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 3gtj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N -0.138 120.264 120.400 0.003 0.000 2.454 2 D HA 0.207 4.847 4.640 0.000 0.000 0.214 2 D C 1.573 177.875 176.300 0.003 0.000 1.088 2 D CA 1.248 55.249 54.000 0.002 0.000 0.855 2 D CB 0.843 41.643 40.800 -0.000 0.000 1.025 2 D HN 0.773 nan 8.370 nan 0.000 0.502 3 Q N 0.039 119.842 119.800 0.005 0.000 2.212 3 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 3 Q C 1.351 177.358 176.000 0.011 0.000 0.950 3 Q CA 0.833 56.641 55.803 0.007 0.000 0.863 3 Q CB 0.266 29.008 28.738 0.007 0.000 0.944 3 Q HN 0.085 nan 8.270 nan 0.000 0.465 4 E N -0.121 120.086 120.200 0.011 0.000 2.418 4 E HA -0.043 4.307 4.350 0.000 0.000 0.197 4 E C 0.788 177.397 176.600 0.015 0.000 1.026 4 E CA 0.423 56.831 56.400 0.013 0.000 0.862 4 E CB 0.139 29.846 29.700 0.012 0.000 0.799 4 E HN 0.275 nan 8.360 nan 0.000 0.518 5 N N 0.044 118.751 118.700 0.012 0.000 2.424 5 N HA -0.074 4.666 4.740 0.000 0.000 0.178 5 N C 1.337 176.856 175.510 0.014 0.000 1.060 5 N CA 0.429 53.485 53.050 0.011 0.000 0.901 5 N CB 0.270 38.761 38.487 0.005 0.000 0.979 5 N HN 0.088 nan 8.380 nan 0.000 0.451 6 E N 1.047 121.255 120.200 0.015 0.000 2.216 6 E HA 0.105 4.455 4.350 0.000 0.000 0.192 6 E C 1.462 178.080 176.600 0.031 0.000 0.973 6 E CA 0.292 56.703 56.400 0.017 0.000 0.851 6 E CB 0.474 30.180 29.700 0.010 0.000 0.804 6 E HN 0.273 nan 8.360 nan 0.000 0.477 7 R N 0.398 120.917 120.500 0.031 0.000 2.080 7 R HA 0.064 4.404 4.340 0.000 0.000 0.222 7 R C 2.311 178.640 176.300 0.048 0.000 1.107 7 R CA 0.883 57.007 56.100 0.040 0.000 0.980 7 R CB -0.461 29.856 30.300 0.030 0.000 0.879 7 R HN 0.205 nan 8.270 nan 0.000 0.439 8 N N 1.213 119.937 118.700 0.040 0.000 2.132 8 N HA -0.227 4.513 4.740 0.000 0.000 0.191 8 N C 1.885 177.433 175.510 0.063 0.000 1.015 8 N CA 1.178 54.254 53.050 0.043 0.000 0.864 8 N CB 0.001 38.508 38.487 0.033 0.000 1.006 8 N HN 0.204 nan 8.380 nan 0.000 0.430 9 I N -0.124 120.489 120.570 0.071 0.000 2.233 9 I HA -0.224 3.946 4.170 0.000 0.000 0.243 9 I C 2.484 178.706 176.117 0.174 0.000 1.093 9 I CA 1.055 62.422 61.300 0.112 0.000 1.380 9 I CB -0.362 37.686 38.000 0.079 0.000 1.067 9 I HN 0.128 nan 8.210 nan 0.000 0.413 10 S N 0.781 116.569 115.700 0.146 0.000 2.370 10 S HA -0.263 4.207 4.470 0.000 0.000 0.226 10 S C 2.240 176.951 174.600 0.186 0.000 1.033 10 S CA 1.583 59.903 58.200 0.201 0.000 1.011 10 S CB -0.391 62.897 63.200 0.147 0.000 0.852 10 S HN 0.452 nan 8.310 nan 0.000 0.457 11 R N -0.153 120.407 120.500 0.101 0.000 2.092 11 R HA 0.013 4.353 4.340 0.000 0.000 0.231 11 R C 2.314 178.637 176.300 0.039 0.000 1.119 11 R CA 1.382 57.509 56.100 0.044 0.000 0.970 11 R CB -0.496 29.821 30.300 0.027 0.000 0.864 11 R HN 0.429 nan 8.270 nan 0.000 0.440 12 L N -0.075 121.198 121.223 0.084 0.000 2.131 12 L HA -0.152 4.188 4.340 0.000 0.000 0.210 12 L C 1.801 178.714 176.870 0.070 0.000 1.092 12 L CA 1.559 56.453 54.840 0.090 0.000 0.759 12 L CB -0.436 41.688 42.059 0.108 0.000 0.903 12 L HN 0.278 nan 8.230 nan 0.000 0.435 13 W N 0.358 121.565 121.300 -0.154 0.000 2.418 13 W HA -0.092 4.569 4.660 0.000 0.000 0.292 13 W C 2.569 178.914 176.519 -0.291 0.000 1.213 13 W CA 1.364 58.423 57.345 -0.477 0.000 1.283 13 W CB -0.194 28.859 29.460 -0.679 0.000 1.119 13 W HN -0.015 nan 8.180 nan 0.000 0.542 14 R N 0.040 120.233 120.500 -0.513 0.000 2.090 14 R HA -0.052 4.288 4.340 0.000 0.000 0.228 14 R C 2.433 178.510 176.300 -0.371 0.000 1.110 14 R CA 1.374 57.091 56.100 -0.637 0.000 0.973 14 R CB -0.651 29.378 30.300 -0.451 0.000 0.869 14 R HN 0.223 nan 8.270 nan 0.000 0.440 15 A N 0.611 123.319 122.820 -0.187 0.000 1.902 15 A HA -0.209 4.111 4.320 0.000 0.000 0.217 15 A C 1.881 179.458 177.584 -0.012 0.000 1.181 15 A CA 1.113 53.100 52.037 -0.083 0.000 0.623 15 A CB -0.650 18.357 19.000 0.012 0.000 0.818 15 A HN 0.361 nan 8.150 nan 0.000 0.443 16 F N 0.833 120.689 119.950 -0.157 0.000 2.043 16 F HA -0.247 4.280 4.527 0.000 0.000 0.297 16 F C 2.409 178.100 175.800 -0.183 0.000 1.121 16 F CA 2.313 60.234 58.000 -0.132 0.000 1.199 16 F CB -0.483 38.344 39.000 -0.288 0.000 0.968 16 F HN 0.279 nan 8.300 nan 0.000 0.478 17 R N -0.479 119.832 120.500 -0.314 0.000 2.113 17 R HA -0.207 4.133 4.340 0.000 0.000 0.244 17 R C 2.046 178.145 176.300 -0.336 0.000 1.142 17 R CA 2.419 58.277 56.100 -0.403 0.000 0.953 17 R CB -0.988 28.978 30.300 -0.557 0.000 0.860 17 R HN 0.313 nan 8.270 nan 0.000 0.438 18 T N 0.228 114.600 114.554 -0.302 0.000 2.867 18 T HA -0.034 4.316 4.350 0.000 0.000 0.268 18 T C 1.737 176.310 174.700 -0.211 0.000 1.057 18 T CA 1.208 63.155 62.100 -0.255 0.000 1.136 18 T CB 0.019 68.737 68.868 -0.250 0.000 0.874 18 T HN 0.103 nan 8.240 nan 0.000 0.466 19 V N 1.713 121.497 119.914 -0.216 0.000 2.407 19 V HA -0.158 3.962 4.120 0.000 0.000 0.248 19 V C 2.560 178.537 176.094 -0.196 0.000 1.055 19 V CA 1.323 63.495 62.300 -0.213 0.000 1.049 19 V CB -0.448 31.297 31.823 -0.130 0.000 0.662 19 V HN 0.386 nan 8.190 nan 0.000 0.455 20 K N 0.429 120.684 120.400 -0.241 0.000 1.991 20 K HA -0.217 4.103 4.320 0.000 0.000 0.212 20 K C 2.121 178.641 176.600 -0.134 0.000 1.049 20 K CA 1.791 57.953 56.287 -0.209 0.000 0.932 20 K CB -0.515 31.793 32.500 -0.320 0.000 0.717 20 K HN 0.533 nan 8.250 nan 0.000 0.441 21 E N 0.657 120.781 120.200 -0.126 0.000 2.147 21 E HA -0.210 4.140 4.350 0.000 0.000 0.199 21 E C 2.001 178.592 176.600 -0.015 0.000 1.005 21 E CA 1.466 57.843 56.400 -0.037 0.000 0.810 21 E CB -0.111 29.577 29.700 -0.020 0.000 0.736 21 E HN 0.251 nan 8.360 nan 0.000 0.460 22 M N 0.104 119.632 119.600 -0.120 0.000 2.123 22 M HA -0.143 4.338 4.480 0.000 0.000 0.263 22 M C 2.133 178.274 176.300 -0.265 0.000 1.069 22 M CA 1.161 56.230 55.300 -0.386 0.000 1.133 22 M CB 0.160 32.414 32.600 -0.577 0.000 1.356 22 M HN 0.015 nan 8.290 nan 0.000 0.415 23 V N 1.936 121.756 119.914 -0.158 0.000 2.287 23 V HA -0.332 3.788 4.120 0.000 0.000 0.248 23 V C 2.354 178.520 176.094 0.120 0.000 1.053 23 V CA 2.466 64.733 62.300 -0.055 0.000 1.027 23 V CB -1.227 30.550 31.823 -0.075 0.000 0.646 23 V HN 0.620 nan 8.190 nan 0.000 0.447 24 K N 0.058 120.500 120.400 0.069 0.000 2.211 24 K HA -0.208 4.112 4.320 0.000 0.000 0.203 24 K C 1.425 178.072 176.600 0.077 0.000 1.050 24 K CA 2.104 58.452 56.287 0.101 0.000 0.945 24 K CB -0.353 32.171 32.500 0.039 0.000 0.732 24 K HN 0.348 nan 8.250 nan 0.000 0.451 25 D N 0.532 120.950 120.400 0.030 0.000 2.317 25 D HA -0.009 4.631 4.640 0.000 0.000 0.211 25 D C 1.708 177.999 176.300 -0.014 0.000 0.966 25 D CA 0.407 54.420 54.000 0.022 0.000 0.876 25 D CB 0.198 41.020 40.800 0.036 0.000 0.927 25 D HN 0.202 nan 8.370 nan 0.000 0.519 26 R N -0.481 120.012 120.500 -0.012 0.000 2.115 26 R HA 0.137 4.477 4.340 0.000 0.000 0.226 26 R C 1.430 177.660 176.300 -0.118 0.000 1.100 26 R CA 1.127 57.212 56.100 -0.026 0.000 0.980 26 R CB 0.021 30.402 30.300 0.134 0.000 0.875 26 R HN 0.246 nan 8.270 nan 0.000 0.445 27 G N -1.139 107.613 108.800 -0.080 0.000 2.834 27 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 27 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 27 G C -0.283 174.521 174.900 -0.160 0.000 0.974 27 G CA -0.638 44.374 45.100 -0.147 0.000 0.826 27 G HN 0.150 nan 8.290 nan 0.000 0.584 28 Y N -0.675 119.667 120.300 0.069 0.000 2.356 28 Y HA 0.721 5.271 4.550 