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 1bic_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 TYPGSLTHPP 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 0.000 175.417 175.328 0.149 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.764 29.762 0.004 0.000 1.292 4 H N 1.733 120.581 119.070 -0.371 0.000 2.481 4 H HA 0.219 4.775 4.556 -0.001 0.000 0.339 4 H C -0.194 175.061 175.328 -0.123 0.000 1.131 4 H CA -0.221 55.685 56.048 -0.236 0.000 1.301 4 H CB 0.242 29.848 29.762 -0.260 0.000 1.476 4 H HN 0.517 nan 8.280 nan 0.000 0.529 5 W N 3.511 124.647 121.300 -0.272 0.000 2.209 5 W HA 0.429 5.111 4.660 0.037 0.000 0.344 5 W C -0.515 175.837 176.519 -0.279 0.000 1.285 5 W CA 0.005 57.180 57.345 -0.283 0.000 1.267 5 W CB -0.259 28.822 29.460 -0.630 0.000 1.167 5 W HN 0.645 nan 8.180 nan 0.000 0.574 6 G N 1.992 110.774 108.800 -0.030 0.000 2.677 6 G HA2 0.416 4.377 3.960 0.002 0.000 0.283 6 G HA3 0.416 4.377 3.960 0.002 0.000 0.283 6 G C -1.855 172.926 174.900 -0.198 0.000 1.221 6 G CA -0.747 44.145 45.100 -0.348 0.000 0.851 6 G HN 0.460 nan 8.290 nan 0.000 0.504 7 Y N 0.691 120.932 120.300 -0.099 0.000 2.682 7 Y HA 0.467 5.010 4.550 -0.011 0.000 0.251 7 Y C 1.422 177.244 175.900 -0.129 0.000 1.172 7 Y CA -0.180 57.886 58.100 -0.057 0.000 1.186 7 Y CB 1.027 39.461 38.460 -0.043 0.000 1.216 7 Y HN 0.661 nan 8.280 nan 0.000 0.540 8 G N -0.015 108.757 108.800 -0.046 0.000 2.537 8 G HA2 0.174 4.135 3.960 0.002 0.000 0.297 8 G HA3 0.174 4.135 3.960 0.002 0.000 0.297 8 G C 0.821 175.673 174.900 -0.080 0.000 1.310 8 G CA -0.374 44.697 45.100 -0.049 0.000 1.027 8 G HN 0.114 nan 8.290 nan 0.000 0.505 9 K N -0.987 119.335 120.400 -0.131 0.000 2.063 9 K HA -0.119 4.202 4.320 0.002 0.000 0.208 9 K C 1.942 178.304 176.600 -0.397 0.000 1.048 9 K CA 1.958 58.080 56.287 -0.275 0.000 0.928 9 K CB -0.379 31.876 32.500 -0.408 0.000 0.713 9 K HN 0.640 nan 8.250 nan 0.000 0.442 10 H N -1.325 117.681 119.070 -0.107 0.000 2.592 10 H HA 0.166 4.722 4.556 -0.000 0.000 0.265 10 H C 0.177 175.187 175.328 -0.531 0.000 0.955 10 H CA 0.700 56.570 56.048 -0.296 0.000 1.175 10 H CB 0.282 29.956 29.762 -0.147 0.000 1.433 10 H HN 0.398 nan 8.280 nan 0.000 0.537 11 N N -0.422 118.151 118.700 -0.210 0.000 2.232 11 N HA 0.094 4.835 4.740 0.002 0.000 0.240 11 N C 0.599 176.196 175.510 0.144 0.000 1.307 11 N CA 0.155 53.170 53.050 -0.059 0.000 0.859 11 N CB -0.078 38.422 38.487 0.020 0.000 1.260 11 N HN 0.143 nan 8.380 nan 0.000 0.501 12 G N 1.374 110.199 108.800 0.042 0.000 2.653 12 G HA2 0.300 4.261 3.960 0.002 0.000 0.265 12 G HA3 0.300 4.261 3.960 0.002 0.000 0.265 12 G C -1.416 173.159 174.900 -0.542 0.000 1.237 12 G CA -1.013 44.028 45.100 -0.099 0.000 0.946 12 G HN -0.075 nan 8.290 nan 0.000 0.522 13 P HA -0.140 nan 4.420 nan 0.000 0.218 13 P C 1.535 178.374 177.300 -0.768 0.000 1.152 13 P CA 1.068 63.181 63.100 -1.645 0.000 0.857 13 P CB 0.250 31.301 31.700 -1.082 0.000 0.787 14 E N -1.708 118.265 120.200 -0.378 0.000 2.409 14 E HA -0.146 4.206 4.350 0.002 0.000 0.198 14 E C 1.519 178.059 176.600 -0.100 0.000 1.024 14 E CA 0.879 57.153 56.400 -0.209 0.000 0.861 14 E CB -0.491 29.079 29.700 -0.217 0.000 0.788 14 E HN 0.535 nan 8.360 nan 0.000 0.521 15 H N -2.432 116.638 119.070 0.000 0.000 2.705 15 H HA 0.012 4.571 4.556 0.004 0.000 0.269 15 H C 1.142 176.595 175.328 0.209 0.000 0.998 15 H CA -0.171 55.948 56.048 0.119 0.000 1.193 15 H CB 0.243 30.075 29.762 0.116 0.000 1.485 15 H HN 0.195 nan 8.280 nan 0.000 0.521 16 W N 1.760 123.177 121.300 0.194 0.000 2.363 16 W HA -0.145 4.517 4.660 0.003 0.000 0.296 16 W C 2.392 178.994 176.519 0.138 0.000 1.212 16 W CA 1.370 58.813 57.345 0.163 0.000 1.260 16 W CB -1.230 28.273 29.460 0.073 0.000 1.131 16 W HN 0.569 nan 8.180 nan 0.000 0.530 17 H N -0.676 118.574 119.070 0.300 0.000 2.457 17 H HA -0.080 4.478 4.556 0.003 0.000 0.297 17 H C 1.888 177.292 175.328 0.127 0.000 1.092 17 H CA 1.919 58.078 56.048 0.184 0.000 1.309 17 H CB -0.660 29.161 29.762 0.100 0.000 1.382 17 H HN 0.034 nan 8.280 nan 0.000 0.535 18 K N 0.124 120.199 120.400 -0.541 0.000 2.026 18 K HA -0.133 4.189 4.320 0.002 0.000 0.208 18 K C 1.387 177.876 176.600 -0.184 0.000 1.048 18 K CA 1.706 57.788 56.287 -0.341 0.000 0.929 18 K CB 0.068 32.406 32.500 -0.270 0.000 0.713 18 K HN 0.450 nan 8.250 nan 0.000 0.439 19 D N -1.006 119.276 120.400 -0.196 0.000 2.301 19 D HA 0.027 4.668 4.640 0.002 0.000 0.206 19 D C -0.283 175.549 176.300 -0.780 0.000 0.979 19 D CA 0.702 54.408 54.000 -0.490 0.000 0.874 19 D CB 0.472 40.923 40.800 -0.580 0.000 0.968 19 D HN 0.026 nan 8.370 nan 0.000 0.510 20 F N 0.980 120.933 119.950 0.004 0.000 2.686 20 F HA 0.267 4.794 4.527 -0.000 0.000 0.365 20 F C -1.712 174.110 175.800 0.038 0.000 1.196 20 F CA -1.988 56.005 58.000 -0.013 0.000 1.198 20 F CB 1.782 40.726 39.000 -0.094 0.000 1.454 20 F HN -0.229 nan 8.300 nan 0.000 0.539 21 P HA -0.182 nan 4.420 nan 0.000 0.221 21 P C 1.833 179.214 177.300 0.134 0.000 1.145 21 P CA 1.254 64.433 63.100 0.132 0.000 0.795 21 P CB 0.638 32.384 31.700 0.076 0.000 0.775 22 I N -0.567 120.082 120.570 0.131 0.000 2.916 22 I HA -0.170 4.001 4.170 0.002 0.000 0.267 22 I C 2.038 178.221 176.117 0.111 0.000 1.263 22 I CA 0.536 61.895 61.300 0.099 0.000 1.471 22 I CB -0.234 37.810 38.000 0.073 0.000 1.089 22 I HN -0.118 nan 8.210 nan 0.000 0.468 23 A N 0.361 123.278 122.820 0.162 0.000 2.032 23 A HA -0.217 4.104 4.320 0.002 0.000 0.221 23 A C 1.963 179.620 177.584 0.121 0.000 1.165 23 A CA 1.488 53.633 52.037 0.178 0.000 0.645 23 A CB -0.302 18.869 19.000 0.285 0.000 0.807 23 A HN 0.461 nan 8.150 nan 0.000 0.453 24 K N -0.285 120.176 120.400 0.101 0.000 2.593 24 K HA 0.234 4.555 4.320 0.002 0.000 0.208 24 K C 0.870 177.498 176.600 0.047 0.000 1.051 24 K CA 0.106 56.424 56.287 0.052 0.000 1.111 24 K CB 0.624 33.142 32.500 0.031 0.000 0.849 24 K HN 0.388 nan 8.250 nan 0.000 0.479 25 G N 0.886 109.721 108.800 0.059 0.000 2.631 25 G HA2 -0.048 3.913 3.960 0.002 0.000 0.271 25 G HA3 -0.048 3.913 3.960 0.002 0.000 0.271 25 G C 0.581 175.510 174.900 0.048 0.000 1.302 25 G CA -0.271 44.861 45.100 0.052 0.000 1.002 25 G HN 0.105 nan 8.290 nan 0.000 0.519 26 E N -0.589 119.640 120.200 0.049 0.000 2.442 26 E HA -0.011 4.340 4.350 0.002 0.000 0.195 26 E C 1.311 177.953 176.600 0.070 0.000 1.030 26 E CA 0.313 56.743 56.400 0.051 0.000 0.869 26 E CB 0.314 30.041 29.700 0.044 0.000 0.857 26 E HN 0.644 nan 8.360 nan 0.000 0.505 27 R N 0.588 121.140 120.500 0.086 0.000 2.701 27 R HA 0.276 4.617 4.340 0.002 0.000 0.281 27 R C -0.134 176.256 176.300 0.151 0.000 1.367 27 R CA -0.407 55.770 56.100 0.128 0.000 1.510 27 R CB 0.370 30.746 30.300 0.128 0.000 1.306 27 R HN -0.231 nan 8.270 nan 0.000 0.682 28 Q N 0.909 120.786 119.800 0.128 0.000 2.259 28 Q HA 0.392 4.733 4.340 0.002 0.000 0.246 28 Q C -0.451 175.639 176.000 0.151 0.000 0.920 28 Q CA -0.155 55.724 55.803 0.126 0.000 0.895 28 Q CB 2.134 30.923 28.738 0.086 0.000 1.220 28 Q HN 0.341 nan 8.270 nan 0.000 0.439 29 S N 2.158 117.944 115.700 0.143 0.000 2.600 29 S HA 0.656 5.127 4.470 0.002 0.000 0.300 29 S C -2.343 172.233 174.600 -0.039 0.000 1.087 29 S CA -1.144 57.093 58.200 0.062 0.000 0.965 29 S CB 2.024 65.298 63.200 0.124 0.000 1.089 29 S HN 0.443 nan 8.310 nan 0.000 0.496 30 P HA 0.482 nan 4.420 nan 0.000 0.282 30 P C -0.889 176.219 177.300 -0.321 0.000 1.287 30 P CA -0.433 62.310 63.100 -0.595 0.000 0.792 30 P CB 0.565 31.783 31.700 -0.803 0.000 1.163 31 V N -4.100 115.608 119.914 -0.343 0.000 3.160 31 V HA 0.576 4.697 4.120 0.002 0.000 0.310 31 V C -0.875 175.122 176.094 -0.161 0.000 1.181 31 V CA -1.095 61.066 62.300 -0.232 0.000 1.047 31 V CB 1.526 33.133 31.823 -0.361 0.000 1.068 31 V HN 0.419 nan 8.190 nan 0.000 0.441 32 D N 0.812 121.121 120.400 -0.151 0.000 2.264 32 D HA 0.457 5.099 4.640 0.002 0.000 0.250 32 D C -0.405 175.777 176.300 -0.196 0.000 1.113 32 D CA -0.135 53.787 54.000 -0.130 0.000 0.871 32 D CB 0.944 41.681 40.800 -0.106 0.000 1.167 32 D HN 0.642 nan 8.370 nan 0.000 0.447 33 I N 3.430 123.857 120.570 -0.239 0.000 2.301 33 I HA 0.117 4.288 4.170 0.002 0.000 0.292 33 I C -0.025 175.884 176.117 -0.345 0.000 1.046 33 I CA -0.490 60.564 61.300 -0.410 0.000 1.282 33 I CB 0.904 38.459 38.000 -0.742 0.000 1.409 33 I HN 0.375 nan 8.210 nan 0.000 0.484 34 D N 4.978 125.226 120.400 -0.253 0.000 2.365 34 D HA 0.034 4.676 4.640 0.002 0.000 0.237 34 D C 1.399 177.606 176.300 -0.156 0.000 1.190 34 D CA -0.314 53.598 54.000 -0.146 0.000 0.867 34 D CB 1.200 41.957 40.800 -0.072 0.000 1.050 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.216 115.664 114.554 -0.176 0.000 2.915 35 T HA -0.175 4.176 4.350 0.002 0.000 0.269 35 T C 1.325 175.923 174.700 -0.169 0.000 1.071 35 T CA 0.997 63.020 62.100 -0.128 0.000 1.132 35 T