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_B 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 0.000 176.585 176.600 -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 32.491 32.500 -0.015 0.000 1.064 40 R N 1.870 122.345 120.500 -0.043 0.000 2.539 40 R HA 0.222 4.620 4.340 0.096 0.000 0.275 40 R C 0.107 176.398 176.300 -0.016 0.000 1.077 40 R CA -0.553 55.527 56.100 -0.034 0.000 1.097 40 R CB 0.571 30.826 30.300 -0.074 0.000 1.018 40 R HN 0.445 nan 8.270 nan 0.000 0.483 41 E N 2.874 123.075 120.200 0.002 0.000 2.492 41 E HA -0.034 4.374 4.350 0.096 0.000 0.266 41 E C -1.965 174.637 176.600 0.003 0.000 1.047 41 E CA -0.887 55.517 56.400 0.006 0.000 0.968 41 E CB -0.258 29.454 29.700 0.020 0.000 0.960 41 E HN 0.380 nan 8.360 nan 0.000 0.452 42 P HA -0.003 nan 4.420 nan 0.000 0.269 42 P C 0.310 177.612 177.300 0.003 0.000 1.217 42 P CA 0.158 63.253 63.100 -0.009 0.000 0.783 42 P CB 0.523 32.211 31.700 -0.020 0.000 0.898 43 A N 2.323 125.143 122.820 0.001 0.000 1.902 43 A HA -0.060 4.317 4.320 0.096 0.000 0.217 43 A C 0.879 178.496 177.584 0.055 0.000 1.181 43 A CA 1.326 53.380 52.037 0.029 0.000 0.623 43 A CB -0.877 18.127 19.000 0.007 0.000 0.818 43 A HN 0.484 nan 8.150 nan 0.000 0.443 44 L N -0.179 121.038 121.223 -0.011 0.000 2.331 44 L HA 0.371 4.768 4.340 0.096 0.000 0.275 44 L C -0.156 176.699 176.870 -0.025 0.000 1.022 44 L CA -0.737 54.097 54.840 -0.011 0.000 0.812 44 L CB 1.302 43.299 42.059 -0.103 0.000 1.257 44 L HN 0.312 nan 8.230 nan 0.000 0.435 45 N N 2.365 121.050 118.700 -0.026 0.000 2.321 45 N HA 0.343 5.141 4.740 0.096 0.000 0.299 45 N C -2.280 173.174 175.510 -0.093 0.000 1.048 45 N CA -1.783 51.239 53.050 -0.047 0.000 0.836 45 N CB 2.876 41.347 38.487 -0.026 0.000 1.269 45 N HN 0.235 nan 8.380 nan 0.000 0.486 46 P HA 0.055 nan 4.420 nan 0.000 0.233 46 P C 0.256 177.472 177.300 -0.140 0.000 1.167 46 P CA 0.889 63.917 63.100 -0.120 0.000 0.770 46 P CB 0.486 32.131 31.700 -0.091 0.000 0.837 47 N N -0.532 118.101 118.700 -0.113 0.000 2.414 47 N HA 0.046 4.844 4.740 0.096 0.000 0.177 47 N C 0.306 175.749 175.510 -0.112 0.000 1.062 47 N CA 0.490 53.479 53.050 -0.101 0.000 0.890 47 N CB 0.576 39.032 38.487 -0.051 0.000 1.070 47 N HN 0.301 nan 8.380 nan 0.000 0.454 48 E N 0.708 120.842 120.200 -0.109 0.000 2.199 48 E HA 0.221 4.629 4.350 0.096 0.000 0.265 48 E C -0.971 175.582 176.600 -0.077 0.000 0.882 48 E CA -0.638 55.740 56.400 -0.037 0.000 0.759 48 E CB 1.416 31.125 29.700 0.016 0.000 1.148 48 E HN 0.083 nan 8.360 nan 0.000 0.412 49 Y N 1.830 122.171 120.300 0.069 0.000 2.712 49 Y HA -0.014 4.593 4.550 0.096 0.000 0.333 49 Y C 0.771 176.716 175.900 0.075 0.000 1.225 49 Y CA 0.675 58.830 58.100 0.093 0.000 1.499 49 Y CB 0.413 38.931 38.460 0.098 0.000 1.288 49 Y HN 0.196 nan 8.280 nan 0.000 0.575 50 K N 2.811 123.363 120.400 0.255 0.000 2.340 50 K HA 0.449 4.827 4.320 0.096 0.000 0.244 50 K C -0.918 175.717 176.600 0.057 0.000 0.973 50 K CA -1.236 55.105 56.287 0.090 0.000 0.828 50 K CB 1.933 34.418 32.500 -0.024 0.000 1.226 50 K HN 0.423 nan 8.250 nan 0.000 0.437 51 K N 1.708 122.037 120.400 -0.118 0.000 2.201 51 K HA 0.345 4.723 4.320 0.096 0.000 0.278 51 K C -0.988 175.529 176.600 -0.138 0.000 1.027 51 K CA -0.263 55.983 56.287 -0.067 0.000 0.909 51 K CB 0.558 32.845 32.500 -0.355 0.000 1.062 51 K HN 0.323 nan 8.250 nan 0.000 0.465 52 F N 2.181 122.412 119.950 0.468 0.000 2.507 52 F HA 0.368 4.953 4.527 0.096 0.000 0.325 52 F C 0.320 176.509 175.800 0.648 0.000 1.116 52 F CA -0.963 57.371 58.000 0.556 0.000 0.930 52 F CB 1.688 40.963 39.000 0.458 0.000 1.146 52 F HN 0.307 nan 8.300 nan 0.000 0.447 53 M N 4.416 124.446 119.600 0.717 0.000 2.216 53 M HA 0.396 4.934 4.480 0.096 0.000 0.356 53 M C -0.961 175.524 176.300 0.308 0.000 1.205 53 M CA -1.047 54.486 55.300 0.388 0.000 1.122 53 M CB 0.960 33.666 32.600 0.176 0.000 1.571 53 M HN 0.632 nan 8.290 nan 0.000 0.464 54 L N 5.554 126.826 121.223 0.081 0.000 2.477 54 L HA 0.146 4.543 4.340 0.096 0.000 0.272 54 L C 1.063 177.782 176.870 -0.252 0.000 1.157 54 L CA 0.823 55.460 54.840 -0.338 0.000 0.889 54 L CB 0.315 42.177 42.059 -0.329 0.000 1.158 54 L HN 0.910 nan 8.230 nan 0.000 0.473 55 R N 3.480 123.806 120.500 -0.290 0.000 2.057 55 R HA 0.125 4.523 4.340 0.096 0.000 0.224 55 R C -0.371 175.801 176.300 -0.214 0.000 1.136 55 R CA 1.170 57.155 56.100 -0.192 0.000 0.968 55 R CB 0.338 30.543 30.300 -0.159 0.000 0.863 55 R HN 0.871 nan 8.270 nan 0.000 0.433 56 E N -0.005 120.032 120.200 -0.272 0.000 2.416 56 E HA 0.228 4.636 4.350 0.096 0.000 0.280 56 E C -1.760 174.666 176.600 -0.290 0.000 1.055 56 E CA -1.094 55.161 56.400 -0.241 0.000 0.825 56 E CB 1.613 31.186 29.700 -0.210 0.000 1.312 56 E HN 0.160 nan 8.360 nan 0.000 0.452 57 K N 0.322 120.550 120.400 -0.286 0.000 2.443 57 K HA 0.528 4.906 4.320 0.096 0.000 0.251 57 K C -1.126 175.265 176.600 -0.348 0.000 0.972 57 K CA -0.889 55.149 56.287 -0.414 0.000 0.833 57 K CB 2.521 34.692 32.500 -0.549 0.000 1.317 57 K HN 0.701 nan 8.250 nan 0.000 0.441 58 Q N 1.025 120.587 119.800 -0.396 0.000 2.418 58 Q HA 0.437 4.834 4.340 0.096 0.000 0.282 58 Q C -1.234 174.599 176.000 -0.277 0.000 1.044 58 Q CA -1.034 54.602 55.803 -0.278 0.000 0.813 58 Q CB 1.434 30.052 28.738 -0.200 0.000 1.428 58 Q HN 0.557 nan 8.270 nan 0.000 0.402 59 I N 2.412 122.863 120.570 -0.197 0.000 2.533 59 I HA 0.003 4.231 4.170 0.096 0.000 0.284 59 I C 0.665 176.709 176.117 -0.121 0.000 1.109 59 I CA 0.280 61.486 61.300 -0.156 0.000 1.412 59 I CB 0.480 38.412 38.000 -0.113 0.000 1.396 59 I HN 0.726 nan 8.210 nan 0.000 0.543 60 I N 5.164 125.668 120.570 -0.110 0.000 2.685 60 I HA 0.035 4.263 4.170 0.096 0.000 0.251 60 I C 0.587 176.673 176.117 -0.053 0.000 1.102 60 I CA 0.412 61.669 61.300 -0.071 0.000 1.442 60 I CB -0.021 37.945 38.000 -0.057 0.000 1.194 60 I HN 0.790 nan 8.210 nan 0.000 0.448 61 N N -1.291 117.365 118.700 -0.073 0.000 3.522 61 N HA 0.021 4.819 4.740 0.096 0.000 0.328 61 N C 0.797 176.261 175.510 -0.076 0.000 1.623 61 N CA -0.414 52.610 53.050 -0.043 0.000 0.812 61 N CB -0.062 38.412 38.487 -0.021 0.000 2.008 61 N HN 0.034 nan 8.380 nan 0.000 0.601 62 H N -0.661 118.380 119.070 -0.047 0.000 2.387 62 H HA -0.063 4.551 4.556 0.096 0.000 0.299 62 H C -0.101 175.198 175.328 -0.048 0.000 1.099 62 H CA 2.141 58.160 56.048 -0.047 0.000 1.315 62 H CB -0.527 29.207 29.762 -0.046 0.000 1.380 62 H HN 0.717 nan 8.280 nan 0.000 0.513 63 N N 0.205 118.543 118.700 -0.604 0.000 2.238 63 N HA 0.088 4.886 4.740 0.096 0.000 0.235 63 N C -0.800 174.553 175.510 -0.261 0.000 1.209 63 N CA -0.293 52.534 53.050 -0.372 0.000 0.879 63 N CB 0.549 38.793 38.487 -0.404 0.000 1.136 63 N HN 0.096 nan 8.380 nan 0.000 0.517 64 T N 0.247 114.675 114.554 -0.209 0.000 2.916 64 T HA 0.629 5.036 4.350 0.096 0.000 0.298 64 T C -0.658 173.991 174.700 -0.086 0.000 1.031 64 T CA -0.528 61.508 62.100 -0.107 0.000 0.993 64 T CB 2.079 70.888 68.868 -0.098 0.000 1.045 64 T HN 0.035 nan 8.240 nan 0.000 0.454 65 R N 0.996 121.469 120.500 -0.046 0.000 2.837 65 R HA 0.747 5.145 4.340 0.096 0.000 0.271 65 R C -1.629 174.516 176.300 -0.258 0.000 0.993 65 R CA -0.889 55.067 56.100 -0.240 0.000 0.931 65 R CB 1.241 31.255 30.300 -0.476 0.000 1.206 65 R HN 0.398 nan 8.270 nan 0.000 0.474 66 L N 1.960 122.938 121.223 -0.408 0.000 2.296 66 L HA 0.594 4.992 4.340 0.096 0.000 0.286 66 L C -1.604 174.962 176.870 -0.506 0.000 1.023 66 L CA -0.230 54.459 54.840 -0.252 0.000 0.812 66 L CB 0.712 42.682 42.059 -0.149 0.000 1.223 66 L HN 0.505 nan 8.230 nan 0.000 0.421 67 F N 4.483 124.392 119.950 -0.067 0.000 2.449 67 F HA 0.566 5.151 4.527 0.096 0.000 0.342 67 F C 0.216 175.861 175.800 -0.258 0.000 1.127 67 F CA -0.596 57.278 58.000 -0.210 0.000 0.975 67 F CB 1.445 40.365 39.000 -0.134 0.000 1.146 67 F HN 0.385 nan 8.300 nan 0.000 0.444 68 R N 3.794 124.108 120.500 -0.309 0.000 2.295 68 R HA 0.618 5.015 4.340 0.096 0.000 0.324 68 R C -1.815 174.171 176.300 -0.524 0.000 0.968 68 R CA -0.362 55.580 56.100 -0.264 0.000 0.837 68 R CB 0.704 30.853 30.300 -0.251 0.000 1.133 68 R HN 0.533 nan 8.270 nan 0.000 0.450 69 F N 2.007 121.737 119.950 -0.366 0.000 2.492 69 F HA 0.381 4.966 4.527 0.096 0.000 0.327 69 F C 0.467 176.160 175.800 -0.178 0.000 1.079 69 F CA -0.786 56.990 58.000 -0.372 0.000 0.967 69 F CB 1.846 40.331 39.000 -0.859 0.000 