0.000 0.000 0.341 28 Y C 0.160 176.181 175.900 0.203 0.000 1.343 28 Y CA -0.984 57.194 58.100 0.130 0.000 1.570 28 Y CB 0.581 39.101 38.460 0.101 0.000 1.558 28 Y HN 0.033 nan 8.280 nan 0.000 0.557 29 F N 2.411 122.506 119.950 0.240 0.000 2.347 29 F HA 0.610 5.137 4.527 0.000 0.000 0.366 29 F C -1.293 174.571 175.800 0.107 0.000 1.107 29 F CA -1.102 56.983 58.000 0.141 0.000 1.058 29 F CB -0.055 39.024 39.000 0.132 0.000 1.236 29 F HN 0.156 nan 8.300 nan 0.000 0.456 30 I N 4.121 124.502 120.570 -0.314 0.000 2.607 30 I HA 0.224 4.394 4.170 0.000 0.000 0.290 30 I C -0.100 175.790 176.117 -0.378 0.000 1.129 30 I CA -0.973 60.124 61.300 -0.338 0.000 1.042 30 I CB 2.196 40.098 38.000 -0.162 0.000 1.242 30 I HN 0.395 nan 8.210 nan 0.000 0.421 31 T N 2.322 116.658 114.554 -0.362 0.000 2.926 31 T HA 0.033 4.383 4.350 0.000 0.000 0.307 31 T C 0.811 175.428 174.700 -0.138 0.000 1.059 31 T CA 0.256 62.212 62.100 -0.240 0.000 1.122 31 T CB 1.131 69.896 68.868 -0.172 0.000 0.972 31 T HN 0.742 nan 8.240 nan 0.000 0.545 32 Q N 2.046 121.791 119.800 -0.093 0.000 2.364 32 Q HA -0.029 4.311 4.340 0.000 0.000 0.207 32 Q C 2.024 178.003 176.000 -0.035 0.000 0.970 32 Q CA 1.557 57.328 55.803 -0.054 0.000 0.888 32 Q CB -0.052 28.666 28.738 -0.032 0.000 0.951 32 Q HN 0.840 nan 8.270 nan 0.000 0.469 33 E N -0.056 120.123 120.200 -0.035 0.000 2.110 33 E HA -0.234 4.116 4.350 0.000 0.000 0.193 33 E C 1.525 178.124 176.600 -0.002 0.000 0.988 33 E CA 1.178 57.571 56.400 -0.012 0.000 0.804 33 E CB 0.093 29.788 29.700 -0.008 0.000 0.745 33 E HN 0.522 nan 8.360 nan 0.000 0.458 34 E N -0.091 120.091 120.200 -0.030 0.000 2.208 34 E HA -0.115 4.235 4.350 0.000 0.000 0.193 34 E C 1.945 178.537 176.600 -0.014 0.000 0.988 34 E CA 0.578 56.965 56.400 -0.021 0.000 0.828 34 E CB 0.392 30.045 29.700 -0.078 0.000 0.763 34 E HN 0.040 nan 8.360 nan 0.000 0.478 35 V N 1.128 121.016 119.914 -0.044 0.000 2.331 35 V HA -0.127 3.993 4.120 0.000 0.000 0.242 35 V C 1.119 177.213 176.094 -0.000 0.000 1.034 35 V CA 1.431 63.696 62.300 -0.060 0.000 1.027 35 V CB -0.292 31.482 31.823 -0.081 0.000 0.667 35 V HN 0.179 nan 8.190 nan 0.000 0.457 36 E N 1.400 121.613 120.200 0.022 0.000 2.705 36 E HA 0.061 4.411 4.350 0.000 0.000 0.272 36 E C -0.141 176.532 176.600 0.122 0.000 1.528 36 E CA -0.298 56.142 56.400 0.067 0.000 1.750 36 E CB -0.174 29.551 29.700 0.042 0.000 1.439 36 E HN 0.288 nan 8.360 nan 0.000 0.449 37 L N 1.055 122.387 121.223 0.180 0.000 2.342 37 L HA 0.287 4.627 4.340 0.000 0.000 0.285 37 L C -2.452 174.551 176.870 0.220 0.000 1.095 37 L CA -2.044 52.910 54.840 0.191 0.000 0.843 37 L CB 0.164 42.356 42.059 0.221 0.000 1.201 37 L HN -0.115 nan 8.230 nan 0.000 0.445 38 P HA -0.128 nan 4.420 nan 0.000 0.272 38 P C 0.722 177.757 177.300 -0.441 0.000 1.239 38 P CA -0.164 62.900 63.100 -0.061 0.000 0.807 38 P CB 0.485 32.155 31.700 -0.051 0.000 0.951 39 L N 0.145 120.962 121.223 -0.677 0.000 2.141 39 L HA -0.043 4.297 4.340 0.000 0.000 0.209 39 L C 0.877 177.510 176.870 -0.395 0.000 1.094 39 L CA 1.728 56.039 54.840 -0.883 0.000 0.763 39 L CB -0.955 40.685 42.059 -0.698 0.000 0.908 39 L HN 0.278 nan 8.230 nan 0.000 0.437 40 E N 0.660 120.720 120.200 -0.232 0.000 2.404 40 E HA -0.024 4.326 4.350 0.000 0.000 0.261 40 E C 0.330 176.887 176.600 -0.073 0.000 1.074 40 E CA 0.611 56.940 56.400 -0.120 0.000 0.917 40 E CB 0.321 29.972 29.700 -0.081 0.000 0.965 40 E HN 0.254 nan 8.360 nan 0.000 0.433 41 D N -0.058 120.323 120.400 -0.032 0.000 2.495 41 D HA -0.270 4.370 4.640 0.000 0.000 0.175 41 D C 0.751 177.098 176.300 0.079 0.000 1.040 41 D CA 1.395 55.405 54.000 0.016 0.000 1.049 41 D CB -1.200 39.621 40.800 0.035 0.000 1.105 41 D HN 0.503 nan 8.370 nan 0.000 0.457 42 F N 0.938 120.807 119.950 -0.135 0.000 2.622 42 F HA 0.240 4.767 4.527 0.000 0.000 0.288 42 F C 2.211 177.936 175.800 -0.126 0.000 1.120 42 F CA 0.748 58.664 58.000 -0.141 0.000 1.423 42 F CB 0.210 38.984 39.000 -0.377 0.000 1.127 42 F HN -0.199 nan 8.300 nan 0.000 0.588 43 K N 0.822 121.179 120.400 -0.071 0.000 2.103 43 K HA -0.069 4.251 4.320 0.000 0.000 0.207 43 K C 1.003 177.515 176.600 -0.147 0.000 1.048 43 K CA 1.044 57.264 56.287 -0.111 0.000 0.930 43 K CB -0.241 32.211 32.500 -0.080 0.000 0.716 43 K HN 0.311 nan 8.250 nan 0.000 0.444 44 A N -0.131 122.615 122.820 -0.125 0.000 2.624 44 A HA 0.320 4.640 4.320 0.000 0.000 0.267 44 A C 0.433 177.925 177.584 -0.155 0.000 1.282 44 A CA 0.277 52.236 52.037 -0.130 0.000 0.934 44 A CB 0.857 19.801 19.000 -0.093 0.000 1.510 44 A HN 0.258 nan 8.150 nan 0.000 0.477 45 K N -3.352 116.939 120.400 -0.182 0.000 3.571 45 K HA -0.251 4.069 4.320 0.000 0.000 0.275 45 K C -0.248 175.993 176.600 -0.598 0.000 1.034 45 K CA 2.346 58.451 56.287 -0.304 0.000 1.116 45 K CB -1.151 31.235 32.500 -0.189 0.000 1.386 45 K HN 0.752 nan 8.250 nan 0.000 0.466 46 Y N -1.071 118.996 120.300 -0.388 0.000 2.767 46 Y HA 0.295 4.845 4.550 0.000 0.000 0.254 46 Y C 0.565 176.234 175.900 -0.384 0.000 1.133 46 Y CA -0.462 57.358 58.100 -0.468 0.000 1.225 46 Y CB 0.964 38.904 38.460 -0.866 0.000 1.312 46 Y HN 0.089 nan 8.280 nan 0.000 0.560 47 C N 0.030 119.219 119.300 -0.184 0.000 2.924 47 C HA 0.521 4.981 4.460 0.000 0.000 0.399 47 C C 0.144 175.073 174.990 -0.102 0.000 1.795 47 C CA -0.460 58.476 59.018 -0.137 0.000 1.685 47 C CB 1.112 28.770 27.740 -0.136 0.000 2.218 47 C HN 0.479 nan 8.230 nan 0.000 0.474 48 D N -0.454 119.901 120.400 -0.075 0.000 2.595 48 D HA 0.162 4.802 4.640 0.000 0.000 0.268 48 D C 0.383 176.651 176.300 -0.053 0.000 1.181 48 D CA -0.337 53.629 54.000 -0.057 0.000 1.085 48 D CB 0.331 41.109 40.800 -0.038 0.000 1.186 48 D HN 0.347 nan 8.370 nan 0.000 0.621 49 S N -1.513 114.163 115.700 -0.040 0.000 2.803 49 S HA 0.024 4.494 4.470 0.000 0.000 0.226 49 S C 0.964 175.545 174.600 -0.032 0.000 0.962 49 S CA 0.362 58.540 58.200 -0.036 0.000 0.968 49 S CB -0.776 62.407 63.200 -0.028 0.000 0.786 49 S HN 0.445 nan 8.310 nan 0.000 0.527 50 M N -1.079 118.500 119.600 -0.034 0.000 1.957 50 M HA 0.361 4.841 4.480 0.000 0.000 0.281 50 M C 0.872 177.153 176.300 -0.032 0.000 1.076 50 M CA 1.238 56.521 55.300 -0.028 0.000 1.083 50 M CB 0.814 33.401 32.600 -0.021 0.000 1.933 50 M HN 0.196 nan 8.290 nan 0.000 0.667 51 G N 1.246 110.022 108.800 -0.040 0.000 2.174 51 G HA2 -0.068 3.892 3.960 0.000 0.000 0.140 51 G HA3 -0.068 3.892 3.960 0.000 0.000 0.140 51 G C -0.358 174.518 174.900 -0.040 0.000 1.031 51 G CA -0.562 44.512 45.100 -0.043 0.000 0.728 51 G HN 0.319 nan 8.290 nan 0.000 0.496 52 R N 1.139 121.616 120.500 -0.038 0.000 2.198 52 R HA 0.429 4.769 4.340 0.000 0.000 0.339 52 R C -2.693 173.580 176.300 -0.045 0.000 1.020 52 R CA -1.711 54.371 56.100 -0.030 0.000 0.864 52 R CB 1.213 31.502 30.300 -0.018 0.000 1.105 52 R HN 0.032 nan 8.270 nan 0.000 0.463 53 P HA -0.020 nan 4.420 nan 0.000 0.269 53 P C -0.876 176.390 177.300 -0.057 0.000 1.263 53 P CA -0.292 62.761 63.100 -0.079 0.000 0.813 53 P CB 0.681 32.343 31.700 -0.063 0.000 0.868 54 Q N 3.203 122.966 119.800 -0.063 0.000 2.314 54 Q HA 0.161 4.501 4.340 0.000 0.000 0.257 54 Q C 0.967 176.958 176.000 -0.015 0.000 0.975 54 Q CA 0.347 56.135 55.803 -0.025 0.000 0.933 54 Q CB 0.460 29.184 28.738 -0.023 0.000 1.195 54 Q HN 0.243 nan 8.270 nan 0.000 0.426 55 R N 2.783 123.294 120.500 0.018 0.000 2.066 55 R HA 0.026 4.366 4.340 0.000 0.000 0.224 55 R C 1.225 177.589 