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 1vg9_1_F DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN XXXXXIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDLENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QET 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.610 176.600 0.017 0.000 0.988 6 K CA 0.000 56.296 56.287 0.015 0.000 0.838 6 K CB 0.000 32.508 32.500 0.013 0.000 1.064 7 V N 2.493 122.419 119.914 0.020 0.000 2.454 7 V HA 0.541 4.661 4.120 0.000 0.000 0.267 7 V C -1.033 175.079 176.094 0.031 0.000 0.993 7 V CA -0.579 61.735 62.300 0.023 0.000 0.836 7 V CB 0.911 32.747 31.823 0.021 0.000 1.055 7 V HN 0.481 nan 8.190 nan 0.000 0.452 8 L N 5.872 127.116 121.223 0.035 0.000 2.305 8 L HA 0.615 4.955 4.340 0.000 0.000 0.281 8 L C -0.518 176.387 176.870 0.058 0.000 1.085 8 L CA 0.190 55.059 54.840 0.048 0.000 0.813 8 L CB 1.052 43.141 42.059 0.049 0.000 1.157 8 L HN 0.477 nan 8.230 nan 0.000 0.436 9 L N 5.369 126.635 121.223 0.072 0.000 2.325 9 L HA 0.500 4.840 4.340 0.000 0.000 0.281 9 L C -0.180 176.765 176.870 0.123 0.000 1.004 9 L CA -0.711 54.178 54.840 0.081 0.000 0.823 9 L CB 1.388 43.489 42.059 0.070 0.000 1.236 9 L HN 0.576 nan 8.230 nan 0.000 0.415 10 K N 3.264 123.744 120.400 0.133 0.000 2.248 10 K HA 0.577 4.897 4.320 0.000 0.000 0.281 10 K C -1.255 175.453 176.600 0.180 0.000 1.054 10 K CA -0.424 55.980 56.287 0.195 0.000 0.903 10 K CB 1.229 33.792 32.500 0.106 0.000 1.077 10 K HN 0.408 nan 8.250 nan 0.000 0.474 11 V N 6.792 126.853 119.914 0.244 0.000 2.540 11 V HA 0.429 4.549 4.120 0.000 0.000 0.302 11 V C -0.079 176.150 176.094 0.225 0.000 1.035 11 V CA -0.899 61.521 62.300 0.199 0.000 0.873 11 V CB 1.265 33.216 31.823 0.213 0.000 0.992 11 V HN 0.773 nan 8.190 nan 0.000 0.428 12 I N 2.057 122.709 120.570 0.135 0.000 2.797 12 I HA 0.723 4.893 4.170 0.000 0.000 0.307 12 I C -0.885 175.333 176.117 0.170 0.000 1.033 12 I CA -0.921 60.449 61.300 0.117 0.000 1.071 12 I CB 2.261 40.184 38.000 -0.129 0.000 1.255 12 I HN 0.407 nan 8.210 nan 0.000 0.445 13 I N 4.665 125.373 120.570 0.229 0.000 2.411 13 I HA 0.369 4.539 4.170 0.000 0.000 0.284 13 I C -0.855 175.322 176.117 0.100 0.000 1.012 13 I CA -0.519 60.878 61.300 0.161 0.000 1.119 13 I CB 1.663 39.769 38.000 0.176 0.000 1.261 13 I HN 0.404 nan 8.210 nan 0.000 0.448 14 L N 4.983 126.220 121.223 0.023 0.000 2.332 14 L HA 0.969 5.309 4.340 0.000 0.000 0.269 14 L C 0.447 177.081 176.870 -0.394 0.000 1.016 14 L CA -0.073 54.640 54.840 -0.212 0.000 0.809 14 L CB 1.751 43.776 42.059 -0.057 0.000 1.280 14 L HN 0.767 nan 8.230 nan 0.000 0.447 15 G N 0.380 108.580 108.800 -0.999 0.000 2.339 15 G HA2 0.077 4.037 3.960 0.000 0.000 0.381 15 G HA3 0.077 4.037 3.960 0.000 0.000 0.381 15 G C -1.650 172.950 174.900 -0.500 0.000 1.400 15 G CA -1.009 43.645 45.100 -0.743 0.000 1.002 15 G HN 0.452 nan 8.290 nan 0.000 0.633 16 D N 0.255 120.681 120.400 0.043 0.000 2.378 16 D HA 0.445 5.085 4.640 0.000 0.000 0.238 16 D C 1.202 177.529 176.300 0.045 0.000 1.180 16 D CA 0.445 54.557 54.000 0.187 0.000 0.895 16 D CB 0.836 41.773 40.800 0.229 0.000 1.192 16 D HN 0.425 nan 8.370 nan 0.000 0.438 17 S N -0.410 115.311 115.700 0.035 0.000 2.573 17 S HA 0.375 4.845 4.470 0.000 0.000 0.277 17 S C 1.477 176.084 174.600 0.013 0.000 1.346 17 S CA 0.251 58.444 58.200 -0.011 0.000 1.034 17 S CB 0.899 64.066 63.200 -0.054 0.000 0.879 17 S HN 0.709 nan 8.310 nan 0.000 0.528 18 G N -0.202 108.604 108.800 0.009 0.000 2.189 18 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 18 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 18 G C 0.712 175.640 174.900 0.047 0.000 0.975 18 G CA 0.529 45.646 45.100 0.028 0.000 0.644 18 G HN 1.348 nan 8.290 nan 0.000 0.537 19 V N -2.907 117.036 119.914 0.047 0.000 3.235 19 V HA 0.590 4.710 4.120 0.000 0.000 0.259 19 V C 1.889 178.011 176.094 0.047 0.000 1.133 19 V CA 1.574 63.908 62.300 0.057 0.000 1.128 19 V CB 0.076 31.942 31.823 0.072 0.000 0.757 19 V HN 2.185 nan 8.190 nan 0.000 0.469 20 G N 0.191 109.023 108.800 0.054 0.000 2.164 20 G HA2 -0.193 3.767 3.960 0.000 0.000 0.154 20 G HA3 -0.193 3.767 3.960 0.000 0.000 0.154 20 G C 0.611 175.558 174.900 0.078 0.000 1.014 20 G CA 0.249 45.396 45.100 0.079 0.000 0.683 20 G HN 0.442 nan 8.290 nan 0.000 0.500 21 K N -0.086 120.345 120.400 0.053 0.000 2.001 21 K HA -0.108 4.212 4.320 0.000 0.000 0.214 21 K C 2.501 179.153 176.600 0.087 0.000 1.050 21 K CA 2.027 58.353 56.287 0.064 0.000 0.934 21 K CB -0.436 32.080 32.500 0.026 0.000 0.718 21 K HN 0.286 nan 8.250 nan 0.000 0.443 22 T N 1.029 115.618 114.554 0.059 0.000 2.788 22 T HA -0.106 4.244 4.350 0.000 0.000 0.268 22 T C 2.152 176.886 174.700 0.057 0.000 1.044 22 T CA 1.517 63.646 62.100 0.048 0.000 1.139 22 T CB -0.170 68.706 68.868 0.013 0.000 0.867 22 T HN 0.166 nan 8.240 nan 0.000 0.454 23 S N 1.211 116.959 115.700 0.081 0.000 2.368 23 S HA 0.048 4.518 4.470 0.000 0.000 0.225 23 S C 2.017 176.718 174.600 0.168 0.000 1.030 23 S CA 0.788 59.071 58.200 0.140 0.000 0.999 23 S CB -0.444 62.922 63.200 0.278 0.000 0.844 23 S HN 0.350 nan 8.310 nan 0.000 0.459 24 L N 0.816 122.136 121.223 0.161 0.000 2.079 24 L HA -0.139 4.201 4.340 0.000 0.000 0.210 24 L C 2.549 179.528 176.870 0.182 0.000 1.081 24 L CA 1.257 56.213 54.840 0.193 0.000 0.752 24 L CB -0.370 41.818 42.059 0.215 0.000 0.896 24 L HN 0.394 nan 8.230 nan 0.000 0.433 25 M N -0.078 119.603 119.600 0.134 0.000 2.077 25 M HA -0.239 4.241 4.480 0.000 0.000 0.261 25 M C 1.904 178.200 176.300 -0.007 0.000 1.070 25 M CA 2.056 57.385 55.300 0.047 0.000 1.125 25 M CB -0.216 32.424 32.600 0.067 0.000 1.339 25 M HN 0.271 nan 8.290 nan 0.000 0.409 26 N N -0.598 118.109 118.700 0.011 0.000 2.166 26 N HA -0.249 4.491 4.740 0.000 0.000 0.186 26 N C 1.734 177.245 175.510 