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 1e92_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.593 174.700 -0.179 0.000 1.109 5 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 5 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 6 V N 5.399 125.197 119.914 -0.193 0.000 2.353 6 V HA 0.459 4.579 4.120 0.000 0.000 0.264 6 V C -1.812 174.088 176.094 -0.323 0.000 1.049 6 V CA -1.496 60.643 62.300 -0.268 0.000 0.896 6 V CB 0.892 32.563 31.823 -0.253 0.000 1.025 6 V HN 0.394 nan 8.190 nan 0.000 0.475 7 P HA 0.225 nan 4.420 nan 0.000 0.272 7 P C -0.734 176.410 177.300 -0.260 0.000 1.230 7 P CA -0.035 62.836 63.100 -0.383 0.000 0.788 7 P CB 1.459 32.778 31.700 -0.634 0.000 0.949 8 V N 1.013 120.884 119.914 -0.072 0.000 2.555 8 V HA 0.652 4.772 4.120 0.000 0.000 0.302 8 V C 0.154 176.355 176.094 0.177 0.000 1.038 8 V CA -0.696 61.577 62.300 -0.044 0.000 0.887 8 V CB 1.566 33.336 31.823 -0.088 0.000 0.991 8 V HN 0.840 nan 8.190 nan 0.000 0.434 9 A N 4.345 127.244 122.820 0.132 0.000 2.355 9 A HA 0.868 5.188 4.320 0.000 0.000 0.317 9 A C -1.288 176.366 177.584 0.116 0.000 1.094 9 A CA -0.549 51.535 52.037 0.079 0.000 0.764 9 A CB 1.459 20.373 19.000 -0.144 0.000 1.230 9 A HN 0.851 nan 8.150 nan 0.000 0.448 10 L N 3.366 124.675 121.223 0.142 0.000 2.287 10 L HA 0.704 5.044 4.340 0.000 0.000 0.287 10 L C -1.156 175.775 176.870 0.102 0.000 1.022 10 L CA -0.220 54.715 54.840 0.159 0.000 0.814 10 L CB 1.427 43.602 42.059 0.193 0.000 1.217 10 L HN 0.365 nan 8.230 nan 0.000 0.420 11 V N 4.115 124.096 119.914 0.112 0.000 2.378 11 V HA 0.467 4.587 4.120 0.000 0.000 0.288 11 V C 0.358 176.538 176.094 0.144 0.000 1.016 11 V CA -0.357 61.997 62.300 0.090 0.000 0.840 11 V CB 1.624 33.492 31.823 0.076 0.000 0.994 11 V HN 0.894 nan 8.190 nan 0.000 0.431 12 T N 0.967 115.583 114.554 0.103 0.000 2.910 12 T HA 0.518 4.868 4.350 0.000 0.000 0.293 12 T C 1.050 175.917 174.700 0.278 0.000 1.015 12 T CA 0.360 62.550 62.100 0.151 0.000 1.094 12 T CB 1.335 70.126 68.868 -0.127 0.000 0.968 12 T HN 1.910 nan 8.240 nan 0.000 0.521 13 G N 1.124 110.257 108.800 0.556 0.000 2.366 13 G HA2 -0.052 3.908 3.960 0.000 0.000 0.299 13 G HA3 -0.052 3.908 3.960 0.000 0.000 0.299 13 G C 0.776 175.798 174.900 0.204 0.000 1.020 13 G CA 0.074 45.367 45.100 0.322 0.000 1.026 13 G HN 1.531 nan 8.290 nan 0.000 0.512 14 A N -0.804 122.138 122.820 0.202 0.000 2.208 14 A HA 0.611 4.931 4.320 0.000 0.000 0.209 14 A C 2.537 180.177 177.584 0.094 0.000 1.161 14 A CA 1.442 53.560 52.037 0.135 0.000 0.782 14 A CB -0.221 18.864 19.000 0.141 0.000 0.816 14 A HN 1.774 nan 8.150 nan 0.000 0.477 15 A N 0.399 123.275 122.820 0.092 0.000 1.933 15 A HA 0.044 4.364 4.320 0.000 0.000 0.218 15 A C 1.263 178.864 177.584 0.028 0.000 1.175 15 A CA 1.534 53.595 52.037 0.041 0.000 0.628 15 A CB -0.120 18.892 19.000 0.020 0.000 0.814 15 A HN 0.640 nan 8.150 nan 0.000 0.444 16 K N -3.694 116.733 120.400 0.046 0.000 2.367 16 K HA 0.629 4.949 4.320 0.000 0.000 0.272 16 K C 0.014 176.638 176.600 0.041 0.000 1.046 16 K CA -0.946 55.361 56.287 0.034 0.000 0.895 16 K CB 1.192 33.709 32.500 0.027 0.000 1.512 16 K HN 0.074 nan 8.250 nan 0.000 0.433 17 R N -0.605 119.914 120.500 0.033 0.000 3.750 17 R HA -0.287 4.053 4.340 0.000 0.000 0.495 17 R C 1.688 178.008 176.300 0.033 0.000 0.241 17 R CA 1.753 57.873 56.100 0.033 0.000 1.551 17 R CB -1.858 28.466 30.300 0.039 0.000 0.956 17 R HN 0.617 nan 8.270 nan 0.000 0.584 18 L N -0.032 121.210 121.223 0.032 0.000 2.046 18 L HA -0.139 4.201 4.340 0.000 0.000 0.208 18 L C 2.588 179.478 176.870 0.034 0.000 1.077 18 L CA 1.856 56.714 54.840 0.029 0.000 0.747 18 L CB -0.923 41.150 42.059 0.023 0.000 0.896 18 L HN 0.864 nan 8.230 nan 0.000 0.432 19 G N 0.087 108.915 108.800 0.047 0.000 2.440 19 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 19 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 19 G C 1.757 176.688 174.900 0.050 0.000 1.154 19 G CA 0.924 46.058 45.100 0.057 0.000 0.767 19 G HN 0.316 nan 8.290 nan 0.000 0.552 20 R N 0.176 120.703 120.500 0.045 0.000 2.075 20 R HA -0.023 4.317 4.340 0.000 0.000 0.232 20 R C 2.629 178.944 176.300 0.025 0.000 1.126 20 R CA 1.766 57.886 56.100 0.033 0.000 0.963 20 R CB -0.503 29.812 30.300 0.024 0.000 0.858 20 R HN 0.315 nan 8.270 nan 0.000 0.435 21 S N -0.016 115.699 115.700 0.025 0.000 2.402 21 S HA -0.049 4.421 4.470 0.000 0.000 0.229 21 S C 1.855 176.469 174.600 0.023 0.000 1.021 21 S CA 1.092 59.306 58.200 0.022 0.000 0.974 21 S CB -0.150 63.063 63.200 0.022 0.000 0.800 21 S HN 0.390 nan 8.310 nan 0.000 0.484 22 I N 1.398 121.980 120.570 0.021 0.000 2.202 22 I HA -0.102 4.068 4.170 0.000 0.000 0.242 22 I C 2.800 178.920 176.117 0.006 0.000 1.091 22 I CA 1.048 62.353 61.300 0.008 0.000 1.368 22 I CB -0.525 37.478 38.000 0.004 0.000 1.058 22 I HN 0.352 nan 8.210 nan 0.000 0.410 23 A N 0.570 123.403 122.820 0.023 0.000 1.908 23 A HA -0.245 4.075 4.320 0.000 0.000 0.218 23 A C 2.189 179.808 177.584 0.058 0.000 1.181 23 A CA 1.854 53.914 52.037 0.038 0.000 0.627 23 A CB -0.620 18.412 19.000 0.053 0.000 0.818 23 A HN 0.461 nan 8.150 nan 0.000 0.445 24 E N -0.799 119.425 120.200 0.040 0.000 2.072 24 E HA -0.093 4.257 4.350 0.000 0.000 0.191 24 E C 2.162 178.813 176.600 0.086 0.000 0.985 24 E CA 0.767 57.196 56.400 0.048 0.000 0.801 24 E CB -0.380 29.331 29.700 0.018 0.000 0.750 24 E HN 0.607 nan 8.360 nan 0.000 0.452 25 G N 1.143 109.976 108.800 0.056 0.000 2.422 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 25 G C 1.577 176.514 174.900 0.063 0.000 1.146 25 G CA 0.418 45.552 45.100 0.056 0.000 0.769 25 G HN 0.069 nan 8.290 nan 0.000 0.547 26 L N -0.600 120.636 121.223 0.021 0.000 2.093 26 L HA -0.055 4.285 4.340 0.000 0.000 0.208 26 L C 2.660 179.623 176.870 0.156 0.000 1.085 26 L CA 1.078 55.898 54.840 -0.035 0.000 0.755 26 L CB -0.507 41.386 42.059 -0.278 0.000 0.904 26 L HN 0.276 nan 8.230 nan 0.000 0.435 27 H N 0.547 119.651 119.070 0.057 0.000 2.352 27 H HA -0.163 4.393 4.556 0.000 0.000 0.299 27 H C 2.082 177.449 175.328 0.066 0.000 1.097 27 H CA 1.651 57.740 56.048 0.068 0.000 1.311 27 H CB 0.339 30.125 29.762 0.040 0.000 1.377 27 H HN 0.330 nan 8.280 nan 0.000 0.504 28 A N 0.972 123.910 122.820 0.198 0.000 2.070 28 A HA -0.113 4.207 4.320 0.000 0.000 0.220 28 A C 2.117 179.741 177.584 0.067 0.000 1.159 28 A CA 1.337 53.451 52.037 0.127 0.000 0.656 28 A CB -0.118 18.948 19.000 0.110 0.000 0.800 28 A HN 0.392 nan 8.150 nan 0.000 0.453 29 E N -1.480 118.779 120.200 0.098 0.000 2.481 29 E HA 0.168 4.518 4.350 0.000 0.000 0.195 29 E C 1.248 177.853 176.600 0.008 0.000 1.047 29 E CA 0.769 57.225 56.400 0.094 0.000 0.867 29 E CB 0.102 29.922 29.700 0.201 0.000 0.858 29 E HN 0.787 nan 8.360 nan 0.000 0.513 30 G N 0.348 109.118 108.800 -0.052 0.000 2.205 30 G HA2 -0.221 3.739 3.960 0.000 0.000 0.180 30 G HA3 -0.221 3.739 3.960 0.000 0.000 0.180 30 G C -0.177 174.562 174.900 -0.267 0.000 1.004 30 G CA -0.467 44.517 45.100 -0.193 0.000 0.670 30 G HN 0.147 nan 8.290 nan 0.000 0.496 31 Y N 1.325 121.487 120.300 -0.231 0.000 2.326 31 Y HA 0.585 5.135 4.550 0.000 0.000 0.333 31 Y C 0.950 176.651 175.900 -0.331 0.000 1.240 31 Y CA 0.320 58.274 58.100 -0.243 0.000 1.365 31 Y CB 1.166 39.537 38.460 -0.149 0.000 1.289 31 Y HN 0.409 nan 8.280 nan 0.000 0.548 32 A N 2.382 125.027 122.820 -0.292 0.000 2.309 32 A HA 0.682 5.002 4.320 0.000 0.000 0.298 32 A C -1.061 176.290 177.584 -0.389 0.000 1.165 32 A CA -0.554 51.149 52.037 -0.557 0.000 0.821 32 A CB 0.373 18.562 19.000 -1.351 0.000 1.102 32 A HN 0.518 nan 8.150 nan 0.000 0.500 33 V N 1.586 121.435 119.914 -0.109 0.000 2.540 33 V HA 0.347 4.467 4.120 0.000 0.000 0.302 33 V C -0.258 176.027 176.094 0.319 0.000 1.035 33 V CA -0.717 61.644 62.300 0.102 0.000 0.873 33 V CB 1.473 33.387 31.823 0.152 0.000 0.992 33 V HN 1.037 nan 8.190 nan 0.000 0.428 34 C N 7.258 126.761 119.300 0.338 0.000 2.246 34 C HA 0.624 5.084 4.460 0.000 0.000 0.329 34 C C -0.000 175.129 174.990 0.232 0.000 1.221 34 C CA -0.626 58.598 59.018 0.343 0.000 1.697 34 C CB -1.297 26.646 27.740 0.338 0.000 2.312 34 C HN 0.799 nan 8.230 nan 0.000 0.509 35 L N 8.142 129.491 121.223 0.210 0.000 2.259 35 L HA 0.375 4.715 4.340 0.000 0.000 0.288 35 L C 0.775 177.784 176.870 0.233 0.000 1.051 35 L CA -0.123 54.836 54.840 0.198 0.000 0.824 35 L CB 0.022 42.176 42.059 0.159 0.000 1.206 35 L HN 0.731 nan 8.230 nan 0.000 0.429 36 H N 4.706 123.865 119.070 0.149 0.000 2.511 36 H HA 0.410 4.966 4.556 0.000 0.000 0.346 36 H C -1.413 174.028 175.328 0.188 0.000 1.128 36 H CA -0.313 55.798 56.048 0.105 0.000 1.342 36 H CB 1.530 31.323 29.762 0.051 0.000 1.470 36 H HN 0.571 nan 8.280 nan 0.000 0.546 37 Y N 1.375 121.094 120.300 -0.970 0.000 2.638 37 Y HA 0.270 4.820 4.550 0.000 0.000 0.335 37 Y C 0.059 175.657 175.900 -0.505 0.000 1.155 37 Y CA -0.918 56.828 58.100 -0.589 0.000 1.046 37 Y CB 1.074 39.416 38.460 -0.196 0.000 1.303 37 Y HN 0.739 nan 8.280 nan 0.000 0.460 38 H N 0.614 119.620 119.070 -0.107 0.000 2.249 38 H HA 0.440 4.996 4.556 0.000 0.000 0.261 38 H C 