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 2qwz_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELVFDKDGLS AYLEEVFPQI QGEFSIDALA KGEITXRLNV QERHLRPGGT DATA SEQUENCE VSGPSXFALA DVSVYALVLA HLGREALAVT TNASLDFXRK PESGRDLLGQ DATA SEQUENCE ARLLKLGRTL AVGDILLFSE GXEAPVARST XTYSIPP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.443 56.400 0.072 0.000 0.976 2 E CB 0.000 29.715 29.700 0.025 0.000 0.812 3 L N 1.291 122.442 121.223 -0.121 0.000 2.456 3 L HA 0.406 4.746 4.340 0.000 0.000 0.272 3 L C 1.485 178.289 176.870 -0.109 0.000 1.189 3 L CA -0.064 54.641 54.840 -0.226 0.000 0.846 3 L CB 1.121 43.062 42.059 -0.196 0.000 1.111 3 L HN 0.845 nan 8.230 nan 0.000 0.475 4 V N -0.129 119.728 119.914 -0.095 0.000 2.933 4 V HA 0.446 4.566 4.120 0.000 0.000 0.374 4 V C -0.495 175.457 176.094 -0.237 0.000 1.321 4 V CA -0.138 62.075 62.300 -0.144 0.000 1.290 4 V CB -0.705 31.021 31.823 -0.161 0.000 1.346 4 V HN 0.517 nan 8.190 nan 0.000 0.560 5 F N 1.184 121.063 119.950 -0.117 0.000 2.690 5 F HA 0.589 5.116 4.527 0.000 0.000 0.311 5 F C -0.841 174.906 175.800 -0.087 0.000 1.111 5 F CA -1.188 56.753 58.000 -0.098 0.000 1.003 5 F CB 1.882 40.822 39.000 -0.100 0.000 1.283 5 F HN 0.399 nan 8.300 nan 0.000 0.442 6 D N 1.801 122.334 120.400 0.222 0.000 2.384 6 D HA 0.285 4.925 4.640 0.000 0.000 0.250 6 D C 0.790 177.137 176.300 0.077 0.000 1.029 6 D CA -0.697 53.361 54.000 0.098 0.000 0.990 6 D CB 1.195 42.029 40.800 0.056 0.000 1.175 6 D HN 0.516 nan 8.370 nan 0.000 0.532 7 K N -0.447 119.971 120.400 0.030 0.000 2.074 7 K HA -0.212 4.108 4.320 0.000 0.000 0.209 7 K C 0.683 177.291 176.600 0.013 0.000 1.048 7 K CA 1.804 58.095 56.287 0.007 0.000 0.926 7 K CB -0.025 32.478 32.500 0.005 0.000 0.713 7 K HN 0.381 nan 8.250 nan 0.000 0.444 8 D N -0.670 119.751 120.400 0.036 0.000 2.103 8 D HA -0.073 4.567 4.640 0.000 0.000 0.199 8 D C 1.897 178.238 176.300 0.068 0.000 0.978 8 D CA 1.353 55.378 54.000 0.042 0.000 0.829 8 D CB -0.657 40.168 40.800 0.042 0.000 0.981 8 D HN 0.427 nan 8.370 nan 0.000 0.464 9 G N 1.272 110.146 108.800 0.124 0.000 2.446 9 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 9 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 9 G C 1.615 176.609 174.900 0.156 0.000 1.168 9 G CA 0.703 45.943 45.100 0.233 0.000 0.771 9 G HN 0.224 nan 8.290 nan 0.000 0.551 10 L N 1.206 122.381 121.223 -0.079 0.000 2.083 10 L HA 0.005 4.345 4.340 0.000 0.000 0.209 10 L C 2.963 179.708 176.870 -0.208 0.000 1.083 10 L CA 2.232 56.774 54.840 -0.497 0.000 0.752 10 L CB -0.500 41.255 42.059 -0.506 0.000 0.899 10 L HN 0.195 nan 8.230 nan 0.000 0.433 11 S N -0.201 115.450 115.700 -0.083 0.000 2.382 11 S HA -0.157 4.313 4.470 0.000 0.000 0.228 11 S C 2.091 176.694 174.600 0.005 0.000 1.027 11 S CA 1.062 59.244 58.200 -0.029 0.000 0.991 11 S CB -0.622 62.578 63.200 0.000 0.000 0.823 11 S HN 0.651 nan 8.310 nan 0.000 0.469 12 A N 0.782 123.629 122.820 0.044 0.000 1.873 12 A HA -0.075 4.245 4.320 0.000 0.000 0.215 12 A C 2.008 179.667 177.584 0.125 0.000 1.186 12 A CA 1.403 53.491 52.037 0.086 0.000 0.616 12 A CB -0.991 18.078 19.000 0.115 0.000 0.823 12 A HN 0.511 nan 8.150 nan 0.000 0.442 13 Y N 0.577 120.865 120.300 -0.020 0.000 2.224 13 Y HA -0.108 4.442 4.550 0.000 0.000 0.289 13 Y C 1.942 177.817 175.900 -0.043 0.000 1.146 13 Y CA 1.289 59.379 58.100 -0.017 0.000 1.182 13 Y CB -0.412 38.022 38.460 -0.044 0.000 0.983 13 Y HN 0.217 nan 8.280 nan 0.000 0.524 14 L N -0.036 121.091 121.223 -0.162 0.000 2.046 14 L HA -0.205 4.135 4.340 0.000 0.000 0.208 14 L C 2.802 179.611 176.870 -0.101 0.000 1.077 14 L CA 1.824 56.554 54.840 -0.183 0.000 0.747 14 L CB -1.171 40.824 42.059 -0.107 0.000 0.896 14 L HN 0.361 nan 8.230 nan 0.000 0.432 15 E N 0.234 120.413 120.200 -0.035 0.000 2.153 15 E HA -0.292 4.058 4.350 0.000 0.000 0.194 15 E C 1.961 178.556 176.600 -0.009 0.000 0.988 15 E CA 1.497 57.897 56.400 0.000 0.000 0.811 15 E CB -0.573 29.142 29.700 0.024 0.000 0.746 15 E HN 0.665 nan 8.360 nan 0.000 0.466 16 E N -0.303 119.887 120.200 -0.017 0.000 2.028 16 E HA -0.110 4.240 4.350 0.000 0.000 0.191 16 E C 2.285 178.838 176.600 -0.079 0.000 0.988 16 E CA 1.180 57.577 56.400 -0.004 0.000 0.799 16 E CB -0.076 29.683 29.700 0.097 0.000 0.755 16 E HN 0.346 nan 8.360 nan 0.000 0.447 17 V N 0.058 119.824 119.914 -0.246 0.000 2.231 17 V HA -0.237 3.883 4.120 0.000 0.000 0.248 17 V C 1.480 177.521 176.094 -0.088 0.000 1.054 17 V CA 2.321 64.476 62.300 -0.240 0.000 1.015 17 V CB -0.488 31.102 31.823 -0.389 0.000 0.638 17 V HN 0.407 nan 8.190 nan 0.000 0.444 18 F N 0.027 119.941 119.950 -0.059 0.000 2.449 18 F HA 0.630 5.157 4.527 0.000 0.000 0.329 18 F C -1.692 174.117 175.800 0.015 0.000 1.245 18 F CA -1.545 56.450 58.000 -0.008 0.000 1.193 18 F CB -0.094 38.912 39.000 0.011 0.000 1.425 18 F HN 0.243 nan 8.300 nan 0.000 0.544 19 P HA 0.030 nan 4.420 nan 0.000 0.225 19 P C 2.143 179.461 177.300 0.030 0.000 1.156 19 P CA 2.013 65.126 63.100 0.022 0.000 0.787 19 P CB 0.074 31.785 31.700 0.019 0.000 0.802 20 Q N 0.556 120.374 119.800 0.030 0.000 2.082 20 Q HA -0.198 4.142 4.340 0.000 0.000 0.211 20 Q C 1.857 177.883 176.000 0.043 0.000 1.002 20 Q CA 2.485 58.308 55.803 0.034 0.000 0.868 20 Q CB -2.117 26.642 28.738 0.034 0.000 0.931 20 Q HN 0.381 nan 8.270 nan 0.000 0.414 21 I N 1.189 121.799 120.570 0.066 0.000 2.571 21 I HA 0.671 4.841 4.170 0.000 0.000 0.282 21 I C 0.876 177.033 176.117 0.067 0.000 1.085 21 I CA 0.350 61.701 61.300 0.084 0.000 1.677 21 I CB -1.575 36.537 38.000 0.186 0.000 1.460 21 I HN 0.829 nan 8.210 nan 0.000 0.693 22 Q N 1.562 121.383 119.800 0.036 0.000 2.304 22 Q HA 0.545 4.885 4.340 0.000 0.000 0.260 22 Q C 1.407 177.408 176.000 0.002 0.000 0.965 22 Q CA 0.007 55.826 55.803 0.027 0.000 0.898 22 Q CB 0.412 29.164 28.738 0.024 0.000 1.196 22 Q HN 2.481 nan 8.270 nan 0.000 0.402 23 G N 0.761 109.561 108.800 0.001 0.000 2.168 23 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 23 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 23 G C 0.747 175.593 174.900 -0.090 0.000 0.997 23 G CA 0.804 45.888 45.100 -0.027 0.000 0.708 23 G HN 0.881 nan 8.290 nan 0.000 0.520 24 E N -1.381 118.731 120.200 -0.147 0.000 2.162 24 E HA 0.316 4.666 4.350 0.000 0.000 0.193 24 E C -0.027 176.268 176.600 -0.510 0.000 0.953 24 E CA 0.007 56.175 56.400 -0.388 0.000 0.849 24 E CB 0.217 29.582 29.700 -0.559 0.000 0.810 24 E HN 0.356 nan 8.360 nan 0.000 0.470 25 F N 0.704 120.657 119.950 0.005 0.000 2.507 25 F HA 0.367 4.894 4.527 0.000 0.000 0.325 25 F C -0.433 175.367 175.800 0.000 0.000 1.116 25 F CA -0.818 57.185 58.000 0.006 0.000 0.930 25 F CB 2.182 41.188 39.000 0.010 0.000 1.146 25 F HN -0.163 nan 8.300 nan 0.000 0.447 26 S N 2.463 118.279 115.700 0.193 0.000 2.549 26 S HA 0.720 5.190 4.470 0.000 0.000 0.280 26 S C -0.919 173.733 174.600 0.086 0.000 1.109 26 S CA -0.918 57.344 58.200 0.104 0.000 0.905 26 S CB 1.613 64.847 63.200 0.057 0.000 1.081 26 S HN 0.456 nan 8.310 nan 0.000 0.477 27 I N 2.506 123.105 120.570 0.048 0.000 2.379 27 I HA 0.183 4.353 4.170 0.000 0.000 0.290 27 I C 0.227 176.359 176.117 0.025 0.000 1.063 27 I CA -0.386 60.930 61.300 0.027 0.000 1.351 27 I CB 0.549 38.548 38.000 -0.000 0.000 1.410 27 I HN 0.663 nan 8.210 nan 0.000 0.505 28 D N 4.758 125.174 120.400 0.027 0.000 2.162 28 D HA 0.141 4.781 4.640 0.000 0.000 0.205 28 D C 0.538 176.844 176.300 0.010 0.000 0.964 28 D CA 0.891 54.903 54.000 0.019 0.000 0.847 28 D CB 0.390 41.202 40.800 0.021 0.000 0.988 28 D HN 0.634 nan 8.370 nan 0.000 0.480 29 A N -0.219 122.607 122.820 0.009 0.000 2.547 29 A HA 0.615 4.935 4.320 0.000 0.000 0.297 29 A C -1.892 175.692 177.584 0.001 0.000 1.056 29 A CA -0.570 51.470 52.037 0.004 0.000 0.688 29 A CB 1.491 20.493 19.000 0.003 0.000 1.282 29 A HN 0.060 nan 8.150 nan 0.000 0.400 30 L N 1.182 122.403 121.223 -0.003 0.000 2.401 30 L HA 1.004 5.344 4.340 0.000 0.000 0.266 30 L C -0.284 176.582 176.870 -0.007 0.000 0.991 30 L CA 0.267 55.101 54.840 -0.010 0.000 0.818 30 L CB 1.866 43.911 42.059 -0.023 0.000 1.321 30 L HN 1.806 nan 8.230 nan 0.000 0.413 31 A N 2.428 125.245 122.820 -0.004 0.000 2.599 31 A HA 0.647 4.967 4.320 0.000 0.000 0.290 31 A C 0.406 178.000 177.584 0.017 0.000 1.101 31 A CA -0.026 52.014 52.037 0.003 0.000 0.674 31 A CB 0.789 19.797 19.000 0.014 0.000 1.277 31 A HN 0.972 nan 8.150 nan 0.000 0.419 32 K