0.002 0.000 1.019 26 N CA 1.298 54.337 53.050 -0.017 0.000 0.856 26 N CB -0.135 38.342 38.487 -0.017 0.000 0.993 26 N HN 0.357 nan 8.380 nan 0.000 0.426 27 Q N 0.482 120.323 119.800 0.069 0.000 2.084 27 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 27 Q C 1.787 177.816 176.000 0.049 0.000 0.978 27 Q CA 1.437 57.291 55.803 0.085 0.000 0.844 27 Q CB -0.424 28.394 28.738 0.133 0.000 0.898 27 Q HN 0.489 nan 8.270 nan 0.000 0.426 28 Y N -0.556 119.663 120.300 -0.136 0.000 2.200 28 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 28 Y C 1.790 177.551 175.900 -0.233 0.000 1.137 28 Y CA 1.626 59.577 58.100 -0.249 0.000 1.163 28 Y CB -0.178 37.897 38.460 -0.643 0.000 0.988 28 Y HN 0.027 nan 8.280 nan 0.000 0.518 29 V N 0.537 120.210 119.914 -0.401 0.000 2.599 29 V HA -0.119 4.001 4.120 0.000 0.000 0.245 29 V C 1.190 177.121 176.094 -0.272 0.000 1.046 29 V CA 1.748 63.781 62.300 -0.445 0.000 1.065 29 V CB -0.322 31.316 31.823 -0.309 0.000 0.703 29 V HN 0.423 nan 8.190 nan 0.000 0.464 30 N N -0.547 118.049 118.700 -0.173 0.000 2.184 30 N HA 0.086 4.826 4.740 0.000 0.000 0.206 30 N C 0.170 175.632 175.510 -0.080 0.000 1.151 30 N CA -0.094 52.884 53.050 -0.120 0.000 0.878 30 N CB 0.499 38.929 38.487 -0.095 0.000 1.014 30 N HN 0.178 nan 8.380 nan 0.000 0.512 31 K N 0.945 121.303 120.400 -0.069 0.000 3.156 31 K HA -0.190 4.130 4.320 0.000 0.000 0.266 31 K C -0.950 175.653 176.600 0.005 0.000 0.966 31 K CA 0.833 57.104 56.287 -0.026 0.000 0.719 31 K CB -1.319 31.158 32.500 -0.039 0.000 1.333 31 K HN 0.324 nan 8.250 nan 0.000 0.468 32 K N 0.160 120.576 120.400 0.027 0.000 2.553 32 K HA 0.384 4.704 4.320 0.000 0.000 0.250 32 K C -1.053 175.615 176.600 0.112 0.000 0.953 32 K CA -0.867 55.450 56.287 0.051 0.000 0.800 32 K CB 1.402 33.901 32.500 -0.001 0.000 1.243 32 K HN 0.007 nan 8.250 nan 0.000 0.435 33 F N 1.033 120.971 119.950 -0.020 0.000 2.483 33 F HA 0.566 5.093 4.527 0.000 0.000 0.329 33 F C -0.574 175.218 175.800 -0.015 0.000 1.064 33 F CA -0.172 57.819 58.000 -0.014 0.000 0.986 33 F CB 1.808 40.803 39.000 -0.008 0.000 1.218 33 F HN 0.363 nan 8.300 nan 0.000 0.484 34 S N 3.720 118.834 115.700 -0.977 0.000 2.549 34 S HA 0.455 4.925 4.470 0.000 0.000 0.280 34 S C -1.166 173.015 174.600 -0.699 0.000 1.109 34 S CA -0.893 56.951 58.200 -0.594 0.000 0.905 34 S CB 1.580 64.566 63.200 -0.356 0.000 1.081 34 S HN 0.839 nan 8.310 nan 0.000 0.477 42 G N 2.790 111.572 108.800 -0.031 0.000 2.141 42 G HA2 0.487 4.447 3.960 0.000 0.000 0.164 42 G HA3 0.487 4.447 3.960 0.000 0.000 0.164 42 G C 0.467 175.340 174.900 -0.046 0.000 1.009 42 G CA 0.496 45.577 45.100 -0.032 0.000 0.677 42 G HN 2.929 nan 8.290 nan 0.000 0.508 43 A N -0.297 122.498 122.820 -0.042 0.000 2.462 43 A HA 0.580 4.900 4.320 0.000 0.000 0.243 43 A C 0.943 178.513 177.584 -0.024 0.000 1.076 43 A CA 1.333 53.339 52.037 -0.052 0.000 0.773 43 A CB 0.632 19.614 19.000 -0.030 0.000 1.010 43 A HN 0.384 nan 8.150 nan 0.000 0.493 44 D N -0.011 120.347 120.400 -0.069 0.000 3.093 44 D HA 0.285 4.925 4.640 0.000 0.000 0.206 44 D C -0.500 175.825 176.300 0.041 0.000 1.512 44 D CA 1.134 55.141 54.000 0.011 0.000 1.420 44 D CB 0.432 41.186 40.800 -0.077 0.000 1.166 44 D HN 0.615 nan 8.370 nan 0.000 0.285 45 F N 0.458 120.268 119.950 -0.234 0.000 2.650 45 F HA 0.589 5.116 4.527 0.000 0.000 0.310 45 F C -1.966 173.629 175.800 -0.342 0.000 1.112 45 F CA -1.197 56.540 58.000 -0.439 0.000 0.986 45 F CB 0.719 39.042 39.000 -1.127 0.000 1.285 45 F HN -0.129 nan 8.300 nan 0.000 0.440 46 L N 2.590 123.716 121.223 -0.161 0.000 2.334 46 L HA 0.780 5.120 4.340 0.000 0.000 0.273 46 L C -0.423 176.419 176.870 -0.048 0.000 1.013 46 L CA -0.830 53.914 54.840 -0.160 0.000 0.816 46 L CB 2.576 44.543 42.059 -0.153 0.000 1.278 46 L HN 0.821 nan 8.230 nan 0.000 0.431 47 T N 1.682 116.207 114.554 -0.050 0.000 2.856 47 T HA 0.474 4.824 4.350 0.000 0.000 0.283 47 T C -0.770 173.892 174.700 -0.063 0.000 1.008 47 T CA -0.719 61.373 62.100 -0.013 0.000 0.997 47 T CB 2.019 70.905 68.868 0.030 0.000 0.992 47 T HN 0.418 nan 8.240 nan 0.000 0.454 48 K N 2.062 122.432 120.400 -0.049 0.000 2.553 48 K HA 0.394 4.714 4.320 0.000 0.000 0.250 48 K C -1.270 175.308 176.600 -0.037 0.000 0.953 48 K CA -0.618 55.614 56.287 -0.092 0.000 0.800 48 K CB 1.688 34.066 32.500 -0.203 0.000 1.243 48 K HN 0.361 nan 8.250 nan 0.000 0.435 49 E N 1.958 122.132 120.200 -0.043 0.000 2.290 49 E HA 0.234 4.584 4.350 0.000 0.000 0.277 49 E C -1.144 175.452 176.600 -0.007 0.000 1.035 49 E CA -0.112 56.279 56.400 -0.015 0.000 0.873 49 E CB 1.229 30.916 29.700 -0.021 0.000 1.029 49 E HN 0.297 nan 8.360 nan 0.000 0.419 50 V N 4.238 124.167 119.914 0.024 0.000 2.962 50 V HA 0.404 4.524 4.120 0.000 0.000 0.313 50 V C -0.504 175.613 176.094 0.038 0.000 1.099 50 V CA -0.997 61.330 62.300 0.045 0.000 0.971 50 V CB 2.155 34.038 31.823 0.100 0.000 1.028 50 V HN 0.630 nan 8.190 nan 0.000 0.430 51 M N 3.182 122.805 119.600 0.037 0.000 2.101 51 M HA 0.466 4.946 4.480 0.000 0.000 0.340 51 M C -0.970 175.350 176.300 0.034 0.000 1.057 51 M CA -0.391 54.926 55.300 0.029 0.000 0.984 51 M CB 1.302 33.915 32.600 0.021 0.000 1.560 51 M HN 0.369 nan 8.290 nan 0.000 0.435 52 V N 4.488 124.420 119.914 0.029 0.000 2.293 52 V HA 0.227 4.347 4.120 0.000 0.000 0.275 52 V C -0.326 175.780 176.094 0.020 0.000 1.021 52 V CA -0.706 61.610 62.300 0.026 0.000 0.815 52 V CB 0.698 32.536 31.823 0.025 0.000 1.025 52 V HN 0.873 nan 8.190 nan 0.000 0.448 53 D N 4.112 124.524 120.400 0.019 0.000 2.737 53 D HA -0.192 4.448 4.640 0.000 0.000 0.238 53 D C 0.708 177.016 176.300 0.014 0.000 1.157 53 D CA 1.327 55.337 54.000 0.016 0.000 0.694 53 D CB -0.729 40.080 40.800 0.015 0.000 1.021 53 D HN 0.933 nan 8.370 nan 0.000 0.420 54 D N -2.262 118.146 120.400 0.014 