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_I DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AXXXXAPREK 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 -0.000 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 0.002 0.000 0.502 1 M N 1.853 121.454 119.600 0.002 0.000 2.204 1 M HA 0.790 5.270 4.480 -0.000 0.000 0.293 1 M C -1.041 175.260 176.300 0.002 0.000 0.994 1 M CA -0.748 54.553 55.300 0.002 0.000 0.925 1 M CB 1.985 34.586 32.600 0.002 0.000 1.577 1 M HN 0.170 nan 8.290 nan 0.000 0.439 2 A N 6.369 129.190 122.820 0.002 0.000 2.354 2 A HA 0.692 5.012 4.320 -0.000 0.000 0.281 2 A C -1.114 176.472 177.584 0.003 0.000 1.174 2 A CA -0.436 51.602 52.037 0.003 0.000 0.828 2 A CB 0.138 19.140 19.000 0.003 0.000 1.099 2 A HN 0.922 nan 8.150 nan 0.000 0.516 3 L N 1.755 122.980 121.223 0.003 0.000 2.333 3 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 3 L C -0.020 176.852 176.870 0.003 0.000 1.010 3 L CA -0.534 54.308 54.840 0.003 0.000 0.818 3 L CB 2.037 44.098 42.059 0.003 0.000 1.306 3 L HN 0.861 nan 8.230 nan 0.000 0.430 4 Q N 1.853 121.655 119.800 0.004 0.000 2.315 4 Q HA 0.408 4.747 4.340 -0.000 0.000 0.273 4 Q C -1.665 174.338 176.000 0.004 0.000 1.053 4 Q CA -0.903 54.903 55.803 0.004 0.000 0.817 4 Q CB 2.781 31.522 28.738 0.005 0.000 1.326 4 Q HN 0.519 nan 8.270 nan 0.000 0.423 5 L N 3.046 124.271 121.223 0.004 0.000 2.361 5 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 5 L C -0.723 176.150 176.870 0.005 0.000 1.113 5 L CA 0.606 55.449 54.840 0.004 0.000 0.849 5 L CB 1.056 43.118 42.059 0.004 0.000 1.155 5 L HN 0.632 nan 8.230 nan 0.000 0.452 6 S N 5.732 121.436 115.700 0.006 0.000 2.626 6 S HA 0.095 4.565 4.470 -0.000 0.000 0.303 6 S C 0.278 174.883 174.600 0.008 0.000 1.256 6 S CA 0.024 58.228 58.200 0.007 0.000 1.069 6 S CB -0.149 63.056 63.200 0.008 0.000 0.807 6 S HN 0.610 nan 8.310 nan 0.000 0.500 7 R N 2.380 122.885 120.500 0.009 0.000 2.545 7 R HA 0.126 4.466 4.340 -0.000 0.000 0.289 7 R C -0.611 175.696 176.300 0.012 0.000 1.327 7 R CA -0.289 55.817 56.100 0.009 0.000 1.040 7 R CB 0.622 30.927 30.300 0.008 0.000 1.176 7 R HN 0.751 nan 8.270 nan 0.000 0.518 8 E N 3.600 123.808 120.200 0.013 0.000 2.406 8 E HA -0.093 4.256 4.350 -0.000 0.000 0.247 8 E C -0.689 175.922 176.600 0.019 0.000 1.160 8 E CA 0.684 57.095 56.400 0.017 0.000 0.950 8 E CB 0.534 30.246 29.700 0.019 0.000 0.993 8 E HN 0.532 nan 8.360 nan 0.000 0.472 9 Q N 2.043 121.854 119.800 0.019 0.000 2.293 9 Q HA 0.613 4.953 4.340 -0.000 0.000 0.216 9 Q C 0.323 176.338 176.000 0.026 0.000 1.003 9 Q CA -0.364 55.451 55.803 0.020 0.000 0.995 9 Q CB 1.536 30.285 28.738 0.017 0.000 1.172 9 Q HN 0.777 nan 8.270 nan 0.000 0.518 10 G N 0.064 108.881 108.800 0.028 0.000 2.877 10 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.279 10 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.279 10 G C -0.868 174.058 174.900 0.043 0.000 1.431 10 G CA -0.763 44.357 45.100 0.033 0.000 0.883 10 G HN 0.357 nan 8.290 nan 0.000 0.547 11 I N 1.625 122.225 120.570 0.050 0.000 2.359 11 I HA 0.532 4.701 4.170 -0.000 0.000 0.294 11 I C 1.255 177.413 176.117 0.069 0.000 0.987 11 I CA 0.004 61.344 61.300 0.066 0.000 1.225 11 I CB 0.503 38.548 38.000 0.075 0.000 1.366 11 I HN 0.985 nan 8.210 nan 0.000 0.466 12 T N 1.523 116.128 114.554 0.085 0.000 2.937 12 T HA 0.669 5.018 4.350 -0.000 0.000 0.283 12 T C 1.147 175.931 174.700 0.140 0.000 1.012 12 T CA -0.174 61.984 62.100 0.098 0.000 0.997 12 T CB 1.868 70.792 68.868 0.094 0.000 1.136 12 T HN 0.543 nan 8.240 nan 0.000 0.551 13 A N 0.700 123.626 122.820 0.176 0.000 1.877 13 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 13 A C 2.510 180.321 177.584 0.377 0.000 1.186 13 A CA 0.913 53.102 52.037 0.254 0.000 0.620 13 A CB -0.719 18.422 19.000 0.236 0.000 0.822 13 A HN 0.747 nan 8.150 nan 0.000 0.443 14 R N -0.735 119.955 120.500 0.317 0.000 2.081 14 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 14 R C 2.414 178.792 176.300 0.129 0.000 1.131 14 R CA 1.360 57.544 56.100 0.141 0.000 0.960 14 R CB -1.264 29.012 30.300 -0.039 0.000 0.856 14 R HN 0.547 nan 8.270 nan 0.000 0.436 15 G N 0.008 108.883 108.800 0.126 0.000 2.421 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G C 1.567 176.558 174.900 0.152 0.000 1.171 15 G CA 1.056 46.223 45.100 0.113 0.000 0.775 15 G HN 0.372 nan 8.290 nan 0.000 0.543 16 S N 0.713 116.535 115.700 0.203 0.000 2.356 16 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 16 S C 2.762 177.509 174.600 0.245 0.000 1.032 16 S CA 1.683 60.045 58.200 0.269 0.000 1.005 16 S CB -0.523 62.904 63.200 0.378 0.000 0.867 16 S HN 0.574 nan 8.310 nan 0.000 0.449 17 A N 1.039 124.005 122.820 0.243 0.000 1.908 17 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 17 A C 2.004 179.663 177.584 0.124 0.000 1.181 17 A CA 2.141 54.264 52.037 0.144 0.000 0.627 17 A CB -1.011 18.122 19.000 0.221 0.000 0.818 17 A HN 0.778 nan 8.150 nan 0.000 0.445 18 E N -0.022 120.252 120.200 0.123 0.000 2.051 18 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 18 E C 1.775 178.461 176.600 0.143 0.000 0.991 18 E CA 1.495 57.959 56.400 0.106 0.000 0.799 18 E CB -0.362 29.385 29.700 0.077 0.000 0.748 18 E HN 0.615 nan 8.360 nan 0.000 0.449 19 I N 0.239 120.905 120.570 0.160 0.000 2.163 19 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 19 I C 2.312 178.574 176.117 0.242 0.000 1.085 19 I CA 0.956 62.370 61.300 0.190 0.000 1.347 19 I CB -0.183 37.925 38.000 0.180 0.000 1.044 19 I HN 0.110 nan 8.210 nan 0.000 0.408 20 V N 0.783 120.842 119.914 0.241 0.000 2.358 20 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 20 V C 2.653 178.962 176.094 0.357 0.000 1.047 20 V CA 1.898 64.369 62.300 0.285 0.000 1.035 20 V CB -0.958 30.955 31.823 0.150 0.000 0.658 20 V HN 0.492 nan 8.190 nan 0.000 0.452 21 A N -0.334 122.668 122.820 0.303 0.000 1.933 21 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 21 A C 2.281 180.023 177.584 0.262 0.000 1.175 21 A CA 1.951 54.178 52.037 0.315 0.000 0.628 21 A CB -0.474 18.631 19.000 0.174 0.000 0.814 21 A HN 0.638 nan 8.150 nan 0.000 0.444 22 E N -0.988 119.352 120.200 0.234 0.000 2.077 22 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 22 E C 1.790 178.602 176.600 0.354 0.000 0.989 22 E CA 1.406 57.956 56.400 0.250 0.000 0.800 22 E CB -0.318 29.550 29.700 0.279 0.000 0.746 22 E HN 0.636 nan 8.360 nan 0.000 0.452 23 F N 0.341 120.400 119.950 0.181 0.000 2.126 23 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 23 F C 1.703 177.480 175.800 -0.037 0.000 1.096 23 F CA 1.641 59.658 58.000 0.030 0.000 1.255 23 F CB -0.429 38.415 39.000 -0.261 0.000 0.997 23 F HN 0.015 nan 8.300 nan 0.000 0.479 24 F N -0.123 119.751 119.950 -0.126 0.000 2.171 24 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 24 F C 2.953 178.572 175.800 -0.302 0.000 1.090 24 F CA 1.342 59.128 58.000 -0.358 0.000 1.293 24 F CB -0.969 37.974 39.000 -0.095 0.000 1.013 24 F HN 0.087 nan 8.300 nan 0.000 0.486 25 S N 0.057 115.746 115.700 -0.019 0.000 2.353 25 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 25 S