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 2eix_1_A DATA FIRST_RESID 39 DATA SEQUENCE KREPALNPNE YKKFMLREKQ IINHNTRLFR FNLHHPEDVV GLPIGQHMSV DATA SEQUENCE KATVDGKEIY RPYTPVSSDD EKGYFDLIIK VYEKGQMSQY IDHLNPGDFL DATA SEQUENCE QVRGPKGQFD YKPNMVKEMG MIAGGTGITP MLQVARAIIK NPKEKTIINL DATA SEQUENCE IFANVNEDDI LLRTELDDMA KKYSNFKVYY VLNNPPAGWT GGVGFVSADM DATA SEQUENCE IKQHFSPPSS DIKVMMCGPP MMNKAMQGHL ETLGYTPEQW FIF 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 39 K HA 0.000 nan 4.320 nan 0.000 0.191 39 K C 0.000 176.586 176.600 -0.024 0.000 0.988 39 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 39 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 40 R N 1.264 121.739 120.500 -0.042 0.000 2.528 40 R HA 0.287 4.590 4.340 -0.062 0.000 0.271 40 R C 0.263 176.556 176.300 -0.011 0.000 1.056 40 R CA -0.699 55.385 56.100 -0.027 0.000 1.117 40 R CB 1.190 31.457 30.300 -0.055 0.000 1.085 40 R HN 0.446 nan 8.270 nan 0.000 0.530 41 E N 1.818 122.022 120.200 0.007 0.000 2.392 41 E HA 0.099 4.412 4.350 -0.062 0.000 0.259 41 E C -1.979 174.625 176.600 0.006 0.000 1.108 41 E CA -1.492 54.913 56.400 0.008 0.000 0.916 41 E CB 0.241 29.951 29.700 0.017 0.000 0.989 41 E HN 0.307 nan 8.360 nan 0.000 0.432 42 P HA -0.072 nan 4.420 nan 0.000 0.269 42 P C -0.210 177.095 177.300 0.007 0.000 1.217 42 P CA 0.148 63.244 63.100 -0.007 0.000 0.783 42 P CB 0.554 32.243 31.700 -0.019 0.000 0.898 43 A N 2.196 125.021 122.820 0.009 0.000 1.930 43 A HA -0.032 4.250 4.320 -0.062 0.000 0.217 43 A C 0.861 178.497 177.584 0.086 0.000 1.175 43 A CA 1.248 53.314 52.037 0.048 0.000 0.627 43 A CB -0.760 18.263 19.000 0.040 0.000 0.815 43 A HN 0.479 nan 8.150 nan 0.000 0.443 44 L N -0.170 121.053 121.223 0.000 0.000 2.334 44 L HA 0.382 4.685 4.340 -0.062 0.000 0.273 44 L C -0.188 176.669 176.870 -0.022 0.000 1.013 44 L CA -0.737 54.100 54.840 -0.004 0.000 0.816 44 L CB 1.415 43.410 42.059 -0.106 0.000 1.278 44 L HN 0.283 nan 8.230 nan 0.000 0.431 45 N N 2.620 121.306 118.700 -0.024 0.000 2.342 45 N HA 0.338 5.041 4.740 -0.062 0.000 0.293 45 N C -2.230 173.223 175.510 -0.096 0.000 1.026 45 N CA -1.766 51.255 53.050 -0.048 0.000 0.857 45 N CB 2.932 41.402 38.487 -0.028 0.000 1.256 45 N HN 0.270 nan 8.380 nan 0.000 0.484 46 P HA 0.018 nan 4.420 nan 0.000 0.226 46 P C 0.043 177.257 177.300 -0.144 0.000 1.153 46 P CA 1.182 64.209 63.100 -0.122 0.000 0.777 46 P CB 0.475 32.121 31.700 -0.090 0.000 0.794 47 N N -1.051 117.581 118.700 -0.115 0.000 2.368 47 N HA 0.053 4.755 4.740 -0.062 0.000 0.178 47 N C 0.258 175.706 175.510 -0.103 0.000 1.076 47 N CA 0.139 53.131 53.050 -0.097 0.000 0.889 47 N CB 0.388 38.846 38.487 -0.049 0.000 1.040 47 N HN 0.126 nan 8.380 nan 0.000 0.463 48 E N 0.427 120.557 120.200 -0.116 0.000 2.256 48 E HA 0.181 4.493 4.350 -0.062 0.000 0.268 48 E C -1.272 175.275 176.600 -0.087 0.000 0.877 48 E CA -0.581 55.791 56.400 -0.046 0.000 0.757 48 E CB 1.612 31.319 29.700 0.012 0.000 1.183 48 E HN 0.124 nan 8.360 nan 0.000 0.418 49 Y N 1.569 121.910 120.300 0.069 0.000 2.497 49 Y HA 0.111 4.612 4.550 -0.083 0.000 0.334 49 Y C 0.823 176.768 175.900 0.075 0.000 1.199 49 Y CA 0.465 58.623 58.100 0.096 0.000 1.425 49 Y CB 0.681 39.201 38.460 0.101 0.000 1.291 49 Y HN 0.144 nan 8.280 nan 0.000 0.562 50 K N 2.478 123.022 120.400 0.240 0.000 2.340 50 K HA 0.458 4.741 4.320 -0.062 0.000 0.244 50 K C -1.040 175.567 176.600 0.011 0.000 0.973 50 K CA -1.260 55.064 56.287 0.062 0.000 0.828 50 K CB 2.068 34.529 32.500 -0.065 0.000 1.226 50 K HN 0.448 nan 8.250 nan 0.000 0.437 51 K N 1.474 121.776 120.400 -0.164 0.000 2.201 51 K HA 0.370 4.652 4.320 -0.062 0.000 0.278 51 K C -1.107 175.401 176.600 -0.153 0.000 1.027 51 K CA -0.297 55.934 56.287 -0.093 0.000 0.909 51 K CB 0.569 32.852 32.500 -0.362 0.000 1.062 51 K HN 0.302 nan 8.250 nan 0.000 0.465 52 F N 2.367 122.612 119.950 0.490 0.000 2.518 52 F HA 0.345 4.833 4.527 -0.066 0.000 0.323 52 F C 0.203 176.392 175.800 0.648 0.000 1.129 52 F CA -0.912 57.427 58.000 0.564 0.000 0.920 52 F CB 1.597 40.884 39.000 0.479 0.000 1.160 52 F HN 0.300 nan 8.300 nan 0.000 0.440 53 M N 4.458 124.477 119.600 0.698 0.000 2.200 53 M HA 0.309 4.752 4.480 -0.062 0.000 0.355 53 M C -0.772 175.671 176.300 0.238 0.000 1.283 53 M CA -0.966 54.516 55.300 0.304 0.000 1.124 53 M CB 0.774 33.465 32.600 0.152 0.000 1.625 53 M HN 0.628 nan 8.290 nan 0.000 0.463 54 L N 5.951 127.207 121.223 0.056 0.000 2.500 54 L HA 0.101 4.404 4.340 -0.062 0.000 0.272 54 L C 1.107 177.838 176.870 -0.231 0.000 1.149 54 L CA 0.864 55.545 54.840 -0.265 0.000 0.897 54 L CB 0.210 42.118 42.059 -0.252 0.000 1.178 54 L HN 0.877 nan 8.230 nan 0.000 0.473 55 R N 3.602 123.941 120.500 -0.269 0.000 2.057 55 R HA 0.111 4.414 4.340 -0.062 0.000 0.224 55 R C -0.262 175.918 176.300 -0.200 0.000 1.136 55 R CA 1.224 57.211 56.100 -0.188 0.000 0.968 55 R CB 0.358 30.555 30.300 -0.172 0.000 0.863 55 R HN 0.884 nan 8.270 nan 0.000 0.433 56 E N -0.383 119.668 120.200 -0.248 0.000 2.422 56 E HA 0.216 4.529 4.350 -0.062 0.000 0.280 56 E C -1.809 174.640 176.600 -0.252 0.000 1.091 56 E CA -1.117 55.155 56.400 -0.214 0.000 0.849 56 E CB 1.322 30.905 29.700 -0.195 0.000 1.353 56 E HN 0.142 nan 8.360 nan 0.000 0.449 57 K N 0.149 120.399 120.400 -0.249 0.000 2.508 57 K HA 0.453 4.736 4.320 -0.062 0.000 0.260 57 K C -1.323 175.084 176.600 -0.321 0.000 0.949 57 K CA -0.924 55.143 56.287 -0.367 0.000 0.834 57 K CB 2.523 34.743 32.500 -0.468 0.000 1.365 57 K HN 0.663 nan 8.250 nan 0.000 0.437 58 Q N 2.452 122.029 119.800 -0.372 0.000 2.359 58 Q HA 0.410 4.713 4.340 -0.062 0.000 0.274 58 Q C -1.263 174.572 176.000 -0.275 0.000 1.074 58 Q CA -0.896 54.748 55.803 -0.264 0.000 0.810 58 Q CB 1.743 30.364 28.738 -0.195 0.000 1.342 58 Q HN 0.698 nan 8.270 nan 0.000 0.427 59 I N 3.774 124.223 120.570 -0.201 0.000 2.556 59 I HA -0.035 4.098 4.170 -0.062 0.000 0.284 59 I C 0.560 176.599 176.117 -0.130 0.000 1.114 59 I CA -0.205 60.995 61.300 -0.166 0.000 1.418 59 I CB 0.618 38.545 38.000 -0.120 0.000 1.394 59 I HN 0.762 nan 8.210 nan 0.000 0.552 60 I N 4.463 124.960 120.570 -0.122 0.000 3.194 60 I HA 0.083 4.216 4.170 -0.062 0.000 0.271 60 I C 0.549 176.626 176.117 -0.067 0.000 1.150 60 I CA 0.989 62.239 61.300 -0.084 0.000 1.440 60 I CB -0.699 37.257 38.000 -0.074 0.000 1.276 60 I HN 0.763 nan 8.210 nan 0.000 0.457 61 N N -0.919 117.728 118.700 -0.088 0.000 3.344 61 N HA 0.007 4.709 4.740 -0.062 0.000 0.296 61 N C 0.913 176.364 175.510 -0.098 0.000 1.571 61 N CA -0.304 52.708 53.050 -0.062 0.000 0.844 61 N CB 0.031 38.490 38.487 -0.046 0.000 1.718 61 N HN 0.061 nan 8.380 nan 0.000 0.589 62 H N -0.606 118.431 119.070 -0.054 0.000 2.426 62 H HA -0.079 4.440 4.556 -0.062 0.000 0.298 62 H C -0.249 175.047 175.328 -0.054 0.000 1.107 62 H CA 2.184 58.201 56.048 -0.052 0.000 1.298 62 H CB -0.420 29.313 29.762 -0.048 0.000 1.377 62 H HN 0.715 nan 8.280 nan 0.000 0.519 63 N N -0.121 118.192 118.700 -0.645 0.000 2.240 63 N HA 0.087 4.789 4.740 -0.062 0.000 0.240 63 N C -0.874 174.473 175.510 -0.271 0.000 1.277 63 N CA -0.330 52.493 53.050 -0.378 0.000 0.873 63 N CB 0.475 38.715 38.487 -0.411 0.000 1.222 63 N HN 0.065 nan 8.380 nan 0.000 0.507 64 T N 0.368 114.786 114.554 -0.228 0.000 2.861 64 T HA 0.633 4.946 4.350 -0.062 0.000 0.287 64 T C -0.581 174.047 174.700 -0.120 0.000 1.003 64 T CA -0.504 61.519 62.100 -0.128 0.000 0.977 64 T CB 1.969 70.772 68.868 -0.108 0.000 0.996 64 T HN 0.043 nan 8.240 nan 0.000 0.448 65 R N 1.073 121.509 120.500 -0.108 0.000 2.837 65 R HA 0.749 5.052 4.340 -0.062 0.000 0.271 65 R C -1.530 174.564 176.300 -0.344 0.000 0.993 65 R CA -0.860 55.053 56.100 -0.312 0.000 0.931 65 R CB 1.447 31.413 30.300 -0.556 0.000 1.206 65 R HN 0.445 nan 8.270 nan 0.000 0.474 66 L N 1.916 122.878 121.223 -0.435 0.000 2.313 66 L HA 0.610 4.913 4.340 -0.062 0.000 0.283 66 L C -1.611 174.972 176.870 -0.479 0.000 1.013 66 L CA -0.052 54.628 54.840 -0.266 0.000 0.816 66 L CB 0.731 42.705 42.059 -0.142 0.000 1.236 66 L HN 0.490 nan 8.230 nan 0.000 0.419 67 F N 4.158 124.068 119.950 -0.068 0.000 2.482 67 F HA 0.578 5.070 4.527 -0.059 0.000 0.331 67 F C 0.130 175.755 175.800 -0.292 0.000 1.115 67 F CA -0.600 57.265 58.000 -0.225 0.000 0.955 67 F CB 1.574 40.476 39.000 -0.163 0.000 1.136 67 F HN 0.384 nan 8.300 nan 0.000 0.452 68 R N 3.541 123.850 120.500 -0.317 0.000 2.295 68 R HA 0.581 4.883 4.340 -0.062 0.000 0.324 68 R C -1.849 174.124 