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 3h96_1_C DATA FIRST_RESID 5 DATA SEQUENCE EDWNSQVIQE FRANGGRVGG NFEGAPXVLV HHVGRKTGKA AVTPXXYLPS DATA SEQUENCE DDDPGTIYVF ASKAGAASNP AWYYNLTTAG TAQVEVGTET YAVGVTEVTG DATA SEQUENCE EDRDRIYSEQ ARRYPGFADY EKKTAGIRTI PVLALTRT 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.687 176.600 0.145 0.000 1.382 5 E CA 0.000 56.508 56.400 0.180 0.000 0.976 5 E CB 0.000 29.773 29.700 0.121 0.000 0.812 6 D N -0.217 120.267 120.400 0.139 0.000 2.106 6 D HA -0.116 4.524 4.640 -0.000 0.000 0.191 6 D C 1.670 178.062 176.300 0.154 0.000 0.997 6 D CA 2.068 56.140 54.000 0.120 0.000 0.834 6 D CB -0.412 40.460 40.800 0.119 0.000 0.956 6 D HN 0.567 nan 8.370 nan 0.000 0.448 7 W N 1.242 122.561 121.300 0.033 0.000 2.318 7 W HA -0.254 4.406 4.660 0.000 0.000 0.313 7 W C 2.235 178.786 176.519 0.054 0.000 1.221 7 W CA 2.073 59.446 57.345 0.046 0.000 1.266 7 W CB -0.759 28.731 29.460 0.050 0.000 1.150 7 W HN -0.028 nan 8.180 nan 0.000 0.496 8 N N 0.122 118.965 118.700 0.239 0.000 2.043 8 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 8 N C 2.103 177.519 175.510 -0.157 0.000 1.037 8 N CA 3.014 56.064 53.050 -0.001 0.000 0.851 8 N CB -0.738 37.859 38.487 0.183 0.000 1.027 8 N HN 0.248 nan 8.380 nan 0.000 0.422 9 S N -0.448 115.212 115.700 -0.066 0.000 2.383 9 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 9 S C 1.897 176.429 174.600 -0.113 0.000 1.030 9 S CA 1.110 59.262 58.200 -0.080 0.000 1.002 9 S CB -0.632 62.550 63.200 -0.031 0.000 0.829 9 S HN 0.443 nan 8.310 nan 0.000 0.467 10 Q N 0.532 120.250 119.800 -0.136 0.000 2.084 10 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 10 Q C 2.424 178.300 176.000 -0.207 0.000 0.978 10 Q CA 1.671 57.387 55.803 -0.144 0.000 0.844 10 Q CB -0.461 28.200 28.738 -0.128 0.000 0.898 10 Q HN 0.517 nan 8.270 nan 0.000 0.426 11 V N 0.885 120.565 119.914 -0.390 0.000 2.295 11 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 11 V C 2.121 178.096 176.094 -0.198 0.000 1.049 11 V CA 1.600 63.673 62.300 -0.378 0.000 1.024 11 V CB -0.455 30.938 31.823 -0.717 0.000 0.648 11 V HN 0.339 nan 8.190 nan 0.000 0.447 12 I N -0.192 120.251 120.570 -0.211 0.000 2.127 12 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 12 I C 2.703 178.806 176.117 -0.023 0.000 1.075 12 I CA 2.167 63.380 61.300 -0.144 0.000 1.334 12 I CB -0.453 37.447 38.000 -0.167 0.000 1.040 12 I HN 0.392 nan 8.210 nan 0.000 0.405 13 Q N 0.881 120.657 119.800 -0.039 0.000 2.077 13 Q HA -0.322 4.018 4.340 -0.000 0.000 0.206 13 Q C 2.165 178.179 176.000 0.025 0.000 0.989 13 Q CA 2.308 58.109 55.803 -0.003 0.000 0.853 13 Q CB -0.153 28.573 28.738 -0.020 0.000 0.907 13 Q HN 0.538 nan 8.270 nan 0.000 0.418 14 E N -0.599 119.606 120.200 0.008 0.000 2.072 14 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 14 E C 1.790 178.422 176.600 0.054 0.000 0.985 14 E CA 0.999 57.410 56.400 0.017 0.000 0.801 14 E CB -0.339 29.362 29.700 0.001 0.000 0.750 14 E HN 0.479 nan 8.360 nan 0.000 0.452 15 F N 1.479 121.379 119.950 -0.084 0.000 2.063 15 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 15 F C 2.308 178.080 175.800 -0.047 0.000 1.109 15 F CA 1.917 59.872 58.000 -0.075 0.000 1.212 15 F CB 0.019 38.953 39.000 -0.110 0.000 0.973 15 F HN -0.101 nan 8.300 nan 0.000 0.480 16 R N -0.354 120.307 120.500 0.270 0.000 2.236 16 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 16 R C 1.979 178.299 176.300 0.033 0.000 1.036 16 R CA 0.652 56.853 56.100 0.169 0.000 1.001 16 R CB -0.335 30.066 30.300 0.168 0.000 0.896 16 R HN 0.375 nan 8.270 nan 0.000 0.464 17 A N 0.338 123.164 122.820 0.009 0.000 2.238 17 A HA 0.076 4.396 4.320 -0.000 0.000 0.210 17 A C 0.772 178.330 177.584 -0.044 0.000 1.179 17 A CA 0.402 52.431 52.037 -0.013 0.000 0.827 17 A CB 0.302 19.299 19.000 -0.005 0.000 0.856 17 A HN 0.159 nan 8.150 nan 0.000 0.488 18 N N -0.367 118.279 118.700 -0.090 0.000 2.433 18 N HA 0.193 4.933 4.740 -0.000 0.000 0.270 18 N C 0.587 175.992 175.510 -0.175 0.000 1.354 18 N CA 0.579 53.564 53.050 -0.109 0.000 0.889 18 N CB 0.852 39.285 38.487 -0.091 0.000 1.285 18 N HN 0.431 nan 8.380 nan 0.000 0.503 19 G N 1.004 109.691 108.800 -0.189 0.000 2.323 19 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 19 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 19 G C 0.870 175.515 174.900 -0.424 0.000 1.040 19 G CA 0.768 45.734 45.100 -0.223 0.000 0.942 19 G HN 0.749 nan 8.290 nan 0.000 0.506 20 G N -1.900 106.377 108.800 -0.872 0.000 2.165 20 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.226 20 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.226 20 G C 0.119 174.458 174.900 -0.935 0.000 1.035 20 G CA 0.679 44.734 45.100 -1.742 0.000 0.744 20 G HN 1.163 nan 8.290 nan 0.000 0.501 21 R N -1.258 118.917 120.500 -0.543 0.000 2.744 21 R HA 0.772 5.112 4.340 -0.000 0.000 0.279 21 R C -0.896 175.356 176.300 -0.079 0.000 0.977 21 R CA -0.900 55.084 56.100 -0.194 0.000 0.906 21 R CB 2.794 33.023 30.300 -0.118 0.000 1.197 21 R HN 0.155 nan 8.270 nan 0.000 0.463 22 V N 0.798 120.729 119.914 0.027 0.000 2.841 22 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 22 V C 0.393 176.582 176.094 0.158 0.000 1.090 22 V CA -0.700 61.659 62.300 0.099 0.000 0.930 22 V CB 2.106 34.004 31.823 0.126 0.000 1.014 22 V HN 0.998 nan 8.190 nan 0.000 0.425 23 G N 1.143 110.025 108.800 0.137 0.000 2.666 23 G HA2 0.632 4.592 3.960 -0.000 0.000 0.207 23 G HA3 0.632 4.592 3.960 -0.000 0.000 0.207 23 G C 0.756 175.750 174.900 0.157 0.000 1.481 23 G CA 0.361 45.538 45.100 0.128 0.000 1.071 23 G HN 1.706 nan 8.290 nan 0.000 0.572 24 G N 0.148 109.009 108.800 0.101 0.000 2.614 24 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 24 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 24 G C 1.113 176.032 174.900 0.032 0.000 1.270 24 G CA 0.811 45.953 45.100 0.070 0.000 0.988 24 G HN 0.702 nan 8.290 nan 0.000 0.551 25 N N 0.175 118.827 118.700 -0.080 0.000 2.443 25 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 25 N C 1.701 177.110 175.510 -0.168 0.000 1.037 25 N CA 1.333 54.268 53.050 -0.192 0.000 0.896 25 N CB -0.261 37.986 38.487 -0.400 0.000 0.959 25 N HN 0.381 nan 8.380 nan 0.000 0.442 26 F N 0.789 120.795 119.950 0.093 0.000 2.727 26 F HA 0.200 4.728 4.527 0.000 0.000 0.302 26 F C 1.072 176.907 175.800 0.058 0.000 1.097 26 F CA -0.675 57.362 58.000 0.062 0.000 1.330 26 F CB -0.267 38.781 39.000 0.080 0.000 1.084 26 F HN -0.140 nan 8.300 nan 0.000 0.578 27 E N 1.044 121.375 120.200 0.217 0.000 2.694 27 E HA 0.040 4.390 4.350 -0.000 0.000 0.250 27 E C 1.418 178.113 176.600 0.157 0.000 0.963 27 E CA 1.176 57.668 56.400 0.153 0.000 0.949 27 E CB 0.244 30.008 29.700 0.107 0.000 0.911 27 E HN 0.606 nan 8.360 nan 0.000 0.500 28 G N 2.826 111.698 108.800 0.121 0.000 2.212 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 28 G C 0.369 175.352 174.900 0.139 0.000 0.978 28 G CA 0.462 45.629 45.100 0.111 0.000 0.632 28 G HN 0.873 nan 8.290 nan 0.000 0.537 29 A N 0.480 123.393 122.820 0.156 0.000 2.302 29 A HA 0.813 5.133 4.320 -0.000 0.000 0.285 29 A C -0.929 176.644 177.584 -0.019 0.000 1.105 29 A CA -0.588 51.519 52.037 0.118 0.000 0.816 29 A CB 0.419 19.430 19.000 0.019 0.000 1.067 29 A HN 0.247 nan 8.150 nan 0.000 0.489 33 L N 6.377 127.257 121.223 -0.572 0.000 2.257 33 L HA 0.616 4.956 4.340 -0.000 0.000 0.290 33 L C -0.379 176.305 176.870 -0.311 0.000 1.044 33 L CA -0.788 53.709 54.840 -0.572 0.000 0.810 33 L CB 1.563 43.144 42.059 -0.796 0.000 1.193 33 L HN 0.480 nan 8.230 nan 0.000 0.425 34 V N 2.641 122.390 119.914 -0.275 0.000 2.394 34 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 34 V C -0.356 175.731 176.094 -0.013 0.000 1.031 34 V CA -0.650 61.556 62.300 -0.156 0.000 0.881 34 V CB 1.121 32.762 31.823 -0.304 0.000 0.982 34 V HN 0.551 nan 8.190 nan 0.000 0.451 35 H N 4.182 123.211 119.070 -0.068 0.000 2.552 35 H HA 0.644 5.201 4.556 0.000 0.000 0.311 35 H C -0.001 175.370 175.328 0.073 0.000 1.071 35 H CA -0.317 55.717 56.048 -0.024 0.000 1.307 35 H CB 0.551 30.264 29.762 -0.082 0.000 1.416 35 H HN 0.939 nan 8.280 nan 0.000 0.464 36 H N -0.461 118.635 119.070 0.042 0.000 2.941 36 H HA 0.813 5.368 4.556 -0.000 0.000 0.344 36 H C -1.468 173.892 175.328 0.054 0.000 1.235 36 H CA -1.372 54.709 56.048 0.056 0.000 1.149 36 H CB 1.047 30.863 29.762 0.090 0.000 1.885 36 H HN 0.292 nan 8.280 nan 0.000 0.558 37 V N 0.672 120.642 119.914 0.093 0.000 2.709 37 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 37 V C 0.739 176.875 176.094 0.069 0.000 1.062 37 V CA -0.612 61.696 62.300 0.013 0.000 0.901 37 V CB 1.808 33.645 31.823 0.024 0.000 1.003 37 V HN 1.151 nan 8.190 nan 0.000 0.425 38 G N 3.025 111.846 108.800 0.035 0.000 2.195 38 G HA2 0.047 4.007 3.960 -0.000 0.000 0.264 38 G HA3 0.047 4.007 3.960 -0.000 0.000 0.264 38 G C 0.991 175.929 174.900 0.064 0.000 1.148 38 G CA 0.257 45.399 45.100 0.070 0.000 1.023 38 G HN 1.031 nan 8.290 nan 0.000 0.429 39 R N 1.758 122.308 120.500 0.083 0.000 2.249 39 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 39 R C 1.531 177.849 176.300 0.030 0.000 1.121 39 R CA 1.400 57.533 56.100 0.056 0.000 0.997 39 R CB 0.016 30.355 30.300 0.064 0.000 0.867 39 R HN 0.510 nan 8.270 nan 0.000 0.465 40 K N 0.037 120.452 120.400 0.026 0.000 2.367 40 