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 3cx7_1_A DATA FIRST_RESID 47 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGQDF DQRAREEFRP TIYSNVIKGM DATA SEQUENCE RVLVDAREKL HIPWGDNKNQ LHGDKLMAFD TRAPMAAQGM VETRVFLQYL DATA SEQUENCE PAIRALWEDS GIQNAYDRRR EFQLGESVKY FLDNLDKLGV PDYIPSQQDI DATA SEQUENCE LLARRPTKGI HEYDFEIKNV PFKMVDVGGQ RSERKRWFEC FDSVTSILFL DATA SEQUENCE VSSSEFDQVL MEDRQTNRLT ESLNIFETIV NNRVFSNVSI ILFLNKTDLL DATA SEQUENCE EEKVQVVSIK DYFLEFEGDP HCLRDVQKFL VECFRGKRRD XXXXPLYHHF DATA SEQUENCE TTAINTENIR LVFRDVKDTI LHD 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.208 176.300 -0.154 0.000 0.893 47 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 47 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 48 L N 2.346 123.474 121.223 -0.159 0.000 2.334 48 L HA 0.495 4.811 4.340 -0.040 0.000 0.277 48 L C -0.510 176.201 176.870 -0.265 0.000 1.075 48 L CA -0.323 54.386 54.840 -0.218 0.000 0.804 48 L CB 1.698 43.656 42.059 -0.168 0.000 1.174 48 L HN -0.158 nan 8.230 nan 0.000 0.438 49 V N 5.465 125.120 119.914 -0.432 0.000 2.339 49 V HA 0.262 4.357 4.120 -0.040 0.000 0.261 49 V C 0.253 176.183 176.094 -0.274 0.000 1.058 49 V CA -0.465 61.566 62.300 -0.449 0.000 0.897 49 V CB 0.315 31.598 31.823 -0.900 0.000 1.052 49 V HN 0.728 nan 8.190 nan 0.000 0.480 50 K N 5.734 126.052 120.400 -0.137 0.000 2.211 50 K HA 0.616 4.911 4.320 -0.040 0.000 0.275 50 K C -0.939 175.662 176.600 0.002 0.000 1.024 50 K CA -0.461 55.793 56.287 -0.056 0.000 0.887 50 K CB 0.855 33.325 32.500 -0.051 0.000 1.084 50 K HN 0.584 nan 8.250 nan 0.000 0.463 51 I N 5.768 126.377 120.570 0.065 0.000 2.436 51 I HA 0.268 4.414 4.170 -0.040 0.000 0.289 51 I C -0.620 175.517 176.117 0.033 0.000 1.010 51 I CA -0.880 60.473 61.300 0.088 0.000 1.098 51 I CB 1.661 39.804 38.000 0.239 0.000 1.266 51 I HN 0.474 nan 8.210 nan 0.000 0.434 52 L N 6.806 127.998 121.223 -0.051 0.000 2.295 52 L HA 0.510 4.826 4.340 -0.040 0.000 0.285 52 L C -0.692 176.074 176.870 -0.174 0.000 1.035 52 L CA -0.740 54.015 54.840 -0.141 0.000 0.806 52 L CB 1.490 43.407 42.059 -0.236 0.000 1.214 52 L HN 0.452 nan 8.230 nan 0.000 0.426 53 L N 6.139 127.246 121.223 -0.193 0.000 2.255 53 L HA 0.487 4.803 4.340 -0.040 0.000 0.289 53 L C -0.491 176.155 176.870 -0.373 0.000 1.046 53 L CA -0.237 54.464 54.840 -0.232 0.000 0.816 53 L CB 0.909 42.893 42.059 -0.126 0.000 1.197 53 L HN 0.481 nan 8.230 nan 0.000 0.427 54 L N 2.639 123.619 121.223 -0.405 0.000 2.301 54 L HA 1.005 5.321 4.340 -0.040 0.000 0.264 54 L C 0.198 176.730 176.870 -0.564 0.000 1.016 54 L CA -0.827 53.654 54.840 -0.599 0.000 0.821 54 L CB 2.209 43.959 42.059 -0.514 0.000 1.346 54 L HN 0.681 nan 8.230 nan 0.000 0.429 55 G N 0.011 108.554 108.800 -0.429 0.000 2.352 55 G HA2 0.430 4.366 3.960 -0.040 0.000 0.303 55 G HA3 0.430 4.366 3.960 -0.040 0.000 0.303 55 G C -1.161 173.778 174.900 0.065 0.000 1.593 55 G CA -0.260 44.535 45.100 -0.508 0.000 0.963 55 G HN 0.820 nan 8.290 nan 0.000 0.685 56 A N -0.106 122.779 122.820 0.109 0.000 2.433 56 A HA 0.689 4.985 4.320 -0.040 0.000 0.250 56 A C 1.493 179.151 177.584 0.123 0.000 1.113 56 A CA 0.915 53.064 52.037 0.188 0.000 0.794 56 A CB -0.217 18.883 19.000 0.168 0.000 1.067 56 A HN 2.398 nan 8.150 nan 0.000 0.510 57 G N -1.440 107.430 108.800 0.117 0.000 2.414 57 G HA2 0.396 4.332 3.960 -0.040 0.000 0.236 57 G HA3 0.396 4.332 3.960 -0.040 0.000 0.236 57 G C 0.143 175.072 174.900 0.049 0.000 1.293 57 G CA 0.539 45.690 45.100 0.084 0.000 0.869 57 G HN 1.005 nan 8.290 nan 0.000 0.556 58 E N -0.186 120.035 120.200 0.035 0.000 2.791 58 E HA -0.294 4.031 4.350 -0.040 0.000 0.271 58 E C 1.622 178.223 176.600 0.001 0.000 1.044 58 E CA 0.721 57.130 56.400 0.016 0.000 0.814 58 E CB -1.641 28.067 29.700 0.013 0.000 1.400 58 E HN 0.655 nan 8.360 nan 0.000 0.423 59 S N -1.052 114.642 115.700 -0.009 0.000 2.527 59 S HA 0.267 4.713 4.470 -0.040 0.000 0.222 59 S C 1.549 176.133 174.600 -0.026 0.000 0.985 59 S CA 0.442 58.623 58.200 -0.033 0.000 0.921 59 S CB 0.940 64.087 63.200 -0.089 0.000 0.772 59 S HN 0.963 nan 8.310 nan 0.000 0.529 60 G N 1.212 110.005 108.800 -0.012 0.000 2.145 60 G HA2 -0.186 3.750 3.960 -0.040 0.000 0.145 60 G HA3 -0.186 3.750 3.960 -0.040 0.000 0.145 60 G C 0.581 175.505 174.900 0.040 0.000 1.017 60 G CA 0.125 45.231 45.100 0.010 0.000 0.682 60 G HN 0.434 nan 8.290 nan 0.000 0.504 61 K N 0.504 120.910 120.400 0.010 0.000 1.985 61 K HA -0.024 4.271 4.320 -0.040 0.000 0.210 61 K C 2.592 179.236 176.600 0.074 0.000 1.047 61 K CA 1.731 58.032 56.287 0.024 0.000 0.932 61 K CB -0.272 32.205 32.500 -0.038 0.000 0.716 61 K HN 0.262 nan 8.250 nan 0.000 0.439 62 S N 0.507 116.224 115.700 0.028 0.000 2.419 62 S HA -0.108 4.338 4.470 -0.040 0.000 0.233 62 S C 1.924 176.525 174.600 0.002 0.000 1.016 62 S CA 1.539 59.745 58.200 0.010 0.000 0.974 62 S CB -0.293 62.897 63.200 -0.016 0.000 0.786 62 S HN 0.353 nan 8.310 nan 0.000 0.492 63 T N 1.456 116.014 114.554 0.007 0.000 2.777 63 T HA -0.009 4.317 4.350 -0.040 0.000 0.266 63 T C 1.404 176.088 174.700 -0.025 0.000 1.040 63 T CA 0.882 62.959 62.100 -0.038 0.000 1.141 63 T CB -0.385 68.459 68.868 -0.040 0.000 0.868 63 T HN 0.412 nan 8.240 nan 0.000 0.444 64 F N 1.624 121.531 119.950 -0.072 0.000 2.102 64 F HA -0.018 4.487 4.527 -0.036 0.000 0.298 64 F C 2.062 177.794 175.800 -0.114 0.000 1.105 64 F CA 0.868 58.830 58.000 -0.064 0.000 1.239 64 F CB -0.454 38.560 39.000 0.024 0.000 0.991 64 F HN 0.023 nan 8.300 nan 0.000 0.474 65 L N 0.341 121.573 121.223 0.015 0.000 2.013 65 L HA -0.309 4.006 4.340 -0.040 0.000 0.212 65 L C 2.393 179.098 176.870 -0.275 0.000 1.073 65 L CA 2.069 56.850 54.840 -0.098 0.000 0.753 65 L CB -0.629 41.422 42.059 -0.013 0.000 0.890 65 L HN 0.201 nan 8.230 nan 0.000 0.432 66 K N -0.931 119.360 120.400 -0.182 0.000 2.103 66 K HA -0.210 4.086 4.320 -0.040 0.000 0.207 66 K C 2.045 178.528 176.600 -0.196 0.000 1.048 66 K CA 1.113 57.333 56.287 -0.111 0.000 0.930 66 K CB -0.063 32.355 32.500 -0.138 0.000 0.716 66 K HN 0.387 nan 8.250 nan 0.000 0.444 67 Q N 0.074 119.669 119.800 -0.342 0.000 2.084 67 Q HA -0.082 4.233 4.340 -0.040 0.000 0.202 67 Q C 2.126 177.795 176.000 -0.551 0.000 0.978 67 Q CA 1.142 56.688 55.803 -0.428 0.000 0.844 67 Q CB -0.111 28.316 28.738 -0.518 0.000 0.898 67 Q HN 0.364 nan 8.270 nan 0.000 0.426 68 M N -0.011 119.161 119.600 -0.713 0.000 2.149 68 M HA -0.167 4.288 4.480 -0.040 0.000 0.261 68 M C 2.134 178.076 176.300 -0.597 0.000 1.064 68 M CA 1.413 56.218 55.300 -0.824 0.000 1.102 68 M CB -0.879 31.160 32.600 -0.933 0.000 1.369 68 M HN 0.174 nan 8.290 nan 0.000 0.408 69 R N 0.491 120.684 120.500 -0.512 0.000 2.090 69 R HA -0.040 4.276 4.340 -0.040 0.000 0.228 69 R C 2.051 178.181 176.300 -0.284 0.000 1.110 69 R CA 1.069 56.920 56.100 -0.414 0.000 0.973 69 R CB -0.110 29.773 30.300 -0.696 0.000 0.869 69 R HN 0.309 nan 8.270 nan 0.000 0.440 70 I N 0.268 120.706 120.570 -0.220 0.000 2.286 70 I HA -0.223 3.923 4.170 -0.040 0.000 0.245 70 I C 1.978 177.952 176.117 -0.238 0.000 1.104 70 I CA 1.153 62.361 61.300 -0.153 0.000 1.397 70 I CB -0.031 37.910 38.000 -0.098 0.000 1.072 70 I HN 0.200 nan 8.210 nan 0.000 0.417 71 I N -0.556 119.788 120.570 -0.378 0.000 2.480 71 I HA -0.172 3.974 4.170 -0.040 0.000 0.251 71 I C 1.978 177.725 176.117 -0.616 0.000 1.124 71 I CA 1.027 62.010 61.300 -0.529 0.000 1.444 71 I CB -0.202 37.355 38.000 -0.739 0.000 1.098 71 I HN 0.275 nan 8.210 nan 0.000 0.428 72 H N -0.467 118.441 119.070 -0.270 0.000 3.046 72 H HA 0.362 4.887 4.556 -0.051 0.000 0.262 72 H C 1.037 176.317 175.328 -0.080 0.000 1.044 72 H CA 0.455 56.398 56.048 -0.173 0.000 1.209 72 H CB 0.713 30.329 29.762 -0.243 0.000 1.507 72 H HN 0.248 nan 8.280 nan 0.000 0.507 73 G N 0.566 109.356 108.800 -0.017 0.000 3.039 73 G HA2 0.071 4.007 3.960 -0.040 0.000 0.159 73 G HA3 0.071 4.007 3.960 -0.040 0.000 0.159 73 G C 0.860 175.747 174.900 -0.022 0.000 1.284 73 G CA -0.228 44.904 45.100 0.054 0.000 0.996 73 G HN 0.125 nan 8.290 nan 0.000 0.592 74 Q N -0.033 119.744 119.800 -0.039 0.000 2.444 74 Q HA 0.065 4.381 4.340 -0.040 0.000 0.206 74 Q C 0.307 176.212 176.000 -0.157 0.000 0.948 74 Q CA 1.056 56.808 55.803 -0.086 0.000 0.946 74 Q CB -0.231 28.462 28.738 -0.076 0.000 1.027 74 Q HN 0.561 nan 8.270 nan 0.000 0.513 75 D N -0.197 120.061 120.400 -0.237 0.000 4.160 75 D HA -0.224 4.392 4.640 -0.040 0.000 0.291 75 D C -1.459 174.585 176.300 -0.427 0.000 2.226 75 D CA 0.801 54.664 54.000 -0.228 0.000 1.157 75 D CB -0.882 39.869 40.800 -0.082 0.000 1.020 75 D HN 0.191 nan 8.370 nan 0.000 1.219 76 F N 1.221 121.119 119.950 -0.086 0.000 2.434 76 F HA 0.264 4.795 4.527 0.006 0.000 0.355 76 F C 0.425 176.194 175.800 -0.052 0.000 1.115 76 F CA -0.783 57.180 58.000 -0.061 0.000 1.010 76 F CB 1.191 40.140 39.000 -0.085 0.000 1.234 76 F HN 0.103 nan 8.300 nan 0.000 0.439 77 D N 0.977 121.420 120.400 0.071 0.000 2.384 77 D HA 0.061 4.676 4.640 -0.040 0.000 0.244 77 D C 1.004 177.336 176.300 0.055 0.000 1.251 77 D CA -0.301 53.724 54.000 0.041 0.000 0.961 77 D CB 0.661 41.466 40.800 0.009 0.000 1.116 77 D HN 0.575 nan 8.370 nan 0.000 0.484 78 Q N -0.880 118.931 119.800 0.018 0.000 2.077 78 Q HA -0.276 4.039 4.340 -0.040 0.000 0.206 78 Q C 2.016 178.018 176.000 0.004 0.000 0.989 78 Q CA 1.863 57.665 55.803 -0.003 0.000 0.853 78 Q CB -0.284 28.443 28.738 -0.019 0.000 0.907 78 Q HN 0.461 nan 8.270 nan 0.000 0.418 79 R N 1.043 121.549 120.500 0.011 0.000 2.091 79 R HA -0.138 4.177 4.340 -0.040 0.000 0.238 79 R C 1.991 178.314 176.300 0.039 0.000 1.136 79 R CA 1.810 57.917 56.100 0.011 0.000 0.959 79 R CB -0.759 29.545 30.300 0.007 0.000 0.856 79 R HN 0.238 nan 8.270 nan 0.000 0.437 80 A N 0.632 123.503 122.820 0.086 0.000 1.930 80 A HA -0.092 4.204 4.320 -0.040 0.000 0.217 80 A C 2.156 179.904 177.584 0.273 0.000 1.175 80 A CA 1.445 53.590 52.037 0.179 0.000 0.627 80 A CB -0.413 18.733 19.000 0.244 0.000 0.815 80 A HN 0.387 nan 8.150 nan 0.000 0.443 81 R N -0.321 120.289 120.500 0.184 0.000 2.115 81 R HA -0.066 4.250 4.340 -0.040 0.000 0.226 81 R C 1.849 178.191 176.300 0.070 0.000 1.100 81 R CA 1.238 57.412 56.100 0.122 0.000 0.980 81 R CB -0.283 29.994 30.300 -0.039 0.000 0.875 81 R HN 0.669 nan 8.270 nan 0.000 0.445 82 E N 0.894 121.090 120.200 -0.007 0.000 2.204 82 E HA -0.179 4.147 4.350 -0.040 0.000 0.195 82 E C 1.581 178.140 176.600 -0.069 0.000 0.990 82 E CA 0.733 57.085 56.400 -0.080 0.000 0.821 82 E CB 0.023 29.679 29.700 -0.073 0.000 0.750 82 E HN 0.384 nan 8.360 nan 0.000 0.477 83 E N -0.260 119.919 120.200 -0.035 0.000 2.333 83 E HA -0.141 4.185 4.350 -0.040 0.000 0.198 83 E C 1.145 177.600 176.600 -0.241 0.000 1.007 83 E CA 0.554 56.872 56.400 -0.137 0.000 0.845 83 E CB 0.020 29.615 29.700 -0.175 0.000 0.766 83 E HN 0.262 nan 8.360 nan 0.000 0.507 84 F N 0.039 119.888 119.950 -0.168 0.000 2.743 84 F HA 0.086 4.583 4.527 -0.050 0.000 0.297 84 F C 2.299 177.926 175.800 -0.287 0.000 1.131 84 F CA 0.158 58.036 58.000 -0.203 0.000 1.426 84 F CB 0.047 38.919 39.000 -0.213 0.000 1.116 84 F HN -0.113 nan 8.300 nan 0.000 0.583 85 R N 1.055 121.441 120.500 -0.189 0.000 2.094 85 R HA -0.178 4.138 4.340 -0.040 0.000 0.239 85 R C -0.716 