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 2vfx_1_F DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AXXXSAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDK DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 1.463 121.064 119.600 0.002 0.000 2.243 1 M HA 0.748 5.228 4.480 0.001 0.000 0.324 1 M C -0.057 176.244 176.300 0.002 0.000 1.031 1 M CA -0.838 54.463 55.300 0.002 0.000 0.949 1 M CB 1.641 34.243 32.600 0.002 0.000 1.615 1 M HN 0.990 nan 8.290 nan 0.000 0.430 2 A N 6.655 129.477 122.820 0.002 0.000 2.354 2 A HA 0.656 4.976 4.320 0.001 0.000 0.281 2 A C -1.015 176.571 177.584 0.003 0.000 1.174 2 A CA -0.496 51.542 52.037 0.003 0.000 0.828 2 A CB 0.059 19.060 19.000 0.003 0.000 1.099 2 A HN 0.941 nan 8.150 nan 0.000 0.516 3 L N 1.714 122.938 121.223 0.003 0.000 2.333 3 L HA 0.680 5.020 4.340 0.001 0.000 0.269 3 L C -0.014 176.858 176.870 0.003 0.000 1.010 3 L CA -0.580 54.262 54.840 0.003 0.000 0.818 3 L CB 1.977 44.038 42.059 0.003 0.000 1.306 3 L HN 0.841 nan 8.230 nan 0.000 0.430 4 Q N 1.671 121.474 119.800 0.004 0.000 2.315 4 Q HA 0.399 4.740 4.340 0.001 0.000 0.273 4 Q C -1.642 174.361 176.000 0.004 0.000 1.053 4 Q CA -0.915 54.890 55.803 0.004 0.000 0.817 4 Q CB 2.844 31.585 28.738 0.005 0.000 1.326 4 Q HN 0.520 nan 8.270 nan 0.000 0.423 5 L N 3.010 124.235 121.223 0.004 0.000 2.418 5 L HA 0.277 4.617 4.340 0.001 0.000 0.274 5 L C -0.690 176.183 176.870 0.005 0.000 1.135 5 L CA 0.668 55.510 54.840 0.004 0.000 0.870 5 L CB 0.979 43.040 42.059 0.003 0.000 1.154 5 L HN 0.626 nan 8.230 nan 0.000 0.462 6 S N 5.972 121.676 115.700 0.006 0.000 2.626 6 S HA 0.136 4.607 4.470 0.001 0.000 0.303 6 S C 0.187 174.792 174.600 0.008 0.000 1.256 6 S CA 0.045 58.249 58.200 0.007 0.000 1.069 6 S CB -0.105 63.099 63.200 0.008 0.000 0.807 6 S HN 0.636 nan 8.310 nan 0.000 0.500 7 R N 2.318 122.823 120.500 0.009 0.000 2.531 7 R HA 0.137 4.477 4.340 0.001 0.000 0.293 7 R C -0.909 175.399 176.300 0.012 0.000 1.124 7 R CA -0.634 55.472 56.100 0.009 0.000 0.945 7 R CB 0.913 31.218 30.300 0.008 0.000 1.195 7 R HN 0.811 nan 8.270 nan 0.000 0.433 8 E N 3.662 123.871 120.200 0.015 0.000 2.493 8 E HA -0.079 4.271 4.350 0.001 0.000 0.255 8 E C -0.287 176.324 176.600 0.020 0.000 0.999 8 E CA 0.312 56.723 56.400 0.019 0.000 0.934 8 E CB 1.170 30.884 29.700 0.023 0.000 0.940 8 E HN 0.650 nan 8.360 nan 0.000 0.473 9 Q N 2.571 122.383 119.800 0.021 0.000 2.210 9 Q HA 0.186 4.526 4.340 0.001 0.000 0.252 9 Q C 0.671 176.686 176.000 0.024 0.000 0.811 9 Q CA 0.199 56.014 55.803 0.020 0.000 0.953 9 Q CB 1.361 30.108 28.738 0.016 0.000 1.136 9 Q HN 0.718 nan 8.270 nan 0.000 0.491 10 G N 0.281 109.097 108.800 0.028 0.000 2.736 10 G HA2 0.542 4.502 3.960 0.001 0.000 0.229 10 G HA3 0.542 4.502 3.960 0.001 0.000 0.229 10 G C -0.575 174.350 174.900 0.042 0.000 1.380 10 G CA -0.396 44.722 45.100 0.032 0.000 1.040 10 G HN -0.006 nan 8.290 nan 0.000 0.568 11 I N 1.092 121.690 120.570 0.047 0.000 2.465 11 I HA 0.358 4.529 4.170 0.001 0.000 0.291 11 I C 0.514 176.670 176.117 0.065 0.000 1.014 11 I CA -0.433 60.904 61.300 0.063 0.000 1.093 11 I CB 1.004 39.047 38.000 0.071 0.000 1.267 11 I HN 0.637 nan 8.210 nan 0.000 0.431 12 T N 1.369 115.972 114.554 0.083 0.000 2.948 12 T HA 0.652 5.002 4.350 0.001 0.000 0.285 12 T C 1.171 175.951 174.700 0.134 0.000 1.019 12 T CA -0.163 61.994 62.100 0.095 0.000 1.013 12 T CB 2.004 70.931 68.868 0.097 0.000 1.117 12 T HN 0.562 nan 8.240 nan 0.000 0.533 13 A N 0.732 123.650 122.820 0.164 0.000 1.933 13 A HA -0.056 4.265 4.320 0.001 0.000 0.218 13 A C 2.494 180.298 177.584 0.368 0.000 1.175 13 A CA 0.882 53.048 52.037 0.215 0.000 0.628 13 A CB -0.679 18.406 19.000 0.143 0.000 0.814 13 A HN 0.730 nan 8.150 nan 0.000 0.444 14 R N -0.685 120.017 120.500 0.337 0.000 2.073 14 R HA -0.110 4.230 4.340 0.001 0.000 0.234 14 R C 2.421 178.821 176.300 0.168 0.000 1.134 14 R CA 1.399 57.627 56.100 0.213 0.000 0.952 14 R CB -1.427 28.907 30.300 0.057 0.000 0.850 14 R HN 0.532 nan 8.270 nan 0.000 0.433 15 G N 0.005 108.892 108.800 0.145 0.000 2.418 15 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 15 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 15 G C 1.593 176.589 174.900 0.159 0.000 1.158 15 G CA 1.068 46.243 45.100 0.125 0.000 0.771 15 G HN 0.383 nan 8.290 nan 0.000 0.545 16 S N 0.638 116.461 115.700 0.205 0.000 2.368 16 S HA 0.048 4.518 4.470 0.001 0.000 0.224 16 S C 2.759 177.508 174.600 0.249 0.000 1.029 16 S CA 1.591 59.952 58.200 0.269 0.000 0.988 16 S CB -0.481 62.941 63.200 0.371 0.000 0.838 16 S HN 0.553 nan 8.310 nan 0.000 0.462 17 A N 1.136 124.110 122.820 0.258 0.000 1.908 17 A HA -0.134 4.186 4.320 0.001 0.000 0.218 17 A C 1.990 179.653 177.584 0.133 0.000 1.181 17 A CA 1.786 53.919 52.037 0.160 0.000 0.627 17 A CB -0.810 18.334 19.000 0.240 0.000 0.818 17 A HN 0.705 nan 8.150 nan 0.000 0.445 18 E N -0.407 119.874 120.200 0.136 0.000 2.038 18 E HA -0.188 4.162 4.350 0.001 0.000 0.195 18 E C 1.937 178.623 176.600 0.144 0.000 1.000 18 E CA 1.413 57.883 56.400 0.117 0.000 0.803 18 E CB -0.331 29.427 29.700 0.096 0.000 0.750 18 E HN 0.702 nan 8.360 nan 0.000 0.448 19 I N 0.631 121.296 120.570 0.158 0.000 2.163 19 I HA -0.280 3.891 4.170 0.001 0.000 0.243 19 I C 2.398 178.647 176.117 0.219 0.000 1.085 19 I CA 0.897 62.306 61.300 0.182 0.000 1.347 19 I CB -0.241 37.862 38.000 0.170 0.000 1.044 19 I HN -0.003 nan 8.210 nan 0.000 0.408 20 V N 0.936 120.975 119.914 0.207 0.000 2.295 20 V HA -0.298 3.822 4.120 0.001 0.000 0.246 20 V C 2.712 178.953 176.094 0.246 0.000 1.049 20 V CA 2.019 64.442 62.300 0.205 0.000 1.024 20 V CB -1.103 30.759 31.823 0.065 0.000 0.648 20 V HN 0.506 nan 8.190 nan 0.000 0.447 21 A N -0.288 122.690 122.820 0.263 0.000 1.908 21 A HA -0.304 4.016 4.320 0.001 0.000 0.218 21 A C 2.301 180.032 177.584 0.246 0.000 1.181 21 A CA 2.175 54.394 52.037 0.303 0.000 0.627 21 A CB -0.544 18.566 19.000 0.182 0.000 0.818 21 A HN 0.675 nan 8.150 nan 0.000 0.445 22 E N -1.123 119.211 120.200 0.223 0.000 2.072 22 E HA -0.212 4.139 4.350 0.001 0.000 0.191 22 E C 1.820 178.631 176.600 0.353 0.000 0.985 22 E CA 1.359 57.909 56.400 0.251 0.000 0.801 22 E CB -0.331 29.536 29.700 0.279 0.000 0.750 22 E HN 0.632 nan 8.360 nan 0.000 0.452 23 F N 0.465 120.519 119.950 0.173 0.000 2.091 23 F HA -0.227 4.301 4.527 0.001 0.000 0.299 23 F C 1.753 177.545 175.800 -0.014 0.000 1.103 23 F CA 1.743 59.766 58.000 0.038 0.000 1.228 23 F CB -0.460 38.386 39.000 -0.256 0.000 0.984 23 F HN 0.019 nan 8.300 nan 0.000 0.477 24 F N -0.154 119.700 119.950 -0.160 0.000 2.171 24 F HA -0.219 4.308 4.527 0.001 0.000 0.300 24 F C 2.955 178.566 175.800 -0.315 0.000 1.090 24 F CA 1.321 59.091 58.000 -0.383 0.000 1.293 24 F CB -0.966 37.960 39.000 -0.123 0.000 1.013 24 F HN 0.077 nan 8.300 nan 0.000 0.486 25 S N -0.023 115.663 115.700 -0.024 0.000 2.359 25 S HA -0.208 4.262 4.470 0.001 0.000 0.224 25 S C 1.920 176.348 174.600 -0.287 0.000 1.035 25 S CA 