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 3lmv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKEXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 R N 1.315 121.833 120.500 0.029 0.000 2.599 2 R HA 0.949 5.289 4.340 0.000 0.000 0.295 2 R C -1.274 174.949 176.300 -0.128 0.000 0.963 2 R CA -1.000 54.982 56.100 -0.196 0.000 0.883 2 R CB 2.635 32.746 30.300 -0.314 0.000 1.171 2 R HN 1.035 nan 8.270 nan 0.000 0.450 3 V N 3.507 123.299 119.914 -0.203 0.000 2.709 3 V HA 0.441 4.562 4.120 0.000 0.000 0.308 3 V C -1.106 174.960 176.094 -0.047 0.000 1.062 3 V CA -0.708 61.564 62.300 -0.047 0.000 0.901 3 V CB 2.308 34.144 31.823 0.021 0.000 1.003 3 V HN 0.481 nan 8.190 nan 0.000 0.425 4 V N 8.071 128.065 119.914 0.133 0.000 2.347 4 V HA 0.511 4.631 4.120 0.000 0.000 0.280 4 V C -0.016 176.227 176.094 0.249 0.000 1.021 4 V CA -0.302 62.120 62.300 0.202 0.000 0.847 4 V CB 1.383 33.325 31.823 0.199 0.000 0.990 4 V HN 0.695 nan 8.190 nan 0.000 0.444 5 I N 5.325 125.985 120.570 0.151 0.000 2.354 5 I HA 0.452 4.622 4.170 0.000 0.000 0.292 5 I C -0.067 176.116 176.117 0.111 0.000 0.989 5 I CA -0.263 61.105 61.300 0.113 0.000 1.188 5 I CB 1.434 39.466 38.000 0.054 0.000 1.342 5 I HN 0.563 nan 8.210 nan 0.000 0.457 6 Q N 5.822 125.694 119.800 0.119 0.000 2.337 6 Q HA 0.461 4.802 4.340 0.000 0.000 0.270 6 Q C -0.667 175.354 176.000 0.036 0.000 1.043 6 Q CA -0.935 54.922 55.803 0.090 0.000 0.794 6 Q CB 3.008 31.842 28.738 0.160 0.000 1.281 6 Q HN 0.485 nan 8.270 nan 0.000 0.446 7 R N 1.759 122.240 120.500 -0.030 0.000 2.442 7 R HA 0.359 4.699 4.340 0.000 0.000 0.291 7 R C -0.501 175.811 176.300 0.019 0.000 1.069 7 R CA -0.092 55.959 56.100 -0.081 0.000 1.022 7 R CB 0.525 30.650 30.300 -0.291 0.000 0.976 7 R HN 0.525 nan 8.270 nan 0.000 0.443 8 V N 0.881 120.850 119.914 0.092 0.000 3.078 8 V HA 0.412 4.532 4.120 0.000 0.000 0.311 8 V C -0.019 176.111 176.094 0.061 0.000 1.138 8 V CA -0.856 61.484 62.300 0.066 0.000 1.007 8 V CB 2.384 34.233 31.823 0.043 0.000 1.045 8 V HN 0.817 nan 8.190 nan 0.000 0.432 9 K N 1.709 122.120 120.400 0.019 0.000 2.356 9 K HA 0.556 4.877 4.320 0.000 0.000 0.195 9 K C 0.638 177.205 176.600 -0.055 0.000 1.037 9 K CA 0.859 57.132 56.287 -0.024 0.000 1.014 9 K CB 0.803 33.298 32.500 -0.007 0.000 0.815 9 K HN 1.149 nan 8.250 nan 0.000 0.507 10 G N -0.087 108.696 108.800 -0.029 0.000 2.489 10 G HA2 0.576 4.537 3.960 0.000 0.000 0.291 10 G HA3 0.576 4.537 3.960 0.000 0.000 0.291 10 G C -2.024 172.867 174.900 -0.016 0.000 1.487 10 G CA -0.484 44.596 45.100 -0.034 0.000 0.795 10 G HN 0.067 nan 8.290 nan 0.000 0.513 11 A N 0.098 122.905 122.820 -0.022 0.000 2.488 11 A HA 0.821 5.141 4.320 0.000 0.000 0.298 11 A C -1.107 176.465 177.584 -0.019 0.000 1.044 11 A CA -0.538 51.488 52.037 -0.017 0.000 0.693 11 A CB 1.249 20.232 19.000 -0.028 0.000 1.272 11 A HN 0.893 nan 8.150 nan 0.000 0.402 12 I N 2.772 123.335 120.570 -0.011 0.000 2.439 12 I HA 0.308 4.478 4.170 0.000 0.000 0.283 12 I C -0.749 175.363 176.117 -0.009 0.000 1.023 12 I CA -0.341 60.953 61.300 -0.009 0.000 1.100 12 I CB 1.569 39.567 38.000 -0.003 0.000 1.238 12 I HN 0.615 nan 8.210 nan 0.000 0.445 13 L N 6.301 127.516 121.223 -0.013 0.000 2.292 13 L HA 0.501 4.842 4.340 0.000 0.000 0.284 13 L C -0.270 176.599 176.870 -0.002 0.000 1.065 13 L CA 0.256 55.086 54.840 -0.016 0.000 0.806 13 L CB 1.022 43.066 42.059 -0.024 0.000 1.175 13 L HN 0.600 nan 8.230 nan 0.000 0.431 14 S N 3.638 119.338 115.700 -0.000 0.000 2.568 14 S HA 0.769 5.239 4.470 0.000 0.000 0.293 14 S C -0.727 173.894 174.600 0.035 0.000 1.089 14 S CA -0.738 57.476 58.200 0.023 0.000 0.945 14 S CB 2.086 65.309 63.200 0.038 0.000 1.077 14 S HN 0.526 nan 8.310 nan 0.000 0.485 15 V N -0.629 119.323 119.914 0.063 0.000 3.046 15 V HA 0.662 4.782 4.120 0.000 0.000 0.316 15 V C -0.340 175.828 176.094 0.124 0.000 1.104 15 V CA -1.551 60.811 62.300 0.103 0.000 1.006 15 V CB 1.301 33.172 31.823 0.081 0.000 1.058 15 V HN 0.812 nan 8.190 nan 0.000 0.440 16 R N 1.311 121.906 120.500 0.159 0.000 2.421 16 R HA 0.437 4.778 4.340 0.000 0.000 0.305 16 R C 0.633 176.970 176.300 0.061 0.000 1.039 16 R CA 0.671 56.828 56.100 0.096 0.000 1.003 16 R CB 0.277 30.612 30.300 0.059 0.000 0.959 16 R HN 1.036 nan 8.270 nan 0.000 0.427 17 K N 3.362 123.789 120.400 0.045 0.000 2.527 17 K HA -0.067 4.253 4.320 0.000 0.000 0.278 17 K C 0.246 176.863 176.600 0.029 0.000 0.981 17 K CA 0.562 56.869 56.287 0.034 0.000 1.009 17 K CB -0.200 32.315 32.500 0.026 0.000 0.895 17 K HN 0.798 nan 8.250 nan 0.000 0.493 28 E N 3.089 123.316 120.200 0.046 0.000 2.308 28 E HA 0.527 4.877 4.350 0.000 0.000 0.275 28 E C -1.548 175.071 176.600 0.032 0.000 0.890 28 E CA -0.722 55.699 56.400 0.035 0.000 0.754 28 E CB 2.327 32.047 29.700 0.032 0.000 1.207 28 E HN 0.540 nan 8.360 nan 0.000 0.426 29 I N 5.596 126.180 120.570 0.024 0.000 2.529 29 I HA 0.133 4.304 4.170 0.000 0.000 0.284 29 I C 1.129 177.257 176.117 0.018 0.000 1.082 29 I CA 0.090 61.401 61.300 0.018 0.000 1.406 29 I CB 0.715 38.723 38.000 0.012 0.000 1.405 29 I HN 0.661 nan 8.210 nan 0.000 0.548 30 I N 0.508 121.088 120.570 0.017 0.000 4.557 