175.271 176.300 -0.523 0.000 1.137 85 R CA 2.026 57.855 56.100 -0.451 0.000 0.943 85 R CB -1.455 28.578 30.300 -0.444 0.000 0.850 85 R HN 0.118 nan 8.270 nan 0.000 0.433 86 P HA -0.106 nan 4.420 nan 0.000 0.216 86 P C 0.997 178.219 177.300 -0.131 0.000 1.153 86 P CA 1.767 64.784 63.100 -0.139 0.000 0.858 86 P CB -0.094 31.559 31.700 -0.077 0.000 0.789 87 T N -0.629 113.833 114.554 -0.153 0.000 2.746 87 T HA -0.109 4.216 4.350 -0.040 0.000 0.267 87 T C 1.773 176.369 174.700 -0.173 0.000 1.039 87 T CA 1.106 63.137 62.100 -0.115 0.000 1.142 87 T CB -0.892 67.930 68.868 -0.077 0.000 0.866 87 T HN 0.060 nan 8.240 nan 0.000 0.444 88 I N -0.099 120.289 120.570 -0.304 0.000 2.226 88 I HA -0.176 3.970 4.170 -0.040 0.000 0.245 88 I C 2.171 178.031 176.117 -0.427 0.000 1.100 88 I CA 1.295 62.268 61.300 -0.544 0.000 1.374 88 I CB -0.314 37.271 38.000 -0.691 0.000 1.057 88 I HN 0.218 nan 8.210 nan 0.000 0.413 89 Y N 0.030 120.067 120.300 -0.438 0.000 2.242 89 Y HA -0.205 4.323 4.550 -0.037 0.000 0.291 89 Y C 2.977 178.749 175.900 -0.214 0.000 1.137 89 Y CA 1.071 58.869 58.100 -0.503 0.000 1.181 89 Y CB -1.178 36.974 38.460 -0.514 0.000 0.989 89 Y HN 0.148 nan 8.280 nan 0.000 0.527 90 S N -0.033 115.666 115.700 -0.001 0.000 2.368 90 S HA -0.181 4.265 4.470 -0.040 0.000 0.224 90 S C 1.840 176.417 174.600 -0.038 0.000 1.029 90 S CA 1.431 59.626 58.200 -0.007 0.000 0.988 90 S CB -0.488 62.722 63.200 0.018 0.000 0.838 90 S HN 0.606 nan 8.310 nan 0.000 0.462 91 N N 0.154 118.816 118.700 -0.064 0.000 2.094 91 N HA -0.122 4.594 4.740 -0.040 0.000 0.191 91 N C 1.693 177.195 175.510 -0.014 0.000 1.023 91 N CA 1.613 54.646 53.050 -0.029 0.000 0.857 91 N CB -0.212 38.250 38.487 -0.041 0.000 1.013 91 N HN 0.244 nan 8.380 nan 0.000 0.426 92 V N 1.565 121.455 119.914 -0.040 0.000 2.307 92 V HA -0.178 3.918 4.120 -0.040 0.000 0.245 92 V C 2.135 178.202 176.094 -0.045 0.000 1.045 92 V CA 1.359 63.656 62.300 -0.006 0.000 1.024 92 V CB -0.370 31.495 31.823 0.071 0.000 0.651 92 V HN 0.291 nan 8.190 nan 0.000 0.449 93 I N -0.405 120.102 120.570 -0.105 0.000 2.202 93 I HA -0.223 3.923 4.170 -0.040 0.000 0.242 93 I C 2.558 178.522 176.117 -0.255 0.000 1.091 93 I CA 1.594 62.710 61.300 -0.307 0.000 1.368 93 I CB -0.387 37.195 38.000 -0.697 0.000 1.058 93 I HN 0.264 nan 8.210 nan 0.000 0.410 94 K N 0.707 121.012 120.400 -0.159 0.000 2.097 94 K HA -0.085 4.211 4.320 -0.040 0.000 0.205 94 K C 2.156 178.755 176.600 -0.002 0.000 1.050 94 K CA 1.333 57.590 56.287 -0.050 0.000 0.938 94 K CB -0.415 32.092 32.500 0.012 0.000 0.718 94 K HN 0.419 nan 8.250 nan 0.000 0.442 95 G N 1.551 110.354 108.800 0.005 0.000 2.421 95 G HA2 -0.283 3.653 3.960 -0.040 0.000 0.216 95 G HA3 -0.283 3.653 3.960 -0.040 0.000 0.216 95 G C 1.466 176.398 174.900 0.052 0.000 1.171 95 G CA 0.845 45.974 45.100 0.050 0.000 0.775 95 G HN 0.154 nan 8.290 nan 0.000 0.543 96 M N 0.762 120.365 119.600 0.005 0.000 2.159 96 M HA 0.105 4.561 4.480 -0.040 0.000 0.263 96 M C 2.454 178.783 176.300 0.048 0.000 1.063 96 M CA 1.021 56.341 55.300 0.032 0.000 1.110 96 M CB -0.439 32.162 32.600 0.001 0.000 1.374 96 M HN 0.126 nan 8.290 nan 0.000 0.411 97 R N -1.020 119.486 120.500 0.011 0.000 2.081 97 R HA -0.098 4.217 4.340 -0.040 0.000 0.235 97 R C 2.079 178.392 176.300 0.022 0.000 1.131 97 R CA 1.711 57.826 56.100 0.025 0.000 0.960 97 R CB -0.939 29.371 30.300 0.018 0.000 0.856 97 R HN 0.322 nan 8.270 nan 0.000 0.436 98 V N 1.447 121.380 119.914 0.031 0.000 2.343 98 V HA -0.238 3.858 4.120 -0.040 0.000 0.247 98 V C 2.293 178.337 176.094 -0.084 0.000 1.051 98 V CA 1.408 63.708 62.300 0.000 0.000 1.036 98 V CB -0.431 31.455 31.823 0.105 0.000 0.654 98 V HN 0.170 nan 8.190 nan 0.000 0.451 99 L N 0.314 121.556 121.223 0.033 0.000 1.989 99 L HA -0.137 4.179 4.340 -0.040 0.000 0.211 99 L C 2.691 179.528 176.870 -0.056 0.000 1.071 99 L CA 2.355 57.220 54.840 0.042 0.000 0.749 99 L CB -1.199 40.981 42.059 0.203 0.000 0.890 99 L HN 0.376 nan 8.230 nan 0.000 0.431 100 V N -1.419 118.496 119.914 0.003 0.000 2.490 100 V HA -0.243 3.853 4.120 -0.040 0.000 0.250 100 V C 2.177 178.208 176.094 -0.104 0.000 1.061 100 V CA 2.253 64.542 62.300 -0.019 0.000 1.064 100 V CB -0.572 31.336 31.823 0.142 0.000 0.670 100 V HN 0.486 nan 8.190 nan 0.000 0.461 101 D N 0.482 120.817 120.400 -0.108 0.000 2.178 101 D HA -0.042 4.574 4.640 -0.040 0.000 0.202 101 D C 2.067 178.208 176.300 -0.264 0.000 0.974 101 D CA 1.647 55.561 54.000 -0.143 0.000 0.841 101 D CB -0.174 40.557 40.800 -0.115 0.000 0.953 101 D HN 0.607 nan 8.370 nan 0.000 0.478 102 A N 0.314 122.891 122.820 -0.405 0.000 1.897 102 A HA -0.095 4.200 4.320 -0.040 0.000 0.215 102 A C 2.247 179.603 177.584 -0.380 0.000 1.181 102 A CA 1.179 52.860 52.037 -0.592 0.000 0.620 102 A CB -0.552 17.705 19.000 -1.239 0.000 0.821 102 A HN 0.171 nan 8.150 nan 0.000 0.443 103 R N 0.128 120.438 120.500 -0.317 0.000 2.094 103 R HA -0.229 4.087 4.340 -0.040 0.000 0.239 103 R C 2.211 178.307 176.300 -0.339 0.000 1.137 103 R CA 2.127 58.033 56.100 -0.324 0.000 0.943 103 R CB -0.410 29.609 30.300 -0.468 0.000 0.850 103 R HN 0.754 nan 8.270 nan 0.000 0.433 104 E N 0.641 120.648 120.200 -0.322 0.000 2.012 104 E HA -0.234 4.092 4.350 -0.040 0.000 0.197 104 E C 1.837 178.249 176.600 -0.313 0.000 1.007 104 E CA 1.686 57.937 56.400 -0.249 0.000 0.816 104 E CB -0.017 29.594 29.700 -0.149 0.000 0.762 104 E HN 0.302 nan 8.360 nan 0.000 0.451 105 K N -0.026 120.181 120.400 -0.322 0.000 2.209 105 K HA -0.065 4.230 4.320 -0.040 0.000 0.204 105 K C 1.981 178.223 176.600 -0.597 0.000 1.048 105 K CA 0.843 56.883 56.287 -0.411 0.000 0.940 105 K CB -0.017 32.333 32.500 -0.249 0.000 0.729 105 K HN 0.279 nan 8.250 nan 0.000 0.451 106 L N 0.328 121.295 121.223 -0.427 0.000 2.592 106 L HA 0.060 4.376 4.340 -0.040 0.000 0.227 106 L C -0.378 176.347 176.870 -0.241 0.000 1.127 106 L CA -0.140 54.529 54.840 -0.286 0.000 0.884 106 L CB -0.434 41.550 42.059 -0.125 0.000 1.065 106 L HN 0.344 nan 8.230 nan 0.000 0.457 107 H N -0.375 118.646 119.070 -0.081 0.000 2.756 107 H HA -0.118 4.414 4.556 -0.040 0.000 0.315 107 H C 0.117 175.392 175.328 -0.087 0.000 1.210 107 H CA 0.518 56.519 56.048 -0.078 0.000 1.150 107 H CB -2.015 27.721 29.762 -0.043 0.000 1.463 107 H HN 0.322 nan 8.280 nan 0.000 0.427 108 I N 1.637 122.155 120.570 -0.087 0.000 2.396 108 I HA 0.200 4.346 4.170 -0.040 0.000 0.292 108 I C -1.639 174.389 176.117 -0.148 0.000 0.999 108 I CA -1.724 59.522 61.300 -0.089 0.000 1.310 108 I CB 1.264 39.198 38.000 -0.110 0.000 1.404 108 I HN -0.118 nan 8.210 nan 0.000 0.496 109 P HA 0.002 nan 4.420 nan 0.000 0.272 109 P C -1.133 176.142 177.300 -0.042 0.000 1.223 109 P CA -0.225 62.853 63.100 -0.037 0.000 0.784 109 P CB 0.395 32.115 31.700 0.033 0.000 0.923 110 W N 0.562 121.879 121.300 0.029 0.000 2.218 110 W HA 0.292 4.927 4.660 -0.041 0.000 0.326 110 W C 1.759 178.290 176.519 0.019 0.000 1.276 110 W CA 0.058 57.419 57.345 0.027 0.000 1.210 110 W CB 0.443 29.918 29.460 0.025 0.000 1.143 110 W HN 0.490 nan 8.180 nan 0.000 0.563 111 G N 0.873 109.876 108.800 0.338 0.000 2.484 111 G HA2 -0.130 3.805 3.960 -0.040 0.000 0.218 111 G HA3 -0.130 3.805 3.960 -0.040 0.000 0.218 111 G C -0.345 174.646 174.900 0.153 0.000 1.130 111 G CA 0.696 45.904 45.100 0.180 0.000 0.784 111 G HN 0.420 nan 8.290 nan 0.000 0.543 112 D N -1.397 119.116 120.400 0.188 0.000 2.688 112 D HA 0.101 4.717 4.640 -0.040 0.000 0.210 112 D C 0.462 176.724 176.300 -0.063 0.000 1.333 112 D CA -0.687 53.349 54.000 0.060 0.000 0.920 112 D CB 0.303 41.113 40.800 0.016 0.000 1.554 112 D HN -0.217 nan 8.370 nan 0.000 0.579 113 N N 2.401 121.055 118.700 -0.077 0.000 2.184 113 N HA -0.228 4.488 4.740 -0.040 0.000 0.190 113 N C 1.539 176.796 175.510 -0.421 0.000 1.011 113 N CA 1.485 54.383 53.050 -0.253 0.000 0.867 113 N CB -0.000 38.430 38.487 -0.095 0.000 0.993 113 N HN 0.561 nan 8.380 nan 0.000 0.433 114 K N 0.512 120.741 120.400 -0.286 0.000 2.281 114 K HA -0.010 4.286 4.320 -0.040 0.000 0.203 114 K C 1.007 177.350 176.600 -0.429 0.000 1.046 114 K CA 1.190 57.301 56.287 -0.294 0.000 0.938 114 K CB -0.254 32.138 32.500 -0.180 0.000 0.737 114 K HN 0.051 nan 8.250 nan 0.000 0.458 115 N N 0.807 119.183 118.700 -0.540 0.000 2.571 115 N HA -0.101 4.615 4.740 -0.040 0.000 0.189 115 N C 1.353 176.271 175.510 -0.988 0.000 1.154 115 N CA 0.748 53.446 53.050 -0.586 0.000 0.907 115 N CB 0.107 38.321 38.487 -0.456 0.000 0.977 115 N HN 0.459 nan 8.380 nan 0.000 0.449 116 Q N 0.994 120.156 119.800 -1.063 0.000 2.119 116 Q HA 0.033 4.349 4.340 -0.040 0.000 0.201 116 Q C 1.838 177.664 176.000 -0.290 0.000 0.972 116 Q CA 1.154 56.544 55.803 -0.688 0.000 0.847 116 Q CB -0.211 28.273 28.738 -0.424 0.000 0.903 116 Q HN 0.363 nan 8.270 nan 0.000 0.433 117 L N -0.383 120.637 121.223 -0.339 0.000 2.093 117 L HA -0.182 4.133 4.340 -0.040 0.000 0.208 117 L C 2.359 179.119 176.870 -0.184 0.000 1.085 117 L CA 1.110 55.797 54.840 -0.255 0.000 0.755 117 L CB -0.690 41.170 42.059 -0.332 0.000 0.904 117 L HN 0.363 nan 8.230 nan 0.000 0.435 118 H N -0.173 118.833 119.070 -0.106 0.000 2.395 118 H HA -0.013 4.519 4.556 -0.040 0.000 0.299 118 H C 2.294 177.650 175.328 0.046 0.000 1.070 118 H CA 1.236 57.262 56.048 -0.036 0.000 1.356 118 H CB -0.419 29.316 29.762 -0.045 0.000 1.401 118 H HN 0.322 nan 8.280 nan 0.000 0.524 119 G N 0.990 109.895 108.800 0.175 0.000 2.422 119 G HA2 -0.225 3.711 3.960 -0.040 0.000 0.218 119 G HA3 -0.225 3.711 3.960 -0.040 0.000 0.218 119 G C 1.333 176.355 174.900 0.203 0.000 1.146 119 G CA 0.820 46.090 45.100 0.284 0.000 0.769 119 G HN 0.322 nan 8.290 nan 0.000 0.547 120 D N 0.239 120.718 120.400 0.132 0.000 2.117 120 D HA -0.065 4.551 4.640 -0.040 0.000 0.198 120 D C 2.232 178.609 176.300 0.127 0.000 0.982 120 D CA 0.909 54.974 54.000 0.108 0.000 0.828 120 D CB -0.157 40.674 40.800 0.053 0.000 0.967 120 D HN 0.374 nan 8.370 nan 0.000 0.464 121 K N 0.352 120.830 120.400 0.130 0.000 2.032 121 K HA -0.140 4.155 4.320 -0.040 0.000 0.209 121 K C 2.181 178.967 176.600 0.309 0.000 1.048 121 K CA 0.800 57.187 56.287 0.165 0.000 0.927 121 K CB -0.138 32.428 32.500 0.110 0.000 0.712 121 K HN -0.013 nan 8.250 nan 0.000 0.441 122 L N 0.644 122.036 121.223 0.282 0.000 2.056 122 L HA -0.152 4.163 4.340 -0.040 0.000 0.207 122 L C 2.447 179.444 176.870 0.212 0.000 1.078 122 L CA 1.166 56.159 54.840 0.255 0.000 0.749 122 L CB -0.285 41.868 42.059 0.157 0.000 0.901 122 L HN 0.272 nan 8.230 nan 0.000 0.433 123 M N -1.113 118.595 119.600 0.180 0.000 2.279 123 M HA -0.083 4.373 4.480 -0.040 0.000 0.264 123 M C 2.272 178.669 176.300 0.162 0.000 1.062 123 M CA 1.430 56.819 55.300 0.148 0.000 1.099 123 M CB -1.379 31.292 32.600 0.118 0.000 1.394 123 M HN 0.299 nan 8.290 nan 0.000 0.426 124 A N -0.753 122.181 122.820 0.191 0.000 2.206 124 A HA -0.030 4.266 4.320 -0.040 0.000 0.211 124 A C 0.812 178.518 177.584 0.203 0.000 1.158 124 A CA -0.221 51.917 52.037 0.169 0.000 0.761 124 A CB -0.727 18.366 19.000 0.155 0.000 0.801 124 A HN 0.348 nan 8.150 nan 0.000 0.473 125 F N 1.437 121.444 119.950 0.096 0.000 2.504 125 F HA 0.257 4.760 4.527 -0.041 0.000 0.369 125 F C 0.098 175.902 175.800 0.005 0.000 1.082 125 F CA -1.007 57.010 