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 40 K C 1.897 178.504 176.600 0.011 0.000 1.132 40 K CA 1.120 57.414 56.287 0.010 0.000 0.941 40 K CB 0.593 33.092 32.500 -0.001 0.000 1.052 40 K HN 0.326 nan 8.250 nan 0.000 0.507 41 T N -2.163 112.401 114.554 0.017 0.000 3.035 41 T HA 0.099 4.449 4.350 -0.000 0.000 0.259 41 T C 1.551 176.256 174.700 0.009 0.000 1.078 41 T CA 0.882 62.989 62.100 0.012 0.000 1.132 41 T CB 0.168 69.044 68.868 0.014 0.000 0.900 41 T HN 0.334 nan 8.240 nan 0.000 0.480 42 G N 1.393 110.200 108.800 0.012 0.000 2.162 42 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 42 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 42 G C -0.037 174.863 174.900 -0.001 0.000 0.976 42 G CA 0.380 45.484 45.100 0.008 0.000 0.655 42 G HN 0.823 nan 8.290 nan 0.000 0.533 43 K N 0.891 121.287 120.400 -0.007 0.000 2.227 43 K HA 0.685 5.005 4.320 -0.000 0.000 0.280 43 K C 0.885 177.452 176.600 -0.055 0.000 1.041 43 K CA -0.021 56.252 56.287 -0.023 0.000 0.905 43 K CB 0.698 33.187 32.500 -0.018 0.000 1.068 43 K HN 0.520 nan 8.250 nan 0.000 0.470 44 A N 2.864 125.647 122.820 -0.062 0.000 2.498 44 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 44 A C -0.404 177.072 177.584 -0.179 0.000 1.068 44 A CA 0.184 52.160 52.037 -0.102 0.000 0.766 44 A CB 0.335 19.305 19.000 -0.050 0.000 1.003 44 A HN 0.844 nan 8.150 nan 0.000 0.497 45 A N 1.213 123.830 122.820 -0.338 0.000 2.569 45 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 45 A C -1.193 176.133 177.584 -0.429 0.000 1.136 45 A CA -0.471 51.336 52.037 -0.382 0.000 0.710 45 A CB 1.405 20.134 19.000 -0.453 0.000 1.303 45 A HN 1.395 nan 8.150 nan 0.000 0.413 46 V N 0.896 120.629 119.914 -0.301 0.000 2.569 46 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 46 V C -0.653 175.354 176.094 -0.145 0.000 1.044 46 V CA -0.300 61.794 62.300 -0.344 0.000 0.874 46 V CB 1.813 33.318 31.823 -0.529 0.000 1.002 46 V HN 0.913 nan 8.190 nan 0.000 0.424 47 T N 7.518 122.024 114.554 -0.080 0.000 2.809 47 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 47 T C -2.579 171.976 174.700 -0.241 0.000 0.992 47 T CA -1.090 60.966 62.100 -0.074 0.000 0.957 47 T CB 2.244 71.092 68.868 -0.033 0.000 0.942 47 T HN 0.466 nan 8.240 nan 0.000 0.439 52 L N 4.663 126.204 121.223 0.530 0.000 2.325 52 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 52 L C -2.768 174.410 176.870 0.513 0.000 1.004 52 L CA -2.383 52.700 54.840 0.404 0.000 0.823 52 L CB 1.770 44.120 42.059 0.484 0.000 1.236 52 L HN 0.510 nan 8.230 nan 0.000 0.415 53 P HA 0.060 nan 4.420 nan 0.000 0.271 53 P C -0.638 176.810 177.300 0.247 0.000 1.218 53 P CA -0.179 63.127 63.100 0.343 0.000 0.780 53 P CB 0.953 32.834 31.700 0.303 0.000 0.901 54 S N 1.483 117.246 115.700 0.105 0.000 2.537 54 S HA 0.005 4.475 4.470 -0.000 0.000 0.286 54 S C 0.909 175.603 174.600 0.157 0.000 1.299 54 S CA -0.162 58.138 58.200 0.167 0.000 1.067 54 S CB -0.456 62.734 63.200 -0.017 0.000 0.864 54 S HN 0.268 nan 8.310 nan 0.000 0.494 55 D N 2.736 123.246 120.400 0.182 0.000 2.347 55 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 55 D C 0.869 177.221 176.300 0.086 0.000 0.976 55 D CA 0.765 54.833 54.000 0.114 0.000 0.884 55 D CB 0.180 41.040 40.800 0.100 0.000 0.915 55 D HN 0.651 nan 8.370 nan 0.000 0.526 56 D N -0.425 120.033 120.400 0.097 0.000 2.379 56 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 56 D C -0.045 176.282 176.300 0.044 0.000 1.006 56 D CA 0.326 54.368 54.000 0.070 0.000 0.893 56 D CB 0.878 41.730 40.800 0.086 0.000 1.019 56 D HN 0.088 nan 8.370 nan 0.000 0.503 57 D N 0.733 121.154 120.400 0.034 0.000 2.575 57 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 57 D C -2.768 173.517 176.300 -0.025 0.000 1.279 57 D CA -1.960 52.040 54.000 -0.000 0.000 0.925 57 D CB 2.216 43.011 40.800 -0.008 0.000 1.261 57 D HN -0.289 nan 8.370 nan 0.000 0.567 58 P HA 0.236 nan 4.420 nan 0.000 0.266 58 P C 0.901 178.153 177.300 -0.080 0.000 1.195 58 P CA 0.452 63.527 63.100 -0.042 0.000 0.768 58 P CB 0.963 32.639 31.700 -0.040 0.000 0.838 59 G N 1.339 110.075 108.800 -0.107 0.000 2.225 59 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 59 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 59 G C 0.238 175.055 174.900 -0.139 0.000 0.988 59 G CA 0.168 45.171 45.100 -0.162 0.000 0.625 59 G HN 0.637 nan 8.290 nan 0.000 0.527 60 T N 1.679 116.148 114.554 -0.141 0.000 2.794 60 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 60 T C 0.387 174.895 174.700 -0.320 0.000 0.987 60 T CA 0.204 62.174 62.100 -0.218 0.000 0.993 60 T CB 1.559 70.284 68.868 -0.237 0.000 0.939 60 T HN 0.938 nan 8.240 nan 0.000 0.449 61 I N -0.449 119.898 