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 1g46_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG 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 0.000 175.386 175.328 0.097 0.000 0.993 3 H CA 0.000 56.072 56.048 0.040 0.000 1.023 3 H CB 0.000 29.780 29.762 0.030 0.000 1.292 4 H N 2.414 121.584 119.070 0.168 0.000 2.660 4 H HA 0.144 4.671 4.556 -0.049 0.000 0.374 4 H C 0.389 175.752 175.328 0.058 0.000 1.291 4 H CA 0.284 56.382 56.048 0.083 0.000 1.437 4 H CB 0.258 29.986 29.762 -0.057 0.000 1.509 4 H HN 0.371 nan 8.280 nan 0.000 0.614 5 W N 2.020 123.129 121.300 -0.317 0.000 2.129 5 W HA 0.531 5.184 4.660 -0.013 0.000 0.349 5 W C -0.392 176.058 176.519 -0.115 0.000 1.279 5 W CA -0.261 56.944 57.345 -0.235 0.000 1.306 5 W CB -0.298 28.801 29.460 -0.602 0.000 1.140 5 W HN 0.701 nan 8.180 nan 0.000 0.613 6 G N 0.426 109.294 108.800 0.114 0.000 2.677 6 G HA2 0.420 4.347 3.960 -0.055 0.000 0.283 6 G HA3 0.420 4.347 3.960 -0.055 0.000 0.283 6 G C -1.885 172.966 174.900 -0.081 0.000 1.221 6 G CA -0.697 44.307 45.100 -0.159 0.000 0.851 6 G HN 0.448 nan 8.290 nan 0.000 0.504 7 Y N 0.507 120.800 120.300 -0.012 0.000 2.675 7 Y HA 0.450 4.959 4.550 -0.068 0.000 0.248 7 Y C 1.495 177.332 175.900 -0.104 0.000 1.161 7 Y CA -0.226 57.868 58.100 -0.011 0.000 1.203 7 Y CB 1.036 39.492 38.460 -0.006 0.000 1.262 7 Y HN 0.663 nan 8.280 nan 0.000 0.544 8 G N 0.194 108.986 108.800 -0.013 0.000 2.557 8 G HA2 0.132 4.059 3.960 -0.055 0.000 0.292 8 G HA3 0.132 4.059 3.960 -0.055 0.000 0.292 8 G C 0.885 175.753 174.900 -0.055 0.000 1.237 8 G CA -0.400 44.686 45.100 -0.023 0.000 0.978 8 G HN 0.217 nan 8.290 nan 0.000 0.498 9 K N -1.139 119.198 120.400 -0.105 0.000 2.103 9 K HA -0.162 4.126 4.320 -0.055 0.000 0.207 9 K C 1.886 178.279 176.600 -0.344 0.000 1.048 9 K CA 1.892 58.037 56.287 -0.237 0.000 0.930 9 K CB -0.212 32.070 32.500 -0.363 0.000 0.716 9 K HN 0.659 nan 8.250 nan 0.000 0.444 10 H N -1.052 117.966 119.070 -0.087 0.000 2.563 10 H HA 0.094 4.615 4.556 -0.057 0.000 0.264 10 H C 0.207 175.184 175.328 -0.585 0.000 0.957 10 H CA 0.826 56.702 56.048 -0.286 0.000 1.173 10 H CB 0.315 29.982 29.762 -0.159 0.000 1.420 10 H HN 0.437 nan 8.280 nan 0.000 0.551 11 N N -0.550 118.015 118.700 -0.225 0.000 2.301 11 N HA 0.103 4.810 4.740 -0.055 0.000 0.247 11 N C 0.504 176.103 175.510 0.149 0.000 1.347 11 N CA 0.146 53.146 53.050 -0.084 0.000 0.844 11 N CB -0.108 38.388 38.487 0.016 0.000 1.332 11 N HN 0.149 nan 8.380 nan 0.000 0.494 12 G N 1.245 110.084 108.800 0.066 0.000 2.588 12 G HA2 0.306 4.234 3.960 -0.055 0.000 0.278 12 G HA3 0.306 4.234 3.960 -0.055 0.000 0.278 12 G C -1.477 173.118 174.900 -0.507 0.000 1.307 12 G CA -1.176 43.894 45.100 -0.049 0.000 1.016 12 G HN -0.082 nan 8.290 nan 0.000 0.503 13 P HA -0.176 nan 4.420 nan 0.000 0.218 13 P C 1.763 178.567 177.300 -0.827 0.000 1.152 13 P CA 1.719 63.759 63.100 -1.768 0.000 0.857 13 P CB 0.163 31.188 31.700 -1.125 0.000 0.787 14 E N -1.605 118.344 120.200 -0.419 0.000 2.409 14 E HA -0.198 4.119 4.350 -0.055 0.000 0.198 14 E C 1.308 177.834 176.600 -0.123 0.000 1.024 14 E CA 1.318 57.581 56.400 -0.227 0.000 0.861 14 E CB -1.139 28.419 29.700 -0.237 0.000 0.788 14 E HN 0.505 nan 8.360 nan 0.000 0.521 15 H N -1.478 117.543 119.070 -0.080 0.000 2.654 15 H HA 0.060 4.584 4.556 -0.052 0.000 0.264 15 H C 1.102 176.477 175.328 0.078 0.000 0.954 15 H CA 0.063 56.113 56.048 0.003 0.000 1.199 15 H CB 0.055 29.843 29.762 0.044 0.000 1.446 15 H HN 0.165 nan 8.280 nan 0.000 0.516 16 W N 2.025 123.386 121.300 0.102 0.000 2.325 16 W HA -0.190 4.437 4.660 -0.054 0.000 0.299 16 W C 2.457 179.033 176.519 0.096 0.000 1.215 16 W CA 1.570 58.973 57.345 0.097 0.000 1.244 16 W CB -1.350 28.111 29.460 0.001 0.000 1.140 16 W HN 0.577 nan 8.180 nan 0.000 0.523 17 H N -0.708 118.534 119.070 0.287 0.000 2.489 17 H HA -0.056 4.468 4.556 -0.054 0.000 0.295 17 H C 1.800 177.192 175.328 0.107 0.000 1.082 17 H CA 1.908 58.057 56.048 0.169 0.000 1.295 17 H CB -0.714 29.098 29.762 0.084 0.000 1.380 17 H HN 0.058 nan 8.280 nan 0.000 0.548 18 K N 0.010 120.097 120.400 -0.521 0.000 2.097 18 K HA -0.101 4.186 4.320 -0.055 0.000 0.205 18 K C 1.163 177.653 176.600 -0.183 0.000 1.050 18 K CA 1.481 57.576 56.287 -0.321 0.000 0.938 18 K CB 0.168 32.489 32.500 -0.298 0.000 0.718 18 K HN 0.468 nan 8.250 nan 0.000 0.442 19 D N -0.926 119.346 120.400 -0.214 0.000 2.388 19 D HA 0.046 4.653 4.640 -0.055 0.000 0.208 19 D C -0.365 175.432 176.300 -0.838 0.000 1.035 19 D CA 0.581 54.273 54.000 -0.513 0.000 0.875 19 D CB 0.546 40.956 40.800 -0.650 0.000 0.984 19 D HN 0.027 nan 8.370 nan 0.000 0.508 20 F N 0.267 120.194 119.950 -0.039 0.000 2.564 20 F HA 0.309 4.803 4.527 -0.056 0.000 0.361 20 F C -1.902 173.912 175.800 0.023 0.000 1.161 20 F CA -1.955 56.020 58.000 -0.040 0.000 1.198 20 F CB 1.833 40.764 39.000 -0.114 0.000 1.424 20 F HN -0.259 nan 8.300 nan 0.000 0.517 21 P HA -0.224 nan 4.420 nan 0.000 0.218 21 P C 1.962 179.336 177.300 0.123 0.000 1.146 21 P CA 1.130 64.298 63.100 0.114 0.000 0.820 21 P CB 0.308 32.042 31.700 0.057 0.000 0.778 22 I N -0.505 120.141 120.570 0.126 0.000 2.700 22 I HA -0.181 3.956 4.170 -0.055 0.000 0.261 22 I C 1.928 178.112 176.117 0.111 0.000 1.219 22 I CA 0.649 62.010 61.300 0.102 0.000 1.463 22 I CB -0.900 37.152 38.000 0.086 0.000 1.092 22 I HN -0.143 nan 8.210 nan 0.000 0.452 23 A N -0.099 122.816 122.820 0.159 0.000 1.986 23 A HA -0.233 4.055 4.320 -0.055 0.000 0.220 23 A C 2.047 179.696 177.584 0.109 0.000 1.171 23 A CA 1.626 53.763 52.037 0.168 0.000 0.640 23 A CB -0.519 18.641 19.000 0.267 0.000 0.811 23 A HN 0.496 nan 8.150 nan 0.000 0.451 24 K N 0.082 120.535 120.400 0.088 0.000 2.570 24 K HA 0.242 4.529 4.320 -0.055 0.000 0.210 24 K C 0.877 177.500 176.600 0.038 0.000 1.048 24 K CA 0.055 56.364 56.287 0.037 0.000 1.167 24 K CB 0.353 32.855 32.500 0.003 0.000 0.892 24 K HN 0.412 nan 8.250 nan 0.000 0.480 25 G N 0.816 109.649 108.800 0.055 0.000 2.570 25 G HA2 -0.039 3.888 3.960 -0.055 0.000 0.276 25 G HA3 -0.039 3.888 3.960 -0.055 0.000 0.276 25 G C 0.589 175.517 174.900 0.048 0.000 1.346 25 G CA -0.321 44.810 45.100 0.052 0.000 1.034 25 G HN 0.100 nan 8.290 nan 0.000 0.512 26 E N -0.470 119.761 120.200 0.052 0.000 2.250 26 E HA -0.023 4.295 4.350 -0.055 0.000 0.192 26 E C 1.338 177.984 176.600 0.076 0.000 0.986 26 E CA 0.462 56.894 56.400 0.054 0.000 0.849 26 E CB 0.244 29.973 29.700 0.048 0.000 0.797 26 E HN 0.630 nan 8.360 nan 0.000 0.482 27 R N 0.829 121.387 120.500 0.096 0.000 2.738 27 R HA 0.299 4.606 4.340 -0.055 0.000 0.280 27 R C -0.099 176.302 176.300 0.168 0.000 1.456 27 R CA -0.409 55.776 56.100 0.142 0.000 1.612 27 R CB 0.451 30.840 30.300 0.148 0.000 1.286 27 R HN -0.232 nan 8.270 nan 0.000 0.660 28 Q N 0.914 120.797 119.800 0.138 0.000 2.260 28 Q HA 0.401 4.708 4.340 -0.055 0.000 0.242 28 Q C -0.424 175.667 176.000 0.152 0.000 0.932 28 Q CA -0.146 55.737 55.803 0.133 0.000 0.891 28 Q CB 2.161 30.951 28.738 0.088 0.000 1.222 28 Q HN 0.383 nan 8.270 nan 0.000 0.453 29 S N 2.090 117.875 115.700 0.141 0.000 2.638 29 S HA 0.675 5.112 4.470 -0.055 0.000 0.302 29 S C -2.342 172.225 174.600 -0.055 0.000 1.096 29 S CA -1.132 57.091 58.200 0.040 0.000 0.953 29 S CB 2.062 65.276 63.200 0.023 0.000 1.107 29 S HN 0.458 nan 8.310 nan 0.000 0.503 30 P HA 0.528 nan 4.420 nan 0.000 0.282 30 P C -1.022 176.085 177.300 -0.321 0.000 1.287 30 P CA -0.437 62.309 63.100 -0.590 0.000 0.792 30 P CB 0.684 31.842 31.700 -0.902 0.000 1.163 31 V N -4.252 115.468 119.914 -0.324 0.000 3.160 31 V HA 0.562 4.649 4.120 -0.055 0.000 0.310 31 V C -0.929 175.085 176.094 -0.134 0.000 1.181 31 V CA -1.091 61.078 62.300 -0.218 0.000 1.047 31 V CB 1.489 33.094 31.823 -0.364 0.000 1.068 31 V HN 0.439 nan 8.190 nan 0.000 0.441 32 D N 0.901 121.220 120.400 -0.135 0.000 2.264 32 D HA 0.439 5.046 4.640 -0.055 0.000 0.250 32 D C -0.338 175.855 176.300 -0.179 0.000 1.113 32 D CA -0.190 53.742 54.000 -0.113 0.000 0.871 32 D CB 0.949 41.690 40.800 -0.098 0.000 1.167 32 D HN 0.656 nan 8.370 nan 0.000 0.447 33 I N 3.677 124.115 120.570 -0.219 0.000 2.291 33 I HA 0.107 4.244 4.170 -0.055 0.000 0.292 33 I C 0.237 176.152 176.117 -0.338 0.000 1.064 33 I CA -0.399 60.669 61.300 -0.387 0.000 1.269 33 I CB 0.840 38.423 38.000 -0.696 0.000 1.418 33 I HN 0.373 nan 8.210 nan 0.000 0.485 34 D N 5.993 126.248 120.400 -0.241 0.000 2.411 34 D HA 0.019 4.626 4.640 -0.055 0.000 0.225 34 D C 1.451 177.659 176.300 -0.153 0.000 1.156 34 D CA -0.137 53.778 54.000 -0.141 0.000 0.874 34 D CB 1.238 41.999 40.800 -0.066 0.000 1.034 34 D HN 0.670 nan 8.370 nan 0.000 0.502 35 T N 1.171 115.615 114.554 -0.184 0.000 2.946 35 T HA -0.191 4.126 4.350 -0.055 0.000 0.271 35 T C 1.339 175.939 174.700 -0.166 0.000 1.104 35 T CA 1.043 63.062 62.100 -0.135 0.000 1.114 35 T CB -0.206 68.614 68.868 -0.081 0.000 0.867 35 T HN 0.482 nan 8.240 nan 0.000 0.513 36 H N 1.038 120.126 119.070 0.029 0.000 2.551 36 H HA 0.164 4.688 4.556 -0.054 0.000 0.266 36 H C 1.980 177.318 175.328 0.017 0.000 0.964 36 H CA 1.514 57.580 56.048 0.030 0.000 1.180 36 H CB 0.228 30.001 29.762 0.018 0.000 1.408 36 H HN 0.676 nan 8.280 nan 0.000 0.563 37 T N -2.246 112.356 114.554 0.081 0.000 3.044 37 T HA 0.421 4.739 4.350 -0.055 0.000 0.260 37 T C 1.054 175.768 174.700 0.024 0.000 1.019 37 T CA -0.085 62.042 62.100 0.046 0.000 0.921 37 T CB 0.344 69.227 68.868 0.024 0.000 1.053 37 T HN 0.238 nan 8.240 nan 0.000 0.533 38 A N 2.258 125.087 122.820 0.016 0.000 2.450 38 A HA 0.444 4.731 4.320 -0.055 0.000 0.255 38 A C 0.401 178.015 177.584 0.050 0.000 1.096 38 A CA -0.346 51.711 52.037 0.033 0.000 0.778 38 A CB 0.230 19.269 19.000 0.065 0.000 1.031 38 A HN 0.125 nan 8.150 nan 0.000 0.494 39 K N 2.436 122.862 120.400 0.043 0.000 2.316 39 K HA 0.078 4.365 4.320 -0.055 0.000 0.289 39 K C -0.778 175.826 176.600 0.006 0.000 1.070 39 K CA -0.043 56.263 56.287 0.031 0.000 0.928 39 K CB 0.568 33.077 32.500 0.015 0.000 1.039 39 K HN 0.690 nan 8.250 nan 0.000 0.480 40 Y N 3.268 123.512 120.300 -0.092 0.000 2.569 40 Y HA -0.021 4.496 4.550 -0.055 0.000 0.332 40 Y C -0.147 175.696 175.900 -0.095 0.000 1.120 40 Y CA -0.181 57.827 58.100 -0.153 0.000 1.416 40 Y CB 0.376 38.750 38.460 -0.145 0.000 1.210 40 Y HN 0.426 nan 8.280 nan 0.000 0.528 41 D N 8.802 128.756 120.400 -0.743 0.000 2.441 41 D HA 0.284 4.891 4.640 -0.055 0.000 0.231 41 D C -2.146 173.665 176.300 -0.815 0.000 1.073 41 D CA -2.379 51.266 54.000 -0.592 0.000 0.850 41 D CB 2.007 42.644 40.800 -0.271 0.000 1.062 41 D HN 0.363 nan 8.370 nan 0.000 0.524 42 P HA -0.095 nan 4.420 nan 0.000 0.222 42 P C 1.132 178.312 177.300 -0.201 0.000 1.147 42 P CA 0.770 63.616 63.100 -0.423 0.000 0.790 42 P CB 0.236 31.845 31.700 -0.152 0.000 0.780 43 S N -1.722 113.874 115.700 -0.173 0.000 2.603 43 S HA 0.048 4.486 4.470 -0.055 0.000 0.220 43 S C 0.713 175.275 174.600 -0.064 0.000 0.967 43 S CA -0.066 58.081 58.200 -0.088 0.000 0.920 43 S CB -1.077 62.086 63.200 -0.063 0.000 0.773 43 S HN 0.031 nan 8.310 nan 0.000 0.529 44 L N 2.426 123.593 121.223 -0.094 0.000 2.360 44 L HA 0.282 4.589 4.340 -0.055 0.000 0.276 44 L C 0.383 177.266 176.870 0.022 0.000 1.121 44 L CA -0.196 54.636 54.840 -0.013 0.000 0.845 44 L CB 0.684 42.727 42.059 -0.027 0.000 1.143 44 L HN 0.173 nan 8.230 nan 0.000 0.452 45 K N 4.912 125.348 120.400 0.060 0.000 2.098 45 K HA 0.387 4.674 4.320 -0.055 0.000 0.257 45 K C -2.240 174.427 176.600 0.112 0.000 0.999 45 K CA -1.639 54.681 56.287 0.055 0.000 0.924 45 K CB 0.533 33.048 32.500 0.024 0.000 1.028 45 K HN 0.350 nan 8.250 nan 0.000 0.466 46 P HA 0.028 nan 4.420 nan 0.000 0.272 46 P C -0.335 176.997 177.300 0.052 0.000 1.223 46 P CA -0.044 63.120 63.100 0.108 0.000 0.784 46 P CB 0.578 32.307 31.700 0.049 0.000 0.923 47 L N 1.173 122.418 121.223 0.038 0.000 2.467 47 L HA 0.150 4.458 4.340 -0.055 0.000 0.270 47 L C 1.127 177.929 176.870 -0.114 0.000 1.205 47 L CA 0.400 55.169 54.840 -0.118 0.000 0.828 47 L CB 0.369 42.309 42.059 -0.198 0.000 1.101 47 L HN 0.440 nan 8.230 nan 0.000 0.479 48 S N 1.730 117.336 115.700 -0.157 0.000 2.733 48 S HA 0.474 4.911 4.470 -0.055 0.000 0.307 48 S C -0.815 173.656 174.600 -0.215 0.000 1.127 48 S CA -0.628 57.484 58.200 -0.146 0.000 1.097 48 S CB 0.808 63.944 63.200 -0.107 0.000 1.003 48 S HN 0.264 nan 8.310 nan 0.000 0.477 49 V N 5.026 124.780 119.914 -0.266 0.000 2.293 49 V HA 0.436 4.523 4.120 -0.055 0.000 0.275 49 V C -0.144 175.715 176.094 -0.391 0.000 1.021 49 V CA -0.620 61.410 62.300 -0.450 0.000 0.815 49 V CB 1.151 32.628 31.823 -0.577 0.000 1.025 49 V HN 0.844 nan 8.190 nan 0.000 0.448 50 S N 5.134 120.670 115.700 -0.274 0.000 2.512 50 S HA 0.459 4.897 4.470 -0.055 0.000 0.291 50 S C -0.262 174.384 174.600 0.076 0.000 1.151 50 S CA -0.402 57.740 58.200 -0.097 0.000 1.120 50 S CB 0.123 63.299 63.200 -0.040 0.000 1.029 50 S HN 0.635 nan 8.310 nan 0.000 0.485 51 Y N 1.803 122.088 120.300 -0.024 0.000 2.636 51 Y HA 0.137 4.655 4.550 -0.052 0.000 0.260 51 Y C 1.650 177.548 175.900 -0.003 0.000 1.177 51 Y CA -1.717 56.371 58.100 -0.020 0.000 1.209 51 Y CB -0.341 38.101 38.460 -0.030 0.000 1.166 51 Y HN 0.596 nan 8.280 nan 0.000 0.531 52 D N -0.794 119.688 120.400 0.137 0.000 2.178 52 D HA -0.158 4.449 4.640 -0.055 0.000 0.201 52 D C 0.809 177.155 176.300 0.077 0.000 0.980 52 D CA 1.018 55.067 54.000 0.082 0.000 0.842 52 D CB 0.125 40.951 40.800 0.044 0.000 0.948 52 D HN 0.251 nan 8.370 nan 0.000 0.472 53 Q N 0.408 120.259 119.800 0.084 0.000 2.204 53 Q HA 0.345 4.652 4.340 -0.055 0.000 0.209 53 Q C 0.129 176.188 176.000 0.099 0.000 0.861 53 Q CA -0.256 55.592 55.803 0.075 0.000 0.971 53 Q CB 0.858 29.631 28.738 0.059 0.000 1.095 53 Q HN 0.302 nan 8.270 nan 0.000 0.486 54 A N 1.169 124.061 122.820 0.120 0.000 2.546 54 A HA 0.215 4.503 4.320 -0.055 0.000 0.243 54 A C 0.079 177.814 177.584 0.253 0.000 1.063 54 A CA 0.536 52.676 52.037 0.173 0.000 0.757 54 A CB 0.173 19.238 19.000 0.107 0.000 0.991 54 A HN 0.088 nan 8.150 nan 0.000 0.503 55 T N 2.855 117.602 114.554 0.323 0.000 2.977 55 T HA 0.426 4.743 4.350 -0.055 0.000 0.346 55 T C 0.278 175.052 174.700 0.124 0.000 1.140 55 T CA -0.082 62.135 62.100 0.195 0.000 1.040 55 T CB 0.383 69.324 68.868 0.122 0.000 1.046 55 T HN 0.904 nan 8.240 nan 0.000 0.494 56 S N 3.229 118.864 115.700 -0.109 0.000 2.580 56 S HA 0.513 4.950 4.470 -0.055 0.000 0.274 56 S C 0.859 175.305 174.600 -0.257 0.000 1.329 56 S CA -0.808 57.022 58.200 -0.617 0.000 1.036 56 S CB 0.915 63.780 63.200 -0.559 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.515 57 L N 0.759 121.840 121.223 -0.237 0.000 2.588 57 L HA 0.411 4.718 4.340 -0.055 0.000 0.194 57 L C 0.991 177.841 176.870 -0.032 0.000 1.070 57 L CA -0.154 54.632 54.840 -0.089 0.000 0.852 57 L CB 0.001 42.028 42.059 -0.053 0.000 1.199 57 L HN 0.874 nan 8.230 nan 0.000 0.486 58 R N -0.257 120.219 120.500 -0.040 0.000 2.747 58 R HA 0.603 4.910 4.340 -0.055 0.000 0.272 58 R C -1.611 174.653 176.300 -0.061 0.000 1.032 58 R CA -0.735 55.372 56.100 0.012 0.000 0.896 58 R CB 2.078 32.372 30.300 -0.009 0.000 1.253 58 R HN -0.032 nan 8.270 nan 0.000 0.461 59 I N 2.197 122.702 120.570 -0.109 0.000 2.545 59 I HA 0.571 4.708 4.170 -0.055 0.000 0.292 59 I C -1.467 174.570 176.117 -0.134 0.000 1.040 59 I CA -1.307 59.852 61.300 -0.236 0.000 1.068 59 I CB 1.883 39.539 38.000 -0.572 0.000 1.251 59 I HN 0.733 nan 8.210 nan 0.000 0.424 60 L N 5.568 126.748 121.223 -0.071 0.000 2.434 60 L HA 0.650 4.957 4.340 -0.055 0.000 0.260 60 L C -1.668 175.222 176.870 0.033 0.000 0.983 60 L CA -0.766 54.057 54.840 -0.029 0.000 0.820 60 L CB 2.002 44.051 42.059 -0.018 0.000 1.361 60 L HN 0.541 nan 8.230 nan 0.000 0.410 61 N N 2.216 120.929 118.700 0.022 0.000 2.426 61 N HA 0.208 4.915 4.740 -0.055 0.000 0.257 61 N C -0.462 175.070 175.510 0.036 0.000 1.002 61 N CA -0.352 52.736 53.050 0.063 0.000 0.942 61 N CB 0.908 39.410 38.487 0.027 0.000 1.112 61 N HN 0.880 nan 8.380 nan 0.000 0.499 62 N N 2.896 121.629 118.700 0.056 0.000 2.238 62 N HA 0.200 4.908 4.740 -0.055 0.000 0.222 62 N C 0.525 175.970 175.510 -0.109 0.000 1.133 62 N CA 0.018 53.075 53.050 0.012 0.000 0.854 62 N CB -0.110 38.423 38.487 0.077 0.000 1.041 62 N HN 0.640 nan 8.380 nan 0.000 0.510 63 G N 0.249 108.990 108.800 -0.098 0.000 2.755 63 G HA2 -0.197 3.731 3.960 -0.055 0.000 0.686 63 G HA3 -0.197 3.731 3.960 -0.055 0.000 0.686 63 G C -0.091 174.664 174.900 -0.243 0.000 1.427 63 G CA 0.269 45.225 45.100 -0.241 0.000 0.873 63 G HN 0.685 nan 8.290 nan 0.000 0.580 64 H N -1.555 117.704 119.070 0.316 0.000 4.905 64 H HA -0.075 4.483 4.556 0.005 0.000 0.065 64 H C 1.190 176.695 175.328 0.296 0.000 0.584 64 H CA 3.158 59.428 56.048 0.369 0.000 0.984 64 H CB -1.518 28.360 29.762 0.193 0.000 0.446 64 H HN 2.418 nan 8.280 nan 0.000 0.786 65 A N 0.267 123.259 122.820 0.286 0.000 2.483 65 A HA 0.562 4.849 4.320 -0.055 0.000 0.306 65 A C -1.722 176.020 177.584 0.264 0.000 1.137 65 A CA -0.361 51.794 52.037 0.196 0.000 0.626 65 A CB 0.469 19.493 19.000 0.040 0.000 1.352 65 A HN 0.612 nan 8.150 nan 0.000 0.508 66 F N 0.312 120.387 119.950 0.208 0.000 2.482 66 F HA 0.757 5.240 4.527 -0.075 0.000 0.331 66 F C -0.553 175.291 175.800 0.073 0.000 1.115 66 F CA -0.771 57.271 58.000 0.071 0.000 0.955 66 F CB 1.185 40.158 39.000 -0.044 0.000 1.136 66 F HN 0.494 nan 8.300 nan 0.000 0.452 67 N N 2.379 121.150 118.700 0.118 0.000 2.405 67 N HA 0.603 5.310 4.740 -0.055 0.000 0.299 67 N C -1.614 173.821 175.510 -0.124 0.000 1.075 67 N CA -1.072 51.979 53.050 0.002 0.000 0.884 67 N CB 2.700 41.203 38.487 0.025 0.000 1.194 67 N HN 0.434 nan 8.380 nan 0.000 0.491 68 V N 2.072 121.760 