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 1jeb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VSGLWGKVNA DEVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNAKV KAHGKKVITA FNDGLNHLDS LKGTFASLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK DFTPAAQAAF QKVVAGVAAA LAH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 H N 2.354 121.408 119.070 -0.026 0.000 2.508 2 H HA 0.872 5.426 4.556 -0.003 0.000 0.344 2 H C -1.304 174.000 175.328 -0.040 0.000 1.192 2 H CA -0.349 55.681 56.048 -0.031 0.000 1.290 2 H CB 2.106 31.854 29.762 -0.023 0.000 1.571 2 H HN 0.389 nan 8.280 nan 0.000 0.555 3 L N 2.608 123.520 121.223 -0.519 0.000 2.505 3 L HA 0.143 4.481 4.340 -0.003 0.000 0.266 3 L C 0.184 176.934 176.870 -0.200 0.000 0.954 3 L CA -0.984 53.733 54.840 -0.205 0.000 0.852 3 L CB 2.219 44.149 42.059 -0.215 0.000 1.282 3 L HN 0.703 nan 8.230 nan 0.000 0.403 4 T N -3.093 111.489 114.554 0.047 0.000 2.932 4 T HA 0.048 4.397 4.350 -0.003 0.000 0.312 4 T C 0.798 175.486 174.700 -0.020 0.000 1.071 4 T CA -0.533 61.613 62.100 0.077 0.000 1.128 4 T CB 0.875 69.781 68.868 0.064 0.000 0.984 4 T HN 0.572 nan 8.240 nan 0.000 0.549 5 D N 2.412 122.805 120.400 -0.013 0.000 2.133 5 D HA -0.190 4.448 4.640 -0.003 0.000 0.195 5 D C 2.375 178.657 176.300 -0.030 0.000 0.997 5 D CA 1.694 55.674 54.000 -0.034 0.000 0.840 5 D CB -0.754 40.037 40.800 -0.015 0.000 0.947 5 D HN 0.799 nan 8.370 nan 0.000 0.452 6 A N 1.188 124.000 122.820 -0.013 0.000 1.948 6 A HA -0.267 4.052 4.320 -0.003 0.000 0.220 6 A C 2.131 179.699 177.584 -0.025 0.000 1.177 6 A CA 1.841 53.871 52.037 -0.012 0.000 0.636 6 A CB -0.569 18.430 19.000 -0.003 0.000 0.815 6 A HN 0.256 nan 8.150 nan 0.000 0.449 7 E N -0.477 119.700 120.200 -0.038 0.000 2.051 7 E HA -0.120 4.228 4.350 -0.003 0.000 0.189 7 E C 2.033 178.571 176.600 -0.103 0.000 0.979 7 E CA 1.032 57.391 56.400 -0.068 0.000 0.803 7 E CB -0.128 29.531 29.700 -0.068 0.000 0.761 7 E HN 0.582 nan 8.360 nan 0.000 0.451 8 K N 0.767 121.105 120.400 -0.104 0.000 2.127 8 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 8 K C 2.129 178.675 176.600 -0.090 0.000 1.047 8 K CA 1.290 57.505 56.287 -0.121 0.000 0.927 8 K CB -0.213 32.221 32.500 -0.110 0.000 0.716 8 K HN 0.068 nan 8.250 nan 0.000 0.450 9 A N 1.646 124.434 122.820 -0.054 0.000 1.832 9 A HA -0.100 4.219 4.320 -0.003 0.000 0.214 9 A C 2.455 180.036 177.584 -0.005 0.000 1.200 9 A CA 1.780 53.804 52.037 -0.021 0.000 0.610 9 A CB -1.010 17.986 19.000 -0.007 0.000 0.842 9 A HN 0.314 nan 8.150 nan 0.000 0.444 10 A N -0.488 122.325 122.820 -0.012 0.000 1.896 10 A HA -0.189 4.130 4.320 -0.003 0.000 0.220 10 A C 2.252 179.856 177.584 0.033 0.000 1.206 10 A CA 2.519 54.571 52.037 0.024 0.000 0.647 10 A CB -1.353 17.646 19.000 -0.002 0.000 0.828 10 A HN 0.584 nan 8.150 nan 0.000 0.455 11 V N -0.238 119.579 119.914 -0.161 0.000 2.332 11 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 11 V C 2.784 178.889 176.094 0.019 0.000 1.055 11 V CA 2.377 64.460 62.300 -0.362 0.000 1.038 11 V CB -0.870 30.587 31.823 -0.609 0.000 0.651 11 V HN 0.595 nan 8.190 nan 0.000 0.450 12 S N 0.375 116.085 115.700 0.017 0.000 2.355 12 S HA -0.093 4.375 4.470 -0.003 0.000 0.222 12 S C 2.020 176.725 174.600 0.175 0.000 1.031 12 S CA 1.381 59.636 58.200 0.093 0.000 0.993 12 S CB -0.689 62.529 63.200 0.031 0.000 0.859 12 S HN 0.681 nan 8.310 nan 0.000 0.453 13 G N 1.967 110.854 108.800 0.145 0.000 2.505 13 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.214 13 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.214 13 G C 1.308 176.340 174.900 0.219 0.000 1.237 13 G CA 0.583 45.773 45.100 0.150 0.000 0.802 13 G HN 0.409 nan 8.290 nan 0.000 0.549 14 L N -0.610 120.785 121.223 0.287 0.000 2.089 14 L HA -0.158 4.181 4.340 -0.003 0.000 0.213 14 L C 2.604 179.727 176.870 0.421 0.000 1.079 14 L CA 1.289 56.347 54.840 0.364 0.000 0.758 14 L CB -0.367 42.005 42.059 0.522 0.000 0.891 14 L HN 0.513 nan 8.230 nan 0.000 0.433 15 W N 0.812 122.325 121.300 0.355 0.000 2.699 15 W HA -0.071 4.587 4.660 -0.003 0.000 0.249 15 W C 1.736 178.358 176.519 0.171 0.000 1.280 15 W CA 0.993 58.525 57.345 0.313 0.000 1.345 15 W CB 0.045 29.728 29.460 0.372 0.000 1.128 15 W HN 0.171 nan 8.180 nan 0.000 0.642 16 G N 0.746 109.630 108.800 0.140 0.000 2.459 16 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.213 16 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.213 16 G C 1.451 176.322 174.900 -0.048 0.000 1.155 16 G CA 0.258 45.363 45.100 0.009 0.000 0.811 16 G HN 0.173 nan 8.290 nan 0.000 0.534 17 K N -0.220 120.183 120.400 0.004 0.000 2.442 17 K HA 0.143 4.461 4.320 -0.003 0.000 0.198 17 K C 0.505 177.068 176.600 -0.062 0.000 1.042 17 K CA -0.086 56.195 56.287 -0.011 0.000 0.958 17 K CB 0.252 32.773 32.500 0.035 0.000 0.766 17 K HN 0.227 nan 8.250 nan 0.000 0.474 18 V N 1.519 121.353 119.914 -0.133 0.000 2.850 18 V HA 0.148 4.267 4.120 -0.003 0.000 0.315 18 V C -0.686 175.253 176.094 -0.258 0.000 1.064 18 V CA -1.066 61.129 62.300 -0.175 0.000 0.979 18 V CB 1.747 33.442 31.823 -0.212 0.000 