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 3ddl_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELPTLTPGQY SLVFNMFSFT VATMTASFVF FVLARNNVAP KYRISMMVSA DATA SEQUENCE LVVFIAGYHY FRITSSWEAA YALQNGMYQP TGELFNDAYR YVDWLLTVPL DATA SEQUENCE LTVELVLVMG LPKNERGPLA AKLGFLAALM IVLGYPGEVS ENAALFGTRG DATA SEQUENCE LWGFLSTIPF VWILYILFTQ LGDTIQRQSS RVSTLLGNAR LLLLATWGFY DATA SEQUENCE PIAYMIPMXX XXXXPSNTPG TIVALQVGYT IADVLAKAGY GVLIYNIAKA DATA SEQUENCE KSEEEGFN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.004 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 5 L N 3.222 124.438 121.223 -0.012 0.000 2.543 5 L HA 0.152 4.492 4.340 0.000 0.000 0.285 5 L C -1.715 175.185 176.870 0.049 0.000 1.236 5 L CA -0.632 54.223 54.840 0.026 0.000 0.871 5 L CB -0.059 41.960 42.059 -0.067 0.000 1.121 5 L HN 0.417 nan 8.230 nan 0.000 0.501 6 P HA 0.063 nan 4.420 nan 0.000 0.276 6 P C -0.568 176.881 177.300 0.247 0.000 1.244 6 P CA -0.577 62.611 63.100 0.147 0.000 0.801 6 P CB 0.598 32.374 31.700 0.126 0.000 1.006 7 T N 1.217 115.879 114.554 0.179 0.000 2.930 7 T HA 0.317 4.667 4.350 0.000 0.000 0.306 7 T C -0.103 174.676 174.700 0.131 0.000 1.045 7 T CA -0.091 62.125 62.100 0.193 0.000 1.134 7 T CB -0.544 68.384 68.868 0.099 0.000 0.961 7 T HN 0.186 nan 8.240 nan 0.000 0.545 8 L N 3.801 125.062 121.223 0.062 0.000 2.341 8 L HA 0.516 4.856 4.340 0.000 0.000 0.267 8 L C 0.965 177.873 176.870 0.063 0.000 1.009 8 L CA -1.324 53.517 54.840 0.001 0.000 0.819 8 L CB 2.319 44.274 42.059 -0.172 0.000 1.323 8 L HN 0.783 nan 8.230 nan 0.000 0.425 9 T N -2.259 112.333 114.554 0.065 0.000 2.828 9 T HA 0.218 4.568 4.350 0.000 0.000 0.290 9 T C -2.039 172.756 174.700 0.158 0.000 1.019 9 T CA -1.411 60.744 62.100 0.090 0.000 1.031 9 T CB 1.133 70.034 68.868 0.055 0.000 1.001 9 T HN 0.331 nan 8.240 nan 0.000 0.531 10 P HA 0.029 nan 4.420 nan 0.000 0.218 10 P C 1.786 179.162 177.300 0.126 0.000 1.148 10 P CA 1.193 64.461 63.100 0.280 0.000 0.822 10 P CB -0.390 31.451 31.700 0.236 0.000 0.784 11 G N -0.259 108.587 108.800 0.076 0.000 2.418 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 11 G C 1.489 176.388 174.900 -0.002 0.000 1.158 11 G CA 0.593 45.711 45.100 0.030 0.000 0.771 11 G HN 0.306 nan 8.290 nan 0.000 0.545 12 Q N -1.052 118.752 119.800 0.007 0.000 2.083 12 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 12 Q C 2.244 178.226 176.000 -0.030 0.000 0.969 12 Q CA 1.209 57.004 55.803 -0.013 0.000 0.838 12 Q CB -0.310 28.437 28.738 0.015 0.000 0.900 12 Q HN 0.621 nan 8.270 nan 0.000 0.436 13 Y N 1.243 121.434 120.300 -0.182 0.000 2.145 13 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 13 Y C 2.337 178.164 175.900 -0.121 0.000 1.145 13 Y CA 1.797 59.731 58.100 -0.277 0.000 1.148 13 Y CB -0.180 37.688 38.460 -0.987 0.000 0.981 13 Y HN -0.045 nan 8.280 nan 0.000 0.507 14 S N 0.445 116.056 115.700 -0.148 0.000 2.383 14 S HA -0.153 4.317 4.470 0.000 0.000 0.227 14 S C 1.863 176.385 174.600 -0.129 0.000 1.026 14 S CA 1.178 59.328 58.200 -0.084 0.000 0.981 14 S CB -0.677 62.550 63.200 0.045 0.000 0.818 14 S HN 0.490 nan 8.310 nan 0.000 0.472 15 L N 2.015 123.143 121.223 -0.158 0.000 2.012 15 L HA -0.054 4.287 4.340 0.000 0.000 0.210 15 L C 2.124 178.779 176.870 -0.359 0.000 1.073 15 L CA 1.707 56.425 54.840 -0.204 0.000 0.748 15 L CB -0.751 41.205 42.059 -0.171 0.000 0.891 15 L HN 0.133 nan 8.230 nan 0.000 0.431 16 V N -0.670 118.933 119.914 -0.517 0.000 2.307 16 V HA -0.271 3.850 4.120 0.000 0.000 0.245 16 V C 2.320 177.699 176.094 -1.191 0.000 1.045 16 V CA 1.963 63.650 62.300 -1.021 0.000 1.024 16 V CB -0.931 30.042 31.823 -1.417 0.000 0.651 16 V HN 0.535 nan 8.190 nan 0.000 0.449 17 F N 1.738 121.141 119.950 -0.911 0.000 2.095 17 F HA -0.198 4.329 4.527 0.000 0.000 0.298 17 F C 2.370 178.009 175.800 -0.268 0.000 1.104 17 F CA 2.005 59.678 58.000 -0.545 0.000 1.232 17 F CB -0.429 38.302 39.000 -0.448 0.000 0.987 17 F HN 0.156 nan 8.300 nan 0.000 0.475 18 N N 0.147 118.676 118.700 -0.284 0.000 2.244 18 N HA -0.188 4.552 4.740 0.000 0.000 0.183 18 N C 1.874 177.260 175.510 -0.206 0.000 1.016 18 N CA 1.515 54.432 53.050 -0.222 0.000 0.866 18 N CB -0.341 38.102 38.487 -0.073 0.000 0.980 18 N HN 0.367 nan 8.380 nan 0.000 0.430 19 M N 0.412 119.840 119.600 -0.287 0.000 2.086 19 M HA -0.065 4.415 4.480 0.000 0.000 0.261 19 M C 1.386 177.687 176.300 0.002 0.000 1.067 19 M CA 1.397 56.585 55.300 -0.187 0.000 1.116 19 M CB -0.410 32.005 32.600 -0.310 0.000 1.348 19 M HN -0.090 nan 8.290 nan 0.000 0.407 20 F N 0.056 119.890 119.950 -0.193 0.000 2.102 20 F HA -0.124 4.403 4.527 0.000 0.000 0.298 20 F C 2.624 178.336 175.800 -0.146 0.000 1.105 20 F CA 1.429 59.365 58.000 -0.107 0.000 1.239 20 F CB -1.739 37.160 39.000 -0.168 0.000 0.991 20 F HN 0.181 nan 8.300 nan 0.000 0.474 21 S N 0.144 115.777 115.700 -0.113 0.000 2.370 21 S HA -0.227 4.243 4.470 0.000 0.000 0.226 21 S C 1.928 176.509 174.600 -0.032 0.000 1.033 21 S CA 1.273 59.378 58.200 -0.158 0.000 1.011 21 S CB -0.907 62.083 63.200 -0.350 0.000 0.852 21 S HN 0.411 nan 8.310 nan 0.000 0.457 22 F N 2.679 122.548 119.950 -0.135 0.000 2.134 22 F HA -0.148 4.379 4.527 0.000 0.000 0.299 22 F C 2.302 178.039 175.800 -0.105 0.000 1.097 22 F CA 1.571 59.508 58.000 -0.104 0.000 1.264 22 F CB -0.892 38.043 39.000 -0.108 0.000 1.001 22 F HN 0.083 nan 8.300 nan 0.000 0.479 23 T N 0.124 114.606 114.554 -0.119 0.000 2.821 23 T HA -0.123 4.227 4.350 0.000 0.000 0.267 23 T C 2.171 176.698 174.700 -0.288 0.000 1.046 23 T CA 1.439 63.349 62.100 -0.316 0.000 1.139 23 T CB -0.556 68.050 68.868 -0.436 0.000 0.871 23 T HN 0.147 nan 8.240 nan 0.000 0.454 24 V N 1.709 121.539 119.914 -0.141 0.000 2.343 24 V HA -0.165 3.956 4.120 0.000 0.000 0.247 24 V C 2.874 178.897 176.094 -0.119 0.000 1.051 24 V CA 1.741 64.002 62.300 -0.065 0.000 1.036 24 V CB -1.131 30.707 31.823 0.025 0.000 0.654 24 V HN 0.524 nan 8.190 nan 0.000 0.451 25 A N -0.496 122.224 122.820 -0.167 0.000 1.898 25 A HA -0.203 4.118 4.320 0.000 0.000 0.216 25 A C 2.396 179.833 177.584 -0.245 0.000 1.181 25 A CA 2.415 54.346 52.037 -0.176 0.000 0.620 25 A CB -0.897 18.003 19.000 -0.167 0.000 0.819 25 A HN 0.497 nan 8.150 nan 0.000 0.442 26 T N 0.067 114.367 114.554 -0.422 0.000 2.777 26 T HA -0.108 4.242 4.350 0.000 0.000 0.266 26 T C 1.973 176.553 174.700 -0.199 0.000 1.040 26 T CA 1.569 63.422 62.100 -0.412 0.000 1.141 26 T CB -0.238 68.226 68.868 -0.672 0.000 0.868 26 T HN 0.272 nan 8.240 nan 0.000 0.444 27 M N 1.287 120.796 119.600 -0.152 0.000 2.159 27 M HA -0.043 4.437 4.480 0.000 0.000 0.263 27 M C 2.495 178.821 176.300 0.043 0.000 1.063 27 M CA 1.396 56.684 55.300 -0.019 0.000 1.110 27 M CB -1.769 30.823 32.600 -0.014 0.000 1.374 27 M HN 0.224 nan 8.290 nan 0.000 0.411 28 T N 1.209 115.758 114.554 -0.008 0.000 2.746 28 T HA -0.048 4.302 4.350 0.000 0.000 0.267 28 T C 1.936 176.697 174.700 0.103 0.000 1.039 28 T CA 1.611 63.745 62.100 0.057 0.000 1.142 28 T CB -0.293 68.574 68.868 -0.003 0.000 0.866 28 T HN 0.482 nan 8.240 nan 0.000 0.444 29 A N 1.392 124.211 122.820 -0.002 0.000 1.902 29 A HA -0.095 4.225 4.320 0.000 0.000 0.217 29 A C 2.605 180.161 177.584 -0.047 0.000 1.181 29 A CA 1.949 53.964 52.037 -0.037 0.000 0.623 29 A CB -0.856 18.076 19.000 -0.114 0.000 0.818 29 A HN 0.446 nan 8.150 nan 0.000 0.443 30 S N -1.029 114.636 115.700 -0.059 0.000 2.382 30 S HA -0.128 4.342 4.470 0.000 0.000 0.228 30 S C 1.649 176.224 174.600 -0.041 0.000 1.027 30 S CA 1.410 59.505 58.200 -0.175 0.000 0.991 30 S CB -0.516 62.700 63.200 0.027 0.000 0.823 30 S HN 0.633 nan 8.310 nan 0.000 0.469 31 F N 3.263 123.259 119.950 0.078 0.000 2.069 31 F HA -0.180 4.347 4.527 0.000 0.000 0.298 31 F C 2.316 178.171 175.800 0.092 0.000 1.113 31 F CA 1.570 59.679 58.000 0.183 0.000 1.214 31 F CB -0.780 38.352 39.000 0.219 0.000 0.978 31 F HN 0.096 nan 8.300 nan 0.000 0.474 32 V N -1.013 118.884 119.914 -0.028 0.000 2.343 32 V HA -0.237 3.883 4.120 0.000 0.000 0.247 32 V C 2.328 178.309 176.094 -0.188 0.000 1.051 32 V CA 1.904 64.104 62.300 -0.166 0.000 1.036 32 V CB -1.779 30.036 31.823 -0.012 0.000 0.654 32 V HN 0.411 nan 8.190 nan 0.000 0.451 33 F N 1.509 121.263 119.950 -0.326 0.000 2.095 33 F HA -0.078 4.449 4.527 0.000 0.000 0.298 33 F C 1.980 177.520 175.800 -0.434 0.000 1.104 33 F CA 1.756 59.500 58.000 -0.427 0.000 1.232 33 F CB -0.578 38.072 39.000 -0.583 0.000 0.987 33 F HN 0.183 nan 8.300 nan 0.000 0.475 34 F N -0.261 119.497 119.950 -0.321 0.000 2.234 34 F HA -0.109 4.418 4.527 0.000 0.000 0.299 34 F C 2.424 177.981 175.800 -0.405 0.000 1.087 34 F CA 1.035 58.784 58.000 -0.418 0.000 1.340 34 F CB -1.482 37.431 39.000 -0.145 0.000 1.031 34 F HN -0.168 nan 8.300 nan 0.000 0.500 35 V N -0.401 119.346 