0.790 176.206 175.328 0.148 0.000 0.976 38 H CA 0.088 56.120 56.048 -0.026 0.000 1.322 38 H CB 0.729 30.548 29.762 0.095 0.000 1.418 38 H HN 0.767 nan 8.280 nan 0.000 0.561 39 R N 0.157 120.667 120.500 0.018 0.000 2.335 39 R HA 0.217 4.557 4.340 0.000 0.000 0.210 39 R C 0.373 176.693 176.300 0.033 0.000 0.892 39 R CA 0.102 56.164 56.100 -0.063 0.000 1.048 39 R CB 0.867 31.060 30.300 -0.179 0.000 1.067 39 R HN 0.005 nan 8.270 nan 0.000 0.524 40 S N 1.444 117.192 115.700 0.080 0.000 3.149 40 S HA 0.197 4.667 4.470 0.000 0.000 0.228 40 S C 1.096 175.525 174.600 -0.285 0.000 1.393 40 S CA -0.203 57.969 58.200 -0.045 0.000 1.224 40 S CB 0.809 64.007 63.200 -0.005 0.000 1.112 40 S HN 0.337 nan 8.310 nan 0.000 0.502 41 A N 2.198 124.793 122.820 -0.375 0.000 1.865 41 A HA -0.081 4.239 4.320 0.000 0.000 0.217 41 A C 2.361 179.665 177.584 -0.467 0.000 1.191 41 A CA 1.826 53.414 52.037 -0.749 0.000 0.623 41 A CB -1.045 17.770 19.000 -0.307 0.000 0.826 41 A HN 0.680 nan 8.150 nan 0.000 0.444 42 A N -0.452 122.220 122.820 -0.247 0.000 1.902 42 A HA -0.159 4.161 4.320 0.000 0.000 0.217 42 A C 1.899 179.389 177.584 -0.157 0.000 1.181 42 A CA 2.026 53.964 52.037 -0.165 0.000 0.623 42 A CB -0.539 18.399 19.000 -0.102 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 E N -0.046 120.064 120.200 -0.150 0.000 2.106 43 E HA 0.020 4.370 4.350 0.000 0.000 0.192 43 E C 2.223 178.747 176.600 -0.127 0.000 0.984 43 E CA 1.212 57.547 56.400 -0.109 0.000 0.806 43 E CB -0.398 29.260 29.700 -0.070 0.000 0.750 43 E HN 0.587 nan 8.360 nan 0.000 0.458 44 A N 1.298 123.990 122.820 -0.214 0.000 1.877 44 A HA -0.192 4.128 4.320 0.000 0.000 0.216 44 A C 1.834 179.328 177.584 -0.149 0.000 1.186 44 A CA 1.533 53.456 52.037 -0.190 0.000 0.620 44 A CB -0.470 18.308 19.000 -0.370 0.000 0.822 44 A HN 0.148 nan 8.150 nan 0.000 0.443 45 N N 0.389 118.968 118.700 -0.203 0.000 2.309 45 N HA -0.065 4.676 4.740 0.000 0.000 0.182 45 N C 1.787 177.252 175.510 -0.075 0.000 1.018 45 N CA 1.336 54.315 53.050 -0.118 0.000 0.876 45 N CB -0.434 37.978 38.487 -0.126 0.000 0.972 45 N HN 0.495 nan 8.380 nan 0.000 0.434 46 A N 0.947 123.718 122.820 -0.081 0.000 1.897 46 A HA -0.038 4.282 4.320 0.000 0.000 0.215 46 A C 2.188 179.744 177.584 -0.047 0.000 1.181 46 A CA 0.679 52.683 52.037 -0.056 0.000 0.620 46 A CB -0.544 18.423 19.000 -0.055 0.000 0.821 46 A HN 0.204 nan 8.150 nan 0.000 0.443 47 L N -0.069 121.124 121.223 -0.050 0.000 2.017 47 L HA -0.093 4.248 4.340 0.000 0.000 0.208 47 L C 2.524 179.369 176.870 -0.042 0.000 1.073 47 L CA 2.639 57.454 54.840 -0.043 0.000 0.745 47 L CB -0.969 41.072 42.059 -0.030 0.000 0.894 47 L HN 0.333 nan 8.230 nan 0.000 0.432 48 S N -0.741 114.946 115.700 -0.022 0.000 2.370 48 S HA -0.195 4.275 4.470 0.000 0.000 0.226 48 S C 2.168 176.767 174.600 -0.002 0.000 1.033 48 S CA 1.350 59.552 58.200 0.003 0.000 1.011 48 S CB -0.525 62.687 63.200 0.020 0.000 0.852 48 S HN 0.685 nan 8.310 nan 0.000 0.457 49 A N 0.509 123.322 122.820 -0.012 0.000 1.883 49 A HA -0.087 4.233 4.320 0.000 0.000 0.217 49 A C 2.395 179.971 177.584 -0.014 0.000 1.186 49 A CA 2.374 54.407 52.037 -0.007 0.000 0.624 49 A CB -1.654 17.338 19.000 -0.014 0.000 0.822 49 A HN 0.590 nan 8.150 nan 0.000 0.444 50 T N 0.625 115.159 114.554 -0.034 0.000 2.684 50 T HA -0.123 4.227 4.350 0.000 0.000 0.267 50 T C 1.820 176.474 174.700 -0.077 0.000 1.036 50 T CA 1.642 63.714 62.100 -0.048 0.000 1.148 50 T CB -0.436 68.397 68.868 -0.060 0.000 0.863 50 T HN 0.389 nan 8.240 nan 0.000 0.436 51 L N 0.976 122.115 121.223 -0.140 0.000 2.056 51 L HA -0.062 4.278 4.340 0.000 0.000 0.207 51 L C 2.594 179.455 176.870 -0.014 0.000 1.078 51 L CA 0.926 55.589 54.840 -0.295 0.000 0.749 51 L CB -0.629 41.127 42.059 -0.506 0.000 0.901 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 N N 0.451 119.179 118.700 0.047 0.000 2.309 52 N HA -0.119 4.621 4.740 0.000 0.000 0.182 52 N C 1.833 177.392 175.510 0.083 0.000 1.018 52 N CA 1.406 54.521 53.050 0.107 0.000 0.876 52 N CB -0.054 38.491 38.487 0.097 0.000 0.972 52 N HN 0.313 nan 8.380 nan 0.000 0.434 53 A N 1.147 123.994 122.820 0.046 0.000 2.014 53 A HA -0.037 4.283 4.320 0.000 0.000 0.218 53 A C 2.181 179.797 177.584 0.052 0.000 1.163 53 A CA 0.787 52.848 52.037 0.040 0.000 0.652 53 A CB -0.141 18.871 19.000 0.019 0.000 0.808 53 A HN 0.224 nan 8.150 nan 0.000 0.449 54 R N -1.620 118.920 120.500 0.066 0.000 2.161 54 R HA 0.147 4.487 4.340 0.000 0.000 0.213 54 R C 0.649 177.024 176.300 0.126 0.000 1.055 54 R CA 0.735 56.893 56.100 0.096 0.000 0.996 54 R CB 0.128 30.502 30.300 0.124 0.000 0.901 54 R HN 0.321 nan 8.270 nan 0.000 0.456 55 R N 0.683 121.279 120.500 0.159 0.000 2.659 55 R HA 0.233 4.573 4.340 0.000 0.000 0.290 55 R C -2.909 173.479 176.300 0.147 0.000 1.253 55 R CA -1.835 54.344 56.100 0.132 0.000 1.010 55 R CB 1.697 32.065 30.300 0.113 0.000 1.236 55 R HN -0.165 nan 8.270 nan 0.000 0.413 56 P HA -0.042 nan 4.420 nan 0.000 0.265 56 P C -0.580 176.827 177.300 0.178 0.000 1.187 56 P CA 0.464 63.639 63.100 0.125 0.000 0.766 56 P CB 0.436 32.191 31.700 0.091 0.000 0.820 57 N N 1.426 120.261 118.700 0.226 0.000 2.725 57 N HA -0.196 4.544 4.740 0.000 0.000 0.251 57 N C 0.010 175.822 175.510 0.503 0.000 1.031 57 N CA 1.170 54.442 53.050 0.370 0.000 0.720 57 N CB -1.411 37.287 38.487 0.351 0.000 0.930 57 N HN 0.342 nan 8.380 nan 0.000 0.543 58 S N -2.062 113.874 115.700 0.393 0.000 2.629 58 S HA 0.693 5.163 4.470 0.000 0.000 0.236 58 S C 0.255 175.086 174.600 0.385 0.000 1.010 58 S CA 0.205 58.580 58.200 0.291 0.000 0.981 58 S CB 0.840 64.182 63.200 0.237 0.000 0.919 58 S HN 0.857 nan 8.310 nan 0.000 0.514 59 A N 1.353 124.484 122.820 0.519 0.000 2.577 59 A HA 0.746 5.066 4.320 0.000 0.000 0.297 59 A C -0.907 176.846 177.584 0.282 0.000 1.060 59 A CA -0.968 51.331 52.037 0.438 0.000 0.697 59 A CB 0.828 19.966 19.000 0.231 0.000 1.281 59 A HN 0.877 nan 8.150 nan 0.000 0.402 60 I N -1.283 119.411 120.570 0.206 0.000 3.264 60 I HA 0.963 5.134 4.170 0.000 0.000 0.315 60 I C -0.336 175.818 176.117 0.062 0.000 1.154 60 I CA -0.761 60.515 61.300 -0.041 0.000 0.962 60 I CB 2.425 40.189 38.000 -0.394 0.000 1.265 60 I HN 0.773 nan 8.210 nan 0.000 0.463 61 T N 0.253 114.840 114.554 0.055 0.000 2.900 61 T HA 0.826 5.176 4.350 0.000 0.000 0.295 61 T C -0.932 173.855 174.700 0.145 0.000 1.044 61 T CA -0.650 61.551 62.100 0.168 0.000 0.995 61 T CB 1.865 70.877 68.868 0.241 0.000 1.072 61 T HN 0.607 nan 8.240 nan 0.000 0.473 62 V N 2.435 122.413 119.914 0.107 0.000 2.808 62 V HA 0.577 4.697 4.120 0.000 0.000 0.308 62 V C -0.838 175.034 176.094 -0.369 0.000 1.099 62 V CA -0.880 61.394 62.300 -0.043 0.000 0.920 62 V CB 2.003 33.836 31.823 0.016 0.000 1.014 62 V HN 1.008 nan 8.190 nan 0.000 0.425 63 Q N 2.436 121.941 119.800 -0.493 0.000 2.245 63 Q HA 0.852 5.192 4.340 0.000 0.000 0.256 63 Q C -0.835 175.012 176.000 -0.254 0.000 0.942 63 Q CA -0.387 54.947 55.803 -0.783 0.000 0.896 63 Q CB 1.991 30.327 28.738 -0.671 0.000 1.272 63 Q HN 1.093 nan 8.270 nan 0.000 0.442 64 A N 3.290 126.033 122.820 -0.129 0.000 2.565 64 A HA 0.291 4.611 4.320 0.000 0.000 0.298 64 A C -1.668 175.970 177.584 0.089 0.000 1.062 64 A CA -0.748 51.327 52.037 0.063 0.000 0.723 64 A CB 1.209 20.283 19.000 0.123 0.000 1.282 64 A HN 0.671 nan 8.150 nan 0.000 0.400 65 D N 2.165 122.533 120.400 -0.054 0.000 2.295 65 D HA 0.413 5.053 4.640 0.000 0.000 0.248 65 D C 0.406 176.615 176.300 -0.151 0.000 1.154 65 D CA -0.113 53.661 54.000 -0.376 0.000 0.857 65 D CB 0.767 41.441 40.800 -0.210 0.000 1.117 65 D HN 0.401 nan 8.370 nan 0.000 0.468 66 L N 2.576 123.715 121.223 -0.140 0.000 2.653 66 L HA 0.115 4.455 4.340 0.000 0.000 0.231 66 L C 1.163 178.044 176.870 0.019 0.000 1.153 66 L CA -0.250 54.571 54.840 -0.031 0.000 0.933 66 L CB -0.135 41.899 42.059 -0.041 0.000 1.175 66 L HN 0.267 nan 8.230 nan 0.000 0.473 67 S N 0.600 116.297 115.700 -0.005 0.000 2.579 67 S HA -0.002 4.468 4.470 0.000 0.000 0.275 67 S C 0.645 175.302 174.600 0.096 0.000 1.345 67 S CA -0.426 57.811 58.200 0.061 0.000 1.031 67 S CB 0.577 63.815 63.200 0.062 0.000 0.892 67 S HN 0.331 nan 8.310 nan 0.000 0.529 68 N N 2.799 121.575 118.700 0.127 0.000 3.178 68 N HA 0.229 4.969 4.740 0.000 0.000 0.300 68 N C -0.615 174.965 175.510 0.117 0.000 1.242 68 N CA -0.167 52.971 53.050 0.146 0.000 1.192 68 N CB -0.685 37.894 38.487 0.153 0.000 1.463 68 N HN 0.523 nan 8.380 nan 0.000 0.539 69 V N -1.721 118.251 119.914 0.097 0.000 3.159 69 V HA 0.906 5.026 4.120 0.000 0.000 0.308 69 V C -0.265 175.867 176.094 0.063 0.000 1.190 69 V CA -1.486 60.860 62.300 0.077 0.000 1.037 69 V CB 1.191 33.057 31.823 0.072 0.000 1.060 69 V HN 0.222 nan 8.190 nan 0.000 0.437 70 A N 1.812 124.663 122.820 0.052 0.000 2.331 70 A HA 0.821 5.141 4.320 0.000 0.000 0.283 70 A C 0.482 178.089 177.584 0.037 0.000 1.142 70 A CA 0.264 52.325 52.037 0.040 0.000 0.812 70 A CB 0.348 19.369 19.000 0.034 0.000 1.074 70 A HN 1.693 nan 8.150 nan 0.000 0.497 71 T N -0.595 113.977 114.554 0.030 0.000 2.937 71 T HA 0.745 5.095 4.350 0.000 0.000 0.283 71 T