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 1gyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIFDFVKPG VITGDDVQKV FQVAKENNFA LPAVNCVGTD SINAVLETAA DATA SEQUENCE KVKAPVIVQF SNGGASFIAG KGVKSDVPQG AAILGAISGA HHVHQMAEHY DATA SEQUENCE GVPVILHTDH CAKKLLPWID GLLDAGEKHF AATGKPLFSS HMIDLSEESL DATA SEQUENCE QENIEICSKY LERMSKIGMT LEIELGXXXX XXXXXXXXXX XXXALYTQPE DATA SEQUENCE DVDYAYTELS KISPRFTIAA SFGNVXXXXX XXXVVLTPTI LRDSQEYVSK DATA SEQUENCE KHNLPHNSLN FVFHGGSGST AQEIKDSVSY GVVKMNIDTD TQWATWEGVL DATA SEQUENCE NYYKANEAYL QGQLGNPKGE DQPNKKYYDP RVWLRAGQTS MIARLEKAFQ DATA SEQUENCE ELNAIDVL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.715 174.600 0.192 0.000 1.055 1 S CA 0.000 58.310 58.200 0.183 0.000 1.107 1 S CB 0.000 63.376 63.200 0.294 0.000 0.593 2 K N 1.080 121.586 120.400 0.177 0.000 2.281 2 K HA 0.547 4.867 4.320 0.000 0.000 0.242 2 K C 0.895 177.633 176.600 0.230 0.000 0.971 2 K CA -1.041 55.343 56.287 0.162 0.000 0.834 2 K CB 1.113 33.657 32.500 0.074 0.000 1.181 2 K HN 0.526 nan 8.250 nan 0.000 0.435 3 I N 0.685 121.337 120.570 0.136 0.000 2.163 3 I HA -0.226 3.944 4.170 0.000 0.000 0.243 3 I C 1.715 177.962 176.117 0.216 0.000 1.085 3 I CA 1.626 63.015 61.300 0.147 0.000 1.347 3 I CB -0.490 37.475 38.000 -0.058 0.000 1.044 3 I HN 0.443 nan 8.210 nan 0.000 0.408 4 F N 1.460 121.469 119.950 0.098 0.000 2.771 4 F HA -0.089 4.439 4.527 0.000 0.000 0.299 4 F C 1.968 177.756 175.800 -0.019 0.000 1.177 4 F CA 0.175 58.201 58.000 0.043 0.000 1.450 4 F CB -1.093 37.911 39.000 0.008 0.000 1.114 4 F HN 0.174 nan 8.300 nan 0.000 0.587 5 D N -0.877 119.570 120.400 0.079 0.000 2.310 5 D HA -0.150 4.491 4.640 0.000 0.000 0.212 5 D C 1.621 177.669 176.300 -0.420 0.000 0.965 5 D CA 1.315 55.154 54.000 -0.268 0.000 0.879 5 D CB -0.193 40.261 40.800 -0.577 0.000 0.921 5 D HN 0.302 nan 8.370 nan 0.000 0.510 6 F N -0.758 119.253 119.950 0.102 0.000 2.778 6 F HA 0.110 4.637 4.527 0.000 0.000 0.314 6 F C 0.807 176.649 175.800 0.071 0.000 1.073 6 F CA -0.369 57.672 58.000 0.068 0.000 1.218 6 F CB 0.666 39.695 39.000 0.048 0.000 1.037 6 F HN -0.254 nan 8.300 nan 0.000 0.594 7 V N -1.971 118.129 119.914 0.311 0.000 3.141 7 V HA 0.645 4.765 4.120 0.000 0.000 0.312 7 V C -0.847 175.390 176.094 0.237 0.000 1.157 7 V CA -1.259 61.174 62.300 0.222 0.000 1.041 7 V CB 2.216 34.154 31.823 0.192 0.000 1.071 7 V HN -0.033 nan 8.190 nan 0.000 0.441 8 K N 0.799 121.274 120.400 0.125 0.000 2.306 8 K HA 0.674 4.995 4.320 0.000 0.000 0.236 8 K C -2.809 173.850 176.600 0.098 0.000 1.013 8 K CA -2.002 54.283 56.287 -0.003 0.000 0.857 8 K CB 1.796 34.253 32.500 -0.072 0.000 1.214 8 K HN 0.532 nan 8.250 nan 0.000 0.449 9 P HA 0.138 nan 4.420 nan 0.000 0.269 9 P C -0.337 176.973 177.300 0.018 0.000 1.215 9 P CA 0.268 63.424 63.100 0.094 0.000 0.780 9 P CB 0.612 32.316 31.700 0.006 0.000 0.898 10 G N -0.239 108.568 108.800 0.012 0.000 2.343 10 G HA2 0.013 3.973 3.960 0.000 0.000 0.465 10 G HA3 0.013 3.973 3.960 0.000 0.000 0.465 10 G C -1.430 173.437 174.900 -0.055 0.000 1.282 10 G CA -0.886 44.197 45.100 -0.029 0.000 0.996 10 G HN 0.414 nan 8.290 nan 0.000 0.521 11 V N 1.511 121.358 119.914 -0.112 0.000 2.432 11 V HA 0.376 4.497 4.120 0.000 0.000 0.271 11 V C 0.622 176.668 176.094 -0.081 0.000 1.046 11 V CA -0.682 61.510 62.300 -0.180 0.000 0.945 11 V CB 1.168 32.729 31.823 -0.437 0.000 0.992 11 V HN 0.548 nan 8.190 nan 0.000 0.471 12 I N 5.882 126.411 120.570 -0.069 0.000 2.352 12 I HA 0.379 4.549 4.170 0.000 0.000 0.290 12 I C 0.675 176.766 176.117 -0.043 0.000 1.036 12 I CA 0.475 61.747 61.300 -0.046 0.000 1.336 12 I CB 1.020 38.974 38.000 -0.075 0.000 1.407 12 I HN 0.825 nan 8.210 nan 0.000 0.497 13 T N 1.735 116.286 114.554 -0.005 0.000 2.864 13 T HA 0.834 5.184 4.350 0.000 0.000 0.289 13 T C 0.299 175.014 174.700 0.025 0.000 1.082 13 T CA -0.110 62.004 62.100 0.023 0.000 1.009 13 T CB 1.881 70.801 68.868 0.086 0.000 1.234 13 T HN 1.043 nan 8.240 nan 0.000 0.526 14 G N 1.054 109.879 108.800 0.041 0.000 2.552 14 G HA2 -0.254 3.707 3.960 0.000 0.000 0.265 14 G HA3 -0.254 3.707 3.960 0.000 0.000 0.265 14 G C 0.287 175.187 174.900 0.000 0.000 1.234 14 G CA 0.574 45.699 45.100 0.042 0.000 0.944 14 G HN 0.813 nan 8.290 nan 0.000 0.568 15 D N 0.738 121.140 120.400 0.003 0.000 2.263 15 D HA -0.007 4.633 4.640 0.000 0.000 0.208 15 D C 1.950 178.223 176.300 -0.045 0.000 0.971 15 D CA 1.325 55.313 54.000 -0.020 0.000 0.867 15 D CB -0.257 40.541 40.800 -0.004 0.000 0.929 15 D HN 0.423 nan 8.370 nan 0.000 0.492 16 D N -0.055 120.324 120.400 -0.034 0.000 2.264 16 D HA -0.084 4.556 4.640 0.000 0.000 0.208 16 D C 2.190 178.409 176.300 -0.136 0.000 0.966 16 D CA 0.193 54.161 54.000 -0.054 0.000 0.864 16 D CB 0.058 40.848 40.800 -0.016 0.000 0.933 16 D HN 0.115 nan 8.370 nan 0.000 0.499 17 V N 0.765 120.580 119.914 -0.164 0.000 2.343 17 V HA -0.259 3.861 4.120 0.000 0.000 0.247 17 V C 2.352 178.200 176.094 -0.410 0.000 1.051 17 V CA 1.564 63.664 62.300 -0.333 0.000 1.036 17 V CB -0.368 31.305 31.823 -0.249 0.000 0.654 17 V HN 0.078 nan 8.190 nan 0.000 0.451 18 Q N -0.037 119.649 119.800 -0.190 0.000 2.124 18 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 18 Q C 2.231 178.147 176.000 -0.140 0.000 0.977 18 Q CA 1.401 57.148 55.803 -0.093 0.000 0.850 18 Q CB -0.356 28.341 28.738 -0.068 0.000 0.901 18 Q HN 0.558 nan 8.270 nan 0.000 0.429 19 K N -0.363 119.927 120.400 -0.183 0.000 2.032 19 K HA -0.133 4.187 4.320 0.000 0.000 0.209 19 K C 2.006 178.441 176.600 -0.275 0.000 1.048 19 K CA 1.612 57.742 56.287 -0.262 0.000 0.927 19 K CB -0.362 32.006 32.500 -0.220 0.000 0.712 19 K HN 0.084 nan 8.250 nan 0.000 0.441 20 V N 0.928 120.701 119.914 -0.235 0.000 2.358 20 V HA -0.202 3.919 4.120 0.000 0.000 0.246 20 V C 2.087 178.105 176.094 -0.126 0.000 1.047 20 V CA 1.540 63.728 62.300 -0.187 0.000 1.035 20 V CB -0.516 31.157 31.823 -0.250 0.000 0.658 20 V HN 0.128 nan 8.190 nan 0.000 0.452 21 F N 0.305 120.164 119.950 -0.150 0.000 2.234 21 F HA -0.141 4.387 4.527 0.000 0.000 0.299 21 F C 2.479 178.144 175.800 -0.225 0.000 1.087 21 F CA 1.497 59.388 58.000 -0.182 0.000 1.340 21 F CB -0.987 37.916 39.000 -0.162 0.000 1.031 21 F HN 0.199 nan 8.300 nan 0.000 0.500 22 Q N 0.590 120.353 119.800 -0.062 0.000 2.050 22 Q HA -0.121 4.220 4.340 0.000 0.000 0.202 22 Q C 2.204 178.100 176.000 -0.173 0.000 0.980 22 Q CA 1.855 57.575 55.803 -0.140 0.000 0.840 22 Q CB -0.669 27.961 28.738 -0.180 0.000 0.898 22 Q HN 0.216 nan 8.270 nan 0.000 0.424 23 V N 0.785 120.577 119.914 -0.204 0.000 2.407 23 V HA -0.251 3.869 4.120 0.000 0.000 0.248 23 V C 2.243 178.189 176.094 -0.248 0.000 1.055 23 V CA 1.675 63.897 62.300 -0.131 0.000 1.049 23 V CB -1.224 30.585 31.823 -0.023 0.000 0.662 23 V HN 0.512 nan 8.190 nan 0.000 0.455 24 A N -0.177 122.372 122.820 -0.452 0.000 1.873 24 A HA -0.210 4.111 4.320 0.000 0.000 0.215 24 A C 2.310 179.515 177.584 -0.630 0.000 1.186 24 A CA 1.823 53.202 52.037 -1.096 0.000 0.616 24 A CB -0.387 18.133 19.000 -0.799 0.000 0.823 24 A HN 0.524 nan 8.150 nan 0.000 0.442 25 K N -0.169 120.042 120.400 -0.314 0.000 2.057 25 K HA -0.174 4.146 4.320 0.000 0.000 0.207 25 K C 2.059 178.586 176.600 -0.122 0.000 1.049 25 K CA 1.510 57.686 56.287 -0.184 0.000 0.931 25 K CB -0.175 32.250 32.500 -0.124 0.000 0.714 25 K HN 0.834 nan 8.250 nan 0.000 0.440 26 E N 0.561 120.698 120.200 -0.105 0.000 2.274 26 E HA -0.127 4.223 4.350 0.000 0.000 0.194 26 E C 0.889 177.487 176.600 -0.004 0.000 0.996 26 E CA 0.839 57.221 56.400 -0.031 0.000 0.840 26 E CB 0.047 29.741 29.700 -0.011 0.000 0.772 26 E HN 0.185 nan 8.360 nan 0.000 0.491 27 N N 1.287 119.973 118.700 -0.024 0.000 2.238 27 N HA 0.055 4.795 4.740 0.000 0.000 0.222 27 N C -0.656 174.935 175.510 0.135 0.000 1.133 27 N CA -0.016 53.103 53.050 0.114 0.000 0.854 27 N CB 0.425 39.090 38.487 0.296 0.000 1.041 27 N HN 0.150 nan 8.380 nan 0.000 0.510 28 N N 0.928 119.640 118.700 0.020 0.000 2.725 28 N HA -0.202 4.538 4.740 0.000 0.000 0.251 28 N C -0.902 174.703 175.510 0.157 0.000 1.031 28 N CA 0.911 53.991 53.050 0.050 0.000 0.720 28 N CB -1.830 36.694 38.487 0.062 0.000 0.930 28 N HN 0.409 nan 8.380 nan 0.000 0.543 29 F N -2.242 117.725 119.950 0.028 0.000 2.599 29 F HA 0.902 5.429 4.527 0.000 0.000 0.311 29 F C -0.523 175.301 175.800 0.039 0.000 1.076 29 F CA -1.102 56.920 58.000 0.036 0.000 0.937 29 F CB 1.233 40.261 39.000 0.047 0.000 1.282 29 F HN 0.079 nan 8.300 nan 0.000 0.460 30 A N 2.868 125.840 122.820 0.254 0.000 2.387 30 A HA 0.860 5.180 4.320 0.000 0.000 0.303 30 A C -1.483 176.251 177.584 0.250 0.000 1.145 30 A CA -1.108 51.026 52.037 0.161 0.000 0.801 30 A CB 1.486 20.533 19.000 0.079 0.000 1.342 30 A HN 0.877 nan 8.150 nan 0.000 0.440 31 L N 1.074 122.399 121.223 0.170 0.000 2.309 31 L HA 0.419 4.759 4.340 0.000 0.000 0.282 31 L C -2.386 174.452 176.870 -0.054 0.000 1.036 31 L CA -1.979 52.927 54.840 0.110 0.000 0.806 31 L CB 1.311 43.469 42.059 0.164 0.000 1.220 31 L HN 0.398 nan 8.230 nan 0.000 0.429 32 P HA 0.153 nan 4.420 nan 0.000 0.268 32 P C -0.970 176.229 177.300 -0.169 0.000 1.205 32 P CA -0.202 62.711 63.100 -0.311 0.000 0.771 32 P CB 0.854 32.145 31.700 -0.682 0.000 0.858 33 A N 3.030 125.773 122.820 -0.128 0.000 2.375 33 A HA 0.549 4.869 4.320 0.000 0.000 0.291 33 A C -0.919 176.623 177.584 -0.071 0.000 1.160 33 A CA -0.560 51.430 52.037 -0.079 0.000 0.747 33 A CB 0.680 19.636 19.000 -0.073 0.000 1.170 33 A HN 0.296 nan 8.150 nan 0.000 0.458 34 V N 3.088 122.968 119.914 -0.056 0.000 2.459 34 V HA 0.327 4.447 4.120 0.000 0.000 0.295 34 V C -0.236 175.845 176.094 -0.022 0.000 1.029 34 V CA -1.091 61.188 62.300 -0.036 0.000 0.874 34 V CB 1.698 33.507 31.823 -0.023 0.000 0.985 34 V HN 0.834 nan 8.190 nan 0.000 0.438 35 N N 2.232 120.941 118.700 0.014 0.000 2.497 35 N HA 0.379 5.119 4.740 0.000 0.000 0.271 35 N C -0.608 174.951 175.510 0.082 0.000 1.142 35 N CA -0.020 53.059 53.050 0.049 0.000 0.965 35 N CB 1.154 39.695 38.487 0.089 0.000 1.077 35 N HN 0.699 nan 8.380 nan 0.000 0.462 36 C N 1.063 120.447 119.300 0.139 0.000 2.614 36 C HA 0.494 4.954 4.460 0.000 0.000 0.320 36 C C 1.482 176.686 174.990 0.357 0.000 1.200 36 C CA -0.754 58.397 59.018 0.223 0.000 1.700 36 C CB 1.244 29.127 27.740 0.239 0.000 2.275 36 C HN 0.622 nan 8.230 nan 0.000 0.492 37 V N -0.232 119.838 119.914 0.261 0.000 3.252 37 V HA 0.747 4.867 4.120 0.000 0.000 0.320 37 V C 0.358 176.618 176.094 0.276 0.000 1.459 37 V CA 0.680 63.129 62.300 0.248 0.000 1.095 37 V CB -0.278 31.601 31.823 0.093 0.000 0.997 37 V HN 1.358 nan 8.190 nan 0.000 0.469 38 G N 0.124 109.057 108.800 0.222 0.000 2.324 38 G HA2 0.290 4.250 3.960 0.000 0.000 0.293 38 G HA3 0.290 4.250 3.960 0.000 0.000 0.293 38 G C 0.238 175.180 174.900 0.071 0.000 1.297 38 G CA 0.427 45.610 45.100 0.139 0.000 0.853 38 G HN 0.414 nan 8.290 nan 0.000 0.535 39 T N -0.514 114.012 114.554 -0.048 0.000 2.653 39 T HA -0.161 4.189 4.350 0.000 0.000 0.268 39 T C 1.516 176.206 174.700 -0.017 0.000 1.035 39 T CA 2.357 64.348 62.100 -0.182 0.000 1.154 39 T CB -0.351 68.378 68.868 -0.232 0.000 0.862 39 T HN 0.413 nan 8.240 nan 0.000 0.441 40 D N 1.581 121.993 120.400 0.019 0.000 2.144 40 D HA -0.053 4.587 4.640 0.000 0.000 0.200 40 D C 2.704 179.041 176.300 0.063 0.000 0.978 40 D CA 1.615 55.638 54.000 0.039 0.000 0.833 40 D CB -0.410 40.403 40.800 0.021 0.000 0.961 40 D HN 0.630 nan 8.370 nan 0.000 0.470 41 S N 0.691 116.440 115.700 0.083 0.000 2.371 41 S HA -0.069 4.402 4.470 0.000 0.000 0.224 41 S C 2.301 176.957 174.600 