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 1tv9_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPQETLNGG ITDMLTELAN FEKNVSQAIH KYNAYRKAAS VIAKYPHKIK DATA SEQUENCE SGAEAKKLPG VGTKIAEKID EFLATGKLRK LEKIRQDDTS SSINFLTRVS DATA SEQUENCE GIGPSAARKF VDEGIKTLED LRKNEDKLNH HQRIGLKYFG DFEKRIPREE DATA SEQUENCE MLQMQDIVLN EVKKVDSEYI ATVCGSFRRG AESSGDMDVL LTHPSFTSES DATA SEQUENCE TKQPKLLHQV VEQLQKVHFI TDTLSKGETK FMGVCQLPSK NDEKEYPHRR DATA SEQUENCE IDIRLIPKDQ YYCGVLYFTG SDIFNKNMRA HALEKGFTIN EYTIRPLGVT DATA SEQUENCE GVAGEPLPVD SEKDIFDYIQ WKYREPKDRS E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.589 176.600 -0.018 0.000 0.988 5 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 5 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 6 A N 2.385 125.198 122.820 -0.012 0.000 2.407 6 A HA 0.605 4.762 4.320 -0.271 0.000 0.248 6 A C -2.126 175.447 177.584 -0.018 0.000 1.082 6 A CA -0.542 51.489 52.037 -0.010 0.000 0.785 6 A CB -0.383 18.617 19.000 0.000 0.000 1.020 6 A HN 0.387 nan 8.150 nan 0.000 0.489 7 P HA 0.138 nan 4.420 nan 0.000 0.272 7 P C -0.392 176.897 177.300 -0.017 0.000 1.240 7 P CA -0.406 62.671 63.100 -0.038 0.000 0.791 7 P CB 0.349 32.013 31.700 -0.060 0.000 0.978 8 Q N 1.161 120.951 119.800 -0.017 0.000 2.315 8 Q HA -0.107 4.071 4.340 -0.271 0.000 0.289 8 Q C 1.150 177.155 176.000 0.009 0.000 1.044 8 Q CA 0.642 56.444 55.803 -0.002 0.000 0.920 8 Q CB 0.392 29.129 28.738 -0.001 0.000 1.214 8 Q HN 0.562 nan 8.270 nan 0.000 0.392 9 E N 1.956 122.165 120.200 0.015 0.000 2.265 9 E HA -0.146 4.041 4.350 -0.271 0.000 0.196 9 E C 0.694 177.314 176.600 0.033 0.000 0.996 9 E CA 1.070 57.484 56.400 0.024 0.000 0.832 9 E CB 0.435 30.149 29.700 0.023 0.000 0.756 9 E HN 0.616 nan 8.360 nan 0.000 0.491 10 T N 1.396 115.969 114.554 0.030 0.000 2.849 10 T HA -0.151 4.037 4.350 -0.271 0.000 0.270 10 T C 1.829 176.558 174.700 0.049 0.000 1.066 10 T CA 0.756 62.879 62.100 0.038 0.000 1.130 10 T CB -0.079 68.806 68.868 0.028 0.000 0.864 10 T HN 0.178 nan 8.240 nan 0.000 0.481 11 L N 0.925 122.173 121.223 0.042 0.000 1.943 11 L HA -0.087 4.090 4.340 -0.271 0.000 0.215 11 L C 1.739 178.660 176.870 0.085 0.000 1.074 11 L CA 1.280 56.152 54.840 0.053 0.000 0.759 11 L CB -0.285 41.793 42.059 0.033 0.000 0.888 11 L HN 0.276 nan 8.230 nan 0.000 0.433 12 N N -0.855 117.896 118.700 0.083 0.000 2.299 12 N HA 0.093 4.670 4.740 -0.271 0.000 0.246 12 N C 1.347 176.890 175.510 0.055 0.000 1.254 12 N CA 0.626 53.732 53.050 0.093 0.000 0.879 12 N CB 0.994 39.547 38.487 0.110 0.000 1.214 12 N HN 0.229 nan 8.380 nan 0.000 0.510 13 G N 1.022 109.854 108.800 0.054 0.000 2.469 13 G HA2 -0.264 3.533 3.960 -0.271 0.000 0.220 13 G HA3 -0.264 3.533 3.960 -0.271 0.000 0.220 13 G C 1.507 176.413 174.900 0.010 0.000 1.136 13 G CA 1.304 46.423 45.100 0.032 0.000 0.759 13 G HN 0.370 nan 8.290 nan 0.000 0.562 14 G N 0.886 109.729 108.800 0.073 0.000 2.440 14 G HA2 -0.176 3.621 3.960 -0.271 0.000 0.218 14 G HA3 -0.176 3.621 3.960 -0.271 0.000 0.218 14 G C 1.773 176.394 174.900 -0.465 0.000 1.154 14 G CA 0.891 46.034 45.100 0.072 0.000 0.767 14 G HN 0.467 nan 8.290 nan 0.000 0.552 15 I N 1.318 121.654 120.570 -0.390 0.000 2.233 15 I HA -0.149 3.858 4.170 -0.271 0.000 0.243 15 I C 3.268 179.221 176.117 -0.274 0.000 1.093 15 I CA 1.714 62.725 61.300 -0.481 0.000 1.380 15 I CB -0.594 37.291 38.000 -0.191 0.000 1.067 15 I HN 0.336 nan 8.210 nan 0.000 0.413 16 T N -1.834 112.638 114.554 -0.136 0.000 2.788 16 T HA -0.195 3.992 4.350 -0.271 0.000 0.268 16 T C 1.549 176.196 174.700 -0.089 0.000 1.044 16 T CA 1.566 63.619 62.100 -0.079 0.000 1.139 16 T CB -0.448 68.403 68.868 -0.029 0.000 0.867 16 T HN 0.192 nan 8.240 nan 0.000 0.454 17 D N 0.903 121.243 120.400 -0.099 0.000 2.117 17 D HA -0.039 4.438 4.640 -0.271 0.000 0.198 17 D C 2.030 178.261 176.300 -0.115 0.000 0.982 17 D CA 1.215 55.171 54.000 -0.074 0.000 0.828 17 D CB -0.461 40.314 40.800 -0.042 0.000 0.967 17 D HN 0.486 nan 8.370 nan 0.000 0.464 18 M N 0.206 119.678 119.600 -0.213 0.000 2.086 18 M HA -0.158 4.159 4.480 -0.271 0.000 0.261 18 M C 1.887 178.064 176.300 -0.206 0.000 1.067 18 M CA 1.346 56.507 55.300 -0.233 0.000 1.116 18 M CB -0.038 32.316 32.600 -0.410 0.000 1.348 18 M HN -0.036 nan 8.290 nan 0.000 0.407 19 L N -0.505 120.612 121.223 -0.176 0.000 2.056 19 L HA -0.174 4.003 4.340 -0.271 0.000 0.207 19 L C 2.382 179.169 176.870 -0.139 0.000 1.078 19 L CA 1.610 56.371 54.840 -0.132 0.000 0.749 19 L CB -1.196 40.864 42.059 0.003 0.000 0.901 19 L HN 0.352 nan 8.230 nan 0.000 0.433 20 T N -0.943 113.563 114.554 -0.079 0.000 2.788 20 T HA -0.229 3.959 4.350 -0.271 0.000 0.268 20 T C 1.801 176.486 174.700 -0.025 0.000 1.044 20 T CA 1.414 63.494 62.100 -0.033 0.000 1.139 20 T CB -0.080 68.783 68.868 -0.008 0.000 0.867 20 T HN 0.344 nan 8.240 nan 0.000 0.454 21 E N 0.459 120.625 120.200 -0.056 0.000 2.077 21 E HA -0.068 4.119 4.350 -0.271 0.000 0.193 21 E C 2.149 178.717 176.600 -0.055 0.000 0.989 21 E CA 0.737 57.121 56.400 -0.027 0.000 0.800 21 E CB -0.157 29.518 29.700 -0.041 0.000 0.746 21 E HN 0.417 nan 8.360 nan 0.000 0.452 22 L N 0.317 121.402 121.223 -0.230 0.000 2.042 22 L HA -0.207 3.970 4.340 -0.271 0.000 0.210 22 L C 2.643 179.374 176.870 -0.233 0.000 1.076 22 L CA 1.080 55.679 54.840 -0.401 0.000 0.749 22 L CB -0.530 40.927 42.059 -1.004 0.000 0.893 22 L HN 0.216 nan 8.230 nan 0.000 0.432 23 A N 0.398 123.109 122.820 -0.181 0.000 1.883 23 A HA -0.249 3.909 4.320 -0.271 0.000 0.217 23 A C 2.062 179.864 177.584 0.363 0.000 1.186 23 A CA 2.146 54.288 52.037 0.175 0.000 0.624 23 A CB -0.659 18.398 19.000 0.094 0.000 0.822 23 A HN 0.451 nan 8.150 nan 0.000 0.444 24 N N -0.979 117.876 118.700 0.258 0.000 2.104 24 N HA -0.156 4.421 4.740 -0.271 0.000 0.190 24 N C 1.441 177.053 175.510 0.171 0.000 1.024 24 N CA 1.661 54.844 53.050 0.221 0.000 0.853 24 N CB -0.648 37.936 38.487 0.162 0.000 1.008 24 N HN 0.599 nan 8.380 nan 0.000 0.424 25 F N 2.310 122.285 119.950 0.042 0.000 2.186 25 F HA -0.063 4.301 4.527 -0.272 0.000 0.299 25 F C 2.051 177.883 175.800 0.053 0.000 1.090 25 F CA 1.137 59.156 58.000 0.031 0.000 1.307 25 F CB 0.080 39.081 39.000 0.002 0.000 1.019 25 F HN -0.099 nan 8.300 nan 0.000 0.489 26 E N 0.836 121.137 120.200 0.170 0.000 2.072 26 E HA -0.221 3.966 4.350 -0.271 0.000 0.191 26 E C 2.129 178.712 176.600 -0.027 0.000 0.985 26 E CA 1.229 57.683 56.400 0.090 0.000 0.801 26 E CB -0.442 29.453 29.700 0.325 0.000 0.750 26 E HN 0.508 nan 8.360 nan 0.000 0.452 27 K N 0.781 121.186 120.400 0.008 0.000 2.001 27 K HA -0.102 4.055 4.320 -0.271 0.000 0.208 27 K C 1.693 178.176 176.600 -0.194 0.000 1.048 27 K CA 1.466 57.647 56.287 -0.175 0.000 0.932 27 K CB 0.106 32.313 32.500 -0.488 0.000 0.715 27 K HN -0.039 nan 8.250 nan 0.000 0.437 28 N N -0.169 118.429 118.700 -0.170 0.000 2.333 28 N HA -0.060 4.517 4.740 -0.271 0.000 0.178 28 N C 1.689 177.087 175.510 -0.187 0.000 1.018 28 N CA 1.049 54.008 53.050 -0.151 0.000 0.882 28 N CB 0.282 38.719 38.487 -0.083 0.000 0.984 28 N HN 0.072 nan 8.380 nan 0.000 0.434 29 V N -0.032 119.680 119.914 -0.336 0.000 2.627 29 V HA 0.085 4.043 4.120 -0.271 0.000 0.239 29 V C 1.950 177.806 176.094 -0.396 0.000 1.077 29 V CA 0.843 62.896 62.300 -0.411 0.000 1.103 29 V CB -0.363 31.049 31.823 -0.685 0.000 0.802 29 V HN 0.114 nan 8.190 nan 0.000 0.482 30 S N -0.763 114.625 115.700 -0.521 0.000 2.453 30 S HA -0.084 4.223 4.470 -0.271 0.000 0.231 30 S C 0.650 175.167 174.600 -0.139 0.000 1.005 30 S CA 0.327 58.370 58.200 -0.262 0.000 0.949 30 S CB -0.252 62.847 63.200 -0.169 0.000 0.774 30 S HN 0.690 nan 8.310 nan 0.000 0.510 31 Q N -0.703 119.006 119.800 -0.150 0.000 2.459 31 Q HA -0.197 3.981 4.340 -0.271 0.000 0.322 31 Q C -0.376 175.583 176.000 -0.068 0.000 1.427 31 Q CA 0.456 56.194 55.803 -0.108 0.000 0.861 31 Q CB -1.852 26.831 28.738 -0.092 0.000 1.137 31 Q HN 0.502 nan 8.270 nan 0.000 0.394 32 A N 0.577 123.371 122.820 -0.043 0.000 3.030 32 A HA 0.456 4.613 4.320 -0.271 0.000 0.335 32 A C 0.497 178.093 177.584 0.019 0.000 1.089 32 A CA -0.438 51.605 52.037 0.009 0.000 0.807 32 A CB 0.328 19.369 19.000 0.069 0.000 1.099 32 A HN 0.394 nan 8.150 nan 0.000 0.474 33 I N 0.752 121.265 120.570 -0.096 0.000 2.423 33 I HA -0.202 3.805 4.170 -0.271 0.000 0.254 33 I C 1.858 177.968 176.117 -0.013 0.000 1.151 33 I CA 1.813 63.054 61.300 -0.098 0.000 1.421 33 I CB -0.144 37.702 38.000 -0.258 0.000 1.079 33 I HN 0.696 nan 8.210 nan 0.000 0.431 34 H N 0.269 119.410 119.070 0.118 0.000 2.470 34 H HA 0.035 4.427 4.556 -0.272 0.000 0.289 34 H C 2.029 177.402 175.328 0.075 0.000 1.033 34 H CA 0.876 56.976 56.048 0.087 0.000 1.331 34 H CB -0.070 29.718 29.762 0.044 0.000 1.414 34 H HN 0.401 nan 8.280 nan 0.000 0.545 35 K N 0.318 120.833 120.400 0.191 0.000 2.167 35 K HA -0.101 4.056 4.320 -0.271 0.000 0.203 35 K C 2.024 178.767 176.600 0.238 0.000 1.052 35 K CA 0.510 56.878 56.287 0.136 0.000 0.956 35 K CB -0.050 32.553 32.500 0.173 0.000 0.735 35 K HN 0.213 nan 8.250 nan 0.000 0.451 36 Y N 2.575 122.969 120.300 0.157 0.000 2.128 36 Y HA -0.232 4.155 4.550 -0.272 0.000 0.284 36 Y C 1.721 177.710 175.900 0.148 0.000 1.154 36 Y CA 1.570 59.775 58.100 0.174 0.000 1.149 36 Y CB -0.317 38.189 38.460 0.077 0.000 0.976 36 Y HN 0.030 nan 8.280 nan 0.000 0.505 37 N N 0.693 119.375 118.700 -0.029 0.000 2.244 37 N HA -0.127 4.450 4.740 -0.271 0.000 0.183 37 N C 1.998 177.448 175.510 -0.099 0.000 1.016 37 N CA 1.272 54.227 53.050 -0.158 0.000 0.866 37 N CB -0.602 37.912 38.487 0.045 0.000 0.980 37 N HN 0.575 nan 8.380 nan 0.000 0.430 38 A N 0.443 123.231 122.820 -0.053 0.000 1.877 38 A HA -0.164 3.993 4.320 -0.271 0.000 0.216 38 A C 1.895 179.397 177.584 -0.137 0.000 1.186 38 A CA 1.135 53.100 52.037 -0.119 0.000 0.620 38 A CB -0.914 17.970 19.000 -0.192 0.000 0.822 38 A HN 0.253 nan 8.150 nan 0.000 0.443 39 Y N -0.135 120.127 120.300 -0.064 0.000 2.181 39 Y HA -0.134 4.253 4.550 -0.272 0.000 0.288 39 Y C 2.679 178.507 175.900 -0.120 0.000 1.146 39 Y CA 1.577 59.634 58.100 -0.071 0.000 1.164 39 Y CB -0.301 38.137 38.460 -0.036 0.000 0.982 39 Y HN 0.220 nan 8.280 nan 0.000 0.515 40 R N 0.117 120.580 120.500 -0.062 0.000 2.096 40 R HA -0.183 3.994 4.340 -0.271 0.000 0.235 40 R C 2.272 178.528 176.300 -0.073 0.000 1.127 40 R CA 1.517 57.536 56.100 -0.135 0.000 0.968 40 R CB -0.283 29.826 30.300 -0.318 0.000 0.861 40 R HN 0.295 nan 8.270 nan 0.000 0.440 41 K N 0.701 121.059 120.400 -0.070 0.000 2.057 41 K HA -0.118 4.039 4.320 -0.271 0.000 0.207 41 K C 2.043 178.624 176.600 -0.032 0.000 1.049 41 K CA 1.448 57.707 56.287 -0.046 0.000 0.931 41 K CB -0.082 32.390 32.500 -0.047 0.000 0.714 41 K HN 0.131 nan 8.250 nan 0.000 0.440 42 A N 0.979 123.783 122.820 -0.027 0.000 1.898 42 A HA -0.064 4.093 4.320 -0.271 0.000 0.216 42 A C 2.326 179.907 177.584 -0.005 0.000 1.181 42 A CA 1.734 53.761 52.037 -0.018 0.000 0.620 42 A CB -0.799 18.198 19.000 -0.004 0.000 0.819 42 A HN 0.485 nan 8.150 nan 0.000 0.442 43 A N -0.386 122.438 122.820 0.007 0.000 1.883 43 A HA -0.101 4.056 4.320 -0.271 0.000 0.217 43 A C 2.456 180.039 177.584 -0.002 0.000 1.186 43 A CA 2.185 54.221 52.037 -0.001 0.000 0.624 43 A CB -0.922 18.074 19.000 -0.006 0.000 0.822 43 A HN 0.458 nan 8.150 nan 0.000 0.444 44 S N -0.950 114.747 115.700 -0.005 0.000 2.368 44 S HA -0.133 4.175 4.470 -0.271 0.000 0.225 44 S C 1.901 176.510 174.600 0.015 0.000 1.030 44 S CA 1.281 59.483 58.200 0.003 0.000 0.999 44 S CB -0.535 62.663 63.200 -0.002 0.000 0.844 44 S HN 0.397 nan 8.310 nan 0.000 0.459 45 V N 1.755 121.673 119.914 0.006 0.000 2.515 45 V HA -0.055 