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 2f10_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPVLQKESV FQSGAHAYRI PALLYLPGQQ SLLAFAEQRA XXXXXXAELI DATA SEQUENCE VLRRGDYDAP THQVQWQAQE VVAQARLDGH RSMNPCPLYD AQTGTLFLFF DATA SEQUENCE IAIPGXXXXX XXXXXRANVT RLCQVTSTDH GRTWSSPRDL TDAAIGPAYR DATA SEQUENCE EWSTFAVGPG HCLQLNDRAR SLVVPAYAYR KLHXIQRPIP SAFCFLSHDH DATA SEQUENCE GRTWARGHFV AQDTLECQVA EVEXXXQRVV TLNARSHLRA RVQAQSTNDG DATA SEQUENCE LDFQESQLVK KLVEPPPQGC QGSVISFPSP RXXXXXXAQW LLYTHPTHSW DATA SEQUENCE QRADLGAYLN PRPPAPEAWS EPVLLAKGSC AYSDLQSMGT GPDGSPLFGC DATA SEQUENCE LYEANDYEEI VFLMFTLKQA FPAEY 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.540 174.600 -0.100 0.000 1.055 3 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 3 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 4 L N 4.209 125.346 121.223 -0.144 0.000 2.776 4 L HA 0.268 4.613 4.340 0.009 0.000 0.283 4 L C -2.151 174.635 176.870 -0.141 0.000 1.194 4 L CA -0.459 54.276 54.840 -0.174 0.000 0.947 4 L CB -0.689 41.201 42.059 -0.282 0.000 1.255 4 L HN 0.537 nan 8.230 nan 0.000 0.481 5 P HA 0.258 nan 4.420 nan 0.000 0.276 5 P C -1.041 176.233 177.300 -0.043 0.000 1.235 5 P CA -0.183 62.885 63.100 -0.054 0.000 0.772 5 P CB 1.150 32.833 31.700 -0.029 0.000 0.871 6 V N 0.877 120.785 119.914 -0.011 0.000 3.040 6 V HA 0.297 4.423 4.120 0.009 0.000 0.312 6 V C 1.538 177.667 176.094 0.058 0.000 1.115 6 V CA -0.966 61.356 62.300 0.038 0.000 0.998 6 V CB 1.622 33.468 31.823 0.038 0.000 1.042 6 V HN 0.345 nan 8.190 nan 0.000 0.433 7 L N 0.259 121.525 121.223 0.073 0.000 2.043 7 L HA -0.036 4.309 4.340 0.009 0.000 0.212 7 L C 1.280 178.211 176.870 0.102 0.000 1.075 7 L CA 2.366 57.260 54.840 0.091 0.000 0.752 7 L CB -0.063 42.027 42.059 0.052 0.000 0.891 7 L HN 0.979 nan 8.230 nan 0.000 0.432 8 Q N -0.596 119.236 119.800 0.053 0.000 2.353 8 Q HA 0.325 4.671 4.340 0.009 0.000 0.275 8 Q C -1.252 174.737 176.000 -0.017 0.000 1.029 8 Q CA -0.745 55.095 55.803 0.062 0.000 0.848 8 Q CB 2.018 30.850 28.738 0.157 0.000 1.390 8 Q HN -0.042 nan 8.270 nan 0.000 0.401 9 K N 2.864 123.285 120.400 0.034 0.000 2.637 9 K HA 0.411 4.737 4.320 0.009 0.000 0.248 9 K C -1.781 174.859 176.600 0.067 0.000 0.971 9 K CA -0.184 56.117 56.287 0.023 0.000 0.858 9 K CB 1.703 34.220 32.500 0.028 0.000 1.170 9 K HN 0.716 nan 8.250 nan 0.000 0.443 10 E N 1.798 122.054 120.200 0.094 0.000 2.429 10 E HA 0.398 4.753 4.350 0.009 0.000 0.276 10 E C -1.394 175.194 176.600 -0.021 0.000 0.953 10 E CA -0.863 55.587 56.400 0.083 0.000 0.787 10 E CB 2.022 31.843 29.700 0.202 0.000 1.307 10 E HN 0.487 nan 8.360 nan 0.000 0.458 11 S N 1.205 116.848 115.700 -0.096 0.000 2.429 11 S HA 0.193 4.669 4.470 0.009 0.000 0.302 11 S C 0.639 175.031 174.600 -0.345 0.000 1.115 11 S CA -0.598 57.488 58.200 -0.190 0.000 1.095 11 S CB 1.342 64.463 63.200 -0.132 0.000 0.987 11 S HN 0.482 nan 8.310 nan 0.000 0.474 12 V N 0.249 119.834 119.914 -0.547 0.000 3.565 12 V HA 0.538 4.663 4.120 0.009 0.000 0.260 12 V C -0.464 174.972 176.094 -1.098 0.000 1.231 12 V CA 0.557 62.268 62.300 -0.981 0.000 1.100 12 V CB -0.510 30.416 31.823 -1.495 0.000 0.807 12 V HN 0.562 nan 8.190 nan 0.000 0.454 13 F N 0.195 119.916 119.950 -0.382 0.000 2.608 13 F HA 0.812 5.344 4.527 0.008 0.000 0.309 13 F C -0.275 175.366 175.800 -0.266 0.000 1.103 13 F CA -0.857 56.871 58.000 -0.453 0.000 0.954 13 F CB 2.154 40.817 39.000 -0.562 0.000 1.267 13 F HN -0.004 nan 8.300 nan 0.000 0.444 14 Q N 0.666 120.473 119.800 0.012 0.000 2.435 14 Q HA 0.467 4.812 4.340 0.009 0.000 0.282 14 Q C -1.054 175.086 176.000 0.233 0.000 1.020 14 Q CA -0.972 54.890 55.803 0.097 0.000 0.820 14 Q CB 2.977 31.734 28.738 0.033 0.000 1.436 14 Q HN 0.633 nan 8.270 nan 0.000 0.395 15 S N -0.296 115.524 115.700 0.200 0.000 2.580 15 S HA 0.641 5.116 4.470 0.009 0.000 0.266 15 S C 0.392 175.080 174.600 0.146 0.000 1.354 15 S CA 0.833 59.146 58.200 0.189 0.000 1.008 15 S CB 0.813 64.080 63.200 0.111 0.000 0.898 15 S HN 0.848 nan 8.310 nan 0.000 0.555 16 G N 0.517 109.387 108.800 0.116 0.000 1.969 16 G HA2 0.241 4.206 3.960 0.009 0.000 0.055 16 G HA3 0.241 4.206 3.960 0.009 0.000 0.055 16 G C 0.837 175.759 174.900 0.037 0.000 0.734 16 G CA 0.430 45.576 45.100 0.075 0.000 1.109 16 G HN 0.873 nan 8.290 nan 0.000 0.348 17 A N 0.416 123.269 122.820 0.055 0.000 1.852 17 A HA 0.197 4.522 4.320 0.009 0.000 0.217 17 A C 1.233 178.669 177.584 -0.246 0.000 1.215 17 A CA 2.733 54.712 52.037 -0.095 0.000 0.641 17 A CB -1.111 17.894 19.000 0.008 0.000 0.838 17 A HN 1.038 nan 8.150 nan 0.000 0.450 18 H N -3.071 115.954 119.070 -0.076 0.000 2.896 18 H HA 0.783 5.344 4.556 0.009 0.000 0.318 18 H C 0.029 175.156 175.328 -0.334 0.000 1.409 18 H CA -0.548 55.352 56.048 -0.248 0.000 1.328 18 H CB 0.914 30.427 29.762 -0.415 0.000 1.940 18 H HN 0.505 nan 8.280 nan 0.000 0.665 19 A N -0.122 122.518 122.820 -0.300 0.000 2.322 19 A HA 0.730 5.055 4.320 0.009 0.000 0.327 19 A C -1.634 175.597 177.584 -0.588 0.000 1.134 19 A CA -0.544 51.337 52.037 -0.260 0.000 0.831 19 A CB 0.614 19.538 19.000 -0.127 0.000 1.288 19 A HN 0.585 nan 8.150 nan 0.000 0.472 20 Y N -0.315 119.950 120.300 -0.058 0.000 2.433 20 Y HA 0.676 5.231 4.550 0.008 0.000 0.337 20 Y C 0.352 176.193 175.900 -0.098 0.000 1.026 20 Y CA -0.500 57.514 58.100 -0.143 0.000 1.037 20 Y CB 2.188 40.506 38.460 -0.237 0.000 1.245 20 Y HN 0.811 nan 8.280 nan 0.000 0.443 21 R N 1.678 122.187 120.500 0.016 0.000 2.781 21 R HA 0.598 4.943 4.340 0.009 0.000 0.268 21 R C -1.368 174.929 176.300 -0.004 0.000 1.047 21 R CA -1.232 54.868 56.100 0.000 0.000 0.925 21 R CB 1.857 32.093 30.300 -0.106 0.000 1.246 21 R HN 0.630 nan 8.270 nan 0.000 0.456 22 I N 0.169 120.746 120.570 0.010 0.000 7.356 22 I HA -0.145 4.030 4.170 0.009 0.000 0.126 22 I C -2.334 173.889 176.117 0.178 0.000 1.829 22 I CA -0.137 61.243 61.300 0.134 0.000 2.068 22 I CB -2.276 35.775 38.000 0.086 0.000 3.620 22 I HN 0.497 nan 8.210 nan 0.000 0.179 23 P HA 0.616 nan 4.420 nan 0.000 0.278 23 P C -0.482 176.994 177.300 0.294 0.000 1.258 23 P CA -0.241 63.004 63.100 0.242 0.000 0.811 23 P CB 2.329 34.174 31.700 0.242 0.000 1.063 24 A N 1.373 124.403 122.820 0.350 0.000 2.488 24 A HA 0.582 4.908 4.320 0.009 0.000 0.295 24 A C -1.729 176.147 177.584 0.485 0.000 1.045 24 A CA -0.507 51.772 52.037 0.404 0.000 0.703 24 A CB 0.961 20.188 19.000 0.378 0.000 1.271 24 A HN 0.472 nan 8.150 nan 0.000 0.400 25 L N 1.972 123.450 121.223 0.425 0.000 2.346 25 L HA 0.927 5.273 4.340 0.009 0.000 0.274 25 L C -1.289 175.820 176.870 0.398 0.000 1.007 25 L CA -0.771 54.297 54.840 0.380 0.000 0.818 25 L CB 1.749 43.990 42.059 0.305 0.000 1.284 25 L HN 0.765 nan 8.230 nan 0.000 0.424 26 L N 4.241 125.694 121.223 0.383 0.000 2.470 26 L HA 0.476 4.821 4.340 0.009 0.000 0.268 26 L C -1.928 175.129 176.870 0.311 0.000 0.964 26 L CA -0.294 54.779 54.840 0.388 0.000 0.839 26 L CB 1.685 44.054 42.059 0.518 0.000 1.276 26 L HN 0.568 nan 8.230 nan 0.000 0.403 27 Y N 4.996 125.368 120.300 0.120 0.000 2.360 27 Y HA 0.656 5.212 4.550 0.009 0.000 0.337 27 Y C -0.999 174.872 175.900 -0.048 0.000 1.039 27 Y CA -0.992 57.122 58.100 0.023 0.000 1.109 27 Y CB 1.438 39.909 38.460 0.018 0.000 1.201 27 Y HN 0.528 nan 8.280 nan 0.000 0.458 28 L N 9.726 130.563 121.223 -0.643 0.000 2.360 28 L HA 0.315 4.660 4.340 0.009 0.000 0.265 28 L C -1.643 174.688 176.870 -0.899 0.000 1.066 28 L CA -1.792 52.627 54.840 -0.703 0.000 0.929 28 L CB 0.731 42.479 42.059 -0.519 0.000 1.306 28 L HN 0.552 nan 8.230 nan 0.000 0.434 29 P HA -0.257 nan 4.420 nan 0.000 0.209 29 P C 1.412 178.516 177.300 -0.326 0.000 1.080 29 P CA 1.786 64.632 63.100 -0.423 0.000 0.971 29 P CB 0.100 31.755 31.700 -0.075 0.000 0.768 30 G N -1.011 107.651 108.800 -0.229 0.000 2.843 30 G HA2 -0.172 3.794 3.960 0.009 0.000 0.205 30 G HA3 -0.172 3.794 3.960 0.009 0.000 0.205 30 G C 1.245 175.997 174.900 -0.246 0.000 1.160 30 G CA 0.308 45.306 45.100 -0.170 0.000 0.819 30 G HN 0.370 nan 8.290 nan 0.000 0.516 31 Q N -1.139 118.444 119.800 -0.360 0.000 2.164 31 Q HA 0.116 4.461 4.340 0.009 0.000 0.226 31 Q C 1.088 176.908 176.000 -0.300 0.000 0.813 31 Q CA 0.003 55.582 55.803 -0.374 0.000 0.978 31 Q CB 0.533 28.966 28.738 -0.509 0.000 1.149 31 Q HN 0.660 nan 8.270 nan 0.000 0.489 32 Q N -0.283 119.344 119.800 -0.288 0.000 2.264 32 Q HA -0.180 4.166 4.340 0.009 0.000 0.207 32 Q C -0.213 175.738 176.000 -0.082 0.000 0.702 32 Q CA 1.054 56.799 55.803 -0.098 0.000 1.411 32 Q CB -1.397 27.316 28.738 -0.041 0.000 1.717 32 Q HN 0.141 nan 8.270 nan 0.000 0.683 33 S N -0.415 115.118 115.700 -0.277 0.000 2.693 33 S HA 0.739 5.214 4.470 0.009 0.000 0.276 33 S C -0.035 174.460 174.600 -0.175 0.000 1.192 33 S CA -0.570 57.496 58.200 -0.223 0.000 0.994 33 S CB 1.288 64.343 63.200 -0.242 0.000 1.012 33 S HN 0.267 nan 8.310 nan 0.000 0.550 34 L N 1.216 122.347 121.223 -0.153 0.000 2.371 34 L HA 0.613 4.958 4.340 0.009 0.000 0.262 34 L C -1.448 175.385 176.870 -0.062 0.000 1.006 34 L CA -0.624 54.187 54.840 -0.048 0.000 0.818 34 L CB 1.562 43.541 42.059 -0.134 0.000 1.354 34 L HN 0.406 nan 8.230 nan 0.000 0.415 35 L N 2.317 123.563 121.223 0.039 0.000 2.404 35 L HA 0.609 4.954 4.340 0.009 0.000 0.272 35 L C -0.467 176.324 176.870 -0.132 0.000 0.980 35 L CA -0.579 54.202 54.840 -0.099 0.000 0.836 35 L CB 1.891 43.849 42.059 -0.170 0.000 1.238 35 L HN 0.629 nan 8.230 nan 0.000 0.408 36 A N 4.084 126.861 122.820 -0.071 0.000 2.260 36 A HA 0.757 5.082 4.320 0.009 0.000 0.312 36 A C -0.901 176.656 177.584 -0.045 0.000 1.321 36 A CA -0.187 51.849 52.037 -0.002 0.000 0.928 36 A CB 0.028 18.931 19.000 -0.162 0.000 1.158 36 A HN 0.491 nan 8.150 nan 0.000 0.542 37 F N 1.489 121.593 119.950 0.257 0.000 2.483 37 F HA 0.798 5.330 4.527 0.009 0.000 0.329 37 F C 0.675 176.516 175.800 0.068 0.000 1.064 37 F CA 0.223 58.316 58.000 0.155 0.000 0.986 37 F CB 2.124 41.183 39.000 0.099 0.000 1.218 37 F HN 0.791 nan 8.300 nan 0.000 0.484 38 A N 0.569 123.450 122.820 0.102 0.000 2.544 38 A HA 0.502 4.828 4.320 0.009 0.000 0.291 38 A C -1.597 175.923 177.584 -0.108 0.000 1.055 38 A CA -0.929 51.046 52.037 -0.103 0.000 0.651 38 A CB 0.956 19.638 19.000 -0.530 0.000 1.296 38 A HN 0.670 nan 8.150 nan 0.000 0.431 39 E N 0.999 121.149 120.200 -0.084 0.000 2.167 39 E HA 0.265 4.621 4.350 0.009 0.000 0.284 39 E C -0.608 175.911 176.600 -0.135 0.000 1.016 39 E CA -0.267 56.077 56.400 -0.094 0.000 0.817 39 E CB 1.263 30.916 29.700 -0.079 0.000 1.080 39 E HN 0.483 nan 8.360 nan 0.000 0.397 40 Q N 4.220 123.908 119.800 -0.187 0.000 2.421 40 Q HA 0.184 4.529 4.340 0.009 0.000 0.242 40 Q C -0.907 174.885 176.000 -0.347 0.000 1.024 40 Q CA -0.562 54.997 55.803 -0.406 0.000 0.891 40 Q CB 0.405 28.928 28.738 -0.359 0.000 1.222 40 Q HN 0.295 nan 8.270 nan 0.000 0.483 41 R N 1.813 122.096 120.500 -0.361 0.000 2.254 41 R HA 0.439 4.785 4.340 0.009 0.000 0.318 41 R C -0.035 176.181 176.300 -0.141 0.000 1.031 41 R CA 0.012 55.989 56.100 -0.206 0.000 0.905 41 R CB 1.406 31.600 30.300 -0.177 0.000 1.050 41 R HN 0.677 nan 8.270 nan 0.000 0.456 50 E N 1.291 121.447 120.200 -0.072 0.000 2.694 50 E HA 0.444 4.799 4.350 0.009 0.000 0.224 50 E C -0.015 176.546 176.600 -0.066 0.000 1.068 50 E CA 0.094 56.459 56.400 -0.060 0.000 1.043 50 E CB 0.254 29.916 29.700 -0.064 0.000 2.367 50 E HN 0.604 nan 8.360 nan 0.000 0.565 51 L N 1.156 122.319 121.223 -0.100 0.000 2.301 51 L HA 0.498 4.843 4.340 0.009 0.000 0.264 51 L C -0.657 176.126 176.870 -0.145 0.000 1.016 51 L CA -0.796 53.972 54.840 -0.119 0.000 0.821 51 L CB 2.030 44.024 42.059 -0.108 0.000 1.346 51 L HN 0.106 nan 8.230 nan 0.000 0.429 52 I N 2.368 122.830 120.570 -0.180 0.000 2.359 52 I HA 0.325 4.501 