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 2fm8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQHLDIAELV RSALEVSGCD PSLIGGIDSH STIVLDLFAL PSICISVKDD DATA SEQUENCE DVWIWAQLGA DSMVVLQQRA YEILMTIMEG CHFARGGQLL LGEQNGELTL DATA SEQUENCE KALVHPDFLS DGEKFSTALN GFYNYLEVFS RSLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Q N -1.950 117.868 119.800 0.031 0.000 1.917 2 Q HA 0.297 4.637 4.340 0.001 0.000 0.188 2 Q C 0.869 176.903 176.000 0.056 0.000 0.674 2 Q CA 0.317 56.138 55.803 0.030 0.000 0.789 2 Q CB 0.205 28.963 28.738 0.033 0.000 1.231 2 Q HN 0.543 nan 8.270 nan 0.000 0.408 3 H N 0.016 119.075 119.070 -0.018 0.000 2.517 3 H HA 0.262 4.818 4.556 0.001 0.000 0.282 3 H C -0.399 174.922 175.328 -0.012 0.000 1.023 3 H CA -0.184 55.856 56.048 -0.014 0.000 1.169 3 H CB 0.454 30.209 29.762 -0.010 0.000 1.454 3 H HN 0.082 nan 8.280 nan 0.000 0.556 4 L N 2.355 123.596 121.223 0.030 0.000 2.410 4 L HA 0.085 4.426 4.340 0.001 0.000 0.273 4 L C -0.218 176.639 176.870 -0.021 0.000 1.144 4 L CA 0.227 55.071 54.840 0.006 0.000 0.863 4 L CB 0.645 42.695 42.059 -0.015 0.000 1.140 4 L HN 0.029 nan 8.230 nan 0.000 0.463 5 D N 4.553 124.943 120.400 -0.015 0.000 2.454 5 D HA 0.068 4.709 4.640 0.001 0.000 0.225 5 D C 0.919 177.200 176.300 -0.031 0.000 1.081 5 D CA -0.297 53.701 54.000 -0.004 0.000 0.864 5 D CB 0.924 41.721 40.800 -0.004 0.000 1.040 5 D HN 0.604 nan 8.370 nan 0.000 0.517 6 I N 4.364 124.922 120.570 -0.020 0.000 2.252 6 I HA -0.126 4.044 4.170 0.001 0.000 0.245 6 I C 2.048 178.129 176.117 -0.060 0.000 1.102 6 I CA 1.428 62.683 61.300 -0.075 0.000 1.385 6 I CB -0.182 37.801 38.000 -0.028 0.000 1.064 6 I HN 0.466 nan 8.210 nan 0.000 0.414 7 A N -0.058 122.742 122.820 -0.034 0.000 1.908 7 A HA -0.214 4.106 4.320 0.001 0.000 0.218 7 A C 2.184 179.755 177.584 -0.022 0.000 1.181 7 A CA 1.910 53.926 52.037 -0.034 0.000 0.627 7 A CB -0.667 18.293 19.000 -0.066 0.000 0.818 7 A HN 0.466 nan 8.150 nan 0.000 0.445 8 E N -0.727 119.458 120.200 -0.025 0.000 2.152 8 E HA -0.088 4.263 4.350 0.001 0.000 0.192 8 E C 1.923 178.518 176.600 -0.009 0.000 0.983 8 E CA 0.633 57.026 56.400 -0.011 0.000 0.818 8 E CB -0.465 29.233 29.700 -0.004 0.000 0.758 8 E HN 0.480 nan 8.360 nan 0.000 0.467 9 L N 0.377 121.570 121.223 -0.050 0.000 2.017 9 L HA -0.148 4.192 4.340 0.001 0.000 0.208 9 L C 2.313 179.211 176.870 0.048 0.000 1.073 9 L CA 1.254 56.046 54.840 -0.080 0.000 0.745 9 L CB -0.593 41.275 42.059 -0.319 0.000 0.894 9 L HN -0.071 nan 8.230 nan 0.000 0.432 10 V N -0.271 119.679 119.914 0.060 0.000 2.295 10 V HA -0.308 3.813 4.120 0.001 0.000 0.246 10 V C 2.744 178.908 176.094 0.117 0.000 1.049 10 V CA 2.095 64.509 62.300 0.190 0.000 1.024 10 V CB -0.687 31.218 31.823 0.137 0.000 0.648 10 V HN 0.514 nan 8.190 nan 0.000 0.447 11 R N -0.204 120.331 120.500 0.059 0.000 2.091 11 R HA -0.190 4.151 4.340 0.001 0.000 0.238 11 R C 2.595 178.922 176.300 0.044 0.000 1.136 11 R CA 1.997 58.120 56.100 0.037 0.000 0.959 11 R CB -0.461 29.849 30.300 0.017 0.000 0.856 11 R HN 0.463 nan 8.270 nan 0.000 0.437 12 S N -0.409 115.323 115.700 0.054 0.000 2.368 12 S HA -0.081 4.389 4.470 0.001 0.000 0.224 12 S C 1.944 176.586 174.600 0.071 0.000 1.029 12 S CA 1.100 59.333 58.200 0.054 0.000 0.988 12 S CB -0.221 63.011 63.200 0.053 0.000 0.838 12 S HN 0.548 nan 8.310 nan 0.000 0.462 13 A N 1.336 124.229 122.820 0.121 0.000 1.933 13 A HA 0.021 4.341 4.320 0.001 0.000 0.218 13 A C 2.154 179.762 177.584 0.041 0.000 1.175 13 A CA 1.409 53.513 52.037 0.112 0.000 0.628 13 A CB -0.743 18.377 19.000 0.199 0.000 0.814 13 A HN 0.579 nan 8.150 nan 0.000 0.444 14 L N -1.102 120.144 121.223 0.039 0.000 2.156 14 L HA -0.141 4.200 4.340 0.001 0.000 0.208 14 L C 2.587 179.455 176.870 -0.003 0.000 1.095 14 L CA 1.513 56.355 54.840 0.004 0.000 0.770 14 L CB -0.426 41.638 42.059 0.008 0.000 0.914 14 L HN 0.580 nan 8.230 nan 0.000 0.439 15 E N 0.347 120.552 120.200 0.010 0.000 2.047 15 E HA -0.188 4.163 4.350 0.001 0.000 0.191 15 E C 2.259 178.859 176.600 0.000 0.000 0.987 15 E CA 1.363 57.766 56.400 0.004 0.000 0.799 15 E CB 0.127 29.833 29.700 0.010 0.000 0.752 15 E HN 0.202 nan 8.360 nan 0.000 0.449 16 V N 0.877 120.796 119.914 0.008 0.000 2.380 16 V HA -0.281 3.839 4.120 0.001 0.000 0.251 16 V C 2.271 178.358 176.094 -0.012 0.000 1.063 16 V CA 2.070 64.373 62.300 0.004 0.000 1.055 16 V CB -0.439 31.394 31.823 0.017 0.000 0.657 16 V HN 0.250 nan 8.190 nan 0.000 0.455 17 S N -0.685 115.001 115.700 -0.023 0.000 2.481 17 S HA 0.168 4.638 4.470 0.001 0.000 0.231 17 S C 1.545 176.116 174.600 -0.049 0.000 0.996 17 S CA 0.883 59.055 58.200 -0.047 0.000 0.942 17 S CB 