30 I HA 0.375 4.546 4.170 0.000 0.000 0.333 30 I C 0.195 176.320 176.117 0.014 0.000 1.332 30 I CA 0.086 61.397 61.300 0.019 0.000 1.240 30 I CB 0.923 38.940 38.000 0.028 0.000 1.312 30 I HN 0.416 nan 8.210 nan 0.000 0.457 31 S N 0.835 116.538 115.700 0.006 0.000 2.535 31 S HA 0.537 5.007 4.470 0.000 0.000 0.272 31 S C -1.474 173.120 174.600 -0.011 0.000 1.149 31 S CA -0.438 57.760 58.200 -0.002 0.000 0.888 31 S CB 2.317 65.516 63.200 -0.002 0.000 1.110 31 S HN 0.470 nan 8.310 nan 0.000 0.463 32 E N 2.549 122.738 120.200 -0.017 0.000 2.354 32 E HA 0.602 4.952 4.350 0.000 0.000 0.283 32 E C -1.493 175.089 176.600 -0.030 0.000 0.938 32 E CA -0.677 55.710 56.400 -0.021 0.000 0.777 32 E CB 1.194 30.884 29.700 -0.016 0.000 1.222 32 E HN 0.683 nan 8.360 nan 0.000 0.423 33 I N 0.501 121.050 120.570 -0.035 0.000 2.892 33 I HA 0.631 4.801 4.170 0.000 0.000 0.306 33 I C -0.135 175.952 176.117 -0.051 0.000 1.078 33 I CA -0.972 60.303 61.300 -0.042 0.000 1.032 33 I CB 1.819 39.793 38.000 -0.044 0.000 1.229 33 I HN 0.254 nan 8.210 nan 0.000 0.435 34 K N 2.911 123.270 120.400 -0.069 0.000 3.336 34 K HA 0.323 4.643 4.320 0.000 0.000 0.260 34 K C -0.280 176.218 176.600 -0.169 0.000 1.053 34 K CA -0.391 55.834 56.287 -0.102 0.000 1.662 34 K CB -0.457 31.979 32.500 -0.106 0.000 2.392 34 K HN 0.691 nan 8.250 nan 0.000 0.748 35 N N 0.074 118.571 118.700 -0.339 0.000 2.458 35 N HA 0.346 5.087 4.740 0.000 0.000 0.258 35 N C 0.344 175.535 175.510 -0.533 0.000 1.219 35 N CA 0.910 53.595 53.050 -0.607 0.000 0.902 35 N CB 0.531 38.186 38.487 -1.386 0.000 1.076 35 N HN 0.623 nan 8.380 nan 0.000 0.455 36 G N 0.039 108.779 108.800 -0.099 0.000 2.351 36 G HA2 0.193 4.153 3.960 0.000 0.000 0.279 36 G HA3 0.193 4.153 3.960 0.000 0.000 0.279 36 G C -1.833 173.278 174.900 0.353 0.000 1.297 36 G CA -0.953 44.277 45.100 0.215 0.000 0.886 36 G HN 0.382 nan 8.290 nan 0.000 0.493 37 L N 0.606 121.988 121.223 0.265 0.000 2.325 37 L HA 0.700 5.040 4.340 0.000 0.000 0.278 37 L C -0.122 176.754 176.870 0.011 0.000 1.023 37 L CA -0.840 54.087 54.840 0.145 0.000 0.811 37 L CB 1.999 44.142 42.059 0.141 0.000 1.249 37 L HN 0.579 nan 8.230 nan 0.000 0.431 38 I N 2.111 122.662 120.570 -0.032 0.000 2.321 38 I HA 0.331 4.501 4.170 0.000 0.000 0.291 38 I C -0.867 175.114 176.117 -0.227 0.000 0.998 38 I CA -0.146 61.046 61.300 -0.181 0.000 1.227 38 I CB 0.771 38.638 38.000 -0.221 0.000 1.368 38 I HN 0.631 nan 8.210 nan 0.000 0.466 39 C N 7.572 126.693 119.300 -0.298 0.000 2.293 39 C HA 0.443 4.903 4.460 0.000 0.000 0.323 39 C C -0.332 174.514 174.990 -0.240 0.000 1.240 39 C CA -0.734 58.187 59.018 -0.162 0.000 1.497 39 C CB -0.532 27.172 27.740 -0.060 0.000 2.171 39 C HN 0.545 nan 8.230 nan 0.000 0.465 40 F N 3.417 123.384 119.950 0.028 0.000 2.421 40 F HA 0.442 4.969 4.527 0.001 0.000 0.358 40 F C 0.370 176.196 175.800 0.043 0.000 1.115 40 F CA -0.247 57.766 58.000 0.022 0.000 1.160 40 F CB 0.439 39.431 39.000 -0.013 0.000 1.123 40 F HN 0.416 nan 8.300 nan 0.000 0.508 41 L N 3.686 125.036 121.223 0.213 0.000 2.298 41 L HA 0.703 5.043 4.340 0.000 0.000 0.284 41 L C -0.037 176.970 176.870 0.229 0.000 1.013 41 L CA -0.415 54.557 54.840 0.221 0.000 0.824 41 L CB 1.102 43.340 42.059 0.298 0.000 1.221 41 L HN 0.721 nan 8.230 nan 0.000 0.418 42 G N 6.212 115.122 108.800 0.184 0.000 2.370 42 G HA2 0.542 4.502 3.960 0.000 0.000 0.317 42 G HA3 0.542 4.502 3.960 0.000 0.000 0.317 42 G C -0.691 174.573 174.900 0.607 0.000 1.162 42 G CA -0.486 44.788 45.100 0.290 0.000 0.922 42 G HN 0.551 nan 8.290 nan 0.000 0.454 43 I N 2.666 123.605 120.570 0.616 0.000 2.331 43 I HA 0.222 4.392 4.170 0.000 0.000 0.292 43 I C 0.301 176.490 176.117 0.120 0.000 0.998 43 I CA -0.877 60.636 61.300 0.356 0.000 1.267 43 I CB 1.404 39.507 38.000 0.172 0.000 1.386 43 I HN 0.453 nan 8.210 nan 0.000 0.476 44 H N 5.990 124.974 119.070 -0.144 0.000 2.482 44 H HA 0.219 4.775 4.556 0.000 0.000 0.344 44 H C 0.908 176.066 175.328 -0.283 0.000 1.151 44 H CA 0.268 56.018 56.048 -0.496 0.000 1.300 44 H CB 1.640 31.339 29.762 -0.104 0.000 1.494 44 H HN 0.716 nan 8.280 nan 0.000 0.542 45 K N 3.002 123.001 120.400 -0.669 0.000 2.127 45 K HA -0.185 4.135 4.320 0.000 0.000 0.208 45 K C 1.004 177.609 176.600 0.008 0.000 1.047 45 K CA 2.090 58.200 56.287 -0.296 0.000 0.927 45 K CB -0.400 31.878 32.500 -0.369 0.000 0.716 45 K HN 0.672 nan 8.250 nan 0.000 0.450 46 N N 0.986 119.896 118.700 0.349 0.000 2.321 46 N HA 0.110 4.850 4.740 0.000 0.000 0.242 46 N C -1.156 174.462 175.510 0.179 0.000 1.141 46 N CA -0.340 52.831 53.050 0.202 0.000 0.864 46 N CB 0.507 39.063 38.487 0.116 0.000 1.100 46 N HN 0.406 nan 8.380 nan 0.000 0.510 47 D N 0.884 121.364 120.400 0.134 0.000 2.350 47 D HA 0.089 4.729 4.640 0.000 0.000 0.249 47 D C 0.880 177.276 176.300 0.161 0.000 1.119 47 D CA 0.336 54.386 54.000 0.083 0.000 0.886 47 D CB 1.244 41.953 40.800 -0.152 0.000 1.195 47 D HN 0.218 nan 8.370 nan 0.000 0.437 48 T N -1.106 113.612 114.554 0.273 0.000 2.923 48 T HA 0.134 4.484 4.350 0.000 0.000 0.281 48 T C 1.242 176.284 174.700 0.571 0.000 0.995 48 T CA -0.933 61.400 62.100 0.387 0.000 0.985 48 T CB 1.051 70.069 