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_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 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 0.000 177.546 177.584 -0.063 0.000 1.274 33 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 33 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 34 S N -2.296 113.337 115.700 -0.113 0.000 2.615 34 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 34 S C 0.349 174.850 174.600 -0.166 0.000 1.161 34 S CA 0.095 58.241 58.200 -0.091 0.000 0.817 34 S CB 1.392 64.557 63.200 -0.059 0.000 1.131 34 S HN 2.031 nan 8.310 nan 0.000 0.467 35 A N 0.976 123.749 122.820 -0.077 0.000 1.993 35 A HA 0.189 4.509 4.320 -0.000 0.000 0.207 35 A C 1.733 179.298 177.584 -0.032 0.000 1.224 35 A CA 0.341 52.354 52.037 -0.039 0.000 0.749 35 A CB -0.729 18.293 19.000 0.037 0.000 0.884 35 A HN 1.004 nan 8.150 nan 0.000 0.467 36 W N 1.139 122.466 121.300 0.046 0.000 2.313 36 W HA -0.137 4.523 4.660 -0.000 0.000 0.293 36 W C -1.589 174.986 176.519 0.093 0.000 1.216 36 W CA 1.660 59.040 57.345 0.059 0.000 1.223 36 W CB -2.332 27.150 29.460 0.037 0.000 1.138 36 W HN 0.271 nan 8.180 nan 0.000 0.535 37 P HA -0.151 nan 4.420 nan 0.000 0.219 37 P C 0.892 178.162 177.300 -0.049 0.000 1.146 37 P CA 2.260 65.061 63.100 -0.498 0.000 0.808 37 P CB -0.274 31.057 31.700 -0.615 0.000 0.779 38 E N -0.565 119.640 120.200 0.008 0.000 2.511 38 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 38 E C 1.552 178.309 176.600 0.262 0.000 1.066 38 E CA 0.292 56.777 56.400 0.140 0.000 0.871 38 E CB -0.375 29.424 29.700 0.166 0.000 0.863 38 E HN 0.422 nan 8.360 nan 0.000 0.520 39 E N 1.012 121.364 120.200 0.253 0.000 2.204 39 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 39 E C 1.721 178.495 176.600 0.291 0.000 0.989 39 E CA 1.066 57.642 56.400 0.293 0.000 0.824 39 E CB -0.051 29.799 29.700 0.250 0.000 0.756 39 E HN 0.305 nan 8.360 nan 0.000 0.477 40 K N 0.944 121.483 120.400 0.232 0.000 2.032 40 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 40 K C 1.708 178.460 176.600 0.255 0.000 1.048 40 K CA 1.782 58.209 56.287 0.234 0.000 0.927 40 K CB -0.386 32.231 32.500 0.195 0.000 0.712 40 K HN -0.036 nan 8.250 nan 0.000 0.441 41 N N 0.186 118.948 118.700 0.104 0.000 2.060 41 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 41 N C 1.178 176.506 175.510 -0.303 0.000 1.028 41 N CA 1.977 54.923 53.050 -0.173 0.000 0.861 41 N CB -0.198 37.986 38.487 -0.504 0.000 1.029 41 N HN 0.328 nan 8.380 nan 0.000 0.428 42 Y N -1.721 118.678 120.300 0.164 0.000 2.457 42 Y HA 0.199 4.749 4.550 -0.000 0.000 0.263 42 Y C 0.382 176.369 175.900 0.145 0.000 1.164 42 Y CA -0.414 57.758 58.100 0.119 0.000 1.274 42 Y CB -0.415 38.094 38.460 0.082 0.000 1.097 42 Y HN 0.105 nan 8.280 nan 0.000 0.523 43 H N 1.353 120.549 119.070 0.211 0.000 2.897 43 H HA 0.245 4.801 4.556 0.000 0.000 0.347 43 H C -0.420 175.024 175.328 0.193 0.000 1.068 43 H CA 0.405 56.551 56.048 0.163 0.000 1.426 43 H CB 0.500 30.312 29.762 0.084 0.000 1.410 43 H HN 0.104 nan 8.280 nan 0.000 0.597 44 Q N 4.767 124.347 119.800 -0.368 0.000 2.423 44 Q HA 0.394 4.734 4.340 -0.000 0.000 0.278 44 Q C -2.543 173.328 176.000 -0.215 0.000 1.097 44 Q CA -2.139 53.549 55.803 -0.191 0.000 0.809 44 Q CB 2.265 30.926 28.738 -0.127 0.000 1.391 44 Q HN 0.528 nan 8.270 nan 0.000 0.428 45 P HA 0.248 nan 4.420 nan 0.000 0.274 45 P C -1.372 175.782 177.300 -0.242 0.000 1.246 45 P CA -0.407 62.688 63.100 -0.008 0.000 0.795 45 P CB 0.685 32.429 31.700 0.073 0.000 1.006 46 A N 2.846 125.438 122.820 -0.381 0.000 2.690 46 A HA 0.360 4.680 4.320 -0.000 0.000 0.342 46 A C 0.629 178.096 177.584 -0.195 0.000 1.410 46 A CA -0.725 51.037 52.037 -0.458 0.000 0.958 46 A CB -0.976 17.616 19.000 -0.681 0.000 1.153 46 A HN 0.455 nan 8.150 nan 0.000 0.497 47 I N 2.358 122.846 120.570 -0.137 0.000 2.919 47 I HA -0.110 4.060 4.170 -0.000 0.000 0.303 47 I C 0.149 176.232 176.117 -0.056 0.000 1.221 47 I CA 0.814 62.070 61.300 -0.073 0.000 1.444 47 I CB 0.381 38.345 38.000 -0.061 0.000 1.331 47 I HN 0.455 nan 8.210 nan 0.000 0.572 48 L N 6.096 127.304 121.223 -0.026 0.000 2.360 48 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 48 L C -0.009 176.858 176.870 -0.005 0.000 1.057 48 L CA -0.841 53.991 54.840 -0.012 0.000 0.803 48 L CB 1.425 43.487 42.059 0.005 0.000 1.207 48 L HN 0.668 nan 8.230 nan 0.000 0.445 49 N N -0.795 117.903 118.700 -0.003 0.000 2.477 49 N HA 0.179 4.919 4.740 -0.000 0.000 0.284 49 N C 0.380 175.895 175.510 0.009 0.000 1.182 49 N CA -0.748 52.302 53.050 0.001 0.000 0.949 49 N CB 1.146 39.631 38.487 -0.004 0.000 1.204 49 N HN 0.396 nan 8.380 nan 0.000 0.526 50 S N -0.392 115.314 115.700 0.010 0.000 2.407 50 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 50 S C 1.626 176.234 174.600 0.012 0.000 1.036 50 S CA 1.642 59.850 58.200 0.013 0.000 1.013 50 S CB -0.524 62.683 63.200 0.012 0.000 0.820 50 S HN 0.754 nan 8.310 nan 0.000 0.476 51 S N 1.142 116.848 115.700 0.010 0.000 2.377 51 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 51 S C 2.041 176.649 174.600 0.013 0.000 1.030 51 S CA 0.962 59.168 58.200 0.010 0.000 0.970 51 S CB -0.392 62.812 63.200 0.007 0.000 0.830 51 S HN 0.515 nan 8.310 nan 0.000 0.473 52 A N 1.953 124.780 122.820 0.013 0.000 1.873 52 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 52 A C 2.238 179.836 177.584 0.022 0.000 1.186 52 A CA 1.328 53.374 52.037 0.016 0.000 0.616 52 A CB -0.970 18.038 19.000 0.013 0.000 0.823 52 A HN 0.565 nan 8.150 nan 0.000 0.442 53 L N -0.968 120.269 121.223 0.023 0.000 2.051 53 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 53 L C 2.901 179.788 176.870 0.028 0.000 1.076 53 L CA 1.902 56.760 54.840 0.029 0.000 0.758 53 L CB -0.531 41.545 42.059 0.029 0.000 0.890 53 L HN 0.406 nan 8.230 nan 0.000 0.433 54 R N -0.827 119.686 120.500 0.022 0.000 2.075 54 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 54 R C 2.349 178.663 176.300 0.023 0.000 1.126 54 R CA 1.092 57.204 56.100 0.020 0.000 0.963 54 R CB -0.267 30.042 30.300 0.015 0.000 0.858 54 R HN 0.409 nan 8.270 nan 0.000 0.435 55 Q N 0.475 120.289 119.800 0.023 0.000 2.119 55 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 55 Q C 1.997 178.016 176.000 0.032 0.000 0.972 55 Q CA 1.114 56.932 55.803 0.025 0.000 0.847 55 Q CB 0.190 28.942 28.738 0.023 0.000 0.903 55 Q HN 0.251 nan 8.270 nan 0.000 0.433 56 I N 0.674 121.266 120.570 0.036 0.000 2.113 56 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 56 I C 2.480 178.625 176.117 0.046 0.000 1.070 56 I CA 1.462 62.789 61.300 0.045 0.000 1.332 56 I CB -1.911 36.119 38.000 0.050 0.000 1.044 56 I HN 0.103 nan 8.210 nan 0.000 0.402 57 A N 0.128 122.974 122.820 0.042 0.000 1.940 57 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 57 A C 2.368 179.976 177.584 0.040 0.000 1.176 57 A CA 2.033 54.096 52.037 0.042 0.000 0.631 57 A CB -0.729 18.292 19.000 0.035 0.000 0.814 57 A HN 0.548 nan 8.150 nan 0.000 0.446 58 E N -1.169 119.052 120.200 0.035 0.000 2.230 58 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 58 E C 1.934 178.555 176.600 0.036 0.000 0.987 58 E CA 0.550 56.969 56.400 0.032 0.000 0.841 58 E CB -0.199 29.516 29.700 0.026 0.000 0.783 58 E HN 0.559 nan 8.360 nan 0.000 0.481 59 G N -0.020 108.803 108.800 0.039 0.000 2.511 59 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G C 0.844 175.773 174.900 0.048 0.000 1.133 59 G CA 0.518 45.643 45.100 0.042 0.000 0.792 59 G HN 0.178 nan 8.290 nan 0.000 0.539 60 T N 0.079 114.665 114.554 0.053 0.000 2.869 60 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 60 T C -0.182 174.555 174.700 0.061 0.000 0.987 60 T CA -0.165 61.971 62.100 0.060 0.000 1.109 60 T CB 1.076 69.984 68.868 0.067 0.000 0.932 60 T HN 0.054 nan 8.240 nan 0.000 0.518 61 S N 4.817 120.557 115.700 0.067 0.000 2.594 61 S HA 0.313 4.783 4.470 -0.000 0.000 0.322 61 S C 1.048 175.705 174.600 0.095 0.000 1.085 61 S CA -0.910 57.332 58.200 0.069 0.000 1.116 61 S CB 0.488 63.724 63.200 0.060 0.000 0.979 61 S HN 0.715 nan 8.310 nan 0.000 0.465 62 I N 5.612 126.244 120.570 0.103 0.000 2.286 62 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 62 I C 2.348 178.589 176.117 0.208 0.000 1.115 62 I CA 2.279 63.675 61.300 0.160 0.000 1.392 62 I CB -0.267 37.822 38.000 0.148 0.000 1.065 62 I HN 0.821 nan 8.210 nan 0.000 0.418 63 S N -0.886 114.889 115.700 0.125 0.000 2.470 63 S HA -0.013 4.456 4.470 -0.000 0.000 0.225 63 S C 1.812 176.506 174.600 0.157 0.000 1.006 63 S CA 0.225 58.501 58.200 0.127 0.000 0.934 63 S CB -0.382 62.828 63.200 0.017 0.000 0.778 63 S HN 0.402 nan 8.310 nan 0.000 0.517 64 E N 1.700 121.972 120.200 0.120 0.000 2.047 64 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 64 E C 1.960 178.635 176.600 0.125 0.000 0.987 64 E CA 1.166 57.629 56.400 0.105 0.000 0.799 64 E CB -0.577 29.168 29.700 0.075 0.000 0.752 64 E HN 0.604 nan 8.360 nan 0.000 0.449 65 M N -0.254 119.427 119.600 0.135 0.000 2.082 65 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 65 M C 2.187 178.563 176.300 0.128 0.000 1.069 65 M CA 1.687 57.056 55.300 0.115 0.000 1.102 65 M CB -0.302 32.366 32.600 0.114 0.000 1.336 65 M HN 0.224 nan 8.290 nan 0.000 0.404 66 W N 0.983 122.294 121.300 0.019 0.000 2.333 66 W HA -0.286 4.374 4.660 -0.000 0.000 0.316 66 W C 2.378 178.900 176.519 0.004 0.000 1.215 66 W CA 2.319 59.670 57.345 0.010 0.000 1.278 66 W CB -0.824 28.640 29.460 0.008 0.000 1.154 66 W HN 0.487 nan 8.180 nan 0.000 0.486 67 Q N -0.275 119.693 119.800 0.279 0.000 2.083 67 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 67 Q C 1.634 177.687 176.000 0.088 0.000 0.969 67 Q CA 1.523 57.428 55.803 0.169 0.000 0.838 67 Q CB -0.269 28.549 28.738 0.133 0.000 0.900 67 Q HN 0.118 nan 8.270 nan 0.000 0.436 68 N N -0.049 118.705 118.700 0.090 0.000 2.388 68 N HA -0.012 4.728 4.740 -0.000 0.000 0.176 68 N C 0.433 176.027 175.510 0.140 0.000 1.062 68 N CA 0.737 53.842 53.050 0.091 0.000 0.895 68 N CB 0.436 38.968 38.487 0.074 0.000 1.018 68 N HN 0.276 nan 8.380 nan 0.000 0.456 69 D N -0.150 120.307 120.400 0.094 0.000 2.597 69 D HA 0.056 4.696 4.640 -0.000 0.000 0.261 69 D C 1.791 178.113 176.300 0.038 0.000 1.023 69 D CA -0.017 54.067 54.000 0.140 0.000 0.927 69 D CB 0.364 41.202 40.800 0.063 0.000 1.168 69 D HN 0.014 nan 8.370 nan 0.000 0.491 70 L N 1.258 122.420 121.223 -0.102 0.000 2.071 70 L HA 0.050 4.390 4.340 -0.000 0.000 0.201 70 L C 2.195 178.907 176.870 -0.264 0.000 1.076 70 L CA 1.647 56.340 54.840 -0.245 0.000 0.755 70 L CB -0.639 41.127 42.059 -0.489 0.000 0.915 70 L HN -0.139 nan 8.230 nan 0.000 0.445 71 Q N -0.218 119.446 119.800 -0.226 0.000 2.152 71 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 71 Q C -0.581 175.302 176.000 -0.195 0.000 0.985 71 Q CA 2.268 57.969 55.803 -0.169 0.000 0.863 71 Q CB -1.069 27.640 28.738 -0.049 0.000 0.904 71 Q HN 0.476 nan 8.270 nan 0.000 0.422 72 P HA -0.104 nan 4.420 nan 0.000 0.226 72 P C 0.671 177.749 177.300 -0.370 0.000 1.153 72 P CA 0.994 63.875 63.100 -0.365 0.000 0.777 72 P CB 0.060 31.389 31.700 -0.617 0.000 0.794 73 L N -1.489 119.528 121.223 -0.343 0.000 2.492 73 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 73 L C 1.113 177.891 176.870 -0.153 0.000 1.132 73 L CA 0.170 54.884 54.840 -0.209 0.000 0.850 73 L CB -0.503 41.473 42.059 -0.138 0.000 0.966 73 L HN -0.066 nan 8.230 