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 2f16_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.389 175.510 -0.202 0.000 1.280 2 N CA 0.000 52.660 53.050 -0.651 0.000 0.885 2 N CB 0.000 38.117 38.487 -0.617 0.000 1.341 5 R N 1.118 121.318 120.500 -0.500 0.000 2.270 5 R HA -0.355 3.985 4.340 0.000 0.000 0.260 5 R C 1.584 177.625 176.300 -0.433 0.000 1.127 5 R CA 2.800 58.424 56.100 -0.794 0.000 0.969 5 R CB -1.033 28.820 30.300 -0.745 0.000 0.918 5 R HN 0.600 nan 8.270 nan 0.000 0.455 6 N N 0.095 118.665 118.700 -0.216 0.000 2.258 6 N HA -0.159 4.581 4.740 0.000 0.000 0.187 6 N C 0.780 176.174 175.510 -0.194 0.000 1.012 6 N CA 1.984 54.944 53.050 -0.149 0.000 0.870 6 N CB -0.181 38.259 38.487 -0.078 0.000 0.977 6 N HN 0.421 nan 8.380 nan 0.000 0.434 7 N N -1.936 116.580 118.700 -0.306 0.000 2.336 7 N HA 0.058 4.798 4.740 0.000 0.000 0.189 7 N C -0.231 174.830 175.510 -0.747 0.000 1.113 7 N CA 0.182 52.911 53.050 -0.534 0.000 0.858 7 N CB 0.307 38.368 38.487 -0.710 0.000 0.970 7 N HN 0.334 nan 8.380 nan 0.000 0.471 8 Y N -1.049 119.157 120.300 -0.157 0.000 2.626 8 Y HA 0.176 4.726 4.550 0.000 0.000 0.248 8 Y C 0.261 176.138 175.900 -0.039 0.000 1.147 8 Y CA -0.562 57.491 58.100 -0.078 0.000 1.219 8 Y CB 0.370 38.796 38.460 -0.056 0.000 1.279 8 Y HN 0.053 nan 8.280 nan 0.000 0.541 9 D N -1.402 118.974 120.400 -0.041 0.000 2.462 9 D HA 0.154 4.794 4.640 0.000 0.000 0.221 9 D C 1.741 178.005 176.300 -0.059 0.000 1.173 9 D CA 0.290 54.239 54.000 -0.086 0.000 0.831 9 D CB -0.158 40.495 40.800 -0.246 0.000 1.001 9 D HN 0.244 nan 8.370 nan 0.000 0.499 10 G N 0.632 109.411 108.800 -0.034 0.000 2.418 10 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 10 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 10 G C 0.018 174.911 174.900 -0.012 0.000 1.158 10 G CA 1.090 46.180 45.100 -0.017 0.000 0.771 10 G HN 0.539 nan 8.290 nan 0.000 0.545 11 D N -3.937 116.456 120.400 -0.011 0.000 2.622 11 D HA 0.328 4.968 4.640 0.000 0.000 0.255 11 D C 0.539 176.812 176.300 -0.046 0.000 1.246 11 D CA -0.287 53.697 54.000 -0.027 0.000 0.795 11 D CB 0.319 41.125 40.800 0.011 0.000 1.369 11 D HN -0.139 nan 8.370 nan 0.000 0.425 12 T N -0.715 113.794 114.554 -0.075 0.000 2.881 12 T HA -0.142 4.208 4.350 0.000 0.000 0.270 12 T C 1.693 176.309 174.700 -0.140 0.000 1.068 12 T CA 0.804 62.836 62.100 -0.115 0.000 1.131 12 T CB -0.128 68.674 68.868 -0.110 0.000 0.871 12 T HN 0.311 nan 8.240 nan 0.000 0.479 13 V N 1.724 121.601 119.914 -0.062 0.000 3.241 13 V HA -0.005 4.115 4.120 0.000 0.000 0.269 13 V C 0.608 176.644 176.094 -0.098 0.000 1.151 13 V CA 1.001 63.265 62.300 -0.059 0.000 1.158 13 V CB -0.798 31.067 31.823 0.070 0.000 0.764 13 V HN 0.461 nan 8.190 nan 0.000 0.508 14 T N 0.931 115.437 114.554 -0.079 0.000 2.795 14 T HA 0.424 4.774 4.350 0.000 0.000 0.282 14 T C -0.733 173.941 174.700 -0.045 0.000 0.980 14 T CA -0.152 61.943 62.100 -0.007 0.000 1.012 14 T CB 0.987 69.908 68.868 0.089 0.000 0.936 14 T HN 0.082 nan 8.240 nan 0.000 0.457 15 F N 2.615 122.589 119.950 0.041 0.000 2.385 15 F HA 0.458 4.985 4.527 0.000 0.000 0.336 15 F C 1.268 177.038 175.800 -0.050 0.000 1.100 15 F CA -0.791 57.196 58.000 -0.022 0.000 1.116 15 F CB 1.181 40.159 39.000 -0.037 0.000 1.166 15 F HN 0.577 nan 8.300 nan 0.000 0.511 16 S N 2.863 118.633 115.700 0.116 0.000 2.669 16 S HA 0.408 4.878 4.470 0.000 0.000 0.270 16 S C -2.131 172.308 174.600 -0.267 0.000 1.225 16 S CA -1.205 56.848 58.200 -0.245 0.000 0.991 16 S CB 1.258 64.415 63.200 -0.073 0.000 0.987 16 S HN 0.382 nan 8.310 nan 0.000 0.552 17 P HA 0.155 nan 4.420 nan 0.000 0.242 17 P C 0.537 177.820 177.300 -0.029 0.000 1.198 17 P CA 0.740 63.753 63.100 -0.146 0.000 0.756 17 P CB -0.555 31.123 31.700 -0.038 0.000 0.911 18 I N -4.666 115.902 120.570 -0.004 0.000 4.471 18 I HA -0.314 3.856 4.170 0.000 0.000 0.057 18 I C 1.492 177.608 176.117 -0.001 0.000 0.605 18 I CA 0.984 62.280 61.300 -0.007 0.000 1.033 18 I CB -2.351 35.643 38.000 -0.009 0.000 0.926 18 I HN 0.168 nan 8.210 nan 0.000 0.163 19 G N 2.736 111.486 108.800 -0.083 0.000 2.352 19 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 19 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 19 G C 0.225 175.148 174.900 0.038 0.000 0.991 19 G CA 1.385 46.402 45.100 -0.138 0.000 0.796 19 G HN 0.620 nan 8.290 nan 0.000 0.511 20 R N -1.317 119.165 120.500 -0.029 0.000 2.643 20 R HA 0.726 5.066 4.340 0.000 0.000 0.272 20 R C 0.089 176.242 176.300 -0.244 0.000 0.995 20 R CA -0.899 55.067 56.100 -0.223 0.000 1.032 20 R CB 1.156 31.091 30.300 -0.609 0.000 1.126 20 R HN 0.140 nan 8.270 nan 0.000 0.505 21 L N 2.999 124.028 121.223 -0.323 0.000 2.408 21 L HA 0.278 4.618 4.340 0.000 0.000 0.257 21 L C 0.182 176.849 176.870 -0.338 0.000 1.053 21 L CA -0.335 54.327 54.840 -0.296 0.000 0.922 21 L CB 0.567 42.473 42.059 -0.255 0.000 1.261 21 L HN 0.657 nan 8.230 nan 0.000 0.458 22 F N 0.138 119.944 119.950 -0.241 0.000 2.120 22 F HA -0.241 4.286 4.527 0.000 0.000 0.300 22 F C 2.515 177.897 175.800 -0.696 0.000 1.095 22 F CA 1.335 59.055 58.000 -0.467 0.000 1.249 22 F CB -0.145 38.505 39.000 -0.582 0.000 0.995 22 F HN 0.528 nan 8.300 nan 0.000 0.480 23 Q N 0.230 119.824 119.800 -0.344 0.000 2.112 23 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 23 Q C 2.596 178.531 176.000 -0.109 0.000 0.987 23 Q CA 1.529 57.181 55.803 -0.252 0.000 0.858 23 Q CB -0.927 27.727 28.738 -0.140 0.000 0.905 23 Q HN 0.328 nan 8.270 nan 0.000 0.420 24 V N 0.948 120.795 119.914 -0.112 0.000 2.358 24 V HA -0.228 3.892 4.120 0.000 0.000 0.246 24 V C 2.138 178.230 176.094 -0.003 0.000 1.047 24 V CA 1.795 64.062 62.300 -0.056 0.000 1.035 24 V CB -0.481 31.291 31.823 -0.083 0.000 0.658 24 V HN 0.379 nan 8.190 nan 0.000 0.452 25 E N -0.756 119.439 120.200 -0.009 0.000 2.110 25 E HA -0.218 4.132 4.350 0.000 0.000 0.193 25 E C 2.248 179.016 176.600 0.280 0.000 0.988 25 E CA 1.513 57.976 56.400 0.105 0.000 0.804 25 E CB -0.186 29.585 29.700 0.118 0.000 0.745 25 E HN 0.627 nan 8.360 nan 0.000 0.458 26 Y N 0.364 120.708 120.300 0.074 0.000 2.224 26 Y HA -0.127 4.423 4.550 0.000 0.000 0.289 26 Y C 2.355 178.275 175.900 0.032 0.000 1.146 26 Y CA 0.629 58.765 58.100 0.060 0.000 1.182 26 Y CB -1.132 37.363 38.460 0.059 0.000 0.983 26 Y HN 0.036 nan 8.280 nan 0.000 0.524 27 A N 0.043 122.976 122.820 0.188 0.000 1.877 27 A HA -0.166 4.154 4.320 0.000 0.000 0.216 27 A C 2.220 179.851 177.584 0.078 0.000 1.186 27 A CA 1.547 53.646 52.037 0.104 0.000 0.620 27 A CB -1.081 17.959 19.000 0.067 0.000 0.822 27 A HN 0.310 nan 8.150 nan 0.000 0.443 28 L N -0.200 121.063 121.223 0.066 0.000 2.129 28 L HA -0.192 4.148 4.340 0.000 0.000 0.212 28 L C 2.347 179.246 176.870 0.049 0.000 1.087 28 L CA 2.205 57.068 54.840 0.037 0.000 0.757 28 L CB -0.853 41.223 42.059 0.028 0.000 0.896 28 L HN 0.492 nan 8.230 nan 0.000 0.434 29 E N -0.557 119.687 120.200 0.074 0.000 2.153 29 E HA -0.139 4.211 4.350 0.000 0.000 0.194 29 E C 2.232 178.853 176.600 0.035 0.000 0.988 29 E CA 1.101 57.532 56.400 0.051 0.000 0.811 29 E CB -0.150 29.575 29.700 0.041 0.000 0.746 29 E HN 0.417 nan 8.360 nan 0.000 0.466 30 A N -0.099 122.746 122.820 0.043 0.000 1.969 30 A HA -0.130 4.190 4.320 0.000 0.000 0.218 30 A C 2.014 179.620 177.584 0.036 0.000 1.169 30 A CA 1.249 53.308 52.037 0.036 0.000 0.635 30 A CB -0.478 18.549 19.000 0.046 0.000 0.810 30 A HN 0.271 nan 8.150 nan 0.000 0.445 31 I N -0.318 120.275 120.570 0.038 0.000 2.202 31 I HA -0.180 3.990 4.170 0.000 