68.868 0.250 0.000 1.114 48 T HN 0.552 nan 8.240 nan 0.000 0.548 49 W N 0.656 122.116 121.300 0.268 0.000 2.374 49 W HA -0.155 4.505 4.660 -0.001 0.000 0.288 49 W C 1.839 178.425 176.519 0.110 0.000 1.218 49 W CA 1.357 58.773 57.345 0.120 0.000 1.245 49 W CB -0.063 29.387 29.460 -0.016 0.000 1.126 49 W HN 0.787 nan 8.180 nan 0.000 0.545 50 E N 0.310 120.591 120.200 0.135 0.000 2.110 50 E HA -0.228 4.122 4.350 0.000 0.000 0.193 50 E C 1.443 178.035 176.600 -0.012 0.000 0.988 50 E CA 1.716 58.124 56.400 0.012 0.000 0.804 50 E CB -0.681 29.058 29.700 0.066 0.000 0.745 50 E HN 0.404 nan 8.360 nan 0.000 0.458 51 D N -0.046 120.391 120.400 0.061 0.000 2.104 51 D HA -0.123 4.517 4.640 0.000 0.000 0.194 51 D C 2.086 178.404 176.300 0.030 0.000 0.994 51 D CA 1.550 55.576 54.000 0.044 0.000 0.830 51 D CB -0.333 40.512 40.800 0.076 0.000 0.959 51 D HN 0.374 nan 8.370 nan 0.000 0.452 52 A N 1.092 123.913 122.820 0.002 0.000 1.898 52 A HA -0.125 4.196 4.320 0.000 0.000 0.216 52 A C 2.162 179.455 177.584 -0.484 0.000 1.181 52 A CA 0.709 52.629 52.037 -0.195 0.000 0.620 52 A CB -0.509 18.269 19.000 -0.369 0.000 0.819 52 A HN 0.124 nan 8.150 nan 0.000 0.442 53 L N -1.550 119.285 121.223 -0.646 0.000 2.042 53 L HA -0.188 4.152 4.340 0.000 0.000 0.210 53 L C 2.339 179.047 176.870 -0.270 0.000 1.076 53 L CA 2.022 56.545 54.840 -0.528 0.000 0.749 53 L CB -1.675 40.130 42.059 -0.423 0.000 0.893 53 L HN 0.630 nan 8.230 nan 0.000 0.432 54 Y N 0.104 120.257 120.300 -0.245 0.000 2.114 54 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 54 Y C 2.585 178.397 175.900 -0.147 0.000 1.143 54 Y CA 1.504 59.507 58.100 -0.161 0.000 1.135 54 Y CB -0.004 38.385 38.460 -0.119 0.000 0.980 54 Y HN 0.029 nan 8.280 nan 0.000 0.499 55 I N 0.439 121.007 120.570 -0.002 0.000 2.118 55 I HA -0.357 3.813 4.170 0.000 0.000 0.241 55 I C 2.451 178.490 176.117 -0.129 0.000 1.070 55 I CA 1.866 63.146 61.300 -0.034 0.000 1.327 55 I CB -1.423 36.598 38.000 0.035 0.000 1.034 55 I HN 0.337 nan 8.210 nan 0.000 0.405 56 I N 0.295 120.675 120.570 -0.316 0.000 2.264 56 I HA -0.310 3.860 4.170 0.000 0.000 0.248 56 I C 2.854 178.804 176.117 -0.278 0.000 1.111 56 I CA 1.312 62.269 61.300 -0.572 0.000 1.382 56 I CB -0.448 36.963 38.000 -0.981 0.000 1.060 56 I HN 0.217 nan 8.210 nan 0.000 0.418 57 R N 1.132 121.459 120.500 -0.287 0.000 2.073 57 R HA -0.170 4.170 4.340 0.000 0.000 0.234 57 R C 2.294 178.470 176.300 -0.207 0.000 1.134 57 R CA 1.353 57.309 56.100 -0.240 0.000 0.952 57 R CB 0.015 30.143 30.300 -0.287 0.000 0.850 57 R HN 0.076 nan 8.270 nan 0.000 0.433 58 K N 0.306 120.534 120.400 -0.286 0.000 2.097 58 K HA -0.102 4.219 4.320 0.000 0.000 0.205 58 K C 2.159 178.724 176.600 -0.058 0.000 1.050 58 K CA 1.259 57.416 56.287 -0.216 0.000 0.938 58 K CB -0.662 31.662 32.500 -0.293 0.000 0.718 58 K HN 0.318 nan 8.250 nan 0.000 0.442 59 C N 0.849 120.167 119.300 0.030 0.000 2.429 59 C HA -0.041 4.419 4.460 0.000 0.000 0.277 59 C C 2.718 177.786 174.990 0.130 0.000 1.262 59 C CA 0.512 59.611 59.018 0.136 0.000 1.733 59 C CB -0.884 27.045 27.740 0.314 0.000 2.010 59 C HN 0.364 nan 8.230 nan 0.000 0.483 60 L N 0.669 121.959 121.223 0.112 0.000 2.313 60 L HA 0.004 4.344 4.340 0.000 0.000 0.214 60 L C 1.835 178.689 176.870 -0.026 0.000 1.119 60 L CA 1.055 55.913 54.840 0.030 0.000 0.809 60 L CB -0.405 41.658 42.059 0.007 0.000 0.933 60 L HN 0.491 nan 8.230 nan 0.000 0.449 61 N N -0.875 117.814 118.700 -0.017 0.000 2.257 61 N HA 0.188 4.928 4.740 0.000 0.000 0.200 61 N C 0.445 175.962 175.510 0.013 0.000 1.163 61 N CA -0.082 52.954 53.050 -0.023 0.000 0.891 61 N CB 0.972 39.425 38.487 -0.058 0.000 1.067 61 N HN 0.159 nan 8.380 nan 0.000 0.497 62 L N 2.362 123.598 121.223 0.022 0.000 2.559 62 L HA 0.032 4.372 4.340 0.000 0.000 0.274 62 L C 0.449 177.390 176.870 0.118 0.000 1.205 62 L CA 0.337 55.200 54.840 0.040 0.000 0.907 62 L CB 0.283 42.351 42.059 0.015 0.000 1.153 62 L HN -0.175 nan 8.230 nan 0.000 0.490 63 R N 5.408 125.990 120.500 0.136 0.000 2.419 63 R HA 0.224 4.564 4.340 0.000 0.000 0.305 63 R C 0.311 176.803 176.300 0.321 0.000 1.242 63 R CA -0.054 56.179 56.100 0.221 0.000 1.105 63 R CB 0.284 30.695 30.300 0.185 0.000 1.116 63 R HN 0.627 nan 8.270 nan 0.000 0.523 64 L N 1.070 122.448 121.223 0.258 0.000 2.766 64 L HA 0.311 4.651 4.340 0.000 0.000 0.242 64 L C 0.051 176.760 176.870 -0.267 0.000 1.136 64 L CA -0.262 54.639 54.840 0.102 0.000 0.933 64 L CB 0.306 42.208 42.059 -0.263 0.000 1.241 64 L HN 0.448 nan 8.230 nan 0.000 0.522 65 W N 1.077 122.411 121.300 0.057 0.000 2.606 65 W HA 0.338 4.998 4.660 0.000 0.000 0.332 65 W C -0.187 176.255 176.519 -0.127 0.000 1.052 65 W CA -0.809 56.512 57.345 -0.040 0.000 1.223 65 W CB 1.382 30.861 29.460 0.032 0.000 1.383 65 W HN -0.058 nan 8.180 nan 0.000 0.524 66 N N 2.188 120.884 118.700 -0.007 0.000 2.482 66 N HA -0.021 4.719 4.740 0.000 0.000 0.260 66 N C -0.178 175.346 175.510 0.024 0.000 1.236 66 N CA 0.077 53.077 53.050 -0.082 0.000 0.938 66 N CB 0.420 38.815 38.487 -0.153 0.000 1.128 66 N HN 0.215 nan 8.380 nan 0.000 0.448 67 N N 1.092 119.792 118.700 -0.000 0.000 2.816 67 N HA 0.090 4.830 4.740 