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 3pbe_1_A 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 AFLHFSPQDS 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 0.000 177.598 177.584 0.023 0.000 1.274 33 A CA 0.000 52.044 52.037 0.012 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 34 S N 1.220 116.954 115.700 0.057 0.000 2.560 34 S HA 0.425 4.862 4.470 -0.055 0.000 0.284 34 S C 1.325 175.933 174.600 0.014 0.000 1.327 34 S CA 0.470 58.735 58.200 0.108 0.000 1.055 34 S CB 0.713 64.102 63.200 0.314 0.000 0.868 34 S HN 1.902 nan 8.310 nan 0.000 0.506 35 A N 6.267 129.118 122.820 0.052 0.000 2.327 35 A HA 0.164 4.451 4.320 -0.055 0.000 0.228 35 A C 1.564 179.179 177.584 0.051 0.000 1.275 35 A CA -0.156 51.895 52.037 0.023 0.000 0.875 35 A CB -0.624 18.415 19.000 0.065 0.000 0.925 35 A HN 1.019 nan 8.150 nan 0.000 0.493 36 W N -0.086 121.249 121.300 0.058 0.000 2.374 36 W HA -0.045 4.581 4.660 -0.055 0.000 0.288 36 W C -1.897 174.679 176.519 0.095 0.000 1.218 36 W CA 1.137 58.521 57.345 0.065 0.000 1.245 36 W CB -1.932 27.550 29.460 0.037 0.000 1.126 36 W HN 0.256 nan 8.180 nan 0.000 0.545 37 P HA -0.067 nan 4.420 nan 0.000 0.237 37 P C 0.922 178.184 177.300 -0.063 0.000 1.178 37 P CA 1.717 64.557 63.100 -0.433 0.000 0.766 37 P CB -0.215 31.141 31.700 -0.573 0.000 0.876 38 E N -0.342 119.868 120.200 0.016 0.000 2.435 38 E HA -0.074 4.243 4.350 -0.055 0.000 0.195 38 E C 1.467 178.186 176.600 0.199 0.000 1.029 38 E CA 0.255 56.718 56.400 0.106 0.000 0.865 38 E CB -0.179 29.621 29.700 0.167 0.000 0.833 38 E HN 0.426 nan 8.360 nan 0.000 0.510 39 E N 1.531 121.883 120.200 0.252 0.000 2.118 39 E HA -0.241 4.076 4.350 -0.055 0.000 0.195 39 E C 1.922 178.677 176.600 0.259 0.000 0.992 39 E CA 1.336 57.921 56.400 0.308 0.000 0.804 39 E CB -0.136 29.730 29.700 0.278 0.000 0.741 39 E HN 0.272 nan 8.360 nan 0.000 0.458 40 K N 0.715 121.234 120.400 0.199 0.000 2.209 40 K HA -0.136 4.150 4.320 -0.055 0.000 0.204 40 K C 1.315 178.026 176.600 0.185 0.000 1.048 40 K CA 1.718 58.134 56.287 0.215 0.000 0.940 40 K CB -0.271 32.342 32.500 0.188 0.000 0.729 40 K HN 0.092 nan 8.250 nan 0.000 0.451 41 N N -0.345 118.340 118.700 -0.024 0.000 2.309 41 N HA -0.116 4.591 4.740 -0.055 0.000 0.182 41 N C 0.583 175.816 175.510 -0.462 0.000 1.018 41 N CA 0.999 53.867 53.050 -0.304 0.000 0.876 41 N CB -0.035 38.059 38.487 -0.655 0.000 0.972 41 N HN 0.260 nan 8.380 nan 0.000 0.434 42 Y N -1.102 119.306 120.300 0.179 0.000 2.445 42 Y HA 0.206 4.723 4.550 -0.055 0.000 0.247 42 Y C 0.322 176.313 175.900 0.153 0.000 1.129 42 Y CA -0.642 57.534 58.100 0.127 0.000 1.251 42 Y CB -0.505 38.011 38.460 0.094 0.000 1.176 42 Y HN 0.052 nan 8.280 nan 0.000 0.522 43 H N 2.025 121.218 119.070 0.205 0.000 3.001 43 H HA 0.167 4.690 4.556 -0.056 0.000 0.334 43 H C -0.239 175.208 175.328 0.200 0.000 1.034 43 H CA 0.477 56.626 56.048 0.168 0.000 1.420 43 H CB 0.495 30.316 29.762 0.099 0.000 1.405 43 H HN 0.032 nan 8.280 nan 0.000 0.593 44 Q N 5.528 125.112 119.800 -0.360 0.000 2.387 44 Q HA 0.344 4.651 4.340 -0.055 0.000 0.273 44 Q C -2.488 173.366 176.000 -0.243 0.000 1.089 44 Q CA -2.192 53.492 55.803 -0.200 0.000 0.824 44 Q CB 1.943 30.607 28.738 -0.122 0.000 1.367 44 Q HN 0.628 nan 8.270 nan 0.000 0.443 45 P HA 0.268 nan 4.420 nan 0.000 0.276 45 P C -1.225 175.913 177.300 -0.270 0.000 1.244 45 P CA -0.419 62.641 63.100 -0.066 0.000 0.801 45 P CB 0.769 32.505 31.700 0.060 0.000 1.006 46 A N 3.590 126.143 122.820 -0.446 0.000 2.341 46 A HA 0.423 4.710 4.320 -0.055 0.000 0.326 46 A C 0.465 177.926 177.584 -0.205 0.000 1.402 46 A CA -0.757 51.004 52.037 -0.460 0.000 0.957 46 A CB -0.852 17.728 19.000 -0.701 0.000 1.151 46 A HN 0.454 nan 8.150 nan 0.000 0.533 47 I N 2.916 123.402 120.570 -0.140 0.000 2.618 47 I HA 0.019 4.156 4.170 -0.055 0.000 0.284 47 I C 0.157 176.244 176.117 -0.051 0.000 1.146 47 I CA 0.195 61.453 61.300 -0.070 0.000 1.425 47 I CB 0.684 38.653 38.000 -0.052 0.000 1.383 47 I HN 0.473 nan 8.210 nan 0.000 0.562 48 L N 6.338 127.547 121.223 -0.024 0.000 2.380 48 L HA 0.156 4.463 4.340 -0.055 0.000 0.273 48 L C 0.410 177.277 176.870 -0.004 0.000 1.138 48 L CA -0.636 54.198 54.840 -0.011 0.000 0.832 48 L CB 0.331 42.394 42.059 0.007 0.000 1.124 48 L HN 0.703 nan 8.230 nan 0.000 0.454 49 N N 0.899 119.596 118.700 -0.005 0.000 2.294 49 N HA 0.041 4.748 4.740 -0.055 0.000 0.248 49 N C 0.688 176.203 175.510 0.008 0.000 1.300 49 N CA -0.392 52.658 53.050 0.000 0.000 0.925 49 N CB 0.344 38.828 38.487 -0.004 0.000 1.188 49 N HN 0.464 nan 8.380 nan 0.000 0.512 50 S N -0.675 115.031 115.700 0.010 0.000 2.374 50 S HA -0.234 4.203 4.470 -0.055 0.000 0.227 50 S C 1.804 176.410 174.600 0.010 0.000 1.037 50 S CA 1.577 59.784 58.200 0.012 0.000 1.024 50 S CB -0.698 62.508 63.200 0.010 0.000 0.861 50 S HN 0.759 nan 8.310 nan 0.000 0.456 51 S N 1.561 117.266 115.700 0.008 0.000 2.368 51 S HA -0.012 4.425 4.470 -0.055 0.000 0.224 51 S C 2.038 176.644 174.600 0.010 0.000 1.029 51 S CA 1.133 59.338 58.200 0.008 0.000 0.988 51 S CB -0.469 62.735 63.200 0.005 0.000 0.838 51 S HN 0.510 nan 8.310 nan 0.000 0.462 52 A N 1.439 124.265 122.820 0.010 0.000 1.930 52 A HA 0.128 4.415 4.320 -0.055 0.000 0.217 52 A C 2.252 179.847 177.584 0.019 0.000 1.175 52 A CA 1.278 53.323 52.037 0.013 0.000 0.627 52 A CB -0.757 18.248 19.000 0.010 0.000 0.815 52 A HN 0.585 nan 8.150 nan 0.000 0.443 53 L N -1.008 120.227 121.223 0.020 0.000 2.046 53 L HA -0.202 4.105 4.340 -0.055 0.000 0.208 53 L C 2.879 179.763 176.870 0.024 0.000 1.077 53 L CA 1.472 56.328 54.840 0.025 0.000 0.747 53 L CB -0.457 41.618 42.059 0.026 0.000 0.896 53 L HN 0.373 nan 8.230 nan 0.000 0.432 54 R N -0.474 120.037 120.500 0.017 0.000 2.081 54 R HA -0.218 4.089 4.340 -0.055 0.000 0.235 54 R C 2.265 178.577 176.300 0.020 0.000 1.131 54 R CA 1.424 57.533 56.100 0.015 0.000 0.960 54 R CB -0.396 29.910 30.300 0.010 0.000 0.856 54 R HN 0.442 nan 8.270 nan 0.000 0.436 55 Q N 0.768 120.580 119.800 0.020 0.000 2.096 55 Q HA -0.183 4.124 4.340 -0.055 0.000 0.204 55 Q C 1.937 177.955 176.000 0.030 0.000 0.982 55 Q CA 1.359 57.176 55.803 0.023 0.000 0.850 55 Q CB 0.141 28.891 28.738 0.021 0.000 0.901 55 Q HN 0.239 nan 8.270 nan 0.000 0.422 56 I N 0.851 121.441 120.570 0.034 0.000 2.252 56 I HA -0.189 3.948 4.170 -0.055 0.000 0.245 56 I C 2.495 178.640 176.117 0.046 0.000 1.102 56 I CA 1.291 62.618 61.300 0.044 0.000 1.385 56 I CB -1.886 36.144 38.000 0.050 0.000 1.064 56 I HN 0.229 nan 8.210 nan 0.000 0.414 57 A N 0.714 123.558 122.820 0.040 0.000 1.908 57 A HA -0.216 4.071 4.320 -0.055 0.000 0.218 57 A C 2.241 179.848 177.584 0.038 0.000 1.181 57 A CA 1.717 53.777 52.037 0.040 0.000 0.627 57 A CB -0.676 18.341 19.000 0.028 0.000 0.818 57 A HN 0.505 nan 8.150 nan 0.000 0.445 58 E N -1.002 119.217 120.200 0.032 0.000 2.274 58 E HA -0.034 4.283 4.350 -0.055 0.000 0.194 58 E C 1.819 178.440 176.600 0.035 0.000 0.996 58 E CA 0.502 56.920 56.400 0.030 0.000 0.840 58 E CB -0.206 29.509 29.700 0.024 0.000 0.772 58 E HN 0.611 nan 8.360 nan 0.000 0.491 59 G N 0.622 109.445 108.800 0.039 0.000 2.920 59 G HA2 -0.074 3.852 3.960 -0.055 0.000 0.208 59 G HA3 -0.074 3.852 3.960 -0.055 0.000 0.208 59 G C 0.500 175.430 174.900 0.050 0.000 1.159 59 G CA 0.136 45.262 45.100 0.043 0.000 0.784 59 G HN 0.070 nan 8.290 nan 0.000 0.535 60 T N -0.535 114.052 114.554 0.055 0.000 2.895 60 T HA 0.546 4.863 4.350 -0.055 0.000 0.283 60 T C -0.578 174.161 174.700 0.065 0.000 1.014 60 T CA -0.423 61.715 62.100 0.064 0.000 1.037 60 T CB 1.564 70.475 68.868 0.072 0.000 1.006 60 T HN -0.008 nan 8.240 nan 0.000 0.468 61 S N 4.370 120.114 115.700 0.072 0.000 2.733 61 S HA 0.322 4.759 4.470 -0.055 0.000 0.307 61 S C 0.928 175.589 174.600 0.103 0.000 1.127 61 S CA -0.807 57.438 58.200 0.075 0.000 1.097 61 S CB 0.543 63.782 63.200 0.065 0.000 1.003 61 S HN 0.698 nan 8.310 nan 0.000 0.477 62 I N 5.645 126.283 120.570 0.113 0.000 2.286 62 I HA -0.095 4.042 4.170 -0.055 0.000 0.248 62 I C 2.308 178.556 176.117 0.219 0.000 1.115 62 I CA 2.376 63.782 61.300 0.177 0.000 1.392 62 I CB -0.350 37.747 38.000 0.161 0.000 1.065 62 I HN 0.810 nan 8.210 nan 0.000 0.418 63 S N -0.617 115.159 115.700 0.127 0.000 2.387 63 S HA -0.143 4.293 4.470 -0.055 0.000 0.226 63 S C 1.902 176.601 174.600 0.165 0.000 1.026 63 S CA 1.039 59.313 58.200 0.123 0.000 0.972 63 S CB -0.711 62.509 63.200 0.034 0.000 0.814 63 S HN 0.582 nan 8.310 nan 0.000 0.477 64 E N 1.052 121.326 120.200 0.124 0.000 2.077 64 E HA -0.078 4.238 4.350 -0.055 0.000 0.193 64 E C 2.111 178.787 176.600 0.126 0.000 0.989 64 E CA 1.295 57.760 56.400 0.108 0.000 0.800 64 E CB -0.291 29.455 29.700 0.076 0.000 0.746 64 E HN 0.545 nan 8.360 nan 0.000 0.452 65 M N 0.117 119.800 119.600 0.139 0.000 2.082 65 M HA -0.220 4.227 4.480 -0.055 0.000 0.258 65 M C 2.031 178.405 176.300 0.124 0.000 1.069 65 M CA 1.629 56.999 55.300 0.117 0.000 1.102 65 M CB -0.244 32.425 32.600 0.116 0.000 1.336 65 M HN 0.333 nan 8.290 nan 0.000 0.404 66 W N 1.014 122.327 121.300 0.022 0.000 2.335 66 W HA -0.279 4.347 4.660 -0.057 0.000 0.311 66 W C 2.344 178.866 176.519 0.005 0.000 1.213 66 W CA 2.273 59.626 57.345 0.013 0.000 1.274 66 W CB -0.694 28.773 29.460 0.011 0.000 1.148 66 W HN 0.490 nan 8.180 nan 0.000 0.498 67 Q N -0.415 119.537 119.800 0.253 0.000 2.137 67 Q HA -0.133 4.174 4.340 -0.055 0.000 0.198 67 Q C 1.621 177.663 176.000 0.071 0.000 0.960 67 Q CA 1.303 57.197 55.803 0.153 0.000 0.847 67 Q CB -0.156 28.660 28.738 0.131 0.000 0.915 67 Q HN 0.102 nan 8.270 nan 0.000 0.448 68 N N -0.017 118.729 118.700 0.076 0.000 2.415 68 N HA -0.012 4.695 4.740 -0.055 0.000 0.174 68 N C 0.512 176.098 175.510 0.126 0.000 1.048 68 N CA 0.811 53.907 53.050 0.076 0.000 0.895 68 N CB 0.423 38.951 38.487 0.067 0.000 1.036 68 N HN 0.257 nan 8.380 nan 0.000 0.449 69 D N -0.137 120.316 120.400 0.088 0.000 2.597 69 D HA 0.056 4.663 4.640 -0.055 0.000 0.261 69 D C 1.825 178.157 176.300 0.053 0.000 1.023 69 D CA -0.018 54.070 54.000 0.147 0.000 0.927 69 D CB 0.483 41.316 40.800 0.055 0.000 1.168 69 D HN 0.023 nan 8.370 nan 0.000 0.491 70 L N 1.306 122.462 121.223 -0.111 0.000 2.071 70 L HA 0.006 4.313 4.340 -0.055 0.000 0.201 70 L C 2.204 178.910 176.870 -0.274 0.000 1.076 70 L CA 1.662 56.348 54.840 -0.256 0.000 0.755 70 L CB -0.504 41.240 42.059 -0.525 0.000 0.915 70 L HN -0.149 nan 8.230 nan 0.000 0.445 71 Q N -0.161 119.493 119.800 -0.244 0.000 2.152 71 Q HA -0.183 4.124 4.340 -0.055 0.000 0.206 71 Q C -0.515 175.359 176.000 -0.210 0.000 0.985 71 Q CA 2.227 57.920 55.803 -0.183 0.000 0.863 71 Q CB -1.144 27.554 28.738 -0.067 0.000 0.904 71 Q HN 0.472 nan 8.270 nan 0.000 0.422 72 P HA -0.120 nan 4.420 nan 0.000 0.225 72 P C 0.601 177.663 177.300 -0.397 0.000 1.148 72 P CA 1.074 63.915 63.100 -0.432 0.000 0.779 72 P CB 0.073 31.276 31.700 -0.829 0.000 0.780 73 L N -1.876 119.152 121.223 -0.325 0.000 2.567 73 L HA 0.086 4.393 4.340 -0.055 0.000 0.225 73 L C 0.977 177.769 176.870 -0.131 0.000 1.119 73 L CA 0.069 54.802 54.840 -0.178 0.000 0.871 73 L CB -0.274 41.724 42.059 -0.102 0.000 1.036 73 L HN -0.082 