nan 0.000 0.454 74 L N 3.040 124.161 121.223 -0.170 0.000 2.511 74 L HA 0.192 4.532 4.340 -0.000 0.000 0.239 74 L C -0.067 176.730 176.870 -0.121 0.000 1.400 74 L CA 0.168 54.916 54.840 -0.153 0.000 1.226 74 L CB -0.853 41.112 42.059 -0.156 0.000 1.475 74 L HN 0.229 nan 8.230 nan 0.000 0.428 75 I N -3.498 117.010 120.570 -0.103 0.000 2.894 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.302 75 I C -0.285 175.807 176.117 -0.042 0.000 1.188 75 I CA -1.051 60.205 61.300 -0.073 0.000 1.014 75 I CB 1.971 39.931 38.000 -0.068 0.000 1.242 75 I HN -0.017 nan 8.210 nan 0.000 0.430 76 E N 3.797 123.992 120.200 -0.010 0.000 2.480 76 E HA 0.081 4.431 4.350 -0.000 0.000 0.258 76 E C -0.283 176.307 176.600 -0.016 0.000 0.984 76 E CA 0.050 56.487 56.400 0.062 0.000 0.930 76 E CB 0.515 30.283 29.700 0.113 0.000 0.936 76 E HN 0.708 nan 8.360 nan 0.000 0.466 77 R N 3.630 124.141 120.500 0.019 0.000 2.522 77 R HA 0.093 4.433 4.340 -0.000 0.000 0.373 77 R C -0.957 175.341 176.300 -0.003 0.000 1.062 77 R CA -0.620 55.455 56.100 -0.042 0.000 1.167 77 R CB -0.571 29.755 30.300 0.044 0.000 1.378 77 R HN 0.377 nan 8.270 nan 0.000 0.662 78 Y N -0.476 119.865 120.300 0.068 0.000 2.426 78 Y HA 0.514 5.063 4.550 -0.000 0.000 0.344 78 Y C -2.242 173.627 175.900 -0.051 0.000 1.256 78 Y CA -2.951 55.156 58.100 0.011 0.000 1.451 78 Y CB -0.257 38.190 38.460 -0.022 0.000 1.342 78 Y HN -0.042 nan 8.280 nan 0.000 0.600 79 P HA 0.073 nan 4.420 nan 0.000 0.264 79 P C 0.846 178.084 177.300 -0.102 0.000 1.193 79 P CA 2.170 65.231 63.100 -0.064 0.000 0.763 79 P CB 0.730 32.355 31.700 -0.125 0.000 0.810 80 G N 2.058 110.764 108.800 -0.157 0.000 2.304 80 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 80 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 80 G C 0.618 175.433 174.900 -0.141 0.000 1.014 80 G CA 0.456 45.478 45.100 -0.130 0.000 0.619 80 G HN 0.800 nan 8.290 nan 0.000 0.525 81 S N 1.322 116.849 115.700 -0.287 0.000 2.598 81 S HA 0.454 4.924 4.470 -0.000 0.000 0.256 81 S C -0.398 174.084 174.600 -0.197 0.000 1.350 81 S CA 0.067 58.014 58.200 -0.422 0.000 0.984 81 S CB 1.158 63.719 63.200 -1.064 0.000 0.930 81 S HN 0.159 nan 8.310 nan 0.000 0.577 82 P HA 0.082 nan 4.420 nan 0.000 0.216 82 P C 1.722 179.015 177.300 -0.011 0.000 1.153 82 P CA 1.559 64.627 63.100 -0.052 0.000 0.848 82 P CB -0.682 30.990 31.700 -0.047 0.000 0.787 83 G N -0.370 108.382 108.800 -0.080 0.000 2.432 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 83 G C 1.868 176.765 174.900 -0.005 0.000 1.135 83 G CA 1.057 46.128 45.100 -0.049 0.000 0.767 83 G HN 0.359 nan 8.290 nan 0.000 0.550 84 S N -0.650 115.036 115.700 -0.024 0.000 2.356 84 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 84 S C 2.113 176.798 174.600 0.142 0.000 1.032 84 S CA 1.473 59.719 58.200 0.076 0.000 1.005 84 S CB -0.481 62.724 63.200 0.008 0.000 0.867 84 S HN 0.502 nan 8.310 nan 0.000 0.449 85 Y N 1.967 122.267 120.300 -0.001 0.000 2.181 85 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 85 Y C 2.397 178.290 175.900 -0.011 0.000 1.146 85 Y CA 1.360 59.458 58.100 -0.004 0.000 1.164 85 Y CB -0.840 37.601 38.460 -0.031 0.000 0.982 85 Y HN 0.333 nan 8.280 nan 0.000 0.515 86 A N 0.292 123.140 122.820 0.046 0.000 1.933 86 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 86 A C 2.374 179.903 177.584 -0.092 0.000 1.175 86 A CA 1.744 53.760 52.037 -0.035 0.000 0.628 86 A CB -1.379 17.630 19.000 0.016 0.000 0.814 86 A HN 0.591 nan 8.150 nan 0.000 0.444 87 A N -0.396 122.399 122.820 -0.042 0.000 1.929 87 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 87 A C 2.218 179.692 177.584 -0.184 0.000 1.176 87 A CA 1.531 53.549 52.037 -0.032 0.000 0.628 87 A CB -0.428 18.649 19.000 0.128 0.000 0.816 87 A HN 0.545 nan 8.150 nan 0.000 0.444 88 R N -0.674 119.674 120.500 -0.254 0.000 2.092 88 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 88 R C 2.343 178.382 176.300 -0.435 0.000 1.119 88 R CA 1.579 57.398 56.100 -0.467 0.000 0.970 88 R CB -0.277 29.825 30.300 -0.330 0.000 0.864 88 R HN 0.621 nan 8.270 nan 0.000 0.440 89 Q N -0.589 118.952 119.800 -0.431 0.000 2.046 89 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 89 Q C 2.062 177.914 176.000 -0.247 0.000 0.975 89 Q CA 1.639 57.217 55.803 -0.376 0.000 0.836 89 Q CB -0.266 28.235 28.738 -0.396 0.000 0.896 89 Q HN 0.580 nan 8.270 nan 0.000 0.428 90 H N 0.509 119.414 119.070 -0.276 0.000 2.319 90 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 90 H C 2.058 177.209 175.328 -0.295 0.000 1.092 90 H CA 1.618 57.525 56.048 -0.235 0.000 1.302 90 H CB -0.095 29.553 29.762 -0.191 0.000 1.373 90 H HN 0.219 nan 8.280 nan 0.000 0.497 91 I N 0.417 120.709 120.570 -0.463 0.000 2.226 91 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 91 I C 2.820 178.581 176.117 -0.593 0.000 1.100 91 I CA 1.240 62.143 61.300 -0.661 0.000 1.374 91 I CB -0.158 37.277 38.000 -0.941 0.000 1.057 91 I HN 0.313 nan 8.210 nan 0.000 0.413 92 M N -0.555 118.758 119.600 -0.479 0.000 2.156 92 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 92 M C 2.317 178.445 176.300 -0.288 0.000 1.067 92 M CA 1.684 56.769 55.300 -0.358 0.000 1.131 92 M CB -0.319 32.110 32.600 -0.286 0.000 1.368 92 M HN 0.193 nan 8.290 nan 0.000 0.416 93 Q N -0.267 119.364 119.800 -0.283 0.000 2.084 93 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 93 Q C 2.160 178.017 176.000 -0.238 0.000 0.978 93 Q CA 1.015 56.688 55.803 -0.217 0.000 0.844 93 Q CB -0.039 28.591 28.738 -0.179 0.000 0.898 93 Q HN 0.341 nan 8.270 nan 0.000 0.426 94 R N 0.270 120.554 120.500 -0.359 0.000 2.115 94 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 94 R C 2.052 178.197 176.300 -0.259 0.000 1.111 94 R CA 0.971 56.874 56.100 -0.327 0.000 0.976 94 R CB -0.368 29.652 30.300 -0.467 0.000 0.870 94 R HN 0.362 nan 8.270 nan 0.000 0.445 95 I N 0.387 120.773 120.570 -0.308 0.000 2.277 95 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 95 I C 2.630 178.650 176.117 -0.161 0.000 1.094 95 I CA 0.909 62.013 61.300 -0.326 0.000 1.393 95 I CB -0.252 37.474 38.000 -0.457 0.000 1.078 95 I HN 0.103 nan 8.210 nan 0.000 0.417 96 Q N 1.478 121.205 119.800 -0.122 0.000 2.248 96 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 96 Q C 2.189 178.186 176.000 -0.006 0.000 0.984 96 Q CA 1.587 57.368 55.803 -0.036 0.000 0.875 96 Q CB -0.084 28.620 28.738 -0.056 0.000 0.910 96 Q HN 0.478 nan 8.270 nan 0.000 0.433 97 R N -0.392 120.088 120.500 -0.032 0.000 2.236 97 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 97 R C 0.249 176.564 176.300 0.025 0.000 1.036 97 R CA 0.062 56.155 56.100 -0.011 0.000 1.001 97 R CB -0.397 29.883 30.300 -0.033 0.000 0.896 97 R HN 0.162 nan 8.270 nan 0.000 0.464 98 L N 1.665 122.922 121.223 0.056 0.000 2.472 98 L HA 0.067 4.407 4.340 -0.000 0.000 0.260 98 L C 1.542 178.491 176.870 0.130 0.000 1.209 98 L CA -0.282 54.627 54.840 0.115 0.000 0.817 98 L CB 0.561 42.743 42.059 0.204 0.000 1.106 98 L HN 0.125 nan 8.230 nan 0.000 0.479 99 Q N 1.120 120.986 119.800 0.110 0.000 2.123 99 Q HA 0.041 4.381 4.340 -0.000 0.000 0.199 99 Q C 0.685 176.718 176.000 0.056 0.000 0.966 99 Q CA 0.747 56.592 55.803 0.070 0.000 0.845 99 Q CB -0.031 28.735 28.738 0.046 0.000 0.907 99 Q HN 0.778 nan 8.270 nan 0.000 0.439 100 A N 1.745 124.607 122.820 0.071 0.000 2.466 100 A HA 0.011 4.331 4.320 -0.000 0.000 0.238 100 A C -0.422 177.092 177.584 -0.117 0.000 1.074 100 A CA -0.180 51.803 52.037 -0.090 0.000 0.774 100 A CB 0.234 19.091 19.000 -0.239 0.000 1.015 100 A HN 0.064 nan 8.150 nan 0.000 0.498 101 D N 1.510 121.785 120.400 -0.209 0.000 2.563 101 D HA 0.211 4.851 4.640 -0.000 0.000 0.222 101 D C -1.060 175.180 176.300 -0.101 0.000 1.145 101 D CA 0.383 54.324 54.000 -0.098 0.000 1.001 101 D CB -0.048 40.712 40.800 -0.068 0.000 1.049 101 D HN 0.486 nan 8.370 nan 0.000 0.515 102 W N 1.145 122.447 121.300 0.003 0.000 2.311 102 W HA 0.260 4.919 4.660 -0.000 0.000 0.310 102 W C 0.194 176.712 176.519 -0.002 0.000 1.274 102 W CA -0.697 56.650 57.345 0.003 0.000 1.215 102 W CB 0.951 30.409 29.460 -0.002 0.000 1.227 102 W HN -0.053 nan 8.180 nan 0.000 0.523 103 V N 6.338 126.395 119.914 0.239 0.000 2.364 103 V HA 0.261 4.380 4.120 -0.000 0.000 0.272 103 V C 0.132 176.312 176.094 0.142 0.000 1.036 103 V CA -0.890 61.497 62.300 0.145 0.000 0.880 103 V CB 0.352 32.228 31.823 0.088 0.000 0.991 103 V HN 0.338 nan 8.190 nan 0.000 0.460 104 L N 5.620 126.899 121.223 0.094 0.000 2.292 104 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 104 L C 0.200 177.095 176.870 0.041 0.000 1.065 104 L CA -0.083 54.787 54.840 0.049 0.000 0.806 104 L CB 0.982 43.041 42.059 -0.000 0.000 1.175 104 L HN 0.666 nan 8.230 nan 0.000 0.431 105 E N 4.126 124.351 120.200 0.042 0.000 2.293 105 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 105 E C -1.307 175.328 176.600 0.060 0.000 0.879 105 E CA -0.918 55.514 56.400 0.053 0.000 0.756 105 E CB 2.932 32.671 29.700 0.064 0.000 1.208 105 E HN 0.253 nan 8.360 nan 0.000 0.428 106 I N 1.906 122.520 120.570 0.073 0.000 2.354 106 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 106 I C -0.212 176.002 176.117 0.162 0.000 0.989 106 I CA -0.880 60.482 61.300 0.103 0.000 1.188 106 I CB 0.909 38.956 38.000 0.079 0.000 1.342 106 I HN 0.552 nan 8.210 nan 0.000 0.457 107 D N 5.365 125.904 120.400 0.232 0.000 2.479 107 D HA 0.224 4.864 4.640 -0.000 0.000 0.218 107 D C -0.523 176.024 176.300 0.412 0.000 1.131 107 D CA -0.029 54.162 54.000 0.319 0.000 0.916 107 D CB 0.577 41.598 40.800 0.367 0.000 1.022 107 D HN 0.405 nan 8.370 nan 0.000 0.515 108 T N 4.076 118.817 114.554 0.311 0.000 2.837 108 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 108 T C -0.359 174.508 174.700 0.278 0.000 0.984 108 T CA -0.430 61.805 62.100 0.226 0.000 1.049 108 T CB 0.370 69.311 68.868 0.121 0.000 0.947 108 T HN 0.353 nan 8.240 nan 0.000 0.472 109 F N 1.037 120.998 119.950 0.018 0.000 2.741 109 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 109 F C -2.371 173.481 175.800 0.087 0.000 1.153 109 F CA -1.785 56.189 58.000 -0.042 0.000 0.931 109 F CB 0.585 39.319 39.000 -0.444 0.000 1.335 109 F HN 0.178 nan 8.300 nan 0.000 0.460 110 L N 2.125 123.488 121.223 0.233 0.000 2.307 110 L HA 0.754 5.094 4.340 -0.000 0.000 0.284 110 L C -0.122 176.986 176.870 0.397 0.000 1.023 110 L CA -0.267 54.750 54.840 0.295 0.000 0.810 110 L CB 1.144 43.448 42.059 0.409 0.000 1.231 110 L HN 0.885 nan 8.230 nan 0.000 0.423 111 S N 2.117 117.907 115.700 0.150 0.000 2.549 111 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 111 S C -0.838 173.340 174.600 -0.702 0.000 1.109 111 S CA -0.650 57.443 58.200 -0.178 0.000 0.905 111 S CB 1.539 64.838 63.200 0.165 0.000 1.081 111 S HN 0.526 nan 8.310 nan 0.000 0.477 112 Q N 2.387 121.588 119.800 -0.998 0.000 2.271 112 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 112 Q C 0.254 176.107 176.000 -0.244 0.000 1.051 112 Q CA 0.481 55.897 55.803 -0.646 0.000 0.901 112 Q CB 0.407 28.923 28.738 -0.371 0.000 1.174 112 Q HN 0.789 nan 8.270 nan 0.000 0.385 113 T N 1.043 115.464 114.554 -0.223 0.000 2.938 113 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 113 T C -1.842 172.772 174.700 -0.144 0.000 1.028 113 T CA -1.990 59.961 62.100 -0.247 0.000 1.005 113 T CB 1.176 69.654 68.868 -0.650 0.000 1.157 113 T HN 0.409 nan 8.240 nan 0.000 0.550 114 P HA -0.002 nan 