0.186 63.344 63.200 -0.070 0.000 0.768 17 S HN 1.021 nan 8.310 nan 0.000 0.520 18 G N 0.574 109.352 108.800 -0.035 0.000 2.142 18 G HA2 -0.243 3.718 3.960 0.001 0.000 0.225 18 G HA3 -0.243 3.718 3.960 0.001 0.000 0.225 18 G C 0.140 175.018 174.900 -0.037 0.000 1.015 18 G CA -0.230 44.850 45.100 -0.034 0.000 0.716 18 G HN 0.499 nan 8.290 nan 0.000 0.508 19 C N 0.718 119.996 119.300 -0.036 0.000 2.676 19 C HA 0.399 4.860 4.460 0.001 0.000 0.416 19 C C 1.057 176.034 174.990 -0.023 0.000 1.299 19 C CA -0.210 58.788 59.018 -0.034 0.000 2.048 19 C CB 0.877 28.600 27.740 -0.029 0.000 2.713 19 C HN 0.594 nan 8.230 nan 0.000 0.624 20 D N 3.930 124.317 120.400 -0.021 0.000 2.349 20 D HA 0.057 4.698 4.640 0.001 0.000 0.266 20 D C -0.851 175.444 176.300 -0.009 0.000 1.293 20 D CA -1.525 52.467 54.000 -0.014 0.000 0.926 20 D CB 0.704 41.497 40.800 -0.012 0.000 1.090 20 D HN 0.357 nan 8.370 nan 0.000 0.502 21 P HA -0.151 nan 4.420 nan 0.000 0.225 21 P C 1.192 178.490 177.300 -0.003 0.000 1.148 21 P CA 0.629 63.726 63.100 -0.004 0.000 0.779 21 P CB 0.081 31.779 31.700 -0.003 0.000 0.780 22 S N -0.262 115.436 115.700 -0.003 0.000 2.447 22 S HA -0.067 4.403 4.470 0.001 0.000 0.233 22 S C 1.931 176.531 174.600 -0.001 0.000 1.006 22 S CA 0.530 58.729 58.200 -0.002 0.000 0.957 22 S CB -1.423 61.776 63.200 -0.001 0.000 0.773 22 S HN 0.120 nan 8.310 nan 0.000 0.507 23 L N 0.519 121.741 121.223 -0.000 0.000 2.376 23 L HA 0.279 4.619 4.340 0.001 0.000 0.219 23 L C 0.534 177.404 176.870 0.001 0.000 1.133 23 L CA 0.373 55.215 54.840 0.002 0.000 0.816 23 L CB -0.455 41.606 42.059 0.004 0.000 0.933 23 L HN 0.318 nan 8.230 nan 0.000 0.449 24 I N 0.651 121.220 120.570 -0.001 0.000 2.363 24 I HA 0.106 4.277 4.170 0.001 0.000 0.292 24 I C 1.190 177.304 176.117 -0.006 0.000 1.075 24 I CA -0.276 61.022 61.300 -0.003 0.000 1.333 24 I CB 0.722 38.720 38.000 -0.002 0.000 1.415 24 I HN -0.038 nan 8.210 nan 0.000 0.502 25 G N 4.294 113.090 108.800 -0.007 0.000 2.546 25 G HA2 0.376 4.336 3.960 0.001 0.000 0.239 25 G HA3 0.376 4.336 3.960 0.001 0.000 0.239 25 G C 0.326 175.217 174.900 -0.015 0.000 1.476 25 G CA -0.533 44.561 45.100 -0.009 0.000 1.064 25 G HN 0.691 nan 8.290 nan 0.000 0.561 26 G N 0.184 108.974 108.800 -0.017 0.000 2.389 26 G HA2 0.461 4.421 3.960 0.001 0.000 0.287 26 G HA3 0.461 4.421 3.960 0.001 0.000 0.287 26 G C -0.070 174.810 174.900 -0.033 0.000 1.126 26 G CA -0.096 44.989 45.100 -0.025 0.000 1.073 26 G HN 0.851 nan 8.290 nan 0.000 0.429 27 I N 0.763 121.307 120.570 -0.042 0.000 2.533 27 I HA 0.765 4.936 4.170 0.001 0.000 0.290 27 I C -0.372 175.688 176.117 -0.095 0.000 1.056 27 I CA -1.087 60.178 61.300 -0.058 0.000 1.057 27 I CB 2.877 40.853 38.000 -0.040 0.000 1.240 27 I HN 0.464 nan 8.210 nan 0.000 0.423 28 D N 1.838 122.144 120.400 -0.157 0.000 4.432 28 D HA -0.161 4.480 4.640 0.001 0.000 0.104 28 D C 0.374 176.443 176.300 -0.387 0.000 0.397 28 D CA 0.271 54.109 54.000 -0.270 0.000 0.577 28 D CB -1.332 39.369 40.800 -0.165 0.000 1.641 28 D HN 0.434 nan 8.370 nan 0.000 0.021 29 S N -0.394 115.164 115.700 -0.237 0.000 2.593 29 S HA 0.085 4.555 4.470 0.001 0.000 0.217 29 S C -0.014 174.546 174.600 -0.067 0.000 0.966 29 S CA 0.321 58.440 58.200 -0.135 0.000 0.914 29 S CB -0.739 62.436 63.200 -0.042 0.000 0.776 29 S HN 0.512 nan 8.310 nan 0.000 0.523 30 H N 0.817 119.890 119.070 0.006 0.000 2.741 30 H HA -0.137 4.419 4.556 0.001 0.000 0.305 30 H C 0.247 175.590 175.328 0.026 0.000 1.169 30 H CA 0.466 56.521 56.048 0.012 0.000 1.144 30 H CB -2.199 27.566 29.762 0.005 0.000 1.397 30 H HN 0.281 nan 8.280 nan 0.000 0.409 31 S N -1.103 114.647 115.700 0.084 0.000 2.718 31 S HA 0.443 4.914 4.470 0.001 0.000 0.292 31 S C 0.676 175.326 174.600 0.084 0.000 1.125 31 S CA -0.853 57.396 58.200 0.082 0.000 1.013 31 S CB 1.221 64.452 63.200 0.052 0.000 1.192 31 S HN 0.269 nan 8.310 nan 0.000 0.535 32 T N 1.886 116.497 114.554 0.097 0.000 2.888 32 T HA 0.243 4.593 4.350 0.001 0.000 0.301 32 T C 0.170 174.877 174.700 0.012 0.000 1.001 32 T CA 0.235 62.387 62.100 0.086 0.000 1.147 32 T CB -0.446 68.496 68.868 0.123 0.000 0.931 32 T HN 0.291 nan 8.240 nan 0.000 0.541 33 I N 3.319 123.884 120.570 -0.009 0.000 2.428 33 I HA 0.306 4.477 4.170 0.001 0.000 0.289 33 I C -0.138 175.924 176.117 -0.092 0.000 1.019 33 I CA -0.584 60.696 61.300 -0.033 0.000 1.351 33 I CB 1.101 39.097 38.000 -0.007 0.000 1.412 33 I HN 0.254 nan 8.210 nan 0.000 0.513 34 V N 7.406 127.272 119.914 -0.080 0.000 2.487 34 V HA 0.367 4.487 4.120 0.001 0.000 0.298 34 V C -0.113 175.943 176.094 -0.064 0.000 1.028 34 V CA -0.627 61.609 62.300 -0.107 0.000 0.860 34 V CB 1.778 