0.000 0.242 31 I C 2.252 178.388 176.117 0.031 0.000 1.091 31 I CA 1.626 62.948 61.300 0.036 0.000 1.368 31 I CB -0.358 37.658 38.000 0.026 0.000 1.058 31 I HN 0.063 nan 8.210 nan 0.000 0.410 32 K N 0.305 120.722 120.400 0.028 0.000 2.103 32 K HA -0.216 4.104 4.320 0.000 0.000 0.207 32 K C 2.086 178.700 176.600 0.023 0.000 1.048 32 K CA 1.223 57.525 56.287 0.025 0.000 0.930 32 K CB -0.326 32.188 32.500 0.024 0.000 0.716 32 K HN 0.347 nan 8.250 nan 0.000 0.444 33 Q N -0.212 119.600 119.800 0.021 0.000 2.515 33 Q HA 0.018 4.358 4.340 0.000 0.000 0.212 33 Q C 0.121 176.133 176.000 0.020 0.000 0.970 33 Q CA 0.159 55.971 55.803 0.016 0.000 0.941 33 Q CB 0.121 28.865 28.738 0.011 0.000 0.998 33 Q HN 0.272 nan 8.270 nan 0.000 0.518 34 G N -0.061 108.755 108.800 0.027 0.000 2.425 34 G HA2 0.240 4.200 3.960 0.000 0.000 0.302 34 G HA3 0.240 4.200 3.960 0.000 0.000 0.302 34 G C -0.961 173.959 174.900 0.034 0.000 1.159 34 G CA -0.511 44.608 45.100 0.032 0.000 0.865 34 G HN 0.150 nan 8.290 nan 0.000 0.515 35 S N 0.011 115.733 115.700 0.037 0.000 2.552 35 S HA 0.038 4.508 4.470 0.000 0.000 0.289 35 S C 0.775 175.402 174.600 0.045 0.000 1.304 35 S CA -0.517 57.708 58.200 0.042 0.000 1.063 35 S CB 0.621 63.852 63.200 0.052 0.000 0.848 35 S HN 0.794 nan 8.310 nan 0.000 0.499 36 V N 4.939 124.878 119.914 0.042 0.000 2.901 36 V HA 0.406 4.526 4.120 0.000 0.000 0.307 36 V C 0.516 176.637 176.094 0.044 0.000 1.084 36 V CA 1.013 63.337 62.300 0.041 0.000 1.184 36 V CB 1.231 33.075 31.823 0.035 0.000 0.941 36 V HN 1.045 nan 8.190 nan 0.000 0.493 37 T N 4.494 119.075 114.554 0.046 0.000 2.923 37 T HA 0.641 4.991 4.350 0.000 0.000 0.311 37 T C -1.266 173.465 174.700 0.051 0.000 1.183 37 T CA -0.362 61.767 62.100 0.048 0.000 1.020 37 T CB 1.465 70.366 68.868 0.056 0.000 1.165 37 T HN 0.644 nan 8.240 nan 0.000 0.482 38 V N 1.847 121.791 119.914 0.050 0.000 3.001 38 V HA 0.987 5.107 4.120 0.000 0.000 0.314 38 V C 0.524 176.657 176.094 0.065 0.000 1.099 38 V CA -0.693 61.643 62.300 0.060 0.000 0.989 38 V CB 2.152 34.011 31.823 0.060 0.000 1.040 38 V HN 1.151 nan 8.190 nan 0.000 0.434 39 G N 2.154 111.001 108.800 0.077 0.000 2.731 39 G HA2 0.773 4.733 3.960 0.000 0.000 0.298 39 G HA3 0.773 4.733 3.960 0.000 0.000 0.298 39 G C -1.496 173.460 174.900 0.094 0.000 1.424 39 G CA -0.518 44.631 45.100 0.082 0.000 1.029 39 G HN 1.119 nan 8.290 nan 0.000 0.518 40 L N -0.047 121.234 121.223 0.096 0.000 2.582 40 L HA 0.981 5.321 4.340 0.000 0.000 0.257 40 L C -0.973 175.964 176.870 0.112 0.000 0.974 40 L CA -1.456 53.449 54.840 0.108 0.000 0.851 40 L CB 2.493 44.613 42.059 0.101 0.000 1.424 40 L HN 0.844 nan 8.230 nan 0.000 0.412 41 R N 0.459 121.036 120.500 0.128 0.000 2.774 41 R HA 0.819 5.160 4.340 0.000 0.000 0.272 41 R C -0.802 175.573 176.300 0.125 0.000 1.000 41 R CA -0.050 56.130 56.100 0.133 0.000 0.906 41 R CB 1.919 32.303 30.300 0.140 0.000 1.227 41 R HN 0.913 nan 8.270 nan 0.000 0.468 42 S N 0.451 116.224 115.700 0.123 0.000 4.213 42 S HA 0.327 4.797 4.470 0.000 0.000 0.198 42 S C 0.326 174.993 174.600 0.113 0.000 0.970 42 S CA -0.571 57.686 58.200 0.096 0.000 1.707 42 S CB 0.145 63.398 63.200 0.088 0.000 0.685 42 S HN 0.730 nan 8.310 nan 0.000 0.736 43 N N 0.562 119.334 118.700 0.119 0.000 2.143 43 N HA 0.180 4.920 4.740 0.000 0.000 0.222 43 N C 0.802 176.421 175.510 0.182 0.000 1.264 43 N CA 1.018 54.141 53.050 0.121 0.000 0.897 43 N CB 1.029 39.568 38.487 0.087 0.000 1.092 43 N HN 0.805 nan 8.380 nan 0.000 0.516 44 T N -2.950 111.722 114.554 0.196 0.000 2.987 44 T HA 0.226 4.576 4.350 0.000 0.000 0.248 44 T C 0.365 175.012 174.700 -0.087 0.000 0.997 44 T CA 0.481 62.665 62.100 0.139 0.000 1.013 44 T CB 0.466 69.492 68.868 0.263 0.000 1.077 44 T HN -0.026 nan 8.240 nan 0.000 0.483 45 H N 0.621 119.702 119.070 0.018 0.000 2.907 45 H HA 0.864 5.420 4.556 0.000 0.000 0.361 45 H C -0.949 174.422 175.328 0.071 0.000 1.194 45 H CA -0.662 55.394 56.048 0.012 0.000 1.152 45 H CB 1.861 31.615 29.762 -0.013 0.000 1.867 45 H HN 0.459 nan 8.280 nan 0.000 0.561 46 A N 1.005 123.943 122.820 0.197 0.000 2.408 46 A HA 0.645 4.965 4.320 0.000 0.000 0.295 46 A C -1.422 176.233 177.584 0.117 0.000 1.040 46 A CA -0.551 51.579 52.037 0.154 0.000 0.707 46 A CB 0.946 20.045 19.000 0.165 0.000 1.235 46 A HN 0.371 nan 8.150 nan 0.000 0.418 47 V N 2.659 122.626 119.914 0.090 0.000 2.769 47 V HA 0.585 4.705 4.120 0.000 0.000 0.312 47 V C -0.451 175.668 176.094 0.041 0.000 1.061 47 V CA -0.519 61.806 62.300 0.041 0.000 0.931 47 V CB 1.840 33.674 31.823 0.019 0.000 1.010 47 V HN 0.780 nan 8.190 nan 0.000 0.433 48 L N 3.951 125.179 121.223 0.009 0.000 2.343 48 L HA 0.627 4.967 4.340 0.000 0.000 0.278 48 L C -1.088 175.779 176.870 -0.005 0.000 0.996 48 L CA -0.633 54.225 54.840 0.029 0.000 0.831 48 L CB 2.052 44.150 42.059 0.066 0.000 1.232 48 L HN 0.389 nan 8.230 nan 0.000 0.413 49 V N 2.747 122.664 119.914 0.005 0.000 2.378 49 V HA 0.728 4.848 4.120 0.000 0.000 0.288 49 V C 0.050 176.150 176.094 0.011 0.000 1.016 49 V CA -0.484 61.808 62.300 -0.013 0.000 0.840 49 V CB 1.514 33.323 31.823 -0.022 0.000 0.994 49 V HN 0.798 nan 8.190 nan 0.000 0.431 50 A N 4.952 127.780 122.820 0.012 0.000 2.343 50 A HA 0.823 5.143 4.320 0.000 0.000 0.316 50 A C -1.042 176.560 177.584 0.031 0.000 1.104 50 A CA -0.640 51.415 52.037 0.031 0.000 0.768 50 A CB 1.414 20.441 19.000 0.044 0.000 1.213 50 A HN 0.810 nan 8.150 nan 0.000 0.456 51 L N 2.538 123.785 121.223 0.041 0.000 2.283 51 L HA 0.357 4.697 4.340 0.000 0.000 0.287 51 L C 0.106 177.028 176.870 0.088 0.000 1.073 51 L CA 0.219 55.091 54.840 0.052 0.000 0.822 51 L CB 0.044 42.133 42.059 0.050 0.000 1.186 51 L HN 0.634 nan 8.230 nan 0.000 0.436 52 K N 5.212 125.685 120.400 0.122 0.000 2.218 52 K HA 0.371 4.691 4.320 0.000 0.000 0.276 52 K C -0.343 176.436 176.600 0.297 0.000 1.022 52 K CA -0.546 55.855 56.287 0.189 0.000 0.946 52 K CB 1.222 33.853 32.500 0.218 0.000 1.000 52 K HN 0.541 nan 8.250 nan 0.000 0.468 53 R N 2.531 123.129 120.500 0.162 0.000 2.460 53 R HA 0.145 4.485 4.340 0.000 0.000 0.303 53 R C -0.767 175.423 176.300 -0.185 0.000 0.968 53 R CA -0.682 55.443 56.100 0.042 0.000 0.889 53 R CB 0.774 31.082 30.300 0.013 0.000 1.123 53 R HN 0.803 nan 8.270 nan 0.000 0.455 54 N N 3.324 121.718 118.700 -0.509 0.000 2.361 54 N HA 0.219 4.959 4.740 0.000 0.000 0.302 54 N C -0.156 175.158 175.510 -0.326 0.000 1.074 54 N CA -0.423 52.220 53.050 -0.678 0.000 0.850 54 N CB 1.988 39.599 38.487 -1.459 0.000 1.228 54 N HN 0.564 nan 8.380 nan 0.000 0.491 55 A N 2.383 125.072 122.820 -0.219 0.000 1.823 55 A HA -0.010 4.310 4.320 0.000 0.000 0.214 55 A C 0.216 177.731 177.584 -0.115 0.000 1.225 55 A CA 1.356 53.318 52.037 -0.126 0.000 0.604 55 A CB -0.737 18.212 19.000 -0.085 0.000 0.878 55 A HN 0.796 nan 8.150 nan 0.000 0.450 56 D N -2.621 117.716 120.400 -0.104 0.000 2.588 56 D HA 0.495 5.135 4.640 0.000 0.000 0.268 56 D C 0.287 176.539 176.300 -0.080 0.000 1.176 56 D CA -0.388 53.570 54.000 -0.071 0.000 1.080 56 D CB 0.469 41.243 40.800 -0.042 0.000 1.186 56 D HN 0.136 nan 8.370 nan 0.000 0.619 57 E N -0.683 119.497 120.200 -0.033 0.000 2.474 57 E HA 0.181 4.531 4.350 0.000 0.000 0.195 57 E C 0.349 176.957 176.600 0.014 0.000 1.039 57 E CA 0.247 56.647 56.400 -0.000 0.000 0.881 57 E CB 0.199 29.911 29.700 0.020 0.000 0.970 57 E HN 0.185 nan 8.360 nan 0.000 0.486 58 L N -0.719 120.501 121.223 -0.005 0.000 2.731 58 L HA 0.242 4.582 4.340 0.000 0.000 0.240 58 L C 0.898 177.767 176.870 -0.002 0.000 1.120 58 L CA 0.016 54.859 54.840 0.005 0.000 0.913 58 L CB 0.061 42.121 42.059 0.001 0.000 1.213 58 L HN -0.037 nan 8.230 nan 0.000 0.515 59 S N -1.170 114.511 115.700 -0.031 0.000 2.713 59 S HA 0.677 5.147 4.470 0.000 0.000 0.277 59 S C 0.469 175.048 174.600 -0.035 0.000 1.168 59 S CA -0.073 58.100 58.200 -0.046 0.000 0.994 59 S CB 1.433 64.579 63.200 -0.090 0.000 1.054 59 S HN 0.216 nan 8.310 nan 0.000 0.555 64 Q N 3.457 123.304 119.800 0.078 0.000 3.237 64 Q HA -0.139 4.201 4.340 0.000 0.000 0.397 64 Q C 0.235 176.284 176.000 0.081 0.000 1.085 64 Q CA 0.662 56.503 55.803 0.063 0.000 1.207 64 Q CB 0.672 29.429 28.738 0.032 0.000 1.109 64 Q HN 0.617 nan 8.270 nan 0.000 0.476 65 K N 3.868 124.309 120.400 0.069 0.000 2.448 65 K HA -0.004 4.316 4.320 0.000 0.000 0.278 65 K C -0.333 176.305 176.600 0.062 0.000 1.009 65 K CA 0.233 56.560 56.287 0.066 0.000 0.995 65 K CB 0.765 33.298 32.500 0.056 0.000 0.917 65 K HN 0.509 nan 8.250 nan 0.000 0.481 66 K N 3.272 123.711 120.400 0.065 0.000 2.447 66 K HA 0.235 4.555 4.320 0.000 0.000 0.205 66 K C -0.345 176.297 176.600 0.070 0.000 1.059 66 K CA -0.306 56.020 56.287 0.064 0.000 1.065 66 K CB 0.608 33.147 32.500 0.066 0.000 0.885 66 K HN 0.558 nan 8.250 nan 0.000 0.545 67 I N 2.320 122.936 120.570 0.077 0.000 2.418 67 I HA 0.380 4.550 4.170 0.000 0.000 0.287 67 I C -0.662 175.523 176.117 0.115 0.000 1.008 67 I CA -1.010 60.357 61.300 0.112 0.000 1.104 67 I CB 1.496 39.568 38.000 0.121 0.000 1.264 67 I HN -0.110 nan 8.210 nan 0.000 0.438 68 I N 5.549 126.173 120.570 0.090 0.000 2.569 68 I HA 0.410 4.580 4.170 0.000 0.000 0.296 68 I C 0.059 176.107 176.117 -0.116 0.000 1.028 68 I CA -0.688 60.622 61.300 0.017 0.000 1.082 68 I CB 1.706 39.690 38.000 -0.026 0.000 1.264 68 I HN 0.401 nan 8.210 nan 0.000 0.429 69 K N 3.801 124.108 120.400 -0.155 0.000 2.211 69 K HA 0.412 4.732 4.320 0.000 0.000 0.275 69 K C -0.161 176.234 176.600 -0.342 0.000 1.024 69 K CA -0.426 55.584 56.287 -0.462 0.000 0.887 69 K CB 1.235 33.649 32.500 -0.144 0.000 1.084 69 K HN 0.877 nan 8.250 nan 0.000 0.463 70 C N 2.822 121.858 119.300 -0.441 0.000 2.524 70 C HA 0.225 4.685 4.460 0.000 0.000 0.284 70 C C 0.713 175.582 174.990 -0.202 0.000 1.346 70 C CA 0.058 58.909 59.018 -0.277 0.000 1.739 70 C CB -0.406 27.158 27.740 -0.294 0.000 2.119 70 C HN 0.892 nan 8.230 nan 0.000 0.501 71 D N -1.348 118.912 120.400 -0.233 0.000 2.812 71 D HA 0.174 4.814 4.640 0.000 0.000 0.318 71 D C 0.198 176.483 176.300 -0.025 0.000 1.234 71 D CA -0.345 53.612 54.000 -0.071 0.000 0.989 71 D CB 0.726 41.548 40.800 0.038 0.000 1.442 71 D HN -0.166 nan 8.370 nan 0.000 0.537 72 E N -0.701 119.568 120.200 0.115 0.000 2.347 72 E HA -0.099 4.251 4.350 0.000 0.000 0.196 72 E C 0.890 177.624 176.600 0.222 0.000 1.008 72 E CA 0.867 57.355 56.400 0.147 0.000 0.852 72 E CB -0.227 29.550 29.700 0.128 0.000 0.783 72 E HN 0.552 nan 8.360 nan 0.000 0.505 73 H N -2.824 116.279 119.070 0.056 0.000 2.784 73 H HA 0.515 5.071 4.556 0.000 0.000 0.273 73 H C 0.493 175.863 175.328 0.072 0.000 1.112 73 H CA -0.312 55.797 56.048 0.102 0.000 1.162 73 H CB 0.485 30.303 29.762 0.093 0.000 1.586 73 H HN -0.140 nan 8.280 nan 0.000 0.548 74 M N 0.847 120.192 119.600 -0.425 0.000 2.520 74 M HA 0.565 5.045 4.480 0.000 0.000 0.283 74 M C -1.303 174.495 176.300 -0.837 0.000 1.237 74 M CA -0.510 54.476 55.300 -0.524 0.000 0.885 74 M CB 2.852 35.066 32.600 -0.642 0.000 1.727 74 M HN 0.481 nan 8.290 nan 0.000 0.468 75 G N 2.198 110.524 108.800 -0.790 0.000 2.523 75 G HA2 0.672 4.632 3.960 0.000 0.000 0.291 75 G HA3 0.672 4.632 3.960 0.000 0.000 0.291 75 G C -2.348 172.381 174.900 -0.286 0.000 1.450 75 G CA -0.812 43.622 45.100 -1.109 0.000 0.790 75 G HN 0.933 nan 8.290 nan 0.000 0.496 76 L N -1.650 119.500 121.223 -0.122 0.000 2.479 76 L HA 0.961 5.301 4.340 0.000 0.000 0.255 76 L C -0.488 176.430 176.870 0.079 0.000 1.026 76 L CA -0.988 53.862 54.840 0.017 0.000 0.842 76 L CB 1.848 43.880 42.059 -0.043 0.000 1.444 76 L HN 0.892 nan 8.230 nan 0.000 0.409 77 S N 1.602 117.353 115.700 0.086 0.000 2.537 77 S HA 0.822 5.292 4.470 0.000 0.000 0.301 77 S C -0.551 174.093 174.600 0.074 0.000 1.092 77 S CA -0.753 57.498 58.200 0.084 0.000 1.048 77 S CB 1.785 65.036 63.200 0.085 0.000 1.053 77 S HN 0.801 nan 8.310 nan 0.000 0.501 78 L N -0.533 120.732 121.223 0.071 0.000 2.333 78 L HA 1.050 5.390 4.340 0.000 0.000 0.269 78 L C -0.544 176.369 176.870 0.073 0.000 1.010 78 L CA -1.174 53.711 54.840 0.076 0.000 0.818 78 L CB 1.600 43.700 42.059 0.068 0.000 1.306 78 L HN 0.913 nan 8.230 nan 0.000 0.430 79 A N 1.291 124.158 122.820 0.078 0.000 2.499 79 A HA 0.912 5.232 4.320 0.000 0.000 0.280 79 A C 0.063 177.687 177.584 0.068 0.000 1.135 79 A CA 0.314 52.390 52.037 0.066 0.000 0.744 79 A CB 0.385 19.420 19.000 0.059 0.000 1.213 79 A HN 1.774 nan 8.150 nan 0.000 0.434 80 G N 0.534 109.371 108.800 0.062 0.000 2.295 80 G HA2 0.195 4.155 3.960 0.000 0.000 0.155 80 G HA3 0.195 4.155 3.960 0.000 0.000 0.155 80 G C -1.022 173.915 174.900 0.061 0.000 1.307 80 G CA -0.656 44.481 45.100 0.062 0.000 1.140 80 G HN 0.959 nan 8.290 nan 0.000 0.470 81 L N 2.064 123.330 121.223 0.072 0.000 2.456 81 L HA 0.431 4.771 4.340 0.000 0.000 0.277 81 L C 2.117 179.030 176.870 0.071 0.000 1.124 81 L CA 0.199 55.078 54.840 0.065 0.000 0.880 81 L CB 0.986 43.085 42.059 0.067 0.000 1.192 81 L HN 0.895 nan 8.230 nan 0.000 0.463 82 A N 6.221 129.073 122.820 0.055 0.000 1.892 82 A HA -0.129 4.192 4.320 0.000 0.000 0.218 82 A C -0.256 177.362 177.584 0.056 0.000 1.188 82 A CA 1.605 53.673 52.037 0.052 0.000 0.631 82 A CB -1.377 17.647 19.000 0.039 0.000 0.822 82 A HN 0.635 nan 8.150 nan 0.000 0.447 83 P HA -0.134 nan 4.420 nan 0.000 0.216 83 P C 0.409 177.759 177.300 0.083 0.000 1.153 83 P CA 1.588 64.720 63.100 0.053 0.000 0.858 83 P CB -0.133 31.589 31.700 0.037 0.000 0.789 84 D N -1.058 119.412 120.400 0.116 0.000 2.178 84 D HA -0.072 4.568 4.640 0.000 0.000 0.202 84 D C 1.980 178.380 176.300 0.167 0.000 0.974 84 D CA 1.283 55.411 54.000 0.214 0.000 0.841 84 D CB -0.789 40.184 40.800 0.289 0.000 0.953 84 D HN 0.073 nan 8.370 nan 0.000 0.478 85 A N 0.607 123.491 122.820 0.107 0.000 1.929 85 A HA -0.142 4.178 4.320 0.000 0.000 0.216 85 A C 2.152 179.754 177.584 0.030 0.000 1.176 85 A CA 1.324 53.396 52.037 0.058 0.000 0.628 85 A CB -0.406 18.629 19.000 0.058 0.000 0.816 85 A HN 0.122 nan 8.150 nan 0.000 0.444 86 R N -0.356 120.171 120.500 0.045 0.000 2.073 86 R HA -0.090 4.250 4.340 0.000 0.000 0.234 86 R C 1.914 178.237 176.300 0.038 0.000 1.134 86 R CA 1.787 57.907 56.100 0.033 0.000 0.952 86 R CB -0.454 29.868 30.300 0.037 0.000 0.850 86 R HN 0.258 nan 8.270 nan 0.000 0.433 87 V N 1.402 121.357 119.914 0.069 0.000 2.255 87 V HA -0.269 3.851 4.120 0.000 0.000 0.247 87 V C 2.376 178.502 176.094 0.054 0.000 1.051 87 V CA 1.893 64.248 62.300 0.091 0.000 1.018 87 V CB -0.388 31.542 31.823 0.179 0.000 0.641 87 V HN 0.358 nan 8.190 nan 0.000 0.445 88 L N 0.585 121.797 121.223 -0.018 0.000 2.093 88 L HA -0.136 4.204 4.340 0.000 0.000 0.208 88 L C 2.704 179.529 176.870 -0.076 0.000 1.085 88 L CA 1.748 56.502 54.840 -0.144 0.000 0.755 88 L CB -0.683 41.167 42.059 -0.347 0.000 0.904 88 L HN 0.564 nan 8.230 nan 0.000 0.435 89 S N -0.791 114.872 115.700 -0.062 0.000 2.387 89 S HA -0.199 4.271 4.470 0.000 0.000 0.226 89 S C 1.838 176.409 174.600 -0.049 0.000 1.026 89 S CA 1.173 59.330 58.200 -0.072 0.000 0.972 89 S CB -0.566 62.598 63.200 -0.060 0.000 0.814 