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 3pbb_1_B DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.576 177.584 -0.014 0.000 1.274 33 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 33 A CB 0.000 19.004 19.000 0.007 0.000 0.831 34 S N 1.790 117.447 115.700 -0.072 0.000 3.355 34 S HA 0.344 4.814 4.470 -0.000 0.000 0.293 34 S C 1.594 176.070 174.600 -0.208 0.000 1.197 34 S CA 0.455 58.558 58.200 -0.162 0.000 1.117 34 S CB 0.496 63.494 63.200 -0.337 0.000 1.587 34 S HN 0.963 nan 8.310 nan 0.000 0.536 35 A N 4.449 127.245 122.820 -0.040 0.000 1.930 35 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 35 A C 1.970 179.550 177.584 -0.006 0.000 1.175 35 A CA 1.032 53.073 52.037 0.006 0.000 0.627 35 A CB -0.653 18.396 19.000 0.082 0.000 0.815 35 A HN 0.984 nan 8.150 nan 0.000 0.443 36 W N 0.272 121.596 121.300 0.039 0.000 2.350 36 W HA -0.071 4.589 4.660 -0.000 0.000 0.289 36 W C -1.571 174.981 176.519 0.056 0.000 1.215 36 W CA 1.377 58.747 57.345 0.042 0.000 1.236 36 W CB -2.234 27.238 29.460 0.021 0.000 1.130 36 W HN 0.282 nan 8.180 nan 0.000 0.541 37 P HA -0.124 nan 4.420 nan 0.000 0.225 37 P C 1.074 178.286 177.300 -0.146 0.000 1.148 37 P CA 2.023 64.812 63.100 -0.517 0.000 0.779 37 P CB -0.274 31.033 31.700 -0.655 0.000 0.780 38 E N -0.385 119.762 120.200 -0.088 0.000 2.299 38 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 38 E C 1.684 178.274 176.600 -0.015 0.000 0.998 38 E CA 0.319 56.696 56.400 -0.037 0.000 0.851 38 E CB -0.237 29.494 29.700 0.051 0.000 0.795 38 E HN 0.392 nan 8.360 nan 0.000 0.492 39 E N 1.455 121.716 120.200 0.101 0.000 2.171 39 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 39 E C 1.956 178.632 176.600 0.128 0.000 0.997 39 E CA 1.543 58.047 56.400 0.174 0.000 0.810 39 E CB -0.062 29.760 29.700 0.203 0.000 0.738 39 E HN 0.248 nan 8.360 nan 0.000 0.467 40 K N 0.362 120.812 120.400 0.083 0.000 2.147 40 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 40 K C 1.442 178.111 176.600 0.116 0.000 1.049 40 K CA 1.747 58.112 56.287 0.130 0.000 0.936 40 K CB -0.254 32.320 32.500 0.124 0.000 0.722 40 K HN 0.059 nan 8.250 nan 0.000 0.446 41 N N 0.043 118.659 118.700 -0.140 0.000 2.149 41 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 41 N C 0.700 176.048 175.510 -0.271 0.000 1.019 41 N CA 1.508 54.352 53.050 -0.344 0.000 0.857 41 N CB -0.136 37.900 38.487 -0.751 0.000 0.997 41 N HN 0.283 nan 8.380 nan 0.000 0.426 42 Y N -1.185 119.217 120.300 0.170 0.000 2.467 42 Y HA 0.235 4.785 4.550 -0.000 0.000 0.250 42 Y C 0.240 176.228 175.900 0.146 0.000 1.155 42 Y CA -0.713 57.461 58.100 0.124 0.000 1.249 42 Y CB -0.845 37.667 38.460 0.087 0.000 1.146 42 Y HN 0.095 nan 8.280 nan 0.000 0.524 43 H N 2.076 121.277 119.070 0.218 0.000 2.848 43 H HA 0.221 4.777 4.556 -0.000 0.000 0.341 43 H C -0.225 175.224 175.328 0.202 0.000 1.060 43 H CA 0.142 56.289 56.048 0.166 0.000 1.444 43 H CB 0.584 30.402 29.762 0.092 0.000 1.446 43 H HN 0.039 nan 8.280 nan 0.000 0.583 44 Q N 5.735 125.329 119.800 -0.344 0.000 2.348 44 Q HA 0.334 4.673 4.340 -0.000 0.000 0.271 44 Q C -2.477 173.377 176.000 -0.242 0.000 1.067 44 Q CA -2.285 53.384 55.803 -0.224 0.000 0.839 44 Q CB 1.636 30.296 28.738 -0.129 0.000 1.354 44 Q HN 0.652 nan 8.270 nan 0.000 0.447 45 P HA 0.180 nan 4.420 nan 0.000 0.275 45 P C -1.117 176.051 177.300 -0.220 0.000 1.228 45 P CA -0.318 62.759 63.100 -0.040 0.000 0.786 45 P CB 0.619 32.340 31.700 0.037 0.000 0.927 46 A N 4.723 127.266 122.820 -0.462 0.000 2.650 46 A HA 0.356 4.676 4.320 -0.000 0.000 0.320 46 A C 0.627 178.068 177.584 -0.239 0.000 1.466 46 A CA -0.676 51.048 52.037 -0.522 0.000 1.099 46 A CB -1.011 17.463 19.000 -0.877 0.000 1.136 46 A HN 0.461 nan 8.150 nan 0.000 0.532 47 I N 2.599 123.075 120.570 -0.156 0.000 2.588 47 I HA 0.047 4.217 4.170 -0.000 0.000 0.283 47 I C 0.073 176.150 176.117 -0.066 0.000 1.119 47 I CA 0.147 61.396 61.300 -0.086 0.000 1.419 47 I CB 0.710 38.673 38.000 -0.063 0.000 1.394 47 I HN 0.458 nan 8.210 nan 0.000 0.562 48 L N 6.182 127.383 121.223 -0.037 0.000 2.326 48 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 48 L C 0.462 177.324 176.870 -0.013 0.000 1.092 48 L CA -0.720 54.106 54.840 -0.023 0.000 0.810 48 L CB 0.686 42.742 42.059 -0.005 0.000 1.153 48 L HN 0.695 nan 8.230 nan 0.000 0.439 49 N N 0.677 119.369 118.700 -0.014 0.000 2.294 49 N HA -0.020 4.720 4.740 -0.000 0.000 0.248 49 N C 0.761 176.270 175.510 -0.001 0.000 1.300 49 N CA -0.181 52.864 53.050 -0.008 0.000 0.925 49 N CB 0.688 39.169 38.487 -0.010 0.000 1.188 49 N HN 0.512 nan 8.380 nan 0.000 0.512 50 S N -0.999 114.701 115.700 0.000 0.000 2.383 50 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 50 S C 1.728 176.329 174.600 0.001 0.000 1.030 50 S CA 1.926 60.127 58.200 0.001 0.000 1.002 50 S CB -0.665 62.535 63.200 -0.000 0.000 0.829 50 S HN 0.783 nan 8.310 nan 0.000 0.467 51 S N 0.532 116.233 115.700 0.000 0.000 2.456 51 S HA 0.316 4.786 4.470 -0.000 0.000 0.224 51 S C 2.055 176.658 174.600 0.005 0.000 1.035 51 S CA 0.742 58.943 58.200 0.001 0.000 0.940 51 S CB -0.472 62.728 63.200 0.000 0.000 0.799 51 S HN 0.534 nan 8.310 nan 0.000 0.508 52 A N 2.691 125.514 122.820 0.004 0.000 1.892 52 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 52 A C 2.281 179.873 177.584 0.014 0.000 1.188 52 A CA 1.733 53.775 52.037 0.008 0.000 0.631 52 A CB -1.106 17.896 19.000 0.004 0.000 0.822 52 A HN 0.577 nan 8.150 nan 0.000 0.447 53 L N -0.412 120.819 121.223 0.013 0.000 2.042 53 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 53 L C 2.839 179.719 176.870 0.017 0.000 1.076 53 L CA 2.061 56.912 54.840 0.019 0.000 0.749 53 L CB -0.663 41.406 42.059 0.017 0.000 0.893 53 L HN 0.583 nan 8.230 nan 0.000 0.432 54 R N -0.471 120.035 120.500 0.010 0.000 2.148 54 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 54 R C 2.075 178.384 176.300 0.015 0.000 1.103 54 R CA 0.785 56.891 56.100 0.009 0.000 0.983 54 R CB -0.457 29.844 30.300 0.002 0.000 0.874 54 R HN 0.401 nan 8.270 nan 0.000 0.451 55 Q N 1.003 120.813 119.800 0.016 0.000 1.993 55 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 55 Q C 2.275 178.292 176.000 0.028 0.000 0.984 55 Q CA 1.354 57.169 55.803 0.020 0.000 0.837 55 Q CB -0.155 28.594 28.738 0.019 0.000 0.902 55 Q HN 0.322 nan 8.270 nan 0.000 0.423 56 I N 1.181 121.770 120.570 0.033 0.000 2.113 56 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 56 I C 2.433 178.577 176.117 0.045 0.000 1.064 56 I CA 1.723 63.049 61.300 0.043 0.000 1.320 56 I CB -1.895 36.135 38.000 0.049 0.000 1.028 56 I HN 0.100 nan 8.210 nan 0.000 0.406 57 A N -0.018 122.825 122.820 0.039 0.000 1.978 57 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 57 A C 2.248 179.854 177.584 0.038 0.000 1.170 57 A CA 1.728 53.789 52.037 0.040 0.000 0.636 57 A CB -0.663 18.355 19.000 0.029 0.000 0.810 57 A HN 0.565 nan 8.150 nan 0.000 0.448 58 E N -1.035 119.184 120.200 0.031 0.000 2.371 58 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 58 E C 1.846 178.467 176.600 0.035 0.000 1.012 58 E CA 0.354 56.772 56.400 0.029 0.000 0.860 58 E CB -0.151 29.562 29.700 0.022 0.000 0.811 58 E HN 0.615 nan 8.360 nan 0.000 0.502 59 G N 0.630 109.454 108.800 0.040 0.000 2.744 59 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.211 59 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.211 59 G C 0.602 175.532 174.900 0.051 0.000 1.143 59 G CA 0.403 45.529 45.100 0.044 0.000 0.788 59 G HN 0.077 nan 8.290 nan 0.000 0.534 60 T N -0.759 113.828 114.554 0.055 0.000 2.856 60 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 60 T C -0.813 173.926 174.700 0.064 0.000 1.008 60 T CA -0.455 61.683 62.100 0.064 0.000 0.997 60 T CB 1.660 70.572 68.868 0.073 0.000 0.992 60 T HN -0.011 nan 8.240 nan 0.000 0.454 61 S N 4.536 120.278 115.700 0.070 0.000 2.733 61 S HA 0.327 4.797 4.470 -0.000 0.000 0.307 61 S C 1.033 175.691 174.600 0.097 0.000 1.127 61 S CA -0.786 57.456 58.200 0.071 0.000 1.097 61 S CB 0.508 63.744 63.200 0.061 0.000 1.003 61 S HN 0.698 nan 8.310 nan 0.000 0.477 62 I N 5.618 126.251 120.570 0.106 0.000 2.264 62 I HA -0.119 4.050 4.170 -0.000 0.000 0.248 62 I C 2.391 178.626 176.117 0.197 0.000 1.111 62 I CA 2.412 63.810 61.300 0.164 0.000 1.382 62 I CB -0.334 37.754 38.000 0.148 0.000 1.060 62 I HN 0.829 nan 8.210 nan 0.000 0.418 63 S N -0.521 115.243 115.700 0.107 0.000 2.406 63 S HA -0.103 4.366 4.470 -0.000 0.000 0.228 63 S C 1.880 176.564 174.600 0.140 0.000 1.020 63 S CA 0.751 59.005 58.200 0.090 0.000 0.965 63 S CB -0.483 62.725 63.200 0.013 0.000 0.798 63 S HN 0.452 nan 8.310 nan 0.000 0.488 64 E N 1.391 121.660 120.200 0.114 0.000 2.047 64 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 64 E C 2.016 178.691 176.600 0.125 0.000 0.987 64 E CA 1.035 57.497 56.400 0.104 0.000 0.799 64 E CB -0.563 29.181 29.700 0.074 0.000 0.752 64 E HN 0.602 nan 8.360 nan 0.000 0.449 65 M N -0.298 119.386 119.600 0.139 0.000 2.080 65 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 65 M C 2.159 178.553 176.300 0.157 0.000 1.068 65 M CA 1.585 56.961 55.300 0.127 0.000 1.109 65 M CB -0.312 32.364 32.600 0.126 0.000 1.342 65 M HN 0.220 nan 8.290 nan 0.000 0.405 66 W N 0.999 122.313 121.300 0.023 0.000 2.335 66 W HA -0.276 4.384 4.660 -0.000 0.000 0.311 66 W C 2.256 178.780 176.519 0.008 0.000 1.213 66 W CA 2.126 59.480 57.345 0.015 0.000 1.274 66 W CB -0.604 28.864 29.460 0.012 0.000 1.148 66 W HN 0.483 nan 8.180 nan 0.000 0.498 67 Q N -0.711 119.255 119.800 0.276 0.000 2.204 67 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 67 Q C 1.529 177.585 176.000 0.093 0.000 0.946 67 Q CA 1.025 56.932 55.803 0.173 0.000 0.859 67 Q CB -0.022 28.799 28.738 0.139 0.000 0.946 67 Q HN 0.143 nan 8.270 nan 0.000 0.474 68 N N -0.043 118.714 118.700 0.096 0.000 2.368 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 68 N C 0.435 176.038 175.510 0.155 0.000 1.076 68 N CA 0.610 53.718 53.050 0.097 0.000 0.889 68 N CB 0.503 39.037 38.487 0.078 0.000 1.040 68 N HN 0.239 nan 8.380 nan 0.000 0.463 69 D N 0.150 120.618 120.400 0.113 0.000 2.525 69 D HA 0.036 4.676 4.640 -0.000 0.000 0.248 69 D C 1.861 178.203 176.300 0.070 0.000 1.000 69 D CA 0.024 54.115 54.000 0.152 0.000 0.923 69 D CB 0.351 41.188 40.800 0.061 0.000 1.101 69 D HN 0.022 nan 8.370 nan 0.000 0.493 70 L N 1.378 122.556 121.223 -0.074 0.000 2.034 70 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 70 L C 2.236 178.964 176.870 -0.238 0.000 1.074 70 L CA 1.709 56.417 54.840 -0.220 0.000 0.748 70 L CB -0.659 41.113 42.059 -0.477 0.000 0.905 70 L HN -0.144 nan 8.230 nan 0.000 0.439 71 Q N -0.280 119.396 119.800 -0.207 0.000 2.152 71 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 71 Q C -0.494 175.390 176.000 -0.194 0.000 0.985 71 Q CA 2.165 57.869 55.803 -0.164 0.000 0.863 71 Q CB -1.061 27.647 28.738 -0.050 0.000 0.904 71 Q HN 0.473 nan 8.270 nan 0.000 0.422 72 P HA -0.108 nan 4.420 nan 0.000 0.223 72 P C 0.704 177.782 177.300 -0.370 0.000 1.151 72 P CA 1.030 63.892 63.100 -0.397 0.000 0.787 72 P CB 0.087 31.321 31.700 -0.776 0.000 0.788 73 L N -1.605 119.428 121.223 -0.317 0.000 2.558 73 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 73 L C 0.983 177.771 176.870 -0.136 0.000 1.128 73 L CA 0.113 54.842 54.840 -0.185 0.000 0.868 73 L CB -0.311 41.682 42.059 -0.110 0.000 1.006 73 L HN -0.069 nan 8.230 nan 0.000 0.454 74 L N 