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 1w56_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLCPFTT HGQDGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAVGSXXXXX XXNKATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.574 177.584 -0.017 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 7 N N 0.008 118.698 118.700 -0.016 0.000 2.708 7 N HA -0.206 4.534 4.740 0.000 0.000 0.249 7 N C -0.036 175.461 175.510 -0.021 0.000 1.097 7 N CA 1.051 54.087 53.050 -0.023 0.000 0.710 7 N CB -1.066 37.395 38.487 -0.043 0.000 1.032 7 N HN 0.759 nan 8.380 nan 0.000 0.551 8 R N 0.742 121.241 120.500 -0.002 0.000 2.449 8 R HA 0.502 4.843 4.340 0.000 0.000 0.296 8 R C -0.006 176.319 176.300 0.042 0.000 1.047 8 R CA 0.430 56.540 56.100 0.017 0.000 1.018 8 R CB 0.712 31.027 30.300 0.025 0.000 0.962 8 R HN 0.278 nan 8.270 nan 0.000 0.428 9 A N 3.310 126.171 122.820 0.067 0.000 2.455 9 A HA 0.241 4.561 4.320 0.000 0.000 0.300 9 A C -1.383 176.321 177.584 0.200 0.000 1.040 9 A CA -0.779 51.330 52.037 0.120 0.000 0.697 9 A CB 0.870 19.925 19.000 0.091 0.000 1.265 9 A HN 0.732 nan 8.150 nan 0.000 0.407 10 Y N 4.536 124.887 120.300 0.084 0.000 2.597 10 Y HA 0.362 4.912 4.550 0.000 0.000 0.336 10 Y C -1.054 174.911 175.900 0.109 0.000 1.216 10 Y CA -0.391 57.755 58.100 0.077 0.000 1.463 10 Y CB 0.929 39.411 38.460 0.037 0.000 1.303 10 Y HN 0.538 nan 8.280 nan 0.000 0.576 11 P HA 0.008 nan 4.420 nan 0.000 0.261 11 P C 0.392 177.490 177.300 -0.336 0.000 1.268 11 P CA 0.617 63.206 63.100 -0.852 0.000 0.833 11 P CB 0.080 31.151 31.700 -1.048 0.000 1.231 12 Y N 1.088 121.288 120.300 -0.165 0.000 2.181 12 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 12 Y C 1.294 177.164 175.900 -0.049 0.000 1.146 12 Y CA 1.226 59.275 58.100 -0.086 0.000 1.164 12 Y CB -1.096 37.333 38.460 -0.053 0.000 0.982 12 Y HN -0.127 nan 8.280 nan 0.000 0.515 13 T N 2.815 117.465 114.554 0.159 0.000 2.733 13 T HA 0.407 4.757 4.350 0.000 0.000 0.294 13 T C -0.229 174.538 174.700 0.111 0.000 0.956 13 T CA -0.571 61.594 62.100 0.108 0.000 0.987 13 T CB 0.274 69.202 68.868 0.101 0.000 0.920 13 T HN 0.066 nan 8.240 nan 0.000 0.470 14 R N 3.440 123.989 120.500 0.082 0.000 2.371 14 R HA 0.339 4.679 4.340 0.000 0.000 0.312 14 R C 0.837 177.174 176.300 0.063 0.000 0.980 14 R CA -0.487 55.677 56.100 0.106 0.000 0.867 14 R CB 0.976 31.326 30.300 0.083 0.000 1.163 14 R HN 0.574 nan 8.270 nan 0.000 0.492 15 L N 1.889 123.148 121.223 0.059 0.000 2.456 15 L HA -0.076 4.264 4.340 0.000 0.000 0.224 15 L C 1.944 178.820 176.870 0.010 0.000 1.148 15 L CA 1.162 56.018 54.840 0.027 0.000 0.825 15 L CB -0.204 41.867 42.059 0.020 0.000 0.937 15 L HN 0.432 nan 8.230 nan 0.000 0.450 16 R N -0.169 120.342 120.500 0.018 0.000 2.237 16 R HA -0.069 4.271 4.340 0.000 0.000 0.219 16 R C 2.245 178.539 176.300 -0.010 0.000 1.080 16 R CA 0.547 56.648 56.100 0.002 0.000 0.995 16 R CB -0.137 30.170 30.300 0.012 0.000 0.875 16 R HN 0.411 nan 8.270 nan 0.000 0.462 17 R N 0.440 120.937 120.500 -0.004 0.000 2.073 17 R HA -0.055 4.285 4.340 0.000 0.000 0.234 17 R C 1.692 177.962 176.300 -0.050 0.000 1.134 17 R CA 1.187 57.278 56.100 -0.015 0.000 0.952 17 R CB -0.313 29.986 30.300 -0.002 0.000 0.850 17 R HN 0.209 nan 8.270 nan 0.000 0.433 18 N N 1.036 119.701 118.700 -0.059 0.000 2.223 18 N HA -0.131 4.609 4.740 0.000 0.000 0.185 18 N C 1.472 176.903 175.510 -0.132 0.000 1.016 18 N CA 1.092 54.078 53.050 -0.107 0.000 0.863 18 N CB -0.152 38.286 38.487 -0.081 0.000 0.983 18 N HN 0.262 nan 8.380 nan 0.000 0.429 19 R N 0.380 120.829 120.500 -0.085 0.000 2.339 19 R HA 0.056 4.396 4.340 0.000 0.000 0.199 19 R C 1.791 178.044 176.300 -0.078 0.000 1.018 19 R CA 0.151 56.204 56.100 -0.079 0.000 1.036 19 R CB 0.037 30.308 30.300 -0.048 0.000 0.899 19 R HN 0.065 nan 8.270 nan 0.000 0.473 20 R N 1.286 121.737 120.500 -0.082 0.000 2.096 20 R HA -0.045 4.295 4.340 0.000 0.000 0.235 20 R C -0.215 176.057 176.300 -0.046 0.000 1.127 20 R CA 1.392 57.463 56.100 -0.048 0.000 0.968 20 R CB 0.178 30.463 30.300 -0.025 0.000 0.861 20 R HN 0.061 nan 8.270 nan 0.000 0.440 21 D N -1.203 119.132 120.400 -0.109 0.000 2.575 21 D HA 0.054 4.694 4.640 0.000 0.000 0.236 21 D C -0.334 175.883 176.300 -0.138 0.000 1.075 21 D CA -0.442 53.514 54.000 -0.073 0.000 0.860 21 D CB 1.692 42.511 40.800 0.031 0.000 1.475 21 D HN -0.071 nan 8.370 nan 0.000 0.474 22 D N 0.663 121.049 120.400 -0.024 0.000 2.133 22 D HA -0.221 4.419 4.640 0.000 0.000 0.195 22 D C 1.878 178.151 176.300 -0.046 0.000 0.997 22 D CA 1.511 55.498 54.000 -0.020 0.000 0.840 22 D CB -0.066 40.757 40.800 0.039 0.000 0.947 22 D HN 0.485 nan 8.370 nan 0.000 0.452 23 F N 0.363 120.313 119.950 -0.000 0.000 2.186 23 F HA -0.034 4.493 4.527 0.000 0.000 0.299 23 F C 2.299 178.099 175.800 0.000 0.000 1.090 23 F CA 1.456 59.456 58.000 0.000 0.000 1.307 23 F CB -1.064 37.936 39.000 0.000 0.000 1.019 23 F HN 0.003 nan 8.300 nan 0.000 0.489 24 S N 0.541 115.487 115.700 -1.258 0.000 2.425 24 S HA 0.013 4.483 4.470 0.000 0.000 0.225 24 S C 1.953 176.340 174.600 -0.354 0.000 1.024 24 S CA 0.254 57.933 58.200 -0.867 0.000 0.951 24 S CB -0.643 61.989 63.200 -0.946 0.000 0.796 24 S HN 0.460 nan 8.310 nan 0.000 0.498 25 R N 1.424 121.755 120.500 -0.282 0.000 2.091 25 R HA 0.022 4.362 4.340 0.000 0.000 0.238 25 R C 2.697 178.940 176.300 -0.094 0.000 1.136 25 R CA 1.596 57.609 56.100 -0.146 0.000 0.959 25 R CB -0.307 29.929 30.300 -0.106 0.000 0.856 25 R HN 0.455 nan 8.270 nan 0.000 0.437 26 R N 0.504 120.959 120.500 -0.076 0.000 2.081 26 R HA -0.073 4.267 4.340 0.000 0.000 0.235 26 R C 2.416 178.706 176.300 -0.016 0.000 1.131 26 R CA 1.151 57.236 56.100 -0.024 0.000 0.960 26 R CB -0.398 29.911 30.300 0.015 0.000 0.856 26 R HN 0.189 nan 8.270 nan 0.000 0.436 27 L N 0.555 121.766 121.223 -0.021 0.000 2.042 27 L HA -0.152 4.188 4.340 0.000 0.000 0.210 27 L C 2.293 179.154 176.870 -0.014 0.000 1.076 27 L CA 1.190 56.032 54.840 0.005 0.000 0.749 27 L CB -0.358 41.718 42.059 0.029 0.000 0.893 27 L HN 0.192 nan 8.230 nan 0.000 0.432 28 V N -2.944 116.946 119.914 -0.041 0.000 3.608 28 V HA 0.068 4.188 4.120 0.000 0.000 0.269 28 V C 1.309 177.386 176.094 -0.028 0.000 1.245 28 V CA -0.268 62.012 62.300 -0.033 0.000 1.138 28 V CB -0.634 31.163 31.823 -0.044 0.000 0.841 28 V HN 0.268 nan 8.190 nan 0.000 0.451 29 R N 1.407 121.890 120.500 -0.029 0.000 2.502 29 R HA 0.010 4.350 4.340 0.000 0.000 0.292 29 R C 0.967 177.256 176.300 -0.018 0.000 0.998 29 R CA 0.608 56.693 56.100 -0.026 0.000 1.056 29 R CB 0.311 30.596 30.300 -0.024 0.000 0.939 29 R HN 0.578 nan 8.270 nan 0.000 0.411 30 E N 2.423 122.612 120.200 -0.019 0.000 2.299 30 E HA 0.011 4.361 4.350 0.000 0.000 0.193 30 E C -0.189 176.403 176.600 -0.013 0.000 0.998 30 E CA 0.508 56.899 56.400 -0.015 0.000 0.851 30 E CB 0.272 29.963 29.700 -0.016 0.000 0.795 30 E HN 0.560 nan 8.360 nan 0.000 0.492 31 N N -0.125 118.566 118.700 -0.015 0.000 2.331 31 N HA 0.294 5.034 4.740 0.000 0.000 0.280 31 N C -1.601 173.901 175.510 -0.013 0.000 1.155 31 N CA -0.347 52.695 53.050 -0.013 0.000 0.822 31 N CB 2.947 41.426 38.487 -0.013 0.000 1.619 31 N HN -0.225 nan 8.380 nan 0.000 0.476 32 V N 2.083 121.992 119.914 -0.010 0.000 2.567 32 V HA 0.248 4.368 4.120 0.000 0.000 0.298 32 V C -0.416 175.674 176.094 -0.006 0.000 1.047 32 V CA -0.695 61.600 62.300 -0.008 0.000 0.880 32 V CB 2.147 33.967 31.823 -0.005 0.000 1.009 32 V HN 0.529 nan 8.190 nan 0.000 0.429 33 L N 6.164 127.385 121.223 -0.003 0.000 2.453 33 L HA 0.624 4.964 4.340 0.000 0.000 0.272 33 L C 0.579 177.449 176.870 0.000 0.000 1.182 33 L CA 1.228 56.069 54.840 0.001 0.000 0.858 33 L CB 1.225 43.288 42.059 0.008 0.000 1.120 33 L HN 0.940 nan 8.230 nan 0.000 0.474 34 T N 0.784 115.337 114.554 -0.001 0.000 2.887 34 T HA 0.396 4.747 4.350 0.000 0.000 0.292 34 T C 1.060 175.759 174.700 -0.001 0.000 1.087 34 T CA -0.219 61.881 62.100 0.000 0.000 1.009 34 T CB 1.056 69.924 68.868 -0.001 0.000 1.203 34 T HN 0.625 nan 8.240 nan 0.000 0.518 35 V N -1.068 118.847 119.914 0.002 0.000 2.720 35 V HA -0.026 4.094 4.120 0.000 0.000 0.256 35 V C 1.704 177.794 176.094 -0.007 0.000 1.082 35 V CA 1.733 64.033 62.300 -0.001 0.000 1.101 35 V CB -1.135 30.692 31.823 0.006 0.000 0.693 35 V HN 0.811 nan 8.190 nan 0.000 0.479 36 D N 0.978 121.376 120.400 -0.004 0.000 2.309 36 D HA -0.103 4.537 4.640 0.000 0.000 0.212 36 D C 1.511 177.805 176.300 -0.010 0.000 0.968 36 D CA 1.384 55.382 54.000 -0.004 0.000 0.882 36 D CB -0.225 40.574 40.800 -0.002 0.000 0.918 36 D HN 0.564 nan 8.370 nan 0.000 0.503 37 D N -0.323 120.065 120.400 -0.020 0.000 2.339 37 D HA 0.075 4.715 4.640 0.000 0.000 0.217 37 D C 0.476 176.753 176.300 -0.038 0.000 1.050 37 D CA 0.088 54.066 54.000 -0.037 0.000 0.856 37 D CB 0.809 41.589 40.800 -0.034 0.000 0.922 37 D HN 0.219 nan 8.370 nan 0.000 0.518 38 L N 1.086 122.286 121.223 -0.038 0.000 2.307 38 L HA 0.499 4.839 4.340 0.000 0.000 0.284 38 L C -0.222 176.586 176.870 -0.104 0.000 1.023 38 L CA -0.555 54.245 54.840 -0.067 0.000 0.810 38 L CB 2.199 44.223 42.059 -0.057 0.000 1.231 38 L HN -0.321 nan 8.230 nan 0.000 0.423 39 I N 3.959 124.432 120.570 -0.162 0.000 2.466 39 I HA 0.275 4.445 4.170 0.000 0.000 0.289 39 I C -0.942 174.981 176.117 -0.325 0.000 1.026 39 I CA -0.645 60.524 61.300 -0.219 0.000 1.078 39 I CB 2.521 40.395 38.000 -0.210 0.000 1.249 39 I HN 0.346 nan 8.210 nan 0.000 0.429 40 L N 9.881 130.877 121.223 -0.378 0.000 2.257 40 L HA 0.597 4.937 4.340 0.000 0.000 0.290 40 L C -2.524 174.060 176.870 -0.476 0.000 1.044 40 L CA -1.714 52.833 54.840 -0.488 0.000 0.810 40 L CB 0.678 42.323 42.059 -0.690 0.000 1.193 40 L HN 0.230 nan 8.230 nan 0.000 0.425 41 P HA 0.361 nan 4.420 nan 0.000 0.278 41 P C -1.527 175.595 177.300 -0.297 0.000 1.238 41 P CA -0.293 62.618 63.100 -0.315 0.000 0.794 41 P CB 1.324 32.781 31.700 -0.406 0.000 0.955 42 V N -0.531 119.249 119.914 -0.223 0.000 2.851 42 V HA 0.578 4.698 4.120 0.000 0.000 0.307 42 V C -1.335 174.643 176.094 -0.192 0.000 1.129 42 V CA -0.895 61.283 62.300 -0.204 0.000 0.932 42 V CB 1.471 33.242 31.823 -0.086 0.000 1.024 42 V HN 0.142 nan 8.190 nan 0.000 0.426 43 F N 3.342 123.393 119.950 0.169 0.000 2.405 43 F HA 0.737 5.264 4.527 0.000 0.000 0.355 43 F C 0.334 176.181 175.800 0.077 0.000 1.121 43 F CA -0.721 57.343 58.000 0.107 0.000 1.112 43 F CB 1.841 40.842 39.000 0.001 0.000 1.126 43 F HN 0.418 nan 8.300 nan 0.000 0.481 44 V N 5.549 125.598 119.914 0.225 0.000 2.409 44 V HA 0.388 4.508 4.120 0.000 0.000 0.291 44 V C 0.090 176.247 176.094 0.105 0.000 1.020 44 V CA -0.858 61.525 62.300 0.138 0.000 0.848 44 V CB 1.411 33.293 31.823 0.099 0.000 0.990 44 V HN 0.560 nan 8.190 nan 0.000 0.430 45 L N 2.939 124.211 121.223 0.082 0.000 2.421 45 L HA 0.454 4.794 4.340 0.000 0.000 0.263 45 L C 0.935 177.831 176.870 0.044 0.000 1.122 45 L CA -0.255 54.616 54.840 0.051 0.000 0.804 45 L CB 0.828 42.911 42.059 0.040 0.000 1.150 45 L HN 0.614 nan 8.230 nan 0.000 0.457 46 D N 0.759 121.179 120.400 0.033 0.000 2.124 46 D HA 0.097 4.737 4.640 0.000 0.000 0.286 46 D C 1.050 177.364 176.300 0.023 0.000 1.130 46 D CA 0.697 54.715 54.000 0.029 0.000 1.031 46 D CB 0.007 40.822 