C 0.188 174.903 174.700 0.025 0.000 1.012 71 T CA -0.139 61.980 62.100 0.032 0.000 0.997 71 T CB 1.400 70.287 68.868 0.033 0.000 1.136 71 T HN 1.411 nan 8.240 nan 0.000 0.551 72 A N 2.447 125.283 122.820 0.026 0.000 2.363 72 A HA 0.624 4.944 4.320 0.000 0.000 0.270 72 A C -1.359 176.235 177.584 0.016 0.000 1.121 72 A CA -1.354 50.695 52.037 0.021 0.000 0.800 72 A CB -0.892 18.121 19.000 0.022 0.000 1.052 72 A HN 0.858 nan 8.150 nan 0.000 0.493 81 A N 2.077 124.901 122.820 0.005 0.000 2.263 81 A HA 0.923 5.243 4.320 0.000 0.000 0.318 81 A C -2.954 174.634 177.584 0.008 0.000 1.111 81 A CA -1.967 50.074 52.037 0.007 0.000 0.901 81 A CB -0.603 18.401 19.000 0.007 0.000 1.280 81 A HN 0.509 nan 8.150 nan 0.000 0.503 82 P HA 0.311 nan 4.420 nan 0.000 0.271 82 P C -0.947 176.359 177.300 0.009 0.000 1.218 82 P CA -0.095 63.013 63.100 0.013 0.000 0.780 82 P CB 0.642 32.352 31.700 0.017 0.000 0.901 83 V N 2.790 122.708 119.914 0.007 0.000 2.432 83 V HA 0.264 4.384 4.120 0.000 0.000 0.275 83 V C 0.926 177.021 176.094 0.002 0.000 1.043 83 V CA -0.343 61.956 62.300 -0.002 0.000 0.925 83 V CB 0.802 32.620 31.823 -0.008 0.000 0.985 83 V HN 0.690 nan 8.190 nan 0.000 0.466 84 T N 2.286 116.837 114.554 -0.005 0.000 2.849 84 T HA 0.327 4.677 4.350 0.000 0.000 0.284 84 T C 0.995 175.686 174.700 -0.014 0.000 1.004 84 T CA -0.456 61.646 62.100 0.002 0.000 1.021 84 T CB 1.124 69.995 68.868 0.004 0.000 1.013 84 T HN 0.370 nan 8.240 nan 0.000 0.527 85 L N 0.785 122.020 121.223 0.020 0.000 2.046 85 L HA 0.085 4.425 4.340 0.000 0.000 0.208 85 L C 2.092 178.937 176.870 -0.043 0.000 1.077 85 L CA 1.685 56.557 54.840 0.053 0.000 0.747 85 L CB -1.454 40.725 42.059 0.201 0.000 0.896 85 L HN 0.790 nan 8.230 nan 0.000 0.432 86 F N 0.306 119.967 119.950 -0.482 0.000 2.095 86 F HA -0.233 4.294 4.527 0.000 0.000 0.298 86 F C 2.269 177.884 175.800 -0.308 0.000 1.104 86 F CA 2.245 59.775 58.000 -0.784 0.000 1.232 86 F CB -1.021 37.284 39.000 -1.158 0.000 0.987 86 F HN 0.112 nan 8.300 nan 0.000 0.475 87 T N 1.062 115.385 114.554 -0.385 0.000 2.746 87 T HA -0.169 4.181 4.350 0.000 0.000 0.267 87 T C 2.072 176.607 174.700 -0.276 0.000 1.039 87 T CA 1.609 63.483 62.100 -0.377 0.000 1.142 87 T CB -0.261 68.508 68.868 -0.166 0.000 0.866 87 T HN 0.276 nan 8.240 nan 0.000 0.444 88 R N 0.145 120.547 120.500 -0.163 0.000 2.120 88 R HA -0.040 4.300 4.340 0.000 0.000 0.234 88 R C 2.695 178.935 176.300 -0.100 0.000 1.123 88 R CA 1.196 57.239 56.100 -0.096 0.000 0.975 88 R CB -0.752 29.525 30.300 -0.039 0.000 0.866 88 R HN 0.403 nan 8.270 nan 0.000 0.446 89 C N 0.026 119.251 119.300 -0.125 0.000 2.476 89 C HA 0.035 4.495 4.460 0.000 0.000 0.278 89 C C 2.950 177.855 174.990 -0.143 0.000 1.274 89 C CA 0.630 59.602 59.018 -0.076 0.000 1.713 89 C CB -0.843 26.925 27.740 0.047 0.000 2.039 89 C HN 0.570 nan 8.230 nan 0.000 0.484 90 A N 0.732 123.339 122.820 -0.354 0.000 1.978 90 A HA -0.225 4.095 4.320 0.000 0.000 0.220 90 A C 1.964 179.456 177.584 -0.154 0.000 1.170 90 A CA 1.765 53.604 52.037 -0.330 0.000 0.636 90 A CB -0.565 18.078 19.000 -0.595 0.000 0.810 90 A HN 0.743 nan 8.150 nan 0.000 0.448 91 E N -0.233 119.883 120.200 -0.139 0.000 2.204 91 E HA -0.078 4.272 4.350 0.000 0.000 0.194 91 E C 1.871 178.468 176.600 -0.005 0.000 0.989 91 E CA 0.731 57.094 56.400 -0.062 0.000 0.824 91 E CB -0.226 29.437 29.700 -0.062 0.000 0.756 91 E HN 0.634 nan 8.360 nan 0.000 0.477 92 L N 0.459 121.684 121.223 0.003 0.000 2.027 92 L HA -0.156 4.184 4.340 0.000 0.000 0.206 92 L C 2.461 179.392 176.870 0.101 0.000 1.074 92 L CA 0.850 55.722 54.840 0.052 0.000 0.745 92 L CB -0.445 41.641 42.059 0.045 0.000 0.898 92 L HN 0.065 nan 8.230 nan 0.000 0.433 93 V N 0.194 120.173 119.914 0.109 0.000 2.358 93 V HA -0.245 3.875 4.120 0.000 0.000 0.246 93 V C 2.773 179.018 176.094 0.252 0.000 1.047 93 V CA 1.671 64.091 62.300 0.200 0.000 1.035 93 V CB -0.853 31.090 31.823 0.200 0.000 0.658 93 V HN 0.463 nan 8.190 nan 0.000 0.452 94 A N 0.158 123.067 122.820 0.148 0.000 1.978 94 A HA -0.148 4.172 4.320 0.000 0.000 0.220 94 A C 2.430 180.113 177.584 0.164 0.000 1.170 94 A CA 2.031 54.158 52.037 0.149 0.000 0.636 94 A CB -0.736 18.288 19.000 0.040 0.000 0.810 94 A HN 0.583 nan 8.150 nan 0.000 0.448 95 A N -1.028 121.860 122.820 0.113 0.000 1.940 95 A HA -0.198 4.122 4.320 0.000 0.000 0.219 95 A C 2.272 179.914 177.584 0.096 0.000 1.176 95 A CA 1.770 53.852 52.037 0.074 0.000 0.631 95 A CB -1.214 17.811 19.000 0.042 0.000 0.814 95 A HN 0.619 nan 8.150 nan 0.000 0.446 96 C N -2.512 116.888 119.300 0.166 0.000 2.457 96 C HA -0.017 4.443 4.460 0.000 0.000 0.278 96 C C 2.457 177.523 174.990 0.126 0.000 1.309 96 C CA 0.758 59.897 59.018 0.202 0.000 1.735 96 C CB -1.583 26.264 27.740 0.179 0.000 1.992 96 C HN 0.712 nan 8.230 nan 0.000 0.493 97 Y N 1.136 121.515 120.300 0.132 0.000 2.263 97 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 97 Y C 2.794 178.737 175.900 0.071 0.000 1.130 97 Y CA 1.800 59.962 58.100 0.102 0.000 1.179 97 Y CB -0.921 37.571 38.460 0.054 0.000 0.998 97 Y HN 0.242 nan 8.280 nan 0.000 0.532 98 T N -1.574 113.092 114.554 0.186 0.000 2.746 98 T HA -0.246 4.104 4.350 0.000 0.000 0.267 98 T C 1.530 176.238 174.700 0.015 0.000 1.039 98 T CA 2.074 64.225 62.100 0.086 0.000 1.142 98 T CB -0.406 68.496 68.868 0.058 0.000 0.866 98 T HN 0.449 nan 8.240 nan 0.000 0.444 99 H N -1.255 117.733 119.070 -0.136 0.000 2.384 99 H HA 0.055 4.611 4.556 0.000 0.000 0.300 99 H C 1.317 176.445 175.328 -0.333 0.000 1.057 99 H CA 1.193 57.027 56.048 -0.357 0.000 1.370 99 H CB 0.185 29.511 29.762 -0.727 0.000 1.417 99 H HN 0.319 nan 8.280 nan 0.000 0.527 100 W N -0.709 120.636 121.300 0.074 0.000 2.871 100 W HA 0.388 5.048 4.660 0.000 0.000 0.340 100 W C 0.983 177.470 176.519 -0.054 0.000 1.058 100 W CA 0.725 58.068 57.345 -0.003 0.000 1.633 100 W CB 0.215 29.700 29.460 0.042 0.000 1.067 100 W HN 0.456 nan 8.180 nan 0.000 0.554 101 G N 2.551 111.437 108.800 0.144 0.000 2.153 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 101 G C 0.219 175.104 174.900 -0.025 0.000 0.994 101 G CA 0.688 45.852 45.100 0.106 0.000 0.698 101 G HN 0.364 nan 8.290 nan 0.000 0.521 102 R N -2.710 117.590 120.500 -0.333 0.000 2.774 102 R HA 0.646 4.986 4.340 0.000 0.000 0.279 102 R C -1.566 174.301 176.300 -0.721 0.000 1.022 102 R CA -0.462 55.268 56.100 -0.617 0.000 0.855 102 R CB 0.743 30.933 30.300 -0.183 0.000 1.279 102 R HN 0.804 nan 8.270 nan 0.000 0.485 103 C N 1.797 120.767 119.300 -0.551 0.000 2.982 103 C HA 0.347 4.807 4.460 0.000 0.000 0.372 103 C C -0.072 174.967 174.990 0.081 0.000 1.061 103 C CA -0.430 58.484 59.018 -0.173 0.000 1.309 103 C CB 0.587 28.241 27.740 -0.144 0.000 1.766 103 C HN 0.940 nan 8.230 nan 0.000 0.504 104 D N 1.887 122.418 120.400 0.218 0.000 2.277 104 D HA 0.107 4.747 4.640 0.000 0.000 0.209 104 D C 0.397 177.047 176.300 0.584 0.000 0.970 104 D CA 1.022 55.226 54.000 0.339 0.000 0.874 104 D CB 0.847 41.715 40.800 0.114 0.000 0.982 104 D HN 0.378 nan 8.370 nan 0.000 0.504 105 V N 1.575 121.764 119.914 0.460 0.000 2.709 105 V HA 0.350 4.470 4.120 0.000 0.000 0.308 105 V C -1.033 175.179 176.094 0.195 0.000 1.062 105 V CA -0.908 61.544 62.300 0.254 0.000 0.901 105 V CB 2.855 34.681 31.823 0.004 0.000 1.003 105 V HN -0.029 nan 8.190 nan 0.000 0.425 106 L N 5.894 127.089 121.223 -0.047 0.000 2.381 106 L HA 0.794 5.134 4.340 0.000 0.000 0.274 106 L C -1.044 175.757 176.870 -0.115 0.000 0.988 106 L CA -0.138 54.650 54.840 -0.087 0.000 0.824 106 L CB 2.013 43.890 42.059 -0.304 0.000 1.263 106 L HN 0.399 nan 8.230 nan 0.000 0.410 107 V N 5.121 125.003 119.914 -0.055 0.000 2.350 107 V HA 0.449 4.569 4.120 0.000 0.000 0.285 107 V C -0.242 175.833 176.094 -0.032 0.000 1.014 107 V CA -0.670 61.599 62.300 -0.052 0.000 0.831 107 V CB 1.243 33.044 31.823 -0.037 0.000 1.000 107 V HN 0.734 nan 8.190 nan 0.000 0.433 108 N N 3.983 122.657 118.700 -0.044 0.000 2.508 108 N HA 0.102 4.842 4.740 0.000 0.000 0.253 108 N C 0.710 176.215 175.510 -0.008 0.000 1.145 108 N CA 0.152 53.184 53.050 -0.031 0.000 0.973 108 N CB 0.838 39.302 38.487 -0.039 0.000 1.305 108 N HN 0.775 nan 8.380 nan 0.000 0.506 109 N N 1.311 120.019 118.700 0.014 0.000 2.460 109 N HA 0.068 4.808 4.740 0.000 0.000 0.193 109 N C 0.214 175.763 175.510 0.064 0.000 1.080 109 N CA -0.190 52.882 53.050 0.037 0.000 0.869 109 N CB 0.294 38.809 38.487 0.046 0.000 1.201 109 N HN 0.387 nan 8.380 nan 0.000 0.457 110 A N 0.345 123.212 122.820 0.078 0.000 2.565 110 A HA 0.395 4.715 4.320 0.000 0.000 0.237 110 A C 0.078 177.725 177.584 0.106 0.000 1.053 110 A CA 0.590 52.700 52.037 0.121 0.000 0.755 110 A CB -0.170 18.904 19.000 0.124 0.000 0.980 110 A HN 0.353 nan 8.150 nan 0.000 0.506 111 S N 1.200 116.985 115.700 0.141 0.000 2.570 111 S HA 0.524 4.994 4.470 0.000 0.000 0.286 111 S C -0.507 174.212 174.600 0.197 0.000 1.143 111 S CA -0.043 58.250 58.200 0.154 0.000 0.921 111 S CB 0.584 63.878 63.200 0.156 0.000 1.108 111 S HN 1.888 nan 8.310 nan 0.000 0.456 112 S N 3.267 119.083 115.700 0.193 0.000 2.616 112 S HA 0.852 5.322 4.470 