N -0.141 120.278 120.400 0.032 0.000 2.059 32 K HA -0.027 4.293 4.320 0.000 0.000 0.212 32 K C 1.490 178.240 176.600 0.251 0.000 1.050 32 K CA 2.771 59.115 56.287 0.096 0.000 0.927 32 K CB -0.764 31.790 32.500 0.089 0.000 0.714 32 K HN 2.189 nan 8.250 nan 0.000 0.447 33 G N -1.345 107.541 108.800 0.143 0.000 3.839 33 G HA2 0.468 4.428 3.960 0.000 0.000 0.286 33 G HA3 0.468 4.428 3.960 0.000 0.000 0.286 33 G C 0.057 175.001 174.900 0.074 0.000 1.005 33 G CA 1.016 46.186 45.100 0.116 0.000 0.824 33 G HN 0.912 nan 8.290 nan 0.000 0.489 34 E N -0.038 120.203 120.200 0.068 0.000 2.331 34 E HA 0.775 5.125 4.350 0.000 0.000 0.275 34 E C -1.546 175.074 176.600 0.034 0.000 0.895 34 E CA -0.799 55.627 56.400 0.044 0.000 0.753 34 E CB 2.466 32.187 29.700 0.035 0.000 1.216 34 E HN 0.399 nan 8.360 nan 0.000 0.434 35 I N 1.007 121.593 120.570 0.026 0.000 2.769 35 I HA 0.737 4.907 4.170 0.000 0.000 0.298 35 I C -0.495 175.637 176.117 0.025 0.000 1.128 35 I CA -0.301 61.008 61.300 0.014 0.000 1.031 35 I CB 2.523 40.520 38.000 -0.004 0.000 1.235 35 I HN 0.668 nan 8.210 nan 0.000 0.423 39 L N 4.582 125.898 121.223 0.154 0.000 2.265 39 L HA 0.500 4.840 4.340 0.000 0.000 0.289 39 L C -0.970 175.863 176.870 -0.062 0.000 1.033 39 L CA -0.703 54.141 54.840 0.007 0.000 0.814 39 L CB 1.072 43.167 42.059 0.061 0.000 1.203 39 L HN 0.691 nan 8.230 nan 0.000 0.423 40 N N 4.116 122.737 118.700 -0.131 0.000 2.415 40 N HA 0.069 4.809 4.740 0.000 0.000 0.250 40 N C 0.882 176.309 175.510 -0.140 0.000 1.127 40 N CA -0.497 52.488 53.050 -0.108 0.000 0.945 40 N CB 1.476 39.900 38.487 -0.105 0.000 1.196 40 N HN 0.414 nan 8.380 nan 0.000 0.499 41 V N 1.689 121.543 119.914 -0.100 0.000 3.078 41 V HA -0.243 3.877 4.120 0.000 0.000 0.265 41 V C 2.784 178.791 176.094 -0.146 0.000 1.122 41 V CA 2.160 64.397 62.300 -0.105 0.000 1.141 41 V CB -1.178 30.611 31.823 -0.055 0.000 0.735 41 V HN 0.860 nan 8.190 nan 0.000 0.498 42 Q N -0.022 119.685 119.800 -0.155 0.000 2.124 42 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 42 Q C 2.231 177.960 176.000 -0.452 0.000 0.977 42 Q CA 1.824 57.496 55.803 -0.217 0.000 0.850 42 Q CB -0.608 28.046 28.738 -0.139 0.000 0.901 42 Q HN 0.689 nan 8.270 nan 0.000 0.429 43 E N 0.101 120.085 120.200 -0.361 0.000 2.153 43 E HA -0.202 4.148 4.350 0.000 0.000 0.194 43 E C 2.058 178.424 176.600 -0.391 0.000 0.988 43 E CA 0.828 56.991 56.400 -0.394 0.000 0.811 43 E CB -0.043 29.526 29.700 -0.218 0.000 0.746 43 E HN 0.504 nan 8.360 nan 0.000 0.466 44 R N 0.018 120.353 120.500 -0.276 0.000 2.127 44 R HA -0.127 4.213 4.340 0.000 0.000 0.238 44 R C 0.255 176.525 176.300 -0.051 0.000 1.134 44 R CA 1.057 57.075 56.100 -0.136 0.000 0.975 44 R CB -0.976 29.265 30.300 -0.098 0.000 0.865 44 R HN 0.436 nan 8.270 nan 0.000 0.447 45 H N -0.816 118.236 119.070 -0.030 0.000 2.672 45 H HA -0.142 4.414 4.556 0.000 0.000 0.325 45 H C -0.704 174.613 175.328 -0.018 0.000 1.158 45 H CA 0.027 56.062 56.048 -0.022 0.000 1.134 45 H CB -1.821 27.929 29.762 -0.020 0.000 1.553 45 H HN 0.034 nan 8.280 nan 0.000 0.419 46 L N -0.226 121.025 121.223 0.047 0.000 2.418 46 L HA 0.511 4.851 4.340 0.000 0.000 0.265 46 L C 1.519 178.408 176.870 0.032 0.000 1.143 46 L CA 0.204 55.061 54.840 0.029 0.000 0.809 46 L CB 0.427 42.488 42.059 0.004 0.000 1.124 46 L HN 0.556 nan 8.230 nan 0.000 0.456 47 R N 1.941 122.454 120.500 0.022 0.000 2.811 47 R HA 0.279 4.619 4.340 0.000 0.000 0.265 47 R C -2.328 173.979 176.300 0.012 0.000 1.026 47 R CA -1.106 55.004 56.100 0.016 0.000 1.142 47 R CB -1.734 28.571 30.300 0.009 0.000 1.027 47 R HN 0.523 nan 8.270 nan 0.000 0.465 48 P HA 0.194 nan 4.420 nan 0.000 0.266 48 P C 0.800 178.102 177.300 0.004 0.000 1.193 48 P CA 1.356 64.461 63.100 0.007 0.000 0.770 48 P CB 0.763 32.467 31.700 0.007 0.000 0.836 49 G N 0.840 109.642 108.800 0.003 0.000 2.179 49 G HA2 -0.114 3.846 3.960 0.000 0.000 0.257 49 G HA3 -0.114 3.846 3.960 0.000 0.000 0.257 49 G C 0.513 175.413 174.900 -0.000 0.000 1.010 49 G CA -0.066 45.035 45.100 0.002 0.000 0.736 49 G HN 0.910 nan 8.290 nan 0.000 0.513 50 G N -1.009 107.791 108.800 -0.001 0.000 2.441 50 G HA2 0.898 4.858 3.960 0.000 0.000 0.334 50 G HA3 0.898 