40.800 0.025 0.000 1.148 46 D HN 0.600 nan 8.370 nan 0.000 0.489 47 G N -0.312 108.498 108.800 0.017 0.000 2.901 47 G HA2 -0.205 3.756 3.960 0.000 0.000 1.000 47 G HA3 -0.205 3.756 3.960 0.000 0.000 1.000 47 G C -0.055 174.856 174.900 0.017 0.000 1.121 47 G CA 0.828 45.938 45.100 0.015 0.000 0.808 47 G HN 0.551 nan 8.290 nan 0.000 0.911 48 V N 0.239 120.161 119.914 0.013 0.000 2.888 48 V HA 0.543 4.663 4.120 0.000 0.000 0.309 48 V C -0.192 175.908 176.094 0.010 0.000 1.114 48 V CA -0.016 62.292 62.300 0.012 0.000 0.940 48 V CB 1.820 33.648 31.823 0.009 0.000 1.021 48 V HN 1.018 nan 8.190 nan 0.000 0.426 49 N N 3.795 122.501 118.700 0.011 0.000 2.740 49 N HA -0.159 4.581 4.740 0.000 0.000 0.248 49 N C -0.361 175.155 175.510 0.011 0.000 1.062 49 N CA 1.140 54.195 53.050 0.009 0.000 0.704 49 N CB -0.558 37.932 38.487 0.005 0.000 0.968 49 N HN 0.802 nan 8.380 nan 0.000 0.547 50 Q N -0.050 119.759 119.800 0.015 0.000 2.356 50 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 50 Q C -0.295 175.719 176.000 0.024 0.000 1.058 50 Q CA -0.568 55.244 55.803 0.016 0.000 0.802 50 Q CB 2.430 31.177 28.738 0.015 0.000 1.303 50 Q HN 0.133 nan 8.270 nan 0.000 0.444 51 R N 1.260 121.773 120.500 0.022 0.000 2.771 51 R HA 0.525 4.865 4.340 0.000 0.000 0.274 51 R C -1.075 175.237 176.300 0.019 0.000 0.987 51 R CA -0.751 55.367 56.100 0.030 0.000 0.908 51 R CB 2.400 32.721 30.300 0.036 0.000 1.213 51 R HN 0.562 nan 8.270 nan 0.000 0.468 52 E N 0.417 120.627 120.200 0.017 0.000 2.314 52 E HA 0.328 4.678 4.350 0.000 0.000 0.272 52 E C -1.105 175.492 176.600 -0.005 0.000 0.884 52 E CA -0.571 55.827 56.400 -0.003 0.000 0.753 52 E CB 2.651 32.338 29.700 -0.022 0.000 1.213 52 E HN 0.335 nan 8.360 nan 0.000 0.432 53 S N 1.514 117.207 115.700 -0.012 0.000 2.646 53 S HA 0.479 4.949 4.470 0.000 0.000 0.276 53 S C -0.101 174.471 174.600 -0.047 0.000 1.222 53 S CA -0.501 57.690 58.200 -0.015 0.000 1.014 53 S CB 0.490 63.687 63.200 -0.005 0.000 0.991 53 S HN 0.309 nan 8.310 nan 0.000 0.533 54 I N 3.204 123.739 120.570 -0.059 0.000 2.382 54 I HA 0.284 4.454 4.170 0.000 0.000 0.286 54 I C -1.793 174.282 176.117 -0.071 0.000 1.002 54 I CA -2.225 59.012 61.300 -0.106 0.000 1.135 54 I CB 1.974 39.864 38.000 -0.183 0.000 1.288 54 I HN 0.424 nan 8.210 nan 0.000 0.448 55 P HA -0.154 nan 4.420 nan 0.000 0.215 55 P C 1.163 178.444 177.300 -0.032 0.000 1.153 55 P CA 1.211 64.286 63.100 -0.042 0.000 0.853 55 P CB 0.145 31.818 31.700 -0.044 0.000 0.788 56 S N -2.797 112.876 115.700 -0.045 0.000 2.605 56 S HA 0.224 4.694 4.470 0.000 0.000 0.217 56 S C 0.819 175.421 174.600 0.004 0.000 0.958 56 S CA -0.061 58.126 58.200 -0.021 0.000 0.919 56 S CB -0.678 62.505 63.200 -0.027 0.000 0.780 56 S HN 0.017 nan 8.310 nan 0.000 0.507 57 M N 3.056 122.655 119.600 -0.002 0.000 2.126 57 M HA 0.361 4.842 4.480 0.000 0.000 0.217 57 M C -2.965 173.420 176.300 0.142 0.000 0.873 57 M CA -1.906 53.444 55.300 0.082 0.000 0.707 57 M CB 1.788 34.331 32.600 -0.095 0.000 1.515 57 M HN -0.095 nan 8.290 nan 0.000 0.369 58 P HA 0.035 nan 4.420 nan 0.000 0.262 58 P C 0.982 178.405 177.300 0.205 0.000 1.182 58 P CA 1.269 64.438 63.100 0.115 0.000 0.761 58 P CB 0.748 32.479 31.700 0.052 0.000 0.795 59 G N 1.551 110.436 108.800 0.142 0.000 2.199 59 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 59 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 59 G C -0.068 174.915 174.900 0.138 0.000 0.982 59 G CA 0.002 45.199 45.100 0.163 0.000 0.632 59 G HN 0.551 nan 8.290 nan 0.000 0.529 60 V N 0.973 120.936 119.914 0.083 0.000 2.427 60 V HA 0.620 4.740 4.120 0.000 0.000 0.286 60 V C 0.148 176.279 176.094 0.062 0.000 1.034 60 V CA -0.605 61.717 62.300 0.036 0.000 0.893 60 V CB 1.704 33.470 31.823 -0.095 0.000 0.982 60 V HN 0.365 nan 8.190 nan 0.000 0.452 61 E N 3.389 123.654 120.200 0.109 0.000 2.212 61 E HA 0.508 4.858 4.350 0.000 0.000 0.268 61 E C -0.759 175.931 176.600 0.150 0.000 0.902 61 E CA -0.917 55.542 56.400 0.098 0.000 0.779 61 E CB 2.173 31.934 29.700 0.100 0.000 1.172 61 E HN 0.555 nan 8.360 nan 0.000 0.409 62 R N 2.132 122.696 120.500 0.106 0.000 2.543 62 R HA 0.364 4.704 4.340 0.000 0.000 0.277 62 R C -0.349 176.019 176.300 0.113 0.000 1.074 62 R CA -0.012 56.169 56.100 0.135 0.000 1.076 62 R CB 0.365 30.695 30.300 0.050 0.000 0.993 62 R HN 0.321 nan 8.270 nan 0.000 0.459 63 L N 1.685 122.988 121.223 0.133 0.000 2.410 63 L HA 0.305 4.645 4.340 0.000 0.000 0.270 63 L C 0.285 177.207 176.870 0.087 0.000 0.983 63 L CA -0.899 54.005 54.840 0.107 0.000 0.822 63 L CB 2.151 44.292 42.059 0.136 0.000 1.285 63 L HN 0.771 nan 8.230 nan 0.000 0.409 64 S N 1.701 117.437 115.700 0.060 0.000 2.589 64 S HA 0.294 4.765 4.470 0.000 0.000 0.265 64 S C 1.233 175.865 174.600 0.053 0.000 1.342 64 S CA -0.575 57.655 58.200 0.050 0.000 1.005 64 S CB 1.002 64.222 63.200 0.033 0.000 0.909 64 S HN 0.543 nan 8.310 nan 0.000 0.555 65 I N 1.454 122.052 120.570 0.048 0.000 2.208 65 I HA -0.227 3.943 4.170 0.000 0.000 0.245 65 I C 2.456 178.599 176.117 0.043 0.000 1.097 65 I CA 1.815 63.145 61.300 0.051 0.000 1.363 65 I CB -0.624 37.402 38.000 0.044 0.000 1.051 65 I HN 0.846 nan 8.210 nan 0.000 0.413 66 D N 0.587 121.005 120.400 0.029 0.000 2.144 66 D HA -0.239 4.401 4.640 0.000 0.000 0.199 66 D C 1.820 178.128 176.300 0.013 0.000 0.984 66 D CA 1.178 55.189 54.000 0.020 0.000 0.834 66 D CB -0.461 40.345 40.800 0.011 0.000 0.955 66 D HN 0.386 nan 8.370 nan 0.000 0.465 67 Q N 0.180 119.989 119.800 0.014 0.000 2.079 67 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 67 Q C 2.526 178.512 176.000 -0.023 0.000 0.974 67 Q CA 0.387 56.189 55.803 -0.001 0.000 0.840 67 Q CB -0.641 28.108 28.738 0.017 0.000 0.898 67 Q HN 0.327 nan 8.270 nan 0.000 0.430 68 L N 0.862 122.099 121.223 0.024 0.000 2.013 68 L HA -0.190 4.150 4.340 0.000 0.000 0.212 68 L C 2.176 179.028 176.870 -0.029 0.000 1.073 68 L CA 1.597 56.456 54.840 0.033 0.000 0.753 68 L CB -0.737 41.393 42.059 0.118 0.000 0.890 68 L HN 0.152 nan 8.230 nan 0.000 0.432 69 L N -1.208 120.044 121.223 0.049 0.000 2.083 69 L HA -0.248 4.093 4.340 0.000 0.000 0.209 69 L C 2.504 179.415 176.870 0.069 0.000 1.083 69 L CA 1.445 56.368 54.840 0.140 0.000 0.752 69 L CB -0.540 41.592 42.059 0.122 0.000 0.899 69 L HN 0.300 nan 8.230 nan 0.000 0.433 70 I N -0.473 120.076 120.570 -0.035 0.000 2.142 70 I HA -0.252 3.918 4.170 0.000 0.000 0.240 70 I C 2.618 178.587 176.117 -0.246 0.000 1.078 70 I CA 1.192 62.440 61.300 -0.086 0.000 1.343 70 I CB -0.298 37.657 38.000 -0.075 0.000 1.046 70 I HN 0.250 nan 8.210 nan 0.000 0.405 71 E N 0.884 120.826 120.200 -0.430 0.000 2.150 71 E HA -0.166 4.184 4.350 0.000 0.000 0.193 71 E C 2.302 178.065 176.600 -1.394 0.000 0.985 71 E CA 1.297 57.177 56.400 -0.866 0.000 0.814 71 E CB -0.348 28.761 29.700 -0.984 0.000 0.752 71 E HN 0.500 nan 8.360 nan 0.000 0.466 72 A N 1.755 123.914 122.820 -1.101 0.000 2.024 72 A HA -0.202 4.119 4.320 0.000 0.000 0.220 72 A C 1.981 179.109 177.584 -0.760 0.000 1.164 72 A CA 1.158 52.692 52.037 -0.837 0.000 0.643 72 A CB -0.280 18.400 19.000 -0.533 0.000 0.806 72 A HN 0.105 nan 8.150 nan 0.000 0.451 73 E N -0.309 119.628 120.200 -0.437 0.000 2.085 73 E HA -0.252 4.098 4.350 0.000 0.000 0.194 73 E C 1.949 178.441 176.600 -0.181 0.000 0.994 73 E CA 1.673 57.977 56.400 -0.161 0.000 0.801 73 E CB -0.232 29.477 29.700 0.016 0.000 0.743 73 E HN 0.899 nan 8.360 nan 0.000 0.453 74 E N -0.008 120.034 120.200 -0.264 0.000 2.072 74 E HA -0.153 4.197 4.350 0.000 0.000 0.190 74 E C 1.885 178.468 176.600 -0.028 0.000 0.982 74 E CA 0.979 57.285 56.400 -0.155 0.000 0.803 74 E CB -0.074 29.515 29.700 -0.184 0.000 0.755 74 E HN 0.207 nan 8.360 nan 0.000 0.453 75 W N 0.374 121.601 121.300 -0.121 0.000 2.335 75 W HA -0.134 4.527 4.660 0.000 0.000 0.311 75 W C 2.191 178.625 176.519 -0.142 0.000 1.213 75 W CA 0.538 57.806 57.345 -0.129 0.000 1.274 75 W CB -1.266 28.099 29.460 -0.157 0.000 1.148 75 W HN 0.064 nan 8.180 nan 0.000 0.498 76 V N 1.022 120.932 119.914 -0.007 0.000 2.343 76 V HA -0.256 3.864 4.120 0.000 0.000 0.247 76 V C 2.589 178.688 176.094 0.008 0.000 1.051 76 V CA 2.301 64.572 62.300 -0.050 0.000 1.036 76 V CB -1.554 30.163 31.823 -0.176 0.000 0.654 76 V HN 0.141 nan 8.190 nan 0.000 0.451 77 A N -0.501 122.323 122.820 0.007 0.000 1.978 77 A HA -0.139 4.181 4.320 0.000 0.000 0.220 77 A C 2.124 179.730 177.584 0.036 0.000 1.170 77 A CA 1.615 53.667 52.037 0.026 0.000 0.636 77 A CB -0.488 18.523 19.000 0.019 0.000 0.810 77 A HN 0.535 nan 8.150 nan 0.000 0.448 78 L N -1.595 119.660 121.223 0.052 0.000 2.554 78 L HA 0.161 4.501 4.340 0.000 0.000 0.226 78 L C 1.702 178.598 176.870 0.043 0.000 1.137 78 L CA 0.597 55.471 54.840 0.057 0.000 0.863 78 L CB -0.093 42.020 42.059 0.089 0.000 0.985 78 L HN 0.592 nan 8.230 nan 0.000 0.451 79 G N 0.560 109.382 108.800 0.036 0.000 2.141 79 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 79 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 79 G C 0.266 175.173 174.900 0.013 0.000 0.982 79 G CA -0.377 44.737 45.100 0.023 0.000 0.662 79 G HN 0.248 nan 8.290 nan 0.000 0.527 80 I N 2.032 122.610 120.570 0.014 0.000 2.662 80 I HA 0.093 4.263 4.170 0.000 0.000 0.285 80 I C 0.018 176.116 176.117 -0.031 0.000 1.161 80 I CA -1.321 59.965 61.300 -0.024 0.000 1.415 80 I CB 1.041 39.007 38.000 -0.056 0.000 1.385 80 I HN -0.015 nan 8.210 nan 0.000 0.552 81 P HA 0.015 nan 4.420 nan 0.000 0.222 81 P C 0.035 177.308 177.300 -0.044 0.000 1.153 81 P CA 0.776 63.860 63.100 -0.027 0.000 0.798 81 P CB 0.452 32.145 31.700 -0.012 0.000 0.796 82 A N -0.926 121.845 122.820 -0.081 0.000 2.612 82 A HA 0.668 4.989 4.320 0.000 0.000 0.293 82 A C -1.444 176.042 177.584 -0.164 0.000 1.075 82 A CA -0.662 51.313 52.037 -0.104 0.000 0.680 82 A CB 0.659 19.594 19.000 -0.109 0.000 1.279 82 A HN -0.035 nan 8.150 nan 0.000 0.411 83 L N 0.525 121.649 121.223 -0.165 0.000 2.334 83 L HA 0.822 5.162 4.340 0.000 0.000 0.273 83 L C 0.295 177.030 176.870 -0.224 0.000 1.013 83 L CA -0.869 53.839 54.840 -0.220 0.000 0.816 83 L CB 2.072 44.032 42.059 -0.166 0.000 1.278 83 L HN 0.865 nan 8.230 nan 0.000 0.431 84 A N 3.479 126.142 122.820 -0.262 0.000 2.291 84 A HA 0.709 5.029 4.320 0.000 0.000 0.311 84 A C -0.665 176.683 177.584 -0.395 0.000 1.224 84 A CA -0.474 51.380 52.037 -0.305 0.000 0.821 84 A CB 0.593 19.454 19.000 -0.232 0.000 1.172 84 A HN 0.635 nan 8.150 nan 0.000 0.494 85 L N 2.109 123.057 121.223 -0.458 0.000 2.312 85 L HA 0.518 4.859 4.340 0.000 0.000 0.281 85 L C -1.149 175.350 176.870 -0.618 0.000 1.070 85 L CA -0.126 54.489 54.840 -0.374 0.000 0.805 85 L CB 0.768 42.691 42.059 -0.226 0.000 1.174 85 L HN 0.646 nan 8.230 nan 0.000 0.434 86 F N 3.667 123.608 119.950 -0.014 0.000 2.496 86 F HA 0.397 4.924 4.527 0.000 0.000 0.341 86 F C -2.126 173.733 175.800 0.098 0.000 1.134 86 F CA -2.271 55.782 58.000 0.089 0.000 0.968 86 F CB 1.533 40.636 39.000 0.172 0.000 1.205 86 F HN 0.256 nan 8.300 nan 0.000 0.436 87 P HA 0.170 nan 4.420 nan 0.000 0.279 87 P C -0.562 176.770 177.300 0.054 0.000 1.239 87 P CA -0.265 62.907 63.100 0.119 0.000 0.789 87 P CB 2.118 33.890 31.700 0.119 0.000 0.933 88 V N 3.513 123.449 119.914 0.037 0.000 