.208 123.439 120.400 -0.282 0.000 2.308 169 D HA 0.527 5.168 4.640 0.003 0.000 0.242 169 D C -0.552 175.599 176.300 -0.247 0.000 1.059 169 D CA -0.318 53.593 54.000 -0.147 0.000 0.830 169 D CB 2.033 42.812 40.800 -0.035 0.000 1.161 169 D HN 0.345 nan 8.370 nan 0.000 0.494 170 L N 1.422 122.456 121.223 -0.314 0.000 2.408 170 L HA 0.585 4.927 4.340 0.003 0.000 0.268 170 L C -0.717 176.013 176.870 -0.234 0.000 0.986 170 L CA -1.021 53.496 54.840 -0.538 0.000 0.820 170 L CB 2.422 43.770 42.059 -1.185 0.000 1.303 170 L HN -0.027 nan 8.230 nan 0.000 0.411 171 V N 0.851 120.709 119.914 -0.094 0.000 2.638 171 V HA 0.355 4.476 4.120 0.003 0.000 0.306 171 V C -0.689 175.515 176.094 0.184 0.000 1.052 171 V CA -0.771 61.573 62.300 0.072 0.000 0.885 171 V CB 2.063 33.901 31.823 0.024 0.000 0.999 171 V HN 0.847 nan 8.190 nan 0.000 0.424 172 D N 2.381 122.912 120.400 0.219 0.000 2.506 172 D HA 0.264 4.906 4.640 0.003 0.000 0.272 172 D C 0.557 176.921 176.300 0.107 0.000 1.214 172 D CA -0.605 53.555 54.000 0.265 0.000 1.067 172 D CB 0.624 41.511 40.800 0.145 0.000 1.117 172 D HN 0.263 nan 8.370 nan 0.000 0.578 173 F N -0.929 119.188 119.950 0.278 0.000 2.748 173 F HA 0.115 4.643 4.527 0.003 0.000 0.299 173 F C 1.529 177.407 175.800 0.129 0.000 1.154 173 F CA 0.422 58.528 58.000 0.176 0.000 1.446 173 F CB -0.061 39.022 39.000 0.138 0.000 1.112 173 F HN 0.343 nan 8.300 nan 0.000 0.584 174 E N -0.618 119.722 120.200 0.233 0.000 2.444 174 E HA -0.001 4.351 4.350 0.003 0.000 0.191 174 E C -0.243 176.413 176.600 0.093 0.000 1.041 174 E CA 0.079 56.564 56.400 0.143 0.000 0.883 174 E CB 0.056 29.822 29.700 0.110 0.000 1.024 174 E HN 0.082 nan 8.360 nan 0.000 0.470 175 D N 1.005 121.452 120.400 0.079 0.000 3.041 175 D HA -0.146 4.496 4.640 0.003 0.000 0.220 175 D C -0.818 175.524 176.300 0.069 0.000 1.157 175 D CA 0.565 54.596 54.000 0.052 0.000 0.876 175 D CB -1.267 39.555 40.800 0.038 0.000 1.107 175 D HN 0.245 nan 8.370 nan 0.000 0.422 176 N N 0.748 119.495 118.700 0.079 0.000 2.470 176 N HA 0.148 4.890 4.740 0.003 0.000 0.268 176 N C -0.232 175.353 175.510 0.126 0.000 1.136 176 N CA -0.073 53.027 53.050 0.084 0.000 0.961 176 N CB 0.523 39.035 38.487 0.042 0.000 1.067 176 N HN 0.206 nan 8.380 nan 0.000 0.468 177 Y N 1.841 122.137 120.300 -0.008 0.000 2.330 177 Y HA 0.272 4.824 4.550 0.003 0.000 0.336 177 Y C -0.381 175.514 175.900 -0.008 0.000 1.036 177 Y CA -0.422 57.663 58.100 -0.026 0.000 1.125 177 Y CB 0.794 39.235 38.460 -0.032 0.000 1.194 177 Y HN 0.417 nan 8.280 nan 0.000 0.469 178 Q N 5.679 125.126 119.800 -0.588 0.000 2.451 178 Q HA 0.596 4.937 4.340 0.003 0.000 0.281 178 Q C -1.694 173.842 176.000 -0.775 0.000 1.099 178 Q CA -1.028 54.397 55.803 -0.630 0.000 0.806 178 Q CB 3.029 31.546 28.738 -0.368 0.000 1.419 178 Q HN 0.683 nan 8.270 nan 0.000 0.427 179 F N -1.352 118.166 119.950 -0.720 0.000 2.662 179 F HA 0.940 5.469 4.527 0.003 0.000 0.312 179 F C -1.808 173.796 175.800 -0.326 0.000 1.113 179 F CA -1.205 56.460 58.000 -0.559 0.000 0.951 179 F CB 1.156 39.867 39.000 -0.481 0.000 1.344 179 F HN 0.543 nan 8.300 nan 0.000 0.462 180 A N 2.120 124.829 122.820 -0.184 0.000 2.414 180 A HA 0.749 5.071 4.320 0.003 0.000 0.306 180 A C -1.561 176.072 177.584 0.081 0.000 1.054 180 A CA -0.889 51.137 52.037 -0.018 0.000 0.724 180 A CB 1.836 21.008 19.000 0.287 0.000 1.267 180 A HN 0.924 nan 8.150 nan 0.000 0.418 181 K N 1.677 121.998 120.400 -0.131 0.000 2.397 181 K HA 0.645 4.966 4.320 0.003 0.000 0.253 181 K C -2.045 174.366 176.600 -0.316 0.000 0.932 181 K CA -0.406 55.843 56.287 -0.063 0.000 0.795 181 K CB 1.254 33.781 32.500 0.045 0.000 1.159 181 K HN 0.672 nan 8.250 nan 0.000 0.424 182 Y N 1.647 122.039 120.300 0.152 0.000 2.446 182 Y HA 0.302 4.854 4.550 0.004 0.000 0.345 182 Y C 0.999 176.997 175.900 0.163 0.000 0.984 182 Y CA -1.013 57.197 58.100 0.182 0.000 1.058 182 Y CB 1.766 40.375 38.460 0.249 0.000 1.220 182 Y HN 0.624 nan 8.280 nan 0.000 0.455 183 R N 1.295 121.954 120.500 0.264 0.000 2.120 183 R HA -0.025 4.317 4.340 0.003 0.000 0.234 183 R C -0.294 176.125 176.300 0.199 0.000 1.123 183 R CA 1.342 57.551 56.100 0.181 0.000 0.975 183 R CB -0.082 30.296 30.300 0.130 0.000 0.866 183 R HN 0.674 nan 8.270 nan 0.000 