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 2p9n_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APREXKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.932 177.300 -0.613 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 A N -0.704 121.472 122.820 -1.073 0.000 2.296 3 A HA 0.575 4.897 4.320 0.003 0.000 0.264 3 A C -0.945 176.096 177.584 -0.906 0.000 1.097 3 A CA 0.119 51.271 52.037 -1.475 0.000 0.811 3 A CB -0.381 17.910 19.000 -1.182 0.000 1.072 3 A HN 0.341 nan 8.150 nan 0.000 0.495 4 Y N 0.110 120.109 120.300 -0.501 0.000 2.313 4 Y HA 0.445 4.997 4.550 0.003 0.000 0.332 4 Y C 0.331 176.029 175.900 -0.336 0.000 1.071 4 Y CA 0.384 58.172 58.100 -0.520 0.000 1.169 4 Y CB 0.872 38.630 38.460 -1.169 0.000 1.192 4 Y HN 0.669 nan 8.280 nan 0.000 0.487 5 H N -0.559 118.491 119.070 -0.033 0.000 2.567 5 H HA 0.390 4.949 4.556 0.004 0.000 0.345 5 H C -0.263 175.210 175.328 0.241 0.000 1.169 5 H CA -0.882 55.258 56.048 0.153 0.000 1.227 5 H CB 1.603 31.403 29.762 0.064 0.000 1.607 5 H HN 0.556 nan 8.280 nan 0.000 0.534 6 S N 0.199 116.122 115.700 0.372 0.000 2.576 6 S HA 0.159 4.631 4.470 0.003 0.000 0.276 6 S C 0.560 175.308 174.600 0.247 0.000 1.339 6 S CA -0.053 58.336 58.200 0.315 0.000 1.039 6 S CB 0.156 63.498 63.200 0.238 0.000 0.902 6 S HN 0.734 nan 8.310 nan 0.000 0.516 7 S N 3.824 119.649 115.700 0.208 0.000 2.749 7 S HA 0.286 4.758 4.470 0.003 0.000 0.246 7 S C 0.755 175.419 174.600 0.107 0.000 1.023 7 S CA -0.537 57.752 58.200 0.149 0.000 1.012 7 S CB -0.253 63.036 63.200 0.149 0.000 0.942 7 S HN 0.667 nan 8.310 nan 0.000 0.531 8 L N 0.207 121.495 121.223 0.107 0.000 2.592 8 L HA 0.421 4.762 4.340 0.003 0.000 0.227 8 L C 0.774 177.686 176.870 0.069 0.000 1.127 8 L CA -0.046 54.841 54.840 0.079 0.000 0.884 8 L CB -0.318 41.789 42.059 0.080 0.000 1.065 8 L HN 0.349 nan 8.230 nan 0.000 0.457 9 M N 1.176 120.821 119.600 0.075 0.000 2.251 9 M HA 0.124 4.605 4.480 0.003 0.000 0.346 9 M C -0.247 176.080 176.300 0.044 0.000 1.499 9 M CA 0.516 55.852 55.300 0.060 0.000 1.128 9 M CB -0.066 32.573 32.600 0.066 0.000 1.809 9 M HN -0.035 nan 8.290 nan 0.000 0.464 10 D N 5.465 125.885 120.400 0.033 0.000 2.442 10 D HA 0.412 5.053 4.640 0.003 0.000 0.254 10 D C -1.865 174.446 176.300 0.017 0.000 1.069 10 D CA -1.261 52.753 54.000 0.023 0.000 1.017 10 D CB 1.441 42.252 40.800 0.018 0.000 1.172 10 D HN 0.325 nan 8.370 nan 0.000 0.561 11 P HA 0.002 nan 4.420 nan 0.000 0.222 11 P C 0.081 177.384 177.300 0.005 0.000 1.153 11 P CA 0.838 63.944 63.100 0.009 0.000 0.798 11 P CB 0.246 31.951 31.700 0.008 0.000 0.796 12 D N -1.696 118.706 120.400 0.004 0.000 2.894 12 D HA 0.056 4.698 4.640 0.003 0.000 0.273 12 D C -0.463 175.834 176.300 -0.004 0.000 1.328 12 D CA -0.197 53.802 54.000 -0.002 0.000 0.845 12 D CB -0.753 40.045 40.800 -0.002 0.000 1.072 12 D HN -0.097 nan 8.370 nan 0.000 0.484 13 T N 1.034 115.588 114.554 -0.001 0.000 2.889 13 T HA 0.217 4.569 4.350 0.003 0.000 0.291 13 T C 0.353 175.043 174.700 -0.017 0.000 0.995 13 T CA -0.513 61.584 62.100 -0.005 0.000 1.092 13 T CB 1.582 70.455 68.868 0.008 0.000 0.954 13 T HN -0.058 nan 8.240 nan 0.000 0.506 14 K N 2.843 123.223 120.400 -0.033 0.000 2.174 14 K HA 0.449 4.771 4.320 0.003 0.000 0.275 14 K C -0.289 176.276 176.600 -0.059 0.000 1.015 14 K CA -0.410 55.847 56.287 -0.050 0.000 0.933 14 K CB 1.022 33.480 32.500 -0.070 0.000 1.025 14 K HN 0.498 nan 8.250 nan 0.000 0.463 15 L N 3.050 124.241 121.223 -0.053 0.000 2.317 15 L HA 0.470 4.811 4.340 0.003 0.000 0.281 15 L C -0.127 176.703 176.870 -0.066 0.000 1.024 15 L CA -1.202 53.608 54.840 -0.051 0.000 0.810 15 L CB 1.224 43.263 42.059 -0.034 0.000 1.240 15 L HN 0.424 nan 8.230 nan 0.000 0.427 16 I N 2.824 123.354 120.570 -0.067 0.000 2.437 16 I HA 0.683 4.855 4.170 0.003 0.000 0.279 16 I C 0.500 176.593 176.117 -0.040 0.000 1.028 16 I CA 0.504 61.764 61.300 -0.066 0.000 1.142 16 I CB 0.455 38.401 38.000 -0.090 0.000 1.266 16 I HN 0.818 nan 8.210 nan 0.000 0.461 17 G N 6.620 115.397 108.800 -0.039 0.000 2.559 17 G HA2 -0.352 3.610 3.960 0.003 0.000 0.282 17 G HA3 -0.352 3.610 3.960 0.003 0.000 0.282 17 G C 0.407 175.285 174.900 -0.037 0.000 1.177 17 G CA 0.529 45.608 45.100 -0.034 0.000 0.960 17 G HN 1.143 nan 8.290 nan 0.000 0.540 18 N N 0.123 118.792 118.700 -0.052 0.000 2.160 18 N HA 0.269 5.011 4.740 0.003 0.000 0.226 18 N C 0.643 176.098 175.510 -0.092 0.000 1.256 18 N CA 0.101 53.112 53.050 -0.065 0.000 0.890 18 N CB 0.180 38.624 38.487 -0.070 0.000 1.116 18 N HN 0.640 nan 8.380 nan 0.000 0.517 19 M N 1.068 120.623 119.600 -0.075 0.000 2.274 19 M HA 0.494 4.975 4.480 0.003 0.000 0.344 19 M C 0.078 176.384 176.300 0.008 0.000 1.161 19 M CA -0.627 54.648 55.300 -0.041 0.000 1.126 19 M CB 1.564 34.178 32.600 0.024 0.000 1.522 19 M HN 0.093 nan 8.290 nan 0.000 0.461 20 A N 2.674 125.520 122.820 0.044 0.000 2.320 20 A HA 0.422 4.743 4.320 0.003 0.000 0.287 20 A C -0.501 177.123 177.584 0.066 0.000 1.181 20 A CA -0.573 51.489 52.037 0.041 0.000 0.831 20 A CB 0.158 19.191 19.000 0.055 0.000 1.102 20 A HN 0.743 nan 8.150 nan 0.000 0.513 21 L N 4.890 126.082 121.223 -0.052 0.000 2.384 21 L HA 0.207 4.549 4.340 0.003 0.000 0.258 21 L C -0.516 176.289 176.870 -0.109 0.000 1.266 21 L CA -0.100 54.597 54.840 -0.240 0.000 1.162 21 L CB -0.672 41.179 42.059 -0.346 0.000 1.375 21 L HN 0.494 nan 8.230 nan 0.000 0.420 22 L N 4.280 125.552 121.223 0.081 0.000 2.395 22 L HA 0.442 4.784 4.340 0.003 0.000 0.269 22 L C -1.717 175.223 176.870 0.117 0.000 1.133 22 L CA -1.869 53.030 54.840 0.099 0.000 0.812 22 L CB -0.031 42.107 42.059 0.132 0.000 1.125 22 L HN 0.289 nan 8.230 nan 0.000 0.452 23 P HA 0.263 nan 4.420 nan 0.000 0.270 23 P C -0.587 176.773 177.300 0.099 0.000 1.227 23 P CA -0.008 63.132 63.100 0.066 0.000 0.788 23 P CB 0.694 32.418 31.700 0.040 0.000 0.926 24 