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 3jrr_1_B DATA FIRST_RESID 4 DATA SEQUENCE MSSFLHIGDI VSLYAEGSVN GFISTLGLVD DRCVVEPAAG DLDNPPKKFR DATA SEQUENCE DCLFKVCPMN RYSAQKQYWK AKQTKXXKEK IADVVLLQKL QHAAQMEQKQ DATA SEQUENCE NDTENKKVHG DVVKYGSVIQ LLHMKSNKYL TVNKRLPALL EKNAMRVTLD DATA SEQUENCE ATGNEGSWLF IQPFWKLRSN GDNVVVGDKV ILNPVNAGQP LHASNYELSD DATA SEQUENCE NAGCKEVNSV NCNTSWKINL F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.273 176.300 -0.045 0.000 1.140 4 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 4 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 5 S N 0.551 116.196 115.700 -0.091 0.000 2.552 5 S HA 0.823 5.293 4.470 0.000 0.000 0.272 5 S C -1.428 173.026 174.600 -0.244 0.000 1.150 5 S CA -0.775 57.348 58.200 -0.128 0.000 0.849 5 S CB 2.226 65.350 63.200 -0.126 0.000 1.113 5 S HN 0.764 nan 8.310 nan 0.000 0.458 6 S N 0.667 116.245 115.700 -0.202 0.000 2.536 6 S HA 0.840 5.310 4.470 0.000 0.000 0.298 6 S C -1.390 173.100 174.600 -0.182 0.000 1.083 6 S CA -0.625 57.456 58.200 -0.199 0.000 0.995 6 S CB 0.368 63.560 63.200 -0.014 0.000 1.058 6 S HN 0.497 nan 8.310 nan 0.000 0.488 7 F N 2.112 122.101 119.950 0.066 0.000 2.403 7 F HA 0.564 5.091 4.527 0.000 0.000 0.326 7 F C 0.226 175.899 175.800 -0.213 0.000 1.081 7 F CA -1.112 56.832 58.000 -0.093 0.000 1.041 7 F CB 0.718 39.596 39.000 -0.202 0.000 1.234 7 F HN 0.410 nan 8.300 nan 0.000 0.503 8 L N 2.167 123.365 121.223 -0.042 0.000 2.326 8 L HA 0.381 4.721 4.340 0.000 0.000 0.278 8 L C -0.923 175.754 176.870 -0.321 0.000 1.092 8 L CA 0.028 54.818 54.840 -0.083 0.000 0.810 8 L CB 0.182 42.210 42.059 -0.051 0.000 1.153 8 L HN 0.537 nan 8.230 nan 0.000 0.439 9 H N 3.872 122.960 119.070 0.031 0.000 2.747 9 H HA 0.508 5.064 4.556 0.000 0.000 0.371 9 H C -0.531 174.770 175.328 -0.045 0.000 1.161 9 H CA -1.009 55.029 56.048 -0.017 0.000 1.167 9 H CB 1.331 31.073 29.762 -0.032 0.000 1.732 9 H HN 0.392 nan 8.280 nan 0.000 0.544 10 I N 1.894 122.494 120.570 0.049 0.000 2.683 10 I HA 0.069 4.240 4.170 0.000 0.000 0.286 10 I C 1.506 177.591 176.117 -0.055 0.000 1.175 10 I CA 1.418 62.720 61.300 0.005 0.000 1.429 10 I CB 0.040 38.038 38.000 -0.003 0.000 1.371 10 I HN 1.100 nan 8.210 nan 0.000 0.569 11 G N 5.166 113.981 108.800 0.026 0.000 2.213 11 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 11 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 11 G C 0.137 175.084 174.900 0.078 0.000 0.992 11 G CA -0.360 44.778 45.100 0.064 0.000 0.632 11 G HN 0.527 nan 8.290 nan 0.000 0.511 12 D N 0.472 120.914 120.400 0.070 0.000 2.382 12 D HA 0.477 5.117 4.640 0.000 0.000 0.240 12 D C 0.864 177.223 176.300 0.099 0.000 1.146 12 D CA 0.251 54.309 54.000 0.098 0.000 0.897 12 D CB 0.833 41.709 40.800 0.126 0.000 1.197 12 D HN 0.339 nan 8.370 nan 0.000 0.432 13 I N 1.763 122.394 120.570 0.102 0.000 2.339 13 I HA 0.277 4.447 4.170 0.000 0.000 0.290 13 I C 0.140 176.332 176.117 0.124 0.000 0.994 13 I CA -0.747 60.598 61.300 0.075 0.000 1.191 13 I CB 1.229 39.240 38.000 0.018 0.000 1.343 13 I HN 0.076 nan 8.210 nan 0.000 0.458 14 V N 2.496 122.491 119.914 0.136 0.000 3.160 14 V HA 0.784 4.904 4.120 0.000 0.000 0.310 14 V C -0.270 175.959 176.094 0.224 0.000 1.181 14 V CA -0.660 61.757 62.300 0.194 0.000 1.047 14 V CB 1.873 33.806 31.823 0.183 0.000 1.068 14 V HN 0.729 nan 8.190 nan 0.000 0.441 15 S N 1.612 117.490 115.700 0.297 0.000 2.578 15 S HA 0.862 5.332 4.470 0.000 0.000 0.301 15 S C -0.807 174.063 174.600 0.451 0.000 1.091 15 S CA -0.827 57.585 58.200 0.355 0.000 1.032 15 S CB 1.422 64.882 63.200 0.435 0.000 1.064 15 S HN 0.908 nan 8.310 nan 0.000 0.508 16 L N 2.570 124.096 121.223 0.506 0.000 2.342 16 L HA 0.427 4.767 4.340 0.000 0.000 0.276 16 L C -1.402 175.837 176.870 0.615 0.000 0.997 16 L CA -0.735 54.383 54.840 0.464 0.000 0.838 16 L CB 1.056 43.225 42.059 0.184 0.000 1.224 16 L HN 0.778 nan 8.230 nan 0.000 0.416 17 Y N 3.229 123.709 120.300 0.299 0.000 2.404 17 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 17 Y C 0.367 176.157 175.900 -0.184 0.000 0.970 17 Y CA -0.663 57.378 58.100 -0.098 0.000 1.180 17 Y CB 1.183 39.456 38.460 -0.312 0.000 1.138 17 Y HN 0.644 nan 8.280 nan 0.000 0.510 18 A N 5.121 127.467 122.820 -0.789 0.000 2.316 18 A HA 0.518 4.838 4.320 0.000 0.000 0.284 18 A C -0.569 176.456 177.584 -0.931 0.000 1.115 18 A CA -0.564 50.781 52.037 -1.154 0.000 0.812 18 A CB 0.346 18.462 19.000 -1.473 0.000 1.064 18 A HN 0.841 nan 8.150 nan 0.000 0.489 19 E N 1.120 120.869 120.200 -0.750 0.000 2.580 19 E HA 0.462 4.812 4.350 0.000 0.000 0.248 19 E C 0.248 176.605 176.600 -0.404 0.000 1.018 19 E CA -0.167 55.961 56.400 -0.453 0.000 0.775 19 E CB 1.420 30.951 29.700 -0.283 0.000 1.378 19 E HN 0.883 nan 8.360 nan 0.000 0.401 20 G N 0.056 108.648 108.800 -0.346 0.000 3.354 20 G HA2 0.043 4.003 3.960 0.000 0.000 0.174 20 G HA3 0.043 4.003 3.960 0.000 0.000 0.174 20 G C 0.684 175.514 174.900 -0.116 0.000 1.140 20 G CA -0.251 44.726 45.100 -0.206 0.000 0.897 20 G HN 0.234 nan 8.290 nan 0.000 0.685 21 S N -0.715 114.941 115.700 -0.073 0.000 2.442 21 S HA 0.115 4.585 4.470 0.000 0.000 0.236 21 S C 0.911 175.457 174.600 -0.089 0.000 1.007 21 S CA 1.328 59.510 58.200 -0.030 0.000 0.965 21 S CB -0.512 62.698 63.200 0.016 0.000 0.773 21 S HN 1.221 nan 8.310 nan 0.000 0.504 22 V N -1.298 118.522 119.914 -0.158 0.000 3.181 22 V HA 0.687 4.807 4.120 0.000 0.000 0.308 22 V C -1.691 174.256 176.094 -0.246 0.000 1.214 22 V CA -1.426 60.779 62.300 -0.157 0.000 1.053 22 V CB 2.001 33.743 31.823 -0.134 0.000 1.069 22 V HN -0.068 nan 8.190 nan 0.000 0.441 23 N N 0.654 119.211 118.700 -0.239 0.000 2.314 23 N HA 0.915 5.655 4.740 0.000 0.000 0.304 23 N C -0.032 175.196 175.510 -0.469 0.000 1.073 23 N CA 0.435 53.244 53.050 -0.402 0.000 0.822 23 N CB 2.000 40.352 38.487 -0.226 0.000 1.280 23 N HN 1.572 nan 8.380 nan 0.000 0.489 24 G N 0.014 108.244 108.800 -0.950 0.000 2.336 24 G HA2 0.242 4.202 3.960 0.000 0.000 0.300 24 G HA3 0.242 4.202 3.960 0.000 0.000 0.300 24 G C -1.777 172.754 174.900 -0.616 0.000 1.375 24 G CA -0.946 43.762 45.100 -0.653 0.000 0.885 24 G HN 0.217 nan 8.290 nan 0.000 0.599 25 F N 0.215 120.210 119.950 0.075 0.000 2.389 25 F HA 0.562 5.089 4.527 0.000 0.000 0.337 25 F C 1.234 177.150 175.800 0.193 0.000 1.112 25 F CA -0.438 57.700 58.000 0.229 0.000 1.192 25 F CB 1.386 40.612 39.000 0.376 0.000 1.185 25 F HN 0.431 nan 8.300 nan 0.000 0.552 26 I N 2.938 123.791 120.570 0.472 0.000 2.441 26 I HA 0.352 4.522 4.170 0.000 0.000 0.287 26 I C -0.149 176.187 176.117 0.366 0.000 1.049 26 I CA 0.370 61.884 61.300 0.358 0.000 1.381 26 I CB 0.146 38.291 38.000 0.242 0.000 1.409 26 I HN 0.758 nan 8.210 nan 0.000 0.523 27 S N 4.194 120.037 115.700 0.239 0.000 2.840 27 S HA 0.728 5.198 4.470 0.000 0.000 0.307 27 S C -0.290 174.315 174.600 0.008 0.000 1.180 27 S CA -0.245 58.040 58.200 0.142 0.000 0.846 27 S CB 1.653 64.919 63.200 0.109 0.000 1.233 27 S HN 0.737 nan 8.310 nan 0.000 0.548 28 T N -1.864 112.622 114.554 -0.113 0.000 2.807 28 T HA 0.665 5.015 4.350 0.000 0.000 0.277 28 T C 0.071 174.722 174.700 -0.081 0.000 1.006 28 T CA -1.029 60.968 62.100 -0.172 0.000 1.006 28 T CB 0.638 69.259 68.868 -0.411 0.000 1.274 28 T HN 0.527 nan 8.240 nan 0.000 0.569 29 L N 0.516 121.695 121.223 -0.073 0.000 2.910 29 L HA 0.578 4.918 4.340 0.000 0.000 0.252 29 L C 1.113 177.962 176.870 -0.034 0.000 1.195 29 L CA -0.161 54.658 54.840 -0.036 0.000 1.003 29 L CB -0.256 41.788 42.059 -0.024 0.000 1.328 29 L HN 1.193 nan 8.230 nan 0.000 0.540 30 G N -0.529 108.242 108.800 -0.048 0.000 