C 1.966 176.397 174.600 -0.281 0.000 1.035 25 S CA 1.619 59.714 58.200 -0.176 0.000 1.025 25 S CB -0.523 62.515 63.200 -0.271 0.000 0.902 25 S HN 0.245 nan 8.310 nan 0.000 0.440 26 F N 1.593 121.470 119.950 -0.123 0.000 2.146 26 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 26 F C 2.675 178.343 175.800 -0.220 0.000 1.096 26 F CA 0.968 58.896 58.000 -0.119 0.000 1.275 26 F CB -1.182 37.821 39.000 0.004 0.000 1.008 26 F HN 0.346 nan 8.300 nan 0.000 0.480 27 G N 0.266 108.897 108.800 -0.281 0.000 2.418 27 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 27 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 27 G C 1.775 176.533 174.900 -0.237 0.000 1.158 27 G CA 1.094 45.954 45.100 -0.400 0.000 0.771 27 G HN 0.345 nan 8.290 nan 0.000 0.545 28 I N 0.654 121.104 120.570 -0.201 0.000 2.202 28 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 28 I C 2.647 178.676 176.117 -0.147 0.000 1.091 28 I CA 0.768 61.986 61.300 -0.137 0.000 1.368 28 I CB -0.277 37.675 38.000 -0.079 0.000 1.058 28 I HN 0.098 nan 8.210 nan 0.000 0.410 29 N N 0.317 118.950 118.700 -0.112 0.000 2.061 29 N HA -0.221 4.518 4.740 -0.000 0.000 0.193 29 N C 2.059 177.546 175.510 -0.039 0.000 1.030 29 N CA 1.924 54.963 53.050 -0.019 0.000 0.856 29 N CB -0.231 38.256 38.487 0.001 0.000 1.023 29 N HN 0.258 nan 8.380 nan 0.000 0.424 30 S N 0.845 116.496 115.700 -0.081 0.000 2.370 30 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 30 S C 2.120 176.629 174.600 -0.152 0.000 1.033 30 S CA 0.720 58.860 58.200 -0.099 0.000 1.011 30 S CB -0.170 62.988 63.200 -0.070 0.000 0.852 30 S HN 0.227 nan 8.310 nan 0.000 0.457 31 I N 1.386 121.801 120.570 -0.259 0.000 2.179 31 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 31 I C 2.254 178.225 176.117 -0.243 0.000 1.088 31 I CA 1.142 62.187 61.300 -0.426 0.000 1.357 31 I CB -0.411 37.195 38.000 -0.655 0.000 1.051 31 I HN 0.312 nan 8.210 nan 0.000 0.409 32 L N -0.454 120.675 121.223 -0.155 0.000 2.042 32 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 32 L C 2.715 179.603 176.870 0.029 0.000 1.076 32 L CA 1.771 56.599 54.840 -0.019 0.000 0.749 32 L CB -0.926 41.150 42.059 0.028 0.000 0.893 32 L HN 0.307 nan 8.230 nan 0.000 0.432 33 Y N 0.653 120.762 120.300 -0.317 0.000 2.133 33 Y HA -0.242 4.307 4.550 -0.000 0.000 0.287 33 Y C 2.861 178.589 175.900 -0.286 0.000 1.134 33 Y CA 1.447 59.165 58.100 -0.637 0.000 1.133 33 Y CB -0.072 37.688 38.460 -1.168 0.000 0.987 33 Y HN 0.098 nan 8.280 nan 0.000 0.502 34 Q N 0.234 119.845 119.800 -0.315 0.000 2.170 34 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 34 Q C 1.532 177.415 176.000 -0.196 0.000 0.976 34 Q CA 1.154 56.792 55.803 -0.275 0.000 0.858 34 Q CB -0.141 28.540 28.738 -0.096 0.000 0.907 34 Q HN 0.429 nan 8.270 nan 0.000 0.433 35 R N -0.578 119.846 120.500 -0.128 0.000 2.388 35 R HA 0.182 4.522 4.340 -0.000 0.000 0.247 35 R C 0.853 177.135 176.300 -0.031 0.000 0.931 35 R CA 0.300 56.385 56.100 -0.025 0.000 1.082 35 R CB -0.427 29.912 30.300 0.064 0.000 1.135 35 R HN 0.307 nan 8.270 nan 0.000 0.525 36 G N 1.863 110.602 108.800 -0.102 0.000 2.283 36 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.280 36 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.280 36 G C 0.835 175.757 174.900 0.038 0.000 1.029 36 G CA 0.337 45.404 45.100 -0.055 0.000 0.840 36 G HN 0.253 nan 8.290 nan 0.000 0.505 37 I N -1.634 118.995 120.570 0.099 0.000 2.394 37 I HA 0.066 4.236 4.170 -0.000 0.000 0.251 37 I C 1.034 177.187 176.117 0.060 0.000 1.136 37 I CA 0.877 62.254 61.300 0.127 0.000 1.425 37 I CB -0.873 37.261 38.000 0.223 0.000 1.079 37 I HN 0.307 nan 8.210 nan 0.000 0.425 38 Y N -0.061 120.334 120.300 0.158 0.000 2.512 38 Y HA 0.446 4.996 4.550 -0.000 0.000 0.348 38 Y C -2.177 173.871 175.900 0.246 0.000 0.990 38 Y CA -2.708 55.492 58.100 0.167 0.000 1.033 38 Y CB 1.293 39.820 38.460 0.111 0.000 1.259 38 Y HN -0.165 nan 8.280 nan 0.000 0.461 39 P HA 0.016 nan 4.420 nan 0.000 0.269 39 P C 0.555 178.093 177.300 0.398 0.000 1.209 39 P CA 0.225 63.466 63.100 0.234 0.000 0.776 39 P CB 0.848 32.632 31.700 0.139 0.000 0.876 40 S N 1.202 117.106 115.700 0.339 0.000 2.402 40 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 40 S C 1.360 176.210 174.600 0.417 0.000 1.030 40 S CA 1.456 59.949 58.200 0.488 0.000 1.003 40 S CB -0.957 62.454 63.200 0.352 0.000 0.813 40 S HN 0.412 nan 8.310 nan 0.000 0.477 41 E N 1.609 121.957 120.200 0.246 0.000 2.265 41 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 41 E C 2.068 178.734 176.600 0.111 0.000 0.996 41 E CA 1.434 57.924 56.400 0.151 0.000 0.832 41 E CB -0.650 29.107 29.700 0.095 0.000 0.756 41 E HN 0.921 nan 8.360 nan 0.000 0.491 42 T N -1.955 112.661 114.554 0.104 0.000 3.219 42 T HA 0.154 4.504 4.350 -0.000 0.000 0.249 42 T C 0.067 174.568 174.700 -0.331 0.000 1.099 42 T CA -0.177 61.860 62.100 -0.104 0.000 0.988 42 T CB -0.343 68.442 68.868 -0.139 0.000 0.999 42 T HN -0.133 nan 8.240 nan 0.000 0.550 43 F N 0.613 120.577 119.950 0.023 0.000 2.546 43 F HA 0.664 5.191 4.527 -0.000 0.000 0.320 43 F C 0.428 176.195 175.800 -0.054 0.000 1.076 43 F CA -0.971 57.009 58.000 -0.033 0.000 0.928 43 F CB 2.397 41.368 39.000 -0.049 0.000 1.189 43 F HN -0.103 nan 8.300 nan 0.000 0.465 44 T N 1.594 116.218 114.554 0.116 0.000 2.907 44 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 44 T C -0.675 174.037 174.700 0.020 0.000 1.043 44 T CA -0.765 61.359 62.100 0.041 0.000 1.003 44 T CB 0.959 69.832 68.868 0.008 0.000 1.084 44 T HN 0.550 nan 8.240 nan 0.000 0.483 45 R N 1.886 122.382 120.500 -0.007 0.000 2.308 45 R HA 0.701 5.041 4.340 -0.000 0.000 0.305 45 R C -0.889 175.407 176.300 -0.007 0.000 1.053 45 R CA -0.579 55.507 56.100 -0.024 0.000 0.957 45 R CB 1.464 31.741 30.300 -0.038 0.000 1.022 45 R HN 0.335 nan 8.270 nan 0.000 0.461 46 V N 2.282 122.197 119.914 0.001 0.000 3.078 46 V HA 0.235 4.355 4.120 -0.000 0.000 0.311 46 V C -1.222 174.851 176.094 -0.034 0.000 1.138 46 V CA -0.868 61.438 62.300 0.010 0.000 1.007 46 V CB 2.615 34.485 31.823 0.078 0.000 1.045 46 V HN 0.631 nan 8.190 nan 0.000 0.432 47 Q N 3.264 123.026 119.800 -0.064 0.000 2.278 47 Q HA 0.629 4.969 4.340 -0.000 0.000 0.257 47 Q C -0.931 174.925 176.000 -0.239 0.000 0.928 47 Q CA -0.443 55.287 55.803 -0.122 0.000 0.932 47 Q CB 1.639 30.321 28.738 -0.094 0.000 1.221 47 Q HN 0.552 nan 8.270 nan 0.000 0.434 48 K N 1.467 121.654 120.400 -0.354 0.000 2.569 48 K HA 0.269 4.589 4.320 -0.000 0.000 0.259 48 K C -1.475 174.819 176.600 -0.509 0.000 0.932 48 K CA -0.419 55.456 56.287 -0.687 0.000 0.833 48 K CB 0.623 32.310 32.500 -1.354 0.000 1.340 48 K HN 0.436 nan 8.250 nan 0.000 0.429 49 Y N 1.528 121.679 120.300 -0.249 0.000 4.079 49 Y HA -0.241 4.309 4.550 -0.000 0.000 0.223 49 Y C 1.052 176.873 175.900 -0.133 0.000 1.155 49 Y CA 1.505 59.494 58.100 -0.184 0.000 1.805 49 Y CB -2.070 36.266 38.460 -0.207 0.000 1.571 49 Y HN 1.091 nan 8.280 nan 0.000 0.654 50 G N -1.080 107.698 108.800 -0.038 0.000 2.143 50 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 50 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 