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 2q2o_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKMGLLVMAY GTPYKEEDIE RYYTHIRRGR KPEPEMLQDL KDRYEAIGGI DATA SEQUENCE SPLAQITEQQ AHNLEQHLNE IQDEITFKAY IGLKHIEPFI EDAVAEMHKD DATA SEQUENCE GITEAVSIVL APHFSTFSVQ SYNKRAKEEA EKLGGLTITS VESWYDEPKF DATA SEQUENCE VTYWVDRVKE TYASMPEDER ENAMLIVSAC SLPEKIKEFG DPYPDQLHES DATA SEQUENCE AKLIAEGAGV SEYAVGWQSE GNTPDPWLGP DVQDLTRDLF EQKGYQAFVY DATA SEQUENCE VPVGFVADHL EVLYDNDYEC KVVTDDIGAS YYRPEMPNAK PEFIDALATV DATA SEQUENCE VLKKLGR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.512 176.600 -0.147 0.000 0.988 4 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 4 K CB 0.000 32.428 32.500 -0.119 0.000 1.064 5 K N 1.807 122.137 120.400 -0.118 0.000 2.156 5 K HA 0.823 4.733 4.320 -0.684 0.000 0.271 5 K C -0.351 176.164 176.600 -0.142 0.000 0.995 5 K CA -0.635 55.580 56.287 -0.120 0.000 0.890 5 K CB 1.272 33.739 32.500 -0.055 0.000 1.073 5 K HN 0.720 nan 8.250 nan 0.000 0.454 6 M N 2.650 122.144 119.600 -0.176 0.000 2.433 6 M HA 0.408 4.478 4.480 -0.684 0.000 0.290 6 M C -0.595 175.739 176.300 0.058 0.000 1.173 6 M CA -0.669 54.565 55.300 -0.109 0.000 0.905 6 M CB 2.014 34.465 32.600 -0.249 0.000 1.692 6 M HN 0.819 nan 8.290 nan 0.000 0.462 7 G N 2.613 111.477 108.800 0.108 0.000 2.467 7 G HA2 0.476 4.025 3.960 -0.684 0.000 0.257 7 G HA3 0.476 4.025 3.960 -0.684 0.000 0.257 7 G C -1.518 173.546 174.900 0.274 0.000 1.227 7 G CA -0.435 44.791 45.100 0.210 0.000 0.835 7 G HN 0.626 nan 8.290 nan 0.000 0.556 8 L N 3.099 124.517 121.223 0.324 0.000 2.324 8 L HA 0.505 4.435 4.340 -0.684 0.000 0.274 8 L C -0.759 176.231 176.870 0.199 0.000 1.012 8 L CA -0.972 54.000 54.840 0.221 0.000 0.859 8 L CB 1.455 43.592 42.059 0.130 0.000 1.224 8 L HN 0.365 nan 8.230 nan 0.000 0.429 9 L N 6.564 127.883 121.223 0.159 0.000 2.268 9 L HA 0.512 4.442 4.340 -0.684 0.000 0.289 9 L C -0.921 176.023 176.870 0.124 0.000 1.064 9 L CA 0.058 54.991 54.840 0.154 0.000 0.824 9 L CB 1.067 43.196 42.059 0.117 0.000 1.202 9 L HN 0.392 nan 8.230 nan 0.000 0.433 10 V N 6.865 126.855 119.914 0.126 0.000 2.370 10 V HA 0.479 4.189 4.120 -0.684 0.000 0.283 10 V C 0.326 176.506 176.094 0.143 0.000 1.023 10 V CA -0.401 61.963 62.300 0.108 0.000 0.857 10 V CB 1.231 33.099 31.823 0.074 0.000 0.985 10 V HN 0.759 nan 8.190 nan 0.000 0.443 11 M N 3.907 123.618 119.600 0.186 0.000 2.528 11 M HA 0.889 4.959 4.480 -0.684 0.000 0.321 11 M C -0.230 176.245 176.300 0.292 0.000 1.153 11 M CA -0.452 54.977 55.300 0.214 0.000 0.951 11 M CB 2.365 35.122 32.600 0.263 0.000 1.705 11 M HN 0.736 nan 8.290 nan 0.000 0.451 12 A N 0.640 123.615 122.820 0.257 0.000 2.599 12 A HA 0.433 4.343 4.320 -0.684 0.000 0.290 12 A C -0.777 177.009 177.584 0.336 0.000 1.101 12 A CA -0.630 51.629 52.037 0.370 0.000 0.674 12 A CB 0.414 19.601 19.000 0.312 0.000 1.277 12 A HN 0.919 nan 8.150 nan 0.000 0.419 13 Y N 1.101 121.624 120.300 0.372 0.000 2.242 13 Y HA 0.319 4.447 4.550 -0.704 0.000 0.291 13 Y C 1.213 177.321 175.900 0.347 0.000 1.137 13 Y CA 2.306 60.648 58.100 0.405 0.000 1.181 13 Y CB -0.049 38.693 38.460 0.470 0.000 0.989 13 Y HN 1.966 nan 8.280 nan 0.000 0.527 14 G N -0.166 108.907 108.800 0.455 0.000 2.650 14 G HA2 0.041 3.591 3.960 -0.684 0.000 0.686 14 G HA3 0.041 3.591 3.960 -0.684 0.000 0.686 14 G C -0.938 174.169 174.900 0.345 0.000 1.205 14 G CA -0.410 44.864 45.100 0.290 0.000 0.781 14 G HN 0.333 nan 8.290 nan 0.000 0.648 15 T N 3.172 117.716 114.554 -0.017 0.000 2.933 15 T HA 0.703 4.642 4.350 -0.684 0.000 0.305 15 T C -2.779 171.591 174.700 -0.549 0.000 1.092 15 T CA -0.767 61.141 62.100 -0.319 0.000 1.008 15 T CB 2.595 71.401 68.868 -0.104 0.000 1.102 15 T HN 0.536 nan 8.240 nan 0.000 0.469 16 P HA 0.161 nan 4.420 nan 0.000 0.266 16 P C -0.169 176.932 177.300 -0.333 0.000 1.195 16 P CA 0.011 62.822 63.100 -0.481 0.000 0.768 16 P CB 0.447 31.840 31.700 -0.511 0.000 0.838 17 Y N 1.565 121.740 120.300 -0.209 0.000 2.420 17 Y HA 0.002 4.142 4.550 -0.683 0.000 0.292 17 Y C 1.239 177.053 175.900 -0.144 0.000 1.119 17 Y CA 1.122 59.133 58.100 -0.150 0.000 1.229 17 Y CB 0.271 38.662 38.460 -0.115 0.000 1.026 17 Y HN 0.273 nan 8.280 nan 0.000 0.554 18 K N -0.474 119.923 120.400 -0.005 0.000 2.512 18 K HA 0.268 4.178 4.320 -0.684 0.000 0.263 18 K C 0.108 176.647 176.600 -0.101 0.000 0.966 18 K CA -0.511 55.746 56.287 -0.050 0.000 0.851 18 K CB 1.589 34.081 32.500 -0.014 0.000 1.395 18 K HN 0.057 nan 8.250 nan 0.000 0.440 19 E N 0.907 121.047 120.200 -0.101 0.000 2.153 19 E HA -0.308 3.631 4.350 -0.684 0.000 0.194 19 E C 1.538 178.110 176.600 -0.046 0.000 0.988 19 E CA 1.787 58.128 56.400 -0.100 0.000 0.811 19 E CB -0.157 29.499 29.700 -0.073 0.000 0.746 19 E HN 0.801 nan 8.360 nan 0.000 0.466 20 E N 1.331 121.516 120.200 -0.025 0.000 2.253 20 E HA -0.280 3.659 4.350 -0.684 0.000 0.202 20 E C 0.933 177.544 176.600 0.017 0.000 1.014 20 E CA 1.834 58.234 56.400 -0.000 0.000 0.823 20 E CB -0.196 29.504 29.700 -0.001 0.000 0.736 20 E HN 0.403 nan 8.360 nan 0.000 0.478 21 D N -0.192 120.210 120.400 0.003 0.000 2.369 21 D HA 0.105 4.334 4.640 -0.684 0.000 0.211 21 D C 1.755 178.103 176.300 0.079 0.000 1.077 21 D CA -0.037 53.988 54.000 0.042 0.000 0.842 21 D CB 0.195 41.010 40.800 0.025 0.000 0.947 21 D HN 0.349 nan 8.370 nan 0.000 0.509 22 I N 1.328 121.922 120.570 0.039 0.000 2.163 22 I HA -0.261 3.499 4.170 -0.684 0.000 0.243 22 I C 2.598 178.866 176.117 0.253 0.000 1.085 22 I CA 1.256 62.618 61.300 0.103 0.000 1.347 22 I CB -0.054 37.960 38.000 0.023 0.000 1.044 22 I HN -0.004 nan 8.210 nan 0.000 0.408 23 E N 1.107 121.425 120.200 0.197 0.000 2.023 23 E HA -0.302 3.637 4.350 -0.684 0.000 0.196 23 E C 2.428 179.164 176.600 0.228 0.000 1.003 23 E CA 1.486 58.015 56.400 0.215 0.000 0.809 23 E CB -0.086 29.697 29.700 0.139 0.000 0.755 23 E HN 0.282 nan 8.360 nan 0.000 0.449 24 R N -0.569 120.054 120.500 0.206 0.000 2.092 24 R HA -0.182 3.747 4.340 -0.684 0.000 0.231 24 R C 2.365 178.851 176.300 0.311 0.000 1.119 24 R CA 1.313 57.546 56.100 0.222 0.000 0.970 24 R CB -0.438 29.980 30.300 0.198 0.000 0.864 24 R HN 0.284 nan 8.270 nan 0.000 0.440 25 Y N 0.444 120.852 120.300 0.180 0.000 2.081 25 Y HA -0.348 3.802 4.550 -0.667 0.000 0.280 25 Y C 1.937 177.993 175.900 0.260 0.000 1.163 25 Y CA 2.160 60.377 58.100 0.195 0.000 1.135 25 Y CB -0.838 37.702 38.460 0.133 0.000 0.970 25 Y HN 0.196 nan 8.280 nan 0.000 0.498 26 Y N -0.297 120.050 120.300 0.078 0.000 2.314 26 Y HA -0.198 3.921 4.550 -0.719 0.000 0.293 26 Y C 2.233 178.116 175.900 -0.028 0.000 1.129 26 Y CA 1.240 59.312 58.100 -0.046 0.000 1.201 26 Y CB -0.065 38.441 38.460 0.077 0.000 0.999 26 Y HN 0.127 nan 8.280 nan 0.000 0.541 27 T N -0.598 114.009 114.554 0.089 0.000 2.777 27 T HA -0.216 3.724 4.350 -0.684 0.000 0.266 27 T C 1.677 176.392 174.700 0.025 0.000 1.040 27 T CA 1.457 63.553 62.100 -0.007 0.000 1.141 27 T CB -0.510 68.385 68.868 0.045 0.000 0.868 27 T HN 0.517 nan 8.240 nan 0.000 0.444 28 H N 1.169 120.259 119.070 0.033 0.000 2.321 28 H HA -0.031 4.112 4.556 -0.688 0.000 0.300 28 H C 2.175 177.532 175.328 0.048 0.000 1.087 28 H CA 1.238 57.336 56.048 0.083 0.000 1.319 28 H CB -0.224 29.663 29.762 0.209 0.000 1.379 28 H HN 0.197 nan 8.280 nan 0.000 0.501 29 I N 0.969 121.521 120.570 -0.030 0.000 2.264 29 I HA -0.233 3.526 4.170 -0.684 0.000 0.248 29 I C 1.894 177.988 176.117 -0.039 0.000 1.111 29 I CA 1.180 62.337 61.300 -0.240 0.000 1.382 29 I CB -0.877 36.934 38.000 -0.315 0.000 1.060 29 I HN 0.183 nan 8.210 nan 0.000 0.418 30 R N 0.730 121.197 120.500 -0.054 0.000 2.346 30 R HA 0.081 4.011 4.340 -0.684 0.000 0.225 30 R C -0.025 176.243 176.300 -0.054 0.000 0.987 30 R CA -0.263 55.796 56.100 -0.067 0.000 1.106 30 R CB -0.032 30.153 30.300 -0.191 0.000 1.090 30 R HN 0.069 nan 8.270 nan 0.000 0.502 31 R N -0.251 120.221 120.500 -0.046 0.000 3.336 31 R HA -0.194 3.735 4.340 -0.684 0.000 0.260 31 R C 0.768 177.018 176.300 -0.083 0.000 1.032 31 R CA 0.875 56.936 56.100 -0.065 0.000 0.693 31 R CB -2.399 27.894 30.300 -0.012 0.000 1.134 31 R HN 0.671 nan 8.270 nan 0.000 0.433 32 G N -1.503 107.238 108.800 -0.098 0.000 2.195 32 G HA2 -0.378 3.172 3.960 -0.684 0.000 0.246 32 G HA3 -0.378 3.172 3.960 -0.684 0.000 0.246 32 G C -0.061 174.799 174.900 -0.067 0.000 0.984 32 G CA 0.181 45.236 45.100 -0.076 0.000 0.633 32 G HN 0.335 nan 8.290 nan 0.000 0.525 33 R N 1.620 122.068 120.500 -0.087 0.000 2.210 33 R HA 0.490 4.419 4.340 -0.684 0.000 0.338 33 R C 0.580 176.789 176.300 -0.151 0.000 1.062 33 R CA -0.136 55.902 56.100 -0.102 0.000 0.902 33 R CB 0.528 30.767 30.300 -0.102 0.000 1.050 33 R HN 0.407 nan 8.270 nan 0.000 0.461 34 K N 4.816 125.149 120.400 -0.111 0.000 2.401 34 K HA 0.160 4.069 4.320 -0.684 0.000 0.278 34 K C -2.077 174.418 176.600 -0.176 0.000 1.018 34 K CA -1.559 54.659 56.287 -0.115 0.000 0.981 34 K CB 0.176 32.649 32.500 -0.045 0.000 0.933 34 K HN 0.295 nan 8.250 nan 0.000 0.477 35 P HA -0.016 nan 4.420 nan 0.000 0.269 35 P C -0.440 176.834 177.300 -0.043 0.000 1.215 35 P CA 0.076 63.034 63.100 -0.237 0.000 0.780 35 P CB 0.511 32.172 31.700 -0.065 0.000 0.898 36 E N 3.035 123.229 120.200 -0.009 0.000 2.349 36 E HA 0.114 4.054 4.350 -0.684 0.000 0.265 36 E C -1.538 175.094 176.600 0.054 0.000 1.064 36 E CA -1.901 54.509 56.400 0.017 0.000 0.886 36 E CB -0.218 29.488 29.700 0.009 0.000 1.036 36 E HN 0.265 nan 8.360 nan 0.000 0.413 37 P HA -0.188 nan 4.420 nan 0.000 0.217 37 P C 0.853 178.184 177.300 0.051 0.000 1.151 37 P CA 1.410 64.538 63.100 0.047 0.000 0.849 37 P CB 0.394 32.112 31.700 0.030 0.000 0.787 38 E N -1.305 118.922 120.200 0.043 0.000 2.107 38 E HA -0.076 3.864 4.350 -0.684 0.000 0.191 38 E C 2.053 178.683 176.600 0.050 0.000 0.982 38 E CA 0.970 57.392 56.400 0.036 0.000 0.809 38 E CB -0.602 29.113 29.700 0.024 0.000 0.756 38 E HN 0.354 nan 8.360 nan 0.000 0.459 39 M N 0.303 119.957 119.600 0.090 0.000 2.065 39 M HA -0.204 3.865 4.480 -0.684 0.000 0.259 39 M C 2.393 178.790 176.300 0.162 0.000 1.069 39 M CA 1.183 56.578 55.300 0.158 0.000 1.110 39 M CB -0.334 32.432 32.600 0.278 0.000 1.328 39 M HN 0.083 nan 8.290 nan 0.000 0.405 40 L N 0.420 121.765 121.223 0.204 0.000 1.990 40 L HA -0.260 3.669 4.340 -0.684 0.000 0.213 40 L C 2.506 179.411 176.870 0.057 0.000 1.072 40 L CA 1.999 56.937 54.840 0.163 0.000 0.755 40 L CB -0.811 41.343 42.059 0.158 0.000 0.889 40 L HN 0.279 nan 8.230 nan 0.000 0.432 41 Q N -0.435 119.389 119.800 0.040 0.000 2.084 41 Q HA -0.221 3.709 4.340 -0.684 0.000 0.202 41 Q C 2.037 178.020 176.000 -0.028 0.000 0.978 41 Q CA 2.001 57.808 55.803 0.008 0.000 0.844 41 Q CB -0.521 28.221 28.738 0.007 0.000 0.898 41 Q HN 0.547 