176.300 0.106 0.000 1.122 55 R CA 1.036 57.157 56.100 0.035 0.000 0.974 55 R CB 0.132 30.490 30.300 0.097 0.000 0.871 55 R HN 0.538 nan 8.270 nan 0.000 0.435 56 K N 0.382 120.860 120.400 0.130 0.000 2.362 56 K HA -0.138 4.182 4.320 0.000 0.000 0.202 56 K C 1.727 178.424 176.600 0.162 0.000 1.045 56 K CA 1.089 57.478 56.287 0.170 0.000 0.936 56 K CB -0.028 32.567 32.500 0.158 0.000 0.747 56 K HN 0.146 nan 8.250 nan 0.000 0.467 57 M N -0.144 119.521 119.600 0.108 0.000 2.561 57 M HA 0.063 4.543 4.480 0.000 0.000 0.238 57 M C 1.296 177.688 176.300 0.152 0.000 1.131 57 M CA 0.644 55.992 55.300 0.078 0.000 1.046 57 M CB 0.361 32.950 32.600 -0.020 0.000 1.532 57 M HN 0.146 nan 8.290 nan 0.000 0.497 58 M N -1.412 118.309 119.600 0.202 0.000 2.545 58 M HA 0.122 4.602 4.480 0.000 0.000 0.264 58 M C 0.594 177.178 176.300 0.472 0.000 1.155 58 M CA 0.064 55.542 55.300 0.296 0.000 1.162 58 M CB 0.195 32.717 32.600 -0.130 0.000 1.330 58 M HN -0.039 nan 8.290 nan 0.000 0.479 59 S N 2.424 118.319 115.700 0.325 0.000 2.599 59 S HA 0.096 4.566 4.470 0.000 0.000 0.303 59 S C -0.401 174.203 174.600 0.007 0.000 1.267 59 S CA 0.292 58.530 58.200 0.063 0.000 1.055 59 S CB -0.385 62.825 63.200 0.017 0.000 0.790 59 S HN 0.331 nan 8.310 nan 0.000 0.500 60 F N -0.767 118.849 119.950 -0.557 0.000 2.665 60 F HA 0.539 5.066 4.527 0.000 0.000 0.308 60 F C -0.586 174.941 175.800 -0.455 0.000 1.112 60 F CA -1.469 56.315 58.000 -0.360 0.000 0.972 60 F CB 0.899 39.876 39.000 -0.038 0.000 1.295 60 F HN 0.561 nan 8.300 nan 0.000 0.440 61 Q N 2.611 122.534 119.800 0.204 0.000 2.414 61 Q HA 0.835 5.175 4.340 0.000 0.000 0.206 61 Q C -1.088 175.065 176.000 0.256 0.000 1.058 61 Q CA -0.653 55.342 55.803 0.320 0.000 1.025 61 Q CB 1.493 30.641 28.738 0.683 0.000 1.196 61 Q HN 1.240 nan 8.270 nan 0.000 0.586 62 A N 1.343 124.272 122.820 0.182 0.000 2.513 62 A HA 0.489 4.809 4.320 0.000 0.000 0.296 62 A C -1.600 176.148 177.584 0.275 0.000 1.052 62 A CA -0.987 51.151 52.037 0.168 0.000 0.714 62 A CB 1.359 20.302 19.000 -0.094 0.000 1.279 62 A HN 0.694 nan 8.150 nan 0.000 0.397 63 N N 2.112 121.050 118.700 0.397 0.000 2.370 63 N HA 0.637 5.377 4.740 0.000 0.000 0.303 63 N C -3.030 172.764 175.510 0.474 0.000 1.103 63 N CA -1.371 51.923 53.050 0.406 0.000 0.848 63 N CB 1.943 40.588 38.487 0.264 0.000 1.235 63 N HN 0.308 nan 8.380 nan 0.000 0.496 64 P HA 0.062 nan 4.420 nan 0.000 0.274 64 P C 0.123 177.474 177.300 0.085 0.000 1.237 64 P CA -0.158 62.991 63.100 0.080 0.000 0.793 64 P CB 0.410 32.062 31.700 -0.080 0.000 0.977 65 T N 0.432 115.050 114.554 0.107 0.000 2.926 65 T HA 0.012 4.362 4.350 0.000 0.000 0.307 65 T C 1.243 175.953 174.700 0.016 0.000 1.059 65 T CA 0.104 62.265 62.100 0.101 0.000 1.122 65 T CB 0.037 69.023 68.868 0.198 0.000 0.972 65 T HN 0.287 nan 8.240 nan 0.000 0.545 66 E N 1.629 121.807 120.200 -0.036 0.000 2.331 66 E HA -0.093 4.257 4.350 0.000 0.000 0.199 66 E C 1.838 178.441 176.600 0.006 0.000 1.008 66 E CA 0.955 57.337 56.400 -0.030 0.000 0.843 66 E CB 0.055 29.722 29.700 -0.055 0.000 0.761 66 E HN 0.772 nan 8.360 nan 0.000 0.507 67 E N -0.676 119.542 120.200 0.030 0.000 2.230 67 E HA -0.055 4.295 4.350 0.000 0.000 0.192 67 E C 1.492 178.121 176.600 0.048 0.000 0.987 67 E CA 0.559 56.981 56.400 0.036 0.000 0.841 67 E CB 0.146 29.876 29.700 0.050 0.000 0.783 67 E HN 0.101 nan 8.360 nan 0.000 0.481 68 S N 0.767 116.510 115.700 0.072 0.000 2.423 68 S HA -0.060 4.410 4.470 0.000 0.000 0.231 68 S C 1.820 176.512 174.600 0.154 0.000 1.014 68 S CA 0.381 58.667 58.200 0.143 0.000 0.965 68 S CB -0.013 63.235 63.200 0.080 0.000 0.785 68 S HN 0.310 nan 8.310 nan 0.000 0.495 69 I N 1.254 121.867 120.570 0.071 0.000 2.315 69 I HA -0.089 4.081 4.170 0.000 0.000 0.248 69 I C 2.534 178.655 176.117 0.008 0.000 1.117 69 I CA 0.999 62.331 61.300 0.053 0.000 1.404 69 I CB -1.538 36.478 38.000 0.028 0.000 1.071 69 I HN 0.296 nan 8.210 nan 0.000 0.419 70 S N 0.487 116.176 115.700 -0.018 0.000 2.419 70 S HA -0.170 4.300 4.470 0.000 0.000 0.235 70 S C 1.892 176.413 174.600 -0.132 0.000 1.019 70 S CA 1.455 59.622 58.200 -0.056 0.000 0.982 70 S CB 0.007 63.180 63.200 -0.045 0.000 0.789 70 S HN 0.455 nan 8.310 nan 0.000 0.490 71 K N -1.105 119.160 120.400 -0.225 0.000 2.370 71 K HA 0.219 4.539 4.320 0.000 0.000 0.194 71 K C -0.731 175.357 176.600 -0.852 0.000 1.070 71 K CA 0.234 56.176 56.287 -0.575 0.000 0.998 71 K CB 0.584 32.617 32.500 -0.779 0.000 0.911 71 K HN 0.343 nan 8.250 nan 0.000 0.533 72 F N 0.585 120.525 119.950 -0.016 0.000 2.959 72 F HA 0.270 4.797 4.527 0.000 0.000 0.379 72 F C -2.354 173.437 175.800 -0.014 0.000 1.215 72 F CA -1.937 56.054 58.000 -0.016 0.000 1.190 72 F CB 1.671 40.653 39.000 -0.031 0.000 1.574 72 F HN -0.190 nan 8.300 nan 0.000 0.575 73 P HA -0.042 nan 4.420 nan 0.000 0.239 73 P C 0.503 177.857 177.300 0.091 0.000 1.184 73 P CA 1.078 64.225 63.100 0.078 0.000 0.760 73 P CB 0.363 32.088 31.700 0.042 0.000 0.884 74 D N -1.202 119.274 120.400 0.126 0.000 2.290 74 D HA 0.022 4.662 4.640 0.000 0.000 0.224 74 D C 1.074 177.429 176.300 0.092 0.000 0.967 74 D CA 0.328 54.389 54.000 0.103 0.000 0.893 74 D CB -0.662 40.203 40.800 0.108 0.000 1.037 74 D HN 0.133 nan 8.370 nan 0.000 0.477 75 M N 0.754 120.399 119.600 0.076 0.000 2.338 75 M HA 0.179 4.659 4.480 0.000 0.000 0.360 75 M C 0.651 176.992 176.300 0.068 0.000 1.547 75 M CA 0.730 56.044 55.300 0.023 0.000 1.001 75 M CB 0.522 33.026 32.600 -0.160 0.000 2.008 75 M HN 0.155 nan 8.290 nan 0.000 0.464 76 G N 2.430 111.329 108.800 0.165 0.000 2.327 76 G HA2 0.141 4.101 3.960 0.000 0.000 0.193 76 G HA3 0.141 4.101 3.960 0.000 0.000 0.193 76 G C -0.649 174.441 174.900 0.317 0.000 1.535 76 G CA -0.190 45.028 45.100 0.197 0.000 0.598 76 G HN 0.608 nan 8.290 nan 0.000 1.134 77 S N 0.522 116.446 115.700 0.374 0.000 2.789 77 S HA 0.629 5.099 4.470 0.000 0.000 0.286 77 S C -1.164 173.697 174.600 0.435 0.000 1.153 77 S CA -0.360 58.129 58.200 0.482 0.000 1.084 77 S CB 1.864 65.340 63.200 0.459 0.000 1.036 77 S HN 0.387 nan 8.310 nan 0.000 0.484 78 L N 3.830 125.168 121.223 0.192 0.000 2.346 78 L HA 0.765 5.105 4.340 0.000 0.000 0.274 78 L C -1.526 175.109 176.870 -0.392 0.000 1.007 78 L CA -0.432 54.284 54.840 -0.208 0.000 0.818 78 L CB 1.463 43.129 42.059 -0.655 0.000 1.284 78 L HN 0.804 nan 8.230 nan 0.000 0.424 79 W N 6.337 127.165 121.300 -0.787 0.000 2.839 79 W HA 0.630 5.290 4.660 0.000 0.000 0.334 79 W C -2.197 174.047 176.519 -0.458 0.000 1.064 79 W CA -0.593 56.277 57.345 -0.791 0.000 1.236 79 W CB 1.821 30.493 29.460 -1.314 0.000 1.405 79 W HN 0.233 nan 8.180 nan 0.000 0.478 80 V N 4.985 124.173 119.914 -1.210 0.000 2.581 80 V HA 0.481 4.601 4.120 0.000 0.000 0.303 80 V C -0.393 175.060 176.094 -1.068 0.000 1.041 80 V CA -0.716 60.992 62.300 -0.986 0.000 0.907 80 V CB 1.831 33.035 31.823 -1.032 0.000 0.994 80 V HN 0.511 nan 8.190 nan 0.000 0.442 81 E N 1.813 121.714 120.200 -0.498 0.000 2.314 81 E HA 0.571 4.921 4.350 0.000 0.000 0.272 81 E C -1.731 174.737 176.600 -0.220 0.000 0.884 81 E CA -0.519 55.771 56.400 -0.183 0.000 0.753 81 E CB 2.636 32.406 29.700 0.116 0.000 1.213 81 E HN 0.492 nan 8.360 nan 0.000 0.432 82 F N 0.653 120.549 119.950 -0.091 0.000 2.457 82 F HA 0.508 5.035 4.527 0.000 0.000 0.330 82 F C 0.183 175.948 175.800 -0.059 0.000 1.069 82 F CA -0.580 57.340 58.000 -0.133 0.000 1.009 82 F CB 1.326 