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 3l2y_1_Q DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 T N 0.608 115.165 114.554 0.005 0.000 2.867 2 T HA 0.368 4.718 4.350 -0.001 0.000 0.282 2 T C -0.500 174.167 174.700 -0.056 0.000 1.000 2 T CA -0.643 61.458 62.100 0.002 0.000 1.042 2 T CB 1.046 69.973 68.868 0.098 0.000 0.973 2 T HN 0.325 nan 8.240 nan 0.000 0.465 3 D N 3.091 123.447 120.400 -0.073 0.000 2.393 3 D HA 0.116 4.755 4.640 -0.001 0.000 0.232 3 D C 0.646 176.835 176.300 -0.186 0.000 1.192 3 D CA -0.470 53.465 54.000 -0.108 0.000 0.882 3 D CB 0.559 41.324 40.800 -0.059 0.000 1.038 3 D HN 0.250 nan 8.370 nan 0.000 0.499 4 M N 1.486 120.847 119.600 -0.397 0.000 2.563 4 M HA 0.041 4.521 4.480 -0.001 0.000 0.231 4 M C 0.547 176.721 176.300 -0.210 0.000 1.136 4 M CA -0.010 54.923 55.300 -0.612 0.000 1.026 4 M CB -0.990 30.611 32.600 -1.663 0.000 1.597 4 M HN 0.138 nan 8.290 nan 0.000 0.495 5 S N 1.752 117.441 115.700 -0.018 0.000 2.702 5 S HA -0.039 4.431 4.470 -0.001 0.000 0.314 5 S C 1.256 175.937 174.600 0.135 0.000 1.244 5 S CA 0.522 58.819 58.200 0.161 0.000 1.058 5 S CB 0.127 63.373 63.200 0.077 0.000 0.783 5 S HN 0.521 nan 8.310 nan 0.000 0.503 6 R N 0.976 121.593 120.500 0.194 0.000 3.954 6 R HA -0.156 4.184 4.340 -0.001 0.000 0.422 6 R C -0.970 175.342 176.300 0.021 0.000 1.091 6 R CA 1.694 57.838 56.100 0.073 0.000 1.168 6 R CB -2.014 28.299 30.300 0.021 0.000 1.752 6 R HN 0.705 nan 8.270 nan 0.000 0.547 7 K N -0.752 119.715 120.400 0.112 0.000 2.340 7 K HA 0.865 5.185 4.320 -0.001 0.000 0.244 7 K C -0.902 175.772 176.600 0.123 0.000 0.973 7 K CA -0.473 55.825 56.287 0.018 0.000 0.828 7 K CB 2.150 34.606 32.500 -0.073 0.000 1.226 7 K HN 0.173 nan 8.250 nan 0.000 0.437 8 A N 1.183 123.985 122.820 -0.030 0.000 2.515 8 A HA 0.703 5.022 4.320 -0.001 0.000 0.296 8 A C -1.534 176.012 177.584 -0.063 0.000 1.094 8 A CA -0.721 51.346 52.037 0.050 0.000 0.718 8 A CB 0.562 19.550 19.000 -0.021 0.000 1.307 8 A HN 0.490 nan 8.150 nan 0.000 0.408 9 F N 0.692 120.799 119.950 0.262 0.000 2.412 9 F HA 0.486 5.012 4.527 -0.001 0.000 0.348 9 F C 0.367 176.171 175.800 0.007 0.000 1.102 9 F CA -0.298 57.730 58.000 0.046 0.000 1.196 9 F CB 1.511 40.531 39.000 0.033 0.000 1.144 9 F HN 0.197 nan 8.300 nan 0.000 0.541 10 V N 4.685 124.621 119.914 0.037 0.000 2.409 10 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 10 V C -0.715 175.313 176.094 -0.110 0.000 1.020 10 V CA -0.886 61.463 62.300 0.081 0.000 0.848 10 V CB 1.192 33.102 31.823 0.145 0.000 0.990 10 V HN 0.476 nan 8.190 nan 0.000 0.430 11 F N 5.785 125.845 119.950 0.183 0.000 2.310 11 F HA 0.408 4.935 4.527 -0.001 0.000 0.365 11 F C -1.723 174.141 175.800 0.108 0.000 1.080 11 F CA -2.011 56.066 58.000 0.128 0.000 1.187 11 F CB 1.374 40.419 39.000 0.075 0.000 1.465 11 F HN 0.375 nan 8.300 nan 0.000 0.496 12 P HA -0.093 nan 4.420 nan 0.000 0.221 12 P C -0.509 176.865 177.300 0.122 0.000 1.150 12 P CA 1.220 64.419 63.100 0.164 0.000 0.800 12 P CB 0.211 32.010 31.700 0.165 0.000 0.787 13 K N -1.327 119.158 120.400 0.142 0.000 2.512 13 K HA 0.405 4.725 4.320 -0.001 0.000 0.263 13 K C -0.771 175.886 176.600 0.095 0.000 0.966 13 K CA -1.086 55.258 56.287 0.096 0.000 0.851 13 K CB 1.514 34.062 32.500 0.079 0.000 1.395 13 K HN -0.284 nan 8.250 nan 0.000 0.440 14 E N 1.394 121.632 120.200 0.064 0.000 2.465 14 E HA 0.050 4.400 4.350 -0.001 0.000 0.260 14 E C -0.839 175.802 176.600 0.068 0.000 0.980 14 E CA 0.292 56.725 56.400 0.055 0.000 0.927 14 E CB 0.498 30.224 29.700 0.043 0.000 0.934 14 E HN 0.667 nan 8.360 nan 0.000 0.459 15 S N 2.661 118.402 115.700 0.069 0.000 2.672 15 S HA 0.242 4.711 4.470 -0.001 0.000 0.271 15 S C -0.368 174.282 174.600 0.084 0.000 1.171 15 S CA -0.718 57.531 58.200 0.082 0.000 0.817 15 S CB 1.528 64.787 63.200 0.099 0.000 1.150 15 S HN 0.516 nan 8.310 nan 0.000 0.478 16 D N -0.982 119.485 120.400 0.111 0.000 2.474 16 D HA 0.330 4.969 4.640 -0.001 0.000 0.213 16 D C 0.861 177.300 176.300 0.232 0.000 1.120 16 D CA 0.626 54.716 54.000 0.151 0.000 0.836 16 D CB 0.712 41.591 40.800 0.132 0.000 1.019 16 D HN 0.591 nan 8.370 nan 0.000 0.507 17 T N -1.747 112.926 114.554 0.198 0.000 2.993 17 T HA 0.202 4.552 4.350 -0.001 0.000 0.260 17 T C 0.372 175.224 174.700 0.252 0.000 0.939 17 T CA -0.228 62.028 62.100 0.260 0.000 0.886 17 T CB 0.702 69.668 68.868 0.165 0.000 1.209 17 T HN -0.160 nan 8.240 nan 0.000 0.518 18 S N 2.649 118.454 115.700 0.175 0.000 2.499 18 S HA 0.692 5.161 4.470 -0.001 0.000 0.279 18 S C -0.860 173.896 174.600 0.259 0.000 1.219 18 S CA -0.734 57.557 58.200 0.151 0.000 1.062 18 S CB 0.247 63.558 63.200 0.184 0.000 0.978 18 S HN 0.583 nan 8.310 nan 0.000 0.489 19 Y N -0.700 119.636 120.300 0.060 0.000 2.774 19 Y HA 0.695 5.245 4.550 -0.001 0.000 0.346 19 Y C -1.916 173.978 175.900 -0.010 0.000 1.222 19 Y CA -1.413 56.706 58.100 0.032 0.000 1.088 19 Y CB 0.510 38.782 38.460 -0.314 0.000 1.354 19 Y HN 0.288 nan 8.280 nan 0.000 0.455 20 V N 1.611 121.602 119.914 0.127 0.000 2.656 20 V HA 0.639 4.758 4.120 -0.001 0.000 0.307 20 V C -0.697 175.455 176.094 0.097 0.000 1.051 20 V CA -0.657 61.583 62.300 -0.101 0.000 0.893 20 V CB 1.769 33.305 31.823 -0.478 0.000 0.999 20 V HN 0.813 nan 8.190 nan 0.000 0.426 21 S N 4.249 120.004 115.700 0.092 0.000 2.433 21 S HA 0.706 5.176 4.470 -0.001 0.000 0.310 21 S C -0.927 173.739 174.600 0.110 0.000 1.097 21 S CA -0.483 57.788 58.200 0.117 0.000 1.103 21 S CB 0.559 63.847 63.200 0.148 0.000 0.992 21 S HN 0.439 nan 8.310 nan 0.000 0.469 22 L N 5.502 126.782 121.223 0.094 0.000 2.289 22 L HA 0.564 4.903 4.340 -0.001 0.000 0.285 22 L C -0.037 176.890 176.870 0.095 0.000 1.049 22 L CA -0.151 54.780 54.840 0.151 0.000 0.804 22 L CB 1.343 43.521 42.059 0.199 0.000 1.195 22 L HN 0.535 nan 8.230 nan 0.000 0.428 23 K N 3.283 123.750 120.400 0.113 0.000 2.265 23 K HA 0.732 5.052 4.320 -0.001 0.000 0.267 23 K C -0.672 175.983 176.600 0.091 0.000 0.994 23 K CA -0.402 55.930 56.287 0.075 0.000 0.860 23 K CB 1.891 34.427 32.500 0.060 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.001 126.871 122.820 0.083 0.000 2.288 24 A HA 0.525 4.845 4.320 -0.001 0.000 0.320 24 A C -1.994 175.644 177.584 0.090 0.000 1.217 24 A CA -1.383 50.717 52.037 0.105 0.000 0.840 24 A CB 0.619 19.703 19.000 0.140 0.000 1.179 24 A HN 0.375 nan 8.150 nan 0.000 0.504 25 P HA 0.110 nan 4.420 nan 0.000 0.259 25 P C -0.195 177.157 177.300 0.087 0.000 1.480 25 P CA -0.213 62.932 63.100 0.076 0.000 0.842 25 P CB -0.249 31.492 31.700 0.069 0.000 1.513 26 L N 0.245 121.530 121.223 0.103 0.000 2.456 26 L HA 0.142 4.482 4.340 -0.001 0.000 0.272 26 L C 1.492 178.425 176.870 0.105 0.000 1.189 26 L CA 1.030 55.942 54.840 0.121 0.000 0.846 26 L CB 0.318 42.471 42.059 0.157 0.000 1.111 26 L HN -0.039 nan 8.230 nan 0.000 0.475 27 T N 2.473 117.091 114.554 0.105 0.000 3.238 27 T HA 0.184 4.534 4.350 -0.001 0.000 0.242 27 T C 0.515 175.273 174.700 0.097 0.000 0.980 27 T CA -0.125 62.029 62.100 0.089 0.000 1.235 27 T CB 0.168 69.081 68.868 0.074 0.000 1.069 27 T HN 0.377 nan 8.240 nan 0.000 0.407 28 K N 2.938 123.402 120.400 0.106 0.000 