CB -0.282 68.549 68.868 -0.061 0.000 0.878 35 T HN 0.496 nan 8.240 nan 0.000 0.479 36 H N 0.050 119.145 119.070 0.042 0.000 2.548 36 H HA 0.231 4.788 4.556 0.002 0.000 0.265 36 H C 1.426 176.766 175.328 0.019 0.000 0.969 36 H CA 0.924 56.992 56.048 0.034 0.000 1.155 36 H CB 0.246 30.020 29.762 0.021 0.000 1.394 36 H HN 0.411 nan 8.280 nan 0.000 0.570 37 T N -0.002 114.601 114.554 0.083 0.000 3.010 37 T HA 0.285 4.636 4.350 0.002 0.000 0.257 37 T C 0.912 175.629 174.700 0.029 0.000 1.020 37 T CA -0.045 62.084 62.100 0.048 0.000 0.938 37 T CB 0.253 69.137 68.868 0.028 0.000 1.049 37 T HN 0.297 nan 8.240 nan 0.000 0.522 38 A N 2.076 124.912 122.820 0.027 0.000 2.450 38 A HA 0.475 4.796 4.320 0.002 0.000 0.255 38 A C 0.375 177.993 177.584 0.057 0.000 1.096 38 A CA -0.104 51.964 52.037 0.052 0.000 0.778 38 A CB 0.273 19.342 19.000 0.116 0.000 1.031 38 A HN -0.009 nan 8.150 nan 0.000 0.494 39 K N 2.319 122.751 120.400 0.053 0.000 2.248 39 K HA 0.169 4.490 4.320 0.002 0.000 0.281 39 K C -1.069 175.548 176.600 0.028 0.000 1.054 39 K CA -0.371 55.940 56.287 0.040 0.000 0.903 39 K CB 0.517 33.032 32.500 0.024 0.000 1.077 39 K HN 0.650 nan 8.250 nan 0.000 0.474 40 Y N 3.353 123.597 120.300 -0.094 0.000 2.544 40 Y HA 0.054 4.605 4.550 0.002 0.000 0.330 40 Y C -0.293 175.555 175.900 -0.088 0.000 1.136 40 Y CA -0.268 57.745 58.100 -0.145 0.000 1.417 40 Y CB 0.448 38.823 38.460 -0.141 0.000 1.229 40 Y HN 0.467 nan 8.280 nan 0.000 0.532 41 D N 9.069 129.081 120.400 -0.646 0.000 2.462 41 D HA 0.270 4.911 4.640 0.002 0.000 0.245 41 D C -2.172 173.673 176.300 -0.758 0.000 1.122 41 D CA -2.427 51.247 54.000 -0.543 0.000 0.864 41 D CB 1.853 42.513 40.800 -0.233 0.000 1.098 41 D HN 0.389 nan 8.370 nan 0.000 0.541 42 P HA -0.074 nan 4.420 nan 0.000 0.233 42 P C 0.952 178.122 177.300 -0.217 0.000 1.167 42 P CA 0.407 63.208 63.100 -0.499 0.000 0.770 42 P CB 0.279 31.813 31.700 -0.276 0.000 0.837 43 S N -0.937 114.650 115.700 -0.187 0.000 2.527 43 S HA 0.042 4.513 4.470 0.002 0.000 0.222 43 S C 0.932 175.497 174.600 -0.060 0.000 0.985 43 S CA -0.250 57.896 58.200 -0.091 0.000 0.921 43 S CB -1.017 62.143 63.200 -0.067 0.000 0.772 43 S HN 0.049 nan 8.310 nan 0.000 0.529 44 L N 2.433 123.606 121.223 -0.084 0.000 2.360 44 L HA 0.301 4.642 4.340 0.002 0.000 0.276 44 L C 0.260 177.151 176.870 0.034 0.000 1.121 44 L CA -0.290 54.551 54.840 0.001 0.000 0.845 44 L CB 0.712 42.769 42.059 -0.002 0.000 1.143 44 L HN 0.187 nan 8.230 nan 0.000 0.452 45 K N 4.113 124.559 120.400 0.075 0.000 2.090 45 K HA 0.421 4.743 4.320 0.002 0.000 0.250 45 K C -2.355 174.325 176.600 0.132 0.000 1.004 45 K CA -1.668 54.658 56.287 0.066 0.000 0.919 45 K CB 0.315 32.834 32.500 0.032 0.000 1.045 45 K HN 0.280 nan 8.250 nan 0.000 0.471 46 P HA 0.099 nan 4.420 nan 0.000 0.274 46 P C -0.670 176.663 177.300 0.055 0.000 1.231 46 P CA -0.318 62.851 63.100 0.115 0.000 0.790 46 P CB 0.485 32.217 31.700 0.052 0.000 0.951 47 L N 1.008 122.254 121.223 0.039 0.000 2.417 47 L HA 0.303 4.645 4.340 0.002 0.000 0.268 47 L C 0.832 177.635 176.870 -0.112 0.000 1.158 47 L CA 0.223 54.996 54.840 -0.111 0.000 0.819 47 L CB 0.605 42.551 42.059 -0.188 0.000 1.112 47 L HN 0.363 nan 8.230 nan 0.000 0.458 48 S N 2.059 117.666 115.700 -0.155 0.000 2.640 48 S HA 0.516 4.987 4.470 0.002 0.000 0.320 48 S C -0.819 173.646 174.600 -0.226 0.000 1.097 48 S CA -0.612 57.496 58.200 -0.153 0.000 1.092 48 S CB 0.946 64.079 63.200 -0.111 0.000 0.988 48 S HN 0.267 nan 8.310 nan 0.000 0.470 49 V N 5.236 124.983 119.914 -0.278 0.000 2.313 49 V HA 0.437 4.558 4.120 0.002 0.000 0.278 49 V C -0.228 175.633 176.094 -0.388 0.000 1.017 49 V CA -0.602 61.417 62.300 -0.468 0.000 0.823 49 V CB 1.285 32.753 31.823 -0.592 0.000 1.010 49 V HN 0.883 nan 8.190 nan 0.000 0.443 50 S N 5.180 120.713 115.700 -0.279 0.000 2.475 50 S HA 0.428 4.899 4.470 0.002 0.000 0.249 50 S C -0.136 174.511 174.600 0.078 0.000 1.298 50 S CA -0.430 57.712 58.200 -0.097 0.000 1.125 50 S CB 0.084 63.258 63.200 -0.042 0.000 1.054 50 S HN 0.641 nan 8.310 nan 0.000 0.484 51 Y N 1.841 122.121 120.300 -0.032 0.000 2.507 51 Y HA 0.101 4.654 4.550 0.005 0.000 0.254 51 Y C 1.778 177.670 175.900 -0.014 0.000 1.171 51 Y CA -1.521 56.560 58.100 -0.032 0.000 1.238 51 Y CB -0.376 38.059 38.460 -0.043 0.000 1.148 51 Y HN 0.563 nan 8.280 nan 0.000 0.525 52 D N -0.482 119.994 120.400 0.127 0.000 2.149 52 D HA -0.194 4.447 4.640 0.002 0.000 0.198 52 D C 0.962 177.303 176.300 0.069 0.000 0.990 52 D CA 1.127 55.170 54.000 0.072 0.000 0.839 52 D CB -0.037 40.785 40.800 0.036 0.000 0.948 52 D HN 0.281 nan 8.370 nan 0.000 0.460 53 Q N 0.348 120.194 119.800 0.077 0.000 2.220 53 Q HA 0.334 4.676 4.340 0.002 0.000 0.205 53 Q C 0.225 176.279 176.000 0.089 0.000 0.865 53 Q CA -0.209 55.635 55.803 0.068 0.000 0.960 53 Q CB 0.836 29.606 28.738 0.054 0.000 1.097 53 Q HN 0.307 nan 8.270 nan 0.000 0.493 54 A N 1.223 124.106 122.820 0.105 0.000 2.565 54 A HA 0.138 4.459 4.320 0.002 0.000 0.237 54 A C 0.091 177.809 177.584 0.223 0.000 1.053 54 A CA 0.683 52.809 52.037 0.150 0.000 0.755 54 A CB 0.186 19.252 19.000 0.109 0.000 0.980 54 A HN 0.095 nan 8.150 nan 0.000 0.506 55 T N 2.667 117.407 114.554 0.311 0.000 2.991 55 T HA 0.443 4.794 4.350 0.002 0.000 0.347 55 T C 0.194 175.008 174.700 0.190 0.000 1.122 55 T CA -0.010 62.214 62.100 0.206 0.000 1.062 55 T CB 0.472 69.415 68.868 0.124 0.000 1.043 55 T HN 0.951 nan 8.240 nan 0.000 0.491 56 S N 3.113 118.801 115.700 -0.020 0.000 2.601 56 S HA 0.586 5.057 4.470 0.002 0.000 0.271 56 S C 0.795 175.255 174.600 -0.234 0.000 1.305 56 S CA -0.835 57.050 58.200 -0.525 0.000 1.022 56 S CB 1.013 63.858 63.200 -0.591 0.000 0.940 56 S HN 0.578 nan 8.310 nan 0.000 0.525 57 L N 0.054 121.139 121.223 -0.229 0.000 2.641 57 L HA 0.491 4.833 4.340 0.002 0.000 0.207 57 L C 1.079 177.920 176.870 -0.047 0.000 1.049 57 L CA -0.024 54.758 54.840 -0.097 0.000 0.866 57 L CB 0.255 42.277 42.059 -0.061 0.000 1.264 57 L HN 0.718 nan 8.230 nan 0.000 0.483 58 R N -0.157 120.305 120.500 -0.062 0.000 2.734 58 R HA 0.552 4.894 4.340 0.002 0.000 0.271 58 R C -2.022 174.229 176.300 -0.082 0.000 1.021 58 R CA -0.586 55.502 56.100 -0.021 0.000 0.893 58 R CB 2.801 33.070 30.300 -0.052 0.000 1.244 58 R HN -0.012 nan 8.270 nan 0.000 0.464 59 I N 3.227 123.719 120.570 -0.131 0.000 2.509 59 I HA 0.506 4.677 4.170 0.002 0.000 0.293 59 I C -1.772 174.240 176.117 -0.175 0.000 1.020 59 I CA -1.046 60.091 61.300 -0.271 0.000 1.088 59 I CB 1.698 39.340 38.000 -0.595 0.000 1.267 59 I HN 0.584 nan 8.210 nan 0.000 0.430 60 L N 7.860 129.006 121.223 -0.129 0.000 2.431 60 L HA 0.535 4.876 4.340 0.002 0.000 0.266 60 L C -1.302 175.537 176.870 -0.051 0.000 0.978 60 L CA -0.335 54.452 54.840 -0.089 0.000 0.822 60 L CB 1.799 43.807 42.059 -0.084 0.000 1.310 60 L HN 0.615 nan 8.230 nan 0.000 0.409 61 N N 2.658 121.328 118.700 -0.050 0.000 2.414 61 N HA 0.181 4.923 4.740 0.002 0.000 0.256 61 N C -0.228 175.246 175.510 -0.059 0.000 1.029 61 N CA -0.185 52.850 53.050 -0.025 0.000 0.948 61 N CB 0.794 39.269 38.487 -0.020 0.000 1.102 61 N HN 0.786 nan 8.380 nan 0.000 0.496 62 N N 3.062 121.690 118.700 -0.121 0.000 2.230 62 N HA 0.174 4.915 4.740 0.002 0.000 0.202 62 N C 1.024 176.472 175.510 -0.103 0.000 1.119 62 N CA 0.336 53.304 53.050 -0.137 0.000 0.851 62 N CB 0.207 38.572 38.487 -0.202 0.000 0.990 62 N HN 0.659 nan 8.380 nan 0.000 0.497 63 G N 0.509 109.278 108.800 -0.052 0.000 2.234 63 G HA2 -0.338 3.623 3.960 0.002 0.000 0.235 63 G HA3 -0.338 3.623 3.960 0.002 0.000 0.235 63 G C 0.657 175.674 174.900 0.194 0.000 0.997 63 G CA 0.542 45.677 45.100 0.059 0.000 0.623 63 G HN 0.747 nan 8.290 nan 0.000 0.514 64 H N -1.362 117.764 119.070 0.094 0.000 3.457 64 H HA 0.808 5.369 4.556 0.009 0.000 0.255 64 H C 0.818 176.218 175.328 0.119 0.000 1.082 64 H CA 0.833 57.016 56.048 0.224 0.000 1.189 64 H CB 0.240 30.104 29.762 0.171 0.000 1.511 64 H HN 1.306 nan 8.280 nan 0.000 0.527 65 A N 0.645 123.313 122.820 -0.254 0.000 2.506 65 A HA 0.531 4.852 4.320 0.002 0.000 0.305 65 A C -1.917 175.636 177.584 -0.051 0.000 1.166 65 A CA -0.633 51.324 52.037 -0.134 0.000 0.638 65 A CB 0.527 19.373 19.000 -0.258 0.000 1.336 65 A HN 0.384 nan 8.150 nan 0.000 0.493 66 F N 0.264 120.212 119.950 -0.002 0.000 2.507 66 F HA 0.744 5.259 4.527 -0.019 0.000 0.325 66 F C -0.607 175.139 175.800 -0.091 0.000 1.116 66 F CA -0.917 57.020 58.000 -0.106 0.000 0.930 66 F CB 1.109 40.009 39.000 -0.165 0.000 1.146 66 F HN 0.486 nan 8.300 nan 0.000 0.447 67 N N 2.460 121.130 118.700 -0.050 0.000 2.362 67 N HA 0.582 5.323 4.740 0.002 0.000 0.298 67 N C -1.563 173.821 175.510 -0.211 0.000 1.048 67 N CA -0.999 51.976 53.050 -0.125 0.000 0.858 67 N CB 2.645 41.068 38.487 -0.108 0.000 1.218 67 N HN 0.433 nan 8.380 nan 0.000 0.488 68 V N 2.200 