4.420 nan 0.000 0.223 114 P C -0.104 177.091 177.300 -0.175 0.000 1.144 114 P CA 0.965 63.937 63.100 -0.212 0.000 0.783 114 P CB -0.181 31.301 31.700 -0.364 0.000 0.771 115 Y N -0.427 119.895 120.300 0.038 0.000 2.774 115 Y HA 0.519 5.069 4.550 -0.000 0.000 0.305 115 Y C 1.515 177.427 175.900 0.020 0.000 1.067 115 Y CA -0.310 57.815 58.100 0.042 0.000 1.304 115 Y CB -0.211 38.300 38.460 0.085 0.000 1.209 115 Y HN -0.047 nan 8.280 nan 0.000 0.543 116 G N -0.623 108.254 108.800 0.128 0.000 2.757 116 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.638 116 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.638 116 G C -1.017 173.935 174.900 0.087 0.000 1.344 116 G CA -1.219 43.951 45.100 0.116 0.000 0.855 116 G HN 0.122 nan 8.290 nan 0.000 0.537 117 Y N 1.585 121.893 120.300 0.014 0.000 2.442 117 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 117 Y C 1.500 177.383 175.900 -0.028 0.000 1.129 117 Y CA 0.509 58.615 58.100 0.010 0.000 1.365 117 Y CB 0.570 39.042 38.460 0.020 0.000 1.233 117 Y HN 0.549 nan 8.280 nan 0.000 0.529 118 R N 1.778 122.283 120.500 0.009 0.000 2.867 118 R HA 0.361 4.701 4.340 -0.000 0.000 0.268 118 R C -1.068 175.086 176.300 -0.244 0.000 1.014 118 R CA -1.092 54.910 56.100 -0.164 0.000 0.946 118 R CB 2.061 32.117 30.300 -0.407 0.000 1.208 118 R HN 0.523 nan 8.270 nan 0.000 0.477 119 S N 0.992 116.476 115.700 -0.361 0.000 2.480 119 S HA 0.646 5.116 4.470 -0.000 0.000 0.286 119 S C -1.090 173.128 174.600 -0.638 0.000 1.180 119 S CA -0.371 57.616 58.200 -0.355 0.000 1.075 119 S CB 0.128 63.217 63.200 -0.185 0.000 0.996 119 S HN 0.309 nan 8.310 nan 0.000 0.487 120 F N 1.913 121.522 119.950 -0.567 0.000 2.563 120 F HA 0.540 5.066 4.527 -0.000 0.000 0.316 120 F C 0.398 175.946 175.800 -0.420 0.000 1.076 120 F CA -0.740 56.928 58.000 -0.554 0.000 0.921 120 F CB 2.455 40.930 39.000 -0.876 0.000 1.209 120 F HN 0.361 nan 8.300 nan 0.000 0.462 121 S N 2.191 117.982 115.700 0.152 0.000 2.721 121 S HA 0.304 4.774 4.470 -0.000 0.000 0.264 121 S C -1.015 173.849 174.600 0.440 0.000 1.161 121 S CA -0.875 57.480 58.200 0.259 0.000 1.113 121 S CB 0.461 63.783 63.200 0.203 0.000 1.079 121 S HN 0.443 nan 8.310 nan 0.000 0.479 122 N N 2.431 121.419 118.700 0.479 0.000 2.530 122 N HA 0.376 5.115 4.740 -0.000 0.000 0.273 122 N C -0.498 175.188 175.510 0.292 0.000 1.173 122 N CA 0.026 53.359 53.050 0.473 0.000 0.967 122 N CB 0.814 39.580 38.487 0.466 0.000 1.109 122 N HN 0.507 nan 8.380 nan 0.000 0.453 123 I N 2.747 123.450 120.570 0.221 0.000 2.354 123 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 123 I C -0.156 176.029 176.117 0.113 0.000 0.989 123 I CA -0.588 60.758 61.300 0.076 0.000 1.188 123 I CB 0.888 38.809 38.000 -0.132 0.000 1.342 123 I HN 0.221 nan 8.210 nan 0.000 0.457 124 I N 4.912 125.524 120.570 0.069 0.000 2.474 124 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 124 I C -0.032 176.119 176.117 0.056 0.000 1.005 124 I CA -0.143 61.182 61.300 0.043 0.000 1.113 124 I CB 2.054 40.070 38.000 0.026 0.000 1.289 124 I HN 0.403 nan 8.210 nan 0.000 0.436 125 S N 3.243 118.986 115.700 0.072 0.000 2.756 125 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 125 S C -0.895 173.902 174.600 0.328 0.000 1.135 125 S CA -0.343 57.944 58.200 0.145 0.000 1.066 125 S CB 0.716 63.898 63.200 -0.029 0.000 1.008 125 S HN 0.621 nan 8.310 nan 0.000 0.482 126 T N 5.386 120.155 114.554 0.358 0.000 2.848 126 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 126 T C -0.534 174.247 174.700 0.135 0.000 0.995 126 T CA -0.534 61.695 62.100 0.215 0.000 0.970 126 T CB 0.941 69.800 68.868 -0.014 0.000 0.976 126 T HN 0.492 nan 8.240 nan 0.000 0.441 127 L N 3.122 124.292 121.223 -0.089 0.000 2.350 127 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 127 L C 0.216 177.089 176.870 0.004 0.000 1.099 127 L CA -0.832 53.856 54.840 -0.253 0.000 0.808 127 L CB 0.166 41.897 42.059 -0.547 0.000 1.149 127 L HN 0.788 nan 8.230 nan 0.000 0.442 128 N N 1.760 120.450 118.700 -0.017 0.000 2.642 128 N HA -0.162 4.578 4.740 -0.000 0.000 0.269 128 N C -2.132 173.514 175.510 0.227 0.000 1.073 128 N CA 0.244 53.322 53.050 0.047 0.000 0.748 128 N CB -0.703 37.764 38.487 -0.034 0.000 0.894 128 N HN 0.533 nan 8.380 nan 0.000 0.548 129 P HA -0.164 nan 4.420 nan 0.000 0.222 129 P C 0.941 178.383 177.300 0.237 0.000 1.147 129 P CA 1.135 64.319 63.100 0.140 0.000 0.790 129 P CB 0.290 32.029 31.700 0.065 0.000 0.780 130 T N -0.647 113.994 114.554 0.146 0.000 3.129 130 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 130 T C 0.878 175.588 174.700 0.017 0.000 1.117 130 T CA -0.078 62.060 62.100 0.063 0.000 1.034 130 T CB -0.480 68.382 68.868 -0.010 0.000 0.968 130 T HN 0.064 nan 8.240 nan 0.000 0.526 131 A N 1.779 124.646 122.820 0.078 0.000 2.476 131 A HA 0.198 4.518 4.320 -0.000 0.000 0.275 131 A C 1.441 178.985 177.584 -0.066 0.000 1.133 131 A CA -0.088 51.880 52.037 -0.115 0.000 0.797 131 A CB 0.124 18.930 19.000 -0.324 0.000 1.081 131 A HN 0.396 nan 8.150 nan 0.000 0.510 132 K N 1.491 121.725 120.400 -0.277 0.000 2.117 132 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 132 K C 0.410 176.917 176.600 -0.155 0.000 1.053 132 K CA 1.709 57.684 56.287 -0.519 0.000 0.935 132 K CB -0.135 31.733 32.500 -1.054 0.000 0.719 132 K HN 0.751 nan 8.250 nan 0.000 0.460 133 R N 0.211 120.625 120.500 -0.143 0.000 2.637 133 R HA 0.340 4.679 4.340 -0.000 0.000 0.291 133 R C -1.027 175.125 176.300 -0.247 0.000 0.963 133 R CA -0.577 55.526 56.100 0.005 0.000 0.901 133 R CB 1.626 31.949 30.300 0.037 0.000 1.160 133 R HN 0.138 nan 8.270 nan 0.000 0.457 134 H N 0.854 119.934 119.070 0.016 0.000 2.667 134 H HA 0.239 4.795 4.556 -0.000 0.000 0.353 134 H C -1.062 174.212 175.328 -0.091 0.000 1.072 134 H CA -0.883 55.142 56.048 -0.037 0.000 1.214 134 H CB 1.569 31.305 29.762 -0.043 0.000 1.600 134 H HN 0.260 nan 8.280 nan 0.000 0.527 135 L N 3.288 124.476 121.223 -0.058 0.000 2.410 135 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 135 L C -0.914 175.886 176.870 -0.117 0.000 1.152 135 L CA 0.017 54.712 54.840 -0.241 0.000 0.855 135 L CB 0.294 42.081 42.059 -0.454 0.000 1.129 135 L HN 0.478 nan 8.230 nan 0.000 0.463 136 V N 6.685 126.503 119.914 -0.160 0.000 2.378 136 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 136 V C -0.270 175.721 176.094 -0.172 0.000 1.016 136 V CA -0.663 61.551 62.300 -0.143 0.000 0.840 136 V CB 1.317 33.040 31.823 -0.167 0.000 0.994 136 V HN 0.505 nan 8.190 nan 0.000 0.431 137 L N 4.534 125.659 121.223 -0.164 0.000 2.307 137 L HA 0.898 5.237 4.340 -0.000 0.000 0.282 137 L C 0.335 177.041 176.870 -0.274 0.000 1.051 137 L CA 0.162 54.888 54.840 -0.189 0.000 0.804 137 L CB 1.405 43.366 42.059 -0.165 0.000 1.197 137 L HN 0.837 nan 8.230 nan 0.000 0.431 138 A N 2.039 124.724 122.820 -0.225 0.000 2.587 138 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 138 A C -0.843 176.689 177.584 -0.086 0.000 1.087 138 A CA -0.250 51.641 52.037 -0.243 0.000 0.692 138 A CB 1.598 20.521 19.000 -0.128 0.000 1.291 138 A HN 1.018 nan 8.150 nan 0.000 0.407 139 C N -0.521 118.759 119.300 -0.034 0.000 3.284 139 C HA 0.882 5.342 4.460 -0.000 0.000 0.348 139 C C -0.870 174.347 174.990 0.378 0.000 1.448 139 C CA -0.569 58.546 59.018 0.162 0.000 1.223 139 C CB 0.520 28.277 27.740 0.029 0.000 1.588 139 C HN 1.696 nan 8.230 nan 0.000 0.451 140 H N -0.716 118.579 119.070 0.374 0.000 2.492 140 H HA 0.674 5.230 4.556 -0.000 0.000 0.345 140 H C -0.151 175.422 175.328 0.409 0.000 1.136 140 H CA -0.228 56.085 56.048 0.441 0.000 1.202 140 H CB 0.925 30.921 29.762 0.389 0.000 1.524 140 H HN 0.910 nan 8.280 nan 0.000 0.506 141 Y N 0.728 121.233 120.300 0.341 0.000 2.444 141 Y HA 0.185 4.735 4.550 -0.000 0.000 0.249 141 Y C -0.232 175.804 175.900 0.227 0.000 1.134 141 Y CA -0.749 57.470 58.100 0.199 0.000 1.261 141 Y CB -0.006 38.562 38.460 0.180 0.000 1.143 141 Y HN 0.666 nan 8.280 nan 0.000 0.523 142 D N 2.070 122.423 120.400 -0.078 0.000 2.357 142 D HA 0.184 4.824 4.640 -0.000 0.000 0.242 142 D C -0.098 176.389 176.300 0.312 0.000 1.153 142 D CA 0.215 54.245 54.000 0.051 0.000 0.918 142 D CB 1.718 42.589 40.800 0.119 0.000 1.181 142 D HN 0.325 nan 8.370 nan 0.000 0.435 143 S N -0.253 115.624 115.700 0.296 0.000 2.578 143 S HA 0.377 4.847 4.470 -0.000 0.000 0.301 143 S C -0.113 174.740 174.600 0.422 0.000 1.091 143 S CA -1.148 57.306 58.200 0.424 0.000 1.032 143 S CB 1.951 65.367 63.200 0.360 0.000 1.064 143 S HN 0.567 nan 8.310 nan 0.000 0.508 144 K N 1.125 121.785 120.400 0.432 0.000 2.412 144 K HA 0.077 4.397 4.320 -0.000 0.000 0.281 144 K C -0.866 175.709 176.600 -0.040 0.000 1.027 144 K CA -0.389 55.902 56.287 0.008 0.000 0.989 144 K CB 0.138 32.340 32.500 -0.496 0.000 0.935 144 K HN 0.719 nan 8.250 nan 0.000 0.475 145 Y N 4.850 124.958 120.300 -0.319 0.000 2.465 145 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 145 Y C -1.270 174.290 175.900 -0.568 0.000 1.102 145 Y CA 0.116 57.974 58.100 -0.405 0.000 1.358 145 Y CB 0.284 38.305 38.460 -0.733 0.000 1.213 145 Y HN 0.411 nan 8.280 nan 0.000 0.525 146 F N 3.578 122.978 119.950 -0.918 0.000 2.563 146 F HA 0.398 4.925 4.527 -0.000 0.000 0.316 146 F C 0.184 175.450 175.800 -0.891 0.000 1.076 146 F CA -0.877 56.691 58.000 -0.719 0.000 0.921 146 F CB 1.798 40.619 39.000 -0.298 0.000 1.209 146 F HN 0.542 nan 8.300 nan 0.000 0.462 147 S N -0.182 115.342 115.700 -0.293 0.000 2.600 147 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 147 S C -0.221 174.421 174.600 0.071 0.000 1.325 147 S CA -0.620 57.478 58.200 -0.170 0.000 1.002 147 S CB 0.205 63.339 63.200 -0.110 0.000 0.921 147 S HN 0.738 nan 8.310 nan 0.000 0.554 148 H N 0.202 119.167 119.070 -0.175 0.000 2.768 148 H HA 0.152 4.708 4.556 -0.000 0.000 0.219 148 H C -0.825 174.454 175.328 -0.080 0.000 1.898 148 H CA -0.679 55.328 56.048 -0.069 0.000 1.313 148 H CB -0.231 29.509 29.762 -0.037 0.000 1.701 148 H HN 0.533 nan 8.280 nan 0.000 0.534 149 W N 1.720 123.073 121.300 0.088 0.000 2.257 149 W HA -0.093 4.566 4.660 -0.000 0.000 0.337 149 W C 0.967 177.502 176.519 0.026 0.000 1.321 149 W CA 0.074 57.443 57.345 0.040 0.000 1.267 149 W CB 0.225 29.688 29.460 0.005 0.000 1.187 149 W HN 0.530 nan 8.180 nan 0.000 0.565 150 N N 2.397 121.261 118.700 0.273 0.000 2.693 150 N HA -0.353 4.387 4.740 -0.000 0.000 0.249 150 N C 0.336 175.905 175.510 0.099 0.000 1.119 150 N CA 1.758 54.906 53.050 0.164 0.000 0.717 150 N CB -1.598 36.983 38.487 0.158 0.000 1.071 150 N HN 0.745 nan 8.380 nan 0.000 0.555 151 N N -1.062 117.687 118.700 0.082 0.000 2.776 151 N HA -0.214 4.525 4.740 -0.000 0.000 0.250 151 N C -0.707 174.826 175.510 0.039 0.000 1.112 151 N CA 1.557 54.643 53.050 0.060 0.000 0.733 151 N CB -0.520 37.992 38.487 0.042 0.000 1.097 151 N HN 0.565 nan 8.380 nan 0.000 0.558 152 R N -0.978 119.547 120.500 0.042 0.000 2.892 152 R HA 0.794 5.134 4.340 -0.000 0.000 0.265 152 R C -0.930 175.319 176.300 -0.085 0.000 1.025 152 R CA -0.905 55.190 56.100 -0.010 0.000 0.982 152 R CB 2.059 32.373 30.300 0.022 0.000 1.185 152 R HN -0.038 nan 8.270 nan 0.000 0.484 153 V N 2.019 121.853 119.914 -0.132 0.000 2.656 153 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 153 V C -1.081 175.006 176.094 -0.011 0.000 1.051 153 V CA -0.754 61.422 62.300 -0.207 0.000 0.893 153 V CB 1.824 33.464 31.823 -0.305 0.000 0.999 153 V HN 0.564 nan 