2.247 88 V HA 0.105 4.226 4.120 0.000 0.000 0.262 88 V C 0.695 176.760 176.094 -0.050 0.000 1.096 88 V CA -0.104 62.174 62.300 -0.037 0.000 0.895 88 V CB -0.307 31.499 31.823 -0.028 0.000 1.141 88 V HN 0.540 nan 8.190 nan 0.000 0.478 89 T N 7.103 121.596 114.554 -0.103 0.000 2.888 89 T HA 0.182 4.532 4.350 0.000 0.000 0.301 89 T C -2.223 172.451 174.700 -0.044 0.000 1.001 89 T CA -0.559 61.504 62.100 -0.061 0.000 1.147 89 T CB 0.749 69.531 68.868 -0.143 0.000 0.931 89 T HN 0.354 nan 8.240 nan 0.000 0.541 90 P HA 0.035 nan 4.420 nan 0.000 0.268 90 P C 1.341 178.634 177.300 -0.013 0.000 1.204 90 P CA -0.331 62.762 63.100 -0.011 0.000 0.768 90 P CB 0.365 32.068 31.700 0.004 0.000 0.842 91 V N 2.386 122.287 119.914 -0.021 0.000 2.380 91 V HA -0.278 3.842 4.120 0.000 0.000 0.251 91 V C 1.840 177.929 176.094 -0.008 0.000 1.063 91 V CA 2.122 64.409 62.300 -0.021 0.000 1.055 91 V CB -1.480 30.330 31.823 -0.022 0.000 0.657 91 V HN 0.626 nan 8.190 nan 0.000 0.455 92 E N 0.607 120.805 120.200 -0.003 0.000 2.338 92 E HA -0.220 4.130 4.350 0.000 0.000 0.197 92 E C 1.654 178.258 176.600 0.007 0.000 1.007 92 E CA 1.035 57.436 56.400 0.002 0.000 0.849 92 E CB -0.328 29.373 29.700 0.002 0.000 0.774 92 E HN 0.529 nan 8.360 nan 0.000 0.506 93 K N 1.019 121.429 120.400 0.016 0.000 2.393 93 K HA 0.162 4.482 4.320 0.000 0.000 0.193 93 K C 0.510 177.136 176.600 0.043 0.000 1.026 93 K CA 0.144 56.449 56.287 0.030 0.000 1.064 93 K CB 0.418 32.950 32.500 0.054 0.000 0.833 93 K HN 0.144 nan 8.250 nan 0.000 0.521 94 K N 1.459 121.876 120.400 0.029 0.000 2.202 94 K HA 0.195 4.515 4.320 0.000 0.000 0.264 94 K C 0.380 176.987 176.600 0.012 0.000 1.010 94 K CA -0.084 56.219 56.287 0.026 0.000 0.940 94 K CB 1.029 33.520 32.500 -0.015 0.000 0.983 94 K HN 0.030 nan 8.250 nan 0.000 0.475 95 S N 0.176 115.881 115.700 0.008 0.000 2.611 95 S HA 0.242 4.712 4.470 0.000 0.000 0.268 95 S C 0.491 175.104 174.600 0.021 0.000 1.156 95 S CA -0.970 57.238 58.200 0.013 0.000 0.817 95 S CB 0.424 63.628 63.200 0.006 0.000 1.122 95 S HN 0.500 nan 8.310 nan 0.000 0.466 96 L N 0.877 122.133 121.223 0.055 0.000 2.201 96 L HA -0.005 4.335 4.340 0.000 0.000 0.212 96 L C 1.903 178.828 176.870 0.092 0.000 1.105 96 L CA 1.754 56.658 54.840 0.107 0.000 0.775 96 L CB -0.587 41.536 42.059 0.106 0.000 0.913 96 L HN 0.907 nan 8.230 nan 0.000 0.440 97 D N -0.128 120.304 120.400 0.054 0.000 2.349 97 D HA 0.007 4.647 4.640 0.000 0.000 0.215 97 D C 1.237 177.555 176.300 0.031 0.000 1.016 97 D CA 0.641 54.671 54.000 0.050 0.000 0.870 97 D CB 0.080 40.910 40.800 0.050 0.000 0.917 97 D HN 0.102 nan 8.370 nan 0.000 0.524 98 A N -0.334 122.491 122.820 0.009 0.000 2.798 98 A HA -0.189 4.131 4.320 0.000 0.000 0.282 98 A C 1.870 179.328 177.584 -0.211 0.000 1.464 98 A CA 1.244 53.269 52.037 -0.020 0.000 0.844 98 A CB -2.219 16.807 19.000 0.043 0.000 1.006 98 A HN 0.834 nan 8.150 nan 0.000 0.577 99 A N -0.814 121.843 122.820 -0.272 0.000 2.070 99 A HA 0.031 4.351 4.320 0.000 0.000 0.220 99 A C 1.666 178.687 177.584 -0.938 0.000 1.159 99 A CA 2.063 53.685 52.037 -0.692 0.000 0.656 99 A CB -0.280 18.517 19.000 -0.338 0.000 0.800 99 A HN 0.980 nan 8.150 nan 0.000 0.453 100 E N 0.493 120.375 120.200 -0.531 0.000 2.265 100 E HA -0.062 4.288 4.350 0.000 0.000 0.196 100 E C 1.835 177.888 176.600 -0.912 0.000 0.996 100 E CA 1.155 57.269 56.400 -0.478 0.000 0.832 100 E CB -0.465 29.179 29.700 -0.093 0.000 0.756 100 E HN 0.512 nan 8.360 nan 0.000 0.491 101 A N -0.002 122.036 122.820 -1.302 0.000 1.978 101 A HA -0.181 4.140 4.320 0.000 0.000 0.220 101 A C 1.555 178.778 177.584 -0.602 0.000 1.170 101 A CA 1.670 52.884 52.037 -1.371 0.000 0.636 101 A CB -0.761 17.785 19.000 -0.757 0.000 0.810 101 A HN 0.576 nan 8.150 nan 0.000 0.448 102 Y N -2.466 117.623 120.300 -0.352 0.000 2.612 102 Y HA 0.415 4.965 4.550 0.000 0.000 0.250 102 Y C 0.194 176.012 175.900 -0.137 0.000 1.175 102 Y CA -1.438 56.532 58.100 -0.217 0.000 1.205 102 Y CB -0.963 37.389 38.460 -0.181 0.000 1.201 102 Y HN 0.140 nan 8.280 nan 0.000 0.532 103 N N 4.376 122.932 118.700 -0.240 0.000 2.434 103 N HA 0.033 4.773 4.740 0.000 0.000 0.268 103 N C -1.764 173.734 175.510 -0.020 0.000 1.256 103 N CA -1.887 51.101 53.050 -0.104 0.000 0.914 103 N CB 1.187 39.588 38.487 -0.144 0.000 1.088 103 N HN 0.077 nan 8.380 nan 0.000 0.478 104 P HA -0.094 nan 4.420 nan 0.000 0.221 104 P C 0.073 177.386 177.300 0.022 0.000 1.145 104 P CA 1.253 64.371 63.100 0.030 0.000 0.795 104 P CB 0.379 32.099 31.700 0.033 0.000 0.775 105 E N -0.743 119.464 120.200 0.012 0.000 2.501 105 E HA 0.197 4.547 4.350 0.000 0.000 0.200 105 E C 1.150 177.761 176.600 0.018 0.000 1.016 105 E CA -0.123 56.285 56.400 0.014 0.000 0.921 105 E CB 0.175 29.881 29.700 0.010 0.000 1.034 105 E HN 0.130 nan 8.360 nan 0.000 0.468 106 G N 0.977 109.787 108.800 0.018 0.000 2.664 106 G HA2 0.108 4.068 3.960 0.000 0.000 0.242 106 G HA3 0.108 4.068 3.960 0.000 0.000 0.242 106 G C 1.217 176.155 174.900 0.063 0.000 1.225 106 G CA -0.503 44.623 45.100 0.044 0.000 0.849 106 G HN 0.054 nan 8.290 nan 0.000 0.581 107 I N 1.084 121.710 120.570 0.093 0.000 2.163 107 I HA -0.289 3.881 4.170 0.000 0.000 0.243 107 I C 3.124 179.274 176.117 0.053 0.000 1.085 107 I CA 1.819 63.163 61.300 0.075 0.000 1.347 107 I CB -0.235 37.817 38.000 0.087 0.000 1.044 107 I HN 0.542 nan 8.210 nan 0.000 0.408 108 A N -0.022 122.838 122.820 0.068 0.000 1.902 108 A HA -0.265 4.055 4.320 0.000 0.000 0.217 108 A C 2.198 179.739 177.584 -0.072 0.000 1.181 108 A CA 1.714 53.736 52.037 -0.027 0.000 0.623 108 A CB -0.565 18.391 19.000 -0.074 0.000 0.818 108 A HN 0.401 nan 8.150 nan 0.000 0.443 109 Q N -0.354 119.438 119.800 -0.013 0.000 2.046 109 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 109 Q C 2.270 178.270 176.000 -0.001 0.000 0.975 109 Q CA 1.731 57.534 55.803 -0.001 0.000 0.836 109 Q CB -0.247 28.520 28.738 0.049 0.000 0.896 109 Q HN 0.659 nan 8.270 nan 0.000 0.428 110 R N 0.022 120.529 120.500 0.012 0.000 2.083 110 R HA -0.094 4.246 4.340 0.000 0.000 0.237 110 R C 2.270 178.577 176.300 0.012 0.000 1.137 110 R CA 1.273 57.381 56.100 0.014 0.000 0.951 110 R CB -0.576 29.736 30.300 0.021 0.000 0.851 110 R HN 0.267 nan 8.270 nan 0.000 0.434 111 A N 0.576 123.403 122.820 0.011 0.000 1.902 111 A HA -0.166 4.154 4.320 0.000 0.000 0.217 111 A C 2.210 179.800 177.584 0.010 0.000 1.181 111 A CA 2.016 54.063 52.037 0.018 0.000 0.623 111 A CB -0.880 18.130 19.000 0.016 0.000 0.818 111 A HN 0.299 nan 8.150 nan 0.000 0.443 112 T N -0.230 114.310 114.554 -0.024 0.000 2.652 112 T HA -0.164 4.186 4.350 0.000 0.000 0.267 112 T C 2.056 176.755 174.700 -0.002 0.000 1.039 112 T CA 1.435 63.518 62.100 -0.029 0.000 1.153 112 T CB -0.293 68.531 68.868 -0.074 0.000 0.863 112 T HN 0.467 nan 8.240 nan 0.000 0.428 113 R N 0.978 121.478 120.500 -0.001 0.000 2.113 113 R HA -0.135 4.206 4.340 0.000 0.000 0.244 113 R C 2.784 179.089 176.300 0.009 0.000 1.142 113 R CA 1.644 57.748 56.100 0.005 0.000 0.953 113 R CB -0.724 29.580 30.300 0.006 0.000 0.860 113 R HN 0.425 nan 8.270 nan 0.000 0.438 114 A N 1.063 123.892 122.820 0.015 0.000 1.873 114 A HA -0.105 4.215 4.320 0.000 0.000 0.215 114 A C 2.294 179.897 177.584 0.032 0.000 1.186 114 A CA 1.067 53.113 52.037 0.015 0.000 0.616 114 A CB -0.497 18.519 19.000 0.026 0.000 0.823 114 A HN 0.175 nan 8.150 nan 0.000 0.442 115 L N -0.936 120.335 121.223 0.080 0.000 2.056 115 L HA -0.156 4.185 4.340 0.000 0.000 0.207 115 L C 2.790 179.739 176.870 0.132 0.000 1.078 115 L CA 0.939 55.878 54.840 0.164 0.000 0.749 115 L CB -0.407 41.754 42.059 0.169 0.000 0.901 115 L HN 0.238 nan 8.230 nan 0.000 0.433 116 R N 0.023 120.563 120.500 0.066 0.000 2.120 116 R HA -0.185 4.155 4.340 0.000 0.000 0.234 116 R C 2.026 178.337 176.300 0.018 0.000 1.123 116 R CA 1.344 57.471 56.100 0.046 0.000 0.975 116 R CB -0.511 29.802 30.300 0.023 0.000 0.866 116 R HN 0.535 nan 8.270 nan 0.000 0.446 117 E N 0.466 120.660 120.200 -0.009 0.000 2.051 117 E HA -0.179 4.171 4.350 0.000 0.000 0.189 117 E C 2.019 178.552 176.600 -0.112 0.000 0.979 117 E CA 0.770 57.142 56.400 -0.046 0.000 0.803 117 E CB 0.062 29.734 29.700 -0.046 0.000 0.761 117 E HN -0.001 nan 8.360 nan 0.000 0.451 118 R N -0.491 119.892 120.500 -0.195 0.000 2.093 118 R HA 0.001 4.341 4.340 0.000 0.000 0.224 118 R C -0.073 175.833 176.300 -0.656 0.000 1.101 118 R CA 1.088 56.890 56.100 -0.497 0.000 0.979 118 R CB 0.047 29.916 30.300 -0.718 0.000 0.877 118 R HN 0.107 nan 8.270 nan 0.000 0.441 119 F N -0.118 119.834 119.950 0.004 0.000 2.622 119 F HA 0.412 4.939 4.527 0.000 0.000 0.338 119 F C -1.920 173.886 175.800 0.009 0.000 1.334 119 F CA -2.557 55.449 58.000 0.009 0.000 1.179 119 F CB 1.962 40.974 39.000 0.021 0.000 1.471 119 F HN -0.044 nan 8.300 nan 0.000 0.576 120 P HA -0.129 nan 4.420 nan 0.000 0.222 120 P C 1.247 178.595 177.300 0.079 0.000 1.147 120 P CA 1.259 64.403 63.100 0.074 0.000 0.790 120 P CB 0.394 32.115 31.700 0.036 0.000 0.780 121 E N -0.990 119.269 120.200 0.099 0.000 2.478 121 E HA 0.036 4.386 4.350 0.000 0.000 0.194 121 E C 0.579 177.220 176.600 0.067 0.000 1.045 121 E CA -0.057 56.386 56.400 0.073 0.000 0.868 121 E CB -0.266 29.475 29.700 0.069 0.000 0.885 121 E HN 0.226 nan 8.360 nan 0.000 0.505 122 L N 1.009 122.288 121.223 0.093 0.000 2.290 122 L HA 0.383 4.723 4.340 0.000 0.000 0.284 122 L C 0.406 177.292 176.870 0.028 0.000 1.078 122 L CA -0.256 54.616 54.840 0.053 0.000 0.815 122 L CB 1.299 43.392 42.059 0.058 0.000 1.162 122 L HN -0.077 nan 8.230 nan 0.000 0.435 123 G N 6.184 114.980 108.800 -0.007 0.000 2.406 123 G HA2 0.454 4.414 3.960 0.000 0.000 0.251 123 G HA3 0.454 4.414 3.960 0.000 0.000 0.251 123 G C -0.524 174.345 174.900 -0.051 0.000 1.271 123 G CA -0.504 44.578 45.100 -0.030 0.000 0.859 123 G HN 0.527 nan 8.290 nan 0.000 0.540 124 I N 2.920 123.457 120.570 -0.056 0.000 2.382 124 I HA 0.313 4.483 4.170 0.000 0.000 0.286 124 I C -0.161 175.888 176.117 -0.114 0.000 1.002 124 I CA -0.865 60.387 61.300 -0.080 0.000 1.135 124 I CB 1.440 39.406 38.000 -0.057 0.000 1.288 124 I HN 0.306 nan 8.210 nan 0.000 0.448 125 I N 6.104 126.582 120.570 -0.154 0.000 2.330 125 I HA 0.210 4.380 4.170 0.000 0.000 0.286 125 I C 0.738 176.728 176.117 -0.212 0.000 1.025 125 I CA -0.358 60.840 61.300 -0.170 0.000 1.197 125 I CB 1.461 39.346 38.000 -0.192 0.000 1.358 125 I HN 0.576 nan 8.210 nan 0.000 0.467 126 T N 0.456 114.901 114.554 -0.182 0.000 2.918 126 T HA 0.301 4.651 4.350 0.000 0.000 0.283 126 T C -0.388 174.248 174.700 -0.106 0.000 1.001 126 T CA -0.814 61.138 62.100 -0.245 0.000 1.041 126 T CB 1.877 70.473 68.868 -0.453 0.000 1.028 126 T HN 0.406 nan 8.240 nan 0.000 0.511 127 D N 0.869 121.199 120.400 -0.116 0.000 2.280 127 D HA 0.367 5.007 4.640 0.000 0.000 0.243 127 D C -0.863 175.561 176.300 0.208 0.000 1.129 127 D CA -0.438 53.570 54.000 0.013 0.000 0.848 127 D CB 0.846 41.619 40.800 -0.046 0.000 1.107 127 D HN 0.392 nan 8.370 nan 0.000 0.471 128 V N 4.943 124.943 119.914 0.143 0.000 2.333 128 V HA 0.461 4.581 4.120 0.000 0.000 0.274 128 V C -0.207 175.920 176.094 0.055 0.000 1.028 128 V CA -0.420 61.940 62.300 0.099 0.000 0.851 128 V CB 0.651 32.490 31.823 0.027 