121.848 119.914 -0.444 0.000 2.394 68 V HA 0.216 4.337 4.120 0.002 0.000 0.282 68 V C -0.066 175.776 176.094 -0.421 0.000 1.031 68 V CA -0.387 61.554 62.300 -0.599 0.000 0.881 68 V CB 1.163 32.311 31.823 -1.125 0.000 0.982 68 V HN 0.662 nan 8.190 nan 0.000 0.451 69 E N 3.723 123.723 120.200 -0.334 0.000 2.202 69 E HA 0.641 4.992 4.350 0.002 0.000 0.272 69 E C -1.473 174.928 176.600 -0.331 0.000 0.951 69 E CA -0.413 55.881 56.400 -0.177 0.000 0.813 69 E CB 2.070 31.705 29.700 -0.109 0.000 1.151 69 E HN 0.494 nan 8.360 nan 0.000 0.398 70 F N 0.478 120.422 119.950 -0.010 0.000 2.561 70 F HA 0.181 4.710 4.527 0.003 0.000 0.321 70 F C 0.189 176.013 175.800 0.041 0.000 1.065 70 F CA -1.092 56.922 58.000 0.023 0.000 0.934 70 F CB 1.318 40.328 39.000 0.017 0.000 1.215 70 F HN 0.293 nan 8.300 nan 0.000 0.471 71 D N 1.635 122.169 120.400 0.223 0.000 2.371 71 D HA 0.064 4.705 4.640 0.002 0.000 0.256 71 D C -0.075 176.343 176.300 0.197 0.000 1.193 71 D CA 0.059 54.157 54.000 0.164 0.000 0.881 71 D CB 0.550 41.423 40.800 0.122 0.000 1.143 71 D HN 0.558 nan 8.370 nan 0.000 0.473 72 D N 0.971 121.504 120.400 0.221 0.000 2.593 72 D HA -0.038 4.603 4.640 0.002 0.000 0.241 72 D C 0.688 177.163 176.300 0.292 0.000 1.257 72 D CA -0.243 53.921 54.000 0.273 0.000 0.828 72 D CB -0.416 40.663 40.800 0.466 0.000 1.049 72 D HN 0.187 nan 8.370 nan 0.000 0.490 73 S N -1.114 114.705 115.700 0.198 0.000 2.603 73 S HA 0.080 4.551 4.470 0.002 0.000 0.220 73 S C 0.656 175.336 174.600 0.133 0.000 0.967 73 S CA -0.040 58.264 58.200 0.173 0.000 0.920 73 S CB 0.021 63.293 63.200 0.121 0.000 0.773 73 S HN 0.291 nan 8.310 nan 0.000 0.529 74 Q N -0.182 119.681 119.800 0.105 0.000 2.534 74 Q HA 0.301 4.643 4.340 0.002 0.000 0.290 74 Q C -1.835 174.180 176.000 0.026 0.000 0.991 74 Q CA -0.887 54.951 55.803 0.059 0.000 0.783 74 Q CB 1.070 29.840 28.738 0.052 0.000 1.470 74 Q HN 0.021 nan 8.270 nan 0.000 0.406 75 D N 1.485 121.884 120.400 -0.001 0.000 2.885 75 D HA 0.052 4.694 4.640 0.002 0.000 0.234 75 D C 0.374 176.678 176.300 0.006 0.000 1.129 75 D CA 0.526 54.511 54.000 -0.024 0.000 0.991 75 D CB 0.261 41.038 40.800 -0.039 0.000 1.137 75 D HN 0.281 nan 8.370 nan 0.000 0.459 76 K N 0.233 120.648 120.400 0.026 0.000 2.005 76 K HA 0.110 4.431 4.320 0.002 0.000 0.206 76 K C 0.776 177.413 176.600 0.061 0.000 1.044 76 K CA 0.634 56.950 56.287 0.049 0.000 0.942 76 K CB 0.377 32.919 32.500 0.071 0.000 0.727 76 K HN 0.106 nan 8.250 nan 0.000 0.439 77 A N 1.662 124.516 122.820 0.056 0.000 2.363 77 A HA 0.479 4.800 4.320 0.002 0.000 0.296 77 A C -0.567 177.121 177.584 0.172 0.000 1.237 77 A CA -0.706 51.407 52.037 0.125 0.000 0.773 77 A CB 0.758 19.707 19.000 -0.085 0.000 1.153 77 A HN 0.061 nan 8.150 nan 0.000 0.473 78 V N 0.535 120.566 119.914 0.195 0.000 3.074 78 V HA 0.925 5.046 4.120 0.002 0.000 0.314 78 V C -1.085 175.034 176.094 0.042 0.000 1.117 78 V CA -1.042 61.333 62.300 0.125 0.000 1.014 78 V CB 1.765 33.596 31.823 0.013 0.000 1.057 78 V HN 0.955 nan 8.190 nan 0.000 0.438 79 L N 2.837 124.031 121.223 -0.049 0.000 2.362 79 L HA 0.890 5.231 4.340 0.002 0.000 0.275 79 L C -0.392 176.384 176.870 -0.157 0.000 0.998 79 L CA -0.071 54.619 54.840 -0.250 0.000 0.820 79 L CB 1.524 43.200 42.059 -0.637 0.000 1.270 79 L HN 1.112 nan 8.230 nan 0.000 0.415 80 K N 3.013 123.311 120.400 -0.171 0.000 2.533 80 K HA 0.919 5.240 4.320 0.002 0.000 0.284 80 K C -0.195 176.324 176.600 -0.135 0.000 1.025 80 K CA -0.564 55.662 56.287 -0.101 0.000 0.900 80 K CB 1.120 33.588 32.500 -0.053 0.000 1.519 80 K HN 1.018 nan 8.250 nan 0.000 0.432 81 G N -0.373 108.371 108.800 -0.092 0.000 2.584 81 G HA2 0.178 4.139 3.960 0.002 0.000 0.229 81 G HA3 0.178 4.139 3.960 0.002 0.000 0.229 81 G C 0.576 175.409 174.900 -0.111 0.000 1.320 81 G CA 0.388 45.439 45.100 -0.082 0.000 0.891 81 G HN 1.792 nan 8.290 nan 0.000 0.573 82 G N -0.474 108.283 108.800 -0.072 0.000 2.614 82 G HA2 -0.051 3.910 3.960 0.002 0.000 0.303 82 G HA3 -0.051 3.910 3.960 0.002 0.000 0.303 82 G C -0.358 174.535 174.900 -0.012 0.000 1.270 82 G CA 1.742 46.806 45.100 -0.061 0.000 0.988 82 G HN 1.559 nan 8.290 nan 0.000 0.551 83 P HA 0.231 nan 4.420 nan 0.000 0.249 83 P C 0.699 177.965 177.300 -0.056 0.000 1.229 83 P CA 0.347 63.439 63.100 -0.014 0.000 0.788 83 P CB -0.062 31.640 31.700 0.004 0.000 1.072 84 L N 0.335 121.493 121.223 -0.107 0.000 2.421 84 L HA 0.380 4.721 4.340 0.002 0.000 0.263 84 L C 0.352 177.240 176.870 0.029 0.000 1.122 84 L CA -0.517 54.284 54.840 -0.064 0.000 0.804 84 L CB 0.413 42.357 42.059 -0.191 0.000 1.150 84 L HN -0.223 nan 8.230 nan 0.000 0.457 85 D N 1.639 122.105 120.400 0.109 0.000 2.408 85 D HA 0.542 5.184 4.640 0.002 0.000 0.243 85 D C 0.309 176.663 176.300 0.091 0.000 1.075 85 D CA 0.183 54.224 54.000 0.069 0.000 0.832 85 D CB 1.917 42.744 40.800 0.045 0.000 1.162 85 D HN 0.789 nan 8.370 nan 0.000 0.515 86 G N 1.929 110.747 108.800 0.029 0.000 2.757 86 G HA2 -0.154 3.807 3.960 0.002 0.000 0.638 86 G HA3 -0.154 3.807 3.960 0.002 0.000 0.638 86 G C -0.427 174.488 174.900 0.025 0.000 1.344 86 G CA -0.879 44.200 45.100 -0.034 0.000 0.855 86 G HN 0.456 nan 8.290 nan 0.000 0.537 87 T N 0.518 115.021 114.554 -0.086 0.000 2.875 87 T HA 0.628 4.979 4.350 0.002 0.000 0.284 87 T C -0.921 173.679 174.700 -0.165 0.000 0.995 87 T CA 0.151 62.216 62.100 -0.058 0.000 1.060 87 T CB 1.280 70.078 68.868 -0.118 0.000 0.967 87 T HN 0.516 nan 8.240 nan 0.000 0.476 88 Y N 1.251 121.442 120.300 -0.181 0.000 2.361 88 Y HA 0.445 4.996 4.550 0.001 0.000 0.337 88 Y C 0.599 176.390 175.900 -0.181 0.000 0.965 88 Y CA -1.061 56.925 58.100 -0.191 0.000 1.091 88 Y CB 1.436 39.818 38.460 -0.130 0.000 1.182 88 Y HN 0.384 nan 8.280 nan 0.000 0.450 89 R N 2.553 122.867 120.500 -0.310 0.000 2.349 89 R HA 0.426 4.767 4.340 0.002 0.000 0.299 89 R C -0.986 175.227 176.300 -0.145 0.000 1.027 89 R CA -1.154 54.773 56.100 -0.289 0.000 0.958 89 R CB 1.295 31.250 30.300 -0.576 0.000 1.047 89 R HN 0.522 nan 8.270 nan 0.000 0.468 90 L N 3.935 125.115 121.223 -0.071 0.000 2.410 90 L HA 0.111 4.452 4.340 0.002 0.000 0.273 90 L C 0.514 177.337 176.870 -0.080 0.000 1.144 90 L CA 0.739 55.389 54.840 -0.317 0.000 0.863 90 L CB 0.535 42.275 42.059 -0.532 0.000 1.140 90 L HN 0.804 nan 8.230 nan 0.000 0.463 91 I N 2.603 123.195 120.570 0.035 0.000 3.194 91 I HA 0.172 4.343 4.170 0.002 0.000 0.271 91 I C -0.168 176.055 176.117 0.176 0.000 1.150 91 I CA 0.119 61.535 61.300 0.194 0.000 1.440 91 I CB 0.293 38.457 38.000 0.273 0.000 1.276 91 I HN 0.894 nan 8.210 nan 0.000 0.457 92 Q N 0.179 120.051 119.800 0.120 0.000 2.687 92 Q HA 0.407 4.749 4.340 0.002 0.000 0.295 92 Q C -1.227 174.894 176.000 0.202 0.000 0.920 92 Q CA -0.796 55.117 55.803 0.185 0.000 0.766 92 Q CB 1.410 30.194 28.738 0.075 0.000 1.467 92 Q HN 0.180 nan 8.270 nan 0.000 0.415 93 F N -1.250 118.794 119.950 0.156 0.000 2.588 93 F HA 0.929 5.461 4.527 0.009 0.000 0.314 93 F C -0.818 174.939 175.800 -0.071 0.000 1.069 93 F CA -0.593 57.388 58.000 -0.033 0.000 0.931 93 F CB 1.973 40.919 39.000 -0.090 0.000 1.260 93 F HN 0.863 nan 8.300 nan 0.000 0.465 94 H N -0.406 118.702 119.070 0.063 0.000 2.948 94 H HA 0.608 5.169 4.556 0.008 0.000 0.315 94 H C -2.285 172.837 175.328 -0.343 0.000 1.360 94 H CA -1.161 54.767 56.048 -0.200 0.000 1.125 94 H CB 1.625 31.277 29.762 -0.182 0.000 1.844 94 H HN 0.661 nan 8.280 nan 0.000 0.529 95 F N -0.172 119.662 119.950 -0.194 0.000 2.611 95 F HA 0.497 5.021 4.527 -0.005 0.000 0.324 95 F C 0.163 175.948 175.800 -0.025 0.000 1.061 95 F CA -0.644 57.344 58.000 -0.019 0.000 0.954 95 F CB 1.845 40.868 39.000 0.040 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N 0.240 119.638 119.070 0.546 0.000 2.689 96 H HA 0.320 4.881 4.556 0.008 0.000 0.346 96 H C -1.482 174.165 175.328 0.532 0.000 1.037 96 H CA -0.905 55.341 56.048 0.329 0.000 1.234 96 H CB 1.933 31.862 29.762 0.278 0.000 1.572 96 H HN 0.820 nan 8.280 nan 0.000 0.524 97 W N 1.981 123.523 121.300 0.405 0.000 3.038 97 W HA 0.724 5.374 4.660 -0.018 0.000 0.347 97 W C -0.783 175.967 176.519 0.385 0.000 1.219 97 W CA -1.335 56.226 57.345 0.361 0.000 1.142 97 W CB 0.568 30.273 29.460 0.409 0.000 1.484 97 W HN 0.666 nan 8.180 nan 0.000 0.586 98 G N -0.341 108.748 108.800 0.482 0.000 2.667 98 G HA2 0.426 4.387 3.960 0.002 0.000 0.310 98 G HA3 0.426 4.387 3.960 0.002 0.000 0.310 98 G C 0.184 175.315 174.900 0.385 0.000 1.259 98 G CA -0.430 44.917 45.100 0.412 0.000 1.019 98 G HN 0.902 nan 8.290 nan 0.000 0.496 99 S N -1.380 114.504 115.700 0.307 0.000 2.496 99 S HA 0.247 4.718 4.470 0.002 0.000 0.224 99 S C 0.681 175.392 174.600 0.184 0.000 0.996 99 S CA 0.207 58.547 58.200 0.234 0.000 0.927 99 S CB -0.317 62.997 63.200 0.191 0.000 0.774 99 S HN 0.307 nan 8.310 nan 0.000 0.524 100 L N 0.622 121.949 121.223 0.173 