1.169 69 F HN 0.503 nan 8.300 nan 0.000 0.472 70 N N 2.161 120.991 118.700 0.218 0.000 2.513 70 N HA 0.321 5.119 4.740 0.096 0.000 0.268 70 N C -0.738 175.078 175.510 0.510 0.000 1.180 70 N CA -0.423 52.810 53.050 0.306 0.000 0.948 70 N CB 0.769 39.419 38.487 0.272 0.000 1.083 70 N HN 0.347 nan 8.380 nan 0.000 0.455 71 L N 1.339 122.854 121.223 0.487 0.000 2.479 71 L HA 0.151 4.549 4.340 0.096 0.000 0.249 71 L C 1.515 178.721 176.870 0.561 0.000 1.178 71 L CA -0.504 54.692 54.840 0.593 0.000 0.811 71 L CB 0.473 42.781 42.059 0.415 0.000 1.187 71 L HN 0.690 nan 8.230 nan 0.000 0.480 72 H N -1.869 117.417 119.070 0.359 0.000 2.502 72 H HA 0.003 4.617 4.556 0.096 0.000 0.283 72 H C 0.017 175.476 175.328 0.218 0.000 1.015 72 H CA 0.323 56.504 56.048 0.220 0.000 1.298 72 H CB 0.354 30.206 29.762 0.150 0.000 1.411 72 H HN 0.320 nan 8.280 nan 0.000 0.556 73 H N -0.597 118.635 119.070 0.270 0.000 2.679 73 H HA 0.118 4.731 4.556 0.096 0.000 0.360 73 H C -2.225 173.196 175.328 0.156 0.000 1.105 73 H CA -2.166 53.986 56.048 0.173 0.000 1.196 73 H CB 2.515 32.360 29.762 0.140 0.000 1.636 73 H HN -0.119 nan 8.280 nan 0.000 0.531 74 P HA -0.114 nan 4.420 nan 0.000 0.220 74 P C 0.660 178.101 177.300 0.235 0.000 1.144 74 P CA 1.066 64.241 63.100 0.124 0.000 0.800 74 P CB 0.494 32.200 31.700 0.010 0.000 0.772 75 E N -1.279 119.189 120.200 0.446 0.000 2.481 75 E HA 0.056 4.463 4.350 0.096 0.000 0.198 75 E C 0.078 176.776 176.600 0.165 0.000 1.027 75 E CA 0.274 56.837 56.400 0.271 0.000 0.900 75 E CB -0.192 29.648 29.700 0.233 0.000 0.993 75 E HN 0.326 nan 8.360 nan 0.000 0.482 76 D N 1.026 121.545 120.400 0.199 0.000 2.382 76 D HA 0.106 4.803 4.640 0.096 0.000 0.240 76 D C 0.418 176.764 176.300 0.078 0.000 1.146 76 D CA 0.055 54.126 54.000 0.118 0.000 0.897 76 D CB 1.467 42.368 40.800 0.169 0.000 1.197 76 D HN -0.152 nan 8.370 nan 0.000 0.432 77 V N -1.271 118.661 119.914 0.030 0.000 3.074 77 V HA 0.365 4.543 4.120 0.096 0.000 0.314 77 V C 1.068 177.142 176.094 -0.033 0.000 1.117 77 V CA -0.868 61.427 62.300 -0.009 0.000 1.014 77 V CB 1.382 33.188 31.823 -0.028 0.000 1.057 77 V HN 0.314 nan 8.190 nan 0.000 0.438 78 V N 1.472 121.341 119.914 -0.076 0.000 2.295 78 V HA 0.134 4.312 4.120 0.096 0.000 0.246 78 V C 2.148 178.165 176.094 -0.129 0.000 1.049 78 V CA 2.492 64.698 62.300 -0.157 0.000 1.024 78 V CB -1.254 30.416 31.823 -0.255 0.000 0.648 78 V HN 2.013 nan 8.190 nan 0.000 0.447 79 G N 0.315 109.057 108.800 -0.096 0.000 2.212 79 G HA2 -0.240 3.778 3.960 0.096 0.000 0.255 79 G HA3 -0.240 3.778 3.960 0.096 0.000 0.255 79 G C -0.113 174.739 174.900 -0.079 0.000 1.062 79 G CA 0.085 45.142 45.100 -0.073 0.000 0.815 79 G HN 0.438 nan 8.290 nan 0.000 0.497 80 L N 0.782 121.948 121.223 -0.094 0.000 2.360 80 L HA 0.310 4.707 4.340 0.096 0.000 0.276 80 L C -1.300 175.540 176.870 -0.051 0.000 1.121 80 L CA -1.841 52.950 54.840 -0.083 0.000 0.845 80 L CB 0.622 42.626 42.059 -0.092 0.000 1.143 80 L HN -0.008 nan 8.230 nan 0.000 0.452 81 P HA 0.031 nan 4.420 nan 0.000 0.270 81 P C -0.359 176.952 177.300 0.017 0.000 1.223 81 P CA -0.461 62.645 63.100 0.011 0.000 0.785 81 P CB 0.348 32.065 31.700 0.027 0.000 0.923 82 I N 1.461 122.049 120.570 0.030 0.000 2.668 82 I HA 0.106 4.334 4.170 0.096 0.000 0.285 82 I C 1.812 177.974 176.117 0.075 0.000 1.168 82 I CA 0.911 62.177 61.300 -0.056 0.000 1.424 82 I CB -1.245 36.559 38.000 -0.327 0.000 1.377 82 I HN 0.814 nan 8.210 nan 0.000 0.560 83 G N 5.023 113.815 108.800 -0.014 0.000 2.195 83 G HA2 -0.224 3.793 3.960 0.096 0.000 0.246 83 G HA3 -0.224 3.793 3.960 0.096 0.000 0.246 83 G C 0.376 175.407 174.900 0.218 0.000 0.984 83 G CA -0.254 44.856 45.100 0.017 0.000 0.633 83 G HN 0.568 nan 8.290 nan 0.000 0.525 84 Q N -0.026 119.848 119.800 0.123 0.000 2.204 84 Q HA 0.639 5.036 4.340 0.096 0.000 0.254 84 Q C 0.172 176.189 176.000 0.027 0.000 0.981 84 Q CA -0.479 55.354 55.803 0.050 0.000 0.897 84 Q CB 1.088 29.807 28.738 -0.032 0.000 1.273 84 Q HN 0.826 nan 8.270 nan 0.000 0.464 85 H N -1.918 117.174 119.070 0.036 0.000 2.908 85 H HA 0.575 5.188 4.556 0.095 0.000 0.350 85 H C -0.955 174.351 175.328 -0.037 0.000 1.217 85 H CA -1.116 54.930 56.048 -0.004 0.000 1.168 85 H CB 0.891 30.665 29.762 0.020 0.000 1.891 85 H HN 0.380 nan 8.280 nan 0.000 0.566 86 M N 1.232 120.892 119.600 0.099 0.000 2.235 86 M HA 0.243 4.780 4.480 0.096 0.000 0.351 86 M C -0.087 176.339 176.300 0.210 0.000 1.178 86 M CA -0.394 54.924 55.300 0.031 0.000 1.143 86 M CB 1.535 34.100 32.600 -0.059 0.000 1.530 86 M HN 0.666 nan 8.290 nan 0.000 0.461 87 S N 2.573 118.365 115.700 0.153 0.000 2.437 87 S HA 0.589 5.116 4.470 0.096 0.000 0.305 87 S C -0.824 173.979 174.600 0.338 0.000 1.109 87 S CA -0.740 57.607 58.200 0.246 0.000 1.099 87 S CB 0.675 63.987 63.200 0.186 0.000 1.004 87 S HN 0.484 nan 8.310 nan 0.000 0.475 88 V N 5.561 125.695 119.914 0.367 0.000 2.667 88 V HA 0.616 4.794 4.120 0.096 0.000 0.308 88 V C 0.000 176.250 176.094 0.260 0.000 1.048 88 V CA -0.772 61.735 62.300 0.346 0.000 0.928 88 V CB 1.882 33.897 31.823 0.321 0.000 1.004 88 V HN 0.885 nan 8.190 nan 0.000 0.444 89 K N 2.729 123.169 120.400 0.067 0.000 2.385 89 K HA 0.909 5.287 4.320 0.096 0.000 0.248 89 K C -1.145 175.265 176.600 -0.317 0.000 0.955 89 K CA -0.487 55.639 56.287 -0.269 0.000 0.816 89 K CB 2.313 34.422 32.500 -0.651 0.000 1.250 89 K HN 0.883 nan 8.250 nan 0.000 0.434 90 A N 1.382 123.913 122.820 -0.481 0.000 2.594 90 A HA 0.511 4.889 4.320 0.096 0.000 0.295 90 A C -1.345 175.911 177.584 -0.546 0.000 1.071 90 A CA -0.777 50.892 52.037 -0.612 0.000 0.685 90 A CB 1.872 20.187 19.000 -1.142 0.000 1.285 90 A HN 0.597 nan 8.150 nan 0.000 0.405 91 T N 1.412 115.703 114.554 -0.438 0.000 2.744 91 T HA 0.544 4.952 4.350 0.096 0.000 0.291 91 T C -0.653 173.920 174.700 -0.212 0.000 0.957 91 T CA -0.170 61.768 62.100 -0.269 0.000 1.002 91 T CB 0.632 69.417 68.868 -0.138 0.000 0.919 91 T HN 0.634 nan 8.240 nan 0.000 0.468 92 V N 3.754 123.566 119.914 -0.170 0.000 2.482 92 V HA 0.318 4.496 4.120 0.096 0.000 0.295 92 V C 0.232 176.296 176.094 -0.050 0.000 1.026 92 V CA -0.861 61.392 62.300 -0.080 0.000 0.856 92 V CB 1.520 33.293 31.823 -0.083 0.000 1.001 92 V HN 0.986 nan 8.190 nan 0.000 0.424 93 D N 4.182 124.570 120.400 -0.020 0.000 2.751 93 D HA -0.203 4.494 4.640 0.096 0.000 0.233 93 D C 1.294 177.580 176.300 -0.022 0.000 1.149 93 D CA 1.573 55.563 54.000 -0.016 0.000 0.682 93 D CB -0.656 40.135 40.800 -0.014 0.000 1.068 93 D HN 1.469 nan 8.370 nan 0.000 0.429 94 G N -0.259 108.524 108.800 -0.028 0.000 2.162 94 G HA2 -0.338 3.680 3.960 0.096 0.000 0.260 94 G HA3 -0.338 3.680 3.960 0.096 0.000 0.260 94 G C 0.258 175.133 174.900 -0.042 0.000 0.976 94 G CA 0.952 46.034 45.100 -0.029 0.000 0.655 94 G HN 0.464 nan 8.290 nan 0.000 0.533 95 K N 0.104 120.466 120.400 -0.063 0.000 2.385 95 K HA 0.493 4.871 4.320 0.096 0.000 0.248 95 K C -0.393 176.121 176.600 -0.144 0.000 0.955 95 K CA -0.776 55.467 56.287 -0.074 0.000 0.816 95 K CB 1.842 34.311 32.500 -0.051 0.000 1.250 95 K HN 0.274 nan 8.250 nan 0.000 0.434 96 E N 2.656 122.750 120.200 -0.176 0.000 2.227 96 E HA 0.282 4.689 4.350 0.096 0.000 0.282 96 E C -0.342 175.948 176.600 -0.518 0.000 1.015 96 E CA -0.466 55.708 56.400 -0.378 0.000 0.823 96 E CB 1.036 30.493 29.700 -0.405 0.000 1.081 96 E HN 0.404 nan 8.360 nan 0.000 0.396 97 I N -0.721 119.478 120.570 -0.619 0.000 2.693 97 I HA 0.560 4.787 4.170 0.096 0.000 0.303 97 I C -1.255 174.491 176.117 -0.617 0.000 1.025 97 I CA -1.094 59.919 61.300 -0.478 0.000 1.086 97 I CB 1.243 39.112 38.000 -0.219 0.000 1.268 97 I HN 0.369 nan 8.210 nan 0.000 0.440 98 Y N 3.363 123.649 120.300 -0.023 0.000 2.421 98 Y HA 0.713 5.321 4.550 0.096 0.000 0.339 98 Y C -0.413 175.499 175.900 0.020 0.000 0.996 98 Y CA -0.852 57.260 58.100 0.019 0.000 1.046 98 Y CB 1.827 40.316 38.460 0.049 0.000 1.226 98 Y HN 0.427 nan 8.280 nan 0.000 0.445 99 R N 2.565 123.173 120.500 0.180 0.000 2.698 99 R HA 0.498 4.895 4.340 0.096 0.000 0.275 99 R C -3.320 172.931 176.300 -0.081 0.000 1.001 99 R CA -2.087 54.017 56.100 0.007 0.000 0.896 99 R CB 2.359 32.623 30.300 -0.060 0.000 1.218 99 R HN 0.356 nan 8.270 nan 0.000 0.462 100 P HA 0.399 nan 4.420 nan 0.000 0.282 100 P C -1.313 175.611 177.300 -0.626 0.000 1.249 100 P CA -0.290 62.613 63.100 -0.329 0.000 0.806 100 P CB 0.781 32.126 