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 1if9_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 0.000 175.366 175.328 0.063 0.000 0.993 3 H CA 0.000 56.060 56.048 0.019 0.000 1.023 3 H CB 0.000 29.767 29.762 0.009 0.000 1.292 4 H N 2.311 121.179 119.070 -0.338 0.000 3.038 4 H HA -0.041 4.526 4.556 0.018 0.000 0.338 4 H C -0.031 175.260 175.328 -0.061 0.000 1.041 4 H CA 0.851 56.777 56.048 -0.204 0.000 1.394 4 H CB 0.213 29.820 29.762 -0.258 0.000 1.357 4 H HN 0.531 nan 8.280 nan 0.000 0.600 5 W N 4.394 125.583 121.300 -0.185 0.000 2.137 5 W HA 0.440 5.117 4.660 0.028 0.000 0.344 5 W C -0.521 176.002 176.519 0.007 0.000 1.286 5 W CA -0.115 57.172 57.345 -0.096 0.000 1.240 5 W CB -0.108 29.090 29.460 -0.438 0.000 1.141 5 W HN 0.670 nan 8.180 nan 0.000 0.579 6 G N 1.325 110.249 108.800 0.205 0.000 2.694 6 G HA2 0.402 4.354 3.960 -0.013 0.000 0.246 6 G HA3 0.402 4.354 3.960 -0.013 0.000 0.246 6 G C -1.842 173.011 174.900 -0.078 0.000 1.205 6 G CA -0.718 44.295 45.100 -0.145 0.000 0.891 6 G HN 0.466 nan 8.290 nan 0.000 0.515 7 Y N 0.679 120.979 120.300 -0.000 0.000 2.707 7 Y HA 0.475 5.009 4.550 -0.026 0.000 0.249 7 Y C 1.354 177.214 175.900 -0.066 0.000 1.166 7 Y CA -0.170 57.945 58.100 0.024 0.000 1.184 7 Y CB 1.135 39.616 38.460 0.035 0.000 1.240 7 Y HN 0.663 nan 8.280 nan 0.000 0.547 8 G N 0.120 108.935 108.800 0.026 0.000 2.535 8 G HA2 0.160 4.112 3.960 -0.013 0.000 0.303 8 G HA3 0.160 4.112 3.960 -0.013 0.000 0.303 8 G C 0.815 175.704 174.900 -0.018 0.000 1.237 8 G CA -0.474 44.631 45.100 0.008 0.000 0.986 8 G HN 0.210 nan 8.290 nan 0.000 0.494 9 K N -1.150 119.217 120.400 -0.056 0.000 2.063 9 K HA -0.167 4.145 4.320 -0.013 0.000 0.208 9 K C 1.784 178.231 176.600 -0.255 0.000 1.048 9 K CA 1.856 58.044 56.287 -0.164 0.000 0.928 9 K CB -0.201 32.139 32.500 -0.265 0.000 0.713 9 K HN 0.641 nan 8.250 nan 0.000 0.442 10 H N -0.972 118.055 119.070 -0.072 0.000 2.539 10 H HA 0.097 4.643 4.556 -0.016 0.000 0.269 10 H C 0.163 175.130 175.328 -0.603 0.000 0.980 10 H CA 0.662 56.534 56.048 -0.293 0.000 1.152 10 H CB 0.386 30.060 29.762 -0.148 0.000 1.407 10 H HN 0.447 nan 8.280 nan 0.000 0.564 11 N N -0.802 117.758 118.700 -0.234 0.000 2.217 11 N HA 0.086 4.818 4.740 -0.013 0.000 0.239 11 N C 0.594 176.217 175.510 0.190 0.000 1.330 11 N CA 0.191 53.204 53.050 -0.062 0.000 0.838 11 N CB -0.134 38.385 38.487 0.055 0.000 1.287 11 N HN 0.142 nan 8.380 nan 0.000 0.498 12 G N 1.409 110.280 108.800 0.118 0.000 2.588 12 G HA2 0.319 4.271 3.960 -0.013 0.000 0.278 12 G HA3 0.319 4.271 3.960 -0.013 0.000 0.278 12 G C -1.485 173.087 174.900 -0.547 0.000 1.307 12 G CA -1.103 43.985 45.100 -0.019 0.000 1.016 12 G HN -0.091 nan 8.290 nan 0.000 0.503 13 P HA -0.180 nan 4.420 nan 0.000 0.218 13 P C 1.801 178.568 177.300 -0.888 0.000 1.152 13 P CA 1.768 63.666 63.100 -2.004 0.000 0.857 13 P CB 0.152 31.085 31.700 -1.278 0.000 0.787 14 E N -1.368 118.554 120.200 -0.464 0.000 2.338 14 E HA -0.212 4.130 4.350 -0.013 0.000 0.197 14 E C 1.406 177.927 176.600 -0.132 0.000 1.007 14 E CA 1.433 57.679 56.400 -0.257 0.000 0.849 14 E CB -1.306 28.237 29.700 -0.261 0.000 0.774 14 E HN 0.491 nan 8.360 nan 0.000 0.506 15 H N -1.387 117.647 119.070 -0.060 0.000 2.595 15 H HA 0.049 4.599 4.556 -0.011 0.000 0.265 15 H C 1.132 176.541 175.328 0.135 0.000 0.953 15 H CA 0.245 56.326 56.048 0.055 0.000 1.197 15 H CB 0.019 29.831 29.762 0.083 0.000 1.438 15 H HN 0.183 nan 8.280 nan 0.000 0.531 16 W N 1.874 123.253 121.300 0.132 0.000 2.325 16 W HA -0.184 4.468 4.660 -0.012 0.000 0.299 16 W C 2.467 179.053 176.519 0.112 0.000 1.215 16 W CA 1.508 58.930 57.345 0.128 0.000 1.244 16 W CB -1.351 28.126 29.460 0.028 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.768 118.472 119.070 0.283 0.000 2.489 17 H HA -0.054 4.494 4.556 -0.012 0.000 0.295 17 H C 1.837 177.224 175.328 0.099 0.000 1.082 17 H CA 1.897 58.043 56.048 0.164 0.000 1.295 17 H CB -0.653 29.157 29.762 0.081 0.000 1.380 17 H HN 0.055 nan 8.280 nan 0.000 0.548 18 K N 0.040 120.078 120.400 -0.603 0.000 2.057 18 K HA -0.106 4.206 4.320 -0.013 0.000 0.206 18 K C 1.187 177.642 176.600 -0.243 0.000 1.050 18 K CA 1.547 57.592 56.287 -0.403 0.000 0.935 18 K CB 0.150 32.451 32.500 -0.332 0.000 0.715 18 K HN 0.451 nan 8.250 nan 0.000 0.439 19 D N -0.948 119.279 120.400 -0.288 0.000 2.366 19 D HA 0.040 4.672 4.640 -0.013 0.000 0.205 19 D C -0.361 175.381 176.300 -0.930 0.000 1.022 19 D CA 0.573 54.202 54.000 -0.618 0.000 0.868 19 D CB 0.521 40.828 40.800 -0.822 0.000 0.953 19 D HN 0.031 nan 8.370 nan 0.000 0.514 20 F N 0.210 120.120 119.950 -0.067 0.000 2.564 20 F HA 0.314 4.832 4.527 -0.015 0.000 0.361 20 F C -1.884 173.923 175.800 0.012 0.000 1.161 20 F CA -2.034 55.931 58.000 -0.059 0.000 1.198 20 F CB 1.814 40.737 39.000 -0.128 0.000 1.424 20 F HN -0.264 nan 8.300 nan 0.000 0.517 21 P HA -0.223 nan 4.420 nan 0.000 0.218 21 P C 1.945 179.319 177.300 0.124 0.000 1.146 21 P CA 1.159 64.325 63.100 0.109 0.000 0.820 21 P CB 0.299 32.031 31.700 0.052 0.000 0.778 22 I N -0.697 119.948 120.570 0.124 0.000 2.850 22 I HA -0.157 4.005 4.170 -0.013 0.000 0.266 22 I C 1.883 178.068 176.117 0.114 0.000 1.257 22 I CA 0.541 61.902 61.300 0.100 0.000 1.465 22 I CB -0.825 37.225 38.000 0.082 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.136 122.783 122.820 0.164 0.000 2.024 23 A HA -0.218 4.094 4.320 -0.013 0.000 0.220 23 A C 2.061 179.714 177.584 0.114 0.000 1.164 23 A CA 1.536 53.679 52.037 0.176 0.000 0.643 23 A CB -0.467 18.700 19.000 0.280 0.000 0.806 23 A HN 0.482 nan 8.150 nan 0.000 0.451 24 K N -0.024 120.432 120.400 0.093 0.000 2.570 24 K HA 0.248 4.560 4.320 -0.013 0.000 0.210 24 K C 0.903 177.527 176.600 0.040 0.000 1.048 24 K CA 0.041 56.353 56.287 0.042 0.000 1.167 24 K CB 0.437 32.945 32.500 0.013 0.000 0.892 24 K HN 0.415 nan 8.250 nan 0.000 0.480 25 G N 0.798 109.631 108.800 0.056 0.000 2.570 25 G HA2 -0.041 3.911 3.960 -0.013 0.000 0.276 25 G HA3 -0.041 3.911 3.960 -0.013 0.000 0.276 25 G C 0.598 175.526 174.900 0.047 0.000 1.346 25 G CA -0.305 44.825 45.100 0.051 0.000 1.034 25 G HN 0.094 nan 8.290 nan 0.000 0.512 26 E N -0.397 119.833 120.200 0.050 0.000 2.190 26 E HA -0.028 4.314 4.350 -0.013 0.000 0.191 26 E C 1.435 178.079 176.600 0.073 0.000 0.978 26 E CA 0.540 56.971 56.400 0.052 0.000 0.839 26 E CB 0.148 29.876 29.700 0.047 0.000 0.787 26 E HN 0.641 nan 8.360 nan 0.000 0.473 27 R N 1.078 121.634 120.500 0.094 0.000 2.835 27 R HA 0.310 4.642 4.340 -0.013 0.000 0.290 27 R C -0.057 176.344 176.300 0.168 0.000 1.410 27 R CA -0.383 55.803 56.100 0.142 0.000 1.590 27 R CB 0.464 30.854 30.300 0.151 0.000 1.288 27 R HN -0.211 nan 8.270 nan 0.000 0.637 28 Q N 0.890 120.771 119.800 0.135 0.000 2.260 28 Q HA 0.398 4.730 4.340 -0.013 0.000 0.242 28 Q C -0.430 175.655 176.000 0.141 0.000 0.932 28 Q CA -0.204 55.678 55.803 0.130 0.000 0.891 28 Q CB 2.190 30.979 28.738 0.085 0.000 1.222 28 Q HN 0.372 nan 8.270 nan 0.000 0.453 29 S N 2.012 117.790 115.700 0.130 0.000 2.638 29 S HA 0.665 5.127 4.470 -0.013 0.000 0.302 29 S C -2.342 172.210 174.600 -0.079 0.000 1.096 29 S CA -1.128 57.074 58.200 0.004 0.000 0.953 29 S CB 2.067 65.264 63.200 -0.005 0.000 1.107 29 S HN 0.454 nan 8.310 nan 0.000 0.503 30 P HA 0.505 nan 4.420 nan 0.000 0.293 30 P C -0.949 176.107 177.300 -0.407 0.000 1.304 30 P CA -0.408 62.253 63.100 -0.732 0.000 0.767 30 P CB 0.585 31.681 31.700 -1.006 0.000 1.247 31 V N -4.457 115.201 119.914 -0.427 0.000 3.160 31 V HA 0.569 4.681 4.120 -0.013 0.000 0.310 31 V C -0.946 175.037 176.094 -0.185 0.000 1.181 31 V CA -1.070 61.059 62.300 -0.285 0.000 1.047 31 V CB 1.470 33.022 31.823 -0.451 0.000 1.068 31 V HN 0.414 nan 8.190 nan 0.000 0.441 32 D N 0.862 121.162 120.400 -0.166 0.000 2.277 32 D HA 0.422 5.054 4.640 -0.013 0.000 0.249 32 D C -0.311 175.871 176.300 -0.196 0.000 1.134 32 D CA -0.144 53.777 54.000 -0.133 0.000 0.863 32 D CB 0.883 41.616 40.800 -0.112 0.000 1.143 32 D HN 0.641 nan 8.370 nan 0.000 0.458 33 I N 3.854 124.282 120.570 -0.235 0.000 2.281 33 I HA 0.077 4.239 4.170 -0.013 0.000 0.293 33 I C 0.372 176.266 176.117 -0.372 0.000 1.085 33 I CA -0.352 60.704 61.300 -0.407 0.000 1.257 33 I CB 0.594 38.159 38.000 -0.724 0.000 1.430 33 I HN 0.361 nan 8.210 nan 0.000 0.489 34 D N 5.847 126.097 120.400 -0.250 0.000 2.374 34 D HA -0.006 4.626 4.640 -0.013 0.000 0.240 34 D C 1.483 177.685 176.300 -0.164 0.000 1.229 34 D CA -0.083 53.825 54.000 -0.154 0.000 0.895 34 D CB 1.195 41.950 40.800 -0.075 0.000 1.046 34 D HN 0.656 nan 8.370 nan 0.000 0.498 35 T N 1.526 115.959 114.554 -0.202 0.000 2.849 35 T HA -0.207 4.135 4.350 -0.013 0.000 0.270 35 T C 1.421 176.027 174.700 -0.156 0.000 1.066 35 T CA 1.068 63.084 62.100 -0.140 0.000 1.130 35 T CB -0.211 68.596 68.868 -0.102 0.000 0.864 35 T HN 0.489 nan 8.240 nan 0.000 0.481 36 H