0.000 0.000 0.236 67 N C -1.241 174.265 175.510 -0.008 0.000 1.076 67 N CA -0.486 52.567 53.050 0.005 0.000 0.902 67 N CB -0.298 38.194 38.487 0.007 0.000 1.149 67 N HN 0.640 nan 8.380 nan 0.000 0.506 68 D N 3.433 123.829 120.400 -0.007 0.000 2.737 68 D HA -0.267 4.373 4.640 0.000 0.000 0.238 68 D C 0.359 176.650 176.300 -0.015 0.000 1.157 68 D CA 1.762 55.756 54.000 -0.009 0.000 0.694 68 D CB -1.390 39.406 40.800 -0.007 0.000 1.021 68 D HN 0.889 nan 8.370 nan 0.000 0.420 69 N N -0.724 117.959 118.700 -0.027 0.000 2.108 69 N HA -0.257 4.484 4.740 0.000 0.000 0.201 69 N C -0.888 174.596 175.510 -0.043 0.000 1.644 69 N CA 0.662 53.693 53.050 -0.032 0.000 3.689 69 N CB -1.027 37.450 38.487 -0.017 0.000 1.044 69 N HN 0.376 nan 8.380 nan 0.000 0.708 70 K N 2.764 123.146 120.400 -0.029 0.000 2.436 70 K HA 0.110 4.430 4.320 0.000 0.000 0.282 70 K C -0.028 176.530 176.600 -0.071 0.000 1.044 70 K CA 0.832 57.106 56.287 -0.023 0.000 1.028 70 K CB 0.764 33.266 32.500 0.004 0.000 0.919 70 K HN 0.303 nan 8.250 nan 0.000 0.474 71 T N -0.381 114.109 114.554 -0.106 0.000 2.909 71 T HA 0.190 4.540 4.350 0.000 0.000 0.289 71 T C -0.210 174.384 174.700 -0.176 0.000 1.005 71 T CA -0.820 61.065 62.100 -0.358 0.000 1.084 71 T CB 0.102 68.678 68.868 -0.487 0.000 0.975 71 T HN 0.791 nan 8.240 nan 0.000 0.509 72 W N 0.571 121.883 121.300 0.021 0.000 5.721 72 W HA -0.150 4.509 4.660 -0.000 0.000 0.406 72 W C 0.297 176.836 176.519 0.034 0.000 1.576 72 W CA 0.497 57.852 57.345 0.015 0.000 0.977 72 W CB -1.995 27.463 29.460 -0.003 0.000 2.771 72 W HN 0.930 nan 8.180 nan 0.000 1.435 73 D N -0.097 120.407 120.400 0.173 0.000 2.626 73 D HA 0.059 4.699 4.640 0.000 0.000 0.274 73 D C 0.866 177.240 176.300 0.123 0.000 1.045 73 D CA 0.869 54.943 54.000 0.124 0.000 0.925 73 D CB 0.416 41.257 40.800 0.068 0.000 1.260 73 D HN -0.157 nan 8.370 nan 0.000 0.490 74 K N 1.313 121.811 120.400 0.162 0.000 2.221 74 K HA 0.350 4.670 4.320 0.000 0.000 0.258 74 K C -0.467 176.301 176.600 0.280 0.000 0.944 74 K CA -0.672 55.704 56.287 0.149 0.000 0.823 74 K CB 1.767 34.314 32.500 0.079 0.000 1.113 74 K HN 0.209 nan 8.250 nan 0.000 0.431 75 N N -0.530 118.276 118.700 0.176 0.000 2.478 75 N HA 0.070 4.810 4.740 0.000 0.000 0.275 75 N C 0.853 176.446 175.510 0.139 0.000 1.221 75 N CA -0.769 52.429 53.050 0.247 0.000 0.979 75 N CB 0.380 38.933 38.487 0.111 0.000 1.202 75 N HN 0.142 nan 8.380 nan 0.000 0.564 76 V N 0.127 120.184 119.914 0.239 0.000 2.469 76 V HA -0.255 3.865 4.120 0.000 0.000 0.251 76 V C 1.846 177.827 176.094 -0.188 0.000 1.064 76 V CA 1.943 64.256 62.300 0.021 0.000 1.066 76 V CB -0.710 31.248 31.823 0.224 0.000 0.667 76 V HN 0.697 nan 8.190 nan 0.000 0.461 77 K N -0.610 119.617 120.400 -0.289 0.000 2.025 77 K HA -0.140 4.180 4.320 0.000 0.000 0.207 77 K C 1.910 178.385 176.600 -0.209 0.000 1.049 77 K CA 1.592 57.639 56.287 -0.399 0.000 0.933 77 K CB -0.433 31.765 32.500 -0.504 0.000 0.714 77 K HN 0.459 nan 8.250 nan 0.000 0.438 78 D N 1.225 121.513 120.400 -0.187 0.000 2.149 78 D HA -0.182 4.459 4.640 0.000 0.000 0.194 78 D C 1.665 177.808 176.300 -0.263 0.000 1.001 78 D CA 1.288 55.187 54.000 -0.168 0.000 0.849 78 D CB -0.097 40.630 40.800 -0.121 0.000 0.939 78 D HN 0.179 nan 8.370 nan 0.000 0.449 79 L N -0.247 120.701 121.223 -0.457 0.000 2.592 79 L HA 0.091 4.431 4.340 0.000 0.000 0.227 79 L C 0.303 176.766 176.870 -0.678 0.000 1.127 79 L CA -0.149 54.224 54.840 -0.778 0.000 0.884 79 L CB -0.165 40.967 42.059 -1.545 0.000 1.065 79 L HN -0.089 nan 8.230 nan 0.000 0.457 80 N N -0.740 117.780 118.700 -0.299 0.000 2.735 80 N HA -0.234 4.506 4.740 0.000 0.000 0.248 80 N C -0.504 175.054 175.510 0.080 0.000 1.083 80 N CA 0.619 53.648 53.050 -0.036 0.000 0.703 80 N CB -1.013 37.449 38.487 -0.042 0.000 1.005 80 N HN 0.170 nan 8.380 nan 0.000 0.550 81 Y N 0.533 120.797 120.300 -0.061 0.000 2.340 81 Y HA 0.449 5.000 4.550 0.001 0.000 0.327 81 Y C 1.418 177.357 175.900 0.066 0.000 1.321 81 Y CA -0.784 57.259 58.100 -0.095 0.000 1.433 81 Y CB 0.547 38.807 38.460 -0.332 0.000 1.373 81 Y HN 0.058 nan 8.280 nan 0.000 0.538 82 E N 0.172 120.489 120.200 0.195 0.000 2.243 82 E HA 0.639 4.990 4.350 0.000 0.000 0.260 82 E C -1.597 175.064 176.600 0.103 0.000 0.985 82 E CA -0.876 55.593 56.400 0.116 0.000 0.858 82 E CB 1.612 31.322 29.700 0.016 0.000 1.210 82 E HN 0.219 nan 8.360 nan 0.000 0.411 83 L N 1.549 122.786 121.223 0.024 0.000 2.381 83 L HA 0.330 4.670 4.340 0.000 0.000 0.274 83 L C -1.335 175.457 176.870 -0.131 0.000 0.988 83 L CA -0.610 54.190 54.840 -0.068 0.000 0.824 83 L CB 1.479 43.427 42.059 -0.185 0.000 1.263 83 L HN 0.324 nan 8.230 nan 0.000 0.410 84 L N 5.155 126.299 121.223 -0.132 0.000 2.262 84 L HA 0.560 4.900 4.340 0.000 0.000 0.288 84 L C -0.817 175.939 176.870 -0.190 0.000 1.035 84 L CA -0.120 54.635 54.840 -0.141 0.000 0.820 84 L CB 0.501 42.484 42.059 -0.127 0.000 1.204 84 L HN 0.312 nan 8.230 nan 0.000 0.424 85 I N 6.855 127.332 120.570 -0.154 0.000 2.304 85 I HA 0.338 4.508 4.170 0.000 0.000 0.291 85 I C -0.261 175.892 176.117 0.060 0.000 1.018 85 I CA -0.430 60.807 61.300 -0.104 0.000 1.260 85 I CB 1.201 39.116 