I N -0.491 120.134 120.570 0.093 0.000 2.675 24 I HA 0.303 4.475 4.170 0.003 0.000 0.284 24 I C -1.078 175.088 176.117 0.082 0.000 1.285 24 I CA -1.046 60.310 61.300 0.094 0.000 1.079 24 I CB 1.458 39.533 38.000 0.125 0.000 1.318 24 I HN 0.008 nan 8.210 nan 0.000 0.439 25 R N 4.282 124.819 120.500 0.062 0.000 2.402 25 R HA 0.464 4.805 4.340 0.003 0.000 0.331 25 R C -0.591 175.758 176.300 0.081 0.000 1.040 25 R CA 0.341 56.474 56.100 0.056 0.000 0.980 25 R CB 0.113 30.435 30.300 0.036 0.000 0.967 25 R HN 0.623 nan 8.270 nan 0.000 0.440 26 S N 1.156 116.916 115.700 0.099 0.000 2.543 26 S HA 0.220 4.691 4.470 0.003 0.000 0.274 26 S C -0.020 174.649 174.600 0.116 0.000 1.149 26 S CA -0.740 57.555 58.200 0.158 0.000 0.866 26 S CB 1.126 64.476 63.200 0.251 0.000 1.111 26 S HN 0.439 nan 8.310 nan 0.000 0.457 27 Q N 1.537 121.363 119.800 0.044 0.000 2.089 27 Q HA 0.232 4.574 4.340 0.003 0.000 0.195 27 Q C 0.040 176.028 176.000 -0.019 0.000 0.963 27 Q CA 1.052 56.812 55.803 -0.072 0.000 0.834 27 Q CB -0.497 28.104 28.738 -0.229 0.000 0.906 27 Q HN 0.742 nan 8.270 nan 0.000 0.452 28 F N 2.299 122.285 119.950 0.059 0.000 2.637 28 F HA -0.126 4.403 4.527 0.003 0.000 0.372 28 F C 1.155 176.990 175.800 0.057 0.000 1.107 28 F CA 0.576 58.621 58.000 0.074 0.000 1.325 28 F CB 0.030 39.080 39.000 0.083 0.000 1.016 28 F HN -0.230 nan 8.300 nan 0.000 0.593 29 K N 1.594 122.132 120.400 0.229 0.000 2.154 29 K HA 0.691 5.013 4.320 0.003 0.000 0.264 29 K C 0.321 177.002 176.600 0.135 0.000 1.008 29 K CA -0.207 56.166 56.287 0.143 0.000 0.937 29 K CB 1.238 33.797 32.500 0.099 0.000 1.002 29 K HN 0.886 nan 8.250 nan 0.000 0.469 30 G N 1.181 110.045 108.800 0.106 0.000 2.355 30 G HA2 0.083 4.045 3.960 0.003 0.000 0.296 30 G HA3 0.083 4.045 3.960 0.003 0.000 0.296 30 G C -2.645 172.300 174.900 0.075 0.000 1.507 30 G CA -0.893 44.268 45.100 0.103 0.000 0.823 30 G HN 0.358 nan 8.290 nan 0.000 0.569 31 P HA 0.160 nan 4.420 nan 0.000 0.250 31 P C 0.896 178.139 177.300 -0.095 0.000 1.239 31 P CA 0.919 63.998 63.100 -0.036 0.000 0.756 31 P CB -0.060 31.596 31.700 -0.073 0.000 1.013 32 A N 1.418 124.236 122.820 -0.004 0.000 2.492 32 A HA 0.343 4.665 4.320 0.003 0.000 0.254 32 A C -1.847 175.731 177.584 -0.010 0.000 1.091 32 A CA -0.902 51.137 52.037 0.003 0.000 0.768 32 A CB -0.800 18.317 19.000 0.195 0.000 1.028 32 A HN 0.130 nan 8.150 nan 0.000 0.498 33 P HA 0.190 nan 4.420 nan 0.000 0.285 33 P C -0.093 177.213 177.300 0.010 0.000 1.282 33 P CA -0.160 62.926 63.100 -0.024 0.000 0.778 33 P CB 0.413 32.091 31.700 -0.037 0.000 1.222 34 R N 0.043 120.548 120.500 0.007 0.000 2.604 34 R HA 0.492 4.834 4.340 0.003 0.000 0.287 34 R C -0.025 176.284 176.300 0.015 0.000 0.970 34 R CA -0.598 55.511 56.100 0.016 0.000 0.946 34 R CB 1.446 31.753 30.300 0.010 0.000 1.127 34 R HN 0.441 nan 8.270 nan 0.000 0.473 38 D N 0.943 121.336 120.400 -0.012 0.000 2.663 38 D HA 0.012 4.654 4.640 0.003 0.000 0.243 38 D C -0.579 175.704 176.300 -0.027 0.000 1.218 38 D CA -0.108 53.883 54.000 -0.016 0.000 0.846 38 D CB -0.158 40.631 40.800 -0.019 0.000 1.014 38 D HN 0.363 nan 8.370 nan 0.000 0.476 39 T N -0.014 114.525 114.554 -0.024 0.000 3.038 39 T HA 0.334 4.686 4.350 0.003 0.000 0.344 39 T C -0.654 174.038 174.700 -0.015 0.000 1.054 39 T CA -1.077 61.000 62.100 -0.038 0.000 1.092 39 T CB 0.863 69.698 68.868 -0.056 0.000 1.031 39 T HN 0.153 nan 8.240 nan 0.000 0.482 40 D N 1.345 121.742 120.400 -0.005 0.000 2.432 40 D HA 0.394 5.036 4.640 0.003 0.000 0.258 40 D C 1.325 177.638 176.300 0.022 0.000 1.146 40 D CA -1.115 52.897 54.000 0.020 0.000 1.015 40 D CB 0.835 41.656 40.800 0.034 0.000 1.107 40 D HN 0.143 nan 8.370 nan 0.000 0.529 41 I N 0.580 121.179 120.570 0.049 0.000 2.361 41 I HA -0.189 3.983 4.170 0.003 0.000 0.251 41 I C 1.663 177.804 176.117 0.040 0.000 1.133 41 I CA 1.168 62.504 61.300 0.060 0.000 1.413 41 I CB 0.008 38.063 38.000 0.092 0.000 1.073 41 I HN 0.426 nan 8.210 nan 0.000 0.424 42 V N 0.445 120.375 119.914 0.026 0.000 2.626 42 V HA -0.219 3.903 4.120 0.003 0.000 0.252 42 V C 2.108 178.201 176.094 -0.002 0.000 1.067 42 V CA 1.733 64.039 62.300 0.009 0.000 1.081 42 V CB -0.828 30.995 31.823 -0.000 0.000 0.686 42 V HN 0.413 nan 8.190 nan 0.000 0.468 43 D N -0.066 120.328 120.400 -0.011 0.000 2.085 43 D HA -0.164 4.477 4.640 0.003 0.000 0.199 43 D C 2.149 178.415 176.300 -0.056 0.000 0.981 43 D CA 1.265 55.243 54.000 -0.036 0.000 0.834 43 D CB -0.062 40.703 40.800 -0.059 0.000 0.992 43 D HN 0.481 nan 8.370 nan 0.000 0.457 44 E N 0.338 120.491 120.200 -0.078 0.000 2.171 44 E HA -0.201 4.150 4.350 0.003 0.000 0.197 44 E C 1.840 178.383 176.600 -0.094 0.000 0.997 44 E CA 1.016 57.323 56.400 -0.155 0.000 0.810 44 E CB 0.098 29.773 29.700 -0.041 0.000 0.738 44 E HN 0.179 nan 8.360 nan 0.000 0.467 45 A N 0.600 123.435 122.820 0.025 0.000 1.874 45 A HA -0.078 4.244 4.320 0.003 0.000 0.214 45 A C 2.075 179.722 177.584 0.106 0.000 1.189 45 A CA 0.766 52.854 52.037 0.085 0.000 0.615 45 A CB -0.403 18.630 19.000 0.054 0.000 0.830 45 A HN 0.232 nan 8.150 nan 0.000 0.443 46 I N -1.476 119.133 120.570 0.065 0.000 2.423 46 I HA -0.258 3.913 4.170 0.003 0.000 0.254 46 I C 2.444 178.680 176.117 0.197 0.000 1.151 46 I CA 1.532 62.890 61.300 0.097 0.000 1.421 46 I CB -0.364 37.648 38.000 0.019 0.000 1.079 46 I HN 0.536 nan 8.210 nan 0.000 0.431 47 Y N 1.244 121.509 120.300 -0.059 0.000 2.133 47 Y HA -0.265 4.286 4.550 0.002 0.000 0.287 47 Y C 2.259 178.139 175.900 -0.033 0.000 1.134 47 Y CA 1.535 59.558 58.100 -0.127 0.000 1.133 47 Y CB -0.578 37.653 38.460 -0.382 0.000 0.987 47 Y HN 0.070 nan 8.280 nan 0.000 0.502 48 Y N -0.964 119.315 120.300 -0.036 0.000 2.516 48 Y HA -0.086 4.466 4.550 0.003 0.000 0.291 48 Y C 2.155 178.012 175.900 -0.071 0.000 1.131 48 Y CA 0.102 58.098 58.100 -0.173 0.000 1.281 48 Y CB -1.472 36.966 