N 0.446 119.538 119.070 0.036 0.000 2.544 36 H HA 0.189 4.737 4.556 -0.013 0.000 0.269 36 H C 1.851 177.191 175.328 0.020 0.000 0.970 36 H CA 1.296 57.364 56.048 0.033 0.000 1.219 36 H CB 0.037 29.811 29.762 0.021 0.000 1.421 36 H HN 0.445 nan 8.280 nan 0.000 0.555 37 T N 0.246 114.854 114.554 0.091 0.000 3.044 37 T HA 0.251 4.593 4.350 -0.013 0.000 0.250 37 T C 1.056 175.778 174.700 0.036 0.000 1.081 37 T CA 0.116 62.247 62.100 0.051 0.000 1.040 37 T CB 0.095 68.974 68.868 0.019 0.000 0.962 37 T HN 0.285 nan 8.240 nan 0.000 0.506 38 A N 2.162 125.003 122.820 0.035 0.000 2.488 38 A HA 0.343 4.655 4.320 -0.013 0.000 0.249 38 A C 0.434 178.059 177.584 0.067 0.000 1.083 38 A CA -0.060 52.014 52.037 0.061 0.000 0.768 38 A CB 0.237 19.309 19.000 0.121 0.000 1.017 38 A HN 0.029 nan 8.150 nan 0.000 0.496 39 K N 2.381 122.817 120.400 0.060 0.000 2.262 39 K HA 0.128 4.440 4.320 -0.013 0.000 0.282 39 K C -0.879 175.735 176.600 0.023 0.000 1.066 39 K CA -0.252 56.059 56.287 0.040 0.000 0.901 39 K CB 0.685 33.197 32.500 0.019 0.000 1.089 39 K HN 0.698 nan 8.250 nan 0.000 0.476 40 Y N 3.082 123.327 120.300 -0.092 0.000 2.526 40 Y HA -0.010 4.532 4.550 -0.014 0.000 0.330 40 Y C -0.297 175.547 175.900 -0.093 0.000 1.156 40 Y CA -0.201 57.806 58.100 -0.154 0.000 1.419 40 Y CB 0.463 38.831 38.460 -0.153 0.000 1.250 40 Y HN 0.450 nan 8.280 nan 0.000 0.540 41 D N 8.789 128.775 120.400 -0.690 0.000 2.440 41 D HA 0.267 4.899 4.640 -0.013 0.000 0.252 41 D C -2.207 173.678 176.300 -0.691 0.000 1.180 41 D CA -2.221 51.432 54.000 -0.578 0.000 0.894 41 D CB 1.661 42.322 40.800 -0.232 0.000 1.111 41 D HN 0.398 nan 8.370 nan 0.000 0.544 42 P HA -0.075 nan 4.420 nan 0.000 0.234 42 P C 0.862 178.058 177.300 -0.173 0.000 1.167 42 P CA 0.434 63.287 63.100 -0.412 0.000 0.763 42 P CB 0.250 31.781 31.700 -0.281 0.000 0.835 43 S N -1.254 114.350 115.700 -0.161 0.000 2.558 43 S HA 0.079 4.541 4.470 -0.013 0.000 0.217 43 S C 0.896 175.472 174.600 -0.040 0.000 0.975 43 S CA -0.312 57.842 58.200 -0.076 0.000 0.912 43 S CB -0.893 62.269 63.200 -0.063 0.000 0.776 43 S HN 0.049 nan 8.310 nan 0.000 0.526 44 L N 2.294 123.488 121.223 -0.048 0.000 2.360 44 L HA 0.356 4.688 4.340 -0.013 0.000 0.276 44 L C 0.277 177.180 176.870 0.055 0.000 1.121 44 L CA -0.528 54.329 54.840 0.028 0.000 0.845 44 L CB 0.602 42.682 42.059 0.035 0.000 1.143 44 L HN 0.036 nan 8.230 nan 0.000 0.452 45 K N 4.420 124.867 120.400 0.078 0.000 2.138 45 K HA 0.323 4.635 4.320 -0.013 0.000 0.251 45 K C -2.254 174.421 176.600 0.125 0.000 1.015 45 K CA -1.184 55.143 56.287 0.068 0.000 0.917 45 K CB 0.253 32.773 32.500 0.033 0.000 1.021 45 K HN 0.211 nan 8.250 nan 0.000 0.485 46 P HA 0.125 nan 4.420 nan 0.000 0.274 46 P C -0.557 176.788 177.300 0.075 0.000 1.237 46 P CA -0.335 62.835 63.100 0.117 0.000 0.793 46 P CB 0.525 32.253 31.700 0.048 0.000 0.977 47 L N 0.917 122.180 121.223 0.067 0.000 2.417 47 L HA 0.299 4.631 4.340 -0.013 0.000 0.268 47 L C 0.684 177.484 176.870 -0.116 0.000 1.158 47 L CA 0.257 55.031 54.840 -0.110 0.000 0.819 47 L CB 0.722 42.655 42.059 -0.210 0.000 1.112 47 L HN 0.344 nan 8.230 nan 0.000 0.458 48 S N 2.113 117.715 115.700 -0.163 0.000 2.707 48 S HA 0.502 4.964 4.470 -0.013 0.000 0.312 48 S C -0.864 173.597 174.600 -0.232 0.000 1.116 48 S CA -0.609 57.497 58.200 -0.157 0.000 1.078 48 S CB 0.992 64.124 63.200 -0.114 0.000 0.997 48 S HN 0.255 nan 8.310 nan 0.000 0.477 49 V N 5.006 124.746 119.914 -0.290 0.000 2.347 49 V HA 0.467 4.579 4.120 -0.013 0.000 0.280 49 V C -0.141 175.712 176.094 -0.403 0.000 1.021 49 V CA -0.554 61.452 62.300 -0.489 0.000 0.847 49 V CB 1.497 32.930 31.823 -0.650 0.000 0.990 49 V HN 0.876 nan 8.190 nan 0.000 0.444 50 S N 5.267 120.790 115.700 -0.294 0.000 2.475 50 S HA 0.439 4.901 4.470 -0.013 0.000 0.249 50 S C -0.307 174.350 174.600 0.095 0.000 1.298 50 S CA -0.372 57.770 58.200 -0.096 0.000 1.125 50 S CB 0.088 63.265 63.200 -0.038 0.000 1.054 50 S HN 0.652 nan 8.310 nan 0.000 0.484 51 Y N 1.729 122.011 120.300 -0.031 0.000 2.584 51 Y HA 0.131 4.674 4.550 -0.011 0.000 0.254 51 Y C 1.734 177.628 175.900 -0.011 0.000 1.177 51 Y CA -1.595 56.488 58.100 -0.028 0.000 1.216 51 Y CB -0.278 38.157 38.460 -0.042 0.000 1.172 51 Y HN 0.582 nan 8.280 nan 0.000 0.529 52 D N -0.784 119.695 120.400 0.131 0.000 2.178 52 D HA -0.158 4.474 4.640 -0.013 0.000 0.202 52 D C 0.935 177.277 176.300 0.071 0.000 0.974 52 D CA 1.014 55.060 54.000 0.076 0.000 0.841 52 D CB 0.090 40.913 40.800 0.039 0.000 0.953 52 D HN 0.242 nan 8.370 nan 0.000 0.478 53 Q N 0.446 120.293 119.800 0.080 0.000 2.246 53 Q HA 0.312 4.644 4.340 -0.013 0.000 0.202 53 Q C 0.215 176.273 176.000 0.097 0.000 0.883 53 Q CA -0.197 55.649 55.803 0.073 0.000 0.952 53 Q CB 0.721 29.494 28.738 0.059 0.000 1.078 53 Q HN 0.322 nan 8.270 nan 0.000 0.493 54 A N 1.194 124.083 122.820 0.115 0.000 2.546 54 A HA 0.172 4.484 4.320 -0.013 0.000 0.243 54 A C 0.077 177.807 177.584 0.243 0.000 1.063 54 A CA 0.584 52.718 52.037 0.160 0.000 0.757 54 A CB 0.167 19.226 19.000 0.098 0.000 0.991 54 A HN 0.089 nan 8.150 nan 0.000 0.503 55 T N 2.821 117.570 114.554 0.326 0.000 3.060 55 T HA 0.409 4.751 4.350 -0.013 0.000 0.367 55 T C 0.221 175.031 174.700 0.183 0.000 1.229 55 T CA -0.044 62.187 62.100 0.218 0.000 1.104 55 T CB 0.298 69.248 68.868 0.137 0.000 1.083 55 T HN 0.918 nan 8.240 nan 0.000 0.524 56 S N 3.162 118.849 115.700 -0.023 0.000 2.565 56 S HA 0.472 4.934 4.470 -0.013 0.000 0.276 56 S C 0.921 175.387 174.600 -0.223 0.000 1.326 56 S CA -0.787 57.089 58.200 -0.540 0.000 1.045 56 S CB 0.905 63.790 63.200 -0.526 0.000 0.918 56 S HN 0.563 nan 8.310 nan 0.000 0.505 57 L N 1.218 122.306 121.223 -0.224 0.000 2.519 57 L HA 0.397 4.729 4.340 -0.013 0.000 0.194 57 L C 1.071 177.913 176.870 -0.046 0.000 1.072 57 L CA 0.007 54.793 54.840 -0.090 0.000 0.845 57 L CB 0.011 42.033 42.059 -0.061 0.000 1.138 57 L HN 0.889 nan 8.230 nan 0.000 0.487 58 R N -0.528 119.928 120.500 -0.073 0.000 2.728 58 R HA 0.524 4.856 4.340 -0.013 0.000 0.274 58 R C -1.609 174.603 176.300 -0.146 0.000 1.030 58 R CA -0.752 55.329 56.100 -0.032 0.000 0.876 58 R CB 1.865 32.138 30.300 -0.046 0.000 1.259 58 R HN -0.055 nan 8.270 nan 0.000 0.468 59 I N 1.648 122.093 120.570 -0.208 0.000 2.433 59 I HA 0.528 4.690 4.170 -0.013 0.000 0.292 59 I C -1.624 174.371 176.117 -0.203 0.000 1.001 59 I CA -1.369 59.720 61.300 -0.351 0.000 1.119 59 I CB 1.837 39.418 38.000 -0.698 0.000 1.289 59 I HN 0.651 nan 8.210 nan 0.000 0.438 60 L N 8.120 129.259 121.223 -0.140 0.000 2.410 60 L HA 0.535 4.867 4.340 -0.013 0.000 0.270 60 L C -1.290 175.555 176.870 -0.042 0.000 0.983 60 L CA -0.304 54.481 54.840 -0.090 0.000 0.822 60 L CB 1.670 43.679 42.059 -0.084 0.000 1.285 60 L HN 0.625 nan 8.230 nan 0.000 0.409 61 N N 2.784 121.461 118.700 -0.039 0.000 2.420 61 N HA 0.151 4.883 4.740 -0.013 0.000 0.249 61 N C -0.156 175.332 175.510 -0.037 0.000 1.033 61 N CA -0.182 52.867 53.050 -0.001 0.000 0.944 61 N CB 0.784 39.267 38.487 -0.007 0.000 1.113 61 N HN 0.804 nan 8.380 nan 0.000 0.502 62 N N 3.021 121.668 118.700 -0.089 0.000 2.268 62 N HA 0.169 4.901 4.740 -0.013 0.000 0.204 62 N C 1.051 176.512 175.510 -0.083 0.000 1.124 62 N CA 0.299 53.276 53.050 -0.121 0.000 0.838 62 N CB 0.192 38.551 38.487 -0.213 0.000 0.994 62 N HN 0.654 nan 8.380 nan 0.000 0.489 63 G N 0.376 109.168 108.800 -0.013 0.000 2.217 63 G HA2 -0.351 3.601 3.960 -0.013 0.000 0.246 63 G HA3 -0.351 3.601 3.960 -0.013 0.000 0.246 63 G C 0.615 175.684 174.900 0.282 0.000 0.990 63 G CA 0.605 45.762 45.100 0.094 0.000 0.627 63 G HN 0.785 nan 8.290 nan 0.000 0.522 64 H N -1.530 117.653 119.070 0.189 0.000 3.535 64 H HA 0.791 5.341 4.556 -0.009 0.000 0.260 64 H C 0.654 176.129 175.328 0.246 0.000 1.173 64 H CA 0.762 57.012 56.048 0.337 0.000 1.168 64 H CB 0.283 30.187 29.762 0.236 0.000 1.568 64 H HN 1.442 nan 8.280 nan 0.000 0.602 65 A N 0.599 123.372 122.820 -0.078 0.000 2.410 65 A HA 0.462 4.774 4.320 -0.013 0.000 0.300 65 A C -1.939 175.647 177.584 0.003 0.000 1.077 65 A CA -0.656 51.344 52.037 -0.062 0.000 0.610 65 A CB 0.120 19.008 19.000 -0.187 0.000 1.371 65 A HN 0.445 nan 8.150 nan 0.000 0.510 66 F N 0.351 120.332 119.950 0.051 0.000 2.482 66 F HA 0.769 5.275 4.527 -0.034 0.000 0.331 66 F C -0.435 175.330 175.800 -0.059 0.000 1.115 66 F CA -0.735 57.223 58.000 -0.069 0.000 0.955 66 F CB 1.343 40.261 39.000 -0.138 0.000 1.136 66 F HN 0.513 nan 8.300 nan 0.000 0.452 67 N N 2.344 121.040 118.700 -0.005 0.000 2.399 67 N HA 0.561 5.293 4.740 -0.013 0.000 0.295 67 N C -1.602 173.790 175.510 -0.197 0.000 1.048 67 N CA -1.039 51.952 53.050 -0.098 0.000 0.886 67 N CB 2.665 41.098 38.487 -0.090 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.308 121.953 119.914 -0.448 0.000 2.347 68 V HA 0.182 4.294 4.120 -0.013 0.000 0.280 68 V C -0.126 175.708 176.094 -0.434 