89 S HN 0.453 nan 8.310 nan 0.000 0.477 90 N N 0.333 119.030 118.700 -0.006 0.000 2.244 90 N HA -0.159 4.581 4.740 0.000 0.000 0.183 90 N C 1.661 177.181 175.510 0.016 0.000 1.016 90 N CA 1.371 54.423 53.050 0.004 0.000 0.866 90 N CB -0.348 38.156 38.487 0.028 0.000 0.980 90 N HN 0.674 nan 8.380 nan 0.000 0.430 91 Y N 0.949 121.203 120.300 -0.077 0.000 2.200 91 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 91 Y C 2.305 178.148 175.900 -0.094 0.000 1.137 91 Y CA 0.973 59.024 58.100 -0.082 0.000 1.163 91 Y CB -0.340 38.055 38.460 -0.108 0.000 0.988 91 Y HN 0.008 nan 8.280 nan 0.000 0.518 92 L N 1.086 122.213 121.223 -0.159 0.000 2.083 92 L HA -0.143 4.197 4.340 0.000 0.000 0.209 92 L C 2.323 179.062 176.870 -0.218 0.000 1.083 92 L CA 1.611 56.308 54.840 -0.238 0.000 0.752 92 L CB -0.728 41.233 42.059 -0.164 0.000 0.899 92 L HN 0.148 nan 8.230 nan 0.000 0.433 93 R N -1.041 119.365 120.500 -0.157 0.000 2.105 93 R HA -0.180 4.160 4.340 0.000 0.000 0.239 93 R C 2.196 178.431 176.300 -0.109 0.000 1.135 93 R CA 1.814 57.843 56.100 -0.119 0.000 0.967 93 R CB -0.280 29.971 30.300 -0.083 0.000 0.861 93 R HN 0.585 nan 8.270 nan 0.000 0.442 94 Q N -0.199 119.512 119.800 -0.148 0.000 2.083 94 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 94 Q C 2.157 178.078 176.000 -0.132 0.000 0.969 94 Q CA 0.850 56.579 55.803 -0.123 0.000 0.838 94 Q CB 0.053 28.704 28.738 -0.145 0.000 0.900 94 Q HN 0.275 nan 8.270 nan 0.000 0.436 95 Q N 0.209 119.835 119.800 -0.290 0.000 2.084 95 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 95 Q C 2.270 178.239 176.000 -0.053 0.000 0.978 95 Q CA 1.032 56.703 55.803 -0.220 0.000 0.844 95 Q CB -0.667 27.845 28.738 -0.377 0.000 0.898 95 Q HN 0.419 nan 8.270 nan 0.000 0.426 96 C N 1.056 120.312 119.300 -0.074 0.000 2.425 96 C HA -0.108 4.352 4.460 0.000 0.000 0.277 96 C C 2.528 177.544 174.990 0.044 0.000 1.280 96 C CA 0.775 59.795 59.018 0.004 0.000 1.744 96 C CB -1.251 26.475 27.740 -0.025 0.000 1.989 96 C HN 0.607 nan 8.230 nan 0.000 0.491 97 N N -1.167 117.548 118.700 0.025 0.000 2.216 97 N HA -0.154 4.586 4.740 0.000 0.000 0.183 97 N C 1.784 177.340 175.510 0.078 0.000 1.017 97 N CA 0.884 53.957 53.050 0.039 0.000 0.861 97 N CB -0.199 38.299 38.487 0.018 0.000 0.986 97 N HN 0.667 nan 8.380 nan 0.000 0.428 98 Y N 1.180 121.467 120.300 -0.022 0.000 2.242 98 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 98 Y C 2.796 178.737 175.900 0.067 0.000 1.137 98 Y CA 1.495 59.598 58.100 0.005 0.000 1.181 98 Y CB -0.500 37.959 38.460 -0.002 0.000 0.989 98 Y HN -0.020 nan 8.280 nan 0.000 0.527 99 S N -0.976 114.865 115.700 0.235 0.000 2.368 99 S HA -0.192 4.278 4.470 0.000 0.000 0.225 99 S C 2.187 176.858 174.600 0.118 0.000 1.030 99 S CA 1.744 60.075 58.200 0.217 0.000 0.999 99 S CB -0.523 62.761 63.200 0.141 0.000 0.844 99 S HN 0.593 nan 8.310 nan 0.000 0.459 100 S N 1.487 117.214 115.700 0.045 0.000 2.357 100 S HA 0.082 4.552 4.470 0.000 0.000 0.221 100 S C 1.831 176.405 174.600 -0.044 0.000 1.031 100 S CA 1.176 59.379 58.200 0.005 0.000 0.982 100 S CB -0.492 62.707 63.200 -0.001 0.000 0.853 100 S HN 0.431 nan 8.310 nan 0.000 0.458 101 L N 1.009 122.176 121.223 -0.092 0.000 1.994 101 L HA -0.071 4.269 4.340 0.000 0.000 0.208 101 L C 2.330 179.047 176.870 -0.256 0.000 1.071 101 L CA 1.043 55.790 54.840 -0.155 0.000 0.745 101 L CB -0.623 41.340 42.059 -0.161 0.000 0.892 101 L HN 0.195 nan 8.230 nan 0.000 0.431 102 V N -1.636 118.020 119.914 -0.429 0.000 2.649 102 V HA -0.144 3.976 4.120 0.000 0.000 0.248 102 V C 1.480 177.163 176.094 -0.686 0.000 1.054 102 V CA 1.500 63.406 62.300 -0.657 0.000 1.073 102 V CB -0.223 30.952 31.823 -1.080 0.000 0.699 102 V HN 0.290 nan 8.190 nan 0.000 0.463 103 F N -0.904 118.949 119.950 -0.162 0.000 2.706 103 F HA 0.344 4.871 4.527 0.000 0.000 0.313 103 F C 1.182 176.937 175.800 -0.074 0.000 1.096 103 F CA 0.075 58.020 58.000 -0.093 0.000 1.219 103 F CB -0.260 38.703 39.000 -0.062 0.000 1.051 103 F HN 0.134 nan 8.300 nan 0.000 0.568 104 N N 1.901 120.633 118.700 0.053 0.000 2.721 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C 0.014 175.543 175.510 0.031 0.000 1.072 104 N CA 0.118 53.179 53.050 0.017 0.000 0.710 104 N CB -0.313 38.174 38.487 0.000 0.000 0.993 104 N HN 0.391 nan 8.380 nan 0.000 0.547 105 R N 1.076 121.606 120.500 0.050 0.000 2.628 105 R HA 0.303 4.643 4.340 0.000 0.000 0.288 105 R C -1.020 175.259 176.300 -0.034 0.000 0.980 105 R CA -0.722 55.382 56.100 0.006 0.000 0.891 105 R CB 1.063 31.376 30.300 0.020 0.000 1.188 105 R HN 0.051 nan 8.270 nan 0.000 0.450 106 K N 3.085 123.416 120.400 -0.115 0.000 2.298 106 K HA 0.108 4.428 4.320 0.000 0.000 0.280 106 K C -0.232 176.296 176.600 -0.119 0.000 1.032 106 K CA -0.510 55.639 56.287 -0.230 0.000 0.958 106 K CB 0.754 32.919 32.500 -0.559 0.000 0.978 106 K HN 0.324 nan 8.250 nan 0.000 0.472 107 L N 3.203 124.441 121.223 0.026 0.000 2.462 107 L HA 0.085 4.426 4.340 0.000 0.000 0.272 107 L C -0.248 176.693 176.870 0.119 0.000 1.166 107 L CA 0.488 55.371 54.840 0.072 0.000 0.880 107 L CB 0.242 42.350 42.059 0.081 0.000 1.142 107 L HN 0.735 nan 8.230 nan 0.000 0.473 108 A N 4.874 127.698 122.820 0.006 0.000 2.520 108 A HA 0.232 4.552 4.320 0.000 0.000 0.245 108 A C 1.359 178.883 177.584 -0.100 0.000 1.072 108 A CA 0.066 52.075 52.037 -0.048 0.000 0.761 108 A CB 0.161 19.107 19.000 -0.091 0.000 1.004 108 A HN 0.811 nan 8.150 nan 0.000 0.499 109 V N 2.603 122.417 119.914 -0.166 0.000 2.324 109 V HA -0.306 3.814 4.120 0.000 0.000 0.250 109 V C 2.455 178.386 176.094 -0.272 0.000 1.060 109 V CA 2.607 64.774 62.300 -0.222 0.000 1.042 109 V CB -1.018 30.645 31.823 -0.266 0.000 0.650 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.335 120.323 120.200 -0.354 0.000 2.110 110 E HA -0.293 4.057 4.350 0.000 0.000 0.193 110 E C 2.349 178.697 176.600 -0.421 0.000 0.988 110 E CA 1.590 57.770 56.400 -0.366 0.000 0.804 110 E CB -0.124 29.399 29.700 -0.295 0.000 0.745 110 E HN 0.533 nan 8.360 nan 0.000 0.458 111 R N -0.197 120.185 120.500 -0.196 0.000 2.148 111 R HA 0.003 4.344 4.340 0.000 0.000 0.223 111 R C 2.063 178.331 176.300 -0.053 0.000 1.088 111 R CA 1.160 57.239 56.100 -0.034 0.000 0.985 111 R CB -0.190 30.116 30.300 0.009 0.000 0.880 111 R HN 0.217 nan 8.270 nan 0.000 0.451 112 A N -0.273 122.481 122.820 -0.110 0.000 2.014 112 A HA 0.042 4.362 4.320 0.000 0.000 0.218 112 A C 2.203 179.724 177.584 -0.105 0.000 1.163 112 A CA 1.297 53.274 52.037 -0.100 0.000 0.652 112 A CB -0.848 18.075 19.000 -0.129 0.000 0.808 112 A HN 0.527 nan 8.150 nan 0.000 0.449 113 G N -1.192 107.507 108.800 -0.167 0.000 2.402 113 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 113 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 113 G C 1.461 176.326 174.900 -0.059 0.000 1.162 113 G CA 0.988 46.004 45.100 -0.141 0.000 0.777 113 G HN 0.606 nan 8.290 nan 0.000 0.539 114 H N 0.582 119.644 119.070 -0.012 0.000 2.352 114 H HA 0.017 4.573 4.556 0.000 0.000 0.299 114 H C 2.711 178.047 175.328 0.013 0.000 1.097 114 H CA 0.993 57.042 56.048 0.000 0.000 1.311 114 H CB -0.427 29.328 29.762 -0.013 0.000 1.377 114 H HN 0.273 nan 8.280 nan 0.000 0.504 115 L N -0.010 121.296 121.223 0.138 0.000 2.056 115 L HA -0.155 4.185 4.340 0.000 0.000 0.207 115 L C 2.692 179.629 176.870 0.112 0.000 1.078 115 L CA 0.746 55.673 54.840 0.145 0.000 0.749 115 L CB -0.486 41.662 42.059 0.149 0.000 0.901 115 L HN 0.156 nan 8.230 nan 0.000 0.433 116 L N -0.766 120.467 121.223 0.017 0.000 2.046 