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 3n11_1_A DATA FIRST_RESID 31 DATA SEQUENCE LGSKLLVGYW HNFDNGTGII KLKDVSPKWD VINVSFGETG GDRSTVEFSP DATA SEQUENCE VYGTDADFKS DISYLKSKGK KVVLSIGGQN GVVLLPDNAA KDRFINSIQS DATA SEQUENCE LIDKYGFDGI DIDLESGIYL NGNDTNFKNP TTPQIVNLIS AIRTISDHYG DATA SEQUENCE PDFLLSMAPE TAYVQGGYSA YGSIWGAYLP IIYGVKDKLT YIHVQHYNAG DATA SEQUENCE SGIGMDGNNY NQGTADYEVA MADMLLHGFP VGGNANNIFP ALRSDQVMIG DATA SEQUENCE LPAAPAAAPS GGYISPTEMK KALNYIIKGV PFGGKYKLSN QSGYPAFRGL DATA SEQUENCE MSWSINWDAK NNFEFSNNYR TYFDG 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.876 176.870 0.009 0.000 1.165 31 L CA 0.000 54.853 54.840 0.022 0.000 0.813 31 L CB 0.000 42.088 42.059 0.048 0.000 0.961 32 G N 0.472 109.269 108.800 -0.004 0.000 2.664 32 G HA2 0.253 4.678 3.960 0.774 0.000 0.242 32 G HA3 0.253 4.678 3.960 0.774 0.000 0.242 32 G C 0.991 175.863 174.900 -0.045 0.000 1.225 32 G CA 0.340 45.426 45.100 -0.024 0.000 0.849 32 G HN 0.799 nan 8.290 nan 0.000 0.581 33 S N -0.833 114.836 115.700 -0.052 0.000 2.496 33 S HA 0.158 5.092 4.470 0.774 0.000 0.224 33 S C 0.727 175.245 174.600 -0.138 0.000 0.996 33 S CA 0.480 58.642 58.200 -0.063 0.000 0.927 33 S CB 0.245 63.431 63.200 -0.025 0.000 0.774 33 S HN 0.319 nan 8.310 nan 0.000 0.524 34 K N 1.618 121.898 120.400 -0.199 0.000 2.616 34 K HA 0.498 5.282 4.320 0.774 0.000 0.241 34 K C -1.360 174.971 176.600 -0.449 0.000 0.961 34 K CA -0.098 55.923 56.287 -0.443 0.000 0.942 34 K CB 1.655 33.883 32.500 -0.453 0.000 1.153 34 K HN 0.285 nan 8.250 nan 0.000 0.452 35 L N 2.983 123.935 121.223 -0.451 0.000 2.344 35 L HA 0.578 5.383 4.340 0.774 0.000 0.272 35 L C -0.026 176.760 176.870 -0.141 0.000 1.035 35 L CA -1.130 53.562 54.840 -0.246 0.000 0.807 35 L CB 1.173 43.087 42.059 -0.242 0.000 1.237 35 L HN 0.268 nan 8.230 nan 0.000 0.442 36 L N 3.084 124.347 121.223 0.066 0.000 2.298 36 L HA 0.484 5.289 4.340 0.774 0.000 0.284 36 L C -0.780 176.328 176.870 0.396 0.000 1.013 36 L CA -0.665 54.346 54.840 0.285 0.000 0.824 36 L CB 1.826 44.031 42.059 0.243 0.000 1.221 36 L HN 0.269 nan 8.230 nan 0.000 0.418 37 V N 2.396 122.508 119.914 0.330 0.000 2.370 37 V HA 0.655 5.240 4.120 0.774 0.000 0.283 37 V C 0.514 176.680 176.094 0.120 0.000 1.023 37 V CA -0.429 61.979 62.300 0.180 0.000 0.857 37 V CB 1.531 33.358 31.823 0.006 0.000 0.985 37 V HN 0.847 nan 8.190 nan 0.000 0.443 38 G N 3.153 111.864 108.800 -0.149 0.000 2.530 38 G HA2 0.592 5.017 3.960 0.774 0.000 0.316 38 G HA3 0.592 5.017 3.960 0.774 0.000 0.316 38 G C -1.365 173.244 174.900 -0.484 0.000 1.298 38 G CA -0.485 44.200 45.100 -0.693 0.000 0.948 38 G HN 0.478 nan 8.290 nan 0.000 0.486 39 Y N 0.282 120.398 120.300 -0.308 0.000 2.346 39 Y HA 0.372 5.386 4.550 0.772 0.000 0.330 39 Y C -0.111 175.631 175.900 -0.263 0.000 1.178 39 Y CA 0.023 58.047 58.100 -0.127 0.000 1.331 39 Y CB 1.382 39.932 38.460 0.150 0.000 1.253 39 Y HN 0.610 nan 8.280 nan 0.000 0.529 40 W N 5.010 126.189 121.300 -0.202 0.000 2.538 40 W HA 0.386 5.510 4.660 0.773 0.000 0.322 40 W C -0.931 175.457 176.519 -0.219 0.000 1.028 40 W CA -0.969 56.205 57.345 -0.286 0.000 1.228 40 W CB 0.470 29.816 29.460 -0.190 0.000 1.356 40 W HN 0.555 nan 8.180 nan 0.000 0.452 41 H N 4.604 123.009 119.070 -1.108 0.000 2.955 41 H HA -0.009 5.011 4.556 0.774 0.000 0.290 41 H C 0.298 174.739 175.328 -1.478 0.000 1.047 41 H CA -0.061 55.083 56.048 -1.507 0.000 1.484 41 H CB 0.694 29.329 29.762 -1.878 0.000 1.501 41 H HN 0.348 nan 8.280 nan 0.000 0.521 42 N N 4.706 123.060 118.700 -0.575 0.000 2.843 42 N HA 0.074 5.278 4.740 0.774 0.000 0.284 42 N C -1.581 173.933 175.510 0.006 0.000 1.274 42 N CA -0.192 52.770 53.050 -0.147 0.000 1.045 42 N CB -0.455 38.261 38.487 0.381 0.000 1.370 42 N HN 0.421 nan 8.380 nan 0.000 0.525 43 F N -2.930 116.918 119.950 -0.172 0.000 2.829 43 F HA 0.323 5.315 4.527 0.773 0.000 0.319 43 F C -1.619 174.101 175.800 -0.133 0.000 1.153 43 F CA -1.511 56.423 58.000 -0.110 0.000 0.912 43 F CB 0.530 39.495 39.000 -0.059 0.000 1.292 43 F HN -0.244 nan 8.300 nan 0.000 0.447 44 D N 1.675 122.156 120.400 0.135 0.000 2.441 44 D HA 0.253 5.357 4.640 0.774 0.000 0.231 44 D C -0.164 176.220 176.300 0.140 0.000 1.073 44 D CA -0.332 53.684 54.000 0.027 0.000 0.850 44 D CB 0.798 41.580 40.800 -0.031 0.000 1.062 44 D HN 0.685 nan 8.370 nan 0.000 0.524 45 N N 3.022 121.808 118.700 0.143 0.000 2.251 45 N HA 0.168 5.373 4.740 0.774 0.000 0.217 45 N C 1.139 176.644 175.510 -0.009 0.000 1.124 45 N CA 0.255 53.379 53.050 0.124 0.000 0.843 45 N CB 0.635 39.259 38.487 0.228 0.000 1.024 45 N HN 0.554 nan 8.380 nan 0.000 0.501 46 G N -0.253 108.500 108.800 -0.078 0.000 2.238 46 G HA2 -0.313 4.111 3.960 0.774 0.000 0.217 46 G HA3 -0.313 4.111 3.960 0.774 0.000 0.217 46 G C 0.869 175.621 174.900 -0.247 0.000 0.996 46 G CA 0.450 45.477 45.100 -0.123 0.000 0.632 46 G HN 0.579 nan 8.290 nan 0.000 0.503 47 T N -0.603 113.717 114.554 -0.390 0.000 3.081 47 T HA 0.515 5.330 4.350 0.774 0.000 0.250 47 T C 1.772 176.240 174.700 -0.388 0.000 1.100 47 T CA 1.353 63.136 62.100 -0.528 0.000 1.038 47 T CB 0.626 68.944 68.868 -0.916 0.000 0.962 47 T HN 2.369 nan 8.240 nan 0.000 0.516 48 G N 1.020 109.644 108.800 -0.293 0.000 2.756 48 G HA2 -0.049 4.376 3.960 0.774 0.000 0.678 48 G HA3 -0.049 4.376 3.960 0.774 0.000 0.678 48 G C -0.838 173.870 174.900 -0.320 0.000 1.349 48 G CA -0.612 44.338 45.100 -0.250 0.000 0.847 48 G HN 0.569 nan 8.290 nan 0.000 0.548 49 I N 0.278 120.688 120.570 -0.268 0.000 2.377 49 I HA 0.520 5.155 4.170 0.774 0.000 0.293 49 I C 0.469 176.431 176.117 -0.258 0.000 0.987 49 I CA -0.742 60.366 61.300 -0.319 0.000 1.185 49 I CB 1.565 39.435 38.000 -0.217 0.000 1.341 49 I HN 0.405 nan 8.210 nan 0.000 0.455 50 I N 6.455 126.866 120.570 -0.264 0.000 2.355 50 I HA 0.290 4.924 4.170 0.774 0.000 0.288 50 I C -0.031 176.173 176.117 0.145 0.000 0.999 50 I CA -0.832 60.427 61.300 -0.068 0.000 1.163 50 I CB 1.003 38.991 38.000 -0.019 0.000 1.316 50 I HN 0.470 nan 8.210 nan 0.000 0.454 51 K N 5.146 125.504 120.400 -0.071 0.000 2.414 51 K HA 0.152 4.936 4.320 0.774 0.000 0.272 51 K C 1.020 177.687 176.600 0.110 0.000 0.993 51 K CA -0.262 55.902 56.287 -0.205 0.000 0.964 51 K CB 1.012 33.228 32.500 -0.472 0.000 0.925 51 K HN 0.580 nan 8.250 nan 0.000 0.487 52 L N 2.351 123.672 121.223 0.164 0.000 2.043 52 L HA -0.259 4.546 4.340 0.774 0.000 0.212 52 L C 1.943 178.808 176.870 -0.007 0.000 1.075 52 L CA 1.684 56.492 54.840 -0.053 0.000 0.752 52 L CB -0.339 41.560 42.059 -0.267 0.000 0.891 52 L HN 0.602 nan 8.230 nan 0.000 0.432 53 K N -0.544 119.849 120.400 -0.012 0.000 2.439 53 K HA -0.093 4.691 4.320 0.774 0.000 0.197 53 K C 0.793 177.405 176.600 0.019 0.000 1.041 53 K CA 0.601 56.873 56.287 -0.026 0.000 0.970 53 K CB 0.046 32.425 32.500 -0.202 0.000 0.773 53 K HN 0.290 nan 8.250 nan 0.000 0.479 54 D N 0.285 120.705 120.400 0.032 0.000 2.349 54 D HA 0.009 5.114 4.640 0.774 0.000 0.214 54 D C -0.044 176.329 176.300 0.120 0.000 1.063 54 D CA 0.148 54.181 54.000 0.055 0.000 0.847 54 D CB 0.429 41.245 40.800 0.026 0.000 0.933 54 D HN -0.155 nan 8.370 nan 0.000 0.513 55 V N 1.529 121.531 119.914 0.147 0.000 2.585 55 V HA -0.029 4.555 4.120 0.774 0.000 0.296 55 V C 0.999 177.244 176.094 0.251 0.000 1.035 55 V CA -0.311 62.121 62.300 0.219 0.000 1.084 55 V CB 1.233 33.159 31.823 0.172 0.000 0.953 55 V HN 0.069 nan 8.190 nan 0.000 0.483 56 S N 7.501 123.414 115.700 0.355 0.000 2.563 56 S HA 0.066 5.001 4.470 0.774 0.000 0.294 56 S C -0.742 174.000 174.600 0.237 0.000 1.279 56 S CA -0.687 57.656 58.200 0.239 0.000 1.069 56 S CB 0.605 63.934 63.200 0.215 0.000 0.828 56 S HN 0.740 nan 8.310 nan 0.000 0.497 57 P HA -0.027 nan 4.420 nan 0.000 0.234 57 P C 0.513 177.847 177.300 0.056 0.000 1.167 57 P CA 0.712 63.865 63.100 0.088 0.000 0.763 57 P CB 0.068 31.791 31.700 0.038 0.000 0.835 58 K N -1.001 119.388 120.400 -0.019 0.000 2.283 58 K HA -0.093 4.692 4.320 0.774 0.000 0.202 58 K C 0.487 177.016 176.600 -0.119 0.000 1.048 58 K CA 0.632 56.848 56.287 -0.118 0.000 0.948 58 K CB -0.222 32.138 32.500 -0.233 0.000 0.742 58 K HN 0.262 nan 8.250 nan 0.000 0.458 59 W N 1.849 123.211 121.300 0.104 0.000 2.266 59 W HA 0.041 5.166 4.660 0.774 0.000 0.317 59 W C 0.908 177.458 176.519 0.051 0.000 1.310 59 W CA -0.670 56.733 57.345 0.097 0.000 1.207 59 W CB 0.577 30.091 29.460 0.089 0.000 1.199 59 W HN -0.019 nan 8.180 nan 0.000 0.544 60 D N 1.471 122.034 120.400 0.271 0.000 2.277 60 D HA 0.022 5.127 4.640 0.774 0.000 0.209 60 D C -0.004 176.370 176.300 0.123 0.000 0.970 60 D CA 0.858 54.944 54.000 0.142 0.000 0.874 60 D CB 0.494 41.343 40.800 0.081 0.000 0.982 60 D HN 0.012 nan 8.370 nan 0.000 0.504 61 V N 1.652 121.658 119.914 0.153 0.000 2.709 61 V HA 0.383 4.967 4.120 0.774 0.000 0.308 61 V C -0.332 175.779 176.094 0.029 0.000 1.062 61 V CA -0.722 61.630 62.300 0.086 0.000 0.901 61 V CB 2.777 34.674 31.823 0.123 0.000 1.003 61 V HN -0.092 nan 8.190 nan 0.000 0.425 62 I N 3.914 124.457 120.570 -0.045 0.000 2.382 62 I HA 0.412 5.047 4.170 0.774 0.000 0.285 62 I C -0.494 175.539 176.117 -0.139 0.000 1.007 62 I CA -0.490 60.735 61.300 -0.126 0.000 1.142 62 I CB 1.534 39.436 38.000 -0.164 0.000 1.289 62 I HN 0.518 nan 8.210 nan 0.000 0.453 63 N N 6.260 124.831 118.700 -0.215 0.000 2.521 63 N HA 0.185 5.390 4.740 0.774 0.000 0.236 63 N C -0.432 175.048 175.510 -0.050 0.000 1.067 63 N CA -0.244 52.658 53.050 -0.246 0.000 0.939 63 N CB 1.357 39.430 38.487 -0.691 0.000 1.201 63 N HN 0.230 nan 8.380 nan 0.000 0.511 64 V N 1.871 121.788 119.914 0.005 0.000 2.479 64 V HA 0.073 4.657 4.120 0.774 0.000 0.281 64 V C 0.389 176.550 176.094 0.111 0.000 1.031 64 V CA 0.199 62.613 62.300 0.190 0.000 1.038 64 V CB 0.083 31.995 31.823 0.148 0.000 0.981 64 V HN 0.497 nan 8.190 nan 0.000 0.478 65 S N 6.119 121.899 115.700 0.133 0.000 2.596 65 S HA 0.796 5.730 4.470 0.774 0.000 0.318 65 S C -0.798 173.826 174.600 0.041 0.000 1.097 65 S CA -0.350 57.605 58.200 -0.408 0.000 1.080 65 S CB 0.706 63.373 63.200 -0.890 0.000 0.991 65 S HN 0.476 nan 8.310 nan 0.000 0.471 66 F N 0.246 120.500 119.950 0.506 0.000 2.664 66 F HA 0.641 5.632 4.527 0.773 0.000 0.317 66 F C 0.950 176.959 175.800 0.348 0.000 1.108 66 F CA -1.020 57.191 58.000 0.353 0.000 0.957 66 F CB 1.034 40.194 39.000 0.267 0.000 1.365 66 F HN 0.622 nan 8.300 nan 0.000 0.475 67 G N 0.659 109.718 108.800 0.430 0.000 2.484 67 G HA2 0.374 4.799 3.960 0.774 0.000 0.235 67 G HA3 0.374 4.799 3.960 0.774 0.000 0.235 67 G C -0.909 174.178 174.900 0.311 0.000 1.282 67 G CA -0.230 45.073 45.100 0.338 0.000 0.857 67 G HN 0.587 nan 8.290 nan 0.000 0.571 68 E N -0.379 119.974 120.200 0.255 0.000 2.227 68 E HA 0.509 5.324 4.350 0.774 0.000 0.268 68 E C -0.276 176.406 176.600 0.137 0.000 0.907 68 E CA -0.664 55.840 56.400 0.173 0.000 0.786 68 E CB 2.037 31.822 29.700 0.141 0.000 1.191 68 E HN 0.598 nan 8.360 nan 0.000 0.411 69 T N -1.084 113.531 114.554 0.102 0.000 2.908 69 T HA 0.709 5.524 4.350 0.774 0.000 0.290 69 T C 0.341 175.079 174.700 0.063 0.000 1.034 69 T CA -0.821 61.334 62.100 0.092 0.000 1.010 69 T CB 1.888 70.810 68.868 0.090 0.000 1.068 69 T HN 0.479 nan 8.240 nan 0.000 0.481 70 G N 0.203 109.039 108.800 0.059 0.000 2.890 70 G HA2 0.542 4.966 3.960 0.774 0.000 0.189 70 G HA3 0.542 4.966 3.960 0.774 0.000 0.189 70 G C 1.198 