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 2d2q_1_B DATA FIRST_RESID 3 DATA SEQUENCE KPINVRVTTM DAELEFAIQP NTTGKQLFDQ VVKTVGLREV WFFGLQYVDS DATA SEQUENCE KGYSTWLKLN KKVTQQDVKK ENPLQFKFRA KFFPEDVSEE LIQEITQRLF DATA SEQUENCE FLQVKEAILN DEIYCPPETA VLLASYAVQA KYGDYNKEIH KPGYLANDRL DATA SEQUENCE LPQRVLEQHK LTKEQWEERI QNWHEEHRGM LREDSMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIKNKK GTELWLGVDA LGLNIYEHDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE KKFVIKPIDK KAPDFVFYAP RLRINKRILA LCMGNHELYM RRRKPDTIEV DATA SEQUENCE QQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.010 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 P HA -0.061 nan 4.420 nan 0.000 0.257 4 P C -0.233 177.082 177.300 0.024 0.000 1.153 4 P CA 0.260 63.371 63.100 0.018 0.000 0.762 4 P CB 0.157 31.867 31.700 0.016 0.000 0.743 5 I N 1.474 122.062 120.570 0.030 0.000 2.588 5 I HA 0.131 4.302 4.170 0.001 0.000 0.283 5 I C 0.575 176.721 176.117 0.049 0.000 1.119 5 I CA -0.596 60.722 61.300 0.030 0.000 1.419 5 I CB 0.236 38.255 38.000 0.031 0.000 1.394 5 I HN 0.304 nan 8.210 nan 0.000 0.562 6 N N 6.894 125.613 118.700 0.031 0.000 2.425 6 N HA 0.470 5.211 4.740 0.001 0.000 0.268 6 N C -0.538 174.980 175.510 0.013 0.000 0.991 6 N CA -0.615 52.460 53.050 0.042 0.000 0.931 6 N CB 2.197 40.697 38.487 0.021 0.000 1.130 6 N HN 0.610 nan 8.380 nan 0.000 0.493 7 V N -0.248 119.698 119.914 0.053 0.000 2.919 7 V HA 0.647 4.767 4.120 0.001 0.000 0.316 7 V C 0.122 176.181 176.094 -0.058 0.000 1.077 7 V CA -1.171 61.128 62.300 -0.001 0.000 0.977 7 V CB 2.152 34.079 31.823 0.174 0.000 1.039 7 V HN 0.735 nan 8.190 nan 0.000 0.441 8 R N 1.712 122.159 120.500 -0.087 0.000 2.629 8 R HA 0.512 4.853 4.340 0.001 0.000 0.277 8 R C -1.404 174.874 176.300 -0.037 0.000 1.637 8 R CA -0.326 55.712 56.100 -0.103 0.000 1.663 8 R CB 1.468 31.712 30.300 -0.092 0.000 1.228 8 R HN 0.771 nan 8.270 nan 0.000 0.632 9 V N 2.194 122.073 119.914 -0.058 0.000 2.479 9 V HA 0.092 4.213 4.120 0.001 0.000 0.281 9 V C 0.686 176.750 176.094 -0.051 0.000 1.031 9 V CA 0.395 62.707 62.300 0.020 0.000 1.038 9 V CB 1.215 32.998 31.823 -0.068 0.000 0.981 9 V HN 0.441 nan 8.190 nan 0.000 0.478 10 T N 3.992 118.565 114.554 0.032 0.000 2.841 10 T HA 0.618 4.969 4.350 0.001 0.000 0.283 10 T C 0.196 174.938 174.700 0.069 0.000 1.000 10 T CA 0.030 62.136 62.100 0.009 0.000 0.977 10 T CB 1.490 70.361 68.868 0.006 0.000 0.979 10 T HN 0.950 nan 8.240 nan 0.000 0.446 11 T N 2.347 116.928 114.554 0.045 0.000 2.906 11 T HA 0.369 4.720 4.350 0.001 0.000 0.283 11 T C 1.611 176.348 174.700 0.062 0.000 1.098 11 T CA -0.790 61.377 62.100 0.111 0.000 0.960 11 T CB 0.322 69.247 68.868 0.094 0.000 1.776 11 T HN 0.430 nan 8.240 nan 0.000 0.594 12 M N 1.622 121.260 119.600 0.063 0.000 2.419 12 M HA 0.093 4.574 4.480 0.001 0.000 0.264 12 M C 0.791 177.102 176.300 0.018 0.000 1.082 12 M CA 1.198 56.516 55.300 0.031 0.000 1.119 12 M CB -1.094 31.524 32.600 0.029 0.000 1.398 12 M HN 0.851 nan 8.290 nan 0.000 0.453 13 D N -1.798 118.613 120.400 0.019 0.000 2.530 13 D HA 0.333 4.974 4.640 0.001 0.000 0.253 13 D C 0.148 176.443 176.300 -0.008 0.000 1.338 13 D CA -0.012 53.993 54.000 0.009 0.000 0.806 13 D CB 0.055 40.868 40.800 0.023 0.000 1.160 13 D HN 0.077 nan 8.370 nan 0.000 0.514 14 A N 0.211 123.020 122.820 -0.019 0.000 2.414 14 A HA 0.797 5.118 4.320 0.001 0.000 0.278 14 A C -1.045 176.507 177.584 -0.053 0.000 1.228 14 A CA -0.590 51.420 52.037 -0.045 0.000 0.857 14 A CB 2.085 21.041 19.000 -0.074 0.000 1.389 14 A HN 0.057 nan 8.150 nan 0.000 0.452 15 E N -0.618 119.535 120.200 -0.078 0.000 2.381 15 E HA 0.572 4.923 4.350 0.001 0.000 0.286 15 E C -2.196 174.322 176.600 -0.137 0.000 0.960 15 E CA -0.400 55.946 56.400 -0.091 0.000 0.793 15 E CB 1.384 31.045 29.700 -0.064 0.000 1.225 15 E HN 0.597 nan 8.360 nan 0.000 0.420 16 L N 2.596 123.695 121.223 -0.206 0.000 2.422 16 L HA 0.599 4.939 4.340 0.001 0.000 0.264 16 L C -0.921 175.719 176.870 -0.383 0.000 0.984 16 L CA -0.979 53.657 54.840 -0.341 0.000 0.819 16 L CB 2.303 44.020 42.059 -0.570 0.000 1.330 16 L HN 0.528 nan 8.230 nan 0.000 0.410 17 E N 1.895 121.913 120.200 -0.303 0.000 2.185 17 E HA 0.609 4.960 4.350 0.001 0.000 0.261 17 E C -1.456 175.205 176.600 0.102 0.000 0.879 17 E CA -0.065 56.252 56.400 -0.139 0.000 0.756 17 E CB 1.651 31.334 29.700 -0.027 0.000 1.152 17 E HN 0.274 nan 8.360 nan 0.000 0.416 18 F N 0.686 120.640 119.950 0.007 0.000 2.661 18 F HA 0.776 5.304 4.527 0.001 0.000 0.347 18 F C 0.583 176.389 175.800 0.009 0.000 1.086 18 F CA -1.507 56.498 58.000 0.009 0.000 1.016 18 F CB 1.780 40.794 39.000 0.024 0.000 1.368 18 F HN 0.470 nan 8.300 nan 0.000 0.505 19 A N 1.702 124.652 122.820 0.217 0.000 2.843 19 A HA 0.344 4.665 4.320 0.001 0.000 0.248 19 A C -0.546 177.081 177.584 0.072 0.000 0.904 19 A CA -0.233 51.868 52.037 0.107 0.000 1.091 19 A CB -0.419 18.619 19.000 0.063 0.000 1.208 19 A HN 0.513 nan 8.150 nan 0.000 0.476 20 I N 0.394 121.026 120.570 0.103 0.000 3.058 20 I HA -0.037 4.133 4.170 0.001 0.000 0.299 20 I C 0.259 176.406 176.117 0.050 0.000 1.238 20 I CA 0.861 62.198 61.300 0.063 0.000 1.423 20 I CB 0.503 38.573 38.000 0.116 0.000 1.330 20 I HN 0.431 nan 8.210 nan 0.000 0.589 21 Q N 7.810 127.629 119.800 0.031 0.000 2.288 21 Q HA 0.216 4.557 4.340 0.001 0.000 0.254 21 Q C -1.709 174.312 176.000 0.036 0.000 0.932 21 Q CA -1.780 54.039 55.803 0.027 0.000 0.902 21 Q CB 0.456 29.202 28.738 0.014 0.000 1.203 21 Q HN 0.416 nan 8.270 nan 0.000 0.415 22 P HA -0.204 nan 4.420 nan 0.000 0.219 22 P C 0.627 177.946 177.300 0.032 0.000 1.145 22 P CA 1.337 64.456 63.100 0.032 0.000 0.813 22 P CB 0.261 31.974 31.700 0.023 0.000 0.771 23 N N -1.766 116.951 118.700 0.028 0.000 2.336 23 N HA -0.019 4.721 4.740 0.001 0.000 0.189 23 N C 0.123 175.652 175.510 0.032 0.000 1.113 23 N CA 0.326 53.392 53.050 0.027 0.000 0.858 23 N CB -0.842 37.657 38.487 0.020 0.000 0.970 23 N HN 0.135 nan 8.380 nan 0.000 0.471 24 T N -0.382 114.195 114.554 0.040 0.000 2.910 24 T HA 0.344 4.695 4.350 0.001 0.000 0.293 24 T C 0.571 175.305 174.700 0.057 0.000 1.015 24 T CA -0.534 61.594 62.100 0.047 0.000 1.094 24 T CB 1.339 70.239 68.868 0.054 0.000 0.968 24 T HN 0.264 nan 8.240 nan 0.000 0.521 25 T N -0.504 114.084 114.554 0.058 0.000 2.944 25 T HA 0.583 4.933 4.350 0.001 0.000 0.284 25 T C 1.714 176.459 174.700 0.075 0.000 1.010 25 T CA -0.390 61.747 62.100 0.061 0.000 1.025 25 T CB 1.126 70.025 68.868 0.052 0.000 1.079 25 T HN 0.724 nan 8.240 nan 0.000 0.516 26 G N 0.928 109.769 108.800 0.069 0.000 2.491 26 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 26 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 26 G C 1.519 176.492 174.900 0.122 0.000 1.180 26 G CA 0.669 45.814 45.100 0.075 0.000 0.774 26 G HN 0.705 nan 8.290 nan 0.000 0.562 27 K N 0.481 120.936 120.400 0.092 0.000 2.034 27 K HA -0.178 4.143 4.320 0.001 0.000 0.214 27 K C 2.716 179.416 176.600 0.167 0.000 1.051 27 K CA 1.970 58.320 56.287 0.105 0.000 0.931 27 K CB -0.558 31.975 32.500 0.055 0.000 0.715 27 K HN 0.508 nan 8.250 nan 0.000 0.446 28 Q N 0.037 119.906 119.800 0.115 0.000 2.135 28 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 28 Q C 2.086 178.156 176.000 0.115 0.000 0.981 28 Q CA 1.413 57.275 55.803 0.098 0.000 0.856 28 Q CB -0.167 28.609 28.738 0.064 0.000 0.902 28 Q HN 0.194 nan 8.270 nan 0.000 0.425 29 L N -0.281 121.027 121.223 0.141 0.000 2.156 29 L HA -0.064 4.276 4.340 0.001 0.000 0.208 29 L C 1.891 178.871 176.870 0.184 0.000 1.095 29 L CA 1.350 56.289 54.840 0.165 0.000 0.770 29 L CB -0.483 41.669 42.059 0.155 0.000 0.914 29 L HN 0.097 nan 8.230 nan 0.000 0.439 30 F N 0.962 120.949 119.950 0.063 0.000 2.026 30 F HA -0.250 4.277 4.527 0.001 0.000 0.296 30 F C 2.192 178.027 175.800 0.058 0.000 1.133 30 F CA 2.208 60.255 58.000 0.078 0.000 1.188 30 F CB -0.500 38.557 39.000 0.094 0.000 0.968 30 F HN 0.196 nan 8.300 nan 0.000 0.476 31 D N -0.060 120.507 120.400 0.279 0.000 2.172 31 D HA -0.271 4.370 4.640 0.001 0.000 0.196 31 D C 2.056 178.357 176.300 0.002 0.000 0.999 31 D CA 1.560 55.641 54.000 0.135 0.000 0.856 31 D CB -0.644 40.241 40.800 0.141 0.000 0.934 31 D HN 0.374 nan 8.370 nan 0.000 0.453 32 Q N 0.484 120.295 119.800 0.020 0.000 2.020 32 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 32 Q C 2.140 178.163 176.000 0.039 0.000 0.982 32 Q CA 1.132 56.933 55.803 -0.002 0.000 0.838 32 Q CB -0.261 28.478 28.738 0.001 0.000 0.899 32 Q HN 0.164 nan 8.270 nan 0.000 0.423 33 V N -0.624 119.288 119.914 -0.002 0.000 2.223 33 V HA -0.267 3.854 4.120 0.001 0.000 0.244 33 V C 2.281 178.135 176.094 -0.399 0.000 1.045 33 V CA 1.764 63.941 62.300 -0.206 0.000 1.000 33 V CB -0.916 30.643 31.823 -0.441 0.000 0.635 33 V HN 0.269 nan 8.190 nan 0.000 0.445 34 V N 0.127 119.716 119.914 -0.542 0.000 2.363 34 V HA -0.387 3.733 4.120 0.001 0.000 0.254 34 V C 2.391 178.327 176.094 -0.264 0.000 1.074 34 V CA 2.643 64.656 62.300 -0.479 0.000 1.069 34 V CB -0.812 30.805 31.823 -0.342 0.000 0.659 34 V HN 0.607 nan 8.190 nan 0.000 0.455 35 K N 0.406 120.705 120.400 -0.168 0.000 1.975 35 K HA -0.184 4.136 4.320 0.001 0.000 0.210 35 K C 2.308 178.853 176.600 -0.092 0.000 1.041 35 K CA 1.903 58.132 56.287 -0.098 0.000 0.942 35 K CB -0.573 31.889 32.500 -0.062 0.000 0.729 35 K HN 0.553 nan 8.250 nan 0.000 0.439 36 T N -1.209 113.309 114.554 -0.060 0.000 2.996 36 T HA -0.098 4.252 4.350 0.001 0.000 0.271 36 T C 1.526 176.173 174.700 -0.087 0.000 1.126 36 T CA 1.281 63.363 62.100 -0.029 0.000 1.103 36 T CB 0.040 68.961 68.868 0.088 0.000 0.870 36 T HN 0.116 nan 8.240 nan 0.000 0.528 37 V N 0.005 119.820 119.914 -0.165 0.000 3.645 37 V HA 0.510 4.630 4.120 0.001 0.000 0.275 37 V C 1.016 177.012 176.094 -0.164 0.000 1.356 37 V CA 0.587 62.767 62.300 -0.199 0.000 1.051 37 V CB -0.476 31.140 31.823 -0.346 0.000 0.828 37 V HN 0.931 nan 8.190 nan 0.000 0.441 38 G N 1.711 110.425 108.800 -0.142 0.000 2.920 38 G HA2 -0.169 3.791 3.960 0.001 0.000 0.210 38 G HA3 -0.169 3.791 3.960 0.001 0.000 0.210 38 G C -0.935 173.899 174.900 -0.110 0.000 0.806 38 G CA 0.648 45.689 45.100 -0.099 0.000 0.853 38 G HN 0.986 nan 8.290 nan 0.000 0.333 39 L N 2.216 123.374 121.223 -0.107 0.000 2.591 39 L HA 0.718 5.059 4.340 0.001 0.000 0.257 39 L C 0.633 177.466 176.870 -0.062 0.000 0.935 39 L CA -1.262 53.520 54.840 -0.096 0.000 0.873 39 L CB 1.282 43.228 42.059 -0.188 0.000 1.397 39 L HN 0.426 nan 8.230 nan 0.000 0.414 40 R N 1.332 121.808 120.500 -0.040 0.000 2.140 40 R HA 