0.000 2.653 54 D HA -0.257 4.383 4.640 0.000 0.000 0.184 54 D C 0.598 176.905 176.300 0.012 0.000 0.993 54 D CA 1.331 55.338 54.000 0.012 0.000 1.027 54 D CB -0.655 40.151 40.800 0.010 0.000 1.089 54 D HN 0.515 nan 8.370 nan 0.000 0.447 55 R N 0.979 121.487 120.500 0.013 0.000 2.202 55 R HA 0.395 4.735 4.340 0.000 0.000 0.334 55 R C -0.191 176.119 176.300 0.016 0.000 1.036 55 R CA -0.598 55.510 56.100 0.013 0.000 0.878 55 R CB 0.544 30.852 30.300 0.013 0.000 1.067 55 R HN 0.029 nan 8.270 nan 0.000 0.457 56 L N 6.652 127.883 121.223 0.014 0.000 2.410 56 L HA 0.212 4.552 4.340 0.000 0.000 0.273 56 L C -0.548 176.333 176.870 0.019 0.000 1.144 56 L CA 0.201 55.050 54.840 0.015 0.000 0.863 56 L CB 1.034 43.099 42.059 0.011 0.000 1.140 56 L HN 0.476 nan 8.230 nan 0.000 0.463 57 V N 1.327 121.256 119.914 0.024 0.000 3.158 57 V HA 0.763 4.883 4.120 0.000 0.000 0.311 57 V C -0.377 175.737 176.094 0.033 0.000 1.181 57 V CA -0.515 61.803 62.300 0.030 0.000 1.054 57 V CB 2.122 33.967 31.823 0.036 0.000 1.085 57 V HN 0.704 nan 8.190 nan 0.000 0.446 58 T N 3.284 117.861 114.554 0.038 0.000 2.847 58 T HA 0.567 4.917 4.350 0.000 0.000 0.291 58 T C -0.410 174.326 174.700 0.059 0.000 0.998 58 T CA -0.251 61.872 62.100 0.040 0.000 0.967 58 T CB 0.979 69.867 68.868 0.032 0.000 0.954 58 T HN 0.691 nan 8.240 nan 0.000 0.441 59 M N 2.937 122.580 119.600 0.071 0.000 2.264 59 M HA 0.359 4.839 4.480 0.000 0.000 0.352 59 M C 0.000 176.351 176.300 0.084 0.000 1.173 59 M CA -0.478 54.883 55.300 0.103 0.000 1.075 59 M CB 1.660 34.353 32.600 0.156 0.000 1.621 59 M HN 0.517 nan 8.290 nan 0.000 0.457 60 Q N 3.928 123.790 119.800 0.103 0.000 2.381 60 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 60 Q C -1.467 174.576 176.000 0.071 0.000 1.030 60 Q CA -0.324 55.508 55.803 0.048 0.000 0.772 60 Q CB 1.108 29.895 28.738 0.082 0.000 1.232 60 Q HN 0.677 nan 8.270 nan 0.000 0.476 61 I N 3.525 124.103 120.570 0.012 0.000 2.304 61 I HA 0.264 4.434 4.170 0.000 0.000 0.291 61 I C -0.840 175.284 176.117 0.013 0.000 1.018 61 I CA -0.579 60.782 61.300 0.101 0.000 1.260 61 I CB 0.592 38.663 38.000 0.118 0.000 1.390 61 I HN 0.487 nan 8.210 nan 0.000 0.475 62 W N 5.161 126.553 121.300 0.154 0.000 2.361 62 W HA 0.334 4.994 4.660 0.000 0.000 0.309 62 W C 0.182 176.893 176.519 0.320 0.000 1.122 62 W CA -0.353 57.128 57.345 0.226 0.000 1.208 62 W CB 0.677 30.173 29.460 0.060 0.000 1.246 62 W HN 0.408 nan 8.180 nan 0.000 0.490 63 D N 0.667 121.335 120.400 0.447 0.000 2.283 63 D HA 0.126 4.766 4.640 0.000 0.000 0.248 63 D C 1.477 177.952 176.300 0.292 0.000 1.072 63 D CA -0.103 54.078 54.000 0.302 0.000 0.929 63 D CB 1.394 42.283 40.800 0.148 0.000 1.182 63 D HN 0.411 nan 8.370 nan 0.000 0.433 64 T N 1.140 115.725 114.554 0.052 0.000 3.113 64 T HA 0.092 4.442 4.350 0.000 0.000 0.263 64 T C 1.387 175.988 174.700 -0.165 0.000 1.143 64 T CA 0.335 62.260 62.100 -0.292 0.000 1.090 64 T CB -0.432 68.257 68.868 -0.299 0.000 0.922 64 T HN 0.768 nan 8.240 nan 0.000 0.521 65 A N 0.554 123.360 122.820 -0.024 0.000 2.771 65 A HA 0.045 4.365 4.320 0.000 0.000 0.294 65 A C 1.883 179.453 177.584 -0.023 0.000 1.500 65 A CA 1.184 53.221 52.037 -0.000 0.000 0.829 65 A CB -2.351 16.669 19.000 0.034 0.000 0.998 65 A HN 2.145 nan 8.150 nan 0.000 0.526 66 G N -2.232 106.541 108.800 -0.045 0.000 2.175 66 G HA2 -0.402 3.558 3.960 0.000 0.000 0.265 66 G HA3 -0.402 3.558 3.960 0.000 0.000 0.265 66 G C 0.576 175.457 174.900 -0.030 0.000 0.979 66 G CA 1.160 46.238 45.100 -0.037 0.000 0.663 66 G HN 1.179 nan 8.290 nan 0.000 0.533 67 Q N -0.031 119.734 119.800 -0.058 0.000 2.541 67 Q HA -0.006 4.334 4.340 0.000 0.000 0.215 67 Q C 2.252 178.265 176.000 0.022 0.000 0.977 67 Q CA 1.115 56.910 55.803 -0.013 0.000 0.934 67 Q CB -0.018 28.686 28.738 -0.056 0.000 0.988 67 Q HN 0.847 nan 8.270 nan 0.000 0.521 68 E N 0.775 120.967 120.200 -0.013 0.000 2.385 68 E HA -0.087 4.263 4.350 0.000 0.000 0.194 68 E C 1.368 177.989 176.600 0.035 0.000 1.013 68 E CA 0.140 56.594 56.400 0.090 0.000 0.866 68 E CB -0.029 29.681 29.700 0.017 0.000 0.832 68 E HN 0.255 nan 8.360 nan 0.000 0.500 69 R N -0.132 120.298 120.500 -0.117 0.000 2.134 69 R HA -0.117 4.224 4.340 0.000 0.000 0.248 69 R C 0.565 176.429 176.300 -0.727 0.000 1.143 69 R CA 1.913 57.748 56.100 -0.441 0.000 0.957 69 R CB -0.241 29.720 30.300 -0.566 0.000 0.867 69 R HN 0.189 nan 8.270 nan 0.000 0.441 70 F N 0.851 120.852 119.950 0.084 0.000 2.893 70 F HA 0.217 4.744 4.527 0.000 0.000 0.340 70 F C -0.204 175.648 175.800 0.085 0.000 1.300 70 F CA -0.614 57.429 58.000 0.072 0.000 1.227 70 F CB 0.347 39.375 39.000 0.047 0.000 1.044 70 F HN -0.076 nan 8.300 nan 0.000 0.512 71 Q N 0.037 119.950 119.800 0.187 0.000 2.402 71 Q HA -0.225 4.115 4.340 0.000 0.000 0.356 71 Q C 0.153 176.268 176.000 0.193 0.000 1.344 71 Q CA 0.714 56.643 55.803 0.210 0.000 1.062 71 Q CB -1.612 27.166 28.738 0.067 0.000 1.268 71 Q HN 0.375 nan 8.270 nan 0.000 0.383 72 S N 0.426 116.247 115.700 0.202 0.000 2.668 72 S HA 0.291 4.761 4.470 0.000 0.000 0.244 72 S C 0.085 174.770 174.600 0.141 0.000 1.140 72 S CA -0.481 57.816 58.200 0.161 0.000 1.134 72 S CB 0.434 63.725 63.200 0.151 0.000 0.954 72 S HN 0.322 nan 8.310 nan 0.000 0.490 73 L N 2.191 123.528 121.223 0.191 0.000 2.331 73 L HA 0.479 4.819 4.340 0.000 0.000 0.278 73 L C 1.101 178.133 176.870 0.270 0.000 1.106 73 L CA -0.409 54.518 54.840 0.146 0.000 0.824 73 L CB 0.758 42.917 42.059 0.167 0.000 1.142 73 L HN 0.381 nan 8.230 nan 0.000 0.443 74 G N 1.414 110.340 108.800 0.211 0.000 2.522 74 G HA2 0.316 4.276 3.960 0.000 0.000 0.304 74 G HA3 0.316 4.276 3.960 0.000 0.000 0.304 74 G C 0.759 175.876 174.900 0.361 0.000 1.210 74 G CA -0.524 44.716 45.100 0.234 0.000 0.960 74 G HN 0.438 nan 8.290 nan 0.000 0.497 75 V N 0.754 