3.902 4.120 -0.271 0.000 0.250 45 V C 1.774 177.886 176.094 0.031 0.000 1.058 45 V CA 1.323 63.632 62.300 0.014 0.000 1.064 45 V CB -0.372 31.444 31.823 -0.012 0.000 0.675 45 V HN 0.462 nan 8.190 nan 0.000 0.461 46 I N 0.256 120.834 120.570 0.013 0.000 2.353 46 I HA -0.138 3.870 4.170 -0.271 0.000 0.248 46 I C 2.624 178.798 176.117 0.095 0.000 1.119 46 I CA 1.298 62.621 61.300 0.038 0.000 1.417 46 I CB -0.546 37.456 38.000 0.004 0.000 1.078 46 I HN 0.351 nan 8.210 nan 0.000 0.421 47 A N 1.620 124.474 122.820 0.057 0.000 2.019 47 A HA -0.226 3.931 4.320 -0.271 0.000 0.219 47 A C 2.236 179.857 177.584 0.062 0.000 1.164 47 A CA 1.893 53.961 52.037 0.052 0.000 0.644 47 A CB -0.500 18.517 19.000 0.029 0.000 0.805 47 A HN 0.580 nan 8.150 nan 0.000 0.449 48 K N -2.529 117.917 120.400 0.076 0.000 2.379 48 K HA 0.030 4.188 4.320 -0.271 0.000 0.194 48 K C 0.217 176.878 176.600 0.102 0.000 1.031 48 K CA -0.238 56.090 56.287 0.068 0.000 1.037 48 K CB -0.221 32.314 32.500 0.059 0.000 0.824 48 K HN 0.254 nan 8.250 nan 0.000 0.516 49 Y N 4.865 125.162 120.300 -0.007 0.000 2.677 49 Y HA 0.052 4.438 4.550 -0.272 0.000 0.335 49 Y C -2.035 173.829 175.900 -0.060 0.000 1.162 49 Y CA -2.598 55.501 58.100 -0.002 0.000 1.483 49 Y CB 0.858 39.341 38.460 0.039 0.000 1.209 49 Y HN 0.073 nan 8.280 nan 0.000 0.528 50 P HA 0.099 nan 4.420 nan 0.000 0.228 50 P C -1.169 175.541 177.300 -0.984 0.000 1.764 50 P CA 0.656 63.401 63.100 -0.592 0.000 0.929 50 P CB -0.012 31.373 31.700 -0.526 0.000 1.675 51 H N -0.962 117.828 119.070 -0.467 0.000 3.046 51 H HA 0.272 4.665 4.556 -0.271 0.000 0.361 51 H C -0.517 174.752 175.328 -0.097 0.000 1.235 51 H CA -0.834 55.017 56.048 -0.328 0.000 1.146 51 H CB 1.984 31.458 29.762 -0.480 0.000 1.859 51 H HN -0.038 nan 8.280 nan 0.000 0.548 52 K N 2.558 123.031 120.400 0.123 0.000 2.310 52 K HA 0.252 4.409 4.320 -0.271 0.000 0.290 52 K C -0.069 176.650 176.600 0.199 0.000 1.077 52 K CA -0.357 56.015 56.287 0.141 0.000 0.922 52 K CB 0.058 32.617 32.500 0.097 0.000 1.057 52 K HN 0.398 nan 8.250 nan 0.000 0.479 53 I N 5.388 126.111 120.570 0.254 0.000 2.668 53 I HA -0.105 3.902 4.170 -0.271 0.000 0.285 53 I C 1.037 177.247 176.117 0.154 0.000 1.168 53 I CA 0.615 62.059 61.300 0.241 0.000 1.424 53 I CB 0.624 38.738 38.000 0.190 0.000 1.377 53 I HN 0.681 nan 8.210 nan 0.000 0.560 54 K N 3.818 124.293 120.400 0.125 0.000 2.353 54 K HA 0.133 4.291 4.320 -0.271 0.000 0.195 54 K C 0.031 176.674 176.600 0.070 0.000 1.031 54 K CA 0.115 56.453 56.287 0.086 0.000 1.079 54 K CB 0.406 32.946 32.500 0.066 0.000 0.857 54 K HN 0.799 nan 8.250 nan 0.000 0.535 55 S N -2.706 113.036 115.700 0.070 0.000 2.587 55 S HA 0.313 4.620 4.470 -0.271 0.000 0.269 55 S C 0.809 175.436 174.600 0.044 0.000 1.154 55 S CA -0.602 57.630 58.200 0.053 0.000 0.824 55 S CB 1.027 64.249 63.200 0.038 0.000 1.118 55 S HN 0.034 nan 8.310 nan 0.000 0.462 56 G N 0.665 109.489 108.800 0.039 0.000 2.408 56 G HA2 0.140 3.937 3.960 -0.271 0.000 0.217 56 G HA3 0.140 3.937 3.960 -0.271 0.000 0.217 56 G C 1.476 176.379 174.900 0.006 0.000 1.150 56 G CA 0.941 46.056 45.100 0.025 0.000 0.776 56 G HN 1.364 nan 8.290 nan 0.000 0.542 57 A N 0.804 123.630 122.820 0.009 0.000 1.940 57 A HA -0.074 4.083 4.320 -0.271 0.000 0.219 57 A C 2.134 179.713 177.584 -0.009 0.000 1.176 57 A CA 2.053 54.090 52.037 0.001 0.000 0.631 57 A CB -0.413 18.591 19.000 0.007 0.000 0.814 57 A HN 0.514 nan 8.150 nan 0.000 0.446 58 E N -0.185 120.014 120.200 -0.001 0.000 2.072 58 E HA -0.074 4.113 4.350 -0.271 0.000 0.191 58 E C 2.073 178.625 176.600 -0.081 0.000 0.985 58 E CA 0.963 57.359 56.400 -0.007 0.000 0.801 58 E CB -0.255 29.471 29.700 0.043 0.000 0.750 58 E HN 0.527 nan 8.360 nan 0.000 0.452 59 A N 1.216 123.985 122.820 -0.084 0.000 1.930 59 A HA -0.162 3.995 4.320 -0.271 0.000 0.217 59 A C 2.088 179.600 177.584 -0.119 0.000 1.175 59 A CA 1.661 53.611 52.037 -0.145 0.000 0.627 59 A CB -0.424 18.527 19.000 -0.081 0.000 0.815 59 A HN 0.159 nan 8.150 nan 0.000 0.443 60 K N 0.635 120.994 120.400 -0.067 0.000 2.160 60 K HA -0.167 3.991 4.320 -0.271 0.000 0.206 60 K C 1.705 178.270 176.600 -0.058 0.000 1.047 60 K CA 1.962 58.218 56.287 -0.051 0.000 0.930 60 K CB -0.296 32.186 32.500 -0.029 0.000 0.720 60 K HN 0.512 nan 8.250 nan 0.000 0.450 61 K N -0.047 120.313 120.400 -0.066 0.000 2.280 61 K HA -0.039 4.118 4.320 -0.271 0.000 0.202 61 K C 0.116 176.677 176.600 -0.066 0.000 1.047 61 K CA 0.488 56.742 56.287 -0.054 0.000 0.942 61 K CB -0.185 32.291 32.500 -0.040 0.000 0.739 61 K HN 0.156 nan 8.250 nan 0.000 0.457 62 L N 2.852 124.009 121.223 -0.110 0.000 2.395 62 L HA 0.197 4.374 4.340 -0.271 0.000 0.269 62 L C -2.086 174.745 176.870 -0.064 0.000 1.133 62 L CA -2.296 52.482 54.840 -0.103 0.000 0.812 62 L CB 0.175 42.129 42.059 -0.175 0.000 1.125 62 L HN -0.103 nan 8.230 nan 0.000 0.452 63 P HA 0.109 nan 4.420 nan 0.000 0.276 63 P C 0.611 177.888 177.300 -0.039 0.000 1.253 63 P CA 0.423 63.504 63.100 -0.032 0.000 0.766 63 P CB 1.300 32.990 31.700 -0.017 0.000 0.845 64 G N 2.083 110.856 108.800 -0.045 0.000 2.253 64 G HA2 -0.164 3.634 3.960 -0.271 0.000 0.209 64 G HA3 -0.164 3.634 3.960 -0.271 0.000 0.209 64 G C -0.282 174.580 174.900 -0.064 0.000 0.997 64 G CA -0.292 44.776 45.100 -0.053 0.000 0.640 64 G HN 0.507 nan 8.290 nan 0.000 0.496 65 V N 1.807 121.685 119.914 -0.061 0.000 2.350 65 V HA 0.751 4.708 4.120 -0.271 0.000 0.276 65 V C 0.988 177.050 176.094 -0.054 0.000 1.028 65 V CA 0.306 62.569 62.300 -0.060 0.000 0.860 65 V CB 0.994 32.777 31.823 -0.067 0.000 0.990 65 V HN 0.713 nan 8.190 nan 0.000 0.453 66 G N 2.783 111.550 108.800 -0.055 0.000 2.971 66 G HA2 0.399 4.197 3.960 -0.271 0.000 0.235 66 G HA3 0.399 4.197 3.960 -0.271 0.000 0.235 66 G C 0.884 175.766 174.900 -0.030 0.000 1.351 66 G CA 0.272 45.346 45.100 -0.044 0.000 1.039 66 G HN 0.496 nan 8.290 nan 0.000 0.563 67 T N 0.686 115.226 114.554 -0.023 0.000 2.684 67 T HA -0.106 4.082 4.350 -0.271 0.000 0.267 67 T C 2.356 177.055 174.700 -0.001 0.000 1.036 67 T CA 1.411 63.505 62.100 -0.010 0.000 1.148 67 T CB -0.129 68.735 68.868 -0.007 0.000 0.863 67 T HN 0.308 nan 8.240 nan 0.000 0.436 68 K N 0.789 121.186 120.400 -0.005 0.000 2.057 68 K HA 0.088 4.245 4.320 -0.271 0.000 0.206 68 K C 2.275 178.896 176.600 0.035 0.000 1.050 68 K CA 0.976 57.272 56.287 0.015 0.000 0.935 68 K CB -0.458 32.046 32.500 0.007 0.000 0.715 68 K HN 0.397 nan 8.250 nan 0.000 0.439 69 I N 1.075 121.655 120.570 0.018 0.000 2.353 69 I HA -0.182 3.825 4.170 -0.271 0.000 0.248 69 I C 2.491 178.629 176.117 0.035 0.000 1.119 69 I CA 0.666 61.996 61.300 0.049 0.000 1.417 69 I CB -0.356 37.658 38.000 0.023 0.000 1.078 69 I HN 0.044 nan 8.210 nan 0.000 0.421 70 A N 0.574 123.403 122.820 0.014 0.000 1.902 70 A HA -0.233 3.924 4.320 -0.271 0.000 0.217 70 A C 2.201 179.804 177.584 0.032 0.000 1.181 70 A CA 1.669 53.715 52.037 0.015 0.000 0.623 70 A CB -0.531 18.470 19.000 0.002 0.000 0.818 70 A HN 0.412 nan 8.150 nan 0.000 0.443 71 E N -0.367 119.853 120.200 0.033 0.000 2.106 71 E HA -0.172 4.015 4.350 -0.271 0.000 0.192 71 E C 2.045 178.680 176.600 0.057 0.000 0.984 71 E CA 1.254 57.678 56.400 0.040 0.000 0.806 71 E CB -0.091 29.630 29.700 0.035 0.000 0.750 71 E HN 0.592 nan 8.360 nan 0.000 0.458 72 K N 0.368 120.808 120.400 0.066 0.000 2.097 72 K HA -0.081 4.076 4.320 -0.271 0.000 0.205 72 K C 2.121 178.785 176.600 0.107 0.000 1.050 72 K CA 0.841 57.177 56.287 0.082 0.000 0.938 72 K CB -0.028 32.523 32.500 0.084 0.000 0.718 72 K HN 0.122 nan 8.250 nan 0.000 0.442 73 I N 1.540 122.164 120.570 0.089 0.000 2.179 73 I HA -0.297 3.710 4.170 -0.271 0.000 0.242 73 I C 1.721 177.929 176.117 0.151 0.000 1.088 73 I CA 1.227 62.599 61.300 0.120 0.000 1.357 73 I CB -0.302 37.740 38.000 0.071 0.000 1.051 73 I HN 0.164 nan 8.210 nan 0.000 0.409 74 D N 0.524 120.982 120.400 0.097 0.000 2.117 74 D HA -0.236 4.242 4.640 -0.271 0.000 0.197 74 D C 2.009 178.358 176.300 0.082 0.000 0.987 74 D CA 1.263 55.310 54.000 0.079 0.000 0.829 74 D CB -0.249 40.582 40.800 0.051 0.000 0.961 74 D HN 0.416 nan 8.370 nan 0.000 0.460 75 E N -0.492 119.762 120.200 0.091 0.000 2.077 75 E HA -0.190 3.998 4.350 -0.271 0.000 0.193 75 E C 2.032 178.695 176.600 0.104 0.000 0.989 75 E CA 0.573 57.021 56.400 0.079 0.000 0.800 75 E CB -0.175 29.571 29.700 0.078 0.000 0.746 75 E HN 0.199 nan 8.360 nan 0.000 0.452 76 F N 1.078 121.033 119.950 0.009 0.000 2.134 76 F HA -0.122 4.243 4.527 -0.270 0.000 0.299 76 F C 1.880 177.688 175.800 0.012 0.000 1.097 76 F CA 1.228 59.233 58.000 0.009 0.000 1.264 76 F CB -0.070 38.937 39.000 0.011 0.000 1.001 76 F HN -0.006 nan 8.300 nan 0.000 0.479 77 L N -0.350 120.922 121.223 0.082 0.000 2.141 77 L HA -0.125 4.052 4.340 -0.271 0.000 0.209 77 L C 2.632 179.450 176.870 -0.086 0.000 1.094 77 L CA 1.027 55.853 54.840 -0.022 0.000 0.763 77 L CB -0.998 41.107 42.059 0.075 0.000 0.908 77 L HN 0.232 nan 8.230 nan 0.000 0.437 78 A N -0.514 122.275 122.820 -0.051 0.000 2.021 78 A HA -0.085 4.072 4.320 -0.271 0.000 0.216 78 A C 2.216 179.752 177.584 -0.081 0.000 1.163 78 A CA 1.645 53.652 52.037 -0.050 0.000 0.676 78 A CB -0.371 18.619 19.000 -0.016 0.000 0.818 78 A HN 0.460 nan 8.150 nan 0.000 0.453 79 T N -6.514 107.971 114.554 -0.114 0.000 2.958 79 T HA 0.429 4.616 4.350 -0.271 0.000 0.256 79 T C 1.336 175.922 174.700 -0.190 0.000 0.983 79 T CA 1.112 63.143 62.100 -0.114 0.000 0.924 79 T CB 0.408 69.240 68.868 -0.061 0.000 1.136 79 T HN 1.656 nan 8.240 nan 0.000 0.506 80 G N 2.316 110.888 108.800 -0.380 0.000 2.159 80 G HA2 -0.214 3.583 3.960 -0.271 0.000 0.256 80 G HA3 -0.214 3.583 3.960 -0.271 0.000 0.256 80 G C -0.091 174.582 174.900 -0.379 0.000 0.977 80 G CA 0.585 45.342 45.100 -0.572 0.000 0.652 80 G HN 1.016 nan 8.290 nan 0.000 0.531 81 K N -2.078 118.237 120.400 -0.141 0.000 2.580 81 K HA 0.818 4.975 4.320 -0.271 0.000 0.288 81 K C -1.895 174.805 176.600 0.166 0.000 1.041 81 K CA -1.318 55.038 56.287 0.116 0.000 0.855 81 K CB 1.285 33.811 32.500 0.043 0.000 1.543 81 K HN 0.623 nan 8.250 nan 0.000 0.388 82 L N 1.661 122.962 121.223 0.130 0.000 2.404 82 L HA 0.452 4.629 4.340 -0.271 0.000 0.272 82 L C 0.864 177.749 176.870 0.025 0.000 0.980 82 L CA -0.330 54.557 54.840 0.078 0.000 0.836 82 L CB 1.774 43.871 42.059 0.062 0.000 1.238 82 L HN 0.726 nan 8.230 nan 0.000 0.408 83 R N 2.405 122.914 120.500 0.014 0.000 2.103 83 R HA -0.156 4.021 4.340 -0.271 0.000 0.242 83 R C 1.295 177.579 176.300 -0.026 0.000 1.142 83 R CA 1.826 57.924 56.100 -0.003 0.000 0.960 83 R CB -0.069 30.230 30.300 -0.001 0.000 0.858 83 R HN 0.606 nan 8.270 nan 0.000 0.439 84 K N 0.357 120.734 120.400 -0.038 0.000 2.097 84 K HA -0.140 4.017 4.320 -0.271 0.000 0.206 84 K C 2.026 178.542 176.600 -0.140 0.000 1.049 84 K CA 0.952 57.190 56.287 -0.082 0.000 0.933 84 K CB -0.143 32.307 32.500 -0.083 0.000 0.717 84 K HN 0.027 nan 8.250 nan 0.000 0.442 85 L N 1.358 122.510 121.223 -0.120 0.000 2.131 85 L HA -0.088 4.089 4.340 -0.271 0.000 0.206 85 L C 2.050 178.868 176.870 -0.087 0.000 1.087 85 L CA 1.710 56.464 54.840 -0.143 0.000 0.767 85 L CB -0.285 41.711 42.059 -0.104 0.000 0.917 85 L HN 0.032 nan 8.230 nan 0.000 0.441 86 E N -0.267 119.906 120.200 -0.045 0.000 2.085 86 E HA -0.271 3.916 4.350 -0.271 0.000 0.194 86 E C 2.177 178.758 176.600 -0.031 0.000 0.994 86 E CA 1.382 57.768 56.400 -0.023 0.000 0.801 86 E CB -0.042 29.653 29.700 -0.008 0.000 0.743 86 E HN 0.224 nan 8.360 nan 0.000 0.453 87 K N 0.184 120.557 120.400 -0.044 0.000 2.025 87 K HA -0.008 4.149 4.320 -0.271 0.000 0.207 87 K C 1.970 178.545 176.600 -0.043 0.000 1.049 87 K