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 3o8x_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGCEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TCPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PSXXXXXRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.376 175.510 -0.223 0.000 1.280 7 N CA 0.000 52.931 53.050 -0.199 0.000 0.885 7 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 8 Y N 0.578 120.851 120.300 -0.046 0.000 2.308 8 Y HA 0.306 4.834 4.550 -0.038 0.000 0.329 8 Y C 1.030 176.953 175.900 0.039 0.000 1.111 8 Y CA 0.136 58.245 58.100 0.015 0.000 1.179 8 Y CB 1.271 39.759 38.460 0.046 0.000 1.201 8 Y HN -0.071 nan 8.280 nan 0.000 0.483 9 T N 5.047 119.750 114.554 0.249 0.000 2.744 9 T HA 0.226 4.553 4.350 -0.038 0.000 0.291 9 T C -1.009 173.918 174.700 0.378 0.000 0.957 9 T CA -0.470 61.788 62.100 0.263 0.000 1.002 9 T CB 0.039 69.020 68.868 0.189 0.000 0.919 9 T HN 0.363 nan 8.240 nan 0.000 0.468 10 F N 4.464 124.548 119.950 0.224 0.000 2.405 10 F HA 0.515 5.019 4.527 -0.038 0.000 0.355 10 F C 0.280 176.232 175.800 0.253 0.000 1.121 10 F CA -1.004 57.131 58.000 0.224 0.000 1.112 10 F CB 0.448 39.540 39.000 0.154 0.000 1.126 10 F HN 0.354 nan 8.300 nan 0.000 0.481 11 R N 5.893 126.256 120.500 -0.228 0.000 2.476 11 R HA 0.465 4.782 4.340 -0.038 0.000 0.305 11 R C -1.536 174.632 176.300 -0.221 0.000 0.965 11 R CA -0.738 55.322 56.100 -0.067 0.000 0.867 11 R CB 1.340 31.767 30.300 0.211 0.000 1.176 11 R HN 0.621 nan 8.270 nan 0.000 0.447 12 C N 4.675 123.854 119.300 -0.202 0.000 2.273 12 C HA 0.473 4.910 4.460 -0.038 0.000 0.328 12 C C 0.238 175.253 174.990 0.041 0.000 1.275 12 C CA -0.774 58.171 59.018 -0.122 0.000 1.704 12 C CB -0.225 27.423 27.740 -0.154 0.000 2.326 12 C HN 0.620 nan 8.230 nan 0.000 0.517 13 L N 3.924 125.198 121.223 0.085 0.000 2.318 13 L HA 0.430 4.747 4.340 -0.038 0.000 0.277 13 L C 0.033 176.962 176.870 0.097 0.000 1.008 13 L CA 0.066 54.988 54.840 0.138 0.000 0.846 13 L CB 0.752 42.943 42.059 0.219 0.000 1.220 13 L HN 0.705 nan 8.230 nan 0.000 0.423 14 Q N 5.704 125.557 119.800 0.089 0.000 2.278 14 Q HA 0.522 4.839 4.340 -0.038 0.000 0.257 14 Q C -0.857 175.190 176.000 0.078 0.000 0.928 14 Q CA -0.550 55.285 55.803 0.053 0.000 0.932 14 Q CB 1.673 30.426 28.738 0.025 0.000 1.221 14 Q HN 0.621 nan 8.270 nan 0.000 0.434 15 M N 1.155 120.786 119.600 0.053 0.000 2.190 15 M HA 0.557 5.014 4.480 -0.038 0.000 0.312 15 M C -1.380 174.942 176.300 0.036 0.000 0.990 15 M CA -0.646 54.701 55.300 0.077 0.000 0.927 15 M CB 1.996 34.645 32.600 0.081 0.000 1.571 15 M HN 0.198 nan 8.290 nan 0.000 0.427 16 S N 1.955 117.716 115.700 0.102 0.000 2.519 16 S HA 0.646 5.093 4.470 -0.038 0.000 0.309 16 S C -0.648 173.956 174.600 0.007 0.000 1.100 16 S CA -0.573 57.644 58.200 0.029 0.000 1.059 16 S CB 2.107 65.492 63.200 0.309 0.000 1.008 16 S HN 0.755 nan 8.310 nan 0.000 0.478 17 S N 2.259 117.834 115.700 -0.209 0.000 2.501 17 S HA 0.696 5.144 4.470 -0.038 0.000 0.301 17 S C -1.236 173.212 174.600 -0.253 0.000 1.096 17 S CA -0.537 57.648 58.200 -0.025 0.000 1.063 17 S CB 0.477 63.780 63.200 0.172 0.000 1.042 17 S HN 0.560 nan 8.310 nan 0.000 0.494 18 F N 1.312 121.411 119.950 0.249 0.000 2.610 18 F HA 0.466 4.970 4.527 -0.038 0.000 0.355 18 F C 0.818 176.731 175.800 0.189 0.000 1.140 18 F CA -0.814 57.320 58.000 0.223 0.000 1.037 18 F CB 1.013 40.191 39.000 0.297 0.000 1.287 18 F HN 0.733 nan 8.300 nan 0.000 0.457 19 A N 2.603 125.600 122.820 0.295 0.000 1.935 19 A HA 0.134 4.432 4.320 -0.038 0.000 0.214 19 A C 0.716 178.262 177.584 -0.063 0.000 1.178 19 A CA 1.520 53.593 52.037 0.059 0.000 0.640 19 A CB -0.299 18.556 19.000 -0.242 0.000 0.825 19 A HN 0.771 nan 8.150 nan 0.000 0.447 20 N N -3.536 114.982 118.700 -0.303 0.000 3.588 20 N HA 0.238 4.955 4.740 -0.038 0.000 0.340 20 N C 0.195 175.143 175.510 -0.936 0.000 1.609 20 N CA -0.580 52.186 53.050 -0.473 0.000 0.811 20 N CB 0.027 38.431 38.487 -0.139 0.000 2.184 20 N HN -0.086 nan 8.380 nan 0.000 0.577 21 R N -0.431 119.824 120.500 -0.409 0.000 2.096 21 R HA -0.021 4.297 4.340 -0.038 0.000 0.235 21 R C 1.137 177.364 176.300 -0.123 0.000 1.127 21 R CA 2.223 58.202 56.100 -0.202 0.000 0.968 21 R CB -0.309 30.005 30.300 0.023 0.000 0.861 21 R HN 0.726 nan 8.270 nan 0.000 0.440 22 S N -1.422 114.240 115.700 -0.062 0.000 2.502 22 S HA -0.027 4.421 4.470 -0.038 0.000 0.228 22 S C 0.361 174.986 174.600 0.041 0.000 1.061 22 S CA -0.515 57.688 58.200 0.005 0.000 0.935 22 S CB -0.185 63.032 63.200 0.028 0.000 0.809 22 S HN 0.339 nan 8.310 nan 0.000 0.510 23 W N 2.819 124.034 121.300 -0.141 0.000 2.322 23 W HA 0.669 5.306 4.660 -0.038 0.000 0.307 23 W C -0.144 176.281 176.519 -0.157 0.000 1.220 23 W CA 0.136 57.404 57.345 -0.129 0.000 1.210 23 W CB 0.948 30.336 29.460 -0.119 0.000 1.223 23 W HN 0.179 nan 8.180 nan 0.000 0.511 24 S N 5.320 120.667 115.700 -0.588 0.000 2.537 24 S HA 0.701 5.149 4.470 -0.038 0.000 0.270 24 S C -1.267 172.742 174.600 -0.985 0.000 1.142 24 S CA -1.033 56.770 58.200 -0.662 0.000 0.870 24 S CB 1.028 63.975 63.200 -0.423 0.000 1.112 24 S HN 0.661 nan 8.310 nan 0.000 0.466 25 R N 0.984 120.961 120.500 -0.871 0.000 2.698 25 R HA 0.808 5.125 4.340 -0.038 0.000 0.275 25 R C -1.629 174.399 176.300 -0.454 0.000 1.001 25 R CA -0.782 54.930 56.100 -0.647 0.000 0.896 25 R CB 1.590 31.510 30.300 -0.634 0.000 1.218 25 R HN 0.443 nan 8.270 nan 0.000 0.462 26 T N 1.551 115.877 114.554 -0.381 0.000 2.879 26 T HA 0.405 4.732 4.350 -0.038 0.000 0.290 26 T C -1.498 173.005 174.700 -0.328 0.000 0.993 26 T CA -0.757 61.158 62.100 -0.309 0.000 0.975 26 T CB 1.332 70.024 68.868 -0.293 0.000 0.981 26 T HN 0.540 nan 8.240 nan 0.000 0.439 27 D N 1.949 122.219 120.400 -0.218 0.000 2.780 27 D HA 0.548 5.166 4.640 -0.038 0.000 0.242 27 D C -0.769 175.476 176.300 -0.090 0.000 1.135 27 D CA -0.530 53.366 54.000 -0.172 0.000 0.859 27 D CB 2.367 43.110 40.800 -0.095 0.000 1.530 27 D HN 0.480 nan 8.370 nan 0.000 0.493 28 S N 0.195 115.870 115.700 -0.042 0.000 2.568 28 S HA 0.744 5.192 4.470 -0.038 0.000 0.293 28 S C -0.087 174.540 174.600 0.045 0.000 1.089 28 S CA -0.871 57.347 58.200 0.030 0.000 0.945 28 S CB 2.216 65.453 63.200 0.061 0.000 1.077 28 S HN 0.395 nan 8.310 nan 0.000 0.485 29 V N -1.129 118.800 119.914 0.025 0.000 3.001 29 V HA 0.951 5.048 4.120 -0.038 0.000 0.314 29 V C -0.980 175.049 176.094 -0.108 0.000 1.099 29 V CA -0.818 61.437 62.300 -0.075 0.000 0.989 29 V CB 1.584 33.314 31.823 -0.154 0.000 1.040 29 V HN 0.678 nan 8.190 nan 0.000 0.434 30 V N 2.264 122.042 119.914 -0.227 0.000 2.588 30 V HA 0.577 4.674 4.120 -0.038 0.000 0.304 30 V C -1.168 174.751 176.094 -0.292 0.000 1.042 30 V CA -0.308 61.892 62.300 -0.167 0.000 0.877 30 V CB 1.710 33.541 31.823 0.014 0.000 0.996 30 V HN 1.005 nan 8.190 nan 0.000 0.425 31 W N 4.368 125.659 121.300 -0.015 0.000 2.666 31 W HA 0.745 5.383 4.660 -0.037 0.000 0.334 31 W C -0.735 175.877 176.519 0.155 0.000 1.051 31 W CA -0.703 56.691 57.345 0.081 0.000 1.224 31 W CB 1.792 31.306 29.460 0.091 0.000 1.405 31 W HN 0.358 nan 8.180 nan 0.000 0.513 32 L N 3.936 125.463 121.223 0.507 0.000 2.294 32 L HA 0.755 5.072 4.340 -0.038 0.000 0.283 32 L C 0.659 177.809 176.870 0.467 0.000 1.015 32 L CA 0.693 55.834 54.840 0.501 0.000 0.831 32 L CB 0.371 42.703 42.059 0.454 0.000 1.217 32 L HN 0.790 nan 8.230 nan 0.000 0.420 33 G N 4.499 113.575 108.800 0.459 0.000 2.591 33 G HA2 -0.380 3.557 3.960 -0.038 0.000 0.298 33 G HA3 -0.380 3.557 3.960 -0.038 0.000 0.298 33 G C 0.273 175.395 174.900 0.369 0.000 1.195 33 G CA 0.571 45.931 45.100 0.435 0.000 0.989 33 G HN 0.957 nan 8.290 nan 0.000 0.551 34 D N 0.638 121.283 120.400 0.408 0.000 2.424 34 D HA 0.338 4.955 4.640 -0.038 0.000 0.220 34 D C 0.775 177.417 176.300 0.569 0.000 1.150 34 D CA -0.094 54.138 54.000 0.387 0.000 0.831 34 D CB -0.187 40.872 40.800 0.432 0.000 0.981 34 D HN 0.541 nan 8.370 nan 0.000 0.500 35 L N 0.732 122.318 121.223 0.605 0.000 2.307 35 L HA 0.358 4.676 4.340 -0.038 0.000 0.284 35 L C 0.304 177.414 176.870 0.400 0.000 1.023 35 L CA -0.855 54.267 54.840 0.471 0.000 0.810 35 L CB 2.167 44.435 42.059 0.348 0.000 1.231 35 L HN -0.020 nan 8.230 nan 0.000 0.423 36 Q N 0.950 120.755 119.800 0.008 0.000 2.286 36 Q HA 0.131 4.449 4.340 -0.038 0.000 0.257 36 Q C 0.563 176.352 176.000 -0.352 0.000 0.941 36 Q CA -0.012 55.477 55.803 -0.522 0.000 0.912 36 Q CB 1.314 29.499 28.738 -0.922 0.000 1.192 36 Q HN 0.823 nan 8.270 nan 0.000 0.410 37 T N -0.193 114.180 114.554 -0.302 0.000 2.999 37 T HA 0.183 4.510 4.350 -0.038 0.000 0.247 37 T C -0.037 174.312 174.700 -0.585 0.000 1.012 37 T CA 0.178 62.023 62.100 -0.424 0.000 1.048 37 T CB 0.183 68.953 68.868 -0.162 0.000 1.020 37 T HN 0.665 nan 8.240 nan 0.000 0.478 38 H N 0.654 119.640 119.070 -0.140 0.000 2.977 38 H HA 0.824 5.357 4.556 -0.038 0.000 0.350 38 H C -0.648 174.616 175.328 -0.106 0.000 1.238 38 H CA -1.186 54.840 56.048 -0.038 0.000 1.124 38 H CB 1.512 31.331 29.762 0.094 0.000 1.866 38 H HN 0.445 nan 8.280 nan 0.000 0.550 39 R N 0.188 120.756 120.500 0.113 0.000 2.680 39 R HA 0.524 4.841 4.340 -0.038 0.000 0.269 39 R C -2.215 174.210 176.300 0.208 0.000 1.026 39 R CA -1.043 55.102 56.100 0.076 0.000 0.889 39 R CB 1.851 32.148 30.300 -0.005 0.000 1.241 39 R HN 0.589 nan 8.270 nan 0.000 0.463 40 W N 2.834 124.107 121.300 -0.044 0.000 2.740 40 W HA 0.411 5.048 4.660 -0.038 0.000 0.316 40 W C -1.369 175.119 176.519 -0.053 0.000 1.020 40 W CA -0.845 56.471 57.345 -0.047 0.000 1.278 40 W CB 1.916 31.335 29.460 -0.068 0.000 1.224 40 W HN 0.705 nan 8.180 nan 0.000 0.393 41 S N 3.735 119.501 115.700 0.110 0.000 2.537 41 S HA 0.122 4.569 4.470 -0.038 0.000 0.275 41 S C 1.179 175.648 174.600 -0.220 0.000 1.272 41 S CA 0.138 58.297 58.200 -0.067 0.000 1.050 41 S CB 1.053 64.250 63.200 -0.004 0.000 0.961 41 S HN 0.570 nan 8.310 nan 0.000 0.496 42 N N 3.111 121.643 118.700 -0.281 0.000 2.133 42 N HA -0.194 4.523 4.740 -0.038 0.000 0.193 42 N C 0.903 176.286 175.510 -0.212 0.000 1.012 42 N CA 2.479 55.335 53.050 -0.324 0.000 0.871 42 N CB -0.104 38.201 38.487 -0.304 0.000 1.011 42 N HN 0.715 nan 8.380 nan 0.000 0.435 43 D N -0.983 119.342 120.400 -0.124 0.000 2.224 43 D HA -0.061 4.556 4.640 -0.038 0.000 0.205 43 D C 0.535 176.829 176.300 -0.010 0.000 0.965 43 D CA 0.504 54.465 54.000 -0.066 0.000 0.852 43 D CB -0.454 40.322 40.800 -0.041 0.000 0.947 43 D HN 0.130 nan 8.370 nan 0.000 0.494 44 S N -0.196 115.528 115.700 0.040 0.000 2.523 44 S HA 0.396 4.843 4.470 -0.038 0.000 0.275 44 S C 1.037 175.794 174.600 0.261 0.000 1.281 44 S CA -0.333 57.953 58.200 0.143 0.000 1.050 44 S CB 1.469 64.795 63.200 0.211 0.000 0.937 44 S HN 0.158 nan 8.310 nan 0.000 0.492 45 A N 4.073 127.009 122.820 0.193 0.000 2.066 45 A HA 0.187 4.485 4.320 -0.038 0.000 0.218 45 A C 1.162 178.903 177.584 0.262 0.000 1.157 45 A CA 1.200 53.369 52.037 0.220 0.000 0.670 45 A CB -0.606 18.459 19.000 0.107 0.000 0.804 45 A HN 0.903 nan 8.150 nan 0.000 0.453 46 T N -3.010 111.639 114.554 0.157 0.000 2.916 46 T HA 0.690 5.017 4.350 -0.038 0.000 0.292 46 T C -0.291 174.204 174.700 -0.343 0.000 1.064 46 T CA -0.760 61.262 62.100 -0.129 0.000 1.011 46 T CB 1.274 70.078 68.868 -0.108 0.000 1.152 46 T HN 0.104 nan 8.240 nan 0.000 0.510 47 I N 1.886 122.071 120.570 -0.642 0.000 2.519 47 I HA 0.330 4.477 4.170 -0.038 0.000 0.287 47 I C 0.451 176.457 176.117 -0.186 0.000 1.047 47 I CA -0.476 60.511 61.300 -0.522 0.000 1.381 47 I CB 1.323 39.031 38.000 -0.485 0.000 1.417 47 I HN 0.633 nan 8.210 nan 0.000 0.540 48 S N 5.131 120.792 115.700 -0.065 0.000 2.565 48 S HA 0.549 4.997 4.470 -0.038 0.000 0.290 48 S C -0.510 174.072 174.600 -0.031 0.000 1.150 48 S CA -0.559 57.574 58.200 -0.113 0.000 1.058 48 S CB 0.956 64.130 63.200 -0.043 0.000 1.032 48 S HN 0.185 nan 8.310 nan 0.000 0.510 49 F N 2.079 121.947 119.950 -0.136 0.000 2.410 49 F HA 0.293 4.798 4.527 -0.038 0.000 0.348 49 F C 1.885 177.488 175.800 -0.328 0.000 1.106 49 F CA -1.278 56.520 58.000 -0.336 0.000 1.163 49 F CB 0.678 39.461 39.000 -0.362 0.000 1.129 49 F HN 0.677 nan 8.300 nan 0.000 0.516 50 T N -1.387 113.025 114.554 -0.236 0.000 3.069 50 T HA 0.242 4.569 4.350 -0.038 0.000 0.252 50 T C 0.414 174.882 174.700 -0.387 0.000 1.053 50 T CA -0.068 61.870 62.100 -0.269 0.000 0.964 50 T CB 0.119 68.820 68.868 -0.279 0.000 1.005 50 T HN 0.185 nan 8.240 nan 0.000 0.532 51 K N 1.398 121.444 120.400 -0.591 0.000 2.422 51 K HA 0.396 4.694 4.320 -0.038 0.000 0.251 51 K C -2.446 173.690 176.600 -0.774 0.000 0.933 51 K CA -2.422 53.353 56.287 -0.855 0.000 0.798 51 K CB 2.281 33.757 32.500 -1.707 0.000 1.238 51 K HN -0.282 nan 8.250 nan 0.000 0.428 52 P HA -0.135 nan 4.420 nan 0.000 0.218 52 P C 0.753 177.844 177.300 -0.349 0.000 1.148 52 P CA 1.390 64.310 63.100 -0.301 0.000 0.822 52 P CB 0.008 31.653 31.700 -0.091 0.000 0.784 53 W N -1.705 119.406 121.300 -0.315 0.000 3.388 53 W HA 0.362 4.999 4.660 -0.038 0.000 0.324 53 W C 0.581 176.794 176.519 -0.510 0.000 1.250 53 W CA -0.230 56.902 57.345 -0.355 0.000 1.809 53 W CB -1.584 27.718 29.460 -0.263 0.000 1.083 53 W HN -0.136 nan 8.180 nan 0.000 0.685 54 S N 1.134 116.266 115.700 -0.947 0.000 2.469 54 S HA -0.244 4.204 4.470 -0.038 0.000 0.238 54 S C 1.736 175.785 174.600 -0.918 0.000 0.998 54 S CA 1.354 58.906 58.200 -1.080 0.000 0.957 54 S CB -0.233 62.117 63.200 -1.416 0.000 0.764 54 S HN 0.399 nan 8.310 nan 0.000 0.514 55 Q N 0.527 119.674 119.800 -1.087 0.000 2.472 55 Q HA 0.157 4.474 4.340 -0.038 0.000 0.208 55 Q C 1.348 177.304 176.000 -0.074 0.000 0.958 55 Q CA 0.470 55.906 55.803 -0.611 0.000 0.932 55 Q CB -0.220 28.200 28.738 -0.531 0.000 1.007 55 Q HN 0.527 nan 8.270 nan 0.000 0.508 56 G N 1.292 110.003 108.800 -0.148 0.000 2.583 56 G HA2 -0.325 3.612 3.960 -0.038 0.000 0.292 56 G HA3 -0.325 3.612 3.960 -0.038 0.000 0.292 56 G C 0.134 175.003 174.900 -0.052 0.000 1.203 56 G CA 0.334 45.350 45.100 -0.139 0.000 0.987 56 G HN 0.301 nan 8.290 nan 0.000 0.554 57 K N 0.565 120.960 120.400 -0.009 0.000 2.440 57 K HA 0.358 4.656 4.320 -0.038 0.000 0.206 57 K C 0.886 177.533 176.600 0.078 0.000 1.025 57 K CA -0.147 56.149 56.287 0.015 0.000 1.135 57 K CB 0.060 32.553 32.500 -0.013 0.000 0.856 57 K HN 0.445 nan 8.250 nan 0.000 0.502 58 L N 2.384 123.701 121.223 0.156 0.000 2.416 58 L HA 0.043 4.361 4.340 -0.038 0.000 0.272 58 L C 1.151 178.105 176.870 0.139 0.000 1.161 58 L CA -0.098 54.853 54.840 0.186 0.000 0.845 58 L CB 0.473 42.712 42.059 0.300 0.000 1.119 58 L HN 0.106 nan 8.230 nan 0.000 0.464 59 S N 1.883 117.656 115.700 0.121 0.000 2.596 59 S HA 0.086 4.533 4.470 -0.038 0.000 0.260 59 S C 0.988 175.679 174.600 0.153 0.000 1.336 59 S CA -0.677 57.585 58.200 0.104 0.000 0.993 59 S CB 0.785 64.030 63.200 0.075 0.000 0.923 59 S HN 0.608 nan 8.310 nan 0.000 0.567 60 N N 1.146 119.925 118.700 0.132 0.000 2.104 60 N HA -0.134 4.583 4.740 -0.038 0.000 0.190 60 N C 1.877 177.481 175.510 0.158 0.000 1.024 60 N CA 1.579 54.730 53.050 0.169 0.000 0.853 60 N CB -0.628 37.931 38.487 0.119 0.000 1.008 60 N HN 0.695 nan 8.380 nan 0.000 0.424 61 Q N 0.767 120.625 119.800 0.097 0.000 2.030 61 Q HA -0.169 4.148 4.340 -0.038 0.000 0.204 61 Q C 2.055 178.097 176.000 0.069 0.000 0.986 61 Q CA 1.428 57.268 55.803 0.061 0.000 0.843 61 Q CB -0.196 28.562 28.738 0.034 0.000 0.904 61 Q HN 0.522 nan 8.270 nan 0.000 0.420 62 Q N -0.440 119.418 119.800 0.096 0.000 2.096 62 Q HA -0.190 4.127 4.340 -0.038 0.000 0.204 62 Q C 1.788 177.860 176.000 0.120 0.000 0.982 62 Q CA 1.282 57.138 55.803 0.088 0.000 0.850 62 Q CB -0.298 28.503 28.738 0.105 0.000 0.901 62 Q HN 0.548 nan 8.270 nan 0.000 0.422 63 W N 1.676 122.983 121.300 0.011 0.000 2.379 63 W HA -0.186 4.451 4.660 -0.038 0.000 0.307 63 W C 1.438 177.957 176.519 -0.000 0.000 1.200 63 W CA 1.144 58.499 57.345 0.017 0.000 1.297 63 W CB 0.152 29.673 29.460 0.101 0.000 1.140 63 W HN 0.145 nan 8.180 nan 0.000 0.507 64 E N 0.771 120.948 120.200 -0.037 0.000 2.085 64 E HA -0.286 4.041 4.350 -0.038 0.000 0.194 64 E C 1.856 178.331 176.600 -0.208 0.000 0.994 64 E CA 1.874 58.176 56.400 -0.163 0.000 0.801 64 E CB -0.621 29.059 29.700 -0.034 0.000 0.743 64 E HN 0.340 nan 8.360 nan 0.000 0.453 65 K N 0.732 121.049 120.400 -0.139 0.000 2.097 65 K HA -0.149 4.149 4.320 -0.038 0.000 0.206 65 K C 2.161 178.650 176.600 -0.184 0.000 1.049 65 K CA 0.754 56.970 56.287 -0.118 0.000 0.933 65 K CB -0.148 32.303 32.500 -0.080 0.000 0.717 65 K HN 0.004 nan 8.250 nan 0.000 0.442 66 L N 1.407 122.452 121.223 -0.297 0.000 2.044 66 L HA -0.091 4.227 4.340 -0.038 0.000 0.205 66 L C 2.534 179.133 176.870 -0.451 0.000 1.075 66 L CA 1.728 56.337 54.840 -0.386 0.000 0.747 66 L CB -0.707 41.124 42.059 -0.381 0.000 0.903 66 L HN 0.381 nan 8.230 nan 0.000 0.435 67 Q N -1.357 118.007 119.800 -0.726 0.000 2.061 67 Q HA -0.314 4.003 4.340 -0.038 0.000 0.204 67 Q C 2.366 178.200 176.000 -0.276 0.000 0.984 67 Q CA 2.039 57.471 55.803 -0.618 0.000 0.846 67 Q CB -0.430 27.820 28.738 -0.812 0.000 0.902 67 Q HN 0.690 nan 8.270 nan 0.000 0.421 68 H N -0.187 118.711 119.070 -0.287 0.000 2.319 68 H HA -0.190 4.344 4.556 -0.038 0.000 0.299 68 H C 2.116 177.370 175.328 -0.123 0.000 1.092 68 H CA 1.934 57.887 56.048 -0.159 0.000 1.302 68 H CB -0.125 29.556 29.762 -0.135 0.000 1.373 68 H HN 0.334 nan 8.280 nan 0.000 0.497 69 M N -0.210 119.260 119.600 -0.217 0.000 2.124 69 M HA -0.264 4.193 4.480 -0.038 0.000 0.253 69 M C 1.947 178.060 176.300 -0.311 0.000 1.077 69 M CA 2.048 57.150 55.300 -0.330 0.000 1.085 69 M CB -0.312 31.978 32.600 -0.516 0.000 1.320 69 M HN 0.178 nan 8.290 nan 0.000 0.404 70 F N -0.709 119.169 119.950 -0.121 0.000 2.270 70 F HA -0.064 4.440 4.527 -0.038 0.000 0.295 70 F C 2.414 178.362 175.800 0.247 0.000 1.087 70 F CA 1.061 59.102 58.000 0.067 0.000 1.365 70 F CB -0.732 38.219 39.000 -0.082 0.000 1.056 70 F HN 0.174 nan 8.300 nan 0.000 0.506 71 Q N -0.168 119.766 119.800 0.223 0.000 2.096 71 Q HA -0.174 4.144 4.340 -0.038 0.000 0.204 71 Q C 2.312 178.399 176.000 0.144 0.000 0.982 71 Q CA 1.872 57.824 55.803 0.248 0.000 0.850 71 Q CB -0.379 28.391 28.738 0.053 0.000 0.901 71 Q HN 0.259 nan 8.270 nan 0.000 0.422 72 V N -0.152 119.750 119.914 -0.020 0.000 2.453 72 V HA -0.243 3.854 4.120 -0.038 0.000 0.247 72 V C 1.858 178.013 176.094 0.101 0.000 1.048 72 V CA 1.696 63.983 62.300 -0.022 0.000 1.049 72 V CB -0.688 31.053 31.823 -0.136 0.000 0.672 72 V HN 0.415 nan 8.190 nan 0.000 0.457 73 Y N 1.518 121.860 120.300 0.070 0.000 2.165 73 Y HA -0.260 4.267 4.550 -0.038 0.000 0.286 73 Y C 2.720 178.745 175.900 0.207 0.000 1.155 73 Y CA 2.163 60.352 58.100 0.147 0.000 1.164 73 Y CB -0.309 38.253 38.460 0.170 0.000 0.978 73 Y HN 0.059 nan 8.280 nan 0.000 0.513 74 R N -0.281 120.238 120.500 0.032 0.000 2.073 74 R HA -0.141 4.176 4.340 -0.038 0.000 0.234 74 R C 2.104 178.339 176.300 -0.107 0.000 1.134 74 R CA 1.912 57.920 56.100 -0.153 0.000 0.952 74 R CB -0.513 29.706 30.300 -0.136 0.000 0.850 74 R HN 0.366 nan 8.270 nan 0.000 0.433 75 V N -0.011 119.882 119.914 -0.036 0.000 2.358 75 V HA -0.199 3.898 4.120 -0.038 0.000 0.246 75 V C 2.175 178.262 176.094 -0.012 0.000 1.047 75 V CA 2.013 64.299 62.300 -0.025 0.000 1.035 75 V CB -0.150 31.669 31.823 -0.005 0.000 0.658 75 V HN 0.353 nan 8.190 nan 0.000 0.452 76 S N -0.517 115.180 115.700 -0.005 0.000 2.371 76 S HA -0.110 4.337 4.470 -0.038 0.000 0.224 76 S C 1.756 176.361 174.600 0.009 0.000 1.029 76 S CA 1.410 59.618 58.200 0.015 0.000 0.978 76 S CB -0.404 62.830 63.200 0.055 0.000 0.833 76 S HN 0.613 nan 8.310 nan 0.000 0.466 77 F N 2.743 122.557 119.950 -0.226 0.000 2.126 77 F HA -0.204 4.300 4.527 -0.038 0.000 0.299 77 F C 2.370 178.146 175.800 -0.040 0.000 1.096 77 F CA 1.664 59.535 58.000 -0.215 0.000 1.255 77 F CB -0.811 37.855 39.000 -0.556 0.000 0.997 77 F HN 0.102 nan 8.300 nan 0.000 0.479 78 T N 0.969 115.544 114.554 0.035 0.000 2.652 78 T HA -0.236 4.091 4.350 -0.038 0.000 0.267 78 T C 2.174 176.889 174.700 0.025 0.000 1.039 78 T CA 1.585 63.754 62.100 0.115 0.000 1.153 78 T CB -0.400 68.520 68.868 0.087 0.000 0.863 78 T HN 0.216 nan 8.240 nan 0.000 0.428 79 R N 0.820 121.309 120.500 -0.018 0.000 2.115 79 R HA -0.104 4.213 4.340 -0.038 0.000 0.230 79 R C 1.706 177.958 176.300 -0.080 0.000 1.111 79 R CA 1.402 57.487 56.100 -0.024 0.000 0.976 79 R CB -0.418 29.874 30.300 -0.013 0.000 0.870 79 R HN 0.319 nan 8.270 nan 0.000 0.445 80 D N 0.645 120.966 120.400 -0.132 0.000 2.117 80 D HA -0.134 4.483 4.640 -0.038 0.000 0.197 80 D C 1.880 178.023 176.300 -0.261 0.000 0.987 80 D CA 0.835 54.735 54.000 -0.167 0.000 0.829 80 D CB -0.083 40.628 40.800 -0.147 0.000 0.961 80 D HN 0.145 nan 8.370 nan 0.000 0.460 81 I N 0.986 121.293 120.570 -0.437 0.000 2.286 81 I HA -0.217 3.930 4.170 -0.038 0.000 0.248 81 I C 2.183 178.077 176.117 -0.371 0.000 1.115 81 I CA 1.221 62.195 61.300 -0.544 0.000 1.392 81 I CB -1.027 36.375 38.000 -0.997 0.000 1.065 81 I HN 0.158 nan 8.210 nan 0.000 0.418 82 Q N -0.063 119.605 119.800 -0.219 0.000 2.124 82 Q HA -0.232 4.085 4.340 -0.038 0.000 0.202 82 Q C 2.065 178.043 176.000 -0.037 0.000 0.977 82 Q CA 1.368 57.156 55.803 -0.025 0.000 0.850 82 Q CB -0.031 28.745 28.738 0.063 0.000 0.901 82 Q HN 0.361 nan 8.270 nan 0.000 0.429 83 E N 0.527 120.682 120.200 -0.076 0.000 2.170 83 E HA -0.023 4.304 4.350 -0.038 0.000 0.191 83 E C 1.707 178.257 176.600 -0.083 0.000 0.981 83 E CA 0.457 56.821 56.400 -0.060 0.000 0.830 83 E CB 0.072 29.740 29.700 -0.053 0.000 0.775 83 E HN 0.244 nan 8.360 nan 0.000 0.470 84 L N -0.575 120.574 121.223 -0.123 0.000 2.093 84 L HA -0.148 4.169 4.340 -0.038 0.000 0.208 84 L C 2.182 178.963 176.870 -0.148 0.000 1.085 84 L CA 0.628 55.392 54.840 -0.127 0.000 0.755 84 L CB -0.342 41.627 42.059 -0.150 0.000 0.904 84 L HN 0.070 nan 8.230 nan 0.000 0.435 85 V N -0.028 119.773 119.914 -0.188 0.000 2.295 85 V HA -0.301 3.797 4.120 -0.038 0.000 0.246 85 V C 2.419 178.399 176.094 -0.190 0.000 1.049 85 V CA 1.755 63.900 62.300 -0.258 0.000 1.024 85 V CB -0.603 30.968 31.823 -0.420 0.000 0.648 85 V HN 0.435 nan 8.190 nan 0.000 0.447 86 K N -0.532 119.803 120.400 -0.109 0.000 2.160 86 K HA -0.236 4.061 4.320 -0.038 0.000 0.206 86 K C 2.116 178.670 176.600 -0.078 0.000 1.047 86 K CA 1.956 58.201 56.287 -0.071 0.000 0.930 86 K CB -0.278 32.203 32.500 -0.032 0.000 0.720 86 K HN 0.410 nan 8.250 nan 0.000 0.450 87 M N -0.063 119.486 119.600 -0.085 0.000 2.236 87 M HA -0.062 4.396 4.480 -0.038 0.000 0.266 87 M C 1.650 177.900 176.300 -0.084 0.000 1.070 87 M CA 1.206 56.464 55.300 -0.069 0.000 1.137 87 M CB 0.274 32.840 32.600 -0.057 0.000 1.378 87 M HN 0.036 nan 8.290 nan 0.000 0.426 88 M N -0.186 119.336 119.600 -0.131 0.000 2.435 88 M HA 0.129 4.586 4.480 -0.038 0.000 0.265 88 M C 1.193 177.381 176.300 -0.187 0.000 1.104 88 M CA 0.331 55.526 55.300 -0.174 0.000 1.140 88 M CB -1.309 31.109 32.600 -0.303 0.000 1.372 88 M HN 0.290 nan 8.290 nan 0.000 0.456 89 S N 2.711 118.306 115.700 -0.174 0.000 2.568 89 S HA 0.164 4.611 4.470 -0.038 0.000 0.282 89 S C -1.342 173.188 174.600 -0.117 0.000 1.338 89 S CA -0.808 57.294 58.200 -0.163 0.000 1.045 89 S CB 0.196 63.311 63.200 -0.142 0.000 0.873 89 S HN 0.227 nan 8.310 nan 0.000 0.516 90 P HA 0.184 nan 4.420 nan 0.000 0.255 90 P C 0.831 178.034 177.300 -0.161 0.000 1.301 90 P CA -0.084 62.944 63.100 -0.120 0.000 0.817 90 P CB 0.164 31.814 31.700 -0.082 0.000 1.259 91 K N 1.147 121.427 120.400 -0.201 0.000 2.015 91 K HA -0.145 4.152 4.320 -0.038 0.000 0.216 91 K C 0.791 177.173 176.600 -0.363 0.000 1.052 91 K CA 1.451 57.571 56.287 -0.279 0.000 0.937 91 K CB -0.074 32.219 32.500 -0.345 0.000 0.719 91 K HN 0.071 nan 8.250 nan 0.000 0.446 92 E N 0.200 120.145 120.200 -0.425 0.000 2.227 92 E HA 0.325 4.652 4.350 -0.038 0.000 0.268 92 E C -1.189 175.228 176.600 -0.305 0.000 0.907 92 E CA -0.622 55.536 56.400 -0.403 0.000 0.786 92 E CB 1.842 31.179 29.700 -0.604 0.000 1.191 92 E HN 0.255 nan 8.360 nan 0.000 0.411 93 D N -0.299 119.957 120.400 -0.241 0.000 2.599 93 D HA 0.258 4.875 4.640 -0.038 0.000 0.252 93 D C -1.162 175.011 176.300 -0.212 0.000 1.232 93 D CA -0.531 53.296 54.000 -0.289 0.000 0.819 93 D CB 0.743 41.446 40.800 -0.163 0.000 1.401 93 D HN 0.233 nan 8.370 nan 0.000 0.429 94 Y N 0.532 120.834 120.300 0.002 0.000 2.550 94 Y HA 0.250 4.777 4.550 -0.038 0.000 0.343 94 Y C -1.151 174.752 175.900 0.005 0.000 1.245 94 Y CA -0.990 57.127 58.100 0.029 0.000 1.462 94 Y CB -0.025 38.469 38.460 0.057 0.000 1.340 94 Y HN 0.143 nan 8.280 nan 0.000 0.604 95 P HA 0.247 nan 4.420 nan 0.000 0.275 95 P C -0.793 176.607 177.300 0.168 0.000 1.228 95 P CA 0.187 63.409 63.100 0.204 0.000 0.786 95 P CB 1.122 32.876 31.700 0.089 0.000 0.927 96 I N 1.238 121.974 120.570 0.278 0.000 2.582 96 I HA 0.297 4.444 4.170 -0.038 0.000 0.292 96 I C -0.119 176.160 176.117 0.271 0.000 1.066 96 I CA -0.762 60.639 61.300 0.168 0.000 1.053 96 I CB 2.517 40.633 38.000 0.195 0.000 1.241 96 I HN 0.272 nan 8.210 nan 0.000 0.421 97 E N 6.028 126.285 120.200 0.095 0.000 2.191 97 E HA 0.616 4.943 4.350 -0.038 0.000 0.263 97 E C -1.578 175.146 176.600 0.207 0.000 0.881 97 E CA -0.331 56.180 56.400 0.184 0.000 0.757 97 E CB 1.565 31.326 29.700 0.102 0.000 1.147 97 E HN 0.398 nan 8.360 nan 0.000 0.414 98 I N 3.598 124.400 120.570 0.387 0.000 2.404 98 I HA 0.336 4.484 4.170 -0.038 0.000 0.293 98 I C -0.369 175.962 176.117 0.357 0.000 0.992 98 I CA -0.431 61.131 61.300 0.436 0.000 1.149 98 I CB 1.774 40.148 38.000 0.622 0.000 1.315 98 I HN 0.454 nan 8.210 nan 0.000 0.446 99 Q N 5.585 125.571 119.800 0.310 0.000 2.356 99 Q HA 0.661 4.979 4.340 -0.038 0.000 0.270 99 Q C -1.560 174.602 176.000 0.270 0.000 1.058 99 Q CA -0.814 55.137 55.803 0.247 0.000 0.802 99 Q CB 3.030 31.895 28.738 0.211 0.000 1.303 99 Q HN 0.408 nan 8.270 nan 0.000 0.444 100 L N 1.109 122.467 121.223 0.226 0.000 2.346 100 L HA 0.599 4.917 4.340 -0.038 0.000 0.276 100 L C -0.772 176.237 176.870 0.232 0.000 1.006 100 L CA -0.130 54.859 54.840 0.249 0.000 0.817 100 L CB 2.258 44.433 42.059 0.193 0.000 1.272 100 L HN 0.530 nan 8.230 nan 0.000 0.421 101 S N 2.825 118.699 115.700 0.290 0.000 2.707 101 S HA 0.928 5.376 4.470 -0.038 0.000 0.303 101 S C -1.091 173.739 174.600 0.383 0.000 1.132 101 S CA -0.200 58.176 58.200 0.294 0.000 1.046 101 S CB 1.068 64.422 63.200 0.256 0.000 1.004 101 S HN 0.816 nan 8.310 nan 0.000 0.483 102 A N 3.238 126.190 122.820 0.220 0.000 2.515 102 A HA 1.041 5.338 4.320 -0.038 0.000 0.298 102 A C 0.291 177.638 177.584 -0.394 0.000 1.059 102 A CA -0.173 51.822 52.037 -0.071 0.000 0.698 102 A CB 1.240 20.242 19.000 0.003 0.000 1.289 102 A HN 1.886 nan 8.150 nan 0.000 0.404 103 G N -1.044 107.194 108.800 -0.936 0.000 2.398 103 G HA2 0.554 4.491 3.960 -0.038 0.000 0.251 103 G HA3 0.554 4.491 3.960 -0.038 0.000 0.251 103 G C -0.621 173.829 174.900 -0.750 0.000 1.277 103 G CA 0.418 45.195 45.100 -0.538 0.000 0.927 103 G HN 2.497 nan 8.290 nan 0.000 0.477 104 C N -1.490 117.736 119.300 -0.123 0.000 2.985 104 C HA 0.872 5.310 4.460 -0.038 0.000 0.314 104 C C -0.653 174.477 174.990 0.233 0.000 1.215 104 C CA -0.898 58.160 59.018 0.067 0.000 1.414 104 C CB 1.266 29.054 27.740 0.080 0.000 1.842 104 C HN 1.077 nan 8.230 nan 0.000 0.477 105 E N 2.168 122.491 120.200 0.205 0.000 2.156 105 E HA 0.557 4.885 4.350 -0.038 0.000 0.279 105 E C -0.585 175.869 176.600 -0.243 0.000 0.965 105 E CA -0.459 55.934 56.400 -0.011 0.000 0.789 105 E CB 0.864 30.512 29.700 -0.087 0.000 1.098 105 E HN 0.666 nan 8.360 nan 0.000 0.397 106 M N 3.785 123.243 119.600 -0.237 0.000 2.264 106 M HA 0.308 4.765 4.480 -0.038 0.000 0.352 106 M C -0.997 175.106 176.300 -0.328 0.000 1.173 106 M CA -0.339 54.858 55.300 -0.173 0.000 1.075 106 M CB 0.555 33.145 32.600 -0.015 0.000 1.621 106 M HN 0.511 nan 