2.734 123.863 121.223 -0.157 0.000 2.533 74 L HA 0.248 4.588 4.340 -0.000 0.000 0.239 74 L C -0.108 176.693 176.870 -0.114 0.000 1.376 74 L CA 0.065 54.819 54.840 -0.143 0.000 1.240 74 L CB -0.660 41.308 42.059 -0.151 0.000 1.487 74 L HN 0.200 nan 8.230 nan 0.000 0.419 75 I N -3.933 116.582 120.570 -0.092 0.000 3.095 75 I HA 0.425 4.595 4.170 -0.000 0.000 0.310 75 I C -0.220 175.875 176.117 -0.036 0.000 1.196 75 I CA -1.077 60.183 61.300 -0.067 0.000 0.985 75 I CB 1.772 39.733 38.000 -0.064 0.000 1.250 75 I HN -0.050 nan 8.210 nan 0.000 0.446 76 E N 3.168 123.361 120.200 -0.012 0.000 2.498 76 E HA 0.054 4.404 4.350 -0.000 0.000 0.252 76 E C -0.436 176.148 176.600 -0.027 0.000 1.025 76 E CA 0.174 56.604 56.400 0.050 0.000 0.938 76 E CB 0.480 30.235 29.700 0.091 0.000 0.947 76 E HN 0.554 nan 8.360 nan 0.000 0.478 77 R N 3.410 123.923 120.500 0.023 0.000 2.648 77 R HA 0.098 4.438 4.340 -0.000 0.000 0.341 77 R C -0.711 175.598 176.300 0.016 0.000 1.154 77 R CA -0.602 55.477 56.100 -0.034 0.000 1.228 77 R CB -0.439 29.893 30.300 0.053 0.000 1.311 77 R HN 0.340 nan 8.270 nan 0.000 0.659 78 Y N -0.650 119.702 120.300 0.087 0.000 2.426 78 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 78 Y C -2.213 173.662 175.900 -0.041 0.000 1.256 78 Y CA -2.951 55.168 58.100 0.033 0.000 1.451 78 Y CB -0.275 38.201 38.460 0.026 0.000 1.342 78 Y HN -0.004 nan 8.280 nan 0.000 0.600 79 P HA 0.064 nan 4.420 nan 0.000 0.264 79 P C 0.769 178.020 177.300 -0.082 0.000 1.183 79 P CA 2.233 65.311 63.100 -0.037 0.000 0.763 79 P CB 0.642 32.285 31.700 -0.094 0.000 0.807 80 G N 1.848 110.569 108.800 -0.132 0.000 2.212 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.266 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.266 80 G C 0.493 175.321 174.900 -0.119 0.000 0.978 80 G CA 0.453 45.480 45.100 -0.121 0.000 0.632 80 G HN 0.786 nan 8.290 nan 0.000 0.537 81 S N 0.447 116.008 115.700 -0.232 0.000 2.624 81 S HA 0.609 5.079 4.470 -0.000 0.000 0.263 81 S C -0.435 174.067 174.600 -0.163 0.000 1.287 81 S CA -0.343 57.647 58.200 -0.350 0.000 0.990 81 S CB 1.943 64.576 63.200 -0.946 0.000 0.950 81 S HN 0.083 nan 8.310 nan 0.000 0.561 82 P HA 0.067 nan 4.420 nan 0.000 0.219 82 P C 1.670 178.974 177.300 0.007 0.000 1.150 82 P CA 1.454 64.539 63.100 -0.026 0.000 0.814 82 P CB -0.705 30.977 31.700 -0.029 0.000 0.787 83 G N 0.179 108.934 108.800 -0.075 0.000 2.442 83 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 83 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 83 G C 1.916 176.817 174.900 0.001 0.000 1.141 83 G CA 1.163 46.231 45.100 -0.054 0.000 0.763 83 G HN 0.361 nan 8.290 nan 0.000 0.554 84 S N -0.619 115.076 115.700 -0.008 0.000 2.356 84 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 84 S C 2.121 176.822 174.600 0.169 0.000 1.032 84 S CA 1.636 59.905 58.200 0.114 0.000 1.005 84 S CB -0.520 62.715 63.200 0.058 0.000 0.867 84 S HN 0.499 nan 8.310 nan 0.000 0.449 85 Y N 1.981 122.288 120.300 0.011 0.000 2.165 85 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 85 Y C 2.427 178.319 175.900 -0.012 0.000 1.155 85 Y CA 1.498 59.599 58.100 0.000 0.000 1.164 85 Y CB -0.920 37.525 38.460 -0.026 0.000 0.978 85 Y HN 0.332 nan 8.280 nan 0.000 0.513 86 A N 0.318 123.130 122.820 -0.013 0.000 1.898 86 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 86 A C 2.430 179.945 177.584 -0.115 0.000 1.181 86 A CA 1.737 53.720 52.037 -0.090 0.000 0.620 86 A CB -1.503 17.490 19.000 -0.012 0.000 0.819 86 A HN 0.597 nan 8.150 nan 0.000 0.442 87 A N -0.104 122.683 122.820 -0.054 0.000 1.883 87 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 87 A C 2.256 179.729 177.584 -0.184 0.000 1.186 87 A CA 1.953 53.966 52.037 -0.040 0.000 0.624 87 A CB -0.526 18.542 19.000 0.113 0.000 0.822 87 A HN 0.575 nan 8.150 nan 0.000 0.444 88 R N -0.620 119.722 120.500 -0.263 0.000 2.073 88 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 88 R C 2.399 178.446 176.300 -0.422 0.000 1.134 88 R CA 1.793 57.613 56.100 -0.468 0.000 0.952 88 R CB -0.352 29.733 30.300 -0.358 0.000 0.850 88 R HN 0.679 nan 8.270 nan 0.000 0.433 89 Q N -0.803 118.738 119.800 -0.432 0.000 2.096 89 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 89 Q C 2.128 177.980 176.000 -0.246 0.000 0.982 89 Q CA 1.761 57.338 55.803 -0.377 0.000 0.850 89 Q CB -0.296 28.201 28.738 -0.400 0.000 0.901 89 Q HN 0.592 nan 8.270 nan 0.000 0.422 90 H N 0.502 119.401 119.070 -0.286 0.000 2.326 90 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 90 H C 2.008 177.165 175.328 -0.284 0.000 1.081 90 H CA 1.326 57.233 56.048 -0.235 0.000 1.334 90 H CB 0.030 29.676 29.762 -0.193 0.000 1.385 90 H HN 0.206 nan 8.280 nan 0.000 0.504 91 I N 0.550 120.844 120.570 -0.460 0.000 2.179 91 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 91 I C 2.855 178.631 176.117 -0.568 0.000 1.088 91 I CA 1.287 62.199 61.300 -0.647 0.000 1.357 91 I CB -0.193 37.267 38.000 -0.900 0.000 1.051 91 I HN 0.283 nan 8.210 nan 0.000 0.409 92 M N -0.398 118.928 119.600 -0.457 0.000 2.117 92 M HA -0.263 4.217 4.480 -0.000 0.000 0.262 92 M C 2.374 178.508 176.300 -0.277 0.000 1.065 92 M CA 1.877 56.973 55.300 -0.339 0.000 1.114 92 M CB -0.361 32.080 32.600 -0.265 0.000 1.361 92 M HN 0.163 nan 8.290 nan 0.000 0.408 93 Q N -0.335 119.303 119.800 -0.269 0.000 2.096 93 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 93 Q C 2.141 178.005 176.000 -0.226 0.000 0.982 93 Q CA 1.408 57.087 55.803 -0.207 0.000 0.850 93 Q CB -0.022 28.614 28.738 -0.170 0.000 0.901 93 Q HN 0.277 nan 8.270 nan 0.000 0.422 94 R N -0.006 120.287 120.500 -0.344 0.000 2.115 94 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 94 R C 2.084 178.234 176.300 -0.249 0.000 1.111 94 R CA 1.016 56.928 56.100 -0.314 0.000 0.976 94 R CB -0.433 29.594 30.300 -0.455 0.000 0.870 94 R HN 0.375 nan 8.270 nan 0.000 0.445 95 I N 0.634 121.024 120.570 -0.299 0.000 2.353 95 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 95 I C 2.242 178.267 176.117 -0.154 0.000 1.119 95 I CA 1.048 62.157 61.300 -0.319 0.000 1.417 95 I CB -0.120 37.616 38.000 -0.439 0.000 1.078 95 I HN 0.137 nan 8.210 nan 0.000 0.421 96 Q N 0.397 120.129 119.800 -0.115 0.000 2.291 96 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 96 Q C 2.108 178.104 176.000 -0.007 0.000 0.970 96 Q CA 0.931 56.713 55.803 -0.035 0.000 0.876 96 Q CB -0.100 28.606 28.738 -0.053 0.000 0.935 96 Q HN 0.479 nan 8.270 nan 0.000 0.455 97 R N 0.130 120.611 120.500 -0.032 0.000 2.280 97 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 97 R C 0.062 176.378 176.300 0.027 0.000 1.043 97 R CA 0.178 56.272 56.100 -0.010 0.000 1.006 97 R CB -0.195 30.087 30.300 -0.030 0.000 0.885 97 R HN 0.095 nan 8.270 nan 0.000 0.467 98 L N 1.668 122.927 121.223 0.061 0.000 2.375 98 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 98 L C 1.343 178.290 176.870 0.127 0.000 1.107 98 L CA -0.555 54.356 54.840 0.117 0.000 0.806 98 L CB 1.326 43.509 42.059 0.208 0.000 1.146 98 L HN 0.133 nan 8.230 nan 0.000 0.447 99 Q N 1.810 121.670 119.800 0.100 0.000 2.079 99 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 99 Q C 0.815 176.848 176.000 0.055 0.000 0.974 99 Q CA 1.037 56.879 55.803 0.066 0.000 0.840 99 Q CB -0.092 28.673 28.738 0.045 0.000 0.898 99 Q HN 0.800 nan 8.270 nan 0.000 0.430 100 A N 1.839 124.697 122.820 0.064 0.000 2.492 100 A HA -0.059 4.261 4.320 -0.000 0.000 0.236 100 A C 0.004 177.540 177.584 -0.080 0.000 1.078 100 A CA 0.022 52.021 52.037 -0.063 0.000 0.773 100 A CB 0.152 19.049 19.000 -0.172 0.000 1.023 100 A HN 0.156 nan 8.150 nan 0.000 0.504 101 D N 1.110 121.398 120.400 -0.186 0.000 3.057 101 D HA 0.199 4.838 4.640 -0.000 0.000 0.246 101 D C -0.809 175.433 176.300 -0.096 0.000 1.238 101 D CA -0.266 53.676 54.000 -0.096 0.000 0.949 101 D CB -0.553 40.191 40.800 -0.094 0.000 1.086 101 D HN 0.407 nan 8.370 nan 0.000 0.487 102 W N 1.184 122.487 121.300 0.006 0.000 2.308 102 W HA 0.213 4.873 4.660 -0.000 0.000 0.324 102 W C 0.140 176.659 176.519 0.000 0.000 1.387 102 W CA -0.759 56.589 57.345 0.005 0.000 1.250 102 W CB 0.777 30.237 29.460 0.000 0.000 1.257 102 W HN -0.100 nan 8.180 nan 0.000 0.554 103 V N 6.457 126.519 119.914 0.246 0.000 2.364 103 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 103 V C 0.134 176.315 176.094 0.145 0.000 1.036 103 V CA -0.849 61.541 62.300 0.150 0.000 0.880 103 V CB 0.398 32.276 31.823 0.092 0.000 0.991 103 V HN 0.339 nan 8.190 nan 0.000 0.460 104 L N 4.957 126.237 121.223 0.096 0.000 2.289 104 L HA 0.596 4.936 4.340 -0.000 0.000 0.285 104 L C 0.122 177.018 176.870 0.043 0.000 1.049 104 L CA 0.050 54.921 54.840 0.052 0.000 0.804 104 L CB 1.427 43.487 42.059 0.002 0.000 1.195 104 L HN 0.702 nan 8.230 nan 0.000 0.428 105 E N 3.737 123.964 120.200 0.045 0.000 2.272 105 E HA 0.452 4.802 4.350 -0.000 0.000 0.269 105 E C -1.425 175.213 176.600 0.063 0.000 0.877 105 E CA -0.796 55.638 56.400 0.056 0.000 0.755 105 E CB 1.857 31.595 29.700 0.064 0.000 1.192 105 E HN 0.309 nan 8.360 nan 0.000 0.422 106 I N 3.394 124.009 120.570 0.075 0.000 2.354 106 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 106 I C -0.370 175.840 176.117 0.155 0.000 0.989 106 I CA -0.728 60.635 61.300 0.104 0.000 1.188 106 I CB 1.105 39.153 38.000 0.079 0.000 1.342 106 I HN 0.585 nan 8.210 nan 0.000 0.457 107 D N 5.354 125.885 120.400 0.218 0.000 2.456 107 D HA 0.283 4.923 4.640 -0.000 0.000 0.219 107 D C -0.608 175.919 176.300 0.379 0.000 1.126 107 D CA 0.004 54.179 54.000 0.292 0.000 0.890 107 D CB 0.704 41.698 40.800 0.323 0.000 1.025 107 D HN 0.414 nan 8.370 nan 0.000 0.511 108 T N 4.051 118.782 114.554 0.296 0.000 2.824 108 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 108 T C -0.450 174.399 174.700 0.248 0.000 0.995 108 T CA -0.501 61.722 62.100 0.205 0.000 1.009 108 T CB 0.526 69.463 68.868 0.115 0.000 0.955 108 T HN 0.365 nan 8.240 nan 0.000 0.452 109 F N 0.766 120.725 119.950 0.015 0.000 2.817 109 F HA 0.775 5.302 4.527 -0.000 0.000 0.317 109 F C -2.543 173.317 175.800 0.100 0.000 1.168 109 F CA -1.705 56.276 58.000 -0.033 0.000 0.911 109 F CB 0.551 39.285 39.000 -0.442 0.000 1.337 109 F HN 0.237 nan 8.300 nan 0.000 0.464 110 L N 1.969 123.346 121.223 0.256 0.000 2.317 110 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 110 L C -0.202 176.926 176.870 0.429 0.000 1.024 110 L CA -0.268 54.759 54.840 0.311 0.000 0.810 110 L CB 1.420 43.735 42.059 0.426 0.000 1.240 110 L HN 0.889 nan 8.230 nan 0.000 0.427 111 S N 1.786 117.579 115.700 0.156 0.000 2.564 111 S HA 0.518 4.988 4.470 -0.000 0.000 0.274 111 S C -0.964 173.222 174.600 -0.691 0.000 1.124 111 S CA -0.636 57.463 58.200 -0.167 0.000 0.869 111 S CB 1.525 64.832 63.200 0.178 0.000 1.105 111 S HN 0.543 nan 8.310 nan 0.000 0.472 112 Q N 2.078 121.331 119.800 -0.912 0.000 2.311 112 Q HA 0.450 4.790 4.340 -0.000 0.000 0.272 112 Q C 0.217 176.068 176.000 -0.247 0.000 1.012 112 Q CA 0.563 55.990 55.803 -0.627 0.000 0.891 112 Q CB 0.544 29.075 28.738 -0.344 0.000 1.201 112 Q HN 0.817 nan 8.270 nan 0.000 0.391 113 T N 0.524 114.937 114.554 -0.235 0.000 2.773 113 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 113 T C -2.079 172.513 174.700 -0.179 0.000 1.011 113 T CA -1.752 60.174 62.100 -0.290 0.000 1.014 113 T CB 1.255 69.697 68.868 -0.709 0.000 1.293 113 T HN 0.394 nan 8.240 nan 0.000 0.554 114 P HA 0.148 nan 4.420 nan 0.000 0.233 114 