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 2qad_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.629 176.600 0.049 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 K N 0.907 121.342 120.400 0.059 0.000 2.143 2 K HA 0.387 4.706 4.320 -0.002 0.000 0.239 2 K C 0.170 176.812 176.600 0.069 0.000 1.048 2 K CA -0.393 55.931 56.287 0.061 0.000 0.867 2 K CB 0.696 33.236 32.500 0.067 0.000 1.088 2 K HN 0.394 nan 8.250 nan 0.000 0.510 3 V N -2.712 117.241 119.914 0.065 0.000 2.971 3 V HA 0.676 4.795 4.120 -0.002 0.000 0.309 3 V C -1.020 175.110 176.094 0.059 0.000 1.130 3 V CA -0.998 61.342 62.300 0.067 0.000 0.964 3 V CB 1.956 33.818 31.823 0.066 0.000 1.029 3 V HN 0.391 nan 8.190 nan 0.000 0.427 4 V N 4.142 124.088 119.914 0.054 0.000 2.733 4 V HA 0.487 4.606 4.120 -0.002 0.000 0.306 4 V C -0.491 175.619 176.094 0.026 0.000 1.084 4 V CA -0.448 61.874 62.300 0.036 0.000 0.905 4 V CB 1.972 33.806 31.823 0.019 0.000 1.010 4 V HN 0.881 nan 8.190 nan 0.000 0.424 5 L N 4.039 125.286 121.223 0.040 0.000 2.289 5 L HA 0.820 5.159 4.340 -0.002 0.000 0.285 5 L C 0.661 177.541 176.870 0.015 0.000 1.049 5 L CA -0.172 54.700 54.840 0.054 0.000 0.804 5 L CB 1.522 43.677 42.059 0.160 0.000 1.195 5 L HN 0.776 nan 8.230 nan 0.000 0.428 6 G N 2.420 111.213 108.800 -0.012 0.000 2.542 6 G HA2 0.548 4.507 3.960 -0.002 0.000 0.311 6 G HA3 0.548 4.507 3.960 -0.002 0.000 0.311 6 G C -1.138 173.779 174.900 0.027 0.000 1.298 6 G CA -0.666 44.425 45.100 -0.015 0.000 0.973 6 G HN 0.515 nan 8.290 nan 0.000 0.487 7 K N 1.683 122.102 120.400 0.032 0.000 2.227 7 K HA 0.246 4.565 4.320 -0.002 0.000 0.280 7 K C 0.263 176.926 176.600 0.105 0.000 1.041 7 K CA -0.737 55.617 56.287 0.112 0.000 0.905 7 K CB 2.113 34.642 32.500 0.048 0.000 1.068 7 K HN 0.526 nan 8.250 nan 0.000 0.470 8 K N 1.923 122.409 120.400 0.143 0.000 2.473 8 K HA -0.111 4.208 4.320 -0.002 0.000 0.277 8 K C 0.274 176.919 176.600 0.076 0.000 1.052 8 K CA 1.110 57.452 56.287 0.092 0.000 1.114 8 K CB -0.273 32.286 32.500 0.098 0.000 0.869 8 K HN 0.868 nan 8.250 nan 0.000 0.481 9 G N 3.472 112.298 108.800 0.044 0.000 2.341 9 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.278 9 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.278 9 G C -0.723 174.194 174.900 0.028 0.000 1.111 9 G CA 0.233 45.353 45.100 0.033 0.000 0.982 9 G HN 0.801 nan 8.290 nan 0.000 0.502 10 D N -0.912 119.497 120.400 0.014 0.000 2.623 10 D HA 0.582 5.221 4.640 -0.002 0.000 0.241 10 D C 0.404 176.693 176.300 -0.017 0.000 1.241 10 D CA 0.446 54.447 54.000 0.002 0.000 0.788 10 D CB 1.545 42.349 40.800 0.006 0.000 1.413 10 D HN 0.464 nan 8.370 nan 0.000 0.429 11 T N -1.159 113.381 114.554 -0.025 0.000 2.856 11 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 11 T C -0.136 174.534 174.700 -0.050 0.000 0.980 11 T CA -0.455 61.621 62.100 -0.040 0.000 1.091 11 T CB 1.296 70.142 68.868 -0.036 0.000 0.936 11 T HN 0.137 nan 8.240 nan 0.000 0.503 12 V N 1.753 121.624 119.914 -0.071 0.000 3.102 12 V HA 0.714 4.833 4.120 -0.002 0.000 0.312 12 V C -1.275 174.755 176.094 -0.107 0.000 1.135 12 V CA -0.953 61.297 62.300 -0.082 0.000 1.022 12 V CB 2.090 33.859 31.823 -0.090 0.000 1.056 12 V HN 1.129 nan 8.190 nan 0.000 0.436 13 E N 3.862 124.001 120.200 -0.101 0.000 2.460 13 E HA 0.359 4.708 4.350 -0.002 0.000 0.249 13 E C -1.525 175.007 176.600 -0.114 0.000 0.962 13 E CA -0.490 55.843 56.400 -0.112 0.000 0.787 13 E CB 1.138 30.797 29.700 -0.068 0.000 1.341 13 E HN 0.694 nan 8.360 nan 0.000 0.407 14 L N 3.391 124.493 121.223 -0.201 0.000 2.416 14 L HA 0.250 4.589 4.340 -0.002 0.000 0.272 14 L C 0.871 177.724 176.870 -0.028 0.000 1.161 14 L CA 0.056 54.802 54.840 -0.157 0.000 0.845 14 L CB 0.697 42.526 42.059 -0.384 0.000 1.119 14 L HN 0.533 nan 8.230 nan 0.000 0.464 15 T N -0.606 114.018 114.554 0.117 0.000 2.950 15 T HA 0.613 4.962 4.350 -0.002 0.000 0.288 15 T C -0.589 174.274 174.700 0.272 0.000 1.035 15 T CA -0.810 61.386 62.100 0.160 0.000 1.028 15 T CB 1.984 70.900 68.868 0.080 0.000 1.109 15 T HN 0.689 nan 8.240 nan 0.000 0.514 16 c N 2.135 120.856 118.600 0.203 0.000 2.947 16 c HA 0.643 5.212 4.570 -0.002 0.000 0.401 16 c C -0.931 173.229 174.090 0.116 0.000 1.019 16 c CA -0.209 56.195 56.329 0.125 0.000 1.230 16 c CB 0.269 42.799 42.510 0.033 0.000 1.644 16 c HN 1.144 nan 8.230 nan 0.000 0.523 17 T N 4.726 119.328 114.554 0.080 0.000 2.824 17 T HA 0.755 5.104 4.350 -0.002 0.000 0.282 17 T C 0.084 174.845 174.700 0.101 0.000 0.993 17 T CA -0.120 62.037 62.100 0.094 0.000 0.967 17 T CB 1.674 70.566 68.868 0.039 0.000 0.960 17 T HN 1.134 nan 8.240 nan 0.000 0.441 18 A N 2.095 125.024 122.820 0.183 0.000 2.264 18 A HA 0.693 5.012 4.320 -0.002 0.000 0.304 18 A C 1.522 179.156 177.584 0.083 0.000 1.100 18 A CA -0.297 51.817 52.037 0.128 0.000 0.839 18 A CB 0.329 19.446 19.000 0.194 0.000 1.121 18 A HN 0.917 nan 8.150 nan 0.000 0.496 19 S N 0.887 116.617 115.700 0.051 0.000 2.462 19 S HA -0.162 4.307 4.470 -0.002 0.000 0.219 19 S C 1.123 175.744 174.600 0.036 0.000 1.048 19 S CA 1.263 59.483 58.200 0.033 0.000 1.119 19 S CB -0.977 62.236 63.200 0.021 0.000 1.100 19 S HN 0.961 nan 8.310 nan 0.000 0.411 20 Q N 2.230 122.053 119.800 0.040 0.000 2.454 20 Q HA 0.205 4.544 4.340 -0.002 0.000 0.247 20 Q C -0.927 175.099 176.000 0.044 0.000 1.028 20 Q CA 0.044 55.869 55.803 0.036 0.000 0.910 20 Q CB 0.180 28.939 28.738 0.034 0.000 1.276 20 Q HN 0.456 nan 8.270 nan 0.000 0.489 21 K N 1.774 122.191 120.400 0.027 0.000 2.155 21 K HA 0.151 4.470 4.320 -0.002 0.000 0.240 21 K C -0.172 176.450 176.600 0.037 0.000 1.193 21 K CA 0.027 56.324 56.287 0.017 0.000 1.104 21 K CB 0.079 32.580 32.500 0.002 0.000 1.558 21 K HN 0.458 nan 8.250 nan 0.000 0.313 22 K N 0.409 120.854 120.400 0.073 0.000 2.502 22 K HA 0.190 4.509 4.320 -0.002 0.000 0.257 22 K C -1.164 175.556 176.600 0.199 0.000 0.938 22 K CA -0.551 55.799 56.287 0.104 0.000 0.819 22 K CB 2.066 34.618 32.500 0.086 0.000 1.333 22 K HN 0.079 nan 8.250 nan 0.000 0.434 23 S N 4.858 120.681 115.700 0.206 0.000 2.416 23 S HA 0.401 4.870 4.470 -0.002 0.000 0.287 23 S C -0.041 174.695 174.600 0.227 0.000 1.139 23 S CA -0.775 57.624 58.200 0.332 0.000 1.058 23 S CB -0.520 62.872 63.200 0.320 