0.000 2.327 100 L HA 0.508 4.849 4.340 0.002 0.000 0.258 100 L C 0.040 176.970 176.870 0.099 0.000 1.024 100 L CA -0.895 54.014 54.840 0.115 0.000 0.825 100 L CB 1.385 43.500 42.059 0.094 0.000 1.386 100 L HN -0.207 nan 8.230 nan 0.000 0.417 101 D N 1.035 121.472 120.400 0.062 0.000 2.264 101 D HA -0.075 4.567 4.640 0.002 0.000 0.208 101 D C 1.736 178.050 176.300 0.022 0.000 0.966 101 D CA 1.240 55.267 54.000 0.045 0.000 0.864 101 D CB 0.069 40.883 40.800 0.024 0.000 0.933 101 D HN 0.809 nan 8.370 nan 0.000 0.499 102 G N -0.033 108.773 108.800 0.010 0.000 2.920 102 G HA2 -0.029 3.932 3.960 0.002 0.000 0.208 102 G HA3 -0.029 3.932 3.960 0.002 0.000 0.208 102 G C 0.478 175.336 174.900 -0.070 0.000 1.159 102 G CA 0.044 45.124 45.100 -0.033 0.000 0.784 102 G HN 0.375 nan 8.290 nan 0.000 0.535 103 Q N -3.435 116.333 119.800 -0.054 0.000 2.534 103 Q HA 0.605 4.946 4.340 0.002 0.000 0.290 103 Q C 0.077 175.953 176.000 -0.208 0.000 0.991 103 Q CA -0.498 55.182 55.803 -0.204 0.000 0.783 103 Q CB 1.516 30.168 28.738 -0.144 0.000 1.470 103 Q HN 0.349 nan 8.270 nan 0.000 0.406 104 G N 0.545 108.973 108.800 -0.620 0.000 3.382 104 G HA2 -0.150 3.811 3.960 0.002 0.000 0.214 104 G HA3 -0.150 3.811 3.960 0.002 0.000 0.214 104 G C 0.061 174.836 174.900 -0.209 0.000 1.025 104 G CA 0.094 44.998 45.100 -0.327 0.000 0.869 104 G HN 1.133 nan 8.290 nan 0.000 0.458 105 S N 0.437 116.065 115.700 -0.120 0.000 2.603 105 S HA 0.603 5.075 4.470 0.002 0.000 0.268 105 S C 0.806 175.415 174.600 0.015 0.000 1.317 105 S CA 0.623 58.909 58.200 0.143 0.000 1.012 105 S CB 2.123 65.573 63.200 0.418 0.000 0.926 105 S HN 0.363 nan 8.310 nan 0.000 0.539 106 E N 0.486 120.786 120.200 0.166 0.000 2.110 106 E HA 0.053 4.404 4.350 0.002 0.000 0.193 106 E C -0.094 176.495 176.600 -0.018 0.000 0.950 106 E CA 0.390 56.839 56.400 0.083 0.000 0.840 106 E CB -0.159 29.548 29.700 0.010 0.000 0.809 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.611 119.782 119.070 0.169 0.000 2.607 107 H HA 0.141 4.698 4.556 0.002 0.000 0.367 107 H C 0.156 175.626 175.328 0.236 0.000 1.181 107 H CA 0.489 56.635 56.048 0.164 0.000 1.402 107 H CB 0.923 30.812 29.762 0.211 0.000 1.474 107 H HN 0.029 nan 8.280 nan 0.000 0.596 108 T N -1.385 113.282 114.554 0.189 0.000 2.916 108 T HA 0.640 4.991 4.350 0.002 0.000 0.292 108 T C -0.951 173.711 174.700 -0.063 0.000 1.055 108 T CA -1.000 61.108 62.100 0.013 0.000 1.009 108 T CB 1.202 70.032 68.868 -0.063 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.225 122.048 119.914 -0.151 0.000 2.409 109 V HA 0.370 4.491 4.120 0.002 0.000 0.290 109 V C -0.650 175.357 176.094 -0.146 0.000 1.017 109 V CA -0.711 61.477 62.300 -0.188 0.000 0.841 109 V CB 0.904 32.646 31.823 -0.135 0.000 1.003 109 V HN 1.111 nan 8.190 nan 0.000 0.426 110 D N 4.858 125.174 120.400 -0.140 0.000 2.701 110 D HA -0.181 4.460 4.640 0.002 0.000 0.235 110 D C 1.020 177.270 176.300 -0.084 0.000 1.155 110 D CA 0.985 54.935 54.000 -0.083 0.000 0.649 110 D CB -0.498 40.277 40.800 -0.041 0.000 1.050 110 D HN 0.841 nan 8.370 nan 0.000 0.425 111 K N -3.006 117.335 120.400 -0.098 0.000 3.529 111 K HA -0.265 4.057 4.320 0.002 0.000 0.313 111 K C 0.553 177.076 176.600 -0.129 0.000 1.316 111 K CA 1.183 57.413 56.287 -0.095 0.000 0.988 111 K CB -1.349 31.110 32.500 -0.069 0.000 1.252 111 K HN 0.553 nan 8.250 nan 0.000 0.438 112 K N 2.365 122.661 120.400 -0.173 0.000 2.322 112 K HA 0.160 4.481 4.320 0.002 0.000 0.283 112 K C -0.404 176.000 176.600 -0.326 0.000 1.042 112 K CA 0.077 56.202 56.287 -0.269 0.000 0.958 112 K CB 0.541 32.836 32.500 -0.341 0.000 0.984 112 K HN 0.019 nan 8.250 nan 0.000 0.473 113 K N 3.323 123.524 120.400 -0.332 0.000 2.182 113 K HA 0.234 4.555 4.320 0.002 0.000 0.262 113 K C -0.873 175.512 176.600 -0.359 0.000 0.957 113 K CA -0.659 55.459 56.287 -0.281 0.000 0.842 113 K CB 1.086 33.425 32.500 -0.269 0.000 1.099 113 K HN 0.377 nan 8.250 nan 0.000 0.438 114 Y N -0.154 120.063 120.300 -0.139 0.000 2.480 114 Y HA 0.236 4.787 4.550 0.001 0.000 0.323 114 Y C 1.368 177.271 175.900 0.005 0.000 1.267 114 Y CA -0.220 57.855 58.100 -0.042 0.000 1.336 114 Y CB 1.106 39.597 38.460 0.051 0.000 1.361 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.481 123.450 122.820 0.247 0.000 2.067 115 A HA 0.460 4.782 4.320 0.002 0.000 0.217 115 A C 0.671 178.411 177.584 0.261 0.000 1.156 115 A CA 1.381 53.525 52.037 0.178 0.000 0.683 115 A CB -0.476 18.607 19.000 0.138 0.000 0.808 115 A HN 0.735 nan 8.150 nan 0.000 0.455 116 A N -1.560 121.466 122.820 0.343 0.000 2.540 116 A HA 0.655 4.976 4.320 0.002 0.000 0.291 116 A C -1.126 176.726 177.584 0.447 0.000 1.083 116 A CA -0.253 52.053 52.037 0.449 0.000 0.650 116 A CB 0.647 19.969 19.000 0.537 0.000 1.292 116 A HN 0.201 nan 8.150 nan 0.000 0.435 117 E N -0.012 120.461 120.200 0.455 0.000 2.291 117 E HA 0.507 4.859 4.350 0.002 0.000 0.276 117 E C -2.016 174.659 176.600 0.124 0.000 0.896 117 E CA -0.621 55.938 56.400 0.265 0.000 0.774 117 E CB 1.745 31.566 29.700 0.202 0.000 1.227 117 E HN 0.810 nan 8.360 nan 0.000 0.413 118 L N 4.420 125.635 121.223 -0.012 0.000 2.307 118 L HA 0.461 4.803 4.340 0.002 0.000 0.282 118 L C -1.477 175.294 176.870 -0.165 0.000 1.051 118 L CA -0.051 54.581 54.840 -0.348 0.000 0.804 118 L CB 1.059 42.885 42.059 -0.389 0.000 1.197 118 L HN 0.635 nan 8.230 nan 0.000 0.431 119 H N 5.169 124.068 119.070 -0.285 0.000 2.658 119 H HA 0.493 5.050 4.556 0.001 0.000 0.337 119 H C -1.147 174.071 175.328 -0.183 0.000 1.009 119 H CA -0.849 55.117 56.048 -0.138 0.000 1.231 119 H CB 1.551 31.276 29.762 -0.061 0.000 1.508 119 H HN 0.497 nan 8.280 nan 0.000 0.517 120 L N 4.463 125.725 121.223 0.066 0.000 2.262 120 L HA 0.294 4.635 4.340 0.002 0.000 0.288 120 L C -0.451 176.406 176.870 -0.022 0.000 1.035 120 L CA -0.706 54.151 54.840 0.028 0.000 0.820 120 L CB 1.241 43.344 42.059 0.074 0.000 1.204 120 L HN 0.348 nan 8.230 nan 0.000 0.424 121 V N 2.802 122.677 119.914 -0.064 0.000 2.407 121 V HA 0.357 4.478 4.120 0.002 0.000 0.278 121 V C -0.464 175.569 176.094 -0.101 0.000 1.037 121 V CA -0.598 61.717 62.300 0.025 0.000 0.900 121 V CB 0.898 32.833 31.823 0.187 0.000 0.983 121 V HN 0.631 nan 8.190 nan 0.000 0.459 122 H N 3.387 122.553 119.070 0.159 0.000 2.690 122 H HA 0.636 5.194 4.556 0.005 0.000 0.368 122 H C -0.713 174.848 175.328 0.389 0.000 1.150 122 H CA -0.735 55.432 56.048 0.198 0.000 1.174 122 H CB 1.491 31.315 29.762 0.104 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 1.066 122.603 121.300 0.395 0.000 2.689 123 W HA 0.422 5.083 4.660 0.002 0.000 0.340 123 W C -0.634 175.927 176.519 0.070 0.000 1.060 123 W CA -0.936 56.584 57.345 0.292 0.000 1.218 123 W CB 0.936 30.570 29.460 0.291 0.000 1.410 123 W HN 0.458 nan 8.180 nan 0.000 0.528 124 N N 3.234 121.945 118.700 0.017 0.000 2.416 124 N HA -0.008 4.733 4.740 0.002 0.000 0.271 124 N C 0.666 176.064 175.510 -0.186 0.000 1.245 124 N CA 0.541 53.242 53.050 -0.582 0.000 0.940 124 N CB 0.701 38.885 38.487 -0.504 0.000 1.175 124 N HN 0.536 nan 8.380 nan 0.000 0.483 128 Y N 1.822 122.166 120.300 0.073 0.000 2.466 128 Y HA 0.359 4.910 4.550 0.002 0.000 0.272 128 Y C 1.849 177.813 175.900 0.106 0.000 1.169 128 Y CA 0.583 58.727 58.100 0.074 0.000 1.285 128 Y CB 0.754 39.235 38.460 0.035 0.000 1.078 128 Y HN 0.467 nan 8.280 nan 0.000 0.523 129 G N 0.606 109.586 108.800 0.301 0.000 2.507 129 G HA2 -0.366 3.596 3.960 0.002 0.000 0.240 129 G HA3 -0.366 3.596 3.960 0.002 0.000 0.240 129 G C -0.019 174.971 174.900 0.149 0.000 1.119 129 G CA 0.916 46.167 45.100 0.252 0.000 0.664 129 G HN 0.523 nan 8.290 nan 0.000 0.516 130 D N -2.172 118.123 120.400 -0.175 0.000 2.639 130 D HA 0.523 5.164 4.640 0.002 0.000 0.271 130 D C 0.525 176.273 176.300 -0.921 0.000 1.254 130 D CA -0.239 53.294 54.000 -0.778 0.000 0.810 130 D CB -0.162 40.430 40.800 -0.347 0.000 1.351 130 D HN 0.264 nan 8.370 nan 0.000 0.427 131 F N 1.057 120.243 119.950 -1.272 0.000 2.069 131 F HA 0.060 4.591 4.527 0.006 0.000 0.298 131 F C 2.236 177.826 175.800 -0.349 0.000 1.113 131 F CA 2.698 60.204 58.000 -0.825 0.000 1.214 131 F CB -0.526 38.056 39.000 -0.697 0.000 0.978 131 F HN 0.525 nan 8.300 nan 0.000 0.474 132 G N 0.387 109.046 108.800 -0.235 0.000 2.469 132 G HA2 -0.259 3.703 3.960 0.002 0.000 0.220 132 G HA3 -0.259 3.703 3.960 0.002 0.000 0.220 132 G C 1.769 176.523 174.900 -0.243 0.000 1.136 132 G CA 0.904 45.891 45.100 -0.188 0.000 0.759 132 G HN 0.237 nan 8.290 nan 0.000 0.562 133 K N 0.628 120.898 120.400 -0.217 0.000 2.137 133 K HA 0.198 4.520 4.320 0.002 0.000 0.202 133 K C 2.917 179.357 176.600 -0.267 0.000 1.052 133 K CA 0.893 57.074 56.287 -0.176 0.000 0.961 133 K CB -0.584 31.877 32.500 -0.065 0.000 0.741 133 K HN 0.241 nan 8.250 nan 0.000 0.452 134 A N 1.754 124.431 122.820 -0.238 0.000 1.948 134 A