120.813 119.914 0.241 0.000 2.407 75 V HA -0.121 3.999 4.120 0.000 0.000 0.248 75 V C 3.078 179.291 176.094 0.197 0.000 1.055 75 V CA 2.960 65.394 62.300 0.224 0.000 1.049 75 V CB -0.775 31.088 31.823 0.067 0.000 0.662 75 V HN 0.860 nan 8.190 nan 0.000 0.455 76 A N -0.506 122.384 122.820 0.118 0.000 1.927 76 A HA -0.309 4.011 4.320 0.000 0.000 0.220 76 A C 2.121 179.699 177.584 -0.011 0.000 1.185 76 A CA 2.416 54.473 52.037 0.033 0.000 0.639 76 A CB -1.008 18.007 19.000 0.026 0.000 0.820 76 A HN 0.683 nan 8.150 nan 0.000 0.451 77 F N -0.580 119.299 119.950 -0.119 0.000 2.161 77 F HA -0.196 4.331 4.527 0.000 0.000 0.300 77 F C 1.884 177.478 175.800 -0.343 0.000 1.089 77 F CA 1.663 59.490 58.000 -0.287 0.000 1.282 77 F CB -0.355 38.446 39.000 -0.332 0.000 1.010 77 F HN 0.349 nan 8.300 nan 0.000 0.485 78 Y N 0.037 120.262 120.300 -0.124 0.000 2.519 78 Y HA 0.116 4.666 4.550 0.000 0.000 0.287 78 Y C 0.979 176.713 175.900 -0.276 0.000 1.128 78 Y CA -0.243 57.725 58.100 -0.221 0.000 1.282 78 Y CB -0.500 37.844 38.460 -0.192 0.000 1.027 78 Y HN -0.340 nan 8.280 nan 0.000 0.551 79 R N 0.976 121.413 120.500 -0.106 0.000 2.538 79 R HA -0.072 4.268 4.340 0.000 0.000 0.273 79 R C 1.386 177.597 176.300 -0.148 0.000 0.967 79 R CA 0.876 56.896 56.100 -0.133 0.000 1.101 79 R CB -0.673 29.543 30.300 -0.141 0.000 0.908 79 R HN 0.612 nan 8.270 nan 0.000 0.411 80 G N 1.229 109.976 108.800 -0.089 0.000 2.352 80 G HA2 -0.361 3.599 3.960 0.000 0.000 0.295 80 G HA3 -0.361 3.599 3.960 0.000 0.000 0.295 80 G C 0.459 175.376 174.900 0.027 0.000 0.991 80 G CA 0.737 45.818 45.100 -0.032 0.000 0.796 80 G HN 0.974 nan 8.290 nan 0.000 0.511 81 A N -0.439 122.420 122.820 0.064 0.000 2.546 81 A HA 0.435 4.755 4.320 0.000 0.000 0.243 81 A C 1.231 179.033 177.584 0.364 0.000 1.063 81 A CA 0.782 52.938 52.037 0.199 0.000 0.757 81 A CB 0.345 19.569 19.000 0.373 0.000 0.991 81 A HN 0.287 nan 8.150 nan 0.000 0.503 82 D N 0.078 120.625 120.400 0.245 0.000 2.346 82 D HA 0.119 4.759 4.640 0.000 0.000 0.206 82 D C 0.065 176.371 176.300 0.010 0.000 1.001 82 D CA 0.827 54.920 54.000 0.156 0.000 0.871 82 D CB 0.371 41.209 40.800 0.064 0.000 0.943 82 D HN 0.496 nan 8.370 nan 0.000 0.518 83 C N 0.239 119.601 119.300 0.103 0.000 3.090 83 C HA 0.513 4.973 4.460 0.000 0.000 0.347 83 C C -1.356 173.634 174.990 0.000 0.000 1.147 83 C CA -1.033 57.930 59.018 -0.091 0.000 1.305 83 C CB 0.761 28.426 27.740 -0.124 0.000 1.692 83 C HN 0.321 nan 8.230 nan 0.000 0.506 84 C N 6.264 125.483 119.300 -0.136 0.000 2.322 84 C HA 0.749 5.209 4.460 0.000 0.000 0.324 84 C C -0.366 174.638 174.990 0.023 0.000 1.249 84 C CA -0.207 58.687 59.018 -0.206 0.000 1.453 84 C CB -0.235 26.984 27.740 -0.869 0.000 2.145 84 C HN 0.794 nan 8.230 nan 0.000 0.466 85 V N 7.982 127.929 119.914 0.056 0.000 2.432 85 V HA 0.286 4.406 4.120 0.000 0.000 0.271 85 V C 0.176 176.352 176.094 0.137 0.000 1.046 85 V CA 0.074 62.416 62.300 0.070 0.000 0.945 85 V CB 1.067 32.882 31.823 -0.014 0.000 0.992 85 V HN 0.739 nan 8.190 nan 0.000 0.471 86 L N 6.403 127.748 121.223 0.203 0.000 2.277 86 L HA 0.527 4.867 4.340 0.000 0.000 0.284 86 L C -0.440 176.553 176.870 0.204 0.000 1.028 86 L CA -0.385 54.580 54.840 0.208 0.000 0.835 86 L CB 1.487 43.712 42.059 0.277 0.000 1.215 86 L HN 0.372 nan 8.230 nan 0.000 0.425 87 V N 3.939 123.931 119.914 0.131 0.000 2.547 87 V HA 0.569 4.689 4.120 0.000 0.000 0.299 87 V C -0.286 175.936 176.094 0.215 0.000 1.040 87 V CA -0.567 61.809 62.300 0.126 0.000 0.913 87 V CB 1.673 33.520 31.823 0.040 0.000 0.992 87 V HN 0.568 nan 8.190 nan 0.000 0.449 88 F N 0.667 120.675 119.950 0.097 0.000 2.664 88 F HA 0.733 5.260 4.527 0.000 0.000 0.317 88 F C -0.950 174.918 175.800 0.114 0.000 1.108 88 F CA -1.184 56.880 58.000 0.107 0.000 0.957 88 F CB 1.668 40.758 39.000 0.150 0.000 1.365 88 F HN 0.401 nan 8.300 nan 0.000 0.475 89 D N 1.634 122.219 120.400 0.308 0.000 2.329 89 D HA 0.239 4.879 4.640 0.000 0.000 0.232 89 D C 1.115 177.575 176.300 0.267 0.000 1.088 89 D CA -0.339 53.751 54.000 0.149 0.000 0.835 89 D CB 2.039 42.922 40.800 0.138 0.000 1.078 89 D HN 0.656 nan 8.370 nan 0.000 0.495 90 V N 2.121 122.095 119.914 0.100 0.000 3.026 90 V HA -0.111 4.009 4.120 0.000 0.000 0.265 90 V C 1.590 177.761 176.094 0.128 0.000 1.121 90 V CA 1.985 64.397 62.300 0.186 0.000 1.142 90 V CB -1.316 30.553 31.823 0.076 0.000 0.730 90 V HN 0.667 nan 8.190 nan 0.000 0.503 91 T N -2.744 111.869 114.554 0.098 0.000 3.040 91 T HA 0.555 4.905 4.350 0.000 0.000 0.250 91 T C 0.793 175.540 174.700 0.080 0.000 1.058 91 T CA 0.538 62.679 62.100 0.069 0.000 0.988 91 T CB 0.201 69.098 68.868 0.048 0.000 0.993 91 T HN 0.939 nan 8.240 nan 0.000 0.519 92 A N 3.187 126.078 122.820 0.118 0.000 2.664 92 A HA 0.618 4.938 4.320 0.000 0.000 0.338 92 A C -1.360 176.306 177.584 0.138 0.000 1.280 92 A CA -1.680 50.425 52.037 0.113 0.000 0.809 92 A CB 0.992 20.061 19.000 0.114 0.000 1.114 92 A HN 0.135 nan 8.150 nan 0.000 0.479 93 P HA -0.246 nan 4.420 nan 0.000 0.218 93 P C 1.047 178.404 177.300 0.096 0.000 1.146 93 P CA 1.222 64.369 63.100 0.077 0.000 0.813 93 P CB 0.167 31.885 31.700 0.030 0.000 0.778 94 N N 0.412 119.160 118.700 0.080 0.000 2.216 94 N HA -0.098 4.642 4.740 0.000 0.000 0.183 94 N C 1.581 177.133 175.510 0.071 0.000 1.017 94 N CA 2.097 55.182 53.050 0.059 0.000 0.861 94 N CB -0.483 38.034 38.487 0.049 0.000 0.986 94 N HN 0.165 nan 8.380 nan 0.000 0.428 95 T N -2.473 112.157 114.554 0.126 0.000 3.051 95 T HA -0.083 4.267 4.350 0.000 0.000 0.269 95 T C 1.555 176.333 174.700 0.130 0.000 1.127 95 T CA 0.384 62.584 62.100 0.167 0.000 1.107 95 T CB -0.577 68.427 68.868 0.228 0.000 0.898 95 T HN 0.269 nan 8.240 nan 0.000 0.517 96 F N 1.447 121.308 119.950 -0.148 0.000 2.446 96 F HA 0.395 4.922 4.527 0.000 