40.304 39.000 -0.037 0.000 1.276 82 F HN 0.312 nan 8.300 nan 0.000 0.492 83 C N 1.579 120.922 119.300 0.072 0.000 2.608 83 C HA 0.349 4.809 4.460 0.000 0.000 0.325 83 C C 0.729 175.782 174.990 0.106 0.000 1.147 83 C CA -0.660 58.423 59.018 0.108 0.000 1.359 83 C CB 0.526 28.322 27.740 0.094 0.000 1.912 83 C HN 0.853 nan 8.230 nan 0.000 0.466 84 D N 1.415 121.885 120.400 0.118 0.000 2.162 84 D HA -0.016 4.624 4.640 0.000 0.000 0.203 84 D C 0.346 176.696 176.300 0.082 0.000 0.967 84 D CA 1.097 55.151 54.000 0.090 0.000 0.840 84 D CB 0.200 41.048 40.800 0.080 0.000 0.972 84 D HN 0.712 nan 8.370 nan 0.000 0.482 85 E N 1.531 121.789 120.200 0.097 0.000 2.265 85 E HA 0.052 4.402 4.350 0.000 0.000 0.272 85 E C -1.569 175.078 176.600 0.080 0.000 1.067 85 E CA -1.166 55.286 56.400 0.086 0.000 0.900 85 E CB 1.291 31.048 29.700 0.096 0.000 1.017 85 E HN 0.057 nan 8.360 nan 0.000 0.431 86 P HA -0.159 nan 4.420 nan 0.000 0.208 86 P C 0.355 177.679 177.300 0.039 0.000 1.195 86 P CA 0.800 63.932 63.100 0.054 0.000 0.927 86 P CB 0.155 31.880 31.700 0.042 0.000 0.778 87 S N -0.197 115.519 115.700 0.027 0.000 2.528 87 S HA 0.307 4.777 4.470 0.000 0.000 0.277 87 S C -0.315 174.295 174.600 0.016 0.000 1.297 87 S CA -0.677 57.528 58.200 0.008 0.000 1.052 87 S CB -0.477 62.727 63.200 0.006 0.000 0.917 87 S HN -0.023 nan 8.310 nan 0.000 0.492 88 V N 3.828 123.740 119.914 -0.003 0.000 2.357 88 V HA 0.773 4.893 4.120 0.000 0.000 0.281 88 V C 0.755 176.843 176.094 -0.011 0.000 1.015 88 V CA -0.583 61.725 62.300 0.014 0.000 0.827 88 V CB 0.496 32.352 31.823 0.055 0.000 1.018 88 V HN 0.848 nan 8.190 nan 0.000 0.432 89 G N 1.706 110.504 108.800 -0.003 0.000 2.494 89 G HA2 0.346 4.306 3.960 0.000 0.000 0.270 89 G HA3 0.346 4.306 3.960 0.000 0.000 0.270 89 G C 0.802 175.694 174.900 -0.013 0.000 1.423 89 G CA 0.099 45.193 45.100 -0.010 0.000 1.055 89 G HN 0.821 nan 8.290 nan 0.000 0.536 90 V N -0.299 119.609 119.914 -0.011 0.000 2.809 90 V HA -0.027 4.093 4.120 0.000 0.000 0.256 90 V C 2.653 178.743 176.094 -0.007 0.000 1.080 90 V CA 2.059 64.352 62.300 -0.011 0.000 1.102 90 V CB -0.557 31.261 31.823 -0.010 0.000 0.705 90 V HN 0.679 nan 8.190 nan 0.000 0.475 91 K N -0.387 120.012 120.400 -0.002 0.000 2.097 91 K HA -0.109 4.211 4.320 0.000 0.000 0.205 91 K C 1.931 178.535 176.600 0.006 0.000 1.050 91 K CA 1.892 58.182 56.287 0.005 0.000 0.938 91 K CB -0.239 32.267 32.500 0.010 0.000 0.718 91 K HN 0.577 nan 8.250 nan 0.000 0.442 92 T N 0.696 115.251 114.554 0.002 0.000 3.043 92 T HA -0.074 4.276 4.350 0.000 0.000 0.263 92 T C 1.593 176.268 174.700 -0.040 0.000 1.094 92 T CA 0.590 62.688 62.100 -0.003 0.000 1.127 92 T CB -0.028 68.847 68.868 0.011 0.000 0.905 92 T HN 0.081 nan 8.240 nan 0.000 0.490 93 M N 1.698 121.275 119.600 -0.039 0.000 2.117 93 M HA 0.037 4.518 4.480 0.000 0.000 0.262 93 M C 1.811 178.104 176.300 -0.012 0.000 1.065 93 M CA 1.459 56.733 55.300 -0.043 0.000 1.114 93 M CB -0.406 32.175 32.600 -0.030 0.000 1.361 93 M HN -0.201 nan 8.290 nan 0.000 0.408 94 K N -0.187 120.211 120.400 -0.004 0.000 2.074 94 K HA -0.109 4.211 4.320 0.000 0.000 0.209 94 K C 1.918 178.529 176.600 0.019 0.000 1.048 94 K CA 2.050 58.339 56.287 0.004 0.000 0.926 94 K CB -1.376 31.126 32.500 0.004 0.000 0.713 94 K HN 0.526 nan 8.250 nan 0.000 0.444 95 T N 0.787 115.362 114.554 0.036 0.000 2.708 95 T HA -0.130 4.220 4.350 0.000 0.000 0.266 95 T C 1.727 176.504 174.700 0.129 0.000 1.037 95 T CA 1.198 63.343 62.100 0.074 0.000 1.146 95 T CB -0.398 68.522 68.868 0.086 0.000 0.865 95 T HN 0.120 nan 8.240 nan 0.000 0.435 96 F N 2.035 121.939 119.950 -0.077 0.000 2.187 96 F HA 0.025 4.552 4.527 0.000 0.000 0.295 96 F C 2.263 178.050 175.800 -0.022 0.000 1.091 96 F CA 0.123 58.072 58.000 -0.084 0.000 1.308 96 F CB -0.698 38.127 39.000 -0.292 0.000 1.030 96 F HN -0.096 nan 8.300 nan 0.000 0.487 97 V N 1.087 120.948 119.914 -0.088 0.000 2.255 97 V HA -0.346 3.774 4.120 0.000 0.000 0.247 97 V C 2.526 178.548 176.094 -0.121 0.000 1.051 97 V CA 1.817 64.031 62.300 -0.142 0.000 1.018 97 V CB -0.876 30.915 31.823 -0.055 0.000 0.641 97 V HN 0.284 nan 8.190 nan 0.000 0.445 98 I N 0.080 120.614 120.570 -0.060 0.000 2.335 98 I HA -0.284 3.886 4.170 0.000 0.000 0.251 98 I C 2.352 178.427 176.117 -0.070 0.000 1.129 98 I CA 2.238 63.506 61.300 -0.054 0.000 1.402 98 I CB -1.608 36.374 38.000 -0.030 0.000 1.069 98 I HN 0.510 nan 8.210 nan 0.000 0.424 99 H N 0.992 119.962 119.070 -0.167 0.000 2.290 99 H HA -0.150 4.406 4.556 0.000 0.000 0.298 99 H C 2.342 177.523 175.328 -0.244 0.000 1.087 99 H CA 2.152 58.073 56.048 -0.212 0.000 1.291 99 H CB 0.143 29.765 29.762 -0.234 0.000 1.369 99 H HN 0.214 nan 8.280 nan 0.000 0.492 100 I N 0.116 120.639 120.570 -0.078 0.000 2.235 100 I HA -0.237 3.933 4.170 0.000 0.000 0.241 100 I C 2.687 178.782 176.117 -0.037 0.000 1.085 100 I CA 1.181 62.481 61.300 -0.001 0.000 1.378 100 I CB -0.515 37.423 38.000 -0.104 0.000 1.076 100 I HN 0.407 nan 8.210 nan 0.000 0.415 101 Q N 1.108 120.864 119.800 -0.073 0.000 2.207 101 Q HA -0.333 4.007 4.340 0.000 0.000 0.215 101 Q C 1.779 177.731 176.000 -0.081 0.000 1.006 101 Q CA 2.535 58.298 55.803 -0.066 0.000 0.903 101 Q CB -0.024 28.675 28.738 -0.065 0.000 0.947 101 Q HN 0.610 nan 8.270 nan 0.000 0.414 102 E N -0.917 119.216 120.200 -0.111 0.000 2.251 102 E HA 0.005 4.355 4.350 0.000 0.000 0.194 102 E C 1.764 178.258 176.600 -0.177 0.000 0.964 102 E CA 0.142 56.462 56.400 -0.132 0.000 0.868 102 E CB 0.214 29.829 29.700 -0.141 0.000 0.828 102 E HN 0.197 nan 8.360 nan 0.000 0.481 103 K N 0.979 121.246 120.400 -0.221 0.000 2.365 103 K HA -0.040 4.280 4.320 0.000 0.000 0.199 103 K C 0.191 176.522 176.600 -0.448 0.000 1.045 103 K CA 0.328 56.401 56.287 -0.357 0.000 0.962 103 K CB -0.178 32.083 32.500 -0.398 0.000 0.759 103 K HN 0.143 nan 8.250 nan 0.000 0.469 104 N N -0.003 118.537 118.700 -0.268 0.000 2.746 104 N HA -0.188 4.553 4.740 0.000 0.000 0.250 104 N C -0.620 174.766 175.510 -0.207 0.000 1.055 104 N CA -0.291 52.647 53.050 -0.186 0.000 0.699 104 N CB -0.952 37.442 38.487 -0.155 0.000 0.919 104 N HN 0.007 nan 8.380 nan 0.000 0.548 105 F N 0.118 120.056 119.950 -0.019 0.000 2.190 105 F HA 0.268 4.795 4.527 0.000 0.000 0.286 105 F C 2.016 177.831 175.800 0.025 0.000 1.025 105 F CA 0.129 58.141 58.000 0.020 0.000 1.135 105 F CB 0.256 39.273 39.000 0.029 0.000 1.748 105 F HN 0.112 nan 8.300 nan 0.000 0.542 106 Q N -1.468 118.516 119.800 0.306 0.000 2.181 106 Q HA 0.172 4.512 4.340 0.000 0.000 0.244 106 Q C -0.945 175.129 176.000 0.123 0.000 0.745 106 Q CA 0.282 56.187 55.803 0.169 0.000 0.934 106 Q CB 1.570 30.401 28.738 0.156 0.000 1.220 106 Q HN 0.562 nan 8.270 nan 0.000 0.478 107 T N 0.112 114.734 114.554 0.114 0.000 2.841 107 T HA 0.592 4.942 4.350 0.000 0.000 0.285 107 T C -0.477 174.219 174.700 -0.006 0.000 0.991 107 T CA -0.543 61.586 62.100 0.048 0.000 0.966 107 T CB 1.633 70.525 68.868 0.040 0.000 0.962 107 T HN 0.183 nan 8.240 nan 0.000 0.438 108 G N 3.317 112.139 108.800 0.036 0.000 2.660 108 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 108 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 108 G C -0.487 174.522 174.900 0.183 0.000 1.329 108 G CA -0.581 44.589 45.100 0.117 0.000 1.000 108 G HN 0.631 nan 8.290 nan 0.000 0.514 109 I N 2.248 122.884 120.570 0.110 0.000 2.353 109 I HA 0.423 4.593 4.170 0.000 0.000 0.293 109 I