nan 8.230 nan 0.000 0.459 74 L N 2.998 124.131 121.223 -0.151 0.000 2.437 74 L HA 0.268 4.575 4.340 -0.055 0.000 0.243 74 L C -0.157 176.655 176.870 -0.096 0.000 1.346 74 L CA 0.059 54.821 54.840 -0.130 0.000 1.233 74 L CB -0.621 41.356 42.059 -0.137 0.000 1.436 74 L HN 0.200 nan 8.230 nan 0.000 0.416 75 I N -3.353 117.173 120.570 -0.073 0.000 2.894 75 I HA 0.447 4.584 4.170 -0.055 0.000 0.302 75 I C -0.296 175.823 176.117 0.003 0.000 1.188 75 I CA -1.030 60.248 61.300 -0.038 0.000 1.014 75 I CB 1.980 39.957 38.000 -0.039 0.000 1.242 75 I HN 0.020 nan 8.210 nan 0.000 0.430 76 E N 3.985 124.214 120.200 0.048 0.000 2.480 76 E HA 0.100 4.417 4.350 -0.055 0.000 0.258 76 E C -0.297 176.340 176.600 0.063 0.000 0.984 76 E CA -0.013 56.466 56.400 0.131 0.000 0.930 76 E CB 0.510 30.341 29.700 0.217 0.000 0.936 76 E HN 0.734 nan 8.360 nan 0.000 0.466 77 R N 3.712 124.261 120.500 0.082 0.000 2.522 77 R HA 0.084 4.391 4.340 -0.055 0.000 0.373 77 R C -0.937 175.359 176.300 -0.007 0.000 1.062 77 R CA -0.635 55.457 56.100 -0.013 0.000 1.167 77 R CB -0.644 29.687 30.300 0.052 0.000 1.378 77 R HN 0.405 nan 8.270 nan 0.000 0.662 78 Y N -0.319 120.044 120.300 0.105 0.000 2.426 78 Y HA 0.516 5.033 4.550 -0.055 0.000 0.344 78 Y C -2.286 173.614 175.900 0.000 0.000 1.256 78 Y CA -2.720 55.413 58.100 0.055 0.000 1.451 78 Y CB -0.251 38.293 38.460 0.141 0.000 1.342 78 Y HN -0.030 nan 8.280 nan 0.000 0.600 79 P HA 0.136 nan 4.420 nan 0.000 0.268 79 P C 0.707 177.960 177.300 -0.079 0.000 1.204 79 P CA 1.874 64.935 63.100 -0.066 0.000 0.768 79 P CB 0.849 32.444 31.700 -0.175 0.000 0.842 80 G N 1.695 110.387 108.800 -0.180 0.000 2.217 80 G HA2 -0.241 3.686 3.960 -0.055 0.000 0.246 80 G HA3 -0.241 3.686 3.960 -0.055 0.000 0.246 80 G C 0.422 175.221 174.900 -0.167 0.000 0.990 80 G CA 0.303 45.300 45.100 -0.172 0.000 0.627 80 G HN 0.775 nan 8.290 nan 0.000 0.522 81 S N 0.412 115.923 115.700 -0.316 0.000 2.645 81 S HA 0.649 5.086 4.470 -0.055 0.000 0.266 81 S C -0.809 173.680 174.600 -0.185 0.000 1.258 81 S CA -0.479 57.472 58.200 -0.414 0.000 0.990 81 S CB 2.072 64.661 63.200 -1.019 0.000 0.967 81 S HN 0.008 nan 8.310 nan 0.000 0.556 82 P HA 0.093 nan 4.420 nan 0.000 0.221 82 P C 1.560 178.875 177.300 0.026 0.000 1.150 82 P CA 1.260 64.349 63.100 -0.019 0.000 0.800 82 P CB -0.497 31.192 31.700 -0.018 0.000 0.787 83 G N -0.378 108.394 108.800 -0.047 0.000 2.448 83 G HA2 -0.213 3.714 3.960 -0.055 0.000 0.218 83 G HA3 -0.213 3.714 3.960 -0.055 0.000 0.218 83 G C 1.810 176.724 174.900 0.023 0.000 1.135 83 G CA 0.874 45.968 45.100 -0.012 0.000 0.784 83 G HN 0.336 nan 8.290 nan 0.000 0.543 84 S N -0.623 115.079 115.700 0.004 0.000 2.368 84 S HA -0.175 4.262 4.470 -0.055 0.000 0.225 84 S C 2.088 176.793 174.600 0.174 0.000 1.030 84 S CA 1.427 59.693 58.200 0.109 0.000 0.999 84 S CB -0.470 62.745 63.200 0.024 0.000 0.844 84 S HN 0.476 nan 8.310 nan 0.000 0.459 85 Y N 2.117 122.423 120.300 0.011 0.000 2.097 85 Y HA -0.072 4.445 4.550 -0.055 0.000 0.282 85 Y C 2.505 178.399 175.900 -0.009 0.000 1.152 85 Y CA 1.551 59.650 58.100 -0.002 0.000 1.136 85 Y CB -1.034 37.408 38.460 -0.030 0.000 0.975 85 Y HN 0.327 nan 8.280 nan 0.000 0.498 86 A N 0.360 123.178 122.820 -0.004 0.000 1.902 86 A HA -0.131 4.156 4.320 -0.055 0.000 0.217 86 A C 2.422 179.943 177.584 -0.105 0.000 1.181 86 A CA 1.984 53.974 52.037 -0.078 0.000 0.623 86 A CB -1.524 17.477 19.000 0.002 0.000 0.818 86 A HN 0.622 nan 8.150 nan 0.000 0.443 87 A N -0.284 122.514 122.820 -0.037 0.000 1.877 87 A HA -0.175 4.112 4.320 -0.055 0.000 0.216 87 A C 2.236 179.713 177.584 -0.179 0.000 1.186 87 A CA 1.850 53.877 52.037 -0.016 0.000 0.620 87 A CB -0.523 18.570 19.000 0.156 0.000 0.822 87 A HN 0.552 nan 8.150 nan 0.000 0.443 88 R N -0.913 119.432 120.500 -0.259 0.000 2.083 88 R HA -0.189 4.117 4.340 -0.055 0.000 0.237 88 R C 2.330 178.378 176.300 -0.420 0.000 1.137 88 R CA 1.810 57.632 56.100 -0.464 0.000 0.951 88 R CB -0.233 29.871 30.300 -0.326 0.000 0.851 88 R HN 0.490 nan 8.270 nan 0.000 0.434 89 Q N -0.601 118.952 119.800 -0.412 0.000 2.084 89 Q HA -0.217 4.090 4.340 -0.055 0.000 0.202 89 Q C 1.996 177.850 176.000 -0.245 0.000 0.978 89 Q CA 2.021 57.612 55.803 -0.353 0.000 0.844 89 Q CB -0.640 27.866 28.738 -0.386 0.000 0.898 89 Q HN 0.605 nan 8.270 nan 0.000 0.426 90 H N 0.419 119.320 119.070 -0.282 0.000 2.321 90 H HA -0.013 4.510 4.556 -0.055 0.000 0.300 90 H C 1.973 177.121 175.328 -0.301 0.000 1.087 90 H CA 1.619 57.523 56.048 -0.240 0.000 1.319 90 H CB -0.253 29.390 29.762 -0.197 0.000 1.379 90 H HN 0.146 nan 8.280 nan 0.000 0.501 91 I N -0.111 120.128 120.570 -0.553 0.000 2.226 91 I HA -0.293 3.843 4.170 -0.055 0.000 0.245 91 I C 2.465 178.203 176.117 -0.631 0.000 1.100 91 I CA 1.562 62.404 61.300 -0.763 0.000 1.374 91 I CB -0.224 37.182 38.000 -0.990 0.000 1.057 91 I HN 0.372 nan 8.210 nan 0.000 0.413 92 M N -0.416 118.891 119.600 -0.489 0.000 2.117 92 M HA -0.258 4.188 4.480 -0.055 0.000 0.262 92 M C 2.360 178.487 176.300 -0.289 0.000 1.065 92 M CA 1.871 56.959 55.300 -0.355 0.000 1.114 92 M CB -0.441 31.994 32.600 -0.274 0.000 1.361 92 M HN 0.231 nan 8.290 nan 0.000 0.408 93 Q N -0.346 119.288 119.800 -0.277 0.000 2.084 93 Q HA -0.125 4.182 4.340 -0.055 0.000 0.202 93 Q C 2.172 178.039 176.000 -0.221 0.000 0.978 93 Q CA 1.001 56.682 55.803 -0.203 0.000 0.844 93 Q CB -0.128 28.517 28.738 -0.156 0.000 0.898 93 Q HN 0.376 nan 8.270 nan 0.000 0.426 94 R N 0.423 120.721 120.500 -0.337 0.000 2.096 94 R HA -0.067 4.240 4.340 -0.055 0.000 0.235 94 R C 2.101 178.248 176.300 -0.256 0.000 1.127 94 R CA 1.070 56.986 56.100 -0.307 0.000 0.968 94 R CB -0.472 29.558 30.300 -0.449 0.000 0.861 94 R HN 0.372 nan 8.270 nan 0.000 0.440 95 I N 0.843 121.221 120.570 -0.320 0.000 2.286 95 I HA -0.233 3.904 4.170 -0.055 0.000 0.245 95 I C 2.364 178.386 176.117 -0.157 0.000 1.104 95 I CA 1.053 62.150 61.300 -0.339 0.000 1.397 95 I CB -0.240 37.474 38.000 -0.476 0.000 1.072 95 I HN 0.154 nan 8.210 nan 0.000 0.417 96 Q N 0.664 120.391 119.800 -0.122 0.000 2.181 96 Q HA -0.223 4.084 4.340 -0.055 0.000 0.205 96 Q C 2.123 178.119 176.000 -0.007 0.000 0.980 96 Q CA 1.373 57.153 55.803 -0.038 0.000 0.862 96 Q CB -0.187 28.517 28.738 -0.056 0.000 0.905 96 Q HN 0.555 nan 8.270 nan 0.000 0.429 97 R N 0.047 120.528 120.500 -0.032 0.000 2.280 97 R HA 0.023 4.330 4.340 -0.055 0.000 0.207 97 R C 0.374 176.692 176.300 0.029 0.000 1.043 97 R CA 0.154 56.250 56.100 -0.007 0.000 1.006 97 R CB -0.284 30.002 30.300 -0.024 0.000 0.885 97 R HN 0.091 nan 8.270 nan 0.000 0.467 98 L N 1.532 122.792 121.223 0.063 0.000 2.439 98 L HA 0.113 4.420 4.340 -0.055 0.000 0.261 98 L C 1.389 178.338 176.870 0.131 0.000 1.153 98 L CA -0.364 54.546 54.840 0.118 0.000 0.808 98 L CB 0.977 43.156 42.059 0.200 0.000 1.126 98 L HN 0.123 nan 8.230 nan 0.000 0.460 99 Q N 1.317 121.181 119.800 0.107 0.000 2.137 99 Q HA 0.054 4.361 4.340 -0.055 0.000 0.198 99 Q C 0.722 176.756 176.000 0.056 0.000 0.960 99 Q CA 0.616 56.461 55.803 0.069 0.000 0.847 99 Q CB 0.018 28.781 28.738 0.043 0.000 0.915 99 Q HN 0.782 nan 8.270 nan 0.000 0.448 100 A N 1.696 124.550 122.820 0.057 0.000 2.492 100 A HA -0.059 4.228 4.320 -0.055 0.000 0.236 100 A C 0.020 177.530 177.584 -0.123 0.000 1.078 100 A CA -0.010 51.969 52.037 -0.096 0.000 0.773 100 A CB 0.145 18.992 19.000 -0.255 0.000 1.023 100 A HN 0.109 nan 8.150 nan 0.000 0.504 101 D N 1.070 121.332 120.400 -0.230 0.000 2.845 101 D HA 0.210 4.817 4.640 -0.055 0.000 0.235 101 D C -0.749 175.480 176.300 -0.118 0.000 1.158 101 D CA -0.216 53.715 54.000 -0.116 0.000 0.990 101 D CB -0.536 40.199 40.800 -0.110 0.000 1.094 101 D HN 0.398 nan 8.370 nan 0.000 0.486 102 W N 0.923 122.224 121.300 0.001 0.000 2.210 102 W HA 0.224 4.851 4.660 -0.056 0.000 0.330 102 W C 0.242 176.758 176.519 -0.004 0.000 1.334 102 W CA -0.651 56.695 57.345 0.001 0.000 1.227 102 W CB 0.816 30.273 29.460 -0.005 0.000 1.178 102 W HN -0.108 nan 8.180 nan 0.000 0.560 103 V N 5.853 125.921 119.914 0.258 0.000 2.347 103 V HA 0.297 4.384 4.120 -0.055 0.000 0.280 103 V C 0.024 176.205 176.094 0.144 0.000 1.021 103 V CA -0.973 61.417 62.300 0.150 0.000 0.847 103 V CB 0.666 32.542 31.823 0.088 0.000 0.990 103 V HN 0.331 nan 8.190 nan 0.000 0.444 104 L N 4.767 126.046 121.223 0.094 0.000 2.292 104 L HA 0.599 4.906 4.340 -0.055 0.000 0.284 104 L C 0.105 176.998 176.870 0.037 0.000 1.065 104 L CA -0.020 54.848 54.840 0.047 0.000 0.806 104 L CB 1.433 43.488 42.059 -0.006 0.000 1.175 104 L HN 0.727 nan 8.230 nan 0.000 0.431 105 E N 3.962 124.185 120.200 0.037 0.000 2.256 105 E HA 0.388 4.705 4.350 -0.055 0.000 0.268 105 E C -1.321 175.310 176.600 0.052 0.000 0.877 105 E CA -0.790 55.638 56.400 0.047 0.000 0.757 105 E CB 1.542 31.275 29.700 0.055 0.000 1.183 105 E HN 0.320 nan 8.360 nan 0.000 0.418 106 I N 3.980 124.586 120.570 0.059 0.000 2.304 106 I HA 0.165 4.301 4.170 -0.055 0.000 0.291 106 I C -0.231 175.972 176.117 0.143 0.000 1.018 106 I CA -0.608 60.744 61.300 0.087 0.000 1.260 106 I CB 0.565 38.602 38.000 0.062 0.000 1.390 106 I HN 0.611 nan 8.210 nan 0.000 0.475 107 D N 5.597 126.122 120.400 0.208 0.000 2.456 107 D HA 0.241 4.847 4.640 -0.055 0.000 0.219 107 D C -0.524 176.004 176.300 0.380 0.000 1.126 107 D CA -0.047 54.129 54.000 0.292 0.000 0.890 107 D CB 0.700 41.699 40.800 0.331 0.000 1.025 107 D HN 0.391 nan 8.370 nan 0.000 0.511 108 T N 4.271 119.001 114.554 0.292 0.000 2.824 108 T HA 0.627 4.944 4.350 -0.055 0.000 0.280 108 T C -0.526 174.307 174.700 0.221 0.000 0.995 108 T CA -0.483 61.740 62.100 0.205 0.000 1.009 108 T CB 0.393 69.329 68.868 0.113 0.000 0.955 108 T HN 0.361 nan 8.240 nan 0.000 0.452 109 F N 0.739 120.671 119.950 -0.030 0.000 2.741 109 F HA 0.742 5.236 4.527 -0.055 0.000 0.313 109 F C -2.165 173.642 175.800 0.011 0.000 1.153 109 F CA -1.660 56.271 58.000 -0.116 0.000 0.931 109 F CB 0.902 39.557 39.000 -0.575 0.000 1.335 109 F HN 0.317 nan 8.300 nan 0.000 0.460 110 L N 1.979 123.248 121.223 0.077 0.000 2.334 110 L HA 0.745 5.051 4.340 -0.055 0.000 0.275 110 L C -0.184 176.786 176.870 0.166 0.000 1.036 110 L CA -0.753 54.110 54.840 0.038 0.000 0.807 110 L CB 1.824 43.866 42.059 -0.028 0.000 1.231 110 L HN 0.873 nan 8.230 nan 0.000 0.438 111 S N 1.188 116.991 115.700 0.172 0.000 2.546 111 S HA 0.341 4.778 4.470 -0.055 0.000 0.274 111 S C -0.956 173.737 174.600 0.155 0.000 1.121 111 S CA -0.672 57.643 58.200 0.191 0.000 0.887 111 S CB 1.926 65.307 63.200 0.301 0.000 1.094 111 S HN 0.539 nan 8.310 nan 0.000 0.474 112 Q N 1.805 121.678 119.800 0.122 0.000 2.364 112 Q HA 0.503 4.810 4.340 -0.055 0.000 0.267 112 Q C 0.054 176.222 176.000 0.281 0.000 0.999 112 Q CA 0.612 56.557 55.803 0.238 0.000 0.886 112 Q CB 0.613 29.476 28.738 0.208 0.000 1.243 112 Q HN 0.826 nan 8.270 nan 0.000 0.415 113 T N 0.070 114.730 114.554 0.177 0.000 2.812 113 T HA 0.559 4.876 4.350 -0.055 0.000 0.294 113 T C -2.176 172.489 174.700 -0.059 0.000 1.159 113 T CA -1.658 60.517 62.100 0.125 0.000 1.008 113 T CB 1.224 69.985 68.868 -0.178 0.000 1.289 113 T HN 0.422 nan 8.240 nan 0.000 0.514 114 P HA 0.059 nan 4.420 nan 0.000 0.228 