0.000 0.292 96 F C 2.095 177.603 175.800 -0.487 0.000 1.096 96 F CA 0.152 57.833 58.000 -0.532 0.000 1.438 96 F CB 0.215 38.766 39.000 -0.747 0.000 1.107 96 F HN -0.043 nan 8.300 nan 0.000 0.546 97 K N -0.163 120.062 120.400 -0.291 0.000 2.288 97 K HA -0.061 4.259 4.320 0.000 0.000 0.201 97 K C 1.629 178.042 176.600 -0.312 0.000 1.048 97 K CA 1.554 57.648 56.287 -0.321 0.000 0.956 97 K CB -0.321 32.116 32.500 -0.105 0.000 0.746 97 K HN 0.366 nan 8.250 nan 0.000 0.461 98 T N -0.801 113.620 114.554 -0.222 0.000 3.113 98 T HA 0.041 4.391 4.350 0.000 0.000 0.256 98 T C 1.614 176.241 174.700 -0.122 0.000 1.131 98 T CA 0.034 62.045 62.100 -0.147 0.000 1.074 98 T CB -0.017 68.843 68.868 -0.013 0.000 0.944 98 T HN -0.092 nan 8.240 nan 0.000 0.516 99 L N 2.319 123.349 121.223 -0.322 0.000 2.043 99 L HA -0.091 4.249 4.340 0.000 0.000 0.212 99 L C 2.312 179.139 176.870 -0.071 0.000 1.075 99 L CA 1.565 56.207 54.840 -0.331 0.000 0.752 99 L CB -0.921 40.436 42.059 -1.171 0.000 0.891 99 L HN 0.266 nan 8.230 nan 0.000 0.432 100 D N -1.281 119.078 120.400 -0.069 0.000 2.117 100 D HA -0.128 4.512 4.640 0.000 0.000 0.197 100 D C 2.187 178.508 176.300 0.033 0.000 0.987 100 D CA 1.461 55.544 54.000 0.140 0.000 0.829 100 D CB 0.233 41.105 40.800 0.121 0.000 0.961 100 D HN 0.280 nan 8.370 nan 0.000 0.460 101 S N -0.112 115.541 115.700 -0.078 0.000 2.368 101 S HA -0.168 4.302 4.470 0.000 0.000 0.225 101 S C 1.814 176.331 174.600 -0.138 0.000 1.030 101 S CA 0.834 58.930 58.200 -0.173 0.000 0.999 101 S CB -0.492 62.510 63.200 -0.330 0.000 0.844 101 S HN 0.442 nan 8.310 nan 0.000 0.459 102 W N 1.694 123.024 121.300 0.050 0.000 2.388 102 W HA 0.009 4.669 4.660 0.000 0.000 0.294 102 W C 2.748 179.374 176.519 0.177 0.000 1.212 102 W CA 0.654 58.076 57.345 0.128 0.000 1.271 102 W CB -0.109 29.428 29.460 0.128 0.000 1.126 102 W HN 0.204 nan 8.180 nan 0.000 0.535 103 R N 0.757 121.441 120.500 0.306 0.000 2.062 103 R HA -0.160 4.180 4.340 0.000 0.000 0.231 103 R C 1.698 178.114 176.300 0.193 0.000 1.136 103 R CA 2.165 58.343 56.100 0.130 0.000 0.948 103 R CB -0.571 29.646 30.300 -0.138 0.000 0.845 103 R HN -0.006 nan 8.270 nan 0.000 0.430 104 D N 0.397 120.860 120.400 0.104 0.000 2.116 104 D HA -0.206 4.434 4.640 0.000 0.000 0.193 104 D C 1.767 178.105 176.300 0.063 0.000 0.998 104 D CA 1.474 55.511 54.000 0.060 0.000 0.836 104 D CB -0.292 40.509 40.800 0.001 0.000 0.951 104 D HN 0.300 nan 8.370 nan 0.000 0.449 105 E N -0.061 120.187 120.200 0.080 0.000 2.085 105 E HA -0.177 4.173 4.350 0.000 0.000 0.194 105 E C 1.898 178.464 176.600 -0.057 0.000 0.994 105 E CA 0.675 57.088 56.400 0.021 0.000 0.801 105 E CB -0.516 29.254 29.700 0.117 0.000 0.743 105 E HN 0.285 nan 8.360 nan 0.000 0.453 106 F N 0.576 120.570 119.950 0.073 0.000 2.069 106 F HA -0.153 4.374 4.527 0.000 0.000 0.298 106 F C 1.827 177.570 175.800 -0.095 0.000 1.113 106 F CA 1.644 59.671 58.000 0.045 0.000 1.214 106 F CB -0.280 38.950 39.000 0.383 0.000 0.978 106 F HN 0.041 nan 8.300 nan 0.000 0.474 107 L N -0.275 120.994 121.223 0.077 0.000 2.083 107 L HA -0.258 4.082 4.340 0.000 0.000 0.209 107 L C 2.429 179.181 176.870 -0.197 0.000 1.083 107 L CA 0.634 55.444 54.840 -0.051 0.000 0.752 107 L CB -0.763 41.362 42.059 0.111 0.000 0.899 107 L HN 0.208 nan 8.230 nan 0.000 0.433 108 I N -0.353 120.106 120.570 -0.186 0.000 2.163 108 I HA -0.214 3.956 4.170 0.000 0.000 0.240 108 I C 2.680 178.631 176.117 -0.278 0.000 1.081 108 I CA 1.461 62.647 61.300 -0.191 0.000 1.353 108 I CB -1.149 36.759 38.000 -0.153 0.000 1.054 108 I HN 0.365 nan 8.210 nan 0.000 0.407 109 Q N 0.318 119.854 119.800 -0.440 0.000 2.123 109 Q HA 0.017 4.357 4.340 0.000 0.000 0.199 109 Q C 2.285 178.009 176.000 -0.459 0.000 0.966 109 Q CA 1.573 57.077 55.803 -0.499 0.000 0.845 109 Q CB -0.274 27.899 28.738 -0.942 0.000 0.907 109 Q HN 0.518 nan 8.270 nan 0.000 0.439 110 A N 1.334 123.747 122.820 -0.679 0.000 1.935 110 A HA -0.005 4.315 4.320 0.000 0.000 0.214 110 A C 1.074 178.407 177.584 -0.418 0.000 1.178 110 A CA 0.955 52.599 52.037 -0.655 0.000 0.640 110 A CB -0.245 17.891 19.000 -1.440 0.000 0.825 110 A HN 0.444 nan 8.150 nan 0.000 0.447 111 S N -0.291 115.189 115.700 -0.368 0.000 3.356 111 S HA -0.107 4.363 4.470 0.000 0.000 0.376 111 S C -1.554 172.951 174.600 -0.157 0.000 0.924 111 S CA 0.360 58.435 58.200 -0.207 0.000 1.316 111 S CB -2.132 60.981 63.200 -0.146 0.000 0.922 111 S HN 0.656 nan 8.310 nan 0.000 0.553 112 P HA 0.335 nan 4.420 nan 0.000 0.279 112 P C 0.006 177.335 177.300 0.048 0.000 1.276 112 P CA -0.943 62.139 63.100 -0.031 0.000 0.801 112 P CB 0.698 32.396 31.700 -0.004 0.000 1.127 113 R N 1.280 121.836 120.500 0.094 0.000 2.401 113 R HA -0.004 4.336 4.340 0.000 0.000 0.299 113 R C -0.263 176.105 176.300 0.113 0.000 1.064 113 R CA 0.321 56.469 56.100 0.080 0.000 1.000 113 R CB -0.780 29.562 30.300 0.070 0.000 0.973 113 R HN 0.591 nan 8.270 nan 0.000 0.438 114 D N 4.633 125.082 120.400 0.083 0.000 2.927 114 D HA -0.106 4.534 4.640 0.000 0.000 0.236 114 D C -1.563 174.824 176.300 0.145 0.000 1.163 114 D CA 0.392 54.445 54.000 0.089 0.000 0.801 114 D CB 0.228 41.072 40.800 0.073 0.000 0.975 114 D HN 0.522 nan 8.370 nan 0.000 0.413 115 P HA -0.177 nan 4.420 nan 0.000 0.221 115 P C 1.129 178.569 177.300 0.233 0.000 1.145 115 P CA 1.063 64.280 63.100 0.195 0.000 0.795 115 P CB 0.211 31.977 31.700 0.110 0.000 0.775 116 E N -0.502 119.789 120.200 0.150 0.000 2.347 116 E HA -0.041 4.309 4.350 0.000 0.000 0.196 116 E C 0.726 177.405 176.600 0.131 0.000 1.008 116 E CA 0.455 56.928 56.400 0.123 0.000 0.852 116 E CB -0.179 29.557 29.700 0.061 0.000 0.783 116 E HN 0.332 nan 8.360 nan 0.000 0.505 117 N N 0.160 118.945 118.700 0.142 0.000 2.416 117 N HA 0.053 4.793 4.740 0.000 0.000 0.267 117 N C -0.825 174.747 