1.545 59.637 58.200 -0.181 0.000 1.018 25 S CB -0.503 62.528 63.200 -0.281 0.000 0.876 25 S HN 0.249 nan 8.310 nan 0.000 0.448 26 F N 1.504 121.385 119.950 -0.115 0.000 2.186 26 F HA 0.135 4.662 4.527 0.001 0.000 0.299 26 F C 2.609 178.290 175.800 -0.198 0.000 1.090 26 F CA 0.914 58.852 58.000 -0.103 0.000 1.307 26 F CB -1.085 37.932 39.000 0.027 0.000 1.019 26 F HN 0.335 nan 8.300 nan 0.000 0.489 27 G N 0.209 108.856 108.800 -0.254 0.000 2.402 27 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 27 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 27 G C 1.759 176.527 174.900 -0.219 0.000 1.162 27 G CA 0.918 45.806 45.100 -0.353 0.000 0.777 27 G HN 0.339 nan 8.290 nan 0.000 0.539 28 I N 0.818 121.270 120.570 -0.196 0.000 2.226 28 I HA -0.172 3.998 4.170 0.001 0.000 0.245 28 I C 2.610 178.635 176.117 -0.154 0.000 1.100 28 I CA 0.709 61.916 61.300 -0.156 0.000 1.374 28 I CB -0.233 37.698 38.000 -0.116 0.000 1.057 28 I HN 0.101 nan 8.210 nan 0.000 0.413 29 N N 0.448 119.082 118.700 -0.110 0.000 2.069 29 N HA -0.160 4.580 4.740 0.001 0.000 0.191 29 N C 2.065 177.567 175.510 -0.014 0.000 1.031 29 N CA 1.647 54.697 53.050 0.001 0.000 0.852 29 N CB -0.154 38.343 38.487 0.017 0.000 1.018 29 N HN 0.229 nan 8.380 nan 0.000 0.423 30 S N 1.266 116.927 115.700 -0.065 0.000 2.359 30 S HA -0.046 4.424 4.470 0.001 0.000 0.224 30 S C 2.148 176.663 174.600 -0.142 0.000 1.035 30 S CA 0.737 58.886 58.200 -0.086 0.000 1.018 30 S CB -0.172 62.992 63.200 -0.060 0.000 0.876 30 S HN 0.250 nan 8.310 nan 0.000 0.448 31 I N 1.474 121.894 120.570 -0.251 0.000 2.163 31 I HA -0.220 3.950 4.170 0.001 0.000 0.243 31 I C 2.021 178.005 176.117 -0.221 0.000 1.085 31 I CA 1.178 62.234 61.300 -0.407 0.000 1.347 31 I CB -0.460 37.158 38.000 -0.636 0.000 1.044 31 I HN 0.248 nan 8.210 nan 0.000 0.408 32 L N -0.640 120.504 121.223 -0.133 0.000 2.083 32 L HA -0.251 4.089 4.340 0.001 0.000 0.209 32 L C 2.666 179.579 176.870 0.072 0.000 1.083 32 L CA 1.562 56.411 54.840 0.015 0.000 0.752 32 L CB -0.841 41.254 42.059 0.059 0.000 0.899 32 L HN 0.312 nan 8.230 nan 0.000 0.433 33 Y N 0.509 120.617 120.300 -0.320 0.000 2.184 33 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 33 Y C 2.784 178.500 175.900 -0.308 0.000 1.129 33 Y CA 1.226 58.912 58.100 -0.689 0.000 1.144 33 Y CB 0.016 37.708 38.460 -1.280 0.000 0.995 33 Y HN 0.063 nan 8.280 nan 0.000 0.513 34 Q N 0.301 119.910 119.800 -0.319 0.000 2.291 34 Q HA -0.093 4.247 4.340 0.001 0.000 0.205 34 Q C 1.373 177.256 176.000 -0.194 0.000 0.970 34 Q CA 1.033 56.665 55.803 -0.284 0.000 0.876 34 Q CB -0.042 28.639 28.738 -0.094 0.000 0.935 34 Q HN 0.434 nan 8.270 nan 0.000 0.455 35 R N -0.839 119.587 120.500 -0.124 0.000 2.393 35 R HA 0.197 4.537 4.340 0.001 0.000 0.244 35 R C 0.865 177.151 176.300 -0.023 0.000 0.920 35 R CA 0.317 56.406 56.100 -0.019 0.000 1.076 35 R CB -0.211 30.134 30.300 0.076 0.000 1.119 35 R HN 0.273 nan 8.270 nan 0.000 0.524 36 G N 1.907 110.653 108.800 -0.089 0.000 2.249 36 G HA2 -0.247 3.713 3.960 0.001 0.000 0.273 36 G HA3 -0.247 3.713 3.960 0.001 0.000 0.273 36 G C 0.834 175.766 174.900 0.054 0.000 1.036 36 G CA 0.344 45.422 45.100 -0.037 0.000 0.824 36 G HN 0.231 nan 8.290 nan 0.000 0.504 37 I N -1.527 119.115 120.570 0.120 0.000 2.315 37 I HA 0.064 4.234 4.170 0.001 0.000 0.248 37 I C 1.128 177.283 176.117 0.064 0.000 1.117 37 I CA 0.868 62.253 61.300 0.143 0.000 1.404 37 I CB -0.912 37.237 38.000 0.248 0.000 1.071 37 I HN 0.292 nan 8.210 nan 0.000 0.419 38 Y N 1.051 121.467 120.300 0.194 0.000 2.499 38 Y HA 0.443 4.994 4.550 0.001 0.000 0.347 38 Y C -2.047 174.016 175.900 0.272 0.000 0.987 38 Y CA -2.779 55.432 58.100 0.186 0.000 1.044 38 Y CB 1.212 39.730 38.460 0.098 0.000 1.245 38 Y HN -0.121 nan 8.280 nan 0.000 0.461 39 P HA 0.006 nan 4.420 nan 0.000 0.269 39 P C 0.561 178.109 177.300 0.414 0.000 1.209 39 P CA 0.161 63.412 63.100 0.252 0.000 0.776 39 P CB 1.242 33.030 31.700 0.147 0.000 0.876 40 S N 1.775 117.689 115.700 0.357 0.000 2.392 40 S HA -0.243 4.227 4.470 0.001 0.000 0.232 40 S C 1.421 176.272 174.600 0.418 0.000 1.041 40 S CA 1.464 59.958 58.200 0.490 0.000 1.026 40 S CB -1.023 62.386 63.200 0.350 0.000 0.845 40 S HN 0.665 nan 8.310 nan 0.000 0.465 41 E N 1.900 122.250 120.200 0.250 0.000 2.472 41 E HA -0.108 4.243 4.350 0.001 0.000 0.200 41 E C 1.400 178.070 176.600 0.116 0.000 1.046 41 E CA 1.290 57.784 56.400 0.157 0.000 0.871 41 E CB -0.980 28.780 29.700 0.100 0.000 0.806 41 E HN 0.827 nan 8.360 nan 0.000 0.533 42 T N -2.169 112.460 114.554 0.126 0.000 3.163 42 T HA 0.267 4.617 4.350 0.001 0.000 0.252 42 T C 0.015 174.534 174.700 -0.302 0.000 1.056 42 T CA -0.546 61.507 62.100 -0.079 0.000 0.947 42 T CB -0.547 68.261 68.868 -0.100 0.000 1.016 42 T HN -0.016 nan 8.240 nan 0.000 0.554 43 F N 0.858 120.816 119.950 0.015 0.000 2.522 43 F HA 0.665 5.192 4.527 0.000 0.000 0.324 43 F C 0.425 176.186 175.800 -0.066 0.000 1.077 43 F CA -0.936 57.037 58.000 -0.046 0.000 0.944 43 F CB 2.383 41.338 39.000 -0.075 0.000 1.175 43 F HN -0.098 nan 8.300 nan 0.000 0.468 44 T N 1.933 116.547 114.554 0.100 0.000 2.907 44 T HA 0.511 4.861 4.350 0.001 0.000 0.292 44 T C -0.537 174.172 174.700 0.015 0.000 1.043 44 T CA -0.747 61.373 62.100 0.033 0.000 1.003 44 T CB 0.878 69.747 68.868 0.002 0.000 1.084 44 T HN 0.552 nan 8.240 nan 0.000 0.483 45 R N 1.916 122.410 120.500 -0.010 0.000 2.340 45 R HA 0.671 5.011 4.340 0.001 0.000 0.300 45 R C -0.883 175.412 176.300 -0.009 0.000 1.069 45 R CA -0.517 55.568 56.100 -0.025 0.000 0.984 45 R CB 1.325 31.604 30.300 -0.036 0.000 1.003 45 R HN 0.346 nan 8.270 nan 0.000 0.459 46 V N 2.424 122.337 119.914 -0.001 0.000 3.049 46 V HA 0.206 4.326 4.120 0.001 0.000 0.309 46 V C -1.320 174.753 176.094 -0.035 0.000 1.148 46 V CA -0.866 61.438 62.300 0.006 0.000 0.990 46 V CB 2.603 34.467 31.823 0.067 0.000 1.039 46 V HN 0.637 nan 8.190 nan 0.000 0.430 47 Q N 3.587 123.349 119.800 -0.064 0.000 2.278 47 Q HA 0.617 4.958 4.340 0.001 0.000 0.257 47 Q C -0.872 174.991 176.000 -0.229 0.000 0.928 47 Q CA -0.370 55.362 55.803 -0.119 0.000 0.932 47 Q CB 1.621 30.305 28.738 -0.090 0.000 1.221 47 Q HN 0.572 nan 8.270 nan 0.000 0.434 48 K N 1.457 121.650 120.400 -0.346 0.000 2.572 48 K HA 0.264 4.584 4.320 0.001 0.000 0.263 48 K C -1.435 174.848 176.600 -0.529 0.000 0.932 48 K CA -0.416 55.467 56.287 -0.673 0.000 0.838 48 K CB 0.645 32.357 32.500 -1.314 0.000 1.366 48 K HN 0.410 nan 8.250 nan 0.000 0.425 49 Y N 1.523 121.670 120.300 -0.254 0.000 4.324 49 Y HA -0.242 4.308 4.550 0.000 0.000 0.224 49 Y C 1.066 176.886 175.900 -0.133 0.000 1.113 49 Y CA 1.621 59.609 58.100 -0.188 0.000 1.887 49 Y CB -2.076 36.260 38.460 -0.207 0.000 1.602 49 Y HN 1.109 nan 8.280 nan 0.000 0.654 50 G N -1.158 107.621 108.800 -0.036 0.000 2.148 50 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 50 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 50 G C -0.028 174.855 174.900 -0.027 0.000 0.981 50 G CA 0.290 