176.300 -0.546 0.000 0.968 68 R CA -0.402 55.520 56.100 -0.298 0.000 0.837 68 R CB 0.602 30.736 30.300 -0.275 0.000 1.133 68 R HN 0.525 nan 8.270 nan 0.000 0.450 69 F N 2.621 122.362 119.950 -0.348 0.000 2.443 69 F HA 0.377 4.871 4.527 -0.056 0.000 0.335 69 F C 0.375 176.049 175.800 -0.210 0.000 1.104 69 F CA -0.939 56.826 58.000 -0.392 0.000 1.013 69 F CB 1.410 39.917 39.000 -0.823 0.000 1.136 69 F HN 0.405 nan 8.300 nan 0.000 0.470 70 N N 3.441 122.263 118.700 0.203 0.000 2.513 70 N HA 0.271 4.973 4.740 -0.062 0.000 0.268 70 N C -0.267 175.555 175.510 0.520 0.000 1.180 70 N CA -0.154 53.080 53.050 0.307 0.000 0.948 70 N CB 0.954 39.600 38.487 0.265 0.000 1.083 70 N HN 0.490 nan 8.380 nan 0.000 0.455 71 L N 1.330 122.846 121.223 0.487 0.000 2.468 71 L HA 0.172 4.475 4.340 -0.062 0.000 0.254 71 L C 1.825 179.027 176.870 0.554 0.000 1.171 71 L CA -0.529 54.659 54.840 0.580 0.000 0.809 71 L CB 0.535 42.831 42.059 0.395 0.000 1.155 71 L HN 0.605 nan 8.230 nan 0.000 0.473 72 H N -1.620 117.661 119.070 0.353 0.000 2.502 72 H HA 0.010 4.529 4.556 -0.062 0.000 0.283 72 H C -0.007 175.456 175.328 0.224 0.000 1.015 72 H CA 0.249 56.431 56.048 0.222 0.000 1.298 72 H CB 0.381 30.236 29.762 0.155 0.000 1.411 72 H HN 0.326 nan 8.280 nan 0.000 0.556 73 H N -0.348 118.879 119.070 0.262 0.000 2.717 73 H HA 0.105 4.623 4.556 -0.063 0.000 0.366 73 H C -2.096 173.326 175.328 0.156 0.000 1.132 73 H CA -2.271 53.879 56.048 0.170 0.000 1.180 73 H CB 2.544 32.389 29.762 0.137 0.000 1.678 73 H HN -0.088 nan 8.280 nan 0.000 0.537 74 P HA -0.073 nan 4.420 nan 0.000 0.223 74 P C 0.396 177.843 177.300 0.246 0.000 1.144 74 P CA 1.157 64.343 63.100 0.143 0.000 0.783 74 P CB 0.363 32.072 31.700 0.015 0.000 0.771 75 E N -1.151 119.318 120.200 0.448 0.000 2.481 75 E HA 0.042 4.355 4.350 -0.062 0.000 0.198 75 E C -0.016 176.673 176.600 0.148 0.000 1.027 75 E CA -0.273 56.281 56.400 0.257 0.000 0.900 75 E CB 0.011 29.848 29.700 0.228 0.000 0.993 75 E HN 0.256 nan 8.360 nan 0.000 0.482 76 D N 1.107 121.618 120.400 0.185 0.000 2.362 76 D HA 0.072 4.675 4.640 -0.062 0.000 0.242 76 D C -0.028 176.314 176.300 0.071 0.000 1.132 76 D CA 0.049 54.116 54.000 0.111 0.000 0.907 76 D CB 1.425 42.328 40.800 0.172 0.000 1.195 76 D HN -0.099 nan 8.370 nan 0.000 0.429 77 V N -0.716 119.214 119.914 0.025 0.000 2.960 77 V HA 0.357 4.439 4.120 -0.062 0.000 0.315 77 V C 0.992 177.070 176.094 -0.028 0.000 1.087 77 V CA -0.880 61.411 62.300 -0.015 0.000 0.982 77 V CB 1.527 33.326 31.823 -0.040 0.000 1.039 77 V HN 0.312 nan 8.190 nan 0.000 0.437 78 V N 2.833 122.709 119.914 -0.063 0.000 2.407 78 V HA 0.157 4.239 4.120 -0.062 0.000 0.248 78 V C 1.921 177.927 176.094 -0.146 0.000 1.055 78 V CA 2.714 64.930 62.300 -0.141 0.000 1.049 78 V CB -0.583 31.100 31.823 -0.234 0.000 0.662 78 V HN 2.479 nan 8.190 nan 0.000 0.455 79 G N -0.059 108.675 108.800 -0.110 0.000 2.182 79 G HA2 -0.219 3.704 3.960 -0.062 0.000 0.248 79 G HA3 -0.219 3.704 3.960 -0.062 0.000 0.248 79 G C -0.130 174.709 174.900 -0.102 0.000 1.042 79 G CA 0.304 45.350 45.100 -0.091 0.000 0.775 79 G HN 0.564 nan 8.290 nan 0.000 0.501 80 L N 0.824 121.975 121.223 -0.119 0.000 2.281 80 L HA 0.373 4.675 4.340 -0.062 0.000 0.285 80 L C -1.341 175.478 176.870 -0.085 0.000 1.074 80 L CA -2.004 52.769 54.840 -0.111 0.000 0.817 80 L CB 0.928 42.912 42.059 -0.125 0.000 1.168 80 L HN -0.031 nan 8.230 nan 0.000 0.434 81 P HA 0.089 nan 4.420 nan 0.000 0.271 81 P C -0.259 177.017 177.300 -0.039 0.000 1.233 81 P CA -0.315 62.764 63.100 -0.034 0.000 0.789 81 P CB 0.541 32.242 31.700 0.002 0.000 0.951 82 I N 0.840 121.389 120.570 -0.036 0.000 2.598 82 I HA 0.153 4.286 4.170 -0.062 0.000 0.284 82 I C 1.542 177.615 176.117 -0.074 0.000 1.140 82 I CA 1.243 62.477 61.300 -0.110 0.000 1.420 82 I CB -0.633 37.254 38.000 -0.189 0.000 1.387 82 I HN 0.736 nan 8.210 nan 0.000 0.553 83 G N 4.140 112.804 108.800 -0.226 0.000 2.176 83 G HA2 -0.198 3.725 3.960 -0.062 0.000 0.232 83 G HA3 -0.198 3.725 3.960 -0.062 0.000 0.232 83 G C 0.060 175.027 174.900 0.112 0.000 0.986 83 G CA -0.424 44.499 45.100 -0.294 0.000 0.643 83 G HN 0.583 nan 8.290 nan 0.000 0.522 84 Q N -0.476 119.354 119.800 0.051 0.000 2.378 84 Q HA 0.677 4.979 4.340 -0.062 0.000 0.276 84 Q C -0.034 175.974 176.000 0.012 0.000 1.083 84 Q CA -0.734 55.083 55.803 0.023 0.000 0.856 84 Q CB 1.485 30.195 28.738 -0.047 0.000 1.383 84 Q HN 0.780 nan 8.270 nan 0.000 0.458 85 H N -1.925 117.158 119.070 0.021 0.000 2.908 85 H HA 0.664 5.173 4.556 -0.080 0.000 0.350 85 H C -0.816 174.485 175.328 -0.046 0.000 1.217 85 H CA -1.251 54.787 56.048 -0.016 0.000 1.168 85 H CB 0.900 30.670 29.762 0.013 0.000 1.891 85 H HN 0.590 nan 8.280 nan 0.000 0.566 86 M N 0.148 119.812 119.600 0.107 0.000 2.528 86 M HA 0.588 5.030 4.480 -0.062 0.000 0.318 86 M C -0.646 175.767 176.300 0.189 0.000 1.195 86 M CA -0.858 54.460 55.300 0.030 0.000 1.000 86 M CB 2.064 34.585 32.600 -0.131 0.000 1.615 86 M HN 0.492 nan 8.290 nan 0.000 0.469 87 S N 1.451 117.237 115.700 0.143 0.000 2.498 87 S HA 0.658 5.091 4.470 -0.062 0.000 0.317 87 S C -1.106 173.698 174.600 0.340 0.000 1.090 87 S CA -0.624 57.716 58.200 0.234 0.000 1.089 87 S CB 1.180 64.486 63.200 0.176 0.000 0.997 87 S HN 0.593 nan 8.310 nan 0.000 0.470 88 V N 5.405 125.544 119.914 0.374 0.000 2.581 88 V HA 0.612 4.694 4.120 -0.062 0.000 0.303 88 V C -0.051 176.208 176.094 0.274 0.000 1.041 88 V CA -0.772 61.738 62.300 0.349 0.000 0.907 88 V CB 1.877 33.892 31.823 0.321 0.000 0.994 88 V HN 0.879 nan 8.190 nan 0.000 0.442 89 K N 3.044 123.491 120.400 0.079 0.000 2.316 89 K HA 0.892 5.175 4.320 -0.062 0.000 0.251 89 K C -0.947 175.455 176.600 -0.329 0.000 0.934 89 K CA -0.388 55.743 56.287 -0.261 0.000 0.802 89 K CB 2.164 34.271 32.500 -0.655 0.000 1.171 89 K HN 0.864 nan 8.250 nan 0.000 0.426 90 A N 1.624 124.152 122.820 -0.488 0.000 2.569 90 A HA 0.601 4.883 4.320 -0.062 0.000 0.290 90 A C -1.296 175.952 177.584 -0.561 0.000 1.136 90 A CA -0.785 50.869 52.037 -0.639 0.000 0.710 90 A CB 1.905 20.170 19.000 -1.224 0.000 1.303 90 A HN 0.599 nan 8.150 nan 0.000 0.413 91 T N 1.102 115.364 114.554 -0.486 0.000 2.758 91 T HA 0.562 4.875 4.350 -0.062 0.000 0.285 91 T C -0.929 173.640 174.700 -0.219 0.000 0.981 91 T CA -0.180 61.751 62.100 -0.282 0.000 0.965 91 T CB 0.757 69.535 68.868 -0.151 0.000 0.927 91 T HN 0.594 nan 8.240 nan 0.000 0.448 92 V N 3.437 123.250 119.914 -0.170 0.000 2.483 92 V HA 0.326 4.408 4.120 -0.062 0.000 0.297 92 V C 0.300 176.362 176.094 -0.053 0.000 1.027 92 V CA -0.843 61.411 62.300 -0.077 0.000 0.855 92 V CB 1.383 33.160 31.823 -0.076 0.000 0.995 92 V HN 1.028 nan 8.190 nan 0.000 0.424 93 D N 4.168 124.555 120.400 -0.023 0.000 2.708 93 D HA -0.164 4.439 4.640 -0.062 0.000 0.236 93 D C 1.238 177.522 176.300 -0.027 0.000 1.146 93 D CA 2.132 56.120 54.000 -0.019 0.000 0.662 93 D CB -0.972 39.818 40.800 -0.016 0.000 1.059 93 D HN 1.528 nan 8.370 nan 0.000 0.428 94 G N -0.754 108.026 108.800 -0.033 0.000 2.176 94 G HA2 -0.342 3.581 3.960 -0.062 0.000 0.253 94 G HA3 -0.342 3.581 3.960 -0.062 0.000 0.253 94 G C 0.356 175.226 174.900 -0.048 0.000 0.979 94 G CA 0.620 45.700 45.100 -0.033 0.000 0.641 94 G HN 0.597 nan 8.290 nan 0.000 0.530 95 K N 0.405 120.762 120.400 -0.071 0.000 2.375 95 K HA 0.490 4.773 4.320 -0.062 0.000 0.249 95 K C -0.380 176.124 176.600 -0.161 0.000 0.942 95 K CA -0.806 55.430 56.287 -0.086 0.000 0.806 95 K CB 1.768 34.230 32.500 -0.063 0.000 1.227 95 K HN 0.233 nan 8.250 nan 0.000 0.430 96 E N 3.082 123.160 120.200 -0.203 0.000 2.289 96 E HA 0.199 4.512 4.350 -0.062 0.000 0.278 96 E C -0.185 176.081 176.600 -0.556 0.000 1.032 96 E CA -0.279 55.871 56.400 -0.417 0.000 0.854 96 E CB 0.814 30.256 29.700 -0.430 0.000 1.046 96 E HN 0.420 nan 8.360 nan 0.000 0.409 97 I N -0.518 119.679 120.570 -0.622 0.000 2.797 97 I HA 0.551 4.684 4.170 -0.062 0.000 0.307 97 I C -1.190 174.540 176.117 -0.646 0.000 1.033 97 I CA -1.120 59.869 61.300 -0.517 0.000 1.071 97 I CB 1.271 39.134 38.000 -0.229 0.000 1.255 97 I HN 0.318 nan 8.210 nan 0.000 0.445 98 Y N 2.928 123.214 120.300 -0.023 0.000 2.386 98 Y HA 0.704 5.273 4.550 0.032 0.000 0.334 98 Y C -0.438 175.474 175.900 0.021 0.000 1.002 98 Y CA -0.872 57.239 58.100 0.019 0.000 1.068 98 Y CB 1.726 40.214 38.460 0.046 0.000 1.203 98 Y HN 0.415 nan 8.280 nan 0.000 0.443 99 R N 2.652 123.261 120.500 0.181 0.000 2.698 99 R HA 0.516 4.819 4.340 -0.062 0.000 