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 2ax2_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.257 175.328 -0.119 0.000 0.993 3 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 3 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 4 H N 0.886 119.848 119.070 -0.179 0.000 2.838 4 H HA 0.056 4.607 4.556 -0.008 0.000 0.269 4 H C -0.371 174.899 175.328 -0.098 0.000 1.463 4 H CA -0.033 56.056 56.048 0.069 0.000 1.141 4 H CB 0.886 30.637 29.762 -0.019 0.000 1.821 4 H HN 0.603 nan 8.280 nan 0.000 0.544 5 W N 1.350 122.743 121.300 0.155 0.000 2.137 5 W HA 0.495 5.169 4.660 0.022 0.000 0.344 5 W C -0.412 176.039 176.519 -0.114 0.000 1.286 5 W CA 0.381 57.724 57.345 -0.003 0.000 1.240 5 W CB -0.127 29.168 29.460 -0.274 0.000 1.141 5 W HN 0.723 nan 8.180 nan 0.000 0.579 6 G N 1.354 110.231 108.800 0.128 0.000 2.604 6 G HA2 0.363 4.315 3.960 -0.014 0.000 0.242 6 G HA3 0.363 4.315 3.960 -0.014 0.000 0.242 6 G C -2.005 172.800 174.900 -0.159 0.000 1.208 6 G CA -0.787 44.170 45.100 -0.238 0.000 0.912 6 G HN 0.466 nan 8.290 nan 0.000 0.502 7 Y N 0.992 121.234 120.300 -0.097 0.000 2.698 7 Y HA 0.522 5.056 4.550 -0.026 0.000 0.261 7 Y C 1.226 177.036 175.900 -0.149 0.000 1.104 7 Y CA -0.147 57.906 58.100 -0.079 0.000 1.145 7 Y CB 1.074 39.478 38.460 -0.094 0.000 1.191 7 Y HN 0.683 nan 8.280 nan 0.000 0.564 8 G N 0.016 108.792 108.800 -0.040 0.000 2.557 8 G HA2 0.165 4.116 3.960 -0.014 0.000 0.302 8 G HA3 0.165 4.116 3.960 -0.014 0.000 0.302 8 G C 0.670 175.544 174.900 -0.044 0.000 1.311 8 G CA -0.578 44.498 45.100 -0.040 0.000 1.030 8 G HN 0.203 nan 8.290 nan 0.000 0.509 9 K N -1.268 119.082 120.400 -0.084 0.000 2.211 9 K HA -0.075 4.237 4.320 -0.014 0.000 0.203 9 K C 1.419 177.855 176.600 -0.275 0.000 1.050 9 K CA 1.096 57.262 56.287 -0.202 0.000 0.945 9 K CB -0.068 32.216 32.500 -0.360 0.000 0.732 9 K HN 0.575 nan 8.250 nan 0.000 0.451 10 H N -1.025 118.016 119.070 -0.048 0.000 2.740 10 H HA 0.075 4.621 4.556 -0.016 0.000 0.265 10 H C 0.474 175.476 175.328 -0.544 0.000 0.978 10 H CA 0.576 56.472 56.048 -0.252 0.000 1.198 10 H CB 0.639 30.308 29.762 -0.155 0.000 1.467 10 H HN 0.390 nan 8.280 nan 0.000 0.511 11 N N 0.078 118.697 118.700 -0.135 0.000 2.184 11 N HA 0.073 4.805 4.740 -0.014 0.000 0.234 11 N C 0.794 176.452 175.510 0.247 0.000 1.282 11 N CA 0.010 53.056 53.050 -0.007 0.000 0.877 11 N CB 0.077 38.538 38.487 -0.043 0.000 1.184 11 N HN 0.035 nan 8.380 nan 0.000 0.510 12 G N 1.137 110.040 108.800 0.172 0.000 2.508 12 G HA2 0.326 4.278 3.960 -0.014 0.000 0.278 12 G HA3 0.326 4.278 3.960 -0.014 0.000 0.278 12 G C -1.562 172.977 174.900 -0.601 0.000 1.389 12 G CA -1.166 43.894 45.100 -0.068 0.000 1.050 12 G HN -0.084 nan 8.290 nan 0.000 0.522 13 P HA -0.070 nan 4.420 nan 0.000 0.218 13 P C 1.485 178.271 177.300 -0.856 0.000 1.148 13 P CA 0.986 62.985 63.100 -1.835 0.000 0.822 13 P CB 0.245 31.230 31.700 -1.191 0.000 0.784 14 E N -1.888 118.012 120.200 -0.500 0.000 2.478 14 E HA -0.120 4.222 4.350 -0.014 0.000 0.198 14 E C 1.415 177.888 176.600 -0.210 0.000 1.046 14 E CA 0.841 57.052 56.400 -0.315 0.000 0.870 14 E CB -0.585 28.917 29.700 -0.330 0.000 0.818 14 E HN 0.549 nan 8.360 nan 0.000 0.527 15 H N -1.855 117.187 119.070 -0.047 0.000 2.654 15 H HA 0.022 4.570 4.556 -0.013 0.000 0.264 15 H C 1.288 176.717 175.328 0.168 0.000 0.954 15 H CA -0.016 56.077 56.048 0.074 0.000 1.199 15 H CB 0.139 29.965 29.762 0.107 0.000 1.446 15 H HN 0.199 nan 8.280 nan 0.000 0.516 16 W N 2.014 123.400 121.300 0.143 0.000 2.331 16 W HA -0.177 4.476 4.660 -0.011 0.000 0.291 16 W C 2.452 179.044 176.519 0.123 0.000 1.214 16 W CA 1.492 58.919 57.345 0.137 0.000 1.228 16 W CB -1.330 28.152 29.460 0.036 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.735 118.513 119.070 0.298 0.000 2.457 17 H HA -0.051 4.498 4.556 -0.013 0.000 0.297 17 H C 1.860 177.258 175.328 0.116 0.000 1.092 17 H CA 1.906 58.062 56.048 0.180 0.000 1.309 17 H CB -0.664 29.156 29.762 0.096 0.000 1.382 17 H HN 0.040 nan 8.280 nan 0.000 0.535 18 K N 0.254 120.311 120.400 -0.571 0.000 2.026 18 K HA -0.126 4.186 4.320 -0.014 0.000 0.208 18 K C 1.503 177.982 176.600 -0.201 0.000 1.048 18 K CA 1.614 57.682 56.287 -0.365 0.000 0.929 18 K CB 0.046 32.361 32.500 -0.309 0.000 0.713 18 K HN 0.434 nan 8.250 nan 0.000 0.439 19 D N -0.587 119.687 120.400 -0.209 0.000 2.249 19 D HA -0.020 4.612 4.640 -0.014 0.000 0.205 19 D C -0.141 175.668 176.300 -0.818 0.000 0.962 19 D CA 0.907 54.603 54.000 -0.507 0.000 0.860 19 D CB 0.327 40.743 40.800 -0.639 0.000 0.955 19 D HN 0.064 nan 8.370 nan 0.000 0.505 20 F N 0.132 120.078 119.950 -0.006 0.000 2.686 20 F HA 0.283 4.801 4.527 -0.015 0.000 0.365 20 F C -1.828 174.001 175.800 0.048 0.000 1.196 20 F CA -1.988 56.007 58.000 -0.008 0.000 1.198 20 F CB 1.846 40.800 39.000 -0.078 0.000 1.454 20 F HN -0.243 nan 8.300 nan 0.000 0.539 21 P HA -0.166 nan 4.420 nan 0.000 0.221 21 P C 1.939 179.322 177.300 0.138 0.000 1.145 21 P CA 0.971 64.152 63.100 0.134 0.000 0.795 21 P CB 0.451 32.196 31.700 0.074 0.000 0.775 22 I N -0.067 120.583 120.570 0.133 0.000 3.010 22 I HA -0.133 4.028 4.170 -0.014 0.000 0.271 22 I C 1.912 178.102 176.117 0.121 0.000 1.293 22 I CA 0.279 61.644 61.300 0.108 0.000 1.452 22 I CB -1.040 37.015 38.000 0.092 0.000 1.082 22 I HN -0.154 nan 8.210 nan 0.000 0.484 23 A N -0.241 122.680 122.820 0.169 0.000 2.076 23 A HA -0.189 4.123 4.320 -0.014 0.000 0.220 23 A C 2.019 179.674 177.584 0.117 0.000 1.160 23 A CA 1.381 53.524 52.037 0.177 0.000 0.653 23 A CB -0.462 18.704 19.000 0.277 0.000 0.801 23 A HN 0.487 nan 8.150 nan 0.000 0.455 24 K N -0.091 120.366 120.400 0.095 0.000 2.576 24 K HA 0.252 4.564 4.320 -0.014 0.000 0.209 24 K C 0.846 177.471 176.600 0.041 0.000 1.049 24 K CA 0.060 56.371 56.287 0.041 0.000 1.140 24 K CB 0.578 33.081 32.500 0.004 0.000 0.871 24 K HN 0.393 nan 8.250 nan 0.000 0.479 25 G N 0.662 109.497 108.800 0.059 0.000 2.508 25 G HA2 0.012 3.964 3.960 -0.014 0.000 0.278 25 G HA3 0.012 3.964 3.960 -0.014 0.000 0.278 25 G C 0.487 175.418 174.900 0.053 0.000 1.389 25 G CA -0.327 44.806 45.100 0.056 0.000 1.050 25 G HN 0.090 nan 8.290 nan 0.000 0.522 26 E N -0.611 119.623 120.200 0.057 0.000 2.474 26 E HA 0.014 4.356 4.350 -0.014 0.000 0.194 26 E C 1.019 177.668 176.600 0.081 0.000 1.041 26 E CA 0.228 56.663 56.400 0.058 0.000 0.874 26 E CB 0.405 30.136 29.700 0.051 0.000 0.914 26 E HN 0.625 nan 8.360 nan 0.000 0.498 27 R N 0.514 121.074 120.500 0.101 0.000 2.638 27 R HA 0.280 4.611 4.340 -0.014 0.000 0.269 27 R C -0.152 176.252 176.300 0.173 0.000 1.393 27 R CA -0.418 55.770 56.100 0.148 0.000 1.531 27 R CB 0.353 30.742 30.300 0.149 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.892 120.778 119.800 0.145 0.000 2.260 28 Q HA 0.425 4.757 4.340 -0.014 0.000 0.242 28 Q C -0.423 175.672 176.000 0.158 0.000 0.932 28 Q CA -0.180 55.708 55.803 0.142 0.000 0.891 28 Q CB 2.144 30.939 28.738 0.095 0.000 1.222 28 Q HN 0.368 nan 8.270 nan 0.000 0.453 29 S N 1.847 117.634 115.700 0.145 0.000 2.599 29 S HA 0.670 5.132 4.470 -0.014 0.000 0.294 29 S C -2.354 172.215 174.600 -0.050 0.000 1.094 29 S CA -1.131 57.089 58.200 0.034 0.000 0.931 29 S CB 2.036 65.251 63.200 0.024 0.000 1.093 29 S HN 0.436 nan 8.310 nan 0.000 0.488 30 P HA 0.519 nan 4.420 nan 0.000 0.293 30 P C -0.922 176.184 177.300 -0.324 0.000 1.304 30 P CA -0.441 62.294 63.100 -0.610 0.000 0.767 30 P CB 0.438 31.578 31.700 -0.933 0.000 1.247 31 V N -4.702 115.012 119.914 -0.334 0.000 3.160 31 V HA 0.583 4.695 4.120 -0.014 0.000 0.310 31 V C -0.958 175.054 176.094 -0.135 0.000 1.181 31 V CA -1.099 61.071 62.300 -0.216 0.000 1.047 31 V CB 1.467 33.075 31.823 -0.358 0.000 1.068 31 V HN 0.428 nan 8.190 nan 0.000 0.441 32 D N 0.686 121.006 120.400 -0.133 0.000 2.264 32 D HA 0.465 5.096 4.640 -0.014 0.000 0.250 32 D C -0.387 175.808 176.300 -0.175 0.000 1.113 32 D CA -0.214 53.719 54.000 -0.111 0.000 0.871 32 D CB 0.989 41.731 40.800 -0.097 0.000 1.167 32 D HN 0.650 nan 8.370 nan 0.000 0.447 33 I N 3.633 124.076 120.570 -0.212 0.000 2.291 33 I HA 0.109 4.271 4.170 -0.014 0.000 0.292 33 I C 0.289 176.197 176.117 -0.348 0.000 1.064 33 I CA -0.417 60.656 61.300 -0.378 0.000 1.269 33 I CB 0.854 38.459 38.000 -0.658 0.000 1.418 33 I HN 0.372 nan 8.210 nan 0.000 0.485 34 D N 5.960 126.212 120.400 -0.246 0.000 2.374 34 D HA 0.003 4.635 4.640 -0.014 0.000 0.240 34 D C 1.495 177.700 176.300 -0.158 0.000 1.229 34 D CA -0.045 53.864 54.000 -0.152 0.000 0.895 34 D CB 1.188 41.943 40.800 -0.076 0.000 1.046 34 D HN 0.685 nan 8.370 nan 0.000 0.498 35 T N 1.245 115.688 114.554 -0.184 0.000 2.849 35 T HA -0.229 4.113 4.350 -0.014 0.000 0.270 35 T C 1.441 176.056 174.700 -0.142 0.000 1.066 35 T CA 1.281 63.304 62.100 -0.127 0.000 1.130 35 T CB -0.375 68.441 68.868 -0.086 0.000 0.864 35 T HN 