38.460 -0.037 0.000 1.013 48 Y HN 0.229 nan 8.280 nan 0.000 0.554 49 F N 1.809 121.765 119.950 0.010 0.000 2.052 49 F HA -0.421 4.107 4.527 0.003 0.000 0.297 49 F C 2.211 177.933 175.800 -0.130 0.000 1.166 49 F CA 2.260 60.206 58.000 -0.089 0.000 1.218 49 F CB -0.502 38.463 39.000 -0.059 0.000 0.943 49 F HN -0.094 nan 8.300 nan 0.000 0.521 50 K N -0.009 120.276 120.400 -0.192 0.000 2.259 50 K HA -0.269 4.053 4.320 0.003 0.000 0.206 50 K C 1.999 178.609 176.600 0.017 0.000 1.044 50 K CA 1.295 57.414 56.287 -0.280 0.000 0.931 50 K CB -0.608 31.747 32.500 -0.243 0.000 0.726 50 K HN 0.487 nan 8.250 nan 0.000 0.467 51 A N 1.618 124.487 122.820 0.081 0.000 1.878 51 A HA -0.092 4.230 4.320 0.003 0.000 0.215 51 A C 1.784 179.571 177.584 0.340 0.000 1.310 51 A CA 0.800 53.042 52.037 0.342 0.000 0.612 51 A CB -0.586 18.669 19.000 0.425 0.000 0.989 51 A HN 0.130 nan 8.150 nan 0.000 0.472 52 N N 0.349 119.178 118.700 0.214 0.000 2.106 52 N HA -0.222 4.520 4.740 0.003 0.000 0.200 52 N C 1.785 177.466 175.510 0.286 0.000 1.014 52 N CA 1.830 54.981 53.050 0.167 0.000 0.891 52 N CB -1.122 37.283 38.487 -0.137 0.000 1.069 52 N HN 0.259 nan 8.380 nan 0.000 0.490 53 V N 0.764 120.546 119.914 -0.220 0.000 2.311 53 V HA -0.330 3.792 4.120 0.003 0.000 0.259 53 V C 1.893 178.016 176.094 0.048 0.000 1.086 53 V CA 1.979 64.139 62.300 -0.233 0.000 1.078 53 V CB -0.664 30.618 31.823 -0.901 0.000 0.668 53 V HN 0.296 nan 8.190 nan 0.000 0.452 54 F N -1.134 118.956 119.950 0.233 0.000 2.134 54 F HA -0.030 4.498 4.527 0.002 0.000 0.299 54 F C 1.206 177.080 175.800 0.124 0.000 1.097 54 F CA 0.698 58.782 58.000 0.140 0.000 1.264 54 F CB -0.513 38.523 39.000 0.059 0.000 1.001 54 F HN 0.115 nan 8.300 nan 0.000 0.479 55 F N 0.964 121.074 119.950 0.267 0.000 2.650 55 F HA -0.067 4.462 4.527 0.003 0.000 0.355 55 F C 1.232 177.021 175.800 -0.018 0.000 1.163 55 F CA 0.514 58.591 58.000 0.129 0.000 1.374 55 F CB 0.256 39.353 39.000 0.163 0.000 1.065 55 F HN -0.243 nan 8.300 nan 0.000 0.616 56 K N 0.420 120.868 120.400 0.079 0.000 2.399 56 K HA 0.174 4.496 4.320 0.003 0.000 0.196 56 K C -0.431 176.150 176.600 -0.031 0.000 1.103 56 K CA 0.258 56.529 56.287 -0.027 0.000 0.986 56 K CB 0.243 32.725 32.500 -0.029 0.000 0.952 56 K HN 0.373 nan 8.250 nan 0.000 0.541 57 N N 0.136 118.877 118.700 0.068 0.000 2.362 57 N HA 0.192 4.934 4.740 0.003 0.000 0.298 57 N C -1.582 174.012 175.510 0.140 0.000 1.048 57 N CA -0.402 52.693 53.050 0.076 0.000 0.858 57 N CB 1.721 40.253 38.487 0.074 0.000 1.218 57 N HN -0.059 nan 8.380 nan 0.000 0.488 58 Y N 0.382 120.666 120.300 -0.028 0.000 2.315 58 Y HA 0.115 4.666 4.550 0.002 0.000 0.324 58 Y C -0.446 175.493 175.900 0.066 0.000 1.062 58 Y CA -0.688 57.407 58.100 -0.008 0.000 1.159 58 Y CB 1.247 39.662 38.460 -0.075 0.000 1.145 58 Y HN 0.459 nan 8.280 nan 0.000 0.442 59 E N 5.979 126.181 120.200 0.003 0.000 2.180 59 E HA 0.229 4.581 4.350 0.003 0.000 0.283 59 E C -0.931 175.846 176.600 0.295 0.000 1.061 59 E CA -0.611 55.867 56.400 0.130 0.000 0.861 59 E CB 0.576 30.295 29.700 0.032 0.000 1.056 59 E HN 0.599 nan 8.360 nan 0.000 0.407 60 I N 5.820 126.565 120.570 0.292 0.000 2.517 60 I HA -0.036 4.135 4.170 0.003 0.000 0.285 60 I C 1.051 177.284 176.117 0.194 0.000 1.106 60 I CA 0.702 62.178 61.300 0.294 0.000 1.402 60 I CB 0.877 38.993 38.000 0.193 0.000 1.399 60 I HN 0.579 nan 8.210 nan 0.000 0.535 61 K N 3.873 124.407 120.400 0.224 0.000 2.240 61 K HA 0.244 4.565 4.320 0.003 0.000 0.202 61 K C 0.238 176.895 176.600 0.094 0.000 1.053 61 K CA 0.289 56.640 56.287 0.107 0.000 0.973 61 K CB 0.265 32.790 32.500 0.042 0.000 0.924 61 K HN 0.533 nan 8.250 nan 0.000 0.477 62 N N 0.425 119.201 118.700 0.127 0.000 2.545 62 N HA 0.061 4.803 4.740 0.003 0.000 0.289 62 N C 0.250 175.805 175.510 0.075 0.000 1.279 62 N CA -0.288 52.815 53.050 0.088 0.000 0.824 62 N CB 1.118 39.662 38.487 0.095 0.000 1.395 62 N HN -0.012 nan 8.380 nan 0.000 0.526 63 E N -0.102 120.123 120.200 0.042 0.000 2.358 63 E HA -0.005 4.347 4.350 0.003 0.000 0.195 63 E C 1.229 177.850 176.600 0.035 0.000 1.010 63 E CA 0.373 56.778 56.400 0.009 0.000 0.856 63 E CB -0.284 29.412 29.700 -0.007 0.000 0.795 63 E HN 0.595 nan 8.360 nan 0.000 0.504 64 A N 2.128 124.992 122.820 0.074 0.000 1.969 64 A HA -0.183 4.139 4.320 0.003 0.000 0.218 64 A C 1.688 179.348 177.584 0.127 0.000 1.169 64 A CA 1.577 53.675 52.037 0.102 0.000 0.635 64 A CB -0.288 18.780 19.000 0.114 0.000 0.810 64 A HN 0.025 nan 8.150 nan 0.000 0.445 65 D N -0.174 120.316 120.400 0.151 0.000 2.117 65 D HA -0.135 4.507 4.640 0.003 0.000 0.197 65 D C 2.154 178.520 176.300 0.109 0.000 0.987 65 D CA 1.106 55.218 54.000 0.186 0.000 0.829 65 D CB -0.357 40.631 40.800 0.313 0.000 0.961 65 D HN 0.442 nan 8.370 nan 0.000 0.460 66 R N 0.012 120.542 120.500 0.049 0.000 2.105 66 R HA -0.073 4.269 4.340 0.003 0.000 0.239 66 R C 2.143 178.545 176.300 0.171 0.000 1.135 66 R CA 1.449 57.533 56.100 -0.025 0.000 0.967 66 R CB -0.515 29.534 30.300 -0.418 0.000 0.861 66 R HN 0.219 nan 8.270 nan 0.000 0.442 67 T N 1.454 116.090 114.554 0.137 0.000 2.857 67 T HA -0.078 4.273 4.350 0.003 0.000 0.266 67 T C 1.731 176.540 174.700 0.182 0.000 1.048 67 T CA 0.609 62.818 62.100 0.181 0.000 1.139 67 T CB -0.132 68.829 68.868 0.155 0.000 0.874 67 T HN 0.060 nan 8.240 nan 0.000 0.455 68 L N 1.244 122.547 121.223 0.134 0.000 2.056 68 L HA 0.111 4.452 4.340 0.003 0.000 0.207 68 L C 2.120 179.002 176.870 0.019 0.000 1.078 68 L CA 1.413 56.304 54.840 0.086 0.000 0.749 68 L CB -0.700 41.416 42.059 0.095 0.000 0.901 68 L HN 0.241 nan 8.230 nan 0.000 0.433 69 I N -1.783 118.809 120.570 0.036 0.000 2.226 69 I HA -0.350 3.822 4.170 0.003 0.000 0.245 69 I C 2.363 178.548 176.117 0.114 0.000 1.100 69 I CA 1.620 62.950 61.300 0.051 0.000 1.374 69 I CB -0.469 37.642 38.000 0.185 0.000 1.057 69 I HN 0.319 