119.914 -0.377 0.000 2.370 68 V HA 0.208 4.295 4.120 -0.055 0.000 0.283 68 V C -0.177 175.724 176.094 -0.322 0.000 1.023 68 V CA -0.504 61.479 62.300 -0.527 0.000 0.857 68 V CB 1.116 32.288 31.823 -1.086 0.000 0.985 68 V HN 0.670 nan 8.190 nan 0.000 0.443 69 E N 3.989 124.056 120.200 -0.223 0.000 2.242 69 E HA 0.631 4.948 4.350 -0.055 0.000 0.275 69 E C -1.398 175.077 176.600 -0.208 0.000 1.002 69 E CA -0.378 55.981 56.400 -0.068 0.000 0.841 69 E CB 1.838 31.525 29.700 -0.022 0.000 1.109 69 E HN 0.478 nan 8.360 nan 0.000 0.394 70 F N 0.439 120.403 119.950 0.023 0.000 2.579 70 F HA 0.178 4.673 4.527 -0.054 0.000 0.324 70 F C 0.088 175.926 175.800 0.063 0.000 1.058 70 F CA -1.092 56.935 58.000 0.045 0.000 0.944 70 F CB 1.407 40.425 39.000 0.030 0.000 1.245 70 F HN 0.313 nan 8.300 nan 0.000 0.477 71 D N 1.424 121.964 120.400 0.234 0.000 2.338 71 D HA 0.095 4.702 4.640 -0.055 0.000 0.255 71 D C -0.119 176.300 176.300 0.198 0.000 1.237 71 D CA -0.161 53.942 54.000 0.172 0.000 0.883 71 D CB 0.378 41.250 40.800 0.121 0.000 1.087 71 D HN 0.500 nan 8.370 nan 0.000 0.485 72 D N 1.261 121.792 120.400 0.219 0.000 2.643 72 D HA -0.037 4.570 4.640 -0.055 0.000 0.244 72 D C 0.868 177.313 176.300 0.241 0.000 1.257 72 D CA -0.222 53.922 54.000 0.241 0.000 0.831 72 D CB -0.299 40.746 40.800 0.407 0.000 1.043 72 D HN 0.212 nan 8.370 nan 0.000 0.488 73 S N -1.002 114.801 115.700 0.171 0.000 2.481 73 S HA -0.019 4.418 4.470 -0.055 0.000 0.231 73 S C 0.774 175.442 174.600 0.112 0.000 0.996 73 S CA 0.269 58.557 58.200 0.147 0.000 0.942 73 S CB -0.090 63.173 63.200 0.104 0.000 0.768 73 S HN 0.324 nan 8.310 nan 0.000 0.520 74 Q N -0.172 119.678 119.800 0.084 0.000 2.553 74 Q HA 0.367 4.674 4.340 -0.055 0.000 0.293 74 Q C -1.758 174.249 176.000 0.012 0.000 1.038 74 Q CA -0.942 54.887 55.803 0.043 0.000 0.777 74 Q CB 1.085 29.847 28.738 0.040 0.000 1.487 74 Q HN -0.001 nan 8.270 nan 0.000 0.426 75 D N 1.492 121.883 120.400 -0.015 0.000 2.745 75 D HA 0.033 4.641 4.640 -0.055 0.000 0.229 75 D C 0.236 176.537 176.300 0.002 0.000 1.088 75 D CA 0.545 54.523 54.000 -0.036 0.000 1.054 75 D CB 0.265 41.036 40.800 -0.049 0.000 1.132 75 D HN 0.296 nan 8.370 nan 0.000 0.464 76 K N 0.226 120.641 120.400 0.024 0.000 2.044 76 K HA 0.126 4.414 4.320 -0.055 0.000 0.204 76 K C 0.783 177.424 176.600 0.068 0.000 1.045 76 K CA 0.553 56.871 56.287 0.051 0.000 0.951 76 K CB 0.410 32.955 32.500 0.075 0.000 0.738 76 K HN 0.120 nan 8.250 nan 0.000 0.443 77 A N 1.773 124.631 122.820 0.063 0.000 2.310 77 A HA 0.495 4.783 4.320 -0.055 0.000 0.304 77 A C -0.481 177.201 177.584 0.163 0.000 1.231 77 A CA -0.684 51.429 52.037 0.127 0.000 0.799 77 A CB 0.740 19.686 19.000 -0.089 0.000 1.162 77 A HN 0.059 nan 8.150 nan 0.000 0.486 78 V N 0.384 120.419 119.914 0.202 0.000 3.102 78 V HA 0.923 5.011 4.120 -0.055 0.000 0.312 78 V C -1.077 175.052 176.094 0.058 0.000 1.135 78 V CA -1.041 61.336 62.300 0.127 0.000 1.022 78 V CB 1.765 33.594 31.823 0.009 0.000 1.056 78 V HN 0.983 nan 8.190 nan 0.000 0.436 79 L N 1.816 123.012 121.223 -0.046 0.000 2.410 79 L HA 0.872 5.180 4.340 -0.055 0.000 0.270 79 L C -0.456 176.323 176.870 -0.153 0.000 0.983 79 L CA 0.008 54.705 54.840 -0.238 0.000 0.822 79 L CB 1.650 43.346 42.059 -0.606 0.000 1.285 79 L HN 0.980 nan 8.230 nan 0.000 0.409 80 K N 2.525 122.830 120.400 -0.157 0.000 2.430 80 K HA 0.946 5.234 4.320 -0.055 0.000 0.268 80 K C -0.318 176.201 176.600 -0.135 0.000 1.043 80 K CA -0.532 55.698 56.287 -0.094 0.000 0.899 80 K CB 1.528 33.992 32.500 -0.060 0.000 1.472 80 K HN 0.936 nan 8.250 nan 0.000 0.451 81 G N -0.272 108.473 108.800 -0.092 0.000 2.632 81 G HA2 0.172 4.099 3.960 -0.055 0.000 0.224 81 G HA3 0.172 4.099 3.960 -0.055 0.000 0.224 81 G C 0.488 175.317 174.900 -0.119 0.000 1.341 81 G CA -0.098 44.951 45.100 -0.086 0.000 0.880 81 G HN 1.371 nan 8.290 nan 0.000 0.566 82 G N -0.811 107.945 108.800 -0.073 0.000 2.583 82 G HA2 -0.034 3.893 3.960 -0.055 0.000 0.292 82 G HA3 -0.034 3.893 3.960 -0.055 0.000 0.292 82 G C -0.421 174.474 174.900 -0.008 0.000 1.203 82 G CA 1.610 46.674 45.100 -0.060 0.000 0.987 82 G HN 1.624 nan 8.290 nan 0.000 0.554 83 P HA 0.291 nan 4.420 nan 0.000 0.262 83 P C 0.658 177.930 177.300 -0.047 0.000 1.304 83 P CA 0.064 63.158 63.100 -0.009 0.000 0.859 83 P CB 0.026 31.736 31.700 0.016 0.000 1.310 84 L N 0.249 121.413 121.223 -0.098 0.000 2.395 84 L HA 0.373 4.680 4.340 -0.055 0.000 0.269 84 L C 0.561 177.458 176.870 0.044 0.000 1.133 84 L CA -0.016 54.788 54.840 -0.061 0.000 0.812 84 L CB 0.387 42.333 42.059 -0.189 0.000 1.125 84 L HN -0.167 nan 8.230 nan 0.000 0.452 85 D N 1.424 121.906 120.400 0.138 0.000 2.481 85 D HA 0.532 5.139 4.640 -0.055 0.000 0.246 85 D C 0.120 176.480 176.300 0.100 0.000 1.109 85 D CA 0.554 54.607 54.000 0.088 0.000 0.845 85 D CB 1.967 42.804 40.800 0.061 0.000 1.160 85 D HN 0.732 nan 8.370 nan 0.000 0.534 86 G N 2.275 111.091 108.800 0.027 0.000 2.685 86 G HA2 -0.155 3.772 3.960 -0.055 0.000 0.387 86 G HA3 -0.155 3.772 3.960 -0.055 0.000 0.387 86 G C -0.499 174.385 174.900 -0.027 0.000 1.324 86 G CA -0.752 44.312 45.100 -0.060 0.000 0.878 86 G HN 0.438 nan 8.290 nan 0.000 0.527 87 T N 0.809 115.273 114.554 -0.149 0.000 2.795 87 T HA 0.613 4.930 4.350 -0.055 0.000 0.282 87 T C -0.965 173.584 174.700 -0.251 0.000 0.980 87 T CA 0.140 62.170 62.100 -0.118 0.000 1.012 87 T CB 1.072 69.853 68.868 -0.146 0.000 0.936 87 T HN 0.487 nan 8.240 nan 0.000 0.457 88 Y N 1.806 121.990 120.300 -0.193 0.000 2.328 88 Y HA 0.452 4.969 4.550 -0.056 0.000 0.336 88 Y C 0.794 176.575 175.900 -0.200 0.000 0.960 88 Y CA -1.041 56.935 58.100 -0.208 0.000 1.134 88 Y CB 1.225 39.595 38.460 -0.151 0.000 1.166 88 Y HN 0.356 nan 8.280 nan 0.000 0.464 89 R N 2.548 122.851 120.500 -0.330 0.000 2.349 89 R HA 0.387 4.694 4.340 -0.055 0.000 0.299 89 R C -0.939 175.293 176.300 -0.114 0.000 1.027 89 R CA -1.145 54.776 56.100 -0.298 0.000 0.958 89 R CB 1.231 31.156 30.300 -0.626 0.000 1.047 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 L N 4.248 125.450 121.223 -0.034 0.000 2.410 90 L HA 0.119 4.426 4.340 -0.055 0.000 0.273 90 L C 0.536 177.359 176.870 -0.079 0.000 1.144 90 L CA 0.767 55.439 54.840 -0.280 0.000 0.863 90 L CB 0.557 42.306 42.059 -0.517 0.000 1.140 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 2.615 123.212 120.570 0.045 0.000 3.445 91 I HA 0.183 4.320 4.170 -0.055 0.000 0.288 91 I C -0.288 175.973 176.117 0.240 0.000 1.198 91 I CA 0.083 61.527 61.300 0.240 0.000 1.417 91 I CB 0.293 38.522 38.000 0.382 0.000 1.205 91 I HN 0.899 nan 8.210 nan 0.000 0.448 92 Q N 0.478 120.378 119.800 0.166 0.000 2.633 92 Q HA 0.382 4.689 4.340 -0.055 0.000 0.289 92 Q C -1.288 174.832 176.000 0.200 0.000 0.940 92 Q CA -0.807 55.127 55.803 0.218 0.000 0.785 92 Q CB 1.356 30.189 28.738 0.160 0.000 1.467 92 Q HN 0.160 nan 8.270 nan 0.000 0.401 93 F N -0.897 119.152 119.950 0.165 0.000 2.588 93 F HA 0.925 5.423 4.527 -0.049 0.000 0.314 93 F C -0.867 174.906 175.800 -0.045 0.000 1.069 93 F CA -0.594 57.395 58.000 -0.019 0.000 0.931 93 F CB 1.920 40.868 39.000 -0.087 0.000 1.260 93 F HN 0.873 nan 8.300 nan 0.000 0.465 94 H N -0.276 118.860 119.070 0.110 0.000 2.960 94 H HA 0.643 5.169 4.556 -0.050 0.000 0.323 94 H C -2.265 172.873 175.328 -0.316 0.000 1.326 94 H CA -1.164 54.804 56.048 -0.132 0.000 1.124 94 H CB 1.773 31.476 29.762 -0.099 0.000 1.853 94 H HN 0.666 nan 8.280 nan 0.000 0.536 95 F N -0.273 119.563 119.950 -0.191 0.000 2.611 95 F HA 0.492 4.982 4.527 -0.062 0.000 0.324 95 F C 0.085 175.886 175.800 0.001 0.000 1.061 95 F CA -0.654 57.332 58.000 -0.025 0.000 0.954 95 F CB 1.972 41.038 39.000 0.110 0.000 1.301 95 F HN 0.423 nan 8.300 nan 0.000 0.482 96 H N 0.126 119.512 119.070 0.526 0.000 2.667 96 H HA 0.349 4.875 4.556 -0.049 0.000 0.353 96 H C -1.515 174.129 175.328 0.527 0.000 1.072 96 H CA -0.897 55.339 56.048 0.313 0.000 1.214 96 H CB 2.113 32.024 29.762 0.249 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.677 123.220 121.300 0.405 0.000 3.018 97 W HA 0.704 5.320 4.660 -0.073 0.000 0.352 97 W C -0.814 175.915 176.519 0.349 0.000 1.230 97 W CA -1.305 56.245 57.345 0.341 0.000 1.162 97 W CB 0.557 30.248 29.460 0.385 0.000 1.483 97 W HN 0.689 nan 8.180 nan 0.000 0.584 98 G N -0.312 108.786 108.800 0.496 0.000 2.667 98 G HA2 0.436 4.363 3.960 -0.055 0.000 0.310 98 G HA3 0.436 4.363 3.960 -0.055 0.000 0.310 98 G C 0.145 175.281 174.900 0.393 0.000 1.259 98 G CA -0.444 44.899 45.100 0.405 0.000 1.019 98 G HN 0.904 nan 8.290 nan 0.000 0.496 99 S N -1.467 114.417 115.700 0.307 0.000 2.501 99 S HA 0.288 4.725 4.470 -0.055 0.000 0.220 99 S C 0.664 175.370 174.600 0.176 0.000 0.997 99 S CA 0.085 58.427 58.200 0.237 0.000 0.919 99 S CB -0.240 63.079 63.200 0.199 0.000 0.778 99 S HN 0.297 nan 8.310 nan 0.000 0.523 100 L N 0.895 122.215 121.223 