0.124 4.465 4.340 0.001 0.000 0.200 40 R C 0.071 176.232 176.300 -0.233 0.000 1.069 40 R CA 0.487 56.570 56.100 -0.029 0.000 1.088 40 R CB -0.219 30.114 30.300 0.056 0.000 1.012 40 R HN 0.728 nan 8.270 nan 0.000 0.500 41 E N 4.107 124.083 120.200 -0.374 0.000 2.323 41 E HA 0.022 4.372 4.350 0.001 0.000 0.313 41 E C 1.219 177.179 176.600 -1.067 0.000 1.236 41 E CA 0.109 55.758 56.400 -1.251 0.000 1.333 41 E CB -0.172 29.331 29.700 -0.327 0.000 1.138 41 E HN 0.095 nan 8.360 nan 0.000 0.492 42 V N -1.418 118.033 119.914 -0.772 0.000 2.515 42 V HA -0.226 3.895 4.120 0.001 0.000 0.250 42 V C 1.975 178.111 176.094 0.069 0.000 1.058 42 V CA 1.104 63.394 62.300 -0.018 0.000 1.064 42 V CB -1.383 30.617 31.823 0.296 0.000 0.675 42 V HN 0.722 nan 8.190 nan 0.000 0.461 43 W N 0.202 121.587 121.300 0.143 0.000 2.361 43 W HA -0.060 4.600 4.660 0.001 0.000 0.270 43 W C 1.752 178.283 176.519 0.021 0.000 1.210 43 W CA 0.773 58.107 57.345 -0.018 0.000 1.174 43 W CB -1.641 27.688 29.460 -0.218 0.000 1.131 43 W HN 0.249 nan 8.180 nan 0.000 0.575 44 F N -1.310 118.654 119.950 0.024 0.000 2.743 44 F HA 0.187 4.715 4.527 0.001 0.000 0.297 44 F C 0.791 176.262 175.800 -0.548 0.000 1.131 44 F CA -0.355 57.561 58.000 -0.139 0.000 1.426 44 F CB -0.259 38.562 39.000 -0.299 0.000 1.116 44 F HN -0.265 nan 8.300 nan 0.000 0.583 45 F N -0.508 119.469 119.950 0.046 0.000 2.572 45 F HA 0.744 5.272 4.527 0.001 0.000 0.342 45 F C 0.615 176.378 175.800 -0.062 0.000 1.064 45 F CA -1.052 56.846 58.000 -0.169 0.000 1.008 45 F CB 0.973 39.733 39.000 -0.401 0.000 1.303 45 F HN -0.237 nan 8.300 nan 0.000 0.492 46 G N -0.091 108.800 108.800 0.153 0.000 2.559 46 G HA2 0.583 4.543 3.960 0.001 0.000 0.291 46 G HA3 0.583 4.543 3.960 0.001 0.000 0.291 46 G C -2.355 172.856 174.900 0.518 0.000 1.424 46 G CA -0.921 44.344 45.100 0.275 0.000 0.786 46 G HN 0.543 nan 8.290 nan 0.000 0.485 47 L N 0.475 122.044 121.223 0.576 0.000 2.317 47 L HA 0.546 4.887 4.340 0.001 0.000 0.281 47 L C 0.178 177.241 176.870 0.322 0.000 1.024 47 L CA -0.649 54.439 54.840 0.413 0.000 0.810 47 L CB 2.002 44.177 42.059 0.194 0.000 1.240 47 L HN 0.447 nan 8.230 nan 0.000 0.427 48 Q N 2.439 122.295 119.800 0.094 0.000 2.274 48 Q HA 0.558 4.898 4.340 0.001 0.000 0.260 48 Q C -1.556 174.533 176.000 0.148 0.000 0.974 48 Q CA -0.610 55.077 55.803 -0.194 0.000 0.876 48 Q CB 2.478 30.935 28.738 -0.468 0.000 1.297 48 Q HN 0.532 nan 8.270 nan 0.000 0.446 49 Y N -2.021 118.306 120.300 0.045 0.000 2.705 49 Y HA 0.750 5.301 4.550 0.001 0.000 0.332 49 Y C -1.520 174.412 175.900 0.054 0.000 1.221 49 Y CA -1.269 56.936 58.100 0.175 0.000 1.059 49 Y CB 0.672 39.408 38.460 0.461 0.000 1.298 49 Y HN 0.261 nan 8.280 nan 0.000 0.459 50 V N 2.297 122.363 119.914 0.253 0.000 2.667 50 V HA 0.391 4.511 4.120 0.001 0.000 0.308 50 V C -0.713 175.580 176.094 0.331 0.000 1.048 50 V CA -0.561 61.811 62.300 0.120 0.000 0.928 50 V CB 1.530 33.390 31.823 0.062 0.000 1.004 50 V HN 0.889 nan 8.190 nan 0.000 0.444 51 D N 1.575 122.117 120.400 0.237 0.000 2.385 51 D HA 0.230 4.870 4.640 0.001 0.000 0.254 51 D C 1.364 177.778 176.300 0.190 0.000 1.053 51 D CA 0.046 54.225 54.000 0.299 0.000 0.992 51 D CB 1.255 42.228 40.800 0.289 0.000 1.145 51 D HN 0.484 nan 8.370 nan 0.000 0.523 52 S N 0.731 116.527 115.700 0.160 0.000 2.409 52 S HA -0.348 4.123 4.470 0.001 0.000 0.237 52 S C 1.297 175.962 174.600 0.109 0.000 1.060 52 S CA 1.408 59.673 58.200 0.110 0.000 1.052 52 S CB -0.667 62.589 63.200 0.094 0.000 0.871 52 S HN 0.619 nan 8.310 nan 0.000 0.465 53 K N 0.765 121.262 120.400 0.163 0.000 2.426 53 K HA 0.284 4.605 4.320 0.001 0.000 0.193 53 K C 1.158 177.819 176.600 0.102 0.000 1.028 53 K CA 0.403 56.798 56.287 0.179 0.000 1.047 53 K CB -0.061 32.627 32.500 0.314 0.000 0.821 53 K HN 0.635 nan 8.250 nan 0.000 0.513 54 G N 1.191 110.045 108.800 0.091 0.000 2.140 54 G HA2 -0.247 3.714 3.960 0.001 0.000 0.211 54 G HA3 -0.247 3.714 3.960 0.001 0.000 0.211 54 G C -0.707 174.110 174.900 -0.139 0.000 1.013 54 G CA -0.501 44.576 45.100 -0.039 0.000 0.705 54 G HN 0.212 nan 8.290 nan 0.000 0.508 55 Y N 0.980 121.271 120.300 -0.014 0.000 2.328 55 Y HA 0.626 5.177 4.550 0.001 0.000 0.337 55 Y C 1.049 176.874 175.900 -0.125 0.000 1.008 55 Y CA -0.075 57.996 58.100 -0.048 0.000 1.129 55 Y CB 1.801 40.247 38.460 -0.023 0.000 1.185 55 Y HN 0.194 nan 8.280 nan 0.000 0.476 56 S N 2.497 118.173 115.700 -0.041 0.000 2.552 56 S HA 0.248 4.719 4.470 0.001 0.000 0.289 56 S C -0.248 174.163 174.600 -0.315 0.000 1.304 56 S CA 0.246 58.319 58.200 -0.213 0.000 1.063 56 S CB -0.054 63.009 63.200 -0.229 0.000 0.848 56 S HN 0.721 nan 8.310 nan 0.000 0.499 57 T N 4.849 119.031 114.554 -0.620 0.000 2.993 57 T HA 0.299 4.650 4.350 0.001 0.000 0.312 57 T C -1.362 172.907 174.700 -0.719 0.000 1.115 57 T CA -0.470 61.234 62.100 -0.659 0.000 1.027 57 T CB 0.490 68.944 68.868 -0.690 0.000 1.116 57 T HN 0.707 nan 8.240 nan 0.000 0.464 58 W N 3.354 124.550 121.300 -0.173 0.000 2.388 58 W HA 0.476 5.137 4.660 0.001 0.000 0.308 58 W C 0.383 176.974 176.519 0.121 0.000 1.263 58 W CA -0.837 56.487 57.345 -0.034 0.000 1.286 58 W CB 0.380 29.828 29.460 -0.020 0.000 1.294 58 W HN 0.417 nan 8.180 nan 0.000 0.493 59 L N 5.209 126.738 121.223 0.509 0.000 2.513 59 L HA 0.075 4.416 4.340 0.001 0.000 0.272 59 L C 0.430 177.464 176.870 0.274 0.000 1.187 59 L CA -0.148 54.984 54.840 0.486 0.000 0.895 59 L CB -0.024 42.175 42.059 0.233 0.000 1.147 59 L HN 0.269 nan 8.230 nan 0.000 0.483 60 K N 4.738 125.273 120.400 0.225 0.000 2.379 60 K HA 0.159 4.480 4.320 0.001 0.000 0.284 60 K C 0.540 177.192 176.600 0.086 0.000 1.044 60 K CA 0.315 56.685 56.287 0.138 0.000 0.974 60 K CB 0.415 32.990 32.500 0.127 0.000 0.962 60 K HN 0.765 nan 8.250 nan 0.000 0.474 61 L N 2.913 124.161 121.223 0.041 0.000 1.961 61 L HA -0.128 4.213 4.340 0.001 0.000 0.210 61 L C 0.506 177.394 176.870 0.031 0.000 1.072 61 L CA 1.338 56.185 54.840 0.012 0.000 0.749 61 L CB -0.345 41.676 42.059 -0.062 0.000 0.889 61 L HN 0.717 nan 8.230 nan 0.000 0.432 62 N N 1.429 120.144 118.700 0.025 0.000 2.549 62 N HA 0.169 4.910 4.740 0.001 0.000 0.267 62 N C -0.619 174.915 175.510 0.040 0.000 1.182 62 N CA 0.127 53.195 53.050 0.030 0.000 1.019 62 N CB 0.243 38.743 38.487 0.023 0.000 1.380 62 N HN 0.151 nan 8.380 nan 0.000 0.505 63 K N 1.683 122.110 120.400 0.045 0.000 2.891 63 K HA -0.025 4.296 4.320 0.001 0.000 0.315 63 K C -1.290 175.341 176.600 0.051 0.000 1.197 63 K CA -0.707 55.609 56.287 0.048 0.000 0.974 63 K CB 0.787 33.321 32.500 0.057 0.000 1.351 63 K HN 0.148 nan 8.250 nan 0.000 0.404 64 K N 2.145 122.573 120.400 0.047 0.000 2.561 64 K HA -0.042 4.278 4.320 0.001 0.000 0.280 64 K C 1.148 177.779 176.600 0.053 0.000 0.975 64 K CA 0.085 56.400 56.287 0.048 0.000 1.024 64 K CB 0.541 33.066 32.500 0.041 0.000 0.883 64 K HN 0.339 nan 8.250 nan 0.000 0.496 65 V N 2.180 122.132 119.914 0.062 0.000 2.270 65 V HA -0.295 3.825 4.120 0.001 0.000 0.245 65 V C 2.578 178.703 176.094 0.051 0.000 1.043 65 V CA 2.403 64.747 62.300 0.073 0.000 1.014 65 V CB -1.041 30.860 31.823 0.131 0.000 0.645 65 V HN 1.099 nan 8.190 nan 0.000 0.447 66 T N 1.198 115.781 114.554 0.049 0.000 2.653 66 T HA -0.330 4.021 4.350 0.001 0.000 0.268 66 T C 1.254 175.968 174.700 0.023 0.000 1.035 66 T CA 1.866 63.984 62.100 0.030 0.000 1.154 66 T CB -0.784 68.102 68.868 0.030 0.000 0.862 66 T HN 0.751 nan 8.240 nan 0.000 0.441 67 Q N 1.315 121.134 119.800 0.032 0.000 3.247 67 Q HA 0.322 4.663 4.340 0.001 0.000 0.326 67 Q C 0.310 176.338 176.000 0.046 0.000 1.402 67 Q CA -0.271 55.554 55.803 0.036 0.000 0.994 67 Q CB 0.013 28.773 28.738 0.037 0.000 1.647 67 Q HN 0.579 nan 8.270 nan 0.000 0.523 68 Q N 0.948 120.771 119.800 0.039 0.000 1.983 68 Q HA 0.034 4.375 4.340 0.001 0.000 0.204 68 Q C -0.894 175.154 176.000 0.080 0.000 0.789 68 Q CA -0.036 55.806 55.803 0.065 0.000 1.007 68 Q CB 0.625 29.389 28.738 0.043 0.000 1.229 68 Q HN 0.692 nan 8.270 nan 0.000 0.431 69 D N 0.806 121.241 120.400 0.059 0.000 2.689 69 D HA -0.148 4.493 4.640 0.001 0.000 0.237 69 D C -0.806 175.549 176.300 0.093 0.000 1.148 69 D CA 0.280 54.330 54.000 0.082 0.000 0.656 69 D CB -0.733 40.141 40.800 0.123 0.000 1.050 69 D HN 0.045 nan 8.370 nan 0.000 0.426 70 V N 1.057 120.947 119.914 -0.039 0.000 2.614 70 V HA 0.050 4.171 4.120 0.001 0.000 0.291 70 V C 1.241 177.334 176.094 -0.003 0.000 1.049 70 V CA -0.304 61.932 62.300 -0.106 0.000 1.038 70 V CB 1.386 33.044 31.823 -0.275 0.000 0.980 70 V HN 0.301 nan 8.190 nan 0.000 0.481 71 K N 4.351 124.793 120.400 0.069 0.000 2.440 71 K HA -0.043 4.278 4.320 0.001 0.000 0.275 71 K C 0.126 176.711 176.600 -0.024 0.000 1.082 71 K CA -0.174 56.136 56.287 0.038 0.000 1.135 71 K CB 0.190 32.722 32.500 0.053 0.000 0.864 71 K HN 0.457 nan 8.250 nan 0.000 0.479 72 K N 4.619 125.009 120.400 -0.017 0.000 2.250 72 K HA 0.015 4.335 4.320 0.001 0.000 0.277 72 K C -0.405 176.172 176.600 -0.039 0.000 1.091 72 K CA 0.631 56.899 56.287 -0.032 0.000 1.046 72 K CB 0.214 32.705 32.500 -0.015 0.000 0.982 72 K HN 0.636 nan 8.250 nan 0.000 0.429 73 E N 0.865 121.027 120.200 -0.064 0.000 2.378 73 E HA 0.123 4.474 4.350 0.001 0.000 0.265 73 E C 0.966 177.527 176.600 -0.064 0.000 0.932 73 E CA -0.748 55.614 56.400 -0.062 0.000 0.795 73 E CB 1.383 31.036 29.700 -0.078 0.000 1.296 73 E HN 0.357 nan 8.360 nan 0.000 0.438 74 N N 1.727 120.396 118.700 -0.052 0.000 2.025 74 N HA -0.087 4.653 4.740 0.001 0.000 0.194 74 N C -0.932 174.544 175.510 -0.055 0.000 1.044 74 N CA 1.774 54.797 53.050 -0.045 0.000 0.851 74 N CB -0.605 37.861 38.487 -0.034 0.000 1.036 74 N HN 0.330 nan 8.380 nan 0.000 0.422 75 P HA 0.135 nan 4.420 nan 0.000 0.255 75 P C -0.159 177.063 177.300 -0.131 0.000 1.248 75 P CA -0.100 62.953 63.100 -0.078 0.000 0.807 75 P CB 0.186 31.844 31.700 -0.069 0.000 1.150 76 L N 0.383 121.503 121.223 -0.172 0.000 3.177 76 L HA -0.153 4.187 4.340 0.001 0.000 0.640 76 L C -0.364 176.233 176.870 -0.455 0.000 1.018 76 L CA 0.483 55.134 54.840 -0.314 0.000 1.288 76 L CB -1.174 40.694 42.059 -0.319 0.000 1.594 76 L HN 0.135 nan 8.230 nan 0.000 0.796 77 Q N 4.670 124.245 119.800 -0.375 0.000 2.332 77 Q HA 0.540 4.880 4.340 0.001 0.000 0.263 77 Q C -0.420 175.397 176.000 -0.305 0.000 0.979 77 Q CA 0.580 56.223 55.803 -0.266 0.000 0.885 77 Q CB 0.775 29.451 28.738 -0.104 0.000 1.218 77 Q HN 0.534 nan 8.270 nan 0.000 0.405 78 F N 0.748 120.721 119.950 0.038 0.000 2.608 78 F HA 0.405 4.933 4.527 0.001 0.000 0.309 78 F C -0.100 175.737 175.800 0.062 0.000 