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 1vld_1_R DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 3.024 123.188 120.200 -0.060 0.000 2.289 2 E HA 0.331 4.671 4.350 -0.016 0.000 0.278 2 E C -0.927 175.567 176.600 -0.177 0.000 1.032 2 E CA 0.048 56.396 56.400 -0.087 0.000 0.854 2 E CB 1.148 30.782 29.700 -0.110 0.000 1.046 2 E HN 0.593 nan 8.360 nan 0.000 0.409 3 Q N 2.121 121.843 119.800 -0.129 0.000 2.297 3 Q HA 0.338 4.669 4.340 -0.016 0.000 0.269 3 Q C -1.133 174.623 176.000 -0.407 0.000 1.051 3 Q CA -0.859 54.769 55.803 -0.292 0.000 0.869 3 Q CB 1.665 30.238 28.738 -0.275 0.000 1.346 3 Q HN 0.537 nan 8.270 nan 0.000 0.457 4 Y N 0.174 120.240 120.300 -0.390 0.000 2.320 4 Y HA 0.409 4.950 4.550 -0.016 0.000 0.324 4 Y C -0.734 174.766 175.900 -0.667 0.000 1.190 4 Y CA -0.306 57.535 58.100 -0.431 0.000 1.215 4 Y CB 0.903 39.196 38.460 -0.278 0.000 1.221 4 Y HN 0.470 nan 8.280 nan 0.000 0.486 5 Y N 1.732 121.961 120.300 -0.117 0.000 2.588 5 Y HA 0.545 5.086 4.550 -0.016 0.000 0.343 5 Y C -0.552 175.314 175.900 -0.055 0.000 1.065 5 Y CA -1.294 56.797 58.100 -0.015 0.000 1.038 5 Y CB 2.210 40.696 38.460 0.044 0.000 1.297 5 Y HN 0.458 nan 8.280 nan 0.000 0.467 6 M N 2.183 121.935 119.600 0.254 0.000 2.386 6 M HA 0.760 5.231 4.480 -0.016 0.000 0.293 6 M C -2.282 174.138 176.300 0.200 0.000 1.120 6 M CA -0.763 54.684 55.300 0.246 0.000 0.909 6 M CB 1.663 34.434 32.600 0.286 0.000 1.661 6 M HN 0.467 nan 8.290 nan 0.000 0.452 7 V N 5.835 125.849 119.914 0.167 0.000 2.487 7 V HA 0.555 4.665 4.120 -0.016 0.000 0.298 7 V C -0.552 175.551 176.094 0.015 0.000 1.028 7 V CA -0.556 61.795 62.300 0.084 0.000 0.860 7 V CB 1.846 33.718 31.823 0.082 0.000 0.991 7 V HN 0.761 nan 8.190 nan 0.000 0.427 8 I N 3.415 123.910 120.570 -0.124 0.000 2.406 8 I HA 0.381 4.542 4.170 -0.016 0.000 0.290 8 I C -0.591 175.513 176.117 -0.022 0.000 0.999 8 I CA -0.383 60.819 61.300 -0.163 0.000 1.124 8 I CB 1.888 39.731 38.000 -0.262 0.000 1.289 8 I HN 0.516 nan 8.210 nan 0.000 0.441 9 D N 6.303 126.687 120.400 -0.028 0.000 2.456 9 D HA 0.156 4.787 4.640 -0.016 0.000 0.219 9 D C 1.030 177.352 176.300 0.037 0.000 1.126 9 D CA -0.238 53.783 54.000 0.034 0.000 0.890 9 D CB 1.446 42.271 40.800 0.042 0.000 1.025 9 D HN 0.262 nan 8.370 nan 0.000 0.511 10 V N 3.836 123.792 119.914 0.069 0.000 2.370 10 V HA -0.303 3.807 4.120 -0.016 0.000 0.252 10 V C 2.478 178.592 176.094 0.034 0.000 1.068 10 V CA 2.215 64.546 62.300 0.052 0.000 1.061 10 V CB -0.698 31.139 31.823 0.023 0.000 0.656 10 V HN 0.659 nan 8.190 nan 0.000 0.455 11 A N -0.763 122.064 122.820 0.011 0.000 2.070 11 A HA -0.177 4.133 4.320 -0.016 0.000 0.220 11 A C 2.178 179.795 177.584 0.055 0.000 1.159 11 A CA 1.540 53.585 52.037 0.013 0.000 0.656 11 A CB -0.311 18.699 19.000 0.017 0.000 0.800 11 A HN 0.590 nan 8.150 nan 0.000 0.453 12 K N -1.643 118.797 120.400 0.066 0.000 2.358 12 K HA 0.142 4.452 4.320 -0.016 0.000 0.197 12 K C -0.097 176.560 176.600 0.095 0.000 1.025 12 K CA -0.321 56.018 56.287 0.087 0.000 1.104 12 K CB 0.050 32.608 32.500 0.097 0.000 0.855 12 K HN 0.390 nan 8.250 nan 0.000 0.531 13 C N 2.584 121.952 119.300 0.113 0.000 2.593 13 C HA 0.060 4.511 4.460 -0.016 0.000 0.409 13 C C 1.404 176.525 174.990 0.220 0.000 1.304 13 C CA -0.050 59.051 59.018 0.140 0.000 2.007 13 C CB 0.000 27.860 27.740 0.199 0.000 2.614 13 C HN 0.571 nan 8.230 nan 0.000 0.585 14 Q N 1.592 121.438 119.800 0.077 0.000 2.149 14 Q HA 0.209 4.539 4.340 -0.016 0.000 0.221 14 Q C 0.185 176.022 176.000 -0.271 0.000 0.807 14 Q CA 0.159 55.985 55.803 0.038 0.000 1.000 14 Q CB 0.061 28.831 28.738 0.053 0.000 1.157 14 Q HN 0.743 nan 8.270 nan 0.000 0.487 15 D N 0.338 120.470 120.400 -0.445 0.000 2.772 15 D HA -0.211 4.420 4.640 -0.016 0.000 0.233 15 D C 0.541 176.697 176.300 -0.240 0.000 1.143 15 D CA 1.058 54.730 54.000 -0.547 0.000 0.700 15 D CB -1.379 38.669 40.800 -1.253 0.000 1.076 15 D HN 0.681 nan 8.370 nan 0.000 0.430 16 C N -1.473 117.758 119.300 -0.116 0.000 2.500 16 C HA 0.212 4.663 4.460 -0.016 0.000 0.273 16 C C 1.393 176.377 174.990 -0.010 0.000 1.428 16 C CA 0.253 59.241 59.018 -0.050 0.000 1.766 16 C CB -0.907 26.818 27.740 -0.025 0.000 1.817 16 C HN 0.615 nan 8.230 nan 0.000 0.543 17 N N 1.347 120.055 118.700 0.013 0.000 2.776 17 N HA -0.174 4.557 4.740 -0.016 0.000 0.249 17 N C -0.001 175.560 175.510 0.086 0.000 1.111 17 N CA 0.786 53.892 53.050 0.095 0.000 0.711 17 N CB -1.390 37.186 38.487 0.148 0.000 1.065 17 N HN 0.641 nan 8.380 nan 0.000 0.556 18 N N 0.335 119.067 118.700 0.054 0.000 2.244 18 N HA -0.025 4.706 4.740 -0.016 0.000 0.183 18 N C 1.793 177.330 175.510 0.046 0.000 1.016 18 N CA 1.463 54.529 53.050 0.025 0.000 0.866 18 N CB -0.234 38.255 38.487 0.004 0.000 0.980 18 N HN 0.507 nan 8.380 nan 0.000 0.430 19 C N 0.203 119.570 119.300 0.111 0.000 2.491 19 C HA -0.051 4.400 4.460 -0.016 0.000 0.283 19 C C 2.341 177.422 174.990 0.152 0.000 1.238 19 C CA -0.126 58.963 59.018 0.119 0.000 1.735 19 C CB -1.607 26.256 27.740 0.204 0.000 2.080 19 C HN 0.345 nan 8.230 nan 0.000 0.463 20 F N 1.873 121.835 119.950 0.019 0.000 2.048 20 F HA -0.280 4.238 4.527 -0.016 0.000 0.296 20 F C 2.380 178.157 175.800 -0.038 0.000 1.109 20 F CA 2.305 60.303 58.000 -0.003 0.000 1.214 20 F CB -1.001 37.997 39.000 -0.003 0.000 0.963 20 F HN 0.114 nan 8.300 nan 0.000 0.491 21 M N 0.633 120.141 119.600 -0.154 0.000 2.267 21 M HA -0.034 4.436 4.480 -0.016 0.000 0.263 21 M C 2.310 178.503 176.300 -0.178 0.000 1.063 21 M CA 1.601 56.734 55.300 -0.279 0.000 1.090 21 M CB -1.271 31.224 32.600 -0.175 0.000 1.392 21 M HN 0.249 nan 8.290 nan 0.000 0.422 22 G N -1.282 107.468 108.800 -0.083 0.000 2.404 22 G HA2 -0.205 3.746 3.960 -0.016 0.000 0.215 22 G HA3 -0.205 3.746 3.960 -0.016 0.000 0.215 22 G C 1.624 176.466 174.900 -0.097 0.000 1.174 22 G CA 0.964 46.020 45.100 -0.073 0.000 0.780 22 G HN 0.508 nan 8.290 nan 0.000 0.537 23 C N 0.606 119.886 119.300 -0.033 0.000 2.413 23 C HA -0.049 4.402 4.460 -0.016 0.000 0.278 23 C C 3.066 177.973 174.990 -0.137 0.000 1.224 23 C CA 1.291 60.316 59.018 0.011 0.000 1.732 23 C CB -0.849 26.972 27.740 0.134 0.000 2.050 23 C HN 0.471 nan 8.230 nan 0.000 0.463 24 M N 0.362 119.832 119.600 -0.216 0.000 2.116 24 M HA -0.235 4.236 4.480 -0.016 0.000 0.255 24 M C 1.750 177.916 176.300 -0.224 0.000 1.075 24 M CA 2.383 57.516 55.300 -0.280 0.000 1.087 24 M CB -1.078 31.286 32.600 -0.393 0.000 1.340 24 M HN 0.494 nan 8.290 nan 0.000 0.402 25 D N -0.012 120.266 120.400 -0.202 0.000 2.219 25 D HA -0.184 4.447 4.640 -0.016 0.000 0.205 25 D C 1.827 178.031 176.300 -0.160 0.000 0.970 25 D CA 1.263 55.167 54.000 -0.161 0.000 0.851 25 D CB 0.157 40.879 40.800 -0.131 0.000 0.943 25 D HN 0.281 nan 8.370 nan 0.000 0.488 26 E N -1.169 118.889 120.200 -0.237 0.000 2.102 26 E HA -0.045 4.295 4.350 -0.016 0.000 0.190 26 E C 1.398 177.835 176.600 -0.271 0.000 0.971 26 E CA 1.088 57.298 56.400 -0.317 0.000 0.821 26 E CB 0.045 29.377 29.700 -0.613 0.000 0.777 26 E HN 0.443 nan 8.360 nan 0.000 0.460 27 H N -1.009 118.054 119.070 -0.011 0.000 2.750 27 H HA 0.171 4.717 4.556 -0.016 0.000 0.263 27 H C 1.444 176.659 175.328 -0.187 0.000 0.964 27 H CA 0.429 56.441 56.048 -0.060 0.000 1.205 27 H CB 0.460 30.077 29.762 -0.241 0.000 1.454 27 H HN 0.145 nan 8.280 nan 0.000 0.503 28 E N 1.589 121.707 120.200 -0.138 0.000 2.072 28 E HA -0.056 4.285 4.350 -0.016 0.000 0.191 28 E C 1.581 178.095 176.600 -0.144 0.000 0.985 28 E CA 0.583 56.881 56.400 -0.171 0.000 0.801 28 E CB 0.116 29.697 29.700 -0.199 0.000 0.750 28 E HN 0.354 nan 8.360 nan 0.000 0.452 29 L N 0.926 122.064 121.223 -0.142 0.000 2.728 29 L HA 0.156 4.487 4.340 -0.016 0.000 0.238 29 L C -0.109 176.645 176.870 -0.193 0.000 1.143 29 L CA -0.088 54.663 54.840 -0.147 0.000 0.937 29 L CB 0.237 42.218 42.059 -0.130 0.000 1.225 29 L HN -0.078 nan 8.230 nan 0.000 0.507 30 N N 0.181 118.742 118.700 -0.232 0.000 2.328 30 N HA 0.406 5.137 4.740 -0.016 0.000 0.299 30 N C -1.025 174.166 175.510 -0.532 0.000 1.179 30 N CA -0.425 52.356 53.050 -0.448 0.000 0.793 30 N CB 1.950 40.109 38.487 -0.545 0.000 1.366 30 N HN -0.012 nan 8.380 nan 0.000 0.493 31 E N 0.054 119.784 120.200 -0.783 0.000 2.266 31 E HA 0.393 4.734 4.350 -0.016 0.000 0.268 31 E C -1.135 174.957 176.600 -0.846 0.000 0.879 31 E CA -0.521 55.542 56.400 -0.563 0.000 0.762 31 E CB 1.926 31.447 29.700 -0.298 0.000 1.199 31 E HN 0.414 nan 8.360 nan 0.000 0.422 32 W N 3.768 125.044 121.300 -0.041 0.000 2.485 32 W HA 0.324 4.975 4.660 -0.016 0.000 0.297 32 W C -2.350 174.240 176.519 0.119 0.000 0.999 32 W CA -2.047 55.266 57.345 -0.054 0.000 1.512 32 W CB 1.122 30.401 29.460 -0.303 0.000 1.322 32 W HN 0.302 nan 8.180 nan 0.000 0.419 33 P HA 0.020 nan 4.420 nan 0.000 0.260 33 P C 1.027 178.490 177.300 0.272 0.000 1.172 33 P CA 1.860 65.082 63.100 0.204 0.000 0.760 33 P CB 0.616 32.395 31.700 0.132 0.000 0.773 34 G N 1.677 110.560 108.800 0.138 0.000 2.217 34 G HA2 -0.332 3.618 3.960 -0.016 0.000 0.246 34 G HA3 -0.332 3.618 3.960 -0.016 0.000 0.246 34 G C 0.468 175.259 174.900 -0.182 0.000 0.990 34 G CA 0.060 45.137 45.100 -0.038 0.000 0.627 34 G HN 0.493 nan 8.290 nan 0.000 0.522 35 Y N -0.307 120.081 120.300 0.147 0.000 2.697 35 Y HA 0.584 5.125 4.550 -0.015 0.000 0.268 35 Y C 1.390 177.352 175.900 0.103 0.000 1.092 35 Y CA 0.980 59.161 58.100 0.136 0.000 1.304 35 Y CB 0.738 39.292 38.460 0.158 0.000 1.446 35 Y HN 0.441 nan 8.280 nan 0.000 0.491 36 T N -0.427 114.321 114.554 0.325 0.000 2.893 36 T HA 0.675 5.016 4.350 -0.016 0.000 0.337 36 T C -1.465 173.355 174.700 0.200 0.000 1.587 36 T CA -0.344 61.886 62.100 0.216 0.000 1.066 36 T CB 0.666 69.660 68.868 0.210 0.000 1.414 36 T HN 0.331 nan 8.240 nan 0.000 0.488 37 A N 2.250 125.149 122.820 0.132 0.000 2.259 37 A HA 0.760 5.071 4.320 -0.016 0.000 0.278 37 A C 0.856 178.502 177.584 0.105 0.000 1.107 37 A CA 0.103 52.180 52.037 0.068 0.000 0.828 37 A CB 0.026 19.040 19.000 0.024 0.000 1.111 37 A HN 1.745 nan 8.150 nan 0.000 0.498 38 S N 0.742 116.450 115.700 0.014 0.000 2.563 38 S HA 0.224 4.684 4.470 -0.016 0.000 0.284 38 S C 0.365 174.981 174.600 0.025 0.000 1.331 38 S CA -0.068 58.130 58.200 -0.004 0.000 1.047 38 S CB -0.093 63.057 63.200 -0.084 0.000 0.859 38 S HN 0.840 nan 8.310 nan 0.000 0.514 39 M N 2.203 121.776 119.600 -0.045 0.000 2.243 39 M HA 0.148 4.618 4.480 -0.016 0.000 0.341 39 M C 0.149 176.315 176.300 -0.224 0.000 1.130 39 M CA -0.182 55.022 55.300 -0.160 0.000 1.162 39 M CB 0.648 32.877 32.600 -0.618 0.000 1.497 39 M HN 0.933 nan 8.290 nan 0.000 0.456 40 Q N 3.686 123.280 119.800 -0.343 0.000 2.267 40 Q HA 0.262 4.592 4.340 -0.016 0.000 0.255 40 Q C -0.931 174.791 176.000 -0.463 0.000 0.923 40 Q CA -0.476 55.029 55.803 -0.496 0.000 0.925 40 Q CB 0.909 29.144 28.738 -0.839 0.000 1.195 40 Q HN 0.700 nan 8.270 nan 0.000 0.417 41 R N 2.085 122.424 120.500 -0.269 0.000 2.458 41 R HA 0.139 4.469 4.340 -0.016 0.000 0.303 41 R C 0.759 176.998 176.300 -0.103 0.000 1.013 41 R CA 1.260 57.259 56.100 -0.168 0.000 1.026 41 R CB 0.227 30.458 30.300 -0.116 0.000 0.948 41 R HN 1.053 nan 8.270 nan 0.000 0.417 42 G N 1.523 110.313 108.800 -0.018 0.000 2.284 42 G HA2 -0.221 3.729 3.960 -0.016 0.000 0.201 42 G HA3 -0.221 3.729 3.960 -0.016 0.000 0.201 42 G C -0.027 174.942 174.900 0.116 0.000 0.998 42 G CA -0.570 44.578 45.100 0.081 0.000 0.651 42 G HN 0.716 nan 8.290 nan 0.000 0.489 43 H N 0.633 119.623 119.070 -0.132 0.000 2.707 43 H HA 0.491 5.038 4.556 -0.016 0.000 0.359 43 H C 0.475 175.524 175.328 -0.464 0.000 1.113 43 H CA -0.198 55.581 56.048 -0.448 0.000 1.422 43 H CB 0.585 30.189 29.762 -0.263 0.000 1.443 43 H HN 0.101 nan 8.280 nan 0.000 0.591 44 R N 3.003 123.017 120.500 -0.811 0.000 2.868 44 R HA -0.002 4.328 4.340 -0.016 0.000 0.289 44 R C -0.003 176.316 176.300 0.032 0.000 1.443 44 R CA -0.382 55.513 56.100 -0.343 0.000 1.651 44 R CB 0.289 30.426 30.300 -0.271 0.000 1.242 44 R HN 0.693 nan 8.270 nan 0.000 0.621 45 W N 0.700 121.958 121.300 -0.070 0.000 2.325 45 W HA -0.133 4.518 4.660 -0.016 0.000 0.299 45 W C 0.903 177.479 176.519 0.096 0.000 1.215 45 W CA 0.600 57.992 57.345 0.079 0.000 1.244 45 W CB -0.086 29.427 29.460 0.087 0.000 1.140 45 W HN 0.226 nan 8.180 nan 0.000 0.523 46 M N 1.604 121.382 119.600 0.297 0.000 2.044 46 M HA 0.233 4.704 4.480 -0.016 0.000 0.333 46 M C -0.859 175.451 176.300 0.016 0.000 1.004 46 M CA -0.298 55.117 55.300 0.190 0.000 0.954 46 M CB 0.377 33.116 32.600 0.231 0.000 1.468 46 M HN -0.242 nan 8.290 nan 0.000 0.414 47 N N 6.005 124.735 118.700 0.050 0.000 2.546 47 N HA 0.322 5.053 4.740 -0.016 0.000 0.238 47 N C -1.451 174.056 175.510 -0.006 0.000 0.984 47 N CA -0.234 52.804 53.050 -0.019 0.000 0.935 47 N CB 0.403 38.938 38.487 0.079 0.000 1.122 47 N HN 0.816 nan 8.380 nan 0.000 0.510 48 I N 2.880 123.420 120.570 -0.050 0.000 2.294 48 I HA 0.090 4.251 4.170 -0.016 0.000 0.295 48 I C 0.718 176.867 176.117 0.053 0.000 1.098 48 I CA -0.378 60.928 61.300 0.009 0.000 1.277 48 I CB 0.319 38.319 38.000 -0.000 0.000 1.434 48 I HN 0.160 nan 8.210 nan 0.000 0.498 49 E N 7.171 127.404 120.200 0.054 0.000 2.354 49 E HA 0.298 4.639 4.350 -0.016 0.000 0.269 49 E C -0.244 176.575 176.600 0.365 0.000 1.036 49 E CA -0.170 56.325 56.400 0.158 0.000 0.876 49 E CB 1.058 30.814 29.700 0.094 0.000 1.009 49 E HN 0.469 nan 8.360 nan 0.000 0.416 50 R N 2.260 122.983 120.500 0.372 0.000 2.494 50 R HA 0.524 4.854 4.340 -0.016 0.000 0.305 50 R C 0.137 176.544 176.300 0.177 0.000 0.959 50 R CA -0.683 55.642 56.100 0.376 0.000 0.864 50 R CB 2.317 32.825 30.300 0.347 0.000 1.159 50 R HN 0.279 nan 8.270 nan 0.000 0.446 51 R N 2.201 122.690 120.500 -0.018 0.000 2.522 51 R HA 0.198 4.529 4.340 -0.016 0.000 0.283 51 R C -1.169 174.992 176.300 -0.231 0.000 1.074 51 R CA -0.442 55.524 56.100 -0.224 0.000 0.925 51 R CB 1.904 31.819 30.300 -0.640 0.000 1.205 51 R HN 0.683 nan 8.270 nan 0.000 0.436 52 E N 3.488 123.596 120.200 -0.153 0.000 2.231 52 E HA 0.368 4.708 4.350 -0.016 0.000 0.277 52 E C -0.647 175.879 176.600 -0.122 0.000 0.999 52 E CA -0.718 55.612 56.400 -0.115 0.000 0.827 52 E CB 1.868 31.534 29.700 -0.057 0.000 1.101 52 E HN 0.345 nan 8.360 nan 0.000 0.393 53 R N 1.118 121.566 120.500 -0.087 0.000 2.670 53 R HA 0.619 4.950 4.340 -0.016 0.000 0.289 53 R C 0.023 176.275 176.300 -0.080 0.000 0.965 53 R CA -0.449 55.581 56.100 -0.116 0.000 0.899 53 R CB 1.991 32.227 30.300 -0.108 0.000 1.173 53 R HN 0.791 nan 8.270 nan 0.000 0.456 54 G N 0.969 109.666 108.800 -0.171 0.000 2.741 54 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.222 54 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.222 54 G C -0.611 174.261 174.900 -0.046 0.000 1.364 54 G CA -0.310 44.718 45.100 -0.121 0.000 0.866 54 G HN 0.773 nan 8.290 nan 0.000 0.555 55 T N -2.762 111.776 114.554 -0.026 0.000 2.876 55 T HA 0.590 4.930 4.350 -0.016 0.000 0.289 55 T C -0.155 174.560 174.700 0.026 0.000 1.014 55 T CA 0.018 62.124 62.100 0.009 0.000 0.986 55 T CB 2.012 70.880 68.868 0.001 0.000 1.021 55 T HN 1.714 nan 8.240 nan 0.000 0.458 56 Y N 4.744 125.015 120.300 -0.049 0.000 2.903 56 Y HA 0.235 4.775 4.550 -0.016 0.000 0.338 56 Y C -1.273 174.581 175.900 -0.077 0.000 1.265 56 Y CA -0.896 57.169 58.100 -0.058 0.000 1.532 56 Y CB 0.737 39.170 38.460 -0.044 0.000 1.293 56 Y HN 0.530 nan 8.280 nan 0.000 0.609 57 P HA 0.119 nan 4.420 nan 0.000 0.261 57 P C -0.555 176.436 177.300 -0.515 0.000 1.268 57 P CA 0.514 62.915 63.100 -1.165 0.000 0.833 57 P CB 0.374 31.238 31.700 -1.394 0.000 1.231 58 R N 1.336 121.632 120.500 -0.340 0.000 3.472 58 R HA 0.229 4.560 4.340 -0.016 0.000 0.322 58 R C -0.004 176.246 176.300 -0.083 0.000 1.330 58 R CA -0.293 55.661 56.100 -0.243 0.000 1.387 58 R CB -0.144 29.994 30.300 -0.271 0.000 1.446 58 R HN 0.365 nan 8.270 nan 0.000 0.628 59 N N -0.386 118.278 118.700 -0.059 0.000 2.483 59 N HA 0.391 5.121 4.740 -0.016 0.000 0.285 59 N C -0.784 174.737 175.510 0.018 0.000 1.210 59 N CA -0.776 52.298 53.050 0.039 0.000 0.931 59 N CB 1.198 39.704 38.487 0.032 0.000 1.220 59 N HN 0.003 nan 8.380 nan 0.000 0.542 60 D N -1.021 119.412 120.400 0.054 0.000 2.759 60 D HA 0.520 5.151 4.640 -0.016 0.000 0.321 60 D C -1.234 175.046 176.300 -0.033 0.000 1.267 60 D CA -0.651 53.348 54.000 -0.002 0.000 0.933 60 D CB 1.025 41.810 40.800 -0.026 0.000 1.431 60 D HN 0.656 nan 8.370 nan 0.000 0.504 61 I N -0.526 119.986 120.570 -0.096 0.000 2.785 61 I HA 0.406 4.567 4.170 -0.016 0.000 0.293 61 I C -2.013 173.882 176.117 -0.370 0.000 1.446 61 I CA -0.547 60.623 61.300 -0.217 0.000 1.028 61 I CB 1.793 39.671 38.000 -0.203 0.000 1.349 61 I HN 0.414 nan 8.210 nan 0.000 0.438 62 N N 4.904 123.321 118.700 -0.471 0.000 2.455 62 N HA 0.550 5.281 4.740 -0.016 0.000 0.278 62 N C -2.003 173.217 175.510 -0.483 0.000 1.291 62 N CA -0.415 52.377 53.050 -0.430 0.000 0.780 62 N CB 2.201 40.621 38.487 -0.111 0.000 1.520 62 N HN 0.408 nan 8.380 nan 0.000 0.486 63 Y N -0.349 120.065 120.300 0.190 0.000 2.536 63 Y HA 0.484 5.024 4.550 -0.017 0.000 0.347 63 Y C 0.242 176.148 175.900 0.011 0.000 1.000 63 Y CA -0.963 57.234 58.100 0.161 0.000 1.051 63 Y CB 2.273 40.785 38.460 0.086 0.000 1.259 63 Y HN 0.192 nan 8.280 nan 0.000 0.468 64 R N 2.931 123.411 120.500 -0.032 0.000 2.407 64 R HA 0.437 4.768 4.340 -0.016 0.000 0.298 64 R C -3.211 173.036 176.300 -0.088 0.000 1.166 64 R CA -1.945 53.980 56.100 -0.291 0.000 1.006 64 R CB 1.146 30.814 30.300 -1.053 0.000 1.145 64 R HN 0.329 nan 8.270 nan 0.000 0.538 65 P HA 0.040 nan 4.420 nan 0.000 0.266 65 P C -1.088 176.327 177.300 0.192 0.000 1.215 65 P CA 0.401 63.576 63.100 0.124 0.000 0.763 65 P CB 1.006 32.776 31.700 0.116 0.000 0.806 66 T N 6.367 121.003 114.554 0.137 0.000 3.060 66 T HA 0.340 4.680 4.350 -0.016 0.000 0.367 66 T C -2.210 172.584 174.700 0.156 0.000 1.229 66 T CA -1.407 60.784 62.100 0.152 0.000 1.104 66 T CB 0.936 69.835 68.868 0.053 0.000 1.083 66 T HN 0.292 nan 8.240 nan 0.000 0.524 67 P HA 0.379 nan 4.420 nan 0.000 0.346 67 P C -0.090 177.280 177.300 0.117 0.000 1.306 67 P CA -0.646 62.557 63.100 0.171 0.000 0.778 67 P CB 0.839 32.650 31.700 0.185 0.000 1.710 68 C N 0.562 119.934 119.300 0.120 0.000 2.536 68 C HA 0.254 4.704 4.460 -0.016 0.000 0.396 68 C C 2.215 177.242 174.990 0.062 0.000 1.279 68 C CA -0.431 58.590 59.018 0.004 0.000 2.148 68 C CB -1.171 26.459 27.740 -0.184 0.000 2.584 68 C HN 0.341 nan 8.230 nan 0.000 0.579 69 M N 2.274 121.794 119.600 -0.132 0.000 2.419 69 M HA 0.034 4.505 4.480 -0.016 0.000 0.264 69 M C 1.043 177.344 176.300 0.001 0.000 1.082 69 M CA 1.022 56.221 55.300 -0.168 0.000 1.119 69 M CB -1.498 30.784 32.600 -0.529 0.000 1.398 69 M HN 0.943 nan 8.290 nan 0.000 0.453 70 H N -0.873 118.128 119.070 -0.116 0.000 2.690 70 H HA -0.142 4.404 4.556 -0.016 0.000 0.309 70 H C 0.421 175.704 175.328 -0.075 0.000 1.138 70 H CA 0.391 56.388 56.048 -0.084 0.000 1.142 70 H CB -2.336 27.384 29.762 -0.071 0.000 1.410 70 H HN 0.571 nan 8.280 nan 0.000 0.409 71 C N -1.249 118.049 119.300 -0.002 0.000 2.634 71 C HA 0.010 4.460 4.460 -0.016 0.000 0.417 