114 P C 0.050 176.946 177.300 -0.673 0.000 1.151 114 P CA 0.805 63.658 63.100 -0.413 0.000 0.770 114 P CB -0.217 31.167 31.700 -0.526 0.000 0.786 115 Y N -1.007 119.129 120.300 -0.275 0.000 2.571 115 Y HA 0.469 4.986 4.550 -0.055 0.000 0.275 115 Y C 1.617 177.375 175.900 -0.236 0.000 1.179 115 Y CA 0.177 58.097 58.100 -0.299 0.000 1.242 115 Y CB -0.220 37.958 38.460 -0.470 0.000 1.126 115 Y HN -0.065 nan 8.280 nan 0.000 0.524 116 G N -0.516 108.230 108.800 -0.089 0.000 2.631 116 G HA2 -0.228 3.699 3.960 -0.055 0.000 0.504 116 G HA3 -0.228 3.699 3.960 -0.055 0.000 0.504 116 G C -0.700 174.245 174.900 0.076 0.000 1.306 116 G CA -1.191 43.877 45.100 -0.054 0.000 0.897 116 G HN 0.189 nan 8.290 nan 0.000 0.520 117 Y N 0.835 121.101 120.300 -0.056 0.000 2.610 117 Y HA 0.405 4.922 4.550 -0.055 0.000 0.332 117 Y C 1.627 177.472 175.900 -0.090 0.000 1.201 117 Y CA -0.087 57.992 58.100 -0.035 0.000 1.465 117 Y CB 0.485 38.934 38.460 -0.017 0.000 1.283 117 Y HN 0.444 nan 8.280 nan 0.000 0.563 118 R N 1.064 121.595 120.500 0.052 0.000 2.836 118 R HA 0.388 4.695 4.340 -0.055 0.000 0.269 118 R C -1.167 175.009 176.300 -0.206 0.000 1.010 118 R CA -0.993 55.008 56.100 -0.166 0.000 0.930 118 R CB 2.227 32.278 30.300 -0.414 0.000 1.218 118 R HN 0.506 nan 8.270 nan 0.000 0.473 119 S N 0.809 116.288 115.700 -0.368 0.000 2.525 119 S HA 0.693 5.130 4.470 -0.055 0.000 0.290 119 S C -1.236 172.980 174.600 -0.640 0.000 1.152 119 S CA -0.422 57.571 58.200 -0.346 0.000 1.072 119 S CB 0.408 63.479 63.200 -0.214 0.000 1.027 119 S HN 0.349 nan 8.310 nan 0.000 0.500 120 F N 1.316 120.894 119.950 -0.620 0.000 2.603 120 F HA 0.539 5.033 4.527 -0.055 0.000 0.317 120 F C 0.193 175.769 175.800 -0.372 0.000 1.066 120 F CA -0.772 56.902 58.000 -0.544 0.000 0.941 120 F CB 2.499 40.971 39.000 -0.880 0.000 1.291 120 F HN 0.385 nan 8.300 nan 0.000 0.472 121 S N 1.964 117.778 115.700 0.191 0.000 2.746 121 S HA 0.319 4.756 4.470 -0.055 0.000 0.273 121 S C -0.954 173.923 174.600 0.461 0.000 1.172 121 S CA -0.910 57.459 58.200 0.282 0.000 1.116 121 S CB 0.540 63.864 63.200 0.206 0.000 1.057 121 S HN 0.433 nan 8.310 nan 0.000 0.483 122 N N 2.176 121.185 118.700 0.516 0.000 2.482 122 N HA 0.357 5.064 4.740 -0.055 0.000 0.260 122 N C -0.439 175.245 175.510 0.289 0.000 1.236 122 N CA 0.072 53.416 53.050 0.489 0.000 0.938 122 N CB 0.634 39.399 38.487 0.463 0.000 1.128 122 N HN 0.505 nan 8.380 nan 0.000 0.448 123 I N 2.130 122.824 120.570 0.207 0.000 2.354 123 I HA 0.358 4.495 4.170 -0.055 0.000 0.292 123 I C -0.289 175.899 176.117 0.118 0.000 0.989 123 I CA -0.581 60.763 61.300 0.072 0.000 1.188 123 I CB 0.957 38.881 38.000 -0.127 0.000 1.342 123 I HN 0.215 nan 8.210 nan 0.000 0.457 124 I N 4.984 125.595 120.570 0.069 0.000 2.465 124 I HA 0.339 4.476 4.170 -0.055 0.000 0.291 124 I C -0.094 176.053 176.117 0.051 0.000 1.014 124 I CA -0.105 61.216 61.300 0.036 0.000 1.093 124 I CB 2.059 40.068 38.000 0.015 0.000 1.267 124 I HN 0.414 nan 8.210 nan 0.000 0.431 125 S N 3.701 119.439 115.700 0.064 0.000 2.659 125 S HA 0.711 5.148 4.470 -0.055 0.000 0.312 125 S C -0.773 174.033 174.600 0.343 0.000 1.114 125 S CA -0.313 57.967 58.200 0.133 0.000 1.063 125 S CB 0.691 63.837 63.200 -0.090 0.000 0.996 125 S HN 0.612 nan 8.310 nan 0.000 0.478 126 T N 5.525 120.307 114.554 0.380 0.000 2.848 126 T HA 0.476 4.793 4.350 -0.055 0.000 0.285 126 T C -0.579 174.205 174.700 0.139 0.000 0.995 126 T CA -0.532 61.704 62.100 0.228 0.000 0.970 126 T CB 0.969 69.829 68.868 -0.013 0.000 0.976 126 T HN 0.526 nan 8.240 nan 0.000 0.441 127 L N 3.211 124.381 121.223 -0.087 0.000 2.312 127 L HA 0.398 4.705 4.340 -0.055 0.000 0.281 127 L C 0.112 176.988 176.870 0.010 0.000 1.070 127 L CA -0.780 53.898 54.840 -0.270 0.000 0.805 127 L CB 0.259 41.986 42.059 -0.553 0.000 1.174 127 L HN 0.796 nan 8.230 nan 0.000 0.434 128 N N 2.006 120.697 118.700 -0.016 0.000 2.641 128 N HA -0.155 4.552 4.740 -0.055 0.000 0.267 128 N C -2.227 173.406 175.510 0.204 0.000 1.087 128 N CA 0.084 53.165 53.050 0.050 0.000 0.731 128 N CB -0.726 37.750 38.487 -0.018 0.000 0.886 128 N HN 0.471 nan 8.380 nan 0.000 0.547 129 P HA -0.201 nan 4.420 nan 0.000 0.219 129 P C 1.370 178.812 177.300 0.237 0.000 1.146 129 P CA 1.565 64.743 63.100 0.130 0.000 0.808 129 P CB 0.025 31.764 31.700 0.065 0.000 0.779 130 T N -3.894 110.746 114.554 0.144 0.000 3.100 130 T HA 0.326 4.643 4.350 -0.055 0.000 0.253 130 T C 0.968 175.681 174.700 0.022 0.000 1.118 130 T CA -0.043 62.105 62.100 0.081 0.000 1.058 130 T CB -0.757 68.099 68.868 -0.020 0.000 0.953 130 T HN 0.067 nan 8.240 nan 0.000 0.515 131 A N 1.750 124.611 122.820 0.070 0.000 2.540 131 A HA 0.258 4.545 4.320 -0.055 0.000 0.239 131 A C 1.454 179.060 177.584 0.037 0.000 1.061 131 A CA -0.249 51.740 52.037 -0.080 0.000 0.758 131 A CB 0.246 19.101 19.000 -0.242 0.000 0.991 131 A HN 0.442 nan 8.150 nan 0.000 0.502 132 K N 1.273 121.537 120.400 -0.227 0.000 2.057 132 K HA -0.097 4.190 4.320 -0.055 0.000 0.207 132 K C 0.386 176.952 176.600 -0.055 0.000 1.049 132 K CA 1.198 57.243 56.287 -0.404 0.000 0.931 132 K CB -0.024 31.842 32.500 -1.057 0.000 0.714 132 K HN 0.703 nan 8.250 nan 0.000 0.440 133 R N 0.343 120.777 120.500 -0.110 0.000 2.637 133 R HA 0.341 4.648 4.340 -0.055 0.000 0.291 133 R C -1.021 175.144 176.300 -0.224 0.000 0.963 133 R CA -0.555 55.559 56.100 0.023 0.000 0.901 133 R CB 1.596 31.919 30.300 0.037 0.000 1.160 133 R HN 0.091 nan 8.270 nan 0.000 0.457 134 H N 0.592 119.670 119.070 0.013 0.000 2.679 134 H HA 0.268 4.790 4.556 -0.056 0.000 0.360 134 H C -1.138 174.133 175.328 -0.096 0.000 1.105 134 H CA -0.875 55.148 56.048 -0.042 0.000 1.196 134 H CB 1.652 31.383 29.762 -0.052 0.000 1.636 134 H HN 0.234 nan 8.280 nan 0.000 0.531 135 L N 3.325 124.507 121.223 -0.067 0.000 2.367 135 L HA 0.373 4.680 4.340 -0.055 0.000 0.275 135 L C -1.012 175.784 176.870 -0.123 0.000 1.129 135 L CA -0.075 54.616 54.840 -0.247 0.000 0.839 135 L CB 0.357 42.171 42.059 -0.409 0.000 1.133 135 L HN 0.449 nan 8.230 nan 0.000 0.453 136 V N 6.699 126.512 119.914 -0.168 0.000 2.448 136 V HA 0.433 4.519 4.120 -0.055 0.000 0.295 136 V C 0.028 176.014 176.094 -0.181 0.000 1.025 136 V CA -0.658 61.549 62.300 -0.155 0.000 0.859 136 V CB 1.398 33.108 31.823 -0.189 0.000 0.988 136 V HN 0.615 nan 8.190 nan 0.000 0.431 137 L N 4.183 125.301 121.223 -0.175 0.000 2.325 137 L HA 0.956 5.263 4.340 -0.055 0.000 0.278 137 L C 0.180 176.880 176.870 -0.285 0.000 1.023 137 L CA -0.384 54.340 54.840 -0.193 0.000 0.811 137 L CB 1.775 43.737 42.059 -0.162 0.000 1.249 137 L HN 0.785 nan 8.230 nan 0.000 0.431 138 A N 1.886 124.563 122.820 -0.239 0.000 2.587 138 A HA 0.868 5.155 4.320 -0.055 0.000 0.293 138 A C -0.865 176.650 177.584 -0.115 0.000 1.087 138 A CA -0.521 51.350 52.037 -0.276 0.000 0.692 138 A CB 1.777 20.695 19.000 -0.137 0.000 1.291 138 A HN 0.951 nan 8.150 nan 0.000 0.407 139 C N -0.591 118.663 119.300 -0.076 0.000 3.314 139 C HA 0.916 5.343 4.460 -0.055 0.000 0.344 139 C C -0.660 174.549 174.990 0.365 0.000 1.461 139 C CA -0.611 58.496 59.018 0.148 0.000 1.249 139 C CB 0.572 28.338 27.740 0.044 0.000 1.632 139 C HN 1.569 nan 8.230 nan 0.000 0.452 140 H N -0.725 118.561 119.070 0.359 0.000 2.463 140 H HA 0.640 5.162 4.556 -0.056 0.000 0.332 140 H C -0.130 175.417 175.328 0.365 0.000 1.127 140 H CA -0.223 56.067 56.048 0.403 0.000 1.238 140 H CB 0.779 30.735 29.762 0.323 0.000 1.478 140 H HN 0.876 nan 8.280 nan 0.000 0.499 141 Y N 0.873 121.361 120.300 0.313 0.000 2.444 141 Y HA 0.179 4.696 4.550 -0.055 0.000 0.249 141 Y C -0.225 175.801 175.900 0.209 0.000 1.134 141 Y CA -0.781 57.428 58.100 0.182 0.000 1.261 141 Y CB -0.076 38.482 38.460 0.164 0.000 1.143 141 Y HN 0.672 nan 8.280 nan 0.000 0.523 142 D N 2.005 122.294 120.400 -0.185 0.000 2.368 142 D HA 0.178 4.784 4.640 -0.055 0.000 0.240 142 D C -0.133 176.311 176.300 0.239 0.000 1.169 142 D CA 0.241 54.214 54.000 -0.045 0.000 0.906 142 D CB 1.634 42.419 40.800 -0.024 0.000 1.187 142 D HN 0.321 nan 8.370 nan 0.000 0.435 143 S N -0.543 115.288 115.700 0.218 0.000 2.532 143 S HA 0.353 4.790 4.470 -0.055 0.000 0.301 143 S C -0.132 174.660 174.600 0.320 0.000 1.083 143 S CA -1.160 57.245 58.200 0.343 0.000 1.025 143 S CB 1.986 65.365 63.200 0.299 0.000 1.056 143 S HN 0.570 nan 8.310 nan 0.000 0.494 144 K N 1.365 121.965 120.400 0.333 0.000 2.451 144 K HA 0.028 4.315 4.320 -0.055 0.000 0.280 144 K C -0.815 175.646 176.600 -0.231 0.000 1.020 144 K CA -0.325 55.873 56.287 -0.149 0.000 1.008 144 K CB 0.092 32.212 32.500 -0.633 0.000 0.917 144 K HN 0.711 nan 8.250 nan 0.000 0.478 145 Y N 5.131 125.153 120.300 -0.463 0.000 2.544 145 Y HA 0.190 4.707 4.550 -0.055 0.000 0.330 145 Y C -1.328 174.134 175.900 -0.730 0.000 1.136 145 Y CA 0.259 58.075 58.100 -0.472 0.000 1.417 145 Y CB 0.192 38.340 38.460 -0.520 0.000 1.229 145 Y HN 0.422 nan 8.280 nan 0.000 0.532 146 F N 2.473 121.718 119.950 -1.175 0.000 2.591 146 F HA 0.370 4.863 4.527 -0.056 0.000 0.309 146 F C 0.138 175.341 175.800 -0.995 0.000 1.098 146 F CA -1.038 56.388 58.000 -0.957 0.000 0.937 146 F CB 1.688 40.425 39.000 -0.439 0.000 1.250 146 F HN 0.331 nan 8.300 nan 0.000 0.447 147 S N 0.658 116.102 115.700 -0.427 0.000 2.563 147 S HA 0.049 4.486 4.470 -0.055 0.000 0.284 147 S C -0.294 174.394 174.600 0.146 0.000 1.331 147 S CA -0.292 57.849 58.200 -0.100 0.000 1.047 147 S CB -0.158 63.068 63.200 0.043 0.000 0.859 147 S HN 0.513 nan 8.310 nan 0.000 0.514 148 H N 0.113 119.234 119.070 0.086 0.000 2.897 148 H HA 0.096 4.619 4.556 -0.055 0.000 0.347 148 H C -0.535 174.907 175.328 0.189 0.000 1.068 148 H CA -0.066 56.057 56.048 0.125 0.000 1.426 148 H CB 0.465 30.281 29.762 0.090 0.000 1.410 148 H HN 0.680 nan 8.280 nan 0.000 0.597 149 W N 4.135 125.495 121.300 0.101 0.000 2.647 149 W HA 0.211 4.838 4.660 -0.054 0.000 0.328 149 W C -0.677 175.856 176.519 0.023 0.000 1.018 149 W CA -0.905 56.463 57.345 0.038 0.000 1.245 149 W CB 0.457 29.911 29.460 -0.011 0.000 1.356 149 W HN 0.763 nan 8.180 nan 0.000 0.443 150 N N 6.035 124.324 118.700 -0.685 0.000 2.707 150 N HA -0.342 4.365 4.740 -0.055 0.000 0.253 150 N C -0.034 175.328 175.510 -0.248 0.000 0.998 150 N CA 0.984 53.677 53.050 -0.596 0.000 0.751 150 N CB -0.783 37.077 38.487 -1.045 0.000 0.920 150 N HN 0.669 nan 8.380 nan 0.000 0.539 151 N N -1.910 116.728 118.700 -0.104 0.000 2.753 151 N HA -0.202 4.505 4.740 -0.055 0.000 0.251 151 N C -0.504 174.986 175.510 -0.032 0.000 1.097 151 N CA 1.323 54.347 53.050 -0.042 0.000 0.786 151 N CB -0.609 37.845 38.487 -0.055 0.000 1.137 151 N HN 0.603 nan 8.380 nan 0.000 0.566 152 R N 0.049 120.569 120.500 0.033 0.000 2.540 152 R HA 0.670 4.977 4.340 -0.055 0.000 0.287 152 R C -0.152 176.172 176.300 0.040 0.000 0.980 152 R CA -0.655 55.482 56.100 0.062 0.000 0.966 152 R CB 1.798 32.206 30.300 0.180 0.000 1.106 152 R HN -0.146 nan 8.270 nan 0.000 0.480 153 V N 3.199 123.105 119.914 -0.014 0.000 2.487 153 V HA 0.243 4.330 4.120 -0.055 0.000 0.298 153 V C -0.737 175.424 176.094 0.113 0.000 1.028 153 V CA -0.801 61.488 62.300 -0.019 0.000 0.860 153 V CB 1.556 33.268 31.823 -0.185 0.000 