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 2o3o_1_C DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEK XXXXXXKTVQ EYFTVNALES TILDT 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.344 176.600 -0.427 0.000 0.988 34 K CA 0.000 56.031 56.287 -0.427 0.000 0.838 34 K CB 0.000 31.919 32.500 -0.969 0.000 1.064 35 E N -0.853 119.099 120.200 -0.413 0.000 2.364 35 E HA 0.112 4.462 4.350 -0.000 0.000 0.203 35 E C 1.653 178.130 176.600 -0.204 0.000 0.888 35 E CA 1.604 57.867 56.400 -0.229 0.000 0.989 35 E CB -0.117 29.524 29.700 -0.098 0.000 0.985 35 E HN 0.774 nan 8.360 nan 0.000 0.499 36 Y N 0.350 120.626 120.300 -0.040 0.000 2.193 36 Y HA -0.123 4.426 4.550 -0.000 0.000 0.285 36 Y C 2.013 177.884 175.900 -0.048 0.000 1.166 36 Y CA 1.524 59.595 58.100 -0.049 0.000 1.181 36 Y CB -1.021 37.412 38.460 -0.045 0.000 0.976 36 Y HN 0.062 nan 8.280 nan 0.000 0.520 37 E N 1.183 121.195 120.200 -0.312 0.000 2.028 37 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 37 E C 2.209 178.748 176.600 -0.103 0.000 0.988 37 E CA 1.655 57.971 56.400 -0.139 0.000 0.799 37 E CB -0.592 28.967 29.700 -0.235 0.000 0.755 37 E HN 0.295 nan 8.360 nan 0.000 0.447 38 V N 1.079 120.906 119.914 -0.145 0.000 2.324 38 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 38 V C 2.295 178.353 176.094 -0.060 0.000 1.060 38 V CA 1.596 63.837 62.300 -0.098 0.000 1.042 38 V CB -0.485 31.277 31.823 -0.101 0.000 0.650 38 V HN 0.341 nan 8.190 nan 0.000 0.450 39 I N -0.408 120.131 120.570 -0.051 0.000 2.286 39 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 39 I C 2.397 178.506 176.117 -0.014 0.000 1.104 39 I CA 1.486 62.767 61.300 -0.030 0.000 1.397 39 I CB -1.141 36.835 38.000 -0.041 0.000 1.072 39 I HN 0.353 nan 8.210 nan 0.000 0.417 40 K N 1.275 121.672 120.400 -0.004 0.000 2.009 40 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 40 K C 1.714 178.319 176.600 0.008 0.000 1.049 40 K CA 1.847 58.136 56.287 0.004 0.000 0.929 40 K CB -0.327 32.186 32.500 0.023 0.000 0.714 40 K HN 0.443 nan 8.250 nan 0.000 0.440 41 N N 0.740 119.443 118.700 0.004 0.000 2.494 41 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 41 N C 0.654 176.196 175.510 0.054 0.000 1.076 41 N CA 1.102 54.168 53.050 0.027 0.000 0.908 41 N CB -0.060 38.437 38.487 0.017 0.000 0.967 41 N HN 0.077 nan 8.380 nan 0.000 0.449 42 D N 1.169 121.585 120.400 0.026 0.000 2.117 42 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 42 D C 2.068 178.429 176.300 0.102 0.000 0.987 42 D CA 0.789 54.819 54.000 0.050 0.000 0.829 42 D CB -0.127 40.690 40.800 0.029 0.000 0.961 42 D HN 0.123 nan 8.370 nan 0.000 0.460 43 V N 0.559 120.530 119.914 0.095 0.000 2.515 43 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 43 V C 2.338 178.468 176.094 0.059 0.000 1.058 43 V CA 1.356 63.742 62.300 0.142 0.000 1.064 43 V CB -0.379 31.529 31.823 0.141 0.000 0.675 43 V HN 0.069 nan 8.190 nan 0.000 0.461 44 E N 0.326 120.548 120.200 0.037 0.000 2.023 44 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 44 E C 2.106 178.704 176.600 -0.002 0.000 1.003 44 E CA 1.683 58.085 56.400 0.002 0.000 0.809 44 E CB -0.312 29.401 29.700 0.022 0.000 0.755 44 E HN 0.709 nan 8.360 nan 0.000 0.449 45 H N 0.083 119.134 119.070 -0.033 0.000 2.561 45 H HA 0.045 4.601 4.556 -0.000 0.000 0.278 45 H C -0.135 175.174 175.328 -0.032 0.000 1.014 45 H CA 0.828 56.855 56.048 -0.035 0.000 1.211 45 H CB 0.043 29.792 29.762 -0.022 0.000 1.365 45 H HN 0.085 nan 8.280 nan 0.000 0.594 49 A N 1.085 123.731 122.820 -0.291 0.000 1.908 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 49 A C 0.987 178.447 177.584 -0.206 0.000 1.181 49 A CA 2.280 54.188 52.037 -0.216 0.000 0.627 49 A CB -0.425 18.538 19.000 -0.062 0.000 0.818 49 A HN 0.312 nan 8.150 nan 0.000 0.445 50 D N -0.934 119.357 120.400 -0.181 0.000 2.325 50 D HA 0.098 4.738 4.640 -0.000 0.000 0.225 50 D C -0.429 175.727 176.300 -0.240 0.000 1.096 50 D CA 0.108 54.029 54.000 -0.132 0.000 0.844 50 D CB -0.394 40.408 40.800 0.003 0.000 0.925 50 D HN 0.548 nan 8.370 nan 0.000 0.513 51 H N -0.138 118.707 119.070 -0.375 0.000 2.672 51 H HA -0.169 4.387 4.556 -0.000 0.000 0.325 51 H C -0.123 175.006 175.328 -0.332 0.000 1.158 51 H CA 0.402 56.214 56.048 -0.392 0.000 1.134 51 H CB -1.761 27.638 29.762 -0.604 0.000 1.553 51 H HN 0.296 nan 8.280 nan 0.000 0.419 52 I N 1.693 122.085 120.570 -0.296 0.000 2.354 52 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 52 I C 0.723 176.504 176.117 -0.560 0.000 0.989 52 I CA -0.365 60.748 61.300 -0.313 0.000 1.188 52 I CB 1.825 39.644 38.000 -0.303 0.000 1.342 52 I HN 0.042 nan 8.210 nan 0.000 0.457 53 T N 5.396 119.697 114.554 -0.421 0.000 2.829 53 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 53 T C -0.706 173.749 174.700 -0.409 0.000 0.990 53 T CA -0.463 61.342 62.100 -0.491 0.000 1.028 53 T CB 0.617 69.364 68.868 -0.202 0.000 0.951 53 T HN 0.251 nan 8.240 nan 0.000 0.460 54 Y N -0.003 120.269 120.300 -0.046 0.000 2.509 54 Y HA 0.674 5.224 4.550 -0.000 0.000 0.341 54 Y C 0.373 176.254 175.900 -0.032 0.000 1.038 54 Y CA -1.413 56.657 58.100 -0.049 0.000 1.089 54 Y CB 1.422 39.839 38.460 -0.071 0.000 1.241 54 Y HN 0.519 nan 8.280 nan 0.000 0.468 55 E N 0.972 121.250 120.200 0.131 0.000 2.373 55 E HA 0.364 4.714 4.350 -0.000 0.000 0.251 55 E C -0.241 176.393 176.600 0.056 0.000 0.923 55 E CA -0.559 55.887 56.400 0.077 0.000 0.798 55 E CB 1.512 31.246 29.700 0.056 0.000 1.303 55 E HN 1.033 nan 8.360 nan 0.000 0.412 56 G N 3.530 112.358 108.800 0.047 0.000 2.323 56 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 56 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 56 G C 0.012 174.915 174.900 0.005 0.000 1.040 56 G CA 0.256 45.373 45.100 0.028 0.000 0.942 56 G HN 0.403 nan 8.290 nan 0.000 0.506 57 L N 0.027 121.236 121.223 -0.022 0.000 2.312 57 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 57 L C 0.983 177.794 176.870 -0.097 0.000 1.070 57 L CA -1.064 53.728 54.840 -0.081 0.000 0.805 57 L CB 0.990 42.981 42.059 -0.113 0.000 1.174 57 L HN 0.169 nan 8.230 nan 0.000 0.434 58 N N 2.090 120.722 118.700 -0.113 0.000 2.454 58 N HA 0.017 4.757 4.740 -0.000 0.000 0.254 58 N C 0.043 175.482 175.510 -0.119 0.000 1.228 58 N CA 0.375 53.372 53.050 -0.089 0.000 0.900 58 N CB 0.959 39.412 38.487 -0.057 0.000 1.089 58 N HN 0.585 nan 8.380 nan 0.000 0.449 59 K N 1.143 121.493 120.400 -0.084 0.000 2.447 59 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 59 K C -0.768 175.801 176.600 -0.052 0.000 1.059 59 K CA -0.109 56.128 56.287 -0.084 0.000 1.065 59 K CB 0.818 33.267 32.500 -0.085 0.000 0.885 59 K HN 0.402 nan 8.250 nan 0.000 0.545 60 E N 1.573 121.753 120.200 -0.033 0.000 2.092 60 E HA 0.297 4.647 4.350 -0.000 0.000 0.271 60 E C -0.432 176.169 176.600 0.002 0.000 0.919 60 E CA -0.408 55.982 56.400 -0.016 0.000 0.760 60 E CB 1.463 31.156 29.700 -0.011 0.000 1.106 60 E HN 0.185 nan 8.360 nan 0.000 0.408 61 A N 3.111 125.929 122.820 -0.002 0.000 2.448 61 A HA 0.445 4.765 4.320 -0.000 0.000 0.239 61 A C 0.702 178.287 177.584 0.001 0.000 1.080 61 A CA 0.228 52.271 52.037 0.011 0.000 0.779 61 A CB 0.156 19.151 19.000 -0.009 0.000 1.026 61 A HN 0.699 nan 8.150 nan 0.000 0.499 62 T N -1.385 113.168 114.554 -0.001 0.000 2.696 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 62 T C -0.928 173.738 174.700 -0.057 0.000 1.095 62 T CA -0.917 61.164 62.100 -0.032 0.000 1.026 62 T CB 1.284 70.123 68.868 -0.049 0.000 1.390 62 T HN 0.541 nan 8.240 nan 0.000 0.513 63 E N -0.392 119.756 120.200 -0.086 0.000 2.202 63 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 63 E C -0.159 176.317 176.600 -0.206 0.000 0.951 63 E CA -0.604 55.703 56.400 -0.155 0.000 0.813 63 E CB 1.837 31.433 29.700 -0.173 0.000 1.151 63 E HN 1.002 nan 8.360 nan 0.000 0.398 64 G N 0.953 109.573 108.800 -0.300 0.000 2.680 64 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 