1.103 78 F CA -1.086 56.962 58.000 0.079 0.000 0.954 78 F CB 2.308 41.353 39.000 0.075 0.000 1.267 78 F HN 0.176 nan 8.300 nan 0.000 0.444 79 K N 2.772 123.355 120.400 0.306 0.000 2.471 79 K HA 0.338 4.659 4.320 0.001 0.000 0.252 79 K C -1.537 175.201 176.600 0.229 0.000 0.938 79 K CA -0.685 55.716 56.287 0.189 0.000 0.796 79 K CB 2.533 35.087 32.500 0.089 0.000 1.161 79 K HN 0.397 nan 8.250 nan 0.000 0.425 80 F N 4.336 124.324 119.950 0.063 0.000 2.421 80 F HA 0.377 4.904 4.527 0.001 0.000 0.358 80 F C -0.238 175.641 175.800 0.131 0.000 1.115 80 F CA -0.038 58.011 58.000 0.081 0.000 1.160 80 F CB 0.420 39.391 39.000 -0.048 0.000 1.123 80 F HN 0.339 nan 8.300 nan 0.000 0.508 81 R N 3.542 123.958 120.500 -0.140 0.000 2.817 81 R HA 0.632 4.973 4.340 0.001 0.000 0.268 81 R C -1.246 174.923 176.300 -0.219 0.000 1.027 81 R CA -1.196 54.848 56.100 -0.093 0.000 0.928 81 R CB 1.285 31.599 30.300 0.024 0.000 1.228 81 R HN 0.616 nan 8.270 nan 0.000 0.469 82 A N 1.155 123.686 122.820 -0.482 0.000 2.366 82 A HA 0.236 4.557 4.320 0.001 0.000 0.272 82 A C 0.878 178.088 177.584 -0.623 0.000 1.135 82 A CA -0.003 51.435 52.037 -0.998 0.000 0.804 82 A CB 0.411 18.439 19.000 -1.619 0.000 1.064 82 A HN 0.726 nan 8.150 nan 0.000 0.499 83 K N 1.822 121.799 120.400 -0.705 0.000 2.348 83 K HA 0.260 4.581 4.320 0.001 0.000 0.194 83 K C -0.837 175.319 176.600 -0.741 0.000 1.052 83 K CA 0.449 56.233 56.287 -0.840 0.000 1.004 83 K CB 0.210 31.749 32.500 -1.601 0.000 0.873 83 K HN 0.683 nan 8.250 nan 0.000 0.523 84 F N 0.040 119.832 119.950 -0.263 0.000 2.576 84 F HA 0.421 4.949 4.527 0.001 0.000 0.313 84 F C -0.549 175.209 175.800 -0.070 0.000 1.078 84 F CA -1.449 56.576 58.000 0.041 0.000 0.921 84 F CB 1.477 40.586 39.000 0.181 0.000 1.232 84 F HN -0.274 nan 8.300 nan 0.000 0.459 85 F N 2.054 122.225 119.950 0.369 0.000 2.538 85 F HA 0.579 5.107 4.527 0.001 0.000 0.325 85 F C -2.087 173.801 175.800 0.148 0.000 1.066 85 F CA -2.517 55.587 58.000 0.173 0.000 0.946 85 F CB 0.837 39.881 39.000 0.073 0.000 1.199 85 F HN 0.128 nan 8.300 nan 0.000 0.473 86 P HA 0.193 nan 4.420 nan 0.000 0.279 86 P C -0.284 177.146 177.300 0.216 0.000 1.282 86 P CA -0.169 63.012 63.100 0.135 0.000 0.788 86 P CB 1.219 32.825 31.700 -0.155 0.000 1.139 87 E N -1.011 119.300 120.200 0.185 0.000 2.276 87 E HA -0.010 4.340 4.350 0.001 0.000 0.193 87 E C -0.197 176.449 176.600 0.076 0.000 0.983 87 E CA 0.691 57.181 56.400 0.150 0.000 0.861 87 E CB 0.242 30.021 29.700 0.132 0.000 0.817 87 E HN 0.458 nan 8.360 nan 0.000 0.485 88 D N -0.534 119.894 120.400 0.047 0.000 2.613 88 D HA 0.050 4.690 4.640 0.001 0.000 0.230 88 D C 0.363 176.642 176.300 -0.034 0.000 1.365 88 D CA -0.272 53.723 54.000 -0.007 0.000 0.976 88 D CB 1.661 42.457 40.800 -0.006 0.000 1.415 88 D HN -0.241 nan 8.370 nan 0.000 0.589 89 V N 2.958 122.821 119.914 -0.084 0.000 2.380 89 V HA -0.216 3.905 4.120 0.001 0.000 0.251 89 V C 1.954 178.000 176.094 -0.080 0.000 1.063 89 V CA 2.472 64.692 62.300 -0.133 0.000 1.055 89 V CB -0.282 31.463 31.823 -0.131 0.000 0.657 89 V HN 0.670 nan 8.190 nan 0.000 0.455 90 S N -0.640 115.026 115.700 -0.057 0.000 2.370 90 S HA -0.221 4.249 4.470 0.001 0.000 0.226 90 S C 1.779 176.375 174.600 -0.007 0.000 1.033 90 S CA 1.879 60.058 58.200 -0.036 0.000 1.011 90 S CB -0.202 62.975 63.200 -0.038 0.000 0.852 90 S HN 0.756 nan 8.310 nan 0.000 0.457 91 E N 0.403 120.606 120.200 0.005 0.000 2.127 91 E HA 0.008 4.359 4.350 0.001 0.000 0.191 91 E C 2.022 178.668 176.600 0.078 0.000 0.964 91 E CA 0.483 56.904 56.400 0.034 0.000 0.832 91 E CB -0.033 29.685 29.700 0.030 0.000 0.790 91 E HN 0.369 nan 8.360 nan 0.000 0.465 92 E N 0.548 120.805 120.200 0.095 0.000 2.152 92 E HA 0.005 4.356 4.350 0.001 0.000 0.192 92 E C 0.092 176.835 176.600 0.238 0.000 0.983 92 E CA 0.516 57.046 56.400 0.217 0.000 0.818 92 E CB 0.283 30.156 29.700 0.288 0.000 0.758 92 E HN 0.084 nan 8.360 nan 0.000 0.467 93 L N 0.831 122.101 121.223 0.079 0.000 2.264 93 L HA 0.270 4.610 4.340 0.001 0.000 0.289 93 L C 0.184 177.112 176.870 0.096 0.000 1.044 93 L CA -0.382 54.508 54.840 0.083 0.000 0.807 93 L CB 1.128 43.154 42.059 -0.054 0.000 1.192 93 L HN 0.035 nan 8.230 nan 0.000 0.425 94 I N -0.023 120.627 120.570 0.134 0.000 3.570 94 I HA 0.063 4.234 4.170 0.001 0.000 0.270 94 I C 0.894 177.067 176.117 0.093 0.000 1.162 94 I CA 0.211 61.573 61.300 0.103 0.000 1.413 94 I CB -0.001 38.067 38.000 0.114 0.000 1.437 94 I HN 0.499 nan 8.210 nan 0.000 0.457 95 Q N 2.641 122.508 119.800 0.111 0.000 2.262 95 Q HA -0.068 4.272 4.340 0.001 0.000 0.298 95 Q C 0.935 176.990 176.000 0.091 0.000 1.083 95 Q CA 0.570 56.427 55.803 0.090 0.000 0.962 95 Q CB 0.484 29.276 28.738 0.090 0.000 1.104 95 Q HN 0.466 nan 8.270 nan 0.000 0.376 96 E N 1.959 122.197 120.200 0.064 0.000 2.204 96 E HA -0.196 4.154 4.350 0.001 0.000 0.195 96 E C 1.476 178.122 176.600 0.077 0.000 0.990 96 E CA 0.772 57.207 56.400 0.058 0.000 0.821 96 E CB -0.019 29.701 29.700 0.032 0.000 0.750 96 E HN 0.484 nan 8.360 nan 0.000 0.477 97 I N 1.251 121.862 120.570 0.068 0.000 2.076 97 I HA -0.281 3.889 4.170 0.001 0.000 0.237 97 I C 2.457 178.660 176.117 0.145 0.000 1.059 97 I CA 1.580 62.920 61.300 0.066 0.000 1.317 97 I CB -1.310 36.696 38.000 0.011 0.000 1.037 97 I HN -0.018 nan 8.210 nan 0.000 0.398 98 T N 0.451 115.121 114.554 0.193 0.000 2.592 98 T HA -0.336 4.015 4.350 0.001 0.000 0.267 98 T C 1.877 176.842 174.700 0.442 0.000 1.060 98 T CA 2.121 64.456 62.100 0.392 0.000 1.167 98 T CB -0.596 68.506 68.868 0.391 0.000 0.863 98 T HN 0.451 nan 8.240 nan 0.000 0.431 99 Q N 0.282 120.246 119.800 0.273 0.000 2.014 99 Q HA -0.157 4.184 4.340 0.001 0.000 0.207 99 Q C 2.589 178.757 176.000 0.281 0.000 0.993 99 Q CA 1.571 57.515 55.803 0.235 0.000 0.850 99 Q CB -0.275 28.530 28.738 0.112 0.000 0.916 99 Q HN 0.426 nan 8.270 nan 0.000 0.417 100 R N 0.691 121.311 120.500 0.201 0.000 2.127 100 R HA -0.133 4.208 4.340 0.001 0.000 0.238 100 R C 2.094 178.557 176.300 0.272 0.000 1.134 100 R CA 0.971 57.197 56.100 0.210 0.000 0.975 100 R CB -0.119 30.253 30.300 0.121 0.000 0.865 100 R HN 0.273 nan 8.270 nan 0.000 0.447 101 L N -0.560 120.817 121.223 0.256 0.000 2.156 101 L HA -0.089 4.252 4.340 0.001 0.000 0.208 101 L C 1.877 178.852 176.870 0.175 0.000 1.095 101 L CA 0.872 55.840 54.840 0.213 0.000 0.770 101 L CB -0.207 41.989 42.059 0.229 0.000 0.914 101 L HN 0.183 nan 8.230 nan 0.000 0.439 102 F N -1.072 118.997 119.950 0.197 0.000 2.187 102 F HA -0.185 4.343 4.527 0.001 0.000 0.295 102 F C 2.287 178.201 175.800 0.190 0.000 1.091 102 F CA 1.144 59.228 58.000 0.140 0.000 1.308 102 F CB -0.339 38.723 39.000 0.102 0.000 1.030 102 F HN -0.042 nan 8.300 nan 0.000 0.487 103 F N 1.024 121.133 119.950 0.265 0.000 2.065 103 F HA -0.278 4.250 4.527 0.001 0.000 0.298 103 F C 1.958 177.782 175.800 0.039 0.000 1.112 103 F CA 1.787 59.866 58.000 0.132 0.000 1.212 103 F CB -0.834 38.189 39.000 0.039 0.000 0.975 103 F HN -0.138 nan 8.300 nan 0.000 0.476 104 L N -0.176 120.984 121.223 -0.104 0.000 2.017 104 L HA -0.255 4.085 4.340 0.001 0.000 0.208 104 L C 2.675 179.447 176.870 -0.163 0.000 1.073 104 L CA 1.979 56.676 54.840 -0.238 0.000 0.745 104 L CB -1.082 40.957 42.059 -0.034 0.000 0.894 104 L HN 0.319 nan 8.230 nan 0.000 0.432 105 Q N 0.066 119.833 119.800 -0.055 0.000 2.020 105 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 105 Q C 2.297 178.306 176.000 0.015 0.000 0.982 105 Q CA 2.046 57.828 55.803 -0.035 0.000 0.838 105 Q CB -0.002 28.689 28.738 -0.078 0.000 0.899 105 Q HN 0.305 nan 8.270 nan 0.000 0.423 106 V N 1.172 121.152 119.914 0.111 0.000 2.392 106 V HA -0.271 3.849 4.120 0.001 0.000 0.249 106 V C 2.327 178.493 176.094 0.120 0.000 1.059 106 V CA 2.112 64.532 62.300 0.200 0.000 1.051 106 V CB -0.556 31.517 31.823 0.418 0.000 0.658 106 V HN 0.360 nan 8.190 nan 0.000 0.455 107 K N 0.203 120.571 120.400 -0.053 0.000 2.001 107 K HA -0.240 4.080 4.320 0.001 0.000 0.208 107 K C 2.262 178.806 176.600 -0.094 0.000 1.048 107 K CA 1.837 58.041 56.287 -0.137 0.000 0.932 107 K CB -0.182 31.898 32.500 -0.701 0.000 0.715 107 K HN 0.563 nan 8.250 nan 0.000 0.437 108 E N 0.177 120.302 120.200 -0.126 0.000 2.086 108 E HA -0.274 4.076 4.350 0.001 0.000 0.200 108 E C 1.694 178.264 176.600 -0.050 0.000 1.012 108 E CA 1.548 57.898 56.400 -0.084 0.000 0.812 108 E CB -0.236 29.420 29.700 -0.073 0.000 0.743 108 E HN 0.421 nan 8.360 nan 0.000 0.453 109 A N 0.823 123.626 122.820 -0.027 0.000 1.978 109 A HA -0.178 4.143 4.320 0.001 0.000 0.220 109 A C 2.118 179.683 177.584 -0.032 0.000 1.170 109 A CA 1.422 53.444 52.037 -0.025 0.000 0.636 109 A CB -0.455 18.539 19.000 -0.009 0.000 0.810 109 A HN 0.364 nan 8.150 nan 0.000 0.448 110 I N -0.240 120.323 120.570 -0.012 0.000 2.162 110 I HA -0.132 4.039 4.170 0.001 0.000 0.238 110 I C 2.299 178.382 176.117 -0.056 0.000 1.076 110 I CA 0.855 62.138 61.300 -0.028 0.000 1.353 110 I CB -1.253 36.760 38.000 0.022 0.000 1.063 110 I HN 0.182 nan 8.210 nan 0.000 0.408 111 L N 1.188 122.382 121.223 -0.049 0.000 2.081 111 L HA -0.215 4.125 4.340 0.001 0.000 0.212 111 L C 1.747 178.578 176.870 -0.064 0.000 1.080 111 L CA 1.672 56.474 54.840 -0.062 0.000 0.754 111 L CB -1.828 40.195 42.059 -0.060 0.000 0.893 111 L HN 0.378 nan 8.230 nan 0.000 0.433 112 N N 0.028 118.693 118.700 -0.059 0.000 2.515 112 N HA -0.105 4.635 4.740 0.001 0.000 0.191 112 N C 0.308 175.780 175.510 -0.064 0.000 1.182 112 N CA 0.295 53.310 53.050 -0.058 0.000 0.879 112 N CB -0.181 38.272 38.487 -0.056 0.000 0.984 112 N HN 0.325 nan 8.380 nan 0.000 0.453 113 D N -0.014 120.345 120.400 -0.069 0.000 3.077 113 D HA -0.197 4.444 4.640 0.001 0.000 0.217 113 D C 0.579 176.832 176.300 -0.077 0.000 1.162 113 D CA 0.843 54.803 54.000 -0.067 0.000 0.943 113 D CB -0.616 40.151 40.800 -0.055 0.000 1.122 113 D HN 0.522 nan 8.370 nan 0.000 0.413 114 E N -0.122 120.027 120.200 -0.085 0.000 2.107 114 E HA -0.011 4.340 4.350 0.001 0.000 0.191 114 E C 1.109 177.636 176.600 -0.121 0.000 0.982 114 E CA 0.688 57.022 56.400 -0.112 0.000 0.809 114 E CB 0.363 30.007 29.700 -0.094 0.000 0.756 114 E HN 0.430 nan 8.360 nan 0.000 0.459 115 I N 1.577 122.097 120.570 -0.083 0.000 2.330 115 I HA 0.110 4.280 4.170 0.001 0.000 0.289 115 I C -0.303 175.787 176.117 -0.045 0.000 1.001 115 I CA -1.010 60.253 61.300 -0.060 0.000 1.193 115 I CB 0.653 38.628 38.000 -0.041 0.000 1.345 115 I HN 0.006 nan 8.210 nan 0.000 0.461 116 Y N 6.771 126.997 120.300 -0.124 0.000 2.550 116 Y HA 0.163 4.713 4.550 0.001 0.000 