0.000 0.000 0.277 112 S C -0.793 173.915 174.600 0.179 0.000 1.234 112 S CA -0.630 57.694 58.200 0.207 0.000 1.028 112 S CB 1.115 64.441 63.200 0.211 0.000 0.988 112 S HN 1.198 nan 8.310 nan 0.000 0.522 113 F N 3.034 122.944 119.950 -0.066 0.000 2.915 113 F HA 0.588 5.115 4.527 0.000 0.000 0.350 113 F C -1.833 173.953 175.800 -0.024 0.000 1.248 113 F CA -0.746 57.126 58.000 -0.214 0.000 1.084 113 F CB 0.788 39.634 39.000 -0.257 0.000 1.391 113 F HN 0.819 nan 8.300 nan 0.000 0.548 114 Y N 3.248 123.308 120.300 -0.399 0.000 2.677 114 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 114 Y C -3.263 172.193 175.900 -0.740 0.000 1.196 114 Y CA -3.307 54.496 58.100 -0.494 0.000 1.059 114 Y CB 0.226 38.547 38.460 -0.231 0.000 1.315 114 Y HN 0.263 nan 8.280 nan 0.000 0.455 115 P HA 0.215 nan 4.420 nan 0.000 0.267 115 P C -0.246 176.873 177.300 -0.302 0.000 1.200 115 P CA 0.149 62.740 63.100 -0.847 0.000 0.772 115 P CB 0.567 31.893 31.700 -0.623 0.000 0.855 116 T N -0.994 113.404 114.554 -0.260 0.000 3.631 116 T HA 0.367 4.717 4.350 0.000 0.000 0.256 116 T C -2.843 171.809 174.700 -0.080 0.000 1.187 116 T CA -2.026 60.016 62.100 -0.096 0.000 1.667 116 T CB -0.425 68.410 68.868 -0.054 0.000 0.804 116 T HN 0.079 nan 8.240 nan 0.000 0.639 117 P HA 0.200 nan 4.420 nan 0.000 0.264 117 P C 0.888 178.177 177.300 -0.018 0.000 1.183 117 P CA -0.405 62.665 63.100 -0.049 0.000 0.763 117 P CB 0.790 32.462 31.700 -0.048 0.000 0.807 118 L N 1.456 122.677 121.223 -0.004 0.000 2.179 118 L HA 0.025 4.365 4.340 0.000 0.000 0.208 118 L C 1.061 177.934 176.870 0.004 0.000 1.096 118 L CA 0.833 55.676 54.840 0.006 0.000 0.779 118 L CB -0.230 41.837 42.059 0.013 0.000 0.922 118 L HN 0.334 nan 8.230 nan 0.000 0.443 119 L N -1.055 120.169 121.223 0.002 0.000 2.332 119 L HA 0.380 4.720 4.340 0.000 0.000 0.269 119 L C 0.345 177.213 176.870 -0.002 0.000 1.016 119 L CA -0.998 53.843 54.840 0.002 0.000 0.809 119 L CB 1.001 43.063 42.059 0.005 0.000 1.280 119 L HN -0.044 nan 8.230 nan 0.000 0.447 134 E N 1.094 121.306 120.200 0.020 0.000 2.208 134 E HA 0.202 4.553 4.350 0.000 0.000 0.193 134 E C 1.621 178.238 176.600 0.028 0.000 0.988 134 E CA 1.433 57.847 56.400 0.025 0.000 0.828 134 E CB 0.049 29.760 29.700 0.019 0.000 0.763 134 E HN 0.501 nan 8.360 nan 0.000 0.478 135 A N 0.239 123.070 122.820 0.019 0.000 1.897 135 A HA -0.131 4.189 4.320 0.000 0.000 0.215 135 A C 2.085 179.694 177.584 0.042 0.000 1.181 135 A CA 1.377 53.424 52.037 0.016 0.000 0.620 135 A CB -0.301 18.697 19.000 -0.003 0.000 0.821 135 A HN 0.210 nan 8.150 nan 0.000 0.443 136 M N -0.826 118.800 119.600 0.043 0.000 2.236 136 M HA 0.029 4.509 4.480 0.000 0.000 0.266 136 M C 1.720 178.065 176.300 0.075 0.000 1.070 136 M CA 1.599 56.934 55.300 0.059 0.000 1.137 136 M CB -0.381 32.246 32.600 0.045 0.000 1.378 136 M HN 0.350 nan 8.290 nan 0.000 0.426 137 E N -0.474 119.763 120.200 0.062 0.000 2.077 137 E HA -0.151 4.199 4.350 0.000 0.000 0.193 137 E C 1.996 178.649 176.600 0.088 0.000 0.989 137 E CA 2.132 58.573 56.400 0.068 0.000 0.800 137 E CB -0.462 29.269 29.700 0.052 0.000 0.746 137 E HN 0.702 nan 8.360 nan 0.000 0.452 138 T N -2.158 112.448 114.554 0.087 0.000 2.896 138 T HA 0.093 4.443 4.350 0.000 0.000 0.263 138 T C 2.028 176.822 174.700 0.157 0.000 1.050 138 T CA 1.008 63.172 62.100 0.107 0.000 1.140 138 T CB -0.316 68.602 68.868 0.084 0.000 0.877 138 T HN 0.131 nan 8.240 nan 0.000 0.457 139 A N 1.935 124.858 122.820 0.173 0.000 1.883 139 A HA -0.064 4.256 4.320 0.000 0.000 0.217 139 A C 2.629 180.329 177.584 0.193 0.000 1.186 139 A CA 2.285 54.482 52.037 0.267 0.000 0.624 139 A CB -1.619 17.544 19.000 0.272 0.000 0.822 139 A HN 0.537 nan 8.150 nan 0.000 0.444 140 T N 0.345 115.004 114.554 0.174 0.000 2.652 140 T HA -0.076 4.274 4.350 0.000 0.000 0.267 140 T C 2.223 177.079 174.700 0.261 0.000 1.039 140 T CA 1.878 64.118 62.100 0.233 0.000 1.153 140 T CB -0.527 68.467 68.868 0.210 0.000 0.863 140 T HN 0.617 nan 8.240 nan 0.000 0.428 141 A N 1.210 124.144 122.820 0.189 0.000 1.933 141 A HA -0.131 4.189 4.320 0.000 0.000 0.218 141 A C 2.103 179.791 177.584 0.173 0.000 1.175 141 A CA 2.058 54.198 52.037 0.171 0.000 0.628 141 A CB -0.686 18.391 19.000 0.127 0.000 0.814 141 A HN 0.525 nan 8.150 nan 0.000 0.444 142 D N -0.360 120.143 120.400 0.172 0.000 2.110 142 D HA -0.054 4.586 4.640 0.000 0.000 0.202 142 D C 1.884 178.257 176.300 0.121 0.000 0.975 142 D CA 1.088 55.189 54.000 0.169 0.000 0.839 142 D CB -0.190 40.760 40.800 0.249 0.000 0.996 142 D HN 0.371 nan 8.370 nan 0.000 0.464 143 L N -0.691 120.564 121.223 0.053 0.000 2.017 143 L HA -0.110 4.230 4.340 0.000 0.000 0.208 143 L C 2.314 179.135 176.870 -0.082 0.000 1.073 143 L CA 0.828 55.613 54.840 -0.092 0.000 0.745 143 L CB -0.456 41.449 42.059 -0.256 0.000 0.894 143 L HN 0.067 nan 8.230 nan 0.000 0.432 144 F N 0.139 120.100 119.950 0.017 0.000 2.259 144 F HA -0.057 4.470 4.527 0.000 0.000 0.298 144 F C 2.386 178.190 175.800 0.007 0.000 1.088 144 F CA 1.158 59.156 58.000 -0.002 0.000 1.358 144 F CB -1.064 37.930 39.000 -0.009 0.000 1.040 144 F HN -0.009 nan 8.300 nan 0.000 0.505 145 G N -0.412 108.519 108.800 0.217 0.000 2.453 145 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 145 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 145 G C 1.840 176.806 174.900 0.110 0.000 1.201 145 G CA 1.275 46.468 45.100 0.155 0.000 0.784 145 G HN 0.425 nan 8.290 nan 0.000 0.545 146 S N 0.856 116.610 115.700 0.090 0.000 2.368 146 S HA -0.099 4.371 4.470 0.000 0.000 0.224 146 S C 2.017 176.650 174.600 0.056 0.000 1.029 146 S CA 1.419 59.660 58.200 0.068 0.000 0.988 146 S CB -0.394 62.860 63.200 0.089 0.000 0.838 146 S HN 0.361 nan 8.310 nan 0.000 0.462 147 N N 1.490 120.218 118.700 0.047 0.000 2.416 147 N HA 0.259 4.999 4.740 0.000 0.000 0.177 147 N C 1.378 176.894 175.510 0.010 0.000 1.036 147 N CA 1.143 54.200 53.050 0.011 0.000 0.901 147 N CB 0.127 38.580 38.487 -0.056 0.000 0.976 147 N HN 0.656 nan 8.380 nan 0.000 0.444 148 A N -0.002 122.852 122.820 0.056 0.000 1.773 148 A HA 0.210 4.530 4.320 0.000 0.000 0.210 148 A C 1.687 179.289 177.584 0.030 0.000 1.775 148 A CA -0.159 51.911 52.037 0.056 0.000 1.157 148 A CB 0.053 19.132 19.000 0.132 0.000 1.119 148 A HN -0.048 nan 8.150 nan 0.000 0.501 149 I N 1.318 121.909 120.570 0.035 0.000 2.202 149 I HA -0.161 4.009 4.170 0.000 0.000 0.242 149 I C 2.877 178.984 176.117 -0.016 0.000 1.091 149 I CA 1.824 63.086 61.300 -0.063 0.000 1.368 149 I CB -1.678 36.314 38.000 -0.013 0.000 1.058 149 I HN 0.356 nan 8.210 nan 0.000 0.410 150 A N 1.614 124.496 122.820 0.103 0.000 1.877 150 A HA -0.101 4.219 4.320 0.000 0.000 0.216 150 A C 0.253 177.898 177.584 0.102 0.000 1.186 150 A CA 1.542 53.677 52.037 0.164 0.000 0.620 150 A CB -1.976 17.081 19.000 0.095 0.000 0.822 150 A HN 0.268 nan 8.150 nan 0.000 0.443 151 P HA -0.209 nan 4.420 nan 0.000 0.216 151 P C 1.471 178.780 177.300 0.015 0.000 1.153 151 P CA 1.443 64.552 63.100 0.015 0.000 0.858 151 P CB -0.205 31.498 31.700 0.005 0.000 0.789 152 Y N -0.598 119.627 120.300 -0.126 0.000 2.097 152 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 152 Y C 2.006 177.851 175.900 -0.091 0.000 1.152 152 Y CA 1.650 59.636 58.100 -0.189 0.000 1.136 152 Y CB -1.102 37.131 38.460 -0.378 0.000 0.975 152 Y HN -0.182 nan 8.280 nan 0.000 0.498 153 F N -0.158 119.803 119.950 0.019 0.000 2.186 153 F HA -0.151 4.376 4.527 0.000 0.000 0.299 153 F C 2.240 178.044 175.800 0.007 0.000 1.090 153 F CA 1.078 59.109 58.000 0.051 0.000 1.307 153 F CB -1.063 38.145 39.000 0.347 0.000 1.019 153 F HN 0.078 nan 8.300 nan 0.000 0.489 154 L N -0.564 120.755 121.223 0.160 0.000 2.046 154 L HA -0.219 4.121 4.340 0.000 0.000 0.208 154 L C 2.410 179.308 176.870 0.047 0.000 1.077 154 L CA 1.199 56.090 54.840 0.085 0.000 0.747 154 L CB -0.595 41.489 42.059 0.043 0.000 0.896 154 L HN 0.093 nan 8.230 nan 0.000 0.432 155 I N -0.250 120.290 120.570 -0.050 0.000 2.315 155 I HA -0.301 3.869 4.170 0.000 0.000 0.248 155 I C 2.669 178.731 176.117 -0.092 0.000 1.117 155 I CA 1.253 62.496 61.300 -0.094 0.000 1.404 155 I CB -0.250 37.662 38.000 -0.147 0.000 1.071 155 I HN 0.263 nan 8.210 nan 0.000 0.419 156 K N 1.345 121.610 120.400 -0.224 0.000 2.026 156 K HA -0.172 4.149 4.320 0.000 0.000 0.208 156 K C 2.211 178.589 176.600 -0.371 0.000 1.048 156 K CA 1.517 57.587 56.287 -0.361 0.000 0.929 156 K CB -0.090 32.144 32.500 -0.443 0.000 0.713 156 K HN 0.264 nan 8.250 nan 0.000 0.439 157 A N 0.601 123.368 122.820 -0.089 0.000 1.898 157 A HA -0.147 4.173 4.320 0.000 0.000 0.216 157 A C 1.992 179.611 177.584 0.058 0.000 1.181 157 A CA 1.251 53.274 52.037 -0.022 0.000 0.620 157 A CB -0.797 18.207 19.000 0.007 0.000 0.819 157 A HN 0.517 nan 8.150 nan 0.000 0.442 158 F N 1.113 121.041 119.950 -0.038 0.000 2.095 158 F HA -0.116 4.411 4.527 0.000 0.000 0.298 158 F C 2.500 178.283 175.800 -0.028 0.000 1.104 158 F CA 1.362 59.375 58.000 0.021 0.000 1.232 158 F CB -0.455 38.557 39.000 0.021 0.000 0.987 158 F HN 0.244 nan 8.300 nan 0.000 0.475 159 A N -0.558 122.400 122.820 0.230 