P C -0.239 176.966 177.300 -0.159 0.000 1.167 114 P CA 0.563 63.536 63.100 -0.211 0.000 0.770 114 P CB -0.136 31.377 31.700 -0.312 0.000 0.837 115 Y N -0.165 120.170 120.300 0.059 0.000 2.801 115 Y HA 0.522 5.072 4.550 -0.000 0.000 0.318 115 Y C 1.519 177.441 175.900 0.036 0.000 1.073 115 Y CA -0.356 57.781 58.100 0.062 0.000 1.360 115 Y CB -0.366 38.155 38.460 0.102 0.000 1.220 115 Y HN -0.069 nan 8.280 nan 0.000 0.536 116 G N -0.656 108.224 108.800 0.133 0.000 2.685 116 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.387 116 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.387 116 G C -1.091 173.861 174.900 0.086 0.000 1.324 116 G CA -1.221 43.951 45.100 0.120 0.000 0.878 116 G HN 0.109 nan 8.290 nan 0.000 0.527 117 Y N 1.903 122.216 120.300 0.022 0.000 2.442 117 Y HA 0.549 5.099 4.550 -0.000 0.000 0.330 117 Y C 1.344 177.234 175.900 -0.017 0.000 1.129 117 Y CA 0.406 58.517 58.100 0.018 0.000 1.365 117 Y CB 0.603 39.077 38.460 0.023 0.000 1.233 117 Y HN 0.576 nan 8.280 nan 0.000 0.529 118 R N 1.749 122.254 120.500 0.009 0.000 2.888 118 R HA 0.420 4.760 4.340 -0.000 0.000 0.264 118 R C -1.008 175.140 176.300 -0.254 0.000 1.045 118 R CA -1.169 54.839 56.100 -0.153 0.000 0.962 118 R CB 1.606 31.691 30.300 -0.358 0.000 1.210 118 R HN 0.529 nan 8.270 nan 0.000 0.479 119 S N 0.560 116.022 115.700 -0.397 0.000 2.489 119 S HA 0.743 5.213 4.470 -0.000 0.000 0.291 119 S C -1.126 173.078 174.600 -0.661 0.000 1.151 119 S CA -0.407 57.575 58.200 -0.363 0.000 1.082 119 S CB 0.203 63.286 63.200 -0.194 0.000 1.019 119 S HN 0.316 nan 8.310 nan 0.000 0.492 120 F N 1.687 121.305 119.950 -0.554 0.000 2.588 120 F HA 0.541 5.068 4.527 -0.000 0.000 0.314 120 F C 0.212 175.785 175.800 -0.378 0.000 1.069 120 F CA -0.714 56.990 58.000 -0.493 0.000 0.931 120 F CB 2.569 41.110 39.000 -0.765 0.000 1.260 120 F HN 0.423 nan 8.300 nan 0.000 0.465 121 S N 2.197 118.011 115.700 0.190 0.000 2.746 121 S HA 0.323 4.793 4.470 -0.000 0.000 0.273 121 S C -1.002 173.871 174.600 0.456 0.000 1.172 121 S CA -0.905 57.461 58.200 0.277 0.000 1.116 121 S CB 0.508 63.849 63.200 0.234 0.000 1.057 121 S HN 0.434 nan 8.310 nan 0.000 0.483 122 N N 2.457 121.444 118.700 0.479 0.000 2.530 122 N HA 0.330 5.070 4.740 -0.000 0.000 0.273 122 N C -0.455 175.237 175.510 0.303 0.000 1.173 122 N CA 0.004 53.339 53.050 0.474 0.000 0.967 122 N CB 0.807 39.567 38.487 0.455 0.000 1.109 122 N HN 0.518 nan 8.380 nan 0.000 0.453 123 I N 3.015 123.735 120.570 0.250 0.000 2.312 123 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 123 I C -0.082 176.115 176.117 0.135 0.000 1.008 123 I CA -0.535 60.823 61.300 0.097 0.000 1.226 123 I CB 0.524 38.457 38.000 -0.111 0.000 1.371 123 I HN 0.214 nan 8.210 nan 0.000 0.468 124 I N 5.186 125.804 120.570 0.080 0.000 2.441 124 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 124 I C 0.134 176.287 176.117 0.059 0.000 0.994 124 I CA -0.165 61.163 61.300 0.047 0.000 1.144 124 I CB 1.945 39.962 38.000 0.028 0.000 1.314 124 I HN 0.446 nan 8.210 nan 0.000 0.445 125 S N 3.732 119.474 115.700 0.071 0.000 2.779 125 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 125 S C -0.821 173.984 174.600 0.342 0.000 1.150 125 S CA -0.354 57.929 58.200 0.138 0.000 1.057 125 S CB 0.682 63.850 63.200 -0.053 0.000 1.021 125 S HN 0.628 nan 8.310 nan 0.000 0.485 126 T N 5.544 120.313 114.554 0.358 0.000 2.841 126 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 126 T C -0.525 174.268 174.700 0.155 0.000 1.000 126 T CA -0.565 61.674 62.100 0.232 0.000 0.977 126 T CB 1.067 69.936 68.868 0.003 0.000 0.979 126 T HN 0.563 nan 8.240 nan 0.000 0.446 127 L N 2.948 124.119 121.223 -0.086 0.000 2.312 127 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 127 L C 0.056 176.925 176.870 -0.002 0.000 1.070 127 L CA -0.913 53.783 54.840 -0.240 0.000 0.805 127 L CB 0.297 42.042 42.059 -0.523 0.000 1.174 127 L HN 0.791 nan 8.230 nan 0.000 0.434 128 N N 1.454 120.147 118.700 -0.013 0.000 2.608 128 N HA -0.163 4.577 4.740 -0.000 0.000 0.273 128 N C -2.377 173.253 175.510 0.201 0.000 1.133 128 N CA 0.013 53.093 53.050 0.049 0.000 0.726 128 N CB -0.862 37.617 38.487 -0.013 0.000 0.890 128 N HN 0.464 nan 8.380 nan 0.000 0.548 129 P HA -0.177 nan 4.420 nan 0.000 0.218 129 P C 1.473 178.922 177.300 0.247 0.000 1.149 129 P CA 1.426 64.613 63.100 0.144 0.000 0.817 129 P CB 0.099 31.846 31.700 0.077 0.000 0.785 130 T N -3.751 110.886 114.554 0.139 0.000 3.113 130 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 130 T C 0.957 175.660 174.700 0.005 0.000 1.131 130 T CA -0.042 62.091 62.100 0.055 0.000 1.074 130 T CB -0.908 67.944 68.868 -0.027 0.000 0.944 130 T HN 0.038 nan 8.240 nan 0.000 0.516 131 A N 1.722 124.590 122.820 0.079 0.000 2.566 131 A HA 0.196 4.516 4.320 -0.000 0.000 0.245 131 A C 1.412 178.969 177.584 -0.045 0.000 1.056 131 A CA -0.084 51.893 52.037 -0.101 0.000 0.757 131 A CB 0.124 18.944 19.000 -0.299 0.000 0.979 131 A HN 0.523 nan 8.150 nan 0.000 0.508 132 K N 1.608 121.836 120.400 -0.288 0.000 2.057 132 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 132 K C 0.572 177.109 176.600 -0.105 0.000 1.050 132 K CA 1.138 57.165 56.287 -0.432 0.000 0.935 132 K CB -0.002 31.900 32.500 -0.998 0.000 0.715 132 K HN 0.719 nan 8.250 nan 0.000 0.439 133 R N 0.295 120.696 120.500 -0.165 0.000 2.604 133 R HA 0.339 4.679 4.340 -0.000 0.000 0.287 133 R C -1.005 175.123 176.300 -0.287 0.000 0.970 133 R CA -0.522 55.569 56.100 -0.015 0.000 0.946 133 R CB 1.503 31.807 30.300 0.007 0.000 1.127 133 R HN 0.115 nan 8.270 nan 0.000 0.473 134 H N 0.489 119.570 119.070 0.017 0.000 2.865 134 H HA 0.241 4.797 4.556 -0.000 0.000 0.362 134 H C -1.260 174.011 175.328 -0.094 0.000 1.114 134 H CA -0.858 55.169 56.048 -0.036 0.000 1.208 134 H CB 1.591 31.328 29.762 -0.042 0.000 1.727 134 H HN 0.238 nan 8.280 nan 0.000 0.534 135 L N 3.213 124.408 121.223 -0.047 0.000 2.380 135 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 135 L C -1.008 175.787 176.870 -0.124 0.000 1.138 135 L CA -0.100 54.594 54.840 -0.245 0.000 0.832 135 L CB 0.485 42.289 42.059 -0.425 0.000 1.124 135 L HN 0.465 nan 8.230 nan 0.000 0.454 136 V N 6.459 126.270 119.914 -0.172 0.000 2.487 136 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 136 V C -0.076 175.915 176.094 -0.170 0.000 1.028 136 V CA -0.661 61.547 62.300 -0.153 0.000 0.860 136 V CB 1.446 33.155 31.823 -0.189 0.000 0.991 136 V HN 0.621 nan 8.190 nan 0.000 0.427 137 L N 4.025 125.150 121.223 -0.163 0.000 2.334 137 L HA 0.985 5.325 4.340 -0.000 0.000 0.276 137 L C 0.047 176.762 176.870 -0.259 0.000 1.014 137 L CA -0.525 54.211 54.840 -0.175 0.000 0.815 137 L CB 1.865 43.838 42.059 -0.143 0.000 1.268 137 L HN 0.779 nan 8.230 nan 0.000 0.428 138 A N 1.786 124.484 122.820 -0.202 0.000 2.587 138 A HA 0.890 5.210 4.320 -0.000 0.000 0.293 138 A C -0.802 176.746 177.584 -0.060 0.000 1.087 138 A CA -0.497 51.403 52.037 -0.229 0.000 0.692 138 A CB 1.823 20.760 19.000 -0.104 0.000 1.291 138 A HN 0.975 nan 8.150 nan 0.000 0.407 139 C N -0.750 118.537 119.300 -0.022 0.000 3.293 139 C HA 0.917 5.376 4.460 -0.000 0.000 0.362 139 C C -0.683 174.549 174.990 0.404 0.000 1.539 139 C CA -0.565 58.572 59.018 0.199 0.000 1.201 139 C CB 0.568 28.357 27.740 0.083 0.000 1.770 139 C HN 1.579 nan 8.230 nan 0.000 0.440 140 H N -0.823 118.478 119.070 0.385 0.000 2.457 140 H HA 0.640 5.196 4.556 -0.000 0.000 0.335 140 H C -0.086 175.481 175.328 0.400 0.000 1.115 140 H CA -0.245 56.061 56.048 0.431 0.000 1.219 140 H CB 0.799 30.788 29.762 0.378 0.000 1.471 140 H HN 0.867 nan 8.280 nan 0.000 0.491 141 Y N 0.973 121.480 120.300 0.345 0.000 2.478 141 Y HA 0.149 4.699 4.550 -0.000 0.000 0.261 141 Y C -0.106 175.941 175.900 0.245 0.000 1.127 141 Y CA -0.688 57.542 58.100 0.216 0.000 1.288 141 Y CB -0.007 38.560 38.460 0.178 0.000 1.084 141 Y HN 0.670 nan 8.280 nan 0.000 0.530 142 D N 2.037 122.422 120.400 -0.026 0.000 2.368 142 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 142 D C -0.070 176.426 176.300 0.328 0.000 1.169 142 D CA 0.289 54.343 54.000 0.089 0.000 0.906 142 D CB 1.588 42.450 40.800 0.103 0.000 1.187 142 D HN 0.334 nan 8.370 nan 0.000 0.435 143 S N -0.665 115.213 115.700 0.297 0.000 2.607 143 S HA 0.392 4.862 4.470 -0.000 0.000 0.303 143 S C -0.168 174.663 174.600 0.385 0.000 1.086 143 S CA -1.146 57.297 58.200 0.405 0.000 0.995 143 S CB 2.012 65.426 63.200 0.357 0.000 1.084 143 S HN 0.591 nan 8.310 nan 0.000 0.507 144 K N 1.004 121.633 120.400 0.382 0.000 2.350 144 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 144 K C -0.932 175.648 176.600 -0.033 0.000 1.027 144 K CA -0.469 55.817 56.287 -0.002 0.000 0.969 144 K CB 0.204 32.425 32.500 -0.466 0.000 0.954 144 K HN 0.728 nan 8.250 nan 0.000 0.474 145 Y N 4.619 124.745 120.300 -0.290 0.000 2.465 145 Y HA 0.195 4.744 4.550 -0.000 0.000 0.331 145 Y C -1.307 174.268 175.900 -0.543 0.000 1.102 145 Y CA 0.165 58.048 58.100 -0.363 0.000 1.358 145 Y CB 0.288 38.376 38.460 -0.619 0.000 1.213 145 Y HN 0.418 nan 8.280 nan 0.000 0.525 146 F N 3.607 122.981 119.950 -0.960 0.000 2.565 146 F HA 0.370 4.897 4.527 -0.000 0.000 0.313 146 F C 0.157 175.426 175.800 -0.885 0.000 1.091 146 F CA -0.934 56.598 58.000 -0.780 0.000 0.915 146 F CB 1.761 40.554 39.000 -0.345 0.000 1.208 146 F HN 0.541 nan 8.300 nan 0.000 0.453 147 S N 0.022 115.549 115.700 -0.289 0.000 2.589 147 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 147 S C -0.210 174.466 174.600 0.126 0.000 1.342 147 S CA -0.589 57.551 58.200 -0.100 0.000 1.005 147 S CB 0.119 63.309 63.200 -0.017 0.000 0.909 147 S HN 0.731 nan 8.310 nan 0.000 0.555 148 H N 0.272 119.260 119.070 -0.137 0.000 2.799 148 H HA 0.151 4.707 4.556 -0.000 0.000 0.225 148 H C -0.854 174.422 175.328 -0.087 0.000 1.904 148 H CA -0.665 55.348 56.048 -0.057 0.000 1.344 148 H CB -0.239 29.507 29.762 -0.027 0.000 1.744 148 H HN 0.532 nan 8.280 nan 0.000 0.542 149 W N 1.342 122.695 121.300 0.088 0.000 2.223 149 W HA -0.057 4.603 4.660 0.000 0.000 0.334 149 W C 0.887 177.421 176.519 0.025 0.000 1.334 149 W CA 0.328 57.697 57.345 0.039 0.000 1.246 149 W CB -0.033 29.428 29.460 0.003 0.000 1.184 149 W HN 0.591 nan 8.180 nan 0.000 0.563 150 N N 1.720 120.568 118.700 0.247 0.000 2.714 150 N HA -0.401 4.339 4.740 -0.000 0.000 0.250 150 N C 0.456 176.021 175.510 0.091 0.000 1.117 150 N CA 0.855 53.995 53.050 0.151 0.000 0.719 150 N CB -1.282 37.293 38.487 0.146 0.000 1.081 150 N HN 0.720 nan 8.380 nan 0.000 0.557 151 N N -0.880 117.868 118.700 0.080 0.000 2.741 151 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 151 N C -0.789 174.746 175.510 0.041 0.000 1.115 151 N CA 1.085 54.174 53.050 0.065 0.000 0.724 151 N CB -0.302 38.212 38.487 0.044 0.000 1.090 151 N HN 0.490 nan 8.380 nan 0.000 0.558 152 R N -0.576 119.950 120.500 0.043 0.000 2.875 152 R HA 0.757 5.097 4.340 -0.000 0.000 0.251 152 R C -0.510 175.729 176.300 -0.102 0.000 1.123 152 R CA -0.750 55.343 56.100 -0.012 0.000 1.064 152 R CB 1.929 32.239 30.300 0.016 0.000 1.205 152 R HN -0.030 nan 8.270 nan 0.000 0.503 153 V N 1.311 121.147 119.914 -0.131 0.000 2.789 153 V HA 0.318 4.438 4.120 -0.000 0.000 0.311 153 V C -1.298 174.790 176.094 -0.010 0.000 1.073 153 V CA -0.767 61.412 62.300 -0.201 0.000 0.921 153 V CB 2.058 33.701 31.823 -0.300 0.000 1.009 153 V HN 0.552 nan 8.190 nan 0.000 0.426 154 F N 5.222 125.130 119.950 -0.070 