0.092 0.000 1.029 41 S CA 0.386 58.639 58.200 0.088 0.000 0.978 41 S CB -0.619 62.645 63.200 0.106 0.000 0.833 41 S HN 0.218 nan 8.310 nan 0.000 0.466 42 I N 2.790 123.439 120.570 0.132 0.000 2.286 42 I HA -0.167 4.003 4.170 0.000 0.000 0.248 42 I C 2.285 178.432 176.117 0.050 0.000 1.115 42 I CA 1.068 62.445 61.300 0.129 0.000 1.392 42 I CB -0.661 37.496 38.000 0.262 0.000 1.065 42 I HN 0.238 nan 8.210 nan 0.000 0.418 43 N N 1.409 120.157 118.700 0.081 0.000 2.120 43 N HA -0.145 4.595 4.740 0.000 0.000 0.188 43 N C 1.963 177.442 175.510 -0.052 0.000 1.024 43 N CA 1.656 54.714 53.050 0.013 0.000 0.852 43 N CB -0.470 38.115 38.487 0.163 0.000 1.003 43 N HN 0.383 nan 8.380 nan 0.000 0.424 44 A N 0.675 123.503 122.820 0.014 0.000 1.940 44 A HA -0.098 4.222 4.320 0.000 0.000 0.219 44 A C 2.487 180.076 177.584 0.007 0.000 1.176 44 A CA 1.405 53.455 52.037 0.022 0.000 0.631 44 A CB -0.706 18.317 19.000 0.038 0.000 0.814 44 A HN 0.125 nan 8.150 nan 0.000 0.446 45 V N 0.026 119.938 119.914 -0.004 0.000 2.379 45 V HA -0.204 3.917 4.120 0.000 0.000 0.245 45 V C 2.527 178.597 176.094 -0.040 0.000 1.044 45 V CA 1.751 64.062 62.300 0.019 0.000 1.036 45 V CB -0.731 31.105 31.823 0.022 0.000 0.664 45 V HN 0.568 nan 8.190 nan 0.000 0.453 46 L N -0.089 121.015 121.223 -0.198 0.000 2.046 46 L HA -0.199 4.141 4.340 0.000 0.000 0.208 46 L C 2.554 179.266 176.870 -0.263 0.000 1.077 46 L CA 1.981 56.595 54.840 -0.377 0.000 0.747 46 L CB -0.598 40.932 42.059 -0.880 0.000 0.896 46 L HN 0.406 nan 8.230 nan 0.000 0.432 47 E N -0.151 119.949 120.200 -0.167 0.000 2.106 47 E HA -0.177 4.173 4.350 0.000 0.000 0.192 47 E C 1.971 178.585 176.600 0.023 0.000 0.984 47 E CA 1.592 58.048 56.400 0.094 0.000 0.806 47 E CB 0.153 29.938 29.700 0.142 0.000 0.750 47 E HN 0.405 nan 8.360 nan 0.000 0.458 48 T N 0.477 115.026 114.554 -0.009 0.000 2.737 48 T HA -0.109 4.241 4.350 0.000 0.000 0.265 48 T C 1.893 176.446 174.700 -0.245 0.000 1.038 48 T CA 1.215 63.283 62.100 -0.054 0.000 1.144 48 T CB -0.296 68.620 68.868 0.079 0.000 0.866 48 T HN 0.309 nan 8.240 nan 0.000 0.434 49 A N 1.575 124.276 122.820 -0.198 0.000 1.902 49 A HA 0.127 4.448 4.320 0.000 0.000 0.217 49 A C 2.656 180.096 177.584 -0.240 0.000 1.181 49 A CA 1.867 53.703 52.037 -0.334 0.000 0.623 49 A CB -1.137 17.814 19.000 -0.081 0.000 0.818 49 A HN 0.509 nan 8.150 nan 0.000 0.443 50 A N -0.382 122.390 122.820 -0.080 0.000 1.933 50 A HA -0.179 4.141 4.320 0.000 0.000 0.218 50 A C 2.152 179.695 177.584 -0.067 0.000 1.175 50 A CA 1.986 54.013 52.037 -0.017 0.000 0.628 50 A CB -0.421 18.648 19.000 0.114 0.000 0.814 50 A HN 0.551 nan 8.150 nan 0.000 0.444 51 K N 0.039 120.384 120.400 -0.091 0.000 2.103 51 K HA -0.079 4.242 4.320 0.000 0.000 0.204 51 K C 1.721 178.233 176.600 -0.148 0.000 1.052 51 K CA 1.664 57.896 56.287 -0.091 0.000 0.945 51 K CB -0.180 32.277 32.500 -0.071 0.000 0.722 51 K HN 0.459 nan 8.250 nan 0.000 0.443 52 V N -1.752 118.003 119.914 -0.266 0.000 3.406 52 V HA 0.145 4.266 4.120 0.000 0.000 0.263 52 V C -0.205 175.729 176.094 -0.266 0.000 1.172 52 V CA 0.040 62.167 62.300 -0.287 0.000 1.140 52 V CB -0.768 30.792 31.823 -0.438 0.000 0.784 52 V HN 0.271 nan 8.190 nan 0.000 0.467 53 K N 0.413 120.657 120.400 -0.260 0.000 4.854 53 K HA 0.013 4.334 4.320 0.000 0.000 0.338 53 K C -0.219 176.211 176.600 -0.283 0.000 1.013 53 K CA 0.597 56.751 56.287 -0.222 0.000 1.072 53 K CB -1.757 30.649 32.500 -0.156 0.000 1.642 53 K HN 1.172 nan 8.250 nan 0.000 0.426 54 A N 1.192 123.835 122.820 -0.297 0.000 2.610 54 A HA 0.807 5.127 4.320 0.000 0.000 0.291 54 A C -2.849 174.672 177.584 -0.104 0.000 1.086 54 A CA -1.346 50.548 52.037 -0.239 0.000 0.677 54 A CB 1.425 20.312 19.000 -0.189 0.000 1.278 54 A HN 0.046 nan 8.150 nan 0.000 0.414 55 P HA 0.561 nan 4.420 nan 0.000 0.276 55 P C -0.627 176.785 177.300 0.186 0.000 1.261 55 P CA -0.330 62.803 63.100 0.055 0.000 0.800 55 P CB 1.270 33.010 31.700 0.067 0.000 1.066 56 V N 0.448 120.442 119.914 0.134 0.000 3.216 56 V HA 0.505 4.626 4.120 0.000 0.000 0.302 56 V C -1.409 174.712 176.094 0.044 0.000 1.286 56 V CA -1.046 61.337 62.300 0.139 0.000 1.048 56 V CB 2.177 34.141 31.823 0.235 0.000 1.081 56 V HN 0.287 nan 8.190 nan 0.000 0.442 57 I N 3.667 124.246 120.570 0.014 0.000 2.389 57 I HA 0.487 4.657 4.170 0.000 0.000 0.288 57 I C -0.678 175.416 176.117 -0.039 0.000 0.999 57 I CA -0.869 60.422 61.300 -0.014 0.000 1.129 57 I CB 1.874 39.863 38.000 -0.018 0.000 1.288 57 I HN 0.270 nan 8.210 nan 0.000 0.444 58 V N 7.128 127.001 119.914 -0.068 0.000 2.383 58 V HA 0.328 4.448 4.120 0.000 0.000 0.275 58 V C -0.026 175.922 176.094 -0.243 0.000 1.036 58 V CA -0.367 61.840 62.300 -0.156 0.000 0.889 58 V CB 1.307 33.034 31.823 -0.161 0.000 0.985 58 V HN 0.807 nan 8.190 nan 0.000 0.459 59 Q N 4.019 123.648 119.800 -0.285 0.000 2.458 59 Q HA 0.759 5.099 4.340 0.000 0.000 0.282 59 Q C -1.832 173.875 176.000 -0.488 0.000 1.106 59 Q CA -0.862 54.759 55.803 -0.303 0.000 0.814 59 Q CB 2.461 31.240 28.738 0.067 0.000 1.425 59 Q HN 0.432 nan 8.270 nan 0.000 0.437 60 F N 0.918 121.025 119.950 0.262 0.000 2.467 60 F HA 0.409 4.936 4.527 0.001 0.000 0.336 60 F C 0.485 176.472 175.800 0.311 0.000 1.123 60 F CA -0.837 57.329 58.000 0.276 0.000 0.964 60 F CB 2.065 41.275 39.000 0.349 0.000 1.136 60 F HN 0.713 nan 8.300 nan 0.000 0.447 61 S N 0.969 116.907 115.700 0.397 0.000 2.608 61 S HA 0.103 4.573 4.470 0.000 0.000 0.261 61 S C 1.072 175.748 174.600 0.127 0.000 1.314 61 S CA -0.206 58.177 58.200 0.305 0.000 0.992 61 S CB 0.731 64.044 63.200 0.188 0.000 0.935 61 S HN 0.732 nan 8.310 nan 0.000 0.564 62 N N 1.189 119.762 118.700 -0.213 0.000 2.084 62 N HA -0.024 4.716 4.740 0.000 0.000 0.190 62 N C 1.896 177.168 175.510 -0.396 0.000 1.030 62 N CA 1.813 54.361 53.050 -0.836 0.000 0.849 62 N CB -0.966 37.040 38.487 -0.802 0.000 1.012 62 N HN 0.774 nan 8.380 nan 0.000 0.423 63 G N -0.970 107.727 108.800 -0.173 0.000 2.422 63 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 63 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 63 G C 1.448 176.359 174.900 0.019 0.000 1.146 63 G CA 0.800 45.858 45.100 -0.070 0.000 0.769 63 G HN 0.458 nan 8.290 nan 0.000 0.547 64 G N 1.004 109.846 108.800 0.069 0.000 2.402 64 G HA2 0.099 4.059 3.960 0.000 0.000 0.216 64 G HA3 0.099 4.059 3.960 0.000 0.000 0.216 64 G C 2.046 177.048 174.900 0.170 0.000 1.162 64 G CA 1.409 46.605 45.100 0.160 0.000 0.777 64 G HN 0.596 nan 8.290 nan 0.000 0.539 65 A N 1.390 124.281 122.820 0.120 0.000 1.902 65 A HA -0.061 4.259 4.320 0.000 0.000 0.217 65 A C 2.743 180.324 177.584 -0.004 0.000 1.181 65 A CA 2.677 54.737 52.037 0.039 0.000 0.623 65 A CB -0.766 18.323 19.000 0.147 0.000 0.818 65 A HN 0.764 nan 8.150 nan 0.000 0.443 66 S N -1.620 114.057 115.700 -0.039 0.000 2.428 66 S HA -0.108 4.362 4.470 0.000 0.000 0.230 66 S C 1.786 176.406 174.600 0.035 0.000 1.014 66 S CA 1.202 59.381 58.200 -0.036 0.000 0.957 66 S CB -0.660 62.489 63.200 -0.085 0.000 0.784 66 S HN 0.479 nan 8.310 nan 0.000 0.499 67 F N 2.245 122.170 119.950 -0.040 0.000 2.186 67 F HA 0.186 4.713 4.527 0.000 0.000 0.299 67 F C 1.846 177.636 175.800 -0.016 0.000 1.090 67 F CA 0.924 58.914 58.000 -0.017 0.000 1.307 67 F CB -0.266 38.737 39.000 0.005 0.000 1.019 67 F HN 0.146 nan 8.300 nan 0.000 0.489 68 I N -0.007 120.605 120.570 0.069 0.000 2.361 68 I HA -0.294 3.876 4.170 0.000 0.000 0.251 68 I C 2.526 178.589 176.117 -0.090 0.000 1.133 68 I CA 1.153 62.438 61.300 -0.026 0.000 1.413 68 I CB -0.771 37.203 38.000 -0.044 0.000 1.073 68 I HN 0.202 nan 8.210 nan 0.000 0.424 69 A N 0.503 123.277 122.820 -0.078 0.000 2.066 69 A HA 0.317 4.637 4.320 0.000 0.000 0.218 69 A C 1.312 178.824 177.584 -0.119 0.000 1.157 69 A CA 0.942 52.935 52.037 -0.073 0.000 0.670 69 A CB -0.627 18.348 19.000 -0.040 0.000 0.804 69 A HN 0.538 nan 8.150 nan 0.000 0.453 70 G N -1.040 107.641 108.800 -0.199 0.000 2.785 70 G HA2 -0.130 3.831 3.960 0.000 0.000 0.686 70 G HA3 -0.130 3.831 3.960 0.000 0.000 0.686 70 G C 0.137 174.929 174.900 -0.179 0.000 1.155 70 G CA -0.047 44.891 45.100 -0.270 0.000 0.760 70 G HN 0.203 nan 8.290 nan 0.000 0.624 71 K N 0.721 121.006 120.400 -0.191 0.000 2.362 71 K HA -0.024 4.296 4.320 0.000 0.000 0.200 71 K C 2.345 178.911 176.600 -0.056 0.000 1.046 71 K CA 1.178 57.419 56.287 -0.078 0.000 0.952 71 K CB 0.094 32.580 32.500 -0.023 0.000 0.753 71 K HN 0.719 nan 8.250 nan 0.000 0.466 72 G N 1.024 109.783 108.800 -0.069 0.000 3.042 72 G HA2 0.012 3.972 3.960 0.000 0.000 0.212 72 G HA3 0.012 3.972 3.960 0.000 0.000 0.212 72 G C 0.279 175.155 174.900 -0.040 0.000 1.166 72 G CA -0.285 44.788 45.100 -0.045 0.000 0.767 72 G HN 0.063 nan 8.290 nan 0.000 0.546 73 V N 0.791 120.677 119.914 -0.047 0.000 2.715 73 V HA 0.560 4.680 4.120 0.000 0.000 0.299 73 V C 0.257 176.336 176.094 -0.024 0.000 1.054 73 V CA 0.087 62.366 62.300 -0.034 0.000 1.077 73 V CB 0.994 32.796 31.823 -0.035 0.000 0.972 73 V HN 0.348 nan 8.190 nan 0.000 0.484 74 K N 3.820 124.210 120.400 -0.016 0.000 2.316 74 K HA 0.787 5.107 4.320 0.000 0.000 0.267 74 K C -0.084 176.512 176.600 -0.007 0.000 1.025 74 K CA 0.147 56.427 56.287 -0.011 0.000 0.896 74 K CB 0.992 nan 32.500 nan 0.000 1.124 74 K HN 1.354 nan 8.250 nan 0.000 0.451 75 S N 1.007 116.703 115.700 -0.007 0.000 2.422 75 S HA 0.509 4.979 4.470 0.000 0.000 0.308 75 S C 1.148 175.750 174.600 0.003 0.000 1.097 75 S CA 0.082 58.282 58.200 -0.001 0.000 1.099 75 S CB -0.061 nan 63.200 nan 0.000 0.976 75 S HN 0.880 nan 8.310 nan 0.000 0.471 76 D N 2.109 122.514 120.400 0.008 0.000 2.075 76 D HA 0.166 4.806 4.640 0.000 0.000 0.196 76 D C 1.266 177.574 176.300 0.013 0.000 0.985 76 D CA 1.844 55.850 54.000 0.010 0.000 0.834 76 D CB -1.086 39.722 40.800 0.013 0.000 0.987 76 D HN 1.230 nan 8.370 nan 0.000 0.452 77 V N -1.760 118.166 119.914 0.019 0.000 3.003 77 V HA 0.536 4.656 4.120 0.000 0.000 0.305 77 V C -2.633 173.476 176.094 0.025 0.000 1.078 77 V CA -1.853 60.462 62.300 0.025 0.000 1.083 77 V CB 0.874 32.718 31.823 0.035 0.000 1.039 77 V HN 0.151 nan 8.190 nan 0.000 0.481 78 P HA 0.155 nan 4.420 nan 0.000 0.263 78 P C -0.146 177.177 177.300 0.038 0.000 1.195 78 P CA 0.444 63.561 63.100 0.028 0.000 0.762 78 P CB 0.233 31.954 31.700 0.035 0.000 0.799 79 Q N 1.537 121.345 119.800 0.015 0.000 2.452 79 Q HA -0.197 4.143 4.340 0.000 0.000 0.248 79 Q C 1.579 177.591 176.000 0.020 0.000 0.874 79 Q CA 1.451 57.255 55.803 0.001 0.000 1.208 79 Q CB -2.461 26.317 28.738 0.067 0.000 1.569 79 Q HN 0.770 nan 8.270 nan 0.000 0.579 80 G N 0.516 109.331 108.800 0.023 0.000 2.513 80 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 80 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 80 G C 1.360 176.277 174.900 0.029 0.000 1.160 80 G CA 2.034 47.156 45.100 0.036 0.000 0.767 80 G HN 0.640 nan 8.290 nan 0.000 0.571 81 A N 0.947 123.763 122.820 -0.007 0.000 1.898 81 A HA 0.348 4.668 4.320 0.000 0.000 0.216 81 A C 2.831 180.400 177.584 -0.025 0.000 1.181 81 A CA 2.169 54.194 52.037 -0.019 0.000 0.620 81 A CB -0.760 18.216 19.000 -0.041 0.000 0.819 81 A HN 0.872 nan 8.150 nan 0.000 0.442 82 A N -0.119 122.645 122.820 -0.092 0.000 1.933 82 A HA -0.072 4.248 4.320 0.000 0.000 0.218 82 A C 2.112 179.781 177.584 0.142 0.000 1.175 82 A CA 1.494 53.420 52.037 -0.185 0.000 0.628 82 A CB -0.564 17.974 19.000 -0.769 0.000 0.814 82 A HN 0.496 nan 8.150 nan 0.000 0.444 83 I N -0.526 120.178 120.570 0.223 0.000 2.202 83 I HA -0.250 3.920 4.170 0.000 0.000 0.242 83 I C 2.374 178.612 176.117 0.201 0.000 