0.000 1.902 159 A HA -0.210 4.110 4.320 0.000 0.000 0.217 159 A C 2.038 179.663 177.584 0.069 0.000 1.181 159 A CA 1.889 53.991 52.037 0.109 0.000 0.623 159 A CB -1.486 17.556 19.000 0.069 0.000 0.818 159 A HN 0.682 nan 8.150 nan 0.000 0.443 160 H N -1.139 117.925 119.070 -0.009 0.000 2.387 160 H HA -0.092 4.464 4.556 0.000 0.000 0.299 160 H C 2.347 177.602 175.328 -0.122 0.000 1.099 160 H CA 0.899 56.922 56.048 -0.043 0.000 1.315 160 H CB 0.130 29.891 29.762 -0.003 0.000 1.380 160 H HN 0.246 nan 8.280 nan 0.000 0.513 161 R N 0.492 120.950 120.500 -0.070 0.000 2.092 161 R HA -0.076 4.264 4.340 0.000 0.000 0.231 161 R C 2.411 178.579 176.300 -0.219 0.000 1.119 161 R CA 0.568 56.495 56.100 -0.288 0.000 0.970 161 R CB -0.827 29.133 30.300 -0.568 0.000 0.864 161 R HN 0.224 nan 8.270 nan 0.000 0.440 162 V N 1.246 121.026 119.914 -0.224 0.000 2.307 162 V HA -0.171 3.949 4.120 0.000 0.000 0.245 162 V C 2.514 178.541 176.094 -0.112 0.000 1.045 162 V CA 1.775 63.930 62.300 -0.242 0.000 1.024 162 V CB -0.882 30.613 31.823 -0.546 0.000 0.651 162 V HN 0.295 nan 8.190 nan 0.000 0.449 163 A N 0.599 123.375 122.820 -0.074 0.000 1.933 163 A HA -0.098 4.222 4.320 0.000 0.000 0.218 163 A C 2.254 179.817 177.584 -0.035 0.000 1.175 163 A CA 1.838 53.855 52.037 -0.033 0.000 0.628 163 A CB -1.037 17.960 19.000 -0.004 0.000 0.814 163 A HN 0.567 nan 8.150 nan 0.000 0.444 164 G N -1.292 107.476 108.800 -0.053 0.000 2.848 164 G HA2 0.256 4.216 3.960 0.000 0.000 0.208 164 G HA3 0.256 4.216 3.960 0.000 0.000 0.208 164 G C 0.410 175.289 174.900 -0.034 0.000 1.152 164 G CA 0.782 45.849 45.100 -0.056 0.000 0.789 164 G HN 0.378 nan 8.290 nan 0.000 0.531 165 T N 2.424 116.972 114.554 -0.009 0.000 2.767 165 T HA 0.419 4.769 4.350 0.000 0.000 0.288 165 T C -2.521 172.211 174.700 0.053 0.000 0.963 165 T CA -1.070 61.061 62.100 0.051 0.000 1.019 165 T CB 2.066 71.003 68.868 0.115 0.000 0.923 165 T HN -0.127 nan 8.240 nan 0.000 0.468 166 P HA 0.116 nan 4.420 nan 0.000 0.265 166 P C 0.594 177.910 177.300 0.027 0.000 1.193 166 P CA -0.093 63.005 63.100 -0.003 0.000 0.765 166 P CB 0.412 32.064 31.700 -0.081 0.000 0.823 167 A N 5.651 128.482 122.820 0.019 0.000 1.958 167 A HA -0.275 4.045 4.320 0.000 0.000 0.221 167 A C 1.933 179.551 177.584 0.056 0.000 1.178 167 A CA 1.933 53.997 52.037 0.045 0.000 0.642 167 A CB -0.997 18.020 19.000 0.028 0.000 0.816 167 A HN 0.615 nan 8.150 nan 0.000 0.453 168 K N -0.875 119.528 120.400 0.006 0.000 2.209 168 K HA -0.185 4.135 4.320 0.000 0.000 0.204 168 K C 0.994 177.688 176.600 0.156 0.000 1.048 168 K CA 1.816 58.114 56.287 0.019 0.000 0.940 168 K CB -0.677 31.770 32.500 -0.087 0.000 0.729 168 K HN 0.549 nan 8.250 nan 0.000 0.451 169 H N 0.682 119.779 119.070 0.045 0.000 2.551 169 H HA 0.288 4.844 4.556 0.000 0.000 0.271 169 H C 0.112 175.487 175.328 0.078 0.000 0.984 169 H CA -0.268 55.811 56.048 0.052 0.000 1.164 169 H CB 0.161 29.956 29.762 0.054 0.000 1.437 169 H HN 0.125 nan 8.280 nan 0.000 0.550 170 R N 0.188 120.818 120.500 0.216 0.000 2.539 170 R HA 0.309 4.649 4.340 0.000 0.000 0.275 170 R C 0.910 177.279 176.300 0.116 0.000 1.077 170 R CA -0.040 56.205 56.100 0.243 0.000 1.097 170 R CB 0.729 31.203 30.300 0.291 0.000 1.018 170 R HN 0.213 nan 8.270 nan 0.000 0.483 171 G N -0.338 108.445 108.800 -0.028 0.000 2.667 171 G HA2 0.042 4.002 3.960 0.000 0.000 0.250 171 G HA3 0.042 4.002 3.960 0.000 0.000 0.250 171 G C 0.686 175.393 174.900 -0.322 0.000 1.212 171 G CA -0.307 44.593 45.100 -0.333 0.000 0.874 171 G HN 0.685 nan 8.290 nan 0.000 0.561 172 T N -2.720 111.681 114.554 -0.255 0.000 3.092 172 T HA 0.201 4.551 4.350 0.000 0.000 0.258 172 T C 0.565 175.187 174.700 -0.130 0.000 1.031 172 T CA -0.237 61.784 62.100 -0.132 0.000 0.925 172 T CB 0.067 68.891 68.868 -0.074 0.000 1.036 172 T HN 0.409 nan 8.240 nan 0.000 0.544 173 N N 0.579 119.134 118.700 -0.242 0.000 2.700 173 N HA 0.218 4.959 4.740 0.000 0.000 0.242 173 N C -1.898 173.573 175.510 -0.064 0.000 1.541 173 N CA -0.553 52.435 53.050 -0.103 0.000 0.764 173 N CB 0.048 38.495 38.487 -0.067 0.000 1.319 173 N HN 0.209 nan 8.380 nan 0.000 0.518 174 Y N 0.497 120.872 120.300 0.125 0.000 2.319 174 Y HA 0.499 5.050 4.550 0.000 0.000 0.328 174 Y C 0.864 176.849 175.900 0.142 0.000 1.133 174 Y CA -0.146 58.081 58.100 0.212 0.000 1.265 174 Y CB 1.454 40.078 38.460 0.273 0.000 1.218 174 Y HN 0.251 nan 8.280 nan 0.000 0.508 175 S N 4.327 120.199 115.700 0.288 0.000 2.566 175 S HA 0.661 5.131 4.470 0.000 0.000 0.273 175 S C -1.402 173.156 174.600 -0.070 0.000 1.157 175 S CA -0.640 57.607 58.200 0.077 0.000 0.938 175 S CB 0.350 63.573 63.200 0.039 0.000 1.087 175 S HN 0.545 nan 8.310 nan 0.000 0.474 176 I N 5.073 125.551 120.570 -0.153 0.000 2.406 176 I HA 0.514 4.684 4.170 0.000 0.000 0.290 176 I C -0.790 175.243 176.117 -0.139 0.000 0.999 176 I CA -0.867 60.288 61.300 -0.243 0.000 1.124 176 I CB 1.664 39.456 38.000 -0.347 0.000 1.289 176 I HN 0.504 nan 8.210 nan 0.000 0.441 177 I N 5.586 126.084 120.570 -0.119 0.000 2.389 177 I HA 0.344 4.514 4.170 0.000 0.000 0.288 177 I C -0.505 175.572 176.117 -0.067 0.000 0.999 177 I CA -0.656 60.598 61.300 -0.076 0.000 1.129 177 I CB 1.448 39.413 38.000 -0.058 0.000 1.288 177 I HN 0.500 nan 8.210 nan 0.000 0.444 178 N N 6.877 125.545 118.700 -0.053 0.000 2.419 178 N HA 0.375 5.115 4.740 0.000 0.000 0.277 178 N C -0.385 175.108 175.510 -0.029 0.000 1.006 178 N CA -0.642 52.383 53.050 -0.043 0.000 0.923 178 N CB 1.858 40.319 38.487 -0.043 0.000 1.140 178 N HN 0.348 nan 8.380 nan 0.000 0.488 179 M N 2.834 122.422 119.600 -0.020 0.000 2.193 179 M HA 0.144 4.624 4.480 0.000 0.000 0.342 179 M C 0.655 176.945 176.300 -0.017 0.000 1.413 179 M CA -0.431 54.862 55.300 -0.010 0.000 1.191 179 M CB -0.346 32.256 32.600 0.003 0.000 1.633 179 M HN 0.309 nan 8.290 nan 0.000 0.458 180 V N 0.084 119.985 119.914 -0.023 0.000 4.735 180 V HA 0.687 4.807 4.120 0.000 0.000 0.274 180 V C -0.176 175.901 176.094 -0.028 0.000 1.331 180 V CA -0.584 61.693 62.300 -0.039 0.000 0.760 180 V CB 1.188 32.985 31.823 -0.044 0.000 1.280 180 V HN 0.674 nan 8.190 nan 0.000 0.416 181 D N -1.420 118.959 120.400 -0.035 0.000 2.763 181 D HA 0.580 5.220 4.640 0.000 0.000 0.235 181 D C 0.495 176.783 176.300 -0.019 0.000 1.334 181 D CA 0.091 54.084 54.000 -0.013 0.000 0.950 181 D CB 1.824 42.633 40.800 0.015 0.000 1.433 181 D HN 0.825 nan 8.370 nan 0.000 0.580 182 A N 3.929 126.742 122.820 -0.012 0.000 2.076 182 A HA -0.131 4.189 4.320 0.000 0.000 0.220 182 A C 1.593 179.152 177.584 -0.042 0.000 1.160 182 A CA 1.125 53.151 52.037 -0.019 0.000 0.653 182 A CB -0.191 18.808 19.000 -0.001 0.000 0.801 182 A HN 0.585 nan 8.150 nan 0.000 0.455 183 M N -0.121 119.453 119.600 -0.043 0.000 2.371 183 M HA 0.027 4.507 4.480 0.000 0.000 0.246 183 M C 1.755 178.020 176.300 -0.059 0.000 1.103 183 M CA 1.290 56.537 55.300 -0.087 0.000 1.010 183 M CB -1.304 31.233 32.600 -0.107 0.000 1.457 183 M HN 0.571 nan 8.290 nan 0.000 0.486 184 T N -1.399 113.139 114.554 -0.028 0.000 2.929 184 T HA -0.075 4.275 4.350 0.000 0.000 0.271 184 T C 1.395 176.077 174.700 -0.031 0.000 1.085 184 T CA 1.158 63.248 62.100 -0.016 0.000 1.125 184 T CB -0.366 68.474 68.868 -0.047 0.000 0.874 184 T HN 0.212 nan 8.240 nan 0.000 0.494 185 N N 1.594 120.266 118.700 -0.046 0.000 2.521 185 N HA 0.056 4.796 4.740 0.000 0.000 0.188 185 N C 0.350 175.830 175.510 -0.050 0.000 1.146 185 N CA 0.418 53.442 53.050 -0.044 0.000 0.893 185 N CB 0.025 38.484 38.487 -0.046 0.000 0.975 185 N HN 0.641 nan 8.380 nan 0.000 0.451 186 Q N 0.364 120.125 119.800 -0.066 0.000 2.965 186 Q HA 0.299 4.639 4.340 0.000 0.000 0.288 186 Q C -2.567 173.398 176.000 -0.058 0.000 0.974 186 Q CA -1.636 54.119 55.803 -0.080 0.000 0.849 186 Q CB 1.445 30.097 28.738 -0.144 0.000 1.280 186 Q HN 0.047 nan 8.270 nan 0.000 0.441 187 P HA -0.151 nan 4.420 nan 0.000 0.263 187 P C -0.797 176.519 177.300 0.026 0.000 1.168 187 P CA -0.156 62.957 63.100 0.022 0.000 0.759 187 P CB 0.475 32.199 31.700 0.039 0.000 0.782 188 L N 4.865 126.118 121.223 0.050 0.000 2.360 188 L HA 0.184 4.524 4.340 0.000 0.000 0.276 188 L C -0.218 176.738 176.870 0.142 0.000 1.121 188 L CA -0.513 54.342 54.840 0.025 0.000 0.845 188 L CB -0.099 41.887 42.059 -0.123 0.000 1.143 188 L HN 0.227 nan 8.230 nan 0.000 0.452 189 L N 6.268 127.567 121.223 0.126 0.000 2.559 189 L HA 0.309 4.649 4.340 0.000 0.000 0.274 189 L C 1.249 178.253 176.870 0.223 0.000 1.205 189 L CA 1.658 56.583 54.840 0.142 0.000 0.907 189 L CB 0.310 42.426 42.059 0.094 0.000 1.153 189 L HN 0.905 nan 8.230 nan 0.000 0.490 190 G N 3.215 112.101 108.800 0.143 0.000 2.176 190 G HA2 -0.339 3.621 3.960 0.000 0.000 0.253 190 G HA3 -0.339 3.621 3.960 0.000 0.000 0.253 190 G C 0.186 175.049 174.900 -0.061 0.000 0.979 190 G CA 0.387 45.511 45.100 0.040 0.000 0.641 190 G HN 0.600 nan 8.290 nan 0.000 0.530 191 Y N 1.348 121.641 120.300 -0.011 0.000 2.774 191 Y HA 0.365 4.915 4.550 0.000 0.000 0.305 191 Y C 2.233 178.160 175.900 0.045 0.000 1.067 191 Y CA 0.382 58.474 58.100 -0.013 0.000 1.304 191 Y CB 0.059 