8.190 nan 0.000 0.426 154 F N 5.902 125.820 119.950 -0.053 0.000 2.445 154 F HA 0.415 4.942 4.527 -0.000 0.000 0.359 154 F C 0.887 176.708 175.800 0.035 0.000 1.101 154 F CA -0.017 57.984 58.000 0.002 0.000 1.177 154 F CB 1.433 40.531 39.000 0.164 0.000 1.110 154 F HN 0.316 nan 8.300 nan 0.000 0.522 155 V N 3.259 122.816 119.914 -0.595 0.000 3.528 155 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 155 V C 1.011 176.718 176.094 -0.645 0.000 1.404 155 V CA 0.129 62.164 62.300 -0.443 0.000 1.065 155 V CB -0.406 31.263 31.823 -0.258 0.000 0.904 155 V HN 1.295 nan 8.190 nan 0.000 0.435 156 G N 1.205 109.145 108.800 -1.432 0.000 2.372 156 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.290 156 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.290 156 G C 0.933 175.639 174.900 -0.324 0.000 0.965 156 G CA 0.770 45.358 45.100 -0.854 0.000 1.263 156 G HN 1.332 nan 8.290 nan 0.000 0.498 157 A N 0.701 123.349 122.820 -0.287 0.000 1.841 157 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 157 A C 2.713 180.235 177.584 -0.104 0.000 1.195 157 A CA 2.698 54.628 52.037 -0.179 0.000 0.611 157 A CB -0.830 18.078 19.000 -0.152 0.000 0.835 157 A HN 1.696 nan 8.150 nan 0.000 0.443 158 T N -3.141 111.391 114.554 -0.036 0.000 3.035 158 T HA -0.033 4.316 4.350 -0.000 0.000 0.268 158 T C 0.384 175.117 174.700 0.054 0.000 1.109 158 T CA 1.344 63.452 62.100 0.014 0.000 1.119 158 T CB -0.114 68.787 68.868 0.055 0.000 0.900 158 T HN 0.263 nan 8.240 nan 0.000 0.503 159 D N 0.696 121.144 120.400 0.080 0.000 2.441 159 D HA 0.370 5.010 4.640 -0.000 0.000 0.287 159 D C -0.776 175.613 176.300 0.148 0.000 1.198 159 D CA -0.464 53.664 54.000 0.213 0.000 0.894 159 D CB 0.481 41.531 40.800 0.418 0.000 1.070 159 D HN 0.105 nan 8.370 nan 0.000 0.499 160 S N 0.782 116.404 115.700 -0.129 0.000 2.558 160 S HA 0.356 4.826 4.470 -0.000 0.000 0.238 160 S C 1.305 175.852 174.600 -0.088 0.000 1.183 160 S CA -0.141 57.973 58.200 -0.144 0.000 1.185 160 S CB 1.007 64.019 63.200 -0.313 0.000 1.003 160 S HN 0.466 nan 8.310 nan 0.000 0.478 161 A N 0.773 123.544 122.820 -0.081 0.000 1.933 161 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 161 A C 2.023 179.555 177.584 -0.085 0.000 1.175 161 A CA 1.497 53.486 52.037 -0.080 0.000 0.628 161 A CB -0.537 18.385 19.000 -0.131 0.000 0.814 161 A HN 0.440 nan 8.150 nan 0.000 0.444 162 V N 0.450 120.302 119.914 -0.103 0.000 2.270 162 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 162 V C -0.141 175.926 176.094 -0.045 0.000 1.043 162 V CA 2.432 64.666 62.300 -0.109 0.000 1.014 162 V CB -1.396 30.361 31.823 -0.110 0.000 0.645 162 V HN 0.345 nan 8.190 nan 0.000 0.447 163 P HA -0.164 nan 4.420 nan 0.000 0.216 163 P C 1.833 179.146 177.300 0.021 0.000 1.154 163 P CA 1.827 64.928 63.100 0.002 0.000 0.865 163 P CB -0.239 31.469 31.700 0.014 0.000 0.789 164 C N -0.592 118.749 119.300 0.069 0.000 2.413 164 C HA -0.100 4.359 4.460 -0.000 0.000 0.277 164 C C 2.930 178.014 174.990 0.156 0.000 1.228 164 C CA 1.318 60.462 59.018 0.211 0.000 1.731 164 C CB -1.852 26.038 27.740 0.250 0.000 2.042 164 C HN 0.241 nan 8.230 nan 0.000 0.468 165 A N 0.119 122.970 122.820 0.052 0.000 1.940 165 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 165 A C 2.135 179.732 177.584 0.021 0.000 1.176 165 A CA 2.004 54.052 52.037 0.018 0.000 0.631 165 A CB -0.622 18.341 19.000 -0.061 0.000 0.814 165 A HN 0.642 nan 8.150 nan 0.000 0.446 166 M N -1.489 118.118 119.600 0.012 0.000 2.149 166 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 166 M C 2.370 178.676 176.300 0.011 0.000 1.064 166 M CA 1.869 57.177 55.300 0.014 0.000 1.102 166 M CB -0.418 32.184 32.600 0.004 0.000 1.369 166 M HN 0.438 nan 8.290 nan 0.000 0.408 167 M N -0.339 119.264 119.600 0.005 0.000 2.200 167 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 167 M C 1.989 178.296 176.300 0.012 0.000 1.066 167 M CA 1.364 56.647 55.300 -0.029 0.000 1.127 167 M CB -0.192 32.321 32.600 -0.145 0.000 1.379 167 M HN 0.261 nan 8.290 nan 0.000 0.420 168 L N -0.644 120.610 121.223 0.052 0.000 2.072 168 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 168 L C 2.460 179.326 176.870 -0.008 0.000 1.079 168 L CA 0.990 55.826 54.840 -0.006 0.000 0.752 168 L CB -0.675 41.364 42.059 -0.033 0.000 0.906 168 L HN 0.245 nan 8.230 nan 0.000 0.436 169 E N 1.145 121.356 120.200 0.018 0.000 2.110 169 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 169 E C 2.137 178.764 176.600 0.045 0.000 0.988 169 E CA 1.287 57.708 56.400 0.034 0.000 0.804 169 E CB -0.361 29.367 29.700 0.048 0.000 0.745 169 E HN 0.362 nan 8.360 nan 0.000 0.458 170 L N -0.037 121.212 121.223 0.043 0.000 2.012 170 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 170 L C 2.375 179.300 176.870 0.091 0.000 1.073 170 L CA 2.077 56.954 54.840 0.062 0.000 0.748 170 L CB -0.614 41.476 42.059 0.051 0.000 0.891 170 L HN 0.280 nan 8.230 nan 0.000 0.431 171 A N -0.428 122.436 122.820 0.073 0.000 1.940 171 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 171 A C 2.445 180.109 177.584 0.133 0.000 1.176 171 A CA 1.870 53.985 52.037 0.130 0.000 0.631 171 A CB -0.651 18.298 19.000 -0.085 0.000 0.814 171 A HN 0.533 nan 8.150 nan 0.000 0.446 172 R N -0.518 120.022 120.500 0.067 0.000 2.070 172 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 172 R C 2.436 178.782 176.300 0.078 0.000 1.147 172 R CA 1.416 57.554 56.100 0.063 0.000 0.924 172 R CB -0.604 29.717 30.300 0.036 0.000 0.827 172 R HN 0.390 nan 8.270 nan 0.000 0.431 173 A N 1.238 124.101 122.820 0.070 0.000 1.958 173 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 173 A C 2.111 179.741 177.584 0.076 0.000 1.178 173 A CA 1.486 53.564 52.037 0.069 0.000 0.642 173 A CB -0.520 18.520 19.000 0.066 0.000 0.816 173 A HN 0.418 nan 8.150 nan 0.000 0.453 174 L N -0.906 120.374 121.223 0.096 0.000 2.592 174 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 174 L C 1.781 178.713 176.870 0.103 0.000 1.127 174 L CA 0.568 55.468 54.840 0.099 0.000 0.884 174 L CB -0.318 41.810 42.059 0.115 0.000 1.065 174 L HN 0.346 nan 8.230 nan 0.000 0.457 175 D N 1.398 121.868 120.400 0.116 0.000 2.133 175 D HA -0.269 4.371 4.640 -0.000 0.000 0.195 175 D C 2.112 178.454 176.300 0.071 0.000 0.997 175 D CA 1.486 55.561 54.000 0.124 0.000 0.840 175 D CB 0.271 41.147 40.800 0.126 0.000 0.947 175 D HN 0.136 nan 8.370 nan 0.000 0.452 176 K N 0.083 120.516 120.400 0.056 0.000 2.057 176 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 176 K C 1.921 178.537 176.600 0.025 0.000 1.049 176 K CA 1.239 57.548 56.287 0.036 0.000 0.931 176 K CB 0.125 32.645 32.500 0.033 0.000 0.714 176 K HN 0.064 nan 8.250 nan 0.000 0.440 177 K N 0.318 120.737 120.400 0.032 0.000 2.137 177 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 177 K C 2.104 178.709 176.600 0.007 0.000 1.052 177 K CA 0.819 57.120 56.287 0.023 0.000 0.961 177 K CB -0.045 32.476 32.500 0.035 0.000 0.741 177 K HN 0.156 nan 8.250 nan 0.000 0.452 178 L N 1.110 122.337 121.223 0.007 0.000 2.191 178 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 178 L C 2.200 179.014 176.870 -0.093 0.000 1.103 178 L CA 0.290 55.100 54.840 -0.050 0.000 0.769 178 L CB -0.511 41.512 42.059 -0.060 0.000 0.908 178 L HN 0.092 nan 8.230 nan 0.000 0.438 179 L N 0.202 121.391 121.223 -0.056 0.000 2.034 179 L HA -0.347 3.993 4.340 -0.000 0.000 0.217 179 L C 2.917 179.753 176.870 -0.057 0.000 1.077 179 L CA 2.245 57.052 54.840 -0.054 0.000 0.769 179 L CB -1.326 40.720 42.059 -0.021 0.000 0.890 179 L HN 0.396 nan 8.230 nan 0.000 0.435 180 S N -0.948 114.728 115.700 -0.041 0.000 2.407 180 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 180 S C 1.933 176.502 174.600 -0.052 0.000 1.036 180 S CA 1.342 59.521 58.200 -0.036 0.000 1.013 180 S CB -0.391 62.797 63.200 -0.020 0.000 0.820 180 S HN 0.488 nan 8.310 nan 0.000 0.476 181 L N 0.436 121.612 121.223 -0.079 0.000 2.633 181 L HA 0.147 4.486 4.340 -0.000 0.000 0.235 181 L C 0.558 177.372 176.870 -0.094 0.000 1.163 181 L CA 0.267 55.049 54.840 -0.097 0.000 0.859 181 L CB -0.402 41.575 42.059 -0.137 0.000 0.973 181 L HN 0.222 nan 8.230 nan 0.000 0.451 190 D N 1.648 121.992 120.400 -0.094 0.000 2.688 190 D HA 0.333 4.973 4.640 -0.000 0.000 0.228 190 D C -1.011 175.172 176.300 -0.196 0.000 1.116 190 D CA 0.061 53.971 54.000 -0.149 0.000 1.023 190 D CB -0.315 40.374 40.800 -0.186 0.000 1.100 190 D HN 0.300 nan 8.370 nan 0.000 0.487 191 L N 1.031 122.139 121.223 -0.191 0.000 2.410 191 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 191 L C -0.717 176.008 176.870 -0.240 0.000 0.983 191 L CA -0.207 54.497 54.840 -0.226 0.000 0.822 191 L CB 1.868 43.824 42.059 -0.173 0.000 1.285 191 L HN 0.034 nan 8.230 nan 0.000 0.409 192 S N 3.366 118.852 115.700 -0.356 0.000 3.331 192 S HA 0.805 5.275 4.470 -0.000 0.000 0.316 192 S C -1.871 172.695 174.600 -0.057 0.000 1.104 192 S CA -0.446 57.618 58.200 -0.228 0.000 0.977 192 S CB 0.853 63.900 63.200 -0.255 0.000 1.370 192 S HN 0.734 nan 8.310 nan 0.000 0.731 193 L N 2.072 123.341 121.223 0.077 0.000 2.410 193 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 193 L C -0.897 176.114 176.870 0.236 0.000 0.983 193 L CA -0.006 54.910 54.840 0.126 0.000 0.822 193 L CB 1.723 43.829 42.059 0.078 0.000 1.285 193 L HN 0.757 nan 8.230 nan 0.000 0.409 194 Q N 3.860 123.770 119.800 0.183 0.000 2.372 194 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 194 Q C -1.975 174.054 176.000 0.047 0.000 1.078 194 Q CA -0.706 55.177 55.803 0.132 0.000 0.806 194 Q CB 2.050 30.746 28.738 -0.069 0.000 1.332 194 Q HN 0.735 nan 8.270 nan 0.000 0.435 195 L N 4.446 125.677 121.223 0.014 0.000 2.329 195 L HA 0.617 4.956 4.340 -0.000 0.000 0.279 195 L C -0.667 176.028 176.870 -0.293 0.000 1.014 195 L CA -0.776 53.926 54.840 -0.229 0.000 0.814 195 L CB 1.675 43.558 42.059 -0.294 0.000 1.257 195 L HN 0.584 nan 8.230 nan 0.000 0.424 196 I N 2.616 122.884 120.570 -0.503 0.000 2.466 196 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 196 I C -1.130 174.593 176.117 -0.656 0.000 1.026 196 I CA -0.284 60.705 61.300 -0.518 0.000 1.078 196 I CB 1.929 39.506 38.000 -0.705 0.000 1.249 196 I HN 0.372 nan 8.210 nan 0.000 0.429 197 F N 5.881 125.679 119.950 -0.254 0.000 2.347 197 F HA 0.451 4.978 4.527 -0.000 0.000 0.366 197 F C -0.184 175.741 175.800 0.209 0.000 1.107 197 F CA -0.595 57.398 58.000 -0.012 0.000 1.058 197 F CB 0.691 39.679 39.000 -0.021 0.000 1.236 197 F HN 0.190 nan 8.300 nan 0.000 0.456 198 F N 1.655 121.906 119.950 0.502 0.000 2.412 198 F HA 0.225 4.752 4.527 -0.000 0.000 0.348 198 F C 0.703 176.764 175.800 0.435 0.000 1.102 198 F CA -0.403 57.865 58.000 0.446 0.000 1.196 198 F CB 0.490 39.699 39.000 0.348 0.000 1.144 198 F HN 0.359 nan 8.300 nan 0.000 0.541 199 D N 0.847 121.591 120.400 0.574 0.000 2.294 199 D HA 0.344 4.984 4.640 -0.000 0.000 0.250 199 D C 0.744 177.287 176.300 0.405 0.000 1.058 199 D CA 0.316 54.477 54.000 0.268 0.000 0.950 199 D CB 1.405 42.406 40.800 0.335 0.000 1.158 199 D HN 0.767 nan 8.370 nan 0.000 0.453 200 G N 2.190 111.243 108.800 0.422 0.000 2.356 200 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.296 200 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.296 200 G C 0.923 176.065 174.900 0.405 0.000 1.022 200 G CA 0.861 46.283 45.100 0.537 0.000 0.961 200 G HN 0.603 nan 8.290 nan 0.000 0.510 201 E N -0.081 