0.000 1.000 128 V HN 0.809 nan 8.190 nan 0.000 0.456 129 C N 4.978 124.342 119.300 0.107 0.000 3.249 129 C HA 0.348 4.808 4.460 0.000 0.000 0.358 129 C C 0.581 175.688 174.990 0.194 0.000 1.187 129 C CA -0.559 58.507 59.018 0.080 0.000 1.170 129 C CB 1.023 28.785 27.740 0.038 0.000 1.478 129 C HN 0.830 nan 8.230 nan 0.000 0.508 130 L N 3.234 124.539 121.223 0.138 0.000 2.592 130 L HA 0.097 4.437 4.340 0.000 0.000 0.227 130 L C 2.346 179.301 176.870 0.140 0.000 1.127 130 L CA 0.820 55.795 54.840 0.224 0.000 0.884 130 L CB -0.455 41.669 42.059 0.108 0.000 1.065 130 L HN 0.956 nan 8.230 nan 0.000 0.457 131 C N -0.643 118.687 119.300 0.050 0.000 2.422 131 C HA 0.008 4.468 4.460 0.000 0.000 0.279 131 C C -0.144 174.767 174.990 -0.132 0.000 1.305 131 C CA 0.236 59.243 59.018 -0.019 0.000 1.757 131 C CB -1.819 25.934 27.740 0.023 0.000 1.962 131 C HN 0.290 nan 8.230 nan 0.000 0.499 132 P HA 0.136 nan 4.420 nan 0.000 0.249 132 P C 0.653 177.458 177.300 -0.826 0.000 1.229 132 P CA 0.938 63.658 63.100 -0.633 0.000 0.788 132 P CB -0.243 30.890 31.700 -0.946 0.000 1.072 133 F N -1.882 118.038 119.950 -0.051 0.000 2.789 133 F HA 0.154 4.681 4.527 0.000 0.000 0.320 133 F C 1.125 176.848 175.800 -0.128 0.000 1.079 133 F CA -0.137 57.815 58.000 -0.079 0.000 1.205 133 F CB -0.824 38.130 39.000 -0.076 0.000 1.046 133 F HN -0.275 nan 8.300 nan 0.000 0.586 134 T N -1.748 112.753 114.554 -0.088 0.000 2.889 134 T HA 0.236 4.586 4.350 0.000 0.000 0.291 134 T C 1.406 175.918 174.700 -0.312 0.000 0.995 134 T CA 0.133 62.044 62.100 -0.315 0.000 1.092 134 T CB 1.564 69.999 68.868 -0.721 0.000 0.954 134 T HN 0.257 nan 8.240 nan 0.000 0.506 135 T N -0.212 114.213 114.554 -0.214 0.000 2.803 135 T HA -0.251 4.099 4.350 0.000 0.000 0.269 135 T C 1.511 176.182 174.700 -0.048 0.000 1.052 135 T CA 1.764 63.822 62.100 -0.071 0.000 1.136 135 T CB -0.923 67.965 68.868 0.033 0.000 0.864 135 T HN 0.987 nan 8.240 nan 0.000 0.467 136 H N -0.253 118.826 119.070 0.016 0.000 2.553 136 H HA 0.551 5.107 4.556 0.000 0.000 0.265 136 H C 1.837 177.177 175.328 0.019 0.000 0.964 136 H CA -0.025 56.033 56.048 0.017 0.000 1.156 136 H CB -0.444 29.331 29.762 0.021 0.000 1.411 136 H HN 0.461 nan 8.280 nan 0.000 0.558 137 G N -0.043 108.668 108.800 -0.149 0.000 2.179 137 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 137 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 137 G C 0.285 175.223 174.900 0.063 0.000 0.977 137 G CA 0.268 45.345 45.100 -0.038 0.000 0.641 137 G HN 0.461 nan 8.290 nan 0.000 0.533 138 Q N 0.001 119.933 119.800 0.220 0.000 2.382 138 Q HA 0.306 4.646 4.340 0.000 0.000 0.229 138 Q C 0.672 176.741 176.000 0.116 0.000 1.006 138 Q CA -0.172 55.787 55.803 0.260 0.000 0.916 138 Q CB 0.542 29.489 28.738 0.349 0.000 1.235 138 Q HN 0.207 nan 8.270 nan 0.000 0.512 139 D N -0.134 120.308 120.400 0.071 0.000 2.363 139 D HA 0.116 4.756 4.640 0.000 0.000 0.220 139 D C 0.583 176.820 176.300 -0.105 0.000 0.994 139 D CA 0.549 54.529 54.000 -0.034 0.000 0.890 139 D CB 0.336 41.105 40.800 -0.051 0.000 0.906 139 D HN 0.547 nan 8.370 nan 0.000 0.530 140 G N -0.716 108.019 108.800 -0.108 0.000 2.827 140 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 140 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 140 G C -1.101 173.813 174.900 0.023 0.000 1.362 140 G CA -0.657 44.385 45.100 -0.098 0.000 0.809 140 G HN -0.116 nan 8.290 nan 0.000 0.522 141 I N 1.156 121.724 120.570 -0.003 0.000 2.441 141 I HA 0.310 4.480 4.170 0.000 0.000 0.287 141 I C 0.221 176.327 176.117 -0.018 0.000 1.049 141 I CA -0.200 61.129 61.300 0.047 0.000 1.381 141 I CB 0.757 38.773 38.000 0.026 0.000 1.409 141 I HN 0.201 nan 8.210 nan 0.000 0.523 142 L N 5.375 126.579 121.223 -0.031 0.000 2.325 142 L HA 0.306 4.646 4.340 0.000 0.000 0.279 142 L C 0.265 177.114 176.870 -0.036 0.000 1.054 142 L CA -0.920 53.859 54.840 -0.103 0.000 0.804 142 L CB 1.264 43.160 42.059 -0.271 0.000 1.200 142 L HN 0.590 nan 8.230 nan 0.000 0.436 143 D N -0.186 120.218 120.400 0.008 0.000 2.451 143 D HA 0.041 4.682 4.640 0.000 0.000 0.259 143 D C 0.377 176.690 176.300 0.022 0.000 1.201 143 D CA -0.542 53.481 54.000 0.039 0.000 1.028 143 D CB 0.613 41.468 40.800 0.093 0.000 1.095 143 D HN 0.354 nan 8.370 nan 0.000 0.539 144 D N -0.832 119.582 120.400 0.024 0.000 2.221 144 D HA -0.119 4.521 4.640 0.000 0.000 0.204 144 D C 0.633 176.943 176.300 0.017 0.000 0.982 144 D CA 0.983 54.992 54.000 0.014 0.000 0.857 144 D CB -0.071 40.737 40.800 0.014 0.000 0.934 144 D HN 0.407 nan 8.370 nan 0.000 0.475 145 D N -0.818 119.603 120.400 0.035 0.000 2.340 145 D HA 0.124 4.764 4.640 0.000 0.000 0.220 145 D C 1.485 177.817 176.300 0.054 0.000 1.039 145 D CA 0.623 54.647 54.000 0.039 0.000 0.866 145 D CB 0.543 41.368 40.800 0.042 0.000 0.913 145 D HN 0.256 nan 8.370 nan 0.000 0.523 146 G N 0.866 109.692 108.800 0.043 0.000 2.132 146 G HA2 -0.300 3.660 3.960 0.000 0.000 0.234 146 G HA3 -0.300 3.660 3.960 0.000 0.000 0.234 146 G C -0.084 174.860 174.900 0.074 0.000 0.989 146 G CA -0.077 45.032 45.100 0.014 0.000 0.676 146 G HN 0.396 nan 8.290 nan 0.000 0.522 147 Y N 0.945 121.234 120.300 -0.017 0.000 2.308 147 Y HA 0.535 5.085 4.550 0.000 0.000 0.329 147 Y C 0.633 176.527 175.900 -0.010 0.000 1.111 147 Y CA -0.893 57.212 58.100 0.008 0.000 1.179 147 Y CB 1.480 39.948 38.460 0.012 0.000 1.201 147 Y HN 0.178 nan 8.280 nan 0.000 0.483 148 V N 8.517 128.062 119.914 -0.614 0.000 2.390 148 V HA -0.013 4.107 4.120 0.000 0.000 0.260 148 V C 0.330 176.014 176.094 -0.683 0.000 1.043 148 V CA -0.108 61.849 62.300 -0.572 0.000 1.047 148 V CB -0.807 30.659 31.823 -0.594 0.000 1.066 148 V HN 0.629 nan 8.190 nan 0.000 0.481 149 L N 4.348 125.404 121.223 -0.279 0.000 2.453 149 L HA 0.088 4.428 4.340 0.000 0.000 0.272 149 L C 1.530 178.322 176.870 -0.131 0.000 1.182 149 L CA 0.247 55.032 54.840 -0.092 0.000 0.858 149 L CB 0.182 42.245 42.059 0.007 0.000 1.120 149 L HN 0.609 nan 8.230 nan 0.000 0.474 150 N N 1.055 119.724 118.700 -0.052 0.000 2.124 150 N HA -0.146 4.594 4.740 0.000 0.000 0.188 150 N C 1.122 176.607 175.510 -0.041 0.000 1.045 150 N CA 1.399 54.414 53.050 -0.057 0.000 0.846 150 N CB 0.243 38.734 38.487 0.007 0.000 1.020 150 N HN 0.630 nan 8.380 nan 0.000 0.432 151 D N -0.540 119.854 120.400 -0.011 0.000 2.194 151 D HA -0.031 4.609 4.640 0.000 0.000 0.204 151 D C 2.011 178.299 176.300 -0.019 0.000 0.964 151 D CA 0.416 54.408 54.000 -0.012 0.000 0.846 151 D CB -0.311 40.488 40.800 -0.001 0.000 0.962 151 D HN 0.073 nan 8.370 nan 0.000 0.490 152 V N 0.892 120.797 119.914 -0.014 0.000 2.392 152 V HA -0.226 3.894 4.120 0.000 0.000 0.249 152 V C 2.382 178.462 176.094 -0.023 0.000 1.059 152 V CA 1.701 63.993 62.300 -0.014 0.000 1.051 152 V CB -0.472 31.349 31.823 -0.003 0.000 0.658 152 V HN 0.151 nan 8.190 nan 0.000 0.455 153 S N -0.263 115.412 115.700 -0.042 0.000 2.368 153 S HA -0.056 4.414 4.470 0.000 0.000 0.224 153 S C 1.888 176.460 174.600 -0.046 0.000 1.029 153 S CA 1.370 59.540 58.200 -0.051 0.000 0.988 153 S CB -0.307 62.833 63.200 -0.100 0.000 0.838 153 S HN 0.507 nan 8.310 nan 0.000 0.462 154 I N 2.026 122.567 120.570 -0.049 0.000 2.264 154 I HA -0.229 3.941 4.170 0.000 0.000 0.248 154 I C 1.906 177.996 176.117 -0.046 0.000 1.111 154 I CA 1.127 62.399 61.300 -0.045 0.000 1.382 154 I CB -0.433 37.544 38.000 -0.039 0.000 1.060 154 I HN 0.197 nan 8.210 nan 0.000 0.418 155 D N 0.391 120.765 120.400 -0.043 0.000 2.144 155 D HA -0.129 4.511 4.640 0.000 0.000 0.199 155 D C 2.341 178.598 176.300 -0.072 0.000 0.984 155 D CA 1.182 55.147 54.000 -0.058 0.000 0.834 155 D CB -0.205 40.564 40.800 -0.051 0.000 0.955 155 D HN 0.197 nan 8.370 nan 0.000 0.465 156 V N 1.210 121.103 119.914 -0.035 0.000 2.307 156 V HA -0.199 3.921 4.120 0.000 0.000 0.245 156 V C 2.702 178.788 176.094 -0.012 0.000 1.045 156 V CA 1.016 63.321 62.300 0.007 0.000 1.024 156 V CB -0.584 31.279 31.823 0.067 0.000 0.651 156 V HN 0.161 nan 8.190 nan 0.000 0.449 157 L N -0.208 120.996 121.223 -0.032 0.000 2.042 157 L HA -0.181 4.159 4.340 0.000 0.000 0.210 157 L C 2.503 179.322 176.870 -0.085 0.000 1.076 157 L CA 1.181 55.989 54.840 -0.053 0.000 0.749 157 L CB -0.838 41.193 42.059 -0.046 0.000 0.893 157 L HN 0.191 nan 8.230 nan 0.000 0.432 158 V N -0.213 119.651 119.914 -0.083 0.000 2.343 158 V HA -0.271 3.849 4.120 0.000 0.000 0.247 158 V C 2.646 178.663 176.094 -0.127 0.000 1.051 158 V CA 1.756 63.999 62.300 -0.094 0.000 1.036 158 V CB -0.566 31.210 31.823 -0.079 0.000 0.654 158 V HN 0.400 nan 8.190 nan 0.000 0.451 159 R N -0.495 119.908 120.500 -0.161 0.000 2.096 159 R HA -0.205 4.135 4.340 0.000 0.000 0.235 159 R C 2.410 178.622 176.300 -0.146 0.000 1.127 159 R CA 1.638 57.605 56.100 -0.223 0.000 0.968 159 R CB -0.323 29.670 30.300 -0.512 0.000 0.861 159 R HN 0.622 nan 8.270 nan 0.000 0.440 160 Q N 0.542 120.270 119.800 -0.120 0.000 2.002 160 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 160 Q C 2.075 177.760 176.000 -0.524 0.000 0.988 160 Q CA 1.965 57.607 55.803 -0.268 0.000 0.843 160 Q CB -0.162 28.422 28.738 -0.256 0.000 0.908 160 Q HN 0.371 nan 8.270 nan 0.000 0.420 161 A N 0.791 123.385 122.820 -0.376 0.000 1.908 161 A HA -0.186 4.134 4.320 0.000 0.000 0.218 161 A C 2.102 179.552 177.584 -0.223 0.000 1.181 161 A CA 1.487 53.339 52.037 -0.309 0.000 0.627 161 A CB -0.833 18.077 19.000 -0.149 0.000 0.818 161 A HN 0.488 nan 8.150 nan 0.000 0.445 162 L N 0.394 121.514 121.223 -0.171 0.000 2.083 162 L HA -0.199 4.141 4.340 0.000 0.000 0.209 162 L C 3.031 179.831 176.870 -0.117 0.000 1.083 162 L CA 1.609 56.370 54.840 -0.131 0.000 0.752 162 L CB -0.496 41.525 42.059 -0.064 0.000 0.899 162 L HN 0.644 nan 8.230 nan 0.000 0.433 163 S N -1.536 114.106 115.700 -0.097 0.000 2.402 163 S HA -0.211 4.259 4.470 0.000 0.000 0.229 163 S C 1.744 176.388 174.600 0.074 0.000 1.021 163 S CA 0.986 59.182 58.200 -0.007 0.000 0.974 163 S CB -0.709 62.507 63.200 0.027 0.000 0.800 163 S HN 0.545 nan 8.310 nan 0.000 0.484 164 H N 1.349 120.372 119.070 -0.078 0.000 2.357 164 H HA 0.153 4.709 4.556 0.000 0.000 0.301 164 H C 2.708 177.958 175.328 -0.129 0.000 1.082 164 H CA 0.685 56.681 56.048 -0.085 0.000 1.342 164 H CB -0.264 29.452 29.762 -0.077 0.000 1.389 164 H HN 0.591 nan 8.280 nan 0.000 0.511 165 A N 1.486 124.248 122.820 -0.097 0.000 1.892 165 A HA -0.248 4.072 4.320 0.000 0.000 0.218 165 A C 2.096 179.535 177.584 -0.242 0.000 1.188 165 A CA 1.947 53.785 52.037 -0.330 0.000 0.631 165 A CB -0.446 18.066 19.000 -0.813 0.000 0.822 165 A HN 0.467 nan 8.150 nan 0.000 0.447 166 E N -0.558 119.553 120.200 -0.148 0.000 2.110 166 E HA -0.082 4.268 4.350 0.000 0.000 0.193 166 E C 2.121 178.736 176.600 0.024 0.000 0.988 166 E CA 0.869 57.281 56.400 0.019 0.000 0.804 166 E CB -0.247 29.483 29.700 0.049 0.000 0.745 166 E HN 0.634 nan 8.360 nan 0.000 0.458 167 A N -0.069 122.759 122.820 0.013 0.000 2.168 167 A HA 0.123 4.443 4.320 0.000 0.000 0.215 167 A C 1.778 179.364 177.584 0.002 0.000 1.152 167 A CA 1.159 53.204 52.037 0.013 0.000 0.716 167 A CB -0.169 18.839 19.000 0.013 0.000 0.794 167 A HN 0.377 nan 8.150 nan 0.000 0.465 168 G N -2.584 106.213 108.800 -0.005 0.000 2.192 168 G HA2 0.188 4.148 3.960 