0.162 0.000 2.371 100 L HA 0.481 4.788 4.340 -0.055 0.000 0.262 100 L C -0.077 176.845 176.870 0.086 0.000 1.006 100 L CA -0.899 54.003 54.840 0.104 0.000 0.818 100 L CB 1.690 43.800 42.059 0.086 0.000 1.354 100 L HN -0.172 nan 8.230 nan 0.000 0.415 101 D N 1.370 121.801 120.400 0.052 0.000 2.263 101 D HA -0.092 4.515 4.640 -0.055 0.000 0.208 101 D C 1.663 177.968 176.300 0.009 0.000 0.971 101 D CA 1.244 55.264 54.000 0.033 0.000 0.867 101 D CB 0.098 40.907 40.800 0.014 0.000 0.929 101 D HN 0.797 nan 8.370 nan 0.000 0.492 102 G N -0.171 108.625 108.800 -0.006 0.000 3.088 102 G HA2 0.037 3.964 3.960 -0.055 0.000 0.212 102 G HA3 0.037 3.964 3.960 -0.055 0.000 0.212 102 G C 0.303 175.152 174.900 -0.086 0.000 1.173 102 G CA -0.143 44.927 45.100 -0.050 0.000 0.779 102 G HN 0.343 nan 8.290 nan 0.000 0.540 103 Q N -3.050 116.707 119.800 -0.073 0.000 2.482 103 Q HA 0.614 4.922 4.340 -0.055 0.000 0.286 103 Q C 0.024 175.902 176.000 -0.204 0.000 1.007 103 Q CA -0.552 55.121 55.803 -0.215 0.000 0.801 103 Q CB 1.618 30.267 28.738 -0.148 0.000 1.455 103 Q HN 0.303 nan 8.270 nan 0.000 0.398 104 G N 0.697 109.167 108.800 -0.549 0.000 3.611 104 G HA2 -0.132 3.795 3.960 -0.055 0.000 0.217 104 G HA3 -0.132 3.795 3.960 -0.055 0.000 0.217 104 G C 0.046 174.815 174.900 -0.218 0.000 1.023 104 G CA 0.114 45.041 45.100 -0.288 0.000 0.887 104 G HN 1.074 nan 8.290 nan 0.000 0.420 105 S N 0.524 116.145 115.700 -0.133 0.000 2.593 105 S HA 0.576 5.013 4.470 -0.055 0.000 0.269 105 S C 0.806 175.395 174.600 -0.018 0.000 1.334 105 S CA 0.579 58.848 58.200 0.114 0.000 1.015 105 S CB 2.049 65.480 63.200 0.384 0.000 0.912 105 S HN 0.363 nan 8.310 nan 0.000 0.541 106 E N 0.542 120.820 120.200 0.130 0.000 2.079 106 E HA 0.041 4.359 4.350 -0.055 0.000 0.191 106 E C -0.094 176.483 176.600 -0.038 0.000 0.961 106 E CA 0.467 56.894 56.400 0.045 0.000 0.823 106 E CB -0.131 29.540 29.700 -0.048 0.000 0.789 106 E HN 0.765 nan 8.360 nan 0.000 0.459 107 H N 0.627 119.803 119.070 0.176 0.000 2.551 107 H HA 0.162 4.686 4.556 -0.055 0.000 0.358 107 H C -0.050 175.432 175.328 0.256 0.000 1.151 107 H CA 0.360 56.522 56.048 0.189 0.000 1.374 107 H CB 1.066 30.985 29.762 0.262 0.000 1.473 107 H HN -0.002 nan 8.280 nan 0.000 0.574 108 T N -0.747 113.924 114.554 0.195 0.000 2.907 108 T HA 0.575 4.893 4.350 -0.055 0.000 0.292 108 T C -0.864 173.809 174.700 -0.044 0.000 1.043 108 T CA -1.015 61.097 62.100 0.019 0.000 1.003 108 T CB 1.245 70.079 68.868 -0.055 0.000 1.084 108 T HN 0.264 nan 8.240 nan 0.000 0.483 109 V N 2.592 122.428 119.914 -0.130 0.000 2.350 109 V HA 0.351 4.438 4.120 -0.055 0.000 0.285 109 V C -0.362 175.653 176.094 -0.131 0.000 1.014 109 V CA -0.575 61.628 62.300 -0.163 0.000 0.831 109 V CB 0.714 32.480 31.823 -0.095 0.000 1.000 109 V HN 1.118 nan 8.190 nan 0.000 0.433 110 D N 4.839 125.162 120.400 -0.127 0.000 2.708 110 D HA -0.177 4.430 4.640 -0.055 0.000 0.236 110 D C 1.054 177.309 176.300 -0.075 0.000 1.146 110 D CA 0.924 54.880 54.000 -0.074 0.000 0.662 110 D CB -0.450 40.331 40.800 -0.032 0.000 1.059 110 D HN 0.838 nan 8.370 nan 0.000 0.428 111 K N -2.726 117.621 120.400 -0.089 0.000 3.547 111 K HA -0.266 4.021 4.320 -0.055 0.000 0.309 111 K C 0.567 177.095 176.600 -0.119 0.000 1.324 111 K CA 1.375 57.610 56.287 -0.087 0.000 0.988 111 K CB -1.324 31.138 32.500 -0.064 0.000 1.261 111 K HN 0.590 nan 8.250 nan 0.000 0.444 112 K N 2.447 122.752 120.400 -0.159 0.000 2.297 112 K HA 0.155 4.442 4.320 -0.055 0.000 0.286 112 K C -0.395 176.021 176.600 -0.307 0.000 1.053 112 K CA -0.045 56.093 56.287 -0.248 0.000 0.940 112 K CB 0.584 32.898 32.500 -0.309 0.000 1.019 112 K HN -0.025 nan 8.250 nan 0.000 0.475 113 K N 3.318 123.535 120.400 -0.304 0.000 2.130 113 K HA 0.209 4.496 4.320 -0.055 0.000 0.268 113 K C -0.864 175.533 176.600 -0.339 0.000 0.983 113 K CA -0.630 55.497 56.287 -0.266 0.000 0.893 113 K CB 0.940 33.277 32.500 -0.272 0.000 1.066 113 K HN 0.408 nan 8.250 nan 0.000 0.450 114 Y N -0.345 119.860 120.300 -0.159 0.000 2.545 114 Y HA 0.230 4.747 4.550 -0.055 0.000 0.324 114 Y C 1.340 177.230 175.900 -0.016 0.000 1.220 114 Y CA -0.307 57.751 58.100 -0.070 0.000 1.290 114 Y CB 1.203 39.663 38.460 -0.000 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.726 123.679 122.820 0.222 0.000 1.969 115 A HA 0.335 4.622 4.320 -0.055 0.000 0.218 115 A C 0.774 178.498 177.584 0.235 0.000 1.169 115 A CA 1.751 53.883 52.037 0.159 0.000 0.635 115 A CB -0.561 18.511 19.000 0.120 0.000 0.810 115 A HN 0.755 nan 8.150 nan 0.000 0.445 116 A N -1.871 121.138 122.820 0.315 0.000 2.564 116 A HA 0.666 4.953 4.320 -0.055 0.000 0.291 116 A C -1.062 176.776 177.584 0.423 0.000 1.102 116 A CA -0.176 52.113 52.037 0.420 0.000 0.660 116 A CB 0.693 19.997 19.000 0.506 0.000 1.283 116 A HN 0.224 nan 8.150 nan 0.000 0.430 117 E N -0.089 120.369 120.200 0.430 0.000 2.278 117 E HA 0.502 4.820 4.350 -0.055 0.000 0.272 117 E C -2.021 174.638 176.600 0.098 0.000 0.890 117 E CA -0.633 55.915 56.400 0.248 0.000 0.770 117 E CB 1.747 31.558 29.700 0.184 0.000 1.212 117 E HN 0.758 nan 8.360 nan 0.000 0.415 118 L N 4.710 125.915 121.223 -0.030 0.000 2.289 118 L HA 0.419 4.727 4.340 -0.055 0.000 0.285 118 L C -1.452 175.290 176.870 -0.213 0.000 1.049 118 L CA -0.023 54.599 54.840 -0.365 0.000 0.804 118 L CB 0.862 42.703 42.059 -0.364 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.583 124.455 119.070 -0.331 0.000 2.587 119 H HA 0.462 4.984 4.556 -0.056 0.000 0.325 119 H C -1.014 174.175 175.328 -0.231 0.000 1.012 119 H CA -0.823 55.098 56.048 -0.212 0.000 1.213 119 H CB 1.391 31.023 29.762 -0.218 0.000 1.431 119 H HN 0.507 nan 8.280 nan 0.000 0.492 120 L N 4.746 125.995 121.223 0.043 0.000 2.264 120 L HA 0.262 4.570 4.340 -0.055 0.000 0.287 120 L C -0.471 176.377 176.870 -0.036 0.000 1.039 120 L CA -0.740 54.105 54.840 0.008 0.000 0.829 120 L CB 1.025 43.135 42.059 0.085 0.000 1.211 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 V N 2.696 122.563 119.914 -0.079 0.000 2.432 121 V HA 0.312 4.399 4.120 -0.055 0.000 0.275 121 V C -0.353 175.664 176.094 -0.130 0.000 1.043 121 V CA -0.567 61.722 62.300 -0.019 0.000 0.925 121 V CB 0.644 32.532 31.823 0.108 0.000 0.985 121 V HN 0.609 nan 8.190 nan 0.000 0.466 122 H N 3.401 122.517 119.070 0.076 0.000 2.747 122 H HA 0.667 5.192 4.556 -0.052 0.000 0.371 122 H C -0.699 174.808 175.328 0.298 0.000 1.161 122 H CA -0.700 55.426 56.048 0.132 0.000 1.167 122 H CB 1.670 31.474 29.762 0.070 0.000 1.732 122 H HN 0.793 nan 8.280 nan 0.000 0.544 123 W N 1.103 122.576 121.300 0.289 0.000 2.736 123 W HA 0.427 5.054 4.660 -0.055 0.000 0.335 123 W C -0.774 175.774 176.519 0.048 0.000 1.059 123 W CA -0.914 56.556 57.345 0.209 0.000 1.226 123 W CB 0.991 30.517 29.460 0.109 0.000 1.416 123 W HN 0.449 nan 8.180 nan 0.000 0.505 124 N N 3.209 121.928 118.700 0.030 0.000 2.434 124 N HA -0.013 4.694 4.740 -0.055 0.000 0.268 124 N C 0.648 176.052 175.510 -0.177 0.000 1.256 124 N CA 0.654 53.353 53.050 -0.584 0.000 0.914 124 N CB 0.937 39.174 38.487 -0.416 0.000 1.088 124 N HN 0.537 nan 8.380 nan 0.000 0.478 128 Y N 1.599 121.961 120.300 0.103 0.000 2.466 128 Y HA 0.341 4.858 4.550 -0.054 0.000 0.272 128 Y C 1.870 177.843 175.900 0.120 0.000 1.169 128 Y CA 0.741 58.903 58.100 0.103 0.000 1.285 128 Y CB 0.978 39.491 38.460 0.090 0.000 1.078 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.714 109.703 108.800 0.316 0.000 2.779 129 G HA2 -0.363 3.565 3.960 -0.055 0.000 0.230 129 G HA3 -0.363 3.565 3.960 -0.055 0.000 0.230 129 G C -0.062 174.931 174.900 0.154 0.000 1.243 129 G CA 0.753 45.999 45.100 0.243 0.000 0.769 129 G HN 0.523 nan 8.290 nan 0.000 0.516 130 D N -1.802 118.520 120.400 -0.130 0.000 2.609 130 D HA 0.568 5.175 4.640 -0.055 0.000 0.239 130 D C 0.931 176.737 176.300 -0.823 0.000 1.229 130 D CA -0.065 53.566 54.000 -0.614 0.000 0.808 130 D CB 1.104 41.727 40.800 -0.295 0.000 1.448 130 D HN 0.465 nan 8.370 nan 0.000 0.433 131 V N 1.356 120.572 119.914 -1.163 0.000 2.392 131 V HA -0.078 4.009 4.120 -0.055 0.000 0.249 131 V C 2.463 178.341 176.094 -0.359 0.000 1.059 131 V CA 2.277 64.095 62.300 -0.804 0.000 1.051 131 V CB -1.120 30.290 31.823 -0.689 0.000 0.658 131 V HN 0.837 nan 8.190 nan 0.000 0.455 132 G N 0.128 108.754 108.800 -0.290 0.000 2.442 132 G HA2 -0.219 3.709 3.960 -0.055 0.000 0.219 132 G HA3 -0.219 3.709 3.960 -0.055 0.000 0.219 132 G C 1.664 176.478 174.900 -0.144 0.000 1.141 132 G CA 0.684 45.681 45.100 -0.172 0.000 0.763 132 G HN 0.422 nan 8.290 nan 0.000 0.554 133 K N 0.884 121.198 120.400 -0.143 0.000 2.076 133 K HA 0.176 4.463 4.320 -0.055 0.000 0.204 133 K C 2.894 179.372 176.600 -0.202 0.000 1.051 133 K CA 1.005 57.223 56.287 -0.115 0.000 0.949 133 K CB -0.873 31.614 32.500 -0.021 0.000 0.726 133 K HN 0.236 nan 8.250 nan 0.000 0.443 134 A N 1.904 124.635 