1.039 18 V HN 0.171 nan 8.190 nan 0.000 0.452 19 N N 3.991 122.589 118.700 -0.170 0.000 2.482 19 N HA 0.238 4.977 4.740 -0.003 0.000 0.242 19 N C 0.841 176.230 175.510 -0.201 0.000 1.100 19 N CA 0.516 53.467 53.050 -0.164 0.000 0.946 19 N CB 1.388 39.812 38.487 -0.105 0.000 1.227 19 N HN 0.820 nan 8.380 nan 0.000 0.508 20 A N 4.062 126.683 122.820 -0.332 0.000 1.881 20 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 20 A C 1.618 179.156 177.584 -0.076 0.000 1.215 20 A CA 1.896 53.745 52.037 -0.313 0.000 0.648 20 A CB -0.500 18.382 19.000 -0.197 0.000 0.832 20 A HN 0.659 nan 8.150 nan 0.000 0.455 21 D N -0.463 119.917 120.400 -0.033 0.000 2.158 21 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 21 D C 1.957 178.261 176.300 0.006 0.000 0.995 21 D CA 1.622 55.625 54.000 0.005 0.000 0.846 21 D CB -0.401 40.400 40.800 0.002 0.000 0.941 21 D HN 0.727 nan 8.370 nan 0.000 0.456 22 E N 0.007 120.208 120.200 0.001 0.000 2.072 22 E HA -0.092 4.257 4.350 -0.003 0.000 0.191 22 E C 2.331 178.964 176.600 0.054 0.000 0.985 22 E CA 0.479 56.902 56.400 0.040 0.000 0.801 22 E CB 0.112 29.849 29.700 0.060 0.000 0.750 22 E HN 0.104 nan 8.360 nan 0.000 0.452 23 V N 1.249 121.165 119.914 0.004 0.000 2.231 23 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 23 V C 2.445 178.497 176.094 -0.070 0.000 1.054 23 V CA 2.181 64.412 62.300 -0.115 0.000 1.015 23 V CB -1.238 30.487 31.823 -0.163 0.000 0.638 23 V HN 0.427 nan 8.190 nan 0.000 0.444 24 G N -0.113 108.678 108.800 -0.014 0.000 2.476 24 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.218 24 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.218 24 G C 1.615 176.514 174.900 -0.002 0.000 1.164 24 G CA 1.086 46.185 45.100 -0.002 0.000 0.768 24 G HN 0.628 nan 8.290 nan 0.000 0.560 25 G N 0.332 109.139 108.800 0.012 0.000 2.408 25 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.217 25 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.217 25 G C 1.650 176.550 174.900 0.001 0.000 1.150 25 G CA 1.021 46.132 45.100 0.018 0.000 0.776 25 G HN 0.541 nan 8.290 nan 0.000 0.542 26 E N 0.383 120.581 120.200 -0.002 0.000 2.158 26 E HA 0.126 4.474 4.350 -0.003 0.000 0.191 26 E C 2.857 179.433 176.600 -0.041 0.000 0.982 26 E CA 0.492 56.890 56.400 -0.004 0.000 0.823 26 E CB -0.042 29.680 29.700 0.038 0.000 0.766 26 E HN 0.402 nan 8.360 nan 0.000 0.468 27 A N 1.626 124.408 122.820 -0.065 0.000 1.898 27 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 27 A C 2.149 179.699 177.584 -0.056 0.000 1.181 27 A CA 0.712 52.700 52.037 -0.081 0.000 0.620 27 A CB -0.554 18.377 19.000 -0.114 0.000 0.819 27 A HN 0.219 nan 8.150 nan 0.000 0.442 28 L N -0.523 120.673 121.223 -0.045 0.000 2.017 28 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 28 L C 2.567 179.384 176.870 -0.089 0.000 1.073 28 L CA 1.735 56.542 54.840 -0.056 0.000 0.745 28 L CB -0.865 41.166 42.059 -0.046 0.000 0.894 28 L HN 0.462 nan 8.230 nan 0.000 0.432 29 G N -0.413 108.344 108.800 -0.072 0.000 2.446 29 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.217 29 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.217 29 G C 1.625 176.476 174.900 -0.081 0.000 1.168 29 G CA 0.648 45.703 45.100 -0.076 0.000 0.771 29 G HN 0.340 nan 8.290 nan 0.000 0.551 30 R N -0.598 119.858 120.500 -0.073 0.000 2.096 30 R HA -0.004 4.334 4.340 -0.003 0.000 0.235 30 R C 2.491 178.735 176.300 -0.094 0.000 1.127 30 R CA 1.055 57.100 56.100 -0.092 0.000 0.968 30 R CB -0.479 29.769 30.300 -0.087 0.000 0.861 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 1.048 122.248 121.223 -0.038 0.000 2.017 31 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 31 L C 1.940 178.793 176.870 -0.027 0.000 1.073 31 L CA 1.711 56.578 54.840 0.044 0.000 0.745 31 L CB -0.277 41.800 42.059 0.031 0.000 0.894 31 L HN 0.134 nan 8.230 nan 0.000 0.432 32 L N -1.861 119.312 121.223 -0.084 0.000 2.141 32 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 32 L C 2.289 179.083 176.870 -0.127 0.000 1.094 32 L CA 0.669 55.448 54.840 -0.101 0.000 0.763 32 L CB -0.556 41.431 42.059 -0.119 0.000 0.908 32 L HN 0.153 nan 8.230 nan 0.000 0.437 33 V N -1.057 118.773 119.914 -0.140 0.000 2.379 33 V HA -0.147 3.972 4.120 -0.003 0.000 0.243 33 V C 2.311 178.265 176.094 -0.234 0.000 1.035 33 V CA 1.071 63.281 62.300 -0.150 0.000 1.035 33 V CB 0.139 31.887 31.823 -0.124 0.000 0.673 33 V HN 0.145 nan 8.190 nan 0.000 0.457 34 V N -1.209 118.493 119.914 -0.354 0.000 2.626 34 V HA -0.132 3.986 4.120 -0.003 0.000 0.252 34 V C 0.720 176.281 176.094 -0.888 0.000 1.067 34 V CA 1.356 63.282 62.300 -0.623 0.000 1.081 34 V CB -0.661 30.667 31.823 -0.826 0.000 0.686 34 V HN 0.638 nan 8.190 nan 0.000 0.468 35 Y N -0.024 120.036 120.300 -0.400 0.000 2.658 35 Y HA 0.373 4.921 4.550 -0.003 0.000 0.362 35 Y C -1.465 173.946 175.900 -0.814 0.000 1.017 35 Y CA -2.996 54.568 58.100 -0.893 0.000 1.134 35 Y CB 0.315 38.054 38.460 -1.202 0.000 1.144 35 Y HN 0.097 nan 8.280 nan 0.000 0.655 36 P HA -0.252 nan 4.420 nan 0.000 0.218 36 P C 1.146 178.448 177.300 0.004 0.000 1.147 36 P CA 2.038 