0.510 nan 8.240 nan 0.000 0.481 36 H N 0.104 119.193 119.070 0.031 0.000 2.502 36 H HA 0.180 4.728 4.556 -0.013 0.000 0.283 36 H C 2.231 177.569 175.328 0.016 0.000 1.015 36 H CA 1.416 57.481 56.048 0.029 0.000 1.298 36 H CB 0.162 29.934 29.762 0.017 0.000 1.411 36 H HN 0.353 nan 8.280 nan 0.000 0.556 37 T N -0.201 114.404 114.554 0.084 0.000 3.037 37 T HA 0.256 4.598 4.350 -0.014 0.000 0.251 37 T C 0.955 175.674 174.700 0.032 0.000 1.079 37 T CA 0.331 62.459 62.100 0.047 0.000 1.067 37 T CB 0.010 68.890 68.868 0.020 0.000 0.948 37 T HN 0.334 nan 8.240 nan 0.000 0.496 38 A N 2.156 124.992 122.820 0.026 0.000 2.488 38 A HA 0.363 4.675 4.320 -0.014 0.000 0.249 38 A C 0.280 177.903 177.584 0.065 0.000 1.083 38 A CA -0.008 52.065 52.037 0.061 0.000 0.768 38 A CB 0.056 19.133 19.000 0.128 0.000 1.017 38 A HN 0.320 nan 8.150 nan 0.000 0.496 39 K N 2.612 123.049 120.400 0.062 0.000 2.213 39 K HA 0.305 4.617 4.320 -0.014 0.000 0.270 39 K C -0.867 175.759 176.600 0.042 0.000 1.002 39 K CA -0.588 55.728 56.287 0.049 0.000 0.868 39 K CB 0.568 33.089 32.500 0.035 0.000 1.093 39 K HN 0.671 nan 8.250 nan 0.000 0.454 40 Y N 3.448 123.686 120.300 -0.104 0.000 2.620 40 Y HA 0.005 4.547 4.550 -0.014 0.000 0.330 40 Y C -0.511 175.338 175.900 -0.085 0.000 1.186 40 Y CA 0.189 58.197 58.100 -0.152 0.000 1.467 40 Y CB 0.562 38.926 38.460 -0.160 0.000 1.262 40 Y HN 0.571 nan 8.280 nan 0.000 0.550 41 D N 8.383 128.449 120.400 -0.556 0.000 2.464 41 D HA 0.318 4.950 4.640 -0.014 0.000 0.243 41 D C -2.345 173.523 176.300 -0.720 0.000 1.104 41 D CA -2.418 51.278 54.000 -0.506 0.000 0.883 41 D CB 1.709 42.386 40.800 -0.205 0.000 1.050 41 D HN 0.344 nan 8.370 nan 0.000 0.524 42 P HA -0.066 nan 4.420 nan 0.000 0.230 42 P C 1.250 178.416 177.300 -0.223 0.000 1.158 42 P CA 0.621 63.385 63.100 -0.561 0.000 0.769 42 P CB 0.296 31.797 31.700 -0.332 0.000 0.807 43 S N -1.168 114.420 115.700 -0.187 0.000 2.489 43 S HA -0.019 4.443 4.470 -0.014 0.000 0.228 43 S C 0.834 175.404 174.600 -0.051 0.000 0.995 43 S CA 0.145 58.292 58.200 -0.088 0.000 0.934 43 S CB -1.213 61.949 63.200 -0.063 0.000 0.771 43 S HN 0.039 nan 8.310 nan 0.000 0.522 44 L N 2.415 123.600 121.223 -0.063 0.000 2.499 44 L HA 0.195 4.527 4.340 -0.014 0.000 0.273 44 L C 0.109 177.007 176.870 0.047 0.000 1.195 44 L CA -0.352 54.500 54.840 0.020 0.000 0.882 44 L CB 0.290 42.368 42.059 0.032 0.000 1.133 44 L HN 0.109 nan 8.230 nan 0.000 0.483 45 K N 4.754 125.199 120.400 0.076 0.000 2.107 45 K HA 0.358 4.670 4.320 -0.014 0.000 0.251 45 K C -2.217 174.452 176.600 0.116 0.000 1.012 45 K CA -2.336 53.991 56.287 0.067 0.000 0.920 45 K CB -0.332 32.189 32.500 0.035 0.000 1.033 45 K HN 0.263 nan 8.250 nan 0.000 0.478 46 P HA -0.033 nan 4.420 nan 0.000 0.266 46 P C -0.281 177.057 177.300 0.063 0.000 1.195 46 P CA -0.477 62.679 63.100 0.094 0.000 0.768 46 P CB 0.449 32.170 31.700 0.035 0.000 0.838 47 L N 2.516 123.786 121.223 0.078 0.000 2.483 47 L HA 0.181 4.513 4.340 -0.014 0.000 0.275 47 L C 0.621 177.426 176.870 -0.109 0.000 1.220 47 L CA 0.767 55.553 54.840 -0.090 0.000 0.833 47 L CB 0.329 42.274 42.059 -0.189 0.000 1.102 47 L HN 0.427 nan 8.230 nan 0.000 0.490 48 S N 3.197 118.802 115.700 -0.158 0.000 2.669 48 S HA 0.587 5.049 4.470 -0.014 0.000 0.315 48 S C -1.127 173.335 174.600 -0.231 0.000 1.106 48 S CA -0.688 57.418 58.200 -0.155 0.000 1.107 48 S CB 0.467 63.597 63.200 -0.116 0.000 0.990 48 S HN 0.343 nan 8.310 nan 0.000 0.471 49 V N 5.042 124.789 119.914 -0.278 0.000 2.313 49 V HA 0.452 4.564 4.120 -0.014 0.000 0.278 49 V C -0.111 175.740 176.094 -0.406 0.000 1.017 49 V CA -0.586 61.436 62.300 -0.463 0.000 0.823 49 V CB 1.208 32.686 31.823 -0.574 0.000 1.010 49 V HN 0.839 nan 8.190 nan 0.000 0.443 50 S N 4.872 120.388 115.700 -0.305 0.000 2.505 50 S HA 0.452 4.913 4.470 -0.014 0.000 0.280 50 S C -0.185 174.455 174.600 0.066 0.000 1.197 50 S CA -0.377 57.754 58.200 -0.116 0.000 1.138 50 S CB 0.162 63.329 63.200 -0.055 0.000 1.010 50 S HN 0.646 nan 8.310 nan 0.000 0.480 51 Y N 1.683 121.962 120.300 -0.034 0.000 2.507 51 Y HA 0.107 4.650 4.550 -0.011 0.000 0.254 51 Y C 1.833 177.727 175.900 -0.011 0.000 1.171 51 Y CA -1.481 56.601 58.100 -0.029 0.000 1.238 51 Y CB -0.341 38.094 38.460 -0.041 0.000 1.148 51 Y HN 0.578 nan 8.280 nan 0.000 0.525 52 D N -0.456 120.015 120.400 0.118 0.000 2.182 52 D HA -0.185 4.447 4.640 -0.014 0.000 0.201 52 D C 0.789 177.128 176.300 0.065 0.000 0.986 52 D CA 1.137 55.178 54.000 0.068 0.000 0.847 52 D CB -0.011 40.810 40.800 0.035 0.000 0.942 52 D HN 0.285 nan 8.370 nan 0.000 0.467 53 Q N 0.414 120.258 119.800 0.073 0.000 2.204 53 Q HA 0.368 4.700 4.340 -0.014 0.000 0.209 53 Q C 0.239 176.294 176.000 0.092 0.000 0.861 53 Q CA -0.236 55.607 55.803 0.068 0.000 0.971 53 Q CB 0.869 29.639 28.738 0.053 0.000 1.095 53 Q HN 0.301 nan 8.270 nan 0.000 0.486 54 A N 1.213 124.099 122.820 0.110 0.000 2.565 54 A HA 0.183 4.495 4.320 -0.014 0.000 0.237 54 A C 0.124 177.853 177.584 0.241 0.000 1.053 54 A CA 0.610 52.744 52.037 0.161 0.000 0.755 54 A CB 0.202 19.261 19.000 0.098 0.000 0.980 54 A HN 0.102 nan 8.150 nan 0.000 0.506 55 T N 2.681 117.433 114.554 0.329 0.000 3.064 55 T HA 0.418 4.760 4.350 -0.014 0.000 0.367 55 T C 0.228 174.994 174.700 0.110 0.000 1.202 55 T CA 0.003 62.220 62.100 0.196 0.000 1.133 55 T CB 0.232 69.174 68.868 0.122 0.000 1.074 55 T HN 0.939 nan 8.240 nan 0.000 0.519 56 S N 2.897 118.511 115.700 -0.142 0.000 2.592 56 S HA 0.532 4.994 4.470 -0.014 0.000 0.271 56 S C 0.857 175.284 174.600 -0.287 0.000 1.326 56 S CA -0.786 57.007 58.200 -0.678 0.000 1.024 56 S CB 0.971 63.795 63.200 -0.626 0.000 0.921 56 S HN 0.561 nan 8.310 nan 0.000 0.527 57 L N 0.220 121.281 121.223 -0.270 0.000 2.663 57 L HA 0.491 4.823 4.340 -0.014 0.000 0.218 57 L C 1.122 177.955 176.870 -0.061 0.000 1.043 57 L CA -0.019 54.751 54.840 -0.117 0.000 0.876 57 L CB 0.214 42.227 42.059 -0.076 0.000 1.263 57 L HN 0.720 nan 8.230 nan 0.000 0.486 58 R N -0.084 120.372 120.500 -0.074 0.000 2.692 58 R HA 0.560 4.892 4.340 -0.014 0.000 0.269 58 R C -2.067 174.173 176.300 -0.101 0.000 1.030 58 R CA -0.572 55.504 56.100 -0.039 0.000 0.882 58 R CB 2.794 33.057 30.300 -0.061 0.000 1.250 58 R HN -0.015 nan 8.270 nan 0.000 0.465 59 I N 3.486 123.966 120.570 -0.150 0.000 2.498 59 I HA 0.469 4.631 4.170 -0.014 0.000 0.290 59 I C -1.822 174.181 176.117 -0.190 0.000 1.032 59 I CA -1.092 60.037 61.300 -0.286 0.000 1.073 59 I CB 1.774 39.399 38.000 -0.625 0.000 1.251 59 I HN 0.579 nan 8.210 nan 0.000 0.426 60 L N 8.059 129.203 121.223 -0.132 0.000 2.410 60 L HA 0.527 4.859 4.340 -0.014 0.000 0.270 60 L C -1.093 175.752 176.870 -0.042 0.000 0.983 60 L CA -0.285 54.501 54.840 -0.089 0.000 0.822 60 L CB 1.677 43.686 42.059 -0.083 0.000 1.285 60 L HN 0.596 nan 8.230 nan 0.000 0.409 61 N N 2.799 121.472 118.700 -0.044 0.000 2.406 61 N HA 0.124 4.856 4.740 -0.014 0.000 0.251 61 N C -0.122 175.357 175.510 -0.051 0.000 1.069 61 N CA -0.152 52.893 53.050 -0.008 0.000 0.947 61 N CB 0.685 39.166 38.487 -0.011 0.000 1.111 61 N HN 0.780 nan 8.380 nan 0.000 0.497 62 N N 3.022 121.654 118.700 -0.113 0.000 2.268 62 N HA 0.166 4.898 4.740 -0.014 0.000 0.204 62 N C 1.070 176.478 175.510 -0.170 0.000 1.124 62 N CA 0.295 53.237 53.050 -0.180 0.000 0.838 62 N CB 0.198 38.503 38.487 -0.304 0.000 0.994 62 N HN 0.642 nan 8.380 nan 0.000 0.489 63 G N 0.587 109.353 108.800 -0.056 0.000 2.234 63 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.235 63 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.235 63 G C 0.698 175.752 174.900 0.257 0.000 0.997 63 G CA 0.478 45.622 45.100 0.074 0.000 0.623 63 G HN 0.701 nan 8.290 nan 0.000 0.514 64 H N -0.768 118.423 119.070 0.202 0.000 3.241 64 H HA 0.723 5.282 4.556 0.004 0.000 0.260 64 H C 0.786 176.281 175.328 0.279 0.000 1.084 64 H CA 0.971 57.234 56.048 0.359 0.000 1.203 64 H CB 0.352 30.340 29.762 0.378 0.000 1.524 64 H HN 1.574 nan 8.280 nan 0.000 0.521 65 A N 1.029 123.880 122.820 0.052 0.000 2.375 65 A HA 0.438 4.750 4.320 -0.014 0.000 0.299 65 A C -2.039 175.586 177.584 0.069 0.000 1.044 65 A CA -0.588 51.482 52.037 0.055 0.000 0.585 65 A CB 0.106 19.100 19.000 -0.011 0.000 1.438 65 A HN 0.233 nan 8.150 nan 0.000 0.574 66 F N 0.066 120.077 119.950 0.102 0.000 2.520 66 F HA 0.850 5.357 4.527 -0.035 0.000 0.322 66 F C -0.674 175.105 175.800 -0.034 0.000 1.103 66 F CA -1.327 56.647 58.000 -0.043 0.000 0.926 66 F CB 1.379 40.300 39.000 -0.133 0.000 1.154 66 F HN 0.285 nan 8.300 nan 0.000 0.453 67 N N 2.349 121.071 118.700 0.035 0.000 2.408 67 N HA 0.419 5.151 4.740 -0.014 0.000 0.280 67 N C -1.196 174.209 175.510 -0.174 0.000 1.002 67 N CA -0.660 52.348 53.050 -0.069 0.000 0.907 67 N CB 2.269 40.708 38.487 -0.081 0.000 1.161 67 N HN 0.555 nan 8.380 nan 0.000 0.488 68 V N 2.602 122.264 119.914 -0.420 0.000 