0.446 184 S N -2.200 113.647 115.700 0.245 0.000 2.550 184 S HA 0.568 5.040 4.470 0.003 0.000 0.270 184 S C -1.205 173.568 174.600 0.288 0.000 1.145 184 S CA -0.990 57.340 58.200 0.217 0.000 0.852 184 S CB 1.498 64.776 63.200 0.129 0.000 1.119 184 S HN 0.139 nan 8.310 nan 0.000 0.465 185 F N 1.387 121.374 119.950 0.061 0.000 2.604 185 F HA 0.759 5.288 4.527 0.003 0.000 0.316 185 F C -1.177 174.608 175.800 -0.025 0.000 1.136 185 F CA -0.305 57.700 58.000 0.008 0.000 0.989 185 F CB 1.534 40.565 39.000 0.052 0.000 1.258 185 F HN 1.033 nan 8.300 nan 0.000 0.451 186 K N 5.748 125.668 120.400 -0.801 0.000 2.527 186 K HA 0.739 5.060 4.320 0.003 0.000 0.260 186 K C -2.019 174.126 176.600 -0.758 0.000 0.937 186 K CA -0.848 55.044 56.287 -0.659 0.000 0.826 186 K CB 2.387 34.727 32.500 -0.267 0.000 1.359 186 K HN 0.678 nan 8.250 nan 0.000 0.434 187 V N 0.526 120.152 119.914 -0.480 0.000 2.715 187 V HA 0.906 5.028 4.120 0.003 0.000 0.310 187 V C -0.028 176.155 176.094 0.148 0.000 1.054 187 V CA -0.439 61.782 62.300 -0.132 0.000 0.928 187 V CB 1.161 33.004 31.823 0.033 0.000 1.007 187 V HN 0.968 nan 8.190 nan 0.000 0.437 188 A N 3.482 126.402 122.820 0.167 0.000 2.251 188 A HA 0.624 4.946 4.320 0.003 0.000 0.278 188 A C 0.210 177.758 177.584 -0.059 0.000 1.206 188 A CA 0.196 52.322 52.037 0.150 0.000 0.822 188 A CB -0.065 18.967 19.000 0.053 0.000 1.187 188 A HN 1.237 nan 8.150 nan 0.000 0.504 189 D N -1.349 118.786 120.400 -0.441 0.000 2.433 189 D HA 0.118 4.760 4.640 0.003 0.000 0.255 189 D C 0.800 176.752 176.300 -0.579 0.000 1.226 189 D CA 0.028 53.606 54.000 -0.704 0.000 1.015 189 D CB 0.228 40.648 40.800 -0.634 0.000 1.091 189 D HN 0.646 nan 8.370 nan 0.000 0.527 190 E N -0.459 119.357 120.200 -0.640 0.000 2.085 190 E HA -0.264 4.088 4.350 0.003 0.000 0.194 190 E C 2.004 178.416 176.600 -0.314 0.000 0.994 190 E CA 1.274 57.215 56.400 -0.765 0.000 0.801 190 E CB -0.324 29.236 29.700 -0.234 0.000 0.743 190 E HN 0.552 nan 8.360 nan 0.000 0.453 191 A N 0.975 123.679 122.820 -0.193 0.000 1.986 191 A HA -0.219 4.103 4.320 0.003 0.000 0.220 191 A C 1.684 179.213 177.584 -0.093 0.000 1.171 191 A CA 1.661 53.635 52.037 -0.106 0.000 0.640 191 A CB -0.368 18.586 19.000 -0.077 0.000 0.811 191 A HN 0.313 nan 8.150 nan 0.000 0.451 192 E N -1.008 119.121 120.200 -0.118 0.000 2.419 192 E HA 0.141 4.492 4.350 0.003 0.000 0.190 192 E C -0.440 176.159 176.600 -0.002 0.000 1.040 192 E CA -0.213 56.158 56.400 -0.049 0.000 0.900 192 E CB 0.017 29.697 29.700 -0.032 0.000 1.054 192 E HN 0.528 nan 8.360 nan 0.000 0.462 193 K N -0.449 119.930 120.400 -0.034 0.000 3.088 193 K HA -0.246 4.076 4.320 0.003 0.000 0.273 193 K C -0.934 175.877 176.600 0.352 0.000 1.111 193 K CA 0.590 56.997 56.287 0.200 0.000 0.803 193 K CB -1.777 30.855 32.500 0.219 0.000 1.226 193 K HN 0.334 nan 8.250 nan 0.000 0.485 194 Y N -1.857 118.595 120.300 0.253 0.000 3.389 194 Y HA -0.321 4.230 4.550 0.002 0.000 0.213 194 Y C 0.721 176.820 175.900 0.332 0.000 1.272 194 Y CA 0.750 58.964 58.100 0.190 0.000 1.444 194 Y CB -2.321 36.168 38.460 0.049 0.000 1.445 194 Y HN 0.454 nan 8.280 nan 0.000 0.583 195 N N 1.029 119.930 118.700 0.334 0.000 2.292 195 N HA -0.002 4.740 4.740 0.003 0.000 0.258 195 N C 0.142 175.728 175.510 0.128 0.000 1.261 195 N CA -0.053 53.159 53.050 0.269 0.000 0.845 195 N CB 0.397 38.964 38.487 0.132 0.000 1.064 195 N HN 0.455 nan 8.380 nan 0.000 0.471 196 L N 4.554 125.743 121.223 -0.057 0.000 2.360 196 L HA 0.165 4.507 4.340 0.003 0.000 0.276 196 L C -0.749 175.945 176.870 -0.293 0.000 1.121 196 L CA -0.363 54.178 54.840 -0.499 0.000 0.845 196 L CB 0.937 42.381 42.059 -1.025 0.000 1.143 196 L HN 0.306 nan 8.230 nan 0.000 0.452 197 V N 6.784 126.509 119.914 -0.314 0.000 2.325 197 V HA 0.320 4.442 4.120 0.003 0.000 0.280 197 V C -0.284 175.705 176.094 -0.176 0.000 1.016 197 V CA -0.535 61.651 62.300 -0.189 0.000 0.818 197 V CB 1.592 33.335 31.823 -0.133 0.000 1.019 197 V HN 0.512 nan 8.190 nan 0.000 0.434 198 L N 4.593 125.761 121.223 -0.092 0.000 2.333 198 L HA 0.932 5.274 4.340 0.003 0.000 0.280 198 L C 0.644 177.563 176.870 0.082 0.000 1.004 198 L CA 0.367 55.206 54.840 -0.002 0.000 0.820 198 L CB 1.703 43.729 42.059 -0.055 0.000 1.247 198 L HN 