8.290 nan 0.000 0.457 107 Y N 1.489 121.835 120.300 0.077 0.000 2.650 107 Y HA 0.514 5.041 4.550 -0.038 0.000 0.331 107 Y C -1.684 174.242 175.900 0.043 0.000 1.082 107 Y CA -2.218 55.916 58.100 0.056 0.000 1.171 107 Y CB 0.039 38.530 38.460 0.051 0.000 1.326 107 Y HN 0.500 nan 8.280 nan 0.000 0.513 108 P HA 0.006 nan 4.420 nan 0.000 0.255 108 P C 0.664 178.024 177.300 0.099 0.000 1.161 108 P CA 1.823 64.993 63.100 0.118 0.000 0.768 108 P CB 0.029 31.783 31.700 0.091 0.000 0.746 109 G N 4.665 113.508 108.800 0.072 0.000 3.487 109 G HA2 -0.343 3.594 3.960 -0.038 0.000 0.295 109 G HA3 -0.343 3.594 3.960 -0.038 0.000 0.295 109 G C 0.938 175.872 174.900 0.058 0.000 1.454 109 G CA 0.474 45.606 45.100 0.053 0.000 1.039 109 G HN 0.620 nan 8.290 nan 0.000 0.624 110 N N 1.515 120.254 118.700 0.064 0.000 2.564 110 N HA 0.466 5.183 4.740 -0.038 0.000 0.202 110 N C 1.337 176.900 175.510 0.088 0.000 1.052 110 N CA 1.350 54.436 53.050 0.060 0.000 0.872 110 N CB -0.476 38.035 38.487 0.041 0.000 1.303 110 N HN 1.545 nan 8.380 nan 0.000 0.440 111 A N 1.152 124.039 122.820 0.112 0.000 2.520 111 A HA 0.467 4.765 4.320 -0.038 0.000 0.235 111 A C 0.520 178.265 177.584 0.269 0.000 1.065 111 A CA 0.359 52.486 52.037 0.150 0.000 0.764 111 A CB -0.062 19.000 19.000 0.104 0.000 1.002 111 A HN 0.678 nan 8.150 nan 0.000 0.502 112 S N 0.289 116.153 115.700 0.273 0.000 2.672 112 S HA 0.750 5.198 4.470 -0.038 0.000 0.271 112 S C -1.019 173.773 174.600 0.320 0.000 1.171 112 S CA -0.661 57.738 58.200 0.331 0.000 0.817 112 S CB 1.603 64.902 63.200 0.165 0.000 1.150 112 S HN 0.913 nan 8.310 nan 0.000 0.478 113 E N -0.095 120.299 120.200 0.324 0.000 2.311 113 E HA 0.590 4.917 4.350 -0.038 0.000 0.281 113 E C -1.618 175.150 176.600 0.279 0.000 0.905 113 E CA -0.366 56.227 56.400 0.321 0.000 0.778 113 E CB 2.074 32.050 29.700 0.460 0.000 1.240 113 E HN 0.667 nan 8.360 nan 0.000 0.410 114 S N 3.024 118.853 115.700 0.215 0.000 2.593 114 S HA 0.760 5.207 4.470 -0.038 0.000 0.297 114 S C -0.972 173.764 174.600 0.226 0.000 1.112 114 S CA -0.673 57.591 58.200 0.107 0.000 1.043 114 S CB 0.540 63.757 63.200 0.028 0.000 1.054 114 S HN 0.435 nan 8.310 nan 0.000 0.516 115 F N -0.070 119.963 119.950 0.139 0.000 2.643 115 F HA 0.841 5.346 4.527 -0.037 0.000 0.314 115 F C -1.303 174.578 175.800 0.135 0.000 1.096 115 F CA -1.356 56.720 58.000 0.127 0.000 0.953 115 F CB 1.319 40.255 39.000 -0.107 0.000 1.345 115 F HN 0.463 nan 8.300 nan 0.000 0.468 116 L N 2.373 123.877 121.223 0.468 0.000 2.676 116 L HA 0.444 4.761 4.340 -0.038 0.000 0.262 116 L C -1.914 175.406 176.870 0.750 0.000 0.965 116 L CA -0.079 55.038 54.840 0.462 0.000 0.920 116 L CB 1.321 43.579 42.059 0.332 0.000 1.260 116 L HN 0.932 nan 8.230 nan 0.000 0.422 117 H N 3.408 122.766 119.070 0.480 0.000 2.538 117 H HA 0.618 5.151 4.556 -0.038 0.000 0.353 117 H C -1.038 174.562 175.328 0.453 0.000 1.109 117 H CA -1.021 55.306 56.048 0.464 0.000 1.192 117 H CB 2.748 32.611 29.762 0.167 0.000 1.555 117 H HN 0.254 nan 8.280 nan 0.000 0.518 118 V N 2.260 122.552 119.914 0.630 0.000 2.448 118 V HA 0.511 4.608 4.120 -0.038 0.000 0.295 118 V C -0.143 176.230 176.094 0.466 0.000 1.025 118 V CA -0.762 61.826 62.300 0.479 0.000 0.859 118 V CB 1.357 33.415 31.823 0.392 0.000 0.988 118 V HN 0.858 nan 8.190 nan 0.000 0.431 119 A N 4.541 127.602 122.820 0.402 0.000 2.317 119 A HA 0.854 5.151 4.320 -0.038 0.000 0.327 119 A C -1.193 176.617 177.584 0.376 0.000 1.178 119 A CA -0.396 51.858 52.037 0.362 0.000 0.817 119 A CB 0.919 20.102 19.000 0.305 0.000 1.189 119 A HN 0.786 nan 8.150 nan 0.000 0.489 120 F N 2.253 122.310 119.950 0.179 0.000 2.444 120 F HA 0.392 4.897 4.527 -0.038 0.000 0.342 120 F C 0.700 176.600 175.800 0.167 0.000 1.121 120 F CA -0.246 57.861 58.000 0.178 0.000 0.997 120 F CB 1.356 40.455 39.000 0.165 0.000 1.130 120 F HN 0.742 nan 8.300 nan 0.000 0.454 121 Q N 4.269 123.854 119.800 -0.358 0.000 2.435 121 Q HA -0.235 4.083 4.340 -0.038 0.000 0.286 121 Q C 1.074 177.066 176.000 -0.014 0.000 1.229 121 Q CA 1.249 56.906 55.803 -0.242 0.000 0.884 121 Q CB -2.058 26.480 28.738 -0.334 0.000 1.245 121 Q HN 1.489 nan 8.270 nan 0.000 0.488 122 G N -0.669 108.170 108.800 0.065 0.000 2.148 122 G HA2 -0.330 3.607 3.960 -0.038 0.000 0.254 122 G HA3 -0.330 3.607 3.960 -0.038 0.000 0.254 122 G C 0.022 175.003 174.900 0.134 0.000 0.981 122 G CA 0.725 45.887 45.100 0.102 0.000 0.670 122 G HN 0.303 nan 8.290 nan 0.000 0.528 123 K N -0.499 120.003 120.400 0.171 0.000 2.292 123 K HA 0.516 4.814 4.320 -0.038 0.000 0.257 123 K C -0.445 176.301 176.600 0.244 0.000 0.940 123 K CA -1.158 55.240 56.287 0.186 0.000 0.811 123 K CB 1.389 33.986 32.500 0.162 0.000 1.120 123 K HN 0.161 nan 8.250 nan 0.000 0.428 124 Y N 3.722 124.078 120.300 0.092 0.000 2.465 124 Y HA 0.143 4.670 4.550 -0.038 0.000 0.331 124 Y C 0.443 176.368 175.900 0.042 0.000 1.102 124 Y CA 0.022 58.168 58.100 0.076 0.000 1.358 124 Y CB 0.488 38.973 38.460 0.041 0.000 1.213 124 Y HN 0.362 nan 8.280 nan 0.000 0.525 125 V N 3.162 122.908 119.914 -0.281 0.000 3.294 125 V HA 0.388 4.485 4.120 -0.038 0.000 0.255 125 V C -0.344 175.526 176.094 -0.373 0.000 1.528 125 V CA 0.077 62.168 62.300 -0.349 0.000 1.086 125 V CB 0.067 31.793 31.823 -0.162 0.000 0.906 125 V HN 0.411 nan 8.190 nan 0.000 0.433 126 V N 2.203 121.994 119.914 -0.205 0.000 2.925 126 V HA 0.759 4.856 4.120 -0.038 0.000 0.311 126 V C -0.664 175.582 176.094 0.252 0.000 1.104 126 V CA -0.539 61.768 62.300 0.013 0.000 0.954 126 V CB 2.374 34.255 31.823 0.097 0.000 1.022 126 V HN 0.840 nan 8.190 nan 0.000 0.427 127 R N 2.537 123.239 120.500 0.337 0.000 2.774 127 R HA 0.655 4.972 4.340 -0.038 0.000 0.272 127 R C -1.893 174.748 176.300 0.569 0.000 1.000 127 R CA -0.697 55.719 56.100 0.527 0.000 0.906 127 R CB 1.895 32.438 30.300 0.405 0.000 1.227 127 R HN 0.473 nan 8.270 nan 0.000 0.468 128 F N 2.553 122.728 119.950 0.375 0.000 2.404 128 F HA 0.507 5.011 4.527 -0.038 0.000 0.345 128 F C -0.941 175.019 175.800 0.265 0.000 1.110 128 F CA -0.003 58.000 58.000 0.006 0.000 1.130 128 F CB 1.162 39.897 39.000 -0.441 0.000 1.129 128 F HN 0.520 nan 8.300 nan 0.000 0.500 129 W N 7.875 128.923 121.300 -0.421 0.000 3.211 129 W HA 0.416 5.054 4.660 -0.038 0.000 0.335 129 W C 0.110 176.426 176.519 -0.338 0.000 1.113 129 W CA -0.093 57.145 57.345 -0.178 0.000 1.235 129 W CB 1.670 31.100 29.460 -0.050 0.000 1.365 129 W HN 0.957 nan 8.180 nan 0.000 0.476 130 G N 2.722 111.107 108.800 -0.692 0.000 2.889 130 G HA2 -0.405 3.533 3.960 -0.038 0.000 0.308 130 G HA3 -0.405 3.533 3.960 -0.038 0.000 0.308 130 G C 0.649 175.355 174.900 -0.323 0.000 1.248 130 G CA 2.069 46.863 45.100 -0.509 0.000 0.982 130 G HN 1.229 nan 8.290 nan 0.000 0.571 131 T N -1.939 112.403 114.554 -0.352 0.000 3.043 131 T HA 0.636 4.963 4.350 -0.038 0.000 0.272 131 T C 0.519 174.981 174.700 -0.397 0.000 0.990 131 T CA 1.325 63.295 62.100 -0.216 0.000 0.897 131 T CB 0.089 68.902 68.868 -0.092 0.000 1.111 131 T HN 2.096 nan 8.240 nan 0.000 0.529 132 S N -0.706 114.484 115.700 -0.850 0.000 2.638 132 S HA 0.692 5.139 4.470 -0.038 0.000 0.274 132 S C -1.483 172.569 174.600 -0.913 0.000 1.157 132 S CA -1.358 56.423 58.200 -0.699 0.000 0.826 132 S CB 0.393 63.474 63.200 -0.199 0.000 1.139 132 S HN 0.406 nan 8.310 nan 0.000 0.474 133 W N 1.771 122.968 121.300 -0.172 0.000 2.218 133 W HA 0.524 5.161 4.660 -0.038 0.000 0.326 133 W C 0.573 177.077 176.519 -0.025 0.000 1.276 133 W CA 0.021 57.372 57.345 0.010 0.000 1.210 133 W CB 0.551 30.097 29.460 0.143 0.000 1.143 133 W HN 0.875 nan 8.180 nan 0.000 0.563 134 Q N 0.256 120.198 119.800 0.238 0.000 2.377 134 Q HA 0.552 4.869 4.340 -0.038 0.000 0.279 134 Q C -0.692 175.328 176.000 0.034 0.000 1.049 134 Q CA -1.152 54.710 55.803 0.098 0.000 0.825 134 Q CB 1.595 30.362 28.738 0.049 0.000 1.401 134 Q HN 0.396 nan 8.270 nan 0.000 0.404 135 T N -0.777 113.746 114.554 -0.053 0.000 2.897 135 T HA 0.500 4.827 4.350 -0.038 0.000 0.294 135 T C 0.790 175.382 174.700 -0.180 0.000 1.004 135 T CA -0.360 61.652 62.100 -0.146 0.000 1.106 135 T CB 0.954 69.704 68.868 -0.197 0.000 0.949 135 T HN 0.753 nan 8.240 nan 0.000 0.520 136 V N -0.437 119.307 119.914 -0.283 0.000 3.403 136 V HA 0.667 4.764 4.120 -0.038 0.000 0.305 136 V C -2.649 173.306 176.094 -0.232 0.000 1.060 136 V CA -2.508 59.611 62.300 -0.301 0.000 1.053 136 V CB -0.419 31.093 31.823 -0.518 0.000 1.198 136 V HN 0.723 nan 8.190 nan 0.000 0.447 137 P HA 0.464 nan 4.420 nan 0.000 0.275 137 P C 0.688 177.917 177.300 -0.119 0.000 1.227 137 P CA 1.337 64.361 63.100 -0.127 0.000 0.781 137 P CB 0.964 32.611 31.700 -0.088 0.000 0.906 138 G N 1.107 109.849 108.800 -0.097 0.000 2.175 138 G HA2 -0.146 3.792 3.960 -0.038 0.000 0.244 138 G HA3 -0.146 3.792 3.960 -0.038 0.000 0.244 138 G C 0.428 175.267 174.900 -0.100 0.000 0.982 138 G CA -0.002 45.052 45.100 -0.076 0.000 0.641 138 G HN 0.845 nan 8.290 nan 0.000 0.527 139 A N 0.709 123.435 122.820 -0.157 0.000 2.351 139 A HA 0.725 5.022 4.320 -0.038 0.000 0.257 139 A C -1.503 175.943 177.584 -0.230 0.000 1.087 139 A CA -0.610 51.298 52.037 -0.214 0.000 0.798 139 A CB 0.267 19.098 19.000 -0.282 0.000 1.033 139 A HN 0.228 nan 8.150 nan 0.000 0.488 140 P HA 0.318 nan 4.420 nan 0.000 0.284 140 P C 0.545 