nan 8.270 nan 0.000 0.426 42 D N -0.594 119.783 120.400 -0.039 0.000 2.106 42 D HA -0.192 4.037 4.640 -0.684 0.000 0.191 42 D C 1.847 178.044 176.300 -0.171 0.000 0.997 42 D CA 1.275 55.220 54.000 -0.093 0.000 0.834 42 D CB 0.002 40.759 40.800 -0.071 0.000 0.956 42 D HN 0.273 nan 8.370 nan 0.000 0.448 43 L N 0.793 121.910 121.223 -0.177 0.000 2.012 43 L HA -0.213 3.717 4.340 -0.684 0.000 0.210 43 L C 2.569 179.388 176.870 -0.084 0.000 1.073 43 L CA 1.430 56.132 54.840 -0.229 0.000 0.748 43 L CB -0.466 41.446 42.059 -0.245 0.000 0.891 43 L HN 0.066 nan 8.230 nan 0.000 0.431 44 K N -0.214 120.180 120.400 -0.012 0.000 2.026 44 K HA -0.193 3.717 4.320 -0.684 0.000 0.208 44 K C 1.681 178.280 176.600 -0.002 0.000 1.048 44 K CA 1.637 57.949 56.287 0.042 0.000 0.929 44 K CB -0.151 32.361 32.500 0.020 0.000 0.713 44 K HN 0.277 nan 8.250 nan 0.000 0.439 45 D N 0.381 120.741 120.400 -0.066 0.000 2.149 45 D HA -0.149 4.081 4.640 -0.684 0.000 0.198 45 D C 1.937 178.137 176.300 -0.166 0.000 0.990 45 D CA 1.156 55.097 54.000 -0.098 0.000 0.839 45 D CB -0.100 40.635 40.800 -0.108 0.000 0.948 45 D HN 0.142 nan 8.370 nan 0.000 0.460 46 R N -0.673 119.645 120.500 -0.304 0.000 2.073 46 R HA -0.132 3.798 4.340 -0.684 0.000 0.234 46 R C 2.411 178.515 176.300 -0.327 0.000 1.134 46 R CA 1.085 56.871 56.100 -0.523 0.000 0.952 46 R CB -0.412 29.318 30.300 -0.950 0.000 0.850 46 R HN 0.333 nan 8.270 nan 0.000 0.433 47 Y N 0.398 120.583 120.300 -0.192 0.000 2.181 47 Y HA -0.226 3.913 4.550 -0.685 0.000 0.288 47 Y C 2.490 178.340 175.900 -0.085 0.000 1.146 47 Y CA 1.410 59.440 58.100 -0.118 0.000 1.164 47 Y CB -0.067 38.330 38.460 -0.106 0.000 0.982 47 Y HN 0.194 nan 8.280 nan 0.000 0.515 48 E N 0.133 120.366 120.200 0.055 0.000 2.058 48 E HA -0.265 3.675 4.350 -0.684 0.000 0.194 48 E C 2.356 178.951 176.600 -0.008 0.000 0.997 48 E CA 1.124 57.533 56.400 0.014 0.000 0.801 48 E CB -0.234 29.460 29.700 -0.010 0.000 0.746 48 E HN 0.433 nan 8.360 nan 0.000 0.450 49 A N 1.202 123.998 122.820 -0.039 0.000 1.978 49 A HA -0.175 3.735 4.320 -0.684 0.000 0.220 49 A C 2.157 179.734 177.584 -0.012 0.000 1.170 49 A CA 1.570 53.581 52.037 -0.043 0.000 0.636 49 A CB -0.852 18.102 19.000 -0.077 0.000 0.810 49 A HN 0.567 nan 8.150 nan 0.000 0.448 50 I N -5.054 115.519 120.570 0.005 0.000 3.793 50 I HA 0.466 4.226 4.170 -0.684 0.000 0.315 50 I C 1.078 177.215 176.117 0.034 0.000 1.275 50 I CA 0.730 62.046 61.300 0.027 0.000 1.214 50 I CB -0.033 37.989 38.000 0.036 0.000 1.018 50 I HN 0.362 nan 8.210 nan 0.000 0.439 51 G N 0.863 109.681 108.800 0.029 0.000 2.134 51 G HA2 0.098 3.648 3.960 -0.684 0.000 0.209 51 G HA3 0.098 3.648 3.960 -0.684 0.000 0.209 51 G C 0.515 175.434 174.900 0.031 0.000 0.993 51 G CA -0.221 44.894 45.100 0.025 0.000 0.669 51 G HN 1.560 nan 8.290 nan 0.000 0.519 52 G N -1.627 107.206 108.800 0.055 0.000 2.617 52 G HA2 0.191 3.741 3.960 -0.684 0.000 0.686 52 G HA3 0.191 3.741 3.960 -0.684 0.000 0.686 52 G C 0.520 175.447 174.900 0.045 0.000 1.214 52 G CA -0.039 45.086 45.100 0.041 0.000 0.796 52 G HN 1.325 nan 8.290 nan 0.000 0.654 53 I N 0.421 120.956 120.570 -0.057 0.000 2.716 53 I HA 0.018 3.777 4.170 -0.684 0.000 0.259 53 I C 2.413 178.444 176.117 -0.143 0.000 1.172 53 I CA 1.770 62.954 61.300 -0.193 0.000 1.478 53 I CB 0.042 37.697 38.000 -0.575 0.000 1.104 53 I HN 0.550 nan 8.210 nan 0.000 0.439 54 S N 1.767 117.410 115.700 -0.095 0.000 2.368 54 S HA -0.066 3.993 4.470 -0.684 0.000 0.225 54 S C -0.415 174.149 174.600 -0.061 0.000 1.030 54 S CA 1.364 59.520 58.200 -0.073 0.000 0.999 54 S CB -1.563 61.614 63.200 -0.039 0.000 0.844 54 S HN 0.404 nan 8.310 nan 0.000 0.459 55 P HA -0.037 nan 4.420 nan 0.000 0.216 55 P C 1.163 178.436 177.300 -0.044 0.000 1.150 55 P CA 0.707 63.789 63.100 -0.029 0.000 0.837 55 P CB -0.073 31.622 31.700 -0.008 0.000 0.786 56 L N -0.293 120.902 121.223 -0.046 0.000 2.017 56 L HA -0.105 3.825 4.340 -0.684 0.000 0.208 56 L C 2.521 179.327 176.870 -0.106 0.000 1.073 56 L CA 2.018 56.834 54.840 -0.040 0.000 0.745 56 L CB -2.115 39.961 42.059 0.029 0.000 0.894 56 L HN -0.091 nan 8.230 nan 0.000 0.432 57 A N -1.322 121.366 122.820 -0.220 0.000 1.948 57 A HA -0.256 3.654 4.320 -0.684 0.000 0.220 57 A C 2.243 179.651 177.584 -0.293 0.000 1.177 57 A CA 1.507 53.277 52.037 -0.445 0.000 0.636 57 A CB -0.492 18.009 19.000 -0.832 0.000 0.815 57 A HN 0.461 nan 8.150 nan 0.000 0.449 58 Q N -0.542 119.171 119.800 -0.145 0.000 2.224 58 Q HA -0.059 3.870 4.340 -0.684 0.000 0.203 58 Q C 2.031 178.004 176.000 -0.046 0.000 0.970 58 Q CA 1.001 56.770 55.803 -0.057 0.000 0.865 58 Q CB -0.287 28.432 28.738 -0.032 0.000 0.922 58 Q HN 0.818 nan 8.270 nan 0.000 0.445 59 I N -0.039 120.499 120.570 -0.052 0.000 2.252 59 I HA -0.236 3.524 4.170 -0.684 0.000 0.245 59 I C 2.021 178.137 176.117 -0.003 0.000 1.102 59 I CA 1.213 62.496 61.300 -0.028 0.000 1.385 59 I CB -0.405 37.570 38.000 -0.041 0.000 1.064 59 I HN 0.115 nan 8.210 nan 0.000 0.414 60 T N 0.230 114.782 114.554 -0.004 0.000 2.746 60 T HA -0.179 3.761 4.350 -0.684 0.000 0.267 60 T C 1.755 176.483 174.700 0.046 0.000 1.039 60 T CA 1.247 63.373 62.100 0.043 0.000 1.142 60 T CB -0.263 68.636 68.868 0.051 0.000 0.866 60 T HN 0.376 nan 8.240 nan 0.000 0.444 61 E N 0.732 120.950 120.200 0.029 0.000 2.058 61 E HA -0.227 3.712 4.350 -0.684 0.000 0.194 61 E C 2.393 178.996 176.600 0.005 0.000 0.997 61 E CA 1.330 57.750 56.400 0.033 0.000 0.801 61 E CB -0.169 29.541 29.700 0.016 0.000 0.746 61 E HN 0.373 nan 8.360 nan 0.000 0.450 62 Q N 0.830 120.623 119.800 -0.013 0.000 2.172 62 Q HA -0.130 3.800 4.340 -0.684 0.000 0.200 62 Q C 1.905 177.926 176.000 0.034 0.000 0.964 62 Q CA 1.290 57.089 55.803 -0.006 0.000 0.855 62 Q CB 0.103 28.832 28.738 -0.014 0.000 0.918 62 Q HN 0.251 nan 8.270 nan 0.000 0.444 63 Q N -0.904 118.917 119.800 0.035 0.000 2.046 63 Q HA -0.096 3.834 4.340 -0.684 0.000 0.200 63 Q C 1.995 177.987 176.000 -0.012 0.000 0.975 63 Q CA 1.399 57.218 55.803 0.027 0.000 0.836 63 Q CB -0.204 28.587 28.738 0.087 0.000 0.896 63 Q HN 0.502 nan 8.270 nan 0.000 0.428 64 A N 0.004 122.842 122.820 0.030 0.000 1.898 64 A HA -0.209 3.701 4.320 -0.684 0.000 0.216 64 A C 1.638 179.234 177.584 0.021 0.000 1.181 64 A CA 1.612 53.659 52.037 0.017 0.000 0.620 64 A CB -0.639 18.399 19.000 0.063 0.000 0.819 64 A HN 0.333 nan 8.150 nan 0.000 0.442 65 H N 0.336 119.371 119.070 -0.059 0.000 2.321 65 H HA -0.073 4.072 4.556 -0.684 0.000 0.300 65 H C 1.973 177.256 175.328 -0.076 0.000 1.087 65 H CA 2.036 58.051 56.048 -0.055 0.000 1.319 65 H CB -0.009 29.735 29.762 -0.031 0.000 1.379 65 H HN 0.430 nan 8.280 nan 0.000 0.501 66 N N -0.060 118.653 118.700 0.022 0.000 2.223 66 N HA -0.121 4.208 4.740 -0.684 0.000 0.185 66 N C 1.882 177.179 175.510 -0.355 0.000 1.016 66 N CA 0.776 53.747 53.050 -0.132 0.000 0.863 66 N CB -0.360 38.023 38.487 -0.174 0.000 0.983 66 N HN 0.275 nan 8.380 nan 0.000 0.429 67 L N 1.520 122.558 121.223 -0.308 0.000 2.023 67 L HA -0.034 3.896 4.340 -0.684 0.000 0.205 67 L C 2.166 178.888 176.870 -0.247 0.000 1.073 67 L CA 1.699 56.327 54.840 -0.353 0.000 0.745 67 L CB -0.829 41.040 42.059 -0.317 0.000 0.900 67 L HN 0.187 nan 8.230 nan 0.000 0.435 68 E N -0.747 119.344 120.200 -0.182 0.000 2.070 68 E HA -0.360 3.579 4.350 -0.684 0.000 0.197 68 E C 2.174 178.740 176.600 -0.057 0.000 1.004 68 E CA 2.002 58.330 56.400 -0.120 0.000 0.805 68 E CB -0.225 29.407 29.700 -0.114 0.000 0.744 68 E HN 0.712 nan 8.360 nan 0.000 0.451 69 Q N -0.851 118.920 119.800 -0.049 0.000 2.061 69 Q HA -0.219 3.711 4.340 -0.684 0.000 0.204 69 Q C 2.153 178.228 176.000 0.124 0.000 0.984 69 Q CA 1.977 57.803 55.803 0.039 0.000 0.846 69 Q CB -0.074 28.707 28.738 0.071 0.000 0.902 69 Q HN 0.434 nan 8.270 nan 0.000 0.421 70 H N 0.139 119.168 119.070 -0.068 0.000 2.293 70 H HA -0.112 4.034 4.556 -0.683 0.000 0.300 70 H C 2.024 177.310 175.328 -0.071 0.000 1.082 70 H CA 1.387 57.394 56.048 -0.069 0.000 1.308 70 H CB -0.574 29.131 29.762 -0.095 0.000 1.375 70 H HN 0.215 nan 8.280 nan 0.000 0.495 71 L N 0.374 121.603 121.223 0.010 0.000 2.021 71 L HA -0.272 3.657 4.340 -0.684 0.000 0.215 71 L C 1.885 178.821 176.870 0.110 0.000 1.074 71 L CA 1.582 56.385 54.840 -0.063 0.000 0.760 71 L CB -0.337 41.492 42.059 -0.383 0.000 0.889 71 L HN 0.349 nan 8.230 nan 0.000 0.433 72 N N -0.786 117.996 118.700 0.137 0.000 2.459 72 N HA -0.143 4.187 4.740 -0.684 0.000 0.181 72 N C 1.645 177.201 175.510 0.076 0.000 1.046 72 N CA 0.734 53.872 53.050 0.146 0.000 0.904 72 N CB 0.079 38.633 38.487 0.112 0.000 0.964 72 N HN 0.451 nan 8.380 nan 0.000 0.444 73 E N 0.586 120.818 120.200 0.054 0.000 2.086 73 E HA 0.006 3.946 4.350 -0.684 0.000 0.190 73 E C 1.961 178.569 176.600 0.013 0.000 0.975 73 E CA 0.349 56.760 56.400 0.019 0.000 0.813 73 E CB 0.195 29.889 29.700 -0.010 0.000 0.768 73 E HN 0.413 nan 8.360 nan 0.000 0.457 74 I N -0.683 119.900 120.570 0.022 0.000 2.876 74 I HA -0.022 3.738 4.170 -0.684 0.000 0.264 74 I C 0.240 176.372 176.117 0.026 0.000 1.204 74 I CA -0.018 61.290 61.300 0.012 0.000 1.485 74 I CB 0.088 38.090 38.000 0.003 0.000 1.103 74 I HN -0.064 nan 8.210 nan 0.000 0.446 75 Q N 1.368 121.199 119.800 0.051 0.000 2.528 75 Q HA 0.377 4.306 4.340 -0.684 0.000 0.289 75 Q C -0.970 175.058 176.000 0.046 0.000 1.091 75 Q CA -0.582 55.251 55.803 0.050 0.000 0.797 75 Q CB 1.110 29.889 28.738 0.068 0.000 1.466 75 Q HN 0.228 nan 8.270 nan 0.000 0.436 76 D N -1.336 119.079 120.400 0.025 0.000 2.535 76 D HA 0.076 4.305 4.640 -0.684 0.000 0.229 76 D C -0.082 176.213 176.300 -0.009 0.000 1.238 76 D CA -0.048 53.958 54.000 0.009 0.000 0.824 76 D CB 0.131 40.933 40.800 0.004 0.000 1.045 76 D HN 0.762 nan 8.370 nan 0.000 0.500 77 E N 0.343 120.535 120.200 -0.014 0.000 2.340 77 E HA 0.196 4.136 4.350 -0.684 0.000 0.194 77 E C 0.494 177.040 176.600 -0.091 0.000 0.996 77 E CA 0.236 56.612 56.400 -0.040 0.000 0.869 77 E CB 0.644 30.326 29.700 -0.030 0.000 0.835 77 E HN 0.292 nan 8.360 nan 0.000 0.493 78 I N 1.473 121.965 120.570 -0.130 0.000 2.465 78 I HA 0.222 3.981 4.170 -0.684 0.000 0.291 78 I C -0.620 175.322 176.117 -0.292 0.000 1.014 78 I CA -0.853 60.253 61.300 -0.323 0.000 1.093 78 I CB 2.254 39.857 38.000 -0.662 0.000 1.267 78 I HN -0.202 nan 8.210 nan 0.000 0.431 79 T N 6.269 120.663 114.554 -0.265 0.000 2.762 79 T HA 0.446 4.386 4.350 -0.684 0.000 0.303 79 T C -0.333 174.257 174.700 -0.184 0.000 0.977 79 T CA -0.132 61.881 62.100 -0.145 0.000 0.961 79 T CB -0.163 68.663 68.868 -0.071 0.000 0.944 79 T HN 0.127 nan 8.240 nan 0.000 0.481 80 F N 2.738 122.683 119.950 -0.008 0.000 2.384 80 F HA 0.565 4.682 4.527 -0.683 0.000 0.338 80 F C 0.656 176.449 175.800 -0.012 0.000 1.103 