0.275 99 R C -3.252 172.987 176.300 -0.102 0.000 1.001 99 R CA -2.211 53.894 56.100 0.008 0.000 0.896 99 R CB 2.342 32.615 30.300 -0.045 0.000 1.218 99 R HN 0.364 nan 8.270 nan 0.000 0.462 100 P HA 0.403 nan 4.420 nan 0.000 0.282 100 P C -1.295 175.572 177.300 -0.721 0.000 1.249 100 P CA -0.268 62.625 63.100 -0.344 0.000 0.806 100 P CB 0.820 32.221 31.700 -0.499 0.000 0.984 101 Y N -0.992 119.317 120.300 0.014 0.000 2.562 101 Y HA 0.423 4.939 4.550 -0.057 0.000 0.345 101 Y C 0.232 176.145 175.900 0.021 0.000 1.045 101 Y CA -0.459 57.653 58.100 0.020 0.000 1.028 101 Y CB 2.175 40.666 38.460 0.053 0.000 1.297 101 Y HN 0.151 nan 8.280 nan 0.000 0.463 102 T N 4.279 118.926 114.554 0.155 0.000 2.815 102 T HA 0.417 4.729 4.350 -0.062 0.000 0.289 102 T C -2.823 171.933 174.700 0.093 0.000 1.000 102 T CA -1.637 60.505 62.100 0.069 0.000 0.958 102 T CB 1.368 70.222 68.868 -0.024 0.000 0.944 102 T HN 0.147 nan 8.240 nan 0.000 0.442 103 P HA 0.086 nan 4.420 nan 0.000 0.269 103 P C 0.979 178.331 177.300 0.087 0.000 1.209 103 P CA -0.402 62.780 63.100 0.137 0.000 0.776 103 P CB 0.530 32.300 31.700 0.116 0.000 0.876 104 V N -1.040 118.948 119.914 0.122 0.000 3.647 104 V HA 0.078 4.160 4.120 -0.062 0.000 0.279 104 V C 0.514 176.652 176.094 0.073 0.000 1.314 104 V CA 0.196 62.540 62.300 0.075 0.000 1.125 104 V CB -1.044 30.829 31.823 0.084 0.000 0.907 104 V HN 0.501 nan 8.190 nan 0.000 0.434 105 S N 2.196 117.960 115.700 0.107 0.000 2.576 105 S HA 0.445 4.877 4.470 -0.062 0.000 0.276 105 S C 0.499 175.103 174.600 0.005 0.000 1.339 105 S CA 0.237 58.486 58.200 0.081 0.000 1.039 105 S CB 0.890 64.143 63.200 0.089 0.000 0.902 105 S HN 0.952 nan 8.310 nan 0.000 0.516 106 S N 1.004 116.694 115.700 -0.017 0.000 2.600 106 S HA 0.160 4.593 4.470 -0.062 0.000 0.265 106 S C 0.266 174.823 174.600 -0.072 0.000 1.325 106 S CA -0.524 57.648 58.200 -0.047 0.000 1.002 106 S CB 0.233 63.409 63.200 -0.040 0.000 0.921 106 S HN 0.663 nan 8.310 nan 0.000 0.554 107 D N 1.068 121.419 120.400 -0.080 0.000 2.221 107 D HA -0.088 4.515 4.640 -0.062 0.000 0.204 107 D C 1.121 177.373 176.300 -0.081 0.000 0.982 107 D CA 1.573 55.521 54.000 -0.087 0.000 0.857 107 D CB -0.349 40.394 40.800 -0.094 0.000 0.934 107 D HN 0.863 nan 8.370 nan 0.000 0.475 108 D N -0.302 120.055 120.400 -0.072 0.000 2.349 108 D HA -0.047 4.556 4.640 -0.062 0.000 0.214 108 D C 0.229 176.485 176.300 -0.074 0.000 1.063 108 D CA -0.068 53.897 54.000 -0.059 0.000 0.847 108 D CB -0.228 40.549 40.800 -0.037 0.000 0.933 108 D HN -0.086 nan 8.370 nan 0.000 0.513 109 E N 1.052 121.174 120.200 -0.130 0.000 2.376 109 E HA 0.149 4.462 4.350 -0.062 0.000 0.266 109 E C -0.261 176.192 176.600 -0.245 0.000 1.009 109 E CA 0.193 56.459 56.400 -0.223 0.000 0.902 109 E CB 0.958 30.366 29.700 -0.486 0.000 0.972 109 E HN 0.233 nan 8.360 nan 0.000 0.439 110 K N 0.186 120.512 120.400 -0.124 0.000 2.213 110 K HA 0.439 4.721 4.320 -0.062 0.000 0.270 110 K C 0.779 177.425 176.600 0.076 0.000 1.002 110 K CA 0.165 56.445 56.287 -0.012 0.000 0.868 110 K CB 1.486 34.020 32.500 0.057 0.000 1.093 110 K HN 0.661 nan 8.250 nan 0.000 0.454 111 G N 1.820 110.690 108.800 0.117 0.000 2.175 111 G HA2 -0.277 3.646 3.960 -0.062 0.000 0.244 111 G HA3 -0.277 3.646 3.960 -0.062 0.000 0.244 111 G C -0.538 174.563 174.900 0.336 0.000 0.982 111 G CA 0.772 46.015 45.100 0.238 0.000 0.641 111 G HN 0.671 nan 8.290 nan 0.000 0.527 112 Y N -1.548 118.842 120.300 0.150 0.000 2.689 112 Y HA 0.756 5.268 4.550 -0.063 0.000 0.333 112 Y C -0.667 175.356 175.900 0.204 0.000 1.208 112 Y CA -2.414 55.763 58.100 0.128 0.000 1.055 112 Y CB 0.469 38.950 38.460 0.036 0.000 1.304 112 Y HN 0.827 nan 8.280 nan 0.000 0.455 113 F N -0.485 119.614 119.950 0.249 0.000 2.603 113 F HA 0.843 5.335 4.527 -0.059 0.000 0.317 113 F C -1.538 174.493 175.800 0.385 0.000 1.066 113 F CA -1.087 57.004 58.000 0.152 0.000 0.941 113 F CB 1.880 40.888 39.000 0.014 0.000 1.291 113 F HN 0.377 nan 8.300 nan 0.000 0.472 114 D N 2.337 123.001 120.400 0.439 0.000 2.375 114 D HA 0.553 5.156 4.640 -0.062 0.000 0.247 114 D C -0.927 175.604 176.300 0.384 0.000 1.061 114 D CA -0.123 54.079 54.000 0.337 0.000 0.834 114 D CB 2.443 43.406 40.800 0.272 0.000 1.247 114 D HN 0.567 nan 8.370 nan 0.000 0.489 115 L N 2.276 123.743 121.223 0.406 0.000 2.322 115 L HA 0.543 4.845 4.340 -0.062 0.000 0.281 115 L C -0.015 177.051 176.870 0.326 0.000 1.014 115 L CA -0.948 54.114 54.840 0.370 0.000 0.815 115 L CB 2.149 44.427 42.059 0.365 0.000 1.247 115 L HN 0.229 nan 8.230 nan 0.000 0.421 116 I N 4.267 124.983 120.570 0.243 0.000 2.315 116 I HA 0.464 4.597 4.170 -0.062 0.000 0.291 116 I C -0.804 175.456 176.117 0.238 0.000 1.006 116 I CA -0.192 61.226 61.300 0.197 0.000 1.265 116 I CB 0.823 38.900 38.000 0.129 0.000 1.387 116 I HN 0.519 nan 8.210 nan 0.000 0.475 117 I N 7.751 128.483 120.570 0.270 0.000 2.499 117 I HA 0.316 4.448 4.170 -0.062 0.000 0.288 117 I C -0.550 175.678 176.117 0.185 0.000 1.048 117 I CA -0.828 60.641 61.300 0.282 0.000 1.062 117 I CB 1.901 40.088 38.000 0.312 0.000 1.238 117 I HN 0.501 nan 8.210 nan 0.000 0.426 118 K N 5.706 126.178 120.400 0.120 0.000 2.276 118 K HA 0.486 4.769 4.320 -0.062 0.000 0.283 118 K C -1.114 175.415 176.600 -0.118 0.000 1.044 118 K CA -0.395 55.845 56.287 -0.079 0.000 0.944 118 K CB 1.181 33.569 32.500 -0.187 0.000 1.012 118 K HN 0.371 nan 8.250 nan 0.000 0.472 119 V N 5.928 125.748 119.914 -0.156 0.000 2.370 119 V HA 0.224 4.306 4.120 -0.062 0.000 0.279 119 V C -0.811 175.179 176.094 -0.173 0.000 1.029 119 V CA -0.636 61.638 62.300 -0.043 0.000 0.870 119 V CB 0.376 32.219 31.823 0.035 0.000 0.984 119 V HN 0.629 nan 8.190 nan 0.000 0.451 120 Y N 2.623 122.979 120.300 0.093 0.000 2.352 120 Y HA 0.235 4.749 4.550 -0.060 0.000 0.326 120 Y C 1.646 177.594 175.900 0.081 0.000 1.166 120 Y CA -0.682 57.466 58.100 0.081 0.000 1.182 120 Y CB 1.200 39.708 38.460 0.079 0.000 1.216 120 Y HN 0.797 nan 8.280 nan 0.000 0.474 121 E N 0.790 121.124 120.200 0.224 0.000 2.085 121 E HA -0.183 4.129 4.350 -0.062 0.000 0.194 121 E C 0.242 176.928 176.600 0.143 0.000 0.994 121 E CA 1.425 57.917 56.400 0.153 0.000 0.801 121 E CB -0.009 29.764 29.700 0.121 0.000 0.743 121 E HN 0.325 nan 8.360 nan 0.000 0.453 122 K N 0.948 121.437 120.400 0.149 0.000 2.896 122 K HA 0.248 4.531 4.320 -0.062 0.000 0.210 122 K C -0.235 176.424 176.600 0.100 0.000 1.116 122 K CA 0.143 56.491 56.287 0.103 0.000 1.050 122 K CB 1.443 33.984 32.500 0.068 0.000 0.812 122 K HN 0.146 nan 8.250 nan 0.000 0.462 123 G N 1.020 109.917 108.800 0.162 0.000 2.356 123 G HA2 0.107 4.029 3.960 -0.062 0.000 0.312 123 G HA3 0.107 4.029 3.960 -0.062 0.000 0.312 123 G C 0.689 175.676 174.900 0.144 0.000 1.096 123 G CA -0.249 44.938 45.100 0.146 0.000 0.950 123 G HN 0.139 nan 8.290 nan 0.000 0.428 124 Q N 1.821 121.676 119.800 0.092 0.000 2.050 124 Q HA -0.191 4.112 4.340 -0.062 0.000 0.202 124 Q C 2.336 178.418 176.000 0.138 0.000 0.980 124 Q CA 1.437 57.294 55.803 0.089 0.000 0.840 124 Q CB -0.059 28.700 28.738 0.035 0.000 0.898 124 Q HN 0.675 nan 8.270 nan 0.000 0.424 125 M N 0.621 120.305 119.600 0.139 0.000 2.156 125 M HA -0.126 4.316 4.480 -0.062 0.000 0.264 125 M C 2.181 178.622 176.300 0.235 0.000 1.067 125 M CA 1.879 57.289 55.300 0.184 0.000 1.131 125 M CB -0.201 32.522 32.600 0.205 0.000 1.368 125 M HN 0.171 nan 8.290 nan 0.000 0.416 126 S N -0.747 115.105 115.700 0.252 0.000 2.383 126 S HA -0.155 4.278 4.470 -0.062 0.000 0.227 126 S C 1.903 176.627 174.600 0.206 0.000 1.026 126 S CA 0.853 59.194 58.200 0.235 0.000 0.981 126 S CB -0.704 62.697 63.200 0.334 0.000 0.818 126 S HN 0.546 nan 8.310 nan 0.000 0.472 127 Q N 0.360 120.299 119.800 0.232 0.000 2.050 127 Q HA -0.092 4.210 4.340 -0.062 0.000 0.202 127 Q C 1.935 178.114 176.000 0.299 0.000 0.980 127 Q CA 1.765 57.727 55.803 0.265 0.000 0.840 127 Q CB -0.755 28.111 28.738 0.213 0.000 0.898 127 Q HN 0.800 nan 8.270 nan 0.000 0.424 128 Y N 1.185 121.550 120.300 0.109 0.000 2.081 128 Y HA -0.250 4.267 4.550 -0.056 0.000 0.280 128 Y C 2.187 178.125 175.900 0.064 0.000 1.163 128 Y CA 1.694 59.834 58.100 0.067 0.000 1.135 128 Y CB -0.437 38.034 38.460 0.018 0.000 0.970 128 Y HN 0.016 nan 8.280 nan 0.000 0.498 129 I N 0.084 120.703 120.570 0.081 0.000 2.208 129 I HA -0.304 3.829 4.170 -0.062 0.000 0.245 129 I C 1.993 177.972 176.117 -0.230 0.000 1.097 129 I CA 1.970 63.169 61.300 -0.169 0.000 1.363 129 I CB -0.455 