0.000 0.967 23 S HN 0.476 nan 8.310 nan 0.000 0.495 24 I N 1.817 122.503 120.570 0.193 0.000 3.108 24 I HA 0.542 4.711 4.170 -0.002 0.000 0.312 24 I C -0.329 175.658 176.117 -0.216 0.000 1.095 24 I CA -1.310 59.975 61.300 -0.026 0.000 1.000 24 I CB 1.737 39.712 38.000 -0.043 0.000 1.229 24 I HN 0.414 nan 8.210 nan 0.000 0.454 25 Q N 2.552 122.218 119.800 -0.224 0.000 2.271 25 Q HA 0.257 4.596 4.340 -0.002 0.000 0.273 25 Q C -1.422 174.336 176.000 -0.403 0.000 1.051 25 Q CA -0.072 55.524 55.803 -0.345 0.000 0.901 25 Q CB 0.494 29.092 28.738 -0.233 0.000 1.174 25 Q HN 0.572 nan 8.270 nan 0.000 0.385 26 F N 1.428 121.030 119.950 -0.581 0.000 2.697 26 F HA 0.738 5.264 4.527 -0.000 0.000 0.386 26 F C -0.654 174.853 175.800 -0.488 0.000 1.154 26 F CA -0.947 56.705 58.000 -0.579 0.000 1.108 26 F CB 1.345 39.857 39.000 -0.813 0.000 1.429 26 F HN 0.443 nan 8.300 nan 0.000 0.509 27 H N -1.822 117.276 119.070 0.047 0.000 2.967 27 H HA 0.232 4.787 4.556 -0.001 0.000 0.318 27 H C -2.371 172.930 175.328 -0.046 0.000 1.375 27 H CA -1.171 54.902 56.048 0.042 0.000 1.132 27 H CB 1.827 31.553 29.762 -0.061 0.000 1.848 27 H HN 0.827 nan 8.280 nan 0.000 0.524 28 W N 1.825 123.328 121.300 0.340 0.000 2.884 28 W HA 0.444 5.102 4.660 -0.003 0.000 0.336 28 W C -0.690 175.956 176.519 0.212 0.000 1.038 28 W CA -0.508 56.981 57.345 0.241 0.000 1.247 28 W CB 1.483 31.071 29.460 0.214 0.000 1.351 28 W HN 0.187 nan 8.180 nan 0.000 0.446 29 K N 2.901 123.524 120.400 0.370 0.000 2.328 29 K HA 0.433 4.752 4.320 -0.002 0.000 0.246 29 K C 0.192 176.929 176.600 0.229 0.000 0.955 29 K CA -1.052 55.377 56.287 0.236 0.000 0.817 29 K CB 1.692 34.250 32.500 0.096 0.000 1.208 29 K HN 0.434 nan 8.250 nan 0.000 0.432 30 N N -0.227 118.539 118.700 0.110 0.000 2.547 30 N HA 0.109 4.848 4.740 -0.002 0.000 0.301 30 N C 0.517 175.968 175.510 -0.098 0.000 1.328 30 N CA -0.401 52.597 53.050 -0.086 0.000 0.932 30 N CB -0.259 38.139 38.487 -0.148 0.000 1.104 30 N HN 0.343 nan 8.380 nan 0.000 0.548 31 S N -0.181 115.426 115.700 -0.154 0.000 2.368 31 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 31 S C 1.273 175.841 174.600 -0.053 0.000 1.030 31 S CA 1.335 59.476 58.200 -0.098 0.000 0.999 31 S CB -0.755 62.382 63.200 -0.105 0.000 0.844 31 S HN 0.640 nan 8.310 nan 0.000 0.459 32 N N 1.290 119.964 118.700 -0.044 0.000 2.521 32 N HA 0.074 4.813 4.740 -0.002 0.000 0.188 32 N C -0.647 174.854 175.510 -0.015 0.000 1.146 32 N CA -0.006 53.030 53.050 -0.024 0.000 0.893 32 N CB -0.102 38.375 38.487 -0.018 0.000 0.975 32 N HN 0.337 nan 8.380 nan 0.000 0.451 33 Q N 0.121 119.913 119.800 -0.012 0.000 2.459 33 Q HA -0.169 4.170 4.340 -0.002 0.000 0.322 33 Q C -1.024 174.979 176.000 0.005 0.000 1.427 33 Q CA 0.519 56.320 55.803 -0.002 0.000 0.861 33 Q CB -1.648 27.081 28.738 -0.016 0.000 1.137 33 Q HN 0.538 nan 8.270 nan 0.000 0.394 34 I N 0.527 121.115 120.570 0.030 0.000 2.441 34 I HA 0.304 4.473 4.170 -0.002 0.000 0.295 34 I C 0.517 176.684 176.117 0.084 0.000 0.994 34 I CA -0.944 60.381 61.300 0.041 0.000 1.144 34 I CB 1.515 39.541 38.000 0.043 0.000 1.314 34 I HN -0.013 nan 8.210 nan 0.000 0.445 35 K N 5.170 125.614 120.400 0.072 0.000 2.489 35 K HA 0.157 4.476 4.320 -0.002 0.000 0.278 35 K C 0.300 177.005 176.600 0.176 0.000 1.000 35 K CA 0.541 56.907 56.287 0.132 0.000 1.012 35 K CB 1.092 33.655 32.500 0.104 0.000 0.903 35 K HN 0.581 nan 8.250 nan 0.000 0.485 36 I N 1.758 122.479 120.570 0.253 0.000 4.530 36 I HA 0.086 4.255 4.170 -0.002 0.000 0.318 36 I C -0.555 175.700 176.117 0.229 0.000 1.257 36 I CA -0.070 61.367 61.300 0.228 0.000 1.301 36 I CB 0.665 38.826 38.000 0.268 0.000 1.297 36 I HN 0.377 nan 8.210 nan 0.000 0.451 37 L N -0.053 121.368 121.223 0.331 0.000 2.643 37 L HA 0.731 5.070 4.340 -0.002 0.000 0.256 37 L C -0.788 176.279 176.870 0.327 0.000 0.931 37 L CA -0.099 54.941 54.840 0.334 0.000 0.895 37 L CB 1.904 44.182 42.059 0.365 0.000 1.430 37 L HN 0.035 nan 8.230 nan 0.000 0.419 38 G N 1.591 110.411 108.800 0.034 0.000 2.911 38 G HA2 0.570 4.529 3.960 -0.002 0.000 0.299 38 G HA3 0.570 4.529 3.960 -0.002 0.000 0.299 38 G C -1.848 172.590 174.900 -0.769 0.000 1.283 38 G CA -0.260 44.459 45.100 -0.634 0.000 0.805 38 G HN 0.915 nan 8.290 nan 0.000 0.548 39 N N 0.109 118.236 118.700 -0.955 0.000 2.655 39 N HA 0.124 4.863 4.740 -0.002 0.000 0.277 39 N C -1.419 173.920 175.510 -0.286 0.000 1.177 39 N CA -0.613 52.137 53.050 -0.500 0.000 0.882 39 N CB 1.843 39.946 38.487 -0.641 0.000 1.481 39 N HN 0.252 nan 8.380 nan 0.000 0.547 40 Q N 1.977 121.745 119.800 -0.054 0.000 2.348 40 Q HA 0.337 4.676 4.340 -0.002 0.000 0.251 40 Q C 1.303 177.338 176.000 0.058 0.000 1.113 40 Q CA 1.090 56.907 55.803 0.023 0.000 0.902 40 Q CB 0.395 29.200 28.738 0.111 0.000 1.333 40 Q HN 0.976 nan 8.270 nan 0.000 0.457 41 G N 3.161 111.945 108.800 -0.026 0.000 2.620 41 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.315 41 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.315 41 G C 0.469 175.343 174.900 -0.044 0.000 1.179 41 G CA 0.592 45.655 45.100 -0.061 0.000 0.971 41 G HN 0.737 nan 8.290 nan 0.000 0.544 42 S N 0.109 115.674 115.700 -0.226 0.000 2.601 42 S HA 0.672 5.141 4.470 -0.002 0.000 0.244 42 S C -0.098 174.395 174.600 -0.178 0.000 1.001 42 S CA -0.214 57.908 58.200 -0.130 0.000 0.984 42 S CB 0.237 63.293 63.200 -0.241 0.000 0.842 42 S HN 0.511 nan 8.310 nan 0.000 0.474 43 F N 1.249 121.306 119.950 0.178 0.000 2.507 43 F HA 0.686 5.213 4.527 -0.001 0.000 0.327 43 F C -0.163 175.765 175.800 0.213 0.000 1.068 43 F CA -2.049 56.033 58.000 0.136 0.000 0.965 43 F CB 0.979 40.022 39.000 0.072 0.000 1.192 43 F HN 0.034 nan 8.300 nan 0.000 0.476 44 L N 2.021 123.486 121.223 0.402 0.000 2.334 44 L HA 0.646 4.985 4.340 -0.002 0.000 0.277 44 L C 0.253 177.252 176.870 0.214 0.000 1.075 44 L CA 0.081 55.139 54.840 0.362 0.000 0.804 44 L CB 1.041 43.294 42.059 0.324 0.000 1.174 44 L HN 0.834 nan 8.230 nan 0.000 0.438 45 T N 1.220 115.866 114.554 0.154 0.000 2.804 45 T HA 0.744 5.093 4.350 -0.002 0.000 0.272 45 T C -0.269 174.501 174.700 0.117 0.000 0.986 45 T CA -0.837 61.325 62.100 0.103 0.000 0.999 45 T CB 1.689 70.595 68.868 0.064 0.000 1.307 45 T HN 0.497 nan 8.240 nan 0.000 0.586 46 K N -1.342 119.119 120.400 0.102 0.000 2.175 46 K HA 0.809 5.128 4.320 -0.002 0.000 0.257 46 K C -0.172 176.494 176.600 0.111 0.000 1.026 46 K CA -0.665 55.688 56.287 0.109 0.000 0.866 46 K CB 1.513 34.063 32.500 0.084 0.000 1.474 46 K HN 1.052 nan 8.250 nan 0.000 0.442 47 G N -0.176 108.685 108.800 0.103 0.000 2.727 47 G HA2 0.471 4.430 3.960 -0.002 0.000 0.289 47 G HA3 0.471 4.430 3.960 -0.002 0.000 0.289 47 G C -2.559 172.384 174.900 0.072 0.000 1.418 47 G CA -0.905 44.251 45.100 0.094 0.000 0.818 47 G HN 0.159 nan 8.290 nan 0.000 0.486 48 P HA 0.081 nan 4.420 nan 0.000 0.247 48 P C 1.098 178.429 177.300 0.051 0.000 1.225 48 P CA 0.107 63.236 63.100 0.047 0.000 0.768 48 P CB -0.036 31.687 31.700 0.037 0.000 1.020 49 S N -0.392 115.349 115.700 0.068 0.000 2.560 49 S HA -0.004 4.465 4.470 -0.002 0.000 0.276 49 S C 1.340 175.976 174.600 0.060 0.000 1.350 49 S CA -0.055 58.190 58.200 0.076 0.000 1.024 49 S CB 0.741 64.003 63.200 0.104 0.000 0.864 49 S HN 0.055 nan 8.310 nan 0.000 0.536 50 K N 0.140 120.575 120.400 0.059 0.000 2.057 50 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 50 K C 0.718 177.344 176.600 0.044 0.000 1.050 50 K CA 1.131 57.446 56.287 0.046 0.000 0.935 50 K CB -0.663 31.863 32.500 0.043 0.000 0.715 50 K HN 0.674 nan 8.250 nan 0.000 0.439 51 L N 1.111 122.366 121.223 0.054 0.000 2.821 51 L HA 0.184 4.523 4.340 -0.002 0.000 0.239 51 L C 0.750 177.642 176.870 0.036 0.000 1.391 51 L CA 0.133 54.995 54.840 0.037 0.000 1.231 51 L CB -1.048 41.028 42.059 0.029 0.000 1.598 51 L HN -0.042 nan 8.230 nan 0.000 0.428 52 N N 1.859 120.582 118.700 0.038 0.000 2.205 52 N HA -0.252 4.487 4.740 -0.002 0.000 0.186 52 N C 1.305 176.836 175.510 0.036 0.000 1.015 52 N CA 1.993 55.068 53.050 0.041 0.000 0.862 52 N CB 0.135 38.644 38.487 0.036 0.000 0.986 52 N HN 0.751 nan 8.380 nan 0.000 0.429 53 D N -2.003 118.412 120.400 0.024 0.000 2.498 53 D HA 0.061 4.700 4.640 -0.002 0.000 0.223 53 D C 1.298 177.603 176.300 0.009 0.000 1.125 53 D CA -0.066 53.946 54.000 0.019 0.000 0.835 53 D CB -0.376 40.434 40.800 0.015 0.000 1.086 53 D HN 0.186 nan 8.370 nan 0.000 0.510 54 R N 0.723 121.225 120.500 0.003 0.000 2.236 54 R HA 0.287 4.626 4.340 -0.002 0.000 0.208 54 R C 1.168 177.450 176.300 -0.030 0.000 1.036 54 R CA 0.537 56.630 56.100 -0.012 0.000 1.001 54 R CB 0.188 30.479 30.300 -0.014 0.000 0.896 54 R HN 0.121 nan 8.270 nan 0.000 0.464 55 A N 1.138 123.943 122.820 -0.026 0.000 2.296 55 A HA 0.258 4.577 4.320 -0.002 0.000 0.264 55 A C -0.240 177.334 177.584 -0.015 0.000 1.097 55 A CA -0.122 51.885 52.037 -0.050 0.000 0.811 55 A CB 0.623 19.597 19.000 -0.043 0.000 1.072 55 A HN 0.132 nan 8.150 nan 0.000 0.495 56 D N -2.122 118.268 120.400 -0.017 0.000 3.435 56 D HA 0.586 5.225 4.640 -0.002 0.000 0.352 56 D C -1.266 175.084 176.300 0.084 0.000 1.460 56 D CA 0.829 54.850 54.000 0.036 0.000 0.935 56 D CB 1.143 41.947 40.800 0.007 0.000 1.468 56 D HN 0.948 nan 8.370 nan 0.000 0.573 57 S N -0.849 114.916 115.700 0.109 0.000 2.675 57 S HA 0.333 4.802 4.470 -0.002 0.000 0.297 57 S C -1.880 172.785 174.600 0.107 0.000 1.035 57 S CA -0.640 57.679 58.200 0.199 0.000 0.852 57 S CB 0.556 64.065 63.200 0.514 0.000 1.051 57 S HN 0.373 nan 8.310 nan 0.000 0.451 58 R N 3.182 123.742 120.500 0.099 0.000 2.419 58 R HA 0.308 4.647 4.340 -0.002 0.000 0.305 58 R C 1.238 177.428 176.300 -0.183 0.000 1.242 58 R CA -0.378 55.706 56.100 -0.027 0.000 1.105 58 R CB 0.208 30.506 30.300 -0.002 0.000 1.116 58 R HN 0.514 nan 8.270 nan 0.000 0.523 59 R N 0.670 120.858 120.500 -0.519 0.000 2.237 59 R HA -0.106 4.233 4.340 -0.002 0.000 0.219 59 R C 1.719 177.661 176.300 -0.596 0.000 1.080 59 R CA 1.450 56.829 56.100 -1.202 0.000 0.995 59 R CB 0.132 29.781 30.300 -1.085 0.000 0.875 59 R HN 0.570 nan 8.270 nan 0.000 0.462 60 S N 0.349 115.879 115.700 -0.283 0.000 2.423 60 S HA -0.081 4.388 4.470 -0.002 0.000 0.231 60 S C 1.735 176.298 174.600 -0.061 0.000 1.014 60 S CA 0.827 58.944 58.200 -0.138 0.000 0.965 60 S CB -0.151 62.992 63.200 -0.094 0.000 0.785 60 S HN 0.283 nan 8.310 nan 0.000 0.495 61 L N -1.487 119.727 121.223 -0.016 0.000 2.567 61 L HA 0.270 4.609 4.340 -0.002 0.000 0.225 61 L C 1.806 178.715 176.870 0.064 0.000 1.119 61 L CA -0.165 54.689 54.840 0.023 0.000 0.871 61 L CB -0.491 41.577 42.059 0.014 0.000 1.036 61 L HN 0.257 nan 8.230 nan 0.000 0.459 62 W N 1.400 122.590 121.300 -0.183 0.000 2.392 62 W HA -0.138 4.520 4.660 -0.004 0.000 0.279 62 W C 2.010 178.422 176.519 -0.178 0.000 1.225 62 W CA 0.383 57.584 57.345 -0.240 0.000 1.233 62 W CB -0.615 28.870 29.460 0.042 0.000 1.122 62 W HN 0.245 nan 8.180 nan 0.000 0.561 63 D N -0.712 119.764 120.400 0.127 0.000 2.269 63 D HA -0.107 4.532 4.640 -0.002 0.000 0.208 63 D C 1.567 177.872 176.300 0.009 0.000 0.963 63 D CA 0.931 54.973 54.000 0.070 0.000 0.864 63 D CB -0.159 40.668 40.800 0.045 0.000 0.936 63 D HN 0.235 nan 8.370 nan 0.000 0.505 64 Q N -0.374 119.401 119.800 -0.041 0.000 2.247 64 Q HA 0.220 4.559 4.340 -0.002 0.000 0.204 64 Q C 1.056 176.984 176.000 -0.121 0.000 0.872 64 Q CA 0.068 55.834 55.803 -0.061 0.000 0.951 64 Q CB 0.942 29.649 28.738 -0.052 0.000 1.099 64 Q HN 0.305 nan 8.270 nan 0.000 0.501 65 G N 1.969 110.624 108.800 -0.242 0.000 2.182 65 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 65 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 65 G C -0.159 174.383 174.900 -0.597 0.000 1.042 65 G CA 0.159 45.040 45.100 -0.365 0.000 0.775 65 G HN 0.346 nan 8.290 nan 0.000 0.501 66 N N -0.330 117.929 118.700 -0.735 0.000 2.442 66 N HA 0.580 5.319 4.740 -0.002 0.000 0.274 66 N C -0.818 174.303 175.510 -0.649 0.000 1.002 66 N CA -0.659 52.085 53.050 -0.510 0.000 0.910 66 N CB 0.557 38.929 38.487 -0.193 0.000 1.244 66 N HN 0.005 nan 8.380 nan 0.000 0.492 67 F N 4.503 124.341 119.950 -0.187 0.000 2.366 67 F HA 0.381 4.909 4.527 0.001 0.000 0.328 67 F C -1.687 173.993 175.800 -0.200 0.000 1.180 67 F CA -1.654 56.074 58.000 -0.454 0.000 1.232 67 F CB 0.593 39.000 39.000 -0.988 0.000 1.513 67 F HN 0.255 nan 8.300 nan 0.000 0.540 68 P HA 0.051 nan 4.420 nan 0.000 0.274 68 P C -0.578 176.707 177.300 -0.025 0.000 1.264 68 P CA -0.202 62.940 63.100 0.070 0.000 0.795 68 P CB 1.874 33.601 31.700 0.046 