4.170 0.009 0.000 0.294 52 I C -0.090 175.961 176.117 -0.111 0.000 0.987 52 I CA -0.648 60.553 61.300 -0.165 0.000 1.225 52 I CB 1.703 39.546 38.000 -0.262 0.000 1.366 52 I HN 0.266 nan 8.210 nan 0.000 0.466 53 V N 4.969 124.847 119.914 -0.059 0.000 3.096 53 V HA 0.785 4.910 4.120 0.009 0.000 0.319 53 V C -0.901 175.250 176.094 0.095 0.000 1.103 53 V CA -0.785 61.514 62.300 -0.001 0.000 1.016 53 V CB 2.159 33.977 31.823 -0.007 0.000 1.090 53 V HN 0.607 nan 8.190 nan 0.000 0.449 54 L N 1.384 122.690 121.223 0.137 0.000 2.513 54 L HA 0.821 5.166 4.340 0.009 0.000 0.261 54 L C -0.887 176.044 176.870 0.100 0.000 0.945 54 L CA -0.634 54.260 54.840 0.090 0.000 0.848 54 L CB 2.090 44.177 42.059 0.046 0.000 1.334 54 L HN 0.983 nan 8.230 nan 0.000 0.407 55 R N 2.927 123.453 120.500 0.045 0.000 2.476 55 R HA 0.593 4.938 4.340 0.009 0.000 0.305 55 R C -1.006 175.371 176.300 0.128 0.000 0.965 55 R CA -0.530 55.593 56.100 0.038 0.000 0.867 55 R CB 1.319 31.499 30.300 -0.199 0.000 1.176 55 R HN 0.774 nan 8.270 nan 0.000 0.447 56 R N 2.063 122.619 120.500 0.093 0.000 2.357 56 R HA 0.514 4.859 4.340 0.009 0.000 0.296 56 R C -0.734 175.517 176.300 -0.082 0.000 1.052 56 R CA -0.159 55.947 56.100 0.010 0.000 0.988 56 R CB 1.250 31.538 30.300 -0.021 0.000 1.025 56 R HN 0.789 nan 8.270 nan 0.000 0.469 57 G N 2.562 111.116 108.800 -0.409 0.000 2.626 57 G HA2 0.143 4.108 3.960 0.009 0.000 0.304 57 G HA3 0.143 4.108 3.960 0.009 0.000 0.304 57 G C -1.556 172.968 174.900 -0.627 0.000 1.385 57 G CA -0.452 44.060 45.100 -0.980 0.000 0.957 57 G HN 0.604 nan 8.290 nan 0.000 0.504 58 D N 1.377 121.501 120.400 -0.461 0.000 2.317 58 D HA 0.266 4.912 4.640 0.009 0.000 0.234 58 D C -0.851 175.323 176.300 -0.210 0.000 1.112 58 D CA -0.508 53.330 54.000 -0.269 0.000 0.840 58 D CB 0.812 41.491 40.800 -0.201 0.000 1.078 58 D HN 0.254 nan 8.370 nan 0.000 0.486 59 Y N 3.179 123.344 120.300 -0.224 0.000 2.336 59 Y HA 0.373 4.928 4.550 0.009 0.000 0.335 59 Y C -0.877 174.979 175.900 -0.074 0.000 1.046 59 Y CA -0.965 57.055 58.100 -0.133 0.000 1.198 59 Y CB 0.895 39.329 38.460 -0.044 0.000 1.182 59 Y HN 0.317 nan 8.280 nan 0.000 0.502 60 D N 4.442 124.425 120.400 -0.695 0.000 2.308 60 D HA 0.518 5.163 4.640 0.009 0.000 0.242 60 D C 0.324 176.084 176.300 -0.900 0.000 1.059 60 D CA -0.025 53.579 54.000 -0.660 0.000 0.830 60 D CB 1.813 42.438 40.800 -0.292 0.000 1.161 60 D HN 0.702 nan 8.370 nan 0.000 0.494 61 A N 4.724 127.077 122.820 -0.778 0.000 1.855 61 A HA 0.060 4.386 4.320 0.009 0.000 0.215 61 A C -0.555 177.018 177.584 -0.018 0.000 1.191 61 A CA 0.942 52.752 52.037 -0.378 0.000 0.613 61 A CB -1.372 17.526 19.000 -0.170 0.000 0.829 61 A HN 0.623 nan 8.150 nan 0.000 0.442 62 P HA -0.173 nan 4.420 nan 0.000 0.216 62 P C 1.402 178.716 177.300 0.024 0.000 1.157 62 P CA 2.329 65.442 63.100 0.022 0.000 0.880 62 P CB -0.258 31.416 31.700 -0.043 0.000 0.791 63 T N -5.833 108.712 114.554 -0.014 0.000 3.144 63 T HA 0.049 4.405 4.350 0.009 0.000 0.249 63 T C 0.426 175.172 174.700 0.077 0.000 1.089 63 T CA -0.229 61.844 62.100 -0.046 0.000 0.989 63 T CB -1.441 67.401 68.868 -0.044 0.000 0.992 63 T HN 0.335 nan 8.240 nan 0.000 0.540 64 H N 0.387 119.469 119.070 0.020 0.000 2.731 64 H HA -0.166 4.395 4.556 0.009 0.000 0.305 64 H C 0.106 175.545 175.328 0.185 0.000 1.132 64 H CA 0.599 56.721 56.048 0.124 0.000 1.148 64 H CB -1.220 28.593 29.762 0.085 0.000 1.379 64 H HN 0.611 nan 8.280 nan 0.000 0.398 65 Q N 0.391 120.357 119.800 0.277 0.000 2.391 65 Q HA 0.473 4.818 4.340 0.009 0.000 0.279 65 Q C -1.203 174.933 176.000 0.227 0.000 1.028 65 Q CA -0.736 55.228 55.803 0.267 0.000 0.836 65 Q CB 2.463 31.304 28.738 0.172 0.000 1.414 65 Q HN 0.100 nan 8.270 nan 0.000 0.397 66 V N 2.887 122.956 119.914 0.259 0.000 2.607 66 V HA 0.298 4.423 4.120 0.009 0.000 0.289 66 V C -0.356 175.615 176.094 -0.205 0.000 1.053 66 V CA -0.518 61.766 62.300 -0.026 0.000 0.996 66 V CB 1.537 33.190 31.823 -0.284 0.000 0.995 66 V HN 0.682 nan 8.190 nan 0.000 0.476 67 Q N 2.766 122.358 119.800 -0.346 0.000 2.394 67 Q HA 0.300 4.645 4.340 0.009 0.000 0.259 67 Q C -1.242 174.536 176.000 -0.370 0.000 1.021 67 Q CA -0.132 55.526 55.803 -0.241 0.000 0.805 67 Q CB 1.576 30.231 28.738 -0.139 0.000 1.226 67 Q HN 0.726 nan 8.270 nan 0.000 0.476 68 W N 2.491 123.733 121.300 -0.097 0.000 2.322 68 W HA 0.258 4.924 4.660 0.010 0.000 0.307 68 W C 0.947 177.397 176.519 -0.116 0.000 1.220 68 W CA -0.357 56.902 57.345 -0.143 0.000 1.210 68 W CB 0.751 30.091 29.460 -0.201 0.000 1.223 68 W HN 0.426 nan 8.180 nan 0.000 0.511 69 Q N 1.869 121.733 119.800 0.106 0.000 2.335 69 Q HA 0.552 4.897 4.340 0.009 0.000 0.180 69 Q C 0.506 176.537 176.000 0.051 0.000 1.101 69 Q CA -0.736 55.096 55.803 0.049 0.000 1.165 69 Q CB 0.169 28.918 28.738 0.018 0.000 1.220 69 Q HN 0.621 nan 8.270 nan 0.000 0.626 70 A N 0.411 123.250 122.820 0.032 0.000 2.327 70 A HA 0.057 4.382 4.320 0.009 0.000 0.255 70 A C -0.235 177.367 177.584 0.029 0.000 1.099 70 A CA -0.117 51.935 52.037 0.025 0.000 0.801 70 A CB 0.255 19.273 19.000 0.029 0.000 1.062 70 A HN 0.611 nan 8.150 nan 0.000 0.496 71 Q N -0.269 119.549 119.800 0.030 0.000 2.259 71 Q HA 0.459 4.805 4.340 0.009 0.000 0.246 71 Q C -0.414 175.634 176.000 0.080 0.000 0.920 71 Q CA -0.069 55.774 55.803 0.067 0.000 0.895 71 Q CB 0.715 29.509 28.738 0.092 0.000 1.220 71 Q HN 0.775 nan 8.270 nan 0.000 0.439 72 E N 1.311 121.569 120.200 0.098 0.000 2.445 72 E HA 0.540 4.895 4.350 0.009 0.000 0.273 72 E C -1.821 174.820 176.600 0.069 0.000 0.961 72 E CA -0.915 55.535 56.400 0.084 0.000 0.807 72 E CB 2.347 32.107 29.700 0.100 0.000 1.362 72 E HN 0.421 nan 8.360 nan 0.000 0.453 73 V N 2.214 122.157 119.914 0.048 0.000 2.407 73 V HA 0.183 4.308 4.120 0.009 0.000 0.291 73 V C -0.420 175.664 176.094 -0.016 0.000 1.018 73 V CA -0.748 61.554 62.300 0.004 0.000 0.842 73 V CB 1.629 33.445 31.823 -0.013 0.000 0.996 73 V HN 0.506 nan 8.190 nan 0.000 0.426 74 V N 5.962 125.822 119.914 -0.091 0.000 2.304 74 V HA 0.025 4.151 4.120 0.009 0.000 0.239 74 V C 1.695 177.678 176.094 -0.184 0.000 1.201 74 V CA 0.899 63.067 62.300 -0.220 0.000 1.254 74 V CB -0.229 31.314 31.823 -0.465 0.000 1.335 74 V HN 1.072 nan 8.190 nan 0.000 0.491 75 A N 4.255 127.037 122.820 -0.063 0.000 1.917 75 A HA -0.214 4.112 4.320 0.009 0.000 0.219 75 A C 2.168 179.725 177.584 -0.045 0.000 1.182 75 A CA 1.610 53.628 52.037 -0.033 0.000 0.633 75 A CB -0.235 18.779 19.000 0.024 0.000 0.819 75 A HN 0.718 nan 8.150 nan 0.000 0.448 76 Q N -0.123 119.660 119.800 -0.029 0.000 2.119 76 Q HA -0.009 4.336 4.340 0.009 0.000 0.201 76 Q C 1.502 177.469 176.000 -0.056 0.000 0.972 76 Q CA 1.071 56.877 55.803 0.005 0.000 0.847 76 Q CB -0.974 27.822 28.738 0.097 0.000 0.903 76 Q HN 0.612 nan 8.270 nan 0.000 0.433 77 A N 2.772 125.420 122.820 -0.286 0.000 3.051 77 A HA 0.228 4.553 4.320 0.009 0.000 0.275 77 A C 0.104 177.316 177.584 -0.620 0.000 1.900 77 A CA -0.111 51.504 52.037 -0.704 0.000 1.496 77 A CB -1.100 17.211 19.000 -1.148 0.000 1.013 77 A HN 0.380 nan 8.150 nan 0.000 0.611 78 R N -0.171 120.334 120.500 0.009 0.000 2.825 78 R HA 0.587 4.933 4.340 0.009 0.000 0.274 78 R C -2.038 174.372 176.300 0.185 0.000 1.026 78 R CA -1.014 55.174 56.100 0.146 0.000 0.867 78 R CB 0.571 30.873 30.300 0.002 0.000 1.268 78 R HN 0.160 nan 8.270 nan 0.000 0.491 79 L N 0.830 122.149 121.223 0.160 0.000 2.341 79 L HA 0.488 4.834 4.340 0.009 0.000 0.267 79 L C -0.432 176.506 176.870 0.113 0.000 1.009 79 L CA -1.410 53.465 54.840 0.058 0.000 0.819 79 L CB 1.995 43.966 42.059 -0.146 0.000 1.323 79 L HN 0.595 nan 8.230 nan 0.000 0.425 80 D N 1.363 121.818 120.400 0.091 0.000 2.472 80 D HA 0.094 4.739 4.640 0.009 0.000 0.237 80 D C 1.098 177.544 176.300 0.243 0.000 1.141 80 D CA 1.198 55.272 54.000 0.123 0.000 0.875 80 D CB 1.093 41.943 40.800 0.084 0.000 1.192 80 D HN 0.874 nan 8.370 nan 0.000 0.450 81 G N 1.771 110.665 108.800 0.157 0.000 2.233 81 G HA2 -0.272 3.693 3.960 0.009 0.000 0.270 81 G HA3 -0.272 3.693 3.960 0.009 0.000 0.270 81 G C -0.099 174.821 174.900 0.033 0.000 1.011 81 G CA 0.647 45.809 45.100 0.102 0.000 0.762 81 G HN 0.664 nan 8.290 nan 0.000 0.511 82 H N -0.744 118.346 119.070 0.032 0.000 2.667 82 H HA 0.575 5.136 4.556 0.009 0.000 0.353 82 H C 0.597 175.949 175.328 0.040 0.000 1.072 82 H CA -0.862 55.209 56.048 0.040 0.000 1.214 82 H CB 0.985 30.780 29.762 0.056 0.000 1.600 82 H HN 0.416 nan 8.280 nan 0.000 0.527 83 R N 1.762 122.316 120.500 0.091 0.000 2.531 83 R HA 0.628 4.973 4.340 0.009 0.000 0.273 83 R C -0.442 175.924 176.300 0.110 0.000 1.070 83 R CA -0.671 55.465 56.100 0.060 0.000 1.112 83 R CB 0.928 31.233 30.300 0.009 0.000 1.049 83 R HN 0.404 nan 8.270 nan 0.000 0.508 84 S N 1.287 117.033 115.700 0.075 0.000 2.704 84 S HA 0.789 5.264 4.470 0.009 0.000 0.305 84 S C -0.099 174.540 174.600 0.066 0.000 1.107 84 S CA -0.905 57.370 58.200 0.125 0.000 0.993 84 S CB 1.449 64.650 63.200 0.002 0.000 1.110 84 S HN 0.695 nan 8.310 nan 0.000 0.534 85 M N -0.249 119.416 119.600 0.107 0.000 3.122 85 M HA 0.420 4.905 4.480 0.009 0.000 0.267 85 M C -1.465 174.896 176.300 0.102 0.000 0.971 85 M CA -0.723 54.615 55.300 0.063 0.000 0.788 85 M CB 0.710 33.334 32.600 0.039 0.000 1.611 85 M HN 0.667 nan 8.290 nan 0.000 0.560 86 N N 0.434 119.189 118.700 0.093 0.000 2.727 86 N HA -0.090 4.655 4.740 0.009 0.000 0.251 86 N C -2.567 173.016 175.510 0.121 0.000 1.040 86 N CA 0.247 53.370 53.050 0.122 0.000 0.712 86 N CB -0.974 37.580 38.487 0.111 0.000 0.912 86 N HN 0.533 nan 8.380 nan 0.000 0.545 87 P HA 0.053 nan 4.420 nan 0.000 0.267 87 P C -0.322 177.005 177.300 0.045 0.000 1.209 87 P CA 0.196 63.301 63.100 0.008 0.000 0.763 87 P CB 0.578 32.225 31.700 -0.089 0.000 0.816 88 C N 6.924 126.268 119.300 0.073 0.000 2.362 88 C HA 0.370 4.836 4.460 0.009 0.000 0.309 88 C C -1.835 173.256 174.990 0.168 0.000 1.110 88 C CA -1.764 57.350 59.018 0.161 0.000 1.485 88 C CB 0.906 28.784 27.740 0.229 0.000 1.949 88 C HN 0.500 nan 8.230 nan 0.000 0.419 89 P HA 0.568 nan 4.420 nan 0.000 0.276 89 P C -1.047 176.479 177.300 0.377 0.000 1.244 89 P CA -0.224 62.972 63.100 0.159 0.000 0.801 89 P CB 1.820 33.663 31.700 0.238 0.000 1.006 90 L N 2.557 124.044 121.223 0.439 0.000 2.611 90 L HA 0.464 4.810 4.340 0.009 0.000 0.260 90 L C -2.147 175.051 176.870 0.547 0.000 0.924 90 L CA -0.970 54.165 54.840 0.491 0.000 0.901 90 L CB 1.465 43.836 42.059 0.520 0.000 1.369 90 L HN 0.338 nan 8.230 nan 0.000 0.415 91 Y N 3.702 124.226 120.300 0.372 0.000 2.352 91 Y HA 0.594 5.150 4.550 0.009 0.000 0.339 91 Y C -0.720 175.367 175.900 0.312 0.000 0.992 91 Y CA -0.534 57.764 58.100 0.330 0.000 1.100 91 Y CB 1.382 39.999 38.460 0.262 0.000 1.192 91 Y HN 0.738 nan 8.280 nan 0.000 0.458 92 D N 5.182 125.318 120.400 -0.440 0.000 2.441 92 D HA 0.282 4.928 4.640 0.009 0.000 0.221 92 D C 0.744 176.523 176.300 -0.868 0.000 1.156 92 D CA 0.428 54.198 54.000 -0.383 0.000 0.896 92 D CB 1.393 42.208 40.800 0.026 0.000 1.028 92 D HN 0.877 nan 8.370 nan 0.000 0.509 93 A N 3.914 126.337 122.820 -0.663 0.000 1.940 93 A HA -0.266 4.060 4.320 0.009 0.000 0.219 93 A C 1.940 179.457 177.584 -0.110 0.000 1.176 93 A CA 1.573 53.440 52.037 -0.283 0.000 0.631 93 A CB -0.331 18.714 19.000 0.075 0.000 0.814 93 A HN 0.552 nan 8.150 nan 0.000 0.446 94 Q N 0.155 119.907 119.800 -0.080 0.000 2.002 94 Q HA -0.165 4.180 4.340 0.009 0.000 0.204 94 Q C 2.109 178.037 176.000 -0.119 0.000 0.988 94 Q CA 3.188 58.959 55.803 -0.053 0.000 0.843 94 Q CB -0.732 28.010 28.738 0.007 0.000 0.908 94 Q HN 0.703 nan 8.270 nan 0.000 0.420 95 T N -4.533 109.905 114.554 -0.194 0.000 3.044 95 T HA 0.319 4.674 4.350 0.009 0.000 0.250 95 T C 1.231 175.878 174.700 -0.088 