CA 1.244 57.509 56.287 -0.036 0.000 0.933 87 K CB -0.419 32.059 32.500 -0.036 0.000 0.714 87 K HN 0.175 nan 8.250 nan 0.000 0.438 88 I N 0.397 120.907 120.570 -0.100 0.000 2.151 88 I HA -0.356 3.651 4.170 -0.271 0.000 0.243 88 I C 2.344 178.451 176.117 -0.015 0.000 1.080 88 I CA 1.429 62.663 61.300 -0.109 0.000 1.339 88 I CB -0.214 37.573 38.000 -0.356 0.000 1.039 88 I HN 0.183 nan 8.210 nan 0.000 0.409 89 R N 0.552 121.037 120.500 -0.026 0.000 2.105 89 R HA -0.241 3.936 4.340 -0.271 0.000 0.239 89 R C 2.024 178.336 176.300 0.019 0.000 1.135 89 R CA 1.828 57.933 56.100 0.010 0.000 0.967 89 R CB -0.258 30.043 30.300 0.002 0.000 0.861 89 R HN 0.509 nan 8.270 nan 0.000 0.442 90 Q N 0.238 120.043 119.800 0.009 0.000 2.320 90 Q HA 0.078 4.255 4.340 -0.271 0.000 0.201 90 Q C -0.335 175.677 176.000 0.020 0.000 0.910 90 Q CA 0.364 56.174 55.803 0.011 0.000 0.946 90 Q CB 0.221 28.962 28.738 0.004 0.000 1.062 90 Q HN 0.032 nan 8.270 nan 0.000 0.503 91 D N 0.734 121.154 120.400 0.034 0.000 2.325 91 D HA -0.012 4.465 4.640 -0.271 0.000 0.251 91 D C -0.188 176.144 176.300 0.055 0.000 1.196 91 D CA 0.013 54.042 54.000 0.048 0.000 0.866 91 D CB 1.063 41.906 40.800 0.072 0.000 1.101 91 D HN 0.206 nan 8.370 nan 0.000 0.476 92 D N 2.383 122.808 120.400 0.041 0.000 2.123 92 D HA -0.174 4.303 4.640 -0.271 0.000 0.196 92 D C 1.459 177.791 176.300 0.054 0.000 0.992 92 D CA 1.656 55.678 54.000 0.037 0.000 0.833 92 D CB 0.504 41.319 40.800 0.024 0.000 0.954 92 D HN 0.349 nan 8.370 nan 0.000 0.455 93 T N -1.121 113.469 114.554 0.060 0.000 2.701 93 T HA -0.089 4.099 4.350 -0.271 0.000 0.263 93 T C 2.124 176.877 174.700 0.088 0.000 1.040 93 T CA 1.421 63.562 62.100 0.068 0.000 1.147 93 T CB -0.378 68.526 68.868 0.060 0.000 0.865 93 T HN 0.057 nan 8.240 nan 0.000 0.426 94 S N 1.630 117.398 115.700 0.114 0.000 2.368 94 S HA -0.091 4.216 4.470 -0.271 0.000 0.225 94 S C 2.503 177.196 174.600 0.155 0.000 1.030 94 S CA 1.102 59.398 58.200 0.159 0.000 0.999 94 S CB -0.448 62.923 63.200 0.285 0.000 0.844 94 S HN 0.392 nan 8.310 nan 0.000 0.459 95 S N 1.705 117.486 115.700 0.134 0.000 2.368 95 S HA -0.075 4.232 4.470 -0.271 0.000 0.225 95 S C 2.232 176.922 174.600 0.150 0.000 1.030 95 S CA 1.248 59.525 58.200 0.128 0.000 0.999 95 S CB -0.383 62.864 63.200 0.079 0.000 0.844 95 S HN 0.489 nan 8.310 nan 0.000 0.459 96 S N 1.388 117.164 115.700 0.127 0.000 2.368 96 S HA 0.053 4.360 4.470 -0.271 0.000 0.224 96 S C 1.806 176.513 174.600 0.180 0.000 1.029 96 S CA 0.894 59.188 58.200 0.157 0.000 0.988 96 S CB -0.360 62.902 63.200 0.105 0.000 0.838 96 S HN 0.401 nan 8.310 nan 0.000 0.462 97 I N 1.817 122.463 120.570 0.126 0.000 2.179 97 I HA -0.208 3.799 4.170 -0.271 0.000 0.242 97 I C 2.413 178.583 176.117 0.089 0.000 1.088 97 I CA 1.199 62.555 61.300 0.093 0.000 1.357 97 I CB -0.441 37.586 38.000 0.044 0.000 1.051 97 I HN 0.278 nan 8.210 nan 0.000 0.409 98 N N 0.943 119.710 118.700 0.111 0.000 2.120 98 N HA -0.259 4.319 4.740 -0.271 0.000 0.188 98 N C 1.810 177.409 175.510 0.148 0.000 1.024 98 N CA 1.416 54.534 53.050 0.113 0.000 0.852 98 N CB -0.259 38.318 38.487 0.150 0.000 1.003 98 N HN 0.283 nan 8.380 nan 0.000 0.424 99 F N 0.941 120.934 119.950 0.070 0.000 2.113 99 F HA 0.027 4.391 4.527 -0.271 0.000 0.297 99 F C 1.763 177.624 175.800 0.102 0.000 1.103 99 F CA 1.137 59.188 58.000 0.086 0.000 1.248 99 F CB -0.435 38.596 39.000 0.050 0.000 0.999 99 F HN 0.041 nan 8.300 nan 0.000 0.475 100 L N 0.283 121.423 121.223 -0.137 0.000 2.187 100 L HA -0.222 3.955 4.340 -0.271 0.000 0.213 100 L C 2.445 179.233 176.870 -0.137 0.000 1.100 100 L CA 1.771 56.478 54.840 -0.221 0.000 0.765 100 L CB -1.441 40.623 42.059 0.009 0.000 0.904 100 L HN 0.370 nan 8.230 nan 0.000 0.437 101 T N -3.238 111.277 114.554 -0.065 0.000 3.051 101 T HA -0.158 4.029 4.350 -0.271 0.000 0.269 101 T C 1.792 176.467 174.700 -0.041 0.000 1.127 101 T CA 0.585 62.663 62.100 -0.037 0.000 1.107 101 T CB -0.289 68.558 68.868 -0.035 0.000 0.898 101 T HN 0.320 nan 8.240 nan 0.000 0.517 102 R N 0.569 121.024 120.500 -0.075 0.000 2.280 102 R HA 0.155 4.333 4.340 -0.271 0.000 0.207 102 R C 0.176 176.493 176.300 0.028 0.000 1.043 102 R CA 0.088 56.167 56.100 -0.034 0.000 1.006 102 R CB -0.186 30.109 30.300 -0.009 0.000 0.885 102 R HN 0.323 nan 8.270 nan 0.000 0.467 103 V N 1.564 121.538 119.914 0.100 0.000 2.455 103 V HA -0.005 3.952 4.120 -0.271 0.000 0.273 103 V C 0.546 176.710 176.094 0.117 0.000 1.045 103 V CA -0.194 62.209 62.300 0.173 0.000 0.976 103 V CB 1.432 33.321 31.823 0.110 0.000 0.993 103 V HN 0.127 nan 8.190 nan 0.000 0.475 104 S N 4.247 120.060 115.700 0.190 0.000 2.525 104 S HA 0.398 4.706 4.470 -0.271 0.000 0.285 104 S C 1.314 176.023 174.600 0.181 0.000 1.283 104 S CA 0.774 59.115 58.200 0.235 0.000 1.072 104 S CB -0.012 63.434 63.200 0.409 0.000 0.867 104 S HN 1.661 nan 8.310 nan 0.000 0.492 105 G N 4.119 112.826 108.800 -0.154 0.000 2.254 105 G HA2 -0.198 3.599 3.960 -0.271 0.000 0.225 105 G HA3 -0.198 3.599 3.960 -0.271 0.000 0.225 105 G C 0.136 174.939 174.900 -0.161 0.000 1.003 105 G CA 0.043 44.847 45.100 -0.493 0.000 0.622 105 G HN 0.725 nan 8.290 nan 0.000 0.507 106 I N 2.529 123.080 120.570 -0.031 0.000 2.307 106 I HA 0.549 4.556 4.170 -0.271 0.000 0.289 106 I C 1.165 177.271 176.117 -0.017 0.000 1.021 106 I CA -0.055 61.264 61.300 0.032 0.000 1.224 106 I CB 1.095 39.164 38.000 0.116 0.000 1.376 106 I HN 0.212 nan 8.210 nan 0.000 0.470 107 G N 6.346 115.117 108.800 -0.047 0.000 2.671 107 G HA2 0.389 4.186 3.960 -0.271 0.000 0.275 107 G HA3 0.389 4.186 3.960 -0.271 0.000 0.275 107 G C -2.122 172.741 174.900 -0.061 0.000 1.368 107 G CA -1.060 44.000 45.100 -0.068 0.000 1.044 107 G HN 0.304 nan 8.290 nan 0.000 0.543 108 P HA -0.122 nan 4.420 nan 0.000 0.216 108 P C 2.218 179.471 177.300 -0.078 0.000 1.153 108 P CA 1.887 64.937 63.100 -0.083 0.000 0.858 108 P CB 0.196 31.832 31.700 -0.107 0.000 0.789 109 S N -1.028 114.619 115.700 -0.089 0.000 2.348 109 S HA -0.153 4.154 4.470 -0.271 0.000 0.221 109 S C 1.985 176.501 174.600 -0.141 0.000 1.033 109 S CA 1.464 59.602 58.200 -0.102 0.000 1.010 109 S CB -1.045 62.096 63.200 -0.100 0.000 0.891 109 S HN 0.069 nan 8.310 nan 0.000 0.442 110 A N 1.207 123.931 122.820 -0.161 0.000 1.930 110 A HA 0.270 4.427 4.320 -0.271 0.000 0.217 110 A C 2.422 179.883 177.584 -0.204 0.000 1.175 110 A CA 1.721 53.575 52.037 -0.305 0.000 0.627 110 A CB -1.282 17.587 19.000 -0.218 0.000 0.815 110 A HN 0.714 nan 8.150 nan 0.000 0.443 111 A N -0.190 122.637 122.820 0.012 0.000 1.883 111 A HA -0.195 3.962 4.320 -0.271 0.000 0.217 111 A C 2.271 179.903 177.584 0.080 0.000 1.186 111 A CA 1.804 53.920 52.037 0.133 0.000 0.624 111 A CB -0.508 18.532 19.000 0.065 0.000 0.822 111 A HN 0.543 nan 8.150 nan 0.000 0.444 112 R N -0.176 120.319 120.500 -0.009 0.000 2.066 112 R HA -0.139 4.038 4.340 -0.271 0.000 0.232 112 R C 2.146 178.429 176.300 -0.028 0.000 1.131 112 R CA 1.819 57.909 56.100 -0.015 0.000 0.955 112 R CB -0.232 30.041 30.300 -0.044 0.000 0.851 112 R HN 0.540 nan 8.270 nan 0.000 0.432 113 K N -0.365 119.968 120.400 -0.112 0.000 2.009 113 K HA -0.159 3.998 4.320 -0.271 0.000 0.210 113 K C 1.974 178.522 176.600 -0.087 0.000 1.049 113 K CA 1.879 58.070 56.287 -0.160 0.000 0.929 113 K CB -0.303 32.008 32.500 -0.315 0.000 0.714 113 K HN 0.062 nan 8.250 nan 0.000 0.440 114 F N 0.903 120.846 119.950 -0.011 0.000 2.046 114 F HA -0.226 4.137 4.527 -0.272 0.000 0.297 114 F C 2.373 178.174 175.800 0.001 0.000 1.123 114 F CA 0.984 58.980 58.000 -0.006 0.000 1.199 114 F CB -1.084 37.912 39.000 -0.007 0.000 0.972 114 F HN -0.226 nan 8.300 nan 0.000 0.474 115 V N 0.038 120.079 119.914 0.212 0.000 2.392 115 V HA -0.287 3.670 4.120 -0.271 0.000 0.249 115 V C 1.997 178.140 176.094 0.082 0.000 1.059 115 V CA 2.038 64.412 62.300 0.124 0.000 1.051 115 V CB -0.654 31.229 31.823 0.100 0.000 0.658 115 V HN 0.246 nan 8.190 nan 0.000 0.455 116 D N 0.245 120.682 120.400 0.062 0.000 2.182 116 D HA -0.154 4.323 4.640 -0.271 0.000 0.201 116 D C 1.990 178.315 176.300 0.041 0.000 0.986 116 D CA 1.215 55.236 54.000 0.036 0.000 0.847 116 D CB -0.146 40.661 40.800 0.011 0.000 0.942 116 D HN 0.610 nan 8.370 nan 0.000 0.467 117 E N -0.805 119.433 120.200 0.063 0.000 2.465 117 E HA 0.280 4.467 4.350 -0.271 0.000 0.191 117 E C 1.115 177.753 176.600 0.064 0.000 1.053 117 E CA 0.292 56.730 56.400 0.064 0.000 0.869 117 E CB 0.527 30.278 29.700 0.086 0.000 0.977 117 E HN 0.236 nan 8.360 nan 0.000 0.483 118 G N 1.700 110.538 108.800 0.063 0.000 2.157 118 G HA2 -0.276 3.521 3.960 -0.271 0.000 0.248 118 G HA3 -0.276 3.521 3.960 -0.271 0.000 0.248 118 G C 0.206 175.132 174.900 0.042 0.000 0.979 118 G CA -0.290 44.837 45.100 0.045 0.000 0.650 118 G HN 0.268 nan 8.290 nan 0.000 0.529 119 I N 0.717 121.330 120.570 0.071 0.000 2.291 119 I HA 0.347 4.354 4.170 -0.271 0.000 0.290 119 I C 1.022 177.158 176.117 0.032 0.000 1.050 119 I CA -0.253 61.062 61.300 0.025 0.000 1.245 119 I CB 1.171 39.185 38.000 0.024 0.000 1.405 119 I HN 0.078 nan 8.210 nan 0.000 0.478 120 K N 2.873 123.278 120.400 0.010 0.000 2.491 120 K HA 0.155 4.312 4.320 -0.271 0.000 0.211 120 K C 0.469 177.107 176.600 0.063 0.000 1.210 120 K CA 0.093 56.408 56.287 0.047 0.000 1.003 120 K CB 1.009 33.533 32.500 0.040 0.000 1.009 120 K HN 0.685 nan 8.250 nan 0.000 0.577 121 T N -2.823 111.734 114.554 0.005 0.000 2.888 121 T HA 0.390 4.577 4.350 -0.271 0.000 0.288 121 T C 1.067 175.753 174.700 -0.023 0.000 1.063 121 T CA -0.893 61.216 62.100 0.014 0.000 1.010 121 T CB 1.234 70.061 68.868 -0.068 0.000 1.214 121 T HN -0.120 nan 8.240 nan 0.000 0.533 122 L N 0.114 121.326 121.223 -0.018 0.000 2.141 122 L HA 0.013 4.190 4.340 -0.271 0.000 0.209 122 L C 2.953 179.743 176.870 -0.133 0.000 1.094 122 L CA 1.497 56.257 54.840 -0.134 0.000 0.763 122 L CB -0.522 41.409 42.059 -0.213 0.000 0.908 122 L HN 0.874 nan 8.230 nan 0.000 0.437 123 E N 0.498 120.634 120.200 -0.106 0.000 2.077 123 E HA -0.245 3.942 4.350 -0.271 0.000 0.193 123 E C 1.529 178.071 176.600 -0.097 0.000 0.989 123 E CA 1.456 57.799 56.400 -0.095 0.000 0.800 123 E CB 0.132 29.785 29.700 -0.079 0.000 0.746 123 E HN 0.453 nan 8.360 nan 0.000 0.452 124 D N 0.590 120.931 120.400 -0.098 0.000 2.144 124 D HA -0.148 4.329 4.640 -0.271 0.000 0.199 124 D C 2.152 178.362 176.300 -0.150 0.000 0.984 124 D CA 0.711 54.650 54.000 -0.102 0.000 0.834 124 D CB -0.171 40.576 40.800 -0.088 0.000 0.955 124 D HN 0.290 nan 8.370 nan 0.000 0.465 125 L N 0.448 121.548 121.223 -0.206 0.000 2.056 125 L HA -0.116 4.061 4.340 -0.271 0.000 0.207 125 L C 2.626 179.389 176.870 -0.178 0.000 1.078 125 L CA 1.014 55.689 54.840 -0.276 0.000 0.749 125 L CB -0.247 41.622 42.059 -0.318 0.000 0.901 125 L HN -0.059 nan 8.230 nan 0.000 0.433 126 R N 0.480 120.895 120.500 -0.142 0.000 2.081 126 R HA -0.167 4.011 4.340 -0.271 0.000 0.235 126 R C 2.156 178.406 176.300 -0.083 0.000 1.131 126 R CA 1.324 57.359 56.100 -0.109 0.000 0.960 126 R CB -0.266 29.975 30.300 -0.100 0.000 0.856 126 R HN 0.341 nan 8.270 nan 0.000 0.436 127 K N 0.192 120.546 120.400 -0.077 0.000 2.442 127 K HA -0.011 4.146 4.320 -0.271 0.000 0.198 127 K C 0.539 177.113 176.600 -0.044 0.000 1.042 127 K CA 0.658 56.912 56.287 -0.054 0.000 0.958 127 K CB 0.130 32.602 32.500 -0.047 0.000 0.766 127 K HN 0.225 nan 8.250 nan 0.000 0.474 128 N N 0.945 119.610 118.700 -0.058 0.000 2.497 128 N HA -0.010 4.567 4.740 -0.271 0.000 0.284 128 N C 0.152 175.646 175.510 -0.027 0.000 1.459 128 N CA 0.088 53.119 53.050 -0.031 0.000 0.899 128 N CB 1.101 39.573 38.487 -0.025 0.000 1.316 128 N HN 0.209 nan 