38.520 38.460 0.001 0.000 1.209 191 Y HN 0.174 nan 8.280 nan 0.000 0.543 192 T N 0.241 114.855 114.554 0.100 0.000 2.635 192 T HA -0.193 4.157 4.350 0.000 0.000 0.267 192 T C 2.032 176.737 174.700 0.009 0.000 1.040 192 T CA 1.610 63.749 62.100 0.064 0.000 1.156 192 T CB -0.010 68.882 68.868 0.041 0.000 0.863 192 T HN 0.264 nan 8.240 nan 0.000 0.430 193 I N 0.379 120.923 120.570 -0.043 0.000 2.226 193 I HA -0.129 4.041 4.170 0.000 0.000 0.245 193 I C 2.220 178.127 176.117 -0.351 0.000 1.100 193 I CA 1.398 62.572 61.300 -0.209 0.000 1.374 193 I CB -1.264 36.614 38.000 -0.203 0.000 1.057 193 I HN 0.319 nan 8.210 nan 0.000 0.413 194 Y N 2.154 122.302 120.300 -0.253 0.000 2.181 194 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 194 Y C 2.676 178.515 175.900 -0.103 0.000 1.146 194 Y CA 2.311 60.308 58.100 -0.172 0.000 1.164 194 Y CB -0.631 37.854 38.460 0.042 0.000 0.982 194 Y HN 0.072 nan 8.280 nan 0.000 0.515 195 T N 1.081 115.583 114.554 -0.086 0.000 2.821 195 T HA -0.188 4.162 4.350 0.000 0.000 0.267 195 T C 1.879 176.462 174.700 -0.196 0.000 1.046 195 T CA 1.868 63.876 62.100 -0.153 0.000 1.139 195 T CB -0.265 68.635 68.868 0.055 0.000 0.871 195 T HN 0.387 nan 8.240 nan 0.000 0.454 196 M N 0.800 120.305 119.600 -0.159 0.000 2.132 196 M HA -0.017 4.463 4.480 0.000 0.000 0.263 196 M C 2.817 179.061 176.300 -0.095 0.000 1.065 196 M CA 1.478 56.739 55.300 -0.066 0.000 1.122 196 M CB -0.409 32.234 32.600 0.073 0.000 1.365 196 M HN 0.296 nan 8.290 nan 0.000 0.411 197 A N 0.231 122.811 122.820 -0.400 0.000 1.902 197 A HA -0.151 4.169 4.320 0.000 0.000 0.217 197 A C 2.130 179.591 177.584 -0.205 0.000 1.181 197 A CA 1.466 53.318 52.037 -0.308 0.000 0.623 197 A CB -0.409 18.261 19.000 -0.551 0.000 0.818 197 A HN 0.249 nan 8.150 nan 0.000 0.443 198 K N -0.391 119.794 120.400 -0.357 0.000 2.148 198 K HA -0.077 4.243 4.320 0.000 0.000 0.204 198 K C 2.064 178.571 176.600 -0.154 0.000 1.050 198 K CA 1.173 57.285 56.287 -0.292 0.000 0.942 198 K CB -0.977 31.262 32.500 -0.435 0.000 0.724 198 K HN 0.480 nan 8.250 nan 0.000 0.446 199 G N 1.057 109.783 108.800 -0.124 0.000 2.402 199 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 199 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 199 G C 1.703 176.582 174.900 -0.035 0.000 1.162 199 G CA 1.065 46.127 45.100 -0.063 0.000 0.777 199 G HN 0.362 nan 8.290 nan 0.000 0.539 200 A N 0.464 123.281 122.820 -0.006 0.000 1.902 200 A HA 0.038 4.358 4.320 0.000 0.000 0.217 200 A C 2.337 179.911 177.584 -0.018 0.000 1.181 200 A CA 1.654 53.695 52.037 0.007 0.000 0.623 200 A CB -0.459 18.589 19.000 0.079 0.000 0.818 200 A HN 0.416 nan 8.150 nan 0.000 0.443 201 L N 0.183 121.388 121.223 -0.030 0.000 2.083 201 L HA -0.148 4.192 4.340 0.000 0.000 0.209 201 L C 2.120 178.968 176.870 -0.036 0.000 1.083 201 L CA 2.292 57.111 54.840 -0.034 0.000 0.752 201 L CB -0.639 41.389 42.059 -0.052 0.000 0.899 201 L HN 0.532 nan 8.230 nan 0.000 0.433 202 E N -0.950 119.224 120.200 -0.043 0.000 2.106 202 E HA -0.136 4.214 4.350 0.000 0.000 0.192 202 E C 2.089 178.671 176.600 -0.029 0.000 0.984 202 E CA 0.901 57.279 56.400 -0.036 0.000 0.806 202 E CB -0.466 29.211 29.700 -0.039 0.000 0.750 202 E HN 0.652 nan 8.360 nan 0.000 0.458 203 G N 1.363 110.146 108.800 -0.029 0.000 2.408 203 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 203 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 203 G C 1.558 176.446 174.900 -0.021 0.000 1.150 203 G CA 0.465 45.549 45.100 -0.027 0.000 0.776 203 G HN 0.153 nan 8.290 nan 0.000 0.542 204 L N 1.045 122.258 121.223 -0.017 0.000 2.056 204 L HA 0.036 4.376 4.340 0.000 0.000 0.207 204 L C 2.797 179.663 176.870 -0.006 0.000 1.078 204 L CA 2.504 57.346 54.840 0.003 0.000 0.749 204 L CB -1.037 41.032 42.059 0.017 0.000 0.901 204 L HN 0.152 nan 8.230 nan 0.000 0.433 205 T N -0.072 114.471 114.554 -0.020 0.000 2.684 205 T HA -0.201 4.149 4.350 0.000 0.000 0.267 205 T C 1.996 176.682 174.700 -0.024 0.000 1.036 205 T CA 1.955 64.039 62.100 -0.027 0.000 1.148 205 T CB -0.225 68.625 68.868 -0.030 0.000 0.863 205 T HN 0.391 nan 8.240 nan 0.000 0.436 206 R N 0.570 121.058 120.500 -0.020 0.000 2.073 206 R HA 0.028 4.368 4.340 0.000 0.000 0.229 206 R C 2.973 179.264 176.300 -0.014 0.000 1.120 206 R CA 1.307 57.396 56.100 -0.019 0.000 0.967 206 R CB -0.513 29.776 30.300 -0.018 0.000 0.862 206 R HN 0.248 nan 8.270 nan 0.000 0.436 207 S N 0.523 116.217 115.700 -0.009 0.000 2.355 207 S HA -0.107 4.363 4.470 0.000 0.000 0.222 207 S C 2.051 176.654 174.600 0.005 0.000 1.031 207 S CA 1.232 59.432 58.200 -0.000 0.000 0.993 207 S CB -0.101 63.102 63.200 0.006 0.000 0.859 207 S HN 0.435 nan 8.310 nan 0.000 0.453 208 A N 1.166 123.988 122.820 0.004 0.000 1.930 208 A HA 0.255 4.575 4.320 0.000 0.000 0.217 208 A C 2.399 179.974 177.584 -0.014 0.000 1.175 208 A CA 1.696 53.730 52.037 -0.004 0.000 0.627 208 A CB -1.216 17.772 19.000 -0.020 0.000 0.815 208 A HN 0.697 nan 8.150 nan 0.000 0.443 209 A N -0.405 122.402 122.820 -0.021 0.000 1.908 209 A HA -0.065 4.255 4.320 0.000 0.000 0.218 209 A C 2.139 179.710 177.584 -0.022 0.000 1.181 209 A CA 1.771 53.792 52.037 -0.026 0.000 0.627 209 A CB -0.590 18.390 19.000 -0.033 0.000 0.818 209 A HN 0.627 nan 8.150 nan 0.000 0.445 210 L N -0.311 120.901 121.223 -0.017 0.000 2.027 210 L HA -0.083 4.257 4.340 0.000 0.000 0.206 210 L C 2.277 179.144 176.870 -0.005 0.000 1.074 210 L CA 2.539 57.370 54.840 -0.014 0.000 0.745 210 L CB -0.486 41.567 42.059 -0.011 0.000 0.898 210 L HN 0.565 nan 8.230 nan 0.000 0.433 211 E N -0.915 119.286 120.200 0.002 0.000 2.208 211 E HA -0.128 4.222 4.350 0.000 0.000 0.193 211 E C 1.940 178.547 176.600 0.012 0.000 0.988 211 E CA 0.732 57.138 56.400 0.010 0.000 0.828 211 E CB 0.014 29.726 29.700 0.019 0.000 0.763 211 E HN 0.549 nan 8.360 nan 0.000 0.478 212 L N -0.335 120.893 121.223 0.008 0.000 2.585 212 L HA 0.220 4.561 4.340 0.000 0.000 0.226 212 L C 2.276 179.156 176.870 0.016 0.000 1.113 212 L CA 0.204 55.053 54.840 0.015 0.000 0.876 212 L CB 0.008 42.076 42.059 0.016 0.000 1.072 212 L HN 0.105 nan 8.230 nan 0.000 0.468 213 A N 1.506 124.329 122.820 0.005 0.000 1.948 213 A HA -0.145 4.175 4.320 0.000 0.000 0.220 213 A C -0.058 177.534 177.584 0.013 0.000 1.177 213 A CA 1.686 53.722 52.037 -0.000 0.000 0.636 213 A CB -1.581 17.408 19.000 -0.019 0.000 0.815 213 A HN 0.279 nan 8.150 nan 0.000 0.449 214 P HA -0.080 nan 4.420 nan 0.000 0.220 214 P C 0.956 178.275 177.300 0.032 0.000 1.148 214 P CA 0.772 63.885 63.100 0.021 0.000 0.803 214 P CB -0.054 31.656 31.700 0.017 0.000 0.782 215 L N -1.221 120.022 121.223 0.033 0.000 2.611 215 L HA 0.110 4.450 4.340 0.000 0.000 0.229 215 L C 0.459 177.380 176.870 0.085 0.000 1.137 215 L CA 0.237 55.100 54.840 0.039 0.000 0.901 215 L CB -0.673 41.385 42.059 -0.002 0.000 1.098 215 L HN 0.014 nan 8.230 nan 0.000 0.456 216 Q N -0.041 119.809 119.800 0.084 0.000 2.494 216 Q HA -0.206 4.134 4.340 0.000 0.000 0.272 216 Q C -0.097 176.006 176.000 0.171 0.000 1.145 216 Q CA 0.692 56.564 55.803 0.115 0.000 0.943 216 Q CB -1.715 27.108 28.738 0.141 0.000 1.338 216 Q HN 0.505 nan 8.270 nan 0.000 0.492 217 I N 1.580 122.228 120.570 0.130 0.000 2.304 217 I HA 0.217 4.387 4.170 0.000 0.000 0.291 217 I C 0.670 176.834 176.117 0.079 0.000 1.018 217 I CA -0.224 61.174 61.300 0.163 0.000 1.260 217 I CB 0.786 38.862 38.000 0.127 0.000 1.390 217 I HN 0.012 nan 8.210 nan 0.000 0.475 218 R N 5.105 125.648 120.500 0.072 0.000 2.410 218 R HA 0.647 4.987 4.340 0.000 0.000 0.288 218 R C -1.032 175.252 176.300 -0.026 0.000 1.051 218 R CA -0.661 55.444 56.100 0.008 0.000 1.021 218 R CB 1.699 31.999 30.300 0.000 0.000 1.032 218 R HN 0.336 nan 8.270 nan 0.000 0.481 219 V N 3.312 123.201 119.914 -0.042 0.000 2.482 219 V HA 0.364 4.484 4.120 0.000 0.000 0.295 219 V C -0.555 175.510 176.094 -0.048 0.000 1.026 219 V CA -0.929 61.334 62.300 -0.062 0.000 0.856 219 V CB 1.519 33.304 31.823 -0.064 0.000 1.001 219 V HN 0.796 nan 8.190 nan 0.000 0.424 220 N N 2.108 120.780 118.700 -0.047 0.000 2.571 220 N HA 0.737 5.477 4.740 0.000 0.000 0.273 220 N C -0.330 175.162 175.510 -0.030 0.000 1.340 220 N CA -0.396 52.635 53.050 -0.031 0.000 0.789 220 N CB 2.908 41.384 38.487 -0.018 0.000 1.514 220 N HN 0.802 nan 8.380 nan 0.000 0.499 221 G N -0.492 108.298 108.800 -0.018 0.000 2.481 221 G HA2 0.604 4.564 3.960 0.000 0.000 0.315 221 G HA3 0.604 4.564 3.960 0.000 0.000 0.315 221 G C -1.230 173.668 174.900 -0.004 0.000 1.231 221 G CA -0.343 44.746 45.100 -0.017 0.000 0.968 221 G HN 0.251 nan 8.290 nan 0.000 0.482 222 V N 0.474 120.386 119.914 -0.003 0.000 2.483 222 V HA 0.735 4.855 4.120 0.000 0.000 0.297 222 V C 0.425 176.520 176.094 0.001 0.000 1.027 222 V CA -0.488 61.816 62.300 0.008 0.000 0.855 222 V CB 1.834 33.666 31.823 0.015 0.000 0.995 222 V HN 1.030 nan 8.190 nan 0.000 0.424 223 G N 5.880 114.681 108.800 0.002 0.000 2.671 223 G HA2 0.663 4.623 3.960 0.000 0.000 0.318 223 G HA3 0.663 4.623 3.960 0.000 0.000 0.318 223 G C -2.997 171.906 174.900 0.004 0.000 1.250 223 G CA -1.447 43.651 45.100 -0.002 