4.858 3.960 0.000 0.000 0.334 50 G C -0.065 174.832 174.900 -0.005 0.000 1.161 50 G CA 0.433 45.531 45.100 -0.004 0.000 0.935 50 G HN 1.274 nan 8.290 nan 0.000 0.488 51 T N -2.161 112.388 114.554 -0.008 0.000 2.907 51 T HA 0.563 4.913 4.350 0.000 0.000 0.292 51 T C -0.126 174.569 174.700 -0.009 0.000 1.043 51 T CA -0.687 61.409 62.100 -0.006 0.000 1.003 51 T CB 1.568 70.433 68.868 -0.005 0.000 1.084 51 T HN 0.455 nan 8.240 nan 0.000 0.483 52 V N 3.457 123.372 119.914 0.000 0.000 2.720 52 V HA 0.232 4.352 4.120 0.000 0.000 0.307 52 V C 1.311 177.404 176.094 -0.002 0.000 1.071 52 V CA 0.150 62.454 62.300 0.007 0.000 1.199 52 V CB 0.306 32.147 31.823 0.030 0.000 0.900 52 V HN 1.194 nan 8.190 nan 0.000 0.494 53 S N 3.874 119.573 115.700 -0.002 0.000 2.632 53 S HA 0.404 4.874 4.470 0.000 0.000 0.267 53 S C 1.448 176.032 174.600 -0.026 0.000 1.276 53 S CA -0.178 58.003 58.200 -0.031 0.000 0.998 53 S CB 1.332 64.521 63.200 -0.018 0.000 0.953 53 S HN 0.999 nan 8.310 nan 0.000 0.547 54 G N 1.448 110.173 108.800 -0.126 0.000 2.553 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 54 G C -0.948 174.033 174.900 0.135 0.000 1.195 54 G CA 1.017 46.037 45.100 -0.133 0.000 0.779 54 G HN 0.671 nan 8.290 nan 0.000 0.577 55 P HA -0.017 nan 4.420 nan 0.000 0.216 55 P C 1.329 178.761 177.300 0.220 0.000 1.153 55 P CA 0.970 64.148 63.100 0.130 0.000 0.858 55 P CB -0.086 31.637 31.700 0.038 0.000 0.789 59 A N 1.275 124.308 122.820 0.355 0.000 1.883 59 A HA -0.133 4.187 4.320 0.000 0.000 0.217 59 A C 1.911 179.459 177.584 -0.060 0.000 1.186 59 A CA 2.147 54.327 52.037 0.239 0.000 0.624 59 A CB -1.099 18.145 19.000 0.407 0.000 0.822 59 A HN 0.542 nan 8.150 nan 0.000 0.444 60 L N -0.194 121.071 121.223 0.071 0.000 2.012 60 L HA -0.106 4.234 4.340 0.000 0.000 0.210 60 L C 2.696 179.466 176.870 -0.166 0.000 1.073 60 L CA 2.371 57.175 54.840 -0.059 0.000 0.748 60 L CB -0.995 41.201 42.059 0.227 0.000 0.891 60 L HN 0.363 nan 8.230 nan 0.000 0.431 61 A N -0.874 121.860 122.820 -0.143 0.000 1.883 61 A HA -0.278 4.042 4.320 0.000 0.000 0.217 61 A C 2.160 179.618 177.584 -0.211 0.000 1.186 61 A CA 1.966 53.890 52.037 -0.187 0.000 0.624 61 A CB -1.058 17.790 19.000 -0.252 0.000 0.822 61 A HN 0.575 nan 8.150 nan 0.000 0.444 62 D N -0.681 119.523 120.400 -0.328 0.000 2.097 62 D HA -0.118 4.522 4.640 0.000 0.000 0.195 62 D C 1.904 178.164 176.300 -0.066 0.000 0.989 62 D CA 1.466 55.339 54.000 -0.211 0.000 0.827 62 D CB -0.333 40.273 40.800 -0.324 0.000 0.966 62 D HN 0.117 nan 8.370 nan 0.000 0.456 63 V N -0.180 119.610 119.914 -0.207 0.000 2.427 63 V HA -0.178 3.942 4.120 0.000 0.000 0.248 63 V C 2.272 178.284 176.094 -0.136 0.000 1.051 63 V CA 2.156 64.330 62.300 -0.209 0.000 1.048 63 V CB -0.390 31.104 31.823 -0.548 0.000 0.666 63 V HN 0.178 nan 8.190 nan 0.000 0.456 64 S N -0.106 115.498 115.700 -0.159 0.000 2.348 64 S HA -0.169 4.301 4.470 0.000 0.000 0.221 64 S C 1.857 176.423 174.600 -0.057 0.000 1.033 64 S CA 1.749 59.892 58.200 -0.095 0.000 1.010 64 S CB -0.291 62.867 63.200 -0.069 0.000 0.891 64 S HN 0.501 nan 8.310 nan 0.000 0.442 65 V N 0.563 120.465 119.914 -0.020 0.000 2.427 65 V HA -0.140 3.980 4.120 0.000 0.000 0.248 65 V C 1.975 177.983 176.094 -0.144 0.000 1.051 65 V CA 1.597 63.889 62.300 -0.013 0.000 1.048 65 V CB -0.873 31.022 31.823 0.121 0.000 0.666 65 V HN 0.489 nan 8.190 nan 0.000 0.456 66 Y N 1.847 121.970 120.300 -0.294 0.000 2.145 66 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 66 Y C 2.462 178.211 175.900 -0.252 0.000 1.145 66 Y CA 1.362 59.207 58.100 -0.425 0.000 1.148 66 Y CB -0.761 37.551 38.460 -0.246 0.000 0.981 66 Y HN 0.143 nan 8.280 nan 0.000 0.507 67 A N -0.078 122.599 122.820 -0.238 0.000 1.917 67 A HA -0.236 4.084 4.320 0.000 0.000 0.219 67 A C 2.188 179.632 177.584 -0.233 0.000 1.182 67 A CA 2.034 53.905 52.037 -0.277 0.000 0.633 67 A CB -1.213 17.686 19.000 -0.168 0.000 0.819 67 A HN 0.502 nan 8.150 nan 0.000 0.448 68 L N -0.490 120.645 121.223 -0.147 0.000 2.109 68 L HA -0.034 4.306 4.340 0.000 0.000 0.207 68 L C 2.459 179.354 176.870 0.042 0.000 1.086 68 L CA 1.419 56.243 54.840 -0.027 0.000 0.760 68 L CB -0.446 41.617 42.059 0.007 0.000 