0.343 116 Y C -0.035 175.813 175.900 -0.086 0.000 1.245 116 Y CA -0.145 57.888 58.100 -0.112 0.000 1.462 116 Y CB 0.782 39.170 38.460 -0.121 0.000 1.340 116 Y HN 0.664 nan 8.280 nan 0.000 0.604 117 C N 8.743 127.249 119.300 -1.324 0.000 3.018 117 C HA 0.407 4.867 4.460 0.001 0.000 0.413 117 C C -2.714 171.695 174.990 -0.968 0.000 1.015 117 C CA -1.405 57.073 59.018 -0.901 0.000 1.233 117 C CB 0.179 27.651 27.740 -0.446 0.000 1.630 117 C HN 0.816 nan 8.230 nan 0.000 0.532 118 P HA 0.201 nan 4.420 nan 0.000 0.270 118 P C -2.035 175.133 177.300 -0.220 0.000 1.227 118 P CA -0.525 62.406 63.100 -0.283 0.000 0.788 118 P CB 0.494 32.157 31.700 -0.062 0.000 0.926 119 P HA -0.203 nan 4.420 nan 0.000 0.211 119 P C 1.372 178.617 177.300 -0.092 0.000 1.179 119 P CA 1.600 64.613 63.100 -0.146 0.000 0.910 119 P CB -0.157 31.560 31.700 0.027 0.000 0.785 120 E N -0.667 119.550 120.200 0.028 0.000 2.086 120 E HA -0.169 4.182 4.350 0.001 0.000 0.200 120 E C 2.067 178.648 176.600 -0.030 0.000 1.012 120 E CA 1.695 58.138 56.400 0.071 0.000 0.812 120 E CB -1.510 28.252 29.700 0.102 0.000 0.743 120 E HN 0.261 nan 8.360 nan 0.000 0.453 121 T N 1.197 115.698 114.554 -0.088 0.000 2.788 121 T HA -0.090 4.260 4.350 0.001 0.000 0.268 121 T C 1.910 176.492 174.700 -0.198 0.000 1.044 121 T CA 1.407 63.414 62.100 -0.154 0.000 1.139 121 T CB -0.221 68.553 68.868 -0.157 0.000 0.867 121 T HN 0.309 nan 8.240 nan 0.000 0.454 122 A N 0.972 123.666 122.820 -0.210 0.000 1.908 122 A HA -0.068 4.252 4.320 0.001 0.000 0.218 122 A C 2.545 180.021 177.584 -0.180 0.000 1.181 122 A CA 1.415 53.319 52.037 -0.222 0.000 0.627 122 A CB -0.965 17.865 19.000 -0.284 0.000 0.818 122 A HN 0.376 nan 8.150 nan 0.000 0.445 123 V N -0.400 119.415 119.914 -0.165 0.000 2.427 123 V HA -0.192 3.929 4.120 0.001 0.000 0.248 123 V C 2.444 178.440 176.094 -0.163 0.000 1.051 123 V CA 1.788 64.035 62.300 -0.087 0.000 1.048 123 V CB -0.692 31.180 31.823 0.080 0.000 0.666 123 V HN 0.581 nan 8.190 nan 0.000 0.456 124 L N -0.460 120.573 121.223 -0.318 0.000 2.072 124 L HA -0.031 4.309 4.340 0.001 0.000 0.205 124 L C 2.126 178.840 176.870 -0.260 0.000 1.079 124 L CA 1.722 56.207 54.840 -0.592 0.000 0.752 124 L CB -0.538 41.102 42.059 -0.698 0.000 0.906 124 L HN 0.178 nan 8.230 nan 0.000 0.436 125 L N -0.701 120.444 121.223 -0.130 0.000 2.131 125 L HA -0.167 4.173 4.340 0.001 0.000 0.210 125 L C 2.616 179.655 176.870 0.282 0.000 1.092 125 L CA 1.032 55.888 54.840 0.027 0.000 0.759 125 L CB -0.759 41.152 42.059 -0.248 0.000 0.903 125 L HN 0.395 nan 8.230 nan 0.000 0.435 126 A N 0.302 123.181 122.820 0.099 0.000 1.858 126 A HA -0.244 4.076 4.320 0.001 0.000 0.216 126 A C 2.512 180.146 177.584 0.083 0.000 1.190 126 A CA 2.105 54.200 52.037 0.097 0.000 0.617 126 A CB -0.840 18.161 19.000 0.002 0.000 0.827 126 A HN 0.525 nan 8.150 nan 0.000 0.443 127 S N -1.093 114.608 115.700 0.001 0.000 2.387 127 S HA -0.261 4.210 4.470 0.001 0.000 0.230 127 S C 1.850 176.481 174.600 0.053 0.000 1.035 127 S CA 1.698 59.894 58.200 -0.007 0.000 1.014 127 S CB -0.938 62.254 63.200 -0.014 0.000 0.836 127 S HN 0.640 nan 8.310 nan 0.000 0.466 128 Y N 1.840 122.259 120.300 0.199 0.000 2.314 128 Y HA 0.177 4.728 4.550 0.001 0.000 0.293 128 Y C 2.960 178.954 175.900 0.158 0.000 1.129 128 Y CA 0.422 58.605 58.100 0.138 0.000 1.201 128 Y CB -0.501 38.029 38.460 0.118 0.000 0.999 128 Y HN 0.388 nan 8.280 nan 0.000 0.541 129 A N -0.163 122.883 122.820 0.376 0.000 1.933 129 A HA -0.177 4.144 4.320 0.001 0.000 0.218 129 A C 2.302 180.011 177.584 0.208 0.000 1.175 129 A CA 1.882 54.104 52.037 0.308 0.000 0.628 129 A CB -1.212 17.921 19.000 0.222 0.000 0.814 129 A HN 0.369 nan 8.150 nan 0.000 0.444 130 V N -1.615 118.366 119.914 0.110 0.000 2.951 130 V HA -0.109 4.012 4.120 0.001 0.000 0.255 130 V C 2.156 178.265 176.094 0.024 0.000 1.088 130 V CA 2.390 64.727 62.300 0.062 0.000 1.109 130 V CB -0.407 31.258 31.823 -0.263 0.000 0.724 130 V HN 0.536 nan 8.190 nan 0.000 0.471 131 Q N 1.628 121.437 119.800 0.015 0.000 2.096 131 Q HA 0.172 4.513 4.340 0.001 0.000 0.197 131 Q C 2.099 178.206 176.000 0.178 0.000 0.964 131 Q CA 2.236 58.138 55.803 0.165 0.000 0.838 131 Q CB -0.721 28.192 28.738 0.291 0.000 0.906 131 Q HN 0.694 nan 8.270 nan 0.000 0.444 132 A N 0.057 122.945 122.820 0.113 0.000 2.168 132 A HA -0.073 4.248 4.320 0.001 0.000 0.215 132 A C 1.885 179.498 177.584 0.049 0.000 1.152 132 A CA 1.384 53.435 52.037 0.024 0.000 0.716 132 A CB -0.334 18.577 19.000 -0.148 0.000 0.794 132 A HN 0.372 nan 8.150 nan 0.000 0.465 133 K N -2.360 118.110 120.400 0.117 0.000 2.286 133 K HA 0.102 4.422 4.320 0.001 0.000 0.203 133 K C 1.219 177.801 176.600 -0.030 0.000 1.078 133 K CA 0.469 56.777 56.287 0.035 0.000 0.957 133 K CB 0.030 32.553 32.500 0.038 0.000 1.018 133 K HN 0.360 nan 8.250 nan 0.000 0.484 134 Y N 0.308 120.674 120.300 0.110 0.000 2.503 134 Y HA 0.294 4.845 4.550 0.001 0.000 0.277 134 Y C 1.163 177.198 175.900 0.226 0.000 1.102 134 Y CA 0.528 58.739 58.100 0.185 0.000 1.261 134 Y CB 0.685 39.217 38.460 0.121 0.000 1.096 134 Y HN 0.361 nan 8.280 nan 0.000 0.546 135 G N 0.367 109.384 108.800 0.362 0.000 2.660 135 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 135 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 135 G C -1.165 173.958 174.900 0.372 0.000 1.345 135 G CA -0.669 44.611 45.100 0.300 0.000 0.877 135 G HN 0.099 nan 8.290 nan 0.000 0.549 136 D N -0.346 120.202 120.400 0.247 0.000 2.443 136 D HA 0.364 5.004 4.640 0.001 0.000 0.234 136 D C 0.592 176.938 176.300 0.076 0.000 1.172 136 D CA 0.427 54.523 54.000 0.161 0.000 0.878 136 D CB 0.153 41.015 40.800 0.103 0.000 1.204 136 D HN 0.628 nan 8.370 nan 0.000 0.453 137 Y N 1.493 121.596 120.300 -0.328 0.000 2.397 137 Y HA 0.211 4.761 4.550 0.001 0.000 0.335 137 Y C -0.233 175.643 175.900 -0.039 0.000 1.213 137 Y CA -0.125 57.710 58.100 -0.440 0.000 1.391 137 Y CB 0.536 38.641 38.460 -0.592 0.000 1.293 137 Y HN 0.208 nan 8.280 nan 0.000 0.557 138 N N 4.949 123.239 118.700 -0.684 0.000 2.549 138 N HA 0.168 4.909 4.740 0.001 0.000 0.290 138 N C -0.106 174.901 175.510 -0.838 0.000 1.122 138 N CA -0.485 52.176 53.050 -0.647 0.000 0.885 138 N CB 1.456 39.755 38.487 -0.314 0.000 1.455 138 N HN 0.809 nan 8.380 nan 0.000 0.521 139 K N 1.497 121.449 120.400 -0.746 0.000 2.074 139 K HA -0.155 4.165 4.320 0.001 0.000 0.209 139 K C 0.947 177.402 176.600 -0.242 0.000 1.048 139 K CA 1.444 57.503 56.287 -0.380 0.000 0.926 139 K CB 0.352 32.755 32.500 -0.163 0.000 0.713 139 K HN 0.608 nan 8.250 nan 0.000 0.444 140 E N 0.752 120.810 120.200 -0.237 0.000 2.007 140 E HA -0.161 4.189 4.350 0.001 0.000 0.194 140 E C 2.197 178.671 176.600 -0.210 0.000 0.999 140 E CA 1.197 57.492 56.400 -0.175 0.000 0.811 140 E CB -0.142 29.469 29.700 -0.148 0.000 0.762 140 E HN 0.252 nan 8.360 nan 0.000 0.450 141 I N 0.919 121.294 120.570 -0.325 0.000 2.110 141 I HA -0.185 3.986 4.170 0.001 0.000 0.236 141 I C 1.115 176.964 176.117 -0.447 0.000 1.068 141 I CA 0.873 61.918 61.300 -0.424 0.000 1.333 141 I CB -0.450 37.153 38.000 -0.661 0.000 1.054 141 I HN 0.130 nan 8.210 nan 0.000 0.402 142 H N 3.545 122.449 119.070 -0.277 0.000 2.998 142 H HA 0.227 4.783 4.556 0.001 0.000 0.241 142 H C -0.154 175.031 175.328 -0.238 0.000 1.852 142 H CA -0.000 55.783 56.048 -0.440 0.000 1.419 142 H CB -0.771 28.375 29.762 -1.026 0.000 1.793 142 H HN 0.296 nan 8.280 nan 0.000 0.553 143 K N 3.035 123.450 120.400 0.025 0.000 2.380 143 K HA 0.076 4.396 4.320 0.001 0.000 0.267 143 K C -1.932 174.825 176.600 0.262 0.000 0.990 143 K CA -1.404 54.946 56.287 0.105 0.000 0.946 143 K CB 0.103 32.648 32.500 0.075 0.000 0.937 143 K HN 0.319 nan 8.250 nan 0.000 0.491 144 P HA -0.181 nan 4.420 nan 0.000 0.267 144 P C 0.412 177.855 177.300 0.237 0.000 1.175 144 P CA 0.848 64.104 63.100 0.260 0.000 0.763 144 P CB 0.240 32.030 31.700 0.150 0.000 0.795 145 G N 2.277 111.183 108.800 0.178 0.000 2.176 145 G HA2 -0.312 3.648 3.960 0.001 0.000 0.252 145 G HA3 -0.312 3.648 3.960 0.001 0.000 0.252 145 G C 0.474 175.440 174.900 0.110 0.000 1.024 145 G CA 0.547 45.696 45.100 0.081 0.000 0.755 145 G HN 0.722 nan 8.290 nan 0.000 0.507 146 Y N -1.939 118.414 120.300 0.088 0.000 2.516 146 Y HA 0.518 5.068 4.550 0.001 0.000 0.291 146 Y C 2.171 178.111 175.900 0.068 0.000 1.131 146 Y CA 0.775 58.944 58.100 0.115 0.000 1.281 146 Y CB -0.096 38.471 38.460 0.177 0.000 1.013 146 Y HN 0.246 nan 8.280 nan 0.000 0.554 147 L N 0.477 121.381 121.223 -0.531 0.000 2.554 147 L HA 0.312 4.653 4.340 0.001 0.000 0.225 147 L C 2.502 179.286 176.870 -0.145 0.000 1.104 147 L CA 0.402 54.999 54.840 -0.406 0.000 0.866 147 L CB -0.324 41.378 42.059 -0.595 0.000 1.047 147 L HN 0.320 nan 8.230 nan 0.000 0.468 148 A N 0.304 123.069 122.820 -0.091 0.000 2.255 148 A HA -0.182 4.139 4.320 0.001 0.000 0.218 148 A C 1.560 179.149 177.584 0.008 0.000 1.175 148 A CA 1.500 53.523 52.037 -0.024 0.000 0.682 148 A CB -0.408 18.594 19.000 0.004 0.000 0.784 148 A HN 0.471 nan 8.150 nan 0.000 0.482 149 N N 0.229 118.946 118.700 0.029 0.000 2.238 149 N HA 0.084 4.824 4.740 0.001 0.000 0.235 149 N C -1.157 174.383 175.510 0.050 0.000 1.209 149 N CA -0.027 53.050 53.050 0.045 0.000 0.879 149 N CB 0.580 39.108 38.487 0.069 0.000 1.136 149 N HN 0.446 nan 8.380 nan 0.000 0.517 150 D N 0.583 121.005 120.400 0.036 0.000 2.256 150 D HA 0.170 4.811 4.640 0.001 0.000 0.246 150 D C -0.011 176.295 176.300 0.009 0.000 1.042 150 D CA -0.365 53.660 54.000 0.042 0.000 0.841 150 D CB 2.241 43.082 40.800 0.068 0.000 1.223 150 D HN -0.156 nan 8.370 nan 0.000 0.470 151 R N 2.636 123.139 120.500 0.004 0.000 2.429 151 R HA 0.180 4.521 4.340 0.001 0.000 0.302 151 R C 0.816 177.102 176.300 -0.025 0.000 1.268 151 R CA -0.037 56.052 56.100 -0.018 0.000 1.090 151 R CB -0.187 30.099 30.300 -0.023 0.000 1.102 151 R HN 0.411 nan 8.270 nan 0.000 0.522 152 L N 3.283 124.485 121.223 -0.035 0.000 2.463 152 L HA 0.186 4.527 4.340 0.001 0.000 0.219 152 L C -0.115 176.714 176.870 -0.069 0.000 1.088 152 L CA 0.185 55.002 54.840 -0.038 0.000 0.849 152 L CB 0.099 42.134 42.059 -0.041 0.000 1.012 152 L HN 0.364 nan 8.230 nan 0.000 0.468 153 L N -0.452 120.705 121.223 -0.111 0.000 2.371 153 L HA 0.548 4.888 4.340 0.001 0.000 0.262 153 L C -2.405 174.370 176.870 -0.158 0.000 1.006 153 L CA -2.288 52.447 54.840 -0.176 0.000 0.818 153 L CB 1.515 43.385 42.059 -0.315 0.000 1.354 153 L HN -0.273 nan 8.230 nan 0.000 0.415 154 P HA 0.126 nan 4.420 nan 0.000 0.271 154 P C -0.169 177.050 177.300 -0.135 