80 F CA -0.879 57.120 58.000 -0.002 0.000 1.157 80 F CB 1.112 40.104 39.000 -0.013 0.000 1.167 80 F HN 0.220 nan 8.300 nan 0.000 0.529 81 K N 2.199 122.726 120.400 0.212 0.000 2.507 81 K HA 0.736 4.646 4.320 -0.684 0.000 0.252 81 K C -1.241 175.404 176.600 0.074 0.000 0.943 81 K CA -0.429 55.908 56.287 0.083 0.000 0.808 81 K CB 1.496 34.061 32.500 0.108 0.000 1.142 81 K HN 0.656 nan 8.250 nan 0.000 0.426 82 A N 3.666 126.425 122.820 -0.102 0.000 2.316 82 A HA 0.639 4.549 4.320 -0.684 0.000 0.284 82 A C -1.353 176.076 177.584 -0.258 0.000 1.115 82 A CA -0.261 51.742 52.037 -0.057 0.000 0.812 82 A CB 0.181 19.145 19.000 -0.060 0.000 1.064 82 A HN 0.675 nan 8.150 nan 0.000 0.489 83 Y N 0.682 121.013 120.300 0.052 0.000 2.386 83 Y HA 0.455 4.594 4.550 -0.685 0.000 0.334 83 Y C -0.222 175.715 175.900 0.061 0.000 1.002 83 Y CA -0.365 57.769 58.100 0.057 0.000 1.068 83 Y CB 1.803 40.297 38.460 0.055 0.000 1.203 83 Y HN 0.541 nan 8.280 nan 0.000 0.443 84 I N 2.953 123.628 120.570 0.175 0.000 2.365 84 I HA 0.584 4.343 4.170 -0.684 0.000 0.291 84 I C 0.550 176.745 176.117 0.129 0.000 1.004 84 I CA -0.114 61.270 61.300 0.140 0.000 1.311 84 I CB 1.196 39.269 38.000 0.121 0.000 1.401 84 I HN 0.801 nan 8.210 nan 0.000 0.491 85 G N 7.078 115.944 108.800 0.110 0.000 2.609 85 G HA2 0.710 4.260 3.960 -0.684 0.000 0.308 85 G HA3 0.710 4.260 3.960 -0.684 0.000 0.308 85 G C -1.038 173.875 174.900 0.022 0.000 1.369 85 G CA -0.488 44.655 45.100 0.071 0.000 0.958 85 G HN 0.393 nan 8.290 nan 0.000 0.499 86 L N 1.559 122.765 121.223 -0.028 0.000 2.334 86 L HA 0.466 4.396 4.340 -0.684 0.000 0.273 86 L C 1.502 178.277 176.870 -0.157 0.000 1.013 86 L CA -0.960 53.834 54.840 -0.078 0.000 0.816 86 L CB 2.492 44.517 42.059 -0.056 0.000 1.278 86 L HN 0.691 nan 8.230 nan 0.000 0.431 87 K N 0.299 120.496 120.400 -0.339 0.000 2.062 87 K HA -0.048 3.861 4.320 -0.684 0.000 0.205 87 K C 1.270 177.581 176.600 -0.481 0.000 1.051 87 K CA 1.330 57.290 56.287 -0.546 0.000 0.941 87 K CB 0.209 32.150 32.500 -0.931 0.000 0.719 87 K HN 0.589 nan 8.250 nan 0.000 0.440 88 H N -1.231 117.718 119.070 -0.203 0.000 2.893 88 H HA 0.327 4.480 4.556 -0.672 0.000 0.270 88 H C -0.300 174.954 175.328 -0.122 0.000 1.095 88 H CA 0.060 55.900 56.048 -0.346 0.000 1.186 88 H CB 0.747 30.334 29.762 -0.292 0.000 1.562 88 H HN 0.177 nan 8.280 nan 0.000 0.536 89 I N 0.723 121.193 120.570 -0.167 0.000 3.093 89 I HA 0.151 3.911 4.170 -0.684 0.000 0.308 89 I C -0.853 174.645 176.117 -1.033 0.000 1.303 89 I CA -0.765 60.307 61.300 -0.380 0.000 0.975 89 I CB 2.732 40.733 38.000 0.002 0.000 1.286 89 I HN -0.106 nan 8.210 nan 0.000 0.459 90 E N 5.315 124.935 120.200 -0.966 0.000 2.398 90 E HA 0.198 4.138 4.350 -0.684 0.000 0.263 90 E C -2.308 174.106 176.600 -0.311 0.000 1.046 90 E CA -1.413 54.532 56.400 -0.758 0.000 0.908 90 E CB 0.162 29.633 29.700 -0.381 0.000 0.963 90 E HN 0.275 nan 8.360 nan 0.000 0.431 91 P HA 0.040 nan 4.420 nan 0.000 0.276 91 P C -0.791 176.385 177.300 -0.206 0.000 1.253 91 P CA 0.138 63.133 63.100 -0.175 0.000 0.766 91 P CB 0.152 31.831 31.700 -0.036 0.000 0.845 92 F N 1.997 121.945 119.950 -0.003 0.000 2.485 92 F HA 0.068 4.182 4.527 -0.689 0.000 0.327 92 F C 2.480 178.265 175.800 -0.025 0.000 1.203 92 F CA -0.279 57.697 58.000 -0.040 0.000 1.295 92 F CB 0.044 39.018 39.000 -0.043 0.000 1.191 92 F HN 0.239 nan 8.300 nan 0.000 0.588 93 I N 0.410 121.080 120.570 0.166 0.000 2.163 93 I HA -0.275 3.485 4.170 -0.684 0.000 0.243 93 I C 1.906 178.076 176.117 0.089 0.000 1.085 93 I CA 1.553 62.901 61.300 0.081 0.000 1.347 93 I CB -0.344 37.672 38.000 0.026 0.000 1.044 93 I HN 0.650 nan 8.210 nan 0.000 0.408 94 E N 0.694 120.954 120.200 0.099 0.000 2.110 94 E HA -0.210 3.729 4.350 -0.684 0.000 0.193 94 E C 1.680 178.327 176.600 0.079 0.000 0.988 94 E CA 1.304 57.746 56.400 0.070 0.000 0.804 94 E CB -0.225 29.499 29.700 0.040 0.000 0.745 94 E HN 0.469 nan 8.360 nan 0.000 0.458 95 D N 0.267 120.741 120.400 0.123 0.000 2.224 95 D HA -0.068 4.161 4.640 -0.684 0.000 0.205 95 D C 1.731 178.082 176.300 0.085 0.000 0.965 95 D CA 1.163 55.224 54.000 0.102 0.000 0.852 95 D CB -0.181 40.693 40.800 0.122 0.000 0.947 95 D HN 0.221 nan 8.370 nan 0.000 0.494 96 A N 0.681 123.555 122.820 0.091 0.000 1.929 96 A HA -0.057 3.853 4.320 -0.684 0.000 0.216 96 A C 2.473 180.057 177.584 -0.000 0.000 1.176 96 A CA 0.717 52.813 52.037 0.099 0.000 0.628 96 A CB -0.540 18.537 19.000 0.128 0.000 0.816 96 A HN 0.125 nan 8.150 nan 0.000 0.444 97 V N 0.010 119.925 119.914 0.002 0.000 2.307 97 V HA -0.219 3.491 4.120 -0.684 0.000 0.245 97 V C 3.065 179.146 176.094 -0.022 0.000 1.045 97 V CA 1.806 64.087 62.300 -0.032 0.000 1.024 97 V CB -1.259 30.569 31.823 0.010 0.000 0.651 97 V HN 0.593 nan 8.190 nan 0.000 0.449 98 A N -0.142 122.685 122.820 0.012 0.000 1.892 98 A HA -0.331 3.578 4.320 -0.684 0.000 0.218 98 A C 2.264 179.854 177.584 0.011 0.000 1.188 98 A CA 2.305 54.350 52.037 0.013 0.000 0.631 98 A CB -0.642 18.363 19.000 0.009 0.000 0.822 98 A HN 0.630 nan 8.150 nan 0.000 0.447 99 E N -0.834 119.375 120.200 0.015 0.000 2.118 99 E HA -0.208 3.731 4.350 -0.684 0.000 0.195 99 E C 2.055 178.613 176.600 -0.071 0.000 0.992 99 E CA 1.432 57.858 56.400 0.043 0.000 0.804 99 E CB -0.199 29.604 29.700 0.172 0.000 0.741 99 E HN 0.664 nan 8.360 nan 0.000 0.458 100 M N -0.262 119.131 119.600 -0.344 0.000 2.086 100 M HA -0.180 3.889 4.480 -0.684 0.000 0.261 100 M C 2.464 178.679 176.300 -0.141 0.000 1.067 100 M CA 1.379 56.348 55.300 -0.551 0.000 1.116 100 M CB -0.459 31.795 32.600 -0.576 0.000 1.348 100 M HN 0.276 nan 8.290 nan 0.000 0.407 101 H N 1.055 120.039 119.070 -0.143 0.000 2.353 101 H HA -0.097 4.048 4.556 -0.684 0.000 0.300 101 H C 1.723 177.027 175.328 -0.041 0.000 1.090 101 H CA 1.756 57.759 56.048 -0.074 0.000 1.327 101 H CB -0.016 29.714 29.762 -0.054 0.000 1.383 101 H HN 0.228 nan 8.280 nan 0.000 0.508 102 K N 0.079 120.580 120.400 0.167 0.000 2.103 102 K HA -0.105 3.805 4.320 -0.684 0.000 0.207 102 K C 1.441 178.100 176.600 0.099 0.000 1.048 102 K CA 1.537 57.885 56.287 0.101 0.000 0.930 102 K CB 0.147 32.679 32.500 0.053 0.000 0.716 102 K HN 0.287 nan 8.250 nan 0.000 0.444 103 D N -0.684 119.772 120.400 0.093 0.000 2.363 103 D HA 0.045 4.275 4.640 -0.684 0.000 0.226 103 D C 0.838 177.179 176.300 0.067 0.000 1.020 103 D CA 0.857 54.916 54.000 0.099 0.000 0.892 103 D CB 0.460 41.366 40.800 0.178 0.000 0.900 103 D HN 0.396 nan 8.370 nan 0.000 0.531 104 G N 0.690 109.521 108.800 0.052 0.000 2.132 104 G HA2 -0.244 3.305 3.960 -0.684 0.000 0.234 104 G HA3 -0.244 3.305 3.960 -0.684 0.000 0.234 104 G C 0.227 175.106 174.900 -0.035 0.000 0.989 104 G CA -0.456 44.652 45.100 0.013 0.000 0.676 104 G HN 0.246 nan 8.290 nan 0.000 0.522 105 I N 1.990 122.527 120.570 -0.056 0.000 2.496 105 I HA 0.258 4.018 4.170 -0.684 0.000 0.285 105 I C 1.803 177.841 176.117 -0.132 0.000 1.080 105 I CA 1.228 62.482 61.300 -0.076 0.000 1.404 105 I CB 0.886 38.829 38.000 -0.096 0.000 1.403 105 I HN 0.327 nan 8.210 nan 0.000 0.539 106 T N 1.688 116.179 114.554 -0.105 0.000 2.969 106 T HA 0.279 4.219 4.350 -0.684 0.000 0.250 106 T C 0.498 175.148 174.700 -0.083 0.000 1.021 106 T CA -0.138 61.892 62.100 -0.118 0.000 1.003 106 T CB 0.434 69.243 68.868 -0.098 0.000 1.040 106 T HN 0.543 nan 8.240 nan 0.000 0.492 107 E N 0.634 120.798 120.200 -0.061 0.000 2.224 107 E HA 0.711 4.651 4.350 -0.684 0.000 0.265 107 E C -1.294 175.298 176.600 -0.013 0.000 0.878 107 E CA -0.893 55.486 56.400 -0.036 0.000 0.759 107 E CB 2.296 31.976 29.700 -0.035 0.000 1.164 107 E HN 0.458 nan 8.360 nan 0.000 0.414 108 A N 2.176 125.002 122.820 0.010 0.000 2.423 108 A HA 0.730 4.639 4.320 -0.684 0.000 0.304 108 A C -1.321 176.313 177.584 0.084 0.000 1.104 108 A CA -0.690 51.380 52.037 0.054 0.000 0.757 108 A CB 1.949 20.971 19.000 0.036 0.000 1.313 108 A HN 0.390 nan 8.150 nan 0.000 0.423 109 V N 1.376 121.371 119.914 0.136 0.000 2.555 109 V HA 0.765 4.474 4.120 -0.684 0.000 0.302 109 V C 0.024 176.177 176.094 0.099 0.000 1.038 109 V CA 0.278 62.650 62.300 0.120 0.000 0.887 109 V CB 1.825 33.738 31.823 0.150 0.000 0.991 109 V HN 1.527 nan 8.190 nan 0.000 0.434 110 S N 6.849 122.601 115.700 0.086 0.000 2.607 110 S HA 0.830 4.890 4.470 -0.684 0.000 0.303 110 S C -0.765 173.886 174.600 0.084 0.000 1.086 110 S CA -0.702 57.553 58.200 0.091 0.000 0.995 110 S CB 1.887 65.154 63.200 0.111 0.000 1.084 110 S HN 1.059 nan 8.310 nan 0.000 0.507 111 I N 1.616 122.238 120.570 0.086 0.000 2.656 111 I HA 0.562 4.322 4.170 -0.684 0.000 0.292 111 I C -1.606 174.623 176.117 0.187 0.000 1.144 111 I CA -0.926 60.434 61.300 0.099 0.000 1.038 111 I CB 2.013 39.971 38.000 -0.069 0.000 1.244 111 I HN 0.637 nan 8.210 nan 0.000 0.420 112 V N 7.523 127.617 119.914 0.300 0.000 2.481 112 V HA 0.277 3.987 4.120 -0.684 0.000 0.286 112 V C 0.441 176.817 176.094 0.470 0.000 1.042 112 V CA -0.597 61.919 62.300 0.360 0.000 0.928 112 V CB 1.542 33.541 31.823 0.293 0.000 0.986 112 V HN 0.542 nan 8.190 nan 0.000 0.462 113 L N 4.777 126.256 121.223 0.427 0.000 2.533 113 L HA 0.525 4.455 4.340 -0.684 0.000 0.239 113 L C 0.432 177.579 176.870 0.461 0.000 1.376 113 L CA 0.187 55.326 54.840 0.499 0.000 1.240 113 L CB -0.400 41.892 42.059 0.388 0.000 1.487 113 L HN 0.785 nan 8.230 nan 0.000 0.419 114 A N 1.410 124.458 122.820 0.379 0.000 2.513 114 A HA 0.488 4.397 4.320 -0.684 0.000 0.285 114 A C -2.255 175.109 177.584 -0.366 0.000 1.047 114 A CA -0.662 51.411 52.037 0.061 0.000 0.864 114 A CB 1.134 20.180 19.000 0.077 0.000 1.373 114 A HN 0.112 nan 8.150 nan 0.000 0.403 115 P HA -0.016 nan 4.420 nan 0.000 0.236 115 P C 0.031 176.781 177.300 -0.917 0.000 1.177 115 P CA 1.002 62.936 63.100 -1.943 0.000 0.773 115 P CB -0.104 30.391 31.700 -2.008 0.000 0.878 116 H N -0.712 118.255 119.070 -0.171 0.000 2.489 116 H HA 0.340 4.485 4.556 -0.685 0.000 0.322 116 H C -0.320 175.127 175.328 0.198 0.000 1.091 116 H CA -0.922 55.180 56.048 0.090 0.000 1.291 116 H CB 0.284 30.116 29.762 0.116 0.000 1.436 116 H HN -0.106 nan 8.280 nan 0.000 0.480 117 F N 3.139 123.224 119.950 0.224 0.000 2.529 117 F HA 0.236 4.357 4.527 -0.677 0.000 0.365 117 F C 0.266 176.168 175.800 0.170 0.000 1.102 117 F CA -0.017 58.071 58.000 0.145 0.000 1.271 117 F CB 0.335 39.419 39.000 0.140 0.000 1.120 117 F HN 0.624 nan 8.300 nan 0.000 0.579 118 S N 1.863 117.173 115.700 -0.650 0.000 2.618 118 S HA 0.359 4.419 4.470 -0.684 0.000 0.277 118 S C 0.531 174.562 174.600 -0.948 0.000 1.138 118 S CA -0.133 57.676 58.200 -0.652 0.000 0.844 118 S CB 1.273 63.993 63.200 -0.799 0.000 1.127 118 S HN 0.723 nan 8.310 nan 0.000 0.474 119 T N -0.951 113.282 114.554 -0.535 0.000 2.777 119 T