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 2a2g_1_D DATA FIRST_RESID 1 DATA SEQUENCE EEASSTRGNL DVAKLNGDWF SIVVASNKRE KIEENGSMRV FMQHIDVLEN DATA SEQUENCE SLGFKFRIKE NGEcRELYLV AYKTPEDGEY FVEYDGGNTF TILKTDYDRY DATA SEQUENCE VMFHLINFKN GETFQLMVLY GRTKDLSSDI KEKFAKLCEA HGITRDNIID DATA SEQUENCE LTKTDRcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.049 0.000 1.382 1 E CA 0.000 56.461 56.400 0.102 0.000 0.976 1 E CB 0.000 29.749 29.700 0.082 0.000 0.812 2 E N 1.185 121.398 120.200 0.021 0.000 2.442 2 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 2 E C -0.576 175.998 176.600 -0.043 0.000 1.004 2 E CA 0.625 57.005 56.400 -0.033 0.000 0.928 2 E CB 1.231 30.954 29.700 0.038 0.000 0.937 2 E HN 0.343 nan 8.360 nan 0.000 0.446 3 A N 2.129 124.870 122.820 -0.130 0.000 2.604 3 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 3 A C -1.070 176.465 177.584 -0.081 0.000 1.067 3 A CA -0.544 51.454 52.037 -0.064 0.000 0.683 3 A CB 2.321 21.326 19.000 0.010 0.000 1.281 3 A HN 0.411 nan 8.150 nan 0.000 0.407 4 S N -0.855 114.837 115.700 -0.012 0.000 2.618 4 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 4 S C 1.020 175.641 174.600 0.035 0.000 1.138 4 S CA 0.386 58.583 58.200 -0.004 0.000 0.844 4 S CB 1.562 64.768 63.200 0.010 0.000 1.127 4 S HN 1.888 nan 8.310 nan 0.000 0.474 5 S N 0.699 116.430 115.700 0.051 0.000 2.446 5 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 5 S C 1.642 176.278 174.600 0.059 0.000 1.016 5 S CA 1.281 59.531 58.200 0.083 0.000 0.943 5 S CB -0.980 62.301 63.200 0.136 0.000 0.786 5 S HN 0.985 nan 8.310 nan 0.000 0.508 6 T N -0.675 113.906 114.554 0.046 0.000 3.148 6 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 6 T C 1.507 176.224 174.700 0.028 0.000 1.134 6 T CA -0.109 62.011 62.100 0.033 0.000 1.051 6 T CB -0.134 68.750 68.868 0.027 0.000 0.959 6 T HN 0.207 nan 8.240 nan 0.000 0.525 7 R N 0.076 120.596 120.500 0.033 0.000 2.335 7 R HA 0.378 4.718 4.340 -0.000 0.000 0.210 7 R C 2.107 178.428 176.300 0.035 0.000 0.892 7 R CA 0.582 56.700 56.100 0.031 0.000 1.048 7 R CB -0.303 30.016 30.300 0.031 0.000 1.067 7 R HN 0.544 nan 8.270 nan 0.000 0.524 8 G N 2.572 111.397 108.800 0.041 0.000 2.220 8 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.269 8 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.269 8 G C 0.627 175.559 174.900 0.054 0.000 0.977 8 G CA 0.747 45.873 45.100 0.044 0.000 0.634 8 G HN 0.508 nan 8.290 nan 0.000 0.539 9 N N 0.202 118.938 118.700 0.060 0.000 2.362 9 N HA 0.225 4.965 4.740 -0.000 0.000 0.204 9 N C 0.683 176.260 175.510 0.112 0.000 1.166 9 N CA -0.011 53.084 53.050 0.073 0.000 0.831 9 N CB 0.272 38.800 38.487 0.067 0.000 1.008 9 N HN 0.529 nan 8.380 nan 0.000 0.472 10 L N 1.659 122.953 121.223 0.118 0.000 2.313 10 L HA 0.234 4.574 4.340 -0.000 0.000 0.282 10 L C -0.500 176.475 176.870 0.175 0.000 1.092 10 L CA -0.051 54.894 54.840 0.175 0.000 0.831 10 L CB 0.678 42.824 42.059 0.144 0.000 1.159 10 L HN -0.063 nan 8.230 nan 0.000 0.442 11 D N 3.830 124.357 120.400 0.211 0.000 2.524 11 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 11 D C 1.184 177.538 176.300 0.091 0.000 1.142 11 D CA 0.024 54.060 54.000 0.059 0.000 0.973 11 D CB 0.656 41.381 40.800 -0.125 0.000 1.025 11 D HN 0.426 nan 8.370 nan 0.000 0.519 12 V N 4.077 124.075 119.914 0.140 0.000 2.439 12 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 12 V C 2.032 178.186 176.094 0.100 0.000 1.074 12 V CA 2.662 65.055 62.300 0.155 0.000 1.076 12 V CB -0.472 31.462 31.823 0.185 0.000 0.664 12 V HN 0.610 nan 8.190 nan 0.000 0.461 13 A N -0.666 122.182 122.820 0.047 0.000 1.978 13 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 13 A C 2.174 179.758 177.584 -0.001 0.000 1.170 13 A CA 2.050 54.097 52.037 0.017 0.000 0.636 13 A CB -0.521 18.475 19.000 -0.007 0.000 0.810 13 A HN 0.660 nan 8.150 nan 0.000 0.448 14 K N -0.540 119.829 120.400 -0.052 0.000 2.486 14 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 14 K C 1.047 177.753 176.600 0.175 0.000 1.033 14 K CA 0.266 56.514 56.287 -0.064 0.000 1.004 14 K CB -0.112 32.116 32.500 -0.454 0.000 0.798 14 K HN 0.469 nan 8.250 nan 0.000 0.495 15 L N 0.481 121.847 121.223 0.238 0.000 2.558 15 L HA 0.015 4.355 4.340 -0.000 0.000 0.225 15 L C 0.572 177.659 176.870 0.362 0.000 1.128 15 L CA -0.256 54.814 54.840 0.382 0.000 0.868 15 L CB -0.338 41.838 42.059 0.194 0.000 1.006 15 L HN 0.148 nan 8.230 nan 0.000 0.454 16 N N 0.354 119.140 118.700 0.143 0.000 2.441 16 N HA 0.379 5.119 4.740 -0.000 0.000 0.251 16 N C 0.282 175.763 175.510 -0.050 0.000 1.242 16 N CA 1.321 54.382 53.050 0.019 0.000 0.898 16 N CB 0.589 39.081 38.487 0.009 0.000 1.100 16 N HN 0.230 nan 8.380 nan 0.000 0.443 17 G N 1.499 110.120 108.800 -0.298 0.000 2.331 17 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.479 17 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.479 17 G C -1.724 172.824 174.900 -0.586 0.000 1.262 17 G CA -0.829 44.045 45.100 -0.377 0.000 1.029 17 G HN 0.594 nan 8.290 nan 0.000 0.487 18 D N -0.088 120.074 120.400 -0.397 0.000 2.302 18 D HA 0.581 5.221 4.640 -0.000 0.000 0.248 18 D C -0.548 175.397 176.300 -0.592 0.000 1.094 18 D CA 0.758 54.552 54.000 -0.343 0.000 0.897 18 D CB 0.867 41.535 40.800 -0.220 0.000 1.200 18 D HN 0.416 nan 8.370 nan 0.000 0.429 19 W N 1.136 122.238 121.300 -0.331 0.000 3.127 19 W HA 0.453 5.113 4.660 -0.000 0.000 0.330 19 W C -0.860 175.424 176.519 -0.391 0.000 1.187 19 W CA -0.812 56.407 57.345 -0.209 0.000 1.198 19 W CB 1.165 30.548 29.460 -0.128 0.000 1.408 19 W HN 0.136 nan 8.180 nan 0.000 0.529 20 F N 0.863 120.998 119.950 0.308 0.000 2.561 20 F HA 0.515 5.042 