122.820 -0.148 0.000 1.917 134 A HA -0.161 4.126 4.320 -0.055 0.000 0.219 134 A C 2.373 179.850 177.584 -0.180 0.000 1.182 134 A CA 2.249 54.191 52.037 -0.158 0.000 0.633 134 A CB -1.000 18.096 19.000 0.161 0.000 0.819 134 A HN 0.169 nan 8.150 nan 0.000 0.448 135 V N -2.507 117.332 119.914 -0.125 0.000 2.720 135 V HA -0.227 3.860 4.120 -0.055 0.000 0.256 135 V C 1.666 177.692 176.094 -0.113 0.000 1.082 135 V CA 2.052 64.295 62.300 -0.094 0.000 1.101 135 V CB -1.154 30.623 31.823 -0.077 0.000 0.693 135 V HN 0.652 nan 8.190 nan 0.000 0.479 136 Q N 0.216 119.922 119.800 -0.157 0.000 2.365 136 Q HA 0.184 4.491 4.340 -0.055 0.000 0.203 136 Q C 0.009 175.899 176.000 -0.184 0.000 0.929 136 Q CA 0.145 55.863 55.803 -0.142 0.000 0.948 136 Q CB 0.176 28.837 28.738 -0.128 0.000 1.043 136 Q HN 0.668 nan 8.270 nan 0.000 0.505 137 Q N 0.182 119.828 119.800 -0.256 0.000 2.377 137 Q HA 0.211 4.518 4.340 -0.055 0.000 0.271 137 Q C -1.950 173.988 176.000 -0.105 0.000 1.077 137 Q CA -2.212 53.433 55.803 -0.263 0.000 0.820 137 Q CB 1.364 29.709 28.738 -0.654 0.000 1.347 137 Q HN -0.096 nan 8.270 nan 0.000 0.444 138 P HA -0.126 nan 4.420 nan 0.000 0.225 138 P C 0.055 177.388 177.300 0.055 0.000 1.148 138 P CA 1.293 64.405 63.100 0.020 0.000 0.779 138 P CB 0.425 32.147 31.700 0.036 0.000 0.780 139 D N -1.693 118.768 120.400 0.101 0.000 2.720 139 D HA 0.138 4.746 4.640 -0.055 0.000 0.285 139 D C 1.519 177.998 176.300 0.299 0.000 1.359 139 D CA -0.472 53.641 54.000 0.189 0.000 0.818 139 D CB -0.870 40.060 40.800 0.217 0.000 1.108 139 D HN -0.003 nan 8.370 nan 0.000 0.474 140 G N 0.370 109.270 108.800 0.167 0.000 2.403 140 G HA2 0.089 4.017 3.960 -0.055 0.000 0.216 140 G HA3 0.089 4.017 3.960 -0.055 0.000 0.216 140 G C 0.675 175.770 174.900 0.325 0.000 1.154 140 G CA 0.393 45.606 45.100 0.188 0.000 0.784 140 G HN 0.289 nan 8.290 nan 0.000 0.538 141 L N -0.342 121.025 121.223 0.240 0.000 2.323 141 L HA 0.749 5.056 4.340 -0.055 0.000 0.265 141 L C -0.604 176.282 176.870 0.026 0.000 1.012 141 L CA -1.136 53.834 54.840 0.216 0.000 0.820 141 L CB 2.448 44.539 42.059 0.054 0.000 1.334 141 L HN 0.048 nan 8.230 nan 0.000 0.427 142 A N 1.854 124.620 122.820 -0.090 0.000 2.385 142 A HA 0.728 5.016 4.320 -0.055 0.000 0.290 142 A C -1.169 176.238 177.584 -0.295 0.000 1.094 142 A CA -0.422 51.366 52.037 -0.416 0.000 0.729 142 A CB 1.513 19.996 19.000 -0.861 0.000 1.194 142 A HN 0.330 nan 8.150 nan 0.000 0.442 143 V N 3.132 122.724 119.914 -0.536 0.000 2.417 143 V HA 0.410 4.498 4.120 -0.055 0.000 0.291 143 V C -0.542 175.377 176.094 -0.292 0.000 1.024 143 V CA -0.562 61.446 62.300 -0.486 0.000 0.861 143 V CB 1.467 32.627 31.823 -1.105 0.000 0.985 143 V HN 0.794 nan 8.190 nan 0.000 0.436 144 L N 4.804 126.004 121.223 -0.038 0.000 2.260 144 L HA 0.747 5.054 4.340 -0.055 0.000 0.289 144 L C 0.638 177.585 176.870 0.127 0.000 1.057 144 L CA 0.441 55.293 54.840 0.021 0.000 0.811 144 L CB 0.790 42.888 42.059 0.065 0.000 1.184 144 L HN 0.751 nan 8.230 nan 0.000 0.429 145 G N 6.331 115.240 108.800 0.182 0.000 2.343 145 G HA2 0.629 4.556 3.960 -0.055 0.000 0.319 145 G HA3 0.629 4.556 3.960 -0.055 0.000 0.319 145 G C -0.847 174.005 174.900 -0.079 0.000 1.126 145 G CA -0.394 44.835 45.100 0.216 0.000 0.889 145 G HN 0.554 nan 8.290 nan 0.000 0.457 146 I N 1.675 122.172 120.570 -0.121 0.000 2.466 146 I HA 0.312 4.449 4.170 -0.055 0.000 0.289 146 I C -0.839 175.176 176.117 -0.170 0.000 1.026 146 I CA -0.687 60.515 61.300 -0.163 0.000 1.078 146 I CB 2.112 40.086 38.000 -0.043 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.896 125.813 119.950 -0.055 0.000 2.399 147 F HA 0.381 4.875 4.527 -0.055 0.000 0.342 147 F C -0.032 175.707 175.800 -0.102 0.000 1.106 147 F CA -0.392 57.492 58.000 -0.193 0.000 1.196 147 F CB 0.653 39.187 39.000 -0.777 0.000 1.163 147 F HN 0.157 nan 8.300 nan 0.000 0.547 148 L N 3.370 124.735 121.223 0.237 0.000 2.322 148 L HA 0.441 4.749 4.340 -0.055 0.000 0.281 148 L C -0.264 176.752 176.870 0.243 0.000 1.014 148 L CA -0.529 54.439 54.840 0.212 0.000 0.815 148 L CB 1.583 43.784 42.059 0.237 0.000 1.247 148 L HN 0.512 nan 8.230 nan 0.000 0.421 149 K N 2.114 122.636 120.400 0.203 0.000 2.259 149 K HA 0.655 4.943 4.320 -0.055 0.000 0.252 149 K C -1.196 175.468 176.600 0.108 0.000 0.936 149 K CA -0.726 55.695 56.287 0.223 0.000 0.810 149 K CB 1.821 34.471 32.500 0.249 0.000 1.143 149 K HN 0.316 nan 8.250 nan 0.000 0.427 150 V N 3.637 123.594 119.914 0.071 0.000 2.508 150 V HA 0.431 4.518 4.120 -0.055 0.000 0.281 150 V C 0.855 176.962 176.094 0.022 0.000 1.041 150 V CA 0.787 63.100 62.300 0.022 0.000 1.016 150 V CB 0.606 32.430 31.823 0.001 0.000 0.984 150 V HN 1.110 nan 8.190 nan 0.000 0.478 151 G N 3.754 112.561 108.800 0.010 0.000 2.927 151 G HA2 0.194 4.122 3.960 -0.055 0.000 0.111 151 G HA3 0.194 4.122 3.960 -0.055 0.000 0.111 151 G C -0.361 174.541 174.900 0.003 0.000 1.198 151 G CA -0.076 45.030 45.100 0.011 0.000 1.382 151 G HN 0.570 nan 8.290 nan 0.000 0.663 152 S N 0.995 116.701 115.700 0.010 0.000 2.584 152 S HA 0.628 5.066 4.470 -0.055 0.000 0.273 152 S C 0.628 175.232 174.600 0.006 0.000 1.311 152 S CA 0.196 58.400 58.200 0.007 0.000 1.034 152 S CB 1.386 64.593 63.200 0.012 0.000 0.939 152 S HN 1.296 nan 8.310 nan 0.000 0.513 153 A N 2.070 124.891 122.820 0.002 0.000 2.531 153 A HA 0.308 4.596 4.320 -0.055 0.000 0.236 153 A C 0.268 177.865 177.584 0.022 0.000 1.062 153 A CA -0.018 52.020 52.037 0.002 0.000 0.760 153 A CB -0.068 18.933 19.000 0.001 0.000 0.995 153 A HN 0.605 nan 8.150 nan 0.000 0.501 154 K N 3.130 123.549 120.400 0.033 0.000 2.281 154 K HA 0.454 4.741 4.320 -0.055 0.000 0.272 154 K C -2.248 174.400 176.600 0.080 0.000 1.048 154 K CA -2.148 54.176 56.287 0.062 0.000 0.898 154 K CB 1.138 33.690 32.500 0.086 0.000 1.128 154 K HN 0.296 nan 8.250 nan 0.000 0.460 155 P HA -0.112 nan 4.420 nan 0.000 0.215 155 P C 0.935 178.310 177.300 0.125 0.000 1.153 155 P CA 1.181 64.329 63.100 0.080 0.000 0.853 155 P CB 0.223 31.958 31.700 0.057 0.000 0.788 156 G N -0.561 108.319 108.800 0.134 0.000 2.498 156 G HA2 -0.213 3.715 3.960 -0.055 0.000 0.219 156 G HA3 -0.213 3.715 3.960 -0.055 0.000 0.219 156 G C 1.328 176.454 174.900 0.377 0.000 1.119 156 G CA 0.319 45.533 45.100 0.189 0.000 0.766 156 G HN 0.247 nan 8.290 nan 0.000 0.552 157 L N -0.374 121.036 121.223 0.311 0.000 2.477 157 L HA 0.301 4.608 4.340 -0.055 0.000 0.220 157 L C 2.502 179.539 176.870 0.278 0.000 1.106 157 L CA 1.010 56.059 54.840 0.349 0.000 0.851 157 L CB 0.012 42.219 42.059 0.246 0.000 0.994 157 L HN 0.179 nan 8.230 nan 0.000 0.462 158 Q N 0.212 120.141 119.800 0.215 0.000 2.135 158 Q HA -0.240 4.067 4.340 -0.055 0.000 0.204 158 Q C 2.121 178.232 176.000 0.185 0.000 0.981 158 Q CA 1.839 57.735 55.803 0.155 0.000 0.856 158 Q CB -0.082 28.723 28.738 0.111 0.000 0.902 158 Q HN 0.445 nan 8.270 nan 0.000 0.425 159 K N -1.073 119.503 120.400 0.292 0.000 2.097 159 K HA -0.106 4.181 4.320 -0.055 0.000 0.206 159 K C 1.923 178.722 176.600 0.332 0.000 1.049 159 K CA 1.393 57.880 56.287 0.333 0.000 0.933 159 K CB -0.056 32.731 32.500 0.478 0.000 0.717 159 K HN 0.094 nan 8.250 nan 0.000 0.442 160 V N 0.782 120.860 119.914 0.273 0.000 2.295 160 V HA -0.225 3.862 4.120 -0.055 0.000 0.246 160 V C 2.258 178.283 176.094 -0.115 0.000 1.049 160 V CA 1.490 63.790 62.300 0.001 0.000 1.024 160 V CB -0.339 31.537 31.823 0.088 0.000 0.648 160 V HN 0.082 nan 8.190 nan 0.000 0.447 161 V N 0.332 120.247 119.914 0.002 0.000 2.332 161 V HA -0.268 3.819 4.120 -0.055 0.000 0.248 161 V C 2.275 178.327 176.094 -0.069 0.000 1.055 161 V CA 2.207 64.483 62.300 -0.041 0.000 1.038 161 V CB -0.712 31.117 31.823 0.011 0.000 0.651 161 V HN 0.583 nan 8.190 nan 0.000 0.450 162 D N -0.580 119.815 120.400 -0.009 0.000 2.178 162 D HA -0.117 4.491 4.640 -0.055 0.000 0.201 162 D C 1.953 178.232 176.300 -0.034 0.000 0.980 162 D CA 1.184 55.182 54.000 -0.004 0.000 0.842 162 D CB -0.035 40.793 40.800 0.046 0.000 0.948 162 D HN 0.384 nan 8.370 nan 0.000 0.472 163 V N 0.690 120.566 119.914 -0.063 0.000 3.406 163 V HA -0.004 4.083 4.120 -0.055 0.000 0.263 163 V C 2.148 178.115 176.094 -0.212 0.000 1.172 163 V CA 0.300 62.538 62.300 -0.104 0.000 1.140 163 V CB -0.165 31.615 31.823 -0.072 0.000 0.784 163 V HN 0.132 nan 8.190 nan 0.000 0.467 164 L N -0.256 120.793 121.223 -0.290 0.000 2.129 164 L HA -0.201 4.106 4.340 -0.055 0.000 0.212 164 L C 2.270 179.012 176.870 -0.214 0.000 1.087 164 L CA 1.776 56.404 54.840 -0.353 0.000 0.757 164 L CB -0.734 41.078 42.059 -0.411 0.000 0.896 164 L HN 0.346 nan 8.230 nan 0.000 0.434 165 D N -0.147 120.166 120.400 -0.145 0.000 2.149 165 D HA -0.145 4.462 4.640 -0.055 0.000 0.198 165 D C 2.266 178.516 176.300 -0.084 0.000 0.990 165 D CA 1.766 55.709 54.000 -0.095 0.000 0.839 165 D CB -0.004 40.757 40.800 -0.066 0.000 