64 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 64 G C -1.705 172.954 174.900 -0.401 0.000 1.355 64 G CA -0.469 44.506 45.100 -0.207 0.000 0.903 64 G HN 0.331 nan 8.290 nan 0.000 0.474 65 Y N -0.721 119.658 120.300 0.133 0.000 2.492 65 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 65 Y C 0.414 176.376 175.900 0.103 0.000 0.997 65 Y CA -0.926 57.238 58.100 0.106 0.000 1.025 65 Y CB 2.442 40.969 38.460 0.112 0.000 1.263 65 Y HN 0.534 nan 8.280 nan 0.000 0.454 66 R N 3.511 124.133 120.500 0.204 0.000 2.265 66 R HA 0.508 4.848 4.340 -0.000 0.000 0.314 66 R C -1.262 175.071 176.300 0.055 0.000 1.053 66 R CA -0.311 55.855 56.100 0.110 0.000 0.931 66 R CB 0.287 30.630 30.300 0.071 0.000 1.024 66 R HN 0.539 nan 8.270 nan 0.000 0.457 67 I N 3.149 123.693 120.570 -0.043 0.000 2.530 67 I HA 0.308 4.478 4.170 -0.000 0.000 0.297 67 I C 0.239 176.257 176.117 -0.166 0.000 1.011 67 I CA -0.771 60.442 61.300 -0.144 0.000 1.107 67 I CB 1.458 39.234 38.000 -0.374 0.000 1.285 67 I HN 0.661 nan 8.210 nan 0.000 0.436 68 T N 1.461 115.919 114.554 -0.161 0.000 2.824 68 T HA 0.902 5.252 4.350 -0.000 0.000 0.282 68 T C -0.535 173.988 174.700 -0.296 0.000 0.993 68 T CA -0.662 61.315 62.100 -0.204 0.000 0.967 68 T CB 1.894 70.675 68.868 -0.145 0.000 0.960 68 T HN 0.899 nan 8.240 nan 0.000 0.441 69 A N 3.462 126.035 122.820 -0.412 0.000 2.401 69 A HA 0.800 5.120 4.320 -0.000 0.000 0.310 69 A C -0.442 176.883 177.584 -0.432 0.000 1.075 69 A CA -1.058 50.579 52.037 -0.666 0.000 0.746 69 A CB 1.116 19.439 19.000 -1.129 0.000 1.277 69 A HN 0.801 nan 8.150 nan 0.000 0.425 70 N N 0.931 119.395 118.700 -0.393 0.000 2.515 70 N HA 0.413 5.153 4.740 -0.000 0.000 0.279 70 N C -0.397 174.968 175.510 -0.243 0.000 1.164 70 N CA -0.232 52.663 53.050 -0.258 0.000 0.982 70 N CB 0.915 39.280 38.487 -0.203 0.000 1.170 70 N HN 0.679 nan 8.380 nan 0.000 0.474 71 Q N 1.175 120.869 119.800 -0.176 0.000 2.314 71 Q HA 0.143 4.483 4.340 -0.000 0.000 0.257 71 Q C -0.774 175.123 176.000 -0.171 0.000 0.975 71 Q CA -0.464 55.253 55.803 -0.144 0.000 0.933 71 Q CB 0.480 29.161 28.738 -0.095 0.000 1.195 71 Q HN 0.284 nan 8.270 nan 0.000 0.426 72 K N 2.024 122.295 120.400 -0.215 0.000 2.448 72 K HA 0.162 4.482 4.320 -0.000 0.000 0.278 72 K C -0.867 175.469 176.600 -0.440 0.000 1.009 72 K CA 0.265 56.335 56.287 -0.362 0.000 0.995 72 K CB 0.639 32.845 32.500 -0.491 0.000 0.917 72 K HN 0.441 nan 8.250 nan 0.000 0.481 73 S N 4.906 120.370 115.700 -0.393 0.000 2.498 73 S HA 0.457 4.927 4.470 -0.000 0.000 0.324 73 S C -1.080 173.350 174.600 -0.284 0.000 1.071 73 S CA -0.828 57.214 58.200 -0.265 0.000 1.113 73 S CB -0.139 62.978 63.200 -0.137 0.000 0.976 73 S HN 0.428 nan 8.310 nan 0.000 0.462 74 F N 3.544 123.491 119.950 -0.006 0.000 2.412 74 F HA 0.356 4.883 4.527 -0.000 0.000 0.348 74 F C 1.384 177.184 175.800 0.001 0.000 1.102 74 F CA -0.353 57.651 58.000 0.006 0.000 1.196 74 F CB 1.045 40.054 39.000 0.016 0.000 1.144 74 F HN 0.582 nan 8.300 nan 0.000 0.541 75 S N 2.269 118.068 115.700 0.166 0.000 2.707 75 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 75 S C 1.152 175.809 174.600 0.096 0.000 1.179 75 S CA -0.903 57.355 58.200 0.097 0.000 0.992 75 S CB 1.515 64.749 63.200 0.056 0.000 1.030 75 S HN 0.771 nan 8.310 nan 0.000 0.554 76 K N 0.653 121.090 120.400 0.063 0.000 2.032 76 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 76 K C 1.762 178.390 176.600 0.045 0.000 1.048 76 K CA 1.969 58.285 56.287 0.048 0.000 0.927 76 K CB -0.360 32.161 32.500 0.034 0.000 0.712 76 K HN 0.763 nan 8.250 nan 0.000 0.441 77 E N 0.139 120.366 120.200 0.045 0.000 2.208 77 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 77 E C 1.825 178.456 176.600 0.052 0.000 0.988 77 E CA 0.979 57.403 56.400 0.040 0.000 0.828 77 E CB 0.184 29.904 29.700 0.033 0.000 0.763 77 E HN 0.394 nan 8.360 nan 0.000 0.478 78 E N 0.432 120.678 120.200 0.076 0.000 2.072 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 78 E C 2.030 178.682 176.600 0.086 0.000 0.985 78 E CA 0.716 57.178 56.400 0.103 0.000 0.801 78 E CB 0.020 29.824 29.700 0.173 0.000 0.750 78 E HN 0.274 nan 8.360 nan 0.000 0.452 79 I N 1.784 122.395 120.570 0.069 0.000 2.163 79 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 79 I C 2.677 178.796 176.117 0.004 0.000 1.081 79 I CA 1.422 62.731 61.300 0.015 0.000 1.353 79 I CB -0.442 37.556 38.000 -0.004 0.000 1.054 79 I HN 0.159 nan 8.210 nan 0.000 0.407 80 E N 1.912 122.119 120.200 0.012 0.000 2.268 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 80 E C 1.967 178.577 176.600 0.016 0.000 0.995 80 E CA 1.078 57.483 56.400 0.007 0.000 0.836 80 E CB -0.226 29.479 29.700 0.009 0.000 0.763 80 E HN 0.458 nan 8.360 nan 0.000 0.491 81 A N 1.451 124.288 122.820 0.027 0.000 2.216 81 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 81 A C 1.262 178.868 177.584 0.036 0.000 1.160 81 A CA 0.177 52.234 52.037 0.033 0.000 0.725 81 A CB -0.418 18.607 19.000 0.042 0.000 0.784 81 A HN 0.225 nan 8.150 nan 0.000 0.472 82 L N 1.213 122.455 121.223 0.031 0.000 2.334 82 L HA 0.145 4.485 4.340 -0.000 0.000 0.286 82 L C 0.567 177.459 176.870 0.037 0.000 1.108 82 L CA -0.375 54.488 54.840 0.038 0.000 0.875 82 L CB 0.287 42.361 42.059 0.026 0.000 1.246 82 L HN 0.275 nan 8.230 nan 0.000 0.439 83 K N 3.548 123.977 120.400 0.048 0.000 2.414 83 K HA -0.043 4.277 4.320 -0.000 0.000 0.272 83 K C 0.117 176.760 176.600 0.072 0.000 0.993 83 K CA -0.153 56.163 56.287 0.049 0.000 0.964 83 K CB 0.446 32.974 32.500 0.046 0.000 0.925 83 K HN 0.520 nan 8.250 nan 0.000 0.487 84 D N 2.219 122.657 120.400 0.063 0.000 2.708 84 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 84 D C -1.063 175.307 176.300 0.117 0.000 1.146 84 D CA 1.196 55.249 54.000 0.088 0.000 0.662 84 D CB -0.686 40.175 40.800 0.102 0.000 1.059 84 D HN 0.585 nan 8.370 nan 0.000 0.428 85 Q N -0.517 119.308 119.800 0.042 0.000 2.268 85 Q HA 0.310 4.650 4.340 -0.000 0.000 0.266 85 Q C -0.599 175.350 176.000 -0.084 0.000 1.006 85 Q CA -0.862 54.914 55.803 -0.044 0.000 0.824 85 Q CB 2.259 30.942 28.738 -0.092 0.000 1.306 85 Q HN -0.178 nan 8.270 nan 0.000 0.424 86 K N 3.079 123.412 120.400 -0.112 0.000 2.235 86 K HA 0.484 4.804 4.320 -0.000 0.000 0.266 86 K C -2.464 174.041 176.600 -0.158 0.000 0.980 86 K CA -2.084 54.140 56.287 -0.104 0.000 0.849 86 K CB 1.416 33.875 32.500 -0.068 0.000 1.098 86 K HN 0.393 nan 8.250 nan 0.000 0.445 87 P HA 0.280 nan 4.420 nan 0.000 0.274 87 P C -0.342 176.869 177.300 -0.149 0.000 1.231 87 P CA -0.317 62.680 63.100 -0.171 0.000 0.790 87 P CB 0.967 32.590 31.700 -0.129 0.000 0.951 93 S N -1.099 114.659 115.700 0.097 0.000 2.930 93 S HA 0.404 4.874 4.470 -0.000 0.000 0.306 93 S C -0.134 174.497 174.600 0.051 0.000 1.238 93 S CA -0.138 58.102 58.200 0.066 0.000 1.000 93 S CB 0.766 64.006 63.200 0.067 0.000 1.342 93 S HN 0.313 nan 8.310 nan 0.000 0.575 94 D N 1.071 121.495 120.400 0.041 0.000 2.123 94 D HA 0.039 4.679 4.640 -0.000 0.000 0.200 94 D C 1.234 177.554 176.300 0.034 0.000 0.976 94 D CA 1.268 55.286 54.000 0.029 0.000 0.831 94 D CB -0.311 40.502 40.800 0.021 0.000 0.974 94 D HN 0.561 nan 8.370 nan 0.000 0.469 95 D N -0.542 119.889 120.400 0.053 0.000 2.149 95 D HA -0.103 4.537 4.640 -0.000 0.000 0.206 95 D C 0.188 176.542 176.300 0.091 0.000 0.967 95 D CA 0.432 54.469 54.000 0.062 0.000 0.848 95 D CB 0.234 41.073 40.800 0.064 0.000 0.998 95 D HN 0.150 nan 8.370 nan 0.000 0.474 96 H N 0.505 119.579 119.070 0.007 0.000 2.580 96 H HA 0.326 4.882 4.556 -0.000 0.000 0.322 96 H C -0.706 174.632 175.328 0.017 0.000 1.082 96 H CA -0.060 55.994 56.048 0.011 0.000 1.383 96 H CB 0.678 30.446 29.762 0.009 0.000 1.450 96 H HN -0.248 nan 8.280 nan 0.000 0.505 97 K N 3.309 123.462 120.400 -0.411 0.000 2.164 97 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 97 K C -1.098 175.257 176.600 -0.408 