0.991 153 V HN 0.565 nan 8.190 nan 0.000 0.427 154 F N 5.777 125.762 119.950 0.058 0.000 2.472 154 F HA 0.367 4.860 4.527 -0.056 0.000 0.364 154 F C 0.975 176.831 175.800 0.094 0.000 1.090 154 F CA 0.083 58.123 58.000 0.066 0.000 1.188 154 F CB 1.360 40.467 39.000 0.178 0.000 1.105 154 F HN 0.362 nan 8.300 nan 0.000 0.536 155 V N 3.421 123.028 119.914 -0.512 0.000 3.528 155 V HA 0.386 4.473 4.120 -0.055 0.000 0.294 155 V C 0.983 176.732 176.094 -0.575 0.000 1.404 155 V CA 0.203 62.274 62.300 -0.382 0.000 1.065 155 V CB -0.347 31.354 31.823 -0.204 0.000 0.904 155 V HN 1.254 nan 8.190 nan 0.000 0.435 156 G N 1.220 109.257 108.800 -1.273 0.000 2.372 156 G HA2 -0.167 3.760 3.960 -0.055 0.000 0.290 156 G HA3 -0.167 3.760 3.960 -0.055 0.000 0.290 156 G C 0.993 175.728 174.900 -0.276 0.000 0.965 156 G CA 0.717 45.397 45.100 -0.701 0.000 1.263 156 G HN 1.433 nan 8.290 nan 0.000 0.498 157 A N 0.515 123.179 122.820 -0.260 0.000 1.883 157 A HA 0.010 4.297 4.320 -0.055 0.000 0.217 157 A C 2.684 180.213 177.584 -0.093 0.000 1.186 157 A CA 2.801 54.743 52.037 -0.158 0.000 0.624 157 A CB -0.718 18.207 19.000 -0.124 0.000 0.822 157 A HN 1.690 nan 8.150 nan 0.000 0.444 158 T N -3.540 110.997 114.554 -0.028 0.000 3.067 158 T HA 0.049 4.366 4.350 -0.055 0.000 0.261 158 T C 0.358 175.086 174.700 0.048 0.000 1.110 158 T CA 1.101 63.213 62.100 0.020 0.000 1.113 158 T CB -0.015 68.894 68.868 0.068 0.000 0.917 158 T HN 0.284 nan 8.240 nan 0.000 0.499 159 D N 0.679 121.118 120.400 0.066 0.000 2.443 159 D HA 0.363 4.970 4.640 -0.055 0.000 0.281 159 D C -0.790 175.571 176.300 0.102 0.000 1.210 159 D CA -0.509 53.599 54.000 0.181 0.000 0.875 159 D CB 0.451 41.465 40.800 0.357 0.000 1.125 159 D HN 0.079 nan 8.370 nan 0.000 0.503 160 S N 0.799 116.378 115.700 -0.202 0.000 2.617 160 S HA 0.371 4.808 4.470 -0.055 0.000 0.237 160 S C 1.283 175.819 174.600 -0.107 0.000 1.142 160 S CA -0.016 58.077 58.200 -0.179 0.000 1.167 160 S CB 0.936 63.932 63.200 -0.339 0.000 1.068 160 S HN 0.464 nan 8.310 nan 0.000 0.470 161 A N 0.840 123.608 122.820 -0.086 0.000 1.908 161 A HA -0.057 4.229 4.320 -0.055 0.000 0.218 161 A C 2.048 179.580 177.584 -0.087 0.000 1.181 161 A CA 1.806 53.796 52.037 -0.078 0.000 0.627 161 A CB -0.668 18.257 19.000 -0.126 0.000 0.818 161 A HN 0.445 nan 8.150 nan 0.000 0.445 162 V N 0.388 120.239 119.914 -0.105 0.000 2.261 162 V HA -0.166 3.921 4.120 -0.055 0.000 0.246 162 V C -0.043 176.028 176.094 -0.038 0.000 1.047 162 V CA 2.550 64.787 62.300 -0.106 0.000 1.015 162 V CB -1.491 30.272 31.823 -0.099 0.000 0.642 162 V HN 0.358 nan 8.190 nan 0.000 0.446 163 P HA -0.153 nan 4.420 nan 0.000 0.216 163 P C 1.834 179.157 177.300 0.037 0.000 1.153 163 P CA 1.768 64.875 63.100 0.012 0.000 0.858 163 P CB -0.209 31.503 31.700 0.020 0.000 0.789 164 C N -0.740 118.608 119.300 0.079 0.000 2.432 164 C HA -0.078 4.349 4.460 -0.055 0.000 0.277 164 C C 2.908 177.991 174.990 0.155 0.000 1.249 164 C CA 1.355 60.507 59.018 0.222 0.000 1.725 164 C CB -1.822 26.047 27.740 0.216 0.000 2.028 164 C HN 0.234 nan 8.230 nan 0.000 0.477 165 A N -0.096 122.752 122.820 0.046 0.000 1.969 165 A HA -0.145 4.141 4.320 -0.055 0.000 0.218 165 A C 2.109 179.706 177.584 0.020 0.000 1.169 165 A CA 1.666 53.710 52.037 0.012 0.000 0.635 165 A CB -0.540 18.417 19.000 -0.072 0.000 0.810 165 A HN 0.633 nan 8.150 nan 0.000 0.445 166 M N -1.314 118.297 119.600 0.019 0.000 2.117 166 M HA -0.143 4.304 4.480 -0.055 0.000 0.262 166 M C 2.344 178.660 176.300 0.026 0.000 1.065 166 M CA 1.742 57.057 55.300 0.026 0.000 1.114 166 M CB -0.446 32.166 32.600 0.020 0.000 1.361 166 M HN 0.404 nan 8.290 nan 0.000 0.408 167 M N -0.104 119.510 119.600 0.023 0.000 2.175 167 M HA -0.170 4.277 4.480 -0.055 0.000 0.264 167 M C 2.042 178.358 176.300 0.026 0.000 1.063 167 M CA 1.481 56.779 55.300 -0.003 0.000 1.119 167 M CB -0.373 32.168 32.600 -0.098 0.000 1.377 167 M HN 0.258 nan 8.290 nan 0.000 0.415 168 L N -0.448 120.807 121.223 0.052 0.000 2.056 168 L HA -0.184 4.123 4.340 -0.055 0.000 0.207 168 L C 2.513 179.376 176.870 -0.011 0.000 1.078 168 L CA 1.114 55.941 54.840 -0.022 0.000 0.749 168 L CB -0.656 41.360 42.059 -0.071 0.000 0.901 168 L HN 0.261 nan 8.230 nan 0.000 0.433 169 E N 0.956 121.167 120.200 0.019 0.000 2.106 169 E HA -0.243 4.074 4.350 -0.055 0.000 0.192 169 E C 2.104 178.735 176.600 0.052 0.000 0.984 169 E CA 1.217 57.640 56.400 0.038 0.000 0.806 169 E CB -0.282 29.449 29.700 0.052 0.000 0.750 169 E HN 0.410 nan 8.360 nan 0.000 0.458 170 L N -0.223 121.032 121.223 0.053 0.000 2.027 170 L HA -0.060 4.247 4.340 -0.055 0.000 0.206 170 L C 2.345 179.279 176.870 0.107 0.000 1.074 170 L CA 1.787 56.672 54.840 0.076 0.000 0.745 170 L CB -0.615 41.486 42.059 0.071 0.000 0.898 170 L HN 0.233 nan 8.230 nan 0.000 0.433 171 A N 0.091 122.968 122.820 0.095 0.000 1.892 171 A HA -0.298 3.989 4.320 -0.055 0.000 0.218 171 A C 2.508 180.187 177.584 0.158 0.000 1.188 171 A CA 2.134 54.270 52.037 0.165 0.000 0.631 171 A CB -0.781 18.184 19.000 -0.057 0.000 0.822 171 A HN 0.559 nan 8.150 nan 0.000 0.447 172 R N -0.564 119.983 120.500 0.078 0.000 2.062 172 R HA -0.070 4.237 4.340 -0.055 0.000 0.231 172 R C 2.386 178.735 176.300 0.082 0.000 1.136 172 R CA 1.471 57.614 56.100 0.071 0.000 0.948 172 R CB -0.482 29.841 30.300 0.039 0.000 0.845 172 R HN 0.432 nan 8.270 nan 0.000 0.430 173 A N 0.984 123.850 122.820 0.078 0.000 1.933 173 A HA -0.085 4.202 4.320 -0.055 0.000 0.218 173 A C 1.994 179.626 177.584 0.079 0.000 1.175 173 A CA 1.147 53.228 52.037 0.074 0.000 0.628 173 A CB -0.284 18.759 19.000 0.072 0.000 0.814 173 A HN 0.373 nan 8.150 nan 0.000 0.444 174 L N -0.770 120.512 121.223 0.099 0.000 2.628 174 L HA 0.069 4.376 4.340 -0.055 0.000 0.229 174 L C 1.598 178.529 176.870 0.101 0.000 1.137 174 L CA 0.294 55.193 54.840 0.097 0.000 0.909 174 L CB -0.181 41.944 42.059 0.110 0.000 1.137 174 L HN 0.284 nan 8.230 nan 0.000 0.470 175 D N 1.418 121.887 120.400 0.115 0.000 2.116 175 D HA -0.220 4.387 4.640 -0.055 0.000 0.193 175 D C 2.055 178.394 176.300 0.066 0.000 0.998 175 D CA 1.594 55.667 54.000 0.122 0.000 0.836 175 D CB 0.297 41.173 40.800 0.127 0.000 0.951 175 D HN 0.162 nan 8.370 nan 0.000 0.449 176 K N -0.183 120.248 120.400 0.051 0.000 2.057 176 K HA -0.139 4.148 4.320 -0.055 0.000 0.207 176 K C 2.244 178.855 176.600 0.019 0.000 1.049 176 K CA 1.098 57.403 56.287 0.030 0.000 0.931 176 K CB -0.038 32.478 32.500 0.027 0.000 0.714 176 K HN 0.102 nan 8.250 nan 0.000 0.440 177 K N 0.956 121.372 120.400 0.026 0.000 2.057 177 K HA -0.048 4.239 4.320 -0.055 0.000 0.206 177 K C 2.033 178.632 176.600 -0.002 0.000 1.050 177 K CA 0.933 57.230 56.287 0.017 0.000 0.935 177 K CB -0.050 32.468 32.500 0.030 0.000 0.715 177 K HN 0.039 nan 8.250 nan 0.000 0.439 178 L N 0.514 121.734 121.223 -0.004 0.000 2.141 178 L HA -0.129 4.178 4.340 -0.055 0.000 0.209 178 L C 2.188 178.991 176.870 -0.112 0.000 1.094 178 L CA 0.280 55.081 54.840 -0.065 0.000 0.763 178 L CB -0.334 41.688 42.059 -0.062 0.000 0.908 178 L HN 0.173 nan 8.230 nan 0.000 0.437 179 L N 0.192 121.374 121.223 -0.067 0.000 2.127 179 L HA -0.230 4.077 4.340 -0.055 0.000 0.211 179 L C 2.765 179.596 176.870 -0.065 0.000 1.089 179 L CA 2.106 56.904 54.840 -0.070 0.000 0.757 179 L CB -0.580 41.462 42.059 -0.028 0.000 0.899 179 L HN 0.374 nan 8.230 nan 0.000 0.434 180 S N -1.295 114.376 115.700 -0.048 0.000 2.442 180 S HA -0.175 4.262 4.470 -0.055 0.000 0.236 180 S C 1.930 176.496 174.600 -0.058 0.000 1.007 180 S CA 1.266 59.442 58.200 -0.041 0.000 0.965 180 S CB -0.902 62.284 63.200 -0.023 0.000 0.773 180 S HN 0.547 nan 8.310 nan 0.000 0.504 181 L N 0.695 121.867 121.223 -0.084 0.000 2.465 181 L HA 0.128 4.435 4.340 -0.055 0.000 0.224 181 L C 1.692 178.501 176.870 -0.101 0.000 1.145 181 L CA 0.498 55.279 54.840 -0.099 0.000 0.834 181 L CB -0.398 41.579 42.059 -0.136 0.000 0.944 181 L HN 0.341 nan 8.230 nan 0.000 0.451 190 D N 2.725 123.055 120.400 -0.116 0.000 2.600 190 D HA 0.325 4.932 4.640 -0.055 0.000 0.226 190 D C -0.806 175.368 176.300 -0.209 0.000 1.119 190 D CA 0.032 53.934 54.000 -0.163 0.000 1.051 190 D CB -0.172 40.511 40.800 -0.195 0.000 1.106 190 D HN 0.316 nan 8.370 nan 0.000 0.491 191 L N 1.445 122.538 121.223 -0.216 0.000 2.470 191 L HA 0.595 4.902 4.340 -0.055 0.000 0.268 191 L C -0.994 175.718 176.870 -0.264 0.000 0.964 191 L CA -0.216 54.473 54.840 -0.251 0.000 0.839 191 L CB 1.813 43.743 42.059 -0.214 0.000 1.276 191 L HN 0.070 nan 8.230 nan 0.000 0.403 192 S N 3.356 118.820 115.700 -0.393 0.000 2.998 192 S HA 0.829 5.265 4.470 -0.055 0.000 0.323 192 S C -1.834 172.716 174.600 -0.084 0.000 1.141 192 S CA -0.478 57.567 58.200 -0.259 0.000 0.873 192 S CB 1.022 64.066 63.200 -0.260 0.000 1.315 192 S HN 0.785 nan 8.310 nan 0.000 0.637 193 L N 2.023 123.286 121.223 0.067 0.000 2.362 193 L HA 0.726 5.032 4.340 -0.055 0.000 0.271 193 L C -0.848 176.172 176.870 0.251 0.000 1.002 193 L CA -0.030 54.889 54.840 0.132 0.000 0.818 193 L CB 1.761 43.868 42.059 0.079 0.000 1.298 193 L HN 0.777 nan 8.230 nan 0.000 0.420 194 Q N 3.619 123.536 119.800 0.194 0.000 2.359 194 Q HA 0.666 4.973 4.340 -0.055 0.000 0.274 194 Q C -2.135 173.891 176.000 0.042 0.000 1.074 194 Q CA -0.679 55.203 55.803 0.132 0.000 0.810 194 Q CB 2.030 30.719 28.738 -0.081 0.000 1.342 194 Q HN 0.752 nan 8.270 nan 0.000 0.427 195 L N 4.575 125.794 121.223 -0.006 0.000 2.341 195 L HA 0.616 4.923 4.340 -0.055 0.000 0.278 195 L C -0.739 175.912 176.870 -0.364 0.000 1.005 195 L CA -0.775 53.900 54.840 -0.276 0.000 0.818 195 L CB 1.731 43.579 42.059 -0.352 0.000 1.259 195 L HN 0.592 nan 8.230 nan 0.000 0.418 196 I N 2.625 122.855 120.570 -0.566 0.000 2.465 196 I HA 0.377 4.514 4.170 -0.055 0.000 0.291 196 I C -1.067 174.581 176.117 -0.781 0.000 1.014 196 I CA -0.321 60.626 61.300 -0.589 0.000 1.093 196 I CB 1.868 39.424 38.000 -0.739 0.000 1.267 196 I HN 0.355 nan 8.210 nan 0.000 0.431 197 F N 5.746 125.525 119.950 -0.286 0.000 2.347 197 F HA 0.456 4.951 4.527 -0.055 0.000 0.366 197 F C -0.218 175.679 175.800 0.163 0.000 1.107 197 F CA -0.600 57.374 58.000 -0.042 0.000 1.058 197 F CB 0.647 39.619 39.000 -0.047 0.000 1.236 197 F HN 0.179 nan 8.300 nan 0.000 0.456 198 F N 1.563 121.799 119.950 0.477 0.000 2.399 198 F HA 0.230 4.724 4.527 -0.055 0.000 0.342 198 F C 0.708 176.760 175.800 0.421 0.000 1.106 198 F CA -0.446 57.817 58.000 0.437 0.000 1.196 198 F CB 0.480 39.677 39.000 0.328 0.000 1.163 198 F HN 0.363 nan 8.300 nan 0.000 0.547 199 D N 0.622 121.372 120.400 0.583 0.000 2.348 199 D HA 0.375 4.982 4.640 -0.055 0.000 0.249 199 D C 0.883 177.394 176.300 0.351 0.000 1.110 199 D CA 0.461 54.614 54.000 0.255 0.000 0.967 199 D CB 1.379 42.393 40.800 0.357 0.000 1.139 199 D HN 0.745 nan 8.370 nan 0.000 0.466 200 G N 1.968 110.937 108.800 0.282 0.000 2.225 200 G HA2 -0.314 3.613 3.960 -0.055 0.000 0.267 200 G HA3 -0.314 3.613 3.960 -0.055 0.000 0.267 200 G C 0.958 175.987 174.900 0.214 0.000 1.024 200 G CA 0.780 46.084 45.100 0.340 0.000 0.784 200 G HN 0.601 nan 8.290 nan 0.000 0.507 201 E N 0.009 120.266 120.200 0.096 0.000 2.110 201 E HA -0.106 4.211 