0.948 165 D HN 0.397 nan 8.370 nan 0.000 0.460 166 S N 0.056 115.702 115.700 -0.090 0.000 2.562 166 S HA -0.006 4.431 4.470 -0.055 0.000 0.221 166 S C 1.522 176.073 174.600 -0.082 0.000 0.975 166 S CA -0.124 58.033 58.200 -0.072 0.000 0.918 166 S CB -0.392 62.775 63.200 -0.056 0.000 0.772 166 S HN 0.470 nan 8.310 nan 0.000 0.531 167 I N -2.508 117.994 120.570 -0.114 0.000 3.176 167 I HA 0.499 4.636 4.170 -0.055 0.000 0.339 167 I C 0.986 177.047 176.117 -0.094 0.000 1.505 167 I CA -0.747 60.490 61.300 -0.105 0.000 0.969 167 I CB 0.502 38.417 38.000 -0.141 0.000 1.636 167 I HN -0.088 nan 8.210 nan 0.000 0.523 168 K N 1.663 122.017 120.400 -0.076 0.000 2.063 168 K HA -0.063 4.224 4.320 -0.055 0.000 0.208 168 K C 0.832 177.413 176.600 -0.030 0.000 1.048 168 K CA 1.974 58.227 56.287 -0.058 0.000 0.928 168 K CB 0.065 32.538 32.500 -0.045 0.000 0.713 168 K HN 0.714 nan 8.250 nan 0.000 0.442 169 T N -1.413 113.126 114.554 -0.025 0.000 2.952 169 T HA 0.231 4.549 4.350 -0.055 0.000 0.286 169 T C -0.477 174.215 174.700 -0.014 0.000 1.024 169 T CA -1.083 61.011 62.100 -0.011 0.000 1.029 169 T CB 1.819 70.680 68.868 -0.011 0.000 1.094 169 T HN 0.052 nan 8.240 nan 0.000 0.515 170 K N 0.059 120.452 120.400 -0.011 0.000 2.511 170 K HA 0.286 4.573 4.320 -0.055 0.000 0.280 170 K C 1.421 177.997 176.600 -0.039 0.000 1.008 170 K CA 1.288 57.556 56.287 -0.031 0.000 1.050 170 K CB -0.591 31.876 32.500 -0.055 0.000 0.889 170 K HN 1.098 nan 8.250 nan 0.000 0.484 171 G N 3.041 111.818 108.800 -0.039 0.000 2.241 171 G HA2 -0.212 3.715 3.960 -0.055 0.000 0.244 171 G HA3 -0.212 3.715 3.960 -0.055 0.000 0.244 171 G C -0.226 174.655 174.900 -0.032 0.000 0.998 171 G CA -0.089 44.988 45.100 -0.038 0.000 0.621 171 G HN 0.556 nan 8.290 nan 0.000 0.519 172 K N 1.483 121.865 120.400 -0.031 0.000 2.295 172 K HA 0.570 4.858 4.320 -0.055 0.000 0.270 172 K C 0.485 177.061 176.600 -0.039 0.000 1.011 172 K CA 0.701 56.967 56.287 -0.035 0.000 0.953 172 K CB 1.431 33.907 32.500 -0.041 0.000 0.956 172 K HN 0.843 nan 8.250 nan 0.000 0.477 173 S N -0.516 115.160 115.700 -0.040 0.000 2.588 173 S HA 0.849 5.286 4.470 -0.055 0.000 0.275 173 S C -1.231 173.343 174.600 -0.042 0.000 1.130 173 S CA -1.019 57.154 58.200 -0.045 0.000 0.855 173 S CB 2.175 65.356 63.200 -0.032 0.000 1.116 173 S HN 0.639 nan 8.310 nan 0.000 0.472 174 A N 0.859 123.653 122.820 -0.044 0.000 2.539 174 A HA 0.709 4.997 4.320 -0.055 0.000 0.296 174 A C -1.380 176.219 177.584 0.025 0.000 1.073 174 A CA -0.830 51.198 52.037 -0.015 0.000 0.700 174 A CB 0.978 19.962 19.000 -0.026 0.000 1.296 174 A HN 0.795 nan 8.150 nan 0.000 0.405 175 D N 0.474 120.900 120.400 0.045 0.000 2.424 175 D HA 0.315 4.923 4.640 -0.055 0.000 0.244 175 D C -1.260 175.136 176.300 0.160 0.000 1.134 175 D CA 1.255 55.292 54.000 0.063 0.000 0.881 175 D CB 0.725 41.544 40.800 0.032 0.000 1.191 175 D HN 0.324 nan 8.370 nan 0.000 0.445 176 F N 2.011 121.914 119.950 -0.078 0.000 2.794 176 F HA 0.086 4.587 4.527 -0.043 0.000 0.353 176 F C -0.121 175.635 175.800 -0.074 0.000 1.371 176 F CA -0.571 57.379 58.000 -0.083 0.000 1.173 176 F CB 0.494 39.409 39.000 -0.141 0.000 1.693 176 F HN 0.072 nan 8.300 nan 0.000 0.606 177 T N -1.197 113.246 114.554 -0.186 0.000 2.927 177 T HA 0.372 4.689 4.350 -0.055 0.000 0.281 177 T C 0.410 174.987 174.700 -0.205 0.000 0.998 177 T CA -0.286 61.716 62.100 -0.163 0.000 1.019 177 T CB 1.336 70.156 68.868 -0.079 0.000 1.061 177 T HN 0.487 nan 8.240 nan 0.000 0.518 178 N N -1.416 117.218 118.700 -0.110 0.000 2.741 178 N HA -0.183 4.524 4.740 -0.055 0.000 0.250 178 N C -0.950 174.522 175.510 -0.064 0.000 1.115 178 N CA 0.529 53.537 53.050 -0.070 0.000 0.724 178 N CB -1.807 36.640 38.487 -0.067 0.000 1.090 178 N HN 0.656 nan 8.380 nan 0.000 0.558 179 F N 1.642 121.463 119.950 -0.215 0.000 2.410 179 F HA 0.342 4.841 4.527 -0.046 0.000 0.348 179 F C 0.304 176.180 175.800 0.127 0.000 1.106 179 F CA -1.008 56.927 58.000 -0.108 0.000 1.163 179 F CB 0.753 39.665 39.000 -0.146 0.000 1.129 179 F HN -0.036 nan 8.300 nan 0.000 0.516 180 D N 8.298 128.275 120.400 -0.705 0.000 2.359 180 D HA 0.304 4.911 4.640 -0.055 0.000 0.230 180 D C -1.983 173.984 176.300 -0.554 0.000 1.118 180 D CA -2.529 51.227 54.000 -0.405 0.000 0.844 180 D CB 1.808 42.452 40.800 -0.259 0.000 1.059 180 D HN 0.264 nan 8.370 nan 0.000 0.493 181 P HA -0.030 nan 4.420 nan 0.000 0.222 181 P C 1.076 178.432 177.300 0.093 0.000 1.147 181 P CA 0.684 63.838 63.100 0.091 0.000 0.790 181 P CB 0.278 31.911 31.700 -0.111 0.000 0.780 182 R N -0.612 119.949 120.500 0.102 0.000 2.200 182 R HA -0.025 4.282 4.340 -0.055 0.000 0.234 182 R C 2.324 178.643 176.300 0.031 0.000 1.127 182 R CA 1.276 57.438 56.100 0.104 0.000 0.989 182 R CB -1.117 29.226 30.300 0.072 0.000 0.869 182 R HN 0.242 nan 8.270 nan 0.000 0.459 183 G N 0.352 109.135 108.800 -0.027 0.000 2.679 183 G HA2 -0.115 3.813 3.960 -0.055 0.000 0.212 183 G HA3 -0.115 3.813 3.960 -0.055 0.000 0.212 183 G C 1.135 176.078 174.900 0.072 0.000 1.137 183 G CA 0.156 45.256 45.100 0.000 0.000 0.787 183 G HN 0.189 nan 8.290 nan 0.000 0.534 184 L N 0.148 121.423 121.223 0.087 0.000 2.667 184 L HA 0.394 4.701 4.340 -0.055 0.000 0.232 184 L C 0.379 177.286 176.870 0.061 0.000 1.138 184 L CA -0.245 54.654 54.840 0.099 0.000 0.921 184 L CB 0.074 42.168 42.059 0.059 0.000 1.180 184 L HN 0.054 nan 8.230 nan 0.000 0.487 185 L N 0.477 121.729 121.223 0.049 0.000 2.357 185 L HA 0.401 4.708 4.340 -0.055 0.000 0.273 185 L C -2.050 174.830 176.870 0.018 0.000 1.080 185 L CA -1.851 53.005 54.840 0.026 0.000 0.803 185 L CB 0.652 42.717 42.059 0.009 0.000 1.174 185 L HN -0.174 nan 8.230 nan 0.000 0.443 186 P HA 0.166 nan 4.420 nan 0.000 0.279 186 P C 0.055 177.347 177.300 -0.013 0.000 1.282 186 P CA -0.531 62.570 63.100 0.002 0.000 0.788 186 P CB 0.713 32.409 31.700 -0.006 0.000 1.139 187 E N -0.966 119.223 120.200 -0.018 0.000 2.072 187 E HA -0.043 4.274 4.350 -0.055 0.000 0.190 187 E C 0.646 177.222 176.600 -0.039 0.000 0.982 187 E CA 0.900 57.284 56.400 -0.026 0.000 0.803 187 E CB -0.112 29.573 29.700 -0.025 0.000 0.755 187 E HN 0.272 nan 8.360 nan 0.000 0.453 188 S N -0.055 115.613 115.700 -0.053 0.000 2.585 188 S HA 0.261 4.698 4.470 -0.055 0.000 0.277 188 S C 0.396 174.959 174.600 -0.061 0.000 1.241 188 S CA -0.563 57.594 58.200 -0.070 0.000 1.041 188 S CB 0.667 63.798 63.200 -0.114 0.000 0.987 188 S HN 0.146 nan 8.310 nan 0.000 0.512 189 L N 2.564 123.763 121.223 -0.041 0.000 2.910 189 L HA 0.321 4.629 4.340 -0.055 0.000 0.252 189 L C -0.266 176.655 176.870 0.086 0.000 1.195 189 L CA -0.324 54.520 54.840 0.006 0.000 1.003 189 L CB 0.009 42.070 42.059 0.004 0.000 1.328 189 L HN 0.525 nan 8.230 nan 0.000 0.540 190 D N 1.291 121.661 120.400 -0.049 0.000 2.423 190 D HA 0.228 4.835 4.640 -0.055 0.000 0.238 190 D C -0.413 175.851 176.300 -0.061 0.000 1.142 190 D CA 0.798 54.724 54.000 -0.124 0.000 0.884 190 D CB 0.655 41.185 40.800 -0.451 0.000 1.199 190 D HN 0.131 nan 8.370 nan 0.000 0.438 191 Y N -1.744 118.550 120.300 -0.010 0.000 2.670 191 Y HA 0.617 5.135 4.550 -0.054 0.000 0.334 191 Y C -1.480 174.434 175.900 0.024 0.000 1.185 191 Y CA -1.459 56.622 58.100 -0.033 0.000 1.053 191 Y CB 1.032 39.503 38.460 0.018 0.000 1.298 191 Y HN 0.239 nan 8.280 nan 0.000 0.459 192 W N 0.521 122.081 121.300 0.433 0.000 2.706 192 W HA 0.662 5.288 4.660 -0.056 0.000 0.346 192 W C -0.796 175.962 176.519 0.399 0.000 1.071 192 W CA -0.758 56.764 57.345 0.294 0.000 1.206 192 W CB 2.334 31.939 29.460 0.242 0.000 1.413 192 W HN 0.715 nan 8.180 nan 0.000 0.542 193 T N 2.022 116.917 114.554 0.569 0.000 2.923 193 T HA 0.647 4.965 4.350 -0.055 0.000 0.311 193 T C -1.817 173.134 174.700 0.418 0.000 1.183 193 T CA -0.240 62.116 62.100 0.427 0.000 1.020 193 T CB 1.379 70.442 68.868 0.325 0.000 1.165 193 T HN 0.331 nan 8.240 nan 0.000 0.482 194 Y N 1.780 122.207 120.300 0.212 0.000 2.604 194 Y HA 0.734 5.251 4.550 -0.055 0.000 0.331 194 Y C -3.280 172.745 175.900 0.208 0.000 1.158 194 Y CA -2.416 55.788 58.100 0.174 0.000 1.056 194 Y CB 0.668 39.215 38.460 0.145 0.000 1.330 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.482 nan 4.420 nan 0.000 0.282 195 P C -0.423 176.952 177.300 0.125 0.000 1.262 195 P CA 0.482 63.615 63.100 0.054 0.000 0.773 195 P CB 1.887 33.653 31.700 0.111 0.000 0.879 196 G N 1.786 110.653 108.800 0.112 0.000 3.039 196 G HA2 0.651 4.579 3.960 -0.055 0.000 0.202 196 G HA3 0.651 4.579 3.960 -0.055 0.000 0.202 196 G C -0.917 174.150 174.900 0.278 0.000 1.151 196 G CA -0.306 44.978 45.100 0.306 0.000 0.836 196 G HN 0.660 nan 8.290 nan 0.000 0.598 197 S N -1.517 114.426 115.700 0.405 0.000 2.720 197 S HA 0.703 5.140 4.470 -0.055 0.000 0.287 197 S C -0.666 174.148 174.600 0.356 0.000 1.168 197 S CA -0.771 57.590 58.200 0.269 0.000 0.832 197 S CB 0.954 64.260 63.200 