C -0.874 175.275 176.117 0.053 0.000 0.992 109 I CA -0.965 60.373 61.300 0.064 0.000 1.268 109 I CB 1.299 39.261 38.000 -0.064 0.000 1.387 109 I HN 0.434 nan 8.210 nan 0.000 0.478 110 F N 6.482 126.331 119.950 -0.168 0.000 2.500 110 F HA 0.481 5.008 4.527 0.000 0.000 0.349 110 F C -0.706 174.927 175.800 -0.280 0.000 1.127 110 F CA -0.682 57.105 58.000 -0.354 0.000 0.998 110 F CB 1.318 40.071 39.000 -0.412 0.000 1.237 110 F HN 0.112 nan 8.300 nan 0.000 0.439 111 V N 7.480 126.864 119.914 -0.883 0.000 2.364 111 V HA 0.218 4.338 4.120 0.000 0.000 0.272 111 V C -0.424 175.108 176.094 -0.936 0.000 1.036 111 V CA -0.563 61.196 62.300 -0.902 0.000 0.880 111 V CB 0.027 31.236 31.823 -1.024 0.000 0.991 111 V HN 0.675 nan 8.190 nan 0.000 0.460 112 Y N 2.740 122.651 120.300 -0.649 0.000 2.618 112 Y HA 0.601 5.151 4.550 0.000 0.000 0.326 112 Y C 1.201 176.977 175.900 -0.206 0.000 1.168 112 Y CA -1.128 56.682 58.100 -0.484 0.000 1.269 112 Y CB 0.961 39.204 38.460 -0.361 0.000 1.388 112 Y HN 0.545 nan 8.280 nan 0.000 0.528 113 Q N -0.571 119.303 119.800 0.124 0.000 2.390 113 Q HA 0.197 4.537 4.340 0.000 0.000 0.216 113 Q C 0.112 176.206 176.000 0.157 0.000 0.916 113 Q CA 0.601 56.453 55.803 0.083 0.000 0.911 113 Q CB 0.205 28.983 28.738 0.066 0.000 1.035 113 Q HN 0.655 nan 8.270 nan 0.000 0.541 114 N N 0.643 119.485 118.700 0.236 0.000 2.905 114 N HA 0.113 4.853 4.740 0.000 0.000 0.237 114 N C -0.467 175.149 175.510 0.176 0.000 1.017 114 N CA 1.122 54.270 53.050 0.164 0.000 1.127 114 N CB 0.556 39.090 38.487 0.079 0.000 1.608 114 N HN 0.380 nan 8.380 nan 0.000 0.522 115 N N -0.528 118.175 118.700 0.005 0.000 3.348 115 N HA 0.198 4.938 4.740 0.000 0.000 0.233 115 N C -1.729 173.545 175.510 -0.394 0.000 1.440 115 N CA -0.531 52.380 53.050 -0.232 0.000 0.887 115 N CB 1.102 39.543 38.487 -0.077 0.000 1.410 115 N HN -0.164 nan 8.380 nan 0.000 0.502 116 I N 0.812 121.113 120.570 -0.449 0.000 2.412 116 I HA 0.360 4.530 4.170 0.000 0.000 0.296 116 I C 0.730 176.753 176.117 -0.157 0.000 0.987 116 I CA -0.433 60.678 61.300 -0.315 0.000 1.180 116 I CB 1.427 39.224 38.000 -0.338 0.000 1.340 116 I HN 0.764 nan 8.210 nan 0.000 0.455 117 T N 2.604 117.096 114.554 -0.102 0.000 2.884 117 T HA 0.255 4.606 4.350 0.000 0.000 0.298 117 T C -1.888 172.780 174.700 -0.054 0.000 0.998 117 T CA -1.460 60.602 62.100 -0.063 0.000 1.124 117 T CB 1.126 69.969 68.868 -0.042 0.000 0.931 117 T HN 0.339 nan 8.240 nan 0.000 0.531 118 P HA -0.055 nan 4.420 nan 0.000 0.223 118 P C 1.494 178.779 177.300 -0.026 0.000 1.144 118 P CA 0.630 63.710 63.100 -0.032 0.000 0.783 118 P CB 0.052 31.737 31.700 -0.024 0.000 0.771 119 S N -1.709 113.977 115.700 -0.025 0.000 2.561 119 S HA 0.078 4.548 4.470 0.000 0.000 0.225 119 S C 1.638 176.225 174.600 -0.021 0.000 0.977 119 S CA 0.852 59.041 58.200 -0.019 0.000 0.926 119 S CB -0.490 62.700 63.200 -0.016 0.000 0.769 119 S HN 0.096 nan 8.310 nan 0.000 0.533 120 A N 0.626 123.429 122.820 -0.028 0.000 2.035 120 A HA 0.401 4.721 4.320 0.000 0.000 0.208 120 A C 1.968 179.535 177.584 -0.027 0.000 1.206 120 A CA 0.059 52.078 52.037 -0.029 0.000 0.773 120 A CB -0.297 18.681 19.000 -0.038 0.000 0.878 120 A HN 0.525 nan 8.150 nan 0.000 0.469 121 M N -0.316 119.265 119.600 -0.032 0.000 2.374 121 M HA -0.103 4.377 4.480 0.000 0.000 0.264 121 M C 2.028 178.317 176.300 -0.019 0.000 1.067 121 M CA 1.537 56.821 55.300 -0.027 0.000 1.103 121 M CB -0.275 32.305 32.600 -0.032 0.000 1.402 121 M HN 0.394 nan 8.290 nan 0.000 0.444 122 K N 1.041 121.431 120.400 -0.017 0.000 2.097 122 K HA -0.082 4.238 4.320 0.000 0.000 0.206 122 K C 0.652 177.246 176.600 -0.011 0.000 1.049 122 K CA 1.021 57.300 56.287 -0.013 0.000 0.933 122 K CB 0.115 32.608 32.500 -0.012 0.000 0.717 122 K HN 0.152 nan 8.250 nan 0.000 0.442 123 L N 1.629 122.846 121.223 -0.011 0.000 2.956 123 L HA 0.188 4.528 4.340 0.000 0.000 0.232 123 L C 0.521 177.387 176.870 -0.006 0.000 1.291 123 L CA 0.111 54.946 54.840 -0.009 0.000 1.122 123 L CB 0.277 42.330 42.059 -0.010 0.000 1.461 123 L HN 0.028 nan 8.230 nan 0.000 0.470 124 V N 1.587 121.498 119.914 -0.005 0.000 2.784 124 V HA 0.110 4.230 4.120 0.000 0.000 0.231 124 V C -0.662 175.433 176.094 0.001 0.000 1.128 124 V CA 0.662 62.962 62.300 0.000 0.000 1.178 124 V CB -0.559 31.262 31.823 -0.003 0.000 0.943 124 V HN 0.373 nan 8.190 nan 0.000 0.500 125 P HA 0.028 nan 4.420 nan 0.000 0.249 125 P C 1.177 178.477 177.300 -0.000 0.000 1.229 125 P CA 0.863 63.964 63.100 0.000 0.000 0.788 125 P CB -0.117 31.582 31.700 -0.000 0.000 1.072 126 S N -0.400 115.299 115.700 -0.002 0.000 2.786 126 S HA 0.085 4.555 4.470 0.000 0.000 0.223 126 S C 0.597 175.194 174.600 -0.005 0.000 0.956 126 S CA -0.092 58.106 58.200 -0.003 0.000 0.961 126 S CB -1.226 61.971 63.200 -0.005 0.000 0.784 126 S HN 0.015 nan 8.310 nan 0.000 0.519 127 I N 1.460 122.028 120.570 -0.004 0.000 2.956 127 I HA 0.427 4.597 4.170 0.000 0.000 0.311 127 I C -2.648 173.467 176.117 -0.003 0.000 1.436 127 I CA -1.934 59.361 61.300 -0.007 0.000 0.872 127 I CB 0.665 38.657 38.000 -0.014 0.000 2.099 127 I HN 0.001 nan 8.210 nan 0.000 0.624 128 P HA 0.271 nan 4.420 nan 0.000 0.274 128 P C -1.558 175.745 177.300 0.005 0.000 1.260 128 P CA -0.830 62.273 63.100 0.006 0.000 0.793 128 P CB 0.001 31.705 31.700 0.008 0.000 1.048 129 P HA 0.049 nan 4.420 nan 0.000 0.220 129 P C 0.304 177.619 177.300 0.025 0.000 1.152 129 P CA 0.721 63.832 63.100 0.018 0.000 0.812 129 P CB -0.328 31.384 31.700 0.020 0.000 0.792 130 A N -0.013 122.823 122.820 0.027 0.000 2.455 130 A HA 0.376 4.696 4.320 0.000 0.000 0.244 130 A C 0.248 177.849 177.584 0.029 0.000 1.099 130 A CA 0.664 52.724 52.037 0.038 0.000 0.786 130 A CB -0.423 18.603 19.000 0.044 0.000 1.051 130 A HN 0.200 nan 8.150 nan 0.000 0.508 131 T N 0.200 114.775 114.554 0.035 0.000 2.933 131 T HA 0.578 4.929 4.350 0.000 0.000 0.305 131 T C -0.514 174.205 174.700 0.033 0.000 1.092 131 T CA -0.206 61.911 62.100 0.028 0.000 1.008 131 T CB 1.091 69.975 68.868 0.026 0.000 1.102 131 T HN 0.468 nan 8.240 nan 0.000 0.469 132 I N 1.973 122.562 120.570 0.032 0.000 2.460 132 I HA 0.461 4.631 4.170 0.000 0.000 0.298 132 I C 0.247 176.380 176.117 0.027 0.000 0.989 132 I CA -0.740 60.595 61.300 0.058 0.000 1.173 132 I CB 1.704 39.758 38.000 0.091 0.000 1.338 132 I HN 0.621 nan 8.210 nan 0.000 0.456 133 E N 2.550 122.763 120.200 0.022 0.000 2.316 133 E HA 0.637 4.987 4.350 0.000 0.000 0.258 133 E C -0.905 175.599 176.600 -0.161 0.000 0.952 133 E CA -0.853 55.482 56.400 -0.107 0.000 0.818 133 E CB 2.522 32.161 29.700 -0.101 0.000 1.260 133 E HN 0.501 nan 8.360 nan 0.000 0.416 134 T N 0.341 114.587 114.554 -0.514 0.000 2.982 134 T HA 0.628 4.978 4.350 0.000 0.000 0.321 134 T C -2.022 172.169 174.700 -0.848 0.000 1.229 134 T CA -0.573 61.305 62.100 -0.369 0.000 1.044 134 T CB 0.465 69.305 68.868 -0.047 0.000 1.184 134 T HN 0.363 nan 8.240 nan 0.000 0.477 135 F N 2.601 122.465 119.950 -0.142 0.000 2.628 135 F HA 0.468 4.995 4.527 0.000 0.000 0.309 135 F C -0.051 175.263 175.800 -0.810 0.000 1.108 135 F CA -1.168 56.642 58.000 -0.316 0.000 0.971 135 F CB 1.791 40.629 39.000 -0.270 0.000 1.279 135 F HN 0.484 nan 8.300 nan 0.000 0.441 136 N N 2.431 120.863 118.700 -0.448 0.000 2.430 136 N HA 0.075 4.815 4.740 0.000 0.000 0.265 136 N C 1.010 176.316 175.510 -0.341 0.000 1.100 136 N CA 0.439 53.124 53.050 -0.607 0.000 