45.373 45.100 -0.029 0.000 0.670 50 G HN 0.539 nan 8.290 nan 0.000 0.528 51 L N -0.403 120.796 121.223 -0.039 0.000 2.303 51 L HA 0.699 5.039 4.340 0.001 0.000 0.266 51 L C 0.216 177.048 176.870 -0.063 0.000 1.011 51 L CA -1.040 53.779 54.840 -0.034 0.000 0.818 51 L CB 2.105 44.162 42.059 -0.003 0.000 1.326 51 L HN 0.006 nan 8.230 nan 0.000 0.435 52 T N 2.711 117.236 114.554 -0.047 0.000 2.762 52 T HA 0.511 4.861 4.350 0.001 0.000 0.303 52 T C -0.400 174.267 174.700 -0.055 0.000 0.977 52 T CA -0.304 61.764 62.100 -0.053 0.000 0.961 52 T CB 0.319 69.160 68.868 -0.044 0.000 0.944 52 T HN 0.050 nan 8.240 nan 0.000 0.481 53 L N 3.501 124.694 121.223 -0.050 0.000 2.334 53 L HA 0.613 4.954 4.340 0.001 0.000 0.270 53 L C -0.217 176.636 176.870 -0.030 0.000 1.018 53 L CA -0.843 53.982 54.840 -0.025 0.000 0.811 53 L CB 1.428 43.509 42.059 0.037 0.000 1.271 53 L HN 0.537 nan 8.230 nan 0.000 0.443 54 L N 2.547 123.713 121.223 -0.095 0.000 2.282 54 L HA 0.694 5.034 4.340 0.001 0.000 0.288 54 L C -0.638 176.280 176.870 0.081 0.000 1.033 54 L CA -0.718 54.043 54.840 -0.133 0.000 0.807 54 L CB 1.584 43.289 42.059 -0.589 0.000 1.209 54 L HN 0.414 nan 8.230 nan 0.000 0.423 55 V N -0.398 119.627 119.914 0.186 0.000 2.789 55 V HA 0.516 4.637 4.120 0.001 0.000 0.311 55 V C 0.015 176.153 176.094 0.074 0.000 1.073 55 V CA -0.709 61.683 62.300 0.154 0.000 0.921 55 V CB 1.585 33.403 31.823 -0.008 0.000 1.009 55 V HN 0.678 nan 8.190 nan 0.000 0.426 56 T N 2.147 116.595 114.554 -0.178 0.000 2.906 56 T HA 0.264 4.614 4.350 0.001 0.000 0.320 56 T C 1.185 175.690 174.700 -0.324 0.000 1.088 56 T CA 0.960 62.726 62.100 -0.556 0.000 1.120 56 T CB 0.691 69.151 68.868 -0.680 0.000 1.000 56 T HN 1.398 nan 8.240 nan 0.000 0.550 57 T N 0.376 114.734 114.554 -0.326 0.000 3.040 57 T HA 0.211 4.561 4.350 0.001 0.000 0.266 57 T C 0.493 175.086 174.700 -0.179 0.000 1.005 57 T CA -0.365 61.621 62.100 -0.190 0.000 0.906 57 T CB 0.075 68.868 68.868 -0.125 0.000 1.082 57 T HN 0.664 nan 8.240 nan 0.000 0.531 58 D N 1.992 122.241 120.400 -0.252 0.000 2.363 58 D HA 0.070 4.711 4.640 0.001 0.000 0.263 58 D C 1.280 177.495 176.300 -0.142 0.000 1.258 58 D CA -0.095 53.796 54.000 -0.182 0.000 0.907 58 D CB 0.648 41.308 40.800 -0.234 0.000 1.107 58 D HN 0.243 nan 8.370 nan 0.000 0.495 59 L N 3.662 124.834 121.223 -0.084 0.000 2.021 59 L HA -0.269 4.072 4.340 0.001 0.000 0.215 59 L C 2.178 179.021 176.870 -0.045 0.000 1.074 59 L CA 1.438 56.242 54.840 -0.061 0.000 0.760 59 L CB -0.354 41.681 42.059 -0.040 0.000 0.889 59 L HN 0.417 nan 8.230 nan 0.000 0.433 60 E N -0.029 120.155 120.200 -0.027 0.000 2.051 60 E HA -0.234 4.116 4.350 0.001 0.000 0.192 60 E C 1.939 178.545 176.600 0.011 0.000 0.991 60 E CA 1.010 57.410 56.400 0.000 0.000 0.799 60 E CB -0.386 29.322 29.700 0.015 0.000 0.748 60 E HN 0.217 nan 8.360 nan 0.000 0.449 61 L N 0.455 121.650 121.223 -0.048 0.000 2.093 61 L HA -0.055 4.286 4.340 0.001 0.000 0.208 61 L C 1.906 178.747 176.870 -0.049 0.000 1.085 61 L CA 1.376 56.170 54.840 -0.076 0.000 0.755 61 L CB -0.306 41.530 42.059 -0.373 0.000 0.904 61 L HN 0.148 nan 8.230 nan 0.000 0.435 62 I N -0.379 120.131 120.570 -0.100 0.000 2.127 62 I HA -0.365 3.805 4.170 0.001 0.000 0.241 62 I C 2.594 178.683 176.117 -0.047 0.000 1.075 62 I CA 1.816 63.059 61.300 -0.096 0.000 1.334 62 I CB -0.426 37.511 38.000 -0.104 0.000 1.040 62 I HN 0.293 nan 8.210 nan 0.000 0.405 63 K N 0.200 120.589 120.400 -0.017 0.000 2.063 63 K HA -0.275 4.045 4.320 0.001 0.000 0.208 63 K C 2.400 179.010 176.600 0.017 0.000 1.048 63 K CA 1.789 58.073 56.287 -0.004 0.000 0.928 63 K CB -0.324 32.180 32.500 0.007 0.000 0.713 63 K HN 0.218 nan 8.250 nan 0.000 0.442 64 Y N 1.504 121.768 120.300 -0.061 0.000 2.114 64 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 64 Y C 1.840 177.710 175.900 -0.050 0.000 1.143 64 Y CA 1.740 59.805 58.100 -0.058 0.000 1.135 64 Y CB -0.220 38.230 38.460 -0.017 0.000 0.980 64 Y HN 0.005 nan 8.280 nan 0.000 0.499 65 L N 0.294 121.535 121.223 0.031 0.000 2.093 65 L HA -0.239 4.101 4.340 0.001 0.000 0.208 65 L C 2.506 179.312 176.870 -0.105 0.000 1.085 65 L CA 1.630 56.435 54.840 -0.058 0.000 0.755 65 L CB -0.776 41.257 42.059 -0.044 0.000 0.904 65 L HN 0.412 nan 8.230 nan 0.000 0.435 66 N N 0.436 119.082 118.700 -0.091 0.000 2.120 66 N HA -0.205 4.535 4.740 0.001 0.000 0.188 66 N C 1.568 177.028 175.510 -0.083 0.000 1.024 66 N CA 1.239 54.239 53.050 -0.084 0.000 0.852 66 N CB 0.028 38.472 38.487 -0.071 0.000 1.003 66 N HN 0.341 nan 8.380 nan 0.000 0.424 67 N N 0.819 119.453 118.700 -0.110 0.000 2.120 67 N HA -0.107 4.633 4.740 0.001 0.000 0.188 67 N C 1.912 177.389 175.510 -0.055 0.000 1.024 67 N CA 0.735 53.725 53.050 -0.099 0.000 0.852 67 N CB -0.529 37.867 38.487 -0.151 0.000 1.003 67 N HN 0.085 nan 8.380 nan 0.000 0.424 68 V N 0.826 120.656 119.914 -0.139 0.000 2.295 68 V HA -0.169 3.952 4.120 0.001 0.000 0.246 68 V C 2.462 178.578 176.094 0.035 0.000 1.049 68 V CA 1.162 63.470 62.300 0.013 0.000 1.024 68 V CB -0.516 31.232 31.823 -0.126 0.000 0.648 68 V HN 0.057 nan 8.190 nan 0.000 0.447 69 V N -0.334 119.570 119.914 -0.016 0.000 2.332 69 V HA -0.274 3.846 4.120 0.001 0.000 0.248 69 V C 2.561 178.638 176.094 -0.028 0.000 1.055 69 V CA 2.237 64.538 62.300 0.002 0.000 1.038 69 V CB -0.579 31.237 31.823 -0.011 0.000 0.651 69 V HN 0.535 nan 8.190 nan 0.000 0.450 70 E N -0.241 119.924 120.200 -0.057 0.000 2.077 70 E HA -0.227 4.124 4.350 0.001 0.000 0.193 70 E C 2.170 178.661 176.600 -0.181 0.000 0.989 70 E CA 1.286 57.633 56.400 -0.088 0.000 0.800 70 E CB -0.283 29.372 29.700 -0.076 0.000 0.746 70 E HN 0.555 nan 8.360 nan 0.000 0.452 71 Q N -0.034 119.614 119.800 -0.254 0.000 2.119 71 Q HA -0.007 4.333 4.340 0.001 0.000 0.201 71 Q C 2.090 177.655 176.000 -0.724 0.000 0.972 71 Q CA 1.117 56.525 55.803 -0.658 0.000 0.847 71 Q CB -0.294 27.946 28.738 -0.830 0.000 0.903 71 Q HN 0.357 nan 8.270 nan 0.000 0.433 72 L N -0.002 121.040 121.223 -0.302 0.000 2.042 72 L HA -0.240 4.100 4.340 0.001 0.000 0.210 72 L C 2.242 179.120 176.870 0.014 0.000 1.076 72 L CA 1.536 56.347 54.840 -0.048 0.000 0.749 72 L CB -0.300 41.810 42.059 0.085 0.000 0.893 72 L HN 0.232 nan 8.230 nan 0.000 0.432 73 K N -0.337 120.053 120.400 -0.017 0.000 2.063 73 K HA -0.209 4.111 4.320 0.001 0.000 0.208 73 K C 1.696 178.328 176.600 0.054 0.000 1.048 73 K CA 1.723 58.031 56.287 0.035 0.000 0.928 73 K CB -0.196 32.310 32.500 0.010 0.000 0.713 73 K HN 0.277 nan 8.250 nan 0.000 0.442 74 D N -0.298 120.065 120.400 -0.062 0.000 2.117 74 D HA -0.160 4.480 4.640 0.001 0.000 0.197 74 D C 1.715 178.120 176.300 0.175 0.000 0.987 74 D CA 0.909 54.895 54.000 -0.024 0.000 0.829 74 D CB -0.125 40.545 40.800 -0.215 0.000 0.961 74 D HN 0.279 nan 8.370 nan 0.000 0.460 75 W N 0.781 122.098 121.300 0.029 0.000 2.436 75 W HA 0.117 4.778 4.660 0.000 0.000 0.284 75 W C 2.212 178.779 176.519 0.079 0.000 1.225 75 W CA 0.038 57.396 57.345 0.021 0.000 1.271 75 W