0.000 1.081 95 T CA 0.502 62.502 62.100 -0.166 0.000 1.040 95 T CB 0.045 68.782 68.868 -0.219 0.000 0.962 95 T HN 0.573 nan 8.240 nan 0.000 0.506 96 G N 1.349 110.084 108.800 -0.108 0.000 2.198 96 G HA2 -0.235 3.731 3.960 0.009 0.000 0.260 96 G HA3 -0.235 3.731 3.960 0.009 0.000 0.260 96 G C 0.095 175.066 174.900 0.118 0.000 1.025 96 G CA 0.417 45.577 45.100 0.099 0.000 0.769 96 G HN 0.717 nan 8.290 nan 0.000 0.507 97 T N -0.184 114.355 114.554 -0.024 0.000 2.934 97 T HA 0.665 5.020 4.350 0.009 0.000 0.283 97 T C -0.063 174.672 174.700 0.059 0.000 1.005 97 T CA -0.347 61.723 62.100 -0.050 0.000 1.041 97 T CB 1.974 70.758 68.868 -0.140 0.000 1.042 97 T HN 0.220 nan 8.240 nan 0.000 0.505 98 L N 1.985 123.178 121.223 -0.050 0.000 2.334 98 L HA 0.629 4.974 4.340 0.009 0.000 0.276 98 L C -1.302 175.560 176.870 -0.014 0.000 1.014 98 L CA -0.363 54.559 54.840 0.136 0.000 0.815 98 L CB 1.042 43.179 42.059 0.130 0.000 1.268 98 L HN 0.568 nan 8.230 nan 0.000 0.428 99 F N 4.361 124.434 119.950 0.205 0.000 2.518 99 F HA 0.546 5.078 4.527 0.009 0.000 0.323 99 F C -0.613 175.097 175.800 -0.150 0.000 1.129 99 F CA -0.632 57.338 58.000 -0.049 0.000 0.920 99 F CB 1.845 40.688 39.000 -0.262 0.000 1.160 99 F HN 0.146 nan 8.300 nan 0.000 0.440 100 L N 5.397 126.573 121.223 -0.078 0.000 2.318 100 L HA 0.611 4.957 4.340 0.009 0.000 0.277 100 L C -1.568 175.196 176.870 -0.177 0.000 1.008 100 L CA -0.328 54.369 54.840 -0.239 0.000 0.846 100 L CB 0.041 41.772 42.059 -0.547 0.000 1.220 100 L HN 0.327 nan 8.230 nan 0.000 0.423 101 F N 5.666 125.683 119.950 0.113 0.000 2.399 101 F HA 0.726 5.258 4.527 0.009 0.000 0.328 101 F C 0.194 176.105 175.800 0.184 0.000 1.084 101 F CA -0.185 57.864 58.000 0.081 0.000 1.053 101 F CB 1.202 40.160 39.000 -0.070 0.000 1.209 101 F HN 0.499 nan 8.300 nan 0.000 0.502 102 F N -0.091 119.906 119.950 0.079 0.000 2.985 102 F HA 0.763 5.295 4.527 0.009 0.000 0.322 102 F C -2.061 173.730 175.800 -0.015 0.000 1.187 102 F CA -1.436 56.564 58.000 0.000 0.000 0.910 102 F CB 1.077 40.042 39.000 -0.057 0.000 1.411 102 F HN 0.055 nan 8.300 nan 0.000 0.492 103 I N 1.785 122.406 120.570 0.084 0.000 2.569 103 I HA 0.677 4.852 4.170 0.009 0.000 0.296 103 I C -0.702 175.455 176.117 0.066 0.000 1.028 103 I CA -1.105 60.154 61.300 -0.068 0.000 1.082 103 I CB 1.463 39.389 38.000 -0.124 0.000 1.264 103 I HN 0.921 nan 8.210 nan 0.000 0.429 104 A N 7.561 130.391 122.820 0.017 0.000 2.332 104 A HA 0.805 5.131 4.320 0.009 0.000 0.300 104 A C -0.763 176.968 177.584 0.245 0.000 1.153 104 A CA -0.395 51.741 52.037 0.165 0.000 0.764 104 A CB 0.746 19.822 19.000 0.127 0.000 1.174 104 A HN 0.588 nan 8.150 nan 0.000 0.467 105 I N 3.665 124.342 120.570 0.178 0.000 2.441 105 I HA 0.372 4.548 4.170 0.009 0.000 0.295 105 I C -2.207 173.852 176.117 -0.096 0.000 0.994 105 I CA -2.376 58.974 61.300 0.083 0.000 1.144 105 I CB 2.532 40.541 38.000 0.015 0.000 1.314 105 I HN 0.411 nan 8.210 nan 0.000 0.445 106 P HA 0.056 nan 4.420 nan 0.000 0.272 106 P C 0.039 177.190 177.300 -0.248 0.000 1.248 106 P CA -0.186 62.581 63.100 -0.557 0.000 0.799 106 P CB 0.399 31.879 31.700 -0.367 0.000 0.997 119 A N 1.866 124.698 122.820 0.021 0.000 2.290 119 A HA 0.483 4.808 4.320 0.009 0.000 0.310 119 A C -0.611 176.989 177.584 0.026 0.000 1.202 119 A CA -0.505 51.546 52.037 0.023 0.000 0.837 119 A CB 0.702 19.723 19.000 0.035 0.000 1.139 119 A HN 0.309 nan 8.150 nan 0.000 0.509 120 N N 1.490 120.178 118.700 -0.019 0.000 2.447 120 N HA 0.138 4.884 4.740 0.009 0.000 0.263 120 N C 0.436 176.009 175.510 0.106 0.000 1.226 120 N CA 0.789 53.807 53.050 -0.054 0.000 0.906 120 N CB 1.074 39.288 38.487 -0.455 0.000 1.060 120 N HN 0.864 nan 8.380 nan 0.000 0.468 121 V N 0.165 120.195 119.914 0.193 0.000 3.261 121 V HA 0.296 4.421 4.120 0.009 0.000 0.330 121 V C 0.299 176.574 176.094 0.302 0.000 1.461 121 V CA -0.486 61.975 62.300 0.268 0.000 1.127 121 V CB -0.148 31.771 31.823 0.159 0.000 1.044 121 V HN 0.390 nan 8.190 nan 0.000 0.499 122 T N 3.203 117.967 114.554 0.350 0.000 2.910 122 T HA 0.572 4.928 4.350 0.009 0.000 0.293 122 T C -0.132 174.833 174.700 0.441 0.000 1.015 122 T CA -0.121 62.135 62.100 0.260 0.000 1.094 122 T CB 1.033 69.914 68.868 0.021 0.000 0.968 122 T HN 0.379 nan 8.240 nan 0.000 0.521 123 R N 1.504 122.134 120.500 0.217 0.000 2.670 123 R HA 0.511 4.857 4.340 0.009 0.000 0.289 123 R C -1.195 175.162 176.300 0.095 0.000 0.965 123 R CA -1.014 55.201 56.100 0.192 0.000 0.899 123 R CB 2.034 32.346 30.300 0.021 0.000 1.173 123 R HN 0.382 nan 8.270 nan 0.000 0.456 124 L N 2.167 123.460 121.223 0.117 0.000 2.295 124 L HA 0.513 4.858 4.340 0.009 0.000 0.285 124 L C -1.106 175.599 176.870 -0.275 0.000 1.035 124 L CA -0.239 54.568 54.840 -0.055 0.000 0.806 124 L CB 1.114 43.137 42.059 -0.059 0.000 1.214 124 L HN 0.649 nan 8.230 nan 0.000 0.426 125 C N 3.629 122.633 119.300 -0.493 0.000 2.898 125 C HA 0.838 5.303 4.460 0.009 0.000 0.304 125 C C -0.778 173.928 174.990 -0.473 0.000 1.237 125 C CA -0.749 57.905 59.018 -0.606 0.000 1.529 125 C CB 1.985 29.083 27.740 -1.069 0.000 2.021 125 C HN 0.878 nan 8.230 nan 0.000 0.474 126 Q N 0.495 120.196 119.800 -0.164 0.000 2.345 126 Q HA 0.834 5.179 4.340 0.009 0.000 0.275 126 Q C -1.353 174.723 176.000 0.126 0.000 1.063 126 Q CA -0.671 55.139 55.803 0.011 0.000 0.819 126 Q CB 1.780 30.547 28.738 0.048 0.000 1.356 126 Q HN 0.814 nan 8.270 nan 0.000 0.418 127 V N -0.955 119.056 119.914 0.161 0.000 2.638 127 V HA 0.899 5.025 4.120 0.009 0.000 0.306 127 V C -0.271 175.975 176.094 0.254 0.000 1.052 127 V CA -0.000 62.419 62.300 0.199 0.000 0.885 127 V CB 1.268 33.202 31.823 0.184 0.000 0.999 127 V HN 1.014 nan 8.190 nan 0.000 0.424 128 T N 0.870 115.535 114.554 0.184 0.000 2.940 128 T HA 0.804 5.160 4.350 0.009 0.000 0.288 128 T C -0.202 174.454 174.700 -0.073 0.000 1.033 128 T CA -0.341 61.756 62.100 -0.006 0.000 1.033 128 T CB 1.826 70.439 68.868 -0.425 0.000 1.079 128 T HN 1.349 nan 8.240 nan 0.000 0.496 129 S N -0.297 115.147 115.700 -0.426 0.000 2.536 129 S HA 0.603 5.078 4.470 0.009 0.000 0.287 129 S C 0.462 174.787 174.600 -0.459 0.000 1.101 129 S CA -0.318 57.453 58.200 -0.717 0.000 0.950 129 S CB 1.498 63.754 63.200 -1.573 0.000 1.056 129 S HN 1.033 nan 8.310 nan 0.000 0.481 130 T N -0.225 114.093 114.554 -0.394 0.000 3.043 130 T HA 0.225 4.581 4.350 0.009 0.000 0.272 130 T C -0.202 174.257 174.700 -0.402 0.000 0.990 130 T CA -0.135 61.774 62.100 -0.319 0.000 0.897 130 T CB -0.275 68.453 68.868 -0.233 0.000 1.111 130 T HN 0.613 nan 8.240 nan 0.000 0.529 131 D N 0.778 120.920 120.400 -0.431 0.000 2.892 131 D HA 0.106 4.751 4.640 0.009 0.000 0.291 131 D C -0.061 176.019 176.300 -0.367 0.000 1.341 131 D CA -0.845 52.896 54.000 -0.431 0.000 0.844 131 D CB -0.859 39.787 40.800 -0.257 0.000 1.093 131 D HN 0.322 nan 8.370 nan 0.000 0.480 132 H N 0.174 119.139 119.070 -0.173 0.000 2.756 132 H HA -0.102 4.459 4.556 0.009 0.000 0.315 132 H C 1.429 176.658 175.328 -0.165 0.000 1.210 132 H CA 0.660 56.625 56.048 -0.139 0.000 1.150 132 H CB -1.833 27.858 29.762 -0.117 0.000 1.463 132 H HN 0.687 nan 8.280 nan 0.000 0.427 133 G N -0.052 108.565 108.800 -0.305 0.000 2.179 133 G HA2 -0.415 3.551 3.960 0.009 0.000 0.257 133 G HA3 -0.415 3.551 3.960 0.009 0.000 0.257 133 G C 1.231 176.014 174.900 -0.196 0.000 1.010 133 G CA 0.788 45.645 45.100 -0.405 0.000 0.736 133 G HN 0.604 nan 8.290 nan 0.000 0.513 134 R N -0.368 119.988 120.500 -0.240 0.000 2.173 134 R HA 0.230 4.575 4.340 0.009 0.000 0.208 134 R C 1.438 177.676 176.300 -0.102 0.000 1.035 134 R CA 1.498 57.544 56.100 -0.091 0.000 1.004 134 R CB 0.224 30.483 30.300 -0.069 0.000 0.917 134 R HN 0.686 nan 8.270 nan 0.000 0.462 135 T N -3.293 111.066 114.554 -0.324 0.000 2.868 135 T HA 0.484 4.839 4.350 0.009 0.000 0.306 135 T C -1.499 172.881 174.700 -0.532 0.000 1.224 135 T CA -1.001 60.978 62.100 -0.202 0.000 1.012 135 T CB 1.517 70.322 68.868 -0.105 0.000 1.221 135 T HN 0.103 nan 8.240 nan 0.000 0.499 136 W N 0.570 121.868 121.300 -0.004 0.000 2.929 136 W HA 0.716 5.382 4.660 0.009 0.000 0.345 136 W C 0.782 177.290 176.519 -0.019 0.000 1.151 136 W CA -0.575 56.761 57.345 -0.015 0.000 1.111 136 W CB 1.587 31.045 29.460 -0.004 0.000 1.449 136 W HN 1.029 nan 8.180 nan 0.000 0.572 137 S N -0.231 115.603 115.700 0.224 0.000 2.481 137 S HA 0.621 5.096 4.470 0.009 0.000 0.267 137 S C -0.058 174.622 174.600 0.134 0.000 1.174 137 S CA -0.751 57.521 58.200 0.120 0.000 1.027 137 S CB 0.018 63.260 63.200 0.070 0.000 1.117 137 S HN 0.295 nan 8.310 nan 0.000 0.495 138 S N 3.010 118.767 115.700 0.094 0.000 2.578 138 S HA 0.513 4.988 4.470 0.009 0.000 0.283 138 S C -2.521 172.139 174.600 0.100 0.000 1.195 138 S CA -1.078 57.173 58.200 0.086 0.000 1.050 138 S CB 0.729 63.964 63.200 0.059 0.000 1.012 138 S HN 0.649 nan 8.310 nan 0.000 0.511 139 P HA 0.196 nan 4.420 nan 0.000 0.271 139 P C -1.000 176.334 177.300 0.056 0.000 1.216 139 P CA -0.278 62.894 63.100 0.120 0.000 0.771 139 P CB 0.545 32.348 31.700 0.171 0.000 0.864 140 R N 1.900 122.426 120.500 0.043 0.000 2.294 140 R HA 0.270 4.615 4.340 0.009 0.000 0.319 140 R C -0.085 176.190 176.300 -0.043 0.000 0.984 140 R CA -0.591 55.525 56.100 0.026 0.000 0.861 140 R CB 0.789 31.141 30.300 0.086 0.000 1.104 140 R HN 0.419 nan 8.270 nan 0.000 0.451 141 D N 4.343 124.706 120.400 -0.062 0.000 2.380 141 D HA 0.078 4.724 4.640 0.009 0.000 0.230 141 D C 0.619 176.859 176.300 -0.101 0.000 1.154 141 D CA -0.167 53.766 54.000 -0.113 0.000 0.859 141 D CB 0.924 41.658 40.800 -0.110 0.000 1.045 141 D HN 0.479 nan 8.370 nan 0.000 0.495 142 L N 2.581 123.718 121.223 -0.144 0.000 2.591 142 L HA 0.026 4.371 4.340 0.009 0.000 0.228 142 L C 2.098 178.854 176.870 -0.191 0.000 1.133 142 L CA -0.040 54.705 54.840 -0.157 0.000 0.880 142 L CB -0.315 41.562 42.059 -0.303 0.000 1.033 142 L HN 0.283 nan 8.230 nan 0.000 0.450 143 T N 0.094 114.543 114.554 -0.175 0.000 2.505 143 T HA -0.268 4.087 4.350 0.009 0.000 0.259 143 T C 1.452 176.006 174.700 -0.244 0.000 1.158 143 T CA 2.131 64.119 62.100 -0.186 0.000 1.190 143 T CB -0.237 68.535 68.868 -0.160 0.000 0.864 143 T HN 0.320 nan 8.240 nan 0.000 0.413 144 D N 0.868 121.121 120.400 -0.245 0.000 2.149 144 D HA -0.013 4.632 4.640 0.009 0.000 0.198 144 D C 2.240 178.453 176.300 -0.145 0.000 0.990 144 D CA 1.295 55.155 54.000 -0.233 0.000 0.839 144 D CB -0.409 40.275 40.800 -0.194 0.000 0.948 144 D HN 0.443 nan 8.370 nan 0.000 0.460 145 A N 0.306 123.070 122.820 -0.093 0.000 1.970 145 A HA 0.188 4.513 4.320 0.009 0.000 0.216 145 A C 2.187 179.766 177.584 -0.007 0.000 1.170 145 A CA 1.494 53.509 52.037 -0.036 0.000 0.645 145 A CB -0.224 18.779 19.000 0.005 0.000 0.816 145 A HN 0.211 nan 8.150 nan 0.000 0.447 146 A N -0.360 122.441 122.820 -0.033 0.000 1.935 146 A HA 0.180 4.505 4.320 0.009 0.000 0.214 146 A C 1.997 179.638 177.584 0.095 0.000 1.178 146 A CA 1.280 53.333 52.037 0.027 0.000 0.640 146 A CB -0.302 18.575 19.000 -0.206 0.000 0.825 146 A HN 0.449 nan 8.150 nan 0.000 0.447 147 I N -1.918 118.631 120.570 -0.036 0.000 2.729 147 I HA 0.267 4.443 4.170 0.009 0.000 0.256 147 I C 1.627 177.638 176.117 -0.175 0.000 1.115 147 I CA 0.704 61.937 61.300 -0.111 0.000 1.446 147 I CB -0.598 37.229 38.000 -0.289 0.000 1.176 147 I HN 0.488 nan 8.210 nan 0.000 0.446 148 G N 1.687 110.387 108.800 -0.167 0.000 2.598 148 G HA2 -0.241 3.725 3.960 0.009 0.000 0.244 148 G HA3 -0.241 3.725 3.960 0.009 0.000 0.244 148 G C -1.859 172.948 174.900 -0.155 0.000 1.302 148 G CA -0.100 44.917 45.100 -0.139 0.000 0.903 148 G HN 0.106 nan 8.290 nan 0.000 0.575 149 P HA -0.104 nan 4.420 nan 0.000 0.218 149 P C 2.192 179.397 177.300 -0.158 0.000 1.150 149 P CA 3.223 66.263 