2.372 68 V HA 0.148 4.260 4.120 -0.014 0.000 0.261 68 V C 0.436 176.300 176.094 -0.384 0.000 1.055 68 V CA -0.429 61.518 62.300 -0.589 0.000 0.930 68 V CB -0.123 30.989 31.823 -1.184 0.000 1.031 68 V HN 0.526 nan 8.190 nan 0.000 0.479 69 E N 4.176 124.211 120.200 -0.274 0.000 2.277 69 E HA 0.582 4.924 4.350 -0.014 0.000 0.274 69 E C -1.158 175.287 176.600 -0.258 0.000 1.022 69 E CA -0.307 56.019 56.400 -0.123 0.000 0.853 69 E CB 1.382 31.027 29.700 -0.092 0.000 1.086 69 E HN 0.493 nan 8.360 nan 0.000 0.397 70 F N 0.537 120.477 119.950 -0.016 0.000 2.561 70 F HA 0.166 4.685 4.527 -0.013 0.000 0.321 70 F C 0.205 176.028 175.800 0.038 0.000 1.065 70 F CA -1.209 56.803 58.000 0.020 0.000 0.934 70 F CB 1.251 40.261 39.000 0.015 0.000 1.215 70 F HN 0.309 nan 8.300 nan 0.000 0.471 71 D N 1.552 122.076 120.400 0.207 0.000 2.346 71 D HA 0.062 4.694 4.640 -0.014 0.000 0.260 71 D C -0.038 176.380 176.300 0.196 0.000 1.252 71 D CA -0.006 54.090 54.000 0.160 0.000 0.895 71 D CB 0.312 41.180 40.800 0.113 0.000 1.097 71 D HN 0.511 nan 8.370 nan 0.000 0.489 72 D N 1.163 121.696 120.400 0.221 0.000 2.559 72 D HA -0.034 4.598 4.640 -0.014 0.000 0.234 72 D C 0.620 177.096 176.300 0.293 0.000 1.226 72 D CA -0.239 53.923 54.000 0.269 0.000 0.830 72 D CB -0.385 40.687 40.800 0.454 0.000 1.028 72 D HN 0.199 nan 8.370 nan 0.000 0.492 73 S N -1.223 114.596 115.700 0.198 0.000 2.593 73 S HA 0.099 4.561 4.470 -0.014 0.000 0.217 73 S C 0.644 175.323 174.600 0.131 0.000 0.966 73 S CA -0.156 58.148 58.200 0.173 0.000 0.914 73 S CB 0.052 63.324 63.200 0.119 0.000 0.776 73 S HN 0.274 nan 8.310 nan 0.000 0.523 74 Q N -0.004 119.861 119.800 0.107 0.000 2.565 74 Q HA 0.334 4.666 4.340 -0.014 0.000 0.294 74 Q C -1.804 174.214 176.000 0.031 0.000 1.005 74 Q CA -0.880 54.962 55.803 0.064 0.000 0.771 74 Q CB 1.023 29.794 28.738 0.054 0.000 1.486 74 Q HN 0.133 nan 8.270 nan 0.000 0.422 75 D N 1.711 122.113 120.400 0.005 0.000 2.416 75 D HA 0.097 4.729 4.640 -0.014 0.000 0.240 75 D C 0.059 176.362 176.300 0.004 0.000 1.250 75 D CA 0.552 54.540 54.000 -0.021 0.000 0.967 75 D CB 0.665 41.443 40.800 -0.038 0.000 1.059 75 D HN 0.352 nan 8.370 nan 0.000 0.512 76 K N 0.501 120.913 120.400 0.020 0.000 2.494 76 K HA 0.208 4.520 4.320 -0.014 0.000 0.201 76 K C 0.342 176.980 176.600 0.064 0.000 1.338 76 K CA -0.137 56.177 56.287 0.046 0.000 0.935 76 K CB 0.862 33.401 32.500 0.065 0.000 1.514 76 K HN 0.143 nan 8.250 nan 0.000 0.490 77 A N 2.630 125.488 122.820 0.063 0.000 2.277 77 A HA 0.528 4.840 4.320 -0.014 0.000 0.318 77 A C -0.403 177.279 177.584 0.163 0.000 1.339 77 A CA -0.556 51.562 52.037 0.135 0.000 0.875 77 A CB 0.452 19.401 19.000 -0.084 0.000 1.158 77 A HN 0.075 nan 8.150 nan 0.000 0.514 78 V N 1.003 121.021 119.914 0.173 0.000 2.823 78 V HA 0.881 4.992 4.120 -0.014 0.000 0.312 78 V C -1.035 175.060 176.094 0.001 0.000 1.072 78 V CA -1.026 61.328 62.300 0.090 0.000 0.937 78 V CB 1.658 33.476 31.823 -0.008 0.000 1.013 78 V HN 0.843 nan 8.190 nan 0.000 0.430 79 L N 3.436 124.608 121.223 -0.086 0.000 2.333 79 L HA 0.815 5.147 4.340 -0.014 0.000 0.280 79 L C -0.259 176.500 176.870 -0.185 0.000 1.004 79 L CA 0.118 54.781 54.840 -0.295 0.000 0.820 79 L CB 1.295 42.916 42.059 -0.730 0.000 1.247 79 L HN 0.966 nan 8.230 nan 0.000 0.416 80 K N 2.758 123.049 120.400 -0.182 0.000 2.469 80 K HA 0.850 5.162 4.320 -0.014 0.000 0.268 80 K C -0.297 176.221 176.600 -0.136 0.000 1.027 80 K CA -0.575 55.647 56.287 -0.108 0.000 0.893 80 K CB 1.812 34.272 32.500 -0.067 0.000 1.460 80 K HN 0.887 nan 8.250 nan 0.000 0.449 81 G N 0.118 108.865 108.800 -0.088 0.000 2.598 81 G HA2 0.057 4.009 3.960 -0.014 0.000 0.244 81 G HA3 0.057 4.009 3.960 -0.014 0.000 0.244 81 G C 0.499 175.339 174.900 -0.100 0.000 1.302 81 G CA 0.062 45.117 45.100 -0.074 0.000 0.903 81 G HN 1.344 nan 8.290 nan 0.000 0.575 82 G N -0.823 107.951 108.800 -0.045 0.000 2.583 82 G HA2 -0.064 3.887 3.960 -0.014 0.000 0.292 82 G HA3 -0.064 3.887 3.960 -0.014 0.000 0.292 82 G C -0.389 174.524 174.900 0.021 0.000 1.203 82 G CA 1.705 46.802 45.100 -0.005 0.000 0.987 82 G HN 1.585 nan 8.290 nan 0.000 0.554 83 P HA 0.255 nan 4.420 nan 0.000 0.255 83 P C 0.612 177.889 177.300 -0.038 0.000 1.248 83 P CA 0.247 63.352 63.100 0.010 0.000 0.807 83 P CB 0.004 31.727 31.700 0.039 0.000 1.150 84 L N 0.427 121.596 121.223 -0.091 0.000 2.350 84 L HA 0.382 4.713 4.340 -0.014 0.000 0.275 84 L C 0.289 177.174 176.870 0.026 0.000 1.099 84 L CA -0.410 54.390 54.840 -0.067 0.000 0.808 84 L CB 0.406 42.350 42.059 -0.192 0.000 1.149 84 L HN -0.262 nan 8.230 nan 0.000 0.442 85 D N 1.940 122.399 120.400 0.097 0.000 2.256 85 D HA 0.592 5.224 4.640 -0.014 0.000 0.240 85 D C 0.452 176.812 176.300 0.100 0.000 1.062 85 D CA 0.497 54.539 54.000 0.071 0.000 0.832 85 D CB 1.917 42.748 40.800 0.051 0.000 1.135 85 D HN 0.771 nan 8.370 nan 0.000 0.484 86 G N 1.913 110.736 108.800 0.038 0.000 2.545 86 G HA2 -0.129 3.823 3.960 -0.014 0.000 0.216 86 G HA3 -0.129 3.823 3.960 -0.014 0.000 0.216 86 G C -0.645 174.266 174.900 0.019 0.000 1.314 86 G CA -0.667 44.421 45.100 -0.020 0.000 0.906 86 G HN 0.522 nan 8.290 nan 0.000 0.563 87 T N 0.575 115.076 114.554 -0.089 0.000 2.848 87 T HA 0.639 4.981 4.350 -0.014 0.000 0.285 87 T C -1.423 173.172 174.700 -0.176 0.000 0.995 87 T CA -0.140 61.925 62.100 -0.058 0.000 0.970 87 T CB 1.301 70.102 68.868 -0.112 0.000 0.976 87 T HN 0.545 nan 8.240 nan 0.000 0.441 88 Y N 1.859 122.049 120.300 -0.183 0.000 2.364 88 Y HA 0.527 5.068 4.550 -0.015 0.000 0.340 88 Y C 0.748 176.523 175.900 -0.208 0.000 0.975 88 Y CA -1.149 56.834 58.100 -0.196 0.000 1.089 88 Y CB 1.319 39.701 38.460 -0.130 0.000 1.192 88 Y HN 0.321 nan 8.280 nan 0.000 0.454 89 R N 2.642 122.939 120.500 -0.339 0.000 2.312 89 R HA 0.411 4.743 4.340 -0.014 0.000 0.311 89 R C -1.026 175.166 176.300 -0.181 0.000 1.004 89 R CA -1.192 54.688 56.100 -0.367 0.000 0.902 89 R CB 1.463 31.294 30.300 -0.783 0.000 1.073 89 R HN 0.533 nan 8.270 nan 0.000 0.457 90 L N 4.156 125.347 121.223 -0.054 0.000 2.410 90 L HA 0.093 4.425 4.340 -0.014 0.000 0.273 90 L C 0.595 177.402 176.870 -0.105 0.000 1.144 90 L CA 0.782 55.451 54.840 -0.285 0.000 0.863 90 L CB 0.480 42.240 42.059 -0.499 0.000 1.140 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.531 123.103 120.570 0.004 0.000 3.883 91 I HA 0.187 4.348 4.170 -0.014 0.000 0.305 91 I C -0.383 175.827 176.117 0.154 0.000 1.247 91 I CA 0.067 61.473 61.300 0.177 0.000 1.350 91 I CB 0.266 38.431 38.000 0.274 0.000 1.194 91 I HN 0.899 nan 8.210 nan 0.000 0.441 92 Q N 0.494 120.346 119.800 0.087 0.000 2.776 92 Q HA 0.370 4.702 4.340 -0.014 0.000 0.289 92 Q C -1.293 174.799 176.000 0.153 0.000 0.912 92 Q CA -0.803 55.092 55.803 0.153 0.000 0.789 92 Q CB 1.142 29.908 28.738 0.047 0.000 1.498 92 Q HN 0.158 nan 8.270 nan 0.000 0.408 93 F N -1.114 118.916 119.950 0.133 0.000 2.599 93 F HA 0.942 5.466 4.527 -0.006 0.000 0.311 93 F C -0.883 174.881 175.800 -0.061 0.000 1.076 93 F CA -0.582 57.393 58.000 -0.042 0.000 0.937 93 F CB 1.959 40.897 39.000 -0.102 0.000 1.282 93 F HN 0.892 nan 8.300 nan 0.000 0.460 94 H N -0.461 118.644 119.070 0.058 0.000 2.960 94 H HA 0.641 5.193 4.556 -0.008 0.000 0.323 94 H C -2.289 172.806 175.328 -0.388 0.000 1.326 94 H CA -1.164 54.769 56.048 -0.193 0.000 1.124 94 H CB 1.724 31.382 29.762 -0.173 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.536 95 F N -0.209 119.633 119.950 -0.181 0.000 2.611 95 F HA 0.470 4.984 4.527 -0.021 0.000 0.324 95 F C 0.044 175.859 175.800 0.026 0.000 1.061 95 F CA -0.717 57.275 58.000 -0.013 0.000 0.954 95 F CB 1.802 40.971 39.000 0.282 0.000 1.301 95 F HN 0.415 nan 8.300 nan 0.000 0.482 96 H N 0.332 119.749 119.070 0.578 0.000 2.547 96 H HA 0.366 4.914 4.556 -0.014 0.000 0.342 96 H C -1.393 174.262 175.328 0.545 0.000 1.048 96 H CA -0.961 55.316 56.048 0.382 0.000 1.204 96 H CB 1.731 31.663 29.762 0.283 0.000 1.493 96 H HN 0.820 nan 8.280 nan 0.000 0.511 97 W N 1.668 123.221 121.300 0.422 0.000 3.047 97 W HA 0.702 5.343 4.660 -0.031 0.000 0.341 97 W C -0.647 176.076 176.519 0.340 0.000 1.225 97 W CA -1.382 56.156 57.345 0.322 0.000 1.150 97 W CB 0.530 30.182 29.460 0.320 0.000 1.470 97 W HN 0.678 nan 8.180 nan 0.000 0.578 98 G N -0.246 108.826 108.800 0.453 0.000 2.705 98 G HA2 0.423 4.374 3.960 -0.014 0.000 0.299 98 G HA3 0.423 4.374 3.960 -0.014 0.000 0.299 98 G C 0.194 175.318 174.900 0.373 0.000 1.315 98 G CA -0.428 44.898 45.100 0.378 0.000 1.045 98 G HN 0.922 nan 8.290 nan 0.000 0.517 99 S N -1.532 114.345 115.700 0.296 0.000 2.528 99 S HA 0.319 4.781 4.470 -0.014 0.000 0.219 99 S C 0.535 175.241 174.600 0.177 0.000 0.985 99 S CA 0.020 58.360 58.200 0.233 0.000 0.914 99 S CB -0.340 62.977 63.200 0.196 0.000 0.776 99 S HN 0.314 nan 8.310 nan 0.000 0.526 100 L N 0.554 121.876 121.223 0.164 0.000 