0.178 0.000 1.166 197 S HN 0.619 nan 8.310 nan 0.000 0.493 198 L N 1.516 122.839 121.223 0.167 0.000 2.461 198 L HA 0.288 4.596 4.340 -0.055 0.000 0.272 198 L C 1.716 178.688 176.870 0.169 0.000 1.197 198 L CA 0.065 54.992 54.840 0.146 0.000 0.836 198 L CB 0.704 42.755 42.059 -0.014 0.000 1.105 198 L HN 1.095 nan 8.230 nan 0.000 0.477 199 T N -3.507 111.186 114.554 0.232 0.000 3.086 199 T HA 0.075 4.392 4.350 -0.055 0.000 0.250 199 T C 0.519 175.303 174.700 0.140 0.000 1.074 199 T CA 0.108 62.331 62.100 0.205 0.000 0.988 199 T CB -0.275 68.724 68.868 0.218 0.000 0.988 199 T HN 0.737 nan 8.240 nan 0.000 0.530 200 T N -1.152 113.312 114.554 -0.149 0.000 2.916 200 T HA 0.647 4.964 4.350 -0.055 0.000 0.292 200 T C -3.392 170.637 174.700 -1.118 0.000 1.055 200 T CA -2.457 59.177 62.100 -0.778 0.000 1.009 200 T CB 1.802 70.293 68.868 -0.627 0.000 1.118 200 T HN -0.240 nan 8.240 nan 0.000 0.497 201 P HA 0.139 nan 4.420 nan 0.000 0.266 201 P C -1.609 174.987 177.300 -1.174 0.000 1.193 201 P CA -1.062 60.876 63.100 -1.936 0.000 0.770 201 P CB 0.114 29.985 31.700 -3.047 0.000 0.836 202 P HA 0.031 nan 4.420 nan 0.000 0.247 202 P C 0.151 177.200 177.300 -0.418 0.000 1.225 202 P CA 0.370 63.070 63.100 -0.667 0.000 0.768 202 P CB -0.115 31.472 31.700 -0.188 0.000 1.020 203 L N -2.733 118.244 121.223 -0.409 0.000 3.843 203 L HA -0.204 4.104 4.340 -0.055 0.000 0.411 203 L C 0.349 177.184 176.870 -0.058 0.000 1.205 203 L CA 0.045 54.773 54.840 -0.186 0.000 0.945 203 L CB -2.341 39.633 42.059 -0.141 0.000 1.929 203 L HN 0.075 nan 8.230 nan 0.000 0.934 204 L N 0.695 121.880 121.223 -0.063 0.000 2.490 204 L HA 0.024 4.332 4.340 -0.055 0.000 0.274 204 L C 1.246 178.125 176.870 0.014 0.000 1.201 204 L CA 0.370 55.198 54.840 -0.020 0.000 0.869 204 L CB 0.206 42.243 42.059 -0.037 0.000 1.123 204 L HN 0.174 nan 8.230 nan 0.000 0.484 205 E N 2.607 122.824 120.200 0.029 0.000 2.110 205 E HA 0.074 4.391 4.350 -0.055 0.000 0.300 205 E C 0.196 176.815 176.600 0.031 0.000 1.278 205 E CA -0.247 56.184 56.400 0.053 0.000 1.365 205 E CB 0.045 29.782 29.700 0.062 0.000 1.283 205 E HN 0.716 nan 8.360 nan 0.000 0.490 206 C N -1.341 117.968 119.300 0.014 0.000 3.386 206 C HA 0.399 4.826 4.460 -0.055 0.000 0.279 206 C C 0.466 175.445 174.990 -0.019 0.000 1.508 206 C CA -0.702 58.313 59.018 -0.004 0.000 1.801 206 C CB -1.096 26.629 27.740 -0.025 0.000 2.798 206 C HN 0.127 nan 8.230 nan 0.000 0.605 207 V N 1.696 121.580 119.914 -0.049 0.000 2.483 207 V HA 0.490 4.578 4.120 -0.055 0.000 0.295 207 V C 0.092 176.051 176.094 -0.224 0.000 1.035 207 V CA 0.290 62.470 62.300 -0.200 0.000 0.896 207 V CB 1.705 33.275 31.823 -0.421 0.000 0.986 207 V HN 0.418 nan 8.190 nan 0.000 0.447 208 T N 4.312 118.691 114.554 -0.291 0.000 2.753 208 T HA 0.326 4.643 4.350 -0.055 0.000 0.297 208 T C -0.609 173.854 174.700 -0.396 0.000 0.981 208 T CA -0.056 61.890 62.100 -0.257 0.000 0.956 208 T CB 0.129 68.867 68.868 -0.216 0.000 0.936 208 T HN 0.578 nan 8.240 nan 0.000 0.463 209 W N 3.855 124.929 121.300 -0.376 0.000 2.316 209 W HA 0.552 5.177 4.660 -0.059 0.000 0.311 209 W C 0.004 176.389 176.519 -0.223 0.000 1.217 209 W CA -0.746 56.384 57.345 -0.359 0.000 1.199 209 W CB 0.568 29.653 29.460 -0.624 0.000 1.202 209 W HN 0.451 nan 8.180 nan 0.000 0.528 210 I N 5.029 125.640 120.570 0.069 0.000 2.466 210 I HA 0.189 4.326 4.170 -0.055 0.000 0.279 210 I C -0.778 175.418 176.117 0.131 0.000 1.033 210 I CA -0.879 60.431 61.300 0.017 0.000 1.123 210 I CB 0.766 38.605 38.000 -0.267 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.854 126.920 119.914 0.254 0.000 2.370 211 V HA 0.360 4.448 4.120 -0.055 0.000 0.279 211 V C 0.422 176.690 176.094 0.289 0.000 1.029 211 V CA -0.583 61.837 62.300 0.200 0.000 0.870 211 V CB 1.514 33.445 31.823 0.180 0.000 0.984 211 V HN 0.495 nan 8.190 nan 0.000 0.451 212 L N 4.245 125.539 121.223 0.118 0.000 2.426 212 L HA 0.277 4.584 4.340 -0.055 0.000 0.271 212 L C 1.651 178.579 176.870 0.096 0.000 1.169 212 L CA -0.067 54.822 54.840 0.081 0.000 0.836 212 L CB 0.468 42.536 42.059 0.015 0.000 1.112 212 L HN 0.693 nan 8.230 nan 0.000 0.465 213 K N 2.007 122.301 120.400 -0.176 0.000 2.057 213 K HA -0.094 4.193 4.320 -0.055 0.000 0.206 213 K C 0.713 177.292 176.600 -0.035 0.000 1.050 213 K CA 0.978 57.064 56.287 -0.335 0.000 0.935 213 K CB 0.230 32.200 32.500 -0.883 0.000 0.715 213 K HN 0.623 nan 8.250 nan 0.000 0.439 214 E N 2.229 122.385 120.200 -0.073 0.000 2.194 214 E HA 0.150 4.467 4.350 -0.055 0.000 0.284 214 E C -2.394 174.229 176.600 0.038 0.000 1.035 214 E CA -2.561 53.828 56.400 -0.019 0.000 0.836 214 E CB 1.026 30.689 29.700 -0.062 0.000 1.070 214 E HN 0.126 nan 8.360 nan 0.000 0.401 215 P HA 0.189 nan 4.420 nan 0.000 0.278 215 P C -0.250 177.083 177.300 0.055 0.000 1.258 215 P CA -0.348 62.778 63.100 0.042 0.000 0.811 215 P CB 0.891 32.564 31.700 -0.046 0.000 1.063 216 I N -2.452 118.161 120.570 0.071 0.000 2.577 216 I HA 0.541 4.678 4.170 -0.055 0.000 0.305 216 I C -0.232 175.937 176.117 0.087 0.000 0.986 216 I CA -0.740 60.605 61.300 0.075 0.000 1.189 216 I CB 1.671 39.723 38.000 0.087 0.000 1.355 216 I HN 0.056 nan 8.210 nan 0.000 0.476 217 S N 3.445 119.187 115.700 0.071 0.000 2.525 217 S HA 0.696 5.133 4.470 -0.055 0.000 0.290 217 S C -0.294 174.332 174.600 0.044 0.000 1.152 217 S CA -0.666 57.571 58.200 0.061 0.000 1.072 217 S CB 1.734 64.963 63.200 0.047 0.000 1.027 217 S HN 0.670 nan 8.310 nan 0.000 0.500 218 V N 0.449 120.374 119.914 0.019 0.000 2.876 218 V HA 0.850 4.938 4.120 -0.055 0.000 0.312 218 V C 0.097 176.161 176.094 -0.050 0.000 1.085 218 V CA -1.111 61.173 62.300 -0.027 0.000 0.945 218 V CB 1.516 33.285 31.823 -0.090 0.000 1.017 218 V HN 0.875 nan 8.190 nan 0.000 0.428 219 S N 1.775 117.438 115.700 -0.062 0.000 2.600 219 S HA 0.221 4.659 4.470 -0.055 0.000 0.265 219 S C 1.427 175.971 174.600 -0.093 0.000 1.325 219 S CA 0.511 58.675 58.200 -0.059 0.000 1.002 219 S CB 1.213 64.385 63.200 -0.048 0.000 0.921 219 S HN 1.549 nan 8.310 nan 0.000 0.554 220 S N 0.756 116.415 115.700 -0.069 0.000 2.382 220 S HA -0.147 4.290 4.470 -0.055 0.000 0.228 220 S C 1.553 176.093 174.600 -0.099 0.000 1.027 220 S CA 1.678 59.834 58.200 -0.075 0.000 0.991 220 S CB -0.861 62.313 63.200 -0.044 0.000 0.823 220 S HN 0.795 nan 8.310 nan 0.000 0.469 221 E N 1.206 121.355 120.200 -0.085 0.000 2.110 221 E HA -0.114 4.204 4.350 -0.055 0.000 0.193 221 E C 2.363 178.883 176.600 -0.133 0.000 0.988 221 E CA 1.310 57.659 56.400 -0.086 0.000 0.804 221 E CB -0.273 29.392 29.700 -0.058 0.000 0.745 221 E HN 0.642 nan 8.360 nan 0.000 0.458 222 Q N 0.053 119.752 119.800 -0.169 0.000 2.050 222 Q HA -0.110 4.197 4.340 -0.055 0.000 0.202 222 Q C 2.294 177.996 176.000 -0.495 0.000 0.980 222 Q CA 1.519 57.167 55.803 -0.258 0.000 0.840 222 Q CB -0.129 28.472 28.738 -0.229 0.000 0.898 222 Q HN 0.178 nan 8.270 nan 0.000 0.424 223 V N 1.369 120.974 119.914 -0.515 0.000 2.490 223 V HA -0.249 3.838 4.120 -0.055 0.000 0.250 223 V C 2.213 178.062 176.094 -0.408 0.000 1.061 223 V CA 1.381 63.282 62.300 -0.666 0.000 1.064 223 V CB -0.542 31.056 31.823 -0.375 0.000 0.670 223 V HN 0.346 nan 8.190 nan 0.000 0.461 224 L N -0.495 120.591 121.223 -0.228 0.000 2.042 224 L HA -0.210 4.098 4.340 -0.055 0.000 0.210 224 L C 2.662 179.471 176.870 -0.101 0.000 1.076 224 L CA 1.661 56.431 54.840 -0.117 0.000 0.749 224 L CB -0.603 41.410 42.059 -0.077 0.000 0.893 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 K N -0.686 119.637 120.400 -0.127 0.000 2.147 225 K HA -0.155 4.133 4.320 -0.055 0.000 0.205 225 K C 2.101 178.678 176.600 -0.039 0.000 1.049 225 K CA 1.170 57.411 56.287 -0.077 0.000 0.936 225 K CB -0.147 32.308 32.500 -0.075 0.000 0.722 225 K HN 0.136 nan 8.250 nan 0.000 0.446 226 F N 1.536 121.230 119.950 -0.426 0.000 2.102 226 F HA -0.111 4.390 4.527 -0.043 0.000 0.298 226 F C 2.131 177.696 175.800 -0.391 0.000 1.105 226 F CA 1.132 58.699 58.000 -0.721 0.000 1.239 226 F CB -0.681 37.458 39.000 -1.436 0.000 0.991 226 F HN -0.036 nan 8.300 nan 0.000 0.474 227 R N 0.243 120.749 120.500 0.011 0.000 2.293 227 R HA -0.102 4.205 4.340 -0.055 0.000 0.219 227 R C 1.567 177.939 176.300 0.120 0.000 1.091 227 R CA 0.700 56.919 56.100 0.198 0.000 1.004 227 R CB -0.291 30.104 30.300 0.159 0.000 0.865 227 R HN 0.301 nan 8.270 nan 0.000 0.469 228 K N 0.352 120.779 120.400 0.044 0.000 2.404 228 K HA 0.139 4.427 4.320 -0.055 0.000 0.194 228 K C 0.444 177.048 176.600 0.006 0.000 1.023 228 K CA 0.053 56.350 56.287 0.017 0.000 1.094 228 K CB 0.309 32.801 32.500 -0.013 0.000 0.841 228 K HN 0.099 nan 8.250 nan 0.000 0.523 229 L N 1.180 122.418 121.223 0.025 0.000 2.472 229 L HA 0.070 4.377 4.340 -0.055 0.000 0.260 229 L C 0.080 176.942 176.870 -0.013 0.000 1.209 229 L CA -0.038 54.810 54.840 0.012 0.000 0.817 229 L CB 0.397 42.507 42.059 