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 3ny0_1_D DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTVS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.025 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 3 I N 4.192 124.780 120.570 0.030 0.000 2.638 3 I HA 0.136 4.305 4.170 -0.003 0.000 0.286 3 I C 0.824 176.985 176.117 0.072 0.000 1.088 3 I CA 0.510 61.862 61.300 0.088 0.000 1.397 3 I CB 0.896 38.962 38.000 0.109 0.000 1.414 3 I HN 0.660 nan 8.210 nan 0.000 0.566 4 E N 3.576 123.825 120.200 0.083 0.000 2.684 4 E HA 0.195 4.544 4.350 -0.003 0.000 0.204 4 E C 0.076 176.705 176.600 0.048 0.000 0.900 4 E CA 0.344 56.777 56.400 0.056 0.000 1.481 4 E CB 0.768 30.496 29.700 0.047 0.000 1.468 4 E HN 0.380 nan 8.360 nan 0.000 0.778 5 R N 1.212 121.742 120.500 0.050 0.000 2.368 5 R HA 0.386 4.725 4.340 -0.003 0.000 0.302 5 R C 0.131 176.446 176.300 0.025 0.000 1.002 5 R CA -0.605 55.513 56.100 0.029 0.000 0.929 5 R CB 1.141 31.450 30.300 0.015 0.000 1.073 5 R HN 0.076 nan 8.270 nan 0.000 0.464 6 L N 2.319 123.552 121.223 0.017 0.000 2.514 6 L HA -0.020 4.319 4.340 -0.003 0.000 0.280 6 L C 0.929 177.794 176.870 -0.008 0.000 1.223 6 L CA 0.132 54.977 54.840 0.008 0.000 0.864 6 L CB 0.587 42.650 42.059 0.007 0.000 1.118 6 L HN 0.424 nan 8.230 nan 0.000 0.494 7 V N 1.755 121.655 119.914 -0.022 0.000 3.159 7 V HA 0.420 4.538 4.120 -0.003 0.000 0.333 7 V C 0.796 176.865 176.094 -0.042 0.000 1.424 7 V CA 0.428 62.703 62.300 -0.041 0.000 1.125 7 V CB -0.474 31.308 31.823 -0.069 0.000 1.075 7 V HN 1.177 nan 8.190 nan 0.000 0.482 8 G N 1.118 109.902 108.800 -0.027 0.000 2.594 8 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.217 8 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.217 8 G C -0.625 174.258 174.900 -0.028 0.000 1.163 8 G CA 0.158 45.243 45.100 -0.025 0.000 1.074 8 G HN 0.518 nan 8.290 nan 0.000 0.589 9 N N 0.363 119.041 118.700 -0.036 0.000 2.537 9 N HA 0.341 5.079 4.740 -0.003 0.000 0.281 9 N C 0.699 176.182 175.510 -0.045 0.000 1.097 9 N CA -0.082 52.946 53.050 -0.036 0.000 0.964 9 N CB 1.406 39.880 38.487 -0.022 0.000 1.588 9 N HN 1.223 nan 8.380 nan 0.000 0.511 10 L N 2.409 123.599 121.223 -0.055 0.000 2.821 10 L HA 0.158 4.496 4.340 -0.003 0.000 0.254 10 L C 2.009 178.866 176.870 -0.021 0.000 1.151 10 L CA 0.175 54.985 54.840 -0.049 0.000 0.937 10 L CB -0.616 41.413 42.059 -0.050 0.000 1.141 10 L HN 0.445 nan 8.230 nan 0.000 0.425 11 R N 0.537 121.024 120.500 -0.021 0.000 2.115 11 R HA -0.119 4.220 4.340 -0.003 0.000 0.230 11 R C 0.150 176.449 176.300 -0.002 0.000 1.111 11 R CA 1.156 57.251 56.100 -0.009 0.000 0.976 11 R CB -0.985 29.310 30.300 -0.009 0.000 0.870 11 R HN 0.570 nan 8.270 nan 0.000 0.445 12 D N 2.440 122.837 120.400 -0.006 0.000 2.662 12 D HA 0.170 4.808 4.640 -0.003 0.000 0.228 12 D C 0.508 176.818 176.300 0.016 0.000 1.093 12 D CA 0.114 54.114 54.000 0.001 0.000 1.075 12 D CB -0.038 40.758 40.800 -0.007 0.000 1.122 12 D HN 0.331 nan 8.370 nan 0.000 0.475 13 L N 1.432 122.672 121.223 0.027 0.000 2.720 13 L HA 0.008 4.346 4.340 -0.003 0.000 0.289 13 L C 1.113 178.033 176.870 0.083 0.000 1.232 13 L CA 0.458 55.330 54.840 0.053 0.000 0.915 13 L CB -1.703 40.382 42.059 0.043 0.000 1.184 13 L HN 0.769 nan 8.230 nan 0.000 0.491 14 N N -0.044 118.748 118.700 0.153 0.000 2.816 14 N HA -0.108 4.630 4.740 -0.003 0.000 0.247 14 N C -2.122 173.486 175.510 0.163 0.000 1.100 14 N CA 0.653 53.828 53.050 0.208 0.000 0.687 14 N CB -1.017 37.531 38.487 0.102 0.000 1.003 14 N HN 0.859 nan 8.380 nan 0.000 0.554 15 P HA 0.132 nan 4.420 nan 0.000 0.255 15 P C -0.422 176.921 177.300 0.072 0.000 1.427 15 P CA -0.171 62.976 63.100 0.078 0.000 0.863 15 P CB -0.203 31.521 31.700 0.040 0.000 1.444 16 L N -2.839 118.474 121.223 0.149 0.000 4.301 16 L HA -0.276 4.062 4.340 -0.003 0.000 0.563 16 L C 0.009 176.843 176.870 -0.060 0.000 1.000 16 L CA 0.701 55.609 54.840 0.114 0.000 0.787 16 L CB -2.204 40.031 42.059 0.294 0.000 0.567 16 L HN 0.061 nan 8.230 nan 0.000 1.010 17 D N 0.490 120.750 120.400 -0.233 0.000 2.394 17 D HA -0.272 4.366 4.640 -0.003 0.000 0.169 17 D C -0.089 175.561 176.300 -1.082 0.000 1.214 17 D CA 2.698 56.296 54.000 -0.670 0.000 1.131 17 D CB -0.993 39.322 40.800 -0.808 0.000 1.157 17 D HN 0.634 nan 8.370 nan 0.000 0.455 18 F N 0.216 120.177 119.950 0.018 0.000 2.689 18 F HA 0.349 4.874 4.527 -0.003 0.000 0.332 18 F C 0.233 176.049 175.800 0.027 0.000 1.209 18 F CA -1.091 56.922 58.000 0.022 0.000 1.028 18 F CB 1.581 40.597 39.000 0.027 0.000 1.291 18 F HN -0.132 nan 8.300 nan 0.000 0.500 19 S N 2.274 118.067 115.700 0.155 0.000 2.533 19 S HA 0.586 5.054 4.470 -0.003 0.000 0.282 19 S C -0.517 174.150 174.600 0.113 0.000 1.304 19 S CA -0.590 57.670 58.200 0.099 0.000 1.063 19 S CB 0.608 63.843 63.200 0.057 0.000 0.881 19 S HN 0.475 nan 8.310 nan 0.000 0.493 20 V N 2.292 122.247 119.914 0.069 0.000 2.483 20 V HA 0.649 4.767 4.120 -0.003 0.000 0.295 20 V C -0.444 175.561 176.094 -0.148 0.000 1.035 20 V CA -0.817 61.507 62.300 0.041 0.000 0.896 20 V CB 1.369 33.284 31.823 0.153 0.000 0.986 20 V HN 0.969 nan 8.190 nan 0.000 0.447 21 D N 1.688 121.991 