176.119 174.900 0.035 0.000 1.342 70 G CA -0.321 44.805 45.100 0.043 0.000 1.026 70 G HN 0.996 nan 8.290 nan 0.000 0.579 71 G N 0.511 109.328 108.800 0.029 0.000 2.505 71 G HA2 -0.253 4.172 3.960 0.774 0.000 0.220 71 G HA3 -0.253 4.172 3.960 0.774 0.000 0.220 71 G C 1.255 176.169 174.900 0.024 0.000 1.145 71 G CA 1.870 46.984 45.100 0.023 0.000 0.761 71 G HN 0.660 nan 8.290 nan 0.000 0.571 72 D N -0.513 119.906 120.400 0.032 0.000 2.363 72 D HA -0.035 5.070 4.640 0.774 0.000 0.226 72 D C 1.194 177.514 176.300 0.035 0.000 1.020 72 D CA -0.195 53.825 54.000 0.032 0.000 0.892 72 D CB -0.217 40.606 40.800 0.039 0.000 0.900 72 D HN 0.075 nan 8.370 nan 0.000 0.531 73 R N -0.544 119.978 120.500 0.037 0.000 3.610 73 R HA -0.188 4.616 4.340 0.774 0.000 0.274 73 R C 0.545 176.873 176.300 0.047 0.000 1.123 73 R CA 1.129 57.249 56.100 0.033 0.000 0.747 73 R CB -2.821 27.485 30.300 0.010 0.000 1.149 73 R HN 0.589 nan 8.270 nan 0.000 0.471 74 S N -4.696 111.057 115.700 0.089 0.000 2.590 74 S HA 0.053 4.988 4.470 0.774 0.000 0.281 74 S C 0.410 175.143 174.600 0.222 0.000 1.068 74 S CA -0.219 58.069 58.200 0.146 0.000 1.193 74 S CB 0.759 64.016 63.200 0.095 0.000 1.040 74 S HN 0.074 nan 8.310 nan 0.000 0.544 75 T N 3.708 118.350 114.554 0.146 0.000 2.739 75 T HA 0.547 5.361 4.350 0.774 0.000 0.298 75 T C -0.164 174.615 174.700 0.132 0.000 0.929 75 T CA -0.172 62.004 62.100 0.126 0.000 1.014 75 T CB 0.953 69.875 68.868 0.089 0.000 0.914 75 T HN 0.215 nan 8.240 nan 0.000 0.509 76 V N 4.859 124.853 119.914 0.133 0.000 2.614 76 V HA 0.279 4.863 4.120 0.774 0.000 0.291 76 V C 0.425 176.603 176.094 0.139 0.000 1.049 76 V CA -0.364 62.017 62.300 0.135 0.000 1.038 76 V CB 0.812 32.691 31.823 0.093 0.000 0.980 76 V HN 0.736 nan 8.190 nan 0.000 0.481 77 E N 3.322 123.624 120.200 0.170 0.000 2.336 77 E HA 0.633 5.447 4.350 0.774 0.000 0.267 77 E C -1.288 175.487 176.600 0.291 0.000 0.906 77 E CA -0.597 55.921 56.400 0.197 0.000 0.781 77 E CB 3.189 32.971 29.700 0.137 0.000 1.261 77 E HN 0.517 nan 8.360 nan 0.000 0.436 78 F N 0.496 120.521 119.950 0.125 0.000 2.622 78 F HA 0.373 5.365 4.527 0.774 0.000 0.318 78 F C -1.402 174.440 175.800 0.070 0.000 1.135 78 F CA -0.338 57.719 58.000 0.095 0.000 1.015 78 F CB 1.809 40.869 39.000 0.100 0.000 1.275 78 F HN 0.271 nan 8.300 nan 0.000 0.457 79 S N 7.087 122.304 115.700 -0.804 0.000 2.557 79 S HA 0.682 5.617 4.470 0.774 0.000 0.291 79 S C -2.964 170.964 174.600 -1.120 0.000 1.116 79 S CA -1.604 56.182 58.200 -0.690 0.000 0.992 79 S CB 1.706 64.734 63.200 -0.285 0.000 1.028 79 S HN 0.456 nan 8.310 nan 0.000 0.484 80 P HA 0.065 nan 4.420 nan 0.000 0.268 80 P C 0.866 177.848 177.300 -0.530 0.000 1.205 80 P CA -0.196 62.255 63.100 -1.082 0.000 0.771 80 P CB 0.875 31.777 31.700 -1.330 0.000 0.858 81 V N 2.917 122.659 119.914 -0.285 0.000 2.809 81 V HA -0.084 4.500 4.120 0.774 0.000 0.256 81 V C 0.373 176.515 176.094 0.080 0.000 1.080 81 V CA 1.433 63.699 62.300 -0.056 0.000 1.102 81 V CB -1.078 30.757 31.823 0.019 0.000 0.705 81 V HN 0.644 nan 8.190 nan 0.000 0.475 82 Y N -2.092 118.216 120.300 0.013 0.000 2.581 82 Y HA 0.750 5.764 4.550 0.774 0.000 0.345 82 Y C -0.129 175.831 175.900 0.101 0.000 1.036 82 Y CA -0.834 57.306 58.100 0.066 0.000 1.042 82 Y CB 1.122 39.655 38.460 0.122 0.000 1.289 82 Y HN 0.285 nan 8.280 nan 0.000 0.471 83 G N 1.225 110.073 108.800 0.080 0.000 2.733 83 G HA2 0.152 4.577 3.960 0.774 0.000 0.686 83 G HA3 0.152 4.577 3.960 0.774 0.000 0.686 83 G C -0.293 174.605 174.900 -0.004 0.000 1.373 83 G CA -0.498 44.619 45.100 0.028 0.000 0.838 83 G HN 1.582 nan 8.290 nan 0.000 0.588 84 T N -0.903 113.678 114.554 0.045 0.000 2.748 84 T HA 0.412 5.227 4.350 0.774 0.000 0.304 84 T C 1.178 175.934 174.700 0.093 0.000 1.041 84 T CA 0.755 62.885 62.100 0.049 0.000 1.033 84 T CB 0.860 69.758 68.868 0.051 0.000 0.995 84 T HN 0.491 nan 8.240 nan 0.000 0.536 85 D N 1.059 121.530 120.400 0.119 0.000 2.123 85 D HA -0.085 5.019 4.640 0.774 0.000 0.196 85 D C 2.354 178.782 176.300 0.214 0.000 0.992 85 D CA 1.838 55.984 54.000 0.244 0.000 0.833 85 D CB -0.883 40.003 40.800 0.142 0.000 0.954 85 D HN 0.749 nan 8.370 nan 0.000 0.455 86 A N 0.906 123.785 122.820 0.099 0.000 1.902 86 A HA -0.196 4.589 4.320 0.774 0.000 0.217 86 A C 1.858 179.491 177.584 0.080 0.000 1.181 86 A CA 1.740 53.815 52.037 0.064 0.000 0.623 86 A CB -0.437 18.582 19.000 0.031 0.000 0.818 86 A HN 0.028 nan 8.150 nan 0.000 0.443 87 D N -1.098 119.357 120.400 0.092 0.000 2.092 87 D HA -0.137 4.968 4.640 0.774 0.000 0.193 87 D C 1.613 177.967 176.300 0.090 0.000 0.994 87 D CA 1.214 55.264 54.000 0.084 0.000 0.828 87 D CB -0.455 40.403 40.800 0.095 0.000 0.963 87 D HN 0.409 nan 8.370 nan 0.000 0.450 88 F N 1.689 121.607 119.950 -0.053 0.000 2.095 88 F HA -0.160 4.831 4.527 0.774 0.000 0.298 88 F C 2.264 178.051 175.800 -0.021 0.000 1.104 88 F CA 1.497 59.432 58.000 -0.108 0.000 1.232 88 F CB -0.086 38.830 39.000 -0.140 0.000 0.987 88 F HN -0.179 nan 8.300 nan 0.000 0.475 89 K N -0.262 120.249 120.400 0.185 0.000 2.063 89 K HA -0.182 4.603 4.320 0.774 0.000 0.208 89 K C 2.202 178.757 176.600 -0.074 0.000 1.048 89 K CA 1.863 58.179 56.287 0.047 0.000 0.928 89 K CB -0.329 32.204 32.500 0.055 0.000 0.713 89 K HN 0.245 nan 8.250 nan 0.000 0.442 90 S N 1.287 116.967 115.700 -0.034 0.000 2.368 90 S HA -0.135 4.800 4.470 0.774 0.000 0.225 90 S C 1.343 175.913 174.600 -0.050 0.000 1.030 90 S CA 1.575 59.757 58.200 -0.030 0.000 0.999 90 S CB -0.368 62.831 63.200 -0.003 0.000 0.844 90 S HN 0.397 nan 8.310 nan 0.000 0.459 91 D N 1.427 121.759 120.400 -0.113 0.000 2.117 91 D HA -0.025 5.079 4.640 0.774 0.000 0.197 91 D C 1.789 177.982 176.300 -0.178 0.000 0.987 91 D CA 0.774 54.690 54.000 -0.140 0.000 0.829 91 D CB -0.352 40.334 40.800 -0.191 0.000 0.961 91 D HN 0.356 nan 8.370 nan 0.000 0.460 92 I N 0.542 120.911 120.570 -0.335 0.000 2.179 92 I HA -0.243 4.392 4.170 0.774 0.000 0.242 92 I C 2.284 178.301 176.117 -0.167 0.000 1.088 92 I CA 0.799 61.902 61.300 -0.329 0.000 1.357 92 I CB -0.144 37.585 38.000 -0.451 0.000 1.051 92 I HN -0.099 nan 8.210 nan 0.000 0.409 93 S N -0.029 115.602 115.700 -0.115 0.000 2.383 93 S HA -0.254 4.681 4.470 0.774 0.000 0.229 93 S C 1.937 176.524 174.600 -0.021 0.000 1.030 93 S CA 1.415 59.578 58.200 -0.062 0.000 1.002 93 S CB -0.500 62.677 63.200 -0.037 0.000 0.829 93 S HN 0.459 nan 8.310 nan 0.000 0.467 94 Y N 2.266 122.504 120.300 -0.102 0.000 2.128 94 Y HA -0.138 4.877 4.550 0.774 0.000 0.284 94 Y C 1.898 177.751 175.900 -0.077 0.000 1.154 94 Y CA 1.429 59.483 58.100 -0.077 0.000 1.149 94 Y CB -0.414 38.004 38.460 -0.070 0.000 0.976 94 Y HN 0.138 nan 8.280 nan 0.000 0.505 95 L N 0.135 121.352 121.223 -0.009 0.000 2.046 95 L HA -0.239 4.566 4.340 0.774 0.000 0.208 95 L C 2.444 179.230 176.870 -0.139 0.000 1.077 95 L CA 1.700 56.486 54.840 -0.090 0.000 0.747 95 L CB -0.589 41.437 42.059 -0.056 0.000 0.896 95 L HN 0.182 nan 8.230 nan 0.000 0.432 96 K N 0.072 120.400 120.400 -0.119 0.000 2.097 96 K HA -0.161 4.624 4.320 0.774 0.000 0.206 96 K C 2.309 178.840 176.600 -0.115 0.000 1.049 96 K CA 1.717 57.944 56.287 -0.101 0.000 0.933 96 K CB -0.245 32.203 32.500 -0.086 0.000 0.717 96 K HN 0.382 nan 8.250 nan 0.000 0.442 97 S N 1.031 116.639 115.700 -0.153 0.000 2.442 97 S HA -0.065 4.869 4.470 0.774 0.000 0.236 97 S C 1.465 175.953 174.600 -0.188 0.000 1.007 97 S CA 0.892 58.995 58.200 -0.162 0.000 0.965 97 S CB 0.019 63.108 63.200 -0.184 0.000 0.773 97 S HN 0.094 nan 8.310 nan 0.000 0.504 98 K N 0.781 121.041 120.400 -0.235 0.000 2.417 98 K HA 0.294 5.079 4.320 0.774 0.000 0.196 98 K C 1.365 177.900 176.600 -0.109 0.000 1.023 98 K CA 0.570 56.739 56.287 -0.195 0.000 1.122 98 K CB -0.176 32.175 32.500 -0.250 0.000 0.850 98 K HN 0.598 nan 8.250 nan 0.000 0.521 99 G N 1.653 110.398 108.800 -0.090 0.000 2.175 99 G HA2 -0.227 4.198 3.960 0.774 0.000 0.244 99 G HA3 -0.227 4.198 3.960 0.774 0.000 0.244 99 G C 0.018 174.896 174.900 -0.036 0.000 0.982 99 G CA -0.071 44.997 45.100 -0.053 0.000 0.641 99 G HN 0.144 nan 8.290 nan 0.000 0.527 100 K N 0.401 120.775 120.400 -0.045 0.000 2.126 100 K HA 0.564 5.348 4.320 0.774 0.000 0.257 100 K C 0.318 176.900 176.600 -0.031 0.000 1.007 100 K CA -0.215 56.060 56.287 -0.021 0.000 0.928 100 K CB 0.786 33.276 32.500 -0.017 0.000 1.013 100 K HN 0.116 nan 8.250 nan 0.000 0.473 101 K N 1.058 121.448 120.400 -0.015 0.000 2.182 101 K HA 0.414 5.199 4.320 0.774 0.000 0.262 101 K C -0.594 175.980 176.600 -0.044 0.000 0.957 101 K CA -0.903 55.365 56.287 -0.031 0.000 0.842 101 K CB 1.744 34.234 32.500 -0.017 0.000 1.099 101 K HN 0.209 nan 8.250 nan 0.000 0.438 102 V N 2.819 122.702 119.914 -0.052 0.000 2.378 102 V HA 0.340 4.925 4.120 0.774 0.000 0.288 102 V C -0.330 175.805 176.094 0.068 0.000 1.016 102 V CA -0.969 61.313 62.300 -0.030 0.000 0.840 102 V CB 1.739 33.508 31.823 -0.089 0.000 0.994 102 V HN 0.399 nan 8.190 nan 0.000 0.431 103 V N 5.766 125.675 119.914 -0.008 0.000 2.555 103 V HA 0.460 5.045 4.120 0.774 0.000 0.302 103 V C -0.322 175.595 176.094 -0.294 0.000 1.038 103 V CA -0.761 61.464 62.300 -0.124 0.000 0.887 103 V CB 2.026 33.760 31.823 -0.148 0.000 0.991 103 V HN 0.698 nan 8.190 nan 0.000 0.434 104 L N 4.357 125.210 121.223 -0.617 0.000 2.281 104 L HA 0.483 5.288 4.340 0.774 0.000 0.285 104 L C 0.401 177.090 176.870 -0.302 0.000 1.074 104 L CA 0.850 55.184 54.840 -0.843 0.000 0.817 104 L CB 1.276 42.554 42.059 -1.303 0.000 1.168 104 L HN 0.706 nan 8.230 nan 0.000 0.434 105 S N 6.034 121.680 115.700 -0.090 0.000 2.475 105 S HA 0.568 5.503 4.470 0.774 0.000 0.281 105 S C -0.286 174.530 174.600 0.360 0.000 1.198 105 S CA -0.838 57.496 58.200 0.223 0.000 1.063 105 S CB 0.208 63.686 63.200 0.462 0.000 0.972 105 S HN 0.478 nan 8.310 nan 0.000 0.486 106 I N 5.135 125.886 120.570 0.301 0.000 2.304 106 I HA 0.632 5.266 4.170 0.774 0.000 0.291 106 I C 1.017 177.240 176.117 0.177 0.000 1.018 106 I CA 0.050 61.504 61.300 0.257 0.000 1.260 106 I CB 0.088 38.232 38.000 0.240 0.000 1.390 106 I HN 0.904 nan 8.210 nan 0.000 0.475 107 G N 3.579 112.384 108.800 0.008 0.000 2.404 107 G HA2 0.535 4.959 3.960 0.774 0.000 0.253 107 G HA3 0.535 4.959 3.960 0.774 0.000 0.253 107 G C -0.415 174.008 174.900 -0.794 0.000 1.253 107 G CA 0.339 45.202 45.100 -0.396 0.000 0.917 107 G HN 1.100 nan 8.290 nan 0.000 0.480 108 G N -1.121 106.989 108.800 -1.150 0.000 2.758 108 G HA2 0.234 4.658 3.960 0.774 0.000 0.686 108 G HA3 0.234 4.658 3.960 0.774 0.000 0.686 108 G C 0.943 175.634 174.900 -0.348 0.000 1.389 108 G CA 0.923 45.526 45.100 -0.828 0.000 0.845 108 G HN 1.876 nan 8.290 nan 0.000 0.572 109 Q N -0.324 119.337 119.800 -0.231 0.000 2.181 109 Q HA -0.114 4.691 4.340 0.774 0.000 0.205 109 Q C 1.508 177.450 176.000 -0.097 0.000 0.980 109 Q CA 1.940 57.656 55.803 -0.145 0.000 0.862 109 Q CB -0.134 28.534 28.738 -0.118 0.000 0.905 109 Q HN 0.625 nan 8.270 nan 0.000 0.429 110 N N -0.025 118.629 118.700 -0.077 0.000 2.279 110 N HA 0.210 5.415 4.740 0.774 0.000 0.226 110 N C -0.054 175.459 175.510 0.005 0.000 1.126 110 N CA 0.254 53.288 53.050 -0.026 0.000 0.846 110 N CB 1.238 39.719 38.487 -0.009 0.000 1.050 110 N HN 0.351 nan 8.380 nan 0.000 0.502 111 G N 0.077 108.859 108.800 -0.029 0.000 4.379 111 G HA2 0.176 4.600 3.960 0.774 0.000 0.290 111 G HA3 0.176 4.600 3.960 0.774 