65.083 63.100 -0.091 0.000 0.827 36 P CB -0.009 31.704 31.700 0.021 0.000 0.778 37 W N 1.087 122.455 121.300 0.113 0.000 2.519 37 W HA -0.028 4.631 4.660 -0.001 0.000 0.266 37 W C 1.731 178.336 176.519 0.143 0.000 1.253 37 W CA 1.582 58.981 57.345 0.091 0.000 1.274 37 W CB -2.347 27.157 29.460 0.074 0.000 1.114 37 W HN -0.057 nan 8.180 nan 0.000 0.596 38 T N -1.467 112.950 114.554 -0.228 0.000 3.051 38 T HA -0.163 4.185 4.350 -0.003 0.000 0.269 38 T C 1.491 176.375 174.700 0.307 0.000 1.127 38 T CA 1.503 63.673 62.100 0.117 0.000 1.107 38 T CB -0.501 68.335 68.868 -0.053 0.000 0.898 38 T HN 0.481 nan 8.240 nan 0.000 0.517 39 Q N 0.538 120.443 119.800 0.176 0.000 2.224 39 Q HA 0.016 4.355 4.340 -0.003 0.000 0.203 39 Q C 2.430 178.516 176.000 0.142 0.000 0.970 39 Q CA 0.809 56.736 55.803 0.207 0.000 0.865 39 Q CB -0.243 28.552 28.738 0.095 0.000 0.922 39 Q HN 0.594 nan 8.270 nan 0.000 0.445 40 R N 0.217 120.742 120.500 0.041 0.000 2.170 40 R HA -0.195 4.143 4.340 -0.003 0.000 0.242 40 R C 0.642 176.750 176.300 -0.320 0.000 1.145 40 R CA 1.366 57.369 56.100 -0.162 0.000 0.984 40 R CB -0.018 30.112 30.300 -0.284 0.000 0.869 40 R HN 0.303 nan 8.270 nan 0.000 0.455 41 Y N -1.442 118.680 120.300 -0.296 0.000 2.470 41 Y HA 0.179 4.727 4.550 -0.003 0.000 0.284 41 Y C -0.225 175.091 175.900 -0.973 0.000 1.188 41 Y CA -0.212 57.517 58.100 -0.619 0.000 1.269 41 Y CB 0.433 38.398 38.460 -0.825 0.000 1.094 41 Y HN -0.038 nan 8.280 nan 0.000 0.518 42 F N -1.260 118.650 119.950 -0.066 0.000 2.619 42 F HA 0.287 4.813 4.527 -0.003 0.000 0.382 42 F C 0.441 176.212 175.800 -0.049 0.000 1.466 42 F CA -1.234 56.623 58.000 -0.239 0.000 1.137 42 F CB 0.100 38.707 39.000 -0.654 0.000 1.205 42 F HN -0.101 nan 8.300 nan 0.000 0.525 43 D N -0.169 120.303 120.400 0.120 0.000 2.178 43 D HA -0.137 4.501 4.640 -0.003 0.000 0.201 43 D C 2.112 178.524 176.300 0.186 0.000 0.980 43 D CA 1.521 55.593 54.000 0.120 0.000 0.842 43 D CB 0.176 41.012 40.800 0.061 0.000 0.948 43 D HN 0.126 nan 8.370 nan 0.000 0.472 44 S N 0.182 116.038 115.700 0.260 0.000 2.356 44 S HA -0.151 4.318 4.470 -0.003 0.000 0.223 44 S C 1.507 176.304 174.600 0.329 0.000 1.032 44 S CA 0.580 58.947 58.200 0.278 0.000 1.005 44 S CB -0.461 62.919 63.200 0.300 0.000 0.867 44 S HN 0.226 nan 8.310 nan 0.000 0.449 45 F N 2.343 122.350 119.950 0.094 0.000 2.481 45 F HA 0.085 4.611 4.527 -0.002 0.000 0.297 45 F C 1.993 177.816 175.800 0.038 0.000 1.095 45 F CA 0.474 58.509 58.000 0.058 0.000 1.465 45 F CB -1.447 37.577 39.000 0.039 0.000 1.098 45 F HN 0.411 nan 8.300 nan 0.000 0.585 46 G N -0.287 108.644 108.800 0.218 0.000 2.545 46 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.240 46 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.240 46 G C -0.668 174.295 174.900 0.106 0.000 1.172 46 G CA -0.192 44.983 45.100 0.124 0.000 0.949 46 G HN 0.265 nan 8.290 nan 0.000 0.574 47 D N 1.308 121.753 120.400 0.076 0.000 2.344 47 D HA 0.494 5.132 4.640 -0.003 0.000 0.253 47 D C 1.084 177.417 176.300 0.054 0.000 1.255 47 D CA 0.167 54.200 54.000 0.056 0.000 0.894 47 D CB 0.056 40.879 40.800 0.038 0.000 1.067 47 D HN 0.447 nan 8.370 nan 0.000 0.492 48 L N 3.070 124.322 121.223 0.048 0.000 3.289 48 L HA 0.103 4.442 4.340 -0.003 0.000 0.291 48 L C 1.695 178.576 176.870 0.018 0.000 1.279 48 L CA -0.182 54.677 54.840 0.031 0.000 1.025 48 L CB 0.244 42.323 42.059 0.034 0.000 1.413 48 L HN 0.379 nan 8.230 nan 0.000 0.593 49 S N -1.241 114.471 115.700 0.019 0.000 2.474 49 S HA -0.011 4.457 4.470 -0.003 0.000 0.235 49 S C 0.836 175.438 174.600 0.004 0.000 0.997 49 S CA 0.482 58.690 58.200 0.014 0.000 0.949 49 S CB -0.176 63.033 63.200 0.015 0.000 0.766 49 S HN 0.485 nan 8.310 nan 0.000 0.517 50 S N -1.423 114.276 115.700 -0.001 0.000 2.615 50 S HA 0.812 5.280 4.470 -0.003 0.000 0.269 50 S C 0.683 175.273 174.600 -0.017 0.000 1.161 50 S CA -0.510 57.684 58.200 -0.009 0.000 0.817 50 S CB 0.961 64.157 63.200 -0.006 0.000 1.131 50 S HN 0.376 nan 8.310 nan 0.000 0.467 51 A N 2.199 125.004 122.820 -0.025 0.000 1.841 51 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 51 A C 2.485 180.055 177.584 -0.023 0.000 1.199 51 A CA 2.811 54.828 52.037 -0.033 0.000 0.621 51 A CB -1.897 17.079 19.000 -0.040 0.000 0.835 51 A HN 1.801 nan 8.150 nan 0.000 0.445 52 S N 0.402 116.092 115.700 -0.017 0.000 2.374 52 S HA -0.113 4.355 4.470 -0.003 0.000 0.227 52 S C 2.109 176.705 174.600 -0.006 0.000 1.037 52 S CA 1.892 60.086 58.200 -0.010 0.000 1.024 52 S CB -0.917 62.279 63.200 -0.008 0.000 0.861 52 S HN 1.081 nan 8.310 nan 0.000 0.456 53 A N 2.028 124.845 122.820 -0.004 0.000 1.877 53 A HA 0.066 4.385 4.320 -0.003 0.000 0.216 53 A C 2.301 179.888 177.584 0.005 0.000 1.186 53 A CA 1.556 53.595 52.037 0.003 0.000 0.620 53 A CB -0.908 18.095 19.000 0.006 0.000 0.822 53 A HN 0.594 nan 8.150 nan 0.000 0.443 54 I N -0.555 120.013 120.570 -0.004 0.000 2.163 54 I HA -0.276 3.893 4.170 -0.003 0.000 0.243 54 I C 2.346 178.458 176.117 -0.009 0.000 1.085 54 I CA 1.244 62.538 61.300 -0.010 0.000 1.347 54 I CB -0.294 37.687 38.000 -0.033 0.000 