4.527 0.000 0.000 0.321 20 F C 0.463 176.441 175.800 0.297 0.000 1.065 20 F CA -1.128 57.003 58.000 0.220 0.000 0.934 20 F CB 1.854 40.948 39.000 0.158 0.000 1.215 20 F HN -0.018 nan 8.300 nan 0.000 0.471 21 S N 3.111 119.094 115.700 0.473 0.000 2.448 21 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 21 S C 0.922 175.727 174.600 0.342 0.000 1.195 21 S CA -0.476 58.019 58.200 0.491 0.000 1.051 21 S CB 0.338 63.806 63.200 0.448 0.000 0.948 21 S HN 0.361 nan 8.310 nan 0.000 0.493 22 I N 2.665 123.374 120.570 0.233 0.000 2.681 22 I HA 0.201 4.371 4.170 -0.000 0.000 0.247 22 I C 0.484 176.632 176.117 0.052 0.000 1.091 22 I CA 0.856 62.227 61.300 0.118 0.000 1.442 22 I CB -0.539 37.500 38.000 0.065 0.000 1.219 22 I HN 0.287 nan 8.210 nan 0.000 0.451 23 V N 2.351 122.228 119.914 -0.062 0.000 2.808 23 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 23 V C -0.537 175.529 176.094 -0.046 0.000 1.099 23 V CA -0.865 61.421 62.300 -0.024 0.000 0.920 23 V CB 2.585 34.430 31.823 0.036 0.000 1.014 23 V HN 0.073 nan 8.190 nan 0.000 0.425 24 V N 0.830 120.791 119.914 0.079 0.000 2.769 24 V HA 1.084 5.204 4.120 -0.000 0.000 0.312 24 V C -0.134 176.044 176.094 0.140 0.000 1.061 24 V CA -0.749 61.594 62.300 0.073 0.000 0.931 24 V CB 1.606 33.427 31.823 -0.002 0.000 1.010 24 V HN 1.416 nan 8.190 nan 0.000 0.433 25 A N 2.214 125.107 122.820 0.121 0.000 2.520 25 A HA 0.956 5.276 4.320 -0.000 0.000 0.298 25 A C -0.529 177.054 177.584 -0.002 0.000 1.051 25 A CA -0.045 52.021 52.037 0.047 0.000 0.690 25 A CB 1.886 20.884 19.000 -0.003 0.000 1.281 25 A HN 1.991 nan 8.150 nan 0.000 0.402 26 S N 0.667 116.351 115.700 -0.026 0.000 2.606 26 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 26 S C -0.876 173.691 174.600 -0.054 0.000 1.103 26 S CA -0.597 57.583 58.200 -0.035 0.000 0.870 26 S CB 0.880 64.040 63.200 -0.068 0.000 1.077 26 S HN 0.616 nan 8.310 nan 0.000 0.448 27 N N 1.861 120.543 118.700 -0.030 0.000 2.421 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 27 N C -0.040 175.425 175.510 -0.075 0.000 1.198 27 N CA 0.255 53.285 53.050 -0.034 0.000 0.838 27 N CB 0.110 38.599 38.487 0.003 0.000 1.011 27 N HN 0.430 nan 8.380 nan 0.000 0.463 28 K N 0.522 120.823 120.400 -0.164 0.000 3.237 28 K HA 0.256 4.576 4.320 -0.000 0.000 0.197 28 K C 1.056 177.485 176.600 -0.285 0.000 1.133 28 K CA -0.333 55.781 56.287 -0.289 0.000 0.944 28 K CB -0.002 32.117 32.500 -0.636 0.000 0.952 28 K HN -0.169 nan 8.250 nan 0.000 0.515 29 R N 0.830 121.232 120.500 -0.163 0.000 2.165 29 R HA -0.286 4.054 4.340 -0.000 0.000 0.254 29 R C 1.522 177.743 176.300 -0.131 0.000 1.153 29 R CA 2.396 58.423 56.100 -0.121 0.000 0.971 29 R CB 0.003 30.259 30.300 -0.074 0.000 0.878 29 R HN 0.673 nan 8.270 nan 0.000 0.449 30 E N 0.242 120.358 120.200 -0.141 0.000 2.136 30 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 30 E C 1.340 177.854 176.600 -0.143 0.000 1.019 30 E CA 1.616 57.942 56.400 -0.124 0.000 0.819 30 E CB 0.064 29.688 29.700 -0.128 0.000 0.739 30 E HN 0.177 nan 8.360 nan 0.000 0.458 31 K N 0.407 120.667 120.400 -0.233 0.000 2.211 31 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 31 K C 2.069 178.585 176.600 -0.140 0.000 1.050 31 K CA 1.266 57.414 56.287 -0.232 0.000 0.945 31 K CB -0.187 32.029 32.500 -0.473 0.000 0.732 31 K HN 0.559 nan 8.250 nan 0.000 0.451 32 I N -2.113 118.382 120.570 -0.125 0.000 3.941 32 I HA 0.220 4.390 4.170 -0.000 0.000 0.335 32 I C -0.009 176.083 176.117 -0.043 0.000 1.402 32 I CA -0.440 60.813 61.300 -0.078 0.000 1.112 32 I CB 0.205 38.166 38.000 -0.065 0.000 1.043 32 I HN -0.166 nan 8.210 nan 0.000 0.395 33 E N 1.856 122.031 120.200 -0.040 0.000 2.302 33 E HA 0.231 4.581 4.350 -0.000 0.000 0.255 33 E C -0.425 176.179 176.600 0.007 0.000 1.099 33 E CA -0.890 55.505 56.400 -0.010 0.000 0.929 33 E CB 0.939 30.629 29.700 -0.017 0.000 1.203 33 E HN 0.216 nan 8.360 nan 0.000 0.459 34 E N 1.235 121.454 120.200 0.030 0.000 2.694 34 E HA -0.219 4.131 4.350 -0.000 0.000 0.250 34 E C -0.427 176.191 176.600 0.030 0.000 0.963 34 E CA 0.456 56.886 56.400 0.049 0.000 0.949 34 E CB -0.171 29.557 29.700 0.048 0.000 0.911 34 E HN 0.486 nan 8.360 nan 0.000 0.500 35 N N 1.630 120.352 118.700 0.037 0.000 2.984 35 N HA -0.131 4.609 4.740 -0.000 0.000 0.227 35 N C 0.089 175.602 175.510 0.005 0.000 0.903 35 N CA 0.940 54.005 53.050 0.025 0.000 0.995 35 N CB -1.480 37.019 38.487 0.020 0.000 1.065 35 N HN 0.569 nan 8.380 nan 0.000 0.585 36 G N 0.730 109.522 108.800 -0.012 0.000 2.441 36 G HA2 0.290 4.250 3.960 -0.000 0.000 0.243 36 G HA3 0.290 4.250 3.960 -0.000 0.000 0.243 36 G C 1.085 175.979 174.900 -0.009 0.000 1.281 36 G CA 0.515 45.596 45.100 -0.031 0.000 0.854 36 G HN 0.294 nan 8.290 nan 0.000 0.560 37 S N 2.104 117.808 115.700 0.008 0.000 2.440 37 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 37 S C 1.790 176.490 174.600 0.168 0.000 1.010 37 S CA 0.990 59.236 58.200 0.077 0.000 0.972 37 S CB -0.089 63.116 63.200 0.009 0.000 0.774 37 S HN 0.393 nan 8.310 nan 0.000 0.501 38 M N 0.512 120.144 119.600 0.052 0.000 2.371 38 M HA 0.285 4.765 4.480 -0.000 0.000 0.246 38 M C 1.180 177.405 176.300 -0.125 0.000 1.103 38 M CA 0.161 55.454 55.300 -0.011 0.000 1.010 38 M CB -0.696 31.911 32.600 0.011 0.000 1.457 38 M HN 0.340 nan 8.290 nan 0.000 0.486 39 R N 2.866 123.279 120.500 -0.145 0.000 3.688 39 R HA 0.263 4.603 4.340 -0.000 0.000 0.194 39 R C -0.590 175.379 176.300 -0.552 0.000 1.677 39 R CA -0.081 55.860 56.100 -0.265 0.000 1.351 39 R CB -0.433 29.754 30.300 -0.188 0.000 1.338 39 R HN 0.098 nan 8.270 nan 0.000 0.731 40 V N 0.431 120.071 119.914 -0.457 0.000 2.567 40 V HA 0.483 4.603 4.120 -0.000 0.000 0.289 40 V C -0.550 175.282 176.094 -0.437 0.000 1.049 40 V CA -0.775 61.242 62.300 -0.471 0.000 0.969 40 V CB 1.033 32.546 31.823 -0.516 0.000 0.995 40 V HN 0.248 nan 8.190 nan 0.000 0.471 41 F N 4.645 124.669 119.950 0.124 0.000 2.307 41 F HA 0.612 5.139 4.527 -0.000 0.000 0.369 41 F C 0.262 176.108 175.800 0.076 0.000 1.076 41 F CA -1.215 56.852 58.000 0.112 0.000 1.149 41 F CB 1.101 40.172 39.000 0.119 0.000 1.410 41 F HN 0.550 nan 8.300 nan 0.000 0.481 42 M N 2.489 122.132 119.600 0.071 0.000 2.252 42 M HA 0.051 4.531 4.480 -0.000 0.000 0.321 42 M C 0.642 176.917 176.300 -0.043 0.000 1.070 42 M CA 1.166 56.390 55.300 -0.127 0.000 1.143 42 M CB 0.515 32.747 32.600 -0.613 0.000 1.498 42 M HN 0.750 nan 8.290 nan 0.000 0.445 43 Q N 0.764 120.540 119.800 -0.041 0.000 2.563 43 Q HA 0.189 4.529 4.340 -0.000 0.000 0.236 43 Q C -0.455 175.535 176.000 -0.017 0.000 0.792 43 Q CA -0.037 55.716 55.803 -0.084 0.000 0.960 43 Q CB 0.883 29.627 28.738 0.010 0.000 1.304 43 Q HN 0.742 nan 8.270 nan 0.000 0.566 44 H N -0.311 118.727 119.070 -0.053 0.000 3.086 44 H HA 0.414 4.970 4.556 0.000 0.000 0.353 44 H C -1.722 173.580 175.328 -0.044 0.000 1.134 44 H CA -0.408 55.633 56.048 -0.012 0.000 1.248 44 H CB 1.308 31.064 29.762 -0.011 0.000 1.878 44 H HN 0.045 nan 8.280 nan 0.000 0.527 45 I N 4.074 124.465 120.570 -0.299 0.000 2.378 45 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 45 I C -0.411 175.526 176.117 -0.300 0.000 0.992 45 I CA -0.605 60.458 61.300 -0.395 0.000 1.154 45 I CB 1.585 39.350 38.000 -0.390 0.000 1.315 45 I HN 0.373 nan 8.210 nan 0.000 0.448 46 D N 6.143 126.441 120.400 -0.170 0.000 2.256 46 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 46 D C -0.516 175.748 176.300 -0.061 0.000 1.062 46 D CA -0.247 53.764 54.000 0.018 0.000 0.832 46 D CB 2.873 43.790 40.800 0.195 0.000 1.135 46 D HN 0.061 nan 8.370 nan 0.000 0.484 47 V N 4.385 124.293 119.914 -0.010 0.000 2.368 47 V HA 0.295 4.415 4.120 -0.000 0.000 0.266 47 V C 0.662 176.783 176.094 0.045 0.000 1.045 47 V CA -0.250 62.055 62.300 0.008 0.000 0.899 47 V CB 0.439 32.278 31.823 0.028 0.000 1.006 47 V HN 0.320 nan 8.190 nan 0.000 0.470 48 L N 2.859 124.117 121.223 0.059 0.000 2.343 48 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 48 L C 0.254 177.180 176.870 0.094 0.000 1.050 48 L CA -1.178 53.708 54.840 0.077 0.000 0.956 48 L CB 0.744 42.854 42.059 0.085 0.000 1.576 48 L HN 0.324 nan 8.230 nan 0.000 0.521 49 E N 2.252 122.512 120.200 0.099 0.000 2.220 49 E HA 0.016 4.366 4.350 -0.000 0.000 0.272 49 E C -0.480 176.201 176.600 0.136 0.000 1.099 49 E CA 0.143 56.605 56.400 0.103 0.000 0.907 49 E CB -0.173 29.583 29.700 0.094 0.000 1.022 49 E HN 0.473 nan 8.360 nan 0.000 0.428 50 N N 1.517 120.293 118.700 0.127 0.000 2.710 50 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 50 N C -0.626 175.009 175.510 0.209 0.000 1.059 50 N CA 1.426 54.559 53.050 0.138 0.000 0.720 50 N CB -1.096 37.457 38.487 0.111 0.000 0.983 50 N HN 0.569 nan 8.380 nan 0.000 0.544 51 S N -1.759 114.075 115.700 0.224 0.000 2.587 51 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 51 S C -0.897 173.798 174.600 0.158 0.000 1.154 51 S CA -1.097 57.233 58.200 0.218 0.000 0.824 51 S CB 2.420 65.653 63.200 0.055 0.000 1.118 51 S HN 0.109 nan 8.310 nan 0.000 0.462 52 L N 0.992 122.263 121.223 0.079 0.000 2.385 52 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 52 L C 0.321 177.059 176.870 -0.219 0.000 0.990 52 L CA -0.737 54.022 54.840 -0.135 0.000 0.821 52 L CB 2.238 44.139 42.059 -0.263 0.000 1.279 52 L HN 1.032 nan 8.230 nan 0.000 0.412 53 G N 2.004 110.613 108.800 -0.320 0.000 2.372 53 G HA2 0.664 4.624 3.960 -0.000 0.000 0.323 53 G HA3 0.664 4.624 3.960 -0.000 0.000 0.323 53 G C -1.312 173.152 174.900 -0.728 0.000 1.152 53 G CA -0.206 44.718 45.100 -0.293 0.000 0.906 53 G HN 0.274 nan 8.290 nan 0.000 0.460 54 F N 1.067 120.582 119.950 -0.725 0.000 2.449 54 F HA 0.470 4.996 4.527 -0.000 0.000 0.342 54 F C 0.486 175.941 175.800 -0.574 0.000 1.127 54 F CA -0.837 56.843 58.000 -0.533 0.000 0.975 54 F CB 2.682 41.418 39.000 -0.439 0.000 1.146 54 F HN 0.243 nan 8.300 nan 0.000 0.444 55 K N 5.385 125.736 120.400 -0.082 0.000 2.265 55 K HA 0.647 4.967 4.320 -0.000 0.000 0.267 55 K C -1.590 175.105 176.600 0.159 0.000 0.994 55 K CA -0.431 55.887 56.287 0.051 0.000 0.860 55 K CB 0.941 33.560 32.500 0.199 0.000 1.099 55 K HN 0.583 nan 8.250 nan 0.000 0.448 56 F N 0.198 120.111 119.950 -0.062 0.000 2.668 56 F HA 0.537 5.064 4.527 0.000 0.000 0.309 56 F C -1.295 174.502 175.800 -0.004 0.000 1.117 56 F CA -1.254 56.707 58.000 -0.065 0.000 0.951 56 F CB 1.024 39.920 39.000 -0.173 0.000 1.323 56 F HN 0.235 nan 8.300 nan 0.000 0.451 57 R N 1.975 122.579 120.500 0.172 0.000 2.460 57 R HA 0.772 5.112 4.340 -0.000 0.000 0.303 57 R C -1.515 174.954 176.300 0.281 0.000 0.968 57 R CA -0.960 55.231 56.100 0.152 0.000 0.889 57 R CB 2.483 32.918 30.300 0.225 0.000 1.123 57 R HN 0.908 nan 8.270 nan 0.000 0.455 58 I N 1.553 122.231 120.570 0.179 0.000 2.533 58 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 58 I C -0.810 175.407 176.117 0.167 0.000 1.056 58 I CA -0.758 60.625 61.300 0.139 0.000 1.057 58 I CB 1.830 39.938 38.000 0.180 0.000 1.240 58 I HN 0.406 nan 8.210 nan 0.000 0.423 59 K N 6.955 127.482 120.400 0.212 0.000 2.273 59 K HA 0.296 4.616 4.320 -0.000 0.000 0.287 59 K C -0.867 175.804 176.600 0.118 0.000 1.089 59 K CA -0.185 56.220 56.287 0.197 0.000 0.909 59 K CB 0.516 33.186 32.500 0.284 0.000 1.123 59 K HN 0.519 nan 8.250 nan 0.000 0.473 60 E N 3.443 123.696 120.200 0.088 0.000 2.145 60 E HA 0.129 4.479 4.350 -0.000 0.000 