0.629 nan 8.230 nan 0.000 0.416 199 G N 2.673 111.567 108.800 0.157 0.000 2.525 199 G HA2 0.587 4.549 3.960 0.003 0.000 0.287 199 G HA3 0.587 4.549 3.960 0.003 0.000 0.287 199 G C -0.590 174.474 174.900 0.274 0.000 1.350 199 G CA -0.304 44.903 45.100 0.178 0.000 1.039 199 G HN 0.965 nan 8.290 nan 0.000 0.513 200 A N -0.941 122.017 122.820 0.230 0.000 2.445 200 A HA 0.437 4.759 4.320 0.003 0.000 0.242 200 A C -0.143 177.632 177.584 0.318 0.000 1.075 200 A CA -0.421 51.767 52.037 0.252 0.000 0.777 200 A CB -0.040 19.053 19.000 0.155 0.000 1.013 200 A HN 0.709 nan 8.150 nan 0.000 0.493 201 F N 2.866 122.902 119.950 0.143 0.000 2.543 201 F HA 0.264 4.793 4.527 0.003 0.000 0.375 201 F C 1.162 176.907 175.800 -0.091 0.000 1.075 201 F CA 0.587 58.515 58.000 -0.120 0.000 1.225 201 F CB 1.059 40.010 39.000 -0.081 0.000 1.099 201 F HN 0.366 nan 8.300 nan 0.000 0.561 202 V N 4.823 124.323 119.914 -0.690 0.000 2.795 202 V HA 0.229 4.351 4.120 0.003 0.000 0.243 202 V C -0.219 175.459 176.094 -0.693 0.000 1.069 202 V CA 1.646 63.658 62.300 -0.480 0.000 1.089 202 V CB -0.313 31.385 31.823 -0.208 0.000 0.756 202 V HN 0.932 nan 8.190 nan 0.000 0.471 203 E N -1.416 118.066 120.200 -1.196 0.000 2.377 203 E HA 0.504 4.856 4.350 0.003 0.000 0.277 203 E C -0.578 175.518 176.600 -0.840 0.000 1.190 203 E CA -0.509 55.369 56.400 -0.870 0.000 0.917 203 E CB 0.770 30.285 29.700 -0.308 0.000 1.296 203 E HN 0.889 nan 8.360 nan 0.000 0.417 204 G N 0.171 108.622 108.800 -0.581 0.000 2.158 204 G HA2 0.247 4.208 3.960 0.003 0.000 0.238 204 G HA3 0.247 4.208 3.960 0.003 0.000 0.238 204 G C 0.246 174.790 174.900 -0.594 0.000 1.723 204 G CA -0.089 44.392 45.100 -1.032 0.000 0.911 204 G HN 0.908 nan 8.290 nan 0.000 0.741 205 S N 0.398 115.608 115.700 -0.817 0.000 2.440 205 S HA -0.022 4.450 4.470 0.003 0.000 0.238 205 S C 2.429 176.874 174.600 -0.257 0.000 1.010 205 S CA 1.982 59.951 58.200 -0.385 0.000 0.972 205 S CB 0.027 63.032 63.200 -0.324 0.000 0.774 205 S HN 1.878 nan 8.310 nan 0.000 0.501 206 A N 1.491 124.120 122.820 -0.320 0.000 2.119 206 A HA 0.517 4.838 4.320 0.003 0.000 0.216 206 A C 1.440 179.112 177.584 0.148 0.000 1.152 206 A CA 0.604 52.550 52.037 -0.151 0.000 0.708 206 A CB -1.223 17.503 19.000 -0.458 0.000 0.805 206 A HN 1.554 nan 8.150 nan 0.000 0.460 207 G N -0.581 108.278 108.800 0.099 0.000 2.829 207 G HA2 -0.106 3.856 3.960 0.003 0.000 0.628 207 G HA3 -0.106 3.856 3.960 0.003 0.000 0.628 207 G C -0.706 174.181 174.900 -0.021 0.000 1.412 207 G CA -0.039 45.074 45.100 0.021 0.000 0.864 207 G HN 0.466 nan 8.290 nan 0.000 0.544 208 D N -0.109 119.948 120.400 -0.572 0.000 2.411 208 D HA 0.544 5.185 4.640 0.003 0.000 0.225 208 D C 0.774 176.912 176.300 -0.270 0.000 1.156 208 D CA 0.132 53.805 54.000 -0.544 0.000 0.874 208 D CB 0.305 40.522 40.800 -0.973 0.000 1.034 208 D HN 0.356 nan 8.370 nan 0.000 0.502 209 S N 3.532 118.991 115.700 -0.401 0.000 2.661 209 S HA 0.152 4.624 4.470 0.003 0.000 0.245 209 S C 0.648 174.948 174.600 -0.502 0.000 1.117 209 S CA -0.432 57.297 58.200 -0.784 0.000 1.091 209 S CB 0.448 62.714 63.200 -1.557 0.000 0.887 209 S HN 0.448 nan 8.310 nan 0.000 0.491 210 L N 0.395 121.592 121.223 -0.042 0.000 2.806 210 L HA 0.292 4.634 4.340 0.003 0.000 0.242 210 L C 1.947 178.912 176.870 0.159 0.000 1.068 210 L CA 1.177 56.097 54.840 0.133 0.000 0.923 210 L CB -0.670 41.387 42.059 -0.004 0.000 1.364 210 L HN 0.163 nan 8.230 nan 0.000 0.511 211 T N 0.002 114.654 114.554 0.163 0.000 2.759 211 T HA -0.250 4.102 4.350 0.003 0.000 0.269 211 T C 1.653 176.426 174.700 0.122 0.000 1.042 211 T CA 2.136 64.323 62.100 0.145 0.000 1.140 211 T CB -0.544 68.427 68.868 0.173 0.000 0.864 211 T HN 0.345 nan 8.240 nan 0.000 0.455 212 F N 1.584 121.512 119.950 -0.036 0.000 2.184 212 F HA -0.247 4.282 4.527 0.003 0.000 0.301 212 F C 2.212 177.909 175.800 -0.172 0.000 1.076 212 F CA 1.542 59.464 58.000 -0.131 0.000 1.295 212 F CB -0.185 38.679 39.000 -0.226 0.000 1.026 212 F HN 0.325 nan 8.300 nan 0.000 0.494 213 H N -0.514 118.685 119.070 0.215 0.000 2.539 213 H HA 0.068 4.626 4.556 0.003 0.000 0.269 213 H C 0.524 175.833 175.328 -0.031 0.000 0.980 213 H CA 0.040 56.177 56.048 0.148 0.000 1.152 213 H CB -0.692 29.230 29.762 0.266 0.000 