0.961 136 N CB 0.832 39.232 38.487 -0.146 0.000 1.075 136 N HN 0.787 nan 8.380 nan 0.000 0.478 137 E N 2.738 122.726 120.200 -0.353 0.000 2.132 137 E HA -0.326 4.024 4.350 0.000 0.000 0.218 137 E C 1.231 177.768 176.600 -0.106 0.000 1.058 137 E CA 2.302 58.604 56.400 -0.162 0.000 0.882 137 E CB -0.153 29.499 29.700 -0.079 0.000 0.774 137 E HN 0.775 nan 8.360 nan 0.000 0.467 138 A N 0.594 123.366 122.820 -0.081 0.000 2.076 138 A HA -0.063 4.257 4.320 0.000 0.000 0.220 138 A C 2.044 179.593 177.584 -0.057 0.000 1.160 138 A CA 1.578 53.586 52.037 -0.050 0.000 0.653 138 A CB -0.213 18.774 19.000 -0.022 0.000 0.801 138 A HN 0.285 nan 8.150 nan 0.000 0.455 139 A N -1.449 121.331 122.820 -0.068 0.000 2.415 139 A HA 0.600 4.920 4.320 0.000 0.000 0.248 139 A C 1.001 178.529 177.584 -0.093 0.000 1.299 139 A CA 0.021 52.023 52.037 -0.059 0.000 0.899 139 A CB -0.137 18.853 19.000 -0.016 0.000 0.997 139 A HN 0.392 nan 8.150 nan 0.000 0.506 140 L N -0.922 120.231 121.223 -0.117 0.000 3.410 140 L HA 0.099 4.439 4.340 0.000 0.000 0.309 140 L C 1.031 177.813 176.870 -0.148 0.000 1.254 140 L CA 0.013 54.761 54.840 -0.154 0.000 1.048 140 L CB 0.984 42.928 42.059 -0.191 0.000 1.442 140 L HN 0.160 nan 8.230 nan 0.000 0.615 141 V N -0.554 119.286 119.914 -0.124 0.000 2.667 141 V HA -0.027 4.093 4.120 0.000 0.000 0.252 141 V C 0.863 176.860 176.094 -0.161 0.000 1.065 141 V CA 0.835 63.059 62.300 -0.128 0.000 1.083 141 V CB 0.025 31.794 31.823 -0.091 0.000 0.692 141 V HN 0.105 nan 8.190 nan 0.000 0.468 142 V N 0.781 120.602 119.914 -0.155 0.000 2.588 142 V HA 0.395 4.516 4.120 0.000 0.000 0.304 142 V C -0.348 175.622 176.094 -0.206 0.000 1.042 142 V CA -0.845 61.353 62.300 -0.169 0.000 0.877 142 V CB 1.876 33.624 31.823 -0.125 0.000 0.996 142 V HN 0.302 nan 8.190 nan 0.000 0.425 143 N N 2.961 121.496 118.700 -0.275 0.000 2.430 143 N HA 0.224 4.964 4.740 0.000 0.000 0.265 143 N C 1.007 176.355 175.510 -0.270 0.000 1.100 143 N CA -0.187 52.653 53.050 -0.349 0.000 0.961 143 N CB 1.478 39.585 38.487 -0.634 0.000 1.075 143 N HN 0.780 nan 8.380 nan 0.000 0.478 144 I N 1.414 121.808 120.570 -0.292 0.000 2.353 144 I HA -0.093 4.077 4.170 0.000 0.000 0.248 144 I C 1.971 177.991 176.117 -0.162 0.000 1.119 144 I CA 1.097 62.268 61.300 -0.215 0.000 1.417 144 I CB -0.706 37.171 38.000 -0.205 0.000 1.078 144 I HN 0.460 nan 8.210 nan 0.000 0.421 145 T N -1.736 112.635 114.554 -0.305 0.000 2.929 145 T HA -0.178 4.172 4.350 0.000 0.000 0.271 145 T C 1.166 175.891 174.700 0.042 0.000 1.085 145 T CA 1.090 63.097 62.100 -0.154 0.000 1.125 145 T CB -1.137 67.552 68.868 -0.299 0.000 0.874 145 T HN 0.576 nan 8.240 nan 0.000 0.494 146 H N 0.977 119.969 119.070 -0.131 0.000 2.983 146 H HA 0.299 4.855 4.556 0.000 0.000 0.222 146 H C -0.403 174.932 175.328 0.013 0.000 1.828 146 H CA -0.308 55.702 56.048 -0.064 0.000 1.309 146 H CB -0.291 29.423 29.762 -0.080 0.000 1.644 146 H HN 0.530 nan 8.280 nan 0.000 0.561 147 H N -0.774 118.293 119.070 -0.005 0.000 3.038 147 H HA 0.087 4.643 4.556 0.000 0.000 0.362 147 H C 0.618 175.930 175.328 -0.027 0.000 1.167 147 H CA -0.551 55.485 56.048 -0.020 0.000 1.197 147 H CB 1.309 31.054 29.762 -0.028 0.000 1.840 147 H HN 0.165 nan 8.280 nan 0.000 0.540 148 E N 2.783 122.601 120.200 -0.636 0.000 2.045 148 E HA -0.213 4.137 4.350 0.000 0.000 0.212 148 E C 1.377 177.878 176.600 -0.164 0.000 1.039 148 E CA 2.080 58.257 56.400 -0.371 0.000 0.860 148 E CB -0.036 29.420 29.700 -0.406 0.000 0.776 148 E HN 0.584 nan 8.360 nan 0.000 0.467 149 L N 1.119 122.289 121.223 -0.088 0.000 2.651 149 L HA -0.065 4.276 4.340 0.000 0.000 0.236 149 L C 0.228 177.149 176.870 0.085 0.000 1.173 149 L CA -0.051 54.822 54.840 0.055 0.000 0.843 149 L CB -0.389 41.746 42.059 0.126 0.000 0.964 149 L HN -0.048 nan 8.230 nan 0.000 0.454 150 V N -0.531 119.442 119.914 0.098 0.000 2.370 150 V HA 0.394 4.514 4.120 0.000 0.000 0.283 150 V C -2.005 174.110 176.094 0.034 0.000 1.023 150 V CA -1.644 60.713 62.300 0.095 0.000 0.857 150 V CB 0.920 32.816 31.823 0.121 0.000 0.985 150 V HN -0.032 nan 8.190 nan 0.000 0.443 151 P HA 0.456 nan 4.420 nan 0.000 0.287 151 P C -1.080 176.155 177.300 -0.108 0.000 1.296 151 P CA -1.044 62.004 63.100 -0.086 0.000 0.811 151 P CB 0.822 32.435 31.700 -0.146 0.000 1.211 152 K N 0.201 120.534 120.400 -0.112 0.000 2.172 152 K HA 0.447 4.767 4.320 0.000 0.000 0.276 152 K C -0.714 175.810 176.600 -0.127 0.000 1.013 152 K CA -0.543 55.725 56.287 -0.031 0.000 0.913 152 K CB 0.193 32.696 32.500 0.004 0.000 1.055 152 K HN 0.437 nan 8.250 nan 0.000 0.461 153 H N 1.312 120.392 119.070 0.018 0.000 2.499 153 H HA 0.463 5.019 4.556 0.000 0.000 0.340 153 H C -0.504 174.842 175.328 0.030 0.000 1.148 153 H CA -0.928 55.130 56.048 0.016 0.000 1.215 153 H CB 1.458 31.243 29.762 0.038 0.000 1.529 153 H HN 0.419 nan 8.280 nan 0.000 0.510 154 I N 1.594 122.243 120.570 0.131 0.000 2.540 154 I HA 0.214 4.384 4.170 0.000 0.000 0.280 154 I C 0.050 176.238 176.117 0.117 0.000 1.083 154 I CA -0.534 60.829 61.300 0.104 0.000 1.080 154 I CB 1.208 39.243 38.000 0.060 0.000 1.205 154 I HN 0.503 nan 8.210 nan 0.000 0.459 155 R N 5.808 126.386 120.500 0.129 0.000 2.480 155 R HA 0.323 4.663 4.340 0.000 0.000 0.303 155 R C -0.663 175.764 176.300 0.213 0.000 0.985 155 R CA -0.022 56.164 56.100 0.144 0.000 1.051 155 R CB 0.438 30.792 30.300 0.089 0.000 0.935 155 R HN 0.597 nan 8.270 nan 0.000 0.410 156 L N 1.673 123.011 121.223 0.192 0.000 2.334 156 L HA 0.598 4.938 4.340 0.000 0.000 0.272 156 L C 0.372 177.357 176.870 0.191 0.000 1.020 156 L CA -1.006 53.945 54.840 0.185 0.000 0.812 156 L CB 1.724 43.874 42.059 0.153 0.000 1.264 156 L HN 0.553 nan 8.230 nan 0.000 0.439 157 S N 0.195 115.970 115.700 0.125 0.000 2.661 157 S HA 0.291 4.761 4.470 0.000 0.000 0.265 157 S C 1.186 175.835 174.600 0.082 0.000 1.225 157 S CA -0.058 58.210 58.200 0.114 0.000 0.986 157 S CB 1.141 64.293 63.200 -0.081 0.000 1.008 157 S HN 0.894 nan 8.310 nan 0.000 0.565 158 S N 0.914 116.658 115.700 0.073 0.000 2.335 158 S HA -0.154 4.316 4.470 0.000 0.000 0.216 158 S C 1.171 175.787 174.600 0.027 0.000 1.032 158 S CA 1.348 59.581 58.200 0.054 0.000 1.000 158 S CB -1.371 61.861 63.200 0.054 0.000 0.928 158 S HN 0.781 nan 8.310 nan 0.000 0.434 159 D N 1.420 121.824 120.400 0.008 0.000 2.221 159 D HA -0.068 4.572 4.640 0.000 0.000 0.204 159 D C 1.938 178.234 176.300 -0.008 0.000 0.982 159 D CA 1.022 55.019 54.000 -0.005 0.000 0.857 159 D CB -0.399 40.390 40.800 -0.019 0.000 0.934 159 D HN 0.382 nan 8.370 nan 0.000 0.475 160 E N 1.298 121.494 120.200 -0.006 0.000 2.007 160 E HA -0.183 4.167 4.350 0.000 0.000 0.194 160 E C 1.911 178.520 176.600 0.015 0.000 0.999 160 E CA 0.957 57.358 56.400 0.002 0.000 0.811 160 E CB -0.180 29.527 29.700 0.011 0.000 0.762 160 E HN 0.265 nan 8.360 nan 0.000 0.450 161 K N 0.710 121.131 120.400 0.034 0.000 2.044 161 K HA -0.213 4.107 4.320 0.000 0.000 0.210 161 K C 2.350 178.957 176.600 0.012 0.000 1.049 161 K CA 1.702 58.012 56.287 0.038 0.000 0.927 161 K CB -0.259 32.275 32.500 0.056 0.000 0.713 161 K HN -0.047 nan 8.250 nan 0.000 0.443 162 R N 0.584 121.090 120.500 0.009 0.000 2.154 162 R HA -0.230 4.111 4.340 0.000 0.000 0.248 162 R C 1.982 178.272 176.300 -0.017 0.000 1.155 162 R CA 2.086 58.186 56.100 -0.001 0.000 0.979 162 R CB -0.142 30.158 30.300 -0.001 0.000 0.869 162 R HN 0.290 nan 8.270 nan 0.000 