120.279 120.200 0.267 0.000 2.047 201 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 201 E C 1.045 177.791 176.600 0.243 0.000 0.987 201 E CA 0.902 57.375 56.400 0.121 0.000 0.799 201 E CB 0.036 29.622 29.700 -0.190 0.000 0.752 201 E HN 0.713 nan 8.360 nan 0.000 0.449 202 E N 0.649 121.025 120.200 0.294 0.000 2.383 202 E HA 0.257 4.607 4.350 -0.000 0.000 0.264 202 E C -0.321 176.577 176.600 0.496 0.000 1.050 202 E CA -0.069 56.588 56.400 0.429 0.000 0.896 202 E CB 1.021 30.895 29.700 0.289 0.000 0.982 202 E HN 0.211 nan 8.360 nan 0.000 0.424 203 A N 2.589 125.703 122.820 0.491 0.000 2.498 203 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 203 A C 0.437 178.298 177.584 0.462 0.000 1.068 203 A CA -0.153 52.131 52.037 0.412 0.000 0.766 203 A CB -0.031 19.199 19.000 0.384 0.000 1.003 203 A HN 0.540 nan 8.150 nan 0.000 0.497 204 F N 0.979 121.027 119.950 0.162 0.000 2.128 204 F HA -0.005 4.521 4.527 -0.000 0.000 0.295 204 F C 1.734 177.513 175.800 -0.036 0.000 1.100 204 F CA 1.535 59.572 58.000 0.062 0.000 1.260 204 F CB -0.311 38.701 39.000 0.020 0.000 1.009 204 F HN 0.477 nan 8.300 nan 0.000 0.476 205 L N -3.065 118.230 121.223 0.119 0.000 2.738 205 L HA 0.176 4.516 4.340 -0.000 0.000 0.175 205 L C -0.406 176.400 176.870 -0.106 0.000 1.125 205 L CA 0.150 54.938 54.840 -0.086 0.000 0.857 205 L CB 0.228 42.176 42.059 -0.185 0.000 1.300 205 L HN -0.104 nan 8.230 nan 0.000 0.499 206 H N -1.387 117.730 119.070 0.077 0.000 2.865 206 H HA 0.145 4.701 4.556 -0.000 0.000 0.362 206 H C -1.443 173.987 175.328 0.170 0.000 1.114 206 H CA -1.351 54.778 56.048 0.136 0.000 1.208 206 H CB 1.724 31.554 29.762 0.112 0.000 1.727 206 H HN 0.101 nan 8.280 nan 0.000 0.534 207 W N 4.747 126.172 121.300 0.207 0.000 2.520 207 W HA 0.162 4.821 4.660 -0.000 0.000 0.337 207 W C -0.576 175.979 176.519 0.060 0.000 1.406 207 W CA 1.133 58.550 57.345 0.119 0.000 1.318 207 W CB 0.102 29.645 29.460 0.137 0.000 1.338 207 W HN 0.579 nan 8.180 nan 0.000 0.570 208 S N 4.831 120.302 115.700 -0.382 0.000 2.643 208 S HA 0.453 4.922 4.470 -0.000 0.000 0.270 208 S C -2.336 171.983 174.600 -0.468 0.000 1.166 208 S CA -1.282 56.740 58.200 -0.296 0.000 0.815 208 S CB 2.376 65.500 63.200 -0.127 0.000 1.139 208 S HN 0.156 nan 8.310 nan 0.000 0.472 209 P HA -0.123 nan 4.420 nan 0.000 0.216 209 P C 1.048 178.118 177.300 -0.384 0.000 1.153 209 P CA 1.547 64.447 63.100 -0.333 0.000 0.858 209 P CB -0.069 31.505 31.700 -0.209 0.000 0.789 210 Q N -1.415 118.193 119.800 -0.321 0.000 2.319 210 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 210 Q C -0.154 175.592 176.000 -0.422 0.000 0.896 210 Q CA 0.399 55.999 55.803 -0.337 0.000 0.942 210 Q CB -0.153 28.459 28.738 -0.210 0.000 1.083 210 Q HN 0.150 nan 8.270 nan 0.000 0.510 211 D N 1.471 121.597 120.400 -0.457 0.000 2.443 211 D HA 0.232 4.871 4.640 -0.000 0.000 0.281 211 D C -1.291 174.669 176.300 -0.566 0.000 1.210 211 D CA -0.212 53.537 54.000 -0.417 0.000 0.875 211 D CB 0.394 41.116 40.800 -0.130 0.000 1.125 211 D HN 0.193 nan 8.370 nan 0.000 0.503 212 S N 0.841 115.958 115.700 -0.971 0.000 2.712 212 S HA 0.250 4.720 4.470 -0.000 0.000 0.279 212 S C -0.248 173.866 174.600 -0.809 0.000 1.025 212 S CA -0.916 56.772 58.200 -0.853 0.000 0.861 212 S CB 0.038 62.284 63.200 -1.590 0.000 1.091 212 S HN 0.424 nan 8.310 nan 0.000 0.457 213 L N 0.574 121.545 121.223 -0.420 0.000 3.634 213 L HA -0.260 4.080 4.340 -0.000 0.000 0.423 213 L C 0.688 177.374 176.870 -0.308 0.000 1.253 213 L CA 0.600 55.264 54.840 -0.293 0.000 0.885 213 L CB -2.320 39.535 42.059 -0.341 0.000 1.789 213 L HN 0.864 nan 8.230 nan 0.000 0.904 214 Y N 0.197 120.347 120.300 -0.250 0.000 2.163 214 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 214 Y C 2.412 178.244 175.900 -0.112 0.000 1.136 214 Y CA 1.979 59.854 58.100 -0.375 0.000 1.147 214 Y CB -0.259 37.588 38.460 -1.023 0.000 0.987 214 Y HN 0.391 nan 8.280 nan 0.000 0.509 215 G N -0.679 108.265 108.800 0.240 0.000 2.404 215 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 215 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 215 G C 1.822 176.913 174.900 0.318 0.000 1.174 215 G CA 1.230 46.607 45.100 0.461 0.000 0.780 215 G HN 0.465 nan 8.290 nan 0.000 0.537 216 S N 0.405 116.120 115.700 0.025 0.000 2.406 216 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 216 S C 2.214 176.727 174.600 -0.144 0.000 1.020 216 S CA 0.814 58.915 58.200 -0.164 0.000 0.965 216 S CB -0.234 62.550 63.200 -0.693 0.000 0.798 216 S HN 0.389 nan 8.310 nan 0.000 0.488 217 R N 0.280 120.660 120.500 -0.199 0.000 2.075 217 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 217 R C 2.562 178.703 176.300 -0.265 0.000 1.126 217 R CA 1.449 57.386 56.100 -0.272 0.000 0.963 217 R CB -0.631 29.506 30.300 -0.272 0.000 0.858 217 R HN 0.602 nan 8.270 nan 0.000 0.435 218 H N 0.731 119.597 119.070 -0.339 0.000 2.319 218 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 218 H C 2.027 177.177 175.328 -0.295 0.000 1.092 218 H CA 1.732 57.493 56.048 -0.478 0.000 1.302 218 H CB 0.105 29.171 29.762 -1.160 0.000 1.373 218 H HN 0.085 nan 8.280 nan 0.000 0.497 219 L N 1.146 122.317 121.223 -0.088 0.000 2.056 219 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 219 L C 2.774 179.618 176.870 -0.044 0.000 1.078 219 L CA 1.942 56.822 54.840 0.067 0.000 0.749 219 L CB -1.191 41.129 42.059 0.436 0.000 0.901 219 L HN 0.314 nan 8.230 nan 0.000 0.433 220 A N -0.348 122.287 122.820 -0.308 0.000 1.883 220 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 220 A C 2.460 179.807 177.584 -0.394 0.000 1.186 220 A CA 2.153 53.758 52.037 -0.720 0.000 0.624 220 A CB -1.257 16.945 19.000 -1.329 0.000 0.822 220 A HN 0.570 nan 8.150 nan 0.000 0.444 221 A N -0.537 122.061 122.820 -0.369 0.000 1.902 221 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 221 A C 2.123 179.554 177.584 -0.255 0.000 1.181 221 A CA 2.077 53.938 52.037 -0.293 0.000 0.623 221 A CB -0.450 18.365 19.000 -0.309 0.000 0.818 221 A HN 0.573 nan 8.150 nan 0.000 0.443 222 K N -0.818 119.387 120.400 -0.324 0.000 2.002 222 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 222 K C 2.091 178.638 176.600 -0.088 0.000 1.048 222 K CA 1.889 58.042 56.287 -0.224 0.000 0.930 222 K CB -0.265 32.086 32.500 -0.249 0.000 0.714 222 K HN 0.482 nan 8.250 nan 0.000 0.438 223 M N -0.042 119.528 119.600 -0.051 0.000 2.159 223 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 223 M C 2.237 178.549 176.300 0.020 0.000 1.063 223 M CA 1.506 56.818 55.300 0.020 0.000 1.110 223 M CB -0.161 32.496 32.600 0.095 0.000 1.374 223 M HN 0.291 nan 8.290 nan 0.000 0.411 224 A N 0.059 122.860 122.820 -0.032 0.000 1.972 224 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 224 A C 2.074 179.664 177.584 0.010 0.000 1.169 224 A CA 1.903 53.930 52.037 -0.017 0.000 0.635 224 A CB -0.617 18.334 19.000 -0.082 0.000 0.810 224 A HN 0.568 nan 8.150 nan 0.000 0.446 225 S N -1.447 114.247 115.700 -0.011 0.000 2.582 225 S HA 0.224 4.694 4.470 -0.000 0.000 0.234 225 S C 0.141 174.759 174.600 0.029 0.000 0.961 225 S CA -0.044 58.159 58.200 0.004 0.000 0.953 225 S CB -0.136 63.050 63.200 -0.023 0.000 0.800 225 S HN 0.218 nan 8.310 nan 0.000 0.471 226 T N 4.796 119.381 114.554 0.051 0.000 2.772 226 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 226 T C -2.944 171.828 174.700 0.119 0.000 0.994 226 T CA -1.534 60.610 62.100 0.073 0.000 0.951 226 T CB 1.455 70.364 68.868 0.069 0.000 0.933 226 T HN 0.055 nan 8.240 nan 0.000 0.447 227 P HA 0.291 nan 4.420 nan 0.000 0.271 227 P C -0.836 176.592 177.300 0.213 0.000 1.216 227 P CA -0.126 63.058 63.100 0.139 0.000 0.776 227 P CB 0.382 32.135 31.700 0.088 0.000 0.881 228 H N 2.765 121.916 119.070 0.136 0.000 2.954 228 H HA 0.414 4.970 4.556 -0.000 0.000 0.361 228 H C -2.662 172.786 175.328 0.199 0.000 1.122 228 H CA -2.031 54.105 56.048 0.146 0.000 1.217 228 H CB 1.528 31.400 29.762 0.183 0.000 1.776 228 H HN 0.220 nan 8.280 nan 0.000 0.533 229 P HA 0.150 nan 4.420 nan 0.000 0.275 229 P C -2.631 174.559 177.300 -0.182 0.000 1.270 229 P CA -1.332 61.365 63.100 -0.671 0.000 0.791 229 P CB -0.281 31.065 31.700 -0.591 0.000 1.089 230 P HA 0.125 nan 4.420 nan 0.000 0.272 230 P C 1.001 178.289 177.300 -0.021 0.000 1.230 230 P CA 0.785 63.877 63.100 -0.014 0.000 0.788 230 P CB -0.100 31.604 31.700 0.007 0.000 0.949 231 G N -0.022 108.782 108.800 0.006 0.000 2.253 231 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 231 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 231 G C 0.509 175.419 174.900 0.016 0.000 0.998 231 G CA 0.178 45.282 45.100 0.006 0.000 0.621 231 G HN 0.873 nan 8.290 nan 0.000 0.524 232 A N -0.182 122.653 122.820 0.025 0.000 2.466 232 A HA 0.682 5.002 4.320 -0.000 0.000 0.238 232 A C 1.251 178.861 177.584 0.042 0.000 1.074 232 A CA 1.414 53.480 52.037 0.049 0.000 0.774 232 A CB 0.314 19.369 19.000 0.093 0.000 1.015 232 A HN 0.635 nan 8.150 nan 0.000 0.498 233 R N 0.476 120.996 120.500 0.033 0.000 2.250 233 R HA 0.153 4.492 4.340 -0.000 0.000 0.194 233 R C 1.287 177.586 176.300 -0.001 0.000 0.927 233 R CA 0.951 57.061 56.100 0.016 0.000 1.052 233 R CB 0.347 30.654 30.300 0.011 0.000 1.055 233 R HN 0.798 nan 8.270 nan 0.000 0.537 234 G N -0.126 108.658 108.800 -0.026 0.000 3.342 234 G HA2 0.097 4.057 3.960 -0.000 0.000 0.252 234 G HA3 0.097 4.057 3.960 -0.000 0.000 0.252 234 G C -0.251 174.521 174.900 -0.213 0.000 1.011 234 G CA 0.141 45.191 45.100 -0.084 0.000 0.869 234 G HN 0.285 nan 8.290 nan 0.000 0.514 235 T N -1.075 113.383 114.554 -0.160 0.000 2.893 235 T HA 0.709 5.059 4.350 -0.000 0.000 0.291 235 T C -0.174 174.565 174.700 0.065 0.000 1.028 235 T CA -0.282 61.630 62.100 -0.313 0.000 0.995 235 T CB 2.192 70.994 68.868 -0.110 0.000 1.051 235 T HN 0.408 nan 8.240 nan 0.000 0.470 236 S N 1.223 117.097 115.700 0.289 0.000 2.715 236 S HA 0.369 4.839 4.470 -0.000 0.000 0.307 236 S C 0.941 175.776 174.600 0.393 0.000 1.119 236 S CA -0.968 57.433 58.200 0.336 0.000 0.937 236 S CB 1.554 64.924 63.200 0.283 0.000 1.150 236 S HN 0.736 nan 8.310 nan 0.000 0.521 237 Q N -0.147 119.797 119.800 0.240 0.000 2.297 237 Q HA -0.013 4.327 4.340 -0.000 0.000 0.208 237 Q C 1.708 177.783 176.000 0.126 0.000 0.981 237 Q CA 1.345 57.194 55.803 0.076 0.000 0.876 237 Q CB -0.669 28.052 28.738 -0.028 0.000 0.921 237 Q HN 0.640 nan 8.270 nan 0.000 0.446 238 L N -0.755 120.565 121.223 0.161 0.000 2.093 238 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 238 L C 1.886 178.800 176.870 0.074 0.000 1.085 238 L CA 1.052 55.954 54.840 0.104 0.000 0.755 238 L CB -0.488 41.589 42.059 0.030 0.000 0.904 238 L HN 0.281 nan 8.230 nan 0.000 0.435 239 H N -0.209 118.942 119.070 0.135 0.000 2.422 239 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 239 H C 2.223 177.712 175.328 0.269 0.000 1.098 239 H CA 1.422 57.532 56.048 0.104 0.000 1.315 239 H CB -0.387 29.360 29.762 -0.024 0.000 1.382 239 H HN 0.324 nan 8.280 nan 0.000 0.523 240 G N -0.288 108.837 108.800 0.541 0.000 2.650 240 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.214 240 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.214 240 G C 0.479 175.558 174.900 0.298 0.000 1.136 240 G CA -0.153 45.279 45.100 0.554 0.000 0.789 240 G HN 0.244 nan 8.290 nan 0.000 0.536 241 M N 1.621 121.328 119.600 0.179 0.000 2.455 241 M HA 0.167 4.647 4.480 -0.000 0.000 0.331 241 M C 