0.910 68 L HN 0.181 nan 8.230 nan 0.000 0.437 69 V N -0.661 119.173 119.914 -0.134 0.000 2.270 69 V HA -0.298 3.822 4.120 0.000 0.000 0.245 69 V C 2.531 178.564 176.094 -0.102 0.000 1.043 69 V CA 1.782 63.997 62.300 -0.142 0.000 1.014 69 V CB -0.523 31.115 31.823 -0.307 0.000 0.645 69 V HN 0.348 nan 8.190 nan 0.000 0.447 70 L N 0.115 121.172 121.223 -0.277 0.000 2.042 70 L HA -0.237 4.103 4.340 0.000 0.000 0.210 70 L C 2.784 179.671 176.870 0.029 0.000 1.076 70 L CA 1.645 56.382 54.840 -0.172 0.000 0.749 70 L CB -0.854 40.998 42.059 -0.345 0.000 0.893 70 L HN 0.398 nan 8.230 nan 0.000 0.432 71 A N -0.186 122.612 122.820 -0.037 0.000 1.940 71 A HA -0.306 4.014 4.320 0.000 0.000 0.221 71 A C 1.894 179.470 177.584 -0.014 0.000 1.190 71 A CA 2.477 54.505 52.037 -0.014 0.000 0.647 71 A CB -0.852 18.056 19.000 -0.153 0.000 0.821 71 A HN 0.549 nan 8.150 nan 0.000 0.457 72 H N -1.280 117.812 119.070 0.037 0.000 2.431 72 H HA 0.276 4.832 4.556 0.000 0.000 0.295 72 H C 1.834 177.172 175.328 0.017 0.000 1.038 72 H CA 1.158 57.219 56.048 0.022 0.000 1.360 72 H CB -0.065 29.694 29.762 -0.006 0.000 1.433 72 H HN 0.370 nan 8.280 nan 0.000 0.536 73 L N -0.741 120.567 121.223 0.142 0.000 2.249 73 L HA 0.232 4.572 4.340 0.000 0.000 0.207 73 L C 1.009 177.914 176.870 0.057 0.000 1.090 73 L CA 0.446 55.332 54.840 0.077 0.000 0.802 73 L CB -0.103 41.987 42.059 0.051 0.000 0.947 73 L HN 0.522 nan 8.230 nan 0.000 0.453 74 G N -0.764 108.100 108.800 0.107 0.000 2.549 74 G HA2 -0.205 3.755 3.960 0.000 0.000 0.404 74 G HA3 -0.205 3.755 3.960 0.000 0.000 0.404 74 G C 0.453 175.434 174.900 0.136 0.000 1.292 74 G CA -0.069 45.079 45.100 0.079 0.000 0.935 74 G HN 0.110 nan 8.290 nan 0.000 0.512 75 R N -1.207 119.284 120.500 -0.015 0.000 2.092 75 R HA 0.370 4.710 4.340 0.000 0.000 0.231 75 R C 2.953 179.322 176.300 0.114 0.000 1.119 75 R CA 2.931 59.007 56.100 -0.040 0.000 0.970 75 R CB -1.920 28.178 30.300 -0.337 0.000 0.864 75 R HN 2.191 nan 8.270 nan 0.000 0.440 76 E N 0.611 120.839 120.200 0.046 0.000 2.023 76 E HA 0.252 4.602 4.350 0.000 0.000 0.196 76 E C 1.755 178.409 176.600 0.090 0.000 1.003 76 E CA 0.768 57.203 56.400 0.060 0.000 0.809 76 E CB -1.133 28.581 29.700 0.024 0.000 0.755 76 E HN 1.267 nan 8.360 nan 0.000 0.449 77 A N -0.621 122.249 122.820 0.083 0.000 2.558 77 A HA 0.428 4.748 4.320 0.000 0.000 0.262 77 A C 0.731 178.389 177.584 0.123 0.000 1.049 77 A CA 0.792 52.881 52.037 0.086 0.000 0.804 77 A CB -1.032 18.007 19.000 0.064 0.000 0.957 77 A HN 1.579 nan 8.150 nan 0.000 0.520 78 L N 2.634 123.930 121.223 0.121 0.000 2.657 78 L HA 0.702 5.042 4.340 0.000 0.000 0.239 78 L C 0.831 177.799 176.870 0.164 0.000 1.215 78 L CA 0.085 55.013 54.840 0.146 0.000 1.161 78 L CB -1.118 41.007 42.059 0.109 0.000 1.436 78 L HN 1.434 nan 8.230 nan 0.000 0.414 79 A N 0.705 123.661 122.820 0.226 0.000 2.388 79 A HA 0.732 5.052 4.320 0.000 0.000 0.257 79 A C 0.029 177.793 177.584 0.300 0.000 1.095 79 A CA -0.295 51.895 52.037 0.254 0.000 0.791 79 A CB 0.774 19.903 19.000 0.214 0.000 1.029 79 A HN 1.135 nan 8.150 nan 0.000 0.489 80 V N 2.335 122.417 119.914 0.280 0.000 2.531 80 V HA 0.296 4.416 4.120 0.000 0.000 0.301 80 V C 0.237 176.434 176.094 0.171 0.000 1.034 80 V CA -0.602 61.810 62.300 0.187 0.000 0.865 80 V CB 1.909 33.789 31.823 0.095 0.000 0.995 80 V HN 0.968 nan 8.190 nan 0.000 0.424 81 T N 3.242 117.822 114.554 0.043 0.000 2.867 81 T HA 0.150 4.500 4.350 0.000 0.000 0.297 81 T C 1.190 175.794 174.700 -0.161 0.000 0.989 81 T CA 0.712 62.639 62.100 -0.289 0.000 1.159 81 T CB 0.710 69.427 68.868 -0.253 0.000 0.928 81 T HN 1.034 nan 8.240 nan 0.000 0.538 82 T N -0.445 113.989 114.554 -0.199 0.000 2.999 82 T HA 0.194 4.544 4.350 0.000 0.000 0.247 82 T C 0.537 175.180 174.700 -0.095 0.000 1.012 82 T CA -0.350 61.691 62.100 -0.098 0.000 1.048 82 T CB 0.345 69.180 68.868 -0.055 0.000 1.020 82 T HN 0.541 nan 8.240 nan 0.000 0.478 83 N N 0.435 119.047 118.700 -0.146 0.000 2.329 83 N HA 0.579 5.319 4.740 0.000 0.000 0.282 83 N C -2.174 173.261 175.510 -0.124 0.000 1.198 83 N CA -0.316 52.676 53.050 -0.096 0.000 0.790 83 N CB 2.359 40.804 38.487 -0.070 0.000 1.579 83 N HN 0.428 nan 8.380 