HA -0.013 3.926 4.350 -0.684 0.000 0.266 119 T C 1.228 175.634 174.700 -0.489 0.000 1.040 119 T CA 1.065 62.875 62.100 -0.483 0.000 1.141 119 T CB -0.843 67.806 68.868 -0.365 0.000 0.868 119 T HN 0.514 nan 8.240 nan 0.000 0.444 120 F N 1.261 121.007 119.950 -0.341 0.000 2.456 120 F HA 0.151 4.301 4.527 -0.628 0.000 0.298 120 F C 2.571 178.222 175.800 -0.247 0.000 1.104 120 F CA 0.574 58.428 58.000 -0.243 0.000 1.435 120 F CB 0.226 39.094 39.000 -0.219 0.000 1.078 120 F HN 0.189 nan 8.300 nan 0.000 0.546 121 S N -1.033 114.501 115.700 -0.277 0.000 3.049 121 S HA 0.025 4.085 4.470 -0.684 0.000 0.182 121 S C 1.908 175.969 174.600 -0.897 0.000 0.725 121 S CA 0.245 58.112 58.200 -0.553 0.000 0.811 121 S CB -0.516 62.423 63.200 -0.435 0.000 0.801 121 S HN -0.089 nan 8.310 nan 0.000 0.627 122 V N 2.660 122.156 119.914 -0.697 0.000 2.287 122 V HA -0.240 3.470 4.120 -0.684 0.000 0.248 122 V C 2.608 178.498 176.094 -0.340 0.000 1.053 122 V CA 2.108 64.109 62.300 -0.499 0.000 1.027 122 V CB -0.729 30.934 31.823 -0.267 0.000 0.646 122 V HN 0.470 nan 8.190 nan 0.000 0.447 123 Q N -0.410 119.100 119.800 -0.483 0.000 2.084 123 Q HA -0.194 3.736 4.340 -0.684 0.000 0.202 123 Q C 2.492 178.440 176.000 -0.087 0.000 0.978 123 Q CA 1.981 57.657 55.803 -0.212 0.000 0.844 123 Q CB -0.118 28.469 28.738 -0.251 0.000 0.898 123 Q HN 0.645 nan 8.270 nan 0.000 0.426 124 S N -0.332 115.300 115.700 -0.113 0.000 2.365 124 S HA -0.192 3.867 4.470 -0.684 0.000 0.225 124 S C 1.633 176.364 174.600 0.218 0.000 1.039 124 S CA 1.434 59.656 58.200 0.038 0.000 1.033 124 S CB -0.513 62.744 63.200 0.094 0.000 0.887 124 S HN 0.497 nan 8.310 nan 0.000 0.447 125 Y N 1.786 122.084 120.300 -0.003 0.000 2.114 125 Y HA -0.172 3.963 4.550 -0.691 0.000 0.284 125 Y C 2.651 178.576 175.900 0.041 0.000 1.143 125 Y CA 0.657 58.777 58.100 0.033 0.000 1.135 125 Y CB -0.507 37.991 38.460 0.063 0.000 0.980 125 Y HN 0.232 nan 8.280 nan 0.000 0.499 126 N N 0.667 119.492 118.700 0.209 0.000 2.061 126 N HA -0.165 4.164 4.740 -0.684 0.000 0.193 126 N C 1.545 177.117 175.510 0.103 0.000 1.030 126 N CA 1.358 54.496 53.050 0.146 0.000 0.856 126 N CB -0.396 38.176 38.487 0.142 0.000 1.023 126 N HN 0.363 nan 8.380 nan 0.000 0.424 127 K N 0.730 121.178 120.400 0.080 0.000 2.057 127 K HA -0.019 3.891 4.320 -0.684 0.000 0.207 127 K C 2.158 178.784 176.600 0.044 0.000 1.049 127 K CA 0.807 57.122 56.287 0.047 0.000 0.931 127 K CB -0.119 32.390 32.500 0.016 0.000 0.714 127 K HN 0.171 nan 8.250 nan 0.000 0.440 128 R N 0.312 120.846 120.500 0.057 0.000 2.096 128 R HA -0.098 3.832 4.340 -0.684 0.000 0.235 128 R C 2.324 178.650 176.300 0.044 0.000 1.127 128 R CA 1.212 57.336 56.100 0.040 0.000 0.968 128 R CB -0.231 30.092 30.300 0.039 0.000 0.861 128 R HN 0.191 nan 8.270 nan 0.000 0.440 129 A N 1.131 123.989 122.820 0.064 0.000 1.873 129 A HA -0.167 3.743 4.320 -0.684 0.000 0.215 129 A C 1.878 179.489 177.584 0.045 0.000 1.186 129 A CA 1.293 53.365 52.037 0.059 0.000 0.616 129 A CB -0.197 18.851 19.000 0.080 0.000 0.823 129 A HN 0.177 nan 8.150 nan 0.000 0.442 130 K N -0.428 120.000 120.400 0.046 0.000 2.057 130 K HA -0.098 3.812 4.320 -0.684 0.000 0.206 130 K C 1.961 178.576 176.600 0.025 0.000 1.050 130 K CA 1.397 57.705 56.287 0.035 0.000 0.935 130 K CB -0.137 32.386 32.500 0.037 0.000 0.715 130 K HN 0.577 nan 8.250 nan 0.000 0.439 131 E N 0.494 120.708 120.200 0.023 0.000 2.150 131 E HA -0.213 3.727 4.350 -0.684 0.000 0.193 131 E C 1.901 178.511 176.600 0.016 0.000 0.985 131 E CA 1.036 57.445 56.400 0.015 0.000 0.814 131 E CB 0.135 29.840 29.700 0.008 0.000 0.752 131 E HN 0.241 nan 8.360 nan 0.000 0.466 132 E N 1.026 121.238 120.200 0.021 0.000 2.158 132 E HA -0.066 3.874 4.350 -0.684 0.000 0.191 132 E C 1.816 178.437 176.600 0.034 0.000 0.982 132 E CA 1.077 57.490 56.400 0.023 0.000 0.823 132 E CB -0.086 29.628 29.700 0.023 0.000 0.766 132 E HN 0.183 nan 8.360 nan 0.000 0.468 133 A N 1.067 123.907 122.820 0.033 0.000 1.902 133 A HA -0.235 3.675 4.320 -0.684 0.000 0.217 133 A C 2.237 179.844 177.584 0.039 0.000 1.181 133 A CA 1.764 53.823 52.037 0.036 0.000 0.623 133 A CB -0.738 18.272 19.000 0.017 0.000 0.818 133 A HN 0.471 nan 8.150 nan 0.000 0.443 134 E N -0.019 120.197 120.200 0.027 0.000 2.106 134 E HA -0.248 3.691 4.350 -0.684 0.000 0.192 134 E C 2.069 178.686 176.600 0.028 0.000 0.984 134 E CA 1.497 57.910 56.400 0.023 0.000 0.806 134 E CB -0.160 29.549 29.700 0.015 0.000 0.750 134 E HN 0.653 nan 8.360 nan 0.000 0.458 135 K N 0.470 120.885 120.400 0.027 0.000 2.057 135 K HA -0.128 3.782 4.320 -0.684 0.000 0.207 135 K C 2.180 178.800 176.600 0.032 0.000 1.049 135 K CA 1.230 57.529 56.287 0.021 0.000 0.931 135 K CB -0.064 32.442 32.500 0.011 0.000 0.714 135 K HN 0.195 nan 8.250 nan 0.000 0.440 136 L N 0.157 121.417 121.223 0.061 0.000 2.341 136 L HA 0.125 4.054 4.340 -0.684 0.000 0.214 136 L C 0.926 177.910 176.870 0.190 0.000 1.115 136 L CA 0.363 55.262 54.840 0.098 0.000 0.820 136 L CB -0.491 41.666 42.059 0.163 0.000 0.944 136 L HN 0.567 nan 8.230 nan 0.000 0.452 137 G N -0.858 108.020 108.800 0.130 0.000 2.733 137 G HA2 0.025 3.575 3.960 -0.684 0.000 0.686 137 G HA3 0.025 3.575 3.960 -0.684 0.000 0.686 137 G C 0.561 175.476 174.900 0.025 0.000 1.373 137 G CA -0.460 44.690 45.100 0.084 0.000 0.838 137 G HN 0.574 nan 8.290 nan 0.000 0.588 138 G N -1.661 107.123 108.800 -0.027 0.000 2.361 138 G HA2 0.185 3.735 3.960 -0.684 0.000 0.294 138 G HA3 0.185 3.735 3.960 -0.684 0.000 0.294 138 G C 0.257 175.052 174.900 -0.175 0.000 1.004 138 G CA 1.557 46.600 45.100 -0.096 0.000 0.870 138 G HN 2.369 nan 8.290 nan 0.000 0.510 139 L N -0.470 120.678 121.223 -0.125 0.000 2.470 139 L HA 0.846 4.776 4.340 -0.684 0.000 0.268 139 L C -0.394 176.441 176.870 -0.058 0.000 0.964 139 L CA -0.255 54.511 54.840 -0.123 0.000 0.839 139 L CB 2.340 44.301 42.059 -0.164 0.000 1.276 139 L HN 0.171 nan 8.230 nan 0.000 0.403 140 T N 5.774 120.301 114.554 -0.046 0.000 2.823 140 T HA 0.763 4.703 4.350 -0.684 0.000 0.279 140 T C -0.722 173.975 174.700 -0.005 0.000 0.998 140 T CA -0.360 61.728 62.100 -0.019 0.000 0.994 140 T CB 0.557 69.416 68.868 -0.015 0.000 0.960 140 T HN 0.531 nan 8.240 nan 0.000 0.448 141 I N 4.100 124.678 120.570 0.012 0.000 2.436 141 I HA 0.332 4.092 4.170 -0.684 0.000 0.289 141 I C 0.042 176.184 176.117 0.041 0.000 1.010 141 I CA -0.866 60.452 61.300 0.031 0.000 1.098 141 I CB 2.316 40.338 38.000 0.038 0.000 1.266 141 I HN 0.534 nan 8.210 nan 0.000 0.434 142 T N 3.338 117.922 114.554 0.050 0.000 2.795 142 T HA 0.390 4.330 4.350 -0.684 0.000 0.282 142 T C -0.036 174.706 174.700 0.071 0.000 0.980 142 T CA -0.630 61.503 62.100 0.055 0.000 1.012 142 T CB 1.281 70.182 68.868 0.054 0.000 0.936 142 T HN 0.453 nan 8.240 nan 0.000 0.457 143 S N 2.175 117.922 115.700 0.079 0.000 2.449 143 S HA 0.435 4.495 4.470 -0.684 0.000 0.310 143 S C 0.297 174.965 174.600 0.114 0.000 1.096 143 S CA -0.788 57.474 58.200 0.103 0.000 1.095 143 S CB 1.068 64.340 63.200 0.119 0.000 1.007 143 S HN 0.566 nan 8.310 nan 0.000 0.474 144 V N 4.134 124.123 119.914 0.125 0.000 2.585 144 V HA 0.049 3.759 4.120 -0.684 0.000 0.296 144 V C 1.174 177.404 176.094 0.227 0.000 1.035 144 V CA 0.612 63.007 62.300 0.158 0.000 1.084 144 V CB 0.429 32.341 31.823 0.150 0.000 0.953 144 V HN 0.953 nan 8.190 nan 0.000 0.483 145 E N 2.176 122.514 120.200 0.230 0.000 2.162 145 E HA 0.110 4.049 4.350 -0.684 0.000 0.193 145 E C 0.528 177.349 176.600 0.368 0.000 0.953 145 E CA 0.805 57.393 56.400 0.313 0.000 0.849 145 E CB 0.685 30.468 29.700 0.138 0.000 0.810 145 E HN 0.816 nan 8.360 nan 0.000 0.470 146 S N -0.601 115.270 115.700 0.286 0.000 2.570 146 S HA 0.380 4.440 4.470 -0.684 0.000 0.270 146 S C -1.105 173.635 174.600 0.234 0.000 1.149 146 S CA -1.019 57.323 58.200 0.237 0.000 0.837 146 S CB 0.673 64.083 63.200 0.351 0.000 1.124 146 S HN 0.424 nan 8.310 nan 0.000 0.465 147 W N 0.602 121.937 121.300 0.058 0.000 1.213 147 W HA 0.159 4.410 4.660 -0.681 0.000 0.194 147 W C 0.403 176.859 176.519 -0.106 0.000 0.748 147 W CA -0.211 57.083 57.345 -0.084 0.000 0.971 147 W CB -1.383 28.009 29.460 -0.112 0.000 0.862 147 W HN 0.906 nan 8.180 nan 0.000 0.427 148 Y N 2.492 122.695 120.300 -0.162 0.000 2.315 148 Y HA -0.192 3.949 4.550 -0.681 0.000 0.288 148 Y C 1.710 177.818 175.900 0.347 0.000 1.154 148 Y CA 2.072 60.201 58.100 0.049 0.000 1.229 148 Y CB -1.021 37.406 38.460 -0.055 0.000 0.980 148 Y HN -0.078 nan 8.280 nan 0.000 0.540 149 D N -0.023 119.998 120.400 -0.633 0.000 2.339 149 D HA -0.020 4.210 4.640 -0.684 0.000 0.217 149 D C 0.066 176.357 176.300 -0.016 0.000 1.050 149 D CA 0.026 53.828 54.000 -0.330 0.000 0.856 149 D CB -0.504 39.951 40.800 -0.576 0.000 0.922 149 D HN 0.455 nan 8.370 nan 0.000 0.518 150 E N 1.862 122.139 120.200 0.129 0.000 2.415 150 E HA 0.040 3.980 4.350 -0.684 0.000 0.260 150 E C -1.720 175.006 176.600 0.210 0.000 1.016 150 E CA -1.506 54.999 56.400 0.176 0.000 0.924 150 E CB 1.235 31.075 29.700 0.234 0.000 0.961 150 E HN -0.074 nan 8.360 nan 0.000 0.459 151 P HA -0.161 nan 4.420 nan 0.000 0.218 151 P C 0.392 177.781 177.300 0.149 0.000 1.148 151 P CA 1.511 64.682 63.100 0.118 0.000 0.822 151 P CB 0.211 31.955 31.700 0.072 0.000 0.784 152 K N -1.876 118.622 120.400 0.164 0.000 2.211 152 K HA -0.103 3.807 4.320 -0.684 0.000 0.203 152 K C 1.934 178.708 176.600 0.290 0.000 1.050 152 K CA 0.992 57.384 56.287 0.175 0.000 0.945 152 K CB -0.500 32.074 32.500 0.125 0.000 0.732 152 K HN 0.183 nan 8.250 nan 0.000 0.451 153 F N 0.829 120.912 119.950 0.222 0.000 2.187 153 F HA -0.175 3.941 4.527 -0.686 0.000 0.295 153 F C 1.837 177.875 175.800 0.398 0.000 1.091 153 F CA 0.671 58.890 58.000 0.365 0.000 1.308 153 F CB 0.035 39.331 39.000 0.492 0.000 1.030 153 F HN -0.293 nan 8.300 nan 0.000 0.487 154 V N 0.415 120.421 119.914 0.154 0.000 2.252 154 V HA -0.375 3.335 4.120 -0.684 0.000 0.249 154 V C 2.314 178.442 176.094 0.056 0.000 1.056 154 V CA 2.546 64.879 62.300 0.055 0.000 1.022 154 V CB -1.432 30.445 31.823 0.090 0.000 0.641 154 V HN 0.440 nan 8.190 nan 0.000 0.445 155 T N -0.846 113.757 114.554 0.082 0.000 2.699 155 T HA -0.301 3.639 4.350 -0.684 0.000 0.268 155 T C 1.671 176.380 174.700 0.015 0.000 1.036 155 T CA 2.332 64.461 62.100 0.048 0.000 1.147 155 T CB -0.501 68.403 68.868 0.060 0.000 0.862 155 T HN 0.607 nan 8.240 nan 0.000 0.446 156 Y N 0.178 120.454 120.300 -0.038 0.000 2.040 156 Y HA -0.293 3.847 4.550 -0.685 0.000 0.275 156 Y C 2.145 177.925 175.900 -0.199 0.000 1.171 156 Y CA 1.505 59.518 58.100 -0.145 0.000 1.123 156 Y CB -0.541 37.802 38.460 -0.195 0.000 0.963 156 Y HN 0.289 nan 8.280 nan 0.000 0.493 157 W N -1.038 120.156 121.300 -0.177 0.000 2.436 157 