2.448 28 K HA 0.275 4.595 4.320 -0.001 0.000 0.278 28 K C -2.513 174.167 176.600 0.133 0.000 1.009 28 K CA -1.550 54.803 56.287 0.110 0.000 0.995 28 K CB 0.603 33.172 32.500 0.116 0.000 0.917 28 K HN 0.342 nan 8.250 nan 0.000 0.481 29 P HA 0.034 nan 4.420 nan 0.000 0.269 29 P C -0.492 176.920 177.300 0.188 0.000 1.209 29 P CA -0.413 62.772 63.100 0.142 0.000 0.776 29 P CB 0.397 32.157 31.700 0.101 0.000 0.876 30 L N 3.552 124.921 121.223 0.243 0.000 2.290 30 L HA 0.212 4.551 4.340 -0.001 0.000 0.284 30 L C 1.413 178.541 176.870 0.429 0.000 1.078 30 L CA 0.648 55.689 54.840 0.334 0.000 0.815 30 L CB 0.286 42.572 42.059 0.378 0.000 1.162 30 L HN 0.344 nan 8.230 nan 0.000 0.435 31 K N 2.336 122.949 120.400 0.355 0.000 2.358 31 K HA 0.581 4.900 4.320 -0.001 0.000 0.200 31 K C -0.290 176.373 176.600 0.106 0.000 1.030 31 K CA 0.054 56.507 56.287 0.276 0.000 1.097 31 K CB 0.843 33.426 32.500 0.138 0.000 0.862 31 K HN 0.671 nan 8.250 nan 0.000 0.534 32 A N 1.165 124.167 122.820 0.303 0.000 2.590 32 A HA 0.599 4.919 4.320 -0.001 0.000 0.296 32 A C -1.683 176.167 177.584 0.444 0.000 1.050 32 A CA -0.903 51.236 52.037 0.171 0.000 0.697 32 A CB 0.752 19.778 19.000 0.043 0.000 1.277 32 A HN 0.182 nan 8.150 nan 0.000 0.411 33 F N -1.317 118.813 119.950 0.299 0.000 2.713 33 F HA 0.883 5.409 4.527 -0.001 0.000 0.311 33 F C -0.728 175.131 175.800 0.100 0.000 1.141 33 F CA -0.651 57.473 58.000 0.206 0.000 0.939 33 F CB 1.302 40.438 39.000 0.227 0.000 1.325 33 F HN 0.494 nan 8.300 nan 0.000 0.453 34 T N 1.927 116.659 114.554 0.297 0.000 2.886 34 T HA 0.691 5.040 4.350 -0.001 0.000 0.292 34 T C -1.442 173.446 174.700 0.312 0.000 1.012 34 T CA -0.693 61.477 62.100 0.116 0.000 0.982 34 T CB 1.926 70.619 68.868 -0.291 0.000 1.018 34 T HN 0.637 nan 8.240 nan 0.000 0.451 35 V N 2.140 122.133 119.914 0.133 0.000 2.531 35 V HA 0.545 4.664 4.120 -0.001 0.000 0.301 35 V C -0.433 175.563 176.094 -0.164 0.000 1.034 35 V CA -0.691 61.585 62.300 -0.041 0.000 0.865 35 V CB 1.592 33.207 31.823 -0.347 0.000 0.995 35 V HN 1.078 nan 8.190 nan 0.000 0.424 36 c N 5.992 124.537 118.600 -0.091 0.000 2.561 36 c HA 0.988 5.558 4.570 -0.001 0.000 0.319 36 c C -0.495 173.444 174.090 -0.252 0.000 1.198 36 c CA -0.721 55.465 56.329 -0.238 0.000 1.665 36 c CB 1.031 43.484 42.510 -0.095 0.000 2.258 36 c HN 0.896 nan 8.230 nan 0.000 0.493 37 L N 0.184 121.149 121.223 -0.429 0.000 2.947 37 L HA 0.611 4.951 4.340 -0.001 0.000 0.267 37 L C -1.203 175.440 176.870 -0.379 0.000 1.004 37 L CA -0.530 54.143 54.840 -0.279 0.000 0.937 37 L CB 0.900 42.898 42.059 -0.102 0.000 1.496 37 L HN 0.698 nan 8.230 nan 0.000 0.409 38 H N 0.320 119.203 119.070 -0.311 0.000 2.492 38 H HA 0.880 5.435 4.556 -0.001 0.000 0.345 38 H C -1.251 173.846 175.328 -0.385 0.000 1.136 38 H CA 0.114 55.801 56.048 -0.601 0.000 1.202 38 H CB 1.789 30.740 29.762 -1.351 0.000 1.524 38 H HN 0.716 nan 8.280 nan 0.000 0.506 39 F N 1.185 120.959 119.950 -0.292 0.000 2.685 39 F HA 0.533 5.059 4.527 -0.001 0.000 0.315 39 F C -2.359 173.543 175.800 0.170 0.000 1.126 39 F CA -1.136 56.870 58.000 0.011 0.000 0.950 39 F CB 1.500 40.572 39.000 0.121 0.000 1.360 39 F HN 0.424 nan 8.300 nan 0.000 0.469 40 Y N 1.420 121.877 120.300 0.263 0.000 2.298 40 Y HA 0.590 5.140 4.550 -0.001 0.000 0.322 40 Y C -1.285 174.715 175.900 0.167 0.000 1.138 40 Y CA -0.963 57.218 58.100 0.135 0.000 1.127 40 Y CB 1.295 39.941 38.460 0.311 0.000 1.178 40 Y HN 1.102 nan 8.280 nan 0.000 0.428 41 T N 3.601 118.246 114.554 0.153 0.000 2.843 41 T HA 0.433 4.783 4.350 -0.001 0.000 0.302 41 T C -0.285 174.313 174.700 -0.170 0.000 1.232 41 T CA -0.443 61.572 62.100 -0.142 0.000 1.009 41 T CB 1.603 70.287 68.868 -0.307 0.000 1.254 41 T HN 0.675 nan 8.240 nan 0.000 0.504 42 E N 1.768 121.845 120.200 -0.205 0.000 2.501 42 E HA 0.144 4.494 4.350 -0.001 0.000 0.200 42 E C 0.976 177.508 176.600 -0.114 0.000 1.016 42 E CA -0.109 56.213 56.400 -0.130 0.000 0.921 42 E CB 0.305 29.940 29.700 -0.109 0.000 1.034 42 E HN 0.300 nan 8.360 nan 0.000 0.468 43 L N 0.533 121.639 121.223 -0.195 0.000 2.376 43 L HA -0.062 4.278 4.340 -0.001 0.000 0.219 43 L C 2.052 178.946 176.870 0.040 0.000 1.133 43 L CA 1.325 56.097 54.840 -0.112 0.000 0.816 43 L CB -0.448 41.462 42.059 -0.247 0.000 0.933 43 L HN 0.017 nan 8.230 nan 0.000 0.449 44 S N -0.538 115.145 115.700 -0.028 0.000 2.402 44 S HA -0.211 4.259 4.470 -0.001 0.000 0.233 44 S C 2.124 176.834 174.600 0.183 0.000 1.030 44 S CA 1.465 59.640 58.200 -0.042 0.000 1.003 44 S CB -0.419 62.504 63.200 -0.462 0.000 0.813 44 S HN 0.694 nan 8.310 nan 0.000 0.477 45 S N 1.348 117.108 115.700 0.099 0.000 2.428 45 S HA -0.090 4.380 4.470 -0.001 0.000 0.230 45 S C 1.899 176.571 174.600 0.119 0.000 1.014 45 S CA 1.381 59.648 58.200 0.111 0.000 0.957 45 S CB -0.700 62.538 63.200 0.063 0.000 0.784 45 S HN 0.724 nan 8.310 nan 0.000 0.499 46 T N -0.568 114.056 114.554 0.116 0.000 3.000 46 T HA 0.375 4.724 4.350 -0.001 0.000 0.248 46 T C 0.503 175.279 174.700 0.127 0.000 1.034 46 T CA -0.072 62.088 62.100 0.100 0.000 1.060 46 T CB -0.028 68.880 68.868 0.067 0.000 0.983 46 T HN 0.770 nan 8.240 nan 0.000 0.482 47 R N -0.747 119.860 120.500 0.179 0.000 2.764 47 R HA 0.639 4.978 4.340 -0.001 0.000 0.276 47 R C -0.275 176.200 176.300 0.292 0.000 1.021 47 R CA -0.886 55.331 56.100 0.196 0.000 0.870 47 R CB 0.230 30.621 30.300 0.151 0.000 1.293 47 R HN 0.086 nan 8.270 nan 0.000 0.469 48 G N -0.312 108.627 108.800 0.231 0.000 2.562 48 G HA2 0.553 4.513 3.960 -0.001 0.000 0.275 48 G HA3 0.553 4.513 3.960 -0.001 0.000 0.275 48 G C -1.245 173.684 174.900 0.048 0.000 1.196 48 G CA -0.414 44.761 45.100 0.124 0.000 0.908 48 G HN 0.706 nan 8.290 nan 0.000 0.524 49 Y N -2.006 117.957 120.300 -0.562 0.000 2.604 49 Y HA 0.665 5.215 4.550 -0.001 0.000 0.331 49 Y C -0.350 175.020 175.900 -0.883 0.000 1.158 49 Y CA -1.449 56.342 58.100 -0.514 0.000 1.056 49 Y CB 1.028 39.338 38.460 -0.250 0.000 1.330 49 Y HN 0.625 nan 8.280 nan 0.000 0.457 50 S N 1.662 117.273 115.700 -0.147 0.000 2.499 50 S HA 0.503 4.973 4.470 -0.001 0.000 0.279 50 S C 0.154 174.771 174.600 0.029 0.000 1.219 50 S CA -0.506 57.723 58.200 0.049 0.000 1.062 50 S CB 0.274 63.615 63.200 0.234 0.000 0.978 50 S HN 0.740 nan 8.310 nan 0.000 0.489 51 I N 3.198 123.794 120.570 0.045 0.000 2.810 51 I HA 0.337 4.507 4.170 -0.001 0.000 0.262 51 I C -0.081 176.143 176.117 0.178 0.000 1.131 51 I CA 0.307 61.611 61.300 0.005 0.000 1.453 51 I CB 0.255 38.180 38.000 -0.125 0.000 1.161 51 I HN 0.632 nan 8.210 nan 0.000 0.444 52 F N 0.632 120.625 119.950 0.072 0.000 2.787 52 F HA 0.434 4.961 4.527 -0.001 0.000 0.340 52 F C -0.593 175.278 175.800 0.119 0.000 1.232 52 F CA -0.605 57.455 58.000 0.100 0.000 1.051 52 F CB 1.468 40.541 39.000 0.121 0.000 1.330 52 F HN -0.364 nan 8.300 nan 0.000 0.522 53 S N 5.917 121.450 115.700 -0.279 0.000 2.456 53 S HA 0.477 4.947 4.470 -0.001 0.000 0.316 53 S C -1.776 172.648 174.600 -0.292 0.000 1.089 53 S CA -0.285 57.813 58.200 -0.171 0.000 1.101 53 S CB 0.509 63.652 63.200 -0.096 0.000 0.995 53 S HN 0.590 nan 8.310 nan 0.000 0.468 54 Y N 4.366 124.505 120.300 -0.268 0.000 