120.400 -0.162 0.000 2.386 21 D HA 0.419 5.057 4.640 -0.003 0.000 0.247 21 D C -0.497 175.705 176.300 -0.163 0.000 1.336 21 D CA -0.342 53.505 54.000 -0.255 0.000 0.976 21 D CB 0.850 41.595 40.800 -0.092 0.000 1.257 21 D HN 0.814 nan 8.370 nan 0.000 0.570 22 H N 0.363 119.446 119.070 0.021 0.000 2.559 22 H HA 0.734 5.288 4.556 -0.003 0.000 0.343 22 H C 0.124 175.452 175.328 0.001 0.000 1.209 22 H CA -1.349 54.707 56.048 0.014 0.000 1.287 22 H CB 0.980 30.745 29.762 0.005 0.000 1.650 22 H HN -0.002 nan 8.280 nan 0.000 0.567 23 V N 0.615 120.606 119.914 0.129 0.000 2.617 23 V HA 0.153 4.272 4.120 -0.003 0.000 0.298 23 V C -0.317 175.777 176.094 0.000 0.000 1.048 23 V CA -0.759 61.566 62.300 0.041 0.000 0.964 23 V CB 1.422 33.272 31.823 0.045 0.000 1.004 23 V HN 0.744 nan 8.190 nan 0.000 0.466 24 D N 3.696 124.040 120.400 -0.093 0.000 2.441 24 D HA 0.542 5.180 4.640 -0.003 0.000 0.231 24 D C -0.586 175.562 176.300 -0.255 0.000 1.073 24 D CA -0.031 53.892 54.000 -0.129 0.000 0.850 24 D CB 1.630 42.365 40.800 -0.108 0.000 1.062 24 D HN 0.335 nan 8.370 nan 0.000 0.524 25 L N 1.987 123.084 121.223 -0.210 0.000 2.322 25 L HA 0.319 4.657 4.340 -0.003 0.000 0.279 25 L C 1.082 177.779 176.870 -0.288 0.000 1.036 25 L CA -0.884 53.788 54.840 -0.279 0.000 0.807 25 L CB 1.384 43.333 42.059 -0.184 0.000 1.226 25 L HN 0.119 nan 8.230 nan 0.000 0.433 26 E N 2.421 122.348 120.200 -0.456 0.000 2.371 26 E HA -0.027 4.321 4.350 -0.003 0.000 0.257 26 E C 0.500 176.675 176.600 -0.709 0.000 1.134 26 E CA -0.417 55.638 56.400 -0.574 0.000 0.919 26 E CB 0.783 29.996 29.700 -0.812 0.000 1.025 26 E HN 0.731 nan 8.360 nan 0.000 0.438 27 W N 1.618 122.644 121.300 -0.457 0.000 2.350 27 W HA -0.226 4.432 4.660 -0.003 0.000 0.289 27 W C 1.372 177.813 176.519 -0.129 0.000 1.215 27 W CA 0.705 57.919 57.345 -0.218 0.000 1.236 27 W CB -0.925 28.492 29.460 -0.071 0.000 1.130 27 W HN 0.555 nan 8.180 nan 0.000 0.541 28 F N 0.840 120.507 119.950 -0.472 0.000 2.416 28 F HA 0.244 4.769 4.527 -0.003 0.000 0.296 28 F C 1.899 177.618 175.800 -0.135 0.000 1.099 28 F CA 0.594 58.409 58.000 -0.309 0.000 1.427 28 F CB -1.413 37.171 39.000 -0.693 0.000 1.079 28 F HN -0.173 nan 8.300 nan 0.000 0.536 29 E N 1.115 121.042 120.200 -0.454 0.000 2.510 29 E HA -0.108 4.240 4.350 -0.003 0.000 0.202 29 E C 1.602 178.182 176.600 -0.032 0.000 1.072 29 E CA 1.165 57.482 56.400 -0.139 0.000 0.883 29 E CB -0.493 29.063 29.700 -0.240 0.000 0.818 29 E HN 0.622 nan 8.360 nan 0.000 0.548 30 T N -1.524 113.021 114.554 -0.016 0.000 3.113 30 T HA -0.012 4.337 4.350 -0.003 0.000 0.263 30 T C 1.317 176.061 174.700 0.074 0.000 1.143 30 T CA 0.305 62.432 62.100 0.044 0.000 1.090 30 T CB 0.029 68.951 68.868 0.090 0.000 0.922 30 T HN -0.015 nan 8.240 nan 0.000 0.521 31 R N 0.963 121.513 120.500 0.083 0.000 2.881 31 R HA 0.268 4.606 4.340 -0.003 0.000 0.331 31 R C -0.739 175.603 176.300 0.070 0.000 1.207 31 R CA -0.318 55.828 56.100 0.077 0.000 1.265 31 R CB 0.588 30.937 30.300 0.082 0.000 1.351 31 R HN 0.303 nan 8.270 nan 0.000 0.613 32 K N 1.324 121.767 120.400 0.071 0.000 2.276 32 K HA 0.064 4.383 4.320 -0.003 0.000 0.285 32 K C 0.643 177.271 176.600 0.046 0.000 1.062 32 K CA -0.291 56.032 56.287 0.061 0.000 0.918 32 K CB 1.194 33.739 32.500 0.076 0.000 1.055 32 K HN -0.000 nan 8.250 nan 0.000 0.477 33 K N 1.645 122.064 120.400 0.033 0.000 2.211 33 K HA -0.026 4.292 4.320 -0.003 0.000 0.203 33 K C 0.300 176.911 176.600 0.017 0.000 1.050 33 K CA 1.143 57.445 56.287 0.025 0.000 0.945 33 K CB -0.186 32.325 32.500 0.018 0.000 0.732 33 K HN 0.359 nan 8.250 nan 0.000 0.451 34 I N -1.195 119.381 120.570 0.009 0.000 2.913 34 I HA 0.634 4.803 4.170 -0.003 0.000 0.302 34 I C -1.320 174.780 176.117 -0.028 0.000 1.246 34 I CA -0.793 60.502 61.300 -0.007 0.000 1.010 34 I CB 2.655 40.645 38.000 -0.017 0.000 1.259 34 I HN 0.127 nan 8.210 nan 0.000 0.434 35 A N 3.298 126.082 122.820 -0.060 0.000 2.517 35 A HA 0.744 5.062 4.320 -0.003 0.000 0.296 35 A C -1.643 175.818 177.584 -0.205 0.000 0.983 35 A CA -0.798 51.141 52.037 -0.163 0.000 0.634 35 A CB 1.252 20.128 19.000 -0.207 0.000 1.341 35 A HN 0.762 nan 8.150 nan 0.000 0.438 36 R N 0.231 120.517 120.500 -0.357 0.000 2.664 36 R HA 0.905 5.243 4.340 -0.003 0.000 0.286 36 R C -1.645 174.326 176.300 -0.549 0.000 0.967 36 R CA -0.381 55.544 56.100 -0.291 0.000 0.933 36 R CB 0.988 31.175 30.300 -0.189 0.000 1.146 36 R HN 0.676 nan 8.270 nan 0.000 0.468 37 F N 0.607 120.548 119.950 -0.016 0.000 2.685 37 F HA 0.382 4.907 4.527 -0.003 0.000 0.315 37 F C -0.618 175.170 175.800 -0.019 0.000 1.126 37 F CA -1.062 56.929 58.000 -0.016 0.000 0.950 37 F CB 2.265 41.256 39.000 -0.015 0.000 1.360 37 F HN 0.361 nan 8.300 nan 0.000 0.469 38 K N 1.538 122.073 120.400 0.226 0.000 2.265 38 K HA 0.398 4.716 4.320 -0.003 0.000 0.267 38 K C -0.193 176.450 176.600 0.071 0.000 0.994 38 K CA -0.432 55.916 56.287 0.102 0.000 0.860 38 K CB 1.306 33.847 32.500 0.068 0.000 1.099 38 K HN 0.787 nan 8.250 nan 0.000 0.448 39 T N 0.715 115.294 114.554 0.042 0.000 2.640 39 T HA 0.024 4.372 4.350 -0.003 0.000 0.316 39 T C 1.243 175.939 174.700 -0.007 0.000 1.036 39 T CA -0.246 