W HA -0.106 4.144 4.660 -0.683 0.000 0.284 157 W C 2.373 178.749 176.519 -0.239 0.000 1.225 157 W CA 1.024 58.227 57.345 -0.236 0.000 1.271 157 W CB -0.315 29.035 29.460 -0.184 0.000 1.114 157 W HN -0.110 nan 8.180 nan 0.000 0.559 158 V N 0.324 120.260 119.914 0.036 0.000 2.358 158 V HA -0.299 3.411 4.120 -0.684 0.000 0.246 158 V C 1.661 177.707 176.094 -0.080 0.000 1.047 158 V CA 2.082 64.360 62.300 -0.037 0.000 1.035 158 V CB -0.757 31.038 31.823 -0.046 0.000 0.658 158 V HN 0.035 nan 8.190 nan 0.000 0.452 159 D N -0.293 120.032 120.400 -0.125 0.000 2.144 159 D HA -0.101 4.129 4.640 -0.684 0.000 0.200 159 D C 2.419 178.630 176.300 -0.147 0.000 0.978 159 D CA 0.812 54.731 54.000 -0.135 0.000 0.833 159 D CB -0.224 40.483 40.800 -0.156 0.000 0.961 159 D HN 0.291 nan 8.370 nan 0.000 0.470 160 R N 0.389 120.761 120.500 -0.213 0.000 2.090 160 R HA 0.010 3.940 4.340 -0.684 0.000 0.228 160 R C 2.366 178.661 176.300 -0.009 0.000 1.110 160 R CA 0.324 56.335 56.100 -0.148 0.000 0.973 160 R CB -0.985 29.180 30.300 -0.225 0.000 0.869 160 R HN 0.178 nan 8.270 nan 0.000 0.440 161 V N 1.815 121.743 119.914 0.025 0.000 2.358 161 V HA -0.210 3.500 4.120 -0.684 0.000 0.246 161 V C 2.400 178.514 176.094 0.033 0.000 1.047 161 V CA 1.597 63.928 62.300 0.053 0.000 1.035 161 V CB -0.370 31.444 31.823 -0.016 0.000 0.658 161 V HN 0.285 nan 8.190 nan 0.000 0.452 162 K N -0.065 120.307 120.400 -0.047 0.000 1.991 162 K HA -0.250 3.660 4.320 -0.684 0.000 0.212 162 K C 2.187 178.787 176.600 0.000 0.000 1.049 162 K CA 2.096 58.352 56.287 -0.050 0.000 0.932 162 K CB -0.268 32.190 32.500 -0.071 0.000 0.717 162 K HN 0.506 nan 8.250 nan 0.000 0.441 163 E N -0.099 120.091 120.200 -0.016 0.000 2.086 163 E HA -0.198 3.742 4.350 -0.684 0.000 0.200 163 E C 2.033 178.632 176.600 -0.002 0.000 1.012 163 E CA 1.975 58.368 56.400 -0.011 0.000 0.812 163 E CB -0.138 29.547 29.700 -0.024 0.000 0.743 163 E HN 0.275 nan 8.360 nan 0.000 0.453 164 T N -0.074 114.484 114.554 0.007 0.000 2.684 164 T HA -0.191 3.749 4.350 -0.684 0.000 0.267 164 T C 1.478 176.071 174.700 -0.177 0.000 1.036 164 T CA 1.412 63.472 62.100 -0.066 0.000 1.148 164 T CB -0.417 68.422 68.868 -0.048 0.000 0.863 164 T HN 0.207 nan 8.240 nan 0.000 0.436 165 Y N 1.227 121.397 120.300 -0.217 0.000 2.242 165 Y HA 0.089 4.228 4.550 -0.685 0.000 0.291 165 Y C 2.637 178.446 175.900 -0.152 0.000 1.137 165 Y CA 0.424 58.396 58.100 -0.214 0.000 1.181 165 Y CB -0.796 37.566 38.460 -0.162 0.000 0.989 165 Y HN 0.198 nan 8.280 nan 0.000 0.527 166 A N -0.399 122.443 122.820 0.037 0.000 1.902 166 A HA -0.216 3.694 4.320 -0.684 0.000 0.217 166 A C 2.453 180.025 177.584 -0.020 0.000 1.181 166 A CA 2.016 54.056 52.037 0.004 0.000 0.623 166 A CB -1.150 17.851 19.000 0.002 0.000 0.818 166 A HN 0.469 nan 8.150 nan 0.000 0.443 167 S N -0.391 115.287 115.700 -0.037 0.000 2.442 167 S HA -0.005 4.055 4.470 -0.684 0.000 0.236 167 S C 1.085 175.665 174.600 -0.034 0.000 1.007 167 S CA 0.526 58.712 58.200 -0.023 0.000 0.965 167 S CB -0.674 62.527 63.200 0.002 0.000 0.773 167 S HN 0.490 nan 8.310 nan 0.000 0.504 168 M N 2.525 122.057 119.600 -0.113 0.000 2.252 168 M HA 0.229 4.299 4.480 -0.684 0.000 0.333 168 M C -2.158 174.121 176.300 -0.035 0.000 1.111 168 M CA -1.419 53.813 55.300 -0.113 0.000 1.140 168 M CB -0.687 31.758 32.600 -0.258 0.000 1.538 168 M HN 0.035 nan 8.290 nan 0.000 0.448 169 P HA -0.086 nan 4.420 nan 0.000 0.264 169 P C 0.332 177.626 177.300 -0.009 0.000 1.179 169 P CA 0.382 63.486 63.100 0.008 0.000 0.763 169 P CB 0.356 32.073 31.700 0.028 0.000 0.806 170 E N 1.514 121.713 120.200 -0.001 0.000 2.118 170 E HA -0.240 3.700 4.350 -0.684 0.000 0.195 170 E C 0.853 177.453 176.600 0.000 0.000 0.992 170 E CA 1.343 57.742 56.400 -0.001 0.000 0.804 170 E CB 0.054 29.756 29.700 0.004 0.000 0.741 170 E HN 0.427 nan 8.360 nan 0.000 0.458 171 D N 0.357 120.760 120.400 0.006 0.000 2.149 171 D HA -0.174 4.055 4.640 -0.684 0.000 0.198 171 D C 1.694 177.998 176.300 0.008 0.000 0.990 171 D CA 1.069 55.076 54.000 0.011 0.000 0.839 171 D CB -0.199 40.612 40.800 0.019 0.000 0.948 171 D HN 0.330 nan 8.370 nan 0.000 0.460 172 E N 0.111 120.309 120.200 -0.003 0.000 2.076 172 E HA -0.033 3.907 4.350 -0.684 0.000 0.190 172 E C 2.171 178.729 176.600 -0.071 0.000 0.979 172 E CA 0.039 56.424 56.400 -0.024 0.000 0.807 172 E CB 0.173 29.858 29.700 -0.025 0.000 0.761 172 E HN 0.069 nan 8.360 nan 0.000 0.454 173 R N 1.125 121.582 120.500 -0.072 0.000 2.103 173 R HA -0.189 3.741 4.340 -0.684 0.000 0.242 173 R C 1.594 177.911 176.300 0.028 0.000 1.142 173 R CA 1.635 57.708 56.100 -0.045 0.000 0.960 173 R CB 0.038 30.341 30.300 0.005 0.000 0.858 173 R HN 0.140 nan 8.270 nan 0.000 0.439 174 E N -0.778 119.436 120.200 0.022 0.000 2.482 174 E HA -0.029 3.911 4.350 -0.684 0.000 0.196 174 E C 0.164 176.790 176.600 0.044 0.000 1.047 174 E CA 0.151 56.572 56.400 0.035 0.000 0.869 174 E CB 0.242 29.955 29.700 0.021 0.000 0.836 174 E HN 0.189 nan 8.360 nan 0.000 0.520 175 N N 0.417 119.141 118.700 0.041 0.000 2.642 175 N HA 0.227 4.557 4.740 -0.684 0.000 0.308 175 N C -1.542 174.026 175.510 0.096 0.000 1.914 175 N CA 0.046 53.143 53.050 0.078 0.000 0.893 175 N CB 1.163 39.677 38.487 0.045 0.000 1.322 175 N HN -0.025 nan 8.380 nan 0.000 0.490 176 A N 0.748 123.591 122.820 0.040 0.000 2.337 176 A HA 0.805 4.715 4.320 -0.684 0.000 0.331 176 A C -0.535 176.883 177.584 -0.277 0.000 1.137 176 A CA -0.497 51.451 52.037 -0.149 0.000 0.807 176 A CB 1.594 20.428 19.000 -0.276 0.000 1.250 176 A HN 0.298 nan 8.150 nan 0.000 0.468 177 M N 1.937 121.169 119.600 -0.612 0.000 2.197 177 M HA 0.531 4.601 4.480 -0.684 0.000 0.301 177 M C -1.847 174.196 176.300 -0.428 0.000 0.987 177 M CA -1.190 53.645 55.300 -0.776 0.000 0.921 177 M CB 1.235 32.929 32.600 -1.510 0.000 1.569 177 M HN 0.563 nan 8.290 nan 0.000 0.431 178 L N 6.756 127.857 121.223 -0.203 0.000 2.281 178 L HA 0.589 4.518 4.340 -0.684 0.000 0.285 178 L C -1.315 175.458 176.870 -0.162 0.000 1.074 178 L CA 0.316 55.078 54.840 -0.131 0.000 0.817 178 L CB 0.192 42.229 42.059 -0.037 0.000 1.168 178 L HN 0.756 nan 8.230 nan 0.000 0.434 179 I N 6.149 126.567 120.570 -0.254 0.000 2.354 179 I HA 0.311 4.071 4.170 -0.684 0.000 0.286 179 I C -0.684 175.325 176.117 -0.179 0.000 1.007 179 I CA -0.670 60.502 61.300 -0.212 0.000 1.167 179 I CB 1.531 39.376 38.000 -0.259 0.000 1.320 179 I HN 0.237 nan 8.210 nan 0.000 0.458 180 V N 5.872 125.675 119.914 -0.184 0.000 2.394 180 V HA 0.537 4.247 4.120 -0.684 0.000 0.282 180 V C 0.201 176.129 176.094 -0.276 0.000 1.031 180 V CA -0.213 61.941 62.300 -0.244 0.000 0.881 180 V CB 1.482 33.133 31.823 -0.286 0.000 0.982 180 V HN 0.884 nan 8.190 nan 0.000 0.451 181 S N 3.704 119.271 115.700 -0.221 0.000 2.697 181 S HA 1.013 5.072 4.470 -0.684 0.000 0.289 181 S C -0.602 173.897 174.600 -0.167 0.000 1.149 181 S CA -0.144 57.906 58.200 -0.249 0.000 0.850 181 S CB 2.495 65.663 63.200 -0.052 0.000 1.151 181 S HN 1.446 nan 8.310 nan 0.000 0.491 182 A N -0.394 122.326 122.820 -0.167 0.000 2.568 182 A HA 0.747 4.656 4.320 -0.684 0.000 0.291 182 A C -0.501 177.264 177.584 0.301 0.000 1.159 182 A CA -0.562 51.463 52.037 -0.019 0.000 0.679 182 A CB 0.654 19.570 19.000 -0.139 0.000 1.285 182 A HN 1.497 nan 8.150 nan 0.000 0.428 183 C N 1.013 120.423 119.300 0.184 0.000 2.648 183 C HA 0.525 4.574 4.460 -0.684 0.000 0.419 183 C C 1.353 176.713 174.990 0.616 0.000 1.352 183 C CA 0.561 59.822 59.018 0.405 0.000 1.816 183 C CB -0.985 26.876 27.740 0.201 0.000 2.598 183 C HN 1.041 nan 8.230 nan 0.000 0.598 184 S N 4.374 120.420 115.700 0.577 0.000 2.579 184 S HA 0.572 4.632 4.470 -0.684 0.000 0.275 184 S C -0.557 174.312 174.600 0.450 0.000 1.345 184 S CA -0.134 58.347 58.200 0.468 0.000 1.031 184 S CB 0.227 63.703 63.200 0.460 0.000 0.892 184 S HN 0.723 nan 8.310 nan 0.000 0.529 185 L N 3.021 124.309 121.223 0.108 0.000 2.359 185 L HA 0.512 4.442 4.340 -0.684 0.000 0.256 185 L C -2.475 173.934 176.870 -0.769 0.000 1.026 185 L CA -2.808 51.813 54.840 -0.365 0.000 0.828 185 L CB 2.352 44.226 42.059 -0.307 0.000 1.406 185 L HN 0.462 nan 8.230 nan 0.000 0.413 186 P HA -0.028 nan 4.420 nan 0.000 0.264 186 P C 0.060 177.064 177.300 -0.493 0.000 1.183 186 P CA 0.331 62.713 63.100 -1.196 0.000 0.763 186 P CB 0.584 31.698 31.700 -0.978 0.000 0.807 187 E N 3.519 123.518 120.200 -0.335 0.000 2.204 187 E HA -0.222 3.717 4.350 -0.684 0.000 0.194 187 E C 1.695 178.213 176.600 -0.136 0.000 0.989 187 E CA 0.791 57.079 56.400 -0.186 0.000 0.824 187 E CB -0.016 29.616 29.700 -0.112 0.000 0.756 187 E HN 0.420 nan 8.360 nan 0.000 0.477 188 K N 1.447 121.770 120.400 -0.127 0.000 2.286 188 K HA -0.212 3.698 4.320 -0.684 0.000 0.203 188 K C 2.062 178.608 176.600 -0.091 0.000 1.045 188 K CA 1.669 57.894 56.287 -0.105 0.000 0.935 188 K CB -0.984 31.482 32.500 -0.057 0.000 0.737 188 K HN 0.410 nan 8.250 nan 0.000 0.460 189 I N -0.573 120.019 120.570 0.038 0.000 2.300 189 I HA -0.290 3.469 4.170 -0.684 0.000 0.252 189 I C 1.534 177.668 176.117 0.028 0.000 1.119 189 I CA 1.558 62.934 61.300 0.128 0.000 1.384 189 I CB -0.501 37.585 38.000 0.143 0.000 1.062 189 I HN 0.063 nan 8.210 nan 0.000 0.426 190 K N 1.164 121.533 120.400 -0.052 0.000 2.362 190 K HA -0.069 3.841 4.320 -0.684 0.000 0.200 190 K C 1.812 178.326 176.600 -0.145 0.000 1.046 190 K CA 1.112 57.365 56.287 -0.058 0.000 0.952 190 K CB -0.165 32.303 32.500 -0.053 0.000 0.753 190 K HN 0.562 nan 8.250 nan 0.000 0.466 191 E N 0.161 120.166 120.200 -0.326 0.000 2.265 191 E HA -0.148 3.792 4.350 -0.684 0.000 0.196 191 E C 0.675 176.952 176.600 -0.538 0.000 0.996 191 E CA 0.928 57.023 56.400 -0.508 0.000 0.832 191 E CB -0.037 29.190 29.700 -0.788 0.000 0.756 191 E HN 0.339 nan 8.360 nan 0.000 0.491 192 F N 0.094 120.035 119.950 -0.015 0.000 2.639 192 F HA 0.330 4.442 4.527 -0.691 0.000 0.300 192 F C 1.417 177.228 175.800 0.019 0.000 1.109 192 F CA -0.158 57.837 58.000 -0.008 0.000 1.335 192 F CB 0.263 39.244 39.000 -0.033 0.000 1.014 192 F HN -0.060 nan 8.300 nan 0.000 0.537 193 G N 1.040 109.905 108.800 0.107 0.000 2.341 193 G HA2 -0.333 3.217 3.960 -0.684 0.000 0.292 193 G HA3 -0.333 3.217 3.960 -0.684 0.000 0.292 193 G C 0.112 175.103 174.900 0.151 0.000 1.021 193 G CA 0.377 45.537 45.100 0.101 0.000 0.905 193 G HN 0.369 nan 8.290 nan 0.000 0.508 194 D N 0.319 120.830 120.400 0.184 0.000 2.472 194 D HA 0.127 4.357 4.640 -0.684 0.000 0.248 194 D C -0.128 176.307 176.300 0.225 0.000 1.174 194 D CA -0.935 53.203 54.000 0.231 0.000 0.883 194 D CB 1.082 42.001 40.800 0.198 0.000 1.149 194 D HN 0.264 nan 8.370 nan 0.000 0.488 195 P HA -0.090 nan 4.420 nan 0.000 0.249 195 P C 1.228 178.667 177.300 0.233 0.000 1.229 195 