0.000 0.290 111 G C -0.193 174.699 174.900 -0.014 0.000 1.065 111 G CA -0.158 44.949 45.100 0.012 0.000 0.833 111 G HN 0.012 nan 8.290 nan 0.000 0.512 112 V N 1.023 120.920 119.914 -0.030 0.000 2.655 112 V HA 0.221 4.806 4.120 0.774 0.000 0.300 112 V C 0.175 176.259 176.094 -0.017 0.000 1.044 112 V CA 0.090 62.366 62.300 -0.040 0.000 1.095 112 V CB 1.505 33.305 31.823 -0.038 0.000 0.952 112 V HN 0.056 nan 8.190 nan 0.000 0.485 113 V N 6.795 126.677 119.914 -0.054 0.000 2.444 113 V HA 0.493 5.077 4.120 0.774 0.000 0.294 113 V C -0.339 175.669 176.094 -0.144 0.000 1.022 113 V CA -0.464 61.781 62.300 -0.092 0.000 0.850 113 V CB 1.683 33.406 31.823 -0.166 0.000 0.992 113 V HN 0.631 nan 8.190 nan 0.000 0.426 114 L N 6.224 127.380 121.223 -0.113 0.000 2.349 114 L HA 0.580 5.385 4.340 0.774 0.000 0.278 114 L C -0.629 176.173 176.870 -0.113 0.000 0.996 114 L CA -0.388 54.392 54.840 -0.100 0.000 0.825 114 L CB 1.846 43.879 42.059 -0.043 0.000 1.243 114 L HN 0.478 nan 8.230 nan 0.000 0.412 115 L N 5.481 126.620 121.223 -0.140 0.000 2.599 115 L HA 0.298 5.103 4.340 0.774 0.000 0.241 115 L C -1.557 175.271 176.870 -0.069 0.000 1.207 115 L CA -1.123 53.644 54.840 -0.120 0.000 0.987 115 L CB 0.762 42.706 42.059 -0.192 0.000 1.318 115 L HN 0.403 nan 8.230 nan 0.000 0.458 116 P HA -0.039 nan 4.420 nan 0.000 0.231 116 P C -0.378 176.913 177.300 -0.015 0.000 1.168 116 P CA 0.875 63.961 63.100 -0.023 0.000 0.779 116 P CB 0.217 31.909 31.700 -0.013 0.000 0.844 117 D N -2.703 117.689 120.400 -0.013 0.000 2.664 117 D HA 0.014 5.119 4.640 0.774 0.000 0.292 117 D C 0.761 177.061 176.300 0.000 0.000 1.214 117 D CA -0.890 53.107 54.000 -0.005 0.000 0.932 117 D CB -0.560 40.240 40.800 -0.000 0.000 1.420 117 D HN -0.309 nan 8.370 nan 0.000 0.471 118 N N -0.256 118.447 118.700 0.005 0.000 2.149 118 N HA -0.248 4.957 4.740 0.774 0.000 0.188 118 N C 1.633 177.153 175.510 0.018 0.000 1.019 118 N CA 1.550 54.606 53.050 0.011 0.000 0.857 118 N CB -0.124 38.369 38.487 0.009 0.000 0.997 118 N HN 0.507 nan 8.380 nan 0.000 0.426 119 A N 0.988 123.817 122.820 0.016 0.000 1.902 119 A HA 0.001 4.785 4.320 0.774 0.000 0.217 119 A C 2.454 180.058 177.584 0.033 0.000 1.181 119 A CA 1.916 53.966 52.037 0.022 0.000 0.623 119 A CB -0.987 18.023 19.000 0.017 0.000 0.818 119 A HN 0.499 nan 8.150 nan 0.000 0.443 120 A N -0.357 122.480 122.820 0.028 0.000 1.898 120 A HA -0.156 4.629 4.320 0.774 0.000 0.216 120 A C 2.138 179.762 177.584 0.067 0.000 1.181 120 A CA 1.958 54.018 52.037 0.038 0.000 0.620 120 A CB -0.483 18.521 19.000 0.008 0.000 0.819 120 A HN 0.552 nan 8.150 nan 0.000 0.442 121 K N -0.419 120.009 120.400 0.048 0.000 2.032 121 K HA -0.237 4.548 4.320 0.774 0.000 0.209 121 K C 1.314 177.998 176.600 0.139 0.000 1.048 121 K CA 1.907 58.246 56.287 0.085 0.000 0.927 121 K CB -0.256 32.271 32.500 0.046 0.000 0.712 121 K HN 0.395 nan 8.250 nan 0.000 0.441 122 D N 0.146 120.595 120.400 0.083 0.000 2.144 122 D HA -0.119 4.986 4.640 0.774 0.000 0.199 122 D C 2.052 178.394 176.300 0.071 0.000 0.984 122 D CA 0.967 55.004 54.000 0.061 0.000 0.834 122 D CB -0.073 40.746 40.800 0.031 0.000 0.955 122 D HN 0.260 nan 8.370 nan 0.000 0.465 123 R N -0.352 120.202 120.500 0.090 0.000 2.081 123 R HA -0.106 4.698 4.340 0.774 0.000 0.235 123 R C 2.260 178.639 176.300 0.131 0.000 1.131 123 R CA 0.660 56.815 56.100 0.093 0.000 0.960 123 R CB -0.483 29.873 30.300 0.092 0.000 0.856 123 R HN 0.177 nan 8.270 nan 0.000 0.436 124 F N 1.724 121.684 119.950 0.017 0.000 2.069 124 F HA -0.192 4.800 4.527 0.774 0.000 0.298 124 F C 2.057 177.873 175.800 0.027 0.000 1.113 124 F CA 1.416 59.431 58.000 0.024 0.000 1.214 124 F CB -0.318 38.692 39.000 0.016 0.000 0.978 124 F HN -0.135 nan 8.300 nan 0.000 0.474 125 I N 0.479 121.068 120.570 0.032 0.000 2.127 125 I HA -0.395 4.240 4.170 0.774 0.000 0.241 125 I C 2.064 178.114 176.117 -0.111 0.000 1.075 125 I CA 2.190 63.441 61.300 -0.082 0.000 1.334 125 I CB -0.794 37.200 38.000 -0.010 0.000 1.040 125 I HN 0.247 nan 8.210 nan 0.000 0.405 126 N N 0.235 118.901 118.700 -0.056 0.000 2.120 126 N HA -0.182 5.023 4.740 0.774 0.000 0.188 126 N C 1.980 177.475 175.510 -0.025 0.000 1.024 126 N CA 1.594 54.616 53.050 -0.047 0.000 0.852 126 N CB -0.105 38.371 38.487 -0.018 0.000 1.003 126 N HN 0.383 nan 8.380 nan 0.000 0.424 127 S N 0.957 116.642 115.700 -0.025 0.000 2.383 127 S HA -0.051 4.883 4.470 0.774 0.000 0.227 127 S C 1.940 176.533 174.600 -0.011 0.000 1.026 127 S CA 0.636 58.838 58.200 0.004 0.000 0.981 127 S CB -0.552 62.663 63.200 0.025 0.000 0.818 127 S HN 0.238 nan 8.310 nan 0.000 0.472 128 I N 1.884 122.381 120.570 -0.122 0.000 2.202 128 I HA -0.197 4.438 4.170 0.774 0.000 0.242 128 I C 3.037 179.175 176.117 0.035 0.000 1.091 128 I CA 1.454 62.687 61.300 -0.112 0.000 1.368 128 I CB -0.503 37.308 38.000 -0.315 0.000 1.058 128 I HN 0.377 nan 8.210 nan 0.000 0.410 129 Q N 0.280 120.112 119.800 0.052 0.000 2.096 129 Q HA -0.186 4.619 4.340 0.774 0.000 0.204 129 Q C 2.412 178.539 176.000 0.210 0.000 0.982 129 Q CA 1.896 57.821 55.803 0.203 0.000 0.850 129 Q CB -0.184 28.594 28.738 0.068 0.000 0.901 129 Q HN 0.423 nan 8.270 nan 0.000 0.422 130 S N 0.991 116.766 115.700 0.124 0.000 2.370 130 S HA -0.140 4.795 4.470 0.774 0.000 0.226 130 S C 1.938 176.636 174.600 0.163 0.000 1.033 130 S CA 1.044 59.318 58.200 0.123 0.000 1.011 130 S CB -0.220 63.033 63.200 0.088 0.000 0.852 130 S HN 0.272 nan 8.310 nan 0.000 0.457 131 L N 0.749 122.097 121.223 0.208 0.000 2.056 131 L HA -0.042 4.763 4.340 0.774 0.000 0.207 131 L C 2.189 179.312 176.870 0.422 0.000 1.078 131 L CA 0.997 56.047 54.840 0.351 0.000 0.749 131 L CB -0.541 41.724 42.059 0.344 0.000 0.901 131 L HN 0.290 nan 8.230 nan 0.000 0.433 132 I N -0.104 120.661 120.570 0.325 0.000 2.163 132 I HA -0.308 4.327 4.170 0.774 0.000 0.243 132 I C 2.087 178.307 176.117 0.172 0.000 1.085 132 I CA 1.239 62.701 61.300 0.269 0.000 1.347 132 I CB -0.460 37.541 38.000 0.002 0.000 1.044 132 I HN 0.269 nan 8.210 nan 0.000 0.408 133 D N 0.886 121.410 120.400 0.206 0.000 2.123 133 D HA -0.215 4.890 4.640 0.774 0.000 0.196 133 D C 2.085 178.408 176.300 0.038 0.000 0.992 133 D CA 1.277 55.370 54.000 0.154 0.000 0.833 133 D CB -0.238 40.661 40.800 0.164 0.000 0.954 133 D HN 0.287 nan 8.370 nan 0.000 0.455 134 K N -0.713 119.685 120.400 -0.004 0.000 2.057 134 K HA -0.133 4.652 4.320 0.774 0.000 0.206 134 K C 1.369 177.736 176.600 -0.389 0.000 1.050 134 K CA 1.086 57.239 56.287 -0.223 0.000 0.935 134 K CB 0.026 32.336 32.500 -0.317 0.000 0.715 134 K HN 0.173 nan 8.250 nan 0.000 0.439 135 Y N -1.222 119.042 120.300 -0.061 0.000 2.442 135 Y HA 0.269 5.283 4.550 0.775 0.000 0.250 135 Y C 1.056 176.699 175.900 -0.429 0.000 1.113 135 Y CA 0.249 58.183 58.100 -0.276 0.000 1.273 135 Y CB 1.356 39.522 38.460 -0.489 0.000 1.138 135 Y HN 0.279 nan 8.280 nan 0.000 0.522 136 G N 0.321 109.023 108.800 -0.164 0.000 2.160 136 G HA2 -0.294 4.131 3.960 0.774 0.000 0.244 136 G HA3 -0.294 4.131 3.960 0.774 0.000 0.244 136 G C -0.171 174.625 174.900 -0.174 0.000 1.022 136 G CA -0.472 44.544 45.100 -0.139 0.000 0.741 136 G HN 0.121 nan 8.290 nan 0.000 0.508 137 F N 1.064 120.992 119.950 -0.037 0.000 2.602 137 F HA 0.301 5.292 4.527 0.774 0.000 0.367 137 F C 1.521 177.234 175.800 -0.144 0.000 1.126 137 F CA 0.492 58.427 58.000 -0.108 0.000 1.321 137 F CB 0.670 39.598 39.000 -0.119 0.000 1.094 137 F HN 0.257 nan 8.300 nan 0.000 0.594 138 D N -0.239 120.168 120.400 0.011 0.000 2.463 138 D HA 0.403 5.508 4.640 0.774 0.000 0.224 138 D C 0.486 176.523 176.300 -0.438 0.000 1.174 138 D CA 0.064 54.001 54.000 -0.105 0.000 0.829 138 D CB 0.116 40.883 40.800 -0.055 0.000 0.993 138 D HN 0.609 nan 8.370 nan 0.000 0.497 139 G N 0.008 108.478 108.800 -0.549 0.000 2.340 139 G HA2 0.460 4.884 3.960 0.774 0.000 0.299 139 G HA3 0.460 4.884 3.960 0.774 0.000 0.299 139 G C -1.690 172.873 174.900 -0.562 0.000 1.291 139 G CA -0.626 43.732 45.100 -1.236 0.000 0.841 139 G HN 0.345 nan 8.290 nan 0.000 0.500 140 I N -2.012 118.299 120.570 -0.432 0.000 2.828 140 I HA 0.846 5.480 4.170 0.774 0.000 0.302 140 I C -1.842 174.216 176.117 -0.097 0.000 1.101 140 I CA -1.010 60.197 61.300 -0.155 0.000 1.031 140 I CB 2.649 40.665 38.000 0.026 0.000 1.231 140 I HN 0.474 nan 8.210 nan 0.000 0.427 141 D N 4.995 125.386 120.400 -0.015 0.000 2.505 141 D HA 0.468 5.572 4.640 0.774 0.000 0.249 141 D C -1.005 175.397 176.300 0.170 0.000 1.082 141 D CA -0.473 53.575 54.000 0.081 0.000 0.839 141 D CB 1.688 42.572 40.800 0.140 0.000 1.317 141 D HN 0.461 nan 8.370 nan 0.000 0.497 142 I N 3.752 124.426 120.570 0.174 0.000 2.291 142 I HA 0.205 4.840 4.170 0.774 0.000 0.290 142 I C -0.003 176.243 176.117 0.215 0.000 1.050 142 I CA -0.232 61.187 61.300 0.199 0.000 1.245 142 I CB 0.820 38.937 38.000 0.194 0.000 1.405 142 I HN 0.499 nan 8.210 nan 0.000 0.478 143 D N 6.897 127.416 120.400 0.198 0.000 2.980 143 D HA 0.280 5.385 4.640 0.774 0.000 0.333 143 D C -0.356 175.927 176.300 -0.029 0.000 1.356 143 D CA -0.159 53.917 54.000 0.127 0.000 0.847 143 D CB 0.127 41.097 40.800 0.282 0.000 1.122 143 D HN 0.332 nan 8.370 nan 0.000 0.475 144 L N 1.181 122.407 121.223 0.006 0.000 2.265 144 L HA 0.371 5.176 4.340 0.774 0.000 0.288 144 L C 0.875 177.671 176.870 -0.123 0.000 1.058 144 L CA -0.239 54.559 54.840 -0.070 0.000 0.809 144 L CB 1.318 43.337 42.059 -0.066 0.000 1.179 144 L HN -0.044 nan 8.230 nan 0.000 0.429 145 E N 2.050 122.170 120.200 -0.133 0.000 2.651 145 E HA 0.162 4.977 4.350 0.774 0.000 0.208 145 E C -0.352 176.240 176.600 -0.014 0.000 0.997 145 E CA -0.013 56.354 56.400 -0.054 0.000 1.020 145 E CB 0.921 30.579 29.700 -0.070 0.000 1.052 145 E HN 0.610 nan 8.360 nan 0.000 0.465 146 S N -2.410 113.239 115.700 -0.085 0.000 2.570 146 S HA 0.585 5.520 4.470 0.774 0.000 0.270 146 S C 0.741 175.256 174.600 -0.142 0.000 1.149 146 S CA -0.262 57.885 58.200 -0.089 0.000 0.837 146 S CB 1.772 64.942 63.200 -0.050 0.000 1.124 146 S HN 0.161 nan 8.310 nan 0.000 0.465 147 G N 0.433 109.157 108.800 -0.127 0.000 2.155 147 G HA2 -0.204 4.221 3.960 0.774 0.000 0.257 147 G HA3 -0.204 4.221 3.960 0.774 0.000 0.257 147 G C -0.171 174.609 174.900 -0.199 0.000 0.983 147 G CA 0.466 45.540 45.100 -0.043 0.000 0.676 147 G HN 1.047 nan 8.290 nan 0.000 0.528 148 I N 0.240 120.490 120.570 -0.532 0.000 2.411 148 I HA 0.560 5.194 4.170 0.774 0.000 0.284 148 I C -0.688 175.077 176.117 -0.588 0.000 1.012 148 I CA -1.020 60.024 61.300 -0.428 0.000 1.119 148 I CB 1.152 38.914 38.000 -0.396 0.000 1.261 148 I HN 0.038 nan 8.210 nan 0.000 0.448 149 Y N 5.309 125.605 120.300 -0.007 0.000 2.470 149 Y HA 0.436 5.451 4.550 0.775 0.000 0.341 149 Y C -0.425 175.457 175.900 -0.030 0.000 1.021 149 Y CA -0.804 57.295 58.100 -0.001 0.000 1.025 149 Y CB 1.846 40.304 38.460 -0.003 0.000 1.266 149 Y HN 0.316 nan 8.280 nan 0.000 0.448 150 L N 4.313 125.591 121.223 0.092 0.000 2.385 150 L HA 0.221 5.026 4.340 0.774 0.000 0.281 150 L C 0.014 176.920 176.870 0.060 0.000 1.106 150 L CA -0.223 54.627 54.840 0.017 0.000 0.856 150 L CB -0.118 41.857 42.059 -0.140 0.000 1.186 150 L HN 0.632 nan 8.230 nan 0.000 0.453 151 N N 1.930 120.666 118.700 0.059 0.000 2.340 151 N HA 0.073 5.277 4.740 0.774 0.000 0.236 151 N C 0.457 175.994 175.510 0.044 0.000 1.296 151 N CA 0.086 53.163 53.050 0.045 0.000 0.896 151 N CB 