0.000 0.951 97 K CA -0.941 55.178 56.287 -0.279 0.000 0.844 97 K CB 2.233 34.633 32.500 -0.167 0.000 1.099 97 K HN 0.263 nan 8.250 nan 0.000 0.435 98 V N 2.586 122.431 119.914 -0.115 0.000 2.311 98 V HA 0.142 4.262 4.120 -0.000 0.000 0.275 98 V C 0.790 176.984 176.094 0.167 0.000 1.022 98 V CA -0.440 61.877 62.300 0.028 0.000 0.830 98 V CB 0.859 32.770 31.823 0.146 0.000 1.012 98 V HN 1.046 nan 8.190 nan 0.000 0.452 99 T N -0.260 114.371 114.554 0.128 0.000 3.092 99 T HA 0.218 4.568 4.350 -0.000 0.000 0.258 99 T C 0.491 175.381 174.700 0.318 0.000 1.031 99 T CA 0.018 62.235 62.100 0.195 0.000 0.925 99 T CB 0.329 69.229 68.868 0.054 0.000 1.036 99 T HN 0.455 nan 8.240 nan 0.000 0.544 100 S N 0.742 116.585 115.700 0.238 0.000 2.733 100 S HA 0.628 5.098 4.470 -0.000 0.000 0.294 100 S C -0.938 173.647 174.600 -0.025 0.000 1.149 100 S CA -0.764 57.517 58.200 0.134 0.000 1.034 100 S CB 0.625 63.880 63.200 0.092 0.000 1.015 100 S HN 0.448 nan 8.310 nan 0.000 0.486 101 L N 4.624 125.735 121.223 -0.187 0.000 2.276 101 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 101 L C 0.250 176.965 176.870 -0.258 0.000 1.061 101 L CA -0.356 54.282 54.840 -0.336 0.000 0.807 101 L CB 1.323 43.039 42.059 -0.572 0.000 1.177 101 L HN 0.554 nan 8.230 nan 0.000 0.429 105 F N 2.671 122.619 119.950 -0.004 0.000 2.484 105 F HA 0.151 4.678 4.527 -0.000 0.000 0.360 105 F C 1.714 177.517 175.800 0.005 0.000 1.101 105 F CA 0.662 58.677 58.000 0.024 0.000 1.251 105 F CB 1.222 40.254 39.000 0.053 0.000 1.132 105 F HN 0.811 nan 8.300 nan 0.000 0.570 106 A N 3.422 126.361 122.820 0.198 0.000 1.883 106 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 106 A C 0.747 178.389 177.584 0.098 0.000 1.186 106 A CA 1.257 53.357 52.037 0.106 0.000 0.624 106 A CB -0.386 18.665 19.000 0.085 0.000 0.822 106 A HN 0.739 nan 8.150 nan 0.000 0.444 107 N N 0.200 118.967 118.700 0.113 0.000 2.284 107 N HA 0.400 5.140 4.740 -0.000 0.000 0.300 107 N C -3.128 172.425 175.510 0.073 0.000 1.047 107 N CA -1.309 51.783 53.050 0.071 0.000 0.821 107 N CB 1.586 40.094 38.487 0.035 0.000 1.337 107 N HN 0.133 nan 8.380 nan 0.000 0.482 108 P HA 0.238 nan 4.420 nan 0.000 0.269 108 P C -0.407 176.859 177.300 -0.057 0.000 1.215 108 P CA -0.011 63.110 63.100 0.035 0.000 0.780 108 P CB 1.088 32.817 31.700 0.048 0.000 0.898 109 I N 1.189 121.675 120.570 -0.140 0.000 2.354 109 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 109 I C 0.668 176.722 176.117 -0.105 0.000 0.989 109 I CA -0.931 60.257 61.300 -0.186 0.000 1.188 109 I CB 1.502 39.275 38.000 -0.378 0.000 1.342 109 I HN 0.326 nan 8.210 nan 0.000 0.457 110 A N 7.863 130.639 122.820 -0.072 0.000 2.488 110 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 110 A C -0.465 177.095 177.584 -0.041 0.000 1.083 110 A CA 0.084 52.096 52.037 -0.042 0.000 0.768 110 A CB 0.089 19.070 19.000 -0.031 0.000 1.017 110 A HN 0.696 nan 8.150 nan 0.000 0.496 111 L N 2.193 123.403 121.223 -0.022 0.000 2.346 111 L HA 0.384 4.724 4.340 -0.000 0.000 0.276 111 L C 0.830 177.697 176.870 -0.005 0.000 1.006 111 L CA -0.540 54.293 54.840 -0.012 0.000 0.817 111 L CB 1.992 44.053 42.059 0.002 0.000 1.272 111 L HN 0.784 nan 8.230 nan 0.000 0.421 112 S N 1.506 117.204 115.700 -0.004 0.000 2.566 112 S HA 0.054 4.524 4.470 -0.000 0.000 0.280 112 S C 1.092 175.692 174.600 0.000 0.000 1.343 112 S CA -0.146 58.053 58.200 -0.002 0.000 1.036 112 S CB 0.660 63.859 63.200 -0.001 0.000 0.866 112 S HN 0.643 nan 8.310 nan 0.000 0.526 113 K N 3.275 123.674 120.400 -0.001 0.000 1.967 113 K HA -0.011 4.309 4.320 -0.000 0.000 0.212 113 K C 1.331 177.930 176.600 -0.002 0.000 1.044 113 K CA 1.125 57.411 56.287 -0.001 0.000 0.942 113 K CB -0.200 32.300 32.500 -0.001 0.000 0.726 113 K HN 0.558 nan 8.250 nan 0.000 0.440 114 K N 0.581 120.981 120.400 -0.001 0.000 2.410 114 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 114 K C 0.311 176.911 176.600 -0.000 0.000 1.023 114 K CA 0.186 56.471 56.287 -0.002 0.000 1.149 114 K CB 0.457 32.956 32.500 -0.002 0.000 0.859 114 K HN 0.105 nan 8.250 nan 0.000 0.514 115 D N 0.903 121.304 120.400 0.002 0.000 2.599 115 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 115 D C 1.066 177.371 176.300 0.009 0.000 1.313 115 D CA -0.140 53.863 54.000 0.005 0.000 0.815 115 D CB 0.306 41.109 40.800 0.005 0.000 1.077 115 D HN 0.104 nan 8.370 nan 0.000 0.492 116 I N 0.558 121.132 120.570 0.006 0.000 2.236 116 I HA -0.300 3.870 4.170 -0.000 0.000 0.249 116 I C 1.732 177.863 176.117 0.024 0.000 1.102 116 I CA 1.586 62.893 61.300 0.011 0.000 1.365 116 I CB 0.343 38.345 38.000 0.003 0.000 1.051 116 I HN 0.031 nan 8.210 nan 0.000 0.420 117 E N 0.232 120.442 120.200 0.016 0.000 2.072 117 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 117 E C 1.776 178.413 176.600 0.061 0.000 0.985 117 E CA 1.402 57.816 56.400 0.023 0.000 0.801 117 E CB -0.150 29.549 29.700 -0.001 0.000 0.750 117 E HN 0.584 nan 8.360 nan 0.000 0.452 118 D N 0.986 121.414 120.400 0.047 0.000 2.097 118 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 118 D C 1.546 177.880 176.300 0.056 0.000 0.984 118 D CA 1.036 55.068 54.000 0.053 0.000 0.826 118 D CB -0.277 40.543 40.800 0.033 0.000 0.973 118 D HN 0.058 nan 8.370 nan 0.000 0.460 119 D N 0.762 121.185 120.400 0.039 0.000 2.133 119 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 119 D C 1.973 178.299 176.300 0.043 0.000 0.997 119 D CA 1.449 55.464 54.000 0.025 0.000 0.840 119 D CB -0.300 40.507 40.800 0.011 0.000 0.947 119 D HN 0.149 nan 8.370 nan 0.000 0.452 120 A N 0.508 123.385 122.820 0.095 0.000 1.877 120 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 120 A C 2.115 179.823 177.584 0.206 0.000 1.186 120 A CA 1.345 53.492 52.037 0.182 0.000 0.620 120 A CB -0.467 18.712 19.000 0.298 0.000 0.822 120 A HN 0.107 nan 8.150 nan 0.000 0.443 121 Q N -0.622 119.328 119.800 0.251 0.000 2.030 121 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 121 Q C 2.545 178.566 176.000 0.035 0.000 0.986 121 Q CA 1.744 57.665 55.803 0.197 0.000 0.843 121 Q CB -0.762 28.096 28.738 0.199 0.000 0.904 121 Q HN 0.637 nan 8.270 nan 0.000 0.420 122 A N 1.160 124.000 122.820 0.032 0.000 1.927 122 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 122 A C 2.111 179.670 177.584 -0.042 0.000 1.185 122 A CA 1.798 53.833 52.037 -0.004 0.000 0.639 122 A CB -0.804 18.195 19.000 -0.002 0.000 0.820 122 A HN 0.371 nan 8.150 nan 0.000 0.451 123 L N -0.084 121.103 121.223 -0.061 0.000 2.017 123 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 123 L C 2.361 179.144 176.870 -0.145 0.000 1.073 123 L CA 2.123 56.899 54.840 -0.108 0.000 0.745 123 L CB -0.777 41.208 42.059 -0.123 0.000 0.894 123 L HN 0.144 nan 8.230 nan 0.000 0.432 124 V N -0.721 119.058 119.914 -0.226 0.000 2.343 124 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 124 V C 2.628 178.605 176.094 -0.195 0.000 1.051 124 V CA 1.808 63.900 62.300 -0.346 0.000 1.036 124 V CB -0.808 30.614 31.823 -0.669 0.000 0.654 124 V HN 0.512 nan 8.190 nan 0.000 0.451 125 S N 0.795 116.428 115.700 -0.111 0.000 2.356 125 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 125 S C 2.111 176.691 174.600 -0.033 0.000 1.032 125 S CA 1.883 60.057 58.200 -0.044 0.000 1.005 125 S CB -0.267 62.923 63.200 -0.017 0.000 0.867 125 S HN 0.821 nan 8.310 nan 0.000 0.449 126 S N 0.054 115.731 115.700 -0.038 0.000 2.503 126 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 126 S C 1.350 175.945 174.600 -0.008 0.000 1.003 126 S CA -0.036 58.153 58.200 -0.019 0.000 0.910 126 S CB 0.093 63.282 63.200 -0.020 0.000 0.790 126 S HN 0.336 nan 8.310 nan 0.000 0.514 127 K N 0.063 120.453 120.400 -0.018 0.000 2.424 127 K HA 0.431 4.751 4.320 -0.000 0.000 0.198 127 K C -0.096 176.510 176.600 0.010 0.000 1.190 127 K CA 0.092 56.400 56.287 0.036 0.000 0.935 127 K CB 0.469 33.033 32.500 0.106 0.000 1.087 127 K HN 0.323 