0.000 0.000 0.193 168 G HA3 0.188 4.148 3.960 0.000 0.000 0.193 168 G C 0.359 175.249 174.900 -0.016 0.000 0.999 168 G CA 0.041 45.140 45.100 -0.001 0.000 0.659 168 G HN 1.512 nan 8.290 nan 0.000 0.503 169 A N 0.076 122.876 122.820 -0.034 0.000 2.548 169 A HA 0.524 4.844 4.320 0.000 0.000 0.247 169 A C 1.318 178.878 177.584 -0.040 0.000 1.067 169 A CA 1.380 53.388 52.037 -0.048 0.000 0.757 169 A CB 0.247 19.212 19.000 -0.060 0.000 0.996 169 A HN 0.526 nan 8.150 nan 0.000 0.504 170 Q N 1.034 120.811 119.800 -0.038 0.000 2.311 170 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 170 Q C -0.172 175.800 176.000 -0.047 0.000 0.954 170 Q CA 0.950 56.733 55.803 -0.033 0.000 0.885 170 Q CB 0.098 28.820 28.738 -0.027 0.000 0.963 170 Q HN 0.519 nan 8.270 nan 0.000 0.471 171 V N 0.582 120.458 119.914 -0.063 0.000 2.686 171 V HA 0.458 4.578 4.120 0.000 0.000 0.306 171 V C -0.773 175.287 176.094 -0.056 0.000 1.065 171 V CA -1.231 61.024 62.300 -0.076 0.000 0.894 171 V CB 1.982 33.731 31.823 -0.123 0.000 1.004 171 V HN 0.008 nan 8.190 nan 0.000 0.424 172 V N 1.267 121.164 119.914 -0.029 0.000 2.483 172 V HA 1.012 5.132 4.120 0.000 0.000 0.295 172 V C 0.110 176.217 176.094 0.020 0.000 1.035 172 V CA -0.539 61.775 62.300 0.023 0.000 0.896 172 V CB 1.567 33.420 31.823 0.050 0.000 0.986 172 V HN 1.295 nan 8.190 nan 0.000 0.447 173 A N 5.463 128.325 122.820 0.070 0.000 2.545 173 A HA 0.826 5.146 4.320 0.000 0.000 0.300 173 A C -2.902 174.810 177.584 0.214 0.000 1.252 173 A CA -1.699 50.429 52.037 0.152 0.000 0.753 173 A CB 1.019 20.138 19.000 0.199 0.000 1.144 173 A HN 0.742 nan 8.150 nan 0.000 0.457 174 P HA 0.115 nan 4.420 nan 0.000 0.269 174 P C 0.716 178.033 177.300 0.028 0.000 1.252 174 P CA 0.298 63.440 63.100 0.070 0.000 0.780 174 P CB 1.023 32.748 31.700 0.043 0.000 0.829 175 S N 1.001 116.538 115.700 -0.272 0.000 2.568 175 S HA 0.014 4.484 4.470 0.000 0.000 0.232 175 S C 1.019 175.414 174.600 -0.341 0.000 0.975 175 S CA -0.304 57.445 58.200 -0.753 0.000 0.949 175 S CB -0.402 62.016 63.200 -1.303 0.000 0.829 175 S HN 0.413 nan 8.310 nan 0.000 0.479 176 D N 1.053 121.360 120.400 -0.155 0.000 2.289 176 D HA -0.064 4.576 4.640 0.000 0.000 0.207 176 D C 0.835 177.119 176.300 -0.026 0.000 0.966 176 D CA 0.271 54.217 54.000 -0.090 0.000 0.868 176 D CB -0.358 40.389 40.800 -0.088 0.000 0.943 176 D HN 0.247 nan 8.370 nan 0.000 0.514 177 M N -0.169 119.432 119.600 0.002 0.000 2.653 177 M HA -0.150 4.331 4.480 0.000 0.000 0.203 177 M C -0.474 175.845 176.300 0.031 0.000 0.502 177 M CA 0.636 55.972 55.300 0.059 0.000 0.601 177 M CB -1.560 31.129 32.600 0.148 0.000 2.228 177 M HN 0.211 nan 8.290 nan 0.000 0.711 178 M N 0.290 119.867 119.600 -0.039 0.000 2.242 178 M HA 0.215 4.695 4.480 0.000 0.000 0.344 178 M C 0.676 176.969 176.300 -0.011 0.000 1.140 178 M CA 0.103 55.370 55.300 -0.054 0.000 1.160 178 M CB 0.307 32.856 32.600 -0.086 0.000 1.491 178 M HN 0.053 nan 8.290 nan 0.000 0.459 179 D N 1.442 121.844 120.400 0.003 0.000 2.424 179 D HA 0.283 4.923 4.640 0.000 0.000 0.244 179 D C 1.254 177.556 176.300 0.002 0.000 1.134 179 D CA 0.950 54.957 54.000 0.012 0.000 0.881 179 D CB 0.610 41.425 40.800 0.024 0.000 1.191 179 D HN 0.912 nan 8.370 nan 0.000 0.445 180 G N 2.489 111.291 108.800 0.004 0.000 2.162 180 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 180 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 180 G C 1.317 176.213 174.900 -0.007 0.000 0.976 180 G CA 0.697 45.797 45.100 -0.000 0.000 0.655 180 G HN 0.575 nan 8.290 nan 0.000 0.533 181 R N 0.505 120.999 120.500 -0.010 0.000 2.115 181 R HA 0.095 4.435 4.340 0.000 0.000 0.226 181 R C 2.203 178.495 176.300 -0.013 0.000 1.100 181 R CA 1.600 57.690 56.100 -0.017 0.000 0.980 181 R CB -0.568 29.718 30.300 -0.024 0.000 0.875 181 R HN 0.417 nan 8.270 nan 0.000 0.445 182 I N 1.898 122.463 120.570 -0.007 0.000 2.163 182 I HA -0.129 4.041 4.170 0.000 0.000 0.243 182 I C 2.571 178.682 176.117 -0.010 0.000 1.085 182 I CA 1.708 63.003 61.300 -0.007 0.000 1.347 182 I CB -1.817 36.179 38.000 -0.008 0.000 1.044 182 I HN 0.355 nan 8.210 nan 0.000 0.408 183 G N 0.520 109.315 108.800 -0.009 0.000 2.418 183 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 183 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 183 G C 1.869 176.763 174.900 -0.010 0.000 1.158 183 G CA 1.048 46.143 45.100 -0.008 0.000 0.771 183 G HN 0.501 nan 8.290 nan 0.000 0.545 184 A N 0.693 123.505 122.820 -0.013 0.000 1.902 184 A HA 0.035 4.355 4.320 0.000 0.000 0.217 184 A C 2.406 179.977 177.584 -0.021 0.000 1.181 184 A CA 1.334 53.360 52.037 -0.018 0.000 0.623 184 A CB -0.348 18.638 19.000 -0.023 0.000 0.818 184 A HN 0.384 nan 8.150 nan 0.000 0.443 185 I N -1.098 119.459 120.570 -0.022 0.000 2.202 185 I HA -0.228 3.942 4.170 0.000 0.000 0.242 185 I C 2.662 178.770 176.117 -0.014 0.000 1.091 185 I CA 1.642 62.927 61.300 -0.025 0.000 1.368 185 I CB -0.229 37.754 38.000 -0.028 0.000 1.058 185 I HN 0.298 nan 8.210 nan 0.000 0.410 186 R N 1.554 122.049 120.500 -0.009 0.000 2.073 186 R HA -0.191 4.149 4.340 0.000 0.000 0.234 186 R C 1.975 178.277 176.300 0.002 0.000 1.134 186 R CA 1.793 57.891 56.100 -0.002 0.000 0.952 186 R CB -0.512 29.786 30.300 -0.004 0.000 0.850 186 R HN 0.349 nan 8.270 nan 0.000 0.433 187 E N -0.517 119.681 120.200 -0.003 0.000 2.085 187 E HA -0.158 4.192 4.350 0.000 0.000 0.194 187 E C 1.880 178.479 176.600 -0.001 0.000 0.994 187 E CA 1.489 57.887 56.400 -0.003 0.000 0.801 187 E CB -0.204 29.491 29.700 -0.008 0.000 0.743 187 E HN 0.507 nan 8.360 nan 0.000 0.453 188 A N 0.690 123.508 122.820 -0.003 0.000 1.929 188 A HA -0.106 4.214 4.320 0.000 0.000 0.216 188 A C 2.139 179.744 177.584 0.035 0.000 1.176 188 A CA 0.825 52.863 52.037 0.002 0.000 0.628 188 A CB -0.478 18.513 19.000 -0.015 0.000 0.816 188 A HN 0.121 nan 8.150 nan 0.000 0.444 189 L N -0.595 120.655 121.223 0.045 0.000 2.046 189 L HA -0.169 4.171 4.340 0.000 0.000 0.208 189 L C 2.685 179.607 176.870 0.087 0.000 1.077 189 L CA 1.281 56.185 54.840 0.106 0.000 0.747 189 L CB -0.523 41.578 42.059 0.070 0.000 0.896 189 L HN 0.347 nan 8.230 nan 0.000 0.432 190 E N -0.415 119.808 120.200 0.038 0.000 2.051 190 E HA -0.213 4.137 4.350 0.000 0.000 0.192 190 E C 2.364 178.961 176.600 -0.005 0.000 0.991 190 E CA 1.469 57.878 56.400 0.015 0.000 0.799 190 E CB -0.252 29.452 29.700 0.007 0.000 0.748 190 E HN 0.295 nan 8.360 nan 0.000 0.449 191 S N 0.362 116.060 115.700 -0.004 0.000 2.359 191 S HA -0.147 4.323 4.470 0.000 0.000 0.224 191 S C 1.932 176.510 174.600 -0.035 0.000 1.035 191 S CA 1.339 59.529 58.200 -0.017 0.000 1.018 191 S CB -0.083 63.109 63.200 -0.013 0.000 0.876 191 S HN 0.319 nan 8.310 nan 0.000 0.448 192 A N -0.431 122.371 122.820 -0.030 0.000 2.235 192 A HA 0.432 4.752 4.320 0.000 0.000 0.208 192 A C 1.690 179.128 177.584 -0.243 0.000 1.172 192 A CA 1.120 53.104 52.037 -0.089 0.000 0.786 192 A CB -1.070 17.935 19.000 0.009 0.000 0.804 192 A HN 1.349 nan 8.150 nan 0.000 0.479 193 G N -1.500 107.196 108.800 -0.172 0.000 2.176 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 193 G C 0.177 174.948 174.900 -0.215 0.000 0.979 193 G CA 0.298 45.281 45.100 -0.194 0.000 0.641 193 G HN 0.664 nan 8.290 nan 0.000 0.530 194 H N 1.260 120.324 119.070 -0.010 0.000 2.966 194 H HA 0.314 4.870 4.556 0.000 0.000 0.217 194 H C 1.709 177.033 175.328 -0.008 0.000 1.906 194 H CA 0.786 56.829 56.048 -0.008 0.000 1.351 194 H CB -0.054 29.703 29.762 -0.008 0.000 1.722 194 H HN 0.234 nan 8.280 nan 0.000 0.562 195 T N 0.367 114.959 114.554 0.063 0.000 2.915 195 T HA -0.087 4.263 4.350 0.000 0.000 0.269 195 T C 1.599 176.321 174.700 0.037 0.000 1.071 195 T CA 0.943 63.065 62.100 0.036 0.000 1.132 195 T CB 0.189 69.064 68.868 0.011 0.000 0.878 195 T HN 0.479 nan 8.240 nan 0.000 0.479 196 N N 0.816 119.543 118.700 0.045 0.000 2.203 196 N HA 0.142 4.882 4.740 0.000 0.000 0.207 196 N C -0.380 175.145 175.510 0.024 0.000 1.130 196 N CA 0.012 53.079 53.050 0.029 0.000 0.861 196 N CB 0.686 39.188 38.487 0.025 0.000 1.005 196 N HN 0.188 nan 8.380 nan 0.000 0.507 197 V N 2.362 122.297 119.914 0.034 0.000 2.479 197 V HA 0.084 4.204 4.120 0.000 0.000 0.281 197 V C 0.796 176.885 176.094 -0.008 0.000 1.031 197 V CA -0.183 62.120 62.300 0.006 0.000 1.038 197 V CB 0.149 31.967 31.823 -0.009 0.000 0.981 197 V HN 0.048 nan 8.190 nan 0.000 0.478 198 R N 3.327 123.811 120.500 -0.027 0.000 2.539 198 R HA 0.512 4.852 4.340 0.000 0.000 0.275 198 R C -0.715 175.556 176.300 -0.048 0.000 1.077 198 R CA -0.233 55.842 56.100 -0.041 0.000 1.097 198 R CB 0.993 31.255 30.300 -0.063 0.000 1.018 198 R HN 0.534 nan 8.270 nan 0.000 0.483 199 V N 3.713 123.598 119.914 -0.048 0.000 2.409 199 V HA 0.289 4.409 4.120 0.000 0.000 0.291 199 V C -0.269 175.781 176.094 -0.072 0.000 1.020 199 V CA -0.571 61.703 62.300 -0.044 0.000 0.848 199 V CB 1.531 33.339 31.823 -0.024 0.000 0.990 199 V HN 0.714 nan 8.190 nan 0.000 0.430 200 M N 5.312 124.857 119.600 -0.092 0.000 2.152 200 M HA 0.621 5.101 4.480 0.000 0.000 0.354 200 M C 0.234 176.496 176.300 -0.063 0.000 1.173 200 M CA -0.483 54.722 55.300 -0.157 0.000 1.110 200 M CB 0.547 32.969 32.600 -0.297 0.000 1.366 200 M HN 0.757 nan 8.290 nan 0.000 0.415 201 A N 4.175 126.974 122.820 -0.036 0.000 2.450 201 A HA 0.242 4.562 4.320 0.000 0.000 0.255 201 A C -1.228 176.393 177.584 0.062 0.000 1.096 201 A CA -0.053 52.008 52.037 0.041 0.000 0.778 201 A CB -0.066 18.941 19.000 0.012 0.000 1.031 201 A HN 0.782 nan 8.150 nan 0.000 0.494 202 Y N 2.952 123.248 120.300 -0.006 0.000 2.613 202 Y HA 0.172 4.722 4.550 0.000 0.000 0.354 202 Y C 1.505 177.400 175.900 -0.009 0.000 1.063 202 Y CA 0.406 58.512 58.100 0.011 0.000 1.384 202 Y CB 0.878 39.345 38.460 0.012 0.000 1.199 202 Y HN 0.749 nan 8.280 nan 0.000 0.517 203 S N 2.038 117.792 115.700 0.089 0.000 2.371 203 S HA 0.153 4.624 4.470 0.000 0.000 0.219 203 S C 0.949 175.552 174.600 0.005 0.000 1.040 203 S CA 0.531 58.750 58.200 0.032 0.000 0.958 203 S CB 0.162 63.355 63.200 -0.011 0.000 0.860 203 S HN 0.560 nan 8.310 nan 0.000 0.487 204 A N 1.872 124.696 122.820 0.006 0.000 2.654 204 A HA 0.543 4.864 4.320 0.000 0.000 0.345 204 A C -0.268 177.257 177.584 -0.098 0.000 1.368 204 A CA -0.417 51.567 52.037 -0.088 0.000 0.895 204 A CB 0.053 19.060 19.000 0.012 0.000 1.143 204 A HN 0.235 nan 8.150 nan 0.000 0.490 205 K N 2.402 122.714 120.400 -0.146 0.000 2.339 205 K HA 0.538 4.859 4.320 0.000 0.000 0.264 205 K C -1.546 174.959 176.600 -0.159 0.000 0.986 205 K CA -0.400 55.877 56.287 -0.017 0.000 0.866 205 K CB 0.695 33.239 32.500 0.074 0.000 1.103 205 K HN 0.550 nan 8.250 nan 0.000 0.441 206 Y N 1.266 121.528 120.300 -0.064 0.000 2.335 206 Y HA 0.333 4.883 4.550 0.000 0.000 0.323 206 Y C 0.597 176.496 175.900 -0.001 0.000 1.224 206 Y CA -0.654 57.377 58.100 -0.115 0.000 1.241 206 Y CB 1.639 39.860 38.460 -0.399 0.000 1.235 206 Y HN 0.652 nan 8.280 nan 0.000 0.492 207 A N 2.400 125.295 122.820 0.125 0.000 2.797 207 A HA 0.367 4.687 4.320 0.000 0.000 0.296 207 A C 0.114 177.719 177.584 0.035 0.000 1.580 207 A CA 0.057 52.134 52.037 0.067 0.000 1.277 207 A CB -0.743 18.258 19.000 0.002 0.000 1.101 207 A HN 0.480 nan 8.150 nan 