58.000 0.028 0.000 1.216 125 F CB 0.424 39.321 39.000 -0.172 0.000 1.108 125 F HN 0.064 nan 8.300 nan 0.000 0.554 126 D N 4.632 124.771 120.400 -0.436 0.000 2.352 126 D HA 0.023 4.639 4.640 -0.040 0.000 0.245 126 D C 1.213 177.311 176.300 -0.335 0.000 1.224 126 D CA 0.164 53.994 54.000 -0.283 0.000 0.879 126 D CB 0.989 41.649 40.800 -0.233 0.000 1.057 126 D HN 0.704 nan 8.370 nan 0.000 0.491 127 T N 1.135 115.660 114.554 -0.048 0.000 3.118 127 T HA 0.014 4.340 4.350 -0.040 0.000 0.260 127 T C 1.413 176.118 174.700 0.008 0.000 1.139 127 T CA 0.453 62.591 62.100 0.063 0.000 1.085 127 T CB 0.068 69.022 68.868 0.143 0.000 0.934 127 T HN 0.287 nan 8.240 nan 0.000 0.518 128 R N 0.644 121.125 120.500 -0.033 0.000 2.334 128 R HA 0.536 4.852 4.340 -0.040 0.000 0.216 128 R C 1.140 177.415 176.300 -0.041 0.000 0.905 128 R CA 0.067 56.154 56.100 -0.022 0.000 1.064 128 R CB 0.166 30.459 30.300 -0.013 0.000 1.046 128 R HN 0.443 nan 8.270 nan 0.000 0.508 129 A N 2.060 124.829 122.820 -0.084 0.000 2.386 129 A HA 0.179 4.475 4.320 -0.040 0.000 0.246 129 A C -1.557 175.999 177.584 -0.046 0.000 1.089 129 A CA -1.108 50.880 52.037 -0.082 0.000 0.790 129 A CB 0.036 18.951 19.000 -0.141 0.000 1.042 129 A HN -0.074 nan 8.150 nan 0.000 0.497 130 P HA -0.259 nan 4.420 nan 0.000 0.210 130 P C 1.680 178.979 177.300 -0.002 0.000 1.151 130 P CA 2.105 65.198 63.100 -0.012 0.000 0.949 130 P CB -0.141 31.553 31.700 -0.010 0.000 0.786 131 M N -1.646 117.956 119.600 0.002 0.000 2.108 131 M HA -0.178 4.278 4.480 -0.040 0.000 0.261 131 M C 2.191 178.514 176.300 0.039 0.000 1.066 131 M CA 2.188 57.502 55.300 0.022 0.000 1.107 131 M CB -0.957 31.666 32.600 0.038 0.000 1.356 131 M HN -0.066 nan 8.290 nan 0.000 0.406 132 A N 0.345 123.188 122.820 0.038 0.000 1.933 132 A HA -0.044 4.252 4.320 -0.040 0.000 0.218 132 A C 2.366 179.986 177.584 0.059 0.000 1.175 132 A CA 1.809 53.897 52.037 0.085 0.000 0.628 132 A CB -0.855 18.181 19.000 0.060 0.000 0.814 132 A HN 0.512 nan 8.150 nan 0.000 0.444 133 A N 0.378 123.214 122.820 0.027 0.000 1.908 133 A HA -0.202 4.094 4.320 -0.040 0.000 0.218 133 A C 1.919 179.519 177.584 0.026 0.000 1.181 133 A CA 1.557 53.609 52.037 0.024 0.000 0.627 133 A CB -0.575 18.432 19.000 0.011 0.000 0.818 133 A HN 0.775 nan 8.150 nan 0.000 0.445 134 Q N -1.024 118.789 119.800 0.022 0.000 2.244 134 Q HA 0.401 4.716 4.340 -0.040 0.000 0.239 134 Q C 0.647 176.654 176.000 0.013 0.000 0.890 134 Q CA 0.118 55.929 55.803 0.015 0.000 0.964 134 Q CB -0.723 28.019 28.738 0.007 0.000 1.076 134 Q HN 0.843 nan 8.270 nan 0.000 0.447 135 G N 1.718 110.535 108.800 0.028 0.000 2.356 135 G HA2 -0.277 3.659 3.960 -0.040 0.000 0.296 135 G HA3 -0.277 3.659 3.960 -0.040 0.000 0.296 135 G C -0.213 174.697 174.900 0.018 0.000 1.022 135 G CA 0.694 45.810 45.100 0.027 0.000 0.961 135 G HN 0.470 nan 8.290 nan 0.000 0.510 136 M N -1.077 118.547 119.600 0.040 0.000 2.518 136 M HA 0.636 5.091 4.480 -0.040 0.000 0.300 136 M C -0.648 175.712 176.300 0.100 0.000 1.175 136 M CA -0.928 54.395 55.300 0.038 0.000 0.890 136 M CB 2.980 35.587 32.600 0.013 0.000 1.710 136 M HN -0.063 nan 8.290 nan 0.000 0.453 137 V N 1.499 121.485 119.914 0.121 0.000 2.668 137 V HA 0.276 4.371 4.120 -0.040 0.000 0.304 137 V C -0.476 175.754 176.094 0.227 0.000 1.071 137 V CA -0.878 61.543 62.300 0.202 0.000 0.894 137 V CB 2.252 34.214 31.823 0.233 0.000 1.008 137 V HN 0.832 nan 8.190 nan 0.000 0.425 138 E N 1.761 122.086 120.200 0.209 0.000 2.404 138 E HA 0.118 4.444 4.350 -0.040 0.000 0.261 138 E C 0.723 177.489 176.600 0.277 0.000 1.074 138 E CA 0.100 56.622 56.400 0.203 0.000 0.917 138 E CB 0.911 30.703 29.700 0.152 0.000 0.965 138 E HN 0.728 nan 8.360 nan 0.000 0.433 139 T N 2.007 116.730 114.554 0.283 0.000 2.708 139 T HA -0.205 4.121 4.350 -0.040 0.000 0.266 139 T C 1.841 176.656 174.700 0.191 0.000 1.037 139 T CA 1.754 64.038 62.100 0.307 0.000 1.146 139 T CB -0.149 68.905 68.868 0.311 0.000 0.865 139 T HN 0.549 nan 8.240 nan 0.000 0.435 140 R N 1.054 121.645 120.500 0.151 0.000 2.091 140 R HA -0.047 4.268 4.340 -0.040 0.000 0.238 140 R C 2.166 178.532 176.300 0.110 0.000 1.136 140 R CA 1.404 57.568 56.100 0.106 0.000 0.959 140 R CB -1.039 29.312 30.300 0.086 0.000 0.856 140 R HN 0.232 nan 8.270 nan 0.000 0.437 141 V N 0.913 120.927 119.914 0.166 0.000 2.427 141 V HA -0.181 3.915 4.120 -0.040 0.000 0.248 141 V C 2.141 178.387 176.094 0.253 0.000 1.051 141 V CA 1.714 64.155 62.300 0.236 0.000 1.048 141 V CB -0.755 31.251 31.823 0.304 0.000 0.666 141 V HN 0.309 nan 8.190 nan 0.000 0.456 142 F N 0.712 120.661 119.950 -0.002 0.000 2.134 142 F HA -0.165 4.340 4.527 -0.038 0.000 0.299 142 F C 1.973 177.681 175.800 -0.153 0.000 1.097 142 F CA 1.617 59.502 58.000 -0.192 0.000 1.264 142 F CB -0.263 38.311 39.000 -0.711 0.000 1.001 142 F HN 0.047 nan 8.300 nan 0.000 0.479 143 L N -0.168 120.934 121.223 -0.202 0.000 2.265 143 L HA -0.207 4.109 4.340 -0.040 0.000 0.215 143 L C 2.287 179.016 176.870 -0.236 0.000 1.117 143 L CA 1.113 55.798 54.840 -0.258 0.000 0.782 143 L CB -0.803 41.208 42.059 -0.081 0.000 0.914 143 L HN 0.273 nan 8.230 nan 0.000 0.441 144 Q N -1.109 118.598 119.800 -0.155 0.000 2.230 144 Q HA -0.141 4.175 4.340 -0.040 0.000 0.202 144 Q C 1.567 177.343 176.000 -0.372 0.000 0.963 144 Q CA 1.312 56.980 55.803 -0.225 0.000 0.866 144 Q CB 0.057 28.671 28.738 -0.207 0.000 0.931 144 Q HN 0.516 nan 8.270 nan 0.000 0.452 145 Y N -0.658 119.476 120.300 -0.277 0.000 2.500 145 Y HA -0.020 4.506 4.550 -0.040 0.000 0.270 145 Y C 1.669 177.331 175.900 -0.396 0.000 1.134 145 Y CA -0.209 57.718 58.100 -0.289 0.000 1.293 145 Y CB 0.227 38.512 38.460 -0.293 0.000 1.063 145 Y HN 0.089 nan 8.280 nan 0.000 0.534 146 L N 1.601 122.565 121.223 -0.432 0.000 1.990 146 L HA -0.132 4.184 4.340 -0.040 0.000 0.213 146 L C -0.747 175.956 176.870 -0.278 0.000 1.072 146 L CA 2.206 56.766 54.840 -0.466 0.000 0.755 146 L CB -1.628 40.129 42.059 -0.504 0.000 0.889 146 L HN 0.001 nan 8.230 nan 0.000 0.432 147 P HA -0.186 nan 4.420 nan 0.000 0.215 147 P C 1.564 178.672 177.300 -0.321 0.000 1.157 147 P CA 2.224 65.194 63.100 -0.217 0.000 0.874 147 P CB -0.212 31.387 31.700 -0.168 0.000 0.790 148 A N -0.999 121.627 122.820 -0.323 0.000 1.933 148 A HA -0.167 4.129 4.320 -0.040 0.000 0.218 148 A C 2.202 179.639 177.584 -0.245 0.000 1.175 148 A CA 1.407 53.183 52.037 -0.434 0.000 0.628 148 A CB -1.575 17.377 19.000 -0.079 0.000 0.814 148 A HN 0.118 nan 8.150 nan 0.000 0.444 149 I N -1.064 119.421 120.570 -0.141 0.000 2.252 149 I HA -0.222 3.923 4.170 -0.040 0.000 0.245 149 I C 2.682 178.788 176.117 -0.019 0.000 1.102 149 I CA 1.579 62.841 61.300 -0.064 0.000 1.385 149 I CB -0.308 37.630 38.000 -0.104 0.000 1.064 149 I HN 0.378 nan 8.210 nan 0.000 0.414 150 R N 1.361 121.818 120.500 -0.072 0.000 2.096 150 R HA -0.160 4.156 4.340 -0.040 0.000 0.235 150 R C 2.324 178.632 176.300 0.013 0.000 1.127 150 R CA 1.519 57.617 56.100 -0.003 0.000 0.968 150 R CB -0.172 30.095 30.300 -0.055 0.000 0.861 150 R HN 0.344 nan 8.270 nan 0.000 0.440 151 A N 0.989 123.745 122.820 -0.107 0.000 1.873 151 A HA -0.077 4.219 4.320 -0.040 0.000 0.215 151 A C 2.164 179.776 177.584 0.047 0.000 1.186 151 A CA 1.007 52.992 52.037 -0.087 0.000 0.616 151 A CB -0.471 18.344 19.000 -0.308 0.000 0.823 151 A HN 0.330 nan 8.150 nan 0.000 0.442 152 L N -1.883 119.391 121.223 0.085 0.000 2.083 152 L HA -0.200 4.115 4.340 -0.040 0.000 0.209 152 L C 2.567 179.615 176.870 0.296 0.000 1.083 152 L CA 1.361 56.339 54.840 0.231 0.000 0.752 152 L CB -0.459 41.751 42.059 0.251 0.000 0.899 152 L HN 0.758 nan 8.230 nan 0.000 0.433 153 W N 1.092 122.409 121.300 0.027 0.000 2.392 153 W HA -0.164 4.473 4.660 -0.039 0.000 0.279 153 W C 1.851 178.379 176.519 0.014 0.000 1.225 153 W CA 0.686 58.038 57.345 0.011 0.000 1.233 153 W CB 0.310 29.756 29.460 -0.023 0.000 1.122 153 W HN 0.178 nan 8.180 nan 0.000 0.561 154 E N 0.281 120.484 120.200 0.005 0.000 2.435 154 E HA -0.062 4.263 4.350 -0.040 0.000 0.195 154 E C -0.403 176.153 176.600 -0.074 0.000 1.029 154 E CA 0.738 57.070 56.400 -0.112 0.000 0.865 154 E CB -0.573 29.106 29.700 -0.035 0.000 0.833 154 E HN 0.287 nan 8.360 nan 0.000 0.510 155 D N 0.305 120.719 120.400 0.024 0.000 2.348 155 D HA 0.012 4.627 4.640 -0.040 0.000 0.253 155 D C 1.217 177.540 176.300 0.038 0.000 1.161 155 D CA 0.156 54.215 54.000 0.097 0.000 0.876 155 D CB 0.880 41.846 40.800 0.277 0.000 1.160 155 D HN -0.138 nan 8.370 nan 0.000 0.459 156 S N 1.960 117.677 115.700 0.028 0.000 2.419 156 S HA -0.108 4.338 4.470 -0.040 0.000 0.233 156 S C 2.041 176.652 174.600 0.019 0.000 1.016 156 S CA 0.577 58.774 58.200 -0.005 0.000 0.974 156 S CB -0.253 62.948 63.200 0.003 0.000 0.786 156 S HN 0.570 nan 8.310 nan 0.000 0.492 157 G N 2.312 111.146 108.800 0.057 0.000 2.404 157 G HA2 -0.028 3.907 3.960 -0.040 0.000 0.215 157 G HA3 -0.028 3.907 3.960 -0.040 0.000 0.215 157 G C 1.355 176.246 174.900 -0.015 0.000 1.174 157 G CA 0.788 45.883 45.100 -0.008 0.000 0.780 157 G HN 0.445 nan 8.290 nan 0.000 0.537 158 I N 0.953 121.550 120.570 0.045 0.000 2.208 158 I HA -0.190 3.956 4.170 -0.040 0.000 0.245 158 I C 2.821 179.030 176.117 0.153 0.000 1.097 158 I CA 1.261 62.628 61.300 0.112 0.000 1.363 158 I CB -1.191 36.944 38.000 0.225 0.000 1.051 158 I HN 0.316 nan 8.210 nan 0.000 0.413 159 Q N 0.354 120.176 119.800 0.035 0.000 2.084 159 Q HA -0.189 4.127 4.340 -0.040 0.000 0.202 159 Q C 2.050 178.122 176.000 0.119 0.000 0.978 159 Q CA 1.677 57.475 55.803 -0.008 0.000 0.844 159 Q CB -0.201 28.424 28.738 -0.187 0.000 0.898 159 Q HN 0.599 nan 8.270 nan 0.000 0.426 160 N N 0.116 118.858 118.700 0.070 0.000 2.104 160 N HA -0.180 4.536 4.740 -0.040 0.000 0.190 160 N C 1.794 177.375 175.510 0.119 0.000 1.024 160 N CA 0.773 53.867 53.050 0.074 0.000 0.853 160 N CB -0.146 38.361 38.487 0.034 0.000 1.008 160 N HN 0.207 nan 8.380 nan 0.000 0.424 161 A N 0.716 123.616 122.820 0.133 0.000 1.908 161 A HA -0.219 4.077 4.320 -0.040 0.000 0.218 161 A C 2.000 179.799 177.584 0.358 0.000 1.181 161 A CA 1.177 53.335 52.037 0.202 0.000 0.627 161 A CB -0.958 18.106 19.000 0.106 0.000 0.818 161 A HN 0.507 nan 8.150 nan 0.000 0.445 162 Y N 1.149 121.597 120.300 0.246 0.000 2.181 162 Y HA -0.206 4.320 4.550 -0.041 0.000 0.288 162 Y C 1.691 177.660 175.900 0.115 0.000 1.146 162 Y CA 2.021 60.269 58.100 0.247 0.000 1.164 162 Y CB -0.132 38.513 38.460 0.308 0.000 0.982 162 Y HN 0.349 nan 8.280 nan 0.000 0.515 163 D N -0.003 120.466 120.400 0.115 0.000 2.264 163 D HA -0.105 4.511 4.640 -0.040 0.000 0.208 163 D C 1.240 177.484 176.300 -0.094 0.000 0.966 163 D CA 1.102 55.097 54.000 -0.008 0.000 0.864 163 D CB -0.154 40.689 40.800 0.073 0.000 0.933 163 D HN 0.438 nan 8.370 nan 0.000 0.499 164 R N 0.656 121.132 120.500 -0.039 0.000 2.609 164 R HA 0.158 4.474 4.340 -0.040 0.000 0.326 164 R C 1.731 177.907 176.300 -0.206 0.000 1.090 164 R CA -0.193 55.883 56.100 -0.039 0.000 1.072 164 R CB 0.347 30.699 30.300 0.086 0.000 1.330 164 R HN 0.175 nan 8.270 nan 0.000 0.572 165 R N 1.348 121.530 120.500 -0.530 0.000 2.200 165 R HA -0.195 4.121 4.340 -0.040 0.000 0.234 165 R C 1.658 177.385 176.300 -0.956 0.000 1.127 165 R CA 1.511 56.870 56.100 -1.236 