71 C C 2.141 177.149 174.990 0.031 0.000 1.334 71 C CA -0.293 58.733 59.018 0.012 0.000 1.829 71 C CB 0.639 28.403 27.740 0.041 0.000 2.665 71 C HN 0.662 nan 8.230 nan 0.000 0.614 72 E N 0.708 120.933 120.200 0.041 0.000 2.204 72 E HA -0.179 4.161 4.350 -0.016 0.000 0.195 72 E C 0.994 177.621 176.600 0.045 0.000 0.990 72 E CA 1.027 57.455 56.400 0.046 0.000 0.821 72 E CB -0.071 29.669 29.700 0.068 0.000 0.750 72 E HN 0.799 nan 8.360 nan 0.000 0.477 73 N N 0.306 119.035 118.700 0.049 0.000 2.914 73 N HA 0.243 4.973 4.740 -0.016 0.000 0.304 73 N C -1.183 174.353 175.510 0.043 0.000 1.727 73 N CA -0.407 52.669 53.050 0.045 0.000 0.986 73 N CB 0.520 39.036 38.487 0.049 0.000 1.297 73 N HN -0.041 nan 8.380 nan 0.000 0.490 74 A N 1.884 124.724 122.820 0.032 0.000 2.515 74 A HA 0.164 4.475 4.320 -0.016 0.000 0.263 74 A C -1.474 176.121 177.584 0.019 0.000 1.096 74 A CA -0.811 51.239 52.037 0.023 0.000 0.769 74 A CB 0.270 19.267 19.000 -0.004 0.000 1.040 74 A HN 0.441 nan 8.150 nan 0.000 0.505 75 P HA -0.132 nan 4.420 nan 0.000 0.217 75 P C 1.392 178.693 177.300 0.000 0.000 1.150 75 P CA 1.689 64.794 63.100 0.009 0.000 0.832 75 P CB -0.111 31.591 31.700 0.003 0.000 0.787 76 C N -3.056 116.240 119.300 -0.006 0.000 2.468 76 C HA 0.071 4.521 4.460 -0.016 0.000 0.277 76 C C 2.524 177.510 174.990 -0.006 0.000 1.400 76 C CA -0.194 58.817 59.018 -0.013 0.000 1.770 76 C CB -1.668 26.056 27.740 -0.028 0.000 1.905 76 C HN 0.058 nan 8.230 nan 0.000 0.519 77 V N 2.081 121.993 119.914 -0.004 0.000 2.379 77 V HA -0.070 4.040 4.120 -0.016 0.000 0.245 77 V C 3.069 179.174 176.094 0.019 0.000 1.044 77 V CA 2.131 64.438 62.300 0.011 0.000 1.036 77 V CB -1.297 30.534 31.823 0.014 0.000 0.664 77 V HN 0.586 nan 8.190 nan 0.000 0.453 78 A N -0.195 122.634 122.820 0.015 0.000 1.933 78 A HA -0.173 4.138 4.320 -0.016 0.000 0.218 78 A C 1.923 179.513 177.584 0.011 0.000 1.175 78 A CA 1.608 53.654 52.037 0.014 0.000 0.628 78 A CB -0.229 18.778 19.000 0.012 0.000 0.814 78 A HN 0.564 nan 8.150 nan 0.000 0.444 79 K N -0.985 119.420 120.400 0.007 0.000 2.726 79 K HA 0.223 4.534 4.320 -0.016 0.000 0.209 79 K C 1.037 177.641 176.600 0.007 0.000 1.082 79 K CA 0.393 56.683 56.287 0.005 0.000 1.081 79 K CB 0.629 33.128 32.500 -0.002 0.000 0.830 79 K HN 0.333 nan 8.250 nan 0.000 0.470 80 G N 1.159 109.967 108.800 0.013 0.000 2.744 80 G HA2 -0.138 3.812 3.960 -0.016 0.000 0.211 80 G HA3 -0.138 3.812 3.960 -0.016 0.000 0.211 80 G C 0.684 175.599 174.900 0.026 0.000 1.146 80 G CA -0.148 44.964 45.100 0.019 0.000 0.787 80 G HN 0.439 nan 8.290 nan 0.000 0.534 81 N N -0.487 118.227 118.700 0.023 0.000 2.754 81 N HA -0.205 4.526 4.740 -0.016 0.000 0.248 81 N C 1.353 176.880 175.510 0.027 0.000 1.093 81 N CA 1.526 54.589 53.050 0.022 0.000 0.699 81 N CB -1.398 37.101 38.487 0.019 0.000 1.016 81 N HN 1.165 nan 8.380 nan 0.000 0.552 82 G N -1.949 106.873 108.800 0.036 0.000 2.176 82 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.253 82 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.253 82 G C 0.981 175.918 174.900 0.062 0.000 0.979 82 G CA 1.199 46.325 45.100 0.043 0.000 0.641 82 G HN 1.198 nan 8.290 nan 0.000 0.530 83 A N -0.909 121.947 122.820 0.060 0.000 2.072 83 A HA 0.627 4.937 4.320 -0.016 0.000 0.216 83 A C 1.022 178.660 177.584 0.090 0.000 1.156 83 A CA 1.668 53.746 52.037 0.068 0.000 0.701 83 A CB 0.346 19.378 19.000 0.053 0.000 0.816 83 A HN 1.116 nan 8.150 nan 0.000 0.458 84 V N 0.494 120.459 119.914 0.085 0.000 2.588 84 V HA 0.524 4.635 4.120 -0.016 0.000 0.304 84 V C -0.758 175.407 176.094 0.118 0.000 1.042 84 V CA -0.826 61.505 62.300 0.051 0.000 0.877 84 V CB 1.071 32.883 31.823 -0.019 0.000 0.996 84 V HN 0.461 nan 8.190 nan 0.000 0.425 85 Y N 1.473 121.762 120.300 -0.019 0.000 2.602 85 Y HA 0.809 5.349 4.550 -0.015 0.000 0.342 85 Y C -0.471 175.429 175.900 0.001 0.000 1.029 85 Y CA -1.404 56.691 58.100 -0.009 0.000 1.080 85 Y CB 1.663 40.117 38.460 -0.011 0.000 1.284 85 Y HN 0.588 nan 8.280 nan 0.000 0.485 86 Q N 2.457 122.329 119.800 0.120 0.000 2.312 86 Q HA 0.516 4.846 4.340 -0.016 0.000 0.263 86 Q C -1.038 175.048 176.000 0.142 0.000 0.995 86 Q CA -0.906 54.925 55.803 0.046 0.000 0.853 86 Q CB 1.448 30.215 28.738 0.048 0.000 1.300 86 Q HN 0.894 nan 8.270 nan 0.000 0.448 87 R N 2.056 122.615 120.500 0.099 0.000 2.607 87 R HA 0.195 4.525 4.340 -0.016 0.000 0.261 87 R C 0.577 176.927 176.300 0.084 0.000 1.051 87 R CA -0.541 55.643 56.100 0.140 0.000 1.110 87 R CB 0.673 31.061 30.300 0.148 0.000 1.158 87 R HN 0.753 nan 8.270 nan 0.000 0.543 88 E N 0.930 121.173 120.200 0.072 0.000 2.153 88 E HA -0.185 4.156 4.350 -0.016 0.000 0.194 88 E C 0.553 177.153 176.600 -0.001 0.000 0.988 88 E CA 1.522 57.942 56.400 0.033 0.000 0.811 88 E CB 0.035 29.751 29.700 0.026 0.000 0.746 88 E HN 0.555 nan 8.360 nan 0.000 0.466 89 D N -1.185 119.217 120.400 0.003 0.000 2.324 89 D HA 0.040 4.671 4.640 -0.016 0.000 0.235 89 D C 1.202 177.476 176.300 -0.044 0.000 1.095 89 D CA 0.714 54.669 54.000 -0.075 0.000 0.871 89 D CB 0.270 41.016 40.800 -0.091 0.000 0.906 89 D HN 0.221 nan 8.370 nan 0.000 0.522 90 G N 0.222 109.018 108.800 -0.008 0.000 2.241 90 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.244 90 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.244 90 G C 0.262 175.191 174.900 0.048 0.000 0.998 90 G CA 0.013 45.101 45.100 -0.019 0.000 0.621 90 G HN 0.438 nan 8.290 nan 0.000 0.519 91 I N 1.849 122.476 120.570 0.095 0.000 2.598 91 I HA 0.263 4.423 4.170 -0.016 0.000 0.284 91 I C 0.680 176.877 176.117 0.133 0.000 1.140 91 I CA -0.155 61.231 61.300 0.142 0.000 1.420 91 I CB 1.155 39.215 38.000 0.100 0.000 1.387 91 I HN -0.088 nan 8.210 nan 0.000 0.553 92 V N 8.343 128.417 119.914 0.267 0.000 2.364 92 V HA 0.353 4.464 4.120 -0.016 0.000 0.272 92 V C 0.190 176.146 176.094 -0.229 0.000 1.036 92 V CA -0.335 61.912 62.300 -0.088 0.000 0.880 92 V CB 1.050 32.764 31.823 -0.180 0.000 0.991 92 V HN 0.458 nan 8.190 nan 0.000 0.460 93 L N 5.838 126.781 121.223 -0.467 0.000 2.362 93 L HA 0.615 4.946 4.340 -0.016 0.000 0.271 93 L C -0.419 176.177 176.870 -0.456 0.000 1.002 93 L CA -0.671 53.871 54.840 -0.495 0.000 0.818 93 L CB 2.446 44.143 42.059 -0.603 0.000 1.298 93 L HN 0.437 nan 8.230 nan 0.000 0.420 94 I N 2.033 122.463 120.570 -0.232 0.000 2.371 94 I HA 0.071 4.232 4.170 -0.016 0.000 0.290 94 I C 0.243 176.364 176.117 0.007 0.000 1.028 94 I CA -0.215 61.024 61.300 -0.102 0.000 1.345 94 I CB 1.044 38.981 38.000 -0.105 0.000 1.407 94 I HN 0.559 nan 8.210 nan 0.000 0.501 95 D N 9.404 129.876 120.400 0.119 0.000 2.346 95 D HA 0.071 4.702 4.640 -0.016 0.000 0.260 95 D C -1.654 174.686 176.300 0.067 0.000 1.252 95 D CA -1.620 52.473 54.000 0.154 0.000 0.895 95 D CB 1.569 42.455 40.800 0.144 0.000 1.097 95 D HN 0.236 nan 8.370 nan 0.000 0.489 96 P HA -0.155 nan 4.420 nan 0.000 0.216 96 P C 0.906 178.219 177.300 0.021 0.000 1.150 96 P CA 1.111 64.230 63.100 0.031 0.000 0.843 96 P CB 0.484 32.212 31.700 0.048 0.000 0.787 97 E N -0.444 119.772 120.200 0.026 0.000 2.045 97 E HA -0.010 4.331 4.350 -0.016 0.000 0.190 97 E C 1.843 178.458 176.600 0.025 0.000 0.968 97 E CA 0.850 57.261 56.400 0.019 0.000 0.813 97 E CB -0.682 29.026 29.700 0.013 0.000 0.780 97 E HN 0.269 nan 8.360 nan 0.000 0.455 98 K N 0.950 121.367 120.400 0.028 0.000 2.218 98 K HA -0.081 4.230 4.320 -0.016 0.000 0.205 98 K C 1.749 178.376 176.600 0.045 0.000 1.046 98 K CA 1.137 57.444 56.287 0.033 0.000 0.933 98 K CB -0.060 32.460 32.500 0.033 0.000 0.728 98 K HN 0.016 nan 8.250 nan 0.000 0.454 99 A N 1.278 124.126 122.820 0.048 0.000 2.275 99 A HA 0.027 4.337 4.320 -0.016 0.000 0.212 99 A C 0.130 177.760 177.584 0.077 0.000 1.201 99 A CA 0.011 52.086 52.037 0.062 0.000 0.843 99 A CB 0.031 19.061 19.000 0.050 0.000 0.873 99 A HN 0.090 nan 8.150 nan 0.000 0.492 100 K N -0.339 120.094 120.400 0.055 0.000 2.412 100 K HA 0.344 4.654 4.320 -0.016 0.000 0.281 100 K C 1.132 177.809 176.600 0.129 0.000 1.027 100 K CA 0.739 57.060 56.287 0.057 0.000 0.989 100 K CB 0.263 32.781 32.500 0.030 0.000 0.935 100 K HN 0.531 nan 8.250 nan 0.000 0.475 101 G N 2.690 111.631 108.800 0.235 0.000 2.176 101 G HA2 -0.294 3.657 3.960 -0.016 0.000 0.253 101 G HA3 -0.294 3.657 3.960 -0.016 0.000 0.253 101 G C -0.232 174.847 174.900 0.297 0.000 0.979 101 G CA -0.053 45.224 45.100 0.296 0.000 0.641 101 G HN 0.564 nan 8.290 nan 0.000 0.530 102 K N 0.689 121.290 120.400 0.335 0.000 2.356 102 K HA 0.372 4.683 4.320 -0.016 0.000 0.243 102 K C 1.075 177.819 176.600 0.241 0.000 1.072 102 K CA -0.534 55.879 56.287 0.210 0.000 1.014 102 K CB 0.894 33.477 32.500 0.139 0.000 1.523 102 K HN 0.177 nan 8.250 nan 0.000 0.455 103 K N 1.186 121.525 120.400 -0.102 0.000 2.288 103 K HA -0.129 4.182 4.320 -0.016 0.000 0.201 103 K C 0.736 177.253 176.600 -0.138 0.000 1.048 103 K CA 1.107 57.156 56.287 -0.396 0.000 0.956 103 K CB 0.255 32.236 32.500 -0.865 0.000 0.746 103 K HN 0.356 nan 8.250 nan 0.000 0.461 104 E N 1.114 121.266 120.200 -0.080 0.000 2.338 104 E HA -0.118 4.222 4.350 -0.016 0.000 0.197 104 E C 1.574 178.163 176.600 -0.018 0.000 1.007 104 E CA 0.584 56.952 56.400 -0.054 0.000 0.849 104 E CB -0.242 29.434 29.700 -0.040 0.000 0.774 104 E HN 0.223 nan 8.360 nan 0.000 0.506 105 L N 0.241 121.479 121.223 0.024 0.000 2.187 105 L HA -0.167 4.164 4.340 -0.016 0.000 0.213 105 L C 2.029 178.902 176.870 0.005 0.000 1.100 105 L CA 0.850 55.707 54.840 0.027 0.000 0.765 105 L CB -0.398 41.699 42.059 0.062 0.000 0.904 105 L HN 0.244 nan 8.230 nan 0.000 0.437 106 