CB -1.038 28.390 29.460 -0.055 0.000 1.114 75 W HN 0.042 nan 8.180 nan 0.000 0.559 76 L N -1.095 120.315 121.223 0.311 0.000 2.141 76 L HA -0.237 4.104 4.340 0.001 0.000 0.209 76 L C 2.410 179.493 176.870 0.356 0.000 1.094 76 L CA 1.355 56.333 54.840 0.230 0.000 0.763 76 L CB -1.016 41.054 42.059 0.019 0.000 0.908 76 L HN -0.076 nan 8.230 nan 0.000 0.437 77 Y N 0.872 121.297 120.300 0.208 0.000 2.242 77 Y HA -0.194 4.357 4.550 0.000 0.000 0.291 77 Y C 2.292 178.289 175.900 0.160 0.000 1.137 77 Y CA 1.449 59.661 58.100 0.186 0.000 1.181 77 Y CB 0.124 38.655 38.460 0.119 0.000 0.989 77 Y HN -0.035 nan 8.280 nan 0.000 0.527 78 K N 0.088 120.589 120.400 0.169 0.000 2.487 78 K HA 0.053 4.373 4.320 0.001 0.000 0.192 78 K C 0.555 177.179 176.600 0.040 0.000 1.027 78 K CA 0.882 57.211 56.287 0.070 0.000 1.054 78 K CB 0.116 32.724 32.500 0.180 0.000 0.824 78 K HN 0.233 nan 8.250 nan 0.000 0.510 79 S N 0.309 116.072 115.700 0.104 0.000 3.635 79 S HA -0.117 4.354 4.470 0.001 0.000 0.328 79 S C 0.758 175.401 174.600 0.071 0.000 1.135 79 S CA 0.747 59.010 58.200 0.104 0.000 0.942 79 S CB -1.475 61.730 63.200 0.009 0.000 0.930 79 S HN 0.317 nan 8.310 nan 0.000 0.512 80 S N -0.457 115.288 115.700 0.075 0.000 2.535 80 S HA 0.185 4.655 4.470 0.001 0.000 0.214 80 S C 0.663 175.229 174.600 -0.058 0.000 0.980 80 S CA 0.097 58.281 58.200 -0.026 0.000 0.907 80 S CB 0.484 63.618 63.200 -0.110 0.000 0.790 80 S HN 0.461 nan 8.310 nan 0.000 0.510 81 V N 2.822 122.767 119.914 0.052 0.000 2.406 81 V HA 0.241 4.361 4.120 0.001 0.000 0.272 81 V C 0.639 176.789 176.094 0.093 0.000 1.043 81 V CA -0.246 62.094 62.300 0.067 0.000 0.915 81 V CB 1.277 33.196 31.823 0.159 0.000 0.988 81 V HN 0.323 nan 8.190 nan 0.000 0.466 82 Q N 3.522 123.371 119.800 0.080 0.000 2.259 82 Q HA 0.159 4.499 4.340 0.001 0.000 0.201 82 Q C 0.457 176.522 176.000 0.107 0.000 0.938 82 Q CA 0.685 56.539 55.803 0.084 0.000 0.872 82 Q CB 0.482 29.257 28.738 0.063 0.000 0.971 82 Q HN 0.845 nan 8.270 nan 0.000 0.494 83 K N -0.682 119.803 120.400 0.142 0.000 2.597 83 K HA 0.497 4.817 4.320 0.001 0.000 0.282 83 K C -2.021 174.710 176.600 0.218 0.000 0.975 83 K CA -0.764 55.619 56.287 0.159 0.000 0.867 83 K CB 1.166 33.688 32.500 0.036 0.000 1.465 83 K HN 0.021 nan 8.250 nan 0.000 0.417 84 L N 1.954 123.309 121.223 0.220 0.000 2.385 84 L HA 0.669 5.009 4.340 0.001 0.000 0.273 84 L C -1.731 175.365 176.870 0.376 0.000 0.990 84 L CA -0.792 54.150 54.840 0.171 0.000 0.821 84 L CB 2.076 43.944 42.059 -0.318 0.000 1.279 84 L HN 0.575 nan 8.230 nan 0.000 0.412 85 V N 5.129 125.272 119.914 0.382 0.000 2.588 85 V HA 0.431 4.551 4.120 0.001 0.000 0.304 85 V C -0.517 175.823 176.094 0.409 0.000 1.042 85 V CA -0.692 61.854 62.300 0.410 0.000 0.877 85 V CB 2.019 34.062 31.823 0.366 0.000 0.996 85 V HN 0.467 nan 8.190 nan 0.000 0.425 86 V N 5.363 125.565 119.914 0.479 0.000 2.333 86 V HA 0.369 4.490 4.120 0.001 0.000 0.274 86 V C 0.012 176.375 176.094 0.448 0.000 1.028 86 V CA -0.547 62.022 62.300 0.449 0.000 0.851 86 V CB 1.504 33.566 31.823 0.398 0.000 1.000 86 V HN 0.620 nan 8.190 nan 0.000 0.456 87 V N 6.372 126.508 119.914 0.370 0.000 2.432 87 V HA 0.414 4.535 4.120 0.001 0.000 0.275 87 V C 0.062 176.341 176.094 0.308 0.000 1.043 87 V CA -0.383 62.098 62.300 0.302 0.000 0.925 87 V CB 1.515 33.463 31.823 0.209 0.000 0.985 87 V HN 0.570 nan 8.190 nan 0.000 0.466 88 I N 4.267 125.017 120.570 0.299 0.000 2.355 88 I HA 0.487 4.658 4.170 0.001 0.000 0.288 88 I C 0.144 176.374 176.117 0.188 0.000 0.999 88 I CA 0.206 61.668 61.300 0.270 0.000 1.163 88 I CB 1.403 39.596 38.000 0.322 0.000 1.316 88 I HN 0.586 nan 8.210 nan 0.000 0.454 89 S N 5.096 120.885 115.700 0.147 0.000 2.568 89 S HA 0.363 4.833 4.470 0.001 0.000 0.293 89 S C -0.095 174.552 174.600 0.079 0.000 1.089 89 S CA -0.818 57.443 58.200 0.101 0.000 0.945 89 S CB 2.188 65.432 63.200 0.073 0.000 1.077 89 S HN 0.619 nan 8.310 nan 0.000 0.485 90 N N 1.626 120.364 118.700 0.064 0.000 2.440 90 N HA 0.067 4.808 4.740 0.001 0.000 0.265 90 N C 0.850 176.379 175.510 0.031 0.000 1.239 90 N CA 0.162 53.240 53.050 0.047 0.000 0.909 90 N CB 0.237 38.749 38.487 0.042 0.000 1.066 90 N HN 0.708 nan 8.380 nan 0.000 0.474 91 I N 3.027 123.610 120.570 0.022 0.000 2.264 91 I HA -0.241 3.929 4.170 0.001 0.000 0.248 91 I C 2.147 178.264 176.117 -0.001 0.000 1.111 91 I CA 1.269 62.572 61.300 0.005 0.000 1.382 91 I CB 0.090 38.086 38.000 -0.006 0.000 1.060 91 I HN 0.705 nan 8.210 nan 0.000 0.418 92 E N -0.226 119.976 120.200 0.004 0.000 2.112 92 E HA -0.179 4.171 4.350 0.001 0.000 0.190 92 E C 2.118 178.721 176.600 0.005 0.000 0.979 92 E CA 1.419 57.820 56.400 0.002 0.000 0.814 92 E CB 0.143 29.845 29.700 0.003 0.000 0.762 92 E HN 0.526 nan 8.360 nan 0.000 0.460 93 S N -1.805 113.902 115.700 0.012 0.000 2.483 93 S HA 0.224 4.695 4.470 0.001 0.000 0.221 93 S C 1.578 176.189 174.600 0.017 0.000 1.030 93 S CA 0.521 58.730 58.200 0.015 0.000 0.925 93 S CB 0.888 64.099 63.200 0.019 0.000 0.795 93 S HN 0.409 nan 8.310 nan 0.000 0.511 94 G N 1.340 110.152 108.800 0.019 0.000 2.176 94 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 94 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 94 G C -0.171 174.750 174.900 0.036 0.000 0.979 94 G CA 0.241 45.354 45.100 0.022 0.000 0.641 94 G HN 0.752 nan 8.290 nan 0.000 0.530 95 E N 0.676 120.900 120.200 0.041 0.000 2.417 95 E HA 0.343 4.693 4.350 0.001 0.000 0.261 95 E C 0.594 177.234 176.600 0.066 0.000 1.000 95 E CA -0.402 56.028 56.400 0.051 0.000 0.919 95 E CB 0.542 30.270 29.700 0.047 0.000 0.955 95 E HN 0.149 nan 8.360 nan 0.000 0.455 96 V N 7.551 127.511 119.914 0.076 0.000 2.415 96 V HA -0.030 4.090 4.120 0.001 0.000 0.267 96 V C 1.133 177.285 176.094 0.096 0.000 1.042 96 V CA 0.336 62.693 62.300 0.095 0.000 1.000 96 V CB 0.575 32.462 31.823 0.106 0.000 1.015 96 V HN 0.777 nan 8.190 nan 0.000 0.478 97 L N 3.570 124.860 121.223 0.112 0.000 2.357 97 L HA 0.368 4.709 4.340 0.001 0.000 0.211 97 L C 0.772 177.721 176.870 0.132 0.000 1.075 97 L CA 0.658 55.567 54.840 0.115 0.000 0.830 97 L CB 0.256 42.386 42.059 0.118 0.000 0.996 97 L HN 0.598 nan 8.230 nan 0.000 0.467 98 E N -0.368 119.926 120.200 0.156 0.000 2.366 98 E HA 0.476 4.826 4.350 0.001 0.000 0.278 98 E C -1.015 175.687 176.600 0.169 0.000 0.923 98 E CA -0.685 55.799 56.400 0.139 0.000 0.761 98 E CB 2.547 32.362 29.700 0.193 0.000 1.231 98 E HN -0.012 nan 8.360 nan 0.000 0.443 99 R N 1.909 122.454 120.500 0.075 0.000 2.468 99 R HA 0.252 4.592 4.340 0.001 0.000 0.302 99 R C -1.500 174.828 176.300 0.047 0.000 1.041 99 R CA -0.618 55.566 56.100 0.140 0.000 0.899 99 R CB 1.018 31.385 30.300 0.112 0.000 1.167 99 R HN 0.408 nan 8.270 nan 0.000 0.483 100 W N 3.255 124.621 121.300 0.110 0.000 2.416 100 W HA 0.239 4.900 4.660 0.000 0.000 0.318 100 W C 0.391 176.865 176.519 -0.076 0.000 1.150 100 W CA -0.178 57.174 57.345 0.012 0.000 1.392 100 W CB 0.833 30.392 29.460 0.165 0.000 1.311 100 W HN 0.304 nan 