0.000 1.021 68 V CA -0.464 61.451 62.300 -0.641 0.000 0.847 68 V CB 0.881 31.926 31.823 -1.296 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.444 69 E N 4.047 124.064 120.200 -0.306 0.000 2.283 69 E HA 0.625 4.967 4.350 -0.013 0.000 0.271 69 E C -1.315 175.131 176.600 -0.256 0.000 1.031 69 E CA -0.339 55.977 56.400 -0.140 0.000 0.868 69 E CB 1.650 31.293 29.700 -0.096 0.000 1.094 69 E HN 0.486 nan 8.360 nan 0.000 0.401 70 F N 0.401 120.344 119.950 -0.011 0.000 2.579 70 F HA 0.166 4.685 4.527 -0.012 0.000 0.324 70 F C 0.088 175.916 175.800 0.047 0.000 1.058 70 F CA -1.123 56.896 58.000 0.032 0.000 0.944 70 F CB 1.385 40.403 39.000 0.030 0.000 1.245 70 F HN 0.311 nan 8.300 nan 0.000 0.477 71 D N 1.623 122.161 120.400 0.229 0.000 2.348 71 D HA 0.057 4.689 4.640 -0.013 0.000 0.259 71 D C -0.041 176.381 176.300 0.203 0.000 1.296 71 D CA -0.102 53.999 54.000 0.168 0.000 0.931 71 D CB 0.200 41.074 40.800 0.123 0.000 1.067 71 D HN 0.486 nan 8.370 nan 0.000 0.503 72 D N 1.351 121.889 120.400 0.231 0.000 2.587 72 D HA -0.040 4.592 4.640 -0.013 0.000 0.233 72 D C 0.706 177.184 176.300 0.296 0.000 1.213 72 D CA -0.237 53.932 54.000 0.281 0.000 0.827 72 D CB -0.293 40.794 40.800 0.479 0.000 1.006 72 D HN 0.208 nan 8.370 nan 0.000 0.490 73 S N -1.329 114.492 115.700 0.201 0.000 2.528 73 S HA 0.058 4.520 4.470 -0.013 0.000 0.219 73 S C 0.770 175.451 174.600 0.136 0.000 0.985 73 S CA -0.006 58.301 58.200 0.177 0.000 0.914 73 S CB 0.125 63.399 63.200 0.123 0.000 0.776 73 S HN 0.282 nan 8.310 nan 0.000 0.526 74 Q N -0.023 119.840 119.800 0.104 0.000 2.511 74 Q HA 0.317 4.649 4.340 -0.013 0.000 0.289 74 Q C -1.802 174.216 176.000 0.030 0.000 1.021 74 Q CA -0.891 54.948 55.803 0.060 0.000 0.785 74 Q CB 1.286 30.056 28.738 0.053 0.000 1.472 74 Q HN 0.033 nan 8.270 nan 0.000 0.411 75 D N 1.662 122.063 120.400 0.001 0.000 2.745 75 D HA 0.031 4.663 4.640 -0.013 0.000 0.229 75 D C 0.323 176.632 176.300 0.015 0.000 1.088 75 D CA 0.579 54.569 54.000 -0.017 0.000 1.054 75 D CB 0.250 41.030 40.800 -0.033 0.000 1.132 75 D HN 0.266 nan 8.370 nan 0.000 0.464 76 K N 0.145 120.567 120.400 0.037 0.000 2.128 76 K HA 0.170 4.482 4.320 -0.013 0.000 0.202 76 K C 0.699 177.345 176.600 0.077 0.000 1.050 76 K CA 0.477 56.800 56.287 0.060 0.000 0.966 76 K CB 0.578 33.127 32.500 0.081 0.000 0.759 76 K HN 0.116 nan 8.250 nan 0.000 0.454 77 A N 1.735 124.601 122.820 0.076 0.000 2.410 77 A HA 0.480 4.792 4.320 -0.013 0.000 0.289 77 A C -0.595 177.104 177.584 0.192 0.000 1.200 77 A CA -0.719 51.410 52.037 0.154 0.000 0.751 77 A CB 0.820 19.781 19.000 -0.066 0.000 1.161 77 A HN 0.015 nan 8.150 nan 0.000 0.459 78 V N 0.327 120.365 119.914 0.207 0.000 3.001 78 V HA 0.913 5.025 4.120 -0.013 0.000 0.314 78 V C -1.004 175.117 176.094 0.046 0.000 1.099 78 V CA -1.054 61.325 62.300 0.131 0.000 0.989 78 V CB 1.758 33.588 31.823 0.012 0.000 1.040 78 V HN 1.001 nan 8.190 nan 0.000 0.434 79 L N 2.308 123.504 121.223 -0.044 0.000 2.356 79 L HA 0.801 5.133 4.340 -0.013 0.000 0.277 79 L C -0.349 176.419 176.870 -0.171 0.000 0.996 79 L CA 0.012 54.695 54.840 -0.262 0.000 0.822 79 L CB 1.286 42.953 42.059 -0.652 0.000 1.256 79 L HN 0.941 nan 8.230 nan 0.000 0.413 80 K N 2.838 123.132 120.400 -0.176 0.000 2.439 80 K HA 0.878 5.190 4.320 -0.013 0.000 0.260 80 K C -0.246 176.266 176.600 -0.147 0.000 1.032 80 K CA -0.593 55.626 56.287 -0.114 0.000 0.882 80 K CB 1.831 34.286 32.500 -0.075 0.000 1.420 80 K HN 0.904 nan 8.250 nan 0.000 0.455 81 G N 0.052 108.791 108.800 -0.100 0.000 2.598 81 G HA2 0.034 3.986 3.960 -0.013 0.000 0.244 81 G HA3 0.034 3.986 3.960 -0.013 0.000 0.244 81 G C 0.477 175.305 174.900 -0.119 0.000 1.302 81 G CA 0.061 45.109 45.100 -0.086 0.000 0.903 81 G HN 1.276 nan 8.290 nan 0.000 0.575 82 G N -0.746 108.018 108.800 -0.059 0.000 2.611 82 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.301 82 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.301 82 G C -0.374 174.529 174.900 0.005 0.000 1.233 82 G CA 1.714 46.798 45.100 -0.025 0.000 0.993 82 G HN 1.603 nan 8.290 nan 0.000 0.553 83 P HA 0.262 nan 4.420 nan 0.000 0.257 83 P C 0.589 177.850 177.300 -0.064 0.000 1.281 83 P CA 0.194 63.288 63.100 -0.008 0.000 0.826 83 P CB -0.018 31.693 31.700 0.018 0.000 1.237 84 L N 0.448 121.596 121.223 -0.125 0.000 2.350 84 L HA 0.379 4.711 4.340 -0.013 0.000 0.275 84 L C 0.334 177.213 176.870 0.015 0.000 1.099 84 L CA -0.275 54.503 54.840 -0.103 0.000 0.808 84 L CB 0.526 42.430 42.059 -0.258 0.000 1.149 84 L HN -0.236 nan 8.230 nan 0.000 0.442 85 D N 2.435 122.896 120.400 0.102 0.000 2.381 85 D HA 0.550 5.182 4.640 -0.013 0.000 0.235 85 D C 0.353 176.705 176.300 0.087 0.000 1.068 85 D CA 0.409 54.449 54.000 0.066 0.000 0.832 85 D CB 1.942 42.769 40.800 0.045 0.000 1.101 85 D HN 0.775 nan 8.370 nan 0.000 0.515 86 G N 2.007 110.824 108.800 0.028 0.000 2.631 86 G HA2 -0.142 3.810 3.960 -0.013 0.000 0.504 86 G HA3 -0.142 3.810 3.960 -0.013 0.000 0.504 86 G C -0.582 174.323 174.900 0.008 0.000 1.306 86 G CA -0.916 44.161 45.100 -0.039 0.000 0.897 86 G HN 0.388 nan 8.290 nan 0.000 0.520 87 T N 0.771 115.260 114.554 -0.108 0.000 2.794 87 T HA 0.616 4.958 4.350 -0.013 0.000 0.280 87 T C -1.025 173.563 174.700 -0.186 0.000 0.987 87 T CA -0.022 62.033 62.100 -0.075 0.000 0.993 87 T CB 1.228 70.026 68.868 -0.117 0.000 0.939 87 T HN 0.492 nan 8.240 nan 0.000 0.449 88 Y N 1.815 121.999 120.300 -0.193 0.000 2.335 88 Y HA 0.456 4.997 4.550 -0.015 0.000 0.338 88 Y C 0.901 176.697 175.900 -0.172 0.000 0.977 88 Y CA -1.055 56.926 58.100 -0.198 0.000 1.114 88 Y CB 1.124 39.504 38.460 -0.133 0.000 1.182 88 Y HN 0.354 nan 8.280 nan 0.000 0.463 89 R N 2.557 122.860 120.500 -0.329 0.000 2.357 89 R HA 0.344 4.676 4.340 -0.013 0.000 0.296 89 R C -0.938 175.288 176.300 -0.123 0.000 1.052 89 R CA -1.103 54.813 56.100 -0.307 0.000 0.988 89 R CB 1.038 30.927 30.300 -0.685 0.000 1.025 89 R HN 0.525 nan 8.270 nan 0.000 0.469 90 L N 4.607 125.800 121.223 -0.051 0.000 2.418 90 L HA 0.094 4.426 4.340 -0.013 0.000 0.274 90 L C 0.564 177.394 176.870 -0.066 0.000 1.135 90 L CA 0.790 55.441 54.840 -0.316 0.000 0.870 90 L CB 0.490 42.225 42.059 -0.541 0.000 1.154 90 L HN 0.773 nan 8.230 nan 0.000 0.462 91 I N 2.758 123.371 120.570 0.072 0.000 3.300 91 I HA 0.152 4.314 4.170 -0.013 0.000 0.279 91 I C -0.213 176.020 176.117 0.194 0.000 1.172 91 I CA 0.073 61.515 61.300 0.236 0.000 1.431 91 I CB 0.339 38.540 38.000 0.335 0.000 1.240 91 I HN 0.882 nan 8.210 nan 0.000 0.453 92 Q N 0.477 120.360 119.800 0.138 0.000 2.633 92 Q HA 0.413 4.745 4.340 -0.013 0.000 0.289 92 Q C -1.233 174.888 176.000 0.201 0.000 0.940 92 Q CA -0.791 55.125 55.803 0.188 0.000 0.785 92 Q CB 1.568 30.352 28.738 0.077 0.000 1.467 92 Q HN 0.161 nan 8.270 nan 0.000 0.401 93 F N -1.050 118.985 119.950 0.143 0.000 2.588 93 F HA 0.905 5.428 4.527 -0.007 0.000 0.310 93 F C -0.999 174.746 175.800 -0.092 0.000 1.082 93 F CA -0.586 57.381 58.000 -0.055 0.000 0.929 93 F CB 1.896 40.844 39.000 -0.085 0.000 1.254 93 F HN 0.867 nan 8.300 nan 0.000 0.455 94 H N -0.211 118.909 119.070 0.083 0.000 2.933 94 H HA 0.655 5.207 4.556 -0.008 0.000 0.310 94 H C -2.242 172.873 175.328 -0.356 0.000 1.351 94 H CA -1.114 54.828 56.048 -0.177 0.000 1.137 94 H CB 1.826 31.491 29.762 -0.163 0.000 1.853 94 H HN 0.656 nan 8.280 nan 0.000 0.539 95 F N -0.327 119.510 119.950 -0.189 0.000 2.620 95 F HA 0.492 5.007 4.527 -0.020 0.000 0.320 95 F C 0.050 175.803 175.800 -0.078 0.000 1.069 95 F CA -0.664 57.316 58.000 -0.035 0.000 0.953 95 F CB 1.957 41.013 39.000 0.093 0.000 1.322 95 F HN 0.422 nan 8.300 nan 0.000 0.479 96 H N 0.065 119.429 119.070 0.490 0.000 2.667 96 H HA 0.357 4.908 4.556 -0.008 0.000 0.353 96 H C -1.544 174.072 175.328 0.479 0.000 1.072 96 H CA -0.896 55.311 56.048 0.266 0.000 1.214 96 H CB 2.119 32.031 29.762 0.250 0.000 1.600 96 H HN 0.805 nan 8.280 nan 0.000 0.527 97 W N 1.565 123.103 121.300 0.398 0.000 3.047 97 W HA 0.698 5.338 4.660 -0.033 0.000 0.341 97 W C -0.711 176.021 176.519 0.356 0.000 1.225 97 W CA -1.356 56.197 57.345 0.347 0.000 1.150 97 W CB 0.523 30.219 29.460 0.394 0.000 1.470 97 W HN 0.682 nan 8.180 nan 0.000 0.578 98 G N -0.179 108.903 108.800 0.470 0.000 2.601 98 G HA2 0.422 4.374 3.960 -0.013 0.000 0.317 98 G HA3 0.422 4.374 3.960 -0.013 0.000 0.317 98 G C 0.271 175.412 174.900 0.401 0.000 1.246 98 G CA -0.431 44.904 45.100 0.393 0.000 1.012 98 G HN 0.873 nan 8.290 nan 0.000 0.494 99 S N -1.366 114.526 115.700 0.319 0.000 2.496 99 S HA 0.243 4.705 4.470 -0.013 0.000 0.224 99 S C 0.689 175.407 174.600 0.196 0.000 0.996 99 S CA 0.162 58.514 58.200 0.253 0.000 0.927 99 S CB -0.304 63.022 63.200 0.210 0.000 0.774 99 S HN 0.318 nan 8.310 nan 0.000 0.524 100 L N 0.693 122.025 121.223 0.182 0.000 2.376 100 L HA 0.490 4.822 4.340 -0.013 0.000 0.258 100 L C -0.074 176.859 176.870 