37.339 38.000 -0.343 0.000 1.051 129 I HN 0.232 nan 8.210 nan 0.000 0.413 130 D N -0.251 120.144 120.400 -0.008 0.000 2.350 130 D HA -0.166 4.436 4.640 -0.062 0.000 0.216 130 D C 1.686 177.963 176.300 -0.039 0.000 0.968 130 D CA 1.182 55.258 54.000 0.126 0.000 0.894 130 D CB 0.006 40.883 40.800 0.129 0.000 0.909 130 D HN 0.409 nan 8.370 nan 0.000 0.520 131 H N -1.271 117.760 119.070 -0.066 0.000 2.551 131 H HA 0.322 4.840 4.556 -0.063 0.000 0.271 131 H C 0.110 175.348 175.328 -0.150 0.000 0.984 131 H CA -0.207 55.782 56.048 -0.098 0.000 1.164 131 H CB 0.257 29.950 29.762 -0.115 0.000 1.437 131 H HN 0.078 nan 8.280 nan 0.000 0.550 132 L N 1.484 122.650 121.223 -0.095 0.000 2.426 132 L HA 0.066 4.369 4.340 -0.062 0.000 0.271 132 L C 0.262 177.101 176.870 -0.052 0.000 1.169 132 L CA -0.130 54.646 54.840 -0.108 0.000 0.836 132 L CB 0.440 42.443 42.059 -0.094 0.000 1.112 132 L HN 0.323 nan 8.230 nan 0.000 0.465 133 N N 2.822 121.481 118.700 -0.068 0.000 2.492 133 N HA 0.369 5.071 4.740 -0.062 0.000 0.289 133 N C -2.447 173.004 175.510 -0.098 0.000 1.133 133 N CA -1.589 51.419 53.050 -0.071 0.000 0.961 133 N CB 1.069 39.516 38.487 -0.067 0.000 1.186 133 N HN 0.242 nan 8.380 nan 0.000 0.493 134 P HA 0.034 nan 4.420 nan 0.000 0.264 134 P C 0.809 178.020 177.300 -0.149 0.000 1.183 134 P CA 0.913 63.932 63.100 -0.135 0.000 0.763 134 P CB 0.316 31.944 31.700 -0.120 0.000 0.807 135 G N 1.677 110.357 108.800 -0.200 0.000 2.234 135 G HA2 -0.173 3.750 3.960 -0.062 0.000 0.235 135 G HA3 -0.173 3.750 3.960 -0.062 0.000 0.235 135 G C 0.031 174.651 174.900 -0.467 0.000 0.997 135 G CA -0.296 44.643 45.100 -0.268 0.000 0.623 135 G HN 0.498 nan 8.290 nan 0.000 0.514 136 D N 0.179 120.356 120.400 -0.370 0.000 2.354 136 D HA 0.645 5.247 4.640 -0.062 0.000 0.247 136 D C 0.291 176.303 176.300 -0.481 0.000 1.138 136 D CA 0.083 53.858 54.000 -0.376 0.000 0.958 136 D CB 0.588 41.307 40.800 -0.135 0.000 1.144 136 D HN 0.080 nan 8.370 nan 0.000 0.458 137 F N 0.062 120.105 119.950 0.155 0.000 2.497 137 F HA 0.502 4.991 4.527 -0.063 0.000 0.331 137 F C 0.010 175.963 175.800 0.256 0.000 1.060 137 F CA -1.068 57.062 58.000 0.217 0.000 0.989 137 F CB 0.897 39.992 39.000 0.157 0.000 1.245 137 F HN 0.002 nan 8.300 nan 0.000 0.486 138 L N 1.456 122.979 121.223 0.500 0.000 2.408 138 L HA 0.472 4.774 4.340 -0.062 0.000 0.268 138 L C -1.090 175.991 176.870 0.351 0.000 0.986 138 L CA -0.545 54.492 54.840 0.329 0.000 0.820 138 L CB 2.026 44.122 42.059 0.061 0.000 1.303 138 L HN 0.599 nan 8.230 nan 0.000 0.411 139 Q N 3.440 123.400 119.800 0.267 0.000 2.278 139 Q HA 0.703 5.005 4.340 -0.062 0.000 0.257 139 Q C -1.291 174.963 176.000 0.423 0.000 0.928 139 Q CA -0.538 55.450 55.803 0.308 0.000 0.932 139 Q CB 2.232 31.057 28.738 0.144 0.000 1.221 139 Q HN 0.496 nan 8.270 nan 0.000 0.434 140 V N 2.910 123.147 119.914 0.538 0.000 2.841 140 V HA 0.619 4.701 4.120 -0.062 0.000 0.310 140 V C -0.459 175.784 176.094 0.249 0.000 1.090 140 V CA -0.905 61.632 62.300 0.395 0.000 0.930 140 V CB 2.031 33.964 31.823 0.184 0.000 1.014 140 V HN 0.839 nan 8.190 nan 0.000 0.425 141 R N 2.214 122.689 120.500 -0.041 0.000 2.905 141 R HA 1.004 5.306 4.340 -0.062 0.000 0.260 141 R C -0.206 175.986 176.300 -0.180 0.000 1.086 141 R CA -0.346 55.601 56.100 -0.256 0.000 0.978 141 R CB 2.410 32.264 30.300 -0.743 0.000 1.215 141 R HN 1.267 nan 8.270 nan 0.000 0.480 142 G N 0.057 108.752 108.800 -0.175 0.000 2.336 142 G HA2 0.250 4.173 3.960 -0.062 0.000 0.300 142 G HA3 0.250 4.173 3.960 -0.062 0.000 0.300 142 G C -3.215 171.605 174.900 -0.134 0.000 1.375 142 G CA -1.033 43.974 45.100 -0.154 0.000 0.885 142 G HN 0.506 nan 8.290 nan 0.000 0.599 143 P HA 0.472 nan 4.420 nan 0.000 0.276 143 P C -1.103 176.085 177.300 -0.186 0.000 1.252 143 P CA -0.196 62.809 63.100 -0.157 0.000 0.802 143 P CB 1.416 33.039 31.700 -0.127 0.000 1.035 144 K N 0.210 120.423 120.400 -0.312 0.000 2.426 144 K HA 0.740 5.023 4.320 -0.062 0.000 0.251 144 K C 0.002 176.272 176.600 -0.549 0.000 0.941 144 K CA -0.378 55.680 56.287 -0.382 0.000 0.808 144 K CB 2.255 34.551 32.500 -0.341 0.000 1.265 144 K HN 0.960 nan 8.250 nan 0.000 0.432 145 G N 1.011 109.686 108.800 -0.207 0.000 2.362 145 G HA2 -0.110 3.813 3.960 -0.062 0.000 0.656 145 G HA3 -0.110 3.813 3.960 -0.062 0.000 0.656 145 G C -0.082 174.880 174.900 0.104 0.000 1.376 145 G CA -0.623 44.490 45.100 0.022 0.000 0.971 145 G HN 0.368 nan 8.290 nan 0.000 0.636 146 Q N -0.501 119.428 119.800 0.214 0.000 2.339 146 Q HA 0.123 4.425 4.340 -0.062 0.000 0.205 146 Q C 1.268 177.308 176.000 0.066 0.000 0.925 146 Q CA 0.101 55.987 55.803 0.138 0.000 0.898 146 Q CB 0.524 29.380 28.738 0.197 0.000 1.013 146 Q HN 0.526 nan 8.270 nan 0.000 0.504 147 F N 3.242 123.141 119.950 -0.085 0.000 2.623 147 F HA -0.110 4.377 4.527 -0.068 0.000 0.383 147 F C 0.056 175.805 175.800 -0.085 0.000 1.077 147 F CA 0.450 58.331 58.000 -0.199 0.000 1.268 147 F CB 0.468 39.356 39.000 -0.186 0.000 1.053 147 F HN -0.122 nan 8.300 nan 0.000 0.571 148 D N 5.906 126.073 120.400 -0.389 0.000 2.420 148 D HA 0.093 4.695 4.640 -0.062 0.000 0.255 148 D C -1.371 174.829 176.300 -0.166 0.000 1.185 148 D CA -0.406 53.503 54.000 -0.152 0.000 0.904 148 D CB 0.054 40.754 40.800 -0.168 0.000 1.102 148 D HN 0.375 nan 8.370 nan 0.000 0.534 149 Y N 3.672 123.985 120.300 0.021 0.000 2.544 149 Y HA 0.223 4.735 4.550 -0.064 0.000 0.330 149 Y C -0.343 175.544 175.900 -0.021 0.000 1.136 149 Y CA 0.289 58.440 58.100 0.085 0.000 1.417 149 Y CB 0.372 38.956 38.460 0.206 0.000 1.229 149 Y HN 0.137 nan 8.280 nan 0.000 0.532 150 K N 8.395 128.389 120.400 -0.676 0.000 2.324 150 K HA 0.371 4.654 4.320 -0.062 0.000 0.253 150 K C -2.856 173.147 176.600 -0.996 0.000 0.932 150 K CA -2.142 53.730 56.287 -0.692 0.000 0.799 150 K CB 1.731 34.018 32.500 -0.354 0.000 1.154 150 K HN 0.428 nan 8.250 nan 0.000 0.425 151 P HA -0.100 nan 4.420 nan 0.000 0.264 151 P C -0.510 176.646 177.300 -0.239 0.000 1.193 151 P CA 0.278 63.137 63.100 -0.402 0.000 0.763 151 P CB 0.214 31.842 31.700 -0.120 0.000 0.810 152 N N 1.069 119.686 118.700 -0.138 0.000 2.754 152 N HA -0.178 4.524 4.740 -0.062 0.000 0.248 152 N C 1.171 176.619 175.510 -0.103 0.000 1.093 152 N CA 1.072 54.077 53.050 -0.075 0.000 0.699 152 N CB -1.417 37.042 38.487 -0.046 0.000 1.016 152 N HN 0.630 nan 8.380 nan 0.000 0.552 153 M N -2.032 117.479 119.600 -0.149 0.000 2.213 153 M HA -0.078 4.364 4.480 -0.062 0.000 0.263 153 M C 0.845 177.088 176.300 -0.095 0.000 1.062 153 M CA 1.363 56.571 55.300 -0.153 0.000 1.105 153 M CB 0.076 32.543 32.600 -0.221 0.000 1.385 153 M HN 0.003 nan 8.290 nan 0.000 0.417 154 V N -2.731 117.149 119.914 -0.056 0.000 3.130 154 V HA 0.434 4.516 4.120 -0.062 0.000 0.310 154 V C 0.473 176.563 176.094 -0.007 0.000 1.158 154 V CA -1.103 61.180 62.300 -0.028 0.000 1.029 154 V CB 1.896 33.710 31.823 -0.016 0.000 1.057 154 V HN 0.181 nan 8.190 nan 0.000 0.436 155 K N 0.044 120.446 120.400 0.003 0.000 2.228 155 K HA 0.190 4.473 4.320 -0.062 0.000 0.202 155 K C 0.416 177.030 176.600 0.022 0.000 1.051 155 K CA 1.171 57.467 56.287 0.014 0.000 0.960 155 K CB 0.383 32.893 32.500 0.017 0.000 0.743 155 K HN 0.849 nan 8.250 nan 0.000 0.458 156 E N 0.381 120.591 120.200 0.017 0.000 2.308 156 E HA 0.277 4.590 4.350 -0.062 0.000 0.275 156 E C -1.471 175.114 176.600 -0.024 0.000 0.890 156 E CA -0.333 56.071 56.400 0.006 0.000 0.754 156 E CB 1.475 31.183 29.700 0.012 0.000 1.207 156 E HN -0.080 nan 8.360 nan 0.000 0.426 157 M N 2.767 122.340 119.600 -0.044 0.000 2.167 157 M HA 0.435 4.877 4.480 -0.062 0.000 0.333 157 M C -0.101 176.046 176.300 -0.256 0.000 1.030 157 M CA -0.639 54.612 55.300 -0.082 0.000 0.963 157 M CB 1.942 34.553 32.600 0.018 0.000 1.589 157 M HN 0.642 nan 8.290 nan 0.000 0.431 158 G N 4.848 113.344 108.800 -0.506 0.000 2.335 158 G HA2 0.674 4.596 3.960 -0.062 0.000 0.314 158 G HA3 0.674 4.596 3.960 -0.062 0.000 0.314 158 G C -0.698 173.896 174.900 -0.510 0.000 1.129 158 G CA -0.573 43.776 45.100 -1.252 0.000 0.912 158 G HN 0.637 nan 8.290 nan 0.000 0.443 159 M N 2.306 121.821 119.600 -0.141 0.000 2.364 159 M HA 0.487 4.930 4.480 -0.062 0.000 0.334 159 M C -0.699 175.772 176.300 0.285 0.000 1.107 159 M CA -0.424 54.946 55.300 0.116 0.000 0.988 159 M CB 2.456 35.130 32.600 0.124 0.000 1.673 159 M HN 0.255 nan 8.290 nan 0.000 0.441 160 I N 2.310 123.044 120.570 0.274 0.000 2.447 160 I HA 0.709 4.842 4.170 -0.062 0.000 0.287 