31.700 -0.591 0.000 0.984 101 Y N -1.051 119.257 120.300 0.013 0.000 2.544 101 Y HA 0.374 4.982 4.550 0.098 0.000 0.342 101 Y C 0.137 176.052 175.900 0.024 0.000 1.062 101 Y CA -0.413 57.698 58.100 0.019 0.000 1.023 101 Y CB 2.156 40.647 38.460 0.051 0.000 1.308 101 Y HN 0.144 nan 8.280 nan 0.000 0.457 102 T N 4.620 119.273 114.554 0.166 0.000 2.815 102 T HA 0.420 4.828 4.350 0.096 0.000 0.289 102 T C -2.794 171.962 174.700 0.095 0.000 1.000 102 T CA -1.640 60.506 62.100 0.077 0.000 0.958 102 T CB 1.267 70.124 68.868 -0.017 0.000 0.944 102 T HN 0.145 nan 8.240 nan 0.000 0.442 103 P HA 0.101 nan 4.420 nan 0.000 0.269 103 P C 0.990 178.346 177.300 0.092 0.000 1.215 103 P CA -0.448 62.734 63.100 0.137 0.000 0.780 103 P CB 0.539 32.319 31.700 0.133 0.000 0.898 104 V N -1.387 118.602 119.914 0.125 0.000 3.660 104 V HA 0.076 4.253 4.120 0.096 0.000 0.276 104 V C 0.542 176.682 176.094 0.077 0.000 1.317 104 V CA 0.215 62.561 62.300 0.077 0.000 1.097 104 V CB -1.055 30.819 31.823 0.084 0.000 0.863 104 V HN 0.511 nan 8.190 nan 0.000 0.438 105 S N 2.343 118.112 115.700 0.114 0.000 2.562 105 S HA 0.426 4.954 4.470 0.096 0.000 0.281 105 S C 0.506 175.113 174.600 0.012 0.000 1.333 105 S CA 0.218 58.470 58.200 0.087 0.000 1.052 105 S CB 0.793 64.047 63.200 0.091 0.000 0.884 105 S HN 0.907 nan 8.310 nan 0.000 0.506 106 S N 1.291 116.985 115.700 -0.008 0.000 2.600 106 S HA 0.159 4.686 4.470 0.096 0.000 0.265 106 S C 0.372 174.940 174.600 -0.055 0.000 1.325 106 S CA -0.548 57.632 58.200 -0.034 0.000 1.002 106 S CB 0.222 63.406 63.200 -0.026 0.000 0.921 106 S HN 0.683 nan 8.310 nan 0.000 0.554 107 D N 1.222 121.587 120.400 -0.059 0.000 2.182 107 D HA -0.106 4.592 4.640 0.096 0.000 0.201 107 D C 1.223 177.487 176.300 -0.060 0.000 0.986 107 D CA 1.652 55.614 54.000 -0.064 0.000 0.847 107 D CB -0.379 40.384 40.800 -0.062 0.000 0.942 107 D HN 0.862 nan 8.370 nan 0.000 0.467 108 D N -0.186 120.184 120.400 -0.051 0.000 2.339 108 D HA -0.053 4.644 4.640 0.096 0.000 0.217 108 D C 0.262 176.530 176.300 -0.055 0.000 1.050 108 D CA -0.018 53.958 54.000 -0.040 0.000 0.856 108 D CB -0.269 40.519 40.800 -0.020 0.000 0.922 108 D HN -0.073 nan 8.370 nan 0.000 0.518 109 E N 1.207 121.344 120.200 -0.105 0.000 2.415 109 E HA 0.108 4.515 4.350 0.096 0.000 0.263 109 E C -0.028 176.448 176.600 -0.208 0.000 0.995 109 E CA 0.239 56.527 56.400 -0.187 0.000 0.915 109 E CB 0.967 30.430 29.700 -0.394 0.000 0.951 109 E HN 0.294 nan 8.360 nan 0.000 0.449 110 K N 0.325 120.665 120.400 -0.100 0.000 2.183 110 K HA 0.372 4.750 4.320 0.096 0.000 0.274 110 K C 0.806 177.444 176.600 0.064 0.000 1.009 110 K CA 0.132 56.419 56.287 -0.001 0.000 0.888 110 K CB 1.371 33.910 32.500 0.065 0.000 1.078 110 K HN 0.696 nan 8.250 nan 0.000 0.459 111 G N 2.110 110.978 108.800 0.114 0.000 2.179 111 G HA2 -0.294 3.723 3.960 0.096 0.000 0.260 111 G HA3 -0.294 3.723 3.960 0.096 0.000 0.260 111 G C -0.483 174.604 174.900 0.312 0.000 0.977 111 G CA 1.074 46.306 45.100 0.220 0.000 0.641 111 G HN 0.718 nan 8.290 nan 0.000 0.533 112 Y N -1.924 118.478 120.300 0.171 0.000 2.713 112 Y HA 0.737 5.345 4.550 0.096 0.000 0.335 112 Y C -0.752 175.293 175.900 0.242 0.000 1.222 112 Y CA -2.293 55.899 58.100 0.153 0.000 1.061 112 Y CB 0.553 39.047 38.460 0.058 0.000 1.314 112 Y HN 0.871 nan 8.280 nan 0.000 0.453 113 F N -0.560 119.547 119.950 0.262 0.000 2.613 113 F HA 0.805 5.390 4.527 0.097 0.000 0.310 113 F C -1.750 174.279 175.800 0.381 0.000 1.085 113 F CA -1.103 56.984 58.000 0.146 0.000 0.945 113 F CB 1.923 40.932 39.000 0.014 0.000 1.298 113 F HN 0.385 nan 8.300 nan 0.000 0.455 114 D N 2.648 123.327 120.400 0.465 0.000 2.375 114 D HA 0.558 5.256 4.640 0.096 0.000 0.247 114 D C -0.884 175.647 176.300 0.386 0.000 1.061 114 D CA -0.103 54.110 54.000 0.355 0.000 0.834 114 D CB 2.421 43.397 40.800 0.294 0.000 1.247 114 D HN 0.571 nan 8.370 nan 0.000 0.489 115 L N 2.548 124.013 121.223 0.404 0.000 2.322 115 L HA 0.538 4.936 4.340 0.096 0.000 0.281 115 L C 0.015 177.076 176.870 0.319 0.000 1.014 115 L CA -0.838 54.220 54.840 0.364 0.000 0.815 115 L CB 1.839 44.121 42.059 0.371 0.000 1.247 115 L HN 0.186 nan 8.230 nan 0.000 0.421 116 I N 4.441 125.157 120.570 0.244 0.000 2.321 116 I HA 0.404 4.632 4.170 0.096 0.000 0.291 116 I C -0.394 175.868 176.117 0.242 0.000 0.998 116 I CA -0.271 61.153 61.300 0.208 0.000 1.227 116 I CB 1.582 39.665 38.000 0.139 0.000 1.368 116 I HN 0.457 nan 8.210 nan 0.000 0.466 117 I N 6.544 127.287 120.570 0.289 0.000 2.466 117 I HA 0.264 4.492 4.170 0.096 0.000 0.289 117 I C -0.121 176.115 176.117 0.200 0.000 1.026 117 I CA -0.748 60.714 61.300 0.270 0.000 1.078 117 I CB 2.215 40.348 38.000 0.221 0.000 1.249 117 I HN 0.508 nan 8.210 nan 0.000 0.429 118 K N 5.955 126.440 120.400 0.141 0.000 2.276 118 K HA 0.492 4.870 4.320 0.096 0.000 0.283 118 K C -1.218 175.334 176.600 -0.079 0.000 1.044 118 K CA -0.386 55.878 56.287 -0.038 0.000 0.944 118 K CB 1.189 33.605 32.500 -0.140 0.000 1.012 118 K HN 0.378 nan 8.250 nan 0.000 0.472 119 V N 5.787 125.613 119.914 -0.147 0.000 2.370 119 V HA 0.236 4.414 4.120 0.096 0.000 0.279 119 V C -0.888 175.109 176.094 -0.161 0.000 1.029 119 V CA -0.680 61.596 62.300 -0.040 0.000 0.870 119 V CB 0.330 32.175 31.823 0.037 0.000 0.984 119 V HN 0.642 nan 8.190 nan 0.000 0.451 120 Y N 1.875 122.226 120.300 0.085 0.000 2.334 120 Y HA 0.238 4.846 4.550 0.097 0.000 0.328 120 Y C 1.464 177.409 175.900 0.075 0.000 1.130 120 Y CA -0.348 57.797 58.100 0.074 0.000 1.163 120 Y CB 1.273 39.776 38.460 0.072 0.000 1.207 120 Y HN 0.722 nan 8.280 nan 0.000 0.471 121 E N 1.867 122.192 120.200 0.208 0.000 2.070 121 E HA -0.211 4.197 4.350 0.096 0.000 0.197 121 E C 0.288 176.973 176.600 0.142 0.000 1.004 121 E CA 1.442 57.929 56.400 0.146 0.000 0.805 121 E CB 0.165 29.934 29.700 0.115 0.000 0.744 121 E HN 0.524 nan 8.360 nan 0.000 0.451 122 K N 0.154 120.644 120.400 0.150 0.000 2.861 122 K HA 0.234 4.611 4.320 0.096 0.000 0.210 122 K C -0.361 176.299 176.600 0.100 0.000 1.112 122 K CA 0.046 56.395 56.287 0.104 0.000 1.076 122 K CB 1.359 33.901 32.500 0.070 0.000 0.853 122 K HN 0.024 nan 8.250 nan 0.000 0.463 123 G N 0.911 109.807 108.800 0.159 0.000 2.377 123 G HA2 0.097 4.114 3.960 0.096 0.000 0.316 123 G HA3 0.097 4.114 3.960 0.096 0.000 0.316 123 G C 0.620 175.602 174.900 0.137 0.000 1.115 123 G CA -0.275 44.905 45.100 0.134 0.000 0.952 123 G HN 0.149 nan 8.290 nan 0.000 0.441 124 Q N 1.715 121.566 119.800 0.085 0.000 2.050 124 Q HA -0.176 4.221 4.340 0.096 0.000 0.202 124 Q C 2.283 178.357 176.000 0.122 0.000 0.980 124 Q CA 1.333 57.184 55.803 0.081 0.000 0.840 124 Q CB -0.031 28.724 28.738 0.029 0.000 0.898 124 Q HN 0.657 nan 8.270 nan 0.000 0.424 125 M N 0.432 120.106 119.600 0.124 0.000 2.236 125 M HA -0.095 4.442 4.480 0.096 0.000 0.266 125 M C 2.146 178.579 176.300 0.222 0.000 1.070 125 M CA 1.645 57.045 55.300 0.167 0.000 1.137 125 M CB -0.175 32.538 32.600 0.187 0.000 1.378 125 M HN 0.150 nan 8.290 nan 0.000 0.426 126 S N -0.665 115.179 115.700 0.240 0.000 2.382 126 S HA -0.162 4.365 4.470 0.096 0.000 0.228 126 S C 1.872 176.586 174.600 0.191 0.000 1.027 126 S CA 0.893 59.224 58.200 0.217 0.000 0.991 126 S CB -0.703 62.684 63.200 0.311 0.000 0.823 126 S HN 0.541 nan 8.310 nan 0.000 0.469 127 Q N 0.188 120.123 119.800 0.225 0.000 2.079 127 Q HA -0.062 4.336 4.340 0.096 0.000 0.200 127 Q C 1.890 178.074 176.000 0.307 0.000 0.974 127 Q CA 1.551 57.513 55.803 0.264 0.000 0.840 127 Q CB -0.648 28.219 28.738 0.216 0.000 0.898 127 Q HN 0.815 nan 8.270 nan 0.000 0.430 128 Y N 1.184 121.547 120.300 0.105 0.000 2.097 128 Y HA -0.227 4.381 4.550 0.096 0.000 0.282 128 Y C 2.134 178.073 175.900 0.065 0.000 1.152 128 Y CA 1.624 59.764 58.100 0.067 0.000 1.136 128 Y CB -0.338 38.136 38.460 0.022 0.000 0.975 128 Y HN -0.001 nan 8.280 nan 0.000 0.498 129 I N 0.032 120.654 120.570 0.086 0.000 2.286 129 I HA -0.268 3.960 4.170 0.096 0.000 0.248 129 I C 1.912 177.891 176.117 -0.231 0.000 1.115 129 I CA 1.871 63.063 61.300 -0.180 0.000 1.392 129 I CB -0.421 37.362 38.000 -0.360 0.000 1.065 129 I HN 0.239 nan 8.210 nan 0.000 0.418 130 D N -0.048 120.334 120.400 -0.030 0.000 2.312 130 D HA -0.162 4.536 4.640 0.096 0.000 0.211 130 D C 1.744 178.025 176.300 -0.031 0.000 0.964 130 D CA 1.179 55.252 54.000 0.121 0.000 0.877 130 D CB 0.011 40.880 