0.000 1.064 69 L N 0.816 121.880 121.223 -0.266 0.000 2.573 69 L HA 0.418 4.757 4.340 -0.002 0.000 0.260 69 L C -0.789 175.849 176.870 -0.386 0.000 0.997 69 L CA -0.506 54.012 54.840 -0.537 0.000 0.890 69 L CB 0.390 41.577 42.059 -1.453 0.000 1.179 69 L HN 0.204 nan 8.230 nan 0.000 0.439 70 I N 5.497 125.940 120.570 -0.212 0.000 2.287 70 I HA 0.267 4.436 4.170 -0.002 0.000 0.290 70 I C -0.049 175.975 176.117 -0.156 0.000 1.069 70 I CA -0.428 60.777 61.300 -0.158 0.000 1.237 70 I CB 1.013 38.963 38.000 -0.083 0.000 1.418 70 I HN 0.378 nan 8.210 nan 0.000 0.481 71 I N 7.506 127.963 120.570 -0.187 0.000 2.365 71 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 71 I C 0.255 176.314 176.117 -0.097 0.000 1.004 71 I CA -0.416 60.793 61.300 -0.152 0.000 1.311 71 I CB 1.241 39.123 38.000 -0.197 0.000 1.401 71 I HN 0.571 nan 8.210 nan 0.000 0.491 72 K N 4.079 124.439 120.400 -0.066 0.000 2.385 72 K HA 0.495 4.814 4.320 -0.002 0.000 0.248 72 K C -0.298 176.285 176.600 -0.028 0.000 0.955 72 K CA -0.894 55.367 56.287 -0.043 0.000 0.816 72 K CB 1.360 33.839 32.500 -0.034 0.000 1.250 72 K HN 0.331 nan 8.250 nan 0.000 0.434 73 N N -0.091 118.599 118.700 -0.017 0.000 2.708 73 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 73 N C -0.755 174.753 175.510 -0.003 0.000 1.097 73 N CA 0.893 53.940 53.050 -0.005 0.000 0.710 73 N CB -1.613 36.873 38.487 -0.002 0.000 1.032 73 N HN 0.578 nan 8.380 nan 0.000 0.551 74 L N -2.201 119.016 121.223 -0.010 0.000 2.490 74 L HA 0.315 4.654 4.340 -0.002 0.000 0.274 74 L C 1.129 178.003 176.870 0.006 0.000 1.201 74 L CA 0.029 54.865 54.840 -0.008 0.000 0.869 74 L CB 0.245 42.291 42.059 -0.022 0.000 1.123 74 L HN -0.096 nan 8.230 nan 0.000 0.484 75 K N 2.567 122.973 120.400 0.010 0.000 2.894 75 K HA 0.532 4.851 4.320 -0.002 0.000 0.325 75 K C 1.040 177.647 176.600 0.011 0.000 0.984 75 K CA 0.055 56.351 56.287 0.015 0.000 1.266 75 K CB 0.034 32.544 32.500 0.016 0.000 1.423 75 K HN 0.671 nan 8.250 nan 0.000 0.614 76 I N 0.628 121.204 120.570 0.010 0.000 4.312 76 I HA -0.014 4.155 4.170 -0.002 0.000 0.324 76 I C 1.783 177.899 176.117 -0.002 0.000 1.298 76 I CA 0.090 61.388 61.300 -0.003 0.000 1.231 76 I CB 0.149 38.152 38.000 0.005 0.000 1.152 76 I HN 0.577 nan 8.210 nan 0.000 0.421 77 E N 2.316 122.521 120.200 0.009 0.000 2.265 77 E HA -0.274 4.075 4.350 -0.002 0.000 0.196 77 E C 1.029 177.640 176.600 0.018 0.000 0.996 77 E CA 2.142 58.548 56.400 0.010 0.000 0.832 77 E CB -0.294 29.415 29.700 0.014 0.000 0.756 77 E HN 0.686 nan 8.360 nan 0.000 0.491 78 D N 1.219 121.642 120.400 0.037 0.000 2.234 78 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 78 D C 0.710 177.080 176.300 0.116 0.000 0.962 78 D CA 0.762 54.815 54.000 0.089 0.000 0.855 78 D CB -0.514 40.350 40.800 0.108 0.000 0.951 78 D HN 0.117 nan 8.370 nan 0.000 0.500 79 S N 0.107 115.842 115.700 0.058 0.000 2.714 79 S HA 0.154 4.623 4.470 -0.002 0.000 0.318 79 S C -0.392 174.206 174.600 -0.004 0.000 1.219 79 S CA -0.328 57.899 58.200 0.045 0.000 1.175 79 S CB 0.232 63.399 63.200 -0.054 0.000 0.961 79 S HN 0.174 nan 8.310 nan 0.000 0.518 80 D N 1.060 121.440 120.400 -0.032 0.000 3.009 80 D HA 0.478 5.117 4.640 -0.002 0.000 0.318 80 D C -0.874 175.290 176.300 -0.228 0.000 1.273 80 D CA -0.549 53.321 54.000 -0.217 0.000 1.001 80 D CB 1.290 41.826 40.800 -0.439 0.000 1.411 80 D HN 0.459 nan 8.370 nan 0.000 0.577 81 T N 0.858 115.239 114.554 -0.289 0.000 2.801 81 T HA 0.431 4.780 4.350 -0.002 0.000 0.306 81 T C -0.721 173.849 174.700 -0.216 0.000 1.020 81 T CA -0.274 61.739 62.100 -0.145 0.000 0.948 81 T CB -0.305 68.524 68.868 -0.065 0.000 0.962 81 T HN 0.070 nan 8.240 nan 0.000 0.465 82 Y N 2.535 122.912 120.300 0.129 0.000 2.334 82 Y HA 0.595 5.144 4.550 -0.001 0.000 0.328 82 Y C 0.517 176.558 175.900 0.236 0.000 1.130 82 Y CA -1.149 57.087 58.100 0.227 0.000 1.163 82 Y CB 0.850 39.492 38.460 0.305 0.000 1.207 82 Y HN 0.469 nan 8.280 nan 0.000 0.471 83 I N 2.418 123.196 120.570 0.347 0.000 2.509 83 I HA 0.282 4.451 4.170 -0.002 0.000 0.293 83 I C -0.880 175.174 176.117 -0.105 0.000 1.020 83 I CA -0.680 60.681 61.300 0.103 0.000 1.088 83 I CB 1.753 39.778 38.000 0.041 0.000 1.267 83 I HN 0.588 nan 8.210 nan 0.000 0.430 84 c N 5.947 124.292 118.600 -0.425 0.000 2.288 84 c HA 0.255 4.824 4.570 -0.002 0.000 0.328 84 c C 0.565 174.393 174.090 -0.436 0.000 1.071 84 c CA -0.485 55.320 56.329 -0.873 0.000 1.594 84 c CB -1.042 40.651 42.510 -1.362 0.000 1.700 84 c HN 0.840 nan 8.230 nan 0.000 0.436 85 E N 2.927 122.976 120.200 -0.252 0.000 1.881 85 E HA 0.217 4.566 4.350 -0.002 0.000 0.264 85 E C -0.417 176.097 176.600 -0.143 0.000 1.243 85 E CA 0.037 56.349 56.400 -0.148 0.000 0.965 85 E CB 0.479 30.129 29.700 -0.084 0.000 1.055 85 E HN 0.633 nan 8.360 nan 0.000 0.412 86 V N 5.003 124.808 119.914 -0.181 0.000 2.334 86 V HA 0.170 4.289 4.120 -0.002 0.000 0.281 86 V C -0.084 175.926 176.094 -0.140 0.000 1.016 86 V CA -0.290 61.894 62.300 -0.193 0.000 0.832 86 V CB 0.870 32.525 31.823 -0.280 0.000 0.999 86 V HN 0.961 nan 8.190 nan 0.000 0.439 87 E N 4.729 124.859 120.200 -0.118 0.000 2.320 87 E HA -0.257 4.092 4.350 -0.002 0.000 0.234 87 E C 0.602 177.163 176.600 -0.065 0.000 1.183 87 E CA 0.757 57.107 56.400 -0.084 0.000 0.713 87 E CB -0.759 28.894 29.700 -0.079 0.000 1.226 87 E HN 1.103 nan 8.360 nan 0.000 0.382 88 D N -1.625 118.737 120.400 -0.063 0.000 2.884 88 D HA -0.230 4.409 4.640 -0.002 0.000 0.186 88 D C 0.139 176.406 176.300 -0.055 0.000 1.520 88 D CA 2.071 56.040 54.000 -0.052 0.000 1.997 88 D CB -1.010 39.766 40.800 -0.041 0.000 1.362 88 D HN 0.466 nan 8.370 nan 0.000 0.474 89 Q N 2.277 122.043 119.800 -0.057 0.000 2.815 89 Q HA 0.140 4.479 4.340 -0.002 0.000 0.235 89 Q C 0.173 176.130 176.000 -0.072 0.000 1.354 89 Q CA 0.193 55.964 55.803 -0.053 0.000 0.953 89 Q CB 0.245 28.957 28.738 -0.043 0.000 1.613 89 Q HN 0.398 nan 8.270 nan 0.000 0.572 90 K N 0.054 120.410 120.400 -0.074 0.000 2.276 90 K HA 0.283 4.602 4.320 -0.002 0.000 0.259 90 K C -0.418 176.132 176.600 -0.084 0.000 1.001 90 K CA -0.183 56.047 56.287 -0.096 0.000 0.927 90 K CB 1.006 33.457 32.500 -0.081 0.000 0.969 90 K HN 0.172 nan 8.250 nan 0.000 0.490 91 E N 0.729 120.862 120.200 -0.110 