0.559 39.067 38.487 0.035 0.000 1.127 151 N HN 0.653 nan 8.380 nan 0.000 0.442 152 G N 0.252 109.072 108.800 0.033 0.000 2.391 152 G HA2 -0.021 4.403 3.960 0.774 0.000 0.234 152 G HA3 -0.021 4.403 3.960 0.774 0.000 0.234 152 G C 0.583 175.510 174.900 0.044 0.000 1.284 152 G CA -0.110 45.013 45.100 0.037 0.000 0.873 152 G HN 0.770 nan 8.290 nan 0.000 0.549 153 N N -0.512 118.222 118.700 0.056 0.000 2.972 153 N HA -0.169 5.035 4.740 0.774 0.000 0.225 153 N C -0.042 175.514 175.510 0.077 0.000 0.883 153 N CA 1.344 54.428 53.050 0.056 0.000 1.010 153 N CB -0.732 37.777 38.487 0.037 0.000 1.052 153 N HN 0.653 nan 8.380 nan 0.000 0.598 154 D N 1.499 121.958 120.400 0.097 0.000 2.483 154 D HA 0.234 5.338 4.640 0.774 0.000 0.220 154 D C 1.146 177.603 176.300 0.261 0.000 1.173 154 D CA 0.487 54.568 54.000 0.136 0.000 0.964 154 D CB 0.212 41.075 40.800 0.106 0.000 1.046 154 D HN 0.409 nan 8.370 nan 0.000 0.517 155 T N -0.245 114.448 114.554 0.232 0.000 2.975 155 T HA 0.121 4.935 4.350 0.774 0.000 0.257 155 T C 0.620 175.356 174.700 0.061 0.000 1.003 155 T CA -0.556 61.696 62.100 0.253 0.000 0.932 155 T CB 0.211 69.149 68.868 0.116 0.000 1.087 155 T HN 0.118 nan 8.240 nan 0.000 0.512 156 N N 1.298 120.022 118.700 0.041 0.000 2.476 156 N HA 0.278 5.482 4.740 0.774 0.000 0.257 156 N C 0.437 175.880 175.510 -0.111 0.000 0.970 156 N CA -1.304 51.650 53.050 -0.159 0.000 0.938 156 N CB 1.104 39.490 38.487 -0.168 0.000 1.144 156 N HN 0.280 nan 8.380 nan 0.000 0.500 157 F N 3.266 123.116 119.950 -0.167 0.000 2.365 157 F HA 0.169 5.163 4.527 0.777 0.000 0.300 157 F C 1.225 176.968 175.800 -0.094 0.000 1.090 157 F CA 0.805 58.800 58.000 -0.007 0.000 1.408 157 F CB -0.076 38.935 39.000 0.019 0.000 1.060 157 F HN 0.312 nan 8.300 nan 0.000 0.534 158 K N 0.122 120.094 120.400 -0.714 0.000 2.365 158 K HA 0.063 4.847 4.320 0.774 0.000 0.197 158 K C -0.111 176.420 176.600 -0.115 0.000 1.042 158 K CA 0.592 56.540 56.287 -0.565 0.000 0.987 158 K CB -0.157 31.864 32.500 -0.798 0.000 0.779 158 K HN 0.280 nan 8.250 nan 0.000 0.484 159 N N 1.488 120.129 118.700 -0.097 0.000 2.711 159 N HA 0.165 5.369 4.740 0.774 0.000 0.263 159 N C -2.860 172.669 175.510 0.031 0.000 1.667 159 N CA -0.857 52.185 53.050 -0.014 0.000 0.785 159 N CB 1.499 39.958 38.487 -0.048 0.000 1.231 159 N HN 0.030 nan 8.380 nan 0.000 0.503 160 P HA 0.111 nan 4.420 nan 0.000 0.272 160 P C 0.742 178.080 177.300 0.063 0.000 1.223 160 P CA 0.122 63.282 63.100 0.099 0.000 0.784 160 P CB 1.130 32.898 31.700 0.113 0.000 0.923 161 T N -3.724 110.867 114.554 0.062 0.000 2.954 161 T HA 0.075 4.890 4.350 0.774 0.000 0.252 161 T C 0.616 175.336 174.700 0.032 0.000 0.983 161 T CA 0.097 62.221 62.100 0.041 0.000 0.941 161 T CB -0.768 68.124 68.868 0.041 0.000 1.141 161 T HN 0.282 nan 8.240 nan 0.000 0.500 162 T N 4.658 119.233 114.554 0.035 0.000 2.853 162 T HA 0.215 5.030 4.350 0.774 0.000 0.298 162 T C -1.677 173.027 174.700 0.006 0.000 0.978 162 T CA -0.808 61.306 62.100 0.024 0.000 1.152 162 T CB 1.266 70.151 68.868 0.029 0.000 0.914 162 T HN 0.069 nan 8.240 nan 0.000 0.539 163 P HA -0.186 nan 4.420 nan 0.000 0.215 163 P C 1.735 179.014 177.300 -0.034 0.000 1.157 163 P CA 0.836 63.930 63.100 -0.011 0.000 0.874 163 P CB 0.190 31.884 31.700 -0.010 0.000 0.790 164 Q N -0.154 119.620 119.800 -0.042 0.000 2.077 164 Q HA -0.194 4.611 4.340 0.774 0.000 0.206 164 Q C 1.972 177.905 176.000 -0.113 0.000 0.989 164 Q CA 1.893 57.644 55.803 -0.086 0.000 0.853 164 Q CB -1.093 27.598 28.738 -0.078 0.000 0.907 164 Q HN 0.197 nan 8.270 nan 0.000 0.418 165 I N -0.931 119.588 120.570 -0.085 0.000 2.193 165 I HA -0.224 4.411 4.170 0.774 0.000 0.240 165 I C 2.126 178.212 176.117 -0.051 0.000 1.084 165 I CA 0.851 62.096 61.300 -0.092 0.000 1.365 165 I CB -0.361 37.606 38.000 -0.055 0.000 1.064 165 I HN 0.077 nan 8.210 nan 0.000 0.410 166 V N 1.476 121.379 119.914 -0.018 0.000 2.282 166 V HA -0.302 4.283 4.120 0.774 0.000 0.249 166 V C 2.158 178.246 176.094 -0.010 0.000 1.057 166 V CA 2.064 64.365 62.300 0.001 0.000 1.032 166 V CB -0.884 30.945 31.823 0.010 0.000 0.645 166 V HN 0.460 nan 8.190 nan 0.000 0.447 167 N N -0.121 118.560 118.700 -0.032 0.000 2.216 167 N HA -0.030 5.175 4.740 0.774 0.000 0.183 167 N C 1.800 177.280 175.510 -0.049 0.000 1.017 167 N CA 1.090 54.118 53.050 -0.036 0.000 0.861 167 N CB -0.361 38.094 38.487 -0.053 0.000 0.986 167 N HN 0.387 nan 8.380 nan 0.000 0.428 168 L N 0.727 121.889 121.223 -0.101 0.000 2.017 168 L HA -0.112 4.692 4.340 0.774 0.000 0.208 168 L C 2.121 178.982 176.870 -0.014 0.000 1.073 168 L CA 0.922 55.696 54.840 -0.111 0.000 0.745 168 L CB -0.365 41.579 42.059 -0.192 0.000 0.894 168 L HN 0.094 nan 8.230 nan 0.000 0.432 169 I N -1.068 119.493 120.570 -0.014 0.000 2.127 169 I HA -0.368 4.266 4.170 0.774 0.000 0.241 169 I C 2.849 178.993 176.117 0.044 0.000 1.075 169 I CA 1.613 62.928 61.300 0.025 0.000 1.334 169 I CB -0.386 37.636 38.000 0.037 0.000 1.040 169 I HN 0.230 nan 8.210 nan 0.000 0.405 170 S N 0.385 116.107 115.700 0.037 0.000 2.359 170 S HA -0.227 4.707 4.470 0.774 0.000 0.224 170 S C 2.209 176.847 174.600 0.063 0.000 1.035 170 S CA 1.585 59.810 58.200 0.042 0.000 1.018 170 S CB -0.303 62.916 63.200 0.031 0.000 0.876 170 S HN 0.476 nan 8.310 nan 0.000 0.448 171 A N 1.150 124.029 122.820 0.099 0.000 1.902 171 A HA 0.007 4.791 4.320 0.774 0.000 0.217 171 A C 2.151 179.831 177.584 0.159 0.000 1.181 171 A CA 1.541 53.681 52.037 0.171 0.000 0.623 171 A CB -0.784 18.435 19.000 0.364 0.000 0.818 171 A HN 0.626 nan 8.150 nan 0.000 0.443 172 I N -0.850 119.816 120.570 0.160 0.000 2.226 172 I HA -0.278 4.356 4.170 0.774 0.000 0.245 172 I C 2.799 178.980 176.117 0.107 0.000 1.100 172 I CA 1.392 62.782 61.300 0.151 0.000 1.374 172 I CB -0.301 37.779 38.000 0.132 0.000 1.057 172 I HN 0.296 nan 8.210 nan 0.000 0.413 173 R N -0.042 120.503 120.500 0.075 0.000 2.073 173 R HA -0.129 4.675 4.340 0.774 0.000 0.234 173 R C 2.323 178.639 176.300 0.027 0.000 1.134 173 R CA 1.984 58.113 56.100 0.049 0.000 0.952 173 R CB -0.766 29.555 30.300 0.035 0.000 0.850 173 R HN 0.339 nan 8.270 nan 0.000 0.433 174 T N 1.533 116.100 114.554 0.022 0.000 2.652 174 T HA -0.123 4.692 4.350 0.774 0.000 0.267 174 T C 1.956 176.634 174.700 -0.036 0.000 1.039 174 T CA 1.373 63.466 62.100 -0.012 0.000 1.153 174 T CB -0.199 68.661 68.868 -0.013 0.000 0.863 174 T HN 0.137 nan 8.240 nan 0.000 0.428 175 I N 1.767 122.332 120.570 -0.009 0.000 2.179 175 I HA -0.212 4.423 4.170 0.774 0.000 0.242 175 I C 2.866 178.912 176.117 -0.117 0.000 1.088 175 I CA 1.515 62.807 61.300 -0.013 0.000 1.357 175 I CB -0.510 37.522 38.000 0.053 0.000 1.051 175 I HN 0.333 nan 8.210 nan 0.000 0.409 176 S N 0.302 115.957 115.700 -0.075 0.000 2.383 176 S HA -0.227 4.707 4.470 0.774 0.000 0.229 176 S C 1.607 176.102 174.600 -0.176 0.000 1.030 176 S CA 1.578 59.688 58.200 -0.151 0.000 1.002 176 S CB -0.500 62.785 63.200 0.142 0.000 0.829 176 S HN 0.363 nan 8.310 nan 0.000 0.467 177 D N 0.328 120.676 120.400 -0.087 0.000 2.371 177 D HA -0.020 5.084 4.640 0.774 0.000 0.221 177 D C 1.377 177.601 176.300 -0.126 0.000 0.986 177 D CA 0.661 54.617 54.000 -0.073 0.000 0.899 177 D CB -0.497 40.280 40.800 -0.038 0.000 0.902 177 D HN 0.677 nan 8.370 nan 0.000 0.530 178 H N -1.226 117.621 119.070 -0.372 0.000 2.539 178 H HA 0.024 5.044 4.556 0.774 0.000 0.267 178 H C -0.520 174.210 175.328 -0.998 0.000 0.982 178 H CA 0.265 55.930 56.048 -0.638 0.000 1.146 178 H CB 0.382 29.694 29.762 -0.750 0.000 1.382 178 H HN 0.045 nan 8.280 nan 0.000 0.577 179 Y N -1.169 118.941 120.300 -0.316 0.000 2.504 179 Y HA 0.513 5.528 4.550 0.774 0.000 0.344 179 Y C 0.414 176.257 175.900 -0.095 0.000 1.023 179 Y CA -0.550 57.400 58.100 -0.250 0.000 1.020 179 Y CB 2.253 40.528 38.460 -0.310 0.000 1.282 179 Y HN 0.098 nan 8.280 nan 0.000 0.454 180 G N 1.051 109.921 108.800 0.116 0.000 2.645 180 G HA2 0.524 4.949 3.960 0.774 0.000 0.292 180 G HA3 0.524 4.949 3.960 0.774 0.000 0.292 180 G C -2.280 172.672 174.900 0.086 0.000 1.415 180 G CA -1.225 43.930 45.100 0.093 0.000 0.785 180 G HN 0.386 nan 8.290 nan 0.000 0.483 181 P HA 0.218 nan 4.420 nan 0.000 0.231 181 P C -0.507 176.840 177.300 0.079 0.000 1.168 181 P CA 0.662 63.794 63.100 0.054 0.000 0.779 181 P CB 0.367 32.088 31.700 0.034 0.000 0.844 182 D N -0.717 119.744 120.400 0.102 0.000 2.340 182 D HA 0.498 5.602 4.640 0.774 0.000 0.240 182 D C -1.107 175.328 176.300 0.225 0.000 1.001 182 D CA -0.307 53.764 54.000 0.119 0.000 0.888 182 D CB 1.660 42.499 40.800 0.065 0.000 1.310 182 D HN -0.125 nan 8.370 nan 0.000 0.474 183 F N 1.031 120.993 119.950 0.020 0.000 2.605 183 F HA 0.350 5.342 4.527 0.775 0.000 0.320 183 F C -1.871 173.916 175.800 -0.021 0.000 1.159 183 F CA -0.858 57.152 58.000 0.016 0.000 0.999 183 F CB 1.170 40.215 39.000 0.076 0.000 1.258 183 F HN 0.204 nan 8.300 nan 0.000 0.464 184 L N 6.898 127.755 121.223 -0.610 0.000 2.290 184 L HA 0.570 5.374 4.340 0.774 0.000 0.284 184 L C -1.438 175.105 176.870 -0.545 0.000 1.078 184 L CA -0.813 53.749 54.840 -0.463 0.000 0.815 184 L CB 1.044 42.884 42.059 -0.365 0.000 1.162 184 L HN 0.690 nan 8.230 nan 0.000 0.435 185 L N 5.579 126.602 121.223 -0.333 0.000 2.349 185 L HA 0.611 5.416 4.340 0.774 0.000 0.278 185 L C -0.485 176.179 176.870 -0.344 0.000 0.996 185 L CA 0.174 54.880 54.840 -0.224 0.000 0.825 185 L CB 1.765 43.806 42.059 -0.029 0.000 1.243 185 L HN 0.670 nan 8.230 nan 0.000 0.412 186 S N 4.878 120.401 115.700 -0.294 0.000 2.667 186 S HA 0.961 5.896 4.470 0.774 0.000 0.292 186 S C -0.625 173.900 174.600 -0.124 0.000 1.126 186 S CA -0.887 57.111 58.200 -0.336 0.000 0.881 186 S CB 1.913 64.909 63.200 -0.340 0.000 1.132 186 S HN 0.815 nan 8.310 nan 0.000 0.492 187 M N -0.623 118.878 119.600 -0.166 0.000 2.520 187 M HA 0.843 5.788 4.480 0.774 0.000 0.280 187 M C -1.365 174.913 176.300 -0.036 0.000 1.232 187 M CA -1.106 54.193 55.300 -0.002 0.000 0.892 187 M CB 2.085 34.745 32.600 0.100 0.000 1.728 187 M HN 0.857 nan 8.290 nan 0.000 0.475 188 A N 1.551 124.436 122.820 0.108 0.000 3.253 188 A HA 0.592 5.377 4.320 0.774 0.000 0.290 188 A C -2.776 174.745 177.584 -0.106 0.000 0.950 188 A CA -1.251 50.902 52.037 0.194 0.000 0.986 188 A CB -0.206 19.088 19.000 0.490 0.000 1.104 188 A HN 0.595 nan 8.150 nan 0.000 0.481 189 P HA 0.137 nan 4.420 nan 0.000 0.272 189 P C -0.111 177.033 177.300 -0.260 0.000 1.223 189 P CA 0.256 62.952 63.100 -0.673 0.000 0.784 189 P CB 0.825 31.759 31.700 -1.276 0.000 0.923 190 E N -0.220 119.920 120.200 -0.099 0.000 2.392 190 E HA 0.036 4.850 4.350 0.774 0.000 0.256 190 E C 1.468 177.985 176.600 -0.138 0.000 1.145 190 E CA 0.073 56.395 56.400 -0.131 0.000 0.929 190 E CB 0.215 29.817 29.700 -0.162 0.000 0.998 190 E HN 0.489 nan 8.360 nan 0.000 0.442 191 T N -1.078 113.364 114.554 -0.185 0.000 2.759 191 T HA -0.215 4.600 4.350 0.774 0.000 0.269 191 T C 1.866 176.440 174.700 -0.210 0.000 1.042 191 T CA 1.025 63.024 62.100 -0.169 0.000 1.140 191 T CB -0.279 68.505 68.868 -0.139 0.000 0.864 191 T HN 0.482 nan 8.240 nan 0.000 0.455 192 A N 0.798 123.366 122.820 -0.419 0.000 1.978 192 A HA -0.050 4.734 4.320 0.774 0.000 0.220 192 A C 2.081 179.328 177.584 -0.560 0.000 1.170 192 A CA 1.428 53.001 52.037 -0.773 0.000 0.636 192 A CB -1.202 16.872 19.000 -1.544 0.000 0.810 192 A HN 0.644 nan 8.150 nan 