2.357 30 G HA2 -0.041 3.919 3.960 0.000 0.000 0.289 30 G HA3 -0.041 3.919 3.960 0.000 0.000 0.289 30 G C -0.216 174.664 174.900 -0.033 0.000 1.302 30 G CA -0.847 44.235 45.100 -0.030 0.000 0.936 30 G HN -0.090 nan 8.290 nan 0.000 0.513 31 L N -0.280 120.931 121.223 -0.020 0.000 2.418 31 L HA 0.229 4.569 4.340 0.000 0.000 0.218 31 L C 2.381 179.236 176.870 -0.024 0.000 1.125 31 L CA 0.986 55.815 54.840 -0.018 0.000 0.835 31 L CB 0.070 42.117 42.059 -0.019 0.000 0.953 31 L HN 0.379 nan 8.230 nan 0.000 0.454 32 V N -1.905 117.994 119.914 -0.026 0.000 2.911 32 V HA 0.104 4.224 4.120 0.000 0.000 0.237 32 V C 0.660 176.736 176.094 -0.030 0.000 1.156 32 V CA 0.079 62.364 62.300 -0.024 0.000 1.180 32 V CB 0.494 32.306 31.823 -0.018 0.000 0.932 32 V HN 0.233 nan 8.190 nan 0.000 0.483 33 D N 1.923 122.304 120.400 -0.032 0.000 2.487 33 D HA -0.054 4.586 4.640 0.000 0.000 0.243 33 D C 0.077 176.349 176.300 -0.047 0.000 1.154 33 D CA 0.693 54.673 54.000 -0.034 0.000 0.876 33 D CB 1.412 42.193 40.800 -0.031 0.000 1.161 33 D HN 0.706 nan 8.370 nan 0.000 0.478 34 D N 2.200 122.574 120.400 -0.042 0.000 2.325 34 D HA 0.003 4.643 4.640 0.000 0.000 0.225 34 D C 0.233 176.503 176.300 -0.050 0.000 1.096 34 D CA -0.192 53.779 54.000 -0.049 0.000 0.844 34 D CB -0.029 40.745 40.800 -0.043 0.000 0.925 34 D HN 0.141 nan 8.370 nan 0.000 0.513 35 R N -0.322 120.151 120.500 -0.045 0.000 2.410 35 R HA 0.492 4.832 4.340 0.000 0.000 0.288 35 R C -0.653 175.623 176.300 -0.040 0.000 1.051 35 R CA -0.556 55.523 56.100 -0.036 0.000 1.021 35 R CB 1.304 31.590 30.300 -0.024 0.000 1.032 35 R HN 0.122 nan 8.270 nan 0.000 0.481 36 C N 3.474 122.760 119.300 -0.023 0.000 2.355 36 C HA 0.666 5.127 4.460 0.000 0.000 0.332 36 C C 0.107 175.109 174.990 0.020 0.000 1.255 36 C CA -0.551 58.464 59.018 -0.005 0.000 1.792 36 C CB 0.807 28.547 27.740 0.001 0.000 2.300 36 C HN 0.684 nan 8.230 nan 0.000 0.515 37 V N 1.928 121.866 119.914 0.041 0.000 3.181 37 V HA 0.926 5.046 4.120 0.000 0.000 0.308 37 V C -1.106 175.040 176.094 0.086 0.000 1.214 37 V CA -0.602 61.730 62.300 0.053 0.000 1.053 37 V CB 1.736 33.582 31.823 0.037 0.000 1.069 37 V HN 0.496 nan 8.190 nan 0.000 0.441 38 V N 1.232 121.186 119.914 0.066 0.000 2.588 38 V HA 0.577 4.697 4.120 0.000 0.000 0.304 38 V C -0.417 175.706 176.094 0.048 0.000 1.042 38 V CA -0.193 62.146 62.300 0.064 0.000 0.877 38 V CB 1.538 33.357 31.823 -0.007 0.000 0.996 38 V HN 1.094 nan 8.190 nan 0.000 0.425 39 E N 7.108 127.357 120.200 0.082 0.000 2.376 39 E HA 0.344 4.694 4.350 0.000 0.000 0.236 39 E C -1.685 174.965 176.600 0.084 0.000 0.962 39 E CA -1.786 54.660 56.400 0.077 0.000 0.768 39 E CB 1.601 31.359 29.700 0.097 0.000 1.236 39 E HN 0.465 nan 8.360 nan 0.000 0.431 40 P HA -0.248 nan 4.420 nan 0.000 0.216 40 P C 1.007 178.348 177.300 0.069 0.000 1.154 40 P CA 1.419 64.535 63.100 0.027 0.000 0.865 40 P CB 0.252 31.942 31.700 -0.017 0.000 0.789 41 A N -0.036 122.822 122.820 0.063 0.000 2.066 41 A HA 0.119 4.439 4.320 0.000 0.000 0.218 41 A C 2.460 180.101 177.584 0.095 0.000 1.157 41 A CA 1.440 53.518 52.037 0.068 0.000 0.670 41 A CB -1.234 17.796 19.000 0.049 0.000 0.804 41 A HN 0.240 nan 8.150 nan 0.000 0.453 42 A N -0.844 122.050 122.820 0.123 0.000 1.902 42 A HA 0.389 4.709 4.320 0.000 0.000 0.217 42 A C 1.373 179.072 177.584 0.192 0.000 1.181 42 A CA 1.800 53.929 52.037 0.153 0.000 0.623 42 A CB -0.612 18.497 19.000 0.182 0.000 0.818 42 A HN 1.648 nan 8.150 nan 0.000 0.443 43 G N -1.858 107.091 108.800 0.249 0.000 2.338 43 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 43 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 43 G C -1.716 173.406 174.900 0.371 0.000 1.461 43 G CA -0.034 45.235 45.100 0.283 0.000 0.817 43 G HN 0.550 nan 8.290 nan 0.000 0.556 44 D N -1.525 119.049 120.400 0.290 0.000 2.801 44 D HA 0.509 5.149 4.640 0.000 0.000 0.277 44 D C 1.494 177.796 176.300 0.004 0.000 1.125 44 D CA -0.859 53.233 54.000 0.154 0.000 1.102 44 D CB 0.475 41.312 40.800 0.062 0.000 1.400 44 D HN 0.321 nan 8.370 nan 0.000 0.601 45 L N -0.411 120.570 121.223 -0.404 0.000 2.131 45 L HA -0.055 4.285 4.340 0.000 0.000 0.210 45 L C 1.077 177.890 176.870 -0.095 0.000 1.092 45 L CA 1.328 56.005 54.840 -0.272 0.000 0.759 45 L CB -0.422 41.378 42.059 -0.432 0.000 0.903 45 L HN 0.402 nan 8.230 nan 0.000 0.435 46 D N -0.605 119.747 120.400 -0.080 0.000 2.271 46 D HA 0.014 4.654 4.640 0.000 0.000 0.206 46 D C 0.354 176.639 176.300 -0.025 0.000 0.967 46 D CA 0.652 54.625 54.000 -0.046 0.000 0.867 46 D CB 0.185 40.964 40.800 -0.036 0.000 0.960 46 D HN 0.299 nan 8.370 nan 0.000 0.509 47 N N 2.031 120.734 118.700 0.004 0.000 2.623 47 N HA 0.202 4.942 4.740 0.000 0.000 0.256 47 N C -2.692 172.851 175.510 0.054 0.000 1.045 47 N CA -1.047 52.015 53.050 0.019 0.000 0.863 47 N CB 2.425 40.934 38.487 0.037 0.000 1.182 47 N HN 0.008 nan 8.380 nan 0.000 0.523 48 P HA 0.174 nan 4.420 nan 0.000 0.271 48 P C -2.366 174.948 177.300 0.023 0.000 1.220 48 P CA -0.690 62.341 63.100 -0.115 0.000 0.768 48 P CB 0.500 31.976 31.700 -0.374 0.000 0.848 49 P HA 0.171 nan 4.420 nan 0.000 0.272 49 P C -0.129 177.274 177.300 0.173 0.000 1.240 49 P CA -0.224 62.996 63.100 0.200 0.000 0.791 49 P CB 0.929 32.809 31.700 0.299 0.000 0.978 50 K N 0.791 121.272 120.400 0.134 0.000 2.319 50 K HA 0.058 4.378 4.320 0.000 0.000 0.265 50 K C 0.453 177.129 176.600 0.125 0.000 1.000 50 K CA -0.163 56.191 56.287 0.111 0.000 0.943 50 K CB 0.063 32.610 32.500 0.078 0.000 0.950 50 K HN 0.354 nan 8.250 nan 0.000 0.485 51 K N 1.412 121.878 120.400 0.110 0.000 3.148 51 K HA -0.234 4.086 4.320 0.000 0.000 0.267 51 K C 0.308 176.966 176.600 0.097 0.000 0.996 51 K CA 0.131 56.468 56.287 0.083 0.000 0.737 51 K CB -1.272 31.254 32.500 0.044 0.000 1.308 51 K HN 0.532 nan 8.250 nan 0.000 0.470 52 F N 1.299 121.246 119.950 -0.005 0.000 2.333 52 F HA -0.125 4.402 4.527 0.000 0.000 0.300 52 F C 1.978 177.725 175.800 -0.088 0.000 1.083 52 F CA 1.122 59.094 58.000 -0.045 0.000 1.395 52 F CB 0.133 39.126 39.000 -0.011 0.000 1.056 52 F HN 0.118 nan 8.300 nan 0.000 0.529 53 R N 0.069 120.518 120.500 -0.085 0.000 2.211 53 R HA -0.223 4.117 4.340 0.000 0.000 0.240 53 R C 1.411 177.490 176.300 -0.369 0.000 1.144 53 R CA 1.577 57.504 56.100 -0.288 0.000 0.992 53 R CB -1.262 28.938 30.300 -0.167 0.000 0.869 53 R HN 0.385 nan 8.270 nan 0.000 0.462 54 D N -0.918 119.327 120.400 -0.258 0.000 2.349 54 D HA -0.021 4.619 4.640 0.000 0.000 0.224 54 D C 0.491 176.696 176.300 -0.157 0.000 1.029 54 D CA 0.272 54.164 54.000 -0.179 0.000 0.879 54 D CB 0.127 40.899 40.800 -0.048 0.000 0.906 54 D HN 0.100 nan 8.370 nan 0.000 0.528 55 C N 0.162 119.223 119.300 -0.397 0.000 2.906 55 C HA 0.323 4.783 4.460 0.000 0.000 0.274 55 C C 0.586 175.400 174.990 -0.295 0.000 1.257 55 C CA -0.615 58.211 59.018 -0.321 0.000 1.695 55 C CB -1.137 26.193 27.740 -0.683 0.000 1.958 55 C HN 0.282 nan 8.230 nan 0.000 0.619 56 L N 0.985 121.908 121.223 -0.501 0.000 2.305 56 L HA 0.457 4.797 4.340 0.000 0.000 0.281 56 L C -0.623 175.937 176.870 -0.516 0.000 1.085 56 L CA 0.313 54.908 54.840 -0.407 0.000 0.813 56 L CB 0.445 42.193 42.059 -0.519 0.000 1.157 56 L HN 0.130 nan 8.230 nan 0.000 0.436 57 F N 1.785 121.653 119.950 -0.137 0.000 2.563 57 F HA 0.459 4.986 4.527 0.000 0.000 0.316 57 F C 0.115 175.880 175.800 -0.059 0.000 1.076 57 F CA -0.805 57.146 58.000 -0.081 0.000 0.921 57 F CB 2.055 41.044 39.000 -0.018 0.000 1.209 57 F HN 0.310 nan 8.300 nan 0.000 0.462 58 K N 1.918 122.391 120.400 0.122 0.000 2.185 58 K HA 0.617 4.937 4.320 0.000 0.000 0.269 58 K C -1.308 