1.091 83 I CA 1.143 62.630 61.300 0.312 0.000 1.368 83 I CB -0.283 37.848 38.000 0.218 0.000 1.058 83 I HN 0.294 nan 8.210 nan 0.000 0.410 84 L N 0.184 121.482 121.223 0.126 0.000 2.046 84 L HA -0.131 4.209 4.340 0.000 0.000 0.208 84 L C 2.640 179.559 176.870 0.081 0.000 1.077 84 L CA 1.614 56.512 54.840 0.097 0.000 0.747 84 L CB -1.098 40.995 42.059 0.058 0.000 0.896 84 L HN 0.306 nan 8.230 nan 0.000 0.432 85 G N -0.651 108.180 108.800 0.051 0.000 2.408 85 G HA2 -0.186 3.775 3.960 0.000 0.000 0.217 85 G HA3 -0.186 3.775 3.960 0.000 0.000 0.217 85 G C 1.746 176.611 174.900 -0.058 0.000 1.150 85 G CA 0.734 45.830 45.100 -0.006 0.000 0.776 85 G HN 0.456 nan 8.290 nan 0.000 0.542 86 A N 0.612 123.467 122.820 0.058 0.000 1.929 86 A HA 0.158 4.478 4.320 0.000 0.000 0.216 86 A C 2.349 180.062 177.584 0.215 0.000 1.176 86 A CA 0.914 53.008 52.037 0.096 0.000 0.628 86 A CB -0.267 18.980 19.000 0.411 0.000 0.816 86 A HN 0.361 nan 8.150 nan 0.000 0.444 87 I N -0.762 119.934 120.570 0.209 0.000 2.226 87 I HA -0.213 3.958 4.170 0.000 0.000 0.245 87 I C 2.849 179.036 176.117 0.116 0.000 1.100 87 I CA 1.511 62.906 61.300 0.157 0.000 1.374 87 I CB -0.187 37.927 38.000 0.191 0.000 1.057 87 I HN 0.415 nan 8.210 nan 0.000 0.413 88 S N 0.717 116.494 115.700 0.130 0.000 2.355 88 S HA -0.120 4.350 4.470 0.000 0.000 0.222 88 S C 2.190 176.857 174.600 0.111 0.000 1.031 88 S CA 1.549 59.842 58.200 0.155 0.000 0.993 88 S CB -0.704 62.541 63.200 0.076 0.000 0.859 88 S HN 0.534 nan 8.310 nan 0.000 0.453 89 G N 0.895 109.669 108.800 -0.044 0.000 2.469 89 G HA2 -0.137 3.824 3.960 0.000 0.000 0.219 89 G HA3 -0.137 3.824 3.960 0.000 0.000 0.219 89 G C 1.661 176.680 174.900 0.199 0.000 1.150 89 G CA 1.128 46.209 45.100 -0.032 0.000 0.763 89 G HN 0.715 nan 8.290 nan 0.000 0.561 90 A N 0.382 123.253 122.820 0.085 0.000 1.898 90 A HA -0.016 4.304 4.320 0.000 0.000 0.216 90 A C 2.029 179.654 177.584 0.069 0.000 1.181 90 A CA 1.842 53.856 52.037 -0.038 0.000 0.620 90 A CB -0.736 17.960 19.000 -0.506 0.000 0.819 90 A HN 0.531 nan 8.150 nan 0.000 0.442 91 H N -2.082 117.061 119.070 0.121 0.000 2.319 91 H HA -0.217 4.339 4.556 0.000 0.000 0.297 91 H C 2.168 177.618 175.328 0.203 0.000 1.097 91 H CA 2.015 58.144 56.048 0.135 0.000 1.285 91 H CB -0.205 29.611 29.762 0.091 0.000 1.368 91 H HN 0.752 nan 8.280 nan 0.000 0.495 92 H N 0.214 119.422 119.070 0.230 0.000 2.353 92 H HA -0.141 4.416 4.556 0.001 0.000 0.298 92 H C 2.169 177.599 175.328 0.170 0.000 1.103 92 H CA 1.759 57.916 56.048 0.182 0.000 1.293 92 H CB -0.391 29.463 29.762 0.153 0.000 1.372 92 H HN 0.123 nan 8.280 nan 0.000 0.501 93 V N 0.498 120.495 119.914 0.137 0.000 2.343 93 V HA -0.289 3.832 4.120 0.000 0.000 0.247 93 V C 2.390 178.455 176.094 -0.048 0.000 1.051 93 V CA 2.208 64.506 62.300 -0.003 0.000 1.036 93 V CB -0.620 31.207 31.823 0.007 0.000 0.654 93 V HN 0.642 nan 8.190 nan 0.000 0.451 94 H N -0.633 118.435 119.070 -0.003 0.000 2.421 94 H HA -0.170 4.386 4.556 0.000 0.000 0.298 94 H C 2.426 177.788 175.328 0.058 0.000 1.087 94 H CA 2.037 58.100 56.048 0.024 0.000 1.330 94 H CB 0.191 29.987 29.762 0.058 0.000 1.388 94 H HN 0.415 nan 8.280 nan 0.000 0.526 95 Q N 0.075 119.982 119.800 0.178 0.000 2.137 95 Q HA -0.049 4.292 4.340 0.000 0.000 0.198 95 Q C 1.910 177.995 176.000 0.142 0.000 0.960 95 Q CA 1.060 56.949 55.803 0.144 0.000 0.847 95 Q CB 0.204 29.005 28.738 0.104 0.000 0.915 95 Q HN 0.200 nan 8.270 nan 0.000 0.448 96 M N -0.927 118.689 119.600 0.027 0.000 2.486 96 M HA 0.283 4.763 4.480 0.000 0.000 0.264 96 M C 1.934 178.374 176.300 0.233 0.000 1.125 96 M CA 0.923 56.308 55.300 0.142 0.000 1.144 96 M CB -1.028 31.567 32.600 -0.009 0.000 1.353 96 M HN 0.290 nan 8.290 nan 0.000 0.466 97 A N 1.707 124.575 122.820 0.079 0.000 1.865 97 A HA -0.219 4.102 4.320 0.000 0.000 0.217 97 A C 2.060 179.683 177.584 0.066 0.000 1.191 97 A CA 2.199 54.270 52.037 0.058 0.000 0.623 97 A CB -0.888 18.088 19.000 -0.040 0.000 0.826 97 A HN 0.672 nan 8.150 nan 0.000 0.444 98 E N -0.969 119.201 120.200 -0.051 0.000 2.204 98 E HA -0.261 4.089 4.350 0.000 0.000 0.195 98 E C 1.510 177.977 176.600 -0.222 0.000 0.990 98 E CA 1.410 57.713 56.400 -0.163 0.000 0.821 98 E CB -0.650 28.889 29.700 -0.268 0.000 0.750 98 E HN 0.803 nan 8.360 nan 0.000 0.477 99 H N -1.006 118.094 119.070 0.051 0.000 2.529 99 H HA -0.006 4.551 4.556 0.001 0.000 0.277 99 H C 0.920 176.205 175.328 -0.072 0.000 0.999 99 H CA 0.891 56.924 56.048 -0.025 0.000 1.256 99 H CB -0.026 29.695 29.762 -0.069 0.000 1.402 99 H HN 0.336 nan 8.280 nan 0.000 0.566 100 Y N 0.424 120.760 120.300 0.060 0.000 2.544 100 Y HA 0.097 4.647 4.550 0.000 0.000 0.286 100 Y C 1.838 177.754 175.900 0.026 0.000 1.141 100 Y CA 0.611 58.734 58.100 0.039 0.000 1.299 100 Y CB 0.522 38.998 38.460 0.027 0.000 1.030 100 Y HN 0.323 nan 8.280 nan 0.000 0.543 101 G N 0.586 109.467 108.800 0.135 0.000 2.132 101 G HA2 -0.215 3.746 3.960 0.000 0.000 0.234 101 G HA3 -0.215 3.746 3.960 0.000 0.000 0.234 101 G C -0.259 174.764 174.900 0.206 0.000 0.989 101 G CA 0.160 45.332 45.100 0.119 0.000 0.676 101 G HN 0.457 nan 8.290 nan 0.000 0.522 102 V N -2.971 117.047 119.914 0.173 0.000 2.823 102 V HA 0.953 5.074 4.120 0.000 0.000 0.312 102 V C -2.569 173.600 176.094 0.126 0.000 1.072 102 V CA -2.810 59.580 62.300 0.150 0.000 0.937 102 V CB 2.478 34.342 31.823 0.068 0.000 1.013 102 V HN 0.080 nan 8.190 nan 0.000 0.430 103 P HA 0.496 nan 4.420 nan 0.000 0.286 103 P C -0.913 176.398 177.300 0.018 0.000 1.269 103 P CA -0.257 62.892 63.100 0.082 0.000 0.787 103 P CB 1.543 33.305 31.700 0.102 0.000 0.920 104 V N 5.078 124.981 119.914 -0.019 0.000 2.638 104 V HA 0.397 4.518 4.120 0.000 0.000 0.306 104 V C 0.231 176.280 176.094 -0.074 0.000 1.052 104 V CA -0.626 61.647 62.300 -0.044 0.000 0.885 104 V CB 2.207 33.990 31.823 -0.067 0.000 0.999 104 V HN 0.422 nan 8.190 nan 0.000 0.424 105 I N 4.876 125.408 120.570 -0.065 0.000 2.359 105 I HA 0.402 4.572 4.170 0.000 0.000 0.294 105 I C -0.918 175.177 176.117 -0.036 0.000 0.987 105 I CA -0.656 60.602 61.300 -0.070 0.000 1.225 105 I CB 1.696 39.640 38.000 -0.093 0.000 1.366 105 I HN 0.337 nan 8.210 nan 0.000 0.466 106 L N 7.523 128.735 121.223 -0.018 0.000 2.313 106 L HA 0.519 4.859 4.340 0.000 0.000 0.283 106 L C -0.831 176.210 176.870 0.285 0.000 1.013 106 L CA -0.155 54.706 54.840 0.034 0.000 0.816 106 L CB 0.974 42.951 42.059 -0.137 0.000 1.236 106 L HN 0.537 nan 8.230 nan 0.000 0.419 107 H N 0.998 120.180 119.070 0.186 0.000 2.980 107 H HA 0.746 5.303 4.556 0.001 0.000 0.367 107 H C -1.041 174.392 175.328 0.175 0.000 1.206 107 H CA -0.245 55.908 56.048 0.175 0.000 1.126 107 H CB 1.784 31.581 29.762 0.059 0.000 1.838 107 H HN 0.657 nan 8.280 nan 0.000 0.552 108 T N 0.975 115.256 114.554 -0.454 0.000 2.855 108 T HA 0.360 4.711 4.350 0.000 0.000 0.281 108 T C -0.084 174.305 174.700 -0.518 0.000 1.007 108 T CA -1.004 60.889 62.100 -0.344 0.000 1.009 108 T CB 1.860 70.432 68.868 -0.492 0.000 0.983 108 T HN 0.481 nan 8.240 nan 0.000 0.455 109 D N -0.119 120.258 120.400 -0.038 0.000 2.433 109 D HA 0.124 4.765 4.640 0.000 0.000 0.255 109 D C 0.374 176.774 176.300 0.167 0.000 1.226 109 D CA -0.470 53.576 54.000 0.076 0.000 1.015 109 D CB 0.320 41.248 40.800 0.212 0.000 1.091 109 D HN 0.586 nan 8.370 nan 0.000 0.527 110 H N -0.091 119.105 119.070 0.210 0.000 3.167 110 H HA -0.133 4.423 4.556 0.001 0.000 0.263 110 H C -0.124 175.320 175.328 0.194 0.000 0.830 110 H CA 0.527 56.675 56.048 0.167 0.000 1.436 110 H CB -0.229 29.615 29.762 0.137 0.000 1.325 110 H HN 0.106 nan 8.280 nan 0.000 0.520 111 C N 4.848 124.280 119.300 0.220 0.000 2.356 111 C HA 0.631 5.092 4.460 0.000 0.000 0.324 111 C C 0.694 175.738 174.990 0.091 0.000 1.167 111 C CA -0.300 58.838 59.018 0.201 0.000 1.420 111 C CB -0.983 26.814 27.740 0.096 0.000 2.036 111 C HN 0.901 nan 8.230 nan 0.000 0.435 112 A N 4.814 127.691 122.820 0.094 0.000 2.280 112 A HA 0.351 4.671 4.320 0.000 0.000 0.268 112 A C 1.450 179.047 177.584 0.022 0.000 1.111 112 A CA -0.091 51.974 52.037 0.045 0.000 0.814 112 A CB 0.283 19.305 19.000 0.037 0.000 1.093 112 A HN 0.983 nan 8.150 nan 0.000 0.498 113 K N -0.012 120.395 120.400 0.011 0.000 2.032 113 K HA -0.168 4.152 4.320 0.000 0.000 0.209 113 K C 2.138 178.751 176.600 0.021 0.000 1.048 113 K CA 2.305 58.598 56.287 0.010 0.000 0.927 113 K CB -0.437 32.072 32.500 0.015 0.000 0.712 113 K HN 0.684 nan 8.250 nan 0.000 0.441 114 K N 0.918 121.331 120.400 0.022 0.000 2.362 114 K HA -0.088 4.233 4.320 0.000 0.000 0.202 114 K C 1.740 178.360 176.600 0.035 0.000 1.045 114 K CA 1.824 58.125 56.287 0.024 0.000 0.936 114 K CB -0.717 31.790 32.500 0.013 0.000 0.747 114 K HN 0.320 nan 8.250 nan 0.000 0.467 115 L N -0.108 121.145 121.223 0.050 0.000 2.728 115 L HA 0.253 4.593 4.340 0.000 0.000 0.238 115 L C 1.905 178.851 176.870 0.125 0.000 1.143 115 L CA -0.123 54.770 54.840 0.089 0.000 0.937 115 L CB 0.051 42.181 42.059 0.119 0.000 1.225 115 L HN 0.180 nan 8.230 nan 0.000 0.507 116 L N 0.719 121.979 121.223 0.062 0.000 2.127 116 L HA -0.154 4.186 4.340 0.000 0.000 0.211 116 L C -0.292 176.625 176.870 0.078 0.000 1.089 116 L CA 1.301 56.154 54.840 0.022 0.000 0.757 116 L CB -1.562 40.500 42.059 0.006 0.000 0.899 116 L HN 0.252 nan 8.230 nan 0.000 0.434 117 P HA -0.238 nan 4.420 nan 0.000 0.218 117 P C 1.110 178.500 177.300 0.150 0.000 1.146 117 P CA 1.204 64.370 63.100 0.110 0.000 0.813 117 P CB -0.127 31.627 31.700 0.090 0.000 0.778 118 W N 0.580 121.849 121.300 -0.052 0.000 2.333 118 W HA -0.174 4.486 4.660 0.001 0.000 0.316 118 W C 1.743 178.179 176.519 -0.138 0.000 1.215 118 W CA 1.294 58.588 57.345 -0.084 0.000 1.278 118 W CB -1.005 28.400 29.460 -0.093 0.000 1.154 118 W HN -0.192 nan 8.180 nan 0.000 0.486 119 I N 0.778 121.198 120.570 -0.250 0.000 2.500 119 I HA -0.190 3.980 4.170 0.000 0.000 0.252 119 I C 1.924 177.918 176.117 -0.206 0.000 1.142 119 I CA 1.363 62.346 61.300 -0.528 0.000 1.451 119 I CB -1.592 36.072 38.000 -0.559 0.000 1.093 119 I HN -0.044 nan 8.210 nan 0.000 0.430 120 D N 1.045 121.444 120.400 -0.003 0.000 2.104 120 D HA -0.152 4.488 4.640 0.000 0.000 0.194 120 D C 2.241 178.553 176.300 0.020 0.000 0.994 120 D CA 1.703 55.740 54.000 0.062 0.000 0.830 120 D CB -0.439 40.414 40.800 0.089 0.000 0.959 120 D HN 0.371 nan 8.370 nan 0.000 0.452 121 G N 0.471 109.285 108.800 0.022 0.000 2.448 121 G HA2 -0.127 3.834 3.960 0.000 0.000 0.218 121 G HA3 -0.127 3.834 3.960 0.000 0.000 0.218 121 G C 1.802 176.713 174.900 0.018 0.000 1.135 121 G CA 0.062 45.187 45.100 0.042 0.000 0.784 121 G HN 0.240 nan 8.290 nan 0.000 0.543 122 L N -0.141 121.030 121.223 -0.087 0.000 2.141 122 L HA 0.058 4.399 4.340 0.000 0.000 0.209 122 L C 2.757 179.647 176.870 0.032 0.000 1.094 122 L CA 0.420 55.209 54.840 -0.085 0.000 0.763 122 L CB -0.296 41.531 42.059 -0.387 0.000 0.908 122 L HN 0.185 nan 8.230 nan 0.000 0.437 123 L N -0.740 120.486 121.223 0.004 0.000 2.109 123 L HA -0.160 4.181 4.340 0.000 0.000 0.207 123 L C 2.187 179.104 176.870 0.079 0.000 1.086 123 L CA 0.698 55.585 54.840 0.079 0.000 0.760 123 L CB -0.573 41.526 42.059 0.067 0.000 0.910 123 L HN 0.228 nan 8.230 nan 0.000 0.437 124 D N 0.697 121.134 120.400 0.062 0.000 2.116 124 D HA -0.223 4.417 4.640 0.000 0.000 0.193 124 D C 2.227 178.589 176.300 0.102 0.000 0.998 124 D CA 1.749 55.791 54.000 0.071 0.000 0.836 124 D CB -0.084 40.754 40.800 0.062 0.000 0.951 124 D HN 0.320 nan 8.370 nan 0.000 0.449 125 A N 0.603 123.494 122.820 0.119 0.000 1.902 125 A HA -0.034 