0.000 2.314 91 E HA 0.196 4.545 4.350 -0.002 0.000 0.272 91 E C -1.352 175.222 176.600 -0.043 0.000 0.884 91 E CA -0.750 55.608 56.400 -0.070 0.000 0.753 91 E CB 2.433 32.089 29.700 -0.074 0.000 1.213 91 E HN 0.568 nan 8.360 nan 0.000 0.432 92 E N 0.876 121.084 120.200 0.014 0.000 2.221 92 E HA 0.634 4.983 4.350 -0.002 0.000 0.268 92 E C -1.480 175.189 176.600 0.114 0.000 0.933 92 E CA -0.963 55.478 56.400 0.067 0.000 0.809 92 E CB 2.800 32.528 29.700 0.048 0.000 1.190 92 E HN 0.101 nan 8.360 nan 0.000 0.406 93 V N 2.007 122.031 119.914 0.183 0.000 2.777 93 V HA 0.216 4.335 4.120 -0.002 0.000 0.306 93 V C -1.665 174.550 176.094 0.201 0.000 1.112 93 V CA -0.580 61.834 62.300 0.191 0.000 0.917 93 V CB 2.087 34.057 31.823 0.245 0.000 1.018 93 V HN 0.653 nan 8.190 nan 0.000 0.426 94 Q N 4.130 124.012 119.800 0.136 0.000 2.256 94 Q HA 0.639 4.978 4.340 -0.002 0.000 0.254 94 Q C -1.301 174.772 176.000 0.122 0.000 0.916 94 Q CA -0.144 55.726 55.803 0.113 0.000 0.932 94 Q CB 1.698 30.476 28.738 0.067 0.000 1.207 94 Q HN 0.787 nan 8.270 nan 0.000 0.426 95 L N 4.846 126.156 121.223 0.144 0.000 2.313 95 L HA 0.537 4.876 4.340 -0.002 0.000 0.283 95 L C -1.806 175.064 176.870 0.000 0.000 1.013 95 L CA -0.500 54.404 54.840 0.108 0.000 0.816 95 L CB 1.265 43.465 42.059 0.236 0.000 1.236 95 L HN 0.593 nan 8.230 nan 0.000 0.419 96 L N 6.274 127.442 121.223 -0.092 0.000 2.362 96 L HA 0.597 4.936 4.340 -0.002 0.000 0.275 96 L C -0.763 175.858 176.870 -0.414 0.000 0.998 96 L CA -0.609 54.048 54.840 -0.305 0.000 0.820 96 L CB 1.972 43.807 42.059 -0.374 0.000 1.270 96 L HN 0.315 nan 8.230 nan 0.000 0.415 97 V N 3.792 123.412 119.914 -0.491 0.000 2.349 97 V HA 0.487 4.606 4.120 -0.002 0.000 0.284 97 V C -0.350 175.548 176.094 -0.326 0.000 1.014 97 V CA -0.558 61.556 62.300 -0.311 0.000 0.826 97 V CB 1.077 32.830 31.823 -0.117 0.000 1.009 97 V HN 0.389 nan 8.190 nan 0.000 0.431 98 F N 1.918 121.940 119.950 0.120 0.000 2.497 98 F HA 0.956 5.481 4.527 -0.002 0.000 0.331 98 F C 0.863 176.784 175.800 0.203 0.000 1.060 98 F CA -0.894 57.196 58.000 0.150 0.000 0.989 98 F CB 2.151 41.270 39.000 0.198 0.000 1.245 98 F HN 0.597 nan 8.300 nan 0.000 0.486 99 G N 1.012 110.010 108.800 0.329 0.000 2.755 99 G HA2 0.590 4.549 3.960 -0.002 0.000 0.297 99 G HA3 0.590 4.549 3.960 -0.002 0.000 0.297 99 G C -2.242 172.589 174.900 -0.115 0.000 1.441 99 G CA -0.632 44.549 45.100 0.136 0.000 0.964 99 G HN 0.585 nan 8.290 nan 0.000 0.540 100 L N 0.486 121.490 121.223 -0.364 0.000 2.341 100 L HA 0.929 5.268 4.340 -0.002 0.000 0.267 100 L C 0.179 176.920 176.870 -0.216 0.000 1.009 100 L CA -0.769 53.848 54.840 -0.371 0.000 0.819 100 L CB 2.803 44.474 42.059 -0.647 0.000 1.323 100 L HN 0.731 nan 8.230 nan 0.000 0.425 101 T N 0.705 115.165 114.554 -0.156 0.000 2.749 101 T HA 0.708 5.057 4.350 -0.002 0.000 0.310 101 T C -1.907 172.735 174.700 -0.098 0.000 1.496 101 T CA -0.220 61.818 62.100 -0.103 0.000 1.006 101 T CB 1.654 70.484 68.868 -0.062 0.000 1.457 101 T HN 0.701 nan 8.240 nan 0.000 0.497 102 A N 1.845 124.615 122.820 -0.083 0.000 2.337 102 A HA 0.705 5.024 4.320 -0.002 0.000 0.329 102 A C 0.202 177.751 177.584 -0.059 0.000 1.146 102 A CA -0.627 51.361 52.037 -0.083 0.000 0.800 102 A CB 0.816 19.756 19.000 -0.099 0.000 1.220 102 A HN 0.713 nan 8.150 nan 0.000 0.472 103 N N 0.759 119.426 118.700 -0.055 0.000 2.378 103 N HA 0.252 4.991 4.740 -0.002 0.000 0.243 103 N C -0.904 174.583 175.510 -0.038 0.000 1.137 103 N CA 0.416 53.442 53.050 -0.040 0.000 0.862 103 N CB 0.412 38.878 38.487 -0.036 0.000 1.116 103 N HN 0.423 nan 8.380 nan 0.000 0.499 104 S N -0.401 115.273 115.700 -0.043 0.000 2.548 104 S HA 0.102 4.571 4.470 -0.002 0.000 0.278 104 S C -1.364 173.216 174.600 -0.033 0.000 1.150 104 S CA -0.899 57.278 58.200 -0.037 0.000 0.907 104 S CB 1.797 64.969 63.200 -0.045 0.000 1.108 104 S HN 0.061 nan 8.310 nan 0.000 0.459 105 D N 2.222 122.616 120.400 -0.010 0.000 2.583 105 D HA 0.030 4.669 4.640 -0.002 0.000 0.232 105 D C 1.572 177.884 176.300 0.020 0.000 1.128 105 D CA 0.695 54.712 54.000 0.028 0.000 0.859 105 D CB 0.925 41.754 40.800 0.048 0.000 1.169 105 D HN 0.644 nan 8.370 nan 0.000 0.481 106 T N 0.008 114.572 114.554 0.016 0.000 3.051 106 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 106 T C 0.734 175.337 174.700 -0.163 0.000 1.127 106 T CA 0.717 62.751 62.100 -0.110 0.000 1.107 106 T CB -0.300 68.467 68.868 -0.169 0.000 0.898 106 T HN 0.351 nan 8.240 nan 0.000 0.517 107 H N 1.146 120.175 119.070 -0.069 0.000 3.045 107 H HA 0.542 5.097 4.556 -0.002 0.000 0.254 107 H C -0.104 175.183 175.328 -0.068 0.000 1.747 107 H CA -0.413 55.596 56.048 -0.064 0.000 1.444 107 H CB -0.701 29.030 29.762 -0.053 0.000 1.778 107 H HN 0.319 nan 8.280 nan 0.000 0.544 108 L N 1.856 123.069 121.223 -0.017 0.000 2.352 108 L HA 0.353 4.692 4.340 -0.002 0.000 0.269 108 L C 0.224 177.074 176.870 -0.033 0.000 1.034 108 L CA -0.857 53.965 54.840 -0.031 0.000 0.806 108 L CB 1.362 43.383 42.059 -0.064 0.000 1.244 108 L HN 0.356 nan 8.230 nan 0.000 0.447 109 L N 0.929 122.134 121.223 -0.031 0.000 2.456 109 L HA 0.207 4.546 4.340 -0.002 0.000 0.257 109 L C 0.510 177.363 176.870 -0.028 0.000 1.162 109 L CA -0.181 54.640 54.840 -0.033 0.000 0.808 109 L CB 0.766 42.809 42.059 -0.027 0.000 1.136 109 L HN 0.589 nan 8.230 nan 0.000 0.466 110 Q N 1.055 120.841 119.800 -0.023 0.000 2.244 110 Q HA 0.134 4.473 4.340 -0.002 0.000 0.278 110 Q C 0.636 176.633 176.000 -0.005 0.000 1.093 110 Q CA 0.995 56.792 55.803 -0.010 0.000 0.916 110 Q CB 0.284 29.020 28.738 -0.004 0.000 1.159 110 Q HN 0.876 nan 8.270 nan 0.000 0.384 111 G N 3.171 111.971 108.800 -0.002 0.000 2.313 111 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.215 111 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.215 111 G C -0.032 174.863 174.900 -0.008 0.000 1.023 111 G CA -0.016 45.084 45.100 0.000 0.000 0.626 111 G HN 0.635 nan 8.290 nan 0.000 0.503 112 Q N 1.220 121.010 119.800 -0.017 0.000 2.428 112 Q HA 0.467 4.806 4.340 -0.002 0.000 0.276 112 Q C 0.165 176.145 176.000 -0.034 0.000 1.059 112 Q CA 0.709 56.498 55.803 -0.024 0.000 0.923 112 Q CB 0.550 29.271 28.738 -0.029 0.000 1.283 112 Q HN 0.400 nan 8.270 nan 0.000 0.447 113 S