120.570 -0.372 0.000 2.892 61 I HA 0.744 4.914 4.170 -0.000 0.000 0.306 61 I C -1.633 174.206 176.117 -0.463 0.000 1.078 61 I CA -1.435 59.649 61.300 -0.359 0.000 1.032 61 I CB 1.882 39.663 38.000 -0.366 0.000 1.229 61 I HN 0.395 nan 8.210 nan 0.000 0.435 62 Y N 3.038 123.365 120.300 0.045 0.000 2.377 62 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 62 Y C 0.192 175.967 175.900 -0.208 0.000 1.011 62 Y CA -0.885 57.147 58.100 -0.114 0.000 1.093 62 Y CB 2.001 40.362 38.460 -0.165 0.000 1.201 62 Y HN 0.531 nan 8.280 nan 0.000 0.455 63 V N -0.420 119.405 119.914 -0.149 0.000 3.046 63 V HA 0.715 4.835 4.120 -0.000 0.000 0.316 63 V C -1.300 174.607 176.094 -0.313 0.000 1.104 63 V CA -1.359 60.870 62.300 -0.119 0.000 1.006 63 V CB 2.252 34.082 31.823 0.012 0.000 1.058 63 V HN 0.491 nan 8.190 nan 0.000 0.440 64 F N 1.111 121.333 119.950 0.454 0.000 2.499 64 F HA 0.763 5.290 4.527 -0.000 0.000 0.333 64 F C 0.669 176.810 175.800 0.569 0.000 1.138 64 F CA -0.507 57.773 58.000 0.467 0.000 0.945 64 F CB 2.070 41.333 39.000 0.439 0.000 1.181 64 F HN 0.758 nan 8.300 nan 0.000 0.435 65 A N 1.847 124.891 122.820 0.373 0.000 3.118 65 A HA 0.308 4.628 4.320 -0.000 0.000 0.256 65 A C 1.285 178.893 177.584 0.040 0.000 1.667 65 A CA 0.308 52.312 52.037 -0.055 0.000 1.338 65 A CB -0.860 17.747 19.000 -0.655 0.000 1.127 65 A HN 0.792 nan 8.150 nan 0.000 0.634 66 S N 0.491 116.366 115.700 0.292 0.000 2.395 66 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 66 S C 1.103 175.632 174.600 -0.119 0.000 1.027 66 S CA 0.693 58.992 58.200 0.164 0.000 0.965 66 S CB -0.454 62.935 63.200 0.316 0.000 0.812 66 S HN 0.700 nan 8.310 nan 0.000 0.482 67 K N 1.022 121.385 120.400 -0.061 0.000 3.071 67 K HA -0.260 4.060 4.320 -0.000 0.000 0.262 67 K C 0.446 176.854 176.600 -0.320 0.000 0.977 67 K CA 0.415 56.630 56.287 -0.119 0.000 0.721 67 K CB -1.982 30.454 32.500 -0.106 0.000 1.293 67 K HN 1.238 nan 8.250 nan 0.000 0.475 68 A N -1.557 120.873 122.820 -0.650 0.000 2.826 68 A HA -0.138 4.182 4.320 -0.000 0.000 0.274 68 A C 1.289 178.379 177.584 -0.823 0.000 1.443 68 A CA 1.767 53.189 52.037 -1.025 0.000 0.833 68 A CB -2.331 16.413 19.000 -0.426 0.000 1.023 68 A HN 2.079 nan 8.150 nan 0.000 0.600 69 G N -3.048 105.340 108.800 -0.687 0.000 2.147 69 G HA2 0.168 4.128 3.960 -0.000 0.000 0.244 69 G HA3 0.168 4.128 3.960 -0.000 0.000 0.244 69 G C 0.925 175.745 174.900 -0.133 0.000 1.005 69 G CA 1.114 46.083 45.100 -0.218 0.000 0.713 69 G HN 2.525 nan 8.290 nan 0.000 0.515 70 A N -0.308 122.414 122.820 -0.162 0.000 2.429 70 A HA 0.767 5.087 4.320 -0.000 0.000 0.242 70 A C 1.898 179.439 177.584 -0.073 0.000 1.088 70 A CA 0.918 52.894 52.037 -0.101 0.000 0.784 70 A CB 0.149 19.090 19.000 -0.098 0.000 1.038 70 A HN 1.791 nan 8.150 nan 0.000 0.501 71 A N 0.865 123.653 122.820 -0.053 0.000 2.019 71 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 71 A C 1.424 178.985 177.584 -0.039 0.000 1.164 71 A CA 1.732 53.745 52.037 -0.040 0.000 0.644 71 A CB -0.842 18.141 19.000 -0.029 0.000 0.805 71 A HN 1.605 nan 8.150 nan 0.000 0.449 72 S N -0.126 115.549 115.700 -0.041 0.000 2.593 72 S HA 0.509 4.979 4.470 -0.000 0.000 0.297 72 S C -0.395 174.172 174.600 -0.054 0.000 1.112 72 S CA -1.089 57.097 58.200 -0.023 0.000 1.043 72 S CB 0.910 64.110 63.200 -0.001 0.000 1.054 72 S HN 0.293 nan 8.310 nan 0.000 0.516 73 N N 2.917 121.590 118.700 -0.044 0.000 2.441 73 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 73 N C -2.384 173.069 175.510 -0.095 0.000 1.242 73 N CA -1.001 51.953 53.050 -0.161 0.000 0.898 73 N CB -0.090 38.232 38.487 -0.275 0.000 1.100 73 N HN 0.528 nan 8.380 nan 0.000 0.443 74 P HA 0.088 nan 4.420 nan 0.000 0.274 74 P C 0.010 177.219 177.300 -0.152 0.000 1.231 74 P CA -0.225 62.720 63.100 -0.258 0.000 0.790 74 P CB 0.626 32.001 31.700 -0.542 0.000 0.951 75 A N 3.647 126.498 122.820 0.051 0.000 1.917 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 75 A C 2.055 179.746 177.584 0.178 0.000 1.182 75 A CA 1.793 53.945 52.037 0.193 0.000 0.633 75 A CB -1.890 17.238 19.000 0.214 0.000 0.819 75 A HN 0.841 nan 8.150 nan 0.000 0.448 76 W N -1.056 120.278 121.300 0.057 0.000 2.350 76 W HA -0.263 4.396 4.660 -0.001 0.000 0.289 76 W C 1.855 178.304 176.519 -0.118 0.000 1.215 76 W CA 1.196 58.405 57.345 -0.227 0.000 1.236 76 W CB -1.191 27.881 29.460 -0.647 0.000 1.130 76 W HN 0.492 nan 8.180 nan 0.000 0.541 77 Y N 1.668 121.587 120.300 -0.635 0.000 2.128 77 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 77 Y C 2.424 178.117 175.900 -0.346 0.000 1.154 77 Y CA 2.414 60.125 58.100 -0.649 0.000 1.149 77 Y CB -1.327 36.512 38.460 -1.035 0.000 