0.000 1.218 154 P CA -0.316 62.703 63.100 -0.135 0.000 0.780 154 P CB 0.990 32.604 31.700 -0.144 0.000 0.901 155 Q N 2.001 121.746 119.800 -0.091 0.000 2.062 155 Q HA -0.221 4.119 4.340 0.001 0.000 0.209 155 Q C 2.288 178.249 176.000 -0.066 0.000 0.996 155 Q CA 2.041 57.802 55.803 -0.070 0.000 0.859 155 Q CB -0.853 27.858 28.738 -0.045 0.000 0.920 155 Q HN 0.488 nan 8.270 nan 0.000 0.415 156 R N -0.031 120.436 120.500 -0.055 0.000 2.154 156 R HA -0.180 4.161 4.340 0.001 0.000 0.248 156 R C 1.721 177.996 176.300 -0.042 0.000 1.155 156 R CA 1.541 57.625 56.100 -0.026 0.000 0.979 156 R CB -0.188 30.116 30.300 0.005 0.000 0.869 156 R HN 0.224 nan 8.270 nan 0.000 0.452 157 V N 1.044 120.878 119.914 -0.133 0.000 2.548 157 V HA -0.194 3.927 4.120 0.001 0.000 0.249 157 V C 2.212 178.215 176.094 -0.152 0.000 1.055 157 V CA 1.453 63.616 62.300 -0.229 0.000 1.065 157 V CB -0.301 31.220 31.823 -0.503 0.000 0.681 157 V HN 0.327 nan 8.190 nan 0.000 0.462 158 L N -0.440 120.715 121.223 -0.113 0.000 2.217 158 L HA 0.022 4.362 4.340 0.001 0.000 0.211 158 L C 0.830 177.766 176.870 0.111 0.000 1.107 158 L CA 0.898 55.767 54.840 0.047 0.000 0.783 158 L CB -0.311 41.750 42.059 0.004 0.000 0.919 158 L HN 0.328 nan 8.230 nan 0.000 0.442 159 E N 1.828 122.065 120.200 0.060 0.000 2.042 159 E HA 0.151 4.502 4.350 0.001 0.000 0.260 159 E C -0.186 176.471 176.600 0.096 0.000 0.975 159 E CA 0.042 56.482 56.400 0.067 0.000 0.799 159 E CB 0.849 30.571 29.700 0.037 0.000 1.131 159 E HN 0.454 nan 8.360 nan 0.000 0.423 160 Q N 0.656 120.542 119.800 0.143 0.000 1.406 160 Q HA -0.018 4.323 4.340 0.001 0.000 0.136 160 Q C 0.387 176.528 176.000 0.236 0.000 0.771 160 Q CA -0.408 55.494 55.803 0.165 0.000 0.654 160 Q CB -0.351 28.487 28.738 0.166 0.000 1.160 160 Q HN 0.437 nan 8.270 nan 0.000 0.330 161 H N 2.212 121.350 119.070 0.113 0.000 1.452 161 H HA -0.325 4.231 4.556 0.001 0.000 0.090 161 H C 0.612 175.977 175.328 0.062 0.000 2.582 161 H CA 2.490 58.584 56.048 0.077 0.000 1.901 161 H CB -0.384 29.402 29.762 0.040 0.000 2.257 161 H HN 0.468 nan 8.280 nan 0.000 0.961 162 K N -1.592 119.183 120.400 0.626 0.000 3.578 162 K HA -0.240 4.080 4.320 0.001 0.000 0.270 162 K C -1.027 175.569 176.600 -0.006 0.000 1.003 162 K CA 1.700 58.121 56.287 0.225 0.000 1.128 162 K CB -1.073 31.477 32.500 0.083 0.000 1.341 162 K HN 0.232 nan 8.250 nan 0.000 0.499 163 L N -0.382 120.769 121.223 -0.120 0.000 2.568 163 L HA 0.392 4.732 4.340 0.001 0.000 0.257 163 L C -0.075 176.632 176.870 -0.273 0.000 1.024 163 L CA -0.101 54.510 54.840 -0.382 0.000 0.854 163 L CB 1.749 43.163 42.059 -1.074 0.000 1.460 163 L HN 0.222 nan 8.230 nan 0.000 0.409 164 T N -3.327 111.081 114.554 -0.243 0.000 2.952 164 T HA 0.351 4.702 4.350 0.001 0.000 0.286 164 T C 0.737 175.442 174.700 0.008 0.000 1.024 164 T CA -0.552 61.490 62.100 -0.096 0.000 1.029 164 T CB 1.463 70.283 68.868 -0.080 0.000 1.094 164 T HN 0.673 nan 8.240 nan 0.000 0.515 165 K N 0.031 120.476 120.400 0.075 0.000 2.281 165 K HA -0.148 4.173 4.320 0.001 0.000 0.203 165 K C 1.503 178.154 176.600 0.085 0.000 1.046 165 K CA 1.404 57.768 56.287 0.128 0.000 0.938 165 K CB 0.001 32.542 32.500 0.069 0.000 0.737 165 K HN 0.584 nan 8.250 nan 0.000 0.458 166 E N 0.677 120.890 120.200 0.022 0.000 2.122 166 E HA -0.124 4.227 4.350 0.001 0.000 0.190 166 E C 2.013 178.601 176.600 -0.020 0.000 0.977 166 E CA 0.952 57.352 56.400 -0.001 0.000 0.820 166 E CB -0.101 29.590 29.700 -0.014 0.000 0.770 166 E HN 0.490 nan 8.360 nan 0.000 0.462 167 Q N -0.447 119.307 119.800 -0.076 0.000 2.079 167 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 167 Q C 2.061 177.992 176.000 -0.115 0.000 0.974 167 Q CA 1.085 56.797 55.803 -0.153 0.000 0.840 167 Q CB -0.235 28.331 28.738 -0.287 0.000 0.898 167 Q HN 0.351 nan 8.270 nan 0.000 0.430 168 W N 1.254 122.538 121.300 -0.027 0.000 2.363 168 W HA -0.157 4.504 4.660 0.001 0.000 0.296 168 W C 2.041 178.536 176.519 -0.040 0.000 1.212 168 W CA 0.532 57.862 57.345 -0.025 0.000 1.260 168 W CB 0.166 29.609 29.460 -0.028 0.000 1.131 168 W HN 0.231 nan 8.180 nan 0.000 0.530 169 E N 0.152 120.454 120.200 0.171 0.000 2.110 169 E HA -0.251 4.100 4.350 0.001 0.000 0.193 169 E C 2.039 178.638 176.600 -0.002 0.000 0.988 169 E CA 1.259 57.680 56.400 0.035 0.000 0.804 169 E CB -0.129 29.554 29.700 -0.027 0.000 0.745 169 E HN 0.289 nan 8.360 nan 0.000 0.458 170 E N 0.512 120.715 120.200 0.006 0.000 2.046 170 E HA -0.195 4.155 4.350 0.001 0.000 0.190 170 E C 2.042 178.645 176.600 0.005 0.000 0.982 170 E CA 0.575 56.964 56.400 -0.018 0.000 0.800 170 E CB 0.158 29.836 29.700 -0.037 0.000 0.756 170 E HN 0.034 nan 8.360 nan 0.000 0.449 171 R N 0.513 121.046 120.500 0.055 0.000 2.133 171 R HA -0.162 4.178 4.340 0.001 0.000 0.247 171 R C 2.365 178.771 176.300 0.177 0.000 1.151 171 R CA 1.136 57.309 56.100 0.120 0.000 0.971 171 R CB -0.746 29.708 30.300 0.256 0.000 0.866 171 R HN 0.411 nan 8.270 nan 0.000 0.447 172 I N 0.321 120.984 120.570 0.154 0.000 2.286 172 I HA -0.206 3.964 4.170 0.001 0.000 0.245 172 I C 2.715 178.883 176.117 0.086 0.000 1.104 172 I CA 0.854 62.234 61.300 0.133 0.000 1.397 172 I CB -0.386 37.642 38.000 0.047 0.000 1.072 172 I HN 0.170 nan 8.210 nan 0.000 0.417 173 Q N 1.239 121.045 119.800 0.011 0.000 2.224 173 Q HA -0.181 4.160 4.340 0.001 0.000 0.203 173 Q C 1.727 177.657 176.000 -0.117 0.000 0.970 173 Q CA 1.198 56.990 55.803 -0.019 0.000 0.865 173 Q CB -0.003 28.707 28.738 -0.047 0.000 0.922 173 Q HN 0.525 nan 8.270 nan 0.000 0.445 174 N N -0.191 118.447 118.700 -0.104 0.000 2.120 174 N HA -0.169 4.571 4.740 0.001 0.000 0.188 174 N C 1.334 176.698 175.510 -0.244 0.000 1.024 174 N CA 1.239 54.168 53.050 -0.202 0.000 0.852 174 N CB -0.595 37.759 38.487 -0.222 0.000 1.003 174 N HN 0.338 nan 8.380 nan 0.000 0.424 175 W N 1.107 122.291 121.300 -0.194 0.000 2.378 175 W HA -0.047 4.614 4.660 0.002 0.000 0.313 175 W C 2.505 178.707 176.519 -0.528 0.000 1.197 175 W CA 1.175 58.313 57.345 -0.345 0.000 1.304 175 W CB -0.850 28.433 29.460 -0.295 0.000 1.148 175 W HN 0.323 nan 8.180 nan 0.000 0.494 176 H N 0.568 119.538 119.070 -0.168 0.000 2.325 176 H HA -0.273 4.283 4.556 0.001 0.000 0.293 176 H C 1.760 177.004 175.328 -0.141 0.000 1.106 176 H CA 2.053 58.016 56.048 -0.142 0.000 1.247 176 H CB -0.064 29.677 29.762 -0.035 0.000 1.359 176 H HN 0.235 nan 8.280 nan 0.000 0.488 177 E N 0.062 120.140 120.200 -0.203 0.000 2.267 177 E HA -0.164 4.187 4.350 0.001 0.000 0.197 177 E C 1.274 177.815 176.600 -0.099 0.000 0.998 177 E CA 0.935 57.213 56.400 -0.203 0.000 0.830 177 E CB 0.011 29.546 29.700 -0.275 0.000 0.751 177 E HN 0.683 nan 8.360 nan 0.000 0.491 178 E N -0.419 119.687 120.200 -0.156 0.000 2.419 178 E HA 0.042 4.392 4.350 0.001 0.000 0.190 178 E C 0.241 176.912 176.600 0.118 0.000 1.040 178 E CA 0.003 56.362 56.400 -0.067 0.000 0.900 178 E CB 0.260 29.881 29.700 -0.131 0.000 1.054 178 E HN 0.427 nan 8.360 nan 0.000 0.462 179 H N -0.412 118.758 119.070 0.166 0.000 2.785 179 H HA 0.173 4.729 4.556 0.001 0.000 0.268 179 H C 0.312 175.746 175.328 0.175 0.000 1.153 179 H CA -0.607 55.561 56.048 0.200 0.000 1.111 179 H CB 0.674 30.571 29.762 0.226 0.000 1.633 179 H HN -0.109 nan 8.280 nan 0.000 0.576 180 R N 0.862 121.498 120.500 0.227 0.000 2.566 180 R HA -0.016 4.325 4.340 0.001 0.000 0.273 180 R C 0.968 177.357 176.300 0.148 0.000 0.981 180 R CA 1.501 57.697 56.100 0.160 0.000 1.091 180 R CB -0.001 30.360 30.300 0.101 0.000 0.924 180 R HN 0.614 nan 8.270 nan 0.000 0.411 181 G N 3.247 112.126 108.800 0.131 0.000 2.176 181 G HA2 -0.329 3.631 3.960 0.001 0.000 0.253 181 G HA3 -0.329 3.631 3.960 0.001 0.000 0.253 181 G C 0.169 175.134 174.900 0.109 0.000 0.979 181 G CA 0.252 45.415 45.100 0.105 0.000 0.641 181 G HN 0.592 nan 8.290 nan 0.000 0.530 182 M N 2.501 122.186 119.600 0.143 0.000 2.162 182 M HA 0.504 4.984 4.480 0.001 0.000 0.356 182 M C 0.458 176.818 176.300 0.100 0.000 1.303 182 M CA -0.768 54.606 55.300 0.123 0.000 1.116 182 M CB 0.255 32.951 32.600 0.161 0.000 1.632 182 M HN 0.012 nan 8.290 nan 0.000 0.469 183 L N 4.532 125.791 121.223 0.061 0.000 2.467 183 L HA 0.075 4.415 4.340 0.001 0.000 0.270 183 L C 1.466 178.350 176.870 0.022 0.000 1.205 183 L CA 0.644 55.509 54.840 0.041 0.000 0.828 183 L CB -0.284 41.788 42.059 0.021 0.000 1.101 183 L HN 0.877 nan 8.230 nan 0.000 0.479 184 R N 1.493 122.002 120.500 0.015 0.000 2.096 184 R HA -0.211 4.130 4.340 0.001 0.000 0.240 184 R C 1.592 177.843 176.300 -0.082 0.000 1.139 184 R CA 2.069 58.157 56.100 -0.020 0.000 0.952 184 R CB 0.251 30.543 30.300 -0.013 0.000 0.854 184 R HN 0.700 nan 8.270 nan 0.000 0.436 185 E N 0.609 120.772 120.200 -0.062 0.000 2.051 185 E HA -0.162 4.188 4.350 0.001 0.000 0.192 185 E C 1.742 178.284 176.600 -0.098 0.000 0.991 185 E CA 1.632 57.985 56.400 -0.079 0.000 0.799 185 E CB -0.254 29.423 29.700 -0.038 0.000 0.748 185 E HN 0.397 nan 8.360 nan 0.000 0.449 186 D N -0.169 120.191 120.400 -0.066 0.000 2.144 186 D HA -0.088 4.553 4.640 0.001 0.000 0.199 186 D C 1.931 178.158 176.300 -0.122 0.000 0.984 186 D CA 1.063 55.018 54.000 -0.074 0.000 0.834 186 D CB -0.312 40.467 40.800 -0.035 0.000 0.955 186 D HN 0.010 nan 8.370 nan 0.000 0.465 187 S N 0.151 115.791 115.700 -0.100 0.000 2.359 187 S HA -0.137 4.334 4.470 0.001 0.000 0.224 187 S C 2.059 176.530 174.600 -0.214 0.000 1.035 187 S CA 0.902 59.046 58.200 -0.094 0.000 1.018 187 S CB -0.159 63.048 63.200 0.011 0.000 0.876 187 S HN 0.305 nan 8.310 nan 0.000 0.448 188 M N -0.084 119.294 119.600 -0.369 0.000 2.149 188 M HA -0.119 4.362 4.480 0.001 0.000 0.261 188 M C 2.264 178.460 176.300 -0.173 0.000 1.064 188 M CA 1.334 56.259 55.300 -0.625 0.000 1.102 188 M CB -0.390 31.747 32.600 -0.772 0.000 1.369 188 M HN 0.278 nan 8.290 nan 0.000 0.408 189 M N 0.304 119.817 119.600 -0.146 0.000 2.254 189 M HA -0.093 4.388 4.480 0.001 0.000 0.265 189 M C 1.785 177.998 176.300 -0.146 0.000 1.066 189 M CA 1.559 56.807 55.300 -0.087 0.000 1.123 189 M CB -0.236 32.311 32.600 -0.089 0.000 1.388 189 M HN 0.006 nan 8.290 nan 0.000 0.425 190 E N -1.472 118.549 120.200 -0.298 0.000 2.268 190 E HA -0.185 4.166 4.350 0.001 0.000 0.195 190 E C 1.816 178.120 176.600 -0.494 0.000 0.995 190 E CA 0.948 57.016 56.400 -0.553 0.000 0.836 190 E CB -0.519 28.510 29.700 -1.118 0.000 0.763 190 E HN 0.658 nan 8.360 nan 0.000 0.491 191 Y N 0.878 120.981 120.300 -0.327 0.000 2.184 191 Y HA -0.087 4.464 4.550 0.001 0.000 0.290 191 Y C 2.167 178.067 175.900 -0.000 0.000 1.129 191 Y CA 1.187 59.266 