33.546 31.823 -0.092 0.000 0.991 34 V HN 0.446 nan 8.190 nan 0.000 0.427 35 L N 4.404 125.589 121.223 -0.064 0.000 2.264 35 L HA 0.515 4.855 4.340 0.001 0.000 0.287 35 L C -0.275 176.597 176.870 0.003 0.000 1.039 35 L CA -0.488 54.342 54.840 -0.018 0.000 0.829 35 L CB 0.778 42.836 42.059 -0.002 0.000 1.211 35 L HN 0.540 nan 8.230 nan 0.000 0.427 36 D N 4.434 124.841 120.400 0.012 0.000 2.304 36 D HA 0.572 5.212 4.640 0.001 0.000 0.247 36 D C -0.150 176.191 176.300 0.069 0.000 1.089 36 D CA 0.076 54.093 54.000 0.029 0.000 0.910 36 D CB 2.383 43.195 40.800 0.019 0.000 1.199 36 D HN 0.289 nan 8.370 nan 0.000 0.426 37 L N 1.185 122.463 121.223 0.093 0.000 2.371 37 L HA 0.266 4.606 4.340 0.001 0.000 0.262 37 L C 0.990 177.961 176.870 0.168 0.000 1.006 37 L CA -1.014 53.924 54.840 0.164 0.000 0.818 37 L CB 1.839 44.026 42.059 0.213 0.000 1.354 37 L HN 0.279 nan 8.230 nan 0.000 0.415 38 F N 2.105 122.099 119.950 0.073 0.000 2.065 38 F HA -0.213 4.314 4.527 0.001 0.000 0.298 38 F C 1.492 177.318 175.800 0.044 0.000 1.112 38 F CA 2.339 60.371 58.000 0.053 0.000 1.212 38 F CB 0.284 39.318 39.000 0.058 0.000 0.975 38 F HN 0.472 nan 8.300 nan 0.000 0.476 39 A N -0.492 122.387 122.820 0.099 0.000 2.630 39 A HA 0.460 4.780 4.320 0.001 0.000 0.287 39 A C -0.382 177.213 177.584 0.019 0.000 1.040 39 A CA -0.405 51.611 52.037 -0.036 0.000 0.971 39 A CB -0.281 18.745 19.000 0.044 0.000 1.241 39 A HN 0.230 nan 8.150 nan 0.000 0.558 40 L N 0.018 121.268 121.223 0.044 0.000 2.333 40 L HA 0.515 4.855 4.340 0.001 0.000 0.263 40 L C -2.578 174.307 176.870 0.026 0.000 1.014 40 L CA -2.570 52.283 54.840 0.022 0.000 0.820 40 L CB 2.070 44.126 42.059 -0.004 0.000 1.352 40 L HN -0.044 nan 8.230 nan 0.000 0.421 41 P HA 0.057 nan 4.420 nan 0.000 0.267 41 P C -0.775 176.548 177.300 0.037 0.000 1.200 41 P CA -0.103 63.014 63.100 0.028 0.000 0.772 41 P CB 0.443 32.168 31.700 0.041 0.000 0.855 42 S N 1.625 117.332 115.700 0.013 0.000 2.560 42 S HA 0.132 4.603 4.470 0.001 0.000 0.284 42 S C 0.588 175.159 174.600 -0.048 0.000 1.327 42 S CA -0.140 58.054 58.200 -0.010 0.000 1.055 42 S CB -0.218 62.958 63.200 -0.040 0.000 0.868 42 S HN 0.250 nan 8.310 nan 0.000 0.506 43 I N 2.364 122.903 120.570 -0.052 0.000 2.331 43 I HA 0.230 4.400 4.170 0.001 0.000 0.292 43 I C -0.303 175.620 176.117 -0.322 0.000 0.998 43 I CA -0.426 60.789 61.300 -0.141 0.000 1.267 43 I CB 0.669 38.649 38.000 -0.034 0.000 1.386 43 I HN 0.517 nan 8.210 nan 0.000 0.476 44 C N 7.188 126.105 119.300 -0.638 0.000 2.355 44 C HA 0.635 5.095 4.460 0.001 0.000 0.332 44 C C 0.112 174.698 174.990 -0.674 0.000 1.255 44 C CA -0.643 57.850 59.018 -0.875 0.000 1.792 44 C CB 0.379 27.038 27.740 -1.802 0.000 2.300 44 C HN 0.532 nan 8.230 nan 0.000 0.515 45 I N 2.400 122.780 120.570 -0.316 0.000 2.436 45 I HA 0.562 4.733 4.170 0.001 0.000 0.289 45 I C 0.010 176.219 176.117 0.153 0.000 1.010 45 I CA 0.306 61.608 61.300 0.003 0.000 1.098 45 I CB 1.573 39.627 38.000 0.090 0.000 1.266 45 I HN 0.607 nan 8.210 nan 0.000 0.434 46 S N 4.016 119.944 115.700 0.379 0.000 2.556 46 S HA 0.672 5.142 4.470 0.001 0.000 0.271 46 S C -1.122 173.680 174.600 0.336 0.000 1.135 46 S CA -0.522 57.900 58.200 0.370 0.000 0.858 46 S CB 1.955 65.459 63.200 0.506 0.000 1.114 46 S HN 0.250 nan 8.310 nan 0.000 0.468 47 V N 3.744 123.796 119.914 0.229 0.000 2.394 47 V HA 0.553 4.673 4.120 0.001 0.000 0.282 47 V C -0.033 176.168 176.094 0.179 0.000 1.031 47 V CA -0.438 61.974 62.300 0.186 0.000 0.881 47 V CB 1.210 33.098 31.823 0.108 0.000 0.982 47 V HN 0.755 nan 8.190 nan 0.000 0.451 48 K N 3.243 123.774 120.400 0.218 0.000 2.616 48 K HA 0.289 4.609 4.320 0.001 0.000 0.241 48 K C -0.733 175.953 176.600 0.143 0.000 0.961 48 K CA -0.563 55.826 56.287 0.169 0.000 0.942 48 K CB 0.623 33.238 32.500 0.192 0.000 1.153 48 K HN 0.700 nan 8.250 nan 0.000 0.452 49 D N 4.229 124.675 120.400 0.078 0.000 2.886 49 D HA -0.200 4.440 4.640 0.001 0.000 0.221 49 D C -0.586 175.745 176.300 0.051 0.000 1.227 49 D CA 1.549 55.579 54.000 0.051 0.000 0.746 49 D CB -0.573 40.252 40.800 0.042 0.000 0.935 49 D HN 0.856 nan 8.370 nan 0.000 0.399 50 D N -0.683 119.741 120.400 0.039 0.000 3.077 50 D HA -0.192 4.449 4.640 0.001 0.000 0.217 50 D C -0.369 175.939 176.300 0.014 0.000 1.162 50 D CA 1.175 55.187 54.000 0.020 0.000 0.943 50 D CB -0.493 40.310 40.800 0.006 0.000 1.122 50 D HN 0.494 nan 8.370 nan 0.000 0.413 51 D N 0.187 120.615 120.400 0.047 0.000 2.217 51 D HA 0.371 5.012 4.640 0.001 0.000 0.243 51 D C 0.326 176.640 176.300 0.024 0.000 1.054 51 D CA -0.429 53.559 54.000 -0.019 0.000 0.838 51 D CB 2.174 42.971 40.800 -0.003 0.000 1.162 51 D HN -0.195 nan 8.370 nan 0.000 0.472 52 V N 2.797 122.679 119.914 -0.053 0.000 2.406 52 V HA 0.248 4.368 4.120 0.001 0.000 0.272 52 V C -0.528 175.567 176.094 0.002 0.000 1.043 52 V CA -0.577 61.754 62.300 0.051 0.000 0.915 52 V CB 0.560 32.416 31.823 0.054 0.000 0.988 52 V HN 0.416 nan 8.190 nan 0.000 0.466 53 W N 5.018 126.425 121.300 0.178 0.000 2.573 53 W HA 0.731 5.392 4.660 0.001 0.000 0.326 53 W C -0.315 176.374 176.519 0.283 0.000 1.049 53 W CA -0.460 57.016 57.345 0.219 0.000 1.220 53 W CB 1.426 30.994 29.460 0.180 0.000 1.373 53 W HN 0.348 nan 8.180 nan 0.000 0.507 54 I N 3.464 124.275 120.570 0.402 0.000 2.404 54 I HA 0.524 4.694 4.170 0.001 0.000 0.293 54 I C -0.704 175.437 176.117 0.040 0.000 0.992 54 I CA -0.723 60.582 61.300 0.007 0.000 1.149 54 I CB 0.835 38.592 38.000 -0.404 0.000 1.315 54 I HN 0.582 nan 8.210 nan 0.000 0.446 55 W N 5.619 126.748 121.300 -0.284 0.000 3.025 55 W HA 0.880 5.540 4.660 0.000 0.000 0.343 55 W C -2.017 174.542 176.519 0.068 0.000 1.246 55 W CA -1.043 56.289 57.345 -0.023 0.000 1.178 55 W CB 1.155 30.655 29.460 0.067 0.000 1.463 55 W HN 0.576 nan 8.180 nan 0.000 0.578 56 A N 1.554 124.592 122.820 0.363 0.000 2.517 56 A HA 0.534 4.854 4.320 0.001 0.000 0.297 56 A C -1.184 176.556 177.584 0.260 0.000 1.050 56 A CA -0.927 51.223 52.037 0.188 0.000 0.694 56 A CB 1.622 20.784 19.000 0.270 0.000 1.277 56 A HN 0.716 nan 8.150 nan 0.000 0.400 57 Q N 1.027 120.941 119.800 0.190 0.000 2.352 57 Q HA 0.366 4.707 4.340 0.001 0.000 0.260 57 Q C 0.108 176.167 176.000 0.099 0.000 0.976 57 Q CA -0.000 55.893 55.803 0.150 0.000 0.881 57 Q CB 1.012 29.824 28.738 0.125 0.000 1.235 57 Q HN 0.696 nan 8.270 nan 0.000 0.419 58 L N 1.291 122.564 121.223 0.083 0.000 2.667 58 L HA 0.332 4.672 4.340 0.001 0.000 0.232 58 L C 0.565 177.467 176.870 0.052 0.000 1.138 58 L CA -0.108 54.773 54.840 0.068 0.000 0.921 58 L CB 0.132 42.235 42.059 0.075 0.000 1.180 58 L HN 0.881 nan 8.230 nan 0.000 0.487 59 G N -1.245 107.583 108.800 0.046 0.000 2.465 59 G HA2 0.065 4.025 3.960 0.001 0.000 0.681 59 G HA3 0.065 4.025 3.960 0.001 0.000 0.681 59 G C 0.357 175.275 174.900 0.030 0.000 1.340 59 G CA -0.430 44.690 45.100 0.033 0.000 0.884 59 G HN -0.050 nan 8.290 nan 0.000 0.650 60 A N -0.109 122.725 122.820 0.022 0.000 1.978 60 A HA 0.050 4.370 4.320 0.001 0.000 0.220 60 A C 1.683 179.278 177.584 0.019 0.000 1.170 60 A CA 2.559 54.608 52.037 0.019 0.000 0.636 60 A CB -0.153 18.855 19.000 0.013 0.000 0.810 60 A HN 0.629 nan 8.150 nan 0.000 0.448 61 D N -0.912 119.499 120.400 0.019 0.000 2.363 61 D HA 0.061 4.702 4.640 0.001 0.000 0.214 61 D C 1.952 178.266 176.300 0.024 0.000 1.093 61 D CA 0.829 54.840 54.000 0.019 0.000 0.837 61 D CB 0.130 40.939 40.800 0.015 0.000 0.948 61 D HN 0.564 nan 8.370 nan 0.000 0.507 62 S N 0.099 115.817 115.700 0.030 0.000 2.383 62 S HA -0.174 4.296 4.470 0.001 0.000 0.229 62 S C 1.915 176.537 174.600 0.037 0.000 1.030 62 S CA 0.717 58.940 58.200 0.038 0.000 1.002 62 S CB -0.123 63.106 63.200 0.048 0.000 0.829 62 S HN 0.086 nan 8.310 nan 0.000 0.467 63 M N 1.218 120.837 119.600 0.031 0.000 2.175 63 M HA 0.062 4.542 4.480 0.001 0.000 0.264 63 M C 2.353 178.668 176.300 0.025 0.000 1.063 63 M CA 0.879 56.196 55.300 0.028 0.000 1.119 63 M CB -1.425 31.188 32.600 0.021 0.000 1.377 63 M HN 0.272 nan 8.290 nan 0.000 0.415 64 V N -0.241 119.685 119.914 0.021 0.000 2.307 64 V HA -0.191 3.929 4.120 0.001 0.000 0.245 64 V C 2.568 178.675 176.094 0.021 0.000 1.045 64 V CA 1.325 63.636 62.300 0.019 0.000 1.024 64 V CB -0.625 31.207 31.823 0.015 0.000 0.651 64 V HN 0.199 nan 8.190 nan 0.000 0.449 65 V N -0.237 119.691 119.914 0.023 0.000 2.490 65 V HA -0.225 3.895 4.120 0.001 0.000 0.250 65 V C 2.384 178.496 176.094 0.030 0.000 1.061 65 V CA 1.694 64.008 62.300 0.024 0.000 1.064 65 V CB -0.635 31.202 31.823 0.024 0.000 0.670 65 V HN 0.501 nan 8.190 nan 0.000 0.461 66 L N 0.377 121.621 121.223 0.036 0.000 2.129 66 L HA -0.255 4.085 4.340 0.001 0.000 0.212 66 L C 2.467 179.360 176.870 0.038 0.000 1.087 66 L CA 1.906 56.772 54.840 0.042 0.000 0.757 66 L CB -0.697 41.390 42.059 0.047 0.000 0.896 66 L HN 0.410 nan 8.230 nan 0.000 0.434 67 Q N -1.267 118.551 119.800 0.030 0.000 2.234 67 Q HA -0.250 4.091 4.340 0.001 0.000 0.206 67 Q C 1.988 178.004 176.000 0.027 0.000 0.980 67 Q CA 1.863 57.681 55.803 0.026 0.000 0.869 67 Q CB -0.158 28.591 28.738 0.019 0.000 0.912 67 Q HN 0.679 nan 8.270 nan 0.000 0.436 68 Q N -0.835 118.982 119.800 0.028 0.000 2.378 68 Q HA 0.112 4.453 4.340 0.001 0.000 0.216 68 Q C 0.889 176.913 176.000 0.040 0.000 0.892 68 Q CA 0.151 55.971 55.803 0.029 0.000 0.931 68 Q CB 0.690 29.441 