0.000 0.989 165 R CB -0.397 29.332 30.300 -0.952 0.000 0.869 165 R HN 0.234 nan 8.270 nan 0.000 0.459 166 R N 1.270 121.467 120.500 -0.504 0.000 2.237 166 R HA -0.061 4.254 4.340 -0.040 0.000 0.219 166 R C 0.824 176.994 176.300 -0.218 0.000 1.080 166 R CA 1.542 57.444 56.100 -0.330 0.000 0.995 166 R CB -0.168 29.990 30.300 -0.236 0.000 0.875 166 R HN 0.437 nan 8.270 nan 0.000 0.462 167 E N 0.361 120.452 120.200 -0.183 0.000 2.481 167 E HA 0.054 4.380 4.350 -0.040 0.000 0.195 167 E C -0.048 176.659 176.600 0.178 0.000 1.047 167 E CA 0.488 56.913 56.400 0.042 0.000 0.867 167 E CB 0.084 29.871 29.700 0.145 0.000 0.858 167 E HN 0.461 nan 8.360 nan 0.000 0.513 168 F N -1.850 118.078 119.950 -0.036 0.000 3.338 168 F HA 0.503 5.005 4.527 -0.041 0.000 0.332 168 F C -0.868 174.916 175.800 -0.027 0.000 1.290 168 F CA -1.450 56.535 58.000 -0.026 0.000 1.000 168 F CB 0.828 39.814 39.000 -0.023 0.000 1.576 168 F HN -0.436 nan 8.300 nan 0.000 0.514 169 Q N 1.715 121.631 119.800 0.193 0.000 2.325 169 Q HA 0.674 4.990 4.340 -0.040 0.000 0.270 169 Q C -1.789 174.265 176.000 0.090 0.000 1.020 169 Q CA -0.431 55.400 55.803 0.046 0.000 0.785 169 Q CB 2.404 31.189 28.738 0.079 0.000 1.259 169 Q HN 0.740 nan 8.270 nan 0.000 0.452 170 L N 0.527 121.721 121.223 -0.048 0.000 2.641 170 L HA 0.591 4.907 4.340 -0.040 0.000 0.261 170 L C -0.640 176.220 176.870 -0.018 0.000 0.926 170 L CA -0.159 54.694 54.840 0.021 0.000 0.917 170 L CB 2.108 44.208 42.059 0.068 0.000 1.361 170 L HN 0.615 nan 8.230 nan 0.000 0.417 171 G N 2.612 111.437 108.800 0.042 0.000 2.403 171 G HA2 0.361 4.297 3.960 -0.040 0.000 0.259 171 G HA3 0.361 4.297 3.960 -0.040 0.000 0.259 171 G C 0.525 175.474 174.900 0.082 0.000 1.244 171 G CA -0.124 44.998 45.100 0.038 0.000 0.849 171 G HN 0.755 nan 8.290 nan 0.000 0.532 172 E N 1.509 121.745 120.200 0.059 0.000 2.472 172 E HA -0.158 4.168 4.350 -0.040 0.000 0.200 172 E C 2.019 178.688 176.600 0.116 0.000 1.046 172 E CA 1.023 57.508 56.400 0.143 0.000 0.871 172 E CB -0.238 29.514 29.700 0.086 0.000 0.806 172 E HN 0.520 nan 8.360 nan 0.000 0.533 173 S N 1.065 116.799 115.700 0.058 0.000 2.489 173 S HA -0.065 4.381 4.470 -0.040 0.000 0.228 173 S C 2.188 176.829 174.600 0.067 0.000 0.995 173 S CA 0.597 58.795 58.200 -0.004 0.000 0.934 173 S CB -0.611 62.567 63.200 -0.036 0.000 0.771 173 S HN 0.263 nan 8.310 nan 0.000 0.522 174 V N 0.539 120.530 119.914 0.128 0.000 2.490 174 V HA -0.089 4.007 4.120 -0.040 0.000 0.250 174 V C 2.436 178.463 176.094 -0.112 0.000 1.061 174 V CA 1.989 64.353 62.300 0.106 0.000 1.064 174 V CB -1.100 30.773 31.823 0.083 0.000 0.670 174 V HN 0.543 nan 8.190 nan 0.000 0.461 175 K N -0.347 119.968 120.400 -0.142 0.000 2.057 175 K HA -0.236 4.059 4.320 -0.040 0.000 0.206 175 K C 2.246 178.713 176.600 -0.223 0.000 1.050 175 K CA 1.817 57.891 56.287 -0.354 0.000 0.935 175 K CB -0.566 31.772 32.500 -0.270 0.000 0.715 175 K HN 0.601 nan 8.250 nan 0.000 0.439 176 Y N 0.569 120.706 120.300 -0.272 0.000 2.128 176 Y HA -0.246 4.281 4.550 -0.040 0.000 0.284 176 Y C 1.565 177.239 175.900 -0.377 0.000 1.154 176 Y CA 2.038 59.929 58.100 -0.350 0.000 1.149 176 Y CB -0.419 37.731 38.460 -0.517 0.000 0.976 176 Y HN 0.061 nan 8.280 nan 0.000 0.505 177 F N -0.612 119.251 119.950 -0.145 0.000 2.259 177 F HA -0.132 4.370 4.527 -0.043 0.000 0.298 177 F C 2.113 177.720 175.800 -0.322 0.000 1.088 177 F CA 0.700 58.553 58.000 -0.244 0.000 1.358 177 F CB -0.271 38.678 39.000 -0.085 0.000 1.040 177 F HN 0.027 nan 8.300 nan 0.000 0.505 178 L N -0.397 120.639 121.223 -0.312 0.000 2.156 178 L HA -0.170 4.146 4.340 -0.040 0.000 0.208 178 L C 1.407 178.022 176.870 -0.425 0.000 1.095 178 L CA 0.951 55.411 54.840 -0.633 0.000 0.770 178 L CB -0.443 40.681 42.059 -1.559 0.000 0.914 178 L HN 0.037 nan 8.230 nan 0.000 0.439 179 D N -0.259 119.994 120.400 -0.244 0.000 2.363 179 D HA -0.044 4.572 4.640 -0.040 0.000 0.226 179 D C 0.824 177.054 176.300 -0.117 0.000 1.020 179 D CA 0.624 54.617 54.000 -0.011 0.000 0.892 179 D CB 0.060 40.867 40.800 0.012 0.000 0.900 179 D HN 0.295 nan 8.370 nan 0.000 0.531 180 N N 0.236 118.814 118.700 -0.203 0.000 2.365 180 N HA 0.134 4.849 4.740 -0.040 0.000 0.257 180 N C 1.544 176.984 175.510 -0.117 0.000 1.287 180 N CA -0.081 52.853 53.050 -0.195 0.000 0.882 180 N CB 1.077 39.355 38.487 -0.348 0.000 1.250 180 N HN 0.133 nan 8.380 nan 0.000 0.507 181 L N 0.317 121.497 121.223 -0.072 0.000 2.129 181 L HA -0.208 4.108 4.340 -0.040 0.000 0.212 181 L C 1.617 178.467 176.870 -0.033 0.000 1.087 181 L CA 1.308 56.133 54.840 -0.026 0.000 0.757 181 L CB -0.104 41.946 42.059 -0.015 0.000 0.896 181 L HN 0.072 nan 8.230 nan 0.000 0.434 182 D N 0.416 120.792 120.400 -0.040 0.000 2.092 182 D HA -0.225 4.390 4.640 -0.040 0.000 0.193 182 D C 2.074 178.343 176.300 -0.051 0.000 0.994 182 D CA 1.792 55.771 54.000 -0.034 0.000 0.828 182 D CB -0.105 40.680 40.800 -0.024 0.000 0.963 182 D HN 0.479 nan 8.370 nan 0.000 0.450 183 K N 0.814 121.164 120.400 -0.083 0.000 2.288 183 K HA -0.012 4.284 4.320 -0.040 0.000 0.201 183 K C 2.124 178.530 176.600 -0.323 0.000 1.048 183 K CA 0.661 56.887 56.287 -0.100 0.000 0.956 183 K CB -0.225 32.249 32.500 -0.042 0.000 0.746 183 K HN 0.144 nan 8.250 nan 0.000 0.461 184 L N 0.758 121.734 121.223 -0.412 0.000 2.313 184 L HA 0.058 4.373 4.340 -0.040 0.000 0.214 184 L C 2.488 179.285 176.870 -0.121 0.000 1.119 184 L CA 1.027 55.474 54.840 -0.655 0.000 0.809 184 L CB -0.533 41.337 42.059 -0.315 0.000 0.933 184 L HN 0.488 nan 8.230 nan 0.000 0.449 185 G N 0.458 109.264 108.800 0.011 0.000 2.572 185 G HA2 -0.004 3.932 3.960 -0.040 0.000 0.216 185 G HA3 -0.004 3.932 3.960 -0.040 0.000 0.216 185 G C 0.846 175.796 174.900 0.083 0.000 1.133 185 G CA 0.317 45.472 45.100 0.092 0.000 0.791 185 G HN 0.205 nan 8.290 nan 0.000 0.538 186 V N -1.543 118.416 119.914 0.074 0.000 2.740 186 V HA 0.248 4.344 4.120 -0.040 0.000 0.303 186 V C -1.044 175.143 176.094 0.156 0.000 1.054 186 V CA -1.318 61.042 62.300 0.100 0.000 1.106 186 V CB 1.157 33.041 31.823 0.103 0.000 0.957 186 V HN -0.034 nan 8.190 nan 0.000 0.486 187 P HA -0.041 nan 4.420 nan 0.000 0.218 187 P C 0.431 177.819 177.300 0.147 0.000 1.149 187 P CA 1.326 64.505 63.100 0.132 0.000 0.817 187 P CB 0.058 31.810 31.700 0.086 0.000 0.785 188 D N -2.222 118.257 120.400 0.132 0.000 2.460 188 D HA 0.019 4.635 4.640 -0.040 0.000 0.229 188 D C 0.017 176.400 176.300 0.138 0.000 1.170 188 D CA -0.338 53.727 54.000 0.108 0.000 0.827 188 D CB -1.193 39.650 40.800 0.072 0.000 0.973 188 D HN 0.272 nan 8.370 nan 0.000 0.496 189 Y N 1.252 121.587 120.300 0.059 0.000 2.632 189 Y HA 0.141 4.669 4.550 -0.038 0.000 0.329 189 Y C -0.210 175.689 175.900 -0.001 0.000 1.174 189 Y CA 0.130 58.255 58.100 0.041 0.000 1.469 189 Y CB 0.244 38.752 38.460 0.080 0.000 1.242 189 Y HN -0.103 nan 8.280 nan 0.000 0.540 190 I N 9.546 129.775 120.570 -0.569 0.000 2.410 190 I HA 0.288 4.433 4.170 -0.040 0.000 0.286 190 I C -2.321 173.298 176.117 -0.830 0.000 1.009 190 I CA -2.431 58.496 61.300 -0.623 0.000 1.111 190 I CB 1.771 39.621 38.000 -0.250 0.000 1.262 190 I HN 0.556 nan 8.210 nan 0.000 0.443 191 P HA -0.001 nan 4.420 nan 0.000 0.264 191 P C -0.180 176.988 177.300 -0.219 0.000 1.183 191 P CA 0.085 62.898 63.100 -0.478 0.000 0.763 191 P CB 0.499 32.007 31.700 -0.320 0.000 0.807 192 S N 2.011 117.672 115.700 -0.065 0.000 2.655 192 S HA 0.106 4.552 4.470 -0.040 0.000 0.265 192 S C 1.301 175.819 174.600 -0.136 0.000 1.240 192 S CA -0.384 57.779 58.200 -0.061 0.000 0.986 192 S CB 0.595 63.805 63.200 0.016 0.000 0.985 192 S HN 0.526 nan 8.310 nan 0.000 0.562 193 Q N -0.408 119.308 119.800 -0.140 0.000 2.084 193 Q HA -0.203 4.113 4.340 -0.040 0.000 0.202 193 Q C 2.202 178.051 176.000 -0.252 0.000 0.978 193 Q CA 1.713 57.385 55.803 -0.219 0.000 0.844 193 Q CB -0.265 28.386 28.738 -0.145 0.000 0.898 193 Q HN 0.809 nan 8.270 nan 0.000 0.426 194 Q N 0.820 120.524 119.800 -0.160 0.000 2.050 194 Q HA -0.178 4.138 4.340 -0.040 0.000 0.202 194 Q C 1.358 177.243 176.000 -0.190 0.000 0.980 194 Q CA 2.060 57.755 55.803 -0.179 0.000 0.840 194 Q CB -0.166 28.514 28.738 -0.098 0.000 0.898 194 Q HN 0.413 nan 8.270 nan 0.000 0.424 195 D N -0.385 120.000 120.400 -0.025 0.000 2.123 195 D HA -0.170 4.446 4.640 -0.040 0.000 0.196 195 D C 1.756 178.038 176.300 -0.029 0.000 0.992 195 D CA 0.975 55.078 54.000 0.171 0.000 0.833 195 D CB -0.196 40.787 40.800 0.304 0.000 0.954 195 D HN 0.264 nan 8.370 nan 0.000 0.455 196 I N 0.571 120.932 120.570 -0.349 0.000 2.226 196 I HA -0.206 3.940 4.170 -0.040 0.000 0.245 196 I C 2.343 178.061 176.117 -0.665 0.000 1.100 196 I CA 0.838 61.653 61.300 -0.809 0.000 1.374 196 I CB -0.240 37.066 38.000 -1.156 0.000 1.057 196 I HN -0.017 nan 8.210 nan 0.000 0.413 197 L N -1.120 119.818 121.223 -0.476 0.000 2.201 197 L HA -0.159 4.157 4.340 -0.040 0.000 0.212 197 L C 2.239 178.951 176.870 -0.262 0.000 1.105 197 L CA 0.939 55.560 54.840 -0.365 0.000 0.775 197 L CB -0.385 41.480 42.059 -0.324 0.000 0.913 197 L HN 0.211 nan 8.230 nan 0.000 0.440 198 L N -0.477 120.597 121.223 -0.249 0.000 2.270 198 L HA 0.131 4.446 4.340 -0.040 0.000 0.210 198 L C 1.490 178.408 176.870 0.080 0.000 1.104 198 L CA -0.260 54.455 54.840 -0.209 0.000 0.804 198 L CB -0.275 41.432 42.059 -0.585 0.000 0.937 198 L HN 0.115 nan 8.230 nan 0.000 0.450 199 A N 0.769 123.700 122.820 0.184 0.000 2.565 199 A HA 0.074 4.369 4.320 -0.040 0.000 0.237 199 A C 0.310 177.972 177.584 0.129 0.000 1.053 199 A CA 0.176 52.341 52.037 0.213 0.000 0.755 199 A CB -0.042 19.038 19.000 0.134 0.000 0.980 199 A HN 0.252 nan 8.150 nan 0.000 0.506 200 R N 1.808 122.383 120.500 0.125 0.000 2.246 200 R HA 0.457 4.773 4.340 -0.040 0.000 0.332 200 R C -0.699 175.634 176.300 0.056 0.000 0.974 200 R CA 0.078 56.225 56.100 0.079 0.000 0.837 200 R CB 0.326 30.674 30.300 0.080 0.000 1.145 200 R HN 0.684 nan 8.270 nan 0.000 0.467 201 R N 5.576 126.103 120.500 0.045 0.000 2.412 201 R HA 0.343 4.658 4.340 -0.040 0.000 0.304 201 R C -2.284 174.018 176.300 0.005 0.000 1.066 201 R CA -1.872 54.238 56.100 0.017 0.000 0.923 201 R CB 1.631 31.935 30.300 0.006 0.000 1.156 201 R HN 0.553 nan 8.270 nan 0.000 0.513 202 P HA -0.014 nan 4.420 nan 0.000 0.265 202 P C -0.599 176.701 177.300 -0.001 0.000 1.193 202 P CA 0.309 63.419 63.100 0.015 0.000 0.765 202 P CB 0.697 32.414 31.700 0.027 0.000 0.823 203 T N 4.497 119.052 114.554 0.001 0.000 2.799 203 T HA 0.392 4.718 4.350 -0.040 0.000 0.286 203 T C -0.137 174.587 174.700 0.042 0.000 0.973 203 T CA -0.633 61.455 62.100 -0.021 0.000 1.035 203 T CB 0.592 69.431 68.868 -0.047 0.000 0.932 203 T HN 0.194 nan 8.240 nan 0.000 0.469 204 K N 1.949 122.387 120.400 0.064 0.000 2.427 204 K HA 0.703 4.999 4.320 -0.040 0.000 0.252 204 K C 0.442 177.149 176.600 0.179 0.000 0.931 204 K CA -0.597 55.756 56.287 0.111 0.000 0.793 204 K CB 2.111 34.665 32.500 0.091 0.000 1.211 204 K HN 0.962 nan 8.250 nan 0.000 0.426 205 G N 1.785 110.688 108.800 0.172 0.000 2.741 205 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.222 205 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.222 205 G C -0.588 174.451 174.900 0.232 0.000 1.364 205 G CA -0.759 44.447 45.100 0.176 