160 I C -0.523 175.723 176.117 0.214 0.000 1.023 160 I CA -0.610 60.853 61.300 0.271 0.000 1.083 160 I CB 1.844 39.996 38.000 0.253 0.000 1.245 160 I HN 0.741 nan 8.210 nan 0.000 0.434 161 A N 4.268 127.226 122.820 0.232 0.000 2.386 161 A HA 0.929 5.212 4.320 -0.062 0.000 0.311 161 A C -0.367 177.441 177.584 0.374 0.000 1.068 161 A CA -0.648 51.525 52.037 0.228 0.000 0.743 161 A CB 1.742 20.783 19.000 0.069 0.000 1.258 161 A HN 0.802 nan 8.150 nan 0.000 0.429 162 G N 0.149 109.132 108.800 0.306 0.000 2.590 162 G HA2 0.661 4.584 3.960 -0.062 0.000 0.310 162 G HA3 0.661 4.584 3.960 -0.062 0.000 0.310 162 G C 0.518 175.604 174.900 0.309 0.000 1.347 162 G CA 0.333 45.613 45.100 0.300 0.000 0.963 162 G HN 2.218 nan 8.290 nan 0.000 0.494 163 G N 1.834 110.833 108.800 0.332 0.000 2.561 163 G HA2 -0.230 3.693 3.960 -0.062 0.000 0.289 163 G HA3 -0.230 3.693 3.960 -0.062 0.000 0.289 163 G C 1.577 176.672 174.900 0.325 0.000 1.169 163 G CA 1.381 46.644 45.100 0.273 0.000 0.980 163 G HN 1.939 nan 8.290 nan 0.000 0.550 164 T N -0.480 114.209 114.554 0.224 0.000 3.160 164 T HA 0.344 4.657 4.350 -0.062 0.000 0.257 164 T C 2.289 177.060 174.700 0.119 0.000 1.147 164 T CA 1.295 63.504 62.100 0.182 0.000 1.064 164 T CB -0.136 68.845 68.868 0.188 0.000 0.949 164 T HN 1.765 nan 8.240 nan 0.000 0.526 165 G N 1.468 110.345 108.800 0.128 0.000 2.527 165 G HA2 -0.101 3.822 3.960 -0.062 0.000 0.219 165 G HA3 -0.101 3.822 3.960 -0.062 0.000 0.219 165 G C 1.214 176.088 174.900 -0.043 0.000 1.117 165 G CA 0.489 45.618 45.100 0.049 0.000 0.759 165 G HN 0.554 nan 8.290 nan 0.000 0.556 166 I N 1.918 122.451 120.570 -0.061 0.000 2.493 166 I HA -0.119 4.014 4.170 -0.062 0.000 0.254 166 I C 3.017 179.014 176.117 -0.201 0.000 1.160 166 I CA 1.992 63.127 61.300 -0.274 0.000 1.445 166 I CB -0.369 37.314 38.000 -0.529 0.000 1.086 166 I HN 0.258 nan 8.210 nan 0.000 0.433 167 T N -1.104 113.378 114.554 -0.120 0.000 2.746 167 T HA -0.001 4.312 4.350 -0.062 0.000 0.267 167 T C -0.256 174.315 174.700 -0.216 0.000 1.039 167 T CA 1.139 63.169 62.100 -0.117 0.000 1.142 167 T CB -2.103 66.753 68.868 -0.020 0.000 0.866 167 T HN 0.226 nan 8.240 nan 0.000 0.444 168 P HA 0.049 nan 4.420 nan 0.000 0.220 168 P C 1.640 178.617 177.300 -0.538 0.000 1.148 168 P CA 0.882 63.622 63.100 -0.600 0.000 0.803 168 P CB -0.219 30.711 31.700 -1.284 0.000 0.782 169 M N -1.423 117.950 119.600 -0.378 0.000 2.156 169 M HA -0.027 4.415 4.480 -0.062 0.000 0.264 169 M C 2.057 178.250 176.300 -0.179 0.000 1.067 169 M CA 1.130 56.308 55.300 -0.203 0.000 1.131 169 M CB -1.837 30.690 32.600 -0.122 0.000 1.368 169 M HN -0.024 nan 8.290 nan 0.000 0.416 170 L N 0.892 121.995 121.223 -0.200 0.000 2.083 170 L HA -0.188 4.115 4.340 -0.062 0.000 0.209 170 L C 2.576 179.325 176.870 -0.203 0.000 1.083 170 L CA 1.878 56.600 54.840 -0.196 0.000 0.752 170 L CB -0.806 41.156 42.059 -0.161 0.000 0.899 170 L HN 0.400 nan 8.230 nan 0.000 0.433 171 Q N -1.112 118.568 119.800 -0.201 0.000 2.079 171 Q HA -0.163 4.140 4.340 -0.062 0.000 0.200 171 Q C 2.123 177.987 176.000 -0.228 0.000 0.974 171 Q CA 2.153 57.838 55.803 -0.196 0.000 0.840 171 Q CB 0.011 28.637 28.738 -0.187 0.000 0.898 171 Q HN 0.470 nan 8.270 nan 0.000 0.430 172 V N 0.851 120.620 119.914 -0.241 0.000 2.307 172 V HA -0.229 3.854 4.120 -0.062 0.000 0.245 172 V C 2.398 178.379 176.094 -0.188 0.000 1.045 172 V CA 1.778 63.934 62.300 -0.240 0.000 1.024 172 V CB -0.971 30.715 31.823 -0.228 0.000 0.651 172 V HN 0.469 nan 8.190 nan 0.000 0.449 173 A N -0.209 122.505 122.820 -0.177 0.000 1.902 173 A HA -0.226 4.057 4.320 -0.062 0.000 0.217 173 A C 2.341 179.738 177.584 -0.312 0.000 1.181 173 A CA 1.771 53.678 52.037 -0.217 0.000 0.623 173 A CB -0.518 18.296 19.000 -0.310 0.000 0.818 173 A HN 0.493 nan 8.150 nan 0.000 0.443 174 R N -0.547 119.770 120.500 -0.306 0.000 2.103 174 R HA -0.158 4.145 4.340 -0.062 0.000 0.242 174 R C 2.449 178.587 176.300 -0.270 0.000 1.142 174 R CA 1.376 57.305 56.100 -0.285 0.000 0.960 174 R CB -0.458 29.712 30.300 -0.217 0.000 0.858 174 R HN 0.534 nan 8.270 nan 0.000 0.439 175 A N 0.878 123.537 122.820 -0.268 0.000 1.898 175 A HA -0.113 4.170 4.320 -0.062 0.000 0.216 175 A C 2.132 179.552 177.584 -0.273 0.000 1.181 175 A CA 1.092 52.946 52.037 -0.305 0.000 0.620 175 A CB -0.384 18.358 19.000 -0.430 0.000 0.819 175 A HN 0.181 nan 8.150 nan 0.000 0.442 176 I N 0.553 120.997 120.570 -0.209 0.000 2.179 176 I HA -0.240 3.892 4.170 -0.062 0.000 0.242 176 I C 2.433 178.461 176.117 -0.147 0.000 1.088 176 I CA 1.731 62.983 61.300 -0.080 0.000 1.357 176 I CB -0.312 37.694 38.000 0.009 0.000 1.051 176 I HN 0.557 nan 8.210 nan 0.000 0.409 177 I N -1.531 118.852 120.570 -0.311 0.000 2.830 177 I HA -0.163 3.969 4.170 -0.062 0.000 0.263 177 I C 1.881 177.669 176.117 -0.549 0.000 1.230 177 I CA 1.403 62.360 61.300 -0.572 0.000 1.480 177 I CB -0.437 36.913 38.000 -1.083 0.000 1.095 177 I HN 0.116 nan 8.210 nan 0.000 0.455 178 K N 1.191 121.396 120.400 -0.325 0.000 2.444 178 K HA 0.085 4.367 4.320 -0.062 0.000 0.193 178 K C 0.333 176.894 176.600 -0.065 0.000 1.024 178 K CA -0.135 56.059 56.287 -0.156 0.000 1.077 178 K CB -0.102 32.325 32.500 -0.122 0.000 0.833 178 K HN 0.246 nan 8.250 nan 0.000 0.517 179 N N 1.671 120.337 118.700 -0.056 0.000 2.420 179 N HA 0.085 4.787 4.740 -0.062 0.000 0.249 179 N C -2.189 173.341 175.510 0.034 0.000 1.033 179 N CA -2.086 50.972 53.050 0.013 0.000 0.944 179 N CB 1.511 40.040 38.487 0.069 0.000 1.113 179 N HN -0.179 nan 8.380 nan 0.000 0.502 180 P HA -0.110 nan 4.420 nan 0.000 0.218 180 P C 0.545 177.874 177.300 0.049 0.000 1.146 180 P CA 1.368 64.499 63.100 0.051 0.000 0.813 180 P CB 0.377 32.103 31.700 0.045 0.000 0.778 181 K N -0.926 119.503 120.400 0.047 0.000 2.432 181 K HA 0.001 4.283 4.320 -0.062 0.000 0.196 181 K C 0.549 177.175 176.600 0.043 0.000 1.038 181 K CA 0.355 56.666 56.287 0.041 0.000 0.986 181 K CB 0.032 32.553 32.500 0.036 0.000 0.782 181 K HN 0.202 nan 8.250 nan 0.000 0.485 182 E N 1.226 121.460 120.200 0.057 0.000 2.316 182 E HA 0.027 4.339 4.350 -0.062 0.000 0.275 182 E C 0.439 177.072 176.600 0.054 0.000 1.029 182 E CA 0.238 56.675 56.400 0.062 0.000 0.871 182 E CB 1.187 30.935 29.700 0.079 0.000 1.022 182 E HN -0.079 nan 8.360 nan 0.000 0.418 183 K N 1.289 121.717 120.400 0.047 0.000 2.402 183 K HA 0.124 4.407 4.320 -0.062 0.000 0.204 183 K C -0.062 176.569 176.600 0.051 0.000 1.056 183 K CA -0.002 56.313 56.287 0.047 0.000 1.069 183 K CB 0.571 33.091 32.500 0.034 0.000 0.888 183 K HN 0.322 nan 8.250 nan 0.000 0.546 184 T N 3.065 117.652 114.554 0.056 0.000 2.902 184 T HA 0.114 4.427 4.350 -0.062 0.000 0.301 184 T C 0.592 175.334 174.700 0.071 0.000 1.012 184 T CA 0.099 62.234 62.100 0.058 0.000 1.151 184 T CB 0.714 69.625 68.868 0.072 0.000 0.946 184 T HN -0.083 nan 8.240 nan 0.000 0.542 185 I N 4.278 124.885 120.570 0.061 0.000 2.395 185 I HA 0.327 4.460 4.170 -0.062 0.000 0.289 185 I C 0.385 176.540 176.117 0.064 0.000 1.023 185 I CA -0.423 60.918 61.300 0.068 0.000 1.350 185 I CB 0.657 38.689 38.000 0.053 0.000 1.409 185 I HN 0.560 nan 8.210 nan 0.000 0.507 186 I N 6.636 127.263 120.570 0.095 0.000 2.389 186 I HA 0.302 4.434 4.170 -0.062 0.000 0.288 186 I C -0.159 175.959 176.117 0.000 0.000 0.999 186 I CA -0.511 60.846 61.300 0.094 0.000 1.129 186 I CB 1.233 39.386 38.000 0.256 0.000 1.288 186 I HN 0.442 nan 8.210 nan 0.000 0.444 187 N N 6.790 125.476 118.700 -0.023 0.000 2.446 187 N HA 0.412 5.115 4.740 -0.062 0.000 0.265 187 N C -1.202 174.369 175.510 0.101 0.000 0.975 187 N CA -0.542 52.525 53.050 0.029 0.000 0.928 187 N CB 2.815 41.444 38.487 0.236 0.000 1.160 187 N HN 0.367 nan 8.380 nan 0.000 0.495 188 L N 3.661 124.881 121.223 -0.005 0.000 2.296 188 L HA 0.588 4.891 4.340 -0.062 0.000 0.286 188 L C -0.791 176.138 176.870 0.098 0.000 1.023 188 L CA -0.406 54.475 54.840 0.069 0.000 0.812 188 L CB 0.788 42.836 42.059 -0.019 0.000 1.223 188 L HN 0.408 nan 8.230 nan 0.000 0.421 189 I N 5.839 126.536 120.570 0.211 0.000 2.304 189 I HA 0.263 4.396 4.170 -0.062 0.000 0.291 189 I C -1.050 175.207 176.117 0.234 0.000 1.018 189 I CA -0.290 61.104 61.300 0.157 0.000 1.260 189 I CB 0.974 39.043 38.000 0.116 0.000 1.390 189 I HN 0.501 nan 8.210 nan 0.000 0.475 190 F N 7.147 127.081 119.950 -0.028 0.000 2.460 190 F HA 0.726 5.215 4.527 -0.063 0.000 0.341 190 F C -0.332 175.517 175.800 0.083 0.000 1.130 190 F CA -1.462 56.556 58.000 0.030 