177.567 177.300 -0.464 0.000 1.253 140 P CA -0.361 62.549 63.100 -0.317 0.000 0.800 140 P CB 1.200 32.723 31.700 -0.294 0.000 0.961 141 S N 1.357 116.917 115.700 -0.234 0.000 2.419 141 S HA -0.127 4.320 4.470 -0.038 0.000 0.235 141 S C 1.512 176.000 174.600 -0.186 0.000 1.019 141 S CA 0.911 59.006 58.200 -0.175 0.000 0.982 141 S CB -0.682 62.486 63.200 -0.054 0.000 0.789 141 S HN 0.730 nan 8.310 nan 0.000 0.490 142 W N 1.592 122.847 121.300 -0.075 0.000 2.364 142 W HA -0.039 4.598 4.660 -0.038 0.000 0.281 142 W C 1.161 177.609 176.519 -0.119 0.000 1.219 142 W CA 0.342 57.633 57.345 -0.090 0.000 1.220 142 W CB -1.059 28.347 29.460 -0.091 0.000 1.127 142 W HN 0.235 nan 8.180 nan 0.000 0.556 143 L N 1.414 122.138 121.223 -0.832 0.000 2.261 143 L HA -0.216 4.101 4.340 -0.038 0.000 0.216 143 L C 2.131 178.832 176.870 -0.281 0.000 1.114 143 L CA 1.375 55.798 54.840 -0.695 0.000 0.777 143 L CB -0.839 40.670 42.059 -0.917 0.000 0.910 143 L HN -0.145 nan 8.230 nan 0.000 0.440 144 D N -0.219 120.061 120.400 -0.200 0.000 2.271 144 D HA -0.198 4.420 4.640 -0.038 0.000 0.207 144 D C 1.930 178.204 176.300 -0.044 0.000 0.983 144 D CA 1.004 54.944 54.000 -0.100 0.000 0.878 144 D CB 0.090 40.847 40.800 -0.071 0.000 0.920 144 D HN 0.193 nan 8.370 nan 0.000 0.479 145 L N 0.596 121.811 121.223 -0.014 0.000 2.034 145 L HA 0.065 4.382 4.340 -0.038 0.000 0.203 145 L C -1.031 175.834 176.870 -0.008 0.000 1.074 145 L CA 1.474 56.319 54.840 0.008 0.000 0.748 145 L CB -1.431 40.652 42.059 0.039 0.000 0.905 145 L HN -0.107 nan 8.230 nan 0.000 0.439 146 P HA -0.201 nan 4.420 nan 0.000 0.216 146 P C 1.961 179.218 177.300 -0.071 0.000 1.154 146 P CA 1.544 64.611 63.100 -0.056 0.000 0.865 146 P CB -0.103 31.549 31.700 -0.080 0.000 0.789 147 I N -0.139 120.390 120.570 -0.069 0.000 2.179 147 I HA -0.216 3.931 4.170 -0.038 0.000 0.242 147 I C 2.272 178.413 176.117 0.041 0.000 1.088 147 I CA 1.578 62.870 61.300 -0.013 0.000 1.357 147 I CB -1.469 36.527 38.000 -0.006 0.000 1.051 147 I HN 0.059 nan 8.210 nan 0.000 0.409 148 K N 0.735 121.147 120.400 0.021 0.000 2.147 148 K HA -0.124 4.173 4.320 -0.038 0.000 0.205 148 K C 2.058 178.685 176.600 0.046 0.000 1.049 148 K CA 1.155 57.464 56.287 0.038 0.000 0.936 148 K CB 0.205 32.717 32.500 0.021 0.000 0.722 148 K HN 0.144 nan 8.250 nan 0.000 0.446 149 V N 1.667 121.596 119.914 0.024 0.000 2.302 149 V HA -0.213 3.885 4.120 -0.038 0.000 0.243 149 V C 2.342 178.466 176.094 0.049 0.000 1.036 149 V CA 1.311 63.626 62.300 0.025 0.000 1.020 149 V CB -0.372 31.450 31.823 -0.002 0.000 0.657 149 V HN 0.278 nan 8.190 nan 0.000 0.453 150 L N 0.622 121.859 121.223 0.023 0.000 2.051 150 L HA -0.247 4.070 4.340 -0.038 0.000 0.214 150 L C 2.345 179.377 176.870 0.270 0.000 1.076 150 L CA 1.733 56.609 54.840 0.060 0.000 0.758 150 L CB -0.825 41.104 42.059 -0.217 0.000 0.890 150 L HN 0.395 nan 8.230 nan 0.000 0.433 151 N N -0.052 118.815 118.700 0.278 0.000 2.453 151 N HA -0.085 4.633 4.740 -0.038 0.000 0.183 151 N C 1.773 177.390 175.510 0.178 0.000 1.041 151 N CA 1.147 54.365 53.050 0.280 0.000 0.900 151 N CB -0.153 38.459 38.487 0.208 0.000 0.961 151 N HN 0.340 nan 8.380 nan 0.000 0.443 152 A N 0.348 123.249 122.820 0.134 0.000 2.015 152 A HA -0.111 4.187 4.320 -0.038 0.000 0.219 152 A C 0.972 178.621 177.584 0.108 0.000 1.163 152 A CA 0.682 52.778 52.037 0.098 0.000 0.646 152 A CB -0.229 18.814 19.000 0.071 0.000 0.806 152 A HN 0.083 nan 8.150 nan 0.000 0.448 153 D N 0.145 120.631 120.400 0.144 0.000 2.455 153 D HA 0.217 4.834 4.640 -0.038 0.000 0.234 153 D C 1.088 177.482 176.300 0.156 0.000 1.224 153 D CA 0.079 54.166 54.000 0.145 0.000 0.999 153 D CB 0.220 41.123 40.800 0.171 0.000 1.072 153 D HN 0.458 nan 8.370 nan 0.000 0.514 154 Q N 1.442 121.310 119.800 0.112 0.000 2.124 154 Q HA -0.072 4.245 4.340 -0.038 0.000 0.202 154 Q C 2.033 178.087 176.000 0.090 0.000 0.977 154 Q CA 1.364 57.225 55.803 0.097 0.000 0.850 154 Q CB 0.116 28.895 28.738 0.067 0.000 0.901 154 Q HN 0.558 nan 8.270 nan 0.000 0.429 155 G N -0.313 108.535 108.800 0.080 0.000 2.403 155 G HA2 -0.204 3.734 3.960 -0.038 0.000 0.216 155 G HA3 -0.204 3.734 3.960 -0.038 0.000 0.216 155 G C 1.372 176.312 174.900 0.066 0.000 1.154 155 G CA 1.112 46.247 45.100 0.059 0.000 0.784 155 G HN 0.237 nan 8.290 nan 0.000 0.538 156 T N 0.401 115.024 114.554 0.114 0.000 2.821 156 T HA -0.101 4.227 4.350 -0.038 0.000 0.267 156 T C 2.680 177.445 174.700 0.110 0.000 1.046 156 T CA 1.563 63.750 62.100 0.145 0.000 1.139 156 T CB -0.216 68.806 68.868 0.256 0.000 0.871 156 T HN 0.334 nan 8.240 nan 0.000 0.454 157 S N 0.958 116.749 115.700 0.153 0.000 2.348 157 S HA -0.068 4.379 4.470 -0.038 0.000 0.221 157 S C 2.433 177.053 174.600 0.034 0.000 1.033 157 S CA 1.400 59.685 58.200 0.142 0.000 1.010 157 S CB -0.567 62.762 63.200 0.216 0.000 0.891 157 S HN 0.501 nan 8.310 nan 0.000 0.442 158 A N 0.479 123.320 122.820 0.035 0.000 1.908 158 A HA -0.087 4.210 4.320 -0.038 0.000 0.218 158 A C 2.392 179.944 177.584 -0.055 0.000 1.181 158 A CA 2.405 54.442 52.037 0.001 0.000 0.627 158 A CB -1.605 17.399 19.000 0.008 0.000 0.818 158 A HN 0.604 nan 8.150 nan 0.000 0.445 159 T N -0.430 114.081 114.554 -0.071 0.000 2.701 159 T HA -0.106 4.221 4.350 -0.038 0.000 0.263 159 T C 1.913 176.492 174.700 -0.202 0.000 1.040 159 T CA 1.528 63.557 62.100 -0.118 0.000 1.147 159 T CB -0.493 68.313 68.868 -0.105 0.000 0.865 159 T HN 0.150 nan 8.240 nan 0.000 0.426 160 V N 1.691 121.429 119.914 -0.292 0.000 2.282 160 V HA -0.284 3.814 4.120 -0.038 0.000 0.249 160 V C 2.648 178.447 176.094 -0.491 0.000 1.057 160 V CA 1.835 63.817 62.300 -0.529 0.000 1.032 160 V CB -0.770 30.452 31.823 -1.001 0.000 0.645 160 V HN 0.526 nan 8.190 nan 0.000 0.447 161 Q N -1.130 118.461 119.800 -0.348 0.000 2.112 161 Q HA -0.283 4.034 4.340 -0.038 0.000 0.206 161 Q C 2.296 178.231 176.000 -0.109 0.000 0.987 161 Q CA 2.226 57.954 55.803 -0.124 0.000 0.858 161 Q CB -0.266 28.476 28.738 0.006 0.000 0.905 161 Q HN 0.606 nan 8.270 nan 0.000 0.420 162 M N 0.217 119.749 119.600 -0.113 0.000 2.117 162 M HA -0.175 4.282 4.480 -0.038 0.000 0.262 162 M C 1.866 178.108 176.300 -0.097 0.000 1.065 162 M CA 1.396 56.643 55.300 -0.089 0.000 1.114 162 M CB 0.039 32.588 32.600 -0.085 0.000 1.361 162 M HN 0.249 nan 8.290 nan 0.000 0.408 163 L N -0.036 121.104 121.223 -0.138 0.000 2.027 163 L HA -0.222 4.095 4.340 -0.038 0.000 0.206 163 L C 2.334 179.155 176.870 -0.081 0.000 1.074 163 L CA 1.013 55.781 54.840 -0.120 0.000 0.745 163 L CB -0.654 41.307 42.059 -0.165 0.000 0.898 163 L HN 0.355 nan 8.230 nan 0.000 0.433 164 L N -0.384 120.772 121.223 -0.112 0.000 2.005 164 L HA -0.191 4.127 4.340 -0.038 0.000 0.207 164 L C 2.336 179.188 176.870 -0.030 0.000 1.072 164 L CA 1.244 56.044 54.840 -0.068 0.000 0.744 164 L CB -0.722 41.294 42.059 -0.072 0.000 0.895 164 L HN 0.324 nan 8.230 nan 0.000 0.433 165 N N -0.312 118.366 118.700 -0.036 0.000 2.188 165 N HA -0.132 4.586 4.740 -0.038 0.000 0.184 165 N C 1.205 176.711 175.510 -0.007 0.000 1.018 165 N CA 1.339 54.378 53.050 -0.019 0.000 0.858 165 N CB -0.142 38.328 38.487 -0.027 0.000 0.989 165 N HN 0.384 nan 8.380 nan 0.000 0.426 166 D N -1.410 118.982 120.400 -0.014 0.000 3.084 166 D HA 0.106 4.724 4.640 -0.038 0.000 0.294 166 D C 1.651 177.955 176.300 0.007 0.000 1.165 166 D CA 0.769 54.767 54.000 -0.004 0.000 1.008 166 D CB -0.697 40.095 40.800 -0.014 0.000 1.266 166 D HN -0.010 nan 8.370 nan 0.000 0.449 167 T N 0.787 115.338 114.554 -0.005 0.000 2.777 167 T HA -0.132 4.196 4.350 -0.038 0.000 0.266 167 T C 2.074 176.808 174.700 0.057 0.000 1.040 167 T CA 1.029 63.133 62.100 0.008 0.000 1.141 167 T CB -0.435 68.410 68.868 -0.039 0.000 0.868 167 T HN 0.189 nan 8.240 nan 0.000 0.444 168 C N 2.380 121.713 119.300 0.056 0.000 2.442 168 C HA 0.006 4.444 4.460 -0.038 0.000 0.279 168 C C -0.197 174.830 174.990 0.062 0.000 1.237 168 C CA 0.709 59.788 59.018 0.101 0.000 1.722 168 C CB -1.141 26.662 27.740 0.106 0.000 2.056 168 C HN 0.413 nan 8.230 nan 0.000 0.469 169 P HA -0.115 nan 4.420 nan 0.000 0.216 169 P C 1.735 179.043 177.300 0.014 0.000 1.150 169 P CA 1.345 64.459 63.100 0.023 0.000 0.837 169 P CB -0.409 31.313 31.700 0.037 0.000 0.786 170 L N -0.856 120.393 121.223 0.043 0.000 2.012 170 L HA -0.155 4.163 4.340 -0.038 0.000 0.210 170 L C 2.448 179.362 176.870 0.072 0.000 1.073 170 L CA 1.911 56.782 54.840 0.050 0.000 0.748 170 L CB -1.614 40.482 42.059 0.062 0.000 0.891 170 L HN -0.197 nan 8.230 nan 0.000 0.431 171 F N -0.559 119.338 119.950 -0.088 0.000 2.134 171 F HA -0.147 4.357 4.527 -0.038 0.000 0.299 171 F C 2.093 177.771 175.800 -0.204 0.000 1.097 171 F CA 1.856 59.783 58.000 -0.121 0.000 1.264 171 F CB -0.591 38.329 39.000 -0.132 0.000 1.001 171 F HN -0.032 nan 8.300 nan 0.000 0.479 172 V N 0.334 120.038 119.914 -0.350 0.000 2.488 172 V HA -0.175 3.922 4.120 -0.038 0.000 0.246 172 V C 2.548 178.464 176.094 -0.298 0.000 1.046 172 V CA 1.636 63.640 62.300 -0.493 0.000 1.053 172 V CB -0.746 30.856 31.823 -0.369 0.000 0.679 172 V HN 0.211 nan 8.190 nan 0.000 0.458 173 R N 0.398 120.796 120.500 -0.170 0.000 2.112 173 R HA -0.205 4.112 4.340 -0.038 0.000 0.242 173 R C 2.369 178.573 176.300 -0.159 0.000 1.137 173 R CA 2.037 58.066 56.100 -0.118 0.000 