0.000 0.866 205 G HN 0.498 nan 8.290 nan 0.000 0.555 206 I N 0.561 121.220 120.570 0.148 0.000 2.460 206 I HA 0.604 4.750 4.170 -0.040 0.000 0.298 206 I C -0.231 175.917 176.117 0.051 0.000 0.989 206 I CA -0.798 60.582 61.300 0.134 0.000 1.173 206 I CB 2.110 40.120 38.000 0.016 0.000 1.338 206 I HN 0.530 nan 8.210 nan 0.000 0.456 207 H N 3.069 122.152 119.070 0.022 0.000 2.759 207 H HA 0.451 4.978 4.556 -0.047 0.000 0.354 207 H C -1.200 174.165 175.328 0.061 0.000 1.074 207 H CA -0.645 55.429 56.048 0.043 0.000 1.226 207 H CB 1.702 31.495 29.762 0.052 0.000 1.648 207 H HN 0.470 nan 8.280 nan 0.000 0.529 208 E N 1.492 121.776 120.200 0.141 0.000 2.207 208 E HA 0.340 4.665 4.350 -0.040 0.000 0.270 208 E C -1.311 175.434 176.600 0.243 0.000 0.927 208 E CA -0.983 55.504 56.400 0.144 0.000 0.799 208 E CB 2.363 32.098 29.700 0.059 0.000 1.172 208 E HN 0.443 nan 8.360 nan 0.000 0.404 209 Y N 2.249 122.620 120.300 0.119 0.000 2.332 209 Y HA 0.212 4.764 4.550 0.004 0.000 0.325 209 Y C -1.483 174.553 175.900 0.228 0.000 1.054 209 Y CA -0.929 57.261 58.100 0.150 0.000 1.119 209 Y CB 0.987 39.534 38.460 0.146 0.000 1.168 209 Y HN 0.430 nan 8.280 nan 0.000 0.439 210 D N 6.516 126.666 120.400 -0.417 0.000 2.193 210 D HA 0.516 5.132 4.640 -0.040 0.000 0.249 210 D C -0.658 175.430 176.300 -0.354 0.000 1.034 210 D CA 0.378 54.199 54.000 -0.299 0.000 0.902 210 D CB 1.773 42.453 40.800 -0.201 0.000 1.182 210 D HN 0.425 nan 8.370 nan 0.000 0.436 211 F N -1.938 117.854 119.950 -0.263 0.000 2.817 211 F HA 0.537 5.010 4.527 -0.090 0.000 0.317 211 F C -1.244 174.567 175.800 0.018 0.000 1.168 211 F CA -1.060 56.838 58.000 -0.170 0.000 0.911 211 F CB 1.347 40.259 39.000 -0.147 0.000 1.337 211 F HN 0.060 nan 8.300 nan 0.000 0.464 212 E N 0.939 121.268 120.200 0.215 0.000 2.343 212 E HA 0.712 5.038 4.350 -0.040 0.000 0.270 212 E C -1.531 175.191 176.600 0.202 0.000 0.895 212 E CA -0.942 55.550 56.400 0.154 0.000 0.767 212 E CB 3.344 33.094 29.700 0.084 0.000 1.248 212 E HN 0.612 nan 8.360 nan 0.000 0.440 213 I N 2.308 122.990 120.570 0.187 0.000 2.517 213 I HA 0.167 4.313 4.170 -0.040 0.000 0.280 213 I C -0.699 175.494 176.117 0.127 0.000 1.061 213 I CA -0.551 60.814 61.300 0.109 0.000 1.091 213 I CB 1.155 39.141 38.000 -0.023 0.000 1.205 213 I HN 0.498 nan 8.210 nan 0.000 0.459 214 K N 5.288 125.744 120.400 0.093 0.000 3.419 214 K HA -0.233 4.063 4.320 -0.040 0.000 0.272 214 K C 0.301 176.930 176.600 0.050 0.000 0.973 214 K CA 0.344 56.671 56.287 0.067 0.000 0.749 214 K CB -0.985 31.552 32.500 0.063 0.000 1.403 214 K HN 0.836 nan 8.250 nan 0.000 0.456 215 N N -2.788 115.937 118.700 0.042 0.000 2.955 215 N HA -0.175 4.540 4.740 -0.040 0.000 0.230 215 N C -0.215 175.290 175.510 -0.007 0.000 0.891 215 N CA 1.467 54.525 53.050 0.014 0.000 1.002 215 N CB -0.775 37.713 38.487 0.003 0.000 1.063 215 N HN 0.217 nan 8.380 nan 0.000 0.601 216 V N 3.102 123.025 119.914 0.015 0.000 2.406 216 V HA 0.314 4.410 4.120 -0.040 0.000 0.272 216 V C -1.791 174.257 176.094 -0.077 0.000 1.043 216 V CA -1.035 61.226 62.300 -0.065 0.000 0.915 216 V CB 1.617 33.401 31.823 -0.065 0.000 0.988 216 V HN -0.027 nan 8.190 nan 0.000 0.466 217 P HA 0.376 nan 4.420 nan 0.000 0.287 217 P C -1.176 175.880 177.300 -0.406 0.000 1.281 217 P CA -0.234 62.744 63.100 -0.205 0.000 0.781 217 P CB 0.758 32.354 31.700 -0.174 0.000 0.903 218 F N 2.469 122.106 119.950 -0.522 0.000 2.508 218 F HA 0.515 5.010 4.527 -0.054 0.000 0.325 218 F C 0.925 176.369 175.800 -0.593 0.000 1.090 218 F CA -0.439 57.142 58.000 -0.698 0.000 0.945 218 F CB 2.648 40.772 39.000 -1.461 0.000 1.156 218 F HN 0.166 nan 8.300 nan 0.000 0.463 219 K N 4.660 124.967 120.400 -0.156 0.000 2.545 219 K HA 0.536 4.832 4.320 -0.040 0.000 0.252 219 K C -1.622 175.029 176.600 0.085 0.000 0.948 219 K CA -0.547 55.708 56.287 -0.053 0.000 0.827 219 K CB 1.402 33.862 32.500 -0.066 0.000 1.128 219 K HN 0.818 nan 8.250 nan 0.000 0.429 220 M N 5.056 124.786 119.600 0.216 0.000 2.294 220 M HA 0.347 4.802 4.480 -0.040 0.000 0.335 220 M C -1.430 174.985 176.300 0.192 0.000 1.079 220 M CA -0.892 54.575 55.300 0.277 0.000 0.982 220 M CB 1.655 34.538 32.600 0.473 0.000 1.651 220 M HN 0.350 nan 8.290 nan 0.000 0.437 221 V N 3.622 123.596 119.914 0.101 0.000 2.435 221 V HA 0.412 4.508 4.120 -0.040 0.000 0.290 221 V C -0.774 175.330 176.094 0.017 0.000 1.030 221 V CA -0.639 61.688 62.300 0.045 0.000 0.881 221 V CB 1.735 33.535 31.823 -0.039 0.000 0.983 221 V HN 0.769 nan 8.190 nan 0.000 0.445 222 D N 3.167 123.599 120.400 0.053 0.000 2.248 222 D HA 0.718 5.333 4.640 -0.040 0.000 0.246 222 D C -0.619 175.695 176.300 0.022 0.000 1.027 222 D CA -0.176 53.839 54.000 0.024 0.000 0.853 222 D CB 2.139 42.977 40.800 0.064 0.000 1.243 222 D HN 0.517 nan 8.370 nan 0.000 0.462 223 V N 0.007 119.902 119.914 -0.030 0.000 3.181 223 V HA 0.956 5.052 4.120 -0.040 0.000 0.308 223 V C 0.499 176.665 176.094 0.119 0.000 1.214 223 V CA -0.895 61.435 62.300 0.050 0.000 1.053 223 V CB 1.190 33.000 31.823 -0.021 0.000 1.069 223 V HN 0.574 nan 8.190 nan 0.000 0.441 224 G N -0.257 108.678 108.800 0.225 0.000 2.539 224 G HA2 0.506 4.442 3.960 -0.040 0.000 0.258 224 G HA3 0.506 4.442 3.960 -0.040 0.000 0.258 224 G C 0.710 175.835 174.900 0.376 0.000 1.202 224 G CA -0.043 45.188 45.100 0.219 0.000 0.851 224 G HN 1.610 nan 8.290 nan 0.000 0.556 225 G N -0.541 108.429 108.800 0.284 0.000 2.944 225 G HA2 0.201 4.136 3.960 -0.040 0.000 0.220 225 G HA3 0.201 4.136 3.960 -0.040 0.000 0.220 225 G C 0.648 175.671 174.900 0.206 0.000 1.100 225 G CA -0.138 45.185 45.100 0.371 0.000 0.780 225 G HN 0.527 nan 8.290 nan 0.000 0.539 226 Q N 0.306 120.183 119.800 0.129 0.000 2.432 226 Q HA 0.331 4.647 4.340 -0.040 0.000 0.264 226 Q C 1.576 177.585 176.000 0.015 0.000 1.035 226 Q CA 0.061 55.906 55.803 0.070 0.000 0.908 226 Q CB 0.741 29.515 28.738 0.059 0.000 1.280 226 Q HN 0.197 nan 8.270 nan 0.000 0.455 227 R N 0.362 120.858 120.500 -0.005 0.000 2.133 227 R HA -0.253 4.062 4.340 -0.040 0.000 0.245 227 R C 2.054 178.314 176.300 -0.067 0.000 1.137 227 R CA 1.972 58.040 56.100 -0.053 0.000 0.947 227 R CB -0.594 29.694 30.300 -0.020 0.000 0.865 227 R HN 0.850 nan 8.270 nan 0.000 0.437 228 S N 0.535 116.223 115.700 -0.020 0.000 2.442 228 S HA -0.102 4.343 4.470 -0.040 0.000 0.236 228 S C 1.551 176.150 174.600 -0.000 0.000 1.007 228 S CA 0.976 59.172 58.200 -0.006 0.000 0.965 228 S CB 0.004 63.215 63.200 0.018 0.000 0.773 228 S HN 0.245 nan 8.310 nan 0.000 0.504 229 E N 1.244 121.447 120.200 0.004 0.000 2.385 229 E HA 0.135 4.461 4.350 -0.040 0.000 0.194 229 E C 1.957 178.539 176.600 -0.029 0.000 1.013 229 E CA 0.111 56.544 56.400 0.054 0.000 0.866 229 E CB -0.171 29.611 29.700 0.137 0.000 0.832 229 E HN 0.631 nan 8.360 nan 0.000 0.500 230 R N 1.203 121.512 120.500 -0.319 0.000 2.285 230 R HA -0.082 4.234 4.340 -0.040 0.000 0.213 230 R C 2.185 178.260 176.300 -0.375 0.000 1.068 230 R CA 0.940 56.471 56.100 -0.948 0.000 1.004 230 R CB -0.186 29.428 30.300 -1.144 0.000 0.873 230 R HN 0.158 nan 8.270 nan 0.000 0.467 231 K N 0.512 120.871 120.400 -0.068 0.000 2.283 231 K HA -0.119 4.177 4.320 -0.040 0.000 0.202 231 K C 1.429 178.265 176.600 0.394 0.000 1.048 231 K CA 1.114 57.482 56.287 0.136 0.000 0.948 231 K CB 0.008 32.573 32.500 0.109 0.000 0.742 231 K HN 0.089 nan 8.250 nan 0.000 0.458 232 R N -0.519 120.161 120.500 0.300 0.000 2.310 232 R HA 0.041 4.357 4.340 -0.040 0.000 0.202 232 R C 0.967 177.473 176.300 0.344 0.000 0.933 232 R CA 0.188 56.460 56.100 0.287 0.000 1.054 232 R CB 0.004 30.432 30.300 0.213 0.000 0.985 232 R HN 0.263 nan 8.270 nan 0.000 0.489 233 W N 0.592 121.986 121.300 0.157 0.000 2.402 233 W HA -0.105 4.533 4.660 -0.036 0.000 0.286 233 W C 1.705 178.197 176.519 -0.045 0.000 1.221 233 W CA 0.207 57.556 57.345 0.007 0.000 1.257 233 W CB -0.747 28.818 29.460 0.176 0.000 1.120 233 W HN 0.125 nan 8.180 nan 0.000 0.551 234 F N 0.774 121.008 119.950 0.474 0.000 2.451 234 F HA 0.021 4.526 4.527 -0.037 0.000 0.299 234 F C 1.476 177.490 175.800 0.356 0.000 1.101 234 F CA 1.247 59.615 58.000 0.613 0.000 1.436 234 F CB -0.918 38.341 39.000 0.431 0.000 1.074 234 F HN -0.085 nan 8.300 nan 0.000 0.553 235 E N 0.214 120.043 120.200 -0.618 0.000 2.427 235 E HA -0.055 4.270 4.350 -0.040 0.000 0.196 235 E C 1.604 178.068 176.600 -0.227 0.000 1.028 235 E CA 0.898 56.959 56.400 -0.565 0.000 0.864 235 E CB -0.204 29.160 29.700 -0.560 0.000 0.813 235 E HN 0.651 nan 8.360 nan 0.000 0.514 236 C N -0.794 118.375 119.300 -0.219 0.000 3.019 236 C HA 0.239 4.675 4.460 -0.040 0.000 0.295 236 C C 1.825 176.739 174.990 -0.126 0.000 1.256 236 C CA -0.690 58.210 59.018 -0.197 0.000 1.706 236 C CB -1.220 26.358 27.740 -0.269 0.000 2.153 236 C HN 0.239 nan 8.230 nan 0.000 0.618 237 F N 2.188 122.174 119.950 0.060 0.000 2.549 237 F HA -0.055 4.450 4.527 -0.036 0.000 0.295 237 F C 0.784 176.639 175.800 0.091 0.000 1.124 237 F CA 0.709 58.772 58.000 0.104 0.000 1.482 237 F CB -0.543 38.612 39.000 0.259 0.000 1.108 237 F HN 0.326 nan 8.300 nan 0.000 0.602 238 D N 0.180 120.688 120.400 0.180 0.000 2.295 238 D HA 0.092 4.708 4.640 -0.040 0.000 0.248 238 D C 0.782 177.123 176.300 0.069 0.000 1.154 238 D CA 0.213 54.285 54.000 0.120 0.000 0.857 238 D CB 1.298 42.143 40.800 0.074 0.000 1.117 238 D HN -0.046 nan 8.370 nan 0.000 0.468 239 S N -0.116 115.625 115.700 0.069 0.000 3.476 239 S HA -0.151 4.294 4.470 -0.040 0.000 0.309 239 S C 0.367 174.980 174.600 0.023 0.000 1.222 239 S CA 0.065 58.284 58.200 0.033 0.000 0.922 239 S CB -1.163 62.040 63.200 0.005 0.000 1.023 239 S HN 0.404 nan 8.310 nan 0.000 0.591 240 V N 1.907 121.854 119.914 0.055 0.000 2.555 240 V HA 0.155 4.251 4.120 -0.040 0.000 0.286 240 V C 1.617 177.727 176.094 0.026 0.000 1.044 240 V CA 0.745 63.065 62.300 0.035 0.000 1.026 240 V CB 1.355 33.216 31.823 0.063 0.000 0.981 240 V HN 0.588 nan 8.190 nan 0.000 0.480 241 T N 2.120 116.670 114.554 -0.007 0.000 3.031 241 T HA 0.078 4.404 4.350 -0.040 0.000 0.254 241 T C 0.667 175.362 174.700 -0.008 0.000 1.060 241 T CA 0.832 62.922 62.100 -0.017 0.000 1.135 241 T CB 0.268 69.101 68.868 -0.058 0.000 0.896 241 T HN 0.630 nan 8.240 nan 0.000 0.472 242 S N -0.350 115.345 115.700 -0.009 0.000 2.547 242 S HA 0.635 5.081 4.470 -0.040 0.000 0.270 242 S C -2.008 172.570 174.600 -0.037 0.000 1.150 242 S CA -0.907 57.284 58.200 -0.015 0.000 0.850 242 S CB 0.977 64.171 63.200 -0.010 0.000 1.118 242 S HN 0.242 nan 8.310 nan 0.000 0.461 243 I N 3.560 124.096 120.570 -0.057 0.000 2.406 243 I HA 0.446 4.592 4.170 -0.040 0.000 0.290 243 I C -0.853 175.196 176.117 -0.114 0.000 0.999 243 I CA -0.721 60.527 61.300 -0.087 0.000 1.124 243 I CB 1.671 39.614 38.000 -0.094 0.000 1.289 243 I HN 0.485 nan 8.210 nan 0.000 0.441 244 L N 6.332 127.432 121.223 -0.205 0.000 2.280 244 L HA 0.424 4.740 4.340 -0.040 0.000 0.287 244 L C -0.925 175.770 176.870 -0.293 0.000 1.023 244 L CA -0.483 54.094 54.840 -0.437 0.000 0.819 244 L CB 1.316 42.954 42.059 -0.700 0.000 1.212 244 L HN 0.452 nan 8.230 nan 0.000 0.420 245 F N 4.579 124.323 119.950 -0.344 0.000 2.361 245 F HA 0.493 4.995 4.527 -0.040 0.000 0.364 245 F C -0.558 175.129 175.800 -0.188 0.000 1.117 245 F CA -0.576 