40.800 0.115 0.000 0.924 130 D HN 0.393 nan 8.370 nan 0.000 0.515 131 H N -1.121 117.917 119.070 -0.054 0.000 2.539 131 H HA 0.310 4.923 4.556 0.096 0.000 0.269 131 H C 0.140 175.381 175.328 -0.144 0.000 0.980 131 H CA -0.134 55.859 56.048 -0.091 0.000 1.152 131 H CB 0.199 29.897 29.762 -0.107 0.000 1.407 131 H HN 0.099 nan 8.280 nan 0.000 0.564 132 L N 1.200 122.373 121.223 -0.083 0.000 2.417 132 L HA 0.123 4.520 4.340 0.096 0.000 0.268 132 L C 0.246 177.086 176.870 -0.050 0.000 1.158 132 L CA -0.212 54.567 54.840 -0.101 0.000 0.819 132 L CB 0.532 42.539 42.059 -0.087 0.000 1.112 132 L HN 0.312 nan 8.230 nan 0.000 0.458 133 N N 1.926 120.581 118.700 -0.074 0.000 2.384 133 N HA 0.407 5.204 4.740 0.096 0.000 0.301 133 N C -2.536 172.907 175.510 -0.112 0.000 1.133 133 N CA -1.672 51.330 53.050 -0.081 0.000 0.853 133 N CB 1.439 39.882 38.487 -0.072 0.000 1.241 133 N HN 0.218 nan 8.380 nan 0.000 0.502 134 P HA 0.023 nan 4.420 nan 0.000 0.261 134 P C 0.806 178.014 177.300 -0.154 0.000 1.173 134 P CA 1.069 64.082 63.100 -0.145 0.000 0.760 134 P CB 0.253 31.875 31.700 -0.129 0.000 0.783 135 G N 2.190 110.870 108.800 -0.199 0.000 2.279 135 G HA2 -0.176 3.841 3.960 0.096 0.000 0.223 135 G HA3 -0.176 3.841 3.960 0.096 0.000 0.223 135 G C 0.085 174.696 174.900 -0.481 0.000 1.015 135 G CA -0.325 44.615 45.100 -0.266 0.000 0.621 135 G HN 0.491 nan 8.290 nan 0.000 0.506 136 D N 0.509 120.691 120.400 -0.365 0.000 2.360 136 D HA 0.587 5.285 4.640 0.096 0.000 0.242 136 D C 0.262 176.275 176.300 -0.477 0.000 1.184 136 D CA 0.288 54.052 54.000 -0.394 0.000 0.930 136 D CB 0.430 41.141 40.800 -0.149 0.000 1.161 136 D HN 0.130 nan 8.370 nan 0.000 0.447 137 F N 0.065 120.118 119.950 0.172 0.000 2.507 137 F HA 0.451 5.036 4.527 0.096 0.000 0.327 137 F C 0.051 176.024 175.800 0.288 0.000 1.068 137 F CA -1.105 57.041 58.000 0.244 0.000 0.965 137 F CB 0.902 40.007 39.000 0.175 0.000 1.192 137 F HN -0.005 nan 8.300 nan 0.000 0.476 138 L N 1.724 123.267 121.223 0.533 0.000 2.346 138 L HA 0.471 4.869 4.340 0.096 0.000 0.276 138 L C -0.836 176.245 176.870 0.352 0.000 1.006 138 L CA -0.558 54.492 54.840 0.350 0.000 0.817 138 L CB 1.840 43.944 42.059 0.076 0.000 1.272 138 L HN 0.590 nan 8.230 nan 0.000 0.421 139 Q N 3.136 123.093 119.800 0.263 0.000 2.274 139 Q HA 0.661 5.058 4.340 0.096 0.000 0.256 139 Q C -1.288 174.959 176.000 0.412 0.000 0.927 139 Q CA -0.437 55.543 55.803 0.295 0.000 0.939 139 Q CB 2.031 30.838 28.738 0.114 0.000 1.201 139 Q HN 0.465 nan 8.270 nan 0.000 0.426 140 V N 3.108 123.350 119.914 0.546 0.000 2.686 140 V HA 0.586 4.763 4.120 0.096 0.000 0.306 140 V C -0.475 175.762 176.094 0.239 0.000 1.065 140 V CA -0.918 61.623 62.300 0.400 0.000 0.894 140 V CB 1.850 33.770 31.823 0.161 0.000 1.004 140 V HN 0.822 nan 8.190 nan 0.000 0.424 141 R N 2.578 123.045 120.500 -0.055 0.000 2.912 141 R HA 1.002 5.400 4.340 0.096 0.000 0.262 141 R C -0.105 176.093 176.300 -0.169 0.000 1.057 141 R CA -0.245 55.709 56.100 -0.244 0.000 0.981 141 R CB 2.515 32.413 30.300 -0.672 0.000 1.201 141 R HN 1.166 nan 8.270 nan 0.000 0.484 142 G N 0.164 108.866 108.800 -0.162 0.000 2.345 142 G HA2 0.220 4.238 3.960 0.096 0.000 0.285 142 G HA3 0.220 4.238 3.960 0.096 0.000 0.285 142 G C -3.151 171.671 174.900 -0.130 0.000 1.297 142 G CA -1.006 44.004 45.100 -0.151 0.000 0.875 142 G HN 0.506 nan 8.290 nan 0.000 0.506 143 P HA 0.379 nan 4.420 nan 0.000 0.275 143 P C -1.001 176.189 177.300 -0.183 0.000 1.228 143 P CA 0.094 63.102 63.100 -0.153 0.000 0.786 143 P CB 1.263 32.892 31.700 -0.119 0.000 0.927 144 K N 0.700 120.916 120.400 -0.306 0.000 2.395 144 K HA 0.774 5.152 4.320 0.096 0.000 0.247 144 K C 0.032 176.309 176.600 -0.537 0.000 0.973 144 K CA -0.471 55.597 56.287 -0.365 0.000 0.828 144 K CB 2.278 34.577 32.500 -0.334 0.000 1.272 144 K HN 0.903 nan 8.250 nan 0.000 0.439 145 G N 0.807 109.483 108.800 -0.207 0.000 2.528 145 G HA2 -0.104 3.913 3.960 0.096 0.000 0.681 145 G HA3 -0.104 3.913 3.960 0.096 0.000 0.681 145 G C -0.219 174.750 174.900 0.115 0.000 1.340 145 G CA -0.714 44.408 45.100 0.038 0.000 0.855 145 G HN 0.456 nan 8.290 nan 0.000 0.649 146 Q N -0.026 119.912 119.800 0.230 0.000 2.360 146 Q HA 0.166 4.564 4.340 0.096 0.000 0.202 146 Q C 0.816 176.853 176.000 0.061 0.000 0.915 146 Q CA -0.141 55.754 55.803 0.154 0.000 0.943 146 Q CB 0.649 29.506 28.738 0.197 0.000 1.064 146 Q HN 0.493 nan 8.270 nan 0.000 0.511 147 F N 2.297 122.154 119.950 -0.155 0.000 2.572 147 F HA -0.035 4.548 4.527 0.092 0.000 0.370 147 F C 0.277 175.948 175.800 -0.215 0.000 1.103 147 F CA 0.438 58.153 58.000 -0.475 0.000 1.286 147 F CB 0.623 39.292 39.000 -0.552 0.000 1.105 147 F HN -0.152 nan 8.300 nan 0.000 0.583 148 D N 5.847 125.824 120.400 -0.704 0.000 2.404 148 D HA 0.042 4.740 4.640 0.096 0.000 0.267 148 D C -1.454 174.598 176.300 -0.414 0.000 1.194 148 D CA -0.275 53.495 54.000 -0.384 0.000 0.910 148 D CB 0.195 40.800 40.800 -0.326 0.000 1.090 148 D HN 0.477 nan 8.370 nan 0.000 0.511 149 Y N 2.414 122.554 120.300 -0.268 0.000 2.335 149 Y HA 0.313 4.919 4.550 0.094 0.000 0.331 149 Y C -0.481 175.358 175.900 -0.101 0.000 1.094 149 Y CA 0.068 58.082 58.100 -0.143 0.000 1.253 149 Y CB 0.638 39.190 38.460 0.153 0.000 1.203 149 Y HN -0.047 nan 8.280 nan 0.000 0.508 150 K N 7.894 127.869 120.400 -0.709 0.000 2.316 150 K HA 0.392 4.770 4.320 0.096 0.000 0.251 150 K C -2.773 173.238 176.600 -0.982 0.000 0.934 150 K CA -2.113 53.738 56.287 -0.727 0.000 0.802 150 K CB 1.911 34.191 32.500 -0.366 0.000 1.171 150 K HN 0.460 nan 8.250 nan 0.000 0.426 151 P HA -0.060 nan 4.420 nan 0.000 0.265 151 P C -0.609 176.555 177.300 -0.227 0.000 1.187 151 P CA 0.310 63.158 63.100 -0.420 0.000 0.766 151 P CB 0.282 31.878 31.700 -0.172 0.000 0.820 152 N N 0.922 119.566 118.700 -0.093 0.000 2.708 152 N HA -0.212 4.586 4.740 0.096 0.000 0.249 152 N C 0.948 176.416 175.510 -0.070 0.000 1.097 152 N CA 1.117 54.141 53.050 -0.043 0.000 0.710 152 N CB -1.121 37.347 38.487 -0.032 0.000 1.032 152 N HN 0.596 nan 8.380 nan 0.000 0.551 153 M N -2.191 117.346 119.600 -0.106 0.000 2.279 153 M HA -0.063 4.474 4.480 0.096 0.000 0.264 153 M C 0.919 177.189 176.300 -0.050 0.000 1.062 153 M CA 1.277 56.512 55.300 -0.107 0.000 1.099 153 M CB -0.007 32.497 32.600 -0.161 0.000 1.394 153 M HN 0.000 nan 8.290 nan 0.000 0.426 154 V N -2.895 117.015 119.914 -0.007 0.000 3.114 154 V HA 0.412 4.590 4.120 0.096 0.000 0.308 154 V C 0.390 176.500 176.094 0.026 0.000 1.168 154 V CA -1.184 61.123 62.300 0.012 0.000 1.015 154 V CB 2.001 33.842 31.823 0.030 0.000 1.050 154 V HN 0.180 nan 8.190 nan 0.000 0.433 155 K N 0.422 120.838 120.400 0.026 0.000 2.217 155 K HA 0.120 4.498 4.320 0.096 0.000 0.202 155 K C 0.481 177.103 176.600 0.037 0.000 1.051 155 K CA 1.489 57.795 56.287 0.031 0.000 0.952 155 K CB 0.316 32.833 32.500 0.028 0.000 0.736 155 K HN 0.842 nan 8.250 nan 0.000 0.453 156 E N 0.469 120.689 120.200 0.033 0.000 2.304 156 E HA 0.272 4.680 4.350 0.096 0.000 0.277 156 E C -1.450 175.143 176.600 -0.011 0.000 0.898 156 E CA -0.321 56.088 56.400 0.016 0.000 0.764 156 E CB 1.376 31.086 29.700 0.016 0.000 1.216 156 E HN -0.060 nan 8.360 nan 0.000 0.419 157 M N 2.735 122.312 119.600 -0.037 0.000 2.227 157 M HA 0.434 4.971 4.480 0.096 0.000 0.335 157 M C 0.031 176.164 176.300 -0.278 0.000 1.053 157 M CA -0.700 54.550 55.300 -0.083 0.000 0.973 157 M CB 1.961 34.568 32.600 0.012 0.000 1.623 157 M HN 0.608 nan 8.290 nan 0.000 0.434 158 G N 4.628 113.107 108.800 -0.535 0.000 2.319 158 G HA2 0.681 4.699 3.960 0.096 0.000 0.308 158 G HA3 0.681 4.699 3.960 0.096 0.000 0.308 158 G C -0.665 173.893 174.900 -0.570 0.000 1.117 158 G CA -0.609 43.674 45.100 -1.361 0.000 0.903 158 G HN 0.654 nan 8.290 nan 0.000 0.436 159 M N 2.642 122.130 119.600 -0.187 0.000 2.227 159 M HA 0.459 4.997 4.480 0.096 0.000 0.335 159 M C -0.638 175.837 176.300 0.291 0.000 1.053 159 M CA -0.335 55.027 55.300 0.103 0.000 0.973 159 M CB 2.337 34.988 32.600 0.086 0.000 1.623 159 M HN 0.238 nan 8.290 nan 0.000 0.434 160 I N 2.594 123.324 120.570 0.266 0.000 2.418 160 I HA 0.698 4.926 4.170 0.096 0.000 0.287 160 I C -0.422 175.808 176.117 0.188 0.000 1.008 160 I CA -0.632 60.819 61.300 0.252 0.000 1.104 160 I CB 1.766 39.904 38.000 0.230 0.000 1.264 160 I HN 0.753 nan 8.210 nan 0.000 0.438 161 A N 4.448 127.392 122.820 0.207 0.000 2.371 