2.424 100 L HA 0.481 4.813 4.340 -0.014 0.000 0.258 100 L C -0.252 176.669 176.870 0.085 0.000 0.995 100 L CA -0.897 54.006 54.840 0.105 0.000 0.821 100 L CB 1.641 43.752 42.059 0.088 0.000 1.383 100 L HN -0.210 nan 8.230 nan 0.000 0.410 101 D N 1.354 121.785 120.400 0.051 0.000 2.263 101 D HA -0.091 4.541 4.640 -0.014 0.000 0.208 101 D C 1.780 178.083 176.300 0.005 0.000 0.971 101 D CA 1.399 55.418 54.000 0.031 0.000 0.867 101 D CB 0.100 40.908 40.800 0.014 0.000 0.929 101 D HN 0.832 nan 8.370 nan 0.000 0.492 102 G N -0.086 108.711 108.800 -0.006 0.000 2.848 102 G HA2 -0.062 3.890 3.960 -0.014 0.000 0.208 102 G HA3 -0.062 3.890 3.960 -0.014 0.000 0.208 102 G C 0.516 175.363 174.900 -0.090 0.000 1.152 102 G CA 0.138 45.209 45.100 -0.047 0.000 0.789 102 G HN 0.382 nan 8.290 nan 0.000 0.531 103 Q N -3.543 116.206 119.800 -0.085 0.000 2.590 103 Q HA 0.604 4.936 4.340 -0.014 0.000 0.295 103 Q C 0.120 175.974 176.000 -0.244 0.000 0.973 103 Q CA -0.514 55.141 55.803 -0.245 0.000 0.768 103 Q CB 1.489 30.119 28.738 -0.181 0.000 1.479 103 Q HN 0.376 nan 8.270 nan 0.000 0.419 104 G N 0.485 108.875 108.800 -0.682 0.000 3.211 104 G HA2 -0.172 3.780 3.960 -0.014 0.000 0.202 104 G HA3 -0.172 3.780 3.960 -0.014 0.000 0.202 104 G C 0.076 174.813 174.900 -0.272 0.000 1.035 104 G CA 0.074 44.928 45.100 -0.411 0.000 0.846 104 G HN 1.133 nan 8.290 nan 0.000 0.464 105 S N 0.508 116.102 115.700 -0.178 0.000 2.603 105 S HA 0.596 5.058 4.470 -0.014 0.000 0.268 105 S C 0.845 175.468 174.600 0.038 0.000 1.317 105 S CA 0.654 58.933 58.200 0.132 0.000 1.012 105 S CB 2.067 65.514 63.200 0.411 0.000 0.926 105 S HN 0.388 nan 8.310 nan 0.000 0.539 106 E N 0.768 121.104 120.200 0.227 0.000 2.079 106 E HA 0.040 4.382 4.350 -0.014 0.000 0.191 106 E C -0.093 176.537 176.600 0.050 0.000 0.961 106 E CA 0.460 56.949 56.400 0.147 0.000 0.823 106 E CB -0.185 29.575 29.700 0.101 0.000 0.789 106 E HN 0.778 nan 8.360 nan 0.000 0.459 107 H N 0.674 119.886 119.070 0.237 0.000 2.615 107 H HA 0.140 4.688 4.556 -0.014 0.000 0.363 107 H C 0.089 175.588 175.328 0.285 0.000 1.148 107 H CA 0.458 56.641 56.048 0.224 0.000 1.401 107 H CB 0.948 30.882 29.762 0.286 0.000 1.461 107 H HN 0.034 nan 8.280 nan 0.000 0.588 108 T N -1.148 113.534 114.554 0.212 0.000 2.916 108 T HA 0.619 4.960 4.350 -0.014 0.000 0.292 108 T C -0.880 173.793 174.700 -0.044 0.000 1.055 108 T CA -1.021 61.095 62.100 0.028 0.000 1.009 108 T CB 1.241 70.077 68.868 -0.054 0.000 1.118 108 T HN 0.272 nan 8.240 nan 0.000 0.497 109 V N 2.298 122.123 119.914 -0.148 0.000 2.376 109 V HA 0.355 4.467 4.120 -0.014 0.000 0.287 109 V C -0.525 175.479 176.094 -0.151 0.000 1.015 109 V CA -0.667 61.523 62.300 -0.184 0.000 0.834 109 V CB 0.740 32.489 31.823 -0.123 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.844 125.159 120.400 -0.141 0.000 2.708 110 D HA -0.178 4.454 4.640 -0.014 0.000 0.236 110 D C 1.042 177.290 176.300 -0.087 0.000 1.146 110 D CA 0.907 54.856 54.000 -0.086 0.000 0.662 110 D CB -0.440 40.335 40.800 -0.043 0.000 1.059 110 D HN 0.803 nan 8.370 nan 0.000 0.428 111 K N -2.686 117.654 120.400 -0.099 0.000 3.547 111 K HA -0.260 4.051 4.320 -0.014 0.000 0.309 111 K C 0.556 177.077 176.600 -0.131 0.000 1.324 111 K CA 1.361 57.591 56.287 -0.095 0.000 0.988 111 K CB -1.437 31.021 32.500 -0.070 0.000 1.261 111 K HN 0.623 nan 8.250 nan 0.000 0.444 112 K N 2.328 122.621 120.400 -0.178 0.000 2.322 112 K HA 0.142 4.453 4.320 -0.014 0.000 0.283 112 K C -0.483 175.919 176.600 -0.330 0.000 1.042 112 K CA 0.064 56.187 56.287 -0.273 0.000 0.958 112 K CB 0.522 32.807 32.500 -0.358 0.000 0.984 112 K HN -0.022 nan 8.250 nan 0.000 0.473 113 K N 3.564 123.769 120.400 -0.326 0.000 2.185 113 K HA 0.195 4.507 4.320 -0.014 0.000 0.269 113 K C -0.953 175.444 176.600 -0.339 0.000 0.987 113 K CA -0.636 55.475 56.287 -0.293 0.000 0.865 113 K CB 0.964 33.283 32.500 -0.301 0.000 1.090 113 K HN 0.398 nan 8.250 nan 0.000 0.450 114 Y N 0.080 120.274 120.300 -0.176 0.000 2.392 114 Y HA 0.164 4.705 4.550 -0.014 0.000 0.323 114 Y C 1.455 177.335 175.900 -0.033 0.000 1.291 114 Y CA -0.066 57.984 58.100 -0.083 0.000 1.345 114 Y CB 1.097 39.555 38.460 -0.004 0.000 1.320 114 Y HN 0.746 nan 8.280 nan 0.000 0.518 115 A N 0.978 123.916 122.820 0.196 0.000 2.015 115 A HA 0.328 4.640 4.320 -0.014 0.000 0.219 115 A C 0.789 178.493 177.584 0.200 0.000 1.163 115 A CA 1.675 53.791 52.037 0.132 0.000 0.646 115 A CB -0.550 18.509 19.000 0.098 0.000 0.806 115 A HN 0.759 nan 8.150 nan 0.000 0.448 116 A N -1.845 121.143 122.820 0.280 0.000 2.564 116 A HA 0.665 4.977 4.320 -0.014 0.000 0.291 116 A C -1.046 176.780 177.584 0.403 0.000 1.102 116 A CA -0.213 52.050 52.037 0.375 0.000 0.660 116 A CB 0.705 19.939 19.000 0.390 0.000 1.283 116 A HN 0.218 nan 8.150 nan 0.000 0.430 117 E N -0.056 120.395 120.200 0.419 0.000 2.291 117 E HA 0.500 4.842 4.350 -0.014 0.000 0.276 117 E C -2.032 174.631 176.600 0.104 0.000 0.896 117 E CA -0.634 55.923 56.400 0.261 0.000 0.774 117 E CB 1.773 31.621 29.700 0.247 0.000 1.227 117 E HN 0.781 nan 8.360 nan 0.000 0.413 118 L N 4.532 125.749 121.223 -0.009 0.000 2.289 118 L HA 0.435 4.767 4.340 -0.014 0.000 0.285 118 L C -1.462 175.291 176.870 -0.195 0.000 1.049 118 L CA -0.053 54.577 54.840 -0.349 0.000 0.804 118 L CB 0.982 42.828 42.059 -0.354 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.566 124.415 119.070 -0.368 0.000 2.708 119 H HA 0.451 4.998 4.556 -0.015 0.000 0.320 119 H C -1.063 174.121 175.328 -0.239 0.000 0.991 119 H CA -0.827 55.087 56.048 -0.223 0.000 1.243 119 H CB 1.376 31.003 29.762 -0.225 0.000 1.446 119 H HN 0.499 nan 8.280 nan 0.000 0.502 120 L N 4.699 125.942 121.223 0.033 0.000 2.264 120 L HA 0.244 4.576 4.340 -0.014 0.000 0.287 120 L C -0.382 176.454 176.870 -0.056 0.000 1.039 120 L CA -0.679 54.160 54.840 -0.002 0.000 0.829 120 L CB 1.043 43.151 42.059 0.081 0.000 1.211 120 L HN 0.367 nan 8.230 nan 0.000 0.427 121 V N 2.930 122.784 119.914 -0.099 0.000 2.432 121 V HA 0.293 4.404 4.120 -0.014 0.000 0.275 121 V C -0.396 175.615 176.094 -0.138 0.000 1.043 121 V CA -0.548 61.751 62.300 -0.002 0.000 0.925 121 V CB 0.629 32.552 31.823 0.167 0.000 0.985 121 V HN 0.615 nan 8.190 nan 0.000 0.466 122 H N 3.586 122.746 119.070 0.150 0.000 2.637 122 H HA 0.624 5.173 4.556 -0.011 0.000 0.363 122 H C -0.659 174.893 175.328 0.374 0.000 1.131 122 H CA -0.707 55.449 56.048 0.180 0.000 1.183 122 H CB 1.471 31.286 29.762 0.088 0.000 1.637 122 H HN 0.780 nan 8.280 nan 0.000 0.531 123 W N 1.142 122.676 121.300 0.391 0.000 2.689 123 W HA 0.442 5.094 4.660 -0.014 0.000 0.340 123 W C -0.627 175.925 176.519 0.054 0.000 1.060 123 W CA -0.920 56.598 57.345 0.288 0.000 1.218 123 W CB 0.901 30.524 29.460 0.272 0.000 1.410 123 W HN 0.442 nan 8.180 nan 0.000 0.528 124 N N 2.961 121.673 118.700 0.020 0.000 2.431 124 N HA 0.006 4.738 4.740 -0.014 0.000 0.265 124 N C 0.630 176.051 175.510 -0.148 0.000 1.184 124 N CA 0.482 53.175 53.050 -0.595 0.000 0.943 124 N CB 0.879 39.044 38.487 -0.537 0.000 1.080 124 N HN 0.529 nan 8.380 nan 0.000 0.477 128 Y N 1.892 122.243 120.300 0.086 0.000 2.468 128 Y HA 0.346 4.888 4.550 -0.014 0.000 0.268 128 Y C 1.815 177.759 175.900 0.073 0.000 1.177 128 Y CA 0.506 58.644 58.100 0.064 0.000 1.265 128 Y CB 0.909 39.388 38.460 0.032 0.000 1.103 128 Y HN 0.472 nan 8.280 nan 0.000 0.522 129 G N 0.672 109.639 108.800 0.279 0.000 2.609 129 G HA2 -0.366 3.586 3.960 -0.014 0.000 0.235 129 G HA3 -0.366 3.586 3.960 -0.014 0.000 0.235 129 G C 0.037 174.931 174.900 -0.010 0.000 1.177 129 G CA 0.942 46.165 45.100 0.204 0.000 0.707 129 G HN 0.491 nan 8.290 nan 0.000 0.513 130 D N -1.904 118.304 120.400 -0.321 0.000 2.615 130 D HA 0.540 5.172 4.640 -0.014 0.000 0.267 130 D C 0.559 176.324 176.300 -0.891 0.000 1.236 130 D CA -0.336 53.133 54.000 -0.884 0.000 0.839 130 D CB -0.072 40.479 40.800 -0.414 0.000 1.380 130 D HN 0.259 nan 8.370 nan 0.000 0.433 131 F N 0.989 120.219 119.950 -1.200 0.000 2.134 131 F HA 0.080 4.602 4.527 -0.009 0.000 0.299 131 F C 2.176 177.789 175.800 -0.312 0.000 1.097 131 F CA 2.545 60.119 58.000 -0.710 0.000 1.264 131 F CB -0.409 38.267 39.000 -0.540 0.000 1.001 131 F HN 0.521 nan 8.300 nan 0.000 0.479 132 G N 0.344 109.041 108.800 -0.171 0.000 2.442 132 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.219 132 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.219 132 G C 1.744 176.509 174.900 -0.225 0.000 1.141 132 G CA 0.801 45.807 45.100 -0.156 0.000 0.763 132 G HN 0.200 nan 8.290 nan 0.000 0.554 133 K N 0.767 121.040 120.400 -0.211 0.000 2.116 133 K HA 0.222 4.534 4.320 -0.014 0.000 0.203 133 K C 2.861 179.300 176.600 -0.269 0.000 1.052 133 K CA 0.952 57.129 56.287 -0.183 0.000 0.952 133 K CB -0.742 31.704 32.500 -0.090 0.000 0.729 133 K HN 0.241 nan 8.250 nan 0.000 0.446 134 A N 1.694 124.365 