63.100 -0.100 0.000 0.841 149 P CB -0.251 31.408 31.700 -0.068 0.000 0.784 150 A N -1.942 120.731 122.820 -0.246 0.000 2.076 150 A HA -0.244 4.081 4.320 0.009 0.000 0.220 150 A C 2.094 179.182 177.584 -0.828 0.000 1.160 150 A CA 1.235 53.023 52.037 -0.415 0.000 0.653 150 A CB -1.748 17.022 19.000 -0.384 0.000 0.801 150 A HN 0.158 nan 8.150 nan 0.000 0.455 151 Y N 1.683 121.492 120.300 -0.819 0.000 2.014 151 Y HA -0.398 4.158 4.550 0.009 0.000 0.272 151 Y C 2.598 178.231 175.900 -0.444 0.000 1.164 151 Y CA 2.812 60.452 58.100 -0.767 0.000 1.114 151 Y CB -0.473 37.737 38.460 -0.418 0.000 0.961 151 Y HN 0.510 nan 8.280 nan 0.000 0.489 152 R N 0.332 120.738 120.500 -0.156 0.000 2.170 152 R HA -0.192 4.154 4.340 0.009 0.000 0.242 152 R C 1.464 177.692 176.300 -0.119 0.000 1.145 152 R CA 2.039 58.072 56.100 -0.112 0.000 0.984 152 R CB -0.914 29.378 30.300 -0.013 0.000 0.869 152 R HN 0.470 nan 8.270 nan 0.000 0.455 153 E N -0.294 119.807 120.200 -0.165 0.000 2.511 153 E HA -0.027 4.329 4.350 0.009 0.000 0.196 153 E C -0.492 176.279 176.600 0.286 0.000 1.066 153 E CA 0.067 56.475 56.400 0.013 0.000 0.871 153 E CB 0.091 29.812 29.700 0.035 0.000 0.863 153 E HN 0.311 nan 8.360 nan 0.000 0.520 154 W N -0.555 120.694 121.300 -0.084 0.000 2.902 154 W HA 0.225 4.890 4.660 0.010 0.000 0.346 154 W C 1.194 177.672 176.519 -0.068 0.000 1.139 154 W CA -1.355 55.962 57.345 -0.048 0.000 1.139 154 W CB 0.510 29.955 29.460 -0.024 0.000 1.439 154 W HN -0.177 nan 8.180 nan 0.000 0.558 155 S N -0.924 114.943 115.700 0.279 0.000 2.506 155 S HA 0.251 4.727 4.470 0.009 0.000 0.230 155 S C 0.492 175.207 174.600 0.192 0.000 1.066 155 S CA 1.009 59.299 58.200 0.150 0.000 0.940 155 S CB 0.588 63.845 63.200 0.094 0.000 0.818 155 S HN 0.551 nan 8.310 nan 0.000 0.518 156 T N 0.062 114.817 114.554 0.336 0.000 2.733 156 T HA 0.584 4.940 4.350 0.009 0.000 0.312 156 T C -1.973 173.043 174.700 0.526 0.000 1.590 156 T CA -0.775 61.559 62.100 0.389 0.000 1.005 156 T CB 0.961 69.941 68.868 0.188 0.000 1.528 156 T HN 0.595 nan 8.240 nan 0.000 0.496 157 F N 0.006 120.066 119.950 0.183 0.000 2.923 157 F HA 0.988 5.521 4.527 0.009 0.000 0.323 157 F C -0.942 174.735 175.800 -0.205 0.000 1.189 157 F CA -0.782 57.194 58.000 -0.040 0.000 0.930 157 F CB 0.956 40.059 39.000 0.172 0.000 1.414 157 F HN 0.968 nan 8.300 nan 0.000 0.496 158 A N 0.221 122.694 122.820 -0.578 0.000 2.567 158 A HA 0.669 4.995 4.320 0.009 0.000 0.291 158 A C -1.651 175.748 177.584 -0.309 0.000 1.048 158 A CA -0.275 51.443 52.037 -0.532 0.000 0.661 158 A CB 0.932 19.654 19.000 -0.465 0.000 1.288 158 A HN 1.994 nan 8.150 nan 0.000 0.424 159 V N -0.678 119.168 119.914 -0.113 0.000 2.769 159 V HA 0.931 5.056 4.120 0.009 0.000 0.312 159 V C 1.115 177.221 176.094 0.020 0.000 1.058 159 V CA 0.371 62.645 62.300 -0.042 0.000 0.952 159 V CB 0.524 32.336 31.823 -0.018 0.000 1.019 159 V HN 2.955 nan 8.190 nan 0.000 0.445 160 G N 3.097 111.906 108.800 0.016 0.000 2.672 160 G HA2 -0.229 3.736 3.960 0.009 0.000 0.324 160 G HA3 -0.229 3.736 3.960 0.009 0.000 0.324 160 G C -1.826 173.145 174.900 0.119 0.000 1.286 160 G CA 0.428 45.564 45.100 0.060 0.000 1.004 160 G HN 1.047 nan 8.290 nan 0.000 0.548 161 P HA 0.500 nan 4.420 nan 0.000 0.274 161 P C 0.519 177.913 177.300 0.156 0.000 1.237 161 P CA 1.537 64.736 63.100 0.166 0.000 0.793 161 P CB 1.101 32.947 31.700 0.244 0.000 0.977 162 G N 0.330 109.244 108.800 0.190 0.000 2.331 162 G HA2 0.010 3.975 3.960 0.009 0.000 0.402 162 G HA3 0.010 3.975 3.960 0.009 0.000 0.402 162 G C -0.804 174.253 174.900 0.261 0.000 1.275 162 G CA -0.675 44.577 45.100 0.253 0.000 1.003 162 G HN 1.003 nan 8.290 nan 0.000 0.500 163 H N -0.647 118.556 119.070 0.222 0.000 2.615 163 H HA 0.681 5.242 4.556 0.009 0.000 0.363 163 H C 0.545 176.005 175.328 0.220 0.000 1.148 163 H CA 0.424 56.621 56.048 0.248 0.000 1.401 163 H CB 0.372 30.299 29.762 0.274 0.000 1.461 163 H HN 0.728 nan 8.280 nan 0.000 0.588 164 C N 2.065 121.443 119.300 0.129 0.000 2.589 164 C HA 0.621 5.087 4.460 0.009 0.000 0.409 164 C C 0.412 175.480 174.990 0.131 0.000 1.851 164 C CA -0.675 58.379 59.018 0.060 0.000 1.823 164 C CB 0.896 28.737 27.740 0.168 0.000 1.985 164 C HN 0.801 nan 8.230 nan 0.000 0.472 165 L N 0.765 122.072 121.223 0.140 0.000 2.388 165 L HA 0.566 4.912 4.340 0.009 0.000 0.264 165 L C -0.819 176.153 176.870 0.170 0.000 0.998 165 L CA -0.037 54.910 54.840 0.177 0.000 0.817 165 L CB 1.727 43.871 42.059 0.141 0.000 1.338 165 L HN 0.813 nan 8.230 nan 0.000 0.414 166 Q N 3.285 123.191 119.800 0.176 0.000 2.340 166 Q HA 0.629 4.974 4.340 0.009 0.000 0.268 166 Q C -1.688 174.383 176.000 0.118 0.000 1.031 166 Q CA -0.688 55.197 55.803 0.137 0.000 0.804 166 Q CB 1.662 30.488 28.738 0.147 0.000 1.286 166 Q HN 0.783 nan 8.270 nan 0.000 0.448 167 L N 2.691 123.965 121.223 0.085 0.000 2.454 167 L HA 0.346 4.691 4.340 0.009 0.000 0.256 167 L C 0.851 177.761 176.870 0.066 0.000 1.136 167 L CA -0.319 54.566 54.840 0.074 0.000 0.804 167 L CB 0.640 42.733 42.059 0.057 0.000 1.181 167 L HN 0.816 nan 8.230 nan 0.000 0.469 168 N N -0.502 118.233 118.700 0.058 0.000 2.314 168 N HA -0.046 4.699 4.740 0.009 0.000 0.200 168 N C -0.355 175.174 175.510 0.032 0.000 1.135 168 N CA -0.353 52.728 53.050 0.051 0.000 0.835 168 N CB 0.318 38.836 38.487 0.051 0.000 0.989 168 N HN 0.646 nan 8.380 nan 0.000 0.478 169 D N -0.048 120.365 120.400 0.022 0.000 2.393 169 D HA -0.070 4.575 4.640 0.009 0.000 0.246 169 D C 1.271 177.571 176.300 0.000 0.000 1.275 169 D CA -0.296 53.706 54.000 0.002 0.000 0.979 169 D CB 0.723 41.515 40.800 -0.013 0.000 1.101 169 D HN -0.134 nan 8.370 nan 0.000 0.505 170 R N 0.315 120.806 120.500 -0.015 0.000 2.115 170 R HA -0.159 4.186 4.340 0.009 0.000 0.239 170 R C 1.930 178.225 176.300 -0.007 0.000 1.133 170 R CA 2.537 58.630 56.100 -0.012 0.000 0.935 170 R CB -1.122 29.161 30.300 -0.029 0.000 0.853 170 R HN 0.588 nan 8.270 nan 0.000 0.433 171 A N 0.346 123.147 122.820 -0.031 0.000 2.252 171 A HA 0.109 4.434 4.320 0.009 0.000 0.207 171 A C -0.224 177.312 177.584 -0.080 0.000 1.194 171 A CA 0.316 52.322 52.037 -0.051 0.000 0.809 171 A CB -0.429 18.526 19.000 -0.074 0.000 0.814 171 A HN 0.471 nan 8.150 nan 0.000 0.482 172 R N 0.360 120.850 120.500 -0.016 0.000 3.158 172 R HA -0.127 4.218 4.340 0.009 0.000 0.244 172 R C -0.250 176.013 176.300 -0.061 0.000 0.900 172 R CA 0.489 56.596 56.100 0.011 0.000 0.618 172 R CB -2.392 27.967 30.300 0.099 0.000 1.061 172 R HN 0.491 nan 8.270 nan 0.000 0.471 173 S N 0.494 116.169 115.700 -0.041 0.000 2.572 173 S HA 0.205 4.680 4.470 0.009 0.000 0.267 173 S C 0.416 174.983 174.600 -0.055 0.000 1.361 173 S CA -0.264 57.902 58.200 -0.058 0.000 1.009 173 S CB 0.557 63.808 63.200 0.086 0.000 0.888 173 S HN 0.210 nan 8.310 nan 0.000 0.553 174 L N 2.187 123.335 121.223 -0.125 0.000 2.313 174 L HA 0.495 4.840 4.340 0.009 0.000 0.283 174 L C -0.689 176.214 176.870 0.055 0.000 1.013 174 L CA -0.190 54.635 54.840 -0.025 0.000 0.816 174 L CB 1.511 43.525 42.059 -0.076 0.000 1.236 174 L HN 0.375 nan 8.230 nan 0.000 0.419 175 V N 4.459 124.441 119.914 0.112 0.000 2.378 175 V HA 0.504 4.629 4.120 0.009 0.000 0.288 175 V C -0.260 175.879 176.094 0.075 0.000 1.016 175 V CA -0.767 61.602 62.300 0.115 0.000 0.840 175 V CB 1.857 33.740 31.823 0.100 0.000 0.994 175 V HN 0.392 nan 8.190 nan 0.000 0.431 176 V N 7.998 127.930 119.914 0.031 0.000 2.347 176 V HA 0.407 4.533 4.120 0.009 0.000 0.280 176 V C -2.048 173.965 176.094 -0.134 0.000 1.021 176 V CA -1.785 60.434 62.300 -0.135 0.000 0.847 176 V CB 2.050 33.586 31.823 -0.478 0.000 0.990 176 V HN 0.709 nan 8.190 nan 0.000 0.444 177 P HA 0.555 nan 4.420 nan 0.000 0.280 177 P C -0.666 176.462 177.300 -0.286 0.000 1.244 177 P CA 0.042 63.016 63.100 -0.209 0.000 0.784 177 P CB 1.940 33.563 31.700 -0.129 0.000 0.913 178 A N 3.044 125.545 122.820 -0.532 0.000 2.536 178 A HA 0.795 5.120 4.320 0.009 0.000 0.293 178 A C -1.917 175.319 177.584 -0.579 0.000 1.119 178 A CA -0.611 51.066 52.037 -0.599 0.000 0.654 178 A CB 1.151 19.692 19.000 -0.765 0.000 1.291 178 A HN 0.623 nan 8.150 nan 0.000 0.439 179 Y N -2.601 117.557 120.300 -0.237 0.000 2.571 179 Y HA 0.866 5.421 4.550 0.009 0.000 0.341 179 Y C -0.466 175.543 175.900 0.182 0.000 1.076 179 Y CA -0.875 57.247 58.100 0.037 0.000 1.029 179 Y CB 1.147 39.517 38.460 -0.150 0.000 1.308 179 Y HN 1.487 nan 8.280 nan 0.000 0.461 180 A N 1.702 124.562 122.820 0.066 0.000 2.374 180 A HA 0.683 5.008 4.320 0.009 0.000 0.317 180 A C -2.270 175.039 177.584 -0.458 0.000 1.094 180 A CA -0.832 50.925 52.037 -0.466 0.000 0.765 180 A CB 0.836 18.846 19.000 -1.650 0.000 1.268 180 A HN 0.757 nan 8.150 nan 0.000 0.438 181 Y N 2.729 122.908 120.300 -0.202 0.000 2.751 181 Y HA 0.218 4.773 4.550 0.009 0.000 0.333 181 Y C 0.869 176.675 175.900 -0.158 0.000 1.122 181 Y CA -0.116 57.923 58.100 -0.101 0.000 1.367 181 Y CB 0.313 38.800 38.460 0.044 0.000 1.242 181 Y HN 0.537 nan 8.280 nan 0.000 0.505 182 R N 2.915 123.302 120.500 -0.188 0.000 2.537 182 R HA 0.104 4.449 4.340 0.009 0.000 0.280 182 R C -0.196 176.107 176.300 0.005 0.000 1.058 182 R CA -0.085 55.938 56.100 -0.129 0.000 1.057 182 R CB 0.551 30.671 30.300 -0.300 0.000 0.973 182 R HN 0.543 nan 8.270 nan 0.000 0.438 183 K N 4.237 124.671 120.400 0.056 0.000 2.403 183 K HA 0.161 4.487 4.320 0.009 0.000 0.235 183 K C 0.830 177.406 176.600 -0.040 0.000 1.142 183 K CA -0.125 56.185 56.287 0.038 0.000 1.114 183 K CB 0.359 32.900 32.500 0.068 0.000 1.777 183 K HN 0.369 nan 8.250 nan 0.000 0.424 184 L N 0.558 121.709 121.223 -0.119 0.000 2.492 184 L HA 0.023 4.368 4.340 0.009 0.000 0.223 184 L C 0.873 177.403 176.870 -0.567 0.000 1.132 184 L CA 0.679 55.319 54.840 -0.335 0.000 0.850 184 L CB -0.302 41.489 42.059 -0.447 0.000 0.966 184 L HN 0.467 nan 8.230 nan 0.000 0.454 188 Q N 0.822 120.668 119.800 0.077 0.000 2.943 188 Q HA 0.592 4.937 4.340 0.009 0.000 0.328 188 Q C -0.859 175.183 176.000 0.069 0.000 0.934 188 Q CA -1.163 54.679 55.803 0.064 0.000 0.782 188 Q CB 1.161 29.942 28.738 0.071 0.000 1.470 188 Q HN 0.318 nan 8.270 nan 0.000 0.503 189 R N -0.392 120.147 120.500 0.064 0.000 2.896 189 R HA 0.413 4.759 4.340 0.009 0.000 0.283 189 R C -2.255 174.097 176.300 0.087 0.000 1.201 189 R CA -1.200 54.938 56.100 0.063 0.000 1.178 189 R CB -0.921 29.416 30.300 0.062 0.000 1.152 189 R HN 0.340 nan 8.270 nan 0.000 0.590 190 P HA 0.205 nan 4.420 nan 0.000 0.284 190 P C -0.951 176.464 177.300 0.192 0.000 1.253 190 P CA -0.233 62.947 63.100 0.134 0.000 0.800 190 P CB 0.703 32.496 31.700 0.155 0.000 0.961 191 I N 5.453 126.077 120.570 0.090 0.000 2.377 191 I HA 0.415 4.590 4.170 0.009 0.000 0.293 191 I C -2.211 173.803 176.117 -0.172 0.000 0.987 191 I CA -2.436 58.860 61.300 -0.006 0.000 1.185 191 I CB 1.526 39.491 38.000 -0.058 0.000 1.341 191 I HN 0.209 nan 8.210 nan 0.000 0.455 192 P HA 0.455 nan 4.420 nan 0.000 0.296 192 P C -1.155 175.859 177.300 -0.476 0.000 1.301 192 P CA -0.635 62.104 63.100 -0.603 0.000 0.862 192 P CB 1.873 32.931 31.700 -1.071 0.000 1.046 193 S N 0.610 116.027 115.700 -0.472 0.000 2.541 193 S HA 0.684 5.160 4.470 0.009 0.000 0.280 193 S C -0.456 174.140 174.600 -0.006 0.000 1.112 193 S CA -0.503 57.495 58.200 -0.337 0.000 0.925 193 S CB 1.701 64.546 63.200 -0.591 0.000 1.067 193 S HN 0.642 nan 8.310 nan 0.000 0.479 194 A N 2.033 124.887 122.820 0.057 0.000 2.286 194 A HA 0.964 5.289 4.320 0.009 0.000 0.286 194 A C -0.480 177.278 177.584 0.289 0.000 1.097 194 A CA -0.370 51.739 52.037 0.120 0.000 0.821 194 A CB -0.006 18.932 19.000 -0.102 0.000 1.076 194 A HN 1.089 nan 8.150 nan 0.000 0.490 195 F N -1.959 117.928 119.950 -0.104 0.000 2.926 195 F HA 0.624 5.156 4.527 0.009 0.000 0.321 