8.180 nan 0.000 0.436 101 Q N 3.357 123.088 119.800 -0.116 0.000 2.325 101 Q HA 0.419 4.759 4.340 0.001 0.000 0.262 101 Q C -1.455 174.389 176.000 -0.259 0.000 0.968 101 Q CA -0.667 55.086 55.803 -0.083 0.000 0.877 101 Q CB 0.687 29.398 28.738 -0.045 0.000 1.253 101 Q HN 0.357 nan 8.270 nan 0.000 0.448 102 F N 3.138 123.256 119.950 0.280 0.000 2.325 102 F HA 0.308 4.835 4.527 0.000 0.000 0.369 102 F C -0.081 175.861 175.800 0.237 0.000 1.095 102 F CA -0.853 57.356 58.000 0.349 0.000 1.082 102 F CB 1.067 40.466 39.000 0.665 0.000 1.289 102 F HN 0.352 nan 8.300 nan 0.000 0.462 103 D N 4.740 125.291 120.400 0.253 0.000 2.277 103 D HA 0.335 4.975 4.640 0.001 0.000 0.249 103 D C 0.026 176.427 176.300 0.167 0.000 1.134 103 D CA 0.163 54.255 54.000 0.154 0.000 0.863 103 D CB 1.980 42.818 40.800 0.063 0.000 1.143 103 D HN 0.350 nan 8.370 nan 0.000 0.458 104 I N 2.148 122.818 120.570 0.166 0.000 2.354 104 I HA 0.162 4.332 4.170 0.001 0.000 0.292 104 I C 0.459 176.640 176.117 0.107 0.000 0.989 104 I CA -0.522 60.870 61.300 0.153 0.000 1.188 104 I CB 1.386 39.516 38.000 0.217 0.000 1.342 104 I HN 0.062 nan 8.210 nan 0.000 0.457 105 E N 4.634 124.880 120.200 0.077 0.000 2.171 105 E HA 0.553 4.904 4.350 0.001 0.000 0.271 105 E C -1.133 175.506 176.600 0.065 0.000 0.916 105 E CA -0.625 55.805 56.400 0.048 0.000 0.774 105 E CB 2.011 31.716 29.700 0.008 0.000 1.128 105 E HN 0.507 nan 8.360 nan 0.000 0.403 106 S N 1.517 117.238 115.700 0.036 0.000 2.566 106 S HA 0.246 4.716 4.470 0.001 0.000 0.298 106 S C -1.002 173.536 174.600 -0.102 0.000 1.083 106 S CA -0.932 57.241 58.200 -0.044 0.000 0.978 106 S CB 1.505 64.719 63.200 0.023 0.000 1.073 106 S HN 0.521 nan 8.310 nan 0.000 0.491 107 D N 1.204 121.492 120.400 -0.185 0.000 2.428 107 D HA 0.225 4.866 4.640 0.001 0.000 0.221 107 D C 0.431 176.646 176.300 -0.141 0.000 1.123 107 D CA -0.386 53.533 54.000 -0.136 0.000 0.869 107 D CB 0.530 41.249 40.800 -0.135 0.000 1.032 107 D HN 0.379 nan 8.370 nan 0.000 0.506 108 K N 1.266 121.607 120.400 -0.098 0.000 2.574 108 K HA -0.053 4.267 4.320 0.001 0.000 0.193 108 K C 1.517 178.064 176.600 -0.089 0.000 1.035 108 K CA 0.953 57.184 56.287 -0.093 0.000 0.982 108 K CB 0.121 32.584 32.500 -0.063 0.000 0.795 108 K HN 0.460 nan 8.250 nan 0.000 0.491 109 T N -2.221 112.284 114.554 -0.080 0.000 3.081 109 T HA 0.257 4.607 4.350 0.001 0.000 0.250 109 T C 0.994 175.653 174.700 -0.068 0.000 1.100 109 T CA -0.153 61.910 62.100 -0.063 0.000 1.038 109 T CB 0.133 68.974 68.868 -0.046 0.000 0.962 109 T HN 0.100 nan 8.240 nan 0.000 0.516 115 A N 2.469 125.300 122.820 0.018 0.000 2.386 115 A HA 0.699 5.019 4.320 0.001 0.000 0.248 115 A C -2.118 175.480 177.584 0.022 0.000 1.082 115 A CA -1.004 51.044 52.037 0.019 0.000 0.789 115 A CB -0.812 18.196 19.000 0.014 0.000 1.025 115 A HN 0.574 nan 8.150 nan 0.000 0.490 116 P HA 0.231 nan 4.420 nan 0.000 0.268 116 P C -0.533 176.781 177.300 0.024 0.000 1.205 116 P CA -0.094 63.024 63.100 0.030 0.000 0.771 116 P CB 0.478 32.197 31.700 0.033 0.000 0.858 117 R N 1.078 121.593 120.500 0.025 0.000 2.543 117 R HA 0.105 4.445 4.340 0.001 0.000 0.277 117 R C 0.944 177.257 176.300 0.022 0.000 1.074 117 R CA 0.022 56.134 56.100 0.019 0.000 1.076 117 R CB 0.118 30.427 30.300 0.016 0.000 0.993 117 R HN 0.488 nan 8.270 nan 0.000 0.459 118 E N 1.964 122.174 120.200 0.017 0.000 2.422 118 E HA -0.021 4.330 4.350 0.001 0.000 0.267 118 E C -0.567 176.044 176.600 0.018 0.000 1.466 118 E CA 0.093 56.503 56.400 0.017 0.000 1.767 118 E CB 0.104 29.812 29.700 0.012 0.000 1.471 118 E HN 0.172 nan 8.360 nan 0.000 0.446 119 K N 0.785 121.200 120.400 0.024 0.000 2.244 119 K HA 0.219 4.539 4.320 0.001 0.000 0.260 119 K C -0.342 176.276 176.600 0.029 0.000 0.951 119 K CA -0.595 55.708 56.287 0.026 0.000 0.826 119 K CB 1.257 33.776 32.500 0.032 0.000 1.108 119 K HN 0.112 nan 8.250 nan 0.000 0.433 120 S N 2.793 118.508 115.700 0.025 0.000 2.592 120 S HA 0.060 4.530 4.470 0.001 0.000 0.271 120 S C 0.995 175.612 174.600 0.028 0.000 1.326 120 S CA -0.543 57.671 58.200 0.024 0.000 1.024 120 S CB 1.476 64.686 63.200 0.017 0.000 0.921 120 S HN 0.674 nan 8.310 nan 0.000 0.527 121 Q N 1.184 121.002 119.800 0.030 0.000 2.124 121 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 121 Q C 1.996 178.012 176.000 0.026 0.000 0.977 121 Q CA 1.882 57.706 55.803 0.034 0.000 0.850 121 Q CB -0.496 28.262 28.738 0.033 0.000 0.901 121 Q HN 0.932 nan 8.270 nan 0.000 0.429 122 K N 1.204 121.615 120.400 0.018 0.000 2.026 122 K HA -0.110 4.210 4.320 0.001 0.000 0.208 122 K C 1.947 178.551 176.600 0.006 0.000 1.048 122 K CA 1.665 57.959 56.287 0.012 0.000 0.929 122 K CB -0.487 32.018 32.500 0.008 0.000 0.713 122 K HN 0.081 nan 8.250 nan 0.000 0.439 123 A N 0.834 123.659 122.820 0.008 0.000 1.902 123 A HA -0.073 4.247 4.320 0.001 0.000 0.217 123 A C 2.303 179.885 177.584 -0.003 0.000 1.181 123 A CA 1.778 53.818 52.037 0.005 0.000 0.623 123 A CB -0.705 18.302 19.000 0.012 0.000 0.818 123 A HN 0.396 nan 8.150 nan 0.000 0.443 124 I N -0.678 119.895 120.570 0.005 0.000 2.226 124 I HA -0.311 3.859 4.170 0.001 0.000 0.245 124 I C 2.807 178.864 176.117 -0.100 0.000 1.100 124 I CA 1.513 62.807 61.300 -0.010 0.000 1.374 124 I CB -0.426 37.593 38.000 0.032 0.000 1.057 124 I HN 0.430 nan 8.210 nan 0.000 0.413 125 Q N 0.413 120.182 119.800 -0.051 0.000 2.124 125 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 125 Q C 1.790 177.731 176.000 -0.097 0.000 0.977 125 Q CA 1.577 57.356 55.803 -0.040 0.000 0.850 125 Q CB -0.112 28.673 28.738 0.079 0.000 0.901 125 Q HN 0.474 nan 8.270 nan 0.000 0.429 126 D N 0.586 120.950 120.400 -0.059 0.000 2.123 126 D HA -0.159 4.481 4.640 0.001 0.000 0.196 126 D C 1.581 177.827 176.300 -0.089 0.000 0.992 126 D CA 1.163 55.131 54.000 -0.053 0.000 0.833 126 D CB -0.038 40.748 40.800 -0.024 0.000 0.954 126 D HN 0.331 nan 8.370 nan 0.000 0.455 127 E N 0.045 120.180 120.200 -0.109 0.000 2.047 127 E HA -0.076 4.274 4.350 0.001 0.000 0.191 127 E C 2.385 178.838 176.600 -0.245 0.000 0.987 127 E CA 0.377 56.713 56.400 -0.106 0.000 0.799 127 E CB -0.015 29.673 29.700 -0.020 0.000 0.752 127 E HN 0.281 nan 8.360 nan 0.000 0.449 128 I N 1.018 121.279 120.570 -0.515 0.000 2.208 128 I HA -0.316 3.854 4.170 0.001 0.000 0.245 128 I C 2.750 178.556 176.117 -0.518 0.000 1.097 128 I CA 1.098 61.897 61.300 -0.834 0.000 1.363 128 I CB -0.301 36.945 38.000 -1.257 0.000 1.051 128 I HN 0.071 nan 8.210 nan 0.000 0.413 129 R N 0.917 121.197 120.500 -0.367 0.000 2.094 129 R HA -0.212 4.129 4.340 0.001 0.000 0.239 129 R C 2.413 178.665 176.300 -0.081 0.000 1.137 129 R CA 2.346 58.350 56.100 -0.159 0.000 0.943 129 R CB -0.208 30.056 30.300 -0.059 0.000 0.850 129 R HN 0.262 nan 8.270 nan 0.000 0.433 130 S N -0.063 115.598 115.700 -0.066 0.000 2.368 130 S HA -0.109 4.361 4.470 0.001 0.000 0.225 130 S C 1.967 176.589 174.600 0.037 0.000 1.030 130 S CA 1.394 59.591 58.200 -0.004 0.000 0.999 130 S CB -0.154 63.047 63.200 