0.000 1.028 223 G HN 0.479 nan 8.290 nan 0.000 0.501 224 P HA 0.242 nan 4.420 nan 0.000 0.274 224 P C 0.890 178.199 177.300 0.015 0.000 1.246 224 P CA -0.044 63.061 63.100 0.008 0.000 0.795 224 P CB 1.743 33.440 31.700 -0.004 0.000 1.006 225 G N 0.595 109.418 108.800 0.037 0.000 2.543 225 G HA2 0.290 4.250 3.960 0.000 0.000 0.221 225 G HA3 0.290 4.250 3.960 0.000 0.000 0.221 225 G C -0.563 174.374 174.900 0.063 0.000 1.902 225 G CA -0.131 45.025 45.100 0.094 0.000 0.838 225 G HN 0.359 nan 8.290 nan 0.000 0.650 226 L N 1.508 122.747 121.223 0.026 0.000 2.325 226 L HA 0.599 4.939 4.340 0.000 0.000 0.281 226 L C -0.974 175.881 176.870 -0.025 0.000 1.004 226 L CA -0.414 54.408 54.840 -0.031 0.000 0.823 226 L CB 2.286 44.278 42.059 -0.112 0.000 1.236 226 L HN 0.126 nan 8.230 nan 0.000 0.415 227 S N 1.076 116.768 115.700 -0.014 0.000 2.571 227 S HA 0.356 4.826 4.470 0.000 0.000 0.284 227 S C 0.004 174.623 174.600 0.031 0.000 1.128 227 S CA -0.770 57.435 58.200 0.008 0.000 0.970 227 S CB 2.141 65.344 63.200 0.005 0.000 1.039 227 S HN 0.630 nan 8.310 nan 0.000 0.485 228 V N 0.043 119.993 119.914 0.059 0.000 5.746 228 V HA -0.198 3.922 4.120 0.000 0.000 0.220 228 V C 0.005 176.175 176.094 0.126 0.000 0.688 228 V CA 0.034 62.391 62.300 0.095 0.000 0.550 228 V CB -2.202 29.659 31.823 0.063 0.000 0.219 228 V HN 0.756 nan 8.190 nan 0.000 0.512 229 L N 2.877 124.210 121.223 0.183 0.000 2.559 229 L HA 0.371 4.711 4.340 0.000 0.000 0.274 229 L C 0.729 177.792 176.870 0.321 0.000 1.205 229 L CA 0.432 55.412 54.840 0.233 0.000 0.907 229 L CB 1.008 43.200 42.059 0.220 0.000 1.153 229 L HN 0.426 nan 8.230 nan 0.000 0.490 230 V N 5.782 125.826 119.914 0.215 0.000 2.509 230 V HA -0.011 4.109 4.120 0.000 0.000 0.297 230 V C 0.544 176.763 176.094 0.208 0.000 1.014 230 V CA 0.401 62.804 62.300 0.171 0.000 1.127 230 V CB 0.056 31.977 31.823 0.164 0.000 0.925 230 V HN 0.933 nan 8.190 nan 0.000 0.480 231 D N 3.198 123.613 120.400 0.023 0.000 2.615 231 D HA 0.005 4.645 4.640 0.000 0.000 0.236 231 D C 0.382 176.607 176.300 -0.124 0.000 1.233 231 D CA -0.486 53.401 54.000 -0.188 0.000 0.829 231 D CB 0.047 40.324 40.800 -0.873 0.000 1.024 231 D HN 0.662 nan 8.370 nan 0.000 0.490 232 D N 1.270 121.668 120.400 -0.004 0.000 2.934 232 D HA 0.087 4.727 4.640 0.000 0.000 0.237 232 D C 0.556 176.868 176.300 0.020 0.000 1.158 232 D CA -0.270 53.728 54.000 -0.003 0.000 0.971 232 D CB -0.494 40.322 40.800 0.027 0.000 1.123 232 D HN 0.485 nan 8.370 nan 0.000 0.467 233 M N -2.950 116.652 119.600 0.002 0.000 2.833 233 M HA 0.543 5.023 4.480 0.000 0.000 0.270 233 M C -3.168 173.135 176.300 0.005 0.000 1.209 233 M CA -1.918 53.397 55.300 0.024 0.000 0.826 233 M CB 1.155 33.794 32.600 0.064 0.000 1.657 233 M HN -0.403 nan 8.290 nan 0.000 0.492 234 P HA 0.227 nan 4.420 nan 0.000 0.266 234 P C -2.235 175.085 177.300 0.033 0.000 1.195 234 P CA -0.552 62.552 63.100 0.008 0.000 0.768 234 P CB -0.140 31.565 31.700 0.008 0.000 0.838 235 P HA -0.279 nan 4.420 nan 0.000 0.216 235 P C 1.221 178.607 177.300 0.144 0.000 1.154 235 P CA 2.102 65.259 63.100 0.095 0.000 0.865 235 P CB -0.262 31.467 31.700 0.049 0.000 0.789 236 A N -0.953 121.908 122.820 0.068 0.000 1.972 236 A HA -0.146 4.174 4.320 0.000 0.000 0.219 236 A C 2.309 179.890 177.584 -0.004 0.000 1.169 236 A CA 1.721 53.781 52.037 0.038 0.000 0.635 236 A CB -1.594 17.417 19.000 0.019 0.000 0.810 236 A HN 0.070 nan 8.150 nan 0.000 0.446 237 V N -2.379 117.516 119.914 -0.032 0.000 2.379 237 V HA -0.201 3.919 4.120 0.000 0.000 0.245 237 V C 2.134 178.029 176.094 -0.332 0.000 1.044 237 V CA 1.646 63.834 62.300 -0.187 0.000 1.036 237 V CB -0.816 30.916 31.823 -0.150 0.000 0.664 237 V HN 0.886 nan 8.190 nan 0.000 0.453 238 W N 0.949 122.091 121.300 -0.265 0.000 2.381 238 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 238 W C 2.392 178.850 176.519 -0.101 0.000 1.205 238 W CA 1.558 58.799 57.345 -0.174 0.000 1.285 238 W CB 0.011 29.426 29.460 -0.075 0.000 1.133 238 W HN 0.088 nan 8.180 nan 0.000 0.521 239 E N 0.024 120.237 120.200 0.021 0.000 2.106 239 E HA -0.086 4.264 4.350 0.000 0.000 0.192 239 E C 2.352 178.842 176.600 -0.182 0.000 0.984 239 E CA 1.467 57.762 56.400 -0.174 0.000 0.806 239 E CB -0.942 28.772 29.700 0.023 0.000 0.750 239 E HN 0.403 nan 8.360 nan 0.000 0.458 240 G N -0.031 108.701 108.800 -0.114 0.000 2.421 240 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 240 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 240 G C 1.439 176.334 174.900 -0.009 0.000 1.171 240 G CA 1.100 46.167 45.100 -0.056 0.000 0.775 240 G HN 0.411 nan 8.290 nan 0.000 0.543 241 H N 0.364 119.352 119.070 -0.137 0.000 2.290 241 H HA -0.048 4.508 4.556 0.000 0.000 0.298 241 H C 3.035 178.172 175.328 -0.318 0.000 1.087 241 H CA 1.091 57.033 56.048 -0.176 0.000 1.291 241 H CB 0.079 29.761 29.762 -0.134 0.000 1.369 241 H HN 0.253 nan 8.280 nan 0.000 0.492 242 R N 0.649 120.961 120.500 -0.313 0.000 2.096 242 R HA -0.111 4.229 4.340 0.000 0.000 0.235 242 R C 2.661 178.777 176.300 -0.308 0.000 1.127 242 R CA 1.411 57.261 56.100 -0.417 0.000 0.968 242 R CB -0.239 29.691 30.300 -0.616 0.000 0.861 242 R HN 0.335 nan 8.270 nan 0.000 0.440 243 S N 0.821 116.383 115.700 -0.230 0.000 2.469 243 S HA -0.047 4.423 4.470 0.000 0.000 0.238 243 S C 1.504 176.024 174.600 -0.133 0.000 0.998 243 S CA 0.747 58.855 58.200 -0.152 0.000 0.957 243 S CB 0.032 63.172 63.200 -0.100 0.000 0.764 243 S HN 0.107 nan 8.310 nan 0.000 0.514 244 K N 1.266 121.563 120.400 -0.171 0.000 2.366 244 K HA 0.236 4.556 4.320 0.000 0.000 0.198 244 K C 0.286 176.769 176.600 -0.194 0.000 1.044 244 K CA 0.085 56.292 56.287 -0.133 0.000 0.973 244 K CB -0.583 31.872 32.500 -0.074 0.000 0.767 244 K HN 0.351 nan 8.250 nan 0.000 0.475 245 V N 3.904 123.619 119.914 -0.332 0.000 2.446 245 V HA 0.003 4.123 4.120 0.000 0.000 0.276 245 V C -1.473 174.548 176.094 -0.121 0.000 1.030 245 V CA -0.814 61.327 62.300 -0.265 0.000 1.033 245 V CB 0.850 32.506 31.823 -0.279 0.000 0.993 245 V HN 0.031 nan 8.190 nan 0.000 0.477 246 P HA -0.116 nan 4.420 nan 0.000 0.215 246 P C 0.398 177.614 177.300 -0.140 0.000 1.157 246 P CA 0.669 63.726 63.100 -0.073 0.000 0.868 246 P CB 0.177 31.850 31.700 -0.045 0.000 0.788 247 L N -0.420 120.670 121.223 -0.222 0.000 2.315 247 L HA 0.150 4.490 4.340 0.000 0.000 0.283 247 L C -0.067 176.537 176.870 -0.443 0.000 1.089 247 L CA -0.215 54.340 54.840 -0.474 0.000 0.833 247 L CB -1.060 40.612 42.059 -0.644 0.000 1.170 247 L HN 0.157 nan 8.230 nan 0.000 0.442 248 Y N 2.197 122.471 120.300 -0.045 0.000 4.784 248 Y HA -0.371 4.179 4.550 0.000 0.000 0.278 248 Y C 1.166 177.021 175.900 -0.074 0.000 0.980 248 Y CA 0.747 58.816 58.100 -0.052 0.000 1.845 248 Y CB -2.322 36.109 38.460 -0.049 0.000 1.177 248 Y HN 0.734 nan 8.280 nan 0.000 0.460 249 Q N -0.483 119.324 119.800 0.012 0.000 2.468 249 Q HA -0.222 4.118 4.340 0.000 0.000 0.289 249 Q C 0.238 176.181 176.000 -0.095 0.000 1.299 249 Q CA 1.735 57.502 55.803 -0.060 0.000 0.838 249 Q CB -1.210 27.498 28.738 -0.050 0.000 1.195 249 Q HN 0.847 nan 8.270 nan 0.000 0.456 250 R N -1.449 119.003 120.500 -0.078 0.000 2.716 250 R HA 0.622 4.962 4.340 0.000 0.000 0.271 250 R C -1.336 174.894 176.300 -0.116 0.000 1.028 250 R CA -0.930 55.090 56.100 -0.135 0.000 0.883 250 R CB 1.016 31.274 30.300 -0.070 0.000 1.250 250 R HN -0.009 nan 8.270 nan 0.000 0.465 251 D N 0.970 121.283 120.400 -0.145 0.000 2.371 251 D HA 0.098 4.738 4.640 0.000 0.000 0.242 251 D C -0.080 176.213 176.300 -0.012 0.000 1.218 251 D CA -0.356 53.592 54.000 -0.087 0.000 0.945 251 D CB 0.904 41.666 40.800 -0.063 0.000 1.137 251 D HN 0.618 nan 8.370 nan 0.000 0.464 252 S N -0.600 115.106 115.700 0.010 0.000 2.669 252 S HA 0.423 4.894 4.470 0.000 0.000 0.270 252 S C 0.387 175.004 174.600 0.028 0.000 1.225 252 S CA -0.714 57.505 58.200 0.032 0.000 0.991 252 S CB 0.800 64.023 63.200 0.039 0.000 0.987 252 S HN 0.683 nan 8.310 nan 0.000 0.552 253 S N 0.552 116.265 115.700 0.022 0.000 2.655 253 S HA 0.625 5.095 4.470 0.000 0.000 0.265 253 S C 1.306 175.920 174.600 0.023 0.000 1.240 253 S CA -0.450 57.763 58.200 0.021 0.000 0.986 253 S CB 0.514 63.718 63.200 0.007 0.000 0.985 253 S HN 1.273 nan 8.310 nan 0.000 0.562 254 A N 0.894 123.727 122.820 0.023 0.000 1.930 254 A HA 0.227 4.547 4.320 0.000 0.000 0.217 254 A C 2.338 179.934 177.584 0.021 0.000 1.175 254 A CA 1.535 53.586 52.037 0.023 0.000 0.627 254 A CB -1.641 17.373 19.000 0.023 0.000 0.815 254 A HN 1.306 nan 8.150 nan 0.000 0.443 255 A N -0.135 122.696 122.820 0.019 0.000 1.969 255 A HA -0.141 4.179 4.320 0.000 0.000 0.218 255 A C 1.824 179.421 177.584 0.022 0.000 1.169 255 A CA 1.543 53.592 52.037 0.020 0.000 0.635 255 A CB -0.480 18.529 19.000 0.015 0.000 0.810 255 A HN 0.629 nan 8.150 nan 0.000 0.445 256 E N -0.608 119.605 120.200 0.021 0.000 2.265 256 E HA -0.088 4.262 4.350 0.000 0.000 0.196 256 E C 1.719 178.338 176.600 0.032 0.000 0.996 256 E CA 1.077 57.494 56.400 0.028 0.000 0.832 256 E CB -0.064 29.657 29.700 0.035 0.000 0.756 256 E HN 0.463 nan 8.360 nan 0.000 0.491 