0.000 2.421 154 F HA 0.449 4.976 4.527 -0.000 0.000 0.358 154 F C 0.863 176.682 175.800 0.031 0.000 1.115 154 F CA -0.096 57.897 58.000 -0.012 0.000 1.160 154 F CB 1.463 40.515 39.000 0.086 0.000 1.123 154 F HN 0.312 nan 8.300 nan 0.000 0.508 155 V N 3.271 122.892 119.914 -0.488 0.000 3.578 155 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 155 V C 1.100 176.860 176.094 -0.557 0.000 1.376 155 V CA 0.171 62.251 62.300 -0.368 0.000 1.083 155 V CB -0.446 31.241 31.823 -0.228 0.000 0.911 155 V HN 1.216 nan 8.190 nan 0.000 0.433 156 G N 1.243 109.283 108.800 -1.267 0.000 2.395 156 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.292 156 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.292 156 G C 1.009 175.732 174.900 -0.295 0.000 0.953 156 G CA 0.784 45.410 45.100 -0.791 0.000 1.207 156 G HN 1.324 nan 8.290 nan 0.000 0.503 157 A N 0.585 123.234 122.820 -0.285 0.000 1.865 157 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 157 A C 2.697 180.217 177.584 -0.106 0.000 1.191 157 A CA 2.884 54.815 52.037 -0.178 0.000 0.623 157 A CB -0.784 18.123 19.000 -0.154 0.000 0.826 157 A HN 1.703 nan 8.150 nan 0.000 0.444 158 T N -3.742 110.787 114.554 -0.042 0.000 3.088 158 T HA 0.061 4.411 4.350 -0.000 0.000 0.259 158 T C 0.355 175.087 174.700 0.054 0.000 1.122 158 T CA 1.128 63.235 62.100 0.012 0.000 1.095 158 T CB 0.010 68.909 68.868 0.051 0.000 0.930 158 T HN 0.275 nan 8.240 nan 0.000 0.508 159 D N 0.503 120.953 120.400 0.083 0.000 2.513 159 D HA 0.381 5.021 4.640 -0.000 0.000 0.295 159 D C -0.736 175.641 176.300 0.128 0.000 1.202 159 D CA -0.475 53.654 54.000 0.214 0.000 0.849 159 D CB 0.382 41.430 40.800 0.414 0.000 1.116 159 D HN 0.091 nan 8.370 nan 0.000 0.502 160 S N 0.366 115.985 115.700 -0.134 0.000 2.825 160 S HA 0.367 4.837 4.470 -0.000 0.000 0.242 160 S C 1.168 175.712 174.600 -0.094 0.000 0.980 160 S CA 0.097 58.196 58.200 -0.169 0.000 1.107 160 S CB 0.727 63.661 63.200 -0.444 0.000 1.172 160 S HN 0.428 nan 8.310 nan 0.000 0.483 161 A N 0.703 123.478 122.820 -0.075 0.000 1.877 161 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 161 A C 2.039 179.579 177.584 -0.075 0.000 1.186 161 A CA 1.755 53.750 52.037 -0.069 0.000 0.620 161 A CB -0.720 18.209 19.000 -0.119 0.000 0.822 161 A HN 0.429 nan 8.150 nan 0.000 0.443 162 V N 0.564 120.418 119.914 -0.099 0.000 2.255 162 V HA -0.189 3.930 4.120 -0.000 0.000 0.247 162 V C -0.048 176.027 176.094 -0.032 0.000 1.051 162 V CA 2.697 64.938 62.300 -0.099 0.000 1.018 162 V CB -1.494 30.269 31.823 -0.101 0.000 0.641 162 V HN 0.370 nan 8.190 nan 0.000 0.445 163 P HA -0.147 nan 4.420 nan 0.000 0.216 163 P C 1.846 179.172 177.300 0.042 0.000 1.153 163 P CA 1.768 64.880 63.100 0.021 0.000 0.858 163 P CB -0.210 31.509 31.700 0.033 0.000 0.789 164 C N -0.497 118.851 119.300 0.080 0.000 2.413 164 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 164 C C 2.915 177.983 174.990 0.132 0.000 1.228 164 C CA 1.428 60.565 59.018 0.197 0.000 1.731 164 C CB -1.836 26.023 27.740 0.199 0.000 2.042 164 C HN 0.238 nan 8.230 nan 0.000 0.468 165 A N 0.086 122.932 122.820 0.043 0.000 1.948 165 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 165 A C 2.110 179.710 177.584 0.027 0.000 1.177 165 A CA 2.208 54.254 52.037 0.015 0.000 0.636 165 A CB -0.604 18.361 19.000 -0.059 0.000 0.815 165 A HN 0.669 nan 8.150 nan 0.000 0.449 166 M N -1.538 118.078 119.600 0.026 0.000 2.175 166 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 166 M C 2.337 178.655 176.300 0.031 0.000 1.063 166 M CA 1.606 56.925 55.300 0.032 0.000 1.119 166 M CB -0.399 32.218 32.600 0.028 0.000 1.377 166 M HN 0.409 nan 8.290 nan 0.000 0.415 167 M N -0.100 119.516 119.600 0.027 0.000 2.175 167 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 167 M C 2.026 178.337 176.300 0.019 0.000 1.063 167 M CA 1.363 56.663 55.300 0.000 0.000 1.119 167 M CB -0.318 32.230 32.600 -0.086 0.000 1.377 167 M HN 0.261 nan 8.290 nan 0.000 0.415 168 L N -0.392 120.856 121.223 0.042 0.000 2.056 168 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 168 L C 2.511 179.375 176.870 -0.010 0.000 1.078 168 L CA 1.155 55.980 54.840 -0.025 0.000 0.749 168 L CB -0.726 41.298 42.059 -0.058 0.000 0.901 168 L HN 0.265 nan 8.230 nan 0.000 0.433 169 E N 0.979 121.192 120.200 0.022 0.000 2.106 169 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 169 E C 2.119 178.752 176.600 0.056 0.000 0.984 169 E CA 1.089 57.515 56.400 0.043 0.000 0.806 169 E CB -0.274 29.461 29.700 0.057 0.000 0.750 169 E HN 0.419 nan 8.360 nan 0.000 0.458 170 L N -0.326 120.931 121.223 0.057 0.000 2.046 170 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 170 L C 2.286 179.220 176.870 0.107 0.000 1.077 170 L CA 1.728 56.616 54.840 0.078 0.000 0.747 170 L CB -0.497 41.607 42.059 0.074 0.000 0.896 170 L HN 0.238 nan 8.230 nan 0.000 0.432 171 A N -0.043 122.832 122.820 0.092 0.000 1.933 171 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 171 A C 2.457 180.136 177.584 0.158 0.000 1.175 171 A CA 1.747 53.884 52.037 0.166 0.000 0.628 171 A CB -0.641 18.352 19.000 -0.013 0.000 0.814 171 A HN 0.542 nan 8.150 nan 0.000 0.444 172 R N -0.422 120.128 120.500 0.083 0.000 2.064 172 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 172 R C 2.402 178.753 176.300 0.085 0.000 1.144 172 R CA 1.474 57.618 56.100 0.074 0.000 0.932 172 R CB -0.508 29.818 30.300 0.044 0.000 0.833 172 R HN 0.405 nan 8.270 nan 0.000 0.429 173 A N 1.100 123.968 122.820 0.079 0.000 1.948 173 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 173 A C 2.000 179.634 177.584 0.082 0.000 1.177 173 A CA 1.334 53.416 52.037 0.076 0.000 0.636 173 A CB -0.414 18.630 19.000 0.074 0.000 0.815 173 A HN 0.395 nan 8.150 nan 0.000 0.449 174 L N -0.651 120.634 121.223 0.103 0.000 2.653 174 L HA 0.051 4.391 4.340 -0.000 0.000 0.231 174 L C 1.548 178.479 176.870 0.103 0.000 1.153 174 L CA 0.245 55.145 54.840 0.100 0.000 0.933 174 L CB -0.273 41.855 42.059 0.115 0.000 1.175 174 L HN 0.294 nan 8.230 nan 0.000 0.473 175 D N 1.524 121.993 120.400 0.114 0.000 2.116 175 D HA -0.265 4.375 4.640 -0.000 0.000 0.193 175 D C 2.121 178.461 176.300 0.066 0.000 0.998 175 D CA 1.594 55.664 54.000 0.118 0.000 0.836 175 D CB 0.300 41.171 40.800 0.117 0.000 0.951 175 D HN 0.162 nan 8.370 nan 0.000 0.449 176 K N 0.045 120.477 120.400 0.053 0.000 2.002 176 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 176 K C 2.117 178.731 176.600 0.023 0.000 1.048 176 K CA 1.331 57.638 56.287 0.034 0.000 0.930 176 K CB 0.050 32.569 32.500 0.032 0.000 0.714 176 K HN -0.011 nan 8.250 nan 0.000 0.438 177 K N 0.374 120.793 120.400 0.031 0.000 2.097 177 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 177 K C 2.062 178.667 176.600 0.008 0.000 1.050 177 K CA 1.224 57.525 56.287 0.024 0.000 0.938 177 K CB -0.049 32.473 32.500 0.036 0.000 0.718 177 K HN 0.127 nan 8.250 nan 0.000 0.442 178 L N 0.714 121.943 121.223 0.009 0.000 2.131 178 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 178 L C 2.240 179.057 176.870 -0.088 0.000 1.092 178 L CA 0.285 55.097 54.840 -0.046 0.000 0.759 178 L CB -0.412 41.616 42.059 -0.052 0.000 0.903 178 L HN 0.177 nan 8.230 nan 0.000 0.435 179 L N 0.202 121.395 121.223 -0.051 0.000 2.051 179 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 179 L C 2.821 179.658 176.870 -0.055 0.000 1.076 179 L CA 2.226 57.033 54.840 -0.054 0.000 0.758 179 L CB -0.913 41.135 42.059 -0.018 0.000 0.890 179 L HN 0.371 nan 8.230 nan 0.000 0.433 180 S N -1.092 114.585 115.700 -0.038 0.000 2.423 180 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 180 S C 2.002 176.574 174.600 -0.047 0.000 1.028 180 S CA 1.729 59.910 58.200 -0.032 0.000 1.000 180 S CB -0.620 62.570 63.200 -0.017 0.000 0.797 180 S HN 0.559 nan 8.310 nan 0.000 0.487 181 L N 0.533 121.713 121.223 -0.072 0.000 2.376 181 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 181 L C 1.695 178.512 176.870 -0.087 0.000 1.133 181 L CA 0.375 55.164 54.840 -0.085 0.000 0.816 181 L CB -0.416 41.574 42.059 -0.116 0.000 0.933 181 L HN 0.305 nan 8.230 nan 0.000 0.449 190 D N 2.589 122.933 120.400 -0.094 0.000 2.517 190 D HA 0.386 5.026 4.640 -0.000 0.000 0.220 190 D C -0.841 175.341 176.300 -0.197 0.000 1.158 190 D CA -0.085 53.829 54.000 -0.144 0.000 0.992 190 D CB 0.039 40.739 40.800 -0.167 0.000 1.058 190 D HN 0.305 nan 8.370 nan 0.000 0.516 191 L N 1.848 122.951 121.223 -0.201 0.000 2.505 191 L HA 0.569 4.908 4.340 -0.000 0.000 0.266 191 L C -1.153 175.588 176.870 -0.215 0.000 0.954 191 L CA -0.190 54.514 54.840 -0.226 0.000 0.852 191 L CB 1.800 43.748 42.059 -0.186 0.000 1.282 191 L HN 0.120 nan 8.230 nan 0.000 0.403 192 S N 3.203 118.718 115.700 -0.308 0.000 2.900 192 S HA 0.832 5.302 4.470 -0.000 0.000 0.320 192 S C -1.771 172.831 174.600 0.003 0.000 1.130 192 S CA -0.523 57.579 58.200 -0.163 0.000 0.863 192 S CB 1.212 64.314 63.200 -0.163 0.000 1.295 192 S HN 0.757 nan 8.310 nan 0.000 0.596 193 L N 2.188 123.459 121.223 0.080 0.000 2.341 193 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 193 L C -0.695 176.292 176.870 0.195 0.000 1.005 193 L CA -0.005 54.901 54.840 0.110 0.000 0.818 193 L CB 1.630 43.736 42.059 0.077 0.000 1.259 193 L HN 0.754 nan 8.230 nan 0.000 0.418 194 Q N 4.005 123.901 119.800 0.160 0.000 2.394 194 Q HA 0.708 5.048 4.340 -0.000 0.000 0.273 194 Q C -2.019 174.011 176.000 0.050 0.000 1.089 194 Q CA -0.729 55.146 55.803 0.121 0.000 0.812 194 Q CB 1.988 30.681 28.738 -0.074 0.000 1.353 194 Q HN 0.750 nan 8.270 nan 0.000 0.438 195 L N 4.141 125.370 121.223 0.010 0.000 2.365 195 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 195 L C -0.785 175.891 176.870 -0.323 0.000 1.000 195 L CA -0.834 53.867 54.840 -0.231 0.000 0.819 195 L CB 1.956 43.828 42.059 -0.312 0.000 1.284 195 L HN 0.611 nan 8.230 nan 0.000 0.418 196 I N 2.229 122.465 120.570 -0.557 0.000 2.499 196 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 196 I C -1.239 174.421 176.117 -0.761 0.000 1.048 196 I CA -0.285 60.670 61.300 -0.575 0.000 1.062 196 I CB 2.061 39.618 38.000 -0.738 0.000 1.238 196 I HN 0.353 nan 8.210 nan 0.000 0.426 197 F N 5.630 125.431 119.950 -0.248 0.000 2.382 197 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 197 F C -0.234 175.684 175.800 0.197 0.000 1.109 197 F CA -0.641 57.357 58.000 -0.003 0.000 1.031 197 F CB 0.788 39.803 39.000 0.025 0.000 1.234 197 F HN 0.172 nan 8.300 nan 0.000 0.445 198 F N 1.729 121.975 119.950 0.493 0.000 2.412 198 F HA 0.204 4.731 4.527 -0.000 0.000 0.348 198 F C 0.726 176.755 175.800 0.381 0.000 1.102 198 F CA -0.402 57.855 58.000 0.428 0.000 1.196 198 F CB 0.404 39.607 39.000 0.339 0.000 1.144 198 F HN 0.373 nan 8.300 nan 0.000 0.541 199 D N 0.950 121.660 120.400 0.517 0.000 2.312 199 D HA 0.361 5.001 4.640 -0.000 0.000 0.248 199 D C 0.775 177.281 176.300 0.344 0.000 1.086 199 D CA 0.435 54.550 54.000 0.191 0.000 0.948 199 D CB 1.381 42.355 40.800 0.291 0.000 1.162 199 D HN 0.767 nan 8.370 nan 0.000 0.446 200 G N 2.406 111.419 108.800 0.356 0.000 2.305 200 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 200 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 200 G C 0.928 176.031 174.900 0.339 0.000 1.036 200 G CA 0.753 46.144 45.100 0.486 0.000 0.887 200 G HN 0.600 nan 8.290 nan 0.000 0.505 201 E N -0.126 120.207 120.200 0.221 0.000 2.072 201 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 201 