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 2ili_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 0.000 175.300 175.328 -0.047 0.000 0.993 3 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 3 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 4 H N -0.353 118.700 119.070 -0.028 0.000 2.813 4 H HA 0.436 4.965 4.556 -0.044 0.000 0.234 4 H C -0.200 175.122 175.328 -0.010 0.000 1.235 4 H CA -0.387 55.647 56.048 -0.023 0.000 1.712 4 H CB -1.075 28.614 29.762 -0.123 0.000 1.706 4 H HN 2.015 nan 8.280 nan 0.000 0.450 5 W N 1.843 123.147 121.300 0.007 0.000 2.187 5 W HA 0.560 5.216 4.660 -0.008 0.000 0.348 5 W C 0.528 177.024 176.519 -0.039 0.000 1.282 5 W CA 0.690 58.014 57.345 -0.036 0.000 1.271 5 W CB -0.157 29.085 29.460 -0.362 0.000 1.170 5 W HN 1.745 nan 8.180 nan 0.000 0.583 6 G N 1.223 110.153 108.800 0.216 0.000 2.604 6 G HA2 0.371 4.304 3.960 -0.044 0.000 0.242 6 G HA3 0.371 4.304 3.960 -0.044 0.000 0.242 6 G C -1.776 173.093 174.900 -0.051 0.000 1.208 6 G CA -0.749 44.285 45.100 -0.110 0.000 0.912 6 G HN 0.473 nan 8.290 nan 0.000 0.502 7 Y N 0.935 121.232 120.300 -0.006 0.000 2.719 7 Y HA 0.480 4.996 4.550 -0.057 0.000 0.251 7 Y C 1.412 177.252 175.900 -0.099 0.000 1.159 7 Y CA -0.132 57.961 58.100 -0.011 0.000 1.166 7 Y CB 1.103 39.548 38.460 -0.025 0.000 1.219 7 Y HN 0.656 nan 8.280 nan 0.000 0.551 8 G N 0.241 109.038 108.800 -0.006 0.000 2.557 8 G HA2 0.118 4.052 3.960 -0.044 0.000 0.292 8 G HA3 0.118 4.052 3.960 -0.044 0.000 0.292 8 G C 0.823 175.698 174.900 -0.041 0.000 1.237 8 G CA -0.475 44.616 45.100 -0.015 0.000 0.978 8 G HN 0.230 nan 8.290 nan 0.000 0.498 9 K N -1.278 119.061 120.400 -0.100 0.000 2.147 9 K HA -0.108 4.185 4.320 -0.044 0.000 0.205 9 K C 1.498 177.896 176.600 -0.337 0.000 1.049 9 K CA 1.293 57.432 56.287 -0.248 0.000 0.936 9 K CB -0.105 32.151 32.500 -0.407 0.000 0.722 9 K HN 0.576 nan 8.250 nan 0.000 0.446 10 H N -0.720 118.310 119.070 -0.067 0.000 2.575 10 H HA 0.074 4.602 4.556 -0.047 0.000 0.267 10 H C 0.385 175.354 175.328 -0.597 0.000 0.966 10 H CA 0.710 56.600 56.048 -0.264 0.000 1.165 10 H CB 0.577 30.245 29.762 -0.157 0.000 1.433 10 H HN 0.454 nan 8.280 nan 0.000 0.544 11 N N -0.280 118.306 118.700 -0.190 0.000 2.142 11 N HA 0.061 4.775 4.740 -0.044 0.000 0.233 11 N C 0.785 176.424 175.510 0.215 0.000 1.335 11 N CA 0.017 53.036 53.050 -0.052 0.000 0.837 11 N CB -0.085 38.416 38.487 0.023 0.000 1.238 11 N HN 0.027 nan 8.380 nan 0.000 0.501 12 G N 1.246 110.126 108.800 0.133 0.000 2.588 12 G HA2 0.317 4.251 3.960 -0.044 0.000 0.278 12 G HA3 0.317 4.251 3.960 -0.044 0.000 0.278 12 G C -1.497 173.067 174.900 -0.561 0.000 1.307 12 G CA -1.130 43.936 45.100 -0.057 0.000 1.016 12 G HN -0.083 nan 8.290 nan 0.000 0.503 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.496 178.309 177.300 -0.812 0.000 1.148 13 P CA 1.072 63.130 63.100 -1.736 0.000 0.834 13 P CB 0.242 31.257 31.700 -1.141 0.000 0.783 14 E N -1.904 118.027 120.200 -0.448 0.000 2.478 14 E HA -0.127 4.197 4.350 -0.044 0.000 0.198 14 E C 1.471 177.969 176.600 -0.171 0.000 1.046 14 E CA 0.839 57.073 56.400 -0.277 0.000 0.870 14 E CB -0.651 28.872 29.700 -0.294 0.000 0.818 14 E HN 0.558 nan 8.360 nan 0.000 0.527 15 H N -2.163 116.883 119.070 -0.040 0.000 2.648 15 H HA 0.024 4.555 4.556 -0.042 0.000 0.265 15 H C 1.148 176.599 175.328 0.204 0.000 0.961 15 H CA -0.071 56.037 56.048 0.100 0.000 1.185 15 H CB 0.208 30.035 29.762 0.109 0.000 1.449 15 H HN 0.197 nan 8.280 nan 0.000 0.523 16 W N 1.933 123.340 121.300 0.178 0.000 2.350 16 W HA -0.143 4.492 4.660 -0.042 0.000 0.289 16 W C 2.400 179.006 176.519 0.145 0.000 1.215 16 W CA 1.383 58.826 57.345 0.163 0.000 1.236 16 W CB -1.181 28.309 29.460 0.050 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -0.842 118.403 119.070 0.293 0.000 2.489 17 H HA -0.039 4.491 4.556 -0.044 0.000 0.295 17 H C 1.819 177.217 175.328 0.117 0.000 1.082 17 H CA 1.831 57.987 56.048 0.180 0.000 1.295 17 H CB -0.593 29.225 29.762 0.092 0.000 1.380 17 H HN 0.031 nan 8.280 nan 0.000 0.548 18 K N 0.075 120.113 120.400 -0.602 0.000 2.097 18 K HA -0.107 4.186 4.320 -0.044 0.000 0.205 18 K C 1.156 177.626 176.600 -0.217 0.000 1.050 18 K CA 1.459 57.512 56.287 -0.389 0.000 0.938 18 K CB 0.135 32.444 32.500 -0.319 0.000 0.718 18 K HN 0.377 nan 8.250 nan 0.000 0.442 19 D N -0.757 119.505 120.400 -0.230 0.000 2.327 19 D HA 0.024 4.638 4.640 -0.044 0.000 0.205 19 D C -0.293 175.501 176.300 -0.843 0.000 0.989 19 D CA 0.722 54.395 54.000 -0.545 0.000 0.873 19 D CB 0.394 40.752 40.800 -0.737 0.000 0.955 19 D HN 0.029 nan 8.370 nan 0.000 0.515 20 F N 0.473 120.407 119.950 -0.027 0.000 2.660 20 F HA 0.283 4.783 4.527 -0.046 0.000 0.352 20 F C -1.724 174.096 175.800 0.032 0.000 1.257 20 F CA -1.945 56.038 58.000 -0.028 0.000 1.200 20 F CB 1.822 40.764 39.000 -0.097 0.000 1.473 20 F HN -0.222 nan 8.300 nan 0.000 0.561 21 P HA -0.158 nan 4.420 nan 0.000 0.223 21 P C 1.935 179.316 177.300 0.134 0.000 1.144 21 P CA 1.181 64.360 63.100 0.132 0.000 0.783 21 P CB 0.567 32.310 31.700 0.072 0.000 0.771 22 I N -0.620 120.028 120.570 0.129 0.000 2.850 22 I HA -0.192 3.951 4.170 -0.044 0.000 0.266 22 I C 1.896 178.082 176.117 0.116 0.000 1.257 22 I CA 0.561 61.923 61.300 0.103 0.000 1.465 22 I CB -0.185 37.865 38.000 0.084 0.000 1.091 22 I HN -0.110 nan 8.210 nan 0.000 0.467 23 A N 0.515 123.433 122.820 0.164 0.000 2.032 23 A HA -0.215 4.078 4.320 -0.044 0.000 0.221 23 A C 1.939 179.590 177.584 0.111 0.000 1.165 23 A CA 1.426 53.565 52.037 0.170 0.000 0.645 23 A CB -0.324 18.837 19.000 0.268 0.000 0.807 23 A HN 0.457 nan 8.150 nan 0.000 0.453 24 K N -0.029 120.426 120.400 0.091 0.000 2.570 24 K HA 0.245 4.538 4.320 -0.044 0.000 0.210 24 K C 0.857 177.480 176.600 0.039 0.000 1.048 24 K CA 0.054 56.364 56.287 0.038 0.000 1.167 24 K CB 0.485 32.988 32.500 0.005 0.000 0.892 24 K HN 0.400 nan 8.250 nan 0.000 0.480 25 G N 0.722 109.555 108.800 0.056 0.000 2.553 25 G HA2 -0.015 3.919 3.960 -0.044 0.000 0.278 25 G HA3 -0.015 3.919 3.960 -0.044 0.000 0.278 25 G C 0.508 175.438 174.900 0.050 0.000 1.349 25 G CA -0.343 44.789 45.100 0.053 0.000 1.037 25 G HN 0.108 nan 8.290 nan 0.000 0.508 26 E N -0.634 119.597 120.200 0.052 0.000 2.478 26 E HA 0.005 4.328 4.350 -0.044 0.000 0.194 26 E C 1.136 177.781 176.600 0.076 0.000 1.045 26 E CA 0.259 56.691 56.400 0.054 0.000 0.868 26 E CB 0.331 30.059 29.700 0.047 0.000 0.885 26 E HN 0.641 nan 8.360 nan 0.000 0.505 27 R N 0.306 120.862 120.500 0.095 0.000 2.647 27 R HA 0.265 4.578 4.340 -0.044 0.000 0.295 27 R C -0.122 176.279 176.300 0.169 0.000 1.267 27 R CA -0.406 55.779 56.100 0.141 0.000 1.386 27 R CB 0.295 30.679 30.300 0.141 0.000 1.309 27 R HN -0.230 nan 8.270 nan 0.000 0.692 28 Q N 0.844 120.727 119.800 0.139 0.000 2.260 28 Q HA 0.426 4.740 4.340 -0.044 0.000 0.238 28 Q C -0.412 175.685 176.000 0.162 0.000 0.948 28 Q CA -0.176 55.710 55.803 0.138 0.000 0.895 28 Q CB 2.088 30.881 28.738 0.090 0.000 1.218 28 Q HN 0.341 nan 8.270 nan 0.000 0.470 29 S N 1.617 117.408 115.700 0.151 0.000 2.599 29 S HA 0.647 5.091 4.470 -0.044 0.000 0.294 29 S C -2.371 172.201 174.600 -0.047 0.000 1.094 29 S CA -1.117 57.114 58.200 0.052 0.000 0.931 29 S CB 2.106 65.364 63.200 0.095 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.476 nan 4.420 nan 0.000 0.289 30 P C -0.954 176.149 177.300 -0.328 0.000 1.299 30 P CA -0.406 62.320 63.100 -0.623 0.000 0.766 30 P CB 0.483 31.633 31.700 -0.916 0.000 1.226 31 V N -4.517 115.191 119.914 -0.343 0.000 3.130 31 V HA 0.535 4.628 4.120 -0.044 0.000 0.310 31 V C -0.715 175.293 176.094 -0.144 0.000 1.158 31 V CA -1.128 61.035 62.300 -0.228 0.000 1.029 31 V CB 1.422 33.020 31.823 -0.375 0.000 1.057 31 V HN 0.405 nan 8.190 nan 0.000 0.436 32 D N 1.051 121.371 120.400 -0.133 0.000 2.351 32 D HA 0.398 5.012 4.640 -0.044 0.000 0.251 32 D C -0.324 175.868 176.300 -0.180 0.000 1.137 32 D CA 0.022 53.952 54.000 -0.116 0.000 0.879 32 D CB 0.775 41.516 40.800 -0.099 0.000 1.181 32 D HN 0.631 nan 8.370 nan 0.000 0.448 33 I N 3.656 124.096 120.570 -0.216 0.000 2.291 33 I HA 0.110 4.253 4.170 -0.044 0.000 0.290 33 I C 0.276 176.189 176.117 -0.340 0.000 1.050 33 I CA -0.447 60.625 61.300 -0.380 0.000 1.245 33 I CB 0.909 38.518 38.000 -0.652 0.000 1.405 33 I HN 0.356 nan 8.210 nan 0.000 0.478 34 D N 5.786 126.043 120.400 -0.238 0.000 2.374 34 D HA 0.011 4.625 4.640 -0.044 0.000 0.240 34 D C 1.402 177.615 176.300 -0.145 0.000 1.229 34 D CA -0.046 53.872 54.000 -0.137 0.000 0.895 34 D CB 1.262 42.023 40.800 -0.065 0.000 1.046 34 D HN 0.667 nan 8.370 nan 0.000 0.498 35 T N 1.084 115.537 114.554 -0.168 0.000 2.915 35 T HA -0.167 4.157 4.350 -0.044 0.000 0.269 35 T C 1.436 176.049 174.700 -0.144 0.000 1.071 35 T CA 1.118 63.141 62.100 -0.127 0.000 1.132 35 T CB -0.297 68.522 68.868 -0.083 0.000 0.878 35 T HN 0.488 nan 8.240 nan 0.000 0.479 36 H N 0.347 119.443 119.070 0.043 0.000 2.502 36 H HA 0.164 4.693 4.556 -0.044 0.000 0.283 36 H C 2.236 177.581 175.328 0.028 0.000 1.015 36 H CA 1.459 57.533 56.048 0.042 0.000 1.298 36 H CB 0.129 29.905 29.762 0.023 0.000 1.411 36 H HN 0.350 nan 8.280 nan 0.000 0.556 37 T N -0.119 114.496 114.554 0.100 0.000 3.051 37 T HA 0.225 4.548 4.350 -0.044 0.000 0.255 37 T C 1.058 175.782 174.700 0.040 0.000 1.085 37 T CA 0.386 62.520 62.100 0.057 0.000 1.109 37 T CB -0.057 68.827 68.868 0.026 0.000 0.921 37 T HN 0.350 nan 8.240 nan 0.000 0.488 38 A N 1.979 124.820 122.820 0.034 0.000 2.511 38 A HA 0.368 4.661 4.320 -0.044 0.000 0.242 38 A C 0.278 177.902 177.584 0.066 0.000 1.069 38 A CA 0.104 52.181 52.037 0.066 0.000 0.763 38 A CB 0.106 19.189 19.000 0.139 0.000 1.001 38 A HN 0.313 nan 8.150 nan 0.000 0.498 39 K N 1.675 122.109 120.400 0.056 0.000 2.221 39 K HA 0.346 4.640 4.320 -0.044 0.000 0.258 39 K C -1.062 175.549 176.600 0.018 0.000 0.944 39 K CA -0.665 55.645 56.287 0.038 0.000 0.823 39 K CB 0.886 33.401 32.500 0.025 0.000 1.113 39 K HN 0.677 nan 8.250 nan 0.000 0.431 40 Y N 3.052 123.275 120.300 -0.129 0.000 2.620 40 Y HA -0.001 4.523 4.550 -0.044 0.000 0.330 40 Y C -0.490 175.347 175.900 -0.106 0.000 1.186 40 Y CA 0.195 58.186 58.100 -0.182 0.000 1.467 40 Y CB 0.502 38.855 38.460 -0.177 0.000 1.262 40 Y HN 0.521 nan 8.280 nan 0.000 0.550 41 D N 8.981 128.977 120.400 -0.672 0.000 2.461 41 D HA 0.269 4.883 4.640 -0.044 0.000 0.240 41 D C -2.107 173.689 176.300 -0.840 0.000 1.094 41 D CA -2.418 51.230 54.000 -0.587 0.000 0.868 41 D CB 1.565 42.215 40.800 -0.251 0.000 1.062 41 D HN 0.390 nan 8.370 nan 0.000 0.530 42 P HA -0.074 nan 4.420 nan 0.000 0.237 42 P C 0.868 178.026 177.300 -0.237 0.000 1.178 42 P CA 0.438 63.185 63.100 -0.587 0.000 0.766 42 P CB 0.266 31.788 31.700 -0.297 0.000 0.876 43 S N -1.232 114.343 115.700 -0.208 0.000 2.528 43 S HA 0.075 4.519 4.470 -0.044 0.000 0.219 43 S C 0.953 175.513 174.600 -0.066 0.000 0.985 43 S CA -0.319 57.822 58.200 -0.099 0.000 0.914 43 S CB -1.021 62.133 63.200 -0.076 0.000 0.776 43 S HN 0.026 nan 8.310 nan 0.000 0.526 44 L N 1.986 123.159 121.223 -0.083 0.000 2.485 44 L HA 0.232 4.546 4.340 -0.044 0.000 0.275 44 L C 0.296 177.187 176.870 0.035 0.000 1.207 44 L CA -0.005 54.837 54.840 0.005 0.000 0.855 44 L CB 0.371 42.441 42.059 0.019 0.000 1.114 44 L HN 0.121 nan 8.230 nan 0.000 0.485 45 K N 3.621 124.062 120.400 0.068 0.000 2.095 45 K HA 0.402 4.695 4.320 -0.044 0.000 0.252 45 K C -2.322 174.332 176.600 0.089 0.000 0.977 45 K CA -1.537 54.782 56.287 0.052 0.000 0.900 45 K CB 0.697 33.211 32.500 0.023 0.000 1.060 45 K HN 0.241 nan 8.250 nan 0.000 0.449 46 P HA -0.078 nan 4.420 nan 0.000 0.265 46 P C -0.525 176.804 177.300 0.047 0.000 1.187 46 P CA -0.035 63.112 63.100 0.079 0.000 0.766 46 P CB 0.429 32.148 31.700 0.032 0.000 0.820 47 L N 2.020 123.275 121.223 0.054 0.000 2.453 47 L HA 0.103 4.417 4.340 -0.044 0.000 0.272 47 L C 0.645 177.448 176.870 -0.111 0.000 1.182 47 L CA 0.560 55.343 54.840 -0.096 0.000 0.858 47 L CB 0.530 42.493 42.059 -0.160 0.000 1.120 47 L HN 0.390 nan 8.230 nan 0.000 0.474 48 S N 3.746 119.353 115.700 -0.155 0.000 2.594 48 S HA 0.442 4.886 4.470 -0.044 0.000 0.322 48 S C -0.711 173.749 174.600 -0.233 0.000 1.085 48 S CA -0.657 57.450 58.200 -0.155 0.000 1.116 48 S CB 0.880 64.012 63.200 -0.114 0.000 0.979 48 S HN 0.319 nan 8.310 nan 0.000 0.465 49 V N 5.335 125.079 119.914 -0.284 0.000 2.311 49 V HA 0.449 4.542 4.120 -0.044 0.000 0.275 49 V C -0.200 175.635 176.094 -0.431 0.000 1.022 49 V CA -0.553 61.457 62.300 -0.482 0.000 0.830 49 V CB 1.214 32.689 31.823 -0.580 0.000 1.012 49 V HN 0.882 nan 8.190 nan 0.000 0.452 50 S N 5.161 120.664 115.700 -0.327 0.000 2.516 50 S HA 0.468 4.911 4.470 -0.044 0.000 0.268 50 S C -0.282 174.368 174.600 0.084 0.000 1.251 50 S CA -0.404 57.727 58.200 -0.114 0.000 1.153 50 S CB 0.272 63.440 63.200 -0.054 0.000 1.009 50 S HN 0.647 nan 8.310 nan 0.000 0.479 51 Y N 1.750 122.034 120.300 -0.026 0.000 2.531 51 Y HA 0.115 4.640 4.550 -0.042 0.000 0.249 51 Y C 1.860 177.760 175.900 0.000 0.000 1.168 51 Y CA -1.392 56.698 58.100 -0.017 0.000 1.226 51 Y CB -0.162 38.283 38.460 -0.025 0.000 1.177 51 Y HN 0.600 nan 8.280 nan 0.000 0.527 52 D N -0.571 119.910 120.400 0.134 0.000 2.218 52 D HA -0.169 4.444 4.640 -0.044 0.000 0.204 52 D C 0.739 177.085 176.300 0.075 0.000 0.976 52 D CA 1.108 55.156 54.000 0.080 0.000 0.853 52 D CB 0.082 40.907 40.800 0.043 0.000 0.939 52 D HN 0.244 nan 8.370 nan 0.000 0.481 53 Q N 0.424 120.275 119.800 0.084 0.000 2.201 53 Q HA 0.365 4.678 4.340 -0.044 0.000 0.217 53 Q C 0.129 176.189 176.000 0.101 0.000 0.860 53 Q CA -0.265 55.583 55.803 0.076 0.000 0.984 53 Q CB 0.868 29.642 28.738 0.059 0.000 1.095 53 Q HN 0.329 nan 8.270 nan 0.000 0.477 54 A N 1.043 123.937 122.820 0.124 0.000 2.540 54 A HA 0.207 4.501 4.320 -0.044 0.000 0.239 54 A C 0.127 177.860 177.584 0.248 0.000 1.061 54 A CA 0.555 52.699 52.037 0.179 0.000 0.758 54 A CB 0.234 19.314 19.000 0.133 0.000 0.991 54 A HN 0.103 nan 8.150 nan 0.000 0.502 55 T N 2.693 117.442 114.554 0.325 0.000 2.977 55 T HA 0.419 4.743 4.350 -0.044 0.000 0.346 55 T C 0.298 175.057 174.700 0.098 0.000 1.140 55 T CA 0.001 62.212 62.100 0.186 0.000 1.040 55 T CB 0.260 69.196 68.868 0.114 0.000 1.046 55 T HN 0.942 nan 8.240 nan 0.000 0.494 56 S N 3.034 118.658 115.700 -0.126 0.000 2.585 56 S HA 0.492 4.936 4.470 -0.044 0.000 0.273 56 S C 0.840 175.282 174.600 -0.263 0.000 1.339 56 S CA -0.729 57.101 58.200 -0.616 0.000 1.028 56 S CB 0.881 63.748 63.200 -0.554 0.000 0.906 56 S HN 0.579 nan 8.310 nan 0.000 0.528 57 L N 0.301 121.370 121.223 -0.256 0.000 2.663 57 L HA 0.494 4.807 4.340 -0.044 0.000 0.218 57 L C 1.107 177.948 176.870 -0.047 0.000 1.043 57 L CA -0.022 54.756 54.840 -0.103 0.000 0.876 57 L CB 0.265 42.284 42.059 -0.068 0.000 1.263 57 L HN 0.734 nan 8.230 nan 0.000 0.486 58 R N -0.115 120.352 120.500 -0.055 0.000 2.692 58 R HA 0.539 4.853 4.340 -0.044 0.000 0.269 58 R C -2.103 174.150 176.300 -0.079 0.000 1.030 58 R CA -0.562 55.527 56.100 -0.018 0.000 0.882 58 R CB 2.717 32.993 30.300 -0.041 0.000 1.250 58 R HN -0.025 nan 8.270 nan 0.000 0.465 59 I N 3.405 123.903 120.570 -0.119 0.000 2.545 59 I HA 0.477 4.621 4.170 -0.044 0.000 0.292 59 I C -1.799 174.235 176.117 -0.139 0.000 1.040 59 I CA -1.114 60.044 61.300 -0.237 0.000 1.068 59 I CB 1.828 39.492 38.000 -0.560 0.000 1.251 59 I HN 0.567 nan 8.210 nan 0.000 0.424 60 L N 7.991 129.168 121.223 -0.077 0.000 2.409 60 L HA 0.517 4.831 4.340 -0.044 0.000 0.272 60 L C -1.080 175.807 176.870 0.028 0.000 0.980 60 L CA -0.281 54.539 54.840 -0.033 0.000 0.826 60 L CB 1.632 43.674 42.059 -0.027 0.000 1.268 60 L HN 0.589 nan 8.230 nan 0.000 0.407 61 N N 2.898 121.610 118.700 0.019 0.000 2.406 61 N HA 0.120 4.834 4.740 -0.044 0.000 0.251 61 N C -0.077 175.448 175.510 0.026 0.000 1.069 61 N CA -0.112 52.973 53.050 0.059 0.000 0.947 61 N CB 0.685 39.190 38.487 0.029 0.000 1.111 61 N HN 0.773 nan 8.380 nan 0.000 0.497 62 N N 3.001 121.724 118.700 0.038 0.000 2.268 62 N HA 0.156 4.869 4.740 -0.044 0.000 0.204 62 N C 1.039 176.487 175.510 -0.103 0.000 1.124 62 N CA 0.273 53.325 53.050 0.005 0.000 0.838 62 N CB 0.090 38.612 38.487 0.058 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N -0.442 108.295 108.800 -0.104 0.000 2.199 63 G HA2 -0.339 3.595 3.960 -0.044 0.000 0.254 63 G HA3 -0.339 3.595 3.960 -0.044 0.000 0.254 63 G C 0.591 175.305 174.900 -0.310 0.000 0.982 63 G CA 0.670 45.625 45.100 -0.242 0.000 0.632 63 G HN 0.622 nan 8.290 nan 0.000 0.529 64 H N -0.487 118.678 119.070 0.158 0.000 3.266 64 H HA 0.674 5.235 4.556 0.008 0.000 0.246 64 H C 1.128 176.569 175.328 0.188 0.000 0.998 64 H CA 0.877 57.087 56.048 0.270 0.000 1.152 64 H CB 0.963 30.853 29.762 0.214 0.000 1.466 64 H HN 0.982 nan 8.280 nan 0.000 0.481 65 A N 0.482 123.413 122.820 0.185 0.000 2.506 65 A HA 0.508 4.802 4.320 -0.044 0.000 0.305 65 A C -1.824 175.852 177.584 0.154 0.000 1.166 65 A CA -0.807 51.275 52.037 0.074 0.000 0.638 65 A CB 0.405 19.351 19.000 -0.090 0.000 1.336 65 A HN 0.174 nan 8.150 nan 0.000 0.493 66 F N 0.026 120.073 119.950 0.160 0.000 2.495 66 F HA 0.825 5.313 4.527 -0.065 0.000 0.327 66 F C -0.602 175.212 175.800 0.024 0.000 1.103 66 F CA -1.287 56.728 58.000 0.025 0.000 0.949 66 F CB 1.211 40.162 39.000 -0.082 0.000 1.142 66 F HN 0.269 nan 8.300 nan 0.000 0.457 67 N N 2.182 120.927 118.700 0.075 0.000 2.408 67 N HA 0.426 5.140 4.740 -0.044 0.000 0.280 67 N C -1.194 174.236 175.510 -0.133 0.000 1.002 67 N CA -0.637 52.394 53.050 -0.032 0.000 0.907 67 N CB 2.265 40.734 38.487 -0.029 0.000 1.161 67 N HN 0.543 nan 8.380 nan 0.000 0.488 68 V N 2.414 122.094 119.914 -0.389 