0.501 176.848 176.300 0.080 0.000 1.481 241 M CA -0.340 55.014 55.300 0.091 0.000 1.362 241 M CB 1.049 33.674 32.600 0.042 0.000 1.564 241 M HN -0.070 nan 8.290 nan 0.000 0.458 242 D N 2.016 122.459 120.400 0.072 0.000 2.104 242 D HA -0.036 4.604 4.640 -0.000 0.000 0.194 242 D C -0.164 176.137 176.300 0.002 0.000 0.994 242 D CA 1.455 55.493 54.000 0.063 0.000 0.830 242 D CB 0.317 41.146 40.800 0.048 0.000 0.959 242 D HN 0.367 nan 8.370 nan 0.000 0.452 243 L N -0.517 120.635 121.223 -0.118 0.000 2.565 243 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 243 L C -2.139 174.629 176.870 -0.170 0.000 0.932 243 L CA -0.848 53.897 54.840 -0.159 0.000 0.878 243 L CB 1.743 43.592 42.059 -0.350 0.000 1.333 243 L HN -0.155 nan 8.230 nan 0.000 0.409 244 L N 6.236 127.390 121.223 -0.114 0.000 2.277 244 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 244 L C -1.156 175.657 176.870 -0.095 0.000 1.028 244 L CA -0.209 54.550 54.840 -0.134 0.000 0.835 244 L CB 1.346 43.314 42.059 -0.151 0.000 1.215 244 L HN 0.401 nan 8.230 nan 0.000 0.425 245 V N 6.442 126.282 119.914 -0.124 0.000 2.333 245 V HA 0.356 4.476 4.120 -0.000 0.000 0.274 245 V C -0.242 175.810 176.094 -0.070 0.000 1.028 245 V CA -0.521 61.713 62.300 -0.110 0.000 0.851 245 V CB 1.205 32.911 31.823 -0.195 0.000 1.000 245 V HN 0.605 nan 8.190 nan 0.000 0.456 246 L N 7.337 128.562 121.223 0.003 0.000 2.298 246 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 246 L C -0.534 176.413 176.870 0.127 0.000 1.013 246 L CA 0.051 54.935 54.840 0.072 0.000 0.824 246 L CB 1.192 43.293 42.059 0.070 0.000 1.221 246 L HN 0.511 nan 8.230 nan 0.000 0.418 247 L N 4.798 126.073 121.223 0.086 0.000 2.307 247 L HA 0.618 4.958 4.340 -0.000 0.000 0.282 247 L C -0.581 176.383 176.870 0.156 0.000 1.051 247 L CA -0.324 54.572 54.840 0.093 0.000 0.804 247 L CB 1.384 43.455 42.059 0.020 0.000 1.197 247 L HN 0.553 nan 8.230 nan 0.000 0.431 248 D N 3.162 123.666 120.400 0.174 0.000 2.803 248 D HA 0.376 5.016 4.640 -0.000 0.000 0.218 248 D C -0.251 176.103 176.300 0.091 0.000 1.245 248 D CA -0.387 53.716 54.000 0.171 0.000 0.821 248 D CB 1.994 42.942 40.800 0.247 0.000 1.626 248 D HN 0.463 nan 8.370 nan 0.000 0.487 249 L N 2.149 123.413 121.223 0.069 0.000 3.548 249 L HA -0.219 4.121 4.340 -0.000 0.000 0.443 249 L C -0.498 176.378 176.870 0.011 0.000 1.286 249 L CA 0.455 55.300 54.840 0.009 0.000 0.863 249 L CB -1.687 40.258 42.059 -0.191 0.000 1.734 249 L HN 0.404 nan 8.230 nan 0.000 0.873 250 I N -0.445 120.154 120.570 0.048 0.000 2.412 250 I HA 0.625 4.795 4.170 -0.000 0.000 0.296 250 I C 1.187 177.314 176.117 0.016 0.000 0.987 250 I CA 0.623 61.957 61.300 0.057 0.000 1.180 250 I CB 1.705 39.770 38.000 0.109 0.000 1.340 250 I HN 0.283 nan 8.210 nan 0.000 0.455 251 G N 3.815 112.616 108.800 0.003 0.000 2.485 251 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.181 251 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.181 251 G C 0.149 175.062 174.900 0.022 0.000 0.999 251 G CA -0.073 45.033 45.100 0.011 0.000 0.721 251 G HN 0.857 nan 8.290 nan 0.000 0.486 252 A N 1.467 124.286 122.820 -0.002 0.000 2.304 252 A HA 0.786 5.106 4.320 -0.000 0.000 0.271 252 A C -1.694 175.883 177.584 -0.012 0.000 1.091 252 A CA -0.878 51.163 52.037 0.007 0.000 0.812 252 A CB 0.433 19.435 19.000 0.003 0.000 1.056 252 A HN 0.184 nan 8.150 nan 0.000 0.489 253 P HA 0.131 nan 4.420 nan 0.000 0.274 253 P C -0.802 176.507 177.300 0.015 0.000 1.237 253 P CA -0.289 62.828 63.100 0.029 0.000 0.793 253 P CB 0.315 32.044 31.700 0.049 0.000 0.977 254 N N -2.632 116.108 118.700 0.067 0.000 2.727 254 N HA -0.110 4.630 4.740 -0.000 0.000 0.249 254 N C -1.867 173.647 175.510 0.007 0.000 1.048 254 N CA 0.448 53.549 53.050 0.085 0.000 0.714 254 N CB -2.231 36.281 38.487 0.041 0.000 0.959 254 N HN 0.466 nan 8.380 nan 0.000 0.544 255 P HA 0.172 nan 4.420 nan 0.000 0.274 255 P C 0.084 177.222 177.300 -0.271 0.000 1.231 255 P CA 0.271 63.184 63.100 -0.311 0.000 0.790 255 P CB 0.873 32.217 31.700 -0.593 0.000 0.951 256 T N -1.168 113.170 114.554 -0.360 0.000 2.881 256 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 256 T C -0.906 173.612 174.700 -0.303 0.000 0.990 256 T CA -0.590 61.400 62.100 -0.184 0.000 0.976 256 T CB 0.119 68.996 68.868 0.014 0.000 0.970 256 T HN 0.070 nan 8.240 nan 0.000 0.438 257 F N 3.987 123.899 119.950 -0.063 0.000 2.332 257 F HA 0.476 5.003 4.527 -0.000 0.000 0.368 257 F C -2.292 173.488 175.800 -0.032 0.000 1.110 257 F CA -2.366 55.608 58.000 -0.043 0.000 1.087 257 F CB 1.572 40.567 39.000 -0.009 0.000 1.235 257 F HN 0.373 nan 8.300 nan 0.000 0.470 258 P HA 0.022 nan 4.420 nan 0.000 0.274 258 P C -0.772 175.968 177.300 -0.933 0.000 1.237 258 P CA -0.509 62.038 63.100 -0.922 0.000 0.793 258 P CB 0.620 31.268 31.700 -1.753 0.000 0.977 259 N N 1.022 119.036 118.700 -1.143 0.000 2.437 259 N HA 0.175 4.915 4.740 -0.000 0.000 0.243 259 N C 0.140 175.158 175.510 -0.820 0.000 1.041 259 N CA -0.234 51.992 53.050 -1.373 0.000 0.940 259 N CB -0.012 37.557 38.487 -1.529 0.000 1.133 259 N HN 0.244 nan 8.380 nan 0.000 0.506 260 F N 2.580 122.211 119.950 -0.532 0.000 2.262 260 F HA 0.225 4.752 4.527 -0.000 0.000 0.292 260 F C 0.087 175.497 175.800 -0.651 0.000 1.081 260 F CA 0.370 57.969 58.000 -0.668 0.000 1.355 260 F CB 0.208 38.567 39.000 -1.070 0.000 1.069 260 F HN 0.324 nan 8.300 nan 0.000 0.506 261 F N -0.433 119.635 119.950 0.197 0.000 2.532 261 F HA 0.419 4.946 4.527 -0.000 0.000 0.321 261 F C -1.528 174.329 175.800 0.094 0.000 1.089 261 F CA -2.900 55.191 58.000 0.153 0.000 0.926 261 F CB -0.026 39.075 39.000 0.169 0.000 1.168 261 F HN -0.338 nan 8.300 nan 0.000 0.459 262 P HA -0.245 nan 4.420 nan 0.000 0.216 262 P C 0.352 177.753 177.300 0.169 0.000 1.167 262 P CA 1.728 64.926 63.100 0.163 0.000 0.933 262 P CB -0.093 31.690 31.700 0.138 0.000 0.793 263 N N -1.082 117.733 118.700 0.191 0.000 2.802 263 N HA 0.079 4.819 4.740 -0.000 0.000 0.288 263 N C -0.072 175.563 175.510 0.209 0.000 1.268 263 N CA 0.110 53.252 53.050 0.153 0.000 1.035 263 N CB -0.768 37.779 38.487 0.099 0.000 1.353 263 N HN 0.168 nan 8.380 nan 0.000 0.522 264 S N -3.983 111.878 115.700 0.268 0.000 2.822 264 S HA 0.339 4.809 4.470 -0.000 0.000 0.251 264 S C 1.155 175.975 174.600 0.366 0.000 0.946 264 S CA -0.044 58.380 58.200 0.374 0.000 1.377 264 S CB -0.460 62.991 63.200 0.418 0.000 1.230 264 S HN 0.299 nan 8.310 nan 0.000 0.671 265 A N 3.522 126.480 122.820 0.229 0.000 1.969 265 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 265 A C 2.277 179.957 177.584 0.159 0.000 1.169 265 A CA 1.354 53.503 52.037 0.187 0.000 0.635 265 A CB -0.697 18.355 19.000 0.087 0.000 0.810 265 A HN 0.700 nan 8.150 nan 0.000 0.445 266 R N -1.502 118.996 120.500 -0.003 0.000 2.120 266 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 266 R C 1.883 178.089 176.300 -0.156 0.000 1.123 266 R CA 1.450 57.443 56.100 -0.179 0.000 0.975 266 R CB -0.680 29.368 30.300 -0.419 0.000 0.866 266 R HN 0.649 nan 8.270 nan 0.000 0.446 267 W N 0.550 122.001 121.300 0.250 0.000 2.381 267 W HA -0.012 4.648 4.660 0.000 0.000 0.301 267 W C 2.108 178.799 176.519 0.286 0.000 1.205 267 W CA 0.111 57.661 57.345 0.341 0.000 1.285 267 W CB -0.391 29.317 29.460 0.413 0.000 1.133 267 W HN -0.015 nan 8.180 nan 0.000 0.521 268 F N 1.825 121.946 119.950 0.284 0.000 2.102 268 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 268 F C 2.681 178.525 175.800 0.074 0.000 1.105 268 F CA 2.095 60.171 58.000 0.126 0.000 1.239 268 F CB -0.510 38.561 39.000 0.119 0.000 0.991 268 F HN -0.209 nan 8.300 nan 0.000 0.474 269 E N 0.760 121.156 120.200 0.326 0.000 2.097 269 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 269 E C 2.245 178.889 176.600 0.074 0.000 1.000 269 E CA 1.183 57.689 56.400 0.177 0.000 0.804 269 E CB -0.245 29.521 29.700 0.111 0.000 0.740 269 E HN 0.248 nan 8.360 nan 0.000 0.454 270 R N 0.331 120.899 120.500 0.115 0.000 2.091 270 R HA -0.074 4.265 4.340 -0.000 0.000 0.238 270 R C 2.673 179.019 176.300 0.076 0.000 1.136 270 R CA 0.850 57.035 56.100 0.141 0.000 0.959 270 R CB -1.084 29.402 30.300 0.309 0.000 0.856 270 R HN 0.326 nan 8.270 nan 0.000 0.437 271 L N 0.514 121.691 121.223 -0.077 0.000 2.046 271 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 271 L C 2.651 179.296 176.870 -0.374 0.000 1.077 271 L CA 1.401 55.967 54.840 -0.457 0.000 0.747 271 L CB -0.448 40.860 42.059 -1.253 0.000 0.896 271 L HN 0.224 nan 8.230 nan 0.000 0.432 272 Q N -0.464 119.185 119.800 -0.252 0.000 2.077 272 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 272 Q C 2.392 178.442 176.000 0.085 0.000 0.989 272 Q CA 1.965 57.777 55.803 0.015 0.000 0.853 272 Q CB -0.240 28.567 28.738 0.115 0.000 0.907 272 Q HN 0.588 nan 8.270 nan 0.000 0.418 273 A N 0.458 123.306 122.820 0.045 0.000 1.877 273 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 273 A C 1.985 179.625 177.584 0.092 0.000 1.186 273 A CA 1.246 53.315 52.037 0.055 0.000 0.620 273 A CB -0.646 18.363 19.000 0.016 0.000 0.822 273 A HN 0.357 nan 8.150 nan 0.000 0.443 274 I N -0.537 120.073 120.570 0.066 0.000 2.208 274 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 274 I C 2.567 178.742 176.117 0.097 0.000 1.097 274 I CA 1.843 63.189 61.300 0.077 0.000 1.363 274 I CB -0.261 37.782 38.000 0.072 0.000 1.051 274 I HN 0.545 nan 8.210 nan 0.000 0.413 275 E N 0.285 120.549 120.200 0.108 0.000 2.047 275 E HA -0.305 4.045 4.350 -0.000 0.000 0.191 275 E C 2.146 178.838 176.600 0.154 0.000 0.987 275 E CA 1.500 57.979 56.400 0.132 0.000 0.799 275 E CB -0.090 29.752 29.700 0.236 0.000 0.752 275 E HN 0.541 nan 8.360 nan 0.000 0.449 276 H N 0.143 119.275 119.070 0.103 0.000 2.251 276 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 276 H C 2.171 177.574 175.328 0.125 0.000 1.078 276 H CA 2.407 58.525 56.048 0.118 0.000 1.246 276 H CB -0.028 29.786 29.762 0.087 0.000 1.358 276 H HN 0.108 nan 8.280 nan 0.000 0.488 277 E N 0.443 120.824 120.200 0.302 0.000 2.070 277 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 277 E C 2.404 179.072 176.600 0.114 0.000 1.004 277 E CA 1.538 58.053 56.400 0.191 0.000 0.805 277 E CB -0.493 29.282 29.700 0.126 0.000 0.744 277 E HN 0.580 nan 8.360 nan 0.000 0.451 278 L N 0.153 121.432 121.223 0.092 0.000 2.042 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 278 L C 2.774 179.662 176.870 0.030 0.000 1.076 278 L CA 1.757 56.625 54.840 0.047 0.000 0.749 278 L CB -0.687 41.391 42.059 0.031 0.000 0.893 278 L HN 0.422 nan 8.230 nan 0.000 0.432 279 H N 0.361 119.408 119.070 -0.039 0.000 2.270 279 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 279 H C 2.039 177.363 175.328 -0.006 0.000 1.077 279 H CA 1.783 57.818 56.048 -0.021 0.000 1.294 279 H CB 0.206 29.991 29.762 0.038 0.000 1.371 279 H HN 0.289 nan 8.280 nan 0.000 0.491 280 E N 1.028 121.238 120.200 0.016 0.000 2.065 280 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 280 E C 2.588 179.153 176.600 -0.058 0.000 1.016 280 E CA 0.746 57.137 56.400 -0.016 0.000 0.818 280 E CB -0.578 29.177 29.700 0.091 0.000 0.749 280 E HN 0.504 nan 8.360 nan 0.000 0.453 281 L N 0.148 121.360 121.223 -0.018 0.000 2.642 281 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 281 L C 1.094 177.931 176.870 -0.056 0.000 1.169 281 L CA 0.702 55.530 54.840 -0.021 0.000 0.851 281 L CB -0.641 41.421 42.059 0.004 0.000 