HA -0.143 4.178 4.320 0.002 0.000 0.220 134 A C 2.153 179.519 177.584 -0.363 0.000 1.177 134 A CA 1.974 53.874 52.037 -0.228 0.000 0.636 134 A CB -0.846 18.178 19.000 0.040 0.000 0.815 134 A HN 0.180 nan 8.150 nan 0.000 0.449 135 V N -3.385 116.256 119.914 -0.454 0.000 3.541 135 V HA 0.005 4.126 4.120 0.002 0.000 0.272 135 V C 1.201 177.134 176.094 -0.268 0.000 1.215 135 V CA 1.386 63.457 62.300 -0.381 0.000 1.176 135 V CB -0.469 31.092 31.823 -0.436 0.000 0.854 135 V HN 0.469 nan 8.190 nan 0.000 0.496 136 Q N 0.187 119.818 119.800 -0.283 0.000 2.219 136 Q HA 0.334 4.675 4.340 0.002 0.000 0.209 136 Q C -0.002 175.843 176.000 -0.259 0.000 0.854 136 Q CA 0.259 55.927 55.803 -0.225 0.000 0.960 136 Q CB 0.753 29.378 28.738 -0.190 0.000 1.116 136 Q HN 0.712 nan 8.270 nan 0.000 0.500 137 Q N 0.172 119.769 119.800 -0.339 0.000 2.377 137 Q HA 0.304 4.646 4.340 0.002 0.000 0.271 137 Q C -1.898 173.997 176.000 -0.174 0.000 1.077 137 Q CA -1.948 53.651 55.803 -0.341 0.000 0.820 137 Q CB 1.756 30.030 28.738 -0.773 0.000 1.347 137 Q HN -0.116 nan 8.270 nan 0.000 0.444 138 P HA -0.110 nan 4.420 nan 0.000 0.223 138 P C 0.147 177.458 177.300 0.017 0.000 1.151 138 P CA 1.225 64.310 63.100 -0.025 0.000 0.787 138 P CB 0.377 32.076 31.700 -0.002 0.000 0.788 139 D N -1.650 118.787 120.400 0.062 0.000 2.696 139 D HA 0.145 4.786 4.640 0.002 0.000 0.269 139 D C 1.513 177.979 176.300 0.276 0.000 1.319 139 D CA -0.507 53.594 54.000 0.168 0.000 0.826 139 D CB -0.909 40.011 40.800 0.200 0.000 1.086 139 D HN -0.002 nan 8.370 nan 0.000 0.481 140 G N 0.237 109.116 108.800 0.131 0.000 2.421 140 G HA2 0.143 4.104 3.960 0.002 0.000 0.217 140 G HA3 0.143 4.104 3.960 0.002 0.000 0.217 140 G C 0.634 175.697 174.900 0.272 0.000 1.143 140 G CA 0.380 45.566 45.100 0.143 0.000 0.784 140 G HN 0.302 nan 8.290 nan 0.000 0.541 141 L N -0.720 120.642 121.223 0.232 0.000 2.350 141 L HA 0.766 5.108 4.340 0.002 0.000 0.260 141 L C -0.682 176.230 176.870 0.070 0.000 1.015 141 L CA -1.227 53.763 54.840 0.251 0.000 0.821 141 L CB 2.501 44.610 42.059 0.084 0.000 1.370 141 L HN -0.001 nan 8.230 nan 0.000 0.416 142 A N 1.434 124.237 122.820 -0.029 0.000 2.353 142 A HA 0.780 5.101 4.320 0.002 0.000 0.299 142 A C -1.204 176.225 177.584 -0.259 0.000 1.089 142 A CA -0.460 51.347 52.037 -0.384 0.000 0.736 142 A CB 1.627 20.127 19.000 -0.834 0.000 1.195 142 A HN 0.332 nan 8.150 nan 0.000 0.447 143 V N 3.196 122.804 119.914 -0.511 0.000 2.448 143 V HA 0.417 4.538 4.120 0.002 0.000 0.295 143 V C -0.566 175.355 176.094 -0.289 0.000 1.025 143 V CA -0.576 61.431 62.300 -0.488 0.000 0.859 143 V CB 1.449 32.594 31.823 -1.129 0.000 0.988 143 V HN 0.830 nan 8.190 nan 0.000 0.431 144 L N 4.958 126.162 121.223 -0.032 0.000 2.265 144 L HA 0.806 5.148 4.340 0.002 0.000 0.288 144 L C 0.532 177.486 176.870 0.140 0.000 1.058 144 L CA 0.408 55.264 54.840 0.027 0.000 0.809 144 L CB 0.784 42.874 42.059 0.051 0.000 1.179 144 L HN 0.727 nan 8.230 nan 0.000 0.429 145 G N 6.254 115.172 108.800 0.197 0.000 2.379 145 G HA2 0.656 4.618 3.960 0.002 0.000 0.327 145 G HA3 0.656 4.618 3.960 0.002 0.000 0.327 145 G C -1.012 173.843 174.900 -0.075 0.000 1.145 145 G CA -0.458 44.784 45.100 0.237 0.000 0.905 145 G HN 0.602 nan 8.290 nan 0.000 0.466 146 I N 1.269 121.766 120.570 -0.121 0.000 2.498 146 I HA 0.358 4.529 4.170 0.002 0.000 0.290 146 I C -0.833 175.165 176.117 -0.199 0.000 1.032 146 I CA -0.692 60.507 61.300 -0.169 0.000 1.073 146 I CB 2.201 40.179 38.000 -0.037 0.000 1.251 146 I HN 0.252 nan 8.210 nan 0.000 0.426 147 F N 5.692 125.610 119.950 -0.053 0.000 2.375 147 F HA 0.444 4.972 4.527 0.002 0.000 0.333 147 F C -0.119 175.627 175.800 -0.090 0.000 1.104 147 F CA -0.478 57.403 58.000 -0.200 0.000 1.149 147 F CB 0.725 39.220 39.000 -0.842 0.000 1.190 147 F HN 0.127 nan 8.300 nan 0.000 0.533 148 L N 3.022 124.396 121.223 0.250 0.000 2.333 148 L HA 0.458 4.799 4.340 0.002 0.000 0.280 148 L C -0.514 176.521 176.870 0.275 0.000 1.004 148 L CA -0.678 54.305 54.840 0.237 0.000 0.820 148 L CB 1.712 43.935 42.059 0.274 0.000 1.247 148 L HN 0.603 nan 8.230 nan 0.000 0.416 149 K N 1.988 122.524 120.400 0.227 0.000 2.267 149 K HA 0.825 5.146 4.320 0.002 0.000 0.246 149 K C -1.179 175.492 176.600 0.119 0.000 0.954 149 K CA -0.910 55.518 56.287 0.234 0.000 0.824 149 K CB 1.927 34.589 32.500 0.271 0.000 1.167 149 K HN 0.139 nan 8.250 nan 0.000 0.431 150 V N 1.897 121.860 119.914 0.080 0.000 2.461 150 V HA 0.566 4.688 4.120 0.002 0.000 0.275 150 V C 0.553 176.665 176.094 0.029 0.000 1.047 150 V CA 0.601 62.919 62.300 0.030 0.000 0.955 150 V CB 0.318 32.147 31.823 0.010 0.000 0.988 150 V HN 1.084 nan 8.190 nan 0.000 0.471 151 G N 3.402 112.212 108.800 0.017 0.000 2.947 151 G HA2 0.242 4.203 3.960 0.002 0.000 0.115 151 G HA3 0.242 4.203 3.960 0.002 0.000 0.115 151 G C -0.354 174.551 174.900 0.007 0.000 1.214 151 G CA -0.155 44.955 45.100 0.017 0.000 1.324 151 G HN 0.564 nan 8.290 nan 0.000 0.645 152 S N 0.865 116.573 115.700 0.013 0.000 2.576 152 S HA 0.576 5.047 4.470 0.002 0.000 0.276 152 S C 0.687 175.292 174.600 0.008 0.000 1.339 152 S CA 0.199 58.405 58.200 0.010 0.000 1.039 152 S CB 1.286 64.496 63.200 0.015 0.000 0.902 152 S HN 1.228 nan 8.310 nan 0.000 0.516 153 A N 1.871 124.694 122.820 0.004 0.000 2.425 153 A HA 0.397 4.719 4.320 0.002 0.000 0.242 153 A C 0.234 177.831 177.584 0.023 0.000 1.077 153 A CA -0.182 51.858 52.037 0.003 0.000 0.781 153 A CB 0.034 19.034 19.000 0.001 0.000 1.020 153 A HN 0.630 nan 8.150 nan 0.000 0.494 154 K N 2.590 123.011 120.400 0.035 0.000 2.334 154 K HA 0.456 4.777 4.320 0.002 0.000 0.265 154 K C -2.272 174.374 176.600 0.078 0.000 1.039 154 K CA -2.069 54.257 56.287 0.063 0.000 0.920 154 K CB 1.159 33.714 32.500 0.091 0.000 1.160 154 K HN 0.291 nan 8.250 nan 0.000 0.451 155 P HA -0.142 nan 4.420 nan 0.000 0.215 155 P C 0.968 178.333 177.300 0.108 0.000 1.157 155 P CA 1.308 64.450 63.100 0.070 0.000 0.874 155 P CB 0.203 31.932 31.700 0.048 0.000 0.790 156 G N -0.647 108.224 108.800 0.118 0.000 2.498 156 G HA2 -0.216 3.746 3.960 0.002 0.000 0.219 156 G HA3 -0.216 3.746 3.960 0.002 0.000 0.219 156 G C 1.341 176.444 174.900 0.339 0.000 1.119 156 G CA 0.309 45.506 45.100 0.161 0.000 0.766 156 G HN 0.243 nan 8.290 nan 0.000 0.552 157 L N -0.328 121.073 121.223 0.296 0.000 2.446 157 L HA 0.283 4.624 4.340 0.002 0.000 0.219 157 L C 2.541 179.576 176.870 0.275 0.000 1.116 157 L CA 1.071 56.119 54.840 0.346 0.000 0.844 157 L CB -0.066 42.145 42.059 0.254 0.000 0.970 157 L HN 0.174 nan 8.230 nan 0.000 0.457 158 Q N 0.287 120.211 119.800 0.206 0.000 2.096 158 Q HA -0.264 4.078 4.340 0.002 0.000 0.204 158 Q C 2.189 178.298 176.000 0.181 0.000 0.982 158 Q CA 1.966 57.857 55.803 0.147 0.000 0.850 158 Q CB -0.103 28.693 28.738 0.098 0.000 0.901 158 Q HN 0.428 nan 8.270 nan 0.000 0.422 159 K N -1.224 119.348 120.400 0.286 0.000 2.152 159 K HA -0.108 4.213 4.320 0.002 0.000 0.206 159 K C 1.833 178.635 176.600 0.336 0.000 1.048 159 K CA 1.218 57.705 56.287 0.333 0.000 0.933 159 K CB 0.023 32.787 32.500 0.441 0.000 0.721 159 K HN 0.076 nan 8.250 nan 0.000 0.447 160 V N 0.115 120.189 119.914 0.267 0.000 2.283 160 V HA -0.209 3.913 4.120 0.002 0.000 0.243 160 V C 2.127 178.127 176.094 -0.156 0.000 1.039 160 V CA 1.373 63.655 62.300 -0.030 0.000 1.016 160 V CB -0.243 31.598 31.823 0.029 0.000 0.650 160 V HN 0.067 nan 8.190 nan 0.000 0.449 161 V N 0.415 120.312 119.914 -0.028 0.000 2.282 161 V HA -0.321 3.800 4.120 0.002 0.000 0.249 161 V C 2.287 178.315 176.094 -0.110 0.000 1.057 161 V CA 2.374 64.633 62.300 -0.070 0.000 1.032 161 V CB -0.748 31.067 31.823 -0.014 0.000 0.645 161 V HN 0.560 nan 8.190 nan 0.000 0.447 162 D N -0.709 119.664 120.400 -0.045 0.000 2.218 162 D HA -0.109 4.532 4.640 0.002 0.000 0.204 162 D C 1.873 178.130 176.300 -0.072 0.000 0.976 162 D CA 1.105 55.084 54.000 -0.036 0.000 0.853 162 D CB -0.021 40.793 40.800 0.024 0.000 0.939 162 D HN 0.374 nan 8.370 nan 0.000 0.481 163 V N 0.582 120.420 119.914 -0.127 0.000 3.608 163 V HA 0.022 4.143 4.120 0.002 0.000 0.269 163 V C 2.022 177.959 176.094 -0.261 0.000 1.245 163 V CA 0.234 62.433 62.300 -0.168 0.000 1.138 163 V CB -0.166 31.545 31.823 -0.187 0.000 0.841 163 V HN 0.147 nan 8.190 nan 0.000 0.451 164 L N -0.377 120.651 121.223 -0.324 0.000 2.127 164 L HA -0.173 4.168 4.340 0.002 0.000 0.211 164 L C 2.221 178.949 176.870 -0.237 0.000 1.089 164 L CA 1.707 56.320 54.840 -0.378 0.000 0.757 164 L CB -0.690 41.098 42.059 -0.451 0.000 0.899 164 L HN 0.335 nan 8.230 nan 0.000 0.434 165 D N -0.249 120.052 120.400 -0.166 0.000 2.218 165 D HA -0.124 4.517 4.640 0.002 0.000 0.204 165 D C 2.260 178.501 176.300 -0.099 0.000 0.976 165 D CA 1.551 55.484 54.000 -0.112 0.000 0.853 165 D CB 0.126 40.878 40.800 -0.081 0.000 0.939 165 D HN 0.365 nan 