175.376 176.600 0.140 0.000 0.987 58 K CA -0.563 55.780 56.287 0.094 0.000 0.865 58 K CB 1.392 33.915 32.500 0.039 0.000 1.090 58 K HN 0.492 nan 8.250 nan 0.000 0.450 59 V N 4.984 124.967 119.914 0.116 0.000 2.470 59 V HA 0.117 4.237 4.120 0.000 0.000 0.276 59 V C -0.121 176.038 176.094 0.109 0.000 1.040 59 V CA -0.496 61.863 62.300 0.098 0.000 1.008 59 V CB 0.256 32.117 31.823 0.063 0.000 0.990 59 V HN 0.829 nan 8.190 nan 0.000 0.477 60 C N 6.603 125.981 119.300 0.129 0.000 2.719 60 C HA 0.661 5.121 4.460 0.000 0.000 0.327 60 C C -2.319 172.712 174.990 0.069 0.000 1.238 60 C CA -1.307 57.794 59.018 0.137 0.000 1.727 60 C CB 1.962 29.856 27.740 0.257 0.000 2.256 60 C HN 0.602 nan 8.230 nan 0.000 0.489 61 P HA 0.240 nan 4.420 nan 0.000 0.277 61 P C -0.729 176.537 177.300 -0.056 0.000 1.271 61 P CA -0.631 62.456 63.100 -0.021 0.000 0.795 61 P CB 0.365 32.052 31.700 -0.021 0.000 1.101 62 M N 1.947 121.460 119.600 -0.144 0.000 2.194 62 M HA 0.117 4.597 4.480 0.000 0.000 0.347 62 M C -0.370 175.824 176.300 -0.177 0.000 1.439 62 M CA 0.256 55.400 55.300 -0.261 0.000 1.131 62 M CB -0.307 31.958 32.600 -0.559 0.000 1.733 62 M HN 0.215 nan 8.290 nan 0.000 0.467 63 N N 4.595 123.281 118.700 -0.025 0.000 2.508 63 N HA 0.328 5.068 4.740 0.000 0.000 0.285 63 N C -0.920 174.475 175.510 -0.190 0.000 1.144 63 N CA -0.416 52.511 53.050 -0.204 0.000 0.978 63 N CB 1.069 39.276 38.487 -0.467 0.000 1.180 63 N HN 0.660 nan 8.380 nan 0.000 0.484 64 R N 1.079 121.413 120.500 -0.277 0.000 2.340 64 R HA 0.147 4.487 4.340 0.000 0.000 0.300 64 R C -0.289 175.825 176.300 -0.309 0.000 1.069 64 R CA 0.147 56.179 56.100 -0.113 0.000 0.984 64 R CB 0.543 30.793 30.300 -0.083 0.000 1.003 64 R HN 0.652 nan 8.270 nan 0.000 0.459 65 Y N -0.460 119.930 120.300 0.150 0.000 2.610 65 Y HA 0.126 4.676 4.550 0.000 0.000 0.254 65 Y C 1.622 177.531 175.900 0.015 0.000 1.110 65 Y CA -0.178 57.933 58.100 0.019 0.000 1.238 65 Y CB 0.730 39.109 38.460 -0.134 0.000 1.322 65 Y HN 0.575 nan 8.280 nan 0.000 0.547 66 S N 0.818 116.623 115.700 0.175 0.000 2.359 66 S HA -0.302 4.168 4.470 0.000 0.000 0.222 66 S C 2.371 177.041 174.600 0.118 0.000 1.038 66 S CA 1.846 60.123 58.200 0.128 0.000 1.051 66 S CB -0.539 62.728 63.200 0.111 0.000 0.944 66 S HN 0.530 nan 8.310 nan 0.000 0.433 67 A N 1.061 123.941 122.820 0.099 0.000 1.933 67 A HA -0.170 4.150 4.320 0.000 0.000 0.218 67 A C 2.098 179.771 177.584 0.147 0.000 1.175 67 A CA 1.496 53.590 52.037 0.095 0.000 0.628 67 A CB -0.630 18.396 19.000 0.043 0.000 0.814 67 A HN 0.590 nan 8.150 nan 0.000 0.444 68 Q N -0.849 119.052 119.800 0.168 0.000 2.119 68 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 68 Q C 2.111 178.271 176.000 0.267 0.000 0.972 68 Q CA 1.606 57.553 55.803 0.240 0.000 0.847 68 Q CB -0.157 28.731 28.738 0.250 0.000 0.903 68 Q HN 0.548 nan 8.270 nan 0.000 0.433 69 K N 1.260 121.778 120.400 0.197 0.000 2.057 69 K HA -0.167 4.153 4.320 0.000 0.000 0.206 69 K C 1.863 178.620 176.600 0.262 0.000 1.050 69 K CA 1.520 57.923 56.287 0.194 0.000 0.935 69 K CB 0.020 32.577 32.500 0.094 0.000 0.715 69 K HN 0.173 nan 8.250 nan 0.000 0.439 70 Q N -1.334 118.589 119.800 0.205 0.000 2.124 70 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 70 Q C 1.808 177.933 176.000 0.209 0.000 0.977 70 Q CA 1.653 57.560 55.803 0.174 0.000 0.850 70 Q CB -0.319 28.501 28.738 0.138 0.000 0.901 70 Q HN 0.397 nan 8.270 nan 0.000 0.429 71 Y N -0.190 120.178 120.300 0.113 0.000 2.200 71 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 71 Y C 1.873 177.841 175.900 0.112 0.000 1.137 71 Y CA 1.361 59.519 58.100 0.095 0.000 1.163 71 Y CB -0.618 37.902 38.460 0.100 0.000 0.988 71 Y HN 0.241 nan 8.280 nan 0.000 0.518 72 W N 1.848 123.080 121.300 -0.112 0.000 2.335 72 W HA -0.206 4.454 4.660 0.000 0.000 0.311 72 W C 2.194 178.614 176.519 -0.164 0.000 1.213 72 W CA 2.791 60.008 57.345 -0.213 0.000 1.274 72 W CB -0.376 29.021 29.460 -0.105 0.000 1.148 72 W HN -0.041 nan 8.180 nan 0.000 0.498 73 K N -0.044 120.273 120.400 -0.139 0.000 2.032 73 K HA -0.181 4.139 4.320 0.000 0.000 0.209 73 K C 2.319 178.712 176.600 -0.345 0.000 1.048 73 K CA 1.728 57.791 56.287 -0.374 0.000 0.927 73 K CB -0.772 31.704 32.500 -0.041 0.000 0.712 73 K HN 0.221 nan 8.250 nan 0.000 0.441 74 A N 2.619 125.329 122.820 -0.184 0.000 1.883 74 A HA -0.245 4.075 4.320 0.000 0.000 0.217 74 A C 1.972 179.429 177.584 -0.212 0.000 1.186 74 A CA 2.126 54.084 52.037 -0.133 0.000 0.624 74 A CB -0.543 18.453 19.000 -0.006 0.000 0.822 74 A HN 0.447 nan 8.150 nan 0.000 0.444 75 K N -1.122 119.081 120.400 -0.329 0.000 2.439 75 K HA -0.056 4.264 4.320 0.000 0.000 0.197 75 K C 1.345 177.734 176.600 -0.353 0.000 1.041 75 K CA 1.077 57.167 56.287 -0.327 0.000 0.970 75 K CB -0.015 32.227 32.500 -0.430 0.000 0.773 75 K HN 0.331 nan 8.250 nan 0.000 0.479 76 Q N 0.552 120.063 119.800 -0.481 0.000 2.331 76 Q HA -0.036 4.304 4.340 0.000 0.000 0.203 76 Q C 1.512 177.333 176.000 -0.298 0.000 0.944 76 Q CA 1.271 56.780 55.803 -0.491 0.000 0.892 76 Q CB 0.163 28.428 28.738 -0.788 0.000 0.983 76 Q HN 0.357 nan 8.270 nan 0.000 0.482 77 T N 0.071 114.482 114.554 -0.239 0.000 3.086 77 T HA 0.068 4.418 4.350 0.000 0.000 0.250 77 T C 0.700 175.331 174.700 -0.116 0.000 1.074 77 T CA -0.130 61.878 62.100 -0.154 0.000 0.988 77 T CB 0.177 68.972 68.868 -0.122 0.000 0.988 77 T HN 0.088 nan 8.240 nan 0.000 0.530 82 E N 2.726 122.919 120.200 -0.012 0.000 2.092 82 E HA 0.211 4.561 4.350 0.000 0.000 0.271 82 E C -1.397 175.199 176.600 -0.007 0.000 0.919 82 E CA -0.464 55.930 56.400 -0.010 0.000 0.760 82 E CB 1.794 31.489 29.700 -0.008 0.000 1.106 82 E HN 0.068 nan 8.360 nan 0.000 0.408 83 K N 3.095 123.491 120.400 -0.007 0.000 2.401 83 K HA 0.071 4.391 4.320 0.000 0.000 0.278 83 K C 1.250 177.849 176.600 -0.002 0.000 1.018 83 K CA -0.467 55.817 56.287 -0.005 0.000 0.981 83 K CB 0.771 33.267 32.500 -0.005 0.000 0.933 83 K HN 0.438 nan 8.250 nan 0.000 0.477 84 I N 2.550 123.120 120.570 -0.001 0.000 2.145 84 I HA -0.346 3.824 4.170 0.000 0.000 0.244 84 I C 2.306 178.424 176.117 0.003 0.000 1.075 84 I CA 1.693 62.994 61.300 0.001 0.000 1.332 84 I CB -1.635 36.365 38.000 -0.000 0.000 1.033 84 I HN 0.833 nan 8.210 nan 0.000 0.410 85 A N 0.733 123.554 122.820 0.002 0.000 1.892 85 A HA -0.250 4.070 4.320 0.000 0.000 0.218 85 A C 2.012 179.600 177.584 0.006 0.000 1.188 85 A CA 2.229 54.268 52.037 0.003 0.000 0.631 85 A CB -0.755 18.246 19.000 0.002 0.000 0.822 85 A HN 0.429 nan 8.150 nan 0.000 0.447 86 D N -0.403 120.000 120.400 0.005 0.000 2.218 86 D HA -0.076 4.564 4.640 0.000 0.000 0.204 86 D C 2.054 178.363 176.300 0.016 0.000 0.976 86 D CA 1.285 55.290 54.000 0.007 0.000 0.853 86 D CB -0.278 40.522 40.800 -0.001 0.000 0.939 86 D HN 0.264 nan 8.370 nan 0.000 0.481 87 V N 0.846 120.768 119.914 0.013 0.000 2.295 87 V HA -0.204 3.916 4.120 0.000 0.000 0.246 87 V C 2.705 178.814 176.094 0.025 0.000 1.049 87 V CA 1.012 63.324 62.300 0.020 0.000 1.024 87 V CB -0.468 31.362 31.823 0.013 0.000 0.648 87 V HN 0.054 nan 8.190 nan 0.000 0.447 88 V N -0.219 119.704 119.914 0.016 0.000 2.343 88 V HA -0.226 3.894 4.120 0.000 0.000 0.247 88 V C 2.369 178.477 176.094 0.023 0.000 1.051 88 V CA 2.005 64.313 62.300 0.014 0.000 1.036 88 V CB -0.627 31.200 31.823 0.006 0.000 0.654 88 V HN 0.510 nan 8.190 nan 0.000 0.451 89 L N -0.103 121.136 121.223 0.027 0.000 2.017 89 L HA -0.138 4.202 4.340 0.000 0.000 0.208 89 L C 2.221 179.128 176.870 0.062 0.000 1.073 89 L CA 1.928 56.791 54.840 0.037 0.000 0.745 89 L CB -0.813 41.264 42.059 0.031 0.000 0.894 89 L HN 0.272 nan 