0.976 77 Y HN -0.140 nan 8.280 nan 0.000 0.505 78 Y N 0.260 120.386 120.300 -0.290 0.000 2.337 78 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 78 Y C 2.304 178.116 175.900 -0.146 0.000 1.123 78 Y CA 1.343 59.271 58.100 -0.286 0.000 1.201 78 Y CB -0.684 37.729 38.460 -0.077 0.000 1.011 78 Y HN 0.188 nan 8.280 nan 0.000 0.545 79 N N 0.110 118.884 118.700 0.123 0.000 2.120 79 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 79 N C 1.858 177.423 175.510 0.093 0.000 1.024 79 N CA 1.195 54.340 53.050 0.158 0.000 0.852 79 N CB -0.594 38.084 38.487 0.319 0.000 1.003 79 N HN 0.309 nan 8.380 nan 0.000 0.424 80 L N 0.489 121.748 121.223 0.059 0.000 2.027 80 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 80 L C 2.333 179.176 176.870 -0.045 0.000 1.074 80 L CA 1.601 56.464 54.840 0.038 0.000 0.745 80 L CB -1.015 41.103 42.059 0.099 0.000 0.898 80 L HN 0.335 nan 8.230 nan 0.000 0.433 81 T N -4.938 109.508 114.554 -0.180 0.000 2.951 81 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 81 T C 1.768 176.417 174.700 -0.085 0.000 1.073 81 T CA 1.423 63.413 62.100 -0.183 0.000 1.134 81 T CB -0.457 68.177 68.868 -0.390 0.000 0.884 81 T HN 0.159 nan 8.240 nan 0.000 0.479 82 T N 1.988 116.510 114.554 -0.053 0.000 2.770 82 T HA 0.196 4.546 4.350 -0.000 0.000 0.263 82 T C 2.469 177.172 174.700 0.005 0.000 1.039 82 T CA 1.175 63.272 62.100 -0.005 0.000 1.142 82 T CB -0.675 68.208 68.868 0.025 0.000 0.868 82 T HN 0.574 nan 8.240 nan 0.000 0.435 83 A N 0.265 123.094 122.820 0.014 0.000 1.929 83 A HA 0.393 4.713 4.320 -0.000 0.000 0.216 83 A C 2.297 179.887 177.584 0.011 0.000 1.176 83 A CA 1.719 53.768 52.037 0.019 0.000 0.628 83 A CB -0.975 18.046 19.000 0.035 0.000 0.816 83 A HN 0.784 nan 8.150 nan 0.000 0.444 84 G N -1.790 107.013 108.800 0.005 0.000 2.253 84 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 84 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 84 G C 0.568 175.473 174.900 0.008 0.000 0.998 84 G CA 1.358 46.460 45.100 0.004 0.000 0.621 84 G HN 1.823 nan 8.290 nan 0.000 0.524 85 T N -2.612 111.949 114.554 0.012 0.000 2.864 85 T HA 1.016 5.366 4.350 -0.000 0.000 0.299 85 T C -0.321 174.386 174.700 0.013 0.000 1.166 85 T CA 0.433 62.538 62.100 0.009 0.000 1.007 85 T CB 2.070 70.941 68.868 0.005 0.000 1.219 85 T HN 2.071 nan 8.240 nan 0.000 0.506 86 A N 0.571 123.390 122.820 -0.000 0.000 2.588 86 A HA 0.861 5.181 4.320 -0.000 0.000 0.309 86 A C -1.656 175.896 177.584 -0.053 0.000 1.173 86 A CA -0.883 51.154 52.037 -0.002 0.000 0.631 86 A CB 1.152 20.163 19.000 0.019 0.000 1.364 86 A HN 1.136 nan 8.150 nan 0.000 0.526 87 Q N -0.472 119.277 119.800 -0.084 0.000 2.397 87 Q HA 0.690 5.030 4.340 -0.000 0.000 0.275 87 Q C -1.459 174.400 176.000 -0.235 0.000 1.090 87 Q CA -0.701 54.979 55.803 -0.205 0.000 0.809 87 Q CB 2.336 30.903 28.738 -0.284 0.000 1.362 87 Q HN 1.776 nan 8.270 nan 0.000 0.431 88 V N -0.690 118.982 119.914 -0.403 0.000 3.007 88 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 88 V C -1.220 174.601 176.094 -0.455 0.000 1.120 88 V CA -0.885 61.178 62.300 -0.395 0.000 0.980 88 V CB 2.052 33.572 31.823 -0.504 0.000 1.033 88 V HN 0.918 nan 8.190 nan 0.000 0.429 89 E N 1.893 121.935 120.200 -0.263 0.000 2.156 89 E HA 0.723 5.073 4.350 -0.000 0.000 0.279 89 E C -1.321 175.296 176.600 0.027 0.000 0.965 89 E CA -0.679 55.649 56.400 -0.119 0.000 0.789 89 E CB 2.275 31.945 29.700 -0.049 0.000 1.098 89 E HN 0.613 nan 8.360 nan 0.000 0.397 90 V N 2.679 122.668 119.914 0.124 0.000 2.686 90 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 90 V C 0.805 177.038 176.094 0.231 0.000 1.065 90 V CA -0.004 62.433 62.300 0.228 0.000 0.894 90 V CB 1.311 33.169 31.823 0.058 0.000 1.004 90 V HN 1.017 nan 8.190 nan 0.000 0.424 91 G N 4.635 113.532 108.800 0.163 0.000 2.622 91 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.307 91 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.307 91 G C 0.911 175.805 174.900 -0.010 0.000 1.226 91 G CA 1.094 46.202 45.100 0.013 0.000 0.997 91 G HN 1.573 nan 8.290 nan 0.000 0.551 92 T N -0.906 113.663 114.554 0.025 0.000 3.122 92 T HA 0.494 4.844 4.350 -0.000 0.000 0.250 92 T C 0.581 175.330 174.700 0.081 0.000 1.067 92 T CA 1.187 63.307 62.100 0.034 0.000 0.966 92 T CB 0.276 69.149 68.868 0.009 0.000 1.002 92 T HN 0.666 nan 8.240 nan 0.000 0.542 93 E N 1.177 121.451 120.200 0.124 0.000 2.212 93 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 93 E C -0.909 175.770 176.600 0.132 0.000 0.956 93 E CA -0.798 55.693 56.400 0.152 0.000 0.825 93 E CB 1.646 31.482 29.700 0.227 0.000 1.167 93 E HN 0.120 nan 8.360 nan 0.000 0.400 94 T N 2.000 116.617 