28.738 0.022 0.000 1.086 68 Q HN 0.017 nan 8.270 nan 0.000 0.528 69 R N -0.698 119.827 120.500 0.043 0.000 2.543 69 R HA 0.290 4.631 4.340 0.001 0.000 0.323 69 R C 1.195 177.529 176.300 0.056 0.000 1.002 69 R CA 0.226 56.353 56.100 0.044 0.000 1.106 69 R CB 0.479 30.793 30.300 0.024 0.000 1.280 69 R HN 0.118 nan 8.270 nan 0.000 0.549 70 A N -0.039 122.826 122.820 0.075 0.000 1.933 70 A HA -0.230 4.090 4.320 0.001 0.000 0.218 70 A C 1.683 179.341 177.584 0.122 0.000 1.175 70 A CA 1.222 53.310 52.037 0.085 0.000 0.628 70 A CB -0.491 18.556 19.000 0.079 0.000 0.814 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 Y N 0.627 120.924 120.300 -0.004 0.000 2.145 71 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 71 Y C 2.303 178.188 175.900 -0.025 0.000 1.145 71 Y CA 1.981 60.074 58.100 -0.011 0.000 1.148 71 Y CB -0.553 37.900 38.460 -0.012 0.000 0.981 71 Y HN 0.550 nan 8.280 nan 0.000 0.507 72 E N -0.307 119.823 120.200 -0.116 0.000 2.118 72 E HA -0.194 4.157 4.350 0.001 0.000 0.195 72 E C 2.054 178.518 176.600 -0.227 0.000 0.992 72 E CA 1.548 57.808 56.400 -0.234 0.000 0.804 72 E CB -0.188 29.439 29.700 -0.122 0.000 0.741 72 E HN 0.439 nan 8.360 nan 0.000 0.458 73 I N 0.728 121.223 120.570 -0.124 0.000 2.202 73 I HA -0.216 3.954 4.170 0.001 0.000 0.242 73 I C 2.384 178.469 176.117 -0.054 0.000 1.091 73 I CA 0.680 61.924 61.300 -0.094 0.000 1.368 73 I CB -0.891 37.139 38.000 0.051 0.000 1.058 73 I HN 0.285 nan 8.210 nan 0.000 0.410 74 L N 0.335 121.538 121.223 -0.034 0.000 2.046 74 L HA -0.175 4.165 4.340 0.001 0.000 0.208 74 L C 2.629 179.443 176.870 -0.093 0.000 1.077 74 L CA 1.772 56.601 54.840 -0.019 0.000 0.747 74 L CB -0.819 41.260 42.059 0.033 0.000 0.896 74 L HN 0.168 nan 8.230 nan 0.000 0.432 75 M N -1.614 117.850 119.600 -0.227 0.000 2.080 75 M HA -0.210 4.270 4.480 0.001 0.000 0.260 75 M C 2.093 178.288 176.300 -0.176 0.000 1.068 75 M CA 2.051 57.204 55.300 -0.245 0.000 1.109 75 M CB -1.381 30.988 32.600 -0.384 0.000 1.342 75 M HN 0.262 nan 8.290 nan 0.000 0.405 76 T N 1.607 116.029 114.554 -0.221 0.000 2.684 76 T HA -0.113 4.237 4.350 0.001 0.000 0.267 76 T C 1.960 176.618 174.700 -0.070 0.000 1.036 76 T CA 1.190 63.147 62.100 -0.237 0.000 1.148 76 T CB -0.238 68.273 68.868 -0.595 0.000 0.863 76 T HN 0.162 nan 8.240 nan 0.000 0.436 77 I N 1.358 121.950 120.570 0.035 0.000 2.151 77 I HA -0.160 4.010 4.170 0.001 0.000 0.243 77 I C 2.390 178.495 176.117 -0.020 0.000 1.080 77 I CA 1.710 63.062 61.300 0.087 0.000 1.339 77 I CB -0.943 37.117 38.000 0.100 0.000 1.039 77 I HN 0.355 nan 8.210 nan 0.000 0.409 78 M N 0.078 119.658 119.600 -0.034 0.000 2.460 78 M HA -0.174 4.306 4.480 0.001 0.000 0.263 78 M C 1.952 178.221 176.300 -0.052 0.000 1.071 78 M CA 1.140 56.415 55.300 -0.041 0.000 1.096 78 M CB -0.424 32.156 32.600 -0.034 0.000 1.408 78 M HN 0.308 nan 8.290 nan 0.000 0.463 79 E N 0.704 120.871 120.200 -0.055 0.000 2.338 79 E HA 0.135 4.486 4.350 0.001 0.000 0.197 79 E C 0.911 177.464 176.600 -0.080 0.000 1.007 79 E CA 0.597 56.969 56.400 -0.047 0.000 0.849 79 E CB -0.043 29.643 29.700 -0.024 0.000 0.774 79 E HN 0.386 nan 8.360 nan 0.000 0.506 80 G N -0.366 108.359 108.800 -0.125 0.000 2.707 80 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 80 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 80 G C -0.928 173.768 174.900 -0.340 0.000 1.315 80 G CA -0.551 44.420 45.100 -0.214 0.000 0.832 80 G HN 0.546 nan 8.290 nan 0.000 0.573 81 C N 1.108 120.141 119.300 -0.445 0.000 2.727 81 C HA 0.669 5.129 4.460 0.001 0.000 0.369 81 C C 1.324 175.990 174.990 -0.541 0.000 1.067 81 C CA -0.624 58.034 59.018 -0.600 0.000 1.273 81 C CB -0.339 26.907 27.740 -0.823 0.000 1.778 81 C HN 0.867 nan 8.230 nan 0.000 0.467 82 H N 3.703 122.627 119.070 -0.243 0.000 2.521 82 H HA -0.028 4.529 4.556 0.001 0.000 0.286 82 H C 1.270 176.470 175.328 -0.213 0.000 1.034 82 H CA 1.962 57.944 56.048 -0.110 0.000 1.278 82 H CB -0.005 29.798 29.762 0.069 0.000 1.386 82 H HN 0.888 nan 8.280 nan 0.000 0.567 83 F N -0.716 119.051 119.950 -0.306 0.000 2.695 83 F HA 0.629 5.156 4.527 0.000 0.000 0.303 83 F C 0.854 176.531 175.800 -0.204 0.000 1.091 83 F CA -0.857 56.679 58.000 -0.774 0.000 1.300 83 F CB 0.022 38.278 39.000 -1.240 0.000 1.071 83 F HN -0.070 nan 8.300 nan 0.000 0.578 84 A N 1.509 124.133 122.820 -0.327 0.000 2.306 84 A HA 0.558 4.878 4.320 0.001 0.000 0.314 84 A C 0.251 177.837 177.584 0.005 0.000 1.164 84 A CA -0.861 51.086 52.037 -0.151 0.000 0.822 84 A CB 0.539 19.360 19.000 -0.297 0.000 1.130 84 A HN 0.322 nan 8.150 nan 0.000 0.496 85 R N 0.488 121.005 120.500 0.030 0.000 2.522 85 R HA 0.298 4.638 4.340 