61.864 62.100 0.018 0.000 1.009 39 T CB 0.670 69.545 68.868 0.012 0.000 1.017 39 T HN 0.743 nan 8.240 nan 0.000 0.530 40 R N -0.205 120.278 120.500 -0.028 0.000 2.189 40 R HA -0.010 4.329 4.340 -0.003 0.000 0.223 40 R C 1.673 177.948 176.300 -0.042 0.000 1.092 40 R CA 1.121 57.196 56.100 -0.042 0.000 0.989 40 R CB -0.089 30.173 30.300 -0.063 0.000 0.876 40 R HN 0.706 nan 8.270 nan 0.000 0.457 41 Q N -1.131 118.643 119.800 -0.043 0.000 2.201 41 Q HA 0.179 4.517 4.340 -0.003 0.000 0.236 41 Q C 0.055 176.044 176.000 -0.019 0.000 0.857 41 Q CA 0.216 55.999 55.803 -0.033 0.000 1.025 41 Q CB 1.490 30.204 28.738 -0.040 0.000 1.124 41 Q HN 0.431 nan 8.270 nan 0.000 0.473 42 G N 1.604 110.396 108.800 -0.012 0.000 2.273 42 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.280 42 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.280 42 G C -0.112 174.784 174.900 -0.007 0.000 1.047 42 G CA 0.463 45.560 45.100 -0.005 0.000 0.869 42 G HN 0.144 nan 8.290 nan 0.000 0.502 43 K N -0.066 120.329 120.400 -0.009 0.000 2.166 43 K HA 0.656 4.974 4.320 -0.003 0.000 0.245 43 K C -0.584 176.004 176.600 -0.020 0.000 0.967 43 K CA -0.988 55.288 56.287 -0.018 0.000 0.863 43 K CB 1.032 33.517 32.500 -0.023 0.000 1.107 43 K HN 0.016 nan 8.250 nan 0.000 0.436 44 D N 2.009 122.385 120.400 -0.040 0.000 2.192 44 D HA 0.486 5.125 4.640 -0.003 0.000 0.246 44 D C -0.579 175.672 176.300 -0.081 0.000 1.042 44 D CA -0.161 53.813 54.000 -0.043 0.000 0.847 44 D CB 1.057 41.833 40.800 -0.041 0.000 1.186 44 D HN 0.211 nan 8.370 nan 0.000 0.461 45 I N 1.050 121.583 120.570 -0.061 0.000 2.718 45 I HA 0.281 4.449 4.170 -0.003 0.000 0.287 45 I C -0.563 175.532 176.117 -0.037 0.000 1.645 45 I CA -0.696 60.555 61.300 -0.081 0.000 1.030 45 I CB 1.268 39.180 38.000 -0.147 0.000 1.470 45 I HN 0.421 nan 8.210 nan 0.000 0.455 46 A N 6.088 128.884 122.820 -0.041 0.000 2.298 46 A HA 0.969 5.287 4.320 -0.003 0.000 0.302 46 A C -0.276 177.302 177.584 -0.009 0.000 1.177 46 A CA -0.485 51.534 52.037 -0.030 0.000 0.912 46 A CB 1.158 20.131 19.000 -0.045 0.000 1.331 46 A HN 0.704 nan 8.150 nan 0.000 0.504 47 I N -2.968 117.597 120.570 -0.008 0.000 2.892 47 I HA 0.851 5.019 4.170 -0.003 0.000 0.306 47 I C -0.736 175.384 176.117 0.005 0.000 1.078 47 I CA -1.028 60.279 61.300 0.011 0.000 1.032 47 I CB 2.075 40.092 38.000 0.029 0.000 1.229 47 I HN 0.482 nan 8.210 nan 0.000 0.435 48 R N 4.562 125.072 120.500 0.016 0.000 2.698 48 R HA 0.631 4.969 4.340 -0.003 0.000 0.275 48 R C -1.693 174.620 176.300 0.020 0.000 1.001 48 R CA -0.853 55.255 56.100 0.013 0.000 0.896 48 R CB 2.494 32.802 30.300 0.013 0.000 1.218 48 R HN 0.695 nan 8.270 nan 0.000 0.462 49 L N 3.293 124.527 121.223 0.018 0.000 2.377 49 L HA 0.422 4.761 4.340 -0.003 0.000 0.270 49 L C -0.689 176.193 176.870 0.019 0.000 0.991 49 L CA -0.757 54.096 54.840 0.021 0.000 0.851 49 L CB 1.425 43.498 42.059 0.024 0.000 1.218 49 L HN 0.260 nan 8.230 nan 0.000 0.420 50 K N 2.627 123.038 120.400 0.020 0.000 2.292 50 K HA 0.344 4.662 4.320 -0.003 0.000 0.257 50 K C -0.184 176.428 176.600 0.019 0.000 0.940 50 K CA -0.696 55.602 56.287 0.018 0.000 0.811 50 K CB 1.918 34.428 32.500 0.016 0.000 1.120 50 K HN 0.453 nan 8.250 nan 0.000 0.428 51 D N -0.215 120.196 120.400 0.018 0.000 3.070 51 D HA -0.212 4.427 4.640 -0.003 0.000 0.220 51 D C -0.078 176.235 176.300 0.022 0.000 1.176 51 D CA 1.395 55.406 54.000 0.019 0.000 0.924 51 D CB -1.439 39.370 40.800 0.016 0.000 1.124 51 D HN 0.724 nan 8.370 nan 0.000 0.411 52 A N 0.981 123.816 122.820 0.025 0.000 2.515 52 A HA 0.373 4.691 4.320 -0.003 0.000 0.263 52 A C -1.417 176.186 177.584 0.032 0.000 1.096 52 A CA -0.745 51.309 52.037 0.030 0.000 0.769 52 A CB 0.032 19.052 19.000 0.034 0.000 1.040 52 A HN 0.012 nan 8.150 nan 0.000 0.505 53 P HA -0.099 nan 4.420 nan 0.000 0.257 53 P C 0.508 177.833 177.300 0.040 0.000 1.153 53 P CA 0.449 63.570 63.100 0.035 0.000 0.762 53 P CB 0.363 32.086 31.700 0.037 0.000 0.743 54 K N 2.090 122.512 120.400 0.036 0.000 2.173 54 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 54 K C 1.906 178.533 176.600 0.045 0.000 1.046 54 K CA 1.300 57.609 56.287 0.037 0.000 0.929 54 K CB -0.303 32.215 32.500 0.030 0.000 0.720 54 K HN 0.407 nan 8.250 nan 0.000 0.453 55 L N -0.517 120.737 121.223 0.052 0.000 2.275 55 L HA -0.067 4.271 4.340 -0.003 0.000 0.215 55 L C 0.984 177.907 176.870 0.087 0.000 1.119 55 L CA 0.543 55.420 54.840 0.062 0.000 0.790 55 L CB -0.148 41.951 42.059 0.067 0.000 0.919 55 L HN 0.449 nan 8.230 nan 0.000 0.443 56 G N -0.957 107.893 108.800 0.083 0.000 2.371 56 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.663 56 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.663 56 G C -1.032 173.918 174.900 0.083 0.000 1.311 56 G CA -1.039 44.118 45.100 0.095 0.000 0.985 56 G HN -0.077 nan 8.290 nan 0.000 0.566 57 L N 1.208 122.476 121.223 0.076 0.000 2.360 57 L HA 0.466 4.804 4.340 -0.003 0.000 0.276 57 L C 1.321 178.227 176.870 0.060 0.000 1.121 57 L CA -0.388 54.487 54.840 0.058 0.000 0.845 57 L CB 1.164 43.250 42.059 0.046 0.000 1.143 57 L HN 0.579 nan 8.230 nan 0.000 0.452 58 S N 1.198 116.928 115.700 0.049 0.000 