119.914 -0.279 0.000 2.270 35 V HA -0.252 3.868 4.120 0.000 0.000 0.245 35 V C 2.399 178.332 176.094 -0.267 0.000 1.043 35 V CA 1.378 63.480 62.300 -0.329 0.000 1.014 35 V CB -0.674 30.815 31.823 -0.556 0.000 0.645 35 V HN 0.180 nan 8.190 nan 0.000 0.447 36 L N 0.375 121.423 121.223 -0.293 0.000 2.131 36 L HA -0.104 4.236 4.340 0.000 0.000 0.210 36 L C 2.390 179.091 176.870 -0.281 0.000 1.092 36 L CA 2.101 56.797 54.840 -0.240 0.000 0.759 36 L CB -0.815 41.122 42.059 -0.203 0.000 0.903 36 L HN 0.304 nan 8.230 nan 0.000 0.435 37 A N -1.406 121.139 122.820 -0.458 0.000 2.168 37 A HA -0.147 4.173 4.320 0.000 0.000 0.215 37 A C 2.349 179.833 177.584 -0.167 0.000 1.152 37 A CA 0.813 52.565 52.037 -0.474 0.000 0.716 37 A CB -0.553 17.805 19.000 -1.071 0.000 0.794 37 A HN 0.352 nan 8.150 nan 0.000 0.465 38 R N 0.550 120.965 120.500 -0.141 0.000 2.113 38 R HA -0.205 4.135 4.340 0.000 0.000 0.244 38 R C 1.155 177.434 176.300 -0.034 0.000 1.142 38 R CA 2.263 58.323 56.100 -0.067 0.000 0.953 38 R CB -0.362 29.886 30.300 -0.086 0.000 0.860 38 R HN 0.736 nan 8.270 nan 0.000 0.438 39 N N -0.140 118.532 118.700 -0.047 0.000 2.383 39 N HA -0.004 4.736 4.740 0.000 0.000 0.192 39 N C 0.004 175.516 175.510 0.005 0.000 1.141 39 N CA -0.159 52.875 53.050 -0.026 0.000 0.851 39 N CB 0.303 38.769 38.487 -0.035 0.000 0.976 39 N HN 0.232 nan 8.380 nan 0.000 0.465 40 N N 0.583 119.306 118.700 0.038 0.000 2.230 40 N HA 0.038 4.778 4.740 0.000 0.000 0.202 40 N C -0.182 175.384 175.510 0.094 0.000 1.119 40 N CA 0.205 53.307 53.050 0.087 0.000 0.851 40 N CB 0.793 39.376 38.487 0.160 0.000 0.990 40 N HN 0.092 nan 8.380 nan 0.000 0.497 41 V N -3.177 116.782 119.914 0.075 0.000 3.040 41 V HA 0.890 5.010 4.120 0.000 0.000 0.312 41 V C 0.136 176.251 176.094 0.034 0.000 1.115 41 V CA -1.585 60.758 62.300 0.071 0.000 0.998 41 V CB 1.300 33.181 31.823 0.096 0.000 1.042 41 V HN 0.014 nan 8.190 nan 0.000 0.433 42 A N 2.520 125.364 122.820 0.041 0.000 2.448 42 A HA 0.523 4.843 4.320 0.000 0.000 0.239 42 A C -1.272 176.159 177.584 -0.255 0.000 1.080 42 A CA -0.410 51.473 52.037 -0.256 0.000 0.779 42 A CB -0.540 18.089 19.000 -0.619 0.000 1.026 42 A HN 0.851 nan 8.150 nan 0.000 0.499 43 P HA -0.230 nan 4.420 nan 0.000 0.216 43 P C 1.078 178.205 177.300 -0.289 0.000 1.153 43 P CA 2.218 65.160 63.100 -0.264 0.000 0.858 43 P CB -0.023 31.524 31.700 -0.255 0.000 0.789 44 K N -1.677 118.448 120.400 -0.459 0.000 2.442 44 K HA -0.144 4.176 4.320 0.000 0.000 0.198 44 K C 0.774 177.018 176.600 -0.592 0.000 1.044 44 K CA 1.534 57.495 56.287 -0.542 0.000 0.948 44 K CB -0.841 31.244 32.500 -0.691 0.000 0.762 44 K HN 0.276 nan 8.250 nan 0.000 0.472 45 Y N 0.131 120.368 120.300 -0.106 0.000 2.500 45 Y HA 0.321 4.871 4.550 0.000 0.000 0.246 45 Y C 1.491 177.354 175.900 -0.062 0.000 1.146 45 Y CA -0.842 57.215 58.100 -0.073 0.000 1.230 45 Y CB 0.535 38.956 38.460 -0.065 0.000 1.214 45 Y HN -0.096 nan 8.280 nan 0.000 0.526 46 R N 0.026 120.539 120.500 0.023 0.000 2.237 46 R HA -0.107 4.233 4.340 0.000 0.000 0.219 46 R C 1.862 178.159 176.300 -0.005 0.000 1.080 46 R CA 1.100 57.204 56.100 0.005 0.000 0.995 46 R CB -0.198 30.080 30.300 -0.035 0.000 0.875 46 R HN 0.341 nan 8.270 nan 0.000 0.462 47 I N 1.048 121.612 120.570 -0.011 0.000 2.315 47 I HA -0.235 3.935 4.170 0.000 0.000 0.248 47 I C 2.098 178.214 176.117 -0.003 0.000 1.117 47 I CA 1.577 62.869 61.300 -0.014 0.000 1.404 47 I CB -0.237 37.751 38.000 -0.021 0.000 1.071 47 I HN 0.077 nan 8.210 nan 0.000 0.419 48 S N 0.140 115.851 115.700 0.019 0.000 2.402 48 S HA -0.169 4.301 4.470 0.000 0.000 0.229 48 S C 1.916 176.493 174.600 -0.039 0.000 1.021 48 S CA 1.239 59.440 58.200 0.002 0.000 0.974 48 S CB -0.593 62.621 63.200 0.023 0.000 0.800 48 S HN 0.383 nan 8.310 nan 0.000 0.484 49 M N 1.026 120.614 119.600 -0.019 0.000 2.254 49 M HA 0.174 4.654 4.480 0.000 0.000 0.265 49 M C 2.266 178.536 176.300 -0.051 0.000 1.066 49 M CA 1.182 56.455 55.300 -0.045 0.000 1.123 49 M CB -1.250 31.357 32.600 0.011 0.000 1.388 49 M HN 0.418 nan 8.290 nan 0.000 0.425 50 M N -0.814 118.768 119.600 -0.029 0.000 2.200 50 M HA -0.111 4.369 4.480 0.000 0.000 0.265 50 M C 2.150 178.453 176.300 0.004 0.000 1.066 50 M CA 0.958 56.250 55.300 -0.014 0.000 1.127 50 M CB -0.390 32.199 32.600 -0.018 0.000 1.379 50 M HN 0.003 nan 8.290 nan 0.000 0.420 51 V N -0.741 119.165 119.914 -0.013 0.000 2.358 51 V HA -0.217 3.903 4.120 0.000 0.000 0.246 51 V C 2.441 178.531 176.094 -0.008 0.000 1.047 51 V CA 2.049 64.350 62.300 0.000 0.000 1.035 51 V CB -0.563 31.259 31.823 -0.002 0.000 0.658 51 V HN 0.486 nan 8.190 nan 0.000 0.452 52 S N -0.253 115.384 115.700 -0.104 0.000 2.383 52 S HA -0.123 4.347 4.470 0.000 0.000 0.227 52 S C 2.128 176.671 174.600 -0.096 0.000 1.026 52 S CA 1.421 59.467 58.200 -0.258 0.000 0.981 52 S CB -0.246 62.521 63.200 -0.722 0.000 0.818 52 S HN 0.599 nan 8.310 nan 0.000 0.472 53 A N 1.336 124.192 122.820 0.061 0.000 1.902 53 A HA 0.014 4.334 4.320 0.000 0.000 0.217 53 A C 2.104 179.971 177.584 0.472 0.000 1.181 53 A CA 1.562 53.816 52.037 0.362 0.000 0.623 53 A CB -0.857 18.253 19.000 0.182 0.000 0.818 53 A HN 0.553 nan 8.150 nan 0.000 0.443 54 L N 0.019 121.402 121.223 0.267 0.000 2.046 54 L HA -0.113 4.227 4.340 0.000 0.000 0.208 54 L C 2.388 179.401 176.870 0.237 0.000 1.077 54 L CA 1.881 56.855 54.840 0.224 0.000 0.747 54 L CB -0.642 41.480 42.059 0.105 0.000 0.896 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 V N -0.373 119.655 119.914 0.189 0.000 2.252 55 V HA -0.300 3.820 4.120 0.000 0.000 0.249 55 V C 2.607 178.840 176.094 0.233 0.000 1.056 55 V CA 2.023 64.432 62.300 0.182 0.000 1.022 55 V CB -0.831 31.080 31.823 0.146 0.000 0.641 55 V HN 0.548 nan 8.190 nan 0.000 0.445 56 V N -2.771 117.325 119.914 0.304 0.000 2.871 56 V HA -0.119 4.002 4.120 0.000 0.000 0.256 56 V C 2.155 178.387 176.094 0.230 0.000 1.082 56 V CA 1.634 64.117 62.300 0.305 0.000 1.105 56 V CB -1.039 31.037 31.823 0.422 0.000 0.713 56 V HN 0.417 nan 8.190 nan 0.000 0.473 57 F N 1.365 121.377 119.950 0.103 0.000 2.084 57 F HA -0.016 4.512 4.527 0.000 0.000 0.296 57 F C 2.086 177.835 175.800 -0.084 0.000 1.111 57 F CA 2.115 60.003 58.000 -0.186 0.000 1.224 57 F CB -0.146 38.600 39.000 -0.424 0.000 0.991 57 F HN 0.061 nan 8.300 nan 0.000 0.471 58 I N 0.312 120.974 120.570 0.154 0.000 2.264 58 I HA -0.337 3.833 4.170 0.000 0.000 0.248 58 I C 2.597 178.737 176.117 0.039 0.000 1.111 58 I CA 1.300 62.633 61.300 0.056 0.000 1.382 58 I CB -0.882 37.203 38.000 0.143 0.000 1.060 58 I HN 0.278 nan 8.210 nan 0.000 0.418 59 A N 0.711 123.617 122.820 0.144 0.000 1.929 59 A HA -0.010 4.310 4.320 0.000 0.000 0.216 59 A C 2.423 180.126 177.584 0.198 0.000 1.176 59 A CA 1.456 53.644 52.037 0.252 0.000 0.628 59 A CB -1.202 17.961 19.000 0.271 0.000 0.816 59 A HN 0.438 nan 8.150 nan 0.000 0.444 60 G N -1.125 107.689 108.800 0.024 0.000 2.459 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 60 G C 1.553 176.407 174.900 -0.076 0.000 1.183 60 G CA 1.329 46.395 45.100 -0.056 0.000 0.776 60 G HN 0.576 nan 8.290 nan 0.000 0.552 61 Y N 1.160 121.238 120.300 -0.370 0.000 2.128 61 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 61 Y C 2.753 178.554 175.900 -0.165 0.000 1.154 61 Y CA 2.399 60.291 58.100 -0.346 0.000 1.149 61 Y CB -0.665 37.471 38.460 -0.540 0.000 0.976 61 Y HN 0.458 nan 8.280 nan 0.000 0.505 62 H N -2.434 116.523 119.070 -0.187 0.000 2.387 62 H HA -0.174 4.382 4.556 0.000 0.000 0.299 62 H C 1.742 176.782 175.328 -0.480 0.000 1.090 62 H CA 1.667 57.494 56.048 -0.367 0.000 1.332 62 H CB -0.290 29.382 29.762 -0.151 0.000 1.386 62 H HN 0.373 nan 8.280 nan 0.000 0.516 63 Y N -0.792 119.419 120.300 -0.149 0.000 2.439 63 Y HA -0.193 4.358 4.550 0.000 0.000 0.292 63 Y C 2.139 177.882 175.900 -0.262 0.000 1.130 63 Y CA 0.817 58.785 58.100 -0.219 0.000 1.254 63 Y CB -0.118 38.270 38.460 -0.120 0.000 1.000 63 Y HN 0.220 nan 8.280 nan 0.000 0.554 64 F N 0.680 120.485 119.950 -0.241 0.000 2.146 64 F HA -0.174 4.353 4.527 0.000 0.000 0.298 64 F C 2.153 177.737 175.800 -0.361 0.000 1.096 64 F CA 1.366 59.212 58.000 -0.257 0.000 1.275 64 F CB -0.173 38.657 39.000 -0.284 0.000 1.008 64 F HN -0.212 nan 8.300 nan 0.000 0.480 65 R N 0.827 120.861 120.500 -0.778 0.000 2.075 65 R HA -0.092 4.248 4.340 0.000 0.000 0.232 65 R C 2.398 178.182 176.300 -0.860 0.000 1.126 65 R CA 1.724 57.200 56.100 -1.040 0.000 0.963 65 R CB -1.175 28.159 30.300 -1.609 0.000 0.858 65 R HN 0.417 nan 8.270 nan 0.000 0.435 66 I N 0.456 120.582 120.570 -0.740 0.000 2.226 66 I HA -0.249 3.921 4.170 0.000 0.000 0.245 66 I C 2.039 178.010 176.117 -0.244 0.000 1.100 66 I CA 1.481 62.483 61.300 -0.496 0.000 1.374 66 I CB -0.522 37.006 38.000 -0.787 0.000 