8.380 nan 0.000 0.500 129 E N 1.494 121.672 120.200 -0.036 0.000 2.219 129 E HA -0.212 3.975 4.350 -0.271 0.000 0.198 129 E C 0.848 177.455 176.600 0.012 0.000 0.998 129 E CA 1.667 58.051 56.400 -0.027 0.000 0.818 129 E CB 0.228 29.907 29.700 -0.035 0.000 0.741 129 E HN 0.340 nan 8.360 nan 0.000 0.477 130 D N -0.230 120.182 120.400 0.020 0.000 2.378 130 D HA -0.122 4.355 4.640 -0.271 0.000 0.227 130 D C 0.940 177.278 176.300 0.062 0.000 1.012 130 D CA 0.607 54.628 54.000 0.036 0.000 0.905 130 D CB -0.076 40.740 40.800 0.026 0.000 0.895 130 D HN 0.160 nan 8.370 nan 0.000 0.532 131 K N -0.695 119.760 120.400 0.092 0.000 2.404 131 K HA 0.183 4.341 4.320 -0.271 0.000 0.194 131 K C -0.249 176.488 176.600 0.229 0.000 1.023 131 K CA -0.289 56.094 56.287 0.161 0.000 1.094 131 K CB 0.517 33.164 32.500 0.244 0.000 0.841 131 K HN 0.065 nan 8.250 nan 0.000 0.523 132 L N 1.780 123.104 121.223 0.168 0.000 2.334 132 L HA 0.183 4.360 4.340 -0.271 0.000 0.275 132 L C 0.139 177.084 176.870 0.124 0.000 1.036 132 L CA -0.740 54.209 54.840 0.183 0.000 0.807 132 L CB 1.079 43.198 42.059 0.100 0.000 1.231 132 L HN 0.126 nan 8.230 nan 0.000 0.438 133 N N -0.755 118.020 118.700 0.126 0.000 2.405 133 N HA 0.078 4.655 4.740 -0.271 0.000 0.269 133 N C 0.923 176.522 175.510 0.148 0.000 1.249 133 N CA -0.201 52.923 53.050 0.123 0.000 0.974 133 N CB 0.060 38.612 38.487 0.110 0.000 1.204 133 N HN 0.622 nan 8.380 nan 0.000 0.565 134 H N -1.162 117.955 119.070 0.079 0.000 2.289 134 H HA -0.216 4.177 4.556 -0.272 0.000 0.296 134 H C 1.888 177.287 175.328 0.118 0.000 1.091 134 H CA 2.566 58.659 56.048 0.075 0.000 1.274 134 H CB -0.520 29.276 29.762 0.056 0.000 1.364 134 H HN 0.826 nan 8.280 nan 0.000 0.490 135 H N -0.460 118.614 119.070 0.008 0.000 2.319 135 H HA -0.153 4.240 4.556 -0.272 0.000 0.299 135 H C 2.325 177.634 175.328 -0.031 0.000 1.092 135 H CA 1.795 57.823 56.048 -0.033 0.000 1.302 135 H CB 0.141 29.925 29.762 0.036 0.000 1.373 135 H HN 0.514 nan 8.280 nan 0.000 0.497 136 Q N -0.025 119.906 119.800 0.219 0.000 2.124 136 Q HA -0.145 4.032 4.340 -0.271 0.000 0.202 136 Q C 2.479 178.512 176.000 0.054 0.000 0.977 136 Q CA 1.389 57.278 55.803 0.144 0.000 0.850 136 Q CB 0.019 28.832 28.738 0.125 0.000 0.901 136 Q HN 0.490 nan 8.270 nan 0.000 0.429 137 R N 0.216 120.712 120.500 -0.007 0.000 2.096 137 R HA -0.092 4.085 4.340 -0.271 0.000 0.235 137 R C 2.207 178.421 176.300 -0.143 0.000 1.127 137 R CA 1.186 57.238 56.100 -0.080 0.000 0.968 137 R CB -0.244 30.006 30.300 -0.083 0.000 0.861 137 R HN 0.286 nan 8.270 nan 0.000 0.440 138 I N -0.196 120.280 120.570 -0.157 0.000 2.252 138 I HA -0.153 3.854 4.170 -0.271 0.000 0.245 138 I C 2.514 178.587 176.117 -0.074 0.000 1.102 138 I CA 1.387 62.602 61.300 -0.143 0.000 1.385 138 I CB -0.646 37.279 38.000 -0.126 0.000 1.064 138 I HN 0.315 nan 8.210 nan 0.000 0.414 139 G N 1.138 109.984 108.800 0.076 0.000 2.422 139 G HA2 -0.258 3.539 3.960 -0.271 0.000 0.218 139 G HA3 -0.258 3.539 3.960 -0.271 0.000 0.218 139 G C 1.654 176.552 174.900 -0.002 0.000 1.146 139 G CA 0.600 45.778 45.100 0.130 0.000 0.769 139 G HN 0.262 nan 8.290 nan 0.000 0.547 140 L N 0.775 121.980 121.223 -0.030 0.000 2.027 140 L HA 0.124 4.301 4.340 -0.271 0.000 0.206 140 L C 2.627 179.399 176.870 -0.163 0.000 1.074 140 L CA 2.528 57.334 54.840 -0.057 0.000 0.745 140 L CB -0.635 41.360 42.059 -0.108 0.000 0.898 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 K N -1.210 118.998 120.400 -0.321 0.000 2.074 141 K HA -0.231 3.926 4.320 -0.271 0.000 0.209 141 K C 0.647 176.842 176.600 -0.675 0.000 1.048 141 K CA 1.922 57.874 56.287 -0.560 0.000 0.926 141 K CB -0.254 31.751 32.500 -0.826 0.000 0.713 141 K HN 0.448 nan 8.250 nan 0.000 0.444 142 Y N -0.211 119.796 120.300 -0.488 0.000 2.756 142 Y HA 0.130 4.518 4.550 -0.270 0.000 0.300 142 Y C 0.866 176.427 175.900 -0.565 0.000 1.113 142 Y CA -0.901 56.790 58.100 -0.681 0.000 1.291 142 Y CB -0.419 37.253 38.460 -1.313 0.000 1.175 142 Y HN 0.056 nan 8.280 nan 0.000 0.534 143 F N 0.943 120.736 119.950 -0.262 0.000 2.065 143 F HA -0.212 4.154 4.527 -0.270 0.000 0.298 143 F C 2.255 178.045 175.800 -0.018 0.000 1.112 143 F CA 2.269 60.198 58.000 -0.119 0.000 1.212 143 F CB -0.485 38.469 39.000 -0.075 0.000 0.975 143 F HN 0.235 nan 8.300 nan 0.000 0.476 144 G N -0.487 108.413 108.800 0.167 0.000 2.433 144 G HA2 -0.284 3.514 3.960 -0.271 0.000 0.216 144 G HA3 -0.284 3.514 3.960 -0.271 0.000 0.216 144 G C 1.325 176.258 174.900 0.055 0.000 1.186 144 G CA 1.064 46.231 45.100 0.111 0.000 0.779 144 G HN 0.343 nan 8.290 nan 0.000 0.543 145 D N 0.467 120.919 120.400 0.087 0.000 2.133 145 D HA -0.098 4.379 4.640 -0.271 0.000 0.195 145 D C 2.143 178.590 176.300 0.245 0.000 0.997 145 D CA 0.606 54.697 54.000 0.152 0.000 0.840 145 D CB -0.378 40.533 40.800 0.185 0.000 0.947 145 D HN 0.241 nan 8.370 nan 0.000 0.452 146 F N 1.001 120.933 119.950 -0.031 0.000 2.333 146 F HA -0.012 4.354 4.527 -0.268 0.000 0.300 146 F C 2.131 177.861 175.800 -0.116 0.000 1.083 146 F CA 0.512 58.464 58.000 -0.080 0.000 1.395 146 F CB -0.624 38.322 39.000 -0.090 0.000 1.056 146 F HN 0.095 nan 8.300 nan 0.000 0.529 147 E N -0.353 119.864 120.200 0.030 0.000 2.474 147 E HA -0.017 4.170 4.350 -0.271 0.000 0.194 147 E C 0.580 177.190 176.600 0.016 0.000 1.041 147 E CA 0.028 56.406 56.400 -0.036 0.000 0.874 147 E CB 0.283 29.901 29.700 -0.138 0.000 0.914 147 E HN 0.249 nan 8.360 nan 0.000 0.498 148 K N 1.208 121.639 120.400 0.051 0.000 2.202 148 K HA 0.205 4.362 4.320 -0.271 0.000 0.264 148 K C 0.235 176.864 176.600 0.048 0.000 1.010 148 K CA -0.437 55.884 56.287 0.057 0.000 0.940 148 K CB 0.842 33.388 32.500 0.077 0.000 0.983 148 K HN -0.153 nan 8.250 nan 0.000 0.475 149 R N 1.518 122.045 120.500 0.045 0.000 2.543 149 R HA 0.383 4.560 4.340 -0.271 0.000 0.268 149 R C 0.152 176.479 176.300 0.045 0.000 1.067 149 R CA -0.425 55.698 56.100 0.039 0.000 1.142 149 R CB 0.399 30.723 30.300 0.040 0.000 1.110 149 R HN 0.552 nan 8.270 nan 0.000 0.549 150 I N 3.865 124.458 120.570 0.039 0.000 2.354 150 I HA 0.236 4.243 4.170 -0.271 0.000 0.286 150 I C -1.990 174.156 176.117 0.048 0.000 1.007 150 I CA -2.319 59.002 61.300 0.037 0.000 1.167 150 I CB 1.852 39.859 38.000 0.011 0.000 1.320 150 I HN 0.154 nan 8.210 nan 0.000 0.458 151 P HA 0.037 nan 4.420 nan 0.000 0.269 151 P C 0.446 177.788 177.300 0.071 0.000 1.215 151 P CA -0.229 62.909 63.100 0.063 0.000 0.780 151 P CB 1.103 32.843 31.700 0.066 0.000 0.898 152 R N 1.434 121.992 120.500 0.096 0.000 2.127 152 R HA -0.224 3.953 4.340 -0.271 0.000 0.238 152 R C 1.943 178.316 176.300 0.123 0.000 1.134 152 R CA 1.751 57.942 56.100 0.153 0.000 0.975 152 R CB -0.285 30.104 30.300 0.148 0.000 0.865 152 R HN 0.433 nan 8.270 nan 0.000 0.447 153 E N 0.903 121.149 120.200 0.077 0.000 2.110 153 E HA -0.189 3.998 4.350 -0.271 0.000 0.193 153 E C 1.389 177.994 176.600 0.008 0.000 0.988 153 E CA 1.752 58.184 56.400 0.053 0.000 0.804 153 E CB 0.022 29.753 29.700 0.051 0.000 0.745 153 E HN 0.449 nan 8.360 nan 0.000 0.458 154 E N -0.748 119.444 120.200 -0.014 0.000 2.152 154 E HA -0.120 4.067 4.350 -0.271 0.000 0.192 154 E C 1.940 178.468 176.600 -0.122 0.000 0.983 154 E CA 0.904 57.242 56.400 -0.104 0.000 0.818 154 E CB -0.068 29.566 29.700 -0.110 0.000 0.758 154 E HN 0.316 nan 8.360 nan 0.000 0.467 155 M N 0.351 119.894 119.600 -0.094 0.000 2.159 155 M HA -0.131 4.186 4.480 -0.271 0.000 0.263 155 M C 2.291 178.392 176.300 -0.333 0.000 1.063 155 M CA 1.299 56.450 55.300 -0.248 0.000 1.110 155 M CB -0.713 31.748 32.600 -0.231 0.000 1.374 155 M HN 0.172 nan 8.290 nan 0.000 0.411 156 L N -0.470 120.690 121.223 -0.105 0.000 2.056 156 L HA -0.239 3.938 4.340 -0.271 0.000 0.207 156 L C 2.541 179.349 176.870 -0.104 0.000 1.078 156 L CA 1.221 56.037 54.840 -0.039 0.000 0.749 156 L CB -0.588 41.520 42.059 0.081 0.000 0.901 156 L HN 0.378 nan 8.230 nan 0.000 0.433 157 Q N -0.695 119.037 119.800 -0.113 0.000 2.119 157 Q HA -0.185 3.993 4.340 -0.271 0.000 0.201 157 Q C 2.290 178.168 176.000 -0.203 0.000 0.972 157 Q CA 1.411 57.132 55.803 -0.138 0.000 0.847 157 Q CB -0.123 28.529 28.738 -0.143 0.000 0.903 157 Q HN 0.522 nan 8.270 nan 0.000 0.433 158 M N 0.241 119.720 119.600 -0.203 0.000 2.099 158 M HA -0.224 4.093 4.480 -0.271 0.000 0.262 158 M C 2.371 178.471 176.300 -0.333 0.000 1.067 158 M CA 1.528 56.696 55.300 -0.220 0.000 1.124 158 M CB -0.235 32.348 32.600 -0.029 0.000 1.353 158 M HN 0.195 nan 8.290 nan 0.000 0.410 159 Q N 0.596 120.220 119.800 -0.293 0.000 2.124 159 Q HA -0.223 3.954 4.340 -0.271 0.000 0.202 159 Q C 1.238 177.116 176.000 -0.204 0.000 0.977 159 Q CA 1.693 57.345 55.803 -0.252 0.000 0.850 159 Q CB 0.011 28.598 28.738 -0.252 0.000 0.901 159 Q HN 0.423 nan 8.270 nan 0.000 0.429 160 D N 0.563 120.852 120.400 -0.186 0.000 2.104 160 D HA -0.170 4.307 4.640 -0.271 0.000 0.194 160 D C 1.891 178.065 176.300 -0.211 0.000 0.994 160 D CA 1.255 55.165 54.000 -0.150 0.000 0.830 160 D CB -0.223 40.504 40.800 -0.121 0.000 0.959 160 D HN 0.368 nan 8.370 nan 0.000 0.452 161 I N 0.305 120.672 120.570 -0.338 0.000 2.179 161 I HA -0.237 3.770 4.170 -0.271 0.000 0.242 161 I C 2.444 178.313 176.117 -0.414 0.000 1.088 161 I CA 0.633 61.665 61.300 -0.447 0.000 1.357 161 I CB -0.201 37.306 38.000 -0.822 0.000 1.051 161 I HN -0.103 nan 8.210 nan 0.000 0.409 162 V N 1.197 120.848 119.914 -0.439 0.000 2.255 162 V HA -0.289 3.668 4.120 -0.271 0.000 0.247 162 V C 2.386 178.376 176.094 -0.173 0.000 1.051 162 V CA 1.823 63.958 62.300 -0.274 0.000 1.018 162 V CB -0.576 31.133 31.823 -0.190 0.000 0.641 162 V HN 0.366 nan 8.190 nan 0.000 0.445 163 L N 0.065 121.205 121.223 -0.138 0.000 2.083 163 L HA -0.193 3.984 4.340 -0.271 0.000 0.209 163 L C 2.409 179.235 176.870 -0.073 0.000 1.083 163 L CA 2.097 56.889 54.840 -0.079 0.000 0.752 163 L CB -0.843 41.189 42.059 -0.046 0.000 0.899 163 L HN 0.445 nan 8.230 nan 0.000 0.433 164 N N 0.006 118.648 118.700 -0.098 0.000 2.058 164 N HA -0.205 4.373 4.740 -0.271 0.000 0.191 164 N C 1.833 177.301 175.510 -0.070 0.000 1.037 164 N CA 1.329 54.332 53.050 -0.077 0.000 0.848 164 N CB 0.123 38.553 38.487 -0.094 0.000 1.021 164 N HN 0.148 nan 8.380 nan 0.000 0.422 165 E N -0.050 120.088 120.200 -0.103 0.000 2.106 165 E HA -0.068 4.119 4.350 -0.271 0.000 0.192 165 E C 2.164 178.723 176.600 -0.069 0.000 0.984 165 E CA 0.448 56.796 56.400 -0.087 0.000 0.806 165 E CB -0.547 29.084 29.700 -0.115 0.000 0.750 165 E HN 0.241 nan 8.360 nan 0.000 0.458 166 V N 1.499 121.355 119.914 -0.095 0.000 2.295 166 V HA -0.256 3.701 4.120 -0.271 0.000 0.246 166 V C 2.523 178.646 176.094 0.047 0.000 1.049 166 V CA 1.990 64.220 62.300 -0.116 0.000 1.024 166 V CB -0.386 31.331 31.823 -0.177 0.000 0.648 166 V HN 0.209 nan 8.190 nan 0.000 0.447 167 K N 0.196 120.619 120.400 0.039 0.000 2.097 167 K HA -0.234 3.923 4.320 -0.271 0.000 0.206 167 K C 2.269 178.911 176.600 0.071 0.000 1.049 167 K CA 1.736 58.067 56.287 0.073 0.000 0.933 167 K CB -0.178 32.340 32.500 0.030 0.000 0.717 167 K HN 0.354 nan 8.250 nan 0.000 0.442 168 K N 0.193 120.615 120.400 0.037 0.000 2.057 168 K HA -0.119 4.038 4.320 -0.271 0.000 0.207 168 K C 1.820 178.454 176.600 0.057 0.000 1.049 168 K CA 1.469 57.773 56.287 0.029 0.000 0.931 168 K CB 0.039 32.539 32.500 0.000 0.000 0.714 168 K HN 0.011 nan 8.250 nan 0.000 0.440 169 V N 0.712 120.680 119.914 0.091 0.000 2.343 169 V HA -0.156 3.801 4.120 -0.271 0.000 0.247 169 V C 0.738 176.938 176.094 0.175 0.000 1.051 169 V CA 1.632 64.017 62.300 0.142 0.000 1.036 169 V CB -0.273 31.672 31.823 0.203 0.000 0.654 169 V HN 0.466 nan 8.190 nan 