2.376 54 Y HA 0.655 5.204 4.550 -0.001 0.000 0.326 54 Y C -0.392 175.435 175.900 -0.121 0.000 0.970 54 Y CA -0.604 57.361 58.100 -0.225 0.000 1.248 54 Y CB 0.835 39.229 38.460 -0.109 0.000 1.117 54 Y HN 0.781 nan 8.280 nan 0.000 0.476 55 A N 4.075 126.789 122.820 -0.177 0.000 2.356 55 A HA 0.850 5.170 4.320 -0.001 0.000 0.323 55 A C -0.550 177.049 177.584 0.024 0.000 1.119 55 A CA -0.573 51.430 52.037 -0.056 0.000 0.790 55 A CB 1.353 20.289 19.000 -0.107 0.000 1.273 55 A HN 0.638 nan 8.150 nan 0.000 0.452 56 T N 0.712 115.390 114.554 0.207 0.000 2.942 56 T HA 0.308 4.658 4.350 -0.001 0.000 0.289 56 T C 1.049 175.941 174.700 0.320 0.000 1.044 56 T CA -0.737 61.543 62.100 0.300 0.000 1.023 56 T CB 1.343 70.324 68.868 0.189 0.000 1.123 56 T HN 0.607 nan 8.240 nan 0.000 0.512 57 K N 1.112 121.543 120.400 0.052 0.000 2.152 57 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 57 K C 1.910 178.504 176.600 -0.011 0.000 1.048 57 K CA 1.316 57.525 56.287 -0.130 0.000 0.933 57 K CB 0.021 32.322 32.500 -0.332 0.000 0.721 57 K HN 0.413 nan 8.250 nan 0.000 0.447 58 R N 0.228 120.740 120.500 0.020 0.000 2.173 58 R HA 0.010 4.350 4.340 -0.001 0.000 0.208 58 R C 0.646 176.977 176.300 0.053 0.000 1.035 58 R CA 0.346 56.464 56.100 0.029 0.000 1.004 58 R CB 0.236 30.555 30.300 0.032 0.000 0.917 58 R HN 0.015 nan 8.270 nan 0.000 0.462 59 Q N 0.743 120.592 119.800 0.082 0.000 2.269 59 Q HA 0.037 4.377 4.340 -0.001 0.000 0.263 59 Q C -0.523 175.518 176.000 0.069 0.000 0.983 59 Q CA -0.424 55.421 55.803 0.070 0.000 0.777 59 Q CB 1.491 30.284 28.738 0.090 0.000 1.273 59 Q HN 0.094 nan 8.270 nan 0.000 0.440 60 D N 2.266 122.686 120.400 0.033 0.000 2.269 60 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 60 D C -0.399 175.903 176.300 0.003 0.000 0.963 60 D CA 0.629 54.639 54.000 0.017 0.000 0.864 60 D CB 0.251 41.046 40.800 -0.009 0.000 0.936 60 D HN 0.382 nan 8.370 nan 0.000 0.505 61 N N 0.568 119.261 118.700 -0.013 0.000 2.806 61 N HA 0.082 4.822 4.740 -0.001 0.000 0.315 61 N C 0.584 176.065 175.510 -0.048 0.000 1.738 61 N CA -0.202 52.825 53.050 -0.039 0.000 0.993 61 N CB 1.211 39.645 38.487 -0.090 0.000 1.324 61 N HN 0.132 nan 8.380 nan 0.000 0.493 62 E N 0.769 120.991 120.200 0.038 0.000 2.047 62 E HA 0.113 4.463 4.350 -0.001 0.000 0.191 62 E C -0.240 176.290 176.600 -0.117 0.000 0.987 62 E CA 1.236 57.662 56.400 0.043 0.000 0.799 62 E CB 0.299 30.154 29.700 0.259 0.000 0.752 62 E HN 0.391 nan 8.360 nan 0.000 0.449 63 I N 0.978 121.508 120.570 -0.066 0.000 2.500 63 I HA 0.282 4.452 4.170 -0.001 0.000 0.286 63 I C -1.491 174.654 176.117 0.047 0.000 1.063 63 I CA -1.032 60.166 61.300 -0.171 0.000 1.062 63 I CB 2.053 39.813 38.000 -0.399 0.000 1.223 63 I HN -0.032 nan 8.210 nan 0.000 0.435 64 L N 8.277 129.496 121.223 -0.007 0.000 2.404 64 L HA 0.614 4.954 4.340 -0.001 0.000 0.272 64 L C -1.174 175.860 176.870 0.272 0.000 0.980 64 L CA -0.098 54.827 54.840 0.141 0.000 0.836 64 L CB 1.520 43.608 42.059 0.047 0.000 1.238 64 L HN 0.414 nan 8.230 nan 0.000 0.408 65 I N 5.424 126.260 120.570 0.444 0.000 2.321 65 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 65 I C -0.998 175.383 176.117 0.441 0.000 0.998 65 I CA -0.339 61.274 61.300 0.522 0.000 1.227 65 I CB 1.147 39.438 38.000 0.486 0.000 1.368 65 I HN 0.550 nan 8.210 nan 0.000 0.466 66 F N 6.767 126.856 119.950 0.231 0.000 2.591 66 F HA 0.418 4.945 4.527 -0.001 0.000 0.309 66 F C -1.533 174.285 175.800 0.030 0.000 1.098 66 F CA -0.758 57.288 58.000 0.076 0.000 0.937 66 F CB 2.270 41.283 39.000 0.023 0.000 1.250 66 F HN 0.444 nan 8.300 nan 0.000 0.447 67 W N 6.581 127.302 121.300 -0.965 0.000 2.314 67 W HA 0.509 5.168 4.660 -0.001 0.000 0.310 67 W C -1.143 174.952 176.519 -0.706 0.000 1.075 67 W CA -0.700 56.122 57.345 -0.872 0.000 1.253 67 W CB 1.606 30.190 29.460 -1.460 0.000 1.238 67 W HN 0.666 nan 8.180 nan 0.000 0.440 68 S N 5.251 120.552 115.700 -0.666 0.000 2.462 68 S HA 0.299 4.768 4.470 -0.001 0.000 0.294 68 S C -0.241 174.045 174.600 -0.524 0.000 1.144 68 S CA -0.772 57.265 58.200 -0.272 0.000 1.088 68 S CB 2.117 65.310 63.200 -0.012 0.000 1.009 68 S HN 0.555 nan 8.310 nan 0.000 0.484 69 K N 1.533 121.848 120.400 -0.141 0.000 2.489 69 K HA -0.042 4.277 4.320 -0.001 0.000 0.278 69 K C -0.426 176.127 176.600 -0.077 0.000 1.000 69 K CA 0.621 56.910 56.287 0.003 0.000 1.012 69 K CB -0.033 32.533 32.500 0.109 0.000 0.903 69 K HN 0.780 nan 8.250 nan 0.000 0.485 70 D N 1.987 122.385 120.400 -0.002 0.000 3.059 70 D HA -0.235 4.405 4.640 -0.001 0.000 0.220 70 D C 0.482 176.706 176.300 -0.126 0.000 1.169 70 D CA 1.453 55.442 54.000 -0.018 0.000 0.902 70 D CB -0.923 39.880 40.800 0.005 0.000 1.116 70 D HN 0.567 nan 8.370 nan 0.000 0.417 71 I N -1.856 118.532 120.570 -0.303 0.000 3.669 71 I HA 0.435 4.605 4.170 -0.001 0.000 0.255 71 I C 1.534 177.350 176.117 -0.502 0.000 1.144 71 I CA 0.563 61.664 61.300 -0.332 0.000 1.447 71 I CB 0.570 38.384 38.000 -0.309 0.000 1.622 71 I HN 0.222 nan 8.210 nan 0.000 0.435 72 G N -0.167 108.034 108.800 -0.999 0.000 2.291 72 G HA2 0.027 3.987 3.960 -0.001 0.000 0.249 72 G HA3 0.027 3.987 3.960 -0.001 0.000 0.249 72 G C -1.717 172.477 174.900 -1.176 0.000 1.340 72 G CA -0.859 43.459 45.100 -1.304 0.000 1.017 72 G HN -0.030 nan 8.290 nan 0.000 0.470 73 Y N 1.157 121.244 120.300 -0.354 0.000 2.359 73 Y HA 0.535 5.084 4.550 -0.001 0.000 0.330 73 Y C 1.124 176.949 175.900 -0.125 0.000 1.143 73 Y CA 0.601 58.615 58.100 -0.143 0.000 1.318 73 Y CB 1.619 39.947 38.460 -0.220 0.000 1.234 73 Y HN 0.620 nan 8.280 nan 0.000 0.522 74 S N 4.749 120.548 115.700 0.165 0.000 2.454 74 S HA 0.604 5.073 4.470 -0.001 0.000 0.306 74 S C -1.398 173.416 174.600 0.357 0.000 1.100 74 S CA -0.596 57.711 58.200 0.177 0.000 1.087 74 S CB 0.349 63.623 63.200 0.123 0.000 1.019 74 S HN 0.457 nan 8.310 nan 0.000 0.480 75 F N 3.696 123.747 119.950 0.169 0.000 2.477 75 F HA 0.622 5.149 4.527 -0.001 0.000 0.335 75 F C -0.480 175.400 175.800 0.134 0.000 1.130 75 F CA -0.244 57.905 58.000 0.248 0.000 0.948 75 F CB 1.915 41.156 39.000 0.401 0.000 1.154 75 F HN 0.601 nan 8.300 nan 0.000 0.439 76 T N 5.804 120.113 114.554 -0.408 0.000 2.824 76 T HA 0.640 4.990 4.350 -0.001 0.000 0.282 76 T C -1.104 173.223 174.700 -0.622 0.000 0.993 76 T CA -0.618 61.236 62.100 -0.411 0.000 0.967 76 T CB 1.621 70.354 68.868 -0.225 0.000 0.960 76 T HN 0.330 nan 8.240 nan 0.000 0.441 77 V N 2.144 121.716 119.914 -0.570 0.000 2.531 77 V HA 0.662 4.782 4.120 -0.001 0.000 0.301 77 V C 0.989 176.720 176.094 -0.606 0.000 1.034 77 V CA -0.445 61.487 62.300 -0.613 0.000 0.865 77 V CB 1.321 32.660 31.823 -0.807 0.000 0.995 77 V HN 1.212 nan 8.190 nan 0.000 0.424 78 G N 3.497 111.965 108.800 -0.554 0.000 2.341 78 G HA2 0.041 4.000 3.960 -0.001 0.000 0.292 78 G HA3 0.041 4.000 3.960 -0.001 0.000 0.292 78 G C 1.235 175.918 174.900 -0.361 0.000 1.021 78 G CA 1.034 45.779 45.100 -0.590 0.000 0.905 78 G HN 2.325 nan 8.290 nan 0.000 0.508 79 G N -2.209 106.439 108.800 -0.253 0.000 2.253 79 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.251 79 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.251 79 G C 