0.452 163 E N 0.379 120.564 120.200 -0.025 0.000 2.072 163 E HA -0.172 4.178 4.350 0.000 0.000 0.191 163 E C 1.832 178.387 176.600 -0.075 0.000 0.985 163 E CA 0.949 57.321 56.400 -0.047 0.000 0.801 163 E CB -0.230 29.443 29.700 -0.045 0.000 0.750 163 E HN 0.305 nan 8.360 nan 0.000 0.452 164 L N -0.069 121.110 121.223 -0.073 0.000 2.017 164 L HA -0.112 4.228 4.340 0.000 0.000 0.208 164 L C 2.078 178.923 176.870 -0.040 0.000 1.073 164 L CA 1.310 56.086 54.840 -0.107 0.000 0.745 164 L CB -0.317 41.653 42.059 -0.150 0.000 0.894 164 L HN 0.251 nan 8.230 nan 0.000 0.432 165 L N -0.267 120.945 121.223 -0.018 0.000 2.131 165 L HA -0.243 4.097 4.340 0.000 0.000 0.210 165 L C 2.496 179.367 176.870 0.001 0.000 1.092 165 L CA 1.737 56.580 54.840 0.005 0.000 0.759 165 L CB -1.018 41.045 42.059 0.007 0.000 0.903 165 L HN 0.444 nan 8.230 nan 0.000 0.435 166 K N -0.363 120.024 120.400 -0.023 0.000 2.098 166 K HA -0.072 4.248 4.320 0.000 0.000 0.203 166 K C 1.708 178.276 176.600 -0.053 0.000 1.051 166 K CA 0.529 56.798 56.287 -0.030 0.000 0.957 166 K CB 0.268 32.747 32.500 -0.035 0.000 0.738 166 K HN 0.037 nan 8.250 nan 0.000 0.447 167 R N -0.380 120.055 120.500 -0.110 0.000 2.320 167 R HA 0.043 4.383 4.340 0.000 0.000 0.211 167 R C 0.183 176.283 176.300 -0.333 0.000 0.931 167 R CA 0.481 56.453 56.100 -0.212 0.000 1.071 167 R CB -0.134 29.998 30.300 -0.280 0.000 1.025 167 R HN 0.367 nan 8.270 nan 0.000 0.495 168 Y N 0.675 120.934 120.300 -0.067 0.000 2.717 168 Y HA 0.119 4.669 4.550 0.000 0.000 0.250 168 Y C 0.319 176.196 175.900 -0.039 0.000 1.149 168 Y CA -0.719 57.347 58.100 -0.057 0.000 1.211 168 Y CB 0.665 39.077 38.460 -0.081 0.000 1.289 168 Y HN -0.020 nan 8.280 nan 0.000 0.552 169 R N 0.150 120.701 120.500 0.086 0.000 3.387 169 R HA -0.235 4.105 4.340 0.000 0.000 0.254 169 R C -1.219 175.111 176.300 0.050 0.000 1.006 169 R CA 0.592 56.721 56.100 0.049 0.000 0.677 169 R CB -3.013 27.308 30.300 0.035 0.000 1.063 169 R HN 0.443 nan 8.270 nan 0.000 0.453 170 L N 0.239 121.495 121.223 0.055 0.000 2.469 170 L HA 0.435 4.775 4.340 0.000 0.000 0.253 170 L C 0.988 177.872 176.870 0.024 0.000 1.143 170 L CA -0.707 54.154 54.840 0.036 0.000 0.804 170 L CB 0.543 42.621 42.059 0.031 0.000 1.214 170 L HN 0.124 nan 8.230 nan 0.000 0.476 171 K N 0.263 120.674 120.400 0.018 0.000 2.203 171 K HA 0.227 4.547 4.320 0.000 0.000 0.251 171 K C 0.537 177.148 176.600 0.018 0.000 0.944 171 K CA -0.728 55.569 56.287 0.017 0.000 0.829 171 K CB 2.072 34.580 32.500 0.014 0.000 1.125 171 K HN 0.470 nan 8.250 nan 0.000 0.430 172 E N 0.797 121.009 120.200 0.020 0.000 2.095 172 E HA -0.338 4.012 4.350 0.000 0.000 0.212 172 E C 1.867 178.482 176.600 0.024 0.000 1.044 172 E CA 2.593 59.007 56.400 0.024 0.000 0.857 172 E CB -0.177 29.538 29.700 0.024 0.000 0.764 172 E HN 0.741 nan 8.360 nan 0.000 0.462 173 S N 0.992 116.704 115.700 0.020 0.000 2.380 173 S HA -0.302 4.168 4.470 0.000 0.000 0.229 173 S C 1.915 176.526 174.600 0.018 0.000 1.043 173 S CA 1.657 59.869 58.200 0.019 0.000 1.038 173 S CB -0.541 62.669 63.200 0.016 0.000 0.872 173 S HN 0.305 nan 8.310 nan 0.000 0.456 174 Q N 0.337 120.146 119.800 0.015 0.000 2.291 174 Q HA 0.119 4.459 4.340 0.000 0.000 0.206 174 Q C 0.332 176.336 176.000 0.007 0.000 0.976 174 Q CA 0.230 56.038 55.803 0.009 0.000 0.875 174 Q CB -0.317 28.424 28.738 0.004 0.000 0.927 174 Q HN 0.425 nan 8.270 nan 0.000 0.450 175 L N 1.765 122.998 121.223 0.017 0.000 2.467 175 L HA 0.115 4.456 4.340 0.000 0.000 0.270 175 L C -1.824 175.068 176.870 0.036 0.000 1.205 175 L CA -1.243 53.614 54.840 0.027 0.000 0.828 175 L CB -0.362 41.725 42.059 0.048 0.000 1.101 175 L HN -0.028 nan 8.230 nan 0.000 0.479 176 P HA 0.211 nan 4.420 nan 0.000 0.271 176 P C -0.927 176.409 177.300 0.060 0.000 1.244 176 P CA -0.157 62.974 63.100 0.053 0.000 0.793 176 P CB 0.569 32.308 31.700 0.066 0.000 0.984 177 R N 0.334 120.868 120.500 0.055 0.000 2.795 177 R HA 0.729 5.069 4.340 0.000 0.000 0.275 177 R C -0.786 175.549 176.300 0.058 0.000 0.981 177 R CA -0.949 55.184 56.100 0.055 0.000 0.917 177 R CB 1.970 32.295 30.300 0.043 0.000 1.202 177 R HN 0.397 nan 8.270 nan 0.000 0.469 178 I N 0.995 121.600 120.570 0.059 0.000 2.646 178 I HA 0.198 4.368 4.170 0.000 0.000 0.299 178 I C -0.507 175.634 176.117 0.041 0.000 1.036 178 I CA -0.817 60.516 61.300 0.055 0.000 1.074 178 I CB 2.063 40.102 38.000 0.065 0.000 1.258 178 I HN 0.364 nan 8.210 nan 0.000 0.430 179 Q N 5.513 125.333 119.800 0.033 0.000 2.293 179 Q HA 0.191 4.531 4.340 0.000 0.000 0.251 179 Q C 0.663 176.677 176.000 0.024 0.000 0.930 179 Q CA -0.074 55.744 55.803 0.026 0.000 0.893 179 Q CB 1.488 30.239 28.738 0.022 0.000 1.215 179 Q HN 0.629 nan 8.270 nan 0.000 0.425 180 R N 2.074 122.587 120.500 0.022 0.000 2.081 180 R HA -0.149 4.191 4.340 0.000 0.000 0.235 180 R C 1.507 177.820 176.300 0.021 0.000 1.131 180 R CA 1.751 57.864 56.100 0.021 0.000 0.960 180 R CB -0.053 30.257 30.300 0.017 0.000 0.856 180 R HN 0.697 nan 8.270 nan 0.000 0.436 181 A N 0.566 123.397 122.820 0.019 0.000 2.208 181 A HA -0.027 4.293 4.320 0.000 0.000 0.209 181 A C 0.224 177.825 177.584 0.027 0.000 1.161 181 A CA 0.020 52.069 52.037 0.020 0.000 0.782 181 A CB -0.201 18.807 19.000 0.014 0.000 0.816 181 A HN 0.331 nan 8.150 nan 0.000 0.477 182 D N 0.473 120.887 120.400 0.023 0.000 2.520 182 D HA 0.034 4.674 4.640 0.000 0.000 0.243 182 D C -1.385 174.927 176.300 0.020 0.000 1.160 182 D CA -1.234 52.776 54.000 0.016 0.000 0.877 182 D CB 0.980 41.785 40.800 0.008 0.000 1.150 182 D HN 0.019 nan 8.370 nan 0.000 0.494 183 P HA -0.239 nan 4.420 nan 0.000 0.219 183 P C 1.595 178.909 177.300 0.023 0.000 1.161 183 P CA 0.925 64.037 63.100 0.020 0.000 0.909 183 P CB 0.247 31.936 31.700 -0.018 0.000 0.793 184 V N -0.098 119.789 119.914 -0.045 0.000 2.223 184 V HA -0.262 3.858 4.120 0.000 0.000 0.244 184 V C 2.427 178.509 176.094 -0.020 0.000 1.045 184 V CA 2.416 64.659 62.300 -0.095 0.000 1.000 184 V CB -1.845 29.744 31.823 -0.389 0.000 0.635 184 V HN 0.120 nan 8.190 nan 0.000 0.445 185 A N -0.818 121.971 122.820 -0.051 0.000 2.139 185 A HA -0.167 4.153 4.320 0.000 0.000 0.221 185 A C 2.151 179.766 177.584 0.052 0.000 1.159 185 A CA 1.722 53.756 52.037 -0.004 0.000 0.662 185 A CB -0.528 18.473 19.000 0.001 0.000 0.796 185 A HN 0.560 nan 8.150 nan 0.000 0.463 186 L N -3.068 118.214 121.223 0.099 0.000 2.202 186 L HA -0.021 4.319 4.340 0.000 0.000 0.205 186 L C 2.379 179.375 176.870 0.209 0.000 1.083 186 L CA 0.876 55.828 54.840 0.187 0.000 0.790 186 L CB -0.470 41.746 42.059 0.261 0.000 0.942 186 L HN 0.525 nan 8.230 nan 0.000 0.452 187 Y N 0.753 121.059 120.300 0.009 0.000 2.384 187 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 187 Y C 1.926 177.794 175.900 -0.054 0.000 1.152 187 Y CA 1.493 59.542 58.100 -0.085 0.000 1.258 187 Y CB 0.082 38.476 38.460 -0.110 0.000 0.979 187 Y HN 0.064 nan 8.280 nan 0.000 0.549 188 L N -1.501 119.702 121.223 -0.033 0.000 2.577 188 L HA 0.357 4.697 4.340 0.000 0.000 0.225 188 L C 0.982 177.834 176.870 -0.029 0.000 1.053 188 L CA 0.340 55.134 54.840 -0.078 0.000 0.866 188 L CB -0.009 42.047 42.059 -0.005 0.000 1.132 188 L HN 0.141 nan 8.230 nan 0.000 0.486 189 G N 1.964 110.780 108.800 0.025 0.000 2.846 189 G HA2 -0.148 3.812 3.960 0.000 0.000 0.254 189 G HA3 -0.148 3.812 3.960 0.000 0.000 0.254 189 G C -0.356 174.556 174.900 0.020 0.000 