122.820 -0.248 0.000 1.908 134 A HA -0.141 4.171 4.320 -0.014 0.000 0.218 134 A C 2.257 179.638 177.584 -0.337 0.000 1.181 134 A CA 2.046 53.951 52.037 -0.220 0.000 0.627 134 A CB -0.897 18.127 19.000 0.039 0.000 0.818 134 A HN 0.154 nan 8.150 nan 0.000 0.445 135 V N -2.553 117.090 119.914 -0.452 0.000 3.241 135 V HA -0.170 3.941 4.120 -0.014 0.000 0.269 135 V C 1.511 177.451 176.094 -0.256 0.000 1.151 135 V CA 1.932 64.001 62.300 -0.385 0.000 1.158 135 V CB -1.087 30.444 31.823 -0.487 0.000 0.764 135 V HN 0.640 nan 8.190 nan 0.000 0.508 136 Q N 0.019 119.657 119.800 -0.270 0.000 2.320 136 Q HA 0.211 4.543 4.340 -0.014 0.000 0.201 136 Q C -0.037 175.817 176.000 -0.243 0.000 0.910 136 Q CA 0.037 55.714 55.803 -0.211 0.000 0.946 136 Q CB 0.319 28.945 28.738 -0.186 0.000 1.062 136 Q HN 0.651 nan 8.270 nan 0.000 0.503 137 Q N -0.017 119.589 119.800 -0.324 0.000 2.345 137 Q HA 0.235 4.567 4.340 -0.014 0.000 0.268 137 Q C -1.990 173.920 176.000 -0.150 0.000 1.054 137 Q CA -2.371 53.230 55.803 -0.336 0.000 0.835 137 Q CB 1.128 29.390 28.738 -0.795 0.000 1.339 137 Q HN -0.120 nan 8.270 nan 0.000 0.447 138 P HA -0.094 nan 4.420 nan 0.000 0.223 138 P C 0.045 177.375 177.300 0.050 0.000 1.151 138 P CA 1.171 64.273 63.100 0.003 0.000 0.787 138 P CB 0.371 32.085 31.700 0.024 0.000 0.788 139 D N -1.629 118.833 120.400 0.103 0.000 2.788 139 D HA 0.159 4.791 4.640 -0.014 0.000 0.289 139 D C 1.433 177.926 176.300 0.322 0.000 1.340 139 D CA -0.556 53.566 54.000 0.203 0.000 0.831 139 D CB -0.837 40.100 40.800 0.229 0.000 1.103 139 D HN -0.012 nan 8.370 nan 0.000 0.476 140 G N 0.157 109.066 108.800 0.182 0.000 2.430 140 G HA2 0.151 4.102 3.960 -0.014 0.000 0.216 140 G HA3 0.151 4.102 3.960 -0.014 0.000 0.216 140 G C 0.624 175.708 174.900 0.306 0.000 1.146 140 G CA 0.291 45.510 45.100 0.198 0.000 0.793 140 G HN 0.293 nan 8.290 nan 0.000 0.537 141 L N -0.407 120.971 121.223 0.259 0.000 2.333 141 L HA 0.756 5.088 4.340 -0.014 0.000 0.263 141 L C -0.711 176.213 176.870 0.090 0.000 1.014 141 L CA -1.190 53.814 54.840 0.272 0.000 0.820 141 L CB 2.475 44.592 42.059 0.096 0.000 1.352 141 L HN 0.013 nan 8.230 nan 0.000 0.421 142 A N 1.746 124.547 122.820 -0.032 0.000 2.357 142 A HA 0.733 5.045 4.320 -0.014 0.000 0.295 142 A C -1.146 176.286 177.584 -0.254 0.000 1.121 142 A CA -0.426 51.361 52.037 -0.418 0.000 0.742 142 A CB 1.492 19.932 19.000 -0.933 0.000 1.181 142 A HN 0.331 nan 8.150 nan 0.000 0.454 143 V N 3.339 122.949 119.914 -0.506 0.000 2.409 143 V HA 0.397 4.508 4.120 -0.014 0.000 0.291 143 V C -0.516 175.378 176.094 -0.332 0.000 1.020 143 V CA -0.545 61.467 62.300 -0.480 0.000 0.848 143 V CB 1.415 32.569 31.823 -1.116 0.000 0.990 143 V HN 0.812 nan 8.190 nan 0.000 0.430 144 L N 5.222 126.408 121.223 -0.063 0.000 2.260 144 L HA 0.781 5.113 4.340 -0.014 0.000 0.289 144 L C 0.578 177.508 176.870 0.101 0.000 1.057 144 L CA 0.393 55.229 54.840 -0.007 0.000 0.811 144 L CB 0.719 42.794 42.059 0.027 0.000 1.184 144 L HN 0.709 nan 8.230 nan 0.000 0.429 145 G N 6.395 115.292 108.800 0.160 0.000 2.343 145 G HA2 0.638 4.590 3.960 -0.014 0.000 0.319 145 G HA3 0.638 4.590 3.960 -0.014 0.000 0.319 145 G C -0.907 173.953 174.900 -0.066 0.000 1.126 145 G CA -0.445 44.786 45.100 0.220 0.000 0.889 145 G HN 0.600 nan 8.290 nan 0.000 0.457 146 I N 1.606 122.109 120.570 -0.110 0.000 2.499 146 I HA 0.305 4.467 4.170 -0.014 0.000 0.288 146 I C -0.806 175.196 176.117 -0.190 0.000 1.048 146 I CA -0.666 60.532 61.300 -0.171 0.000 1.062 146 I CB 2.087 40.056 38.000 -0.051 0.000 1.238 146 I HN 0.250 nan 8.210 nan 0.000 0.426 147 F N 5.835 125.746 119.950 -0.066 0.000 2.418 147 F HA 0.392 4.911 4.527 -0.014 0.000 0.341 147 F C -0.031 175.688 175.800 -0.134 0.000 1.120 147 F CA -0.335 57.535 58.000 -0.218 0.000 1.232 147 F CB 0.573 39.053 39.000 -0.866 0.000 1.175 147 F HN 0.154 nan 8.300 nan 0.000 0.569 148 L N 3.061 124.406 121.223 0.204 0.000 2.362 148 L HA 0.449 4.781 4.340 -0.014 0.000 0.275 148 L C -0.394 176.609 176.870 0.221 0.000 0.998 148 L CA -0.713 54.233 54.840 0.178 0.000 0.820 148 L CB 1.767 43.937 42.059 0.185 0.000 1.270 148 L HN 0.597 nan 8.230 nan 0.000 0.415 149 K N 1.954 122.464 120.400 0.183 0.000 2.267 149 K HA 0.816 5.128 4.320 -0.014 0.000 0.246 149 K C -1.228 175.423 176.600 0.086 0.000 0.954 149 K CA -0.915 55.491 56.287 0.198 0.000 0.824 149 K CB 2.111 34.758 32.500 0.244 0.000 1.167 149 K HN 0.166 nan 8.250 nan 0.000 0.431 150 V N 1.786 121.732 119.914 0.054 0.000 2.432 150 V HA 0.507 4.619 4.120 -0.014 0.000 0.275 150 V C 0.527 176.629 176.094 0.013 0.000 1.043 150 V CA 0.672 62.978 62.300 0.010 0.000 0.925 150 V CB 0.354 32.174 31.823 -0.006 0.000 0.985 150 V HN 1.121 nan 8.190 nan 0.000 0.466 151 G N 3.622 112.423 108.800 0.003 0.000 2.927 151 G HA2 0.167 4.119 3.960 -0.014 0.000 0.111 151 G HA3 0.167 4.119 3.960 -0.014 0.000 0.111 151 G C -0.209 174.690 174.900 -0.001 0.000 1.198 151 G CA -0.092 45.011 45.100 0.006 0.000 1.382 151 G HN 0.541 nan 8.290 nan 0.000 0.663 152 S N 0.892 116.596 115.700 0.005 0.000 2.585 152 S HA 0.595 5.057 4.470 -0.014 0.000 0.273 152 S C 0.684 175.284 174.600 0.000 0.000 1.339 152 S CA 0.234 58.436 58.200 0.003 0.000 1.028 152 S CB 1.251 64.456 63.200 0.009 0.000 0.906 152 S HN 1.188 nan 8.310 nan 0.000 0.528 153 A N 1.783 124.602 122.820 -0.001 0.000 2.386 153 A HA 0.448 4.760 4.320 -0.014 0.000 0.248 153 A C 0.145 177.738 177.584 0.014 0.000 1.082 153 A CA -0.246 51.789 52.037 -0.003 0.000 0.789 153 A CB 0.091 19.090 19.000 -0.002 0.000 1.025 153 A HN 0.563 nan 8.150 nan 0.000 0.490 154 K N 2.452 122.866 120.400 0.023 0.000 2.299 154 K HA 0.441 4.752 4.320 -0.014 0.000 0.268 154 K C -2.280 174.361 176.600 0.069 0.000 1.075 154 K CA -2.253 54.065 56.287 0.051 0.000 0.936 154 K CB 0.975 33.517 32.500 0.071 0.000 1.228 154 K HN 0.281 nan 8.250 nan 0.000 0.454 155 P HA -0.152 nan 4.420 nan 0.000 0.216 155 P C 0.888 178.253 177.300 0.108 0.000 1.154 155 P CA 1.323 64.464 63.100 0.068 0.000 0.865 155 P CB 0.246 31.974 31.700 0.046 0.000 0.789 156 G N -0.932 107.938 108.800 0.117 0.000 2.559 156 G HA2 -0.180 3.772 3.960 -0.014 0.000 0.216 156 G HA3 -0.180 3.772 3.960 -0.014 0.000 0.216 156 G C 1.276 176.385 174.900 0.348 0.000 1.126 156 G CA 0.199 45.399 45.100 0.165 0.000 0.778 156 G HN 0.251 nan 8.290 nan 0.000 0.543 157 L N -0.507 120.892 121.223 0.292 0.000 2.513 157 L HA 0.322 4.654 4.340 -0.014 0.000 0.222 157 L C 2.447 179.477 176.870 0.267 0.000 1.096 157 L CA 0.926 55.971 54.840 0.341 0.000 0.857 157 L CB 0.064 42.262 42.059 0.232 0.000 1.026 157 L HN 0.143 nan 8.230 nan 0.000 0.469 158 Q N 0.450 120.371 119.800 0.202 0.000 2.152 158 Q HA -0.241 4.091 4.340 -0.014 0.000 0.206 158 Q C 2.077 178.178 176.000 0.169 0.000 0.985 158 Q CA 1.902 57.791 55.803 0.142 0.000 0.863 158 Q CB -0.115 28.684 28.738 0.103 0.000 0.904 158 Q HN 0.471 nan 8.270 nan 0.000 0.422 159 K N -1.052 119.511 120.400 0.272 0.000 2.147 159 K HA -0.093 4.219 4.320 -0.014 0.000 0.205 159 K C 1.921 178.713 176.600 0.321 0.000 1.049 159 K CA 1.312 57.783 56.287 0.307 0.000 0.936 159 K CB -0.017 32.722 32.500 0.398 0.000 0.722 159 K HN 0.093 nan 8.250 nan 0.000 0.446 160 V N 0.734 120.787 119.914 0.232 0.000 2.358 160 V HA -0.189 3.923 4.120 -0.014 0.000 0.246 160 V C 2.206 178.173 176.094 -0.212 0.000 1.047 160 V CA 1.349 63.593 62.300 -0.094 0.000 1.035 160 V CB -0.187 31.616 31.823 -0.033 0.000 0.658 160 V HN 0.059 nan 8.190 nan 0.000 0.452 161 V N 0.076 119.959 119.914 -0.052 0.000 2.427 161 V HA -0.202 3.909 4.120 -0.014 0.000 0.248 161 V C 2.132 178.159 176.094 -0.113 0.000 1.051 161 V CA 1.907 64.156 62.300 -0.085 0.000 1.048 161 V CB -0.653 31.182 31.823 0.020 0.000 0.666 161 V HN 0.551 nan 8.190 nan 0.000 0.456 162 D N -0.380 119.993 120.400 -0.045 0.000 2.310 162 D HA -0.090 4.542 4.640 -0.014 0.000 0.212 162 D C 1.908 178.165 176.300 -0.071 0.000 0.965 162 D CA 0.953 54.929 54.000 -0.039 0.000 0.879 162 D CB 0.295 41.103 40.800 0.013 0.000 0.921 162 D HN 0.390 nan 8.370 nan 0.000 0.510 163 V N 0.461 120.300 119.914 -0.126 0.000 3.354 163 V HA -0.012 4.100 4.120 -0.014 0.000 0.258 163 V C 2.109 178.038 176.094 -0.275 0.000 1.159 163 V CA 0.351 62.551 62.300 -0.168 0.000 1.125 163 V CB -0.094 31.615 31.823 -0.190 0.000 0.774 163 V HN 0.108 nan 8.190 nan 0.000 0.464 164 L N -0.220 120.789 121.223 -0.357 0.000 2.187 164 L HA -0.166 4.166 4.340 -0.014 0.000 0.213 164 L C 2.214 178.937 176.870 -0.246 0.000 1.100 164 L CA 1.748 56.343 54.840 -0.408 0.000 0.765 164 L CB -0.762 41.010 42.059 -0.478 0.000 0.904 164 L HN 0.348 nan 8.230 nan 0.000 0.437 165 D N -0.259 120.039 120.400 -0.171 0.000 2.263 165 D HA -0.126 4.506 4.640 -0.014 0.000 0.208 165 D C 2.250 178.489 176.300 -0.102 0.000 0.971 165 D CA 1.645 55.577 54.000 -0.113 0.000 0.867 165 D CB 0.130 