0.944 173 R CB -0.779 29.486 30.300 -0.058 0.000 0.857 173 R HN 0.580 nan 8.270 nan 0.000 0.435 174 G N 0.238 108.932 108.800 -0.177 0.000 2.403 174 G HA2 -0.195 3.742 3.960 -0.038 0.000 0.216 174 G HA3 -0.195 3.742 3.960 -0.038 0.000 0.216 174 G C 1.461 176.204 174.900 -0.262 0.000 1.154 174 G CA 0.200 45.195 45.100 -0.175 0.000 0.784 174 G HN 0.183 nan 8.290 nan 0.000 0.538 175 L N -0.054 120.915 121.223 -0.423 0.000 1.989 175 L HA -0.087 4.230 4.340 -0.038 0.000 0.211 175 L C 2.940 179.603 176.870 -0.344 0.000 1.071 175 L CA 0.936 55.550 54.840 -0.377 0.000 0.749 175 L CB -0.358 41.405 42.059 -0.494 0.000 0.890 175 L HN 0.212 nan 8.230 nan 0.000 0.431 176 L N -0.736 120.284 121.223 -0.339 0.000 2.079 176 L HA -0.245 4.072 4.340 -0.038 0.000 0.210 176 L C 2.440 179.100 176.870 -0.349 0.000 1.081 176 L CA 1.300 55.917 54.840 -0.370 0.000 0.752 176 L CB -0.510 41.388 42.059 -0.269 0.000 0.896 176 L HN 0.293 nan 8.230 nan 0.000 0.433 177 E N 0.107 120.148 120.200 -0.265 0.000 2.015 177 E HA -0.212 4.115 4.350 -0.038 0.000 0.191 177 E C 2.363 178.795 176.600 -0.280 0.000 0.991 177 E CA 1.200 57.466 56.400 -0.225 0.000 0.802 177 E CB -0.222 29.387 29.700 -0.152 0.000 0.759 177 E HN 0.480 nan 8.360 nan 0.000 0.447 178 A N 0.712 123.365 122.820 -0.278 0.000 1.940 178 A HA -0.104 4.193 4.320 -0.038 0.000 0.219 178 A C 2.205 179.429 177.584 -0.601 0.000 1.176 178 A CA 1.714 53.588 52.037 -0.271 0.000 0.631 178 A CB -0.669 18.274 19.000 -0.094 0.000 0.814 178 A HN 0.346 nan 8.150 nan 0.000 0.446 179 G N -1.951 106.218 108.800 -1.051 0.000 3.284 179 G HA2 0.334 4.272 3.960 -0.038 0.000 0.236 179 G HA3 0.334 4.272 3.960 -0.038 0.000 0.236 179 G C 1.307 175.570 174.900 -1.061 0.000 1.158 179 G CA 1.125 45.040 45.100 -1.976 0.000 0.774 179 G HN 0.750 nan 8.290 nan 0.000 0.545 180 K N 0.662 120.688 120.400 -0.622 0.000 2.089 180 K HA -0.166 4.131 4.320 -0.038 0.000 0.210 180 K C 2.557 178.988 176.600 -0.283 0.000 1.048 180 K CA 2.141 58.202 56.287 -0.377 0.000 0.926 180 K CB -1.098 31.255 32.500 -0.243 0.000 0.714 180 K HN 0.394 nan 8.250 nan 0.000 0.448 181 S N 0.833 116.364 115.700 -0.282 0.000 2.359 181 S HA -0.211 4.236 4.470 -0.038 0.000 0.224 181 S C 1.857 176.385 174.600 -0.120 0.000 1.035 181 S CA 1.864 59.965 58.200 -0.165 0.000 1.018 181 S CB -0.411 62.703 63.200 -0.144 0.000 0.876 181 S HN 0.651 nan 8.310 nan 0.000 0.448 182 D N 0.932 121.224 120.400 -0.181 0.000 2.137 182 D HA 0.053 4.671 4.640 -0.038 0.000 0.202 182 D C 2.004 178.300 176.300 -0.008 0.000 0.970 182 D CA 0.779 54.757 54.000 -0.037 0.000 0.837 182 D CB -0.470 40.433 40.800 0.171 0.000 0.981 182 D HN 0.380 nan 8.370 nan 0.000 0.475 183 L N 0.495 121.651 121.223 -0.111 0.000 2.187 183 L HA -0.142 4.176 4.340 -0.038 0.000 0.213 183 L C 1.632 178.610 176.870 0.179 0.000 1.100 183 L CA 1.187 56.034 54.840 0.012 0.000 0.765 183 L CB -0.192 41.695 42.059 -0.287 0.000 0.904 183 L HN -0.013 nan 8.230 nan 0.000 0.437 184 E N -0.164 120.090 120.200 0.090 0.000 2.476 184 E HA 0.019 4.346 4.350 -0.038 0.000 0.196 184 E C 0.188 176.886 176.600 0.163 0.000 1.029 184 E CA -0.268 56.211 56.400 0.132 0.000 0.896 184 E CB 0.413 30.145 29.700 0.052 0.000 1.012 184 E HN 0.379 nan 8.360 nan 0.000 0.475 185 K N 1.061 121.577 120.400 0.193 0.000 2.485 185 K HA 0.039 4.336 4.320 -0.038 0.000 0.277 185 K C -0.064 176.724 176.600 0.313 0.000 0.990 185 K CA 0.204 56.606 56.287 0.191 0.000 0.994 185 K CB 0.606 33.171 32.500 0.107 0.000 0.906 185 K HN -0.235 nan 8.250 nan 0.000 0.488 186 Q N 2.546 122.488 119.800 0.236 0.000 2.333 186 Q HA 0.229 4.546 4.340 -0.038 0.000 0.268 186 Q C -0.972 175.183 176.000 0.259 0.000 1.007 186 Q CA -0.406 55.562 55.803 0.274 0.000 0.810 186 Q CB 2.015 30.869 28.738 0.193 0.000 1.264 186 Q HN 0.663 nan 8.270 nan 0.000 0.452 187 E N 2.249 122.646 120.200 0.328 0.000 2.218 187 E HA 0.290 4.617 4.350 -0.038 0.000 0.263 187 E C -0.712 176.010 176.600 0.202 0.000 0.879 187 E CA -0.658 55.884 56.400 0.237 0.000 0.762 187 E CB 2.056 31.891 29.700 0.224 0.000 1.166 187 E HN 0.301 nan 8.360 nan 0.000 0.415 188 K N 3.516 124.004 120.400 0.146 0.000 2.401 188 K HA 0.183 4.481 4.320 -0.038 0.000 0.278 188 K C -2.049 174.608 176.600 0.094 0.000 1.018 188 K CA -1.180 55.166 56.287 0.099 0.000 0.981 188 K CB 0.039 32.598 32.500 0.098 0.000 0.933 188 K HN 0.240 nan 8.250 nan 0.000 0.477 189 P HA 0.159 nan 4.420 nan 0.000 0.276 189 P C -0.724 176.654 177.300 0.129 0.000 1.261 189 P CA -0.497 62.689 63.100 0.143 0.000 0.800 189 P CB 0.880 32.595 31.700 0.024 0.000 1.066 190 V N 0.198 120.226 119.914 0.191 0.000 2.638 190 V HA 0.609 4.706 4.120 -0.038 0.000 0.306 190 V C -0.087 176.168 176.094 0.269 0.000 1.052 190 V CA -0.742 61.685 62.300 0.213 0.000 0.885 190 V CB 1.642 33.608 31.823 0.239 0.000 0.999 190 V HN 0.816 nan 8.190 nan 0.000 0.424 191 A N 4.655 127.599 122.820 0.207 0.000 2.337 191 A HA 0.991 5.289 4.320 -0.038 0.000 0.329 191 A C -1.181 176.605 177.584 0.337 0.000 1.146 191 A CA -0.559 51.557 52.037 0.132 0.000 0.800 191 A CB 1.119 20.094 19.000 -0.040 0.000 1.220 191 A HN 1.250 nan 8.150 nan 0.000 0.472 192 W N 1.269 122.601 121.300 0.053 0.000 3.107 192 W HA 0.722 5.361 4.660 -0.035 0.000 0.331 192 W C -2.021 174.580 176.519 0.137 0.000 1.204 192 W CA -1.027 56.360 57.345 0.071 0.000 1.184 192 W CB 0.791 30.270 29.460 0.031 0.000 1.421 192 W HN 0.539 nan 8.180 nan 0.000 0.544 193 L N 3.436 124.838 121.223 0.298 0.000 2.334 193 L HA 0.874 5.191 4.340 -0.038 0.000 0.270 193 L C 0.309 177.295 176.870 0.194 0.000 1.018 193 L CA -0.953 53.996 54.840 0.183 0.000 0.811 193 L CB 1.747 43.893 42.059 0.144 0.000 1.271 193 L HN 0.745 nan 8.230 nan 0.000 0.443 194 S N -0.162 115.581 115.700 0.072 0.000 2.595 194 S HA 0.748 5.195 4.470 -0.038 0.000 0.270 194 S C -1.024 173.535 174.600 -0.069 0.000 1.145 194 S CA -0.630 57.600 58.200 0.051 0.000 0.825 194 S CB 1.765 65.115 63.200 0.249 0.000 1.107 194 S HN 0.765 nan 8.310 nan 0.000 0.461 195 S N -0.316 115.347 115.700 -0.061 0.000 2.569 195 S HA 0.917 5.364 4.470 -0.038 0.000 0.280 195 S C -0.713 173.877 174.600 -0.017 0.000 1.111 195 S CA -0.427 57.715 58.200 -0.097 0.000 0.887 195 S CB 1.106 64.200 63.200 -0.178 0.000 1.095 195 S HN 2.038 nan 8.310 nan 0.000 0.476 196 V N -1.803 118.091 119.914 -0.033 0.000 3.078 196 V HA 0.780 4.878 4.120 -0.038 0.000 0.311 196 V C -3.094 172.987 176.094 -0.023 0.000 1.138 196 V CA -2.608 59.688 62.300 -0.008 0.000 1.007 196 V CB 1.031 32.858 31.823 0.007 0.000 1.045 196 V HN 0.754 nan 8.190 nan 0.000 0.432 197 P HA 0.568 nan 4.420 nan 0.000 0.277 197 P C -0.495 176.793 177.300 -0.020 0.000 1.271 197 P CA -0.062 63.031 63.100 -0.013 0.000 0.795 197 P CB 1.063 32.763 31.700 0.000 0.000 1.101 205 Q N 1.760 121.485 119.800 -0.125 0.000 2.274 205 Q HA 0.463 4.781 4.340 -0.038 0.000 0.268 205 Q C -1.539 174.336 176.000 -0.209 0.000 1.015 205 Q CA -0.531 55.170 55.803 -0.169 0.000 0.775 205 Q CB 1.664 30.331 28.738 -0.119 0.000 1.256 205 Q HN 0.495 nan 8.270 nan 0.000 0.442 206 L N 3.203 124.220 121.223 -0.344 0.000 2.357 206 L HA 0.692 5.009 4.340 -0.038 0.000 0.273 206 L C -0.577 176.189 176.870 -0.173 0.000 1.080 206 L CA -0.994 53.612 54.840 -0.390 0.000 0.803 206 L CB 1.481 43.031 42.059 -0.848 0.000 1.174 206 L HN 0.376 nan 8.230 nan 0.000 0.443 207 V N 1.051 120.993 119.914 0.047 0.000 2.656 207 V HA 0.292 4.389 4.120 -0.038 0.000 0.307 207 V C -0.711 175.445 176.094 0.102 0.000 1.051 207 V CA -0.670 61.654 62.300 0.040 0.000 0.893 207 V CB 2.050 33.785 31.823 -0.146 0.000 0.999 207 V HN 0.908 nan 8.190 nan 0.000 0.426 208 c N 5.575 124.115 118.600 -0.099 0.000 2.335 208 c HA 0.516 5.063 4.570 -0.038 0.000 0.318 208 c C 0.068 173.829 174.090 -0.548 0.000 1.150 208 c CA -0.427 55.695 56.329 -0.345 0.000 1.466 208 c CB -0.900 41.218 42.510 -0.654 0.000 2.024 208 c HN 0.952 nan 8.230 nan 0.000 0.429 209 H N 4.317 122.936 119.070 -0.752 0.000 2.620 209 H HA 0.418 4.952 4.556 -0.038 0.000 0.313 209 H C -0.429 174.315 175.328 -0.974 0.000 1.075 209 H CA -0.152 55.224 56.048 -1.119 0.000 1.397 209 H CB 1.267 29.763 29.762 -2.110 0.000 1.446 209 H HN 0.492 nan 8.280 nan 0.000 0.493 210 V N 2.970 122.489 119.914 -0.658 0.000 2.407 210 V HA 0.266 4.363 4.120 -0.038 0.000 0.291 210 V C 0.043 176.083 176.094 -0.090 0.000 1.018 210 V CA -0.552 61.574 62.300 -0.289 0.000 0.842 210 V CB 1.537 33.214 31.823 -0.243 0.000 0.996 210 V HN 0.741 nan 8.190 nan 0.000 0.426 211 S N 2.960 118.773 115.700 0.188 0.000 2.546 211 S HA 0.739 5.186 4.470 -0.038 0.000 0.274 211 S C 0.464 175.268 174.600 0.339 0.000 1.121 211 S CA 0.553 58.953 58.200 0.334 0.000 0.887 211 S CB 1.747 65.282 63.200 0.557 0.000 1.094 211 S HN 2.165 nan 8.310 nan 0.000 0.474 212 G N 2.413 111.347 108.800 0.223 0.000 2.130 212 G HA2 -0.168 3.769 3.960 -0.038 0.000 0.216 212 G HA3 -0.168 3.769 3.960 -0.038 0.000 0.216 212 G C -0.230 174.762 174.900 0.154 0.000 0.999 212 G CA 0.301 45.490 45.100 0.147 0.000 0.686 212 G HN 1.380 nan 8.290 nan 0.000 0.515 213 F N -0.660 119.372 119.950 0.137 0.000 2.397 213 F HA 0.864 5.368 4.527 -0.038 0.000 0.331 213 F C -0.245 175.747 175.800 0.321 0.000 1.090 213 F CA -2.473 55.551 58.000 0.040 0.000 1.065 213 F CB 1.071 39.879 39.000 -0.319 0.000 