0.105 0.000 1.013 100 L CA -0.919 53.994 54.840 0.121 0.000 0.822 100 L CB 1.486 43.605 42.059 0.099 0.000 1.388 100 L HN -0.189 nan 8.230 nan 0.000 0.413 101 D N 1.269 121.710 120.400 0.068 0.000 2.309 101 D HA -0.078 4.554 4.640 -0.013 0.000 0.212 101 D C 1.653 177.966 176.300 0.023 0.000 0.968 101 D CA 1.197 55.228 54.000 0.051 0.000 0.882 101 D CB 0.135 40.953 40.800 0.029 0.000 0.918 101 D HN 0.824 nan 8.370 nan 0.000 0.503 102 G N -0.031 108.772 108.800 0.006 0.000 3.088 102 G HA2 0.035 3.987 3.960 -0.013 0.000 0.212 102 G HA3 0.035 3.987 3.960 -0.013 0.000 0.212 102 G C 0.370 175.218 174.900 -0.086 0.000 1.173 102 G CA -0.075 45.000 45.100 -0.042 0.000 0.779 102 G HN 0.348 nan 8.290 nan 0.000 0.540 103 Q N -3.430 116.322 119.800 -0.079 0.000 2.534 103 Q HA 0.623 4.955 4.340 -0.013 0.000 0.290 103 Q C 0.090 175.944 176.000 -0.243 0.000 0.991 103 Q CA -0.610 55.042 55.803 -0.251 0.000 0.783 103 Q CB 1.579 30.206 28.738 -0.184 0.000 1.470 103 Q HN 0.325 nan 8.270 nan 0.000 0.406 104 G N 0.461 108.872 108.800 -0.648 0.000 3.211 104 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.202 104 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.202 104 G C 0.116 174.905 174.900 -0.186 0.000 1.035 104 G CA 0.051 44.960 45.100 -0.318 0.000 0.846 104 G HN 1.107 nan 8.290 nan 0.000 0.464 105 S N 0.417 116.045 115.700 -0.119 0.000 2.600 105 S HA 0.601 5.063 4.470 -0.013 0.000 0.265 105 S C 0.818 175.442 174.600 0.039 0.000 1.325 105 S CA 0.620 58.912 58.200 0.152 0.000 1.002 105 S CB 2.021 65.466 63.200 0.409 0.000 0.921 105 S HN 0.359 nan 8.310 nan 0.000 0.554 106 E N 0.391 120.717 120.200 0.210 0.000 2.110 106 E HA 0.056 4.398 4.350 -0.013 0.000 0.193 106 E C -0.131 176.492 176.600 0.039 0.000 0.950 106 E CA 0.405 56.885 56.400 0.134 0.000 0.840 106 E CB -0.120 29.619 29.700 0.066 0.000 0.809 106 E HN 0.762 nan 8.360 nan 0.000 0.465 107 H N 0.671 119.861 119.070 0.200 0.000 2.551 107 H HA 0.175 4.723 4.556 -0.014 0.000 0.358 107 H C -0.012 175.490 175.328 0.289 0.000 1.151 107 H CA 0.347 56.515 56.048 0.201 0.000 1.374 107 H CB 1.089 31.002 29.762 0.252 0.000 1.473 107 H HN -0.002 nan 8.280 nan 0.000 0.574 108 T N -0.911 113.770 114.554 0.211 0.000 2.907 108 T HA 0.575 4.917 4.350 -0.013 0.000 0.292 108 T C -0.846 173.822 174.700 -0.054 0.000 1.043 108 T CA -1.015 61.100 62.100 0.026 0.000 1.003 108 T CB 1.225 70.058 68.868 -0.058 0.000 1.084 108 T HN 0.265 nan 8.240 nan 0.000 0.483 109 V N 2.714 122.534 119.914 -0.157 0.000 2.313 109 V HA 0.356 4.468 4.120 -0.013 0.000 0.278 109 V C -0.385 175.612 176.094 -0.162 0.000 1.017 109 V CA -0.492 61.685 62.300 -0.205 0.000 0.823 109 V CB 0.514 32.260 31.823 -0.129 0.000 1.010 109 V HN 1.121 nan 8.190 nan 0.000 0.443 110 D N 4.480 124.786 120.400 -0.157 0.000 2.800 110 D HA -0.167 4.465 4.640 -0.013 0.000 0.232 110 D C 1.007 177.251 176.300 -0.092 0.000 1.137 110 D CA 0.913 54.853 54.000 -0.100 0.000 0.718 110 D CB -0.501 40.261 40.800 -0.064 0.000 1.084 110 D HN 0.842 nan 8.370 nan 0.000 0.432 111 K N -2.546 117.792 120.400 -0.104 0.000 3.547 111 K HA -0.262 4.050 4.320 -0.013 0.000 0.309 111 K C 0.530 177.054 176.600 -0.127 0.000 1.324 111 K CA 1.294 57.524 56.287 -0.095 0.000 0.988 111 K CB -1.257 31.202 32.500 -0.068 0.000 1.261 111 K HN 0.563 nan 8.250 nan 0.000 0.444 112 K N 2.425 122.720 120.400 -0.175 0.000 2.312 112 K HA 0.147 4.459 4.320 -0.013 0.000 0.287 112 K C -0.402 176.001 176.600 -0.328 0.000 1.062 112 K CA -0.088 56.038 56.287 -0.268 0.000 0.934 112 K CB 0.586 32.880 32.500 -0.343 0.000 1.027 112 K HN -0.034 nan 8.250 nan 0.000 0.478 113 K N 3.553 123.768 120.400 -0.308 0.000 2.172 113 K HA 0.180 4.492 4.320 -0.013 0.000 0.276 113 K C -0.818 175.593 176.600 -0.315 0.000 1.013 113 K CA -0.562 55.563 56.287 -0.269 0.000 0.913 113 K CB 0.860 33.190 32.500 -0.284 0.000 1.055 113 K HN 0.411 nan 8.250 nan 0.000 0.461 114 Y N -0.199 120.012 120.300 -0.147 0.000 2.480 114 Y HA 0.200 4.742 4.550 -0.014 0.000 0.323 114 Y C 1.390 177.292 175.900 0.003 0.000 1.267 114 Y CA -0.254 57.814 58.100 -0.053 0.000 1.336 114 Y CB 1.131 39.607 38.460 0.025 0.000 1.361 114 Y HN 0.728 nan 8.280 nan 0.000 0.518 115 A N 0.751 123.716 122.820 0.242 0.000 2.015 115 A HA 0.348 4.661 4.320 -0.013 0.000 0.219 115 A C 0.761 178.507 177.584 0.270 0.000 1.163 115 A CA 1.676 53.823 52.037 0.184 0.000 0.646 115 A CB -0.554 18.537 19.000 0.150 0.000 0.806 115 A HN 0.765 nan 8.150 nan 0.000 0.448 116 A N -1.854 121.176 122.820 0.350 0.000 2.540 116 A HA 0.658 4.970 4.320 -0.013 0.000 0.291 116 A C -1.082 176.774 177.584 0.453 0.000 1.083 116 A CA -0.177 52.135 52.037 0.458 0.000 0.650 116 A CB 0.632 19.973 19.000 0.568 0.000 1.292 116 A HN 0.219 nan 8.150 nan 0.000 0.435 117 E N -0.025 120.447 120.200 0.453 0.000 2.291 117 E HA 0.485 4.827 4.350 -0.013 0.000 0.276 117 E C -2.018 174.651 176.600 0.115 0.000 0.896 117 E CA -0.649 55.917 56.400 0.277 0.000 0.774 117 E CB 1.687 31.530 29.700 0.237 0.000 1.227 117 E HN 0.765 nan 8.360 nan 0.000 0.413 118 L N 4.932 126.159 121.223 0.007 0.000 2.276 118 L HA 0.380 4.712 4.340 -0.013 0.000 0.286 118 L C -1.381 175.395 176.870 -0.155 0.000 1.061 118 L CA 0.041 54.680 54.840 -0.335 0.000 0.807 118 L CB 0.670 42.526 42.059 -0.339 0.000 1.177 118 L HN 0.614 nan 8.230 nan 0.000 0.429 119 H N 5.759 124.649 119.070 -0.299 0.000 2.638 119 H HA 0.427 4.974 4.556 -0.014 0.000 0.317 119 H C -0.940 174.242 175.328 -0.243 0.000 1.006 119 H CA -0.847 55.088 56.048 -0.188 0.000 1.222 119 H CB 1.258 30.920 29.762 -0.167 0.000 1.419 119 H HN 0.507 nan 8.280 nan 0.000 0.489 120 L N 4.830 126.074 121.223 0.035 0.000 2.259 120 L HA 0.218 4.550 4.340 -0.013 0.000 0.288 120 L C -0.372 176.486 176.870 -0.019 0.000 1.051 120 L CA -0.685 54.166 54.840 0.018 0.000 0.824 120 L CB 0.931 43.063 42.059 0.123 0.000 1.206 120 L HN 0.381 nan 8.230 nan 0.000 0.429 121 V N 2.945 122.822 119.914 -0.062 0.000 2.432 121 V HA 0.233 4.345 4.120 -0.013 0.000 0.271 121 V C -0.269 175.768 176.094 -0.095 0.000 1.046 121 V CA -0.494 61.827 62.300 0.034 0.000 0.945 121 V CB 0.338 32.297 31.823 0.226 0.000 0.992 121 V HN 0.596 nan 8.190 nan 0.000 0.471 122 H N 3.745 122.928 119.070 0.189 0.000 2.622 122 H HA 0.669 5.218 4.556 -0.011 0.000 0.363 122 H C -0.596 174.971 175.328 0.399 0.000 1.151 122 H CA -0.672 55.512 56.048 0.228 0.000 1.184 122 H CB 1.611 31.451 29.762 0.129 0.000 1.643 122 H HN 0.783 nan 8.280 nan 0.000 0.531 123 W N 1.052 122.571 121.300 0.366 0.000 2.844 123 W HA 0.416 5.068 4.660 -0.013 0.000 0.340 123 W C -0.737 175.769 176.519 -0.023 0.000 1.093 123 W CA -0.945 56.521 57.345 0.201 0.000 1.212 123 W CB 0.956 30.496 29.460 0.134 0.000 1.422 123 W HN 0.443 nan 8.180 nan 0.000 0.515 124 N N 3.191 121.810 118.700 -0.135 0.000 2.427 124 N HA -0.008 4.724 4.740 -0.013 0.000 0.269 124 N C 0.685 176.022 175.510 -0.289 0.000 1.235 124 N CA 0.614 53.229 53.050 -0.724 0.000 0.934 124 N CB 0.841 38.947 38.487 -0.635 0.000 1.121 124 N HN 0.533 nan 8.380 nan 0.000 0.480 128 Y N 1.916 122.257 120.300 0.069 0.000 2.466 128 Y HA 0.330 4.871 4.550 -0.014 0.000 0.272 128 Y C 1.878 177.851 175.900 0.121 0.000 1.169 128 Y CA 0.663 58.810 58.100 0.079 0.000 1.285 128 Y CB 0.690 39.180 38.460 0.049 0.000 1.078 128 Y HN 0.492 nan 8.280 nan 0.000 0.523 129 G N 0.694 109.689 108.800 0.325 0.000 3.078 129 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.227 129 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.227 129 G C 0.012 175.046 174.900 0.223 0.000 1.306 129 G CA 0.829 46.092 45.100 0.271 0.000 0.841 129 G HN 0.512 nan 8.290 nan 0.000 0.530 130 D N -1.786 118.561 120.400 -0.090 0.000 2.579 130 D HA 0.601 5.233 4.640 -0.013 0.000 0.257 130 D C 0.628 176.399 176.300 -0.880 0.000 1.176 130 D CA -0.424 53.226 54.000 -0.583 0.000 0.914 130 D CB 0.174 40.825 40.800 -0.247 0.000 1.431 130 D HN 0.196 nan 8.370 nan 0.000 0.454 131 F N 0.875 120.047 119.950 -1.296 0.000 2.126 131 F HA 0.048 4.570 4.527 -0.008 0.000 0.299 131 F C 2.194 177.756 175.800 -0.397 0.000 1.096 131 F CA 2.416 59.848 58.000 -0.946 0.000 1.255 131 F CB -0.308 38.229 39.000 -0.771 0.000 0.997 131 F HN 0.539 nan 8.300 nan 0.000 0.479 132 G N -0.342 108.365 108.800 -0.154 0.000 2.422 132 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.218 132 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.218 132 G C 1.643 176.432 174.900 -0.185 0.000 1.146 132 G CA 0.909 45.941 45.100 -0.115 0.000 0.769 132 G HN 0.229 nan 8.290 nan 0.000 0.547 133 K N 0.735 121.024 120.400 -0.185 0.000 2.062 133 K HA 0.265 4.577 4.320 -0.013 0.000 0.205 133 K C 2.806 179.251 176.600 -0.258 0.000 1.051 133 K CA 1.041 57.232 56.287 -0.159 0.000 0.941 133 K CB -0.568 31.899 32.500 -0.055 0.000 0.719 133 K HN 0.195 nan 8.250 nan 0.000 0.440 134 A N 0.661 123.341 122.820 -0.233 0.000 1.978 134 A HA -0.135 4.177 4.320 -0.013 0.000 0.220 134 A C 2.012 179.391 177.584 -0.342 0.000 1.170 134 A CA 1.853 53.750 52.037 -0.233 0.000 0.636 134 A CB -0.932 18.084 19.000 0.026 0.000 0.810 134 A HN 0.183 nan 8.150 nan 0.000 0.448 135 V N -2.918 116.752 119.914 -0.405 0.000 3.444 135 V HA -0.061 4.051 4.120 -0.013 0.000 0.271 135 V C 1.205 177.168 176.094 -0.219 0.000 1.188 135 V CA 1.641 63.749 62.300 -0.319 0.000 1.168 135 V CB -0.990 30.643 31.823 -0.317 0.000 0.810 135 V HN 0.624 nan 8.190 nan 0.000 0.500 136 Q N -0.190 119.459 119.800 -0.251 0.000 2.194 136 Q HA 0.311 4.643 4.340 -0.013 0.000 0.214 136 Q C -0.111 175.739 176.000 -0.250 0.000 0.838 136 Q CA -0.082 55.598 55.803 -0.204 0.000 0.972 136 Q CB 0.637 29.268 28.738 -0.179 0.000 1.131 136 Q HN 0.630 nan 8.270 nan 0.000 0.498 137 Q N -0.368 119.236 119.800 -0.327 0.000 2.377 137 Q HA 0.253 4.585 4.340 -0.013 0.000 0.271 137 Q C -2.132 173.782 176.000 -0.144 0.000 1.077 137 Q CA -2.111 53.487 55.803 -0.341 0.000 0.820 137 Q CB 1.619 29.849 28.738 -0.846 0.000 1.347 137 Q HN -0.127 nan 8.270 nan 0.000 0.444 138 P HA -0.145 nan 4.420 nan 0.000 0.218 138 P C 0.119 177.454 177.300 0.058 0.000 1.148 138 P CA 1.415 64.523 63.100 0.013 0.000 0.822 138 P CB 0.312 32.032 31.700 0.033 0.000 0.784 139 D N -2.393 118.079 120.400 0.120 0.000 2.696 139 D HA 0.161 4.793 4.640 -0.013 0.000 0.269 139 D C 1.508 178.015 176.300 0.345 0.000 1.319 139 D CA -0.390 53.741 54.000 0.219 0.000 0.826 139 D CB -0.969 39.977 40.800 0.242 0.000 1.086 139 D HN 0.017 nan 8.370 nan 0.000 0.481 140 G N 0.190 109.107 108.800 0.195 0.000 2.421 140 G HA2 0.104 4.056 3.960 -0.013 0.000 0.217 140 G HA3 0.104 4.056 3.960 -0.013 0.000 0.217 140 G C 0.603 175.662 174.900 0.265 0.000 1.143 140 G CA 0.296 45.516 45.100 0.199 0.000 0.784 140 G HN 0.292 nan 8.290 nan 0.000 0.541 141 L N -0.201 121.157 121.223 0.224 0.000 2.341 141 L HA 0.744 5.076 4.340 -0.013 0.000 0.267 141 L C -0.641 176.286 176.870 0.096 0.000 1.009 141 L CA -1.112 53.857 54.840 0.215 0.000 0.819 141 L CB 2.463 44.529 42.059 0.013 0.000 1.323 141 L HN 0.016 nan 8.230 nan 0.000 0.425 142 A N 2.204 125.026 122.820 0.003 0.000 2.411 142 A HA 0.689 5.001 4.320 -0.013 0.000 0.285 142 A C -1.081 176.354 177.584 -0.249 0.000 1.129 142 A CA -0.405 51.403 52.037 -0.380 0.000 0.736 142 A CB 1.340 19.816 19.000 -0.872 0.000 1.186 142 A HN 0.335 nan 8.150 nan 0.000 0.445 143 V N 3.285 122.878 119.914 -0.536 0.000 2.370 143 V HA 0.385 4.497 4.120 -0.013 0.000 0.283 143 V C -0.278 175.606 176.094 -0.350 0.000 1.023 143 V CA -0.522 61.472 62.300 -0.510 0.000 0.857 143 V CB 1.314 32.422 31.823 -1.191 0.000 0.985 143 V HN 0.798 nan 8.190 nan 0.000 0.443 144 L N 5.117 126.298 121.223 -0.070 0.000 2.265 144 L HA 0.762 5.094 4.340 -0.013 0.000 0.288 144 L C 0.621 177.540 176.870 0.081 0.000 1.058 144 L CA 0.534 55.358 54.840 -0.026 0.000 0.809 144 L CB 0.783 42.852 42.059 0.015 0.000 1.179 144 L HN 0.729 nan 8.230 nan 0.000 0.429 145 G N 6.358 115.236 108.800 0.130 0.000 2.379 145 G HA2 0.646 4.599 3.960 -0.013 0.000 0.327 145 G HA3 0.646 4.599 3.960 -0.013 0.000 0.327 145 G C -0.963 173.888 174.900 -0.082 0.000 1.145 145 G CA -0.450 44.769 45.100 0.198 0.000 0.905 145 G HN 0.576 nan 8.290 nan 0.000 0.466 146 I N 1.573 122.079 120.570 -0.107 0.000 2.499 146 I HA 0.310 4.472 4.170 -0.013 0.000 0.288 146 I C -0.810 175.221 176.117 -0.142 0.000 1.048 146 I CA -0.658 60.552 61.300 -0.149 0.000 1.062 146 I CB 2.108 40.087 38.000 -0.036 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.800 125.715 119.950 -0.058 0.000 2.418 147 F HA 0.386 4.905 4.527 -0.014 0.000 0.341 147 F C -0.020 175.718 175.800 -0.102 0.000 1.120 147 F CA -0.343 57.538 58.000 -0.199 0.000 1.232 147 F CB 0.591 39.082 39.000 -0.847 0.000 1.175 147 F HN 0.159 nan 8.300 nan 0.000 0.569 148 L N 3.033 124.404 121.223 0.247 0.000 2.333 148 L HA 0.429 4.761 4.340 -0.013 0.000 0.280 148 L C -0.379 176.647 176.870 0.261 0.000 1.004 148 L CA -0.715 54.262 54.840 0.229 0.000 0.820 148 L CB 1.749 43.975 42.059 0.278 0.000 1.247 148 L HN 0.588 nan 8.230 nan 0.000 0.416 149 K N 2.211 122.744 120.400 0.221 0.000 2.259 149 K HA 0.764 5.076 4.320 -0.013 0.000 0.249 149 K C -1.117 175.558 176.600 0.124 0.000 0.942 149 K CA -0.869 55.563 56.287 0.242 0.000 0.816 149 K CB 2.011 34.684 32.500 0.289 0.000 1.155 149 K HN 0.183 nan 8.250 nan 0.000 0.428 150 V N 2.324 122.289 119.914 0.086 0.000 2.508 150 V HA 0.420 4.532 4.120 -0.013 0.000 0.281 150 V C 0.657 176.770 176.094 0.031 0.000 1.041 150 V CA 0.859 63.180 62.300 0.035 0.000 1.016 150 V CB 0.310 32.141 31.823 0.014 0.000 0.984 150 V HN 1.095 nan 8.190 nan 0.000 0.478 151 G N 3.712 112.523 108.800 0.018 0.000 2.929 151 G HA2 0.336 4.288 3.960 -0.013 0.000 0.123 151 G HA3 0.336 4.288 3.960 -0.013 0.000 0.123 151 G C -0.181 174.723 174.900 0.007 0.000 1.212 151 G CA 0.260 45.371 45.100 0.017 0.000 1.238 151 G HN 0.820 nan 8.290 nan 0.000 0.617 152 S N 0.264 115.971 115.700 0.012 0.000 2.603 152 S HA 0.674 5.136 4.470 -0.013 0.000 0.268 152 S C 0.534 175.137 174.600 0.006 0.000 1.317 152 S CA 0.443 58.647 58.200 0.007 0.000 1.012 152 S CB 1.334 64.541 63.200 0.012 0.000 0.926 152 S HN 1.803 nan 8.310 nan 0.000 0.539 153 A N 1.124 123.945 122.820 0.002 0.000 2.462 153 A HA 0.436 4.748 4.320 -0.013 0.000 0.243 153 A C 0.260 177.858 177.584 0.022 0.000 1.076 153 A CA -0.364 51.674 52.037 0.002 0.000 0.773 153 A CB -0.136 18.864 19.000 -0.000 0.000 1.010 153 A HN 0.764 nan 8.150 nan 0.000 0.493 154 K N 3.311 123.732 120.400 0.035 0.000 2.266 154 K HA 0.431 4.743 4.320 -0.013 0.000 0.274 154 K C -2.239 174.408 176.600 0.079 0.000 1.090 154 K CA -2.190 54.135 56.287 0.064 0.000 0.925 154 K CB 0.965 33.520 32.500 0.091 0.000 1.225 154 K HN 0.299 nan 8.250 nan 0.000 0.458 155 P HA -0.163 nan 4.420 nan 0.000 0.216 155 P C 0.939 178.309 177.300 0.117 0.000 1.154 155 P CA 1.378 64.522 63.100 0.074 0.000 0.865 155 P CB 0.227 31.957 31.700 0.051 0.000 0.789 156 G N -0.613 108.263 108.800 0.127 0.000 2.470 156 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.220 156 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.220 156 G C 1.303 176.427 174.900 0.373 0.000 1.121 156 G CA 0.338 45.546 45.100 0.181 0.000 0.766 156 G HN 0.268 nan 8.290 nan 0.000 0.553 157 L N -0.332 121.081 121.223 0.317 0.000 2.529 157 L HA 0.318 4.650 4.340 -0.013 0.000 0.223 157 L C 2.430 179.471 176.870 0.285 0.000 1.113 157 L CA 0.917 55.978 54.840 0.369 0.000 0.861 157 L CB 0.080 42.298 42.059 0.265 0.000 1.012 157 L HN 0.152 nan 8.230 nan 0.000 0.461 158 Q N 0.303 120.235 119.800 0.220 0.000 2.084 158 Q HA -0.221 4.111 4.340 -0.013 0.000 0.202 158 Q C 2.098 178.211 176.000 0.187 0.000 0.978 158 Q CA 1.892 57.787 55.803 0.153 0.000 0.844 158 Q CB -0.051 28.749 28.738 0.103 0.000 0.898 158 Q HN 0.469 nan 8.270 nan 0.000 0.426 159 K N -0.959 119.613 120.400 0.287 0.000 2.063 159 K HA -0.139 4.174 4.320 -0.013 0.000 0.208 159 K C 1.971 178.802 176.600 0.384 0.000 1.048 159 K CA 1.540 58.020 56.287 0.322 0.000 0.928 159 K CB -0.199 32.537 32.500 0.393 0.000 0.713 159 K HN 0.080 nan 8.250 nan 0.000 0.442 160 V N 0.856 120.985 119.914 0.358 0.000 2.261 160 V HA -0.238 3.874 4.120 -0.013 0.000 0.246 160 V C 2.272 178.304 176.094 -0.103 0.000 1.047 160 V CA 1.586 63.915 62.300 0.049 0.000 1.015 160 V CB -0.417 31.466 31.823 0.101 0.000 0.642 160 V HN 0.093 nan 8.190 nan 0.000 0.446 161 V N 0.334 120.252 119.914 0.007 0.000 2.332 161 V HA -0.293 3.819 4.120 -0.013 0.000 0.248 161 V C 2.311 178.358 176.094 -0.078 0.000 1.055 161 V CA 2.286 64.556 62.300 -0.049 0.000 1.038 161 V CB -0.727 31.086 31.823 -0.017 0.000 0.651 161 V HN 0.590 nan 8.190 nan 0.000 0.450 162 D N -0.543 119.850 120.400 -0.012 0.000 2.144 162 D HA -0.126 4.506 4.640 -0.013 0.000 0.199 162 D C 1.995 178.273 176.300 -0.038 0.000 0.984 162 D CA 1.281 55.276 54.000 -0.008 0.000 0.834 162 D CB -0.195 40.629 40.800 0.041 0.000 0.955 162 D HN 0.368 nan 8.370 nan 0.000 0.465 163 V N 0.987 120.872 119.914 -0.049 0.000 3.380 163 V HA -0.053 4.059 4.120 -0.013 0.000 0.268 163 V C 2.110 178.074 176.094 -0.215 0.000 1.168 163 V CA 0.407 62.650 62.300 -0.095 0.000 1.156 163 V CB -0.321 31.461 31.823 -0.067 0.000 0.785 163 V HN 0.164 nan 8.190 nan 0.000 0.487 164 L N -0.543 120.512 121.223 -0.280 0.000 2.265 164 L HA -0.144 4.188 4.340 -0.013 0.000 0.215 164 L C 2.242 178.985 176.870 -0.211 0.000 1.117 164 L CA 1.423 56.058 54.840 -0.343 0.000 0.782 164 L CB -0.677 41.138 42.059 -0.407 0.000 0.914 164 L HN 0.336 nan 8.230 nan 0.000 0.441 165 D N -0.149 120.165 120.400 -0.143 0.000 2.144 165 D HA -0.130 4.502 4.640 -0.013 0.000 0.199 165 D C 2.294 178.542 176.300 -0.088 0.000 0.984 165 D CA 1.299 55.242 54.000 -0.096 0.000 0.834 165 D CB 0.141 40.901 40.800 -0.067 0.000 0.955 165 D HN 0.199 