nan 8.250 nan 0.000 0.524 128 I N 2.250 122.757 120.570 -0.104 0.000 2.396 128 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 128 I C 0.308 176.396 176.117 -0.048 0.000 0.999 128 I CA -0.572 60.611 61.300 -0.195 0.000 1.310 128 I CB 1.344 39.054 38.000 -0.483 0.000 1.404 128 I HN 0.123 nan 8.210 nan 0.000 0.496 129 Q N 5.303 125.120 119.800 0.029 0.000 2.315 129 Q HA -0.075 4.265 4.340 -0.000 0.000 0.289 129 Q C -0.174 175.928 176.000 0.170 0.000 1.044 129 Q CA 0.310 56.182 55.803 0.115 0.000 0.920 129 Q CB 0.383 29.233 28.738 0.186 0.000 1.214 129 Q HN 0.590 nan 8.270 nan 0.000 0.392 130 D N 2.143 122.634 120.400 0.151 0.000 2.882 130 D HA -0.216 4.424 4.640 -0.000 0.000 0.229 130 D C 0.765 177.198 176.300 0.221 0.000 1.167 130 D CA 0.962 55.061 54.000 0.164 0.000 0.759 130 D CB -1.297 39.620 40.800 0.195 0.000 1.088 130 D HN 0.858 nan 8.370 nan 0.000 0.425 131 G N 1.322 110.215 108.800 0.156 0.000 2.432 131 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 131 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 131 G C 1.446 176.439 174.900 0.155 0.000 1.135 131 G CA 1.107 46.295 45.100 0.146 0.000 0.767 131 G HN 0.517 nan 8.290 nan 0.000 0.550 132 E N 1.428 121.675 120.200 0.078 0.000 2.219 132 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 132 E C 1.649 178.265 176.600 0.027 0.000 0.998 132 E CA 1.114 57.537 56.400 0.039 0.000 0.818 132 E CB -0.405 29.298 29.700 0.005 0.000 0.741 132 E HN 0.413 nan 8.360 nan 0.000 0.477 133 K N -0.230 120.177 120.400 0.012 0.000 2.444 133 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 133 K C -0.248 176.212 176.600 -0.234 0.000 1.024 133 K CA 0.057 56.255 56.287 -0.148 0.000 1.077 133 K CB 0.104 32.465 32.500 -0.232 0.000 0.833 133 K HN 0.140 nan 8.250 nan 0.000 0.517 134 Y N 1.118 121.457 120.300 0.065 0.000 2.409 134 Y HA 0.282 4.832 4.550 -0.000 0.000 0.339 134 Y C 0.017 176.060 175.900 0.237 0.000 1.033 134 Y CA -0.951 57.247 58.100 0.163 0.000 1.094 134 Y CB 1.530 40.075 38.460 0.141 0.000 1.210 134 Y HN -0.239 nan 8.280 nan 0.000 0.456 135 K N 2.736 123.409 120.400 0.454 0.000 2.259 135 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 135 K C -1.376 175.510 176.600 0.476 0.000 0.936 135 K CA -1.010 55.506 56.287 0.383 0.000 0.810 135 K CB 1.253 33.792 32.500 0.066 0.000 1.143 135 K HN 0.614 nan 8.250 nan 0.000 0.427 136 L N 5.299 126.661 121.223 0.231 0.000 2.499 136 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 136 L C 0.218 177.109 176.870 0.035 0.000 1.195 136 L CA 0.728 55.361 54.840 -0.346 0.000 0.882 136 L CB 0.302 42.155 42.059 -0.344 0.000 1.133 136 L HN 0.920 nan 8.230 nan 0.000 0.483 137 W N 5.233 126.260 121.300 -0.455 0.000 3.008 137 W HA 0.180 4.840 4.660 -0.000 0.000 0.259 137 W C 0.097 176.386 176.519 -0.382 0.000 1.045 137 W CA -0.250 56.805 57.345 -0.483 0.000 1.814 137 W CB 0.579 29.401 29.460 -1.065 0.000 1.089 137 W HN 0.515 nan 8.180 nan 0.000 0.606 138 K N 1.109 121.241 120.400 -0.447 0.000 2.525 138 K HA 0.295 4.615 4.320 -0.000 0.000 0.254 138 K C -1.635 174.790 176.600 -0.292 0.000 0.934 138 K CA -0.437 55.573 56.287 -0.462 0.000 0.802 138 K CB 2.409 34.617 32.500 -0.487 0.000 1.295 138 K HN -0.242 nan 8.250 nan 0.000 0.433 139 V N 3.834 123.609 119.914 -0.232 0.000 2.247 139 V HA 0.108 4.228 4.120 -0.000 0.000 0.262 139 V C -0.259 175.764 176.094 -0.118 0.000 1.096 139 V CA -0.567 61.644 62.300 -0.149 0.000 0.895 139 V CB 0.648 32.403 31.823 -0.114 0.000 1.141 139 V HN 0.673 nan 8.190 nan 0.000 0.478 140 D N 4.096 124.435 120.400 -0.101 0.000 2.336 140 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 140 D C 0.990 177.262 176.300 -0.046 0.000 1.213 140 D CA -0.145 53.811 54.000 -0.073 0.000 0.870 140 D CB 1.167 41.932 40.800 -0.058 0.000 1.076 140 D HN 0.424 nan 8.370 nan 0.000 0.483 141 K N 1.345 121.721 120.400 -0.039 0.000 2.228 141 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 141 K C 2.030 178.623 176.600 -0.011 0.000 1.051 141 K CA 0.530 56.804 56.287 -0.022 0.000 0.960 141 K CB 0.188 32.674 32.500 -0.022 0.000 0.743 141 K HN 0.368 nan 8.250 nan 0.000 0.458 142 S N 1.710 117.403 115.700 -0.012 0.000 2.368 142 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 142 S C 1.689 176.293 174.600 0.007 0.000 1.029 142 S CA 0.895 59.094 58.200 -0.001 0.000 0.988 142 S CB -0.138 63.061 63.200 -0.002 0.000 0.838 142 S HN 0.201 nan 8.310 nan 0.000 0.462 143 K N 1.048 121.450 120.400 0.003 0.000 2.444 143 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 143 K C -0.158 176.451 176.600 0.015 0.000 1.024 143 K CA -0.058 56.238 56.287 0.014 0.000 1.077 143 K CB -0.032 32.472 32.500 0.007 0.000 0.833 143 K HN 0.254 nan 8.250 nan 0.000 0.517 144 K N 1.726 122.131 120.400 0.008 0.000 3.035 144 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 144 K C -0.660 175.938 176.600 -0.004 0.000 1.024 144 K CA 1.202 57.499 56.287 0.016 0.000 0.748 144 K CB -1.563 30.965 32.500 0.047 0.000 1.247 144 K HN 0.590 nan 8.250 nan 0.000 0.482 145 E N -0.294 119.877 120.200 -0.048 0.000 2.416 145 E HA 0.697 5.047 4.350 -0.000 0.000 0.273 145 E C -0.517 176.047 176.600 -0.060 0.000 0.935 145 E CA -1.178 55.159 56.400 -0.104 0.000 0.784 145 E CB 1.816 31.373 29.700 -0.237 0.000 1.301 145 E HN 0.115 nan 8.360 nan 0.000 0.454 146 I N 1.804 122.359 120.570 -0.025 0.000 2.447 146 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 146 I C -0.562 175.566 176.117 0.019 0.000 1.023 146 I CA -0.887 60.401 61.300 -0.019 0.000 1.083 146 I CB 1.467 39.513 38.000 0.077 0.000 1.245 146 I HN 0.426 nan 8.210 nan 0.000 0.434 147 I N 5.714 126.216 120.570 -0.115 0.000 2.392 147 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 147 I C -0.928 175.059 176.117 -0.218 0.000 0.985 147 I CA -0.408 60.867 61.300 -0.043 0.000 1.221 147 I CB 1.278 39.260 38.000 -0.029 0.000 1.366 147 I HN 0.327 nan 8.210 nan 0.000 0.467 148 F N 5.169 125.136 119.950 0.029 0.000 2.520 148 F HA 0.525 5.052 4.527 -0.000 0.000 0.322 148 F C -0.390 175.587 175.800 0.294 0.000 1.103 148 F CA -0.554 57.522 58.000 0.127 0.000 0.926 148 F CB 1.575 40.652 39.000 0.129 0.000 1.154 148 F HN 0.127 nan 8.300 nan 0.000 0.453 149 F N 1.268 121.505 119.950 0.478 0.000 2.443 149 F HA 0.375 4.902 4.527 -0.000 0.000 0.335 149 F C 0.321 176.341 175.800 0.367 0.000 1.104 149 F CA -1.474 56.725 58.000 0.333 0.000 1.013 149 F CB 1.512 40.594 39.000 0.137 0.000 1.136 149 F HN 0.407 nan 8.300 nan 0.000 0.470 150 Q N 1.491 121.536 119.800 0.408 0.000 2.364 150 Q HA 0.314 4.654 4.340 -0.000 0.000 0.267 150 Q C 0.085 176.086 176.000 0.003 0.000 0.999 150 Q CA -0.118 55.641 55.803 -0.074 0.000 0.886 150 Q CB 0.925 29.536 28.738 -0.212 0.000 1.243 150 Q HN 0.855 nan 8.270 nan 0.000 0.415 151 T N 1.056 115.556 114.554 -0.091 0.000 2.910 151 T HA 0.439 4.789 4.350 -0.000 0.000 0.279 151 T C -1.327 173.302 174.700 -0.117 0.000 0.989 151 T CA -0.572 61.482 62.100 -0.077 0.000 0.968 151 T CB 0.947 69.736 68.868 -0.131 0.000 1.135 151 T HN 0.597 nan 8.240 nan 0.000 0.562 152 Y N -0.070 120.087 120.300 -0.237 0.000 2.386 152 Y HA 0.392 4.942 4.550 -0.000 0.000 0.334 152 Y C 0.098 175.912 175.900 -0.143 0.000 1.002 152 Y CA -0.696 57.170 58.100 -0.390 0.000 1.068 152 Y CB 1.241 39.324 38.460 -0.629 0.000 1.203 152 Y HN 1.062 nan 8.280 nan 0.000 0.443 153 E N 4.027 123.839 120.200 -0.647 0.000 2.328 153 E HA -0.275 4.075 4.350 -0.000 0.000 0.233 153 E C 1.069 177.495 176.600 -0.290 0.000 1.219 153 E CA 1.082 57.248 56.400 -0.390 0.000 0.717 153 E CB -1.244 28.317 29.700 -0.232 0.000 1.210 153 E HN 1.246 nan 8.360 nan 0.000 0.381 154 G N -0.129 108.495 108.800 -0.292 0.000 2.168 154 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 154 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 154 G C -0.044 174.624 174.900 -0.386 0.000 0.977 154 G CA 0.687 45.593 45.100 -0.324 0.000 0.659 154 G HN 