4.286 4.320 0.000 0.000 0.217 125 A C 2.399 180.097 177.584 0.191 0.000 1.181 125 A CA 2.188 54.319 52.037 0.156 0.000 0.623 125 A CB -1.073 18.026 19.000 0.164 0.000 0.818 125 A HN 0.318 nan 8.150 nan 0.000 0.443 126 G N -0.587 108.326 108.800 0.189 0.000 2.422 126 G HA2 -0.192 3.769 3.960 0.000 0.000 0.218 126 G HA3 -0.192 3.769 3.960 0.000 0.000 0.218 126 G C 1.414 176.453 174.900 0.232 0.000 1.146 126 G CA 0.996 46.227 45.100 0.219 0.000 0.769 126 G HN 0.650 nan 8.290 nan 0.000 0.547 127 E N 0.289 120.588 120.200 0.164 0.000 2.077 127 E HA -0.098 4.252 4.350 0.000 0.000 0.193 127 E C 2.521 179.247 176.600 0.210 0.000 0.989 127 E CA 1.029 57.523 56.400 0.157 0.000 0.800 127 E CB -0.053 29.698 29.700 0.085 0.000 0.746 127 E HN 0.354 nan 8.360 nan 0.000 0.452 128 K N -0.250 120.256 120.400 0.177 0.000 2.009 128 K HA -0.221 4.099 4.320 0.000 0.000 0.210 128 K C 2.191 178.896 176.600 0.175 0.000 1.049 128 K CA 1.658 58.038 56.287 0.155 0.000 0.929 128 K CB -0.276 32.304 32.500 0.134 0.000 0.714 128 K HN 0.184 nan 8.250 nan 0.000 0.440 129 H N -0.673 118.475 119.070 0.130 0.000 2.387 129 H HA -0.153 4.403 4.556 0.000 0.000 0.299 129 H C 1.781 177.184 175.328 0.126 0.000 1.099 129 H CA 1.821 57.932 56.048 0.105 0.000 1.315 129 H CB -0.036 29.771 29.762 0.076 0.000 1.380 129 H HN 0.224 nan 8.280 nan 0.000 0.513 130 F N 0.380 120.406 119.950 0.127 0.000 2.206 130 F HA 0.000 4.527 4.527 0.000 0.000 0.298 130 F C 2.422 178.228 175.800 0.010 0.000 1.090 130 F CA 1.049 59.096 58.000 0.077 0.000 1.323 130 F CB -0.590 38.465 39.000 0.092 0.000 1.028 130 F HN 0.260 nan 8.300 nan 0.000 0.492 131 A N 0.525 123.446 122.820 0.167 0.000 1.883 131 A HA -0.115 4.205 4.320 0.000 0.000 0.217 131 A C 2.378 179.912 177.584 -0.082 0.000 1.186 131 A CA 1.906 53.970 52.037 0.046 0.000 0.624 131 A CB -1.545 17.507 19.000 0.087 0.000 0.822 131 A HN 0.472 nan 8.150 nan 0.000 0.444 132 A N -1.075 121.683 122.820 -0.103 0.000 1.968 132 A HA 0.036 4.357 4.320 0.000 0.000 0.217 132 A C 2.197 179.653 177.584 -0.214 0.000 1.169 132 A CA 2.277 54.224 52.037 -0.150 0.000 0.638 132 A CB -0.664 18.241 19.000 -0.158 0.000 0.812 132 A HN 0.848 nan 8.150 nan 0.000 0.446 133 T N -6.345 108.029 114.554 -0.299 0.000 3.004 133 T HA 0.434 4.784 4.350 0.000 0.000 0.266 133 T C 1.298 175.838 174.700 -0.267 0.000 0.986 133 T CA 1.070 63.009 62.100 -0.268 0.000 0.902 133 T CB 0.388 69.062 68.868 -0.324 0.000 1.118 133 T HN 1.683 nan 8.240 nan 0.000 0.522 134 G N 1.359 109.892 108.800 -0.444 0.000 2.148 134 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 134 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 134 G C -0.143 174.454 174.900 -0.505 0.000 0.981 134 G CA 0.378 45.095 45.100 -0.637 0.000 0.670 134 G HN 0.721 nan 8.290 nan 0.000 0.528 135 K N 0.384 120.669 120.400 -0.192 0.000 2.502 135 K HA 0.472 4.792 4.320 0.000 0.000 0.257 135 K C -2.654 174.222 176.600 0.459 0.000 0.938 135 K CA -1.993 54.406 56.287 0.188 0.000 0.819 135 K CB 3.331 35.946 32.500 0.191 0.000 1.333 135 K HN -0.000 nan 8.250 nan 0.000 0.434 136 P HA 0.011 nan 4.420 nan 0.000 0.274 136 P C 0.300 177.737 177.300 0.229 0.000 1.256 136 P CA -0.411 62.924 63.100 0.392 0.000 0.795 136 P CB 0.819 32.663 31.700 0.239 0.000 1.038 137 L N 0.290 121.539 121.223 0.043 0.000 2.095 137 L HA 0.205 4.545 4.340 0.000 0.000 0.204 137 L C 0.694 177.472 176.870 -0.153 0.000 1.080 137 L CA 1.554 56.193 54.840 -0.334 0.000 0.759 137 L CB -0.599 41.271 42.059 -0.315 0.000 0.914 137 L HN 0.175 nan 8.230 nan 0.000 0.439 138 F N -1.327 118.620 119.950 -0.004 0.000 2.470 138 F HA 0.304 4.832 4.527 0.000 0.000 0.329 138 F C 1.726 177.479 175.800 -0.078 0.000 1.072 138 F CA -0.205 57.764 58.000 -0.052 0.000 0.989 138 F CB 1.561 40.444 39.000 -0.195 0.000 1.193 138 F HN -0.268 nan 8.300 nan 0.000 0.481 139 S N 0.090 115.850 115.700 0.100 0.000 2.395 139 S HA 0.001 4.472 4.470 0.000 0.000 0.225 139 S C 0.158 174.775 174.600 0.028 0.000 1.027 139 S CA 0.823 59.050 58.200 0.045 0.000 0.965 139 S CB -0.160 63.050 63.200 0.017 0.000 0.812 139 S HN 0.638 nan 8.310 nan 0.000 0.482 140 S N 0.420 116.137 115.700 0.028 0.000 2.565 140 S HA 0.598 5.068 4.470 0.000 0.000 0.269 140 S C -1.643 172.837 174.600 -0.199 0.000 1.153 140 S CA -1.035 57.178 58.200 0.022 0.000 0.835 140 S CB 1.542 64.895 63.200 0.255 0.000 1.122 140 S HN 0.225 nan 8.310 nan 0.000 0.462 141 H N 0.862 119.946 119.070 0.024 0.000 2.747 141 H HA 0.519 5.075 4.556 0.001 0.000 0.371 141 H C -0.984 174.278 175.328 -0.111 0.000 1.161 141 H CA -0.786 55.113 56.048 -0.249 0.000 1.167 141 H CB 1.881 31.460 29.762 -0.305 0.000 1.732 141 H HN 0.769 nan 8.280 nan 0.000 0.544 142 M N 3.317 122.853 119.600 -0.106 0.000 2.113 142 M HA 0.407 4.887 4.480 0.000 0.000 0.352 142 M C -1.214 175.048 176.300 -0.063 0.000 1.170 142 M CA -0.460 54.840 55.300 0.001 0.000 1.053 142 M CB 0.248 32.853 32.600 0.009 0.000 1.601 142 M HN 0.432 nan 8.290 nan 0.000 0.459 143 I N 4.386 124.928 120.570 -0.046 0.000 2.382 143 I HA 0.249 4.420 4.170 0.000 0.000 0.286 143 I C -0.831 175.271 176.117 -0.025 0.000 1.002 143 I CA -0.552 60.692 61.300 -0.093 0.000 1.135 143 I CB 1.585 39.475 38.000 -0.183 0.000 1.288 143 I HN 0.574 nan 8.210 nan 0.000 0.448 144 D N 8.104 128.511 120.400 0.012 0.000 2.472 144 D HA 0.329 4.969 4.640 0.000 0.000 0.234 144 D C -0.195 176.126 176.300 0.035 0.000 1.088 144 D CA -0.185 53.848 54.000 0.055 0.000 0.882 144 D CB 0.972 41.872 40.800 0.168 0.000 1.037 144 D HN 0.427 nan 8.370 nan 0.000 0.520 145 L N 2.861 124.095 121.223 0.018 0.000 3.141 145 L HA 0.108 4.448 4.340 0.000 0.000 0.267 145 L C 1.780 178.661 176.870 0.018 0.000 1.281 145 L CA -0.167 54.681 54.840 0.014 0.000 1.037 145 L CB 0.281 42.345 42.059 0.009 0.000 1.407 145 L HN 0.271 nan 8.230 nan 0.000 0.566 146 S N -1.739 113.973 115.700 0.020 0.000 2.507 146 S HA -0.064 4.406 4.470 0.000 0.000 0.235 146 S C 1.392 175.995 174.600 0.006 0.000 0.988 146 S CA 0.610 58.819 58.200 0.014 0.000 0.944 146 S CB 0.024 63.230 63.200 0.010 0.000 0.762 146 S HN 0.326 nan 8.310 nan 0.000 0.526 147 E N 0.970 121.173 120.200 0.005 0.000 2.474 147 E HA 0.249 4.600 4.350 0.000 0.000 0.195 147 E C 0.292 176.894 176.600 0.003 0.000 1.039 147 E CA 0.213 56.612 56.400 -0.001 0.000 0.881 147 E CB 0.078 29.775 29.700 -0.005 0.000 0.970 147 E HN 0.623 nan 8.360 nan 0.000 0.486 148 E N 0.520 120.725 120.200 0.009 0.000 2.292 148 E HA 0.184 4.535 4.350 0.000 0.000 0.258 148 E C 0.362 176.969 176.600 0.012 0.000 1.115 148 E CA -0.353 56.054 56.400 0.011 0.000 0.929 148 E CB 0.667 30.378 29.700 0.018 0.000 1.161 148 E HN 0.000 nan 8.360 nan 0.000 0.453 149 S N 0.024 115.731 115.700 0.011 0.000 2.584 149 S HA -0.016 4.454 4.470 0.000 0.000 0.270 149 S C 1.187 175.799 174.600 0.020 0.000 1.346 149 S CA -0.555 57.648 58.200 0.006 0.000 1.018 149 S CB 0.487 63.686 63.200 -0.001 0.000 0.899 149 S HN 0.491 nan 8.310 nan 0.000 0.542 150 L N 1.648 122.879 121.223 0.014 0.000 2.042 150 L HA -0.131 4.209 4.340 0.000 0.000 0.210 150 L C 2.838 179.780 176.870 0.121 0.000 1.076 150 L CA 2.373 57.246 54.840 0.055 0.000 0.749 150 L CB -1.153 40.917 42.059 0.018 0.000 0.893 150 L HN 1.021 nan 8.230 nan 0.000 0.432 151 Q N -0.605 119.236 119.800 0.070 0.000 2.061 151 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 151 Q C 2.178 178.244 176.000 0.110 0.000 0.984 151 Q CA 2.201 58.086 55.803 0.138 0.000 0.846 151 Q CB -0.186 28.586 28.738 0.056 0.000 0.902 151 Q HN 0.732 nan 8.270 nan 0.000 0.421 152 E N 0.165 120.403 120.200 0.064 0.000 2.106 152 E HA -0.231 4.119 4.350 0.000 0.000 0.192 152 E C 1.841 178.472 176.600 0.052 0.000 0.984 152 E CA 1.310 57.740 56.400 0.051 0.000 0.806 152 E CB -0.285 29.436 29.700 0.035 0.000 0.750 152 E HN 0.337 nan 8.360 nan 0.000 0.458 153 N N 0.859 119.590 118.700 0.052 0.000 2.021 153 N HA -0.197 4.544 4.740 0.000 0.000 0.198 153 N C 1.622 177.153 175.510 0.035 0.000 1.041 153 N CA 2.070 55.145 53.050 0.042 0.000 0.862 153 N CB -0.289 38.224 38.487 0.043 0.000 1.048 153 N HN 0.271 nan 8.380 nan 0.000 0.427 154 I N 1.203 121.802 120.570 0.048 0.000 2.439 154 I HA -0.084 4.087 4.170 0.000 0.000 0.251 154 I C 2.203 178.313 176.117 -0.012 0.000 1.139 154 I CA 0.821 62.117 61.300 -0.006 0.000 1.438 154 I CB -1.282 36.709 38.000 -0.014 0.000 1.085 154 I HN 0.318 nan 8.210 nan 0.000 0.427 155 E N 0.788 121.006 120.200 0.029 0.000 2.047 155 E HA -0.152 4.198 4.350 0.000 0.000 0.191 155 E C 2.389 179.012 176.600 0.039 0.000 0.987 155 E CA 1.082 57.496 56.400 0.024 0.000 0.799 155 E CB -0.008 29.715 29.700 0.039 0.000 0.752 155 E HN 0.393 nan 8.360 nan 0.000 0.449 156 I N 0.596 121.206 120.570 0.066 0.000 2.202 156 I HA -0.305 3.866 4.170 0.000 0.000 0.242 156 I C 2.461 178.688 176.117 0.184 0.000 1.091 156 I CA 0.547 61.928 61.300 0.135 0.000 1.368 156 I CB -0.260 37.818 38.000 0.131 0.000 1.058 156 I HN 0.257 nan 8.210 nan 0.000 0.410 157 C N 0.280 119.634 119.300 0.090 0.000 2.401 157 C HA -0.188 4.272 4.460 0.000 0.000 0.276 157 C C 3.190 178.221 174.990 0.068 0.000 1.233 157 C CA 1.436 60.495 59.018 0.069 0.000 1.753 157 C CB -1.111 26.621 27.740 -0.013 0.000 2.029 157 C HN 0.509 nan 8.230 nan 0.000 0.478 158 S N 0.518 116.225 115.700 0.011 0.000 2.368 158 S HA -0.135 4.336 4.470 0.000 0.000 0.225 158 S C 2.345 176.945 174.600 -0.000 0.000 1.030 158 S CA 1.981 60.167 58.200 -0.023 0.000 0.999 158 S CB -0.423 62.744 63.200 -0.056 0.000 0.844 158 S HN 0.839 nan 8.310 nan 0.000 0.459 159 K N 0.688 121.095 120.400 0.011 0.000 2.057 159 K HA -0.051 4.269 4.320 0.000 0.000 0.206 159 K C 1.762 178.288 176.600 -0.124 0.000 1.050 159 K CA 1.653 57.897 56.287 -0.072 0.000 0.935 159 K CB -1.466 30.966 32.500 -0.114 0.000 0.715 159 K HN 0.540 nan 8.250 nan 0.000 0.439 160 Y N -0.005 120.281 120.300 -0.024 0.000 2.224 160 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 160 Y C 2.315 178.209 175.900 -0.011 0.000 1.146 160 Y CA 1.270 59.360 58.100 -0.017 0.000 1.182 160 Y CB -0.203 38.246 38.460 -0.017 0.000 0.983 160 Y HN 0.223 nan 8.280 nan 0.000 0.524 161 L N 0.647 121.945 121.223 0.125 0.000 2.141 161 L HA -0.182 4.158 4.340 0.000 0.000 0.209 161 L C 1.950 178.834 176.870 0.025 0.000 1.094 161 L CA 1.719 56.603 54.840 0.073 0.000 0.763 161 L CB -0.561 41.529 42.059 0.050 0.000 0.908 161 L HN 0.273 nan 8.230 nan 0.000 0.437 162 E N -0.739 119.455 120.200 -0.010 0.000 2.106 162 E HA -0.263 4.088 4.350 0.000 0.000 0.192 162 E C 2.220 178.795 176.600 -0.042 0.000 0.984 162 E CA 1.062 57.443 56.400 -0.031 0.000 0.806 162 E CB -0.386 29.285 29.700 -0.048 0.000 0.750 162 E HN 0.500 nan 8.360 nan 0.000 0.458 163 R N 0.952 121.418 120.500 -0.057 0.000 2.075 163 R HA -0.055 4.285 4.340 0.000 0.000 0.232 163 R C 2.330 178.608 176.300 -0.038 0.000 1.126 163 R CA 1.296 57.359 56.100 -0.063 0.000 0.963 163 R CB -0.080 30.161 30.300 -0.098 0.000 0.858 163 R HN 0.147 nan 8.270 nan 0.000 0.435 164 M N 0.232 119.837 119.600 0.009 0.000 2.213 164 M HA -0.123 4.357 4.480 0.000 0.000 0.263 164 M C 2.271 178.557 176.300 -0.024 0.000 1.062 164 M CA 1.873 57.185 55.300 0.020 0.000 1.105 164 M CB -0.046 32.601 32.600 0.079 0.000 1.385 164 M HN 0.237 nan 8.290 nan 0.000 0.417 165 S N 0.020 115.708 115.700 -0.021 0.000 2.489 165 S HA -0.025 4.445 4.470 0.000 0.000 0.228 165 S C 1.677 176.234 174.600 -0.072 0.000 0.995 165 S CA 0.538 58.722 58.200 -0.027 0.000 0.934 165 S CB -0.197 63.001 63.200 -0.005 0.000 0.771 165 S HN 0.397 nan 8.310 nan 0.000 0.522 166 K N 1.300 121.637 