1.184 213 F HN 0.140 nan 8.300 nan 0.000 0.499 214 Y N 3.705 124.227 120.300 0.369 0.000 2.479 214 Y HA 0.506 5.034 4.550 -0.038 0.000 0.338 214 Y C -2.806 173.400 175.900 0.511 0.000 1.055 214 Y CA -2.418 55.937 58.100 0.425 0.000 1.023 214 Y CB 2.501 41.098 38.460 0.229 0.000 1.287 214 Y HN 0.511 nan 8.280 nan 0.000 0.447 215 P HA 0.185 nan 4.420 nan 0.000 0.289 215 P C -0.012 177.266 177.300 -0.037 0.000 1.299 215 P CA -0.137 62.483 63.100 -0.800 0.000 0.766 215 P CB 1.288 32.634 31.700 -0.589 0.000 1.226 216 K N -0.232 120.025 120.400 -0.239 0.000 2.032 216 K HA -0.057 4.240 4.320 -0.038 0.000 0.209 216 K C -1.192 175.287 176.600 -0.201 0.000 1.048 216 K CA 1.214 57.241 56.287 -0.433 0.000 0.927 216 K CB -1.805 30.110 32.500 -0.976 0.000 0.712 216 K HN 0.449 nan 8.250 nan 0.000 0.441 217 P HA -0.091 nan 4.420 nan 0.000 0.258 217 P C -1.123 176.200 177.300 0.038 0.000 1.172 217 P CA 0.488 63.535 63.100 -0.088 0.000 0.762 217 P CB 0.987 32.612 31.700 -0.124 0.000 0.764 218 V N 5.072 125.057 119.914 0.118 0.000 3.178 218 V HA 0.689 4.787 4.120 -0.038 0.000 0.302 218 V C -2.043 174.115 176.094 0.107 0.000 1.262 218 V CA -0.844 61.485 62.300 0.048 0.000 1.030 218 V CB 2.323 33.975 31.823 -0.286 0.000 1.074 218 V HN 0.546 nan 8.190 nan 0.000 0.438 219 W N 4.402 125.618 121.300 -0.140 0.000 2.683 219 W HA 0.791 5.431 4.660 -0.034 0.000 0.329 219 W C -1.621 174.789 176.519 -0.182 0.000 1.037 219 W CA -0.414 56.851 57.345 -0.133 0.000 1.232 219 W CB 1.937 31.335 29.460 -0.102 0.000 1.390 219 W HN 0.475 nan 8.180 nan 0.000 0.465 220 V N 7.726 127.255 119.914 -0.641 0.000 2.524 220 V HA 0.504 4.601 4.120 -0.038 0.000 0.297 220 V C -0.686 174.836 176.094 -0.953 0.000 1.035 220 V CA -0.737 61.179 62.300 -0.641 0.000 0.867 220 V CB 1.264 32.799 31.823 -0.480 0.000 1.004 220 V HN 0.578 nan 8.190 nan 0.000 0.426 221 M N 4.080 123.087 119.600 -0.988 0.000 2.457 221 M HA 0.626 5.084 4.480 -0.038 0.000 0.300 221 M C -1.287 174.802 176.300 -0.351 0.000 1.141 221 M CA -0.311 54.574 55.300 -0.692 0.000 0.901 221 M CB 2.311 34.410 32.600 -0.835 0.000 1.687 221 M HN 0.602 nan 8.290 nan 0.000 0.449 222 W N 4.635 125.794 121.300 -0.236 0.000 2.184 222 W HA 0.611 5.268 4.660 -0.005 0.000 0.338 222 W C -0.517 175.957 176.519 -0.076 0.000 1.257 222 W CA 0.132 57.393 57.345 -0.140 0.000 1.243 222 W CB 0.672 30.054 29.460 -0.129 0.000 1.122 222 W HN 0.433 nan 8.180 nan 0.000 0.585 223 M N 1.875 121.619 119.600 0.239 0.000 2.414 223 M HA 0.217 4.674 4.480 -0.038 0.000 0.287 223 M C -0.649 175.753 176.300 0.170 0.000 1.181 223 M CA -0.877 54.522 55.300 0.164 0.000 0.933 223 M CB 2.617 35.288 32.600 0.118 0.000 1.732 223 M HN 0.314 nan 8.290 nan 0.000 0.486 224 R N 1.589 122.173 120.500 0.141 0.000 2.369 224 R HA 0.582 4.899 4.340 -0.038 0.000 0.310 224 R C 0.546 176.921 176.300 0.125 0.000 1.141 224 R CA 1.012 57.195 56.100 0.139 0.000 1.116 224 R CB 0.098 30.463 30.300 0.109 0.000 1.135 224 R HN 0.922 nan 8.270 nan 0.000 0.529 225 G N 3.416 112.305 108.800 0.148 0.000 2.543 225 G HA2 -0.340 3.598 3.960 -0.038 0.000 0.286 225 G HA3 -0.340 3.598 3.960 -0.038 0.000 0.286 225 G C 0.107 175.068 174.900 0.102 0.000 1.153 225 G CA 0.337 45.517 45.100 0.133 0.000 0.968 225 G HN 0.637 nan 8.290 nan 0.000 0.544 226 D N 1.732 122.182 120.400 0.084 0.000 2.325 226 D HA 0.160 4.777 4.640 -0.038 0.000 0.225 226 D C 0.973 177.318 176.300 0.075 0.000 1.096 226 D CA 0.490 54.532 54.000 0.069 0.000 0.844 226 D CB 0.442 41.273 40.800 0.051 0.000 0.925 226 D HN 0.426 nan 8.370 nan 0.000 0.513 227 Q N 1.417 121.267 119.800 0.084 0.000 2.431 227 Q HA 0.134 4.452 4.340 -0.038 0.000 0.249 227 Q C -0.663 175.394 176.000 0.095 0.000 1.025 227 Q CA -0.318 55.532 55.803 0.079 0.000 0.835 227 Q CB 0.843 29.622 28.738 0.067 0.000 1.207 227 Q HN 0.126 nan 8.270 nan 0.000 0.490 228 E N 2.618 122.881 120.200 0.107 0.000 2.417 228 E HA -0.023 4.304 4.350 -0.038 0.000 0.261 228 E C -0.417 176.228 176.600 0.075 0.000 1.000 228 E CA 0.123 56.592 56.400 0.115 0.000 0.919 228 E CB 0.678 30.465 29.700 0.145 0.000 0.955 228 E HN 0.353 nan 8.360 nan 0.000 0.455 229 Q N 2.973 122.814 119.800 0.069 0.000 2.304 229 Q HA -0.008 4.310 4.340 -0.038 0.000 0.260 229 Q C 1.025 177.034 176.000 0.014 0.000 0.965 229 Q CA 0.084 55.911 55.803 0.040 0.000 0.898 229 Q CB 1.150 29.911 28.738 0.039 0.000 1.196 229 Q HN 0.592 nan 8.270 nan 0.000 0.402 230 Q N 1.788 121.589 119.800 0.003 0.000 1.998 230 Q HA -0.188 4.129 4.340 -0.038 0.000 0.209 230 Q C 1.499 177.488 176.000 -0.018 0.000 1.002 230 Q CA 2.146 57.944 55.803 -0.007 0.000 0.858 230 Q CB -0.315 28.416 28.738 -0.012 0.000 0.932 230 Q HN 0.883 nan 8.270 nan 0.000 0.416 231 G N 0.487 109.267 108.800 -0.033 0.000 2.920 231 G HA2 -0.045 3.893 3.960 -0.038 0.000 0.208 231 G HA3 -0.045 3.893 3.960 -0.038 0.000 0.208 231 G C 0.167 175.048 174.900 -0.032 0.000 1.159 231 G CA 0.013 45.086 45.100 -0.045 0.000 0.784 231 G HN 0.183 nan 8.290 nan 0.000 0.535 232 T N 1.237 115.779 114.554 -0.020 0.000 2.765 232 T HA -0.040 4.287 4.350 -0.038 0.000 0.275 232 T C -0.301 174.419 174.700 0.033 0.000 1.007 232 T CA 0.690 62.797 62.100 0.011 0.000 1.175 232 T CB 0.254 69.123 68.868 0.001 0.000 0.993 232 T HN 0.358 nan 8.240 nan 0.000 0.510 233 H N 3.357 122.377 119.070 -0.084 0.000 2.718 233 H HA 0.318 4.851 4.556 -0.038 0.000 0.295 233 H C 0.316 175.568 175.328 -0.126 0.000 1.051 233 H CA -0.801 55.185 56.048 -0.103 0.000 1.260 233 H CB 0.383 30.089 29.762 -0.093 0.000 1.403 233 H HN 0.433 nan 8.280 nan 0.000 0.488 234 R N 3.464 123.672 120.500 -0.487 0.000 2.488 234 R HA 0.068 4.386 4.340 -0.038 0.000 0.317 234 R C 0.336 176.197 176.300 -0.730 0.000 0.941 234 R CA 0.652 56.426 56.100 -0.543 0.000 1.076 234 R CB 0.003 30.036 30.300 -0.445 0.000 0.917 234 R HN 0.885 nan 8.270 nan 0.000 0.407 235 G N 3.075 111.579 108.800 -0.494 0.000 2.516 235 G HA2 0.061 3.998 3.960 -0.038 0.000 0.276 235 G HA3 0.061 3.998 3.960 -0.038 0.000 0.276 235 G C -0.762 173.942 174.900 -0.327 0.000 1.390 235 G CA -0.626 44.267 45.100 -0.346 0.000 1.050 235 G HN 0.673 nan 8.290 nan 0.000 0.519 236 D N -1.205 119.085 120.400 -0.183 0.000 2.348 236 D HA 0.384 5.002 4.640 -0.038 0.000 0.249 236 D C -0.544 175.669 176.300 -0.145 0.000 1.110 236 D CA -0.296 53.616 54.000 -0.147 0.000 0.967 236 D CB 0.810 41.608 40.800 -0.003 0.000 1.139 236 D HN 0.142 nan 8.370 nan 0.000 0.466 237 F N 0.630 120.569 119.950 -0.019 0.000 2.502 237 F HA 0.172 4.678 4.527 -0.034 0.000 0.371 237 F C 0.239 176.182 175.800 0.238 0.000 1.083 237 F CA -0.226 57.789 58.000 0.025 0.000 1.174 237 F CB -0.014 38.766 39.000 -0.366 0.000 1.096 237 F HN -0.046 nan 8.300 nan 0.000 0.545 238 L N 6.500 128.051 121.223 0.547 0.000 2.322 238 L HA 0.523 4.840 4.340 -0.038 0.000 0.279 238 L C -2.276 174.926 176.870 0.552 0.000 1.036 238 L CA -2.162 52.961 54.840 0.472 0.000 0.807 238 L CB 1.706 43.949 42.059 0.306 0.000 1.226 238 L HN 0.319 nan 8.230 nan 0.000 0.433 239 P HA 0.244 nan 4.420 nan 0.000 0.290 239 P C -1.359 175.909 177.300 -0.054 0.000 1.275 239 P CA -0.682 62.364 63.100 -0.090 0.000 0.841 239 P CB 1.289 32.848 31.700 -0.236 0.000 1.042 240 N N 0.529 119.151 118.700 -0.129 0.000 2.476 240 N HA 0.261 4.978 4.740 -0.038 0.000 0.275 240 N C 1.220 176.665 175.510 -0.107 0.000 1.190 240 N CA -0.492 52.515 53.050 -0.071 0.000 0.977 240 N CB 0.907 39.378 38.487 -0.028 0.000 1.200 240 N HN 0.378 nan 8.380 nan 0.000 0.515 241 A N 0.140 122.924 122.820 -0.060 0.000 2.168 241 A HA -0.123 4.174 4.320 -0.038 0.000 0.215 241 A C 0.843 178.386 177.584 -0.069 0.000 1.152 241 A CA 1.097 53.101 52.037 -0.055 0.000 0.716 241 A CB -0.278 18.702 19.000 -0.032 0.000 0.794 241 A HN 0.710 nan 8.150 nan 0.000 0.465 242 D N -0.860 119.493 120.400 -0.079 0.000 2.388 242 D HA 0.062 4.679 4.640 -0.038 0.000 0.221 242 D C -0.069 176.156 176.300 -0.126 0.000 1.133 242 D CA 0.166 54.117 54.000 -0.081 0.000 0.831 242 D CB -0.728 40.041 40.800 -0.052 0.000 0.962 242 D HN 0.479 nan 8.370 nan 0.000 0.502 243 E N -0.426 119.668 120.200 -0.176 0.000 2.553 243 E HA -0.156 4.171 4.350 -0.038 0.000 0.264 243 E C -0.388 176.024 176.600 -0.313 0.000 1.068 243 E CA 0.892 57.138 56.400 -0.258 0.000 0.774 243 E CB -2.344 27.231 29.700 -0.209 0.000 1.349 243 E HN 0.680 nan 8.360 nan 0.000 0.404 244 T N -3.487 110.893 114.554 -0.289 0.000 2.910 244 T HA 0.667 4.994 4.350 -0.038 0.000 0.287 244 T C -0.227 174.207 174.700 -0.444 0.000 1.050 244 T CA -0.837 61.131 62.100 -0.220 0.000 1.011 244 T CB 1.448 70.280 68.868 -0.060 0.000 1.195 244 T HN 0.243 nan 8.240 nan 0.000 0.540 245 W N -0.262 120.828 121.300 -0.349 0.000 2.578 245 W HA 0.659 5.296 4.660 -0.038 0.000 0.346 245 W C -0.898 175.414 176.519 -0.345 0.000 1.075 245 W CA -0.960 56.115 57.345 -0.449 0.000 1.233 245 W CB 1.281 30.320 29.460 -0.701 0.000 1.358 245 W HN 0.773 nan 8.180 nan 0.000 0.574 246 Y N 3.099 123.534 120.300 0.224 0.000 2.425 246 Y HA 0.671 5.198 4.550 -0.039 0.000 0.344 246 Y C -1.402 174.674 175.900 0.293 0.000 0.969 246 Y CA -1.319 56.928 58.100 0.244 0.000 1.052 246 Y CB 1.203 39.779 38.460 0.194 0.000 1.215 246 Y HN 0.354 nan 8.280 nan 0.000 0.451 247 L N 5.957 127.112 121.223 -0.113 0.000 2.434 247 L HA 0.540 4.858 4.340 -0.038 0.000 