1.057 66 I HN 0.142 nan 8.210 nan 0.000 0.413 67 T N 0.175 114.562 114.554 -0.277 0.000 2.708 67 T HA -0.165 4.185 4.350 0.000 0.000 0.266 67 T C 2.130 176.939 174.700 0.181 0.000 1.037 67 T CA 1.843 63.977 62.100 0.056 0.000 1.146 67 T CB -0.245 68.613 68.868 -0.017 0.000 0.865 67 T HN 0.290 nan 8.240 nan 0.000 0.435 68 S N 1.289 116.913 115.700 -0.128 0.000 2.359 68 S HA -0.162 4.308 4.470 0.000 0.000 0.223 68 S C 2.378 177.043 174.600 0.108 0.000 1.039 68 S CA 1.477 59.622 58.200 -0.091 0.000 1.042 68 S CB -0.696 62.269 63.200 -0.391 0.000 0.915 68 S HN 0.534 nan 8.310 nan 0.000 0.439 69 S N 0.332 116.103 115.700 0.118 0.000 2.383 69 S HA -0.150 4.320 4.470 0.000 0.000 0.229 69 S C 1.524 176.448 174.600 0.540 0.000 1.030 69 S CA 1.260 59.639 58.200 0.299 0.000 1.002 69 S CB -0.481 62.904 63.200 0.308 0.000 0.829 69 S HN 0.763 nan 8.310 nan 0.000 0.467 70 W N 1.878 123.440 121.300 0.437 0.000 2.379 70 W HA -0.114 4.546 4.660 0.000 0.000 0.307 70 W C 2.060 178.821 176.519 0.404 0.000 1.200 70 W CA 1.652 59.205 57.345 0.346 0.000 1.297 70 W CB -0.561 29.118 29.460 0.365 0.000 1.140 70 W HN 0.521 nan 8.180 nan 0.000 0.507 71 E N 0.512 121.017 120.200 0.508 0.000 2.077 71 E HA -0.181 4.169 4.350 0.000 0.000 0.193 71 E C 2.245 178.966 176.600 0.202 0.000 0.989 71 E CA 1.652 58.280 56.400 0.379 0.000 0.800 71 E CB -0.405 29.524 29.700 0.381 0.000 0.746 71 E HN 0.135 nan 8.360 nan 0.000 0.452 72 A N 0.506 123.426 122.820 0.167 0.000 2.119 72 A HA 0.084 4.404 4.320 0.000 0.000 0.217 72 A C 2.099 179.702 177.584 0.031 0.000 1.153 72 A CA 1.171 53.261 52.037 0.088 0.000 0.692 72 A CB -0.305 18.744 19.000 0.082 0.000 0.799 72 A HN 0.358 nan 8.150 nan 0.000 0.458 73 A N -2.129 120.694 122.820 0.006 0.000 2.251 73 A HA 0.462 4.782 4.320 0.000 0.000 0.209 73 A C 0.159 177.483 177.584 -0.435 0.000 1.187 73 A CA 0.316 52.234 52.037 -0.197 0.000 0.823 73 A CB -0.134 18.729 19.000 -0.228 0.000 0.846 73 A HN 0.424 nan 8.150 nan 0.000 0.486 74 Y N -2.404 117.821 120.300 -0.125 0.000 2.588 74 Y HA 0.610 5.160 4.550 0.000 0.000 0.343 74 Y C -0.071 175.758 175.900 -0.117 0.000 1.065 74 Y CA -0.715 57.302 58.100 -0.138 0.000 1.038 74 Y CB 1.893 40.231 38.460 -0.202 0.000 1.297 74 Y HN 0.100 nan 8.280 nan 0.000 0.467 75 A N 1.831 124.683 122.820 0.054 0.000 2.455 75 A HA 0.650 4.970 4.320 0.000 0.000 0.300 75 A C -2.139 175.250 177.584 -0.324 0.000 1.040 75 A CA -0.690 51.285 52.037 -0.104 0.000 0.697 75 A CB 1.291 20.237 19.000 -0.089 0.000 1.265 75 A HN 0.656 nan 8.150 nan 0.000 0.407 76 L N 1.655 122.545 121.223 -0.555 0.000 2.369 76 L HA 0.440 4.780 4.340 0.000 0.000 0.279 76 L C -0.135 176.475 176.870 -0.434 0.000 1.108 76 L CA 1.054 55.373 54.840 -0.868 0.000 0.852 76 L CB 0.233 41.756 42.059 -0.893 0.000 1.169 76 L HN 0.689 nan 8.230 nan 0.000 0.452 77 Q N 5.277 124.860 119.800 -0.361 0.000 2.337 77 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 77 Q C -0.669 175.227 176.000 -0.173 0.000 0.982 77 Q CA -0.666 55.011 55.803 -0.209 0.000 0.734 77 Q CB 1.211 29.860 28.738 -0.147 0.000 1.272 77 Q HN 0.660 nan 8.270 nan 0.000 0.461 78 N N 1.552 120.165 118.700 -0.145 0.000 2.746 78 N HA -0.192 4.548 4.740 0.000 0.000 0.250 78 N C 0.439 175.885 175.510 -0.108 0.000 1.055 78 N CA 1.274 54.261 53.050 -0.106 0.000 0.699 78 N CB -0.917 37.524 38.487 -0.077 0.000 0.919 78 N HN 1.166 nan 8.380 nan 0.000 0.548 79 G N -1.172 107.545 108.800 -0.137 0.000 2.187 79 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 79 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 79 G C 0.007 174.844 174.900 -0.105 0.000 1.000 79 G CA 1.015 46.049 45.100 -0.110 0.000 0.718 79 G HN 0.395 nan 8.290 nan 0.000 0.519 80 M N -1.278 118.216 119.600 -0.176 0.000 2.433 80 M HA 0.426 4.906 4.480 0.000 0.000 0.290 80 M C -1.033 175.105 176.300 -0.269 0.000 1.173 80 M CA -1.319 53.908 55.300 -0.122 0.000 0.905 80 M CB 1.778 34.343 32.600 -0.058 0.000 1.692 80 M HN 0.038 nan 8.290 nan 0.000 0.462 81 Y N 2.206 122.415 120.300 -0.152 0.000 2.477 81 Y HA 0.292 4.842 4.550 0.000 0.000 0.349 81 Y C 0.497 176.397 175.900 -0.000 0.000 0.977 81 Y CA -0.102 57.867 58.100 -0.218 0.000 1.214 81 Y CB 0.721 38.869 38.460 -0.519 0.000 1.124 81 Y HN 0.372 nan 8.280 nan 0.000 0.521 82 Q N 5.257 125.114 119.800 0.095 0.000 2.230 82 Q HA 0.342 4.683 4.340 0.000 0.000 0.253 82 Q C -2.474 173.605 176.000 0.132 0.000 0.919 82 Q CA -2.435 53.443 55.803 0.125 0.000 0.908 82 Q CB 1.336 30.076 28.738 0.002 0.000 1.245 82 Q HN 0.388 nan 8.270 nan 0.000 0.437 83 P HA -0.007 nan 4.420 nan 0.000 0.264 83 P C 0.197 177.401 177.300 -0.161 0.000 1.183 83 P CA 0.498 63.440 63.100 -0.263 0.000 0.763 83 P CB 0.530 32.108 31.700 -0.203 0.000 0.807 84 T N 1.167 115.606 114.554 -0.192 0.000 3.081 84 T HA 0.221 4.571 4.350 0.000 0.000 0.250 84 T C 1.445 176.092 174.700 -0.089 0.000 1.100 84 T CA 0.669 62.705 62.100 -0.108 0.000 1.038 84 T CB -0.228 68.589 68.868 -0.084 0.000 0.962 84 T HN 0.685 nan 8.240 nan 0.000 0.516 85 G N 1.557 110.292 108.800 -0.109 0.000 2.308 85 G HA2 -0.197 3.764 3.960 0.000 0.000 0.221 85 G HA3 -0.197 3.764 3.960 0.000 0.000 0.221 85 G C -0.017 174.844 174.900 -0.066 0.000 1.032 85 G CA -0.507 44.548 45.100 -0.075 0.000 0.623 85 G HN 0.429 nan 8.290 nan 0.000 0.506 86 E N 1.332 121.493 120.200 -0.065 0.000 2.414 86 E HA 0.390 4.740 4.350 0.000 0.000 0.263 86 E C 0.945 177.526 176.600 -0.033 0.000 1.000 86 E CA -0.041 56.338 56.400 -0.035 0.000 0.914 86 E CB 0.643 30.334 29.700 -0.015 0.000 0.948 86 E HN 0.544 nan 8.360 nan 0.000 0.444 87 L N 2.954 124.175 121.223 -0.004 0.000 2.397 87 L HA 0.188 4.528 4.340 0.000 0.000 0.271 87 L C 0.456 177.387 176.870 0.101 0.000 1.148 87 L CA -0.506 54.345 54.840 0.018 0.000 0.825 87 L CB 0.095 42.145 42.059 -0.015 0.000 1.117 87 L HN 0.365 nan 8.230 nan 0.000 0.456 88 F N 3.458 123.409 119.950 0.002 0.000 2.404 88 F HA 0.289 4.816 4.527 0.000 0.000 0.358 88 F C 0.290 176.136 175.800 0.077 0.000 1.120 88 F CA -0.879 57.178 58.000 0.095 0.000 1.144 88 F CB 0.419 39.532 39.000 0.189 0.000 1.133 88 F HN 0.400 nan 8.300 nan 0.000 0.495 89 N N 5.305 123.708 118.700 -0.494 0.000 2.401 89 N HA 0.042 4.782 4.740 0.000 0.000 0.255 89 N C 0.395 175.446 175.510 -0.764 0.000 1.110 89 N CA 0.239 52.971 53.050 -0.531 0.000 0.949 89 N CB 0.450 38.693 38.487 -0.407 0.000 1.110 89 N HN 0.678 nan 8.380 nan 0.000 0.490 90 D N 2.449 122.488 120.400 -0.603 0.000 2.348 90 D HA 0.056 4.696 4.640 0.000 0.000 0.211 90 D C 1.229 177.269 176.300 -0.434 0.000 0.998 90 D CA 0.204 53.915 54.000 -0.481 0.000 0.873 90 D CB 0.476 41.108 40.800 -0.280 0.000 0.925 90 D HN 0.668 nan 8.370 nan 0.000 0.524 91 A N 0.154 122.698 122.820 -0.461 0.000 2.019 91 A HA -0.193 4.127 4.320 0.000 0.000 0.219 91 A C 1.674 178.994 177.584 -0.440 0.000 1.164 91 A CA 0.903 52.689 52.037 -0.418 0.000 0.644 91 A CB -0.741 18.010 19.000 -0.415 0.000 0.805 91 A HN 0.196 nan 8.150 nan 0.000 0.449 92 Y N -0.256 119.793 120.300 -0.417 0.000 2.165 92 Y HA -0.227 4.324 4.550 0.000 0.000 0.286 92 Y C 2.553 178.040 175.900 -0.689 0.000 1.155 92 Y CA 1.849 59.641 58.100 -0.514 0.000 1.164 92 Y CB -0.448 37.744 38.460 -0.446 0.000 0.978 92 Y HN 0.319 nan 8.280 nan 0.000 0.513 93 R N -1.004 119.194 120.500 -0.503 0.000 2.075 93 R HA -0.216 4.125 4.340 0.000 0.000 0.232 93 R C 2.199 177.863 176.300 -1.061 0.000 1.126 93 R CA 1.396 57.081 56.100 -0.691 0.000 0.963 93 R CB -0.672 29.245 30.300 -0.638 0.000 0.858 93 R HN 0.423 nan 8.270 nan 0.000 0.435 94 Y N 0.576 120.251 120.300 -1.041 0.000 2.181 94 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 94 Y C 1.933 177.510 175.900 -0.539 0.000 1.146 94 Y CA 1.686 59.213 58.100 -0.956 0.000 1.164 94 Y CB -0.169 37.932 38.460 -0.599 0.000 0.982 94 Y HN -0.152 nan 8.280 nan 0.000 0.515 95 V N 0.355 120.029 119.914 -0.400 0.000 2.515 95 V HA -0.270 3.850 4.120 0.000 0.000 0.250 95 V C 1.924 177.806 176.094 -0.353 0.000 1.058 95 V CA 2.174 64.276 62.300 -0.329 0.000 1.064 95 V CB -0.713 30.954 31.823 -0.260 0.000 0.675 95 V HN 0.407 nan 8.190 nan 0.000 0.461 96 D N -0.940 119.158 120.400 -0.505 0.000 2.117 96 D HA -0.188 4.452 4.640 0.000 0.000 0.197 96 D C 1.926 178.227 176.300 0.002 0.000 0.987 96 D CA 1.308 55.221 54.000 -0.146 0.000 0.829 96 D CB -0.085 40.672 40.800 -0.071 0.000 0.961 96 D HN 0.461 nan 8.370 nan 0.000 0.460 97 W N 0.558 121.653 121.300 -0.341 0.000 2.355 97 W HA -0.054 4.606 4.660 0.000 0.000 0.309 97 W C 2.175 178.451 176.519 -0.405 0.000 1.206 97 W CA 0.138 57.225 57.345 -0.430 0.000 1.284 97 W CB -1.570 27.540 29.460 -0.584 0.000 1.145 97 W HN 0.128 nan 8.180 nan 0.000 0.502 98 L N 0.424 121.511 121.223 -0.227 0.000 2.043 98 L HA -0.197 4.143 4.340 0.000 0.000 0.212 98 L C 2.178 