0.270 60 E C -0.738 175.892 176.600 0.050 0.000 0.906 60 E CA -0.660 55.777 56.400 0.062 0.000 0.761 60 E CB 1.009 30.740 29.700 0.053 0.000 1.116 60 E HN 0.651 nan 8.360 nan 0.000 0.408 61 N N 2.235 120.960 118.700 0.042 0.000 2.735 61 N HA -0.259 4.481 4.740 -0.000 0.000 0.248 61 N C 0.669 176.201 175.510 0.037 0.000 1.083 61 N CA 0.399 53.469 53.050 0.033 0.000 0.703 61 N CB -1.171 37.331 38.487 0.026 0.000 1.005 61 N HN 0.952 nan 8.380 nan 0.000 0.550 62 G N -0.868 107.962 108.800 0.049 0.000 2.184 62 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 62 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 62 G C -0.215 174.715 174.900 0.050 0.000 0.975 62 G CA 0.682 45.812 45.100 0.049 0.000 0.642 62 G HN 0.731 nan 8.290 nan 0.000 0.536 63 E N -0.164 120.068 120.200 0.054 0.000 2.199 63 E HA 0.502 4.852 4.350 -0.000 0.000 0.265 63 E C 0.132 176.773 176.600 0.067 0.000 0.882 63 E CA -0.874 55.556 56.400 0.050 0.000 0.759 63 E CB 0.829 30.551 29.700 0.036 0.000 1.148 63 E HN 0.217 nan 8.360 nan 0.000 0.412 64 c N 4.931 123.574 118.600 0.072 0.000 2.629 64 c HA 0.326 4.896 4.570 -0.000 0.000 0.410 64 c C 0.166 174.292 174.090 0.059 0.000 1.339 64 c CA -0.632 55.753 56.329 0.093 0.000 1.810 64 c CB -0.867 41.696 42.510 0.089 0.000 2.549 64 c HN 0.533 nan 8.230 nan 0.000 0.589 65 R N 2.230 122.763 120.500 0.055 0.000 2.604 65 R HA 0.487 4.827 4.340 -0.000 0.000 0.287 65 R C -0.487 175.790 176.300 -0.039 0.000 0.970 65 R CA -0.691 55.414 56.100 0.009 0.000 0.946 65 R CB 1.033 31.338 30.300 0.009 0.000 1.127 65 R HN 0.627 nan 8.270 nan 0.000 0.473 66 E N 2.492 122.654 120.200 -0.063 0.000 2.046 66 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 66 E C -0.901 175.591 176.600 -0.181 0.000 0.989 66 E CA -0.167 56.169 56.400 -0.108 0.000 0.798 66 E CB 0.316 29.983 29.700 -0.056 0.000 1.086 66 E HN 0.391 nan 8.360 nan 0.000 0.399 67 L N 3.879 124.855 121.223 -0.410 0.000 2.333 67 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 67 L C -1.012 175.563 176.870 -0.493 0.000 1.010 67 L CA -1.356 53.172 54.840 -0.521 0.000 0.818 67 L CB 1.452 43.005 42.059 -0.845 0.000 1.306 67 L HN 0.526 nan 8.230 nan 0.000 0.430 68 Y N 2.284 122.419 120.300 -0.275 0.000 2.421 68 Y HA 0.647 5.198 4.550 0.000 0.000 0.339 68 Y C -1.405 174.541 175.900 0.076 0.000 0.996 68 Y CA -0.585 57.477 58.100 -0.063 0.000 1.046 68 Y CB 1.557 39.996 38.460 -0.034 0.000 1.226 68 Y HN 0.339 nan 8.280 nan 0.000 0.445 69 L N 6.232 127.423 121.223 -0.054 0.000 2.401 69 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 69 L C -1.243 175.647 176.870 0.033 0.000 0.991 69 L CA -1.374 53.522 54.840 0.093 0.000 0.818 69 L CB 2.248 44.363 42.059 0.093 0.000 1.321 69 L HN 0.327 nan 8.230 nan 0.000 0.413 70 V N 1.856 121.826 119.914 0.093 0.000 2.398 70 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 70 V C 0.124 176.111 176.094 -0.178 0.000 1.026 70 V CA -0.482 61.797 62.300 -0.035 0.000 0.868 70 V CB 1.601 33.376 31.823 -0.080 0.000 0.982 70 V HN 0.833 nan 8.190 nan 0.000 0.443 71 A N 4.840 127.606 122.820 -0.091 0.000 2.318 71 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 71 A C -1.258 176.308 177.584 -0.030 0.000 1.170 71 A CA -0.425 51.642 52.037 0.049 0.000 0.810 71 A CB 0.565 19.813 19.000 0.413 0.000 1.198 71 A HN 0.716 nan 8.150 nan 0.000 0.484 72 Y N 1.289 121.793 120.300 0.339 0.000 2.342 72 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 72 Y C 0.629 176.599 175.900 0.116 0.000 1.067 72 Y CA -0.666 57.583 58.100 0.248 0.000 1.128 72 Y CB 1.299 39.870 38.460 0.185 0.000 1.200 72 Y HN 0.690 nan 8.280 nan 0.000 0.464 73 K N 2.008 122.446 120.400 0.063 0.000 2.401 73 K HA 0.199 4.519 4.320 -0.000 0.000 0.278 73 K C -0.033 176.468 176.600 -0.165 0.000 1.018 73 K CA -0.009 56.032 56.287 -0.411 0.000 0.981 73 K CB 0.301 32.572 32.500 -0.382 0.000 0.933 73 K HN 0.815 nan 8.250 nan 0.000 0.477 74 T N 1.050 115.473 114.554 -0.220 0.000 2.938 74 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 74 T C -1.882 172.750 174.700 -0.114 0.000 1.028 74 T CA -1.862 60.173 62.100 -0.109 0.000 1.005 74 T CB 1.417 70.244 68.868 -0.067 0.000 1.157 74 T HN 0.384 nan 8.240 nan 0.000 0.550 75 P HA 0.046 nan 4.420 nan 0.000 0.223 75 P C -0.063 177.201 177.300 -0.060 0.000 1.151 75 P CA 0.644 63.705 63.100 -0.065 0.000 0.787 75 P CB 0.044 31.712 31.700 -0.054 0.000 0.788 76 E N 1.220 121.383 120.200 -0.061 0.000 2.166 76 E HA 0.038 4.388 4.350 -0.000 0.000 0.279 76 E C -0.155 176.414 176.600 -0.052 0.000 1.095 76 E CA -0.259 56.114 56.400 -0.046 0.000 0.888 76 E CB -0.301 29.378 29.700 -0.034 0.000 1.041 76 E HN 0.140 nan 8.360 nan 0.000 0.414 77 D N 2.205 122.583 120.400 -0.037 0.000 2.982 77 D HA -0.045 4.595 4.640 -0.000 0.000 0.222 77 D C 1.285 177.576 176.300 -0.016 0.000 1.124 77 D CA 1.985 55.969 54.000 -0.028 0.000 0.810 77 D CB -0.009 40.785 40.800 -0.009 0.000 1.152 77 D HN 0.694 nan 8.370 nan 0.000 0.538 78 G N 3.102 111.888 108.800 -0.024 0.000 2.184 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 78 G C 0.349 175.273 174.900 0.039 0.000 0.975 78 G CA 0.362 45.483 45.100 0.036 0.000 0.642 78 G HN 0.610 nan 8.290 nan 0.000 0.536 79 E N -0.511 119.644 120.200 -0.076 0.000 2.266 79 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 79 E C -0.783 175.640 176.600 -0.295 0.000 1.018 79 E CA -0.598 55.746 56.400 -0.094 0.000 0.840 79 E CB 0.661 30.328 29.700 -0.055 0.000 1.082 79 E HN 0.304 nan 8.360 nan 0.000 0.395 80 Y N 1.299 121.352 120.300 -0.411 0.000 2.499 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 80 Y C -0.771 174.912 175.900 -0.362 0.000 0.987 80 Y CA -0.857 56.942 58.100 -0.501 0.000 1.044 80 Y CB 1.438 39.240 38.460 -1.096 0.000 1.245 80 Y HN 0.453 nan 8.280 nan 0.000 0.461 81 F N 2.354 122.291 119.950 -0.022 0.000 2.522 81 F HA 0.809 5.336 4.527 -0.000 0.000 0.324 81 F C -1.562 174.349 175.800 0.186 0.000 1.077 81 F CA -1.039 57.004 58.000 0.071 0.000 0.944 81 F CB 1.427 40.485 39.000 0.097 0.000 1.175 81 F HN 0.258 nan 8.300 nan 0.000 0.468 82 V N 4.677 124.084 119.914 -0.844 0.000 2.817 82 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 82 V C -1.683 174.018 176.094 -0.654 0.000 1.151 82 V CA -0.423 61.627 62.300 -0.416 0.000 0.929 82 V CB 1.862 33.623 31.823 -0.103 0.000 1.030 82 V HN 0.804 nan 8.190 nan 0.000 0.427 83 E N 5.309 125.404 120.200 -0.174 0.000 2.089 83 E HA 0.527 4.877 4.350 -0.000 0.000 0.284 83 E C -1.667 175.011 176.600 0.129 0.000 1.023 83 E CA -0.037 56.372 56.400 0.015 0.000 0.819 83 E CB 0.968 30.823 29.700 0.259 0.000 1.076 83 E HN 0.659 nan 8.360 nan 0.000 0.396 84 Y N 3.949 124.208 120.300 -0.069 0.000 2.275 84 Y HA 0.187 4.737 4.550 -0.000 0.000 0.319 84 Y C -0.758 175.122 175.900 -0.034 0.000 1.204 84 Y CA -0.775 57.303 58.100 -0.037 0.000 1.136 84 Y CB 0.953 39.365 38.460 -0.079 0.000 1.228 84 Y HN 0.678 nan 8.280 nan 0.000 0.413 85 D N 3.652 123.786 120.400 -0.443 0.000 2.751 85 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 85 D C 0.174 176.404 176.300 -0.116 0.000 1.149 85 D CA 2.772 56.585 54.000 -0.311 0.000 0.682 85 D CB -0.999 39.572 40.800 -0.383 0.000 1.068 85 D HN 1.590 nan 8.370 nan 0.000 0.429 86 G N -2.340 106.423 108.800 -0.061 0.000 2.353 86 G HA2 0.462 4.422 3.960 -0.000 0.000 0.615 86 G HA3 0.462 4.422 3.960 -0.000 0.000 0.615 86 G C 0.211 175.143 174.900 0.054 0.000 1.280 86 G CA -0.077 45.021 45.100 -0.003 0.000 1.000 86 G HN 0.911 nan 8.290 nan 0.000 0.516 87 G N 0.296 109.196 108.800 0.166 0.000 2.333 87 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 87 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 87 G C -0.307 174.607 174.900 0.024 0.000 1.150 87 G CA -0.339 44.901 45.100 0.233 0.000 0.895 87 G HN 0.654 nan 8.290 nan 0.000 0.444 88 N N 1.066 119.566 118.700 -0.333 0.000 2.321 88 N HA 0.481 5.221 4.740 -0.000 0.000 0.299 88 N C -0.831 174.569 175.510 -0.183 0.000 1.048 88 N CA -0.294 52.623 53.050 -0.222 0.000 0.836 88 N CB 2.405 40.779 38.487 -0.189 0.000 1.269 88 N HN 0.292 nan 8.380 nan 0.000 0.486 89 T N 1.887 116.454 114.554 0.022 0.000 2.861 89 T HA 0.673 5.023 4.350 -0.000 0.000 0.287 89 T C -0.964 173.834 174.700 0.163 0.000 1.003 89 T CA -0.453 61.696 62.100 0.082 0.000 0.977 89 T CB 0.543 69.484 68.868 0.122 0.000 0.996 89 T HN 0.442 nan 8.240 nan 0.000 0.448 90 F N 0.039 120.054 119.950 0.110 0.000 2.686 90 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 90 F C -0.675 175.274 175.800 0.249 0.000 1.128 90 F CA -1.063 57.018 58.000 0.135 0.000 0.946 90 F CB 1.187 40.191 39.000 0.006 0.000 1.336 90 F HN 0.574 nan 8.300 nan 0.000 0.457 91 T N -0.603 114.307 114.554 0.595 0.000 2.900 91 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 91 T C -0.956 174.007 174.700 0.439 0.000 1.142 91 T CA -0.783 61.590 62.100 0.455 0.000 1.007 91 T CB 1.677 70.679 68.868 0.225 0.000 1.156 91 T HN 0.812 nan 8.240 nan 0.000 0.490 92 I N 3.206 123.931 120.570 0.259 0.000 2.329 92 I HA 0.130 4.300 4.170 -0.000 0.000 0.295 92 I C 1.099 177.181 176.117 -0.059 0.000 1.109 92 I CA -0.584 60.659 61.300 -0.096 0.000 1.297 92 I CB 0.753 38.646 38.000 -0.178 0.000 1.433 92 I HN 0.563 nan 8.210 nan 0.000 0.509 93 L N 6.121 127.310 121.223 -0.056 0.000 2.046 93 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 93 L C 0.859 177.726 176.870 -0.005 0.000 1.077 93 L CA 1.852 56.696 54.840 0.005 0.000 0.747 93 L CB -0.249 41.842 42.059 0.054 0.000 0.896 93 L HN 0.590 nan 8.230 nan 0.000 0.432 94 K N -2.194 118.173 120.400 -0.055 0.000 2.598 94 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 94 K C -1.436 175.081 176.600 -0.138 0.000 0.947 94 K CA -0.376 55.899 56.287 -0.021 0.000 0.854 94 K CB 1.482 34.062 32.500 0.133 0.000 1.401 94 K HN -0.185 nan 8.250 nan 0.000 0.415 95 T N 0.579 114.936 114.554 -0.329 0.000 2.886 95 T HA 0.212 4.562 4.350 -0.000 0.000 0.330 95 T C -1.330 172.843 174.700 -0.878 0.000 1.488 95 T CA -0.431 61.206 62.100 -0.772 0.000 1.054 95 T CB 1.153 69.604 68.868 -0.695 0.000 1.348 95 T HN 0.751 nan 8.240 nan 0.000 0.489 96 D N 1.638 121.424 120.400 -1.024 0.000 2.469 96 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 96 D C 0.662 176.799 176.300 -0.272 0.000 1.154 96 D CA -0.041 53.646 54.000 -0.521 0.000 0.832 96 D CB -0.073 40.604 40.800 -0.205 0.000 1.008 96 D HN 0.639 nan 8.370 nan 0.000 0.506 97 Y N 1.000 121.234 120.300 -0.110 0.000 2.760 97 Y HA -0.395 4.155 4.550 0.000 0.000 0.484 97 Y C 1.334 177.263 175.900 0.049 0.000 1.172 97 Y CA 1.799 59.926 58.100 0.045 0.000 2.808 97 Y CB -1.925 36.546 38.460 0.020 0.000 0.948 97 Y HN 0.320 nan 8.280 nan 0.000 0.551 98 D N -0.067 120.417 120.400 0.139 0.000 2.340 98 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 98 D C 1.628 177.930 176.300 0.003 0.000 1.039 98 D CA 1.019 55.039 54.000 0.034 0.000 0.866 98 D CB 0.050 40.876 40.800 0.042 0.000 0.913 98 D HN 0.562 nan 8.370 nan 0.000 0.523 99 R N -1.392 119.146 120.500 0.064 0.000 3.609 99 R HA 0.201 4.541 4.340 -0.000 0.000 0.149 99 R C -0.327 176.166 176.300 0.322 0.000 0.948 99 R CA 0.013 56.206 56.100 0.155 0.000 1.014 99 R CB 0.352 30.798 30.300 0.243 0.000 1.404 99 R HN 0.280 nan 8.270 nan 0.000 0.493 100 Y N -1.267 119.189 120.300 0.261 0.000 2.659 100 Y HA 0.797 5.347 4.550 0.000 0.000 0.333 100 Y C -0.883 175.124 175.900 0.179 0.000 1.064 