0.577 175.367 174.900 -0.182 0.000 0.998 79 G CA 0.704 45.699 45.100 -0.176 0.000 0.621 79 G HN 1.738 nan 8.290 nan 0.000 0.524 80 S N 0.947 116.510 115.700 -0.228 0.000 2.489 80 S HA 0.520 4.989 4.470 -0.001 0.000 0.277 80 S C -0.046 174.451 174.600 -0.171 0.000 1.230 80 S CA -0.259 57.834 58.200 -0.178 0.000 1.053 80 S CB 1.795 64.894 63.200 -0.168 0.000 0.955 80 S HN 0.503 nan 8.310 nan 0.000 0.488 81 E N 3.412 123.535 120.200 -0.127 0.000 2.179 81 E HA 0.580 4.930 4.350 -0.001 0.000 0.275 81 E C -0.761 175.793 176.600 -0.075 0.000 0.945 81 E CA -0.697 55.640 56.400 -0.105 0.000 0.792 81 E CB 0.783 30.416 29.700 -0.111 0.000 1.125 81 E HN 0.689 nan 8.360 nan 0.000 0.397 82 I N 0.434 120.982 120.570 -0.037 0.000 2.892 82 I HA 0.509 4.679 4.170 -0.001 0.000 0.306 82 I C -1.382 174.645 176.117 -0.151 0.000 1.078 82 I CA -1.304 59.934 61.300 -0.104 0.000 1.032 82 I CB 1.348 39.275 38.000 -0.121 0.000 1.229 82 I HN 0.315 nan 8.210 nan 0.000 0.435 83 L N 3.030 124.074 121.223 -0.298 0.000 2.330 83 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 83 L C -1.045 175.485 176.870 -0.568 0.000 1.013 83 L CA -0.078 54.587 54.840 -0.290 0.000 0.816 83 L CB 1.373 43.301 42.059 -0.217 0.000 1.287 83 L HN 0.444 nan 8.230 nan 0.000 0.435 84 F N 0.622 120.449 119.950 -0.205 0.000 2.552 84 F HA 0.377 4.904 4.527 -0.001 0.000 0.369 84 F C 0.433 176.148 175.800 -0.142 0.000 1.112 84 F CA -0.871 57.004 58.000 -0.209 0.000 1.129 84 F CB 0.922 39.672 39.000 -0.416 0.000 1.360 84 F HN 0.392 nan 8.300 nan 0.000 0.473 85 E N 1.420 121.607 120.200 -0.022 0.000 2.481 85 E HA 0.264 4.613 4.350 -0.001 0.000 0.263 85 E C -0.722 175.895 176.600 0.029 0.000 0.992 85 E CA 0.425 56.794 56.400 -0.052 0.000 0.938 85 E CB 0.712 30.381 29.700 -0.052 0.000 0.933 85 E HN 0.260 nan 8.360 nan 0.000 0.453 86 V N 5.576 125.485 119.914 -0.008 0.000 2.498 86 V HA 0.305 4.424 4.120 -0.001 0.000 0.283 86 V C -2.291 173.868 176.094 0.108 0.000 1.015 86 V CA -1.468 60.901 62.300 0.115 0.000 0.867 86 V CB 1.495 33.480 31.823 0.271 0.000 1.025 86 V HN 0.628 nan 8.190 nan 0.000 0.441 87 P HA 0.475 nan 4.420 nan 0.000 0.282 87 P C -0.120 177.243 177.300 0.105 0.000 1.259 87 P CA -0.446 62.703 63.100 0.082 0.000 0.826 87 P CB 0.520 32.250 31.700 0.049 0.000 1.064 88 E N -0.891 119.367 120.200 0.097 0.000 2.230 88 E HA -0.185 4.164 4.350 -0.001 0.000 0.206 88 E C -0.820 175.843 176.600 0.104 0.000 1.309 88 E CA -0.099 56.353 56.400 0.087 0.000 0.697 88 E CB -2.049 27.689 29.700 0.064 0.000 1.146 88 E HN 0.115 nan 8.360 nan 0.000 0.363 89 V N 1.342 121.336 119.914 0.133 0.000 2.763 89 V HA 0.249 4.369 4.120 -0.001 0.000 0.306 89 V C 0.590 176.723 176.094 0.064 0.000 1.059 89 V CA 1.153 63.521 62.300 0.113 0.000 1.138 89 V CB 1.567 33.447 31.823 0.094 0.000 0.940 89 V HN 0.595 nan 8.190 nan 0.000 0.489 90 T N 4.406 118.988 114.554 0.046 0.000 2.925 90 T HA 0.363 4.713 4.350 -0.001 0.000 0.285 90 T C -0.543 174.174 174.700 0.028 0.000 1.021 90 T CA -0.249 61.872 62.100 0.036 0.000 1.042 90 T CB 1.509 70.396 68.868 0.032 0.000 1.037 90 T HN 0.872 nan 8.240 nan 0.000 0.481 91 V N 4.409 124.352 119.914 0.048 0.000 2.326 91 V HA 0.707 4.827 4.120 -0.001 0.000 0.249 91 V C -0.107 176.048 176.094 0.101 0.000 1.114 91 V CA 0.538 62.897 62.300 0.098 0.000 1.028 91 V CB -1.207 30.678 31.823 0.104 0.000 1.170 91 V HN 1.078 nan 8.190 nan 0.000 0.494 92 A N 6.803 129.643 122.820 0.034 0.000 2.601 92 A HA 0.842 5.162 4.320 -0.001 0.000 0.291 92 A C -3.201 174.102 177.584 -0.469 0.000 1.075 92 A CA -1.348 50.547 52.037 -0.237 0.000 0.671 92 A CB 1.450 20.364 19.000 -0.144 0.000 1.277 92 A HN 0.545 nan 8.150 nan 0.000 0.417 93 P HA 0.321 nan 4.420 nan 0.000 0.265 93 P C -0.720 176.373 177.300 -0.345 0.000 1.187 93 P CA 0.140 62.921 63.100 -0.532 0.000 0.766 93 P CB 0.531 32.075 31.700 -0.260 0.000 0.820 94 V N 3.294 122.900 119.914 -0.514 0.000 2.680 94 V HA 0.300 4.420 4.120 -0.001 0.000 0.309 94 V C -0.092 175.716 176.094 -0.477 0.000 1.052 94 V CA -0.537 61.484 62.300 -0.465 0.000 0.908 94 V CB 1.681 33.129 31.823 -0.626 0.000 1.001 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 H N 5.595 124.387 119.070 -0.464 0.000 2.466 95 H HA 0.674 5.230 4.556 -0.001 0.000 0.338 95 H C -1.032 174.061 175.328 -0.391 0.000 1.091 95 H CA -0.484 55.188 56.048 -0.627 0.000 1.207 95 H CB 1.819 31.166 29.762 -0.692 0.000 1.466 95 H HN 0.755 nan 8.280 nan 0.000 0.493 96 I N 2.045 122.114 120.570 -0.835 0.000 2.689 96 I HA 0.471 4.640 4.170 -0.001 0.000 0.299 96 I C -1.229 174.395 176.117 -0.821 0.000 1.059 96 I CA -0.789 60.083 61.300 -0.714 0.000 1.055 96 I CB 2.035 39.666 38.000 -0.615 0.000 1.243 96 I HN 0.397 nan 8.210 nan 0.000 0.425 97 c N 3.057 121.253 118.600 -0.672 0.000 2.498 97 c HA 0.821 5.390 4.570 -0.001 0.000 0.316 97 c C 0.094 173.809 174.090 -0.625 0.000 1.209 97 c CA -0.093 55.892 56.329 -0.574 0.000 1.518 97 c CB 1.765 43.953 42.510 -0.537 0.000 2.147 97 c HN 0.892 nan 8.230 nan 0.000 0.483 98 T N 2.029 116.263 114.554 -0.533 0.000 2.952 98 T HA 0.774 5.124 4.350 -0.001 0.000 0.305 98 T C -0.781 173.727 174.700 -0.321 0.000 1.064 98 T CA -0.176 61.587 62.100 -0.561 0.000 1.008 98 T CB 1.151 69.583 68.868 -0.726 0.000 1.078 98 T HN 0.978 nan 8.240 nan 0.000 0.459 99 S N 3.475 118.983 115.700 -0.318 0.000 2.595 99 S HA 0.847 5.316 4.470 -0.001 0.000 0.281 99 S C -1.725 172.753 174.600 -0.203 0.000 1.117 99 S CA -0.927 57.102 58.200 -0.285 0.000 0.873 99 S CB 1.792 64.846 63.200 -0.244 0.000 1.108 99 S HN 0.923 nan 8.310 nan 0.000 0.477 100 W N 1.481 122.421 121.300 -0.600 0.000 3.274 100 W HA 0.645 5.305 4.660 -0.001 0.000 0.327 100 W C -1.769 174.590 176.519 -0.268 0.000 1.172 100 W CA -0.358 56.765 57.345 -0.370 0.000 1.217 100 W CB 1.351 30.590 29.460 -0.367 0.000 1.376 100 W HN 0.954 nan 8.180 nan 0.000 0.507 101 E N 3.871 123.444 120.200 -1.045 0.000 2.218 101 E HA 0.240 4.589 4.350 -0.001 0.000 0.263 101 E C 0.121 175.916 176.600 -1.340 0.000 0.879 101 E CA -0.131 55.671 56.400 -0.997 0.000 0.762 101 E CB 2.446 31.878 29.700 -0.446 0.000 1.166 101 E HN 0.463 nan 8.360 nan 0.000 0.415 102 S N 3.509 118.402 115.700 -1.345 0.000 2.356 102 S HA -0.193 4.276 4.470 -0.001 0.000 0.223 102 S C 1.889 176.327 174.600 -0.270 0.000 1.032 102 S CA 1.840 59.631 58.200 -0.682 0.000 1.005 102 S CB -0.225 62.859 63.200 -0.195 0.000 0.867 102 S HN 0.639 nan 8.310 nan 0.000 0.449 103 A N 0.699 123.381 122.820 -0.232 0.000 1.958 103 A HA -0.119 4.201 4.320 -0.001 0.000 0.221 103 A C 2.367 179.894 177.584 -0.094 0.000 1.178 103 A CA 2.602 54.569 52.037 -0.115 0.000 0.642 103 A CB -0.769 18.172 19.000 -0.098 0.000 0.816 103 A HN 0.896 nan 8.150 nan 0.000 0.453 104 S N -4.314 111.301 115.700 -0.142 0.000 2.593 104 S HA 0.432 4.901 4.470 -0.001 0.000 0.235 104 S C 1.461 176.023 174.600 -0.063 0.000 1.059 104 S CA 1.109 59.257 58.200 -0.087 0.000 0.953 104 S CB 0.171 63.317 63.200 -0.090 0.000 0.897 104 S HN 1.994 nan 8.310 nan 0.000 0.507 105 G N 1.656 110.385 108.800 -0.119 0.000 2.184 105 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.264 105 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.264 