58.100 -0.035 0.000 1.144 191 Y CB -0.144 38.496 38.460 0.299 0.000 0.995 191 Y HN -0.076 nan 8.280 nan 0.000 0.513 192 L N 0.161 121.520 121.223 0.226 0.000 2.083 192 L HA -0.231 4.109 4.340 0.001 0.000 0.209 192 L C 2.233 179.040 176.870 -0.105 0.000 1.083 192 L CA 1.567 56.484 54.840 0.129 0.000 0.752 192 L CB -0.464 41.693 42.059 0.163 0.000 0.899 192 L HN 0.179 nan 8.230 nan 0.000 0.433 193 K N 0.002 120.316 120.400 -0.144 0.000 2.147 193 K HA -0.109 4.211 4.320 0.001 0.000 0.205 193 K C 1.970 178.435 176.600 -0.224 0.000 1.049 193 K CA 1.127 57.303 56.287 -0.185 0.000 0.936 193 K CB -0.027 32.371 32.500 -0.171 0.000 0.722 193 K HN 0.314 nan 8.250 nan 0.000 0.446 194 I N 0.526 120.946 120.570 -0.250 0.000 2.296 194 I HA -0.143 4.028 4.170 0.001 0.000 0.242 194 I C 2.514 178.452 176.117 -0.297 0.000 1.087 194 I CA 0.676 61.822 61.300 -0.257 0.000 1.393 194 I CB -0.414 37.424 38.000 -0.269 0.000 1.093 194 I HN 0.074 nan 8.210 nan 0.000 0.421 195 A N 1.343 123.953 122.820 -0.350 0.000 1.917 195 A HA -0.298 4.023 4.320 0.001 0.000 0.219 195 A C 2.280 179.596 177.584 -0.446 0.000 1.182 195 A CA 2.179 54.039 52.037 -0.295 0.000 0.633 195 A CB -1.009 17.894 19.000 -0.161 0.000 0.819 195 A HN 0.678 nan 8.150 nan 0.000 0.448 196 Q N -1.068 118.262 119.800 -0.784 0.000 2.364 196 Q HA -0.164 4.177 4.340 0.001 0.000 0.209 196 Q C 0.291 175.869 176.000 -0.704 0.000 0.977 196 Q CA 1.585 56.498 55.803 -1.483 0.000 0.885 196 Q CB -0.257 27.884 28.738 -0.996 0.000 0.941 196 Q HN 0.552 nan 8.270 nan 0.000 0.464 197 D N 0.462 120.635 120.400 -0.378 0.000 2.349 197 D HA 0.177 4.817 4.640 0.001 0.000 0.214 197 D C -0.067 176.164 176.300 -0.114 0.000 1.063 197 D CA 0.008 53.891 54.000 -0.194 0.000 0.847 197 D CB 0.368 41.078 40.800 -0.151 0.000 0.933 197 D HN 0.285 nan 8.370 nan 0.000 0.513 198 L N 1.286 122.442 121.223 -0.112 0.000 2.380 198 L HA 0.071 4.412 4.340 0.001 0.000 0.273 198 L C 1.759 178.657 176.870 0.046 0.000 1.138 198 L CA -0.228 54.596 54.840 -0.026 0.000 0.832 198 L CB 1.048 43.092 42.059 -0.025 0.000 1.124 198 L HN -0.159 nan 8.230 nan 0.000 0.454 199 E N 2.364 122.603 120.200 0.066 0.000 2.086 199 E HA -0.274 4.077 4.350 0.001 0.000 0.200 199 E C 1.570 178.233 176.600 0.105 0.000 1.012 199 E CA 1.744 58.197 56.400 0.088 0.000 0.812 199 E CB -0.072 29.688 29.700 0.099 0.000 0.743 199 E HN 0.640 nan 8.360 nan 0.000 0.453 200 M N -0.012 119.649 119.600 0.101 0.000 2.618 200 M HA 0.024 4.504 4.480 0.001 0.000 0.240 200 M C 0.241 176.568 176.300 0.044 0.000 1.123 200 M CA -0.065 55.289 55.300 0.091 0.000 1.060 200 M CB 0.083 32.709 32.600 0.044 0.000 1.535 200 M HN 0.088 nan 8.290 nan 0.000 0.507 201 Y N 1.438 121.685 120.300 -0.089 0.000 2.610 201 Y HA 0.240 4.791 4.550 0.002 0.000 0.332 201 Y C 1.277 177.005 175.900 -0.287 0.000 1.201 201 Y CA 0.635 58.631 58.100 -0.173 0.000 1.465 201 Y CB 0.488 38.871 38.460 -0.128 0.000 1.283 201 Y HN 0.441 nan 8.280 nan 0.000 0.563 202 G N 4.441 112.463 108.800 -1.298 0.000 2.421 202 G HA2 -0.183 3.777 3.960 0.001 0.000 0.300 202 G HA3 -0.183 3.777 3.960 0.001 0.000 0.300 202 G C -0.708 173.852 174.900 -0.567 0.000 0.974 202 G CA 0.575 44.776 45.100 -1.499 0.000 1.062 202 G HN 1.417 nan 8.290 nan 0.000 0.514 203 V N -1.169 118.508 119.914 -0.395 0.000 2.577 203 V HA 0.711 4.832 4.120 0.001 0.000 0.303 203 V C -0.292 175.600 176.094 -0.337 0.000 1.042 203 V CA -1.470 60.655 62.300 -0.291 0.000 0.872 203 V CB 1.583 33.204 31.823 -0.336 0.000 0.998 203 V HN 0.302 nan 8.190 nan 0.000 0.423 204 N N 5.564 124.137 118.700 -0.212 0.000 2.434 204 N HA 0.579 5.319 4.740 0.001 0.000 0.272 204 N C -1.443 173.826 175.510 -0.402 0.000 1.040 204 N CA -0.217 52.717 53.050 -0.194 0.000 0.956 204 N CB 0.975 39.520 38.487 0.098 0.000 1.108 204 N HN 0.732 nan 8.380 nan 0.000 0.481 205 Y N 1.323 121.331 120.300 -0.486 0.000 2.419 205 Y HA 0.588 5.139 4.550 0.001 0.000 0.328 205 Y C -0.554 174.995 175.900 -0.584 0.000 1.162 205 Y CA -0.566 57.317 58.100 -0.363 0.000 1.174 205 Y CB 0.972 39.113 38.460 -0.531 0.000 1.228 205 Y HN 0.369 nan 8.280 nan 0.000 0.473 206 F N 0.247 120.500 119.950 0.505 0.000 2.607 206 F HA 0.257 4.784 4.527 0.001 0.000 0.322 206 F C -0.379 175.595 175.800 0.290 0.000 1.176 206 F CA -1.224 56.994 58.000 0.363 0.000 0.977 206 F CB 1.567 40.670 39.000 0.171 0.000 1.242 206 F HN 0.313 nan 8.300 nan 0.000 0.465 207 E N 4.533 124.869 120.200 0.227 0.000 2.417 207 E HA 0.415 4.766 4.350 0.001 0.000 0.261 207 E C -0.618 176.012 176.600 0.052 0.000 1.000 207 E CA 0.272 56.570 56.400 -0.170 0.000 0.919 207 E CB 0.402 29.983 29.700 -0.199 0.000 0.955 207 E HN 0.553 nan 8.360 nan 0.000 0.455 208 I N -0.234 120.348 120.570 0.021 0.000 3.279 208 I HA 0.633 4.803 4.170 0.001 0.000 0.315 208 I C -1.156 175.028 176.117 0.111 0.000 1.187 208 I CA -1.248 60.144 61.300 0.154 0.000 0.953 208 I CB 2.312 40.455 38.000 0.239 0.000 1.279 208 I HN 0.246 nan 8.210 nan 0.000 0.465 209 K N 1.700 122.207 120.400 0.178 0.000 2.502 209 K HA 0.416 4.737 4.320 0.001 0.000 0.257 209 K C -1.328 175.320 176.600 0.079 0.000 0.938 209 K CA -0.809 55.552 56.287 0.124 0.000 0.819 209 K CB 2.143 34.727 32.500 0.140 0.000 1.333 209 K HN 0.797 nan 8.250 nan 0.000 0.434 210 N N 0.372 119.086 118.700 0.024 0.000 2.476 210 N HA 0.168 4.908 4.740 0.001 0.000 0.287 210 N C 0.324 175.771 175.510 -0.105 0.000 1.262 210 N CA -0.630 52.361 53.050 -0.098 0.000 0.980 210 N CB 0.406 38.871 38.487 -0.037 0.000 1.163 210 N HN 0.245 nan 8.380 nan 0.000 0.592 211 K N -0.155 120.150 120.400 -0.158 0.000 2.044 211 K HA -0.077 4.243 4.320 0.001 0.000 0.210 211 K C 1.194 177.827 176.600 0.056 0.000 1.049 211 K CA 1.435 57.704 56.287 -0.030 0.000 0.927 211 K CB -0.201 32.273 32.500 -0.043 0.000 0.713 211 K HN 0.378 nan 8.250 nan 0.000 0.443 212 K N -0.041 120.377 120.400 0.029 0.000 2.574 212 K HA 0.015 4.335 4.320 0.001 0.000 0.193 212 K C 0.825 177.454 176.600 0.049 0.000 1.035 212 K CA 0.932 57.243 56.287 0.039 0.000 0.982 212 K CB -0.437 32.081 32.500 0.031 0.000 0.795 212 K HN 0.512 nan 8.250 nan 0.000 0.491 213 G N 1.652 110.494 108.800 0.071 0.000 2.160 213 G HA2 -0.256 3.704 3.960 0.001 0.000 0.251 213 G HA3 -0.256 3.704 3.960 0.001 0.000 0.251 213 G C 0.131 175.057 174.900 0.043 0.000 1.008 213 G CA 0.705 45.850 45.100 0.074 0.000 0.724 213 G HN 0.280 nan 8.290 nan 0.000 0.514 214 T N 0.933 115.510 114.554 0.039 0.000 2.897 214 T HA 0.441 4.791 4.350 0.001 0.000 0.294 214 T C 0.377 175.088 174.700 0.019 0.000 1.004 214 T CA -0.247 61.867 62.100 0.024 0.000 1.106 214 T CB 1.298 70.188 68.868 0.038 0.000 0.949 214 T HN 0.386 nan 8.240 nan 0.000 0.520 215 E N 2.769 122.955 120.200 -0.023 0.000 2.217 215 E HA 0.374 4.724 4.350 0.001 0.000 0.279 215 E C -0.405 176.203 176.600 0.014 0.000 1.068 215 E CA -0.127 56.241 56.400 -0.053 0.000 0.882 215 E CB 0.523 30.093 29.700 -0.216 0.000 1.039 215 E HN 0.410 nan 8.360 nan 0.000 0.418 216 L N 1.875 123.099 121.223 0.002 0.000 2.230 216 L HA 0.578 4.919 4.340 0.001 0.000 0.255 216 L C -0.770 176.072 176.870 -0.047 0.000 1.039 216 L CA -1.159 53.714 54.840 0.055 0.000 0.846 216 L CB 1.391 43.527 42.059 0.129 0.000 1.419 216 L HN 0.502 nan 8.230 nan 0.000 0.435 217 W N 1.440 122.859 121.300 0.198 0.000 2.587 217 W HA 0.578 5.238 4.660 0.001 0.000 0.324 217 W C -0.912 175.756 176.519 0.249 0.000 1.040 217 W CA -0.524 56.944 57.345 0.204 0.000 1.222 217 W CB 1.980 31.535 29.460 0.158 0.000 1.381 217 W HN 0.087 nan 8.180 nan 0.000 0.483 218 L N 4.326 125.844 121.223 0.492 0.000 2.298 218 L HA 0.804 5.145 4.340 0.001 0.000 0.284 218 L C 0.008 177.037 176.870 0.264 0.000 1.013 218 L CA -0.209 54.769 54.840 0.230 0.000 0.824 218 L CB 0.607 42.629 42.059 -0.062 0.000 1.221 218 L HN 0.408 nan 8.230 nan 0.000 0.418 219 G N 3.965 112.882 108.800 0.196 0.000 2.425 219 G HA2 0.612 4.573 3.960 0.001 0.000 0.302 219 G HA3 0.612 4.573 3.960 0.001 0.000 0.302 219 G C -1.417 173.470 174.900 -0.020 0.000 1.159 219 G CA -0.495 44.575 45.100 -0.050 0.000 0.865 219 G HN 0.554 nan 8.290 nan 0.000 0.515 220 V N 2.529 122.435 119.914 -0.015 0.000 2.567 220 V HA 0.434 4.555 4.120 0.001 0.000 0.298 220 V C -1.075 175.079 176.094 0.099 0.000 1.047 220 V CA -0.713 61.629 62.300 0.070 0.000 0.880 220 V CB 1.466 33.428 31.823 0.232 0.000 1.009 220 V HN 1.070 nan 8.190 nan 0.000 0.429 221 D N 3.687 124.140 120.400 0.088 0.000 2.798 221 D HA 0.671 5.312 4.640 0.001 0.000 0.308 221 D C 1.111 177.611 176.300 0.332 0.000 1.187 221 D CA 0.015 54.116 54.000 0.168 0.000 1.033 221 D CB 1.432 42.264 40.800 0.054 0.000 1.445 221 D HN 0.426 nan 8.370 nan 0.000 0.550 222 A N -0.608 122.419 122.820 0.346 0.000 1.978 222 A HA -0.087 4.233 4.320 0.001 0.000 0.220 222 A C 1.782 179.689 177.584 0.540 0.000 1.170 222 A CA 1.260 53.567 52.037 0.449 0.000 0.636 222 A CB -0.738 18.484 19.000 0.370 0.000 0.810 222 A HN 0.459 nan 8.150 nan 0.000 0.448 223 L N -2.611 118.764 121.223 0.253 0.000 2.202 223 L HA 0.284 4.625 4.340 0.001 0.000 0.205 223 L C 1.464 177.993 176.870 -0.568 0.000 1.083 223 L CA 1.687 56.586 54.840 0.097 0.000 0.790 223 L CB -1.576 40.515 42.059 0.053 0.000 0.942 223 L HN 0.547 nan 8.230 nan 0.000 0.452 224 G N -1.317 106.961 108.800 -0.869 0.000 2.441 224 G HA2 0.323 4.283 3.960 0.001 0.000 0.225 224 G HA3 0.323 4.283 3.960 0.001 0.000 0.225 224 G C -1.673 172.627 174.900 -0.999 0.000 1.200 224 G CA -0.696 43.416 45.100 -1.647 0.000 0.947 224 G HN -0.073 nan 8.290 nan 0.000 0.484 225 L N 0.947 121.749 121.223 -0.702 0.000 2.346 225 L HA 0.582 4.922 4.340 0.001 0.000 0.274 225 L C -0.391 176.376 176.870 -0.171 0.000 1.007 225 L CA -0.765 53.848 54.840 -0.378 0.000 0.818 225 L CB 2.066 43.887 42.059 -0.398 0.000 1.284 225 L HN 0.513 nan 8.230 nan 0.000 0.424 226 N N 2.021 120.631 118.700 -0.149 0.000 2.262 226 N HA 0.635 5.376 4.740 0.001 0.000 0.295 226 N C -1.537 173.860 175.510 -0.189 0.000 1.161 226 N CA -0.756 52.172 53.050 -0.203 0.000 0.767 226 N CB 2.948 41.213 38.487 -0.371 0.000 1.499 226 N HN 0.255 nan 8.380 nan 0.000 0.476 227 I N 2.266 122.674 120.570 -0.269 0.000 2.406 227 I HA 0.359 4.530 4.170 0.001 0.000 0.290 227 I C -1.071 174.956 176.117 -0.150 0.000 0.999 227 I CA -0.368 60.877 61.300 -0.093 0.000 1.124 227 I CB 0.663 38.631 38.000 -0.055 0.000 1.289 227 I HN 0.403 nan 8.210 nan 0.000 0.441 228 Y N 3.419 123.808 120.300 0.149 0.000 2.549 228 Y HA 0.533 5.083 4.550 0.001 0.000 0.339 228 Y C 0.324 176.356 175.900 0.220 0.000 1.053 228 Y CA -1.153 57.056 58.100 0.182 0.000 