1.407 213 H HN 0.332 nan 8.280 nan 0.000 0.564 214 N N 1.996 120.704 118.700 0.013 0.000 2.353 214 N HA -0.172 4.570 4.740 0.003 0.000 0.248 214 N C 0.172 175.657 175.510 -0.042 0.000 1.240 214 N CA 0.398 53.416 53.050 -0.053 0.000 0.862 214 N CB 0.341 38.810 38.487 -0.031 0.000 1.086 214 N HN 0.185 nan 8.380 nan 0.000 0.453 215 N N 0.818 119.488 118.700 -0.050 0.000 2.754 215 N HA -0.239 4.503 4.740 0.003 0.000 0.248 215 N C -1.468 174.066 175.510 0.040 0.000 1.093 215 N CA 0.879 53.923 53.050 -0.010 0.000 0.699 215 N CB -0.845 37.634 38.487 -0.012 0.000 1.016 215 N HN 0.717 nan 8.380 nan 0.000 0.552 216 Q N -0.413 119.441 119.800 0.091 0.000 2.365 216 Q HA 0.642 4.984 4.340 0.003 0.000 0.269 216 Q C -0.616 175.589 176.000 0.342 0.000 1.061 216 Q CA -0.528 55.394 55.803 0.198 0.000 0.816 216 Q CB 1.392 30.281 28.738 0.252 0.000 1.325 216 Q HN 0.221 nan 8.270 nan 0.000 0.446 217 S N 2.436 118.325 115.700 0.315 0.000 2.568 217 S HA 0.191 4.663 4.470 0.003 0.000 0.282 217 S C -0.303 174.594 174.600 0.494 0.000 1.338 217 S CA -0.308 58.128 58.200 0.393 0.000 1.045 217 S CB 0.061 63.423 63.200 0.271 0.000 0.873 217 S HN 0.543 nan 8.310 nan 0.000 0.516 218 F N 2.052 122.212 119.950 0.351 0.000 2.459 218 F HA 0.296 4.824 4.527 0.002 0.000 0.346 218 F C 0.641 176.611 175.800 0.283 0.000 1.128 218 F CA 0.358 58.384 58.000 0.043 0.000 1.268 218 F CB 0.502 39.463 39.000 -0.065 0.000 1.161 218 F HN 0.393 nan 8.300 nan 0.000 0.583 219 S N 2.222 117.726 115.700 -0.325 0.000 2.536 219 S HA 0.621 5.092 4.470 0.003 0.000 0.287 219 S C -0.509 173.984 174.600 -0.179 0.000 1.101 219 S CA -0.669 57.536 58.200 0.009 0.000 0.950 219 S CB 1.786 65.088 63.200 0.170 0.000 1.056 219 S HN 0.810 nan 8.310 nan 0.000 0.481 220 T N -1.046 113.584 114.554 0.126 0.000 2.910 220 T HA 0.460 4.811 4.350 0.003 0.000 0.287 220 T C 1.143 175.902 174.700 0.099 0.000 1.050 220 T CA -1.033 61.109 62.100 0.070 0.000 1.011 220 T CB 1.077 70.057 68.868 0.186 0.000 1.195 220 T HN 0.567 nan 8.240 nan 0.000 0.540 221 K N 0.597 121.019 120.400 0.038 0.000 2.113 221 K HA -0.181 4.141 4.320 0.003 0.000 0.208 221 K C 1.164 177.783 176.600 0.031 0.000 1.047 221 K CA 2.136 58.440 56.287 0.028 0.000 0.928 221 K CB -0.570 31.870 32.500 -0.100 0.000 0.716 221 K HN 0.738 nan 8.250 nan 0.000 0.446 222 D N 0.054 120.479 120.400 0.041 0.000 2.339 222 D HA -0.086 4.556 4.640 0.003 0.000 0.217 222 D C 0.218 176.530 176.300 0.020 0.000 1.050 222 D CA 0.250 54.272 54.000 0.036 0.000 0.856 222 D CB 0.175 41.000 40.800 0.043 0.000 0.922 222 D HN 0.335 nan 8.370 nan 0.000 0.518 223 Q N 1.048 120.875 119.800 0.046 0.000 2.771 223 Q HA 0.110 4.452 4.340 0.003 0.000 0.247 223 Q C -1.482 174.517 176.000 -0.002 0.000 0.986 223 Q CA -0.556 55.203 55.803 -0.072 0.000 0.713 223 Q CB 0.814 29.333 28.738 -0.366 0.000 1.241 223 Q HN -0.069 nan 8.270 nan 0.000 0.488 224 D N 2.093 122.494 120.400 0.002 0.000 2.344 224 D HA 0.057 4.699 4.640 0.003 0.000 0.253 224 D C -0.148 176.172 176.300 0.033 0.000 1.255 224 D CA 0.227 54.251 54.000 0.040 0.000 0.894 224 D CB 0.668 41.485 40.800 0.029 0.000 1.067 224 D HN 0.418 nan 8.370 nan 0.000 0.492 225 N N 3.017 121.764 118.700 0.078 0.000 2.200 225 N HA 0.053 4.794 4.740 0.003 0.000 0.224 225 N C -0.298 175.290 175.510 0.130 0.000 1.179 225 N CA -0.300 52.801 53.050 0.084 0.000 0.877 225 N CB 0.462 39.013 38.487 0.107 0.000 1.072 225 N HN 0.576 nan 8.380 nan 0.000 0.519 226 D N -0.450 120.039 120.400 0.149 0.000 2.440 226 D HA 0.125 4.767 4.640 0.003 0.000 0.269 226 D C 0.797 177.179 176.300 0.136 0.000 1.249 226 D CA -0.347 53.766 54.000 0.189 0.000 1.055 226 D CB 0.663 41.605 40.800 0.237 0.000 1.104 226 D HN -0.091 nan 8.370 nan 0.000 0.561 227 L N -0.837 120.473 121.223 0.146 0.000 3.017 227 L HA 0.290 4.631 4.340 0.003 0.000 0.255 227 L C 0.497 177.424 176.870 0.095 0.000 1.247 227 L CA -0.416 54.485 54.840 0.102 0.000 1.038 227 L CB -0.692 41.421 42.059 0.090 0.000 1.380 227 L HN 0.395 nan 8.230 nan 0.000 0.548 228 N N 0.154 118.914 118.700 0.100 0.000 2.370 228 N HA 0.137 4.878 4.740 0.003 0.000 0.303 228 N C 1.050 176.592 175.510 0.053 0.000 1.103 228 N CA 0.128 53.227 53.050 0.082 0.000 0.848 228 N CB 2.208 40.754 38.487 0.099 0.000 