nan 8.210 nan 0.000 0.413 70 Y N 1.684 122.063 120.300 0.133 0.000 2.114 70 Y HA -0.259 4.293 4.550 0.003 0.000 0.284 70 Y C 2.419 178.325 175.900 0.010 0.000 1.143 70 Y CA 1.745 59.896 58.100 0.085 0.000 1.135 70 Y CB -0.260 38.286 38.460 0.143 0.000 0.980 70 Y HN 0.006 nan 8.280 nan 0.000 0.499 71 I N -0.710 119.905 120.570 0.076 0.000 2.208 71 I HA -0.392 3.779 4.170 0.003 0.000 0.245 71 I C 2.177 178.259 176.117 -0.060 0.000 1.097 71 I CA 1.872 63.170 61.300 -0.002 0.000 1.363 71 I CB -0.854 37.169 38.000 0.038 0.000 1.051 71 I HN 0.274 nan 8.210 nan 0.000 0.413 72 T N 1.549 116.060 114.554 -0.073 0.000 2.622 72 T HA -0.191 4.160 4.350 0.003 0.000 0.266 72 T C 1.985 176.663 174.700 -0.037 0.000 1.047 72 T CA 1.415 63.471 62.100 -0.072 0.000 1.159 72 T CB -0.580 68.059 68.868 -0.382 0.000 0.863 72 T HN 0.227 nan 8.240 nan 0.000 0.422 73 L N -0.336 120.831 121.223 -0.094 0.000 2.051 73 L HA -0.203 4.139 4.340 0.003 0.000 0.214 73 L C 2.443 179.212 176.870 -0.168 0.000 1.076 73 L CA 1.704 56.488 54.840 -0.094 0.000 0.758 73 L CB -0.595 41.351 42.059 -0.188 0.000 0.890 73 L HN 0.275 nan 8.230 nan 0.000 0.433 74 Y N 0.444 120.485 120.300 -0.431 0.000 2.224 74 Y HA -0.233 4.319 4.550 0.003 0.000 0.289 74 Y C 2.369 178.079 175.900 -0.317 0.000 1.146 74 Y CA 1.226 59.043 58.100 -0.472 0.000 1.182 74 Y CB -0.235 37.895 38.460 -0.550 0.000 0.983 74 Y HN 0.050 nan 8.280 nan 0.000 0.524 75 I N -0.897 119.464 120.570 -0.347 0.000 2.248 75 I HA -0.400 3.771 4.170 0.003 0.000 0.248 75 I C 2.364 178.192 176.117 -0.481 0.000 1.107 75 I CA 1.710 62.694 61.300 -0.527 0.000 1.373 75 I CB -0.584 37.001 38.000 -0.692 0.000 1.055 75 I HN 0.123 nan 8.210 nan 0.000 0.418 76 S N 0.162 115.739 115.700 -0.205 0.000 2.382 76 S HA -0.158 4.313 4.470 0.003 0.000 0.228 76 S C 1.880 176.394 174.600 -0.144 0.000 1.027 76 S CA 1.077 59.251 58.200 -0.043 0.000 0.991 76 S CB -0.205 63.054 63.200 0.098 0.000 0.823 76 S HN 0.423 nan 8.310 nan 0.000 0.469 77 E N 0.831 120.871 120.200 -0.267 0.000 2.051 77 E HA -0.102 4.249 4.350 0.003 0.000 0.192 77 E C 2.387 178.814 176.600 -0.288 0.000 0.991 77 E CA 0.889 57.145 56.400 -0.241 0.000 0.799 77 E CB -0.625 28.888 29.700 -0.313 0.000 0.748 77 E HN 0.512 nan 8.360 nan 0.000 0.449 78 C N 0.876 119.868 119.300 -0.512 0.000 2.432 78 C HA -0.097 4.364 4.460 0.003 0.000 0.277 78 C C 2.897 177.735 174.990 -0.253 0.000 1.249 78 C CA 0.411 59.182 59.018 -0.411 0.000 1.725 78 C CB -1.278 26.146 27.740 -0.526 0.000 2.028 78 C HN 0.362 nan 8.230 nan 0.000 0.477 79 L N 0.549 121.621 121.223 -0.252 0.000 2.079 79 L HA -0.199 4.142 4.340 0.003 0.000 0.210 79 L C 2.452 179.278 176.870 -0.073 0.000 1.081 79 L CA 1.540 56.292 54.840 -0.146 0.000 0.752 79 L CB -0.609 41.409 42.059 -0.067 0.000 0.896 79 L HN 0.327 nan 8.230 nan 0.000 0.433 80 K N -0.432 119.931 120.400 -0.063 0.000 2.360 80 K HA -0.170 4.151 4.320 0.003 0.000 0.201 80 K C 1.895 178.483 176.600 -0.021 0.000 1.046 80 K CA 0.942 57.216 56.287 -0.022 0.000 0.945 80 K CB 0.088 32.582 32.500 -0.009 0.000 0.750 80 K HN 0.038 nan 8.250 nan 0.000 0.464 81 K N -0.439 119.935 120.400 -0.043 0.000 2.214 81 K HA 0.154 4.475 4.320 0.003 0.000 0.210 81 K C 1.366 177.962 176.600 -0.006 0.000 1.036 81 K CA 0.298 56.576 56.287 -0.016 0.000 0.958 81 K CB -0.156 32.334 32.500 -0.016 0.000 0.973 81 K HN -0.140 nan 8.250 nan 0.000 0.466 82 L N 2.313 123.513 121.223 -0.039 0.000 2.270 82 L HA -0.211 4.131 4.340 0.003 0.000 0.217 82 L C 2.273 179.101 176.870 -0.069 0.000 1.107 82 L CA 1.629 56.442 54.840 -0.045 0.000 0.772 82 L CB -1.272 40.666 42.059 -0.202 0.000 0.902 82 L HN 0.446 nan 8.230 nan 0.000 0.439 83 Q N 0.179 119.948 119.800 -0.052 0.000 2.077 83 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 83 Q C 0.757 176.756 176.000 -0.001 0.000 0.989 83 Q CA 1.504 57.289 55.803 -0.030 0.000 0.853 83 Q CB 0.201 28.933 28.738 -0.009 0.000 0.907 83 Q HN 0.237 nan 8.270 nan 0.000 0.418 84 K N 0.365 120.776 120.400 0.018 0.000 2.994 84 K HA 0.213 4.535 4.320 0.003 0.000 0.231 84 K C -0.734 175.903 176.600 0.062 0.000 1.174 84 K CA -0.092 56.215 56.287 0.034 0.000 1.221 84 K CB -0.005 32.511 32.500 0.026 0.000 1.166 84 K HN 0.176 nan 8.250 nan 0.000 0.453 85 C N -0.282 119.078 119.300 0.100 0.000 2.486 85 C HA 0.382 4.844 4.460 0.003 0.000 0.348 85 C C 1.056 176.156 174.990 0.183 0.000 1.203 85 C CA -0.726 58.390 59.018 0.162 0.000 1.911 85 C CB 0.996 28.913 27.740 0.295 0.000 2.340 85 C HN 0.481 nan 8.230 nan 0.000 0.511 86 N N 0.449 119.238 118.700 0.148 0.000 2.365 86 N HA 0.246 4.988 4.740 0.003 0.000 0.257 86 N C -1.036 174.522 175.510 0.080 0.000 1.287 86 N CA 0.088 53.209 53.050 0.120 0.000 0.882 86 N CB 0.464 38.990 38.487 0.065 0.000 1.250 86 N HN 0.811 nan 8.380 nan 0.000 0.507 87 S N -2.006 113.718 115.700 0.040 0.000 2.709 87 S HA 0.113 4.584 4.470 0.003 0.000 0.305 87 S C 0.270 174.466 174.600 -0.675 0.000 0.974 87 S CA -1.010 57.073 58.200 -0.195 0.000 0.837 87 S CB 1.199 64.326 63.200 -0.121 0.000 1.032 87 S HN 0.077 nan 8.310 nan 0.000 0.461 88 K N 1.900 121.657 120.400 -1.072 0.000 2.113 88 K HA -0.182 4.139 4.320 0.003 0.000 0.208 88 K C 2.079 178.314 176.600 -0.608 0.000 1.047 88 K CA 2.405 57.868 56.287 -1.374 0.000 0.928 88 K CB -0.497 31.565 32.500 -0.731 0.000 0.716 88 K HN 0.770 nan 8.250 nan 0.000 0.446 89 S N 0.493 115.977 115.700 -0.361 0.000 2.348 89 S HA -0.283 4.189 4.470 0.003 0.000 0.221 89 S C 2.164 176.671 174.600 -0.154 0.000 1.033 89 S CA 1.355 59.437 58.200 -0.197 0.000 1.010 89 S CB -0.623 62.496 63.200 -0.135 0.000 0.891 89 S HN 0.516 nan 8.310 nan 0.000 0.442 90 Q N 1.698 121.407 119.800 -0.152 0.000 1.948 90 Q HA -0.093 4.249 4.340 0.003 0.000 0.205 90 Q C 2.401 178.379 176.000 -0.037 0.000 0.992 90 Q CA 1.948 57.709 55.803 -0.070 0.000 0.849 90 Q CB -1.159 27.557 28.738 -0.038 0.000 