0.000 0.451 170 D N -1.773 118.774 120.400 0.244 0.000 2.688 170 D HA 0.103 4.580 4.640 -0.271 0.000 0.210 170 D C 0.805 177.174 176.300 0.115 0.000 1.333 170 D CA 0.514 54.575 54.000 0.101 0.000 0.920 170 D CB 1.711 42.440 40.800 -0.119 0.000 1.554 170 D HN 0.141 nan 8.370 nan 0.000 0.579 171 S N 2.424 118.152 115.700 0.047 0.000 2.500 171 S HA -0.118 4.189 4.470 -0.271 0.000 0.239 171 S C 1.057 175.650 174.600 -0.011 0.000 0.989 171 S CA 0.767 58.986 58.200 0.031 0.000 0.951 171 S CB -0.032 63.174 63.200 0.009 0.000 0.759 171 S HN 0.570 nan 8.310 nan 0.000 0.523 172 E N -0.340 119.807 120.200 -0.089 0.000 2.478 172 E HA 0.122 4.309 4.350 -0.271 0.000 0.194 172 E C -0.556 175.886 176.600 -0.263 0.000 1.045 172 E CA -0.235 56.031 56.400 -0.223 0.000 0.868 172 E CB 0.064 29.535 29.700 -0.382 0.000 0.885 172 E HN 0.591 nan 8.360 nan 0.000 0.505 173 Y N 0.646 120.881 120.300 -0.107 0.000 2.511 173 Y HA 0.076 4.463 4.550 -0.273 0.000 0.347 173 Y C 0.647 176.492 175.900 -0.092 0.000 1.257 173 Y CA 0.431 58.496 58.100 -0.059 0.000 1.469 173 Y CB 0.458 38.936 38.460 0.031 0.000 1.353 173 Y HN -0.123 nan 8.280 nan 0.000 0.617 174 I N 2.117 122.741 120.570 0.090 0.000 2.466 174 I HA 0.606 4.613 4.170 -0.271 0.000 0.289 174 I C -0.726 175.399 176.117 0.013 0.000 1.026 174 I CA -0.693 60.594 61.300 -0.021 0.000 1.078 174 I CB 1.493 39.369 38.000 -0.207 0.000 1.249 174 I HN 0.617 nan 8.210 nan 0.000 0.429 175 A N 4.011 126.886 122.820 0.092 0.000 2.435 175 A HA 0.937 5.094 4.320 -0.271 0.000 0.304 175 A C -0.780 176.920 177.584 0.194 0.000 1.064 175 A CA -0.497 51.621 52.037 0.136 0.000 0.727 175 A CB 1.829 20.850 19.000 0.035 0.000 1.284 175 A HN 0.567 nan 8.150 nan 0.000 0.415 176 T N 1.156 115.846 114.554 0.227 0.000 2.991 176 T HA 0.460 4.647 4.350 -0.271 0.000 0.303 176 T C -0.788 173.998 174.700 0.144 0.000 1.015 176 T CA -0.408 61.810 62.100 0.196 0.000 1.007 176 T CB 1.396 70.396 68.868 0.220 0.000 1.034 176 T HN 0.540 nan 8.240 nan 0.000 0.446 177 V N 3.017 123.024 119.914 0.157 0.000 2.461 177 V HA 0.278 4.235 4.120 -0.271 0.000 0.275 177 V C 0.533 176.765 176.094 0.229 0.000 1.047 177 V CA -0.269 62.123 62.300 0.154 0.000 0.955 177 V CB 0.255 32.154 31.823 0.127 0.000 0.988 177 V HN 1.104 nan 8.190 nan 0.000 0.471 178 C N 3.147 122.554 119.300 0.178 0.000 2.496 178 C HA 0.948 5.245 4.460 -0.271 0.000 0.148 178 C C 1.341 176.444 174.990 0.189 0.000 2.859 178 C CA 0.332 59.458 59.018 0.181 0.000 1.950 178 C CB 0.150 27.994 27.740 0.174 0.000 2.862 178 C HN 1.271 nan 8.230 nan 0.000 0.345 179 G N 0.797 109.689 108.800 0.154 0.000 2.645 179 G HA2 -0.244 3.553 3.960 -0.271 0.000 0.246 179 G HA3 -0.244 3.553 3.960 -0.271 0.000 0.246 179 G C 0.877 175.837 174.900 0.100 0.000 1.322 179 G CA 0.857 46.032 45.100 0.125 0.000 0.898 179 G HN 1.575 nan 8.290 nan 0.000 0.573 180 S N -0.940 114.812 115.700 0.087 0.000 2.419 180 S HA -0.086 4.221 4.470 -0.271 0.000 0.233 180 S C 2.135 176.773 174.600 0.063 0.000 1.016 180 S CA 2.099 60.331 58.200 0.054 0.000 0.974 180 S CB -0.347 62.884 63.200 0.051 0.000 0.786 180 S HN 1.429 nan 8.310 nan 0.000 0.492 181 F N 2.814 122.766 119.950 0.003 0.000 2.095 181 F HA -0.072 4.296 4.527 -0.265 0.000 0.298 181 F C 2.706 178.508 175.800 0.003 0.000 1.104 181 F CA 1.823 59.825 58.000 0.003 0.000 1.232 181 F CB -0.277 38.728 39.000 0.008 0.000 0.987 181 F HN 0.128 nan 8.300 nan 0.000 0.475 182 R N 0.499 120.952 120.500 -0.079 0.000 2.148 182 R HA -0.060 4.117 4.340 -0.271 0.000 0.227 182 R C 1.916 178.101 176.300 -0.192 0.000 1.103 182 R CA 1.058 57.055 56.100 -0.171 0.000 0.983 182 R CB -0.179 30.143 30.300 0.037 0.000 0.874 182 R HN 0.277 nan 8.270 nan 0.000 0.451 183 R N -0.575 119.841 120.500 -0.140 0.000 2.319 183 R HA 0.080 4.258 4.340 -0.271 0.000 0.204 183 R C 0.696 176.897 176.300 -0.164 0.000 0.954 183 R CA 0.603 56.617 56.100 -0.143 0.000 1.066 183 R CB 0.405 30.639 30.300 -0.111 0.000 0.991 183 R HN 0.473 nan 8.270 nan 0.000 0.486 184 G N 0.830 109.488 108.800 -0.237 0.000 2.143 184 G HA2 -0.334 3.463 3.960 -0.271 0.000 0.248 184 G HA3 -0.334 3.463 3.960 -0.271 0.000 0.248 184 G C 0.309 175.126 174.900 -0.138 0.000 0.991 184 G CA 0.114 45.077 45.100 -0.228 0.000 0.689 184 G HN 0.537 nan 8.290 nan 0.000 0.522 185 A N -0.193 122.573 122.820 -0.090 0.000 2.483 185 A HA 0.536 4.693 4.320 -0.271 0.000 0.238 185 A C 1.347 178.935 177.584 0.005 0.000 1.070 185 A CA 0.808 52.830 52.037 -0.026 0.000 0.770 185 A CB 0.317 19.322 19.000 0.008 0.000 1.008 185 A HN 0.304 nan 8.150 nan 0.000 0.497 186 E N -0.004 120.204 120.200 0.013 0.000 2.418 186 E HA -0.011 4.176 4.350 -0.271 0.000 0.197 186 E C 0.340 176.973 176.600 0.054 0.000 1.026 186 E CA 1.161 57.579 56.400 0.030 0.000 0.862 186 E CB -0.082 29.629 29.700 0.019 0.000 0.799 186 E HN 0.746 nan 8.360 nan 0.000 0.518 187 S N -1.387 114.349 115.700 0.059 0.000 2.547 187 S HA 0.599 4.907 4.470 -0.271 0.000 0.270 187 S C -0.530 174.113 174.600 0.073 0.000 1.150 187 S CA -0.867 57.373 58.200 0.068 0.000 0.850 187 S CB 2.365 65.596 63.200 0.050 0.000 1.118 187 S HN -0.117 nan 8.310 nan 0.000 0.461 188 S N -0.192 115.552 115.700 0.074 0.000 2.667 188 S HA 0.765 5.072 4.470 -0.271 0.000 0.292 188 S C 0.955 175.576 174.600 0.035 0.000 1.126 188 S CA -0.416 57.825 58.200 0.068 0.000 0.881 188 S CB 1.576 64.837 63.200 0.102 0.000 1.132 188 S HN 1.148 nan 8.310 nan 0.000 0.492 189 G N 0.151 108.964 108.800 0.022 0.000 2.662 189 G HA2 0.318 4.115 3.960 -0.271 0.000 0.212 189 G HA3 0.318 4.115 3.960 -0.271 0.000 0.212 189 G C -0.140 174.737 174.900 -0.038 0.000 1.141 189 G CA 0.461 45.558 45.100 -0.004 0.000 0.797 189 G HN 0.763 nan 8.290 nan 0.000 0.531 190 D N -2.069 118.310 120.400 -0.035 0.000 2.865 190 D HA 0.347 4.825 4.640 -0.271 0.000 0.343 190 D C -0.843 175.430 176.300 -0.044 0.000 1.372 190 D CA -0.804 53.153 54.000 -0.072 0.000 0.862 190 D CB 0.632 41.367 40.800 -0.109 0.000 1.425 190 D HN -0.009 nan 8.370 nan 0.000 0.501 191 M N 0.427 119.993 119.600 -0.057 0.000 2.259 191 M HA 0.450 4.767 4.480 -0.271 0.000 0.304 191 M C -1.962 174.323 176.300 -0.024 0.000 1.019 191 M CA -0.506 54.768 55.300 -0.043 0.000 0.922 191 M CB 1.763 34.330 32.600 -0.055 0.000 1.600 191 M HN 0.359 nan 8.290 nan 0.000 0.433 192 D N 4.171 124.570 120.400 -0.002 0.000 2.425 192 D HA 0.479 4.956 4.640 -0.271 0.000 0.240 192 D C -1.574 174.720 176.300 -0.009 0.000 1.080 192 D CA -0.150 53.839 54.000 -0.018 0.000 0.836 192 D CB 1.805 42.604 40.800 -0.002 0.000 1.125 192 D HN 0.406 nan 8.370 nan 0.000 0.525 193 V N 4.950 124.852 119.914 -0.020 0.000 2.384 193 V HA 0.393 4.351 4.120 -0.271 0.000 0.287 193 V C 0.174 176.267 176.094 -0.001 0.000 1.020 193 V CA -0.772 61.530 62.300 0.004 0.000 0.850 193 V CB 1.442 33.269 31.823 0.007 0.000 0.987 193 V HN 0.441 nan 8.190 nan 0.000 0.436 194 L N 6.695 127.946 121.223 0.045 0.000 2.282 194 L HA 0.676 4.853 4.340 -0.271 0.000 0.288 194 L C -0.424 176.630 176.870 0.305 0.000 1.033 194 L CA -0.453 54.450 54.840 0.106 0.000 0.807 194 L CB 1.372 43.434 42.059 0.004 0.000 1.209 194 L HN 0.589 nan 8.230 nan 0.000 0.423 195 L N 0.769 122.167 121.223 0.291 0.000 2.354 195 L HA 0.941 5.118 4.340 -0.271 0.000 0.264 195 L C -0.449 176.556 176.870 0.224 0.000 1.008 195 L CA -0.422 54.554 54.840 0.227 0.000 0.819 195 L CB 2.236 44.322 42.059 0.045 0.000 1.339 195 L HN 0.450 nan 8.230 nan 0.000 0.420 196 T N -1.077 113.475 114.554 -0.004 0.000 2.812 196 T HA 0.506 4.693 4.350 -0.271 0.000 0.294 196 T C -1.878 172.910 174.700 0.146 0.000 1.159 196 T CA -0.322 61.785 62.100 0.012 0.000 1.008 196 T CB 1.660 70.266 68.868 -0.436 0.000 1.289 196 T HN 0.904 nan 8.240 nan 0.000 0.514 197 H N 0.886 120.003 119.070 0.079 0.000 3.029 197 H HA 0.339 4.733 4.556 -0.271 0.000 0.358 197 H C -2.457 172.880 175.328 0.016 0.000 1.129 197 H CA -1.477 54.583 56.048 0.020 0.000 1.230 197 H CB 2.521 32.268 29.762 -0.024 0.000 1.827 197 H HN 0.325 nan 8.280 nan 0.000 0.530 198 P HA -0.191 nan 4.420 nan 0.000 0.217 198 P C 1.262 178.646 177.300 0.139 0.000 1.148 198 P CA 2.265 65.339 63.100 -0.043 0.000 0.834 198 P CB 0.227 31.827 31.700 -0.166 0.000 0.783 199 S N -2.784 113.149 115.700 0.388 0.000 2.562 199 S HA 0.003 4.310 4.470 -0.271 0.000 0.221 199 S C 0.396 175.154 174.600 0.264 0.000 0.975 199 S CA -0.164 58.191 58.200 0.258 0.000 0.918 199 S CB -0.787 62.515 63.200 0.170 0.000 0.772 199 S HN -0.011 nan 8.310 nan 0.000 0.531 200 F N 3.599 123.606 119.950 0.096 0.000 2.382 200 F HA 0.600 4.964 4.527 -0.271 0.000 0.361 200 F C -0.083 175.750 175.800 0.055 0.000 1.109 200 F CA -0.893 57.139 58.000 0.054 0.000 1.031 200 F CB 1.228 40.261 39.000 0.056 0.000 1.234 200 F HN 0.194 nan 8.300 nan 0.000 0.445 201 T N 0.631 115.080 114.554 -0.176 0.000 2.907 201 T HA 0.330 4.517 4.350 -0.271 0.000 0.290 201 T C 0.944 175.449 174.700 -0.324 0.000 1.066 201 T CA -0.437 61.503 62.100 -0.267 0.000 1.012 201 T CB 1.496 70.316 68.868 -0.081 0.000 1.184 201 T HN 0.285 nan 8.240 nan 0.000 0.522 202 S N 0.191 115.746 115.700 -0.242 0.000 2.407 202 S HA -0.119 4.189 4.470 -0.271 0.000 0.235 202 S C 1.178 175.733 174.600 -0.076 0.000 1.036 202 S CA 1.526 59.628 58.200 -0.164 0.000 1.013 202 S CB -0.427 62.717 63.200 -0.094 0.000 0.820 202 S HN 0.796 nan 8.310 nan 0.000 0.476 203 E N 0.904 121.077 120.200 -0.046 0.000 2.370 203 E HA 0.217 4.405 4.350 -0.271 0.000 0.194 203 E C -0.559 176.056 176.600 0.025 0.000 1.057 203 E CA -0.205 56.191 56.400 -0.005 0.000 1.011 203 E CB 0.480 30.178 29.700 -0.003 0.000 1.132 203 E HN 0.180 nan 8.360 nan 0.000 0.450 204 S N 0.560 116.291 115.700 0.051 0.000 2.549 204 S HA 0.266 4.574 4.470 -0.271 0.000 0.297 204 S C 0.155 174.857 174.600 0.170 0.000 1.115 204 S CA -0.722 57.555 58.200 0.128 0.000 1.059 204 S CB 1.783 65.123 63.200 0.233 0.000 1.046 204 S HN 0.042 nan 8.310 nan 0.000 0.506 205 T N 3.360 117.987 114.554 0.122 0.000 2.946 205 T HA 0.046 4.234 4.350 -0.271 0.000 0.311 205 T C 0.240 175.003 174.700 0.105 0.000 1.063 205 T CA 0.104 62.255 62.100 0.086 0.000 1.139 205 T CB -0.016 68.872 68.868 0.035 0.000 0.994 205 T HN 0.399 nan 8.240 nan 0.000 0.547 206 K N 3.477 123.923 120.400 0.076 0.000 2.437 206 K HA -0.033 4.124 4.320 -0.271 0.000 0.277 206 K C 0.396 176.932 176.600 -0.106 0.000 1.073 206 K CA 0.601 56.907 56.287 0.032 0.000 1.105 206 K CB 0.101 32.611 32.500 0.018 0.000 0.881 206 K HN 0.576 nan 8.250 nan 0.000 0.475 207 Q N 4.193 123.815 119.800 -0.296 0.000 2.644 207 Q HA 0.112 4.290 4.340 -0.271 0.000 0.245 207 Q C -1.693 174.065 176.000 -0.403 0.000 1.064 207 Q CA -1.745 53.845 55.803 -0.355 0.000 0.860 207 Q CB 1.130 29.616 28.738 -0.420 0.000 1.145 207 Q HN 0.443 nan 8.270 nan 0.000 0.515 208 P HA -0.176 nan 4.420 nan 0.000 0.225 208 P C 0.918 177.809 177.300 -0.681 0.000 1.148 208 P CA 0.937 63.740 63.100 -0.495 0.000 0.779 208 P CB 0.578 32.009 31.700 -0.448 0.000 0.780 209 K N 0.500 120.657 120.400 -0.405 0.000 2.103 209 K HA 0.014 4.171 4.320 -0.271 0.000 0.204 209 K C 2.230 178.743 176.600 -0.146 0.000 1.052 209 K CA 0.808 56.947 56.287 -0.246 0.000 0.945 209 K CB -1.159 31.246 32.500 -0.159 0.000 0.722 209 K HN 0.075 nan 8.250 nan 0.000 0.443 210 L N 0.178 121.291 121.223 -0.183 0.000 2.131 210 L HA -0.164 4.013 4.340 -0.271 0.000 0.210 210 L C 2.112 179.016 176.870 0.056 0.000 1.092 210 L CA 0.652 55.466 54.840 -0.043 0.000 0.759 210 L CB -0.372 41.599 42.059 -0.147 0.000 0.903 210 L HN 0.224 nan 8.230 nan 0.000 0.435 211 L N -1.253 119.940 121.223 -0.050 0.000 2.102 211 L HA -0.107 4.070 4.340 -0.271 0.000 0.202 211 L C 2.433 179.351 