114.554 0.104 0.000 2.841 94 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 94 T C -1.295 173.431 174.700 0.044 0.000 0.991 94 T CA -0.784 61.295 62.100 -0.035 0.000 0.966 94 T CB 0.352 69.176 68.868 -0.072 0.000 0.962 94 T HN 0.457 nan 8.240 nan 0.000 0.438 95 Y N 0.035 120.282 120.300 -0.088 0.000 2.638 95 Y HA 0.824 5.374 4.550 0.000 0.000 0.335 95 Y C -0.531 175.312 175.900 -0.095 0.000 1.155 95 Y CA -1.992 56.057 58.100 -0.084 0.000 1.046 95 Y CB 0.594 39.013 38.460 -0.069 0.000 1.303 95 Y HN 0.731 nan 8.280 nan 0.000 0.460 96 A N 1.463 124.346 122.820 0.104 0.000 2.371 96 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 96 A C -0.306 177.347 177.584 0.115 0.000 1.089 96 A CA 0.079 52.140 52.037 0.040 0.000 0.794 96 A CB 0.099 19.114 19.000 0.025 0.000 1.029 96 A HN 1.562 nan 8.150 nan 0.000 0.488 97 V N -0.240 119.693 119.914 0.033 0.000 2.876 97 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 97 V C 0.278 176.382 176.094 0.016 0.000 1.085 97 V CA -0.180 62.146 62.300 0.043 0.000 0.945 97 V CB 1.307 33.132 31.823 0.003 0.000 1.017 97 V HN 1.348 nan 8.190 nan 0.000 0.428 98 G N 1.717 110.526 108.800 0.015 0.000 2.400 98 G HA2 0.581 4.541 3.960 -0.000 0.000 0.301 98 G HA3 0.581 4.541 3.960 -0.000 0.000 0.301 98 G C -0.764 174.140 174.900 0.007 0.000 1.154 98 G CA -0.633 44.472 45.100 0.009 0.000 0.852 98 G HN 1.047 nan 8.290 nan 0.000 0.511 99 V N 1.538 121.458 119.914 0.010 0.000 2.435 99 V HA 0.683 4.803 4.120 -0.000 0.000 0.290 99 V C 0.347 176.455 176.094 0.023 0.000 1.030 99 V CA -0.545 61.766 62.300 0.017 0.000 0.881 99 V CB 1.312 33.145 31.823 0.016 0.000 0.983 99 V HN 1.056 nan 8.190 nan 0.000 0.445 100 T N 0.679 115.257 114.554 0.040 0.000 2.900 100 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 100 T C -0.736 174.009 174.700 0.074 0.000 1.044 100 T CA -0.781 61.349 62.100 0.050 0.000 0.995 100 T CB 2.154 71.053 68.868 0.052 0.000 1.072 100 T HN 0.666 nan 8.240 nan 0.000 0.473 101 E N 1.530 121.773 120.200 0.072 0.000 2.259 101 E HA 0.508 4.858 4.350 -0.000 0.000 0.281 101 E C -0.807 175.844 176.600 0.085 0.000 1.027 101 E CA -0.789 55.669 56.400 0.097 0.000 0.838 101 E CB 0.867 30.632 29.700 0.108 0.000 1.066 101 E HN 0.548 nan 8.360 nan 0.000 0.401 102 V N 4.150 124.113 119.914 0.082 0.000 2.481 102 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 102 V C 0.426 176.542 176.094 0.037 0.000 1.042 102 V CA -0.432 61.901 62.300 0.056 0.000 0.928 102 V CB 1.264 33.100 31.823 0.022 0.000 0.986 102 V HN 0.909 nan 8.190 nan 0.000 0.462 103 T N 0.635 115.207 114.554 0.030 0.000 2.887 103 T HA 0.857 5.207 4.350 -0.000 0.000 0.292 103 T C 0.379 175.088 174.700 0.016 0.000 1.087 103 T CA 0.111 62.225 62.100 0.023 0.000 1.009 103 T CB 1.639 70.523 68.868 0.028 0.000 1.203 103 T HN 1.826 nan 8.240 nan 0.000 0.518 104 G N 1.049 109.856 108.800 0.012 0.000 2.547 104 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.271 104 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.271 104 G C 0.694 175.600 174.900 0.011 0.000 1.209 104 G CA 0.612 45.718 45.100 0.010 0.000 0.959 104 G HN 0.819 nan 8.290 nan 0.000 0.563 105 E N 0.536 120.743 120.200 0.012 0.000 2.058 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 105 E C 2.261 178.868 176.600 0.011 0.000 0.997 105 E CA 1.709 58.117 56.400 0.013 0.000 0.801 105 E CB -0.473 29.234 29.700 0.013 0.000 0.746 105 E HN 0.529 nan 8.360 nan 0.000 0.450 106 D N 0.268 120.672 120.400 0.006 0.000 2.133 106 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 106 D C 1.964 178.243 176.300 -0.035 0.000 0.997 106 D CA 0.848 54.841 54.000 -0.012 0.000 0.840 106 D CB -0.265 40.530 40.800 -0.007 0.000 0.947 106 D HN 0.101 nan 8.370 nan 0.000 0.452 107 R N 1.037 121.530 120.500 -0.012 0.000 2.080 107 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 107 R C 1.310 177.655 176.300 0.075 0.000 1.137 107 R CA 1.535 57.642 56.100 0.011 0.000 0.943 107 R CB -0.339 29.976 30.300 0.025 0.000 0.846 107 R HN 0.054 nan 8.270 nan 0.000 0.431 108 D N 0.102 120.538 120.400 0.059 0.000 2.149 108 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 108 D C 2.001 178.362 176.300 0.101 0.000 0.990 108 D CA 1.100 55.150 54.000 0.084 0.000 0.839 108 D CB -0.264 40.562 40.800 0.043 0.000 0.948 108 D HN 0.311 nan 8.370 nan 0.000 0.460 109 R N 0.418 120.950 120.500 0.054 0.000 2.062 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 109 R C 2.397 178.720 176.300 0.038 0.000 1.136 109 R CA 0.893 57.016 56.100 0.038 0.000 0.948 109 R CB -0.281 30.026 30.300 0.012 0.000 0.845 109 R HN 0.131 nan 8.270 nan 0.000 0.430 110 I N -0.156 120.413 120.570 -0.003 0.000 2.226 