195 F C -1.264 174.407 175.800 -0.215 0.000 1.168 195 F CA -1.405 56.488 58.000 -0.178 0.000 0.890 195 F CB 0.469 39.289 39.000 -0.300 0.000 1.357 195 F HN 0.545 nan 8.300 nan 0.000 0.468 196 C N 1.238 120.445 119.300 -0.155 0.000 2.563 196 C HA 0.680 5.145 4.460 0.009 0.000 0.314 196 C C -1.064 173.861 174.990 -0.108 0.000 1.199 196 C CA -0.580 58.314 59.018 -0.206 0.000 1.564 196 C CB 1.122 28.906 27.740 0.073 0.000 2.173 196 C HN 0.587 nan 8.230 nan 0.000 0.485 197 F N 3.983 123.911 119.950 -0.038 0.000 2.390 197 F HA 0.507 5.039 4.527 0.009 0.000 0.361 197 F C 0.135 176.067 175.800 0.220 0.000 1.124 197 F CA -0.392 57.667 58.000 0.098 0.000 1.149 197 F CB 0.541 39.475 39.000 -0.110 0.000 1.160 197 F HN 0.152 nan 8.300 nan 0.000 0.501 198 L N 2.579 124.006 121.223 0.340 0.000 2.325 198 L HA 0.539 4.884 4.340 0.009 0.000 0.278 198 L C 0.041 176.731 176.870 -0.300 0.000 1.023 198 L CA -0.519 54.351 54.840 0.050 0.000 0.811 198 L CB 1.464 43.489 42.059 -0.057 0.000 1.249 198 L HN 0.497 nan 8.230 nan 0.000 0.431 199 S N 1.004 116.263 115.700 -0.736 0.000 2.547 199 S HA 0.537 5.013 4.470 0.009 0.000 0.281 199 S C -0.118 173.941 174.600 -0.902 0.000 1.118 199 S CA -0.472 57.059 58.200 -1.115 0.000 0.947 199 S CB 0.776 62.818 63.200 -1.931 0.000 1.053 199 S HN 0.666 nan 8.310 nan 0.000 0.482 200 H N 2.772 121.617 119.070 -0.375 0.000 2.784 200 H HA 0.262 4.823 4.556 0.009 0.000 0.273 200 H C -0.572 174.549 175.328 -0.345 0.000 1.112 200 H CA -0.111 55.756 56.048 -0.301 0.000 1.162 200 H CB 0.338 29.982 29.762 -0.196 0.000 1.586 200 H HN 0.684 nan 8.280 nan 0.000 0.548 201 D N -0.035 120.160 120.400 -0.342 0.000 2.938 201 D HA 0.009 4.655 4.640 0.009 0.000 0.369 201 D C -0.340 175.841 176.300 -0.199 0.000 1.301 201 D CA -0.693 53.157 54.000 -0.248 0.000 0.805 201 D CB -0.719 40.003 40.800 -0.130 0.000 1.161 201 D HN 0.090 nan 8.370 nan 0.000 0.474 202 H N 1.037 120.021 119.070 -0.143 0.000 2.415 202 H HA -0.139 4.423 4.556 0.009 0.000 0.323 202 H C 1.389 176.694 175.328 -0.037 0.000 1.035 202 H CA 1.186 57.193 56.048 -0.068 0.000 1.098 202 H CB -1.629 28.169 29.762 0.060 0.000 1.575 202 H HN 0.780 nan 8.280 nan 0.000 0.387 203 G N 0.129 108.752 108.800 -0.295 0.000 2.246 203 G HA2 -0.376 3.589 3.960 0.009 0.000 0.273 203 G HA3 -0.376 3.589 3.960 0.009 0.000 0.273 203 G C 1.028 175.994 174.900 0.110 0.000 1.055 203 G CA 1.014 46.044 45.100 -0.116 0.000 0.851 203 G HN 0.622 nan 8.290 nan 0.000 0.500 204 R N 0.043 120.463 120.500 -0.133 0.000 2.102 204 R HA 0.278 4.624 4.340 0.009 0.000 0.208 204 R C 1.723 177.981 176.300 -0.070 0.000 1.131 204 R CA 1.971 58.067 56.100 -0.006 0.000 1.054 204 R CB -0.172 30.121 30.300 -0.012 0.000 0.954 204 R HN 0.713 nan 8.270 nan 0.000 0.465 205 T N -2.613 111.776 114.554 -0.275 0.000 2.912 205 T HA 0.628 4.983 4.350 0.009 0.000 0.288 205 T C -0.993 173.392 174.700 -0.525 0.000 1.030 205 T CA -0.708 61.263 62.100 -0.216 0.000 1.020 205 T CB 1.487 70.271 68.868 -0.141 0.000 1.056 205 T HN 0.201 nan 8.240 nan 0.000 0.480 206 W N 0.347 121.608 121.300 -0.066 0.000 2.883 206 W HA 0.722 5.388 4.660 0.009 0.000 0.335 206 W C -0.266 176.236 176.519 -0.028 0.000 1.083 206 W CA -0.839 56.459 57.345 -0.078 0.000 1.233 206 W CB 2.314 31.709 29.460 -0.109 0.000 1.412 206 W HN 1.091 nan 8.180 nan 0.000 0.490 207 A N 2.345 125.302 122.820 0.229 0.000 2.387 207 A HA 0.917 5.242 4.320 0.009 0.000 0.303 207 A C -1.253 176.505 177.584 0.290 0.000 1.145 207 A CA -1.139 50.999 52.037 0.169 0.000 0.801 207 A CB 1.816 20.845 19.000 0.047 0.000 1.342 207 A HN 0.682 nan 8.150 nan 0.000 0.440 208 R N 1.023 121.618 120.500 0.159 0.000 2.310 208 R HA 0.469 4.814 4.340 0.009 0.000 0.316 208 R C 0.436 176.662 176.300 -0.124 0.000 1.004 208 R CA 0.011 56.158 56.100 0.079 0.000 0.900 208 R CB 0.595 30.901 30.300 0.011 0.000 1.152 208 R HN 1.038 nan 8.270 nan 0.000 0.513 209 G N 2.055 110.809 108.800 -0.078 0.000 2.744 209 G HA2 -0.029 3.937 3.960 0.009 0.000 0.257 209 G HA3 -0.029 3.937 3.960 0.009 0.000 0.257 209 G C -0.464 174.237 174.900 -0.333 0.000 1.244 209 G CA -0.335 44.636 45.100 -0.215 0.000 0.916 209 G HN 0.728 nan 8.290 nan 0.000 0.564 210 H N -1.560 117.496 119.070 -0.022 0.000 2.544 210 H HA 0.412 4.974 4.556 0.009 0.000 0.365 210 H C -0.179 175.124 175.328 -0.041 0.000 1.268 210 H CA -0.423 55.551 56.048 -0.124 0.000 1.400 210 H CB 0.716 30.479 29.762 0.002 0.000 1.538 210 H HN 0.278 nan 8.280 nan 0.000 0.597 211 F N 0.115 120.189 119.950 0.206 0.000 2.399 211 F HA 0.222 4.754 4.527 0.009 0.000 0.313 211 F C 0.956 176.817 175.800 0.100 0.000 1.202 211 F CA -0.499 57.562 58.000 0.101 0.000 1.192 211 F CB 0.326 39.323 39.000 -0.004 0.000 1.256 211 F HN 0.333 nan 8.300 nan 0.000 0.558 212 V N -0.727 119.325 119.914 0.229 0.000 3.770 212 V HA 0.896 5.021 4.120 0.009 0.000 0.288 212 V C 0.243 176.367 176.094 0.049 0.000 1.291 212 V CA -0.995 61.361 62.300 0.094 0.000 0.948 212 V CB 0.390 32.165 31.823 -0.080 0.000 1.269 212 V HN 0.936 nan 8.190 nan 0.000 0.469 213 A N -0.268 122.550 122.820 -0.002 0.000 2.492 213 A HA 0.275 4.600 4.320 0.009 0.000 0.236 213 A C 0.438 177.971 177.584 -0.085 0.000 1.078 213 A CA 0.065 52.083 52.037 -0.031 0.000 0.773 213 A CB -0.532 18.445 19.000 -0.039 0.000 1.023 213 A HN 0.873 nan 8.150 nan 0.000 0.504 214 Q N -0.381 119.361 119.800 -0.098 0.000 2.584 214 Q HA 0.089 4.435 4.340 0.009 0.000 0.218 214 Q C -0.394 175.500 176.000 -0.176 0.000 1.079 214 Q CA 0.212 55.924 55.803 -0.153 0.000 1.008 214 Q CB 0.221 28.888 28.738 -0.117 0.000 1.267 214 Q HN 0.772 nan 8.270 nan 0.000 0.586 215 D N 0.894 121.156 120.400 -0.230 0.000 2.689 215 D HA -0.139 4.507 4.640 0.009 0.000 0.237 215 D C -0.777 175.325 176.300 -0.331 0.000 1.148 215 D CA 1.300 55.118 54.000 -0.303 0.000 0.656 215 D CB -1.028 39.633 40.800 -0.231 0.000 1.050 215 D HN 0.615 nan 8.370 nan 0.000 0.426 216 T N -2.237 112.124 114.554 -0.322 0.000 2.885 216 T HA 0.772 5.127 4.350 0.009 0.000 0.285 216 T C 0.938 175.403 174.700 -0.390 0.000 1.019 216 T CA -0.923 61.001 62.100 -0.293 0.000 1.010 216 T CB 2.790 71.532 68.868 -0.211 0.000 1.022 216 T HN 0.077 nan 8.240 nan 0.000 0.466 217 L N -0.066 120.907 121.223 -0.417 0.000 2.801 217 L HA 0.531 4.877 4.340 0.009 0.000 0.221 217 L C 0.341 176.885 176.870 -0.544 0.000 1.895 217 L CA -1.393 53.029 54.840 -0.697 0.000 2.760 217 L CB -0.084 41.585 42.059 -0.651 0.000 2.629 217 L HN 0.600 nan 8.230 nan 0.000 0.670 218 E N 0.771 120.677 120.200 -0.491 0.000 2.465 218 E HA 0.155 4.510 4.350 0.009 0.000 0.260 218 E C -0.736 175.808 176.600 -0.094 0.000 0.980 218 E CA 0.033 56.361 56.400 -0.122 0.000 0.927 218 E CB 0.415 30.061 29.700 -0.089 0.000 0.934 218 E HN 0.489 nan 8.360 nan 0.000 0.459 219 C N 1.172 120.451 119.300 -0.034 0.000 3.332 219 C HA 0.648 5.114 4.460 0.009 0.000 0.329 219 C C -1.145 173.819 174.990 -0.043 0.000 1.434 219 C CA -0.800 58.182 59.018 -0.059 0.000 1.314 219 C CB 1.356 29.032 27.740 -0.108 0.000 1.664 219 C HN 0.802 nan 8.230 nan 0.000 0.457 220 Q N 0.086 119.867 119.800 -0.032 0.000 2.511 220 Q HA 0.775 5.120 4.340 0.009 0.000 0.289 220 Q C -1.105 174.896 176.000 0.002 0.000 1.021 220 Q CA -0.744 55.035 55.803 -0.039 0.000 0.785 220 Q CB 2.622 31.349 28.738 -0.019 0.000 1.472 220 Q HN 1.189 nan 8.270 nan 0.000 0.411 221 V N -2.765 117.156 119.914 0.012 0.000 3.102 221 V HA 1.065 5.191 4.120 0.009 0.000 0.312 221 V C -1.277 174.898 176.094 0.134 0.000 1.135 221 V CA -0.741 61.613 62.300 0.090 0.000 1.022 221 V CB 1.684 33.573 31.823 0.110 0.000 1.056 221 V HN 0.922 nan 8.190 nan 0.000 0.436 222 A N 1.016 123.936 122.820 0.166 0.000 2.594 222 A HA 0.781 5.106 4.320 0.009 0.000 0.295 222 A C -0.942 176.731 177.584 0.149 0.000 1.071 222 A CA -0.586 51.562 52.037 0.186 0.000 0.685 222 A CB 1.830 20.964 19.000 0.222 0.000 1.285 222 A HN 1.052 nan 8.150 nan 0.000 0.405 223 E N 0.569 120.850 120.200 0.136 0.000 2.231 223 E HA 0.605 4.960 4.350 0.009 0.000 0.277 223 E C -1.354 175.293 176.600 0.078 0.000 0.999 223 E CA -0.447 56.013 56.400 0.099 0.000 0.827 223 E CB 1.465 31.220 29.700 0.093 0.000 1.101 223 E HN 0.426 nan 8.360 nan 0.000 0.393 224 V N 4.873 124.819 119.914 0.053 0.000 2.604 224 V HA 0.177 4.303 4.120 0.009 0.000 0.305 224 V C -0.413 175.693 176.094 0.021 0.000 1.043 224 V CA -0.515 61.804 62.300 0.031 0.000 0.888 224 V CB 1.384 33.218 31.823 0.018 0.000 0.995 224 V HN 1.039 nan 8.190 nan 0.000 0.429 230 R N 2.416 122.912 120.500 -0.006 0.000 2.294 230 R HA 0.557 4.902 4.340 0.009 0.000 0.319 230 R C -0.384 175.911 176.300 -0.008 0.000 0.984 230 R CA -0.028 56.072 56.100 -0.001 0.000 0.861 230 R CB 0.898 31.199 30.300 0.002 0.000 1.104 230 R HN 0.142 nan 8.270 nan 0.000 0.451 231 V N 1.241 121.156 119.914 0.001 0.000 3.046 231 V HA 0.676 4.801 4.120 0.009 0.000 0.316 231 V C -0.901 175.206 176.094 0.021 0.000 1.104 231 V CA -0.814 61.483 62.300 -0.004 0.000 1.006 231 V CB 2.359 34.183 31.823 0.002 0.000 1.058 231 V HN 0.346 nan 8.190 nan 0.000 0.440 232 V N 1.848 121.773 119.914 0.019 0.000 2.326 232 V HA 0.450 4.576 4.120 0.009 0.000 0.281 232 V C 0.329 176.539 176.094 0.192 0.000 1.015 232 V CA 0.040 62.396 62.300 0.093 0.000 0.823 232 V CB 1.064 32.932 31.823 0.074 0.000 1.009 232 V HN 1.118 nan 8.190 nan 0.000 0.436 233 T N 6.447 121.107 114.554 0.177 0.000 2.780 233 T HA 0.587 4.942 4.350 0.009 0.000 0.294 233 T C -0.680 174.141 174.700 0.201 0.000 0.949 233 T CA -0.139 62.076 62.100 0.191 0.000 1.074 233 T CB 0.427 69.378 68.868 0.139 0.000 0.910 233 T HN 0.553 nan 8.240 nan 0.000 0.501 234 L N 6.369 127.698 121.223 0.176 0.000 2.325 234 L HA 0.593 4.938 4.340 0.009 0.000 0.281 234 L C -0.604 176.248 176.870 -0.029 0.000 1.004 234 L CA -0.774 54.081 54.840 0.025 0.000 0.823 234 L CB 1.218 43.144 42.059 -0.221 0.000 1.236 234 L HN 0.545 nan 8.230 nan 0.000 0.415 235 N N 4.543 123.231 118.700 -0.020 0.000 2.446 235 N HA 0.642 5.388 4.740 0.009 0.000 0.265 235 N C -1.311 174.149 175.510 -0.083 0.000 0.975 235 N CA -0.137 52.877 53.050 -0.060 0.000 0.928 235 N CB 1.997 40.460 38.487 -0.041 0.000 1.160 235 N HN 0.752 nan 8.380 nan 0.000 0.495 236 A N 3.257 126.002 122.820 -0.125 0.000 2.380 236 A HA 0.550 4.875 4.320 0.009 0.000 0.315 236 A C 0.119 177.621 177.584 -0.138 0.000 1.101 236 A CA -0.841 51.115 52.037 -0.134 0.000 0.771 236 A CB 1.371 20.271 19.000 -0.167 0.000 1.287 236 A HN 0.784 nan 8.150 nan 0.000 0.436 237 R N 0.370 120.788 120.500 -0.136 0.000 2.774 237 R HA 0.479 4.824 4.340 0.009 0.000 0.269 237 R C -0.281 175.933 176.300 -0.143 0.000 1.068 237 R CA 0.645 56.678 56.100 -0.111 0.000 1.180 237 R CB 0.484 30.715 30.300 -0.115 0.000 1.077 237 R HN 0.791 nan 8.270 nan 0.000 0.513 238 S N -0.417 115.229 115.700 -0.090 0.000 2.535 238 S HA 0.172 4.648 4.470 0.009 0.000 0.272 238 S C 0.226 174.843 174.600 0.028 0.000 1.149 238 S CA -0.716 57.425 58.200 -0.099 0.000 0.888 238 S CB 1.126 64.263 63.200 -0.104 0.000 1.110 238 S HN 0.853 nan 8.310 nan 0.000 0.463 239 H N 2.332 121.374 119.070 -0.045 0.000 2.390 239 H HA -0.040 4.521 4.556 0.009 0.000 0.298 239 H C 1.054 176.377 175.328 -0.009 0.000 1.106 239 H CA 1.495 57.534 56.048 -0.016 0.000 1.297 239 H CB -0.060 29.694 29.762 -0.013 0.000 1.375 239 H HN 0.362 nan 8.280 nan 0.000 0.509 240 L N 0.385 121.674 121.223 0.111 0.000 2.209 240 L HA -0.098 4.247 4.340 0.009 0.000 0.191 240 L C 1.458 178.350 176.870 0.036 0.000 1.082 240 L CA 0.620 55.491 54.840 0.050 0.000 0.870 240 L CB 0.041 42.106 42.059 0.010 0.000 1.200 240 L HN 0.287 nan 8.230 nan 0.000 0.574 241 R N -0.273 120.237 120.500 0.016 0.000 2.546 241 R HA 0.486 4.831 4.340 0.009 0.000 0.320 241 R C -0.638 175.652 176.300 -0.017 0.000 1.021 