1.235 228 N HN 0.046 nan 8.380 nan 0.000 0.496 229 T N -0.893 113.684 114.554 0.038 0.000 2.995 229 T HA 0.118 4.470 4.350 0.003 0.000 0.269 229 T C 1.098 175.807 174.700 0.015 0.000 1.091 229 T CA 0.541 62.655 62.100 0.023 0.000 1.128 229 T CB -0.092 68.786 68.868 0.016 0.000 0.891 229 T HN 0.469 nan 8.240 nan 0.000 0.492 230 G N 0.607 109.415 108.800 0.013 0.000 2.736 230 G HA2 0.485 4.447 3.960 0.003 0.000 0.229 230 G HA3 0.485 4.447 3.960 0.003 0.000 0.229 230 G C -0.996 173.905 174.900 0.002 0.000 1.380 230 G CA -1.187 43.912 45.100 -0.002 0.000 1.040 230 G HN 0.435 nan 8.290 nan 0.000 0.568 231 N N -1.311 117.377 118.700 -0.020 0.000 2.564 231 N HA 0.252 4.994 4.740 0.003 0.000 0.248 231 N C 0.957 176.427 175.510 -0.067 0.000 0.986 231 N CA -0.719 52.321 53.050 -0.017 0.000 0.921 231 N CB 0.938 39.423 38.487 -0.003 0.000 1.136 231 N HN 0.304 nan 8.380 nan 0.000 0.509 232 C N 2.207 121.454 119.300 -0.088 0.000 2.413 232 C HA -0.125 4.337 4.460 0.003 0.000 0.276 232 C C 2.693 177.424 174.990 -0.432 0.000 1.248 232 C CA 1.174 60.047 59.018 -0.241 0.000 1.742 232 C CB -1.280 26.208 27.740 -0.420 0.000 2.017 232 C HN 0.911 nan 8.230 nan 0.000 0.481 233 A N 0.207 122.848 122.820 -0.298 0.000 1.940 233 A HA -0.109 4.213 4.320 0.003 0.000 0.219 233 A C 2.281 179.950 177.584 0.141 0.000 1.176 233 A CA 2.196 54.246 52.037 0.022 0.000 0.631 233 A CB -0.648 18.474 19.000 0.204 0.000 0.814 233 A HN 0.391 nan 8.150 nan 0.000 0.446 234 V N -0.264 119.694 119.914 0.073 0.000 2.379 234 V HA -0.266 3.856 4.120 0.003 0.000 0.245 234 V C 2.601 178.600 176.094 -0.157 0.000 1.044 234 V CA 2.092 64.421 62.300 0.049 0.000 1.036 234 V CB -0.652 31.193 31.823 0.037 0.000 0.664 234 V HN 0.572 nan 8.190 nan 0.000 0.453 235 M N -1.151 118.280 119.600 -0.281 0.000 2.213 235 M HA -0.085 4.397 4.480 0.003 0.000 0.263 235 M C 1.212 177.006 176.300 -0.844 0.000 1.062 235 M CA 2.014 56.956 55.300 -0.596 0.000 1.105 235 M CB -0.117 32.011 32.600 -0.787 0.000 1.385 235 M HN 0.348 nan 8.290 nan 0.000 0.417 236 F N -0.784 119.094 119.950 -0.120 0.000 2.724 236 F HA 0.233 4.762 4.527 0.003 0.000 0.310 236 F C 0.130 175.884 175.800 -0.077 0.000 1.107 236 F CA -0.690 57.265 58.000 -0.074 0.000 1.218 236 F CB -0.164 38.844 39.000 0.013 0.000 1.042 236 F HN -0.010 nan 8.300 nan 0.000 0.540 237 Q N 0.907 120.669 119.800 -0.063 0.000 2.431 237 Q HA -0.113 4.229 4.340 0.003 0.000 0.344 237 Q C 0.430 176.500 176.000 0.116 0.000 1.384 237 Q CA 1.037 56.697 55.803 -0.237 0.000 0.984 237 Q CB -1.467 27.016 28.738 -0.424 0.000 1.204 237 Q HN 0.643 nan 8.270 nan 0.000 0.392 238 G N -1.442 107.567 108.800 0.349 0.000 2.846 238 G HA2 0.910 4.872 3.960 0.003 0.000 0.299 238 G HA3 0.910 4.872 3.960 0.003 0.000 0.299 238 G C -1.681 173.412 174.900 0.322 0.000 1.242 238 G CA -0.259 45.057 45.100 0.361 0.000 0.800 238 G HN 0.702 nan 8.290 nan 0.000 0.538 239 A N -0.976 121.869 122.820 0.042 0.000 2.465 239 A HA 0.744 5.066 4.320 0.003 0.000 0.292 239 A C -1.479 175.650 177.584 -0.759 0.000 1.041 239 A CA -0.346 51.411 52.037 -0.465 0.000 0.718 239 A CB 0.874 19.250 19.000 -1.040 0.000 1.266 239 A HN 1.130 nan 8.150 nan 0.000 0.403 240 W N 2.341 122.637 121.300 -1.673 0.000 2.881 240 W HA 0.314 4.975 4.660 0.002 0.000 0.380 240 W C -1.301 174.428 176.519 -1.317 0.000 1.170 240 W CA -0.746 55.662 57.345 -1.561 0.000 1.171 240 W CB 0.812 29.387 29.460 -1.475 0.000 1.464 240 W HN 0.741 nan 8.180 nan 0.000 0.574 241 W N 3.879 124.807 121.300 -0.619 0.000 1.395 241 W HA 0.177 4.839 4.660 0.004 0.000 0.451 241 W C -0.637 175.975 176.519 0.154 0.000 0.619 241 W CA -0.278 56.967 57.345 -0.167 0.000 2.212 241 W CB -1.120 28.273 29.460 -0.111 0.000 1.537 241 W HN 0.061 nan 8.180 nan 0.000 0.275 242 Y N 1.572 122.103 120.300 0.384 0.000 2.597 242 Y HA -0.073 4.479 4.550 0.002 0.000 0.336 242 Y C 1.402 177.548 175.900 0.410 0.000 1.216 242 Y CA 0.773 59.162 58.100 0.481 0.000 1.463 242 Y CB 1.201 39.851 38.460 0.317 0.000 1.303 242 Y HN 0.105 nan 8.280 nan 0.000 0.576 243 K N 1.241 122.006 120.400 0.610 0.000 3.533 243 K HA 0.148 4.470 4.320 0.003 0.000 0.215 243 K C -0.116 176.666 176.600 0.304 0.000 1.143 243 K CA -0.277 56.210 56.287 0.332 0.000 1.479 243 K CB 0.203 32.762 