50 G C -0.102 174.781 174.900 -0.029 0.000 0.991 50 G CA 0.295 45.377 45.100 -0.030 0.000 0.689 50 G HN 0.550 nan 8.290 nan 0.000 0.522 51 L N -0.858 120.338 121.223 -0.044 0.000 2.309 51 L HA 0.772 5.112 4.340 -0.000 0.000 0.261 51 L C 0.397 177.226 176.870 -0.068 0.000 1.021 51 L CA -0.793 54.023 54.840 -0.040 0.000 0.823 51 L CB 2.275 44.326 42.059 -0.013 0.000 1.366 51 L HN 0.108 nan 8.230 nan 0.000 0.423 52 T N 2.531 117.052 114.554 -0.054 0.000 2.781 52 T HA 0.609 4.958 4.350 -0.000 0.000 0.305 52 T C -0.618 174.043 174.700 -0.065 0.000 1.001 52 T CA -0.341 61.723 62.100 -0.060 0.000 0.950 52 T CB -0.321 68.517 68.868 -0.050 0.000 0.955 52 T HN 0.308 nan 8.240 nan 0.000 0.471 53 L N 4.679 125.865 121.223 -0.061 0.000 2.322 53 L HA 0.634 4.973 4.340 -0.000 0.000 0.269 53 L C -0.376 176.469 176.870 -0.041 0.000 1.012 53 L CA -1.317 53.499 54.840 -0.041 0.000 0.815 53 L CB 1.812 43.881 42.059 0.017 0.000 1.295 53 L HN 0.434 nan 8.230 nan 0.000 0.438 54 L N 2.650 123.802 121.223 -0.119 0.000 2.282 54 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 54 L C -0.345 176.561 176.870 0.059 0.000 1.033 54 L CA -0.632 54.117 54.840 -0.152 0.000 0.807 54 L CB 1.718 43.411 42.059 -0.609 0.000 1.209 54 L HN 0.373 nan 8.230 nan 0.000 0.423 55 V N -0.471 119.552 119.914 0.182 0.000 2.823 55 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 55 V C 0.006 176.173 176.094 0.122 0.000 1.072 55 V CA -0.685 61.712 62.300 0.163 0.000 0.937 55 V CB 1.656 33.484 31.823 0.008 0.000 1.013 55 V HN 0.668 nan 8.190 nan 0.000 0.430 56 T N 1.838 116.319 114.554 -0.121 0.000 2.926 56 T HA 0.331 4.681 4.350 -0.000 0.000 0.307 56 T C 1.129 175.646 174.700 -0.305 0.000 1.059 56 T CA 0.781 62.579 62.100 -0.504 0.000 1.122 56 T CB 0.762 69.245 68.868 -0.642 0.000 0.972 56 T HN 1.376 nan 8.240 nan 0.000 0.545 57 T N 0.377 114.740 114.554 -0.318 0.000 3.040 57 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 57 T C 0.258 174.854 174.700 -0.172 0.000 1.005 57 T CA -0.352 61.638 62.100 -0.184 0.000 0.906 57 T CB -0.066 68.730 68.868 -0.121 0.000 1.082 57 T HN 0.607 nan 8.240 nan 0.000 0.531 58 D N 1.329 121.584 120.400 -0.242 0.000 2.358 58 D HA 0.249 4.889 4.640 -0.000 0.000 0.258 58 D C 1.370 177.593 176.300 -0.130 0.000 1.223 58 D CA -0.288 53.610 54.000 -0.170 0.000 0.886 58 D CB 0.412 41.086 40.800 -0.210 0.000 1.120 58 D HN 0.119 nan 8.370 nan 0.000 0.482 59 L N 3.070 124.248 121.223 -0.076 0.000 1.997 59 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 59 L C 2.195 179.042 176.870 -0.037 0.000 1.074 59 L CA 1.452 56.260 54.840 -0.054 0.000 0.763 59 L CB -0.445 41.593 42.059 -0.035 0.000 0.890 59 L HN 0.613 nan 8.230 nan 0.000 0.434 60 E N -0.273 119.916 120.200 -0.017 0.000 2.077 60 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 60 E C 2.125 178.741 176.600 0.026 0.000 0.989 60 E CA 1.147 57.553 56.400 0.010 0.000 0.800 60 E CB -0.142 29.571 29.700 0.022 0.000 0.746 60 E HN 0.251 nan 8.360 nan 0.000 0.452 61 L N 1.021 122.228 121.223 -0.026 0.000 2.093 61 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 61 L C 1.999 178.841 176.870 -0.046 0.000 1.085 61 L CA 1.316 56.124 54.840 -0.054 0.000 0.755 61 L CB -0.184 41.671 42.059 -0.340 0.000 0.904 61 L HN 0.114 nan 8.230 nan 0.000 0.435 62 I N -0.573 119.940 120.570 -0.095 0.000 2.179 62 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 62 I C 2.568 178.655 176.117 -0.050 0.000 1.088 62 I CA 1.580 62.823 61.300 -0.095 0.000 1.357 62 I CB -0.327 37.611 38.000 -0.102 0.000 1.051 62 I HN 0.277 nan 8.210 nan 0.000 0.409 63 K N 0.105 120.495 120.400 -0.018 0.000 2.026 63 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 63 K C 2.362 178.971 176.600 0.016 0.000 1.048 63 K CA 1.689 57.972 56.287 -0.005 0.000 0.929 63 K CB -0.285 32.219 32.500 0.008 0.000 0.713 63 K HN 0.175 nan 8.250 nan 0.000 0.439 64 Y N 1.565 121.830 120.300 -0.058 0.000 2.070 64 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 64 Y C 1.812 177.684 175.900 -0.047 0.000 1.148 64 Y CA 1.716 59.784 58.100 -0.053 0.000 1.125 64 Y CB -0.345 38.110 38.460 -0.009 0.000 0.975 64 Y HN 0.004 nan 8.280 nan 0.000 0.492 65 L N 0.412 121.643 121.223 0.013 0.000 2.042 65 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 65 L C 2.555 179.349 176.870 -0.126 0.000 1.076 65 L CA 1.839 56.632 54.840 -0.078 0.000 0.749 65 L CB -0.829 41.197 42.059 -0.054 0.000 0.893 65 L HN 0.439 nan 8.230 nan 0.000 0.432 66 N N 0.305 118.941 118.700 -0.106 0.000 2.120 66 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 66 N C 1.583 177.033 175.510 -0.099 0.000 1.024 66 N CA 1.388 54.381 53.050 -0.096 0.000 0.852 66 N CB 0.008 38.447 38.487 -0.079 0.000 1.003 66 N HN 0.352 nan 8.380 nan 0.000 0.424 67 N N 0.715 119.338 118.700 -0.129 0.000 2.120 67 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 67 N C 1.910 177.363 175.510 -0.095 0.000 1.024 67 N CA 0.706 53.684 53.050 -0.121 0.000 0.852 67 N CB -0.492 37.898 38.487 -0.161 0.000 1.003 67 N HN 0.091 nan 8.380 nan 0.000 0.424 68 V N 0.762 120.558 119.914 -0.196 0.000 2.295 68 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 68 V C 2.450 178.550 176.094 0.009 0.000 1.049 68 V CA 1.152 63.425 62.300 -0.046 0.000 1.024 68 V CB -0.535 31.181 31.823 -0.179 0.000 0.648 68 V HN 0.052 nan 8.190 nan 0.000 0.447 69 V N -0.196 119.694 119.914 -0.040 0.000 2.343 69 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 69 V C 2.613 178.683 176.094 -0.041 0.000 1.051 69 V CA 1.825 64.115 62.300 -0.017 0.000 1.036 69 V CB -0.619 31.189 31.823 -0.024 0.000 0.654 69 V HN 0.555 nan 8.190 nan 0.000 0.451 70 E N -0.253 119.907 120.200 -0.066 0.000 2.106 70 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 70 E C 2.187 178.686 176.600 -0.169 0.000 0.984 70 E CA 1.291 57.637 56.400 -0.090 0.000 0.806 70 E CB -0.201 29.452 29.700 -0.077 0.000 0.750 70 E HN 0.614 nan 8.360 nan 0.000 0.458 71 Q N 0.718 120.376 119.800 -0.236 0.000 2.083 71 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 71 Q C 2.094 177.676 176.000 -0.697 0.000 0.969 71 Q CA 0.684 56.132 55.803 -0.592 0.000 0.838 71 Q CB -0.390 27.910 28.738 -0.730 0.000 0.900 71 Q HN 0.193 nan 8.270 nan 0.000 0.436 72 L N 0.599 121.626 121.223 -0.327 0.000 2.079 72 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 72 L C 1.905 178.772 176.870 -0.006 0.000 1.081 72 L CA 1.874 56.665 54.840 -0.082 0.000 0.752 72 L CB -0.386 41.693 42.059 0.035 0.000 0.896 72 L HN 0.143 nan 8.230 nan 0.000 0.433 73 K N -0.842 119.538 120.400 -0.034 0.000 2.063 73 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 73 K C 1.868 178.494 176.600 0.043 0.000 1.048 73 K CA 1.740 58.039 56.287 0.020 0.000 0.928 73 K CB -0.249 32.246 32.500 -0.008 0.000 0.713 73 K HN 0.365 nan 8.250 nan 0.000 0.442 74 D N -0.293 120.071 120.400 -0.060 0.000 2.097 74 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 74 D C 1.602 178.017 176.300 0.191 0.000 0.984 74 D CA 1.022 55.024 54.000 0.003 0.000 0.826 74 D CB 0.068 40.772 40.800 -0.159 0.000 0.973 74 D HN 0.199 nan 8.370 nan 0.000 0.460 75 W N 0.603 