241 R CA 0.037 56.147 56.100 0.017 0.000 1.088 241 R CB 0.790 31.107 30.300 0.030 0.000 1.278 241 R HN 0.589 nan 8.270 nan 0.000 0.557 242 A N 1.098 123.885 122.820 -0.054 0.000 2.589 242 A HA 0.517 4.842 4.320 0.009 0.000 0.296 242 A C -0.684 176.805 177.584 -0.157 0.000 1.062 242 A CA -0.954 51.016 52.037 -0.113 0.000 0.686 242 A CB 1.424 20.367 19.000 -0.095 0.000 1.282 242 A HN -0.016 nan 8.150 nan 0.000 0.404 243 R N 0.183 120.530 120.500 -0.254 0.000 2.734 243 R HA 0.347 4.693 4.340 0.009 0.000 0.266 243 R C -0.376 175.798 176.300 -0.211 0.000 1.044 243 R CA -0.123 55.813 56.100 -0.274 0.000 1.128 243 R CB 0.258 30.297 30.300 -0.435 0.000 1.010 243 R HN 0.463 nan 8.270 nan 0.000 0.461 244 V N 2.479 122.286 119.914 -0.178 0.000 2.459 244 V HA 0.280 4.406 4.120 0.009 0.000 0.295 244 V C 0.187 176.202 176.094 -0.132 0.000 1.029 244 V CA -0.573 61.645 62.300 -0.136 0.000 0.874 244 V CB 1.523 33.271 31.823 -0.124 0.000 0.985 244 V HN 0.567 nan 8.190 nan 0.000 0.438 245 Q N 2.717 122.463 119.800 -0.091 0.000 2.337 245 Q HA 0.795 5.140 4.340 0.009 0.000 0.270 245 Q C -1.040 174.961 176.000 0.001 0.000 1.043 245 Q CA -0.546 55.228 55.803 -0.048 0.000 0.794 245 Q CB 2.227 30.958 28.738 -0.012 0.000 1.281 245 Q HN 0.925 nan 8.270 nan 0.000 0.446 246 A N 3.216 126.050 122.820 0.024 0.000 2.435 246 A HA 0.635 4.961 4.320 0.009 0.000 0.304 246 A C -1.474 176.278 177.584 0.281 0.000 1.064 246 A CA -0.714 51.394 52.037 0.118 0.000 0.727 246 A CB 1.828 20.866 19.000 0.063 0.000 1.284 246 A HN 0.778 nan 8.150 nan 0.000 0.415 247 Q N 0.091 120.084 119.800 0.321 0.000 2.399 247 Q HA 0.817 5.163 4.340 0.009 0.000 0.276 247 Q C -0.723 175.360 176.000 0.138 0.000 1.098 247 Q CA -0.750 55.215 55.803 0.269 0.000 0.827 247 Q CB 2.004 30.812 28.738 0.117 0.000 1.386 247 Q HN 0.685 nan 8.270 nan 0.000 0.443 248 S N -0.227 115.396 115.700 -0.129 0.000 2.536 248 S HA 0.496 4.971 4.470 0.009 0.000 0.287 248 S C -0.380 174.089 174.600 -0.219 0.000 1.101 248 S CA -0.328 57.606 58.200 -0.443 0.000 0.950 248 S CB 1.849 64.368 63.200 -1.134 0.000 1.056 248 S HN 0.692 nan 8.310 nan 0.000 0.481 249 T N 1.959 116.406 114.554 -0.177 0.000 2.985 249 T HA 0.139 4.494 4.350 0.009 0.000 0.254 249 T C 0.728 175.368 174.700 -0.100 0.000 1.021 249 T CA -0.012 62.026 62.100 -0.103 0.000 0.957 249 T CB -0.522 68.307 68.868 -0.066 0.000 1.047 249 T HN 0.819 nan 8.240 nan 0.000 0.511 250 N N 1.656 120.276 118.700 -0.133 0.000 2.671 250 N HA 0.184 4.930 4.740 0.009 0.000 0.303 250 N C -1.150 174.298 175.510 -0.104 0.000 1.351 250 N CA -0.488 52.503 53.050 -0.099 0.000 0.991 250 N CB -0.019 38.423 38.487 -0.075 0.000 1.307 250 N HN -0.190 nan 8.380 nan 0.000 0.512 251 D N 0.243 120.582 120.400 -0.102 0.000 2.723 251 D HA -0.171 4.474 4.640 0.009 0.000 0.236 251 D C 1.288 177.546 176.300 -0.069 0.000 1.138 251 D CA 1.747 55.709 54.000 -0.063 0.000 0.676 251 D CB -1.456 39.332 40.800 -0.019 0.000 1.069 251 D HN 0.842 nan 8.370 nan 0.000 0.430 252 G N -1.320 107.351 108.800 -0.215 0.000 2.217 252 G HA2 -0.408 3.558 3.960 0.009 0.000 0.246 252 G HA3 -0.408 3.558 3.960 0.009 0.000 0.246 252 G C 0.969 175.785 174.900 -0.140 0.000 0.990 252 G CA 0.592 45.562 45.100 -0.217 0.000 0.627 252 G HN 0.516 nan 8.290 nan 0.000 0.522 253 L N 1.032 122.183 121.223 -0.120 0.000 2.046 253 L HA 0.293 4.639 4.340 0.009 0.000 0.208 253 L C 0.712 177.586 176.870 0.008 0.000 1.077 253 L CA 2.511 57.306 54.840 -0.075 0.000 0.747 253 L CB -0.232 41.803 42.059 -0.041 0.000 0.896 253 L HN 0.414 nan 8.230 nan 0.000 0.432 254 D N -2.870 117.483 120.400 -0.078 0.000 2.490 254 D HA 0.409 5.055 4.640 0.009 0.000 0.232 254 D C -1.299 174.806 176.300 -0.325 0.000 1.053 254 D CA -0.053 53.958 54.000 0.018 0.000 0.914 254 D CB 1.264 42.110 40.800 0.078 0.000 1.431 254 D HN -0.155 nan 8.370 nan 0.000 0.483 255 F N 1.705 121.705 119.950 0.083 0.000 2.686 255 F HA 0.201 4.734 4.527 0.010 0.000 0.365 255 F C 0.970 176.796 175.800 0.043 0.000 1.196 255 F CA -0.472 57.562 58.000 0.057 0.000 1.198 255 F CB 1.314 40.351 39.000 0.061 0.000 1.454 255 F HN 0.164 nan 8.300 nan 0.000 0.539 256 Q N 0.174 120.035 119.800 0.102 0.000 1.948 256 Q HA -0.146 4.199 4.340 0.009 0.000 0.205 256 Q C 0.483 176.533 176.000 0.084 0.000 0.992 256 Q CA 1.408 57.254 55.803 0.072 0.000 0.849 256 Q CB -0.238 28.515 28.738 0.025 0.000 0.918 256 Q HN 0.450 nan 8.270 nan 0.000 0.421 257 E N 0.063 120.312 120.200 0.082 0.000 2.392 257 E HA 0.389 4.744 4.350 0.009 0.000 0.259 257 E C -0.786 175.870 176.600 0.093 0.000 1.108 257 E CA 0.142 56.584 56.400 0.070 0.000 0.916 257 E CB 1.138 30.872 29.700 0.056 0.000 0.989 257 E HN 0.127 nan 8.360 nan 0.000 0.432 258 S N 1.978 117.712 115.700 0.058 0.000 2.240 258 S HA 0.182 4.657 4.470 0.009 0.000 0.281 258 S C -1.865 172.742 174.600 0.010 0.000 0.842 258 S CA -0.823 57.401 58.200 0.040 0.000 0.942 258 S CB 0.064 63.290 63.200 0.044 0.000 1.241 258 S HN 0.438 nan 8.310 nan 0.000 0.407 259 Q N 4.528 124.327 119.800 -0.001 0.000 2.534 259 Q HA 0.417 4.762 4.340 0.009 0.000 0.290 259 Q C -1.467 174.513 176.000 -0.035 0.000 0.991 259 Q CA -0.882 54.913 55.803 -0.015 0.000 0.783 259 Q CB 1.217 29.953 28.738 -0.003 0.000 1.470 259 Q HN 0.638 nan 8.270 nan 0.000 0.406 260 L N 2.056 123.255 121.223 -0.041 0.000 2.499 260 L HA 0.117 4.463 4.340 0.009 0.000 0.273 260 L C -0.166 176.667 176.870 -0.062 0.000 1.195 260 L CA 0.240 55.044 54.840 -0.060 0.000 0.882 260 L CB 0.794 42.825 42.059 -0.048 0.000 1.133 260 L HN 0.446 nan 8.230 nan 0.000 0.483 261 V N 6.047 125.897 119.914 -0.107 0.000 2.220 261 V HA 0.115 4.240 4.120 0.009 0.000 0.265 261 V C 1.269 177.281 176.094 -0.137 0.000 1.078 261 V CA -0.538 61.692 62.300 -0.116 0.000 0.872 261 V CB 0.661 32.361 31.823 -0.205 0.000 1.121 261 V HN 0.761 nan 8.190 nan 0.000 0.460 262 K N 1.948 122.304 120.400 -0.072 0.000 2.286 262 K HA -0.202 4.123 4.320 0.009 0.000 0.203 262 K C 1.634 178.202 176.600 -0.053 0.000 1.045 262 K CA 1.251 57.506 56.287 -0.054 0.000 0.935 262 K CB 0.036 32.524 32.500 -0.020 0.000 0.737 262 K HN 0.488 nan 8.250 nan 0.000 0.460 263 K N 0.705 121.071 120.400 -0.058 0.000 2.283 263 K HA -0.010 4.316 4.320 0.009 0.000 0.202 263 K C 0.393 176.944 176.600 -0.082 0.000 1.048 263 K CA 0.603 56.880 56.287 -0.017 0.000 0.948 263 K CB 0.041 32.570 32.500 0.048 0.000 0.742 263 K HN 0.135 nan 8.250 nan 0.000 0.458 264 L N 1.913 122.965 121.223 -0.284 0.000 2.335 264 L HA 0.232 4.577 4.340 0.009 0.000 0.268 264 L C 0.001 176.693 176.870 -0.297 0.000 1.037 264 L CA -0.710 53.853 54.840 -0.461 0.000 0.895 264 L CB 1.175 42.676 42.059 -0.930 0.000 1.266 264 L HN -0.162 nan 8.230 nan 0.000 0.439 265 V N 3.225 123.074 119.914 -0.107 0.000 3.209 265 V HA -0.004 4.121 4.120 0.009 0.000 0.305 265 V C 0.230 176.265 176.094 -0.100 0.000 1.127 265 V CA 0.682 62.961 62.300 -0.034 0.000 1.235 265 V CB 1.036 32.914 31.823 0.091 0.000 0.987 265 V HN 0.700 nan 8.190 nan 0.000 0.499 266 E N 5.463 125.660 120.200 -0.004 0.000 2.281 266 E HA 0.399 4.754 4.350 0.009 0.000 0.266 266 E C -2.655 174.011 176.600 0.110 0.000 0.893 266 E CA -1.688 54.743 56.400 0.051 0.000 0.798 266 E CB 2.177 31.869 29.700 -0.013 0.000 1.245 266 E HN 0.546 nan 8.360 nan 0.000 0.410 267 P HA 0.054 nan 4.420 nan 0.000 0.267 267 P C -2.099 175.264 177.300 0.104 0.000 1.200 267 P CA -0.902 62.269 63.100 0.117 0.000 0.772 267 P CB 0.558 32.312 31.700 0.091 0.000 0.855 268 P HA -0.260 nan 4.420 nan 0.000 0.211 268 P C -1.115 176.222 177.300 0.061 0.000 1.038 268 P CA 2.646 65.799 63.100 0.088 0.000 0.988 268 P CB -2.058 29.705 31.700 0.105 0.000 0.758 269 P HA -0.184 nan 4.420 nan 0.000 0.224 269 P C 0.562 177.870 177.300 0.014 0.000 0.880 269 P CA 1.566 64.685 63.100 0.031 0.000 1.070 269 P CB -0.362 31.368 31.700 0.050 0.000 0.652 270 Q N -0.457 119.376 119.800 0.054 0.000 2.217 270 Q HA 0.384 4.730 4.340 0.009 0.000 0.340 270 Q C 0.688 176.780 176.000 0.152 0.000 0.893 270 Q CA 0.368 56.241 55.803 0.116 0.000 1.142 270 Q CB 0.746 29.564 28.738 0.134 0.000 1.288 270 Q HN 0.563 nan 8.270 nan 0.000 0.426 271 G N 0.994 109.867 108.800 0.122 0.000 2.697 271 G HA2 -0.286 3.679 3.960 0.009 0.000 0.240 271 G HA3 -0.286 3.679 3.960 0.009 0.000 0.240 271 G C -0.398 174.585 174.900 0.139 0.000 1.346 271 G CA -0.201 44.975 45.100 0.127 0.000 0.887 271 G HN 0.568 nan 8.290 nan 0.000 0.569 272 C N -0.724 118.671 119.300 0.159 0.000 3.170 272 C HA 0.684 5.149 4.460 0.009 0.000 0.319 272 C C 0.124 175.103 174.990 -0.019 0.000 1.260 272 C CA -0.063 59.008 59.018 0.088 0.000 1.374 272 C CB 1.420 29.152 27.740 -0.014 0.000 1.739 272 C HN 1.175 nan 8.230 nan 0.000 0.479 273 Q N 2.179 121.784 119.800 -0.326 0.000 2.337 273 Q HA 0.483 4.828 4.340 0.009 0.000 0.270 273 Q C 0.117 175.969 176.000 -0.245 0.000 1.002 273 Q CA 0.805 56.321 55.803 -0.477 0.000 0.888 273 Q CB 1.281 29.256 28.738 -1.273 0.000 1.222 273 Q HN 1.045 nan 8.270 nan 0.000 0.400 274 G N 1.389 110.174 108.800 -0.025 0.000 2.788 274 G HA2 0.557 4.522 3.960 0.009 0.000 0.293 274 G HA3 0.557 4.522 3.960 0.009 0.000 0.293 274 G C -1.468 173.445 174.900 0.022 0.000 1.305 274 G CA -0.400 44.720 45.100 0.033 0.000 1.005 274 G HN 0.569 nan 8.290 nan 0.000 0.496 275 S N -1.954 113.758 115.700 0.020 0.000 2.564 275 S HA 0.724 5.200 4.470 0.009 0.000 0.274 275 S C -1.672 173.076 174.600 0.245 0.000 1.124 275 S CA -0.580 57.714 58.200 0.157 0.000 0.869 275 S CB 1.919 65.222 63.200 0.171 0.000 1.105 275 S HN 1.463 nan 8.310 nan 0.000 0.472 276 V N 5.433 125.554 119.914 0.345 0.000 2.891 276 V HA 0.759 4.885 4.120 0.009 0.000 0.304 276 V C -1.224 175.113 176.094 0.403 0.000 1.171 276 V CA -0.638 61.897 62.300 0.393 0.000 0.943 276 V CB 1.588 33.660 31.823 0.416 0.000 1.037 276 V HN 0.990 nan 8.190 nan 0.000 0.427 277 I N 2.970 123.760 120.570 0.367 0.000 3.239 277 I HA 0.943 5.118 4.170 0.009 0.000 0.314 277 I C -0.429 175.904 176.117 0.360 0.000 1.126 277 I CA -0.668 60.852 61.300 0.366 0.000 0.973 277 I CB 2.300 40.471 38.000 0.286 0.000 1.252 277 I HN 0.712 nan 8.210 nan 0.000 0.463 278 S N 1.487 117.392 115.700 0.341 0.000 2.600 278 S HA 0.895 5.370 4.470 0.009 0.000 0.300 278 S C -0.841 173.991 174.600 0.387 0.000 1.087 278 S CA -0.501 57.861 58.200 0.270 0.000 0.965 278 S CB 1.836 65.134 63.200 0.164 0.000 1.089 278 S HN 0.905 nan 8.310 nan 0.000 0.496 279 F N -1.957 118.126 119.950 0.222 0.000 2.668 279 F HA 0.800 5.333 4.527 0.009 0.000 0.309 279 F C -3.497 172.343 175.800 0.067 0.000 1.117 279 F CA -2.528 55.578 58.000 0.177 0.000 0.951 279 F CB 0.439 39.623 39.000 0.307 0.000 1.323 279 F HN 0.346 nan 8.300 nan 0.000 0.451 280 P HA 0.189 nan 4.420 nan 0.000 0.271 280 P C -0.539 176.627 177.300 -0.223 0.000 1.226 280 P CA -0.197 62.862 63.100 -0.069 0.000 0.765 280 P CB 1.057 32.764 31.700 0.012 0.000 0.835 281 S N 3.945 119.330 115.700 -0.525 0.000 2.560 281 S HA 0.150 4.626 4.470 0.009 0.000 0.284 281 S C -1.634 172.672 174.600 -0.490 0.000 1.327 281 S CA -0.661 56.961 58.200 -0.964 0.000 1.055 281 S CB 0.030 62.638 63.200 -0.988 0.000 0.868 281 S HN 0.291 nan 8.310 nan 0.000 0.506 282 P HA 0.103 nan 4.420 nan 0.000 0.237 282 P C 0.396 177.639 177.300 -0.095 0.000 1.178 282 P CA 0.470 63.487 63.100 -0.139 0.000 0.766 282 P CB 0.231 31.945 31.700 0.023 0.000 0.876 291 Q N -1.437 118.338 119.800 -0.041 0.000 2.385 291 Q HA 0.753 5.098 4.340 0.009 0.000 0.262 291 Q C -0.922 175.070 176.000 -0.014 0.000 1.050 291 Q CA -0.266 55.454 55.803 -0.138 0.000 0.903 291 Q CB 1.100 29.791 28.738 -0.078 0.000 1.325 291 Q HN 0.458 nan 8.270 nan 0.000 0.485 292 W N -0.127 120.793 121.300 -0.634 0.000 3.029 292 W HA 0.635 5.301 4.660 0.009 0.000 0.339 292 W C -1.329 174.871 