nan 8.370 nan 0.000 0.465 166 S N 0.192 115.835 115.700 -0.096 0.000 2.481 166 S HA -0.041 4.421 4.470 -0.013 0.000 0.231 166 S C 1.695 176.240 174.600 -0.092 0.000 0.996 166 S CA 0.315 58.467 58.200 -0.080 0.000 0.942 166 S CB 0.050 63.208 63.200 -0.070 0.000 0.768 166 S HN 0.446 nan 8.310 nan 0.000 0.520 167 I N -1.637 118.857 120.570 -0.128 0.000 3.569 167 I HA 0.451 4.613 4.170 -0.013 0.000 0.334 167 I C 1.059 177.114 176.117 -0.103 0.000 1.570 167 I CA -0.446 60.782 61.300 -0.120 0.000 1.082 167 I CB 0.267 38.169 38.000 -0.163 0.000 1.323 167 I HN -0.121 nan 8.210 nan 0.000 0.489 168 K N 1.834 122.183 120.400 -0.085 0.000 2.113 168 K HA -0.104 4.208 4.320 -0.013 0.000 0.208 168 K C 0.805 177.386 176.600 -0.033 0.000 1.047 168 K CA 1.975 58.225 56.287 -0.062 0.000 0.928 168 K CB 0.002 32.473 32.500 -0.048 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.446 169 T N -1.718 112.820 114.554 -0.027 0.000 2.950 169 T HA 0.244 4.586 4.350 -0.013 0.000 0.288 169 T C -0.567 174.129 174.700 -0.006 0.000 1.035 169 T CA -1.124 60.972 62.100 -0.007 0.000 1.028 169 T CB 1.833 70.699 68.868 -0.005 0.000 1.109 169 T HN 0.090 nan 8.240 nan 0.000 0.514 170 K N 0.086 120.492 120.400 0.010 0.000 2.484 170 K HA 0.312 4.624 4.320 -0.013 0.000 0.280 170 K C 1.443 178.033 176.600 -0.017 0.000 1.013 170 K CA 1.288 57.576 56.287 0.002 0.000 1.029 170 K CB -0.618 31.885 32.500 0.004 0.000 0.902 170 K HN 1.099 nan 8.250 nan 0.000 0.481 171 G N 3.186 111.971 108.800 -0.025 0.000 2.268 171 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.240 171 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.240 171 G C -0.249 174.632 174.900 -0.032 0.000 1.010 171 G CA 0.122 45.205 45.100 -0.028 0.000 0.618 171 G HN 0.603 nan 8.290 nan 0.000 0.516 172 K N 1.398 121.777 120.400 -0.035 0.000 2.270 172 K HA 0.534 4.846 4.320 -0.013 0.000 0.276 172 K C 0.287 176.853 176.600 -0.057 0.000 1.023 172 K CA 0.643 56.904 56.287 -0.043 0.000 0.955 172 K CB 1.176 33.649 32.500 -0.046 0.000 0.975 172 K HN 0.576 nan 8.250 nan 0.000 0.471 173 S N -0.094 115.572 115.700 -0.058 0.000 2.588 173 S HA 0.805 5.267 4.470 -0.013 0.000 0.275 173 S C -1.280 173.282 174.600 -0.064 0.000 1.130 173 S CA -1.104 57.054 58.200 -0.070 0.000 0.855 173 S CB 2.122 65.287 63.200 -0.058 0.000 1.116 173 S HN 0.652 nan 8.310 nan 0.000 0.472 174 A N 1.016 123.793 122.820 -0.071 0.000 2.475 174 A HA 0.697 5.009 4.320 -0.013 0.000 0.301 174 A C -1.083 176.502 177.584 0.003 0.000 1.059 174 A CA -0.833 51.181 52.037 -0.037 0.000 0.710 174 A CB 0.880 19.852 19.000 -0.048 0.000 1.288 174 A HN 0.819 nan 8.150 nan 0.000 0.408 175 D N 0.530 120.945 120.400 0.026 0.000 2.455 175 D HA 0.245 4.877 4.640 -0.013 0.000 0.241 175 D C -1.210 175.173 176.300 0.139 0.000 1.138 175 D CA 1.416 55.443 54.000 0.045 0.000 0.877 175 D CB 0.670 41.483 40.800 0.021 0.000 1.187 175 D HN 0.354 nan 8.370 nan 0.000 0.451 176 F N 1.937 121.830 119.950 -0.094 0.000 2.872 176 F HA 0.068 4.595 4.527 -0.001 0.000 0.363 176 F C -0.044 175.706 175.800 -0.085 0.000 1.357 176 F CA -0.495 57.446 58.000 -0.099 0.000 1.174 176 F CB 0.442 39.341 39.000 -0.168 0.000 1.860 176 F HN 0.104 nan 8.300 nan 0.000 0.615 177 T N -1.444 113.014 114.554 -0.159 0.000 2.881 177 T HA 0.345 4.687 4.350 -0.013 0.000 0.278 177 T C 0.436 175.026 174.700 -0.184 0.000 0.982 177 T CA -0.261 61.755 62.100 -0.140 0.000 0.989 177 T CB 1.142 69.969 68.868 -0.069 0.000 1.058 177 T HN 0.449 nan 8.240 nan 0.000 0.529 178 N N -1.191 117.457 118.700 -0.088 0.000 2.708 178 N HA -0.184 4.548 4.740 -0.013 0.000 0.249 178 N C -1.070 174.404 175.510 -0.060 0.000 1.097 178 N CA 0.510 53.526 53.050 -0.057 0.000 0.710 178 N CB -1.713 36.738 38.487 -0.060 0.000 1.032 178 N HN 0.622 nan 8.380 nan 0.000 0.551 179 F N 1.378 121.221 119.950 -0.178 0.000 2.411 179 F HA 0.353 4.877 4.527 -0.005 0.000 0.350 179 F C 0.164 176.054 175.800 0.150 0.000 1.114 179 F CA -1.238 56.706 58.000 -0.092 0.000 1.135 179 F CB 0.814 39.737 39.000 -0.127 0.000 1.120 179 F HN -0.044 nan 8.300 nan 0.000 0.495 180 D N 8.741 128.708 120.400 -0.721 0.000 2.396 180 D HA 0.254 4.886 4.640 -0.013 0.000 0.225 180 D C -1.738 174.199 176.300 -0.605 0.000 1.121 180 D CA -2.467 51.279 54.000 -0.422 0.000 0.853 180 D CB 1.558 42.205 40.800 -0.256 0.000 1.043 180 D HN 0.318 nan 8.370 nan 0.000 0.500 181 P HA -0.067 nan 4.420 nan 0.000 0.234 181 P C 0.956 178.296 177.300 0.068 0.000 1.167 181 P CA 0.329 63.455 63.100 0.043 0.000 0.763 181 P CB 0.414 32.082 31.700 -0.054 0.000 0.835 182 R N -0.197 120.347 120.500 0.073 0.000 2.237 182 R HA 0.020 4.352 4.340 -0.013 0.000 0.219 182 R C 2.425 178.744 176.300 0.033 0.000 1.080 182 R CA 1.065 57.227 56.100 0.103 0.000 0.995 182 R CB -0.839 29.502 30.300 0.069 0.000 0.875 182 R HN 0.234 nan 8.270 nan 0.000 0.462 183 G N 0.274 109.061 108.800 -0.021 0.000 2.679 183 G HA2 -0.105 3.847 3.960 -0.013 0.000 0.212 183 G HA3 -0.105 3.847 3.960 -0.013 0.000 0.212 183 G C 1.136 176.082 174.900 0.077 0.000 1.137 183 G CA 0.160 45.266 45.100 0.010 0.000 0.787 183 G HN 0.184 nan 8.290 nan 0.000 0.534 184 L N 0.004 121.279 121.223 0.086 0.000 2.640 184 L HA 0.379 4.711 4.340 -0.013 0.000 0.230 184 L C 0.531 177.437 176.870 0.060 0.000 1.123 184 L CA -0.237 54.661 54.840 0.096 0.000 0.900 184 L CB 0.098 42.182 42.059 0.041 0.000 1.146 184 L HN 0.041 nan 8.230 nan 0.000 0.484 185 L N 2.110 123.362 121.223 0.049 0.000 2.371 185 L HA 0.311 4.643 4.340 -0.013 0.000 0.272 185 L C -1.777 175.102 176.870 0.014 0.000 1.124 185 L CA -1.720 53.134 54.840 0.023 0.000 0.816 185 L CB 0.506 42.568 42.059 0.004 0.000 1.129 185 L HN -0.140 nan 8.230 nan 0.000 0.448 186 P HA 0.043 nan 4.420 nan 0.000 0.286 186 P C 0.198 177.488 177.300 -0.017 0.000 1.293 186 P CA -0.401 62.699 63.100 -0.001 0.000 0.770 186 P CB 1.010 32.705 31.700 -0.008 0.000 1.206 187 E N -0.318 119.869 120.200 -0.022 0.000 2.047 187 E HA -0.073 4.269 4.350 -0.013 0.000 0.191 187 E C 0.619 177.191 176.600 -0.046 0.000 0.987 187 E CA 0.645 57.027 56.400 -0.030 0.000 0.799 187 E CB -0.045 29.638 29.700 -0.028 0.000 0.752 187 E HN 0.358 nan 8.360 nan 0.000 0.449 188 S N -0.472 115.190 115.700 -0.063 0.000 2.578 188 S HA 0.285 4.747 4.470 -0.013 0.000 0.283 188 S C 0.388 174.941 174.600 -0.079 0.000 1.195 188 S CA -0.697 57.453 58.200 -0.084 0.000 1.050 188 S CB 1.042 64.164 63.200 -0.130 0.000 1.012 188 S HN 0.298 nan 8.310 nan 0.000 0.511 189 L N 2.692 123.879 121.223 -0.061 0.000 2.872 189 L HA 0.322 4.654 4.340 -0.013 0.000 0.245 189 L C -0.194 176.709 176.870 0.056 0.000 1.211 189 L CA -0.266 54.564 54.840 -0.018 0.000 1.013 189 L CB -0.060 41.990 42.059 -0.016 0.000 1.326 189 L HN 0.546 nan 8.230 nan 0.000 0.525 190 D N 1.084 121.436 120.400 -0.080 0.000 2.399 190 D HA 0.268 4.900 4.640 -0.013 0.000 0.241 190 D C -0.423 175.815 176.300 -0.105 0.000 1.133 190 D CA 0.643 54.547 54.000 -0.160 0.000 0.890 190 D CB 0.905 41.410 40.800 -0.491 0.000 1.201 190 D HN 0.110 nan 8.370 nan 0.000 0.432 191 Y N -1.810 118.454 120.300 -0.060 0.000 2.705 191 Y HA 0.621 5.164 4.550 -0.013 0.000 0.332 191 Y C -1.433 174.494 175.900 0.045 0.000 1.221 191 Y CA -1.444 56.626 58.100 -0.050 0.000 1.059 191 Y CB 1.139 39.608 38.460 0.014 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.701 122.275 121.300 0.458 0.000 2.689 192 W HA 0.630 5.281 4.660 -0.014 0.000 0.340 192 W C -0.835 175.943 176.519 0.432 0.000 1.060 192 W CA -0.749 56.800 57.345 0.341 0.000 1.218 192 W CB 2.345 31.984 29.460 0.298 0.000 1.410 192 W HN 0.703 nan 8.180 nan 0.000 0.528 193 T N 2.758 117.678 114.554 0.609 0.000 2.933 193 T HA 0.659 5.001 4.350 -0.013 0.000 0.305 193 T C -1.693 173.259 174.700 0.419 0.000 1.092 193 T CA -0.217 62.149 62.100 0.443 0.000 1.008 193 T CB 1.286 70.370 68.868 0.360 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 2.127 122.572 120.300 0.241 0.000 2.624 194 Y HA 0.773 5.315 4.550 -0.014 0.000 0.334 194 Y C -3.291 172.745 175.900 0.227 0.000 1.155 194 Y CA -2.474 55.743 58.100 0.196 0.000 1.046 194 Y CB 0.868 39.429 38.460 0.167 0.000 1.316 194 Y HN 0.384 nan 8.280 nan 0.000 0.457 195 P HA 0.505 nan 4.420 nan 0.000 0.293 195 P C -0.534 176.871 177.300 0.175 0.000 1.300 195 P CA 0.328 63.472 63.100 0.074 0.000 0.792 195 P CB 2.021 33.794 31.700 0.123 0.000 0.925 196 G N 1.821 110.721 108.800 0.167 0.000 3.003 196 G HA2 0.662 4.614 3.960 -0.013 0.000 0.243 196 G HA3 0.662 4.614 3.960 -0.013 0.000 0.243 196 G C -0.877 174.215 174.900 0.320 0.000 1.176 196 G CA -0.378 44.939 45.100 0.361 0.000 0.812 196 G HN 0.634 nan 8.290 nan 0.000 0.584 197 S N -1.588 114.365 115.700 0.422 0.000 2.806 197 S HA 0.722 5.184 4.470 -0.013 0.000 0.306 197 S C -0.584 174.258 174.600 0.402 0.000 1.167 197 S CA -0.776 57.600 58.200 0.294 0.000 0.847 197 S CB 0.949 64.260 63.200 0.185 0.000 1.216 197 