32.500 0.099 0.000 2.075 243 K HN 0.385 nan 8.250 nan 0.000 0.476 244 N N 0.031 118.915 118.700 0.306 0.000 2.673 244 N HA 0.196 4.938 4.740 0.003 0.000 0.265 244 N C -0.844 174.825 175.510 0.265 0.000 1.709 244 N CA -0.131 53.069 53.050 0.249 0.000 0.792 244 N CB 0.246 38.830 38.487 0.162 0.000 1.286 244 N HN 0.271 nan 8.380 nan 0.000 0.506 245 C N -0.567 118.875 119.300 0.237 0.000 2.508 245 C HA 0.427 4.889 4.460 0.003 0.000 0.407 245 C C 0.118 175.416 174.990 0.513 0.000 1.494 245 C CA 0.282 59.483 59.018 0.305 0.000 2.531 245 C CB -0.652 27.202 27.740 0.191 0.000 2.480 245 C HN 0.794 nan 8.230 nan 0.000 0.614 246 H N -1.251 117.903 119.070 0.140 0.000 3.014 246 H HA 0.484 5.042 4.556 0.003 0.000 0.337 246 H C -0.097 175.140 175.328 -0.152 0.000 1.320 246 H CA 0.325 56.516 56.048 0.239 0.000 1.128 246 H CB 0.566 30.520 29.762 0.319 0.000 1.862 246 H HN -0.004 nan 8.280 nan 0.000 0.536 247 T N -1.359 113.271 114.554 0.126 0.000 3.004 247 T HA 0.330 4.682 4.350 0.003 0.000 0.266 247 T C 0.008 174.714 174.700 0.010 0.000 0.986 247 T CA 0.365 62.405 62.100 -0.100 0.000 0.902 247 T CB -0.337 68.213 68.868 -0.530 0.000 1.118 247 T HN 0.862 nan 8.240 nan 0.000 0.522 248 S N 0.879 116.685 115.700 0.176 0.000 2.569 248 S HA 0.735 5.207 4.470 0.003 0.000 0.280 248 S C -0.985 173.029 174.600 -0.976 0.000 1.111 248 S CA -0.836 57.216 58.200 -0.246 0.000 0.887 248 S CB 1.899 65.001 63.200 -0.162 0.000 1.095 248 S HN 0.119 nan 8.310 nan 0.000 0.476 249 N N 0.693 118.745 118.700 -1.081 0.000 2.635 249 N HA 0.256 4.998 4.740 0.003 0.000 0.252 249 N C -0.335 174.662 175.510 -0.854 0.000 1.589 249 N CA -0.186 52.072 53.050 -1.320 0.000 0.828 249 N CB 0.063 37.898 38.487 -1.087 0.000 1.403 249 N HN 0.455 nan 8.380 nan 0.000 0.518 250 L N 0.138 120.730 121.223 -1.052 0.000 2.376 250 L HA 0.209 4.551 4.340 0.003 0.000 0.219 250 L C 0.956 177.733 176.870 -0.155 0.000 1.133 250 L CA 0.980 55.622 54.840 -0.330 0.000 0.816 250 L CB -0.403 41.664 42.059 0.013 0.000 0.933 250 L HN 0.370 nan 8.230 nan 0.000 0.449 251 N N -0.357 118.266 118.700 -0.127 0.000 2.276 251 N HA 0.118 4.860 4.740 0.003 0.000 0.212 251 N C 0.918 176.492 175.510 0.107 0.000 1.127 251 N CA 0.329 53.455 53.050 0.126 0.000 0.834 251 N CB 0.275 39.002 38.487 0.399 0.000 1.014 251 N HN 0.222 nan 8.380 nan 0.000 0.491 252 G N -0.061 108.709 108.800 -0.050 0.000 2.516 252 G HA2 0.202 4.164 3.960 0.003 0.000 0.276 252 G HA3 0.202 4.164 3.960 0.003 0.000 0.276 252 G C 0.258 175.178 174.900 0.034 0.000 1.390 252 G CA -0.496 44.603 45.100 -0.001 0.000 1.050 252 G HN 0.090 nan 8.290 nan 0.000 0.519 253 R N -1.194 119.306 120.500 0.001 0.000 2.539 253 R HA 0.078 4.420 4.340 0.003 0.000 0.275 253 R C -1.015 175.296 176.300 0.018 0.000 1.077 253 R CA -0.318 55.797 56.100 0.024 0.000 1.097 253 R CB 0.837 31.110 30.300 -0.045 0.000 1.018 253 R HN 0.519 nan 8.270 nan 0.000 0.483 254 Y N 3.879 124.168 120.300 -0.017 0.000 2.636 254 Y HA 0.074 4.625 4.550 0.003 0.000 0.341 254 Y C 0.724 176.612 175.900 -0.020 0.000 1.169 254 Y CA 0.140 58.242 58.100 0.002 0.000 1.498 254 Y CB -0.044 38.441 38.460 0.043 0.000 1.362 254 Y HN 0.511 nan 8.280 nan 0.000 0.494 255 L N 4.247 125.354 121.223 -0.192 0.000 2.585 255 L HA 0.212 4.554 4.340 0.003 0.000 0.226 255 L C 0.397 177.139 176.870 -0.213 0.000 1.113 255 L CA 0.051 54.777 54.840 -0.191 0.000 0.876 255 L CB -0.091 41.739 42.059 -0.381 0.000 1.072 255 L HN 0.539 nan 8.230 nan 0.000 0.468 256 R N 0.772 121.081 120.500 -0.318 0.000 2.958 256 R HA -0.119 4.223 4.340 0.003 0.000 0.277 256 R C 0.554 176.398 176.300 -0.761 0.000 0.940 256 R CA 0.220 56.007 56.100 -0.522 0.000 0.664 256 R CB -2.139 27.927 30.300 -0.389 0.000 1.551 256 R HN 0.581 nan 8.270 nan 0.000 0.455 257 G N -0.278 108.070 108.800 -0.753 0.000 2.481 257 G HA2 -0.345 3.617 3.960 0.003 0.000 0.230 257 G HA3 -0.345 3.617 3.960 0.003 0.000 0.230 257 G C -0.053 174.299 174.900 -0.913 0.000 1.210 257 G CA -0.107 44.325 45.100 -1.114 0.000 0.936 257 G HN 0.958 nan 8.290 nan 0.000 0.583 258 T N -0.677 113.573 114.554 -0.507 0.000 2.901 258 T HA 0.550 4.902 4.350 0.003 0.000 0.301 258 T C 0.056 174.667 174.700 -0.147 0.000 1.012 258 T CA 0.936 62.893 62.100 -0.237 0.000 1.135 