4.350 -0.055 0.000 0.193 201 E C 0.947 177.509 176.600 -0.063 0.000 0.988 201 E CA 0.964 57.340 56.400 -0.040 0.000 0.804 201 E CB 0.059 29.620 29.700 -0.231 0.000 0.745 201 E HN 0.678 nan 8.360 nan 0.000 0.458 202 E N 0.251 120.402 120.200 -0.081 0.000 2.349 202 E HA 0.328 4.645 4.350 -0.055 0.000 0.265 202 E C -0.447 176.075 176.600 -0.130 0.000 1.064 202 E CA -0.194 56.188 56.400 -0.031 0.000 0.886 202 E CB 1.277 30.911 29.700 -0.110 0.000 1.036 202 E HN 0.182 nan 8.360 nan 0.000 0.413 203 A N 2.176 124.917 122.820 -0.132 0.000 2.462 203 A HA 0.112 4.399 4.320 -0.055 0.000 0.243 203 A C 0.512 178.026 177.584 -0.117 0.000 1.076 203 A CA -0.103 51.863 52.037 -0.119 0.000 0.773 203 A CB -0.084 18.895 19.000 -0.034 0.000 1.010 203 A HN 0.627 nan 8.150 nan 0.000 0.493 204 F N 1.051 121.057 119.950 0.094 0.000 2.259 204 F HA -0.039 4.456 4.527 -0.055 0.000 0.298 204 F C 1.402 177.199 175.800 -0.006 0.000 1.088 204 F CA 1.259 59.301 58.000 0.070 0.000 1.358 204 F CB -0.215 38.875 39.000 0.149 0.000 1.040 204 F HN 0.440 nan 8.300 nan 0.000 0.505 205 L N -2.166 119.127 121.223 0.117 0.000 2.615 205 L HA 0.232 4.539 4.340 -0.055 0.000 0.206 205 L C 0.321 177.112 176.870 -0.132 0.000 1.581 205 L CA -0.666 54.158 54.840 -0.027 0.000 3.015 205 L CB -0.443 41.617 42.059 0.002 0.000 2.814 205 L HN -0.178 nan 8.230 nan 0.000 0.914 206 H N -0.812 118.309 119.070 0.085 0.000 2.567 206 H HA 0.295 4.818 4.556 -0.054 0.000 0.345 206 H C -0.958 174.489 175.328 0.200 0.000 1.169 206 H CA -0.943 55.199 56.048 0.156 0.000 1.227 206 H CB 1.471 31.329 29.762 0.160 0.000 1.607 206 H HN 0.011 nan 8.280 nan 0.000 0.534 207 F N 1.917 122.006 119.950 0.232 0.000 2.604 207 F HA -0.016 4.480 4.527 -0.052 0.000 0.393 207 F C 0.992 176.845 175.800 0.088 0.000 1.043 207 F CA 0.684 58.763 58.000 0.131 0.000 1.227 207 F CB 0.126 39.216 39.000 0.150 0.000 1.016 207 F HN 0.362 nan 8.300 nan 0.000 0.556 208 S N 4.254 119.955 115.700 0.003 0.000 2.579 208 S HA 0.535 4.972 4.470 -0.055 0.000 0.272 208 S C -2.338 172.192 174.600 -0.117 0.000 1.141 208 S CA -1.423 56.779 58.200 0.004 0.000 0.843 208 S CB 2.203 65.406 63.200 0.005 0.000 1.122 208 S HN 0.183 nan 8.310 nan 0.000 0.468 209 P HA -0.087 nan 4.420 nan 0.000 0.217 209 P C 0.963 178.145 177.300 -0.198 0.000 1.151 209 P CA 1.362 64.388 63.100 -0.123 0.000 0.849 209 P CB 0.093 31.752 31.700 -0.069 0.000 0.787 210 Q N -1.679 118.024 119.800 -0.161 0.000 2.360 210 Q HA 0.055 4.362 4.340 -0.055 0.000 0.202 210 Q C -0.123 175.726 176.000 -0.252 0.000 0.915 210 Q CA 0.489 56.186 55.803 -0.176 0.000 0.943 210 Q CB -0.244 28.454 28.738 -0.067 0.000 1.064 210 Q HN 0.125 nan 8.270 nan 0.000 0.511 211 D N 0.239 120.462 120.400 -0.295 0.000 2.400 211 D HA 0.371 4.978 4.640 -0.055 0.000 0.272 211 D C -1.340 174.633 176.300 -0.545 0.000 1.220 211 D CA -0.258 53.585 54.000 -0.261 0.000 0.897 211 D CB -0.003 40.807 40.800 0.018 0.000 1.134 211 D HN 0.030 nan 8.370 nan 0.000 0.507 212 S N 1.073 116.178 115.700 -0.992 0.000 2.727 212 S HA 0.231 4.668 4.470 -0.055 0.000 0.275 212 S C -0.237 173.851 174.600 -0.855 0.000 0.995 212 S CA -0.915 56.688 58.200 -0.996 0.000 0.893 212 S CB -0.057 62.107 63.200 -1.727 0.000 1.135 212 S HN 0.502 nan 8.310 nan 0.000 0.460 213 L N 0.077 121.006 121.223 -0.490 0.000 3.717 213 L HA -0.267 4.039 4.340 -0.055 0.000 0.414 213 L C 0.758 177.458 176.870 -0.284 0.000 1.228 213 L CA 0.651 55.311 54.840 -0.301 0.000 0.918 213 L CB -2.431 39.458 42.059 -0.284 0.000 1.865 213 L HN 0.849 nan 8.230 nan 0.000 0.922 214 Y N 0.316 120.490 120.300 -0.210 0.000 2.163 214 Y HA -0.128 4.389 4.550 -0.055 0.000 0.288 214 Y C 2.437 178.308 175.900 -0.047 0.000 1.136 214 Y CA 2.030 59.976 58.100 -0.258 0.000 1.147 214 Y CB -0.330 37.684 38.460 -0.744 0.000 0.987 214 Y HN 0.368 nan 8.280 nan 0.000 0.509 215 G N -0.826 108.155 108.800 0.301 0.000 2.394 215 G HA2 -0.231 3.696 3.960 -0.055 0.000 0.215 215 G HA3 -0.231 3.696 3.960 -0.055 0.000 0.215 215 G C 1.828 176.905 174.900 0.295 0.000 1.165 215 G CA 1.135 46.532 45.100 0.494 0.000 0.784 215 G HN 0.471 nan 8.290 nan 0.000 0.535 216 S N 0.693 116.391 115.700 -0.003 0.000 2.368 216 S HA -0.029 4.408 4.470 -0.055 0.000 0.224 216 S C 2.238 176.693 174.600 -0.241 0.000 1.029 216 S CA 0.909 58.967 58.200 -0.236 0.000 0.988 216 S CB -0.333 62.434 63.200 -0.723 0.000 0.838 216 S HN 0.395 nan 8.310 nan 0.000 0.462 217 R N 0.341 120.690 120.500 -0.251 0.000 2.081 217 R HA -0.121 4.186 4.340 -0.055 0.000 0.235 217 R C 2.511 178.637 176.300 -0.289 0.000 1.131 217 R CA 1.754 57.680 56.100 -0.290 0.000 0.960 217 R CB -0.633 29.517 30.300 -0.249 0.000 0.856 217 R HN 0.695 nan 8.270 nan 0.000 0.436 218 H N 0.596 119.419 119.070 -0.412 0.000 2.326 218 H HA -0.101 4.422 4.556 -0.055 0.000 0.301 218 H C 1.865 176.970 175.328 -0.372 0.000 1.081 218 H CA 1.544 57.257 56.048 -0.559 0.000 1.334 218 H CB -0.103 28.873 29.762 -1.309 0.000 1.385 218 H HN 0.079 nan 8.280 nan 0.000 0.504 219 L N 0.332 121.413 121.223 -0.237 0.000 2.109 219 L HA 0.117 4.424 4.340 -0.055 0.000 0.207 219 L C 2.450 179.201 176.870 -0.199 0.000 1.086 219 L CA 1.757 56.531 54.840 -0.109 0.000 0.760 219 L CB -1.250 41.018 42.059 0.348 0.000 0.910 219 L HN 0.417 nan 8.230 nan 0.000 0.437 220 A N -0.224 122.308 122.820 -0.480 0.000 1.883 220 A HA -0.168 4.118 4.320 -0.055 0.000 0.217 220 A C 2.478 179.783 177.584 -0.466 0.000 1.186 220 A CA 2.032 53.540 52.037 -0.883 0.000 0.624 220 A CB -1.269 16.878 19.000 -1.421 0.000 0.822 220 A HN 0.557 nan 8.150 nan 0.000 0.444 221 A N -0.306 122.268 122.820 -0.409 0.000 1.908 221 A HA -0.219 4.068 4.320 -0.055 0.000 0.218 221 A C 2.162 179.589 177.584 -0.261 0.000 1.181 221 A CA 2.201 54.058 52.037 -0.300 0.000 0.627 221 A CB -0.488 18.345 19.000 -0.279 0.000 0.818 221 A HN 0.596 nan 8.150 nan 0.000 0.445 222 K N -0.894 119.298 120.400 -0.348 0.000 2.025 222 K HA -0.082 4.205 4.320 -0.055 0.000 0.207 222 K C 2.108 178.630 176.600 -0.130 0.000 1.049 222 K CA 1.644 57.767 56.287 -0.273 0.000 0.933 222 K CB -0.261 32.000 32.500 -0.399 0.000 0.714 222 K HN 0.498 nan 8.250 nan 0.000 0.438 223 M N 0.284 119.823 119.600 -0.101 0.000 2.159 223 M HA -0.108 4.338 4.480 -0.055 0.000 0.263 223 M C 2.302 178.601 176.300 -0.001 0.000 1.063 223 M CA 1.576 56.870 55.300 -0.011 0.000 1.110 223 M CB -0.224 32.422 32.600 0.077 0.000 1.374 223 M HN 0.267 nan 8.290 nan 0.000 0.411 224 A N 0.065 122.852 122.820 -0.055 0.000 2.070 224 A HA -0.099 4.188 4.320 -0.055 0.000 0.220 224 A C 2.058 179.640 177.584 -0.004 0.000 1.159 224 A CA 1.799 53.816 52.037 -0.034 0.000 0.656 224 A CB -0.596 18.346 19.000 -0.097 0.000 0.800 224 A HN 0.569 nan 8.150 nan 0.000 0.453 225 S N -1.606 114.079 115.700 -0.025 0.000 2.575 225 S HA 0.244 4.681 4.470 -0.055 0.000 0.237 225 S C 0.065 174.675 174.600 0.016 0.000 0.975 225 S CA -0.079 58.116 58.200 -0.008 0.000 0.960 225 S CB -0.145 63.033 63.200 -0.037 0.000 0.822 225 S HN 0.160 nan 8.310 nan 0.000 0.472 226 T N 4.878 119.456 114.554 0.040 0.000 2.788 226 T HA 0.479 4.796 4.350 -0.055 0.000 0.296 226 T C -2.939 171.830 174.700 0.116 0.000 1.009 226 T CA -1.495 60.643 62.100 0.064 0.000 0.949 226 T CB 1.440 70.341 68.868 0.055 0.000 0.946 226 T HN 0.087 nan 8.240 nan 0.000 0.453 227 P HA 0.228 nan 4.420 nan 0.000 0.266 227 P C -0.716 176.710 177.300 0.210 0.000 1.195 227 P CA 0.037 63.216 63.100 0.131 0.000 0.768 227 P CB 0.366 32.114 31.700 0.080 0.000 0.838 228 H N 1.829 120.976 119.070 0.128 0.000 3.086 228 H HA 0.369 4.892 4.556 -0.055 0.000 0.353 228 H C -2.790 172.664 175.328 0.210 0.000 1.134 228 H CA -1.841 54.293 56.048 0.143 0.000 1.248 228 H CB 1.597 31.470 29.762 0.184 0.000 1.878 228 H HN 0.201 nan 8.280 nan 0.000 0.527 229 P HA 0.148 nan 4.420 nan 0.000 0.273 229 P C -2.595 174.550 177.300 -0.258 0.000 1.250 229 P CA -1.400 61.210 63.100 -0.817 0.000 0.793 229 P CB -0.205 31.116 31.700 -0.632 0.000 1.011 230 P HA 0.023 nan 4.420 nan 0.000 0.262 230 P C 1.020 178.296 177.300 -0.040 0.000 1.182 230 P CA 1.778 64.856 63.100 -0.037 0.000 0.761 230 P CB -0.423 31.264 31.700 -0.021 0.000 0.795 231 G N 1.866 110.661 108.800 -0.009 0.000 2.194 231 G HA2 -0.167 3.760 3.960 -0.055 0.000 0.236 231 G HA3 -0.167 3.760 3.960 -0.055 0.000 0.236 231 G C 0.451 175.353 174.900 0.004 0.000 0.987 231 G CA -0.065 45.032 45.100 -0.006 0.000 0.635 231 G HN 0.836 nan 8.290 nan 0.000 0.520 232 A N 0.020 122.847 122.820 0.011 0.000 2.445 232 A HA 0.685 4.972 4.320 -0.055 0.000 0.242 232 A C 1.323 178.926 177.584 0.032 0.000 1.075 232 A CA 1.029 53.087 52.037 0.035 0.000 0.777 232 A CB 0.228 19.276 19.000 0.079 0.000 1.013 232 A HN 0.454 nan 8.150 nan 0.000 0.493 233 R N 1.353 121.868 120.500 0.026 0.000 2.100 233 R HA 0.048 4.355 4.340 -0.055 0.000 0.220 233 R C 1.440 177.743 176.300 0.004 0.000 1.091 233 R CA 1.173 57.282 56.100 0.015 0.000 0.986 233 R CB 0.240 30.546 30.300 0.011 0.000 0.888 233 R HN 0.797 nan 8.270 nan 0.000 0.444 234 G N -0.002 108.789 108.800 -0.015 0.000 3.581 234 G HA2 0.028 3.955 3.960 -0.055 0.000 0.248 234 G HA3 0.028 3.955 3.960 -0.055 0.000 0.248 234 G C -0.100 174.701 174.900 -0.163 0.000 1.037 234 G CA -0.096 44.971 45.100 -0.055 0.000 0.902 234 G HN 0.251 nan 8.290 nan 0.000 0.512 235 T N -0.802 113.651 114.554 -0.169 0.000 2.887 235 T HA 0.701 5.018 4.350 -0.055 0.000 0.288 235 T C -0.020 174.685 174.700 0.009 0.000 1.021 235 T CA -0.211 61.618 62.100 -0.452 0.000 1.000 235 T CB 2.141 70.778 68.868 -0.384 0.000 1.034 235 T HN 0.421 nan 8.240 nan 0.000 0.467 236 S N 1.443 117.304 115.700 0.270 0.000 2.739 236 S HA 0.342 4.779 4.470 -0.055 0.000 0.306 236 S C 1.090 175.915 174.600 0.375 0.000 1.115 236 S CA -0.945 57.452 58.200 0.327 0.000 0.985 236 S CB 1.464 64.835 63.200 0.284 0.000 1.133 236 S HN 0.765 nan 8.310 nan 0.000 0.541 237 Q N -0.137 119.809 119.800 0.244 0.000 2.248 237 Q HA -0.065 4.242 4.340 -0.055 0.000 0.208 237 Q C 1.746 177.832 176.000 0.143 0.000 0.984 237 Q CA 1.507 57.367 55.803 0.095 0.000 0.875 237 Q CB -0.626 28.094 28.738 -0.030 0.000 0.910 237 Q HN 0.647 nan 8.270 nan 0.000 0.433 238 L N -0.430 120.889 121.223 0.160 0.000 2.141 238 L HA -0.169 4.138 4.340 -0.055 0.000 0.209 238 L C 2.218 179.156 176.870 0.113 0.000 1.094 238 L CA 0.928 55.841 54.840 0.123 0.000 0.763 238 L CB -0.610 41.478 42.059 0.048 0.000 0.908 238 L HN 0.398 nan 8.230 nan 0.000 0.437 239 H N -0.362 118.764 119.070 0.094 0.000 2.421 239 H HA -0.094 4.429 4.556 -0.055 0.000 0.298 239 H C 2.127 177.553 175.328 0.163 0.000 1.087 239 H CA 1.325 57.387 56.048 0.023 0.000 1.330 239 H CB 0.040 29.731 29.762 -0.118 0.000 1.388 239 H HN 0.378 nan 8.280 nan 0.000 0.526 240 G N 0.174 109.275 108.800 0.502 0.000 2.650 240 G HA2 -0.063 3.864 3.960 -0.055 0.000 0.214 240 G HA3 -0.063 3.864 3.960 -0.055 0.000 0.214 240 G C 0.776 175.861 174.900 0.308 0.000 1.136 240 G CA -0.218 45.232 45.100 0.583 0.000 0.789 240 G HN 0.180 nan 8.290 nan 0.000 0.536 241 M N 1.485 121.199 119.600 0.190 0.000 2.201 241 M HA 0.179 4.626 4.480 -0.055 0.000 0.345 241 M C 0.325 176.667 176.300 0.071 0.000 1.352 241 M CA -0.308 