0.002 0.000 0.844 130 S HN 0.192 nan 8.310 nan 0.000 0.459 131 V N 2.355 122.285 119.914 0.028 0.000 2.358 131 V HA -0.134 3.986 4.120 0.001 0.000 0.246 131 V C 2.207 178.424 176.094 0.205 0.000 1.047 131 V CA 1.211 63.599 62.300 0.146 0.000 1.035 131 V CB -0.636 31.291 31.823 0.173 0.000 0.658 131 V HN 0.427 nan 8.190 nan 0.000 0.452 132 I N 0.023 120.672 120.570 0.130 0.000 2.226 132 I HA -0.198 3.972 4.170 0.001 0.000 0.245 132 I C 2.681 178.865 176.117 0.110 0.000 1.100 132 I CA 1.660 63.035 61.300 0.126 0.000 1.374 132 I CB -1.093 36.938 38.000 0.052 0.000 1.057 132 I HN 0.324 nan 8.210 nan 0.000 0.413 133 R N 0.407 120.956 120.500 0.082 0.000 2.091 133 R HA -0.188 4.152 4.340 0.001 0.000 0.238 133 R C 2.231 178.604 176.300 0.121 0.000 1.136 133 R CA 1.263 57.412 56.100 0.082 0.000 0.959 133 R CB -0.269 30.068 30.300 0.061 0.000 0.856 133 R HN 0.519 nan 8.270 nan 0.000 0.437 134 Q N 0.208 120.096 119.800 0.146 0.000 2.224 134 Q HA -0.101 4.240 4.340 0.001 0.000 0.203 134 Q C 2.126 178.278 176.000 0.253 0.000 0.970 134 Q CA 1.000 56.915 55.803 0.185 0.000 0.865 134 Q CB -0.000 28.842 28.738 0.174 0.000 0.922 134 Q HN 0.412 nan 8.270 nan 0.000 0.445 135 I N 0.091 120.824 120.570 0.272 0.000 2.142 135 I HA -0.281 3.889 4.170 0.001 0.000 0.240 135 I C 2.173 178.442 176.117 0.253 0.000 1.078 135 I CA 1.269 62.766 61.300 0.328 0.000 1.343 135 I CB -0.342 37.782 38.000 0.207 0.000 1.046 135 I HN 0.178 nan 8.210 nan 0.000 0.405 136 T N 0.702 115.351 114.554 0.158 0.000 2.746 136 T HA -0.139 4.212 4.350 0.001 0.000 0.267 136 T C 2.033 176.819 174.700 0.143 0.000 1.039 136 T CA 1.417 63.592 62.100 0.125 0.000 1.142 136 T CB -0.317 68.604 68.868 0.087 0.000 0.866 136 T HN 0.469 nan 8.240 nan 0.000 0.444 137 A N 1.280 124.197 122.820 0.161 0.000 1.902 137 A HA -0.142 4.178 4.320 0.001 0.000 0.217 137 A C 2.548 180.288 177.584 0.259 0.000 1.181 137 A CA 2.122 54.265 52.037 0.177 0.000 0.623 137 A CB -1.309 17.814 19.000 0.205 0.000 0.818 137 A HN 0.465 nan 8.150 nan 0.000 0.443 138 T N -0.187 114.550 114.554 0.306 0.000 2.759 138 T HA -0.138 4.212 4.350 0.001 0.000 0.269 138 T C 1.825 176.677 174.700 0.253 0.000 1.042 138 T CA 1.555 63.850 62.100 0.325 0.000 1.140 138 T CB -0.461 68.573 68.868 0.276 0.000 0.864 138 T HN 0.173 nan 8.240 nan 0.000 0.455 139 V N 2.267 122.327 119.914 0.243 0.000 2.469 139 V HA -0.202 3.919 4.120 0.001 0.000 0.251 139 V C 2.954 179.057 176.094 0.016 0.000 1.064 139 V CA 2.147 64.540 62.300 0.155 0.000 1.066 139 V CB -1.358 30.559 31.823 0.158 0.000 0.667 139 V HN 0.760 nan 8.190 nan 0.000 0.461 140 T N -2.578 111.939 114.554 -0.062 0.000 3.007 140 T HA -0.113 4.237 4.350 0.001 0.000 0.270 140 T C 1.361 175.820 174.700 -0.403 0.000 1.107 140 T CA 1.257 63.201 62.100 -0.259 0.000 1.118 140 T CB -0.481 68.147 68.868 -0.400 0.000 0.889 140 T HN 0.453 nan 8.240 nan 0.000 0.506 141 F N 0.587 120.506 119.950 -0.051 0.000 2.721 141 F HA 0.492 5.020 4.527 0.000 0.000 0.301 141 F C 0.899 176.587 175.800 -0.187 0.000 1.096 141 F CA -0.757 57.190 58.000 -0.087 0.000 1.308 141 F CB 0.192 39.147 39.000 -0.074 0.000 1.086 141 F HN 0.059 nan 8.300 nan 0.000 0.587 142 L N 0.802 121.966 121.223 -0.099 0.000 2.421 142 L HA 0.328 4.668 4.340 0.001 0.000 0.263 142 L C -1.951 174.835 176.870 -0.141 0.000 1.122 142 L CA -2.129 52.528 54.840 -0.306 0.000 0.804 142 L CB -0.047 41.833 42.059 -0.300 0.000 1.150 142 L HN -0.248 nan 8.230 nan 0.000 0.457 143 P HA -0.030 nan 4.420 nan 0.000 0.266 143 P C -0.538 176.759 177.300 -0.004 0.000 1.193 143 P CA -0.333 62.766 63.100 -0.002 0.000 0.770 143 P CB 0.319 32.057 31.700 0.063 0.000 0.836 144 L N 3.291 124.515 121.223 0.001 0.000 2.499 144 L HA 0.039 4.380 4.340 0.001 0.000 0.273 144 L C 0.040 176.919 176.870 0.014 0.000 1.195 144 L CA -0.037 54.803 54.840 -0.001 0.000 0.882 144 L CB -0.126 41.931 42.059 -0.005 0.000 1.133 144 L HN 0.314 nan 8.230 nan 0.000 0.483 145 L N 5.397 126.629 121.223 0.015 0.000 2.255 145 L HA 0.262 4.603 4.340 0.001 0.000 0.289 145 L C 0.622 177.501 176.870 0.015 0.000 1.046 145 L CA 0.495 55.352 54.840 0.027 0.000 0.816 145 L CB 0.621 42.704 42.059 0.041 0.000 1.197 145 L HN 0.663 nan 8.230 nan 0.000 0.427 146 E N 4.467 124.678 120.200 0.018 0.000 2.734 146 E HA 0.191 4.541 4.350 0.001 0.000 0.211 146 E C -0.693 175.915 176.600 0.014 0.000 0.991 146 E CA -0.081 56.326 56.400 0.011 0.000 1.065 146 E CB 0.881 30.586 29.700 0.009 0.000 1.047 146 E HN 0.499 nan 8.360 nan 0.000 0.470 147 V N -2.119 117.808 119.914 0.021 0.000 2.769 147 V HA 0.548 4.668 4.120 0.001 0.000 0.312 147 V C 0.107 176.215 176.094 0.023 0.000 1.061 147 V CA -1.032 61.282 62.300 0.022 0.000 0.931 147 V CB 2.013 33.852 31.823 0.028 0.000 1.010 147 V HN -0.092 nan 8.190 nan 0.000 0.433 148 S N 1.985 117.694 115.700 0.016 0.000 2.528 148 S HA 0.503 4.974 4.470 0.001 0.000 0.277 148 S C -0.118 174.497 174.600 0.024 0.000 1.297 148 S CA -0.260 57.947 58.200 0.013 0.000 1.052 148 S CB 0.268 63.468 63.200 -0.001 0.000 0.917 148 S HN 0.956 nan 8.310 nan 0.000 0.492 149 C N 2.386 121.708 119.300 0.036 0.000 2.771 149 C HA 0.877 5.337 4.460 0.001 0.000 0.333 149 C C 0.660 175.690 174.990 0.066 0.000 1.267 149 C CA -0.873 58.181 59.018 0.060 0.000 1.721 149 C CB 1.633 29.430 27.740 0.096 0.000 2.222 149 C HN 0.953 nan 8.230 nan 0.000 0.485 150 S N 0.283 116.033 115.700 0.084 0.000 2.726 150 S HA 0.928 5.399 4.470 0.001 0.000 0.308 150 S C -0.912 173.812 174.600 0.207 0.000 1.115 150 S CA -0.522 57.736 58.200 0.096 0.000 0.965 150 S CB 1.505 64.704 63.200 -0.002 0.000 1.145 150 S HN 0.967 nan 8.310 nan 0.000 0.532 151 F N -0.908 119.072 119.950 0.050 0.000 2.593 151 F HA 0.839 5.366 4.527 0.000 0.000 0.320 151 F C -1.309 174.533 175.800 0.070 0.000 1.060 151 F CA -0.823 57.231 58.000 0.090 0.000 0.940 151 F CB 1.682 40.757 39.000 0.125 0.000 1.268 151 F HN 0.496 nan 8.300 nan 0.000 0.475 152 D N 2.720 123.135 120.400 0.025 0.000 2.879 152 D HA 0.342 4.983 4.640 0.001 0.000 0.236 152 D C -1.842 174.593 176.300 0.225 0.000 1.171 152 D CA -0.303 53.649 54.000 -0.081 0.000 0.868 152 D CB 3.072 43.859 40.800 -0.021 0.000 1.598 152 D HN 0.597 nan 8.370 nan 0.000 0.497 153 L N 3.446 124.810 121.223 0.235 0.000 2.294 153 L HA 0.425 4.765 4.340 0.001 0.000 0.283 153 L C -1.449 175.559 176.870 0.232 0.000 1.015 153 L CA -0.357 54.686 54.840 0.337 0.000 0.831 153 L CB 0.761 43.097 42.059 0.461 0.000 1.217 153 L HN 0.264 nan 8.230 nan 0.000 0.420 154 L N 6.337 127.698 121.223 0.230 0.000 2.307 154 L HA 0.551 4.891 4.340 0.001 0.000 0.284 154 L C -0.542 176.460 176.870 0.220 0.000 1.023 154 L CA -0.568 54.370 54.840 0.164 0.000 0.810 154 L CB 1.734 43.852 42.059 0.097 0.000 1.231 154 L HN 0.504 nan 8.230 nan 0.000 0.423 155 I N 3.076 123.757 120.570 0.185 0.000 2.354 155 I HA 0.257 4.427 4.170 0.001 0.000 0.286 155 I C -0.926 175.228 176.117 0.061 0.000 1.007 155 I CA -0.520 60.905 61.300 0.208 0.000 1.167 155 I CB 1.004 39.197 38.000 