P CA 0.044 63.274 63.100 0.216 0.000 0.788 195 P CB 0.049 31.868 31.700 0.199 0.000 1.072 196 Y N 3.371 123.759 120.300 0.146 0.000 2.062 196 Y HA -0.198 3.938 4.550 -0.689 0.000 0.276 196 Y C -0.758 175.228 175.900 0.143 0.000 1.189 196 Y CA 2.427 60.598 58.100 0.119 0.000 1.130 196 Y CB -2.057 36.449 38.460 0.077 0.000 0.959 196 Y HN 0.085 nan 8.280 nan 0.000 0.499 197 P HA -0.117 nan 4.420 nan 0.000 0.216 197 P C 1.236 178.588 177.300 0.087 0.000 1.153 197 P CA 2.201 65.417 63.100 0.193 0.000 0.848 197 P CB -0.021 31.788 31.700 0.181 0.000 0.787 198 D N -0.530 119.905 120.400 0.058 0.000 2.117 198 D HA -0.166 4.063 4.640 -0.684 0.000 0.197 198 D C 2.048 178.317 176.300 -0.053 0.000 0.987 198 D CA 1.111 55.132 54.000 0.035 0.000 0.829 198 D CB -0.544 40.283 40.800 0.044 0.000 0.961 198 D HN 0.331 nan 8.370 nan 0.000 0.460 199 Q N -0.117 119.582 119.800 -0.167 0.000 2.119 199 Q HA -0.101 3.829 4.340 -0.684 0.000 0.201 199 Q C 2.298 177.952 176.000 -0.576 0.000 0.972 199 Q CA 0.441 55.944 55.803 -0.501 0.000 0.847 199 Q CB -0.112 28.338 28.738 -0.479 0.000 0.903 199 Q HN 0.190 nan 8.270 nan 0.000 0.433 200 L N 0.138 121.006 121.223 -0.593 0.000 2.017 200 L HA -0.218 3.712 4.340 -0.684 0.000 0.208 200 L C 2.257 178.903 176.870 -0.373 0.000 1.073 200 L CA 2.133 56.554 54.840 -0.699 0.000 0.745 200 L CB -0.696 40.823 42.059 -0.901 0.000 0.894 200 L HN 0.210 nan 8.230 nan 0.000 0.432 201 H N -0.550 118.370 119.070 -0.250 0.000 2.321 201 H HA -0.247 3.897 4.556 -0.685 0.000 0.295 201 H C 2.287 177.582 175.328 -0.055 0.000 1.102 201 H CA 2.366 58.349 56.048 -0.108 0.000 1.266 201 H CB 0.058 29.797 29.762 -0.038 0.000 1.363 201 H HN 0.549 nan 8.280 nan 0.000 0.492 202 E N -0.575 119.668 120.200 0.071 0.000 2.051 202 E HA -0.193 3.747 4.350 -0.684 0.000 0.192 202 E C 2.423 179.081 176.600 0.096 0.000 0.991 202 E CA 1.148 57.621 56.400 0.122 0.000 0.799 202 E CB -0.093 29.729 29.700 0.203 0.000 0.748 202 E HN 0.393 nan 8.360 nan 0.000 0.449 203 S N 0.026 115.764 115.700 0.063 0.000 2.368 203 S HA -0.267 3.792 4.470 -0.684 0.000 0.226 203 S C 1.963 176.515 174.600 -0.080 0.000 1.044 203 S CA 1.373 59.650 58.200 0.128 0.000 1.062 203 S CB -0.349 62.955 63.200 0.173 0.000 0.931 203 S HN 0.499 nan 8.310 nan 0.000 0.440 204 A N 1.027 123.714 122.820 -0.223 0.000 1.902 204 A HA -0.135 3.775 4.320 -0.684 0.000 0.217 204 A C 2.037 179.291 177.584 -0.549 0.000 1.181 204 A CA 1.833 53.649 52.037 -0.368 0.000 0.623 204 A CB -0.530 18.266 19.000 -0.339 0.000 0.818 204 A HN 0.494 nan 8.150 nan 0.000 0.443 205 K N -0.369 119.787 120.400 -0.406 0.000 2.026 205 K HA -0.088 3.821 4.320 -0.684 0.000 0.208 205 K C 1.943 178.394 176.600 -0.248 0.000 1.048 205 K CA 1.418 57.491 56.287 -0.355 0.000 0.929 205 K CB -0.344 32.146 32.500 -0.016 0.000 0.713 205 K HN 0.461 nan 8.250 nan 0.000 0.439 206 L N 0.758 121.915 121.223 -0.110 0.000 2.043 206 L HA -0.243 3.687 4.340 -0.684 0.000 0.212 206 L C 2.378 179.180 176.870 -0.113 0.000 1.075 206 L CA 1.385 56.193 54.840 -0.053 0.000 0.752 206 L CB -0.281 41.806 42.059 0.047 0.000 0.891 206 L HN 0.266 nan 8.230 nan 0.000 0.432 207 I N -1.165 119.300 120.570 -0.176 0.000 2.400 207 I HA -0.161 3.599 4.170 -0.684 0.000 0.248 207 I C 2.709 178.661 176.117 -0.275 0.000 1.109 207 I CA 0.841 62.031 61.300 -0.183 0.000 1.425 207 I CB -0.360 37.520 38.000 -0.199 0.000 1.094 207 I HN 0.147 nan 8.210 nan 0.000 0.425 208 A N 1.545 124.091 122.820 -0.456 0.000 1.877 208 A HA -0.253 3.657 4.320 -0.684 0.000 0.216 208 A C 2.204 179.583 177.584 -0.341 0.000 1.186 208 A CA 2.073 53.796 52.037 -0.524 0.000 0.620 208 A CB -0.803 17.558 19.000 -1.066 0.000 0.822 208 A HN 0.619 nan 8.150 nan 0.000 0.443 209 E N -0.642 119.387 120.200 -0.285 0.000 2.110 209 E HA -0.026 3.913 4.350 -0.684 0.000 0.193 209 E C 1.868 178.392 176.600 -0.127 0.000 0.988 209 E CA 1.081 57.388 56.400 -0.155 0.000 0.804 209 E CB -0.711 28.935 29.700 -0.091 0.000 0.745 209 E HN 0.403 nan 8.360 nan 0.000 0.458 210 G N 1.123 109.847 108.800 -0.127 0.000 2.403 210 G HA2 -0.129 3.420 3.960 -0.684 0.000 0.216 210 G HA3 -0.129 3.420 3.960 -0.684 0.000 0.216 210 G C 1.682 176.514 174.900 -0.115 0.000 1.154 210 G CA 0.537 45.581 45.100 -0.093 0.000 0.784 210 G HN 0.427 nan 8.290 nan 0.000 0.538 211 A N -0.215 122.507 122.820 -0.162 0.000 2.206 211 A HA 0.441 4.351 4.320 -0.684 0.000 0.211 211 A C 2.033 179.480 177.584 -0.229 0.000 1.158 211 A CA 1.353 53.268 52.037 -0.203 0.000 0.761 211 A CB -0.506 18.332 19.000 -0.270 0.000 0.801 211 A HN 1.587 nan 8.150 nan 0.000 0.473 212 G N -1.608 107.081 108.800 -0.185 0.000 2.143 212 G HA2 -0.182 3.367 3.960 -0.684 0.000 0.248 212 G HA3 -0.182 3.367 3.960 -0.684 0.000 0.248 212 G C 0.065 174.859 174.900 -0.177 0.000 0.991 212 G CA 0.172 45.179 45.100 -0.156 0.000 0.689 212 G HN 0.791 nan 8.290 nan 0.000 0.522 213 V N 1.313 121.093 119.914 -0.222 0.000 2.348 213 V HA 0.406 4.116 4.120 -0.684 0.000 0.270 213 V C 1.465 177.546 176.094 -0.022 0.000 1.037 213 V CA 0.658 62.834 62.300 -0.207 0.000 0.872 213 V CB 1.371 33.003 31.823 -0.319 0.000 1.002 213 V HN 0.309 nan 8.190 nan 0.000 0.464 214 S N 3.070 118.781 115.700 0.017 0.000 2.414 214 S HA 0.038 4.098 4.470 -0.684 0.000 0.227 214 S C 0.707 175.368 174.600 0.103 0.000 1.022 214 S CA 0.649 58.895 58.200 0.078 0.000 0.958 214 S CB 0.070 63.291 63.200 0.035 0.000 0.797 214 S HN 0.777 nan 8.310 nan 0.000 0.493 215 E N 1.248 121.491 120.200 0.072 0.000 2.073 215 E HA 0.426 4.366 4.350 -0.684 0.000 0.269 215 E C -1.132 175.470 176.600 0.002 0.000 0.917 215 E CA -0.367 56.025 56.400 -0.013 0.000 0.757 215 E CB 0.979 30.674 29.700 -0.009 0.000 1.111 215 E HN 0.564 nan 8.360 nan 0.000 0.410 216 Y N -0.012 120.195 120.300 -0.156 0.000 2.638 216 Y HA 0.804 4.943 4.550 -0.686 0.000 0.335 216 Y C -1.458 174.342 175.900 -0.167 0.000 1.155 216 Y CA -1.282 56.703 58.100 -0.192 0.000 1.046 216 Y CB 1.169 39.512 38.460 -0.194 0.000 1.303 216 Y HN 0.367 nan 8.280 nan 0.000 0.460 217 A N 0.910 123.677 122.820 -0.089 0.000 2.556 217 A HA 0.782 4.692 4.320 -0.684 0.000 0.294 217 A C -2.060 175.468 177.584 -0.094 0.000 1.091 217 A CA -0.900 51.057 52.037 -0.134 0.000 0.704 217 A CB 1.689 20.628 19.000 -0.102 0.000 1.300 217 A HN 0.788 nan 8.150 nan 0.000 0.406 218 V N 0.963 120.795 119.914 -0.137 0.000 2.435 218 V HA 0.742 4.452 4.120 -0.684 0.000 0.290 218 V C 0.730 176.651 176.094 -0.288 0.000 1.030 218 V CA 0.536 62.680 62.300 -0.261 0.000 0.881 218 V CB 1.344 33.001 31.823 -0.276 0.000 0.983 218 V HN 1.376 nan 8.190 nan 0.000 0.445 219 G N 3.106 111.663 108.800 -0.405 0.000 2.798 219 G HA2 0.723 4.273 3.960 -0.684 0.000 0.286 219 G HA3 0.723 4.273 3.960 -0.684 0.000 0.286 219 G C -2.166 172.380 174.900 -0.590 0.000 1.389 219 G CA -0.664 44.236 45.100 -0.333 0.000 0.894 219 G HN 0.564 nan 8.290 nan 0.000 0.488 220 W N -0.542 120.800 121.300 0.071 0.000 2.882 220 W HA 0.667 4.918 4.660 -0.680 0.000 0.345 220 W C -0.037 176.555 176.519 0.123 0.000 1.125 220 W CA -0.604 56.800 57.345 0.099 0.000 1.167 220 W CB 2.135 31.662 29.460 0.111 0.000 1.431 220 W HN 0.781 nan 8.180 nan 0.000 0.543 221 Q N -0.747 119.307 119.800 0.423 0.000 2.534 221 Q HA 0.592 4.522 4.340 -0.684 0.000 0.290 221 Q C -0.491 175.664 176.000 0.258 0.000 0.991 221 Q CA -0.932 55.032 55.803 0.268 0.000 0.783 221 Q CB 1.782 30.642 28.738 0.203 0.000 1.470 221 Q HN 0.462 nan 8.270 nan 0.000 0.406 222 S N -0.735 115.036 115.700 0.119 0.000 3.787 222 S HA -0.196 3.864 4.470 -0.684 0.000 0.321 222 S C -0.224 174.359 174.600 -0.027 0.000 1.119 222 S CA 1.309 59.540 58.200 0.052 0.000 0.918 222 S CB -1.943 61.322 63.200 0.109 0.000 0.913 222 S HN 0.782 nan 8.310 nan 0.000 0.506 223 E N 0.855 120.976 120.200 -0.131 0.000 2.398 223 E HA 0.499 4.439 4.350 -0.684 0.000 0.263 223 E C 0.878 176.969 176.600 -0.850 0.000 1.046 223 E CA -0.144 55.946 56.400 -0.516 0.000 0.908 223 E CB 0.420 29.844 29.700 -0.461 0.000 0.963 223 E HN 0.368 nan 8.360 nan 0.000 0.431 224 G N 1.387 109.203 108.800 -1.641 0.000 2.599 224 G HA2 0.059 3.609 3.960 -0.684 0.000 0.264 224 G HA3 0.059 3.609 3.960 -0.684 0.000 0.264 224 G C -0.442 173.944 174.900 -0.857 0.000 1.200 224 G CA -0.699 43.836 45.100 -0.943 0.000 0.896 224 G HN 0.656 nan 8.290 nan 0.000 0.536 225 N N -0.325 118.173 118.700 -0.336 0.000 2.589 225 N HA 0.411 4.740 4.740 -0.684 0.000 0.232 225 N C 0.034 175.531 175.510 -0.022 0.000 1.015 225 N CA -0.306 52.629 53.050 -0.192 0.000 0.931 225 N CB 0.784 39.208 38.487 -0.105 0.000 1.150 225 N HN 0.643 nan 8.380 nan 0.000 0.512 226 T N 0.307 114.919 114.554 0.096 0.000 2.887 226 T HA 0.551 4.490 4.350 -0.684 0.000 0.292 226 T C -1.899 172.901 174.700 0.166 0.000 1.087 226 T CA -1.473 60.743 62.100 0.194 0.000 1.009 226 T CB 1.382 70.447 68.868 0.328 0.000 1.203 226 T HN 0.125 nan 8.240 nan 0.000 0.518 227 P HA 0.145 nan 4.420 nan 0.000 0.222 227 P C -0.180 177.182 177.300 0.104 0.000 1.153 227 P CA 0.506 63.659 63.100 0.088 0.000 0.798 227 P CB -0.117 31.617 31.700 0.057 0.000 0.796 228 D N 1.086 121.559 120.400 0.122 0.000 2.399 228 D HA 0.105 4.335 4.640 -0.684 0.000 0.241 228 D C -2.201 174.204 176.300 0.174 0.000 1.133 228 D CA -1.098 52.956 54.000 0.090 0.000 0.890 228 D CB -0.219 40.585 40.800 0.007 0.000 1.201 228 D HN 0.080 nan 8.370 nan 0.000 0.432 229 P HA 0.043 nan 4.420 nan 0.000 0.268 229 P C -0.653 176.730 177.300 0.138 0.000 1.204 229 P CA 0.032 63.213 63.100 0.135 0.000 0.768 229 P CB 0.345 32.071 31.700 0.044 0.000 0.842 230 W N 2.542 123.807 121.300 -0.060 0.000 2.497 230 W HA 0.416 5.081 4.660 0.009 0.000 0.359 230 W C -0.041 176.392 176.519 -0.145 0.000 1.131 230 W CA -0.644 56.641 57.345 -0.100 0.000 1.280 230 W CB 0.337 29.750 29.460 -0.077 0.000 1.319 230 W HN 0.169 nan 8.180 nan 0.000 0.626 231 L N 2.728 123.907 121.223 -0.073 0.000 2.601 231 L HA 0.249 4.179 4.340 -0.684 0.000 0.277 231 L C 0.876 177.635 176.870 -0.184 0.000 1.219 231 L CA 0.601 55.215 54.840 -0.375 0.000 0.915 231 L CB -0.785 40.623 42.059 -1.085 0.000 1.160 231 L HN 0.569 nan 8.230 nan 0.000 0.494 232 G N 3.919 112.714 108.800 -0.008 0.000 2.730 232 G HA2 0.726 4.276 3.960 -0.684 0.000 0.289 232 G HA3 0.726 4.276 3.960 -0.684 0.000 0.289 232 G C -2.785 172.339 174.900 0.373 0.000 1.341 232 G CA -0.928 44.311 45.100 0.232 0.000 0.932 232 G HN 0.408 nan 8.290 nan 0.000 0.481 233 P HA 0.189 nan 4.420 nan 0.000 0.278 233 P C -0.554 176.906 177.300 0.267 0.000 1.238 233 P CA -0.417 62.816 63.100 0.223 0.000 0.794 233 P CB 1.182 32.971 31.700 0.149 0.000 0.955 234 D N 1.024 121.543 120.400 0.198 0.000 2.423 234 D HA -0.047 4.183 4.640 -0.684 0.000 0.238 234 D C 1.462 177.835 176.300 0.121 0.000 1.142 