57.324 58.000 -0.166 0.000 1.071 245 F CB 1.003 40.041 39.000 0.063 0.000 1.188 245 F HN 0.211 nan 8.300 nan 0.000 0.464 246 L N 6.204 127.090 121.223 -0.563 0.000 2.312 246 L HA 0.618 4.934 4.340 -0.040 0.000 0.281 246 L C -0.695 175.935 176.870 -0.399 0.000 1.070 246 L CA -0.466 54.178 54.840 -0.327 0.000 0.805 246 L CB 1.579 43.520 42.059 -0.196 0.000 1.174 246 L HN 0.332 nan 8.230 nan 0.000 0.434 247 V N 1.217 121.016 119.914 -0.192 0.000 2.638 247 V HA 0.354 4.450 4.120 -0.040 0.000 0.306 247 V C -0.146 175.929 176.094 -0.031 0.000 1.052 247 V CA -0.771 61.460 62.300 -0.116 0.000 0.885 247 V CB 2.018 33.736 31.823 -0.176 0.000 0.999 247 V HN 0.725 nan 8.190 nan 0.000 0.424 248 S N 2.535 118.239 115.700 0.007 0.000 2.416 248 S HA 0.089 4.534 4.470 -0.040 0.000 0.302 248 S C 1.499 176.131 174.600 0.054 0.000 1.120 248 S CA 0.064 58.275 58.200 0.018 0.000 1.067 248 S CB 0.430 63.634 63.200 0.006 0.000 1.057 248 S HN 1.121 nan 8.310 nan 0.000 0.518 249 S N 3.392 119.132 115.700 0.066 0.000 2.537 249 S HA -0.086 4.359 4.470 -0.040 0.000 0.240 249 S C 1.309 175.994 174.600 0.142 0.000 0.981 249 S CA 0.879 59.147 58.200 0.113 0.000 0.948 249 S CB -0.446 62.829 63.200 0.125 0.000 0.759 249 S HN 0.863 nan 8.310 nan 0.000 0.531 250 S N 0.718 116.459 115.700 0.068 0.000 2.575 250 S HA 0.216 4.661 4.470 -0.040 0.000 0.237 250 S C 0.881 175.378 174.600 -0.171 0.000 0.975 250 S CA -0.187 58.014 58.200 0.002 0.000 0.960 250 S CB -0.340 62.831 63.200 -0.048 0.000 0.822 250 S HN 0.831 nan 8.310 nan 0.000 0.472 251 E N 1.029 121.185 120.200 -0.073 0.000 2.465 251 E HA 0.081 4.407 4.350 -0.040 0.000 0.191 251 E C 1.188 177.715 176.600 -0.123 0.000 1.053 251 E CA -0.333 55.991 56.400 -0.127 0.000 0.869 251 E CB -0.707 28.983 29.700 -0.017 0.000 0.977 251 E HN 0.684 nan 8.360 nan 0.000 0.483 252 F N 2.561 122.487 119.950 -0.039 0.000 2.307 252 F HA -0.106 4.397 4.527 -0.041 0.000 0.301 252 F C 1.361 177.034 175.800 -0.212 0.000 1.076 252 F CA 1.083 59.103 58.000 0.034 0.000 1.383 252 F CB -0.276 38.758 39.000 0.057 0.000 1.055 252 F HN -0.008 nan 8.300 nan 0.000 0.526 253 D N -0.243 119.569 120.400 -0.980 0.000 2.368 253 D HA 0.074 4.690 4.640 -0.040 0.000 0.218 253 D C 0.005 175.957 176.300 -0.580 0.000 1.112 253 D CA -0.131 53.129 54.000 -1.233 0.000 0.834 253 D CB -0.308 39.734 40.800 -1.264 0.000 0.953 253 D HN 0.498 nan 8.370 nan 0.000 0.505 254 Q N -0.036 119.564 119.800 -0.332 0.000 2.359 254 Q HA 0.589 4.905 4.340 -0.040 0.000 0.275 254 Q C -0.372 175.594 176.000 -0.056 0.000 1.082 254 Q CA -1.269 54.427 55.803 -0.179 0.000 0.849 254 Q CB 3.123 31.752 28.738 -0.182 0.000 1.377 254 Q HN 0.107 nan 8.270 nan 0.000 0.452 255 V N -1.691 118.205 119.914 -0.030 0.000 2.919 255 V HA 0.572 4.668 4.120 -0.040 0.000 0.316 255 V C -0.263 175.841 176.094 0.017 0.000 1.077 255 V CA -1.197 61.113 62.300 0.017 0.000 0.977 255 V CB 0.982 32.822 31.823 0.029 0.000 1.039 255 V HN 0.665 nan 8.190 nan 0.000 0.441 256 L N 3.158 124.404 121.223 0.038 0.000 2.483 256 L HA 0.111 4.427 4.340 -0.040 0.000 0.276 256 L C 1.805 178.696 176.870 0.034 0.000 1.213 256 L CA -0.129 54.736 54.840 0.040 0.000 0.843 256 L CB 0.472 42.562 42.059 0.052 0.000 1.107 256 L HN 0.856 nan 8.230 nan 0.000 0.487 257 M N 1.311 120.931 119.600 0.035 0.000 2.200 257 M HA -0.116 4.339 4.480 -0.040 0.000 0.265 257 M C 1.609 177.932 176.300 0.039 0.000 1.066 257 M CA 1.690 57.013 55.300 0.037 0.000 1.127 257 M CB -0.407 32.216 32.600 0.038 0.000 1.379 257 M HN 0.677 nan 8.290 nan 0.000 0.420 258 E N 1.905 122.129 120.200 0.039 0.000 2.049 258 E HA -0.152 4.174 4.350 -0.040 0.000 0.198 258 E C 0.302 176.922 176.600 0.034 0.000 1.007 258 E CA 1.810 58.231 56.400 0.036 0.000 0.809 258 E CB -0.144 29.576 29.700 0.034 0.000 0.749 258 E HN 0.665 nan 8.360 nan 0.000 0.450 259 D N -0.958 119.464 120.400 0.035 0.000 2.386 259 D HA 0.075 4.691 4.640 -0.040 0.000 0.247 259 D C -0.892 175.430 176.300 0.036 0.000 1.336 259 D CA -0.480 53.540 54.000 0.034 0.000 0.976 259 D CB 0.419 41.238 40.800 0.032 0.000 1.257 259 D HN -0.088 nan 8.370 nan 0.000 0.570 260 R N 1.873 122.395 120.500 0.037 0.000 4.330 260 R HA -0.023 4.292 4.340 -0.040 0.000 0.161 260 R C 0.351 176.674 176.300 0.037 0.000 1.942 260 R CA 0.789 56.911 56.100 0.038 0.000 1.438 260 R CB -0.231 30.095 30.300 0.043 0.000 1.348 260 R HN 0.579 nan 8.270 nan 0.000 0.793 261 Q N -1.309 118.514 119.800 0.038 0.000 2.486 261 Q HA 0.050 4.365 4.340 -0.040 0.000 0.204 261 Q C -0.186 175.841 176.000 0.045 0.000 0.736 261 Q CA 0.048 55.874 55.803 0.038 0.000 0.933 261 Q CB 0.757 29.515 28.738 0.033 0.000 1.308 261 Q HN 0.197 nan 8.270 nan 0.000 0.469 262 T N 2.744 117.327 114.554 0.049 0.000 2.834 262 T HA 0.051 4.377 4.350 -0.040 0.000 0.298 262 T C -0.063 174.684 174.700 0.078 0.000 0.966 262 T CA -0.133 62.004 62.100 0.062 0.000 1.141 262 T CB 0.245 69.153 68.868 0.065 0.000 0.905 262 T HN 0.146 nan 8.240 nan 0.000 0.535 263 N N 2.993 121.751 118.700 0.097 0.000 2.454 263 N HA -0.012 4.704 4.740 -0.040 0.000 0.260 263 N C 1.397 177.002 175.510 0.158 0.000 1.218 263 N CA -0.122 53.008 53.050 0.132 0.000 0.904 263 N CB 0.545 39.135 38.487 0.171 0.000 1.065 263 N HN 0.517 nan 8.380 nan 0.000 0.462 264 R N 2.179 122.757 120.500 0.130 0.000 2.091 264 R HA -0.180 4.136 4.340 -0.040 0.000 0.238 264 R C 1.791 178.199 176.300 0.180 0.000 1.136 264 R CA 1.112 57.287 56.100 0.126 0.000 0.959 264 R CB -0.389 29.953 30.300 0.069 0.000 0.856 264 R HN 0.544 nan 8.270 nan 0.000 0.437 265 L N 0.892 122.253 121.223 0.230 0.000 2.141 265 L HA -0.104 4.212 4.340 -0.040 0.000 0.209 265 L C 1.954 178.945 176.870 0.201 0.000 1.094 265 L CA 1.854 56.826 54.840 0.219 0.000 0.763 265 L CB -0.552 41.608 42.059 0.168 0.000 0.908 265 L HN 0.050 nan 8.230 nan 0.000 0.437 266 T N -0.732 113.995 114.554 0.289 0.000 2.708 266 T HA -0.206 4.120 4.350 -0.040 0.000 0.266 266 T C 1.692 176.493 174.700 0.167 0.000 1.037 266 T CA 1.566 63.807 62.100 0.234 0.000 1.146 266 T CB -0.105 68.910 68.868 0.245 0.000 0.865 266 T HN 0.411 nan 8.240 nan 0.000 0.435 267 E N 1.183 121.488 120.200 0.176 0.000 2.038 267 E HA -0.116 4.210 4.350 -0.040 0.000 0.195 267 E C 2.390 179.134 176.600 0.241 0.000 1.000 267 E CA 1.653 58.158 56.400 0.175 0.000 0.803 267 E CB -0.447 29.346 29.700 0.155 0.000 0.750 267 E HN 0.302 nan 8.360 nan 0.000 0.448 268 S N 0.021 115.894 115.700 0.288 0.000 2.359 268 S HA -0.162 4.284 4.470 -0.040 0.000 0.224 268 S C 1.924 176.819 174.600 0.493 0.000 1.035 268 S CA 1.337 59.816 58.200 0.466 0.000 1.018 268 S CB -0.400 63.097 63.200 0.495 0.000 0.876 268 S HN 0.257 nan 8.310 nan 0.000 0.448 269 L N 1.644 122.968 121.223 0.169 0.000 2.012 269 L HA -0.168 4.148 4.340 -0.040 0.000 0.210 269 L C 2.279 179.211 176.870 0.102 0.000 1.073 269 L CA 1.054 55.828 54.840 -0.109 0.000 0.748 269 L CB -0.684 41.191 42.059 -0.307 0.000 0.891 269 L HN 0.276 nan 8.230 nan 0.000 0.431 270 N N 0.212 118.988 118.700 0.127 0.000 2.166 270 N HA -0.127 4.589 4.740 -0.040 0.000 0.186 270 N C 1.898 177.506 175.510 0.163 0.000 1.019 270 N CA 1.338 54.460 53.050 0.121 0.000 0.856 270 N CB -0.221 38.328 38.487 0.103 0.000 0.993 270 N HN 0.331 nan 8.380 nan 0.000 0.426 271 I N 0.120 120.846 120.570 0.261 0.000 2.179 271 I HA -0.261 3.884 4.170 -0.040 0.000 0.242 271 I C 2.106 178.354 176.117 0.218 0.000 1.088 271 I CA 0.910 62.401 61.300 0.318 0.000 1.357 271 I CB -0.308 38.026 38.000 0.557 0.000 1.051 271 I HN -0.038 nan 8.210 nan 0.000 0.409 272 F N 1.908 121.848 119.950 -0.017 0.000 2.126 272 F HA -0.274 4.228 4.527 -0.042 0.000 0.299 272 F C 2.601 178.321 175.800 -0.134 0.000 1.096 272 F CA 1.924 59.703 58.000 -0.368 0.000 1.255 272 F CB -0.317 38.587 39.000 -0.159 0.000 0.997 272 F HN 0.076 nan 8.300 nan 0.000 0.479 273 E N -0.136 120.068 120.200 0.007 0.000 2.110 273 E HA -0.250 4.075 4.350 -0.040 0.000 0.193 273 E C 2.214 178.754 176.600 -0.100 0.000 0.988 273 E CA 1.958 58.317 56.400 -0.067 0.000 0.804 273 E CB -0.543 29.167 29.700 0.017 0.000 0.745 273 E HN 0.526 nan 8.360 nan 0.000 0.458 274 T N -0.480 114.054 114.554 -0.034 0.000 2.857 274 T HA -0.064 4.262 4.350 -0.040 0.000 0.266 274 T C 2.048 176.746 174.700 -0.004 0.000 1.048 274 T CA 0.883 62.978 62.100 -0.009 0.000 1.139 274 T CB -0.095 68.800 68.868 0.044 0.000 0.874 274 T HN 0.028 nan 8.240 nan 0.000 0.455 275 I N 1.170 121.729 120.570 -0.018 0.000 2.133 275 I HA -0.021 4.125 4.170 -0.040 0.000 0.238 275 I C 2.761 178.878 176.117 0.000 0.000 1.074 275 I CA 0.818 62.160 61.300 0.069 0.000 1.342 275 I CB -1.575 36.379 38.000 -0.078 0.000 1.053 275 I HN 0.205 nan 8.210 nan 0.000 0.404 276 V N 1.711 121.409 119.914 -0.360 0.000 2.720 276 V HA -0.187 3.909 4.120 -0.040 0.000 0.256 276 V C 1.779 177.773 176.094 -0.165 0.000 1.082 276 V CA 1.658 63.743 62.300 -0.358 0.000 1.101 276 V CB -0.543 30.834 31.823 -0.743 0.000 0.693 276 V HN 0.437 nan 8.190 nan 0.000 0.479 277 N N 0.434 119.051 118.700 -0.138 0.000 2.280 277 N HA 0.039 4.755 4.740 -0.040 0.000 0.192 277 N C 0.506 175.957 175.510 -0.098 0.000 1.109 277 N CA 0.042 53.033 53.050 -0.097 0.000 0.855 277 N CB -0.164 38.271 38.487 -0.086 0.000 0.974 277 N HN 0.414 nan 8.380 nan 0.000 0.482 278 N N 1.828 120.463 118.700 -0.109 0.000 2.401 278 N HA 0.088 4.804 4.740 -0.040 0.000 0.255 278 N C 0.949 176.295 175.510 -0.274 0.000 1.110 278 N CA -0.042 52.863 53.050 -0.241 0.000 0.949 278 N CB 0.589 38.817 38.487 -0.431 0.000 1.110 278 N HN 0.053 nan 8.380 nan 0.000 0.490 279 R N 2.087 122.461 120.500 -0.210 0.000 2.226 279 R HA -0.112 4.204 4.340 -0.040 0.000 0.246 279 R C 1.507 177.685 176.300 -0.203 0.000 1.161 279 R CA 0.989 56.993 56.100 -0.160 0.000 0.997 279 R CB -0.049 30.178 30.300 -0.122 0.000 0.870 279 R HN 0.392 nan 8.270 nan 0.000 0.465 280 V N 0.103 119.784 119.914 -0.389 0.000 2.720 280 V HA -0.184 3.912 4.120 -0.040 0.000 0.256 280 V C 1.294 177.217 176.094 -0.286 0.000 1.082 280 V CA 1.535 63.574 62.300 -0.436 0.000 1.101 280 V CB -0.371 31.020 31.823 -0.721 0.000 0.693 280 V HN 0.288 nan 8.190 nan 0.000 0.479 281 F N -0.445 119.452 119.950 -0.087 0.000 2.639 281 F HA 0.100 4.604 4.527 -0.038 0.000 0.302 281 F C 2.205 177.981 175.800 -0.041 0.000 1.097 281 F CA 0.159 58.121 58.000 -0.063 0.000 1.294 281 F CB 0.054 39.003 39.000 -0.085 0.000 1.027 281 F HN 0.180 nan 8.300 nan 0.000 0.550 282 S N -0.202 115.551 115.700 0.089 0.000 2.399 282 S HA -0.208 4.237 4.470 -0.040 0.000 0.231 282 S C 1.456 176.096 174.600 0.066 0.000 1.022 282 S CA 1.444 59.676 58.200 0.054 0.000 0.983 282 S CB -0.410 62.796 63.200 0.010 0.000 0.803 282 S HN 0.325 nan 8.310 nan 0.000 0.480 283 N N 0.795 119.541 118.700 0.077 0.000 2.463 283 N HA 0.193 4.908 4.740 -0.040 0.000 0.181 283 N C -0.291 175.267 175.510 0.079 0.000 1.078 283 N CA 0.187 53.279 53.050 0.068 0.000 0.902 283 N CB 0.070 38.592 38.487 0.059 0.000 0.970 283 N HN 0.292 nan 8.380 nan 0.000 0.451 284 V N 0.630 120.608 119.914 0.106 0.000 2.567 284 V HA 0.245 4.341 4.120 -0.040 0.000 0.289 284 V C 0.171 176.306 176.094 0.069 0.000 1.049 284 V CA -0.790 61.558 62.300 0.080 0.000 0.969 284 V CB 1.676 33.544 31.823 0.075 0.000 0.995 284 V HN 0.024 nan 8.190 nan 0.000 