178.982 176.870 -0.110 0.000 1.075 98 L CA 1.982 56.695 54.840 -0.211 0.000 0.752 98 L CB -0.996 40.913 42.059 -0.251 0.000 0.891 98 L HN -0.069 nan 8.230 nan 0.000 0.432 99 L N -1.513 119.676 121.223 -0.057 0.000 2.131 99 L HA -0.067 4.273 4.340 0.000 0.000 0.206 99 L C 2.370 179.242 176.870 0.003 0.000 1.087 99 L CA 1.366 56.202 54.840 -0.006 0.000 0.767 99 L CB -1.107 40.991 42.059 0.066 0.000 0.917 99 L HN 0.471 nan 8.230 nan 0.000 0.441 100 T N -3.970 110.592 114.554 0.013 0.000 3.009 100 T HA 0.008 4.358 4.350 0.000 0.000 0.258 100 T C 1.834 176.515 174.700 -0.031 0.000 1.063 100 T CA 0.387 62.501 62.100 0.022 0.000 1.139 100 T CB -0.402 68.506 68.868 0.068 0.000 0.890 100 T HN -0.000 nan 8.240 nan 0.000 0.471 101 V N 3.017 122.853 119.914 -0.131 0.000 2.392 101 V HA -0.054 4.066 4.120 0.000 0.000 0.249 101 V C -0.294 175.802 176.094 0.003 0.000 1.059 101 V CA 1.787 63.971 62.300 -0.194 0.000 1.051 101 V CB -1.322 30.213 31.823 -0.481 0.000 0.658 101 V HN 0.408 nan 8.190 nan 0.000 0.455 102 P HA -0.089 nan 4.420 nan 0.000 0.216 102 P C 1.920 179.226 177.300 0.010 0.000 1.153 102 P CA 1.263 64.346 63.100 -0.027 0.000 0.844 102 P CB -0.027 31.593 31.700 -0.133 0.000 0.787 103 L N -1.508 119.723 121.223 0.013 0.000 2.093 103 L HA -0.143 4.197 4.340 0.000 0.000 0.208 103 L C 2.370 179.303 176.870 0.105 0.000 1.085 103 L CA 1.189 56.052 54.840 0.038 0.000 0.755 103 L CB -0.966 41.116 42.059 0.040 0.000 0.904 103 L HN -0.016 nan 8.230 nan 0.000 0.435 104 L N -0.271 121.043 121.223 0.152 0.000 2.083 104 L HA -0.199 4.142 4.340 0.000 0.000 0.209 104 L C 2.883 179.925 176.870 0.286 0.000 1.083 104 L CA 1.918 56.913 54.840 0.258 0.000 0.752 104 L CB -0.960 41.230 42.059 0.218 0.000 0.899 104 L HN 0.474 nan 8.230 nan 0.000 0.433 105 T N -3.396 111.289 114.554 0.218 0.000 2.812 105 T HA -0.098 4.252 4.350 0.000 0.000 0.264 105 T C 1.823 176.579 174.700 0.094 0.000 1.042 105 T CA 1.074 63.260 62.100 0.143 0.000 1.140 105 T CB -0.678 68.260 68.868 0.115 0.000 0.870 105 T HN 0.070 nan 8.240 nan 0.000 0.445 106 V N 1.714 121.669 119.914 0.069 0.000 2.332 106 V HA -0.167 3.953 4.120 0.000 0.000 0.248 106 V C 2.798 178.918 176.094 0.042 0.000 1.055 106 V CA 2.147 64.469 62.300 0.036 0.000 1.038 106 V CB -0.871 30.958 31.823 0.009 0.000 0.651 106 V HN 0.554 nan 8.190 nan 0.000 0.450 107 E N -0.364 119.876 120.200 0.067 0.000 2.070 107 E HA -0.286 4.064 4.350 0.000 0.000 0.197 107 E C 2.121 178.725 176.600 0.007 0.000 1.004 107 E CA 1.767 58.191 56.400 0.040 0.000 0.805 107 E CB -0.206 29.544 29.700 0.083 0.000 0.744 107 E HN 0.434 nan 8.360 nan 0.000 0.451 108 L N 0.097 121.342 121.223 0.037 0.000 2.027 108 L HA -0.138 4.202 4.340 0.000 0.000 0.206 108 L C 2.191 179.052 176.870 -0.015 0.000 1.074 108 L CA 1.311 56.140 54.840 -0.018 0.000 0.745 108 L CB -0.431 41.654 42.059 0.042 0.000 0.898 108 L HN 0.001 nan 8.230 nan 0.000 0.433 109 V N -0.017 119.903 119.914 0.009 0.000 2.332 109 V HA -0.326 3.794 4.120 0.000 0.000 0.248 109 V C 2.547 178.651 176.094 0.017 0.000 1.055 109 V CA 2.106 64.409 62.300 0.006 0.000 1.038 109 V CB -0.712 31.119 31.823 0.014 0.000 0.651 109 V HN 0.458 nan 8.190 nan 0.000 0.450 110 L N 0.431 121.670 121.223 0.026 0.000 2.362 110 L HA -0.073 4.267 4.340 0.000 0.000 0.219 110 L C 1.917 178.852 176.870 0.109 0.000 1.134 110 L CA 1.070 55.943 54.840 0.054 0.000 0.807 110 L CB -0.436 41.653 42.059 0.049 0.000 0.927 110 L HN 0.504 nan 8.230 nan 0.000 0.447 111 V N -6.096 113.847 119.914 0.049 0.000 3.528 111 V HA 0.124 4.244 4.120 0.000 0.000 0.294 111 V C 1.827 177.913 176.094 -0.013 0.000 1.404 111 V CA 0.083 62.393 62.300 0.018 0.000 1.065 111 V CB 0.303 32.055 31.823 -0.118 0.000 0.904 111 V HN 0.256 nan 8.190 nan 0.000 0.435 112 M N 1.594 121.194 119.600 0.001 0.000 2.279 112 M HA 0.178 4.658 4.480 0.000 0.000 0.264 112 M C 1.641 177.943 176.300 0.004 0.000 1.062 112 M CA 1.745 57.035 55.300 -0.017 0.000 1.099 112 M CB -0.243 32.346 32.600 -0.020 0.000 1.394 112 M HN 0.768 nan 8.290 nan 0.000 0.426 113 G N 1.496 110.325 108.800 0.049 0.000 2.204 113 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 113 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 113 G C -0.232 174.688 174.900 0.034 0.000 1.062 113 G CA -0.349 44.786 45.100 0.059 0.000 0.798 113 G HN 0.373 nan 8.290 nan 0.000 0.496 114 L N 0.911 122.151 121.223 0.028 0.000 2.421 114 L HA 0.524 4.864 4.340 0.000 0.000 0.263 114 L C -1.185 175.695 176.870 0.017 0.000 1.122 114 L CA -2.251 52.599 54.840 0.017 0.000 0.804 114 L CB 0.782 42.848 42.059 0.013 0.000 1.150 114 L HN 0.006 nan 8.230 nan 0.000 0.457 115 P HA 0.041 nan 4.420 nan 0.000 0.271 115 P C -0.263 177.042 177.300 0.008 0.000 1.216 115 P CA -0.484 62.622 63.100 0.010 0.000 0.776 115 P CB 0.530 32.235 31.700 0.009 0.000 0.881 116 K N 2.490 122.892 120.400 0.003 0.000 2.442 116 K HA -0.218 4.102 4.320 0.000 0.000 0.200 116 K C 0.769 177.371 176.600 0.003 0.000 1.045 116 K CA 1.991 58.278 56.287 -0.001 0.000 0.937 116 K CB -0.757 31.738 32.500 -0.010 0.000 0.757 116 K HN 0.387 nan 8.250 nan 0.000 0.474 117 N N 0.156 118.860 118.700 0.006 0.000 2.336 117 N HA -0.037 4.703 4.740 0.000 0.000 0.189 117 N C 0.778 176.297 175.510 0.014 0.000 1.113 117 N CA 0.192 53.248 53.050 0.009 0.000 0.858 117 N CB 0.509 39.001 38.487 0.009 0.000 0.970 117 N HN 0.393 nan 8.380 nan 0.000 0.471 118 E N -0.569 119.640 120.200 0.014 0.000 2.490 118 E HA 0.179 4.529 4.350 0.000 0.000 0.209 118 E C 1.456 178.068 176.600 0.020 0.000 0.971 118 E CA -0.302 56.109 56.400 0.018 0.000 0.988 118 E CB 0.371 30.081 29.700 0.017 0.000 1.029 118 E HN 0.249 nan 8.360 nan 0.000 0.496 119 R N 0.709 121.218 120.500 0.016 0.000 2.061 119 R HA -0.084 4.256 4.340 0.000 0.000 0.230 119 R C 2.296 178.608 176.300 0.019 0.000 1.140 119 R CA 1.727 57.836 56.100 0.016 0.000 0.940 119 R CB -0.382 29.924 30.300 0.010 0.000 0.839 119 R HN 0.176 nan 8.270 nan 0.000 0.429 120 G N 0.744 109.556 108.800 0.019 0.000 2.418 120 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 120 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 120 G C -1.024 173.899 174.900 0.038 0.000 1.158 120 G CA 0.388 45.503 45.100 0.026 0.000 0.771 120 G HN 0.348 nan 8.290 nan 0.000 0.545 121 P HA -0.040 nan 4.420 nan 0.000 0.217 121 P C 1.953 179.285 177.300 0.053 0.000 1.150 121 P CA 0.413 63.541 63.100 0.047 0.000 0.832 121 P CB -0.016 31.709 31.700 0.042 0.000 0.787 122 L N -0.403 120.846 121.223 0.043 0.000 2.072 122 L HA 0.006 4.346 4.340 0.000 0.000 0.205 122 L C 2.196 179.089 176.870 0.038 0.000 1.079 122 L CA 1.817 56.682 54.840 0.042 0.000 0.752 122 L CB -1.544 40.533 42.059 0.031 0.000 0.906 122 L HN -0.140 nan 8.230 nan 0.000 0.436 123 A N -0.436 122.403 122.820 0.032 0.000 1.902 123 A HA -0.126 4.194 4.320 0.000 0.000 0.217 123 A C 2.443 180.043 177.584 0.026 0.000 1.181 123 A CA 1.853 53.903 52.037 0.022 0.000 0.623 123 A CB -1.130 17.879 19.000 0.014 0.000 0.818 123 A HN 0.556 nan 8.150 nan 0.000 0.443 124 A N -0.280 122.580 122.820 0.065 0.000 1.877 124 A HA -0.158 4.162 4.320 0.000 0.000 0.216 124 A C 2.164 179.871 177.584 0.204 0.000 1.186 124 A CA 1.965 54.093 52.037 0.152 0.000 0.620 124 A CB -0.458 18.651 19.000 0.181 0.000 0.822 124 A HN 0.548 nan 8.150 nan 0.000 0.443 125 K N -0.282 120.186 120.400 0.114 0.000 2.026 125 K HA -0.053 4.267 4.320 0.000 0.000 0.208 125 K C 1.926 178.538 176.600 0.020 0.000 1.048 125 K CA 1.405 57.730 56.287 0.065 0.000 0.929 125 K CB -0.305 32.213 32.500 0.031 0.000 0.713 125 K HN 0.474 nan 8.250 nan 0.000 0.439 126 L N 0.060 121.295 121.223 0.019 0.000 2.093 126 L HA -0.077 4.263 4.340 0.000 0.000 0.208 126 L C 2.603 179.484 176.870 0.018 0.000 1.085 126 L CA 1.270 56.119 54.840 0.014 0.000 0.755 126 L CB -0.729 41.346 42.059 0.027 0.000 0.904 126 L HN 0.436 nan 8.230 nan 0.000 0.435 127 G N -0.298 108.487 108.800 -0.025 0.000 2.418 127 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 127 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 127 G C 1.428 176.214 174.900 -0.190 0.000 1.158 127 G CA 0.481 45.502 45.100 -0.131 0.000 0.771 127 G HN 0.231 nan 8.290 nan 0.000 0.545 128 F N 0.267 120.197 119.950 -0.033 0.000 2.367 128 F HA 0.209 4.736 4.527 0.000 0.000 0.298 128 F C 2.512 178.265 175.800 -0.078 0.000 1.094 128 F CA 0.221 58.189 58.000 -0.053 0.000 1.409 128 F CB 0.014 38.976 39.000 -0.064 0.000 1.064 128 F HN 0.020 nan 8.300 nan 0.000 0.528 129 L N -0.597 120.651 121.223 0.041 0.000 2.056 129 L HA -0.186 4.154 4.340 0.000 0.000 0.207 129 L C 2.722 179.615 176.870 0.039 0.000 1.078 129 L CA 1.092 55.900 54.840 -0.054 0.000 0.749 129 L CB -0.830 41.120 42.059 -0.181 0.000 0.901 129 L HN 0.123 nan 8.230 nan 0.000 0.433 130 A N -0.091 