E C 0.971 177.680 176.600 0.182 0.000 0.985 201 E CA 0.928 57.383 56.400 0.091 0.000 0.801 201 E CB 0.075 29.691 29.700 -0.141 0.000 0.750 201 E HN 0.700 nan 8.360 nan 0.000 0.452 202 E N 0.426 120.771 120.200 0.241 0.000 2.343 202 E HA 0.335 4.685 4.350 -0.000 0.000 0.269 202 E C -0.401 176.440 176.600 0.402 0.000 1.047 202 E CA -0.188 56.431 56.400 0.365 0.000 0.874 202 E CB 1.290 31.133 29.700 0.238 0.000 1.033 202 E HN 0.193 nan 8.360 nan 0.000 0.409 203 A N 2.161 125.222 122.820 0.402 0.000 2.445 203 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 203 A C 0.441 178.265 177.584 0.401 0.000 1.075 203 A CA -0.204 52.024 52.037 0.318 0.000 0.777 203 A CB 0.010 19.138 19.000 0.213 0.000 1.013 203 A HN 0.531 nan 8.150 nan 0.000 0.493 204 F N 0.831 120.838 119.950 0.096 0.000 2.128 204 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 204 F C 1.575 177.368 175.800 -0.013 0.000 1.100 204 F CA 1.368 59.391 58.000 0.039 0.000 1.260 204 F CB -0.392 38.602 39.000 -0.010 0.000 1.009 204 F HN 0.394 nan 8.300 nan 0.000 0.476 205 L N -2.026 119.288 121.223 0.152 0.000 2.777 205 L HA 0.157 4.497 4.340 -0.000 0.000 0.172 205 L C 0.151 177.129 176.870 0.180 0.000 1.179 205 L CA 0.884 55.783 54.840 0.098 0.000 0.859 205 L CB -0.716 41.355 42.059 0.020 0.000 1.269 205 L HN 0.190 nan 8.230 nan 0.000 0.511 206 H N -2.999 116.120 119.070 0.082 0.000 2.894 206 H HA 0.075 4.631 4.556 -0.000 0.000 0.367 206 H C -1.121 174.315 175.328 0.180 0.000 1.144 206 H CA -1.187 54.950 56.048 0.147 0.000 1.180 206 H CB 0.386 30.220 29.762 0.119 0.000 1.758 206 H HN 0.218 nan 8.280 nan 0.000 0.541 207 W N 4.565 125.862 121.300 -0.005 0.000 2.505 207 W HA 0.209 4.869 4.660 -0.000 0.000 0.332 207 W C -0.831 175.612 176.519 -0.126 0.000 1.434 207 W CA 1.565 58.891 57.345 -0.031 0.000 1.320 207 W CB 0.428 29.956 29.460 0.115 0.000 1.363 207 W HN 0.775 nan 8.180 nan 0.000 0.565 208 S N 4.757 120.135 115.700 -0.537 0.000 2.643 208 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 208 S C -2.411 171.874 174.600 -0.524 0.000 1.166 208 S CA -1.221 56.737 58.200 -0.403 0.000 0.815 208 S CB 2.415 65.397 63.200 -0.363 0.000 1.139 208 S HN 0.163 nan 8.310 nan 0.000 0.472 209 P HA -0.027 nan 4.420 nan 0.000 0.220 209 P C 1.130 178.179 177.300 -0.419 0.000 1.148 209 P CA 1.141 64.020 63.100 -0.369 0.000 0.803 209 P CB 0.029 31.587 31.700 -0.237 0.000 0.782 210 Q N -0.922 118.651 119.800 -0.377 0.000 2.269 210 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 210 Q C 0.319 176.015 176.000 -0.506 0.000 0.946 210 Q CA 0.994 56.574 55.803 -0.372 0.000 0.877 210 Q CB -0.272 28.313 28.738 -0.254 0.000 0.963 210 Q HN 0.255 nan 8.270 nan 0.000 0.472 211 D N 0.832 120.896 120.400 -0.560 0.000 2.412 211 D HA 0.283 4.923 4.640 -0.000 0.000 0.276 211 D C -1.271 174.637 176.300 -0.654 0.000 1.196 211 D CA -0.281 53.407 54.000 -0.519 0.000 0.905 211 D CB 0.256 40.876 40.800 -0.300 0.000 1.081 211 D HN 0.100 nan 8.370 nan 0.000 0.502 212 S N 1.175 116.282 115.700 -0.988 0.000 2.735 212 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 212 S C -0.305 173.772 174.600 -0.871 0.000 0.989 212 S CA -0.915 56.737 58.200 -0.913 0.000 0.883 212 S CB -0.087 62.164 63.200 -1.582 0.000 1.117 212 S HN 0.440 nan 8.310 nan 0.000 0.458 213 L N 0.573 121.500 121.223 -0.493 0.000 3.634 213 L HA -0.257 4.083 4.340 -0.000 0.000 0.423 213 L C 0.689 177.345 176.870 -0.356 0.000 1.253 213 L CA 0.628 55.254 54.840 -0.356 0.000 0.885 213 L CB -2.321 39.500 42.059 -0.396 0.000 1.789 213 L HN 0.851 nan 8.230 nan 0.000 0.904 214 Y N 0.132 120.250 120.300 -0.305 0.000 2.200 214 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 214 Y C 2.376 178.168 175.900 -0.180 0.000 1.137 214 Y CA 1.964 59.800 58.100 -0.439 0.000 1.163 214 Y CB -0.206 37.602 38.460 -1.087 0.000 0.988 214 Y HN 0.381 nan 8.280 nan 0.000 0.518 215 G N -0.904 107.987 108.800 0.153 0.000 2.396 215 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 215 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 215 G C 1.813 176.865 174.900 0.253 0.000 1.166 215 G CA 0.996 46.327 45.100 0.385 0.000 0.793 215 G HN 0.454 nan 8.290 nan 0.000 0.533 216 S N 0.677 116.341 115.700 -0.060 0.000 2.383 216 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 216 S C 2.223 176.662 174.600 -0.268 0.000 1.026 216 S CA 0.931 58.946 58.200 -0.308 0.000 0.981 216 S CB -0.300 62.445 63.200 -0.758 0.000 0.818 216 S HN 0.386 nan 8.310 nan 0.000 0.472 217 R N 0.128 120.455 120.500 -0.288 0.000 2.075 217 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 217 R C 2.481 178.592 176.300 -0.315 0.000 1.126 217 R CA 1.625 57.520 56.100 -0.341 0.000 0.963 217 R CB -0.543 29.559 30.300 -0.330 0.000 0.858 217 R HN 0.656 nan 8.270 nan 0.000 0.435 218 H N 0.514 119.358 119.070 -0.377 0.000 2.299 218 H HA -0.111 4.445 4.556 -0.000 0.000 0.302 218 H C 1.937 177.058 175.328 -0.344 0.000 1.078 218 H CA 1.582 57.317 56.048 -0.522 0.000 1.323 218 H CB -0.073 28.939 29.762 -1.251 0.000 1.381 218 H HN 0.028 nan 8.280 nan 0.000 0.498 219 L N 0.542 121.747 121.223 -0.029 0.000 2.042 219 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 219 L C 2.470 179.320 176.870 -0.032 0.000 1.076 219 L CA 2.008 56.910 54.840 0.104 0.000 0.749 219 L CB -1.282 41.041 42.059 0.440 0.000 0.893 219 L HN 0.440 nan 8.230 nan 0.000 0.432 220 A N -0.815 121.817 122.820 -0.314 0.000 1.933 220 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 220 A C 2.425 179.807 177.584 -0.338 0.000 1.175 220 A CA 1.813 53.492 52.037 -0.597 0.000 0.628 220 A CB -1.070 17.070 19.000 -1.434 0.000 0.814 220 A HN 0.553 nan 8.150 nan 0.000 0.444 221 A N -0.464 122.145 122.820 -0.352 0.000 1.930 221 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 221 A C 2.137 179.576 177.584 -0.242 0.000 1.175 221 A CA 1.793 53.657 52.037 -0.289 0.000 0.627 221 A CB -0.418 18.389 19.000 -0.321 0.000 0.815 221 A HN 0.512 nan 8.150 nan 0.000 0.443 222 K N -0.643 119.582 120.400 -0.292 0.000 2.009 222 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 222 K C 2.126 178.687 176.600 -0.065 0.000 1.049 222 K CA 1.912 58.087 56.287 -0.187 0.000 0.929 222 K CB -0.305 32.089 32.500 -0.176 0.000 0.714 222 K HN 0.512 nan 8.250 nan 0.000 0.440 223 M N 0.247 119.835 119.600 -0.020 0.000 2.082 223 M HA -0.194 4.285 4.480 -0.000 0.000 0.258 223 M C 2.315 178.632 176.300 0.028 0.000 1.069 223 M CA 1.850 57.173 55.300 0.037 0.000 1.102 223 M CB -0.398 32.272 32.600 0.117 0.000 1.336 223 M HN 0.265 nan 8.290 nan 0.000 0.404 224 A N -0.041 122.768 122.820 -0.019 0.000 2.076 224 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 224 A C 2.012 179.601 177.584 0.009 0.000 1.160 224 A CA 1.985 54.011 52.037 -0.018 0.000 0.653 224 A CB -0.668 18.285 19.000 -0.079 0.000 0.801 224 A HN 0.617 nan 8.150 nan 0.000 0.455 225 S N -2.174 113.523 115.700 -0.004 0.000 2.663 225 S HA 0.250 4.720 4.470 -0.000 0.000 0.243 225 S C 0.107 174.727 174.600 0.033 0.000 1.009 225 S CA -0.070 58.136 58.200 0.008 0.000 0.988 225 S CB -0.002 63.184 63.200 -0.023 0.000 0.896 225 S HN 0.176 nan 8.310 nan 0.000 0.502 226 T N 4.836 119.423 114.554 0.055 0.000 2.770 226 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 226 T C -2.986 171.787 174.700 0.122 0.000 0.988 226 T CA -1.505 60.640 62.100 0.075 0.000 0.957 226 T CB 1.492 70.401 68.868 0.068 0.000 0.930 226 T HN 0.062 nan 8.240 nan 0.000 0.443 227 P HA 0.189 nan 4.420 nan 0.000 0.271 227 P C -0.653 176.783 177.300 0.226 0.000 1.216 227 P CA -0.202 62.987 63.100 0.148 0.000 0.776 227 P CB 0.433 32.191 31.700 0.096 0.000 0.881 228 H N 2.938 122.093 119.070 0.142 0.000 2.856 228 H HA 0.345 4.901 4.556 -0.000 0.000 0.355 228 H C -2.756 172.690 175.328 0.198 0.000 1.079 228 H CA -2.251 53.887 56.048 0.151 0.000 1.240 228 H CB 2.142 32.012 29.762 0.180 0.000 1.701 228 H HN 0.201 nan 8.280 nan 0.000 0.527 229 P HA 0.130 nan 4.420 nan 0.000 0.273 229 P C -2.715 174.496 177.300 -0.148 0.000 1.250 229 P CA -1.379 61.378 63.100 -0.572 0.000 0.793 229 P CB -0.151 31.259 31.700 -0.483 0.000 1.011 230 P HA 0.154 nan 4.420 nan 0.000 0.266 230 P C 0.814 178.104 177.300 -0.017 0.000 1.215 230 P CA 1.017 64.119 63.100 0.004 0.000 0.763 230 P CB -0.077 31.635 31.700 0.019 0.000 0.806 231 G N 2.224 111.028 108.800 0.006 0.000 2.905 231 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.196 231 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.196 231 G C 0.375 175.285 174.900 0.018 0.000 1.044 231 G CA 0.040 45.142 45.100 0.003 0.000 0.778 231 G HN 0.768 nan 8.290 nan 0.000 0.474 232 A N 0.366 123.204 122.820 0.030 0.000 2.386 232 A HA 0.701 5.021 4.320 -0.000 0.000 0.246 232 A C 1.289 178.900 177.584 0.045 0.000 1.089 232 A CA 1.060 53.129 52.037 0.053 0.000 0.790 232 A CB 0.253 19.314 19.000 0.101 0.000 1.042 232 A HN 0.468 nan 8.150 nan 0.000 0.497 233 R N 0.399 120.920 120.500 0.034 0.000 2.287 233 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 233 R C 0.927 177.228 176.300 0.003 0.000 0.900 233 R CA 0.761 56.872 56.100 0.019 0.000 1.052 233 R CB 0.743 31.051 30.300 0.014 0.000 1.117 233 R HN 0.759 nan 8.270 nan 0.000 0.568 234 G N 1.528 110.315 108.800 -0.021 0.000 4.773 234 G HA2 0.081 4.041 3.960 -0.000 0.000 0.269 234 G HA3 0.081 4.041 3.960 -0.000 0.000 0.269 234 G C -0.306 174.471 174.900 -0.204 0.000 0.992 234 G CA -0.098 44.959 45.100 -0.071 0.000 0.775 234 G HN 0.152 nan 8.290 nan 0.000 0.471 235 T N -1.745 112.713 114.554 -0.161 0.000 2.912 235 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 235 T C -0.112 174.640 174.700 0.088 0.000 1.052 235 T CA -0.244 61.648 62.100 -0.347 0.000 0.996 235 T CB 2.102 70.831 68.868 -0.232 0.000 1.070 235 T HN 0.507 nan 8.240 nan 0.000 0.465 236 S N 1.724 117.660 115.700 0.394 0.000 2.739 236 S HA 0.384 4.854 4.470 -0.000 0.000 0.306 236 S C 1.098 175.931 174.600 0.389 0.000 1.115 236 S CA -0.981 57.442 58.200 0.371 0.000 0.985 236 S CB 1.451 64.838 63.200 0.311 0.000 1.133 236 S HN 0.774 nan 8.310 nan 0.000 0.541 237 Q N -0.249 119.692 119.800 0.235 0.000 2.181 237 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 237 Q C 1.784 177.851 176.000 0.110 0.000 0.980 237 Q CA 1.426 57.279 55.803 0.082 0.000 0.862 237 Q CB -0.610 28.112 28.738 -0.026 0.000 0.905 237 Q HN 0.630 nan 8.270 nan 0.000 0.429 238 L N -0.621 120.676 121.223 0.125 0.000 2.141 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 238 L C 1.867 178.767 176.870 0.049 0.000 1.094 238 L CA 1.097 55.982 54.840 0.074 0.000 0.763 238 L CB -0.400 41.665 42.059 0.009 0.000 0.908 238 L HN 0.324 nan 8.230 nan 0.000 0.437 239 H N -0.718 118.419 119.070 0.111 0.000 2.457 239 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 239 H C 2.124 177.576 175.328 0.208 0.000 1.092 239 H CA 1.296 57.388 56.048 0.073 0.000 1.309 239 H CB -0.130 29.624 29.762 -0.013 0.000 1.382 239 H HN 0.323 nan 8.280 nan 0.000 0.535 240 G N -0.597 108.475 108.800 0.453 0.000 2.777 240 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.211 240 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.211 240 G C 0.399 175.461 174.900 0.271 0.000 1.149 240 G CA -0.294 45.108 45.100 0.503 0.000 0.785 240 G HN 0.208 nan 8.290 nan 0.000 0.536 241 M N 1.496 121.185 119.600 0.150 0.000 2.266 241 M HA 0.171 4.650 4.480 -0.000 0.000 0.340 241 M C 0.561 176.890 176.300 0.048 0.000 1.486 241 M CA -0.247 55.089 55.300 