100 Y CA -1.529 56.743 58.100 0.287 0.000 1.141 100 Y CB 1.488 40.003 38.460 0.091 0.000 1.316 100 Y HN -0.189 nan 8.280 nan 0.000 0.509 101 V N 2.999 122.899 119.914 -0.024 0.000 2.789 101 V HA 0.469 4.589 4.120 -0.000 0.000 0.300 101 V C -1.684 174.231 176.094 -0.298 0.000 1.184 101 V CA -0.952 61.101 62.300 -0.413 0.000 0.930 101 V CB 1.872 33.154 31.823 -0.901 0.000 1.041 101 V HN 0.926 nan 8.190 nan 0.000 0.430 102 M N 7.037 126.463 119.600 -0.290 0.000 2.167 102 M HA 0.588 5.068 4.480 -0.000 0.000 0.333 102 M C -1.469 174.639 176.300 -0.319 0.000 1.030 102 M CA -0.201 54.985 55.300 -0.190 0.000 0.963 102 M CB 1.788 34.439 32.600 0.086 0.000 1.589 102 M HN 0.543 nan 8.290 nan 0.000 0.431 103 F N 1.576 121.428 119.950 -0.163 0.000 2.450 103 F HA 0.414 4.941 4.527 0.000 0.000 0.332 103 F C 0.309 176.079 175.800 -0.050 0.000 1.093 103 F CA -0.529 57.393 58.000 -0.130 0.000 1.003 103 F CB 1.092 39.891 39.000 -0.335 0.000 1.151 103 F HN 0.447 nan 8.300 nan 0.000 0.474 104 H N 4.732 123.891 119.070 0.148 0.000 2.646 104 H HA 0.521 5.077 4.556 -0.000 0.000 0.328 104 H C -1.800 173.589 175.328 0.102 0.000 0.998 104 H CA -0.608 55.461 56.048 0.035 0.000 1.225 104 H CB 1.603 31.313 29.762 -0.086 0.000 1.457 104 H HN 0.746 nan 8.280 nan 0.000 0.505 105 L N 6.231 127.306 121.223 -0.247 0.000 2.342 105 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 105 L C -1.252 175.505 176.870 -0.189 0.000 1.008 105 L CA -0.730 54.060 54.840 -0.083 0.000 0.818 105 L CB 1.541 43.526 42.059 -0.123 0.000 1.296 105 L HN 0.595 nan 8.230 nan 0.000 0.427 106 I N 4.425 124.965 120.570 -0.051 0.000 2.447 106 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 106 I C -0.759 175.256 176.117 -0.169 0.000 1.023 106 I CA -0.559 60.690 61.300 -0.085 0.000 1.083 106 I CB 1.661 39.695 38.000 0.058 0.000 1.245 106 I HN 0.626 nan 8.210 nan 0.000 0.434 107 N N 6.056 124.492 118.700 -0.440 0.000 2.466 107 N HA 0.457 5.197 4.740 -0.000 0.000 0.294 107 N C -1.827 173.525 175.510 -0.264 0.000 1.129 107 N CA -0.189 52.551 53.050 -0.516 0.000 0.931 107 N CB 2.336 40.086 38.487 -1.227 0.000 1.193 107 N HN 0.429 nan 8.380 nan 0.000 0.500 108 F N 1.972 121.787 119.950 -0.224 0.000 2.557 108 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 108 F C -1.102 174.670 175.800 -0.047 0.000 1.141 108 F CA -0.634 57.307 58.000 -0.097 0.000 0.922 108 F CB 1.188 40.177 39.000 -0.018 0.000 1.194 108 F HN 0.453 nan 8.300 nan 0.000 0.443 109 K N 5.410 125.289 120.400 -0.868 0.000 2.616 109 K HA 0.252 4.572 4.320 -0.000 0.000 0.255 109 K C -1.021 175.217 176.600 -0.604 0.000 0.995 109 K CA -0.524 55.408 56.287 -0.592 0.000 0.860 109 K CB 0.784 33.148 32.500 -0.227 0.000 1.264 109 K HN 0.781 nan 8.250 nan 0.000 0.451 110 N N 2.854 121.237 118.700 -0.529 0.000 2.727 110 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 110 N C 0.551 175.892 175.510 -0.281 0.000 1.040 110 N CA 1.610 54.489 53.050 -0.285 0.000 0.712 110 N CB -1.194 37.204 38.487 -0.150 0.000 0.912 110 N HN 1.144 nan 8.380 nan 0.000 0.545 111 G N -0.907 107.658 108.800 -0.392 0.000 2.396 111 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.242 111 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.242 111 G C -0.004 174.881 174.900 -0.026 0.000 1.069 111 G CA 0.823 45.901 45.100 -0.037 0.000 0.633 111 G HN 0.571 nan 8.290 nan 0.000 0.517 112 E N 0.979 121.067 120.200 -0.187 0.000 2.283 112 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 112 E C 0.293 176.861 176.600 -0.054 0.000 1.045 112 E CA 0.214 56.584 56.400 -0.050 0.000 0.884 112 E CB 1.335 31.026 29.700 -0.016 0.000 1.106 112 E HN 0.495 nan 8.360 nan 0.000 0.408 113 T N -0.731 113.874 114.554 0.085 0.000 2.916 113 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 113 T C -0.987 173.790 174.700 0.128 0.000 1.119 113 T CA -0.957 61.188 62.100 0.074 0.000 1.008 113 T CB 0.663 69.630 68.868 0.164 0.000 1.129 113 T HN 0.429 nan 8.240 nan 0.000 0.480 114 F N -0.520 119.453 119.950 0.039 0.000 2.626 114 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 114 F C -0.855 174.940 175.800 -0.007 0.000 1.088 114 F CA -1.260 56.746 58.000 0.011 0.000 0.949 114 F CB 1.470 40.461 39.000 -0.014 0.000 1.322 114 F HN 0.675 nan 8.300 nan 0.000 0.461 115 Q N 1.804 121.771 119.800 0.278 0.000 2.214 115 Q HA 0.729 5.069 4.340 -0.000 0.000 0.251 115 Q C -1.718 174.357 176.000 0.125 0.000 0.936 115 Q CA -1.197 54.648 55.803 0.069 0.000 0.894 115 Q CB 2.709 31.455 28.738 0.012 0.000 1.252 115 Q HN 0.767 nan 8.270 nan 0.000 0.448 116 L N 1.310 122.468 121.223 -0.108 0.000 2.455 116 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 116 L C -1.762 174.988 176.870 -0.200 0.000 0.968 116 L CA -0.155 54.645 54.840 -0.066 0.000 0.827 116 L CB 2.218 44.291 42.059 0.023 0.000 1.317 116 L HN 0.670 nan 8.230 nan 0.000 0.407 117 M N 5.513 125.067 119.600 -0.077 0.000 2.327 117 M HA 0.695 5.175 4.480 -0.000 0.000 0.298 117 M C -1.287 175.112 176.300 0.165 0.000 1.065 117 M CA -0.913 54.409 55.300 0.036 0.000 0.916 117 M CB 2.271 34.903 32.600 0.054 0.000 1.630 117 M HN 0.452 nan 8.290 nan 0.000 0.442 118 V N 1.621 121.516 119.914 -0.032 0.000 2.735 118 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 118 V C -1.430 174.229 176.094 -0.725 0.000 1.061 118 V CA -0.918 61.126 62.300 -0.426 0.000 0.913 118 V CB 2.145 33.426 31.823 -0.903 0.000 1.005 118 V HN 0.802 nan 8.190 nan 0.000 0.428 119 L N 5.132 125.779 121.223 -0.959 0.000 2.387 119 L HA 0.620 4.960 4.340 -0.000 0.000 0.259 119 L C -1.249 175.436 176.870 -0.309 0.000 1.050 119 L CA -0.286 54.047 54.840 -0.844 0.000 0.922 119 L CB 0.245 41.546 42.059 -1.264 0.000 