122.771 122.820 0.070 0.000 1.902 130 A HA -0.149 4.171 4.320 0.000 0.000 0.217 130 A C 2.504 180.088 177.584 -0.001 0.000 1.181 130 A CA 1.651 53.743 52.037 0.091 0.000 0.623 130 A CB -0.646 18.438 19.000 0.141 0.000 0.818 130 A HN 0.399 nan 8.150 nan 0.000 0.443 131 A N -0.508 122.305 122.820 -0.011 0.000 1.898 131 A HA -0.016 4.304 4.320 0.000 0.000 0.216 131 A C 2.113 179.712 177.584 0.024 0.000 1.181 131 A CA 1.677 53.702 52.037 -0.020 0.000 0.620 131 A CB -0.614 18.377 19.000 -0.014 0.000 0.819 131 A HN 0.688 nan 8.150 nan 0.000 0.442 132 L N -0.576 120.685 121.223 0.062 0.000 2.131 132 L HA -0.119 4.221 4.340 0.000 0.000 0.210 132 L C 2.436 179.352 176.870 0.077 0.000 1.092 132 L CA 2.369 57.253 54.840 0.073 0.000 0.759 132 L CB -0.456 41.641 42.059 0.063 0.000 0.903 132 L HN 0.558 nan 8.230 nan 0.000 0.435 133 M N -1.376 118.261 119.600 0.061 0.000 2.108 133 M HA -0.230 4.250 4.480 0.000 0.000 0.261 133 M C 1.932 178.257 176.300 0.042 0.000 1.066 133 M CA 1.860 57.197 55.300 0.062 0.000 1.107 133 M CB -0.087 32.553 32.600 0.067 0.000 1.356 133 M HN 0.244 nan 8.290 nan 0.000 0.406 134 I N -0.173 120.396 120.570 -0.001 0.000 2.286 134 I HA -0.175 3.995 4.170 0.000 0.000 0.245 134 I C 2.469 178.679 176.117 0.155 0.000 1.104 134 I CA 0.923 62.223 61.300 0.001 0.000 1.397 134 I CB -1.515 36.385 38.000 -0.167 0.000 1.072 134 I HN 0.194 nan 8.210 nan 0.000 0.417 135 V N 1.300 121.285 119.914 0.118 0.000 2.287 135 V HA -0.259 3.861 4.120 0.000 0.000 0.248 135 V C 2.619 178.828 176.094 0.193 0.000 1.053 135 V CA 1.598 63.992 62.300 0.157 0.000 1.027 135 V CB -0.550 31.323 31.823 0.083 0.000 0.646 135 V HN 0.328 nan 8.190 nan 0.000 0.447 136 L N 0.298 121.638 121.223 0.195 0.000 2.191 136 L HA -0.067 4.273 4.340 0.000 0.000 0.212 136 L C 2.514 179.557 176.870 0.289 0.000 1.103 136 L CA 1.444 56.456 54.840 0.287 0.000 0.769 136 L CB -0.958 41.284 42.059 0.306 0.000 0.908 136 L HN 0.479 nan 8.230 nan 0.000 0.438 137 G N -1.265 107.676 108.800 0.235 0.000 2.448 137 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 137 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 137 G C 1.348 176.358 174.900 0.183 0.000 1.135 137 G CA 0.240 45.467 45.100 0.211 0.000 0.784 137 G HN 0.289 nan 8.290 nan 0.000 0.543 138 Y N 2.953 123.280 120.300 0.045 0.000 2.002 138 Y HA -0.220 4.330 4.550 0.000 0.000 0.268 138 Y C 0.213 175.903 175.900 -0.350 0.000 1.177 138 Y CA 2.577 60.509 58.100 -0.280 0.000 1.111 138 Y CB -1.132 37.178 38.460 -0.249 0.000 0.952 138 Y HN 0.232 nan 8.280 nan 0.000 0.491 139 P HA -0.147 nan 4.420 nan 0.000 0.217 139 P C 1.607 178.623 177.300 -0.475 0.000 1.148 139 P CA 2.397 65.016 63.100 -0.801 0.000 0.828 139 P CB -0.490 30.287 31.700 -1.538 0.000 0.783 140 G N -0.461 108.244 108.800 -0.159 0.000 2.403 140 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 140 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 140 G C 1.577 176.523 174.900 0.076 0.000 1.154 140 G CA 0.448 45.672 45.100 0.207 0.000 0.784 140 G HN 0.242 nan 8.290 nan 0.000 0.538 141 E N -0.162 120.039 120.200 0.002 0.000 2.208 141 E HA -0.052 4.298 4.350 0.000 0.000 0.193 141 E C 2.555 178.999 176.600 -0.260 0.000 0.988 141 E CA 0.947 57.298 56.400 -0.083 0.000 0.828 141 E CB 0.091 29.734 29.700 -0.094 0.000 0.763 141 E HN 0.377 nan 8.360 nan 0.000 0.478 142 V N -1.880 117.775 119.914 -0.431 0.000 3.649 142 V HA 0.189 4.309 4.120 0.000 0.000 0.275 142 V C 0.831 176.774 176.094 -0.253 0.000 1.281 142 V CA -0.130 61.929 62.300 -0.403 0.000 1.143 142 V CB 0.267 31.728 31.823 -0.603 0.000 0.892 142 V HN 0.029 nan 8.190 nan 0.000 0.441 143 S N 0.978 116.565 115.700 -0.189 0.000 2.562 143 S HA 0.115 4.585 4.470 0.000 0.000 0.281 143 S C 1.215 175.769 174.600 -0.077 0.000 1.333 143 S CA -0.165 57.976 58.200 -0.098 0.000 1.052 143 S CB 0.784 63.969 63.200 -0.026 0.000 0.884 143 S HN 0.606 nan 8.310 nan 0.000 0.506 144 E N 2.930 123.100 120.200 -0.050 0.000 2.076 144 E HA -0.043 4.307 4.350 0.000 0.000 0.190 144 E C 0.447 177.033 176.600 -0.023 0.000 0.979 144 E CA 0.572 56.950 56.400 -0.037 0.000 0.807 144 E CB -0.313 29.372 29.700 -0.025 0.000 0.761 144 E HN 0.682 nan 8.360 nan 0.000 0.454 145 N N 0.331 119.026 118.700 -0.009 0.000 2.419 145 N HA 0.180 4.920 4.740 0.000 0.000 0.264 145 N C -0.694 174.811 175.510 -0.009 0.000 1.031 145 N CA 0.004 53.054 53.050 0.001 0.000 0.951 145 N CB 1.219 39.719 38.487 0.022 0.000 1.101 145 N HN -0.082 nan 8.380 nan 0.000 0.488 146 A N 2.838 125.644 122.820 -0.022 0.000 2.929 146 A HA 0.547 4.867 4.320 0.000 0.000 0.279 146 A C 0.290 177.859 177.584 -0.024 0.000 1.418 146 A CA -0.460 51.547 52.037 -0.050 0.000 1.035 146 A CB -0.805 18.156 19.000 -0.065 0.000 1.047 146 A HN 0.726 nan 8.150 nan 0.000 0.609 147 A N 0.062 122.887 122.820 0.009 0.000 2.309 147 A HA 0.520 4.840 4.320 0.000 0.000 0.298 147 A C 1.195 178.782 177.584 0.005 0.000 1.165 147 A CA -0.507 51.550 52.037 0.033 0.000 0.821 147 A CB 0.328 19.373 19.000 0.075 0.000 1.102 147 A HN 0.586 nan 8.150 nan 0.000 0.500 148 L N 1.795 122.991 121.223 -0.046 0.000 2.012 148 L HA -0.025 4.315 4.340 0.000 0.000 0.210 148 L C 0.284 176.952 176.870 -0.336 0.000 1.073 148 L CA 1.912 56.623 54.840 -0.216 0.000 0.748 148 L CB -0.392 41.452 42.059 -0.358 0.000 0.891 148 L HN 0.729 nan 8.230 nan 0.000 0.431 149 F N 0.587 120.548 119.950 0.018 0.000 2.573 149 F HA 0.492 5.019 4.527 0.000 0.000 0.349 149 F C 0.823 176.628 175.800 0.009 0.000 1.213 149 F CA 0.114 58.114 58.000 0.001 0.000 1.300 149 F CB 0.184 39.178 39.000 -0.009 0.000 1.661 149 F HN 0.092 nan 8.300 nan 0.000 0.616 150 G N -0.439 108.421 108.800 0.098 0.000 2.427 150 G HA2 0.156 4.116 3.960 0.000 0.000 0.306 150 G HA3 0.156 4.116 3.960 0.000 0.000 0.306 150 G C 0.423 175.377 174.900 0.091 0.000 1.280 150 G CA -0.355 44.801 45.100 0.093 0.000 0.837 150 G HN 0.039 nan 8.290 nan 0.000 0.482 151 T N -0.010 114.622 114.554 0.129 0.000 2.653 151 T HA -0.179 4.171 4.350 0.000 0.000 0.268 151 T C 2.305 177.193 174.700 0.312 0.000 1.035 151 T CA 1.904 64.147 62.100 0.237 0.000 1.154 151 T CB -0.194 68.816 68.868 0.237 0.000 0.862 151 T HN 0.445 nan 8.240 nan 0.000 0.441 152 R N 0.366 120.987 120.500 0.202 0.000 2.073 152 R HA -0.071 4.269 4.340 0.000 0.000 0.234 152 R C 2.795 179.287 176.300 0.321 0.000 1.134 152 R CA 1.571 57.807 56.100 0.226 0.000 0.952 152 R CB -0.663 29.633 30.300 -0.007 0.000 0.850 152 R HN 0.477 nan 8.270 nan 0.000 0.433 153 G N 0.888 109.785 108.800 0.162 0.000 2.422 153 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 153 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 153 G C 1.282 176.251 174.900 0.115 0.000 1.140 153 G CA 0.471 45.641 45.100 0.116 0.000 0.775 153 G HN 0.295 nan 8.290 nan 0.000 0.545 154 L N -0.527 120.724 121.223 0.048 0.000 1.994 154 L HA 0.090 4.430 4.340 0.000 0.000 0.208 154 L C 2.470 179.277 176.870 -0.105 0.000 1.071 154 L CA 1.638 56.418 54.840 -0.101 0.000 0.745 154 L CB -0.771 41.111 42.059 -0.296 0.000 0.892 154 L HN 0.375 nan 8.230 nan 0.000 0.431 155 W N -0.138 121.272 121.300 0.183 0.000 2.402 155 W HA 0.079 4.739 4.660 0.000 0.000 0.286 155 W C 2.439 179.018 176.519 0.099 0.000 1.221 155 W CA 0.894 58.331 57.345 0.153 0.000 1.257 155 W CB -0.815 28.731 29.460 0.144 0.000 1.120 155 W HN 0.311 nan 8.180 nan 0.000 0.551 156 G N 0.106 109.081 108.800 0.291 0.000 2.408 156 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 156 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 156 G C 1.301 176.247 174.900 0.077 0.000 1.150 156 G CA 0.928 46.035 45.100 0.011 0.000 0.776 156 G HN 0.282 nan 8.290 nan 0.000 0.542 157 F N 1.317 121.282 119.950 0.025 0.000 2.084 157 F HA 0.063 4.590 4.527 0.000 0.000 0.296 157 F C 2.426 178.243 175.800 0.029 0.000 1.111 157 F CA 1.145 59.152 58.000 0.011 0.000 1.224 157 F CB -0.334 38.649 39.000 -0.029 0.000 0.991 157 F HN 0.037 nan 8.300 nan 0.000 0.471 158 L N -0.407 120.771 121.223 -0.075 0.000 2.042 158 L HA -0.248 4.092 4.340 0.000 0.000 0.210 158 L C 2.788 179.618 176.870 -0.065 0.000 1.076 158 L CA 1.683 56.438 54.840 -0.141 0.000 0.749 158 L CB -1.133 40.939 42.059 0.022 0.000 0.893 158 L HN 0.294 nan 8.230 nan 0.000 0.432 159 S N -0.912 114.811 115.700 0.039 0.000 2.402 159 S HA -0.168 4.302 4.470 0.000 0.000 0.229 159 S C 1.932 176.555 174.600 0.040 0.000 1.021 159 S CA 1.806 60.038 58.200 0.053 0.000 0.974 159 S CB -0.212 63.007 63.200 0.032 0.000 0.800 159 S HN 0.426 nan 8.310 nan 0.000 0.484 160 T N 2.410 116.958 114.554 -0.010 0.000 2.881 160 T HA 0.042 4.392 4.350 0.000 0.000 0.270 160 T C 1.579 176.328 174.700 0.082 0.000 1.068 160 T CA 1.206 63.364 62.100 0.096 0.000 1.131 160 T CB -0.325 68.572 68.868 0.049 0.000 0.871 160 T HN 0.419 