0.968 281 L HN 0.328 nan 8.230 nan 0.000 0.453 282 G N 0.010 108.737 108.800 -0.121 0.000 2.221 282 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 282 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 282 G C 0.535 175.393 174.900 -0.071 0.000 1.041 282 G CA 0.225 45.244 45.100 -0.135 0.000 0.807 282 G HN 0.400 nan 8.290 nan 0.000 0.502 283 L N -1.418 119.775 121.223 -0.050 0.000 2.693 283 L HA 0.362 4.702 4.340 -0.000 0.000 0.235 283 L C 0.831 177.701 176.870 0.001 0.000 1.127 283 L CA -0.335 54.497 54.840 -0.013 0.000 0.914 283 L CB 0.032 42.092 42.059 0.002 0.000 1.193 283 L HN 0.154 nan 8.230 nan 0.000 0.502 284 L N -0.118 121.099 121.223 -0.010 0.000 2.400 284 L HA 0.411 4.751 4.340 -0.000 0.000 0.264 284 L C 0.055 176.967 176.870 0.071 0.000 1.061 284 L CA -0.224 54.623 54.840 0.013 0.000 0.799 284 L CB 1.100 43.101 42.059 -0.096 0.000 1.240 284 L HN -0.046 nan 8.230 nan 0.000 0.461 285 K N 0.243 120.714 120.400 0.118 0.000 2.328 285 K HA 0.287 4.607 4.320 -0.000 0.000 0.246 285 K C -0.736 175.972 176.600 0.179 0.000 0.955 285 K CA -0.831 55.528 56.287 0.121 0.000 0.817 285 K CB 1.322 33.876 32.500 0.089 0.000 1.208 285 K HN 0.546 nan 8.250 nan 0.000 0.432 286 D N 2.128 122.612 120.400 0.140 0.000 2.713 286 D HA -0.248 4.392 4.640 -0.000 0.000 0.231 286 D C -0.513 175.898 176.300 0.184 0.000 1.173 286 D CA 1.287 55.368 54.000 0.135 0.000 0.628 286 D CB -0.772 40.095 40.800 0.113 0.000 1.033 286 D HN 0.463 nan 8.370 nan 0.000 0.419 287 H N 0.189 119.316 119.070 0.095 0.000 2.539 287 H HA 0.358 4.914 4.556 -0.000 0.000 0.332 287 H C -0.548 174.815 175.328 0.058 0.000 1.031 287 H CA -0.334 55.753 56.048 0.065 0.000 1.206 287 H CB 1.520 31.339 29.762 0.094 0.000 1.446 287 H HN 0.077 nan 8.280 nan 0.000 0.496 288 S N 4.404 119.819 115.700 -0.475 0.000 2.549 288 S HA 0.257 4.727 4.470 -0.000 0.000 0.297 288 S C 1.108 175.269 174.600 -0.732 0.000 1.115 288 S CA -0.909 57.041 58.200 -0.417 0.000 1.059 288 S CB 1.600 64.669 63.200 -0.219 0.000 1.046 288 S HN 0.704 nan 8.310 nan 0.000 0.506 289 L N 1.297 122.139 121.223 -0.636 0.000 2.291 289 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 289 L C 2.679 179.368 176.870 -0.302 0.000 1.120 289 L CA 1.169 55.687 54.840 -0.536 0.000 0.799 289 L CB -0.300 41.471 42.059 -0.482 0.000 0.925 289 L HN 0.948 nan 8.230 nan 0.000 0.446 290 E N 0.178 120.234 120.200 -0.240 0.000 2.106 290 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 290 E C 1.379 177.889 176.600 -0.149 0.000 0.984 290 E CA 0.953 57.264 56.400 -0.148 0.000 0.806 290 E CB 0.006 29.641 29.700 -0.109 0.000 0.750 290 E HN 0.327 nan 8.360 nan 0.000 0.458 291 G N 1.800 110.470 108.800 -0.217 0.000 4.198 291 G HA2 0.081 4.041 3.960 -0.000 0.000 0.282 291 G HA3 0.081 4.041 3.960 -0.000 0.000 0.282 291 G C -0.336 174.391 174.900 -0.289 0.000 1.262 291 G CA -0.577 44.412 45.100 -0.185 0.000 1.473 291 G HN 0.159 nan 8.290 nan 0.000 0.624 292 R N -0.560 119.806 120.500 -0.223 0.000 2.543 292 R HA 0.194 4.533 4.340 -0.000 0.000 0.277 292 R C 0.043 176.325 176.300 -0.030 0.000 1.074 292 R CA -0.370 55.617 56.100 -0.189 0.000 1.076 292 R CB 0.641 30.923 30.300 -0.029 0.000 0.993 292 R HN 0.196 nan 8.270 nan 0.000 0.459 293 Y N 1.940 122.294 120.300 0.090 0.000 2.184 293 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 293 Y C 0.527 176.347 175.900 -0.132 0.000 1.129 293 Y CA 0.457 58.499 58.100 -0.096 0.000 1.144 293 Y CB -0.283 38.011 38.460 -0.278 0.000 0.995 293 Y HN 0.386 nan 8.280 nan 0.000 0.513 294 F N 1.416 121.585 119.950 0.365 0.000 2.371 294 F HA 0.418 4.945 4.527 -0.000 0.000 0.363 294 F C 0.004 176.005 175.800 0.334 0.000 1.122 294 F CA -0.874 57.283 58.000 0.262 0.000 1.129 294 F CB 0.510 39.411 39.000 -0.164 0.000 1.173 294 F HN -0.156 nan 8.300 nan 0.000 0.489 295 Q N 1.909 122.044 119.800 0.559 0.000 2.333 295 Q HA 0.183 4.523 4.340 -0.000 0.000 0.265 295 Q C 0.424 176.629 176.000 0.342 0.000 0.989 295 Q CA -0.393 55.651 55.803 0.402 0.000 0.842 295 Q CB 1.220 30.159 28.738 0.336 0.000 1.262 295 Q HN 0.573 nan 8.270 nan 0.000 0.451 296 N N 2.641 121.516 118.700 0.293 0.000 2.678 296 N HA -0.096 4.644 4.740 -0.000 0.000 0.223 296 N C -0.973 174.593 175.510 0.094 0.000 1.455 296 N CA -0.021 53.106 53.050 0.129 0.000 0.907 296 N CB 0.186 38.758 38.487 0.142 0.000 1.239 296 N HN 0.424 nan 8.380 nan 0.000 0.497 297 Y N 0.683 120.963 120.300 -0.032 0.000 2.327 297 Y HA 0.282 4.832 4.550 -0.000 0.000 0.336 297 Y C 0.139 175.957 175.900 -0.136 0.000 1.035 297 Y CA -1.479 56.586 58.100 -0.058 0.000 1.165 297 Y CB 0.398 38.842 38.460 -0.027 0.000 1.181 297 Y HN -0.012 nan 8.280 nan 0.000 0.494 298 S N 5.167 120.853 115.700 -0.023 0.000 2.661 298 S HA 0.487 4.957 4.470 -0.000 0.000 0.265 298 S C -1.155 173.373 174.600 -0.121 0.000 1.225 298 S CA -0.429 57.674 58.200 -0.162 0.000 0.986 298 S CB 1.041 64.205 63.200 -0.060 0.000 1.008 298 S HN 0.840 nan 8.310 nan 0.000 0.565 299 Y N -1.646 118.481 120.300 -0.289 0.000 2.581 299 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 299 Y C 0.973 176.836 175.900 -0.062 0.000 1.036 299 Y CA -0.497 57.463 58.100 -0.234 0.000 1.042 299 Y CB 1.568 39.766 38.460 -0.436 0.000 1.289 299 Y HN 0.847 nan 8.280 nan 0.000 0.471 300 G N 1.335 109.843 108.800 -0.486 0.000 2.622 300 G HA2 0.198 4.158 3.960 -0.000 0.000 0.206 300 G HA3 0.198 4.158 3.960 -0.000 0.000 0.206 300 G C 0.454 175.290 174.900 -0.107 0.000 1.458 300 G CA 0.252 45.185 45.100 -0.279 0.000 0.919 300 G HN 0.905 nan 8.290 nan 0.000 0.508 301 G N -1.013 107.704 108.800 -0.139 0.000 2.539 301 G HA2 0.428 4.387 3.960 -0.000 0.000 0.258 301 G HA3 0.428 4.387 3.960 -0.000 0.000 0.258 301 G C -0.401 174.698 174.900 0.333 0.000 1.202 301 G CA -0.311 44.843 45.100 0.089 0.000 0.851 301 G HN 0.379 nan 8.290 nan 0.000 0.556 302 V N 1.086 121.168 119.914 0.280 0.000 2.904 302 V HA 0.308 4.428 4.120 -0.000 0.000 0.305 302 V C 0.520 176.756 176.094 0.238 0.000 1.067 302 V CA -0.354 62.118 62.300 0.288 0.000 1.044 302 V CB 1.545 33.580 31.823 0.354 0.000 1.050 302 V HN 0.502 nan 8.190 nan 0.000 0.475 303 I N 2.227 122.893 120.570 0.160 0.000 2.336 303 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 303 I C 0.166 176.465 176.117 0.304 0.000 0.991 303 I CA -0.394 61.018 61.300 0.187 0.000 1.227 303 I CB 1.452 39.514 38.000 0.103 0.000 1.366 303 I HN 0.660 nan 8.210 nan 0.000 0.466 304 Q N 4.903 124.861 119.800 0.263 0.000 2.311 304 Q HA 0.188 4.527 4.340 -0.000 0.000 0.272 304 Q C -0.838 175.380 176.000 0.364 0.000 1.012 304 Q CA 0.567 56.553 55.803 0.306 0.000 0.891 304 Q CB 0.893 29.919 28.738 0.480 0.000 1.201 304 Q HN 0.434 nan 8.270 nan 0.000 0.391 305 D N -0.245 120.296 120.400 0.234 0.000 2.792 305 D HA 0.039 4.679 4.640 -0.000 0.000 0.335 305 D C -0.483 175.851 176.300 0.056 0.000 1.353 305 D CA -0.486 53.675 54.000 0.269 0.000 0.839 305 D CB 0.968 41.992 40.800 0.372 0.000 1.396 305 D HN 0.325 nan 8.370 nan 0.000 0.479 306 D N -0.803 119.633 120.400 0.060 0.000 2.311 306 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 306 D C 1.415 177.649 176.300 -0.109 0.000 0.972 306 D CA 1.127 55.015 54.000 -0.187 0.000 0.887 306 D CB -0.219 40.329 40.800 -0.419 0.000 0.915 306 D HN 0.520 nan 8.370 nan 0.000 0.497 307 H N -1.154 117.842 119.070 -0.123 0.000 2.529 307 H HA 0.092 4.647 4.556 -0.000 0.000 0.277 307 H C 2.004 177.352 175.328 0.033 0.000 0.999 307 H CA 0.079 56.103 56.048 -0.040 0.000 1.256 307 H CB 0.027 29.680 29.762 -0.180 0.000 1.402 307 H HN 0.023 nan 8.280 nan 0.000 0.566 308 I N 1.620 121.808 120.570 -0.637 0.000 2.226 308 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 308 I C -0.576 175.395 176.117 -0.243 0.000 1.100 308 I CA 0.796 61.815 61.300 -0.469 0.000 1.374 308 I CB -1.659 36.116 38.000 -0.375 0.000 1.057 308 I HN 0.306 nan 8.210 nan 0.000 0.413 309 P HA -0.080 nan 4.420 nan 0.000 0.226 309 P C 1.595 178.629 177.300 -0.444 0.000 1.153 309 P CA 1.215 64.106 63.100 -0.349 0.000 0.777 309 P CB -0.077 31.343 31.700 -0.468 0.000 0.794 310 F N -1.459 118.403 119.950 -0.146 0.000 2.219 310 F HA 0.017 4.544 4.527 -0.000 0.000 0.294 310 F C 2.173 177.901 175.800 -0.119 0.000 1.086 310 F CA 0.427 58.367 58.000 -0.100 0.000 1.330 310 F CB -1.423 37.550 39.000 -0.045 0.000 1.047 310 F HN -0.218 nan 8.300 nan 0.000 0.495 311 L N 0.894 122.134 121.223 0.030 0.000 2.021 311 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 311 L C 2.345 179.157 176.870 -0.096 0.000 1.074 311 L CA 1.852 56.641 54.840 -0.085 0.000 0.760 311 L CB -0.604 41.360 42.059 -0.159 0.000 0.889 311 L HN 0.033 nan 8.230 nan 0.000 0.433 312 R N -1.214 119.216 120.500 -0.117 0.000 2.249 312 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 312 R C 1.755 177.988 176.300 -0.111 0.000 1.121 312 R CA 1.023 57.054 56.100 -0.115 0.000 0.997 312 R CB -0.208 30.007 30.300 -0.141 0.000 0.867 312 R HN 0.358 nan 8.270 nan 0.000 0.465 313 R N -0.926 119.504 120.500 -0.116 0.000 2.397 313 R HA 0.114 4.453 4.340 -0.000 0.000 0.241 313 R C 0.408 176.654 176.300 -0.091 0.000 0.914 313 R CA 0.445 56.478 56.100 -0.112 0.000 1.071 313 R CB 1.254 31.465 30.300 -0.148 0.000 1.116 313 R HN 0.306 nan 8.270 nan 0.000 0.524 314 G N 0.841 109.597 108.800 -0.073 0.000 2.142 314 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.225 314 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.225 314 G C -0.134 174.734 174.900 -0.054 0.000 1.015 314 G CA -0.129 44.931 45.100 -0.066 0.000 0.716 314 G HN 0.110 nan 8.290 nan 0.000 0.508 315 V N 1.037 120.938 119.914 -0.022 0.000 2.509 315 V HA 0.520 4.640 4.120 -0.000 0.000 0.284 315 V C -1.525 174.564 176.094 -0.009 0.000 1.047 315 V CA -1.595 60.711 62.300 0.010 0.000 0.952 315 V CB 1.688 33.570 31.823 0.098 0.000 0.988 315 V HN 0.168 nan 8.190 nan 0.000 0.469 316 P HA 0.358 nan 4.420 nan 0.000 0.276 316 P C -1.080 176.228 177.300 0.014 0.000 1.230 316 P CA -0.130 62.983 63.100 0.022 0.000 0.776 316 P CB 0.895 32.652 31.700 0.094 0.000 0.888 317 V N 4.230 124.150 119.914 0.011 0.000 2.686 317 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 317 V C -0.631 175.587 176.094 0.207 0.000 1.065 317 V CA -0.645 61.675 62.300 0.033 0.000 0.894 317 V CB 2.140 33.926 31.823 -0.061 0.000 1.004 317 V HN 0.320 nan 8.190 nan 0.000 0.424 318 L N 4.592 125.922 121.223 0.178 0.000 2.277 318 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 318 L C -0.101 176.913 176.870 0.240 0.000 1.028 318 L CA 0.019 55.016 54.840 0.262 0.000 0.835 318 L CB 0.574 42.709 42.059 0.127 0.000 1.215 318 L HN 0.737 nan 8.230 nan 0.000 0.425 319 H N 6.135 125.320 119.070 0.191 0.000 2.872 319 H HA 0.299 4.855 4.556 -0.000 0.000 0.273 319 H C -0.541 174.880 175.328 0.154 0.000 1.205 319 H CA -0.626 55.420 56.048 -0.004 0.000 1.342 319 H CB 0.553 30.106 29.762 -0.349 0.000 1.469 319 H HN 0.560 nan 8.280 nan 0.000 0.487 320 L N 8.029 129.386 121.223 0.223 0.000 2.423 320 L HA 0.247 4.587 4.340 -0.000 0.000 0.249 320 L C -0.193 176.846 176.870 0.282 0.000 1.276 320 L CA 0.063 54.989 54.840 0.143 0.000 1.199 320 L CB -0.233 41.751 42.059 -0.124 0.000 1.407 320 L HN 0.569 nan 8.230 nan 0.000 0.410 321 I N 3.434 124.127 120.570 0.206 0.000 2.465 321 I HA 0.509 4.678 4.170 -0.000 0.000 0.291 321 I C -2.192 173.995 176.117 0.116 0.000 1.014 321 I CA -2.302 59.035 61.300 0.062 0.000 1.093 321 I CB 2.869 