176.519 -0.532 0.000 1.198 292 W CA -0.768 56.192 57.345 -0.642 0.000 1.148 292 W CB 0.771 29.728 29.460 -0.838 0.000 1.451 292 W HN 0.390 nan 8.180 nan 0.000 0.564 293 L N 2.566 123.758 121.223 -0.052 0.000 2.334 293 L HA 0.631 4.977 4.340 0.009 0.000 0.276 293 L C -0.765 176.310 176.870 0.342 0.000 1.014 293 L CA -1.168 53.745 54.840 0.121 0.000 0.815 293 L CB 1.588 43.649 42.059 0.003 0.000 1.268 293 L HN 0.153 nan 8.230 nan 0.000 0.428 294 L N 2.962 124.470 121.223 0.475 0.000 2.346 294 L HA 0.577 4.922 4.340 0.009 0.000 0.274 294 L C -1.333 175.838 176.870 0.502 0.000 1.007 294 L CA -0.280 54.814 54.840 0.423 0.000 0.818 294 L CB 1.783 43.882 42.059 0.067 0.000 1.284 294 L HN 0.491 nan 8.230 nan 0.000 0.424 295 Y N 2.766 123.280 120.300 0.356 0.000 2.470 295 Y HA 0.709 5.265 4.550 0.009 0.000 0.341 295 Y C -1.049 174.974 175.900 0.206 0.000 1.021 295 Y CA -0.473 57.752 58.100 0.207 0.000 1.025 295 Y CB 1.937 40.388 38.460 -0.016 0.000 1.266 295 Y HN 0.729 nan 8.280 nan 0.000 0.448 296 T N 3.224 117.521 114.554 -0.427 0.000 2.885 296 T HA 0.625 4.980 4.350 0.009 0.000 0.285 296 T C -1.409 172.932 174.700 -0.600 0.000 1.019 296 T CA -0.470 61.420 62.100 -0.350 0.000 1.010 296 T CB 1.784 70.584 68.868 -0.113 0.000 1.022 296 T HN 0.977 nan 8.240 nan 0.000 0.466 297 H N 1.000 119.800 119.070 -0.449 0.000 2.961 297 H HA 0.270 4.831 4.556 0.009 0.000 0.278 297 H C -3.403 171.870 175.328 -0.091 0.000 1.338 297 H CA -0.931 54.918 56.048 -0.331 0.000 1.373 297 H CB 1.579 31.020 29.762 -0.535 0.000 1.915 297 H HN 0.435 nan 8.280 nan 0.000 0.500 298 P HA 0.032 nan 4.420 nan 0.000 0.266 298 P C 0.701 178.128 177.300 0.211 0.000 1.195 298 P CA 0.674 63.730 63.100 -0.074 0.000 0.768 298 P CB 0.721 32.302 31.700 -0.198 0.000 0.838 299 T N -1.655 112.974 114.554 0.126 0.000 3.044 299 T HA 0.050 4.406 4.350 0.009 0.000 0.250 299 T C 0.616 175.412 174.700 0.159 0.000 1.081 299 T CA 0.367 62.591 62.100 0.207 0.000 1.040 299 T CB -0.585 68.354 68.868 0.118 0.000 0.962 299 T HN 0.278 nan 8.240 nan 0.000 0.506 300 H N 2.524 121.484 119.070 -0.184 0.000 2.803 300 H HA 0.381 4.941 4.556 0.006 0.000 0.330 300 H C 1.601 176.780 175.328 -0.247 0.000 1.057 300 H CA -0.089 55.667 56.048 -0.486 0.000 1.458 300 H CB 1.351 30.566 29.762 -0.912 0.000 1.470 300 H HN 0.322 nan 8.280 nan 0.000 0.560 301 S N 2.234 117.938 115.700 0.005 0.000 2.470 301 S HA -0.100 4.375 4.470 0.009 0.000 0.225 301 S C 1.213 175.970 174.600 0.262 0.000 1.006 301 S CA 0.332 58.652 58.200 0.201 0.000 0.934 301 S CB -0.230 63.145 63.200 0.291 0.000 0.778 301 S HN 0.851 nan 8.310 nan 0.000 0.517 302 W N 2.344 123.674 121.300 0.049 0.000 2.926 302 W HA 0.579 5.241 4.660 0.003 0.000 0.419 302 W C 0.023 176.599 176.519 0.095 0.000 0.993 302 W CA -0.554 56.823 57.345 0.053 0.000 2.025 302 W CB -0.313 29.156 29.460 0.014 0.000 1.152 302 W HN 0.443 nan 8.180 nan 0.000 0.659 303 Q N -0.620 119.078 119.800 -0.171 0.000 3.077 303 Q HA 0.289 4.634 4.340 0.009 0.000 0.317 303 Q C -1.078 174.835 176.000 -0.145 0.000 0.864 303 Q CA -1.176 54.539 55.803 -0.146 0.000 0.808 303 Q CB 0.401 29.005 28.738 -0.224 0.000 1.532 303 Q HN 0.228 nan 8.270 nan 0.000 0.474 304 R N 0.227 120.653 120.500 -0.124 0.000 3.436 304 R HA 0.734 5.080 4.340 0.009 0.000 0.247 304 R C -0.999 175.172 176.300 -0.216 0.000 1.434 304 R CA 0.259 56.276 56.100 -0.138 0.000 1.543 304 R CB 1.066 31.321 30.300 -0.076 0.000 1.289 304 R HN 0.544 nan 8.270 nan 0.000 0.664 305 A N 0.720 123.349 122.820 -0.318 0.000 2.530 305 A HA 0.494 4.819 4.320 0.009 0.000 0.288 305 A C -1.084 176.218 177.584 -0.470 0.000 1.172 305 A CA -0.810 50.964 52.037 -0.437 0.000 0.733 305 A CB 0.937 19.551 19.000 -0.642 0.000 1.320 305 A HN 0.534 nan 8.150 nan 0.000 0.419 306 D N -0.524 119.621 120.400 -0.424 0.000 3.142 306 D HA -0.140 4.505 4.640 0.009 0.000 0.221 306 D C -0.459 175.707 176.300 -0.224 0.000 1.193 306 D CA 0.905 54.718 54.000 -0.312 0.000 0.900 306 D CB -1.038 39.568 40.800 -0.324 0.000 0.886 306 D HN 0.617 nan 8.370 nan 0.000 0.399 307 L N 1.142 122.217 121.223 -0.247 0.000 2.500 307 L HA 0.394 4.740 4.340 0.009 0.000 0.272 307 L C 1.224 177.967 176.870 -0.212 0.000 1.149 307 L CA 0.671 55.364 54.840 -0.245 0.000 0.897 307 L CB 0.473 42.288 42.059 -0.407 0.000 1.178 307 L HN 0.306 nan 8.230 nan 0.000 0.473 308 G N 3.568 112.306 108.800 -0.102 0.000 2.557 308 G HA2 0.745 4.710 3.960 0.009 0.000 0.302 308 G HA3 0.745 4.710 3.960 0.009 0.000 0.302 308 G C -1.379 173.480 174.900 -0.068 0.000 1.311 308 G CA -0.217 44.796 45.100 -0.145 0.000 1.030 308 G HN 0.983 nan 8.290 nan 0.000 0.509 309 A N -0.487 122.281 122.820 -0.087 0.000 2.446 309 A HA 0.655 4.980 4.320 0.009 0.000 0.282 309 A C -1.626 176.163 177.584 0.342 0.000 1.102 309 A CA -0.568 51.569 52.037 0.167 0.000 0.737 309 A CB 0.739 19.781 19.000 0.069 0.000 1.212 309 A HN 0.495 nan 8.150 nan 0.000 0.434 310 Y N 1.838 122.342 120.300 0.341 0.000 2.387 310 Y HA 0.660 5.215 4.550 0.008 0.000 0.330 310 Y C 0.192 176.343 175.900 0.418 0.000 1.133 310 Y CA -1.353 56.982 58.100 0.391 0.000 1.152 310 Y CB 1.512 40.188 38.460 0.360 0.000 1.215 310 Y HN 0.620 nan 8.280 nan 0.000 0.466 311 L N 3.592 124.971 121.223 0.260 0.000 2.362 311 L HA 0.568 4.914 4.340 0.009 0.000 0.271 311 L C -1.360 175.400 176.870 -0.183 0.000 1.002 311 L CA -0.586 54.209 54.840 -0.075 0.000 0.818 311 L CB 2.036 43.550 42.059 -0.908 0.000 1.298 311 L HN 0.745 nan 8.230 nan 0.000 0.420 312 N N 6.003 124.422 118.700 -0.468 0.000 2.576 312 N HA 0.365 5.110 4.740 0.009 0.000 0.269 312 N C -2.183 172.827 175.510 -0.832 0.000 1.058 312 N CA -1.727 50.800 53.050 -0.872 0.000 0.860 312 N CB 2.077 39.593 38.487 -1.618 0.000 1.249 312 N HN 0.378 nan 8.380 nan 0.000 0.525 313 P HA 0.013 nan 4.420 nan 0.000 0.222 313 P C -0.131 176.664 177.300 -0.841 0.000 1.153 313 P CA 0.653 62.715 63.100 -1.729 0.000 0.798 313 P CB 0.654 31.459 31.700 -1.491 0.000 0.796 314 R N 0.690 120.859 120.500 -0.552 0.000 3.220 314 R HA 0.320 4.666 4.340 0.009 0.000 0.324 314 R C -2.219 173.899 176.300 -0.302 0.000 1.283 314 R CA -1.910 54.002 56.100 -0.314 0.000 1.387 314 R CB 0.170 30.328 30.300 -0.236 0.000 1.413 314 R HN 0.284 nan 8.270 nan 0.000 0.610 315 P HA 0.035 nan 4.420 nan 0.000 0.269 315 P C -1.999 175.215 177.300 -0.142 0.000 1.215 315 P CA -0.884 62.052 63.100 -0.274 0.000 0.780 315 P CB 1.129 32.695 31.700 -0.224 0.000 0.898 316 P HA -0.008 nan 4.420 nan 0.000 0.230 316 P C 0.409 177.608 177.300 -0.168 0.000 1.168 316 P CA 0.399 63.432 63.100 -0.112 0.000 0.793 316 P CB -0.204 31.488 31.700 -0.013 0.000 0.851 317 A N 2.279 125.012 122.820 -0.145 0.000 2.049 317 A HA -0.126 4.199 4.320 0.009 0.000 0.332 317 A C -1.245 176.250 177.584 -0.148 0.000 0.818 317 A CA -0.016 51.941 52.037 -0.133 0.000 1.464 317 A CB -1.127 17.779 19.000 -0.156 0.000 0.635 317 A HN 0.209 nan 8.150 nan 0.000 0.250 318 P HA -0.162 nan 4.420 nan 0.000 0.220 318 P C 1.258 178.678 177.300 0.199 0.000 1.148 318 P CA 1.544 64.752 63.100 0.180 0.000 0.803 318 P CB 0.243 32.011 31.700 0.113 0.000 0.782 319 E N -0.786 119.448 120.200 0.056 0.000 2.479 319 E HA 0.126 4.482 4.350 0.009 0.000 0.193 319 E C 1.428 178.030 176.600 0.003 0.000 1.049 319 E CA 0.398 56.828 56.400 0.050 0.000 0.870 319 E CB -0.689 29.021 29.700 0.017 0.000 0.944 319 E HN 0.104 nan 8.360 nan 0.000 0.492 320 A N 0.721 123.482 122.820 -0.098 0.000 2.169 320 A HA 0.046 4.372 4.320 0.009 0.000 0.212 320 A C 0.471 177.926 177.584 -0.216 0.000 1.153 320 A CA -0.396 51.518 52.037 -0.205 0.000 0.756 320 A CB -0.771 18.033 19.000 -0.327 0.000 0.813 320 A HN 0.266 nan 8.150 nan 0.000 0.471 321 W N 2.148 123.388 121.300 -0.100 0.000 2.347 321 W HA 0.241 4.907 4.660 0.010 0.000 0.333 321 W C 1.180 177.679 176.519 -0.033 0.000 1.383 321 W CA 0.450 57.751 57.345 -0.074 0.000 1.283 321 W CB 0.576 29.992 29.460 -0.073 0.000 1.253 321 W HN 0.360 nan 8.180 nan 0.000 0.563 322 S N 2.466 118.330 115.700 0.274 0.000 2.661 322 S HA 0.285 4.761 4.470 0.009 0.000 0.265 322 S C 0.228 174.954 174.600 0.211 0.000 1.225 322 S CA -0.996 57.293 58.200 0.149 0.000 0.986 322 S CB 0.877 64.086 63.200 0.014 0.000 1.008 322 S HN 0.472 nan 8.310 nan 0.000 0.565 323 E N 1.746 122.017 120.200 0.119 0.000 2.392 323 E HA 0.329 4.684 4.350 0.009 0.000 0.256 323 E C -2.125 174.448 176.600 -0.046 0.000 1.145 323 E CA -1.581 54.858 56.400 0.066 0.000 0.929 323 E CB 0.004 29.732 29.700 0.046 0.000 0.998 323 E HN 0.544 nan 8.360 nan 0.000 0.442 324 P HA 0.155 nan 4.420 nan 0.000 0.285 324 P C -0.613 176.561 177.300 -0.210 0.000 1.269 324 P CA -0.516 62.248 63.100 -0.559 0.000 0.844 324 P CB 1.184 32.097 31.700 -1.312 0.000 1.094 325 V N 0.681 120.509 119.914 -0.143 0.000 2.417 325 V HA 0.293 4.418 4.120 0.009 0.000 0.291 325 V C 0.201 176.147 176.094 -0.246 0.000 1.024 325 V CA -1.158 61.028 62.300 -0.189 0.000 0.861 325 V CB 1.382 32.998 31.823 -0.345 0.000 0.985 325 V HN 0.421 nan 8.190 nan 0.000 0.436 326 L N 5.681 126.778 121.223 -0.210 0.000 2.654 326 L HA 0.160 4.505 4.340 0.009 0.000 0.271 326 L C 0.721 177.434 176.870 -0.263 0.000 1.169 326 L CA 0.779 55.495 54.840 -0.207 0.000 0.947 326 L CB 0.175 42.145 42.059 -0.149 0.000 1.232 326 L HN 0.892 nan 8.230 nan 0.000 0.486 327 L N 5.109 126.151 121.223 -0.301 0.000 2.168 327 L HA 0.168 4.514 4.340 0.009 0.000 0.203 327 L C 0.834 177.523 176.870 -0.302 0.000 1.078 327 L CA 0.648 55.270 54.840 -0.362 0.000 0.780 327 L CB -0.084 41.727 42.059 -0.413 0.000 0.939 327 L HN 0.774 nan 8.230 nan 0.000 0.451 328 A N 0.082 122.722 122.820 -0.299 0.000 2.459 328 A HA 0.399 4.724 4.320 0.009 0.000 0.296 328 A C -0.788 176.684 177.584 -0.187 0.000 1.039 328 A CA -0.559 51.340 52.037 -0.230 0.000 0.698 328 A CB 1.307 20.130 19.000 -0.296 0.000 1.261 328 A HN 0.016 nan 8.150 nan 0.000 0.405 329 K N 1.644 121.967 120.400 -0.128 0.000 2.237 329 K HA 0.515 4.841 4.320 0.009 0.000 0.270 329 K C 0.757 177.286 176.600 -0.120 0.000 1.015 329 K CA 1.267 57.481 56.287 -0.121 0.000 0.949 329 K CB 0.566 33.018 32.500 -0.080 0.000 0.976 329 K HN 2.156 nan 8.250 nan 0.000 0.472 330 G N 1.230 109.932 108.800 -0.165 0.000 2.660 330 G HA2 -0.261 3.705 3.960 0.009 0.000 0.215 330 G HA3 -0.261 3.705 3.960 0.009 0.000 0.215 330 G C -0.561 174.225 174.900 -0.189 0.000 1.345 330 G CA -0.287 44.717 45.100 -0.161 0.000 0.877 330 G HN 0.671 nan 8.290 nan 0.000 0.549 331 S N -0.877 114.730 115.700 -0.155 0.000 2.673 331 S HA 0.368 4.844 4.470 0.009 0.000 0.308 331 S C 0.490 175.008 174.600 -0.136 0.000 1.246 331 S CA 0.803 58.902 58.200 -0.168 0.000 1.077 331 S CB -1.328 61.778 63.200 -0.157 0.000 0.814 331 S HN 1.345 nan 8.310 nan 0.000 0.503 332 C N 3.349 122.556 119.300 -0.156 0.000 3.171 332 C HA 0.974 5.439 4.460 0.009 0.000 0.308 332 C C 0.710 175.636 174.990 -0.105 0.000 1.334 332 C CA -0.085 58.889 59.018 -0.072 0.000 1.473 332 C CB 1.284 28.956 27.740 -0.112 0.000 1.866 332 C HN 1.096 nan 8.230 nan 0.000 0.465 333 A N -0.354 122.463 122.820 -0.006 0.000 3.659 333 A HA 0.727 5.052 4.320 0.009 0.000 0.161 333 A C -1.428 176.275 177.584 0.199 0.000 0.887 333 A CA -0.148 51.932 52.037 0.073 0.000 1.478 333 A CB -0.526 18.535 19.000 0.101 0.000 2.236 333 A HN 0.677 nan 8.150 nan 0.000 0.915 334 Y N 1.996 122.335 120.300 0.065 0.000 2.805 334 Y HA 0.357 4.912 4.550 0.009 0.000 0.337 334 Y C 1.164 177.135 175.900 0.119 0.000 1.252 334 Y CA 0.534 58.684 58.100 0.084 0.000 1.515 334 Y CB 0.178 38.715 38.460 0.129 0.000 1.305 334 Y HN 0.689 nan 8.280 nan 0.000 0.600 335 S N 0.891 116.707 115.700 0.193 0.000 2.638 335 S HA 0.691 5.166 4.470 0.009 0.000 0.274 335 S C -1.744 172.971 174.600 0.191 0.000 1.157 335 S CA -1.048 57.276 58.200 