L N -0.650 120.578 121.223 0.008 0.000 2.131 106 L HA -0.218 4.113 4.340 -0.016 0.000 0.210 106 L C 1.813 178.651 176.870 -0.054 0.000 1.092 106 L CA 1.039 55.862 54.840 -0.029 0.000 0.759 106 L CB -0.621 41.419 42.059 -0.031 0.000 0.903 106 L HN 0.337 nan 8.230 nan 0.000 0.435 107 D N -0.579 119.791 120.400 -0.049 0.000 2.347 107 D HA -0.087 4.544 4.640 -0.016 0.000 0.215 107 D C 2.054 178.326 176.300 -0.046 0.000 0.976 107 D CA 1.515 55.483 54.000 -0.053 0.000 0.884 107 D CB 0.112 40.880 40.800 -0.053 0.000 0.915 107 D HN 0.429 nan 8.370 nan 0.000 0.526 108 T N -2.212 112.320 114.554 -0.037 0.000 3.118 108 T HA 0.004 4.345 4.350 -0.016 0.000 0.260 108 T C 1.066 175.746 174.700 -0.033 0.000 1.139 108 T CA -0.237 61.845 62.100 -0.031 0.000 1.085 108 T CB -0.373 68.483 68.868 -0.020 0.000 0.934 108 T HN -0.028 nan 8.240 nan 0.000 0.518 109 C N 3.168 122.444 119.300 -0.040 0.000 2.285 109 C HA 0.521 4.972 4.460 -0.016 0.000 0.335 109 C C -1.057 173.893 174.990 -0.067 0.000 1.267 109 C CA -1.578 57.423 59.018 -0.027 0.000 1.762 109 C CB 1.031 28.759 27.740 -0.020 0.000 2.365 109 C HN 0.380 nan 8.230 nan 0.000 0.527 110 P HA 0.037 nan 4.420 nan 0.000 0.227 110 P C 0.316 177.389 177.300 -0.379 0.000 1.161 110 P CA 1.083 64.010 63.100 -0.288 0.000 0.788 110 P CB 0.080 31.526 31.700 -0.423 0.000 0.822 111 Y N -0.994 119.283 120.300 -0.038 0.000 2.503 111 Y HA 0.312 4.853 4.550 -0.016 0.000 0.278 111 Y C 1.748 177.619 175.900 -0.048 0.000 1.111 111 Y CA 0.571 58.652 58.100 -0.032 0.000 1.270 111 Y CB -0.511 37.937 38.460 -0.020 0.000 1.063 111 Y HN -0.081 nan 8.280 nan 0.000 0.548 112 G N 0.855 109.679 108.800 0.041 0.000 2.256 112 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.272 112 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.272 112 G C 0.618 175.460 174.900 -0.096 0.000 1.076 112 G CA 0.493 45.555 45.100 -0.063 0.000 0.882 112 G HN 0.541 nan 8.290 nan 0.000 0.497 113 V N -2.478 117.413 119.914 -0.039 0.000 3.650 113 V HA 0.546 4.657 4.120 -0.016 0.000 0.271 113 V C 1.383 177.450 176.094 -0.044 0.000 1.281 113 V CA 1.231 63.535 62.300 0.007 0.000 1.120 113 V CB -0.380 31.463 31.823 0.032 0.000 0.856 113 V HN 0.763 nan 8.190 nan 0.000 0.443 114 M N 0.203 119.696 119.600 -0.180 0.000 2.363 114 M HA 0.681 5.151 4.480 -0.016 0.000 0.343 114 M C -1.335 174.777 176.300 -0.313 0.000 1.165 114 M CA -0.561 54.649 55.300 -0.150 0.000 1.046 114 M CB 1.280 33.813 32.600 -0.111 0.000 1.648 114 M HN 0.031 nan 8.290 nan 0.000 0.452 115 Y N 0.814 121.038 120.300 -0.128 0.000 2.468 115 Y HA 0.422 4.963 4.550 -0.016 0.000 0.342 115 Y C -0.880 174.989 175.900 -0.052 0.000 1.021 115 Y CA -0.734 57.210 58.100 -0.260 0.000 1.079 115 Y CB 1.607 39.501 38.460 -0.943 0.000 1.226 115 Y HN 0.729 nan 8.280 nan 0.000 0.460 116 W N 5.367 126.692 121.300 0.042 0.000 2.358 116 W HA 0.197 4.848 4.660 -0.016 0.000 0.307 116 W C -0.681 176.067 176.519 0.383 0.000 1.203 116 W CA -0.469 56.979 57.345 0.172 0.000 1.279 116 W CB 0.937 30.459 29.460 0.104 0.000 1.264 116 W HN 0.550 nan 8.180 nan 0.000 0.474 117 N N 4.863 123.411 118.700 -0.253 0.000 2.406 117 N HA -0.049 4.681 4.740 -0.016 0.000 0.251 117 N C 0.961 176.180 175.510 -0.486 0.000 1.069 117 N CA 0.332 53.279 53.050 -0.172 0.000 0.947 117 N CB 1.041 39.456 38.487 -0.118 0.000 1.111 117 N HN 0.461 nan 8.380 nan 0.000 0.497 118 E N 2.856 122.985 120.200 -0.119 0.000 2.051 118 E HA -0.223 4.118 4.350 -0.016 0.000 0.192 118 E C 1.099 177.688 176.600 -0.019 0.000 0.991 118 E CA 1.152 57.577 56.400 0.042 0.000 0.799 118 E CB 0.070 29.860 29.700 0.151 0.000 0.748 118 E HN 0.785 nan 8.360 nan 0.000 0.449 119 E N 0.563 120.732 120.200 -0.053 0.000 2.077 119 E HA -0.169 4.172 4.350 -0.016 0.000 0.193 119 E C 1.466 178.023 176.600 -0.073 0.000 0.989 119 E CA 0.945 57.317 56.400 -0.046 0.000 0.800 119 E CB 0.215 29.883 29.700 -0.053 0.000 0.746 119 E HN 0.053 nan 8.360 nan 0.000 0.452 120 E N 0.679 120.801 120.200 -0.131 0.000 2.478 120 E HA -0.017 4.323 4.350 -0.016 0.000 0.194 120 E C -0.145 176.330 176.600 -0.208 0.000 1.045 120 E CA 0.032 56.349 56.400 -0.139 0.000 0.868 120 E CB -0.042 29.581 29.700 -0.129 0.000 0.885 120 E HN 0.276 nan 8.360 nan 0.000 0.505 121 N N 0.618 119.132 118.700 -0.310 0.000 2.667 121 N HA -0.186 4.545 4.740 -0.016 0.000 0.263 121 N C -0.775 174.359 175.510 -0.625 0.000 1.038 121 N CA 0.744 53.584 53.050 -0.350 0.000 0.749 121 N CB -1.028 37.488 38.487 0.049 0.000 0.892 121 N HN 0.077 nan 8.380 nan 0.000 0.546 122 V N -1.014 118.181 119.914 -1.197 0.000 3.236 122 V HA 0.679 4.789 4.120 -0.016 0.000 0.287 122 V C -1.155 174.599 176.094 -0.567 0.000 1.491 122 V CA -0.414 61.481 62.300 -0.676 0.000 1.037 122 V CB 2.074 33.752 31.823 -0.242 0.000 1.160 122 V HN 0.422 nan 8.190 nan 0.000 0.453 123 A N 3.843 126.606 122.820 -0.095 0.000 2.363 123 A HA 0.812 5.122 4.320 -0.016 0.000 0.270 123 A C -0.344 177.226 177.584 -0.023 0.000 1.121 123 A CA -0.192 51.881 52.037 0.060 0.000 0.800 123 A CB 0.556 19.642 19.000 0.142 0.000 1.052 123 A HN 0.817 nan 8.150 nan 0.000 0.493 124 Q N 0.469 120.271 119.800 0.003 0.000 2.451 124 Q HA 0.662 4.992 4.340 -0.016 0.000 0.281 124 Q C -1.049 174.743 176.000 -0.346 0.000 1.099 124 Q CA -0.969 54.766 55.803 -0.112 0.000 0.806 124 Q CB 2.712 31.567 28.738 0.196 0.000 1.419 124 Q HN 0.859 nan 8.270 nan 0.000 0.427 125 K N -1.799 118.053 120.400 -0.913 0.000 2.842 125 K HA 0.292 4.602 4.320 -0.016 0.000 0.293 125 K C -1.296 174.594 176.600 -1.183 0.000 1.068 125 K CA -0.797 54.885 56.287 -1.008 0.000 0.827 125 K CB 0.019 32.279 32.500 -0.400 0.000 1.524 125 K HN 0.605 nan 8.250 nan 0.000 0.368 126 C N 2.159 121.115 119.300 -0.574 0.000 2.334 126 C HA 0.116 4.567 4.460 -0.016 0.000 0.395 126 C C 1.533 176.437 174.990 -0.144 0.000 1.507 126 C CA 1.198 60.101 59.018 -0.191 0.000 1.494 126 C CB -1.154 26.630 27.740 0.073 0.000 2.509 126 C HN 0.765 nan 8.230 nan 0.000 0.599 127 T N 2.429 116.951 114.554 -0.052 0.000 3.010 127 T HA 0.124 4.464 4.350 -0.016 0.000 0.257 127 T C 0.971 175.724 174.700 0.089 0.000 1.020 127 T CA 0.354 62.480 62.100 0.043 0.000 0.938 127 T CB -0.205 68.686 68.868 0.038 0.000 1.049 127 T HN 0.983 nan 8.240 nan 0.000 0.522 128 M N 1.295 120.920 119.600 0.042 0.000 2.461 128 M HA -0.231 4.239 4.480 -0.016 0.000 0.203 128 M C -0.047 176.128 176.300 -0.208 0.000 0.428 128 M CA 0.240 55.455 55.300 -0.141 0.000 0.509 128 M CB -2.169 30.229 32.600 -0.336 0.000 1.851 128 M HN 0.666 nan 8.290 nan 0.000 0.834 129 C N -0.666 118.568 119.300 -0.110 0.000 3.139 129 C HA -0.177 4.274 4.460 -0.016 0.000 0.246 129 C C 2.031 176.754 174.990 -0.445 0.000 1.420 129 C CA 0.530 59.370 59.018 -0.298 0.000 2.166 129 C CB -3.063 24.341 27.740 -0.560 0.000 1.420 129 C HN 0.895 nan 8.230 nan 0.000 0.484 130 A N 1.331 124.051 122.820 -0.167 0.000 1.940 130 A HA -0.208 4.103 4.320 -0.016 0.000 0.219 130 A C 2.125 179.553 177.584 -0.260 0.000 1.176 130 A CA 1.960 53.962 52.037 -0.058 0.000 0.631 130 A CB -0.645 18.523 19.000 0.281 0.000 0.814 130 A HN 1.033 nan 8.150 nan 0.000 0.446 131 H N -0.658 117.893 119.070 -0.864 0.000 2.456 131 H HA -0.018 4.529 4.556 -0.016 0.000 0.296 131 H C 1.757 176.642 175.328 -0.739 0.000 1.079 131 H CA 1.522 56.771 56.048 -1.331 0.000 1.322 131 H CB -0.614 28.119 29.762 -1.714 0.000 1.388 131 H HN 0.469 nan 8.280 nan 0.000 0.538 132 L N 0.289 120.756 121.223 -1.261 0.000 2.127 132 L HA 0.001 4.331 4.340 -0.016 0.000 0.203 132 L C 2.862 179.497 176.870 -0.392 0.000 1.080 132 L CA 0.307 54.561 54.840 -0.977 0.000 0.768 132 L CB -0.172 41.048 42.059 -1.398 0.000 0.924 132 L HN 0.150 nan 8.230 nan 0.000 0.444 133 L N -0.297 120.728 121.223 -0.331 0.000 2.191 133 L HA -0.187 4.144 4.340 -0.016 0.000 0.212 133 L C 1.286 178.171 176.870 0.025 0.000 1.103 133 L CA 0.851 55.629 54.840 -0.104 0.000 0.769 133 L CB -0.423 41.518 42.059 -0.198 0.000 0.908 133 L HN 0.291 nan 8.230 nan 0.000 0.438 134 D N -0.753 119.641 120.400 -0.010 0.000 2.328 134 D HA 0.009 4.640 4.640 -0.016 0.000 0.226 134 D C 0.168 176.500 176.300 0.053 0.000 1.066 134 D CA 0.533 54.583 54.000 0.082 0.000 0.861 134 D CB 0.180 41.086 40.800 0.176 0.000 0.912 134 D HN 0.150 nan 8.370 nan 0.000 0.521 135 D N 0.772 121.176 120.400 0.007 0.000 2.481 135 D HA 0.060 4.691 4.640 -0.016 0.000 0.246 135 D C 1.072 177.414 176.300 0.069 0.000 1.109 135 D CA -0.327 53.689 54.000 0.028 0.000 0.845 135 D CB 1.532 42.318 40.800 -0.023 0.000 1.160 135 D HN -0.264 nan 8.370 nan 0.000 0.534 136 E N 1.512 121.749 120.200 0.063 0.000 2.085 136 E HA -0.125 4.216 4.350 -0.016 0.000 0.194 136 E C 1.595 178.226 176.600 0.052 0.000 0.994 136 E CA 0.882 57.314 56.400 0.053 0.000 0.801 136 E CB 0.101 29.826 29.700 0.041 0.000 0.743 136 E HN 0.428 nan 8.360 nan 0.000 0.453 137 S N 0.331 116.070 115.700 0.065 0.000 2.407 137 S HA -0.174 4.286 4.470 -0.016 0.000 0.235 137 S C 0.689 175.359 174.600 0.116 0.000 1.036 137 S CA 0.510 58.754 58.200 0.072 0.000 1.013 137 S CB -0.352 62.894 63.200 0.077 0.000 0.820 137 S HN 0.449 nan 8.310 nan 0.000 0.476 138 W N 2.593 123.828 121.300 -0.109 0.000 2.510 138 W HA 0.401 5.051 4.660 -0.016 0.000 0.388 138 W C 1.062 177.496 176.519 -0.141 0.000 1.092 138 W CA -0.676 56.573 57.345 -0.160 0.000 1.562 138 W CB -0.007 29.313 29.460 -0.234 0.000 1.603 138 W HN 0.240 nan 8.180 nan 0.000 0.396 139 A N 6.604 129.183 122.820 -0.401 0.000 1.940 139 A HA -0.163 4.148 4.320 -0.016 0.000 0.219 139 A C -0.379 176.844 177.584 -0.602 0.000 1.176 139 A CA 1.284 53.077 