55.047 55.300 0.092 0.000 1.218 241 M CB 1.248 33.876 32.600 0.047 0.000 1.512 241 M HN -0.078 nan 8.290 nan 0.000 0.447 242 D N 2.032 122.465 120.400 0.055 0.000 2.144 242 D HA 0.018 4.625 4.640 -0.055 0.000 0.199 242 D C -0.231 176.067 176.300 -0.004 0.000 0.984 242 D CA 1.302 55.334 54.000 0.055 0.000 0.834 242 D CB 0.342 41.162 40.800 0.035 0.000 0.955 242 D HN 0.351 nan 8.370 nan 0.000 0.465 243 L N -0.439 120.720 121.223 -0.106 0.000 2.666 243 L HA 0.316 4.623 4.340 -0.055 0.000 0.259 243 L C -2.194 174.574 176.870 -0.170 0.000 0.919 243 L CA -0.762 53.993 54.840 -0.140 0.000 0.927 243 L CB 1.475 43.352 42.059 -0.303 0.000 1.423 243 L HN -0.194 nan 8.230 nan 0.000 0.426 244 L N 5.929 127.074 121.223 -0.131 0.000 2.265 244 L HA 0.689 4.995 4.340 -0.055 0.000 0.289 244 L C -1.067 175.733 176.870 -0.116 0.000 1.033 244 L CA -0.162 54.577 54.840 -0.169 0.000 0.814 244 L CB 1.494 43.421 42.059 -0.221 0.000 1.203 244 L HN 0.409 nan 8.230 nan 0.000 0.423 245 V N 6.766 126.598 119.914 -0.137 0.000 2.304 245 V HA 0.318 4.405 4.120 -0.055 0.000 0.269 245 V C -0.255 175.795 176.094 -0.072 0.000 1.036 245 V CA -0.504 61.726 62.300 -0.117 0.000 0.840 245 V CB 1.056 32.763 31.823 -0.195 0.000 1.036 245 V HN 0.613 nan 8.190 nan 0.000 0.466 246 L N 7.089 128.319 121.223 0.011 0.000 2.280 246 L HA 0.630 4.937 4.340 -0.055 0.000 0.287 246 L C -0.714 176.244 176.870 0.147 0.000 1.023 246 L CA -0.069 54.819 54.840 0.081 0.000 0.819 246 L CB 1.212 43.322 42.059 0.086 0.000 1.212 246 L HN 0.416 nan 8.230 nan 0.000 0.420 247 L N 5.247 126.527 121.223 0.095 0.000 2.289 247 L HA 0.648 4.955 4.340 -0.055 0.000 0.285 247 L C -0.419 176.544 176.870 0.155 0.000 1.049 247 L CA 0.081 54.978 54.840 0.095 0.000 0.804 247 L CB 1.333 43.408 42.059 0.027 0.000 1.195 247 L HN 0.604 nan 8.230 nan 0.000 0.428 248 D N 2.576 123.081 120.400 0.175 0.000 2.803 248 D HA 0.427 5.034 4.640 -0.055 0.000 0.218 248 D C -0.246 176.125 176.300 0.118 0.000 1.245 248 D CA -0.446 53.660 54.000 0.177 0.000 0.821 248 D CB 1.430 42.380 40.800 0.250 0.000 1.626 248 D HN 0.405 nan 8.370 nan 0.000 0.487 249 L N 1.845 123.127 121.223 0.099 0.000 3.717 249 L HA -0.218 4.089 4.340 -0.055 0.000 0.411 249 L C -0.312 176.597 176.870 0.064 0.000 1.233 249 L CA 0.463 55.338 54.840 0.058 0.000 0.917 249 L CB -1.830 40.182 42.059 -0.078 0.000 1.902 249 L HN 0.414 nan 8.230 nan 0.000 0.894 250 I N -0.150 120.472 120.570 0.087 0.000 2.392 250 I HA 0.578 4.715 4.170 -0.055 0.000 0.295 250 I C 1.248 177.393 176.117 0.048 0.000 0.985 250 I CA 0.662 62.018 61.300 0.093 0.000 1.221 250 I CB 1.596 39.679 38.000 0.137 0.000 1.366 250 I HN 0.300 nan 8.210 nan 0.000 0.467 251 G N 3.832 112.653 108.800 0.036 0.000 2.672 251 G HA2 -0.033 3.894 3.960 -0.055 0.000 0.197 251 G HA3 -0.033 3.894 3.960 -0.055 0.000 0.197 251 G C 0.141 175.072 174.900 0.053 0.000 0.995 251 G CA -0.043 45.084 45.100 0.045 0.000 0.754 251 G HN 0.841 nan 8.290 nan 0.000 0.505 252 A N 0.718 123.556 122.820 0.029 0.000 2.287 252 A HA 0.794 5.081 4.320 -0.055 0.000 0.273 252 A C -2.114 175.476 177.584 0.010 0.000 1.091 252 A CA -0.968 51.088 52.037 0.033 0.000 0.817 252 A CB 0.175 19.196 19.000 0.035 0.000 1.069 252 A HN 0.109 nan 8.150 nan 0.000 0.492 253 P HA 0.214 nan 4.420 nan 0.000 0.271 253 P C -0.556 176.753 177.300 0.016 0.000 1.218 253 P CA 0.056 63.177 63.100 0.035 0.000 0.780 253 P CB 0.024 31.750 31.700 0.044 0.000 0.901 254 N N -1.412 117.322 118.700 0.057 0.000 2.740 254 N HA -0.134 4.572 4.740 -0.055 0.000 0.248 254 N C -2.118 173.382 175.510 -0.017 0.000 1.062 254 N CA -0.201 52.890 53.050 0.068 0.000 0.704 254 N CB -1.604 36.901 38.487 0.031 0.000 0.968 254 N HN 0.471 nan 8.380 nan 0.000 0.547 255 P HA 0.080 nan 4.420 nan 0.000 0.272 255 P C -0.304 176.807 177.300 -0.315 0.000 1.223 255 P CA 0.341 63.230 63.100 -0.352 0.000 0.784 255 P CB 0.900 32.208 31.700 -0.654 0.000 0.923 256 T N -0.769 113.545 114.554 -0.400 0.000 2.890 256 T HA 0.531 4.848 4.350 -0.055 0.000 0.295 256 T C -0.578 173.943 174.700 -0.299 0.000 0.993 256 T CA -0.610 61.370 62.100 -0.200 0.000 0.979 256 T CB -0.118 68.766 68.868 0.026 0.000 0.967 256 T HN 0.053 nan 8.240 nan 0.000 0.441 257 F N 4.807 124.748 119.950 -0.015 0.000 2.404 257 F HA 0.476 4.970 4.527 -0.054 0.000 0.358 257 F C -1.985 173.815 175.800 -0.000 0.000 1.120 257 F CA -2.330 55.676 58.000 0.011 0.000 1.144 257 F CB 1.135 40.168 39.000 0.054 0.000 1.133 257 F HN 0.368 nan 8.300 nan 0.000 0.495 258 P HA 0.087 nan 4.420 nan 0.000 0.278 258 P C -0.955 175.635 177.300 -1.183 0.000 1.258 258 P CA -0.782 61.644 63.100 -1.123 0.000 0.811 258 P CB 0.808 31.452 31.700 -1.760 0.000 1.063 259 N N 0.693 118.526 118.700 -1.445 0.000 2.555 259 N HA 0.147 4.854 4.740 -0.055 0.000 0.244 259 N C 0.291 175.319 175.510 -0.805 0.000 1.114 259 N CA -0.284 51.885 53.050 -1.468 0.000 0.963 259 N CB -0.340 37.225 38.487 -1.536 0.000 1.276 259 N HN 0.215 nan 8.380 nan 0.000 0.510 260 F N 2.064 121.675 119.950 -0.566 0.000 2.293 260 F HA 0.141 4.640 4.527 -0.047 0.000 0.297 260 F C 0.035 175.369 175.800 -0.776 0.000 1.089 260 F CA 0.565 58.099 58.000 -0.776 0.000 1.377 260 F CB 0.240 38.455 39.000 -1.309 0.000 1.051 260 F HN 0.319 nan 8.300 nan 0.000 0.511 261 F N -0.559 119.497 119.950 0.177 0.000 2.539 261 F HA 0.370 4.867 4.527 -0.049 0.000 0.318 261 F C -1.827 174.034 175.800 0.102 0.000 1.135 261 F CA -3.141 54.950 58.000 0.152 0.000 0.915 261 F CB 0.938 40.046 39.000 0.180 0.000 1.176 261 F HN -0.338 nan 8.300 nan 0.000 0.440 262 P HA -0.173 nan 4.420 nan 0.000 0.216 262 P C 1.005 178.409 177.300 0.174 0.000 1.150 262 P CA 1.475 64.669 63.100 0.157 0.000 0.837 262 P CB 0.118 31.892 31.700 0.122 0.000 0.786 263 N N -0.753 118.072 118.700 0.209 0.000 2.521 263 N HA -0.051 4.656 4.740 -0.055 0.000 0.188 263 N C 0.709 176.369 175.510 0.249 0.000 1.146 263 N CA 0.825 53.981 53.050 0.177 0.000 0.893 263 N CB -0.960 37.601 38.487 0.123 0.000 0.975 263 N HN 0.138 nan 8.380 nan 0.000 0.451 264 S N -2.807 113.089 115.700 0.327 0.000 2.730 264 S HA 0.544 4.981 4.470 -0.055 0.000 0.244 264 S C 1.520 176.353 174.600 0.388 0.000 1.022 264 S CA -0.152 58.311 58.200 0.439 0.000 1.014 264 S CB 0.172 63.651 63.200 0.465 0.000 0.963 264 S HN 0.341 nan 8.310 nan 0.000 0.540 265 A N 3.771 126.743 122.820 0.254 0.000 1.940 265 A HA -0.179 4.108 4.320 -0.055 0.000 0.219 265 A C 2.343 180.038 177.584 0.186 0.000 1.176 265 A CA 1.629 53.783 52.037 0.194 0.000 0.631 265 A CB -0.724 18.332 19.000 0.094 0.000 0.814 265 A HN 0.755 nan 8.150 nan 0.000 0.446 266 R N -1.874 118.652 120.500 0.043 0.000 2.148 266 R HA -0.121 4.186 4.340 -0.055 0.000 0.223 266 R C 1.802 178.006 176.300 -0.161 0.000 1.088 266 R CA 1.267 57.288 56.100 -0.130 0.000 0.985 266 R CB -0.554 29.547 30.300 -0.332 0.000 0.880 266 R HN 0.654 nan 8.270 nan 0.000 0.451 267 W N 0.349 121.820 121.300 0.284 0.000 2.476 267 W HA 0.066 4.692 4.660 -0.056 0.000 0.281 267 W C 1.951 178.653 176.519 0.304 0.000 1.230 267 W CA -0.204 57.375 57.345 0.390 0.000 1.287 267 W CB -0.280 29.476 29.460 0.494 0.000 1.108 267 W HN -0.018 nan 8.180 nan 0.000 0.567 268 F N 1.984 122.105 119.950 0.285 0.000 2.134 268 F HA -0.215 4.278 4.527 -0.057 0.000 0.299 268 F C 2.065 177.910 175.800 0.074 0.000 1.097 268 F CA 2.064 60.135 58.000 0.118 0.000 1.264 268 F CB -0.367 38.707 39.000 0.124 0.000 1.001 268 F HN -0.131 nan 8.300 nan 0.000 0.479 269 E N -0.239 120.133 120.200 0.287 0.000 2.160 269 E HA -0.222 4.095 4.350 -0.055 0.000 0.195 269 E C 2.226 178.849 176.600 0.038 0.000 0.991 269 E CA 0.806 57.288 56.400 0.137 0.000 0.810 269 E CB -0.127 29.642 29.700 0.114 0.000 0.742 269 E HN 0.258 nan 8.360 nan 0.000 0.466 270 R N 0.616 121.181 120.500 0.108 0.000 2.073 270 R HA -0.093 4.214 4.340 -0.055 0.000 0.234 270 R C 2.437 178.791 176.300 0.091 0.000 1.134 270 R CA 0.931 57.127 56.100 0.160 0.000 0.952 270 R CB -0.898 29.636 30.300 0.390 0.000 0.850 270 R HN 0.267 nan 8.270 nan 0.000 0.433 271 L N 1.005 122.191 121.223 -0.062 0.000 2.042 271 L HA -0.243 4.064 4.340 -0.055 0.000 0.210 271 L C 2.628 179.236 176.870 -0.436 0.000 1.076 271 L CA 1.533 56.081 54.840 -0.487 0.000 0.749 271 L CB -0.488 40.753 42.059 -1.363 0.000 0.893 271 L HN 0.255 nan 8.230 nan 0.000 0.432 272 Q N -0.422 119.168 119.800 -0.348 0.000 2.084 272 Q HA -0.193 4.114 4.340 -0.055 0.000 0.202 272 Q C 2.470 178.493 176.000 0.038 0.000 0.978 272 Q CA 1.582 57.340 55.803 -0.076 0.000 0.844 272 Q CB -0.272 28.462 28.738 -0.008 0.000 0.898 272 Q HN 0.585 nan 8.270 nan 0.000 0.426 273 A N 0.836 123.668 122.820 0.020 0.000 1.898 273 A HA -0.158 4.129 4.320 -0.055 0.000 0.216 273 A C 2.027 179.674 177.584 0.105 0.000 1.181 273 A CA 1.066 53.138 52.037 0.059 0.000 0.620 273 A CB -0.551 18.466 19.000 0.029 0.000 0.819 273 A HN 0.283 nan 8.150 nan 0.000 0.442 274 I N -0.681 119.934 120.570 0.075 0.000 2.202 274 I HA -0.248 3.889 4.170 -0.055 0.000 0.242 274 I C 2.562 178.738 176.117 0.099 0.000 1.091 274 I CA 1.737 63.089 61.300 0.086 0.000 1.368 274 I CB -0.317 37.735 38.000 0.086 0.000 1.058 274 I HN 0.547 nan 8.210 nan 0.000 0.410 275 E N 0.516 120.779 120.200 0.104 0.000 2.085 275 E HA -0.353 3.964 4.350 -0.055 0.000 0.194 275 E C 2.148 178.829 176.600 0.135 0.000 0.994 275 E CA 1.885 58.367 56.400 0.136 0.000 0.801 275 E CB -0.135 29.722 29.700 0.261 0.000 0.743 275 E HN 0.584 nan 8.360 nan 0.000 0.453 276 H N -0.297 118.826 119.070 0.088 0.000 2.357 276 H HA -0.091 4.431 4.556 -0.057 0.000 0.301 276 H C 2.075 177.476 175.328 0.121 0.000 1.082 276 H CA 1.932 58.040 56.048 0.100 0.000 1.342 276 H CB 0.091 29.893 29.762 0.066 0.000 1.389 276 H HN 0.130 nan 8.280 nan 0.000 0.511 277 E N 0.410 120.736 120.200 0.210 0.000 2.072 277 E HA -0.096 4.220 4.350 -0.055 0.000 0.191 277 E C 2.256 178.889 176.600 0.055 0.000 0.985 277 E CA 1.185 57.665 56.400 0.134 0.000 0.801 277 E CB -0.316 29.458 29.700 0.123 0.000 0.750 277 E HN 0.584 nan 8.360 nan 0.000 0.452 278 L N -0.230 121.022 121.223 0.048 0.000 2.042 278 L HA -0.220 4.087 4.340 -0.055 0.000 0.210 278 L C 2.528 179.380 176.870 -0.031 0.000 1.076 278 L CA 1.796 56.641 54.840 0.008 0.000 0.749 278 L CB -0.687 41.376 42.059 0.007 0.000 0.893 278 L HN 0.336 nan 8.230 nan 0.000 0.432 279 H N 0.283 119.276 119.070 -0.128 0.000 2.265 279 H HA -0.199 4.326 4.556 -0.052 0.000 0.295 279 H C 2.216 177.488 175.328 -0.093 0.000 1.084 279 H CA 2.011 57.985 56.048 -0.124 0.000 1.261 279 H CB 0.134 29.841 29.762 -0.091 0.000 1.360 279 H HN 0.168 nan 8.280 nan 0.000 0.487 280 E N 0.379 120.544 120.200 -0.059 0.000 2.160 280 E HA -0.129 4.188 4.350 -0.055 0.000 0.195 280 E C 2.320 178.871 176.600 -0.081 0.000 0.991 280 E CA 0.892 57.248 56.400 -0.074 0.000 0.810 280 E CB -0.162 29.516 29.700 -0.037 0.000 0.742 280 E HN 0.585 nan 8.360 nan 0.000 0.466 281 L N -0.287 120.899 121.223 -0.063 0.000 2.610 281 L HA 0.057 4.364 4.340 -0.055 0.000 0.232 281 L C 1.291 178.118 176.870 -0.072 0.000 1.149 281 L CA 0.477 55.288 54.840 -0.048 0.000 0.872 281 L CB -0.322 41.726 42.059 -0.019 0.000 0.992 281 L HN 0.200 nan 8.230 nan 0.000 0.447 282 