175.510 0.103 0.000 1.294 117 N CA -0.160 52.949 53.050 0.099 0.000 0.891 117 N CB 0.296 38.809 38.487 0.043 0.000 1.238 117 N HN 0.009 nan 8.380 nan 0.000 0.508 118 F N 2.807 122.798 119.950 0.067 0.000 2.529 118 F HA 0.233 4.760 4.527 0.000 0.000 0.365 118 F C -1.740 173.974 175.800 -0.144 0.000 1.102 118 F CA -1.760 56.209 58.000 -0.052 0.000 1.271 118 F CB 0.780 39.724 39.000 -0.094 0.000 1.120 118 F HN -0.070 nan 8.300 nan 0.000 0.579 119 P HA 0.013 nan 4.420 nan 0.000 0.262 119 P C -1.190 175.808 177.300 -0.504 0.000 1.455 119 P CA 0.700 63.399 63.100 -0.667 0.000 1.217 119 P CB -0.558 30.712 31.700 -0.716 0.000 1.625 120 F N 1.918 121.843 119.950 -0.043 0.000 2.415 120 F HA 0.345 4.872 4.527 0.000 0.000 0.348 120 F C 0.511 176.345 175.800 0.057 0.000 1.119 120 F CA -0.763 57.267 58.000 0.050 0.000 1.069 120 F CB 1.347 40.417 39.000 0.116 0.000 1.124 120 F HN -0.081 nan 8.300 nan 0.000 0.472 121 V N 4.723 124.789 119.914 0.254 0.000 2.495 121 V HA 0.436 4.556 4.120 0.000 0.000 0.298 121 V C -0.557 175.701 176.094 0.273 0.000 1.031 121 V CA -0.877 61.557 62.300 0.223 0.000 0.871 121 V CB 1.839 33.719 31.823 0.095 0.000 0.988 121 V HN 0.424 nan 8.190 nan 0.000 0.432 122 V N 6.338 126.469 119.914 0.362 0.000 2.370 122 V HA 0.468 4.588 4.120 0.000 0.000 0.283 122 V C -0.223 176.114 176.094 0.405 0.000 1.023 122 V CA -0.437 62.128 62.300 0.442 0.000 0.857 122 V CB 1.526 33.722 31.823 0.621 0.000 0.985 122 V HN 0.629 nan 8.190 nan 0.000 0.443 123 L N 4.733 126.101 121.223 0.242 0.000 2.298 123 L HA 0.593 4.933 4.340 0.000 0.000 0.284 123 L C 0.838 177.613 176.870 -0.157 0.000 1.013 123 L CA -0.419 54.445 54.840 0.040 0.000 0.824 123 L CB 1.512 43.544 42.059 -0.044 0.000 1.221 123 L HN 0.752 nan 8.230 nan 0.000 0.418 124 G N 1.929 110.542 108.800 -0.310 0.000 2.448 124 G HA2 0.178 4.138 3.960 0.000 0.000 0.309 124 G HA3 0.178 4.138 3.960 0.000 0.000 0.309 124 G C -0.316 174.280 174.900 -0.507 0.000 1.027 124 G CA -0.219 44.324 45.100 -0.929 0.000 1.104 124 G HN 0.569 nan 8.290 nan 0.000 0.428 125 N N 1.201 119.630 118.700 -0.453 0.000 2.478 125 N HA 0.322 5.062 4.740 0.000 0.000 0.275 125 N C 0.654 176.079 175.510 -0.142 0.000 1.221 125 N CA -0.615 52.307 53.050 -0.212 0.000 0.979 125 N CB 0.592 39.005 38.487 -0.123 0.000 1.202 125 N HN 0.478 nan 8.380 nan 0.000 0.564 126 K N 0.012 120.358 120.400 -0.090 0.000 3.192 126 K HA -0.140 4.180 4.320 0.000 0.000 0.278 126 K C 0.841 177.406 176.600 -0.058 0.000 1.164 126 K CA 0.803 57.052 56.287 -0.063 0.000 0.816 126 K CB -2.037 30.448 32.500 -0.026 0.000 1.256 126 K HN 0.643 nan 8.250 nan 0.000 0.497 127 I N -1.442 119.087 120.570 -0.069 0.000 2.916 127 I HA -0.169 4.001 4.170 0.000 0.000 0.267 127 I C 1.793 177.884 176.117 -0.043 0.000 1.263 127 I CA 1.551 62.822 61.300 -0.048 0.000 1.471 127 I CB -0.319 37.652 38.000 -0.048 0.000 1.089 127 I HN 0.184 nan 8.210 nan 0.000 0.468 128 D N 1.233 121.597 120.400 -0.060 0.000 2.312 128 D HA -0.093 4.547 4.640 0.000 0.000 0.211 128 D C 0.944 177.220 176.300 -0.040 0.000 0.964 128 D CA 0.325 54.290 54.000 -0.059 0.000 0.877 128 D CB 0.003 40.748 40.800 -0.092 0.000 0.924 128 D HN 0.293 nan 8.370 nan 0.000 0.515 129 L N 1.613 122.817 121.223 -0.031 0.000 2.371 129 L HA 0.116 4.456 4.340 0.000 0.000 0.272 129 L C 1.525 178.391 176.870 -0.007 0.000 1.124 129 L CA 0.082 54.914 54.840 -0.014 0.000 0.816 129 L CB 1.156 43.213 42.059 -0.003 0.000 1.129 129 L HN -0.123 nan 8.230 nan 0.000 0.448 130 E N 1.265 121.464 120.200 -0.002 0.000 2.112 130 E HA -0.053 4.297 4.350 0.000 0.000 0.190 130 E C 0.076 176.679 176.600 0.005 0.000 0.979 130 E CA 0.655 57.055 56.400 0.000 0.000 0.814 130 E CB 0.139 29.839 29.700 0.001 0.000 0.762 130 E HN 0.507 nan 8.360 nan 0.000 0.460 131 N N 2.351 121.056 118.700 0.009 0.000 3.111 131 N HA -0.008 4.732 4.740 0.000 0.000 0.302 131 N C -0.277 175.244 175.510 0.017 0.000 1.317 131 N CA 0.105 53.162 53.050 0.012 0.000 1.151 131 N CB -0.105 38.391 38.487 0.014 0.000 1.456 131 N HN 0.151 nan 8.380 nan 0.000 0.547 132 R N 0.706 121.216 120.500 0.016 0.000 2.623 132 R HA -0.013 4.327 4.340 0.000 0.000 0.271 132 R C 0.347 176.658 176.300 0.018 0.000 1.043 132 R CA 0.500 56.614 56.100 0.023 0.000 1.083 132 R CB 0.587 30.900 30.300 0.021 0.000 0.974 132 R HN 0.205 nan 8.270 nan 0.000 0.436 133 Q N 2.323 122.137 119.800 0.023 0.000 2.157 133 Q HA 0.178 4.518 4.340 0.000 0.000 0.235 133 Q C -0.601 175.380 176.000 -0.032 0.000 0.803 133 Q CA 0.082 55.887 55.803 0.003 0.000 0.967 133 Q CB 1.548 30.295 28.738 0.014 0.000 1.150 133 Q HN 0.400 nan 8.270 nan 0.000 0.482 134 V N 1.588 121.485 119.914 -0.028 0.000 2.376 134 V HA 0.588 4.708 4.120 0.000 0.000 0.287 134 V C -0.084 175.958 176.094 -0.086 0.000 1.015 134 V CA -0.974 61.243 62.300 -0.139 0.000 0.834 134 V CB 1.299 33.005 31.823 -0.195 0.000 1.001 134 V HN 0.181 nan 8.190 nan 0.000 0.428 135 A N 3.769 126.516 122.820 -0.121 0.000 2.386 135 A HA 0.436 4.756 4.320 0.000 0.000 0.248 135 A C 1.463 179.020 177.584 -0.045 0.000 1.082 135 A CA 0.288 52.290 52.037 -0.059 0.000 0.789 135 A CB 0.275 19.240 19.000 -0.058 0.000 1.025 135 A HN 0.849 nan 8.150 nan 0.000 0.490 136 T N 1.702 116.277 114.554 0.035 0.000 2.720 136 T HA -0.129 4.221 4.350 0.000 0.000 0.268 136 T C 1.847 176.563 174.700 0.027 0.000 1.037 136 T CA 1.627 63.791 62.100 0.106 0.000 1.144 136 T CB -0.139 68.813 68.868 0.141 0.000 0.864 136 T HN 0.634 nan 8.240 nan 0.000 0.444 137 K N 1.129 121.529 120.400 -0.000 0.000 2.032 137 K HA -0.087 4.233 4.320 0.000 0.000 0.209 137 K C 2.418 178.994 176.600 -0.040 0.000 1.048 137 K CA 1.234 57.512 56.287 -0.015 0.000 0.927 137 K CB -0.447 32.043 32.500 -0.017 0.000 0.712 137 K HN 0.317 nan 8.250 nan 0.000 0.441 138 R N 0.684 121.136 120.500 -0.080 