2.617 58 S HA 0.055 4.523 4.470 -0.003 0.000 0.259 58 S C 0.027 174.635 174.600 0.014 0.000 1.301 58 S CA -0.491 57.734 58.200 0.042 0.000 0.984 58 S CB 0.893 64.115 63.200 0.037 0.000 0.954 58 S HN 0.542 nan 8.310 nan 0.000 0.572 59 Q N 0.752 120.553 119.800 0.002 0.000 2.344 59 Q HA 0.441 4.779 4.340 -0.003 0.000 0.253 59 Q C 0.437 176.404 176.000 -0.054 0.000 1.050 59 Q CA 0.727 56.512 55.803 -0.030 0.000 0.912 59 Q CB -0.259 28.461 28.738 -0.030 0.000 1.258 59 Q HN 0.888 nan 8.270 nan 0.000 0.443 60 G N 3.718 112.468 108.800 -0.083 0.000 2.167 60 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.194 60 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.194 60 G C -0.777 174.089 174.900 -0.057 0.000 1.027 60 G CA -0.276 44.760 45.100 -0.107 0.000 0.717 60 G HN 0.635 nan 8.290 nan 0.000 0.501 61 D N 0.600 120.982 120.400 -0.030 0.000 2.368 61 D HA 0.156 4.794 4.640 -0.003 0.000 0.268 61 D C 1.435 177.735 176.300 -0.000 0.000 1.298 61 D CA 0.236 54.232 54.000 -0.007 0.000 0.938 61 D CB 0.304 41.110 40.800 0.011 0.000 1.101 61 D HN 0.440 nan 8.370 nan 0.000 0.509 62 I N 4.557 125.119 120.570 -0.012 0.000 2.573 62 I HA -0.112 4.056 4.170 -0.003 0.000 0.295 62 I C 1.561 177.686 176.117 0.012 0.000 1.141 62 I CA -0.170 61.122 61.300 -0.014 0.000 1.364 62 I CB 0.160 38.127 38.000 -0.056 0.000 1.447 62 I HN 0.275 nan 8.210 nan 0.000 0.571 63 L N 6.338 127.592 121.223 0.053 0.000 1.893 63 L HA 0.090 4.428 4.340 -0.003 0.000 0.218 63 L C 0.528 177.477 176.870 0.132 0.000 1.124 63 L CA 1.148 56.048 54.840 0.100 0.000 0.850 63 L CB -0.188 41.949 42.059 0.130 0.000 0.904 63 L HN 0.341 nan 8.230 nan 0.000 0.462 64 F N -0.052 119.903 119.950 0.007 0.000 2.377 64 F HA 0.389 4.914 4.527 -0.003 0.000 0.328 64 F C -0.165 175.631 175.800 -0.007 0.000 1.094 64 F CA -0.549 57.454 58.000 0.004 0.000 1.093 64 F CB 0.820 39.828 39.000 0.013 0.000 1.214 64 F HN -0.069 nan 8.300 nan 0.000 0.518 65 K N 3.313 123.319 120.400 -0.657 0.000 2.601 65 K HA 0.209 4.527 4.320 -0.003 0.000 0.249 65 K C -1.638 174.653 176.600 -0.514 0.000 0.966 65 K CA -0.603 55.438 56.287 -0.410 0.000 0.827 65 K CB 1.762 34.080 32.500 -0.302 0.000 1.178 65 K HN 0.469 nan 8.250 nan 0.000 0.437 66 E N 3.664 123.791 120.200 -0.122 0.000 2.437 66 E HA 0.110 4.458 4.350 -0.003 0.000 0.238 66 E C -0.488 176.141 176.600 0.050 0.000 0.969 66 E CA -0.046 56.354 56.400 0.001 0.000 0.759 66 E CB 0.381 30.202 29.700 0.203 0.000 1.283 66 E HN 0.596 nan 8.360 nan 0.000 0.416 67 E N 2.202 122.420 120.200 0.029 0.000 3.896 67 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 67 E C 0.682 177.384 176.600 0.169 0.000 1.156 67 E CA 1.926 58.372 56.400 0.077 0.000 2.310 67 E CB -1.364 28.378 29.700 0.070 0.000 1.782 67 E HN 0.426 nan 8.360 nan 0.000 0.396 68 K N 1.469 121.990 120.400 0.202 0.000 2.491 68 K HA 0.235 4.554 4.320 -0.003 0.000 0.211 68 K C 0.591 177.373 176.600 0.303 0.000 1.210 68 K CA 0.700 57.218 56.287 0.384 0.000 1.003 68 K CB 0.399 33.001 32.500 0.170 0.000 1.009 68 K HN 0.207 nan 8.250 nan 0.000 0.577 69 E N 2.635 122.940 120.200 0.175 0.000 1.893 69 E HA 0.145 4.493 4.350 -0.003 0.000 0.269 69 E C -0.927 175.756 176.600 0.138 0.000 1.129 69 E CA -0.256 56.228 56.400 0.141 0.000 0.904 69 E CB -0.004 29.765 29.700 0.115 0.000 1.077 69 E HN 0.325 nan 8.360 nan 0.000 0.407 70 I N 5.476 126.122 120.570 0.127 0.000 2.395 70 I HA 0.135 4.303 4.170 -0.003 0.000 0.289 70 I C 0.066 176.260 176.117 0.128 0.000 1.023 70 I CA -0.491 60.870 61.300 0.101 0.000 1.350 70 I CB 0.793 38.823 38.000 0.051 0.000 1.409 70 I HN 0.412 nan 8.210 nan 0.000 0.507 71 I N 6.657 127.326 120.570 0.165 0.000 2.378 71 I HA 0.647 4.815 4.170 -0.003 0.000 0.291 71 I C 0.314 176.528 176.117 0.162 0.000 0.992 71 I CA -0.089 61.309 61.300 0.163 0.000 1.154 71 I CB 0.887 38.993 38.000 0.176 0.000 1.315 71 I HN 0.652 nan 8.210 nan 0.000 0.448 72 A N 6.183 129.109 122.820 0.175 0.000 3.136 72 A HA 0.867 5.185 4.320 -0.003 0.000 0.299 72 A C -1.332 176.325 177.584 0.122 0.000 1.197 72 A CA -0.409 51.706 52.037 0.131 0.000 0.640 72 A CB 1.298 20.354 19.000 0.092 0.000 1.440 72 A HN 0.293 nan 8.150 nan 0.000 0.614 73 V N 1.182 121.121 119.914 0.042 0.000 2.487 73 V HA 0.571 4.689 4.120 -0.003 0.000 0.298 73 V C -0.651 175.401 176.094 -0.070 0.000 1.028 73 V CA -0.771 61.538 62.300 0.014 0.000 0.860 73 V CB 1.198 33.023 31.823 0.003 0.000 0.991 73 V HN 0.752 nan 8.190 nan 0.000 0.427 74 N N 3.172 121.852 118.700 -0.034 0.000 2.399 74 N HA 0.596 5.334 4.740 -0.003 0.000 0.295 74 N C -1.041 174.441 175.510 -0.047 0.000 1.048 74 N CA -0.511 52.496 53.050 -0.073 0.000 0.886 74 N CB 1.509 40.006 38.487 0.016 0.000 1.185 74 N HN 0.713 nan 8.380 nan 0.000 0.487 75 I N 4.054 124.596 120.570 -0.047 0.000 2.312 75 I HA 0.235 4.403 4.170 -0.003 0.000 0.290 75 I C -0.082 176.023 176.117 -0.020 0.000 1.008 75 I CA -0.780 60.502 61.300 -0.031 0.000 1.226 75 I CB 0.657 38.653 38.000 -0.008 0.000 1.371 75 I HN 0.368 nan 8.210 nan 0.000 0.468 76 L N 5.402 126.609 121.223 -0.027 0.000 2.483 76 L HA 0.143 4.481 4.340 -0.003 0.000 0.276 76 L C 0.097 176.982 176.870 0.026 0.000 1.213 76 L CA -0.367 54.467 54.840 -0.010 0.000 0.843 76 L CB -0.139 41.902 42.059 -0.030 0.000 1.107 76 L HN 0.457 nan 8.230 nan 0.000 0.487 77 D N 0.594 121.005 120.400 0.019 0.000 2.339 77 D HA 0.437 5.075 4.640 -0.003 0.000 0.245 77 D C -0.168 176.164 176.300 0.055 0.000 1.115 77 D CA 0.049 54.063 54.000 0.023 0.000 0.917 77 D CB 1.394 42.200 40.800 0.009 0.000 1.192 77 D HN 0.673 nan 8.370 nan 0.000 0.428 78 S N -0.590 115.141 115.700 0.052 0.000 2.651 78 S HA 0.397 4.865 4.470 -0.003 0.000 0.279 78 S C -0.564 174.056 174.600 0.033 0.000 1.148 78 S CA -1.138 57.118 58.200 0.093 0.000 0.837 78 S CB 1.586 64.925 63.200 0.231 0.000 1.138 78 S HN 0.293 nan 8.310 nan 0.000 0.478 79 E N 0.408 120.626 120.200 0.031 0.000 2.376 79 E HA 0.422 4.770 4.350 -0.003 0.000 0.266 79 E C -1.070 175.561 176.600 0.052 0.000 1.009 79 E CA -0.098 56.287 56.400 -0.025 0.000 0.902 79 E CB 0.854 30.422 29.700 -0.219 0.000 0.972 79 E HN 0.331 nan 8.360 nan 0.000 0.439 80 V N 4.921 124.872 119.914 0.062 0.000 2.777 80 V HA 0.256 4.374 4.120 -0.003 0.000 0.306 80 V C -0.323 175.828 176.094 0.095 0.000 1.112 80 V CA -0.709 61.600 62.300 0.015 0.000 0.917 80 V CB 1.945 33.695 31.823 -0.122 0.000 1.018 80 V HN 0.527 nan 8.190 nan 0.000 0.426 81 I N 3.831 124.432 120.570 0.052 0.000 2.371 81 I HA 0.394 4.562 4.170 -0.003 0.000 0.290 81 I C -0.518 175.589 176.117 -0.018 0.000 1.028 81 I CA -0.333 61.018 61.300 0.085 0.000 1.345 81 I CB 0.584 38.628 38.000 0.073 0.000 1.407 81 I HN 0.637 nan 8.210 nan 0.000 0.501 82 H N 6.290 125.400 119.070 0.067 0.000 2.595 82 H HA 0.507 5.061 4.556 -0.003 0.000 0.313 82 H C -0.344 175.036 175.328 0.086 0.000 1.023 82 H CA -0.351 55.736 56.048 0.066 0.000 1.218 82 H CB 1.113 30.900 29.762 0.042 0.000 1.403 82 H HN 0.424 nan 8.280 nan 0.000 0.477 83 I N 2.704 123.393 120.570 0.197 0.000 2.331 83 I HA 0.197 4.365 4.170 -0.003 0.000 0.292 83 I C -0.100 176.148 176.117 0.218 0.000 0.998 83 I CA -0.761 60.657 61.300 0.197 0.000 1.267 83 I CB 1.451 39.579 38.000 0.214 0.000 1.386 83 I HN 0.426 nan 8.210 nan 0.000 0.476 84 Q N 5.213 125.121 119.800 0.179 0.000 2.368 84 Q HA 0.570 4.908 4.340 -0.003 0.000 0.263 84 Q C -0.652 175.467 176.000 0.198 0.000 1.009 84 Q CA -0.395 55.514 55.803 0.176 0.000 0.818 84 Q CB 1.688 30.493 28.738 0.111 0.000 1.239 84 Q HN 0.786 nan 8.270 nan 0.000 0.464 85 A N 3.660 126.659 122.820 0.299 0.000 2.371 85 A HA 0.326 4.644 4.320 -0.003 0.000 0.257 85 A C 0.293 178.046 177.584 0.281 0.000 1.089 85 A CA -0.161 52.078 52.037 0.338 0.000 0.794 85 A CB 0.305 19.598 19.000 0.488 0.000 1.029 85 A HN 0.922 nan 8.150 nan 0.000 0.488 86 K N 0.208 120.725 120.400 0.195 0.000 2.358 86 K HA 0.259 4.577 4.320 -0.003 0.000 0.197 86 K C -0.021 176.635 176.600 0.092 0.000 1.025 86 K CA 0.641 56.972 56.287 0.072 0.000 1.104 86 K CB 0.120 32.646 32.500 0.044 0.000 0.855 86 K HN 0.793 nan 8.250 nan 0.000 0.531 87 S N -1.446 114.456 115.700 0.337 0.000 2.580 87 S HA 0.116 4.584 4.470 -0.003 0.000 0.281 87 S C 0.633 175.493 174.600 0.432 0.000 1.129 87 S CA -0.704 57.740 58.200 0.408 0.000 0.862 87 S CB 1.153 64.462 63.200 0.181 0.000 1.090 87 S HN -0.157 nan 8.310 nan 0.000 0.451 88 V N 1.789 121.910 119.914 0.344 0.000 2.380 88 V HA -0.203 3.915 4.120 -0.003 0.000 0.251 88 V C 3.036 179.162 176.094 0.053 0.000 1.063 88 V CA 2.640 64.985 62.300 0.076 0.000 1.055 88 V CB -1.972 29.873 31.823 0.038 0.000 0.657 88 V HN 1.093 nan 8.190 nan 0.000 0.455 89 A N 0.081 122.947 122.820 0.076 0.000 1.851 89 A HA -0.326 3.992 4.320 -0.003 0.000 0.216 89 A C 2.307 179.916 177.584 0.041 0.000 1.195 89 A CA 2.237 54.298 52.037 0.041 0.000 0.622 89 A CB -0.697 18.328 19.000 0.041 0.000 0.831 89 A HN 0.616 nan 8.150 nan 0.000 0.444 90 E N -0.428 119.820 120.200 0.080 0.000 2.086 90 E HA -0.195 4.154 4.350 -0.003 0.000 0.200 90 E C 1.893 178.526 176.600 0.056 0.000 1.012 90 E CA 1.801 58.249 56.400 0.080 0.000 0.812 90 E CB -0.298 29.476 29.700 0.122 0.000 0.743 90 E HN 0.278 nan 8.360 nan 0.000 0.453 91 V N 1.147 121.100 119.914 0.064 0.000 2.233 91 V HA -0.395 3.724 4.120 -0.003 0.000 0.252 91 V C 2.444 178.488 176.094 -0.083 0.000 1.063 91 V CA 2.315 64.606 62.300 -0.015 0.000 1.032 91 V CB -1.038 30.760 31.823 -0.042 0.000 0.645 91 V HN 0.556 nan 8.190 nan 0.000 0.446 92 A N -0.857 121.934 122.820 -0.049 0.000 1.883 92 A HA -0.309 4.010 4.320 -0.003 0.000 0.217 92 A C 2.243 179.814 177.584 -0.022 0.000 1.186 92 A CA 2.426 54.434 52.037 -0.049 0.000 0.624 92 A CB -0.575 18.401 19.000 -0.041 0.000 0.822 92 A HN 0.576 nan 8.150 nan 0.000 0.444 93 K N -0.279 120.115 120.400 -0.011 0.000 1.980 93 K HA -0.212 4.107 4.320 -0.003 0.000 0.223 93 K C 1.746 178.360 176.600 0.024 0.000 1.052 93 K CA 2.184 58.483 56.287 0.020 0.000 0.974 93 K CB -0.559 31.949 32.500 0.014 0.000 0.734 93 K HN 0.460 nan 8.250 nan 0.000 0.447 94 I N 0.756 121.314 120.570 -0.020 0.000 2.203 94 I HA -0.551 3.617 4.170 -0.003 0.000 0.237 94 I C 2.639 178.690 176.117 -0.111 0.000 0.993 94 I CA 1.979 63.238 61.300 -0.068 0.000 1.277 94 I CB -0.740 37.192 38.000 -0.113 0.000 0.984 94 I HN 0.487 nan 8.210 nan 0.000 0.402 95 C N -0.763 118.441 119.300 -0.159 0.000 2.442 95 C HA -0.217 4.242 4.460 -0.003 0.000 0.279 95 C C 2.744 177.678 174.990 -0.093 0.000 1.237 95 C CA 0.915 59.819 59.018 -0.190 0.000 1.722 95 C CB -1.087 26.514 27.740 -0.231 0.000 2.056 95 C HN 0.549 nan 8.230 nan 0.000 0.469 96 Y N 1.977 122.195 120.300 -0.136 0.000 2.014 96 Y HA -0.280 4.271 4.550 0.001 0.000 0.272 96 Y C 2.592 178.424 175.900 -0.113 0.000 1.164 96 Y CA 2.275 60.309 58.100 -0.109 0.000 1.114 96 Y CB -0.586 37.823 38.460 -0.085 0.000 0.961 96 Y HN 0.354 nan 8.280 nan 0.000 0.489 97 E N 0.270 120.462 120.200 -0.013 0.000 2.049 97 E HA -0.265 4.084 4.350 -0.003 0.000 0.198 97 E C 2.334 178.822 176.600 -0.187 0.000 1.007 97 E CA 2.114 58.450 56.400 -0.106 0.000 0.809 97 E CB -0.461 29.236 29.700 -0.004 0.000 0.749 97 E HN 0.615 nan 8.360 nan 0.000 0.450 98 I N 0.402 120.882 120.570 -0.150 0.000 2.113 98 I HA -0.202 3.966 4.170 -0.003 0.000 0.238 98 I C 2.610 178.614 176.117 -0.189 0.000 1.070 98 I CA 1.307 62.517 61.300 -0.150 0.000 1.332 98 I CB -0.767 37.153 38.000 -0.134 0.000 1.044 98 I HN 0.160 nan 8.210 nan 0.000 0.402 99 G N 0.469 109.146 108.800 -0.205 0.000 2.499 99 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.221 99 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.221 99 G C 1.416 176.140 174.900 -0.293 0.000 1.109 99 G CA 1.155 46.134 45.100 -0.201 0.000 0.749 99 G HN 0.306 nan 8.290 nan 0.000 0.568 100 N N 0.264 118.709 118.700 -0.424 0.000 2.207 100 N HA -0.040 4.698 4.740 -0.003 0.000 0.182 100 N C 2.172 177.324 175.510 -0.597 0.000 1.020 100 N CA 0.679 53.390 53.050 -0.565 0.000 0.858 100 N CB -0.264 37.849 38.487 -0.624 0.000 0.991 100 N HN 0.144 nan 8.380 nan 0.000 0.427 101 R N -0.023 120.264 120.500 -0.356 0.000 2.170 101 R HA -0.133 4.206 4.340 -0.003 0.000 0.242 101 R C 0.166 176.396 176.300 -0.116 0.000 1.145 101 R CA 1.529 57.498 56.100 -0.218 0.000 0.984 101 R CB -0.391 29.829 30.300 -0.133 0.000 0.869 101 R HN 0.391 nan 8.270 nan 0.000 0.455 102 H N -4.555 114.457 119.070 -0.097 0.000 3.844 102 H HA -0.133 4.421 4.556 -0.002 0.000 0.156 102 H C 0.289 175.587 175.328 -0.051 0.000 0.843 102 H CA 0.632 56.636 56.048 -0.074 0.000 1.249 102 H CB -2.123 27.603 29.762 -0.060 0.000 0.886 102 H HN 0.403 nan 8.280 nan 0.000 0.444 103 A N 0.934 123.785 122.820 0.052 0.000 2.433 103 A HA 0.589 4.907 4.320 -0.003 0.000 0.250 103 A C 0.898 178.485 177.584 0.006 0.000 1.113 103 A CA 0.634 52.688 52.037 0.029 0.000 0.794 103 A CB 0.190 19.186 19.000 -0.007 0.000 1.067 103 A HN 0.783 nan 8.150 nan 0.000 0.510 104 A N -0.842 121.985 122.820 0.010 0.000 2.374 104 A HA 0.691 5.009 4.320 -0.003 0.000 0.317 104 A C -1.043 176.488 177.584 -0.089 0.000 1.094 104 A CA -0.429 51.592 52.037 -0.027 0.000 0.765 104 A CB 1.165 20.213 19.000 0.081 0.000 1.268 104 A HN 1.380 nan 8.150 nan 0.000 0.438 105 L N 1.250 122.322 121.223 -0.252 0.000 2.431 105 L HA 0.719 5.057 4.340 -0.003 0.000 0.266 105 L C -1.816 174.809 176.870 -0.408 0.000 0.978 105 L CA -0.685 54.030 54.840 -0.210 0.000 0.822 105 L CB 1.557 43.483 42.059 -0.222 0.000 1.310 105 L HN 0.675 nan 8.230 nan 0.000 0.409 106 Y N 3.021 123.259 120.300 -0.102 0.000 2.425 106 Y HA 0.531 5.080 4.550 -0.003 0.000 0.344 106 Y C -0.659 175.272 175.900 0.052 0.000 0.969 106 Y CA -0.644 57.404 58.100 -0.087 0.000 1.052 106 Y CB 1.692 40.100 38.460 -0.086 0.000 1.215 106 Y HN 0.408 nan 8.280 nan 0.000 0.451 107 Y N 1.241 121.689 120.300 0.247 0.000 2.457 107 Y HA 0.325 4.873 4.550 -0.004 0.000 0.341 107 Y C 1.000 176.868 175.900 -0.052 0.000 1.240 107 Y CA 0.344 58.486 58.100 0.070 0.000 1.437 107 Y CB 0.328 38.809 38.460 0.036 0.000 1.328 107 Y HN 0.747 nan 8.280 nan 0.000 0.588 108 G N 0.498 109.249 108.800 -0.081 0.000 2.782 108 G HA2 0.441 4.399 3.960 -0.003 0.000 0.201 108 G HA3 0.441 4.399 3.960 -0.003 0.000 0.201 108 G C 0.772 175.652 174.900 -0.034 0.000 1.374 108 G CA 0.198 45.261 45.100 -0.062 0.000 1.039 108 G HN 0.612 nan 8.290 nan 0.000 0.576 109 E N -0.779 119.410 120.200 -0.018 0.000 2.030 109 E HA 0.188 4.536 4.350 -0.003 0.000 0.189 109 E C 1.760 178.345 176.600 -0.025 0.000 0.974 109 E CA 1.236 57.631 56.400 -0.008 0.000 0.807 109 E CB -0.711 28.995 29.700 0.011 0.000 0.771 109 E HN 0.962 nan 8.360 nan 0.000 0.451 110 S N -0.779 114.909 115.700 -0.021 0.000 2.578 110 S HA 0.284 4.753 4.470 -0.003 0.000 0.283 110 S C 1.097 175.688 174.600 -0.015 0.000 1.195 110 S CA 0.237 58.438 58.200 0.002 0.000 1.050 110 S CB 1.824 65.047 63.200 0.039 0.000 1.012 110 S HN 0.476 nan 8.310 nan 0.000 0.511 111 Q N 0.345 120.160 119.800 0.025 0.000 2.265 111 Q HA -0.269 4.069 4.340 -0.003 0.000 0.219 111 Q C 0.256 176.218 176.000 -0.064 0.000 1.031 111 Q CA 2.395 58.212 55.803 0.023 0.000 0.949 111 Q CB -0.370 28.487 28.738 0.198 0.000 1.022 111 Q HN 0.880 nan 8.270 nan 0.000 0.419 112 F N -0.198 119.695 119.950 -0.095 0.000 2.639 112 F HA 0.343 4.867 4.527 -0.005 0.000 0.302 112 F C 0.405 176.143 175.800 -0.104 0.000 1.097 112 F CA -0.096 57.897 58.000 -0.012 0.000 1.294 112 F CB 0.673 39.704 39.000 0.052 0.000 1.027 112 F HN -0.044 nan 8.300 nan 0.000 0.550 113 E N 0.304 120.369 120.200 -0.224 0.000 