121.918 121.300 0.025 0.000 2.388 75 W HA 0.022 4.682 4.660 -0.000 0.000 0.294 75 W C 2.260 178.820 176.519 0.068 0.000 1.212 75 W CA 0.263 57.614 57.345 0.010 0.000 1.271 75 W CB -1.162 28.258 29.460 -0.068 0.000 1.126 75 W HN 0.125 nan 8.180 nan 0.000 0.535 76 L N -1.113 120.290 121.223 0.301 0.000 2.046 76 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 76 L C 2.469 179.553 176.870 0.358 0.000 1.077 76 L CA 1.699 56.672 54.840 0.223 0.000 0.747 76 L CB -1.251 40.813 42.059 0.009 0.000 0.896 76 L HN -0.062 nan 8.230 nan 0.000 0.432 77 Y N 1.153 121.572 120.300 0.198 0.000 2.207 77 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 77 Y C 2.124 178.121 175.900 0.161 0.000 1.156 77 Y CA 1.556 59.767 58.100 0.185 0.000 1.182 77 Y CB 0.058 38.588 38.460 0.118 0.000 0.979 77 Y HN 0.039 nan 8.280 nan 0.000 0.521 78 K N 0.060 120.517 120.400 0.094 0.000 2.444 78 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 78 K C 0.509 177.121 176.600 0.020 0.000 1.024 78 K CA 0.725 57.003 56.287 -0.015 0.000 1.077 78 K CB 0.248 32.811 32.500 0.105 0.000 0.833 78 K HN 0.136 nan 8.250 nan 0.000 0.517 79 S N 0.299 116.063 115.700 0.106 0.000 3.641 79 S HA -0.150 4.320 4.470 -0.000 0.000 0.346 79 S C 0.791 175.430 174.600 0.066 0.000 1.074 79 S CA 0.730 58.998 58.200 0.113 0.000 1.026 79 S CB -1.660 61.551 63.200 0.018 0.000 0.908 79 S HN 0.366 nan 8.310 nan 0.000 0.479 80 S N -0.519 115.220 115.700 0.066 0.000 2.524 80 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 80 S C 0.718 175.266 174.600 -0.088 0.000 0.987 80 S CA 0.185 58.356 58.200 -0.048 0.000 0.909 80 S CB 0.420 63.539 63.200 -0.136 0.000 0.781 80 S HN 0.483 nan 8.310 nan 0.000 0.521 81 V N 2.693 122.627 119.914 0.033 0.000 2.383 81 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 81 V C 0.564 176.705 176.094 0.078 0.000 1.036 81 V CA -0.269 62.060 62.300 0.047 0.000 0.889 81 V CB 1.373 33.281 31.823 0.142 0.000 0.985 81 V HN 0.318 nan 8.190 nan 0.000 0.459 82 Q N 3.371 123.211 119.800 0.066 0.000 2.297 82 Q HA 0.179 4.518 4.340 -0.000 0.000 0.203 82 Q C 0.532 176.585 176.000 0.089 0.000 0.931 82 Q CA 0.576 56.422 55.803 0.072 0.000 0.885 82 Q CB 0.597 29.366 28.738 0.052 0.000 0.991 82 Q HN 0.815 nan 8.270 nan 0.000 0.498 83 K N -0.489 119.982 120.400 0.119 0.000 2.625 83 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 83 K C -2.176 174.541 176.600 0.194 0.000 0.984 83 K CA -0.740 55.624 56.287 0.128 0.000 0.865 83 K CB 1.234 33.722 32.500 -0.020 0.000 1.468 83 K HN 0.033 nan 8.250 nan 0.000 0.407 84 L N 2.363 123.713 121.223 0.212 0.000 2.385 84 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 84 L C -1.758 175.349 176.870 0.395 0.000 0.990 84 L CA -0.764 54.191 54.840 0.192 0.000 0.821 84 L CB 2.093 44.003 42.059 -0.248 0.000 1.279 84 L HN 0.557 nan 8.230 nan 0.000 0.412 85 V N 5.077 125.231 119.914 0.400 0.000 2.588 85 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 85 V C -0.501 175.853 176.094 0.432 0.000 1.042 85 V CA -0.697 61.858 62.300 0.425 0.000 0.877 85 V CB 2.008 34.052 31.823 0.367 0.000 0.996 85 V HN 0.474 nan 8.190 nan 0.000 0.425 86 V N 5.261 125.480 119.914 0.509 0.000 2.333 86 V HA 0.364 4.484 4.120 -0.000 0.000 0.274 86 V C -0.022 176.353 176.094 0.468 0.000 1.028 86 V CA -0.546 62.043 62.300 0.482 0.000 0.851 86 V CB 1.506 33.597 31.823 0.447 0.000 1.000 86 V HN 0.627 nan 8.190 nan 0.000 0.456 87 V N 6.368 126.508 119.914 0.377 0.000 2.406 87 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 87 V C 0.051 176.330 176.094 0.309 0.000 1.043 87 V CA -0.386 62.097 62.300 0.305 0.000 0.915 87 V CB 1.416 33.362 31.823 0.206 0.000 0.988 87 V HN 0.568 nan 8.190 nan 0.000 0.466 88 I N 4.162 124.916 120.570 0.307 0.000 2.362 88 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 88 I C 0.182 176.416 176.117 0.195 0.000 0.994 88 I CA 0.201 61.665 61.300 0.274 0.000 1.158 88 I CB 1.416 39.609 38.000 0.322 0.000 1.315 88 I HN 0.571 nan 8.210 nan 0.000 0.451 89 S N 5.021 120.811 115.700 0.151 0.000 2.542 89 S HA 0.356 4.826 4.470 -0.000 0.000 0.293 89 S C -0.103 174.547 174.600 0.084 0.000 1.089 89 S CA -0.775 57.488 58.200 0.106 0.000 0.961 89 S CB 2.171 65.418 63.200 0.078 0.000 1.062 89 S HN 0.617 nan 8.310 nan 0.000 0.483 90 N N 1.762 120.503 118.700 0.069 0.000 2.447 90 N HA 0.075 4.815 4.740 -0.000 0.000 0.263 90 N C 0.855 176.387 175.510 0.036 0.000 1.226 90 N CA 0.200 53.281 53.050 0.051 0.000 0.906 90 N CB 0.280 38.794 38.487 0.045 0.000 1.060 90 N HN 0.692 nan 8.380 nan 0.000 0.468 91 I N 2.693 123.279 120.570 0.027 0.000 2.361 91 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 91 I C 2.156 178.276 176.117 0.004 0.000 1.133 91 I CA 1.079 62.386 61.300 0.010 0.000 1.413 91 I CB 0.093 38.093 38.000 -0.000 0.000 1.073 91 I HN 0.704 nan 8.210 nan 0.000 0.424 92 E N -0.037 120.168 120.200 0.008 0.000 2.122 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 92 E C 2.043 178.649 176.600 0.009 0.000 0.977 92 E CA 1.469 57.872 56.400 0.006 0.000 0.820 92 E CB 0.175 29.880 29.700 0.007 0.000 0.770 92 E HN 0.494 nan 8.360 nan 0.000 0.462 93 S N -1.755 113.955 115.700 0.015 0.000 2.506 93 S HA 0.266 4.736 4.470 -0.000 0.000 0.219 93 S C 1.544 176.156 174.600 0.020 0.000 1.031 93 S CA 0.561 58.772 58.200 0.018 0.000 0.911 93 S CB 0.885 64.098 63.200 0.022 0.000 0.812 93 S HN 0.417 nan 8.310 nan 0.000 0.497 94 G N 1.511 110.325 108.800 0.023 0.000 2.179 94 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 94 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 94 G C -0.153 174.770 174.900 0.040 0.000 0.977 94 G CA 0.299 45.415 45.100 0.026 0.000 0.641 94 G HN 0.769 nan 8.290 nan 0.000 0.533 95 E N 0.689 120.915 120.200 0.044 0.000 2.417 95 E HA 0.319 4.668 4.350 -0.000 0.000 0.261 95 E C 0.576 177.217 176.600 0.070 0.000 1.000 95 E CA -0.360 56.073 56.400 0.054 0.000 0.919 95 E CB 0.502 30.231 29.700 0.050 0.000 0.955 95 E HN 0.165 nan 8.360 nan 0.000 0.455 96 V N 7.492 127.454 119.914 0.080 0.000 2.439 96 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 96 V C 1.155 177.310 176.094 0.101 0.000 1.040 96 V CA 0.295 62.655 62.300 0.099 0.000 1.002 96 V CB 0.659 32.548 31.823 0.110 0.000 1.000 96 V HN 0.769 nan 8.190 nan 0.000 0.477 97 L N 3.565 124.859 121.223 0.119 0.000 2.425 97 L HA 0.388 4.728 4.340 -0.000 0.000 0.215 97 L C 0.707 177.664 176.870 0.145 0.000 1.065 97 L CA 0.601 55.515 54.840 0.124 0.000 0.842 97 L CB 0.281 42.416 42.059 0.127 0.000 1.033 97 L HN 0.616 nan 8.230 nan 0.000 0.474 98 E N -0.346 119.955 120.200 0.168 0.000 2.372 98 E HA 0.460 4.809 4.350 -0.000 0.000 0.279 98 E C -1.043 175.666 176.600 0.182 0.000 0.946 98 E CA -0.689 55.803 56.400 0.154 0.000 0.769 98 E CB 2.503 32.336 29.700 0.220 0.000 1.230 98 E HN -0.011 nan 8.360 nan 0.000 0.442 99 R N 1.820 122.370 120.500 0.083 0.000 2.468 99 R HA 0.252 4.592 4.340 -0.000 0.000 0.302 99 R C -1.462 174.859 176.300 0.036 0.000 1.041 99 R CA -0.624 55.562 56.100 0.143 0.000 0.899 99 R CB 1.038 31.404 30.300 0.109 0.000 1.167 99 R HN 0.416 nan 8.270 nan 0.000 0.483 100 W N 3.411 124.777 