0.471 285 S N 5.800 121.533 115.700 0.055 0.000 2.422 285 S HA 0.414 4.860 4.470 -0.040 0.000 0.283 285 S C -0.188 174.454 174.600 0.069 0.000 1.163 285 S CA -0.349 57.901 58.200 0.082 0.000 1.054 285 S CB -0.134 63.090 63.200 0.039 0.000 0.967 285 S HN 0.397 nan 8.310 nan 0.000 0.499 286 I N 4.575 125.213 120.570 0.114 0.000 2.331 286 I HA 0.423 4.569 4.170 -0.040 0.000 0.292 286 I C 0.072 176.298 176.117 0.182 0.000 0.998 286 I CA -0.494 60.867 61.300 0.101 0.000 1.267 286 I CB 0.688 38.736 38.000 0.081 0.000 1.386 286 I HN 0.516 nan 8.210 nan 0.000 0.476 287 I N 6.506 127.135 120.570 0.098 0.000 2.465 287 I HA 0.316 4.462 4.170 -0.040 0.000 0.291 287 I C -0.610 175.518 176.117 0.017 0.000 1.014 287 I CA -0.942 60.417 61.300 0.098 0.000 1.093 287 I CB 2.471 40.466 38.000 -0.008 0.000 1.267 287 I HN 0.284 nan 8.210 nan 0.000 0.431 288 L N 6.789 128.079 121.223 0.112 0.000 2.295 288 L HA 0.546 4.862 4.340 -0.040 0.000 0.285 288 L C -1.389 175.615 176.870 0.223 0.000 1.035 288 L CA 0.140 55.003 54.840 0.038 0.000 0.806 288 L CB 0.735 42.709 42.059 -0.141 0.000 1.214 288 L HN 0.240 nan 8.230 nan 0.000 0.426 289 F N 6.210 126.099 119.950 -0.102 0.000 2.382 289 F HA 0.401 4.902 4.527 -0.044 0.000 0.361 289 F C -0.247 175.469 175.800 -0.139 0.000 1.109 289 F CA -1.070 56.870 58.000 -0.099 0.000 1.031 289 F CB 1.197 40.115 39.000 -0.136 0.000 1.234 289 F HN 0.278 nan 8.300 nan 0.000 0.445 290 L N 4.406 125.669 121.223 0.066 0.000 2.358 290 L HA 0.218 4.533 4.340 -0.040 0.000 0.274 290 L C 0.453 177.387 176.870 0.107 0.000 1.136 290 L CA -0.308 54.568 54.840 0.059 0.000 0.970 290 L CB -0.161 42.004 42.059 0.177 0.000 1.314 290 L HN 0.468 nan 8.230 nan 0.000 0.427 291 N N 2.714 121.447 118.700 0.055 0.000 2.379 291 N HA 0.153 4.869 4.740 -0.040 0.000 0.260 291 N C -0.064 175.465 175.510 0.033 0.000 1.254 291 N CA -0.192 52.877 53.050 0.032 0.000 0.958 291 N CB 0.526 39.027 38.487 0.024 0.000 1.208 291 N HN 0.315 nan 8.380 nan 0.000 0.532 292 K N -0.947 119.459 120.400 0.010 0.000 3.162 292 K HA -0.185 4.111 4.320 -0.040 0.000 0.268 292 K C 0.224 176.832 176.600 0.013 0.000 1.062 292 K CA 0.670 56.957 56.287 -0.001 0.000 0.769 292 K CB -2.237 30.259 32.500 -0.007 0.000 1.274 292 K HN 0.609 nan 8.250 nan 0.000 0.478 293 T N 1.017 115.584 114.554 0.022 0.000 2.821 293 T HA -0.162 4.163 4.350 -0.040 0.000 0.267 293 T C 1.659 176.356 174.700 -0.005 0.000 1.046 293 T CA 1.774 63.886 62.100 0.020 0.000 1.139 293 T CB -0.172 68.718 68.868 0.036 0.000 0.871 293 T HN 0.594 nan 8.240 nan 0.000 0.454 294 D N 1.752 122.145 120.400 -0.012 0.000 2.144 294 D HA -0.105 4.511 4.640 -0.040 0.000 0.199 294 D C 2.052 178.345 176.300 -0.013 0.000 0.984 294 D CA 0.963 54.953 54.000 -0.017 0.000 0.834 294 D CB -0.730 40.053 40.800 -0.029 0.000 0.955 294 D HN 0.357 nan 8.370 nan 0.000 0.465 295 L N -0.532 120.682 121.223 -0.015 0.000 2.156 295 L HA -0.044 4.272 4.340 -0.040 0.000 0.208 295 L C 2.595 179.460 176.870 -0.009 0.000 1.095 295 L CA 0.284 55.115 54.840 -0.015 0.000 0.770 295 L CB -0.348 41.695 42.059 -0.027 0.000 0.914 295 L HN 0.066 nan 8.230 nan 0.000 0.439 296 L N 0.463 121.690 121.223 0.006 0.000 2.056 296 L HA -0.204 4.112 4.340 -0.040 0.000 0.207 296 L C 2.408 179.290 176.870 0.021 0.000 1.078 296 L CA 1.809 56.670 54.840 0.036 0.000 0.749 296 L CB -0.549 41.539 42.059 0.049 0.000 0.901 296 L HN 0.250 nan 8.230 nan 0.000 0.433 297 E N -0.463 119.735 120.200 -0.002 0.000 2.058 297 E HA -0.277 4.048 4.350 -0.040 0.000 0.194 297 E C 2.007 178.606 176.600 -0.003 0.000 0.997 297 E CA 1.838 58.233 56.400 -0.009 0.000 0.801 297 E CB -0.117 29.574 29.700 -0.014 0.000 0.746 297 E HN 0.664 nan 8.360 nan 0.000 0.450 298 E N 0.298 120.498 120.200 0.000 0.000 2.047 298 E HA -0.210 4.116 4.350 -0.040 0.000 0.191 298 E C 2.118 178.715 176.600 -0.005 0.000 0.987 298 E CA 1.192 57.594 56.400 0.004 0.000 0.799 298 E CB -0.082 29.626 29.700 0.013 0.000 0.752 298 E HN 0.123 nan 8.360 nan 0.000 0.449 299 K N 1.044 121.440 120.400 -0.008 0.000 2.032 299 K HA -0.170 4.126 4.320 -0.040 0.000 0.209 299 K C 2.173 178.777 176.600 0.006 0.000 1.048 299 K CA 1.662 57.940 56.287 -0.015 0.000 0.927 299 K CB -0.172 32.301 32.500 -0.045 0.000 0.712 299 K HN 0.151 nan 8.250 nan 0.000 0.441 300 V N -0.773 119.152 119.914 0.018 0.000 2.828 300 V HA -0.219 3.876 4.120 -0.040 0.000 0.260 300 V C 1.601 177.562 176.094 -0.222 0.000 1.101 300 V CA 1.607 63.877 62.300 -0.050 0.000 1.123 300 V CB -0.729 31.060 31.823 -0.057 0.000 0.704 300 V HN 0.345 nan 8.190 nan 0.000 0.493 301 Q N 0.397 120.101 119.800 -0.160 0.000 2.432 301 Q HA 0.127 4.443 4.340 -0.040 0.000 0.205 301 Q C 1.901 177.788 176.000 -0.188 0.000 0.945 301 Q CA 1.417 57.099 55.803 -0.202 0.000 0.924 301 Q CB 0.594 29.313 28.738 -0.032 0.000 1.016 301 Q HN 0.847 nan 8.270 nan 0.000 0.503 302 V N -5.358 114.483 119.914 -0.122 0.000 3.426 302 V HA 0.297 4.393 4.120 -0.040 0.000 0.279 302 V C 0.241 176.327 176.094 -0.014 0.000 1.544 302 V CA -0.440 61.833 62.300 -0.045 0.000 1.017 302 V CB 0.925 32.743 31.823 -0.008 0.000 0.821 302 V HN -0.127 nan 8.190 nan 0.000 0.432 303 V N 0.598 120.509 119.914 -0.005 0.000 2.841 303 V HA 0.705 4.800 4.120 -0.040 0.000 0.310 303 V C -0.417 175.771 176.094 0.156 0.000 1.090 303 V CA -0.054 62.308 62.300 0.104 0.000 0.930 303 V CB 1.714 33.596 31.823 0.098 0.000 1.014 303 V HN 0.288 nan 8.190 nan 0.000 0.425 304 S N 2.450 118.271 115.700 0.203 0.000 2.451 304 S HA 0.490 4.935 4.470 -0.040 0.000 0.301 304 S C 0.798 175.489 174.600 0.151 0.000 1.116 304 S CA -0.576 57.681 58.200 0.096 0.000 1.093 304 S CB 1.121 64.368 63.200 0.078 0.000 1.017 304 S HN 0.766 nan 8.310 nan 0.000 0.482 305 I N 4.408 124.769 120.570 -0.348 0.000 2.756 305 I HA -0.029 4.117 4.170 -0.040 0.000 0.262 305 I C 2.126 178.176 176.117 -0.112 0.000 1.225 305 I CA 0.917 61.865 61.300 -0.587 0.000 1.472 305 I CB -0.023 37.157 38.000 -1.366 0.000 1.094 305 I HN 0.560 nan 8.210 nan 0.000 0.454 306 K N 0.982 121.317 120.400 -0.109 0.000 2.147 306 K HA -0.171 4.125 4.320 -0.040 0.000 0.205 306 K C 1.255 177.875 176.600 0.033 0.000 1.049 306 K CA 1.305 57.614 56.287 0.037 0.000 0.936 306 K CB -0.379 32.187 32.500 0.110 0.000 0.722 306 K HN 0.423 nan 8.250 nan 0.000 0.446 307 D N -0.835 119.584 120.400 0.031 0.000 2.371 307 D HA -0.115 4.501 4.640 -0.040 0.000 0.221 307 D C 0.903 176.909 176.300 -0.489 0.000 0.986 307 D CA 0.826 54.707 54.000 -0.199 0.000 0.899 307 D CB 0.096 40.745 40.800 -0.251 0.000 0.902 307 D HN 0.311 nan 8.370 nan 0.000 0.530 308 Y N -1.760 118.552 120.300 0.020 0.000 2.512 308 Y HA 0.247 4.773 4.550 -0.040 0.000 0.268 308 Y C 0.210 175.831 175.900 -0.464 0.000 1.102 308 Y CA -0.286 57.736 58.100 -0.129 0.000 1.261 308 Y CB 0.654 39.165 38.460 0.084 0.000 1.250 308 Y HN -0.237 nan 8.280 nan 0.000 0.506 309 F N 0.523 120.569 119.950 0.161 0.000 2.676 309 F HA 0.338 4.841 4.527 -0.040 0.000 0.371 309 F C 0.671 176.494 175.800 0.040 0.000 1.141 309 F CA -0.935 57.143 58.000 0.129 0.000 1.133 309 F CB 0.750 39.887 39.000 0.228 0.000 1.376 309 F HN -0.156 nan 8.300 nan 0.000 0.491 310 L N 0.550 121.849 121.223 0.125 0.000 2.030 310 L HA -0.307 4.008 4.340 -0.040 0.000 0.222 310 L C 2.177 179.098 176.870 0.085 0.000 1.082 310 L CA 1.692 56.580 54.840 0.080 0.000 0.785 310 L CB -0.282 41.809 42.059 0.054 0.000 0.895 310 L HN 0.520 nan 8.230 nan 0.000 0.439 311 E N -0.367 119.924 120.200 0.152 0.000 2.208 311 E HA -0.236 4.089 4.350 -0.040 0.000 0.202 311 E C 0.578 177.169 176.600 -0.015 0.000 1.014 311 E CA 0.796 57.288 56.400 0.153 0.000 0.819 311 E CB -0.309 29.627 29.700 0.392 0.000 0.735 311 E HN 0.270 nan 8.360 nan 0.000 0.469 312 F N 2.129 121.810 119.950 -0.449 0.000 2.590 312 F HA -0.040 4.463 4.527 -0.040 0.000 0.389 312 F C 0.147 175.787 175.800 -0.267 0.000 1.049 312 F CA 0.119 57.724 58.000 -0.659 0.000 1.199 312 F CB 0.353 38.856 39.000 -0.828 0.000 1.058 312 F HN -0.114 nan 8.300 nan 0.000 0.556 313 E N 5.848 125.531 120.200 -0.862 0.000 2.325 313 E HA 0.625 4.951 4.350 -0.040 0.000 0.248 313 E C -0.429 175.696 176.600 -0.792 0.000 0.912 313 E CA -0.642 55.395 56.400 -0.604 0.000 0.782 313 E CB 0.936 30.471 29.700 -0.276 0.000 1.264 313 E HN 0.816 nan 8.360 nan 0.000 0.417 314 G N 1.718 110.010 108.800 -0.847 0.000 2.325 314 G HA2 0.109 4.044 3.960 -0.040 0.000 0.295 314 G HA3 0.109 4.044 3.960 -0.040 0.000 0.295 314 G C -1.720 173.083 174.900 -0.161 0.000 1.274 314 G CA -0.791 43.998 45.100 -0.519 0.000 0.857 314 G HN 0.321 nan 8.290 nan 0.000 0.499 315 D N 1.235 121.672 120.400 0.062 0.000 2.352 315 D HA 0.361 4.976 4.640 -0.040 0.000 0.245 315 D C -0.708 175.830 176.300 0.395 0.000 1.224 315 D CA -2.056 52.062 54.000 0.197 0.000 0.879 315 D CB 1.628 42.504 40.800 0.126 0.000 1.057 315 D HN 0.058 nan 8.370 nan 0.000 0.491 316 P HA -0.120 nan 4.420 nan 0.000 0.230 316 P C 0.465 177.804 177.300 0.064 0.000 1.158 316 P CA 0.811 64.006 63.100 0.157 0.000 0.769 316 P CB 0.236 32.007 31.700 0.118 0.000 0.807 317 H N -1.794 117.312 119.070 0.059 0.000 2.539 317 H HA 0.158 4.690 4.556 -0.040 0.000 0.269 317 H C 0.388 175.738 175.328 0.036 0.000 0.980 317 H CA -0.000 56.071 56.048 0.038 0.000 1.152 317 H CB -0.359 29.427 29.762 0.041 0.000 1.407 317 H HN 0.125 nan 8.280 nan 0.000 0.564 318 C N 1.445 120.838 119.300 0.156 0.000 2.239 318 C HA 0.146 4.581 4.460 -0.040 0.000 0.325 318 C C 1.959 176.983 174.990 0.057 0.000 1.231 318 C CA -0.947 58.133 59.018 0.104 0.000 1.652 318 C CB -1.518 26.291 27.740 0.115 0.000 2.284 318 C HN 0.584 nan 8.230 nan 0.000 0.499 319 L N 6.005 127.236 121.223 0.013 0.000 1.990 319 L HA -0.108 4.208 4.340 -0.040 0.000 0.213 319 L C 2.628 179.466 176.870 -0.053 0.000 1.072 319 L CA 1.970 56.789 54.840 -0.035 0.000 0.755 319 L CB -0.630 41.395 42.059 -0.056 0.000 0.889 319 L HN 0.736 nan 8.230 nan 0.000 0.432 320 R N -0.187 120.290 120.500 -0.039 0.000 2.117 320 R HA -0.172 4.144 4.340 -0.040 0.000 0.243 320 R C 1.943 178.264 176.300 0.035 0.000 1.143 320 R CA 1.801 57.878 56.100 -0.038 0.000 0.968 320 R CB -0.727 29.569 30.300 -0.007 0.000 0.863 320 R HN 0.590 nan 8.270 nan 0.000 0.444 321 D N -0.298 120.163 120.400 0.101 0.000 2.194 321 D HA -0.072 4.543 4.640 -0.040 0.000 0.204 321 D C 1.950 178.462 176.300 0.353 0.000 0.964 321 D CA 0.750 54.874 54.000 0.207 0.000 0.846 321 D CB 0.121 41.066 40.800 0.240 0.000 0.962 321 D HN 0.035 nan 8.370 nan 0.000 0.490 322 V N 1.281 121.317 119.914 0.204 0.000 2.379 322 V HA -0.209 3.887 4.120 -0.040 0.000 0.245 322 V C 2.485 178.660 176.094 0.135 0.000 1.044 322 V CA 1.352 63.704 62.300 0.087 0.000 1.036 322 V CB -0.492 31.233 31.823 -0.164 0.000 0.664 322 V HN 0.140 nan 8.190 nan 0.000 0.453 323 Q N 0.040 119.862 119.800 0.036 0.000 2.084 323 Q HA -0.232 4.083 4.340 -0.040 0.000 0.202 323 Q C 2.361 178.459 176.000 0.163 0.000 0.978 323 Q CA 1.561 57.369 55.803 0.009 0.000 0.844 323 Q CB -0.238 28.248 28.738 -0.419 0.000 0.898 323 Q HN 0.598 nan 8.270 nan 0.000 0.426 324 K N 0.111 120.607 120.400 0.160 0.000 2.026 324 K HA -0.171 4.125 4.320 -0.040 0.000 0.208 324 K C 1.919 178.621 176.600 0.171 0.000 1.048 324 K CA 1.311 57.700 56.287 0.170 0.000 0.929 