0.000 2.385 68 V HA 0.189 4.282 4.120 -0.044 0.000 0.269 68 V C 0.425 176.301 176.094 -0.363 0.000 1.043 68 V CA -0.438 61.523 62.300 -0.566 0.000 0.906 68 V CB 0.358 31.504 31.823 -1.129 0.000 0.995 68 V HN 0.526 nan 8.190 nan 0.000 0.467 69 E N 4.063 124.100 120.200 -0.272 0.000 2.231 69 E HA 0.600 4.924 4.350 -0.044 0.000 0.277 69 E C -1.265 175.167 176.600 -0.281 0.000 0.999 69 E CA -0.375 55.950 56.400 -0.125 0.000 0.827 69 E CB 1.733 31.381 29.700 -0.087 0.000 1.101 69 E HN 0.496 nan 8.360 nan 0.000 0.393 70 F N 0.544 120.489 119.950 -0.007 0.000 2.556 70 F HA 0.169 4.670 4.527 -0.044 0.000 0.327 70 F C 0.297 176.123 175.800 0.044 0.000 1.059 70 F CA -1.071 56.945 58.000 0.028 0.000 0.953 70 F CB 1.210 40.221 39.000 0.019 0.000 1.227 70 F HN 0.302 nan 8.300 nan 0.000 0.478 71 D N 1.510 122.038 120.400 0.213 0.000 2.346 71 D HA 0.069 4.683 4.640 -0.044 0.000 0.260 71 D C -0.127 176.294 176.300 0.201 0.000 1.252 71 D CA -0.066 54.033 54.000 0.164 0.000 0.895 71 D CB 0.325 41.197 40.800 0.119 0.000 1.097 71 D HN 0.505 nan 8.370 nan 0.000 0.489 72 D N 1.030 121.565 120.400 0.224 0.000 2.559 72 D HA -0.037 4.577 4.640 -0.044 0.000 0.234 72 D C 0.778 177.251 176.300 0.288 0.000 1.226 72 D CA -0.240 53.919 54.000 0.265 0.000 0.830 72 D CB -0.354 40.715 40.800 0.448 0.000 1.028 72 D HN 0.183 nan 8.370 nan 0.000 0.492 73 S N -1.169 114.649 115.700 0.197 0.000 2.593 73 S HA 0.089 4.533 4.470 -0.044 0.000 0.217 73 S C 0.590 175.266 174.600 0.127 0.000 0.966 73 S CA -0.129 58.175 58.200 0.172 0.000 0.914 73 S CB -0.011 63.262 63.200 0.122 0.000 0.776 73 S HN 0.281 nan 8.310 nan 0.000 0.523 74 Q N -0.063 119.797 119.800 0.099 0.000 2.534 74 Q HA 0.315 4.629 4.340 -0.044 0.000 0.290 74 Q C -1.941 174.071 176.000 0.020 0.000 0.991 74 Q CA -0.951 54.886 55.803 0.056 0.000 0.783 74 Q CB 1.016 29.784 28.738 0.050 0.000 1.470 74 Q HN 0.055 nan 8.270 nan 0.000 0.406 75 D N 1.838 122.233 120.400 -0.009 0.000 2.541 75 D HA 0.063 4.676 4.640 -0.044 0.000 0.231 75 D C 0.149 176.451 176.300 0.003 0.000 1.163 75 D CA 0.552 54.533 54.000 -0.032 0.000 1.077 75 D CB 0.430 41.203 40.800 -0.045 0.000 1.110 75 D HN 0.304 nan 8.370 nan 0.000 0.499 76 K N 0.527 120.941 120.400 0.023 0.000 2.167 76 K HA 0.246 4.539 4.320 -0.044 0.000 0.214 76 K C 0.749 177.387 176.600 0.064 0.000 1.024 76 K CA 0.088 56.406 56.287 0.051 0.000 0.951 76 K CB 0.322 32.869 32.500 0.077 0.000 0.907 76 K HN 0.149 nan 8.250 nan 0.000 0.459 77 A N 2.409 125.267 122.820 0.063 0.000 2.260 77 A HA 0.467 4.760 4.320 -0.044 0.000 0.312 77 A C -0.344 177.339 177.584 0.166 0.000 1.321 77 A CA -0.536 51.577 52.037 0.125 0.000 0.928 77 A CB 0.158 19.102 19.000 -0.093 0.000 1.158 77 A HN 0.162 nan 8.150 nan 0.000 0.542 78 V N 0.969 120.996 119.914 0.189 0.000 2.962 78 V HA 0.858 4.951 4.120 -0.044 0.000 0.313 78 V C -1.017 175.082 176.094 0.009 0.000 1.099 78 V CA -1.048 61.313 62.300 0.101 0.000 0.971 78 V CB 1.661 33.484 31.823 0.000 0.000 1.028 78 V HN 0.825 nan 8.190 nan 0.000 0.430 79 L N 3.037 124.201 121.223 -0.097 0.000 2.322 79 L HA 0.834 5.148 4.340 -0.044 0.000 0.281 79 L C -0.235 176.525 176.870 -0.183 0.000 1.014 79 L CA 0.140 54.799 54.840 -0.301 0.000 0.815 79 L CB 1.322 42.935 42.059 -0.744 0.000 1.247 79 L HN 0.977 nan 8.230 nan 0.000 0.421 80 K N 2.799 123.090 120.400 -0.183 0.000 2.499 80 K HA 0.845 5.139 4.320 -0.044 0.000 0.277 80 K C -0.368 176.148 176.600 -0.140 0.000 1.025 80 K CA -0.661 55.561 56.287 -0.108 0.000 0.900 80 K CB 1.654 34.114 32.500 -0.066 0.000 1.494 80 K HN 0.882 nan 8.250 nan 0.000 0.442 81 G N -0.031 108.714 108.800 -0.091 0.000 2.642 81 G HA2 0.087 4.020 3.960 -0.044 0.000 0.231 81 G HA3 0.087 4.020 3.960 -0.044 0.000 0.231 81 G C 0.494 175.329 174.900 -0.108 0.000 1.338 81 G CA 0.070 45.123 45.100 -0.079 0.000 0.883 81 G HN 1.353 nan 8.290 nan 0.000 0.570 82 G N -0.739 108.028 108.800 -0.055 0.000 2.611 82 G HA2 -0.080 3.853 3.960 -0.044 0.000 0.301 82 G HA3 -0.080 3.853 3.960 -0.044 0.000 0.301 82 G C -0.336 174.570 174.900 0.011 0.000 1.233 82 G CA 1.752 46.844 45.100 -0.013 0.000 0.993 82 G HN 1.562 nan 8.290 nan 0.000 0.553 83 P HA 0.236 nan 4.420 nan 0.000 0.249 83 P C 0.729 178.003 177.300 -0.044 0.000 1.229 83 P CA 0.382 63.481 63.100 -0.002 0.000 0.788 83 P CB 0.035 31.739 31.700 0.008 0.000 1.072 84 L N 0.458 121.624 121.223 -0.095 0.000 2.375 84 L HA 0.340 4.654 4.340 -0.044 0.000 0.271 84 L C 0.312 177.199 176.870 0.028 0.000 1.107 84 L CA -0.465 54.335 54.840 -0.067 0.000 0.806 84 L CB 0.421 42.369 42.059 -0.184 0.000 1.146 84 L HN -0.266 nan 8.230 nan 0.000 0.447 85 D N 2.065 122.524 120.400 0.098 0.000 2.280 85 D HA 0.564 5.177 4.640 -0.044 0.000 0.236 85 D C 0.445 176.798 176.300 0.088 0.000 1.082 85 D CA 0.498 54.538 54.000 0.067 0.000 0.834 85 D CB 1.774 42.601 40.800 0.046 0.000 1.100 85 D HN 0.765 nan 8.370 nan 0.000 0.486 86 G N 1.981 110.799 108.800 0.030 0.000 2.627 86 G HA2 -0.125 3.808 3.960 -0.044 0.000 0.214 86 G HA3 -0.125 3.808 3.960 -0.044 0.000 0.214 86 G C -0.645 174.267 174.900 0.020 0.000 1.331 86 G CA -0.803 44.279 45.100 -0.031 0.000 0.891 86 G HN 0.472 nan 8.290 nan 0.000 0.539 87 T N 0.758 115.251 114.554 -0.103 0.000 2.807 87 T HA 0.637 4.961 4.350 -0.044 0.000 0.279 87 T C -1.289 173.295 174.700 -0.194 0.000 0.993 87 T CA -0.098 61.958 62.100 -0.073 0.000 0.970 87 T CB 1.242 70.038 68.868 -0.121 0.000 0.950 87 T HN 0.531 nan 8.240 nan 0.000 0.441 88 Y N 1.737 121.927 120.300 -0.183 0.000 2.341 88 Y HA 0.490 5.013 4.550 -0.046 0.000 0.338 88 Y C 0.745 176.533 175.900 -0.186 0.000 0.965 88 Y CA -1.133 56.854 58.100 -0.189 0.000 1.108 88 Y CB 1.262 39.644 38.460 -0.130 0.000 1.180 88 Y HN 0.312 nan 8.280 nan 0.000 0.458 89 R N 2.618 122.939 120.500 -0.298 0.000 2.297 89 R HA 0.360 4.673 4.340 -0.044 0.000 0.308 89 R C -0.895 175.319 176.300 -0.144 0.000 1.029 89 R CA -1.172 54.735 56.100 -0.322 0.000 0.929 89 R CB 1.364 31.200 30.300 -0.773 0.000 1.046 89 R HN 0.574 nan 8.270 nan 0.000 0.461 90 L N 4.401 125.613 121.223 -0.018 0.000 2.462 90 L HA 0.061 4.375 4.340 -0.044 0.000 0.272 90 L C 0.686 177.503 176.870 -0.088 0.000 1.166 90 L CA 0.850 55.540 54.840 -0.250 0.000 0.880 90 L CB 0.447 42.216 42.059 -0.484 0.000 1.142 90 L HN 0.780 nan 8.230 nan 0.000 0.473 91 I N 2.484 123.065 120.570 0.018 0.000 3.445 91 I HA 0.171 4.315 4.170 -0.044 0.000 0.288 91 I C -0.343 175.876 176.117 0.170 0.000 1.198 91 I CA 0.037 61.448 61.300 0.184 0.000 1.417 91 I CB 0.287 38.451 38.000 0.273 0.000 1.205 91 I HN 0.885 nan 8.210 nan 0.000 0.448 92 Q N 0.427 120.286 119.800 0.098 0.000 2.578 92 Q HA 0.386 4.699 4.340 -0.044 0.000 0.284 92 Q C -1.173 174.913 176.000 0.143 0.000 0.960 92 Q CA -0.799 55.101 55.803 0.161 0.000 0.809 92 Q CB 1.234 30.011 28.738 0.064 0.000 1.462 92 Q HN 0.175 nan 8.270 nan 0.000 0.392 93 F N -1.174 118.861 119.950 0.142 0.000 2.598 93 F HA 0.942 5.447 4.527 -0.037 0.000 0.327 93 F C -0.483 175.288 175.800 -0.047 0.000 1.057 93 F CA -0.631 57.340 58.000 -0.049 0.000 0.957 93 F CB 1.839 40.769 39.000 -0.117 0.000 1.278 93 F HN 0.869 nan 8.300 nan 0.000 0.484 94 H N -1.034 118.069 119.070 0.054 0.000 2.918 94 H HA 0.598 5.131 4.556 -0.038 0.000 0.303 94 H C -2.300 172.809 175.328 -0.365 0.000 1.380 94 H CA -1.171 54.761 56.048 -0.192 0.000 1.134 94 H CB 1.552 31.209 29.762 -0.174 0.000 1.842 94 H HN 0.657 nan 8.280 nan 0.000 0.533 95 F N -0.102 119.772 119.950 -0.126 0.000 2.611 95 F HA 0.473 4.970 4.527 -0.051 0.000 0.324 95 F C 0.198 176.017 175.800 0.032 0.000 1.061 95 F CA -0.689 57.337 58.000 0.043 0.000 0.954 95 F CB 1.882 40.994 39.000 0.186 0.000 1.301 95 F HN 0.403 nan 8.300 nan 0.000 0.482 96 H N 0.105 119.491 119.070 0.526 0.000 2.538 96 H HA 0.423 4.956 4.556 -0.038 0.000 0.353 96 H C -1.395 174.271 175.328 0.564 0.000 1.109 96 H CA -0.881 55.383 56.048 0.359 0.000 1.192 96 H CB 2.169 32.095 29.762 0.274 0.000 1.555 96 H HN 0.824 nan 8.280 nan 0.000 0.518 97 W N 1.058 122.600 121.300 0.403 0.000 2.988 97 W HA 0.642 5.266 4.660 -0.060 0.000 0.355 97 W C -0.933 175.790 176.519 0.341 0.000 1.233 97 W CA -1.341 56.205 57.345 0.334 0.000 1.176 97 W CB 0.480 30.165 29.460 0.375 0.000 1.477 97 W HN 0.708 nan 8.180 nan 0.000 0.582 98 G N -0.192 108.895 108.800 0.478 0.000 2.601 98 G HA2 0.424 4.358 3.960 -0.044 0.000 0.317 98 G HA3 0.424 4.358 3.960 -0.044 0.000 0.317 98 G C 0.309 175.436 174.900 0.379 0.000 1.246 98 G CA -0.404 44.922 45.100 0.377 0.000 1.012 98 G HN 0.968 nan 8.290 nan 0.000 0.494 99 S N -1.378 114.501 115.700 0.298 0.000 2.496 99 S HA 0.246 4.689 4.470 -0.044 0.000 0.224 99 S C 0.657 175.363 174.600 0.177 0.000 0.996 99 S CA 0.195 58.534 58.200 0.231 0.000 0.927 99 S CB -0.364 62.953 63.200 0.194 0.000 0.774 99 S HN 0.327 nan 8.310 nan 0.000 0.524 100 L N 0.389 121.709 121.223 0.161 