176.870 0.080 0.000 1.076 211 L CA 1.597 56.444 54.840 0.012 0.000 0.761 211 L CB -0.617 41.474 42.059 0.053 0.000 0.921 211 L HN 0.179 nan 8.230 nan 0.000 0.444 212 H N -0.861 118.177 119.070 -0.054 0.000 2.352 212 H HA -0.171 4.221 4.556 -0.272 0.000 0.299 212 H C 2.035 177.321 175.328 -0.071 0.000 1.097 212 H CA 1.442 57.453 56.048 -0.060 0.000 1.311 212 H CB 0.113 29.854 29.762 -0.034 0.000 1.377 212 H HN 0.518 nan 8.280 nan 0.000 0.504 213 Q N 0.320 120.174 119.800 0.090 0.000 2.170 213 Q HA -0.112 4.065 4.340 -0.271 0.000 0.203 213 Q C 2.545 178.541 176.000 -0.008 0.000 0.976 213 Q CA 1.144 56.974 55.803 0.045 0.000 0.858 213 Q CB 0.104 28.887 28.738 0.075 0.000 0.907 213 Q HN 0.304 nan 8.270 nan 0.000 0.433 214 V N -0.041 119.837 119.914 -0.060 0.000 2.379 214 V HA -0.188 3.769 4.120 -0.271 0.000 0.245 214 V C 2.219 178.203 176.094 -0.183 0.000 1.044 214 V CA 1.125 63.325 62.300 -0.167 0.000 1.036 214 V CB -0.198 31.435 31.823 -0.317 0.000 0.664 214 V HN 0.151 nan 8.190 nan 0.000 0.453 215 V N 0.063 119.842 119.914 -0.223 0.000 2.287 215 V HA -0.296 3.661 4.120 -0.271 0.000 0.248 215 V C 2.391 178.350 176.094 -0.224 0.000 1.053 215 V CA 2.239 64.321 62.300 -0.363 0.000 1.027 215 V CB -0.689 30.839 31.823 -0.493 0.000 0.646 215 V HN 0.630 nan 8.190 nan 0.000 0.447 216 E N -0.302 119.817 120.200 -0.135 0.000 2.085 216 E HA -0.324 3.864 4.350 -0.271 0.000 0.194 216 E C 2.256 178.808 176.600 -0.081 0.000 0.994 216 E CA 1.558 57.905 56.400 -0.088 0.000 0.801 216 E CB -0.196 29.476 29.700 -0.047 0.000 0.743 216 E HN 0.529 nan 8.360 nan 0.000 0.453 217 Q N 1.040 120.794 119.800 -0.077 0.000 2.084 217 Q HA -0.116 4.061 4.340 -0.271 0.000 0.202 217 Q C 1.982 177.937 176.000 -0.076 0.000 0.978 217 Q CA 1.326 57.087 55.803 -0.070 0.000 0.844 217 Q CB -0.185 28.518 28.738 -0.058 0.000 0.898 217 Q HN 0.297 nan 8.270 nan 0.000 0.426 218 L N -0.100 121.077 121.223 -0.076 0.000 2.201 218 L HA -0.175 4.002 4.340 -0.271 0.000 0.212 218 L C 2.435 179.304 176.870 -0.001 0.000 1.105 218 L CA 1.195 56.029 54.840 -0.008 0.000 0.775 218 L CB -0.308 41.771 42.059 0.032 0.000 0.913 218 L HN 0.334 nan 8.230 nan 0.000 0.440 219 Q N -0.240 119.524 119.800 -0.060 0.000 2.137 219 Q HA -0.201 3.976 4.340 -0.271 0.000 0.198 219 Q C 2.161 178.087 176.000 -0.122 0.000 0.960 219 Q CA 1.024 56.797 55.803 -0.050 0.000 0.847 219 Q CB 0.023 28.735 28.738 -0.044 0.000 0.915 219 Q HN 0.348 nan 8.270 nan 0.000 0.448 220 K N 0.897 121.210 120.400 -0.145 0.000 2.097 220 K HA -0.117 4.040 4.320 -0.271 0.000 0.206 220 K C 1.619 177.961 176.600 -0.430 0.000 1.049 220 K CA 1.436 57.587 56.287 -0.226 0.000 0.933 220 K CB 0.132 32.554 32.500 -0.130 0.000 0.717 220 K HN 0.210 nan 8.250 nan 0.000 0.442 221 V N -1.897 117.853 119.914 -0.273 0.000 3.620 221 V HA 0.117 4.074 4.120 -0.271 0.000 0.286 221 V C -0.518 175.492 176.094 -0.139 0.000 1.288 221 V CA 0.392 62.557 62.300 -0.225 0.000 1.178 221 V CB -1.469 30.315 31.823 -0.064 0.000 0.986 221 V HN 0.491 nan 8.190 nan 0.000 0.431 222 H N -3.136 115.978 119.070 0.073 0.000 2.958 222 H HA -0.248 4.145 4.556 -0.271 0.000 0.274 222 H C 0.735 176.130 175.328 0.112 0.000 1.184 222 H CA 1.116 57.210 56.048 0.077 0.000 1.143 222 H CB -2.310 27.489 29.762 0.062 0.000 1.297 222 H HN 0.595 nan 8.280 nan 0.000 0.356 223 F N 0.716 120.673 119.950 0.013 0.000 2.179 223 F HA 0.243 4.606 4.527 -0.273 0.000 0.292 223 F C 1.130 176.929 175.800 -0.001 0.000 1.089 223 F CA 0.552 58.545 58.000 -0.012 0.000 1.295 223 F CB 0.352 39.319 39.000 -0.054 0.000 1.041 223 F HN 0.095 nan 8.300 nan 0.000 0.487 224 I N 1.481 122.015 120.570 -0.061 0.000 2.371 224 I HA 0.070 4.077 4.170 -0.271 0.000 0.290 224 I C 1.171 177.286 176.117 -0.002 0.000 1.028 224 I CA 0.362 61.595 61.300 -0.111 0.000 1.345 224 I CB 1.327 39.304 38.000 -0.038 0.000 1.407 224 I HN 0.234 nan 8.210 nan 0.000 0.501 225 T N 0.116 114.681 114.554 0.018 0.000 2.990 225 T HA 0.271 4.459 4.350 -0.271 0.000 0.249 225 T C 0.101 174.897 174.700 0.161 0.000 1.039 225 T CA -0.032 62.139 62.100 0.117 0.000 1.036 225 T CB 0.109 69.091 68.868 0.190 0.000 0.994 225 T HN 0.533 nan 8.240 nan 0.000 0.489 226 D N -0.150 120.346 120.400 0.160 0.000 2.609 226 D HA 0.535 5.012 4.640 -0.271 0.000 0.239 226 D C -1.457 174.951 176.300 0.182 0.000 1.229 226 D CA -0.527 53.583 54.000 0.183 0.000 0.808 226 D CB 2.029 42.953 40.800 0.207 0.000 1.448 226 D HN -0.058 nan 8.370 nan 0.000 0.433 227 T N 1.108 115.770 114.554 0.180 0.000 2.812 227 T HA 0.328 4.515 4.350 -0.271 0.000 0.282 227 T C 0.796 175.513 174.700 0.029 0.000 0.990 227 T CA -0.491 61.657 62.100 0.081 0.000 0.960 227 T CB 1.080 70.063 68.868 0.192 0.000 0.948 227 T HN 0.249 nan 8.240 nan 0.000 0.438 228 L N 1.920 123.013 121.223 -0.216 0.000 2.253 228 L HA 0.246 4.424 4.340 -0.271 0.000 0.205 228 L C 1.034 177.856 176.870 -0.079 0.000 1.078 228 L CA 0.260 54.969 54.840 -0.218 0.000 0.805 228 L CB 0.172 41.922 42.059 -0.514 0.000 0.963 228 L HN 0.724 nan 8.230 nan 0.000 0.459 229 S N -0.997 114.593 115.700 -0.184 0.000 2.552 229 S HA 0.528 4.835 4.470 -0.271 0.000 0.272 229 S C -0.936 173.586 174.600 -0.129 0.000 1.150 229 S CA -0.929 57.222 58.200 -0.082 0.000 0.849 229 S CB 2.564 65.751 63.200 -0.020 0.000 1.113 229 S HN 0.097 nan 8.310 nan 0.000 0.458 230 K N 0.702 121.104 120.400 0.003 0.000 2.616 230 K HA 0.570 4.727 4.320 -0.271 0.000 0.255 230 K C -0.153 176.525 176.600 0.129 0.000 0.995 230 K CA -0.308 56.042 56.287 0.105 0.000 0.860 230 K CB 1.111 33.715 32.500 0.174 0.000 1.264 230 K HN 1.027 nan 8.250 nan 0.000 0.451 231 G N 1.809 110.712 108.800 0.172 0.000 3.119 231 G HA2 0.216 4.013 3.960 -0.271 0.000 0.206 231 G HA3 0.216 4.013 3.960 -0.271 0.000 0.206 231 G C -0.111 174.937 174.900 0.247 0.000 1.313 231 G CA -0.464 44.743 45.100 0.177 0.000 1.010 231 G HN 0.649 nan 8.290 nan 0.000 0.578 232 E N -0.945 119.335 120.200 0.133 0.000 2.285 232 E HA -0.031 4.156 4.350 -0.271 0.000 0.194 232 E C 2.150 178.766 176.600 0.026 0.000 0.997 232 E CA 1.485 57.895 56.400 0.017 0.000 0.845 232 E CB 0.189 29.866 29.700 -0.038 0.000 0.782 232 E HN 0.508 nan 8.360 nan 0.000 0.491 233 T N -2.209 112.403 114.554 0.096 0.000 2.955 233 T HA 0.156 4.343 4.350 -0.271 0.000 0.251 233 T C 0.530 175.314 174.700 0.139 0.000 1.002 233 T CA -0.333 61.842 62.100 0.125 0.000 0.970 233 T CB 0.473 69.441 68.868 0.166 0.000 1.091 233 T HN -0.154 nan 8.240 nan 0.000 0.495 234 K N 0.215 120.700 120.400 0.141 0.000 2.482 234 K HA 0.575 4.732 4.320 -0.271 0.000 0.251 234 K C -2.135 174.565 176.600 0.167 0.000 0.936 234 K CA -1.110 55.256 56.287 0.131 0.000 0.791 234 K CB 1.923 34.478 32.500 0.091 0.000 1.213 234 K HN 0.188 nan 8.250 nan 0.000 0.428 235 F N 4.944 124.905 119.950 0.019 0.000 2.495 235 F HA 0.556 4.919 4.527 -0.274 0.000 0.327 235 F C -1.193 174.596 175.800 -0.019 0.000 1.103 235 F CA -0.671 57.333 58.000 0.006 0.000 0.949 235 F CB 1.393 40.394 39.000 0.001 0.000 1.142 235 F HN 0.398 nan 8.300 nan 0.000 0.457 236 M N 5.922 124.962 119.600 -0.933 0.000 2.204 236 M HA 0.601 4.918 4.480 -0.271 0.000 0.293 236 M C -0.293 175.346 176.300 -1.102 0.000 0.994 236 M CA -0.443 54.427 55.300 -0.715 0.000 0.925 236 M CB 1.859 34.246 32.600 -0.355 0.000 1.577 236 M HN 0.851 nan 8.290 nan 0.000 0.439 237 G N 1.731 110.089 108.800 -0.736 0.000 2.753 237 G HA2 0.778 4.575 3.960 -0.271 0.000 0.303 237 G HA3 0.778 4.575 3.960 -0.271 0.000 0.303 237 G C -1.855 172.963 174.900 -0.137 0.000 1.242 237 G CA -0.479 44.378 45.100 -0.406 0.000 0.810 237 G HN 0.472 nan 8.290 nan 0.000 0.515 238 V N -0.192 119.716 119.914 -0.010 0.000 2.789 238 V HA 0.658 4.615 4.120 -0.271 0.000 0.311 238 V C 0.075 176.093 176.094 -0.126 0.000 1.073 238 V CA -0.555 61.709 62.300 -0.059 0.000 0.921 238 V CB 0.975 32.790 31.823 -0.012 0.000 1.009 238 V HN 1.407 nan 8.190 nan 0.000 0.426 239 C N 2.444 121.573 119.300 -0.285 0.000 3.213 239 C HA 0.963 5.260 4.460 -0.271 0.000 0.319 239 C C -0.922 173.742 174.990 -0.543 0.000 1.386 239 C CA -0.634 58.016 59.018 -0.613 0.000 1.494 239 C CB 1.706 28.691 27.740 -1.257 0.000 1.905 239 C HN 1.035 nan 8.230 nan 0.000 0.456 240 Q N 0.666 120.088 119.800 -0.629 0.000 2.378 240 Q HA 0.500 4.678 4.340 -0.271 0.000 0.262 240 Q C -1.814 174.112 176.000 -0.123 0.000 0.978 240 Q CA -0.512 55.069 55.803 -0.370 0.000 0.918 240 Q CB 1.698 30.124 28.738 -0.520 0.000 1.415 240 Q HN 0.898 nan 8.270 nan 0.000 0.409 241 L N 4.806 126.004 121.223 -0.043 0.000 2.461 241 L HA 0.338 4.515 4.340 -0.271 0.000 0.272 241 L C -1.792 175.154 176.870 0.128 0.000 1.197 241 L CA -1.475 53.371 54.840 0.012 0.000 0.836 241 L CB 0.262 42.049 42.059 -0.453 0.000 1.105 241 L HN 0.536 nan 8.230 nan 0.000 0.477 242 P HA -0.008 nan 4.420 nan 0.000 0.268 242 P C -0.541 176.897 177.300 0.229 0.000 1.205 242 P CA -0.222 62.969 63.100 0.152 0.000 0.771 242 P CB 1.104 32.874 31.700 0.116 0.000 0.858 243 S N 2.211 118.008 115.700 0.163 0.000 2.565 243 S HA 0.126 4.433 4.470 -0.271 0.000 0.276 243 S C 0.079 174.728 174.600 0.083 0.000 1.326 243 S CA -0.518 57.752 58.200 0.118 0.000 1.045 243 S CB -0.151 63.066 63.200 0.029 0.000 0.918 243 S HN 0.223 nan 8.310 nan 0.000 0.505 244 K N 3.827 124.254 120.400 0.044 0.000 2.316 244 K HA 0.158 4.315 4.320 -0.271 0.000 0.289 244 K C -0.151 176.448 176.600 -0.001 0.000 1.070 244 K CA -0.332 55.976 56.287 0.034 0.000 0.928 244 K CB 0.114 32.632 32.500 0.029 0.000 1.039 244 K HN 0.629 nan 8.250 nan 0.000 0.480 245 N N 3.798 122.504 118.700 0.010 0.000 1.830 245 N HA -0.211 4.366 4.740 -0.271 0.000 0.322 245 N C -0.141 175.362 175.510 -0.010 0.000 1.272 245 N CA 1.098 54.149 53.050 0.001 0.000 0.789 245 N CB -0.005 38.486 38.487 0.006 0.000 1.014 245 N HN 0.675 nan 8.380 nan 0.000 0.502 246 D N -0.896 119.496 120.400 -0.014 0.000 2.382 246 D HA -0.220 4.257 4.640 -0.271 0.000 0.163 246 D C -0.470 175.811 176.300 -0.032 0.000 1.469 246 D CA 1.480 55.469 54.000 -0.018 0.000 1.338 246 D CB -0.646 40.146 40.800 -0.013 0.000 1.241 246 D HN 0.709 nan 8.370 nan 0.000 0.441 247 E N 1.481 121.653 120.200 -0.046 0.000 2.390 247 E HA 0.176 4.363 4.350 -0.271 0.000 0.261 247 E C 0.614 177.152 176.600 -0.105 0.000 1.076 247 E CA -0.192 56.160 56.400 -0.080 0.000 0.905 247 E CB 1.062 30.698 29.700 -0.107 0.000 0.984 247 E HN 0.100 nan 8.360 nan 0.000 0.427 248 K N 1.996 122.323 120.400 -0.121 0.000 2.414 248 K HA -0.027 4.131 4.320 -0.271 0.000 0.272 248 K C -0.138 176.352 176.600 -0.183 0.000 0.993 248 K CA 0.069 56.288 56.287 -0.114 0.000 0.964 248 K CB 0.491 32.937 32.500 -0.091 0.000 0.925 248 K HN 0.378 nan 8.250 nan 0.000 0.487 249 E N 1.808 121.946 120.200 -0.103 0.000 2.436 249 E HA -0.102 4.085 4.350 -0.271 0.000 0.262 249 E C -0.661 175.867 176.600 -0.121 0.000 1.063 249 E CA 0.453 56.804 56.400 -0.082 0.000 0.944 249 E CB 0.274 29.979 29.700 0.009 0.000 0.950 249 E HN 0.323 nan 8.360 nan 0.000 0.444 250 Y N 1.472 121.758 120.300 -0.023 0.000 2.301 250 Y HA 0.151 4.539 4.550 -0.270 0.000 0.328 250 Y C -1.630 174.249 175.900 -0.034 0.000 1.242 250 Y CA -2.117 55.969 58.100 -0.022 0.000 1.323 250 Y CB 0.261 38.701 38.460 -0.034 0.000 1.266 250 Y HN 0.386 nan 8.280 nan 0.000 0.527 251 P HA 0.065 nan 4.420 nan 0.000 0.274 251 P C -1.103 176.243 177.300 0.078 0.000 1.237 251 P CA -0.129 63.064 63.100 0.154 0.000 0.793 251 P CB 0.701 32.490 31.700 0.149 0.000 0.977 252 H N 1.053 120.109 119.070 -0.023 0.000 2.652 252 H HA 0.325 4.718 4.556 -0.272 0.000 0.349 252 H C 0.772 176.060 175.328 -0.067 0.000 1.099 252 H CA 0.490 56.432 56.048 -0.177 0.000 1.417 252 H CB 0.444 29.830 29.762 -0.627 0.000 1.457 252 H HN 0.158 nan 8.280 nan 0.000 0.568 253 R N 2.037 122.521 120.500 -0.026 0.000 2.807 253 R HA 0.442 4.619 4.340 -0.271 0.000 0.276 253 R C -0.233 175.951 176.300 -0.193 0.000 0.979 253 R CA -1.121 54.938 56.100 -0.068 0.000 0.928 253 R CB 1.513 31.753 30.300 -0.101 0.000 1.191 253 R HN 0.535 nan 8.270 nan 0.000 0.471 254 R N 1.392 121.687 120.500 -0.341 0.000 2.340 254 R HA 0.414 4.591 4.340 -0.271 0.000 0.300 254 R C -0.045 176.120 176.300 -0.226 0.000 1.069 254 R CA -0.326 55.518 56.100 -0.427 0.000 0.984 254 R CB 0.560 30.508 30.300 -0.586 0.000 1.003 254 R HN 0.630 nan 8.270 nan 0.000 0.459 255 I N 2.063 122.537 120.570 -0.160 0.000 2.619 255 I HA 0.287 4.294 4.170 -0.271 0.000 0.292 255 I C -1.309 174.809 176.117 0.001 0.000 1.100 255 I CA -0.677 60.593 61.300 -0.050 0.000 1.043 255 I CB 2.295 40.303 38.000 0.013 0.000 1.239 255 I HN 0.395 nan 8.210 nan 0.000 0.420 256 D N 7.835 128.240 120.400 0.008 0.000 2.350 256 D HA 0.612 5.089 4.640 -0.271 0.000 0.245 256 D C -0.791 175.559 176.300 0.084 0.000 1.036 256 D CA 0.076 54.091 54.000 0.026 0.000 0.848 256 D CB 2.699 43.463 40.800 -0.061 0.000 1.307 256 D HN 0.360 nan 8.370 nan 0.000 0.469 257 I N 1.578 122.251 120.570 0.172 0.000 2.468 257 I HA 0.342 4.349 4.170 -0.271 0.000 0.285 257 I C -0.188 175.979 176.117 0.082 0.000 1.039 257 I CA -0.656 60.706 61.300 0.103 0.000 1.074 257 I CB 1.707 39.759 38.000 0.087 0.000 1.228 257 I HN -0.052 nan 8.210 nan 0.000 0.436 258 R N 4.855 125.363 120.500 0.014 0.000 2.494 258 R HA 0.599 4.776 4.340 -0.271 0.000 0.305 258 R C -1.202 175.162 176.300 0.108 0.000 0.959 258 R CA -1.026 55.093 56.100 0.031 0.000 0.864 258 R CB 2.686 32.931 30.300 -0.092 0.000 1.159 258 R HN 0.374 nan 8.270 nan 0.000 0.446 259 L N 5.037 126.355 121.223 0.158 0.000 2.265 259 L HA 0.494 4.671 4.340 -0.271 0.000 0.289 259 L C -1.089 176.011 176.870 0.382 0.000 1.033 259 L CA 0.003 54.983 54.840 0.234 0.000 0.814 259 L CB 0.783 42.925 42.059 0.138 0.000 1.203 259 L HN 0.535 nan 8.230 nan 0.000 0.423 260 I N 6.635 127.463 120.570 0.431 0.000 2.509 260 I HA 0.458 4.465 4.170 -0.271 0.000 0.293 260 I C -2.184 174.070 176.117 0.227 0.000 1.020 260 I CA -2.226 59.298 61.300 0.374 0.000 1.088 260 I CB 2.020 40.219 38.000 0.330 0.000 1.267 260 I HN 0.480 nan 8.210 nan 0.000 0.430 261 P HA 0.001 nan 4.420 nan 0.000 0.265 261 P C 0.390 177.588 177.300 -0.171 0.000 1.193 261 P CA -0.115 62.588 63.100 -0.663 0.000 0.765 261 P CB 0.670 31.991 31.700 -0.631 0.000 0.823 262 K N 3.521 123.838 120.400 -0.139 0.000 2.113 262 K HA -0.227 3.930 4.320 -0.271 0.000 0.208 262 K C 1.117 177.741 176.600 0.040 0.000 1.047 262 K CA 1.979 58.245 56.287 -0.035 0.000 0.928 262 K CB -0.239 32.244 32.500 -0.029 0.000 0.716 262 K HN 0.540 nan 8.250 nan 0.000 0.446 263 D N -0.455 119.953 120.400 0.012 0.000 2.363 263 D HA -0.147 4.330 4.640 -0.271 0.000 0.220 263 D C 0.835 177.193 176.300 0.097 0.000 0.994 263 D CA 0.762 54.801 54.000 0.066 0.000 0.890 263 D CB 0.130 40.948 40.800 0.030 0.000 0.906 263 D HN 0.437 nan 8.370 nan 0.000 0.530 264 Q N -1.298 118.555 119.800 0.089 0.000 2.189 264 Q HA 0.050 4.228 4.340 -0.271 0.000 0.223 264 Q C 0.816 176.893 176.000 0.128 0.000 0.828 264 Q CA -0.442 55.434 55.803 0.121 0.000 0.967 264 Q CB 0.308 29.128 28.738 0.138 0.000 1.139 264 Q HN 0.167 nan 8.270 nan 0.000 0.497 265 Y N 0.333 120.603 120.300 -0.050 0.000 2.097 265 Y HA -0.306 4.089 4.550 -0.259 0.000 0.282 265 Y C 1.421 177.199 175.900 -0.202 0.000 1.152 265 Y CA 1.843 59.839 58.100 -0.173 0.000 1.136 265 Y CB -0.108 38.131 38.460 -0.369 0.000 0.975 265 Y HN 0.089 nan 8.280 nan 0.000 0.498 266 Y N -1.793 118.589 120.300 0.136 0.000 2.352 266 Y HA -0.196 4.183 4.550 -0.284 0.000 0.292 266 Y C 2.802 178.727 175.900 0.041 0.000 1.136 266 Y CA 1.150 59.284 58.100 0.057 0.000 1.227 266 Y CB -1.095 37.457 38.460 0.153 0.000 0.991 266 Y HN 0.201 nan 8.280 nan 0.000 0.545 267 C N -0.487 118.901 119.300 0.146 0.000 2.440 267 C HA -0.075 4.223 4.460 -0.271 0.000 0.278 267 C C 2.999 178.006 174.990 0.029 0.000 1.295 267 C CA 1.286 60.353 59.018 0.081 0.000 1.738 267 C CB -1.440 26.328 27.740 0.047 0.000 1.987 267 C HN 0.752 nan 8.230 nan 0.000 0.492 268 G N 0.098 108.895 108.800 -0.005 0.000 2.404 268 G HA2 -0.148 3.649 3.960 -0.271 0.000 0.215 268 G HA3 -0.148 3.649 3.960 -0.271 0.000 0.215 268 G C 1.704 176.696 174.900 0.152 0.000 1.174 268 G CA 1.192 46.334 45.100 0.070 0.000 0.780 268 G HN 0.366 nan 8.290 nan 0.000 0.537 269 V N 0.748 120.628 119.914 -0.057 0.000 2.332 269 V HA -0.165 3.792 4.120 -0.271 0.000 0.248 269 V C 2.714 178.891 176.094 0.139 0.000 1.055 269 V CA 1.737 64.039 62.300 0.003 0.000 1.038 269 V CB -0.435 31.340 31.823 -0.079 0.000 0.651 269 V HN 0.357 nan 8.190 nan 0.000 0.450 270 L N -0.563 120.752 121.223 0.153 0.000 1.994 270 L HA -0.202 3.975 4.340 -0.271 0.000 0.208 270 L C 2.300 179.255 176.870 0.142 0.000 1.071 270 L CA 2.269 57.216 54.840 0.179 0.000 0.745 270 L CB -0.913 41.240 42.059 0.156 0.000 0.892 270 L HN 0.451 nan 8.230 nan 0.000 0.431 271 Y N -0.703 119.549 120.300 -0.081 0.000 2.145 271 Y HA -0.273 4.109 4.550 -0.279 0.000 0.286 271 Y C 2.015 177.732 175.900 -0.305 0.000 1.145 271 Y CA 1.989 59.932 58.100 -0.262 0.000 1.148 271 Y CB -0.415 37.742 38.460 -0.505 0.000 0.981 271 Y HN 0.214 nan 8.280 nan 0.000 0.507 272 F N -0.876 119.133 119.950 0.098 0.000 2.748 272 F HA -0.029 4.332 4.527 -0.277 0.000 0.299 272 F C 2.222 178.017 175.800 -0.007 0.000 1.154 272 F CA 1.173 59.179 58.000 0.009 0.000 1.446 272 F CB -0.562 38.488 39.000 0.083 0.000 1.112 272 F HN -0.046 nan 8.300 nan 0.000 0.584 273 T N -0.930 113.703 114.554 0.131 0.000 2.978 273 T HA 0.235 4.422 4.350 -0.271 0.000 0.262 273 T C 1.646 176.365 174.700 0.032 0.000 1.063 273 T CA 0.846 63.000 62.100 0.089 0.000 1.140 273 T CB -0.620 68.299 68.868 0.085 0.000 0.886 273 T HN 0.456 nan 8.240 nan 0.000 0.470 274 G N 1.775 110.584 108.800 0.014 0.000 2.574 274 G HA2 -0.307 3.490 3.960 -0.271 0.000 0.282 274 G HA3 -0.307 3.490 3.960 -0.271 0.000 0.282 274 G C 0.491 175.451 174.900 0.100 0.000 1.257 274 G CA 0.239 45.358 45.100 0.031 0.000 0.956 274 G HN 0.980 nan 8.290 nan 0.000 0.560 275 S N 0.485 116.239 115.700 0.091 0.000 2.617 275 S HA 0.352 4.659 4.470 -0.271 0.000 0.255 275 S C 1.597 176.228 174.600 0.052 0.000 1.318 275 S CA 0.984 59.217 58.200 0.054 0.000 0.978 275 S CB 0.870 64.100 63.200 0.050 0.000 0.961 275 S HN 1.254 nan 8.310 nan 0.000 0.582 276 D N 0.681 121.075 120.400 -0.011 0.000 2.144 276 D HA -0.162 4.316 4.640 -0.271 0.000 0.199 276 D C 1.846 178.148 176.300 0.004 0.000 0.984 276 D CA 1.268 55.240 54.000 -0.046 0.000 0.834 276 D CB -0.695 40.079 40.800 -0.043 0.000 0.955 276 D HN 0.597 nan 8.370 nan 0.000 0.465 277 I N -0.276 120.321 120.570 0.045 0.000 2.179 277 I HA -0.194 3.813 4.170 -0.271 0.000 0.242 277 I C 2.452 178.628 176.117 0.098 0.000 1.088 277 I CA 1.072 62.409 61.300 0.061 0.000 1.357 277 I CB -0.381 37.662 38.000 0.072 0.000 1.051 277 I HN -0.101 nan 8.210 nan 0.000 0.409 278 F N 2.234 122.194 119.950 0.016 0.000 2.171 278 F HA -0.215 4.139 4.527 -0.287 0.000 0.300 278 F C 2.239 178.078 175.800 0.065 0.000 1.090 278 F CA 1.619 59.654 58.000 0.058 0.000 1.293 278 F CB -0.298 38.731 39.000 0.049 0.000 1.013 278 F HN 0.042 nan 8.300 nan 0.000 0.486 279 N N 1.040 119.703 118.700 -0.062 0.000 2.084 279 N HA -0.164 4.414 4.740 -0.271 0.000 0.190 279 N C 1.705 177.102 175.510 -0.189 0.000 1.030 279 N CA 1.606 54.551 53.050 -0.174 0.000 0.849 279 N CB -0.391 38.035 38.487 -0.101 0.000 1.012 279 N HN 0.368 nan 8.380 nan 0.000 0.423 280 K N 0.508 120.843 120.400 -0.108 0.000 2.032 280 K HA -0.032 4.125 4.320 -0.271 0.000 0.209 280 K C 1.483 178.015 176.600 -0.113 0.000 1.048 280 K CA 0.995 57.232 56.287 -0.083 0.000 0.927 280 K CB -0.115 32.363 32.500 -0.037 0.000 0.712 280 K HN 0.191 nan 8.250 nan 0.000 0.441 281 N N 0.946 119.577 118.700 -0.116 0.000 2.166 281 N HA -0.165 4.413 4.740 -0.271 0.000 0.186 281 N C 1.727 177.109 175.510 -0.213 0.000 1.019 281 N CA 1.192 54.194 53.050 -0.081 0.000 0.856 281 N CB -0.111 38.398 38.487 0.038 0.000 0.993 281 N HN 0.210 nan 8.380 nan 0.000 0.426 282 M N 0.612 119.961 119.600 -0.418 0.000 2.200 282 M HA -0.042 4.275 4.480 -0.271 0.000 0.265 282 M C 1.967 178.002 176.300 -0.442 0.000 1.066 282 M CA 1.233 56.149 55.300 -0.640 0.000 1.127 282 M CB 0.180 32.361 32.600 -0.698 0.000 1.379 282 M HN -0.014 nan 8.290 nan 0.000 0.420 283 R N -0.178 120.154 120.500 -0.281 0.000 2.075 283 R HA -0.061 4.117 4.340 -0.271 0.000 0.232 283 R C 2.252 178.456 176.300 -0.161 0.000 1.126 283 R CA 1.378 57.367 56.100 -0.184 0.000 0.963 283 R CB -0.531 29.701 30.300 -0.115 0.000 0.858 283 R HN 0.463 nan 8.270 nan 0.000 0.435 284 A N 0.401 123.135 122.820 -0.145 0.000 1.902 284 A HA -0.241 3.916 4.320 -0.271 0.000 0.217 284 A C 1.923 179.430 177.584 -0.127 0.000 1.181 284 A CA 1.827 53.802 52.037 -0.104 0.000 0.623 284 A CB -0.706 18.257 19.000 -0.061 0.000 0.818 284 A HN 0.413 nan 8.150 nan 0.000 0.443 285 H N -0.122 118.762 119.070 -0.310 0.000 2.357 285 H HA 0.070 4.465 4.556 -0.268 0.000 0.301 285 H C 2.176 177.317 175.328 -0.313 0.000 1.082 285 H CA 1.829 57.649 56.048 -0.380 0.000 1.342 285 H CB -0.270 29.001 29.762 -0.819 0.000 1.389 285 H HN 0.385 nan 8.280 nan 0.000 0.511 286 A N 0.860 123.496 122.820 -0.306 0.000 1.883 286 A HA -0.162 3.995 4.320 -0.271 0.000 0.217 286 A C 2.529 180.050 177.584 -0.105 0.000 1.186 286 A CA 1.777 53.704 52.037 -0.184 0.000 0.624 286 A CB -1.039 17.883 19.000 -0.130 0.000 0.822 286 A HN 0.494 nan 8.150 nan 0.000 0.444 287 L N -0.656 120.493 121.223 -0.123 0.000 2.079 287 L HA -0.240 3.937 4.340 -0.271 0.000 0.210 287 L C 2.546 179.336 176.870 -0.133 0.000 1.081 287 L CA 1.776 56.554 54.840 -0.104 0.000 0.752 287 L CB -0.779 41.226 42.059 -0.091 0.000 0.896 287 L HN 0.501 nan 8.230 nan 0.000 0.433 288 E N 0.044 120.137 120.200 -0.178 0.000 2.153 288 E HA -0.169 4.018 4.350 -0.271 0.000 0.194 288 E C 1.399 177.889 176.600 -0.185 0.000 0.988 288 E CA 0.735 57.027 56.400 -0.180 0.000 0.811 288 E CB 0.057 29.631 29.700 -0.211 0.000 0.746 288 E HN 0.290 nan 8.360 nan 0.000 0.466 289 K N -0.318 119.957 120.400 -0.208 0.000 2.410 289 K HA 0.116 4.273 4.320 -0.271 0.000 0.200 289 K C 0.691 177.228 176.600 -0.104 0.000 1.023 289 K CA 0.489 56.721 56.287 -0.092 0.000 1.149 289 K CB 0.939 33.429 32.500 -0.018 0.000 0.859 289 K HN 0.243 nan 8.250 nan 0.000 0.514 290 G N 1.323 110.000 108.800 -0.204 0.000 2.171 290 G HA2 -0.251 3.546 3.960 -0.271 0.000 0.238 290 G HA3 -0.251 3.546 3.960 -0.271 0.000 0.238 290 G C -0.343 174.153 174.900 -0.673 0.000 1.039 290 G CA -0.223 44.633 45.100 -0.406 0.000 0.759 290 G HN 0.213 nan 8.290 nan 0.000 0.501 291 F N -1.135 118.738 119.950 -0.129 0.000 2.613 291 F HA 0.792 5.166 4.527 -0.255 0.000 0.314 291 F C 0.244 175.967 175.800 -0.128 0.000 1.075 291 F CA -0.490 57.432 58.000 -0.129 0.000 0.945 291 F CB 2.449 41.369 39.000 -0.134 0.000 1.310 291 F HN 0.072 nan 8.300 nan 0.000 0.467 292 T N 2.924 117.535 114.554 0.096 0.000 2.881 292 T HA 0.704 4.892 4.350 -0.271 0.000 0.291 292 T C -1.156 173.546 174.700 0.002 0.000 0.990 292 T CA -0.328 61.779 62.100 0.013 0.000 0.976 292 T CB 0.368 69.229 68.868 -0.013 0.000 0.970 292 T HN 0.447 nan 8.240 nan 0.000 0.438 293 I N 6.077 126.627 120.570 -0.033 0.000 2.362 293 I HA 0.442 4.449 4.170 -0.271 0.000 0.289 293 I C 0.049 176.141 176.117 -0.043 0.000 0.994 293 I CA -0.859 60.412 61.300 -0.049 0.000 1.158 293 I CB 1.450 39.394 38.000 -0.093 0.000 