8.370 nan 0.000 0.481 166 S N -0.109 115.523 115.700 -0.112 0.000 2.593 166 S HA 0.002 4.474 4.470 0.002 0.000 0.217 166 S C 1.362 175.901 174.600 -0.102 0.000 0.966 166 S CA -0.237 57.908 58.200 -0.091 0.000 0.914 166 S CB -0.361 62.793 63.200 -0.077 0.000 0.776 166 S HN 0.390 nan 8.310 nan 0.000 0.523 167 I N -2.844 117.645 120.570 -0.135 0.000 3.241 167 I HA 0.512 4.683 4.170 0.002 0.000 0.333 167 I C 0.992 177.043 176.117 -0.110 0.000 1.534 167 I CA -0.750 60.474 61.300 -0.126 0.000 0.979 167 I CB 0.426 38.325 38.000 -0.168 0.000 1.497 167 I HN -0.089 nan 8.210 nan 0.000 0.530 168 K N 1.638 121.984 120.400 -0.090 0.000 2.044 168 K HA -0.106 4.215 4.320 0.002 0.000 0.210 168 K C 0.857 177.434 176.600 -0.039 0.000 1.049 168 K CA 2.108 58.354 56.287 -0.068 0.000 0.927 168 K CB -0.003 32.465 32.500 -0.052 0.000 0.713 168 K HN 0.722 nan 8.250 nan 0.000 0.443 169 T N -1.659 112.878 114.554 -0.028 0.000 2.940 169 T HA 0.220 4.572 4.350 0.002 0.000 0.288 169 T C -0.545 174.152 174.700 -0.004 0.000 1.033 169 T CA -1.097 61.000 62.100 -0.005 0.000 1.033 169 T CB 1.817 70.686 68.868 0.002 0.000 1.079 169 T HN 0.070 nan 8.240 nan 0.000 0.496 170 K N 0.345 120.754 120.400 0.015 0.000 2.491 170 K HA 0.243 4.565 4.320 0.002 0.000 0.279 170 K C 1.393 177.991 176.600 -0.004 0.000 1.026 170 K CA 1.380 57.674 56.287 0.011 0.000 1.070 170 K CB -0.682 31.836 32.500 0.030 0.000 0.887 170 K HN 1.149 nan 8.250 nan 0.000 0.481 171 G N 3.443 112.234 108.800 -0.016 0.000 2.258 171 G HA2 -0.245 3.716 3.960 0.002 0.000 0.233 171 G HA3 -0.245 3.716 3.960 0.002 0.000 0.233 171 G C -0.254 174.630 174.900 -0.027 0.000 1.006 171 G CA -0.001 45.087 45.100 -0.019 0.000 0.620 171 G HN 0.613 nan 8.290 nan 0.000 0.511 172 K N 1.358 121.739 120.400 -0.032 0.000 2.295 172 K HA 0.511 4.832 4.320 0.002 0.000 0.270 172 K C 0.334 176.900 176.600 -0.056 0.000 1.011 172 K CA 0.771 57.033 56.287 -0.042 0.000 0.953 172 K CB 1.285 33.757 32.500 -0.047 0.000 0.956 172 K HN 0.698 nan 8.250 nan 0.000 0.477 173 S N -0.296 115.370 115.700 -0.057 0.000 2.564 173 S HA 0.773 5.244 4.470 0.002 0.000 0.274 173 S C -1.324 173.238 174.600 -0.064 0.000 1.124 173 S CA -1.037 57.123 58.200 -0.068 0.000 0.869 173 S CB 2.140 65.307 63.200 -0.056 0.000 1.105 173 S HN 0.673 nan 8.310 nan 0.000 0.472 174 A N 1.295 124.072 122.820 -0.072 0.000 2.475 174 A HA 0.720 5.042 4.320 0.002 0.000 0.301 174 A C -1.128 176.457 177.584 0.002 0.000 1.059 174 A CA -0.815 51.197 52.037 -0.042 0.000 0.710 174 A CB 0.950 19.912 19.000 -0.063 0.000 1.288 174 A HN 0.818 nan 8.150 nan 0.000 0.408 175 D N 0.476 120.893 120.400 0.027 0.000 2.424 175 D HA 0.331 4.972 4.640 0.002 0.000 0.244 175 D C -1.241 175.149 176.300 0.149 0.000 1.134 175 D CA 1.290 55.320 54.000 0.050 0.000 0.881 175 D CB 0.775 41.589 40.800 0.023 0.000 1.191 175 D HN 0.339 nan 8.370 nan 0.000 0.445 176 F N 1.847 121.743 119.950 -0.090 0.000 3.065 176 F HA 0.090 4.625 4.527 0.014 0.000 0.383 176 F C -0.374 175.376 175.800 -0.083 0.000 1.259 176 F CA -0.539 57.405 58.000 -0.094 0.000 1.217 176 F CB 0.565 39.474 39.000 -0.152 0.000 2.042 176 F HN 0.108 nan 8.300 nan 0.000 0.641 177 T N -0.560 113.863 114.554 -0.217 0.000 2.943 177 T HA 0.416 4.767 4.350 0.002 0.000 0.284 177 T C 0.212 174.774 174.700 -0.229 0.000 1.015 177 T CA -0.380 61.609 62.100 -0.185 0.000 1.042 177 T CB 1.429 70.246 68.868 -0.086 0.000 1.055 177 T HN 0.516 nan 8.240 nan 0.000 0.500 178 N N -1.033 117.588 118.700 -0.131 0.000 2.754 178 N HA -0.178 4.563 4.740 0.002 0.000 0.248 178 N C -1.131 174.322 175.510 -0.095 0.000 1.093 178 N CA 0.430 53.429 53.050 -0.086 0.000 0.699 178 N CB -1.801 36.642 38.487 -0.073 0.000 1.016 178 N HN 0.653 nan 8.380 nan 0.000 0.552 179 F N 1.437 121.248 119.950 -0.231 0.000 2.410 179 F HA 0.401 4.934 4.527 0.011 0.000 0.349 179 F C 0.028 175.890 175.800 0.103 0.000 1.117 179 F CA -1.146 56.767 58.000 -0.145 0.000 1.104 179 F CB 0.889 39.749 39.000 -0.233 0.000 1.122 179 F HN -0.020 nan 8.300 nan 0.000 0.483 180 D N 8.485 128.464 120.400 -0.703 0.000 2.373 180 D HA 0.301 4.943 4.640 0.002 0.000 0.227 180 D C -1.898 174.096 176.300 -0.510 0.000 1.091 180 D CA -2.509 51.269 54.000 -0.370 0.000 0.840 180 D CB 1.903 42.563 40.800 -0.234 0.000 1.060 180 D HN 0.298 nan 8.370 nan 0.000 0.502 181 P HA -0.001 nan 4.420 nan 0.000 0.237 181 P C 0.996 178.335 177.300 0.065 0.000 1.178 181 P CA 0.257 63.389 63.100 0.055 0.000 0.766 181 P CB 0.415 32.123 31.700 0.013 0.000 0.876 182 R N -0.086 120.452 120.500 0.063 0.000 2.193 182 R HA -0.015 4.326 4.340 0.002 0.000 0.229 182 R C 2.408 178.723 176.300 0.023 0.000 1.110 182 R CA 1.275 57.426 56.100 0.085 0.000 0.988 182 R CB -0.989 29.346 30.300 0.059 0.000 0.871 182 R HN 0.232 nan 8.270 nan 0.000 0.458 183 G N 0.315 109.096 108.800 -0.031 0.000 2.679 183 G HA2 -0.106 3.856 3.960 0.002 0.000 0.212 183 G HA3 -0.106 3.856 3.960 0.002 0.000 0.212 183 G C 1.110 176.048 174.900 0.063 0.000 1.137 183 G CA 0.198 45.296 45.100 -0.004 0.000 0.787 183 G HN 0.189 nan 8.290 nan 0.000 0.534 184 L N -0.045 121.221 121.223 0.073 0.000 2.693 184 L HA 0.397 4.738 4.340 0.002 0.000 0.235 184 L C 0.400 177.303 176.870 0.055 0.000 1.127 184 L CA -0.240 54.651 54.840 0.086 0.000 0.914 184 L CB 0.158 42.243 42.059 0.044 0.000 1.193 184 L HN 0.027 nan 8.230 nan 0.000 0.502 185 L N 1.980 123.230 121.223 0.044 0.000 2.350 185 L HA 0.362 4.703 4.340 0.002 0.000 0.275 185 L C -1.748 175.132 176.870 0.018 0.000 1.099 185 L CA -1.805 53.050 54.840 0.024 0.000 0.808 185 L CB 0.555 42.620 42.059 0.011 0.000 1.149 185 L HN -0.128 nan 8.230 nan 0.000 0.442 186 P HA 0.019 nan 4.420 nan 0.000 0.277 186 P C 0.206 177.500 177.300 -0.011 0.000 1.276 186 P CA -0.375 62.728 63.100 0.005 0.000 0.788 186 P CB 0.921 32.621 31.700 0.000 0.000 1.114 187 E N -0.243 119.947 120.200 -0.016 0.000 2.072 187 E HA -0.074 4.277 4.350 0.002 0.000 0.190 187 E C 0.531 177.107 176.600 -0.039 0.000 0.982 187 E CA 0.579 56.964 56.400 -0.025 0.000 0.803 187 E CB -0.030 29.656 29.700 -0.024 0.000 0.755 187 E HN 0.357 nan 8.360 nan 0.000 0.453 188 S N -0.337 115.332 115.700 -0.053 0.000 2.585 188 S HA 0.290 4.761 4.470 0.002 0.000 0.277 188 S C 0.400 174.962 174.600 -0.064 0.000 1.241 188 S CA -0.675 57.482 58.200 -0.072 0.000 1.041 188 S CB 1.056 64.185 63.200 -0.118 0.000 0.987 188 S HN 0.314 nan 8.310 nan 0.000 0.512 189 L N 2.822 124.016 121.223 -0.049 0.000 2.872 189 L HA 0.324 4.665 4.340 0.002 0.000 0.245 189 L C -0.282 176.624 176.870 0.061 0.000 1.211 189 L CA -0.301 54.537 54.840 -0.003 0.000 1.013 189 L CB -0.016 42.041 42.059 -0.004 0.000 1.326 189 L HN 0.529 nan 8.230 nan 0.000 0.525 190 D N 1.166 121.526 120.400 -0.067 0.000 2.424 190 D HA 0.246 4.887 4.640 0.002 0.000 0.244 190 D C -0.392 175.864 176.300 -0.073 0.000 1.134 190 D CA 0.657 54.566 54.000 -0.153 0.000 0.881 190 D CB 0.747 41.230 40.800 -0.528 0.000 1.191 190 D HN 0.130 nan 8.370 nan 0.000 0.445 191 Y N -1.329 118.961 120.300 -0.018 0.000 2.689 191 Y HA 0.660 5.211 4.550 0.003 0.000 0.333 191 Y C -1.330 174.603 175.900 0.054 0.000 1.190 191 Y CA -1.451 56.646 58.100 -0.005 0.000 1.063 191 Y CB 1.165 39.652 38.460 0.046 0.000 1.294 191 Y HN 0.221 nan 8.280 nan 0.000 0.466 192 W N 0.595 122.156 121.300 0.435 0.000 2.689 192 W HA 0.629 5.290 4.660 0.001 0.000 0.340 192 W C -0.859 175.912 176.519 0.419 0.000 1.060 192 W CA -0.769 56.762 57.345 0.309 0.000 1.218 192 W CB 2.317 31.929 29.460 0.253 0.000 1.410 192 W HN 0.693 nan 8.180 nan 0.000 0.528 193 T N 2.580 117.492 114.554 0.596 0.000 2.933 193 T HA 0.646 4.997 4.350 0.002 0.000 0.305 193 T C -1.680 173.288 174.700 0.445 0.000 1.092 193 T CA -0.214 62.161 62.100 0.458 0.000 1.008 193 T CB 1.272 70.364 68.868 0.372 0.000 1.102 193 T HN 0.329 nan 8.240 nan 0.000 0.469 194 Y N 1.873 122.308 120.300 0.225 0.000 2.656 194 Y HA 0.780 5.331 4.550 0.001 0.000 0.334 194 Y C -3.304 172.722 175.900 0.209 0.000 1.179 194 Y CA -2.669 55.538 58.100 0.180 0.000 1.050 194 Y CB 0.553 39.103 38.460 0.149 0.000 1.308 194 Y HN 0.395 nan 8.280 nan 0.000 0.456 195 P HA 0.528 nan 4.420 nan 0.000 0.287 195 P C -0.374 176.976 177.300 0.083 0.000 1.281 195 P CA 0.328 63.444 63.100 0.027 0.000 0.781 195 P CB 1.631 33.386 31.700 0.093 0.000 0.903 196 G N 1.416 110.252 108.800 0.061 0.000 2.976 196 G HA2 0.666 4.627 3.960 0.002 0.000 0.276 196 G HA3 0.666 4.627 3.960 0.002 0.000 0.276 196 G C -1.027 174.010 174.900 0.229 0.000 1.207 196 G CA -0.441 44.815 45.100 0.260 0.000 0.803 196 G HN 0.592 nan 8.290 nan 0.000 0.572 197 S N -1.500 114.405 115.700 0.342 0.000 2.740 197 S HA 0.738 5.209 4.470 0.002 0.000 0.300 197 S C -0.424 174.345 174.600 0.283 0.000 1.147 197 S CA -0.756 57.572 58.200 0.213 0.000 0.871 197 S CB 1.091 64.373 63.200 0.136 0.000 1.173 197 S HN 0.601 