0.000 0.448 193 Y N -1.133 118.968 120.300 -0.332 0.000 2.509 193 Y HA 0.032 5.046 4.550 0.773 0.000 0.293 193 Y C 1.937 177.804 175.900 -0.056 0.000 1.133 193 Y CA 0.988 58.987 58.100 -0.169 0.000 1.283 193 Y CB -0.088 38.298 38.460 -0.123 0.000 1.001 193 Y HN 0.140 nan 8.280 nan 0.000 0.555 194 V N -1.935 118.009 119.914 0.050 0.000 3.938 194 V HA -0.045 4.540 4.120 0.774 0.000 0.193 194 V C 1.518 177.615 176.094 0.006 0.000 1.148 194 V CA 0.088 62.408 62.300 0.032 0.000 1.354 194 V CB -0.492 31.328 31.823 -0.005 0.000 1.627 194 V HN -0.111 nan 8.190 nan 0.000 0.512 195 Q N 1.494 121.223 119.800 -0.118 0.000 2.226 195 Q HA -0.044 4.760 4.340 0.774 0.000 0.204 195 Q C 2.031 177.987 176.000 -0.073 0.000 0.975 195 Q CA 1.613 57.250 55.803 -0.276 0.000 0.866 195 Q CB -0.750 27.795 28.738 -0.322 0.000 0.915 195 Q HN 0.726 nan 8.270 nan 0.000 0.440 196 G N -0.125 108.734 108.800 0.098 0.000 2.470 196 G HA2 -0.200 4.224 3.960 0.774 0.000 0.220 196 G HA3 -0.200 4.224 3.960 0.774 0.000 0.220 196 G C 1.345 176.513 174.900 0.447 0.000 1.121 196 G CA 0.614 45.964 45.100 0.415 0.000 0.766 196 G HN 0.501 nan 8.290 nan 0.000 0.553 197 G N -0.326 108.681 108.800 0.345 0.000 2.498 197 G HA2 -0.249 4.176 3.960 0.774 0.000 0.219 197 G HA3 -0.249 4.176 3.960 0.774 0.000 0.219 197 G C 1.456 176.635 174.900 0.465 0.000 1.119 197 G CA 0.829 46.192 45.100 0.437 0.000 0.766 197 G HN 0.475 nan 8.290 nan 0.000 0.552 198 Y N 1.483 121.920 120.300 0.228 0.000 2.293 198 Y HA -0.056 4.964 4.550 0.783 0.000 0.291 198 Y C 2.830 178.808 175.900 0.130 0.000 1.137 198 Y CA 1.721 59.928 58.100 0.179 0.000 1.202 198 Y CB 0.216 38.631 38.460 -0.074 0.000 0.990 198 Y HN 0.224 nan 8.280 nan 0.000 0.537 199 S N -0.567 115.225 115.700 0.153 0.000 2.412 199 S HA 0.449 5.383 4.470 0.774 0.000 0.223 199 S C 0.426 175.004 174.600 -0.038 0.000 1.048 199 S CA 0.330 58.524 58.200 -0.009 0.000 0.954 199 S CB -0.076 63.075 63.200 -0.082 0.000 0.840 199 S HN 0.389 nan 8.310 nan 0.000 0.503 200 A N 0.163 123.017 122.820 0.056 0.000 2.572 200 A HA 0.716 5.501 4.320 0.774 0.000 0.295 200 A C -2.038 175.720 177.584 0.291 0.000 1.072 200 A CA -0.436 51.653 52.037 0.087 0.000 0.691 200 A CB 0.937 19.879 19.000 -0.097 0.000 1.291 200 A HN 0.281 nan 8.150 nan 0.000 0.404 201 Y N 0.950 121.333 120.300 0.138 0.000 2.646 201 Y HA 0.564 5.578 4.550 0.773 0.000 0.334 201 Y C 0.291 176.288 175.900 0.161 0.000 1.004 201 Y CA 0.558 58.761 58.100 0.172 0.000 1.301 201 Y CB 1.240 39.789 38.460 0.149 0.000 1.093 201 Y HN 1.440 nan 8.280 nan 0.000 0.530 202 G N 1.914 110.682 108.800 -0.053 0.000 2.384 202 G HA2 0.403 4.827 3.960 0.774 0.000 0.300 202 G HA3 0.403 4.827 3.960 0.774 0.000 0.300 202 G C -0.581 174.387 174.900 0.115 0.000 1.582 202 G CA -0.104 45.003 45.100 0.011 0.000 0.875 202 G HN 0.939 nan 8.290 nan 0.000 0.628 203 S N -1.338 114.433 115.700 0.118 0.000 3.762 203 S HA -0.341 4.594 4.470 0.774 0.000 0.627 203 S C 2.084 176.779 174.600 0.158 0.000 2.389 203 S CA 2.534 60.865 58.200 0.218 0.000 3.978 203 S CB -1.489 61.869 63.200 0.264 0.000 0.234 203 S HN 2.174 nan 8.310 nan 0.000 0.960 204 I N -0.954 119.654 120.570 0.063 0.000 2.830 204 I HA 0.181 4.816 4.170 0.774 0.000 0.263 204 I C 0.756 176.645 176.117 -0.380 0.000 1.230 204 I CA 0.520 61.665 61.300 -0.258 0.000 1.480 204 I CB -0.420 37.185 38.000 -0.660 0.000 1.095 204 I HN 0.440 nan 8.210 nan 0.000 0.455 205 W N 3.337 124.589 121.300 -0.081 0.000 2.655 205 W HA 0.460 5.583 4.660 0.771 0.000 0.333 205 W C 1.463 177.943 176.519 -0.065 0.000 1.382 205 W CA 0.811 58.117 57.345 -0.066 0.000 1.398 205 W CB 0.083 29.523 29.460 -0.032 0.000 1.481 205 W HN 0.336 nan 8.180 nan 0.000 0.526 206 G N 1.669 110.558 108.800 0.148 0.000 2.162 206 G HA2 -0.339 4.086 3.960 0.774 0.000 0.260 206 G HA3 -0.339 4.086 3.960 0.774 0.000 0.260 206 G C 1.134 176.075 174.900 0.067 0.000 0.976 206 G CA 0.225 45.424 45.100 0.166 0.000 0.655 206 G HN 0.863 nan 8.290 nan 0.000 0.533 207 A N -0.958 121.905 122.820 0.072 0.000 2.070 207 A HA 0.237 5.022 4.320 0.774 0.000 0.220 207 A C 1.801 179.434 177.584 0.081 0.000 1.159 207 A CA 2.007 54.074 52.037 0.050 0.000 0.656 207 A CB -0.309 18.755 19.000 0.106 0.000 0.800 207 A HN 0.707 nan 8.150 nan 0.000 0.453 208 Y N -0.210 120.107 120.300 0.027 0.000 2.523 208 Y HA 0.138 5.154 4.550 0.776 0.000 0.279 208 Y C 1.915 177.846 175.900 0.050 0.000 1.139 208 Y CA 0.264 58.355 58.100 -0.016 0.000 1.296 208 Y CB -0.128 38.294 38.460 -0.063 0.000 1.045 208 Y HN 0.199 nan 8.280 nan 0.000 0.538 209 L N 0.860 122.185 121.223 0.170 0.000 2.012 209 L HA -0.204 4.600 4.340 0.774 0.000 0.210 209 L C -0.321 176.764 176.870 0.357 0.000 1.073 209 L CA 1.356 56.231 54.840 0.058 0.000 0.748 209 L CB -1.863 40.094 42.059 -0.170 0.000 0.891 209 L HN 0.146 nan 8.230 nan 0.000 0.431 210 P HA -0.143 nan 4.420 nan 0.000 0.221 210 P C 1.803 179.281 177.300 0.297 0.000 1.150 210 P CA 1.472 64.816 63.100 0.407 0.000 0.800 210 P CB 0.051 31.941 31.700 0.316 0.000 0.787 211 I N -0.542 120.122 120.570 0.157 0.000 2.163 211 I HA -0.210 4.425 4.170 0.774 0.000 0.240 211 I C 2.617 178.838 176.117 0.173 0.000 1.081 211 I CA 1.276 62.619 61.300 0.071 0.000 1.353 211 I CB -0.702 37.204 38.000 -0.157 0.000 1.054 211 I HN -0.187 nan 8.210 nan 0.000 0.407 212 I N -0.007 120.718 120.570 0.257 0.000 2.118 212 I HA -0.379 4.256 4.170 0.774 0.000 0.241 212 I C 2.680 178.979 176.117 0.304 0.000 1.070 212 I CA 1.936 63.413 61.300 0.297 0.000 1.327 212 I CB -0.580 37.660 38.000 0.400 0.000 1.034 212 I HN 0.190 nan 8.210 nan 0.000 0.405 213 Y N 1.596 122.083 120.300 0.310 0.000 2.181 213 Y HA -0.195 4.818 4.550 0.773 0.000 0.288 213 Y C 2.400 178.390 175.900 0.151 0.000 1.146 213 Y CA 1.677 59.911 58.100 0.224 0.000 1.164 213 Y CB -0.645 38.047 38.460 0.386 0.000 0.982 213 Y HN 0.107 nan 8.280 nan 0.000 0.515 214 G N -0.911 108.052 108.800 0.272 0.000 2.471 214 G HA2 -0.152 4.273 3.960 0.774 0.000 0.219 214 G HA3 -0.152 4.273 3.960 0.774 0.000 0.219 214 G C 1.036 175.960 174.900 0.041 0.000 1.125 214 G CA 1.300 46.489 45.100 0.148 0.000 0.775 214 G HN 0.537 nan 8.290 nan 0.000 0.548 215 V N -1.494 118.444 119.914 0.041 0.000 3.159 215 V HA 0.330 4.914 4.120 0.774 0.000 0.333 215 V C 1.911 178.003 176.094 -0.002 0.000 1.424 215 V CA 0.552 62.866 62.300 0.024 0.000 1.125 215 V CB 0.190 32.045 31.823 0.053 0.000 1.075 215 V HN 0.426 nan 8.190 nan 0.000 0.482 216 K N 2.077 122.448 120.400 -0.049 0.000 2.152 216 K HA -0.211 4.573 4.320 0.774 0.000 0.206 216 K C 1.378 177.946 176.600 -0.054 0.000 1.048 216 K CA 2.167 58.420 56.287 -0.058 0.000 0.933 216 K CB -0.597 31.821 32.500 -0.136 0.000 0.721 216 K HN 0.640 nan 8.250 nan 0.000 0.447 217 D N 0.664 121.024 120.400 -0.067 0.000 2.363 217 D HA -0.084 5.020 4.640 0.774 0.000 0.226 217 D C 0.940 177.234 176.300 -0.011 0.000 1.020 217 D CA 0.501 54.476 54.000 -0.042 0.000 0.892 217 D CB 0.199 40.969 40.800 -0.050 0.000 0.900 217 D HN 0.213 nan 8.370 nan 0.000 0.531 218 K N -0.083 120.318 120.400 0.001 0.000 2.380 218 K HA 0.158 4.943 4.320 0.774 0.000 0.198 218 K C 0.595 177.205 176.600 0.016 0.000 1.070 218 K CA -0.542 55.762 56.287 0.030 0.000 1.040 218 K CB 0.671 33.204 32.500 0.054 0.000 0.903 218 K HN 0.120 nan 8.250 nan 0.000 0.549 219 L N 2.497 123.716 121.223 -0.007 0.000 2.369 219 L HA 0.082 4.887 4.340 0.774 0.000 0.279 219 L C 0.927 177.752 176.870 -0.074 0.000 1.108 219 L CA 0.678 55.494 54.840 -0.040 0.000 0.852 219 L CB 0.932 42.984 42.059 -0.011 0.000 1.169 219 L HN 0.064 nan 8.230 nan 0.000 0.452 220 T N 4.563 119.010 114.554 -0.180 0.000 2.732 220 T HA 0.044 4.859 4.350 0.774 0.000 0.261 220 T C -0.595 174.033 174.700 -0.120 0.000 1.040 220 T CA 1.741 63.718 62.100 -0.206 0.000 1.145 220 T CB -0.208 68.421 68.868 -0.399 0.000 0.866 220 T HN 0.635 nan 8.240 nan 0.000 0.427 221 Y N -1.207 119.056 120.300 -0.062 0.000 2.677 221 Y HA 0.697 5.714 4.550 0.777 0.000 0.334 221 Y C -1.483 174.328 175.900 -0.149 0.000 1.196 221 Y CA -2.389 55.659 58.100 -0.086 0.000 1.059 221 Y CB 0.828 39.235 38.460 -0.088 0.000 1.315 221 Y HN 0.057 nan 8.280 nan 0.000 0.455 222 I N 2.686 123.318 120.570 0.103 0.000 2.465 222 I HA 0.556 5.190 4.170 0.774 0.000 0.291 222 I C -1.491 174.633 176.117 0.012 0.000 1.014 222 I CA -0.893 60.387 61.300 -0.032 0.000 1.093 222 I CB 1.393 39.412 38.000 0.033 0.000 1.267 222 I HN 0.905 nan 8.210 nan 0.000 0.431 223 H N 5.991 125.180 119.070 0.198 0.000 2.645 223 H HA 0.468 5.487 4.556 0.772 0.000 0.257 223 H C -0.762 174.653 175.328 0.144 0.000 1.269 223 H CA -0.967 55.176 56.048 0.157 0.000 1.409 223 H CB -0.020 29.851 29.762 0.182 0.000 1.434 223 H HN 0.217 nan 8.280 nan 0.000 0.505 224 V N 2.584 122.635 119.914 0.227 0.000 2.788 224 V HA -0.101 4.484 4.120 0.774 0.000 0.307 224 V C 0.782 177.019 176.094 0.238 0.000 1.069 224 V CA 0.224 62.630 62.300 0.177 0.000 1.173 224 V CB 0.509 32.434 31.823 0.169 0.000 0.925 224 V HN 0.810 nan 8.190 nan 0.000 0.492 225 Q N 3.836 123.649 119.800 0.023 0.000 2.381 225 Q HA 0.147 4.951 4.340 0.774 0.000 0.243 225 Q C 0.164 176.057 176.000 -0.178 0.000 1.154 225 Q CA 0.014 55.652 55.803 -0.276 0.000 0.899 225 Q CB -0.001 28.284 28.738 -0.755 0.000 1.396 225 Q HN 0.713 nan 8.270 nan 0.000 0.485 226 H N 3.604 122.672 119.070 -0.003 0.000 2.989 226 H HA 0.063 5.079 4.556 0.767 0.000 0.284 226 H C -0.893 174.583 175.328 0.247 0.000 1.440 226 H CA -0.181 55.990 56.048 0.205 0.000 1.209 226 H CB -0.593 29.368 29.762 0.332 0.000 1.453 226 H HN 0.523 nan 8.280 nan 0.000 0.550 227 Y N -3.900 116.485 120.300 0.142 0.000 2.713 227 Y HA 0.176 5.188 4.550 0.771 0.000 0.335 227 Y C -0.020 175.872 175.900 -0.014 0.000 1.222 227 Y CA -1.900 56.227 58.100 0.044 0.000 1.061 227 Y CB 0.318 38.815 38.460 0.060 0.000 1.314 227 Y HN -0.075 nan 8.280 nan 0.000 0.453 228 N N -0.246 118.543 118.700 0.147 0.000 2.708 228 N HA -0.216 4.989 4.740 0.774 0.000 0.251 228 N C 0.202 175.682 175.510 -0.050 0.000 1.017 228 N CA 1.174 54.241 53.050 0.029 0.000 0.742 228 N CB -0.957 37.547 38.487 0.028 0.000 0.943 228 N HN 1.007 nan 8.380 nan 0.000 0.539 229 A N -1.457 121.332 122.820 -0.051 0.000 2.508 229 A HA 0.590 5.375 4.320 0.774 0.000 0.250 229 A C 1.585 179.149 177.584 -0.033 0.000 1.208 229 A CA 1.197 53.200 52.037 -0.057 0.000 0.960 229 A CB 0.281 19.262 19.000 -0.032 0.000 1.099 229 A HN 0.963 nan 8.150 nan 0.000 0.542 230 G N 0.680 109.446 108.800 -0.056 0.000 2.596 230 G HA2 -0.250 4.175 3.960 0.774 0.000 0.304 230 G HA3 -0.250 4.175 3.960 0.774 0.000 0.304 230 G C 0.623 175.493 174.900 -0.050 0.000 1.189 230 G CA 1.091 46.166 45.100 -0.041 0.000 0.986 230 G HN 1.989 nan 8.290 nan 0.000 0.548 231 S N -0.122 115.600 115.700 0.036 0.000 2.621 231 S HA 0.802 5.737 4.470 0.774 0.000 0.302 231 S C -0.015 174.710 174.600 0.209 0.000 1.093 231 S CA 0.595 58.859 58.200 0.106 0.000 1.017 231 S CB 2.045 65.288 63.200 0.072 0.000 1.077 231 S HN 2.322 nan 8.310 nan 0.000 0.517 232 G N 0.934 109.917 108.800 0.305 0.000 2.662 232 G HA2 0.605 5.030 3.960 0.774 0.000 0.302 232 G HA3 0.605 5.030 3.960 0.774 0.000 0.302 232 G C -1.023 173.950 174.900 0.122 0.000 1.389 232 G CA -0.945 44.269 45.100 0.190 0.000 0.998 232 G HN 0.816 nan 8.290 nan 0.000 0.502 233 I N 2.105 122.704 120.570 0.049 0.000 2.371 233 I HA 0.365 4.999 4.170 0.774 