0.321 0.000 1.320 155 I HN 0.406 nan 8.210 nan 0.000 0.458 156 Y N 4.895 125.208 120.300 0.023 0.000 2.404 156 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 156 Y C 1.070 176.915 175.900 -0.091 0.000 0.995 156 Y CA -0.458 57.628 58.100 -0.024 0.000 1.201 156 Y CB 1.087 39.554 38.460 0.012 0.000 1.151 156 Y HN 0.532 nan 8.280 nan 0.000 0.517 157 T N -1.164 113.344 114.554 -0.077 0.000 2.883 157 T HA 0.408 4.758 4.350 0.001 0.000 0.284 157 T C -0.541 174.076 174.700 -0.139 0.000 1.041 157 T CA -1.257 60.718 62.100 -0.208 0.000 1.007 157 T CB 1.301 69.836 68.868 -0.555 0.000 1.220 157 T HN 0.251 nan 8.240 nan 0.000 0.552 158 D N 1.175 121.478 120.400 -0.161 0.000 2.455 158 D HA 0.114 4.755 4.640 0.001 0.000 0.241 158 D C 1.362 177.590 176.300 -0.120 0.000 1.138 158 D CA -0.140 53.798 54.000 -0.104 0.000 0.877 158 D CB 1.282 42.024 40.800 -0.096 0.000 1.187 158 D HN 0.802 nan 8.370 nan 0.000 0.451 159 K N 1.732 122.089 120.400 -0.072 0.000 2.360 159 K HA -0.157 4.163 4.320 0.001 0.000 0.201 159 K C 0.261 176.818 176.600 -0.071 0.000 1.046 159 K CA 1.248 57.495 56.287 -0.066 0.000 0.940 159 K CB 0.184 32.665 32.500 -0.033 0.000 0.748 159 K HN 0.290 nan 8.250 nan 0.000 0.465 160 D N 0.715 121.072 120.400 -0.071 0.000 2.323 160 D HA -0.034 4.606 4.640 0.001 0.000 0.209 160 D C 0.454 176.709 176.300 -0.075 0.000 0.973 160 D CA 0.087 54.052 54.000 -0.059 0.000 0.874 160 D CB 0.051 40.826 40.800 -0.042 0.000 0.930 160 D HN 0.139 nan 8.370 nan 0.000 0.521 161 L N 1.656 122.803 121.223 -0.127 0.000 2.506 161 L HA -0.042 4.298 4.340 0.001 0.000 0.281 161 L C 0.099 176.905 176.870 -0.107 0.000 1.228 161 L CA 0.288 55.032 54.840 -0.160 0.000 0.850 161 L CB 0.933 42.780 42.059 -0.353 0.000 1.110 161 L HN -0.223 nan 8.230 nan 0.000 0.496 162 V N 6.111 125.999 119.914 -0.043 0.000 2.555 162 V HA 0.244 4.365 4.120 0.001 0.000 0.286 162 V C -0.216 175.893 176.094 0.024 0.000 1.044 162 V CA -0.614 61.688 62.300 0.004 0.000 1.026 162 V CB 1.336 33.180 31.823 0.036 0.000 0.981 162 V HN 0.462 nan 8.190 nan 0.000 0.480 163 V N 9.562 129.494 119.914 0.030 0.000 2.389 163 V HA 0.313 4.433 4.120 0.001 0.000 0.264 163 V C -1.661 174.506 176.094 0.122 0.000 1.049 163 V CA -1.144 61.201 62.300 0.074 0.000 0.932 163 V CB 0.368 32.237 31.823 0.076 0.000 1.011 163 V HN 0.926 nan 8.190 nan 0.000 0.475 164 P HA 0.167 nan 4.420 nan 0.000 0.272 164 P C 0.066 177.513 177.300 0.245 0.000 1.240 164 P CA -0.531 62.656 63.100 0.144 0.000 0.791 164 P CB 0.618 32.350 31.700 0.053 0.000 0.978 165 E N 1.050 121.365 120.200 0.191 0.000 2.415 165 E HA -0.074 4.276 4.350 0.001 0.000 0.262 165 E C 0.168 176.906 176.600 0.229 0.000 1.038 165 E CA 0.218 56.719 56.400 0.169 0.000 0.921 165 E CB 0.107 29.869 29.700 0.104 0.000 0.950 165 E HN 0.359 nan 8.360 nan 0.000 0.438 166 K N 1.290 121.777 120.400 0.145 0.000 3.578 166 K HA -0.207 4.113 4.320 0.001 0.000 0.268 166 K C -0.688 175.916 176.600 0.007 0.000 0.986 166 K CA 1.393 57.711 56.287 0.051 0.000 1.133 166 K CB -1.137 31.359 32.500 -0.006 0.000 1.317 166 K HN 0.494 nan 8.250 nan 0.000 0.517 167 W N 2.597 123.926 121.300 0.049 0.000 2.375 167 W HA 0.338 4.999 4.660 0.001 0.000 0.336 167 W C 0.429 176.979 176.519 0.051 0.000 1.160 167 W CA -0.220 57.167 57.345 0.069 0.000 1.266 167 W CB 0.678 30.217 29.460 0.132 0.000 1.195 167 W HN 0.083 nan 8.180 nan 0.000 0.599 168 E N -0.186 120.172 120.200 0.264 0.000 2.383 168 E HA 0.381 4.731 4.350 0.001 0.000 0.275 168 E C -1.363 175.302 176.600 0.108 0.000 0.918 168 E CA -1.082 55.403 56.400 0.141 0.000 0.764 168 E CB 1.628 31.367 29.700 0.065 0.000 1.252 168 E HN 0.395 nan 8.360 nan 0.000 0.449 169 E N 1.215 121.446 120.200 0.052 0.000 2.290 169 E HA 0.186 4.537 4.350 0.001 0.000 0.277 169 E C -0.570 176.016 176.600 -0.022 0.000 1.035 169 E CA -0.121 56.280 56.400 0.001 0.000 0.873 169 E CB 1.271 30.962 29.700 -0.015 0.000 1.029 169 E HN 0.478 nan 8.360 nan 0.000 0.419 170 S N 2.321 117.986 115.700 -0.058 0.000 2.664 170 S HA 0.657 5.127 4.470 0.001 0.000 0.304 170 S C 0.305 174.834 174.600 -0.119 0.000 1.099 170 S CA -0.509 57.646 58.200 -0.076 0.000 1.003 170 S CB 1.581 64.739 63.200 -0.069 0.000 1.092 170 S HN 0.490 nan 8.310 nan 0.000 0.525 171 G N 1.126 109.858 108.800 -0.113 0.000 2.634 171 G HA2 0.463 4.423 3.960 0.001 0.000 0.255 171 G HA3 0.463 4.423 3.960 0.001 0.000 0.255 171 G C -1.679 173.088 174.900 -0.223 0.000 1.205 171 G CA -1.257 43.750 45.100 -0.155 0.000 0.884 171 G HN 0.657 nan 8.290 nan 0.000 0.549 172 P HA 0.024 nan 4.420 nan 0.000 0.251 172 P C -0.064 177.038 177.300 -0.330 0.000 1.223 172 P CA 0.104 62.960 63.100 -0.406 0.000 0.796 172 P CB 0.405 31.626 31.700 -0.797 0.000 1.068 173 Q N -0.803 118.817 119.800 -0.300 0.000 2.452 173 Q HA -0.165 4.175 4.340 0.001 0.000 0.318 173 Q C -0.688 175.312 176.000 -0.000 0.000 1.386 173 Q CA 0.548 56.294 55.803 -0.095 0.000 0.872 173 Q CB -2.593 26.146 28.738 0.001 0.000 1.151 173 Q HN 0.272 nan 8.270 nan 0.000 0.417 174 F N 0.478 120.471 119.950 0.072 0.000 2.607 174 F HA 0.160 4.687 4.527 0.000 0.000 0.374 174 F C 1.340 177.167 175.800 0.046 0.000 1.104 174 F CA -0.135 57.900 58.000 0.058 0.000 1.296 174 F CB 0.279 39.304 39.000 0.042 0.000 1.085 174 F HN 0.277 nan 8.300 nan 0.000 0.584 175 I N 2.118 122.842 120.570 0.258 0.000 2.707 175 I HA 0.562 4.732 4.170 0.001 0.000 0.309 175 I C -0.119 176.046 176.117 0.079 0.000 1.001 175 I CA -0.225 61.156 61.300 0.134 0.000 1.129 175 I CB 1.761 39.817 38.000 0.093 0.000 1.308 175 I HN 0.764 nan 8.210 nan 0.000 0.466 176 T N 1.263 115.838 114.554 0.035 0.000 2.865 176 T HA 0.361 4.711 4.350 0.001 0.000 0.294 176 T C -0.024 174.659 174.700 -0.029 0.000 1.119 176 T CA -0.655 61.440 62.100 -0.009 0.000 1.007 176 T CB 1.340 70.201 68.868 -0.012 0.000 1.225 176 T HN 0.724 nan 8.240 nan 0.000 0.515 177 N N 0.316 118.985 118.700 -0.050 0.000 2.725 177 N HA -0.184 4.556 4.740 0.001 0.000 0.251 177 N C -0.216 175.229 175.510 -0.109 0.000 1.031 177 N CA 0.991 54.001 53.050 -0.066 0.000 0.720 177 N CB -1.332 37.130 38.487 -0.042 0.000 0.930 177 N HN 1.105 nan 8.380 nan 0.000 0.543 178 S N -1.420 114.198 115.700 -0.136 0.000 2.638 178 S HA 0.773 5.243 4.470 0.001 0.000 0.298 178 S C -0.232 174.182 174.600 -0.310 0.000 1.111 178 S CA -0.789 57.272 58.200 -0.231 0.000 1.027 178 S CB 2.629 65.729 63.200 -0.166 0.000 1.064 178 S HN 0.156 nan 8.310 nan 0.000 0.525 179 E N 0.551 120.413 120.200 -0.562 0.000 2.320 179 E HA 0.518 4.869 4.350 0.001 0.000 0.264 179 E C -0.914 175.429 176.600 -0.429 0.000 0.923 179 E CA -0.651 55.444 56.400 -0.508 0.000 0.796 179 E CB 1.941 31.281 29.700 -0.600 0.000 1.262 179 E HN 0.804 nan 8.360 nan 0.000 0.428 180 E N 0.109 120.209 120.200 -0.168 0.000 2.256 180 E HA 0.541 4.891 4.350 0.001 0.000 0.267 180 E C -1.122 175.507 176.600 0.047 0.000 0.892 180 E CA -0.884 55.488 56.400 -0.046 0.000 0.775 180 E CB 2.526 32.184 29.700 -0.070 0.000 1.207 180 E HN 0.009 nan 8.360 nan 