0.918 90 Q HN 0.655 nan 8.270 nan 0.000 0.421 91 G N 0.527 109.306 108.800 -0.035 0.000 2.485 91 G HA2 -0.319 3.643 3.960 0.003 0.000 0.221 91 G HA3 -0.319 3.643 3.960 0.003 0.000 0.221 91 G C 1.186 176.123 174.900 0.061 0.000 1.115 91 G CA 0.968 46.122 45.100 0.091 0.000 0.751 91 G HN 0.600 nan 8.290 nan 0.000 0.567 92 E N -0.167 120.016 120.200 -0.029 0.000 2.204 92 E HA -0.127 4.224 4.350 0.003 0.000 0.195 92 E C 2.268 178.912 176.600 0.073 0.000 0.990 92 E CA 0.777 57.184 56.400 0.011 0.000 0.821 92 E CB 0.091 29.759 29.700 -0.053 0.000 0.750 92 E HN 0.212 nan 8.360 nan 0.000 0.477 93 K N 0.396 120.829 120.400 0.056 0.000 2.029 93 K HA -0.107 4.215 4.320 0.003 0.000 0.205 93 K C 2.043 178.725 176.600 0.138 0.000 1.042 93 K CA 0.962 57.308 56.287 0.097 0.000 0.949 93 K CB -0.434 32.096 32.500 0.051 0.000 0.740 93 K HN -0.003 nan 8.250 nan 0.000 0.442 94 E N 0.844 121.101 120.200 0.095 0.000 2.339 94 E HA -0.191 4.161 4.350 0.003 0.000 0.201 94 E C 1.713 178.374 176.600 0.101 0.000 1.015 94 E CA 1.173 57.627 56.400 0.090 0.000 0.841 94 E CB -0.002 29.741 29.700 0.072 0.000 0.754 94 E HN 0.056 nan 8.360 nan 0.000 0.508 95 M N -1.448 118.223 119.600 0.119 0.000 2.191 95 M HA 0.027 4.508 4.480 0.003 0.000 0.262 95 M C 1.661 178.052 176.300 0.151 0.000 1.083 95 M CA 1.147 56.517 55.300 0.116 0.000 1.154 95 M CB -0.859 31.802 32.600 0.100 0.000 1.344 95 M HN 0.259 nan 8.290 nan 0.000 0.431 96 Y N 0.595 120.944 120.300 0.082 0.000 2.102 96 Y HA -0.322 4.230 4.550 0.003 0.000 0.280 96 Y C 2.069 178.016 175.900 0.078 0.000 1.178 96 Y CA 2.474 60.632 58.100 0.097 0.000 1.146 96 Y CB -0.928 37.616 38.460 0.140 0.000 0.968 96 Y HN 0.267 nan 8.280 nan 0.000 0.504 97 T N 1.979 116.611 114.554 0.131 0.000 2.569 97 T HA -0.237 4.115 4.350 0.003 0.000 0.263 97 T C 1.935 176.637 174.700 0.004 0.000 1.074 97 T CA 1.503 63.629 62.100 0.044 0.000 1.176 97 T CB -0.941 67.983 68.868 0.094 0.000 0.863 97 T HN 0.324 nan 8.240 nan 0.000 0.410 98 L N 1.410 122.678 121.223 0.076 0.000 2.034 98 L HA -0.187 4.154 4.340 0.003 0.000 0.217 98 L C 2.654 179.669 176.870 0.241 0.000 1.077 98 L CA 2.566 57.501 54.840 0.159 0.000 0.769 98 L CB -1.681 40.493 42.059 0.191 0.000 0.890 98 L HN 0.494 nan 8.230 nan 0.000 0.435 99 G N -0.545 108.346 108.800 0.151 0.000 2.479 99 G HA2 -0.226 3.736 3.960 0.003 0.000 0.220 99 G HA3 -0.226 3.736 3.960 0.003 0.000 0.220 99 G C 1.496 176.343 174.900 -0.088 0.000 1.115 99 G CA 0.539 45.652 45.100 0.023 0.000 0.757 99 G HN 0.390 nan 8.290 nan 0.000 0.560 100 I N 1.812 122.302 120.570 -0.133 0.000 2.852 100 I HA 0.017 4.189 4.170 0.003 0.000 0.264 100 I C 1.929 178.009 176.117 -0.062 0.000 1.179 100 I CA 0.707 61.916 61.300 -0.151 0.000 1.480 100 I CB -1.190 36.670 38.000 -0.233 0.000 1.111 100 I HN 0.192 nan 8.210 nan 0.000 0.441 101 T N 0.085 114.614 114.554 -0.041 0.000 2.906 101 T HA -0.147 4.205 4.350 0.003 0.000 0.329 101 T C 0.623 175.271 174.700 -0.087 0.000 1.091 101 T CA -0.135 61.895 62.100 -0.116 0.000 1.127 101 T CB 0.217 68.921 68.868 -0.274 0.000 1.035 101 T HN 0.307 nan 8.240 nan 0.000 0.547 102 N N 1.989 120.616 118.700 -0.122 0.000 3.124 102 N HA 0.138 4.880 4.740 0.003 0.000 0.284 102 N C -0.798 174.697 175.510 -0.025 0.000 1.209 102 N CA -0.518 52.507 53.050 -0.041 0.000 1.149 102 N CB -0.297 38.168 38.487 -0.036 0.000 1.434 102 N HN 0.484 nan 8.380 nan 0.000 0.529 103 F N 2.395 122.369 119.950 0.039 0.000 2.563 103 F HA 0.135 4.664 4.527 0.003 0.000 0.363 103 F C -1.075 174.786 175.800 0.102 0.000 1.123 103 F CA -1.149 56.901 58.000 0.083 0.000 1.307 103 F CB 0.228 39.299 39.000 0.119 0.000 1.115 103 F HN 0.351 nan 8.300 nan 0.000 0.592 104 P HA 0.133 nan 4.420 nan 0.000 0.270 104 P C -0.620 176.845 177.300 0.275 0.000 1.227 104 P CA 0.074 63.321 63.100 0.246 0.000 0.788 104 P CB 0.935 32.786 31.700 0.253 0.000 0.926 105 I N -4.383 116.229 120.570 0.068 0.000 3.239 105 I HA 0.623 4.794 4.170 0.003 0.000 0.314 105 I C -2.959 172.752 176.117 -0.676 0.000 1.126 105 I CA -3.635 57.513 61.300 -0.253 0.000 0.973 105 I CB 1.704 39.594 38.000 -0.184 0.000 1.252 105 I HN -0.017 nan 8.210 nan 0.000 0.463 106 P HA 0.111 nan 4.420 nan 0.000 0.261 106 P C 0.606 177.728 177.300 -0.296 0.000 1.173 106 P CA 1.831 64.397 63.100 -0.890 0.000 0.760 106 P CB 0.456 31.860 31.700 -0.494 0.000 0.783 107 G N 2.250 110.988 108.800 -0.104 0.000 2.345 107 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 107 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 107 G C 0.006 174.919 174.900 0.022 0.000 1.058 107 G CA -0.345 44.745 45.100 -0.016 0.000 0.632 107 G HN 0.554 nan 8.290 nan 0.000 0.508 108 E N 1.868 122.079 120.200 0.018 0.000 2.374 108 E HA 0.448 4.800 4.350 0.003 0.000 0.260 108 E C -2.633 174.033 176.600 0.109 0.000 1.101 108 E CA -1.687 54.747 56.400 0.057 0.000 0.907 108 E CB 0.867 30.598 29.700 0.052 0.000 1.014 108 E HN 0.184 nan 8.360 nan 0.000 0.427 109 P HA 0.163 nan 4.420 nan 0.000 0.287 109 P C 0.292 177.654 177.300 0.103 0.000 1.281 109 P CA 0.244 63.398 63.100 0.089 0.000 0.781 109 P CB 1.081 32.816 31.700 0.058 0.000 0.903 110 G N 2.665 111.533 108.800 0.115 0.000 2.545 110 G HA2 -0.204 3.758 3.960 0.003 0.000 0.195 110 G HA3 -0.204 3.758 3.960 0.003 0.000 0.195 110 G C -0.354 174.635 174.900 0.148 0.000 1.009 110 G CA -0.600 44.568 45.100 0.113 0.000 0.703 110 G HN 0.483 nan 8.290 nan 0.000 0.479 111 F N 5.505 125.476 119.950 0.034 0.000 2.421 111 F HA 0.617 5.145 4.527 0.002 0.000 0.358 111 F C -1.766 174.024 175.800 -0.017 0.000 1.115 111 F CA -2.511 55.498 58.000 0.015 0.000 1.160 111 F CB 1.331 40.337 39.000 0.010 0.000 1.123 111 F HN -0.009 nan 8.300 nan 0.000 0.508 112 P HA 0.271 nan 4.420 nan 0.000 0.279 112 P C -0.290 176.658 177.300 -0.588 0.000 1.239 112 P CA -0.056 62.803 63.100 -0.402 0.000 0.789 112 P CB 1.781 33.281 31.700 -0.333 