161 A HA 0.894 5.271 4.320 0.096 0.000 0.311 161 A C -0.277 177.522 177.584 0.358 0.000 1.068 161 A CA -0.607 51.557 52.037 0.211 0.000 0.744 161 A CB 1.620 20.657 19.000 0.060 0.000 1.239 161 A HN 0.799 nan 8.150 nan 0.000 0.435 162 G N 0.506 109.474 108.800 0.279 0.000 2.544 162 G HA2 0.649 4.667 3.960 0.096 0.000 0.313 162 G HA3 0.649 4.667 3.960 0.096 0.000 0.313 162 G C 0.560 175.637 174.900 0.295 0.000 1.316 162 G CA 0.370 45.634 45.100 0.273 0.000 0.944 162 G HN 2.169 nan 8.290 nan 0.000 0.489 163 G N 1.945 110.942 108.800 0.327 0.000 2.583 163 G HA2 -0.248 3.769 3.960 0.096 0.000 0.292 163 G HA3 -0.248 3.769 3.960 0.096 0.000 0.292 163 G C 1.651 176.746 174.900 0.326 0.000 1.203 163 G CA 1.454 46.721 45.100 0.280 0.000 0.987 163 G HN 1.937 nan 8.290 nan 0.000 0.554 164 T N -0.538 114.146 114.554 0.216 0.000 3.113 164 T HA 0.282 4.689 4.350 0.096 0.000 0.263 164 T C 2.383 177.141 174.700 0.096 0.000 1.143 164 T CA 1.417 63.617 62.100 0.165 0.000 1.090 164 T CB -0.389 68.585 68.868 0.175 0.000 0.922 164 T HN 1.817 nan 8.240 nan 0.000 0.521 165 G N 1.471 110.334 108.800 0.104 0.000 2.501 165 G HA2 -0.142 3.875 3.960 0.096 0.000 0.220 165 G HA3 -0.142 3.875 3.960 0.096 0.000 0.220 165 G C 1.253 176.112 174.900 -0.069 0.000 1.114 165 G CA 0.621 45.732 45.100 0.017 0.000 0.757 165 G HN 0.541 nan 8.290 nan 0.000 0.559 166 I N 2.070 122.594 120.570 -0.077 0.000 2.454 166 I HA -0.135 4.093 4.170 0.096 0.000 0.254 166 I C 3.020 179.009 176.117 -0.213 0.000 1.156 166 I CA 1.961 63.089 61.300 -0.287 0.000 1.433 166 I CB -0.507 37.175 38.000 -0.529 0.000 1.082 166 I HN 0.286 nan 8.210 nan 0.000 0.432 167 T N -1.373 113.102 114.554 -0.132 0.000 2.746 167 T HA -0.003 4.405 4.350 0.096 0.000 0.267 167 T C -0.186 174.389 174.700 -0.209 0.000 1.039 167 T CA 1.143 63.173 62.100 -0.117 0.000 1.142 167 T CB -1.942 66.915 68.868 -0.018 0.000 0.866 167 T HN 0.204 nan 8.240 nan 0.000 0.444 168 P HA 0.037 nan 4.420 nan 0.000 0.217 168 P C 1.748 178.731 177.300 -0.527 0.000 1.150 168 P CA 0.920 63.671 63.100 -0.581 0.000 0.832 168 P CB -0.184 30.800 31.700 -1.194 0.000 0.787 169 M N -1.404 117.950 119.600 -0.410 0.000 2.099 169 M HA -0.065 4.472 4.480 0.096 0.000 0.262 169 M C 2.065 178.252 176.300 -0.188 0.000 1.067 169 M CA 1.299 56.458 55.300 -0.235 0.000 1.124 169 M CB -1.971 30.534 32.600 -0.158 0.000 1.353 169 M HN -0.033 nan 8.290 nan 0.000 0.410 170 L N 0.777 121.881 121.223 -0.199 0.000 2.042 170 L HA -0.196 4.202 4.340 0.096 0.000 0.210 170 L C 2.541 179.298 176.870 -0.188 0.000 1.076 170 L CA 1.942 56.671 54.840 -0.185 0.000 0.749 170 L CB -0.936 41.031 42.059 -0.154 0.000 0.893 170 L HN 0.400 nan 8.230 nan 0.000 0.432 171 Q N -0.845 118.844 119.800 -0.184 0.000 2.050 171 Q HA -0.169 4.229 4.340 0.096 0.000 0.202 171 Q C 2.135 178.013 176.000 -0.203 0.000 0.980 171 Q CA 2.399 58.098 55.803 -0.172 0.000 0.840 171 Q CB -0.080 28.564 28.738 -0.157 0.000 0.898 171 Q HN 0.488 nan 8.270 nan 0.000 0.424 172 V N 0.999 120.779 119.914 -0.223 0.000 2.307 172 V HA -0.247 3.930 4.120 0.096 0.000 0.245 172 V C 2.462 178.424 176.094 -0.221 0.000 1.045 172 V CA 1.763 63.915 62.300 -0.247 0.000 1.024 172 V CB -1.097 30.590 31.823 -0.226 0.000 0.651 172 V HN 0.447 nan 8.190 nan 0.000 0.449 173 A N -0.184 122.527 122.820 -0.182 0.000 1.902 173 A HA -0.237 4.141 4.320 0.096 0.000 0.217 173 A C 2.372 179.786 177.584 -0.282 0.000 1.181 173 A CA 1.888 53.810 52.037 -0.192 0.000 0.623 173 A CB -0.519 18.349 19.000 -0.220 0.000 0.818 173 A HN 0.484 nan 8.150 nan 0.000 0.443 174 R N -0.657 119.675 120.500 -0.280 0.000 2.091 174 R HA -0.116 4.282 4.340 0.096 0.000 0.238 174 R C 2.445 178.604 176.300 -0.234 0.000 1.136 174 R CA 1.310 57.249 56.100 -0.267 0.000 0.959 174 R CB -0.418 29.763 30.300 -0.198 0.000 0.856 174 R HN 0.526 nan 8.270 nan 0.000 0.437 175 A N 0.665 123.353 122.820 -0.221 0.000 1.930 175 A HA -0.113 4.264 4.320 0.096 0.000 0.217 175 A C 2.081 179.565 177.584 -0.166 0.000 1.175 175 A CA 1.113 53.028 52.037 -0.202 0.000 0.627 175 A CB -0.344 18.484 19.000 -0.286 0.000 0.815 175 A HN 0.194 nan 8.150 nan 0.000 0.443 176 I N 0.383 120.845 120.570 -0.180 0.000 2.233 176 I HA -0.196 4.032 4.170 0.096 0.000 0.243 176 I C 2.463 178.509 176.117 -0.117 0.000 1.093 176 I CA 1.560 62.814 61.300 -0.077 0.000 1.380 176 I CB -0.253 37.731 38.000 -0.025 0.000 1.067 176 I HN 0.541 nan 8.210 nan 0.000 0.413 177 I N -1.202 119.211 120.570 -0.261 0.000 2.617 177 I HA -0.139 4.089 4.170 0.096 0.000 0.256 177 I C 1.957 177.786 176.117 -0.479 0.000 1.167 177 I CA 1.387 62.404 61.300 -0.472 0.000 1.469 177 I CB -0.381 37.090 38.000 -0.883 0.000 1.098 177 I HN 0.018 nan 8.210 nan 0.000 0.436 178 K N 1.458 121.670 120.400 -0.314 0.000 2.418 178 K HA 0.040 4.418 4.320 0.096 0.000 0.195 178 K C 0.610 177.184 176.600 -0.043 0.000 1.035 178 K CA 0.108 56.310 56.287 -0.142 0.000 1.003 178 K CB -0.341 32.098 32.500 -0.102 0.000 0.793 178 K HN 0.287 nan 8.250 nan 0.000 0.494 179 N N 1.284 119.962 118.700 -0.038 0.000 2.406 179 N HA 0.051 4.849 4.740 0.096 0.000 0.251 179 N C -2.091 173.436 175.510 0.029 0.000 1.069 179 N CA -2.068 50.990 53.050 0.013 0.000 0.947 179 N CB 1.084 39.596 38.487 0.043 0.000 1.111 179 N HN -0.093 nan 8.380 nan 0.000 0.497 180 P HA 0.022 nan 4.420 nan 0.000 0.245 180 P C 0.372 177.699 177.300 0.045 0.000 1.212 180 P CA 0.692 63.824 63.100 0.054 0.000 0.774 180 P CB 0.452 32.186 31.700 0.058 0.000 0.999 181 K N -0.364 120.059 120.400 0.038 0.000 2.400 181 K HA 0.068 4.445 4.320 0.096 0.000 0.194 181 K C 0.673 177.293 176.600 0.034 0.000 1.033 181 K CA 0.188 56.494 56.287 0.031 0.000 1.021 181 K CB 0.276 32.789 32.500 0.021 0.000 0.808 181 K HN 0.173 nan 8.250 nan 0.000 0.505 182 E N 1.483 121.711 120.200 0.046 0.000 2.290 182 E HA 0.016 4.423 4.350 0.096 0.000 0.277 182 E C 0.444 177.076 176.600 0.052 0.000 1.035 182 E CA 0.224 56.657 56.400 0.056 0.000 0.873 182 E CB 1.131 30.877 29.700 0.077 0.000 1.029 182 E HN -0.049 nan 8.360 nan 0.000 0.419 183 K N 1.260 121.689 120.400 0.048 0.000 2.358 183 K HA 0.108 4.486 4.320 0.096 0.000 0.200 183 K C 0.170 176.803 176.600 0.055 0.000 1.030 183 K CA 0.025 56.342 56.287 0.049 0.000 1.097 183 K CB 0.274 32.796 32.500 0.037 0.000 0.862 183 K HN 0.293 nan 8.250 nan 0.000 0.534 184 T N 3.329 117.921 114.554 0.063 0.000 2.871 184 T HA 0.061 4.468 4.350 0.096 0.000 0.296 184 T C 0.553 175.296 174.700 0.072 0.000 0.998 184 T CA 0.104 62.245 62.100 0.069 0.000 1.162 184 T CB 0.570 69.494 68.868 0.094 0.000 0.947 184 T HN -0.086 nan 8.240 nan 0.000 0.536 185 I N 4.341 124.948 120.570 0.061 0.000 2.371 185 I HA 0.308 4.536 4.170 0.096 0.000 0.290 185 I C 0.465 176.612 176.117 0.050 0.000 1.028 185 I CA -0.561 60.776 61.300 0.061 0.000 1.345 185 I CB 0.519 38.548 38.000 0.048 0.000 1.407 185 I HN 0.578 nan 8.210 nan 0.000 0.501 186 I N 6.837 127.448 120.570 0.070 0.000 2.382 186 I HA 0.294 4.521 4.170 0.096 0.000 0.286 186 I C -0.142 175.946 176.117 -0.049 0.000 1.002 186 I CA -0.510 60.822 61.300 0.052 0.000 1.135 186 I CB 1.185 39.308 38.000 0.204 0.000 1.288 186 I HN 0.438 nan 8.210 nan 0.000 0.448 187 N N 6.655 125.312 118.700 -0.071 0.000 2.417 187 N HA 0.421 5.219 4.740 0.096 0.000 0.274 187 N C -1.191 174.351 175.510 0.054 0.000 0.987 187 N CA -0.537 52.503 53.050 -0.017 0.000 0.912 187 N CB 2.771 41.372 38.487 0.191 0.000 1.177 187 N HN 0.357 nan 8.380 nan 0.000 0.490 188 L N 3.588 124.772 121.223 -0.065 0.000 2.307 188 L HA 0.606 5.004 4.340 0.096 0.000 0.284 188 L C -0.832 176.090 176.870 0.086 0.000 1.023 188 L CA -0.381 54.478 54.840 0.032 0.000 0.810 188 L CB 0.837 42.855 42.059 -0.068 0.000 1.231 188 L HN 0.416 nan 8.230 nan 0.000 0.423 189 I N 5.854 126.544 120.570 0.200 0.000 2.330 189 I HA 0.287 4.515 4.170 0.096 0.000 0.289 189 I C -1.180 175.074 176.117 0.229 0.000 1.001 189 I CA -0.378 61.013 61.300 0.151 0.000 1.193 189 I CB 1.168 39.227 38.000 0.099 0.000 1.345 189 I HN 0.510 nan 8.210 nan 0.000 0.461 190 F N 7.475 127.416 119.950 -0.016 0.000 2.445 190 F HA 0.747 5.331 4.527 0.095 0.000 0.348 190 F C -0.463 175.403 175.800 0.109 0.000 1.125 190 F CA -1.398 56.633 58.000 0.051 0.000 0.983 190 F CB 1.137 40.155 39.000 0.030 0.000 1.198 190 F HN 0.415 nan 8.300 nan 0.000 0.436 191 A N 5.551 128.476 122.820 0.174 0.000 2.318 191 A HA 0.801 5.179 4.320 