105 G C 0.024 174.949 174.900 0.041 0.000 0.975 105 G CA 0.268 45.375 45.100 0.012 0.000 0.642 105 G HN 0.606 nan 8.290 nan 0.000 0.536 106 I N 1.419 121.959 120.570 -0.050 0.000 2.533 106 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 106 I C 1.068 177.219 176.117 0.057 0.000 1.109 106 I CA -0.273 61.032 61.300 0.009 0.000 1.412 106 I CB 1.088 39.070 38.000 -0.030 0.000 1.396 106 I HN 0.195 nan 8.210 nan 0.000 0.543 107 V N 3.653 123.671 119.914 0.173 0.000 2.667 107 V HA 0.599 4.719 4.120 -0.001 0.000 0.308 107 V C -0.441 175.724 176.094 0.118 0.000 1.048 107 V CA -0.567 61.854 62.300 0.203 0.000 0.928 107 V CB 1.843 33.915 31.823 0.414 0.000 1.004 107 V HN 0.735 nan 8.190 nan 0.000 0.444 108 E N 2.918 123.119 120.200 0.003 0.000 2.256 108 E HA 0.582 4.932 4.350 -0.001 0.000 0.267 108 E C -1.911 174.586 176.600 -0.172 0.000 0.892 108 E CA -0.473 55.912 56.400 -0.026 0.000 0.775 108 E CB 2.910 32.689 29.700 0.132 0.000 1.207 108 E HN 0.737 nan 8.360 nan 0.000 0.420 109 F N 2.286 121.898 119.950 -0.563 0.000 2.539 109 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 109 F C -1.675 173.778 175.800 -0.578 0.000 1.148 109 F CA -0.611 56.937 58.000 -0.754 0.000 0.940 109 F CB 0.906 38.911 39.000 -1.658 0.000 1.194 109 F HN 0.416 nan 8.300 nan 0.000 0.438 110 W N 6.157 127.059 121.300 -0.664 0.000 2.475 110 W HA 0.685 5.345 4.660 -0.000 0.000 0.317 110 W C -1.344 174.878 176.519 -0.494 0.000 1.046 110 W CA -1.045 56.023 57.345 -0.463 0.000 1.215 110 W CB 1.684 30.894 29.460 -0.417 0.000 1.335 110 W HN 0.159 nan 8.180 nan 0.000 0.471 111 V N 4.362 124.186 119.914 -0.150 0.000 2.409 111 V HA 0.189 4.308 4.120 -0.001 0.000 0.291 111 V C -0.178 175.805 176.094 -0.185 0.000 1.020 111 V CA -0.993 61.211 62.300 -0.161 0.000 0.848 111 V CB 1.384 33.180 31.823 -0.045 0.000 0.990 111 V HN 0.659 nan 8.190 nan 0.000 0.430 112 D N 4.493 124.749 120.400 -0.240 0.000 2.708 112 D HA -0.204 4.435 4.640 -0.001 0.000 0.236 112 D C 1.324 177.002 176.300 -1.038 0.000 1.146 112 D CA 1.682 55.410 54.000 -0.453 0.000 0.662 112 D CB -0.975 39.725 40.800 -0.166 0.000 1.059 112 D HN 1.399 nan 8.370 nan 0.000 0.428 113 G N -1.084 107.155 108.800 -0.935 0.000 2.199 113 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 113 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 113 G C 0.199 175.052 174.900 -0.078 0.000 0.982 113 G CA 0.540 45.203 45.100 -0.729 0.000 0.632 113 G HN 0.336 nan 8.290 nan 0.000 0.529 114 K N 1.248 121.583 120.400 -0.109 0.000 2.235 114 K HA 0.514 4.834 4.320 -0.001 0.000 0.266 114 K C -2.785 173.602 176.600 -0.354 0.000 0.980 114 K CA -2.093 54.115 56.287 -0.133 0.000 0.849 114 K CB 2.455 34.869 32.500 -0.144 0.000 1.098 114 K HN 0.109 nan 8.250 nan 0.000 0.445 115 P HA 0.217 nan 4.420 nan 0.000 0.281 115 P C -0.137 176.759 177.300 -0.673 0.000 1.252 115 P CA -0.431 61.827 63.100 -1.404 0.000 0.778 115 P CB 0.711 31.383 31.700 -1.713 0.000 0.895 116 R N 1.575 121.750 120.500 -0.541 0.000 2.580 116 R HA 0.330 4.669 4.340 -0.001 0.000 0.267 116 R C 0.265 176.447 176.300 -0.196 0.000 1.125 116 R CA -1.071 54.886 56.100 -0.239 0.000 1.188 116 R CB 0.117 30.343 30.300 -0.125 0.000 1.155 116 R HN 0.291 nan 8.270 nan 0.000 0.586 117 V N 1.516 121.414 119.914 -0.027 0.000 3.096 117 V HA 0.028 4.148 4.120 -0.001 0.000 0.306 117 V C 0.589 176.716 176.094 0.054 0.000 1.088 117 V CA 0.119 62.408 62.300 -0.017 0.000 1.129 117 V CB 0.495 32.320 31.823 0.003 0.000 1.014 117 V HN 0.535 nan 8.190 nan 0.000 0.486 118 R N 4.124 124.632 120.500 0.014 0.000 2.539 118 R HA 0.448 4.788 4.340 -0.001 0.000 0.275 118 R C -0.468 175.880 176.300 0.081 0.000 1.077 118 R CA -0.220 55.913 56.100 0.054 0.000 1.097 118 R CB 0.744 31.052 30.300 0.014 0.000 1.018 118 R HN 0.680 nan 8.270 nan 0.000 0.483 119 K N 0.108 120.583 120.400 0.126 0.000 2.399 119 K HA 0.388 4.707 4.320 -0.001 0.000 0.260 119 K C -0.932 175.728 176.600 0.100 0.000 1.049 119 K CA -0.803 55.530 56.287 0.076 0.000 0.890 119 K CB 2.114 34.617 32.500 0.005 0.000 1.430 119 K HN 0.346 nan 8.250 nan 0.000 0.459 120 S N 0.712 116.458 115.700 0.076 0.000 2.482 120 S HA 0.718 5.187 4.470 -0.001 0.000 0.303 120 S C -1.796 172.884 174.600 0.134 0.000 1.091 120 S CA -0.664 57.596 58.200 0.099 0.000 1.057 120 S CB 0.565 63.799 63.200 0.057 0.000 1.031 120 S HN 0.400 nan 8.310 nan 0.000 0.485 121 L N 4.496 125.848 121.223 0.215 0.000 2.641 121 L HA 0.517 4.856 4.340 -0.001 0.000 0.261 121 L C -0.778 176.293 176.870 0.336 0.000 0.926 121 L CA -0.049 54.926 54.840 0.225 0.000 0.917 121 L CB 1.440 43.653 42.059 0.258 0.000 1.361 121 L HN 0.752 nan 8.230 nan 0.000 0.417 122 K N 2.750 123.267 120.400 0.195 0.000 3.278 122 K HA -0.225 4.095 4.320 -0.001 0.000 0.270 122 K C -0.012 176.857 176.600 0.448 0.000 0.955 122 K CA 0.757 57.187 56.287 0.238 0.000 0.723 122 K CB -0.810 31.703 32.500 0.020 0.000 1.382 122 K HN 0.738 nan 8.250 nan 0.000 0.461 123 K N 0.219 120.790 120.400 0.285 0.000 2.484 123 K HA 0.097 4.416 4.320 -0.001 0.000 0.280 123 K C 1.308 178.050 176.600 0.236 0.000 1.013 123 K CA 1.348 57.762 56.287 0.213 0.000 1.029 123 K CB 0.114 32.681 32.500 0.111 0.000 0.902 123 K HN 0.518 nan 8.250 nan 0.000 0.481 124 G N 2.760 111.689 108.800 0.215 0.000 2.205 124 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.261 124 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.261 124 G C -0.044 175.031 174.900 0.291 0.000 0.980 124 G CA 0.531 45.749 45.100 0.196 0.000 0.632 124 G HN 0.730 nan 8.290 nan 0.000 0.533 125 Y N 1.626 122.112 120.300 0.311 0.000 2.335 125 Y HA 0.496 5.045 4.550 -0.000 0.000 0.348 125 Y C 0.597 176.730 175.900 0.388 0.000 1.280 125 Y CA 1.219 59.497 58.100 0.298 0.000 1.504 125 Y CB 0.993 39.608 38.460 0.259 0.000 1.366 125 Y HN 0.092 nan 8.280 nan 0.000 0.621 126 T N 3.758 118.109 114.554 -0.338 0.000 2.881 126 T HA 0.366 4.715 4.350 -0.001 0.000 0.291 126 T C -1.307 173.284 174.700 -0.180 0.000 0.990 126 T CA -0.635 61.436 62.100 -0.048 0.000 0.976 126 T CB 0.964 69.798 68.868 -0.057 0.000 0.970 126 T HN 0.445 nan 8.240 nan 0.000 0.438 127 V N 3.211 123.239 119.914 0.190 0.000 2.498 127 V HA 0.529 4.648 4.120 -0.001 0.000 0.279 127 V C 1.234 177.430 176.094 0.171 0.000 1.048 127 V CA -0.388 62.026 62.300 0.189 0.000 0.967 127 V CB 1.291 33.190 31.823 0.126 0.000 0.988 127 V HN 1.024 nan 8.190 nan 0.000 0.473 128 G N 3.093 112.007 108.800 0.190 0.000 2.544 128 G HA2 0.406 4.366 3.960 -0.001 0.000 0.242 128 G HA3 0.406 4.366 3.960 -0.001 0.000 0.242 128 G C 0.772 175.823 174.900 0.250 0.000 1.247 128 G CA 0.234 45.443 45.100 0.181 0.000 0.840 128 G HN 1.042 nan 8.290 nan 0.000 0.578 129 A N 0.655 123.584 122.820 0.182 0.000 2.169 129 A HA 0.266 4.586 4.320 -0.001 0.000 0.210 129 A C 1.176 178.844 177.584 0.140 0.000 1.168 129 A CA 0.198 52.347 52.037 0.187 0.000 0.813 129 A CB 0.080 19.169 19.000 0.148 0.000 0.861 129 A HN 0.610 nan 8.150 nan 0.000 0.481 130 E N 1.255 121.524 120.200 0.115 0.000 1.861 130 E HA 0.484 4.834 4.350 -0.001 0.000 0.263 130 E C -0.618 176.090 176.600 0.180 0.000 1.137 130 E CA -0.297 56.167 56.400 0.108 0.000 0.944 