0.000 0.962 190 F CB 1.218 40.209 39.000 -0.014 0.000 1.171 190 F HN 0.420 nan 8.300 nan 0.000 0.436 191 A N 5.517 128.437 122.820 0.167 0.000 2.342 191 A HA 0.802 5.084 4.320 -0.062 0.000 0.323 191 A C -1.095 176.439 177.584 -0.083 0.000 1.125 191 A CA -0.512 51.539 52.037 0.023 0.000 0.785 191 A CB 0.928 20.004 19.000 0.127 0.000 1.221 191 A HN 0.871 nan 8.150 nan 0.000 0.463 192 N N 0.040 118.655 118.700 -0.141 0.000 2.972 192 N HA 0.496 5.199 4.740 -0.062 0.000 0.262 192 N C 0.615 176.049 175.510 -0.127 0.000 1.478 192 N CA -0.797 52.166 53.050 -0.146 0.000 0.841 192 N CB 1.693 40.022 38.487 -0.263 0.000 1.512 192 N HN 0.179 nan 8.380 nan 0.000 0.548 193 V N -0.025 119.827 119.914 -0.103 0.000 2.300 193 V HA 0.103 4.186 4.120 -0.062 0.000 0.241 193 V C 0.241 176.224 176.094 -0.184 0.000 1.034 193 V CA 1.153 63.382 62.300 -0.118 0.000 1.021 193 V CB -0.381 31.407 31.823 -0.060 0.000 0.662 193 V HN 0.582 nan 8.190 nan 0.000 0.458 194 N N -0.544 118.056 118.700 -0.168 0.000 2.402 194 N HA 0.233 4.936 4.740 -0.062 0.000 0.294 194 N C 0.810 176.175 175.510 -0.242 0.000 1.203 194 N CA -0.424 52.502 53.050 -0.207 0.000 0.838 194 N CB 1.959 40.363 38.487 -0.137 0.000 1.306 194 N HN 0.225 nan 8.380 nan 0.000 0.510 195 E N 0.372 120.399 120.200 -0.288 0.000 2.118 195 E HA -0.221 4.091 4.350 -0.062 0.000 0.195 195 E C 0.344 176.848 176.600 -0.160 0.000 0.992 195 E CA 1.380 57.611 56.400 -0.281 0.000 0.804 195 E CB 0.108 29.647 29.700 -0.268 0.000 0.741 195 E HN 0.569 nan 8.360 nan 0.000 0.458 196 D N -0.056 120.281 120.400 -0.105 0.000 2.378 196 D HA -0.146 4.457 4.640 -0.062 0.000 0.227 196 D C 0.722 177.005 176.300 -0.029 0.000 1.012 196 D CA 0.525 54.498 54.000 -0.045 0.000 0.905 196 D CB -0.148 40.649 40.800 -0.004 0.000 0.895 196 D HN 0.113 nan 8.370 nan 0.000 0.532 197 D N 0.125 120.489 120.400 -0.061 0.000 2.339 197 D HA 0.114 4.717 4.640 -0.062 0.000 0.217 197 D C 0.542 176.789 176.300 -0.087 0.000 1.050 197 D CA -0.096 53.869 54.000 -0.058 0.000 0.856 197 D CB 0.494 41.254 40.800 -0.068 0.000 0.922 197 D HN 0.375 nan 8.370 nan 0.000 0.518 198 I N 2.361 122.860 120.570 -0.118 0.000 2.372 198 I HA 0.041 4.173 4.170 -0.062 0.000 0.298 198 I C 0.355 176.530 176.117 0.097 0.000 1.137 198 I CA -0.124 61.092 61.300 -0.140 0.000 1.314 198 I CB 0.124 38.026 38.000 -0.163 0.000 1.444 198 I HN -0.312 nan 8.210 nan 0.000 0.541 199 L N 6.886 128.272 121.223 0.271 0.000 2.395 199 L HA 0.274 4.576 4.340 -0.062 0.000 0.269 199 L C 0.958 178.051 176.870 0.372 0.000 1.133 199 L CA -0.593 54.416 54.840 0.281 0.000 0.812 199 L CB 0.760 42.985 42.059 0.277 0.000 1.125 199 L HN 0.597 nan 8.230 nan 0.000 0.452 200 L N 1.107 122.465 121.223 0.225 0.000 4.232 200 L HA -0.294 4.009 4.340 -0.062 0.000 0.415 200 L C 1.934 178.951 176.870 0.245 0.000 1.168 200 L CA 0.311 55.265 54.840 0.190 0.000 0.966 200 L CB -1.212 40.930 42.059 0.139 0.000 2.052 200 L HN 0.738 nan 8.230 nan 0.000 0.887 201 R N 0.284 120.948 120.500 0.272 0.000 2.103 201 R HA -0.200 4.102 4.340 -0.062 0.000 0.242 201 R C 1.892 178.315 176.300 0.206 0.000 1.142 201 R CA 2.360 58.623 56.100 0.271 0.000 0.960 201 R CB -0.142 30.220 30.300 0.102 0.000 0.858 201 R HN 0.500 nan 8.270 nan 0.000 0.439 202 T N 0.451 115.087 114.554 0.137 0.000 2.708 202 T HA -0.113 4.200 4.350 -0.062 0.000 0.266 202 T C 1.428 176.201 174.700 0.122 0.000 1.037 202 T CA 1.674 63.839 62.100 0.108 0.000 1.146 202 T CB -0.159 68.753 68.868 0.074 0.000 0.865 202 T HN 0.340 nan 8.240 nan 0.000 0.435 203 E N 1.081 121.350 120.200 0.116 0.000 2.077 203 E HA 0.007 4.319 4.350 -0.062 0.000 0.193 203 E C 2.157 178.830 176.600 0.122 0.000 0.989 203 E CA 0.714 57.171 56.400 0.095 0.000 0.800 203 E CB -0.514 29.223 29.700 0.062 0.000 0.746 203 E HN 0.395 nan 8.360 nan 0.000 0.452 204 L N 0.765 122.103 121.223 0.191 0.000 2.046 204 L HA -0.185 4.118 4.340 -0.062 0.000 0.208 204 L C 1.652 178.746 176.870 0.373 0.000 1.077 204 L CA 1.103 56.120 54.840 0.294 0.000 0.747 204 L CB -0.266 42.030 42.059 0.395 0.000 0.896 204 L HN 0.086 nan 8.230 nan 0.000 0.432 205 D N -0.513 120.077 120.400 0.316 0.000 2.183 205 D HA -0.166 4.436 4.640 -0.062 0.000 0.203 205 D C 1.735 178.163 176.300 0.213 0.000 0.969 205 D CA 0.995 55.163 54.000 0.280 0.000 0.842 205 D CB -0.053 40.881 40.800 0.223 0.000 0.957 205 D HN 0.236 nan 8.370 nan 0.000 0.484 206 D N -0.348 120.154 120.400 0.169 0.000 2.123 206 D HA -0.038 4.564 4.640 -0.062 0.000 0.200 206 D C 2.135 178.525 176.300 0.149 0.000 0.976 206 D CA 0.656 54.730 54.000 0.123 0.000 0.831 206 D CB 0.081 40.934 40.800 0.088 0.000 0.974 206 D HN 0.081 nan 8.370 nan 0.000 0.469 207 M N -0.034 119.673 119.600 0.179 0.000 2.080 207 M HA -0.172 4.270 4.480 -0.062 0.000 0.260 207 M C 2.284 178.834 176.300 0.416 0.000 1.068 207 M CA 1.693 57.134 55.300 0.235 0.000 1.109 207 M CB -0.249 32.312 32.600 -0.065 0.000 1.342 207 M HN 0.041 nan 8.290 nan 0.000 0.405 208 A N 0.329 123.455 122.820 0.511 0.000 1.972 208 A HA -0.162 4.120 4.320 -0.062 0.000 0.219 208 A C 2.102 179.826 177.584 0.234 0.000 1.169 208 A CA 1.663 53.965 52.037 0.443 0.000 0.635 208 A CB -0.474 18.708 19.000 0.304 0.000 0.810 208 A HN 0.461 nan 8.150 nan 0.000 0.446 209 K N -0.455 120.045 120.400 0.165 0.000 2.167 209 K HA -0.011 4.272 4.320 -0.062 0.000 0.203 209 K C 1.895 178.500 176.600 0.008 0.000 1.052 209 K CA 1.190 57.524 56.287 0.079 0.000 0.956 209 K CB -0.048 32.489 32.500 0.061 0.000 0.735 209 K HN 0.365 nan 8.250 nan 0.000 0.451 210 K N -0.292 120.077 120.400 -0.052 0.000 2.243 210 K HA 0.001 4.283 4.320 -0.062 0.000 0.201 210 K C -0.217 176.093 176.600 -0.484 0.000 1.051 210 K CA 0.720 56.812 56.287 -0.323 0.000 0.970 210 K CB 0.317 32.490 32.500 -0.546 0.000 0.755 210 K HN 0.027 nan 8.250 nan 0.000 0.465 211 Y N 0.225 120.589 120.300 0.106 0.000 2.338 211 Y HA 0.062 4.575 4.550 -0.061 0.000 0.328 211 Y C 1.062 177.043 175.900 0.134 0.000 0.965 211 Y CA -0.960 57.208 58.100 0.113 0.000 1.208 211 Y CB 1.703 40.235 38.460 0.119 0.000 1.132 211 Y HN -0.024 nan 8.280 nan 0.000 0.469 212 S N 0.358 116.180 115.700 0.204 0.000 2.453 212 S HA -0.177 4.256 4.470 -0.062 0.000 0.231 212 S C 1.452 176.145 174.600 0.155 0.000 1.005 212 S CA 1.165 59.452 58.200 0.146 0.000 0.949 212 S CB -0.197 63.059 63.200 0.093 0.000 0.774 212 S HN 0.808 nan 8.310 nan 0.000 0.510 213 N N 0.975 119.793 118.700 0.196 0.000 2.550 213 N HA -0.021 4.682 4.740 -0.062 0.000 0.186 213 N C -0.124 175.516 175.510 0.217 0.000 1.110 213 N CA 0.095 53.248 53.050 0.172 0.000 0.912 213 N CB -0.532 38.042 38.487 0.145 0.000 0.968 213 N HN 0.535 nan 8.380 nan 0.000 0.448 214 F N 1.386 121.405 119.950 0.115 0.000 2.426 214 F HA 0.513 5.002 4.527 -0.063 0.000 0.348 214 F C -0.517 175.342 175.800 0.099 0.000 1.124 214 F CA -0.997 57.059 58.000 0.094 0.000 1.008 214 F CB 1.115 40.172 39.000 0.095 0.000 1.139 214 F HN -0.241 nan 8.300 nan 0.000 0.452 215 K N 4.966 124.983 120.400 -0.639 0.000 2.426 215 K HA 0.696 4.979 4.320 -0.062 0.000 0.251 215 K C -1.763 174.456 176.600 -0.636 0.000 0.941 215 K CA -1.189 54.814 56.287 -0.473 0.000 0.808 215 K CB 2.941 35.353 32.500 -0.147 0.000 1.265 215 K HN 0.433 nan 8.250 nan 0.000 0.432 216 V N 3.164 122.837 119.914 -0.402 0.000 2.656 216 V HA 0.495 4.578 4.120 -0.062 0.000 0.307 216 V C -1.958 174.008 176.094 -0.214 0.000 1.051 216 V CA -0.534 61.548 62.300 -0.363 0.000 0.893 216 V CB 1.367 32.961 31.823 -0.383 0.000 0.999 216 V HN 0.745 nan 8.190 nan 0.000 0.426 217 Y N 6.698 126.777 120.300 -0.367 0.000 2.341 217 Y HA 0.691 5.203 4.550 -0.063 0.000 0.338 217 Y C -1.311 174.437 175.900 -0.253 0.000 0.965 217 Y CA -1.259 56.659 58.100 -0.304 0.000 1.108 217 Y CB 1.456 39.613 38.460 -0.506 0.000 1.180 217 Y HN 0.673 nan 8.280 nan 0.000 0.458 218 Y N 4.428 124.532 120.300 -0.328 0.000 2.361 218 Y HA 0.644 5.156 4.550 -0.062 0.000 0.332 218 Y C -0.501 175.273 175.900 -0.210 0.000 1.101 218 Y CA -0.849 57.174 58.100 -0.128 0.000 1.137 218 Y CB 1.590 40.131 38.460 0.135 0.000 1.207 218 Y HN 0.345 nan 8.280 nan 0.000 0.463 219 V N 4.868 124.832 119.914 0.083 0.000 2.588 219 V HA 0.495 4.578 4.120 -0.062 0.000 0.304 219 V C -0.613 175.492 176.094 0.019 0.000 1.042 219 V CA -0.982 61.347 62.300 0.049 0.000 0.877 219 V CB 1.954 33.777 31.823 -0.001 0.000 0.996 219 V HN 0.593 nan 8.190 nan 0.000 0.425 220 L N 3.175 124.346 121.223 -0.087 0.000 2.408 220 L HA 0.510 4.813 4.340 -0.062 