1.044 54 I HN 0.267 nan 8.210 nan 0.000 0.408 55 M N -0.038 119.554 119.600 -0.013 0.000 2.460 55 M HA -0.023 4.455 4.480 -0.003 0.000 0.263 55 M C 1.908 178.209 176.300 0.002 0.000 1.071 55 M CA 1.094 56.390 55.300 -0.007 0.000 1.096 55 M CB -1.291 31.305 32.600 -0.007 0.000 1.408 55 M HN 0.294 nan 8.290 nan 0.000 0.463 56 G N -0.280 108.522 108.800 0.004 0.000 3.159 56 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.232 56 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.232 56 G C 0.422 175.330 174.900 0.013 0.000 1.116 56 G CA -0.315 44.789 45.100 0.006 0.000 0.767 56 G HN 0.353 nan 8.290 nan 0.000 0.547 57 N N 1.515 120.228 118.700 0.022 0.000 2.431 57 N HA 0.241 4.980 4.740 -0.003 0.000 0.265 57 N C 1.547 177.078 175.510 0.035 0.000 1.184 57 N CA 0.406 53.479 53.050 0.038 0.000 0.943 57 N CB 1.562 40.089 38.487 0.067 0.000 1.080 57 N HN 0.018 nan 8.380 nan 0.000 0.477 58 A N 5.526 128.355 122.820 0.014 0.000 1.883 58 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 58 A C 1.974 179.545 177.584 -0.021 0.000 1.186 58 A CA 1.491 53.526 52.037 -0.004 0.000 0.624 58 A CB -0.264 18.725 19.000 -0.018 0.000 0.822 58 A HN 0.821 nan 8.150 nan 0.000 0.444 59 K N -0.527 119.834 120.400 -0.066 0.000 2.209 59 K HA -0.031 4.287 4.320 -0.003 0.000 0.204 59 K C 1.759 178.329 176.600 -0.050 0.000 1.048 59 K CA 1.224 57.362 56.287 -0.247 0.000 0.940 59 K CB -0.264 31.913 32.500 -0.539 0.000 0.729 59 K HN 0.330 nan 8.250 nan 0.000 0.451 60 V N 1.711 121.757 119.914 0.219 0.000 2.379 60 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 60 V C 1.921 178.114 176.094 0.165 0.000 1.044 60 V CA 1.629 64.104 62.300 0.291 0.000 1.036 60 V CB -0.295 31.599 31.823 0.119 0.000 0.664 60 V HN 0.264 nan 8.190 nan 0.000 0.453 61 K N 0.579 121.033 120.400 0.089 0.000 2.097 61 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 61 K C 2.296 178.937 176.600 0.069 0.000 1.050 61 K CA 1.389 57.712 56.287 0.060 0.000 0.938 61 K CB -0.407 32.111 32.500 0.031 0.000 0.718 61 K HN 0.450 nan 8.250 nan 0.000 0.442 62 A N 0.978 123.836 122.820 0.063 0.000 1.902 62 A HA -0.220 4.099 4.320 -0.003 0.000 0.217 62 A C 1.948 179.599 177.584 0.112 0.000 1.181 62 A CA 1.738 53.807 52.037 0.054 0.000 0.623 62 A CB -0.684 18.319 19.000 0.005 0.000 0.818 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.490 118.634 119.070 0.090 0.000 2.428 63 H HA 0.050 4.604 4.556 -0.003 0.000 0.296 63 H C 2.147 177.556 175.328 0.136 0.000 1.062 63 H CA 1.432 57.582 56.048 0.169 0.000 1.350 63 H CB -0.429 29.557 29.762 0.374 0.000 1.403 63 H HN 0.360 nan 8.280 nan 0.000 0.533 64 G N 0.523 109.398 108.800 0.126 0.000 2.450 64 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.220 64 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.220 64 G C 1.691 176.606 174.900 0.026 0.000 1.130 64 G CA 0.729 45.860 45.100 0.051 0.000 0.760 64 G HN 0.391 nan 8.290 nan 0.000 0.557 65 K N 0.647 121.066 120.400 0.032 0.000 2.032 65 K HA -0.110 4.209 4.320 -0.003 0.000 0.209 65 K C 2.456 179.076 176.600 0.034 0.000 1.048 65 K CA 1.392 57.702 56.287 0.038 0.000 0.927 65 K CB -0.174 32.347 32.500 0.035 0.000 0.712 65 K HN 0.254 nan 8.250 nan 0.000 0.441 66 K N 0.127 120.513 120.400 -0.022 0.000 2.097 66 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 66 K C 2.050 178.646 176.600 -0.007 0.000 1.050 66 K CA 1.100 57.368 56.287 -0.032 0.000 0.938 66 K CB 0.018 32.457 32.500 -0.102 0.000 0.718 66 K HN -0.017 nan 8.250 nan 0.000 0.442 67 V N 1.461 121.342 119.914 -0.057 0.000 2.358 67 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 67 V C 2.133 178.315 176.094 0.147 0.000 1.047 67 V CA 1.295 63.618 62.300 0.038 0.000 1.035 67 V CB -0.268 31.567 31.823 0.021 0.000 0.658 67 V HN 0.231 nan 8.190 nan 0.000 0.452 68 I N -0.107 120.550 120.570 0.145 0.000 2.546 68 I HA -0.139 4.030 4.170 -0.003 0.000 0.255 68 I C 2.279 178.600 176.117 0.341 0.000 1.163 68 I CA 1.638 63.097 61.300 0.266 0.000 1.457 68 I CB -0.334 37.802 38.000 0.226 0.000 1.092 68 I HN 0.264 nan 8.210 nan 0.000 0.434 69 T N 0.552 115.237 114.554 0.218 0.000 2.737 69 T HA -0.070 4.278 4.350 -0.003 0.000 0.265 69 T C 2.002 176.809 174.700 0.178 0.000 1.038 69 T CA 1.364 63.575 62.100 0.185 0.000 1.144 69 T CB -0.516 68.419 68.868 0.113 0.000 0.866 69 T HN 0.449 nan 8.240 nan 0.000 0.434 70 A N 1.201 124.134 122.820 0.188 0.000 1.877 70 A HA -0.061 4.258 4.320 -0.003 0.000 0.216 70 A C 2.040 179.808 177.584 0.307 0.000 1.186 70 A CA 1.548 53.714 52.037 0.214 0.000 0.620 70 A CB -1.115 18.052 19.000 0.278 0.000 0.822 70 A HN 0.514 nan 8.150 nan 0.000 0.443 71 F N 1.435 121.500 119.950 0.192 0.000 2.126 71 F HA -0.270 4.255 4.527 -0.003 0.000 0.299 71 F C 1.996 177.817 175.800 0.034 0.000 1.096 71 F CA 2.172 60.255 58.000 0.139 0.000 1.255 71 F CB -0.287 38.736 39.000 0.038 0.000 0.997 71 F HN 0.367 nan 8.300 nan 0.000 0.479 72 N N 0.389 119.141 118.700 0.086 0.000 2.166 72 N HA -0.233 4.506 4.740 -0.003 0.000 0.186 72 N C 1.598 176.999 175.510 -0.181 0.000 1.019 72 N CA 1.711 54.730 53.050 -0.052 0.000 0.856 72 