0.059 0.000 1.209 241 M CB 1.181 33.778 32.600 -0.004 0.000 1.714 241 M HN -0.060 nan 8.290 nan 0.000 0.459 242 D N 2.101 122.520 120.400 0.031 0.000 2.117 242 D HA 0.025 4.665 4.640 -0.000 0.000 0.197 242 D C -0.355 175.930 176.300 -0.025 0.000 0.987 242 D CA 1.334 55.351 54.000 0.028 0.000 0.829 242 D CB 0.382 41.197 40.800 0.025 0.000 0.961 242 D HN 0.348 nan 8.370 nan 0.000 0.460 243 L N -0.343 120.797 121.223 -0.139 0.000 2.611 243 L HA 0.340 4.680 4.340 -0.000 0.000 0.260 243 L C -2.142 174.616 176.870 -0.187 0.000 0.924 243 L CA -0.827 53.911 54.840 -0.169 0.000 0.901 243 L CB 1.562 43.420 42.059 -0.335 0.000 1.369 243 L HN -0.166 nan 8.230 nan 0.000 0.415 244 L N 5.898 127.041 121.223 -0.132 0.000 2.257 244 L HA 0.693 5.032 4.340 -0.000 0.000 0.290 244 L C -1.079 175.732 176.870 -0.098 0.000 1.044 244 L CA -0.068 54.684 54.840 -0.147 0.000 0.810 244 L CB 1.404 43.355 42.059 -0.180 0.000 1.193 244 L HN 0.416 nan 8.230 nan 0.000 0.425 245 V N 6.782 126.625 119.914 -0.118 0.000 2.328 245 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 245 V C -0.388 175.683 176.094 -0.038 0.000 1.021 245 V CA -0.550 61.691 62.300 -0.099 0.000 0.838 245 V CB 1.262 32.968 31.823 -0.196 0.000 0.999 245 V HN 0.627 nan 8.190 nan 0.000 0.447 246 L N 7.064 128.320 121.223 0.055 0.000 2.280 246 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 246 L C -0.790 176.191 176.870 0.184 0.000 1.023 246 L CA -0.083 54.838 54.840 0.135 0.000 0.819 246 L CB 1.237 43.399 42.059 0.171 0.000 1.212 246 L HN 0.431 nan 8.230 nan 0.000 0.420 247 L N 5.027 126.328 121.223 0.130 0.000 2.307 247 L HA 0.642 4.982 4.340 -0.000 0.000 0.282 247 L C -0.378 176.604 176.870 0.186 0.000 1.051 247 L CA 0.122 55.039 54.840 0.129 0.000 0.804 247 L CB 1.333 43.425 42.059 0.055 0.000 1.197 247 L HN 0.590 nan 8.230 nan 0.000 0.431 248 D N 2.727 123.242 120.400 0.192 0.000 2.927 248 D HA 0.412 5.052 4.640 -0.000 0.000 0.219 248 D C -0.277 176.090 176.300 0.111 0.000 1.248 248 D CA -0.365 53.747 54.000 0.187 0.000 0.861 248 D CB 1.665 42.625 40.800 0.268 0.000 1.677 248 D HN 0.430 nan 8.370 nan 0.000 0.511 249 L N 2.329 123.604 121.223 0.087 0.000 3.730 249 L HA -0.212 4.128 4.340 -0.000 0.000 0.410 249 L C -0.451 176.440 176.870 0.036 0.000 1.234 249 L CA 0.468 55.326 54.840 0.030 0.000 0.911 249 L CB -1.567 40.399 42.059 -0.155 0.000 1.942 249 L HN 0.438 nan 8.230 nan 0.000 0.860 250 I N -0.539 120.069 120.570 0.064 0.000 2.460 250 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 250 I C 1.230 177.364 176.117 0.028 0.000 0.989 250 I CA 0.647 61.990 61.300 0.072 0.000 1.173 250 I CB 1.664 39.734 38.000 0.116 0.000 1.338 250 I HN 0.271 nan 8.210 nan 0.000 0.456 251 G N 3.829 112.638 108.800 0.014 0.000 2.813 251 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.194 251 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.194 251 G C 0.214 175.132 174.900 0.030 0.000 1.010 251 G CA -0.037 45.074 45.100 0.019 0.000 0.771 251 G HN 0.843 nan 8.290 nan 0.000 0.485 252 A N 1.814 124.640 122.820 0.009 0.000 2.386 252 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 252 A C -1.712 175.870 177.584 -0.003 0.000 1.082 252 A CA -0.745 51.300 52.037 0.013 0.000 0.789 252 A CB 0.055 19.059 19.000 0.007 0.000 1.025 252 A HN 0.174 nan 8.150 nan 0.000 0.490 253 P HA 0.050 nan 4.420 nan 0.000 0.269 253 P C -0.565 176.738 177.300 0.006 0.000 1.209 253 P CA 0.042 63.158 63.100 0.028 0.000 0.776 253 P CB 0.197 31.920 31.700 0.038 0.000 0.876 254 N N -1.976 116.754 118.700 0.050 0.000 2.758 254 N HA -0.096 4.644 4.740 -0.000 0.000 0.248 254 N C -2.036 173.460 175.510 -0.024 0.000 1.076 254 N CA 0.418 53.503 53.050 0.059 0.000 0.696 254 N CB -1.867 36.628 38.487 0.015 0.000 0.979 254 N HN 0.446 nan 8.380 nan 0.000 0.550 255 P HA 0.192 nan 4.420 nan 0.000 0.274 255 P C 0.006 177.123 177.300 -0.305 0.000 1.231 255 P CA 0.217 63.115 63.100 -0.337 0.000 0.790 255 P CB 0.839 32.177 31.700 -0.602 0.000 0.951 256 T N -0.935 113.376 114.554 -0.405 0.000 2.840 256 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 256 T C -0.842 173.633 174.700 -0.374 0.000 0.991 256 T CA -0.605 61.353 62.100 -0.236 0.000 0.964 256 T CB -0.035 68.797 68.868 -0.059 0.000 0.954 256 T HN 0.073 nan 8.240 nan 0.000 0.438 257 F N 4.284 124.212 119.950 -0.037 0.000 2.411 257 F HA 0.542 5.069 4.527 -0.000 0.000 0.352 257 F C -2.264 173.561 175.800 0.041 0.000 1.123 257 F CA -2.505 55.500 58.000 0.008 0.000 1.044 257 F CB 1.790 40.827 39.000 0.062 0.000 1.135 257 F HN 0.380 nan 8.300 nan 0.000 0.461 258 P HA 0.105 nan 4.420 nan 0.000 0.279 258 P C -0.688 176.002 177.300 -1.016 0.000 1.252 258 P CA -0.676 61.985 63.100 -0.731 0.000 0.811 258 P CB 0.743 31.740 31.700 -1.173 0.000 1.035 259 N N 1.281 119.216 118.700 -1.274 0.000 2.663 259 N HA 0.113 4.853 4.740 -0.000 0.000 0.250 259 N C 0.418 175.467 175.510 -0.768 0.000 1.129 259 N CA -0.043 52.128 53.050 -1.465 0.000 0.995 259 N CB -0.993 36.691 38.487 -1.339 0.000 1.324 259 N HN 0.229 nan 8.380 nan 0.000 0.512 260 F N 1.408 121.056 119.950 -0.504 0.000 2.134 260 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 260 F C 0.488 175.867 175.800 -0.702 0.000 1.097 260 F CA 0.881 58.467 58.000 -0.690 0.000 1.264 260 F CB -0.010 38.318 39.000 -1.121 0.000 1.001 260 F HN 0.273 nan 8.300 nan 0.000 0.479 261 F N -0.556 119.496 119.950 0.170 0.000 2.482 261 F HA 0.371 4.897 4.527 -0.000 0.000 0.331 261 F C -1.679 174.173 175.800 0.087 0.000 1.115 261 F CA -3.147 54.935 58.000 0.136 0.000 0.955 261 F CB 0.573 39.678 39.000 0.175 0.000 1.136 261 F HN -0.357 nan 8.300 nan 0.000 0.452 262 P HA -0.162 nan 4.420 nan 0.000 0.216 262 P C 0.888 178.292 177.300 0.173 0.000 1.150 262 P CA 1.400 64.592 63.100 0.153 0.000 0.837 262 P CB 0.120 31.888 31.700 0.115 0.000 0.786 263 N N -1.104 117.719 118.700 0.204 0.000 2.370 263 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 263 N C 0.333 175.994 175.510 0.252 0.000 1.156 263 N CA 0.481 53.639 53.050 0.180 0.000 0.839 263 N CB -0.689 37.874 38.487 0.127 0.000 0.989 263 N HN 0.131 nan 8.380 nan 0.000 0.468 264 S N -3.221 112.672 115.700 0.322 0.000 2.960 264 S HA 0.503 4.973 4.470 -0.000 0.000 0.256 264 S C 1.359 176.201 174.600 0.403 0.000 1.017 264 S CA -0.080 58.380 58.200 0.432 0.000 1.144 264 S CB 0.136 63.611 63.200 0.458 0.000 1.109 264 S HN 0.286 nan 8.310 nan 0.000 0.638 265 A N 3.759 126.739 122.820 0.267 0.000 1.933 265 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 265 A C 2.334 180.036 177.584 0.196 0.000 1.175 265 A CA 1.585 53.748 52.037 0.210 0.000 0.628 265 A CB -0.749 18.317 19.000 0.110 0.000 0.814 265 A HN 0.734 nan 8.150 nan 0.000 0.444 266 R N -1.495 119.045 120.500 0.066 0.000 2.096 266 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 266 R C 1.907 178.111 176.300 -0.160 0.000 1.127 266 R CA 1.697 57.719 56.100 -0.129 0.000 0.968 266 R CB -0.721 29.386 30.300 -0.321 0.000 0.861 266 R HN 0.621 nan 8.270 nan 0.000 0.440 267 W N 0.309 121.783 121.300 0.290 0.000 2.418 267 W HA 0.021 4.681 4.660 0.000 0.000 0.292 267 W C 2.115 178.838 176.519 0.341 0.000 1.213 267 W CA 0.160 57.743 57.345 0.397 0.000 1.283 267 W CB -0.392 29.376 29.460 0.513 0.000 1.119 267 W HN 0.016 nan 8.180 nan 0.000 0.542 268 F N 1.746 121.883 119.950 0.312 0.000 2.146 268 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 268 F C 2.113 177.972 175.800 0.098 0.000 1.096 268 F CA 1.983 60.075 58.000 0.154 0.000 1.275 268 F CB -0.338 38.753 39.000 0.152 0.000 1.008 268 F HN -0.145 nan 8.300 nan 0.000 0.480 269 E N -0.121 120.266 120.200 0.312 0.000 2.118 269 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 269 E C 2.241 178.881 176.600 0.067 0.000 0.992 269 E CA 0.911 57.414 56.400 0.172 0.000 0.804 269 E CB -0.125 29.649 29.700 0.123 0.000 0.741 269 E HN 0.248 nan 8.360 nan 0.000 0.458 270 R N 0.550 121.116 120.500 0.110 0.000 2.103 270 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 270 R C 2.430 178.786 176.300 0.094 0.000 1.142 270 R CA 1.034 57.218 56.100 0.141 0.000 0.960 270 R CB -0.894 29.567 30.300 0.269 0.000 0.858 270 R HN 0.283 nan 8.270 nan 0.000 0.439 271 L N 0.872 122.065 121.223 -0.051 0.000 2.079 271 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 271 L C 2.579 179.232 176.870 -0.362 0.000 1.081 271 L CA 1.477 56.052 54.840 -0.442 0.000 0.752 271 L CB -0.455 40.816 42.059 -1.313 0.000 0.896 271 L HN 0.232 nan 8.230 nan 0.000 0.433 272 Q N -0.495 119.158 119.800 -0.245 0.000 2.167 272 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 272 Q C 2.401 178.454 176.000 0.088 0.000 0.970 272 Q CA 1.458 57.264 55.803 0.006 0.000 0.855 272 Q CB -0.190 28.602 28.738 0.091 0.000 0.911 272 Q HN 0.581 nan 8.270 nan 0.000 0.438 273 A N 0.587 123.442 122.820 0.059 0.000 1.930 273 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 273 A C 1.990 179.647 177.584 0.122 0.000 1.176 273 A CA 0.610 52.705 52.037 0.096 0.000 0.632 273 A CB -0.365 18.668 19.000 0.055 0.000 0.819 273 A HN 0.250 nan 8.150 nan 0.000 0.445 274 I N -0.406 120.214 120.570 0.084 0.000 2.179 274 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 274 I C 2.562 178.737 176.117 0.098 0.000 1.088 274 I CA 1.878 63.228 61.300 0.085 0.000 1.357 274 I CB -0.393 37.657 38.000 0.083 0.000 1.051 274 I HN 0.524 nan 8.210 nan 0.000 0.409 275 E N 0.574 120.847 120.200 0.122 0.000 2.038 275 E HA -0.346 4.004 4.350 -0.000 0.000 0.195 275 E C 2.215 178.882 176.600 0.113 0.000 1.000 275 E CA 1.880 58.373 56.400 0.154 0.000 0.803 275 E CB -0.137 29.741 29.700 0.297 0.000 0.750 275 E HN 0.506 nan 8.360 nan 0.000 0.448 276 H N 0.204 119.322 119.070 0.080 0.000 2.319 276 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 276 H C 2.048 177.430 175.328 0.089 0.000 1.092 276 H CA 2.292 58.389 56.048 0.082 0.000 1.302 276 H CB -0.048 29.755 29.762 0.068 0.000 1.373 276 H HN 0.139 nan 8.280 nan 0.000 0.497 277 E N 0.131 120.379 120.200 0.080 0.000 2.031 277 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 277 E C 2.416 178.999 176.600 -0.027 0.000 0.994 277 E CA 1.400 57.814 56.400 0.023 0.000 0.800 277 E CB -0.336 29.405 29.700 0.068 0.000 0.752 277 E HN 0.541 nan 8.360 nan 0.000 0.447 278 L N 0.177 121.394 121.223 -0.010 0.000 2.079 278 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 278 L C 2.702 179.520 176.870 -0.087 0.000 1.081 278 L CA 1.585 56.404 54.840 -0.036 0.000 0.752 278 L CB -0.680 41.370 42.059 -0.014 0.000 0.896 278 L HN 0.395 nan 8.230 nan 0.000 0.433 279 H N 0.468 119.413 119.070 -0.208 0.000 2.353 279 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 279 H C 1.399 176.635 175.328 -0.154 0.000 1.090 279 H CA 1.225 57.139 56.048 -0.223 0.000 1.327 279 H CB 0.422 30.053 29.762 -0.218 0.000 1.383 279 H HN 0.275 nan 8.280 nan 0.000 0.508 280 E N 0.451 120.565 120.200 -0.144 0.000 2.463 280 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 280 E C 1.003 177.537 176.600 -0.111 0.000 1.083 280 E CA 0.110 56.426 56.400 -0.139 0.000 0.872 280 E CB 0.329 29.938 29.700 -0.153 0.000 0.966 280 E HN 0.553 nan 8.360 nan 0.000 0.491 281 L N -1.333 119.818 121.223 -0.119 0.000 3.259 281 L HA 0.249 4.589 4.340 -0.000 0.000 0.292 281 L C 1.022 177.836 176.870 -0.094 0.000 1.219 281 L CA 0.094 54.885 54.840 -0.081 0.000 1.035 281 L CB 0.741 42.770 42.059 -0.050 0.000 1.424 281 L HN 0.114 nan 8.230 nan 0.000 0.603 282 G N 1.049 