0.537 nan 8.290 nan 0.000 0.533 155 H N -0.773 118.280 119.070 -0.029 0.000 2.457 155 H HA 0.398 4.954 4.556 -0.000 0.000 0.335 155 H C 0.347 175.635 175.328 -0.068 0.000 1.115 155 H CA -0.935 55.118 56.048 0.009 0.000 1.219 155 H CB 0.619 30.533 29.762 0.253 0.000 1.471 155 H HN 0.255 nan 8.280 nan 0.000 0.491 156 Y N 1.515 121.786 120.300 -0.049 0.000 2.805 156 Y HA -0.093 4.457 4.550 -0.000 0.000 0.337 156 Y C 1.223 176.866 175.900 -0.429 0.000 1.252 156 Y CA 0.283 58.180 58.100 -0.337 0.000 1.515 156 Y CB 0.262 38.204 38.460 -0.862 0.000 1.305 156 Y HN 0.432 nan 8.280 nan 0.000 0.600 157 I N 5.085 125.566 120.570 -0.147 0.000 2.268 157 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 157 I C -0.701 175.110 176.117 -0.509 0.000 1.125 157 I CA -0.385 60.791 61.300 -0.207 0.000 1.236 157 I CB -0.337 37.602 38.000 -0.101 0.000 1.469 157 I HN 0.499 nan 8.210 nan 0.000 0.512 158 Y N 5.362 125.418 120.300 -0.408 0.000 2.717 158 Y HA 0.052 4.602 4.550 -0.000 0.000 0.330 158 Y C 0.764 176.238 175.900 -0.711 0.000 1.217 158 Y CA 0.232 57.886 58.100 -0.743 0.000 1.506 158 Y CB 0.334 38.549 38.460 -0.408 0.000 1.268 158 Y HN 0.539 nan 8.280 nan 0.000 0.561 159 Q N 1.835 121.126 119.800 -0.848 0.000 2.615 159 Q HA 0.443 4.783 4.340 -0.000 0.000 0.298 159 Q C -1.307 174.576 176.000 -0.195 0.000 1.023 159 Q CA -1.486 54.054 55.803 -0.439 0.000 0.768 159 Q CB 1.925 30.419 28.738 -0.406 0.000 1.500 159 Q HN 0.475 nan 8.270 nan 0.000 0.441 160 K N 1.061 121.432 120.400 -0.049 0.000 2.276 160 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 160 K C 0.542 177.221 176.600 0.131 0.000 1.044 160 K CA 0.101 56.417 56.287 0.049 0.000 0.944 160 K CB 0.743 33.265 32.500 0.037 0.000 1.012 160 K HN 0.703 nan 8.250 nan 0.000 0.472 161 T N -1.203 113.467 114.554 0.193 0.000 3.219 161 T HA -0.003 4.347 4.350 -0.000 0.000 0.249 161 T C 0.735 175.513 174.700 0.131 0.000 1.099 161 T CA 0.051 62.277 62.100 0.209 0.000 0.988 161 T CB -0.010 69.010 68.868 0.255 0.000 0.999 161 T HN 0.366 nan 8.240 nan 0.000 0.550 162 D N 2.898 123.358 120.400 0.101 0.000 2.088 162 D HA -0.024 4.616 4.640 -0.000 0.000 0.191 162 D C 0.992 177.338 176.300 0.077 0.000 0.992 162 D CA 1.521 55.566 54.000 0.075 0.000 0.831 162 D CB 0.003 40.839 40.800 0.059 0.000 0.973 162 D HN 0.872 nan 8.370 nan 0.000 0.447 163 N N -2.297 116.451 118.700 0.080 0.000 2.927 163 N HA 0.231 4.971 4.740 -0.000 0.000 0.248 163 N C -2.705 172.853 175.510 0.081 0.000 1.443 163 N CA -0.978 52.117 53.050 0.075 0.000 0.870 163 N CB 1.816 40.339 38.487 0.059 0.000 1.444 163 N HN -0.355 nan 8.380 nan 0.000 0.519 164 P HA 0.016 nan 4.420 nan 0.000 0.223 164 P C 0.779 178.119 177.300 0.067 0.000 1.151 164 P CA 0.792 63.939 63.100 0.080 0.000 0.787 164 P CB 0.151 31.895 31.700 0.073 0.000 0.788 165 S N -0.777 114.956 115.700 0.055 0.000 2.351 165 S HA -0.107 4.363 4.470 -0.000 0.000 0.220 165 S C 1.203 175.827 174.600 0.041 0.000 1.035 165 S CA 1.124 59.350 58.200 0.044 0.000 1.031 165 S CB -0.731 62.491 63.200 0.038 0.000 0.928 165 S HN 0.260 nan 8.310 nan 0.000 0.433 169 G N 3.282 112.159 108.800 0.128 0.000 3.582 169 G HA2 0.662 4.622 3.960 -0.000 0.000 0.302 169 G HA3 0.662 4.622 3.960 -0.000 0.000 0.302 169 G C -1.115 174.040 174.900 0.424 0.000 1.418 169 G CA -0.101 45.142 45.100 0.238 0.000 0.718 169 G HN 0.281 nan 8.290 nan 0.000 0.479 170 Q N -0.204 119.877 119.800 0.468 0.000 2.501 170 Q HA 0.674 5.014 4.340 -0.000 0.000 0.288 170 Q C -1.350 174.763 176.000 0.188 0.000 1.051 170 Q CA -1.085 55.000 55.803 0.471 0.000 0.788 170 Q CB 3.488 32.461 28.738 0.392 0.000 1.469 170 Q HN 0.170 nan 8.270 nan 0.000 0.416 171 V N 1.477 121.420 119.914 0.049 0.000 2.444 171 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 171 V C -0.821 175.375 176.094 0.170 0.000 1.022 171 V CA -0.679 61.572 62.300 -0.082 0.000 0.850 171 V CB 1.825 33.336 31.823 -0.520 0.000 0.992 171 V HN 0.506 nan 8.190 nan 0.000 0.426 172 V N 6.532 126.549 119.914 0.172 0.000 2.334 172 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 172 V C -0.049 176.128 176.094 0.139 0.000 1.016 172 V CA -0.473 61.914 62.300 0.144 0.000 0.832 172 V CB 1.496 33.367 31.823 0.079 0.000 0.999 172 V HN 0.631 nan 8.190 nan 0.000 0.439 173 L N 5.232 126.543 121.223 0.148 0.000 2.305 173 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 173 L C 0.097 176.983 176.870 0.026 0.000 1.085 173 L CA -0.363 54.587 54.840 0.184 0.000 0.813 173 L CB 0.501 42.691 42.059 0.219 0.000 1.157 173 L HN 0.586 nan 8.230 nan 0.000 0.436 174 H N 4.778 123.945 119.070 0.163 0.000 2.459 174 H HA 0.500 5.056 4.556 -0.000 0.000 0.332 174 H C -0.467 174.926 175.328 0.110 0.000 1.094 174 H CA -0.507 55.609 56.048 0.113 0.000 1.224 174 H CB 2.018 31.831 29.762 0.086 0.000 1.449 174 H HN 0.388 nan 8.280 nan 0.000 0.484 175 L N 2.367 123.690 121.223 0.166 0.000 2.313 175 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 175 L C -0.035 176.894 176.870 0.098 0.000 1.010 175 L CA -0.815 54.094 54.840 0.115 0.000 0.814 175 L CB 1.731 43.833 42.059 0.071 0.000 1.304 175 L HN 0.534 nan 8.230 nan 0.000 0.441 176 N N -0.683 118.060 118.700 0.073 0.000 2.369 176 N HA 0.562 5.302 4.740 -0.000 0.000 0.287 176 N C 0.068 175.601 175.510 0.038 0.000 1.067 176 N CA 0.747 53.830 53.050 0.054 0.000 0.888 176 N CB 2.086 40.605 38.487 0.053 0.000 1.616 176 N HN 0.837 nan 8.380 nan 0.000 0.482 177 G N 2.630 111.447 108.800 0.030 0.000 4.026 177 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.309 177 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.309 177 G C -0.070 174.840 174.900 0.017 0.000 1.411 177 G CA 0.090 45.203 45.100 0.021 0.000 1.037 177 G HN 0.538 nan 8.290 nan 0.000 0.687 178 K N 2.355 122.764 120.400 0.015 0.000 3.165 178 K HA 0.196 4.516 4.320 -0.000 0.000 0.259 178 K C 0.391 176.998 176.600 0.012 0.000 1.282 178 K CA 0.052 56.346 56.287 0.011 0.000 1.259 178 K CB -0.682 31.823 32.500 0.007 0.000 1.546 178 K HN 0.504 nan 8.250 nan 0.000 0.384 179 N N 2.556 121.266 118.700 0.017 0.000 2.686 179 N HA -0.191 4.549 4.740 -0.000 0.000 0.261 179 N C -1.145 174.376 175.510 0.018 0.000 1.001 179 N CA 1.138 54.200 53.050 0.020 0.000 0.764 179 N CB -0.605 37.890 38.487 0.013 0.000 0.898 179 N HN 0.542 nan 8.380 nan 0.000 0.544 180 E N -0.146 120.069 120.200 0.025 0.000 2.166 180 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 180 E C 0.020 176.649 176.600 0.049 0.000 0.941 180 E CA -0.830 55.581 56.400 0.019 0.000 0.784 180 E CB 1.812 31.520 29.700 0.014 0.000 1.115 180 E HN -0.037 nan 8.360 nan 0.000 0.399 181 V N 4.079 124.018 119.914 0.041 0.000 2.479 181 V HA -0.051 4.069 4.120 -0.000 0.000 0.281 181 V C 0.949 177.164 176.094 0.201 0.000 1.031 181 V CA 0.214 62.588 62.300 0.123 0.000 1.038 181 V CB 0.808 32.688 31.823 0.095 0.000 0.981 181 V HN 0.656 nan 8.190 nan 0.000 0.478 182 V N 3.731 123.796 119.914 0.252 0.000 2.403 182 V HA 0.079 4.199 4.120 -0.000 0.000 0.239 182 V C 1.020 177.297 176.094 0.306 0.000 1.041 182 V CA 1.481 63.923 62.300 0.238 0.000 1.051 182 V CB 0.642 32.547 31.823 0.137 0.000 0.704 182 V HN 0.941 nan 8.190 nan 0.000 0.472 183 S N -0.180 115.667 115.700 0.245 0.000 2.704 183 S HA 0.773 5.243 4.470 -0.000 0.000 0.296 183 S C -1.116 173.625 174.600 0.235 0.000 1.138 183 S CA -0.575 57.664 58.200 0.065 0.000 0.875 183 S CB 2.272 65.411 63.200 -0.103 0.000 1.151 183 S HN 0.496 nan 8.310 nan 0.000 0.500 184 Y N -1.306 118.992 120.300 -0.004 0.000 2.571 184 Y HA 0.772 5.322 4.550 -0.000 0.000 0.341 184 Y C -1.751 174.158 175.900 0.015 0.000 1.076 184 Y CA -1.090 57.058 58.100 0.080 0.000 1.029 184 Y CB 0.939 39.406 38.460 0.012 0.000 1.308 184 Y HN 0.538 nan 8.280 nan 0.000 0.461 185 D N 2.365 122.912 120.400 0.245 0.000 2.185 185 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 185 D C -1.277 175.141 176.300 0.196 0.000 1.027 185 D CA -0.325 53.750 54.000 0.124 0.000 0.861 185 D CB 2.288 43.189 40.800 0.168 0.000 1.202 185 D HN 0.720 nan 8.370 nan 0.000 0.453 186 Q N 0.540 120.409 119.800 0.115 0.000 2.345 186 Q HA 0.536 4.876 4.340 -0.000 0.000 0.275 186 Q C -1.639 174.468 176.000 0.177 0.000 1.063 186 Q CA -0.665 55.216 55.803 0.130 0.000 0.819 186 Q CB 2.061 30.881 28.738 0.137 0.000 1.356 186 Q HN 0.558 nan 8.270 nan 0.000 0.418 187 T N -0.484 114.234 114.554 0.273 0.000 2.916 187 T HA 0.758 5.108 4.350 -0.000 0.000 0.305 187 T C -0.843 174.106 174.700 0.415 0.000 1.119 187 T CA -0.617 61.695 62.100 0.353 0.000 1.008 187 T CB 1.933 70.945 68.868 0.240 0.000 1.129 187 T HN 0.453 nan 8.240 nan 0.000 0.480 188 T N 2.260 117.013 114.554 0.333 0.000 2.912 188 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 188 T C -0.533 174.197 174.700 0.049 0.000 1.052 188 T CA -0.794 61.459 62.100 0.254 0.000 0.996 188 T CB 1.246 70.285 68.868 0.285 0.000 1.070 188 T HN 0.647 nan 8.240 nan 0.000 0.465 189 L N 2.932 124.167 121.223 0.020 0.000 2.325 189 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 189 L C 0.517 177.307 176.870 -0.134 0.000 1.054 189 L CA -0.566 54.194 54.840 -0.133 0.000 0.804 189 L CB 1.055 43.004 42.059 -0.185 0.000 1.200 189 L HN 0.795 nan 8.230 nan 0.000 0.436 190 E N 0.264 120.293 120.200 -0.284 0.000 2.433 190 E HA 0.459 4.809 4.350 -0.000 0.000 0.273 190 E C -1.056 175.363 176.600 -0.302 0.000 0.950 190 E CA -0.940 55.356 56.400 -0.174 0.000 0.796 190 E CB 1.828 31.464 29.700 -0.107 0.000 1.330 190 E HN 0.449 nan 8.360 nan 0.000 0.455 191 T N 0.770 115.269 114.554 -0.091 0.000 3.655 191 T HA -0.188 4.162 4.350 -0.000 0.000 0.396 191 T C -0.578 174.045 174.700 -0.129 0.000 0.764 191 T CA 0.600 62.658 62.100 -0.070 0.000 2.058 191 T CB -2.017 66.787 68.868 -0.106 0.000 1.737 191 T HN 0.357 nan 8.240 nan 0.000 0.746 192 F N 1.299 121.220 119.950 -0.048 0.000 2.471 192 F HA 0.507 5.034 4.527 -0.000 0.000 0.353 192 F C 1.012 176.774 175.800 -0.062 0.000 1.113 192 F CA -0.141 57.820 58.000 -0.064 0.000 1.262 192 F CB 0.800 39.812 39.000 0.020 0.000 1.146 192 F HN 0.130 nan 8.300 nan 0.000 0.578 193 K N 2.419 122.844 120.400 0.042 0.000 2.507 193 K HA 0.259 4.579 4.320 -0.000 0.000 0.252 193 K C -1.199 175.389 176.600 -0.020 0.000 0.943 193 K CA -0.692 55.596 56.287 0.002 0.000 0.808 193 K CB 1.129 33.609 32.500 -0.033 0.000 1.142 193 K HN 0.614 nan 8.250 nan 0.000 0.426 194 Q N 4.495 124.275 119.800 -0.034 0.000 2.323 194 Q HA 0.179 4.519 4.340 -0.000 0.000 0.257 194 Q C 0.858 176.866 176.000 0.013 0.000 1.022 194 Q CA -0.089 55.685 55.803 -0.048 0.000 0.919 194 Q CB 0.634 29.221 28.738 -0.251 0.000 1.220 194 Q HN 0.668 nan 8.270 nan 0.000 0.427 195 I N -0.804 119.798 120.570 0.052 0.000 3.854 195 I HA 0.194 4.364 4.170 -0.000 0.000 0.312 195 I C 0.323 176.496 176.117 0.093 0.000 1.273 195 I CA 0.069 61.401 61.300 0.054 0.000 1.298 195 I CB 0.565 38.581 38.000 0.026 0.000 1.071 195 I HN 0.402 nan 8.210 nan 0.000 0.428 196 Q N 2.410 122.296 119.800 0.143 0.000 2.268 196 Q HA 0.349 4.689 4.340 -0.000 0.000 0.266 196 Q C -1.305 174.802 176.000 0.179 0.000 1.006 196 Q CA -0.703 55.179 55.803 0.132 0.000 0.824 196 Q CB 2.380 31.170 28.738 0.087 0.000 1.306 196 Q HN 0.182 nan 8.270 nan 0.000 0.424 197 K N 3.264 123.739 120.400 0.125 0.000 2.130 197 K HA 0.430 4.750 4.320 -0.000 0.000 0.268 197 K C -0.995 175.540 176.600 -0.108 0.000 0.983 197 K CA 0.035 56.279 56.287 -0.072 0.000 0.893 197 K CB 1.127 33.597 32.500 -0.050 0.000 1.066 197 K HN 0.717 nan 8.250 nan 0.000 0.450 198 E N 0.885 120.968 120.200 -0.196 0.000 2.430 198 E HA 0.109 4.459 4.350 -0.000 0.000 0.279 198 E C -1.518 175.004 176.600 -0.129 0.000 1.003 198 E CA -0.767 55.566 56.400 -0.112 0.000 0.801 198 E CB 2.034 31.703 29.700 -0.051 0.000 1.313 198 E HN 0.464 nan 8.360 nan 0.000 0.459 199 S N 0.841 116.494 115.700 -0.079 0.000 2.565 199 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 199 S C -0.372 174.211 174.600 -0.029 0.000 1.326 199 S CA -0.392 57.770 58.200 -0.062 0.000 1.045 199 S CB 0.224 63.394 63.200 -0.050 0.000 0.918 199 S HN 0.242 nan 8.310 nan 0.000 0.505 200 L N 4.994 126.213 121.223 -0.006 0.000 2.334 200 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 200 L C 0.522 177.458 176.870 0.110 0.000 1.036 200 L CA -0.906 53.970 54.840 0.060 0.000 0.807 200 L CB 1.309 43.411 42.059 0.072 0.000 1.231 200 L HN 0.647 nan 8.230 nan 0.000 0.438 201 I N -1.083 119.591 120.570 0.174 0.000 2.882 201 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 201 I C 0.737 177.007 176.117 0.255 0.000 1.139 201 I CA -0.427 60.970 61.300 0.162 0.000 1.379 201 I CB 1.233 39.320 38.000 0.145 0.000 1.410 201 I HN 0.722 nan 8.210 nan 0.000 0.594 202 T N 1.914 116.516 114.554 0.080 0.000 2.729 202 T HA 0.270 4.620 4.350 -0.000 0.000 0.298 202 T C 0.300 174.819 174.700 -0.303 0.000 1.013 202 T CA -0.462 61.628 62.100 -0.018 0.000 0.957 202 T CB 0.696 69.516 68.868 -0.080 0.000 1.130 202 T HN 0.775 nan 8.240 nan 0.000 0.526 206 A N 1.520 124.275 122.820 -0.108 0.000 1.908 206 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 206 A C 2.294 179.852 177.584 -0.043 0.000 1.181 206 A CA 1.988 53.996 52.037 -0.048 0.000 0.627 206 A CB -0.621 18.312 19.000 -0.111 0.000 0.818 206 A HN 0.162 nan 8.150 nan 0.000 0.445 207 V N -0.180 119.686 119.914 -0.079 0.000 2.323 207 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 207 V C 2.386 178.488 176.094 0.012 0.000 1.041 207 V CA 2.193 64.470 62.300 -0.039 0.000 1.025 207 V CB -0.841 30.963 31.823 -0.031 0.000 0.656 207 V HN 0.642 nan 8.190 nan 0.000 0.451 208 E N -0.211 119.994 120.200 0.008 0.000 2.097 208 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 208 E C 2.113 178.786 176.600 0.122 0.000 1.000 208 E CA 1.473 57.916 56.400 0.071 0.000 0.804 208 E CB -0.251 29.459 29.700 0.016 0.000 0.740 208 E HN 0.340 nan 8.360 nan 0.000 0.454 209 L N 0.718 121.983 121.223 0.070 0.000 2.083 209 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 209 L C 2.029 178.960 176.870 0.102 0.000 1.083 209 L CA 1.427 56.333 54.840 0.111 0.000 0.752 209 L CB -0.230 41.874 42.059 0.075 0.000 0.899 209 L HN 0.169 nan 8.230 nan 0.000 0.433 210 L N -2.396 118.830 121.223 0.005 0.000 2.027 210 L HA -0.258 4.082 4.340 -0.000 0.000 0.206 210 L C 2.470 179.297 176.870 -0.072 0.000 1.074 210 L CA 1.424 56.186 54.840 -0.130 0.000 0.745 210 L CB -0.660 41.219 42.059 -0.299 0.000 0.898 210 L HN 0.310 nan 8.230 nan 0.000 0.433 211 Y N -0.380 119.867 120.300 -0.088 0.000 2.207 211 Y HA -0.371 4.179 4.550 -0.000 0.000 0.287 211 Y C 2.596 178.502 175.900 0.010 0.000 1.156 211 Y CA 1.702 59.772 58.100 -0.049 0.000 1.182 211 Y CB -0.565 37.890 38.460 -0.008 0.000 0.979 211 Y HN 0.198 nan 8.280 nan 0.000 0.521 212 Y N 1.205 121.464 120.300 -0.068 0.000 2.128 212 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 212 Y C 2.082 177.883 175.900 -0.164 0.000 1.154 212 Y CA 2.304 60.330 58.100 -0.124 0.000 1.149 212 Y CB -0.693 37.749 38.460 -0.029 0.000 0.976 212 Y HN 0.222 nan 8.280 nan 0.000 0.505 213 Q N 0.398 120.033 119.800 -0.275 0.000 2.515 213 Q HA -0.108 4.232 4.340 -0.000 0.000 0.212 213 Q C 0.349 176.180 176.000 -0.282 0.000 0.970 213 Q CA 1.028 56.628 55.803 -0.338 0.000 0.941 213 Q CB -0.424 28.209 28.738 -0.175 0.000 0.998 213 Q HN 0.621 nan 8.270 nan 0.000 0.518 214 N N 0.324 118.838 118.700 -0.309 0.000 2.818 214 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 214 N C -0.053 175.345 175.510 -0.187 0.000 1.108 214 N CA 0.459 53.343 53.050 -0.277 0.000 0.745 214 N CB -0.723 37.627 38.487 -0.228 0.000 1.104 214 N HN 0.160 nan 8.380 nan 0.000 0.557 215 Q N -0.183 119.490 119.800 -0.210 0.000 2.280 215 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 215 Q C -0.099 175.768 176.000 -0.221 0.000 0.903 215 Q CA 0.370 56.037 55.803 -0.225 0.000 0.948 