1.315 293 I HN 0.707 nan 8.210 nan 0.000 0.451 294 N N 3.882 122.556 118.700 -0.044 0.000 3.002 294 N HA 0.201 4.778 4.740 -0.271 0.000 0.331 294 N C 0.531 175.900 175.510 -0.236 0.000 1.384 294 N CA -0.849 52.148 53.050 -0.089 0.000 0.780 294 N CB 0.362 38.833 38.487 -0.027 0.000 1.492 294 N HN 0.509 nan 8.380 nan 0.000 0.608 295 E N -1.268 118.568 120.200 -0.608 0.000 2.160 295 E HA -0.210 3.977 4.350 -0.271 0.000 0.195 295 E C 0.307 176.453 176.600 -0.755 0.000 0.991 295 E CA 1.466 57.212 56.400 -1.091 0.000 0.810 295 E CB -0.104 28.491 29.700 -1.842 0.000 0.742 295 E HN 0.656 nan 8.360 nan 0.000 0.466 296 Y N -0.479 119.727 120.300 -0.156 0.000 2.524 296 Y HA 0.184 4.575 4.550 -0.264 0.000 0.270 296 Y C 1.005 176.888 175.900 -0.029 0.000 1.094 296 Y CA 0.491 58.553 58.100 -0.064 0.000 1.276 296 Y CB 0.659 39.087 38.460 -0.053 0.000 1.130 296 Y HN -0.013 nan 8.280 nan 0.000 0.536 297 T N -2.091 112.528 114.554 0.108 0.000 2.762 297 T HA 0.545 4.732 4.350 -0.271 0.000 0.301 297 T C -1.412 173.300 174.700 0.019 0.000 1.299 297 T CA -0.802 61.339 62.100 0.067 0.000 1.005 297 T CB 1.790 70.696 68.868 0.063 0.000 1.377 297 T HN 0.075 nan 8.240 nan 0.000 0.504 298 I N 0.435 121.002 120.570 -0.006 0.000 2.466 298 I HA 0.710 4.717 4.170 -0.271 0.000 0.289 298 I C -1.110 174.979 176.117 -0.048 0.000 1.026 298 I CA -0.971 60.302 61.300 -0.045 0.000 1.078 298 I CB 1.380 39.314 38.000 -0.110 0.000 1.249 298 I HN 0.720 nan 8.210 nan 0.000 0.429 299 R N 7.704 128.213 120.500 0.015 0.000 2.744 299 R HA 0.571 4.748 4.340 -0.271 0.000 0.279 299 R C -2.733 173.616 176.300 0.082 0.000 0.977 299 R CA -1.778 54.334 56.100 0.020 0.000 0.906 299 R CB 1.968 32.264 30.300 -0.006 0.000 1.197 299 R HN 0.397 nan 8.270 nan 0.000 0.463 300 P HA 0.131 nan 4.420 nan 0.000 0.274 300 P C -0.792 176.383 177.300 -0.209 0.000 1.231 300 P CA -0.179 62.793 63.100 -0.213 0.000 0.790 300 P CB 0.971 32.556 31.700 -0.193 0.000 0.951 301 L N 1.917 122.958 121.223 -0.303 0.000 2.282 301 L HA 0.469 4.647 4.340 -0.271 0.000 0.288 301 L C 1.423 178.184 176.870 -0.183 0.000 1.033 301 L CA -0.605 54.118 54.840 -0.196 0.000 0.807 301 L CB 1.356 43.306 42.059 -0.182 0.000 1.209 301 L HN 0.478 nan 8.230 nan 0.000 0.423 302 G N 1.055 109.780 108.800 -0.125 0.000 2.611 302 G HA2 0.215 4.012 3.960 -0.271 0.000 0.273 302 G HA3 0.215 4.012 3.960 -0.271 0.000 0.273 302 G C 1.033 175.876 174.900 -0.095 0.000 1.305 302 G CA -0.177 44.860 45.100 -0.104 0.000 1.010 302 G HN 0.461 nan 8.290 nan 0.000 0.509 303 V N -0.112 119.756 119.914 -0.076 0.000 2.324 303 V HA -0.169 3.788 4.120 -0.271 0.000 0.250 303 V C 2.745 178.803 176.094 -0.060 0.000 1.060 303 V CA 3.249 65.509 62.300 -0.066 0.000 1.042 303 V CB -0.745 31.047 31.823 -0.052 0.000 0.650 303 V HN 0.936 nan 8.190 nan 0.000 0.450 304 T N -2.895 111.626 114.554 -0.055 0.000 3.188 304 T HA 0.410 4.597 4.350 -0.271 0.000 0.250 304 T C 1.405 176.074 174.700 -0.052 0.000 1.077 304 T CA 0.702 62.773 62.100 -0.048 0.000 0.967 304 T CB 0.099 68.943 68.868 -0.040 0.000 1.006 304 T HN 1.518 nan 8.240 nan 0.000 0.552 305 G N 0.642 109.403 108.800 -0.065 0.000 2.157 305 G HA2 -0.235 3.562 3.960 -0.271 0.000 0.248 305 G HA3 -0.235 3.562 3.960 -0.271 0.000 0.248 305 G C 0.012 174.874 174.900 -0.062 0.000 0.979 305 G CA -0.127 44.933 45.100 -0.068 0.000 0.650 305 G HN 0.696 nan 8.290 nan 0.000 0.529 306 V N 1.378 121.257 119.914 -0.059 0.000 2.530 306 V HA 0.613 4.570 4.120 -0.271 0.000 0.282 306 V C 1.111 177.170 176.094 -0.059 0.000 1.048 306 V CA -0.126 62.144 62.300 -0.051 0.000 0.997 306 V CB 1.216 33.013 31.823 -0.044 0.000 0.987 306 V HN 1.122 nan 8.190 nan 0.000 0.477 307 A N 4.494 127.284 122.820 -0.051 0.000 2.450 307 A HA 0.635 4.792 4.320 -0.271 0.000 0.255 307 A C 0.862 178.419 177.584 -0.046 0.000 1.096 307 A CA 0.413 52.420 52.037 -0.050 0.000 0.778 307 A CB 0.211 19.190 19.000 -0.035 0.000 1.031 307 A HN 1.040 nan 8.150 nan 0.000 0.494 308 G N 0.849 109.618 108.800 -0.051 0.000 2.630 308 G HA2 0.476 4.273 3.960 -0.271 0.000 0.223 308 G HA3 0.476 4.273 3.960 -0.271 0.000 0.223 308 G C -0.261 174.621 174.900 -0.031 0.000 1.434 308 G CA -0.491 44.584 45.100 -0.042 0.000 1.057 308 G HN 0.678 nan 8.290 nan 0.000 0.570 309 E N 0.788 120.972 120.200 -0.026 0.000 2.383 309 E HA 0.235 4.422 4.350 -0.271 0.000 0.264 309 E C -2.094 174.495 176.600 -0.018 0.000 1.050 309 E CA -1.606 54.783 56.400 -0.018 0.000 0.896 309 E CB 0.592 30.285 29.700 -0.012 0.000 0.982 309 E HN 0.045 nan 8.360 nan 0.000 0.424 310 P HA -0.008 nan 4.420 nan 0.000 0.265 310 P C -0.352 176.938 177.300 -0.017 0.000 1.187 310 P CA 0.415 63.509 63.100 -0.010 0.000 0.766 310 P CB 0.415 32.119 31.700 0.007 0.000 0.820 311 L N 5.487 126.675 121.223 -0.059 0.000 2.379 311 L HA 0.419 4.597 4.340 -0.271 0.000 0.269 311 L C -1.915 174.991 176.870 0.060 0.000 1.084 311 L CA -2.210 52.582 54.840 -0.079 0.000 0.802 311 L CB 0.427 42.220 42.059 -0.443 0.000 1.175 311 L HN 0.225 nan 8.230 nan 0.000 0.448 312 P HA 0.128 nan 4.420 nan 0.000 0.271 312 P C -1.220 176.243 177.300 0.271 0.000 1.220 312 P CA -0.046 63.167 63.100 0.189 0.000 0.768 312 P CB 0.754 32.556 31.700 0.171 0.000 0.848 313 V N 3.758 123.806 119.914 0.222 0.000 2.525 313 V HA 0.212 4.169 4.120 -0.271 0.000 0.299 313 V C -0.057 176.181 176.094 0.241 0.000 1.034 313 V CA -0.210 62.236 62.300 0.243 0.000 0.863 313 V CB 1.989 33.973 31.823 0.268 0.000 0.999 313 V HN 0.457 nan 8.190 nan 0.000 0.423 314 D N 2.164 122.645 120.400 0.134 0.000 2.469 314 D HA 0.232 4.709 4.640 -0.271 0.000 0.213 314 D C 0.572 176.687 176.300 -0.309 0.000 1.135 314 D CA 0.632 54.682 54.000 0.083 0.000 0.834 314 D CB 1.268 42.087 40.800 0.032 0.000 1.009 314 D HN 0.692 nan 8.370 nan 0.000 0.507 315 S N -1.550 113.893 115.700 -0.429 0.000 2.615 315 S HA 0.232 4.539 4.470 -0.271 0.000 0.268 315 S C 0.474 174.942 174.600 -0.219 0.000 1.146 315 S CA -0.731 56.976 58.200 -0.822 0.000 0.818 315 S CB 1.758 64.699 63.200 -0.431 0.000 1.111 315 S HN -0.182 nan 8.310 nan 0.000 0.465 316 E N 0.657 120.844 120.200 -0.022 0.000 2.110 316 E HA -0.141 4.046 4.350 -0.271 0.000 0.193 316 E C 1.703 178.592 176.600 0.482 0.000 0.988 316 E CA 1.093 57.700 56.400 0.345 0.000 0.804 316 E CB -0.139 29.885 29.700 0.540 0.000 0.745 316 E HN 0.632 nan 8.360 nan 0.000 0.458 317 K N 0.906 121.492 120.400 0.310 0.000 2.103 317 K HA -0.197 3.960 4.320 -0.271 0.000 0.207 317 K C 1.458 178.192 176.600 0.224 0.000 1.048 317 K CA 1.671 58.151 56.287 0.321 0.000 0.930 317 K CB 0.110 32.574 32.500 -0.059 0.000 0.716 317 K HN -0.019 nan 8.250 nan 0.000 0.444 318 D N 0.789 121.227 120.400 0.062 0.000 2.149 318 D HA -0.179 4.298 4.640 -0.271 0.000 0.198 318 D C 1.800 178.078 176.300 -0.038 0.000 0.990 318 D CA 1.240 55.188 54.000 -0.087 0.000 0.839 318 D CB -0.118 40.634 40.800 -0.079 0.000 0.948 318 D HN 0.345 nan 8.370 nan 0.000 0.460 319 I N -0.315 120.344 120.570 0.149 0.000 2.252 319 I HA -0.234 3.773 4.170 -0.271 0.000 0.245 319 I C 2.043 178.185 176.117 0.042 0.000 1.102 319 I CA 0.746 62.118 61.300 0.120 0.000 1.385 319 I CB -0.297 37.707 38.000 0.007 0.000 1.064 319 I HN -0.108 nan 8.210 nan 0.000 0.414 320 F N 1.278 121.328 119.950 0.166 0.000 2.134 320 F HA -0.209 4.004 4.527 -0.524 0.000 0.299 320 F C 2.254 178.137 175.800 0.138 0.000 1.097 320 F CA 1.402 59.533 58.000 0.218 0.000 1.264 320 F CB -0.555 38.621 39.000 0.294 0.000 1.001 320 F HN 0.075 nan 8.300 nan 0.000 0.479 321 D N -0.614 119.915 120.400 0.215 0.000 2.092 321 D HA -0.218 4.260 4.640 -0.271 0.000 0.193 321 D C 2.151 178.446 176.300 -0.009 0.000 0.994 321 D CA 1.552 55.583 54.000 0.053 0.000 0.828 321 D CB -0.822 39.915 40.800 -0.104 0.000 0.963 321 D HN 0.199 nan 8.370 nan 0.000 0.450 322 Y N 1.002 121.237 120.300 -0.108 0.000 2.139 322 Y HA -0.160 4.224 4.550 -0.277 0.000 0.282 322 Y C 2.224 177.833 175.900 -0.485 0.000 1.179 322 Y CA 0.884 58.757 58.100 -0.378 0.000 1.161 322 Y CB -0.736 37.339 38.460 -0.643 0.000 0.970 322 Y HN 0.151 nan 8.280 nan 0.000 0.511 323 I N -1.801 118.688 120.570 -0.136 0.000 3.810 323 I HA 0.136 4.143 4.170 -0.271 0.000 0.322 323 I C -0.129 176.113 176.117 0.208 0.000 1.288 323 I CA 0.062 61.337 61.300 -0.042 0.000 1.143 323 I CB -0.698 37.245 38.000 -0.095 0.000 1.012 323 I HN 0.118 nan 8.210 nan 0.000 0.423 324 Q N 0.115 120.053 119.800 0.229 0.000 2.452 324 Q HA -0.200 3.977 4.340 -0.271 0.000 0.318 324 Q C -1.168 175.110 176.000 0.462 0.000 1.386 324 Q CA 0.605 56.584 55.803 0.294 0.000 0.872 324 Q CB -1.616 27.275 28.738 0.255 0.000 1.151 324 Q HN 0.712 nan 8.270 nan 0.000 0.417 325 W N 1.241 122.660 121.300 0.198 0.000 2.819 325 W HA 0.449 4.922 4.660 -0.312 0.000 0.337 325 W C -0.046 176.577 176.519 0.173 0.000 1.077 325 W CA -1.400 56.037 57.345 0.154 0.000 1.226 325 W CB 1.243 30.817 29.460 0.190 0.000 1.419 325 W HN -0.008 nan 8.180 nan 0.000 0.502 326 K N 3.398 123.859 120.400 0.101 0.000 2.326 326 K HA 0.009 4.166 4.320 -0.271 0.000 0.275 326 K C -0.424 176.076 176.600 -0.165 0.000 1.018 326 K CA -0.404 55.875 56.287 -0.014 0.000 0.962 326 K CB 0.442 32.877 32.500 -0.107 0.000 0.953 326 K HN 0.553 nan 8.250 nan 0.000 0.475 327 Y N 3.502 123.588 120.300 -0.356 0.000 2.729 327 Y HA -0.075 4.654 4.550 0.298 0.000 0.331 327 Y C -0.034 175.404 175.900 -0.771 0.000 1.208 327 Y CA 0.253 57.844 58.100 -0.849 0.000 1.521 327 Y CB 0.348 38.503 38.460 -0.508 0.000 1.233 327 Y HN 0.510 nan 8.280 nan 0.000 0.539 328 R N 5.322 124.811 120.500 -1.685 0.000 2.229 328 R HA 0.194 4.371 4.340 -0.271 0.000 0.328 328 R C -0.719 174.966 176.300 -1.025 0.000 1.009 328 R CA -0.432 55.096 56.100 -0.954 0.000 0.864 328 R CB 0.369 30.350 30.300 -0.531 0.000 1.085 328 R HN 0.615 nan 8.270 nan 0.000 0.453 329 E N 5.386 125.266 120.200 -0.534 0.000 2.413 329 E HA 0.008 4.195 4.350 -0.271 0.000 0.263 329 E C -1.745 174.661 176.600 -0.323 0.000 1.015 329 E CA -1.826 54.406 56.400 -0.280 0.000 0.916 329 E CB 0.596 30.216 29.700 -0.133 0.000 0.947 329 E HN 0.486 nan 8.360 nan 0.000 0.440 330 P HA -0.236 nan 4.420 nan 0.000 0.217 330 P C 1.152 178.312 177.300 -0.233 0.000 1.151 330 P CA 2.049 65.016 63.100 -0.222 0.000 0.849 330 P CB 0.143 31.774 31.700 -0.115 0.000 0.787 331 K N -1.149 119.139 120.400 -0.187 0.000 2.360 331 K HA -0.104 4.053 4.320 -0.271 0.000 0.201 331 K C 0.517 177.010 176.600 -0.179 0.000 1.046 331 K CA 1.428 57.616 56.287 -0.165 0.000 0.945 331 K CB -0.509 31.912 32.500 -0.132 0.000 0.750 331 K HN 0.103 nan 8.250 nan 0.000 0.464 332 D N 1.237 121.497 120.400 -0.233 0.000 2.368 332 D HA 0.056 4.534 4.640 -0.271 0.000 0.218 332 D C 0.305 176.417 176.300 -0.313 0.000 1.112 332 D CA 0.127 53.987 54.000 -0.234 0.000 0.834 332 D CB 0.403 41.061 40.800 -0.235 0.000 0.953 332 D HN 0.239 nan 8.370 nan 0.000 0.505 333 R N 0.418 120.671 120.500 -0.412 0.000 2.702 333 R HA 0.096 4.273 4.340 -0.271 0.000 0.314 333 R C 1.594 177.750 176.300 -0.242 0.000 1.152 333 R CA -0.016 55.703 56.100 -0.635 0.000 1.097 333 R CB 0.249 29.922 30.300 -1.045 0.000 1.343 333 R HN -0.001 nan 8.270 nan 0.000 0.575 334 S N -0.540 115.094 115.700 -0.110 0.000 2.428 334 S HA -0.035 4.272 4.470 -0.271 0.000 0.230 334 S C 0.623 175.262 174.600 0.065 0.000 1.014 334 S CA 0.570 58.757 58.200 -0.022 0.000 0.957 334 S CB 0.308 63.492 63.200 -0.025 0.000 0.784 334 S HN 0.317 nan 8.310 nan 0.000 0.499 335 E N 0.000 120.269 120.200 0.114 0.000 2.725 335 E HA 0.000 4.187 4.350 -0.271 0.000 0.291 335 E CA 0.000 56.520 56.400 0.199 0.000 0.976 335 E CB 0.000 29.764 29.700 0.107 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440