nan 8.240 nan 0.000 0.479 161 I N 1.828 122.359 120.570 -0.065 0.000 2.099 161 I HA -0.153 4.017 4.170 0.000 0.000 0.239 161 I C -0.363 175.884 176.117 0.217 0.000 1.066 161 I CA 1.402 62.703 61.300 0.003 0.000 1.324 161 I CB -1.376 36.591 38.000 -0.055 0.000 1.037 161 I HN 0.181 nan 8.210 nan 0.000 0.401 162 P HA -0.204 nan 4.420 nan 0.000 0.220 162 P C 1.688 179.169 177.300 0.302 0.000 1.148 162 P CA 1.491 64.727 63.100 0.227 0.000 0.803 162 P CB -0.209 31.555 31.700 0.107 0.000 0.782 163 F N 2.507 122.545 119.950 0.146 0.000 2.084 163 F HA -0.150 4.377 4.527 0.000 0.000 0.296 163 F C 2.162 178.085 175.800 0.205 0.000 1.111 163 F CA 1.535 59.644 58.000 0.180 0.000 1.224 163 F CB -1.203 37.880 39.000 0.139 0.000 0.991 163 F HN -0.200 nan 8.300 nan 0.000 0.471 164 V N -0.898 119.009 119.914 -0.012 0.000 2.515 164 V HA -0.206 3.914 4.120 0.000 0.000 0.250 164 V C 2.246 178.401 176.094 0.102 0.000 1.058 164 V CA 1.666 63.900 62.300 -0.109 0.000 1.064 164 V CB -1.483 30.312 31.823 -0.046 0.000 0.675 164 V HN 0.618 nan 8.190 nan 0.000 0.461 165 W N 1.221 122.510 121.300 -0.017 0.000 2.335 165 W HA -0.113 4.547 4.660 0.000 0.000 0.311 165 W C 2.260 178.834 176.519 0.091 0.000 1.213 165 W CA 2.147 59.514 57.345 0.038 0.000 1.274 165 W CB -0.531 28.950 29.460 0.036 0.000 1.148 165 W HN 0.321 nan 8.180 nan 0.000 0.498 166 I N 0.202 120.964 120.570 0.321 0.000 2.179 166 I HA -0.366 3.804 4.170 0.000 0.000 0.242 166 I C 2.588 178.777 176.117 0.120 0.000 1.088 166 I CA 1.308 62.716 61.300 0.180 0.000 1.357 166 I CB -0.841 37.252 38.000 0.154 0.000 1.051 166 I HN -0.160 nan 8.210 nan 0.000 0.409 167 L N -0.743 120.500 121.223 0.033 0.000 2.046 167 L HA -0.269 4.071 4.340 0.000 0.000 0.208 167 L C 2.681 179.690 176.870 0.231 0.000 1.077 167 L CA 1.516 56.401 54.840 0.073 0.000 0.747 167 L CB -0.835 41.136 42.059 -0.148 0.000 0.896 167 L HN 0.264 nan 8.230 nan 0.000 0.432 168 Y N 0.803 121.147 120.300 0.074 0.000 2.128 168 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 168 Y C 2.421 178.386 175.900 0.108 0.000 1.154 168 Y CA 1.604 59.750 58.100 0.077 0.000 1.149 168 Y CB -0.168 38.306 38.460 0.024 0.000 0.976 168 Y HN -0.004 nan 8.280 nan 0.000 0.505 169 I N -0.534 120.169 120.570 0.220 0.000 2.226 169 I HA -0.337 3.833 4.170 0.000 0.000 0.245 169 I C 2.272 178.380 176.117 -0.014 0.000 1.100 169 I CA 1.288 62.652 61.300 0.106 0.000 1.374 169 I CB -0.383 37.740 38.000 0.205 0.000 1.057 169 I HN 0.246 nan 8.210 nan 0.000 0.413 170 L N -0.756 120.451 121.223 -0.026 0.000 2.093 170 L HA -0.180 4.160 4.340 0.000 0.000 0.208 170 L C 2.183 178.869 176.870 -0.306 0.000 1.085 170 L CA 1.479 56.209 54.840 -0.185 0.000 0.755 170 L CB -0.421 41.475 42.059 -0.272 0.000 0.904 170 L HN 0.165 nan 8.230 nan 0.000 0.435 171 F N -1.013 118.868 119.950 -0.115 0.000 2.698 171 F HA -0.044 4.483 4.527 0.000 0.000 0.295 171 F C 2.258 177.956 175.800 -0.170 0.000 1.124 171 F CA 1.089 59.015 58.000 -0.123 0.000 1.426 171 F CB 0.096 39.033 39.000 -0.104 0.000 1.120 171 F HN 0.089 nan 8.300 nan 0.000 0.583 172 T N -4.628 109.853 114.554 -0.121 0.000 3.058 172 T HA 0.109 4.460 4.350 0.000 0.000 0.278 172 T C 1.122 175.682 174.700 -0.233 0.000 0.974 172 T CA -0.098 61.861 62.100 -0.235 0.000 0.893 172 T CB 0.234 68.816 68.868 -0.478 0.000 1.138 172 T HN -0.046 nan 8.240 nan 0.000 0.529 173 Q N 0.434 120.126 119.800 -0.180 0.000 2.189 173 Q HA 0.482 4.822 4.340 0.000 0.000 0.223 173 Q C 1.324 177.289 176.000 -0.059 0.000 0.828 173 Q CA 0.137 55.879 55.803 -0.102 0.000 0.967 173 Q CB 0.918 29.625 28.738 -0.051 0.000 1.139 173 Q HN 0.527 nan 8.270 nan 0.000 0.497 174 L N -1.701 119.478 121.223 -0.074 0.000 2.781 174 L HA 0.291 4.631 4.340 0.000 0.000 0.245 174 L C 1.897 178.733 176.870 -0.058 0.000 1.118 174 L CA 0.364 55.167 54.840 -0.062 0.000 0.918 174 L CB -0.069 41.941 42.059 -0.082 0.000 1.246 174 L HN 0.127 nan 8.230 nan 0.000 0.526 175 G N 1.162 109.926 108.800 -0.060 0.000 2.663 175 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 175 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 175 G C 0.984 175.863 174.900 -0.034 0.000 1.146 175 G CA 1.636 46.708 45.100 -0.046 0.000 0.764 175 G HN 0.329 nan 8.290 nan 0.000 0.608 176 D N -0.202 120.181 120.400 -0.028 0.000 2.357 176 D HA -0.047 4.594 4.640 0.000 0.000 0.216 176 D C 2.418 178.707 176.300 -0.019 0.000 0.973 176 D CA 1.534 55.522 54.000 -0.019 0.000 0.912 176 D CB -0.098 40.694 40.800 -0.014 0.000 0.900 176 D HN 0.441 nan 8.370 nan 0.000 0.501 177 T N -0.676 113.863 114.554 -0.026 0.000 3.087 177 T HA 0.094 4.444 4.350 0.000 0.000 0.237 177 T C 2.040 176.721 174.700 -0.031 0.000 0.990 177 T CA -0.247 61.839 62.100 -0.024 0.000 1.160 177 T CB 0.086 68.939 68.868 -0.025 0.000 0.923 177 T HN -0.066 nan 8.240 nan 0.000 0.442 178 I N 2.133 122.676 120.570 -0.045 0.000 2.076 178 I HA -0.196 3.974 4.170 0.000 0.000 0.237 178 I C 2.771 178.866 176.117 -0.038 0.000 1.059 178 I CA 1.567 62.836 61.300 -0.051 0.000 1.317 178 I CB -0.734 37.224 38.000 -0.070 0.000 1.037 178 I HN 0.271 nan 8.210 nan 0.000 0.398 179 Q N 0.694 120.475 119.800 -0.033 0.000 2.217 179 Q HA -0.278 4.062 4.340 0.000 0.000 0.209 179 Q C 2.268 178.256 176.000 -0.020 0.000 0.988 179 Q CA 1.579 57.367 55.803 -0.024 0.000 0.878 179 Q CB -0.228 28.499 28.738 -0.020 0.000 0.909 179 Q HN 0.297 nan 8.270 nan 0.000 0.424 180 R N 0.344 120.832 120.500 -0.020 0.000 2.339 180 R HA -0.017 4.323 4.340 0.000 0.000 0.199 180 R C -0.205 176.086 176.300 -0.015 0.000 1.018 180 R CA 0.297 56.388 56.100 -0.015 0.000 1.036 180 R CB 0.223 30.516 30.300 -0.012 0.000 0.899 180 R HN 0.368 nan 8.270 nan 0.000 0.473 181 Q N 0.327 120.116 119.800 -0.020 0.000 2.193 181 Q HA 0.144 4.484 4.340 0.000 0.000 0.246 181 Q C 0.229 176.215 176.000 -0.022 0.000 0.959 181 Q CA -0.239 55.552 55.803 -0.021 0.000 0.904 181 Q CB 1.487 30.207 28.738 -0.031 0.000 1.238 181 Q HN 0.179 nan 8.270 nan 0.000 0.469 182 S N -0.231 115.454 115.700 -0.024 0.000 2.580 182 S HA 0.015 4.485 4.470 0.000 0.000 0.261 182 S C 1.083 175.667 174.600 -0.026 0.000 1.366 182 S CA 0.107 58.293 58.200 -0.024 0.000 0.996 182 S CB 0.463 63.648 63.200 -0.026 0.000 0.902 182 S HN 0.521 nan 8.310 nan 0.000 0.566 183 S N 0.902 116.589 115.700 -0.023 0.000 2.368 183 S HA -0.113 4.357 4.470 0.000 0.000 0.225 183 S C 2.004 176.588 174.600 -0.027 0.000 1.030 183 S CA 1.299 59.485 58.200 -0.022 0.000 0.999 183 S CB -0.614 62.575 63.200 -0.017 0.000 0.844 183 S HN 0.770 nan 8.310 nan 0.000 0.459 184 R N 1.735 122.217 120.500 -0.030 0.000 2.080 184 R HA -0.043 4.297 4.340 0.000 0.000 0.236 184 R C 1.986 178.257 176.300 -0.047 0.000 1.137 184 R CA 1.870 57.949 56.100 -0.036 0.000 0.943 184 R CB -1.232 29.045 30.300 -0.038 0.000 0.846 184 R HN 0.274 nan 8.270 nan 0.000 0.431 185 V N 0.264 120.145 119.914 -0.054 0.000 2.295 185 V HA -0.212 3.908 4.120 0.000 0.000 0.246 185 V C 2.302 178.358 176.094 -0.062 0.000 1.049 185 V CA 2.193 64.451 62.300 -0.069 0.000 1.024 185 V CB -0.663 31.118 31.823 -0.070 0.000 0.648 185 V HN 0.384 nan 8.190 nan 0.000 0.447 186 S N -0.259 115.411 115.700 -0.049 0.000 2.370 186 S HA -0.224 4.246 4.470 0.000 0.000 0.226 186 S C 2.085 176.659 174.600 -0.044 0.000 1.033 186 S CA 2.071 60.244 58.200 -0.046 0.000 1.011 186 S CB -0.424 62.756 63.200 -0.034 0.000 0.852 186 S HN 0.705 nan 8.310 nan 0.000 0.457 187 T N 2.879 117.411 114.554 -0.036 0.000 2.674 187 T HA 0.009 4.359 4.350 0.000 0.000 0.265 187 T C 1.808 176.487 174.700 -0.035 0.000 1.039 187 T CA 1.114 63.197 62.100 -0.028 0.000 1.150 187 T CB -0.538 68.317 68.868 -0.021 0.000 0.864 187 T HN 0.236 nan 8.240 nan 0.000 0.427 188 L N 0.411 121.606 121.223 -0.047 0.000 2.013 188 L HA -0.120 4.221 4.340 0.000 0.000 0.212 188 L C 2.555 179.383 176.870 -0.071 0.000 1.073 188 L CA 1.259 56.065 54.840 -0.057 0.000 0.753 188 L CB -0.645 41.368 42.059 -0.076 0.000 0.890 188 L HN 0.238 nan 8.230 nan 0.000 0.432 189 L N -0.627 120.546 121.223 -0.083 0.000 2.046 189 L HA -0.150 4.190 4.340 0.000 0.000 0.208 189 L C 2.632 179.445 176.870 -0.096 0.000 1.077 189 L CA 1.388 56.169 54.840 -0.099 0.000 0.747 189 L CB -0.962 41.038 42.059 -0.098 0.000 0.896 189 L HN 0.332 nan 8.230 nan 0.000 0.432 190 G N -0.539 108.218 108.800 -0.073 0.000 2.422 190 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 190 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 190 G C 1.372 176.255 174.900 -0.028 0.000 1.146 190 G CA 0.632 45.695 45.100 -0.061 0.000 0.769 190 G HN 0.310 nan 8.290 nan 0.000 0.547 191 N N 1.179 119.871 118.700 -0.014 0.000 2.188 191 N HA -0.030 4.710 4.740 0.000 0.000 0.184 191 N C 2.431 177.960 175.510 0.031 0.000 1.018 191 N CA 1.188 54.248 53.050 0.017 0.000 0.858 191 N CB -0.440 38.056 38.487 0.014 0.000 0.989 191 N HN 0.310 nan 8.380 nan 0.000 0.426 192 A N 1.035 123.850 122.820 -0.009 0.000 1.930 192 A HA -0.105 4.215 4.320 0.000 0.000 0.217 192 A C 2.241 179.873 177.584 0.080 0.000 1.175 192 A CA 1.250 53.296 52.037 0.015 0.000 0.627 192 A CB -0.428 18.488 19.000 -0.140 0.000 0.815 192 A HN 0.266 nan 8.150 nan 0.000 0.443 193 R N -0.530 119.945 120.500 -0.041 0.000 2.092 193 R HA 0.002 4.342 4.340 0.000 0.000 0.231 193 R C 2.018 178.319 176.300 0.002 0.000 1.119 193 R CA 1.423 57.433 56.100 -0.150 0.000 0.970 193 R CB -0.337 29.711 30.300 -0.419 0.000 0.864 193 R HN 0.519 nan 8.270 nan 0.000 0.440 194 L N 0.597 121.876 121.223 0.094 0.000 2.109 194 L HA -0.105 4.235 4.340 0.000 0.000 0.207 194 L C 2.146 179.116 176.870 0.166 0.000 1.086 194 L CA 0.677 55.638 54.840 0.201 0.000 0.760 194 L CB -0.152 42.001 42.059 0.156 0.000 0.910 194 L HN 0.292 nan 8.230 nan 0.000 0.437 195 L N -0.342 120.972 121.223 0.152 0.000 2.056 195 L HA -0.200 4.140 4.340 0.000 0.000 0.207 195 L C 2.204 179.176 176.870 0.169 0.000 1.078 195 L CA 1.655 56.602 54.840 0.178 0.000 0.749 195 L CB -0.524 41.673 42.059 0.230 0.000 0.901 195 L HN 0.275 nan 8.230 nan 0.000 0.433 196 L N -1.271 120.007 121.223 0.093 0.000 2.012 196 L HA -0.225 4.116 4.340 0.000 0.000 0.210 196 L C 2.467 179.304 176.870 -0.054 0.000 1.073 196 L CA 1.757 56.485 54.840 -0.188 0.000 0.748 196 L CB -0.390 41.395 42.059 -0.457 0.000 0.891 196 L HN 0.414 nan 8.230 nan 0.000 0.431 197 L N 0.185 121.464 121.223 0.093 0.000 2.012 197 L HA -0.193 4.147 4.340 0.000 0.000 0.210 197 L C 2.526 179.554 176.870 0.263 0.000 1.073 197 L CA 2.216 57.184 54.840 0.215 0.000 0.748 197 L CB -0.874 41.327 42.059 0.237 0.000 0.891 197 L HN 0.295 nan 8.230 nan 0.000 0.431 198 A N -1.163 121.787 122.820 0.216 0.000 1.873 198 A HA -0.189 4.131 4.320 0.000 0.000 0.215 198 A C 2.367 180.100 177.584 0.249 0.000 1.186 198 A CA 2.449 54.607 52.037 0.203 0.000 0.616 198 A CB -1.361 17.730 19.000 0.152 0.000 0.823 198 A HN 0.638 nan 8.150 nan 0.000 0.442 199 T N -4.357 110.369 114.554 0.286 0.000 2.770 199 T HA -0.174 4.176 4.350 0.000 0.000 0.263 199 T C 1.661 176.656 174.700 0.493 0.000 1.039 199 T CA 1.244 63.534 62.100 0.316 0.000 1.142 199 T CB -0.532 68.531 68.868 0.326 0.000 0.868 199 T HN 0.481 nan 8.240 nan 0.000 0.435 200 W N 2.263 123.718 121.300 0.257 0.000 2.342 200 W HA 0.243 4.903 4.660 0.000 0.000 0.297 200 W C 2.836 179.501 176.519 0.244 0.000 1.213 200 W CA 0.423 57.943 57.345 0.291 0.000 1.251 200 W CB -1.247 28.370 29.460 0.262 0.000 1.136 200 W HN 0.455 nan 8.180 nan 0.000 0.526 201 G N -0.450 108.659 108.800 0.515 0.000 2.450 201 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 201 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 201 G C 1.454 176.472 174.900 0.197 0.000 1.130 201 G CA 0.873 46.193 45.100 0.367 0.000 0.760 201 G HN 0.255 nan 8.290 nan 0.000 0.557 202 F N 0.844 120.801 119.950 0.012 0.000 2.126 202 F HA -0.117 4.410 4.527 0.000 0.000 0.299 202 F C 2.449 178.143 175.800 -0.177 0.000 1.096 202 F CA 1.285 59.192 58.000 -0.156 0.000 1.255 202 F CB -0.223 38.568 39.000 -0.348 0.000 0.997 202 F HN 0.231 nan 8.300 nan 0.000 0.479 203 Y N 0.891 121.188 120.300 -0.004 0.000 2.097 203 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 203 Y C -0.170 175.668 175.900 -0.103 0.000 1.152 203 Y CA 1.795 59.848 58.100 -0.077 0.000 1.136 203 Y CB -2.623 35.645 38.460 -0.320 0.000 0.975 203 Y HN 0.109 nan 8.280 nan 0.000 0.498 204 P HA -0.113 nan 4.420 nan 0.000 0.223 204 P C 1.403 178.733 177.300 0.049 0.000 1.151 204 P CA 1.519 64.617 63.100 -0.004 0.000 0.787 204 P CB -0.058 31.595 31.700 -0.079 0.000 0.788 205 I N 0.372 120.900 120.570 -0.069 0.000 2.202 205 I HA -0.201 3.969 4.170 0.000 0.000 0.242 205 I C 2.587 178.591 176.117 -0.188 0.000 1.091 205 I CA 1.484 62.714 61.300 -0.118 0.000 1.368 205 I CB -0.777 37.118 38.000 -0.174 0.000 1.058 205 I HN -0.085 nan 8.210 nan 0.000 0.410 206 A N -0.102 122.468 122.820 -0.417 0.000 1.972 206 A HA -0.281 4.039 4.320 0.000 0.000 0.219 206 A C 2.266 179.850 177.584 -0.002 0.000 1.169 206 A CA 1.347 53.162 52.037 -0.371 0.000 0.635 206 A CB -1.015 17.551 19.000 -0.723 0.000 0.810 206 A HN 0.542 nan 8.150 nan 0.000 0.446 207 Y N 0.118 120.423 120.300 0.009 0.000 2.165 207 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 207 Y C 2.256 178.186 175.900 0.049 0.000 1.155 207 Y CA 2.290 60.450 58.100 0.100 0.000 1.164 207 Y CB -0.212 38.319 38.460 0.118 0.000 0.978 207 Y HN 0.285 nan 8.280 nan 0.000 0.513 208 M N -0.956 118.743 119.600 0.165 0.000 2.388 208 M HA -0.136 4.344 4.480 0.000 0.000 0.265 208 M C 1.800 178.096 176.300 -0.008 0.000 1.088 208 M CA 0.427 55.770 55.300 0.071 0.000 1.134 208 M CB -0.144 32.520 32.600 0.106 0.000 1.384 208 M HN 0.243 nan 8.290 nan 0.000 0.447 209 I N 0.954 121.509 120.570 -0.025 0.000 2.113 209 I HA -0.261 3.909 4.170 0.000 0.000 0.242 209 I C -0.293 175.807 176.117 -0.028 0.000 1.057 209 I CA 2.179 63.459 61.300 -0.033 0.000 1.314 209 I CB -2.827 35.143 38.000 -0.051 0.000 1.022 209 I HN 0.161 nan 8.210 nan 0.000 0.408 210 P HA -0.142 nan 4.420 nan 0.000 0.215 210 P C 1.277 178.556 177.300 -0.034 0.000 1.157 210 P CA 1.184 64.260 63.100 -0.039 0.000 0.874 210 P CB 0.019 31.677 31.700 -0.070 0.000 0.790 219 S N 1.240 116.961 115.700 0.035 0.000 2.490 219 S HA -0.312 4.158 4.470 0.000 0.000 0.291 219 S C 0.864 175.503 174.600 0.066 0.000 1.182 219 S CA 2.234 60.459 58.200 0.042 0.000 1.215 219 S CB -0.615 62.604 63.200 0.031 0.000 1.176 219 S HN 0.832 nan 8.310 nan 0.000 0.440 220 N N 0.441 119.182 118.700 0.067 0.000 2.646 220 N HA 0.178 4.918 4.740 0.000 0.000 0.296 220 N C -0.680 174.884 175.510 0.090 0.000 1.886 220 N CA -0.121 52.983 53.050 0.090 0.000 0.855 220 N CB 0.781 39.320 38.487 0.088 0.000 1.336 220 N HN 0.418 nan 8.380 nan 0.000 0.496 221 T N -2.581 112.022 114.554 0.082 0.000 2.918 221 T HA 0.361 4.712 4.350 0.000 0.000 0.283 221 T C -1.769 172.987 174.700 0.093 0.000 1.001 221 T CA -1.448 60.697 62.100 0.076 0.000 1.041 221 T CB 2.100 71.002 68.868 0.057 0.000 1.028 221 T HN -0.236 nan 8.240 nan 0.000 0.511 222 P HA -0.037 nan 4.420 nan 0.000 0.215 222 P C 1.868 179.218 177.300 0.083 0.000 1.157 222 P CA 1.527 64.686 63.100 0.098 0.000 0.874 222 P CB -0.453 31.293 31.700 0.075 0.000 0.790 223 G N -1.389 107.447 108.800 0.059 0.000 2.442 223 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 223 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 223 G C 1.459 176.390 174.900 0.050 0.000 1.141 223 G CA 1.556 46.682 45.100 0.044 0.000 0.763 223 G HN 0.213 nan 8.290 nan 0.000 0.554 224 T N 1.310 115.903 114.554 0.064 0.000 2.857 224 T HA -0.038 4.312 4.350 0.000 0.000 0.266 224 T C 2.426 177.187 174.700 0.101 0.000 1.048 224 T CA 1.108 63.251 62.100 0.070 0.000 1.139 224 T CB -0.149 68.761 68.868 0.069 0.000 0.874 224 T HN 0.550 nan 8.240 nan 0.000 0.455 225 I N -0.557 120.094 120.570 0.135 0.000 2.353 225 I HA -0.018 4.152 4.170 0.000 0.000 0.248 225 I C 2.235 178.428 176.117 0.127 0.000 1.119 225 I CA 0.785 62.197 61.300 0.188 0.000 1.417 225 I CB -0.816 37.349 38.000 0.275 0.000 1.078 225 I HN -0.048 nan 8.210 nan 0.000 0.421 226 V N 2.244 122.205 119.914 0.079 0.000 2.261 226 V HA -0.282 3.839 4.120 0.000 0.000 0.246 226 V C 3.191 179.270 176.094 -0.025 0.000 1.047 226 V CA 2.279 64.570 62.300 -0.014 0.000 1.015 226 V CB -1.231 30.582 31.823 -0.016 0.000 0.642 226 V HN 0.610 nan 8.190 nan 0.000 0.446 227 A N -0.374 122.451 122.820 0.008 0.000 1.883 227 A HA -0.196 4.124 4.320 0.000 0.000 0.217 227 A C 2.229 179.827 177.584 0.023 0.000 1.186 227 A CA 2.072 54.112 52.037 0.006 0.000 0.624 227 A CB -0.589 18.421 19.000 0.016 0.000 0.822 227 A HN 0.509 nan 8.150 nan 0.000 0.444 228 L N -1.071 120.185 121.223 0.055 0.000 2.027 228 L HA -0.198 4.142 4.340 0.000 0.000 0.206 228 L C 2.952 179.927 176.870 0.175 0.000 1.074 228 L CA 1.151 56.027 54.840 0.061 0.000 0.745 228 L CB -0.544 41.602 42.059 0.145 0.000 0.898 228 L HN 0.350 nan 8.230 nan 0.000 0.433 229 Q N -0.258 119.669 119.800 0.211 0.000 2.050 229 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 229 Q C 2.423 178.531 176.000 0.179 0.000 0.980 229 Q CA 1.403 57.373 55.803 0.279 0.000 0.840 229 Q CB -0.657 28.118 28.738 0.062 0.000 0.898 229 Q HN 0.360 nan 8.270 nan 0.000 0.424 230 V N 0.469 120.381 119.914 -0.004 0.000 2.295 230 V HA -0.203 3.917 4.120 0.000 0.000 0.246 230 V C 2.327 178.399 176.094 -0.037 0.000 1.049 230 V CA 1.980 64.247 62.300 -0.056 0.000 1.024 230 V CB -1.276 30.477 31.823 -0.117 0.000 0.648 230 V HN 0.454 nan 8.190 nan 0.000 0.447 231 G N -1.508 107.261 108.800 -0.051 0.000 2.421 231 