8.230 nan 0.000 0.432 90 L N -0.356 120.911 121.223 0.073 0.000 2.079 90 L HA -0.263 4.077 4.340 0.000 0.000 0.210 90 L C 2.617 179.570 176.870 0.138 0.000 1.081 90 L CA 2.150 57.069 54.840 0.133 0.000 0.752 90 L CB -0.799 41.330 42.059 0.117 0.000 0.896 90 L HN 0.593 nan 8.230 nan 0.000 0.433 91 Q N -0.629 119.216 119.800 0.076 0.000 2.124 91 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 91 Q C 2.334 178.346 176.000 0.021 0.000 0.977 91 Q CA 1.910 57.736 55.803 0.038 0.000 0.850 91 Q CB -0.117 28.633 28.738 0.019 0.000 0.901 91 Q HN 0.567 nan 8.270 nan 0.000 0.429 92 K N 0.200 120.620 120.400 0.034 0.000 2.026 92 K HA -0.142 4.178 4.320 0.000 0.000 0.208 92 K C 2.066 178.698 176.600 0.054 0.000 1.048 92 K CA 1.131 57.445 56.287 0.045 0.000 0.929 92 K CB -0.107 32.417 32.500 0.039 0.000 0.713 92 K HN 0.257 nan 8.250 nan 0.000 0.439 93 L N 0.860 122.117 121.223 0.057 0.000 2.093 93 L HA -0.177 4.163 4.340 0.000 0.000 0.208 93 L C 2.893 179.694 176.870 -0.115 0.000 1.085 93 L CA 1.309 56.187 54.840 0.064 0.000 0.755 93 L CB -0.480 41.690 42.059 0.186 0.000 0.904 93 L HN 0.425 nan 8.230 nan 0.000 0.435 94 Q N -0.312 119.294 119.800 -0.323 0.000 2.084 94 Q HA -0.301 4.039 4.340 0.000 0.000 0.202 94 Q C 2.223 177.976 176.000 -0.413 0.000 0.978 94 Q CA 2.041 57.287 55.803 -0.928 0.000 0.844 94 Q CB -0.085 28.249 28.738 -0.673 0.000 0.898 94 Q HN 0.515 nan 8.270 nan 0.000 0.426 95 H N -0.202 118.724 119.070 -0.239 0.000 2.321 95 H HA -0.043 4.513 4.556 0.000 0.000 0.300 95 H C 1.736 177.001 175.328 -0.106 0.000 1.087 95 H CA 2.089 58.054 56.048 -0.139 0.000 1.319 95 H CB -0.290 29.423 29.762 -0.081 0.000 1.379 95 H HN 0.370 nan 8.280 nan 0.000 0.501 96 A N 0.764 123.496 122.820 -0.147 0.000 1.940 96 A HA -0.090 4.230 4.320 0.000 0.000 0.219 96 A C 2.612 180.105 177.584 -0.152 0.000 1.176 96 A CA 1.778 53.724 52.037 -0.151 0.000 0.631 96 A CB -1.314 17.670 19.000 -0.028 0.000 0.814 96 A HN 0.628 nan 8.150 nan 0.000 0.446 97 A N -0.852 121.884 122.820 -0.140 0.000 1.902 97 A HA -0.201 4.119 4.320 0.000 0.000 0.217 97 A C 2.126 179.645 177.584 -0.107 0.000 1.181 97 A CA 1.672 53.661 52.037 -0.080 0.000 0.623 97 A CB -0.543 18.417 19.000 -0.066 0.000 0.818 97 A HN 0.637 nan 8.150 nan 0.000 0.443 98 Q N -1.292 118.400 119.800 -0.180 0.000 2.084 98 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 98 Q C 2.196 178.098 176.000 -0.163 0.000 0.978 98 Q CA 1.565 57.279 55.803 -0.148 0.000 0.844 98 Q CB -0.237 28.413 28.738 -0.147 0.000 0.898 98 Q HN 0.538 nan 8.270 nan 0.000 0.426 99 M N 0.210 119.650 119.600 -0.267 0.000 2.159 99 M HA -0.167 4.313 4.480 0.000 0.000 0.263 99 M C 1.995 178.221 176.300 -0.124 0.000 1.063 99 M CA 1.436 56.607 55.300 -0.216 0.000 1.110 99 M CB -0.900 31.527 32.600 -0.288 0.000 1.374 99 M HN 0.287 nan 8.290 nan 0.000 0.411 100 E N 0.373 120.508 120.200 -0.109 0.000 2.077 100 E HA -0.227 4.123 4.350 0.000 0.000 0.193 100 E C 1.951 178.506 176.600 -0.074 0.000 0.989 100 E CA 1.296 57.650 56.400 -0.075 0.000 0.800 100 E CB 0.042 29.711 29.700 -0.051 0.000 0.746 100 E HN 0.584 nan 8.360 nan 0.000 0.452 101 Q N 0.321 120.086 119.800 -0.059 0.000 2.124 101 Q HA -0.193 4.148 4.340 0.000 0.000 0.202 101 Q C 2.189 178.165 176.000 -0.039 0.000 0.977 101 Q CA 1.506 57.285 55.803 -0.039 0.000 0.850 101 Q CB -0.116 28.620 28.738 -0.003 0.000 0.901 101 Q HN 0.156 nan 8.270 nan 0.000 0.429 102 K N 0.703 121.075 120.400 -0.047 0.000 2.026 102 K HA -0.259 4.061 4.320 0.000 0.000 0.208 102 K C 2.171 178.748 176.600 -0.039 0.000 1.048 102 K CA 1.512 57.776 56.287 -0.039 0.000 0.929 102 K CB 0.051 32.524 32.500 -0.046 0.000 0.713 102 K HN -0.019 nan 8.250 nan 0.000 0.439 103 Q N 1.198 120.968 119.800 -0.050 0.000 2.124 103 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 103 Q C 1.333 177.305 176.000 -0.047 0.000 0.977 103 Q CA 2.109 57.885 55.803 -0.046 0.000 0.850 103 Q CB -0.211 28.497 28.738 -0.050 0.000 0.901 103 Q HN 0.447 nan 8.270 nan 0.000 0.429 104 N N -0.218 118.446 118.700 -0.061 0.000 2.069 104 N HA -0.157 4.584 4.740 0.000 0.000 0.191 104 N C 1.199 176.689 175.510 -0.033 0.000 1.031 104 N CA 1.161 54.170 53.050 -0.067 0.000 0.852 104 N CB -0.087 38.339 38.487 -0.102 0.000 1.018 104 N HN 0.318 nan 8.380 nan 0.000 0.423 105 D N 0.053 120.441 120.400 -0.021 0.000 2.123 105 D HA -0.119 4.522 4.640 0.000 0.000 0.196 105 D C 1.817 178.112 176.300 -0.008 0.000 0.992 105 D CA 1.255 55.251 54.000 -0.006 0.000 0.833 105 D CB -0.447 40.350 40.800 -0.005 0.000 0.954 105 D HN 0.261 nan 8.370 nan 0.000 0.455 106 T N 1.239 115.784 114.554 -0.015 0.000 2.701 106 T HA -0.104 4.246 4.350 0.000 0.000 0.263 106 T C 1.857 176.551 174.700 -0.011 0.000 1.040 106 T CA 1.009 63.101 62.100 -0.013 0.000 1.147 106 T CB -0.152 68.707 68.868 -0.016 0.000 0.865 106 T HN 0.263 nan 8.240 nan 0.000 0.426 107 E N 1.116 121.306 120.200 -0.018 0.000 2.153 107 E HA -0.102 4.248 4.350 0.000 0.000 0.194 107 E C 2.149 178.745 176.600 -0.007 0.000 0.988 107 E CA 0.784 57.173 56.400 -0.018 0.000 0.811 107 E CB -0.110 29.570 29.700 -0.034 0.000 0.746 107 E HN 0.327 nan 8.360 nan 0.000 0.466 108 N N 0.999 119.699 118.700 -0.001 0.000 2.270 108 N HA -0.092 4.648 4.740 0.000 0.000 0.181 108 N C 1.394 176.934 175.510 0.051 0.000 1.016 108 N CA 0.861 53.925 53.050 0.023 0.000 0.870 108 N CB -0.016 38.491 38.487 0.033 0.000 0.979 108 N HN 0.138 nan 8.380 nan 0.000 0.431 109 K N 1.037 121.456 120.400 0.033 0.000 2.097 109 K HA -0.023 4.297 4.320 0.000 0.000 0.206 109 K C 1.756 178.392 176.600 0.061 0.000 1.049 109 K CA 0.874 57.183 56.287 0.037 0.000 0.933 109 K CB -0.006 32.494 32.500 -0.001 0.000 0.717 109 K HN 0.173 nan 8.250 nan 0.000 0.442 110 K N 0.725 121.148 120.400 0.037 0.000 2.152 110 K HA -0.120 4.201 4.320 0.000 0.000 0.206 110 K C 1.824 178.452 176.600 0.047 0.000 1.048 110 K CA 1.562 57.869 56.287 0.034 0.000 0.933 110 K CB 0.013 32.521 32.500 0.013 0.000 0.721 110 K HN 0.144 nan 8.250 nan 0.000 0.447 111 V N -1.912 118.033 119.914 0.053 0.000 3.542 111 V HA 0.098 4.218 4.120 0.000 0.000 0.296 111 V C 0.337 176.472 176.094 0.068 0.000 1.364 111 V CA -0.422 61.906 62.300 0.045 0.000 1.118 111 V CB -0.952 30.881 31.823 0.016 0.000 0.972 111 V HN 0.156 nan 8.190 nan 0.000 0.430 112 H N 1.911 120.992 119.070 0.019 0.000 3.125 112 H HA 0.415 4.971 4.556 0.000 0.000 0.310 112 H C 1.439 176.787 175.328 0.034 0.000 0.980 112 H CA 1.640 57.705 56.048 0.027 0.000 1.422 112 H CB 0.396 30.169 29.762 0.019 0.000 1.432 112 H HN 0.638 nan 8.280 nan 0.000 0.577 113 G N 3.692 112.217 108.800 -0.458 0.000 2.199 113 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 113 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 113 G C -0.020 174.878 174.900 -0.003 0.000 0.982 113 G CA 0.133 45.071 45.100 -0.270 0.000 0.632 113 G HN 0.716 nan 8.290 nan 0.000 0.529 114 D N 0.234 120.645 120.400 0.018 0.000 2.399 114 D HA 0.388 5.028 4.640 0.000 0.000 0.241 114 D C 0.852 177.203 176.300 0.085 0.000 1.133 114 D CA 0.020 54.056 54.000 0.060 0.000 0.890 114 D CB 1.736 42.544 40.800 0.013 0.000 1.201 114 D HN 0.358 nan 8.370 nan 0.000 0.432 115 V N 2.662 122.605 119.914 0.049 0.000 2.740 115 V HA 0.060 4.180 4.120 0.000 0.000 0.303 115 V C -0.268 175.731 176.094 -0.159 0.000 1.054 115 V CA -0.219 61.987 62.300 -0.156 0.000 1.106 115 V CB 1.155 32.835 31.823 -0.239 0.000 0.957 115 V HN 0.234 nan 8.190 nan 0.000 0.486 116 V N 7.691 127.482 119.914 -0.205 0.000 2.432 116 V HA 0.419 4.539 4.120 0.000 0.000 0.275 116 V C 0.244 176.217 176.094 -0.201 0.000 1.043 116 V CA -0.516 61.687 62.300 -0.163 0.000 0.925 116 V CB 1.216 32.950 31.823 -0.149 0.000 0.985 116 V HN 0.924 nan 8.190 nan 0.000 0.466 117 K N 3.501 123.811 120.400 -0.149 0.000 2.156 117 K HA 0.530 4.850 4.320 0.000 0.000 0.254 117 K C -0.942 175.612 176.600 -0.077 0.000 0.950 117 K CA -0.736 55.482 56.287 -0.116 0.000 0.849 117 K CB 1.564 34.028 32.500 -0.061 0.000 1.100 117 K HN 0.504 nan 8.250 nan 0.000 0.434 118 Y N 0.385 120.679 120.300 -0.009 0.000 2.712 118 Y HA 0.024 4.574 4.550 0.000 0.000 0.333 118 Y C 1.659 177.563 175.900 0.006 0.000 1.225 118 Y CA 1.955 60.062 58.100 0.013 0.000 1.499 118 Y CB 0.710 39.182 38.460 0.021 0.000 1.288 118 Y HN 0.980 nan 8.280 nan 0.000 0.575 119 G N 1.167 110.081 108.800 0.190 0.000 2.217 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 119 G C 0.245 175.228 174.900 0.138 0.000 0.990 119 G CA 0.122 45.279 45.100 0.095 0.000 0.627 119 G HN 0.915 nan 8.290 nan 0.000 0.522 120 S N -0.636 115.132 115.700 0.114 0.000 2.645 120 S HA 0.739 5.209 4.470 0.000 0.000 0.266 120 S C 0.202 174.877 174.600 0.125 0.000 1.258 120 S CA -0.107 58.148 58.200 0.091 0.000 0.990 120 S CB 2.320 65.522 63.200 0.003 0.000 0.967 120 S HN 1.029 nan 8.310 nan 0.000 0.556 121 V N 2.369 122.292 119.914 0.015 0.000 2.472 121 V HA 0.589 4.709 4.120 0.000 0.000 0.290 121 V C 0.261 176.288 176.094 -0.111 0.000 1.037 121 V CA -0.641 61.596 62.300 -0.106 0.000 0.908 121 V CB 0.469 32.104 31.823 -0.313 0.000 0.985 121 V HN 0.918 nan 8.190 nan 0.000 0.454 122 I N 1.875 122.398 120.570 -0.079 0.000 3.264 122 I HA 0.739 4.909 4.170 0.000 0.000 0.315 122 I C -1.048 175.067 176.117 -0.003 0.000 1.154 122 I CA -1.032 60.243 61.300 -0.041 0.000 0.962 122 I CB 2.554 40.539 38.000 -0.025 0.000 1.265 122 I HN 0.479 nan 8.210 nan 0.000 0.463 123 Q N 1.716 121.541 119.800 0.041 0.000 2.423 123 Q HA 0.660 5.000 4.340 0.000 0.000 0.278 123 Q C -1.663 174.435 176.000 0.164 0.000 1.097 123 Q CA -0.879 54.975 55.803 0.085 0.000 0.809 123 Q CB 3.454 32.199 28.738 0.011 0.000 1.391 123 Q HN 0.537 nan 8.270 nan 0.000 0.428 124 L N 2.648 123.993 121.223 0.204 0.000 2.316 124 L HA 0.414 4.754 4.340 0.000 0.000 0.280 124 L C -1.113 176.001 176.870 0.406 0.000 1.006 124 L CA -0.772 54.202 54.840 0.223 0.000 0.836 124 L CB 1.291 43.334 42.059 -0.025 0.000 1.221 124 L HN 0.350 nan 8.230 nan 0.000 0.418 125 L N 3.904 125.323 121.223 0.327 0.000 2.255 125 L HA 0.342 4.682 4.340 0.000 0.000 0.289 125 L C -0.004 176.886 176.870 0.034 0.000 1.046 125 L CA -0.211 54.662 54.840 0.055 0.000 0.816 125 L CB 0.570 42.525 42.059 -0.173 0.000 1.197 125 L HN 0.419 nan 8.230 nan 0.000 0.427 126 H N 3.908 122.887 119.070 -0.152 0.000 3.026 126 H HA 0.035 4.591 4.556 0.000 0.000 0.289 126 H C 1.015 176.085 175.328 -0.431 0.000 1.022 126 H CA 0.912 56.581 56.048 -0.631 0.000 1.477 126 H CB 0.766 30.208 29.762 -0.534 0.000 1.510 126 H HN 0.845 nan 8.280 nan 0.000 0.535 127 M N 4.229 123.328 119.600 -0.836 0.000 2.067 127 M HA -0.175 4.305 4.480 0.000 0.000 0.260 127 M C 2.201 178.184 176.300 -0.528 0.000 1.069 127 M CA 1.925 56.884 55.300 -0.568 0.000 1.117 127 M CB -0.057 32.254 32.600 -0.482 0.000 1.334 127 M HN 0.710 nan 8.290 nan 0.000 0.407 128 K N -0.346 119.617 120.400 -0.729 0.000 2.026 128 K HA -0.168 4.152 4.320 0.000 0.000 0.208 128 K C 1.848 178.334 176.600 -0.190 0.000 1.048 128 K CA 1.992 58.048 56.287 -0.384 0.000 0.929 128 K CB -0.137 32.185 32.500 -0.297 0.000 0.713 128 K HN 0.544 nan 8.250 nan 0.000 0.439 129 S N -0.023 115.644 115.700 -0.055 0.000 2.501 129 S HA -0.055 4.415 4.470 0.000 0.000 0.220 129 S C 0.556 175.121 174.600 -0.058 0.000 0.997 129 S CA 0.645 58.859 58.200 0.024 0.000 0.919 129 S CB -0.145 63.135 63.200 0.133 0.000 0.778 129 S HN 0.522 nan 8.310 nan 0.000 0.523 130 N N 1.081 119.701 118.700 -0.133 0.000 2.756 130 N HA -0.155 4.585 4.740 0.000 0.000 0.248 130 N C -1.138 174.254 175.510 -0.196 0.000 1.062 130 N CA 0.784 53.726 53.050 -0.180 0.000 0.696 130 N CB -1.511 36.893 38.487 -0.138 0.000 0.946 130 N HN 0.698 nan 8.380 nan 0.000 0.548 131 K N 0.618 120.917 120.400 -0.168 0.000 2.422 131 K HA 0.347 4.667 4.320 0.000 0.000 0.251 131 K C -0.919 175.604 176.600 -0.129 0.000 0.933 131 K CA -0.706 55.495 56.287 -0.143 0.000 0.798 131 K CB 1.161 33.636 32.500 -0.042 0.000 1.238 131 K HN 0.017 nan 8.250 nan 0.000 0.428 132 Y N 1.269 121.597 120.300 0.047 0.000 2.299 132 Y HA 0.173 4.723 4.550 0.000 0.000 0.326 132 Y C 0.295 176.213 175.900 0.030 0.000 1.164 132 Y CA -0.716 57.420 58.100 0.060 0.000 1.234 132 Y CB 0.570 39.050 38.460 0.034 0.000 1.219 132 Y HN 0.389 nan 8.280 nan 0.000 0.497 133 L N 3.367 124.726 121.223 0.227 0.000 2.455 133 L HA 0.314 4.654 4.340 0.000 0.000 0.272 133 L C -0.267 176.610 176.870 0.012 0.000 1.174 133 L CA 0.657 55.543 54.840 0.076 0.000 0.869 133 L CB 0.008 42.052 42.059 -0.024 0.000 1.130 133 L HN 0.681 nan 8.230 nan 0.000 0.474 134 T N 4.324 118.851 114.554 -0.045 0.000 2.971 134 T HA 0.519 4.869 4.350 0.000 0.000 0.304 134 T C -0.985 173.642 174.700 -0.121 0.000 1.038 134 T CA -0.505 61.529 62.100 -0.110 0.000 1.007 134 T CB 1.649 70.430 68.868 -0.145 0.000 1.055 134 T HN 0.304 nan 8.240 nan 0.000 0.451 135 V N 3.721 123.552 119.914 -0.139 0.000 2.357 135 V HA 0.455 4.575 4.120 0.000 0.000 0.284 135 V C 0.043 176.053 176.094 -0.141 0.000 1.018 135 V CA -0.965 61.266 62.300 -0.116 0.000 0.841 135 V CB 1.340 33.109 31.823 -0.089 0.000 0.991 135 V HN 0.783 nan 8.190 nan 0.000 0.437 136 N N 4.471 123.095 118.700 -0.127 0.000 2.462 136 N HA 0.156 4.896 4.740 0.000 0.000 0.242 136 N C 1.174 176.626 175.510 -0.097 0.000 1.010 136 N CA -0.415 52.553 53.050 -0.137 0.000 0.939 136 N CB 1.365 39.771 38.487 -0.134 0.000 1.127 136 N HN 0.813 nan 8.380 nan 0.000 0.509 137 K N 2.982 123.326 120.400 -0.093 0.000 2.280 137 K HA -0.003 4.317 4.320 0.000 0.000 0.202 137 K C 0.573 177.144 176.600 -0.048 0.000 1.047 137 K CA 0.903 57.154 56.287 -0.060 0.000 0.942 137 K CB 0.259 32.728 32.500 -0.051 0.000 0.739 137 K HN 0.193 nan 8.250 nan 0.000 0.457 138 R N 0.828 121.295 120.500 -0.054 0.000 2.334 138 R HA 0.300 4.640 4.340 0.000 0.000 0.220 138 R C -0.164 176.117 176.300 -0.032 0.000 0.917 138 R CA 0.145 56.224 56.100 -0.035 0.000 1.073 138 R CB -0.096 30.188 30.300 -0.027 0.000 1.056 138 R HN 0.251 nan 8.270 nan 0.000 0.506 139 L N 2.479 123.677 121.223 -0.042 0.000 2.409 139 L HA 0.418 4.758 4.340 0.000 0.000 0.272 139 L C -2.326 174.520 176.870 -0.040 0.000 0.980 139 L CA -2.142 52.675 54.840 -0.038 0.000 0.826 139 L CB 2.986 45.018 42.059 -0.045 0.000 1.268 139 L HN -0.216 nan 8.230 nan 0.000 0.407 140 P HA 0.121 nan 4.420 nan 0.000 0.272 140 P C -0.509 176.760 177.300 -0.052 0.000 1.223 140 P CA -0.327 62.747 63.100 -0.043 0.000 0.784 140 P CB 1.133 32.810 31.700 -0.038 0.000 0.923 141 A N 2.592 125.373 122.820 -0.065 0.000 2.448 141 A HA 0.100 4.420 4.320 0.000 0.000 0.239 141 A C 1.768 179.306 177.584 -0.078 0.000 1.080 141 A CA -0.242 51.751 52.037 -0.073 0.000 0.779 141 A CB -0.575 18.369 19.000 -0.093 0.000 1.026 141 A HN 0.607 nan 8.150 nan 0.000 0.499 142 L N 0.543 121.727 121.223 -0.065 0.000 2.083 142 L HA -0.182 4.158 4.340 0.000 0.000 0.209 142 L C 1.926 178.758 176.870 -0.063 0.000 1.083 142 L CA 1.253 56.063 54.840 -0.051 0.000 0.752 142 L CB -0.537 41.503 42.059 -0.032 0.000 0.899 142 L HN 0.730 nan 8.230 nan 0.000 0.433 143 L N -1.438 119.722 121.223 -0.106 0.000 2.347 143 L HA 0.086 4.426 4.340 0.000 0.000 0.196 143 L C 1.232 177.866 176.870 -0.393 0.000 1.072 143 L CA 0.064 54.821 54.840 -0.138 0.000 0.817 143 L CB 0.031 42.065 42.059 -0.042 0.000 1.029 143 L HN 0.078 nan 8.230 nan 0.000 0.478 144 E N 2.117 121.929 120.200 -0.646 0.000 1.893 144 E HA 0.014 4.364 4.350 0.000 0.000 0.269 144 E C 0.912 177.315 176.600 -0.328 0.000 1.129 144 E CA -0.223 55.664 56.400 -0.855 0.000 0.904 144 E CB 0.610 29.796 29.700 -0.857 0.000 1.077 144 E HN 0.216 nan 8.360 nan 0.000 0.407 145 K N 3.259 123.537 120.400 -0.204 0.000 2.049 145 K HA -0.303 4.017 4.320 0.000 0.000 0.219 145 K C 0.934 177.492 176.600 -0.069 0.000 1.056 145 K CA 2.171 58.403 56.287 -0.092 0.000 0.946 145 K CB -0.371 32.106 32.500 -0.038 0.000 0.723 145 K HN 0.272 nan 8.250 nan 0.000 0.453 146 N N 1.062 119.728 118.700 -0.056 0.000 2.571 146 N HA 0.075 4.815 4.740 0.000 0.000 0.189 146 N C 0.047 175.532 175.510 -0.042 0.000 1.154 146 N CA 0.791 53.820 53.050 -0.036 0.000 0.907 146 N CB 0.235 38.712 38.487 -0.016 0.000 0.977 146 N HN 0.458 nan 8.380 nan 0.000 0.449 147 A N -0.093 122.689 122.820 -0.062 0.000 2.252 147 A HA 0.625 4.945 4.320 0.000 0.000 0.305 147 A C 0.000 177.559 177.584 -0.042 0.000 1.097 147 A CA -0.480 51.530 52.037 -0.045 0.000 0.849 147 A CB 0.651 19.628 19.000 -0.039 0.000 1.142 147 A HN 0.093 nan 8.150 nan 0.000 0.499 148 M N 0.727 120.311 119.600 -0.027 0.000 2.367 148 M HA 0.355 4.835 4.480 0.000 0.000 0.339 148 M C 0.485 176.764 176.300 -0.035 0.000 1.177 148 M CA -0.282 54.998 55.300 -0.033 0.000 1.068 148 M CB 1.329 33.912 32.600 -0.028 0.000 1.602 148 M HN 0.756 nan 8.290 nan 0.000 0.457 149 R N 1.580 122.052 120.500 -0.047 0.000 2.401 149 R HA 0.372 4.712 4.340 0.000 0.000 0.299 149 R C -1.464 174.803 176.300 -0.055 0.000 1.064 149 R CA -0.168 55.902 56.100 -0.050 0.000 1.000 149 R CB 0.518 30.785 30.300 -0.054 0.000 0.973 149 R HN 0.526 nan 8.270 nan 0.000 0.438 150 V N 4.674 124.561 119.914 -0.045 0.000 2.398 150 V HA 0.380 4.500 4.120 0.000 0.000 0.286 150 V C 0.216 176.279 176.094 -0.051 0.000 1.026 150 V CA -0.341 61.928 62.300 -0.051 0.000 0.868 150 V CB 1.584 33.383 31.823 -0.040 0.000 0.982 150 V HN 1.037 nan 8.190 nan 0.000 0.443 151 T N 2.645 117.163 114.554 -0.060 0.000 2.841 151 T HA 0.725 5.075 4.350 0.000 0.000 0.296 151 T C -0.965 173.710 174.700 -0.042 0.000 1.166 151 T CA -0.849 61.219 62.100 -0.053 0.000 1.007 151 T CB 1.473 70.303 68.868 -0.064 0.000 1.253 151 T HN 0.278 nan 8.240 nan 0.000 0.511 152 L N 1.575 122.775 121.223 -0.037 0.000 2.289 152 L HA 0.595 4.935 4.340 0.000 0.000 0.285 152 L C -0.288 176.568 176.870 -0.024 0.000 1.049 152 L CA -0.597 54.232 54.840 -0.019 0.000 0.804 152 L CB 1.131 43.163 42.059 -0.045 0.000 1.195 152 L HN 0.758 nan 8.230 nan 0.000 0.428 153 D N 1.948 122.349 120.400 0.002 0.000 2.863 153 D HA 0.329 4.969 4.640 0.000 0.000 0.245 153 D C 0.410 176.735 176.300 0.041 0.000 1.211 153 D CA -0.314 53.680 54.000 -0.009 0.000 0.888 153 D CB 2.439 43.203 40.800 -0.060 0.000 1.483 153 D HN 0.551 nan 8.370 nan 0.000 0.533 154 A N 2.818 125.648 122.820 0.016 0.000 1.873 154 A HA -0.199 4.121 4.320 0.000 0.000 0.218 154 A C 1.976 179.631 177.584 0.118 0.000 1.193 154 A CA 2.798 54.849 52.037 0.022 0.000 0.629 154 A CB -0.902 18.105 19.000 0.011 0.000 0.826 154 A HN 0.702 nan 8.150 nan 0.000 0.447 155 T N -3.867 110.765 114.554 0.131 0.000 3.014 155 T HA 0.411 4.761 4.350 0.000 0.000 0.263 155 T C 1.270 176.141 174.700 0.285 0.000 1.078 155 T CA 1.237 63.467 62.100 0.217 0.000 1.135 155 T CB -0.732 68.217 68.868 0.135 0.000 0.895 155 T HN 2.091 nan 8.240 nan 0.000 0.480 156 G N 1.863 110.727 108.800 0.107 0.000 2.829 156 G HA2 0.118 4.078 3.960 0.000 0.000 0.628 156 G HA3 0.118 4.078 3.960 0.000 0.000 0.628 156 G C -0.645 173.772 174.900 -0.805 0.000 1.412 156 G CA -0.260 44.739 45.100 -0.169 0.000 0.864 156 G HN 1.222 nan 8.290 nan 0.000 0.544 157 N N -2.435 115.494 118.700 -1.284 0.000 3.378 157 N HA 0.394 5.134 4.740 0.000 0.000 0.294 157 N C 0.974 175.576 175.510 -1.514 0.000 1.544 157 N CA 0.231 52.219 53.050 -1.770 0.000 0.872 157 N CB 0.053 37.983 38.487 -0.928 0.000 1.670 157 N HN 0.889 nan 8.380 nan 0.000 0.551 158 E N -1.074 118.400 120.200 -1.209 0.000 2.273 158 E HA -0.131 4.219 4.350 0.000 0.000 0.198 158 E C 1.282 177.257 176.600 -1.042 0.000 1.002 158 E CA 1.472 56.971 56.400 -1.502 0.000 0.828 158 E CB -0.743 28.295 29.700 -1.104 0.000 0.747 158 E HN 0.677 nan 8.360 nan 0.000 0.491 159 G N 0.580 108.967 108.800 -0.689 0.000 2.679 159 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 159 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 159 G C 1.419 176.116 174.900 -0.339 0.000 1.137 159 G CA 0.471 45.316 45.100 -0.424 0.000 0.787 159 G HN 0.253 nan 8.290 nan 0.000 0.534 160 S N -0.319 115.127 115.700 -0.424 0.000 2.527 160 S HA 0.077 4.547 4.470 0.000 0.000 0.222 160 S C 0.331 174.909 174.600 -0.036 0.000 0.985 160 S CA -0.399 57.667 58.200 -0.223 0.000 0.921 160 S CB 0.018 63.053 63.200 -0.274 0.000 0.772 160 S HN 0.420 nan 8.310 nan 0.000 0.529 161 W N 2.548 123.737 121.300 -0.185 0.000 2.303 161 W HA 0.472 5.132 4.660 0.000 0.000 0.318 161 W C -0.400 175.960 176.519 -0.265 0.000 1.362 161 W CA -1.279 55.938 57.345 -0.214 0.000 1.234 161 W CB -0.757 28.560 29.460 -0.238 0.000 1.248 161 W HN 0.032 nan 8.180 nan 0.000 0.546 162 L N 4.254 125.453 121.223 -0.041 0.000 2.385 162 L HA 0.436 4.776 4.340 0.000 0.000 0.273 162 L C -0.548 176.262 176.870 -0.099 0.000 0.990 162 L CA -1.030 53.752 54.840 -0.097 0.000 0.821 162 L CB 1.133 43.150 42.059 -0.070 0.000 1.279 162 L HN 0.004 nan 8.230 nan 0.000 0.412 163 F N 3.110 123.077 119.950 0.028 0.000 2.412 163 F HA 0.344 4.871 4.527 0.000 0.000 0.348 163 F C 0.443 176.255 175.800 0.020 0.000 1.102 163 F CA -0.294 57.718 58.000 0.020 0.000 1.196 163 F CB 1.101 40.123 39.000 0.038 0.000 1.144 163 F HN 0.307 nan 8.300 nan 0.000 0.541 164 I N 4.708 125.406 120.570 0.212 0.000 2.306 164 I HA 0.261 4.431 4.170 0.000 0.000 0.288 164 I C -0.859 175.395 176.117 0.229 0.000 1.036 164 I CA -0.157 61.219 61.300 0.127 0.000 1.221 164 I CB 0.158 38.150 38.000 -0.012 0.000 1.385 164 I HN 0.620 nan 8.210 nan 0.000 0.472 165 Q N 8.715 128.679 119.800 0.273 0.000 2.257 165 Q HA 0.520 4.860 4.340 0.000 0.000 0.262 165 Q C -2.448 173.755 176.000 0.338 0.000 0.997 165 Q CA -2.113 53.866 55.803 0.293 0.000 0.873 165 Q CB 1.420 30.252 28.738 0.156 0.000 1.312 165 Q HN 0.431 nan 8.270 nan 0.000 0.450 166 P HA -0.062 nan 4.420 nan 0.000 0.268 166 P C -0.778 176.526 177.300 0.007 0.000 1.205 166 P CA 0.265 63.225 63.100 -0.234 0.000 0.771 166 P CB 0.627 32.059 31.700 -0.447 0.000 0.858 167 F N 2.639 122.492 119.950 -0.161 0.000 2.537 167 F HA 0.317 4.844 4.527 0.000 0.000 0.277 167 F C 0.365 176.142 175.800 -0.039 0.000 1.013 167 F CA 0.153 58.069 58.000 -0.141 0.000 1.332 167 F CB 0.045 38.871 39.000 -0.288 0.000 1.108 167 F HN 0.182 nan 8.300 nan 0.000 0.679 168 W N 3.471 124.773 121.300 0.004 0.000 2.218 168 W HA 0.225 4.885 4.660 0.000 0.000 0.326 168 W C 1.222 177.655 176.519 -0.144 0.000 1.276 168 W CA -0.993 56.294 57.345 -0.096 0.000 1.210 168 W CB 0.422 29.907 29.460 0.041 0.000 1.143 168 W HN 0.001 nan 8.180 nan 0.000 0.563 169 K N 1.757 122.208 120.400 0.086 0.000 2.152 169 K HA -0.208 4.112 4.320 0.000 0.000 0.206 169 K C 1.696 178.304 176.600 0.013 0.000 1.048 169 K CA 0.837 57.124 56.287 0.001 0.000 0.933 169 K CB -0.835 31.652 32.500 -0.022 0.000 0.721 169 K HN 0.333 nan 8.250 nan 0.000 0.447 170 L N 1.218 122.477 121.223 0.060 0.000 2.187 170 L HA -0.131 4.209 4.340 0.000 0.000 0.213 170 L C 0.573 177.467 176.870 0.039 0.000 1.100 170 L CA 1.483 56.354 54.840 0.052 0.000 0.765 170 L CB -0.070 