N CB -0.513 38.124 38.487 0.249 0.000 0.993 72 N HN 0.429 nan 8.380 nan 0.000 0.426 73 D N -0.871 119.458 120.400 -0.118 0.000 2.084 73 D HA -0.059 4.579 4.640 -0.003 0.000 0.194 73 D C 1.940 178.046 176.300 -0.324 0.000 0.990 73 D CA 1.659 55.535 54.000 -0.207 0.000 0.826 73 D CB -0.867 39.847 40.800 -0.143 0.000 0.971 73 D HN 0.367 nan 8.370 nan 0.000 0.453 74 G N -0.137 108.495 108.800 -0.281 0.000 2.470 74 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.220 74 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.220 74 G C 1.467 176.205 174.900 -0.269 0.000 1.121 74 G CA 0.614 45.593 45.100 -0.203 0.000 0.766 74 G HN 0.341 nan 8.290 nan 0.000 0.553 75 L N 0.634 121.585 121.223 -0.453 0.000 2.313 75 L HA 0.198 4.536 4.340 -0.003 0.000 0.214 75 L C 1.731 178.363 176.870 -0.397 0.000 1.119 75 L CA 1.012 55.535 54.840 -0.528 0.000 0.809 75 L CB -0.230 41.378 42.059 -0.751 0.000 0.933 75 L HN 0.075 nan 8.230 nan 0.000 0.449 76 N N -1.267 117.156 118.700 -0.461 0.000 2.353 76 N HA 0.030 4.768 4.740 -0.003 0.000 0.185 76 N C -0.127 175.030 175.510 -0.589 0.000 1.098 76 N CA 0.375 53.108 53.050 -0.529 0.000 0.872 76 N CB 0.125 38.217 38.487 -0.658 0.000 0.970 76 N HN 0.416 nan 8.380 nan 0.000 0.467 77 H N 0.119 119.090 119.070 -0.164 0.000 2.716 77 H HA 0.255 4.809 4.556 -0.003 0.000 0.230 77 H C 0.989 176.236 175.328 -0.135 0.000 1.401 77 H CA -0.271 55.689 56.048 -0.147 0.000 1.168 77 H CB -0.127 29.534 29.762 -0.167 0.000 1.935 77 H HN -0.014 nan 8.280 nan 0.000 0.538 78 L N -0.259 120.924 121.223 -0.065 0.000 2.633 78 L HA -0.058 4.281 4.340 -0.003 0.000 0.235 78 L C 1.005 177.846 176.870 -0.049 0.000 1.163 78 L CA 0.928 55.722 54.840 -0.078 0.000 0.859 78 L CB 0.120 42.100 42.059 -0.132 0.000 0.973 78 L HN 0.211 nan 8.230 nan 0.000 0.451 79 D N -1.361 119.022 120.400 -0.030 0.000 2.417 79 D HA 0.051 4.690 4.640 -0.003 0.000 0.207 79 D C 1.026 177.306 176.300 -0.033 0.000 1.075 79 D CA 0.600 54.581 54.000 -0.032 0.000 0.851 79 D CB 0.720 41.499 40.800 -0.034 0.000 0.976 79 D HN 0.301 nan 8.370 nan 0.000 0.505 80 S N 0.498 116.178 115.700 -0.033 0.000 2.740 80 S HA 0.156 4.624 4.470 -0.003 0.000 0.244 80 S C 1.357 175.923 174.600 -0.058 0.000 1.101 80 S CA -0.455 57.707 58.200 -0.063 0.000 1.123 80 S CB 0.024 63.157 63.200 -0.111 0.000 1.012 80 S HN -0.081 nan 8.310 nan 0.000 0.491 81 L N 0.953 122.174 121.223 -0.004 0.000 2.127 81 L HA -0.063 4.276 4.340 -0.003 0.000 0.211 81 L C 2.388 179.300 176.870 0.070 0.000 1.089 81 L CA 1.485 56.383 54.840 0.097 0.000 0.757 81 L CB -1.421 40.736 42.059 0.164 0.000 0.899 81 L HN 0.391 nan 8.230 nan 0.000 0.434 82 K N 0.413 120.788 120.400 -0.042 0.000 2.000 82 K HA -0.186 4.133 4.320 -0.003 0.000 0.218 82 K C 2.094 178.645 176.600 -0.081 0.000 1.053 82 K CA 1.862 58.075 56.287 -0.124 0.000 0.946 82 K CB -1.172 31.221 32.500 -0.180 0.000 0.723 82 K HN 0.409 nan 8.250 nan 0.000 0.446 83 G N 0.232 108.977 108.800 -0.091 0.000 2.430 83 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.216 83 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.216 83 G C 1.547 176.375 174.900 -0.121 0.000 1.146 83 G CA 1.020 46.066 45.100 -0.089 0.000 0.793 83 G HN 0.276 nan 8.290 nan 0.000 0.537 84 T N 1.133 115.570 114.554 -0.194 0.000 2.665 84 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 84 T C 1.706 176.134 174.700 -0.452 0.000 1.035 84 T CA 1.218 63.096 62.100 -0.371 0.000 1.151 84 T CB -0.301 68.240 68.868 -0.545 0.000 0.862 84 T HN 0.269 nan 8.240 nan 0.000 0.438 85 F N 0.493 120.406 119.950 -0.062 0.000 2.695 85 F HA 0.524 5.050 4.527 -0.002 0.000 0.303 85 F C 2.155 177.924 175.800 -0.052 0.000 1.091 85 F CA -0.506 57.454 58.000 -0.066 0.000 1.300 85 F CB -0.641 38.289 39.000 -0.115 0.000 1.071 85 F HN 0.074 nan 8.300 nan 0.000 0.578 86 A N -0.120 122.748 122.820 0.080 0.000 1.903 86 A HA -0.315 4.004 4.320 -0.003 0.000 0.219 86 A C 2.507 180.132 177.584 0.070 0.000 1.191 86 A CA 2.464 54.536 52.037 0.058 0.000 0.638 86 A CB -1.283 17.726 19.000 0.016 0.000 0.823 86 A HN 0.335 nan 8.150 nan 0.000 0.451 87 S N -0.636 115.096 115.700 0.054 0.000 2.359 87 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 87 S C 1.969 176.630 174.600 0.103 0.000 1.035 87 S CA 1.609 59.845 58.200 0.059 0.000 1.018 87 S CB -0.516 62.706 63.200 0.036 0.000 0.876 87 S HN 0.485 nan 8.310 nan 0.000 0.448 88 L N 0.894 122.211 121.223 0.156 0.000 2.046 88 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 88 L C 2.906 179.976 176.870 0.334 0.000 1.077 88 L CA 1.410 56.413 54.840 0.272 0.000 0.747 88 L CB -0.877 41.387 42.059 0.341 0.000 0.896 88 L HN 0.409 nan 8.230 nan 0.000 0.432 89 S N 0.097 115.893 115.700 0.161 0.000 2.369 89 S HA -0.337 4.131 4.470 -0.003 0.000 0.225 89 S C 1.951 176.646 174.600 0.158 0.000 1.043 89 S CA 2.230 60.488 58.200 0.096 0.000 1.074 89 S CB -0.235 63.003 63.200 0.063 0.000 0.962 89 S HN 0.497 nan 8.310 nan 0.000 0.433 90 E N -0.417 119.854 120.200 0.119 0.000 2.265 90 E HA -0.128 4.221 4.350 -0.003 0.000 0.196 90 E C 1.975 178.615 176.600 0.067 0.000 0.996 90 E CA 