130 E CB 0.081 29.806 29.700 0.042 0.000 1.092 130 E HN 0.414 nan 8.360 nan 0.000 0.420 131 A N 2.936 125.800 122.820 0.074 0.000 2.374 131 A HA 0.447 4.766 4.320 -0.001 0.000 0.317 131 A C -0.630 176.766 177.584 -0.314 0.000 1.094 131 A CA -0.688 51.235 52.037 -0.190 0.000 0.765 131 A CB 2.066 20.548 19.000 -0.862 0.000 1.268 131 A HN 0.380 nan 8.150 nan 0.000 0.438 132 S N 1.799 117.122 115.700 -0.628 0.000 2.448 132 S HA 0.589 5.059 4.470 -0.001 0.000 0.320 132 S C -0.634 173.648 174.600 -0.530 0.000 1.071 132 S CA -0.449 57.331 58.200 -0.701 0.000 1.113 132 S CB -0.504 61.991 63.200 -1.175 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.291 126.630 120.570 -0.385 0.000 2.330 133 I HA 0.480 4.649 4.170 -0.001 0.000 0.289 133 I C -0.426 175.544 176.117 -0.244 0.000 1.001 133 I CA -0.451 60.638 61.300 -0.352 0.000 1.193 133 I CB 1.213 39.080 38.000 -0.221 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.774 127.167 120.570 -0.294 0.000 2.533 134 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 134 I C -1.019 174.994 176.117 -0.173 0.000 1.056 134 I CA -0.846 60.349 61.300 -0.175 0.000 1.057 134 I CB 2.302 40.181 38.000 -0.202 0.000 1.240 134 I HN 0.261 nan 8.210 nan 0.000 0.423 135 L N 4.747 125.941 121.223 -0.047 0.000 2.309 135 L HA 0.666 5.006 4.340 -0.001 0.000 0.282 135 L C 0.943 177.716 176.870 -0.162 0.000 1.036 135 L CA 0.220 55.053 54.840 -0.011 0.000 0.806 135 L CB 1.014 43.194 42.059 0.201 0.000 1.220 135 L HN 0.896 nan 8.230 nan 0.000 0.429 136 G N 1.346 109.891 108.800 -0.425 0.000 2.232 136 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.226 136 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.226 136 G C 0.248 174.842 174.900 -0.510 0.000 0.996 136 G CA -0.345 44.221 45.100 -0.889 0.000 0.626 136 G HN 0.462 nan 8.290 nan 0.000 0.509 137 Q N -0.229 119.322 119.800 -0.415 0.000 2.456 137 Q HA 0.554 4.894 4.340 -0.001 0.000 0.284 137 Q C -1.373 174.492 176.000 -0.225 0.000 1.061 137 Q CA -0.769 54.777 55.803 -0.428 0.000 0.799 137 Q CB 1.930 30.014 28.738 -1.090 0.000 1.445 137 Q HN 0.253 nan 8.270 nan 0.000 0.411 138 E N 1.793 121.975 120.200 -0.029 0.000 2.134 138 E HA 0.190 4.540 4.350 -0.001 0.000 0.278 138 E C -0.987 175.710 176.600 0.162 0.000 0.959 138 E CA -0.336 56.115 56.400 0.086 0.000 0.783 138 E CB 0.951 30.760 29.700 0.180 0.000 1.095 138 E HN 0.424 nan 8.360 nan 0.000 0.399 139 Q N 2.902 122.768 119.800 0.110 0.000 2.296 139 Q HA 0.093 4.433 4.340 -0.001 0.000 0.262 139 Q C -0.194 175.815 176.000 0.016 0.000 0.981 139 Q CA -0.025 55.837 55.803 0.099 0.000 0.905 139 Q CB 0.900 29.639 28.738 0.002 0.000 1.186 139 Q HN 0.365 nan 8.270 nan 0.000 0.399 140 D N 0.249 120.635 120.400 -0.023 0.000 2.407 140 D HA 0.049 4.689 4.640 -0.001 0.000 0.208 140 D C -0.071 176.198 176.300 -0.053 0.000 1.083 140 D CA 0.439 54.413 54.000 -0.043 0.000 0.844 140 D CB 0.678 41.451 40.800 -0.045 0.000 0.967 140 D HN 0.475 nan 8.370 nan 0.000 0.506 141 S N -0.887 114.768 115.700 -0.075 0.000 2.607 141 S HA 0.389 4.859 4.470 -0.001 0.000 0.273 141 S C -0.632 173.959 174.600 -0.016 0.000 1.148 141 S CA -0.933 57.245 58.200 -0.037 0.000 0.833 141 S CB 1.152 64.312 63.200 -0.068 0.000 1.130 141 S HN -0.047 nan 8.310 nan 0.000 0.470 142 F N 2.407 122.302 119.950 -0.092 0.000 2.484 142 F HA 0.422 4.948 4.527 -0.001 0.000 0.355 142 F C 1.529 177.269 175.800 -0.100 0.000 1.170 142 F CA 1.526 59.474 58.000 -0.085 0.000 1.025 142 F CB -0.778 38.181 39.000 -0.068 0.000 1.107 142 F HN 1.283 nan 8.300 nan 0.000 0.589 143 G N 2.888 111.452 108.800 -0.393 0.000 2.157 143 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.239 143 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.239 143 G C 0.240 174.956 174.900 -0.307 0.000 0.982 143 G CA -0.215 44.690 45.100 -0.324 0.000 0.650 143 G HN 1.501 nan 8.290 nan 0.000 0.527 144 G N -1.103 107.426 108.800 -0.452 0.000 2.500 144 G HA2 0.578 4.537 3.960 -0.001 0.000 0.299 144 G HA3 0.578 4.537 3.960 -0.001 0.000 0.299 144 G C -0.124 174.232 174.900 -0.906 0.000 1.242 144 G CA 0.433 44.903 45.100 -1.049 0.000 0.859 144 G HN 1.244 nan 8.290 nan 0.000 0.481 145 N N -0.669 117.538 118.700 -0.822 0.000 2.726 145 N HA -0.148 4.592 4.740 -0.001 0.000 0.253 145 N C -0.545 174.797 175.510 -0.279 0.000 1.059 145 N CA 0.287 53.088 53.050 -0.416 0.000 0.701 145 N CB -0.969 37.386 38.487 -0.220 0.000 0.899 145 N HN 0.373 nan 8.380 nan 0.000 0.548 146 F N 1.037 120.939 119.950 -0.080 0.000 2.410 146 F HA 0.311 4.838 4.527 -0.001 0.000 0.334 146 F C 1.330 177.116 175.800 -0.024 0.000 1.134 146 F CA -0.541 57.418 58.000 -0.068 0.000 1.227 146 F CB 0.534 39.484 39.000 -0.084 0.000 1.194 146 F HN 0.018 nan 8.300 nan 0.000 0.571 147 E N 0.282 120.601 120.200 0.198 0.000 2.171 147 E HA 0.340 4.690 4.350 -0.001 0.000 0.271 147 E C 0.747 177.422 176.600 0.124 0.000 0.916 147 E CA -0.436 56.041 56.400 0.128 0.000 0.774 147 E CB 1.791 31.551 29.700 0.099 0.000 1.128 147 E HN 0.843 nan 8.360 nan 0.000 0.403 148 G N 1.424 110.287 108.800 0.104 0.000 2.448 148 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 148 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 148 G C 1.385 176.335 174.900 0.083 0.000 1.135 148 G CA 0.720 45.872 45.100 0.087 0.000 0.784 148 G HN 0.516 nan 8.290 nan 0.000 0.543 149 S N -0.662 115.094 115.700 0.093 0.000 2.603 149 S HA 0.087 4.556 4.470 -0.001 0.000 0.229 149 S C 1.516 176.203 174.600 0.145 0.000 0.972 149 S CA 0.551 58.814 58.200 0.105 0.000 0.935 149 S CB 0.099 63.356 63.200 0.097 0.000 0.769 149 S HN 0.508 nan 8.310 nan 0.000 0.536 150 Q N 1.238 121.130 119.800 0.153 0.000 2.118 150 Q HA 0.215 4.555 4.340 -0.001 0.000 0.219 150 Q C -0.150 175.929 176.000 0.133 0.000 0.794 150 Q CA -0.182 55.750 55.803 0.215 0.000 1.035 150 Q CB 1.183 30.110 28.738 0.314 0.000 1.177 150 Q HN 0.677 nan 8.270 nan 0.000 0.478 151 S N 0.200 115.937 115.700 0.060 0.000 2.603 151 S HA 0.400 4.870 4.470 -0.001 0.000 0.268 151 S C -0.193 174.363 174.600 -0.072 0.000 1.317 151 S CA -0.760 57.417 58.200 -0.038 0.000 1.012 151 S CB 1.243 64.417 63.200 -0.043 0.000 0.926 151 S HN 0.254 nan 8.310 nan 0.000 0.539 152 L N 2.512 123.610 121.223 -0.208 0.000 2.276 152 L HA 0.576 4.915 4.340 -0.001 0.000 0.286 152 L C -1.068 175.676 176.870 -0.210 0.000 1.061 152 L CA -0.280 54.406 54.840 -0.257 0.000 0.807 152 L CB 1.062 42.927 42.059 -0.323 0.000 1.177 152 L HN 0.612 nan 8.230 nan 0.000 0.429 153 V N 6.501 126.322 119.914 -0.155 0.000 2.313 153 V HA 0.938 5.057 4.120 -0.001 0.000 0.278 153 V C 0.547 176.629 176.094 -0.021 0.000 1.017 153 V CA 0.409 62.691 62.300 -0.029 0.000 0.823 153 V CB 0.048 31.850 31.823 -0.035 0.000 1.010 153 V HN 1.101 nan 8.190 nan 0.000 0.443 154 G N 4.772 113.646 108.800 0.123 0.000 2.347 154 G HA2 0.129 4.089 3.960 -0.001 0.000 0.224 154 G HA3 0.129 4.089 3.960 -0.001 0.000 0.224 154 G C -1.934 173.155 174.900 0.316 0.000 1.318 154 G CA -0.654 44.516 45.100 0.117 0.000 1.016 154 G HN 0.517 nan 8.290 nan 0.000 0.469 155 D N -0.175 120.450 120.400 0.374 0.000 2.269 155 D HA 0.779 5.419 4.640 -0.001 0.000 0.244 155 D C -0.330 176.375 176.300 