2.204 113 E HA 0.494 4.842 4.350 -0.003 0.000 0.276 113 E C -1.350 174.863 176.600 -0.646 0.000 0.974 113 E CA -0.318 55.961 56.400 -0.201 0.000 0.815 113 E CB 1.429 31.098 29.700 -0.053 0.000 1.119 113 E HN -0.003 nan 8.360 nan 0.000 0.393 114 F N 1.325 121.339 119.950 0.106 0.000 2.619 114 F HA 0.409 4.934 4.527 -0.003 0.000 0.308 114 F C -0.327 175.465 175.800 -0.014 0.000 1.097 114 F CA -0.912 57.122 58.000 0.056 0.000 0.953 114 F CB 1.920 40.940 39.000 0.033 0.000 1.287 114 F HN 0.107 nan 8.300 nan 0.000 0.446 115 K N 1.340 121.844 120.400 0.174 0.000 2.471 115 K HA 0.630 4.948 4.320 -0.003 0.000 0.252 115 K C -1.087 175.532 176.600 0.031 0.000 0.938 115 K CA -0.753 55.498 56.287 -0.060 0.000 0.796 115 K CB 2.563 34.926 32.500 -0.229 0.000 1.161 115 K HN 0.640 nan 8.250 nan 0.000 0.425 116 T N 2.081 116.610 114.554 -0.042 0.000 2.906 116 T HA 0.479 4.827 4.350 -0.003 0.000 0.295 116 T C -2.777 171.865 174.700 -0.097 0.000 1.061 116 T CA -2.322 59.764 62.100 -0.022 0.000 1.000 116 T CB 1.486 70.347 68.868 -0.012 0.000 1.103 116 T HN 0.118 nan 8.240 nan 0.000 0.486 117 P HA 0.094 nan 4.420 nan 0.000 0.266 117 P C -0.861 176.497 177.300 0.097 0.000 1.186 117 P CA -0.044 63.024 63.100 -0.053 0.000 0.767 117 P CB 0.041 31.776 31.700 0.058 0.000 0.820 118 F N 3.184 123.137 119.950 0.005 0.000 2.467 118 F HA 0.345 4.870 4.527 -0.003 0.000 0.362 118 F C 0.307 176.141 175.800 0.056 0.000 1.090 118 F CA 0.095 58.114 58.000 0.031 0.000 1.202 118 F CB 0.300 39.323 39.000 0.039 0.000 1.113 118 F HN 0.266 nan 8.300 nan 0.000 0.541 119 E N 3.592 123.427 120.200 -0.609 0.000 2.433 119 E HA 0.262 4.611 4.350 -0.003 0.000 0.273 119 E C 0.316 176.356 176.600 -0.934 0.000 0.950 119 E CA -0.617 55.362 56.400 -0.702 0.000 0.796 119 E CB 1.855 31.413 29.700 -0.238 0.000 1.330 119 E HN 0.614 nan 8.360 nan 0.000 0.455 120 K N 0.818 120.862 120.400 -0.593 0.000 2.044 120 K HA 0.061 4.379 4.320 -0.003 0.000 0.204 120 K C -1.168 175.307 176.600 -0.209 0.000 1.049 120 K CA 1.101 57.178 56.287 -0.350 0.000 0.945 120 K CB -0.827 31.575 32.500 -0.163 0.000 0.724 120 K HN 0.201 nan 8.250 nan 0.000 0.440 121 P HA -0.170 nan 4.420 nan 0.000 0.216 121 P C 0.980 178.218 177.300 -0.104 0.000 1.154 121 P CA 1.716 64.756 63.100 -0.101 0.000 0.865 121 P CB -0.126 31.525 31.700 -0.081 0.000 0.789 122 T N -0.529 113.942 114.554 -0.138 0.000 2.706 122 T HA -0.064 4.284 4.350 -0.003 0.000 0.255 122 T C 1.651 176.290 174.700 -0.101 0.000 1.048 122 T CA 0.595 62.627 62.100 -0.113 0.000 1.153 122 T CB -1.022 67.775 68.868 -0.119 0.000 0.865 122 T HN -0.068 nan 8.240 nan 0.000 0.414 123 L N 1.979 123.115 121.223 -0.145 0.000 1.991 123 L HA -0.200 4.138 4.340 -0.003 0.000 0.221 123 L C 2.590 179.428 176.870 -0.052 0.000 1.079 123 L CA 2.356 57.144 54.840 -0.087 0.000 0.778 123 L CB -1.572 40.417 42.059 -0.117 0.000 0.893 123 L HN 0.303 nan 8.230 nan 0.000 0.437 124 A N -0.579 122.200 122.820 -0.068 0.000 1.870 124 A HA -0.357 3.961 4.320 -0.003 0.000 0.219 124 A C 2.339 179.904 177.584 -0.031 0.000 1.286 124 A CA 2.789 54.801 52.037 -0.042 0.000 0.682 124 A CB -1.522 17.449 19.000 -0.049 0.000 0.844 124 A HN 0.596 nan 8.150 nan 0.000 0.460 125 L N -0.483 120.716 121.223 -0.040 0.000 2.011 125 L HA -0.275 4.064 4.340 -0.003 0.000 0.225 125 L C 2.415 179.275 176.870 -0.017 0.000 1.084 125 L CA 2.589 57.410 54.840 -0.031 0.000 0.791 125 L CB -0.438 41.596 42.059 -0.042 0.000 0.898 125 L HN 0.487 nan 8.230 nan 0.000 0.440 126 L N -0.828 120.385 121.223 -0.016 0.000 2.261 126 L HA -0.228 4.110 4.340 -0.003 0.000 0.216 126 L C 2.374 179.251 176.870 0.011 0.000 1.114 126 L CA 1.551 56.392 54.840 0.002 0.000 0.777 126 L CB -0.585 41.479 42.059 0.009 0.000 0.910 126 L HN 0.402 nan 8.230 nan 0.000 0.440 127 E N -0.538 119.666 120.200 0.007 0.000 2.250 127 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 127 E C 1.724 178.330 176.600 0.009 0.000 0.986 127 E CA 0.126 56.533 56.400 0.012 0.000 0.849 127 E CB 0.139 29.846 29.700 0.013 0.000 0.797 127 E HN 0.222 nan 8.360 nan 0.000 0.482 128 K N 0.778 121.179 120.400 0.003 0.000 2.569 128 K HA 0.019 4.338 4.320 -0.003 0.000 0.193 128 K C 0.822 177.425 176.600 0.005 0.000 1.026 128 K CA 0.285 56.573 56.287 0.002 0.000 1.093 128 K CB 0.258 32.756 32.500 -0.003 0.000 0.849 128 K HN 0.146 nan 8.250 nan 0.000 0.509 129 L N -1.856 119.373 121.223 0.009 0.000 3.076 129 L HA 0.222 4.560 4.340 -0.003 0.000 0.271 129 L C 0.707 177.589 176.870 0.019 0.000 1.152 129 L CA 0.181 55.029 54.840 0.014 0.000 0.996 129 L CB 0.939 43.007 42.059 0.014 0.000 1.453 129 L HN 0.224 nan 8.230 nan 0.000 0.571 130 G N 2.097 110.909 108.800 0.020 0.000 2.333 130 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.296 130 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.296 130 G C -0.120 174.799 174.900 0.033 0.000 1.059 130 G CA 0.241 45.356 45.100 0.024 0.000 1.050 130 G HN 0.083 nan 8.290 nan 0.000 0.508 131 V N -0.098 119.839 119.914 0.039 0.000 2.743 131 V HA 0.628 4.746 4.120 -0.003 0.000 0.301 131 V C 0.626 176.753 176.094 0.055 0.000 1.057 131 V CA -0.338 61.994 62.300 0.053 0.000 1.006 131 V CB 1.739 33.602 