nan 8.310 nan 0.000 0.510 198 L N 1.349 122.616 121.223 0.073 0.000 2.467 198 L HA 0.266 4.607 4.340 0.002 0.000 0.270 198 L C 1.805 178.696 176.870 0.036 0.000 1.205 198 L CA 0.106 54.951 54.840 0.009 0.000 0.828 198 L CB 0.695 42.613 42.059 -0.234 0.000 1.101 198 L HN 1.102 nan 8.230 nan 0.000 0.479 199 T N -3.125 111.486 114.554 0.096 0.000 3.086 199 T HA 0.108 4.459 4.350 0.002 0.000 0.250 199 T C 0.115 174.928 174.700 0.189 0.000 1.074 199 T CA -0.112 62.094 62.100 0.178 0.000 0.988 199 T CB -0.370 68.644 68.868 0.243 0.000 0.988 199 T HN 0.757 nan 8.240 nan 0.000 0.530 200 H N -1.806 117.235 119.070 -0.048 0.000 2.865 200 H HA 0.737 5.303 4.556 0.016 0.000 0.372 200 H C -3.471 171.219 175.328 -1.063 0.000 1.173 200 H CA -2.995 52.678 56.048 -0.626 0.000 1.147 200 H CB 0.252 29.752 29.762 -0.436 0.000 1.805 200 H HN -0.203 nan 8.280 nan 0.000 0.553 201 P HA -0.035 nan 4.420 nan 0.000 0.263 201 P C -1.861 174.775 177.300 -1.107 0.000 1.175 201 P CA -0.755 61.216 63.100 -1.883 0.000 0.761 201 P CB 0.391 30.269 31.700 -3.037 0.000 0.794 202 P HA 0.059 nan 4.420 nan 0.000 0.253 202 P C 0.216 177.204 177.300 -0.521 0.000 1.281 202 P CA 0.205 62.839 63.100 -0.777 0.000 0.792 202 P CB -0.144 31.373 31.700 -0.305 0.000 1.193 203 L N -2.573 118.350 121.223 -0.500 0.000 3.839 203 L HA -0.212 4.129 4.340 0.002 0.000 0.416 203 L C 0.342 177.135 176.870 -0.128 0.000 1.195 203 L CA 0.147 54.832 54.840 -0.259 0.000 0.946 203 L CB -2.250 39.697 42.059 -0.186 0.000 1.891 203 L HN 0.106 nan 8.230 nan 0.000 0.963 204 L N 0.719 121.859 121.223 -0.138 0.000 2.455 204 L HA 0.034 4.376 4.340 0.002 0.000 0.272 204 L C 1.266 178.109 176.870 -0.045 0.000 1.174 204 L CA 0.300 55.091 54.840 -0.082 0.000 0.869 204 L CB 0.210 42.206 42.059 -0.106 0.000 1.130 204 L HN 0.176 nan 8.230 nan 0.000 0.474 205 E N 2.484 122.672 120.200 -0.020 0.000 2.148 205 E HA 0.076 4.427 4.350 0.002 0.000 0.308 205 E C 0.009 176.599 176.600 -0.016 0.000 1.278 205 E CA -0.251 56.154 56.400 0.008 0.000 1.368 205 E CB 0.098 29.814 29.700 0.026 0.000 1.229 205 E HN 0.649 nan 8.360 nan 0.000 0.494 206 C N 0.726 120.001 119.300 -0.041 0.000 3.336 206 C HA 0.161 4.622 4.460 0.002 0.000 0.291 206 C C 0.690 175.647 174.990 -0.056 0.000 1.363 206 C CA -0.435 58.547 59.018 -0.061 0.000 1.737 206 C CB 0.012 27.687 27.740 -0.108 0.000 2.274 206 C HN 0.261 nan 8.230 nan 0.000 0.663 207 V N 1.722 121.584 119.914 -0.087 0.000 2.481 207 V HA 0.359 4.480 4.120 0.002 0.000 0.286 207 V C 0.186 176.148 176.094 -0.220 0.000 1.042 207 V CA 0.325 62.496 62.300 -0.213 0.000 0.928 207 V CB 1.330 32.902 31.823 -0.418 0.000 0.986 207 V HN 0.293 nan 8.190 nan 0.000 0.462 208 T N 4.406 118.788 114.554 -0.285 0.000 2.753 208 T HA 0.319 4.671 4.350 0.002 0.000 0.297 208 T C -0.578 173.885 174.700 -0.394 0.000 0.981 208 T CA -0.062 61.884 62.100 -0.257 0.000 0.956 208 T CB 0.148 68.881 68.868 -0.225 0.000 0.936 208 T HN 0.604 nan 8.240 nan 0.000 0.463 209 W N 3.570 124.645 121.300 -0.374 0.000 2.316 209 W HA 0.564 5.223 4.660 -0.002 0.000 0.311 209 W C -0.076 176.320 176.519 -0.206 0.000 1.217 209 W CA -0.757 56.383 57.345 -0.341 0.000 1.199 209 W CB 0.602 29.709 29.460 -0.587 0.000 1.202 209 W HN 0.465 nan 8.180 nan 0.000 0.528 210 I N 4.790 125.419 120.570 0.099 0.000 2.420 210 I HA 0.206 4.377 4.170 0.002 0.000 0.282 210 I C -0.768 175.445 176.117 0.160 0.000 1.019 210 I CA -0.826 60.498 61.300 0.039 0.000 1.130 210 I CB 0.884 38.733 38.000 -0.253 0.000 1.262 210 I HN -0.078 nan 8.210 nan 0.000 0.454 211 V N 7.099 127.179 119.914 0.276 0.000 2.347 211 V HA 0.374 4.495 4.120 0.002 0.000 0.280 211 V C 0.305 176.592 176.094 0.322 0.000 1.021 211 V CA -0.610 61.823 62.300 0.222 0.000 0.847 211 V CB 1.486 33.409 31.823 0.167 0.000 0.990 211 V HN 0.485 nan 8.190 nan 0.000 0.444 212 L N 4.474 125.784 121.223 0.145 0.000 2.380 212 L HA 0.319 4.661 4.340 0.002 0.000 0.273 212 L C 1.670 178.642 176.870 0.169 0.000 1.138 212 L CA -0.142 54.765 54.840 0.112 0.000 0.832 212 L CB 0.543 42.621 42.059 0.033 0.000 1.124 212 L HN 0.695 nan 8.230 nan 0.000 0.454 213 K N 2.373 122.727 120.400 -0.077 0.000 2.097 213 K HA -0.093 4.228 4.320 0.002 0.000 0.206 213 K C 0.661 177.272 176.600 0.018 0.000 1.049 213 K CA 1.101 57.266 56.287 -0.203 0.000 0.933 213 K CB 0.259 32.281 32.500 -0.796 0.000 0.717 213 K HN 0.622 nan 8.250 nan 0.000 0.442 214 E N 1.830 122.007 120.200 -0.038 0.000 2.167 214 E HA 0.179 4.530 4.350 0.002 0.000 0.284 214 E C -2.424 174.209 176.600 0.054 0.000 1.016 214 E CA -2.784 53.617 56.400 0.002 0.000 0.817 214 E CB 1.193 30.864 29.700 -0.049 0.000 1.080 214 E HN 0.116 nan 8.360 nan 0.000 0.397 215 P HA 0.165 nan 4.420 nan 0.000 0.276 215 P C -0.432 176.904 177.300 0.060 0.000 1.252 215 P CA -0.203 62.925 63.100 0.046 0.000 0.802 215 P CB 0.510 32.200 31.700 -0.016 0.000 1.035 216 I N -2.837 117.779 120.570 0.077 0.000 2.607 216 I HA 0.617 4.789 4.170 0.002 0.000 0.305 216 I C -0.252 175.922 176.117 0.095 0.000 0.995 216 I CA -0.597 60.752 61.300 0.082 0.000 1.148 216 I CB 1.921 39.977 38.000 0.093 0.000 1.323 216 I HN 0.018 nan 8.210 nan 0.000 0.461 217 S N 3.108 118.855 115.700 0.078 0.000 2.525 217 S HA 0.749 5.220 4.470 0.002 0.000 0.290 217 S C -0.416 174.217 174.600 0.055 0.000 1.152 217 S CA -0.588 57.654 58.200 0.068 0.000 1.072 217 S CB 1.639 64.870 63.200 0.051 0.000 1.027 217 S HN 0.685 nan 8.310 nan 0.000 0.500 218 V N 1.081 121.014 119.914 0.032 0.000 3.007 218 V HA 0.885 5.007 4.120 0.002 0.000 0.311 218 V C -0.090 175.981 176.094 -0.039 0.000 1.120 218 V CA -1.052 61.240 62.300 -0.013 0.000 0.980 218 V CB 1.605 33.393 31.823 -0.057 0.000 1.033 218 V HN 0.850 nan 8.190 nan 0.000 0.429 219 S N 1.245 116.908 115.700 -0.061 0.000 2.617 219 S HA 0.329 4.800 4.470 0.002 0.000 0.269 219 S C 1.411 175.952 174.600 -0.098 0.000 1.292 219 S CA 0.363 58.527 58.200 -0.060 0.000 1.010 219 S CB 1.302 64.474 63.200 -0.047 0.000 0.944 219 S HN 1.681 nan 8.310 nan 0.000 0.536 220 S N 0.842 116.499 115.700 -0.072 0.000 2.383 220 S HA -0.178 4.294 4.470 0.002 0.000 0.229 220 S C 1.441 175.976 174.600 -0.108 0.000 1.030 220 S CA 1.801 59.953 58.200 -0.079 0.000 1.002 220 S CB -0.818 62.355 63.200 -0.045 0.000 0.829 220 S HN 0.801 nan 8.310 nan 0.000 0.467 221 E N 0.866 121.008 120.200 -0.097 0.000 2.204 221 E HA -0.034 4.317 4.350 0.002 0.000 0.194 221 E C 2.327 178.836 176.600 -0.150 0.000 0.989 221 E CA 0.963 57.304 56.400 -0.099 0.000 0.824 221 E CB -0.162 29.497 29.700 -0.069 0.000 0.756 221 E HN 0.655 nan 8.360 nan 0.000 0.477 222 Q N -0.204 119.478 119.800 -0.197 0.000 2.062 222 Q HA -0.038 4.303 4.340 0.002 0.000 0.196 222 Q C 2.219 177.875 176.000 -0.573 0.000 0.967 222 Q CA 1.147 56.774 55.803 -0.293 0.000 0.832 222 Q CB 0.097 28.692 28.738 -0.238 0.000 0.899 222 Q HN 0.165 nan 8.270 nan 0.000 0.442 223 V N 1.442 121.004 119.914 -0.586 0.000 2.407 223 V HA -0.266 3.856 4.120 0.002 0.000 0.248 223 V C 2.248 178.055 176.094 -0.478 0.000 1.055 223 V CA 1.416 63.255 62.300 -0.769 0.000 1.049 223 V CB -0.542 31.030 31.823 -0.418 0.000 0.662 223 V HN 0.342 nan 8.190 nan 0.000 0.455 224 L N -0.298 120.766 121.223 -0.266 0.000 2.013 224 L HA -0.251 4.091 4.340 0.002 0.000 0.212 224 L C 2.672 179.468 176.870 -0.124 0.000 1.073 224 L CA 1.851 56.608 54.840 -0.138 0.000 0.753 224 L CB -0.508 41.494 42.059 -0.094 0.000 0.890 224 L HN 0.311 nan 8.230 nan 0.000 0.432 225 K N -0.944 119.362 120.400 -0.156 0.000 2.209 225 K HA -0.147 4.174 4.320 0.002 0.000 0.204 225 K C 2.013 178.578 176.600 -0.060 0.000 1.048 225 K CA 1.009 57.236 56.287 -0.100 0.000 0.940 225 K CB -0.162 32.277 32.500 -0.101 0.000 0.729 225 K HN 0.160 nan 8.250 nan 0.000 0.451 226 F N 1.566 121.269 119.950 -0.411 0.000 2.171 226 F HA -0.072 4.463 4.527 0.012 0.000 0.300 226 F C 1.987 177.573 175.800 -0.358 0.000 1.090 226 F CA 0.980 58.575 58.000 -0.675 0.000 1.293 226 F CB -0.674 37.539 39.000 -1.312 0.000 1.013 226 F HN -0.049 nan 8.300 nan 0.000 0.486 227 R N 0.310 120.831 120.500 0.036 0.000 2.357 227 R HA -0.070 4.272 4.340 0.002 0.000 0.202 227 R C 1.550 177.916 176.300 0.110 0.000 1.047 227 R CA 0.483 56.699 56.100 0.193 0.000 1.034 227 R CB -0.213 30.184 30.300 0.161 0.000 0.875 227 R HN 0.297 nan 8.270 nan 0.000 0.473 228 K N 0.204 120.627 120.400 0.039 0.000 2.393 228 K HA 0.136 4.457 4.320 0.002 0.000 0.193 228 K C 0.472 177.069 176.600 -0.006 0.000 1.026 228 K CA 0.071 56.361 56.287 0.005 0.000 1.064 228 K CB 0.363 32.848 32.500 -0.026 0.000 0.833 228 K HN 0.077 nan 8.250 nan 0.000 0.521 229 L N 1.310 122.540 121.223 0.012 0.000 2.472 229 L HA 0.072 4.414 4.340 0.002 0.000 0.260 229 L C 0.058 176.911 176.870 -0.029 0.000 1.209 229 L CA -0.091 54.747 54.840 -0.004 0.000 0.817 229 L CB 0.469 42.559 42.059 0.052 0.000 1.106 229 