0.001 0.000 0.284 85 R C 1.290 177.593 176.300 0.006 0.000 1.032 85 R CA 1.471 57.604 56.100 0.054 0.000 1.049 85 R CB 0.200 30.462 30.300 -0.064 0.000 0.956 85 R HN 1.580 nan 8.270 nan 0.000 0.422 86 G N 1.459 110.285 108.800 0.042 0.000 2.179 86 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 86 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 86 G C 0.771 175.660 174.900 -0.019 0.000 0.977 86 G CA 0.411 45.516 45.100 0.008 0.000 0.641 86 G HN 1.187 nan 8.290 nan 0.000 0.533 87 G N -1.142 107.634 108.800 -0.039 0.000 2.160 87 G HA2 -0.114 3.847 3.960 0.001 0.000 0.251 87 G HA3 -0.114 3.847 3.960 0.001 0.000 0.251 87 G C -0.047 174.753 174.900 -0.166 0.000 1.008 87 G CA 1.545 46.589 45.100 -0.093 0.000 0.724 87 G HN 1.527 nan 8.290 nan 0.000 0.514 88 Q N -1.111 118.585 119.800 -0.173 0.000 2.295 88 Q HA 0.569 4.909 4.340 0.001 0.000 0.268 88 Q C 0.173 176.056 176.000 -0.195 0.000 1.010 88 Q CA -0.935 54.757 55.803 -0.185 0.000 0.856 88 Q CB 1.534 30.210 28.738 -0.103 0.000 1.349 88 Q HN 0.277 nan 8.270 nan 0.000 0.412 89 L N 3.019 124.086 121.223 -0.260 0.000 2.467 89 L HA 0.305 4.645 4.340 0.001 0.000 0.270 89 L C -0.285 176.521 176.870 -0.107 0.000 1.205 89 L CA 0.101 54.814 54.840 -0.211 0.000 0.828 89 L CB 0.213 42.050 42.059 -0.370 0.000 1.101 89 L HN 0.447 nan 8.230 nan 0.000 0.479 90 L N 2.658 123.863 121.223 -0.030 0.000 2.319 90 L HA 0.590 4.930 4.340 0.001 0.000 0.267 90 L C -0.710 176.152 176.870 -0.013 0.000 1.011 90 L CA -0.711 54.140 54.840 0.019 0.000 0.818 90 L CB 1.952 44.085 42.059 0.124 0.000 1.316 90 L HN 0.411 nan 8.230 nan 0.000 0.432 91 L N 0.895 122.111 121.223 -0.011 0.000 2.341 91 L HA 0.772 5.112 4.340 0.001 0.000 0.278 91 L C 0.247 177.108 176.870 -0.015 0.000 1.005 91 L CA -0.230 54.598 54.840 -0.020 0.000 0.818 91 L CB 1.817 43.874 42.059 -0.004 0.000 1.259 91 L HN 0.744 nan 8.230 nan 0.000 0.418 92 G N 1.562 110.345 108.800 -0.027 0.000 3.243 92 G HA2 0.601 4.561 3.960 0.001 0.000 0.248 92 G HA3 0.601 4.561 3.960 0.001 0.000 0.248 92 G C -1.708 173.173 174.900 -0.032 0.000 1.267 92 G CA -0.231 44.838 45.100 -0.052 0.000 0.906 92 G HN 0.499 nan 8.290 nan 0.000 0.592 93 E N -0.345 119.826 120.200 -0.049 0.000 2.291 93 E HA 0.407 4.757 4.350 0.001 0.000 0.276 93 E C -1.561 175.017 176.600 -0.037 0.000 0.896 93 E CA -0.560 55.825 56.400 -0.024 0.000 0.774 93 E CB 1.713 31.403 29.700 -0.017 0.000 1.227 93 E HN 0.232 nan 8.360 nan 0.000 0.413 94 Q N 2.696 122.492 119.800 -0.007 0.000 2.331 94 Q HA 0.306 4.646 4.340 0.001 0.000 0.272 94 Q C -0.763 175.251 176.000 0.023 0.000 1.062 94 Q CA -0.683 55.119 55.803 -0.003 0.000 0.806 94 Q CB 1.845 30.596 28.738 0.021 0.000 1.312 94 Q HN 0.684 nan 8.270 nan 0.000 0.431 95 N N 1.141 119.849 118.700 0.014 0.000 2.716 95 N HA -0.240 4.501 4.740 0.001 0.000 0.250 95 N C 0.619 176.139 175.510 0.017 0.000 1.033 95 N CA 1.398 54.459 53.050 0.018 0.000 0.727 95 N CB -1.098 37.408 38.487 0.031 0.000 0.950 95 N HN 1.073 nan 8.380 nan 0.000 0.541 96 G N -0.922 107.884 108.800 0.010 0.000 2.168 96 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 96 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 96 G C -0.243 174.668 174.900 0.018 0.000 0.997 96 G CA 0.850 45.957 45.100 0.011 0.000 0.708 96 G HN 0.623 nan 8.290 nan 0.000 0.520 97 E N -0.868 119.347 120.200 0.025 0.000 2.238 97 E HA 0.545 4.896 4.350 0.001 0.000 0.267 97 E C -0.279 176.344 176.600 0.038 0.000 0.887 97 E CA -1.243 55.178 56.400 0.035 0.000 0.769 97 E CB 2.210 31.938 29.700 0.047 0.000 1.187 97 E HN 0.124 nan 8.360 nan 0.000 0.416 98 L N 1.922 123.170 121.223 0.041 0.000 2.490 98 L HA 0.098 4.438 4.340 0.001 0.000 0.274 98 L C -0.428 176.477 176.870 0.058 0.000 1.201 98 L CA 1.024 55.890 54.840 0.043 0.000 0.869 98 L CB 0.625 42.714 42.059 0.050 0.000 1.123 98 L HN 0.454 nan 8.230 nan 0.000 0.484 99 T N 5.948 120.532 114.554 0.051 0.000 2.807 99 T HA 0.483 4.833 4.350 0.001 0.000 0.279 99 T C -0.901 173.836 174.700 0.062 0.000 0.993 99 T CA -0.397 61.761 62.100 0.096 0.000 0.970 99 T CB 1.272 70.194 68.868 0.089 0.000 0.950 99 T HN 0.493 nan 8.240 nan 0.000 0.441 100 L N 4.057 125.338 121.223 0.097 0.000 2.289 100 L HA 0.614 4.955 4.340 0.001 0.000 0.285 100 L C -0.645 176.411 176.870 0.310 0.000 1.049 100 L CA 0.037 54.877 54.840 0.000 0.000 0.804 100 L CB 0.385 42.299 42.059 -0.241 0.000 1.195 100 L HN 0.528 nan 8.230 nan 0.000 0.428 101 K N 4.593 125.156 120.400 0.271 0.000 2.468 101 K HA 0.826 5.146 4.320 0.001 0.000 0.252 101 K C -1.464 175.400 176.600 0.440 0.000 0.932 101 K CA -0.839 55.725 56.287 0.461 0.000 0.794 101 K CB 2.121 34.843 32.500 0.371 0.000 