1.017 189 G CA -0.547 44.577 45.100 0.040 0.000 1.188 189 G HN -0.069 nan 8.290 nan 0.000 0.518 190 L N 0.683 121.921 121.223 0.026 0.000 2.777 190 L HA 0.816 5.156 4.340 0.000 0.000 0.195 190 L C 0.947 177.832 176.870 0.025 0.000 1.190 190 L CA 0.150 55.005 54.840 0.025 0.000 0.933 190 L CB 0.673 42.751 42.059 0.032 0.000 1.758 190 L HN 0.775 nan 8.230 nan 0.000 0.515 191 K N -0.969 119.449 120.400 0.031 0.000 2.571 191 K HA 0.288 4.608 4.320 0.000 0.000 0.289 191 K C -0.934 175.686 176.600 0.033 0.000 1.028 191 K CA -0.851 55.454 56.287 0.030 0.000 0.895 191 K CB 1.589 34.107 32.500 0.031 0.000 1.534 191 K HN 0.222 nan 8.250 nan 0.000 0.421 192 R N 0.692 121.210 120.500 0.030 0.000 2.459 192 R HA 0.223 4.563 4.340 0.000 0.000 0.301 192 R C 0.419 176.740 176.300 0.035 0.000 1.286 192 R CA 1.808 57.926 56.100 0.030 0.000 1.046 192 R CB -0.746 29.569 30.300 0.024 0.000 1.071 192 R HN 0.808 nan 8.270 nan 0.000 0.512 193 G N 2.543 111.367 108.800 0.040 0.000 2.699 193 G HA2 -0.211 3.749 3.960 0.000 0.000 0.198 193 G HA3 -0.211 3.749 3.960 0.000 0.000 0.198 193 G C -0.401 174.533 174.900 0.057 0.000 1.033 193 G CA -0.318 44.810 45.100 0.046 0.000 0.728 193 G HN 0.542 nan 8.290 nan 0.000 0.484 194 E N 1.004 121.240 120.200 0.060 0.000 2.558 194 E HA 0.340 4.690 4.350 0.000 0.000 0.255 194 E C -0.115 176.535 176.600 0.084 0.000 0.968 194 E CA 0.239 56.684 56.400 0.074 0.000 0.939 194 E CB 1.393 31.133 29.700 0.066 0.000 0.921 194 E HN 0.194 nan 8.360 nan 0.000 0.477 195 V N 4.987 124.964 119.914 0.104 0.000 2.398 195 V HA 0.166 4.287 4.120 0.000 0.000 0.286 195 V C 0.431 176.610 176.094 0.143 0.000 1.026 195 V CA -0.653 61.721 62.300 0.124 0.000 0.868 195 V CB 1.295 33.201 31.823 0.138 0.000 0.982 195 V HN 0.500 nan 8.190 nan 0.000 0.443 196 V N 2.572 122.569 119.914 0.138 0.000 3.170 196 V HA 0.697 4.817 4.120 0.000 0.000 0.309 196 V C -0.262 175.883 176.094 0.085 0.000 1.071 196 V CA -0.628 61.748 62.300 0.128 0.000 1.063 196 V CB 1.497 33.413 31.823 0.156 0.000 1.123 196 V HN 0.941 nan 8.190 nan 0.000 0.464 197 K N 1.671 122.059 120.400 -0.021 0.000 2.468 197 K HA 0.667 4.987 4.320 0.000 0.000 0.252 197 K C -1.771 174.670 176.600 -0.266 0.000 0.932 197 K CA -0.843 55.258 56.287 -0.311 0.000 0.794 197 K CB 2.130 34.392 32.500 -0.396 0.000 1.241 197 K HN 0.838 nan 8.250 nan 0.000 0.428 198 I N 5.572 125.920 120.570 -0.370 0.000 2.439 198 I HA 0.307 4.477 4.170 0.000 0.000 0.285 198 I C -0.319 175.635 176.117 -0.272 0.000 1.021 198 I CA -0.800 60.313 61.300 -0.311 0.000 1.091 198 I CB 1.744 39.575 38.000 -0.282 0.000 1.242 198 I HN 0.522 nan 8.210 nan 0.000 0.439 199 I N 6.666 127.108 120.570 -0.214 0.000 2.373 199 I HA 0.215 4.385 4.170 0.000 0.000 0.287 199 I C 0.804 176.866 176.117 -0.091 0.000 1.124 199 I CA -0.414 60.799 61.300 -0.145 0.000 1.273 199 I CB -0.253 37.680 38.000 -0.111 0.000 1.578 199 I HN 0.608 nan 8.210 nan 0.000 0.572 200 R N 2.748 123.215 120.500 -0.054 0.000 2.615 200 R HA 0.415 4.755 4.340 0.000 0.000 0.270 200 R C -0.374 175.941 176.300 0.025 0.000 1.081 200 R CA -0.653 55.440 56.100 -0.012 0.000 1.154 200 R CB 0.972 31.285 30.300 0.021 0.000 1.063 200 R HN 0.022 nan 8.270 nan 0.000 0.519 201 K N 0.792 121.197 120.400 0.009 0.000 2.090 201 K HA 0.316 4.637 4.320 0.000 0.000 0.250 201 K C -0.534 176.076 176.600 0.018 0.000 1.004 201 K CA -0.606 55.689 56.287 0.014 0.000 0.919 201 K CB 1.621 34.117 32.500 -0.007 0.000 1.045 201 K HN 0.700 nan 8.250 nan 0.000 0.471 202 S N -0.163 115.546 115.700 0.014 0.000 2.543 202 S HA 0.096 4.566 4.470 0.000 0.000 0.271 202 S C 0.370 174.965 174.600 -0.009 0.000 1.148 202 S CA -0.639 57.559 58.200 -0.003 0.000 0.914 202 S CB 0.868 64.070 63.200 0.003 0.000 1.096 202 S HN 0.626 nan 8.310 nan 0.000 0.471 203 E N 2.428 122.615 120.200 -0.021 0.000 2.418 203 E HA -0.041 4.309 4.350 0.000 0.000 0.197 203 E C 0.697 177.287 176.600 -0.017 0.000 1.026 203 E CA 1.154 57.543 56.400 -0.018 0.000 0.862 203 E CB -0.243 29.444 29.700 -0.022 0.000 0.799 203 E HN 0.583 nan 8.360 nan 0.000 0.518 204 T N 0.754 115.294 114.554 -0.023 0.000 2.818 204 T HA -0.037 4.313 4.350 0.000 0.000 0.246 204 T C 1.024 175.724 174.700 0.000 0.000 1.036 204 T CA 1.016 63.105 62.100 -0.019 0.000 1.160 204 T CB 0.102 68.948 68.868 -0.037 0.000 0.869 204 T HN 0.267 nan 8.240 nan 0.000 0.419 205 S N 0.797 116.506 115.700 0.015 0.000 2.718 205 S HA 0.595 5.065 4.470 0.000 0.000 0.294 205 S C 1.344 175.972 174.600 0.046 0.000 1.157 205 S CA -0.084 58.138 58.200 0.037 0.000 1.121 205 S CB 1.034 64.272 63.200 0.062 0.000 1.015 205 S HN 0.510 nan 8.310 nan 0.000 0.479 206 G N 4.315 113.132 108.800 0.029 0.000 3.550 206 G HA2 -0.339 3.621 3.960 0.000 0.000 0.327 206 G HA3 -0.339 3.621 3.960 0.000 0.000 0.327 206 G C 0.358 175.279 174.900 0.035 0.000 1.344 206 G CA 1.117 46.232 45.100 0.024 0.000 1.399 206 G HN 0.803 nan 8.290 nan 0.000 1.219 207 R N -1.014 119.515 120.500 0.047 0.000 2.445 207 R HA 0.583 4.923 4.340 0.000 0.000 0.308 207 R C -1.291 175.078 176.300 0.115 0.000 0.961 207 R CA -0.659 55.473 56.100 0.055 0.000 0.862 207 R CB 1.819 32.130 30.300 0.019 0.000 1.144 207 R HN 0.441 nan 8.270 nan 0.000 0.447 208 Y N 0.953 121.241 120.300 -0.020 0.000 2.446 208 Y HA 0.624 5.174 4.550 0.000 0.000 0.345 208 Y C -1.336 174.545 175.900 -0.033 0.000 0.984 208 Y CA -0.872 57.221 58.100 -0.012 0.000 1.058 208 Y CB 1.931 40.386 38.460 -0.009 0.000 1.220 208 Y HN 0.704 nan 8.280 nan 0.000 0.455 209 A N 4.248 126.583 122.820 -0.809 0.000 2.291 209 A HA 0.627 4.947 4.320 0.000 0.000 0.311 209 A C -0.950 176.155 177.584 -0.799 0.000 1.224 209 A CA -0.491 51.164 52.037 -0.637 0.000 0.821 209 A CB 0.887 19.669 19.000 -0.362 0.000 1.172 209 A HN 0.636 nan 8.150 nan 0.000 0.494 210 S N 1.404 116.800 115.700 -0.507 0.000 2.578 210 S HA 0.792 5.262 4.470 0.000 0.000 0.301 210 S C -1.352 173.069 174.600 -0.297 0.000 1.091 210 S CA -0.286 57.786 58.200 -0.213 0.000 1.032 210 S CB 0.529 63.768 63.200 0.066 0.000 1.064 210 S HN 0.468 nan 8.310 nan 0.000 0.508 211 Y N 1.945 122.229 120.300 -0.026 0.000 2.409 211 Y HA 0.588 5.138 4.550 0.000 0.000 0.343 211 Y C 0.401 176.320 175.900 0.032 0.000 0.973 211 Y CA -0.798 57.308 58.100 0.010 0.000 1.064 211 Y CB 1.608 40.078 38.460 0.016 0.000 1.207 211 Y HN 0.489 nan 8.280 nan 0.000 0.452 212 R N 3.388 123.990 120.500 0.171 0.000 2.561 212 R HA 0.569 4.909 4.340 0.000 0.000 0.297 212 R C -1.173 175.202 176.300 0.124 0.000 0.969 212 R CA -0.900 55.279 56.100 0.133 0.000 0.879 212 R CB 2.818 33.186 30.300 0.113 0.000 1.178 212 R HN 0.709 nan 8.270 nan 0.000 0.445 213 I N 1.247 121.877 120.570 0.100 0.000 2.677 213 I HA 0.267 4.437 4.170 0.000 0.000 0.305 213 I C -0.200 175.959 176.117 0.070 0.000 0.988 213 I CA -0.550 60.800 61.300 0.084 0.000 1.260 213 I CB 1.269 39.310 38.000 0.069 0.000 1.410 213 I HN 0.703 nan 8.210 nan 0.000 0.523 214 C N 7.449 126.786 119.300 0.061 0.000 2.351 214 C HA 0.612 5.072 4.460 0.000 0.000 0.359 214 C C 0.123 175.138 174.990 0.041 0.000 1.193 214 C CA -0.641 58.408 59.018 0.051 0.000 2.270 214 C CB 0.932 28.701 27.740 0.049 0.000 2.369 214 C HN 0.801 nan 8.230 nan 0.000 0.553 215 M N 0.000 119.621 119.600 0.035 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.317 55.300 0.028 0.000 0.988 215 M CB 0.000 32.616 32.600 0.027 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411