40.882 40.800 -0.080 0.000 0.929 165 D HN 0.417 nan 8.370 nan 0.000 0.492 166 S N 0.273 115.902 115.700 -0.118 0.000 2.528 166 S HA -0.002 4.459 4.470 -0.014 0.000 0.219 166 S C 1.451 175.986 174.600 -0.107 0.000 0.985 166 S CA -0.247 57.895 58.200 -0.097 0.000 0.914 166 S CB -0.325 62.824 63.200 -0.085 0.000 0.776 166 S HN 0.408 nan 8.310 nan 0.000 0.526 167 I N -2.213 118.271 120.570 -0.144 0.000 3.083 167 I HA 0.506 4.668 4.170 -0.014 0.000 0.336 167 I C 0.970 177.018 176.117 -0.115 0.000 1.497 167 I CA -0.754 60.467 61.300 -0.133 0.000 0.936 167 I CB 0.485 38.378 38.000 -0.178 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.766 122.112 120.400 -0.091 0.000 2.103 168 K HA -0.067 4.245 4.320 -0.014 0.000 0.207 168 K C 0.768 177.347 176.600 -0.035 0.000 1.048 168 K CA 1.940 58.188 56.287 -0.066 0.000 0.930 168 K CB 0.082 32.552 32.500 -0.050 0.000 0.716 168 K HN 0.713 nan 8.250 nan 0.000 0.444 169 T N -1.546 112.992 114.554 -0.027 0.000 2.940 169 T HA 0.235 4.577 4.350 -0.014 0.000 0.288 169 T C -0.600 174.097 174.700 -0.004 0.000 1.033 169 T CA -1.105 60.992 62.100 -0.005 0.000 1.033 169 T CB 1.841 70.709 68.868 -0.000 0.000 1.079 169 T HN 0.072 nan 8.240 nan 0.000 0.496 170 K N 0.217 120.626 120.400 0.015 0.000 2.491 170 K HA 0.273 4.585 4.320 -0.014 0.000 0.279 170 K C 1.402 177.995 176.600 -0.012 0.000 1.026 170 K CA 1.377 57.669 56.287 0.008 0.000 1.070 170 K CB -0.683 31.831 32.500 0.023 0.000 0.887 170 K HN 1.126 nan 8.250 nan 0.000 0.481 171 G N 3.072 111.856 108.800 -0.026 0.000 2.213 171 G HA2 -0.196 3.755 3.960 -0.014 0.000 0.236 171 G HA3 -0.196 3.755 3.960 -0.014 0.000 0.236 171 G C -0.319 174.559 174.900 -0.036 0.000 0.991 171 G CA -0.164 44.918 45.100 -0.030 0.000 0.629 171 G HN 0.537 nan 8.290 nan 0.000 0.517 172 K N 1.570 121.946 120.400 -0.040 0.000 2.249 172 K HA 0.604 4.916 4.320 -0.014 0.000 0.280 172 K C 0.474 177.034 176.600 -0.066 0.000 1.033 172 K CA 0.545 56.802 56.287 -0.050 0.000 0.946 172 K CB 1.491 33.959 32.500 -0.053 0.000 1.005 172 K HN 0.745 nan 8.250 nan 0.000 0.469 173 S N 0.176 115.837 115.700 -0.065 0.000 2.632 173 S HA 0.885 5.347 4.470 -0.014 0.000 0.289 173 S C -1.083 173.474 174.600 -0.073 0.000 1.115 173 S CA -0.962 57.192 58.200 -0.077 0.000 0.889 173 S CB 2.243 65.405 63.200 -0.064 0.000 1.116 173 S HN 0.580 nan 8.310 nan 0.000 0.486 174 A N 1.110 123.882 122.820 -0.079 0.000 2.520 174 A HA 0.663 4.975 4.320 -0.014 0.000 0.298 174 A C -1.393 176.186 177.584 -0.008 0.000 1.051 174 A CA -1.002 51.005 52.037 -0.049 0.000 0.690 174 A CB 0.622 19.582 19.000 -0.067 0.000 1.281 174 A HN 0.908 nan 8.150 nan 0.000 0.402 175 D N 0.290 120.699 120.400 0.015 0.000 2.525 175 D HA 0.290 4.922 4.640 -0.014 0.000 0.235 175 D C -0.776 175.608 176.300 0.139 0.000 1.137 175 D CA 0.994 55.017 54.000 0.039 0.000 0.868 175 D CB 0.242 41.051 40.800 0.015 0.000 1.180 175 D HN 0.327 nan 8.370 nan 0.000 0.465 176 F N 1.894 121.780 119.950 -0.107 0.000 2.872 176 F HA 0.190 4.715 4.527 -0.002 0.000 0.363 176 F C -0.431 175.310 175.800 -0.099 0.000 1.357 176 F CA -0.612 57.320 58.000 -0.114 0.000 1.174 176 F CB 0.501 39.392 39.000 -0.183 0.000 1.860 176 F HN 0.358 nan 8.300 nan 0.000 0.615 177 T N -1.230 113.207 114.554 -0.195 0.000 2.927 177 T HA 0.369 4.711 4.350 -0.014 0.000 0.281 177 T C 0.443 175.017 174.700 -0.210 0.000 0.998 177 T CA -0.235 61.761 62.100 -0.172 0.000 1.019 177 T CB 1.313 70.126 68.868 -0.091 0.000 1.061 177 T HN 0.476 nan 8.240 nan 0.000 0.518 178 N N -1.456 117.172 118.700 -0.120 0.000 2.741 178 N HA -0.184 4.548 4.740 -0.014 0.000 0.250 178 N C -0.939 174.525 175.510 -0.076 0.000 1.115 178 N CA 0.545 53.548 53.050 -0.080 0.000 0.724 178 N CB -1.820 36.622 38.487 -0.076 0.000 1.090 178 N HN 0.647 nan 8.380 nan 0.000 0.558 179 F N 1.662 121.475 119.950 -0.229 0.000 2.420 179 F HA 0.305 4.829 4.527 -0.005 0.000 0.352 179 F C 0.329 176.196 175.800 0.111 0.000 1.108 179 F CA -0.975 56.945 58.000 -0.133 0.000 1.162 179 F CB 0.698 39.588 39.000 -0.184 0.000 1.118 179 F HN -0.040 nan 8.300 nan 0.000 0.510 180 D N 8.663 128.619 120.400 -0.740 0.000 2.396 180 D HA 0.223 4.854 4.640 -0.014 0.000 0.225 180 D C -1.717 174.245 176.300 -0.562 0.000 1.121 180 D CA -2.140 51.605 54.000 -0.425 0.000 0.853 180 D CB 1.646 42.282 40.800 -0.272 0.000 1.043 180 D HN 0.330 nan 8.370 nan 0.000 0.500 181 P HA -0.061 nan 4.420 nan 0.000 0.230 181 P C 1.040 178.362 177.300 0.037 0.000 1.158 181 P CA 0.304 63.410 63.100 0.010 0.000 0.769 181 P CB 0.472 32.147 31.700 -0.041 0.000 0.807 182 R N -0.110 120.422 120.500 0.053 0.000 2.193 182 R HA -0.009 4.323 4.340 -0.014 0.000 0.229 182 R C 2.438 178.746 176.300 0.013 0.000 1.110 182 R CA 1.251 57.398 56.100 0.080 0.000 0.988 182 R CB -0.933 29.399 30.300 0.054 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.207 108.981 108.800 -0.044 0.000 2.776 183 G HA2 -0.088 3.864 3.960 -0.014 0.000 0.209 183 G HA3 -0.088 3.864 3.960 -0.014 0.000 0.209 183 G C 1.095 176.027 174.900 0.054 0.000 1.145 183 G CA 0.131 45.223 45.100 -0.013 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.063 121.197 121.223 0.062 0.000 2.693 184 L HA 0.393 4.725 4.340 -0.014 0.000 0.235 184 L C 0.308 177.206 176.870 0.047 0.000 1.127 184 L CA -0.175 54.714 54.840 0.083 0.000 0.914 184 L CB 0.203 42.294 42.059 0.052 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.992 123.235 121.223 0.033 0.000 2.312 185 L HA 0.385 4.717 4.340 -0.014 0.000 0.281 185 L C -1.858 175.014 176.870 0.004 0.000 1.070 185 L CA -1.791 53.056 54.840 0.012 0.000 0.805 185 L CB 0.666 42.724 42.059 -0.002 0.000 1.174 185 L HN -0.145 nan 8.230 nan 0.000 0.434 186 P HA 0.091 nan 4.420 nan 0.000 0.275 186 P C 0.210 177.495 177.300 -0.025 0.000 1.266 186 P CA -0.421 62.673 63.100 -0.010 0.000 0.793 186 P CB 1.232 32.923 31.700 -0.015 0.000 1.074 187 E N -0.265 119.918 120.200 -0.028 0.000 2.031 187 E HA -0.095 4.247 4.350 -0.014 0.000 0.193 187 E C 0.773 177.342 176.600 -0.052 0.000 0.994 187 E CA 0.957 57.335 56.400 -0.036 0.000 0.800 187 E CB -0.153 29.526 29.700 -0.035 0.000 0.752 187 E HN 0.398 nan 8.360 nan 0.000 0.447 188 S N -0.578 115.080 115.700 -0.069 0.000 2.586 188 S HA 0.214 4.676 4.470 -0.014 0.000 0.274 188 S C 0.434 174.981 174.600 -0.088 0.000 1.281 188 S CA -0.573 57.572 58.200 -0.093 0.000 1.035 188 S CB 0.797 63.912 63.200 -0.141 0.000 0.962 188 S HN 0.245 nan 8.310 nan 0.000 0.512 189 L N 2.590 123.771 121.223 -0.070 0.000 2.818 189 L HA 0.303 4.635 4.340 -0.014 0.000 0.243 189 L C -0.200 176.689 176.870 0.032 0.000 1.185 189 L CA -0.305 54.521 54.840 -0.023 0.000 0.988 189 L CB -0.032 42.020 42.059 -0.011 0.000 1.292 189 L HN 0.542 nan 8.230 nan 0.000 0.519 190 D N 1.393 121.719 120.400 -0.124 0.000 2.488 190 D HA 0.155 4.786 4.640 -0.014 0.000 0.238 190 D C -0.404 175.769 176.300 -0.211 0.000 1.138 190 D CA 0.852 54.694 54.000 -0.263 0.000 0.873 190 D CB 0.527 40.910 40.800 -0.695 0.000 1.183 190 D HN 0.138 nan 8.370 nan 0.000 0.458 191 Y N -0.962 119.273 120.300 -0.108 0.000 2.655 191 Y HA 0.655 5.198 4.550 -0.013 0.000 0.336 191 Y C -1.416 174.494 175.900 0.017 0.000 1.154 191 Y CA -1.467 56.582 58.100 -0.086 0.000 1.055 191 Y CB 1.080 39.539 38.460 -0.001 0.000 1.295 191 Y HN 0.223 nan 8.280 nan 0.000 0.465 192 W N 0.713 122.300 121.300 0.479 0.000 2.689 192 W HA 0.634 5.285 4.660 -0.015 0.000 0.340 192 W C -0.826 175.970 176.519 0.462 0.000 1.060 192 W CA -0.748 56.815 57.345 0.364 0.000 1.218 192 W CB 2.343 31.980 29.460 0.295 0.000 1.410 192 W HN 0.716 nan 8.180 nan 0.000 0.528 193 T N 2.519 117.452 114.554 0.631 0.000 2.933 193 T HA 0.661 5.003 4.350 -0.014 0.000 0.305 193 T C -1.714 173.265 174.700 0.465 0.000 1.092 193 T CA -0.207 62.181 62.100 0.479 0.000 1.008 193 T CB 1.331 70.427 68.868 0.380 0.000 1.102 193 T HN 0.329 nan 8.240 nan 0.000 0.469 194 Y N 1.899 122.349 120.300 0.250 0.000 2.641 194 Y HA 0.757 5.299 4.550 -0.014 0.000 0.333 194 Y C -3.295 172.748 175.900 0.238 0.000 1.174 194 Y CA -2.472 55.752 58.100 0.208 0.000 1.057 194 Y CB 0.624 39.193 38.460 0.182 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.501 nan 4.420 nan 0.000 0.287 195 P C -0.480 176.900 177.300 0.132 0.000 1.281 195 P CA 0.423 63.561 63.100 0.063 0.000 0.781 195 P CB 1.916 33.690 31.700 0.123 0.000 0.903 196 G N 1.868 110.745 108.800 0.128 0.000 3.003 196 G HA2 0.653 4.605 3.960 -0.014 0.000 0.243 196 G HA3 0.653 4.605 3.960 -0.014 0.000 0.243 196 G C -0.988 174.097 174.900 0.310 0.000 1.176 196 G CA -0.401 44.893 45.100 0.324 0.000 0.812 196 G HN 0.648 nan 8.290 nan 0.000 0.584 197 S N -1.357 114.605 115.700 0.438 0.000 2.697 197 S HA 0.703 5.165 4.470 -0.014 0.000 0.289 197 S C -0.425 174.422 174.600 0.411 0.000 1.149 197 S CA -0.776 57.608 58.200 0.307 0.000 0.850 197 S CB 1.048 64.369 63.200 0.201 0.000 