116 L HA -0.291 4.049 4.340 0.000 0.000 0.208 116 L C 2.962 179.815 176.870 -0.029 0.000 1.077 116 L CA 1.302 56.044 54.840 -0.164 0.000 0.747 116 L CB -0.640 41.169 42.059 -0.417 0.000 0.896 116 L HN 0.516 nan 8.230 nan 0.000 0.432 117 C N 0.588 119.951 119.300 0.106 0.000 2.413 117 C HA -0.217 4.243 4.460 0.000 0.000 0.276 117 C C 2.450 177.498 174.990 0.096 0.000 1.236 117 C CA 1.467 60.587 59.018 0.170 0.000 1.735 117 C CB -0.743 27.091 27.740 0.156 0.000 2.031 117 C HN 0.536 nan 8.230 nan 0.000 0.474 118 D N 0.146 120.581 120.400 0.059 0.000 2.178 118 D HA -0.122 4.518 4.640 0.000 0.000 0.201 118 D C 2.239 178.527 176.300 -0.021 0.000 0.980 118 D CA 1.152 55.167 54.000 0.025 0.000 0.842 118 D CB -0.501 40.314 40.800 0.026 0.000 0.948 118 D HN 0.656 nan 8.370 nan 0.000 0.472 119 K N 0.524 120.866 120.400 -0.097 0.000 2.057 119 K HA -0.039 4.281 4.320 0.000 0.000 0.206 119 K C 2.021 178.587 176.600 -0.057 0.000 1.050 119 K CA 1.038 57.201 56.287 -0.208 0.000 0.935 119 K CB 0.022 32.196 32.500 -0.544 0.000 0.715 119 K HN 0.005 nan 8.250 nan 0.000 0.439 120 A N 1.312 124.123 122.820 -0.015 0.000 1.902 120 A HA -0.216 4.104 4.320 0.000 0.000 0.217 120 A C 2.122 179.798 177.584 0.153 0.000 1.181 120 A CA 1.434 53.563 52.037 0.153 0.000 0.623 120 A CB -0.639 18.535 19.000 0.289 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.443 121 Q N 0.362 120.213 119.800 0.086 0.000 2.135 121 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 121 Q C 1.819 177.841 176.000 0.037 0.000 0.981 121 Q CA 2.056 57.889 55.803 0.052 0.000 0.856 121 Q CB -0.250 28.510 28.738 0.036 0.000 0.902 121 Q HN 0.734 nan 8.270 nan 0.000 0.425 122 K N 0.168 120.590 120.400 0.035 0.000 2.211 122 K HA -0.076 4.244 4.320 0.000 0.000 0.204 122 K C 1.480 178.091 176.600 0.018 0.000 1.047 122 K CA 1.170 57.468 56.287 0.019 0.000 0.935 122 K CB -0.088 32.417 32.500 0.007 0.000 0.728 122 K HN 0.322 nan 8.250 nan 0.000 0.452 123 N N 0.611 119.341 118.700 0.050 0.000 2.370 123 N HA -0.042 4.698 4.740 0.000 0.000 0.198 123 N C 0.567 176.066 175.510 -0.018 0.000 1.156 123 N CA 0.876 53.931 53.050 0.008 0.000 0.839 123 N CB 0.514 39.010 38.487 0.015 0.000 0.989 123 N HN 0.262 nan 8.380 nan 0.000 0.468 124 T N -3.641 110.904 114.554 -0.016 0.000 3.170 124 T HA 0.149 4.499 4.350 0.000 0.000 0.288 124 T C 0.920 175.570 174.700 -0.085 0.000 0.992 124 T CA -0.338 61.729 62.100 -0.055 0.000 0.909 124 T CB 0.627 69.466 68.868 -0.049 0.000 1.133 124 T HN -0.012 nan 8.240 nan 0.000 0.530 125 Q N 0.188 119.955 119.800 -0.055 0.000 2.126 125 Q HA 0.409 4.749 4.340 0.000 0.000 0.233 125 Q C -0.506 175.480 176.000 -0.023 0.000 0.788 125 Q CA -0.112 55.658 55.803 -0.055 0.000 0.968 125 Q CB 1.127 29.848 28.738 -0.029 0.000 1.163 125 Q HN 0.382 nan 8.270 nan 0.000 0.471 126 S N 0.043 115.737 115.700 -0.011 0.000 2.532 126 S HA 0.334 4.804 4.470 0.000 0.000 0.301 126 S C -1.282 173.349 174.600 0.052 0.000 1.083 126 S CA -0.571 57.644 58.200 0.026 0.000 1.025 126 S CB 0.981 64.190 63.200 0.015 0.000 1.056 126 S HN 0.282 nan 8.310 nan 0.000 0.494 127 Y N 1.679 121.952 120.300 -0.045 0.000 2.397 127 Y HA 0.425 4.975 4.550 0.000 0.000 0.335 127 Y C 1.371 177.246 175.900 -0.042 0.000 1.213 127 Y CA 1.501 59.575 58.100 -0.044 0.000 1.391 127 Y CB 0.214 38.654 38.460 -0.034 0.000 1.293 127 Y HN 0.929 nan 8.280 nan 0.000 0.557 128 G N 2.448 110.801 108.800 -0.745 0.000 2.363 128 G HA2 -0.257 3.703 3.960 0.000 0.000 0.238 128 G HA3 -0.257 3.703 3.960 0.000 0.000 0.238 128 G C 0.551 175.279 174.900 -0.287 0.000 1.062 128 G CA 0.142 44.919 45.100 -0.538 0.000 0.629 128 G HN 1.272 nan 8.290 nan 0.000 0.514 129 G N -0.067 108.612 108.800 -0.202 0.000 2.522 129 G HA2 0.739 4.699 3.960 0.000 0.000 0.304 129 G HA3 0.739 4.699 3.960 0.000 0.000 0.304 129 G C -0.003 174.799 174.900 -0.164 0.000 1.210 129 G CA 0.076 45.077 45.100 -0.165 0.000 0.960 129 G HN 1.161 nan 8.290 nan 0.000 0.497 130 R N -0.492 119.904 120.500 -0.173 0.000 2.795 130 R HA 0.626 4.966 4.340 0.000 0.000 0.275 130 R C -3.064 173.131 176.300 -0.176 0.000 0.981 130 R CA -1.621 54.388 56.100 -0.151 0.000 0.917 130 R CB 1.491 31.709 30.300 -0.136 0.000 1.202 130 R HN 0.245 nan 8.270 nan 0.000 0.469 131 P HA 0.080 nan 4.420 nan 0.000 0.273 131 P C -1.146 176.110 177.300 -0.073 0.000 1.250 131 P CA -0.267 62.806 63.100 -0.046 0.000 0.793 131 P CB 0.227 31.928 31.700 0.001 0.000 1.011 132 Y N -0.687 119.631 120.300 0.030 0.000 2.304 132 Y HA 0.437 4.987 4.550 0.000 0.000 0.327 132 Y C 1.664 177.594 175.900 0.049 0.000 1.209 132 Y CA 0.472 58.606 58.100 0.058 0.000 1.299 132 Y CB 0.352 38.890 38.460 0.130 0.000 1.249 132 Y HN 0.365 nan 8.280 nan 0.000 0.519 133 G N 1.664 110.575 108.800 0.186 0.000 4.873 133 G HA2 0.462 4.422 3.960 0.000 0.000 0.314 133 G HA3 0.462 4.422 3.960 0.000 0.000 0.314 133 G C -1.533 173.445 174.900 0.129 0.000 1.426 133 G CA -0.220 44.953 45.100 0.121 0.000 1.136 133 G HN 0.506 nan 8.290 nan 0.000 0.589 134 V N -0.050 119.962 119.914 0.163 0.000 3.000 134 V HA 0.833 4.953 4.120 0.000 0.000 0.300 134 V C -0.150 176.040 176.094 0.161 0.000 1.251 134 V CA -0.186 62.206 62.300 0.152 0.000 0.972 134 V CB 2.085 34.012 31.823 0.173 0.000 1.065 134 V HN 0.556 nan 8.190 nan 0.000 0.431 135 G N 4.829 113.700 108.800 0.118 0.000 2.389 135 G HA2 0.750 4.710 3.960 0.000 0.000 0.328 135 G HA3 0.750 4.710 3.960 0.000 0.000 0.328 135 G C -1.455 173.561 174.900 0.194 0.000 1.133 135 G CA -0.665 44.499 45.100 0.106 0.000 0.891 135 G HN 0.837 nan 8.290 nan 0.000 0.485 136 L N 0.894 122.286 121.223 0.281 0.000 2.431 136 L HA 0.495 4.835 4.340 0.000 0.000 0.266 136 L C -0.658 176.310 176.870 0.163 0.000 0.978 136 L CA -0.709 54.260 54.840 0.216 0.000 0.822 136 L CB 2.472 44.651 42.059 0.200 0.000 1.310 136 L HN 0.225 nan 8.230 nan 0.000 0.409 137 L N 4.363 125.649 121.223 0.105 0.000 2.319 137 L HA 0.585 4.925 4.340 0.000 0.000 0.281 137 L C -0.742 176.170 176.870 0.070 0.000 1.005 137 L CA -0.373 54.520 54.840 0.088 0.000 0.828 137 L CB 1.747 43.856 42.059 0.083 0.000 1.227 137 L HN 0.474 nan 8.230 nan 0.000 0.415 138 I N 5.255 125.856 120.570 0.052 0.000 2.378 138 I HA 0.436 4.606 4.170 0.000 0.000 0.291 138 I C -0.190 175.958 176.117 0.051 0.000 0.992 138 I CA -0.742 60.570 61.300 0.020 0.000 1.154 138 I CB 1.798 39.774 38.000 -0.040 0.000 1.315 138 I HN 0.387 nan 8.210 nan 0.000 0.448 139 I N 2.548 123.170 120.570 0.086 0.000 2.693 139 I HA 1.008 5.179 4.170 0.000 0.000 0.303 139 I C -0.133 176.060 176.117 0.126 0.000 1.025 139 I CA -0.853 60.529 61.300 0.137 0.000 1.086 139 I CB 1.255 39.368 38.000 0.189 0.000 1.268 139 I HN 0.654 nan 8.210 nan 0.000 0.440 140 G N 2.969 111.869 108.800 0.166 0.000 2.547 140 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 140 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 140 G C -2.722 172.357 174.900 0.297 0.000 1.471 140 G CA -0.582 44.614 45.100 0.160 0.000 0.798 140 G HN 0.725 nan 8.290 nan 0.000 0.504 141 Y N 1.923 122.330 120.300 0.179 0.000 2.326 141 Y HA 0.537 5.087 4.550 0.000 0.000 0.329 141 Y C -0.465 175.581 175.900 0.243 0.000 0.973 141 Y CA -0.749 57.454 58.100 0.173 0.000 1.162 141 Y CB 1.481 39.989 38.460 0.080 0.000 1.147 141 Y HN 0.868 nan 8.280 nan 0.000 0.456 142 D N 2.159 122.509 120.400 -0.083 0.000 2.808 142 D HA 0.263 4.903 4.640 0.000 0.000 0.249 142 D C 0.219 176.404 176.300 -0.192 0.000 1.151 142 D CA -0.568 53.410 54.000 -0.036 0.000 1.089 142 D CB 0.663 41.492 40.800 0.049 0.000 