31.823 0.066 0.000 1.024 131 V HN 0.816 nan 8.190 nan 0.000 0.473 132 Q N 2.985 122.822 119.800 0.062 0.000 2.293 132 Q HA 0.594 4.932 4.340 -0.003 0.000 0.251 132 Q C -0.541 175.507 176.000 0.080 0.000 0.930 132 Q CA -0.222 55.618 55.803 0.061 0.000 0.893 132 Q CB 0.849 29.617 28.738 0.050 0.000 1.215 132 Q HN 0.982 nan 8.270 nan 0.000 0.425 133 N N 0.045 118.793 118.700 0.079 0.000 3.116 133 N HA 0.621 5.359 4.740 -0.003 0.000 0.244 133 N C -1.589 173.978 175.510 0.094 0.000 1.485 133 N CA -1.211 51.901 53.050 0.104 0.000 0.884 133 N CB 1.482 40.034 38.487 0.109 0.000 1.415 133 N HN 0.611 nan 8.380 nan 0.000 0.524 134 R N -0.207 120.365 120.500 0.120 0.000 2.673 134 R HA 0.608 4.947 4.340 -0.003 0.000 0.281 134 R C -1.417 174.972 176.300 0.149 0.000 0.991 134 R CA -1.039 55.118 56.100 0.095 0.000 0.896 134 R CB 2.465 32.785 30.300 0.034 0.000 1.201 134 R HN 0.434 nan 8.270 nan 0.000 0.457 135 V N 4.203 124.194 119.914 0.129 0.000 2.406 135 V HA 0.452 4.571 4.120 -0.003 0.000 0.272 135 V C -0.068 176.093 176.094 0.112 0.000 1.043 135 V CA -0.480 61.916 62.300 0.160 0.000 0.915 135 V CB 0.478 32.399 31.823 0.164 0.000 0.988 135 V HN 0.490 nan 8.190 nan 0.000 0.466 136 L N 2.851 124.172 121.223 0.163 0.000 2.350 136 L HA 0.632 4.971 4.340 -0.003 0.000 0.260 136 L C -0.029 176.891 176.870 0.085 0.000 1.015 136 L CA -0.574 54.316 54.840 0.083 0.000 0.821 136 L CB 2.255 44.306 42.059 -0.014 0.000 1.370 136 L HN 0.561 nan 8.230 nan 0.000 0.416 137 S N 0.591 116.309 115.700 0.030 0.000 2.525 137 S HA 0.693 5.161 4.470 -0.003 0.000 0.278 137 S C -0.556 174.066 174.600 0.037 0.000 1.234 137 S CA -0.143 58.070 58.200 0.021 0.000 1.058 137 S CB 0.929 64.126 63.200 -0.004 0.000 0.983 137 S HN 0.631 nan 8.310 nan 0.000 0.495 138 S N 2.750 118.469 115.700 0.032 0.000 2.586 138 S HA 0.357 4.825 4.470 -0.003 0.000 0.277 138 S C -1.529 173.052 174.600 -0.032 0.000 1.131 138 S CA -0.812 57.407 58.200 0.032 0.000 0.848 138 S CB 0.930 64.216 63.200 0.143 0.000 1.091 138 S HN 0.771 nan 8.310 nan 0.000 0.453 139 K N 1.574 121.949 120.400 -0.042 0.000 2.126 139 K HA 0.623 4.941 4.320 -0.003 0.000 0.257 139 K C -0.972 175.523 176.600 -0.175 0.000 1.007 139 K CA -0.339 55.901 56.287 -0.079 0.000 0.928 139 K CB 0.590 33.061 32.500 -0.048 0.000 1.013 139 K HN 0.534 nan 8.250 nan 0.000 0.473 140 L N 3.138 124.213 121.223 -0.248 0.000 2.462 140 L HA 0.199 4.538 4.340 -0.003 0.000 0.255 140 L C -0.907 175.793 176.870 -0.284 0.000 1.076 140 L CA -0.845 53.695 54.840 -0.499 0.000 0.920 140 L CB 1.360 42.834 42.059 -0.975 0.000 1.214 140 L HN 0.614 nan 8.230 nan 0.000 0.472 141 D N 0.580 120.922 120.400 -0.097 0.000 2.533 141 D HA -0.022 4.616 4.640 -0.003 0.000 0.236 141 D C 1.226 177.640 176.300 0.189 0.000 1.137 141 D CA 0.507 54.534 54.000 0.046 0.000 0.867 141 D CB 1.339 42.178 40.800 0.064 0.000 1.170 141 D HN 0.309 nan 8.370 nan 0.000 0.474 142 S N 2.535 118.351 115.700 0.192 0.000 2.440 142 S HA -0.217 4.251 4.470 -0.003 0.000 0.238 142 S C 1.686 176.415 174.600 0.214 0.000 1.010 142 S CA 1.143 59.497 58.200 0.256 0.000 0.972 142 S CB -0.061 63.243 63.200 0.173 0.000 0.774 142 S HN 0.620 nan 8.310 nan 0.000 0.501 143 K N 1.420 121.921 120.400 0.170 0.000 2.228 143 K HA -0.020 4.299 4.320 -0.003 0.000 0.202 143 K C 0.843 177.555 176.600 0.188 0.000 1.051 143 K CA 1.167 57.540 56.287 0.143 0.000 0.960 143 K CB -0.202 32.358 32.500 0.100 0.000 0.743 143 K HN 0.308 nan 8.250 nan 0.000 0.458 144 E N 1.237 121.592 120.200 0.259 0.000 2.419 144 E HA 0.087 4.436 4.350 -0.003 0.000 0.190 144 E C 0.009 176.755 176.600 0.243 0.000 1.040 144 E CA -0.387 56.215 56.400 0.337 0.000 0.900 144 E CB 0.298 30.194 29.700 0.328 0.000 1.054 144 E HN 0.163 nan 8.360 nan 0.000 0.462 145 R N 1.342 121.871 120.500 0.049 0.000 2.615 145 R HA 0.264 4.602 4.340 -0.003 0.000 0.270 145 R C -0.480 175.602 176.300 -0.364 0.000 1.081 145 R CA -0.247 55.547 56.100 -0.510 0.000 1.154 145 R CB 0.561 30.601 30.300 -0.434 0.000 1.063 145 R HN 0.153 nan 8.270 nan 0.000 0.519 146 L N 2.504 123.426 121.223 -0.501 0.000 2.307 146 L HA 0.209 4.548 4.340 -0.003 0.000 0.282 146 L C 1.666 178.405 176.870 -0.217 0.000 1.051 146 L CA -0.407 54.212 54.840 -0.369 0.000 0.804 146 L CB 1.987 43.783 42.059 -0.438 0.000 1.197 146 L HN 0.903 nan 8.230 nan 0.000 0.431 147 T N -0.246 114.238 114.554 -0.116 0.000 2.735 147 T HA 0.054 4.403 4.350 -0.003 0.000 0.256 147 T C 0.737 175.406 174.700 -0.052 0.000 1.042 147 T CA 0.066 62.127 62.100 -0.064 0.000 1.147 147 T CB 0.085 68.944 68.868 -0.016 0.000 0.865 147 T HN 0.296 nan 8.240 nan 0.000 0.421 148 V N 0.632 120.521 119.914 -0.043 0.000 3.471 148 V HA -0.002 4.116 4.120 -0.003 0.000 0.497 148 V C -0.315 175.773 176.094 -0.010 0.000 0.682 148 V CA 0.349 62.635 62.300 -0.024 0.000 2.046 148 V CB -0.667 31.144 31.823 -0.021 0.000 2.481 148 V HN 1.033 nan 8.190 nan 0.000 0.506 149 S N 0.000 115.697 115.700 -0.005 0.000 2.498 149 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 149 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 149 S CB 0.000 63.202 63.200 0.003 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517