0.000 2.083 138 R HA -0.130 4.210 4.340 0.000 0.000 0.237 138 R C 2.190 178.433 176.300 -0.095 0.000 1.137 138 R CA 1.590 57.631 56.100 -0.099 0.000 0.951 138 R CB -0.221 29.960 30.300 -0.198 0.000 0.851 138 R HN 0.188 nan 8.270 nan 0.000 0.434 139 A N 0.613 123.281 122.820 -0.254 0.000 1.930 139 A HA -0.179 4.141 4.320 0.000 0.000 0.217 139 A C 2.049 179.513 177.584 -0.201 0.000 1.175 139 A CA 1.322 53.209 52.037 -0.252 0.000 0.627 139 A CB -0.382 18.349 19.000 -0.448 0.000 0.815 139 A HN 0.507 nan 8.150 nan 0.000 0.443 140 Q N -0.661 119.013 119.800 -0.209 0.000 2.119 140 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 140 Q C 2.415 178.460 176.000 0.076 0.000 0.972 140 Q CA 1.277 57.046 55.803 -0.057 0.000 0.847 140 Q CB -0.366 28.386 28.738 0.023 0.000 0.903 140 Q HN 0.691 nan 8.270 nan 0.000 0.433 141 A N 0.203 123.073 122.820 0.083 0.000 1.877 141 A HA -0.209 4.111 4.320 0.000 0.000 0.216 141 A C 1.726 179.422 177.584 0.187 0.000 1.186 141 A CA 1.260 53.371 52.037 0.124 0.000 0.620 141 A CB -1.060 17.994 19.000 0.091 0.000 0.822 141 A HN 0.654 nan 8.150 nan 0.000 0.443 142 W N 0.179 121.514 121.300 0.058 0.000 2.355 142 W HA -0.236 4.424 4.660 0.000 0.000 0.309 142 W C 2.280 178.806 176.519 0.011 0.000 1.206 142 W CA 1.918 59.288 57.345 0.041 0.000 1.284 142 W CB -0.617 28.890 29.460 0.078 0.000 1.145 142 W HN 0.352 nan 8.180 nan 0.000 0.502 143 C N -0.719 118.731 119.300 0.250 0.000 2.425 143 C HA -0.211 4.249 4.460 0.000 0.000 0.277 143 C C 2.480 177.441 174.990 -0.049 0.000 1.280 143 C CA 1.283 60.353 59.018 0.086 0.000 1.744 143 C CB -1.787 26.090 27.740 0.229 0.000 1.989 143 C HN 0.519 nan 8.230 nan 0.000 0.491 144 Y N 2.292 122.542 120.300 -0.083 0.000 2.220 144 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 144 Y C 2.735 178.545 175.900 -0.151 0.000 1.129 144 Y CA 1.868 59.916 58.100 -0.086 0.000 1.161 144 Y CB -0.417 38.017 38.460 -0.045 0.000 0.997 144 Y HN 0.400 nan 8.280 nan 0.000 0.522 145 S N -0.520 115.091 115.700 -0.148 0.000 2.442 145 S HA -0.116 4.354 4.470 0.000 0.000 0.236 145 S C 1.119 175.480 174.600 -0.397 0.000 1.007 145 S CA 0.817 58.869 58.200 -0.247 0.000 0.965 145 S CB -0.332 62.741 63.200 -0.212 0.000 0.773 145 S HN 0.184 nan 8.310 nan 0.000 0.504 146 K N 2.318 122.395 120.400 -0.539 0.000 3.165 146 K HA 0.246 4.566 4.320 0.000 0.000 0.259 146 K C 0.102 176.504 176.600 -0.330 0.000 1.282 146 K CA 0.059 56.032 56.287 -0.523 0.000 1.259 146 K CB -1.100 30.900 32.500 -0.834 0.000 1.546 146 K HN 0.544 nan 8.250 nan 0.000 0.384 147 N N 2.138 120.654 118.700 -0.308 0.000 2.783 147 N HA -0.246 4.494 4.740 0.000 0.000 0.247 147 N C -0.613 174.747 175.510 -0.248 0.000 1.089 147 N CA 0.843 53.748 53.050 -0.241 0.000 0.690 147 N CB -1.690 36.727 38.487 -0.117 0.000 0.991 147 N HN 0.701 nan 8.380 nan 0.000 0.552 148 N N -0.592 117.871 118.700 -0.395 0.000 2.667 148 N HA -0.225 4.515 4.740 0.000 0.000 0.263 148 N C -0.291 175.174 175.510 -0.074 0.000 1.038 148 N CA 0.958 53.834 53.050 -0.290 0.000 0.749 148 N CB -1.059 37.244 38.487 -0.305 0.000 0.892 148 N HN 0.623 nan 8.380 nan 0.000 0.546 149 I N -1.586 118.964 120.570 -0.033 0.000 2.532 149 I HA 0.551 4.721 4.170 0.000 0.000 0.292 149 I C -2.148 174.038 176.117 0.114 0.000 1.014 149 I CA -2.162 59.179 61.300 0.067 0.000 1.340 149 I CB 0.807 38.883 38.000 0.126 0.000 1.422 149 I HN -0.031 nan 8.210 nan 0.000 0.528 150 P HA 0.077 nan 4.420 nan 0.000 0.268 150 P C -1.494 175.877 177.300 0.118 0.000 1.205 150 P CA 0.386 63.520 63.100 0.057 0.000 0.771 150 P CB 0.146 31.902 31.700 0.093 0.000 0.858 151 Y N 3.804 123.971 120.300 -0.221 0.000 2.338 151 Y HA 0.588 5.138 4.550 0.000 0.000 0.333 151 Y C -1.697 173.977 175.900 -0.376 0.000 0.968 151 Y CA -1.153 56.882 58.100 -0.108 0.000 1.123 151 Y CB 0.755 39.254 38.460 0.065 0.000 1.165 151 Y HN 0.192 nan 8.280 nan 0.000 0.452 152 F N 3.921 123.561 119.950 -0.517 0.000 2.520 152 F HA 0.452 4.979 4.527 0.000 0.000 0.322 152 F C -0.095 175.279 175.800 -0.711 0.000 1.103 152 F CA -0.899 56.786 58.000 -0.525 0.000 0.926 152 F CB 1.792 40.629 39.000 -0.271 0.000 1.154 152 F HN 0.376 nan 8.300 nan 0.000 0.453 153 E N 1.959 121.923 120.200 -0.395 0.000 2.174 153 E HA 0.424 4.774 4.350 0.000 0.000 0.282 153 E C -0.338 176.179 176.600 -0.139 0.000 0.992 153 E CA -0.374 55.848 56.400 -0.296 0.000 0.803 153 E CB 1.732 31.322 29.700 -0.185 0.000 1.090 153 E HN 0.722 nan 8.360 nan 0.000 0.396 154 T N -0.736 113.735 114.554 -0.138 0.000 2.864 154 T HA 0.555 4.905 4.350 0.000 0.000 0.289 154 T C -0.458 174.186 174.700 -0.092 0.000 1.082 154 T CA -0.918 61.126 62.100 -0.094 0.000 1.009 154 T CB 1.898 70.717 68.868 -0.081 0.000 1.234 154 T HN 0.203 nan 8.240 nan 0.000 0.526 155 S N -0.656 114.995 115.700 -0.081 0.000 2.737 155 S HA 0.593 5.063 4.470 0.000 0.000 0.269 155 S C 0.915 175.444 174.600 -0.119 0.000 1.150 155 S CA -0.114 58.022 58.200 -0.107 0.000 1.077 155 S CB 0.584 63.713 63.200 -0.119 0.000 1.075 155 S HN 1.158 nan 8.310 nan 0.000 0.476 156 A N 4.828 127.584 122.820 -0.106 0.000 1.969 156 A HA 0.017 4.337 4.320 0.000 0.000 0.218 156 A C 1.942 179.321 177.584 -0.342 0.000 1.169 156 A CA 1.611 53.610 52.037 -0.063 0.000 0.635 156 A CB -0.450 18.622 19.000 0.121 0.000 0.810 156 A HN 0.810 nan 8.150 nan 0.000 0.445 157 K N -0.381 119.543 120.400 -0.793 0.000 2.057 157 K HA -0.143 4.177 4.320 0.000 0.000 0.207 157 K C 0.916 177.132 176.600 -0.640 0.000 1.049 157 K CA 1.643 57.041 56.287 -1.482 0.000 0.931 157 K CB -0.006 31.788 32.500 -1.176 0.000 0.714 157 K HN 0.295 nan 8.250 nan 0.000 0.440 158 E N -0.417 119.574 120.200 -0.348 0.000 2.465 158 E HA 0.146 4.496 4.350 0.000 0.000 0.195 158 E C -0.317 176.214 176.600 -0.115 0.000 1.028 158 E CA 0.494 56.782 56.400 -0.185 0.000 0.899 