0.000 2.376 100 L HA 0.511 4.825 4.340 -0.044 0.000 0.258 100 L C -0.105 176.816 176.870 0.086 0.000 1.013 100 L CA -0.917 53.985 54.840 0.105 0.000 0.822 100 L CB 1.385 43.494 42.059 0.084 0.000 1.388 100 L HN -0.219 nan 8.230 nan 0.000 0.413 101 D N 1.029 121.459 120.400 0.051 0.000 2.264 101 D HA -0.064 4.550 4.640 -0.044 0.000 0.208 101 D C 1.745 178.048 176.300 0.006 0.000 0.966 101 D CA 1.201 55.221 54.000 0.034 0.000 0.864 101 D CB 0.092 40.901 40.800 0.015 0.000 0.933 101 D HN 0.821 nan 8.370 nan 0.000 0.499 102 G N 0.097 108.894 108.800 -0.005 0.000 2.848 102 G HA2 -0.042 3.892 3.960 -0.044 0.000 0.208 102 G HA3 -0.042 3.892 3.960 -0.044 0.000 0.208 102 G C 0.467 175.316 174.900 -0.086 0.000 1.152 102 G CA 0.070 45.142 45.100 -0.047 0.000 0.789 102 G HN 0.362 nan 8.290 nan 0.000 0.531 103 Q N -3.523 116.227 119.800 -0.084 0.000 2.575 103 Q HA 0.594 4.907 4.340 -0.044 0.000 0.290 103 Q C 0.080 175.925 176.000 -0.259 0.000 0.963 103 Q CA -0.516 55.137 55.803 -0.251 0.000 0.783 103 Q CB 1.432 30.064 28.738 -0.178 0.000 1.467 103 Q HN 0.381 nan 8.270 nan 0.000 0.402 104 G N 0.556 108.931 108.800 -0.709 0.000 3.345 104 G HA2 -0.164 3.770 3.960 -0.044 0.000 0.199 104 G HA3 -0.164 3.770 3.960 -0.044 0.000 0.199 104 G C 0.084 174.830 174.900 -0.255 0.000 1.057 104 G CA 0.089 44.957 45.100 -0.386 0.000 0.865 104 G HN 1.142 nan 8.290 nan 0.000 0.449 105 S N 0.498 116.096 115.700 -0.169 0.000 2.593 105 S HA 0.604 5.048 4.470 -0.044 0.000 0.269 105 S C 0.830 175.436 174.600 0.010 0.000 1.334 105 S CA 0.638 58.903 58.200 0.108 0.000 1.015 105 S CB 2.094 65.514 63.200 0.367 0.000 0.912 105 S HN 0.380 nan 8.310 nan 0.000 0.541 106 E N 0.686 120.985 120.200 0.166 0.000 2.057 106 E HA 0.042 4.366 4.350 -0.044 0.000 0.191 106 E C -0.085 176.497 176.600 -0.030 0.000 0.959 106 E CA 0.375 56.823 56.400 0.080 0.000 0.828 106 E CB -0.267 29.422 29.700 -0.018 0.000 0.800 106 E HN 0.781 nan 8.360 nan 0.000 0.460 107 H N 0.791 119.961 119.070 0.166 0.000 2.771 107 H HA 0.085 4.615 4.556 -0.045 0.000 0.364 107 H C 0.150 175.626 175.328 0.247 0.000 1.133 107 H CA 0.642 56.799 56.048 0.181 0.000 1.423 107 H CB 0.719 30.627 29.762 0.243 0.000 1.425 107 H HN 0.070 nan 8.280 nan 0.000 0.606 108 T N -1.217 113.452 114.554 0.192 0.000 2.916 108 T HA 0.623 4.946 4.350 -0.044 0.000 0.292 108 T C -0.884 173.790 174.700 -0.043 0.000 1.055 108 T CA -1.033 61.079 62.100 0.021 0.000 1.009 108 T CB 1.278 70.113 68.868 -0.055 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.362 122.195 119.914 -0.135 0.000 2.376 109 V HA 0.352 4.445 4.120 -0.044 0.000 0.287 109 V C -0.570 175.439 176.094 -0.141 0.000 1.015 109 V CA -0.686 61.511 62.300 -0.171 0.000 0.834 109 V CB 0.818 32.575 31.823 -0.111 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.883 125.203 120.400 -0.133 0.000 2.701 110 D HA -0.187 4.427 4.640 -0.044 0.000 0.235 110 D C 1.064 177.316 176.300 -0.079 0.000 1.155 110 D CA 1.002 54.956 54.000 -0.076 0.000 0.649 110 D CB -0.458 40.324 40.800 -0.031 0.000 1.050 110 D HN 0.838 nan 8.370 nan 0.000 0.425 111 K N -2.856 117.488 120.400 -0.093 0.000 3.547 111 K HA -0.260 4.034 4.320 -0.044 0.000 0.309 111 K C 0.589 177.114 176.600 -0.124 0.000 1.324 111 K CA 1.292 57.525 56.287 -0.089 0.000 0.988 111 K CB -1.374 31.088 32.500 -0.064 0.000 1.261 111 K HN 0.581 nan 8.250 nan 0.000 0.444 112 K N 2.566 122.865 120.400 -0.169 0.000 2.379 112 K HA 0.108 4.401 4.320 -0.044 0.000 0.284 112 K C -0.440 175.976 176.600 -0.306 0.000 1.044 112 K CA 0.181 56.310 56.287 -0.264 0.000 0.974 112 K CB 0.471 32.756 32.500 -0.358 0.000 0.962 112 K HN -0.007 nan 8.250 nan 0.000 0.474 113 K N 3.665 123.885 120.400 -0.301 0.000 2.183 113 K HA 0.165 4.459 4.320 -0.044 0.000 0.274 113 K C -0.828 175.574 176.600 -0.331 0.000 1.009 113 K CA -0.530 55.590 56.287 -0.278 0.000 0.888 113 K CB 0.806 33.128 32.500 -0.296 0.000 1.078 113 K HN 0.389 nan 8.250 nan 0.000 0.459 114 Y N 0.110 120.298 120.300 -0.188 0.000 2.334 114 Y HA 0.151 4.674 4.550 -0.045 0.000 0.325 114 Y C 1.474 177.354 175.900 -0.034 0.000 1.308 114 Y CA -0.127 57.918 58.100 -0.091 0.000 1.389 114 Y CB 0.976 39.424 38.460 -0.021 0.000 1.328 114 Y HN 0.726 nan 8.280 nan 0.000 0.532 115 A N 0.836 123.779 122.820 0.205 0.000 2.015 115 A HA 0.362 4.656 4.320 -0.044 0.000 0.219 115 A C 0.774 178.496 177.584 0.229 0.000 1.163 115 A CA 1.559 53.684 52.037 0.146 0.000 0.646 115 A CB -0.539 18.529 19.000 0.114 0.000 0.806 115 A HN 0.752 nan 8.150 nan 0.000 0.448 116 A N -1.731 121.276 122.820 0.312 0.000 2.540 116 A HA 0.661 4.955 4.320 -0.044 0.000 0.291 116 A C -1.061 176.786 177.584 0.438 0.000 1.083 116 A CA -0.200 52.090 52.037 0.422 0.000 0.650 116 A CB 0.686 19.978 19.000 0.487 0.000 1.292 116 A HN 0.223 nan 8.150 nan 0.000 0.435 117 E N -0.010 120.465 120.200 0.459 0.000 2.291 117 E HA 0.495 4.819 4.350 -0.044 0.000 0.276 117 E C -2.038 174.666 176.600 0.173 0.000 0.896 117 E CA -0.649 55.929 56.400 0.298 0.000 0.774 117 E CB 1.737 31.586 29.700 0.248 0.000 1.227 117 E HN 0.791 nan 8.360 nan 0.000 0.413 118 L N 4.701 125.951 121.223 0.044 0.000 2.292 118 L HA 0.415 4.728 4.340 -0.044 0.000 0.284 118 L C -1.439 175.343 176.870 -0.146 0.000 1.065 118 L CA -0.025 54.635 54.840 -0.300 0.000 0.806 118 L CB 0.858 42.742 42.059 -0.292 0.000 1.175 118 L HN 0.624 nan 8.230 nan 0.000 0.431 119 H N 5.578 124.477 119.070 -0.285 0.000 2.587 119 H HA 0.454 4.983 4.556 -0.045 0.000 0.325 119 H C -1.022 174.168 175.328 -0.230 0.000 1.012 119 H CA -0.864 55.075 56.048 -0.182 0.000 1.213 119 H CB 1.337 30.987 29.762 -0.187 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.677 125.925 121.223 0.041 0.000 2.255 120 L HA 0.259 4.573 4.340 -0.044 0.000 0.289 120 L C -0.430 176.384 176.870 -0.094 0.000 1.046 120 L CA -0.616 54.217 54.840 -0.012 0.000 0.816 120 L CB 1.077 43.178 42.059 0.070 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.941 122.764 119.914 -0.152 0.000 2.394 121 V HA 0.399 4.492 4.120 -0.044 0.000 0.282 121 V C -0.533 175.469 176.094 -0.154 0.000 1.031 121 V CA -0.631 61.650 62.300 -0.032 0.000 0.881 121 V CB 1.036 32.948 31.823 0.149 0.000 0.982 121 V HN 0.648 nan 8.190 nan 0.000 0.451 122 H N 3.338 122.503 119.070 0.158 0.000 2.768 122 H HA 0.634 5.166 4.556 -0.041 0.000 0.371 122 H C -0.830 174.728 175.328 0.384 0.000 1.151 122 H CA -0.679 55.484 56.048 0.192 0.000 1.165 122 H CB 1.580 31.400 29.762 0.096 0.000 1.722 122 H HN 0.777 nan 8.280 nan 0.000 0.543 123 W N 1.208 122.747 121.300 0.399 0.000 2.689 123 W HA 0.452 5.085 4.660 -0.045 0.000 0.340 123 W C -0.727 175.829 176.519 0.061 0.000 1.060 123 W CA -0.899 56.618 57.345 0.287 0.000 1.218 123 W CB 0.971 30.598 29.460 0.277 0.000 1.410 123 W HN 0.449 nan 8.180 nan 0.000 0.528 124 N N 2.796 121.520 118.700 0.039 0.000 2.452 124 N HA 0.038 4.751 4.740 -0.044 0.000 0.266 124 N C 0.490 175.884 175.510 -0.192 0.000 1.175 124 N CA 0.427 53.099 53.050 -0.630 0.000 0.945 124 N CB 1.017 39.146 38.487 -0.595 0.000 1.063 124 N HN 0.530 nan 8.380 nan 0.000 0.472 128 Y N 1.525 121.870 120.300 0.076 0.000 2.458 128 Y HA 0.368 4.891 4.550 -0.044 0.000 0.256 128 Y C 1.747 177.699 175.900 0.088 0.000 1.159 128 Y CA 0.468 58.604 58.100 0.061 0.000 1.261 128 Y CB 1.247 39.723 38.460 0.025 0.000 1.119 128 Y HN 0.452 nan 8.280 nan 0.000 0.524 129 G N 0.707 109.697 108.800 0.317 0.000 2.498 129 G HA2 -0.337 3.597 3.960 -0.044 0.000 0.229 129 G HA3 -0.337 3.597 3.960 -0.044 0.000 0.229 129 G C -0.051 174.904 174.900 0.091 0.000 1.156 129 G CA 0.628 45.873 45.100 0.242 0.000 0.680 129 G HN 0.514 nan 8.290 nan 0.000 0.512 130 D N -2.024 118.225 120.400 -0.252 0.000 2.615 130 D HA 0.568 5.181 4.640 -0.044 0.000 0.267 130 D C 0.550 176.316 176.300 -0.890 0.000 1.236 130 D CA -0.254 53.262 54.000 -0.807 0.000 0.839 130 D CB 0.021 40.614 40.800 -0.345 0.000 1.380 130 D HN 0.284 nan 8.370 nan 0.000 0.433 131 F N 0.939 120.150 119.950 -1.231 0.000 2.134 131 F HA 0.091 4.594 4.527 -0.040 0.000 0.299 131 F C 2.139 177.732 175.800 -0.346 0.000 1.097 131 F CA 2.343 59.864 58.000 -0.798 0.000 1.264 131 F CB -0.357 38.234 39.000 -0.682 0.000 1.001 131 F HN 0.514 nan 8.300 nan 0.000 0.479 132 G N 0.321 109.015 108.800 -0.177 0.000 2.432 132 G HA2 -0.216 3.717 3.960 -0.044 0.000 0.219 132 G HA3 -0.216 3.717 3.960 -0.044 0.000 0.219 132 G C 1.755 176.520 174.900 -0.225 0.000 1.135 132 G CA 0.589 45.592 45.100 -0.162 0.000 0.767 132 G HN 0.196 nan 8.290 nan 0.000 0.550 133 K N 0.663 120.938 120.400 -0.208 0.000 2.116 133 K HA 0.175 4.468 4.320 -0.044 0.000 0.203 133 K C 2.882 179.322 176.600 -0.266 0.000 1.052 133 K CA 0.918 57.096 56.287 -0.181 0.000 0.952 133 K CB -0.423 32.025 32.500 -0.086 0.000 0.729 133 K HN 0.245 nan 8.250 nan 0.000 0.446 134 A N 1.537 124.209 122.820 -0.246 0.000 1.933 134 