121.300 0.111 0.000 2.433 100 W HA 0.219 4.879 4.660 -0.000 0.000 0.331 100 W C 0.445 176.899 176.519 -0.108 0.000 1.110 100 W CA -0.136 57.213 57.345 0.007 0.000 1.450 100 W CB 0.720 30.294 29.460 0.190 0.000 1.348 100 W HN 0.312 nan 8.180 nan 0.000 0.415 101 Q N 3.203 122.904 119.800 -0.164 0.000 2.290 101 Q HA 0.443 4.783 4.340 -0.000 0.000 0.259 101 Q C -1.457 174.359 176.000 -0.305 0.000 0.941 101 Q CA -0.651 55.083 55.803 -0.115 0.000 0.912 101 Q CB 0.744 29.445 28.738 -0.061 0.000 1.244 101 Q HN 0.341 nan 8.270 nan 0.000 0.441 102 F N 3.107 123.225 119.950 0.280 0.000 2.366 102 F HA 0.313 4.840 4.527 -0.000 0.000 0.366 102 F C -0.212 175.727 175.800 0.231 0.000 1.096 102 F CA -0.896 57.314 58.000 0.350 0.000 1.060 102 F CB 1.221 40.636 39.000 0.691 0.000 1.282 102 F HN 0.366 nan 8.300 nan 0.000 0.450 103 D N 4.887 125.432 120.400 0.241 0.000 2.295 103 D HA 0.339 4.979 4.640 -0.000 0.000 0.248 103 D C 0.001 176.397 176.300 0.161 0.000 1.154 103 D CA 0.143 54.228 54.000 0.142 0.000 0.857 103 D CB 2.039 42.871 40.800 0.052 0.000 1.117 103 D HN 0.358 nan 8.370 nan 0.000 0.468 104 I N 2.187 122.854 120.570 0.162 0.000 2.354 104 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 104 I C 0.451 176.633 176.117 0.108 0.000 0.989 104 I CA -0.499 60.894 61.300 0.155 0.000 1.188 104 I CB 1.278 39.408 38.000 0.217 0.000 1.342 104 I HN 0.059 nan 8.210 nan 0.000 0.457 105 E N 4.760 125.007 120.200 0.078 0.000 2.171 105 E HA 0.534 4.884 4.350 -0.000 0.000 0.271 105 E C -1.111 175.525 176.600 0.061 0.000 0.916 105 E CA -0.629 55.800 56.400 0.048 0.000 0.774 105 E CB 1.968 31.672 29.700 0.007 0.000 1.128 105 E HN 0.486 nan 8.360 nan 0.000 0.403 106 S N 1.627 117.345 115.700 0.029 0.000 2.536 106 S HA 0.231 4.701 4.470 -0.000 0.000 0.298 106 S C -0.962 173.573 174.600 -0.108 0.000 1.083 106 S CA -0.904 57.259 58.200 -0.062 0.000 0.995 106 S CB 1.440 64.643 63.200 0.004 0.000 1.058 106 S HN 0.506 nan 8.310 nan 0.000 0.488 107 D N 1.337 121.626 120.400 -0.186 0.000 2.428 107 D HA 0.239 4.879 4.640 -0.000 0.000 0.221 107 D C 0.353 176.574 176.300 -0.131 0.000 1.123 107 D CA -0.378 53.544 54.000 -0.130 0.000 0.869 107 D CB 0.576 41.303 40.800 -0.121 0.000 1.032 107 D HN 0.356 nan 8.370 nan 0.000 0.506 108 K N 1.150 121.495 120.400 -0.092 0.000 2.555 108 K HA -0.032 4.288 4.320 -0.000 0.000 0.193 108 K C 1.584 178.140 176.600 -0.074 0.000 1.032 108 K CA 0.873 57.109 56.287 -0.084 0.000 1.004 108 K CB 0.181 32.644 32.500 -0.061 0.000 0.804 108 K HN 0.449 nan 8.250 nan 0.000 0.496 109 T N -2.139 112.376 114.554 -0.066 0.000 3.100 109 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 109 T C 1.012 175.682 174.700 -0.050 0.000 1.118 109 T CA -0.172 61.898 62.100 -0.050 0.000 1.058 109 T CB 0.089 68.934 68.868 -0.037 0.000 0.953 109 T HN 0.101 nan 8.240 nan 0.000 0.515 116 P HA 0.306 nan 4.420 nan 0.000 0.266 116 P C -0.164 177.152 177.300 0.028 0.000 1.193 116 P CA 0.042 63.163 63.100 0.033 0.000 0.770 116 P CB 0.333 32.053 31.700 0.035 0.000 0.836 117 R N 1.067 121.585 120.500 0.030 0.000 2.594 117 R HA 0.120 4.459 4.340 -0.000 0.000 0.272 117 R C 0.482 176.797 176.300 0.025 0.000 1.074 117 R CA 0.162 56.276 56.100 0.024 0.000 1.105 117 R CB 0.212 30.527 30.300 0.024 0.000 1.008 117 R HN 0.454 nan 8.270 nan 0.000 0.472 118 E N 2.880 123.092 120.200 0.020 0.000 1.924 118 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 118 E C -0.653 175.959 176.600 0.021 0.000 1.088 118 E CA -0.101 56.311 56.400 0.020 0.000 0.909 118 E CB 0.620 30.329 29.700 0.015 0.000 1.112 118 E HN 0.213 nan 8.360 nan 0.000 0.425 119 K N 1.722 122.138 120.400 0.027 0.000 2.550 119 K HA 0.175 4.495 4.320 -0.000 0.000 0.252 119 K C -0.667 175.952 176.600 0.032 0.000 0.943 119 K CA -0.564 55.740 56.287 0.029 0.000 0.806 119 K CB 1.439 33.960 32.500 0.035 0.000 1.289 119 K HN 0.398 nan 8.250 nan 0.000 0.435 120 S N 2.606 118.322 115.700 0.027 0.000 2.592 120 S HA 0.072 4.542 4.470 -0.000 0.000 0.271 120 S C 0.964 175.583 174.600 0.031 0.000 1.326 120 S CA -0.434 57.782 58.200 0.026 0.000 1.024 120 S CB 1.435 64.647 63.200 0.019 0.000 0.921 120 S HN 0.680 nan 8.310 nan 0.000 0.527 121 Q N 1.448 121.267 119.800 0.031 0.000 2.084 121 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 121 Q C 2.065 178.083 176.000 0.030 0.000 0.978 121 Q CA 1.630 57.455 55.803 0.036 0.000 0.844 121 Q CB -0.477 28.281 28.738 0.033 0.000 0.898 121 Q HN 0.911 nan 8.270 nan 0.000 0.426 122 K N 0.609 121.021 120.400 0.021 0.000 2.032 122 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 122 K C 2.018 178.624 176.600 0.011 0.000 1.048 122 K CA 1.323 57.619 56.287 0.015 0.000 0.927 122 K CB -0.087 32.419 32.500 0.010 0.000 0.712 122 K HN 0.119 nan 8.250 nan 0.000 0.441 123 A N 1.240 124.067 122.820 0.012 0.000 1.933 123 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 123 A C 2.080 179.666 177.584 0.003 0.000 1.175 123 A CA 1.435 53.477 52.037 0.009 0.000 0.628 123 A CB -0.479 18.530 19.000 0.015 0.000 0.814 123 A HN 0.374 nan 8.150 nan 0.000 0.444 124 I N -0.910 119.666 120.570 0.011 0.000 2.286 124 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 124 I C 2.729 178.793 176.117 -0.088 0.000 1.104 124 I CA 1.331 62.630 61.300 -0.001 0.000 1.397 124 I CB -0.409 37.618 38.000 0.045 0.000 1.072 124 I HN 0.391 nan 8.210 nan 0.000 0.417 125 Q N 0.519 120.298 119.800 -0.035 0.000 2.124 125 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 125 Q C 1.726 177.677 176.000 -0.083 0.000 0.977 125 Q CA 1.515 57.309 55.803 -0.015 0.000 0.850 125 Q CB -0.062 28.736 28.738 0.099 0.000 0.901 125 Q HN 0.448 nan 8.270 nan 0.000 0.429 126 D N 0.491 120.859 120.400 -0.053 0.000 2.117 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 126 D C 1.541 177.789 176.300 -0.088 0.000 0.987 126 D CA 1.078 55.048 54.000 -0.051 0.000 0.829 126 D CB 0.004 40.790 40.800 -0.022 0.000 0.961 126 D HN 0.327 nan 8.370 nan 0.000 0.460 127 E N 0.089 120.228 120.200 -0.103 0.000 2.047 127 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 127 E C 2.368 178.825 176.600 -0.238 0.000 0.987 127 E CA 0.351 56.693 56.400 -0.097 0.000 0.799 127 E CB 0.012 29.704 29.700 -0.013 0.000 0.752 127 E HN 0.272 nan 8.360 nan 0.000 0.449 128 I N 0.958 121.234 120.570 -0.490 0.000 2.208 128 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 128 I C 2.718 178.508 176.117 -0.545 0.000 1.097 128 I CA 1.039 61.849 61.300 -0.817 0.000 1.363 128 I CB -0.231 37.040 38.000 -1.215 0.000 1.051 128 I HN 0.041 nan 8.210 nan 0.000 0.413 129 R N 0.739 121.006 120.500 -0.388 0.000 2.103 129 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 129 R C 2.381 178.621 176.300 -0.100 0.000 1.142 129 R CA 2.122 58.107 56.100 -0.191 0.000 0.960 129 R CB -0.140 30.118 30.300 -0.070 0.000 0.858 129 R HN 0.238 nan 8.270 nan 0.000 0.439 130 S N -0.231 115.420 115.700 -0.081 0.000 2.368 130 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 130 S C 1.924 176.537 174.600 0.022 0.000 1.030 130 S CA 1.328 59.519 58.200 -0.016 0.000 0.999 130 S CB -0.092 63.104 63.200 -0.006 0.000 0.844 130 S HN 