1.295 142 D HN 0.319 nan 8.370 nan 0.000 0.631 143 K N -0.896 119.443 120.400 -0.101 0.000 2.574 143 K HA 0.026 4.346 4.320 0.000 0.000 0.193 143 K C 0.646 177.197 176.600 -0.082 0.000 1.035 143 K CA 0.894 57.127 56.287 -0.091 0.000 0.982 143 K CB -0.133 32.331 32.500 -0.059 0.000 0.795 143 K HN 0.444 nan 8.250 nan 0.000 0.491 144 S N -1.069 114.598 115.700 -0.054 0.000 2.843 144 S HA 0.356 4.826 4.470 0.000 0.000 0.249 144 S C 0.493 175.031 174.600 -0.103 0.000 1.047 144 S CA -0.110 58.087 58.200 -0.005 0.000 1.042 144 S CB 0.747 64.006 63.200 0.099 0.000 0.936 144 S HN 0.386 nan 8.310 nan 0.000 0.531 145 G N 1.271 109.846 108.800 -0.375 0.000 2.512 145 G HA2 0.285 4.245 3.960 0.000 0.000 0.210 145 G HA3 0.285 4.245 3.960 0.000 0.000 0.210 145 G C -0.043 174.469 174.900 -0.647 0.000 1.295 145 G CA -0.402 44.350 45.100 -0.580 0.000 0.934 145 G HN 1.448 nan 8.290 nan 0.000 0.554 146 A N 0.163 122.830 122.820 -0.256 0.000 2.322 146 A HA 0.769 5.089 4.320 0.000 0.000 0.269 146 A C 0.026 177.351 177.584 -0.432 0.000 1.094 146 A CA 0.110 52.132 52.037 -0.026 0.000 0.807 146 A CB 0.468 19.570 19.000 0.170 0.000 1.047 146 A HN 1.127 nan 8.150 nan 0.000 0.487 147 H N 0.226 119.349 119.070 0.088 0.000 2.996 147 H HA 0.544 5.100 4.556 0.000 0.000 0.368 147 H C -1.786 173.570 175.328 0.047 0.000 1.185 147 H CA -0.560 55.510 56.048 0.037 0.000 1.160 147 H CB 1.757 31.515 29.762 -0.007 0.000 1.820 147 H HN 0.574 nan 8.280 nan 0.000 0.547 148 L N 2.863 124.174 121.223 0.148 0.000 2.436 148 L HA 0.492 4.832 4.340 0.000 0.000 0.268 148 L C -1.939 174.968 176.870 0.061 0.000 0.974 148 L CA -0.560 54.340 54.840 0.099 0.000 0.826 148 L CB 1.521 43.634 42.059 0.090 0.000 1.291 148 L HN 0.352 nan 8.230 nan 0.000 0.406 149 L N 3.676 124.929 121.223 0.051 0.000 2.370 149 L HA 0.622 4.962 4.340 0.000 0.000 0.266 149 L C -0.568 176.336 176.870 0.056 0.000 1.002 149 L CA -0.261 54.599 54.840 0.032 0.000 0.818 149 L CB 2.039 44.100 42.059 0.005 0.000 1.325 149 L HN 0.700 nan 8.230 nan 0.000 0.418 150 E N 1.885 122.120 120.200 0.058 0.000 2.199 150 E HA 0.340 4.690 4.350 0.000 0.000 0.265 150 E C -1.849 174.818 176.600 0.113 0.000 0.882 150 E CA -0.598 55.848 56.400 0.076 0.000 0.759 150 E CB 1.442 31.168 29.700 0.042 0.000 1.148 150 E HN 0.387 nan 8.360 nan 0.000 0.412 151 F N 4.204 124.146 119.950 -0.013 0.000 2.427 151 F HA 0.380 4.907 4.527 0.000 0.000 0.346 151 F C -0.898 174.896 175.800 -0.010 0.000 1.120 151 F CA -0.495 57.493 58.000 -0.022 0.000 1.033 151 F CB 1.213 40.190 39.000 -0.038 0.000 1.126 151 F HN 0.304 nan 8.300 nan 0.000 0.462 152 Q N 7.367 126.629 119.800 -0.897 0.000 2.337 152 Q HA 0.312 4.652 4.340 0.000 0.000 0.266 152 Q C -2.110 173.265 176.000 -1.041 0.000 1.023 152 Q CA -2.228 53.122 55.803 -0.754 0.000 0.829 152 Q CB 1.833 30.374 28.738 -0.327 0.000 1.306 152 Q HN 0.422 nan 8.270 nan 0.000 0.449 153 P HA -0.206 nan 4.420 nan 0.000 0.221 153 P C 1.080 178.292 177.300 -0.147 0.000 1.141 153 P CA 1.566 64.490 63.100 -0.293 0.000 0.794 153 P CB 0.321 31.988 31.700 -0.054 0.000 0.764 154 S N -2.303 113.288 115.700 -0.183 0.000 2.447 154 S HA 0.082 4.552 4.470 0.000 0.000 0.233 154 S C 1.764 176.324 174.600 -0.067 0.000 1.006 154 S CA 0.960 59.103 58.200 -0.094 0.000 0.957 154 S CB -1.109 62.037 63.200 -0.090 0.000 0.773 154 S HN 0.298 nan 8.310 nan 0.000 0.507 155 G N 0.970 109.696 108.800 -0.123 0.000 2.184 155 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 155 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 155 G C -0.321 174.586 174.900 0.010 0.000 0.995 155 G CA -0.300 44.807 45.100 0.011 0.000 0.651 155 G HN 0.470 nan 8.290 nan 0.000 0.511 156 N N 0.772 119.424 118.700 -0.080 0.000 2.430 156 N HA 0.439 5.179 4.740 0.000 0.000 0.265 156 N C -0.315 175.183 175.510 -0.020 0.000 1.100 156 N CA 0.273 53.301 53.050 -0.036 0.000 0.961 156 N CB 1.996 40.451 38.487 -0.054 0.000 1.075 156 N HN 0.133 nan 8.380 nan 0.000 0.478 157 V N 2.366 122.312 119.914 0.053 0.000 2.487 157 V HA 0.408 4.528 4.120 0.000 0.000 0.298 157 V C 0.152 176.263 176.094 0.029 0.000 1.028 157 V CA -0.508 61.839 62.300 0.079 0.000 0.860 157 V CB 1.877 33.774 31.823 0.123 0.000 0.991 157 V HN 0.554 nan 8.190 nan 0.000 0.427 158 T N 3.728 118.291 114.554 0.016 0.000 2.876 158 T HA 0.421 4.771 4.350 0.000 0.000 0.289 158 T C -0.620 174.071 174.700 -0.015 0.000 1.014 158 T CA -0.522 61.575 62.100 -0.005 0.000 0.986 158 T CB 2.083 70.947 68.868 -0.006 0.000 1.021 158 T HN 0.777 nan 8.240 nan 0.000 0.458 159 E N 2.947 123.125 120.200 -0.037 0.000 2.174 159 E HA 0.583 4.934 4.350 0.000 0.000 0.282 159 E C -1.012 175.531 176.600 -0.096 0.000 0.992 159 E CA -0.451 55.920 56.400 -0.049 0.000 0.803 159 E CB 0.488 30.160 29.700 -0.048 0.000 1.090 159 E HN 0.448 nan 8.360 nan 0.000 0.396 160 L N 3.054 124.223 121.223 -0.089 0.000 2.250 160 L HA 0.357 4.697 4.340 0.000 0.000 0.252 160 L C -0.093 176.693 176.870 -0.140 0.000 1.054 160 L CA -0.978 53.781 54.840 -0.134 0.000 0.856 160 L CB 0.612 42.659 42.059 -0.019 0.000 1.443 160 L HN 0.591 nan 8.230 nan 0.000 0.427 161 Y N -0.202 120.118 120.300 0.032 0.000 2.436 161 Y HA 0.418 4.968 4.550 0.000 0.000 0.288 161 Y C 1.108 177.029 175.900 0.035 0.000 1.112 161 Y CA 0.263 58.380 58.100 0.028 0.000 1.220 161 Y CB 0.522 38.991 38.460 0.015 0.000 1.073 161 Y HN 0.570 nan 8.280 nan 0.000 0.552 162 G N -1.782 107.130 108.800 0.187 0.000 2.601 162 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 162 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 162 G C -1.305 173.656 174.900 0.100 0.000 1.456 162 G CA -0.097 45.081 45.100 0.130 0.000 0.804 162 G HN -0.070 nan 8.290 nan 0.000 0.499 163 T N -1.889 112.719 114.554 0.090 0.000 2.669 163 T HA 0.764 5.114 4.350 0.000 0.000 0.305 163 T C -1.683 173.063 174.700 0.076 0.000 1.838 163 T CA 0.740 62.886 62.100 0.077 0.000 0.978 163 T CB 0.897 69.802 68.868 0.061 0.000 1.851 163 T HN 2.423 nan 8.240 nan 0.000 0.503 164 A N 1.255 124.115 122.820 0.066 0.000 2.594 164 A HA 0.882 5.202 4.320 0.000 0.000 0.295 164 A C -1.312 176.302 177.584 0.051 0.000 1.071 164 A CA -0.638 51.436 52.037 0.062 0.000 0.685 164 A CB 1.090 20.129 19.000 0.065 0.000 1.285 164 A HN 1.459 nan 8.150 nan 0.000 0.405 165 I N -1.444 119.155 120.570 0.049 0.000 2.865 165 I HA 0.964 5.134 4.170 0.000 0.000 0.302 165 I C 0.249 176.391 176.117 0.042 0.000 1.140 165 I CA -0.291 61.034 61.300 0.042 0.000 1.021 165 I CB 2.151 40.176 38.000 0.042 0.000 1.233 165 I HN 2.034 nan 8.210 nan 0.000 0.427 166 G N 2.409 111.231 108.800 0.037 0.000 2.362 166 G HA2 0.378 4.338 3.960 0.000 0.000 0.517 166 G HA3 0.378 4.338 3.960 0.000 0.000 0.517 166 G C -0.672 174.248 174.900 0.032 0.000 1.256 166 G CA -0.411 44.710 45.100 0.036 0.000 1.027 166 G HN 1.486 nan 8.290 nan 0.000 0.491 167 A N -0.213 122.625 122.820 0.030 0.000 2.488 167 A HA 0.638 4.958 4.320 0.000 0.000 0.249 167 A C 1.493 179.093 177.584 0.027 0.000 1.083 167 A CA 1.447 53.500 52.037 0.026 0.000 0.768 167 A CB -0.374 18.640 19.000 0.024 0.000 1.017 167 A HN 1.948 nan 8.150 nan 0.000 0.496 168 R N 0.853 121.368 120.500 0.026 0.000 4.016 168 R HA -0.247 4.093 4.340 0.000 0.000 0.385 168 R C 1.524 177.842 176.300 0.030 0.000 1.158 168 R CA 1.159 57.274 56.100 0.026 0.000 1.117 168 R CB -2.632 27.681 30.300 0.022 0.000 1.635 168 R HN 1.120 nan 8.270 nan 0.000 0.560 169 S N 0.212 115.932 115.700 0.033 0.000 2.440 169 S HA -0.301 4.169 4.470 0.000 0.000 0.240 169 S C 1.726 176.354 174.600 0.045 