215 Q CB 0.439 28.881 28.738 -0.495 0.000 1.058 215 Q HN 0.521 nan 8.270 nan 0.000 0.493 216 L N 0.917 122.076 121.223 -0.107 0.000 2.415 216 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 216 L C 0.191 177.107 176.870 0.076 0.000 0.984 216 L CA -0.501 54.331 54.840 -0.013 0.000 0.853 216 L CB 1.775 43.901 42.059 0.112 0.000 1.215 216 L HN -0.210 nan 8.230 nan 0.000 0.419 217 K N 1.588 122.031 120.400 0.072 0.000 2.188 217 K HA 0.136 4.456 4.320 -0.000 0.000 0.246 217 K C 0.128 176.832 176.600 0.173 0.000 1.026 217 K CA -0.269 56.116 56.287 0.163 0.000 0.871 217 K CB 0.641 33.318 32.500 0.294 0.000 1.042 217 K HN 0.510 nan 8.250 nan 0.000 0.509 218 E N 0.100 120.402 120.200 0.170 0.000 2.422 218 E HA -0.098 4.252 4.350 -0.000 0.000 0.260 218 E C -0.553 176.162 176.600 0.191 0.000 1.108 218 E CA 0.355 56.815 56.400 0.099 0.000 0.943 218 E CB 0.052 29.810 29.700 0.096 0.000 0.961 218 E HN 0.431 nan 8.360 nan 0.000 0.443 219 Y N -1.069 119.281 120.300 0.083 0.000 3.825 219 Y HA -0.279 4.271 4.550 -0.000 0.000 0.221 219 Y C 0.162 176.094 175.900 0.052 0.000 1.195 219 Y CA 0.555 58.684 58.100 0.049 0.000 1.699 219 Y CB -2.147 36.319 38.460 0.011 0.000 1.531 219 Y HN 0.356 nan 8.280 nan 0.000 0.640 220 S N -1.446 114.341 115.700 0.145 0.000 2.525 220 S HA 0.770 5.240 4.470 -0.000 0.000 0.290 220 S C 0.054 174.687 174.600 0.054 0.000 1.152 220 S CA -0.662 57.624 58.200 0.144 0.000 1.072 220 S CB 2.494 65.789 63.200 0.158 0.000 1.027 220 S HN 0.150 nan 8.310 nan 0.000 0.500 221 T N 2.105 116.697 114.554 0.063 0.000 2.859 221 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 221 T C -0.405 174.310 174.700 0.026 0.000 1.005 221 T CA -0.565 61.545 62.100 0.017 0.000 1.025 221 T CB 1.280 70.163 68.868 0.026 0.000 0.977 221 T HN 0.550 nan 8.240 nan 0.000 0.458 222 V N 5.025 124.945 119.914 0.011 0.000 2.339 222 V HA 0.184 4.304 4.120 -0.000 0.000 0.261 222 V C 1.396 177.515 176.094 0.042 0.000 1.058 222 V CA -0.202 62.120 62.300 0.036 0.000 0.897 222 V CB 0.727 32.578 31.823 0.047 0.000 1.052 222 V HN 0.811 nan 8.190 nan 0.000 0.480 223 K N 2.451 122.878 120.400 0.046 0.000 2.031 223 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 223 K C 0.853 177.498 176.600 0.076 0.000 1.049 223 K CA 1.261 57.579 56.287 0.052 0.000 0.939 223 K CB 0.244 32.770 32.500 0.044 0.000 0.717 223 K HN 0.755 nan 8.250 nan 0.000 0.438 224 S N -1.526 114.232 115.700 0.097 0.000 2.579 224 S HA 0.356 4.826 4.470 -0.000 0.000 0.272 224 S C -1.119 173.573 174.600 0.153 0.000 1.141 224 S CA -1.083 57.197 58.200 0.133 0.000 0.843 224 S CB 2.117 65.421 63.200 0.173 0.000 1.122 224 S HN 0.194 nan 8.310 nan 0.000 0.468 225 C N 2.876 122.282 119.300 0.176 0.000 2.801 225 C HA 0.647 5.107 4.460 -0.000 0.000 0.296 225 C C -0.998 174.251 174.990 0.432 0.000 1.054 225 C CA -0.475 58.671 59.018 0.213 0.000 1.442 225 C CB -0.564 27.170 27.740 -0.009 0.000 1.860 225 C HN 0.811 nan 8.230 nan 0.000 0.459 226 K N 3.288 124.005 120.400 0.529 0.000 2.203 226 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 226 K C -0.825 176.153 176.600 0.630 0.000 0.944 226 K CA -0.352 56.297 56.287 0.603 0.000 0.829 226 K CB 2.328 35.155 32.500 0.545 0.000 1.125 226 K HN 0.625 nan 8.250 nan 0.000 0.430 227 F N 0.283 120.403 119.950 0.284 0.000 2.397 227 F HA 0.590 5.117 4.527 -0.000 0.000 0.331 227 F C 0.516 176.259 175.800 -0.094 0.000 1.090 227 F CA 0.540 58.395 58.000 -0.242 0.000 1.065 227 F CB 1.412 39.998 39.000 -0.691 0.000 1.184 227 F HN 0.683 nan 8.300 nan 0.000 0.499 228 G N 2.815 110.920 108.800 -1.159 0.000 2.364 228 G HA2 0.304 4.264 3.960 -0.000 0.000 0.286 228 G HA3 0.304 4.264 3.960 -0.000 0.000 0.286 228 G C -2.312 171.977 174.900 -1.018 0.000 1.241 228 G CA -0.733 43.934 45.100 -0.722 0.000 0.887 228 G HN 0.561 nan 8.290 nan 0.000 0.484 229 Y N -1.243 118.858 120.300 -0.332 0.000 2.633 229 Y HA 0.740 5.290 4.550 -0.000 0.000 0.339 229 Y C 0.274 176.095 175.900 -0.131 0.000 1.045 229 Y CA -0.688 57.264 58.100 -0.247 0.000 1.098 229 Y CB 2.538 40.872 38.460 -0.211 0.000 1.296 229 Y HN 0.739 nan 8.280 nan 0.000 0.494 230 V N -1.324 118.615 119.914 0.042 0.000 3.049 230 V HA 0.931 5.051 4.120 -0.000 0.000 0.309 230 V C -0.683 175.389 176.094 -0.037 0.000 1.148 230 V CA -1.546 60.749 62.300 -0.008 0.000 0.990 230 V CB 1.330 33.148 31.823 -0.008 0.000 1.039 230 V HN 0.985 nan 8.190 nan 0.000 0.430 231 A N 1.837 124.616 122.820 -0.069 0.000 2.444 231 A HA 0.389 4.709 4.320 -0.000 0.000 0.273 231 A C 0.786 178.321 177.584 -0.082 0.000 1.136 231 A CA 0.045 52.019 52.037 -0.104 0.000 0.799 231 A CB 0.569 19.508 19.000 -0.100 0.000 1.081 231 A HN 1.037 nan 8.150 nan 0.000 0.509 232 Q N 1.096 120.815 119.800 -0.135 0.000 2.123 232 Q HA 0.091 4.431 4.340 -0.000 0.000 0.196 232 Q C -0.736 175.328 176.000 0.108 0.000 0.958 232 Q CA 1.285 57.074 55.803 -0.023 0.000 0.841 232 Q CB 0.137 28.865 28.738 -0.016 0.000 0.915 232 Q HN 0.923 nan 8.270 nan 0.000 0.455 233 Y N -3.454 116.836 120.300 -0.016 0.000 2.620 233 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 233 Y C -3.017 172.867 175.900 -0.026 0.000 1.173 233 Y CA -2.850 55.239 58.100 -0.017 0.000 1.076 233 Y CB 0.435 38.888 38.460 -0.012 0.000 1.336 233 Y HN -0.153 nan 8.280 nan 0.000 0.459 234 P HA 0.450 nan 4.420 nan 0.000 0.282 234 P C -1.091 176.283 177.300 0.122 0.000 1.249 234 P CA -0.193 62.941 63.100 0.057 0.000 0.806 234 P CB 2.159 33.882 31.700 0.038 0.000 0.984 235 L N 1.417 122.670 121.223 0.052 0.000 2.354 235 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 235 L C 1.768 178.640 176.870 0.005 0.000 1.005 235 L CA -0.624 54.246 54.840 0.050 0.000 0.819 235 L CB 1.389 43.479 42.059 0.050 0.000 1.311 235 L HN 0.406 nan 8.230 nan 0.000 0.423 236 T N 0.446 115.003 114.554 0.004 0.000 2.142 236 T HA -0.387 3.963 4.350 -0.000 0.000 0.179 236 T C 1.160 175.847 174.700 -0.023 0.000 1.682 236 T CA 2.654 64.748 62.100 -0.010 0.000 0.955 236 T CB -0.530 68.329 68.868 -0.015 0.000 0.784 236 T HN 0.640 nan 8.240 nan 0.000 0.441 237 S N 0.749 116.426 115.700 -0.039 0.000 2.855 237 S HA 0.375 4.845 4.470 -0.000 0.000 0.249 237 S C -0.679 173.873 174.600 -0.080 0.000 1.033 237 S CA -0.371 57.795 58.200 -0.056 0.000 1.038 237 S CB 0.416 63.581 63.200 -0.060 0.000 0.960 237 S HN 0.535 nan 8.310 nan 0.000 0.548 238 T N 2.184 116.690 114.554 -0.080 0.000 2.928 238 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 238 T C -1.112 173.514 174.700 -0.124 0.000 1.000 238 T CA -0.709 61.321 62.100 -0.116 0.000 0.989 238 T CB 1.688 70.493 68.868 -0.104 0.000 1.005 238 T HN 0.043 nan 8.240 nan 0.000 0.442 239 Q N 1.671 121.371 119.800 -0.168 0.000 2.259 239 Q HA 0.519 4.859 4.340 -0.000 0.000 0.246 239 Q C -0.466 175.379 176.000 -0.257 0.000 0.920 239 Q CA -0.488 55.201 55.803 -0.190 0.000 0.895 239 Q CB 2.035 30.669 28.738 -0.174 0.000 1.220 239 Q HN 0.468 nan 8.270 nan 0.000 0.439 240 V N 4.032 123.729 119.914 -0.362 0.000 2.313 240 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 240 V C 0.115 175.985 176.094 -0.373 0.000 1.017 240 V CA -0.486 61.547 62.300 -0.445 0.000 0.823 240 V CB 0.951 32.290 31.823 -0.806 0.000 1.010 240 V HN 0.545 nan 8.190 nan 0.000 0.443 241 L N 3.994 125.076 121.223 -0.235 0.000 2.375 241 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 241 L C 0.428 177.275 176.870 -0.038 0.000 1.107 241 L CA -0.274 54.488 54.840 -0.130 0.000 0.806 241 L CB 1.433 43.403 42.059 -0.148 0.000 1.146 241 L HN 0.691 nan 8.230 nan 0.000 0.447 242 A N 3.981 126.821 122.820 0.033 0.000 2.356 242 A HA 0.757 5.077 4.320 -0.000 0.000 0.310 242 A C -2.596 174.974 177.584 -0.023 0.000 1.075 242 A CA -1.577 50.480 52.037 0.033 0.000 0.746 242 A CB 1.411 20.408 19.000 -0.004 0.000 1.221 242 A HN 0.392 nan 8.150 nan 0.000 0.443 243 P HA 0.378 nan 4.420 nan 0.000 0.271 243 P C -0.290 176.664 177.300 -0.577 0.000 