N 1.466 117.145 115.700 -0.036 0.000 2.610 113 S HA 0.444 4.913 4.470 -0.002 0.000 0.273 113 S C -0.599 173.960 174.600 -0.068 0.000 1.274 113 S CA -0.746 57.427 58.200 -0.045 0.000 1.023 113 S CB 0.775 63.955 63.200 -0.034 0.000 0.962 113 S HN 0.402 nan 8.310 nan 0.000 0.523 114 L N 3.033 124.200 121.223 -0.092 0.000 2.372 114 L HA 0.419 4.758 4.340 -0.002 0.000 0.273 114 L C -1.004 175.798 176.870 -0.112 0.000 0.989 114 L CA -0.266 54.500 54.840 -0.123 0.000 0.841 114 L CB 1.211 43.151 42.059 -0.200 0.000 1.225 114 L HN 0.624 nan 8.230 nan 0.000 0.414 115 T N 6.430 120.930 114.554 -0.089 0.000 2.762 115 T HA 0.398 4.747 4.350 -0.002 0.000 0.303 115 T C 0.393 175.042 174.700 -0.085 0.000 0.977 115 T CA -0.235 61.820 62.100 -0.075 0.000 0.961 115 T CB 0.503 69.339 68.868 -0.054 0.000 0.944 115 T HN 0.415 nan 8.240 nan 0.000 0.481 116 L N 4.987 126.154 121.223 -0.093 0.000 2.295 116 L HA 0.269 4.608 4.340 -0.002 0.000 0.288 116 L C 1.090 177.910 176.870 -0.084 0.000 1.079 116 L CA -0.617 54.163 54.840 -0.101 0.000 0.830 116 L CB 0.170 42.160 42.059 -0.115 0.000 1.200 116 L HN 0.684 nan 8.230 nan 0.000 0.438 117 T N 2.029 116.537 114.554 -0.076 0.000 2.771 117 T HA 0.482 4.831 4.350 -0.002 0.000 0.291 117 T C -0.406 174.253 174.700 -0.069 0.000 0.954 117 T CA -0.693 61.371 62.100 -0.060 0.000 1.045 117 T CB 1.690 70.532 68.868 -0.044 0.000 0.917 117 T HN 0.410 nan 8.240 nan 0.000 0.484 118 L N 1.920 123.108 121.223 -0.058 0.000 2.334 118 L HA 0.711 5.050 4.340 -0.002 0.000 0.275 118 L C -0.201 176.667 176.870 -0.003 0.000 1.036 118 L CA -0.783 54.024 54.840 -0.055 0.000 0.807 118 L CB 1.654 43.673 42.059 -0.067 0.000 1.231 118 L HN 0.739 nan 8.230 nan 0.000 0.438 119 E N 2.596 122.813 120.200 0.028 0.000 2.063 119 E HA 0.319 4.668 4.350 -0.002 0.000 0.265 119 E C -1.152 175.536 176.600 0.147 0.000 0.919 119 E CA -0.362 56.078 56.400 0.066 0.000 0.756 119 E CB 0.848 30.578 29.700 0.051 0.000 1.120 119 E HN 0.621 nan 8.360 nan 0.000 0.414 120 S N 3.481 119.269 115.700 0.148 0.000 2.549 120 S HA 0.759 5.228 4.470 -0.002 0.000 0.297 120 S C -2.432 172.249 174.600 0.135 0.000 1.115 120 S CA -1.655 56.688 58.200 0.237 0.000 1.059 120 S CB 1.375 64.707 63.200 0.221 0.000 1.046 120 S HN 0.251 nan 8.310 nan 0.000 0.506 121 P HA 0.377 nan 4.420 nan 0.000 0.278 121 P C -2.686 174.644 177.300 0.050 0.000 1.238 121 P CA -1.583 61.534 63.100 0.028 0.000 0.794 121 P CB -0.532 31.134 31.700 -0.057 0.000 0.955 122 P HA 0.200 nan 4.420 nan 0.000 0.264 122 P C 0.544 177.861 177.300 0.027 0.000 1.537 122 P CA 0.634 63.752 63.100 0.030 0.000 1.189 122 P CB -0.205 31.505 31.700 0.017 0.000 1.687 123 G N 0.479 109.306 108.800 0.044 0.000 4.339 123 G HA2 0.003 3.962 3.960 -0.002 0.000 0.163 123 G HA3 0.003 3.962 3.960 -0.002 0.000 0.163 123 G C -0.147 174.791 174.900 0.064 0.000 1.118 123 G CA 0.053 45.178 45.100 0.042 0.000 1.022 123 G HN 0.462 nan 8.290 nan 0.000 0.337 124 S N 0.488 116.249 115.700 0.101 0.000 2.608 124 S HA 0.603 5.072 4.470 -0.002 0.000 0.291 124 S C 0.162 174.853 174.600 0.151 0.000 1.146 124 S CA 0.556 58.834 58.200 0.131 0.000 1.043 124 S CB 1.365 64.672 63.200 0.179 0.000 1.037 124 S HN 1.244 nan 8.310 nan 0.000 0.520 125 S N 4.392 120.154 115.700 0.103 0.000 2.420 125 S HA 0.524 4.993 4.470 -0.002 0.000 0.313 125 S C -2.526 172.088 174.600 0.024 0.000 1.079 125 S CA -1.233 57.006 58.200 0.065 0.000 1.104 125 S CB 0.753 63.974 63.200 0.036 0.000 0.969 125 S HN 0.611 nan 8.310 nan 0.000 0.471 126 P HA 0.183 nan 4.420 nan 0.000 0.271 126 P C -0.679 176.533 177.300 -0.146 0.000 1.233 126 P CA -0.445 62.513 63.100 -0.237 0.000 0.789 126 P CB 0.468 31.926 31.700 -0.403 0.000 0.951 127 S N 0.193 115.796 115.700 -0.161 0.000 2.399 127 S HA 0.272 4.741 4.470 -0.002 0.000 0.215 127 S C 0.012 174.564 174.600 -0.079 0.000 1.456 127 S CA -0.660 57.488 58.200 -0.086 0.000 1.199 127 S CB 0.131 63.300 63.200 -0.050 0.000 1.063 127 S HN 0.173 nan 8.310 nan 0.000 0.476 128 V N 2.669 122.540 119.914 -0.071 0.000 2.811 128 V HA 0.351 4.470 4.120 -0.002 0.000 0.302 128 V C 0.486 176.574 176.094 -0.011 0.000 1.063 128 V CA -0.103 62.170 62.300 -0.046 0.000 1.088 128 V CB 0.883 32.676 31.823 -0.050 0.000 0.982 128 V HN 0.860 nan 8.190 nan 0.000 0.485 129 Q N 2.819 122.628 119.800 0.015 0.000 3.891 129 Q HA 0.271 4.610 4.340 -0.002 0.000 0.190 129 Q C -1.092 174.942 176.000 0.056 0.000 0.886 129 Q CA -0.357 55.463 55.803 0.029 0.000 0.747 129 Q CB 1.154 29.903 28.738 0.019 0.000 1.476 129 Q HN 0.876 nan 8.270 nan 0.000 0.452 130 c N 1.458 120.106 118.600 0.081 0.000 2.649 130 c HA 0.549 5.118 4.570 -0.002 0.000 0.377 130 c C 0.367 174.514 174.090 0.095 0.000 1.321 130 c CA -0.063 56.350 56.329 0.140 0.000 2.368 130 c CB 0.449 43.099 42.510 0.233 0.000 2.597 130 c HN 0.851 nan 8.230 nan 0.000 0.678 131 R N 0.740 121.289 120.500 0.082 0.000 2.542 131 R HA 0.371 4.710 4.340 -0.002 0.000 0.284 131 R C -0.315 175.783 176.300 -0.337 0.000 1.167 131 R CA 0.053 56.093 56.100 -0.100 0.000 1.000 131 R CB 1.032 31.294 30.300 -0.064 0.000 1.229 131 R HN 0.927 nan 8.270 nan 0.000 0.416 132 S N 3.514 118.741 115.700 -0.789 0.000 2.634 132 S HA 0.342 4.811 4.470 -0.002 0.000 0.261 132 S C -1.707 172.475 174.600 -0.697 0.000 1.271 132 S CA -0.960 56.374 58.200 -1.443 0.000 0.985 132 S CB 0.823 62.983 63.200 -1.733 0.000 0.968 132 S HN 0.533 nan 8.310 nan 0.000 0.568 133 P HA -0.035 nan 4.420 nan 0.000 0.221 133 P C 1.378 178.546 177.300 -0.221 0.000 1.145 133 P CA 1.077 64.013 63.100 -0.273 0.000 0.795 133 P CB 0.070 31.666 31.700 -0.174 0.000 0.775 134 R N -1.966 118.369 120.500 -0.275 0.000 2.052 134 R HA 0.173 4.512 4.340 -0.002 0.000 0.226 134 R C 1.474 177.668 176.300 -0.177 0.000 1.145 134 R CA 1.528 57.515 56.100 -0.189 0.000 0.952 134 R CB -0.524 29.676 30.300 -0.167 0.000 0.847 134 R HN 0.227 nan 8.270 nan 0.000 0.431 135 G N 0.465 109.125 108.800 -0.234 0.000 2.276 135 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.177 135 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.177 135 G C -0.446 174.366 174.900 -0.147 0.000 1.017 135 G CA -0.661 44.334 45.100 -0.175 0.000 0.750 135 G HN 0.076 nan 8.290 nan 0.000 0.506 136 K N 1.585 121.879 120.400 -0.177 