42.031 42.059 0.069 0.000 0.904 170 L HN 0.023 nan 8.230 nan 0.000 0.437 171 R N -0.337 120.161 120.500 -0.003 0.000 2.536 171 R HA 0.609 4.949 4.340 0.000 0.000 0.279 171 R C -0.378 175.785 176.300 -0.227 0.000 1.001 171 R CA -0.299 55.695 56.100 -0.176 0.000 1.027 171 R CB 1.321 31.291 30.300 -0.550 0.000 1.096 171 R HN 0.085 nan 8.270 nan 0.000 0.502 172 S N 0.809 116.392 115.700 -0.196 0.000 2.588 172 S HA 0.346 4.816 4.470 0.000 0.000 0.275 172 S C -0.704 173.867 174.600 -0.048 0.000 1.130 172 S CA -0.970 57.159 58.200 -0.117 0.000 0.855 172 S CB 1.889 65.059 63.200 -0.050 0.000 1.116 172 S HN 0.417 nan 8.310 nan 0.000 0.472 173 N N 1.108 119.799 118.700 -0.015 0.000 2.412 173 N HA 0.279 5.019 4.740 0.000 0.000 0.254 173 N C 1.220 176.760 175.510 0.050 0.000 1.232 173 N CA 1.721 54.800 53.050 0.048 0.000 0.880 173 N CB 0.562 39.052 38.487 0.005 0.000 1.076 173 N HN 1.072 nan 8.380 nan 0.000 0.458 174 G N 1.515 110.361 108.800 0.078 0.000 2.279 174 G HA2 -0.225 3.735 3.960 0.000 0.000 0.223 174 G HA3 -0.225 3.735 3.960 0.000 0.000 0.223 174 G C -0.225 174.703 174.900 0.048 0.000 1.015 174 G CA -0.183 44.941 45.100 0.041 0.000 0.621 174 G HN 0.580 nan 8.290 nan 0.000 0.506 175 D N 1.579 122.045 120.400 0.110 0.000 2.339 175 D HA 0.367 5.007 4.640 0.000 0.000 0.245 175 D C 0.444 176.821 176.300 0.128 0.000 1.115 175 D CA -0.308 53.764 54.000 0.120 0.000 0.917 175 D CB 0.392 41.299 40.800 0.179 0.000 1.192 175 D HN 0.215 nan 8.370 nan 0.000 0.428 176 N N -0.108 118.571 118.700 -0.035 0.000 2.518 176 N HA 0.085 4.825 4.740 0.000 0.000 0.266 176 N C -0.390 175.126 175.510 0.010 0.000 1.196 176 N CA -0.254 52.676 53.050 -0.199 0.000 0.947 176 N CB 0.851 38.876 38.487 -0.770 0.000 1.098 176 N HN 0.085 nan 8.380 nan 0.000 0.450 177 V N 2.278 122.089 119.914 -0.172 0.000 2.508 177 V HA 0.094 4.214 4.120 0.000 0.000 0.281 177 V C 0.409 176.574 176.094 0.120 0.000 1.041 177 V CA -0.468 61.683 62.300 -0.249 0.000 1.016 177 V CB 1.038 32.562 31.823 -0.498 0.000 0.984 177 V HN 0.275 nan 8.190 nan 0.000 0.478 178 V N 6.046 126.119 119.914 0.266 0.000 2.481 178 V HA 0.281 4.401 4.120 0.000 0.000 0.286 178 V C 0.313 176.522 176.094 0.192 0.000 1.042 178 V CA -0.691 61.781 62.300 0.287 0.000 0.928 178 V CB 1.639 33.647 31.823 0.307 0.000 0.986 178 V HN 0.608 nan 8.190 nan 0.000 0.462 179 V N 4.616 124.615 119.914 0.141 0.000 2.694 179 V HA 0.365 4.485 4.120 0.000 0.000 0.306 179 V C 1.501 177.692 176.094 0.162 0.000 1.054 179 V CA 1.787 64.167 62.300 0.132 0.000 1.161 179 V CB 0.186 32.076 31.823 0.113 0.000 0.916 179 V HN 1.322 nan 8.190 nan 0.000 0.490 180 G N 3.577 112.482 108.800 0.175 0.000 2.213 180 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 180 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 180 G C -0.032 175.029 174.900 0.270 0.000 0.991 180 G CA 0.056 45.282 45.100 0.210 0.000 0.629 180 G HN 0.682 nan 8.290 nan 0.000 0.517 181 D N 1.286 121.827 120.400 0.235 0.000 2.399 181 D HA 0.454 5.094 4.640 0.000 0.000 0.241 181 D C 0.715 176.891 176.300 -0.206 0.000 1.133 181 D CA 0.394 54.452 54.000 0.097 0.000 0.890 181 D CB 0.601 41.530 40.800 0.215 0.000 1.201 181 D HN 0.351 nan 8.370 nan 0.000 0.432 182 K N 0.719 120.632 120.400 -0.811 0.000 2.183 182 K HA 0.488 4.808 4.320 0.000 0.000 0.274 182 K C -0.335 176.005 176.600 -0.435 0.000 1.009 182 K CA -0.784 55.137 56.287 -0.610 0.000 0.888 182 K CB 1.486 33.476 32.500 -0.850 0.000 1.078 182 K HN 0.272 nan 8.250 nan 0.000 0.459 183 V N 0.121 119.945 119.914 -0.150 0.000 3.141 183 V HA 0.611 4.731 4.120 0.000 0.000 0.312 183 V C -0.611 175.554 176.094 0.119 0.000 1.157 183 V CA -1.164 61.180 62.300 0.074 0.000 1.041 183 V CB 1.586 33.507 31.823 0.162 0.000 1.071 183 V HN 0.608 nan 8.190 nan 0.000 0.441 184 I N 2.020 122.714 120.570 0.207 0.000 2.377 184 I HA 0.448 4.618 4.170 0.000 0.000 0.293 184 I C -0.670 175.568 176.117 0.202 0.000 0.987 184 I CA -0.473 60.969 61.300 0.236 0.000 1.185 184 I CB 1.637 39.775 38.000 0.230 0.000 1.341 184 I HN 0.445 nan 8.210 nan 0.000 0.455 185 L N 6.615 127.945 121.223 0.178 0.000 2.276 185 L HA 0.406 4.746 4.340 0.000 0.000 0.286 185 L C -0.264 176.653 176.870 0.078 0.000 1.024 185 L CA -0.326 54.532 54.840 0.029 0.000 0.826 185 L CB 0.692 42.602 42.059 -0.248 0.000 1.211 185 L HN 0.540 nan 8.230 nan 0.000 0.422 186 N N 5.616 124.397 118.700 0.135 0.000 2.518 186 N HA 0.329 5.069 4.740 0.000 0.000 0.254 186 N C -2.630 172.967 175.510 0.146 0.000 0.979 186 N CA -1.742 51.412 53.050 0.173 0.000 0.930 186 N CB 2.157 40.798 38.487 0.256 0.000 1.152 186 N HN 0.195 nan 8.380 nan 0.000 0.505 187 P HA -0.043 nan 4.420 nan 0.000 0.264 187 P C 1.152 178.451 177.300 -0.002 0.000 1.193 187 P CA -0.119 62.973 63.100 -0.013 0.000 0.763 187 P CB 1.225 32.908 31.700 -0.028 0.000 0.810 188 V N 3.434 123.255 119.914 -0.154 0.000 2.287 188 V HA -0.269 3.852 4.120 0.000 0.000 0.248 188 V C 2.450 178.571 176.094 0.044 0.000 1.053 188 V CA 2.599 64.781 62.300 -0.197 0.000 1.027 188 V CB -1.323 30.319 31.823 -0.301 0.000 0.646 188 V HN 0.574 nan 8.190 nan 0.000 0.447 189 N N -0.071 118.630 118.700 0.003 0.000 2.220 189 N HA -0.017 4.723 4.740 0.000 0.000 0.182 189 N C 1.751 177.259 175.510 -0.003 0.000 1.023 189 N CA 1.360 54.404 53.050 -0.010 0.000 0.856 189 N CB -0.320 38.101 38.487 -0.109 0.000 0.997 189 N HN 0.359 nan 8.380 nan 0.000 0.429 190 A N -0.546 122.263 122.820 -0.020 0.000 1.902 190 A HA 0.170 4.491 4.320 0.000 0.000 0.217 190 A C 1.793 179.394 177.584 0.028 0.000 1.181 190 A CA 1.754 53.786 52.037 -0.008 0.000 0.623 190 A CB -1.083 17.904 19.000 -0.022 0.000 0.818 190 A HN 0.588 nan 8.150 nan 0.000 0.443 191 G N -2.780 106.058 108.800 0.063 0.000 2.179 191 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 191 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 191 G C -0.053 174.893 174.900 0.077 0.000 0.977 191 G CA 0.505 45.659 45.100 0.090 0.000 0.641 191 G HN 0.604 nan 8.290 nan 0.000 0.533 192 Q N -0.103 119.735 119.800 0.063 0.000 2.347 192 Q HA 0.462 4.802 4.340 0.000 0.000 0.271 192 Q C -2.761 173.285 176.000 0.076 0.000 1.064 192 Q CA -1.939 53.898 55.803 0.057 0.000 0.800 192 Q CB 2.501 31.256 28.738 0.030 0.000 1.304 192 Q HN 0.133 nan 8.270 nan 0.000 0.438 193 P HA 0.012 nan 4.420 nan 0.000 0.268 193 P C -0.208 177.195 177.300 0.172 0.000 1.208 193 P CA 0.012 63.196 63.100 0.140 0.000 0.777 193 P CB 0.518 32.315 31.700 0.160 0.000 0.875 194 L N 2.874 124.215 121.223 0.197 0.000 2.455 194 L HA 0.101 4.441 4.340 0.000 0.000 0.272 194 L C 0.772 177.942 176.870 0.499 0.000 1.174 194 L CA 0.304 55.283 54.840 0.232 0.000 0.869 194 L CB -0.297 41.747 42.059 -0.024 0.000 1.130 194 L HN 0.552 nan 8.230 nan 0.000 0.474 195 H N 3.141 122.375 119.070 0.273 0.000 2.529 195 H HA 0.540 5.096 4.556 0.000 0.000 0.348 195 H C -0.605 174.829 175.328 0.176 0.000 1.079 195 H CA -0.728 55.436 56.048 0.194 0.000 1.198 195 H CB 1.711 31.534 29.762 0.101 0.000 1.521 195 H HN 0.601 nan 8.280 nan 0.000 0.514 196 A N 4.663 127.290 122.820 -0.321 0.000 2.506 196 A HA 0.432 4.752 4.320 0.000 0.000 0.320 196 A C 0.282 177.443 177.584 -0.706 0.000 1.424 196 A CA -0.040 51.762 52.037 -0.391 0.000 1.044 196 A CB -0.785 17.951 19.000 -0.441 0.000 1.140 196 A HN 0.821 nan 8.150 nan 0.000 0.538 197 S N 1.521 116.834 115.700 -0.646 0.000 2.655 197 S HA 0.248 4.718 4.470 0.000 0.000 0.265 197 S C 0.502 175.050 174.600 -0.086 0.000 1.240 197 S CA -0.206 57.770 58.200 -0.372 0.000 0.986 197 S CB 0.728 63.965 63.200 0.060 0.000 0.985 197 S HN 0.577 nan 8.310 nan 0.000 0.562 198 N N -0.734 