109.759 108.800 -0.151 0.000 2.179 282 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.257 282 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.257 282 G C 0.643 175.485 174.900 -0.096 0.000 1.010 282 G CA 0.564 45.578 45.100 -0.143 0.000 0.736 282 G HN 0.359 nan 8.290 nan 0.000 0.513 283 L N -1.388 119.783 121.223 -0.087 0.000 2.592 283 L HA 0.355 4.695 4.340 -0.000 0.000 0.227 283 L C 0.655 177.508 176.870 -0.028 0.000 1.127 283 L CA -0.085 54.729 54.840 -0.043 0.000 0.884 283 L CB 0.012 42.056 42.059 -0.027 0.000 1.065 283 L HN 0.130 nan 8.230 nan 0.000 0.457 284 L N 0.192 121.381 121.223 -0.056 0.000 2.334 284 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 284 L C -0.046 176.843 176.870 0.032 0.000 1.013 284 L CA -0.420 54.410 54.840 -0.017 0.000 0.816 284 L CB 1.663 43.641 42.059 -0.134 0.000 1.278 284 L HN -0.039 nan 8.230 nan 0.000 0.431 285 K N 1.881 122.337 120.400 0.093 0.000 2.123 285 K HA 0.328 4.648 4.320 -0.000 0.000 0.259 285 K C -0.541 176.155 176.600 0.159 0.000 0.960 285 K CA -0.772 55.575 56.287 0.099 0.000 0.872 285 K CB 0.942 33.489 32.500 0.077 0.000 1.079 285 K HN 0.535 nan 8.250 nan 0.000 0.440 286 D N 1.889 122.365 120.400 0.127 0.000 2.751 286 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 286 D C -0.645 175.762 176.300 0.178 0.000 1.149 286 D CA 1.235 55.311 54.000 0.127 0.000 0.682 286 D CB -0.806 40.059 40.800 0.109 0.000 1.068 286 D HN 0.518 nan 8.370 nan 0.000 0.429 287 H N 0.124 119.249 119.070 0.092 0.000 2.589 287 H HA 0.408 4.964 4.556 -0.000 0.000 0.335 287 H C -0.904 174.486 175.328 0.103 0.000 1.019 287 H CA -0.236 55.860 56.048 0.080 0.000 1.213 287 H CB 1.744 31.576 29.762 0.118 0.000 1.472 287 H HN 0.031 nan 8.280 nan 0.000 0.508 288 S N 4.280 119.827 115.700 -0.255 0.000 2.565 288 S HA 0.251 4.721 4.470 -0.000 0.000 0.290 288 S C 1.239 175.563 174.600 -0.460 0.000 1.150 288 S CA -0.752 57.334 58.200 -0.190 0.000 1.058 288 S CB 1.052 64.169 63.200 -0.138 0.000 1.032 288 S HN 0.711 nan 8.310 nan 0.000 0.510 289 L N 2.898 123.878 121.223 -0.405 0.000 2.217 289 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 289 L C 2.596 179.352 176.870 -0.190 0.000 1.107 289 L CA 1.046 55.686 54.840 -0.334 0.000 0.783 289 L CB -0.384 41.501 42.059 -0.289 0.000 0.919 289 L HN 0.832 nan 8.230 nan 0.000 0.442 290 E N 0.445 120.553 120.200 -0.153 0.000 2.049 290 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 290 E C 1.390 177.909 176.600 -0.135 0.000 1.007 290 E CA 1.278 57.612 56.400 -0.110 0.000 0.809 290 E CB -0.141 29.509 29.700 -0.083 0.000 0.749 290 E HN 0.373 nan 8.360 nan 0.000 0.450 291 G N 1.215 109.901 108.800 -0.190 0.000 3.939 291 G HA2 0.108 4.068 3.960 -0.000 0.000 0.268 291 G HA3 0.108 4.068 3.960 -0.000 0.000 0.268 291 G C -0.363 174.344 174.900 -0.322 0.000 1.172 291 G CA -0.506 44.476 45.100 -0.196 0.000 1.614 291 G HN 0.164 nan 8.290 nan 0.000 0.639 292 R N -0.997 119.344 120.500 -0.264 0.000 2.582 292 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 292 R C -0.031 176.215 176.300 -0.089 0.000 1.078 292 R CA -0.476 55.454 56.100 -0.284 0.000 1.127 292 R CB 0.749 31.009 30.300 -0.066 0.000 1.038 292 R HN 0.148 nan 8.270 nan 0.000 0.500 293 Y N 0.753 121.083 120.300 0.051 0.000 2.231 293 Y HA 0.137 4.687 4.550 -0.000 0.000 0.294 293 Y C 0.535 176.387 175.900 -0.081 0.000 1.120 293 Y CA 0.072 58.129 58.100 -0.071 0.000 1.141 293 Y CB -0.192 38.162 38.460 -0.177 0.000 1.022 293 Y HN 0.362 nan 8.280 nan 0.000 0.523 294 F N 1.818 122.000 119.950 0.387 0.000 2.375 294 F HA 0.365 4.891 4.527 -0.000 0.000 0.362 294 F C 0.144 176.176 175.800 0.387 0.000 1.129 294 F CA -0.685 57.485 58.000 0.283 0.000 1.154 294 F CB 0.353 39.249 39.000 -0.173 0.000 1.205 294 F HN -0.126 nan 8.300 nan 0.000 0.513 295 Q N 2.729 122.943 119.800 0.690 0.000 2.325 295 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 295 Q C 0.794 177.058 176.000 0.440 0.000 0.968 295 Q CA -0.436 55.672 55.803 0.509 0.000 0.877 295 Q CB 1.079 30.099 28.738 0.470 0.000 1.253 295 Q HN 0.712 nan 8.270 nan 0.000 0.448 296 N N 1.925 120.846 118.700 0.369 0.000 2.571 296 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 296 N C -0.250 175.348 175.510 0.146 0.000 1.154 296 N CA 0.029 53.218 53.050 0.232 0.000 0.907 296 N CB -0.084 38.522 38.487 0.199 0.000 0.977 296 N HN 0.550 nan 8.380 nan 0.000 0.449 297 Y N 1.260 121.560 120.300 -0.001 0.000 2.556 297 Y HA 0.283 4.833 4.550 -0.000 0.000 0.352 297 Y C 0.558 176.392 175.900 -0.110 0.000 1.006 297 Y CA -1.299 56.779 58.100 -0.036 0.000 1.277 297 Y CB 0.357 38.807 38.460 -0.017 0.000 1.136 297 Y HN -0.095 nan 8.280 nan 0.000 0.523 298 S N 5.561 121.100 115.700 -0.267 0.000 2.560 298 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 298 S C -0.621 173.782 174.600 -0.328 0.000 1.350 298 S CA 0.243 58.226 58.200 -0.362 0.000 1.024 298 S CB 0.056 63.133 63.200 -0.205 0.000 0.864 298 S HN 0.917 nan 8.310 nan 0.000 0.536 299 Y N 1.345 121.353 120.300 -0.487 0.000 2.669 299 Y HA 0.640 5.190 4.550 -0.000 0.000 0.335 299 Y C 1.084 176.906 175.900 -0.129 0.000 1.116 299 Y CA -0.491 57.432 58.100 -0.295 0.000 1.081 299 Y CB 0.361 38.560 38.460 -0.434 0.000 1.297 299 Y HN 0.840 nan 8.280 nan 0.000 0.484 300 G N 0.942 109.402 108.800 -0.566 0.000 3.898 300 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.267 300 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.267 300 G C 0.459 174.914 174.900 -0.741 0.000 0.909 300 G CA 1.606 46.306 45.100 -0.666 0.000 0.790 300 G HN 1.613 nan 8.290 nan 0.000 1.411 301 G N -2.928 105.249 108.800 -1.039 0.000 2.827 301 G HA2 0.631 4.591 3.960 -0.000 0.000 0.296 301 G HA3 0.631 4.591 3.960 -0.000 0.000 0.296 301 G C -0.911 173.891 174.900 -0.164 0.000 1.362 301 G CA 0.094 44.942 45.100 -0.419 0.000 0.809 301 G HN 1.042 nan 8.290 nan 0.000 0.522 302 V N -0.360 119.532 119.914 -0.037 0.000 2.834 302 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 302 V C 0.021 176.127 176.094 0.020 0.000 1.066 302 V CA -0.545 61.752 62.300 -0.004 0.000 1.052 302 V CB 1.239 33.125 31.823 0.105 0.000 1.021 302 V HN 0.526 nan 8.190 nan 0.000 0.480 303 I N 2.563 123.120 120.570 -0.022 0.000 2.404 303 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 303 I C 0.098 176.383 176.117 0.280 0.000 0.992 303 I CA -0.517 60.849 61.300 0.110 0.000 1.149 303 I CB 1.759 39.817 38.000 0.097 0.000 1.315 303 I HN 0.664 nan 8.210 nan 0.000 0.446 304 Q N 5.107 125.054 119.800 0.245 0.000 2.337 304 Q HA 0.267 4.607 4.340 -0.000 0.000 0.270 304 Q C -0.893 175.337 176.000 0.383 0.000 1.002 304 Q CA 0.197 56.180 55.803 0.299 0.000 0.888 304 Q CB 1.572 30.602 28.738 0.487 0.000 1.222 304 Q HN 0.510 nan 8.270 nan 0.000 0.400 305 D N 0.036 120.592 120.400 0.260 0.000 2.809 305 D HA 0.047 4.687 4.640 -0.000 0.000 0.336 305 D C -0.373 175.987 176.300 0.099 0.000 1.367 305 D CA -0.525 53.664 54.000 0.316 0.000 0.815 305 D CB 0.745 41.818 40.800 0.455 0.000 1.381 305 D HN 0.261 nan 8.370 nan 0.000 0.471 306 D N -0.810 119.661 120.400 0.120 0.000 2.311 306 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 306 D C 1.391 177.657 176.300 -0.056 0.000 0.972 306 D CA 1.160 55.083 54.000 -0.130 0.000 0.887 306 D CB -0.231 40.389 40.800 -0.300 0.000 0.915 306 D HN 0.533 nan 8.370 nan 0.000 0.497 307 H N -1.198 117.830 119.070 -0.071 0.000 2.535 307 H HA 0.087 4.643 4.556 -0.000 0.000 0.273 307 H C 2.043 177.394 175.328 0.039 0.000 0.983 307 H CA -0.032 56.029 56.048 0.022 0.000 1.238 307 H CB 0.029 29.706 29.762 -0.142 0.000 1.412 307 H HN 0.001 nan 8.280 nan 0.000 0.562 308 I N 1.820 121.983 120.570 -0.678 0.000 2.163 308 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 308 I C -0.502 175.431 176.117 -0.307 0.000 1.085 308 I CA 1.005 61.973 61.300 -0.554 0.000 1.347 308 I CB -1.767 35.970 38.000 -0.439 0.000 1.044 308 I HN 0.308 nan 8.210 nan 0.000 0.408 309 P HA -0.141 nan 4.420 nan 0.000 0.219 309 P C 1.749 178.748 177.300 -0.501 0.000 1.146 309 P CA 1.505 64.330 63.100 -0.459 0.000 0.808 309 P CB -0.088 31.228 31.700 -0.639 0.000 0.779 310 F N -1.864 117.991 119.950 -0.159 0.000 2.262 310 F HA 0.026 4.553 4.527 -0.000 0.000 0.292 310 F C 2.151 177.875 175.800 -0.127 0.000 1.081 310 F CA 0.311 58.245 58.000 -0.111 0.000 1.355 310 F CB -1.074 37.892 39.000 -0.056 0.000 1.069 310 F HN -0.204 nan 8.300 nan 0.000 0.506 311 L N 1.524 122.757 121.223 0.016 0.000 2.046 311 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 311 L C 2.600 179.411 176.870 -0.099 0.000 1.077 311 L CA 1.735 56.527 54.840 -0.080 0.000 0.747 311 L CB -0.654 41.318 42.059 -0.145 0.000 0.896 311 L HN 0.152 nan 8.230 nan 0.000 0.432 312 R N -0.809 119.616 120.500 -0.124 0.000 2.237 312 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 312 R C 1.604 177.835 176.300 -0.115 0.000 1.080 312 R CA 1.290 57.316 56.100 -0.122 0.000 0.995 312 R CB -0.423 29.787 30.300 -0.149 0.000 0.875 312 R HN 0.284 nan 8.270 nan 0.000 0.462 313 R N -0.010 120.420 120.500 -0.117 0.000 2.468 313 R HA 0.190 4.529 4.340 -0.000 0.000 0.280 313 R C 0.218 176.464 176.300 -0.089 0.000 0.963 313 R CA 0.401 56.436 56.100 -0.110 0.000 1.083 313 R CB 1.127 31.348 30.300 -0.131 0.000 1.200 313 R HN 0.515 nan 8.270 nan 0.000 0.541 314 G N 0.780 109.536 108.800 -0.073 0.000 2.147 314 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 314 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 314 G C 0.052 174.921 174.900 -0.052 0.000 1.005 314 G CA -0.032 45.028 45.100 -0.065 0.000 0.713 314 G HN 0.147 nan 8.290 nan 0.000 0.515 315 V N 1.731 121.631 119.914 -0.024 0.000 2.465 315 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 315 V C -1.421 174.660 176.094 -0.022 0.000 1.045 315 V CA -1.448 60.851 62.300 -0.001 0.000 0.938 315 V CB 1.566 33.431 31.823 0.070 0.000 0.986 315 V HN 0.175 nan 8.190 nan 0.000 0.467 316 P HA 0.371 nan 4.420 nan 0.000 0.275 316 P C -0.996 176.296 177.300 -0.015 0.000 1.227 316 P CA -0.148 62.953 63.100 0.002 0.000 0.781 316 P CB 0.997 32.749 31.700 0.087 0.000 0.906 317 V N 3.506 123.395 119.914 -0.042 0.000 2.789 317 V HA 0.374 4.494 4.120 -0.000 0.000 0.311 317 V C -0.615 175.582 176.094 0.171 0.000 1.073 317 V CA -0.689 61.598 62.300 -0.022 0.000 0.921 317 V CB 2.282 34.013 31.823 -0.153 0.000 1.009 317 V HN 0.311 nan 8.190 nan 0.000 0.426 318 L N 3.673 125.008 121.223 0.185 0.000 2.318 318 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 318 L C -0.304 176.755 176.870 0.314 0.000 1.008 318 L CA -0.073 54.954 54.840 0.312 0.000 0.846 318 L CB 0.856 43.007 42.059 0.154 0.000 1.220 318 L HN 0.762 nan 8.230 nan 0.000 0.423 319 H N 6.013 125.282 119.070 0.332 0.000 2.820 319 H HA 0.339 4.895 4.556 -0.000 0.000 0.278 319 H C -0.650 174.872 175.328 0.322 0.000 1.142 319 H CA -0.658 55.489 56.048 0.165 0.000 1.346 319 H CB 0.666 30.389 29.762 -0.065 0.000 1.438 319 H HN 0.550 nan 8.280 nan 0.000 0.473 320 L N 8.296 129.702 121.223 0.304 0.000 2.422 320 L HA 0.282 4.622 4.340 -0.000 0.000 0.256 320 L C -0.298 176.741 176.870 0.281 0.000 1.202 320 L CA 0.034 54.991 54.840 0.196 0.000 1.119 320 L CB -0.181 41.852 42.059 -0.042 0.000 1.383 320 L HN 0.567 nan 8.230 nan 0.000 0.411 321 I N 3.097 123.841 120.570 0.291 0.000 2.608 321 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 321 I C -2.435 173.869 176.117 0.311 0.000 1.049 321 I CA -2.199 59.204 61.300 0.171 0.000 