0.000 0.268 220 L C 0.802 177.517 176.870 -0.258 0.000 0.986 220 L CA -0.569 54.087 54.840 -0.307 0.000 0.820 220 L CB 2.364 43.988 42.059 -0.725 0.000 1.303 220 L HN 0.574 nan 8.230 nan 0.000 0.411 221 N N 0.635 119.185 118.700 -0.249 0.000 2.188 221 N HA -0.088 4.614 4.740 -0.062 0.000 0.184 221 N C -0.212 175.145 175.510 -0.254 0.000 1.018 221 N CA 1.182 54.066 53.050 -0.277 0.000 0.858 221 N CB 0.064 38.369 38.487 -0.303 0.000 0.989 221 N HN 0.530 nan 8.380 nan 0.000 0.426 222 N N 0.765 119.302 118.700 -0.273 0.000 2.904 222 N HA 0.234 4.936 4.740 -0.062 0.000 0.257 222 N C -2.800 172.504 175.510 -0.345 0.000 1.363 222 N CA -1.121 51.778 53.050 -0.251 0.000 0.856 222 N CB 1.576 39.942 38.487 -0.203 0.000 1.166 222 N HN 0.131 nan 8.380 nan 0.000 0.499 223 P HA 0.208 nan 4.420 nan 0.000 0.274 223 P C -2.450 174.653 177.300 -0.330 0.000 1.231 223 P CA -0.966 61.769 63.100 -0.608 0.000 0.790 223 P CB 0.364 31.731 31.700 -0.554 0.000 0.951 224 P HA 0.136 nan 4.420 nan 0.000 0.274 224 P C -0.405 176.905 177.300 0.017 0.000 1.246 224 P CA -0.314 62.727 63.100 -0.099 0.000 0.795 224 P CB 0.345 32.013 31.700 -0.054 0.000 1.006 225 A N 0.480 123.310 122.820 0.016 0.000 2.540 225 A HA 0.398 4.680 4.320 -0.062 0.000 0.239 225 A C 1.425 179.060 177.584 0.085 0.000 1.061 225 A CA 0.752 52.814 52.037 0.041 0.000 0.758 225 A CB -1.474 17.538 19.000 0.019 0.000 0.991 225 A HN 0.965 nan 8.150 nan 0.000 0.502 226 G N 0.512 109.372 108.800 0.101 0.000 2.157 226 G HA2 -0.234 3.689 3.960 -0.062 0.000 0.248 226 G HA3 -0.234 3.689 3.960 -0.062 0.000 0.248 226 G C 0.276 175.266 174.900 0.150 0.000 0.979 226 G CA 0.145 45.305 45.100 0.099 0.000 0.650 226 G HN 1.279 nan 8.290 nan 0.000 0.529 227 W N 2.138 123.425 121.300 -0.022 0.000 2.264 227 W HA 0.378 5.000 4.660 -0.063 0.000 0.331 227 W C 1.200 177.716 176.519 -0.005 0.000 1.364 227 W CA 0.875 58.204 57.345 -0.026 0.000 1.253 227 W CB 0.727 30.162 29.460 -0.042 0.000 1.215 227 W HN 0.396 nan 8.180 nan 0.000 0.561 228 T N 1.910 116.164 114.554 -0.499 0.000 3.054 228 T HA 0.254 4.567 4.350 -0.062 0.000 0.255 228 T C 0.726 175.116 174.700 -0.517 0.000 1.035 228 T CA 0.178 62.050 62.100 -0.380 0.000 0.941 228 T CB 0.426 69.168 68.868 -0.211 0.000 1.026 228 T HN 0.376 nan 8.240 nan 0.000 0.533 229 G N 0.614 108.685 108.800 -1.215 0.000 2.509 229 G HA2 0.579 4.502 3.960 -0.062 0.000 0.269 229 G HA3 0.579 4.502 3.960 -0.062 0.000 0.269 229 G C 0.372 175.204 174.900 -0.113 0.000 1.416 229 G CA -0.476 44.194 45.100 -0.717 0.000 1.052 229 G HN 0.496 nan 8.290 nan 0.000 0.542 230 G N -2.077 106.635 108.800 -0.147 0.000 2.569 230 G HA2 0.445 4.368 3.960 -0.062 0.000 0.249 230 G HA3 0.445 4.368 3.960 -0.062 0.000 0.249 230 G C -0.955 174.107 174.900 0.269 0.000 1.216 230 G CA -0.101 45.080 45.100 0.135 0.000 0.845 230 G HN 0.623 nan 8.290 nan 0.000 0.568 231 V N 1.259 121.284 119.914 0.184 0.000 2.638 231 V HA 0.832 4.915 4.120 -0.062 0.000 0.306 231 V C 0.807 176.916 176.094 0.025 0.000 1.052 231 V CA 0.789 63.148 62.300 0.100 0.000 0.885 231 V CB 0.751 32.639 31.823 0.108 0.000 0.999 231 V HN 1.888 nan 8.190 nan 0.000 0.424 232 G N 4.402 113.160 108.800 -0.070 0.000 2.482 232 G HA2 -0.130 3.793 3.960 -0.062 0.000 0.214 232 G HA3 -0.130 3.793 3.960 -0.062 0.000 0.214 232 G C -0.712 174.119 174.900 -0.116 0.000 1.271 232 G CA -0.488 44.522 45.100 -0.150 0.000 0.944 232 G HN 0.498 nan 8.290 nan 0.000 0.568 233 F N 0.162 120.138 119.950 0.044 0.000 2.378 233 F HA 0.550 5.040 4.527 -0.061 0.000 0.319 233 F C 1.359 177.208 175.800 0.082 0.000 1.155 233 F CA -0.562 57.474 58.000 0.061 0.000 1.157 233 F CB 1.125 40.170 39.000 0.074 0.000 1.252 233 F HN 0.307 nan 8.300 nan 0.000 0.550 234 V N 2.116 122.223 119.914 0.321 0.000 2.521 234 V HA 0.190 4.273 4.120 -0.062 0.000 0.286 234 V C 0.165 176.379 176.094 0.200 0.000 1.034 234 V CA -0.439 61.990 62.300 0.215 0.000 1.045 234 V CB 0.356 32.291 31.823 0.186 0.000 0.974 234 V HN 0.815 nan 8.190 nan 0.000 0.480 235 S N 4.352 120.063 115.700 0.018 0.000 2.687 235 S HA 0.646 5.079 4.470 -0.062 0.000 0.283 235 S C 1.196 175.430 174.600 -0.610 0.000 1.170 235 S CA -0.127 57.926 58.200 -0.245 0.000 1.008 235 S CB 1.821 64.977 63.200 -0.074 0.000 1.026 235 S HN 0.929 nan 8.310 nan 0.000 0.541 236 A N 0.797 123.078 122.820 -0.899 0.000 1.933 236 A HA -0.091 4.192 4.320 -0.062 0.000 0.218 236 A C 1.736 179.192 177.584 -0.214 0.000 1.175 236 A CA 1.677 53.406 52.037 -0.514 0.000 0.628 236 A CB -1.001 17.848 19.000 -0.250 0.000 0.814 236 A HN 0.880 nan 8.150 nan 0.000 0.444 237 D N -0.596 119.709 120.400 -0.158 0.000 2.178 237 D HA -0.091 4.511 4.640 -0.062 0.000 0.202 237 D C 1.988 178.240 176.300 -0.080 0.000 0.974 237 D CA 1.125 55.073 54.000 -0.087 0.000 0.841 237 D CB -0.237 40.532 40.800 -0.051 0.000 0.953 237 D HN 0.500 nan 8.370 nan 0.000 0.478 238 M N -0.080 119.478 119.600 -0.070 0.000 2.132 238 M HA -0.095 4.347 4.480 -0.062 0.000 0.263 238 M C 2.229 178.484 176.300 -0.075 0.000 1.065 238 M CA 1.020 56.317 55.300 -0.005 0.000 1.122 238 M CB -0.058 32.590 32.600 0.080 0.000 1.365 238 M HN -0.025 nan 8.290 nan 0.000 0.411 239 I N -0.085 120.361 120.570 -0.208 0.000 2.252 239 I HA -0.291 3.842 4.170 -0.062 0.000 0.245 239 I C 2.521 178.498 176.117 -0.234 0.000 1.102 239 I CA 1.254 62.308 61.300 -0.410 0.000 1.385 239 I CB -0.414 37.409 38.000 -0.296 0.000 1.064 239 I HN 0.264 nan 8.210 nan 0.000 0.414 240 K N 0.805 121.154 120.400 -0.084 0.000 2.103 240 K HA -0.237 4.046 4.320 -0.062 0.000 0.207 240 K C 2.092 178.652 176.600 -0.066 0.000 1.048 240 K CA 1.551 57.831 56.287 -0.012 0.000 0.930 240 K CB 0.019 32.514 32.500 -0.008 0.000 0.716 240 K HN 0.368 nan 8.250 nan 0.000 0.444 241 Q N -1.407 118.303 119.800 -0.151 0.000 2.311 241 Q HA -0.103 4.200 4.340 -0.062 0.000 0.203 241 Q C 1.170 176.868 176.000 -0.502 0.000 0.954 241 Q CA 1.208 56.831 55.803 -0.301 0.000 0.885 241 Q CB 0.197 28.716 28.738 -0.365 0.000 0.963 241 Q HN 0.497 nan 8.270 nan 0.000 0.471 242 H N -2.174 116.785 119.070 -0.186 0.000 2.681 242 H HA 0.152 4.671 4.556 -0.062 0.000 0.268 242 H C -0.424 175.047 175.328 0.238 0.000 0.967 242 H CA -0.006 55.986 56.048 -0.094 0.000 1.233 242 H CB 0.709 30.329 29.762 -0.236 0.000 1.445 242 H HN -0.027 nan 8.280 nan 0.000 0.494 243 F N 0.251 120.260 119.950 0.097 0.000 2.507 243 F HA 0.449 4.938 4.527 -0.063 0.000 0.327 243 F C 0.788 176.660 175.800 0.120 0.000 1.068 243 F CA -1.815 56.252 58.000 0.112 0.000 0.965 243 F CB 1.505 40.581 39.000 0.126 0.000 1.192 243 F HN -0.202 nan 8.300 nan 0.000 0.476 244 S N 3.399 119.289 115.700 0.317 0.000 2.585 244 S HA 0.271 4.703 4.470 -0.062 0.000 0.273 244 S C -2.214 172.557 174.600 0.286 0.000 1.339 244 S CA -0.789 57.544 58.200 0.222 0.000 1.028 244 S CB 0.517 63.808 63.200 0.153 0.000 0.906 244 S HN 0.264 nan 8.310 nan 0.000 0.528 245 P HA 0.163 nan 4.420 nan 0.000 0.271 245 P C -2.201 175.078 177.300 -0.036 0.000 1.233 245 P CA -1.339 61.786 63.100 0.042 0.000 0.789 245 P CB -0.358 31.334 31.700 -0.013 0.000 0.951 246 P HA -0.172 nan 4.420 nan 0.000 0.218 246 P C 1.525 178.787 177.300 -0.063 0.000 1.146 246 P CA 1.785 64.685 63.100 -0.334 0.000 0.813 246 P CB -0.505 30.903 31.700 -0.487 0.000 0.778 247 S N -2.742 112.926 115.700 -0.054 0.000 2.515 247 S HA 0.042 4.475 4.470 -0.062 0.000 0.231 247 S C 1.127 175.735 174.600 0.014 0.000 0.987 247 S CA 0.107 58.297 58.200 -0.016 0.000 0.936 247 S CB -0.811 62.377 63.200 -0.020 0.000 0.766 247 S HN -0.009 nan 8.310 nan 0.000 0.528 248 S N 2.136 117.859 115.700 0.040 0.000 2.645 248 S HA 0.281 4.714 4.470 -0.062 0.000 0.266 248 S C -0.244 174.394 174.600 0.064 0.000 1.258 248 S CA -0.485 57.749 58.200 0.057 0.000 0.990 248 S CB 0.680 63.929 63.200 0.082 0.000 0.967 248 S HN 0.448 nan 8.310 nan 0.000 0.556 249 D N 1.333 121.762 120.400 0.048 0.000 2.483 249 D HA 0.371 4.974 4.640 -0.062 0.000 0.220 249 D C -0.777 175.552 176.300 0.048 0.000 1.173 249 D CA 0.010 54.033 54.000 0.038 0.000 0.964 249 D CB -0.368 40.441 40.800 0.016 0.000 1.046 249 D HN 0.384 nan 8.370 nan 0.000 0.517 250 I N 2.109 122.724 120.570 0.076 0.000 2.647 250 I HA 0.466 4.598 4.170 -0.062 0.000 0.295 250 I C -1.354 174.802 176.117 0.064 0.000 1.078 250 I CA -1.081 60.263 61.300 0.072 0.000 1.048 250 I CB 1.584 39.669 38.000 0.142 0.000 1.239 250 I HN -0.046 nan 8.210 nan 0.000 0.421 251 K N 5.833 126.245 120.400 0.020 0.000 2.292 251 K HA 0.594 