38.000 -0.141 0.000 1.390 85 I HN 0.235 nan 8.210 nan 0.000 0.475 86 V N 5.555 125.463 119.914 -0.010 0.000 2.487 86 V HA 0.336 4.456 4.120 0.000 0.000 0.298 86 V C 0.378 176.531 176.094 0.097 0.000 1.028 86 V CA -0.803 61.503 62.300 0.011 0.000 0.860 86 V CB 1.927 33.626 31.823 -0.206 0.000 0.991 86 V HN 0.852 nan 8.190 nan 0.000 0.427 87 S N 3.724 119.440 115.700 0.028 0.000 2.531 87 S HA 0.476 4.946 4.470 0.000 0.000 0.279 87 S C -0.253 174.289 174.600 -0.097 0.000 1.305 87 S CA -0.427 57.728 58.200 -0.075 0.000 1.058 87 S CB 1.192 64.051 63.200 -0.569 0.000 0.899 87 S HN 0.730 nan 8.310 nan 0.000 0.493 88 Q N 1.714 121.514 119.800 -0.000 0.000 3.605 88 Q HA 0.324 4.664 4.340 0.000 0.000 0.222 88 Q C -0.118 175.849 176.000 -0.055 0.000 0.915 88 Q CA -0.615 55.148 55.803 -0.065 0.000 0.731 88 Q CB -0.089 28.695 28.738 0.077 0.000 1.423 88 Q HN 0.772 nan 8.270 nan 0.000 0.446 89 F N -0.394 119.543 119.950 -0.021 0.000 2.365 89 F HA 0.023 4.550 4.527 0.000 0.000 0.300 89 F C 1.656 177.530 175.800 0.122 0.000 1.090 89 F CA 1.283 59.339 58.000 0.094 0.000 1.408 89 F CB -0.946 38.046 39.000 -0.015 0.000 1.060 89 F HN 0.347 nan 8.300 nan 0.000 0.534 90 T N -0.969 113.222 114.554 -0.605 0.000 2.946 90 T HA -0.157 4.194 4.350 0.000 0.000 0.271 90 T C 1.754 176.525 174.700 0.120 0.000 1.104 90 T CA 1.380 63.369 62.100 -0.186 0.000 1.114 90 T CB -1.059 67.590 68.868 -0.365 0.000 0.867 90 T HN 0.534 nan 8.240 nan 0.000 0.513 91 L N -1.012 120.201 121.223 -0.018 0.000 2.456 91 L HA 0.149 4.489 4.340 0.000 0.000 0.224 91 L C 1.346 178.093 176.870 -0.205 0.000 1.148 91 L CA 0.821 55.583 54.840 -0.130 0.000 0.825 91 L CB -0.365 41.547 42.059 -0.245 0.000 0.937 91 L HN 0.266 nan 8.230 nan 0.000 0.450 92 F N -0.592 119.529 119.950 0.285 0.000 2.664 92 F HA 0.256 4.783 4.527 0.000 0.000 0.303 92 F C 1.716 177.666 175.800 0.251 0.000 1.092 92 F CA -0.709 57.456 58.000 0.274 0.000 1.305 92 F CB -0.310 38.857 39.000 0.278 0.000 1.054 92 F HN -0.128 nan 8.300 nan 0.000 0.565 93 G N 1.846 110.899 108.800 0.421 0.000 2.255 93 G HA2 -0.118 3.843 3.960 0.000 0.000 0.267 93 G HA3 -0.118 3.843 3.960 0.000 0.000 0.267 93 G C -0.018 174.821 174.900 -0.102 0.000 1.177 93 G CA -0.229 44.840 45.100 -0.052 0.000 1.027 93 G HN 0.178 nan 8.290 nan 0.000 0.437 94 N N 1.507 120.088 118.700 -0.199 0.000 2.444 94 N HA 0.152 4.892 4.740 0.000 0.000 0.271 94 N C 1.026 176.440 175.510 -0.161 0.000 1.069 94 N CA 0.157 53.134 53.050 -0.122 0.000 0.965 94 N CB 1.199 39.626 38.487 -0.101 0.000 1.092 94 N HN 0.448 nan 8.380 nan 0.000 0.476 95 T N -0.580 113.913 114.554 -0.102 0.000 3.091 95 T HA 0.175 4.525 4.350 0.000 0.000 0.277 95 T C 1.665 176.324 174.700 -0.068 0.000 0.996 95 T CA 0.185 62.228 62.100 -0.094 0.000 0.897 95 T CB 0.217 69.038 68.868 -0.079 0.000 1.109 95 T HN 0.442 nan 8.240 nan 0.000 0.534 96 K N 1.792 122.158 120.400 -0.058 0.000 2.057 96 K HA 0.238 4.558 4.320 0.000 0.000 0.207 96 K C 1.866 178.442 176.600 -0.040 0.000 1.049 96 K CA 1.698 57.960 56.287 -0.041 0.000 0.931 96 K CB -1.291 31.193 32.500 -0.028 0.000 0.714 96 K HN 0.779 nan 8.250 nan 0.000 0.440 97 K N 0.499 120.870 120.400 -0.049 0.000 2.901 97 K HA 0.558 4.878 4.320 0.000 0.000 0.199 97 K C 0.456 177.027 176.600 -0.049 0.000 1.140 97 K CA 0.032 56.294 56.287 -0.043 0.000 1.030 97 K CB -0.706 31.771 32.500 -0.038 0.000 1.437 97 K HN 1.596 nan 8.250 nan 0.000 0.552 98 G N 0.480 109.252 108.800 -0.047 0.000 2.392 98 G HA2 -0.080 3.880 3.960 0.000 0.000 0.677 98 G HA3 -0.080 3.880 3.960 0.000 0.000 0.677 98 G C -0.479 174.390 174.900 -0.052 0.000 1.334 98 G CA -0.489 44.584 45.100 -0.045 0.000 0.961 98 G HN 0.258 nan 8.290 nan 0.000 0.616 99 N N 0.151 118.827 118.700 -0.041 0.000 2.322 99 N HA 0.315 5.055 4.740 0.000 0.000 0.194 99 N C 0.860 176.346 175.510 -0.039 0.000 1.126 99 N CA 1.098 54.125 53.050 -0.038 0.000 0.845 99 N CB 0.730 39.202 38.487 -0.025 0.000 0.976 99 N HN 1.045 nan 8.380 nan 0.000 0.475 100 K N 2.058 122.427 120.400 -0.052 0.000 2.404 100 K HA 0.344 4.665 4.320 0.000 0.000 0.257 100 K C -2.533 173.991 176.600 -0.127 0.000 1.026 100 K CA -1.743 54.512 56.287 -0.054 0.000 0.951 100 K CB 0.187 32.668 32.500 -0.032 0.000 1.203 100 K HN -0.010 nan 8.250 nan 0.000 0.446 101 P HA 0.080 nan 4.420 nan 0.000 0.266 101 P C -0.967 175.929 177.300 -0.673 0.000 1.195 101 P CA 0.195 63.070 63.100 -0.375 0.000 0.768 101 P CB 0.734 32.251 31.700 -0.306 0.000 0.838 102 D N 1.678 121.615 120.400 -0.771 0.000 2.457 102 D HA 0.241 4.882 4.640 0.000 0.000 0.240 102 D C -1.152 174.653 176.300 -0.824 0.000 1.041 102 D CA -0.716 52.818 54.000 -0.776 0.000 0.861 102 D CB 1.255 41.727 40.800 -0.547 0.000 1.394 102 D HN 0.201 nan 8.370 nan 0.000 0.473 103 F N 1.178 121.120 119.950 -0.012 0.000 2.831 103 F HA 0.214 4.741 4.527 0.000 0.000 0.355 103 F C 1.191 177.076 175.800 0.141 0.000 1.341 103 F CA -0.711 57.367 58.000 0.129 0.000 1.201 103 F CB 0.204 39.360 39.000 0.259 0.000 1.058 103 F HN 0.327 nan 8.300 nan 0.000 0.514 104 H N 0.089 119.217 119.070 0.097 0.000 2.491 104 H HA 0.051 4.607 4.556 0.000 0.000 0.290 104 H C 2.017 177.307 175.328 -0.063 0.000 