0.676 0.000 0.992 155 D CA -0.086 54.224 54.000 0.517 0.000 0.894 155 D CB 2.440 43.512 40.800 0.454 0.000 1.248 155 D HN 0.699 nan 8.370 nan 0.000 0.468 156 I N -0.289 120.709 120.570 0.714 0.000 2.692 156 I HA 0.734 4.903 4.170 -0.001 0.000 0.293 156 I C -0.916 175.544 176.117 0.572 0.000 1.200 156 I CA -0.191 61.496 61.300 0.646 0.000 1.036 156 I CB 1.649 39.966 38.000 0.528 0.000 1.258 156 I HN 0.504 nan 8.210 nan 0.000 0.421 157 G N 3.395 112.403 108.800 0.346 0.000 2.619 157 G HA2 0.223 4.182 3.960 -0.001 0.000 0.305 157 G HA3 0.223 4.182 3.960 -0.001 0.000 0.305 157 G C -0.855 173.635 174.900 -0.684 0.000 1.330 157 G CA -0.650 44.354 45.100 -0.160 0.000 0.789 157 G HN 0.666 nan 8.290 nan 0.000 0.487 158 N N -1.181 116.590 118.700 -1.549 0.000 2.716 158 N HA -0.156 4.583 4.740 -0.001 0.000 0.250 158 N C 0.372 175.533 175.510 -0.582 0.000 1.033 158 N CA 0.988 53.424 53.050 -1.024 0.000 0.727 158 N CB -1.046 37.372 38.487 -0.116 0.000 0.950 158 N HN 0.545 nan 8.380 nan 0.000 0.541 159 V N 0.983 120.461 119.914 -0.726 0.000 2.470 159 V HA 0.186 4.305 4.120 -0.001 0.000 0.276 159 V C 0.743 176.943 176.094 0.176 0.000 1.040 159 V CA -0.095 62.176 62.300 -0.049 0.000 1.008 159 V CB 0.950 32.920 31.823 0.244 0.000 0.990 159 V HN 0.229 nan 8.190 nan 0.000 0.477 160 N N 4.895 123.636 118.700 0.068 0.000 2.284 160 N HA 0.667 5.407 4.740 -0.001 0.000 0.289 160 N C -1.073 174.350 175.510 -0.145 0.000 1.179 160 N CA -0.698 52.316 53.050 -0.060 0.000 0.774 160 N CB 2.947 41.327 38.487 -0.178 0.000 1.548 160 N HN 0.621 nan 8.380 nan 0.000 0.473 161 M N 1.173 120.596 119.600 -0.296 0.000 2.324 161 M HA 0.456 4.936 4.480 -0.001 0.000 0.288 161 M C -1.892 174.331 176.300 -0.128 0.000 1.097 161 M CA -0.540 54.738 55.300 -0.037 0.000 0.928 161 M CB 2.370 35.029 32.600 0.098 0.000 1.648 161 M HN 0.505 nan 8.290 nan 0.000 0.460 162 W N 2.225 123.504 121.300 -0.034 0.000 2.655 162 W HA 0.312 4.972 4.660 -0.001 0.000 0.358 162 W C 0.020 176.549 176.519 0.016 0.000 1.100 162 W CA -0.539 56.746 57.345 -0.101 0.000 1.195 162 W CB 1.495 30.622 29.460 -0.556 0.000 1.403 162 W HN 0.707 nan 8.180 nan 0.000 0.589 163 D N -0.221 120.403 120.400 0.374 0.000 2.358 163 D HA 0.095 4.734 4.640 -0.001 0.000 0.224 163 D C -0.303 176.269 176.300 0.454 0.000 1.123 163 D CA 0.014 54.253 54.000 0.399 0.000 0.833 163 D CB -0.562 40.455 40.800 0.361 0.000 0.946 163 D HN 0.141 nan 8.370 nan 0.000 0.505 164 F N -2.181 117.922 119.950 0.255 0.000 2.726 164 F HA 0.670 5.197 4.527 -0.001 0.000 0.324 164 F C -1.031 174.787 175.800 0.030 0.000 1.140 164 F CA -1.839 56.232 58.000 0.119 0.000 0.964 164 F CB 0.818 39.867 39.000 0.082 0.000 1.399 164 F HN -0.306 nan 8.300 nan 0.000 0.491 165 V N 3.215 123.182 119.914 0.089 0.000 2.432 165 V HA 0.231 4.350 4.120 -0.001 0.000 0.271 165 V C -0.072 175.936 176.094 -0.143 0.000 1.046 165 V CA -0.467 61.764 62.300 -0.115 0.000 0.945 165 V CB 0.662 32.436 31.823 -0.082 0.000 0.992 165 V HN 0.533 nan 8.190 nan 0.000 0.471 166 L N 5.402 126.362 121.223 -0.438 0.000 2.455 166 L HA 0.193 4.533 4.340 -0.001 0.000 0.272 166 L C 0.991 177.678 176.870 -0.305 0.000 1.174 166 L CA 0.835 55.388 54.840 -0.477 0.000 0.869 166 L CB 1.073 42.636 42.059 -0.826 0.000 1.130 166 L HN 0.923 nan 8.230 nan 0.000 0.474 167 S N 4.242 119.820 115.700 -0.205 0.000 2.593 167 S HA 0.321 4.791 4.470 -0.001 0.000 0.269 167 S C -1.774 172.682 174.600 -0.240 0.000 1.334 167 S CA -0.945 57.168 58.200 -0.145 0.000 1.015 167 S CB 0.626 63.779 63.200 -0.078 0.000 0.912 167 S HN 0.526 nan 8.310 nan 0.000 0.541 168 P HA -0.103 nan 4.420 nan 0.000 0.216 168 P C 0.820 177.990 177.300 -0.217 0.000 1.150 168 P CA 1.275 64.281 63.100 -0.157 0.000 0.843 168 P CB -0.033 31.768 31.700 0.169 0.000 0.787 169 D N -0.374 119.952 120.400 -0.123 0.000 2.117 169 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 169 D C 1.842 178.049 176.300 -0.156 0.000 0.987 169 D CA 1.124 55.063 54.000 -0.102 0.000 0.829 169 D CB -0.367 40.402 40.800 -0.053 0.000 0.961 169 D HN 0.349 nan 8.370 nan 0.000 0.460 170 E N 0.536 120.616 120.200 -0.200 0.000 2.051 170 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 170 E C 2.397 178.778 176.600 -0.366 0.000 0.991 170 E CA 0.478 56.735 56.400 -0.238 0.000 0.799 170 E CB -0.032 29.514 29.700 -0.257 0.000 0.748 170 E HN 0.282 nan 8.360 nan 0.000 0.449 171 I N 1.591 121.837 120.570 -0.540 0.000 2.286 171 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 171 I C 2.501 178.339 176.117 -0.465 0.000 1.115 171 I CA 0.725 61.602 61.300 -0.704 0.000 1.392 171 I CB -0.326 36.900 38.000 -1.290 0.000 1.065 171 I HN 0.210 nan 8.210 nan 0.000 0.418 172 N N 0.632 119.122 118.700 -0.351 0.000 2.058 172 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 172 N C 2.001 177.471 175.510 -0.068 0.000 1.037 172 N CA 2.405 55.371 53.050 -0.140 0.000 0.848 172 N CB -0.039 38.408 38.487 -0.068 0.000 1.021 172 N HN 0.417 nan 8.380 nan 0.000 0.422 173 T N -0.240 114.266 114.554 -0.081 0.000 2.759 173 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 173 T C 2.221 176.907 174.700 -0.023 0.000 1.042 173 T CA 1.053 63.138 62.100 -0.025 0.000 1.140 173 T CB -0.602 68.272 68.868 0.011 0.000 0.864 173 T HN 0.221 nan 8.240 nan 0.000 0.455 174 I N -0.196 120.299 120.570 -0.125 0.000 2.208 174 I HA -0.120 4.050 4.170 -0.001 0.000 0.245 174 I C 2.475 178.494 176.117 -0.163 0.000 1.097 174 I CA 1.933 63.108 61.300 -0.209 0.000 1.363 174 I CB -0.488 37.245 38.000 -0.445 0.000 1.051 174 I HN 0.258 nan 8.210 nan 0.000 0.413 175 Y N 0.958 121.071 120.300 -0.311 0.000 2.200 175 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 175 Y C 2.169 177.931 175.900 -0.230 0.000 1.137 175 Y CA 1.373 59.221 58.100 -0.420 0.000 1.163 175 Y CB -0.007 38.247 38.460 -0.342 0.000 0.988 175 Y HN -0.018 nan 8.280 nan 0.000 0.518 176 L N -0.311 120.786 121.223 -0.209 0.000 2.478 176 L HA 0.160 4.499 4.340 -0.001 0.000 0.223 176 L C 1.920 178.711 176.870 -0.131 0.000 1.140 176 L CA 1.624 56.343 54.840 -0.201 0.000 0.842 176 L CB -1.202 40.822 42.059 -0.058 0.000 0.953 176 L HN 0.599 nan 8.230 nan 0.000 0.452 177 G N -1.631 107.132 108.800 -0.062 0.000 2.184 177 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.206 177 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.206 177 G C 0.846 175.809 174.900 0.106 0.000 0.995 177 G CA -0.015 45.103 45.100 0.030 0.000 0.651 177 G HN 0.607 nan 8.290 nan 0.000 0.511 178 G N 0.550 109.412 108.800 0.104 0.000 2.785 178 G HA2 0.441 4.401 3.960 -0.001 0.000 0.256 178 G HA3 0.441 4.401 3.960 -0.001 0.000 0.256 178 G C -1.690 173.350 174.900 0.232 0.000 1.248 178 G CA 0.192 45.370 45.100 0.130 0.000 0.914 178 G HN 0.357 nan 8.290 nan 0.000 0.580 179 P HA 0.564 nan 4.420 nan 0.000 0.281 179 P C -0.782 176.670 177.300 0.253 0.000 1.249 179 P CA -0.304 62.842 63.100 0.076 0.000 0.810 179 P CB 0.926 32.650 31.700 0.041 0.000 1.008 180 F N -2.426 117.604 119.950 0.133 0.000 2.770 180 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 180 F C -1.480 174.440 175.800 0.201 0.000 1.154 180 F CA -1.055 57.066 58.000 0.202 0.000 0.923 180 F CB 0.748 