0.000 0.933 113 L N -0.060 121.043 121.223 -0.201 0.000 4.401 113 L HA -0.164 4.178 4.340 0.003 0.000 0.391 113 L C 1.008 178.016 176.870 0.231 0.000 1.037 113 L CA -0.120 54.695 54.840 -0.041 0.000 1.209 113 L CB -2.048 39.896 42.059 -0.191 0.000 2.071 113 L HN 0.396 nan 8.230 nan 0.000 0.587 114 N N 0.770 119.629 118.700 0.265 0.000 2.635 114 N HA 0.033 4.775 4.740 0.003 0.000 0.191 114 N C 1.499 177.143 175.510 0.225 0.000 1.155 114 N CA 1.188 54.426 53.050 0.314 0.000 0.927 114 N CB 0.247 38.873 38.487 0.232 0.000 0.976 114 N HN 0.661 nan 8.380 nan 0.000 0.448 115 A N -0.759 122.180 122.820 0.197 0.000 2.348 115 A HA 0.295 4.617 4.320 0.003 0.000 0.224 115 A C 1.695 179.385 177.584 0.177 0.000 1.227 115 A CA -0.062 52.066 52.037 0.152 0.000 0.885 115 A CB 0.369 19.433 19.000 0.107 0.000 0.933 115 A HN 0.176 nan 8.150 nan 0.000 0.506 116 I N -2.404 118.333 120.570 0.278 0.000 4.471 116 I HA 0.178 4.350 4.170 0.003 0.000 0.326 116 I C -0.631 175.673 176.117 0.311 0.000 1.300 116 I CA 0.131 61.604 61.300 0.287 0.000 1.237 116 I CB 0.626 38.836 38.000 0.349 0.000 1.195 116 I HN 0.151 nan 8.210 nan 0.000 0.427 117 Y N 2.207 122.618 120.300 0.185 0.000 2.369 117 Y HA 0.607 5.160 4.550 0.005 0.000 0.337 117 Y C 0.749 176.686 175.900 0.062 0.000 0.961 117 Y CA -1.417 56.776 58.100 0.156 0.000 1.186 117 Y CB 0.829 39.455 38.460 0.277 0.000 1.139 117 Y HN -0.028 nan 8.280 nan 0.000 0.494 118 A N 4.178 127.053 122.820 0.092 0.000 2.475 118 A HA 0.181 4.503 4.320 0.003 0.000 0.239 118 A C 0.207 177.806 177.584 0.025 0.000 1.087 118 A CA -0.285 51.779 52.037 0.046 0.000 0.779 118 A CB 0.209 19.213 19.000 0.006 0.000 1.036 118 A HN 0.735 nan 8.150 nan 0.000 0.506 119 K N 1.346 121.751 120.400 0.007 0.000 2.164 119 K HA 0.433 4.755 4.320 0.003 0.000 0.258 119 K C -2.519 174.066 176.600 -0.025 0.000 0.951 119 K CA -2.083 54.192 56.287 -0.019 0.000 0.844 119 K CB 0.975 33.471 32.500 -0.007 0.000 1.099 119 K HN 0.530 nan 8.250 nan 0.000 0.435 120 P HA -0.051 nan 4.420 nan 0.000 0.261 120 P C -0.286 177.000 177.300 -0.022 0.000 1.183 120 P CA 0.201 63.280 63.100 -0.034 0.000 0.761 120 P CB 0.999 32.674 31.700 -0.041 0.000 0.785 121 A N 3.646 126.455 122.820 -0.019 0.000 2.239 121 A HA -0.039 4.283 4.320 0.003 0.000 0.209 121 A C 0.742 178.318 177.584 -0.012 0.000 1.171 121 A CA 0.962 52.991 52.037 -0.013 0.000 0.768 121 A CB -1.006 17.986 19.000 -0.012 0.000 0.790 121 A HN 0.851 nan 8.150 nan 0.000 0.478 122 N N -4.376 114.315 118.700 -0.015 0.000 3.465 122 N HA 0.155 4.897 4.740 0.003 0.000 0.244 122 N C -0.134 175.367 175.510 -0.015 0.000 1.454 122 N CA -0.216 52.827 53.050 -0.013 0.000 0.865 122 N CB 0.260 38.740 38.487 -0.012 0.000 1.439 122 N HN -0.220 nan 8.380 nan 0.000 0.480 123 K N -0.087 120.306 120.400 -0.012 0.000 2.152 123 K HA -0.119 4.202 4.320 0.003 0.000 0.206 123 K C 1.684 178.276 176.600 -0.014 0.000 1.048 123 K CA 1.995 58.275 56.287 -0.012 0.000 0.933 123 K CB -0.219 32.276 32.500 -0.009 0.000 0.721 123 K HN 0.599 nan 8.250 nan 0.000 0.447 124 Q N 0.359 120.151 119.800 -0.015 0.000 2.016 124 Q HA -0.183 4.159 4.340 0.003 0.000 0.200 124 Q C 1.829 177.816 176.000 -0.021 0.000 0.978 124 Q CA 1.878 57.672 55.803 -0.016 0.000 0.833 124 Q CB -0.104 28.623 28.738 -0.017 0.000 0.895 124 Q HN 0.454 nan 8.270 nan 0.000 0.427 125 E N 0.379 120.565 120.200 -0.024 0.000 2.058 125 E HA -0.244 4.108 4.350 0.003 0.000 0.194 125 E C 1.709 178.291 176.600 -0.030 0.000 0.997 125 E CA 1.462 57.845 56.400 -0.030 0.000 0.801 125 E CB -0.118 29.564 29.700 -0.031 0.000 0.746 125 E HN 0.442 nan 8.360 nan 0.000 0.450 126 D N 0.364 120.747 120.400 -0.028 0.000 2.133 126 D HA -0.204 4.437 4.640 0.003 0.000 0.195 126 D C 1.792 178.077 176.300 -0.025 0.000 0.997 126 D CA 1.375 55.357 54.000 -0.030 0.000 0.840 126 D CB 0.158 40.943 40.800 -0.025 0.000 0.947 126 D HN 0.175 nan 8.370 nan 0.000 0.452 127 E N -0.458 119.731 120.200 -0.018 0.000 2.028 127 E HA -0.139 4.213 4.350 0.003 0.000 0.191 127 E C 2.391 178.986 176.600 -0.009 0.000 0.988 127 E CA 0.910 57.303 56.400 -0.012 0.000 0.799 127 E CB 0.000 29.695 29.700 -0.010 0.000 0.755 127 E HN 0.212 nan 8.360 nan 0.000 0.447 128 V N 1.837 121.742 119.914 -0.015 0.000 2.233 128 V HA -0.323 3.799 4.120 0.003 0.000 0.247 128 V C 2.493 178.591 176.094 0.006 0.000 1.050 128 V CA 2.039 64.330 62.300 -0.015 0.000 1.010 128 V CB -0.515 31.284 31.823 -0.040 0.000 0.637 128 V HN 0.328 nan 8.190 nan 0.000 0.444 129 M N -0.336 119.259 119.600 -0.007 0.000 2.110 129 M HA -0.295 4.187 4.480 0.003 0.000 0.257 129 M C 2.520 178.816 176.300 -0.006 0.000 1.071 129 M CA 2.172 57.473 55.300 0.002 0.000 1.096 129 M CB -0.332 32.242 32.600 -0.043 0.000 1.300 129 M HN 0.159 nan 8.290 nan 0.000 0.411 130 R N -0.235 120.249 120.500 -0.026 0.000 2.119 130 R HA -0.213 4.129 4.340 0.003 0.000 0.246 130 R C 2.201 178.494 176.300 -0.013 0.000 1.146 130 R CA 1.835 57.919 56.100 -0.027 0.000 0.962 130 R CB -0.704 29.586 30.300 -0.017 0.000 0.863 130 R HN 0.603 nan 8.270 nan 0.000 0.442 131 A N 0.099 122.927 122.820 0.013 0.000 1.898 131 A HA -0.208 4.114 4.320 0.003 0.000 0.216 131 A C 1.943 179.570 177.584 0.072 0.000 1.181 131 A CA 1.153 53.209 52.037 0.032 0.000 0.620 131 A CB -0.664 18.358 19.000 0.037 0.000 0.819 131 A HN 0.411 nan 8.150 nan 0.000 0.442 132 Y N 0.188 120.441 120.300 -0.078 0.000 2.109 132 Y HA -0.146 4.405 4.550 0.002 0.000 0.285 132 Y C 1.995 177.820 175.900 -0.125 0.000 1.131 132 Y CA 1.430 59.477 58.100 -0.088 0.000 1.121 132 Y CB -0.759 37.645 38.460 -0.094 0.000 0.987 132 Y HN 0.182 nan 8.280 nan 0.000 0.495 133 L N 0.875 121.962 121.223 -0.227 0.000 2.051 133 L HA -0.308 4.034 4.340 0.003 0.000 0.214 133 L C 2.687 179.398 176.870 -0.264 0.000 1.076 133 L CA 2.305 56.905 54.840 -0.399 0.000 0.758 133 L CB -1.495 40.333 42.059 -0.386 0.000 