258 T CB 0.924 69.760 68.868 -0.054 0.000 0.936 258 T HN 1.876 nan 8.240 nan 0.000 0.539 259 H N -0.238 118.765 119.070 -0.112 0.000 2.771 259 H HA 0.656 5.214 4.556 0.003 0.000 0.361 259 H C 1.017 176.341 175.328 -0.007 0.000 1.108 259 H CA -0.917 55.087 56.048 -0.073 0.000 1.201 259 H CB 1.173 30.882 29.762 -0.089 0.000 1.681 259 H HN 0.564 nan 8.280 nan 0.000 0.534 260 G N 1.767 110.623 108.800 0.093 0.000 2.418 260 G HA2 -0.197 3.765 3.960 0.003 0.000 0.217 260 G HA3 -0.197 3.765 3.960 0.003 0.000 0.217 260 G C 0.437 175.432 174.900 0.159 0.000 1.158 260 G CA 0.484 45.632 45.100 0.081 0.000 0.771 260 G HN 0.895 nan 8.290 nan 0.000 0.545 261 S N -0.116 115.716 115.700 0.219 0.000 2.558 261 S HA 0.171 4.643 4.470 0.003 0.000 0.293 261 S C -0.236 174.577 174.600 0.355 0.000 1.292 261 S CA -0.735 57.604 58.200 0.232 0.000 1.063 261 S CB 0.598 63.872 63.200 0.124 0.000 0.831 261 S HN 0.243 nan 8.310 nan 0.000 0.499 262 F N 3.867 123.899 119.950 0.137 0.000 2.438 262 F HA 0.478 5.007 4.527 0.003 0.000 0.360 262 F C 1.066 177.014 175.800 0.246 0.000 1.118 262 F CA -0.254 57.829 58.000 0.139 0.000 1.164 262 F CB -0.433 38.595 39.000 0.046 0.000 1.131 262 F HN 1.195 nan 8.300 nan 0.000 0.527 263 A N 4.163 126.817 122.820 -0.276 0.000 2.847 263 A HA -0.333 3.988 4.320 0.003 0.000 0.263 263 A C 1.035 178.726 177.584 0.178 0.000 1.391 263 A CA 1.320 53.196 52.037 -0.268 0.000 0.866 263 A CB -2.696 15.509 19.000 -1.325 0.000 1.057 263 A HN 0.941 nan 8.150 nan 0.000 0.673 264 N N -0.028 118.766 118.700 0.155 0.000 2.214 264 N HA 0.344 5.086 4.740 0.003 0.000 0.214 264 N C 0.646 176.104 175.510 -0.087 0.000 1.132 264 N CA 0.902 54.007 53.050 0.092 0.000 0.856 264 N CB -0.233 38.264 38.487 0.016 0.000 1.020 264 N HN 0.827 nan 8.380 nan 0.000 0.509 265 G N 0.325 109.041 108.800 -0.141 0.000 2.671 265 G HA2 0.548 4.509 3.960 0.003 0.000 0.275 265 G HA3 0.548 4.509 3.960 0.003 0.000 0.275 265 G C -0.368 174.497 174.900 -0.059 0.000 1.368 265 G CA -0.899 44.083 45.100 -0.197 0.000 1.044 265 G HN 0.183 nan 8.290 nan 0.000 0.543 266 I N 2.242 122.787 120.570 -0.042 0.000 2.278 266 I HA 0.120 4.292 4.170 0.003 0.000 0.300 266 I C -0.474 175.737 176.117 0.157 0.000 1.174 266 I CA -0.215 61.093 61.300 0.013 0.000 1.347 266 I CB -0.546 37.462 38.000 0.014 0.000 1.473 266 I HN 0.111 nan 8.210 nan 0.000 0.595 267 N N 5.570 124.337 118.700 0.112 0.000 2.314 267 N HA 0.355 5.096 4.740 0.003 0.000 0.304 267 N C -1.417 174.258 175.510 0.275 0.000 1.073 267 N CA -0.519 52.649 53.050 0.197 0.000 0.822 267 N CB 2.665 41.256 38.487 0.174 0.000 1.280 267 N HN 0.517 nan 8.380 nan 0.000 0.489 268 W N 3.598 124.976 121.300 0.130 0.000 2.521 268 W HA 0.209 4.871 4.660 0.003 0.000 0.310 268 W C 0.921 177.403 176.519 -0.061 0.000 1.000 268 W CA -0.604 56.783 57.345 0.071 0.000 1.353 268 W CB 1.114 30.672 29.460 0.164 0.000 1.276 268 W HN 0.685 nan 8.180 nan 0.000 0.417 269 K N 1.848 122.048 120.400 -0.333 0.000 2.059 269 K HA -0.241 4.081 4.320 0.003 0.000 0.212 269 K C 1.746 178.173 176.600 -0.289 0.000 1.050 269 K CA 2.603 58.564 56.287 -0.543 0.000 0.927 269 K CB -0.115 31.908 32.500 -0.795 0.000 0.714 269 K HN 0.396 nan 8.250 nan 0.000 0.447 270 S N -1.220 114.352 115.700 -0.213 0.000 2.603 270 S HA 0.068 4.539 4.470 0.003 0.000 0.220 270 S C 1.441 176.103 174.600 0.103 0.000 0.967 270 S CA 0.233 58.391 58.200 -0.070 0.000 0.920 270 S CB 0.449 63.592 63.200 -0.095 0.000 0.773 270 S HN 0.445 nan 8.310 nan 0.000 0.529 271 G N 2.049 111.019 108.800 0.283 0.000 2.568 271 G HA2 0.206 4.168 3.960 0.003 0.000 0.212 271 G HA3 0.206 4.168 3.960 0.003 0.000 0.212 271 G C 1.023 175.990 174.900 0.112 0.000 1.821 271 G CA -0.279 44.993 45.100 0.287 0.000 0.904 271 G HN 0.331 nan 8.290 nan 0.000 0.566 272 K N 0.878 121.332 120.400 0.090 0.000 2.358 272 K HA 0.316 4.638 4.320 0.003 0.000 0.197 272 K C 0.969 177.508 176.600 -0.102 0.000 1.025 272 K CA 0.614 56.812 56.287 -0.149 0.000 1.104 272 K CB 0.940 33.136 32.500 -0.506 0.000 0.855 272 K HN 0.730 nan 8.250 nan 0.000 0.531 273 G N 0.919 109.677 108.800 -0.070 0.000 2.660 273 G HA2 -0.287 3.675 3.960 0.003 0.000 0.247 273 G HA3 -0.287 3.675 3.960 0.003 0.000 0.247 273 G C -0.099 174.737 174.900 -0.107 