nan 0.000 0.475 84 A N 1.102 123.897 122.820 -0.042 0.000 2.459 84 A HA 0.615 4.935 4.320 0.000 0.000 0.296 84 A C -1.161 176.424 177.584 0.001 0.000 1.039 84 A CA -0.546 51.471 52.037 -0.034 0.000 0.698 84 A CB 0.913 19.986 19.000 0.121 0.000 1.261 84 A HN 0.672 nan 8.150 nan 0.000 0.405 85 S N 1.270 116.937 115.700 -0.054 0.000 2.536 85 S HA 0.878 5.348 4.470 0.000 0.000 0.287 85 S C -1.046 173.478 174.600 -0.127 0.000 1.101 85 S CA -0.637 57.526 58.200 -0.062 0.000 0.950 85 S CB 1.416 64.577 63.200 -0.066 0.000 1.056 85 S HN 0.772 nan 8.310 nan 0.000 0.481 86 L N 1.915 123.026 121.223 -0.187 0.000 2.470 86 L HA 0.519 4.859 4.340 0.000 0.000 0.268 86 L C -1.424 175.120 176.870 -0.542 0.000 0.964 86 L CA -0.361 54.243 54.840 -0.393 0.000 0.839 86 L CB 2.068 43.830 42.059 -0.496 0.000 1.276 86 L HN 0.766 nan 8.230 nan 0.000 0.403 87 D N 3.354 123.460 120.400 -0.491 0.000 2.256 87 D HA 0.442 5.082 4.640 0.000 0.000 0.240 87 D C -0.713 175.320 176.300 -0.444 0.000 1.062 87 D CA -0.172 53.598 54.000 -0.383 0.000 0.832 87 D CB 2.062 42.751 40.800 -0.186 0.000 1.135 87 D HN 0.036 nan 8.370 nan 0.000 0.484 91 K N 2.211 122.633 120.400 0.036 0.000 2.447 91 K HA 0.247 4.567 4.320 0.000 0.000 0.281 91 K C -2.309 174.309 176.600 0.030 0.000 1.031 91 K CA -0.820 55.481 56.287 0.024 0.000 1.019 91 K CB -0.736 31.772 32.500 0.013 0.000 0.918 91 K HN 0.240 nan 8.250 nan 0.000 0.476 92 P HA 0.147 nan 4.420 nan 0.000 0.272 92 P C -0.563 176.755 177.300 0.030 0.000 1.223 92 P CA -0.468 62.655 63.100 0.038 0.000 0.784 92 P CB 0.699 32.423 31.700 0.039 0.000 0.923 93 E N 1.334 121.555 120.200 0.036 0.000 2.290 93 E HA 0.166 4.516 4.350 0.000 0.000 0.277 93 E C -0.237 176.375 176.600 0.021 0.000 1.035 93 E CA -0.036 56.381 56.400 0.028 0.000 0.873 93 E CB 0.173 29.893 29.700 0.033 0.000 1.029 93 E HN 0.214 nan 8.360 nan 0.000 0.419 94 S N 3.396 119.104 115.700 0.013 0.000 2.537 94 S HA 0.363 4.833 4.470 0.000 0.000 0.286 94 S C 1.100 175.703 174.600 0.006 0.000 1.299 94 S CA 0.938 59.143 58.200 0.007 0.000 1.067 94 S CB -0.107 63.096 63.200 0.005 0.000 0.864 94 S HN 0.970 nan 8.310 nan 0.000 0.494 95 G N 4.384 113.185 108.800 0.001 0.000 2.179 95 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 95 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 95 G C 0.071 174.970 174.900 -0.002 0.000 0.977 95 G CA -0.107 44.990 45.100 -0.004 0.000 0.641 95 G HN 0.666 nan 8.290 nan 0.000 0.533 96 R N 0.929 121.433 120.500 0.007 0.000 2.474 96 R HA 0.443 4.783 4.340 0.000 0.000 0.295 96 R C -0.352 175.958 176.300 0.015 0.000 0.980 96 R CA -0.867 55.241 56.100 0.014 0.000 0.934 96 R CB 0.652 30.969 30.300 0.028 0.000 1.101 96 R HN 0.177 nan 8.270 nan 0.000 0.469 97 D N 1.130 121.538 120.400 0.015 0.000 2.419 97 D HA 0.018 4.658 4.640 0.000 0.000 0.236 97 D C -0.146 176.186 176.300 0.054 0.000 1.165 97 D CA 0.095 54.107 54.000 0.021 0.000 0.882 97 D CB 0.635 41.447 40.800 0.020 0.000 1.201 97 D HN 0.050 nan 8.370 nan 0.000 0.443 98 L N 1.956 123.220 121.223 0.068 0.000 2.309 98 L HA 0.407 4.747 4.340 0.000 0.000 0.282 98 L C -0.748 176.202 176.870 0.134 0.000 1.036 98 L CA -0.325 54.579 54.840 0.106 0.000 0.806 98 L CB 1.089 43.211 42.059 0.105 0.000 1.220 98 L HN 0.242 nan 8.230 nan 0.000 0.429 99 L N 3.344 124.672 121.223 0.175 0.000 2.346 99 L HA 0.685 5.025 4.340 0.000 0.000 0.276 99 L C 0.317 177.322 176.870 0.224 0.000 1.006 99 L CA -0.650 54.304 54.840 0.189 0.000 0.817 99 L CB 1.850 44.018 42.059 0.181 0.000 1.272 99 L HN 0.706 nan 8.230 nan 0.000 0.421 100 G N 1.820 110.718 108.800 0.164 0.000 2.468 100 G HA2 0.449 4.409 3.960 0.000 0.000 0.315 100 G HA3 0.449 4.409 3.960 0.000 0.000 0.315 100 G C -0.780 174.195 174.900 0.125 0.000 1.203 100 G CA -0.271 44.901 45.100 0.121 0.000 0.962 100 G HN 0.561 nan 8.290 nan 0.000 0.476 101 Q N 0.985 120.891 119.800 0.177 0.000 2.390 101 Q HA 0.545 4.885 4.340 0.000 0.000 0.249 101 Q C -0.113 175.941 176.000 0.090 0.000 0.996 101 Q CA -0.315 55.582 55.803 0.156 0.000 0.899 101 Q CB 1.580 30.476 28.738 0.262 0.000 1.216 101 Q HN 0.655 nan 8.270 nan 0.000 0.465 102 A N 3.872 126.724 122.820 0.053 0.000 2.342 102 A HA 0.731 5.051 4.320 0.000 