0.000 0.420 181 V N 2.547 122.479 119.914 0.030 0.000 2.409 181 V HA 0.331 4.451 4.120 0.001 0.000 0.290 181 V C -0.467 175.600 176.094 -0.046 0.000 1.017 181 V CA -0.791 61.505 62.300 -0.007 0.000 0.841 181 V CB 1.334 33.136 31.823 -0.036 0.000 1.003 181 V HN 0.512 nan 8.190 nan 0.000 0.426 182 R N 4.628 125.107 120.500 -0.035 0.000 2.308 182 R HA 0.649 4.990 4.340 0.001 0.000 0.305 182 R C -1.072 175.228 176.300 0.000 0.000 1.053 182 R CA -0.050 56.035 56.100 -0.024 0.000 0.957 182 R CB 0.740 31.026 30.300 -0.023 0.000 1.022 182 R HN 0.535 nan 8.270 nan 0.000 0.461 183 L N 2.423 123.666 121.223 0.033 0.000 2.376 183 L HA 0.548 4.888 4.340 0.001 0.000 0.267 183 L C 0.749 177.666 176.870 0.078 0.000 1.035 183 L CA -0.729 54.159 54.840 0.081 0.000 0.800 183 L CB 0.610 42.765 42.059 0.161 0.000 1.290 183 L HN 0.594 nan 8.230 nan 0.000 0.462 184 R N 0.100 120.655 120.500 0.092 0.000 2.643 184 R HA 0.255 4.596 4.340 0.001 0.000 0.270 184 R C -0.368 175.991 176.300 0.098 0.000 1.061 184 R CA -0.012 56.135 56.100 0.077 0.000 1.107 184 R CB 0.628 30.973 30.300 0.074 0.000 0.999 184 R HN 0.860 nan 8.270 nan 0.000 0.460 185 S N 2.992 118.729 115.700 0.062 0.000 2.713 185 S HA 0.635 5.105 4.470 0.001 0.000 0.283 185 S C -0.451 174.193 174.600 0.073 0.000 1.161 185 S CA -0.845 57.374 58.200 0.031 0.000 0.999 185 S CB 1.216 64.403 63.200 -0.022 0.000 1.039 185 S HN 0.524 nan 8.310 nan 0.000 0.548 186 F N -1.579 118.300 119.950 -0.118 0.000 2.626 186 F HA 0.860 5.387 4.527 0.000 0.000 0.311 186 F C -0.660 175.071 175.800 -0.115 0.000 1.088 186 F CA -0.655 57.255 58.000 -0.149 0.000 0.949 186 F CB 1.617 40.461 39.000 -0.260 0.000 1.322 186 F HN 0.735 nan 8.300 nan 0.000 0.461 187 T N -0.123 114.468 114.554 0.061 0.000 2.894 187 T HA 0.437 4.787 4.350 0.001 0.000 0.309 187 T C 0.157 174.928 174.700 0.119 0.000 1.208 187 T CA 0.114 62.196 62.100 -0.030 0.000 1.016 187 T CB 1.585 70.430 68.868 -0.039 0.000 1.192 187 T HN 1.057 nan 8.240 nan 0.000 0.491 188 T N -0.775 113.839 114.554 0.100 0.000 3.069 188 T HA 0.209 4.560 4.350 0.001 0.000 0.252 188 T C 1.349 176.087 174.700 0.064 0.000 1.053 188 T CA 1.119 63.293 62.100 0.123 0.000 0.964 188 T CB -0.436 68.535 68.868 0.173 0.000 1.005 188 T HN 1.511 nan 8.240 nan 0.000 0.532 189 T N -0.393 114.178 114.554 0.028 0.000 7.113 189 T HA -0.236 4.114 4.350 0.001 0.000 0.290 189 T C 0.975 175.654 174.700 -0.035 0.000 2.138 189 T CA 0.949 63.047 62.100 -0.003 0.000 3.555 189 T CB -2.424 66.446 68.868 0.004 0.000 1.347 189 T HN 0.523 nan 8.240 nan 0.000 0.958 190 I N 0.203 120.747 120.570 -0.043 0.000 2.810 190 I HA 0.290 4.460 4.170 0.001 0.000 0.262 190 I C 1.123 177.044 176.117 -0.326 0.000 1.131 190 I CA 0.264 61.464 61.300 -0.165 0.000 1.453 190 I CB 0.084 38.000 38.000 -0.139 0.000 1.161 190 I HN 0.393 nan 8.210 nan 0.000 0.444 191 H N 0.194 119.255 119.070 -0.015 0.000 2.747 191 H HA 0.464 5.020 4.556 0.001 0.000 0.371 191 H C -0.732 174.518 175.328 -0.130 0.000 1.161 191 H CA -0.712 55.308 56.048 -0.046 0.000 1.167 191 H CB 2.088 31.839 29.762 -0.018 0.000 1.732 191 H HN -0.168 nan 8.280 nan 0.000 0.544 192 K N 2.066 122.447 120.400 -0.032 0.000 2.426 192 K HA 0.521 4.842 4.320 0.001 0.000 0.254 192 K C -1.678 174.776 176.600 -0.244 0.000 0.936 192 K CA -0.671 55.508 56.287 -0.180 0.000 0.801 192 K CB 1.424 33.862 32.500 -0.103 0.000 1.139 192 K HN 0.351 nan 8.250 nan 0.000 0.424 193 V N 4.644 124.229 119.914 -0.549 0.000 2.357 193 V HA 0.310 4.431 4.120 0.001 0.000 0.284 193 V C -0.441 175.526 176.094 -0.211 0.000 1.018 193 V CA -1.017 61.031 62.300 -0.421 0.000 0.841 193 V CB 1.358 32.662 31.823 -0.864 0.000 0.991 193 V HN 0.780 nan 8.190 nan 0.000 0.437 194 N N 2.682 121.390 118.700 0.012 0.000 2.473 194 N HA 0.538 5.278 4.740 0.001 0.000 0.291 194 N C -0.635 174.973 175.510 0.163 0.000 1.083 194 N CA -0.299 52.784 53.050 0.055 0.000 0.951 194 N CB 2.058 40.565 38.487 0.032 0.000 1.164 194 N HN 0.586 nan 8.380 nan 0.000 0.480 195 S N 1.686 117.466 115.700 0.132 0.000 2.521 195 S HA 0.628 5.099 4.470 0.001 0.000 0.295 195 S C -0.547 174.030 174.600 -0.037 0.000 1.098 195 S CA -0.717 57.525 58.200 0.070 0.000 0.999 195 S CB 1.825 65.226 63.200 0.335 0.000 1.034 195 S HN 0.521 nan 8.310 nan 0.000 0.483 196 M N 3.175 122.665 119.600 -0.183 0.000 2.471 196 M HA 0.523 5.004 4.480 0.001 0.000 0.284 196 M C -2.337 173.812 176.300 -0.252 0.000 1.203 196 M CA -0.582 54.628 55.300 -0.150 0.000 0.915 196 M CB 1.920 34.458 32.600 -0.103 0.000 1.734 196 M HN 0.566 nan 8.290 nan 0.000 0.485 197 V N 3.388 123.116 119.914 -0.310 0.000 2.487 197 V HA 0.899 5.019 4.120 0.001 0.000 0.298 197 V C -0.803 175.146 176.094 -0.241 0.000 1.028 197 V CA -0.222 61.764 62.300 -0.524 0.000 0.860 197 V CB 1.580 32.636 31.823 -1.277 0.000 0.991 197 V HN 0.990 nan 8.190 nan 0.000 0.427 198 A N 7.152 129.861 122.820 -0.185 0.000 2.260 198 A HA 0.807 5.128 4.320 0.001 0.000 0.314 198 A C -0.957 176.603 177.584 -0.041 0.000 1.257 198 A CA -0.416 51.562 52.037 -0.099 0.000 0.871 198 A CB 0.360 19.314 19.000 -0.078 0.000 1.166 198 A HN 1.410 nan 8.150 nan 0.000 0.522 199 Y N 0.493 120.715 120.300 -0.130 0.000 2.425 199 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 199 Y C -0.226 175.650 175.900 -0.040 0.000 0.969 199 Y CA -1.250 56.796 58.100 -0.089 0.000 1.052 199 Y CB 1.384 39.782 38.460 -0.102 0.000 1.215 199 Y HN 0.589 nan 8.280 nan 0.000 0.451 200 K N 4.113 124.530 120.400 0.028 0.000 2.322 200 K HA 0.303 4.624 4.320 0.001 0.000 0.283 200 K C -0.672 175.944 176.600 0.027 0.000 1.042 200 K CA -0.584 55.690 56.287 -0.022 0.000 0.958 200 K CB 0.492 33.010 32.500 0.030 0.000 0.984 200 K HN 0.720 nan 8.250 nan 0.000 0.473 201 I N 6.980 127.524 120.570 -0.044 0.000 2.471 201 I HA 0.139 4.310 4.170 0.001 0.000 0.286 201 I C -1.792 174.347 176.117 0.038 0.000 1.079 201 I CA -2.542 58.769 61.300 0.018 0.000 1.398 201 I CB 0.171 38.155 38.000 -0.028 0.000 1.403 201 I HN 0.575 nan 8.210 nan 0.000 0.530 202 P HA 0.245 nan 4.420 nan 0.000 0.274 202 P C -0.302 177.017 177.300 0.033 0.000 1.260 202 P CA -0.389 62.740 63.100 0.049 0.000 0.793 202 P CB 0.716 32.450 31.700 0.057 0.000 1.048 203 V N 1.013 120.944 119.914 0.027 0.000 2.713 203 V HA 0.230 4.350 4.120 0.001 0.000 0.307 203 V C 0.546 176.652 176.094 0.020 0.000 1.052 203 V CA -0.570 61.741 62.300 0.020 0.000 0.967 203 V CB 1.154 32.987 31.823 0.017 0.000 1.019 203 V HN 0.427 nan 8.190 nan 0.000 0.459 204 N N 3.513 122.223 118.700 0.016 0.000 3.034 204 N HA 0.199 4.940 4.740 0.001 0.000 0.265 204 N C -0.679 174.839 175.510 0.012 0.000 1.166 204 N CA -0.223 52.835 53.050 0.015 0.000 1.081 204 N CB 0.043 38.538 38.487 0.013 0.000 1.378 204 N HN 0.844 nan 8.380 nan 0.000 0.520 205 D N 0.000 120.408 120.400 0.013 0.000 6.856 205 D HA 0.000 4.640 4.640 0.001 0.000 0.175 205 D CA 0.000 54.007 54.000 0.012 0.000 0.868 205 D CB 0.000 40.807 40.800 0.012 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683