0.096 0.000 0.324 191 A C -1.151 176.382 177.584 -0.086 0.000 1.170 191 A CA -0.538 51.513 52.037 0.023 0.000 0.810 191 A CB 0.825 19.899 19.000 0.123 0.000 1.198 191 A HN 0.873 nan 8.150 nan 0.000 0.484 192 N N 0.203 118.813 118.700 -0.151 0.000 2.774 192 N HA 0.498 5.295 4.740 0.096 0.000 0.264 192 N C 0.636 176.068 175.510 -0.130 0.000 1.415 192 N CA -0.844 52.117 53.050 -0.147 0.000 0.815 192 N CB 1.678 40.008 38.487 -0.260 0.000 1.514 192 N HN 0.171 nan 8.380 nan 0.000 0.523 193 V N -0.002 119.851 119.914 -0.100 0.000 2.256 193 V HA 0.054 4.231 4.120 0.096 0.000 0.240 193 V C 0.294 176.275 176.094 -0.188 0.000 1.036 193 V CA 1.216 63.445 62.300 -0.119 0.000 1.008 193 V CB -0.392 31.396 31.823 -0.058 0.000 0.648 193 V HN 0.598 nan 8.190 nan 0.000 0.453 194 N N -0.570 118.028 118.700 -0.169 0.000 2.432 194 N HA 0.229 5.026 4.740 0.096 0.000 0.292 194 N C 0.798 176.168 175.510 -0.234 0.000 1.193 194 N CA -0.398 52.530 53.050 -0.204 0.000 0.878 194 N CB 1.932 40.335 38.487 -0.139 0.000 1.252 194 N HN 0.256 nan 8.380 nan 0.000 0.520 195 E N 0.369 120.404 120.200 -0.274 0.000 2.153 195 E HA -0.210 4.198 4.350 0.096 0.000 0.194 195 E C 0.552 177.061 176.600 -0.152 0.000 0.988 195 E CA 1.261 57.499 56.400 -0.269 0.000 0.811 195 E CB 0.153 29.700 29.700 -0.256 0.000 0.746 195 E HN 0.570 nan 8.360 nan 0.000 0.466 196 D N 0.124 120.464 120.400 -0.101 0.000 2.348 196 D HA -0.159 4.539 4.640 0.096 0.000 0.216 196 D C 0.809 177.108 176.300 -0.003 0.000 0.970 196 D CA 0.555 54.535 54.000 -0.034 0.000 0.889 196 D CB -0.201 40.596 40.800 -0.005 0.000 0.912 196 D HN 0.146 nan 8.370 nan 0.000 0.524 197 D N 0.465 120.845 120.400 -0.034 0.000 2.355 197 D HA 0.059 4.756 4.640 0.096 0.000 0.218 197 D C 0.727 176.990 176.300 -0.062 0.000 1.004 197 D CA 0.029 54.009 54.000 -0.033 0.000 0.880 197 D CB 0.437 41.210 40.800 -0.046 0.000 0.911 197 D HN 0.395 nan 8.370 nan 0.000 0.528 198 I N 2.454 122.965 120.570 -0.099 0.000 2.357 198 I HA 0.001 4.229 4.170 0.096 0.000 0.300 198 I C 0.441 176.628 176.117 0.118 0.000 1.159 198 I CA -0.151 61.086 61.300 -0.106 0.000 1.339 198 I CB -0.022 37.885 38.000 -0.155 0.000 1.458 198 I HN -0.282 nan 8.210 nan 0.000 0.577 199 L N 7.018 128.408 121.223 0.279 0.000 2.426 199 L HA 0.151 4.549 4.340 0.096 0.000 0.271 199 L C 0.979 178.057 176.870 0.347 0.000 1.169 199 L CA -0.401 54.609 54.840 0.283 0.000 0.836 199 L CB 0.506 42.726 42.059 0.269 0.000 1.112 199 L HN 0.601 nan 8.230 nan 0.000 0.465 200 L N 1.532 122.879 121.223 0.207 0.000 4.040 200 L HA -0.287 4.110 4.340 0.096 0.000 0.410 200 L C 1.865 178.875 176.870 0.234 0.000 1.187 200 L CA 0.293 55.239 54.840 0.175 0.000 0.956 200 L CB -1.251 40.880 42.059 0.121 0.000 2.022 200 L HN 0.741 nan 8.230 nan 0.000 0.897 201 R N 0.296 120.943 120.500 0.245 0.000 2.083 201 R HA -0.164 4.233 4.340 0.096 0.000 0.237 201 R C 1.923 178.350 176.300 0.211 0.000 1.137 201 R CA 2.281 58.534 56.100 0.256 0.000 0.951 201 R CB -0.125 30.220 30.300 0.074 0.000 0.851 201 R HN 0.477 nan 8.270 nan 0.000 0.434 202 T N 0.716 115.351 114.554 0.135 0.000 2.684 202 T HA -0.142 4.266 4.350 0.096 0.000 0.267 202 T C 1.478 176.253 174.700 0.125 0.000 1.036 202 T CA 1.796 63.963 62.100 0.112 0.000 1.148 202 T CB -0.225 68.688 68.868 0.074 0.000 0.863 202 T HN 0.355 nan 8.240 nan 0.000 0.436 203 E N 0.981 121.250 120.200 0.115 0.000 2.070 203 E HA -0.080 4.327 4.350 0.096 0.000 0.197 203 E C 2.155 178.826 176.600 0.119 0.000 1.004 203 E CA 0.970 57.427 56.400 0.094 0.000 0.805 203 E CB -0.491 29.247 29.700 0.063 0.000 0.744 203 E HN 0.420 nan 8.360 nan 0.000 0.451 204 L N 0.659 121.996 121.223 0.190 0.000 2.056 204 L HA -0.178 4.219 4.340 0.096 0.000 0.207 204 L C 1.849 178.927 176.870 0.347 0.000 1.078 204 L CA 1.037 56.045 54.840 0.281 0.000 0.749 204 L CB -0.357 41.933 42.059 0.385 0.000 0.901 204 L HN 0.091 nan 8.230 nan 0.000 0.433 205 D N 0.103 120.692 120.400 0.314 0.000 2.117 205 D HA -0.176 4.521 4.640 0.096 0.000 0.197 205 D C 1.785 178.206 176.300 0.202 0.000 0.987 205 D CA 1.234 55.395 54.000 0.268 0.000 0.829 205 D CB -0.210 40.720 40.800 0.215 0.000 0.961 205 D HN 0.275 nan 8.370 nan 0.000 0.460 206 D N -0.140 120.357 120.400 0.161 0.000 2.117 206 D HA -0.087 4.611 4.640 0.096 0.000 0.198 206 D C 2.193 178.579 176.300 0.144 0.000 0.982 206 D CA 0.656 54.729 54.000 0.121 0.000 0.828 206 D CB -0.255 40.598 40.800 0.088 0.000 0.967 206 D HN 0.238 nan 8.370 nan 0.000 0.464 207 M N 0.436 120.137 119.600 0.167 0.000 2.108 207 M HA -0.144 4.394 4.480 0.096 0.000 0.261 207 M C 2.244 178.779 176.300 0.391 0.000 1.066 207 M CA 1.633 57.063 55.300 0.217 0.000 1.107 207 M CB -0.208 32.320 32.600 -0.121 0.000 1.356 207 M HN -0.002 nan 8.290 nan 0.000 0.406 208 A N 0.204 123.300 122.820 0.459 0.000 1.929 208 A HA -0.108 4.270 4.320 0.096 0.000 0.216 208 A C 2.169 179.897 177.584 0.240 0.000 1.176 208 A CA 1.229 53.535 52.037 0.447 0.000 0.628 208 A CB -0.348 18.850 19.000 0.331 0.000 0.816 208 A HN 0.308 nan 8.150 nan 0.000 0.444 209 K N 0.035 120.535 120.400 0.168 0.000 2.057 209 K HA -0.151 4.227 4.320 0.096 0.000 0.207 209 K C 2.006 178.620 176.600 0.023 0.000 1.049 209 K CA 1.717 58.054 56.287 0.083 0.000 0.931 209 K CB -0.253 32.282 32.500 0.058 0.000 0.714 209 K HN 0.592 nan 8.250 nan 0.000 0.440 210 K N -0.199 120.184 120.400 -0.028 0.000 2.167 210 K HA -0.050 4.328 4.320 0.096 0.000 0.203 210 K C -0.179 176.158 176.600 -0.438 0.000 1.052 210 K CA 0.653 56.772 56.287 -0.281 0.000 0.956 210 K CB 0.266 32.493 32.500 -0.455 0.000 0.735 210 K HN -0.037 nan 8.250 nan 0.000 0.451 211 Y N 0.292 120.650 120.300 0.097 0.000 2.328 211 Y HA 0.245 4.853 4.550 0.097 0.000 0.336 211 Y C 1.018 176.992 175.900 0.123 0.000 0.960 211 Y CA -0.790 57.371 58.100 0.102 0.000 1.134 211 Y CB 2.202 40.723 38.460 0.102 0.000 1.166 211 Y HN -0.092 nan 8.280 nan 0.000 0.464 212 S N 1.621 117.448 115.700 0.212 0.000 2.387 212 S HA -0.222 4.306 4.470 0.096 0.000 0.230 212 S C 1.671 176.369 174.600 0.164 0.000 1.035 212 S CA 1.860 60.152 58.200 0.152 0.000 1.014 212 S CB -0.221 63.045 63.200 0.110 0.000 0.836 212 S HN 0.861 nan 8.310 nan 0.000 0.466 213 N N 0.321 119.142 118.700 0.201 0.000 2.449 213 N HA 0.017 4.815 4.740 0.096 0.000 0.191 213 N C -0.262 175.378 175.510 0.217 0.000 1.161 213 N CA 0.071 53.222 53.050 0.169 0.000 0.863 213 N CB -0.322 38.248 38.487 0.137 0.000 0.980 213 N HN 0.395 nan 8.380 nan 0.000 0.458 214 F N 1.090 121.102 119.950 0.104 0.000 2.493 214 F HA 0.525 5.109 4.527 0.096 0.000 0.329 214 F C -0.741 175.112 175.800 0.089 0.000 1.126 214 F CA -0.946 57.101 58.000 0.079 0.000 0.937 214 F CB 1.441 40.487 39.000 0.075 0.000 1.146 214 F HN -0.253 nan 8.300 nan 0.000 0.442 215 K N 5.091 125.117 120.400 -0.624 0.000 2.422 215 K HA 0.666 5.044 4.320 0.096 0.000 0.251 215 K C -1.823 174.382 176.600 -0.659 0.000 0.933 215 K CA -1.170 54.849 56.287 -0.445 0.000 0.798 215 K CB 2.994 35.405 32.500 -0.148 0.000 1.238 215 K HN 0.449 nan 8.250 nan 0.000 0.428 216 V N 3.462 123.129 119.914 -0.411 0.000 2.604 216 V HA 0.454 4.632 4.120 0.096 0.000 0.305 216 V C -1.902 174.051 176.094 -0.234 0.000 1.043 216 V CA -0.553 61.525 62.300 -0.370 0.000 0.888 216 V CB 1.301 32.893 31.823 -0.384 0.000 0.995 216 V HN 0.737 nan 8.190 nan 0.000 0.429 217 Y N 7.040 127.113 120.300 -0.379 0.000 2.328 217 Y HA 0.651 5.258 4.550 0.095 0.000 0.333 217 Y C -1.138 174.602 175.900 -0.267 0.000 0.958 217 Y CA -1.165 56.741 58.100 -0.323 0.000 1.167 217 Y CB 1.160 39.326 38.460 -0.490 0.000 1.151 217 Y HN 0.669 nan 8.280 nan 0.000 0.470 218 Y N 4.517 124.630 120.300 -0.311 0.000 2.308 218 Y HA 0.589 5.197 4.550 0.097 0.000 0.329 218 Y C -0.351 175.437 175.900 -0.188 0.000 1.111 218 Y CA -0.739 57.284 58.100 -0.128 0.000 1.179 218 Y CB 1.251 39.785 38.460 0.124 0.000 1.201 218 Y HN 0.314 nan 8.280 nan 0.000 0.483 219 V N 4.998 124.980 119.914 0.113 0.000 2.656 219 V HA 0.506 4.684 4.120 0.096 0.000 0.307 219 V C -0.609 175.489 176.094 0.008 0.000 1.051 219 V CA -1.036 61.306 62.300 0.071 0.000 0.893 219 V CB 2.014 33.843 31.823 0.011 0.000 0.999 219 V HN 0.577 nan 8.190 nan 0.000 0.426 220 L N 3.251 124.395 121.223 -0.131 0.000 2.410 220 L HA 0.498 4.896 4.340 0.096 0.000 0.270 220 L C 0.823 177.519 176.870 -0.289 0.000 0.983 220 L CA -0.580 54.049 54.840 -0.351 0.000 0.822 220 L CB 2.209 