0.890 133 L HN 0.428 nan 8.230 nan 0.000 0.433 134 Q N -0.995 118.705 119.800 -0.166 0.000 2.046 134 Q HA -0.270 4.072 4.340 0.003 0.000 0.200 134 Q C 2.276 178.142 176.000 -0.223 0.000 0.975 134 Q CA 1.858 57.562 55.803 -0.165 0.000 0.836 134 Q CB -0.102 28.580 28.738 -0.094 0.000 0.896 134 Q HN 0.627 nan 8.270 nan 0.000 0.428 135 Q N 0.211 119.919 119.800 -0.154 0.000 2.030 135 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 135 Q C 2.173 178.026 176.000 -0.245 0.000 0.986 135 Q CA 1.756 57.477 55.803 -0.136 0.000 0.843 135 Q CB -0.238 28.516 28.738 0.027 0.000 0.904 135 Q HN 0.505 nan 8.270 nan 0.000 0.420 136 L N 0.153 121.194 121.223 -0.304 0.000 2.013 136 L HA -0.261 4.081 4.340 0.003 0.000 0.212 136 L C 2.849 179.531 176.870 -0.312 0.000 1.073 136 L CA 1.751 56.401 54.840 -0.317 0.000 0.753 136 L CB -0.458 41.349 42.059 -0.420 0.000 0.890 136 L HN 0.270 nan 8.230 nan 0.000 0.432 137 R N -0.580 119.647 120.500 -0.455 0.000 2.091 137 R HA -0.207 4.135 4.340 0.003 0.000 0.238 137 R C 2.332 178.435 176.300 -0.329 0.000 1.136 137 R CA 1.612 57.263 56.100 -0.748 0.000 0.959 137 R CB -0.333 29.344 30.300 -1.038 0.000 0.856 137 R HN 0.519 nan 8.270 nan 0.000 0.437 138 Q N -0.028 119.502 119.800 -0.449 0.000 2.020 138 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 138 Q C 2.069 177.678 176.000 -0.652 0.000 0.982 138 Q CA 1.429 56.820 55.803 -0.686 0.000 0.838 138 Q CB -0.049 27.928 28.738 -1.268 0.000 0.899 138 Q HN 0.157 nan 8.270 nan 0.000 0.423 139 E N 0.250 120.147 120.200 -0.506 0.000 2.031 139 E HA -0.152 4.200 4.350 0.003 0.000 0.193 139 E C 1.903 178.481 176.600 -0.036 0.000 0.994 139 E CA 1.964 58.300 56.400 -0.106 0.000 0.800 139 E CB -0.362 29.344 29.700 0.009 0.000 0.752 139 E HN 0.231 nan 8.360 nan 0.000 0.447 140 T N -0.440 114.081 114.554 -0.055 0.000 2.665 140 T HA -0.165 4.187 4.350 0.003 0.000 0.268 140 T C 1.766 176.457 174.700 -0.016 0.000 1.035 140 T CA 1.606 63.700 62.100 -0.010 0.000 1.151 140 T CB -0.901 68.006 68.868 0.065 0.000 0.862 140 T HN 0.430 nan 8.240 nan 0.000 0.438 141 G N 0.873 109.704 108.800 0.051 0.000 2.432 141 G HA2 -0.124 3.838 3.960 0.003 0.000 0.219 141 G HA3 -0.124 3.838 3.960 0.003 0.000 0.219 141 G C 1.511 176.411 174.900 0.000 0.000 1.135 141 G CA 0.603 45.707 45.100 0.007 0.000 0.767 141 G HN 0.469 nan 8.290 nan 0.000 0.550 142 L N -0.095 121.158 121.223 0.049 0.000 1.973 142 L HA 0.038 4.379 4.340 0.003 0.000 0.208 142 L C 3.158 180.050 176.870 0.037 0.000 1.073 142 L CA 1.151 56.054 54.840 0.105 0.000 0.746 142 L CB -0.274 41.936 42.059 0.251 0.000 0.891 142 L HN 0.107 nan 8.230 nan 0.000 0.433 143 R N -0.174 120.337 120.500 0.018 0.000 2.103 143 R HA -0.228 4.113 4.340 0.003 0.000 0.242 143 R C 2.299 178.535 176.300 -0.107 0.000 1.142 143 R CA 1.761 57.845 56.100 -0.026 0.000 0.960 143 R CB -0.775 29.509 30.300 -0.028 0.000 0.858 143 R HN 0.442 nan 8.270 nan 0.000 0.439 144 L N 0.165 121.280 121.223 -0.181 0.000 2.081 144 L HA -0.287 4.055 4.340 0.003 0.000 0.212 144 L C 2.537 179.222 176.870 -0.308 0.000 1.080 144 L CA 1.188 55.808 54.840 -0.366 0.000 0.754 144 L CB -0.353 41.456 42.059 -0.417 0.000 0.893 144 L HN 0.413 nan 8.230 nan 0.000 0.433 145 C N 0.272 119.511 119.300 -0.103 0.000 2.422 145 C HA -0.169 4.293 4.460 0.003 0.000 0.279 145 C C 2.596 177.666 174.990 0.133 0.000 1.305 145 C CA 1.203 60.272 59.018 0.085 0.000 1.757 145 C CB -0.910 26.899 27.740 0.115 0.000 1.962 145 C HN 0.661 nan 8.230 nan 0.000 0.499 146 E N 0.786 120.999 120.200 0.023 0.000 2.072 146 E HA -0.184 4.168 4.350 0.003 0.000 0.191 146 E C 1.891 178.511 176.600 0.034 0.000 0.985 146 E CA 0.976 57.401 56.400 0.042 0.000 0.801 146 E CB -0.239 29.471 29.700 0.016 0.000 0.750 146 E HN 0.447 nan 8.360 nan 0.000 0.452 147 K N 1.161 121.513 120.400 -0.080 0.000 1.973 147 K HA -0.066 4.256 4.320 0.003 0.000 0.210 147 K C 2.472 178.982 176.600 -0.151 0.000 1.045 147 K CA 1.316 57.554 56.287 -0.082 0.000 0.937 147 K CB -0.947 31.391 32.500 -0.271 0.000 0.721 147 K HN 0.113 nan 8.250 nan 0.000 0.438 148 V N 1.339 120.919 119.914 -0.555 0.000 2.313 148 V HA -0.228 3.894 4.120 0.003 0.000 0.253 148 V C 1.182 177.070 176.094 -0.342 0.000 1.070 148 V CA 1.484 63.453 62.300 -0.552 0.000 1.057 148 V CB -0.619 30.775 31.823 -0.715 0.000 0.653 148 V HN 0.076 nan 8.190 nan 0.000 0.450 149 F N 0.262 120.194 119.950 -0.029 0.000 2.410 149 F HA 0.436 4.964 4.527 0.003 0.000 0.349 149 F C 0.308 176.144 175.800 0.059 0.000 1.117 149 F CA -1.080 56.936 58.000 0.027 0.000 1.104 149 F CB 0.632 39.632 39.000 0.000 0.000 1.122 149 F HN -0.043 nan 8.300 nan 0.000 0.483 150 D N 4.218 124.761 120.400 0.238 0.000 2.362 150 D HA 0.158 4.800 4.640 0.003 0.000 0.242 150 D C -1.914 174.481 176.300 0.158 0.000 1.132 150 D CA -1.647 52.462 54.000 0.181 0.000 0.907 150 D CB 1.161 42.060 40.800 0.165 0.000 1.195 150 D HN 0.208 nan 8.370 nan 0.000 0.429 151 P HA -0.071 nan 4.420 nan 0.000 0.247 151 P C -0.859 176.485 177.300 0.074 0.000 1.215 151 P CA 0.816 63.965 63.100 0.082 0.000 0.752 151 P CB 0.085 31.823 31.700 0.064 0.000 0.927 152 Q N -0.088 119.769 119.800 0.096 0.000 2.523 152 Q HA 0.183 4.524 4.340 0.003 0.000 0.251 152 Q C 0.011 176.078 176.000 0.112 0.000 1.033 152 Q CA -0.382 55.472 55.803 0.086 0.000 0.746 152 Q CB 0.338 29.127 28.738 0.086 0.000 1.189 152 Q HN 0.287 nan 8.270 nan 0.000 0.508 153 N N 1.379 120.129 118.700 0.082 0.000 2.148 153 N HA -0.177 4.565 4.740 0.003 0.000 0.212 153 N C 0.300 175.883 175.510 0.122 0.000 1.340 153 N CA 0.544 53.639 53.050 0.076 0.000 0.882 153 N CB 0.369 38.852 38.487 -0.008 0.000 1.085 153 N HN 0.572 nan 8.380 nan 0.000 0.437 154 D N -0.355 120.122 120.400 0.129 0.000 2.955 154 D HA -0.197 4.445 4.640 0.003 0.000 0.226 154 D C -1.159 175.255 176.300 0.191 0.000 1.178 154 D CA 1.407 55.498 54.000 0.152 0.000 0.808 