0.177 nan 8.310 nan 0.000 0.459 131 V N 2.447 122.366 119.914 0.008 0.000 2.295 131 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 131 V C 2.214 178.421 176.094 0.188 0.000 1.049 131 V CA 1.245 63.620 62.300 0.126 0.000 1.024 131 V CB -0.648 31.264 31.823 0.148 0.000 0.648 131 V HN 0.421 nan 8.190 nan 0.000 0.447 132 I N 0.046 120.680 120.570 0.106 0.000 2.226 132 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 132 I C 2.687 178.860 176.117 0.092 0.000 1.100 132 I CA 1.704 63.063 61.300 0.099 0.000 1.374 132 I CB -1.105 36.897 38.000 0.005 0.000 1.057 132 I HN 0.331 nan 8.210 nan 0.000 0.413 133 R N 0.361 120.900 120.500 0.066 0.000 2.081 133 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 133 R C 2.220 178.588 176.300 0.113 0.000 1.131 133 R CA 1.232 57.375 56.100 0.072 0.000 0.960 133 R CB -0.283 30.047 30.300 0.051 0.000 0.856 133 R HN 0.515 nan 8.270 nan 0.000 0.436 134 Q N 0.231 120.113 119.800 0.136 0.000 2.224 134 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 134 Q C 2.110 178.257 176.000 0.245 0.000 0.970 134 Q CA 1.020 56.928 55.803 0.174 0.000 0.865 134 Q CB -0.021 28.812 28.738 0.160 0.000 0.922 134 Q HN 0.418 nan 8.270 nan 0.000 0.445 135 I N 0.026 120.758 120.570 0.270 0.000 2.179 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 135 I C 2.177 178.453 176.117 0.265 0.000 1.088 135 I CA 1.209 62.715 61.300 0.343 0.000 1.357 135 I CB -0.270 37.876 38.000 0.244 0.000 1.051 135 I HN 0.161 nan 8.210 nan 0.000 0.409 136 T N 0.576 115.229 114.554 0.165 0.000 2.777 136 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 136 T C 2.026 176.818 174.700 0.153 0.000 1.040 136 T CA 1.378 63.556 62.100 0.131 0.000 1.141 136 T CB -0.256 68.665 68.868 0.088 0.000 0.868 136 T HN 0.457 nan 8.240 nan 0.000 0.444 137 A N 1.190 124.111 122.820 0.169 0.000 1.902 137 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 137 A C 2.535 180.288 177.584 0.281 0.000 1.181 137 A CA 2.045 54.196 52.037 0.191 0.000 0.623 137 A CB -1.276 17.849 19.000 0.207 0.000 0.818 137 A HN 0.452 nan 8.150 nan 0.000 0.443 138 T N -0.132 114.604 114.554 0.304 0.000 2.699 138 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 138 T C 1.834 176.691 174.700 0.262 0.000 1.036 138 T CA 1.633 63.920 62.100 0.310 0.000 1.147 138 T CB -0.485 68.535 68.868 0.254 0.000 0.862 138 T HN 0.170 nan 8.240 nan 0.000 0.446 139 V N 2.198 122.268 119.914 0.259 0.000 2.392 139 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 139 V C 2.956 179.076 176.094 0.043 0.000 1.059 139 V CA 2.189 64.594 62.300 0.175 0.000 1.051 139 V CB -1.360 30.566 31.823 0.171 0.000 0.658 139 V HN 0.773 nan 8.190 nan 0.000 0.455 140 T N -2.588 111.957 114.554 -0.014 0.000 3.007 140 T HA -0.131 4.218 4.350 -0.000 0.000 0.270 140 T C 1.444 175.935 174.700 -0.348 0.000 1.107 140 T CA 1.322 63.299 62.100 -0.204 0.000 1.118 140 T CB -0.485 68.186 68.868 -0.328 0.000 0.889 140 T HN 0.439 nan 8.240 nan 0.000 0.506 141 F N 0.711 120.633 119.950 -0.046 0.000 2.746 141 F HA 0.483 5.010 4.527 -0.000 0.000 0.297 141 F C 0.951 176.643 175.800 -0.180 0.000 1.113 141 F CA -0.657 57.293 58.000 -0.083 0.000 1.367 141 F CB 0.123 39.082 39.000 -0.069 0.000 1.111 141 F HN 0.065 nan 8.300 nan 0.000 0.590 142 L N 0.668 121.837 121.223 -0.090 0.000 2.439 142 L HA 0.307 4.647 4.340 -0.000 0.000 0.261 142 L C -1.924 174.859 176.870 -0.145 0.000 1.153 142 L CA -2.147 52.515 54.840 -0.296 0.000 0.808 142 L CB -0.125 41.763 42.059 -0.286 0.000 1.126 142 L HN -0.253 nan 8.230 nan 0.000 0.460 143 P HA -0.041 nan 4.420 nan 0.000 0.266 143 P C -0.561 176.736 177.300 -0.005 0.000 1.193 143 P CA -0.393 62.703 63.100 -0.008 0.000 0.770 143 P CB 0.322 32.059 31.700 0.062 0.000 0.836 144 L N 3.943 125.167 121.223 0.002 0.000 2.513 144 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 144 L C -0.424 176.455 176.870 0.016 0.000 1.187 144 L CA -0.010 54.830 54.840 0.000 0.000 0.895 144 L CB -0.445 41.612 42.059 -0.003 0.000 1.147 144 L HN 0.198 nan 8.230 nan 0.000 0.483 145 L N 5.805 127.039 121.223 0.017 0.000 2.259 145 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 145 L C 0.396 177.276 176.870 0.017 0.000 1.051 145 L CA 0.624 55.482 54.840 0.030 0.000 0.824 145 L CB 0.429 42.515 42.059 0.044 0.000 1.206 145 L HN 0.767 nan 8.230 nan 0.000 0.429 146 E N 4.494 124.706 120.200 0.020 0.000 2.789 146 E HA 0.214 4.564 4.350 -0.000 0.000 0.208 146 E C -0.735 175.874 176.600 0.015 0.000 0.988 146 E CA -0.079 56.328 56.400 0.012 0.000 1.092 146 E CB 0.830 30.536 29.700 0.010 0.000 1.066 146 E HN 0.483 nan 8.360 nan 0.000 0.465 147 V N -2.689 117.238 119.914 0.022 0.000 2.962 147 V HA 0.557 4.676 4.120 -0.000 0.000 0.313 147 V C -0.012 176.096 176.094 0.023 0.000 1.099 147 V CA -1.034 61.280 62.300 0.022 0.000 0.971 147 V CB 2.070 33.911 31.823 0.029 0.000 1.028 147 V HN -0.083 nan 8.190 nan 0.000 0.430 148 S N 1.719 117.428 115.700 0.016 0.000 2.528 148 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 148 S C -0.163 174.452 174.600 0.025 0.000 1.297 148 S CA -0.258 57.950 58.200 0.013 0.000 1.052 148 S CB 0.341 63.540 63.200 -0.001 0.000 0.917 148 S HN 0.961 nan 8.310 nan 0.000 0.492 149 C N 2.369 121.692 119.300 0.037 0.000 2.913 149 C HA 0.871 5.331 4.460 -0.000 0.000 0.322 149 C C 0.592 175.625 174.990 0.071 0.000 1.292 149 C CA -0.883 58.173 59.018 0.063 0.000 1.649 149 C CB 1.646 29.445 27.740 0.098 0.000 2.139 149 C HN 0.947 nan 8.230 nan 0.000 0.475 150 S N 0.309 116.065 115.700 0.093 0.000 2.689 150 S HA 0.918 5.388 4.470 -0.000 0.000 0.306 150 S C -0.910 173.823 174.600 0.222 0.000 1.104 150 S CA -0.529 57.739 58.200 0.114 0.000 0.973 150 S CB 1.492 64.703 63.200 0.019 0.000 1.121 150 S HN 0.927 nan 8.310 nan 0.000 0.523 151 F N -0.861 119.125 119.950 0.060 0.000 2.593 151 F HA 0.831 5.358 4.527 -0.000 0.000 0.320 151 F C -1.276 174.573 175.800 0.081 0.000 1.060 151 F CA -0.817 57.243 58.000 0.100 0.000 0.940 151 F CB 1.708 40.789 39.000 0.134 0.000 1.268 151 F HN 0.483 nan 8.300 nan 0.000 0.475 152 D N 3.388 123.752 120.400 -0.059 0.000 2.896 152 D HA 0.319 4.959 4.640 -0.000 0.000 0.241 152 D C -1.503 174.882 176.300 0.141 0.000 1.188 152 D CA -0.270 53.637 54.000 -0.154 0.000 0.879 152 D CB 3.117 43.889 40.800 -0.046 0.000 1.553 152 D HN 0.622 nan 8.370 nan 0.000 0.515 153 L N 3.520 124.839 121.223 0.160 0.000 2.277 153 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 153 L C -0.933 176.078 176.870 0.236 0.000 1.028 153 L CA -0.499 54.531 54.840 0.318 0.000 0.835 153 L CB 0.606 42.930 42.059 0.442 0.000 1.215 153 L HN 0.184 nan 8.230 nan 0.000 0.425 154 L N 5.639 127.011 121.223 0.248 0.000 2.307 154 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 154 L C -0.579 176.453 176.870 0.271 0.000 1.023 154 L CA -0.787 54.175 54.840 0.203 0.000 0.810 154 L CB 2.016 44.165 42.059 0.149 0.000 1.231 154 L HN 0.415 nan 8.230 nan 0.000 0.423 155 I N 2.953 123.661 120.570 0.231 0.000 2.382 155 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 155 I C -0.663 175.521 176.117 0.113 0.000 1.002 155 I CA -0.612 60.836 61.300 0.246 