324 K CB -0.286 32.304 32.500 0.150 0.000 0.713 324 K HN 0.104 nan 8.250 nan 0.000 0.439 325 F N 2.085 122.108 119.950 0.121 0.000 2.095 325 F HA -0.188 4.315 4.527 -0.040 0.000 0.298 325 F C 1.754 177.591 175.800 0.063 0.000 1.104 325 F CA 1.368 59.441 58.000 0.122 0.000 1.232 325 F CB -0.324 38.843 39.000 0.277 0.000 0.987 325 F HN -0.103 nan 8.300 nan 0.000 0.475 326 L N -0.652 120.528 121.223 -0.072 0.000 2.017 326 L HA -0.235 4.080 4.340 -0.040 0.000 0.208 326 L C 2.423 179.279 176.870 -0.023 0.000 1.073 326 L CA 1.214 55.988 54.840 -0.109 0.000 0.745 326 L CB -1.055 41.064 42.059 0.100 0.000 0.894 326 L HN 0.017 nan 8.230 nan 0.000 0.432 327 V N -0.049 119.862 119.914 -0.005 0.000 2.287 327 V HA -0.316 3.780 4.120 -0.040 0.000 0.248 327 V C 2.410 178.441 176.094 -0.104 0.000 1.053 327 V CA 1.975 64.211 62.300 -0.106 0.000 1.027 327 V CB -0.565 31.119 31.823 -0.231 0.000 0.646 327 V HN 0.459 nan 8.190 nan 0.000 0.447 328 E N -0.791 119.331 120.200 -0.129 0.000 2.070 328 E HA -0.270 4.056 4.350 -0.040 0.000 0.197 328 E C 2.289 178.775 176.600 -0.189 0.000 1.004 328 E CA 1.921 58.239 56.400 -0.137 0.000 0.805 328 E CB -0.355 29.270 29.700 -0.126 0.000 0.744 328 E HN 0.635 nan 8.360 nan 0.000 0.451 329 C N -0.022 119.066 119.300 -0.354 0.000 2.413 329 C HA -0.158 4.278 4.460 -0.040 0.000 0.276 329 C C 2.356 177.146 174.990 -0.333 0.000 1.236 329 C CA 0.637 59.403 59.018 -0.420 0.000 1.735 329 C CB -1.030 26.317 27.740 -0.654 0.000 2.031 329 C HN 0.353 nan 8.230 nan 0.000 0.474 330 F N 0.622 120.442 119.950 -0.216 0.000 2.163 330 F HA -0.028 4.475 4.527 -0.039 0.000 0.297 330 F C 2.598 178.393 175.800 -0.009 0.000 1.094 330 F CA 1.583 59.471 58.000 -0.186 0.000 1.290 330 F CB -0.578 38.132 39.000 -0.484 0.000 1.017 330 F HN 0.099 nan 8.300 nan 0.000 0.483 331 R N 0.645 121.208 120.500 0.104 0.000 2.081 331 R HA -0.112 4.204 4.340 -0.040 0.000 0.235 331 R C 2.358 178.699 176.300 0.067 0.000 1.131 331 R CA 1.567 57.719 56.100 0.088 0.000 0.960 331 R CB -0.965 29.339 30.300 0.007 0.000 0.856 331 R HN 0.326 nan 8.270 nan 0.000 0.436 332 G N 0.599 109.406 108.800 0.012 0.000 2.535 332 G HA2 -0.189 3.747 3.960 -0.040 0.000 0.218 332 G HA3 -0.189 3.747 3.960 -0.040 0.000 0.218 332 G C 1.132 176.040 174.900 0.014 0.000 1.122 332 G CA 0.310 45.409 45.100 -0.002 0.000 0.769 332 G HN 0.207 nan 8.290 nan 0.000 0.549 333 K N 0.323 120.754 120.400 0.051 0.000 2.305 333 K HA 0.068 4.364 4.320 -0.040 0.000 0.199 333 K C 0.996 177.615 176.600 0.031 0.000 1.047 333 K CA -0.011 56.308 56.287 0.053 0.000 0.976 333 K CB 0.130 32.701 32.500 0.119 0.000 0.765 333 K HN 0.319 nan 8.250 nan 0.000 0.474 334 R N 1.528 122.056 120.500 0.047 0.000 2.449 334 R HA 0.132 4.448 4.340 -0.040 0.000 0.296 334 R C -0.034 176.260 176.300 -0.010 0.000 1.047 334 R CA 0.222 56.321 56.100 -0.001 0.000 1.018 334 R CB 0.414 30.724 30.300 0.017 0.000 0.962 334 R HN -0.068 nan 8.270 nan 0.000 0.428 335 R N 3.267 123.752 120.500 -0.026 0.000 2.337 335 R HA 0.199 4.515 4.340 -0.040 0.000 0.319 335 R C -0.716 175.570 176.300 -0.025 0.000 0.954 335 R CA -0.447 55.640 56.100 -0.022 0.000 0.840 335 R CB 0.980 31.265 30.300 -0.025 0.000 1.164 335 R HN 0.820 nan 8.270 nan 0.000 0.472 342 L N 3.462 124.489 121.223 -0.326 0.000 2.277 342 L HA 0.471 4.787 4.340 -0.040 0.000 0.284 342 L C -0.983 175.790 176.870 -0.161 0.000 1.028 342 L CA -0.816 53.931 54.840 -0.156 0.000 0.835 342 L CB 0.216 42.292 42.059 0.029 0.000 1.215 342 L HN 0.138 nan 8.230 nan 0.000 0.425 343 Y N 4.877 125.220 120.300 0.072 0.000 2.309 343 Y HA 0.518 5.045 4.550 -0.038 0.000 0.327 343 Y C 0.697 176.591 175.900 -0.011 0.000 1.172 343 Y CA -0.153 57.940 58.100 -0.011 0.000 1.280 343 Y CB 0.599 39.059 38.460 0.001 0.000 1.234 343 Y HN 0.653 nan 8.280 nan 0.000 0.512 344 H N 0.475 119.458 119.070 -0.145 0.000 2.985 344 H HA 0.599 5.131 4.556 -0.040 0.000 0.360 344 H C -1.617 173.336 175.328 -0.626 0.000 1.221 344 H CA -0.992 54.904 56.048 -0.253 0.000 1.121 344 H CB 1.931 31.513 29.762 -0.299 0.000 1.854 344 H HN 0.735 nan 8.280 nan 0.000 0.551 345 H N 0.881 119.853 119.070 -0.164 0.000 3.046 345 H HA 0.260 4.793 4.556 -0.038 0.000 0.363 345 H C -1.261 173.846 175.328 -0.369 0.000 1.203 345 H CA -0.547 55.312 56.048 -0.315 0.000 1.169 345 H CB 2.082 31.726 29.762 -0.197 0.000 1.851 345 H HN 0.427 nan 8.280 nan 0.000 0.546 346 F N 1.767 121.779 119.950 0.102 0.000 2.404 346 F HA 0.368 4.871 4.527 -0.040 0.000 0.354 346 F C 0.877 176.652 175.800 -0.042 0.000 1.122 346 F CA -0.478 57.544 58.000 0.036 0.000 1.080 346 F CB 1.715 40.744 39.000 0.048 0.000 1.131 346 F HN 0.399 nan 8.300 nan 0.000 0.471 347 T N -1.292 113.300 114.554 0.064 0.000 2.887 347 T HA 0.674 4.999 4.350 -0.040 0.000 0.292 347 T C -0.604 174.085 174.700 -0.020 0.000 1.087 347 T CA -0.877 61.188 62.100 -0.059 0.000 1.009 347 T CB 1.978 70.678 68.868 -0.280 0.000 1.203 347 T HN 0.343 nan 8.240 nan 0.000 0.518 348 T N 1.224 115.752 114.554 -0.043 0.000 3.077 348 T HA 0.573 4.899 4.350 -0.040 0.000 0.359 348 T C 1.261 175.930 174.700 -0.053 0.000 1.108 348 T CA -0.155 61.920 62.100 -0.040 0.000 1.170 348 T CB 0.626 69.469 68.868 -0.042 0.000 1.045 348 T HN 0.908 nan 8.240 nan 0.000 0.505 349 A N 2.705 125.506 122.820 -0.031 0.000 2.084 349 A HA -0.066 4.230 4.320 -0.040 0.000 0.221 349 A C 1.985 179.520 177.584 -0.082 0.000 1.161 349 A CA 1.461 53.492 52.037 -0.010 0.000 0.653 349 A CB -0.765 18.263 19.000 0.047 0.000 0.802 349 A HN 0.933 nan 8.150 nan 0.000 0.457 350 I N -3.478 117.025 120.570 -0.111 0.000 3.251 350 I HA 0.076 4.222 4.170 -0.040 0.000 0.277 350 I C 0.556 176.577 176.117 -0.161 0.000 1.268 350 I CA 0.249 61.450 61.300 -0.165 0.000 1.449 350 I CB -0.184 37.690 38.000 -0.211 0.000 1.083 350 I HN 0.162 nan 8.210 nan 0.000 0.464 351 N N 2.006 120.631 118.700 -0.126 0.000 2.462 351 N HA 0.134 4.849 4.740 -0.040 0.000 0.242 351 N C 0.644 176.083 175.510 -0.118 0.000 1.010 351 N CA 0.058 53.040 53.050 -0.113 0.000 0.939 351 N CB 1.339 39.775 38.487 -0.084 0.000 1.127 351 N HN 0.038 nan 8.380 nan 0.000 0.509 352 T N 2.424 116.898 114.554 -0.133 0.000 2.720 352 T HA -0.110 4.216 4.350 -0.040 0.000 0.268 352 T C 1.288 175.911 174.700 -0.127 0.000 1.037 352 T CA 1.136 63.146 62.100 -0.150 0.000 1.144 352 T CB 0.152 68.929 68.868 -0.152 0.000 0.864 352 T HN 0.513 nan 8.240 nan 0.000 0.444 353 E N 1.248 121.390 120.200 -0.096 0.000 2.077 353 E HA -0.104 4.222 4.350 -0.040 0.000 0.193 353 E C 2.202 178.764 176.600 -0.063 0.000 0.989 353 E CA 0.594 56.950 56.400 -0.074 0.000 0.800 353 E CB -0.604 29.063 29.700 -0.055 0.000 0.746 353 E HN 0.530 nan 8.360 nan 0.000 0.452 354 N N 0.787 119.450 118.700 -0.063 0.000 2.084 354 N HA -0.146 4.570 4.740 -0.040 0.000 0.190 354 N C 1.759 177.233 175.510 -0.060 0.000 1.030 354 N CA 0.988 54.007 53.050 -0.052 0.000 0.849 354 N CB 0.075 38.532 38.487 -0.050 0.000 1.012 354 N HN 0.050 nan 8.380 nan 0.000 0.423 355 I N 1.589 122.113 120.570 -0.078 0.000 2.315 355 I HA -0.174 3.972 4.170 -0.040 0.000 0.248 355 I C 2.623 178.722 176.117 -0.031 0.000 1.117 355 I CA 0.746 62.008 61.300 -0.063 0.000 1.404 355 I CB -1.193 36.718 38.000 -0.150 0.000 1.071 355 I HN 0.273 nan 8.210 nan 0.000 0.419 356 R N 1.392 121.848 120.500 -0.073 0.000 2.083 356 R HA -0.208 4.108 4.340 -0.040 0.000 0.237 356 R C 2.428 178.747 176.300 0.032 0.000 1.137 356 R CA 1.936 58.009 56.100 -0.045 0.000 0.951 356 R CB -0.248 29.999 30.300 -0.088 0.000 0.851 356 R HN 0.373 nan 8.270 nan 0.000 0.434 357 L N -1.037 120.188 121.223 0.003 0.000 2.156 357 L HA 0.008 4.324 4.340 -0.040 0.000 0.208 357 L C 2.024 178.891 176.870 -0.004 0.000 1.095 357 L CA 1.216 56.062 54.840 0.010 0.000 0.770 357 L CB -0.858 41.202 42.059 0.002 0.000 0.914 357 L HN -0.111 nan 8.230 nan 0.000 0.439 358 V N -0.468 119.427 119.914 -0.033 0.000 2.358 358 V HA -0.224 3.871 4.120 -0.040 0.000 0.246 358 V C 2.430 178.482 176.094 -0.070 0.000 1.047 358 V CA 1.999 64.208 62.300 -0.151 0.000 1.035 358 V CB -0.784 30.887 31.823 -0.253 0.000 0.658 358 V HN 0.500 nan 8.190 nan 0.000 0.452 359 F N 0.891 120.834 119.950 -0.011 0.000 2.293 359 F HA -0.092 4.416 4.527 -0.032 0.000 0.300 359 F C 2.488 178.321 175.800 0.055 0.000 1.086 359 F CA 1.575 59.637 58.000 0.102 0.000 1.375 359 F CB -0.268 38.821 39.000 0.149 0.000 1.045 359 F HN -0.048 nan 8.300 nan 0.000 0.516 360 R N 0.313 120.830 120.500 0.028 0.000 2.081 360 R HA -0.164 4.151 4.340 -0.040 0.000 0.235 360 R C 1.970 178.209 176.300 -0.102 0.000 1.131 360 R CA 2.004 58.087 56.100 -0.027 0.000 0.960 360 R CB -0.448 29.875 30.300 0.038 0.000 0.856 360 R HN 0.236 nan 8.270 nan 0.000 0.436 361 D N -0.247 120.101 120.400 -0.087 0.000 2.117 361 D HA -0.140 4.475 4.640 -0.040 0.000 0.197 361 D C 1.957 178.190 176.300 -0.113 0.000 0.987 361 D CA 1.223 55.190 54.000 -0.055 0.000 0.829 361 D CB -0.150 40.660 40.800 0.017 0.000 0.961 361 D HN 0.093 nan 8.370 nan 0.000 0.460 362 V N 1.523 121.312 119.914 -0.208 0.000 2.255 362 V HA -0.281 3.815 4.120 -0.040 0.000 0.247 362 V C 2.580 178.491 176.094 -0.304 0.000 1.051 362 V CA 1.922 64.088 62.300 -0.224 0.000 1.018 362 V CB -0.491 31.200 31.823 -0.220 0.000 0.641 362 V HN 0.186 nan 8.190 nan 0.000 0.445 363 K N -0.136 119.973 120.400 -0.486 0.000 2.044 363 K HA -0.280 4.015 4.320 -0.040 0.000 0.210 363 K C 1.832 178.315 176.600 -0.195 0.000 1.049 363 K CA 2.307 58.403 56.287 -0.318 0.000 0.927 363 K CB -0.345 31.959 32.500 -0.326 0.000 0.713 363 K HN 0.490 nan 8.250 nan 0.000 0.443 364 D N -0.032 120.270 120.400 -0.163 0.000 2.097 364 D HA -0.131 4.485 4.640 -0.040 0.000 0.195 364 D C 1.898 178.126 176.300 -0.120 0.000 0.989 364 D CA 1.631 55.557 54.000 -0.122 0.000 0.827 364 D CB -0.644 40.185 40.800 0.048 0.000 0.966 364 D HN 0.299 nan 8.370 nan 0.000 0.456 365 T N 1.379 115.858 114.554 -0.125 0.000 2.652 365 T HA -0.122 4.204 4.350 -0.040 0.000 0.267 365 T C 2.247 176.830 174.700 -0.194 0.000 1.039 365 T CA 0.828 62.803 62.100 -0.208 0.000 1.153 365 T CB -0.347 68.254 68.868 -0.444 0.000 0.863 365 T HN 0.151 nan 8.240 nan 0.000 0.428 366 I N 0.704 121.161 120.570 -0.190 0.000 2.163 366 I HA -0.159 3.987 4.170 -0.040 0.000 0.243 366 I C 2.335 178.361 176.117 -0.151 0.000 1.085 366 I CA 1.310 62.527 61.300 -0.139 0.000 1.347 366 I CB -0.471 37.470 38.000 -0.097 0.000 1.044 366 I HN 0.200 nan 8.210 nan 0.000 0.408 367 L N -0.201 120.882 121.223 -0.234 0.000 2.131 367 L HA -0.221 4.094 4.340 -0.040 0.000 0.210 367 L C 2.494 179.192 176.870 -0.288 0.000 1.092 367 L CA 1.111 55.771 54.840 -0.299 0.000 0.759 367 L CB -0.781 41.034 42.059 -0.406 0.000 0.903 367 L HN 0.393 nan 8.230 nan 0.000 0.435 368 H N -1.079 117.962 119.070 -0.048 0.000 2.544 368 H HA 0.120 4.654 4.556 -0.038 0.000 0.269 368 H C 0.328 175.645 175.328 -0.018 0.000 0.970 368 H CA 0.118 56.148 56.048 -0.030 0.000 1.219 368 H CB -0.088 29.658 29.762 -0.026 0.000 1.421 368 H HN 0.303 nan 8.280 nan 0.000 0.555 369 D N 0.000 120.430 120.400 0.050 0.000 6.856 369 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 369 D CA 0.000 54.030 54.000 0.050 0.000 0.868 369 D CB 0.000 40.824 40.800 0.040 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683