L HN 0.120 nan 8.230 nan 0.000 0.479 230 N N -0.233 118.447 118.700 -0.033 0.000 2.314 230 N HA 0.256 4.997 4.740 0.002 0.000 0.304 230 N C -0.058 175.457 175.510 0.007 0.000 1.073 230 N CA -0.703 52.332 53.050 -0.025 0.000 0.822 230 N CB 1.704 40.203 38.487 0.020 0.000 1.280 230 N HN 0.361 nan 8.380 nan 0.000 0.489 231 F N 0.764 120.747 119.950 0.055 0.000 2.163 231 F HA -0.054 4.452 4.527 -0.036 0.000 0.297 231 F C 1.695 177.499 175.800 0.007 0.000 1.094 231 F CA 0.416 58.434 58.000 0.031 0.000 1.290 231 F CB -0.278 38.744 39.000 0.036 0.000 1.017 231 F HN 0.504 nan 8.300 nan 0.000 0.483 232 N N 0.746 119.575 118.700 0.216 0.000 2.399 232 N HA 0.156 4.897 4.740 0.002 0.000 0.250 232 N C 0.440 175.992 175.510 0.071 0.000 1.272 232 N CA 0.346 53.466 53.050 0.117 0.000 0.928 232 N CB 0.723 39.270 38.487 0.100 0.000 1.158 232 N HN 0.118 nan 8.380 nan 0.000 0.463 233 G N -0.651 108.177 108.800 0.047 0.000 2.528 233 G HA2 0.130 4.092 3.960 0.002 0.000 0.289 233 G HA3 0.130 4.092 3.960 0.002 0.000 0.289 233 G C -0.417 174.497 174.900 0.022 0.000 1.192 233 G CA -0.585 44.531 45.100 0.027 0.000 0.921 233 G HN 0.750 nan 8.290 nan 0.000 0.512 234 E N -0.681 119.526 120.200 0.012 0.000 2.442 234 E HA 0.311 4.663 4.350 0.002 0.000 0.262 234 E C 1.423 178.029 176.600 0.010 0.000 1.004 234 E CA 1.060 57.465 56.400 0.008 0.000 0.928 234 E CB 0.127 29.828 29.700 0.001 0.000 0.937 234 E HN 1.018 nan 8.360 nan 0.000 0.446 235 G N 3.277 112.083 108.800 0.010 0.000 2.184 235 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 235 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 235 G C -0.083 174.825 174.900 0.014 0.000 0.975 235 G CA 0.627 45.733 45.100 0.010 0.000 0.642 235 G HN 0.594 nan 8.290 nan 0.000 0.536 236 E N 0.888 121.100 120.200 0.020 0.000 2.232 236 E HA 0.517 4.868 4.350 0.002 0.000 0.265 236 E C -2.439 174.179 176.600 0.030 0.000 1.001 236 E CA -2.173 54.242 56.400 0.025 0.000 0.870 236 E CB 0.887 30.606 29.700 0.031 0.000 1.175 236 E HN 0.118 nan 8.360 nan 0.000 0.407 237 P HA -0.043 nan 4.420 nan 0.000 0.265 237 P C -0.783 176.548 177.300 0.052 0.000 1.193 237 P CA 0.163 63.285 63.100 0.037 0.000 0.765 237 P CB 0.376 32.096 31.700 0.035 0.000 0.823 238 E N 2.418 122.649 120.200 0.051 0.000 2.299 238 E HA 0.052 4.403 4.350 0.002 0.000 0.272 238 E C -0.676 175.975 176.600 0.085 0.000 1.043 238 E CA -0.145 56.292 56.400 0.061 0.000 0.895 238 E CB 0.212 29.939 29.700 0.045 0.000 1.011 238 E HN 0.350 nan 8.360 nan 0.000 0.432 239 E N 4.886 125.158 120.200 0.120 0.000 2.279 239 E HA 0.250 4.602 4.350 0.002 0.000 0.252 239 E C -0.661 176.031 176.600 0.153 0.000 0.894 239 E CA -0.461 56.049 56.400 0.182 0.000 0.785 239 E CB 1.210 31.080 29.700 0.283 0.000 1.237 239 E HN 0.445 nan 8.360 nan 0.000 0.418 240 L N 2.836 124.112 121.223 0.088 0.000 2.485 240 L HA 0.118 4.459 4.340 0.002 0.000 0.275 240 L C 0.578 177.297 176.870 -0.253 0.000 1.207 240 L CA 0.177 55.008 54.840 -0.015 0.000 0.855 240 L CB 0.262 42.346 42.059 0.043 0.000 1.114 240 L HN 0.587 nan 8.230 nan 0.000 0.485 241 M N 5.978 125.315 119.600 -0.438 0.000 2.383 241 M HA 0.367 4.849 4.480 0.002 0.000 0.337 241 M C -0.814 175.287 176.300 -0.332 0.000 1.422 241 M CA -0.325 54.368 55.300 -1.012 0.000 1.333 241 M CB -0.037 32.176 32.600 -0.644 0.000 1.488 241 M HN 0.469 nan 8.290 nan 0.000 0.454 242 V N 1.307 121.028 119.914 -0.322 0.000 3.087 242 V HA 0.558 4.679 4.120 0.002 0.000 0.306 242 V C -0.584 175.480 176.094 -0.051 0.000 1.187 242 V CA -0.931 61.331 62.300 -0.063 0.000 0.999 242 V CB 1.978 33.889 31.823 0.147 0.000 1.049 242 V HN 0.779 nan 8.190 nan 0.000 0.431 243 D N 2.164 122.555 120.400 -0.015 0.000 2.699 243 D HA -0.151 4.490 4.640 0.002 0.000 0.239 243 D C 0.278 176.347 176.300 -0.385 0.000 1.136 243 D CA 1.362 55.353 54.000 -0.014 0.000 0.668 243 D CB -0.991 39.810 40.800 0.002 0.000 1.060 243 D HN 1.079 nan 8.370 nan 0.000 0.429 244 N N 0.319 118.726 118.700 -0.488 0.000 2.802 244 N HA 0.055 4.796 4.740 0.002 0.000 0.288 244 N C -0.006 175.188 175.510 -0.527 0.000 1.268 244 N CA -0.564 51.820 53.050 -1.110 0.000 1.035 244 N CB -0.445 37.563 38.487 -0.798 0.000 1.353 244 N HN 0.482 nan 8.380 nan 0.000 0.522 245 W N -0.474 120.690 121.300 -0.226 0.000 2.761 245 W HA 0.563 5.224 4.660 0.001 0.000 0.340 245 W C -0.614 176.037 176.519 0.220 0.000 1.072 245 W CA -1.095 56.309 57.345 0.098 0.000 1.215 245 W CB 0.806 30.319 29.460 0.087 0.000 1.420 245 W HN -0.155 nan 8.180 nan 0.000 0.519 246 R N 3.119 123.876 120.500 0.428 0.000 2.407 246 R HA 0.456 4.797 4.340 0.002 0.000 0.303 246 R C -2.264 174.213 176.300 0.296 0.000 0.981 246 R CA -1.558 54.676 56.100 0.222 0.000 0.905 246 R CB 1.528 31.970 30.300 0.237 0.000 1.099 246 R HN 0.124 nan 8.270 nan 0.000 0.459 247 P HA 0.078 nan 4.420 nan 0.000 0.272 247 P C -1.085 176.264 177.300 0.081 0.000 1.240 247 P CA -0.321 62.917 63.100 0.230 0.000 0.791 247 P CB 0.637 32.404 31.700 0.112 0.000 0.978 248 A N 2.093 124.942 122.820 0.048 0.000 2.540 248 A HA 0.147 4.468 4.320 0.002 0.000 0.239 248 A C 0.288 177.852 177.584 -0.034 0.000 1.061 248 A CA 0.218 52.235 52.037 -0.034 0.000 0.758 248 A CB -0.447 18.526 19.000 -0.045 0.000 0.991 248 A HN 0.417 nan 8.150 nan 0.000 0.502 249 Q N 1.541 121.310 119.800 -0.051 0.000 2.248 249 Q HA 0.491 4.832 4.340 0.002 0.000 0.263 249 Q C -2.468 173.507 176.000 -0.042 0.000 1.007 249 Q CA -2.063 53.720 55.803 -0.034 0.000 0.877 249 Q CB 0.818 29.550 28.738 -0.010 0.000 1.315 249 Q HN 0.608 nan 8.270 nan 0.000 0.454 250 P HA 0.000 nan 4.420 nan 0.000 0.268 250 P C 0.555 177.839 177.300 -0.027 0.000 1.204 250 P CA -0.139 62.943 63.100 -0.030 0.000 0.768 250 P CB 0.781 32.469 31.700 -0.020 0.000 0.842 251 L N 3.483 124.679 121.223 -0.044 0.000 2.141 251 L HA -0.130 4.212 4.340 0.002 0.000 0.209 251 L C 1.376 178.245 176.870 -0.002 0.000 1.094 251 L CA 1.635 56.448 54.840 -0.044 0.000 0.763 251 L CB -0.681 41.333 42.059 -0.076 0.000 0.908 251 L HN 0.515 nan 8.230 nan 0.000 0.437 252 K N -1.127 119.273 120.400 -0.001 0.000 1.882 252 K HA -0.381 3.940 4.320 0.002 0.000 0.199 252 K C 0.468 177.079 176.600 0.018 0.000 1.562 252 K CA 1.627 57.921 56.287 0.012 0.000 0.515 252 K CB -1.291 31.222 32.500 0.023 0.000 0.682 252 K HN 0.289 nan 8.250 nan 0.000 0.843 253 N N 1.837 120.554 118.700 0.029 0.000 3.111 253 N HA 0.033 4.774 4.740 0.002 0.000 0.302 253 N C -0.737 174.801 175.510 0.047 0.000 1.317 253 N CA 0.185 53.254 53.050 0.033 0.000 1.151 253 N CB 0.113 38.619 38.487 0.032 0.000 1.456 253 N HN 0.137 nan 8.380 nan 0.000 0.547 254 R N 0.001 120.530 120.500 0.049 0.000 2.837 254 R HA 0.316 4.657 4.340 0.002 0.000 0.271 254 R C -1.000 175.333 176.300 0.055 0.000 0.993 254 R CA -0.853 55.291 56.100 0.074 0.000 0.931 254 R CB 1.910 32.283 30.300 0.120 0.000 1.206 254 R HN 0.227 nan 8.270 nan 0.000 0.474 255 Q N 2.766 122.613 119.800 0.080 0.000 2.340 255 Q HA 0.436 4.778 4.340 0.002 0.000 0.268 255 Q C -1.254 174.807 176.000 0.102 0.000 1.031 255 Q CA -0.625 55.217 55.803 0.065 0.000 0.804 255 Q CB 1.623 30.395 28.738 0.055 0.000 1.286 255 Q HN 0.555 nan 8.270 nan 0.000 0.448 256 I N 3.157 123.770 120.570 0.070 0.000 2.365 256 I HA 0.336 4.507 4.170 0.002 0.000 0.291 256 I C -0.190 176.013 176.117 0.145 0.000 1.004 256 I CA -0.510 60.864 61.300 0.124 0.000 1.311 256 I CB 1.360 39.368 38.000 0.013 0.000 1.401 256 I HN 0.545 nan 8.210 nan 0.000 0.491 257 K N 4.644 125.164 120.400 0.200 0.000 2.208 257 K HA 0.812 5.133 4.320 0.002 0.000 0.247 257 K C -0.822 175.875 176.600 0.162 0.000 0.953 257 K CA -0.732 55.635 56.287 0.134 0.000 0.837 257 K CB 2.154 34.709 32.500 0.092 0.000 1.131 257 K HN 0.656 nan 8.250 nan 0.000 0.431 258 A N 0.570 123.392 122.820 0.004 0.000 2.337 258 A HA 0.313 4.634 4.320 0.002 0.000 0.329 258 A C 0.569 177.961 177.584 -0.319 0.000 1.146 258 A CA -0.626 51.261 52.037 -0.250 0.000 0.800 258 A CB 1.089 19.768 19.000 -0.535 0.000 1.220 258 A HN 0.772 nan 8.150 nan 0.000 0.472 259 S N 0.649 116.059 115.700 -0.484 0.000 2.593 259 S HA 0.324 4.796 4.470 0.002 0.000 0.217 259 S C 0.208 174.844 174.600 0.061 0.000 0.966 259 S CA 0.412 58.366 58.200 -0.410 0.000 0.914 259 S CB -0.753 61.845 63.200 -1.004 0.000 0.776 259 S HN 1.199 nan 8.310 nan 0.000 0.523 260 F N 0.386 120.321 119.950 -0.025 0.000 2.675 260 F HA 0.879 5.407 4.527 0.002 0.000 0.324 260 F C -0.783 174.886 175.800 -0.218 0.000 1.106 260 F CA -1.400 56.537 58.000 -0.105 0.000 0.970 260 F CB 1.118 39.984 39.000 -0.223 0.000 1.385 260 F HN 0.077 nan 8.300 nan 0.000 0.489 261 K N 0.000 120.233 120.400 -0.278 0.000 2.780 261 K HA 0.000 4.321 4.320 0.002 0.000 0.191 261 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 261 K CB 0.000 32.135 32.500 -0.608 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543