0.206 0.000 0.826 335 S CB 3.077 66.351 63.200 0.123 0.000 1.139 335 S HN 0.467 nan 8.310 nan 0.000 0.474 336 D N 0.072 120.606 120.400 0.224 0.000 2.977 336 D HA 0.475 5.121 4.640 0.009 0.000 0.220 336 D C -1.269 175.150 176.300 0.197 0.000 1.267 336 D CA -0.345 53.799 54.000 0.240 0.000 0.884 336 D CB 1.450 42.428 40.800 0.297 0.000 1.667 336 D HN 0.620 nan 8.370 nan 0.000 0.536 337 L N 2.199 123.502 121.223 0.134 0.000 2.352 337 L HA 0.596 4.941 4.340 0.009 0.000 0.269 337 L C -0.112 176.724 176.870 -0.058 0.000 1.034 337 L CA -0.732 54.149 54.840 0.069 0.000 0.806 337 L CB 1.513 43.619 42.059 0.078 0.000 1.244 337 L HN 0.259 nan 8.230 nan 0.000 0.447 338 Q N 1.345 121.160 119.800 0.026 0.000 2.281 338 Q HA 0.219 4.564 4.340 0.009 0.000 0.263 338 Q C -1.189 174.843 176.000 0.053 0.000 0.989 338 Q CA -0.321 55.490 55.803 0.014 0.000 0.852 338 Q CB 2.483 31.260 28.738 0.066 0.000 1.337 338 Q HN 0.593 nan 8.270 nan 0.000 0.418 339 S N 2.427 118.182 115.700 0.092 0.000 2.528 339 S HA 0.339 4.815 4.470 0.009 0.000 0.277 339 S C 0.693 175.142 174.600 -0.252 0.000 1.297 339 S CA 0.051 58.282 58.200 0.051 0.000 1.052 339 S CB 0.221 63.525 63.200 0.172 0.000 0.917 339 S HN 0.596 nan 8.310 nan 0.000 0.492 340 M N 4.415 123.698 119.600 -0.527 0.000 2.412 340 M HA 0.286 4.771 4.480 0.009 0.000 0.315 340 M C 0.952 176.874 176.300 -0.631 0.000 1.092 340 M CA 0.134 54.814 55.300 -1.033 0.000 0.974 340 M CB 0.192 32.157 32.600 -1.058 0.000 1.437 340 M HN 0.953 nan 8.290 nan 0.000 0.524 341 G N 0.624 109.224 108.800 -0.334 0.000 2.475 341 G HA2 -0.190 3.775 3.960 0.009 0.000 0.223 341 G HA3 -0.190 3.775 3.960 0.009 0.000 0.223 341 G C -0.438 174.323 174.900 -0.232 0.000 1.201 341 G CA -0.715 44.288 45.100 -0.161 0.000 0.962 341 G HN 0.204 nan 8.290 nan 0.000 0.586 342 T N 1.656 116.127 114.554 -0.139 0.000 2.806 342 T HA 0.595 4.950 4.350 0.009 0.000 0.290 342 T C 0.993 175.594 174.700 -0.165 0.000 0.966 342 T CA 0.667 62.675 62.100 -0.153 0.000 1.060 342 T CB 1.140 69.965 68.868 -0.070 0.000 0.927 342 T HN 1.401 nan 8.240 nan 0.000 0.485 343 G N 3.111 111.768 108.800 -0.238 0.000 2.572 343 G HA2 0.345 4.311 3.960 0.009 0.000 0.261 343 G HA3 0.345 4.311 3.960 0.009 0.000 0.261 343 G C -1.669 173.144 174.900 -0.146 0.000 1.197 343 G CA -1.480 43.485 45.100 -0.225 0.000 0.870 343 G HN 0.408 nan 8.290 nan 0.000 0.548 344 P HA -0.000 nan 4.420 nan 0.000 0.231 344 P C 0.555 177.798 177.300 -0.096 0.000 1.158 344 P CA 1.133 64.141 63.100 -0.154 0.000 0.763 344 P CB 0.232 31.684 31.700 -0.413 0.000 0.805 345 D N -3.096 117.244 120.400 -0.100 0.000 2.398 345 D HA 0.196 4.842 4.640 0.009 0.000 0.210 345 D C 1.458 177.772 176.300 0.024 0.000 1.094 345 D CA 0.231 54.215 54.000 -0.027 0.000 0.839 345 D CB -0.564 40.213 40.800 -0.039 0.000 0.963 345 D HN 0.120 nan 8.370 nan 0.000 0.506 346 G N 0.135 108.925 108.800 -0.017 0.000 2.241 346 G HA2 -0.283 3.682 3.960 0.009 0.000 0.244 346 G HA3 -0.283 3.682 3.960 0.009 0.000 0.244 346 G C 0.495 175.387 174.900 -0.013 0.000 0.998 346 G CA 0.364 45.486 45.100 0.037 0.000 0.621 346 G HN 0.875 nan 8.290 nan 0.000 0.519 347 S N 0.418 115.984 115.700 -0.224 0.000 2.693 347 S HA 0.732 5.208 4.470 0.009 0.000 0.276 347 S C -2.620 171.722 174.600 -0.430 0.000 1.192 347 S CA -1.369 56.538 58.200 -0.488 0.000 0.994 347 S CB 2.190 64.767 63.200 -1.038 0.000 1.012 347 S HN 0.077 nan 8.310 nan 0.000 0.550 348 P HA 0.126 nan 4.420 nan 0.000 0.261 348 P C -0.876 175.768 177.300 -1.093 0.000 1.183 348 P CA -0.109 62.538 63.100 -0.755 0.000 0.761 348 P CB 0.124 31.287 31.700 -0.894 0.000 0.785 349 L N 6.093 126.745 121.223 -0.953 0.000 2.292 349 L HA 0.527 4.872 4.340 0.009 0.000 0.284 349 L C -1.095 175.120 176.870 -1.092 0.000 1.065 349 L CA -0.070 54.242 54.840 -0.879 0.000 0.806 349 L CB -0.396 41.302 42.059 -0.601 0.000 1.175 349 L HN 0.138 nan 8.230 nan 0.000 0.431 350 F N 2.492 122.034 119.950 -0.679 0.000 2.561 350 F HA 0.774 5.307 4.527 0.009 0.000 0.321 350 F C 0.741 176.202 175.800 -0.565 0.000 1.065 350 F CA -0.816 56.778 58.000 -0.676 0.000 0.934 350 F CB 2.187 40.623 39.000 -0.940 0.000 1.215 350 F HN 0.545 nan 8.300 nan 0.000 0.471 351 G N 0.635 109.391 108.800 -0.074 0.000 2.626 351 G HA2 0.513 4.479 3.960 0.009 0.000 0.304 351 G HA3 0.513 4.479 3.960 0.009 0.000 0.304 351 G C -1.849 173.160 174.900 0.183 0.000 1.385 351 G CA -0.569 44.590 45.100 0.098 0.000 0.957 351 G HN 0.848 nan 8.290 nan 0.000 0.504 352 C N 3.188 122.595 119.300 0.178 0.000 2.493 352 C HA 0.867 5.333 4.460 0.009 0.000 0.326 352 C C -0.866 174.350 174.990 0.377 0.000 1.200 352 C CA -0.666 58.506 59.018 0.257 0.000 1.739 352 C CB 1.059 28.948 27.740 0.247 0.000 2.300 352 C HN 0.665 nan 8.230 nan 0.000 0.500 353 L N 5.995 127.442 121.223 0.373 0.000 2.439 353 L HA 0.717 5.063 4.340 0.009 0.000 0.270 353 L C -0.960 176.122 176.870 0.353 0.000 0.972 353 L CA -0.158 54.889 54.840 0.344 0.000 0.836 353 L CB 1.433 43.675 42.059 0.306 0.000 1.255 353 L HN 0.802 nan 8.230 nan 0.000 0.404 354 Y N 0.907 121.281 120.300 0.123 0.000 2.571 354 Y HA 0.686 5.240 4.550 0.008 0.000 0.341 354 Y C -0.895 175.050 175.900 0.075 0.000 1.076 354 Y CA -1.138 57.019 58.100 0.094 0.000 1.029 354 Y CB 1.146 39.630 38.460 0.040 0.000 1.308 354 Y HN 0.577 nan 8.280 nan 0.000 0.461 355 E N 2.074 122.352 120.200 0.130 0.000 2.316 355 E HA 0.593 4.949 4.350 0.009 0.000 0.275 355 E C -0.664 175.913 176.600 -0.039 0.000 1.029 355 E CA -0.334 56.073 56.400 0.011 0.000 0.871 355 E CB 1.274 31.033 29.700 0.098 0.000 1.022 355 E HN 0.793 nan 8.360 nan 0.000 0.418 356 A N 3.296 126.027 122.820 -0.149 0.000 2.486 356 A HA 0.407 4.732 4.320 0.009 0.000 0.289 356 A C 0.023 177.529 177.584 -0.131 0.000 1.176 356 A CA -0.749 51.229 52.037 -0.099 0.000 0.757 356 A CB 1.119 20.062 19.000 -0.095 0.000 1.337 356 A HN 0.803 nan 8.150 nan 0.000 0.423 357 N N 0.643 119.286 118.700 -0.095 0.000 2.696 357 N HA -0.214 4.532 4.740 0.009 0.000 0.271 357 N C -0.272 175.173 175.510 -0.108 0.000 0.997 357 N CA 1.478 54.477 53.050 -0.085 0.000 0.801 357 N CB -0.606 37.854 38.487 -0.046 0.000 0.913 357 N HN 0.897 nan 8.380 nan 0.000 0.557 358 D N 0.493 120.768 120.400 -0.208 0.000 2.803 358 D HA -0.258 4.388 4.640 0.009 0.000 0.233 358 D C -0.053 176.182 176.300 -0.109 0.000 1.182 358 D CA 1.604 55.458 54.000 -0.244 0.000 0.726 358 D CB -1.378 39.396 40.800 -0.043 0.000 0.987 358 D HN 0.631 nan 8.370 nan 0.000 0.412 359 Y N -1.964 118.327 120.300 -0.014 0.000 4.656 359 Y HA -0.331 4.224 4.550 0.009 0.000 0.221 359 Y C 1.807 177.708 175.900 0.001 0.000 1.045 359 Y CA 1.144 59.234 58.100 -0.017 0.000 1.926 359 Y CB -1.644 36.794 38.460 -0.037 0.000 1.618 359 Y HN 0.408 nan 8.280 nan 0.000 0.615 360 E N 1.422 121.667 120.200 0.075 0.000 2.208 360 E HA -0.109 4.247 4.350 0.009 0.000 0.193 360 E C 0.737 177.379 176.600 0.069 0.000 0.988 360 E CA 1.715 58.155 56.400 0.067 0.000 0.828 360 E CB 0.331 30.048 29.700 0.028 0.000 0.763 360 E HN 0.816 nan 8.360 nan 0.000 0.478 361 E N -1.357 118.862 120.200 0.032 0.000 2.456 361 E HA 0.515 4.870 4.350 0.009 0.000 0.278 361 E C -0.747 175.833 176.600 -0.034 0.000 1.034 361 E CA -0.779 55.630 56.400 0.015 0.000 0.846 361 E CB 1.004 30.684 29.700 -0.035 0.000 1.460 361 E HN -0.103 nan 8.360 nan 0.000 0.463 362 I N 1.295 121.833 120.570 -0.053 0.000 2.466 362 I HA 0.382 4.557 4.170 0.009 0.000 0.289 362 I C -0.991 174.978 176.117 -0.246 0.000 1.026 362 I CA -1.209 60.024 61.300 -0.112 0.000 1.078 362 I CB 2.094 40.149 38.000 0.091 0.000 1.249 362 I HN 0.318 nan 8.210 nan 0.000 0.429 363 V N 5.880 125.500 119.914 -0.489 0.000 2.667 363 V HA 0.379 4.504 4.120 0.009 0.000 0.308 363 V C -0.744 175.243 176.094 -0.178 0.000 1.048 363 V CA -0.718 61.319 62.300 -0.438 0.000 0.928 363 V CB 2.108 33.528 31.823 -0.672 0.000 1.004 363 V HN 0.477 nan 8.190 nan 0.000 0.444 364 F N 5.477 125.338 119.950 -0.149 0.000 2.375 364 F HA 0.697 5.230 4.527 0.009 0.000 0.361 364 F C -1.011 174.887 175.800 0.164 0.000 1.117 364 F CA -0.871 57.144 58.000 0.025 0.000 1.037 364 F CB 0.967 39.969 39.000 0.003 0.000 1.192 364 F HN 0.277 nan 8.300 nan 0.000 0.452 365 L N 7.279 128.289 121.223 -0.355 0.000 2.334 365 L HA 0.601 4.947 4.340 0.009 0.000 0.275 365 L C -0.802 175.679 176.870 -0.648 0.000 1.036 365 L CA -0.761 53.882 54.840 -0.328 0.000 0.807 365 L CB 1.622 43.730 42.059 0.082 0.000 1.231 365 L HN 0.847 nan 8.230 nan 0.000 0.438 366 M N 5.532 124.877 119.600 -0.424 0.000 2.224 366 M HA 0.543 5.029 4.480 0.009 0.000 0.281 366 M C -1.896 174.373 176.300 -0.051 0.000 1.025 366 M CA -0.412 54.684 55.300 -0.341 0.000 0.954 366 M CB 1.505 33.882 32.600 -0.372 0.000 1.639 366 M HN 0.516 nan 8.290 nan 0.000 0.461 367 F N 0.798 120.673 119.950 -0.126 0.000 2.923 367 F HA 0.920 5.453 4.527 0.010 0.000 0.323 367 F C -1.104 174.646 175.800 -0.084 0.000 1.189 367 F CA -0.571 57.371 58.000 -0.097 0.000 0.930 367 F CB 0.888 39.840 39.000 -0.079 0.000 1.414 367 F HN 0.543 nan 8.300 nan 0.000 0.496 368 T N -0.925 113.679 114.554 0.082 0.000 2.926 368 T HA 0.429 4.785 4.350 0.009 0.000 0.289 368 T C 0.303 175.117 174.700 0.189 0.000 1.054 368 T CA -0.531 61.496 62.100 -0.123 0.000 1.015 368 T CB 1.696 70.426 68.868 -0.231 0.000 1.167 368 T HN 0.947 nan 8.240 nan 0.000 0.526 369 L N 0.656 121.890 121.223 0.017 0.000 2.131 369 L HA 0.095 4.440 4.340 0.009 0.000 0.210 369 L C 2.514 179.462 176.870 0.130 0.000 1.092 369 L CA 1.830 56.816 54.840 0.243 0.000 0.759 369 L CB -0.839 41.260 42.059 0.067 0.000 0.903 369 L HN 0.859 nan 8.230 nan 0.000 0.435 370 K N -0.826 119.498 120.400 -0.126 0.000 2.002 370 K HA -0.223 4.102 4.320 0.009 0.000 0.209 370 K C 2.026 178.641 176.600 0.024 0.000 1.048 370 K CA 2.021 58.261 56.287 -0.078 0.000 0.930 370 K CB -0.140 32.251 32.500 -0.181 0.000 0.714 370 K HN 0.513 nan 8.250 nan 0.000 0.438 371 Q N -0.342 119.465 119.800 0.011 0.000 2.124 371 Q HA -0.132 4.213 4.340 0.009 0.000 0.202 371 Q C 2.013 177.920 176.000 -0.155 0.000 0.977 371 Q CA 1.518 57.304 55.803 -0.027 0.000 0.850 371 Q CB -0.096 28.649 28.738 0.011 0.000 0.901 371 Q HN 0.380 nan 8.270 nan 0.000 0.429 372 A N 0.334 123.034 122.820 -0.199 0.000 1.878 372 A HA 0.013 4.338 4.320 0.009 0.000 0.213 372 A C 0.555 177.501 177.584 -1.063 0.000 1.192 372 A CA 0.674 52.293 52.037 -0.696 0.000 0.619 372 A CB 0.155 18.745 19.000 -0.684 0.000 0.837 372 A HN 0.295 nan 8.150 nan 0.000 0.446 373 F N -0.054 119.968 119.950 0.121 0.000 2.523 373 F HA 0.316 4.849 4.527 0.009 0.000 0.322 373 F C -1.700 174.202 175.800 0.171 0.000 1.361 373 F CA -2.342 55.743 58.000 0.143 0.000 1.151 373 F CB 1.044 40.166 39.000 0.203 0.000 1.391 373 F HN 0.108 nan 8.300 nan 0.000 0.566 374 P HA -0.278 nan 4.420 nan 0.000 0.217 374 P C 1.406 178.836 177.300 0.217 0.000 1.148 374 P CA 1.864 65.073 63.100 0.181 0.000 0.834 374 P CB 0.366 32.121 31.700 0.092 0.000 0.783 375 A N -0.650 122.296 122.820 0.211 0.000 2.119 375 A HA -0.074 4.251 4.320 0.009 0.000 0.216 375 A C 2.016 179.739 177.584 0.232 0.000 1.152 375 A CA 1.144 53.293 52.037 0.186 0.000 0.708 375 A CB -0.698 18.392 19.000 0.151 0.000 0.805 375 A HN 0.087 nan 8.150 nan 0.000 0.460 376 E N -1.861 118.538 120.200 0.332 0.000 2.415 376 E HA 0.193 4.549 4.350 0.009 0.000 0.197 376 E C 0.474 177.381 176.600 0.511 0.000 1.007 376 E CA -0.273 56.370 56.400 0.405 0.000 0.890 376 E CB -0.144 29.831 29.700 0.459 0.000 0.891 376 E HN 0.724 nan 8.360 nan 0.000 0.496 377 Y N 0.000 120.467 120.300 0.278 0.000 2.660 377 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 377 Y CA 0.000 58.226 58.100 0.211 0.000 1.940 377 Y CB 0.000 38.552 38.460 0.153 0.000 1.050 377 Y HN 0.000 nan 8.280 nan 0.000 0.758