154 D CB -0.932 39.916 40.800 0.080 0.000 1.099 154 D HN 0.462 nan 8.370 nan 0.000 0.421 155 K N 0.153 120.718 120.400 0.274 0.000 2.752 155 K HA 0.347 4.669 4.320 0.003 0.000 0.199 155 K C -2.724 173.952 176.600 0.126 0.000 1.069 155 K CA -1.629 54.766 56.287 0.180 0.000 1.033 155 K CB 1.850 34.438 32.500 0.147 0.000 1.229 155 K HN 0.019 nan 8.250 nan 0.000 0.572 156 P HA -0.041 nan 4.420 nan 0.000 0.269 156 P C -0.090 177.159 177.300 -0.086 0.000 1.263 156 P CA 0.054 62.969 63.100 -0.308 0.000 0.813 156 P CB 0.695 32.232 31.700 -0.272 0.000 0.868 157 S N 3.922 119.620 115.700 -0.002 0.000 2.811 157 S HA -0.099 4.373 4.470 0.003 0.000 0.325 157 S C 1.501 176.196 174.600 0.158 0.000 1.224 157 S CA -0.125 58.185 58.200 0.182 0.000 1.125 157 S CB -0.113 63.305 63.200 0.364 0.000 0.867 157 S HN 0.420 nan 8.310 nan 0.000 0.512 158 K N 3.885 124.296 120.400 0.017 0.000 2.362 158 K HA -0.146 4.176 4.320 0.003 0.000 0.202 158 K C 0.733 177.236 176.600 -0.163 0.000 1.045 158 K CA 1.495 57.700 56.287 -0.137 0.000 0.936 158 K CB -0.255 32.057 32.500 -0.313 0.000 0.747 158 K HN 0.735 nan 8.250 nan 0.000 0.467 159 W N -0.706 120.657 121.300 0.105 0.000 3.077 159 W HA 0.138 4.799 4.660 0.003 0.000 0.245 159 W C 0.738 177.274 176.519 0.029 0.000 1.316 159 W CA -0.437 56.946 57.345 0.063 0.000 1.537 159 W CB -0.073 29.375 29.460 -0.021 0.000 1.131 159 W HN 0.153 nan 8.180 nan 0.000 0.695 160 W N -2.170 119.296 121.300 0.276 0.000 3.520 160 W HA -0.007 4.655 4.660 0.002 0.000 0.223 160 W C 2.257 178.893 176.519 0.195 0.000 1.110 160 W CA 0.634 58.078 57.345 0.165 0.000 1.552 160 W CB -0.397 29.040 29.460 -0.039 0.000 0.775 160 W HN -0.446 nan 8.180 nan 0.000 0.794 161 T N 0.472 115.215 114.554 0.315 0.000 2.759 161 T HA -0.295 4.057 4.350 0.003 0.000 0.269 161 T C 1.621 176.421 174.700 0.167 0.000 1.042 161 T CA 1.733 63.930 62.100 0.162 0.000 1.140 161 T CB -1.052 67.844 68.868 0.046 0.000 0.864 161 T HN 0.405 nan 8.240 nan 0.000 0.455 162 C N 0.645 120.036 119.300 0.151 0.000 2.430 162 C HA 0.059 4.520 4.460 0.003 0.000 0.288 162 C C 2.001 176.977 174.990 -0.023 0.000 1.448 162 C CA -0.342 58.676 59.018 -0.000 0.000 1.784 162 C CB -2.237 25.408 27.740 -0.158 0.000 1.776 162 C HN 0.378 nan 8.230 nan 0.000 0.547 163 F N 0.240 120.242 119.950 0.086 0.000 2.776 163 F HA 0.183 4.711 4.527 0.003 0.000 0.300 163 F C 2.386 178.246 175.800 0.100 0.000 1.116 163 F CA 0.429 58.489 58.000 0.100 0.000 1.375 163 F CB -0.821 38.319 39.000 0.233 0.000 1.109 163 F HN 0.118 nan 8.300 nan 0.000 0.585 164 V N 0.835 120.895 119.914 0.244 0.000 2.363 164 V HA -0.378 3.744 4.120 0.003 0.000 0.254 164 V C 2.138 178.294 176.094 0.103 0.000 1.074 164 V CA 2.273 64.658 62.300 0.142 0.000 1.069 164 V CB -0.236 31.635 31.823 0.080 0.000 0.659 164 V HN 0.295 nan 8.190 nan 0.000 0.455 165 K N -1.052 119.394 120.400 0.077 0.000 2.393 165 K HA 0.114 4.436 4.320 0.003 0.000 0.193 165 K C 0.568 177.201 176.600 0.056 0.000 1.026 165 K CA -0.210 56.107 56.287 0.051 0.000 1.064 165 K CB 0.202 32.717 32.500 0.025 0.000 0.833 165 K HN 0.304 nan 8.250 nan 0.000 0.521 166 R N 1.399 121.945 120.500 0.076 0.000 2.490 166 R HA 0.160 4.502 4.340 0.003 0.000 0.280 166 R C -0.340 176.004 176.300 0.074 0.000 1.077 166 R CA 0.197 56.330 56.100 0.054 0.000 1.065 166 R CB 0.708 31.001 30.300 -0.012 0.000 1.003 166 R HN 0.167 nan 8.270 nan 0.000 0.470 167 Q N 2.396 122.233 119.800 0.061 0.000 2.347 167 Q HA 0.204 4.546 4.340 0.003 0.000 0.265 167 Q C -0.864 175.194 176.000 0.097 0.000 1.024 167 Q CA -0.692 55.155 55.803 0.074 0.000 0.731 167 Q CB 1.621 30.383 28.738 0.040 0.000 1.245 167 Q HN 0.353 nan 8.270 nan 0.000 0.472 168 F N 3.952 123.876 119.950 -0.043 0.000 2.623 168 F HA -0.110 4.418 4.527 0.002 0.000 0.383 168 F C 1.061 176.855 175.800 -0.011 0.000 1.077 168 F CA 1.003 58.980 58.000 -0.038 0.000 1.268 168 F CB 0.208 39.166 39.000 -0.070 0.000 1.053 168 F HN 0.782 nan 8.300 nan 0.000 0.571 169 M N 4.174 123.454 119.600 -0.533 0.000 2.545 169 M HA -0.427 4.055 4.480 0.003 0.000 0.192 169 M C 0.441 176.638 176.300 -0.173 0.000 0.512 169 M CA 1.036 56.094 55.300 -0.404 0.000 0.508 169 M CB -1.925 30.348 32.600 -0.544 0.000 1.844 169 M HN 0.735 nan 8.290 nan 0.000 0.756 170 N N 0.559 119.204 118.700 -0.092 0.000 2.714 170 N HA -0.136 4.605 4.740 0.003 0.000 0.252 170 N C -0.530 174.948 175.510 -0.054 0.000 1.014 170 N CA 1.337 54.359 53.050 -0.046 0.000 0.735 170 N CB -0.219 38.245 38.487 -0.040 0.000 0.924 170 N HN 0.536 nan 8.380 nan 0.000 0.540 171 K N -0.366 120.000 120.400 -0.056 0.000 2.444 171 K HA 0.661 4.983 4.320 0.003 0.000 0.252 171 K C -0.134 176.434 176.600 -0.053 0.000 0.993 171 K CA -0.572 55.670 56.287 -0.075 0.000 0.847 171 K CB 2.415 34.840 32.500 -0.125 0.000 1.340 171 K HN 0.084 nan 8.250 nan 0.000 0.446 172 S N 0.566 116.220 115.700 -0.077 0.000 2.533 172 S HA 0.365 4.837 4.470 0.003 0.000 0.271 172 S C 0.192 174.748 174.600 -0.073 0.000 1.143 172 S CA -0.651 57.517 58.200 -0.053 0.000 0.891 172 S CB 0.795 63.989 63.200 -0.009 0.000 1.105 172 S HN 0.550 nan 8.310 nan 0.000 0.468 173 L N 2.862 124.048 121.223 -0.061 0.000 2.552 173 L HA 0.195 4.537 4.340 0.003 0.000 0.227 173 L C 1.092 178.077 176.870 0.192 0.000 1.146 173 L CA 0.439 55.279 54.840 0.000 0.000 0.858 173 L CB 0.018 41.994 42.059 -0.138 0.000 0.969 173 L HN 0.575 nan 8.230 nan 0.000 0.451 174 S N -0.342 115.442 115.700 0.140 0.000 2.651 174 S HA 0.495 4.966 4.470 0.003 0.000 0.246 174 S C 0.367 175.007 174.600 0.066 0.000 1.039 174 S CA -0.015 58.270 58.200 0.141 0.000 1.013 174 S CB 0.894 64.184 63.200 0.150 0.000 0.861 174 S HN 0.470 nan 8.310 nan 0.000 0.485 175 G N 0.000 108.824 108.800 0.040 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 175 G CA 0.000 45.110 45.100 0.017 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925