52.037 -0.408 0.000 0.631 139 A CB -1.559 17.262 19.000 -0.297 0.000 0.814 139 A HN 0.494 nan 8.150 nan 0.000 0.446 140 P HA -0.118 nan 4.420 nan 0.000 0.219 140 P C 0.043 176.999 177.300 -0.573 0.000 1.146 140 P CA 1.029 63.563 63.100 -0.943 0.000 0.808 140 P CB -0.114 30.628 31.700 -1.597 0.000 0.779 141 K N -1.291 118.760 120.400 -0.582 0.000 3.016 141 K HA -0.194 4.116 4.320 -0.016 0.000 0.262 141 K C 0.298 176.897 176.600 -0.001 0.000 1.043 141 K CA 0.727 56.945 56.287 -0.116 0.000 0.761 141 K CB -1.920 30.571 32.500 -0.016 0.000 1.230 141 K HN 0.424 nan 8.250 nan 0.000 0.485 142 M N -3.579 115.969 119.600 -0.087 0.000 2.622 142 M HA 0.560 5.031 4.480 -0.016 0.000 0.276 142 M C -3.057 173.066 176.300 -0.295 0.000 1.265 142 M CA -2.512 52.593 55.300 -0.325 0.000 0.850 142 M CB 2.247 34.751 32.600 -0.161 0.000 1.720 142 M HN -0.360 nan 8.290 nan 0.000 0.465 143 P HA 0.218 nan 4.420 nan 0.000 0.271 143 P C 0.078 177.235 177.300 -0.239 0.000 1.244 143 P CA -0.383 62.427 63.100 -0.483 0.000 0.793 143 P CB 0.480 31.827 31.700 -0.588 0.000 0.984 144 R N 0.330 120.702 120.500 -0.213 0.000 2.075 144 R HA -0.084 4.247 4.340 -0.016 0.000 0.232 144 R C 2.056 178.294 176.300 -0.103 0.000 1.126 144 R CA 1.506 57.547 56.100 -0.098 0.000 0.963 144 R CB -1.982 28.230 30.300 -0.147 0.000 0.858 144 R HN 0.583 nan 8.270 nan 0.000 0.435 145 C N 0.659 119.831 119.300 -0.214 0.000 2.418 145 C HA -0.041 4.410 4.460 -0.016 0.000 0.280 145 C C 2.842 177.551 174.990 -0.467 0.000 1.223 145 C CA 0.569 59.398 59.018 -0.315 0.000 1.736 145 C CB -1.513 25.918 27.740 -0.514 0.000 2.056 145 C HN 0.496 nan 8.230 nan 0.000 0.459 146 A N -0.029 122.342 122.820 -0.749 0.000 1.958 146 A HA -0.311 4.000 4.320 -0.016 0.000 0.221 146 A C 2.222 179.749 177.584 -0.094 0.000 1.178 146 A CA 2.326 54.065 52.037 -0.497 0.000 0.642 146 A CB -1.294 17.514 19.000 -0.320 0.000 0.816 146 A HN 0.884 nan 8.150 nan 0.000 0.453 147 H N -1.269 117.705 119.070 -0.159 0.000 2.436 147 H HA -0.024 4.522 4.556 -0.015 0.000 0.294 147 H C 1.600 176.891 175.328 -0.062 0.000 1.048 147 H CA 1.254 57.258 56.048 -0.074 0.000 1.353 147 H CB 0.131 29.898 29.762 0.008 0.000 1.414 147 H HN 0.453 nan 8.280 nan 0.000 0.536 148 N N 0.225 118.875 118.700 -0.083 0.000 2.409 148 N HA -0.056 4.674 4.740 -0.016 0.000 0.179 148 N C 0.358 175.804 175.510 -0.107 0.000 1.032 148 N CA 0.061 53.041 53.050 -0.116 0.000 0.898 148 N CB -0.273 38.187 38.487 -0.046 0.000 0.971 148 N HN 0.158 nan 8.380 nan 0.000 0.441 149 C N -0.130 119.137 119.300 -0.054 0.000 2.597 149 C HA 0.215 4.666 4.460 -0.016 0.000 0.412 149 C C 1.844 176.718 174.990 -0.193 0.000 1.348 149 C CA 0.304 59.305 59.018 -0.029 0.000 1.769 149 C CB -0.218 27.574 27.740 0.087 0.000 2.641 149 C HN 0.570 nan 8.230 nan 0.000 0.612 150 G N 1.582 110.267 108.800 -0.192 0.000 3.274 150 G HA2 0.137 4.088 3.960 -0.016 0.000 0.250 150 G HA3 0.137 4.088 3.960 -0.016 0.000 0.250 150 G C 0.833 175.547 174.900 -0.310 0.000 1.024 150 G CA 0.114 45.050 45.100 -0.273 0.000 0.840 150 G HN 0.687 nan 8.290 nan 0.000 0.522 151 S N 0.605 116.173 115.700 -0.221 0.000 2.650 151 S HA 0.258 4.719 4.470 -0.016 0.000 0.240 151 S C 0.218 174.925 174.600 0.178 0.000 1.007 151 S CA -0.694 57.520 58.200 0.022 0.000 0.984 151 S CB -0.151 63.093 63.200 0.072 0.000 0.910 151 S HN 0.369 nan 8.310 nan 0.000 0.509 152 F N 0.167 120.152 119.950 0.058 0.000 2.969 152 F HA -0.212 4.307 4.527 -0.014 0.000 0.273 152 F C 0.998 176.822 175.800 0.040 0.000 0.986 152 F CA -0.191 57.846 58.000 0.062 0.000 0.926 152 F CB -2.368 36.660 39.000 0.046 0.000 0.887 152 F HN 0.096 nan 8.300 nan 0.000 0.816 153 V N -1.903 118.060 119.914 0.081 0.000 2.825 153 V HA -0.045 4.065 4.120 -0.016 0.000 0.246 153 V C 0.859 176.868 176.094 -0.142 0.000 1.068 153 V CA 0.983 63.238 62.300 -0.076 0.000 1.088 153 V CB -0.110 31.553 31.823 -0.267 0.000 0.733 153 V HN 0.331 nan 8.190 nan 0.000 0.468 154 Y N 0.405 120.757 120.300 0.086 0.000 2.334 154 Y HA 0.555 5.096 4.550 -0.016 0.000 0.328 154 Y C 0.343 176.317 175.900 0.124 0.000 1.130 154 Y CA -0.592 57.566 58.100 0.096 0.000 1.163 154 Y CB 1.011 39.523 38.460 0.086 0.000 1.207 154 Y HN 0.069 nan 8.280 nan 0.000 0.471 155 E N 3.484 123.868 120.200 0.307 0.000 2.325 155 E HA 0.255 4.595 4.350 -0.016 0.000 0.248 155 E C -1.994 174.772 176.600 0.277 0.000 0.912 155 E CA -0.568 55.974 56.400 0.237 0.000 0.782 155 E CB 0.601 30.389 29.700 0.147 0.000 1.264 155 E HN 0.523 nan 8.360 nan 0.000 0.417 156 F N 6.306 126.336 119.950 0.135 0.000 2.404 156 F HA 0.456 4.973 4.527 -0.016 0.000 0.354 156 F C -1.510 174.370 175.800 0.134 0.000 1.122 156 F CA -0.618 57.453 58.000 0.118 0.000 1.080 156 F CB 0.415 39.448 39.000 0.055 0.000 1.131 156 F HN 0.340 nan 8.300 nan 0.000 0.471 157 L N 3.502 124.495 121.223 -0.383 0.000 2.359 157 L HA 0.615 4.946 4.340 -0.016 0.000 0.256 157 L C -1.223 175.524 176.870 -0.204 0.000 1.026 157 L CA -1.458 53.263 54.840 -0.199 0.000 0.828 157 L CB 1.646 43.678 42.059 -0.045 0.000 1.406 157 L HN 0.487 nan 8.230 nan 0.000 0.413 158 K N 0.142 120.504 120.400 -0.063 0.000 2.559 158 K HA 0.716 5.027 4.320 -0.016 0.000 0.249 158 K C -1.134 175.445 176.600 -0.035 0.000 0.958 158 K CA -0.059 56.176 56.287 -0.086 0.000 0.901 158 K CB 1.438 33.837 32.500 -0.169 0.000 1.124 158 K HN 0.938 nan 8.250 nan 0.000 0.437 159 T N 0.538 115.123 114.554 0.051 0.000 2.647 159 T HA 0.388 4.729 4.350 -0.016 0.000 0.295 159 T C -0.776 173.964 174.700 0.067 0.000 1.126 159 T CA -0.401 61.709 62.100 0.016 0.000 1.040 159 T CB 1.116 69.956 68.868 -0.047 0.000 1.472 159 T HN 0.607 nan 8.240 nan 0.000 0.500 160 T N 0.645 115.200 114.554 0.003 0.000 2.882 160 T HA 0.439 4.779 4.350 -0.016 0.000 0.287 160 T C -1.972 172.725 174.700 -0.004 0.000 1.014 160 T CA -1.247 60.863 62.100 0.016 0.000 1.049 160 T CB 0.758 69.618 68.868 -0.013 0.000 1.001 160 T HN 0.309 nan 8.240 nan 0.000 0.525 161 P HA -0.032 nan 4.420 nan 0.000 0.220 161 P C 1.144 178.409 177.300 -0.059 0.000 1.148 161 P CA 0.845 63.969 63.100 0.039 0.000 0.803 161 P CB 0.105 31.862 31.700 0.095 0.000 0.782 162 E N -0.194 119.977 120.200 -0.047 0.000 2.047 162 E HA -0.106 4.234 4.350 -0.016 0.000 0.191 162 E C 2.170 178.711 176.600 -0.099 0.000 0.987 162 E CA 1.520 57.885 56.400 -0.058 0.000 0.799 162 E CB -1.276 28.403 29.700 -0.036 0.000 0.752 162 E HN 0.108 nan 8.360 nan 0.000 0.449 163 A N 0.301 123.053 122.820 -0.113 0.000 1.972 163 A HA -0.165 4.146 4.320 -0.016 0.000 0.219 163 A C 2.133 179.587 177.584 -0.216 0.000 1.169 163 A CA 1.691 53.647 52.037 -0.136 0.000 0.635 163 A CB -0.423 18.508 19.000 -0.115 0.000 0.810 163 A HN 0.242 nan 8.150 nan 0.000 0.446 164 M N -0.101 119.299 119.600 -0.333 0.000 2.200 164 M HA 0.121 4.592 4.480 -0.016 0.000 0.265 164 M C 2.109 178.181 176.300 -0.380 0.000 1.066 164 M CA 1.458 56.452 55.300 -0.510 0.000 1.127 164 M CB -0.527 31.468 32.600 -1.008 0.000 1.379 164 M HN 0.348 nan 8.290 nan 0.000 0.420 165 A N -0.184 122.487 122.820 -0.248 0.000 1.933 165 A HA -0.207 4.103 4.320 -0.016 0.000 0.218 165 A C 2.245 179.744 177.584 -0.143 0.000 1.175 165 A CA 1.988 53.929 52.037 -0.161 0.000 0.628 165 A CB -0.783 18.167 19.000 -0.083 0.000 0.814 165 A HN 0.592 nan 8.150 nan 0.000 0.444 166 K N -0.186 120.133 120.400 -0.135 0.000 2.057 166 K HA -0.142 4.168 4.320 -0.016 0.000 0.206 166 K C 2.130 178.660 176.600 -0.118 0.000 1.050 166 K CA 1.675 57.899 56.287 -0.104 0.000 0.935 166 K CB -0.179 32.268 32.500 -0.087 0.000 0.715 166 K HN 0.409 nan 8.250 nan 0.000 0.439 167 K N 0.310 120.611 120.400 -0.164 0.000 2.148 167 K HA -0.073 4.237 4.320 -0.016 0.000 0.204 167 K C 1.833 178.324 176.600 -0.180 0.000 1.050 167 K CA 0.940 57.129 56.287 -0.164 0.000 0.942 167 K CB 0.167 32.547 32.500 -0.200 0.000 0.724 167 K HN -0.008 nan 8.250 nan 0.000 0.446 168 V N 1.234 120.999 119.914 -0.250 0.000 2.358 168 V HA -0.222 3.889 4.120 -0.016 0.000 0.246 168 V C 2.261 178.294 176.094 -0.102 0.000 1.047 168 V CA 2.094 64.250 62.300 -0.240 0.000 1.035 168 V CB -0.362 31.281 31.823 -0.300 0.000 0.658 168 V HN 0.454 nan 8.190 nan 0.000 0.452 169 E N 0.039 120.191 120.200 -0.081 0.000 2.072 169 E HA -0.216 4.125 4.350 -0.016 0.000 0.190 169 E C 2.189 178.773 176.600 -0.028 0.000 0.982 169 E CA 1.266 57.644 56.400 -0.037 0.000 0.803 169 E CB -0.038 29.642 29.700 -0.033 0.000 0.755 169 E HN 0.695 nan 8.360 nan 0.000 0.453 170 E N 0.282 120.458 120.200 -0.040 0.000 2.077 170 E HA -0.192 4.148 4.350 -0.016 0.000 0.193 170 E C 1.678 178.270 176.600 -0.013 0.000 0.989 170 E CA 1.252 57.636 56.400 -0.027 0.000 0.800 170 E CB 0.011 29.690 29.700 -0.035 0.000 0.746 170 E HN 0.338 nan 8.360 nan 0.000 0.452 171 E N -0.682 119.507 120.200 -0.019 0.000 2.479 171 E HA 0.096 4.436 4.350 -0.016 0.000 0.193 171 E C 0.637 177.256 176.600 0.032 0.000 1.049 171 E CA 0.226 56.630 56.400 0.005 0.000 0.870 171 E CB 0.784 30.482 29.700 -0.004 0.000 0.944 171 E HN 0.326 nan 8.360 nan 0.000 0.492 172 G N 1.964 110.780 108.800 0.027 0.000 2.221 172 G HA2 -0.301 3.650 3.960 -0.016 0.000 0.265 172 G HA3 -0.301 3.650 3.960 -0.016 0.000 0.265 172 G C 0.180 175.136 174.900 0.092 0.000 1.041 172 G CA -0.029 45.106 45.100 0.058 0.000 0.807 172 G HN 0.171 nan 8.290 nan 0.000 0.502 173 L N -0.588 120.677 121.223 0.069 0.000 2.483 173 L HA 0.432 4.762 4.340 -0.016 0.000 0.275 173 L C 0.889 177.895 176.870 0.225 0.000 1.220 173 L CA 0.463 55.381 54.840 0.130 0.000 0.833 173 L CB 0.373 42.447 42.059 0.026 0.000 1.102 173 L HN 0.384 nan 8.230 nan 0.000 