110 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 110 I C 2.166 178.377 176.117 0.157 0.000 1.100 110 I CA 1.295 62.580 61.300 -0.024 0.000 1.374 110 I CB -0.433 37.383 38.000 -0.306 0.000 1.057 110 I HN 0.238 nan 8.210 nan 0.000 0.413 111 Y N 1.764 122.148 120.300 0.141 0.000 2.145 111 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 111 Y C 2.869 178.786 175.900 0.030 0.000 1.145 111 Y CA 1.962 60.169 58.100 0.179 0.000 1.148 111 Y CB -0.229 38.340 38.460 0.181 0.000 0.981 111 Y HN 0.103 nan 8.280 nan 0.000 0.507 112 S N -0.176 115.647 115.700 0.205 0.000 2.383 112 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 112 S C 1.823 176.421 174.600 -0.004 0.000 1.030 112 S CA 1.544 59.805 58.200 0.101 0.000 1.002 112 S CB -0.420 62.830 63.200 0.083 0.000 0.829 112 S HN 0.481 nan 8.310 nan 0.000 0.467 113 E N 1.673 121.863 120.200 -0.018 0.000 2.072 113 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 113 E C 2.115 178.635 176.600 -0.135 0.000 0.985 113 E CA 1.250 57.622 56.400 -0.046 0.000 0.801 113 E CB -0.439 29.260 29.700 -0.002 0.000 0.750 113 E HN 0.414 nan 8.360 nan 0.000 0.452 114 Q N 0.150 119.791 119.800 -0.266 0.000 2.061 114 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 114 Q C 1.976 177.695 176.000 -0.467 0.000 0.984 114 Q CA 2.313 57.781 55.803 -0.559 0.000 0.846 114 Q CB -0.718 27.189 28.738 -1.385 0.000 0.902 114 Q HN 0.317 nan 8.270 nan 0.000 0.421 115 A N 0.139 122.732 122.820 -0.379 0.000 1.969 115 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 115 A C 2.138 179.681 177.584 -0.069 0.000 1.169 115 A CA 1.319 53.278 52.037 -0.131 0.000 0.635 115 A CB -0.547 18.462 19.000 0.016 0.000 0.810 115 A HN 0.389 nan 8.150 nan 0.000 0.445 116 R N -0.402 120.047 120.500 -0.086 0.000 2.073 116 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 116 R C 2.370 178.592 176.300 -0.131 0.000 1.134 116 R CA 1.708 57.761 56.100 -0.080 0.000 0.952 116 R CB -0.192 30.068 30.300 -0.066 0.000 0.850 116 R HN 0.514 nan 8.270 nan 0.000 0.433 117 R N -1.643 118.747 120.500 -0.185 0.000 2.115 117 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 117 R C 0.092 176.055 176.300 -0.562 0.000 1.100 117 R CA 0.982 56.872 56.100 -0.350 0.000 0.980 117 R CB 0.226 30.332 30.300 -0.322 0.000 0.875 117 R HN 0.193 nan 8.270 nan 0.000 0.445 118 Y N -0.963 119.288 120.300 -0.082 0.000 2.535 118 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 118 Y C -2.043 173.871 175.900 0.025 0.000 1.041 118 Y CA -2.176 55.930 58.100 0.009 0.000 1.307 118 Y CB 2.055 40.589 38.460 0.123 0.000 1.095 118 Y HN -0.096 nan 8.280 nan 0.000 0.534 119 P HA -0.065 nan 4.420 nan 0.000 0.230 119 P C 1.704 178.975 177.300 -0.048 0.000 1.158 119 P CA 1.144 64.249 63.100 0.008 0.000 0.769 119 P CB 0.423 32.112 31.700 -0.019 0.000 0.807 120 G N -0.779 107.961 108.800 -0.101 0.000 2.507 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 120 G C 1.155 175.574 174.900 -0.800 0.000 1.119 120 G CA 0.477 45.337 45.100 -0.401 0.000 0.751 120 G HN 0.217 nan 8.290 nan 0.000 0.574 121 F N 1.454 121.088 119.950 -0.526 0.000 2.293 121 F HA 0.093 4.621 4.527 0.001 0.000 0.300 121 F C 2.948 178.726 175.800 -0.037 0.000 1.086 121 F CA 0.775 58.525 58.000 -0.417 0.000 1.375 121 F CB -0.051 38.710 39.000 -0.397 0.000 1.045 121 F HN 0.239 nan 8.300 nan 0.000 0.516 122 A N -0.192 122.697 122.820 0.115 0.000 1.930 122 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 122 A C 2.025 179.645 177.584 0.059 0.000 1.175 122 A CA 1.877 53.998 52.037 0.139 0.000 0.627 122 A CB -0.703 18.341 19.000 0.074 0.000 0.815 122 A HN 0.232 nan 8.150 nan 0.000 0.443 123 D N -0.934 119.436 120.400 -0.050 0.000 2.123 123 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 123 D C 1.709 178.058 176.300 0.080 0.000 0.992 123 D CA 1.403 55.383 54.000 -0.033 0.000 0.833 123 D CB -0.383 40.353 40.800 -0.105 0.000 0.954 123 D HN 0.539 nan 8.370 nan 0.000 0.455 124 Y N 1.662 121.976 120.300 0.024 0.000 2.165 124 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 124 Y C 2.392 178.312 175.900 0.033 0.000 1.155 124 Y CA 0.465 58.575 58.100 0.018 0.000 1.164 124 Y CB -0.854 37.620 38.460 0.024 0.000 0.978 124 Y HN 0.132 nan 8.280 nan 0.000 0.513 125 E N 0.170 120.495 120.200 0.207 0.000 2.106 125 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 125 E C 2.014 178.635 176.600 0.035 0.000 0.984 125 E CA 0.951 57.385 56.400 0.056 0.000 0.806 125 E CB -0.134 29.548 29.700 -0.030 0.000 0.750 125 E HN 0.506 nan 8.360 nan 0.000 0.458 126 K N 0.973 121.403 120.400 0.050 0.000 2.097 126 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 126 K C 2.071 178.689 