234 D CA -0.211 53.892 54.000 0.171 0.000 0.884 234 D CB 1.385 42.247 40.800 0.104 0.000 1.199 234 D HN 0.151 nan 8.370 nan 0.000 0.438 235 V N 1.700 121.682 119.914 0.114 0.000 2.469 235 V HA -0.291 3.419 4.120 -0.684 0.000 0.251 235 V C 2.097 178.228 176.094 0.062 0.000 1.064 235 V CA 1.546 63.911 62.300 0.108 0.000 1.066 235 V CB -0.891 31.019 31.823 0.144 0.000 0.667 235 V HN 0.552 nan 8.190 nan 0.000 0.461 236 Q N 0.455 120.262 119.800 0.011 0.000 2.083 236 Q HA -0.132 3.797 4.340 -0.684 0.000 0.198 236 Q C 2.123 178.108 176.000 -0.025 0.000 0.969 236 Q CA 1.794 57.571 55.803 -0.044 0.000 0.838 236 Q CB -0.270 28.426 28.738 -0.070 0.000 0.900 236 Q HN 0.694 nan 8.270 nan 0.000 0.436 237 D N 0.555 120.962 120.400 0.012 0.000 2.183 237 D HA -0.105 4.124 4.640 -0.684 0.000 0.203 237 D C 1.895 178.221 176.300 0.044 0.000 0.969 237 D CA 0.585 54.601 54.000 0.027 0.000 0.842 237 D CB 0.034 40.860 40.800 0.044 0.000 0.957 237 D HN 0.124 nan 8.370 nan 0.000 0.484 238 L N 1.081 122.337 121.223 0.055 0.000 2.056 238 L HA -0.090 3.839 4.340 -0.684 0.000 0.207 238 L C 2.152 179.058 176.870 0.060 0.000 1.078 238 L CA 1.597 56.478 54.840 0.070 0.000 0.749 238 L CB -0.802 41.301 42.059 0.074 0.000 0.901 238 L HN -0.131 nan 8.230 nan 0.000 0.433 239 T N -0.365 114.176 114.554 -0.022 0.000 2.720 239 T HA -0.185 3.755 4.350 -0.684 0.000 0.268 239 T C 2.048 176.661 174.700 -0.145 0.000 1.037 239 T CA 1.646 63.592 62.100 -0.257 0.000 1.144 239 T CB -0.218 68.407 68.868 -0.406 0.000 0.864 239 T HN 0.335 nan 8.240 nan 0.000 0.444 240 R N 0.682 121.164 120.500 -0.030 0.000 2.062 240 R HA -0.060 3.870 4.340 -0.684 0.000 0.229 240 R C 2.339 178.733 176.300 0.156 0.000 1.128 240 R CA 1.359 57.506 56.100 0.078 0.000 0.960 240 R CB -0.293 30.033 30.300 0.043 0.000 0.855 240 R HN 0.356 nan 8.270 nan 0.000 0.432 241 D N 0.925 121.396 120.400 0.118 0.000 2.116 241 D HA -0.180 4.050 4.640 -0.684 0.000 0.193 241 D C 2.031 178.441 176.300 0.184 0.000 0.998 241 D CA 1.200 55.274 54.000 0.123 0.000 0.836 241 D CB -0.168 40.689 40.800 0.095 0.000 0.951 241 D HN 0.173 nan 8.370 nan 0.000 0.449 242 L N -0.256 121.127 121.223 0.266 0.000 2.012 242 L HA -0.155 3.775 4.340 -0.684 0.000 0.210 242 L C 1.659 178.860 176.870 0.553 0.000 1.073 242 L CA 0.480 55.582 54.840 0.437 0.000 0.748 242 L CB -0.415 41.946 42.059 0.503 0.000 0.891 242 L HN -0.036 nan 8.230 nan 0.000 0.431 243 F N 1.009 121.217 119.950 0.430 0.000 2.625 243 F HA 0.009 4.125 4.527 -0.685 0.000 0.373 243 F C 0.880 176.764 175.800 0.139 0.000 1.158 243 F CA 0.698 58.893 58.000 0.324 0.000 1.354 243 F CB -0.600 38.581 39.000 0.300 0.000 1.692 243 F HN 0.122 nan 8.300 nan 0.000 0.634 244 E N -0.975 119.165 120.200 -0.099 0.000 1.213 244 E HA -0.143 3.797 4.350 -0.684 0.000 0.201 244 E C 1.461 178.020 176.600 -0.068 0.000 0.861 244 E CA 0.525 56.854 56.400 -0.119 0.000 0.901 244 E CB -0.270 29.427 29.700 -0.006 0.000 4.650 244 E HN 0.612 nan 8.360 nan 0.000 0.603 245 Q N 0.718 120.510 119.800 -0.013 0.000 2.376 245 Q HA 0.207 4.137 4.340 -0.684 0.000 0.206 245 Q C 1.292 177.223 176.000 -0.113 0.000 0.921 245 Q CA 0.507 56.291 55.803 -0.032 0.000 0.911 245 Q CB 0.509 29.262 28.738 0.024 0.000 1.032 245 Q HN -0.100 nan 8.270 nan 0.000 0.510 246 K N -0.326 119.943 120.400 -0.219 0.000 2.608 246 K HA 0.130 4.040 4.320 -0.684 0.000 0.209 246 K C 0.146 176.408 176.600 -0.563 0.000 1.369 246 K CA 0.435 56.460 56.287 -0.437 0.000 1.029 246 K CB 1.633 33.726 32.500 -0.678 0.000 1.139 246 K HN 0.305 nan 8.250 nan 0.000 0.623 247 G N 2.735 111.258 108.800 -0.462 0.000 2.395 247 G HA2 -0.307 3.243 3.960 -0.684 0.000 0.300 247 G HA3 -0.307 3.243 3.960 -0.684 0.000 0.300 247 G C -0.025 174.826 174.900 -0.082 0.000 0.998 247 G CA 0.444 45.263 45.100 -0.469 0.000 1.046 247 G HN 0.248 nan 8.290 nan 0.000 0.513 248 Y N -1.277 119.153 120.300 0.217 0.000 2.607 248 Y HA 0.217 4.357 4.550 -0.683 0.000 0.348 248 Y C 1.840 177.868 175.900 0.214 0.000 1.261 248 Y CA 0.925 59.072 58.100 0.079 0.000 1.480 248 Y CB 0.448 38.721 38.460 -0.311 0.000 1.358 248 Y HN 0.324 nan 8.280 nan 0.000 0.630 249 Q N 0.531 120.457 119.800 0.210 0.000 2.245 249 Q HA 0.448 4.378 4.340 -0.684 0.000 0.236 249 Q C -0.634 175.447 176.000 0.136 0.000 0.842 249 Q CA 0.069 55.983 55.803 0.184 0.000 0.945 249 Q CB 1.052 29.866 28.738 0.127 0.000 1.122 249 Q HN 0.643 nan 8.270 nan 0.000 0.506 250 A N 0.256 123.095 122.820 0.032 0.000 2.486 250 A HA 0.720 4.630 4.320 -0.684 0.000 0.300 250 A C -1.677 175.800 177.584 -0.178 0.000 1.048 250 A CA -0.461 51.614 52.037 0.065 0.000 0.696 250 A CB 0.933 19.959 19.000 0.043 0.000 1.278 250 A HN 0.139 nan 8.150 nan 0.000 0.405 251 F N 1.279 121.245 119.950 0.026 0.000 2.493 251 F HA 0.557 4.675 4.527 -0.681 0.000 0.329 251 F C -0.084 175.576 175.800 -0.233 0.000 1.126 251 F CA -0.585 57.313 58.000 -0.170 0.000 0.937 251 F CB 2.526 41.430 39.000 -0.160 0.000 1.146 251 F HN 0.304 nan 8.300 nan 0.000 0.442 252 V N 4.337 124.096 119.914 -0.257 0.000 2.357 252 V HA 0.322 4.032 4.120 -0.684 0.000 0.284 252 V C -1.021 174.862 176.094 -0.351 0.000 1.018 252 V CA -1.014 61.172 62.300 -0.191 0.000 0.841 252 V CB 0.879 32.628 31.823 -0.124 0.000 0.991 252 V HN 0.490 nan 8.190 nan 0.000 0.437 253 Y N 3.349 123.580 120.300 -0.114 0.000 2.335 253 Y HA 0.551 4.691 4.550 -0.684 0.000 0.339 253 Y C 0.190 176.028 175.900 -0.102 0.000 0.987 253 Y CA -0.826 57.218 58.100 -0.093 0.000 1.140 253 Y CB 1.789 40.203 38.460 -0.077 0.000 1.173 253 Y HN 0.344 nan 8.280 nan 0.000 0.486 254 V N 6.310 126.175 119.914 -0.081 0.000 2.250 254 V HA 0.254 3.964 4.120 -0.684 0.000 0.268 254 V C -2.333 173.568 176.094 -0.320 0.000 1.043 254 V CA -2.008 60.075 62.300 -0.362 0.000 0.814 254 V CB 1.101 32.582 31.823 -0.570 0.000 1.072 254 V HN 0.576 nan 8.190 nan 0.000 0.451 255 P HA 0.050 nan 4.420 nan 0.000 0.235 255 P C 1.126 178.498 177.300 0.120 0.000 1.720 255 P CA 0.435 63.624 63.100 0.149 0.000 1.003 255 P CB 0.576 32.465 31.700 0.314 0.000 1.968 256 V N 1.906 121.701 119.914 -0.199 0.000 2.568 256 V HA -0.178 3.531 4.120 -0.684 0.000 0.253 256 V C 2.136 178.381 176.094 0.253 0.000 1.072 256 V CA 2.689 64.904 62.300 -0.141 0.000 1.084 256 V CB -1.103 30.544 31.823 -0.294 0.000 0.676 256 V HN 0.434 nan 8.190 nan 0.000 0.469 257 G N -1.291 107.621 108.800 0.186 0.000 2.509 257 G HA2 -0.056 3.494 3.960 -0.684 0.000 0.218 257 G HA3 -0.056 3.494 3.960 -0.684 0.000 0.218 257 G C 0.348 175.168 174.900 -0.133 0.000 1.124 257 G CA 0.066 45.202 45.100 0.060 0.000 0.776 257 G HN 0.503 nan 8.290 nan 0.000 0.547 258 F N -0.701 119.440 119.950 0.317 0.000 2.450 258 F HA 0.408 4.515 4.527 -0.700 0.000 0.332 258 F C 0.937 176.947 175.800 0.349 0.000 1.093 258 F CA -1.089 57.136 58.000 0.374 0.000 1.003 258 F CB 2.213 41.469 39.000 0.427 0.000 1.151 258 F HN -0.114 nan 8.300 nan 0.000 0.474 259 V N -0.672 119.490 119.914 0.414 0.000 3.660 259 V HA 0.705 4.414 4.120 -0.684 0.000 0.276 259 V C 0.354 176.414 176.094 -0.055 0.000 1.317 259 V CA 0.344 62.739 62.300 0.158 0.000 1.097 259 V CB -0.452 31.512 31.823 0.234 0.000 0.863 259 V HN 0.718 nan 8.190 nan 0.000 0.438 260 A N -0.436 122.352 122.820 -0.052 0.000 2.587 260 A HA 0.662 4.572 4.320 -0.684 0.000 0.293 260 A C -1.451 175.959 177.584 -0.291 0.000 1.087 260 A CA -0.578 51.327 52.037 -0.219 0.000 0.692 260 A CB 1.069 19.898 19.000 -0.286 0.000 1.291 260 A HN 0.140 nan 8.150 nan 0.000 0.407 261 D N 2.747 123.054 120.400 -0.155 0.000 2.402 261 D HA 0.288 4.517 4.640 -0.684 0.000 0.268 261 D C 0.580 176.819 176.300 -0.101 0.000 1.294 261 D CA 1.180 55.139 54.000 -0.069 0.000 0.945 261 D CB -0.271 40.523 40.800 -0.011 0.000 1.112 261 D HN 0.641 nan 8.370 nan 0.000 0.517 262 H N -0.449 118.645 119.070 0.040 0.000 3.471 262 H HA 0.274 4.426 4.556 -0.673 0.000 0.318 262 H C 0.823 176.143 175.328 -0.013 0.000 1.676 262 H CA -1.015 55.063 56.048 0.050 0.000 1.293 262 H CB 0.553 30.378 29.762 0.105 0.000 1.738 262 H HN 0.125 nan 8.280 nan 0.000 0.690 263 L N 0.614 121.923 121.223 0.142 0.000 2.093 263 L HA -0.098 3.832 4.340 -0.684 0.000 0.208 263 L C 1.824 178.631 176.870 -0.106 0.000 1.085 263 L CA 1.706 56.490 54.840 -0.093 0.000 0.755 263 L CB -0.816 41.027 42.059 -0.359 0.000 0.904 263 L HN 0.602 nan 8.230 nan 0.000 0.435 264 E N -1.284 118.781 120.200 -0.225 0.000 2.265 264 E HA -0.146 3.794 4.350 -0.684 0.000 0.196 264 E C 1.989 178.349 176.600 -0.400 0.000 0.996 264 E CA 1.261 57.427 56.400 -0.390 0.000 0.832 264 E CB -0.064 29.192 29.700 -0.739 0.000 0.756 264 E HN 0.413 nan 8.360 nan 0.000 0.491 265 V N -0.173 119.598 119.914 -0.239 0.000 2.521 265 V HA -0.039 3.671 4.120 -0.684 0.000 0.239 265 V C 1.994 178.070 176.094 -0.029 0.000 1.053 265 V CA 0.594 62.818 62.300 -0.127 0.000 1.073 265 V CB -0.307 31.505 31.823 -0.017 0.000 0.746 265 V HN 0.204 nan 8.190 nan 0.000 0.476 266 L N -1.238 119.995 121.223 0.016 0.000 2.191 266 L HA -0.167 3.763 4.340 -0.684 0.000 0.212 266 L C 2.313 179.204 176.870 0.035 0.000 1.103 266 L CA 2.018 56.878 54.840 0.034 0.000 0.769 266 L CB -0.408 41.682 42.059 0.051 0.000 0.908 266 L HN 0.452 nan 8.230 nan 0.000 0.438 267 Y N 0.356 120.595 120.300 -0.102 0.000 2.333 267 Y HA -0.040 4.095 4.550 -0.691 0.000 0.287 267 Y C 2.196 178.059 175.900 -0.062 0.000 1.149 267 Y CA 0.750 58.796 58.100 -0.090 0.000 1.193 267 Y CB 0.122 38.480 38.460 -0.170 0.000 1.175 267 Y HN 0.029 nan 8.280 nan 0.000 0.518 268 D N 0.006 120.399 120.400 -0.012 0.000 2.263 268 D HA -0.139 4.091 4.640 -0.684 0.000 0.208 268 D C 1.232 177.412 176.300 -0.199 0.000 0.971 268 D CA 1.027 54.966 54.000 -0.101 0.000 0.867 268 D CB -0.038 40.733 40.800 -0.048 0.000 0.929 268 D HN 0.424 nan 8.370 nan 0.000 0.492 269 N N 0.285 118.872 118.700 -0.188 0.000 2.418 269 N HA -0.055 4.275 4.740 -0.684 0.000 0.199 269 N C 1.087 176.417 175.510 -0.299 0.000 1.044 269 N CA 0.586 53.509 53.050 -0.211 0.000 0.943 269 N CB -0.110 38.336 38.487 -0.068 0.000 1.154 269 N HN 0.015 nan 8.380 nan 0.000 0.467 270 D N -0.068 120.209 120.400 -0.206 0.000 2.269 270 D HA -0.097 4.133 4.640 -0.684 0.000 0.208 270 D C 1.453 177.483 176.300 -0.450 0.000 0.963 270 D CA 0.688 54.484 54.000 -0.340 0.000 0.864 270 D CB 0.045 40.792 40.800 -0.089 0.000 0.936 270 D HN 0.311 nan 8.370 nan 0.000 0.505 271 Y N 1.251 121.230 120.300 -0.535 0.000 2.259 271 Y HA 0.094 4.230 4.550 -0.689 0.000 0.285 271 Y C 2.100 177.640 175.900 -0.599 0.000 1.130 271 Y CA 0.985 58.720 58.100 -0.608 0.000 1.144 271 Y CB -0.096 37.876 38.460 -0.813 0.000 1.093 271 Y HN -0.221 nan 8.280 nan 0.000 0.507 272 E N -0.443 119.294 120.200 -0.772 0.000 2.058 272 E HA -0.251 3.689 4.350 -0.684 0.000 0.194 272 