0.490 174 E N 0.733 121.121 120.200 0.314 0.000 2.433 174 E HA 0.646 4.987 4.350 -0.016 0.000 0.273 174 E C -1.311 175.497 176.600 0.346 0.000 0.950 174 E CA -0.805 55.781 56.400 0.310 0.000 0.796 174 E CB 2.703 32.546 29.700 0.239 0.000 1.330 174 E HN 0.373 nan 8.360 nan 0.000 0.455 175 V N -2.046 118.017 119.914 0.248 0.000 3.126 175 V HA 0.617 4.727 4.120 -0.016 0.000 0.314 175 V C -0.365 175.838 176.094 0.181 0.000 1.138 175 V CA -1.032 61.382 62.300 0.191 0.000 1.034 175 V CB 1.306 33.151 31.823 0.037 0.000 1.075 175 V HN 0.606 nan 8.190 nan 0.000 0.442 176 I N 1.450 122.125 120.570 0.175 0.000 2.428 176 I HA 0.354 4.515 4.170 -0.016 0.000 0.289 176 I C 0.558 176.844 176.117 0.281 0.000 1.019 176 I CA -0.459 60.947 61.300 0.176 0.000 1.351 176 I CB 0.991 39.097 38.000 0.177 0.000 1.412 176 I HN 0.823 nan 8.210 nan 0.000 0.513 177 K N 4.106 124.616 120.400 0.183 0.000 3.689 177 K HA -0.175 4.136 4.320 -0.016 0.000 0.276 177 K C -2.133 174.544 176.600 0.128 0.000 0.932 177 K CA -0.243 56.116 56.287 0.120 0.000 0.758 177 K CB -0.970 31.546 32.500 0.027 0.000 1.500 177 K HN 0.469 nan 8.250 nan 0.000 0.448 178 P HA -0.248 nan 4.420 nan 0.000 0.218 178 P C 1.314 178.661 177.300 0.079 0.000 1.149 178 P CA 1.224 64.389 63.100 0.108 0.000 0.817 178 P CB 0.100 31.862 31.700 0.104 0.000 0.785 179 E N 0.518 120.752 120.200 0.057 0.000 2.219 179 E HA -0.180 4.161 4.350 -0.016 0.000 0.198 179 E C 1.755 178.369 176.600 0.023 0.000 0.998 179 E CA 1.204 57.626 56.400 0.036 0.000 0.818 179 E CB -1.365 28.349 29.700 0.023 0.000 0.741 179 E HN 0.317 nan 8.360 nan 0.000 0.477 180 L N 0.099 121.332 121.223 0.017 0.000 2.291 180 L HA 0.055 4.386 4.340 -0.016 0.000 0.214 180 L C 1.853 178.738 176.870 0.024 0.000 1.120 180 L CA 0.802 55.640 54.840 -0.002 0.000 0.799 180 L CB -0.671 41.357 42.059 -0.052 0.000 0.925 180 L HN 0.412 nan 8.230 nan 0.000 0.446 181 G N 0.155 108.986 108.800 0.052 0.000 2.143 181 G HA2 -0.340 3.610 3.960 -0.016 0.000 0.249 181 G HA3 -0.340 3.610 3.960 -0.016 0.000 0.249 181 G C 0.951 175.893 174.900 0.069 0.000 0.981 181 G CA 0.739 45.873 45.100 0.058 0.000 0.665 181 G HN 0.401 nan 8.290 nan 0.000 0.528 182 T N -1.824 112.785 114.554 0.093 0.000 3.023 182 T HA 0.216 4.556 4.350 -0.016 0.000 0.266 182 T C 1.038 175.795 174.700 0.095 0.000 1.093 182 T CA 1.274 63.438 62.100 0.106 0.000 1.129 182 T CB -0.192 68.782 68.868 0.177 0.000 0.899 182 T HN 0.955 nan 8.240 nan 0.000 0.491 183 K N 1.191 121.648 120.400 0.094 0.000 4.361 183 K HA -0.093 4.217 4.320 -0.016 0.000 0.294 183 K C -2.767 173.844 176.600 0.018 0.000 0.970 183 K CA -0.110 56.220 56.287 0.071 0.000 0.913 183 K CB -1.377 31.176 32.500 0.089 0.000 1.583 183 K HN 0.381 nan 8.250 nan 0.000 0.438 184 P HA -0.074 nan 4.420 nan 0.000 0.268 184 P C 0.220 177.367 177.300 -0.255 0.000 1.208 184 P CA 0.065 63.068 63.100 -0.162 0.000 0.777 184 P CB 0.457 32.014 31.700 -0.240 0.000 0.875 185 R N 0.652 121.052 120.500 -0.166 0.000 2.507 185 R HA 0.298 4.629 4.340 -0.016 0.000 0.298 185 R C -0.889 175.364 176.300 -0.077 0.000 0.999 185 R CA -0.166 55.898 56.100 -0.060 0.000 1.082 185 R CB -0.127 30.141 30.300 -0.052 0.000 1.246 185 R HN 0.110 nan 8.270 nan 0.000 0.553 186 V N 2.377 122.122 119.914 -0.281 0.000 2.350 186 V HA 0.345 4.456 4.120 -0.016 0.000 0.285 186 V C -1.076 174.749 176.094 -0.447 0.000 1.014 186 V CA -0.768 61.398 62.300 -0.224 0.000 0.831 186 V CB 0.502 32.219 31.823 -0.177 0.000 1.000 186 V HN 0.138 nan 8.190 nan 0.000 0.433 187 Y N 3.658 123.844 120.300 -0.190 0.000 2.453 187 Y HA 0.651 5.191 4.550 -0.016 0.000 0.326 187 Y C -0.399 175.265 175.900 -0.394 0.000 1.186 187 Y CA -0.770 57.232 58.100 -0.162 0.000 1.200 187 Y CB 1.423 39.871 38.460 -0.020 0.000 1.247 187 Y HN 0.505 nan 8.280 nan 0.000 0.482 188 Y N 0.832 121.249 120.300 0.195 0.000 2.350 188 Y HA 0.387 4.927 4.550 -0.016 0.000 0.338 188 Y C -0.121 175.848 175.900 0.116 0.000 0.961 188 Y CA -1.253 56.911 58.100 0.107 0.000 1.100 188 Y CB 1.730 40.219 38.460 0.048 0.000 1.179 188 Y HN 0.374 nan 8.280 nan 0.000 0.454 189 K N 2.757 123.283 120.400 0.209 0.000 2.130 189 K HA 0.261 4.572 4.320 -0.016 0.000 0.268 189 K C 0.026 176.714 176.600 0.147 0.000 0.983 189 K CA -0.217 56.166 56.287 0.160 0.000 0.893 189 K CB 0.433 32.997 32.500 0.107 0.000 1.066 189 K HN 0.824 nan 8.250 nan 0.000 0.450 190 N N 2.462 121.262 118.700 0.166 0.000 2.741 190 N HA -0.224 4.506 4.740 -0.016 0.000 0.250 190 N C 0.508 175.960 175.510 -0.098 0.000 1.115 190 N CA 0.468 53.559 53.050 0.068 0.000 0.724 190 N CB -0.869 37.595 38.487 -0.039 0.000 1.090 190 N HN 0.533 nan 8.380 nan 0.000 0.558 191 L N 0.784 122.066 121.223 0.099 0.000 2.349 191 L HA -0.143 4.188 4.340 -0.016 0.000 0.220 191 L C 2.188 179.105 176.870 0.078 0.000 1.130 191 L CA 1.666 56.554 54.840 0.081 0.000 0.791 191 L CB -0.691 41.452 42.059 0.139 0.000 0.918 191 L HN 0.440 nan 8.230 nan 0.000 0.444 192 Y N -2.359 118.014 120.300 0.121 0.000 2.352 192 Y HA -0.087 4.453 4.550 -0.017 0.000 0.292 192 Y C 2.278 178.242 175.900 0.107 0.000 1.136 192 Y CA 0.620 58.784 58.100 0.106 0.000 1.227 192 Y CB -0.851 37.664 38.460 0.093 0.000 0.991 192 Y HN -0.036 nan 8.280 nan 0.000 0.545 193 R N 0.020 120.159 120.500 -0.602 0.000 2.105 193 R HA -0.165 4.165 4.340 -0.016 0.000 0.239 193 R C 1.979 178.238 176.300 -0.067 0.000 1.135 193 R CA 1.648 57.541 56.100 -0.346 0.000 0.967 193 R CB -1.166 28.912 30.300 -0.370 0.000 0.861 193 R HN 0.535 nan 8.270 nan 0.000 0.442 194 F N 1.169 121.030 119.950 -0.148 0.000 2.317 194 F HA 0.034 4.551 4.527 -0.016 0.000 0.290 194 F C 1.884 177.652 175.800 -0.053 0.000 1.075 194 F CA 0.915 58.855 58.000 -0.101 0.000 1.380 194 F CB 0.292 39.219 39.000 -0.121 0.000 1.093 194 F HN -0.032 nan 8.300 nan 0.000 0.524 195 E N -0.339 119.952 120.200 0.152 0.000 2.340 195 E HA 0.002 4.343 4.350 -0.016 0.000 0.194 195 E C 0.419 177.055 176.600 0.059 0.000 0.996 195 E CA 0.286 56.747 56.400 0.102 0.000 0.869 195 E CB 0.309 30.100 29.700 0.151 0.000 0.835 195 E HN 0.120 nan 8.360 nan 0.000 0.493 196 K N 0.543 121.000 120.400 0.095 0.000 2.450 196 K HA 0.396 4.707 4.320 -0.016 0.000 0.248 196 K C 0.101 176.732 176.600 0.052 0.000 1.056 196 K CA -0.601 55.746 56.287 0.100 0.000 0.974 196 K CB 0.647 33.258 32.500 0.185 0.000 1.334 196 K HN -0.107 nan 8.250 nan 0.000 0.516 197 N N -0.541 118.183 118.700 0.041 0.000 3.038 197 N HA 0.442 5.172 4.740 -0.016 0.000 0.307 197 N C -1.112 174.415 175.510 0.028 0.000 1.441 197 N CA -0.391 52.622 53.050 -0.062 0.000 0.772 197 N CB 1.790 40.182 38.487 -0.158 0.000 1.651 197 N HN 0.469 nan 8.380 nan 0.000 0.593 198 Y N -2.720 117.571 120.300 -0.016 0.000 2.655 198 Y HA 0.749 5.290 4.550 -0.014 0.000 0.336 198 Y C -1.321 174.555 175.900 -0.040 0.000 1.154 198 Y CA -1.135 56.956 58.100 -0.015 0.000 1.055 198 Y CB 0.704 39.163 38.460 -0.002 0.000 1.295 198 Y HN 0.168 nan 8.280 nan 0.000 0.465 199 V N 1.214 121.295 119.914 0.278 0.000 2.638 199 V HA 0.802 4.912 4.120 -0.016 0.000 0.306 199 V C -1.061 175.071 176.094 0.063 0.000 1.052 199 V CA 0.287 62.685 62.300 0.163 0.000 0.885 199 V CB 1.632 33.550 31.823 0.158 0.000 0.999 199 V HN 1.238 nan 8.190 nan 0.000 0.424 200 T N 4.301 118.771 114.554 -0.139 0.000 2.812 200 T HA 0.976 5.317 4.350 -0.016 0.000 0.294 200 T C -0.698 173.602 174.700 -0.666 0.000 1.159 200 T CA 0.267 61.978 62.100 -0.648 0.000 1.008 200 T CB 1.826 70.418 68.868 -0.461 0.000 1.289 200 T HN 2.000 nan 8.240 nan 0.000 0.514 201 A N -0.226 122.047 122.820 -0.912 0.000 2.483 201 A HA 0.774 5.085 4.320 -0.016 0.000 0.294 201 A C -0.710 176.650 177.584 -0.373 0.000 1.077 201 A CA -0.287 51.460 52.037 -0.482 0.000 0.633 201 A CB 0.538 19.436 19.000 -0.170 0.000 1.318 201 A HN 1.414 nan 8.150 nan 0.000 0.455 202 G N 0.002 108.691 108.800 -0.185 0.000 2.737 202 G HA2 0.602 4.552 3.960 -0.016 0.000 0.290 202 G HA3 0.602 4.552 3.960 -0.016 0.000 0.290 202 G C -1.372 173.631 174.900 0.172 0.000 1.482 202 G CA -0.323 44.763 45.100 -0.023 0.000 1.017 202 G HN 0.513 nan 8.290 nan 0.000 0.529 203 I N 2.203 122.890 120.570 0.195 0.000 2.342 203 I HA 0.371 4.532 4.170 -0.016 0.000 0.291 203 I C 0.138 176.362 176.117 0.179 0.000 1.010 203 I CA -0.370 61.027 61.300 0.161 0.000 1.308 203 I CB 1.443 39.540 38.000 0.161 0.000 1.400 203 I HN 0.232 nan 8.210 nan 0.000 0.488 204 L N 6.556 127.838 121.223 0.098 0.000 2.329 204 L HA 0.659 4.989 4.340 -0.016 0.000 0.279 204 L C -0.743 176.121 176.870 -0.010 0.000 1.014 204 L CA -0.947 53.925 54.840 0.053 0.000 0.814 204 L CB 1.849 43.879 42.059 -0.048 0.000 1.257 204 L HN 0.178 nan 8.230 nan 0.000 0.424 205 V N 2.665 122.589 119.914 0.017 0.000 2.409 205 V HA 0.216 4.326 4.120 -0.016 0.000 0.291 205 V C 0.121 176.204 176.094 -0.017 0.000 1.020 205 V CA -0.420 61.834 62.300 -0.077 0.000 0.848 205 V CB 1.306 32.991 31.823 -0.231 0.000 0.990 205 V HN 0.886 nan 8.190 nan 0.000 0.430 206 Q N 3.655 123.429 119.800 -0.043 0.000 2.435 206 Q HA -0.297 4.034 4.340 -0.016 0.000 0.312 206 Q C 1.268 177.257 176.000 -0.018 0.000 1.333 206 Q CA 0.866 56.654 55.803 -0.024 0.000 0.883 206 Q CB -1.277 27.456 28.738 -0.009 0.000 1.170 206 Q HN 1.543 nan 8.270 nan 0.000 0.443 207 G N -1.012 107.765 108.800 -0.037 0.000 2.199 207 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.254 207 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.254 207 G C -0.189 174.682 174.900 -0.049 0.000 0.982 207 G CA 0.290 45.358 45.100 -0.054 0.000 0.632 207 G HN 0.453 nan 8.290 nan 0.000 0.529 208 D N -0.425 