A HA -0.129 4.164 4.320 -0.044 0.000 0.218 134 A C 2.230 179.614 177.584 -0.333 0.000 1.175 134 A CA 1.862 53.776 52.037 -0.205 0.000 0.628 134 A CB -0.775 18.258 19.000 0.055 0.000 0.814 134 A HN 0.165 nan 8.150 nan 0.000 0.444 135 V N -2.506 117.135 119.914 -0.455 0.000 3.078 135 V HA -0.165 3.928 4.120 -0.044 0.000 0.265 135 V C 1.523 177.463 176.094 -0.258 0.000 1.122 135 V CA 1.879 63.946 62.300 -0.389 0.000 1.141 135 V CB -1.073 30.467 31.823 -0.472 0.000 0.735 135 V HN 0.633 nan 8.190 nan 0.000 0.498 136 Q N 0.193 119.831 119.800 -0.270 0.000 2.365 136 Q HA 0.195 4.509 4.340 -0.044 0.000 0.203 136 Q C -0.070 175.784 176.000 -0.243 0.000 0.929 136 Q CA 0.139 55.812 55.803 -0.216 0.000 0.948 136 Q CB 0.235 28.857 28.738 -0.194 0.000 1.043 136 Q HN 0.661 nan 8.270 nan 0.000 0.505 137 Q N -0.139 119.474 119.800 -0.311 0.000 2.377 137 Q HA 0.233 4.546 4.340 -0.044 0.000 0.271 137 Q C -2.027 173.885 176.000 -0.146 0.000 1.077 137 Q CA -2.275 53.334 55.803 -0.324 0.000 0.820 137 Q CB 1.386 29.676 28.738 -0.747 0.000 1.347 137 Q HN -0.120 nan 8.270 nan 0.000 0.444 138 P HA -0.103 nan 4.420 nan 0.000 0.223 138 P C 0.115 177.441 177.300 0.043 0.000 1.151 138 P CA 1.178 64.277 63.100 -0.002 0.000 0.787 138 P CB 0.345 32.056 31.700 0.019 0.000 0.788 139 D N -1.397 119.064 120.400 0.100 0.000 2.643 139 D HA 0.156 4.769 4.640 -0.044 0.000 0.244 139 D C 1.505 177.996 176.300 0.318 0.000 1.257 139 D CA -0.548 53.572 54.000 0.201 0.000 0.831 139 D CB -0.887 40.048 40.800 0.225 0.000 1.043 139 D HN 0.003 nan 8.370 nan 0.000 0.488 140 G N 0.126 109.035 108.800 0.182 0.000 2.430 140 G HA2 0.126 4.060 3.960 -0.044 0.000 0.216 140 G HA3 0.126 4.060 3.960 -0.044 0.000 0.216 140 G C 0.617 175.701 174.900 0.306 0.000 1.146 140 G CA 0.244 45.467 45.100 0.205 0.000 0.793 140 G HN 0.294 nan 8.290 nan 0.000 0.537 141 L N -0.259 121.114 121.223 0.250 0.000 2.323 141 L HA 0.747 5.060 4.340 -0.044 0.000 0.265 141 L C -0.664 176.256 176.870 0.084 0.000 1.012 141 L CA -1.157 53.839 54.840 0.259 0.000 0.820 141 L CB 2.438 44.540 42.059 0.071 0.000 1.334 141 L HN 0.047 nan 8.230 nan 0.000 0.427 142 A N 1.804 124.596 122.820 -0.045 0.000 2.353 142 A HA 0.739 5.033 4.320 -0.044 0.000 0.299 142 A C -1.109 176.331 177.584 -0.240 0.000 1.089 142 A CA -0.441 51.347 52.037 -0.415 0.000 0.736 142 A CB 1.568 20.019 19.000 -0.915 0.000 1.195 142 A HN 0.335 nan 8.150 nan 0.000 0.447 143 V N 3.354 122.966 119.914 -0.503 0.000 2.384 143 V HA 0.378 4.471 4.120 -0.044 0.000 0.287 143 V C -0.495 175.415 176.094 -0.306 0.000 1.020 143 V CA -0.522 61.485 62.300 -0.489 0.000 0.850 143 V CB 1.336 32.488 31.823 -1.118 0.000 0.987 143 V HN 0.811 nan 8.190 nan 0.000 0.436 144 L N 5.252 126.452 121.223 -0.038 0.000 2.260 144 L HA 0.786 5.099 4.340 -0.044 0.000 0.289 144 L C 0.572 177.517 176.870 0.125 0.000 1.057 144 L CA 0.434 55.285 54.840 0.018 0.000 0.811 144 L CB 0.748 42.839 42.059 0.053 0.000 1.184 144 L HN 0.707 nan 8.230 nan 0.000 0.429 145 G N 6.373 115.278 108.800 0.175 0.000 2.379 145 G HA2 0.651 4.585 3.960 -0.044 0.000 0.327 145 G HA3 0.651 4.585 3.960 -0.044 0.000 0.327 145 G C -0.965 173.902 174.900 -0.055 0.000 1.145 145 G CA -0.451 44.786 45.100 0.229 0.000 0.905 145 G HN 0.597 nan 8.290 nan 0.000 0.466 146 I N 1.584 122.096 120.570 -0.097 0.000 2.499 146 I HA 0.300 4.443 4.170 -0.044 0.000 0.288 146 I C -0.839 175.180 176.117 -0.164 0.000 1.048 146 I CA -0.657 60.554 61.300 -0.149 0.000 1.062 146 I CB 2.103 40.084 38.000 -0.031 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.819 125.733 119.950 -0.060 0.000 2.418 147 F HA 0.388 4.888 4.527 -0.045 0.000 0.341 147 F C -0.022 175.713 175.800 -0.109 0.000 1.120 147 F CA -0.343 57.531 58.000 -0.210 0.000 1.232 147 F CB 0.582 39.053 39.000 -0.880 0.000 1.175 147 F HN 0.146 nan 8.300 nan 0.000 0.569 148 L N 3.044 124.406 121.223 0.232 0.000 2.341 148 L HA 0.441 4.754 4.340 -0.044 0.000 0.278 148 L C -0.308 176.715 176.870 0.254 0.000 1.005 148 L CA -0.771 54.193 54.840 0.207 0.000 0.818 148 L CB 1.707 43.898 42.059 0.220 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.838 122.366 120.400 0.214 0.000 2.281 149 K HA 0.814 5.107 4.320 -0.044 0.000 0.242 149 K C -1.161 175.496 176.600 0.094 0.000 0.971 149 K CA -0.913 55.501 56.287 0.211 0.000 0.834 149 K CB 2.018 34.669 32.500 0.251 0.000 1.181 149 K HN 0.170 nan 8.250 nan 0.000 0.435 150 V N 1.727 121.677 119.914 0.059 0.000 2.406 150 V HA 0.485 4.579 4.120 -0.044 0.000 0.272 150 V C 0.494 176.596 176.094 0.014 0.000 1.043 150 V CA 0.584 62.891 62.300 0.012 0.000 0.915 150 V CB 0.354 32.174 31.823 -0.005 0.000 0.988 150 V HN 1.112 nan 8.190 nan 0.000 0.466 151 G N 3.530 112.333 108.800 0.004 0.000 3.074 151 G HA2 0.198 4.132 3.960 -0.044 0.000 0.127 151 G HA3 0.198 4.132 3.960 -0.044 0.000 0.127 151 G C -0.182 174.718 174.900 -0.001 0.000 1.216 151 G CA -0.106 44.998 45.100 0.006 0.000 1.390 151 G HN 0.538 nan 8.290 nan 0.000 0.676 152 S N 0.956 116.659 115.700 0.005 0.000 2.579 152 S HA 0.559 5.003 4.470 -0.044 0.000 0.275 152 S C 0.738 175.337 174.600 -0.001 0.000 1.345 152 S CA 0.200 58.401 58.200 0.002 0.000 1.031 152 S CB 1.201 64.406 63.200 0.009 0.000 0.892 152 S HN 1.176 nan 8.310 nan 0.000 0.529 153 A N 1.752 124.569 122.820 -0.005 0.000 2.425 153 A HA 0.368 4.661 4.320 -0.044 0.000 0.242 153 A C 0.235 177.827 177.584 0.013 0.000 1.077 153 A CA -0.132 51.901 52.037 -0.006 0.000 0.781 153 A CB 0.017 19.015 19.000 -0.004 0.000 1.020 153 A HN 0.580 nan 8.150 nan 0.000 0.494 154 K N 2.403 122.815 120.400 0.020 0.000 2.268 154 K HA 0.435 4.729 4.320 -0.044 0.000 0.276 154 K C -2.280 174.361 176.600 0.068 0.000 1.080 154 K CA -2.159 54.159 56.287 0.051 0.000 0.910 154 K CB 0.981 33.524 32.500 0.073 0.000 1.163 154 K HN 0.282 nan 8.250 nan 0.000 0.465 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.826 178.192 177.300 0.110 0.000 1.150 155 P CA 1.095 64.237 63.100 0.069 0.000 0.837 155 P CB 0.298 32.026 31.700 0.047 0.000 0.786 156 G N -0.823 108.051 108.800 0.123 0.000 2.679 156 G HA2 -0.160 3.773 3.960 -0.044 0.000 0.212 156 G HA3 -0.160 3.773 3.960 -0.044 0.000 0.212 156 G C 1.258 176.371 174.900 0.355 0.000 1.137 156 G CA 0.077 45.283 45.100 0.178 0.000 0.787 156 G HN 0.221 nan 8.290 nan 0.000 0.534 157 L N -0.136 121.261 121.223 0.291 0.000 2.446 157 L HA 0.251 4.564 4.340 -0.044 0.000 0.219 157 L C 2.509 179.537 176.870 0.263 0.000 1.116 157 L CA 1.126 56.161 54.840 0.325 0.000 0.844 157 L CB -0.000 42.183 42.059 0.207 0.000 0.970 157 L HN 0.207 nan 8.230 nan 0.000 0.457 158 Q N 0.091 120.014 119.800 0.205 0.000 2.124 158 Q HA -0.196 4.118 4.340 -0.044 0.000 0.202 158 Q C 2.072 178.175 176.000 0.171 0.000 0.977 158 Q CA 1.731 57.616 55.803 0.137 0.000 0.850 158 Q CB -0.067 28.728 28.738 0.095 0.000 0.901 158 Q HN 0.434 nan 8.270 nan 0.000 0.429 159 K N -0.857 119.710 120.400 0.280 0.000 2.147 159 K HA -0.095 4.198 4.320 -0.044 0.000 0.205 159 K C 1.932 178.737 176.600 0.341 0.000 1.049 159 K CA 1.289 57.766 56.287 0.317 0.000 0.936 159 K CB -0.040 32.701 32.500 0.402 0.000 0.722 159 K HN 0.100 nan 8.250 nan 0.000 0.446 160 V N 1.354 121.422 119.914 0.257 0.000 2.270 160 V HA -0.223 3.870 4.120 -0.044 0.000 0.245 160 V C 2.404 178.399 176.094 -0.165 0.000 1.043 160 V CA 1.914 64.179 62.300 -0.058 0.000 1.014 160 V CB -0.510 31.317 31.823 0.006 0.000 0.645 160 V HN 0.205 nan 8.190 nan 0.000 0.447 161 V N -1.693 118.203 119.914 -0.029 0.000 2.490 161 V HA -0.198 3.895 4.120 -0.044 0.000 0.250 161 V C 1.972 178.011 176.094 -0.092 0.000 1.061 161 V CA 2.205 64.461 62.300 -0.074 0.000 1.064 161 V CB -0.898 30.920 31.823 -0.008 0.000 0.670 161 V HN 0.450 nan 8.190 nan 0.000 0.461 162 D N 0.100 120.484 120.400 -0.025 0.000 2.312 162 D HA -0.021 4.593 4.640 -0.044 0.000 0.211 162 D C 1.970 178.244 176.300 -0.043 0.000 0.964 162 D CA 1.234 55.223 54.000 -0.019 0.000 0.877 162 D CB 0.556 41.373 40.800 0.028 0.000 0.924 162 D HN 0.457 nan 8.370 nan 0.000 0.515 163 V N 0.500 120.366 119.914 -0.081 0.000 3.608 163 V HA 0.016 4.109 4.120 -0.044 0.000 0.269 163 V C 2.015 177.976 176.094 -0.221 0.000 1.245 163 V CA 0.326 62.557 62.300 -0.114 0.000 1.138 163 V CB -0.126 31.639 31.823 -0.096 0.000 0.841 163 V HN 0.130 nan 8.190 nan 0.000 0.451 164 L N -0.388 120.660 121.223 -0.293 0.000 2.131 164 L HA -0.126 4.187 4.340 -0.044 0.000 0.210 164 L C 2.136 178.885 176.870 -0.202 0.000 1.092 164 L CA 1.477 56.109 54.840 -0.347 0.000 0.759 164 L CB -0.636 41.185 42.059 -0.398 0.000 0.903 164 L HN 0.309 nan 8.230 nan 0.000 0.435 165 D N -0.339 119.978 120.400 -0.137 0.000 2.263 165 D HA -0.135 4.479 4.640 -0.044 0.000 0.208 165 D C 2.255 178.507 176.300 -0.080 0.000 0.971 165 D CA 1.463 55.409 54.000 -0.090 0.000 0.867 165 D CB 0.077 40.839 40.800 -0.062 0.000 0.929 165 D