1.105 228 Y CB 1.077 39.681 38.460 0.241 0.000 1.258 228 Y HN 0.370 nan 8.280 nan 0.000 0.478 229 E N 1.964 122.369 120.200 0.342 0.000 2.290 229 E HA -0.026 4.324 4.350 0.001 0.000 0.277 229 E C 1.064 177.880 176.600 0.360 0.000 1.035 229 E CA 0.083 56.642 56.400 0.266 0.000 0.873 229 E CB 0.439 30.247 29.700 0.179 0.000 1.029 229 E HN 0.793 nan 8.360 nan 0.000 0.419 230 H N 4.161 123.359 119.070 0.212 0.000 2.414 230 H HA -0.227 4.330 4.556 0.001 0.000 0.290 230 H C 0.826 176.361 175.328 0.345 0.000 1.125 230 H CA 2.300 58.458 56.048 0.184 0.000 1.207 230 H CB 0.445 30.183 29.762 -0.041 0.000 1.356 230 H HN 0.550 nan 8.280 nan 0.000 0.494 231 D N -0.909 119.662 120.400 0.284 0.000 2.328 231 D HA -0.037 4.604 4.640 0.001 0.000 0.226 231 D C -0.162 176.186 176.300 0.080 0.000 1.066 231 D CA 0.097 54.202 54.000 0.175 0.000 0.861 231 D CB -0.010 40.883 40.800 0.155 0.000 0.912 231 D HN 0.214 nan 8.370 nan 0.000 0.521 232 D N 0.657 121.121 120.400 0.107 0.000 2.386 232 D HA 0.145 4.786 4.640 0.001 0.000 0.247 232 D C -0.117 176.200 176.300 0.028 0.000 1.336 232 D CA -0.389 53.635 54.000 0.039 0.000 0.976 232 D CB 1.259 42.110 40.800 0.085 0.000 1.257 232 D HN -0.155 nan 8.370 nan 0.000 0.570 233 K N 2.412 122.664 120.400 -0.246 0.000 2.387 233 K HA 0.150 4.470 4.320 0.001 0.000 0.198 233 K C 1.192 177.624 176.600 -0.280 0.000 1.022 233 K CA 0.042 56.001 56.287 -0.546 0.000 1.128 233 K CB 0.885 32.705 32.500 -1.133 0.000 0.853 233 K HN 0.257 nan 8.250 nan 0.000 0.523 234 L N -0.061 121.134 121.223 -0.047 0.000 2.286 234 L HA 0.024 4.364 4.340 0.001 0.000 0.203 234 L C 1.052 178.036 176.870 0.190 0.000 1.068 234 L CA 0.750 55.617 54.840 0.045 0.000 0.811 234 L CB -0.131 41.895 42.059 -0.056 0.000 0.989 234 L HN -0.003 nan 8.230 nan 0.000 0.467 235 T N -1.890 112.777 114.554 0.189 0.000 2.770 235 T HA 0.601 4.952 4.350 0.001 0.000 0.283 235 T C -2.716 172.033 174.700 0.082 0.000 0.988 235 T CA -2.125 60.046 62.100 0.119 0.000 0.957 235 T CB 1.484 70.377 68.868 0.042 0.000 0.930 235 T HN -0.233 nan 8.240 nan 0.000 0.443 236 P HA 0.268 nan 4.420 nan 0.000 0.275 236 P C 0.640 177.778 177.300 -0.270 0.000 1.227 236 P CA -0.725 62.060 63.100 -0.526 0.000 0.781 236 P CB 0.985 32.316 31.700 -0.614 0.000 0.906 237 K N 2.371 122.624 120.400 -0.245 0.000 2.211 237 K HA 0.117 4.437 4.320 0.001 0.000 0.201 237 K C 0.142 176.628 176.600 -0.190 0.000 1.052 237 K CA 0.969 57.174 56.287 -0.136 0.000 0.973 237 K CB 0.213 32.683 32.500 -0.050 0.000 0.766 237 K HN 0.447 nan 8.250 nan 0.000 0.466 238 I N 0.115 120.525 120.570 -0.266 0.000 2.656 238 I HA 0.320 4.491 4.170 0.001 0.000 0.292 238 I C -0.208 175.654 176.117 -0.425 0.000 1.144 238 I CA -1.207 59.882 61.300 -0.351 0.000 1.038 238 I CB 2.264 40.061 38.000 -0.339 0.000 1.244 238 I HN -0.061 nan 8.210 nan 0.000 0.420 239 G N 3.589 112.049 108.800 -0.567 0.000 2.511 239 G HA2 0.835 4.795 3.960 0.001 0.000 0.318 239 G HA3 0.835 4.795 3.960 0.001 0.000 0.318 239 G C -1.461 172.966 174.900 -0.788 0.000 1.210 239 G CA -0.454 44.359 45.100 -0.479 0.000 0.969 239 G HN 0.409 nan 8.290 nan 0.000 0.484 240 F N 0.394 120.150 119.950 -0.323 0.000 3.228 240 F HA 0.315 4.843 4.527 0.001 0.000 0.390 240 F C -2.433 173.156 175.800 -0.352 0.000 1.235 240 F CA -1.331 56.490 58.000 -0.297 0.000 1.236 240 F CB 2.442 41.256 39.000 -0.309 0.000 1.855 240 F HN 0.141 nan 8.300 nan 0.000 0.647 241 P HA -0.035 nan 4.420 nan 0.000 0.266 241 P C 0.706 177.911 177.300 -0.158 0.000 1.195 241 P CA 0.242 63.231 63.100 -0.185 0.000 0.768 241 P CB 0.662 32.331 31.700 -0.052 0.000 0.838 242 W N 1.543 122.668 121.300 -0.292 0.000 2.313 242 W HA -0.265 4.396 4.660 0.001 0.000 0.293 242 W C 2.406 178.835 176.519 -0.149 0.000 1.216 242 W CA 1.415 58.528 57.345 -0.387 0.000 1.223 242 W CB -0.783 27.971 29.460 -1.178 0.000 1.138 242 W HN 0.386 nan 8.180 nan 0.000 0.535 243 S N -0.315 115.483 115.700 0.164 0.000 2.387 243 S HA -0.170 4.301 4.470 0.001 0.000 0.226 243 S C 1.357 176.056 174.600 0.165 0.000 1.026 243 S CA 1.243 59.586 58.200 0.238 0.000 0.972 243 S CB -0.610 62.754 63.200 0.273 0.000 0.814 243 S HN 0.380 nan 8.310 nan 0.000 0.477 244 E N 0.729 120.998 120.200 0.116 0.000 2.347 244 E HA 0.132 4.482 4.350 0.001 0.000 0.196 244 E C -0.052 176.625 176.600 0.130 0.000 1.008 244 E CA 0.322 56.779 56.400 0.094 0.000 0.852 244 E CB -0.129 29.597 29.700 0.043 0.000 0.783 244 E HN 0.599 nan 8.360 nan 0.000 0.505 245 I N 0.948 121.614 120.570 0.159 0.000 2.365 245 I HA 0.122 4.293 4.170 0.001 0.000 0.291 245 I C 1.416 177.610 176.117 0.127 0.000 1.004 245 I CA -0.096 61.300 61.300 0.161 0.000 1.311 245 I CB 1.395 39.506 38.000 0.185 0.000 1.401 245 I HN -0.106 nan 8.210 nan 0.000 0.491 246 R N 4.613 125.170 120.500 0.094 0.000 2.146 246 R HA 0.188 4.528 4.340 0.001 0.000 0.206 246 R C 0.427 176.741 176.300 0.024 0.000 1.049 246 R CA 0.528 56.665 56.100 0.062 0.000 1.029 246 R CB 0.475 30.812 30.300 0.060 0.000 0.949 246 R HN 0.773 nan 8.270 nan 0.000 0.471 247 N N -0.435 118.288 118.700 0.039 0.000 2.598 247 N HA 0.253 4.994 4.740 0.001 0.000 0.263 247 N C -1.783 173.765 175.510 0.063 0.000 1.254 247 N CA -0.505 52.559 53.050 0.024 0.000 0.863 247 N CB 1.856 40.355 38.487 0.020 0.000 1.586 247 N HN -0.038 nan 8.380 nan 0.000 0.491 248 I N 1.092 121.707 120.570 0.076 0.000 2.619 248 I HA 0.402 4.573 4.170 0.001 0.000 0.292 248 I C -0.407 175.804 176.117 0.158 0.000 1.100 248 I CA -0.436 60.955 61.300 0.150 0.000 1.043 248 I CB 2.037 40.160 38.000 0.204 0.000 1.239 248 I HN 0.432 nan 8.210 nan 0.000 0.420 249 S N 5.102 120.906 115.700 0.174 0.000 2.615 249 S HA 0.851 5.322 4.470 0.001 0.000 0.269 249 S C -1.787 172.820 174.600 0.012 0.000 1.161 249 S CA -0.518 57.732 58.200 0.082 0.000 0.817 249 S CB 1.718 64.898 63.200 -0.034 0.000 1.131 249 S HN 0.518 nan 8.310 nan 0.000 0.467 250 F N 1.198 120.924 119.950 -0.372 0.000 2.628 250 F HA 0.718 5.246 4.527 0.001 0.000 0.309 250 F C -1.324 174.233 175.800 -0.405 0.000 1.108 250 F CA -1.044 56.567 58.000 -0.649 0.000 0.971 250 F CB 0.874 38.895 39.000 -1.633 0.000 1.279 250 F HN 0.514 nan 8.300 nan 0.000 0.441 251 N N 1.849 120.360 118.700 -0.314 0.000 2.621 251 N HA 0.420 5.160 4.740 0.001 0.000 0.237 251 N C -0.377 175.063 175.510 -0.117 0.000 0.997 251 N CA -0.132 52.745 53.050 -0.289 0.000 0.918 251 N CB 1.457 39.831 38.487 -0.187 0.000 1.122 251 N HN 0.966 nan 8.380 nan 0.000 0.510 252 D N 1.934 122.298 120.400 -0.061 0.000 4.018 252 D HA -0.321 4.320 4.640 0.001 0.000 0.207 252 D C 0.325 176.731 176.300 0.177 0.000 1.219 252 D CA 2.800 56.849 54.000 0.083 0.000 2.366 252 D CB -0.802 39.988 40.800 -0.017 0.000 1.202 252 D HN 0.780 nan 8.370 nan 0.000 0.414 253 K N -0.659 119.782 120.400 0.069 0.000 2.608 253 K HA 0.173 4.494 4.320 0.001 0.000 0.209 253 K C 0.095 176.729 176.600 0.057 0.000 1.369 253 K CA -0.446 55.857 56.287 0.026 0.000 1.029 253 K CB 0.719 33.224 32.500 0.008 0.000 1.139 253 K HN 0.154 nan 8.250 nan 0.000 0.623 254 K N 1.546 121.960 120.400 0.023 0.000 2.264 254 K HA 0.261 4.582 4.320 0.001 0.000 0.277 254 K C -1.490 175.010 176.600 -0.167 0.000 1.067 254 K CA -0.584 55.796 56.287 0.155 0.000 0.900 254 K CB 0.434 33.035 32.500 0.169 0.000 1.124 254 K HN -0.113 nan 8.250 nan 0.000 0.469 255 F N 3.227 122.965 119.950 -0.355 0.000 2.404 255 F HA 0.325 4.852 4.527 0.001 0.000 0.339 255 F C -0.196 175.317 175.800 -0.478 0.000 1.105 255 F CA -0.523 57.134 58.000 -0.571 0.000 1.087 255 F CB 1.791 39.910 39.000 -1.468 0.000 1.143 255 F HN 0.106 nan 8.300 nan 0.000 0.491 256 V N 5.384 125.294 119.914 -0.008 0.000 2.447 256 V HA 0.347 4.468 4.120 0.001 0.000 0.292 256 V C -0.200 175.966 176.094 0.120 0.000 1.021 256 V CA -0.764 61.550 62.300 0.022 0.000 0.850 256 V CB 1.495 33.317 31.823 -0.001 0.000 1.005 256 V HN 0.500 nan 8.190 nan 0.000 0.426 257 I N 4.477 125.148 120.570 0.167 0.000 2.281 257 I HA 0.338 4.509 4.170 0.001 0.000 0.293 257 I C 0.378 176.573 176.117 0.129 0.000 1.085 257 I CA -0.300 61.082 61.300 0.136 0.000 1.257 257 I CB 0.557 38.565 38.000 0.015 0.000 1.430 257 I HN 0.494 nan 8.210 nan 0.000 0.489 258 K N 8.437 128.900 120.400 0.105 0.000 2.284 258 K HA 0.307 4.627 4.320 0.001 0.000 0.287 258 K C -2.222 174.444 176.600 0.110 0.000 1.081 258 K CA -1.549 54.797 56.287 0.098 0.000 0.910 258 K CB 0.782 33.322 32.500 0.067 0.000 1.088 258 K HN 0.294 nan 8.250 nan 0.000 0.478 259 P HA -0.034 nan 4.420 nan 0.000 0.271 259 P C 0.360 177.718 177.300 0.096 0.000 1.244 259 P CA -0.008 63.172 63.100 0.133 0.000 0.793 259 P CB 0.879 32.662 31.700 0.139 0.000 0.984 260 I N 0.020 120.645 120.570 0.091 0.000 3.035 260 I HA -0.060 4.111 4.170 0.001 0.000 0.271 260 I C 0.235 176.389 176.117 0.061 0.000 1.190 260 I CA 0.647 61.992 61.300 0.075 0.000 1.472 260 I CB -0.133 37.917 38.000 0.084 0.000 1.116 260 I HN 0.126 nan 8.210 nan 0.000 0.443 261 D N 2.448 122.884 120.400 0.060 0.000 2.977 261 D HA -0.033 4.608 4.640 0.001 0.000 0.241 261 D C 1.164 177.490 176.300 0.043 0.000 1.206 261 D CA -0.004 54.024 54.000 0.046 0.000 0.902 261 D CB 0.027 40.850 40.800 0.039 0.000 1.131 261 D HN 0.059 nan 8.370 nan 0.000 0.447 262 K N 0.800 121.227 120.400 0.044 0.000 2.405 262 K HA -0.402 3.919 4.320 0.001 0.000 0.220 262 K C 1.551 178.175 176.600 0.039 0.000 0.714 262 K CA 1.791 58.101 56.287 0.039 0.000 1.146 262 K CB -1.061 31.458 32.500 0.031 0.000 0.945 262 K HN 0.322 nan 8.250 nan 0.000 0.655 263 K N 1.125 121.544 120.400 0.033 0.000 2.293 263 K HA -0.080 4.241 4.320 0.001 0.000 0.204 263 K C 1.130 177.752 176.600 0.037 0.000 1.045 263 K CA 0.904 57.210 56.287 0.031 0.000 0.933 263 K CB -0.248 32.267 32.500 0.024 0.000 0.736 263 K HN 0.468 nan 8.250 nan 0.000 0.463 264 A N 2.881 125.727 122.820 0.044 0.000 2.445 264 A HA 0.148 4.469 4.320 0.001 0.000 0.242 264 A C -1.996 175.631 177.584 0.072 0.000 1.075 264 A CA -1.146 50.924 52.037 0.054 0.000 0.777 264 A CB -0.136 18.898 19.000 0.058 0.000 1.013 264 A HN 0.033 nan 8.150 nan 0.000 0.493 265 P HA 0.253 nan 4.420 nan 0.000 0.274 265 P C -0.993 176.394 177.300 0.144 0.000 1.246 265 P CA -0.253 62.907 63.100 0.100 0.000 0.795 265 P CB 0.568 32.328 31.700 0.099 0.000 1.006 266 D N 0.103 120.581 120.400 0.129 0.000 2.264 266 D HA 0.355 4.995 4.640 0.001 0.000 0.249 266 D C -0.730 175.694 176.300 0.208 0.000 1.070 266 D CA 0.192 54.283 54.000 0.151 0.000 0.912 266 D CB 0.175 41.026 40.800 0.085 0.000 1.193 266 D HN 0.200 nan 8.370 nan 0.000 0.427 267 F N 2.308 122.313 119.950 0.092 0.000 2.436 