0.923 57.377 56.400 0.090 0.000 0.832 90 E CB -0.196 29.544 29.700 0.066 0.000 0.756 90 E HN 0.494 nan 8.360 nan 0.000 0.491 91 L N -0.003 121.264 121.223 0.074 0.000 2.072 91 L HA -0.088 4.251 4.340 -0.003 0.000 0.205 91 L C 1.623 178.447 176.870 -0.078 0.000 1.079 91 L CA 1.937 56.763 54.840 -0.024 0.000 0.752 91 L CB -0.304 41.717 42.059 -0.063 0.000 0.906 91 L HN 0.165 nan 8.230 nan 0.000 0.436 92 H N -2.657 116.452 119.070 0.065 0.000 2.502 92 H HA -0.045 4.510 4.556 -0.003 0.000 0.283 92 H C 2.145 177.547 175.328 0.123 0.000 1.015 92 H CA 1.263 57.390 56.048 0.131 0.000 1.298 92 H CB -0.286 29.657 29.762 0.301 0.000 1.411 92 H HN 0.470 nan 8.280 nan 0.000 0.556 93 C N 0.290 119.719 119.300 0.214 0.000 3.047 93 C HA -0.045 4.413 4.460 -0.003 0.000 0.286 93 C C 2.060 177.070 174.990 0.034 0.000 1.337 93 C CA 0.701 59.812 59.018 0.155 0.000 1.696 93 C CB -0.304 27.534 27.740 0.163 0.000 2.160 93 C HN 0.498 nan 8.230 nan 0.000 0.545 94 D N 0.098 120.503 120.400 0.007 0.000 2.224 94 D HA -0.072 4.566 4.640 -0.003 0.000 0.205 94 D C 2.037 178.190 176.300 -0.245 0.000 0.965 94 D CA 1.037 55.021 54.000 -0.027 0.000 0.852 94 D CB -0.314 40.504 40.800 0.029 0.000 0.947 94 D HN 0.636 nan 8.370 nan 0.000 0.494 95 K N -0.282 119.933 120.400 -0.309 0.000 2.329 95 K HA 0.174 4.493 4.320 -0.003 0.000 0.198 95 K C 1.690 178.003 176.600 -0.479 0.000 1.085 95 K CA 0.055 56.137 56.287 -0.343 0.000 0.961 95 K CB 0.418 32.837 32.500 -0.134 0.000 0.971 95 K HN 0.008 nan 8.250 nan 0.000 0.502 96 L N 0.213 121.222 121.223 -0.357 0.000 2.513 96 L HA 0.120 4.458 4.340 -0.003 0.000 0.222 96 L C -0.255 176.625 176.870 0.016 0.000 1.096 96 L CA -0.061 54.696 54.840 -0.137 0.000 0.857 96 L CB -0.066 41.940 42.059 -0.089 0.000 1.026 96 L HN 0.290 nan 8.230 nan 0.000 0.469 97 H N -0.568 118.585 119.070 0.137 0.000 2.748 97 H HA -0.104 4.450 4.556 -0.003 0.000 0.322 97 H C -0.421 175.034 175.328 0.211 0.000 1.208 97 H CA 0.098 56.234 56.048 0.148 0.000 1.151 97 H CB -2.043 27.789 29.762 0.117 0.000 1.505 97 H HN 0.047 nan 8.280 nan 0.000 0.429 98 V N 1.185 121.190 119.914 0.152 0.000 2.383 98 V HA 0.049 4.167 4.120 -0.003 0.000 0.275 98 V C 0.964 176.973 176.094 -0.142 0.000 1.036 98 V CA -0.501 61.756 62.300 -0.073 0.000 0.889 98 V CB 1.722 33.341 31.823 -0.339 0.000 0.985 98 V HN 0.412 nan 8.190 nan 0.000 0.459 99 D N 7.781 128.122 120.400 -0.097 0.000 2.487 99 D HA 0.071 4.710 4.640 -0.003 0.000 0.243 99 D C -0.950 175.109 176.300 -0.402 0.000 1.154 99 D CA -0.905 53.011 54.000 -0.140 0.000 0.876 99 D CB 1.241 42.002 40.800 -0.064 0.000 1.161 99 D HN 0.325 nan 8.370 nan 0.000 0.478 100 P HA -0.231 nan 4.420 nan 0.000 0.220 100 P C 0.969 178.081 177.300 -0.313 0.000 1.144 100 P CA 0.934 63.799 63.100 -0.392 0.000 0.800 100 P CB 0.297 32.036 31.700 0.066 0.000 0.772 101 E N 0.860 120.935 120.200 -0.209 0.000 2.153 101 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 101 E C 1.854 178.354 176.600 -0.168 0.000 0.988 101 E CA 1.270 57.595 56.400 -0.124 0.000 0.811 101 E CB -0.967 28.685 29.700 -0.080 0.000 0.746 101 E HN 0.159 nan 8.360 nan 0.000 0.466 102 N N -0.278 118.250 118.700 -0.286 0.000 2.223 102 N HA -0.132 4.606 4.740 -0.003 0.000 0.185 102 N C 1.455 176.844 175.510 -0.201 0.000 1.016 102 N CA 1.080 53.974 53.050 -0.259 0.000 0.863 102 N CB -0.338 37.985 38.487 -0.273 0.000 0.983 102 N HN 0.229 nan 8.380 nan 0.000 0.429 103 F N 1.641 121.539 119.950 -0.087 0.000 2.126 103 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 103 F C 2.559 178.303 175.800 -0.094 0.000 1.096 103 F CA 0.729 58.661 58.000 -0.113 0.000 1.255 103 F CB -0.858 38.058 39.000 -0.140 0.000 0.997 103 F HN 0.036 nan 8.300 nan 0.000 0.479 104 R N 0.746 121.300 120.500 0.091 0.000 2.120 104 R HA -0.146 4.192 4.340 -0.003 0.000 0.234 104 R C 2.077 178.371 176.300 -0.009 0.000 1.123 104 R CA 1.180 57.302 56.100 0.037 0.000 0.975 104 R CB -0.395 29.917 30.300 0.020 0.000 0.866 104 R HN 0.334 nan 8.270 nan 0.000 0.446 105 L N 0.375 121.552 121.223 -0.077 0.000 2.005 105 L HA -0.185 4.154 4.340 -0.003 0.000 0.207 105 L C 2.462 179.306 176.870 -0.044 0.000 1.072 105 L CA 0.697 55.452 54.840 -0.143 0.000 0.744 105 L CB -0.539 41.267 42.059 -0.421 0.000 0.895 105 L HN 0.254 nan 8.230 nan 0.000 0.433 106 L N 0.520 121.726 121.223 -0.027 0.000 2.079 106 L HA -0.103 4.236 4.340 -0.003 0.000 0.210 106 L C 2.324 179.175 176.870 -0.031 0.000 1.081 106 L CA 2.025 56.861 54.840 -0.007 0.000 0.752 106 L CB -1.063 41.009 42.059 0.021 0.000 0.896 106 L HN 0.162 nan 8.230 nan 0.000 0.433 107 G N -1.090 107.702 108.800 -0.014 0.000 2.422 107 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.218 107 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.218 107 G C 1.455 176.348 174.900 -0.011 0.000 1.146 107 G CA 0.950 46.039 45.100 -0.018 0.000 0.769 107 G HN 0.575 nan 8.290 nan 0.000 0.547 108 N N -0.302 118.405 118.700 0.011 0.000 2.216 108 N HA -0.055 4.684 4.740 -0.003 0.000 0.183 108 N C 2.275 177.786 175.510 0.001 0.000 1.017 108 N CA 0.743 53.811 53.050 0.030 0.000 0.861 108 N CB -0.096 38.426 38.487 0.058 0.000 0.986 108 N HN 0.142 nan 8.380 nan 0.000 0.428 109 M N 0.823 120.420 119.600 -0.006 0.000 2.117 109 M HA -0.095 4.383 4.480 -0.003 0.000 0.262 109 M C 2.061 178.293 176.300 -0.114 0.000 1.065 109 M CA 1.203 56.480 55.300 -0.039 0.000 1.114 109 M CB -0.983 31.605 32.600 -0.020 0.000 1.361 109 M HN 0.193 nan 8.290 nan 0.000 0.408 110 I N -0.426 120.054 120.570 -0.149 0.000 2.179 110 I HA -0.260 3.908 4.170 -0.003 0.000 0.242 110 I C 2.405 178.370 176.117 -0.254 0.000 1.088 110 I CA 0.960 62.113 61.300 -0.244 0.000 1.357 110 I CB -0.436 37.337 38.000 -0.379 0.000 1.051 110 I HN 0.026 nan 8.210 nan 0.000 0.409 111 V N 1.130 120.954 119.914 -0.151 0.000 2.287 111 V HA -0.295 3.824 4.120 -0.003 0.000 0.248 111 V C 2.308 178.262 176.094 -0.233 0.000 1.053 111 V CA 1.901 64.139 62.300 -0.103 0.000 1.027 111 V CB -0.413 31.468 31.823 0.097 0.000 0.646 111 V HN 0.336 nan 8.190 nan 0.000 0.447 112 I N -0.472 120.007 120.570 -0.150 0.000 2.226 112 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 112 I C 2.385 178.354 176.117 -0.245 0.000 1.100 112 I CA 1.258 62.465 61.300 -0.155 0.000 1.374 112 I CB -0.344 37.595 38.000 -0.101 0.000 1.057 112 I HN 0.153 nan 8.210 nan 0.000 0.413 113 V N 1.083 120.833 119.914 -0.273 0.000 2.295 113 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 113 V C 2.408 178.187 176.094 -0.526 0.000 1.049 113 V CA 1.720 63.823 62.300 -0.328 0.000 1.024 113 V CB -0.531 31.075 31.823 -0.362 0.000 0.648 113 V HN 0.370 nan 8.190 nan 0.000 0.447 114 L N 0.412 121.244 121.223 -0.651 0.000 2.081 114 L HA -0.158 4.181 4.340 -0.003 0.000 0.212 114 L C 2.566 178.867 176.870 -0.948 0.000 1.080 114 L CA 1.842 56.178 54.840 -0.840 0.000 0.754 114 L CB -1.050 40.345 42.059 -1.107 0.000 0.893 114 L HN 0.498 nan 8.230 nan 0.000 0.433 115 G N -2.205 105.967 108.800 -1.046 0.000 2.448 115 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 115 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 115 G C 1.436 176.279 174.900 -0.095 0.000 1.135 115 G CA 0.448 45.242 45.100 -0.509 0.000 0.784 115 G HN 0.485 nan 8.290 nan 0.000 0.543 116 H N -0.848 118.092 119.070 -0.216 0.000 2.428 116 H HA 0.019 4.574 4.556 -0.003 0.000 0.296 116 H C 2.196 177.580 175.328 0.094 0.000 1.062 116 H CA 1.016 57.035 56.048 -0.048 0.000 1.350 116 H CB 0.187 29.924 29.762 -0.042 0.000 1.403 116 H HN 0.570 nan 8.280 nan 0.000 0.533 117 H N -0.497 118.476 119.070 -0.160 0.000 2.388 117 H HA 0.019 4.574 4.556 -0.003 0.000 0.304 117 H C 2.193 177.448 175.328 -0.121 0.000 1.049 117 H CA 0.526 56.457 56.048 -0.196 0.000 1.371 117 H CB 0.498 30.140 29.762 -0.200 0.000 1.436 117 H HN 0.228 nan 8.280 nan 0.000 0.544 118 L N 0.636 121.884 121.223 0.042 0.000 2.478 118 L HA 0.074 4.413 4.340 -0.003 0.000 0.223 118 L C 1.662 178.593 176.870 0.102 0.000 1.140 118 L CA 0.276 55.160 54.840 0.074 0.000 0.842 118 L CB -0.482 41.656 42.059 0.132 0.000 0.953 118 L HN 0.408 nan 8.230 nan 0.000 0.452 119 G N 1.019 109.874 108.800 0.092 0.000 2.627 119 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.312 119 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.312 119 G C 1.005 175.990 174.900 0.142 0.000 1.299 119 G CA 0.485 45.648 45.100 0.104 0.000 0.989 119 G HN 0.189 nan 8.290 nan 0.000 0.547 120 K N 0.933 121.395 120.400 0.102 0.000 2.293 120 K HA -0.124 4.194 4.320 -0.003 0.000 0.204 120 K C 1.957 178.622 176.600 0.109 0.000 1.045 120 K CA 1.803 58.147 56.287 0.095 0.000 0.933 120 K CB -0.402 32.137 32.500 0.064 0.000 0.736 120 K HN 0.568 nan 8.250 nan 0.000 0.463 121 D N -0.205 120.272 120.400 0.130 0.000 2.224 121 D HA -0.111 4.528 4.640 -0.003 0.000 0.205 121 D C 0.389 176.809 176.300 0.200 0.000 0.965 121 D CA 0.393 54.478 54.000 0.141 0.000 0.852 121 D CB -0.118 40.765 40.800 0.138 0.000 0.947 121 D HN 0.051 nan 8.370 nan 0.000 0.494 122 F N 2.846 122.836 119.950 0.067 0.000 2.661 122 F HA 0.075 4.600 4.527 -0.003 0.000 0.356 122 F C 0.965 176.811 175.800 0.076 0.000 1.244 122 F CA -0.584 57.462 58.000 0.077 0.000 1.290 122 F CB -0.524 38.499 39.000 0.039 0.000 1.677 122 F HN -0.278 nan 8.300 nan 0.000 0.649 123 T N 1.782 116.291 114.554 -0.075 0.000 2.754 123 T HA 0.254 4.603 4.350 -0.003 0.000 0.286 123 T C -1.546 173.048 174.700 -0.177 0.000 0.997 123 T CA -1.400 60.655 62.100 -0.075 0.000 0.982 123 T CB 1.178 70.029 68.868 -0.029 0.000 1.027 123 T HN 0.161 nan 8.240 nan 0.000 0.529 124 P HA -0.078 nan 4.420 nan 0.000 0.213 124 P C 1.820 179.057 177.300 -0.103 0.000 1.170 124 P CA 1.958 65.008 63.100 -0.083 0.000 0.902 124 P CB -0.488 31.193 31.700 -0.031 0.000 0.789 125 A N -0.253 122.524 122.820 -0.071 0.000 1.917 125 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 125 A C 2.321 179.856 177.584 -0.081 0.000 1.182 125 A CA 2.496 54.500 52.037 -0.056 0.000 0.633 125 A CB -1.696 17.284 19.000 -0.033 0.000 0.819 125 A HN 0.219 nan 8.150 nan 0.000 0.448 126 A N -1.112 121.631 122.820 -0.127 0.000 1.898 126 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 126 A C 2.209 179.678 177.584 -0.191 0.000 1.181 