0.000 0.323 102 A C -0.747 176.853 177.584 0.028 0.000 1.125 102 A CA -0.830 51.223 52.037 0.027 0.000 0.785 102 A CB 0.843 19.848 19.000 0.009 0.000 1.221 102 A HN 0.843 nan 8.150 nan 0.000 0.463 103 R N 1.311 121.824 120.500 0.021 0.000 2.803 103 R HA 0.808 5.148 4.340 0.000 0.000 0.276 103 R C -1.569 174.735 176.300 0.007 0.000 0.978 103 R CA -0.828 55.283 56.100 0.019 0.000 0.939 103 R CB 1.233 31.544 30.300 0.019 0.000 1.179 103 R HN 0.430 nan 8.270 nan 0.000 0.472 104 L N 2.792 124.013 121.223 -0.004 0.000 2.282 104 L HA 0.320 4.660 4.340 0.000 0.000 0.288 104 L C -0.019 176.829 176.870 -0.036 0.000 1.033 104 L CA -0.302 54.518 54.840 -0.034 0.000 0.807 104 L CB 1.452 43.456 42.059 -0.092 0.000 1.209 104 L HN 0.841 nan 8.230 nan 0.000 0.423 105 L N 2.952 124.160 121.223 -0.026 0.000 2.500 105 L HA 0.336 4.676 4.340 0.000 0.000 0.219 105 L C 0.488 177.342 176.870 -0.027 0.000 1.057 105 L CA 0.051 54.879 54.840 -0.020 0.000 0.854 105 L CB 0.047 42.101 42.059 -0.009 0.000 1.078 105 L HN 0.504 nan 8.230 nan 0.000 0.480 106 K N 0.988 121.371 120.400 -0.027 0.000 2.468 106 K HA 0.478 4.798 4.320 0.000 0.000 0.252 106 K C -1.855 174.720 176.600 -0.042 0.000 0.932 106 K CA -0.643 55.627 56.287 -0.029 0.000 0.794 106 K CB 2.634 35.129 32.500 -0.008 0.000 1.241 106 K HN -0.136 nan 8.250 nan 0.000 0.428 107 L N 3.510 124.698 121.223 -0.059 0.000 2.490 107 L HA 0.517 4.857 4.340 0.000 0.000 0.256 107 L C -0.643 176.205 176.870 -0.036 0.000 1.089 107 L CA 0.008 54.810 54.840 -0.063 0.000 0.916 107 L CB 1.183 43.158 42.059 -0.140 0.000 1.188 107 L HN 0.721 nan 8.230 nan 0.000 0.476 108 G N 1.789 110.582 108.800 -0.011 0.000 2.568 108 G HA2 0.339 4.299 3.960 0.000 0.000 0.293 108 G HA3 0.339 4.299 3.960 0.000 0.000 0.293 108 G C 0.488 175.392 174.900 0.006 0.000 1.347 108 G CA -0.640 44.458 45.100 -0.003 0.000 1.039 108 G HN 0.534 nan 8.290 nan 0.000 0.523 109 R N -1.370 119.135 120.500 0.008 0.000 2.091 109 R HA -0.109 4.231 4.340 0.000 0.000 0.238 109 R C 2.365 178.677 176.300 0.020 0.000 1.136 109 R CA 2.116 58.223 56.100 0.012 0.000 0.959 109 R CB -0.226 30.081 30.300 0.011 0.000 0.856 109 R HN 0.625 nan 8.270 nan 0.000 0.437 110 T N -3.696 110.872 114.554 0.023 0.000 2.986 110 T HA 0.256 4.606 4.350 0.000 0.000 0.264 110 T C 0.064 174.790 174.700 0.044 0.000 0.964 110 T CA -0.336 61.783 62.100 0.032 0.000 0.895 110 T CB 0.590 69.474 68.868 0.026 0.000 1.163 110 T HN -0.062 nan 8.240 nan 0.000 0.517 111 L N 1.604 122.852 121.223 0.041 0.000 2.493 111 L HA 0.834 5.174 4.340 0.000 0.000 0.265 111 L C -1.219 175.685 176.870 0.057 0.000 0.954 111 L CA -0.775 54.099 54.840 0.056 0.000 0.844 111 L CB 1.971 44.053 42.059 0.038 0.000 1.302 111 L HN 0.308 nan 8.230 nan 0.000 0.405 112 A N 3.848 126.727 122.820 0.098 0.000 2.340 112 A HA 0.937 5.257 4.320 0.000 0.000 0.331 112 A C -1.458 176.209 177.584 0.137 0.000 1.140 112 A CA -0.558 51.533 52.037 0.089 0.000 0.801 112 A CB 1.722 20.766 19.000 0.073 0.000 1.234 112 A HN 0.477 nan 8.150 nan 0.000 0.469 113 V N 0.918 120.883 119.914 0.085 0.000 2.623 113 V HA 0.764 4.884 4.120 0.000 0.000 0.304 113 V C 0.379 176.508 176.094 0.058 0.000 1.054 113 V CA -0.022 62.325 62.300 0.077 0.000 0.882 113 V CB 1.795 33.635 31.823 0.029 0.000 1.002 113 V HN 1.365 nan 8.190 nan 0.000 0.424 114 G N 2.427 111.273 108.800 0.077 0.000 2.574 114 G HA2 0.776 4.736 3.960 0.000 0.000 0.299 114 G HA3 0.776 4.736 3.960 0.000 0.000 0.299 114 G C -1.742 173.170 174.900 0.020 0.000 1.298 114 G CA -0.482 44.642 45.100 0.041 0.000 0.952 114 G HN 0.744 nan 8.290 nan 0.000 0.477 115 D N -1.027 119.374 120.400 0.001 0.000 2.497 115 D HA 0.747 5.387 4.640 0.000 0.000 0.243 115 D C -0.630 175.659 176.300 -0.018 0.000 1.039 115 D CA -0.955 53.034 54.000 -0.018 0.000 1.052 115 D CB 2.111 42.895 40.800 -0.026 0.000 1.344 115 D HN 0.541 nan 8.370 nan 0.000 0.553 116 I N -0.543 120.003 120.570 -0.040 0.000 2.743 116 I HA 0.351 4.521 4.170 0.000 0.000 0.292 116 I C -1.816 174.256 176.117 -0.076 0.000 1.343 116 I CA -0.863 60.414 61.300 -0.039 0.000 1.038 116 I CB 1.485 39.457 38.000 -0.046 0.000 1.311 116 I HN 0.393 nan 8.210 nan 0.000 0.426 117 L N 6.806 127.987 