176.600 0.030 0.000 1.049 126 K CA 0.987 57.292 56.287 0.030 0.000 0.933 126 K CB -0.013 32.503 32.500 0.027 0.000 0.717 126 K HN -0.028 nan 8.250 nan 0.000 0.442 127 K N 0.250 120.681 120.400 0.053 0.000 2.148 127 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 127 K C 1.961 178.572 176.600 0.017 0.000 1.050 127 K CA 1.671 57.981 56.287 0.040 0.000 0.942 127 K CB -0.011 32.526 32.500 0.062 0.000 0.724 127 K HN 0.303 nan 8.250 nan 0.000 0.446 128 T N -1.690 112.874 114.554 0.017 0.000 3.107 128 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 128 T C 0.607 175.296 174.700 -0.018 0.000 1.096 128 T CA -0.326 61.768 62.100 -0.009 0.000 1.012 128 T CB 0.164 69.019 68.868 -0.021 0.000 0.977 128 T HN 0.061 nan 8.240 nan 0.000 0.527 129 A N 0.806 123.619 122.820 -0.012 0.000 2.524 129 A HA 0.534 4.854 4.320 -0.000 0.000 0.250 129 A C 1.710 179.284 177.584 -0.016 0.000 1.078 129 A CA 0.237 52.263 52.037 -0.017 0.000 0.761 129 A CB -1.095 17.899 19.000 -0.011 0.000 1.012 129 A HN 1.416 nan 8.150 nan 0.000 0.500 130 G N 1.477 110.265 108.800 -0.020 0.000 2.176 130 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 130 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 130 G C 0.610 175.500 174.900 -0.017 0.000 0.979 130 G CA 0.726 45.816 45.100 -0.016 0.000 0.641 130 G HN 0.740 nan 8.290 nan 0.000 0.530 131 I N -1.147 119.410 120.570 -0.021 0.000 3.518 131 I HA 0.394 4.564 4.170 -0.000 0.000 0.260 131 I C 1.004 177.104 176.117 -0.029 0.000 1.148 131 I CA 0.374 61.661 61.300 -0.022 0.000 1.440 131 I CB 0.601 38.588 38.000 -0.022 0.000 1.485 131 I HN 0.136 nan 8.210 nan 0.000 0.456 132 R N 0.426 120.902 120.500 -0.040 0.000 2.566 132 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 132 R C -1.419 174.837 176.300 -0.072 0.000 1.071 132 R CA -0.354 55.712 56.100 -0.058 0.000 0.915 132 R CB 1.966 32.227 30.300 -0.066 0.000 1.228 132 R HN -0.140 nan 8.270 nan 0.000 0.449 133 T N 5.352 119.855 114.554 -0.085 0.000 2.729 133 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 133 T C 0.545 175.166 174.700 -0.132 0.000 0.928 133 T CA -0.249 61.787 62.100 -0.106 0.000 1.045 133 T CB 0.154 68.969 68.868 -0.088 0.000 0.902 133 T HN 0.387 nan 8.240 nan 0.000 0.500 134 I N 7.003 127.494 120.570 -0.132 0.000 2.662 134 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 134 I C -1.822 174.263 176.117 -0.053 0.000 1.161 134 I CA -1.557 59.702 61.300 -0.069 0.000 1.415 134 I CB 0.427 38.480 38.000 0.088 0.000 1.385 134 I HN 0.340 nan 8.210 nan 0.000 0.552 135 P HA 0.144 nan 4.420 nan 0.000 0.272 135 P C -0.932 176.385 177.300 0.030 0.000 1.223 135 P CA -0.156 62.839 63.100 -0.176 0.000 0.784 135 P CB 0.828 32.169 31.700 -0.598 0.000 0.923 136 V N 3.845 123.791 119.914 0.053 0.000 2.487 136 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 136 V C 0.046 176.174 176.094 0.057 0.000 1.028 136 V CA -0.513 61.789 62.300 0.003 0.000 0.860 136 V CB 1.341 33.142 31.823 -0.036 0.000 0.991 136 V HN 0.342 nan 8.190 nan 0.000 0.427 137 L N 3.614 124.889 121.223 0.087 0.000 2.334 137 L HA 0.848 5.188 4.340 -0.000 0.000 0.273 137 L C 0.272 177.241 176.870 0.165 0.000 1.013 137 L CA -0.755 54.174 54.840 0.148 0.000 0.816 137 L CB 1.997 44.178 42.059 0.203 0.000 1.278 137 L HN 0.708 nan 8.230 nan 0.000 0.431 138 A N 3.983 126.904 122.820 0.168 0.000 2.274 138 A HA 0.702 5.022 4.320 -0.000 0.000 0.309 138 A C -0.599 176.978 177.584 -0.011 0.000 1.226 138 A CA -0.423 51.672 52.037 0.097 0.000 0.853 138 A CB 0.361 19.453 19.000 0.153 0.000 1.146 138 A HN 0.661 nan 8.150 nan 0.000 0.518 139 L N 3.161 124.327 121.223 -0.094 0.000 2.295 139 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 139 L C -0.271 176.556 176.870 -0.071 0.000 1.018 139 L CA -0.248 54.550 54.840 -0.069 0.000 0.841 139 L CB 1.416 43.420 42.059 -0.092 0.000 1.218 139 L HN 0.635 nan 8.230 nan 0.000 0.424 140 T N 2.716 117.250 114.554 -0.033 0.000 2.758 140 T HA 0.273 4.623 4.350 -0.000 0.000 0.285 140 T C 0.174 174.881 174.700 0.012 0.000 0.981 140 T CA -0.501 61.579 62.100 -0.033 0.000 0.965 140 T CB 1.280 70.128 68.868 -0.033 0.000 0.927 140 T HN 0.445 nan 8.240 nan 0.000 0.448 141 R N 2.989 123.492 120.500 0.004 0.000 2.502 141 R HA 0.202 4.542 4.340 -0.000 0.000 0.292 141 R C 0.582 176.869 176.300 -0.023 0.000 0.998 141 R CA 0.241 56.342 56.100 0.001 0.000 1.056 141 R CB 0.167 30.290 30.300 -0.295 0.000 0.939 141 R HN 0.804 nan 8.270 nan 0.000 0.411 142 T N 0.000 114.569 114.554 0.025 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.102 62.100 0.004 0.000 1.349 142 T CB 0.000 68.875 68.868 0.012 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658