G N 0.283 109.003 108.800 -0.132 0.000 2.147 282 G HA2 -0.281 3.646 3.960 -0.055 0.000 0.244 282 G HA3 -0.281 3.646 3.960 -0.055 0.000 0.244 282 G C 0.555 175.405 174.900 -0.084 0.000 1.005 282 G CA 0.180 45.204 45.100 -0.127 0.000 0.713 282 G HN 0.363 nan 8.290 nan 0.000 0.515 283 L N -0.711 120.467 121.223 -0.075 0.000 2.640 283 L HA 0.439 4.745 4.340 -0.055 0.000 0.230 283 L C 1.261 178.115 176.870 -0.026 0.000 1.123 283 L CA 0.005 54.824 54.840 -0.035 0.000 0.900 283 L CB 0.058 42.108 42.059 -0.015 0.000 1.146 283 L HN 0.201 nan 8.230 nan 0.000 0.484 284 L N -0.148 121.043 121.223 -0.054 0.000 2.332 284 L HA 0.480 4.787 4.340 -0.055 0.000 0.269 284 L C -0.286 176.607 176.870 0.038 0.000 1.016 284 L CA -0.772 54.054 54.840 -0.023 0.000 0.809 284 L CB 1.628 43.591 42.059 -0.160 0.000 1.280 284 L HN -0.164 nan 8.230 nan 0.000 0.447 285 K N 0.376 120.836 120.400 0.100 0.000 2.270 285 K HA 0.291 4.577 4.320 -0.055 0.000 0.255 285 K C -0.993 175.704 176.600 0.162 0.000 0.936 285 K CA -0.303 56.046 56.287 0.103 0.000 0.809 285 K CB 1.104 33.652 32.500 0.081 0.000 1.131 285 K HN 0.480 nan 8.250 nan 0.000 0.427 286 D N 2.466 122.942 120.400 0.128 0.000 2.697 286 D HA -0.247 4.360 4.640 -0.055 0.000 0.238 286 D C -1.221 175.191 176.300 0.188 0.000 1.152 286 D CA 1.129 55.206 54.000 0.128 0.000 0.666 286 D CB -1.048 39.815 40.800 0.106 0.000 1.037 286 D HN 0.597 nan 8.370 nan 0.000 0.423 287 H N -0.587 118.541 119.070 0.096 0.000 2.759 287 H HA 0.533 5.057 4.556 -0.053 0.000 0.354 287 H C -0.771 174.640 175.328 0.139 0.000 1.074 287 H CA -0.176 55.932 56.048 0.100 0.000 1.226 287 H CB 1.720 31.565 29.762 0.137 0.000 1.648 287 H HN 0.125 nan 8.280 nan 0.000 0.529 288 S N 4.081 119.530 115.700 -0.420 0.000 2.599 288 S HA 0.348 4.785 4.470 -0.055 0.000 0.294 288 S C 1.018 175.239 174.600 -0.631 0.000 1.094 288 S CA -0.931 57.102 58.200 -0.278 0.000 0.931 288 S CB 1.654 64.769 63.200 -0.142 0.000 1.093 288 S HN 0.587 nan 8.310 nan 0.000 0.488 289 L N 0.788 121.685 121.223 -0.543 0.000 2.109 289 L HA -0.006 4.301 4.340 -0.055 0.000 0.207 289 L C 2.554 179.280 176.870 -0.241 0.000 1.086 289 L CA 1.038 55.627 54.840 -0.418 0.000 0.760 289 L CB -0.484 41.393 42.059 -0.303 0.000 0.910 289 L HN 0.724 nan 8.230 nan 0.000 0.437 290 E N 0.417 120.509 120.200 -0.181 0.000 2.160 290 E HA -0.152 4.164 4.350 -0.055 0.000 0.195 290 E C 1.652 178.165 176.600 -0.145 0.000 0.991 290 E CA 1.327 57.653 56.400 -0.123 0.000 0.810 290 E CB -0.204 29.444 29.700 -0.088 0.000 0.742 290 E HN 0.467 nan 8.360 nan 0.000 0.466 291 G N 2.161 110.830 108.800 -0.218 0.000 3.814 291 G HA2 0.084 4.011 3.960 -0.055 0.000 0.293 291 G HA3 0.084 4.011 3.960 -0.055 0.000 0.293 291 G C 0.347 175.044 174.900 -0.338 0.000 1.243 291 G CA -0.581 44.395 45.100 -0.207 0.000 1.053 291 G HN 0.061 nan 8.290 nan 0.000 0.562 292 R N -1.201 119.104 120.500 -0.325 0.000 2.738 292 R HA 0.172 4.479 4.340 -0.055 0.000 0.268 292 R C 0.071 176.263 176.300 -0.180 0.000 1.062 292 R CA -0.218 55.667 56.100 -0.358 0.000 1.158 292 R CB 0.546 30.778 30.300 -0.113 0.000 1.046 292 R HN 0.124 nan 8.270 nan 0.000 0.493 293 Y N 0.282 120.627 120.300 0.074 0.000 2.365 293 Y HA 0.144 4.660 4.550 -0.057 0.000 0.293 293 Y C 0.426 176.219 175.900 -0.179 0.000 1.119 293 Y CA 0.012 58.048 58.100 -0.107 0.000 1.203 293 Y CB -0.011 38.333 38.460 -0.193 0.000 1.026 293 Y HN 0.347 nan 8.280 nan 0.000 0.549 294 F N 2.120 122.263 119.950 0.323 0.000 2.303 294 F HA 0.376 4.870 4.527 -0.056 0.000 0.368 294 F C 0.127 176.089 175.800 0.270 0.000 1.105 294 F CA -1.066 57.047 58.000 0.188 0.000 1.153 294 F CB 0.250 39.093 39.000 -0.262 0.000 1.362 294 F HN -0.095 nan 8.300 nan 0.000 0.511 295 Q N 1.305 121.459 119.800 0.591 0.000 2.248 295 Q HA 0.349 4.656 4.340 -0.055 0.000 0.263 295 Q C -0.616 175.714 176.000 0.550 0.000 1.007 295 Q CA -1.235 54.849 55.803 0.468 0.000 0.877 295 Q CB 1.545 30.497 28.738 0.357 0.000 1.315 295 Q HN 0.426 nan 8.270 nan 0.000 0.454 296 N N 2.105 121.029 118.700 0.374 0.000 2.466 296 N HA 0.203 4.910 4.740 -0.055 0.000 0.263 296 N C -1.348 174.327 175.510 0.274 0.000 1.178 296 N CA 0.073 53.284 53.050 0.270 0.000 0.983 296 N CB -0.259 38.336 38.487 0.179 0.000 1.331 296 N HN 0.438 nan 8.380 nan 0.000 0.500 297 Y N -1.151 119.114 120.300 -0.058 0.000 2.522 297 Y HA 0.440 4.974 4.550 -0.026 0.000 0.326 297 Y C -0.920 174.843 175.900 -0.229 0.000 1.198 297 Y CA -1.515 56.517 58.100 -0.113 0.000 1.112 297 Y CB 0.064 38.481 38.460 -0.072 0.000 1.342 297 Y HN 0.280 nan 8.280 nan 0.000 0.460 298 S N 2.514 118.068 115.700 -0.244 0.000 2.738 298 S HA 0.776 5.213 4.470 -0.055 0.000 0.284 298 S C -1.484 172.941 174.600 -0.291 0.000 1.146 298 S CA -0.543 57.435 58.200 -0.370 0.000 0.997 298 S CB 2.142 65.225 63.200 -0.194 0.000 1.081 298 S HN 1.230 nan 8.310 nan 0.000 0.553 299 Y N -0.687 119.369 120.300 -0.406 0.000 2.323 299 Y HA 0.540 5.056 4.550 -0.057 0.000 0.322 299 Y C 0.567 176.425 175.900 -0.070 0.000 1.133 299 Y CA -0.469 57.483 58.100 -0.245 0.000 1.093 299 Y CB 1.048 39.254 38.460 -0.423 0.000 1.203 299 Y HN 0.775 nan 8.280 nan 0.000 0.427 300 G N 3.241 111.940 108.800 -0.168 0.000 2.408 300 G HA2 0.103 4.029 3.960 -0.055 0.000 0.215 300 G HA3 0.103 4.029 3.960 -0.055 0.000 0.215 300 G C 0.810 175.732 174.900 0.037 0.000 1.156 300 G CA 0.398 45.468 45.100 -0.049 0.000 0.793 300 G HN 0.952 nan 8.290 nan 0.000 0.535 301 G N -0.646 108.087 108.800 -0.111 0.000 2.716 301 G HA2 0.362 4.289 3.960 -0.055 0.000 0.251 301 G HA3 0.362 4.289 3.960 -0.055 0.000 0.251 301 G C -0.587 174.532 174.900 0.364 0.000 1.224 301 G CA -0.217 44.939 45.100 0.093 0.000 0.891 301 G HN 0.251 nan 8.290 nan 0.000 0.561 302 V N 0.699 120.773 119.914 0.266 0.000 2.394 302 V HA 0.329 4.416 4.120 -0.055 0.000 0.282 302 V C 0.248 176.481 176.094 0.232 0.000 1.031 302 V CA -0.386 62.063 62.300 0.250 0.000 0.881 302 V CB 1.297 33.222 31.823 0.170 0.000 0.982 302 V HN 0.471 nan 8.190 nan 0.000 0.451 303 I N 4.425 125.113 120.570 0.197 0.000 2.321 303 I HA 0.297 4.434 4.170 -0.055 0.000 0.291 303 I C 0.092 176.358 176.117 0.248 0.000 0.998 303 I CA -0.587 60.816 61.300 0.173 0.000 1.227 303 I CB 1.401 39.441 38.000 0.067 0.000 1.368 303 I HN 0.514 nan 8.210 nan 0.000 0.466 304 Q N 5.399 125.291 119.800 0.154 0.000 2.286 304 Q HA 0.245 4.551 4.340 -0.055 0.000 0.267 304 Q C -0.790 175.341 176.000 0.218 0.000 1.028 304 Q CA 0.498 56.404 55.803 0.172 0.000 0.901 304 Q CB 1.418 30.277 28.738 0.202 0.000 1.183 304 Q HN 0.530 nan 8.270 nan 0.000 0.392 305 D N 0.348 120.896 120.400 0.246 0.000 2.713 305 D HA 0.095 4.702 4.640 -0.055 0.000 0.306 305 D C -0.304 176.057 176.300 0.103 0.000 1.299 305 D CA -0.464 53.699 54.000 0.272 0.000 0.823 305 D CB 1.015 42.044 40.800 0.382 0.000 1.353 305 D HN 0.170 nan 8.370 nan 0.000 0.447 306 D N -0.742 119.697 120.400 0.066 0.000 2.309 306 D HA -0.144 4.463 4.640 -0.055 0.000 0.212 306 D C 1.603 177.844 176.300 -0.099 0.000 0.968 306 D CA 0.857 54.745 54.000 -0.185 0.000 0.882 306 D CB -0.090 40.470 40.800 -0.401 0.000 0.918 306 D HN 0.452 nan 8.370 nan 0.000 0.503 307 H N -0.008 118.973 119.070 -0.149 0.000 2.495 307 H HA -0.024 4.499 4.556 -0.055 0.000 0.287 307 H C 2.067 177.396 175.328 0.002 0.000 1.033 307 H CA 0.160 56.161 56.048 -0.077 0.000 1.307 307 H CB -0.365 29.226 29.762 -0.286 0.000 1.401 307 H HN 0.073 nan 8.280 nan 0.000 0.555 308 I N 2.125 122.255 120.570 -0.734 0.000 2.151 308 I HA -0.157 3.980 4.170 -0.055 0.000 0.243 308 I C -0.508 175.432 176.117 -0.296 0.000 1.080 308 I CA 1.083 62.037 61.300 -0.576 0.000 1.339 308 I CB -2.011 35.741 38.000 -0.413 0.000 1.039 308 I HN 0.265 nan 8.210 nan 0.000 0.409 309 P HA -0.106 nan 4.420 nan 0.000 0.223 309 P C 1.734 178.773 177.300 -0.435 0.000 1.151 309 P CA 1.353 64.232 63.100 -0.368 0.000 0.787 309 P CB -0.114 31.291 31.700 -0.493 0.000 0.788 310 F N -1.204 118.637 119.950 -0.182 0.000 2.179 310 F HA 0.030 4.524 4.527 -0.056 0.000 0.292 310 F C 2.233 177.937 175.800 -0.159 0.000 1.089 310 F CA 0.443 58.362 58.000 -0.135 0.000 1.295 310 F CB -1.280 37.668 39.000 -0.086 0.000 1.041 310 F HN -0.216 nan 8.300 nan 0.000 0.487 311 L N 0.741 121.956 121.223 -0.014 0.000 2.042 311 L HA -0.165 4.142 4.340 -0.055 0.000 0.210 311 L C 2.220 179.013 176.870 -0.129 0.000 1.076 311 L CA 1.846 56.603 54.840 -0.137 0.000 0.749 311 L CB -0.476 41.438 42.059 -0.243 0.000 0.893 311 L HN -0.000 nan 8.230 nan 0.000 0.432 312 R N -0.937 119.480 120.500 -0.139 0.000 2.280 312 R HA 0.016 4.322 4.340 -0.055 0.000 0.207 312 R C 1.388 177.619 176.300 -0.116 0.000 1.043 312 R CA 0.538 56.565 56.100 -0.122 0.000 1.006 312 R CB -0.107 30.113 30.300 -0.133 0.000 0.885 312 R HN 0.362 nan 8.270 nan 0.000 0.467 313 R N -0.399 120.027 120.500 -0.123 0.000 2.507 313 R HA 0.130 4.437 4.340 -0.055 0.000 0.298 313 R C 0.455 176.695 176.300 -0.100 0.000 0.999 313 R CA 0.378 56.407 56.100 -0.118 0.000 1.082 313 R CB 1.094 31.305 30.300 -0.149 0.000 1.246 313 R HN 0.274 nan 8.270 nan 0.000 0.553 314 G N 0.953 109.701 108.800 -0.086 0.000 2.147 314 G HA2 -0.249 3.678 3.960 -0.055 0.000 0.244 314 G HA3 -0.249 3.678 3.960 -0.055 0.000 0.244 314 G C 0.141 175.004 174.900 -0.061 0.000 1.005 314 G CA 0.034 45.086 45.100 -0.079 0.000 0.713 314 G HN 0.149 nan 8.290 nan 0.000 0.515 315 V N 1.306 121.203 119.914 -0.028 0.000 2.583 315 V HA 0.392 4.479 4.120 -0.055 0.000 0.287 315 V C -1.352 174.723 176.094 -0.033 0.000 1.051 315 V CA -1.372 60.930 62.300 0.003 0.000 1.010 315 V CB 1.355 33.233 31.823 0.093 0.000 0.988 315 V HN 0.144 nan 8.190 nan 0.000 0.478 316 P HA 0.218 nan 4.420 nan 0.000 0.271 316 P C -0.858 176.433 177.300 -0.014 0.000 1.220 316 P CA 0.092 63.197 63.100 0.008 0.000 0.768 316 P CB 0.626 32.384 31.700 0.097 0.000 0.848 317 V N 4.738 124.626 119.914 -0.043 0.000 2.604 317 V HA 0.323 4.410 4.120 -0.055 0.000 0.305 317 V C -0.344 175.883 176.094 0.222 0.000 1.043 317 V CA -0.692 61.611 62.300 0.005 0.000 0.888 317 V CB 2.028 33.770 31.823 -0.136 0.000 0.995 317 V HN 0.313 nan 8.190 nan 0.000 0.429 318 L N 4.617 125.956 121.223 0.194 0.000 2.277 318 L HA 0.465 4.772 4.340 -0.055 0.000 0.284 318 L C -0.205 176.830 176.870 0.275 0.000 1.028 318 L CA 0.037 55.047 54.840 0.283 0.000 0.835 318 L CB 0.559 42.697 42.059 0.131 0.000 1.215 318 L HN 0.745 nan 8.230 nan 0.000 0.425 319 H N 6.114 125.342 119.070 0.263 0.000 2.741 319 H HA 0.319 4.843 4.556 -0.054 0.000 0.282 319 H C -0.623 174.850 175.328 0.241 0.000 1.122 319 H CA -0.699 55.400 56.048 0.084 0.000 1.293 319 H CB 0.707 30.308 29.762 -0.270 0.000 1.415 319 H HN 0.574 nan 8.280 nan 0.000 0.472 320 L N 8.314 129.681 121.223 0.241 0.000 2.466 320 L HA 0.264 4.571 4.340 -0.055 0.000 0.248 320 L C -0.266 176.769 176.870 0.274 0.000 1.240 320 L CA 0.055 54.961 54.840 0.110 0.000 1.180 320 L CB -0.237 41.716 42.059 -0.177 0.000 1.413 320 L HN 0.571 nan 8.230 nan 0.000 0.406 321 I N 3.066 123.800 120.570 0.273 0.000 2.545 321 I HA 0.562 4.699 4.170 -0.055 0.000 0.292 321 I C -2.385 173.854 176.117 0.204 0.000 1.040 321 I CA -2.174 59.198 61.300 0.119 0.000 1.068 321 I