43.816 42.059 -0.752 0.000 1.285 220 L HN 0.569 nan 8.230 nan 0.000 0.409 221 N N 0.885 119.428 118.700 -0.263 0.000 2.104 221 N HA -0.146 4.651 4.740 0.096 0.000 0.190 221 N C -0.183 175.163 175.510 -0.273 0.000 1.024 221 N CA 1.425 54.297 53.050 -0.296 0.000 0.853 221 N CB -0.040 38.259 38.487 -0.313 0.000 1.008 221 N HN 0.554 nan 8.380 nan 0.000 0.424 222 N N 0.651 119.178 118.700 -0.289 0.000 2.904 222 N HA 0.236 5.033 4.740 0.096 0.000 0.257 222 N C -2.793 172.500 175.510 -0.361 0.000 1.363 222 N CA -1.083 51.808 53.050 -0.264 0.000 0.856 222 N CB 1.567 39.930 38.487 -0.207 0.000 1.166 222 N HN 0.166 nan 8.380 nan 0.000 0.499 223 P HA 0.250 nan 4.420 nan 0.000 0.274 223 P C -2.498 174.610 177.300 -0.320 0.000 1.231 223 P CA -0.967 61.759 63.100 -0.623 0.000 0.790 223 P CB 0.462 31.760 31.700 -0.670 0.000 0.951 224 P HA 0.213 nan 4.420 nan 0.000 0.276 224 P C -0.550 176.762 177.300 0.019 0.000 1.261 224 P CA -0.448 62.602 63.100 -0.083 0.000 0.800 224 P CB 0.373 32.053 31.700 -0.034 0.000 1.066 225 A N 0.216 123.049 122.820 0.022 0.000 2.511 225 A HA 0.437 4.815 4.320 0.096 0.000 0.242 225 A C 1.385 179.022 177.584 0.088 0.000 1.069 225 A CA 0.660 52.727 52.037 0.049 0.000 0.763 225 A CB -1.373 17.641 19.000 0.023 0.000 1.001 225 A HN 0.949 nan 8.150 nan 0.000 0.498 226 G N 0.483 109.346 108.800 0.105 0.000 2.176 226 G HA2 -0.243 3.774 3.960 0.096 0.000 0.253 226 G HA3 -0.243 3.774 3.960 0.096 0.000 0.253 226 G C 0.371 175.364 174.900 0.155 0.000 0.979 226 G CA 0.128 45.289 45.100 0.102 0.000 0.641 226 G HN 1.289 nan 8.290 nan 0.000 0.530 227 W N 2.268 123.556 121.300 -0.020 0.000 2.435 227 W HA 0.206 4.922 4.660 0.094 0.000 0.337 227 W C 1.363 177.882 176.519 -0.001 0.000 1.300 227 W CA 1.137 58.468 57.345 -0.024 0.000 1.298 227 W CB 0.524 29.959 29.460 -0.041 0.000 1.217 227 W HN 0.422 nan 8.180 nan 0.000 0.565 228 T N 2.133 116.391 114.554 -0.495 0.000 3.086 228 T HA 0.231 4.638 4.350 0.096 0.000 0.250 228 T C 0.842 175.219 174.700 -0.537 0.000 1.074 228 T CA 0.327 62.194 62.100 -0.389 0.000 0.988 228 T CB 0.423 69.139 68.868 -0.253 0.000 0.988 228 T HN 0.389 nan 8.240 nan 0.000 0.530 229 G N 0.543 108.562 108.800 -1.303 0.000 2.543 229 G HA2 0.574 4.592 3.960 0.096 0.000 0.267 229 G HA3 0.574 4.592 3.960 0.096 0.000 0.267 229 G C 0.295 175.098 174.900 -0.161 0.000 1.406 229 G CA -0.531 44.058 45.100 -0.851 0.000 1.048 229 G HN 0.485 nan 8.290 nan 0.000 0.548 230 G N -1.852 106.845 108.800 -0.172 0.000 2.483 230 G HA2 0.444 4.462 3.960 0.096 0.000 0.248 230 G HA3 0.444 4.462 3.960 0.096 0.000 0.248 230 G C -0.800 174.277 174.900 0.295 0.000 1.248 230 G CA -0.116 45.074 45.100 0.150 0.000 0.838 230 G HN 0.577 nan 8.290 nan 0.000 0.566 231 V N 1.875 121.903 119.914 0.190 0.000 2.448 231 V HA 0.849 5.026 4.120 0.096 0.000 0.295 231 V C 0.874 176.972 176.094 0.007 0.000 1.025 231 V CA 0.793 63.140 62.300 0.078 0.000 0.859 231 V CB 0.486 32.361 31.823 0.087 0.000 0.988 231 V HN 1.797 nan 8.190 nan 0.000 0.431 232 G N 4.393 113.134 108.800 -0.098 0.000 2.451 232 G HA2 -0.125 3.893 3.960 0.096 0.000 0.208 232 G HA3 -0.125 3.893 3.960 0.096 0.000 0.208 232 G C -0.645 174.146 174.900 -0.181 0.000 1.248 232 G CA -0.625 44.352 45.100 -0.205 0.000 0.989 232 G HN 0.484 nan 8.290 nan 0.000 0.559 233 F N 0.372 120.343 119.950 0.034 0.000 2.440 233 F HA 0.490 5.077 4.527 0.100 0.000 0.323 233 F C 1.492 177.340 175.800 0.080 0.000 1.192 233 F CA -0.374 57.658 58.000 0.054 0.000 1.252 233 F CB 0.619 39.658 39.000 0.066 0.000 1.214 233 F HN 0.317 nan 8.300 nan 0.000 0.578 234 V N 1.953 122.058 119.914 0.318 0.000 2.540 234 V HA 0.158 4.336 4.120 0.096 0.000 0.297 234 V C 0.264 176.503 176.094 0.241 0.000 1.024 234 V CA -0.299 62.136 62.300 0.224 0.000 1.105 234 V CB -0.024 31.908 31.823 0.181 0.000 0.938 234 V HN 0.824 nan 8.190 nan 0.000 0.482 235 S N 4.152 119.886 115.700 0.058 0.000 2.718 235 S HA 0.708 5.236 4.470 0.096 0.000 0.300 235 S C 1.077 175.359 174.600 -0.529 0.000 1.117 235 S CA -0.167 57.925 58.200 -0.180 0.000 1.002 235 S CB 1.939 65.112 63.200 -0.046 0.000 1.092 235 S HN 0.924 nan 8.310 nan 0.000 0.542 236 A N 0.703 123.027 122.820 -0.825 0.000 1.969 236 A HA -0.044 4.333 4.320 0.096 0.000 0.218 236 A C 1.696 179.154 177.584 -0.210 0.000 1.169 236 A CA 1.552 53.268 52.037 -0.535 0.000 0.635 236 A CB -1.039 17.766 19.000 -0.325 0.000 0.810 236 A HN 0.863 nan 8.150 nan 0.000 0.445 237 D N -0.293 120.018 120.400 -0.149 0.000 2.117 237 D HA -0.150 4.548 4.640 0.096 0.000 0.197 237 D C 2.006 178.270 176.300 -0.060 0.000 0.987 237 D CA 1.397 55.352 54.000 -0.074 0.000 0.829 237 D CB -0.323 40.455 40.800 -0.038 0.000 0.961 237 D HN 0.487 nan 8.370 nan 0.000 0.460 238 M N -0.035 119.542 119.600 -0.039 0.000 2.117 238 M HA -0.134 4.403 4.480 0.096 0.000 0.262 238 M C 2.302 178.569 176.300 -0.055 0.000 1.065 238 M CA 1.136 56.451 55.300 0.025 0.000 1.114 238 M CB -0.173 32.476 32.600 0.082 0.000 1.361 238 M HN -0.006 nan 8.290 nan 0.000 0.408 239 I N -0.137 120.323 120.570 -0.183 0.000 2.179 239 I HA -0.311 3.917 4.170 0.096 0.000 0.242 239 I C 2.510 178.521 176.117 -0.177 0.000 1.088 239 I CA 1.348 62.434 61.300 -0.356 0.000 1.357 239 I CB -0.463 37.386 38.000 -0.251 0.000 1.051 239 I HN 0.271 nan 8.210 nan 0.000 0.409 240 K N 0.725 121.094 120.400 -0.052 0.000 2.152 240 K HA -0.247 4.131 4.320 0.096 0.000 0.206 240 K C 2.137 178.714 176.600 -0.037 0.000 1.048 240 K CA 1.566 57.861 56.287 0.014 0.000 0.933 240 K CB 0.016 32.516 32.500 0.000 0.000 0.721 240 K HN 0.371 nan 8.250 nan 0.000 0.447 241 Q N -1.446 118.283 119.800 -0.117 0.000 2.172 241 Q HA -0.120 4.278 4.340 0.096 0.000 0.200 241 Q C 1.314 177.075 176.000 -0.398 0.000 0.964 241 Q CA 1.430 57.071 55.803 -0.270 0.000 0.855 241 Q CB 0.149 28.665 28.738 -0.369 0.000 0.918 241 Q HN 0.509 nan 8.270 nan 0.000 0.444 242 H N -2.129 116.838 119.070 -0.172 0.000 2.729 242 H HA 0.145 4.758 4.556 0.095 0.000 0.263 242 H C -0.467 174.994 175.328 0.222 0.000 0.961 242 H CA -0.084 55.906 56.048 -0.096 0.000 1.217 242 H CB 0.682 30.291 29.762 -0.256 0.000 1.447 242 H HN -0.022 nan 8.280 nan 0.000 0.496 243 F N 0.572 120.585 119.950 0.104 0.000 2.458 243 F HA 0.416 4.997 4.527 0.090 0.000 0.330 243 F C 0.834 176.707 175.800 0.121 0.000 1.082 243 F CA -1.926 56.141 58.000 0.113 0.000 0.995 243 F CB 1.264 40.342 39.000 0.130 0.000 1.170 243 F HN -0.191 nan 8.300 nan 0.000 0.478 244 S N 3.912 119.797 115.700 0.307 0.000 2.563 244 S HA 0.164 4.692 4.470 0.096 0.000 0.284 244 S C -2.128 172.647 174.600 0.291 0.000 1.331 244 S CA -0.648 57.683 58.200 0.219 0.000 1.047 244 S CB 0.157 63.445 63.200 0.145 0.000 0.859 244 S HN 0.311 nan 8.310 nan 0.000 0.514 245 P HA 0.223 nan 4.420 nan 0.000 0.274 245 P C -2.251 175.026 177.300 -0.038 0.000 1.256 245 P CA -1.558 61.568 63.100 0.044 0.000 0.795 245 P CB -0.211 31.483 31.700 -0.011 0.000 1.038 246 P HA -0.158 nan 4.420 nan 0.000 0.219 246 P C 1.660 178.926 177.300 -0.056 0.000 1.146 246 P CA 1.843 64.764 63.100 -0.298 0.000 0.808 246 P CB -0.413 31.030 31.700 -0.428 0.000 0.779 247 S N -1.664 114.005 115.700 -0.051 0.000 2.515 247 S HA -0.021 4.506 4.470 0.096 0.000 0.231 247 S C 1.141 175.752 174.600 0.019 0.000 0.987 247 S CA 0.297 58.490 58.200 -0.011 0.000 0.936 247 S CB -1.118 62.072 63.200 -0.017 0.000 0.766 247 S HN 0.238 nan 8.310 nan 0.000 0.528 248 S N 0.818 116.544 115.700 0.043 0.000 2.686 248 S HA 0.385 4.913 4.470 0.096 0.000 0.270 248 S C -0.457 174.185 174.600 0.069 0.000 1.194 248 S CA -0.593 57.641 58.200 0.057 0.000 0.990 248 S CB 0.575 63.818 63.200 0.071 0.000 1.029 248 S HN 0.170 nan 8.310 nan 0.000 0.560 249 D N 0.453 120.886 120.400 0.057 0.000 2.494 249 D HA 0.423 5.120 4.640 0.096 0.000 0.217 249 D C -0.721 175.616 176.300 0.062 0.000 1.153 249 D CA -0.151 53.880 54.000 0.051 0.000 0.954 249 D CB -0.512 40.306 40.800 0.029 0.000 1.034 249 D HN 0.562 nan 8.370 nan 0.000 0.518 250 I N 2.003 122.628 120.570 0.092 0.000 2.689 250 I HA 0.488 4.716 4.170 0.096 0.000 0.299 250 I C -1.342 174.829 176.117 0.090 0.000 1.059 250 I CA -1.116 60.238 61.300 0.090 0.000 1.055 250 I CB 1.637 39.722 38.000 0.141 0.000 1.243 250 I HN -0.052 nan 8.210 nan 0.000 0.425 251 K N 6.012 126.446 120.400 0.056 0.000 2.413 251 K HA 0.536 4.914 4.320 0.096 0.000 0.257 251 K C -1.911 174.716 176.600 0.045 