0.000 2.245 136 K HA 0.155 4.474 4.320 -0.002 0.000 0.281 136 K C -0.088 176.469 176.600 -0.072 0.000 1.079 136 K CA -0.254 55.969 56.287 -0.106 0.000 1.000 136 K CB -0.032 32.415 32.500 -0.089 0.000 1.038 136 K HN 0.245 nan 8.250 nan 0.000 0.430 137 N N 2.524 121.199 118.700 -0.042 0.000 2.497 137 N HA 0.156 4.895 4.740 -0.002 0.000 0.268 137 N C -0.674 174.845 175.510 0.014 0.000 1.171 137 N CA 0.107 53.151 53.050 -0.011 0.000 0.948 137 N CB 0.480 38.961 38.487 -0.011 0.000 1.069 137 N HN 0.273 nan 8.380 nan 0.000 0.460 138 I N 1.122 121.715 120.570 0.038 0.000 2.466 138 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 138 I C -0.034 176.101 176.117 0.031 0.000 1.026 138 I CA -0.539 60.785 61.300 0.041 0.000 1.078 138 I CB 1.737 39.777 38.000 0.067 0.000 1.249 138 I HN 0.236 nan 8.210 nan 0.000 0.429 139 Q N 3.313 123.123 119.800 0.017 0.000 2.245 139 Q HA 0.803 5.142 4.340 -0.002 0.000 0.256 139 Q C -0.022 175.979 176.000 0.003 0.000 0.942 139 Q CA -0.629 55.179 55.803 0.008 0.000 0.896 139 Q CB 2.691 31.431 28.738 0.003 0.000 1.272 139 Q HN 0.937 nan 8.270 nan 0.000 0.442 140 G N -0.250 108.546 108.800 -0.006 0.000 2.871 140 G HA2 0.646 4.605 3.960 -0.002 0.000 0.282 140 G HA3 0.646 4.605 3.960 -0.002 0.000 0.282 140 G C -0.384 174.503 174.900 -0.021 0.000 1.212 140 G CA 0.174 45.267 45.100 -0.011 0.000 0.812 140 G HN 0.666 nan 8.290 nan 0.000 0.547 141 G N -0.691 108.094 108.800 -0.025 0.000 2.683 141 G HA2 0.300 4.259 3.960 -0.002 0.000 0.149 141 G HA3 0.300 4.259 3.960 -0.002 0.000 0.149 141 G C 1.170 176.049 174.900 -0.035 0.000 1.467 141 G CA 1.138 46.220 45.100 -0.030 0.000 0.806 141 G HN 0.677 nan 8.290 nan 0.000 0.709 142 K N 0.782 121.169 120.400 -0.022 0.000 2.137 142 K HA 0.204 4.523 4.320 -0.002 0.000 0.202 142 K C 0.913 177.497 176.600 -0.028 0.000 1.052 142 K CA 1.710 57.986 56.287 -0.018 0.000 0.961 142 K CB -0.228 32.268 32.500 -0.007 0.000 0.741 142 K HN 0.550 nan 8.250 nan 0.000 0.452 143 T N -2.337 112.200 114.554 -0.028 0.000 2.887 143 T HA 0.636 4.985 4.350 -0.002 0.000 0.292 143 T C -0.809 173.873 174.700 -0.031 0.000 1.087 143 T CA -0.974 61.106 62.100 -0.034 0.000 1.009 143 T CB 1.570 70.420 68.868 -0.029 0.000 1.203 143 T HN -0.033 nan 8.240 nan 0.000 0.518 144 L N 1.922 123.124 121.223 -0.035 0.000 2.580 144 L HA 0.536 4.875 4.340 -0.002 0.000 0.266 144 L C -0.650 176.202 176.870 -0.029 0.000 0.955 144 L CA -0.665 54.161 54.840 -0.023 0.000 0.886 144 L CB 2.215 44.266 42.059 -0.015 0.000 1.263 144 L HN 1.097 nan 8.230 nan 0.000 0.406 145 S N 2.092 117.780 115.700 -0.020 0.000 2.568 145 S HA 0.807 5.276 4.470 -0.002 0.000 0.302 145 S C -0.492 174.102 174.600 -0.009 0.000 1.082 145 S CA -0.782 57.400 58.200 -0.030 0.000 1.009 145 S CB 2.241 65.423 63.200 -0.030 0.000 1.069 145 S HN 0.359 nan 8.310 nan 0.000 0.500 146 V N 0.589 120.488 119.914 -0.024 0.000 2.370 146 V HA 0.579 4.698 4.120 -0.002 0.000 0.283 146 V C 0.707 176.805 176.094 0.006 0.000 1.023 146 V CA -0.526 61.782 62.300 0.015 0.000 0.857 146 V CB 0.354 32.191 31.823 0.023 0.000 0.985 146 V HN 0.909 nan 8.190 nan 0.000 0.443 147 S N 3.137 118.851 115.700 0.024 0.000 2.407 147 S HA -0.069 4.400 4.470 -0.002 0.000 0.192 147 S C 0.897 175.508 174.600 0.018 0.000 1.169 147 S CA 0.851 59.060 58.200 0.015 0.000 1.496 147 S CB -0.297 62.914 63.200 0.018 0.000 0.918 147 S HN 0.984 nan 8.310 nan 0.000 0.388 148 Q N 1.405 121.222 119.800 0.029 0.000 2.271 148 Q HA 0.211 4.550 4.340 -0.002 0.000 0.273 148 Q C -1.390 174.640 176.000 0.051 0.000 1.051 148 Q CA -0.093 55.729 55.803 0.031 0.000 0.901 148 Q CB 0.197 28.953 28.738 0.030 0.000 1.174 148 Q HN 0.280 nan 8.270 nan 0.000 0.385 149 L N 4.939 126.186 121.223 0.039 0.000 2.297 149 L HA 0.351 4.690 4.340 -0.002 0.000 0.277 149 L C -0.264 176.640 176.870 0.056 0.000 1.040 149 L CA 0.051 54.926 54.840 0.059 0.000 0.867 149 L CB 1.181 43.247 42.059 0.013 0.000 1.244 149 L HN 0.773 nan 8.230 nan 0.000 0.433 150 E N 2.225 122.471 120.200 0.077 0.000 2.421 150 E HA 0.124 4.473 4.350 -0.002 0.000 0.253 150 E C 0.731 177.367 176.600 0.059 0.000 1.277 150 E CA -0.259 56.176 56.400 0.058 0.000 0.968 150 E CB 0.790 30.521 29.700 0.053 0.000 1.040 150 E HN 0.663 nan 8.360 nan 0.000 0.512 151 L N 0.740 121.990 121.223 0.044 0.000 2.179 151 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 151 L C 1.978 178.878 176.870 0.049 0.000 1.096 151 L CA 0.473 55.337 54.840 0.040 0.000 0.779 151 L CB -0.125 41.954 42.059 0.033 0.000 0.922 151 L HN 0.430 nan 8.230 nan 0.000 0.443 152 Q N 0.055 119.883 119.800 0.046 0.000 2.373 152 Q HA -0.062 4.277 4.340 -0.002 0.000 0.206 152 Q C 0.380 176.410 176.000 0.050 0.000 0.942 152 Q CA 0.539 56.365 55.803 0.038 0.000 0.953 152 Q CB 0.112 28.862 28.738 0.020 0.000 1.022 152 Q HN 0.459 nan 8.270 nan 0.000 0.502 153 D N -0.440 120.021 120.400 0.102 0.000 2.350 153 D HA 0.025 4.664 4.640 -0.002 0.000 0.213 153 D C 0.108 176.571 176.300 0.272 0.000 1.031 153 D CA 0.177 54.296 54.000 0.199 0.000 0.861 153 D CB 0.382 41.390 40.800 0.348 0.000 0.926 153 D HN -0.078 nan 8.370 nan 0.000 0.520 154 S N 0.176 115.967 115.700 0.152 0.000 2.549 154 S HA 0.466 4.935 4.470 -0.002 0.000 0.286 154 S C 0.908 175.582 174.600 0.124 0.000 1.314 154 S CA 0.514 58.788 58.200 0.123 0.000 1.062 154 S CB 1.117 64.352 63.200 0.058 0.000 0.865 154 S HN 0.472 nan 8.310 nan 0.000 0.498 155 G N 1.863 110.743 108.800 0.134 0.000 2.240 155 G HA2 0.198 4.157 3.960 -0.002 0.000 0.199 155 G HA3 0.198 4.157 3.960 -0.002 0.000 0.199 155 G C -0.633 174.376 174.900 0.181 0.000 1.342 155 G CA -0.272 44.898 45.100 0.116 0.000 1.145 155 G HN 1.061 nan 8.290 nan 0.000 0.477 156 T N -2.191 112.467 114.554 0.173 0.000 2.829 156 T HA 0.640 4.989 4.350 -0.002 0.000 0.280 156 T C -1.232 173.640 174.700 0.286 0.000 0.999 156 T CA -0.394 61.839 62.100 0.221 0.000 0.983 156 T CB 1.974 70.913 68.868 0.118 0.000 0.968 156 T HN 0.695 nan 8.240 nan 0.000 0.446 157 W N 1.436 122.737 121.300 0.001 0.000 2.512 157 W HA 0.542 5.202 4.660 -0.002 0.000 0.335 157 W C -0.040 176.496 176.519 0.027 0.000 1.088 157 W CA -0.826 56.524 57.345 0.007 0.000 1.236 157 W CB 1.561 31.020 29.460 -0.002 0.000 1.307 157 W HN 0.632 nan 8.180 nan 0.000 