1.050 104 H CA 1.086 57.145 56.048 0.017 0.000 1.309 104 H CB 0.088 29.847 29.762 -0.004 0.000 1.392 104 H HN 0.421 nan 8.280 nan 0.000 0.554 105 L N -0.213 121.034 121.223 0.040 0.000 2.418 105 L HA 0.160 4.500 4.340 0.000 0.000 0.218 105 L C 1.195 177.696 176.870 -0.615 0.000 1.125 105 L CA 0.018 54.685 54.840 -0.287 0.000 0.835 105 L CB -0.157 41.801 42.059 -0.169 0.000 0.953 105 L HN 0.069 nan 8.230 nan 0.000 0.454 106 A N 1.528 124.197 122.820 -0.253 0.000 2.491 106 A HA 0.081 4.401 4.320 0.000 0.000 0.261 106 A C 0.458 177.914 177.584 -0.214 0.000 1.101 106 A CA -0.117 51.786 52.037 -0.223 0.000 0.772 106 A CB -0.029 19.083 19.000 0.188 0.000 1.043 106 A HN 0.219 nan 8.150 nan 0.000 0.501 107 K N 3.020 123.275 120.400 -0.242 0.000 2.524 107 K HA -0.047 4.273 4.320 0.000 0.000 0.279 107 K C 0.609 177.179 176.600 -0.051 0.000 0.993 107 K CA -0.018 56.185 56.287 -0.140 0.000 1.030 107 K CB 0.480 32.913 32.500 -0.112 0.000 0.891 107 K HN 0.846 nan 8.250 nan 0.000 0.488 108 E N 5.545 125.717 120.200 -0.046 0.000 2.437 108 E HA -0.057 4.293 4.350 0.000 0.000 0.263 108 E C -1.881 174.735 176.600 0.026 0.000 1.030 108 E CA -1.112 55.271 56.400 -0.027 0.000 0.934 108 E CB 0.782 30.464 29.700 -0.029 0.000 0.943 108 E HN 0.451 nan 8.360 nan 0.000 0.444 109 P HA -0.142 nan 4.420 nan 0.000 0.216 109 P C 0.544 177.900 177.300 0.092 0.000 1.150 109 P CA 1.402 64.579 63.100 0.129 0.000 0.843 109 P CB 0.230 31.978 31.700 0.079 0.000 0.787 110 N N -0.689 118.030 118.700 0.032 0.000 2.173 110 N HA -0.096 4.645 4.740 0.000 0.000 0.184 110 N C 1.615 177.127 175.510 0.003 0.000 1.025 110 N CA 1.152 54.200 53.050 -0.004 0.000 0.852 110 N CB -0.666 37.820 38.487 -0.002 0.000 0.998 110 N HN 0.299 nan 8.380 nan 0.000 0.427 111 E N 0.775 120.997 120.200 0.038 0.000 2.077 111 E HA -0.065 4.286 4.350 0.000 0.000 0.193 111 E C 1.938 178.620 176.600 0.138 0.000 0.989 111 E CA 1.047 57.495 56.400 0.079 0.000 0.800 111 E CB -0.148 29.597 29.700 0.075 0.000 0.746 111 E HN 0.332 nan 8.360 nan 0.000 0.452 112 A N 1.670 124.571 122.820 0.136 0.000 1.917 112 A HA -0.211 4.109 4.320 0.000 0.000 0.219 112 A C 2.233 179.948 177.584 0.219 0.000 1.182 112 A CA 1.407 53.590 52.037 0.244 0.000 0.633 112 A CB -0.648 18.550 19.000 0.331 0.000 0.819 112 A HN 0.254 nan 8.150 nan 0.000 0.448 113 L N -0.075 121.048 121.223 -0.166 0.000 2.046 113 L HA -0.132 4.209 4.340 0.000 0.000 0.208 113 L C 2.215 179.029 176.870 -0.094 0.000 1.077 113 L CA 1.872 56.340 54.840 -0.620 0.000 0.747 113 L CB -0.509 41.063 42.059 -0.811 0.000 0.896 113 L HN 0.443 nan 8.230 nan 0.000 0.432 114 I N -1.514 119.062 120.570 0.010 0.000 2.179 114 I HA -0.313 3.857 4.170 0.000 0.000 0.242 114 I C 2.323 178.539 176.117 0.166 0.000 1.088 114 I CA 1.621 62.960 61.300 0.066 0.000 1.357 114 I CB -0.459 37.571 38.000 0.049 0.000 1.051 114 I HN 0.233 nan 8.210 nan 0.000 0.409 115 F N 0.623 120.651 119.950 0.130 0.000 2.069 115 F HA -0.354 4.173 4.527 0.001 0.000 0.298 115 F C 2.610 178.593 175.800 0.305 0.000 1.113 115 F CA 1.996 60.132 58.000 0.227 0.000 1.214 115 F CB -0.522 38.629 39.000 0.252 0.000 0.978 115 F HN 0.052 nan 8.300 nan 0.000 0.474 116 Y N 1.299 121.862 120.300 0.438 0.000 2.128 116 Y HA -0.334 4.216 4.550 0.001 0.000 0.284 116 Y C 2.366 178.414 175.900 0.247 0.000 1.154 116 Y CA 2.222 60.550 58.100 0.379 0.000 1.149 116 Y CB -0.809 37.909 38.460 0.430 0.000 0.976 116 Y HN 0.035 nan 8.280 nan 0.000 0.505 117 N N 0.642 119.493 118.700 0.252 0.000 2.104 117 N HA -0.185 4.556 4.740 0.000 0.000 0.190 117 N C 1.740 177.269 175.510 0.031 0.000 1.024 117 N CA 1.762 54.868 53.050 0.093 0.000 0.853 117 N CB -0.394 38.154 38.487 0.102 0.000 1.008 117 N HN 0.419 nan 8.380 nan 0.000 0.424 118 K N 0.713 121.130 120.400 0.027 0.000 2.063 118 K HA 0.001 4.321 4.320 0.000 0.000 0.208 118 K C 2.121 178.832 176.600 0.185 0.000 1.048 118 K CA 0.762 57.037 56.287 -0.021 0.000 0.928 118 K CB -0.115 32.226 32.500 -0.266 0.000 0.713 118 K HN 0.146 nan 8.250 nan 0.000 0.442 119 I N 0.957 121.645 120.570 0.196 0.000 2.163 119 I HA -0.301 3.869 4.170 0.000 0.000 0.243 119 I C 1.964 178.138 176.117 0.094 0.000 1.085 119 I CA 0.918 62.293 61.300 0.125 0.000 1.347 119 I CB -0.286 37.778 38.000 0.108 0.000 1.044 119 I HN 0.157 nan 8.210 nan 0.000 0.408 120 I N 0.570 121.154 120.570 0.023 0.000 2.264 120 I HA -0.294 3.876 4.170 0.000 0.000 0.248 120 I C 2.167 178.356 176.117 0.120 0.000 1.111 120 I CA 1.650 62.991 61.300 0.068 0.000 1.382 120 I CB -1.389 36.549 38.000 -0.103 0.000 1.060 120 I HN 0.285 nan 8.210 nan 0.000 0.418 121 D N 0.598 121.046 120.400 0.080 0.000 2.097 121 D HA -0.220 4.421 4.640 0.000 0.000 0.195 121 D C 2.100 178.462 176.300 0.103 0.000 0.989 121 D CA 1.239 55.285 54.000 0.075 0.000 0.827 121 D CB -0.084 40.740 40.800 0.039 0.000 0.966 121 D HN 0.279 nan 8.370 nan 0.000 0.456 122 E N -0.039 120.236 120.200 0.126 0.000 2.077 122 E HA -0.150 4.200 4.350 0.000 0.000 0.193 122 E C 1.917 178.537 176.600 0.033 0.000 0.989 122 E CA 0.706 57.158 56.400 0.086 0.000 0.800 122 E CB -0.409 29.344 29.700 0.089 0.000 0.746 122 E HN 0.156 nan 8.360 nan 0.000 0.452 123 F