0.000 1.135 155 I CB 1.129 39.322 38.000 0.321 0.000 1.288 155 I HN 0.392 nan 8.210 nan 0.000 0.448 156 Y N 4.625 124.937 120.300 0.020 0.000 2.350 156 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 156 Y C 1.253 177.091 175.900 -0.102 0.000 1.006 156 Y CA -0.431 57.651 58.100 -0.030 0.000 1.166 156 Y CB 1.283 39.747 38.460 0.006 0.000 1.168 156 Y HN 0.615 nan 8.280 nan 0.000 0.502 157 T N -1.226 113.274 114.554 -0.091 0.000 2.905 157 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 157 T C -0.489 174.119 174.700 -0.153 0.000 1.031 157 T CA -1.248 60.713 62.100 -0.232 0.000 1.002 157 T CB 1.240 69.754 68.868 -0.590 0.000 1.200 157 T HN 0.264 nan 8.240 nan 0.000 0.560 158 D N 1.005 121.299 120.400 -0.175 0.000 2.488 158 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 158 D C 1.199 177.426 176.300 -0.122 0.000 1.138 158 D CA -0.035 53.897 54.000 -0.113 0.000 0.873 158 D CB 0.928 41.662 40.800 -0.109 0.000 1.183 158 D HN 0.558 nan 8.370 nan 0.000 0.458 159 K N 1.008 121.364 120.400 -0.073 0.000 2.211 159 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 159 K C 0.857 177.414 176.600 -0.072 0.000 1.047 159 K CA 1.178 57.426 56.287 -0.065 0.000 0.935 159 K CB 0.072 32.553 32.500 -0.033 0.000 0.728 159 K HN 0.473 nan 8.250 nan 0.000 0.452 160 D N 0.401 120.757 120.400 -0.072 0.000 2.342 160 D HA -0.047 4.593 4.640 -0.000 0.000 0.221 160 D C 0.468 176.720 176.300 -0.080 0.000 1.101 160 D CA -0.124 53.839 54.000 -0.062 0.000 0.837 160 D CB -0.098 40.676 40.800 -0.043 0.000 0.938 160 D HN -0.039 nan 8.370 nan 0.000 0.508 161 L N 1.631 122.776 121.223 -0.130 0.000 2.456 161 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 161 L C -0.253 176.546 176.870 -0.117 0.000 1.189 161 L CA -0.065 54.672 54.840 -0.172 0.000 0.846 161 L CB 1.451 43.299 42.059 -0.352 0.000 1.111 161 L HN -0.196 nan 8.230 nan 0.000 0.475 162 V N 6.034 125.912 119.914 -0.060 0.000 2.427 162 V HA 0.055 4.175 4.120 -0.000 0.000 0.268 162 V C 0.448 176.548 176.094 0.009 0.000 1.046 162 V CA -0.549 61.745 62.300 -0.011 0.000 0.970 162 V CB 1.270 33.105 31.823 0.021 0.000 1.001 162 V HN 0.522 nan 8.190 nan 0.000 0.476 163 V N 9.181 129.103 119.914 0.014 0.000 2.446 163 V HA 0.154 4.274 4.120 -0.000 0.000 0.276 163 V C -1.582 174.581 176.094 0.115 0.000 1.030 163 V CA -1.051 61.285 62.300 0.060 0.000 1.033 163 V CB 0.395 32.260 31.823 0.070 0.000 0.993 163 V HN 0.812 nan 8.190 nan 0.000 0.477 164 P HA 0.314 nan 4.420 nan 0.000 0.276 164 P C -0.275 177.172 177.300 0.245 0.000 1.252 164 P CA -0.758 62.436 63.100 0.156 0.000 0.802 164 P CB 0.602 32.355 31.700 0.089 0.000 1.035 165 E N 0.549 120.863 120.200 0.191 0.000 2.437 165 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 165 E C 0.388 177.132 176.600 0.240 0.000 1.030 165 E CA 0.605 57.108 56.400 0.171 0.000 0.934 165 E CB 0.013 29.778 29.700 0.108 0.000 0.943 165 E HN 0.328 nan 8.360 nan 0.000 0.444 166 K N -0.891 119.600 120.400 0.151 0.000 3.615 166 K HA -0.197 4.123 4.320 -0.000 0.000 0.269 166 K C -0.679 175.915 176.600 -0.010 0.000 1.107 166 K CA 1.223 57.542 56.287 0.054 0.000 1.059 166 K CB -1.081 31.420 32.500 0.001 0.000 1.317 166 K HN 0.488 nan 8.250 nan 0.000 0.494 167 W N 2.094 123.427 121.300 0.054 0.000 2.516 167 W HA 0.405 5.065 4.660 -0.000 0.000 0.343 167 W C 0.220 176.771 176.519 0.055 0.000 1.094 167 W CA -0.387 57.003 57.345 0.075 0.000 1.250 167 W CB 0.935 30.478 29.460 0.139 0.000 1.308 167 W HN 0.093 nan 8.180 nan 0.000 0.588 168 E N -0.316 120.044 120.200 0.267 0.000 2.383 168 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 168 E C -1.293 175.377 176.600 0.116 0.000 0.918 168 E CA -1.091 55.396 56.400 0.146 0.000 0.764 168 E CB 1.709 31.450 29.700 0.068 0.000 1.252 168 E HN 0.384 nan 8.360 nan 0.000 0.449 169 E N 1.096 121.330 120.200 0.056 0.000 2.290 169 E HA 0.177 4.527 4.350 -0.000 0.000 0.277 169 E C -0.653 175.935 176.600 -0.020 0.000 1.035 169 E CA -0.152 56.250 56.400 0.004 0.000 0.873 169 E CB 1.390 31.081 29.700 -0.015 0.000 1.029 169 E HN 0.436 nan 8.360 nan 0.000 0.419 170 S N 2.246 117.912 115.700 -0.056 0.000 2.681 170 S HA 0.610 5.080 4.470 -0.000 0.000 0.299 170 S C 0.264 174.792 174.600 -0.120 0.000 1.113 170 S CA -0.486 57.668 58.200 -0.076 0.000 1.013 170 S CB 1.397 64.553 63.200 -0.073 0.000 1.076 170 S HN 0.525 nan 8.310 nan 0.000 0.534 171 G N 1.415 110.147 108.800 -0.113 0.000 2.634 171 G HA2 0.439 4.399 3.960 -0.000 0.000 0.255 171 G HA3 0.439 4.399 3.960 -0.000 0.000 0.255 171 G C -1.761 173.004 174.900 -0.225 0.000 1.205 171 G CA -1.179 43.830 45.100 -0.152 0.000 0.884 171 G HN 0.651 nan 8.290 nan 0.000 0.549 172 P HA 0.023 nan 4.420 nan 0.000 0.249 172 P C -0.100 176.989 177.300 -0.352 0.000 1.229 172 P CA 0.078 62.927 63.100 -0.417 0.000 0.788 172 P CB 0.413 31.655 31.700 -0.763 0.000 1.072 173 Q N -0.844 118.775 119.800 -0.300 0.000 2.452 173 Q HA -0.174 4.166 4.340 -0.000 0.000 0.318 173 Q C -0.570 175.423 176.000 -0.012 0.000 1.386 173 Q CA 0.652 56.394 55.803 -0.101 0.000 0.872 173 Q CB -2.727 26.010 28.738 -0.001 0.000 1.151 173 Q HN 0.288 nan 8.270 nan 0.000 0.417 174 F N 0.392 120.386 119.950 0.074 0.000 2.602 174 F HA 0.145 4.672 4.527 -0.000 0.000 0.367 174 F C 1.417 177.246 175.800 0.048 0.000 1.126 174 F CA -0.102 57.934 58.000 0.061 0.000 1.321 174 F CB 0.269 39.296 39.000 0.044 0.000 1.094 174 F HN 0.277 nan 8.300 nan 0.000 0.594 175 I N 1.922 122.647 120.570 0.258 0.000 2.707 175 I HA 0.568 4.738 4.170 -0.000 0.000 0.309 175 I C -0.147 176.021 176.117 0.085 0.000 1.001 175 I CA -0.234 61.148 61.300 0.138 0.000 1.129 175 I CB 1.753 39.810 38.000 0.096 0.000 1.308 175 I HN 0.762 nan 8.210 nan 0.000 0.466 176 T N 1.241 115.818 114.554 0.040 0.000 2.865 176 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 176 T C -0.033 174.653 174.700 -0.024 0.000 1.119 176 T CA -0.660 61.438 62.100 -0.003 0.000 1.007 176 T CB 1.337 70.202 68.868 -0.006 0.000 1.225 176 T HN 0.738 nan 8.240 nan 0.000 0.515 177 N N 0.347 119.019 118.700 -0.046 0.000 2.725 177 N HA -0.184 4.555 4.740 -0.000 0.000 0.251 177 N C -0.236 175.211 175.510 -0.104 0.000 1.031 177 N CA 0.991 54.003 53.050 -0.062 0.000 0.720 177 N CB -1.329 37.135 38.487 -0.038 0.000 0.930 177 N HN 1.105 nan 8.380 nan 0.000 0.543 178 S N -1.454 114.165 115.700 -0.134 0.000 2.664 178 S HA 0.791 5.261 4.470 -0.000 0.000 0.304 178 S C -0.288 174.121 174.600 -0.318 0.000 1.099 178 S CA -0.845 57.214 58.200 -0.236 0.000 1.003 178 S CB 2.669 65.767 63.200 -0.170 0.000 1.092 178 S HN 0.149 nan 8.310 nan 0.000 0.525 179 E N 0.533 120.381 120.200 -0.587 0.000 2.320 179 E HA 0.516 4.866 4.350 -0.000 0.000 0.264 179 E C -0.857 175.467 176.600 -0.460 0.000 0.923 179 E CA -0.660 55.425 56.400 -0.525 0.000 0.796 179 E CB 1.878 31.223 29.700 -0.591 0.000 1.262 179 E HN 0.802 nan 8.360 nan 0.000 0.428 180 E N 0.121 120.210 120.200 -0.184 0.000 2.277 180 E HA 0.553 4.902 4.350 -0.000 0.000 0.266 180 E C -1.031 175.593 176.600 0.039 0.000 0.901 180 E CA -0.937 55.428 56.400 -0.058 0.000 0.782 180 E CB 2.529 32.181 29.700 -0.079 0.000 1.228 