0.260 247 L C -1.846 174.715 176.870 -0.515 0.000 0.983 247 L CA -0.406 54.315 54.840 -0.197 0.000 0.820 247 L CB 2.390 44.323 42.059 -0.209 0.000 1.361 247 L HN 0.769 nan 8.230 nan 0.000 0.410 248 Q N 3.305 122.887 119.800 -0.365 0.000 2.451 248 Q HA 0.953 5.271 4.340 -0.038 0.000 0.281 248 Q C -1.710 174.085 176.000 -0.341 0.000 1.099 248 Q CA -0.987 54.564 55.803 -0.419 0.000 0.806 248 Q CB 2.405 30.896 28.738 -0.412 0.000 1.419 248 Q HN 0.944 nan 8.270 nan 0.000 0.427 249 A N 1.341 123.980 122.820 -0.302 0.000 2.359 249 A HA 0.697 4.994 4.320 -0.038 0.000 0.303 249 A C -0.495 177.117 177.584 0.045 0.000 1.066 249 A CA -0.514 51.419 52.037 -0.173 0.000 0.730 249 A CB 1.638 20.511 19.000 -0.213 0.000 1.211 249 A HN 0.791 nan 8.150 nan 0.000 0.439 250 T N -0.384 114.183 114.554 0.021 0.000 2.945 250 T HA 0.758 5.085 4.350 -0.038 0.000 0.286 250 T C -0.759 173.875 174.700 -0.109 0.000 1.025 250 T CA -0.720 61.373 62.100 -0.011 0.000 1.039 250 T CB 1.460 70.304 68.868 -0.041 0.000 1.068 250 T HN 1.205 nan 8.240 nan 0.000 0.497 251 L N 1.262 122.281 121.223 -0.339 0.000 2.505 251 L HA 0.527 4.845 4.340 -0.038 0.000 0.266 251 L C -1.229 175.421 176.870 -0.367 0.000 0.954 251 L CA -0.437 54.151 54.840 -0.419 0.000 0.852 251 L CB 1.866 43.461 42.059 -0.773 0.000 1.282 251 L HN 0.785 nan 8.230 nan 0.000 0.403 252 D N 2.192 122.451 120.400 -0.236 0.000 2.443 252 D HA 0.511 5.128 4.640 -0.038 0.000 0.239 252 D C -0.611 175.566 176.300 -0.204 0.000 1.136 252 D CA 1.085 54.970 54.000 -0.191 0.000 0.879 252 D CB 0.870 41.592 40.800 -0.131 0.000 1.195 252 D HN 0.478 nan 8.370 nan 0.000 0.443 253 V N -1.861 117.950 119.914 -0.172 0.000 2.969 253 V HA 0.752 4.850 4.120 -0.038 0.000 0.304 253 V C -0.218 175.821 176.094 -0.093 0.000 1.192 253 V CA -1.180 61.035 62.300 -0.142 0.000 0.962 253 V CB 0.848 32.564 31.823 -0.178 0.000 1.045 253 V HN 0.511 nan 8.190 nan 0.000 0.428 254 E N 1.695 121.856 120.200 -0.064 0.000 2.360 254 E HA 0.699 5.027 4.350 -0.038 0.000 0.269 254 E C 0.555 177.137 176.600 -0.029 0.000 1.022 254 E CA -0.191 56.185 56.400 -0.040 0.000 0.887 254 E CB 1.024 30.707 29.700 -0.027 0.000 0.990 254 E HN 2.260 nan 8.360 nan 0.000 0.426 255 A N 0.981 123.791 122.820 -0.017 0.000 2.540 255 A HA 0.519 4.816 4.320 -0.038 0.000 0.239 255 A C 1.767 179.361 177.584 0.017 0.000 1.061 255 A CA 1.088 53.127 52.037 0.003 0.000 0.758 255 A CB -0.441 18.565 19.000 0.010 0.000 0.991 255 A HN 2.305 nan 8.150 nan 0.000 0.502 256 G N 1.439 110.261 108.800 0.037 0.000 2.284 256 G HA2 -0.217 3.720 3.960 -0.038 0.000 0.216 256 G HA3 -0.217 3.720 3.960 -0.038 0.000 0.216 256 G C 0.632 175.561 174.900 0.048 0.000 1.009 256 G CA 0.538 45.664 45.100 0.043 0.000 0.625 256 G HN 0.717 nan 8.290 nan 0.000 0.501 257 E N 0.629 120.848 120.200 0.032 0.000 2.478 257 E HA 0.169 4.497 4.350 -0.038 0.000 0.194 257 E C 1.885 178.516 176.600 0.051 0.000 1.045 257 E CA 0.500 56.917 56.400 0.029 0.000 0.868 257 E CB 0.038 29.735 29.700 -0.004 0.000 0.885 257 E HN 0.649 nan 8.360 nan 0.000 0.505 258 E N 1.419 121.668 120.200 0.083 0.000 2.118 258 E HA -0.121 4.206 4.350 -0.038 0.000 0.195 258 E C 0.713 177.468 176.600 0.259 0.000 0.992 258 E CA 0.786 57.283 56.400 0.163 0.000 0.804 258 E CB -0.166 29.707 29.700 0.289 0.000 0.741 258 E HN 0.183 nan 8.360 nan 0.000 0.458 259 A N 0.759 123.700 122.820 0.202 0.000 2.592 259 A HA 0.246 4.544 4.320 -0.038 0.000 0.250 259 A C 1.323 179.013 177.584 0.178 0.000 1.017 259 A CA 0.932 53.069 52.037 0.167 0.000 0.794 259 A CB -0.925 18.135 19.000 0.101 0.000 0.917 259 A HN 0.548 nan 8.150 nan 0.000 0.515 260 G N 1.476 110.407 108.800 0.218 0.000 2.160 260 G HA2 -0.187 3.751 3.960 -0.038 0.000 0.244 260 G HA3 -0.187 3.751 3.960 -0.038 0.000 0.244 260 G C -0.110 174.967 174.900 0.295 0.000 1.022 260 G CA 0.343 45.586 45.100 0.239 0.000 0.741 260 G HN 0.898 nan 8.290 nan 0.000 0.508 261 L N 0.216 121.651 121.223 0.353 0.000 2.309 261 L HA 0.779 5.096 4.340 -0.038 0.000 0.282 261 L C 0.601 177.720 176.870 0.416 0.000 1.036 261 L CA -0.420 54.645 54.840 0.375 0.000 0.806 261 L CB 1.844 44.102 42.059 0.332 0.000 1.220 261 L HN 0.346 nan 8.230 nan 0.000 0.429 262 A N 2.322 125.288 122.820 0.244 0.000 2.355 262 A HA 0.558 4.855 4.320 -0.038 0.000 0.324 262 A C -1.043 176.389 177.584 -0.253 0.000 1.117 262 A CA -0.456 51.520 52.037 -0.102 0.000 0.785 262 A CB 1.660 20.398 19.000 -0.436 0.000 1.254 262 A HN 0.766 nan 8.150 nan 0.000 0.453 263 c N 2.294 120.553 118.600 -0.567 0.000 2.295 263 c HA 0.741 5.288 4.570 -0.038 0.000 0.331 263 c C 0.184 174.017 174.090 -0.430 0.000 1.280 263 c CA -0.467 55.380 56.329 -0.803 0.000 1.746 263 c CB -0.121 41.737 42.510 -1.086 0.000 2.328 263 c HN 0.852 nan 8.230 nan 0.000 0.521 264 R N 4.437 124.759 120.500 -0.296 0.000 2.534 264 R HA 0.740 5.057 4.340 -0.038 0.000 0.301 264 R C -1.758 174.555 176.300 0.022 0.000 0.961 264 R CA -0.407 55.648 56.100 -0.075 0.000 0.871 264 R CB 1.872 32.227 30.300 0.092 0.000 1.170 264 R HN 0.629 nan 8.270 nan 0.000 0.446 265 V N 4.918 124.848 119.914 0.027 0.000 2.483 265 V HA 0.361 4.458 4.120 -0.038 0.000 0.297 265 V C -0.599 175.552 176.094 0.095 0.000 1.027 265 V CA -0.836 61.487 62.300 0.039 0.000 0.855 265 V CB 1.844 33.614 31.823 -0.089 0.000 0.995 265 V HN 0.694 nan 8.190 nan 0.000 0.424 266 K N 3.337 123.850 120.400 0.188 0.000 2.138 266 K HA 0.792 5.089 4.320 -0.038 0.000 0.263 266 K C -0.940 175.722 176.600 0.102 0.000 0.965 266 K CA -0.822 55.505 56.287 0.067 0.000 0.868 266 K CB 1.872 34.322 32.500 -0.084 0.000 1.083 266 K HN 0.854 nan 8.250 nan 0.000 0.443 267 H N -0.580 118.461 119.070 -0.048 0.000 3.121 267 H HA 0.021 4.554 4.556 -0.038 0.000 0.337 267 H C 0.433 175.753 175.328 -0.013 0.000 1.198 267 H CA -0.238 55.782 56.048 -0.047 0.000 1.274 267 H CB 1.193 30.907 29.762 -0.079 0.000 1.954 267 H HN 0.570 nan 8.280 nan 0.000 0.531 268 S N 1.717 117.085 115.700 -0.554 0.000 2.392 268 S HA -0.287 4.160 4.470 -0.038 0.000 0.232 268 S C 2.060 176.657 174.600 -0.005 0.000 1.041 268 S CA 1.748 59.784 58.200 -0.273 0.000 1.026 268 S CB -0.750 62.249 63.200 -0.334 0.000 0.845 268 S HN 0.691 nan 8.310 nan 0.000 0.465 269 S N 2.183 118.049 115.700 0.277 0.000 2.447 269 S HA 0.112 4.560 4.470 -0.038 0.000 0.233 269 S C 1.676 176.390 174.600 0.190 0.000 1.006 269 S CA 0.824 59.210 58.200 0.310 0.000 0.957 269 S CB -0.777 62.685 63.200 0.436 0.000 0.773 269 S HN 0.569 nan 8.310 nan 0.000 0.507 270 L N 1.135 122.464 121.223 0.176 0.000 2.558 270 L HA 0.271 4.588 4.340 -0.038 0.000 0.225 270 L C 1.607 178.512 176.870 0.058 0.000 1.128 270 L CA 0.162 55.063 54.840 0.103 0.000 0.868 270 L CB -1.183 40.932 42.059 0.093 0.000 1.006 270 L HN 0.535 nan 8.230 nan 0.000 0.454 271 G N 1.099 109.926 108.800 0.044 0.000 2.395 271 G HA2 -0.190 3.747 3.960 -0.038 0.000 0.292 271 G HA3 -0.190 3.747 3.960 -0.038 0.000 0.292 271 G C 1.105 176.007 174.900 0.004 0.000 0.953 271 G CA 0.575 45.685 45.100 0.017 0.000 1.207 271 G HN 0.672 nan 8.290 nan 0.000 0.503 272 G N -1.207 107.588 108.800 -0.007 0.000 2.205 272 G HA2 -0.279 3.659 3.960 -0.038 0.000 0.261 272 G HA3 -0.279 3.659 3.960 -0.038 0.000 0.261 272 G C 0.457 175.348 174.900 -0.016 0.000 0.980 272 G CA 1.011 46.097 45.100 -0.024 0.000 0.632 272 G HN 1.216 nan 8.290 nan 0.000 0.533 273 Q N 2.105 121.907 119.800 0.003 0.000 2.681 273 Q HA 0.399 4.716 4.340 -0.038 0.000 0.222 273 Q C -0.168 175.838 176.000 0.010 0.000 1.258 273 Q CA -0.297 55.512 55.803 0.009 0.000 1.014 273 Q CB 0.215 28.966 28.738 0.021 0.000 1.384 273 Q HN 0.442 nan 8.270 nan 0.000 0.570 274 D N 1.400 121.795 120.400 -0.007 0.000 2.478 274 D HA -0.049 4.568 4.640 -0.038 0.000 0.234 274 D C 0.077 176.377 176.300 -0.001 0.000 1.154 274 D CA 0.554 54.549 54.000 -0.008 0.000 0.874 274 D CB 0.764 41.545 40.800 -0.031 0.000 1.198 274 D HN 0.440 nan 8.370 nan 0.000 0.455 275 I N 2.450 123.017 120.570 -0.005 0.000 2.352 275 I HA 0.136 4.283 4.170 -0.038 0.000 0.290 275 I C 0.465 176.550 176.117 -0.053 0.000 1.036 275 I CA -0.519 60.773 61.300 -0.014 0.000 1.336 275 I CB 0.234 38.226 38.000 -0.014 0.000 1.407 275 I HN 0.144 nan 8.210 nan 0.000 0.497 276 I N 5.580 126.118 120.570 -0.053 0.000 2.330 276 I HA 0.503 4.650 4.170 -0.038 0.000 0.289 276 I C -0.959 175.072 176.117 -0.144 0.000 1.001 276 I CA -0.466 60.744 61.300 -0.150 0.000 1.193 276 I CB 1.260 39.174 38.000 -0.143 0.000 1.345 276 I HN 0.437 nan 8.210 nan 0.000 0.461 277 L N 7.042 128.130 121.223 -0.226 0.000 2.316 277 L HA 0.506 4.823 4.340 -0.038 0.000 0.280 277 L C -0.823 175.977 176.870 -0.117 0.000 1.006 277 L CA -0.586 54.200 54.840 -0.091 0.000 0.836 277 L CB 1.069 43.100 42.059 -0.047 0.000 1.221 277 L HN 0.590 nan 8.230 nan 0.000 0.418 278 Y N 2.014 122.391 120.300 0.128 0.000 2.298 278 Y HA 0.145 4.671 4.550 -0.040 0.000 0.329 278 Y C 0.403 176.503 175.900 0.334 0.000 1.293 278 Y CA 0.031 58.248 58.100 0.195 0.000 1.388 278 Y CB 0.958 39.498 38.460 0.134 0.000 1.309 278 Y HN 0.538 nan 8.280 nan 0.000 0.544 279 W N 0.000 121.480 121.300 0.300 0.000 2.388 279 W HA 0.000 4.638 4.660 -0.037 0.000 0.303 279 W CA 0.000 57.486 57.345 0.235 0.000 1.226 279 W CB 0.000 29.608 29.460 0.247 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535