120.400 -0.104 0.000 2.283 166 K HA 0.164 4.484 4.320 0.000 0.000 0.202 166 K C 1.292 177.688 176.600 -0.339 0.000 1.048 166 K CA 1.287 57.480 56.287 -0.157 0.000 0.948 166 K CB -0.285 32.133 32.500 -0.137 0.000 0.742 166 K HN 0.763 nan 8.250 nan 0.000 0.458 167 I N -4.101 116.227 120.570 -0.404 0.000 3.654 167 I HA 0.413 4.583 4.170 0.000 0.000 0.337 167 I C 0.367 176.312 176.117 -0.286 0.000 1.568 167 I CA -0.367 60.465 61.300 -0.780 0.000 1.115 167 I CB 0.550 38.079 38.000 -0.785 0.000 1.300 167 I HN 0.104 nan 8.210 nan 0.000 0.471 168 G N 1.601 110.326 108.800 -0.126 0.000 2.143 168 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 168 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 168 G C 0.033 174.942 174.900 0.015 0.000 0.991 168 G CA 0.327 45.428 45.100 0.002 0.000 0.689 168 G HN 0.481 nan 8.290 nan 0.000 0.522 169 M N 0.136 119.736 119.600 -0.000 0.000 2.368 169 M HA 0.509 4.989 4.480 0.000 0.000 0.311 169 M C 0.508 176.828 176.300 0.034 0.000 1.168 169 M CA -0.131 55.178 55.300 0.015 0.000 1.044 169 M CB 1.399 34.000 32.600 0.002 0.000 1.506 169 M HN 0.078 nan 8.290 nan 0.000 0.475 170 T N 1.897 116.479 114.554 0.047 0.000 2.859 170 T HA 0.600 4.951 4.350 0.000 0.000 0.281 170 T C -1.222 173.548 174.700 0.118 0.000 1.005 170 T CA -0.620 61.532 62.100 0.087 0.000 1.025 170 T CB 1.361 70.284 68.868 0.093 0.000 0.977 170 T HN 0.405 nan 8.240 nan 0.000 0.458 171 L N 2.689 124.007 121.223 0.158 0.000 2.322 171 L HA 0.564 4.904 4.340 0.000 0.000 0.281 171 L C -0.180 176.808 176.870 0.197 0.000 1.014 171 L CA -0.455 54.486 54.840 0.169 0.000 0.815 171 L CB 1.451 43.598 42.059 0.148 0.000 1.247 171 L HN 0.642 nan 8.230 nan 0.000 0.421 172 E N 5.750 126.069 120.200 0.199 0.000 2.156 172 E HA 0.476 4.826 4.350 0.000 0.000 0.279 172 E C -0.897 175.782 176.600 0.131 0.000 0.965 172 E CA -0.633 55.882 56.400 0.191 0.000 0.789 172 E CB 1.043 30.897 29.700 0.256 0.000 1.098 172 E HN 0.694 nan 8.360 nan 0.000 0.397 173 I N 0.329 120.967 120.570 0.113 0.000 3.023 173 I HA 0.623 4.793 4.170 0.000 0.000 0.312 173 I C -0.690 175.465 176.117 0.063 0.000 1.056 173 I CA -0.930 60.408 61.300 0.063 0.000 1.033 173 I CB 2.018 40.032 38.000 0.024 0.000 1.233 173 I HN 0.488 nan 8.210 nan 0.000 0.462 174 E N 2.987 123.209 120.200 0.036 0.000 2.248 174 E HA 0.614 4.964 4.350 0.000 0.000 0.267 174 E C -1.905 174.717 176.600 0.036 0.000 0.877 174 E CA -0.816 55.599 56.400 0.025 0.000 0.759 174 E CB 2.385 32.077 29.700 -0.013 0.000 1.182 174 E HN 0.650 nan 8.360 nan 0.000 0.418 175 L N 3.525 124.776 121.223 0.047 0.000 2.362 175 L HA 0.745 5.085 4.340 0.000 0.000 0.275 175 L C 0.315 177.202 176.870 0.029 0.000 0.998 175 L CA -0.435 54.434 54.840 0.048 0.000 0.820 175 L CB 1.786 43.889 42.059 0.073 0.000 1.270 175 L HN 0.894 nan 8.230 nan 0.000 0.415 195 L N -1.489 119.678 121.223 -0.093 0.000 2.591 195 L HA 0.608 4.949 4.340 0.000 0.000 0.228 195 L C 0.353 176.940 176.870 -0.471 0.000 1.133 195 L CA 0.886 55.535 54.840 -0.318 0.000 0.880 195 L CB -1.462 40.327 42.059 -0.450 0.000 1.033 195 L HN 0.505 nan 8.230 nan 0.000 0.450 196 Y N -0.801 119.489 120.300 -0.017 0.000 2.329 196 Y HA 0.549 5.099 4.550 0.000 0.000 0.328 196 Y C 0.356 176.248 175.900 -0.014 0.000 0.992 196 Y CA -1.048 57.046 58.100 -0.009 0.000 1.151 196 Y CB 1.668 40.120 38.460 -0.013 0.000 1.150 196 Y HN 0.013 nan 8.280 nan 0.000 0.450 197 T N 4.237 118.863 114.554 0.120 0.000 2.889 197 T HA 0.274 4.625 4.350 0.000 0.000 0.291 197 T C -0.228 174.486 174.700 0.023 0.000 0.995 197 T CA -0.851 61.282 62.100 0.054 0.000 1.092 197 T CB 0.673 69.562 68.868 0.035 0.000 0.954 197 T HN 0.376 nan 8.240 nan 0.000 0.506 198 Q N 2.531 122.328 119.800 -0.005 0.000 2.222 198 Q HA 0.260 4.600 4.340 0.000 0.000 0.252 198 Q C -1.790 174.152 176.000 -0.097 0.000 0.926 198 Q CA -2.568 53.200 55.803 -0.058 0.000 0.899 198 Q CB 1.052 29.750 28.738 -0.066 0.000 1.250 198 Q HN 0.265 nan 8.270 nan 0.000 0.441 199 P HA -0.215 nan 4.420 nan 0.000 0.217 199 P C 0.419 177.510 177.300 -0.348 0.000 1.151 199 P CA 1.555 64.477 63.100 -0.297 0.000 0.849 199 P CB 0.452 31.852 31.700 -0.501 0.000 0.787 200 E N -1.003 119.000 120.200 -0.328 0.000 2.204 200 E HA -0.139 4.211 4.350 0.000 0.000 0.194 200 E C 1.624 178.236 176.600 0.020 0.000 0.989 200 E CA 0.985 57.277 56.400 -0.180 0.000 0.824 200 E CB -0.839 28.800 29.700 -0.103 0.000 0.756 200 E HN 0.289 nan 8.360 nan 0.000 0.477 201 D N -0.294 120.115 120.400 0.014 0.000 2.144 201 D HA -0.087 4.553 4.640 0.000 0.000 0.200 201 D C 1.837 178.231 176.300 0.155 0.000 0.978 201 D CA 0.651 54.706 54.000 0.092 0.000 0.833 201 D CB -0.055 40.774 40.800 0.048 0.000 0.961 201 D HN 0.037 nan 8.370 nan 0.000 0.470 202 V N 0.779 120.763 119.914 0.116 0.000 2.358 202 V HA -0.209 3.911 4.120 0.000 0.000 0.246 202 V C 2.027 178.247 176.094 0.210 0.000 1.047 202 V CA 1.791 64.191 62.300 0.167 0.000 1.035 202 V CB -0.421 31.509 31.823 0.179 0.000 0.658 202 V HN 0.118 nan 8.190 nan 0.000 0.452 203 D N -1.080 119.456 120.400 0.228 0.000 2.178 203 D HA -0.235 4.406 4.640 0.000 0.000 0.202 203 D C 1.984 178.477 176.300 0.321 0.000 0.974 203 D CA 1.097 55.305 54.000 0.347 0.000 0.841 203 D CB -0.179 40.921 40.800 0.499 0.000 0.953 203 D HN 0.508 nan 8.370 nan 0.000 0.478 204 Y N 0.896 121.285 120.300 0.148 0.000 2.114 204 Y HA -0.147 4.404 4.550 0.000 0.000 0.284 204 Y C 2.175 178.101 175.900 0.043 0.000 1.143 204 Y CA 2.034 60.192 58.100 0.096 0.000 1.135 204 Y CB -0.800 37.694 38.460 0.056 0.000 0.980 204 Y HN 0.030 nan 8.280 nan 0.000 0.499 205 A N -0.290 122.495 122.820 -0.057 0.000 1.883 205 A HA -0.278 4.042 4.320 0.000 0.000 0.217 205 A C 2.221 179.620 177.584 -0.307 0.000 1.186 205 A CA 1.874 53.781 52.037 -0.215 0.000 0.624 205 A CB -1.754 17.209 19.000 -0.063 0.000 0.822 205 A HN 0.753 nan 8.150 nan 0.000 0.444 206 Y N 1.184 121.375 120.300 -0.181 0.000 2.128 206 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 206 Y C 2.633 178.431 175.900 -0.170 0.000 1.154 206 Y CA 2.508 60.541 58.100 -0.110 0.000 1.149 206 Y CB -0.719 37.739 38.460 -0.003 0.000 0.976 206 Y HN 0.300 nan 8.280 nan 0.000 0.505 207 T N 0.673 115.120 114.554 -0.178 0.000 2.737 207 T HA -0.148 4.202 4.350 0.000 0.000 0.265 207 T C 1.608 176.125 174.700 -0.304 0.000 1.038 207 T CA 1.600 63.577 62.100 -0.204 0.000 1.144 207 T CB -0.176 68.732 68.868 0.067 0.000 0.866 207 T HN 0.365 nan 8.240 nan 0.000 0.434 208 E N 1.186 121.148 120.200 -0.396 0.000 2.072 208 E HA 0.025 4.375 4.350 0.000 0.000 0.191 208 E C 2.368 178.760 176.600 -0.347 0.000 0.985 208 E CA 0.695 56.874 56.400 -0.370 0.000 0.801 208 E CB -0.466 28.938 29.700 -0.494 0.000 0.750 208 E HN 0.460 nan 8.360 nan 0.000 0.452 209 L N 0.943 121.880 121.223 -0.477 0.000 2.056 209 L HA -0.113 4.227 4.340 0.000 0.000 0.207 209 L C 2.383 179.087 176.870 -0.277 0.000 1.078 209 L CA 0.998 55.549 54.840 -0.482 0.000 0.749 209 L CB -0.433 41.028 42.059 -0.997 0.000 0.901 209 L HN -0.015 nan 8.230 nan 0.000 0.433 210 S N -0.112 115.403 115.700 -0.309 0.000 2.465 210 S HA -0.175 4.295 4.470 0.000 0.000 0.241 210 S C 1.790 176.306 174.600 -0.141 0.000 1.000 210 S CA 1.107 59.189 58.200 -0.196 0.000 0.964 210 S CB -0.235 62.668 63.200 -0.495 0.000 0.763 210 S HN 0.391 nan 8.310 nan 0.000 0.512 211 K N 0.409 120.718 120.400 -0.151 0.000 2.283 211 K HA 0.030 4.350 4.320 0.000 0.000 0.202 211 K C 1.373 177.936 176.600 -0.061 0.000 1.048 211 K CA 0.752 56.985 56.287 -0.090 0.000 0.948 211 K CB -0.054 32.394 32.500 -0.088 0.000 0.742 211 K HN 0.313 nan 8.250 nan 0.000 0.458 212 I N -0.700 119.833 120.570 -0.063 0.000 2.512 212 I HA 0.023 4.194 4.170 0.000 0.000 0.247 212 I C 0.926 177.039 176.117 -0.006 0.000 1.094 212 I CA 0.587 61.867 61.300 -0.035 0.000 1.427 212 I CB -0.238 37.739 38.000 -0.039 0.000 1.149 212 I HN -0.093 nan 8.210 nan 0.000 0.438 213 S N 0.560 116.277 115.700 0.027 0.000 2.565 213 S HA 0.405 4.875 4.470 0.000 0.000 0.274 213 S C -2.440 172.221 174.600 0.102 0.000 1.144 213 S CA -0.674 57.555 58.200 0.048 0.000 0.849 213 S CB 1.882 65.117 63.200 0.057 0.000 1.103 213 S HN -0.097 nan 8.310 nan 0.000 0.455 214 P HA 0.087 nan 4.420 nan 0.000 0.237 214 P C -0.169 176.973 177.300 -0.263 0.000 1.178 214 P CA 0.197 63.235 63.100 -0.103 0.000 0.766 214 P CB -0.107 31.532 31.700 -0.102 0.000 0.876 215 R N 1.271 121.737 120.500 -0.056 0.000 3.266 215 R HA 0.338 4.679 4.340 0.000 0.000 0.224 215 R C -0.259 176.082 176.300 0.068 0.000 1.525 215 R CA -0.213 55.853 56.100 -0.055 0.000 1.364 215 R CB -0.761 29.548 30.300 0.015 0.000 1.276 215 R HN 0.203 nan 8.270 nan 0.000 0.660 216 F N -1.811 118.144 119.950 0.008 0.000 2.626 216 F HA 0.629 5.156 4.527 0.001 0.000 0.311 216 F C -0.443 175.349 175.800 -0.013 0.000 1.088 216 F CA -1.232 56.773 58.000 0.008 0.000 0.949 216 F CB 1.405 40.398 39.000 -0.012 0.000 1.322 216 F HN 0.017 nan 8.300 nan 0.000 0.461 217 T N -0.348 114.326 114.554 0.201 0.000 2.916 217 T HA 0.846 5.196 4.350 0.000 0.000 0.292 217 T C -1.013 173.788 174.700 0.169 0.000 1.064 217 T CA -0.784 61.350 62.100 0.057 0.000 1.011 217 T CB 2.053 70.886 68.868 -0.059 0.000 1.152 217 T HN 0.757 nan 8.240 nan 0.000 0.510 218 I N 1.073 121.723 120.570 0.132 0.000 2.478 218 I HA 0.559 4.729 4.170 0.000 0.000 0.287 218 I C -0.151 176.142 176.117 0.294 0.000 1.042 218 I CA -1.335 60.102 61.300 0.228 0.000 1.067 218 I CB 1.943 40.115 38.000 0.288 0.000 1.233 218 I HN 0.938 nan 8.210 nan 0.000 0.431 219 A N 5.514 128.465 122.820 0.217 0.000 2.478 219 A HA 0.793 5.114 4.320 0.000 0.000 0.327 219 A C 0.176 177.851 177.584 0.152 0.000 1.431 219 A CA -0.367 51.797 52.037 0.212 0.000 1.014 219 A CB 0.170 19.238 19.000 0.113 0.000 1.143 219 A HN 0.767 nan 8.150 nan 0.000 0.532 220 A N 2.401 125.318 122.820 0.161 0.000 2.310 220 A HA 0.669 4.989 4.320 0.000 0.000 0.299 220 A C 0.519 178.187 177.584 0.141 0.000 1.147 220 A CA -0.400 51.688 52.037 0.086 0.000 0.818 220 A CB 0.374 19.343 19.000 -0.053 0.000 1.096 220 A HN 0.816 nan 8.150 nan 0.000 0.495 221 S N 0.955 116.706 115.700 0.084 0.000 2.523 221 S HA 0.493 4.963 4.470 0.000 0.000 0.275 221 S C -0.333 174.335 174.600 0.114 0.000 1.281 221 S CA -0.163 58.056 58.200 0.031 0.000 1.050 221 S CB -0.138 63.015 63.200 -0.078 0.000 0.937 221 S HN 0.842 nan 8.310 nan 0.000 0.492 222 F N -1.243 118.589 119.950 -0.196 0.000 2.671 222 F HA 0.633 5.161 4.527 0.001 0.000 0.384 222 F C 0.873 176.593 175.800 -0.133 0.000 1.351 222 F CA -0.558 57.388 58.000 -0.090 0.000 1.151 222 F CB -0.134 38.788 39.000 -0.130 0.000 1.147 222 F HN 0.764 nan 8.300 nan 0.000 0.513 223 G N 1.621 110.022 108.800 -0.666 0.000 2.175 223 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 223 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 223 G C -0.460 174.169 174.900 -0.452 0.000 0.982 223 G CA 0.006 44.692 45.100 -0.690 0.000 0.641 223 G HN 0.680 nan 8.290 nan 0.000 0.527 224 N N 0.523 118.899 118.700 -0.540 0.000 2.439 224 N HA 0.602 5.343 4.740 0.000 0.000 0.243 224 N C 0.403 175.804 175.510 -0.182 0.000 1.088 224 N CA 0.496 53.338 53.050 -0.346 0.000 0.940 224 N CB 1.396 39.614 38.487 -0.448 0.000 1.180 224 N HN 1.019 nan 8.380 nan 0.000 0.505 235 V N 5.051 125.001 119.914 0.061 0.000 6.810 235 V HA -0.090 4.030 4.120 0.000 0.000 0.368 235 V C 0.057 176.258 176.094 0.178 0.000 0.364 235 V CA 0.445 62.816 62.300 0.117 0.000 0.739 235 V CB -0.824 31.077 31.823 0.131 0.000 0.258 235 V HN 1.631 nan 8.190 nan 0.000 1.361 236 L N 1.922 123.206 121.223 0.101 0.000 