1.241 101 K HN 0.624 nan 8.250 nan 0.000 0.428 102 A N 2.609 125.730 122.820 0.502 0.000 2.311 102 A HA 0.421 4.742 4.320 0.001 0.000 0.306 102 A C -1.169 176.466 177.584 0.086 0.000 1.189 102 A CA -0.678 51.535 52.037 0.294 0.000 0.791 102 A CB 0.590 19.869 19.000 0.464 0.000 1.172 102 A HN 0.615 nan 8.150 nan 0.000 0.481 103 L N 4.720 125.764 121.223 -0.298 0.000 2.363 103 L HA 0.395 4.735 4.340 0.001 0.000 0.286 103 L C -0.272 176.427 176.870 -0.285 0.000 1.106 103 L CA 0.149 54.514 54.840 -0.791 0.000 0.859 103 L CB 0.450 41.894 42.059 -1.024 0.000 1.223 103 L HN 0.435 nan 8.230 nan 0.000 0.446 104 V N 5.329 125.169 119.914 -0.124 0.000 2.572 104 V HA 0.039 4.159 4.120 0.001 0.000 0.291 104 V C 0.723 176.897 176.094 0.134 0.000 1.039 104 V CA -0.482 61.899 62.300 0.134 0.000 1.055 104 V CB 0.232 32.218 31.823 0.271 0.000 0.969 104 V HN 0.673 nan 8.190 nan 0.000 0.482 105 H N 7.910 127.087 119.070 0.179 0.000 2.764 105 H HA 0.119 4.676 4.556 0.000 0.000 0.341 105 H C -1.746 173.730 175.328 0.246 0.000 1.072 105 H CA -1.705 54.463 56.048 0.200 0.000 1.444 105 H CB 1.863 31.798 29.762 0.289 0.000 1.458 105 H HN 0.377 nan 8.280 nan 0.000 0.572 106 P HA -0.137 nan 4.420 nan 0.000 0.219 106 P C 0.919 178.367 177.300 0.247 0.000 1.146 106 P CA 1.056 64.228 63.100 0.121 0.000 0.808 106 P CB 0.361 32.043 31.700 -0.030 0.000 0.779 107 D N -1.353 119.325 120.400 0.463 0.000 2.228 107 D HA -0.149 4.492 4.640 0.001 0.000 0.203 107 D C 0.963 177.189 176.300 -0.124 0.000 0.988 107 D CA 1.109 55.174 54.000 0.108 0.000 0.864 107 D CB -0.650 40.099 40.800 -0.084 0.000 0.928 107 D HN 0.289 nan 8.370 nan 0.000 0.469 108 F N -0.468 119.628 119.950 0.243 0.000 2.645 108 F HA 0.263 4.791 4.527 0.001 0.000 0.300 108 F C 1.498 177.457 175.800 0.265 0.000 1.115 108 F CA -0.006 58.137 58.000 0.238 0.000 1.355 108 F CB 0.253 39.421 39.000 0.279 0.000 1.026 108 F HN -0.132 nan 8.300 nan 0.000 0.536 109 L N -1.013 120.364 121.223 0.257 0.000 2.858 109 L HA 0.099 4.440 4.340 0.001 0.000 0.251 109 L C 2.091 178.990 176.870 0.047 0.000 1.149 109 L CA 0.202 55.114 54.840 0.122 0.000 0.955 109 L CB 0.024 42.117 42.059 0.057 0.000 1.289 109 L HN 0.116 nan 8.230 nan 0.000 0.542 110 S N -0.578 115.154 115.700 0.054 0.000 2.414 110 S HA -0.008 4.462 4.470 0.001 0.000 0.227 110 S C 0.388 175.001 174.600 0.022 0.000 1.022 110 S CA 0.693 58.905 58.200 0.021 0.000 0.958 110 S CB -0.283 62.916 63.200 -0.001 0.000 0.797 110 S HN 0.587 nan 8.310 nan 0.000 0.493 111 D N -2.596 117.832 120.400 0.047 0.000 2.665 111 D HA 0.536 5.176 4.640 0.001 0.000 0.287 111 D C 0.892 177.252 176.300 0.101 0.000 1.266 111 D CA -0.374 53.656 54.000 0.051 0.000 0.830 111 D CB 0.404 41.223 40.800 0.033 0.000 1.356 111 D HN -0.059 nan 8.370 nan 0.000 0.437 112 G N -0.759 108.097 108.800 0.092 0.000 2.422 112 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 112 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 112 G C 0.931 175.908 174.900 0.128 0.000 1.140 112 G CA 0.584 45.761 45.100 0.129 0.000 0.775 112 G HN 0.572 nan 8.290 nan 0.000 0.545 113 E N 0.189 120.442 120.200 0.087 0.000 2.072 113 E HA -0.075 4.275 4.350 0.001 0.000 0.191 113 E C 2.522 179.184 176.600 0.104 0.000 0.985 113 E CA 0.672 57.114 56.400 0.072 0.000 0.801 113 E CB 0.003 29.730 29.700 0.044 0.000 0.750 113 E HN 0.139 nan 8.360 nan 0.000 0.452 114 K N 0.369 120.842 120.400 0.122 0.000 2.057 114 K HA -0.127 4.194 4.320 0.001 0.000 0.207 114 K C 1.988 178.791 176.600 0.337 0.000 1.049 114 K CA 0.830 57.225 56.287 0.180 0.000 0.931 114 K CB -0.437 32.098 32.500 0.058 0.000 0.714 114 K HN 0.108 nan 8.250 nan 0.000 0.440 115 F N 1.772 121.795 119.950 0.122 0.000 2.234 115 F HA -0.128 4.399 4.527 0.000 0.000 0.299 115 F C 2.631 178.447 175.800 0.027 0.000 1.087 115 F CA 0.996 59.053 58.000 0.094 0.000 1.340 115 F CB -0.455 38.580 39.000 0.059 0.000 1.031 115 F HN -0.055 nan 8.300 nan 0.000 0.500 116 S N -0.865 114.842 115.700 0.012 0.000 2.383 116 S HA -0.201 4.270 4.470 0.001 0.000 0.229 116 S C 2.095 176.615 174.600 -0.134 0.000 1.030 116 S CA 2.022 60.168 58.200 -0.090 0.000 1.002 116 S CB -0.570 62.626 63.200 -0.008 0.000 0.829 116 S HN 0.498 nan 8.310 nan 0.000 0.467 117 T N 1.892 116.426 114.554 -0.034 0.000 2.720 117 T HA -0.042 4.308 4.350 0.001 0.000 0.268 117 T C 2.032 176.553 174.700 -0.299 0.000 1.037 117 T CA 1.388 63.474 62.100 -0.024 0.000 1.144 117 T CB -0.663 68.332 68.868 0.212 0.000 0.864 117 T HN 0.529 nan 8.240 nan 0.000 0.444 118 A N 1.034 123.554 122.820 -0.500 0.000 1.877 118 A HA 0.036 4.356 4.320 0.001 0.000 0.216 118 A C 2.320 179.272 177.584 -1.052 0.000 1.186 118 A CA 