0.000 0.946 251 K CA -0.455 55.885 56.287 0.088 0.000 0.823 251 K CB 1.714 34.280 32.500 0.109 0.000 1.109 251 K HN 0.360 nan 8.250 nan 0.000 0.427 252 V N 6.143 126.103 119.914 0.078 0.000 2.407 252 V HA 0.479 4.657 4.120 0.096 0.000 0.278 252 V C -0.205 175.994 176.094 0.175 0.000 1.037 252 V CA -0.505 61.805 62.300 0.017 0.000 0.900 252 V CB 1.113 32.913 31.823 -0.039 0.000 0.983 252 V HN 0.811 nan 8.190 nan 0.000 0.459 253 M N 6.005 125.706 119.600 0.167 0.000 2.383 253 M HA 0.683 5.221 4.480 0.096 0.000 0.325 253 M C -0.707 175.758 176.300 0.274 0.000 1.092 253 M CA -0.110 55.361 55.300 0.285 0.000 0.961 253 M CB 2.137 34.948 32.600 0.351 0.000 1.672 253 M HN 0.478 nan 8.290 nan 0.000 0.438 254 M N 1.955 121.725 119.600 0.284 0.000 2.457 254 M HA 0.653 5.191 4.480 0.096 0.000 0.300 254 M C -1.561 174.901 176.300 0.270 0.000 1.141 254 M CA -0.416 55.008 55.300 0.206 0.000 0.901 254 M CB 2.584 35.229 32.600 0.076 0.000 1.687 254 M HN 0.821 nan 8.290 nan 0.000 0.449 255 C N 1.878 121.284 119.300 0.177 0.000 2.985 255 C HA 0.998 5.515 4.460 0.096 0.000 0.332 255 C C -0.359 174.679 174.990 0.080 0.000 1.164 255 C CA 0.283 59.370 59.018 0.115 0.000 1.347 255 C CB 1.154 28.917 27.740 0.039 0.000 1.764 255 C HN 1.097 nan 8.230 nan 0.000 0.489 256 G N 4.415 113.253 108.800 0.062 0.000 2.317 256 G HA2 0.509 4.527 3.960 0.096 0.000 0.293 256 G HA3 0.509 4.527 3.960 0.096 0.000 0.293 256 G C -3.468 171.462 174.900 0.050 0.000 1.287 256 G CA -0.547 44.602 45.100 0.081 0.000 0.850 256 G HN 0.544 nan 8.290 nan 0.000 0.515 257 P HA 0.241 nan 4.420 nan 0.000 0.269 257 P C -1.756 175.537 177.300 -0.012 0.000 1.215 257 P CA -1.107 62.009 63.100 0.027 0.000 0.780 257 P CB 0.736 32.472 31.700 0.060 0.000 0.898 258 P HA -0.147 nan 4.420 nan 0.000 0.220 258 P C 1.333 178.594 177.300 -0.065 0.000 1.148 258 P CA 1.371 64.441 63.100 -0.050 0.000 0.803 258 P CB -0.054 31.613 31.700 -0.056 0.000 0.782 259 M N -0.976 118.583 119.600 -0.069 0.000 2.254 259 M HA 0.014 4.552 4.480 0.096 0.000 0.265 259 M C 2.263 178.480 176.300 -0.139 0.000 1.066 259 M CA 1.404 56.640 55.300 -0.107 0.000 1.123 259 M CB -1.015 31.518 32.600 -0.111 0.000 1.388 259 M HN -0.220 nan 8.290 nan 0.000 0.425 260 M N -0.150 119.391 119.600 -0.097 0.000 2.086 260 M HA -0.245 4.292 4.480 0.096 0.000 0.261 260 M C 1.393 177.637 176.300 -0.092 0.000 1.067 260 M CA 1.848 57.095 55.300 -0.089 0.000 1.116 260 M CB -0.372 32.225 32.600 -0.003 0.000 1.348 260 M HN 0.267 nan 8.290 nan 0.000 0.407 261 N N 0.895 119.553 118.700 -0.070 0.000 2.104 261 N HA -0.206 4.592 4.740 0.096 0.000 0.190 261 N C 1.579 177.007 175.510 -0.137 0.000 1.024 261 N CA 1.449 54.449 53.050 -0.084 0.000 0.853 261 N CB -0.508 37.943 38.487 -0.059 0.000 1.008 261 N HN 0.445 nan 8.380 nan 0.000 0.424 262 K N 0.676 120.997 120.400 -0.132 0.000 2.026 262 K HA -0.031 4.346 4.320 0.096 0.000 0.208 262 K C 1.897 178.372 176.600 -0.209 0.000 1.048 262 K CA 1.388 57.587 56.287 -0.146 0.000 0.929 262 K CB -0.124 32.302 32.500 -0.122 0.000 0.713 262 K HN 0.127 nan 8.250 nan 0.000 0.439 263 A N 0.835 123.506 122.820 -0.249 0.000 1.969 263 A HA -0.142 4.236 4.320 0.096 0.000 0.218 263 A C 2.059 179.351 177.584 -0.487 0.000 1.169 263 A CA 1.363 53.172 52.037 -0.380 0.000 0.635 263 A CB -0.362 18.402 19.000 -0.394 0.000 0.810 263 A HN 0.281 nan 8.150 nan 0.000 0.445 264 M N -0.610 118.811 119.600 -0.298 0.000 2.132 264 M HA -0.172 4.366 4.480 0.096 0.000 0.263 264 M C 2.297 178.414 176.300 -0.305 0.000 1.065 264 M CA 1.910 57.082 55.300 -0.213 0.000 1.122 264 M CB -1.480 31.055 32.600 -0.107 0.000 1.365 264 M HN 0.729 nan 8.290 nan 0.000 0.411 265 Q N 0.163 119.734 119.800 -0.382 0.000 2.096 265 Q HA -0.130 4.268 4.340 0.096 0.000 0.204 265 Q C 2.016 177.799 176.000 -0.362 0.000 0.982 265 Q CA 1.968 57.443 55.803 -0.546 0.000 0.850 265 Q CB -0.356 28.121 28.738 -0.436 0.000 0.901 265 Q HN 0.553 nan 8.270 nan 0.000 0.422 266 G N -0.437 108.206 108.800 -0.261 0.000 2.469 266 G HA2 -0.292 3.726 3.960 0.096 0.000 0.219 266 G HA3 -0.292 3.726 3.960 0.096 0.000 0.219 266 G C 0.861 175.730 174.900 -0.051 0.000 1.150 266 G CA 1.278 46.281 45.100 -0.162 0.000 0.763 266 G HN 0.567 nan 8.290 nan 0.000 0.561 267 H N -0.275 118.745 119.070 -0.085 0.000 2.395 267 H HA 0.145 4.757 4.556 0.094 0.000 0.299 267 H C 2.611 177.951 175.328 0.020 0.000 1.070 267 H CA 0.457 56.488 56.048 -0.027 0.000 1.356 267 H CB 0.054 29.797 29.762 -0.032 0.000 1.401 267 H HN 0.235 nan 8.280 nan 0.000 0.524 268 L N 0.536 121.789 121.223 0.050 0.000 2.093 268 L HA -0.132 4.266 4.340 0.096 0.000 0.208 268 L C 2.144 179.173 176.870 0.264 0.000 1.085 268 L CA 1.082 55.993 54.840 0.119 0.000 0.755 268 L CB -0.272 41.622 42.059 -0.275 0.000 0.904 268 L HN 0.370 nan 8.230 nan 0.000 0.435 269 E N -0.174 120.097 120.200 0.120 0.000 2.051 269 E HA -0.193 4.214 4.350 0.096 0.000 0.192 269 E C 2.103 178.800 176.600 0.161 0.000 0.991 269 E CA 1.786 58.299 56.400 0.189 0.000 0.799 269 E CB -0.195 29.585 29.700 0.133 0.000 0.748 269 E HN 0.376 nan 8.360 nan 0.000 0.449 270 T N 1.389 116.025 114.554 0.138 0.000 2.737 270 T HA -0.146 4.262 4.350 0.096 0.000 0.269 270 T C 1.724 176.490 174.700 0.111 0.000 1.040 270 T CA 0.983 63.154 62.100 0.119 0.000 1.142 270 T CB -0.087 68.860 68.868 0.132 0.000 0.861 270 T HN 0.094 nan 8.240 nan 0.000 0.456 271 L N -0.344 120.977 121.223 0.163 0.000 2.567 271 L HA 0.292 4.689 4.340 0.096 0.000 0.225 271 L C 1.863 178.728 176.870 -0.008 0.000 1.119 271 L CA 0.391 55.302 54.840 0.119 0.000 0.871 271 L CB -0.001 42.222 42.059 0.274 0.000 1.036 271 L HN 0.494 nan 8.230 nan 0.000 0.459 272 G N -1.236 107.603 108.800 0.065 0.000 2.159 272 G HA2 -0.285 3.733 3.960 0.096 0.000 0.227 272 G HA3 -0.285 3.733 3.960 0.096 0.000 0.227 272 G C -0.035 174.856 174.900 -0.014 0.000 0.986 272 G CA -0.545 44.553 45.100 -0.002 0.000 0.651 272 G HN 0.213 nan 8.290 nan 0.000 0.523 273 Y N 1.829 122.251 120.300 0.204 0.000 2.397 273 Y HA 0.459 5.055 4.550 0.078 0.000 0.335 273 Y C 1.561 177.647 175.900 0.311 0.000 1.213 273 Y CA 0.609 58.870 58.100 0.269 0.000 1.391 273 Y CB 0.767 39.456 38.460 0.381 0.000 1.293 273 Y HN 0.270 nan 8.280 nan 0.000 0.557 274 T N -0.752 113.994 114.554 0.320 0.000 2.934 274 T HA 0.284 4.692 4.350 0.096 0.000 0.283 274 T C -2.168 172.337 174.700 -0.326 0.000 1.005 274 T CA -2.388 59.754 62.100 0.070 0.000 1.041 274 T CB 1.725 70.594 68.868 0.001 0.000 1.042 274 T HN 0.286 nan 8.240 nan 0.000 0.505 275 P HA -0.053 nan 4.420 nan 0.000 0.219 275 P C 0.952 177.697 177.300 -0.925 0.000 1.146 275 P CA 0.880 63.047 63.100 -1.555 0.000 0.808 275 P CB -0.017 31.155 31.700 -0.880 0.000 0.779 276 E N -0.421 119.520 120.200 -0.432 0.000 2.265 276 E HA -0.166 4.242 4.350 0.096 0.000 0.196 276 E C 1.712 178.234 176.600 -0.130 0.000 0.996 276 E CA 0.934 57.198 56.400 -0.226 0.000 0.832 276 E CB -0.670 28.952 29.700 -0.129 0.000 0.756 276 E HN 0.464 nan 8.360 nan 0.000 0.491 277 Q N -0.820 118.933 119.800 -0.079 0.000 2.360 277 Q HA 0.068 4.466 4.340 0.096 0.000 0.202 277 Q C -0.312 175.832 176.000 0.240 0.000 0.915 277 Q CA 0.023 55.896 55.803 0.116 0.000 0.943 277 Q CB 0.288 29.193 28.738 0.279 0.000 1.064 277 Q HN 0.331 nan 8.270 nan 0.000 0.511 278 W N -1.010 120.345 121.300 0.093 0.000 2.992 278 W HA 0.679 5.355 4.660 0.028 0.000 0.342 278 W C -1.709 174.911 176.519 0.169 0.000 1.176 278 W CA -1.910 55.491 57.345 0.093 0.000 1.118 278 W CB 0.596 30.077 29.460 0.036 0.000 1.457 278 W HN -0.167 nan 8.180 nan 0.000 0.573 279 F N 2.746 122.923 119.950 0.379 0.000 2.630 279 F HA 0.610 5.193 4.527 0.094 0.000 0.325 279 F C -1.566 174.307 175.800 0.121 0.000 1.184 279 F CA -1.411 56.695 58.000 0.177 0.000 1.011 279 F CB 1.088 40.130 39.000 0.069 0.000 1.268 279 F HN 0.337 nan 8.300 nan 0.000 0.480 280 I N 6.933 127.193 120.570 -0.517 0.000 2.336 280 I HA 0.289 4.517 4.170 0.096 0.000 0.292 280 I C -0.252 175.441 176.117 -0.707 0.000 0.991 280 I CA -0.564 60.517 61.300 -0.365 0.000 1.227 280 I CB 0.966 38.881 38.000 -0.141 0.000 1.366 280 I HN 0.464 nan 8.210 nan 0.000 0.466 281 F N 0.000 119.771 119.950 -0.298 0.000 2.286 281 F HA 0.000 4.587 4.527 0.100 0.000 0.279 281 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 281 F CB 0.000 39.006 39.000 0.009 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574