1.280 119 L HN 0.697 nan 8.230 nan 0.000 0.449 120 Y N 2.503 122.761 120.300 -0.070 0.000 2.316 120 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 120 Y C 1.054 177.156 175.900 0.336 0.000 1.083 120 Y CA -0.704 57.459 58.100 0.105 0.000 1.206 120 Y CB 1.441 39.919 38.460 0.031 0.000 1.195 120 Y HN 0.612 nan 8.280 nan 0.000 0.497 121 G N 2.281 111.473 108.800 0.652 0.000 2.498 121 G HA2 0.413 4.373 3.960 -0.000 0.000 0.312 121 G HA3 0.413 4.373 3.960 -0.000 0.000 0.312 121 G C 0.191 175.439 174.900 0.581 0.000 1.230 121 G CA -0.986 44.491 45.100 0.628 0.000 0.968 121 G HN 0.630 nan 8.290 nan 0.000 0.481 122 R N -0.583 120.043 120.500 0.211 0.000 2.276 122 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 122 R C 0.763 177.179 176.300 0.194 0.000 1.017 122 R CA 0.913 56.977 56.100 -0.059 0.000 1.010 122 R CB -0.132 29.941 30.300 -0.378 0.000 0.900 122 R HN 0.602 nan 8.270 nan 0.000 0.469 123 T N -2.699 111.924 114.554 0.116 0.000 2.908 123 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 123 T C 0.583 175.042 174.700 -0.402 0.000 1.034 123 T CA -1.016 61.001 62.100 -0.138 0.000 1.010 123 T CB 2.506 71.324 68.868 -0.084 0.000 1.068 123 T HN -0.174 nan 8.240 nan 0.000 0.481 124 K N 0.300 120.229 120.400 -0.785 0.000 2.442 124 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 124 K C 0.311 176.764 176.600 -0.246 0.000 1.045 124 K CA 1.161 57.025 56.287 -0.706 0.000 0.937 124 K CB 0.011 32.177 32.500 -0.557 0.000 0.757 124 K HN 0.595 nan 8.250 nan 0.000 0.474 125 D N -1.310 119.002 120.400 -0.146 0.000 2.622 125 D HA 0.379 5.019 4.640 -0.000 0.000 0.255 125 D C -1.437 174.859 176.300 -0.008 0.000 1.246 125 D CA -0.523 53.449 54.000 -0.046 0.000 0.795 125 D CB 1.437 42.207 40.800 -0.050 0.000 1.369 125 D HN -0.186 nan 8.370 nan 0.000 0.425 126 L N 0.580 121.813 121.223 0.016 0.000 2.327 126 L HA 0.450 4.790 4.340 -0.000 0.000 0.258 126 L C 0.502 177.381 176.870 0.014 0.000 1.024 126 L CA -0.994 53.864 54.840 0.030 0.000 0.825 126 L CB 1.966 44.058 42.059 0.054 0.000 1.386 126 L HN 0.458 nan 8.230 nan 0.000 0.417 127 S N -0.493 115.214 115.700 0.013 0.000 2.573 127 S HA 0.052 4.522 4.470 -0.000 0.000 0.277 127 S C 0.962 175.562 174.600 -0.000 0.000 1.346 127 S CA -0.300 57.903 58.200 0.004 0.000 1.034 127 S CB 1.199 64.402 63.200 0.005 0.000 0.879 127 S HN 0.602 nan 8.310 nan 0.000 0.528 128 S N 1.735 117.436 115.700 0.002 0.000 2.400 128 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 128 S C 1.420 176.019 174.600 -0.001 0.000 1.025 128 S CA 1.375 59.578 58.200 0.005 0.000 0.993 128 S CB -0.605 62.599 63.200 0.005 0.000 0.808 128 S HN 0.823 nan 8.310 nan 0.000 0.478 129 D N 1.730 122.124 120.400 -0.011 0.000 2.106 129 D HA -0.126 4.514 4.640 -0.000 0.000 0.191 129 D C 1.901 178.176 176.300 -0.042 0.000 0.997 129 D CA 1.155 55.142 54.000 -0.022 0.000 0.834 129 D CB -0.433 40.353 40.800 -0.023 0.000 0.956 129 D HN 0.388 nan 8.370 nan 0.000 0.448 130 I N 1.046 121.577 120.570 -0.065 0.000 2.142 130 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 130 I C 2.464 178.556 176.117 -0.042 0.000 1.078 130 I CA 1.203 62.425 61.300 -0.129 0.000 1.343 130 I CB -0.229 37.674 38.000 -0.162 0.000 1.046 130 I HN -0.074 nan 8.210 nan 0.000 0.405 131 K N 0.257 120.662 120.400 0.008 0.000 2.103 131 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 131 K C 2.076 178.741 176.600 0.108 0.000 1.048 131 K CA 1.584 57.921 56.287 0.083 0.000 0.930 131 K CB -0.157 32.380 32.500 0.062 0.000 0.716 131 K HN 0.159 nan 8.250 nan 0.000 0.444 132 E N 1.633 121.860 120.200 0.044 0.000 2.072 132 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 132 E C 1.789 178.399 176.600 0.017 0.000 0.985 132 E CA 1.507 57.922 56.400 0.025 0.000 0.801 132 E CB 0.031 29.733 29.700 0.005 0.000 0.750 132 E HN 0.123 nan 8.360 nan 0.000 0.452 133 K N -1.007 119.397 120.400 0.007 0.000 2.057 133 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 133 K C 2.044 178.668 176.600 0.040 0.000 1.049 133 K CA 1.392 57.674 56.287 -0.009 0.000 0.931 133 K CB -0.411 32.047 32.500 -0.069 0.000 0.714 133 K HN 0.184 nan 8.250 nan 0.000 0.440 134 F N 1.148 121.050 119.950 -0.080 0.000 2.084 134 F HA -0.080 4.447 4.527 0.000 0.000 0.296 134 F C 2.000 177.791 175.800 -0.015 0.000 1.111 134 F CA 1.396 59.367 58.000 -0.049 0.000 1.224 134 F CB -0.868 38.100 39.000 -0.053 0.000 0.991 134 F HN 0.075 nan 8.300 nan 0.000 0.471 135 A N 0.632 123.385 122.820 -0.111 0.000 1.927 135 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 135 A C 2.278 179.749 177.584 -0.188 0.000 1.185 135 A CA 2.323 54.243 52.037 -0.195 0.000 0.639 135 A CB -0.866 18.108 19.000 -0.043 0.000 0.820 135 A HN 0.527 nan 8.150 nan 0.000 0.451 136 K N -0.571 119.764 120.400 -0.110 0.000 2.097 136 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 136 K C 1.858 178.401 176.600 -0.095 0.000 1.049 136 K CA 1.372 57.609 56.287 -0.083 0.000 0.933 136 K CB -0.363 32.107 32.500 -0.050 0.000 0.717 136 K HN 0.498 nan 8.250 nan 0.000 0.442 137 L N 0.458 121.620 121.223 -0.101 0.000 2.093 137 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 137 L C 2.570 179.448 176.870 0.013 0.000 1.085 137 L CA 0.766 55.593 54.840 -0.021 0.000 0.755 137 L CB -0.523 41.566 42.059 0.049 0.000 0.904 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 C N 0.114 119.281 119.300 -0.221 0.000 2.429 138 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 138 C C 2.629 177.581 174.990 -0.063 0.000 1.262 138 C CA 0.712 59.609 59.018 -0.202 0.000 1.733 138 C CB -0.761 26.722 27.740 -0.429 0.000 2.010 138 C HN 0.522 nan 8.230 nan 0.000 0.483 139 E N 1.072 121.217 120.200 -0.092 