1.063 321 I CB 3.384 41.194 38.000 -0.316 0.000 1.248 321 I HN 0.117 nan 8.210 nan 0.000 0.424 322 P HA 0.237 nan 4.420 nan 0.000 0.282 322 P C -1.443 175.871 177.300 0.023 0.000 1.259 322 P CA -0.540 62.394 63.100 -0.276 0.000 0.826 322 P CB 1.544 32.889 31.700 -0.592 0.000 1.064 323 S N 1.456 117.100 115.700 -0.093 0.000 2.779 323 S HA 0.612 5.082 4.470 -0.000 0.000 0.293 323 S C -2.776 171.696 174.600 -0.214 0.000 1.150 323 S CA -1.545 56.569 58.200 -0.143 0.000 1.057 323 S CB 0.259 63.313 63.200 -0.245 0.000 1.021 323 S HN 0.172 nan 8.310 nan 0.000 0.485 324 P HA 0.441 nan 4.420 nan 0.000 0.278 324 P C -0.577 176.719 177.300 -0.007 0.000 1.266 324 P CA -0.679 62.317 63.100 -0.174 0.000 0.807 324 P CB 0.304 31.907 31.700 -0.161 0.000 1.094 325 F N -0.041 119.747 119.950 -0.269 0.000 2.496 325 F HA 0.214 4.741 4.527 -0.000 0.000 0.344 325 F C -1.429 174.292 175.800 -0.132 0.000 1.155 325 F CA -2.446 55.391 58.000 -0.272 0.000 1.302 325 F CB -1.729 36.941 39.000 -0.551 0.000 1.159 325 F HN 0.175 nan 8.300 nan 0.000 0.595 326 P HA -0.053 nan 4.420 nan 0.000 0.264 326 P C 0.884 178.283 177.300 0.165 0.000 1.179 326 P CA 0.294 63.460 63.100 0.110 0.000 0.763 326 P CB 0.437 32.211 31.700 0.124 0.000 0.806 327 E N 1.455 121.719 120.200 0.107 0.000 2.219 327 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 327 E C 1.289 177.978 176.600 0.149 0.000 0.998 327 E CA 1.445 57.909 56.400 0.106 0.000 0.818 327 E CB 0.046 29.781 29.700 0.060 0.000 0.741 327 E HN 0.382 nan 8.360 nan 0.000 0.477 328 V N -2.501 117.511 119.914 0.164 0.000 3.649 328 V HA 0.059 4.179 4.120 -0.000 0.000 0.275 328 V C 0.549 176.797 176.094 0.257 0.000 1.281 328 V CA -0.479 61.917 62.300 0.161 0.000 1.143 328 V CB -1.127 30.765 31.823 0.116 0.000 0.892 328 V HN 0.207 nan 8.190 nan 0.000 0.441 329 W N 2.829 124.200 121.300 0.118 0.000 2.409 329 W HA 0.114 4.774 4.660 0.000 0.000 0.338 329 W C 1.039 177.706 176.519 0.247 0.000 1.273 329 W CA 1.161 58.604 57.345 0.163 0.000 1.299 329 W CB -0.751 28.779 29.460 0.117 0.000 1.192 329 W HN 0.589 nan 8.180 nan 0.000 0.565 330 H N 2.383 121.232 119.070 -0.368 0.000 2.791 330 H HA -0.226 4.330 4.556 -0.000 0.000 0.302 330 H C 0.311 175.343 175.328 -0.494 0.000 1.198 330 H CA 0.820 56.504 56.048 -0.607 0.000 1.145 330 H CB -1.580 27.535 29.762 -1.078 0.000 1.385 330 H HN 0.492 nan 8.280 nan 0.000 0.409 331 T N -3.530 110.953 114.554 -0.117 0.000 2.887 331 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 331 T C 1.191 175.896 174.700 0.008 0.000 1.087 331 T CA -1.174 60.811 62.100 -0.191 0.000 1.009 331 T CB 1.699 70.535 68.868 -0.053 0.000 1.203 331 T HN 0.050 nan 8.240 nan 0.000 0.518 332 M N 0.771 120.332 119.600 -0.064 0.000 2.630 332 M HA 0.049 4.529 4.480 -0.000 0.000 0.254 332 M C 0.524 176.826 176.300 0.004 0.000 1.092 332 M CA 0.716 56.029 55.300 0.022 0.000 1.087 332 M CB -1.062 31.527 32.600 -0.018 0.000 1.453 332 M HN 0.631 nan 8.290 nan 0.000 0.509 333 D N 0.549 120.955 120.400 0.010 0.000 2.363 333 D HA -0.063 4.577 4.640 -0.000 0.000 0.220 333 D C 0.430 176.740 176.300 0.016 0.000 0.994 333 D CA 0.628 54.635 54.000 0.012 0.000 0.890 333 D CB -0.157 40.655 40.800 0.020 0.000 0.906 333 D HN 0.251 nan 8.370 nan 0.000 0.530 334 D N 1.572 121.988 120.400 0.027 0.000 2.662 334 D HA -0.018 4.621 4.640 -0.000 0.000 0.228 334 D C -0.111 176.108 176.300 -0.135 0.000 1.093 334 D CA -0.092 53.899 54.000 -0.016 0.000 1.075 334 D CB -0.687 40.146 40.800 0.054 0.000 1.122 334 D HN 0.143 nan 8.370 nan 0.000 0.475 335 N N -0.815 117.839 118.700 -0.078 0.000 3.091 335 N HA 0.148 4.888 4.740 -0.000 0.000 0.329 335 N C 0.892 176.376 175.510 -0.043 0.000 1.430 335 N CA -0.767 52.228 53.050 -0.091 0.000 0.755 335 N CB 0.459 38.910 38.487 -0.060 0.000 1.626 335 N HN -0.007 nan 8.380 nan 0.000 0.614 336 E N -0.414 119.770 120.200 -0.026 0.000 2.077 336 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 336 E C 1.156 177.835 176.600 0.131 0.000 0.989 336 E CA 1.147 57.570 56.400 0.038 0.000 0.800 336 E CB -0.036 29.702 29.700 0.064 0.000 0.746 336 E HN 0.728 nan 8.360 nan 0.000 0.452 337 E N 0.075 120.329 120.200 0.091 0.000 2.209 337 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 337 E C 1.271 177.923 176.600 0.087 0.000 0.993 337 E CA 0.950 57.404 56.400 0.091 0.000 0.819 337 E CB -0.010 29.721 29.700 0.052 0.000 0.745 337 E HN 0.229 nan 8.360 nan 0.000 0.477 338 N N 0.309 119.052 118.700 0.071 0.000 2.398 338 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 338 N C 0.191 175.752 175.510 0.085 0.000 1.122 338 N CA 0.155 53.244 53.050 0.065 0.000 0.866 338 N CB 0.298 38.812 38.487 0.046 0.000 0.970 338 N HN 0.188 nan 8.380 nan 0.000 0.462 339 L N 0.440 121.740 121.223 0.128 0.000 2.453 339 L HA 0.166 4.506 4.340 -0.000 0.000 0.261 339 L C 0.158 177.162 176.870 0.224 0.000 1.179 339 L CA -0.250 54.694 54.840 0.173 0.000 0.813 339 L CB 0.530 42.721 42.059 0.220 0.000 1.110 339 L HN -0.086 nan 8.230 nan 0.000 0.466 340 D N 0.091 120.616 120.400 0.208 0.000 2.454 340 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 340 D C 0.708 177.134 176.300 0.210 0.000 1.129 340 D CA -0.344 53.756 54.000 0.167 0.000 0.877 340 D CB 1.097 41.959 40.800 0.104 0.000 1.082 340 D HN 0.550 nan 8.370 nan 0.000 0.537 341 E N 1.883 122.188 120.200 0.175 0.000 2.085 341 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 341 E C 1.048 177.732 176.600 0.140 0.000 0.994 341 E CA 1.132 57.623 56.400 0.152 0.000 0.801 341 E CB 0.264 29.846 29.700 -0.196 0.000 0.743 341 E HN 0.418 nan 8.360 nan 0.000 0.453 342 S N -0.168 115.593 115.700 0.102 0.000 2.368 342 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 342 S C 1.988 176.695 174.600 0.178 0.000 1.030 342 S CA 1.529 59.805 58.200 0.127 0.000 0.999 342 S CB -0.359 62.913 63.200 0.120 0.000 0.844 342 S HN 0.382 nan 8.310 nan 0.000 0.459 343 T N 2.607 117.260 114.554 0.165 0.000 2.684 343 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 343 T C 1.735 176.483 174.700 0.080 0.000 1.036 343 T CA 1.273 63.446 62.100 0.122 0.000 1.148 343 T CB -0.416 68.466 68.868 0.023 0.000 0.863 343 T HN 0.335 nan 8.240 nan 0.000 0.436 344 I N 1.062 121.703 120.570 0.120 0.000 2.252 344 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 344 I C 2.527 178.728 176.117 0.141 0.000 1.102 344 I CA 1.178 62.552 61.300 0.123 0.000 1.385 344 I CB -0.381 37.725 38.000 0.177 0.000 1.064 344 I HN 0.156 nan 8.210 nan 0.000 0.414 345 D N 1.294 121.793 120.400 0.163 0.000 2.104 345 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 345 D C 1.907 178.297 176.300 0.150 0.000 0.994 345 D CA 1.558 55.646 54.000 0.147 0.000 0.830 345 D CB -0.146 40.732 40.800 0.130 0.000 0.959 345 D HN 0.175 nan 8.370 nan 0.000 0.452 346 N N -0.013 118.802 118.700 0.191 0.000 2.069 346 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 346 N C 2.125 177.781 175.510 0.243 0.000 1.031 346 N CA 0.689 53.890 53.050 0.252 0.000 0.852 346 N CB -0.530 38.228 38.487 0.453 0.000 1.018 346 N HN 0.308 nan 8.380 nan 0.000 0.423 347 L N 1.092 122.431 121.223 0.193 0.000 2.083 347 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 347 L C 1.927 178.875 176.870 0.131 0.000 1.083 347 L CA 0.769 55.704 54.840 0.159 0.000 0.752 347 L CB -0.451 41.642 42.059 0.056 0.000 0.899 347 L HN 0.132 nan 8.230 nan 0.000 0.433 348 N N 0.628 119.397 118.700 0.114 0.000 2.036 348 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 348 N C 1.755 177.329 175.510 0.106 0.000 1.037 348 N CA 1.529 54.640 53.050 0.101 0.000 0.855 348 N CB -0.225 38.322 38.487 0.100 0.000 1.033 348 N HN 0.350 nan 8.380 nan 0.000 0.423 349 K N 0.613 121.082 120.400 0.114 0.000 2.009 349 K HA -0.052 4.268 4.320 -0.000 0.000 0.210 349 K C 2.215 178.884 176.600 0.116 0.000 1.049 349 K CA 1.083 57.432 56.287 0.105 0.000 0.929 349 K CB -0.264 32.294 32.500 0.096 0.000 0.714 349 K HN 0.171 nan 8.250 nan 0.000 0.440 350 I N 0.861 121.516 120.570 0.142 0.000 2.208 350 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 350 I C 2.391 178.586 176.117 0.132 0.000 1.097 350 I CA 0.803 62.189 61.300 0.144 0.000 1.363 350 I CB -0.246 37.877 38.000 0.207 0.000 1.051 350 I HN 0.127 nan 8.210 nan 0.000 0.413 351 L N 0.569 121.859 121.223 0.112 0.000 2.027 351 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 351 L C 2.531 179.494 176.870 0.154 0.000 1.074 351 L CA 1.785 56.681 54.840 0.093 0.000 0.745 351 L CB -0.608 41.477 42.059 0.043 0.000 0.898 351 L HN 0.194 nan 8.230 nan 0.000 0.433 352 Q N -1.033 118.844 119.800 0.128 0.000 2.061 352 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 352 Q C 2.183 178.265 176.000 0.137 0.000 0.984 352 Q CA 2.191 58.070 55.803 0.126 0.000 0.846 352 Q CB -0.407 28.392 28.738 0.102 0.000 0.902 352 Q HN 0.473 nan 8.270 nan 0.000 0.421 353 V N 0.510 120.504 119.914 0.134 0.000 2.295 353 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 353 V C 1.891 178.076 176.094 0.151 0.000 1.049 353 V CA 1.970 64.341 62.300 0.120 0.000 1.024 353 V CB -0.647 31.237 31.823 0.101 0.000 0.648 353 V HN 0.352 nan 8.190 nan 0.000 0.447 354 F N 0.525 120.510 119.950 0.058 0.000 2.120 354 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 354 F C 2.201 178.073 175.800 0.120 0.000 1.095 354 F CA 2.088 60.137 58.000 0.082 0.000 1.249 354 F CB -0.183 38.831 39.000 0.022 0.000 0.995 354 F HN -0.035 nan 8.300 nan 0.000 0.480 355 V N 0.671 120.783 119.914 0.330 0.000 2.307 355 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 355 V C 2.431 178.613 176.094 0.147 0.000 1.045 355 V CA 1.866 64.306 62.300 0.234 0.000 1.024 355 V CB -0.703 31.239 31.823 0.198 0.000 0.651 355 V HN 0.375 nan 8.190 nan 0.000 0.449 356 L N -0.256 121.040 121.223 0.121 0.000 1.989 356 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 356 L C 2.636 179.555 176.870 0.081 0.000 1.071 356 L CA 1.963 56.859 54.840 0.094 0.000 0.749 356 L CB -0.676 41.427 42.059 0.073 0.000 0.890 356 L HN 0.392 nan 8.230 nan 0.000 0.431 357 E N -1.004 119.217 120.200 0.036 0.000 2.118 357 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 357 E C 2.041 178.671 176.600 0.050 0.000 0.992 357 E CA 1.564 57.959 56.400 -0.009 0.000 0.804 357 E CB -0.175 29.496 29.700 -0.049 0.000 0.741 357 E HN 0.449 nan 8.360 nan 0.000 0.458 358 Y N 0.858 121.093 120.300 -0.109 0.000 2.200 358 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 358 Y C 1.935 177.947 175.900 0.187 0.000 1.137 358 Y CA 1.233 59.301 58.100 -0.053 0.000 1.163 358 Y CB 0.135 38.377 38.460 -0.364 0.000 0.988 358 Y HN -0.047 nan 8.280 nan 0.000 0.518 359 L N -1.283 120.131 121.223 0.317 0.000 2.313 359 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 359 L C -0.003 177.021 176.870 0.256 0.000 1.119 359 L CA 0.828 55.806 54.840 0.229 0.000 0.809 359 L CB -0.422 41.725 42.059 0.147 0.000 0.933 359 L HN 0.347 nan 8.230 nan 0.000 0.449 360 H N -0.400 118.696 119.070 0.043 0.000 3.060 360 H HA -0.061 4.495 4.556 -0.000 0.000 0.338 360 H C -0.474 174.862 175.328 0.014 0.000 1.327 360 H CA -0.212 55.845 56.048 0.016 0.000 1.227 360 H CB -1.488 28.285 29.762 0.019 0.000 1.481 360 H HN 0.223 nan 8.280 nan 0.000 0.450 361 L N 0.000 121.283 121.223 0.100 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 361 L CA 0.000 54.878 54.840 0.064 0.000 0.813 361 L CB 0.000 42.097 42.059 0.064 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502