HN 0.351 nan 8.370 nan 0.000 0.492 166 S N -0.144 115.500 115.700 -0.093 0.000 2.558 166 S HA 0.008 4.452 4.470 -0.044 0.000 0.217 166 S C 1.260 175.810 174.600 -0.083 0.000 0.975 166 S CA -0.329 57.827 58.200 -0.073 0.000 0.912 166 S CB -0.402 62.762 63.200 -0.061 0.000 0.776 166 S HN 0.391 nan 8.310 nan 0.000 0.526 167 I N -2.099 118.402 120.570 -0.114 0.000 3.061 167 I HA 0.516 4.659 4.170 -0.044 0.000 0.341 167 I C 0.950 177.017 176.117 -0.083 0.000 1.457 167 I CA -0.767 60.472 61.300 -0.103 0.000 0.921 167 I CB 0.533 38.450 38.000 -0.139 0.000 1.845 167 I HN -0.056 nan 8.210 nan 0.000 0.535 168 K N 1.648 122.009 120.400 -0.064 0.000 2.097 168 K HA -0.041 4.253 4.320 -0.044 0.000 0.206 168 K C 0.706 177.292 176.600 -0.023 0.000 1.049 168 K CA 1.856 58.115 56.287 -0.047 0.000 0.933 168 K CB 0.113 32.591 32.500 -0.036 0.000 0.717 168 K HN 0.702 nan 8.250 nan 0.000 0.442 169 T N -1.456 113.086 114.554 -0.020 0.000 2.932 169 T HA 0.246 4.570 4.350 -0.044 0.000 0.289 169 T C -0.654 174.040 174.700 -0.010 0.000 1.039 169 T CA -1.094 61.001 62.100 -0.008 0.000 1.024 169 T CB 1.909 70.773 68.868 -0.007 0.000 1.090 169 T HN 0.078 nan 8.240 nan 0.000 0.496 170 K N 0.288 120.683 120.400 -0.008 0.000 2.491 170 K HA 0.292 4.586 4.320 -0.044 0.000 0.279 170 K C 1.412 177.995 176.600 -0.030 0.000 1.026 170 K CA 1.384 57.656 56.287 -0.025 0.000 1.070 170 K CB -0.690 31.781 32.500 -0.047 0.000 0.887 170 K HN 1.133 nan 8.250 nan 0.000 0.481 171 G N 3.030 111.813 108.800 -0.029 0.000 2.213 171 G HA2 -0.203 3.730 3.960 -0.044 0.000 0.236 171 G HA3 -0.203 3.730 3.960 -0.044 0.000 0.236 171 G C -0.299 174.586 174.900 -0.025 0.000 0.991 171 G CA -0.133 44.951 45.100 -0.027 0.000 0.629 171 G HN 0.545 nan 8.290 nan 0.000 0.517 172 K N 1.435 121.819 120.400 -0.026 0.000 2.218 172 K HA 0.599 4.893 4.320 -0.044 0.000 0.276 172 K C 0.489 177.065 176.600 -0.040 0.000 1.022 172 K CA 0.557 56.825 56.287 -0.032 0.000 0.946 172 K CB 1.547 34.025 32.500 -0.037 0.000 1.000 172 K HN 0.735 nan 8.250 nan 0.000 0.468 173 S N -0.195 115.480 115.700 -0.041 0.000 2.632 173 S HA 0.873 5.317 4.470 -0.044 0.000 0.289 173 S C -1.088 173.484 174.600 -0.048 0.000 1.115 173 S CA -0.982 57.188 58.200 -0.050 0.000 0.889 173 S CB 2.207 65.383 63.200 -0.039 0.000 1.116 173 S HN 0.618 nan 8.310 nan 0.000 0.486 174 A N 0.663 123.451 122.820 -0.052 0.000 2.549 174 A HA 0.700 4.994 4.320 -0.044 0.000 0.297 174 A C -1.206 176.387 177.584 0.015 0.000 1.061 174 A CA -0.775 51.248 52.037 -0.023 0.000 0.690 174 A CB 0.976 19.957 19.000 -0.033 0.000 1.287 174 A HN 0.837 nan 8.150 nan 0.000 0.402 175 D N -0.038 120.383 120.400 0.034 0.000 2.488 175 D HA 0.342 4.955 4.640 -0.044 0.000 0.238 175 D C -0.886 175.507 176.300 0.154 0.000 1.138 175 D CA 1.748 55.780 54.000 0.054 0.000 0.873 175 D CB 0.161 40.976 40.800 0.024 0.000 1.183 175 D HN 0.330 nan 8.370 nan 0.000 0.458 176 F N 2.590 122.487 119.950 -0.089 0.000 2.766 176 F HA 0.158 4.665 4.527 -0.033 0.000 0.355 176 F C -0.307 175.446 175.800 -0.079 0.000 1.434 176 F CA -0.483 57.461 58.000 -0.093 0.000 1.139 176 F CB 0.211 39.117 39.000 -0.157 0.000 1.816 176 F HN 0.219 nan 8.300 nan 0.000 0.600 177 T N -1.716 112.734 114.554 -0.173 0.000 2.874 177 T HA 0.339 4.663 4.350 -0.044 0.000 0.281 177 T C 0.518 175.101 174.700 -0.195 0.000 0.994 177 T CA -0.098 61.911 62.100 -0.151 0.000 1.015 177 T CB 1.180 70.001 68.868 -0.079 0.000 1.028 177 T HN 0.470 nan 8.240 nan 0.000 0.523 178 N N -1.493 117.143 118.700 -0.106 0.000 2.741 178 N HA -0.183 4.531 4.740 -0.044 0.000 0.250 178 N C -0.953 174.513 175.510 -0.073 0.000 1.115 178 N CA 0.510 53.516 53.050 -0.074 0.000 0.724 178 N CB -1.813 36.630 38.487 -0.074 0.000 1.090 178 N HN 0.654 nan 8.380 nan 0.000 0.558 179 F N 1.595 121.419 119.950 -0.210 0.000 2.404 179 F HA 0.343 4.848 4.527 -0.036 0.000 0.345 179 F C 0.228 176.104 175.800 0.126 0.000 1.110 179 F CA -0.934 57.003 58.000 -0.105 0.000 1.130 179 F CB 0.787 39.696 39.000 -0.153 0.000 1.129 179 F HN -0.051 nan 8.300 nan 0.000 0.500 180 D N 8.518 128.431 120.400 -0.812 0.000 2.412 180 D HA 0.261 4.875 4.640 -0.044 0.000 0.224 180 D C -1.813 174.183 176.300 -0.506 0.000 1.093 180 D CA -2.413 51.335 54.000 -0.421 0.000 0.850 180 D CB 1.570 42.201 40.800 -0.282 0.000 1.046 180 D HN 0.304 nan 8.370 nan 0.000 0.507 181 P HA -0.038 nan 4.420 nan 0.000 0.237 181 P C 1.039 178.393 177.300 0.090 0.000 1.178 181 P CA 0.243 63.398 63.100 0.091 0.000 0.766 181 P CB 0.452 32.179 31.700 0.044 0.000 0.876 182 R N -0.009 120.551 120.500 0.100 0.000 2.159 182 R HA -0.038 4.275 4.340 -0.044 0.000 0.237 182 R C 2.414 178.735 176.300 0.034 0.000 1.131 182 R CA 1.366 57.529 56.100 0.105 0.000 0.982 182 R CB -1.055 29.287 30.300 0.070 0.000 0.868 182 R HN 0.234 nan 8.270 nan 0.000 0.453 183 G N 0.251 109.038 108.800 -0.022 0.000 2.776 183 G HA2 -0.083 3.850 3.960 -0.044 0.000 0.209 183 G HA3 -0.083 3.850 3.960 -0.044 0.000 0.209 183 G C 1.091 176.036 174.900 0.075 0.000 1.145 183 G CA 0.105 45.209 45.100 0.005 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.127 121.148 121.223 0.087 0.000 2.693 184 L HA 0.392 4.706 4.340 -0.044 0.000 0.235 184 L C 0.473 177.381 176.870 0.064 0.000 1.127 184 L CA -0.188 54.713 54.840 0.101 0.000 0.914 184 L CB 0.163 42.256 42.059 0.058 0.000 1.193 184 L HN 0.063 nan 8.230 nan 0.000 0.502 185 L N 1.425 122.678 121.223 0.049 0.000 2.357 185 L HA 0.378 4.692 4.340 -0.044 0.000 0.273 185 L C -1.876 175.004 176.870 0.018 0.000 1.080 185 L CA -1.789 53.067 54.840 0.026 0.000 0.803 185 L CB 0.667 42.731 42.059 0.008 0.000 1.174 185 L HN -0.158 nan 8.230 nan 0.000 0.443 186 P HA 0.057 nan 4.420 nan 0.000 0.279 186 P C 0.094 177.384 177.300 -0.016 0.000 1.282 186 P CA -0.450 62.650 63.100 -0.000 0.000 0.788 186 P CB 0.923 32.620 31.700 -0.005 0.000 1.139 187 E N -0.050 120.138 120.200 -0.021 0.000 2.047 187 E HA -0.081 4.242 4.350 -0.044 0.000 0.191 187 E C 0.528 177.102 176.600 -0.043 0.000 0.987 187 E CA 0.645 57.028 56.400 -0.029 0.000 0.799 187 E CB -0.107 29.577 29.700 -0.027 0.000 0.752 187 E HN 0.352 nan 8.360 nan 0.000 0.449 188 S N -0.372 115.293 115.700 -0.058 0.000 2.554 188 S HA 0.255 4.699 4.470 -0.044 0.000 0.278 188 S C 0.500 175.058 174.600 -0.071 0.000 1.242 188 S CA -0.647 57.506 58.200 -0.078 0.000 1.051 188 S CB 1.023 64.147 63.200 -0.126 0.000 0.986 188 S HN 0.330 nan 8.310 nan 0.000 0.502 189 L N 2.827 124.019 121.223 -0.051 0.000 2.741 189 L HA 0.293 4.606 4.340 -0.044 0.000 0.237 189 L C -0.167 176.736 176.870 0.054 0.000 1.178 189 L CA -0.299 54.538 54.840 -0.006 0.000 0.973 189 L CB -0.129 41.929 42.059 -0.002 0.000 1.255 189 L HN 0.533 nan 8.230 nan 0.000 0.498 190 D N 1.230 121.578 120.400 -0.086 0.000 2.472 190 D HA 0.182 4.796 4.640 -0.044 0.000 0.237 190 D C -0.419 175.795 176.300 -0.142 0.000 1.141 190 D CA 0.789 54.678 54.000 -0.185 0.000 0.875 190 D CB 0.581 41.040 40.800 -0.569 0.000 1.192 190 D HN 0.135 nan 8.370 nan 0.000 0.450 191 Y N -1.355 118.906 120.300 -0.066 0.000 2.670 191 Y HA 0.616 5.140 4.550 -0.043 0.000 0.334 191 Y C -1.417 174.473 175.900 -0.016 0.000 1.185 191 Y CA -1.483 56.569 58.100 -0.080 0.000 1.053 191 Y CB 0.994 39.455 38.460 0.003 0.000 1.298 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.804 122.365 121.300 0.435 0.000 2.639 192 W HA 0.641 5.274 4.660 -0.045 0.000 0.347 192 W C -0.668 176.111 176.519 0.433 0.000 1.067 192 W CA -0.736 56.810 57.345 0.336 0.000 1.218 192 W CB 2.280 31.905 29.460 0.274 0.000 1.393 192 W HN 0.720 nan 8.180 nan 0.000 0.557 193 T N 2.163 117.079 114.554 0.603 0.000 2.916 193 T HA 0.671 4.994 4.350 -0.044 0.000 0.305 193 T C -1.684 173.288 174.700 0.452 0.000 1.119 193 T CA -0.220 62.154 62.100 0.458 0.000 1.008 193 T CB 1.458 70.547 68.868 0.369 0.000 1.129 193 T HN 0.335 nan 8.240 nan 0.000 0.480 194 Y N 1.572 122.014 120.300 0.238 0.000 2.677 194 Y HA 0.769 5.292 4.550 -0.045 0.000 0.334 194 Y C -3.289 172.747 175.900 0.227 0.000 1.196 194 Y CA -2.517 55.699 58.100 0.194 0.000 1.059 194 Y CB 0.566 39.125 38.460 0.164 0.000 1.315 194 Y HN 0.403 nan 8.280 nan 0.000 0.455 195 P HA 0.538 nan 4.420 nan 0.000 0.292 195 P C -0.479 176.903 177.300 0.138 0.000 1.287 195 P CA 0.358 63.489 63.100 0.051 0.000 0.800 195 P CB 1.968 33.737 31.700 0.114 0.000 0.945 196 G N 1.690 110.570 108.800 0.133 0.000 2.933 196 G HA2 0.626 4.559 3.960 -0.044 0.000 0.203 196 G HA3 0.626 4.559 3.960 -0.044 0.000 0.203 196 G C -1.007 174.067 174.900 0.291 0.000 1.170 196 G CA -0.312 44.985 45.100 0.329 0.000 0.880 196 G HN 0.656 nan 8.290 nan 0.000 0.573 197 S N -1.344 114.615 115.700 0.431 0.000 2.697 197 S HA 0.726 5.169 4.470 -0.044 0.000 0.289 197 S C -0.549 174.278 174.600 0.377 0.000 1.149 197 S CA -0.740 57.628 58.200 0.279 0.000 0.850 197 S CB 1.187 64.500 