180 E HN 0.012 nan 8.360 nan 0.000 0.424 181 V N 2.344 122.274 119.914 0.025 0.000 2.407 181 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 181 V C -0.385 175.677 176.094 -0.053 0.000 1.018 181 V CA -0.754 61.539 62.300 -0.011 0.000 0.842 181 V CB 1.356 33.157 31.823 -0.036 0.000 0.996 181 V HN 0.520 nan 8.190 nan 0.000 0.426 182 R N 4.080 124.554 120.500 -0.042 0.000 2.265 182 R HA 0.637 4.977 4.340 -0.000 0.000 0.314 182 R C -0.931 175.363 176.300 -0.009 0.000 1.053 182 R CA -0.134 55.946 56.100 -0.032 0.000 0.931 182 R CB 0.697 30.980 30.300 -0.029 0.000 1.024 182 R HN 0.566 nan 8.270 nan 0.000 0.457 183 L N 2.444 123.681 121.223 0.022 0.000 2.376 183 L HA 0.528 4.868 4.340 -0.000 0.000 0.267 183 L C 0.692 177.603 176.870 0.068 0.000 1.035 183 L CA -0.622 54.260 54.840 0.070 0.000 0.800 183 L CB 0.635 42.784 42.059 0.150 0.000 1.290 183 L HN 0.567 nan 8.230 nan 0.000 0.462 184 R N 0.107 120.656 120.500 0.082 0.000 2.643 184 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 184 R C -0.279 176.073 176.300 0.087 0.000 1.061 184 R CA -0.026 56.115 56.100 0.068 0.000 1.107 184 R CB 0.650 30.990 30.300 0.065 0.000 0.999 184 R HN 0.862 nan 8.270 nan 0.000 0.460 185 S N 2.954 118.686 115.700 0.053 0.000 2.713 185 S HA 0.623 5.093 4.470 -0.000 0.000 0.283 185 S C -0.448 174.191 174.600 0.065 0.000 1.161 185 S CA -0.825 57.389 58.200 0.022 0.000 0.999 185 S CB 1.163 64.348 63.200 -0.025 0.000 1.039 185 S HN 0.528 nan 8.310 nan 0.000 0.548 186 F N -1.616 118.262 119.950 -0.119 0.000 2.626 186 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 186 F C -0.674 175.060 175.800 -0.110 0.000 1.088 186 F CA -0.643 57.269 58.000 -0.146 0.000 0.949 186 F CB 1.601 40.450 39.000 -0.251 0.000 1.322 186 F HN 0.748 nan 8.300 nan 0.000 0.461 187 T N -0.138 114.467 114.554 0.086 0.000 2.894 187 T HA 0.446 4.795 4.350 -0.000 0.000 0.309 187 T C 0.155 174.936 174.700 0.134 0.000 1.208 187 T CA 0.127 62.223 62.100 -0.006 0.000 1.016 187 T CB 1.615 70.465 68.868 -0.030 0.000 1.192 187 T HN 1.070 nan 8.240 nan 0.000 0.491 188 T N -0.916 113.706 114.554 0.113 0.000 3.054 188 T HA 0.218 4.568 4.350 -0.000 0.000 0.255 188 T C 1.348 176.093 174.700 0.075 0.000 1.035 188 T CA 1.206 63.385 62.100 0.132 0.000 0.941 188 T CB -0.361 68.617 68.868 0.183 0.000 1.026 188 T HN 1.525 nan 8.240 nan 0.000 0.533 189 T N -0.446 114.132 114.554 0.039 0.000 7.177 189 T HA -0.230 4.120 4.350 -0.000 0.000 0.291 189 T C 0.959 175.645 174.700 -0.023 0.000 2.134 189 T CA 0.844 62.948 62.100 0.008 0.000 3.572 189 T CB -2.361 66.514 68.868 0.012 0.000 1.288 189 T HN 0.491 nan 8.240 nan 0.000 0.869 190 I N 0.406 120.959 120.570 -0.027 0.000 2.927 190 I HA 0.312 4.482 4.170 -0.000 0.000 0.268 190 I C 1.055 176.992 176.117 -0.300 0.000 1.153 190 I CA 0.212 61.428 61.300 -0.141 0.000 1.459 190 I CB 0.150 38.089 38.000 -0.103 0.000 1.149 190 I HN 0.393 nan 8.210 nan 0.000 0.443 191 H N 0.157 119.227 119.070 0.001 0.000 2.637 191 H HA 0.445 5.001 4.556 -0.000 0.000 0.363 191 H C -0.748 174.508 175.328 -0.119 0.000 1.131 191 H CA -0.747 55.282 56.048 -0.030 0.000 1.183 191 H CB 1.875 31.639 29.762 0.004 0.000 1.637 191 H HN -0.168 nan 8.280 nan 0.000 0.531 192 K N 2.534 122.917 120.400 -0.028 0.000 2.376 192 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 192 K C -1.583 174.869 176.600 -0.247 0.000 0.939 192 K CA -0.694 55.487 56.287 -0.177 0.000 0.809 192 K CB 1.339 33.777 32.500 -0.103 0.000 1.121 192 K HN 0.347 nan 8.250 nan 0.000 0.425 193 V N 4.806 124.380 119.914 -0.566 0.000 2.357 193 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 193 V C -0.465 175.491 176.094 -0.229 0.000 1.018 193 V CA -1.012 61.021 62.300 -0.446 0.000 0.841 193 V CB 1.316 32.603 31.823 -0.893 0.000 0.991 193 V HN 0.789 nan 8.190 nan 0.000 0.437 194 N N 2.787 121.486 118.700 -0.001 0.000 2.473 194 N HA 0.529 5.269 4.740 -0.000 0.000 0.291 194 N C -0.618 174.986 175.510 0.158 0.000 1.083 194 N CA -0.289 52.789 53.050 0.046 0.000 0.951 194 N CB 2.034 40.536 38.487 0.024 0.000 1.164 194 N HN 0.581 nan 8.380 nan 0.000 0.480 195 S N 1.733 117.510 115.700 0.130 0.000 2.521 195 S HA 0.627 5.097 4.470 -0.000 0.000 0.295 195 S C -0.519 174.052 174.600 -0.049 0.000 1.098 195 S CA -0.734 57.511 58.200 0.077 0.000 0.999 195 S CB 1.842 65.264 63.200 0.371 0.000 1.034 195 S HN 0.533 nan 8.310 nan 0.000 0.483 196 M N 3.094 122.568 119.600 -0.211 0.000 2.603 196 M HA 0.587 5.067 4.480 -0.000 0.000 0.275 196 M C -2.337 173.785 176.300 -0.296 0.000 1.226 196 M CA -0.625 54.568 55.300 -0.177 0.000 0.870 196 M CB 1.884 34.410 32.600 -0.123 0.000 1.716 196 M HN 0.556 nan 8.290 nan 0.000 0.482 197 V N 2.882 122.596 119.914 -0.334 0.000 2.531 197 V HA 0.892 5.012 4.120 -0.000 0.000 0.301 197 V C -0.886 175.064 176.094 -0.241 0.000 1.034 197 V CA -0.240 61.738 62.300 -0.537 0.000 0.865 197 V CB 1.586 32.676 31.823 -1.222 0.000 0.995 197 V HN 1.014 nan 8.190 nan 0.000 0.424 198 A N 7.059 129.765 122.820 -0.190 0.000 2.260 198 A HA 0.827 5.147 4.320 -0.000 0.000 0.314 198 A C -1.022 176.536 177.584 -0.043 0.000 1.257 198 A CA -0.422 51.552 52.037 -0.106 0.000 0.871 198 A CB 0.459 19.410 19.000 -0.083 0.000 1.166 198 A HN 1.396 nan 8.150 nan 0.000 0.522 199 Y N 0.473 120.700 120.300 -0.122 0.000 2.425 199 Y HA 0.678 5.228 4.550 -0.000 0.000 0.344 199 Y C -0.229 175.652 175.900 -0.032 0.000 0.969 199 Y CA -1.255 56.797 58.100 -0.079 0.000 1.052 199 Y CB 1.364 39.770 38.460 -0.091 0.000 1.215 199 Y HN 0.598 nan 8.280 nan 0.000 0.451 200 K N 4.098 124.529 120.400 0.051 0.000 2.322 200 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 200 K C -0.632 175.997 176.600 0.048 0.000 1.042 200 K CA -0.548 55.738 56.287 -0.002 0.000 0.958 200 K CB 0.478 33.003 32.500 0.042 0.000 0.984 200 K HN 0.731 nan 8.250 nan 0.000 0.473 201 I N 7.095 127.651 120.570 -0.024 0.000 2.452 201 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 201 I C -1.770 174.376 176.117 0.048 0.000 1.079 201 I CA -2.467 58.853 61.300 0.034 0.000 1.387 201 I CB 0.171 38.164 38.000 -0.012 0.000 1.404 201 I HN 0.576 nan 8.210 nan 0.000 0.522 202 P HA 0.165 nan 4.420 nan 0.000 0.274 202 P C -0.330 176.993 177.300 0.037 0.000 1.260 202 P CA -0.326 62.807 63.100 0.054 0.000 0.793 202 P CB 0.835 32.571 31.700 0.060 0.000 1.048 203 V N 0.280 120.212 119.914 0.031 0.000 2.834 203 V HA 0.396 4.516 4.120 -0.000 0.000 0.313 203 V C -0.037 176.070 176.094 0.022 0.000 1.060 203 V CA -0.812 61.502 62.300 0.023 0.000 0.989 203 V CB 1.244 33.078 31.823 0.018 0.000 1.041 203 V HN 0.295 nan 8.190 nan 0.000 0.459 204 N N 4.107 122.817 118.700 0.018 0.000 2.968 204 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 204 N C -0.806 174.712 175.510 0.014 0.000 1.174 204 N CA -0.098 52.962 53.050 0.017 0.000 1.096 204 N CB -0.249 38.247 38.487 0.014 0.000 1.403 204 N HN 0.938 nan 8.380 nan 0.000 0.522 205 D N 0.000 120.409 120.400 0.015 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 54.008 54.000 0.013 0.000 0.868 205 D CB 0.000 40.808 40.800 0.014 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683