N 1.086 121.059 119.950 0.039 0.000 2.095 123 F HA -0.151 4.376 4.527 0.000 0.000 0.298 123 F C 2.128 177.974 175.800 0.078 0.000 1.104 123 F CA 1.596 59.624 58.000 0.047 0.000 1.232 123 F CB -0.274 38.742 39.000 0.027 0.000 0.987 123 F HN 0.024 nan 8.300 nan 0.000 0.475 124 K N -0.450 120.098 120.400 0.247 0.000 2.147 124 K HA -0.159 4.161 4.320 0.000 0.000 0.205 124 K C 2.346 179.016 176.600 0.115 0.000 1.049 124 K CA 1.273 57.642 56.287 0.137 0.000 0.936 124 K CB -0.241 32.304 32.500 0.075 0.000 0.722 124 K HN -0.010 nan 8.250 nan 0.000 0.446 125 K N 1.138 121.602 120.400 0.108 0.000 2.062 125 K HA -0.082 4.238 4.320 0.000 0.000 0.205 125 K C 1.885 178.542 176.600 0.095 0.000 1.051 125 K CA 1.291 57.626 56.287 0.081 0.000 0.941 125 K CB -0.076 32.464 32.500 0.066 0.000 0.719 125 K HN 0.321 nan 8.250 nan 0.000 0.440 126 Q N -2.136 117.731 119.800 0.112 0.000 2.432 126 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 126 Q C 0.881 176.996 176.000 0.191 0.000 0.945 126 Q CA 0.835 56.700 55.803 0.103 0.000 0.924 126 Q CB 0.199 28.960 28.738 0.039 0.000 1.016 126 Q HN 0.453 nan 8.270 nan 0.000 0.503 127 Y N -0.294 120.046 120.300 0.067 0.000 2.888 127 Y HA 0.352 4.902 4.550 -0.001 0.000 0.125 127 Y C -0.651 175.274 175.900 0.041 0.000 0.880 127 Y CA -0.299 57.837 58.100 0.061 0.000 1.860 127 Y CB 0.685 39.202 38.460 0.095 0.000 1.224 127 Y HN -0.102 nan 8.280 nan 0.000 0.288 128 N N 0.880 119.536 118.700 -0.073 0.000 2.521 128 N HA 0.094 4.834 4.740 0.000 0.000 0.269 128 N C -0.509 174.880 175.510 -0.202 0.000 1.079 128 N CA 0.401 53.306 53.050 -0.240 0.000 0.980 128 N CB 1.431 39.609 38.487 -0.516 0.000 1.667 128 N HN 0.480 nan 8.380 nan 0.000 0.498 129 D N 1.981 122.319 120.400 -0.102 0.000 2.123 129 D HA -0.196 4.444 4.640 0.000 0.000 0.196 129 D C 0.861 177.105 176.300 -0.094 0.000 0.992 129 D CA 1.570 55.530 54.000 -0.067 0.000 0.833 129 D CB 0.186 40.964 40.800 -0.037 0.000 0.954 129 D HN 0.619 nan 8.370 nan 0.000 0.455 130 D N -1.127 119.198 120.400 -0.125 0.000 2.347 130 D HA -0.065 4.575 4.640 0.000 0.000 0.215 130 D C 1.218 177.425 176.300 -0.154 0.000 0.976 130 D CA 0.647 54.577 54.000 -0.117 0.000 0.884 130 D CB 0.118 40.857 40.800 -0.101 0.000 0.915 130 D HN 0.033 nan 8.370 nan 0.000 0.526 131 K N -0.178 120.069 120.400 -0.254 0.000 2.367 131 K HA 0.145 4.465 4.320 0.000 0.000 0.194 131 K C 0.007 176.514 176.600 -0.155 0.000 1.027 131 K CA -0.038 56.081 56.287 -0.280 0.000 1.075 131 K CB 1.150 33.229 32.500 -0.702 0.000 0.845 131 K HN 0.213 nan 8.250 nan 0.000 0.529 132 I N 2.234 122.731 120.570 -0.122 0.000 2.330 132 I HA 0.227 4.397 4.170 0.000 0.000 0.286 132 I C -0.037 176.036 176.117 -0.074 0.000 1.025 132 I CA -0.932 60.310 61.300 -0.096 0.000 1.197 132 I CB 0.933 38.899 38.000 -0.058 0.000 1.358 132 I HN -0.301 nan 8.210 nan 0.000 0.467 133 K N 6.398 126.752 120.400 -0.077 0.000 2.095 133 K HA 0.745 5.065 4.320 0.000 0.000 0.252 133 K C -0.144 176.436 176.600 -0.033 0.000 0.977 133 K CA -0.468 55.792 56.287 -0.045 0.000 0.900 133 K CB 2.012 34.486 32.500 -0.043 0.000 1.060 133 K HN 0.657 nan 8.250 nan 0.000 0.449 134 I N -3.061 117.521 120.570 0.020 0.000 3.264 134 I HA 0.790 4.960 4.170 0.000 0.000 0.315 134 I C 0.053 176.225 176.117 0.092 0.000 1.154 134 I CA -1.195 60.160 61.300 0.091 0.000 0.962 134 I CB 2.082 40.195 38.000 0.188 0.000 1.265 134 I HN 0.515 nan 8.210 nan 0.000 0.463 135 G N 0.900 109.781 108.800 0.135 0.000 2.613 135 G HA2 0.395 4.355 3.960 0.000 0.000 0.303 135 G HA3 0.395 4.355 3.960 0.000 0.000 0.303 135 G C -1.175 173.786 174.900 0.102 0.000 1.312 135 G CA -0.885 44.257 45.100 0.071 0.000 1.036 135 G HN 0.755 nan 8.290 nan 0.000 0.513 136 K N 0.551 120.986 120.400 0.058 0.000 2.219 136 K HA 0.200 4.520 4.320 0.000 0.000 0.280 136 K C -0.381 176.263 176.600 0.074 0.000 1.104 136 K CA -0.521 55.816 56.287 0.083 0.000 0.925 136 K CB -0.022 32.518 32.500 0.067 0.000 1.261 136 K HN 0.330 nan 8.250 nan 0.000 0.445 137 F N 3.252 123.156 119.950 -0.077 0.000 2.623 137 F HA -0.014 4.514 4.527 0.000 0.000 0.386 137 F C 1.431 177.196 175.800 -0.059 0.000 1.068 137 F CA 1.961 59.863 58.000 -0.164 0.000 1.265 137 F CB 0.443 39.292 39.000 -0.251 0.000 1.026 137 F HN 0.909 nan 8.300 nan 0.000 0.568 138 G N 3.050 111.681 108.800 -0.282 0.000 2.212 138 G HA2 -0.361 3.599 3.960 0.000 0.000 0.266 138 G HA3 -0.361 3.599 3.960 0.000 0.000 0.266 138 G C -0.131 174.791 174.900 0.036 0.000 0.978 138 G CA 0.357 45.429 45.100 -0.046 0.000 0.632 138 G HN 0.717 nan 8.290 nan 0.000 0.537 139 N N -0.775 117.944 118.700 0.032 0.000 2.492 139 N HA 0.526 5.266 4.740 0.000 0.000 0.289 139 N C -0.219 175.327 175.510 0.059 0.000 1.133 139 N CA -0.657 52.435 53.050 0.070 0.000 0.961 139 N CB 0.632 39.169 38.487 0.083 0.000 1.186 139 N HN 0.304 nan 8.380 nan 0.000 0.493 140 Y N 1.361 121.664 120.300 0.006 0.000 2.620 140 Y HA 0.189 4.739 4.550 0.001 0.000 0.330 140 Y C -0.482 175.420 175.900 0.003 0.000 1.186 140 Y CA 0.322 58.422 58.100 -0.001 0.000 1.467 140 Y CB 0.228 38.691 38.460 0.005 0.000 1.262 140 Y HN 0.364 nan 8.280 nan 0.000 0.550 141 M N 5.432 124.583 119.600 -0.750 