267 F HA 0.542 5.070 4.527 0.001 0.000 0.340 267 F C -1.042 174.809 175.800 0.086 0.000 1.113 267 F CA -0.613 57.447 58.000 0.101 0.000 1.022 267 F CB 0.906 39.960 39.000 0.089 0.000 1.128 267 F HN 0.061 nan 8.300 nan 0.000 0.466 268 V N 7.398 126.893 119.914 -0.699 0.000 2.656 268 V HA 0.577 4.698 4.120 0.001 0.000 0.307 268 V C -0.912 174.777 176.094 -0.675 0.000 1.051 268 V CA -0.637 61.339 62.300 -0.540 0.000 0.893 268 V CB 1.718 33.323 31.823 -0.363 0.000 0.999 268 V HN 0.655 nan 8.190 nan 0.000 0.426 269 F N 2.708 122.284 119.950 -0.623 0.000 2.685 269 F HA 0.820 5.348 4.527 0.001 0.000 0.315 269 F C -1.657 173.911 175.800 -0.387 0.000 1.126 269 F CA -1.746 55.929 58.000 -0.542 0.000 0.950 269 F CB 1.486 40.347 39.000 -0.231 0.000 1.360 269 F HN 0.363 nan 8.300 nan 0.000 0.469 270 Y N 0.689 121.081 120.300 0.153 0.000 2.425 270 Y HA 0.770 5.321 4.550 0.001 0.000 0.344 270 Y C -0.099 175.921 175.900 0.200 0.000 0.969 270 Y CA -1.446 56.709 58.100 0.091 0.000 1.052 270 Y CB 2.261 40.746 38.460 0.042 0.000 1.215 270 Y HN 0.995 nan 8.280 nan 0.000 0.451 271 A N 3.946 126.986 122.820 0.367 0.000 2.324 271 A HA 0.610 4.931 4.320 0.001 0.000 0.330 271 A C -2.312 175.379 177.584 0.179 0.000 1.165 271 A CA -1.836 50.369 52.037 0.281 0.000 0.813 271 A CB 1.188 20.371 19.000 0.305 0.000 1.197 271 A HN 0.553 nan 8.150 nan 0.000 0.484 272 P HA -0.040 nan 4.420 nan 0.000 0.212 272 P C 0.502 177.845 177.300 0.073 0.000 1.180 272 P CA 0.891 64.046 63.100 0.093 0.000 0.906 272 P CB 0.170 31.923 31.700 0.088 0.000 0.782 273 R N -0.725 119.824 120.500 0.081 0.000 2.598 273 R HA 0.343 4.684 4.340 0.001 0.000 0.279 273 R C 1.059 177.384 176.300 0.041 0.000 0.984 273 R CA -0.482 55.651 56.100 0.055 0.000 0.999 273 R CB 0.466 30.800 30.300 0.058 0.000 1.114 273 R HN -0.046 nan 8.270 nan 0.000 0.493 274 L N 2.761 124.000 121.223 0.027 0.000 2.217 274 L HA 0.033 4.373 4.340 0.001 0.000 0.211 274 L C 2.275 179.158 176.870 0.022 0.000 1.107 274 L CA 1.323 56.183 54.840 0.034 0.000 0.783 274 L CB -0.177 41.920 42.059 0.063 0.000 0.919 274 L HN 0.643 nan 8.230 nan 0.000 0.442 275 R N -0.173 120.327 120.500 0.001 0.000 2.092 275 R HA -0.144 4.197 4.340 0.001 0.000 0.231 275 R C 2.084 178.410 176.300 0.044 0.000 1.119 275 R CA 1.404 57.500 56.100 -0.005 0.000 0.970 275 R CB -0.115 30.124 30.300 -0.101 0.000 0.864 275 R HN 0.334 nan 8.270 nan 0.000 0.440 276 I N 1.807 122.415 120.570 0.064 0.000 2.142 276 I HA -0.297 3.874 4.170 0.001 0.000 0.240 276 I C 1.723 177.839 176.117 -0.001 0.000 1.078 276 I CA 1.664 63.033 61.300 0.115 0.000 1.343 276 I CB -1.528 36.572 38.000 0.167 0.000 1.046 276 I HN 0.358 nan 8.210 nan 0.000 0.405 277 N N 0.945 119.603 118.700 -0.070 0.000 2.036 277 N HA -0.223 4.518 4.740 0.001 0.000 0.195 277 N C 1.730 177.143 175.510 -0.162 0.000 1.037 277 N CA 1.159 54.088 53.050 -0.203 0.000 0.855 277 N CB -0.166 37.806 38.487 -0.859 0.000 1.033 277 N HN 0.341 nan 8.380 nan 0.000 0.423 278 K N 1.436 121.807 120.400 -0.049 0.000 2.059 278 K HA -0.159 4.161 4.320 0.001 0.000 0.212 278 K C 2.051 178.714 176.600 0.105 0.000 1.050 278 K CA 1.172 57.527 56.287 0.114 0.000 0.927 278 K CB -0.484 32.098 32.500 0.137 0.000 0.714 278 K HN 0.295 nan 8.250 nan 0.000 0.447 279 R N 0.407 120.961 120.500 0.091 0.000 2.091 279 R HA -0.046 4.294 4.340 0.001 0.000 0.238 279 R C 2.532 178.863 176.300 0.052 0.000 1.136 279 R CA 1.267 57.457 56.100 0.150 0.000 0.959 279 R CB -0.340 30.116 30.300 0.259 0.000 0.856 279 R HN 0.186 nan 8.270 nan 0.000 0.437 280 I N 0.215 120.663 120.570 -0.204 0.000 2.202 280 I HA -0.283 3.888 4.170 0.001 0.000 0.242 280 I C 2.059 178.135 176.117 -0.067 0.000 1.091 280 I CA 0.914 61.970 61.300 -0.406 0.000 1.368 280 I CB -0.194 37.343 38.000 -0.771 0.000 1.058 280 I HN 0.109 nan 8.210 nan 0.000 0.410 281 L N 0.828 122.090 121.223 0.064 0.000 2.046 281 L HA -0.174 4.166 4.340 0.001 0.000 0.208 281 L C 2.626 179.586 176.870 0.151 0.000 1.077 281 L CA 2.067 57.017 54.840 0.184 0.000 0.747 281 L CB -0.843 41.397 42.059 0.302 0.000 0.896 281 L HN 0.215 nan 8.230 nan 0.000 0.432 282 A N -1.233 121.673 122.820 0.143 0.000 1.972 282 A HA -0.159 4.161 4.320 0.001 0.000 0.219 282 A C 2.270 179.972 177.584 0.197 0.000 1.169 282 A CA 1.597 53.719 52.037 0.142 0.000 0.635 282 A CB -0.613 18.462 19.000 0.125 0.000 0.810 282 A HN 0.425 nan 8.150 nan 0.000 0.446 283 L N -1.298 120.055 121.223 0.216 0.000 2.162 283 L HA -0.143 4.198 4.340 0.001 0.000 0.205 283 L C 2.596 179.651 176.870 0.308 0.000 1.086 283 L CA 0.852 55.904 54.840 0.354 0.000 0.778 283 L CB -0.484 41.777 42.059 0.337 0.000 0.928 283 L HN 0.477 nan 8.230 nan 0.000 0.446 284 C N -0.367 119.069 119.300 0.227 0.000 2.446 284 C HA -0.148 4.313 4.460 0.001 0.000 0.277 284 C C 2.877 177.830 174.990 -0.063 0.000 1.275 284 C CA 0.629 59.787 59.018 0.233 0.000 1.727 284 C CB -0.570 27.329 27.740 0.264 0.000 2.010 284 C HN 0.467 nan 8.230 nan 0.000 0.486 285 M N 0.951 120.550 119.600 -0.002 0.000 2.086 285 M HA -0.061 4.419 4.480 0.001 0.000 0.261 285 M C 2.417 178.638 176.300 -0.131 0.000 1.067 285 M CA 2.150 57.415 55.300 -0.059 0.000 1.116 285 M CB -0.913 31.696 32.600 0.014 0.000 1.348 285 M HN 0.616 nan 8.290 nan 0.000 0.407 286 G N 0.369 109.122 108.800 -0.077 0.000 2.453 286 G HA2 -0.221 3.739 3.960 0.001 0.000 0.215 286 G HA3 -0.221 3.739 3.960 0.001 0.000 0.215 286 G C 1.147 175.563 174.900 -0.807 0.000 1.201 286 G CA 1.317 46.210 45.100 -0.345 0.000 0.784 286 G HN 0.419 nan 8.290 nan 0.000 0.545 287 N N -0.264 118.040 118.700 -0.660 0.000 2.120 287 N HA -0.095 4.646 4.740 0.001 0.000 0.188 287 N C 1.880 176.975 175.510 -0.692 0.000 1.024 287 N CA 1.401 54.150 53.050 -0.502 0.000 0.852 287 N CB -0.403 38.162 38.487 0.130 0.000 1.003 287 N HN 0.583 nan 8.380 nan 0.000 0.424 288 H N 1.011 119.296 119.070 -1.309 0.000 2.289 288 H HA -0.122 4.434 4.556 0.001 0.000 0.296 288 H C 1.991 176.934 175.328 -0.641 0.000 1.091 288 H CA 2.092 57.212 56.048 -1.548 0.000 1.274 288 H CB -0.170 28.763 29.762 -1.381 0.000 1.364 288 H HN 0.284 nan 8.280 nan 0.000 0.490 289 E N 0.099 119.996 120.200 -0.505 0.000 2.033 289 E HA -0.213 4.137 4.350 0.001 0.000 0.199 289 E C 2.438 178.817 176.600 -0.369 0.000 1.011 289 E CA 1.657 57.832 56.400 -0.375 0.000 0.815 289 E CB -0.215 29.342 29.700 -0.238 0.000 0.755 289 E HN 0.571 nan 8.360 nan 0.000 0.451 290 L N 0.044 121.044 121.223 -0.371 0.000 2.013 290 L HA -0.245 4.096 4.340 0.001 0.000 0.212 290 L C 2.538 179.289 176.870 -0.198 0.000 1.073 290 L CA 1.759 56.423 54.840 -0.292 0.000 0.753 290 L CB -0.807 41.094 42.059 -0.263 0.000 0.890 290 L HN 0.327 nan 8.230 nan 0.000 0.432 291 Y N 0.545 120.646 120.300 -0.332 0.000 1.911 291 Y HA -0.451 4.099 4.550 0.001 0.000 0.244 291 Y C 2.795 178.556 175.900 -0.230 0.000 1.139 291 Y CA 2.258 60.224 58.100 -0.222 0.000 1.070 291 Y CB -0.357 37.920 38.460 -0.305 0.000 0.919 291 Y HN 0.025 nan 8.280 nan 0.000 0.497 292 M N 0.203 119.727 119.600 -0.127 0.000 2.190 292 M HA -0.361 4.120 4.480 0.001 0.000 0.252 292 M C 2.129 178.290 176.300 -0.231 0.000 1.076 292 M CA 2.303 57.481 55.300 -0.203 0.000 1.079 292 M CB -1.548 30.905 32.600 -0.244 0.000 1.303 292 M HN 0.384 nan 8.290 nan 0.000 0.412 293 R N -0.767 119.591 120.500 -0.237 0.000 2.193 293 R HA -0.084 4.256 4.340 0.001 0.000 0.229 293 R C 2.270 178.436 176.300 -0.224 0.000 1.110 293 R CA 0.943 56.905 56.100 -0.230 0.000 0.988 293 R CB -0.251 29.884 30.300 -0.276 0.000 0.871 293 R HN 0.455 nan 8.270 nan 0.000 0.458 294 R N -0.178 120.181 120.500 -0.234 0.000 2.193 294 R HA 0.011 4.351 4.340 0.001 0.000 0.213 294 R C 1.235 177.413 176.300 -0.204 0.000 1.055 294 R CA 0.831 56.811 56.100 -0.200 0.000 0.995 294 R CB 0.177 30.368 30.300 -0.182 0.000 0.893 294 R HN 0.015 nan 8.270 nan 0.000 0.459 295 R N 0.174 120.524 120.500 -0.250 0.000 2.362 295 R HA 0.078 4.418 4.340 0.001 0.000 0.227 295 R C -0.078 176.135 176.300 -0.144 0.000 0.905 295 R CA -0.096 55.877 56.100 -0.211 0.000 1.067 295 R CB 0.242 30.374 30.300 -0.281 0.000 1.078 295 R HN -0.213 nan 8.270 nan 0.000 0.516 296 K N 2.964 123.278 120.400 -0.143 0.000 2.402 296 K HA 0.092 4.413 4.320 0.001 0.000 0.285 296 K C -2.117 174.430 176.600 -0.089 0.000 1.054 296 K CA -1.751 54.470 56.287 -0.111 0.000 1.001 296 K CB 0.375 32.801 32.500 -0.123 0.000 0.946 296 K HN -0.037 nan 8.250 nan 0.000 0.473 297 P HA 0.239 nan 4.420 nan 0.000 0.284 297 P C -1.276 175.994 177.300 -0.049 0.000 1.253 297 P CA -0.612 62.455 63.100 -0.054 0.000 0.800 297 P CB 1.038 32.713 31.700 -0.043 0.000 0.961 298 D N 0.544 120.918 120.400 -0.044 0.000 2.339 298 D HA 0.333 4.974 4.640 0.001 0.000 0.241 298 D C 0.181 176.464 176.300 -0.030 0.000 1.183 298 D CA 0.111 54.088 54.000 -0.038 0.000 0.859 298 D CB 0.616 41.395 40.800 -0.035 0.000 1.067 298 D HN 0.169 nan 8.370 nan 0.000 0.484 299 T N 1.979 116.517 114.554 -0.027 0.000 2.885 299 T HA 0.531 4.881 4.350 0.001 0.000 0.285 299 T C -0.561 174.128 174.700 -0.018 0.000 1.019 299 T CA -0.797 61.290 62.100 -0.021 0.000 1.010 299 T CB 0.614 69.470 68.868 -0.020 0.000 1.022 299 T HN 0.259 nan 8.240 nan 0.000 0.466 300 I N 3.739 124.300 120.570 -0.015 0.000 2.304 300 I HA 0.307 4.477 4.170 0.001 0.000 0.291 300 I C 0.026 176.137 176.117 -0.011 0.000 1.018 300 I CA -0.709 60.584 61.300 -0.012 0.000 1.260 300 I CB 1.396 39.390 38.000 -0.010 0.000 1.390 300 I HN 0.565 nan 8.210 nan 0.000 0.475 301 E N 5.325 125.518 120.200 -0.011 0.000 2.070 301 E HA 0.117 4.468 4.350 0.001 0.000 0.282 301 E C 0.562 177.158 176.600 -0.007 0.000 1.104 301 E CA -0.055 56.340 56.400 -0.009 0.000 0.876 301 E CB 0.963 30.658 29.700 -0.009 0.000 1.055 301 E HN 0.442 nan 8.360 nan 0.000 0.401 302 V N 3.209 123.119 119.914 -0.007 0.000 2.535 302 V HA -0.039 4.082 4.120 0.001 0.000 0.246 302 V C 0.599 176.690 176.094 -0.005 0.000 1.045 302 V CA 0.812 63.108 62.300 -0.006 0.000 1.058 302 V CB -0.204 31.616 31.823 -0.005 0.000 0.689 302 V HN 0.482 nan 8.190 nan 0.000 0.461 303 Q N 0.698 120.495 119.800 -0.005 0.000 2.322 303 Q HA 0.503 4.844 4.340 0.001 0.000 0.265 303 Q C -0.667 175.330 176.000 -0.005 0.000 0.985 303 Q CA -0.339 55.462 55.803 -0.004 0.000 0.849 303 Q CB 2.044 30.780 28.738 -0.004 0.000 1.274 303 Q HN 0.436 nan 8.270 nan 0.000 0.449 304 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 304 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 304 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 304 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481