63.200 0.188 0.000 1.151 197 S HN 0.627 nan 8.310 nan 0.000 0.491 198 L N 1.547 122.887 121.223 0.194 0.000 2.483 198 L HA 0.244 4.558 4.340 -0.044 0.000 0.276 198 L C 1.748 178.742 176.870 0.206 0.000 1.213 198 L CA 0.148 55.109 54.840 0.201 0.000 0.843 198 L CB 0.631 42.726 42.059 0.061 0.000 1.107 198 L HN 1.097 nan 8.230 nan 0.000 0.487 199 T N -3.556 111.166 114.554 0.281 0.000 3.086 199 T HA 0.081 4.405 4.350 -0.044 0.000 0.250 199 T C 0.516 175.316 174.700 0.166 0.000 1.074 199 T CA 0.043 62.290 62.100 0.244 0.000 0.988 199 T CB -0.279 68.751 68.868 0.269 0.000 0.988 199 T HN 0.702 nan 8.240 nan 0.000 0.530 200 T N -0.417 114.090 114.554 -0.078 0.000 2.908 200 T HA 0.625 4.949 4.350 -0.044 0.000 0.290 200 T C -3.333 170.770 174.700 -0.996 0.000 1.034 200 T CA -2.566 59.148 62.100 -0.643 0.000 1.010 200 T CB 1.589 70.192 68.868 -0.441 0.000 1.068 200 T HN -0.221 nan 8.240 nan 0.000 0.481 201 P HA 0.110 nan 4.420 nan 0.000 0.263 201 P C -1.692 174.936 177.300 -1.120 0.000 1.175 201 P CA -0.910 61.047 63.100 -1.905 0.000 0.761 201 P CB 0.064 29.900 31.700 -3.107 0.000 0.794 202 P HA 0.118 nan 4.420 nan 0.000 0.255 202 P C 0.170 177.229 177.300 -0.403 0.000 1.301 202 P CA 0.141 62.837 63.100 -0.673 0.000 0.817 202 P CB 0.017 31.610 31.700 -0.178 0.000 1.259 203 L N -2.700 118.299 121.223 -0.373 0.000 4.040 203 L HA -0.205 4.109 4.340 -0.044 0.000 0.410 203 L C 0.281 177.122 176.870 -0.048 0.000 1.187 203 L CA 0.074 54.814 54.840 -0.166 0.000 0.956 203 L CB -2.268 39.717 42.059 -0.123 0.000 2.022 203 L HN 0.088 nan 8.230 nan 0.000 0.897 204 L N 0.768 121.955 121.223 -0.060 0.000 2.456 204 L HA 0.040 4.353 4.340 -0.044 0.000 0.272 204 L C 1.282 178.154 176.870 0.004 0.000 1.189 204 L CA 0.368 55.190 54.840 -0.030 0.000 0.846 204 L CB 0.278 42.298 42.059 -0.064 0.000 1.111 204 L HN 0.137 nan 8.230 nan 0.000 0.475 205 E N 2.385 122.594 120.200 0.014 0.000 2.110 205 E HA 0.062 4.385 4.350 -0.044 0.000 0.300 205 E C 0.202 176.811 176.600 0.015 0.000 1.278 205 E CA -0.221 56.203 56.400 0.041 0.000 1.365 205 E CB 0.055 29.786 29.700 0.051 0.000 1.283 205 E HN 0.720 nan 8.360 nan 0.000 0.490 206 C N -1.446 117.852 119.300 -0.003 0.000 3.386 206 C HA 0.400 4.834 4.460 -0.044 0.000 0.279 206 C C 0.403 175.371 174.990 -0.036 0.000 1.508 206 C CA -0.637 58.360 59.018 -0.034 0.000 1.801 206 C CB -0.878 26.811 27.740 -0.086 0.000 2.798 206 C HN 0.119 nan 8.230 nan 0.000 0.605 207 V N 2.204 122.085 119.914 -0.056 0.000 2.459 207 V HA 0.454 4.548 4.120 -0.044 0.000 0.295 207 V C 0.109 176.066 176.094 -0.227 0.000 1.029 207 V CA 0.335 62.508 62.300 -0.213 0.000 0.874 207 V CB 1.778 33.349 31.823 -0.420 0.000 0.985 207 V HN 0.436 nan 8.190 nan 0.000 0.438 208 T N 4.622 119.012 114.554 -0.274 0.000 2.727 208 T HA 0.276 4.600 4.350 -0.044 0.000 0.298 208 T C -0.478 173.968 174.700 -0.423 0.000 0.942 208 T CA -0.005 61.933 62.100 -0.271 0.000 0.997 208 T CB 0.046 68.772 68.868 -0.237 0.000 0.917 208 T HN 0.558 nan 8.240 nan 0.000 0.487 209 W N 3.478 124.550 121.300 -0.378 0.000 2.315 209 W HA 0.554 5.185 4.660 -0.048 0.000 0.316 209 W C 0.040 176.424 176.519 -0.225 0.000 1.211 209 W CA -0.749 56.383 57.345 -0.356 0.000 1.201 209 W CB 0.551 29.643 29.460 -0.612 0.000 1.184 209 W HN 0.460 nan 8.180 nan 0.000 0.544 210 I N 4.546 125.150 120.570 0.056 0.000 2.466 210 I HA 0.195 4.339 4.170 -0.044 0.000 0.279 210 I C -0.866 175.322 176.117 0.118 0.000 1.033 210 I CA -0.809 60.493 61.300 0.002 0.000 1.123 210 I CB 0.902 38.720 38.000 -0.303 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.889 126.955 119.914 0.254 0.000 2.347 211 V HA 0.377 4.471 4.120 -0.044 0.000 0.280 211 V C 0.382 176.634 176.094 0.264 0.000 1.021 211 V CA -0.600 61.809 62.300 0.182 0.000 0.847 211 V CB 1.680 33.585 31.823 0.136 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.188 125.465 121.223 0.089 0.000 2.426 212 L HA 0.249 4.563 4.340 -0.044 0.000 0.271 212 L C 1.647 178.567 176.870 0.083 0.000 1.169 212 L CA -0.005 54.868 54.840 0.054 0.000 0.836 212 L CB 0.528 42.584 42.059 -0.004 0.000 1.112 212 L HN 0.702 nan 8.230 nan 0.000 0.465 213 K N 2.034 122.325 120.400 -0.182 0.000 2.103 213 K HA -0.086 4.207 4.320 -0.044 0.000 0.204 213 K C 0.700 177.302 176.600 0.004 0.000 1.052 213 K CA 0.888 57.021 56.287 -0.256 0.000 0.945 213 K CB 0.230 32.215 32.500 -0.860 0.000 0.722 213 K HN 0.597 nan 8.250 nan 0.000 0.443 214 E N 2.355 122.516 120.200 -0.066 0.000 2.152 214 E HA 0.133 4.456 4.350 -0.044 0.000 0.285 214 E C -2.360 174.262 176.600 0.037 0.000 1.043 214 E CA -2.746 53.643 56.400 -0.018 0.000 0.839 214 E CB 0.892 30.556 29.700 -0.061 0.000 1.069 214 E HN 0.123 nan 8.360 nan 0.000 0.399 215 P HA 0.088 nan 4.420 nan 0.000 0.274 215 P C -0.137 177.194 177.300 0.052 0.000 1.246 215 P CA -0.122 62.999 63.100 0.035 0.000 0.795 215 P CB 0.635 32.332 31.700 -0.006 0.000 1.006 216 I N -2.456 118.153 120.570 0.066 0.000 2.664 216 I HA 0.507 4.651 4.170 -0.044 0.000 0.308 216 I C 0.160 176.325 176.117 0.081 0.000 0.984 216 I CA -0.776 60.566 61.300 0.071 0.000 1.213 216 I CB 1.536 39.586 38.000 0.084 0.000 1.379 216 I HN 0.127 nan 8.210 nan 0.000 0.501 217 S N 3.659 119.397 115.700 0.064 0.000 2.480 217 S HA 0.653 5.096 4.470 -0.044 0.000 0.286 217 S C -0.369 174.250 174.600 0.032 0.000 1.180 217 S CA -0.579 57.653 58.200 0.052 0.000 1.075 217 S CB 0.826 64.050 63.200 0.039 0.000 0.996 217 S HN 0.668 nan 8.310 nan 0.000 0.487 218 V N 2.683 122.601 119.914 0.006 0.000 3.074 218 V HA 0.903 4.997 4.120 -0.044 0.000 0.314 218 V C 0.051 176.108 176.094 -0.062 0.000 1.117 218 V CA -0.906 61.368 62.300 -0.044 0.000 1.014 218 V CB 1.442 33.194 31.823 -0.117 0.000 1.057 218 V HN 0.900 nan 8.190 nan 0.000 0.438 219 S N 1.038 116.690 115.700 -0.080 0.000 2.652 219 S HA 0.341 4.784 4.470 -0.044 0.000 0.270 219 S C 1.383 175.922 174.600 -0.103 0.000 1.243 219 S CA 0.122 58.281 58.200 -0.069 0.000 0.999 219 S CB 1.193 64.361 63.200 -0.054 0.000 0.973 219 S HN 1.858 nan 8.310 nan 0.000 0.544 220 S N 0.768 116.424 115.700 -0.073 0.000 2.383 220 S HA -0.195 4.249 4.470 -0.044 0.000 0.229 220 S C 1.347 175.888 174.600 -0.098 0.000 1.030 220 S CA 1.399 59.553 58.200 -0.077 0.000 1.002 220 S CB -0.895 62.279 63.200 -0.044 0.000 0.829 220 S HN 0.794 nan 8.310 nan 0.000 0.467 221 E N 1.617 121.767 120.200 -0.085 0.000 2.106 221 E HA -0.079 4.244 4.350 -0.044 0.000 0.192 221 E C 2.405 178.926 176.600 -0.131 0.000 0.984 221 E CA 1.342 57.691 56.400 -0.085 0.000 0.806 221 E CB -0.344 29.321 29.700 -0.058 0.000 0.750 221 E HN 0.691 nan 8.360 nan 0.000 0.458 222 Q N -0.074 119.622 119.800 -0.173 0.000 2.050 222 Q HA -0.108 4.206 4.340 -0.044 0.000 0.202 222 Q C 2.345 178.053 176.000 -0.486 0.000 0.980 222 Q CA 1.377 57.021 55.803 -0.265 0.000 0.840 222 Q CB -0.213 28.370 28.738 -0.259 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.424 223 V N 0.799 120.405 119.914 -0.514 0.000 2.548 223 V HA -0.181 3.912 4.120 -0.044 0.000 0.249 223 V C 1.944 177.830 176.094 -0.347 0.000 1.055 223 V CA 1.126 63.025 62.300 -0.668 0.000 1.065 223 V CB -0.218 31.341 31.823 -0.440 0.000 0.681 223 V HN 0.329 nan 8.190 nan 0.000 0.462 224 L N -0.330 120.778 121.223 -0.192 0.000 2.127 224 L HA -0.215 4.099 4.340 -0.044 0.000 0.211 224 L C 2.591 179.419 176.870 -0.070 0.000 1.089 224 L CA 1.932 56.719 54.840 -0.087 0.000 0.757 224 L CB -0.492 41.532 42.059 -0.059 0.000 0.899 224 L HN 0.278 nan 8.230 nan 0.000 0.434 225 K N -1.025 119.313 120.400 -0.103 0.000 2.155 225 K HA -0.099 4.194 4.320 -0.044 0.000 0.203 225 K C 2.018 178.613 176.600 -0.009 0.000 1.052 225 K CA 0.878 57.132 56.287 -0.055 0.000 0.948 225 K CB -0.074 32.387 32.500 -0.065 0.000 0.728 225 K HN 0.064 nan 8.250 nan 0.000 0.448 226 F N 1.538 121.254 119.950 -0.390 0.000 2.126 226 F HA -0.138 4.370 4.527 -0.032 0.000 0.299 226 F C 1.885 177.521 175.800 -0.273 0.000 1.096 226 F CA 1.246 58.865 58.000 -0.636 0.000 1.255 226 F CB -0.560 37.587 39.000 -1.422 0.000 0.997 226 F HN -0.048 nan 8.300 nan 0.000 0.479 227 R N 0.103 120.656 120.500 0.089 0.000 2.323 227 R HA -0.036 4.277 4.340 -0.044 0.000 0.198 227 R C 1.536 177.920 176.300 0.140 0.000 0.988 227 R CA 0.366 56.615 56.100 0.250 0.000 1.041 227 R CB -0.170 30.247 30.300 0.196 0.000 0.926 227 R HN 0.277 nan 8.270 nan 0.000 0.476 228 K N 0.250 120.692 120.400 0.069 0.000 2.393 228 K HA 0.124 4.417 4.320 -0.044 0.000 0.193 228 K C 0.447 177.061 176.600 0.023 0.000 1.026 228 K CA 0.036 56.343 56.287 0.033 0.000 1.064 228 K CB 0.308 32.809 32.500 0.001 0.000 0.833 228 K HN 0.054 nan 8.250 nan 0.000 0.521 229 L N 1.332 122.583 121.223 0.045 0.000 2.473 229 L HA -0.011 4.302 4.340 -0.044 0.000 0.265 229 L C 0.148 177.013 176.870 -0.009 0.000 1.243 229 L CA 0.278 55.137 54.840 0.031 0.000 0.822 229 L CB 0.229 42.357 