121.223 -0.070 0.000 2.325 117 L HA 0.556 4.896 4.340 0.000 0.000 0.278 117 L C -1.273 175.420 176.870 -0.295 0.000 1.023 117 L CA -0.932 53.765 54.840 -0.237 0.000 0.811 117 L CB 1.729 43.618 42.059 -0.283 0.000 1.249 117 L HN 0.387 nan 8.230 nan 0.000 0.431 118 L N 2.942 123.899 121.223 -0.442 0.000 2.341 118 L HA 0.576 4.916 4.340 0.000 0.000 0.278 118 L C -0.864 175.703 176.870 -0.505 0.000 1.005 118 L CA -0.051 54.625 54.840 -0.274 0.000 0.818 118 L CB 1.373 43.371 42.059 -0.100 0.000 1.259 118 L HN 0.215 nan 8.230 nan 0.000 0.418 119 F N 0.058 120.031 119.950 0.038 0.000 2.540 119 F HA 0.451 4.978 4.527 0.000 0.000 0.317 119 F C 0.618 176.440 175.800 0.036 0.000 1.104 119 F CA -0.824 57.197 58.000 0.034 0.000 0.913 119 F CB 1.918 40.933 39.000 0.025 0.000 1.170 119 F HN 0.247 nan 8.300 nan 0.000 0.450 120 S N 1.612 117.432 115.700 0.201 0.000 2.498 120 S HA 0.011 4.482 4.470 0.000 0.000 0.281 120 S C 0.030 174.711 174.600 0.135 0.000 1.265 120 S CA -0.405 57.876 58.200 0.135 0.000 1.071 120 S CB 0.061 63.317 63.200 0.093 0.000 0.894 120 S HN 0.630 nan 8.310 nan 0.000 0.491 121 E N 2.521 122.779 120.200 0.097 0.000 2.558 121 E HA 0.319 4.669 4.350 0.000 0.000 0.255 121 E C 0.754 177.377 176.600 0.037 0.000 0.968 121 E CA 0.624 57.059 56.400 0.057 0.000 0.939 121 E CB 0.019 29.741 29.700 0.037 0.000 0.921 121 E HN 0.856 nan 8.360 nan 0.000 0.477 125 A N 3.746 126.681 122.820 0.192 0.000 2.404 125 A HA 0.397 4.717 4.320 0.000 0.000 0.273 125 A C -2.280 175.409 177.584 0.174 0.000 1.144 125 A CA -0.933 51.206 52.037 0.169 0.000 0.806 125 A CB -0.288 18.767 19.000 0.092 0.000 1.080 125 A HN -0.096 nan 8.150 nan 0.000 0.509 126 P HA 0.109 nan 4.420 nan 0.000 0.271 126 P C 1.114 178.328 177.300 -0.143 0.000 1.216 126 P CA -0.107 62.824 63.100 -0.283 0.000 0.776 126 P CB 0.953 32.325 31.700 -0.547 0.000 0.881 127 V N -0.042 119.789 119.914 -0.137 0.000 2.649 127 V HA 0.340 4.460 4.120 0.000 0.000 0.248 127 V C 0.677 176.754 176.094 -0.028 0.000 1.054 127 V CA 1.374 63.657 62.300 -0.030 0.000 1.073 127 V CB -0.974 30.865 31.823 0.027 0.000 0.699 127 V HN 0.710 nan 8.190 nan 0.000 0.463 128 A N 0.661 123.408 122.820 -0.123 0.000 2.609 128 A HA 0.889 5.209 4.320 0.000 0.000 0.291 128 A C -0.621 176.839 177.584 -0.207 0.000 1.096 128 A CA -0.858 51.104 52.037 -0.126 0.000 0.684 128 A CB 1.525 20.494 19.000 -0.052 0.000 1.282 128 A HN 0.737 nan 8.150 nan 0.000 0.412 129 R N -0.311 120.066 120.500 -0.205 0.000 2.837 129 R HA 0.912 5.252 4.340 0.000 0.000 0.271 129 R C -0.594 175.586 176.300 -0.199 0.000 0.993 129 R CA -0.311 55.677 56.100 -0.187 0.000 0.931 129 R CB 1.911 32.122 30.300 -0.148 0.000 1.206 129 R HN 0.925 nan 8.270 nan 0.000 0.474 130 S N 0.052 115.656 115.700 -0.160 0.000 2.541 130 S HA 0.604 5.074 4.470 0.000 0.000 0.271 130 S C -1.040 173.491 174.600 -0.115 0.000 1.133 130 S CA -0.544 57.559 58.200 -0.160 0.000 0.876 130 S CB 2.023 65.111 63.200 -0.186 0.000 1.105 130 S HN 0.683 nan 8.310 nan 0.000 0.470 134 Y N 0.876 121.185 120.300 0.016 0.000 2.536 134 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 134 Y C 0.566 176.485 175.900 0.031 0.000 1.000 134 Y CA -1.033 57.087 58.100 0.033 0.000 1.051 134 Y CB 2.012 40.513 38.460 0.068 0.000 1.259 134 Y HN 0.734 nan 8.280 nan 0.000 0.468 135 S N 1.324 117.131 115.700 0.179 0.000 2.549 135 S HA 0.805 5.275 4.470 0.000 0.000 0.297 135 S C -0.950 173.729 174.600 0.132 0.000 1.115 135 S CA -0.723 57.549 58.200 0.120 0.000 1.059 135 S CB 1.266 64.508 63.200 0.071 0.000 1.046 135 S HN 0.483 nan 8.310 nan 0.000 0.506 136 I N 2.770 123.397 120.570 0.096 0.000 2.382 136 I HA 0.380 4.550 4.170 0.000 0.000 0.285 136 I C -2.418 173.738 176.117 0.064 0.000 1.007 136 I CA -2.134 59.217 61.300 0.084 0.000 1.142 136 I CB 1.448 39.487 38.000 0.065 0.000 1.289 136 I HN 0.459 nan 8.210 nan 0.000 0.453 137 P HA 0.306 nan 4.420 nan 0.000 0.274 137 P C -2.108 175.217 177.300 0.042 0.000 1.246 137 P CA -0.764 62.365 63.100 0.049 0.000 0.795 137 P CB -0.429 31.301 31.700 0.051 0.000 1.006 138 P HA 0.000 nan 4.420 nan 0.000 0.216 138 P CA 0.000 63.117 63.100 0.028 0.000 0.800 138 P CB 0.000 31.715 31.700 0.025 0.000 0.726