0.000 0.562 208 S N 1.102 116.733 115.700 -0.114 0.000 2.532 208 S HA 0.594 5.064 4.470 0.000 0.000 0.301 208 S C 1.131 175.547 174.600 -0.307 0.000 1.083 208 S CA 0.038 58.089 58.200 -0.248 0.000 1.025 208 S CB 1.498 64.387 63.200 -0.518 0.000 1.056 208 S HN 1.115 nan 8.310 nan 0.000 0.494 209 A N 3.036 125.725 122.820 -0.218 0.000 2.119 209 A HA 0.104 4.424 4.320 0.000 0.000 0.217 209 A C 1.041 178.464 177.584 -0.269 0.000 1.153 209 A CA 0.919 52.815 52.037 -0.235 0.000 0.692 209 A CB -0.726 18.110 19.000 -0.273 0.000 0.799 209 A HN 0.892 nan 8.150 nan 0.000 0.458 210 Y N -1.733 118.443 120.300 -0.207 0.000 2.616 210 Y HA -0.119 4.431 4.550 0.000 0.000 0.296 210 Y C 1.237 177.140 175.900 0.005 0.000 1.154 210 Y CA 0.753 58.794 58.100 -0.098 0.000 1.325 210 Y CB -0.367 38.066 38.460 -0.044 0.000 1.007 210 Y HN 0.464 nan 8.280 nan 0.000 0.542 211 Y N -1.314 119.066 120.300 0.133 0.000 2.490 211 Y HA 0.176 4.726 4.550 0.000 0.000 0.281 211 Y C 2.210 178.163 175.900 0.087 0.000 1.174 211 Y CA -0.350 57.795 58.100 0.074 0.000 1.295 211 Y CB -1.045 37.412 38.460 -0.005 0.000 1.062 211 Y HN 0.080 nan 8.280 nan 0.000 0.522 212 G N 1.797 110.711 108.800 0.189 0.000 2.529 212 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 212 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 212 G C -0.447 174.511 174.900 0.097 0.000 1.177 212 G CA 0.889 46.057 45.100 0.114 0.000 0.773 212 G HN 0.295 nan 8.290 nan 0.000 0.573 213 P HA -0.065 nan 4.420 nan 0.000 0.220 213 P C 1.485 178.767 177.300 -0.030 0.000 1.148 213 P CA 0.472 63.584 63.100 0.020 0.000 0.803 213 P CB -0.116 31.606 31.700 0.036 0.000 0.782 214 F N 0.919 120.821 119.950 -0.080 0.000 2.216 214 F HA -0.136 4.391 4.527 0.000 0.000 0.300 214 F C 2.019 177.708 175.800 -0.185 0.000 1.085 214 F CA 1.381 59.299 58.000 -0.138 0.000 1.326 214 F CB -0.189 38.769 39.000 -0.071 0.000 1.027 214 F HN -0.253 nan 8.300 nan 0.000 0.497 215 R N -0.134 120.406 120.500 0.066 0.000 2.115 215 R HA -0.142 4.198 4.340 0.000 0.000 0.226 215 R C 1.942 178.140 176.300 -0.171 0.000 1.100 215 R CA 1.311 57.401 56.100 -0.017 0.000 0.980 215 R CB -0.672 29.671 30.300 0.072 0.000 0.875 215 R HN 0.272 nan 8.270 nan 0.000 0.445 216 D N 0.892 121.189 120.400 -0.172 0.000 2.097 216 D HA -0.125 4.515 4.640 0.000 0.000 0.195 216 D C 1.819 177.907 176.300 -0.354 0.000 0.989 216 D CA 1.698 55.575 54.000 -0.206 0.000 0.827 216 D CB -0.087 40.619 40.800 -0.156 0.000 0.966 216 D HN 0.179 nan 8.370 nan 0.000 0.456 217 A N 0.204 122.688 122.820 -0.560 0.000 1.883 217 A HA -0.138 4.182 4.320 0.000 0.000 0.217 217 A C 2.443 179.497 177.584 -0.883 0.000 1.186 217 A CA 2.587 54.060 52.037 -0.940 0.000 0.624 217 A CB -0.891 17.003 19.000 -1.844 0.000 0.822 217 A HN 0.371 nan 8.150 nan 0.000 0.444 218 V N -3.717 115.703 119.914 -0.823 0.000 3.608 218 V HA 0.495 4.615 4.120 0.000 0.000 0.269 218 V C 1.375 177.283 176.094 -0.310 0.000 1.245 218 V CA 0.811 62.803 62.300 -0.514 0.000 1.138 218 V CB -0.865 30.649 31.823 -0.514 0.000 0.841 218 V HN 1.653 nan 8.190 nan 0.000 0.451 219 G N 1.532 110.161 108.800 -0.284 0.000 2.176 219 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 219 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 219 G C 0.258 175.076 174.900 -0.137 0.000 1.024 219 G CA 0.764 45.756 45.100 -0.181 0.000 0.755 219 G HN 1.371 nan 8.290 nan 0.000 0.507 229 K N 0.832 121.142 120.400 -0.150 0.000 2.438 229 K HA 0.440 4.760 4.320 0.000 0.000 0.205 229 K C 1.072 177.359 176.600 -0.523 0.000 1.033 229 K CA 0.295 56.271 56.287 -0.519 0.000 1.089 229 K CB 1.196 33.365 32.500 -0.553 0.000 0.857 229 K HN 0.182 nan 8.250 nan 0.000 0.522 230 A N 1.464 124.162 122.820 -0.203 0.000 2.216 230 A HA -0.102 4.218 4.320 0.000 0.000 0.214 230 A C 2.028 179.584 177.584 -0.047 0.000 1.160 230 A CA 1.608 53.582 52.037 -0.104 0.000 0.725 230 A CB -0.682 18.302 19.000 -0.026 0.000 0.784 230 A HN 0.343 nan 8.150 nan 0.000 0.472 231 T N -4.043 110.511 114.554 0.001 0.000 3.129 231 T HA 0.130 4.480 4.350 0.000 0.000 0.251 231 T C 1.038 175.884 174.700 0.244 0.000 1.117 231 T CA 1.004 63.210 62.100 0.178 0.000 1.034 231 T CB -0.440 68.654 68.868 0.377 0.000 0.968 231 T HN 0.780 nan 8.240 nan 0.000 0.526 232 Y N -1.070 119.240 120.300 0.018 0.000 2.619 232 Y HA 0.502 5.052 4.550 0.000 0.000 0.273 232 Y C 0.707 176.595 175.900 -0.019 0.000 1.175 232 Y CA -1.150 56.944 58.100 -0.010 0.000 1.157 232 Y CB 0.068 38.497 38.460 -0.052 0.000 1.329 232 Y HN 0.072 nan 8.280 nan 0.000 0.503 233 Q N 1.922 121.560 119.800 -0.269 0.000 2.354 233 Q HA 0.377 4.717 4.340 0.000 0.000 0.244 233 Q C -0.517 175.414 176.000 -0.116 0.000 0.969 233 Q CA -0.344 55.365 55.803 -0.157 0.000 0.885 233 Q CB 1.330 29.956 28.738 -0.186 0.000 1.241 233 Q HN 0.285 nan 8.270 nan 0.000 0.461 234 M N 1.370 120.869 119.600 -0.169 0.000 2.242 234 M HA 0.034 4.514 4.480 0.000 0.000 0.344 234 M C 0.033 176.351 176.300 0.030 0.000 1.140 234 M CA -0.331 54.864 55.300 -0.175 0.000 1.160 234 M CB 0.426 32.679 32.600 -0.578 0.000 1.491 234 M HN 0.512 nan 8.290 nan 0.000 0.459 235 D N 3.733 124.193 120.400 0.101 0.000 2.434 235 D HA 0.060 4.700 4.640 0.000 0.000 0.252 235 D C -1.778 174.752 176.300 0.382 0.000 1.185 235 D CA -1.534 52.578 54.000 0.187 0.000 0.886 235 D CB 1.054 41.932 40.800 0.131 0.000 1.148 235 D HN 0.237 nan 8.370 nan 0.000 0.483 236 P HA -0.137 nan 4.420 nan 0.000 0.220 236 P C 0.788 178.228 177.300 0.233 0.000 1.144 236 P CA 1.222 64.531 63.100 0.348 0.000 0.800 236 P CB 0.165 32.013 31.700 0.246 0.000 0.772 237 A N -1.737 121.198 122.820 0.192 0.000 2.121 237 A HA -0.074 4.246 4.320 0.000 0.000 0.218 237 A C 0.860 178.544 177.584 0.166 0.000 1.154 237 A CA 0.933 53.052 52.037 0.135 0.000 0.679 237 A CB -0.727 18.334 19.000 0.102 0.000 0.795 237 A HN 0.194 nan 8.150 nan 0.000 0.458 238 N N -1.062 117.795 118.700 0.261 0.000 2.400 238 N HA 0.411 5.151 4.740 0.000 0.000 0.288 238 N C 0.360 176.057 175.510 0.311 0.000 1.024 238 N CA 0.141 53.338 53.050 0.244 0.000 0.894 238 N CB 1.769 40.381 38.487 0.208 0.000 1.173 238 N HN 0.104 nan 8.380 nan 0.000 0.487 239 S N 1.102 116.936 115.700 0.223 0.000 2.891 239 S HA 0.043 4.513 4.470 0.000 0.000 0.247 239 S C 0.756 175.466 174.600 0.184 0.000 1.063 239 S CA 0.191 58.520 58.200 0.216 0.000 0.857 239 S CB -0.016 63.271 63.200 0.146 0.000 0.800 239 S HN 0.413 nan 8.310 nan 0.000 0.540 240 D N 1.910 122.402 120.400 0.154 0.000 2.133 240 D HA -0.139 4.501 4.640 0.000 0.000 0.195 240 D C 1.788 178.217 176.300 0.216 0.000 0.997 240 D CA 1.160 55.250 54.000 0.150 0.000 0.840 240 D CB -0.441 40.454 40.800 0.158 0.000 0.947 240 D HN 0.623 nan 8.370 nan 0.000 0.452 241 E N 0.357 120.698 120.200 0.234 0.000 2.171 241 E HA -0.208 4.142 4.350 0.000 0.000 0.197 241 E C 1.922 178.639 176.600 0.195 0.000 0.997 241 E CA 1.061 57.607 56.400 0.245 0.000 0.810 241 E CB 0.011 29.802 29.700 0.150 0.000 0.738 241 E HN 0.206 nan 8.360 nan 0.000 0.467 242 A N 0.767 123.685 122.820 0.165 0.000 1.972 242 A HA -0.137 4.183 4.320 0.000 0.000 0.219 242 A C 2.142 179.811 177.584 0.142 0.000 1.169 242 A CA 0.951 53.069 52.037 0.134 0.000 0.635 242 A CB -0.490 18.633 19.000 0.204 0.000 0.810 242 A HN 0.283 nan 8.150 nan 0.000 0.446 243 L N -1.367 119.943 121.223 0.145 0.000 2.093 243 L HA -0.165 4.175 4.340 0.000 0.000 0.208 243 L C 2.573 179.504 176.870 0.102 0.000 1.085 243 L CA 1.143 56.092 54.840 0.182 0.000 0.755 243 L CB -0.813 41.269 42.059 0.039 0.000 0.904 243 L HN 0.467 nan 8.230 nan 0.000 0.435 244 H N -0.134 119.033 119.070 0.161 0.000 2.389 244 H HA -0.100 4.456 4.556 0.000 0.000 0.299 244 H C 2.183 177.542 175.328 0.051 0.000 1.081 244 H CA 1.035 57.149 56.048 0.110 0.000 1.345 244 H CB 0.142 29.952 29.762 0.079 0.000 1.393 244 H HN 0.352 nan 8.280 nan 0.000 0.520 245 E N 0.610 120.892 120.200 0.137 0.000 2.031 245 E HA -0.107 4.244 4.350 0.000 0.000 0.193 245 E C 2.567 179.148 176.600 -0.033 0.000 0.994 245 E CA 0.658 57.084 56.400 0.043 0.000 0.800 245 E CB -0.298 29.412 29.700 0.017 0.000 0.752 245 E HN 0.191 nan 8.360 nan 0.000 0.447 246 V N 1.671 121.530 119.914 -0.092 0.000 2.295 246 V HA -0.271 3.849 4.120 0.000 0.000 0.246 246 V C 2.492 178.302 176.094 -0.473 0.000 1.049 246 V CA 1.874 63.997 62.300 -0.296 0.000 1.024 246 V CB -0.910 30.677 31.823 -0.393 0.000 0.648 246 V HN 0.266 nan 8.190 nan 0.000 0.447 247 A N -0.024 122.551 122.820 -0.408 0.000 1.908 247 A HA -0.178 4.142 4.320 0.000 0.000 0.218 247 A C 2.424 179.945 177.584 -0.105 0.000 1.181 247 A CA 2.307 54.195 52.037 -0.248 0.000 0.627 247 A CB -0.827 18.251 19.000 0.130 0.000 0.818 247 A HN 0.595 nan 8.150 nan 0.000 0.445 248 A N -0.102 122.693 122.820 -0.042 0.000 1.902 248 A HA -0.174 4.146 4.320 0.000 0.000 0.217 248 A C 1.760 179.320 177.584 -0.040 0.000 1.181 248 A CA 1.886 53.916 52.037 -0.012 0.000 0.623 248 A CB -0.553 18.457 19.000 0.016 0.000 0.818 248 A HN 0.465 nan 8.150 nan 0.000 0.443 249 D N -0.032 120.324 120.400 -0.073 0.000 2.144 249 D HA -0.067 4.573 4.640 0.000 0.000 0.200 249 D C 1.942 178.195 176.300 -0.078 0.000 0.978 249 D CA 0.798 54.758 54.000 -0.066 0.000 0.833 249 D CB -0.292 40.470 40.800 -0.064 0.000 0.961 249 D HN 0.452 nan 8.370 nan 0.000 0.470 250 L N 0.666 121.812 121.223 -0.128 0.000 2.027 250 L HA -0.119 4.221 4.340 0.000 0.000 0.206 250 L C 2.503 179.345 176.870 -0.046 0.000 1.074 250 L CA 1.143 55.924 54.840 -0.099 0.000 0.745 250 L CB -0.408 41.555 42.059 -0.159 0.000 0.898 250 L HN -0.023 nan 8.230 nan 0.000 0.433 251 A N -0.250 122.549 122.820 -0.035 0.000 1.972 251 A HA -0.203 4.117 4.320 0.000 0.000 0.219 251 A C 2.069 179.650 177.584 -0.005 0.000 1.169 251 A CA 1.485 53.518 52.037 -0.006 0.000 0.635 251 A CB -0.398 18.607 19.000 0.009 0.000 0.810 251 A HN 0.467 nan 8.150 nan 0.000 0.446 252 E N -1.769 118.423 120.200 -0.013 0.000 2.427 252 E HA 0.198 4.548 4.350 0.000 0.000 0.196 252 E C 1.102 177.696 176.600 -0.011 0.000 1.028 252 E CA 0.357 56.751 56.400 -0.010 0.000 0.864 252 E CB -0.071 29.623 29.700 -0.011 0.000 0.813 252 E HN 0.757 nan 8.360 nan 0.000 0.514 253 G N 0.682 109.474 108.800 -0.014 0.000 2.175 253 G HA2 -0.203 3.757 3.960 0.000 0.000 0.182 253 G HA3 -0.203 3.757 3.960 0.000 0.000 0.182 253 G C 0.306 175.197 174.900 -0.015 0.000 1.003 253 G CA -0.230 44.864 45.100 -0.011 0.000 0.666 253 G HN 0.415 nan 8.290 nan 0.000 0.506 254 A N 0.351 123.156 122.820 -0.024 0.000 2.531 254 A HA 0.482 4.803 4.320 0.000 0.000 0.236 254 A C 1.189 178.759 177.584 -0.025 0.000 1.062 254 A CA 1.035 53.054 52.037 -0.029 0.000 0.760 254 A CB 0.273 19.249 19.000 -0.039 0.000 0.995 254 A HN 0.257 nan 8.150 nan 0.000 0.501 255 D N 1.126 121.508 120.400 -0.029 0.000 2.271 255 D HA 0.106 4.746 4.640 0.000 0.000 0.206 255 D C 0.157 176.454 176.300 -0.005 0.000 0.967 255 D CA 1.234 55.223 54.000 -0.018 0.000 0.867 255 D CB 0.155 40.938 40.800 -0.028 0.000 0.960 255 D HN 0.627 nan 8.370 nan 0.000 0.509 256 M N 0.492 120.071 119.600 -0.036 0.000 2.484 256 M HA 0.279 4.759 4.480 0.000 0.000 0.289 256 M C -1.025 175.266 176.300 -0.015 0.000 1.206 256 M CA -0.926 54.372 55.300 -0.003 0.000 0.892 256 M CB 3.681 36.138 32.600 -0.238 0.000 1.712 