117.980 118.700 0.024 0.000 2.273 198 N HA 0.194 4.934 4.740 0.000 0.000 0.231 198 N C -1.582 173.884 175.510 -0.074 0.000 1.134 198 N CA -0.454 52.569 53.050 -0.046 0.000 0.856 198 N CB -0.368 38.068 38.487 -0.085 0.000 1.068 198 N HN 0.624 nan 8.380 nan 0.000 0.510 199 Y N 1.232 121.520 120.300 -0.020 0.000 2.539 199 Y HA 0.134 4.684 4.550 0.000 0.000 0.352 199 Y C 0.651 176.546 175.900 -0.008 0.000 1.004 199 Y CA -0.609 57.489 58.100 -0.003 0.000 1.278 199 Y CB 0.296 38.761 38.460 0.009 0.000 1.136 199 Y HN 0.143 nan 8.280 nan 0.000 0.528 200 E N 2.820 123.062 120.200 0.070 0.000 2.360 200 E HA 0.209 4.560 4.350 0.000 0.000 0.269 200 E C -1.472 175.169 176.600 0.068 0.000 1.022 200 E CA -0.430 55.999 56.400 0.049 0.000 0.887 200 E CB 0.536 30.244 29.700 0.014 0.000 0.990 200 E HN 0.473 nan 8.360 nan 0.000 0.426 201 L N 4.771 126.025 121.223 0.051 0.000 2.283 201 L HA 0.139 4.479 4.340 0.000 0.000 0.287 201 L C 1.339 178.228 176.870 0.032 0.000 1.073 201 L CA 0.454 55.319 54.840 0.043 0.000 0.822 201 L CB 1.021 43.100 42.059 0.032 0.000 1.186 201 L HN 0.814 nan 8.230 nan 0.000 0.436 202 S N 1.038 116.757 115.700 0.031 0.000 2.383 202 S HA -0.195 4.275 4.470 0.000 0.000 0.229 202 S C 1.234 175.845 174.600 0.018 0.000 1.030 202 S CA 1.239 59.453 58.200 0.023 0.000 1.002 202 S CB -0.321 62.893 63.200 0.023 0.000 0.829 202 S HN 0.757 nan 8.310 nan 0.000 0.467 203 D N 0.968 121.379 120.400 0.017 0.000 2.349 203 D HA 0.036 4.676 4.640 0.000 0.000 0.224 203 D C -0.365 175.943 176.300 0.014 0.000 1.029 203 D CA 0.132 54.140 54.000 0.013 0.000 0.879 203 D CB -0.754 40.053 40.800 0.011 0.000 0.906 203 D HN 0.537 nan 8.370 nan 0.000 0.528 204 N N 0.188 118.898 118.700 0.017 0.000 2.725 204 N HA 0.416 5.156 4.740 0.000 0.000 0.248 204 N C -1.124 174.399 175.510 0.021 0.000 1.402 204 N CA -0.368 52.692 53.050 0.018 0.000 0.766 204 N CB 1.694 40.191 38.487 0.017 0.000 1.223 204 N HN 0.196 nan 8.380 nan 0.000 0.515 205 A N 0.415 123.247 122.820 0.019 0.000 2.584 205 A HA 0.427 4.747 4.320 0.000 0.000 0.239 205 A C 1.630 179.228 177.584 0.023 0.000 1.043 205 A CA 1.243 53.291 52.037 0.019 0.000 0.756 205 A CB -0.395 18.615 19.000 0.017 0.000 0.963 205 A HN 0.953 nan 8.150 nan 0.000 0.511 206 G N 0.742 109.555 108.800 0.021 0.000 2.234 206 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 206 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 206 G C 0.354 175.270 174.900 0.028 0.000 0.997 206 G CA 0.153 45.268 45.100 0.024 0.000 0.623 206 G HN 1.248 nan 8.290 nan 0.000 0.514 207 C N 2.738 122.055 119.300 0.029 0.000 2.388 207 C HA 0.746 5.206 4.460 0.000 0.000 0.362 207 C C 0.274 175.282 174.990 0.030 0.000 1.266 207 C CA -0.986 58.052 59.018 0.033 0.000 2.028 207 C CB 1.207 28.967 27.740 0.033 0.000 2.440 207 C HN 0.367 nan 8.230 nan 0.000 0.547 208 K N 2.098 122.514 120.400 0.027 0.000 2.207 208 K HA 0.364 4.684 4.320 0.000 0.000 0.255 208 K C -0.158 176.462 176.600 0.034 0.000 0.941 208 K CA -0.358 55.946 56.287 0.029 0.000 0.825 208 K CB 1.479 33.977 32.500 -0.003 0.000 1.119 208 K HN 0.829 nan 8.250 nan 0.000 0.430 209 E N 1.870 122.103 120.200 0.055 0.000 2.384 209 E HA 0.094 4.444 4.350 0.000 0.000 0.266 209 E C -0.902 175.708 176.600 0.017 0.000 1.012 209 E CA -0.341 56.081 56.400 0.037 0.000 0.901 209 E CB 0.773 30.495 29.700 0.036 0.000 0.967 209 E HN 0.133 nan 8.360 nan 0.000 0.435 210 V N 5.547 125.476 119.914 0.026 0.000 2.394 210 V HA 0.288 4.408 4.120 0.000 0.000 0.282 210 V C -0.126 175.993 176.094 0.041 0.000 1.031 210 V CA -0.425 61.905 62.300 0.050 0.000 0.881 210 V CB 1.041 32.917 31.823 0.087 0.000 0.982 210 V HN 0.882 nan 8.190 nan 0.000 0.451 211 N N 2.694 121.441 118.700 0.079 0.000 3.278 211 N HA 0.535 5.275 4.740 0.000 0.000 0.307 211 N C -1.046 174.536 175.510 0.120 0.000 1.551 211 N CA -0.768 52.324 53.050 0.071 0.000 0.794 211 N CB 1.939 40.454 38.487 0.047 0.000 1.770 211 N HN 0.386 nan 8.380 nan 0.000 0.612 212 S N -0.430 115.313 115.700 0.072 0.000 2.596 212 S HA 0.779 5.249 4.470 0.000 0.000 0.318 212 S C -1.363 173.262 174.600 0.041 0.000 1.097 212 S CA -0.506 57.735 58.200 0.068 0.000 1.080 212 S CB -0.170 63.043 63.200 0.022 0.000 0.991 212 S HN 0.704 nan 8.310 nan 0.000 0.471 213 V N 4.355 124.288 119.914 0.032 0.000 3.278 213 V HA 0.441 4.561 4.120 0.000 0.000 0.288 213 V C -1.074 174.980 176.094 -0.067 0.000 1.514 213 V CA -1.050 61.229 62.300 -0.035 0.000 1.051 213 V CB 2.100 33.876 31.823 -0.079 0.000 1.163 213 V HN 0.968 nan 8.190 nan 0.000 0.458 214 N N 2.629 121.292 118.700 -0.062 0.000 2.374 214 N HA 0.378 5.118 4.740 0.000 0.000 0.269 214 N C -0.506 174.941 175.510 -0.105 0.000 1.310 214 N CA 1.073 54.094 53.050 -0.049 0.000 0.877 214 N CB -0.090 38.377 38.487 -0.032 0.000 1.096 214 N HN 1.133 nan 8.380 nan 0.000 0.484 215 C N 1.494 120.758 119.300 -0.059 0.000 3.249 215 C HA 0.488 4.948 4.460 0.000 0.000 0.350 215 C C -0.047 174.964 174.990 0.036 0.000 1.431 215 C CA -1.131 57.847 59.018 -0.066 0.000 1.209 215 C CB 0.727 28.354 27.740 -0.189 0.000 1.546 215 C HN 0.766 nan 8.230 nan 0.000 0.450 216 N N -0.200 118.537 118.700 0.061 0.000 2.282 216 N HA 0.163 4.903 4.740 0.000 0.000 0.240 216 N C -0.450 175.105 175.510 0.075 0.000 1.182 216 N CA -0.171 52.948 53.050 0.115 0.000 0.874 216 N CB 0.710 39.275 38.487 0.129 0.000 1.126 216 N HN 0.702 nan 8.380 nan 0.000 0.516 217 T N 1.377 115.948 114.554 0.027 0.000 2.902 217 T HA 0.076 4.426 4.350 0.000 0.000 0.301 217 T C 0.624 175.135 174.700 -0.315 0.000 1.012 217 T CA 0.154 62.155 62.100 -0.166 0.000 1.151 217 T CB 0.695 69.481 68.868 -0.137 0.000 0.946 217 T HN 0.195 nan 8.240 nan 0.000 0.542 218 S N 2.224 117.554 115.700 -0.617 0.000 2.621 218 S HA 0.724 5.194 4.470 0.000 0.000 0.302 218 S C -1.531 172.608 174.600 -0.769 0.000 1.093 218 S CA -1.100 56.659 58.200 -0.736 0.000 1.017 218 S CB 1.137 63.495 63.200 -1.404 0.000 1.077 218 S HN 0.720 nan 8.310 nan 0.000 0.517 219 W N 0.946 122.070 121.300 -0.293 0.000 2.554 219 W HA 0.496 5.156 4.660 0.000 0.000 0.324 219 W C -0.092 176.349 176.519 -0.130 0.000 1.018 219 W CA -0.698 56.544 57.345 -0.171 0.000 1.243 219 W CB 1.559 30.945 29.460 -0.123 0.000 1.345 219 W HN 0.675 nan 8.180 nan 0.000 0.441 220 K N 4.233 124.711 120.400 0.129 0.000 2.276 220 K HA 0.351 4.671 4.320 0.000 0.000 0.285 220 K C -0.416 176.319 176.600 0.225 0.000 1.062 220 K CA -0.422 55.944 56.287 0.131 0.000 0.918 220 K CB 0.517 33.111 32.500 0.155 0.000 1.055 220 K HN 0.364 nan 8.250 nan 0.000 0.477 221 I N 3.823 124.498 120.570 0.174 0.000 2.315 221 I HA 0.224 4.394 4.170 0.000 0.000 0.291 221 I C -0.422 175.819 176.117 0.207 0.000 1.006 221 I CA -0.529 60.885 61.300 0.189 0.000 1.265 221 I CB 0.590 38.662 38.000 0.120 0.000 1.387 221 I HN 0.639 nan 8.210 nan 0.000 0.475 222 N N 5.197 124.054 118.700 0.262 0.000 2.240 222 N HA 0.631 5.371 4.740 0.000 0.000 0.302 222 N C -0.522 175.144 175.510 0.261 0.000 1.106 222 N CA -0.720 52.481 53.050 0.252 0.000 0.778 222 N CB 2.546 41.206 38.487 0.288 0.000 1.431 222 N HN 0.384 nan 8.380 nan 0.000 0.479 223 L N 0.766 122.121 121.223 0.220 0.000 2.490 223 L HA 0.455 4.795 4.340 0.000 0.000 0.245 223 L C -0.065 176.990 176.870 0.308 0.000 1.185 223 L CA -0.403 54.576 54.840 0.232 0.000 0.813 223 L CB 0.268 42.431 42.059 0.173 0.000 1.233 223 L HN 0.437 nan 8.230 nan 0.000 0.489 224 F N 0.000 120.024 119.950 0.124 0.000 2.286 224 F HA 0.000 4.527 4.527 0.000 0.000 0.279 224 F CA 0.000 58.077 58.000 0.129 0.000 1.383 224 F CB 0.000 39.066 39.000 0.110 0.000 1.145 224 F HN 0.000 nan 8.300 nan 0.000 0.574