1.216 243 P CA 0.112 62.779 63.100 -0.721 0.000 0.776 243 P CB 1.244 32.642 31.700 -0.503 0.000 0.881 244 V N -0.727 118.691 119.914 -0.827 0.000 3.159 244 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 244 V C -1.539 174.214 176.094 -0.568 0.000 1.190 244 V CA -1.246 60.776 62.300 -0.463 0.000 1.037 244 V CB 2.011 33.725 31.823 -0.182 0.000 1.060 244 V HN 0.434 nan 8.190 nan 0.000 0.437 245 W N 1.103 122.374 121.300 -0.050 0.000 2.391 245 W HA 0.749 5.409 4.660 -0.000 0.000 0.311 245 W C 0.370 176.911 176.519 0.035 0.000 1.087 245 W CA -0.421 56.950 57.345 0.045 0.000 1.209 245 W CB 1.617 31.130 29.460 0.088 0.000 1.273 245 W HN 0.653 nan 8.180 nan 0.000 0.482 246 R N 4.372 125.055 120.500 0.305 0.000 2.229 246 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 246 R C -0.886 175.558 176.300 0.240 0.000 0.989 246 R CA -0.365 55.815 56.100 0.133 0.000 0.842 246 R CB 0.410 30.593 30.300 -0.194 0.000 1.119 246 R HN 0.577 nan 8.270 nan 0.000 0.456 247 I N 2.846 123.566 120.570 0.250 0.000 2.441 247 I HA 0.274 4.444 4.170 -0.000 0.000 0.295 247 I C -0.217 176.037 176.117 0.228 0.000 0.994 247 I CA -0.713 60.729 61.300 0.236 0.000 1.144 247 I CB 2.420 40.544 38.000 0.206 0.000 1.314 247 I HN 0.510 nan 8.210 nan 0.000 0.445 248 T N 5.430 120.064 114.554 0.134 0.000 2.833 248 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 248 T C -0.485 174.204 174.700 -0.017 0.000 1.015 248 T CA -0.339 61.739 62.100 -0.037 0.000 0.963 248 T CB 1.255 70.124 68.868 0.002 0.000 0.955 248 T HN 0.166 nan 8.240 nan 0.000 0.449 249 V N 4.929 124.824 119.914 -0.032 0.000 2.555 249 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 249 V C -0.097 176.031 176.094 0.057 0.000 1.038 249 V CA -0.917 61.410 62.300 0.045 0.000 0.887 249 V CB 1.885 33.778 31.823 0.116 0.000 0.991 249 V HN 0.882 nan 8.190 nan 0.000 0.434 250 E N 5.694 125.956 120.200 0.103 0.000 2.195 250 E HA 0.726 5.076 4.350 -0.000 0.000 0.271 250 E C -1.276 175.487 176.600 0.272 0.000 0.923 250 E CA -0.583 55.920 56.400 0.173 0.000 0.790 250 E CB 2.396 32.136 29.700 0.067 0.000 1.155 250 E HN 0.721 nan 8.360 nan 0.000 0.402 251 Y N -1.050 119.263 120.300 0.022 0.000 2.905 251 Y HA 0.557 5.107 4.550 -0.000 0.000 0.322 251 Y C -1.418 174.503 175.900 0.035 0.000 1.455 251 Y CA -1.318 56.810 58.100 0.047 0.000 1.083 251 Y CB 1.390 39.893 38.460 0.071 0.000 1.473 251 Y HN 0.394 nan 8.280 nan 0.000 0.449 252 E N 1.448 121.518 120.200 -0.217 0.000 2.238 252 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 252 E C -1.531 174.897 176.600 -0.286 0.000 0.887 252 E CA -1.217 55.022 56.400 -0.270 0.000 0.769 252 E CB 3.109 32.757 29.700 -0.086 0.000 1.187 252 E HN 0.533 nan 8.360 nan 0.000 0.416 261 T N 1.482 115.960 114.554 -0.127 0.000 2.749 261 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 261 T C -0.547 174.074 174.700 -0.132 0.000 0.970 261 T CA -0.734 61.280 62.100 -0.143 0.000 0.980 261 T CB 0.661 69.481 68.868 -0.080 0.000 0.924 261 T HN 0.293 nan 8.240 nan 0.000 0.456 262 V N 2.097 121.897 119.914 -0.190 0.000 2.962 262 V HA 0.518 4.638 4.120 -0.000 0.000 0.313 262 V C -0.424 175.685 176.094 0.025 0.000 1.099 262 V CA -1.348 60.901 62.300 -0.084 0.000 0.971 262 V CB 1.924 33.694 31.823 -0.088 0.000 1.028 262 V HN 0.753 nan 8.190 nan 0.000 0.430 263 Q N 1.381 121.193 119.800 0.021 0.000 2.235 263 Q HA 0.541 4.881 4.340 -0.000 0.000 0.250 263 Q C -0.758 175.163 176.000 -0.132 0.000 0.909 263 Q CA -0.278 55.482 55.803 -0.071 0.000 0.910 263 Q CB 1.973 30.612 28.738 -0.166 0.000 1.223 263 Q HN 0.742 nan 8.270 nan 0.000 0.432 264 E N 1.340 121.370 120.200 -0.283 0.000 2.312 264 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 264 E C -1.574 174.592 176.600 -0.723 0.000 0.894 264 E CA -0.695 55.475 56.400 -0.383 0.000 0.773 264 E CB 1.574 31.068 29.700 -0.342 0.000 1.241 264 E HN 0.420 nan 8.360 nan 0.000 0.432 265 Y N 0.811 120.880 120.300 -0.384 0.000 2.350 265 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 265 Y C -0.693 174.934 175.900 -0.454 0.000 0.961 265 Y CA -0.740 57.206 58.100 -0.257 0.000 1.100 265 Y CB 1.000 39.398 38.460 -0.104 0.000 1.179 265 Y HN 0.336 nan 8.280 nan 0.000 0.454 266 F N 0.791 120.805 119.950 0.107 0.000 2.495 266 F HA 0.537 5.064 4.527 -0.000 0.000 0.327 266 F C -0.036 175.796 175.800 0.053 0.000 1.103 266 F CA -1.037 57.001 58.000 0.064 0.000 0.949 266 F CB 2.133 41.154 39.000 0.035 0.000 1.142 266 F HN 0.272 nan 8.300 nan 0.000 0.457 267 T N 2.918 117.596 114.554 0.206 0.000 2.929 267 T HA 0.452 4.802 4.350 -0.000 0.000 0.331 267 T C -0.242 174.539 174.700 0.134 0.000 1.120 267 T CA -0.524 61.643 62.100 0.112 0.000 0.973 267 T CB 0.339 69.228 68.868 0.035 0.000 1.036 267 T HN 0.223 nan 8.240 nan 0.000 0.502 268 V N 3.851 123.862 119.914 0.162 0.000 2.481 268 V HA 0.281 4.401 4.120 -0.000 0.000 0.286 268 V C 0.773 176.946 176.094 0.132 0.000 1.042 268 V CA -1.104 61.288 62.300 0.154 0.000 0.928 268 V CB 1.317 33.251 31.823 0.185 0.000 0.986 268 V HN 0.841 nan 8.190 nan 0.000 0.462 269 N N 2.712 121.472 118.700 0.099 0.000 2.475 269 N HA 0.212 4.952 4.740 -0.000 0.000 0.267 269 N C 0.974 176.539 175.510 0.092 0.000 1.169 269 N CA 0.179 53.266 53.050 0.061 0.000 0.947 269 N CB 1.150 39.671 38.487 0.057 0.000 1.061 269 N HN 0.853 nan 8.380 nan 0.000 0.466 270 A N 4.821 127.658 122.820 0.029 0.000 2.167 270 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 270 A C 0.767 178.398 177.584 0.078 0.000 1.151 270 A CA 0.244 52.329 52.037 0.080 0.000 0.735 270 A CB -0.025 18.899 19.000 -0.127 0.000 0.802 270 A HN 0.627 nan 8.150 nan 0.000 0.467 271 L N -0.327 120.920 121.223 0.041 0.000 2.371 271 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 271 L C 1.117 178.009 176.870 0.036 0.000 1.124 271 L CA -0.199 54.660 54.840 0.031 0.000 0.816 271 L CB 1.121 43.195 42.059 0.025 0.000 1.129 271 L HN 0.330 nan 8.230 nan 0.000 0.448 272 E N 0.576 120.788 120.200 0.020 0.000 2.463 272 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 272 E C 0.755 177.358 176.600 0.005 0.000 1.041 272 E CA -0.163 56.243 56.400 0.011 0.000 0.879 272 E CB 0.465 30.161 29.700 -0.007 0.000 0.997 272 E HN 0.544 nan 8.360 nan 0.000 0.478 273 S N 0.540 116.248 115.700 0.013 0.000 3.679 273 S HA -0.091 4.379 4.470 -0.000 0.000 0.178 273 S C 1.271 175.880 174.600 0.015 0.000 0.971 273 S CA 0.863 59.071 58.200 0.014 0.000 1.090 273 S CB -0.656 62.559 63.200 0.025 0.000 1.529 273 S HN 0.524 nan 8.310 nan 0.000 0.480 274 T N 0.940 115.498 114.554 0.007 0.000 2.980 274 T HA 0.323 4.673 4.350 -0.000 0.000 0.239 274 T C 0.714 175.417 174.700 0.006 0.000 1.011 274 T CA -0.029 62.075 62.100 0.008 0.000 1.171 274 T CB -0.136 68.735 68.868 0.004 0.000 0.873 274 T HN 0.426 nan 8.240 nan 0.000 0.431 275 I N 2.452 123.023 120.570 0.001 0.000 2.331 275 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 275 I C -0.386 175.732 176.117 0.001 0.000 0.998 275 I CA -0.835 60.466 61.300 0.001 0.000 1.267 275 I CB 1.505 39.504 38.000 -0.002 0.000 1.386 275 I HN 0.278 nan 8.210 nan 0.000 0.476 276 L N 5.150 126.376 121.223 0.004 0.000 2.440 276 L HA 0.366 4.706 4.340 -0.000 0.000 0.262 276 L C -0.048 176.824 176.870 0.004 0.000 1.072 276 L CA -0.474 54.369 54.840 0.005 0.000 0.798 276 L CB 0.731 42.794 42.059 0.007 0.000 1.307 276 L HN 0.497 nan 8.230 nan 0.000 0.475 277 D N -0.713 119.689 120.400 0.004 0.000 2.210 277 D HA 0.507 5.147 4.640 -0.000 0.000 0.249 277 D C -0.940 175.363 176.300 0.004 0.000 1.062 277 D CA 0.002 54.004 54.000 0.004 0.000 0.891 277 D CB 1.242 42.045 40.800 0.005 0.000 1.186 277 D HN 0.497 nan 8.370 nan 0.000 0.432 278 T N 0.000 114.556 114.554 0.004 0.000 3.816 278 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 278 T CA 0.000 62.102 62.100 0.004 0.000 1.349 278 T CB 0.000 68.870 68.868 0.004 0.000 0.612 278 T HN 0.000 nan 8.240 nan 0.000 0.658