40.599 38.000 -0.450 0.000 1.267 321 I HN 0.139 nan 8.210 nan 0.000 0.431 322 P HA 0.127 nan 4.420 nan 0.000 0.274 322 P C -1.230 176.029 177.300 -0.068 0.000 1.237 322 P CA -0.338 62.486 63.100 -0.460 0.000 0.793 322 P CB 1.153 32.475 31.700 -0.629 0.000 0.977 323 S N 1.272 116.914 115.700 -0.096 0.000 2.750 323 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 323 S C -2.789 171.824 174.600 0.023 0.000 1.165 323 S CA -1.505 56.691 58.200 -0.005 0.000 1.047 323 S CB 0.392 63.525 63.200 -0.112 0.000 1.056 323 S HN 0.206 nan 8.310 nan 0.000 0.481 324 P HA 0.117 nan 4.420 nan 0.000 0.267 324 P C -0.354 176.982 177.300 0.059 0.000 1.201 324 P CA -0.167 62.914 63.100 -0.032 0.000 0.775 324 P CB 0.167 31.850 31.700 -0.028 0.000 0.854 325 F N 1.412 121.231 119.950 -0.219 0.000 2.403 325 F HA 0.273 4.800 4.527 -0.000 0.000 0.320 325 F C -1.324 174.403 175.800 -0.122 0.000 1.176 325 F CA -2.518 55.322 58.000 -0.267 0.000 1.206 325 F CB -1.550 37.118 39.000 -0.552 0.000 1.235 325 F HN 0.178 nan 8.300 nan 0.000 0.565 326 P HA -0.003 nan 4.420 nan 0.000 0.266 326 P C 0.546 177.952 177.300 0.176 0.000 1.193 326 P CA 0.294 63.464 63.100 0.117 0.000 0.770 326 P CB 0.471 32.246 31.700 0.125 0.000 0.836 327 E N 0.866 121.137 120.200 0.118 0.000 2.118 327 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 327 E C 1.492 178.183 176.600 0.152 0.000 0.992 327 E CA 1.454 57.924 56.400 0.116 0.000 0.804 327 E CB -0.227 29.514 29.700 0.069 0.000 0.741 327 E HN 0.389 nan 8.360 nan 0.000 0.458 328 V N -1.782 118.225 119.914 0.155 0.000 3.380 328 V HA -0.048 4.071 4.120 -0.000 0.000 0.268 328 V C 0.633 176.872 176.094 0.243 0.000 1.168 328 V CA -0.167 62.227 62.300 0.155 0.000 1.156 328 V CB -1.203 30.688 31.823 0.114 0.000 0.785 328 V HN 0.265 nan 8.190 nan 0.000 0.487 329 W N 2.922 124.292 121.300 0.116 0.000 2.550 329 W HA 0.013 4.673 4.660 -0.000 0.000 0.339 329 W C 1.057 177.717 176.519 0.235 0.000 1.174 329 W CA 1.426 58.866 57.345 0.159 0.000 1.243 329 W CB -1.029 28.503 29.460 0.121 0.000 1.172 329 W HN 0.598 nan 8.180 nan 0.000 0.566 330 H N 2.308 121.120 119.070 -0.431 0.000 2.791 330 H HA -0.222 4.334 4.556 -0.000 0.000 0.302 330 H C 0.363 175.369 175.328 -0.537 0.000 1.198 330 H CA 0.829 56.505 56.048 -0.620 0.000 1.145 330 H CB -1.530 27.605 29.762 -1.044 0.000 1.385 330 H HN 0.478 nan 8.280 nan 0.000 0.409 331 T N -3.787 110.652 114.554 -0.192 0.000 2.865 331 T HA 0.436 4.786 4.350 -0.000 0.000 0.294 331 T C 1.139 175.803 174.700 -0.059 0.000 1.119 331 T CA -1.155 60.787 62.100 -0.263 0.000 1.007 331 T CB 1.682 70.493 68.868 -0.097 0.000 1.225 331 T HN -0.004 nan 8.240 nan 0.000 0.515 332 M N 0.803 120.340 119.600 -0.104 0.000 2.460 332 M HA 0.022 4.501 4.480 -0.000 0.000 0.263 332 M C 0.763 177.064 176.300 0.003 0.000 1.071 332 M CA 0.914 56.214 55.300 -0.001 0.000 1.096 332 M CB -1.199 31.388 32.600 -0.022 0.000 1.408 332 M HN 0.649 nan 8.290 nan 0.000 0.463 333 D N 0.393 120.794 120.400 0.002 0.000 2.363 333 D HA -0.074 4.566 4.640 -0.000 0.000 0.226 333 D C 0.385 176.698 176.300 0.021 0.000 1.020 333 D CA 0.550 54.557 54.000 0.011 0.000 0.892 333 D CB -0.218 40.593 40.800 0.018 0.000 0.900 333 D HN 0.270 nan 8.370 nan 0.000 0.531 334 D N 1.512 121.933 120.400 0.035 0.000 2.671 334 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 334 D C -0.069 176.168 176.300 -0.105 0.000 1.102 334 D CA -0.187 53.819 54.000 0.010 0.000 1.044 334 D CB -0.612 40.248 40.800 0.099 0.000 1.113 334 D HN 0.128 nan 8.370 nan 0.000 0.480 335 N N -0.689 117.975 118.700 -0.061 0.000 3.091 335 N HA 0.162 4.901 4.740 -0.000 0.000 0.329 335 N C 0.865 176.354 175.510 -0.035 0.000 1.430 335 N CA -0.757 52.245 53.050 -0.079 0.000 0.755 335 N CB 0.454 38.909 38.487 -0.053 0.000 1.626 335 N HN -0.006 nan 8.380 nan 0.000 0.614 336 E N -0.556 119.634 120.200 -0.016 0.000 2.072 336 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 336 E C 1.157 177.844 176.600 0.144 0.000 0.985 336 E CA 1.143 57.575 56.400 0.052 0.000 0.801 336 E CB -0.037 29.711 29.700 0.081 0.000 0.750 336 E HN 0.752 nan 8.360 nan 0.000 0.452 337 E N -0.132 120.125 120.200 0.095 0.000 2.268 337 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 337 E C 1.193 177.845 176.600 0.087 0.000 0.995 337 E CA 0.783 57.239 56.400 0.094 0.000 0.836 337 E CB -0.107 29.627 29.700 0.057 0.000 0.763 337 E HN 0.171 nan 8.360 nan 0.000 0.491 338 N N 0.648 119.391 118.700 0.073 0.000 2.336 338 N HA 0.142 4.882 4.740 -0.000 0.000 0.189 338 N C 0.241 175.804 175.510 0.087 0.000 1.113 338 N CA 0.126 53.216 53.050 0.067 0.000 0.858 338 N CB 0.369 38.885 38.487 0.049 0.000 0.970 338 N HN 0.214 nan 8.380 nan 0.000 0.471 339 L N 0.367 121.668 121.223 0.131 0.000 2.453 339 L HA 0.169 4.509 4.340 -0.000 0.000 0.261 339 L C 0.210 177.207 176.870 0.211 0.000 1.179 339 L CA -0.235 54.706 54.840 0.168 0.000 0.813 339 L CB 0.489 42.679 42.059 0.218 0.000 1.110 339 L HN -0.086 nan 8.230 nan 0.000 0.466 340 D N -0.312 120.202 120.400 0.191 0.000 2.453 340 D HA 0.108 4.748 4.640 -0.000 0.000 0.238 340 D C 0.720 177.138 176.300 0.197 0.000 1.088 340 D CA -0.358 53.735 54.000 0.155 0.000 0.854 340 D CB 1.222 42.081 40.800 0.098 0.000 1.076 340 D HN 0.546 nan 8.370 nan 0.000 0.533 341 E N 1.722 122.016 120.200 0.157 0.000 2.065 341 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 341 E C 1.134 177.815 176.600 0.135 0.000 1.016 341 E CA 1.650 58.119 56.400 0.114 0.000 0.818 341 E CB 0.229 29.845 29.700 -0.141 0.000 0.749 341 E HN 0.427 nan 8.360 nan 0.000 0.453 342 S N -0.557 115.204 115.700 0.101 0.000 2.371 342 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 342 S C 2.005 176.700 174.600 0.159 0.000 1.029 342 S CA 1.349 59.620 58.200 0.119 0.000 0.978 342 S CB -0.280 62.990 63.200 0.116 0.000 0.833 342 S HN 0.369 nan 8.310 nan 0.000 0.466 343 T N 2.719 117.362 114.554 0.149 0.000 2.720 343 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 343 T C 1.730 176.465 174.700 0.059 0.000 1.037 343 T CA 1.217 63.377 62.100 0.100 0.000 1.144 343 T CB -0.425 68.440 68.868 -0.005 0.000 0.864 343 T HN 0.308 nan 8.240 nan 0.000 0.444 344 I N 1.038 121.670 120.570 0.103 0.000 2.252 344 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 344 I C 2.531 178.720 176.117 0.120 0.000 1.102 344 I CA 1.150 62.514 61.300 0.106 0.000 1.385 344 I CB -0.354 37.741 38.000 0.159 0.000 1.064 344 I HN 0.133 nan 8.210 nan 0.000 0.414 345 D N 1.249 121.736 120.400 0.145 0.000 2.103 345 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 345 D C 1.900 178.273 176.300 0.121 0.000 0.997 345 D CA 1.637 55.713 54.000 0.127 0.000 0.833 345 D CB -0.207 40.663 40.800 0.116 0.000 0.961 345 D HN 0.177 nan 8.370 nan 0.000 0.447 346 N N -0.048 118.741 118.700 0.147 0.000 2.061 346 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 346 N C 2.097 177.716 175.510 0.182 0.000 1.030 346 N CA 0.725 53.881 53.050 0.177 0.000 0.856 346 N CB -0.529 38.134 38.487 0.293 0.000 1.023 346 N HN 0.321 nan 8.380 nan 0.000 0.424 347 L N 0.716 122.029 121.223 0.150 0.000 2.156 347 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 347 L C 1.915 178.843 176.870 0.097 0.000 1.095 347 L CA 0.645 55.563 54.840 0.130 0.000 0.770 347 L CB -0.375 41.709 42.059 0.042 0.000 0.914 347 L HN 0.088 nan 8.230 nan 0.000 0.439 348 N N 0.578 119.329 118.700 0.086 0.000 2.043 348 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 348 N C 1.757 177.315 175.510 0.080 0.000 1.037 348 N CA 1.359 54.454 53.050 0.074 0.000 0.851 348 N CB -0.136 38.400 38.487 0.081 0.000 1.027 348 N HN 0.257 nan 8.380 nan 0.000 0.422 349 K N 0.469 120.921 120.400 0.088 0.000 2.020 349 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 349 K C 2.126 178.779 176.600 0.089 0.000 1.050 349 K CA 1.201 57.537 56.287 0.083 0.000 0.929 349 K CB -0.292 32.254 32.500 0.077 0.000 0.714 349 K HN 0.197 nan 8.250 nan 0.000 0.443 350 I N 0.676 121.307 120.570 0.102 0.000 2.226 350 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 350 I C 2.341 178.510 176.117 0.087 0.000 1.100 350 I CA 0.692 62.052 61.300 0.100 0.000 1.374 350 I CB -0.189 37.895 38.000 0.139 0.000 1.057 350 I HN 0.127 nan 8.210 nan 0.000 0.413 351 L N 0.456 121.717 121.223 0.063 0.000 2.072 351 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 351 L C 2.486 179.430 176.870 0.123 0.000 1.079 351 L CA 1.810 56.675 54.840 0.041 0.000 0.752 351 L CB -0.611 41.444 42.059 -0.008 0.000 0.906 351 L HN 0.189 nan 8.230 nan 0.000 0.436 352 Q N -1.200 118.661 119.800 0.102 0.000 2.050 352 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 352 Q C 2.172 178.246 176.000 0.122 0.000 0.980 352 Q CA 2.058 57.925 55.803 0.107 0.000 0.840 352 Q CB -0.258 28.532 28.738 0.086 0.000 0.898 352 Q HN 0.451 nan 8.270 nan 0.000 0.424 353 V N 0.647 120.633 119.914 0.119 0.000 2.282 353 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 353 V C 1.904 178.084 176.094 0.145 0.000 1.057 353 V CA 2.101 64.469 62.300 0.113 0.000 1.032 353 V CB -0.678 31.204 31.823 0.098 0.000 0.645 353 V HN 0.378 nan 8.190 nan 0.000 0.447 354 F N 0.539 120.511 119.950 0.036 0.000 2.126 354 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 354 F C 2.196 178.049 175.800 0.088 0.000 1.096 354 F CA 1.978 60.011 58.000 0.054 0.000 1.255 354 F CB -0.177 38.817 39.000 -0.010 0.000 0.997 354 F HN -0.032 nan 8.300 nan 0.000 0.479 355 V N 0.766 120.856 119.914 0.293 0.000 2.427 355 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 355 V C 2.426 178.584 176.094 0.107 0.000 1.051 355 V CA 1.678 64.088 62.300 0.183 0.000 1.048 355 V CB -0.639 31.286 31.823 0.171 0.000 0.666 355 V HN 0.395 nan 8.190 nan 0.000 0.456 356 L N -0.303 120.979 121.223 0.098 0.000 2.131 356 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 356 L C 2.542 179.457 176.870 0.075 0.000 1.092 356 L CA 1.635 56.523 54.840 0.081 0.000 0.759 356 L CB -0.457 41.644 42.059 0.068 0.000 0.903 356 L HN 0.446 nan 8.230 nan 0.000 0.435 357 E N -1.243 118.980 120.200 0.039 0.000 2.122 357 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 357 E C 1.963 178.626 176.600 0.104 0.000 0.977 357 E CA 0.719 57.133 56.400 0.023 0.000 0.820 357 E CB -0.038 29.643 29.700 -0.032 0.000 0.770 357 E HN 0.412 nan 8.360 nan 0.000 0.462 358 Y N 1.229 121.464 120.300 -0.108 0.000 2.181 358 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 358 Y C 1.844 177.856 175.900 0.188 0.000 1.146 358 Y CA 1.277 59.345 58.100 -0.053 0.000 1.164 358 Y CB 0.158 38.366 38.460 -0.420 0.000 0.982 358 Y HN -0.063 nan 8.280 nan 0.000 0.515 359 L N -0.833 120.561 121.223 0.285 0.000 2.558 359 L HA -0.012 4.328 4.340 -0.000 0.000 0.225 359 L C -0.086 176.897 176.870 0.187 0.000 1.128 359 L CA 0.456 55.400 54.840 0.173 0.000 0.868 359 L CB -0.594 41.531 42.059 0.110 0.000 1.006 359 L HN 0.319 nan 8.230 nan 0.000 0.454 360 H N -0.509 118.587 119.070 0.043 0.000 2.827 360 H HA -0.125 4.431 4.556 0.000 0.000 0.330 360 H C -0.183 175.151 175.328 0.011 0.000 1.236 360 H CA -0.284 55.771 56.048 0.011 0.000 1.165 360 H CB -1.590 28.175 29.762 0.006 0.000 1.532 360 H HN 0.290 nan 8.280 nan 0.000 0.434 361 L N 0.000 121.294 121.223 0.119 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 361 L CA 0.000 54.881 54.840 0.069 0.000 0.813 361 L CB 0.000 42.094 42.059 0.059 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502