0.000 0.290 233 I C 1.253 177.288 176.117 -0.138 0.000 1.028 233 I CA -0.376 60.940 61.300 0.028 0.000 1.345 233 I CB 1.349 39.408 38.000 0.099 0.000 1.407 233 I HN 0.510 nan 8.210 nan 0.000 0.501 234 G N 5.092 113.878 108.800 -0.023 0.000 2.547 234 G HA2 0.353 4.777 3.960 0.774 0.000 0.291 234 G HA3 0.353 4.777 3.960 0.774 0.000 0.291 234 G C 0.662 175.380 174.900 -0.303 0.000 1.211 234 G CA -0.703 44.299 45.100 -0.164 0.000 0.950 234 G HN 0.671 nan 8.290 nan 0.000 0.504 235 M N 0.407 119.859 119.600 -0.246 0.000 2.632 235 M HA -0.014 4.931 4.480 0.774 0.000 0.256 235 M C 1.336 177.681 176.300 0.075 0.000 1.080 235 M CA 0.795 55.979 55.300 -0.193 0.000 1.084 235 M CB -0.073 32.520 32.600 -0.012 0.000 1.439 235 M HN 0.642 nan 8.290 nan 0.000 0.509 236 D N -0.783 119.712 120.400 0.159 0.000 2.340 236 D HA 0.094 5.199 4.640 0.774 0.000 0.220 236 D C 1.329 177.717 176.300 0.147 0.000 1.039 236 D CA 0.772 54.863 54.000 0.151 0.000 0.866 236 D CB -0.389 40.510 40.800 0.165 0.000 0.913 236 D HN 0.387 nan 8.370 nan 0.000 0.523 237 G N 0.040 108.934 108.800 0.156 0.000 2.184 237 G HA2 -0.320 4.104 3.960 0.774 0.000 0.264 237 G HA3 -0.320 4.104 3.960 0.774 0.000 0.264 237 G C -0.082 174.870 174.900 0.087 0.000 0.975 237 G CA 0.095 45.296 45.100 0.168 0.000 0.642 237 G HN 0.517 nan 8.290 nan 0.000 0.536 238 N N 0.334 119.069 118.700 0.059 0.000 2.524 238 N HA 0.460 5.664 4.740 0.774 0.000 0.283 238 N C -0.334 175.048 175.510 -0.214 0.000 1.142 238 N CA -0.632 52.347 53.050 -0.117 0.000 0.984 238 N CB 0.508 38.852 38.487 -0.239 0.000 1.155 238 N HN 0.138 nan 8.380 nan 0.000 0.467 239 N N 1.190 119.726 118.700 -0.273 0.000 2.455 239 N HA 0.238 5.443 4.740 0.774 0.000 0.280 239 N C -1.667 173.640 175.510 -0.339 0.000 1.055 239 N CA -0.006 52.940 53.050 -0.173 0.000 0.961 239 N CB 0.358 38.799 38.487 -0.076 0.000 1.121 239 N HN 0.401 nan 8.380 nan 0.000 0.476 240 Y N 0.827 121.184 120.300 0.095 0.000 2.509 240 Y HA 0.410 5.437 4.550 0.796 0.000 0.341 240 Y C 0.386 176.399 175.900 0.187 0.000 1.038 240 Y CA -1.000 57.192 58.100 0.154 0.000 1.089 240 Y CB 1.493 40.057 38.460 0.174 0.000 1.241 240 Y HN 0.368 nan 8.280 nan 0.000 0.468 241 N N 2.640 121.493 118.700 0.255 0.000 2.438 241 N HA 0.112 5.316 4.740 0.774 0.000 0.282 241 N C -0.741 174.604 175.510 -0.275 0.000 1.037 241 N CA -0.625 52.434 53.050 0.014 0.000 0.942 241 N CB 1.526 40.023 38.487 0.016 0.000 1.136 241 N HN 0.678 nan 8.380 nan 0.000 0.481 242 Q N -0.051 119.333 119.800 -0.694 0.000 2.479 242 Q HA 0.219 5.024 4.340 0.774 0.000 0.267 242 Q C 0.746 176.500 176.000 -0.410 0.000 1.071 242 Q CA 0.258 55.386 55.803 -1.126 0.000 0.935 242 Q CB 0.234 28.538 28.738 -0.723 0.000 1.295 242 Q HN 0.786 nan 8.270 nan 0.000 0.476 243 G N 0.732 109.386 108.800 -0.244 0.000 2.148 243 G HA2 -0.298 4.127 3.960 0.774 0.000 0.254 243 G HA3 -0.298 4.127 3.960 0.774 0.000 0.254 243 G C 0.089 174.978 174.900 -0.019 0.000 0.981 243 G CA 0.416 45.480 45.100 -0.061 0.000 0.670 243 G HN 1.215 nan 8.290 nan 0.000 0.528 244 T N -3.542 111.028 114.554 0.026 0.000 2.912 244 T HA 0.830 5.644 4.350 0.774 0.000 0.288 244 T C 1.408 176.168 174.700 0.101 0.000 1.030 244 T CA 0.293 62.436 62.100 0.071 0.000 1.020 244 T CB 1.962 70.905 68.868 0.126 0.000 1.056 244 T HN 1.335 nan 8.240 nan 0.000 0.480 245 A N 1.463 124.299 122.820 0.028 0.000 1.908 245 A HA -0.083 4.701 4.320 0.774 0.000 0.218 245 A C 1.985 179.672 177.584 0.171 0.000 1.181 245 A CA 1.776 53.787 52.037 -0.043 0.000 0.627 245 A CB -1.059 17.659 19.000 -0.470 0.000 0.818 245 A HN 0.916 nan 8.150 nan 0.000 0.445 246 D N -1.652 118.918 120.400 0.283 0.000 2.104 246 D HA -0.192 4.912 4.640 0.774 0.000 0.194 246 D C 1.683 177.873 176.300 -0.183 0.000 0.994 246 D CA 1.753 55.846 54.000 0.156 0.000 0.830 246 D CB -0.452 40.466 40.800 0.198 0.000 0.959 246 D HN 0.643 nan 8.370 nan 0.000 0.452 247 Y N 1.976 122.186 120.300 -0.149 0.000 2.165 247 Y HA -0.221 4.792 4.550 0.771 0.000 0.286 247 Y C 2.119 177.918 175.900 -0.168 0.000 1.155 247 Y CA 1.653 59.645 58.100 -0.181 0.000 1.164 247 Y CB 0.105 38.562 38.460 -0.004 0.000 0.978 247 Y HN -0.121 nan 8.280 nan 0.000 0.513 248 E N -0.152 120.113 120.200 0.109 0.000 2.051 248 E HA -0.172 4.642 4.350 0.774 0.000 0.192 248 E C 2.446 179.007 176.600 -0.064 0.000 0.991 248 E CA 1.589 58.063 56.400 0.125 0.000 0.799 248 E CB -0.898 28.884 29.700 0.137 0.000 0.748 248 E HN 0.459 nan 8.360 nan 0.000 0.449 249 V N 1.949 121.798 119.914 -0.109 0.000 2.295 249 V HA -0.226 4.359 4.120 0.774 0.000 0.246 249 V C 2.530 178.345 176.094 -0.465 0.000 1.049 249 V CA 1.830 64.041 62.300 -0.148 0.000 1.024 249 V CB -1.023 30.860 31.823 0.099 0.000 0.648 249 V HN 0.259 nan 8.190 nan 0.000 0.447 250 A N -0.340 121.926 122.820 -0.924 0.000 1.908 250 A HA -0.226 4.559 4.320 0.774 0.000 0.218 250 A C 2.237 179.353 177.584 -0.779 0.000 1.181 250 A CA 2.162 53.338 52.037 -1.434 0.000 0.627 250 A CB -0.462 17.604 19.000 -1.556 0.000 0.818 250 A HN 0.412 nan 8.150 nan 0.000 0.445 251 M N -0.632 118.566 119.600 -0.669 0.000 2.156 251 M HA -0.020 4.924 4.480 0.774 0.000 0.264 251 M C 2.499 178.650 176.300 -0.249 0.000 1.067 251 M CA 1.513 56.478 55.300 -0.558 0.000 1.131 251 M CB -1.530 30.526 32.600 -0.907 0.000 1.368 251 M HN 0.477 nan 8.290 nan 0.000 0.416 252 A N -0.082 122.685 122.820 -0.088 0.000 1.969 252 A HA -0.179 4.606 4.320 0.774 0.000 0.218 252 A C 1.974 179.538 177.584 -0.033 0.000 1.169 252 A CA 1.945 54.005 52.037 0.038 0.000 0.635 252 A CB -0.773 18.282 19.000 0.092 0.000 0.810 252 A HN 0.418 nan 8.150 nan 0.000 0.445 253 D N -0.283 120.056 120.400 -0.103 0.000 2.178 253 D HA -0.141 4.963 4.640 0.774 0.000 0.201 253 D C 1.947 178.268 176.300 0.035 0.000 0.980 253 D CA 1.351 55.330 54.000 -0.035 0.000 0.842 253 D CB -0.246 40.584 40.800 0.050 0.000 0.948 253 D HN 0.508 nan 8.370 nan 0.000 0.472 254 M N -0.626 118.957 119.600 -0.028 0.000 2.159 254 M HA -0.127 4.818 4.480 0.774 0.000 0.263 254 M C 2.213 178.696 176.300 0.305 0.000 1.063 254 M CA 1.024 56.366 55.300 0.070 0.000 1.110 254 M CB -0.156 32.246 32.600 -0.329 0.000 1.374 254 M HN 0.063 nan 8.290 nan 0.000 0.411 255 L N -0.310 121.026 121.223 0.187 0.000 2.179 255 L HA -0.104 4.700 4.340 0.774 0.000 0.208 255 L C 2.230 179.178 176.870 0.129 0.000 1.096 255 L CA 0.657 55.640 54.840 0.239 0.000 0.779 255 L CB -0.382 41.789 42.059 0.186 0.000 0.922 255 L HN 0.312 nan 8.230 nan 0.000 0.443 256 L N -1.130 120.086 121.223 -0.011 0.000 2.217 256 L HA -0.179 4.626 4.340 0.774 0.000 0.211 256 L C 2.471 179.275 176.870 -0.111 0.000 1.107 256 L CA 0.958 55.634 54.840 -0.273 0.000 0.783 256 L CB -0.425 41.141 42.059 -0.823 0.000 0.919 256 L HN 0.382 nan 8.230 nan 0.000 0.442 257 H N -0.490 118.585 119.070 0.010 0.000 2.855 257 H HA 0.180 5.203 4.556 0.778 0.000 0.259 257 H C 0.665 176.099 175.328 0.178 0.000 0.972 257 H CA 0.878 57.014 56.048 0.147 0.000 1.213 257 H CB 0.993 30.872 29.762 0.195 0.000 1.451 257 H HN 0.235 nan 8.280 nan 0.000 0.484 258 G N 0.791 109.743 108.800 0.254 0.000 2.730 258 G HA2 -0.102 4.322 3.960 0.774 0.000 0.686 258 G HA3 -0.102 4.322 3.960 0.774 0.000 0.686 258 G C -0.795 174.381 174.900 0.460 0.000 1.343 258 G CA -0.188 45.052 45.100 0.233 0.000 0.826 258 G HN 0.557 nan 8.290 nan 0.000 0.582 259 F N -1.676 118.435 119.950 0.267 0.000 2.678 259 F HA 0.821 5.813 4.527 0.775 0.000 0.308 259 F C -2.766 173.195 175.800 0.269 0.000 1.118 259 F CA -2.335 55.848 58.000 0.306 0.000 0.959 259 F CB 1.455 40.648 39.000 0.321 0.000 1.305 259 F HN 0.556 nan 8.300 nan 0.000 0.443 260 P HA 0.214 nan 4.420 nan 0.000 0.275 260 P C -0.820 176.620 177.300 0.234 0.000 1.227 260 P CA -0.160 63.066 63.100 0.210 0.000 0.781 260 P CB 1.908 33.712 31.700 0.174 0.000 0.906 261 V N 2.818 122.791 119.914 0.099 0.000 2.439 261 V HA 0.463 5.047 4.120 0.774 0.000 0.282 261 V C 1.459 177.600 176.094 0.078 0.000 1.039 261 V CA 0.618 62.992 62.300 0.123 0.000 0.913 261 V CB 0.382 32.216 31.823 0.020 0.000 0.983 261 V HN 0.973 nan 8.190 nan 0.000 0.460 262 G N 3.727 112.589 108.800 0.103 0.000 2.225 262 G HA2 -0.005 4.420 3.960 0.774 0.000 0.267 262 G HA3 -0.005 4.420 3.960 0.774 0.000 0.267 262 G C 1.110 175.995 174.900 -0.025 0.000 1.024 262 G CA 0.576 45.716 45.100 0.066 0.000 0.784 262 G HN 2.306 nan 8.290 nan 0.000 0.507 263 G N -1.218 107.515 108.800 -0.112 0.000 2.148 263 G HA2 -0.297 4.127 3.960 0.774 0.000 0.254 263 G HA3 -0.297 4.127 3.960 0.774 0.000 0.254 263 G C 0.177 175.044 174.900 -0.055 0.000 0.981 263 G CA 0.797 45.823 45.100 -0.124 0.000 0.670 263 G HN 1.563 nan 8.290 nan 0.000 0.528 264 N N 0.638 119.323 118.700 -0.025 0.000 2.462 264 N HA 0.623 5.828 4.740 0.774 0.000 0.242 264 N C 1.355 176.873 175.510 0.013 0.000 1.010 264 N CA 0.477 53.525 53.050 -0.004 0.000 0.939 264 N CB 0.944 39.431 38.487 -0.001 0.000 1.127 264 N HN 0.425 nan 8.380 nan 0.000 0.509 265 A N 3.876 126.706 122.820 0.017 0.000 2.070 265 A HA -0.125 4.660 4.320 0.774 0.000 0.220 265 A C 1.199 178.805 177.584 0.037 0.000 1.159 265 A CA 1.249 53.309 52.037 0.038 0.000 0.656 265 A CB -0.367 18.655 19.000 0.037 0.000 0.800 265 A HN 0.842 nan 8.150 nan 0.000 0.453 266 N N -0.428 118.284 118.700 0.020 0.000 2.276 266 N HA 0.045 5.250 4.740 0.774 0.000 0.212 266 N C -0.113 175.401 175.510 0.005 0.000 1.127 266 N CA -0.065 52.992 53.050 0.011 0.000 0.834 266 N CB 0.156 38.642 38.487 -0.001 0.000 1.014 266 N HN 0.309 nan 8.380 nan 0.000 0.491 267 N N 1.404 120.119 118.700 0.024 0.000 2.841 267 N HA 0.255 5.459 4.740 0.774 0.000 0.257 267 N C -1.523 174.052 175.510 0.108 0.000 1.396 267 N CA -0.333 52.744 53.050 0.045 0.000 0.823 267 N CB 0.269 38.766 38.487 0.016 0.000 1.162 267 N HN 0.034 nan 8.380 nan 0.000 0.503 268 I N 1.929 122.563 120.570 0.106 0.000 2.325 268 I HA 0.267 4.902 4.170 0.774 0.000 0.291 268 I C 0.043 176.205 176.117 0.074 0.000 1.019 268 I CA -0.963 60.378 61.300 0.068 0.000 1.302 268 I CB 0.601 38.631 38.000 0.050 0.000 1.401 268 I HN 0.243 nan 8.210 nan 0.000 0.485 269 F N 9.977 129.694 119.950 -0.388 0.000 2.472 269 F HA 0.349 5.339 4.527 0.771 0.000 0.364 269 F C -1.876 173.735 175.800 -0.315 0.000 1.090 269 F CA -2.252 55.355 58.000 -0.655 0.000 1.188 269 F CB 0.446 38.704 39.000 -1.238 0.000 1.105 269 F HN 0.274 nan 8.300 nan 0.000 0.536 270 P HA 0.146 nan 4.420 nan 0.000 0.271 270 P C -1.074 176.079 177.300 -0.245 0.000 1.218 270 P CA -0.382 62.545 63.100 -0.288 0.000 0.780 270 P CB 0.810 32.399 31.700 -0.185 0.000 0.901 271 A N 3.581 126.347 122.820 -0.091 0.000 2.531 271 A HA 0.195 4.980 4.320 0.774 0.000 0.236 271 A C 0.639 178.213 177.584 -0.015 0.000 1.062 271 A CA -0.109 51.924 52.037 -0.006 0.000 0.760 271 A CB -0.628 18.371 19.000 -0.001 0.000 0.995 271 A HN 0.531 nan 8.150 nan 0.000 0.501 272 L N 1.833 123.082 121.223 0.043 0.000 2.468 272 L HA 0.308 5.113 4.340 0.774 0.000 0.254 272 L C 1.090 177.982 176.870 0.036 0.000 1.171 272 L CA -0.642 54.221 54.840 0.039 0.000 0.809 272 L CB 0.321 42.432 42.059 0.086 0.000 1.155 272 L HN 0.754 nan 8.230 nan 0.000 0.473 273 R N 0.086 120.607 120.500 0.035 0.000 2.623 273 R HA 0.018 4.823 4.340 0.774 0.000 0.271 273 R C 1.160 177.493 176.300 0.056 0.000 1.043 273 R CA -0.222 55.907 56.100 0.049 0.000 1.083 273 R CB 0.455 30.779 30.300 0.041 0.000 0.974 273 R HN 0.621 nan 8.270 