CB 3.238 40.996 38.000 -0.404 0.000 1.251 321 I HN 0.114 nan 8.210 nan 0.000 0.424 322 P HA 0.244 nan 4.420 nan 0.000 0.278 322 P C -1.440 175.850 177.300 -0.018 0.000 1.258 322 P CA -0.571 62.330 63.100 -0.333 0.000 0.811 322 P CB 1.423 32.811 31.700 -0.520 0.000 1.063 323 S N 0.914 116.572 115.700 -0.068 0.000 2.736 323 S HA 0.512 4.949 4.470 -0.055 0.000 0.285 323 S C -2.699 171.902 174.600 0.002 0.000 1.163 323 S CA -1.621 56.566 58.200 -0.022 0.000 1.025 323 S CB 0.593 63.770 63.200 -0.037 0.000 1.030 323 S HN 0.246 nan 8.310 nan 0.000 0.486 324 P HA 0.320 nan 4.420 nan 0.000 0.274 324 P C -0.361 176.940 177.300 0.001 0.000 1.246 324 P CA -0.509 62.518 63.100 -0.122 0.000 0.795 324 P CB 0.302 31.928 31.700 -0.122 0.000 1.006 325 F N -0.274 119.540 119.950 -0.227 0.000 2.539 325 F HA 0.200 4.696 4.527 -0.052 0.000 0.340 325 F C -1.318 174.418 175.800 -0.106 0.000 1.185 325 F CA -2.184 55.676 58.000 -0.233 0.000 1.333 325 F CB -2.053 36.641 39.000 -0.511 0.000 1.152 325 F HN 0.177 nan 8.300 nan 0.000 0.602 326 P HA -0.008 nan 4.420 nan 0.000 0.265 326 P C 0.489 177.905 177.300 0.193 0.000 1.187 326 P CA 0.322 63.510 63.100 0.147 0.000 0.766 326 P CB 0.419 32.213 31.700 0.157 0.000 0.820 327 E N 1.293 121.573 120.200 0.133 0.000 2.204 327 E HA -0.141 4.176 4.350 -0.055 0.000 0.195 327 E C 1.431 178.143 176.600 0.187 0.000 0.990 327 E CA 1.232 57.713 56.400 0.135 0.000 0.821 327 E CB -0.187 29.565 29.700 0.086 0.000 0.750 327 E HN 0.390 nan 8.360 nan 0.000 0.477 328 V N -1.595 118.433 119.914 0.189 0.000 3.510 328 V HA -0.021 4.066 4.120 -0.055 0.000 0.270 328 V C 0.556 176.829 176.094 0.299 0.000 1.201 328 V CA -0.332 62.087 62.300 0.199 0.000 1.166 328 V CB -1.389 30.523 31.823 0.149 0.000 0.825 328 V HN 0.255 nan 8.190 nan 0.000 0.484 329 W N 2.899 124.282 121.300 0.139 0.000 2.513 329 W HA 0.063 4.694 4.660 -0.049 0.000 0.339 329 W C 1.022 177.692 176.519 0.252 0.000 1.257 329 W CA 1.264 58.701 57.345 0.153 0.000 1.280 329 W CB -0.923 28.589 29.460 0.087 0.000 1.214 329 W HN 0.615 nan 8.180 nan 0.000 0.567 330 H N 2.273 121.182 119.070 -0.268 0.000 2.862 330 H HA -0.225 4.299 4.556 -0.053 0.000 0.290 330 H C 0.381 175.502 175.328 -0.345 0.000 1.211 330 H CA 0.760 56.501 56.048 -0.513 0.000 1.140 330 H CB -1.628 27.498 29.762 -1.059 0.000 1.341 330 H HN 0.497 nan 8.280 nan 0.000 0.392 331 T N -3.652 110.941 114.554 0.065 0.000 2.916 331 T HA 0.438 4.755 4.350 -0.055 0.000 0.292 331 T C 1.247 176.016 174.700 0.114 0.000 1.064 331 T CA -1.163 60.892 62.100 -0.075 0.000 1.011 331 T CB 1.685 70.546 68.868 -0.011 0.000 1.152 331 T HN -0.007 nan 8.240 nan 0.000 0.510 332 M N 0.807 120.396 119.600 -0.019 0.000 2.446 332 M HA -0.001 4.446 4.480 -0.055 0.000 0.263 332 M C 0.758 177.100 176.300 0.069 0.000 1.066 332 M CA 0.953 56.303 55.300 0.084 0.000 1.087 332 M CB -1.236 31.402 32.600 0.063 0.000 1.406 332 M HN 0.647 nan 8.290 nan 0.000 0.459 333 D N 0.353 120.791 120.400 0.064 0.000 2.363 333 D HA -0.054 4.552 4.640 -0.055 0.000 0.226 333 D C 0.242 176.576 176.300 0.057 0.000 1.020 333 D CA 0.459 54.494 54.000 0.060 0.000 0.892 333 D CB -0.192 40.646 40.800 0.064 0.000 0.900 333 D HN 0.253 nan 8.370 nan 0.000 0.531 334 D N 1.622 122.058 120.400 0.060 0.000 2.551 334 D HA 0.019 4.626 4.640 -0.055 0.000 0.223 334 D C -0.255 175.983 176.300 -0.105 0.000 1.144 334 D CA -0.237 53.771 54.000 0.012 0.000 1.025 334 D CB -0.523 40.315 40.800 0.064 0.000 1.085 334 D HN 0.088 nan 8.370 nan 0.000 0.506 335 N N -0.065 118.610 118.700 -0.042 0.000 2.831 335 N HA 0.145 4.852 4.740 -0.055 0.000 0.276 335 N C 0.770 176.280 175.510 -0.000 0.000 1.416 335 N CA -0.775 52.244 53.050 -0.052 0.000 0.799 335 N CB 0.659 39.132 38.487 -0.023 0.000 1.554 335 N HN 0.020 nan 8.380 nan 0.000 0.541 336 E N -0.664 119.546 120.200 0.017 0.000 2.077 336 E HA -0.198 4.118 4.350 -0.055 0.000 0.193 336 E C 0.457 177.160 176.600 0.170 0.000 0.989 336 E CA 1.289 57.749 56.400 0.100 0.000 0.800 336 E CB 0.096 29.872 29.700 0.125 0.000 0.746 336 E HN 0.522 nan 8.360 nan 0.000 0.452 337 E N 0.608 120.874 120.200 0.110 0.000 2.204 337 E HA -0.120 4.197 4.350 -0.055 0.000 0.194 337 E C 1.315 177.973 176.600 0.097 0.000 0.989 337 E CA 0.568 57.029 56.400 0.101 0.000 0.824 337 E CB -0.276 29.463 29.700 0.065 0.000 0.756 337 E HN 0.285 nan 8.360 nan 0.000 0.477 338 N N 0.404 119.157 118.700 0.089 0.000 2.398 338 N HA 0.036 4.743 4.740 -0.055 0.000 0.188 338 N C 0.369 175.943 175.510 0.107 0.000 1.122 338 N CA 0.112 53.213 53.050 0.085 0.000 0.866 338 N CB 0.369 38.898 38.487 0.071 0.000 0.970 338 N HN 0.184 nan 8.380 nan 0.000 0.462 339 L N 0.558 121.876 121.223 0.158 0.000 2.436 339 L HA 0.142 4.449 4.340 -0.055 0.000 0.265 339 L C 0.570 177.569 176.870 0.215 0.000 1.168 339 L CA -0.194 54.773 54.840 0.210 0.000 0.815 339 L CB 0.573 42.842 42.059 0.349 0.000 1.109 339 L HN -0.084 nan 8.230 nan 0.000 0.462 340 D N 1.985 122.497 120.400 0.187 0.000 2.472 340 D HA 0.042 4.649 4.640 -0.055 0.000 0.234 340 D C 0.718 177.120 176.300 0.171 0.000 1.088 340 D CA -0.211 53.870 54.000 0.135 0.000 0.882 340 D CB 1.191 42.047 40.800 0.094 0.000 1.037 340 D HN 0.613 nan 8.370 nan 0.000 0.520 341 E N 2.085 122.353 120.200 0.113 0.000 2.070 341 E HA -0.238 4.079 4.350 -0.055 0.000 0.197 341 E C 1.434 178.101 176.600 0.112 0.000 1.004 341 E CA 1.624 58.072 56.400 0.079 0.000 0.805 341 E CB 0.290 29.831 29.700 -0.266 0.000 0.744 341 E HN 0.479 nan 8.360 nan 0.000 0.451 342 S N -0.723 115.025 115.700 0.079 0.000 2.428 342 S HA -0.087 4.350 4.470 -0.055 0.000 0.230 342 S C 2.027 176.722 174.600 0.159 0.000 1.014 342 S CA 1.364 59.629 58.200 0.108 0.000 0.957 342 S CB -0.389 62.867 63.200 0.095 0.000 0.784 342 S HN 0.197 nan 8.310 nan 0.000 0.499 343 T N 2.895 117.540 114.554 0.152 0.000 2.746 343 T HA 0.115 4.432 4.350 -0.055 0.000 0.267 343 T C 1.693 176.431 174.700 0.064 0.000 1.039 343 T CA 1.528 63.697 62.100 0.115 0.000 1.142 343 T CB -0.474 68.405 68.868 0.018 0.000 0.866 343 T HN 0.421 nan 8.240 nan 0.000 0.444 344 I N 1.220 121.857 120.570 0.112 0.000 2.179 344 I HA -0.172 3.965 4.170 -0.055 0.000 0.242 344 I C 2.518 178.717 176.117 0.138 0.000 1.088 344 I CA 1.304 62.679 61.300 0.125 0.000 1.357 344 I CB -0.381 37.737 38.000 0.196 0.000 1.051 344 I HN 0.160 nan 8.210 nan 0.000 0.409 345 D N 1.159 121.655 120.400 0.160 0.000 2.104 345 D HA -0.207 4.399 4.640 -0.055 0.000 0.194 345 D C 1.912 178.294 176.300 0.136 0.000 0.994 345 D CA 1.548 55.633 54.000 0.141 0.000 0.830 345 D CB -0.142 40.732 40.800 0.124 0.000 0.959 345 D HN 0.177 nan 8.370 nan 0.000 0.452 346 N N -0.187 118.614 118.700 0.167 0.000 2.120 346 N HA -0.105 4.602 4.740 -0.055 0.000 0.188 346 N C 2.033 177.671 175.510 0.213 0.000 1.024 346 N CA 0.565 53.738 53.050 0.205 0.000 0.852 346 N CB -0.424 38.281 38.487 0.363 0.000 1.003 346 N HN 0.308 nan 8.380 nan 0.000 0.424 347 L N 0.870 122.201 121.223 0.179 0.000 2.093 347 L HA -0.102 4.205 4.340 -0.055 0.000 0.208 347 L C 1.798 178.741 176.870 0.122 0.000 1.085 347 L CA 0.724 55.658 54.840 0.157 0.000 0.755 347 L CB -0.378 41.722 42.059 0.068 0.000 0.904 347 L HN 0.120 nan 8.230 nan 0.000 0.435 348 N N 0.487 119.251 118.700 0.107 0.000 2.104 348 N HA -0.189 4.518 4.740 -0.055 0.000 0.190 348 N C 1.747 177.316 175.510 0.097 0.000 1.024 348 N CA 1.323 54.428 53.050 0.093 0.000 0.853 348 N CB -0.115 38.429 38.487 0.095 0.000 1.008 348 N HN 0.362 nan 8.380 nan 0.000 0.424 349 K N 0.413 120.876 120.400 0.105 0.000 2.025 349 K HA 0.008 4.295 4.320 -0.055 0.000 0.207 349 K C 2.126 178.789 176.600 0.105 0.000 1.049 349 K CA 0.843 57.187 56.287 0.096 0.000 0.933 349 K CB -0.125 32.426 32.500 0.085 0.000 0.714 349 K HN 0.137 nan 8.250 nan 0.000 0.438 350 I N 0.836 121.482 120.570 0.127 0.000 2.252 350 I HA -0.256 3.881 4.170 -0.055 0.000 0.245 350 I C 2.282 178.470 176.117 0.119 0.000 1.102 350 I CA 0.661 62.037 61.300 0.127 0.000 1.385 350 I CB -0.133 37.978 38.000 0.184 0.000 1.064 350 I HN 0.093 nan 8.210 nan 0.000 0.414 351 L N 0.430 121.711 121.223 0.097 0.000 2.056 351 L HA -0.221 4.086 4.340 -0.055 0.000 0.207 351 L C 2.478 179.440 176.870 0.152 0.000 1.078 351 L CA 1.854 56.744 54.840 0.083 0.000 0.749 351 L CB -0.631 41.448 42.059 0.034 0.000 0.901 351 L HN 0.221 nan 8.230 nan 0.000 0.433 352 Q N -1.319 118.554 119.800 0.122 0.000 2.084 352 Q HA -0.183 4.124 4.340 -0.055 0.000 0.202 352 Q C 2.186 178.263 176.000 0.129 0.000 0.978 352 Q CA 1.949 57.824 55.803 0.119 0.000 0.844 352 Q CB -0.266 28.530 28.738 0.096 0.000 0.898 352 Q HN 0.444 nan 8.270 nan 0.000 0.426 353 V N 0.574 120.563 119.914 0.126 0.000 2.295 353 V HA -0.266 3.821 4.120 -0.055 0.000 0.246 353 V C 1.903 178.083 176.094 0.142 0.000 1.049 353 V CA 1.916 64.284 62.300 0.114 0.000 1.024 353 V CB -0.631 31.253 31.823 0.102 0.000 0.648 353 V HN 0.348 nan 8.190 nan 0.000 0.447 354 F N 0.528 120.503 119.950 0.042 0.000 2.120 354 F HA -0.224 4.270 4.527 -0.055 0.000 0.300 354 F C 2.207 178.065 175.800 0.095 0.000 1.095 354 F CA 2.048 60.085 58.000 0.062 0.000 1.249 354 F CB -0.248 38.751 39.000 -0.001 0.000 0.995 354 F HN -0.040 nan 8.300 nan 0.000 0.480 355 V N 0.637 120.697 119.914 0.243 0.000 2.307 355 V HA -0.285 3.802 4.120 -0.055 0.000 0.245 355 V C 2.430 178.578 176.094 0.091 0.000 1.045 355 V CA 1.887 64.284 62.300 0.161 0.000 1.024 355 V CB -0.653 31.273 31.823 0.171 0.000 0.651 355 V HN 0.369 nan 8.190 nan 0.000 0.449 356 L N -0.281 120.993 121.223 0.084 0.000 2.012 356 L HA -0.232 4.075 4.340 -0.055 0.000 0.210 356 L C 2.596 179.502 176.870 0.060 0.000 1.073 356 L CA 1.892 56.774 54.840 0.070 0.000 0.748 356 L CB -0.705 41.389 42.059 0.058 0.000 0.891 356 L HN 0.391 nan 8.230 nan 0.000 0.431 357 E N -0.930 119.279 120.200 0.015 0.000 2.110 357 E HA -0.264 4.053 4.350 -0.055 0.000 0.193 357 E C 2.065 178.686 176.600 0.035 0.000 0.988 357 E CA 1.405 57.796 56.400 -0.015 0.000 0.804 357 E CB -0.186 29.481 29.700 -0.054 0.000 0.745 357 E HN 0.450 nan 8.360 nan 0.000 0.458 358 Y N 0.974 121.181 120.300 -0.156 0.000 2.181 358 Y HA -0.138 4.378 4.550 -0.056 0.000 0.288 358 Y C 1.883 177.883 175.900 0.167 0.000 1.146 358 Y CA 1.264 59.295 58.100 -0.115 0.000 1.164 358 Y CB 0.134 38.318 38.460 -0.460 0.000 0.982 358 Y HN -0.054 nan 8.280 nan 0.000 0.515 359 L N -0.850 120.527 121.223 0.257 0.000 2.591 359 L HA -0.034 4.273 4.340 -0.055 0.000 0.228 359 L C 0.023 177.005 176.870 0.188 0.000 1.133 359 L CA 0.516 55.458 54.840 0.168 0.000 0.880 359 L CB -0.578 41.544 42.059 0.104 0.000 1.033 359 L HN 0.363 nan 8.230 nan 0.000 0.450 360 H N -0.676 118.407 119.070 0.021 0.000 2.770 360 H HA -0.141 4.382 4.556 -0.055 0.000 0.309 360 H C 0.014 175.342 175.328 -0.001 0.000 1.206 360 H CA -0.248 55.798 56.048 -0.004 0.000 1.147 360 H CB -1.636 28.124 29.762 -0.004 0.000 1.422 360 H HN 0.303 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.287 121.223 0.107 0.000 2.949 361 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 361 L CA 0.000 54.876 54.840 0.060 0.000 0.813 361 L CB 0.000 42.089 42.059 0.049 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502