0.000 1.014 169 S CA 1.527 59.751 58.200 0.039 0.000 0.980 169 S CB -0.052 63.171 63.200 0.040 0.000 0.775 169 S HN 0.421 nan 8.310 nan 0.000 0.499 170 Q N 2.099 121.924 119.800 0.041 0.000 2.226 170 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 170 Q C 1.950 177.983 176.000 0.054 0.000 0.975 170 Q CA 1.633 57.463 55.803 0.045 0.000 0.866 170 Q CB -1.265 27.495 28.738 0.037 0.000 0.915 170 Q HN 0.619 nan 8.270 nan 0.000 0.440 171 G N 0.074 108.903 108.800 0.049 0.000 2.524 171 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 171 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 171 G C 1.477 176.430 174.900 0.087 0.000 1.239 171 G CA 1.339 46.472 45.100 0.055 0.000 0.798 171 G HN 0.535 nan 8.290 nan 0.000 0.557 172 A N 0.693 123.559 122.820 0.077 0.000 1.892 172 A HA -0.151 4.169 4.320 0.000 0.000 0.218 172 A C 2.248 179.935 177.584 0.173 0.000 1.188 172 A CA 2.461 54.571 52.037 0.122 0.000 0.631 172 A CB -0.565 18.484 19.000 0.082 0.000 0.822 172 A HN 0.435 nan 8.150 nan 0.000 0.447 173 K N -1.088 119.380 120.400 0.113 0.000 2.103 173 K HA -0.151 4.169 4.320 0.000 0.000 0.207 173 K C 1.999 178.655 176.600 0.092 0.000 1.048 173 K CA 1.935 58.280 56.287 0.096 0.000 0.930 173 K CB -0.275 32.266 32.500 0.069 0.000 0.716 173 K HN 0.544 nan 8.250 nan 0.000 0.444 174 T N -0.171 114.442 114.554 0.099 0.000 2.770 174 T HA -0.170 4.180 4.350 0.000 0.000 0.263 174 T C 1.432 176.186 174.700 0.090 0.000 1.039 174 T CA 1.343 63.492 62.100 0.081 0.000 1.142 174 T CB -0.559 68.356 68.868 0.079 0.000 0.868 174 T HN 0.364 nan 8.240 nan 0.000 0.435 175 Y N 2.118 122.431 120.300 0.021 0.000 2.114 175 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 175 Y C 1.974 177.886 175.900 0.020 0.000 1.165 175 Y CA 1.236 59.347 58.100 0.019 0.000 1.148 175 Y CB -0.668 37.804 38.460 0.019 0.000 0.972 175 Y HN 0.121 nan 8.280 nan 0.000 0.504 176 L N 0.137 121.329 121.223 -0.051 0.000 2.027 176 L HA -0.203 4.137 4.340 0.000 0.000 0.206 176 L C 2.514 179.313 176.870 -0.118 0.000 1.074 176 L CA 1.900 56.663 54.840 -0.128 0.000 0.745 176 L CB -0.630 41.463 42.059 0.057 0.000 0.898 176 L HN 0.268 nan 8.230 nan 0.000 0.433 177 E N -0.400 119.777 120.200 -0.040 0.000 2.463 177 E HA -0.214 4.136 4.350 0.000 0.000 0.201 177 E C 2.216 178.780 176.600 -0.061 0.000 1.045 177 E CA 0.461 56.848 56.400 -0.022 0.000 0.872 177 E CB 0.242 29.950 29.700 0.012 0.000 0.797 177 E HN 0.182 nan 8.360 nan 0.000 0.538 178 R N -0.655 119.772 120.500 -0.122 0.000 2.102 178 R HA 0.069 4.409 4.340 0.000 0.000 0.208 178 R C 1.688 177.871 176.300 -0.195 0.000 1.131 178 R CA 1.259 57.279 56.100 -0.133 0.000 1.054 178 R CB -0.447 29.781 30.300 -0.120 0.000 0.954 178 R HN 0.050 nan 8.270 nan 0.000 0.465 179 T N 2.635 116.978 114.554 -0.351 0.000 3.163 179 T HA -0.016 4.334 4.350 0.000 0.000 0.260 179 T C 1.005 175.575 174.700 -0.216 0.000 1.156 179 T CA -0.144 61.745 62.100 -0.352 0.000 1.072 179 T CB -0.384 68.086 68.868 -0.663 0.000 0.937 179 T HN -0.029 nan 8.240 nan 0.000 0.528 184 G N 1.455 110.291 108.800 0.059 0.000 2.186 184 G HA2 -0.329 3.631 3.960 0.000 0.000 0.266 184 G HA3 -0.329 3.631 3.960 0.000 0.000 0.266 184 G C 0.243 175.110 174.900 -0.056 0.000 0.982 184 G CA 0.800 45.920 45.100 0.034 0.000 0.670 184 G HN 0.623 nan 8.290 nan 0.000 0.533 185 N N 0.044 118.662 118.700 -0.138 0.000 2.690 185 N HA 0.365 5.105 4.740 0.000 0.000 0.255 185 N C -0.946 174.421 175.510 -0.238 0.000 1.195 185 N CA -1.357 51.604 53.050 -0.148 0.000 0.790 185 N CB 1.457 39.901 38.487 -0.072 0.000 1.216 185 N HN 0.017 nan 8.380 nan 0.000 0.528 186 P HA -0.173 nan 4.420 nan 0.000 0.214 186 P C 0.396 177.639 177.300 -0.095 0.000 1.163 186 P CA 1.303 64.191 63.100 -0.352 0.000 0.883 186 P CB 0.344 31.863 31.700 -0.302 0.000 0.788 187 D N -0.164 120.227 120.400 -0.014 0.000 2.190 187 D HA -0.175 4.465 4.640 0.000 0.000 0.200 187 D C 1.913 178.277 176.300 0.106 0.000 0.992 187 D CA 1.064 55.134 54.000 0.118 0.000 0.854 187 D CB -0.214 40.615 40.800 0.049 0.000 0.936 187 D HN 0.250 nan 8.370 nan 0.000 0.462 188 E N 0.534 120.745 120.200 0.019 0.000 2.107 188 E HA -0.023 4.327 4.350 0.000 0.000 0.191 188 E C 2.394 179.012 176.600 0.030 0.000 0.982 188 E CA -0.016 56.397 56.400 0.022 0.000 0.809 188 E CB -0.228 29.468 29.700 -0.006 0.000 0.756 188 E HN 0.348 nan 8.360 nan 0.000 0.459 189 L N 0.393 121.615 121.223 -0.002 0.000 2.056 189 L HA -0.113 4.227 4.340 0.000 0.000 0.207 189 L C 2.352 179.235 176.870 0.022 0.000 1.078 189 L CA 0.766 55.612 54.840 0.009 0.000 0.749 189 L CB -0.174 41.876 42.059 -0.015 0.000 0.901 189 L HN 0.107 nan 8.230 nan 0.000 0.433 190 I N -0.301 120.272 120.570 0.004 0.000 2.226 190 I HA -0.352 3.818 4.170 0.000 0.000 0.245 190 I C 2.499 178.616 176.117 -0.000 0.000 1.100 190 I CA 1.371 62.631 61.300 -0.066 0.000 1.374 190 I CB -0.297 37.552 38.000 -0.250 0.000 1.057 190 I HN 0.193 nan 8.210 nan 0.000 0.413 191 K N 0.863 121.341 120.400 0.129 0.000 2.032 191 K HA -0.181 4.140 4.320 0.000 0.000 0.209 191 K C 2.275 178.931 176.600 0.094 0.000 1.048 191 K CA 1.630 58.009 56.287 0.153 0.000 0.927 191 K CB -0.315 32.269 32.500 0.141 0.000 0.712 191 K HN 0.328 nan 8.250 nan 0.000 0.441 192 A N 0.957 123.836 122.820 0.098 0.000 1.978 192 A HA -0.117 4.203 4.320 0.000 0.000 0.220 192 A C 2.333 180.007 177.584 0.149 0.000 1.170 192 A CA 1.969 54.095 52.037 0.147 0.000 0.636 192 A CB -1.043 18.034 19.000 0.128 0.000 0.810 192 A HN 0.468 nan 8.150 nan 0.000 0.448 193 G N -0.826 108.022 108.800 0.080 0.000 2.408 193 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 193 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 193 G C 1.431 176.341 174.900 0.016 0.000 1.150 193 G CA 1.171 46.304 45.100 0.054 0.000 0.776 193 G HN 0.330 nan 8.290 nan 0.000 0.542 194 V N 0.441 120.353 119.914 -0.003 0.000 2.488 194 V HA -0.064 4.056 4.120 0.000 0.000 0.246 194 V C 2.450 178.500 176.094 -0.073 0.000 1.046 194 V CA 1.893 64.178 62.300 -0.025 0.000 1.053 194 V CB -0.105 31.724 31.823 0.009 0.000 0.679 194 V HN 0.534 nan 8.190 nan 0.000 0.458 195 E N 0.230 120.373 120.200 -0.096 0.000 2.268 195 E HA -0.134 4.216 4.350 0.000 0.000 0.195 195 E C 2.117 178.348 176.600 -0.616 0.000 0.995 195 E CA 1.027 57.267 56.400 -0.268 0.000 0.836 195 E CB -0.055 29.537 29.700 -0.179 0.000 0.763 195 E HN 0.598 nan 8.360 nan 0.000 0.491 196 A N 0.880 123.473 122.820 -0.379 0.000 1.878 196 A HA -0.017 4.303 4.320 0.000 0.000 0.213 196 A C 2.095 179.598 177.584 -0.136 0.000 1.192 196 A CA 0.504 52.373 52.037 -0.280 0.000 0.619 196 A CB -0.361 18.768 19.000 0.216 0.000 0.837 196 A HN 0.399 nan 8.150 nan 0.000 0.446 197 I N 0.879 121.405 120.570 -0.073 0.000 2.614 197 I HA -0.180 3.990 4.170 0.000 0.000 0.258 197 I C 2.115 178.199 176.117 -0.056 0.000 1.189 197 I CA 1.500 62.779 61.300 -0.036 0.000 1.462 197 I CB 0.104 38.095 38.000 -0.015 0.000 1.092 197 I HN 0.426 nan 8.210 nan 0.000 0.442 198 S N -0.777 114.861 115.700 -0.103 0.000 2.496 198 S HA -0.113 4.357 4.470 0.000 0.000 0.224 198 S C 1.715 176.259 174.600 -0.093 0.000 0.996 198 S CA 0.137 58.284 58.200 -0.089 0.000 0.927 198 S CB -0.089 63.051 63.200 -0.100 0.000 0.774 198 S HN 0.391 nan 8.310 nan 0.000 0.524 199 Q N 1.482 121.204 119.800 -0.130 0.000 2.482 199 Q HA 0.261 4.601 4.340 0.000 0.000 0.209 199 Q C 0.818 176.803 176.000 -0.025 0.000 0.961 199 Q CA 0.437 56.187 55.803 -0.088 0.000 0.945 199 Q CB -0.231 28.447 28.738 -0.101 0.000 1.012 199 Q HN 0.514 nan 8.270 nan 