S HN 0.585 nan 8.310 nan 0.000 0.532 198 L N 1.462 122.816 121.223 0.218 0.000 2.439 198 L HA 0.286 4.618 4.340 -0.013 0.000 0.269 198 L C 1.656 178.660 176.870 0.223 0.000 1.179 198 L CA 0.006 54.978 54.840 0.220 0.000 0.828 198 L CB 0.862 42.961 42.059 0.067 0.000 1.106 198 L HN 1.099 nan 8.230 nan 0.000 0.467 199 T N -3.586 111.148 114.554 0.299 0.000 3.107 199 T HA 0.059 4.401 4.350 -0.013 0.000 0.249 199 T C 0.543 175.362 174.700 0.199 0.000 1.096 199 T CA 0.114 62.369 62.100 0.258 0.000 1.012 199 T CB -0.286 68.746 68.868 0.273 0.000 0.977 199 T HN 0.720 nan 8.240 nan 0.000 0.527 200 T N -0.994 113.509 114.554 -0.085 0.000 2.907 200 T HA 0.631 4.973 4.350 -0.013 0.000 0.292 200 T C -3.388 170.666 174.700 -1.077 0.000 1.043 200 T CA -2.487 59.182 62.100 -0.718 0.000 1.003 200 T CB 1.890 70.456 68.868 -0.504 0.000 1.084 200 T HN -0.242 nan 8.240 nan 0.000 0.483 201 P HA 0.104 nan 4.420 nan 0.000 0.266 201 P C -1.555 175.025 177.300 -1.200 0.000 1.186 201 P CA -1.016 60.910 63.100 -1.956 0.000 0.767 201 P CB 0.106 29.922 31.700 -3.139 0.000 0.820 202 P HA -0.014 nan 4.420 nan 0.000 0.239 202 P C 0.229 177.271 177.300 -0.431 0.000 1.184 202 P CA 0.494 63.196 63.100 -0.663 0.000 0.760 202 P CB -0.131 31.449 31.700 -0.201 0.000 0.884 203 L N -2.742 118.231 121.223 -0.417 0.000 3.843 203 L HA -0.203 4.129 4.340 -0.013 0.000 0.411 203 L C 0.418 177.255 176.870 -0.054 0.000 1.205 203 L CA -0.002 54.729 54.840 -0.183 0.000 0.945 203 L CB -2.271 39.705 42.059 -0.138 0.000 1.929 203 L HN 0.079 nan 8.230 nan 0.000 0.934 204 L N 0.674 121.862 121.223 -0.057 0.000 2.514 204 L HA -0.000 4.332 4.340 -0.013 0.000 0.280 204 L C 1.266 178.147 176.870 0.019 0.000 1.223 204 L CA 0.447 55.275 54.840 -0.021 0.000 0.864 204 L CB 0.146 42.177 42.059 -0.047 0.000 1.118 204 L HN 0.183 nan 8.230 nan 0.000 0.494 205 E N 2.459 122.675 120.200 0.026 0.000 2.122 205 E HA 0.121 4.463 4.350 -0.013 0.000 0.288 205 E C -0.138 176.479 176.600 0.029 0.000 1.260 205 E CA -0.259 56.174 56.400 0.055 0.000 1.344 205 E CB 0.087 29.825 29.700 0.062 0.000 1.337 205 E HN 0.639 nan 8.360 nan 0.000 0.484 206 C N 0.318 119.623 119.300 0.010 0.000 3.385 206 C HA 0.236 4.688 4.460 -0.013 0.000 0.288 206 C C 0.683 175.663 174.990 -0.017 0.000 1.429 206 C CA -0.588 58.420 59.018 -0.017 0.000 1.778 206 C CB -0.609 27.089 27.740 -0.069 0.000 2.503 206 C HN 0.230 nan 8.230 nan 0.000 0.646 207 V N 1.759 121.654 119.914 -0.032 0.000 2.427 207 V HA 0.374 4.486 4.120 -0.013 0.000 0.286 207 V C 0.180 176.158 176.094 -0.194 0.000 1.034 207 V CA 0.412 62.605 62.300 -0.178 0.000 0.893 207 V CB 1.506 33.098 31.823 -0.385 0.000 0.982 207 V HN 0.354 nan 8.190 nan 0.000 0.452 208 T N 4.863 119.259 114.554 -0.264 0.000 2.738 208 T HA 0.300 4.642 4.350 -0.013 0.000 0.298 208 T C -0.544 173.935 174.700 -0.369 0.000 0.962 208 T CA -0.040 61.918 62.100 -0.235 0.000 0.972 208 T CB 0.068 68.800 68.868 -0.226 0.000 0.928 208 T HN 0.582 nan 8.240 nan 0.000 0.474 209 W N 3.868 124.933 121.300 -0.392 0.000 2.316 209 W HA 0.544 5.194 4.660 -0.017 0.000 0.311 209 W C -0.009 176.363 176.519 -0.246 0.000 1.217 209 W CA -0.730 56.389 57.345 -0.377 0.000 1.199 209 W CB 0.550 29.634 29.460 -0.627 0.000 1.202 209 W HN 0.459 nan 8.180 nan 0.000 0.528 210 I N 5.060 125.650 120.570 0.034 0.000 2.437 210 I HA 0.181 4.343 4.170 -0.013 0.000 0.279 210 I C -0.744 175.436 176.117 0.105 0.000 1.028 210 I CA -0.824 60.468 61.300 -0.014 0.000 1.142 210 I CB 0.700 38.515 38.000 -0.309 0.000 1.266 210 I HN -0.073 nan 8.210 nan 0.000 0.461 211 V N 6.993 127.056 119.914 0.249 0.000 2.350 211 V HA 0.345 4.457 4.120 -0.013 0.000 0.276 211 V C 0.422 176.690 176.094 0.290 0.000 1.028 211 V CA -0.613 61.799 62.300 0.188 0.000 0.860 211 V CB 1.339 33.272 31.823 0.184 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.453 212 L N 4.338 125.623 121.223 0.103 0.000 2.456 212 L HA 0.233 4.565 4.340 -0.013 0.000 0.272 212 L C 1.723 178.647 176.870 0.090 0.000 1.189 212 L CA 0.015 54.893 54.840 0.064 0.000 0.846 212 L CB 0.401 42.458 42.059 -0.003 0.000 1.111 212 L HN 0.704 nan 8.230 nan 0.000 0.475 213 K N 2.370 122.646 120.400 -0.206 0.000 2.057 213 K HA -0.094 4.218 4.320 -0.013 0.000 0.206 213 K C 0.714 177.279 176.600 -0.058 0.000 1.050 213 K CA 1.010 57.051 56.287 -0.409 0.000 0.935 213 K CB 0.220 32.106 32.500 -1.024 0.000 0.715 213 K HN 0.643 nan 8.250 nan 0.000 0.439 214 E N 2.357 122.499 120.200 -0.098 0.000 2.194 214 E HA 0.165 4.507 4.350 -0.013 0.000 0.284 214 E C -2.382 174.237 176.600 0.031 0.000 1.035 214 E CA -2.573 53.808 56.400 -0.031 0.000 0.836 214 E CB 1.099 30.753 29.700 -0.077 0.000 1.070 214 E HN 0.153 nan 8.360 nan 0.000 0.401 215 P HA 0.191 nan 4.420 nan 0.000 0.278 215 P C -0.200 177.130 177.300 0.050 0.000 1.266 215 P CA -0.355 62.764 63.100 0.031 0.000 0.807 215 P CB 0.888 32.538 31.700 -0.083 0.000 1.094 216 I N -1.940 118.671 120.570 0.069 0.000 2.525 216 I HA 0.560 4.722 4.170 -0.013 0.000 0.301 216 I C -0.038 176.134 176.117 0.091 0.000 0.992 216 I CA -0.916 60.429 61.300 0.075 0.000 1.162 216 I CB 1.887 39.940 38.000 0.088 0.000 1.332 216 I HN 0.234 nan 8.210 nan 0.000 0.458 217 S N 4.780 120.525 115.700 0.075 0.000 2.525 217 S HA 0.806 5.268 4.470 -0.013 0.000 0.290 217 S C -0.236 174.396 174.600 0.054 0.000 1.152 217 S CA -0.573 57.670 58.200 0.071 0.000 1.072 217 S CB 1.630 64.864 63.200 0.057 0.000 1.027 217 S HN 0.905 nan 8.310 nan 0.000 0.500 218 V N -0.307 119.627 119.914 0.033 0.000 3.074 218 V HA 0.897 5.009 4.120 -0.013 0.000 0.314 218 V C 0.121 176.191 176.094 -0.039 0.000 1.117 218 V CA -0.859 61.434 62.300 -0.011 0.000 1.014 218 V CB 1.257 33.044 31.823 -0.059 0.000 1.057 218 V HN 1.141 nan 8.190 nan 0.000 0.438 219 S N 0.618 116.280 115.700 -0.064 0.000 2.632 219 S HA 0.310 4.772 4.470 -0.013 0.000 0.267 219 S C 1.383 175.923 174.600 -0.100 0.000 1.276 219 S CA 0.352 58.514 58.200 -0.063 0.000 0.998 219 S CB 1.252 64.421 63.200 -0.051 0.000 0.953 219 S HN 1.484 nan 8.310 nan 0.000 0.547 220 S N 0.740 116.396 115.700 -0.073 0.000 2.383 220 S HA -0.181 4.281 4.470 -0.013 0.000 0.229 220 S C 1.522 176.056 174.600 -0.110 0.000 1.030 220 S CA 1.829 59.982 58.200 -0.079 0.000 1.002 220 S CB -0.831 62.342 63.200 -0.045 0.000 0.829 220 S HN 0.795 nan 8.310 nan 0.000 0.467 221 E N 0.943 121.085 120.200 -0.097 0.000 2.106 221 E HA -0.096 4.246 4.350 -0.013 0.000 0.192 221 E C 2.385 178.889 176.600 -0.160 0.000 0.984 221 E CA 1.248 57.587 56.400 -0.102 0.000 0.806 221 E CB -0.204 29.454 29.700 -0.071 0.000 0.750 221 E HN 0.648 nan 8.360 nan 0.000 0.458 222 Q N -0.052 119.628 119.800 -0.200 0.000 2.016 222 Q HA -0.118 4.214 4.340 -0.013 0.000 0.200 222 Q C 2.432 178.074 176.000 -0.596 0.000 0.978 222 Q CA 1.820 57.436 55.803 -0.312 0.000 0.833 222 Q CB -0.174 28.404 28.738 -0.266 0.000 0.895 222 Q HN 0.407 nan 8.270 nan 0.000 0.427 223 V N -1.495 118.058 119.914 -0.603 0.000 2.626 223 V HA -0.176 3.936 4.120 -0.013 0.000 0.252 223 V C 2.005 177.808 176.094 -0.484 0.000 1.067 223 V CA 1.240 63.064 62.300 -0.793 0.000 1.081 223 V CB -0.691 30.881 31.823 -0.419 0.000 0.686 223 V HN 0.258 nan 8.190 nan 0.000 0.468 224 L N -0.186 120.867 121.223 -0.283 0.000 2.083 224 L HA -0.114 4.218 4.340 -0.013 0.000 0.209 224 L C 2.896 179.682 176.870 -0.140 0.000 1.083 224 L CA 1.861 56.611 54.840 -0.150 0.000 0.752 224 L CB -0.408 41.592 42.059 -0.099 0.000 0.899 224 L HN 0.293 nan 8.230 nan 0.000 0.433 225 K N -0.942 119.350 120.400 -0.181 0.000 2.283 225 K HA -0.125 4.187 4.320 -0.013 0.000 0.202 225 K C 1.976 178.534 176.600 -0.070 0.000 1.048 225 K CA 0.884 57.101 56.287 -0.117 0.000 0.948 225 K CB -0.078 32.352 32.500 -0.116 0.000 0.742 225 K HN 0.160 nan 8.250 nan 0.000 0.458 226 F N 1.646 121.318 119.950 -0.463 0.000 2.146 226 F HA -0.057 4.468 4.527 -0.002 0.000 0.298 226 F C 2.056 177.586 175.800 -0.449 0.000 1.096 226 F CA 0.989 58.512 58.000 -0.794 0.000 1.275 226 F CB -0.648 37.397 39.000 -1.591 0.000 1.008 226 F HN -0.061 nan 8.300 nan 0.000 0.480 227 R N 0.104 120.591 120.500 -0.021 0.000 2.328 227 R HA -0.085 4.247 4.340 -0.013 0.000 0.207 227 R C 1.509 177.876 176.300 0.112 0.000 1.056 227 R CA 0.515 56.731 56.100 0.194 0.000 1.016 227 R CB -0.134 30.264 30.300 0.162 0.000 0.872 227 R HN 0.092 nan 8.270 nan 0.000 0.471 228 K N 0.098 120.518 120.400 0.034 0.000 2.393 228 K HA 0.107 4.419 4.320 -0.013 0.000 0.193 228 K C 0.519 177.121 176.600 0.003 0.000 1.026 228 K CA 0.083 56.376 56.287 0.010 0.000 1.064 228 K CB 0.179 32.666 32.500 -0.022 0.000 0.833 228 K HN 0.011 nan 8.250 nan 0.000 0.521 229 L N 1.335 122.571 121.223 0.023 0.000 2.476 229 L HA 0.079 4.411 4.340 -0.013 0.000 0.264 229 L C 0.297 177.158 176.870 -0.015 0.000 1.224 229 L CA 0.433 55.281 54.840 0.013 0.000 0.821 229 L CB -0.161 41.952 42.059 0.090 0.000 1.101 229 