nan 0.000 0.436 274 S N 1.771 117.523 115.700 0.086 0.000 2.400 274 S HA -0.173 4.762 4.470 0.774 0.000 0.232 274 S C 1.171 175.803 174.600 0.054 0.000 1.025 274 S CA 1.862 60.121 58.200 0.098 0.000 0.993 274 S CB -0.235 63.093 63.200 0.214 0.000 0.808 274 S HN 0.769 nan 8.310 nan 0.000 0.478 275 D N 0.953 121.381 120.400 0.046 0.000 2.378 275 D HA -0.100 5.005 4.640 0.774 0.000 0.227 275 D C 1.315 177.623 176.300 0.015 0.000 1.012 275 D CA 0.564 54.570 54.000 0.010 0.000 0.905 275 D CB -0.392 40.424 40.800 0.027 0.000 0.895 275 D HN 0.399 nan 8.370 nan 0.000 0.532 276 Q N -0.264 119.554 119.800 0.029 0.000 2.282 276 Q HA 0.210 5.015 4.340 0.774 0.000 0.206 276 Q C -0.376 175.652 176.000 0.047 0.000 0.878 276 Q CA -0.051 55.790 55.803 0.064 0.000 0.944 276 Q CB 1.520 30.292 28.738 0.056 0.000 1.100 276 Q HN 0.160 nan 8.270 nan 0.000 0.509 277 V N 1.658 121.548 119.914 -0.040 0.000 2.370 277 V HA 0.409 4.993 4.120 0.774 0.000 0.283 277 V C -0.146 175.737 176.094 -0.352 0.000 1.023 277 V CA -0.132 62.129 62.300 -0.065 0.000 0.857 277 V CB 1.332 33.181 31.823 0.042 0.000 0.985 277 V HN 0.221 nan 8.190 nan 0.000 0.443 278 M N 4.673 124.153 119.600 -0.199 0.000 2.755 278 M HA 0.667 5.611 4.480 0.774 0.000 0.298 278 M C -1.225 175.096 176.300 0.034 0.000 1.251 278 M CA -0.722 54.412 55.300 -0.278 0.000 0.817 278 M CB 2.830 35.336 32.600 -0.157 0.000 1.760 278 M HN 0.353 nan 8.290 nan 0.000 0.473 279 I N 0.389 121.010 120.570 0.086 0.000 2.466 279 I HA 0.460 5.095 4.170 0.774 0.000 0.289 279 I C 0.050 176.187 176.117 0.032 0.000 1.026 279 I CA -0.665 60.591 61.300 -0.073 0.000 1.078 279 I CB 2.086 39.989 38.000 -0.163 0.000 1.249 279 I HN 0.747 nan 8.210 nan 0.000 0.429 280 G N 7.199 116.045 108.800 0.078 0.000 2.325 280 G HA2 0.696 5.121 3.960 0.774 0.000 0.298 280 G HA3 0.696 5.121 3.960 0.774 0.000 0.298 280 G C -0.808 174.337 174.900 0.410 0.000 1.134 280 G CA -0.267 45.002 45.100 0.282 0.000 0.876 280 G HN 0.418 nan 8.290 nan 0.000 0.452 281 L N 3.029 124.454 121.223 0.337 0.000 2.371 281 L HA 0.464 5.269 4.340 0.774 0.000 0.262 281 L C -2.398 174.436 176.870 -0.060 0.000 1.006 281 L CA -2.449 52.542 54.840 0.252 0.000 0.818 281 L CB 3.242 45.484 42.059 0.305 0.000 1.354 281 L HN 0.298 nan 8.230 nan 0.000 0.415 282 P HA 0.130 nan 4.420 nan 0.000 0.275 282 P C -0.087 177.265 177.300 0.086 0.000 1.227 282 P CA -0.258 62.706 63.100 -0.227 0.000 0.781 282 P CB 1.195 32.772 31.700 -0.205 0.000 0.906 283 A N 2.637 125.470 122.820 0.023 0.000 2.066 283 A HA 0.344 5.128 4.320 0.774 0.000 0.218 283 A C 0.976 178.745 177.584 0.308 0.000 1.157 283 A CA 1.609 53.764 52.037 0.196 0.000 0.670 283 A CB -0.563 18.505 19.000 0.114 0.000 0.804 283 A HN 0.647 nan 8.150 nan 0.000 0.453 284 A N -2.182 120.702 122.820 0.106 0.000 2.587 284 A HA 0.646 5.430 4.320 0.774 0.000 0.293 284 A C -2.353 175.019 177.584 -0.355 0.000 1.087 284 A CA -1.169 50.798 52.037 -0.118 0.000 0.692 284 A CB 0.284 19.231 19.000 -0.089 0.000 1.291 284 A HN -0.085 nan 8.150 nan 0.000 0.407 285 P HA -0.171 nan 4.420 nan 0.000 0.216 285 P C 1.491 178.583 177.300 -0.347 0.000 1.153 285 P CA 2.660 65.462 63.100 -0.497 0.000 0.858 285 P CB 0.170 31.575 31.700 -0.492 0.000 0.789 286 A N -0.583 121.980 122.820 -0.428 0.000 2.168 286 A HA 0.099 4.883 4.320 0.774 0.000 0.215 286 A C 2.148 179.169 177.584 -0.940 0.000 1.152 286 A CA 1.337 53.070 52.037 -0.508 0.000 0.716 286 A CB -1.254 17.538 19.000 -0.346 0.000 0.794 286 A HN 0.192 nan 8.150 nan 0.000 0.465 287 A N -0.899 121.240 122.820 -1.134 0.000 2.119 287 A HA 0.483 5.267 4.320 0.774 0.000 0.217 287 A C 1.232 178.568 177.584 -0.413 0.000 1.153 287 A CA 1.106 52.394 52.037 -1.247 0.000 0.692 287 A CB -0.317 18.080 19.000 -1.004 0.000 0.799 287 A HN 1.168 nan 8.150 nan 0.000 0.458 288 A N -0.204 122.441 122.820 -0.292 0.000 2.763 288 A HA 0.624 5.409 4.320 0.774 0.000 0.325 288 A C -2.005 175.541 177.584 -0.064 0.000 1.209 288 A CA -1.087 50.892 52.037 -0.098 0.000 0.764 288 A CB 0.595 19.576 19.000 -0.031 0.000 1.120 288 A HN 0.066 nan 8.150 nan 0.000 0.463 289 P HA -0.051 nan 4.420 nan 0.000 0.225 289 P C 0.935 178.226 177.300 -0.015 0.000 1.148 289 P CA 1.250 64.327 63.100 -0.038 0.000 0.779 289 P CB 0.400 32.094 31.700 -0.009 0.000 0.780 290 S N -1.047 114.654 115.700 0.001 0.000 2.582 290 S HA 0.496 5.431 4.470 0.774 0.000 0.234 290 S C 0.827 175.433 174.600 0.008 0.000 0.961 290 S CA 0.216 58.417 58.200 0.003 0.000 0.953 290 S CB -0.183 63.017 63.200 0.000 0.000 0.800 290 S HN 0.394 nan 8.310 nan 0.000 0.471 291 G N 0.005 108.815 108.800 0.017 0.000 2.661 291 G HA2 0.336 4.761 3.960 0.774 0.000 0.685 291 G HA3 0.336 4.761 3.960 0.774 0.000 0.685 291 G C 0.367 175.309 174.900 0.069 0.000 1.298 291 G CA -0.444 44.674 45.100 0.029 0.000 0.855 291 G HN 1.079 nan 8.290 nan 0.000 0.560 292 G N -1.755 107.088 108.800 0.071 0.000 2.428 292 G HA2 0.138 4.563 3.960 0.774 0.000 0.199 292 G HA3 0.138 4.563 3.960 0.774 0.000 0.199 292 G C 0.656 175.636 174.900 0.133 0.000 1.005 292 G CA 0.660 45.825 45.100 0.108 0.000 0.671 292 G HN 2.254 nan 8.290 nan 0.000 0.485 293 Y N 2.096 122.408 120.300 0.019 0.000 2.712 293 Y HA 0.500 5.520 4.550 0.783 0.000 0.333 293 Y C 0.422 176.348 175.900 0.044 0.000 1.225 293 Y CA 0.626 58.741 58.100 0.025 0.000 1.499 293 Y CB 0.343 38.794 38.460 -0.015 0.000 1.288 293 Y HN 0.392 nan 8.280 nan 0.000 0.575 294 I N 6.206 126.346 120.570 -0.717 0.000 2.545 294 I HA 0.342 4.977 4.170 0.774 0.000 0.292 294 I C -0.606 175.017 176.117 -0.822 0.000 1.040 294 I CA -0.748 60.228 61.300 -0.539 0.000 1.068 294 I CB 1.520 39.394 38.000 -0.209 0.000 1.251 294 I HN 0.814 nan 8.210 nan 0.000 0.424 295 S N 6.463 121.908 115.700 -0.425 0.000 2.562 295 S HA 0.285 5.220 4.470 0.774 0.000 0.281 295 S C -1.964 172.529 174.600 -0.178 0.000 1.333 295 S CA -0.731 57.341 58.200 -0.213 0.000 1.052 295 S CB 0.930 64.117 63.200 -0.021 0.000 0.884 295 S HN 0.532 nan 8.310 nan 0.000 0.506 296 P HA -0.093 nan 4.420 nan 0.000 0.216 296 P C 1.512 178.697 177.300 -0.191 0.000 1.150 296 P CA 1.431 64.393 63.100 -0.230 0.000 0.843 296 P CB -0.306 31.118 31.700 -0.459 0.000 0.787 297 T N -0.275 114.188 114.554 -0.151 0.000 2.684 297 T HA -0.170 4.645 4.350 0.774 0.000 0.267 297 T C 1.594 176.201 174.700 -0.155 0.000 1.036 297 T CA 1.333 63.355 62.100 -0.131 0.000 1.148 297 T CB -0.621 68.195 68.868 -0.086 0.000 0.863 297 T HN 0.201 nan 8.240 nan 0.000 0.436 298 E N 0.524 120.631 120.200 -0.155 0.000 2.107 298 E HA -0.006 4.809 4.350 0.774 0.000 0.191 298 E C 2.101 178.546 176.600 -0.257 0.000 0.982 298 E CA 0.728 57.006 56.400 -0.205 0.000 0.809 298 E CB -0.374 29.232 29.700 -0.155 0.000 0.756 298 E HN 0.357 nan 8.360 nan 0.000 0.459 299 M N 1.268 120.750 119.600 -0.196 0.000 2.175 299 M HA -0.105 4.840 4.480 0.774 0.000 0.264 299 M C 1.681 177.814 176.300 -0.278 0.000 1.063 299 M CA 1.572 56.754 55.300 -0.197 0.000 1.119 299 M CB -0.016 32.525 32.600 -0.099 0.000 1.377 299 M HN -0.145 nan 8.290 nan 0.000 0.415 300 K N -0.403 119.821 120.400 -0.293 0.000 2.147 300 K HA -0.144 4.640 4.320 0.774 0.000 0.205 300 K C 1.899 178.339 176.600 -0.266 0.000 1.049 300 K CA 1.304 57.344 56.287 -0.411 0.000 0.936 300 K CB -0.122 32.183 32.500 -0.325 0.000 0.722 300 K HN 0.390 nan 8.250 nan 0.000 0.446 301 K N 0.561 120.789 120.400 -0.287 0.000 2.026 301 K HA -0.125 4.660 4.320 0.774 0.000 0.208 301 K C 2.282 178.704 176.600 -0.296 0.000 1.048 301 K CA 1.383 57.462 56.287 -0.347 0.000 0.929 301 K CB -0.207 31.860 32.500 -0.721 0.000 0.713 301 K HN 0.120 nan 8.250 nan 0.000 0.439 302 A N 1.514 124.109 122.820 -0.376 0.000 1.902 302 A HA -0.150 4.635 4.320 0.774 0.000 0.217 302 A C 2.172 179.737 177.584 -0.030 0.000 1.181 302 A CA 1.353 53.330 52.037 -0.100 0.000 0.623 302 A CB -0.708 18.212 19.000 -0.133 0.000 0.818 302 A HN 0.158 nan 8.150 nan 0.000 0.443 303 L N -0.664 120.463 121.223 -0.160 0.000 2.017 303 L HA -0.225 4.579 4.340 0.774 0.000 0.208 303 L C 2.338 179.253 176.870 0.075 0.000 1.073 303 L CA 1.791 56.543 54.840 -0.145 0.000 0.745 303 L CB -0.706 41.131 42.059 -0.370 0.000 0.894 303 L HN 0.484 nan 8.230 nan 0.000 0.432 304 N N -1.374 117.411 118.700 0.141 0.000 2.166 304 N HA -0.252 4.952 4.740 0.774 0.000 0.186 304 N C 1.828 177.505 175.510 0.278 0.000 1.019 304 N CA 0.953 54.146 53.050 0.238 0.000 0.856 304 N CB -0.113 38.500 38.487 0.210 0.000 0.993 304 N HN 0.222 nan 8.380 nan 0.000 0.426 305 Y N 1.653 122.038 120.300 0.141 0.000 2.153 305 Y HA 0.004 4.730 4.550 0.293 0.000 0.289 305 Y C 1.934 177.895 175.900 0.103 0.000 1.127 305 Y CA 0.877 59.071 58.100 0.156 0.000 1.131 305 Y CB -0.539 38.091 38.460 0.283 0.000 0.995 305 Y HN -0.013 nan 8.280 nan 0.000 0.505 306 I N -0.326 120.277 120.570 0.055 0.000 2.163 306 I HA -0.359 4.275 4.170 0.774 0.000 0.243 306 I C 2.270 178.403 176.117 0.026 0.000 1.085 306 I CA 1.884 63.133 61.300 -0.084 0.000 1.347 306 I CB -0.393 37.395 38.000 -0.352 0.000 1.044 306 I HN 0.139 nan 8.210 nan 0.000 0.408 307 I N -0.007 120.596 120.570 0.056 0.000 2.480 307 I HA -0.167 4.467 4.170 0.774 0.000 0.251 307 I C 1.851 178.053 176.117 0.142 0.000 1.124 307 I CA 1.285 62.677 61.300 0.153 0.000 1.444 307 I CB -0.107 38.032 38.000 0.233 0.000 1.098 307 I HN 0.127 nan 8.210 nan 0.000 0.428 308 K N 0.149 120.634 120.400 0.141 0.000 2.402 308 K HA 0.315 5.099 4.320 0.774 0.000 0.203 308 K C 1.035 177.706 176.600 0.119 0.000 1.077 308 K CA 0.571 56.929 56.287 0.119 0.000 1.051 308 K CB 1.202 33.777 32.500 0.126 0.000 0.907 308 K HN 0.256 nan 8.250 nan 0.000 0.554 309 G N 1.857 110.750 108.800 0.156 0.000 2.160 309 G HA2 -0.234 4.191 3.960 0.774 0.000 0.251 309 G HA3 -0.234 4.191 3.960 0.774 0.000 0.251 309 G C 0.000 175.095 174.900 0.325 0.000 1.008 309 G CA 0.080 45.306 45.100 0.211 0.000 0.724 309 G HN 0.122 nan 8.290 nan 0.000 0.514 310 V N 2.977 123.078 119.914 0.312 0.000 2.368 310 V HA 0.404 4.989 4.120 0.774 0.000 0.266 310 V C -0.853 175.284 176.094 0.071 0.000 1.045 310 V CA -1.156 61.249 62.300 0.174 0.000 0.899 310 V CB 1.277 33.180 31.823 0.134 0.000 1.006 310 V HN 0.288 nan 8.190 nan 0.000 0.470 311 P HA 0.326 nan 4.420 nan 0.000 0.277 311 P C -0.357 176.756 177.300 -0.312 0.000 1.271 311 P CA -0.274 62.359 63.100 -0.778 0.000 0.795 311 P CB 0.870 32.133 31.700 -0.730 0.000 1.101 312 F N -4.274 115.466 119.950 -0.350 0.000 2.859 312 F HA 0.588 5.412 4.527 0.495 0.000 0.324 312 F C 0.960 176.688 175.800 -0.121 0.000 1.158 312 F CA -0.151 57.749 58.000 -0.167 0.000 1.147 312 F CB -0.529 38.405 39.000 -0.111 0.000 1.137 312 F HN 0.543 nan 8.300 nan 0.000 0.516 313 G N 0.571 109.155 108.800 -0.360 0.000 2.147 313 G HA2 -0.090 4.334 3.960 0.774 0.000 0.244 313 G HA3 -0.090 4.334 3.960 0.774 0.000 0.244 313 G C 0.601 175.364 174.900 -0.229 0.000 1.005 313 G CA -0.154 44.817 45.100 -0.215 0.000 0.713 313 G HN 0.991 nan 8.290 nan 0.000 0.515 314 G N -0.919 107.529 108.800 -0.587 0.000 2.599 314 G HA2 0.513 4.938 3.960 0.774 0.000 0.264 314 G HA3 0.513 4.938 3.960 0.774 0.000 0.264 314 G C 0.885 175.709 174.900 -0.127 0.000 1.200 314 G CA 0.178 45.093 45.100 -0.308 0.000 0.896 314 G HN 0.321 nan 8.290 nan 0.000 0.536 315 K N -0.820 119.632 120.400 0.087 0.000 2.155 315 K HA -0.036 4.749 4.320 0.774 0.000 0.203 315 K C 0.303 177.017 176.600 0.190 0.000 1.052 315 