1.151 197 S HN 0.666 nan 8.310 nan 0.000 0.491 198 L N 1.551 122.913 121.223 0.232 0.000 2.506 198 L HA 0.209 4.541 4.340 -0.014 0.000 0.281 198 L C 1.820 178.838 176.870 0.247 0.000 1.228 198 L CA 0.158 55.143 54.840 0.242 0.000 0.850 198 L CB 0.191 42.305 42.059 0.091 0.000 1.110 198 L HN 1.091 nan 8.230 nan 0.000 0.496 199 T N -3.562 111.186 114.554 0.323 0.000 3.086 199 T HA 0.072 4.413 4.350 -0.014 0.000 0.250 199 T C 0.588 175.390 174.700 0.170 0.000 1.074 199 T CA 0.138 62.398 62.100 0.268 0.000 0.988 199 T CB -0.216 68.839 68.868 0.312 0.000 0.988 199 T HN 0.733 nan 8.240 nan 0.000 0.530 200 T N -0.393 114.127 114.554 -0.057 0.000 2.908 200 T HA 0.633 4.975 4.350 -0.014 0.000 0.290 200 T C -3.300 170.833 174.700 -0.945 0.000 1.034 200 T CA -2.548 59.162 62.100 -0.651 0.000 1.010 200 T CB 1.576 70.166 68.868 -0.463 0.000 1.068 200 T HN -0.219 nan 8.240 nan 0.000 0.481 201 P HA 0.098 nan 4.420 nan 0.000 0.265 201 P C -1.514 175.179 177.300 -1.011 0.000 1.187 201 P CA -0.992 61.046 63.100 -1.770 0.000 0.766 201 P CB 0.078 30.053 31.700 -2.875 0.000 0.820 202 P HA 0.002 nan 4.420 nan 0.000 0.242 202 P C 0.232 177.313 177.300 -0.365 0.000 1.197 202 P CA 0.418 63.166 63.100 -0.587 0.000 0.765 202 P CB -0.090 31.523 31.700 -0.144 0.000 0.936 203 L N -2.782 118.231 121.223 -0.351 0.000 3.843 203 L HA -0.204 4.128 4.340 -0.014 0.000 0.411 203 L C 0.387 177.240 176.870 -0.028 0.000 1.205 203 L CA 0.014 54.770 54.840 -0.141 0.000 0.945 203 L CB -2.351 39.647 42.059 -0.101 0.000 1.929 203 L HN 0.081 nan 8.230 nan 0.000 0.934 204 L N 0.780 121.981 121.223 -0.038 0.000 2.490 204 L HA 0.009 4.341 4.340 -0.014 0.000 0.274 204 L C 1.262 178.145 176.870 0.023 0.000 1.201 204 L CA 0.440 55.272 54.840 -0.012 0.000 0.869 204 L CB 0.175 42.205 42.059 -0.049 0.000 1.123 204 L HN 0.167 nan 8.230 nan 0.000 0.484 205 E N 2.588 122.806 120.200 0.030 0.000 2.028 205 E HA 0.077 4.419 4.350 -0.014 0.000 0.275 205 E C 0.232 176.849 176.600 0.028 0.000 1.171 205 E CA -0.237 56.197 56.400 0.057 0.000 1.186 205 E CB 0.101 29.840 29.700 0.065 0.000 1.256 205 E HN 0.733 nan 8.360 nan 0.000 0.474 206 C N -1.235 118.072 119.300 0.013 0.000 3.525 206 C HA 0.385 4.836 4.460 -0.014 0.000 0.289 206 C C 0.453 175.432 174.990 -0.019 0.000 1.496 206 C CA -0.621 58.385 59.018 -0.019 0.000 1.804 206 C CB -0.904 26.792 27.740 -0.074 0.000 2.708 206 C HN 0.154 nan 8.230 nan 0.000 0.642 207 V N 2.229 122.124 119.914 -0.032 0.000 2.417 207 V HA 0.425 4.537 4.120 -0.014 0.000 0.291 207 V C 0.123 176.090 176.094 -0.212 0.000 1.024 207 V CA 0.333 62.526 62.300 -0.178 0.000 0.861 207 V CB 1.627 33.225 31.823 -0.375 0.000 0.985 207 V HN 0.426 nan 8.190 nan 0.000 0.436 208 T N 4.839 119.235 114.554 -0.264 0.000 2.747 208 T HA 0.252 4.594 4.350 -0.014 0.000 0.301 208 T C -0.432 174.032 174.700 -0.393 0.000 0.952 208 T CA -0.015 61.928 62.100 -0.261 0.000 0.983 208 T CB -0.101 68.634 68.868 -0.222 0.000 0.930 208 T HN 0.563 nan 8.240 nan 0.000 0.494 209 W N 3.598 124.680 121.300 -0.362 0.000 2.287 209 W HA 0.528 5.177 4.660 -0.018 0.000 0.313 209 W C 0.097 176.492 176.519 -0.206 0.000 1.267 209 W CA -0.737 56.406 57.345 -0.337 0.000 1.201 209 W CB 0.490 29.608 29.460 -0.570 0.000 1.196 209 W HN 0.456 nan 8.180 nan 0.000 0.536 210 I N 4.721 125.323 120.570 0.054 0.000 2.466 210 I HA 0.199 4.361 4.170 -0.014 0.000 0.279 210 I C -0.861 175.326 176.117 0.117 0.000 1.033 210 I CA -0.858 60.440 61.300 -0.004 0.000 1.123 210 I CB 0.906 38.720 38.000 -0.310 0.000 1.237 210 I HN -0.088 nan 8.210 nan 0.000 0.460 211 V N 6.868 126.938 119.914 0.261 0.000 2.370 211 V HA 0.377 4.489 4.120 -0.014 0.000 0.283 211 V C 0.373 176.636 176.094 0.282 0.000 1.023 211 V CA -0.617 61.806 62.300 0.204 0.000 0.857 211 V CB 1.740 33.666 31.823 0.171 0.000 0.985 211 V HN 0.494 nan 8.190 nan 0.000 0.443 212 L N 4.292 125.578 121.223 0.105 0.000 2.416 212 L HA 0.254 4.586 4.340 -0.014 0.000 0.272 212 L C 1.667 178.596 176.870 0.099 0.000 1.161 212 L CA 0.010 54.885 54.840 0.058 0.000 0.845 212 L CB 0.537 42.591 42.059 -0.008 0.000 1.119 212 L HN 0.723 nan 8.230 nan 0.000 0.464 213 K N 2.287 122.579 120.400 -0.181 0.000 2.057 213 K HA -0.090 4.222 4.320 -0.014 0.000 0.206 213 K C 0.705 177.303 176.600 -0.002 0.000 1.050 213 K CA 0.973 57.091 56.287 -0.282 0.000 0.935 213 K CB 0.226 32.183 32.500 -0.905 0.000 0.715 213 K HN 0.603 nan 8.250 nan 0.000 0.439 214 E N 2.190 122.343 120.200 -0.078 0.000 2.152 214 E HA 0.137 4.479 4.350 -0.014 0.000 0.285 214 E C -2.388 174.228 176.600 0.027 0.000 1.043 214 E CA -2.701 53.683 56.400 -0.026 0.000 0.839 214 E CB 0.997 30.653 29.700 -0.073 0.000 1.069 214 E HN 0.122 nan 8.360 nan 0.000 0.399 215 P HA 0.132 nan 4.420 nan 0.000 0.274 215 P C -0.303 177.020 177.300 0.038 0.000 1.246 215 P CA -0.129 62.983 63.100 0.021 0.000 0.795 215 P CB 0.541 32.218 31.700 -0.038 0.000 1.006 216 I N -2.669 117.932 120.570 0.051 0.000 2.607 216 I HA 0.571 4.733 4.170 -0.014 0.000 0.305 216 I C -0.351 175.805 176.117 0.065 0.000 0.995 216 I CA -0.764 60.569 61.300 0.055 0.000 1.148 216 I CB 1.805 39.845 38.000 0.068 0.000 1.323 216 I HN 0.033 nan 8.210 nan 0.000 0.461 217 S N 3.534 119.265 115.700 0.052 0.000 2.489 217 S HA 0.674 5.136 4.470 -0.014 0.000 0.291 217 S C -0.219 174.397 174.600 0.025 0.000 1.151 217 S CA -0.664 57.563 58.200 0.044 0.000 1.082 217 S CB 1.685 64.907 63.200 0.036 0.000 1.019 217 S HN 0.635 nan 8.310 nan 0.000 0.492 218 V N 0.672 120.586 119.914 0.000 0.000 3.001 218 V HA 0.884 4.996 4.120 -0.014 0.000 0.314 218 V C 0.054 176.113 176.094 -0.059 0.000 1.099 218 V CA -1.127 61.146 62.300 -0.044 0.000 0.989 218 V CB 1.620 33.373 31.823 -0.116 0.000 1.040 218 V HN 0.844 nan 8.190 nan 0.000 0.434 219 S N 1.346 117.003 115.700 -0.072 0.000 2.617 219 S HA 0.296 4.758 4.470 -0.014 0.000 0.269 219 S C 1.425 175.969 174.600 -0.093 0.000 1.292 219 S CA 0.157 58.319 58.200 -0.063 0.000 1.010 219 S CB 1.200 64.372 63.200 -0.047 0.000 0.944 219 S HN 1.925 nan 8.310 nan 0.000 0.536 220 S N 1.341 117.001 115.700 -0.066 0.000 2.387 220 S HA -0.227 4.235 4.470 -0.014 0.000 0.230 220 S C 1.356 175.904 174.600 -0.086 0.000 1.035 220 S CA 1.534 59.692 58.200 -0.070 0.000 1.014 220 S CB -0.933 62.244 63.200 -0.039 0.000 0.836 220 S HN 0.815 nan 8.310 nan 0.000 0.466 221 E N 1.596 121.753 120.200 -0.071 0.000 2.110 221 E HA -0.092 4.250 4.350 -0.014 0.000 0.193 221 E C 2.418 178.956 176.600 -0.103 0.000 0.988 221 E CA 1.420 57.779 56.400 -0.068 0.000 0.804 221 E CB -0.349 29.323 29.700 -0.045 0.000 0.745 221 E HN 0.708 nan 8.360 nan 0.000 0.458 222 Q N -0.174 119.542 119.800 -0.141 0.000 2.079 222 Q HA -0.095 4.237 4.340 -0.014 0.000 0.200 222 Q C 2.212 177.968 176.000 -0.406 0.000 0.974 222 Q CA 1.398 57.074 55.803 -0.211 0.000 0.840 222 Q CB 0.023 28.634 28.738 -0.212 0.000 0.898 222 Q HN 0.188 nan 8.270 nan 0.000 0.430 223 V N 1.076 120.718 119.914 -0.453 0.000 2.548 223 V HA -0.208 3.903 4.120 -0.014 0.000 0.249 223 V C 2.152 178.064 176.094 -0.305 0.000 1.055 223 V CA 1.160 63.097 62.300 -0.605 0.000 1.065 223 V CB -0.436 31.147 31.823 -0.399 0.000 0.681 223 V HN 0.325 nan 8.190 nan 0.000 0.462 224 L N -0.291 120.834 121.223 -0.163 0.000 2.079 224 L HA -0.228 4.104 4.340 -0.014 0.000 0.210 224 L C 2.564 179.407 176.870 -0.046 0.000 1.081 224 L CA 1.736 56.535 54.840 -0.068 0.000 0.752 224 L CB -0.532 41.500 42.059 -0.044 0.000 0.896 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 K N -1.056 119.307 120.400 -0.061 0.000 2.155 225 K HA -0.106 4.206 4.320 -0.014 0.000 0.203 225 K C 2.042 178.647 176.600 0.008 0.000 1.052 225 K CA 0.923 57.195 56.287 -0.025 0.000 0.948 225 K CB -0.109 32.372 32.500 -0.031 0.000 0.728 225 K HN 0.085 nan 8.250 nan 0.000 0.448 226 F N 1.697 121.415 119.950 -0.387 0.000 2.134 226 F HA -0.105 4.422 4.527 0.000 0.000 0.299 226 F C 1.970 177.584 175.800 -0.309 0.000 1.097 226 F CA 1.183 58.792 58.000 -0.651 0.000 1.264 226 F CB -0.419 37.777 39.000 -1.341 0.000 1.001 226 F HN -0.080 nan 8.300 nan 0.000 0.479 227 R N 0.049 120.597 120.500 0.080 0.000 2.339 227 R HA -0.064 4.268 4.340 -0.014 0.000 0.199 227 R C 1.575 177.957 176.300 0.136 0.000 1.018 227 R CA 0.506 56.748 56.100 0.237 0.000 1.036 227 R CB -0.212 30.203 30.300 0.193 0.000 0.899 227 R HN 0.273 nan 8.270 nan 0.000 0.473 228 K N 0.205 120.643 120.400 0.063 0.000 2.393 228 K HA 0.135 4.447 4.320 -0.014 0.000 0.193 228 K C 0.382 176.990 176.600 0.013 0.000 1.026 228 K CA 0.020 56.323 56.287 0.027 0.000 1.064 228 K CB 0.338 32.835 32.500 -0.005 0.000 0.833 228 K HN 0.077 nan 8.250 nan 0.000 0.521 229 L N 1.295 122.536 121.223 0.030 0.000 2.476 229 L HA 0.033 4.364 4.340 -0.014 0.000 0.264 229 L C 0.136 176.997 176.870 -0.015 0.000 1.224 229 L CA 0.124 54.971 54.840 0.012 0.000 0.821 229 L CB 0.299 42.407 