119.975 120.400 0.000 0.000 2.433 208 D HA 0.475 5.106 4.640 -0.016 0.000 0.236 208 D C 0.400 176.751 176.300 0.086 0.000 1.026 208 D CA -0.283 53.735 54.000 0.031 0.000 0.884 208 D CB 1.512 42.344 40.800 0.053 0.000 1.384 208 D HN 0.146 nan 8.370 nan 0.000 0.477 209 C N 1.502 120.860 119.300 0.096 0.000 2.590 209 C HA 0.050 4.501 4.460 -0.016 0.000 0.411 209 C C 0.399 175.503 174.990 0.190 0.000 1.420 209 C CA -0.190 58.919 59.018 0.152 0.000 1.643 209 C CB -1.626 26.205 27.740 0.152 0.000 2.528 209 C HN 0.361 nan 8.230 nan 0.000 0.606 210 F N 3.513 123.494 119.950 0.052 0.000 2.385 210 F HA 0.352 4.872 4.527 -0.012 0.000 0.360 210 F C 0.346 176.177 175.800 0.051 0.000 1.122 210 F CA -0.376 57.650 58.000 0.043 0.000 1.090 210 F CB 0.437 39.458 39.000 0.035 0.000 1.150 210 F HN 0.661 nan 8.300 nan 0.000 0.472 211 E N 3.837 123.772 120.200 -0.441 0.000 2.227 211 E HA 0.472 4.813 4.350 -0.016 0.000 0.282 211 E C 0.744 177.085 176.600 -0.431 0.000 1.015 211 E CA 0.318 56.544 56.400 -0.291 0.000 0.823 211 E CB 1.004 30.598 29.700 -0.176 0.000 1.081 211 E HN 0.972 nan 8.360 nan 0.000 0.396 212 G N 2.645 111.352 108.800 -0.155 0.000 2.175 212 G HA2 -0.292 3.659 3.960 -0.016 0.000 0.244 212 G HA3 -0.292 3.659 3.960 -0.016 0.000 0.244 212 G C 0.330 175.269 174.900 0.065 0.000 0.982 212 G CA -0.045 45.006 45.100 -0.082 0.000 0.641 212 G HN 0.849 nan 8.290 nan 0.000 0.527 213 A N 0.156 123.101 122.820 0.209 0.000 2.520 213 A HA 0.519 4.829 4.320 -0.016 0.000 0.235 213 A C 0.615 178.288 177.584 0.147 0.000 1.065 213 A CA 0.755 52.995 52.037 0.338 0.000 0.764 213 A CB 0.242 19.475 19.000 0.388 0.000 1.002 213 A HN 0.445 nan 8.150 nan 0.000 0.502 214 K N 1.435 121.901 120.400 0.110 0.000 2.253 214 K HA 0.472 4.783 4.320 -0.016 0.000 0.277 214 K C -1.141 175.464 176.600 0.008 0.000 1.053 214 K CA -0.329 55.990 56.287 0.055 0.000 0.892 214 K CB 1.427 33.960 32.500 0.055 0.000 1.102 214 K HN 0.420 nan 8.250 nan 0.000 0.469 215 V N 3.538 123.431 119.914 -0.035 0.000 2.459 215 V HA 0.387 4.497 4.120 -0.016 0.000 0.295 215 V C -0.240 175.877 176.094 0.039 0.000 1.029 215 V CA -0.974 61.252 62.300 -0.123 0.000 0.874 215 V CB 1.726 33.219 31.823 -0.549 0.000 0.985 215 V HN 0.407 nan 8.190 nan 0.000 0.438 216 V N 5.452 125.374 119.914 0.013 0.000 2.656 216 V HA 0.515 4.625 4.120 -0.016 0.000 0.307 216 V C -0.720 175.335 176.094 -0.065 0.000 1.051 216 V CA -0.628 61.659 62.300 -0.020 0.000 0.893 216 V CB 1.961 33.771 31.823 -0.021 0.000 0.999 216 V HN 0.679 nan 8.190 nan 0.000 0.426 217 L N 5.658 126.718 121.223 -0.272 0.000 2.313 217 L HA 0.649 4.980 4.340 -0.016 0.000 0.283 217 L C -0.353 176.450 176.870 -0.111 0.000 1.013 217 L CA 0.114 54.796 54.840 -0.264 0.000 0.816 217 L CB 1.129 42.734 42.059 -0.756 0.000 1.236 217 L HN 0.611 nan 8.230 nan 0.000 0.419 218 K N 2.546 122.959 120.400 0.022 0.000 2.385 218 K HA 0.794 5.105 4.320 -0.016 0.000 0.248 218 K C -1.157 175.496 176.600 0.089 0.000 0.955 218 K CA -0.752 55.558 56.287 0.039 0.000 0.816 218 K CB 2.176 34.681 32.500 0.009 0.000 1.250 218 K HN 0.653 nan 8.250 nan 0.000 0.434 219 S N -0.430 115.274 115.700 0.006 0.000 2.677 219 S HA 0.557 5.018 4.470 -0.016 0.000 0.283 219 S C 0.591 175.133 174.600 -0.098 0.000 1.159 219 S CA -0.063 58.064 58.200 -0.122 0.000 1.001 219 S CB 1.419 64.461 63.200 -0.263 0.000 1.032 219 S HN 0.942 nan 8.310 nan 0.000 0.487 220 G N 1.945 110.685 108.800 -0.100 0.000 2.245 220 G HA2 0.065 4.016 3.960 -0.016 0.000 0.264 220 G HA3 0.065 4.016 3.960 -0.016 0.000 0.264 220 G C 1.259 176.132 174.900 -0.046 0.000 0.985 220 G CA 0.822 45.879 45.100 -0.071 0.000 0.625 220 G HN 2.503 nan 8.290 nan 0.000 0.536 221 G N -0.992 107.786 108.800 -0.037 0.000 2.205 221 G HA2 0.057 4.008 3.960 -0.016 0.000 0.180 221 G HA3 0.057 4.008 3.960 -0.016 0.000 0.180 221 G C 0.081 174.967 174.900 -0.022 0.000 1.004 221 G CA 0.864 45.948 45.100 -0.026 0.000 0.670 221 G HN 1.788 nan 8.290 nan 0.000 0.496 222 K N 0.796 121.181 120.400 -0.025 0.000 2.292 222 K HA 0.697 5.007 4.320 -0.016 0.000 0.257 222 K C -0.099 176.487 176.600 -0.024 0.000 0.940 222 K CA -0.844 55.429 56.287 -0.023 0.000 0.811 222 K CB 2.382 34.868 32.500 -0.023 0.000 1.120 222 K HN 0.120 nan 8.250 nan 0.000 0.428 223 E N 2.264 122.446 120.200 -0.029 0.000 2.652 223 E HA -0.093 4.248 4.350 -0.016 0.000 0.255 223 E C -0.086 176.484 176.600 -0.051 0.000 0.952 223 E CA -0.016 56.357 56.400 -0.046 0.000 0.947 223 E CB 0.612 30.284 29.700 -0.046 0.000 0.912 223 E HN 0.561 nan 8.360 nan 0.000 0.489 224 V N 3.399 123.268 119.914 -0.075 0.000 3.570 224 V HA 0.361 4.472 4.120 -0.016 0.000 0.257 224 V C 0.246 176.251 176.094 -0.149 0.000 1.272 224 V CA 0.759 63.018 62.300 -0.068 0.000 1.079 224 V CB 0.358 32.188 31.823 0.011 0.000 0.829 224 V HN 0.734 nan 8.190 nan 0.000 0.454 225 A N -0.072 122.589 122.820 -0.264 0.000 2.567 225 A HA 0.785 5.095 4.320 -0.016 0.000 0.291 225 A C -0.758 176.602 177.584 -0.373 0.000 1.048 225 A CA 0.246 52.080 52.037 -0.338 0.000 0.661 225 A CB 1.447 20.135 19.000 -0.520 0.000 1.288 225 A HN 0.539 nan 8.150 nan 0.000 0.424 226 S N -0.549 115.077 115.700 -0.123 0.000 2.565 226 S HA 1.034 5.494 4.470 -0.016 0.000 0.269 226 S C -0.555 174.194 174.600 0.248 0.000 1.153 226 S CA 0.018 58.257 58.200 0.065 0.000 0.835 226 S CB 1.279 64.489 63.200 0.016 0.000 1.122 226 S HN 2.707 nan 8.310 nan 0.000 0.462 227 A N 0.942 123.916 122.820 0.256 0.000 2.544 227 A HA 0.750 5.061 4.320 -0.016 0.000 0.291 227 A C -1.838 175.798 177.584 0.087 0.000 1.055 227 A CA -0.921 51.220 52.037 0.174 0.000 0.651 227 A CB 0.924 20.052 19.000 0.214 0.000 1.296 227 A HN 0.831 nan 8.150 nan 0.000 0.431 228 E N 1.050 121.290 120.200 0.067 0.000 2.183 228 E HA 0.508 4.849 4.350 -0.016 0.000 0.271 228 E C -0.257 176.378 176.600 0.059 0.000 0.919 228 E CA -0.602 55.830 56.400 0.053 0.000 0.781 228 E CB 1.817 31.542 29.700 0.043 0.000 1.140 228 E HN 0.794 nan 8.360 nan 0.000 0.402 229 T N 0.798 115.397 114.554 0.076 0.000 2.932 229 T HA 0.025 4.366 4.350 -0.016 0.000 0.312 229 T C 0.472 175.201 174.700 0.049 0.000 1.071 229 T CA -0.819 61.339 62.100 0.097 0.000 1.128 229 T CB 0.328 69.287 68.868 0.151 0.000 0.984 229 T HN 0.504 nan 8.240 nan 0.000 0.549 230 N N 1.574 120.295 118.700 0.034 0.000 2.374 230 N HA 0.163 4.894 4.740 -0.016 0.000 0.284 230 N C 0.757 176.259 175.510 -0.013 0.000 1.280 230 N CA -1.274 51.788 53.050 0.020 0.000 0.963 230 N CB -0.322 38.161 38.487 -0.007 0.000 1.141 230 N HN 0.731 nan 8.380 nan 0.000 0.565 231 F N -3.063 116.825 119.950 -0.103 0.000 2.771 231 F HA 0.319 4.843 4.527 -0.004 0.000 0.299 231 F C 0.774 176.425 175.800 -0.248 0.000 1.177 231 F CA -0.036 57.840 58.000 -0.207 0.000 1.450 231 F CB -0.550 38.272 39.000 -0.297 0.000 1.114 231 F HN 0.253 nan 8.300 nan 0.000 0.587 232 F N 0.838 120.478 119.950 -0.515 0.000 2.695 232 F HA 0.392 4.910 4.527 -0.015 0.000 0.303 232 F C 1.881 177.620 175.800 -0.100 0.000 1.091 232 F CA 0.300 58.096 58.000 -0.340 0.000 1.300 232 F CB 0.528 39.255 39.000 -0.455 0.000 1.071 232 F HN 0.179 nan 8.300 nan 0.000 0.578 233 G N 1.131 109.976 108.800 0.075 0.000 2.143 233 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.248 233 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.248 233 G C -0.072 174.904 174.900 0.125 0.000 0.991 233 G CA -0.070 45.112 45.100 0.135 0.000 0.689 233 G HN 0.409 nan 8.290 nan 0.000 0.522 234 E N -0.805 119.423 120.200 0.047 0.000 2.227 234 E HA 0.729 5.069 4.350 -0.016 0.000 0.268 234 E C -0.160 176.440 176.600 -0.000 0.000 0.990 234 E CA -0.764 55.607 56.400 -0.048 0.000 0.856 234 E CB 1.266 30.860 29.700 -0.178 0.000 1.159 234 E HN 0.596 nan 8.360 nan 0.000 0.401 235 F N -1.013 118.812 119.950 -0.208 0.000 2.613 235 F HA 0.641 5.158 4.527 -0.017 0.000 0.310 235 F C -1.088 174.453 175.800 -0.431 0.000 1.085 235 F CA -1.150 56.653 58.000 -0.328 0.000 0.945 235 F CB 1.606 40.357 39.000 -0.415 0.000 1.298 235 F HN 0.183 nan 8.300 nan 0.000 0.455 236 K N 3.684 123.873 120.400 -0.351 0.000 2.637 236 K HA 0.448 4.759 4.320 -0.016 0.000 0.248 236 K C -2.245 174.263 176.600 -0.154 0.000 0.971 236 K CA -0.463 55.599 56.287 -0.376 0.000 0.858 236 K CB 1.052 33.338 32.500 -0.358 0.000 1.170 236 K HN 0.793 nan 8.250 nan 0.000 0.443 237 F N 3.436 123.458 119.950 0.119 0.000 2.335 237 F HA 0.190 4.708 4.527 -0.015 0.000 0.365 237 F C 0.865 176.716 175.800 0.084 0.000 1.122 237 F CA -0.799 57.259 58.000 0.096 0.000 1.151 237 F CB 0.771 39.835 39.000 0.107 0.000 1.282 237 F HN 0.482 nan 8.300 nan 0.000 0.513 238 D N 1.924 122.467 120.400 0.239 0.000 2.511 238 D HA 0.436 5.067 4.640 -0.016 0.000 0.276 238 D C 0.576 176.945 176.300 0.114 0.000 1.220 238 D CA 0.418 54.560 54.000 0.237 0.000 1.077 238 D CB 1.439 42.408 40.800 0.281 0.000 1.126 238 D HN 0.559 nan 8.370 nan 0.000 0.583 239 A N -0.153 122.767 122.820 0.167 0.000 2.783 239 A HA -0.200 4.110 4.320 -0.016 0.000 0.292 239 A C -0.009 177.611 177.584 0.059 0.000 1.495 239 A CA 0.735 52.820 52.037 0.081 0.000 0.787 239 A CB -2.245 16.608 19.000 -0.245 0.000 1.017 239 A HN 0.361 nan 8.150 nan 0.000 0.516 240 L N 0.485 121.745 121.223 0.062 0.000 2.312 240 L HA 0.398 4.728 4.340 -0.016 0.000 0.281 240 L C 0.357 177.292 176.870 0.109 0.000 1.070 240 L CA -0.864 53.993 54.840 0.030 0.000 0.805 240 L CB 0.841 42.799 42.059 -0.168 0.000 1.174 240 L HN 0.292 nan 8.230 nan 0.000 0.434 241 D N 1.673 122.191 120.400 0.197 0.000 2.329 241 D HA 0.149 4.780 4.640 -0.016 0.000 0.246 241 D C -0.074 176.355 176.300 