0.567 158 T N 2.005 116.676 114.554 0.195 0.000 3.149 158 T HA 0.164 4.513 4.350 -0.002 0.000 0.373 158 T C -0.648 174.153 174.700 0.168 0.000 1.364 158 T CA -0.360 61.830 62.100 0.150 0.000 1.110 158 T CB 0.052 68.960 68.868 0.067 0.000 1.127 158 T HN 0.389 nan 8.240 nan 0.000 0.576 159 c N 4.353 123.086 118.600 0.222 0.000 2.227 159 c HA 0.418 4.987 4.570 -0.002 0.000 0.333 159 c C 0.861 175.107 174.090 0.261 0.000 1.145 159 c CA -0.190 56.257 56.329 0.197 0.000 1.643 159 c CB -1.607 40.985 42.510 0.136 0.000 2.185 159 c HN 0.785 nan 8.230 nan 0.000 0.497 160 T N 5.203 119.862 114.554 0.175 0.000 2.743 160 T HA 0.331 4.680 4.350 -0.002 0.000 0.293 160 T C -0.094 174.683 174.700 0.128 0.000 0.945 160 T CA -0.192 62.003 62.100 0.159 0.000 1.030 160 T CB 0.928 69.840 68.868 0.073 0.000 0.912 160 T HN 0.455 nan 8.240 nan 0.000 0.483 161 V N 5.906 125.921 119.914 0.168 0.000 2.364 161 V HA 0.350 4.469 4.120 -0.002 0.000 0.272 161 V C -0.128 175.958 176.094 -0.013 0.000 1.036 161 V CA -0.743 61.581 62.300 0.041 0.000 0.880 161 V CB 0.480 32.317 31.823 0.022 0.000 0.991 161 V HN 0.637 nan 8.190 nan 0.000 0.460 162 L N 4.444 125.643 121.223 -0.039 0.000 2.375 162 L HA 0.801 5.140 4.340 -0.002 0.000 0.268 162 L C -0.139 176.712 176.870 -0.032 0.000 1.058 162 L CA -0.215 54.617 54.840 -0.014 0.000 0.803 162 L CB 1.183 43.242 42.059 -0.001 0.000 1.212 162 L HN 0.609 nan 8.230 nan 0.000 0.451 163 Q N 1.644 121.463 119.800 0.032 0.000 2.676 163 Q HA 0.279 4.618 4.340 -0.002 0.000 0.223 163 Q C -1.438 174.617 176.000 0.091 0.000 0.807 163 Q CA -0.480 55.364 55.803 0.067 0.000 1.097 163 Q CB 0.395 29.213 28.738 0.134 0.000 1.602 163 Q HN 0.593 nan 8.270 nan 0.000 0.514 164 N N 3.029 121.768 118.700 0.065 0.000 2.806 164 N HA -0.241 4.498 4.740 -0.002 0.000 0.248 164 N C -0.651 174.888 175.510 0.049 0.000 1.081 164 N CA 1.356 54.441 53.050 0.059 0.000 0.680 164 N CB -1.312 37.219 38.487 0.073 0.000 0.941 164 N HN 0.907 nan 8.380 nan 0.000 0.554 165 Q N -3.097 116.726 119.800 0.038 0.000 2.422 165 Q HA -0.364 3.975 4.340 -0.002 0.000 0.245 165 Q C -1.161 174.858 176.000 0.033 0.000 0.922 165 Q CA 1.996 57.817 55.803 0.030 0.000 1.192 165 Q CB -1.300 27.454 28.738 0.025 0.000 1.641 165 Q HN 0.657 nan 8.270 nan 0.000 0.552 166 K N 0.727 121.153 120.400 0.044 0.000 2.422 166 K HA 0.563 4.882 4.320 -0.002 0.000 0.251 166 K C -1.119 175.512 176.600 0.052 0.000 0.933 166 K CA -0.661 55.653 56.287 0.045 0.000 0.798 166 K CB 1.704 34.236 32.500 0.054 0.000 1.238 166 K HN 0.318 nan 8.250 nan 0.000 0.428 167 K N -0.377 120.043 120.400 0.035 0.000 2.443 167 K HA 0.654 4.973 4.320 -0.002 0.000 0.251 167 K C -1.031 175.569 176.600 0.000 0.000 0.972 167 K CA -0.966 55.338 56.287 0.027 0.000 0.833 167 K CB 1.937 34.445 32.500 0.014 0.000 1.317 167 K HN 0.282 nan 8.250 nan 0.000 0.441 168 V N -1.140 118.757 119.914 -0.028 0.000 2.439 168 V HA 0.325 4.444 4.120 -0.002 0.000 0.277 168 V C -1.071 174.842 176.094 -0.302 0.000 1.008 168 V CA -0.968 61.239 62.300 -0.156 0.000 0.846 168 V CB 0.565 32.284 31.823 -0.173 0.000 1.031 168 V HN 0.788 nan 8.190 nan 0.000 0.441 169 E N 3.817 123.897 120.200 -0.200 0.000 2.414 169 E HA 0.488 4.837 4.350 -0.002 0.000 0.263 169 E C -0.630 175.808 176.600 -0.269 0.000 1.000 169 E CA 0.438 56.762 56.400 -0.127 0.000 0.914 169 E CB 0.501 30.173 29.700 -0.046 0.000 0.948 169 E HN 0.653 nan 8.360 nan 0.000 0.444 170 F N 1.344 121.318 119.950 0.040 0.000 2.452 170 F HA 0.499 5.025 4.527 -0.000 0.000 0.353 170 F C 0.432 176.261 175.800 0.049 0.000 1.089 170 F CA -0.730 57.296 58.000 0.043 0.000 1.080 170 F CB 1.158 40.184 39.000 0.044 0.000 1.399 170 F HN 0.075 nan 8.300 nan 0.000 0.492 171 K N 1.758 122.328 120.400 0.284 0.000 2.761 171 K HA 0.422 4.741 4.320 -0.002 0.000 0.257 171 K C -1.524 175.164 176.600 0.146 0.000 1.053 171 K CA -0.098 56.295 56.287 0.176 0.000 1.035 171 K CB 1.306 33.876 32.500 0.116 0.000 1.267 171 K HN 0.400 nan 8.250 nan 0.000 0.505 172 I N 0.946 121.599 120.570 0.138 0.000 2.577 172 I HA 0.324 4.493 4.170 -0.002 0.000 0.305 172 I C -0.117 176.035 176.117 0.057 0.000 0.986 172 I CA -0.875 60.462 61.300 0.062 0.000 1.189 172 I CB 1.357 39.355 38.000 -0.003 0.000 1.355 172 I HN 0.321 nan 8.210 nan 0.000 0.476 173 D N 4.897 125.291 120.400 -0.011 0.000 2.192 173 D HA 0.513 5.152 4.640 -0.002 0.000 0.246 173 D C -0.613 175.610 176.300 -0.128 0.000 1.042 173 D CA -0.094 53.889 54.000 -0.027 0.000 0.847 173 D CB 2.418 43.195 40.800 -0.040 0.000 1.186 173 D HN 0.108 nan 8.370 nan 0.000 0.461 174 I N 2.273 122.779 120.570 -0.106 0.000 2.478 174 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 174 I C -0.543 175.503 176.117 -0.119 0.000 1.042 174 I CA -0.730 60.450 61.300 -0.200 0.000 1.067 174 I CB 1.859 39.629 38.000 -0.384 0.000 1.233 174 I HN 0.013 nan 8.210 nan 0.000 0.431 175 V N 7.120 126.914 119.914 -0.200 0.000 2.378 175 V HA 0.470 4.589 4.120 -0.002 0.000 0.288 175 V C -0.087 175.946 176.094 -0.102 0.000 1.016 175 V CA -0.709 61.498 62.300 -0.156 0.000 0.840 175 V CB 2.174 33.834 31.823 -0.271 0.000 0.994 175 V HN 0.404 nan 8.190 nan 0.000 0.431 176 V N 6.506 126.391 119.914 -0.049 0.000 2.409 176 V HA 0.612 4.731 4.120 -0.002 0.000 0.291 176 V C -0.452 175.609 176.094 -0.055 0.000 1.020 176 V CA -0.469 61.808 62.300 -0.040 0.000 0.848 176 V CB 1.720 33.541 31.823 -0.004 0.000 0.990 176 V HN 0.588 nan 8.190 nan 0.000 0.430 177 L N 3.893 125.062 121.223 -0.091 0.000 2.506 177 L HA 0.919 5.258 4.340 -0.002 0.000 0.257 177 L C -0.799 175.950 176.870 -0.203 0.000 0.964 177 L CA -0.265 54.467 54.840 -0.180 0.000 0.836 177 L CB 2.240 44.148 42.059 -0.251 0.000 1.384 177 L HN 0.817 nan 8.230 nan 0.000 0.410 178 A N 3.353 126.017 122.820 -0.261 0.000 2.330 178 A HA 0.443 4.762 4.320 -0.002 0.000 0.303 178 A C -1.011 176.528 177.584 -0.075 0.000 1.150 178 A CA -0.550 51.379 52.037 -0.179 0.000 0.921 178 A CB -0.254 18.704 19.000 -0.070 0.000 1.462 178 A HN 0.321 nan 8.150 nan 0.000 0.388 179 F N 0.000 119.959 119.950 0.015 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 179 F CA 0.000 58.008 58.000 0.013 0.000 1.383 179 F CB 0.000 39.007 39.000 0.012 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574