0.000 2.106 139 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 139 E C 2.349 178.913 176.600 -0.060 0.000 0.984 139 E CA 1.250 57.613 56.400 -0.061 0.000 0.806 139 E CB -0.285 29.376 29.700 -0.065 0.000 0.750 139 E HN 0.668 nan 8.360 nan 0.000 0.458 140 A N 1.233 123.995 122.820 -0.097 0.000 2.019 140 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 140 A C 1.468 178.893 177.584 -0.264 0.000 1.164 140 A CA 1.141 53.067 52.037 -0.185 0.000 0.644 140 A CB -0.445 18.406 19.000 -0.247 0.000 0.805 140 A HN 0.271 nan 8.150 nan 0.000 0.449 141 H N -1.204 117.856 119.070 -0.017 0.000 2.538 141 H HA 0.273 4.829 4.556 0.000 0.000 0.286 141 H C 1.526 176.871 175.328 0.028 0.000 1.035 141 H CA 0.477 56.541 56.048 0.027 0.000 1.169 141 H CB -0.172 29.644 29.762 0.089 0.000 1.417 141 H HN 0.617 nan 8.280 nan 0.000 0.567 142 G N 1.482 110.316 108.800 0.057 0.000 2.148 142 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 142 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 142 G C 0.239 175.158 174.900 0.032 0.000 0.981 142 G CA -0.006 45.118 45.100 0.039 0.000 0.670 142 G HN 0.381 nan 8.290 nan 0.000 0.528 143 I N 2.637 123.221 120.570 0.023 0.000 2.297 143 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 143 I C 1.251 177.350 176.117 -0.030 0.000 1.033 143 I CA -0.187 61.109 61.300 -0.006 0.000 1.253 143 I CB 1.103 39.088 38.000 -0.025 0.000 1.396 143 I HN 0.270 nan 8.210 nan 0.000 0.476 144 T N 2.813 117.353 114.554 -0.023 0.000 2.918 144 T HA 0.189 4.539 4.350 -0.000 0.000 0.302 144 T C 1.261 175.942 174.700 -0.031 0.000 1.045 144 T CA -0.547 61.538 62.100 -0.026 0.000 1.114 144 T CB 1.054 69.911 68.868 -0.017 0.000 0.965 144 T HN 0.536 nan 8.240 nan 0.000 0.540 145 R N 1.125 121.607 120.500 -0.030 0.000 2.261 145 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 145 R C 1.310 177.602 176.300 -0.013 0.000 1.141 145 R CA 1.570 57.655 56.100 -0.025 0.000 1.001 145 R CB -0.271 30.017 30.300 -0.019 0.000 0.866 145 R HN 0.734 nan 8.270 nan 0.000 0.468 146 D N 0.111 120.503 120.400 -0.013 0.000 2.269 146 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 146 D C 0.811 177.105 176.300 -0.010 0.000 0.963 146 D CA 0.750 54.744 54.000 -0.009 0.000 0.864 146 D CB -0.054 40.739 40.800 -0.011 0.000 0.936 146 D HN 0.220 nan 8.370 nan 0.000 0.505 147 N N 0.462 119.152 118.700 -0.016 0.000 2.235 147 N HA 0.138 4.878 4.740 -0.000 0.000 0.209 147 N C 0.134 175.639 175.510 -0.009 0.000 1.122 147 N CA 0.022 53.061 53.050 -0.019 0.000 0.845 147 N CB 1.484 39.953 38.487 -0.029 0.000 1.004 147 N HN 0.233 nan 8.380 nan 0.000 0.499 148 I N 1.716 122.288 120.570 0.002 0.000 2.321 148 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 148 I C -0.212 175.938 176.117 0.055 0.000 0.998 148 I CA -0.428 60.892 61.300 0.034 0.000 1.227 148 I CB 1.263 39.272 38.000 0.015 0.000 1.368 148 I HN -0.277 nan 8.210 nan 0.000 0.466 149 I N 5.329 125.946 120.570 0.079 0.000 2.406 149 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 149 I C -0.367 175.806 176.117 0.093 0.000 0.999 149 I CA -0.597 60.746 61.300 0.072 0.000 1.124 149 I CB 1.890 39.924 38.000 0.056 0.000 1.289 149 I HN 0.482 nan 8.210 nan 0.000 0.441 150 D N 7.080 127.529 120.400 0.082 0.000 2.365 150 D HA 0.196 4.836 4.640 -0.000 0.000 0.237 150 D C 0.819 177.171 176.300 0.086 0.000 1.190 150 D CA -0.045 54.003 54.000 0.081 0.000 0.867 150 D CB 1.226 42.064 40.800 0.064 0.000 1.050 150 D HN 0.486 nan 8.370 nan 0.000 0.491 151 L N 2.803 124.092 121.223 0.111 0.000 2.395 151 L HA -0.098 4.242 4.340 -0.000 0.000 0.218 151 L C 2.494 179.427 176.870 0.106 0.000 1.130 151 L CA 0.955 55.885 54.840 0.150 0.000 0.826 151 L CB -0.406 41.799 42.059 0.243 0.000 0.941 151 L HN 0.462 nan 8.230 nan 0.000 0.451 152 T N -2.954 111.646 114.554 0.076 0.000 2.929 152 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 152 T C 1.645 176.356 174.700 0.019 0.000 1.085 152 T CA 0.952 63.075 62.100 0.038 0.000 1.125 152 T CB -0.161 68.721 68.868 0.022 0.000 0.874 152 T HN 0.320 nan 8.240 nan 0.000 0.494 153 K N 1.349 121.767 120.400 0.030 0.000 2.400 153 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 153 K C 1.304 177.914 176.600 0.016 0.000 1.033 153 K CA 0.763 57.062 56.287 0.020 0.000 1.021 153 K CB 0.238 32.753 32.500 0.026 0.000 0.808 153 K HN 0.652 nan 8.250 nan 0.000 0.505 154 T N -1.999 112.569 114.554 0.024 0.000 2.841 154 T HA 0.188 4.538 4.350 -0.000 0.000 0.276 154 T C -0.625 174.049 174.700 -0.044 0.000 1.003 154 T CA -1.077 61.031 62.100 0.013 0.000 0.995 154 T CB 1.502 70.405 68.868 0.059 0.000 1.260 154 T HN -0.109 nan 8.240 nan 0.000 0.581 155 D N -0.656 119.699 120.400 -0.075 0.000 2.351 155 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 155 D C 0.176 176.188 176.300 -0.479 0.000 1.137 155 D CA -0.259 53.632 54.000 -0.181 0.000 0.879 155 D CB 0.585 41.312 40.800 -0.120 0.000 1.181 155 D HN 0.505 nan 8.370 nan 0.000 0.448 156 R N 3.017 123.131 120.500 -0.644 0.000 2.816 156 R HA 0.242 4.582 4.340 -0.000 0.000 0.382 156 R C -0.124 175.589 176.300 -0.979 0.000 1.140 156 R CA -0.436 54.824 56.100 -1.400 0.000 1.050 156 R CB -0.328 29.649 30.300 -0.539 0.000 1.396 156 R HN 0.545 nan 8.270 nan 0.000 0.583 157 c N 1.049 119.269 118.600 -0.633 0.000 4.274 157 c HA -0.187 4.383 4.570 -0.000 0.000 0.297 157 c C 0.927 174.964 174.090 -0.088 0.000 1.446 157 c CA 0.297 56.510 56.329 -0.193 0.000 2.016 157 c CB -2.696 39.834 42.510 0.033 0.000 1.273 157 c HN 0.546 nan 8.230 nan 0.000 0.782 158 L N 0.000 121.160 121.223 -0.104 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 158 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502