0.216 0.000 1.111 241 D CA -0.376 53.725 54.000 0.168 0.000 0.941 241 D CB 0.850 41.731 40.800 0.135 0.000 1.169 241 D HN 0.402 nan 8.370 nan 0.000 0.441 242 N N 0.026 118.803 118.700 0.128 0.000 2.374 242 N HA 0.368 5.099 4.740 -0.016 0.000 0.241 242 N C 0.688 176.259 175.510 0.100 0.000 1.262 242 N CA 0.415 53.535 53.050 0.116 0.000 0.880 242 N CB 0.908 39.428 38.487 0.055 0.000 1.105 242 N HN 0.652 nan 8.380 nan 0.000 0.438 243 G N -0.410 108.442 108.800 0.087 0.000 2.346 243 G HA2 -0.007 3.944 3.960 -0.016 0.000 0.294 243 G HA3 -0.007 3.944 3.960 -0.016 0.000 0.294 243 G C -1.685 173.194 174.900 -0.035 0.000 1.294 243 G CA -0.792 44.283 45.100 -0.043 0.000 0.962 243 G HN 0.590 nan 8.290 nan 0.000 0.508 244 E N -0.477 119.615 120.200 -0.181 0.000 2.166 244 E HA 0.698 5.038 4.350 -0.016 0.000 0.275 244 E C -1.276 175.179 176.600 -0.241 0.000 0.941 244 E CA -0.733 55.615 56.400 -0.088 0.000 0.784 244 E CB 1.077 30.742 29.700 -0.059 0.000 1.115 244 E HN 0.452 nan 8.360 nan 0.000 0.399 245 Y N 0.974 121.284 120.300 0.017 0.000 2.605 245 Y HA 0.418 4.959 4.550 -0.015 0.000 0.343 245 Y C -0.079 175.836 175.900 0.026 0.000 1.036 245 Y CA -0.864 57.247 58.100 0.017 0.000 1.065 245 Y CB 2.546 41.025 38.460 0.032 0.000 1.288 245 Y HN 0.339 nan 8.280 nan 0.000 0.481 246 T N 1.759 116.428 114.554 0.193 0.000 2.841 246 T HA 0.597 4.938 4.350 -0.016 0.000 0.283 246 T C -1.174 173.601 174.700 0.125 0.000 1.000 246 T CA -0.657 61.513 62.100 0.116 0.000 0.977 246 T CB 1.253 70.152 68.868 0.051 0.000 0.979 246 T HN 0.317 nan 8.240 nan 0.000 0.446 247 V N 3.581 123.575 119.914 0.132 0.000 2.417 247 V HA 0.450 4.561 4.120 -0.016 0.000 0.291 247 V C -0.083 176.073 176.094 0.102 0.000 1.024 247 V CA -0.753 61.641 62.300 0.156 0.000 0.861 247 V CB 1.500 33.484 31.823 0.268 0.000 0.985 247 V HN 0.844 nan 8.190 nan 0.000 0.436 248 E N 4.986 125.225 120.200 0.064 0.000 2.187 248 E HA 0.653 4.993 4.350 -0.016 0.000 0.268 248 E C -1.256 175.372 176.600 0.046 0.000 0.896 248 E CA -0.569 55.861 56.400 0.050 0.000 0.766 248 E CB 2.792 32.504 29.700 0.020 0.000 1.142 248 E HN 0.538 nan 8.360 nan 0.000 0.408 249 I N 2.119 122.749 120.570 0.100 0.000 2.466 249 I HA 0.252 4.413 4.170 -0.016 0.000 0.289 249 I C -0.788 175.377 176.117 0.079 0.000 1.026 249 I CA -0.612 60.736 61.300 0.079 0.000 1.078 249 I CB 1.795 39.870 38.000 0.125 0.000 1.249 249 I HN 0.411 nan 8.210 nan 0.000 0.429 250 D N 6.308 126.738 120.400 0.050 0.000 2.481 250 D HA 0.709 5.339 4.640 -0.016 0.000 0.246 250 D C -1.434 174.892 176.300 0.043 0.000 1.109 250 D CA -0.176 53.849 54.000 0.041 0.000 0.845 250 D CB 2.173 42.996 40.800 0.038 0.000 1.160 250 D HN 0.667 nan 8.370 nan 0.000 0.534 251 A N 3.287 126.097 122.820 -0.017 0.000 2.517 251 A HA 0.463 4.773 4.320 -0.016 0.000 0.297 251 A C 0.049 177.476 177.584 -0.262 0.000 1.050 251 A CA -0.438 51.544 52.037 -0.091 0.000 0.694 251 A CB 1.239 20.119 19.000 -0.200 0.000 1.277 251 A HN 0.663 nan 8.150 nan 0.000 0.400 252 D N 0.995 121.269 120.400 -0.209 0.000 2.792 252 D HA -0.072 4.559 4.640 -0.016 0.000 0.231 252 D C 1.246 177.494 176.300 -0.086 0.000 1.160 252 D CA 2.945 56.848 54.000 -0.161 0.000 0.697 252 D CB -0.890 39.656 40.800 -0.425 0.000 1.070 252 D HN 2.435 nan 8.370 nan 0.000 0.426 253 G N -0.886 107.891 108.800 -0.038 0.000 2.179 253 G HA2 -0.357 3.593 3.960 -0.016 0.000 0.260 253 G HA3 -0.357 3.593 3.960 -0.016 0.000 0.260 253 G C 0.341 175.225 174.900 -0.026 0.000 0.977 253 G CA 0.624 45.712 45.100 -0.019 0.000 0.641 253 G HN 0.580 nan 8.290 nan 0.000 0.533 254 K N 0.571 120.941 120.400 -0.050 0.000 2.203 254 K HA 0.683 4.993 4.320 -0.016 0.000 0.251 254 K C 0.305 176.906 176.600 0.001 0.000 0.944 254 K CA -0.005 56.265 56.287 -0.028 0.000 0.829 254 K CB 1.809 34.279 32.500 -0.050 0.000 1.125 254 K HN 0.371 nan 8.250 nan 0.000 0.430 255 S N 0.915 116.637 115.700 0.036 0.000 2.664 255 S HA 0.605 5.066 4.470 -0.016 0.000 0.304 255 S C -1.329 173.362 174.600 0.151 0.000 1.099 255 S CA -0.717 57.523 58.200 0.068 0.000 1.003 255 S CB 1.046 64.269 63.200 0.038 0.000 1.092 255 S HN 0.643 nan 8.310 nan 0.000 0.525 256 Y N 0.470 120.770 120.300 -0.000 0.000 2.521 256 Y HA 0.539 5.081 4.550 -0.015 0.000 0.328 256 Y C -1.301 174.612 175.900 0.022 0.000 1.151 256 Y CA -0.057 58.051 58.100 0.013 0.000 1.054 256 Y CB 1.699 40.171 38.460 0.021 0.000 1.338 256 Y HN 1.261 nan 8.280 nan 0.000 0.453 257 S N 3.976 119.333 115.700 -0.571 0.000 2.533 257 S HA 0.722 5.183 4.470 -0.016 0.000 0.271 257 S C -2.075 172.250 174.600 -0.458 0.000 1.143 257 S CA -0.618 57.387 58.200 -0.325 0.000 0.891 257 S CB 2.398 65.508 63.200 -0.151 0.000 1.105 257 S HN 0.698 nan 8.310 nan 0.000 0.468 258 D N 0.857 121.147 120.400 -0.184 0.000 2.655 258 D HA 0.628 5.258 4.640 -0.016 0.000 0.229 258 D C -0.537 175.780 176.300 0.029 0.000 1.229 258 D CA -0.054 53.892 54.000 -0.091 0.000 0.807 258 D CB 2.340 43.137 40.800 -0.006 0.000 1.514 258 D HN 0.795 nan 8.370 nan 0.000 0.444 259 T N -1.296 113.278 114.554 0.034 0.000 2.902 259 T HA 0.693 5.033 4.350 -0.016 0.000 0.280 259 T C -0.411 174.347 174.700 0.096 0.000 0.992 259 T CA -0.716 61.424 62.100 0.066 0.000 1.015 259 T CB 1.426 70.318 68.868 0.039 0.000 1.044 259 T HN 0.311 nan 8.240 nan 0.000 0.520 260 V N 1.460 121.450 119.914 0.127 0.000 2.817 260 V HA 0.551 4.662 4.120 -0.016 0.000 0.303 260 V C -1.287 174.898 176.094 0.152 0.000 1.151 260 V CA -0.775 61.603 62.300 0.130 0.000 0.929 260 V CB 2.096 34.007 31.823 0.146 0.000 1.030 260 V HN 0.971 nan 8.190 nan 0.000 0.427 261 V N 7.760 127.736 119.914 0.103 0.000 2.383 261 V HA 0.502 4.612 4.120 -0.016 0.000 0.275 261 V C -0.043 176.106 176.094 0.092 0.000 1.036 261 V CA -0.530 61.829 62.300 0.098 0.000 0.889 261 V CB 1.412 33.266 31.823 0.051 0.000 0.985 261 V HN 0.644 nan 8.190 nan 0.000 0.459 262 I N 4.395 125.051 120.570 0.143 0.000 2.307 262 I HA 0.367 4.528 4.170 -0.016 0.000 0.289 262 I C -0.229 175.928 176.117 0.067 0.000 1.021 262 I CA 0.013 61.372 61.300 0.099 0.000 1.224 262 I CB 1.117 39.219 38.000 0.169 0.000 1.376 262 I HN 0.664 nan 8.210 nan 0.000 0.470 263 D N 6.380 126.790 120.400 0.018 0.000 2.405 263 D HA 0.201 4.831 4.640 -0.016 0.000 0.264 263 D C -0.144 176.145 176.300 -0.018 0.000 1.240 263 D CA -0.171 53.833 54.000 0.007 0.000 0.893 263 D CB 0.415 41.217 40.800 0.004 0.000 1.198 263 D HN 0.400 nan 8.370 nan 0.000 0.514 264 D N 1.783 122.170 120.400 -0.021 0.000 2.811 264 D HA -0.220 4.410 4.640 -0.016 0.000 0.231 264 D C -0.444 175.809 176.300 -0.079 0.000 1.157 264 D CA 1.049 55.022 54.000 -0.045 0.000 0.716 264 D CB -0.405 40.373 40.800 -0.037 0.000 1.077 264 D HN 0.553 nan 8.370 nan 0.000 0.428 265 K N -0.605 119.739 120.400 -0.094 0.000 2.546 265 K HA 0.447 4.758 4.320 -0.016 0.000 0.264 265 K C -0.801 175.675 176.600 -0.207 0.000 0.937 265 K CA -0.608 55.596 56.287 -0.138 0.000 0.833 265 K CB 2.090 34.530 32.500 -0.100 0.000 1.378 265 K HN -0.197 nan 8.250 nan 0.000 0.432 266 S N 1.167 116.667 115.700 -0.334 0.000 2.541 266 S HA 0.453 4.914 4.470 -0.016 0.000 0.283 266 S C -0.463 173.907 174.600 -0.384 0.000 1.196 266 S CA -0.794 57.060 58.200 -0.578 0.000 1.062 266 S CB 1.344 63.788 63.200 -1.261 0.000 1.009 266 S HN 0.263 nan 8.310 nan 0.000 0.502 267 V N 2.562 122.308 119.914 -0.280 0.000 2.513 267 V HA 0.424 4.534 4.120 -0.016 0.000 0.299 267 V C -0.513 175.539 176.094 -0.070 0.000 1.035 267 V CA -0.771 61.454 62.300 -0.125 0.000 0.889 267 V CB 1.896 33.689 31.823 -0.050 0.000 0.988 267 V HN 0.860 nan 8.190 nan 0.000 0.440 268 D N 3.201 123.562 120.400 -0.065 0.000 2.440 268 D HA 0.394 5.025 4.640 -0.016 0.000 0.239 268 D C 0.576 176.828 176.300 -0.080 0.000 1.084 268 D CA -0.363 53.585 54.000 -0.087 0.000 0.843 268 D CB 1.457 42.189 40.800 -0.113 0.000 1.097 268 D HN 0.384 nan 8.370 nan 0.000 0.531 269 L N 3.167 124.347 121.223 -0.073 0.000 2.552 269 L HA 0.291 4.621 4.340 -0.016 0.000 0.227 269 L C 1.603 178.438 176.870 -0.059 0.000 1.146 269 L CA 0.354 55.185 54.840 -0.015 0.000 0.858 269 L CB -1.020 41.079 42.059 0.067 0.000 0.969 269 L HN 0.727 nan 8.230 nan 0.000 0.451 270 G N 0.311 109.013 108.800 -0.165 0.000 2.598 270 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.244 270 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.244 270 G C -0.296 174.451 174.900 -0.255 0.000 1.302 270 G CA -0.519 44.427 45.100 -0.257 0.000 0.903 270 G HN 0.059 nan 8.290 nan 0.000 0.575 271 F N 0.406 120.318 119.950 -0.063 0.000 2.467 271 F HA 0.517 5.034 4.527 -0.017 0.000 0.362 271 F C 1.222 176.971 175.800 -0.086 0.000 1.090 271 F CA -0.084 57.878 58.000 -0.064 0.000 1.202 271 F CB 0.699 39.670 39.000 -0.048 0.000 1.113 271 F HN 0.243 nan 8.300 nan 0.000 0.541 272 I N 5.037 125.661 120.570 0.089 0.000 2.359 272 I HA 0.198 4.358 4.170 -0.016 0.000 0.284 272 I C -0.555 175.495 176.117 -0.111 0.000 1.018 272 I CA -0.718 60.496 61.300 -0.144 0.000 1.173 272 I CB 0.998 38.794 38.000 -0.340 0.000 1.326 272 I HN 0.475 nan 8.210 nan 0.000 0.462 273 K N 7.407 127.747 120.400 -0.099 0.000 2.284 273 K HA 0.522 4.832 4.320 -0.016 0.000 0.287 273 K C -0.538 176.005 176.600 -0.095 0.000 1.081 273 K CA -0.290 55.952 56.287 -0.075 0.000 0.910 273 K CB 1.145 33.618 32.500 -0.045 0.000 1.088 273 K HN 0.490 nan 8.250 nan 0.000 0.478 274 L N 0.000 121.161 121.223 -0.104 0.000 2.949 274 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 274 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 274 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502