126 A CA 1.753 53.715 52.037 -0.126 0.000 0.620 126 A CB -0.566 18.350 19.000 -0.140 0.000 0.819 126 A HN 0.671 nan 8.150 nan 0.000 0.442 127 Q N -0.487 119.030 119.800 -0.472 0.000 2.084 127 Q HA -0.148 4.191 4.340 -0.003 0.000 0.202 127 Q C 2.233 178.230 176.000 -0.006 0.000 0.978 127 Q CA 1.583 57.156 55.803 -0.384 0.000 0.844 127 Q CB -0.357 28.186 28.738 -0.326 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.426 128 A N 0.963 123.764 122.820 -0.032 0.000 1.892 128 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 128 A C 2.293 179.892 177.584 0.026 0.000 1.188 128 A CA 2.009 54.053 52.037 0.012 0.000 0.631 128 A CB -1.111 17.885 19.000 -0.007 0.000 0.822 128 A HN 0.583 nan 8.150 nan 0.000 0.447 129 A N -1.151 121.664 122.820 -0.008 0.000 1.851 129 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 129 A C 1.971 179.525 177.584 -0.050 0.000 1.195 129 A CA 1.702 53.697 52.037 -0.070 0.000 0.622 129 A CB -0.881 18.024 19.000 -0.159 0.000 0.831 129 A HN 0.472 nan 8.150 nan 0.000 0.444 130 F N -0.355 119.629 119.950 0.057 0.000 2.216 130 F HA -0.168 4.358 4.527 -0.003 0.000 0.300 130 F C 2.602 178.479 175.800 0.129 0.000 1.085 130 F CA 1.809 59.893 58.000 0.140 0.000 1.326 130 F CB -0.380 38.795 39.000 0.292 0.000 1.027 130 F HN 0.283 nan 8.300 nan 0.000 0.497 131 Q N 0.684 120.644 119.800 0.267 0.000 2.046 131 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 131 Q C 2.197 178.269 176.000 0.120 0.000 0.975 131 Q CA 1.711 57.622 55.803 0.179 0.000 0.836 131 Q CB -0.240 28.574 28.738 0.127 0.000 0.896 131 Q HN 0.262 nan 8.270 nan 0.000 0.428 132 K N -1.005 119.442 120.400 0.079 0.000 2.063 132 K HA -0.130 4.189 4.320 -0.003 0.000 0.208 132 K C 1.833 178.452 176.600 0.033 0.000 1.048 132 K CA 1.395 57.707 56.287 0.042 0.000 0.928 132 K CB -0.037 32.472 32.500 0.015 0.000 0.713 132 K HN 0.107 nan 8.250 nan 0.000 0.442 133 V N 0.289 120.224 119.914 0.034 0.000 2.261 133 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 133 V C 2.243 178.386 176.094 0.081 0.000 1.047 133 V CA 1.609 63.916 62.300 0.010 0.000 1.015 133 V CB -0.333 31.479 31.823 -0.017 0.000 0.642 133 V HN 0.125 nan 8.190 nan 0.000 0.446 134 V N 0.390 120.418 119.914 0.190 0.000 2.287 134 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 134 V C 2.742 178.889 176.094 0.087 0.000 1.053 134 V CA 2.183 64.602 62.300 0.197 0.000 1.027 134 V CB -1.195 30.741 31.823 0.189 0.000 0.646 134 V HN 0.570 nan 8.190 nan 0.000 0.447 135 A N 0.349 123.213 122.820 0.072 0.000 1.908 135 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 135 A C 2.420 180.015 177.584 0.018 0.000 1.181 135 A CA 2.060 54.124 52.037 0.044 0.000 0.627 135 A CB -1.238 17.790 19.000 0.047 0.000 0.818 135 A HN 0.544 nan 8.150 nan 0.000 0.445 136 G N -0.603 108.204 108.800 0.011 0.000 2.421 136 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.216 136 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.216 136 G C 1.514 176.381 174.900 -0.055 0.000 1.171 136 G CA 1.239 46.334 45.100 -0.009 0.000 0.775 136 G HN 0.325 nan 8.290 nan 0.000 0.543 137 V N 1.582 121.437 119.914 -0.097 0.000 2.343 137 V HA -0.145 3.973 4.120 -0.003 0.000 0.247 137 V C 3.321 179.188 176.094 -0.378 0.000 1.051 137 V CA 2.080 64.193 62.300 -0.311 0.000 1.036 137 V CB -0.871 30.786 31.823 -0.277 0.000 0.654 137 V HN 0.479 nan 8.190 nan 0.000 0.451 138 A N -0.081 122.629 122.820 -0.182 0.000 1.898 138 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 138 A C 2.447 179.981 177.584 -0.084 0.000 1.181 138 A CA 1.968 53.931 52.037 -0.123 0.000 0.620 138 A CB -0.801 18.213 19.000 0.023 0.000 0.819 138 A HN 0.561 nan 8.150 nan 0.000 0.442 139 A N 0.091 122.890 122.820 -0.036 0.000 1.883 139 A HA 0.069 4.388 4.320 -0.003 0.000 0.217 139 A C 2.544 180.138 177.584 0.016 0.000 1.186 139 A CA 2.461 54.511 52.037 0.020 0.000 0.624 139 A CB -1.180 17.840 19.000 0.033 0.000 0.822 139 A HN 1.122 nan 8.150 nan 0.000 0.444 140 A N -0.423 122.363 122.820 -0.055 0.000 1.883 140 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 140 A C 2.192 179.726 177.584 -0.083 0.000 1.186 140 A CA 1.622 53.634 52.037 -0.042 0.000 0.624 140 A CB -0.686 18.332 19.000 0.029 0.000 0.822 140 A HN 0.487 nan 8.150 nan 0.000 0.444 141 L N -0.963 120.074 121.223 -0.311 0.000 2.079 141 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 141 L C 3.037 179.705 176.870 -0.337 0.000 1.081 141 L CA 1.193 55.708 54.840 -0.541 0.000 0.752 141 L CB -0.435 40.904 42.059 -1.200 0.000 0.896 141 L HN 0.459 nan 8.230 nan 0.000 0.433 142 A N -1.653 121.121 122.820 -0.077 0.000 1.874 142 A HA -0.115 4.204 4.320 -0.003 0.000 0.214 142 A C 1.423 179.097 177.584 0.150 0.000 1.189 142 A CA 0.297 52.445 52.037 0.185 0.000 0.615 142 A CB -0.633 18.514 19.000 0.244 0.000 0.830 142 A HN 0.405 nan 8.150 nan 0.000 0.443 143 H N 0.000 119.087 119.070 0.028 0.000 2.539 143 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 143 H CA 0.000 56.065 56.048 0.029 0.000 1.023 143 H CB 0.000 29.772 29.762 0.017 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496