E C 2.234 178.495 176.600 -0.565 0.000 0.997 272 E CA 1.788 57.776 56.400 -0.687 0.000 0.801 272 E CB -0.419 29.052 29.700 -0.382 0.000 0.746 272 E HN 0.469 nan 8.360 nan 0.000 0.450 273 C N 0.953 119.947 119.300 -0.511 0.000 2.440 273 C HA -0.023 4.026 4.460 -0.684 0.000 0.278 273 C C 2.481 177.181 174.990 -0.483 0.000 1.295 273 C CA 0.159 58.894 59.018 -0.471 0.000 1.738 273 C CB -0.489 26.843 27.740 -0.680 0.000 1.987 273 C HN 0.290 nan 8.230 nan 0.000 0.492 274 K N 1.237 121.187 120.400 -0.751 0.000 2.147 274 K HA -0.071 3.839 4.320 -0.684 0.000 0.205 274 K C 1.920 178.202 176.600 -0.531 0.000 1.049 274 K CA 1.075 56.896 56.287 -0.777 0.000 0.936 274 K CB -0.632 31.242 32.500 -1.043 0.000 0.722 274 K HN 0.379 nan 8.250 nan 0.000 0.446 275 V N 0.687 120.219 119.914 -0.638 0.000 2.282 275 V HA -0.260 3.450 4.120 -0.684 0.000 0.249 275 V C 2.492 178.373 176.094 -0.355 0.000 1.057 275 V CA 1.737 63.716 62.300 -0.534 0.000 1.032 275 V CB -0.390 31.014 31.823 -0.697 0.000 0.645 275 V HN 0.019 nan 8.190 nan 0.000 0.447 276 V N 0.589 120.298 119.914 -0.341 0.000 2.323 276 V HA -0.223 3.487 4.120 -0.684 0.000 0.244 276 V C 2.807 178.751 176.094 -0.249 0.000 1.041 276 V CA 2.405 64.549 62.300 -0.260 0.000 1.025 276 V CB -1.162 30.516 31.823 -0.241 0.000 0.656 276 V HN 0.832 nan 8.190 nan 0.000 0.451 277 T N -1.852 112.573 114.554 -0.215 0.000 2.708 277 T HA -0.263 3.677 4.350 -0.684 0.000 0.266 277 T C 1.610 176.218 174.700 -0.154 0.000 1.037 277 T CA 1.830 63.842 62.100 -0.146 0.000 1.146 277 T CB -0.553 68.354 68.868 0.065 0.000 0.865 277 T HN 0.359 nan 8.240 nan 0.000 0.435 278 D N 1.402 121.703 120.400 -0.164 0.000 2.104 278 D HA -0.085 4.145 4.640 -0.684 0.000 0.194 278 D C 2.035 178.255 176.300 -0.133 0.000 0.994 278 D CA 1.188 55.103 54.000 -0.143 0.000 0.830 278 D CB -0.722 39.978 40.800 -0.167 0.000 0.959 278 D HN 0.341 nan 8.370 nan 0.000 0.452 279 D N 0.026 120.334 120.400 -0.154 0.000 2.116 279 D HA -0.139 4.091 4.640 -0.684 0.000 0.193 279 D C 2.016 178.238 176.300 -0.129 0.000 0.998 279 D CA 0.918 54.840 54.000 -0.129 0.000 0.836 279 D CB -0.130 40.588 40.800 -0.137 0.000 0.951 279 D HN 0.458 nan 8.370 nan 0.000 0.449 280 I N -4.383 116.061 120.570 -0.211 0.000 3.860 280 I HA 0.313 4.073 4.170 -0.684 0.000 0.319 280 I C 1.304 177.243 176.117 -0.297 0.000 1.279 280 I CA 0.653 61.759 61.300 -0.323 0.000 1.220 280 I CB 0.092 37.669 38.000 -0.704 0.000 1.027 280 I HN 0.081 nan 8.210 nan 0.000 0.428 281 G N 1.985 110.678 108.800 -0.179 0.000 2.198 281 G HA2 -0.239 3.310 3.960 -0.684 0.000 0.260 281 G HA3 -0.239 3.310 3.960 -0.684 0.000 0.260 281 G C 0.339 175.200 174.900 -0.065 0.000 1.025 281 G CA 0.221 45.268 45.100 -0.089 0.000 0.769 281 G HN 0.948 nan 8.290 nan 0.000 0.507 282 A N -0.336 122.418 122.820 -0.111 0.000 2.322 282 A HA 0.809 4.718 4.320 -0.684 0.000 0.269 282 A C 0.857 178.492 177.584 0.084 0.000 1.094 282 A CA 0.612 52.680 52.037 0.051 0.000 0.807 282 A CB 0.785 19.907 19.000 0.203 0.000 1.047 282 A HN 0.933 nan 8.150 nan 0.000 0.487 283 S N -0.290 115.486 115.700 0.127 0.000 2.584 283 S HA 0.398 4.458 4.470 -0.684 0.000 0.273 283 S C -0.798 173.881 174.600 0.131 0.000 1.311 283 S CA 0.057 58.300 58.200 0.071 0.000 1.034 283 S CB 0.308 63.532 63.200 0.042 0.000 0.939 283 S HN 0.545 nan 8.310 nan 0.000 0.513 284 Y N 2.883 123.084 120.300 -0.164 0.000 2.331 284 Y HA 0.554 4.692 4.550 -0.686 0.000 0.338 284 Y C -1.506 174.165 175.900 -0.382 0.000 0.992 284 Y CA -0.709 57.347 58.100 -0.073 0.000 1.121 284 Y CB 0.549 38.959 38.460 -0.083 0.000 1.184 284 Y HN 0.604 nan 8.280 nan 0.000 0.469 285 Y N 5.133 125.186 120.300 -0.411 0.000 2.462 285 Y HA 0.661 4.800 4.550 -0.685 0.000 0.346 285 Y C -0.412 175.185 175.900 -0.504 0.000 0.976 285 Y CA -1.209 56.684 58.100 -0.344 0.000 1.044 285 Y CB 1.834 40.183 38.460 -0.185 0.000 1.230 285 Y HN 0.446 nan 8.280 nan 0.000 0.455 286 R N 3.322 123.768 120.500 -0.089 0.000 2.695 286 R HA 0.392 4.322 4.340 -0.684 0.000 0.288 286 R C -3.391 173.010 176.300 0.169 0.000 1.344 286 R CA -1.776 54.339 56.100 0.025 0.000 1.005 286 R CB 1.470 31.796 30.300 0.043 0.000 1.233 286 R HN 0.495 nan 8.270 nan 0.000 0.442 287 P HA 0.124 nan 4.420 nan 0.000 0.272 287 P C -0.359 177.110 177.300 0.282 0.000 1.230 287 P CA -0.387 62.861 63.100 0.246 0.000 0.788 287 P CB 0.620 32.489 31.700 0.282 0.000 0.949 288 E N 1.646 121.946 120.200 0.167 0.000 2.529 288 E HA -0.027 3.913 4.350 -0.684 0.000 0.259 288 E C 0.194 176.879 176.600 0.142 0.000 0.966 288 E CA 0.419 56.901 56.400 0.137 0.000 0.937 288 E CB 0.254 30.007 29.700 0.089 0.000 0.923 288 E HN 0.282 nan 8.360 nan 0.000 0.468 289 M N 5.371 125.054 119.600 0.139 0.000 2.245 289 M HA 0.042 4.112 4.480 -0.684 0.000 0.330 289 M C -1.360 174.819 176.300 -0.201 0.000 1.098 289 M CA -2.092 53.251 55.300 0.072 0.000 1.172 289 M CB -0.636 32.019 32.600 0.091 0.000 1.467 289 M HN 0.153 nan 8.290 nan 0.000 0.454 290 P HA -0.139 nan 4.420 nan 0.000 0.216 290 P C 0.239 177.214 177.300 -0.542 0.000 1.150 290 P CA 0.962 63.440 63.100 -1.036 0.000 0.837 290 P CB 0.093 30.735 31.700 -1.764 0.000 0.786 291 N N -1.035 117.438 118.700 -0.378 0.000 1.149 291 N HA -0.257 4.073 4.740 -0.684 0.000 0.118 291 N C 0.664 176.149 175.510 -0.042 0.000 0.756 291 N CA 1.935 54.890 53.050 -0.159 0.000 0.861 291 N CB -1.798 36.637 38.487 -0.088 0.000 1.099 291 N HN 0.196 nan 8.380 nan 0.000 0.597 292 A N 0.942 123.771 122.820 0.014 0.000 2.708 292 A HA 0.176 4.086 4.320 -0.684 0.000 0.293 292 A C 0.122 177.747 177.584 0.069 0.000 1.303 292 A CA -0.180 51.900 52.037 0.073 0.000 0.949 292 A CB -0.095 18.929 19.000 0.040 0.000 1.121 292 A HN 0.322 nan 8.150 nan 0.000 0.542 293 K N 0.932 121.365 120.400 0.056 0.000 2.448 293 K HA 0.130 4.039 4.320 -0.684 0.000 0.278 293 K C -1.733 174.938 176.600 0.118 0.000 1.009 293 K CA -1.420 54.912 56.287 0.074 0.000 0.995 293 K CB 0.623 33.159 32.500 0.060 0.000 0.917 293 K HN 0.002 nan 8.250 nan 0.000 0.481 294 P HA -0.288 nan 4.420 nan 0.000 0.220 294 P C 1.129 178.528 177.300 0.165 0.000 1.155 294 P CA 1.508 64.727 63.100 0.197 0.000 0.880 294 P CB 0.191 31.971 31.700 0.132 0.000 0.790 295 E N -1.972 118.317 120.200 0.147 0.000 2.106 295 E HA -0.191 3.748 4.350 -0.684 0.000 0.192 295 E C 1.847 178.545 176.600 0.164 0.000 0.984 295 E CA 0.668 57.162 56.400 0.158 0.000 0.806 295 E CB -0.441 29.387 29.700 0.214 0.000 0.750 295 E HN 0.123 nan 8.360 nan 0.000 0.458 296 F N 1.138 121.052 119.950 -0.059 0.000 2.163 296 F HA -0.128 3.989 4.527 -0.684 0.000 0.297 296 F C 1.899 177.626 175.800 -0.121 0.000 1.094 296 F CA 0.847 58.770 58.000 -0.127 0.000 1.290 296 F CB -0.093 38.729 39.000 -0.296 0.000 1.017 296 F HN 0.024 nan 8.300 nan 0.000 0.483 297 I N 0.609 121.043 120.570 -0.227 0.000 2.252 297 I HA -0.255 3.505 4.170 -0.684 0.000 0.245 297 I C 2.190 178.126 176.117 -0.302 0.000 1.102 297 I CA 1.593 62.635 61.300 -0.431 0.000 1.385 297 I CB -1.545 36.161 38.000 -0.490 0.000 1.064 297 I HN 0.172 nan 8.210 nan 0.000 0.414 298 D N 0.995 121.377 120.400 -0.031 0.000 2.133 298 D HA -0.173 4.057 4.640 -0.684 0.000 0.195 298 D C 2.199 178.437 176.300 -0.104 0.000 0.997 298 D CA 1.705 55.713 54.000 0.014 0.000 0.840 298 D CB 0.148 40.984 40.800 0.059 0.000 0.947 298 D HN 0.279 nan 8.370 nan 0.000 0.452 299 A N 0.168 122.908 122.820 -0.133 0.000 1.883 299 A HA -0.128 3.781 4.320 -0.684 0.000 0.217 299 A C 2.519 179.901 177.584 -0.338 0.000 1.186 299 A CA 1.303 53.259 52.037 -0.136 0.000 0.624 299 A CB -0.885 18.119 19.000 0.008 0.000 0.822 299 A HN 0.371 nan 8.150 nan 0.000 0.444 300 L N -0.862 119.988 121.223 -0.621 0.000 2.046 300 L HA -0.223 3.706 4.340 -0.684 0.000 0.208 300 L C 3.132 179.701 176.870 -0.501 0.000 1.077 300 L CA 1.131 55.514 54.840 -0.762 0.000 0.747 300 L CB -0.689 40.798 42.059 -0.953 0.000 0.896 300 L HN 0.466 nan 8.230 nan 0.000 0.432 301 A N -0.327 122.268 122.820 -0.375 0.000 1.908 301 A HA -0.217 3.693 4.320 -0.684 0.000 0.218 301 A C 2.356 179.811 177.584 -0.214 0.000 1.181 301 A CA 2.425 54.296 52.037 -0.277 0.000 0.627 301 A CB -0.927 17.975 19.000 -0.163 0.000 0.818 301 A HN 0.392 nan 8.150 nan 0.000 0.445 302 T N -0.427 114.025 114.554 -0.170 0.000 2.746 302 T HA -0.111 3.829 4.350 -0.684 0.000 0.267 302 T C 1.865 176.496 174.700 -0.115 0.000 1.039 302 T CA 1.472 63.508 62.100 -0.107 0.000 1.142 302 T CB -0.402 68.427 68.868 -0.065 0.000 0.866 302 T HN 0.158 nan 8.240 nan 0.000 0.444 303 V N 1.114 120.921 119.914 -0.177 0.000 2.287 303 V HA -0.160 3.550 4.120 -0.684 0.000 0.248 303 V C 2.616 178.622 176.094 -0.147 0.000 1.053 303 V CA 1.446 63.647 62.300 -0.164 0.000 1.027 303 V CB -0.607 31.024 31.823 -0.320 0.000 0.646 303 V HN 0.318 nan 8.190 nan 0.000 0.447 304 V N -0.416 119.372 119.914 -0.210 0.000 2.270 304 V HA -0.224 3.486 4.120 -0.684 0.000 0.245 304 V C 2.289 178.329 176.094 -0.089 0.000 1.043 304 V CA 1.912 64.105 62.300 -0.177 0.000 1.014 304 V CB -0.503 31.141 31.823 -0.297 0.000 0.645 304 V HN 0.427 nan 8.190 nan 0.000 0.447 305 L N -0.478 120.693 121.223 -0.087 0.000 2.042 305 L HA -0.246 3.684 4.340 -0.684 0.000 0.210 305 L C 2.627 179.499 176.870 0.003 0.000 1.076 305 L CA 1.832 56.668 54.840 -0.007 0.000 0.749 305 L CB -0.690 41.366 42.059 -0.005 0.000 0.893 305 L HN 0.296 nan 8.230 nan 0.000 0.432 306 K N 0.201 120.592 120.400 -0.015 0.000 2.032 306 K HA -0.262 3.648 4.320 -0.684 0.000 0.209 306 K C 2.154 178.760 176.600 0.011 0.000 1.048 306 K CA 1.629 57.916 56.287 -0.000 0.000 0.927 306 K CB -0.140 32.358 32.500 -0.004 0.000 0.712 306 K HN -0.008 nan 8.250 nan 0.000 0.441 307 K N 1.490 121.895 120.400 0.008 0.000 2.089 307 K HA -0.159 3.751 4.320 -0.684 0.000 0.210 307 K C 1.614 178.234 176.600 0.034 0.000 1.048 307 K CA 1.517 57.817 56.287 0.023 0.000 0.926 307 K CB -0.263 32.249 32.500 0.021 0.000 0.714 307 K HN 0.120 nan 8.250 nan 0.000 0.448 308 L N -0.934 120.316 121.223 0.044 0.000 2.599 308 L HA 0.188 4.118 4.340 -0.684 0.000 0.230 308 L C 0.809 177.703 176.870 0.041 0.000 1.141 308 L CA 0.269 55.143 54.840 0.057 0.000 0.877 308 L CB -0.216 41.905 42.059 0.103 0.000 1.009 308 L HN 0.552 nan 8.230 nan 0.000 0.447 309 G N 1.579 110.397 108.800 0.031 0.000 2.370 309 G HA2 -0.203 3.347 3.960 -0.684 0.000 0.268 309 G HA3 -0.203 3.347 3.960 -0.684 0.000 0.268 309 G C 0.018 174.932 174.900 0.024 0.000 1.122 309 G CA 0.157 45.271 45.100 0.024 0.000 0.963 309 G HN 0.502 nan 8.290 nan 0.000 0.500 310 R N 0.000 120.515 120.500 0.025 0.000 2.786 310 R HA 0.000 3.930 4.340 -0.684 0.000 0.208 310 R CA 0.000 56.114 56.100 0.024 0.000 0.921 310 R CB 0.000 30.321 30.300 0.034 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535