42.059 0.115 0.000 1.101 229 L HN 0.175 nan 8.230 nan 0.000 0.507 230 N N -0.560 118.124 118.700 -0.026 0.000 2.269 230 N HA 0.260 4.974 4.740 -0.044 0.000 0.304 230 N C -0.094 175.403 175.510 -0.022 0.000 1.072 230 N CA -0.701 52.327 53.050 -0.037 0.000 0.802 230 N CB 1.669 40.163 38.487 0.012 0.000 1.348 230 N HN 0.344 nan 8.380 nan 0.000 0.484 231 F N 0.516 120.479 119.950 0.022 0.000 2.293 231 F HA -0.036 4.444 4.527 -0.079 0.000 0.297 231 F C 1.652 177.411 175.800 -0.068 0.000 1.089 231 F CA 0.262 58.243 58.000 -0.033 0.000 1.377 231 F CB -0.255 38.732 39.000 -0.023 0.000 1.051 231 F HN 0.487 nan 8.300 nan 0.000 0.511 232 N N 0.765 119.559 118.700 0.157 0.000 2.381 232 N HA 0.167 4.881 4.740 -0.044 0.000 0.254 232 N C 0.521 176.045 175.510 0.023 0.000 1.264 232 N CA 0.245 53.332 53.050 0.063 0.000 0.942 232 N CB 0.630 39.151 38.487 0.058 0.000 1.190 232 N HN 0.092 nan 8.380 nan 0.000 0.495 233 G N -0.793 108.007 108.800 -0.000 0.000 2.562 233 G HA2 0.101 4.034 3.960 -0.044 0.000 0.275 233 G HA3 0.101 4.034 3.960 -0.044 0.000 0.275 233 G C -0.338 174.560 174.900 -0.003 0.000 1.196 233 G CA -0.552 44.543 45.100 -0.009 0.000 0.908 233 G HN 0.758 nan 8.290 nan 0.000 0.524 234 E N -0.584 119.612 120.200 -0.008 0.000 2.452 234 E HA 0.286 4.609 4.350 -0.044 0.000 0.261 234 E C 1.413 178.010 176.600 -0.005 0.000 0.987 234 E CA 0.993 57.389 56.400 -0.006 0.000 0.926 234 E CB 0.008 29.702 29.700 -0.010 0.000 0.934 234 E HN 1.068 nan 8.360 nan 0.000 0.452 235 G N 3.383 112.182 108.800 -0.002 0.000 2.179 235 G HA2 -0.303 3.630 3.960 -0.044 0.000 0.260 235 G HA3 -0.303 3.630 3.960 -0.044 0.000 0.260 235 G C -0.028 174.873 174.900 0.001 0.000 0.977 235 G CA 0.564 45.663 45.100 -0.001 0.000 0.641 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 E N 0.740 120.942 120.200 0.003 0.000 2.250 236 E HA 0.498 4.821 4.350 -0.044 0.000 0.265 236 E C -2.382 174.226 176.600 0.015 0.000 1.033 236 E CA -2.122 54.282 56.400 0.006 0.000 0.888 236 E CB 0.869 30.572 29.700 0.005 0.000 1.151 236 E HN 0.094 nan 8.360 nan 0.000 0.412 237 P HA -0.058 nan 4.420 nan 0.000 0.265 237 P C -0.828 176.495 177.300 0.038 0.000 1.193 237 P CA 0.277 63.392 63.100 0.025 0.000 0.765 237 P CB 0.373 32.088 31.700 0.025 0.000 0.823 238 E N 2.555 122.779 120.200 0.040 0.000 2.324 238 E HA 0.046 4.369 4.350 -0.044 0.000 0.271 238 E C -0.631 176.014 176.600 0.075 0.000 1.028 238 E CA -0.109 56.321 56.400 0.050 0.000 0.890 238 E CB 0.299 30.022 29.700 0.039 0.000 1.004 238 E HN 0.361 nan 8.360 nan 0.000 0.431 239 E N 4.859 125.123 120.200 0.106 0.000 2.235 239 E HA 0.216 4.540 4.350 -0.044 0.000 0.252 239 E C -0.646 176.042 176.600 0.147 0.000 0.886 239 E CA -0.464 56.040 56.400 0.172 0.000 0.767 239 E CB 1.249 31.102 29.700 0.256 0.000 1.205 239 E HN 0.508 nan 8.360 nan 0.000 0.421 240 L N 2.835 124.112 121.223 0.090 0.000 2.485 240 L HA 0.115 4.428 4.340 -0.044 0.000 0.275 240 L C 0.697 177.415 176.870 -0.254 0.000 1.207 240 L CA 0.339 55.172 54.840 -0.013 0.000 0.855 240 L CB 0.236 42.322 42.059 0.045 0.000 1.114 240 L HN 0.526 nan 8.230 nan 0.000 0.485 241 M N 5.844 125.157 119.600 -0.478 0.000 2.557 241 M HA 0.334 4.787 4.480 -0.044 0.000 0.328 241 M C -0.806 175.241 176.300 -0.421 0.000 1.423 241 M CA -0.318 54.301 55.300 -1.134 0.000 1.418 241 M CB -0.130 32.090 32.600 -0.633 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 0.965 120.647 119.914 -0.387 0.000 3.114 242 V HA 0.570 4.663 4.120 -0.044 0.000 0.308 242 V C -0.431 175.648 176.094 -0.025 0.000 1.168 242 V CA -0.923 61.326 62.300 -0.085 0.000 1.015 242 V CB 1.971 33.884 31.823 0.150 0.000 1.050 242 V HN 0.747 nan 8.190 nan 0.000 0.433 243 D N 2.144 122.564 120.400 0.033 0.000 2.723 243 D HA -0.152 4.462 4.640 -0.044 0.000 0.236 243 D C 0.275 176.425 176.300 -0.250 0.000 1.138 243 D CA 1.359 55.436 54.000 0.128 0.000 0.676 243 D CB -0.911 39.971 40.800 0.137 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.380 118.841 118.700 -0.397 0.000 2.802 244 N HA 0.050 4.764 4.740 -0.044 0.000 0.288 244 N C -0.126 175.077 175.510 -0.512 0.000 1.268 244 N CA -0.543 51.867 53.050 -1.067 0.000 1.035 244 N CB -0.463 37.567 38.487 -0.761 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.480 120.694 121.300 -0.210 0.000 2.736 245 W HA 0.528 5.161 4.660 -0.046 0.000 0.335 245 W C -0.450 176.217 176.519 0.248 0.000 1.059 245 W CA -1.119 56.293 57.345 0.112 0.000 1.226 245 W CB 0.668 30.177 29.460 0.083 0.000 1.416 245 W HN -0.136 nan 8.180 nan 0.000 0.505 246 R N 4.495 125.235 120.500 0.400 0.000 2.357 246 R HA 0.350 4.664 4.340 -0.044 0.000 0.296 246 R C -2.032 174.411 176.300 0.238 0.000 1.052 246 R CA -1.341 54.864 56.100 0.174 0.000 0.988 246 R CB 1.184 31.607 30.300 0.205 0.000 1.025 246 R HN 0.193 nan 8.270 nan 0.000 0.469 247 P HA 0.080 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 -0.363 62.882 63.100 0.242 0.000 0.795 247 P CB 0.593 32.376 31.700 0.138 0.000 1.038 248 A N 1.675 124.524 122.820 0.048 0.000 2.531 248 A HA 0.125 4.418 4.320 -0.044 0.000 0.236 248 A C 0.468 178.027 177.584 -0.042 0.000 1.062 248 A CA 0.241 52.255 52.037 -0.038 0.000 0.760 248 A CB -0.462 18.511 19.000 -0.045 0.000 0.995 248 A HN 0.436 nan 8.150 nan 0.000 0.501 249 Q N 0.834 120.598 119.800 -0.060 0.000 2.241 249 Q HA 0.485 4.799 4.340 -0.044 0.000 0.262 249 Q C -2.538 173.434 176.000 -0.046 0.000 1.014 249 Q CA -2.075 53.703 55.803 -0.041 0.000 0.885 249 Q CB 0.372 29.099 28.738 -0.018 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA 0.006 nan 4.420 nan 0.000 0.268 250 P C 0.500 177.782 177.300 -0.030 0.000 1.204 250 P CA -0.143 62.937 63.100 -0.033 0.000 0.768 250 P CB 0.517 32.203 31.700 -0.023 0.000 0.842 251 L N 3.882 125.078 121.223 -0.046 0.000 2.141 251 L HA -0.088 4.225 4.340 -0.044 0.000 0.209 251 L C 1.016 177.883 176.870 -0.006 0.000 1.094 251 L CA 1.575 56.385 54.840 -0.049 0.000 0.763 251 L CB -0.825 41.188 42.059 -0.076 0.000 0.908 251 L HN 0.428 nan 8.230 nan 0.000 0.437 252 K N -0.876 119.522 120.400 -0.004 0.000 1.882 252 K HA -0.382 3.911 4.320 -0.044 0.000 0.199 252 K C 0.479 177.090 176.600 0.018 0.000 1.562 252 K CA 1.673 57.967 56.287 0.011 0.000 0.515 252 K CB -1.282 31.231 32.500 0.022 0.000 0.682 252 K HN 0.426 nan 8.250 nan 0.000 0.843 253 N N 2.060 120.778 118.700 0.031 0.000 3.298 253 N HA 0.068 4.781 4.740 -0.044 0.000 0.292 253 N C -0.998 174.542 175.510 0.051 0.000 1.271 253 N CA 0.033 53.103 53.050 0.034 0.000 1.184 253 N CB 0.154 38.661 38.487 0.032 0.000 1.452 253 N HN 0.176 nan 8.380 nan 0.000 0.534 254 R N 0.751 121.281 120.500 0.050 0.000 2.771 254 R HA 0.339 4.652 4.340 -0.044 0.000 0.274 254 R C -1.020 175.314 176.300 0.057 0.000 0.987 254 R CA -0.683 55.464 56.100 0.078 0.000 0.908 254 R CB 2.163 32.536 30.300 0.122 0.000 1.213 254 R HN 0.339 nan 8.270 nan 0.000 0.468 255 Q N 1.625 121.476 119.800 0.085 0.000 2.333 255 Q HA 0.467 4.781 4.340 -0.044 0.000 0.267 255 Q C -0.725 175.344 176.000 0.114 0.000 1.012 255 Q CA -0.622 55.223 55.803 0.070 0.000 0.824 255 Q CB 2.660 31.434 28.738 0.059 0.000 1.290 255 Q HN 0.410 nan 8.270 nan 0.000 0.449 256 I N 2.620 123.241 120.570 0.085 0.000 2.342 256 I HA 0.277 4.420 4.170 -0.044 0.000 0.291 256 I C -0.092 176.122 176.117 0.161 0.000 1.010 256 I CA -0.385 61.003 61.300 0.145 0.000 1.308 256 I CB 0.803 38.824 38.000 0.034 0.000 1.400 256 I HN 0.318 nan 8.210 nan 0.000 0.488 257 K N 4.938 125.465 120.400 0.212 0.000 2.156 257 K HA 0.776 5.069 4.320 -0.044 0.000 0.254 257 K C -0.648 176.057 176.600 0.175 0.000 0.950 257 K CA -0.693 55.680 56.287 0.143 0.000 0.849 257 K CB 2.195 34.751 32.500 0.093 0.000 1.100 257 K HN 0.675 nan 8.250 nan 0.000 0.434 258 A N 0.717 123.543 122.820 0.010 0.000 2.324 258 A HA 0.284 4.577 4.320 -0.044 0.000 0.330 258 A C 0.681 178.065 177.584 -0.334 0.000 1.165 258 A CA -0.621 51.258 52.037 -0.263 0.000 0.813 258 A CB 0.997 19.612 19.000 -0.640 0.000 1.197 258 A HN 0.780 nan 8.150 nan 0.000 0.484 259 S N 0.639 116.037 115.700 -0.503 0.000 2.558 259 S HA 0.297 4.740 4.470 -0.044 0.000 0.217 259 S C 0.145 174.755 174.600 0.016 0.000 0.975 259 S CA 0.307 58.270 58.200 -0.395 0.000 0.912 259 S CB -0.758 61.825 63.200 -1.028 0.000 0.776 259 S HN 1.124 nan 8.310 nan 0.000 0.526 260 F N -1.227 118.682 119.950 -0.068 0.000 2.629 260 F HA 0.961 5.462 4.527 -0.044 0.000 0.316 260 F C -0.297 175.305 175.800 -0.330 0.000 1.081 260 F CA -1.283 56.594 58.000 -0.204 0.000 0.954 260 F CB 0.779 39.625 39.000 -0.256 0.000 1.337 260 F HN 0.084 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.150 120.400 -0.416 0.000 2.780 261 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 261 K CA 0.000 56.048 56.287 -0.398 0.000 0.838 261 K CB 0.000 32.155 32.500 -0.575 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543