L HN 0.126 nan 8.230 nan 0.000 0.488 230 N N 0.260 118.945 118.700 -0.025 0.000 2.269 230 N HA 0.274 5.006 4.740 -0.013 0.000 0.304 230 N C 0.185 175.702 175.510 0.011 0.000 1.072 230 N CA -0.661 52.377 53.050 -0.021 0.000 0.802 230 N CB 1.658 40.159 38.487 0.023 0.000 1.348 230 N HN 0.289 nan 8.380 nan 0.000 0.484 231 F N 0.698 120.685 119.950 0.061 0.000 2.234 231 F HA -0.031 4.462 4.527 -0.056 0.000 0.296 231 F C 1.669 177.465 175.800 -0.006 0.000 1.089 231 F CA 0.375 58.396 58.000 0.034 0.000 1.343 231 F CB -0.282 38.744 39.000 0.043 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.739 119.560 118.700 0.202 0.000 2.399 232 N HA 0.153 4.885 4.740 -0.013 0.000 0.250 232 N C 0.455 175.994 175.510 0.047 0.000 1.272 232 N CA 0.421 53.525 53.050 0.090 0.000 0.928 232 N CB 0.640 39.172 38.487 0.074 0.000 1.158 232 N HN 0.120 nan 8.380 nan 0.000 0.463 233 G N -0.833 107.977 108.800 0.016 0.000 2.522 233 G HA2 0.138 4.090 3.960 -0.013 0.000 0.304 233 G HA3 0.138 4.090 3.960 -0.013 0.000 0.304 233 G C -0.526 174.376 174.900 0.004 0.000 1.210 233 G CA -0.610 44.492 45.100 0.003 0.000 0.960 233 G HN 0.727 nan 8.290 nan 0.000 0.497 234 E N -0.719 119.479 120.200 -0.003 0.000 2.414 234 E HA 0.325 4.667 4.350 -0.013 0.000 0.263 234 E C 1.335 177.934 176.600 -0.002 0.000 1.000 234 E CA 1.144 57.542 56.400 -0.003 0.000 0.914 234 E CB 0.192 29.887 29.700 -0.008 0.000 0.948 234 E HN 0.966 nan 8.360 nan 0.000 0.444 235 G N 3.657 112.457 108.800 -0.000 0.000 2.241 235 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.244 235 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.244 235 G C 0.065 174.965 174.900 0.001 0.000 0.998 235 G CA 0.376 45.475 45.100 -0.001 0.000 0.621 235 G HN 0.588 nan 8.290 nan 0.000 0.519 236 E N 0.994 121.197 120.200 0.004 0.000 2.254 236 E HA 0.512 4.854 4.350 -0.013 0.000 0.261 236 E C -2.406 174.202 176.600 0.014 0.000 1.051 236 E CA -2.010 54.393 56.400 0.006 0.000 0.902 236 E CB 0.716 30.420 29.700 0.005 0.000 1.168 236 E HN 0.121 nan 8.360 nan 0.000 0.423 237 P HA -0.047 nan 4.420 nan 0.000 0.266 237 P C -0.893 176.431 177.300 0.040 0.000 1.195 237 P CA 0.204 63.319 63.100 0.024 0.000 0.768 237 P CB 0.393 32.106 31.700 0.022 0.000 0.838 238 E N 2.095 122.321 120.200 0.043 0.000 2.257 238 E HA 0.065 4.407 4.350 -0.013 0.000 0.278 238 E C -0.619 176.031 176.600 0.083 0.000 1.049 238 E CA -0.204 56.230 56.400 0.056 0.000 0.876 238 E CB 0.345 30.070 29.700 0.042 0.000 1.035 238 E HN 0.196 nan 8.360 nan 0.000 0.419 239 E N 4.801 125.074 120.200 0.121 0.000 2.235 239 E HA 0.232 4.574 4.350 -0.013 0.000 0.252 239 E C -1.061 175.645 176.600 0.177 0.000 0.886 239 E CA -0.524 55.991 56.400 0.191 0.000 0.767 239 E CB 0.791 30.650 29.700 0.266 0.000 1.205 239 E HN 0.551 nan 8.360 nan 0.000 0.421 240 L N 4.076 125.366 121.223 0.112 0.000 2.499 240 L HA 0.137 4.469 4.340 -0.013 0.000 0.273 240 L C 0.911 177.652 176.870 -0.215 0.000 1.195 240 L CA 0.318 55.165 54.840 0.011 0.000 0.882 240 L CB 0.371 42.467 42.059 0.061 0.000 1.133 240 L HN 0.560 nan 8.230 nan 0.000 0.483 241 M N 6.408 125.738 119.600 -0.450 0.000 2.455 241 M HA 0.329 4.801 4.480 -0.013 0.000 0.331 241 M C -0.783 175.331 176.300 -0.310 0.000 1.481 241 M CA -0.269 54.394 55.300 -1.062 0.000 1.362 241 M CB -0.085 32.139 32.600 -0.626 0.000 1.564 241 M HN 0.453 nan 8.290 nan 0.000 0.458 242 V N 1.195 120.947 119.914 -0.271 0.000 3.087 242 V HA 0.547 4.659 4.120 -0.013 0.000 0.306 242 V C -0.521 175.570 176.094 -0.005 0.000 1.187 242 V CA -0.932 61.353 62.300 -0.025 0.000 0.999 242 V CB 1.997 33.939 31.823 0.199 0.000 1.049 242 V HN 0.766 nan 8.190 nan 0.000 0.431 243 D N 2.062 122.481 120.400 0.031 0.000 2.746 243 D HA -0.147 4.485 4.640 -0.013 0.000 0.236 243 D C 0.266 176.392 176.300 -0.290 0.000 1.129 243 D CA 1.343 55.413 54.000 0.116 0.000 0.691 243 D CB -0.909 39.956 40.800 0.109 0.000 1.077 243 D HN 1.082 nan 8.370 nan 0.000 0.432 244 N N 0.550 118.989 118.700 -0.435 0.000 3.091 244 N HA 0.059 4.791 4.740 -0.013 0.000 0.301 244 N C -0.008 175.150 175.510 -0.588 0.000 1.325 244 N CA -0.454 51.935 53.050 -1.101 0.000 1.143 244 N CB -0.523 37.544 38.487 -0.699 0.000 1.450 244 N HN 0.456 nan 8.380 nan 0.000 0.542 245 W N -0.575 120.558 121.300 -0.279 0.000 2.844 245 W HA 0.542 5.193 4.660 -0.015 0.000 0.340 245 W C -0.613 176.052 176.519 0.244 0.000 1.093 245 W CA -1.097 56.299 57.345 0.085 0.000 1.212 245 W CB 0.792 30.297 29.460 0.076 0.000 1.422 245 W HN -0.130 nan 8.180 nan 0.000 0.515 246 R N 4.042 124.792 120.500 0.417 0.000 2.312 246 R HA 0.399 4.731 4.340 -0.013 0.000 0.311 246 R C -2.116 174.333 176.300 0.249 0.000 1.004 246 R CA -1.620 54.594 56.100 0.190 0.000 0.902 246 R CB 1.543 31.977 30.300 0.224 0.000 1.073 246 R HN 0.169 nan 8.270 nan 0.000 0.457 247 P HA 0.018 nan 4.420 nan 0.000 0.270 247 P C -0.873 176.477 177.300 0.084 0.000 1.223 247 P CA -0.203 63.029 63.100 0.220 0.000 0.785 247 P CB 0.617 32.361 31.700 0.073 0.000 0.923 248 A N 2.551 125.408 122.820 0.062 0.000 2.540 248 A HA 0.073 4.385 4.320 -0.013 0.000 0.239 248 A C 0.542 178.098 177.584 -0.046 0.000 1.061 248 A CA 0.236 52.253 52.037 -0.033 0.000 0.758 248 A CB -0.435 18.539 19.000 -0.044 0.000 0.991 248 A HN 0.441 nan 8.150 nan 0.000 0.502 249 Q N 1.134 120.892 119.800 -0.070 0.000 2.215 249 Q HA 0.461 4.793 4.340 -0.013 0.000 0.256 249 Q C -2.490 173.474 176.000 -0.060 0.000 0.972 249 Q CA -2.151 53.621 55.803 -0.051 0.000 0.889 249 Q CB 0.266 28.988 28.738 -0.027 0.000 1.281 249 Q HN 0.473 nan 8.270 nan 0.000 0.456 250 P HA -0.032 nan 4.420 nan 0.000 0.264 250 P C 0.531 177.805 177.300 -0.045 0.000 1.193 250 P CA -0.107 62.967 63.100 -0.043 0.000 0.763 250 P CB 0.492 32.175 31.700 -0.029 0.000 0.810 251 L N 4.154 125.340 121.223 -0.062 0.000 2.141 251 L HA -0.110 4.222 4.340 -0.013 0.000 0.209 251 L C 1.108 177.967 176.870 -0.019 0.000 1.094 251 L CA 1.598 56.398 54.840 -0.068 0.000 0.763 251 L CB -0.877 41.127 42.059 -0.092 0.000 0.908 251 L HN 0.438 nan 8.230 nan 0.000 0.437 252 K N -0.922 119.470 120.400 -0.013 0.000 1.844 252 K HA -0.361 3.951 4.320 -0.013 0.000 0.160 252 K C 0.383 176.989 176.600 0.011 0.000 1.448 252 K CA 1.822 58.111 56.287 0.003 0.000 0.446 252 K CB -1.363 31.146 32.500 0.014 0.000 0.635 252 K HN 0.366 nan 8.250 nan 0.000 0.848 253 N N 2.131 120.846 118.700 0.024 0.000 3.303 253 N HA 0.094 4.826 4.740 -0.013 0.000 0.304 253 N C -0.763 174.774 175.510 0.045 0.000 1.302 253 N CA -0.062 53.005 53.050 0.029 0.000 1.213 253 N CB 0.206 38.710 38.487 0.029 0.000 1.481 253 N HN 0.143 nan 8.380 nan 0.000 0.546 254 R N 0.644 121.171 120.500 0.044 0.000 2.771 254 R HA 0.340 4.672 4.340 -0.013 0.000 0.274 254 R C -1.061 175.272 176.300 0.055 0.000 0.987 254 R CA -0.831 55.311 56.100 0.071 0.000 0.908 254 R CB 1.805 32.170 30.300 0.107 0.000 1.213 254 R HN 0.145 nan 8.270 nan 0.000 0.468 255 Q N 2.096 121.945 119.800 0.081 0.000 2.340 255 Q HA 0.432 4.764 4.340 -0.013 0.000 0.268 255 Q C -1.378 174.690 176.000 0.114 0.000 1.031 255 Q CA -0.409 55.436 55.803 0.069 0.000 0.804 255 Q CB 1.524 30.298 28.738 0.061 0.000 1.286 255 Q HN 0.564 nan 8.270 nan 0.000 0.448 256 I N 4.164 124.787 120.570 0.089 0.000 2.312 256 I HA 0.312 4.474 4.170 -0.013 0.000 0.291 256 I C -0.039 176.179 176.117 0.167 0.000 1.031 256 I CA -0.534 60.857 61.300 0.152 0.000 1.293 256 I CB 1.041 39.066 38.000 0.041 0.000 1.403 256 I HN 0.501 nan 8.210 nan 0.000 0.484 257 K N 4.945 125.471 120.400 0.211 0.000 2.095 257 K HA 0.815 5.127 4.320 -0.013 0.000 0.252 257 K C -0.549 176.168 176.600 0.195 0.000 0.977 257 K CA -0.655 55.722 56.287 0.149 0.000 0.900 257 K CB 1.912 34.475 32.500 0.105 0.000 1.060 257 K HN 0.654 nan 8.250 nan 0.000 0.449 258 A N 0.399 123.242 122.820 0.038 0.000 2.401 258 A HA 0.334 4.646 4.320 -0.013 0.000 0.310 258 A C 0.331 177.757 177.584 -0.264 0.000 1.075 258 A CA -0.714 51.216 52.037 -0.178 0.000 0.746 258 A CB 1.270 19.999 19.000 -0.452 0.000 1.277 258 A HN 0.736 nan 8.150 nan 0.000 0.425 259 S N 0.256 115.700 115.700 -0.426 0.000 2.575 259 S HA 0.384 4.846 4.470 -0.013 0.000 0.215 259 S C 0.054 174.690 174.600 0.060 0.000 0.966 259 S CA 0.139 58.154 58.200 -0.310 0.000 0.911 259 S CB -0.827 61.857 63.200 -0.861 0.000 0.780 259 S HN 1.209 nan 8.310 nan 0.000 0.514 260 F N -0.559 119.342 119.950 -0.082 0.000 2.613 260 F HA 0.808 5.327 4.527 -0.014 0.000 0.314 260 F C -0.463 175.090 175.800 -0.413 0.000 1.075 260 F CA -1.733 56.128 58.000 -0.232 0.000 0.945 260 F CB 1.070 39.906 39.000 -0.274 0.000 1.310 260 F HN -0.146 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.029 120.400 -0.619 0.000 2.780 261 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 261 K CA 0.000 55.897 56.287 -0.650 0.000 0.838 261 K CB 0.000 32.096 32.500 -0.674 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543