39.921 39.000 0.289 0.000 1.301 180 F HN 0.253 nan 8.300 nan 0.000 0.449 181 S N 0.828 116.803 115.700 0.460 0.000 2.745 181 S HA 0.705 5.174 4.470 -0.001 0.000 0.283 181 S C -3.237 171.525 174.600 0.269 0.000 1.170 181 S CA -1.265 57.094 58.200 0.265 0.000 1.119 181 S CB 1.008 64.300 63.200 0.154 0.000 1.035 181 S HN 0.531 nan 8.310 nan 0.000 0.483 182 P HA 0.324 nan 4.420 nan 0.000 0.275 182 P C -0.031 177.112 177.300 -0.262 0.000 1.228 182 P CA -0.532 62.110 63.100 -0.763 0.000 0.786 182 P CB 0.480 31.575 31.700 -1.010 0.000 0.927 183 N N 0.859 119.464 118.700 -0.158 0.000 2.204 183 N HA 0.063 4.803 4.740 -0.001 0.000 0.219 183 N C 0.208 175.754 175.510 0.060 0.000 1.151 183 N CA -0.093 52.988 53.050 0.052 0.000 0.867 183 N CB -0.185 38.425 38.487 0.205 0.000 1.043 183 N HN 0.148 nan 8.380 nan 0.000 0.516 184 V N -0.789 119.124 119.914 -0.002 0.000 3.278 184 V HA 0.357 4.477 4.120 -0.001 0.000 0.215 184 V C -0.401 175.736 176.094 0.072 0.000 1.287 184 V CA 0.231 62.577 62.300 0.076 0.000 1.302 184 V CB 0.120 32.023 31.823 0.133 0.000 1.228 184 V HN 0.029 nan 8.190 nan 0.000 0.523 185 L N 2.081 123.324 121.223 0.033 0.000 2.341 185 L HA 0.595 4.934 4.340 -0.001 0.000 0.278 185 L C -0.591 176.293 176.870 0.023 0.000 1.005 185 L CA -0.027 54.866 54.840 0.088 0.000 0.818 185 L CB 1.269 43.445 42.059 0.195 0.000 1.259 185 L HN 0.195 nan 8.230 nan 0.000 0.418 186 N N 1.777 120.532 118.700 0.092 0.000 2.491 186 N HA 0.086 4.826 4.740 -0.001 0.000 0.274 186 N C 0.425 176.065 175.510 0.215 0.000 1.023 186 N CA -0.499 52.614 53.050 0.105 0.000 0.902 186 N CB 1.133 39.646 38.487 0.043 0.000 1.267 186 N HN 0.698 nan 8.380 nan 0.000 0.503 187 W N 3.789 125.135 121.300 0.076 0.000 2.364 187 W HA -0.087 4.573 4.660 -0.000 0.000 0.281 187 W C 0.718 177.274 176.519 0.061 0.000 1.219 187 W CA 0.748 58.149 57.345 0.095 0.000 1.220 187 W CB 0.446 29.988 29.460 0.136 0.000 1.127 187 W HN 0.562 nan 8.180 nan 0.000 0.556 188 R N -0.346 120.230 120.500 0.128 0.000 2.297 188 R HA 0.093 4.433 4.340 -0.001 0.000 0.197 188 R C 0.481 176.767 176.300 -0.024 0.000 0.943 188 R CA 0.694 56.801 56.100 0.012 0.000 1.038 188 R CB 0.141 30.447 30.300 0.010 0.000 0.957 188 R HN -0.044 nan 8.270 nan 0.000 0.484 189 A N 0.828 123.646 122.820 -0.003 0.000 3.409 189 A HA 0.253 4.573 4.320 -0.001 0.000 0.282 189 A C -1.280 176.321 177.584 0.028 0.000 1.064 189 A CA -0.594 51.444 52.037 0.002 0.000 0.889 189 A CB 0.310 19.317 19.000 0.012 0.000 1.251 189 A HN 0.099 nan 8.150 nan 0.000 0.538 190 L N 0.999 122.230 121.223 0.014 0.000 2.275 190 L HA 0.493 4.833 4.340 -0.001 0.000 0.288 190 L C -0.160 176.814 176.870 0.172 0.000 1.046 190 L CA 0.130 55.023 54.840 0.089 0.000 0.805 190 L CB 0.920 42.962 42.059 -0.029 0.000 1.193 190 L HN 0.368 nan 8.230 nan 0.000 0.426 191 K N 6.469 126.961 120.400 0.155 0.000 2.281 191 K HA 0.448 4.768 4.320 -0.001 0.000 0.272 191 K C -1.452 175.253 176.600 0.175 0.000 1.048 191 K CA -0.414 55.930 56.287 0.096 0.000 0.898 191 K CB 0.926 33.453 32.500 0.046 0.000 1.128 191 K HN 0.594 nan 8.250 nan 0.000 0.460 192 Y N -0.754 119.560 120.300 0.023 0.000 2.644 192 Y HA 0.540 5.090 4.550 -0.001 0.000 0.338 192 Y C -1.189 174.700 175.900 -0.018 0.000 1.119 192 Y CA -1.362 56.751 58.100 0.021 0.000 1.060 192 Y CB 1.646 40.148 38.460 0.070 0.000 1.294 192 Y HN 0.476 nan 8.280 nan 0.000 0.472 193 E N 1.642 121.898 120.200 0.092 0.000 2.275 193 E HA 0.634 4.984 4.350 -0.001 0.000 0.270 193 E C -2.036 174.543 176.600 -0.034 0.000 0.882 193 E CA -0.924 55.453 56.400 -0.038 0.000 0.758 193 E CB 2.439 32.114 29.700 -0.042 0.000 1.195 193 E HN 0.681 nan 8.360 nan 0.000 0.419 194 V N 3.325 123.188 119.914 -0.085 0.000 2.612 194 V HA 0.398 4.518 4.120 -0.001 0.000 0.301 194 V C -0.433 175.473 176.094 -0.314 0.000 1.046 194 V CA -0.598 61.580 62.300 -0.204 0.000 0.946 194 V CB 1.639 33.382 31.823 -0.135 0.000 1.003 194 V HN 0.700 nan 8.190 nan 0.000 0.459 195 Q N 1.815 121.315 119.800 -0.499 0.000 2.285 195 Q HA 0.647 4.987 4.340 -0.001 0.000 0.269 195 Q C -0.040 175.748 176.000 -0.354 0.000 1.030 195 Q CA 0.787 56.292 55.803 -0.497 0.000 0.788 195 Q CB 1.735 29.935 28.738 -0.896 0.000 1.266 195 Q HN 1.259 nan 8.270 nan 0.000 0.438 196 G N 2.802 111.475 108.800 -0.212 0.000 2.542 196 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.235 196 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.235 196 G C -0.698 174.073 174.900 -0.215 0.000 1.286 196 G CA -0.167 44.849 45.100 -0.140 0.000 0.904 196 G HN 0.590 nan 8.290 nan 0.000 0.577 197 E N 0.123 120.225 120.200 -0.164 0.000 1.852 197 E HA 0.501 4.851 4.350 -0.001 0.000 0.276 197 E C -0.100 176.244 176.600 -0.427 0.000 1.163 197 E CA 0.004 56.244 56.400 -0.266 0.000 1.117 197 E CB 0.090 29.772 29.700 -0.030 0.000 1.124 197 E HN 0.709 nan 8.360 nan 0.000 0.458 198 V N 4.185 123.666 119.914 -0.723 0.000 2.588 198 V HA 0.512 4.631 4.120 -0.001 0.000 0.304 198 V C -0.602 175.004 176.094 -0.815 0.000 1.042 198 V CA -0.804 61.059 62.300 -0.727 0.000 0.877 198 V CB 1.078 32.528 31.823 -0.621 0.000 0.996 198 V HN 0.304 nan 8.190 nan 0.000 0.425 199 F N 0.783 120.641 119.950 -0.153 0.000 2.579 199 F HA 0.671 5.198 4.527 -0.001 0.000 0.324 199 F C 0.528 176.335 175.800 0.012 0.000 1.058 199 F CA -0.760 57.213 58.000 -0.045 0.000 0.944 199 F CB 2.220 41.191 39.000 -0.048 0.000 1.245 199 F HN 0.270 nan 8.300 nan 0.000 0.477 200 T N 3.045 117.730 114.554 0.218 0.000 2.772 200 T HA 0.466 4.816 4.350 -0.001 0.000 0.288 200 T C -0.432 174.289 174.700 0.035 0.000 0.994 200 T CA -0.809 61.338 62.100 0.078 0.000 0.951 200 T CB 0.616 69.505 68.868 0.035 0.000 0.933 200 T HN 0.230 nan 8.240 nan 0.000 0.447 201 K N 2.899 123.289 120.400 -0.016 0.000 2.444 201 K HA 0.561 4.881 4.320 -0.001 0.000 0.252 201 K C -2.946 173.595 176.600 -0.098 0.000 0.993 201 K CA -2.700 53.558 56.287 -0.049 0.000 0.847 201 K CB 1.355 33.825 32.500 -0.050 0.000 1.340 201 K HN 0.175 nan 8.250 nan 0.000 0.446 202 P HA -0.008 nan 4.420 nan 0.000 0.265 202 P C -0.485 176.664 177.300 -0.252 0.000 1.193 202 P CA -0.023 62.989 63.100 -0.146 0.000 0.765 202 P CB 0.260 31.888 31.700 -0.121 0.000 0.823 203 Q N 2.493 122.075 119.800 -0.364 0.000 2.392 203 Q HA 0.096 4.435 4.340 -0.001 0.000 0.262 203 Q C 0.155 175.729 176.000 -0.710 0.000 1.003 203 Q CA -0.118 55.225 55.803 -0.767 0.000 0.888 203 Q CB 0.369 28.487 28.738 -1.033 0.000 1.260 203 Q HN 0.402 nan 8.270 nan 0.000 0.435 204 L N 0.472 121.194 121.223 -0.834 0.000 2.341 204 L HA 0.084 4.424 4.340 -0.001 0.000 0.214 204 L C 0.410 177.125 176.870 -0.259 0.000 1.115 204 L CA -0.002 54.612 54.840 -0.378 0.000 0.820 204 L CB -0.254 41.747 42.059 -0.097 0.000 0.944 204 L HN 0.710 nan 8.230 nan 0.000 0.452 205 W N -0.370 120.834 121.300 -0.160 0.000 2.359 205 W HA 0.585 5.245 4.660 -0.001 0.000 0.344 205 W C -2.337 174.056 176.519 -0.210 0.000 1.170 205 W CA -2.845 54.355 57.345 -0.241 0.000 1.296 205 W CB -1.328 27.868 29.460 -0.440 0.000 1.197 205 W HN -0.345 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.108 63.100 0.013 0.000 0.800 206 P CB 0.000 31.696 31.700 -0.007 0.000 0.726