0.085 0.000 1.106 229 L HN 0.128 nan 8.230 nan 0.000 0.479 230 N N -0.425 118.263 118.700 -0.020 0.000 2.314 230 N HA 0.261 4.968 4.740 -0.055 0.000 0.304 230 N C -0.042 175.476 175.510 0.014 0.000 1.073 230 N CA -0.687 52.352 53.050 -0.019 0.000 0.822 230 N CB 1.716 40.215 38.487 0.020 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.601 120.575 119.950 0.039 0.000 2.206 231 F HA -0.045 4.426 4.527 -0.094 0.000 0.298 231 F C 1.640 177.407 175.800 -0.055 0.000 1.090 231 F CA 0.385 58.379 58.000 -0.010 0.000 1.323 231 F CB -0.257 38.747 39.000 0.006 0.000 1.028 231 F HN 0.505 nan 8.300 nan 0.000 0.492 232 N N 0.731 119.534 118.700 0.172 0.000 2.424 232 N HA 0.190 4.897 4.740 -0.055 0.000 0.257 232 N C 0.381 175.905 175.510 0.023 0.000 1.250 232 N CA 0.321 53.412 53.050 0.067 0.000 0.946 232 N CB 0.770 39.295 38.487 0.063 0.000 1.175 232 N HN 0.104 nan 8.380 nan 0.000 0.477 233 G N -0.709 108.087 108.800 -0.006 0.000 2.502 233 G HA2 0.164 4.091 3.960 -0.055 0.000 0.305 233 G HA3 0.164 4.091 3.960 -0.055 0.000 0.305 233 G C -0.435 174.458 174.900 -0.011 0.000 1.190 233 G CA -0.609 44.480 45.100 -0.019 0.000 0.933 233 G HN 0.746 nan 8.290 nan 0.000 0.503 234 E N -0.841 119.350 120.200 -0.015 0.000 2.437 234 E HA 0.297 4.614 4.350 -0.055 0.000 0.263 234 E C 1.445 178.039 176.600 -0.011 0.000 1.030 234 E CA 1.087 57.480 56.400 -0.012 0.000 0.934 234 E CB 0.149 29.840 29.700 -0.015 0.000 0.943 234 E HN 1.044 nan 8.360 nan 0.000 0.444 235 G N 2.960 111.756 108.800 -0.006 0.000 2.184 235 G HA2 -0.302 3.625 3.960 -0.055 0.000 0.264 235 G HA3 -0.302 3.625 3.960 -0.055 0.000 0.264 235 G C 0.003 174.901 174.900 -0.003 0.000 0.975 235 G CA 0.671 45.767 45.100 -0.006 0.000 0.642 235 G HN 0.587 nan 8.290 nan 0.000 0.536 236 E N 0.412 120.612 120.200 -0.000 0.000 2.243 236 E HA 0.486 4.803 4.350 -0.055 0.000 0.260 236 E C -2.530 174.080 176.600 0.015 0.000 0.985 236 E CA -2.180 54.222 56.400 0.004 0.000 0.858 236 E CB 1.020 30.721 29.700 0.001 0.000 1.210 236 E HN 0.070 nan 8.360 nan 0.000 0.411 237 P HA -0.025 nan 4.420 nan 0.000 0.268 237 P C -0.876 176.451 177.300 0.045 0.000 1.204 237 P CA 0.224 63.342 63.100 0.030 0.000 0.768 237 P CB 0.376 32.095 31.700 0.031 0.000 0.842 238 E N 2.757 122.985 120.200 0.046 0.000 2.351 238 E HA 0.014 4.331 4.350 -0.055 0.000 0.266 238 E C -0.639 176.012 176.600 0.086 0.000 1.031 238 E CA 0.054 56.489 56.400 0.058 0.000 0.911 238 E CB 0.206 29.931 29.700 0.043 0.000 0.986 238 E HN 0.350 nan 8.360 nan 0.000 0.446 239 E N 4.597 124.871 120.200 0.124 0.000 2.182 239 E HA 0.230 4.547 4.350 -0.055 0.000 0.258 239 E C -0.667 176.036 176.600 0.171 0.000 0.879 239 E CA -0.495 56.023 56.400 0.196 0.000 0.754 239 E CB 1.314 31.192 29.700 0.297 0.000 1.162 239 E HN 0.499 nan 8.360 nan 0.000 0.419 240 L N 3.151 124.439 121.223 0.108 0.000 2.490 240 L HA 0.131 4.438 4.340 -0.055 0.000 0.274 240 L C 0.570 177.304 176.870 -0.227 0.000 1.201 240 L CA 0.305 55.148 54.840 0.005 0.000 0.869 240 L CB 0.273 42.366 42.059 0.057 0.000 1.123 240 L HN 0.540 nan 8.230 nan 0.000 0.484 241 M N 6.169 125.494 119.600 -0.459 0.000 2.383 241 M HA 0.346 4.794 4.480 -0.055 0.000 0.337 241 M C -0.772 175.312 176.300 -0.359 0.000 1.422 241 M CA -0.314 54.309 55.300 -1.129 0.000 1.333 241 M CB -0.043 32.153 32.600 -0.673 0.000 1.488 241 M HN 0.469 nan 8.290 nan 0.000 0.454 242 V N 1.043 120.769 119.914 -0.314 0.000 3.114 242 V HA 0.562 4.649 4.120 -0.055 0.000 0.308 242 V C -0.438 175.646 176.094 -0.016 0.000 1.168 242 V CA -0.934 61.347 62.300 -0.031 0.000 1.015 242 V CB 1.952 33.890 31.823 0.192 0.000 1.050 242 V HN 0.747 nan 8.190 nan 0.000 0.433 243 D N 2.107 122.532 120.400 0.042 0.000 2.699 243 D HA -0.152 4.456 4.640 -0.055 0.000 0.239 243 D C 0.226 176.329 176.300 -0.329 0.000 1.136 243 D CA 1.405 55.472 54.000 0.111 0.000 0.668 243 D CB -0.938 39.927 40.800 0.108 0.000 1.060 243 D HN 1.069 nan 8.370 nan 0.000 0.429 244 N N 0.515 118.945 118.700 -0.450 0.000 3.052 244 N HA 0.087 4.794 4.740 -0.055 0.000 0.302 244 N C -0.083 175.032 175.510 -0.658 0.000 1.332 244 N CA -0.518 51.853 53.050 -1.132 0.000 1.129 244 N CB -0.469 37.593 38.487 -0.709 0.000 1.436 244 N HN 0.446 nan 8.380 nan 0.000 0.536 245 W N -0.588 120.479 121.300 -0.387 0.000 2.864 245 W HA 0.540 5.167 4.660 -0.056 0.000 0.343 245 W C -0.650 175.968 176.519 0.165 0.000 1.109 245 W CA -1.071 56.281 57.345 0.011 0.000 1.192 245 W CB 0.810 30.285 29.460 0.025 0.000 1.426 245 W HN -0.097 nan 8.180 nan 0.000 0.529 246 R N 2.737 123.466 120.500 0.382 0.000 2.368 246 R HA 0.466 4.773 4.340 -0.055 0.000 0.302 246 R C -2.353 174.095 176.300 0.248 0.000 1.002 246 R CA -1.497 54.709 56.100 0.175 0.000 0.929 246 R CB 1.393 31.805 30.300 0.186 0.000 1.073 246 R HN 0.075 nan 8.270 nan 0.000 0.464 247 P HA 0.022 nan 4.420 nan 0.000 0.269 247 P C -1.065 176.279 177.300 0.074 0.000 1.215 247 P CA -0.086 63.139 63.100 0.208 0.000 0.780 247 P CB 0.749 32.489 31.700 0.067 0.000 0.898 248 A N 2.608 125.458 122.820 0.049 0.000 2.540 248 A HA 0.105 4.392 4.320 -0.055 0.000 0.239 248 A C 0.259 177.819 177.584 -0.041 0.000 1.061 248 A CA 0.251 52.267 52.037 -0.036 0.000 0.758 248 A CB -0.341 18.631 19.000 -0.046 0.000 0.991 248 A HN 0.415 nan 8.150 nan 0.000 0.502 249 Q N 0.919 120.683 119.800 -0.060 0.000 2.204 249 Q HA 0.474 4.781 4.340 -0.055 0.000 0.254 249 Q C -2.503 173.468 176.000 -0.049 0.000 0.981 249 Q CA -2.077 53.702 55.803 -0.041 0.000 0.897 249 Q CB 0.200 28.927 28.738 -0.018 0.000 1.273 249 Q HN 0.484 nan 8.270 nan 0.000 0.464 250 P HA 0.000 nan 4.420 nan 0.000 0.268 250 P C 0.520 177.798 177.300 -0.036 0.000 1.204 250 P CA -0.167 62.911 63.100 -0.036 0.000 0.768 250 P CB 0.498 32.183 31.700 -0.025 0.000 0.842 251 L N 3.279 124.470 121.223 -0.053 0.000 2.141 251 L HA -0.129 4.178 4.340 -0.055 0.000 0.209 251 L C 1.084 177.947 176.870 -0.012 0.000 1.094 251 L CA 1.677 56.483 54.840 -0.056 0.000 0.763 251 L CB -0.629 41.381 42.059 -0.082 0.000 0.908 251 L HN 0.362 nan 8.230 nan 0.000 0.437 252 K N -0.636 119.760 120.400 -0.008 0.000 1.844 252 K HA -0.321 3.967 4.320 -0.055 0.000 0.160 252 K C 0.325 176.933 176.600 0.012 0.000 1.448 252 K CA 1.912 58.203 56.287 0.007 0.000 0.446 252 K CB -1.602 30.910 32.500 0.021 0.000 0.635 252 K HN 0.411 nan 8.250 nan 0.000 0.848 253 N N 2.120 120.835 118.700 0.025 0.000 3.209 253 N HA 0.175 4.882 4.740 -0.055 0.000 0.309 253 N C -0.408 175.128 175.510 0.043 0.000 1.384 253 N CA -0.041 53.026 53.050 0.029 0.000 1.173 253 N CB 0.355 38.859 38.487 0.029 0.000 1.460 253 N HN 0.157 nan 8.380 nan 0.000 0.534 254 R N 0.300 120.826 120.500 0.043 0.000 2.807 254 R HA 0.403 4.710 4.340 -0.055 0.000 0.276 254 R C -0.869 175.461 176.300 0.051 0.000 0.979 254 R CA -0.780 55.361 56.100 0.069 0.000 0.928 254 R CB 2.003 32.368 30.300 0.108 0.000 1.191 254 R HN 0.235 nan 8.270 nan 0.000 0.471 255 Q N 2.423 122.269 119.800 0.077 0.000 2.330 255 Q HA 0.399 4.707 4.340 -0.055 0.000 0.269 255 Q C -1.142 174.918 176.000 0.099 0.000 1.022 255 Q CA -0.592 55.248 55.803 0.061 0.000 0.796 255 Q CB 1.604 30.374 28.738 0.054 0.000 1.271 255 Q HN 0.549 nan 8.270 nan 0.000 0.450 256 I N 4.147 124.756 120.570 0.065 0.000 2.325 256 I HA 0.254 4.391 4.170 -0.055 0.000 0.291 256 I C -0.161 176.032 176.117 0.127 0.000 1.019 256 I CA -0.245 61.121 61.300 0.110 0.000 1.302 256 I CB 0.920 38.913 38.000 -0.010 0.000 1.401 256 I HN 0.395 nan 8.210 nan 0.000 0.485 257 K N 5.123 125.628 120.400 0.174 0.000 2.123 257 K HA 0.781 5.069 4.320 -0.055 0.000 0.259 257 K C -0.568 176.111 176.600 0.132 0.000 0.960 257 K CA -0.643 55.708 56.287 0.106 0.000 0.872 257 K CB 2.063 34.603 32.500 0.067 0.000 1.079 257 K HN 0.661 nan 8.250 nan 0.000 0.440 258 A N 0.650 123.449 122.820 -0.036 0.000 2.350 258 A HA 0.295 4.582 4.320 -0.055 0.000 0.324 258 A C 0.529 177.859 177.584 -0.424 0.000 1.118 258 A CA -0.682 51.177 52.037 -0.296 0.000 0.783 258 A CB 1.142 19.787 19.000 -0.591 0.000 1.236 258 A HN 0.760 nan 8.150 nan 0.000 0.457 259 S N 0.626 115.975 115.700 -0.585 0.000 2.593 259 S HA 0.332 4.769 4.470 -0.055 0.000 0.217 259 S C 0.076 174.665 174.600 -0.020 0.000 0.966 259 S CA 0.239 58.156 58.200 -0.472 0.000 0.914 259 S CB -0.872 61.688 63.200 -1.067 0.000 0.776 259 S HN 1.178 nan 8.310 nan 0.000 0.523 260 F N -0.849 119.111 119.950 0.017 0.000 2.613 260 F HA 0.805 5.299 4.527 -0.055 0.000 0.314 260 F C -0.598 175.163 175.800 -0.066 0.000 1.075 260 F CA -1.545 56.459 58.000 0.007 0.000 0.945 260 F CB 1.214 40.111 39.000 -0.172 0.000 1.310 260 F HN -0.130 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.216 120.400 -0.306 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 261 K CA 0.000 56.004 56.287 -0.472 0.000 0.838 261 K CB 0.000 32.003 32.500 -0.828 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543