257 V N 0.372 120.303 119.914 0.029 0.000 2.492 257 V HA -0.167 3.954 4.120 0.000 0.000 0.241 257 V C 2.365 178.478 176.094 0.031 0.000 1.041 257 V CA 1.508 63.825 62.300 0.029 0.000 1.057 257 V CB -0.018 31.819 31.823 0.023 0.000 0.711 257 V HN 0.327 nan 8.190 nan 0.000 0.468 258 S N 0.132 115.849 115.700 0.028 0.000 2.400 258 S HA -0.262 4.208 4.470 0.000 0.000 0.232 258 S C 1.588 176.212 174.600 0.040 0.000 1.025 258 S CA 1.724 59.941 58.200 0.028 0.000 0.993 258 S CB -0.578 62.637 63.200 0.024 0.000 0.808 258 S HN 0.562 nan 8.310 nan 0.000 0.478 259 D N 1.415 121.842 120.400 0.045 0.000 2.178 259 D HA -0.030 4.610 4.640 0.000 0.000 0.201 259 D C 2.039 178.396 176.300 0.095 0.000 0.980 259 D CA 0.966 55.003 54.000 0.062 0.000 0.842 259 D CB -0.382 40.446 40.800 0.046 0.000 0.948 259 D HN 0.393 nan 8.370 nan 0.000 0.472 260 V N 0.479 120.443 119.914 0.082 0.000 2.379 260 V HA -0.168 3.952 4.120 0.000 0.000 0.245 260 V C 2.655 178.829 176.094 0.133 0.000 1.044 260 V CA 0.786 63.158 62.300 0.120 0.000 1.036 260 V CB -0.360 31.510 31.823 0.078 0.000 0.664 260 V HN 0.049 nan 8.190 nan 0.000 0.453 261 V N -0.061 119.896 119.914 0.071 0.000 2.287 261 V HA -0.259 3.861 4.120 0.000 0.000 0.248 261 V C 2.314 178.421 176.094 0.023 0.000 1.053 261 V CA 1.996 64.317 62.300 0.034 0.000 1.027 261 V CB -0.570 31.256 31.823 0.004 0.000 0.646 261 V HN 0.396 nan 8.190 nan 0.000 0.447 262 I N -0.655 119.939 120.570 0.041 0.000 2.226 262 I HA -0.214 3.956 4.170 0.000 0.000 0.245 262 I C 2.156 178.317 176.117 0.073 0.000 1.100 262 I CA 1.495 62.814 61.300 0.032 0.000 1.374 262 I CB -0.789 37.245 38.000 0.056 0.000 1.057 262 I HN 0.333 nan 8.210 nan 0.000 0.413 263 F N 0.867 120.824 119.950 0.011 0.000 2.126 263 F HA -0.210 4.317 4.527 0.000 0.000 0.299 263 F C 2.210 178.024 175.800 0.023 0.000 1.096 263 F CA 1.664 59.677 58.000 0.021 0.000 1.255 263 F CB -0.447 38.565 39.000 0.020 0.000 0.997 263 F HN -0.045 nan 8.300 nan 0.000 0.479 264 L N -0.810 120.348 121.223 -0.108 0.000 2.191 264 L HA -0.262 4.078 4.340 0.000 0.000 0.212 264 L C 2.291 179.046 176.870 -0.192 0.000 1.103 264 L CA 0.921 55.645 54.840 -0.193 0.000 0.769 264 L CB -0.852 41.195 42.059 -0.020 0.000 0.908 264 L HN 0.275 nan 8.230 nan 0.000 0.438 265 C N -0.730 118.491 119.300 -0.131 0.000 2.539 265 C HA 0.034 4.494 4.460 0.000 0.000 0.268 265 C C 1.860 176.816 174.990 -0.057 0.000 1.395 265 C CA -0.223 58.747 59.018 -0.080 0.000 1.757 265 C CB -1.043 26.640 27.740 -0.093 0.000 1.851 265 C HN 0.554 nan 8.230 nan 0.000 0.545 266 S N 1.236 116.847 115.700 -0.147 0.000 2.603 266 S HA 0.170 4.640 4.470 0.000 0.000 0.268 266 S C 1.194 175.707 174.600 -0.145 0.000 1.317 266 S CA 0.353 58.484 58.200 -0.114 0.000 1.012 266 S CB 0.920 64.041 63.200 -0.132 0.000 0.926 266 S HN 0.567 nan 8.310 nan 0.000 0.539 267 S N 1.504 117.161 115.700 -0.072 0.000 2.442 267 S HA -0.092 4.378 4.470 0.000 0.000 0.236 267 S C 1.341 175.903 174.600 -0.063 0.000 1.007 267 S CA 0.661 58.828 58.200 -0.055 0.000 0.965 267 S CB -0.561 62.622 63.200 -0.029 0.000 0.773 267 S HN 0.791 nan 8.310 nan 0.000 0.504 268 K N 1.218 121.564 120.400 -0.090 0.000 2.365 268 K HA 0.199 4.519 4.320 0.000 0.000 0.199 268 K C 1.535 178.068 176.600 -0.112 0.000 1.045 268 K CA 0.820 57.082 56.287 -0.041 0.000 0.962 268 K CB -0.201 32.346 32.500 0.078 0.000 0.759 268 K HN 0.516 nan 8.250 nan 0.000 0.469 269 A N 1.764 124.394 122.820 -0.317 0.000 2.462 269 A HA 0.010 4.331 4.320 0.000 0.000 0.261 269 A C 1.449 178.980 177.584 -0.088 0.000 1.323 269 A CA -0.199 51.664 52.037 -0.290 0.000 0.913 269 A CB -0.298 18.334 19.000 -0.613 0.000 1.028 269 A HN 0.289 nan 8.150 nan 0.000 0.511 270 K N -1.756 118.629 120.400 -0.024 0.000 2.442 270 K HA -0.116 4.204 4.320 0.000 0.000 0.198 270 K C 1.061 177.716 176.600 0.091 0.000 1.042 270 K CA 1.245 57.549 56.287 0.028 0.000 0.958 270 K CB -0.362 32.161 32.500 0.039 0.000 0.766 270 K HN 0.401 nan 8.250 nan 0.000 0.474 271 Y N 1.557 121.854 120.300 -0.004 0.000 2.457 271 Y HA 0.345 4.895 4.550 0.000 0.000 0.263 271 Y C -0.047 175.861 175.900 0.013 0.000 1.164 271 Y CA -0.940 57.167 58.100 0.011 0.000 1.274 271 Y CB 0.496 38.967 38.460 0.019 0.000 1.097 271 Y HN -0.089 nan 8.280 nan 0.000 0.523 272 I N 0.951 121.546 120.570 0.040 0.000 2.312 272 I HA 0.246 4.417 4.170 0.000 0.000 0.291 272 I C 0.133 176.223 176.117 -0.045 0.000 1.031 272 I CA -0.040 61.265 61.300 0.008 0.000 1.293 272 I CB 1.157 39.183 38.000 0.044 0.000 1.403 272 I HN -0.068 nan 8.210 nan 0.000 0.484 273 T N 3.392 117.906 114.554 -0.067 0.000 2.889 273 T HA 0.532 4.882 4.350 0.000 0.000 0.315 273 T C 0.384 175.055 174.700 -0.048 0.000 1.291 273 T CA 0.296 62.359 62.100 -0.061 0.000 1.028 273 T CB 1.551 70.370 68.868 -0.081 0.000 1.235 273 T HN 0.934 nan 8.240 nan 0.000 0.491 274 G N 2.078 110.856 108.800 -0.037 0.000 2.179 274 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 274 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 274 G C 0.199 175.088 174.900 -0.020 0.000 1.010 274 G CA 1.010 46.092 45.100 -0.030 0.000 0.736 274 G HN 1.464 nan 8.290 nan 0.000 0.513 275 T N -2.693 111.853 114.554 -0.013 0.000 2.887 275 T HA 0.617 4.967 4.350 0.000 0.000 0.288 275 T C -0.043 174.657 174.700 -0.000 0.000 1.021 275 T CA -0.350 61.749 62.100 -0.002 0.000 1.000 275 T CB 2.389 71.264 68.868 0.012 0.000 1.034 275 T HN 0.598 nan 8.240 nan 0.000 0.467 276 C N 3.158 122.458 119.300 -0.000 0.000 2.303 276 C HA 0.698 5.158 4.460 0.000 0.000 0.326 276 C C 0.065 175.060 174.990 0.009 0.000 1.285 276 C CA -0.650 58.367 59.018 -0.001 0.000 1.675 276 C CB 0.344 28.078 27.740 -0.011 0.000 2.289 276 C HN 0.810 nan 8.230 nan 0.000 0.512 277 V N 4.945 124.869 119.914 0.017 0.000 2.347 277 V HA 0.279 4.399 4.120 0.000 0.000 0.280 277 V C 0.182 176.286 176.094 0.017 0.000 1.021 277 V CA -0.513 61.802 62.300 0.025 0.000 0.847 277 V CB 0.974 32.826 31.823 0.047 0.000 0.990 277 V HN 0.784 nan 8.190 nan 0.000 0.444 278 K N 3.295 123.701 120.400 0.011 0.000 2.298 278 K HA 0.493 4.813 4.320 0.000 0.000 0.280 278 K C -0.662 175.946 176.600 0.014 0.000 1.032 278 K CA -0.270 56.021 56.287 0.008 0.000 0.958 278 K CB 1.461 33.962 32.500 0.001 0.000 0.978 278 K HN 0.462 nan 8.250 nan 0.000 0.472 279 V N 4.117 124.042 119.914 0.018 0.000 2.383 279 V HA 0.049 4.169 4.120 0.000 0.000 0.261 279 V C -0.472 175.638 176.094 0.028 0.000 0.987 279 V CA -0.507 61.807 62.300 0.023 0.000 0.853 279 V CB 0.494 32.333 31.823 0.027 0.000 1.095 279 V HN 0.904 nan 8.190 nan 0.000 0.461 280 D N 1.269 121.686 120.400 0.029 0.000 2.556 280 D HA 0.163 4.803 4.640 0.000 0.000 0.237 280 D C 1.353 177.678 176.300 0.043 0.000 1.296 280 D CA 0.344 54.374 54.000 0.051 0.000 0.807 280 D CB 0.639 41.483 40.800 0.073 0.000 1.084 280 D HN 0.598 nan 8.370 nan 0.000 0.510 281 G N 0.576 109.378 108.800 0.002 0.000 2.258 281 G HA2 -0.091 3.869 3.960 0.000 0.000 0.274 281 G HA3 -0.091 3.869 3.960 0.000 0.000 0.274 281 G C 1.261 176.131 174.900 -0.050 0.000 1.021 281 G CA 0.760 45.825 45.100 -0.058 0.000 0.798 281 G HN 1.455 nan 8.290 nan 0.000 0.507 282 G N -2.008 106.789 108.800 -0.005 0.000 2.159 282 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 282 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 282 G C 0.906 175.854 174.900 0.081 0.000 0.977 282 G CA 1.106 46.211 45.100 0.008 0.000 0.652 282 G HN 1.345 nan 8.290 nan 0.000 0.531 283 Y N 2.572 122.837 120.300 -0.059 0.000 2.274 283 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 283 Y C 2.787 178.659 175.900 -0.047 0.000 1.145 283 Y CA 2.032 60.099 58.100 -0.055 0.000 1.203 283 Y CB -0.501 37.925 38.460 -0.057 0.000 0.984 283 Y HN 0.606 nan 8.280 nan 0.000 0.533 284 S N -0.769 114.895 115.700 -0.061 0.000 2.507 284 S HA -0.091 4.379 4.470 0.000 0.000 0.235 284 S C 1.723 176.263 174.600 -0.100 0.000 0.988 284 S CA 0.962 59.075 58.200 -0.144 0.000 0.944 284 S CB -0.835 62.313 63.200 -0.086 0.000 0.762 284 S HN 0.478 nan 8.310 nan 0.000 0.526 285 L N 2.092 123.285 121.223 -0.049 0.000 2.554 285 L HA 0.136 4.476 4.340 0.000 0.000 0.226 285 L C 1.416 178.267 176.870 -0.032 0.000 1.137 285 L CA 0.353 55.173 54.840 -0.034 0.000 0.863 285 L CB -0.899 41.149 42.059 -0.017 0.000 0.985 285 L HN 0.443 nan 8.230 nan 0.000 0.451 286 T N -0.655 113.875 114.554 -0.040 0.000 2.874 286 T HA 0.552 4.902 4.350 0.000 0.000 0.281 286 T C 0.018 174.685 174.700 -0.056 0.000 0.994 286 T CA -0.778 61.310 62.100 -0.020 0.000 1.015 286 T CB 1.731 70.631 68.868 0.054 0.000 1.028 286 T HN 0.320 nan 8.240 nan 0.000 0.523 287 R N 0.051 120.534 120.500 -0.028 0.000 2.836 287 R HA 0.798 5.138 4.340 0.000 0.000 0.269 287 R C -0.377 175.915 176.300 -0.013 0.000 1.010 287 R CA -1.278 54.802 56.100 -0.032 0.000 0.930 287 R CB 1.231 31.517 30.300 -0.024 0.000 1.218 287 R HN 0.781 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.812 122.820 -0.013 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.038 52.037 0.002 0.000 0.836 288 A CB 0.000 19.000 19.000 0.001 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486