0.000 0.515 200 S N -1.125 114.563 115.700 -0.020 0.000 2.819 200 S HA 0.311 4.781 4.470 0.000 0.000 0.249 200 S C 0.003 174.605 174.600 0.004 0.000 1.030 200 S CA -0.346 57.856 58.200 0.003 0.000 1.052 200 S CB 0.481 63.690 63.200 0.014 0.000 1.017 200 S HN 0.202 nan 8.310 nan 0.000 0.576 201 L N 0.923 122.143 121.223 -0.006 0.000 2.490 201 L HA 0.538 4.878 4.340 0.000 0.000 0.245 201 L C 1.393 178.265 176.870 0.005 0.000 1.185 201 L CA -0.198 54.643 54.840 0.001 0.000 0.813 201 L CB 0.443 42.498 42.059 -0.008 0.000 1.233 201 L HN 0.191 nan 8.230 nan 0.000 0.489 202 R N -0.993 119.512 120.500 0.008 0.000 2.433 202 R HA -0.119 4.221 4.340 0.000 0.000 0.029 202 R C 1.052 177.360 176.300 0.013 0.000 0.820 202 R CA 0.631 56.737 56.100 0.009 0.000 3.313 202 R CB -0.865 29.442 30.300 0.011 0.000 0.894 202 R HN 0.732 nan 8.270 nan 0.000 0.556 203 D N 0.744 121.154 120.400 0.017 0.000 2.106 203 D HA -0.138 4.502 4.640 0.000 0.000 0.194 203 D C 0.455 176.769 176.300 0.023 0.000 0.988 203 D CA 2.150 56.163 54.000 0.021 0.000 0.845 203 D CB 0.151 40.967 40.800 0.028 0.000 0.990 203 D HN 0.496 nan 8.370 nan 0.000 0.448 211 S N 4.293 119.986 115.700 -0.010 0.000 2.619 211 S HA 0.910 5.380 4.470 0.000 0.000 0.280 211 S C -1.274 173.315 174.600 -0.017 0.000 1.150 211 S CA -0.400 57.801 58.200 0.002 0.000 0.978 211 S CB 0.821 64.034 63.200 0.021 0.000 1.041 211 S HN 0.535 nan 8.310 nan 0.000 0.485 212 I N 2.939 123.495 120.570 -0.024 0.000 2.730 212 I HA 0.795 4.965 4.170 0.000 0.000 0.298 212 I C -0.314 175.740 176.117 -0.105 0.000 1.089 212 I CA -0.933 60.330 61.300 -0.062 0.000 1.041 212 I CB 2.241 40.170 38.000 -0.119 0.000 1.235 212 I HN 0.713 nan 8.210 nan 0.000 0.423 213 A N 5.015 127.734 122.820 -0.169 0.000 2.414 213 A HA 0.911 5.231 4.320 0.000 0.000 0.306 213 A C -1.502 175.886 177.584 -0.327 0.000 1.054 213 A CA -0.458 51.343 52.037 -0.394 0.000 0.724 213 A CB 1.864 20.571 19.000 -0.488 0.000 1.267 213 A HN 0.605 nan 8.150 nan 0.000 0.418 214 I N 1.174 121.493 120.570 -0.419 0.000 2.865 214 I HA 0.825 4.995 4.170 0.000 0.000 0.302 214 I C -1.373 174.627 176.117 -0.195 0.000 1.140 214 I CA -0.734 60.461 61.300 -0.175 0.000 1.021 214 I CB 2.147 40.160 38.000 0.022 0.000 1.233 214 I HN 0.890 nan 8.210 nan 0.000 0.427 215 V N 5.774 125.675 119.914 -0.021 0.000 3.077 215 V HA 1.022 5.142 4.120 0.000 0.000 0.299 215 V C -0.669 175.370 176.094 -0.091 0.000 1.276 215 V CA 0.596 62.904 62.300 0.014 0.000 0.993 215 V CB 1.697 33.631 31.823 0.185 0.000 1.076 215 V HN 1.320 nan 8.190 nan 0.000 0.434 216 G N 3.172 111.791 108.800 -0.301 0.000 2.316 216 G HA2 0.287 4.247 3.960 0.000 0.000 0.296 216 G HA3 0.287 4.247 3.960 0.000 0.000 0.296 216 G C -0.065 174.119 174.900 -1.193 0.000 1.399 216 G CA 0.123 44.692 45.100 -0.885 0.000 0.833 216 G HN 1.051 nan 8.290 nan 0.000 0.565 217 K N -1.071 118.174 120.400 -1.925 0.000 2.413 217 K HA -0.282 4.038 4.320 0.000 0.000 0.205 217 K C 0.332 176.670 176.600 -0.436 0.000 0.830 217 K CA 2.732 58.371 56.287 -1.080 0.000 0.991 217 K CB -0.141 32.057 32.500 -0.503 0.000 1.171 217 K HN 0.402 nan 8.250 nan 0.000 0.553 218 D N -0.414 119.797 120.400 -0.314 0.000 2.963 218 D HA 0.196 4.836 4.640 0.000 0.000 0.361 218 D C -1.280 174.966 176.300 -0.090 0.000 1.317 218 D CA 0.097 54.022 54.000 -0.126 0.000 0.832 218 D CB 1.354 42.123 40.800 -0.053 0.000 1.135 218 D HN 0.099 nan 8.370 nan 0.000 0.476 219 T N 1.717 116.192 114.554 -0.130 0.000 3.187 219 T HA 0.273 4.623 4.350 0.000 0.000 0.328 219 T C -2.786 171.907 174.700 -0.012 0.000 0.951 219 T CA -1.168 60.902 62.100 -0.051 0.000 1.049 219 T CB 2.539 71.383 68.868 -0.040 0.000 1.015 219 T HN -0.067 nan 8.240 nan 0.000 0.461 220 P HA 0.129 nan 4.420 nan 0.000 0.267 220 P C 0.122 177.482 177.300 0.101 0.000 1.205 220 P CA -0.535 62.618 63.100 0.088 0.000 0.765 220 P CB 0.431 32.179 31.700 0.079 0.000 0.828 221 F N 4.608 124.557 119.950 -0.001 0.000 2.460 221 F HA -0.023 4.504 4.527 0.000 0.000 0.413 221 F C 0.197 175.950 175.800 -0.077 0.000 0.967 221 F CA 1.146 59.126 58.000 -0.033 0.000 1.122 221 F CB -0.169 38.811 39.000 -0.033 0.000 0.927 221 F HN 0.368 nan 8.300 nan 0.000 0.527 222 T N 5.683 119.915 114.554 -0.536 0.000 2.903 222 T HA 0.709 5.059 4.350 0.000 0.000 0.299 222 T C -0.869 173.334 174.700 -0.829 0.000 1.093 222 T CA -1.132 60.670 62.100 -0.496 0.000 1.002 222 T CB 1.871 70.496 68.868 -0.404 0.000 1.127 222 T HN 0.346 nan 8.240 nan 0.000 0.488 223 I N 2.039 122.237 120.570 -0.620 0.000 2.441 223 I HA 0.492 4.662 4.170 0.000 0.000 0.295 223 I C -1.060 174.724 176.117 -0.556 0.000 0.994 223 I CA -1.731 59.254 61.300 -0.526 0.000 1.144 223 I CB 1.208 39.097 38.000 -0.184 0.000 1.314 223 I HN 0.707 nan 8.210 nan 0.000 0.445 224 Y N 3.390 123.637 120.300 -0.090 0.000 2.364 224 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 224 Y C -0.055 175.820 175.900 -0.042 0.000 0.975 224 Y CA -0.947 57.120 58.100 -0.055 0.000 1.089 224 Y CB 1.556 39.977 38.460 -0.065 0.000 1.192 224 Y HN 0.432 nan 8.280 nan 0.000 0.454 225 D N 0.940 121.426 120.400 0.143 0.000 2.756 225 D HA 0.483 5.123 4.640 0.000 0.000 0.226 225 D C 0.490 176.825 176.300 0.060 0.000 1.186 225 D CA 0.393 54.437 54.000 0.073 0.000 0.845 225 D CB 2.589 43.418 40.800 0.048 0.000 1.610 225 D HN 0.732 nan 8.370 nan 0.000 0.465 226 G N 2.642 111.457 108.800 0.025 0.000 2.583 226 G HA2 -0.404 3.556 3.960 0.000 0.000 0.292 226 G HA3 -0.404 3.556 3.960 0.000 0.000 0.292 226 G C 1.086 175.998 174.900 0.021 0.000 1.203 226 G CA 1.182 46.287 45.100 0.009 0.000 0.987 226 G HN 0.539 nan 8.290 nan 0.000 0.554 227 E N 0.278 120.488 120.200 0.017 0.000 2.149 227 E HA -0.133 4.217 4.350 0.000 0.000 0.215 227 E C 2.805 179.415 176.600 0.017 0.000 1.055 227 E CA 3.238 59.645 56.400 0.012 0.000 0.870 227 E CB -1.222 28.485 29.700 0.011 0.000 0.764 227 E HN 1.617 nan 8.360 nan 0.000 0.463 228 A N 0.672 123.512 122.820 0.034 0.000 2.131 228 A HA -0.103 4.217 4.320 0.000 0.000 0.220 228 A C 2.234 179.838 177.584 0.034 0.000 1.158 228 A CA 1.803 53.850 52.037 0.017 0.000 0.665 228 A CB -0.630 18.421 19.000 0.085 0.000 0.795 228 A HN 0.396 nan 8.150 nan 0.000 0.460 229 V N -4.856 115.109 119.914 0.085 0.000 3.528 229 V HA 0.563 4.683 4.120 0.000 0.000 0.294 229 V C 1.882 178.082 176.094 0.177 0.000 1.404 229 V CA 0.637 63.043 62.300 0.176 0.000 1.065 229 V CB -0.614 31.257 31.823 0.080 0.000 0.904 229 V HN 0.397 nan 8.190 nan 0.000 0.435 230 A N 2.514 125.374 122.820 0.067 0.000 1.908 230 A HA -0.187 4.133 4.320 0.000 0.000 0.218 230 A C 2.065 179.638 177.584 -0.018 0.000 1.181 230 A CA 2.118 54.165 52.037 0.017 0.000 0.627 230 A CB -0.517 18.475 19.000 -0.013 0.000 0.818 230 A HN 0.691 nan 8.150 nan 0.000 0.445 231 K N -1.032 119.316 120.400 -0.087 0.000 2.632 231 K HA -0.041 4.280 4.320 0.000 0.000 0.196 231 K C -0.079 176.248 176.600 -0.455 0.000 1.023 231 K CA 0.794 56.919 56.287 -0.269 0.000 1.098 231 K CB -0.535 31.739 32.500 -0.378 0.000 0.862 231 K HN 0.623 nan 8.250 nan 0.000 0.504 232 Y N -0.215 120.050 120.300 -0.058 0.000 2.448 232 Y HA 0.282 4.832 4.550 0.000 0.000 0.257 232 Y C 0.951 176.825 175.900 -0.043 0.000 1.089 232 Y CA -0.802 57.268 58.100 -0.050 0.000 1.245 232 Y CB 0.667 39.098 38.460 -0.049 0.000 1.282 232 Y HN -0.105 nan 8.280 nan 0.000 0.529 233 I N 0.000 120.617 120.570 0.079 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.032 0.000 1.566 233 I CB 0.000 38.007 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494