K CA 0.439 56.817 56.287 0.151 0.000 0.948 315 K CB -0.021 32.635 32.500 0.260 0.000 0.728 315 K HN 0.497 nan 8.250 nan 0.000 0.448 316 Y N 2.561 122.916 120.300 0.092 0.000 2.359 316 Y HA 0.048 5.036 4.550 0.730 0.000 0.330 316 Y C -0.593 175.348 175.900 0.069 0.000 1.143 316 Y CA -0.243 57.883 58.100 0.045 0.000 1.318 316 Y CB 0.589 38.932 38.460 -0.195 0.000 1.234 316 Y HN -0.220 nan 8.280 nan 0.000 0.522 317 K N 6.994 126.958 120.400 -0.727 0.000 2.265 317 K HA 0.303 5.087 4.320 0.774 0.000 0.267 317 K C -1.259 174.955 176.600 -0.643 0.000 0.994 317 K CA -0.972 55.064 56.287 -0.419 0.000 0.860 317 K CB 1.581 33.916 32.500 -0.275 0.000 1.099 317 K HN 0.515 nan 8.250 nan 0.000 0.448 318 L N 2.744 123.794 121.223 -0.289 0.000 2.485 318 L HA -0.043 4.761 4.340 0.774 0.000 0.275 318 L C 1.416 178.180 176.870 -0.177 0.000 1.207 318 L CA 0.786 55.456 54.840 -0.283 0.000 0.855 318 L CB 1.040 42.724 42.059 -0.626 0.000 1.114 318 L HN 0.846 nan 8.230 nan 0.000 0.485 319 S N 2.358 118.019 115.700 -0.065 0.000 2.399 319 S HA -0.117 4.817 4.470 0.774 0.000 0.231 319 S C 0.779 175.366 174.600 -0.021 0.000 1.022 319 S CA 0.903 59.049 58.200 -0.089 0.000 0.983 319 S CB -0.576 62.522 63.200 -0.170 0.000 0.803 319 S HN 0.747 nan 8.310 nan 0.000 0.480 320 N N 0.687 119.364 118.700 -0.039 0.000 2.479 320 N HA 0.268 5.473 4.740 0.774 0.000 0.261 320 N C 0.658 176.065 175.510 -0.172 0.000 0.979 320 N CA -0.565 52.378 53.050 -0.179 0.000 0.930 320 N CB 0.991 39.137 38.487 -0.569 0.000 1.172 320 N HN 0.242 nan 8.380 nan 0.000 0.499 321 Q N 0.819 120.563 119.800 -0.092 0.000 2.133 321 Q HA -0.201 4.603 4.340 0.774 0.000 0.208 321 Q C 1.036 177.023 176.000 -0.022 0.000 0.991 321 Q CA 1.789 57.572 55.803 -0.034 0.000 0.867 321 Q CB -0.113 28.614 28.738 -0.018 0.000 0.911 321 Q HN 0.598 nan 8.270 nan 0.000 0.417 322 S N -0.769 114.890 115.700 -0.068 0.000 2.572 322 S HA 0.496 5.430 4.470 0.774 0.000 0.228 322 S C 0.741 175.295 174.600 -0.078 0.000 0.963 322 S CA -0.281 57.892 58.200 -0.044 0.000 0.939 322 S CB 0.420 63.597 63.200 -0.038 0.000 0.804 322 S HN 0.635 nan 8.310 nan 0.000 0.480 323 G N 0.847 109.549 108.800 -0.162 0.000 2.760 323 G HA2 -0.183 4.242 3.960 0.774 0.000 0.246 323 G HA3 -0.183 4.242 3.960 0.774 0.000 0.246 323 G C -1.046 173.664 174.900 -0.318 0.000 1.359 323 G CA -0.742 44.262 45.100 -0.160 0.000 0.861 323 G HN 0.403 nan 8.290 nan 0.000 0.541 324 Y N 0.558 120.891 120.300 0.054 0.000 2.863 324 Y HA 0.455 5.457 4.550 0.754 0.000 0.348 324 Y C -1.420 174.563 175.900 0.138 0.000 1.028 324 Y CA -1.526 56.634 58.100 0.100 0.000 1.213 324 Y CB 1.896 40.434 38.460 0.131 0.000 1.120 324 Y HN 0.304 nan 8.280 nan 0.000 0.598 325 P HA -0.214 nan 4.420 nan 0.000 0.218 325 P C 1.211 178.633 177.300 0.203 0.000 1.146 325 P CA 1.684 64.889 63.100 0.175 0.000 0.813 325 P CB 0.421 32.186 31.700 0.109 0.000 0.778 326 A N -1.723 121.224 122.820 0.212 0.000 2.251 326 A HA 0.062 4.847 4.320 0.774 0.000 0.209 326 A C 0.609 178.297 177.584 0.173 0.000 1.187 326 A CA -0.545 51.589 52.037 0.161 0.000 0.823 326 A CB -1.510 17.565 19.000 0.125 0.000 0.846 326 A HN 0.135 nan 8.150 nan 0.000 0.486 327 F N 0.635 120.650 119.950 0.108 0.000 2.604 327 F HA 0.036 5.058 4.527 0.824 0.000 0.390 327 F C 1.331 177.136 175.800 0.008 0.000 1.053 327 F CA 0.314 58.358 58.000 0.074 0.000 1.256 327 F CB 0.664 39.734 39.000 0.118 0.000 0.996 327 F HN 0.151 nan 8.300 nan 0.000 0.564 328 R N 3.587 123.656 120.500 -0.718 0.000 2.161 328 R HA 0.336 5.141 4.340 0.774 0.000 0.213 328 R C 0.726 176.650 176.300 -0.627 0.000 1.055 328 R CA 0.909 56.698 56.100 -0.519 0.000 0.996 328 R CB -0.313 29.758 30.300 -0.381 0.000 0.901 328 R HN 1.030 nan 8.270 nan 0.000 0.456 329 G N -1.574 106.711 108.800 -0.858 0.000 2.278 329 G HA2 0.030 4.455 3.960 0.774 0.000 0.265 329 G HA3 0.030 4.455 3.960 0.774 0.000 0.265 329 G C -1.717 173.111 174.900 -0.119 0.000 1.329 329 G CA -0.586 44.213 45.100 -0.501 0.000 1.017 329 G HN 0.044 nan 8.290 nan 0.000 0.472 330 L N 0.819 122.102 121.223 0.100 0.000 2.362 330 L HA 0.757 5.561 4.340 0.774 0.000 0.271 330 L C 0.236 177.263 176.870 0.261 0.000 1.002 330 L CA -0.931 54.052 54.840 0.238 0.000 0.818 330 L CB 2.008 44.242 42.059 0.292 0.000 1.298 330 L HN 0.730 nan 8.230 nan 0.000 0.420 331 M N 2.176 121.903 119.600 0.210 0.000 2.537 331 M HA 0.530 5.475 4.480 0.774 0.000 0.324 331 M C -1.070 175.317 176.300 0.146 0.000 1.187 331 M CA 0.039 55.407 55.300 0.113 0.000 0.993 331 M CB 1.946 34.424 32.600 -0.204 0.000 1.666 331 M HN 0.579 nan 8.290 nan 0.000 0.461 332 S N 3.686 119.403 115.700 0.028 0.000 2.547 332 S HA 0.485 5.420 4.470 0.774 0.000 0.281 332 S C -1.862 172.782 174.600 0.074 0.000 1.118 332 S CA -0.635 57.449 58.200 -0.192 0.000 0.947 332 S CB 1.205 63.838 63.200 -0.945 0.000 1.053 332 S HN 0.774 nan 8.310 nan 0.000 0.482 333 W N 6.060 127.286 121.300 -0.123 0.000 2.317 333 W HA 0.528 5.650 4.660 0.771 0.000 0.327 333 W C -0.447 176.043 176.519 -0.048 0.000 1.036 333 W CA -0.350 56.962 57.345 -0.056 0.000 1.419 333 W CB 0.521 29.892 29.460 -0.148 0.000 1.253 333 W HN 0.849 nan 8.180 nan 0.000 0.392 334 S N 3.199 118.761 115.700 -0.230 0.000 2.672 334 S HA 0.391 5.326 4.470 0.774 0.000 0.271 334 S C 0.726 175.065 174.600 -0.435 0.000 1.171 334 S CA -0.826 57.116 58.200 -0.429 0.000 0.817 334 S CB 1.500 64.174 63.200 -0.877 0.000 1.150 334 S HN 0.370 nan 8.310 nan 0.000 0.478 335 I N 1.621 121.802 120.570 -0.649 0.000 2.194 335 I HA -0.250 4.384 4.170 0.774 0.000 0.246 335 I C 2.412 178.289 176.117 -0.400 0.000 1.093 335 I CA 1.545 62.497 61.300 -0.580 0.000 1.355 335 I CB -0.657 36.950 38.000 -0.656 0.000 1.046 335 I HN 0.648 nan 8.210 nan 0.000 0.413 336 N N -0.105 118.159 118.700 -0.727 0.000 2.084 336 N HA -0.203 5.002 4.740 0.774 0.000 0.190 336 N C 1.810 176.978 175.510 -0.569 0.000 1.030 336 N CA 1.613 54.188 53.050 -0.792 0.000 0.849 336 N CB -0.307 37.344 38.487 -1.392 0.000 1.012 336 N HN 0.424 nan 8.380 nan 0.000 0.423 337 W N 1.748 122.762 121.300 -0.478 0.000 2.358 337 W HA -0.155 4.971 4.660 0.776 0.000 0.303 337 W C 2.210 178.605 176.519 -0.207 0.000 1.208 337 W CA 0.764 57.944 57.345 -0.275 0.000 1.274 337 W CB -0.418 28.907 29.460 -0.226 0.000 1.138 337 W HN 0.171 nan 8.180 nan 0.000 0.515 338 D N -0.038 120.401 120.400 0.065 0.000 2.104 338 D HA -0.222 4.883 4.640 0.774 0.000 0.194 338 D C 2.169 178.324 176.300 -0.242 0.000 0.994 338 D CA 2.173 56.229 54.000 0.094 0.000 0.830 338 D CB -0.410 40.619 40.800 0.381 0.000 0.959 338 D HN -0.002 nan 8.370 nan 0.000 0.452 339 A N -0.184 122.376 122.820 -0.433 0.000 2.019 339 A HA -0.122 4.663 4.320 0.774 0.000 0.219 339 A C 1.908 179.098 177.584 -0.656 0.000 1.164 339 A CA 1.133 52.582 52.037 -0.979 0.000 0.644 339 A CB -0.290 18.411 19.000 -0.498 0.000 0.805 339 A HN 0.075 nan 8.150 nan 0.000 0.449 340 K N -0.439 119.756 120.400 -0.341 0.000 2.404 340 K HA 0.060 4.845 4.320 0.774 0.000 0.194 340 K C 0.217 176.762 176.600 -0.093 0.000 1.023 340 K CA 0.276 56.446 56.287 -0.195 0.000 1.094 340 K CB -0.170 32.232 32.500 -0.163 0.000 0.841 340 K HN 0.430 nan 8.250 nan 0.000 0.523 341 N N 1.111 119.751 118.700 -0.099 0.000 2.598 341 N HA 0.068 5.273 4.740 0.774 0.000 0.309 341 N C -1.022 174.478 175.510 -0.016 0.000 1.645 341 N CA -0.125 52.916 53.050 -0.016 0.000 0.936 341 N CB -0.538 37.981 38.487 0.054 0.000 1.323 341 N HN 0.040 nan 8.380 nan 0.000 0.497 342 N N 0.181 118.851 118.700 -0.050 0.000 2.714 342 N HA -0.244 4.961 4.740 0.774 0.000 0.250 342 N C -0.799 174.837 175.510 0.211 0.000 1.117 342 N CA 0.652 53.747 53.050 0.074 0.000 0.719 342 N CB -1.535 36.999 38.487 0.079 0.000 1.081 342 N HN 0.335 nan 8.380 nan 0.000 0.557 343 F N -1.663 118.341 119.950 0.089 0.000 3.100 343 F HA -0.310 4.680 4.527 0.773 0.000 0.283 343 F C 1.674 177.529 175.800 0.092 0.000 0.900 343 F CA 1.294 59.359 58.000 0.110 0.000 1.010 343 F CB -1.746 37.296 39.000 0.070 0.000 1.029 343 F HN 0.420 nan 8.300 nan 0.000 0.637 344 E N 0.408 120.729 120.200 0.202 0.000 2.058 344 E HA -0.251 4.564 4.350 0.774 0.000 0.194 344 E C 2.091 178.744 176.600 0.089 0.000 0.997 344 E CA 1.896 58.371 56.400 0.125 0.000 0.801 344 E CB -0.161 29.617 29.700 0.131 0.000 0.746 344 E HN 0.570 nan 8.360 nan 0.000 0.450 345 F N 1.306 121.317 119.950 0.102 0.000 2.084 345 F HA -0.229 4.765 4.527 0.778 0.000 0.296 345 F C 2.759 178.590 175.800 0.052 0.000 1.111 345 F CA 2.094 60.188 58.000 0.156 0.000 1.224 345 F CB -0.411 38.806 39.000 0.361 0.000 0.991 345 F HN 0.114 nan 8.300 nan 0.000 0.471 346 S N 0.347 116.229 115.700 0.305 0.000 2.368 346 S HA -0.216 4.718 4.470 0.774 0.000 0.225 346 S C 1.783 176.315 174.600 -0.114 0.000 1.030 346 S CA 1.490 59.628 58.200 -0.103 0.000 0.999 346 S CB -0.889 62.113 63.200 -0.331 0.000 0.844 346 S HN 0.424 nan 8.310 nan 0.000 0.459 347 N N 2.432 121.106 118.700 -0.043 0.000 2.106 347 N HA 0.044 5.248 4.740 0.774 0.000 0.188 347 N C 1.721 177.135 175.510 -0.159 0.000 1.029 347 N CA 1.236 54.237 53.050 -0.082 0.000 0.848 347 N CB -0.760 37.710 38.487 -0.029 0.000 1.007 347 N HN 0.470 nan 8.380 nan 0.000 0.423 348 N N -0.173 118.359 118.700 -0.280 0.000 2.069 348 N HA -0.144 5.061 4.740 0.774 0.000 0.191 348 N C 1.269 176.494 175.510 -0.476 0.000 1.031 348 N CA 1.163 53.940 53.050 -0.456 0.000 0.852 348 N CB -0.209 37.831 38.487 -0.744 0.000 1.018 348 N HN 0.334 nan 8.380 nan 0.000 0.423 349 Y N 0.749 120.862 120.300 -0.311 0.000 2.420 349 Y HA 0.063 5.074 4.550 0.769 0.000 0.292 349 Y C 2.467 178.287 175.900 -0.134 0.000 1.119 349 Y CA 0.311 58.185 58.100 -0.376 0.000 1.229 349 Y CB -0.339 37.774 38.460 -0.578 0.000 1.026 349 Y HN -0.061 nan 8.280 nan 0.000 0.554 350 R N 0.886 121.414 120.500 0.048 0.000 2.073 350 R HA -0.142 4.663 4.340 0.774 0.000 0.234 350 R C 2.256 178.594 176.300 0.063 0.000 1.134 350 R CA 2.349 58.502 56.100 0.088 0.000 0.952 350 R CB -0.968 29.323 30.300 -0.016 0.000 0.850 350 R HN 0.428 nan 8.270 nan 0.000 0.433 351 T N -1.847 112.702 114.554 -0.009 0.000 2.746 351 T HA -0.225 4.590 4.350 0.774 0.000 0.267 351 T C 1.907 176.600 174.700 -0.012 0.000 1.039 351 T CA 1.394 63.481 62.100 -0.020 0.000 1.142 351 T CB -0.822 68.016 68.868 -0.049 0.000 0.866 351 T HN 0.403 nan 8.240 nan 0.000 0.444 352 Y N 1.484 121.694 120.300 -0.151 0.000 2.097 352 Y HA -0.065 4.944 4.550 0.764 0.000 0.282 352 Y C 1.946 177.780 175.900 -0.109 0.000 1.152 352 Y CA 1.275 59.262 58.100 -0.190 0.000 1.136 352 Y CB -0.627 37.634 38.460 -0.331 0.000 0.975 352 Y HN 0.159 nan 8.280 nan 0.000 0.498 353 F N 0.943 120.942 119.950 0.081 0.000 2.134 353 F HA -0.174 4.815 4.527 0.769 0.000 0.299 353 F C 2.216 177.962 175.800 -0.090 0.000 1.097 353 F CA 1.694 59.686 58.000 -0.012 0.000 1.264 353 F CB -1.026 38.044 39.000 0.116 0.000 1.001 353 F HN 0.101 nan 8.300 nan 0.000 0.479 354 D N -0.046 120.427 120.400 0.122 0.000 2.149 354 D HA -0.069 5.036 4.640 0.774 0.000 0.198 354 D C 1.719 178.005 176.300 -0.023 0.000 0.990 354 D CA 1.164 55.188 54.000 0.040 0.000 0.839 354 D CB -0.836 39.978 40.800 0.023 0.000 0.948 354 D HN 0.232 nan 8.370 nan 0.000 0.460 355 G N 0.000 108.748 108.800 -0.086 0.000 5.446 355 G HA2 0.000 4.425 3.960 0.774 0.000 0.244 355 G HA3 0.000 4.425 3.960 0.774 0.000 0.244 355 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925