158 E CB 0.930 30.548 29.700 -0.136 0.000 1.032 158 E HN 0.399 nan 8.360 nan 0.000 0.468 159 A N 1.502 124.254 122.820 -0.113 0.000 2.466 159 A HA -0.190 4.130 4.320 0.000 0.000 0.295 159 A C 0.061 177.625 177.584 -0.033 0.000 1.465 159 A CA 0.428 52.438 52.037 -0.044 0.000 0.744 159 A CB -1.913 17.077 19.000 -0.016 0.000 1.098 159 A HN 0.167 nan 8.150 nan 0.000 0.402 160 I N 0.612 121.155 120.570 -0.046 0.000 2.330 160 I HA 0.279 4.449 4.170 0.000 0.000 0.289 160 I C 1.242 177.341 176.117 -0.030 0.000 1.001 160 I CA 0.109 61.387 61.300 -0.036 0.000 1.193 160 I CB 0.195 38.166 38.000 -0.047 0.000 1.345 160 I HN 0.661 nan 8.210 nan 0.000 0.461 161 N N 2.941 121.630 118.700 -0.019 0.000 2.878 161 N HA -0.154 4.586 4.740 0.000 0.000 0.247 161 N C 1.046 176.512 175.510 -0.072 0.000 1.021 161 N CA 0.315 53.346 53.050 -0.031 0.000 0.873 161 N CB -0.191 38.289 38.487 -0.011 0.000 1.128 161 N HN 0.423 nan 8.380 nan 0.000 0.571 162 V N 0.248 120.152 119.914 -0.017 0.000 2.346 162 V HA -0.165 3.955 4.120 0.000 0.000 0.244 162 V C 2.205 178.332 176.094 0.055 0.000 1.037 162 V CA 2.404 64.728 62.300 0.041 0.000 1.029 162 V CB -0.343 31.553 31.823 0.122 0.000 0.663 162 V HN 0.310 nan 8.190 nan 0.000 0.454 163 E N 1.081 121.333 120.200 0.086 0.000 2.058 163 E HA -0.255 4.095 4.350 0.000 0.000 0.194 163 E C 2.303 178.897 176.600 -0.010 0.000 0.997 163 E CA 1.880 58.356 56.400 0.126 0.000 0.801 163 E CB -0.366 29.404 29.700 0.116 0.000 0.746 163 E HN 0.705 nan 8.360 nan 0.000 0.450 164 Q N 0.357 120.108 119.800 -0.081 0.000 2.084 164 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 164 Q C 2.275 177.997 176.000 -0.463 0.000 0.978 164 Q CA 1.630 57.336 55.803 -0.161 0.000 0.844 164 Q CB -0.954 27.736 28.738 -0.080 0.000 0.898 164 Q HN 0.318 nan 8.270 nan 0.000 0.426 165 A N 0.808 123.218 122.820 -0.682 0.000 1.883 165 A HA -0.112 4.208 4.320 0.000 0.000 0.217 165 A C 1.904 178.966 177.584 -0.870 0.000 1.186 165 A CA 1.292 52.577 52.037 -1.253 0.000 0.624 165 A CB -0.929 17.543 19.000 -0.880 0.000 0.822 165 A HN 0.305 nan 8.150 nan 0.000 0.444 166 F N -0.514 119.073 119.950 -0.605 0.000 2.604 166 F HA -0.063 4.464 4.527 0.000 0.000 0.298 166 F C 2.618 178.190 175.800 -0.380 0.000 1.131 166 F CA 1.018 58.640 58.000 -0.631 0.000 1.457 166 F CB 0.141 38.314 39.000 -1.378 0.000 1.095 166 F HN 0.198 nan 8.300 nan 0.000 0.574 167 Q N -0.245 119.467 119.800 -0.147 0.000 2.123 167 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 167 Q C 2.235 178.193 176.000 -0.070 0.000 0.966 167 Q CA 1.646 57.420 55.803 -0.047 0.000 0.845 167 Q CB -0.532 28.192 28.738 -0.023 0.000 0.907 167 Q HN 0.251 nan 8.270 nan 0.000 0.439 168 T N 1.199 115.664 114.554 -0.148 0.000 2.812 168 T HA 0.007 4.357 4.350 0.000 0.000 0.264 168 T C 1.959 176.612 174.700 -0.079 0.000 1.042 168 T CA 0.586 62.653 62.100 -0.056 0.000 1.140 168 T CB -0.086 68.826 68.868 0.074 0.000 0.870 168 T HN 0.196 nan 8.240 nan 0.000 0.445 169 I N 1.285 121.740 120.570 -0.192 0.000 2.264 169 I HA -0.215 3.955 4.170 0.000 0.000 0.248 169 I C 2.787 178.861 176.117 -0.072 0.000 1.111 169 I CA 1.094 62.288 61.300 -0.176 0.000 1.382 169 I CB -0.362 37.416 38.000 -0.370 0.000 1.060 169 I HN 0.202 nan 8.210 nan 0.000 0.418 170 A N 0.584 123.389 122.820 -0.024 0.000 1.873 170 A HA -0.225 4.095 4.320 0.000 0.000 0.215 170 A C 2.427 180.013 177.584 0.003 0.000 1.186 170 A CA 1.558 53.611 52.037 0.027 0.000 0.616 170 A CB -0.596 18.446 19.000 0.071 0.000 0.823 170 A HN 0.326 nan 8.150 nan 0.000 0.442 171 R N 0.069 120.566 120.500 -0.005 0.000 2.105 171 R HA -0.144 4.196 4.340 0.000 0.000 0.239 171 R C 1.824 178.107 176.300 -0.028 0.000 1.135 171 R CA 1.915 58.012 56.100 -0.006 0.000 0.967 171 R CB -0.405 29.897 30.300 0.004 0.000 0.861 171 R HN 0.744 nan 8.270 nan 0.000 0.442 172 N N -0.414 118.257 118.700 -0.048 0.000 2.216 172 N HA -0.081 4.659 4.740 0.000 0.000 0.183 172 N C 1.717 177.146 175.510 -0.135 0.000 1.017 172 N CA 0.675 53.669 53.050 -0.092 0.000 0.861 172 N CB -0.036 38.388 38.487 -0.105 0.000 0.986 172 N HN 0.240 nan 8.380 nan 0.000 0.428 173 A N 1.337 124.095 122.820 -0.104 0.000 1.933 173 A HA -0.114 4.206 4.320 0.000 0.000 0.218 173 A C 2.113 179.661 177.584 -0.059 0.000 1.175 173 A CA 0.997 52.978 52.037 -0.092 0.000 0.628 173 A CB -0.559 18.427 19.000 -0.024 0.000 0.814 173 A HN 0.250 nan 8.150 nan 0.000 0.444 174 L N -0.245 120.958 121.223 -0.034 0.000 2.156 174 L HA -0.043 4.297 4.340 0.000 0.000 0.208 174 L C 2.187 179.039 176.870 -0.030 0.000 1.095 174 L CA 2.374 57.203 54.840 -0.018 0.000 0.770 174 L CB -0.447 41.611 42.059 -0.003 0.000 0.914 174 L HN 0.438 nan 8.230 nan 0.000 0.439 175 K N -0.865 119.505 120.400 -0.051 0.000 2.025 175 K HA -0.259 4.061 4.320 0.000 0.000 0.207 175 K C 2.218 178.780 176.600 -0.064 0.000 1.049 175 K CA 1.686 57.941 56.287 -0.053 0.000 0.933 175 K CB -0.101 32.360 32.500 -0.065 0.000 0.714 175 K HN 0.370 nan 8.250 nan 0.000 0.438 176 Q N 1.124 120.859 119.800 -0.108 0.000 2.119 176 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 176 Q C 1.711 177.692 176.000 -0.031 0.000 0.972 176 Q CA 2.011 57.749 55.803 -0.108 0.000 0.847 176 Q CB -0.064 28.529 28.738 -0.243 0.000 0.903 176 Q HN 0.332 nan 8.270 nan 0.000 0.433 177 E N -0.565 119.621 120.200 -0.022 0.000 2.152 177 E HA -0.013 4.337 4.350 0.000 0.000 0.192 177 E C 0.039 176.642 176.600 0.005 0.000 0.983 177 E CA 0.850 57.253 56.400 0.006 0.000 0.818 177 E CB -0.142 29.565 29.700 0.012 0.000 0.758 177 E HN 0.300 nan 8.360 nan 0.000 0.467 178 T N 0.000 114.552 114.554 -0.003 0.000 3.816 178 T HA 0.000 4.350 4.350 0.000 0.000 0.228 178 T CA 0.000 62.100 62.100 0.000 0.000 1.349 178 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 178 T HN 0.000 nan 8.240 nan 0.000 0.658