0.000 1.328 273 G CA -0.580 44.433 45.100 -0.145 0.000 0.884 273 G HN 0.080 nan 8.290 nan 0.000 0.531 274 Y N 1.035 121.315 120.300 -0.033 0.000 2.578 274 Y HA 0.190 4.742 4.550 0.003 0.000 0.297 274 Y C 2.234 178.057 175.900 -0.128 0.000 1.176 274 Y CA 1.032 59.073 58.100 -0.098 0.000 1.315 274 Y CB 0.300 38.674 38.460 -0.144 0.000 1.031 274 Y HN 0.423 nan 8.280 nan 0.000 0.524 275 N N -1.204 117.455 118.700 -0.068 0.000 2.365 275 N HA 0.017 4.759 4.740 0.003 0.000 0.257 275 N C -1.356 173.806 175.510 -0.580 0.000 1.287 275 N CA 0.102 52.859 53.050 -0.489 0.000 0.882 275 N CB 0.670 39.039 38.487 -0.198 0.000 1.250 275 N HN 0.147 nan 8.380 nan 0.000 0.507 276 Y N 0.830 120.873 120.300 -0.429 0.000 2.361 276 Y HA 0.301 4.852 4.550 0.003 0.000 0.328 276 Y C -0.930 174.877 175.900 -0.156 0.000 1.044 276 Y CA -0.796 57.138 58.100 -0.277 0.000 1.085 276 Y CB 1.522 39.818 38.460 -0.273 0.000 1.194 276 Y HN -0.187 nan 8.280 nan 0.000 0.438 277 S N 6.065 121.621 115.700 -0.241 0.000 2.429 277 S HA 0.444 4.916 4.470 0.003 0.000 0.302 277 S C -0.946 173.569 174.600 -0.142 0.000 1.115 277 S CA -0.307 57.828 58.200 -0.110 0.000 1.095 277 S CB 0.018 63.139 63.200 -0.130 0.000 0.987 277 S HN 0.579 nan 8.310 nan 0.000 0.474 278 Y N 3.281 123.628 120.300 0.079 0.000 2.511 278 Y HA 0.107 4.658 4.550 0.003 0.000 0.347 278 Y C 1.739 177.529 175.900 -0.184 0.000 1.257 278 Y CA 0.288 58.434 58.100 0.078 0.000 1.469 278 Y CB 0.581 39.052 38.460 0.018 0.000 1.353 278 Y HN 0.704 nan 8.280 nan 0.000 0.617 279 K N 0.439 120.671 120.400 -0.279 0.000 2.062 279 K HA 0.055 4.376 4.320 0.003 0.000 0.205 279 K C -0.542 175.993 176.600 -0.108 0.000 1.051 279 K CA 0.929 56.792 56.287 -0.708 0.000 0.941 279 K CB 0.160 31.889 32.500 -1.286 0.000 0.719 279 K HN 0.419 nan 8.250 nan 0.000 0.440 280 V N 0.510 120.391 119.914 -0.055 0.000 2.656 280 V HA 0.296 4.418 4.120 0.003 0.000 0.307 280 V C -1.062 174.991 176.094 -0.067 0.000 1.051 280 V CA -0.918 61.369 62.300 -0.021 0.000 0.893 280 V CB 1.636 33.427 31.823 -0.054 0.000 0.999 280 V HN 0.167 nan 8.190 nan 0.000 0.426 281 S N 3.715 119.367 115.700 -0.080 0.000 2.557 281 S HA 0.702 5.174 4.470 0.003 0.000 0.291 281 S C -1.142 173.356 174.600 -0.169 0.000 1.116 281 S CA -0.531 57.577 58.200 -0.153 0.000 0.992 281 S CB 1.509 64.645 63.200 -0.106 0.000 1.028 281 S HN 0.807 nan 8.310 nan 0.000 0.484 282 E N 3.327 123.396 120.200 -0.218 0.000 2.292 282 E HA 0.428 4.779 4.350 0.003 0.000 0.272 282 E C -1.224 175.172 176.600 -0.339 0.000 0.881 282 E CA -0.525 55.714 56.400 -0.269 0.000 0.754 282 E CB 2.197 31.752 29.700 -0.242 0.000 1.201 282 E HN 0.616 nan 8.360 nan 0.000 0.425 283 M N 3.229 122.531 119.600 -0.497 0.000 2.311 283 M HA 0.450 4.931 4.480 0.003 0.000 0.325 283 M C -0.648 175.106 176.300 -0.910 0.000 1.061 283 M CA -0.639 54.235 55.300 -0.710 0.000 0.957 283 M CB 1.783 33.846 32.600 -0.896 0.000 1.646 283 M HN 0.338 nan 8.290 nan 0.000 0.434 284 K N 1.370 121.482 120.400 -0.481 0.000 2.556 284 K HA 0.836 5.158 4.320 0.003 0.000 0.274 284 K C -1.457 175.301 176.600 0.263 0.000 0.966 284 K CA -0.987 55.242 56.287 -0.098 0.000 0.865 284 K CB 2.256 34.707 32.500 -0.082 0.000 1.444 284 K HN 0.565 nan 8.250 nan 0.000 0.433 285 V N -1.799 118.387 119.914 0.454 0.000 3.001 285 V HA 0.805 4.927 4.120 0.003 0.000 0.314 285 V C -0.969 175.312 176.094 0.312 0.000 1.099 285 V CA -0.946 61.635 62.300 0.469 0.000 0.989 285 V CB 1.937 33.977 31.823 0.363 0.000 1.040 285 V HN 1.009 nan 8.190 nan 0.000 0.434 286 R N 2.240 122.785 120.500 0.074 0.000 2.561 286 R HA 0.533 4.875 4.340 0.003 0.000 0.266 286 R C -3.182 173.008 176.300 -0.182 0.000 1.091 286 R CA -1.689 54.244 56.100 -0.278 0.000 0.927 286 R CB 2.793 32.487 30.300 -1.010 0.000 1.240 286 R HN 0.627 nan 8.270 nan 0.000 0.449 287 P HA -0.042 nan 4.420 nan 0.000 0.261 287 P C -0.891 176.344 177.300 -0.109 0.000 1.173 287 P CA 0.445 63.485 63.100 -0.100 0.000 0.760 287 P CB 0.792 32.430 31.700 -0.103 0.000 0.783 288 A N 0.000 122.792 122.820 -0.047 0.000 2.254 288 A HA 0.000 4.322 4.320 0.003 0.000 0.244 288 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 288 A CB 0.000 19.012 19.000 0.020 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486