0.000 2.530 141 M HA 0.251 4.731 4.480 0.000 0.000 0.307 141 M C -1.297 174.629 176.300 -0.624 0.000 1.161 141 M CA -0.772 54.248 55.300 -0.466 0.000 0.903 141 M CB 2.219 34.679 32.600 -0.233 0.000 1.711 141 M HN 0.672 nan 8.290 nan 0.000 0.451 142 N N 2.280 120.842 118.700 -0.230 0.000 2.444 142 N HA 0.588 5.328 4.740 0.000 0.000 0.262 142 N C -1.741 173.738 175.510 -0.052 0.000 0.974 142 N CA -0.348 52.642 53.050 -0.100 0.000 0.933 142 N CB 0.921 39.442 38.487 0.058 0.000 1.137 142 N HN 0.547 nan 8.380 nan 0.000 0.498 143 I N 1.922 122.468 120.570 -0.041 0.000 2.382 143 I HA 0.280 4.450 4.170 0.000 0.000 0.285 143 I C -0.744 175.383 176.117 0.016 0.000 1.007 143 I CA -0.935 60.361 61.300 -0.007 0.000 1.142 143 I CB 1.396 39.403 38.000 0.011 0.000 1.289 143 I HN 0.314 nan 8.210 nan 0.000 0.453 144 D N 6.559 126.967 120.400 0.013 0.000 2.325 144 D HA 0.295 4.935 4.640 0.000 0.000 0.251 144 D C -0.314 175.998 176.300 0.020 0.000 1.196 144 D CA 0.087 54.098 54.000 0.018 0.000 0.866 144 D CB 2.158 42.966 40.800 0.013 0.000 1.101 144 D HN 0.089 nan 8.370 nan 0.000 0.476 145 V N 2.647 122.579 119.914 0.031 0.000 2.448 145 V HA 0.245 4.365 4.120 0.000 0.000 0.295 145 V C 0.423 176.534 176.094 0.028 0.000 1.025 145 V CA -0.721 61.600 62.300 0.036 0.000 0.859 145 V CB 2.011 33.878 31.823 0.073 0.000 0.988 145 V HN 0.425 nan 8.190 nan 0.000 0.431 146 T N 4.841 119.407 114.554 0.020 0.000 2.997 146 T HA 0.214 4.565 4.350 0.000 0.000 0.311 146 T C 0.338 175.052 174.700 0.023 0.000 1.079 146 T CA -0.239 61.871 62.100 0.017 0.000 0.982 146 T CB -0.590 68.283 68.868 0.008 0.000 1.032 146 T HN 0.561 nan 8.240 nan 0.000 0.581 147 N N 3.375 122.091 118.700 0.027 0.000 2.483 147 N HA 0.022 4.762 4.740 0.000 0.000 0.264 147 N C -0.443 175.079 175.510 0.019 0.000 1.197 147 N CA 0.045 53.111 53.050 0.028 0.000 0.927 147 N CB 0.894 39.398 38.487 0.027 0.000 1.065 147 N HN 0.525 nan 8.380 nan 0.000 0.461 148 D N 1.664 122.074 120.400 0.017 0.000 2.485 148 D HA 0.418 5.059 4.640 0.000 0.000 0.229 148 D C 0.812 177.105 176.300 -0.012 0.000 1.101 148 D CA -0.235 53.774 54.000 0.015 0.000 0.906 148 D CB -0.036 40.794 40.800 0.049 0.000 1.019 148 D HN 0.763 nan 8.370 nan 0.000 0.516 149 G N 4.162 112.957 108.800 -0.008 0.000 3.145 149 G HA2 -0.132 3.828 3.960 0.000 0.000 0.195 149 G HA3 -0.132 3.828 3.960 0.000 0.000 0.195 149 G C -1.860 173.041 174.900 0.002 0.000 2.278 149 G CA -0.256 44.835 45.100 -0.015 0.000 1.441 149 G HN 0.561 nan 8.290 nan 0.000 0.452 150 P HA 0.723 nan 4.420 nan 0.000 0.279 150 P C -1.001 176.310 177.300 0.019 0.000 1.276 150 P CA -0.577 62.528 63.100 0.009 0.000 0.801 150 P CB 1.702 33.410 31.700 0.014 0.000 1.127 151 V N 0.252 120.173 119.914 0.012 0.000 2.419 151 V HA 0.325 4.445 4.120 0.000 0.000 0.287 151 V C -0.543 175.568 176.094 0.028 0.000 1.017 151 V CA -0.356 61.968 62.300 0.041 0.000 0.844 151 V CB 1.504 33.342 31.823 0.026 0.000 1.011 151 V HN 0.611 nan 8.190 nan 0.000 0.429 152 T N 6.341 120.916 114.554 0.036 0.000 2.786 152 T HA 0.635 4.985 4.350 0.000 0.000 0.283 152 T C -0.413 174.309 174.700 0.036 0.000 0.992 152 T CA -0.334 61.790 62.100 0.040 0.000 0.954 152 T CB 1.163 70.050 68.868 0.032 0.000 0.934 152 T HN 0.263 nan 8.240 nan 0.000 0.440 153 I N 3.195 123.793 120.570 0.047 0.000 2.493 153 I HA 0.472 4.642 4.170 0.000 0.000 0.298 153 I C -0.743 175.442 176.117 0.115 0.000 0.998 153 I CA -1.152 60.175 61.300 0.044 0.000 1.137 153 I CB 1.841 39.840 38.000 -0.003 0.000 1.310 153 I HN 0.689 nan 8.210 nan 0.000 0.445 154 Y N 5.989 126.279 120.300 -0.017 0.000 2.442 154 Y HA 0.687 5.238 4.550 0.001 0.000 0.344 154 Y C -1.189 174.713 175.900 0.003 0.000 0.976 154 Y CA -0.688 57.408 58.100 -0.006 0.000 1.040 154 Y CB 1.681 40.127 38.460 -0.023 0.000 1.228 154 Y HN 0.406 nan 8.280 nan 0.000 0.451 155 I N 5.616 125.758 120.570 -0.714 0.000 2.569 155 I HA 0.270 4.440 4.170 0.000 0.000 0.290 155 I C -1.602 174.100 176.117 -0.690 0.000 1.088 155 I CA -0.774 60.253 61.300 -0.454 0.000 1.047 155 I CB 2.048 39.960 38.000 -0.145 0.000 1.237 155 I HN 0.556 nan 8.210 nan 0.000 0.421 156 D N 3.743 123.927 120.400 -0.359 0.000 2.481 156 D HA 0.191 4.831 4.640 0.000 0.000 0.246 156 D C 1.015 177.212 176.300 -0.171 0.000 1.109 156 D CA -0.337 53.535 54.000 -0.214 0.000 0.845 156 D CB 1.870 42.691 40.800 0.035 0.000 1.160 156 D HN 0.675 nan 8.370 nan 0.000 0.534 157 T N 0.726 115.124 114.554 -0.261 0.000 3.007 157 T HA -0.144 4.206 4.350 0.000 0.000 0.270 157 T C 1.150 175.672 174.700 -0.297 0.000 1.107 157 T CA 0.872 62.757 62.100 -0.357 0.000 1.118 157 T CB -0.240 68.420 68.868 -0.347 0.000 0.889 157 T HN 0.399 nan 8.240 nan 0.000 0.506 158 H N 1.358 120.370 119.070 -0.097 0.000 2.572 158 H HA 0.347 4.904 4.556 0.000 0.000 0.278 158 H C -0.084 175.203 175.328 -0.068 0.000 1.050 158 H CA -0.253 55.738 56.048 -0.095 0.000 1.168 158 H CB -0.288 29.413 29.762 -0.102 0.000 1.316 158 H HN 0.505 nan 8.280 nan 0.000 0.610 159 D N 0.000 120.399 120.400 -0.001 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 159 D CB 0.000 40.806 40.800 0.011 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683