256 M HN -0.300 nan 8.290 nan 0.000 0.462 257 V N 0.235 120.193 119.914 0.074 0.000 2.769 257 V HA 0.889 5.009 4.120 0.000 0.000 0.312 257 V C -1.064 175.075 176.094 0.075 0.000 1.061 257 V CA -0.705 61.610 62.300 0.025 0.000 0.931 257 V CB 2.081 33.892 31.823 -0.020 0.000 1.010 257 V HN 1.041 nan 8.190 nan 0.000 0.433 258 M N 3.866 123.468 119.600 0.002 0.000 2.457 258 M HA 0.790 5.270 4.480 0.000 0.000 0.300 258 M C -1.745 174.569 176.300 0.024 0.000 1.141 258 M CA -0.445 54.844 55.300 -0.018 0.000 0.901 258 M CB 2.242 34.694 32.600 -0.246 0.000 1.687 258 M HN 0.646 nan 8.290 nan 0.000 0.449 259 V N 4.134 124.089 119.914 0.068 0.000 2.483 259 V HA 0.642 4.762 4.120 0.000 0.000 0.295 259 V C -0.634 175.549 176.094 0.148 0.000 1.035 259 V CA -0.592 61.788 62.300 0.133 0.000 0.896 259 V CB 1.670 33.601 31.823 0.180 0.000 0.986 259 V HN 0.832 nan 8.190 nan 0.000 0.447 260 K N 5.691 126.203 120.400 0.187 0.000 2.543 260 K HA 0.525 4.845 4.320 0.000 0.000 0.255 260 K C -2.940 173.768 176.600 0.180 0.000 0.934 260 K CA -1.627 54.791 56.287 0.218 0.000 0.810 260 K CB 3.034 35.692 32.500 0.263 0.000 1.315 260 K HN 0.320 nan 8.250 nan 0.000 0.433 261 P HA 0.068 nan 4.420 nan 0.000 0.286 261 P C -0.112 177.375 177.300 0.312 0.000 1.278 261 P CA -0.006 63.242 63.100 0.246 0.000 0.785 261 P CB 0.518 32.354 31.700 0.228 0.000 1.269 262 G N -1.552 107.449 108.800 0.335 0.000 2.534 262 G HA2 0.015 3.975 3.960 0.000 0.000 0.220 262 G HA3 0.015 3.975 3.960 0.000 0.000 0.220 262 G C 1.333 176.549 174.900 0.527 0.000 1.699 262 G CA 0.185 45.532 45.100 0.412 0.000 0.769 262 G HN 0.372 nan 8.290 nan 0.000 0.632 263 M N 1.214 121.095 119.600 0.469 0.000 2.159 263 M HA 0.006 4.486 4.480 0.000 0.000 0.263 263 M C -0.674 175.598 176.300 -0.046 0.000 1.063 263 M CA 1.388 56.770 55.300 0.137 0.000 1.110 263 M CB -0.431 32.169 32.600 0.001 0.000 1.374 263 M HN 0.111 nan 8.290 nan 0.000 0.411 264 P HA -0.103 nan 4.420 nan 0.000 0.231 264 P C -0.410 176.400 177.300 -0.816 0.000 1.158 264 P CA 1.271 64.085 63.100 -0.476 0.000 0.763 264 P CB -0.158 31.175 31.700 -0.611 0.000 0.805 265 Y N -2.420 117.843 120.300 -0.061 0.000 2.721 265 Y HA 0.276 4.826 4.550 0.000 0.000 0.251 265 Y C 1.575 177.497 175.900 0.038 0.000 1.136 265 Y CA -0.316 57.748 58.100 -0.061 0.000 1.142 265 Y CB -0.407 37.998 38.460 -0.093 0.000 1.212 265 Y HN -0.210 nan 8.280 nan 0.000 0.565 266 L N 0.598 121.872 121.223 0.085 0.000 2.131 266 L HA -0.237 4.103 4.340 0.000 0.000 0.210 266 L C 2.181 179.099 176.870 0.082 0.000 1.092 266 L CA 1.709 56.613 54.840 0.107 0.000 0.759 266 L CB -0.243 41.828 42.059 0.019 0.000 0.903 266 L HN 0.440 nan 8.230 nan 0.000 0.435 267 D N 0.658 121.082 120.400 0.041 0.000 2.133 267 D HA -0.251 4.389 4.640 0.000 0.000 0.195 267 D C 1.980 178.337 176.300 0.095 0.000 0.997 267 D CA 1.449 55.478 54.000 0.048 0.000 0.840 267 D CB -0.303 40.508 40.800 0.018 0.000 0.947 267 D HN 0.254 nan 8.370 nan 0.000 0.452 268 I N 1.070 121.728 120.570 0.148 0.000 2.252 268 I HA -0.171 3.999 4.170 0.000 0.000 0.245 268 I C 2.861 179.085 176.117 0.178 0.000 1.102 268 I CA 0.380 61.800 61.300 0.200 0.000 1.385 268 I CB -1.196 36.986 38.000 0.303 0.000 1.064 268 I HN -0.024 nan 8.210 nan 0.000 0.414 269 V N 1.367 121.386 119.914 0.176 0.000 2.282 269 V HA -0.323 3.798 4.120 0.000 0.000 0.249 269 V C 2.807 178.968 176.094 0.111 0.000 1.057 269 V CA 2.246 64.635 62.300 0.147 0.000 1.032 269 V CB -0.899 31.024 31.823 0.166 0.000 0.645 269 V HN 0.325 nan 8.190 nan 0.000 0.447 270 R N 0.321 120.876 120.500 0.093 0.000 2.073 270 R HA -0.115 4.225 4.340 0.000 0.000 0.234 270 R C 2.409 178.743 176.300 0.057 0.000 1.134 270 R CA 1.729 57.866 56.100 0.061 0.000 0.952 270 R CB -0.462 29.864 30.300 0.044 0.000 0.850 270 R HN 0.454 nan 8.270 nan 0.000 0.433 271 R N -0.666 119.876 120.500 0.070 0.000 2.075 271 R HA -0.039 4.301 4.340 0.000 0.000 0.232 271 R C 2.225 178.570 176.300 0.075 0.000 1.126 271 R CA 1.480 57.613 56.100 0.056 0.000 0.963 271 R CB -0.380 29.963 30.300 0.072 0.000 0.858 271 R HN 0.097 nan 8.270 nan 0.000 0.435 272 V N 1.467 121.467 119.914 0.144 0.000 2.295 272 V HA -0.254 3.866 4.120 0.000 0.000 0.246 272 V C 2.281 178.510 176.094 0.225 0.000 1.049 272 V CA 1.787 64.236 62.300 0.248 0.000 1.024 272 V CB -0.378 31.581 31.823 0.228 0.000 0.648 272 V HN 0.181 nan 8.190 nan 0.000 0.447 273 K N 0.512 120.989 120.400 0.128 0.000 2.057 273 K HA -0.165 4.155 4.320 0.000 0.000 0.206 273 K C 1.723 178.354 176.600 0.052 0.000 1.050 273 K CA 1.701 58.042 56.287 0.089 0.000 0.935 273 K CB -0.538 31.991 32.500 0.049 0.000 0.715 273 K HN 0.432 nan 8.250 nan 0.000 0.439 274 D N -0.031 120.381 120.400 0.019 0.000 2.144 274 D HA -0.131 4.509 4.640 0.000 0.000 0.200 274 D C 1.748 177.994 176.300 -0.090 0.000 0.978 274 D CA 1.069 55.054 54.000 -0.024 0.000 0.833 274 D CB -0.020 40.763 40.800 -0.029 0.000 0.961 274 D HN 0.330 nan 8.370 nan 0.000 0.470 275 E N -0.756 119.344 120.200 -0.168 0.000 2.076 275 E HA -0.035 4.315 4.350 0.000 0.000 0.190 275 E C 1.286 177.559 176.600 -0.544 0.000 0.979 275 E CA 0.864 56.992 56.400 -0.453 0.000 0.807 275 E CB -0.059 29.174 29.700 -0.778 0.000 0.761 275 E HN 0.217 nan 8.360 nan 0.000 0.454 276 F N -0.227 119.726 119.950 0.004 0.000 2.694 276 F HA 0.350 4.877 4.527 0.000 0.000 0.292 276 F C 0.408 176.213 175.800 0.009 0.000 1.121 276 F CA -0.197 57.807 58.000 0.007 0.000 1.352 276 F CB 0.494 39.501 39.000 0.012 0.000 1.107 276 F HN -0.241 nan 8.300 nan 0.000 0.597 277 R N 0.257 120.843 120.500 0.143 0.000 3.416 277 R HA -0.164 4.176 4.340 0.000 0.000 0.263 277 R C -0.259 176.100 176.300 0.098 0.000 1.053 277 R CA 0.690 56.842 56.100 0.087 0.000 0.705 277 R CB -2.440 27.891 30.300 0.051 0.000 1.124 277 R HN 0.290 nan 8.270 nan 0.000 0.444 278 A N 0.214 123.110 122.820 0.126 0.000 2.350 278 A HA 0.776 5.096 4.320 0.000 0.000 0.318 278 A C -2.365 175.267 177.584 0.081 0.000 1.132 278 A CA -1.780 50.317 52.037 0.100 0.000 0.811 278 A CB 1.114 20.174 19.000 0.100 0.000 1.313 278 A HN -0.102 nan 8.150 nan 0.000 0.454 279 P HA 0.199 nan 4.420 nan 0.000 0.264 279 P C -0.682 176.731 177.300 0.189 0.000 1.229 279 P CA 0.769 63.948 63.100 0.132 0.000 0.780 279 P CB 0.394 32.240 31.700 0.244 0.000 0.808 280 T N 4.583 119.112 114.554 -0.042 0.000 2.792 280 T HA 0.574 4.924 4.350 0.000 0.000 0.280 280 T C -0.455 174.063 174.700 -0.304 0.000 0.990 280 T CA -0.103 61.990 62.100 -0.011 0.000 0.960 280 T CB 0.322 69.180 68.868 -0.018 0.000 0.939 280 T HN 0.016 nan 8.240 nan 0.000 0.439 281 F N 1.461 121.367 119.950 -0.073 0.000 2.579 281 F HA 0.801 5.328 4.527 0.000 0.000 0.324 281 F C -0.018 175.702 175.800 -0.134 0.000 1.058 281 F CA -1.052 56.872 58.000 -0.127 0.000 0.944 281 F CB 1.772 40.669 39.000 -0.172 0.000 1.245 281 F HN 0.257 nan 8.300 nan 0.000 0.477 282 V N 1.971 121.847 119.914 -0.064 0.000 2.888 282 V HA 0.463 4.583 4.120 0.000 0.000 0.309 282 V C -2.070 173.889 176.094 -0.226 0.000 1.114 282 V CA -0.668 61.544 62.300 -0.146 0.000 0.940 282 V CB 2.048 33.726 31.823 -0.242 0.000 1.021 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.827 125.006 120.300 -0.202 0.000 2.342 283 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 283 Y C 0.275 176.121 175.900 -0.090 0.000 0.965 283 Y CA -0.458 57.557 58.100 -0.142 0.000 1.159 283 Y CB 1.552 39.996 38.460 -0.028 0.000 1.157 283 Y HN 0.716 nan 8.280 nan 0.000 0.486 284 Q N 6.815 126.726 119.800 0.186 0.000 2.472 284 Q HA 0.420 4.760 4.340 0.000 0.000 0.227 284 Q C -0.495 175.829 176.000 0.541 0.000 1.156 284 Q CA -0.546 55.451 55.803 0.323 0.000 0.924 284 Q CB 0.223 29.152 28.738 0.319 0.000 1.354 284 Q HN 0.670 nan 8.270 nan 0.000 0.525 285 V N 1.121 121.332 119.914 0.495 0.000 3.385 285 V HA 0.169 4.290 4.120 0.000 0.000 0.301 285 V C 1.428 177.854 176.094 0.554 0.000 1.082 285 V CA 0.482 63.060 62.300 0.463 0.000 1.085 285 V CB 1.063 33.056 31.823 0.285 0.000 1.152 285 V HN 0.873 nan 8.190 nan 0.000 0.465 286 S N 1.147 117.147 115.700 0.500 0.000 2.374 286 S HA -0.141 4.329 4.470 0.000 0.000 0.227 286 S C 1.890 176.668 174.600 0.297 0.000 1.037 286 S CA 1.573 59.937 58.200 0.273 0.000 1.024 286 S CB -1.518 61.791 63.200 0.182 0.000 0.861 286 S HN 1.576 nan 8.310 nan 0.000 0.456 287 G N 1.211 110.205 108.800 0.324 0.000 2.422 287 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 287 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 287 G C 1.360 176.477 174.900 0.362 0.000 1.140 287 G CA 0.651 45.942 45.100 0.318 0.000 0.775 287 G HN 0.656 nan 8.290 nan 0.000 0.545 288 E N -0.596 119.839 120.200 0.391 0.000 2.047 288 E HA -0.155 4.195 4.350 0.000 0.000 0.191 288 E C 2.038 178.949 176.600 0.519 0.000 0.987 288 E CA 0.967 57.611 56.400 0.406 0.000 0.799 288 E CB -0.298 29.649 29.700 0.412 0.000 0.752 288 E HN 0.529 nan 8.360 nan 0.000 0.449 289 Y N 1.434 121.940 120.300 0.343 0.000 2.081 289 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 289 Y C 2.238 178.245 175.900 0.177 0.000 1.163 289 Y CA 1.818 60.020 58.100 0.170 0.000 1.135 289 Y CB -0.428 38.008 38.460 -0.039 0.000 0.970 289 Y HN 0.007 nan 8.280 nan 0.000 0.498 290 A N 0.285 123.207 122.820 0.169 0.000 1.902 290 A HA -0.198 4.122 4.320 0.000 0.000 0.217 290 A C 2.364 179.966 177.584 0.029 0.000 1.181 290 A CA 1.896 53.969 52.037 0.059 0.000 0.623 290 A CB -0.810 18.266 19.000 0.128 0.000 0.818 290 A HN 0.618 nan 8.150 nan 0.000 0.443 291 M N -1.581 118.076 119.600 0.095 0.000 2.080 291 M HA -0.215 4.266 4.480 0.000 0.000 0.260 291 M C 2.190 178.495 176.300 0.009 0.000 1.068 291 M CA 2.104 57.429 55.300 0.042 0.000 1.109 291 M CB -0.573 32.035 32.600 0.014 0.000 1.342 291 M HN 0.616 nan 8.290 nan 0.000 0.405 292 H N -0.826 118.300 119.070 0.094 0.000 2.299 292 H HA -0.080 4.476 4.556 0.000 0.000 0.302 292 H C 2.119 177.466 175.328 0.032 0.000 1.078 292 H CA 1.615 57.723 56.048 0.100 0.000 1.323 292 H CB 0.053 29.944 29.762 0.215 0.000 1.381 292 H HN 0.208 nan 8.280 nan 0.000 0.498 293 M N -0.093 119.549 119.600 0.070 0.000 2.117 293 M HA -0.086 4.394 4.480 0.000 0.000 0.262 293 M C 2.614 178.877 176.300 -0.063 0.000 1.065 293 M CA 1.354 56.623 55.300 -0.051 0.000 1.114 293 M CB -1.197 31.203 32.600 -0.332 0.000 1.361 293 M HN 0.484 nan 8.290 nan 0.000 0.408 294 G N -0.200 108.554 108.800 -0.077 0.000 2.440 294 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 294 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 294 G C 1.626 176.402 174.900 -0.208 0.000 1.154 294 G CA 1.285 46.310 45.100 -0.126 0.000 0.767 294 G HN 0.553 nan 8.290 nan 0.000 0.552 295 A N 0.379 123.141 122.820 -0.097 0.000 1.930 295 A HA 0.152 4.472 4.320 0.000 0.000 0.217 295 A C 2.393 179.927 177.584 -0.082 0.000 1.175 295 A CA 1.082 53.083 52.037 -0.061 0.000 0.627 295 A CB -0.262 18.831 19.000 0.155 0.000 0.815 295 A HN 0.383 nan 8.150 nan 0.000 0.443 296 I N -0.691 119.858 120.570 -0.034 0.000 2.286 296 I HA -0.260 3.910 4.170 0.000 0.000 0.245 296 I C 2.685 178.756 176.117 -0.078 0.000 1.104 296 I CA 1.199 62.488 61.300 -0.019 0.000 1.397 296 I CB -0.315 37.691 38.000 0.009 0.000 1.072 296 I HN 0.414 nan 8.210 nan 0.000 0.417 297 Q N 0.394 120.125 119.800 -0.115 0.000 2.224 297 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 297 Q C 1.433 177.300 176.000 -0.221 0.000 0.970 297 Q CA 1.005 56.729 55.803 -0.132 0.000 0.865 297 Q CB -0.110 28.560 28.738 -0.113 0.000 0.922 297 Q HN 0.465 nan 8.270 nan 0.000 0.445 298 N N -0.403 118.050 118.700 -0.411 0.000 2.521 298 N HA 0.007 4.747 4.740 0.000 0.000 0.188 298 N C 0.734 175.961 175.510 -0.472 0.000 1.146 298 N CA 0.950 53.592 53.050 -0.680 0.000 0.893 298 N CB 0.511 38.000 38.487 -1.664 0.000 0.975 298 N HN 0.377 nan 8.380 nan 0.000 0.451 299 G N -0.546 108.128 108.800 -0.210 0.000 2.153 299 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 299 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 299 G C 0.517 175.519 174.900 0.170 0.000 0.994 299 G CA 0.312 45.407 45.100 -0.008 0.000 0.698 299 G HN 0.306 nan 8.290 nan 0.000 0.521 300 W N -0.519 120.784 121.300 0.004 0.000 2.704 300 W HA 0.558 5.218 4.660 0.000 0.000 0.266 300 W C 1.284 177.803 176.519 0.001 0.000 1.266 300 W CA 0.084 57.429 57.345 0.000 0.000 1.377 300 W CB -0.054 29.404 29.460 -0.003 0.000 1.082 300 W HN 0.209 nan 8.180 nan 0.000 0.608 301 L N -0.502 120.849 121.223 0.212 0.000 2.388 301 L HA 0.648 4.988 4.340 0.000 0.000 0.264 301 L C 0.195 177.109 176.870 0.074 0.000 0.998 301 L CA -1.159 53.758 54.840 0.127 0.000 0.817 301 L CB 1.552 43.688 42.059 0.128 0.000 1.338 301 L HN -0.352 nan 8.230 nan 0.000 0.414 302 A N 0.757 123.606 122.820 0.048 0.000 2.386 302 A HA 0.197 4.517 4.320 0.000 0.000 0.248 302 A C 1.042 178.626 177.584 -0.000 0.000 1.082 302 A CA -0.091 51.959 52.037 0.022 0.000 0.789 302 A CB 0.293 19.302 19.000 0.014 0.000 1.025 302 A HN 0.952 nan 8.150 nan 0.000 0.490 303 E N 1.111 121.302 120.200 -0.015 0.000 2.401 303 E HA -0.181 4.169 4.350 0.000 0.000 0.199 303 E C 1.398 177.951 176.600 -0.079 0.000 1.023 303 E CA 1.405 57.777 56.400 -0.047 0.000 0.859 303 E CB -0.283 29.399 29.700 -0.031 0.000 0.780 303 E HN 0.702 nan 8.360 nan 0.000 0.523 304 S N 0.402 116.069 115.700 -0.053 0.000 2.440 304 S HA -0.130 4.340 4.470 0.000 0.000 0.238 304 S C 2.003 176.550 174.600 -0.087 0.000 1.010 304 S CA 0.825 58.988 58.200 -0.062 0.000 0.972 304 S CB -0.219 62.959 63.200 -0.036 0.000 0.774 304 S HN 0.234 nan 8.310 nan 0.000 0.501 305 V N 1.419 121.283 119.914 -0.084 0.000 2.759 305 V HA -0.048 4.072 4.120 0.000 0.000 0.256 305 V C 1.994 177.947 176.094 -0.234 0.000 1.080 305 V CA 1.381 63.627 62.300 -0.090 0.000 1.101 305 V CB -0.587 31.246 31.823 0.016 0.000 0.698 305 V HN 0.599 nan 8.190 nan 0.000 0.477 306 I N -0.769 119.597 120.570 -0.339 0.000 2.133 306 I HA -0.210 3.960 4.170 0.000 0.000 0.238 306 I C 2.316 178.247 176.117 -0.310 0.000 1.074 306 I CA 1.642 62.617 61.300 -0.542 0.000 1.342 306 I CB -0.485 37.081 38.000 -0.724 0.000 1.053 306 I HN 0.343 nan 8.210 nan 0.000 0.404 307 L N 0.934 122.040 121.223 -0.194 0.000 2.083 307 L HA -0.218 4.122 4.340 0.000 0.000 0.209 307 L C 2.403 179.211 176.870 -0.104 0.000 1.083 307 L CA 1.863 56.635 54.840 -0.113 0.000 0.752 307 L CB -0.717 41.296 42.059 -0.076 0.000 0.899 307 L HN 0.273 nan 8.230 nan 0.000 0.433 308 E N -0.900 119.230 120.200 -0.117 0.000 2.051 308 E HA -0.230 4.120 4.350 0.000 0.000 0.192 308 E C 2.233 178.745 176.600 -0.147 0.000 0.991 308 E CA 1.424 57.760 56.400 -0.106 0.000 0.799 308 E CB -0.127 29.524 29.700 -0.083 0.000 0.748 308 E HN 0.707 nan 8.360 nan 0.000 0.449 309 S N 0.437 116.023 115.700 -0.190 0.000 2.382 309 S HA -0.154 4.316 4.470 0.000 0.000 0.228 309 S C 2.069 176.497 174.600 -0.286 0.000 1.027 309 S CA 1.064 59.107 58.200 -0.261 0.000 0.991 309 S CB -0.537 62.478 63.200 -0.308 0.000 0.823 309 S HN 0.314 nan 8.310 nan 0.000 0.469 310 L N 0.930 122.103 121.223 -0.083 0.000 2.109 310 L HA -0.024 4.316 4.340 0.000 0.000 0.207 310 L C 2.971 179.870 176.870 0.049 0.000 1.086 310 L CA 1.420 56.322 54.840 0.104 0.000 0.760 310 L CB -1.240 40.890 42.059 0.118 0.000 0.910 310 L HN 0.336 nan 8.230 nan 0.000 0.437 311 T N 0.176 114.707 114.554 -0.038 0.000 2.833 311 T HA -0.172 4.178 4.350 0.000 0.000 0.269 311 T C 2.052 176.708 174.700 -0.072 0.000 1.054 311 T CA 1.260 63.336 62.100 -0.039 0.000 1.135 311 T CB -0.188 68.648 68.868 -0.053 0.000 0.869 311 T HN 0.444 nan 8.240 nan 0.000 0.466 312 A N 1.126 123.841 122.820 -0.174 0.000 1.908 312 A HA -0.053 4.267 4.320 0.000 0.000 0.218 312 A C 1.903 179.380 177.584 -0.179 0.000 1.181 312 A CA 1.449 53.347 52.037 -0.230 0.000 0.627 312 A CB -0.981 17.791 19.000 -0.380 0.000 0.818 312 A HN 0.473 nan 8.150 nan 0.000 0.445 313 F N 0.415 120.359 119.950 -0.010 0.000 2.134 313 F HA -0.135 4.392 4.527 0.000 0.000 0.299 313 F C 2.333 178.114 175.800 -0.032 0.000 1.097 313 F CA 1.491 59.484 58.000 -0.013 0.000 1.264 313 F CB -0.338 38.657 39.000 -0.009 0.000 1.001 313 F HN 0.051 nan 8.300 nan 0.000 0.479 314 K N 0.296 120.777 120.400 0.134 0.000 2.057 314 K HA -0.146 4.175 4.320 0.000 0.000 0.207 314 K C 2.209 178.822 176.600 0.022 0.000 1.049 314 K CA 1.067 57.383 56.287 0.049 0.000 0.931 314 K CB -0.703 31.810 32.500 0.023 0.000 0.714 314 K HN 0.227 nan 8.250 nan 0.000 0.440 315 R N 0.680 121.185 120.500 0.008 0.000 2.096 315 R HA -0.060 4.280 4.340 0.000 0.000 0.235 315 R C 1.921 178.223 176.300 0.004 0.000 1.127 315 R CA 1.359 57.456 56.100 -0.006 0.000 0.968 315 R CB -0.129 30.155 30.300 -0.027 0.000 0.861 315 R HN 0.151 nan 8.270 nan 0.000 0.440 316 A N -0.676 122.157 122.820 0.023 0.000 2.168 316 A HA 0.124 4.444 4.320 0.000 0.000 0.215 316 A C 1.406 179.017 177.584 0.045 0.000 1.152 316 A CA 1.164 53.224 52.037 0.040 0.000 0.716 316 A CB -0.063 18.981 19.000 0.074 0.000 0.794 316 A HN 0.605 nan 8.150 nan 0.000 0.465 317 G N -2.701 106.119 108.800 0.033 0.000 2.205 317 G HA2 0.209 4.169 3.960 0.000 0.000 0.180 317 G HA3 0.209 4.169 3.960 0.000 0.000 0.180 317 G C 0.334 175.224 174.900 -0.017 0.000 1.004 317 G CA 0.032 45.139 45.100 0.011 0.000 0.670 317 G HN 1.438 nan 8.290 nan 0.000 0.496 318 A N 0.418 123.233 122.820 -0.010 0.000 2.477 318 A HA 0.535 4.856 4.320 0.000 0.000 0.246 318 A C 1.178 178.645 177.584 -0.195 0.000 1.078 318 A CA 0.870 52.843 52.037 -0.106 0.000 0.770 318 A CB 0.320 19.276 19.000 -0.072 0.000 1.011 318 A HN 0.196 nan 8.150 nan 0.000 0.494 319 D N 1.520 121.685 120.400 -0.392 0.000 2.183 319 D HA 0.123 4.763 4.640 0.000 0.000 0.205 319 D C 0.941 176.928 176.300 -0.522 0.000 0.962 319 D CA 1.774 55.498 54.000 -0.460 0.000 0.849 319 D CB 0.262 40.726 40.800 -0.560 0.000 0.978 319 D HN 0.692 nan 8.370 nan 0.000 0.488 320 G N -0.094 108.225 108.800 -0.800 0.000 2.690 320 G HA2 0.609 4.569 3.960 0.000 0.000 0.293 320 G HA3 0.609 4.569 3.960 0.000 0.000 0.293 320 G C -1.411 173.364 174.900 -0.209 0.000 1.399 320 G CA -0.586 44.294 45.100 -0.367 0.000 0.890 320 G HN -0.015 nan 8.290 nan 0.000 0.485 321 I N 0.706 121.195 120.570 -0.134 0.000 2.447 321 I HA 0.268 4.438 4.170 0.000 0.000 0.287 321 I C -0.866 175.096 176.117 -0.258 0.000 1.023 321 I CA -0.684 60.469 61.300 -0.245 0.000 1.083 321 I CB 2.178 40.048 38.000 -0.216 0.000 1.245 321 I HN 0.125 nan 8.210 nan 0.000 0.434 322 L N 5.678 126.665 121.223 -0.392 0.000 2.315 322 L HA 0.460 4.800 4.340 0.000 0.000 0.283 322 L C 0.384 176.894 176.870 -0.601 0.000 1.089 322 L CA 0.516 54.979 54.840 -0.628 0.000 0.833 322 L CB 0.725 42.138 42.059 -1.077 0.000 1.170 322 L HN 0.596 nan 8.230 nan 0.000 0.442 323 T N 1.472 115.736 114.554 -0.484 0.000 3.105 323 T HA 0.341 4.691 4.350 0.000 0.000 0.321 323 T C 0.587 175.073 174.700 -0.357 0.000 1.135 323 T CA -0.400 61.526 62.100 -0.290 0.000 1.053 323 T CB 0.444 69.317 68.868 0.009 0.000 1.133 323 T HN 0.371 nan 8.240 nan 0.000 0.463 324 Y N 3.002 123.207 120.300 -0.158 0.000 2.574 324 Y HA 0.151 4.701 4.550 0.000 0.000 0.294 324 Y C 1.321 177.068 175.900 -0.255 0.000 1.142 324 Y CA 0.535 58.414 58.100 -0.368 0.000 1.314 324 Y CB -0.340 37.639 38.460 -0.800 0.000 0.991 324 Y HN 0.656 nan 8.280 nan 0.000 0.555 325 F N -0.973 119.098 119.950 0.201 0.000 2.804 325 F HA 0.180 4.707 4.527 0.000 0.000 0.303 325 F C 2.084 177.915 175.800 0.052 0.000 1.154 325 F CA 0.056 58.168 58.000 0.185 0.000 1.401 325 F CB -0.760 38.356 39.000 0.192 0.000 1.106 325 F HN 0.021 nan 8.300 nan 0.000 0.568 326 A N 0.341 123.206 122.820 0.076 0.000 1.908 326 A HA -0.241 4.079 4.320 0.000 0.000 0.218 326 A C 2.418 180.004 177.584 0.003 0.000 1.181 326 A CA 1.807 53.835 52.037 -0.015 0.000 0.627 326 A CB -0.520 18.377 19.000 -0.172 0.000 0.818 326 A HN 0.358 nan 8.150 nan 0.000 0.445 327 K N -1.050 119.351 120.400 0.002 0.000 2.057 327 K HA -0.158 4.162 4.320 0.000 0.000 0.206 327 K C 2.287 178.962 176.600 0.125 0.000 1.050 327 K CA 1.332 57.665 56.287 0.077 0.000 0.935 327 K CB -0.168 32.427 32.500 0.158 0.000 0.715 327 K HN 0.466 nan 8.250 nan 0.000 0.439 328 Q N 0.278 120.177 119.800 0.166 0.000 2.167 328 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 328 Q C 1.762 177.824 176.000 0.103 0.000 0.970 328 Q CA 1.401 57.300 55.803 0.160 0.000 0.855 328 Q CB 0.028 28.909 28.738 0.238 0.000 0.911 328 Q HN 0.427 nan 8.270 nan 0.000 0.438 329 A N 0.478 123.358 122.820 0.100 0.000 1.897 329 A HA -0.004 4.316 4.320 0.000 0.000 0.215 329 A C 2.297 179.905 177.584 0.041 0.000 1.181 329 A CA 1.557 53.624 52.037 0.051 0.000 0.620 329 A CB -0.717 18.315 19.000 0.053 0.000 0.821 329 A HN 0.434 nan 8.150 nan 0.000 0.443 330 A N -0.061 122.786 122.820 0.046 0.000 1.908 330 A HA -0.200 4.120 4.320 0.000 0.000 0.218 330 A C 1.907 179.519 177.584 0.046 0.000 1.181 330 A CA 1.791 53.851 52.037 0.040 0.000 0.627 330 A CB -0.571 18.454 19.000 0.041 0.000 0.818 330 A HN 0.630 nan 8.150 nan 0.000 0.445 331 E N -0.569 119.667 120.200 0.060 0.000 2.058 331 E HA -0.240 4.110 4.350 0.000 0.000 0.194 331 E C 2.339 178.963 176.600 0.039 0.000 0.997 331 E CA 1.494 57.928 56.400 0.056 0.000 0.801 331 E CB -0.182 29.560 29.700 0.069 0.000 0.746 331 E HN 0.727 nan 8.360 nan 0.000 0.450 332 Q N 0.185 120.005 119.800 0.034 0.000 2.084 332 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 332 Q C 2.319 178.329 176.000 0.016 0.000 0.978 332 Q CA 0.992 56.807 55.803 0.019 0.000 0.844 332 Q CB -0.043 28.699 28.738 0.007 0.000 0.898 332 Q HN 0.309 nan 8.270 nan 0.000 0.426 333 L N -0.077 121.156 121.223 0.017 0.000 2.201 333 L HA -0.144 4.196 4.340 0.000 0.000 0.212 333 L C 2.515 179.395 176.870 0.017 0.000 1.105 333 L CA 0.910 55.758 54.840 0.014 0.000 0.775 333 L CB -0.280 41.786 42.059 0.013 0.000 0.913 333 L HN 0.127 nan 8.230 nan 0.000 0.440 334 R N 0.577 121.090 120.500 0.022 0.000 2.153 334 R HA -0.011 4.330 4.340 0.000 0.000 0.218 334 R C 1.347 177.659 176.300 0.020 0.000 1.072 334 R CA 0.436 56.550 56.100 0.023 0.000 0.990 334 R CB 0.179 30.496 30.300 0.028 0.000 0.889 334 R HN 0.264 nan 8.270 nan 0.000 0.452 335 R N 0.560 121.072 120.500 0.020 0.000 3.298 335 R HA 0.177 4.517 4.340 0.000 0.000 0.249 335 R C -0.098 176.210 176.300 0.014 0.000 1.563 335 R CA 0.353 56.463 56.100 0.017 0.000 1.378 335 R CB 0.665 30.975 30.300 0.017 0.000 1.250 335 R HN 0.231 nan 8.270 nan 0.000 0.580 336 G N 0.000 108.808 108.800 0.013 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925