1.166 52.450 52.037 -1.254 0.000 0.620 118 A CB -0.811 17.694 19.000 -0.826 0.000 0.822 118 A HN 0.465 nan 8.150 nan 0.000 0.443 119 L N -0.313 120.476 121.223 -0.722 0.000 2.056 119 L HA -0.173 4.167 4.340 0.001 0.000 0.207 119 L C 2.329 179.106 176.870 -0.156 0.000 1.078 119 L CA 1.162 55.734 54.840 -0.446 0.000 0.749 119 L CB -0.555 41.242 42.059 -0.436 0.000 0.901 119 L HN 0.435 nan 8.230 nan 0.000 0.433 120 N N 0.104 118.706 118.700 -0.164 0.000 2.216 120 N HA -0.107 4.634 4.740 0.001 0.000 0.183 120 N C 1.825 177.366 175.510 0.051 0.000 1.017 120 N CA 1.417 54.443 53.050 -0.039 0.000 0.861 120 N CB -0.213 38.230 38.487 -0.073 0.000 0.986 120 N HN 0.356 nan 8.380 nan 0.000 0.428 121 G N 0.496 109.276 108.800 -0.035 0.000 2.418 121 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 121 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 121 G C 1.393 176.528 174.900 0.392 0.000 1.158 121 G CA 0.161 45.358 45.100 0.161 0.000 0.771 121 G HN 0.249 nan 8.290 nan 0.000 0.545 122 F N 0.149 120.215 119.950 0.194 0.000 2.095 122 F HA -0.096 4.431 4.527 0.000 0.000 0.298 122 F C 2.367 178.319 175.800 0.253 0.000 1.104 122 F CA 1.664 59.875 58.000 0.352 0.000 1.232 122 F CB -0.295 38.799 39.000 0.156 0.000 0.987 122 F HN 0.210 nan 8.300 nan 0.000 0.475 123 Y N 1.424 121.865 120.300 0.235 0.000 2.081 123 Y HA -0.374 4.177 4.550 0.000 0.000 0.280 123 Y C 2.382 178.296 175.900 0.023 0.000 1.163 123 Y CA 2.301 60.472 58.100 0.119 0.000 1.135 123 Y CB -0.823 37.677 38.460 0.067 0.000 0.970 123 Y HN 0.056 nan 8.280 nan 0.000 0.498 124 N N -0.569 118.198 118.700 0.112 0.000 2.061 124 N HA -0.238 4.502 4.740 0.001 0.000 0.193 124 N C 1.653 177.058 175.510 -0.174 0.000 1.030 124 N CA 2.109 55.115 53.050 -0.073 0.000 0.856 124 N CB -0.946 37.434 38.487 -0.179 0.000 1.023 124 N HN 0.474 nan 8.380 nan 0.000 0.424 125 Y N 0.625 120.904 120.300 -0.036 0.000 2.242 125 Y HA -0.040 4.511 4.550 0.000 0.000 0.291 125 Y C 2.165 178.038 175.900 -0.045 0.000 1.137 125 Y CA 0.302 58.400 58.100 -0.003 0.000 1.181 125 Y CB -0.627 37.819 38.460 -0.024 0.000 0.989 125 Y HN 0.009 nan 8.280 nan 0.000 0.527 126 L N 0.538 121.672 121.223 -0.148 0.000 2.012 126 L HA -0.227 4.114 4.340 0.001 0.000 0.210 126 L C 2.090 178.901 176.870 -0.097 0.000 1.073 126 L CA 1.886 56.623 54.840 -0.172 0.000 0.748 126 L CB -0.705 41.236 42.059 -0.196 0.000 0.891 126 L HN 0.208 nan 8.230 nan 0.000 0.431 127 E N -1.081 118.998 120.200 -0.202 0.000 2.058 127 E HA -0.231 4.119 4.350 0.001 0.000 0.194 127 E C 2.154 178.717 176.600 -0.062 0.000 0.997 127 E CA 1.836 58.138 56.400 -0.163 0.000 0.801 127 E CB -0.194 29.385 29.700 -0.201 0.000 0.746 127 E HN 0.426 nan 8.360 nan 0.000 0.450 128 V N 0.312 120.203 119.914 -0.037 0.000 2.307 128 V HA -0.235 3.886 4.120 0.001 0.000 0.245 128 V C 1.927 177.984 176.094 -0.062 0.000 1.045 128 V CA 1.693 63.957 62.300 -0.060 0.000 1.024 128 V CB -0.467 31.304 31.823 -0.087 0.000 0.651 128 V HN 0.229 nan 8.190 nan 0.000 0.449 129 F N 1.142 121.064 119.950 -0.046 0.000 2.134 129 F HA -0.204 4.323 4.527 0.000 0.000 0.299 129 F C 2.839 178.617 175.800 -0.038 0.000 1.097 129 F CA 1.822 59.798 58.000 -0.040 0.000 1.264 129 F CB -0.646 38.324 39.000 -0.050 0.000 1.001 129 F HN 0.270 nan 8.300 nan 0.000 0.479 130 S N 0.384 116.165 115.700 0.136 0.000 2.382 130 S HA -0.207 4.263 4.470 0.001 0.000 0.228 130 S C 2.022 176.639 174.600 0.029 0.000 1.027 130 S CA 1.065 59.305 58.200 0.066 0.000 0.991 130 S CB -0.582 62.636 63.200 0.029 0.000 0.823 130 S HN 0.356 nan 8.310 nan 0.000 0.469 131 R N 1.073 121.575 120.500 0.003 0.000 2.092 131 R HA 0.116 4.457 4.340 0.001 0.000 0.231 131 R C 2.634 178.921 176.300 -0.021 0.000 1.119 131 R CA 1.361 57.453 56.100 -0.014 0.000 0.970 131 R CB -0.548 29.735 30.300 -0.028 0.000 0.864 131 R HN 0.415 nan 8.270 nan 0.000 0.440 132 S N 0.869 116.544 115.700 -0.041 0.000 2.442 132 S HA -0.026 4.444 4.470 0.001 0.000 0.236 132 S C 1.404 175.997 174.600 -0.013 0.000 1.007 132 S CA 0.873 59.041 58.200 -0.054 0.000 0.965 132 S CB 0.042 63.167 63.200 -0.124 0.000 0.773 132 S HN 0.223 nan 8.310 nan 0.000 0.504 133 L N 0.299 121.532 121.223 0.017 0.000 2.741 133 L HA 0.347 4.688 4.340 0.001 0.000 0.237 133 L C 0.659 177.543 176.870 0.022 0.000 1.178 133 L CA -0.232 54.626 54.840 0.031 0.000 0.973 133 L CB -0.123 41.971 42.059 0.059 0.000 1.255 133 L HN 0.300 nan 8.230 nan 0.000 0.498 134 M N 0.000 119.607 119.600 0.012 0.000 2.572 134 M HA 0.000 4.480 4.480 0.001 0.000 0.227 134 M CA 0.000 55.305 55.300 0.009 0.000 0.988 134 M CB 0.000 32.602 32.600 0.004 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411