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 231 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 231 G C 1.452 176.152 174.900 -0.333 0.000 1.171 231 G CA 0.930 45.892 45.100 -0.230 0.000 0.775 231 G HN 0.486 nan 8.290 nan 0.000 0.543 232 Y N 1.496 121.886 120.300 0.149 0.000 2.224 232 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 232 Y C 3.307 179.359 175.900 0.253 0.000 1.146 232 Y CA 1.430 59.707 58.100 0.294 0.000 1.182 232 Y CB -0.802 37.972 38.460 0.524 0.000 0.983 232 Y HN 0.141 nan 8.280 nan 0.000 0.524 233 T N 0.212 115.012 114.554 0.409 0.000 2.821 233 T HA -0.132 4.218 4.350 0.000 0.000 0.267 233 T C 2.088 176.863 174.700 0.126 0.000 1.046 233 T CA 1.456 63.764 62.100 0.346 0.000 1.139 233 T CB -0.423 68.661 68.868 0.360 0.000 0.871 233 T HN 0.230 nan 8.240 nan 0.000 0.454 234 I N 1.291 121.864 120.570 0.004 0.000 2.252 234 I HA -0.142 4.028 4.170 0.000 0.000 0.245 234 I C 2.894 178.963 176.117 -0.081 0.000 1.102 234 I CA 0.997 62.257 61.300 -0.068 0.000 1.385 234 I CB -0.410 37.490 38.000 -0.167 0.000 1.064 234 I HN 0.192 nan 8.210 nan 0.000 0.414 235 A N 0.464 123.170 122.820 -0.191 0.000 1.898 235 A HA -0.225 4.095 4.320 0.000 0.000 0.216 235 A C 1.957 179.624 177.584 0.138 0.000 1.181 235 A CA 1.960 53.898 52.037 -0.165 0.000 0.620 235 A CB -0.556 18.111 19.000 -0.554 0.000 0.819 235 A HN 0.317 nan 8.150 nan 0.000 0.442 236 D N -0.226 120.336 120.400 0.269 0.000 2.097 236 D HA -0.110 4.530 4.640 0.000 0.000 0.195 236 D C 2.087 178.495 176.300 0.180 0.000 0.989 236 D CA 1.439 55.628 54.000 0.314 0.000 0.827 236 D CB -0.531 40.535 40.800 0.444 0.000 0.966 236 D HN 0.182 nan 8.370 nan 0.000 0.456 237 V N 1.068 121.045 119.914 0.105 0.000 2.287 237 V HA -0.227 3.893 4.120 0.000 0.000 0.248 237 V C 2.611 178.781 176.094 0.128 0.000 1.053 237 V CA 1.250 63.597 62.300 0.078 0.000 1.027 237 V CB -0.421 31.445 31.823 0.072 0.000 0.646 237 V HN 0.218 nan 8.190 nan 0.000 0.447 238 L N -0.159 121.138 121.223 0.123 0.000 2.072 238 L HA -0.070 4.270 4.340 0.000 0.000 0.205 238 L C 2.607 179.599 176.870 0.203 0.000 1.079 238 L CA 1.456 56.385 54.840 0.147 0.000 0.752 238 L CB -0.741 41.380 42.059 0.104 0.000 0.906 238 L HN 0.356 nan 8.230 nan 0.000 0.436 239 A N -0.351 122.586 122.820 0.195 0.000 2.119 239 A HA -0.107 4.213 4.320 0.000 0.000 0.217 239 A C 2.173 179.845 177.584 0.146 0.000 1.153 239 A CA 1.206 53.352 52.037 0.181 0.000 0.692 239 A CB -0.064 19.057 19.000 0.201 0.000 0.799 239 A HN 0.370 nan 8.150 nan 0.000 0.458 240 K N -1.576 118.949 120.400 0.208 0.000 2.354 240 K HA 0.346 4.666 4.320 0.000 0.000 0.210 240 K C 2.280 179.073 176.600 0.321 0.000 1.184 240 K CA 0.656 57.090 56.287 0.244 0.000 0.880 240 K CB -0.023 32.597 32.500 0.200 0.000 1.328 240 K HN 0.239 nan 8.250 nan 0.000 0.466 241 A N 1.544 124.539 122.820 0.292 0.000 1.855 241 A HA 0.047 4.367 4.320 0.000 0.000 0.213 241 A C 2.341 180.134 177.584 0.349 0.000 1.195 241 A CA 1.695 53.940 52.037 0.348 0.000 0.610 241 A CB -1.287 17.828 19.000 0.191 0.000 0.837 241 A HN 0.351 nan 8.150 nan 0.000 0.444 242 G N -1.442 107.515 108.800 0.261 0.000 2.446 242 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 242 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 242 G C 1.590 176.670 174.900 0.300 0.000 1.168 242 G CA 1.364 46.607 45.100 0.239 0.000 0.771 242 G HN 0.577 nan 8.290 nan 0.000 0.551 243 Y N 1.965 122.369 120.300 0.173 0.000 2.181 243 Y HA -0.047 4.504 4.550 0.000 0.000 0.288 243 Y C 2.751 178.736 175.900 0.141 0.000 1.146 243 Y CA 1.663 59.851 58.100 0.147 0.000 1.164 243 Y CB -0.461 38.093 38.460 0.158 0.000 0.982 243 Y HN 0.127 nan 8.280 nan 0.000 0.515 244 G N -0.607 108.379 108.800 0.309 0.000 2.422 244 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 244 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 244 G C 1.693 176.761 174.900 0.279 0.000 1.146 244 G CA 1.235 46.374 45.100 0.064 0.000 0.769 244 G HN 0.372 nan 8.290 nan 0.000 0.547 245 V N 0.685 120.896 119.914 0.494 0.000 2.407 245 V HA -0.102 4.018 4.120 0.000 0.000 0.248 245 V C 2.872 179.150 176.094 0.307 0.000 1.055 245 V CA 1.282 63.882 62.300 0.500 0.000 1.049 245 V CB -0.295 31.718 31.823 0.317 0.000 0.662 245 V HN 0.349 nan 8.190 nan 0.000 0.455 246 L N -0.800 120.504 121.223 0.134 0.000 2.056 246 L HA -0.153 4.188 4.340 0.000 0.000 0.207 246 L C 2.431 179.256 176.870 -0.074 0.000 1.078 246 L CA 1.219 56.065 54.840 0.010 0.000 0.749 246 L CB -0.398 41.629 42.059 -0.054 0.000 0.901 246 L HN 0.259 nan 8.230 nan 0.000 0.433 247 I N -0.818 119.659 120.570 -0.155 0.000 2.226 247 I HA -0.341 3.829 4.170 0.000 0.000 0.245 247 I C 2.517 178.598 176.117 -0.060 0.000 1.100 247 I CA 1.662 62.847 61.300 -0.192 0.000 1.374 247 I CB -1.168 36.672 38.000 -0.268 0.000 1.057 247 I HN 0.299 nan 8.210 nan 0.000 0.413 248 Y N 2.668 122.951 120.300 -0.029 0.000 2.145 248 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 248 Y C 2.397 178.299 175.900 0.003 0.000 1.145 248 Y CA 1.689 59.811 58.100 0.037 0.000 1.148 248 Y CB -0.621 37.984 38.460 0.241 0.000 0.981 248 Y HN 0.202 nan 8.280 nan 0.000 0.507 249 N N 0.488 119.070 118.700 -0.197 0.000 2.309 249 N HA -0.145 4.595 4.740 0.000 0.000 0.182 249 N C 1.899 177.248 175.510 -0.269 0.000 1.018 249 N CA 1.634 54.509 53.050 -0.293 0.000 0.876 249 N CB -0.141 38.294 38.487 -0.088 0.000 0.972 249 N HN 0.470 nan 8.380 nan 0.000 0.434 250 I N 1.018 121.451 120.570 -0.228 0.000 2.233 250 I HA -0.169 4.001 4.170 0.000 0.000 0.243 250 I C 2.432 178.336 176.117 -0.355 0.000 1.093 250 I CA 0.691 61.846 61.300 -0.242 0.000 1.380 250 I CB -0.313 37.560 38.000 -0.212 0.000 1.067 250 I HN 0.009 nan 8.210 nan 0.000 0.413 251 A N 0.842 123.422 122.820 -0.400 0.000 1.940 251 A HA -0.287 4.033 4.320 0.000 0.000 0.219 251 A C 2.261 179.561 177.584 -0.473 0.000 1.176 251 A CA 2.166 53.852 52.037 -0.585 0.000 0.631 251 A CB -0.484 18.328 19.000 -0.313 0.000 0.814 251 A HN 0.271 nan 8.150 nan 0.000 0.446 252 K N 0.095 120.247 120.400 -0.413 0.000 2.002 252 K HA 0.011 4.331 4.320 0.000 0.000 0.209 252 K C 2.064 178.540 176.600 -0.205 0.000 1.048 252 K CA 1.735 57.825 56.287 -0.327 0.000 0.930 252 K CB -0.633 31.565 32.500 -0.503 0.000 0.714 252 K HN 0.308 nan 8.250 nan 0.000 0.438 253 A N 0.875 123.566 122.820 -0.215 0.000 1.908 253 A HA -0.200 4.120 4.320 0.000 0.000 0.218 253 A C 2.014 179.530 177.584 -0.113 0.000 1.181 253 A CA 1.996 53.949 52.037 -0.139 0.000 0.627 253 A CB -0.508 18.412 19.000 -0.133 0.000 0.818 253 A HN 0.378 nan 8.150 nan 0.000 0.445 254 K N -0.128 120.162 120.400 -0.184 0.000 2.057 254 K HA -0.086 4.234 4.320 0.000 0.000 0.207 254 K C 2.379 179.012 176.600 0.055 0.000 1.049 254 K CA 1.515 57.727 56.287 -0.125 0.000 0.931 254 K CB -0.211 32.080 32.500 -0.349 0.000 0.714 254 K HN 0.445 nan 8.250 nan 0.000 0.440 255 S N 1.345 117.077 115.700 0.054 0.000 2.370 255 S HA -0.169 4.301 4.470 0.000 0.000 0.226 255 S C 1.739 176.487 174.600 0.248 0.000 1.033 255 S CA 1.406 59.790 58.200 0.307 0.000 1.011 255 S CB -0.199 63.119 63.200 0.197 0.000 0.852 255 S HN 0.354 nan 8.310 nan 0.000 0.457 256 E N 0.994 121.246 120.200 0.087 0.000 2.106 256 E HA -0.135 4.216 4.350 0.000 0.000 0.192 256 E C 2.117 178.723 176.600 0.009 0.000 0.984 256 E CA 0.922 57.348 56.400 0.044 0.000 0.806 256 E CB -0.138 29.564 29.700 0.003 0.000 0.750 256 E HN 0.582 nan 8.360 nan 0.000 0.458 257 E N 1.120 121.323 120.200 0.005 0.000 2.110 257 E HA -0.162 4.188 4.350 0.000 0.000 0.193 257 E C 0.825 177.392 176.600 -0.055 0.000 0.988 257 E CA 0.782 57.170 56.400 -0.020 0.000 0.804 257 E CB -0.000 29.693 29.700 -0.012 0.000 0.745 257 E HN 0.280 nan 8.360 nan 0.000 0.458 258 E N 0.362 120.538 120.200 -0.040 0.000 2.330 258 E HA 0.085 4.435 4.350 0.000 0.000 0.210 258 E C 0.496 176.738 176.600 -0.596 0.000 1.256 258 E CA 0.007 56.259 56.400 -0.246 0.000 1.346 258 E CB -0.086 29.594 29.700 -0.033 0.000 1.308 258 E HN 0.321 nan 8.360 nan 0.000 0.441 259 G N 1.244 109.869 108.800 -0.291 0.000 2.420 259 G HA2 -0.313 3.647 3.960 0.000 0.000 0.305 259 G HA3 -0.313 3.647 3.960 0.000 0.000 0.305 259 G C -0.056 174.697 174.900 -0.245 0.000 0.971 259 G CA 0.369 45.323 45.100 -0.243 0.000 0.843 259 G HN 0.246 nan 8.290 nan 0.000 0.512 260 F N 0.314 120.275 119.950 0.018 0.000 2.382 260 F HA 0.433 4.960 4.527 0.000 0.000 0.331 260 F C 1.004 176.812 175.800 0.014 0.000 1.121 260 F CA -0.962 57.050 58.000 0.019 0.000 1.183 260 F CB 0.700 39.722 39.000 0.036 0.000 1.207 260 F HN 0.015 nan 8.300 nan 0.000 0.555 261 N N 0.000 118.844 118.700 0.240 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.126 53.050 0.126 0.000 0.885 261 N CB 0.000 38.539 38.487 0.088 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667