2.455 236 L HA 0.393 4.733 4.340 0.000 0.000 0.272 236 L C 0.739 177.730 176.870 0.202 0.000 1.174 236 L CA 1.472 56.364 54.840 0.087 0.000 0.869 236 L CB 1.429 43.524 42.059 0.059 0.000 1.130 236 L HN 0.600 nan 8.230 nan 0.000 0.474 237 T N 6.343 121.086 114.554 0.316 0.000 3.327 237 T HA 0.241 4.592 4.350 0.000 0.000 0.373 237 T C -1.867 173.014 174.700 0.302 0.000 1.589 237 T CA -0.850 61.410 62.100 0.267 0.000 1.497 237 T CB 1.176 70.165 68.868 0.203 0.000 1.032 237 T HN 0.408 nan 8.240 nan 0.000 0.640 238 P HA -0.063 nan 4.420 nan 0.000 0.222 238 P C 1.744 179.035 177.300 -0.015 0.000 1.147 238 P CA 0.784 63.958 63.100 0.123 0.000 0.790 238 P CB 0.196 32.040 31.700 0.240 0.000 0.780 239 T N -0.918 113.628 114.554 -0.013 0.000 2.929 239 T HA -0.095 4.255 4.350 0.000 0.000 0.271 239 T C 1.642 176.180 174.700 -0.270 0.000 1.085 239 T CA 0.603 62.563 62.100 -0.234 0.000 1.125 239 T CB -0.706 68.102 68.868 -0.099 0.000 0.874 239 T HN -0.117 nan 8.240 nan 0.000 0.494 240 I N 1.188 121.661 120.570 -0.162 0.000 2.236 240 I HA -0.196 3.974 4.170 0.000 0.000 0.249 240 I C 2.255 178.193 176.117 -0.299 0.000 1.102 240 I CA 1.523 62.721 61.300 -0.170 0.000 1.365 240 I CB -0.974 36.994 38.000 -0.053 0.000 1.051 240 I HN 0.394 nan 8.210 nan 0.000 0.420 241 L N -0.226 120.721 121.223 -0.461 0.000 2.027 241 L HA -0.179 4.162 4.340 0.000 0.000 0.206 241 L C 2.798 179.475 176.870 -0.321 0.000 1.074 241 L CA 1.120 55.609 54.840 -0.585 0.000 0.745 241 L CB -0.737 40.881 42.059 -0.734 0.000 0.898 241 L HN 0.238 nan 8.230 nan 0.000 0.433 242 R N 0.541 120.715 120.500 -0.544 0.000 2.091 242 R HA -0.200 4.140 4.340 0.000 0.000 0.238 242 R C 1.771 177.918 176.300 -0.254 0.000 1.136 242 R CA 2.090 57.858 56.100 -0.552 0.000 0.959 242 R CB -0.196 29.421 30.300 -1.139 0.000 0.856 242 R HN 0.335 nan 8.270 nan 0.000 0.437 243 D N -0.199 120.060 120.400 -0.236 0.000 2.144 243 D HA -0.076 4.564 4.640 0.000 0.000 0.200 243 D C 1.931 178.215 176.300 -0.027 0.000 0.978 243 D CA 1.225 55.160 54.000 -0.108 0.000 0.833 243 D CB -0.130 40.602 40.800 -0.112 0.000 0.961 243 D HN 0.161 nan 8.370 nan 0.000 0.470 244 S N 0.374 116.048 115.700 -0.043 0.000 2.368 244 S HA -0.115 4.356 4.470 0.000 0.000 0.224 244 S C 1.902 176.572 174.600 0.117 0.000 1.029 244 S CA 0.725 58.956 58.200 0.051 0.000 0.988 244 S CB -0.001 63.250 63.200 0.085 0.000 0.838 244 S HN 0.251 nan 8.310 nan 0.000 0.462 245 Q N 0.946 120.799 119.800 0.088 0.000 2.050 245 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 245 Q C 2.118 178.115 176.000 -0.005 0.000 0.980 245 Q CA 1.062 56.875 55.803 0.017 0.000 0.840 245 Q CB -0.427 28.283 28.738 -0.046 0.000 0.898 245 Q HN 0.491 nan 8.270 nan 0.000 0.424 246 E N -0.036 120.169 120.200 0.008 0.000 2.110 246 E HA -0.181 4.169 4.350 0.000 0.000 0.193 246 E C 1.855 178.496 176.600 0.068 0.000 0.988 246 E CA 0.815 57.233 56.400 0.031 0.000 0.804 246 E CB -0.430 29.288 29.700 0.031 0.000 0.745 246 E HN 0.428 nan 8.360 nan 0.000 0.458 247 Y N 1.243 121.530 120.300 -0.022 0.000 2.145 247 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 247 Y C 2.354 178.259 175.900 0.009 0.000 1.145 247 Y CA 1.416 59.513 58.100 -0.005 0.000 1.148 247 Y CB -0.168 38.295 38.460 0.006 0.000 0.981 247 Y HN -0.189 nan 8.280 nan 0.000 0.507 248 V N -1.006 119.036 119.914 0.214 0.000 2.427 248 V HA -0.257 3.864 4.120 0.000 0.000 0.248 248 V C 2.402 178.504 176.094 0.014 0.000 1.051 248 V CA 2.014 64.392 62.300 0.130 0.000 1.048 248 V CB -0.662 31.135 31.823 -0.043 0.000 0.666 248 V HN 0.372 nan 8.190 nan 0.000 0.456 249 S N -0.336 115.342 115.700 -0.037 0.000 2.368 249 S HA -0.191 4.279 4.470 0.000 0.000 0.225 249 S C 2.358 176.934 174.600 -0.041 0.000 1.030 249 S CA 1.855 60.027 58.200 -0.046 0.000 0.999 249 S CB -0.348 62.831 63.200 -0.034 0.000 0.844 249 S HN 0.743 nan 8.310 nan 0.000 0.459 250 K N 1.768 122.124 120.400 -0.073 0.000 2.025 250 K HA 0.012 4.332 4.320 0.000 0.000 0.207 250 K C 1.849 178.350 176.600 -0.165 0.000 1.049 250 K CA 1.913 58.134 56.287 -0.109 0.000 0.933 250 K CB -0.859 31.561 32.500 -0.134 0.000 0.714 250 K HN 0.459 nan 8.250 nan 0.000 0.438 251 K N -0.573 119.668 120.400 -0.266 0.000 2.097 251 K HA -0.148 4.172 4.320 0.000 0.000 0.206 251 K C 1.348 177.698 176.600 -0.417 0.000 1.049 251 K CA 1.590 57.642 56.287 -0.391 0.000 0.933 251 K CB -0.071 32.101 32.500 -0.547 0.000 0.717 251 K HN 0.706 nan 8.250 nan 0.000 0.442 252 H N -0.728 118.297 119.070 -0.074 0.000 2.592 252 H HA 0.186 4.743 4.556 0.000 0.000 0.279 252 H C -0.304 175.017 175.328 -0.012 0.000 1.089 252 H CA 0.180 56.222 56.048 -0.009 0.000 1.150 252 H CB 0.512 30.302 29.762 0.047 0.000 1.575 252 H HN 0.308 nan 8.280 nan 0.000 0.547 253 N N 0.319 119.039 118.700 0.034 0.000 2.937 253 N HA -0.134 4.607 4.740 0.000 0.000 0.248 253 N C -1.043 174.488 175.510 0.034 0.000 1.069 253 N CA 0.265 53.336 53.050 0.035 0.000 0.822 253 N CB -1.237 37.265 38.487 0.025 0.000 1.122 253 N HN 0.214 nan 8.380 nan 0.000 0.554 254 L N -0.256 120.977 121.223 0.017 0.000 2.333 254 L HA 0.697 5.037 4.340 0.000 0.000 0.269 254 L C -1.876 174.989 176.870 -0.008 0.000 1.010 254 L CA -1.997 52.840 54.840 -0.005 0.000 0.818 254 L CB 1.101 43.126 42.059 -0.056 0.000 1.306 254 L HN -0.240 nan 8.230 nan 0.000 0.430 255 P HA -0.041 nan 4.420 nan 0.000 0.269 255 P C -0.774 176.540 177.300 0.024 0.000 1.217 255 P CA -0.113 62.999 63.100 0.019 0.000 0.783 255 P CB 0.234 31.938 31.700 0.006 0.000 0.898 256 H N 2.189 121.242 119.070 -0.029 0.000 3.001 256 H HA 0.014 4.571 4.556 0.001 0.000 0.334 256 H C 0.312 175.619 175.328 -0.035 0.000 1.034 256 H CA 0.633 56.667 56.048 -0.023 0.000 1.420 256 H CB -0.448 29.309 29.762 -0.007 0.000 1.405 256 H HN 0.268 nan 8.280 nan 0.000 0.593 257 N N 2.809 121.187 118.700 -0.538 0.000 2.714 257 N HA -0.206 4.535 4.740 0.000 0.000 0.253 257 N C 0.303 175.673 175.510 -0.234 0.000 1.024 257 N CA 1.199 54.019 53.050 -0.382 0.000 0.726 257 N CB -1.243 37.025 38.487 -0.366 0.000 0.908 257 N HN 0.585 nan 8.380 nan 0.000 0.542 258 S N -0.997 114.569 115.700 -0.224 0.000 2.461 258 S HA 0.132 4.602 4.470 0.000 0.000 0.228 258 S C 0.958 175.389 174.600 -0.281 0.000 1.005 258 S CA 0.235 58.309 58.200 -0.210 0.000 0.942 258 S CB 0.290 63.373 63.200 -0.195 0.000 0.776 258 S HN 0.356 nan 8.310 nan 0.000 0.514 259 L N 2.096 123.094 121.223 -0.375 0.000 2.399 259 L HA 0.376 4.716 4.340 0.000 0.000 0.266 259 L C -0.103 176.387 176.870 -0.633 0.000 1.114 259 L CA -0.628 53.893 54.840 -0.531 0.000 0.804 259 L CB 0.413 42.008 42.059 -0.773 0.000 1.146 259 L HN 0.027 nan 8.230 nan 0.000 0.451 260 N N 1.725 120.053 118.700 -0.621 0.000 2.446 260 N HA 0.414 5.155 4.740 0.000 0.000 0.265 260 N C -1.044 174.144 175.510 -0.536 0.000 0.975 260 N CA -0.272 52.442 53.050 -0.561 0.000 0.928 260 N CB 1.344 39.519 38.487 -0.519 0.000 1.160 260 N HN 0.223 nan 8.380 nan 0.000 0.495 261 F N 0.598 120.429 119.950 -0.200 0.000 2.397 261 F HA 0.474 5.001 4.527 0.000 0.000 0.331 261 F C 0.655 176.386 175.800 -0.114 0.000 1.090 261 F CA -0.840 57.080 58.000 -0.133 0.000 1.065 261 F CB 1.175 40.086 39.000 -0.148 0.000 1.184 261 F HN 0.003 nan 8.300 nan 0.000 0.499 262 V N 3.193 123.247 119.914 0.233 0.000 2.604 262 V HA 0.315 4.436 4.120 0.000 0.000 0.305 262 V C -1.044 175.272 176.094 0.371 0.000 1.043 262 V CA -0.835 61.592 62.300 0.211 0.000 0.888 262 V CB 1.945 33.886 31.823 0.198 0.000 0.995 262 V HN 0.470 nan 8.190 nan 0.000 0.429 263 F N 4.968 125.029 119.950 0.185 0.000 2.313 263 F HA 0.511 5.038 4.527 0.000 0.000 0.369 263 F C 0.444 176.327 175.800 0.137 0.000 1.109 263 F CA -0.760 57.384 58.000 0.240 0.000 1.132 263 F CB -0.078 39.036 39.000 0.189 0.000 1.291 263 F HN 0.540 nan 8.300 nan 0.000 0.496 264 H N 2.320 121.672 119.070 0.471 0.000 2.488 264 H HA 0.359 4.915 4.556 0.000 0.000 0.347 264 H C 0.941 176.425 175.328 0.260 0.000 1.174 264 H CA 0.144 56.361 56.048 0.281 0.000 1.307 264 H CB 1.430 31.333 29.762 0.235 0.000 1.517 264 H HN 0.800 nan 8.280 nan 0.000 0.554 265 G N 1.195 110.121 108.800 0.210 0.000 2.273 265 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 265 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 265 G C 1.128 176.017 174.900 -0.018 0.000 1.047 265 G CA 0.494 45.648 45.100 0.090 0.000 0.869 265 G HN 0.882 nan 8.290 nan 0.000 0.502 266 G N 0.153 108.779 108.800 -0.290 0.000 2.572 266 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 266 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 266 G C 2.014 176.732 174.900 -0.303 0.000 1.133 266 G CA 1.432 46.137 45.100 -0.658 0.000 0.791 266 G HN 1.582 nan 8.290 nan 0.000 0.538 267 S N 0.563 116.159 115.700 -0.172 0.000 2.380 267 S HA -0.069 4.401 4.470 0.000 0.000 0.229 267 S C 2.058 176.617 174.600 -0.069 0.000 1.043 267 S CA 1.410 59.547 58.200 -0.104 0.000 1.038 267 S CB -0.776 62.386 63.200 -0.063 0.000 0.872 267 S HN 0.435 nan 8.310 nan 0.000 0.456 268 G N 1.020 109.791 108.800 -0.049 0.000 3.530 268 G HA2 0.475 4.435 3.960 0.000 0.000 0.269 268 G HA3 0.475 4.435 3.960 0.000 0.000 0.269 268 G C -0.290 174.608 174.900 -0.003 0.000 1.314 268 G CA -0.417 44.668 45.100 -0.024 0.000 1.441 268 G HN 0.434 nan 8.290 nan 0.000 0.595 269 S N -0.254 115.441 115.700 -0.007 0.000 2.537 269 S HA 0.595 5.065 4.470 0.000 0.000 0.301 269 S C 0.789 175.411 174.600 0.038 0.000 1.092 269 S CA -0.536 57.690 58.200 0.043 0.000 1.048 269 S CB 1.770 65.016 63.200 0.078 0.000 1.053 269 S HN 0.564 nan 8.310 nan 0.000 0.501 270 T N 0.207 114.796 114.554 0.059 0.000 2.715 270 T HA 0.482 4.832 4.350 0.000 0.000 0.320 270 T C 1.289 176.022 174.700 0.055 0.000 1.046 270 T CA 0.044 62.173 62.100 0.049 0.000 0.983 270 T CB 0.162 69.060 68.868 0.051 0.000 1.183 270 T HN 0.550 nan 8.240 nan 0.000 0.522 271 A N -0.581 122.267 122.820 0.047 0.000 1.997 271 A HA 0.164 4.484 4.320 0.000 0.000 0.212 271 A C 2.383 179.999 177.584 0.054 0.000 1.178 271 A CA 0.951 53.015 52.037 0.045 0.000 0.698 271 A CB -0.992 18.029 19.000 0.035 0.000 0.842 271 A HN 0.775 nan 8.150 nan 0.000 0.458 272 Q N 0.632 120.463 119.800 0.052 0.000 2.050 272 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 272 Q C 1.792 177.832 176.000 0.068 0.000 0.980 272 Q CA 2.207 58.040 55.803 0.049 0.000 0.840 272 Q CB -0.321 28.445 28.738 0.045 0.000 0.898 272 Q HN 0.750 nan 8.270 nan 0.000 0.424 273 E N -0.232 120.029 120.200 0.101 0.000 2.070 273 E HA -0.223 4.128 4.350 0.000 0.000 0.197 273 E C 2.043 178.762 176.600 0.199 0.000 1.004 273 E CA 1.436 57.929 56.400 0.156 0.000 0.805 273 E CB -0.283 29.530 29.700 0.188 0.000 0.744 273 E HN 0.416 nan 8.360 nan 0.000 0.451 274 I N 0.985 121.672 120.570 0.196 0.000 2.142 274 I HA -0.288 3.882 4.170 0.000 0.000 0.240 274 I C 2.659 178.851 176.117 0.124 0.000 1.078 274 I CA 1.205 62.636 61.300 0.219 0.000 1.343 274 I CB -0.223 37.853 38.000 0.127 0.000 1.046 274 I HN 0.037 nan 8.210 nan 0.000 0.405 275 K N 0.566 121.004 120.400 0.063 0.000 2.063 275 K HA -0.224 4.096 4.320 0.000 0.000 0.208 275 K C 1.712 178.265 176.600 -0.079 0.000 1.048 275 K CA 1.759 58.051 56.287 0.008 0.000 0.928 275 K CB -0.053 32.453 32.500 0.009 0.000 0.713 275 K HN 0.292 nan 8.250 nan 0.000 0.442 276 D N -0.166 120.177 120.400 -0.094 0.000 2.117 276 D HA -0.088 4.552 4.640 0.000 0.000 0.198 276 D C 1.957 178.002 176.300 -0.426 0.000 0.982 276 D CA 0.948 54.770 54.000 -0.297 0.000 0.828 276 D CB -0.139 40.585 40.800 -0.127 0.000 0.967 276 D HN 0.072 nan 8.370 nan 0.000 0.464 277 S N 0.246 115.875 115.700 -0.118 0.000 2.370 277 S HA -0.121 4.349 4.470 0.000 0.000 0.226 277 S C 2.349 176.882 174.600 -0.111 0.000 1.033 277 S CA 0.648 58.784 58.200 -0.108 0.000 1.011 277 S CB -0.261 62.962 63.200 0.038 0.000 0.852 277 S HN 0.091 nan 8.310 nan 0.000 0.457 278 V N 2.441 122.323 119.914 -0.055 0.000 2.343 278 V HA -0.177 3.944 4.120 0.000 0.000 0.247 278 V C 2.655 178.688 176.094 -0.103 0.000 1.051 278 V CA 1.929 64.206 62.300 -0.039 0.000 1.036 278 V CB -1.125 30.703 31.823 0.009 0.000 0.654 278 V HN 0.714 nan 8.190 nan 0.000 0.451 279 S N -0.707 114.859 115.700 -0.223 0.000 2.442 279 S HA -0.203 4.268 4.470 0.000 0.000 0.236 279 S C 1.651 176.159 174.600 -0.152 0.000 1.007 279 S CA 1.386 59.446 58.200 -0.233 0.000 0.965 279 S CB -0.779 62.228 63.200 -0.321 0.000 0.773 279 S HN 0.725 nan 8.310 nan 0.000 0.504 280 Y N 1.586 121.876 120.300 -0.017 0.000 2.470 280 Y HA 0.418 4.968 4.550 0.000 0.000 0.284 280 Y C 1.823 177.741 175.900 0.029 0.000 1.188 280 Y CA -0.348 57.734 58.100 -0.031 0.000 1.269 280 Y CB 0.017 38.416 38.460 -0.102 0.000 1.094 280 Y HN 0.473 nan 8.280 nan 0.000 0.518 281 G N 0.011 108.876 108.800 0.110 0.000 2.148 281 G HA2 -0.253 3.707 3.960 0.000 0.000 0.203 281 G HA3 -0.253 3.707 3.960 0.000 0.000 0.203 281 G C -0.160 174.784 174.900 0.073 0.000 0.993 281 G CA -0.289 44.848 45.100 0.061 0.000 0.661 281 G HN 0.071 nan 8.290 nan 0.000 0.518 282 V N 1.760 121.727 119.914 0.088 0.000 2.458 282 V HA 0.259 4.379 4.120 0.000 0.000 0.287 282 V C 1.810 177.894 176.094 -0.017 0.000 1.009 282 V CA 1.027 63.369 62.300 0.070 0.000 1.091 282 V CB 1.267 33.148 31.823 0.096 0.000 0.960 282 V HN 1.071 nan 8.190 nan 0.000 0.476 283 V N 2.153 121.998 119.914 -0.115 0.000 3.528 283 V HA 0.453 4.574 4.120 0.000 0.000 0.294 283 V C 0.392 176.425 176.094 -0.101 0.000 1.404 283 V CA 0.208 62.397 62.300 -0.185 0.000 1.065 283 V CB -0.130 31.429 31.823 -0.439 0.000 0.904 283 V HN 0.743 nan 8.190 nan 0.000 0.435 284 K N 0.984 121.347 120.400 -0.062 0.000 2.553 284 K HA 0.624 4.945 4.320 0.000 0.000 0.250 284 K C -1.545 175.070 176.600 0.024 0.000 0.953 284 K CA -0.641 55.631 56.287 -0.025 0.000 0.800 284 K CB 2.326 34.774 32.500 -0.087 0.000 1.243 284 K HN 0.285 nan 8.250 nan 0.000 0.435 285 M N 4.244 123.834 119.600 -0.016 0.000 2.134 285 M HA 0.416 4.896 4.480 0.000 0.000 0.310 285 M C -1.556 174.665 176.300 -0.133 0.000 0.966 285 M CA -0.450 54.817 55.300 -0.055 0.000 0.922 285 M CB 1.200 33.742 32.600 -0.096 0.000 1.537 285 M HN 0.514 nan 8.290 nan 0.000 0.424 286 N N 5.341 123.939 118.700 -0.170 0.000 2.488 286 N HA 0.560 5.300 4.740 0.000 0.000 0.274 286 N C -1.327 174.101 175.510 -0.138 0.000 1.111 286 N CA 0.146 53.089 53.050 -0.179 0.000 0.974 286 N CB 0.865 39.174 38.487 -0.298 0.000 1.089 286 N HN 0.636 nan 8.380 nan 0.000 0.465 287 I N 0.676 121.189 120.570 -0.095 0.000 2.582 287 I HA 0.286 4.456 4.170 0.000 0.000 0.292 287 I C 0.363 176.469 176.117 -0.018 0.000 1.066 287 I CA -0.342 60.918 61.300 -0.066 0.000 1.053 287 I CB 2.262 40.215 38.000 -0.079 0.000 1.241 287 I HN 0.429 nan 8.210 nan 0.000 0.421 288 D N 1.290 121.695 120.400 0.007 0.000 2.617 288 D HA -0.025 4.615 4.640 0.000 0.000 0.124 288 D C 1.521 177.853 176.300 0.053 0.000 1.490 288 D CA 0.656 54.678 54.000 0.035 0.000 1.487 288 D CB 0.133 40.962 40.800 0.048 0.000 1.992 288 D HN 0.430 nan 8.370 nan 0.000 0.237 289 T N 1.320 115.905 114.554 0.051 0.000 2.649 289 T HA -0.180 4.170 4.350 0.000 0.000 0.268 289 T C 0.981 175.754 174.700 0.122 0.000 1.036 289 T CA 2.070 64.214 62.100 0.073 0.000 1.157 289 T CB -0.478 68.416 68.868 0.044 0.000 0.861 289 T HN 0.211 nan 8.240 nan 0.000 0.445 290 D N 0.785 121.244 120.400 0.099 0.000 2.144 290 D HA -0.064 4.577 4.640 0.000 0.000 0.199 290 D C 2.517 178.923 176.300 0.175 0.000 0.984 290 D CA 1.682 55.771 54.000 0.148 0.000 0.834 290 D CB -0.589 40.262 40.800 0.086 0.000 0.955 290 D HN 0.582 nan 8.370 nan 0.000 0.465 291 T N -1.286 113.335 114.554 0.111 0.000 2.985 291 T HA -0.074 4.277 4.350 0.000 0.000 0.266 291 T C 1.906 176.665 174.700 0.099 0.000 1.076 291 T CA 0.603 62.758 62.100 0.092 0.000 1.135 291 T CB -0.194 68.710 68.868 0.061 0.000 0.890 291 T HN 0.144 nan 8.240 nan 0.000 0.480 292 Q N -0.176 119.696 119.800 0.120 0.000 2.030 292 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 292 Q C 2.055 178.166 176.000 0.186 0.000 0.986 292 Q CA 1.699 57.581 55.803 0.132 0.000 0.843 292 Q CB -0.296 28.513 28.738 0.119 0.000 0.904 292 Q HN 0.762 nan 8.270 nan 0.000 0.420 293 W N 0.892 122.255 121.300 0.105 0.000 2.379 293 W HA -0.159 4.501 4.660 0.000 0.000 0.307 293 W C 2.000 178.618 176.519 0.165 0.000 1.200 293 W CA 1.518 58.955 57.345 0.152 0.000 1.297 293 W CB -0.240 29.284 29.460 0.106 0.000 1.140 293 W HN 0.150 nan 8.180 nan 0.000 0.507 294 A N 1.159 123.908 122.820 -0.117 0.000 1.908 294 A HA -0.226 4.095 4.320 0.000 0.000 0.218 294 A C 1.948 179.411 177.584 -0.203 0.000 1.181 294 A CA 2.788 54.711 52.037 -0.189 0.000 0.627 294 A CB -1.342 17.669 19.000 0.019 0.000 0.818 294 A HN 0.364 nan 8.150 nan 0.000 0.445 295 T N -1.039 113.465 114.554 -0.083 0.000 2.652 295 T HA -0.225 4.125 4.350 0.000 0.000 0.267 295 T C 1.634 176.283 174.700 -0.086 0.000 1.039 295 T CA 1.277 63.350 62.100 -0.044 0.000 1.153 295 T CB -0.492 68.402 68.868 0.044 0.000 0.863 295 T HN 0.732 nan 8.240 nan 0.000 0.428 296 W N 2.291 123.448 121.300 -0.239 0.000 2.321 296 W HA -0.232 4.429 4.660 0.000 0.000 0.306 296 W C 2.164 178.446 176.519 -0.395 0.000 1.217 296 W CA 1.888 59.067 57.345 -0.277 0.000 1.257 296 W CB -0.249 29.051 29.460 -0.267 0.000 1.145 296 W HN 0.433 nan 8.180 nan 0.000 0.509 297 E N 0.025 119.650 120.200 -0.959 0.000 2.110 297 E HA -0.125 4.226 4.350 0.000 0.000 0.193 297 E C 2.416 178.690 176.600 -0.543 0.000 0.988 297 E CA 1.823 57.672 56.400 -0.917 0.000 0.804 297 E CB -0.818 28.359 29.700 -0.872 0.000 0.745 297 E HN 0.243 nan 8.360 nan 0.000 0.458 298 G N 0.496 109.071 108.800 -0.376 0.000 2.418 298 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 298 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 298 G C 1.648 176.432 174.900 -0.194 0.000 1.158 298 G CA 0.987 45.964 45.100 -0.204 0.000 0.771 298 G HN 0.243 nan 8.290 nan 0.000 0.545 299 V N 0.756 120.480 119.914 -0.317 0.000 2.343 299 V HA -0.146 3.974 4.120 0.000 0.000 0.247 299 V C 2.682 178.512 176.094 -0.440 0.000 1.051 299 V CA 1.676 63.797 62.300 -0.297 0.000 1.036 299 V CB -0.495 31.136 31.823 -0.320 0.000 0.654 299 V HN 0.371 nan 8.190 nan 0.000 0.451 300 L N 0.833 121.537 121.223 -0.866 0.000 1.989 300 L HA -0.171 4.169 4.340 0.000 0.000 0.211 300 L C 2.199 178.977 176.870 -0.153 0.000 1.071 300 L CA 2.125 56.616 54.840 -0.583 0.000 0.749 300 L CB -0.874 40.785 42.059 -0.666 0.000 0.890 300 L HN 0.293 nan 8.230 nan 0.000 0.431 301 N N -1.443 117.167 118.700 -0.150 0.000 2.188 301 N HA -0.231 4.509 4.740 0.000 0.000 0.184 301 N C 1.804 177.328 175.510 0.024 0.000 1.018 301 N CA 1.553 54.580 53.050 -0.039 0.000 0.858 301 N CB -0.556 37.910 38.487 -0.036 0.000 0.989 301 N HN 0.562 nan 8.380 nan 0.000 0.426 302 Y N 0.501 120.768 120.300 -0.055 0.000 2.181 302 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 302 Y C 2.432 178.359 175.900 0.044 0.000 1.146 302 Y CA 1.481 59.588 58.100 0.013 0.000 1.164 302 Y CB -0.652 37.843 38.460 0.058 0.000 0.982 302 Y HN 0.093 nan 8.280 nan 0.000 0.515 303 Y N 1.219 121.484 120.300 -0.060 0.000 2.165 303 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 303 Y C 2.157 177.976 175.900 -0.136 0.000 1.155 303 Y CA 2.139 60.165 58.100 -0.125 0.000 1.164 303 Y CB -0.385 38.026 38.460 -0.081 0.000 0.978 303 Y HN 0.063 nan 8.280 nan 0.000 0.513 304 K N -0.342 119.942 120.400 -0.192 0.000 2.155 304 K HA -0.027 4.293 4.320 0.000 0.000 0.203 304 K C 2.196 178.648 176.600 -0.247 0.000 1.052 304 K CA 0.902 57.037 56.287 -0.253 0.000 0.948 304 K CB -0.257 32.202 32.500 -0.069 0.000 0.728 304 K HN 0.365 nan 8.250 nan 0.000 0.448 305 A N 1.277 123.972 122.820 -0.208 0.000 2.119 305 A HA -0.044 4.277 4.320 0.000 0.000 0.217 305 A C 1.051 178.494 177.584 -0.236 0.000 1.153 305 A CA 0.954 52.882 52.037 -0.181 0.000 0.692 305 A CB 0.049 18.972 19.000 -0.129 0.000 0.799 305 A HN 0.225 nan 8.150 nan 0.000 0.458 306 N N -1.071 117.418 118.700 -0.352 0.000 2.305 306 N HA 0.040 4.781 4.740 0.000 0.000 0.248 306 N C 0.812 176.168 175.510 -0.258 0.000 1.290 306 N CA 0.182 53.051 53.050 -0.302 0.000 0.873 306 N CB 0.536 38.732 38.487 -0.485 0.000 1.261 306 N HN 0.684 nan 8.380 nan 0.000 0.504 307 E N 1.661 121.628 120.200 -0.387 0.000 2.097 307 E HA -0.170 4.181 4.350 0.000 0.000 0.196 307 E C 1.671 178.117 176.600 -0.255 0.000 1.000 307 E CA 1.503 57.599 56.400 -0.507 0.000 0.804 307 E CB 0.173 29.530 29.700 -0.572 0.000 0.740 307 E HN 0.330 nan 8.360 nan 0.000 0.454 308 A N -0.418 122.272 122.820 -0.216 0.000 2.121 308 A HA -0.111 4.209 4.320 0.000 0.000 0.218 308 A C 0.993 178.322 177.584 -0.425 0.000 1.154 308 A CA 0.791 52.649 52.037 -0.297 0.000 0.679 308 A CB -0.385 18.403 19.000 -0.353 0.000 0.795 308 A HN 0.414 nan 8.150 nan 0.000 0.458 309 Y N -1.342 118.778 120.300 -0.300 0.000 2.524 309 Y HA 0.427 4.978 4.550 0.001 0.000 0.266 309 Y C 0.928 176.769 175.900 -0.098 0.000 1.180 309 Y CA 0.068 57.957 58.100 -0.352 0.000 1.244 309 Y CB 0.209 38.067 38.460 -1.003 0.000 1.125 309 Y HN 0.155 nan 8.280 nan 0.000 0.524 310 L N -0.432 120.842 121.223 0.084 0.000 3.298 310 L HA 0.178 4.518 4.340 0.000 0.000 0.296 310 L C 1.173 178.137 176.870 0.157 0.000 1.237 310 L CA 0.084 55.039 54.840 0.193 0.000 1.038 310 L CB 0.548 42.752 42.059 0.243 0.000 1.423 310 L HN 0.010 nan 8.230 nan 0.000 0.605 311 Q N 0.533 120.384 119.800 0.086 0.000 2.402 311 Q HA 0.338 4.678 4.340 0.000 0.000 0.206 311 Q C 0.882 176.908 176.000 0.042 0.000 0.919 311 Q CA 0.520 56.359 55.803 0.060 0.000 0.923 311 Q CB 1.505 30.255 28.738 0.020 0.000 1.048 311 Q HN 0.384 nan 8.270 nan 0.000 0.515 312 G N -0.591 108.245 108.800 0.059 0.000 2.623 312 G HA2 0.189 4.149 3.960 0.000 0.000 0.290 312 G HA3 0.189 4.149 3.960 0.000 0.000 0.290 312 G C -0.375 174.575 174.900 0.083 0.000 1.437 312 G CA -0.504 44.619 45.100 0.038 0.000 0.798 312 G HN -0.068 nan 8.290 nan 0.000 0.488 313 Q N -1.141 118.681 119.800 0.036 0.000 2.170 313 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 313 Q C 0.397 176.537 176.000 0.233 0.000 0.976 313 Q CA 1.054 56.920 55.803 0.106 0.000 0.858 313 Q CB -0.108 28.637 28.738 0.011 0.000 0.907 313 Q HN 0.471 nan 8.270 nan 0.000 0.433 314 L N -1.132 120.171 121.223 0.133 0.000 2.354 314 L HA 0.667 5.008 4.340 0.000 0.000 0.264 314 L C -0.402 176.509 176.870 0.068 0.000 1.008 314 L CA -0.578 54.331 54.840 0.116 0.000 0.819 314 L CB 2.385 44.493 42.059 0.083 0.000 1.339 314 L HN 0.171 nan 8.230 nan 0.000 0.420 315 G N 1.790 110.617 108.800 0.044 0.000 3.444 315 G HA2 0.092 4.052 3.960 0.000 0.000 0.685 315 G HA3 0.092 4.052 3.960 0.000 0.000 0.685 315 G C -1.371 173.480 174.900 -0.082 0.000 1.145 315 G CA -0.328 44.764 45.100 -0.013 0.000 0.973 315 G HN 1.094 nan 8.290 nan 0.000 0.525 316 N N 0.817 119.429 118.700 -0.147 0.000 3.339 316 N HA 0.718 5.459 4.740 0.000 0.000 0.275 316 N C -2.501 172.835 175.510 -0.289 0.000 1.514 316 N CA -1.058 51.779 53.050 -0.356 0.000 0.879 316 N CB 0.583 38.729 38.487 -0.569 0.000 1.557 316 N HN 0.103 nan 8.380 nan 0.000 0.524 317 P HA -0.004 nan 4.420 nan 0.000 0.225 317 P C 0.418 177.662 177.300 -0.093 0.000 1.148 317 P CA 1.031 64.007 63.100 -0.206 0.000 0.779 317 P CB 0.169 31.743 31.700 -0.210 0.000 0.780 318 K N -0.765 119.602 120.400 -0.055 0.000 2.432 318 K HA 0.270 4.590 4.320 0.000 0.000 0.196 318 K C 1.220 177.820 176.600 0.001 0.000 1.038 318 K CA 0.591 56.885 56.287 0.012 0.000 0.986 318 K CB -0.164 32.381 32.500 0.074 0.000 0.782 318 K HN 0.221 nan 8.250 nan 0.000 0.485 319 G N 0.363 109.149 108.800 -0.025 0.000 2.345 319 G HA2 -0.028 3.932 3.960 0.000 0.000 0.310 319 G HA3 -0.028 3.932 3.960 0.000 0.000 0.310 319 G C -0.367 174.523 174.900 -0.017 0.000 1.476 319 G CA -0.784 44.307 45.100 -0.015 0.000 0.978 319 G HN -0.050 nan 8.290 nan 0.000 0.656 320 E N -0.559 119.634 120.200 -0.012 0.000 2.274 320 E HA -0.015 4.335 4.350 0.000 0.000 0.194 320 E C 0.707 177.311 176.600 0.007 0.000 0.996 320 E CA 1.063 57.457 56.400 -0.010 0.000 0.840 320 E CB 0.240 29.936 29.700 -0.007 0.000 0.772 320 E HN 0.424 nan 8.360 nan 0.000 0.491 321 D N 0.335 120.746 120.400 0.018 0.000 2.402 321 D HA 0.027 4.667 4.640 0.000 0.000 0.216 321 D C -0.046 176.284 176.300 0.049 0.000 1.128 321 D CA 0.132 54.152 54.000 0.033 0.000 0.833 321 D CB 0.397 41.215 40.800 0.031 0.000 0.971 321 D HN 0.027 nan 8.370 nan 0.000 0.503 322 Q N 1.771 121.601 119.800 0.050 0.000 2.327 322 Q HA 0.248 4.588 4.340 0.000 0.000 0.254 322 Q C -2.221 173.846 176.000 0.113 0.000 0.952 322 Q CA -1.774 54.076 55.803 0.077 0.000 0.884 322 Q CB 0.809 29.595 28.738 0.080 0.000 1.224 322 Q HN 0.111 nan 8.270 nan 0.000 0.422 323 P HA 0.163 nan 4.420 nan 0.000 0.279 323 P C -0.207 177.227 177.300 0.224 0.000 1.239 323 P CA -0.261 62.938 63.100 0.165 0.000 0.789 323 P CB 0.790 32.564 31.700 0.123 0.000 0.933 324 N N 1.526 120.395 118.700 0.282 0.000 2.214 324 N HA 0.016 4.756 4.740 0.000 0.000 0.214 324 N C 1.426 176.922 175.510 -0.022 0.000 1.132 324 N CA -0.104 53.162 53.050 0.360 0.000 0.856 324 N CB 0.002 38.764 38.487 0.458 0.000 1.020 324 N HN 0.492 nan 8.380 nan 0.000 0.509 325 K N 1.856 122.054 120.400 -0.336 0.000 2.089 325 K HA -0.242 4.078 4.320 0.000 0.000 0.210 325 K C 2.009 178.285 176.600 -0.540 0.000 1.048 325 K CA 1.968 57.780 56.287 -0.792 0.000 0.926 325 K CB 0.133 32.485 32.500 -0.248 0.000 0.714 325 K HN 0.175 nan 8.250 nan 0.000 0.448 326 K N -0.116 120.106 120.400 -0.296 0.000 2.365 326 K HA -0.116 4.204 4.320 0.000 0.000 0.199 326 K C 1.672 178.045 176.600 -0.379 0.000 1.045 326 K CA 1.463 57.532 56.287 -0.363 0.000 0.962 326 K CB -0.577 31.623 32.500 -0.499 0.000 0.759 326 K HN 0.393 nan 8.250 nan 0.000 0.469 327 Y N -0.904 119.362 120.300 -0.056 0.000 2.479 327 Y HA 0.063 4.613 4.550 0.000 0.000 0.283 327 Y C 2.128 178.249 175.900 0.368 0.000 1.109 327 Y CA 0.521 58.723 58.100 0.171 0.000 1.239 327 Y CB 0.249 38.805 38.460 0.160 0.000 1.108 327 Y HN 0.454 nan 8.280 nan 0.000 0.548 328 Y N -1.116 119.473 120.300 0.482 0.000 2.482 328 Y HA 0.218 4.768 4.550 0.000 0.000 0.270 328 Y C 0.127 176.332 175.900 0.508 0.000 1.152 328 Y CA -1.084 57.317 58.100 0.501 0.000 1.292 328 Y CB -0.698 37.973 38.460 0.353 0.000 1.070 328 Y HN -0.140 nan 8.280 nan 0.000 0.528 329 D N 3.488 124.054 120.400 0.276 0.000 2.520 329 D HA -0.030 4.611 4.640 0.000 0.000 0.243 329 D C -1.675 174.576 176.300 -0.082 0.000 1.160 329 D CA -1.616 52.461 54.000 0.128 0.000 0.877 329 D CB 1.364 42.137 40.800 -0.045 0.000 1.150 329 D HN 0.106 nan 8.370 nan 0.000 0.494 330 P HA -0.142 nan 4.420 nan 0.000 0.216 330 P C 1.125 177.897 177.300 -0.880 0.000 1.150 330 P CA 1.247 63.750 63.100 -0.996 0.000 0.843 330 P CB 0.156 31.524 31.700 -0.552 0.000 0.787 331 R N -0.777 119.460 120.500 -0.437 0.000 2.159 331 R HA -0.072 4.269 4.340 0.000 0.000 0.237 331 R C 1.940 178.045 176.300 -0.325 0.000 1.131 331 R CA 1.031 56.935 56.100 -0.327 0.000 0.982 331 R CB -0.961 29.224 30.300 -0.192 0.000 0.868 331 R HN 0.178 nan 8.270 nan 0.000 0.453 332 V N 0.692 120.404 119.914 -0.336 0.000 2.302 332 V HA -0.180 3.940 4.120 0.000 0.000 0.243 332 V C 2.223 178.055 176.094 -0.438 0.000 1.036 332 V CA 1.549 63.664 62.300 -0.307 0.000 1.020 332 V CB -0.647 31.059 31.823 -0.195 0.000 0.657 332 V HN 0.546 nan 8.190 nan 0.000 0.453 333 W N -0.084 120.945 121.300 -0.453 0.000 2.518 333 W HA 0.082 4.743 4.660 0.000 0.000 0.273 333 W C 1.793 178.169 176.519 -0.239 0.000 1.247 333 W CA 0.367 57.406 57.345 -0.511 0.000 1.288 333 W CB -1.111 28.167 29.460 -0.303 0.000 1.107 333 W HN 0.213 nan 8.180 nan 0.000 0.586 334 L N 0.998 121.983 121.223 -0.397 0.000 2.093 334 L HA -0.168 4.172 4.340 0.000 0.000 0.208 334 L C 2.975 179.760 176.870 -0.142 0.000 1.085 334 L CA 1.558 56.249 54.840 -0.249 0.000 0.755 334 L CB -0.830 40.998 42.059 -0.385 0.000 0.904 334 L HN -0.061 nan 8.230 nan 0.000 0.435 335 R N 0.836 121.227 120.500 -0.181 0.000 2.096 335 R HA -0.109 4.231 4.340 0.000 0.000 0.235 335 R C 2.188 178.437 176.300 -0.086 0.000 1.127 335 R CA 1.634 57.664 56.100 -0.117 0.000 0.968 335 R CB -0.621 29.605 30.300 -0.123 0.000 0.861 335 R HN 0.301 nan 8.270 nan 0.000 0.440 336 A N -0.485 122.267 122.820 -0.113 0.000 1.933 336 A HA -0.004 4.316 4.320 0.000 0.000 0.218 336 A C 2.354 179.911 177.584 -0.046 0.000 1.175 336 A CA 1.598 53.593 52.037 -0.071 0.000 0.628 336 A CB -1.289 17.660 19.000 -0.085 0.000 0.814 336 A HN 0.515 nan 8.150 nan 0.000 0.444 337 G N -0.842 107.938 108.800 -0.033 0.000 2.421 337 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 337 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 337 G C 1.608 176.497 174.900 -0.018 0.000 1.171 337 G CA 0.995 46.081 45.100 -0.024 0.000 0.775 337 G HN 0.627 nan 8.290 nan 0.000 0.543 338 Q N -0.029 119.764 119.800 -0.012 0.000 2.084 338 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 338 Q C 2.970 178.972 176.000 0.004 0.000 0.978 338 Q CA 1.910 57.714 55.803 0.002 0.000 0.844 338 Q CB -0.367 28.373 28.738 0.004 0.000 0.898 338 Q HN 0.664 nan 8.270 nan 0.000 0.426 339 T N -2.106 112.444 114.554 -0.006 0.000 2.867 339 T HA -0.093 4.257 4.350 0.000 0.000 0.268 339 T C 1.982 176.682 174.700 0.001 0.000 1.057 339 T CA 1.256 63.357 62.100 0.001 0.000 1.136 339 T CB -0.175 68.693 68.868 -0.001 0.000 0.874 339 T HN 0.113 nan 8.240 nan 0.000 0.466 340 S N 0.696 116.387 115.700 -0.016 0.000 2.355 340 S HA -0.008 4.462 4.470 0.000 0.000 0.222 340 S C 2.122 176.717 174.600 -0.007 0.000 1.031 340 S CA 1.209 59.394 58.200 -0.026 0.000 0.993 340 S CB -0.557 62.596 63.200 -0.078 0.000 0.859 340 S HN 0.550 nan 8.310 nan 0.000 0.453 341 M N 0.699 120.296 119.600 -0.004 0.000 2.108 341 M HA -0.104 4.376 4.480 0.000 0.000 0.261 341 M C 1.844 178.171 176.300 0.044 0.000 1.066 341 M CA 1.734 57.047 55.300 0.023 0.000 1.107 341 M CB -0.376 32.241 32.600 0.028 0.000 1.356 341 M HN 0.424 nan 8.290 nan 0.000 0.406 342 I N 0.188 120.783 120.570 0.041 0.000 2.163 342 I HA -0.292 3.878 4.170 0.000 0.000 0.243 342 I C 2.622 178.774 176.117 0.058 0.000 1.085 342 I CA 1.365 62.696 61.300 0.053 0.000 1.347 342 I CB -0.726 37.297 38.000 0.038 0.000 1.044 342 I HN 0.383 nan 8.210 nan 0.000 0.408 343 A N 0.774 123.621 122.820 0.044 0.000 1.908 343 A HA -0.271 4.050 4.320 0.000 0.000 0.218 343 A C 2.348 179.970 177.584 0.064 0.000 1.181 343 A CA 2.137 54.203 52.037 0.047 0.000 0.627 343 A CB -0.576 18.447 19.000 0.038 0.000 0.818 343 A HN 0.342 nan 8.150 nan 0.000 0.445 344 R N -0.722 119.819 120.500 0.067 0.000 2.075 344 R HA -0.029 4.311 4.340 0.000 0.000 0.232 344 R C 1.841 178.191 176.300 0.083 0.000 1.126 344 R CA 1.631 57.779 56.100 0.080 0.000 0.963 344 R CB -0.672 29.682 30.300 0.091 0.000 0.858 344 R HN 0.393 nan 8.270 nan 0.000 0.435 345 L N 0.856 122.137 121.223 0.096 0.000 2.240 345 L HA 0.062 4.402 4.340 0.000 0.000 0.211 345 L C 2.001 179.007 176.870 0.227 0.000 1.106 345 L CA 1.632 56.544 54.840 0.120 0.000 0.793 345 L CB -0.421 41.726 42.059 0.147 0.000 0.927 345 L HN 0.349 nan 8.230 nan 0.000 0.446 346 E N -0.379 119.943 120.200 0.204 0.000 2.085 346 E HA -0.279 4.072 4.350 0.000 0.000 0.194 346 E C 2.012 178.714 176.600 0.171 0.000 0.994 346 E CA 1.417 57.939 56.400 0.204 0.000 0.801 346 E CB 0.060 29.815 29.700 0.092 0.000 0.743 346 E HN 0.493 nan 8.360 nan 0.000 0.453 347 K N -0.030 120.437 120.400 0.111 0.000 2.103 347 K HA -0.148 4.173 4.320 0.000 0.000 0.207 347 K C 2.086 178.729 176.600 0.071 0.000 1.048 347 K CA 1.115 57.450 56.287 0.081 0.000 0.930 347 K CB -0.116 32.421 32.500 0.060 0.000 0.716 347 K HN 0.104 nan 8.250 nan 0.000 0.444 348 A N 0.887 123.739 122.820 0.053 0.000 1.898 348 A HA -0.100 4.220 4.320 0.000 0.000 0.216 348 A C 1.927 179.491 177.584 -0.033 0.000 1.181 348 A CA 1.038 53.059 52.037 -0.027 0.000 0.620 348 A CB -0.714 18.221 19.000 -0.108 0.000 0.819 348 A HN 0.188 nan 8.150 nan 0.000 0.442 349 F N 0.367 120.316 119.950 -0.003 0.000 2.120 349 F HA -0.285 4.242 4.527 0.000 0.000 0.300 349 F C 2.790 178.584 175.800 -0.010 0.000 1.095 349 F CA 2.118 60.111 58.000 -0.011 0.000 1.249 349 F CB -0.382 38.599 39.000 -0.030 0.000 0.995 349 F HN 0.305 nan 8.300 nan 0.000 0.480 350 Q N -0.082 119.818 119.800 0.167 0.000 2.050 350 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 350 Q C 2.089 178.131 176.000 0.070 0.000 0.980 350 Q CA 1.755 57.614 55.803 0.093 0.000 0.840 350 Q CB -0.368 28.411 28.738 0.069 0.000 0.898 350 Q HN 0.478 nan 8.270 nan 0.000 0.424 351 E N 0.356 120.589 120.200 0.054 0.000 2.209 351 E HA -0.156 4.195 4.350 0.000 0.000 0.196 351 E C 1.260 177.888 176.600 0.047 0.000 0.993 351 E CA 0.720 57.143 56.400 0.039 0.000 0.819 351 E CB 0.058 29.767 29.700 0.016 0.000 0.745 351 E HN 0.316 nan 8.360 nan 0.000 0.477 352 L N 0.271 121.527 121.223 0.055 0.000 2.700 352 L HA 0.139 4.479 4.340 0.000 0.000 0.234 352 L C 0.409 177.360 176.870 0.136 0.000 1.156 352 L CA -0.284 54.605 54.840 0.081 0.000 0.946 352 L CB -0.018 42.069 42.059 0.046 0.000 1.216 352 L HN 0.124 nan 8.230 nan 0.000 0.493 353 N N 0.939 119.704 118.700 0.108 0.000 2.708 353 N HA -0.226 4.514 4.740 0.000 0.000 0.251 353 N C 0.241 175.798 175.510 0.079 0.000 1.123 353 N CA 0.805 53.919 53.050 0.106 0.000 0.739 353 N CB -0.475 38.094 38.487 0.137 0.000 1.113 353 N HN 0.401 nan 8.380 nan 0.000 0.561 354 A N 0.323 123.185 122.820 0.070 0.000 3.094 354 A HA 0.477 4.797 4.320 0.000 0.000 0.288 354 A C -0.205 177.317 177.584 -0.104 0.000 1.519 354 A CA -0.224 51.737 52.037 -0.128 0.000 1.227 354 A CB -0.102 18.972 19.000 0.123 0.000 1.175 354 A HN 0.257 nan 8.150 nan 0.000 0.568 355 I N 0.742 121.214 120.570 -0.164 0.000 2.499 355 I HA 0.311 4.481 4.170 0.000 0.000 0.288 355 I C -0.094 175.919 176.117 -0.174 0.000 1.048 355 I CA -0.229 60.986 61.300 -0.142 0.000 1.062 355 I CB 1.347 39.307 38.000 -0.068 0.000 1.238 355 I HN 0.499 nan 8.210 nan 0.000 0.426 356 D N 4.367 124.657 120.400 -0.183 0.000 2.705 356 D HA -0.138 4.502 4.640 0.000 0.000 0.240 356 D C 0.577 176.770 176.300 -0.177 0.000 1.137 356 D CA 1.011 54.919 54.000 -0.153 0.000 0.677 356 D CB -0.285 40.460 40.800 -0.093 0.000 1.049 356 D HN 0.462 nan 8.370 nan 0.000 0.427 357 V N -2.242 117.509 119.914 -0.272 0.000 3.477 357 V HA 0.358 4.478 4.120 0.000 0.000 0.297 357 V C 1.401 177.357 176.094 -0.230 0.000 1.433 357 V CA -0.375 61.750 62.300 -0.292 0.000 1.052 357 V CB -0.147 31.241 31.823 -0.724 0.000 0.895 357 V HN 0.199 nan 8.190 nan 0.000 0.438 358 L N 0.000 121.049 121.223 -0.290 0.000 2.949 358 L HA 0.000 4.340 4.340 0.000 0.000 0.249 358 L CA 0.000 54.560 54.840 -0.467 0.000 0.813 358 L CB 0.000 41.622 42.059 -0.728 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502