42.059 0.081 0.000 1.101 229 L HN 0.143 nan 8.230 nan 0.000 0.488 230 N N -0.422 118.261 118.700 -0.028 0.000 2.269 230 N HA 0.269 5.001 4.740 -0.014 0.000 0.304 230 N C -0.087 175.421 175.510 -0.002 0.000 1.072 230 N CA -0.705 52.330 53.050 -0.025 0.000 0.802 230 N CB 1.747 40.249 38.487 0.024 0.000 1.348 230 N HN 0.354 nan 8.380 nan 0.000 0.484 231 F N 0.566 120.556 119.950 0.066 0.000 2.234 231 F HA -0.018 4.480 4.527 -0.048 0.000 0.296 231 F C 1.639 177.448 175.800 0.015 0.000 1.089 231 F CA 0.271 58.299 58.000 0.046 0.000 1.343 231 F CB -0.203 38.827 39.000 0.050 0.000 1.040 231 F HN 0.492 nan 8.300 nan 0.000 0.498 232 N N 0.741 119.570 118.700 0.214 0.000 2.354 232 N HA 0.176 4.908 4.740 -0.014 0.000 0.246 232 N C 0.424 175.972 175.510 0.064 0.000 1.285 232 N CA 0.305 53.421 53.050 0.109 0.000 0.925 232 N CB 0.638 39.178 38.487 0.088 0.000 1.174 232 N HN 0.100 nan 8.380 nan 0.000 0.478 233 G N -0.856 107.967 108.800 0.037 0.000 2.502 233 G HA2 0.156 4.108 3.960 -0.014 0.000 0.305 233 G HA3 0.156 4.108 3.960 -0.014 0.000 0.305 233 G C -0.468 174.441 174.900 0.015 0.000 1.190 233 G CA -0.608 44.503 45.100 0.019 0.000 0.933 233 G HN 0.753 nan 8.290 nan 0.000 0.503 234 E N -0.634 119.570 120.200 0.006 0.000 2.502 234 E HA 0.294 4.636 4.350 -0.014 0.000 0.261 234 E C 1.374 177.977 176.600 0.005 0.000 0.974 234 E CA 1.038 57.440 56.400 0.003 0.000 0.936 234 E CB 0.024 29.722 29.700 -0.003 0.000 0.926 234 E HN 1.107 nan 8.360 nan 0.000 0.459 235 G N 3.421 112.225 108.800 0.007 0.000 2.162 235 G HA2 -0.293 3.659 3.960 -0.014 0.000 0.260 235 G HA3 -0.293 3.659 3.960 -0.014 0.000 0.260 235 G C -0.184 174.722 174.900 0.010 0.000 0.976 235 G CA 0.526 45.631 45.100 0.007 0.000 0.655 235 G HN 0.586 nan 8.290 nan 0.000 0.533 236 E N 0.440 120.649 120.200 0.015 0.000 2.244 236 E HA 0.472 4.814 4.350 -0.014 0.000 0.266 236 E C -2.606 174.010 176.600 0.026 0.000 0.914 236 E CA -2.387 54.024 56.400 0.019 0.000 0.794 236 E CB 1.569 31.280 29.700 0.018 0.000 1.210 236 E HN 0.057 nan 8.360 nan 0.000 0.414 237 P HA -0.138 nan 4.420 nan 0.000 0.261 237 P C -0.661 176.668 177.300 0.049 0.000 1.165 237 P CA 0.463 63.584 63.100 0.034 0.000 0.759 237 P CB 0.317 32.037 31.700 0.032 0.000 0.772 238 E N 3.153 123.382 120.200 0.048 0.000 2.351 238 E HA 0.003 4.344 4.350 -0.014 0.000 0.266 238 E C -0.580 176.070 176.600 0.084 0.000 1.031 238 E CA -0.028 56.408 56.400 0.059 0.000 0.911 238 E CB 0.228 29.955 29.700 0.046 0.000 0.986 238 E HN 0.388 nan 8.360 nan 0.000 0.446 239 E N 5.078 125.349 120.200 0.119 0.000 2.235 239 E HA 0.218 4.560 4.350 -0.014 0.000 0.252 239 E C -0.587 176.117 176.600 0.173 0.000 0.886 239 E CA -0.512 55.999 56.400 0.185 0.000 0.767 239 E CB 1.294 31.150 29.700 0.261 0.000 1.205 239 E HN 0.519 nan 8.360 nan 0.000 0.421 240 L N 3.070 124.363 121.223 0.116 0.000 2.490 240 L HA 0.097 4.429 4.340 -0.014 0.000 0.274 240 L C 0.671 177.426 176.870 -0.192 0.000 1.201 240 L CA 0.360 55.213 54.840 0.022 0.000 0.869 240 L CB 0.212 42.312 42.059 0.068 0.000 1.123 240 L HN 0.542 nan 8.230 nan 0.000 0.484 241 M N 6.235 125.569 119.600 -0.443 0.000 2.557 241 M HA 0.328 4.800 4.480 -0.014 0.000 0.328 241 M C -0.765 175.289 176.300 -0.410 0.000 1.423 241 M CA -0.301 54.310 55.300 -1.147 0.000 1.418 241 M CB -0.120 32.071 32.600 -0.683 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.946 120.671 119.914 -0.315 0.000 3.114 242 V HA 0.561 4.673 4.120 -0.014 0.000 0.308 242 V C -0.422 175.674 176.094 0.004 0.000 1.168 242 V CA -0.934 61.335 62.300 -0.051 0.000 1.015 242 V CB 1.962 33.891 31.823 0.177 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.223 122.647 120.400 0.040 0.000 2.699 243 D HA -0.152 4.479 4.640 -0.014 0.000 0.239 243 D C 0.289 176.422 176.300 -0.279 0.000 1.136 243 D CA 1.351 55.424 54.000 0.121 0.000 0.668 243 D CB -0.867 40.000 40.800 0.112 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.344 118.798 118.700 -0.409 0.000 2.802 244 N HA 0.038 4.770 4.740 -0.014 0.000 0.288 244 N C -0.066 175.070 175.510 -0.622 0.000 1.268 244 N CA -0.536 51.848 53.050 -1.109 0.000 1.035 244 N CB -0.448 37.627 38.487 -0.687 0.000 1.353 244 N HN 0.432 nan 8.380 nan 0.000 0.522 245 W N -0.397 120.714 121.300 -0.315 0.000 2.736 245 W HA 0.538 5.189 4.660 -0.015 0.000 0.335 245 W C -0.448 176.148 176.519 0.129 0.000 1.059 245 W CA -1.119 56.192 57.345 -0.057 0.000 1.226 245 W CB 0.698 30.158 29.460 -0.001 0.000 1.416 245 W HN -0.137 nan 8.180 nan 0.000 0.505 246 R N 4.144 124.823 120.500 0.297 0.000 2.349 246 R HA 0.398 4.730 4.340 -0.014 0.000 0.299 246 R C -2.119 174.312 176.300 0.217 0.000 1.027 246 R CA -1.427 54.747 56.100 0.123 0.000 0.958 246 R CB 1.333 31.728 30.300 0.158 0.000 1.047 246 R HN 0.170 nan 8.270 nan 0.000 0.468 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.006 176.339 177.300 0.075 0.000 1.256 247 P CA -0.377 62.869 63.100 0.244 0.000 0.795 247 P CB 0.529 32.306 31.700 0.128 0.000 1.038 248 A N 1.489 124.340 122.820 0.053 0.000 2.498 248 A HA 0.151 4.463 4.320 -0.014 0.000 0.239 248 A C 0.410 177.971 177.584 -0.040 0.000 1.068 248 A CA 0.215 52.233 52.037 -0.032 0.000 0.766 248 A CB -0.468 18.509 19.000 -0.039 0.000 1.003 248 A HN 0.423 nan 8.150 nan 0.000 0.497 249 Q N 0.811 120.577 119.800 -0.057 0.000 2.241 249 Q HA 0.469 4.801 4.340 -0.014 0.000 0.262 249 Q C -2.537 173.437 176.000 -0.043 0.000 1.014 249 Q CA -2.120 53.659 55.803 -0.039 0.000 0.885 249 Q CB 0.313 29.043 28.738 -0.014 0.000 1.311 249 Q HN 0.472 nan 8.270 nan 0.000 0.461 250 P HA -0.038 nan 4.420 nan 0.000 0.264 250 P C 0.532 177.817 177.300 -0.026 0.000 1.193 250 P CA -0.028 63.054 63.100 -0.029 0.000 0.763 250 P CB 0.453 32.141 31.700 -0.020 0.000 0.810 251 L N 4.169 125.366 121.223 -0.042 0.000 2.141 251 L HA -0.101 4.231 4.340 -0.014 0.000 0.209 251 L C 1.048 177.917 176.870 -0.002 0.000 1.094 251 L CA 1.546 56.359 54.840 -0.045 0.000 0.763 251 L CB -0.793 41.224 42.059 -0.071 0.000 0.908 251 L HN 0.418 nan 8.230 nan 0.000 0.437 252 K N -0.882 119.517 120.400 -0.000 0.000 1.987 252 K HA -0.390 3.921 4.320 -0.014 0.000 0.206 252 K C 0.549 177.162 176.600 0.021 0.000 1.587 252 K CA 1.668 57.963 56.287 0.013 0.000 0.589 252 K CB -1.293 31.222 32.500 0.025 0.000 0.682 252 K HN 0.421 nan 8.250 nan 0.000 0.876 253 N N 2.191 120.911 118.700 0.034 0.000 3.259 253 N HA 0.032 4.764 4.740 -0.014 0.000 0.308 253 N C -0.932 174.611 175.510 0.055 0.000 1.334 253 N CA 0.092 53.165 53.050 0.038 0.000 1.202 253 N CB 0.095 38.604 38.487 0.037 0.000 1.485 253 N HN 0.167 nan 8.380 nan 0.000 0.549 254 R N 0.593 121.126 120.500 0.055 0.000 2.725 254 R HA 0.335 4.667 4.340 -0.014 0.000 0.277 254 R C -1.017 175.322 176.300 0.065 0.000 0.987 254 R CA -0.674 55.476 56.100 0.084 0.000 0.901 254 R CB 2.152 32.529 30.300 0.129 0.000 1.207 254 R HN 0.310 nan 8.270 nan 0.000 0.463 255 Q N 1.968 121.822 119.800 0.091 0.000 2.340 255 Q HA 0.463 4.794 4.340 -0.014 0.000 0.268 255 Q C -0.676 175.396 176.000 0.120 0.000 1.031 255 Q CA -0.652 55.197 55.803 0.076 0.000 0.804 255 Q CB 2.755 31.533 28.738 0.067 0.000 1.286 255 Q HN 0.416 nan 8.270 nan 0.000 0.448 256 I N 2.609 123.234 120.570 0.091 0.000 2.342 256 I HA 0.268 4.429 4.170 -0.014 0.000 0.291 256 I C -0.067 176.153 176.117 0.172 0.000 1.010 256 I CA -0.368 61.023 61.300 0.152 0.000 1.308 256 I CB 0.802 38.825 38.000 0.039 0.000 1.400 256 I HN 0.315 nan 8.210 nan 0.000 0.488 257 K N 5.023 125.560 120.400 0.228 0.000 2.156 257 K HA 0.768 5.080 4.320 -0.014 0.000 0.254 257 K C -0.653 176.071 176.600 0.206 0.000 0.950 257 K CA -0.681 55.708 56.287 0.169 0.000 0.849 257 K CB 2.196 34.769 32.500 0.122 0.000 1.100 257 K HN 0.667 nan 8.250 nan 0.000 0.434 258 A N 0.746 123.600 122.820 0.056 0.000 2.324 258 A HA 0.290 4.602 4.320 -0.014 0.000 0.330 258 A C 0.669 178.101 177.584 -0.253 0.000 1.165 258 A CA -0.619 51.308 52.037 -0.183 0.000 0.813 258 A CB 0.993 19.681 19.000 -0.519 0.000 1.197 258 A HN 0.778 nan 8.150 nan 0.000 0.484 259 S N 0.627 116.083 115.700 -0.407 0.000 2.558 259 S HA 0.293 4.755 4.470 -0.014 0.000 0.217 259 S C 0.141 174.771 174.600 0.051 0.000 0.975 259 S CA 0.176 58.167 58.200 -0.347 0.000 0.912 259 S CB -0.688 61.894 63.200 -1.031 0.000 0.776 259 S HN 1.047 nan 8.310 nan 0.000 0.526 260 F N 1.052 120.931 119.950 -0.118 0.000 2.611 260 F HA 0.849 5.367 4.527 -0.014 0.000 0.324 260 F C -0.445 175.147 175.800 -0.348 0.000 1.061 260 F CA -1.722 56.162 58.000 -0.194 0.000 0.954 260 F CB 1.093 39.940 39.000 -0.256 0.000 1.301 260 F HN 0.016 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.105 120.400 -0.492 0.000 2.780 261 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 261 K CA 0.000 55.929 56.287 -0.596 0.000 0.838 261 K CB 0.000 32.057 32.500 -0.738 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543