4.877 4.320 -0.062 0.000 0.257 251 K C -1.785 174.812 176.600 -0.005 0.000 0.940 251 K CA -0.472 55.835 56.287 0.033 0.000 0.811 251 K CB 1.773 34.285 32.500 0.021 0.000 1.120 251 K HN 0.365 nan 8.250 nan 0.000 0.428 252 V N 5.848 125.787 119.914 0.040 0.000 2.394 252 V HA 0.501 4.584 4.120 -0.062 0.000 0.282 252 V C -0.210 175.984 176.094 0.168 0.000 1.031 252 V CA -0.598 61.702 62.300 -0.001 0.000 0.881 252 V CB 1.207 33.003 31.823 -0.045 0.000 0.982 252 V HN 0.792 nan 8.190 nan 0.000 0.451 253 M N 5.842 125.548 119.600 0.177 0.000 2.383 253 M HA 0.683 5.126 4.480 -0.062 0.000 0.325 253 M C -0.738 175.752 176.300 0.317 0.000 1.092 253 M CA -0.103 55.392 55.300 0.325 0.000 0.961 253 M CB 2.127 34.975 32.600 0.413 0.000 1.672 253 M HN 0.497 nan 8.290 nan 0.000 0.438 254 M N 1.996 121.791 119.600 0.326 0.000 2.464 254 M HA 0.640 5.083 4.480 -0.062 0.000 0.308 254 M C -1.457 175.023 176.300 0.300 0.000 1.127 254 M CA -0.509 54.938 55.300 0.245 0.000 0.913 254 M CB 2.525 35.192 32.600 0.112 0.000 1.689 254 M HN 0.778 nan 8.290 nan 0.000 0.445 255 C N 1.774 121.207 119.300 0.221 0.000 2.880 255 C HA 1.004 5.427 4.460 -0.062 0.000 0.320 255 C C -0.317 174.742 174.990 0.115 0.000 1.176 255 C CA 0.230 59.343 59.018 0.160 0.000 1.390 255 C CB 1.211 29.013 27.740 0.104 0.000 1.846 255 C HN 1.098 nan 8.230 nan 0.000 0.478 256 G N 4.386 113.240 108.800 0.091 0.000 2.321 256 G HA2 0.501 4.423 3.960 -0.062 0.000 0.296 256 G HA3 0.501 4.423 3.960 -0.062 0.000 0.296 256 G C -3.464 171.480 174.900 0.073 0.000 1.287 256 G CA -0.584 44.579 45.100 0.106 0.000 0.846 256 G HN 0.526 nan 8.290 nan 0.000 0.508 257 P HA 0.211 nan 4.420 nan 0.000 0.267 257 P C -1.703 175.603 177.300 0.011 0.000 1.200 257 P CA -0.980 62.150 63.100 0.050 0.000 0.772 257 P CB 0.706 32.456 31.700 0.083 0.000 0.855 258 P HA -0.166 nan 4.420 nan 0.000 0.218 258 P C 1.313 178.587 177.300 -0.043 0.000 1.148 258 P CA 1.405 64.486 63.100 -0.031 0.000 0.822 258 P CB -0.088 31.588 31.700 -0.040 0.000 0.784 259 M N -1.171 118.402 119.600 -0.046 0.000 2.254 259 M HA 0.020 4.463 4.480 -0.062 0.000 0.265 259 M C 2.225 178.460 176.300 -0.107 0.000 1.066 259 M CA 1.420 56.672 55.300 -0.080 0.000 1.123 259 M CB -0.924 31.627 32.600 -0.083 0.000 1.388 259 M HN -0.219 nan 8.290 nan 0.000 0.425 260 M N -0.225 119.338 119.600 -0.062 0.000 2.132 260 M HA -0.217 4.225 4.480 -0.062 0.000 0.263 260 M C 1.267 177.531 176.300 -0.060 0.000 1.065 260 M CA 1.742 57.011 55.300 -0.052 0.000 1.122 260 M CB -0.328 32.292 32.600 0.033 0.000 1.365 260 M HN 0.275 nan 8.290 nan 0.000 0.411 261 N N 0.824 119.499 118.700 -0.042 0.000 2.142 261 N HA -0.176 4.526 4.740 -0.062 0.000 0.186 261 N C 1.570 177.016 175.510 -0.106 0.000 1.023 261 N CA 1.227 54.245 53.050 -0.053 0.000 0.852 261 N CB -0.489 37.980 38.487 -0.030 0.000 0.998 261 N HN 0.444 nan 8.380 nan 0.000 0.424 262 K N 0.826 121.163 120.400 -0.105 0.000 2.057 262 K HA -0.009 4.274 4.320 -0.062 0.000 0.207 262 K C 1.805 178.292 176.600 -0.189 0.000 1.049 262 K CA 1.243 57.456 56.287 -0.124 0.000 0.931 262 K CB -0.051 32.389 32.500 -0.101 0.000 0.714 262 K HN 0.105 nan 8.250 nan 0.000 0.440 263 A N 0.836 123.521 122.820 -0.224 0.000 1.969 263 A HA -0.107 4.175 4.320 -0.062 0.000 0.218 263 A C 2.027 179.346 177.584 -0.442 0.000 1.169 263 A CA 1.094 52.922 52.037 -0.349 0.000 0.635 263 A CB -0.287 18.500 19.000 -0.356 0.000 0.810 263 A HN 0.262 nan 8.150 nan 0.000 0.445 264 M N -0.638 118.806 119.600 -0.260 0.000 2.175 264 M HA -0.148 4.294 4.480 -0.062 0.000 0.264 264 M C 2.258 178.377 176.300 -0.303 0.000 1.063 264 M CA 1.744 56.934 55.300 -0.184 0.000 1.119 264 M CB -1.397 31.153 32.600 -0.082 0.000 1.377 264 M HN 0.711 nan 8.290 nan 0.000 0.415 265 Q N -0.010 119.567 119.800 -0.372 0.000 2.124 265 Q HA -0.116 4.187 4.340 -0.062 0.000 0.202 265 Q C 1.983 177.757 176.000 -0.377 0.000 0.977 265 Q CA 1.789 57.265 55.803 -0.546 0.000 0.850 265 Q CB -0.261 28.250 28.738 -0.379 0.000 0.901 265 Q HN 0.550 nan 8.270 nan 0.000 0.429 266 G N -0.296 108.340 108.800 -0.275 0.000 2.446 266 G HA2 -0.296 3.626 3.960 -0.062 0.000 0.217 266 G HA3 -0.296 3.626 3.960 -0.062 0.000 0.217 266 G C 0.837 175.667 174.900 -0.115 0.000 1.168 266 G CA 1.302 46.283 45.100 -0.200 0.000 0.771 266 G HN 0.558 nan 8.290 nan 0.000 0.551 267 H N -0.098 118.916 119.070 -0.093 0.000 2.389 267 H HA 0.110 4.629 4.556 -0.062 0.000 0.299 267 H C 2.604 177.928 175.328 -0.006 0.000 1.081 267 H CA 0.625 56.647 56.048 -0.043 0.000 1.345 267 H CB 0.002 29.739 29.762 -0.041 0.000 1.393 267 H HN 0.240 nan 8.280 nan 0.000 0.520 268 L N 0.435 121.650 121.223 -0.012 0.000 2.156 268 L HA -0.122 4.181 4.340 -0.062 0.000 0.208 268 L C 2.173 179.183 176.870 0.233 0.000 1.095 268 L CA 1.031 55.905 54.840 0.058 0.000 0.770 268 L CB -0.249 41.568 42.059 -0.405 0.000 0.914 268 L HN 0.358 nan 8.230 nan 0.000 0.439 269 E N -0.225 120.021 120.200 0.077 0.000 2.051 269 E HA -0.191 4.122 4.350 -0.062 0.000 0.192 269 E C 2.121 178.813 176.600 0.153 0.000 0.991 269 E CA 1.763 58.270 56.400 0.178 0.000 0.799 269 E CB -0.109 29.666 29.700 0.125 0.000 0.748 269 E HN 0.372 nan 8.360 nan 0.000 0.449 270 T N 1.364 115.994 114.554 0.127 0.000 2.665 270 T HA -0.146 4.166 4.350 -0.062 0.000 0.268 270 T C 1.758 176.524 174.700 0.109 0.000 1.035 270 T CA 0.983 63.151 62.100 0.114 0.000 1.151 270 T CB -0.129 68.819 68.868 0.134 0.000 0.862 270 T HN 0.096 nan 8.240 nan 0.000 0.438 271 L N -0.098 121.219 121.223 0.158 0.000 2.554 271 L HA 0.233 4.535 4.340 -0.062 0.000 0.226 271 L C 1.875 178.731 176.870 -0.023 0.000 1.137 271 L CA 0.502 55.410 54.840 0.113 0.000 0.863 271 L CB -0.192 42.031 42.059 0.273 0.000 0.985 271 L HN 0.531 nan 8.230 nan 0.000 0.451 272 G N -1.487 107.345 108.800 0.053 0.000 2.144 272 G HA2 -0.274 3.649 3.960 -0.062 0.000 0.218 272 G HA3 -0.274 3.649 3.960 -0.062 0.000 0.218 272 G C -0.075 174.819 174.900 -0.009 0.000 0.988 272 G CA -0.603 44.492 45.100 -0.008 0.000 0.659 272 G HN 0.213 nan 8.290 nan 0.000 0.522 273 Y N 1.692 122.126 120.300 0.224 0.000 2.336 273 Y HA 0.500 5.013 4.550 -0.061 0.000 0.331 273 Y C 1.492 177.602 175.900 0.349 0.000 1.211 273 Y CA 0.454 58.730 58.100 0.293 0.000 1.346 273 Y CB 0.929 39.636 38.460 0.412 0.000 1.271 273 Y HN 0.265 nan 8.280 nan 0.000 0.538 274 T N -0.710 114.036 114.554 0.320 0.000 2.918 274 T HA 0.269 4.582 4.350 -0.062 0.000 0.283 274 T C -2.119 172.376 174.700 -0.342 0.000 1.001 274 T CA -2.301 59.837 62.100 0.063 0.000 1.041 274 T CB 1.640 70.509 68.868 0.001 0.000 1.028 274 T HN 0.307 nan 8.240 nan 0.000 0.511 275 P HA -0.121 nan 4.420 nan 0.000 0.219 275 P C 1.485 178.296 177.300 -0.815 0.000 1.146 275 P CA 0.865 63.173 63.100 -1.320 0.000 0.808 275 P CB 0.019 31.292 31.700 -0.712 0.000 0.779 276 E N 0.119 120.083 120.200 -0.394 0.000 2.418 276 E HA -0.170 4.143 4.350 -0.062 0.000 0.197 276 E C 1.260 177.776 176.600 -0.140 0.000 1.026 276 E CA 0.908 57.171 56.400 -0.229 0.000 0.862 276 E CB -0.752 28.866 29.700 -0.137 0.000 0.799 276 E HN 0.434 nan 8.360 nan 0.000 0.518 277 Q N -0.019 119.725 119.800 -0.093 0.000 2.360 277 Q HA 0.102 4.404 4.340 -0.062 0.000 0.202 277 Q C -0.297 175.823 176.000 0.200 0.000 0.915 277 Q CA 0.171 56.028 55.803 0.090 0.000 0.943 277 Q CB 0.030 28.925 28.738 0.262 0.000 1.064 277 Q HN 0.383 nan 8.270 nan 0.000 0.511 278 W N -1.053 120.289 121.300 0.070 0.000 3.029 278 W HA 0.673 5.293 4.660 -0.067 0.000 0.339 278 W C -1.740 174.867 176.519 0.147 0.000 1.198 278 W CA -1.781 55.608 57.345 0.074 0.000 1.148 278 W CB 0.596 30.078 29.460 0.035 0.000 1.451 278 W HN -0.161 nan 8.180 nan 0.000 0.564 279 F N 2.789 122.914 119.950 0.292 0.000 2.588 279 F HA 0.665 5.153 4.527 -0.064 0.000 0.314 279 F C -1.525 174.347 175.800 0.119 0.000 1.134 279 F CA -1.416 56.645 58.000 0.103 0.000 0.961 279 F CB 1.263 40.227 39.000 -0.061 0.000 1.239 279 F HN 0.355 nan 8.300 nan 0.000 0.448 280 I N 6.827 127.162 120.570 -0.393 0.000 2.336 280 I HA 0.262 4.395 4.170 -0.062 0.000 0.292 280 I C -0.192 175.488 176.117 -0.728 0.000 0.991 280 I CA -0.618 60.493 61.300 -0.315 0.000 1.227 280 I CB 0.961 38.893 38.000 -0.114 0.000 1.366 280 I HN 0.503 nan 8.210 nan 0.000 0.466 281 F N 0.000 119.750 119.950 -0.334 0.000 2.286 281 F HA 0.000 4.486 4.527 -0.068 0.000 0.279 281 F CA 0.000 57.885 58.000 -0.192 0.000 1.383 281 F CB 0.000 39.033 39.000 0.054 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574