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 421p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG ARGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 2.159 116.657 114.554 -0.094 0.000 2.829 2 T HA 0.205 4.559 4.350 0.007 0.000 0.293 2 T C -0.447 174.107 174.700 -0.243 0.000 0.970 2 T CA 0.375 62.349 62.100 -0.210 0.000 1.168 2 T CB -0.118 68.626 68.868 -0.206 0.000 0.911 2 T HN 0.544 nan 8.240 nan 0.000 0.535 3 E N 1.796 121.821 120.200 -0.292 0.000 2.221 3 E HA 0.408 4.763 4.350 0.007 0.000 0.268 3 E C -1.232 175.146 176.600 -0.369 0.000 0.933 3 E CA -0.779 55.508 56.400 -0.188 0.000 0.809 3 E CB 1.491 31.143 29.700 -0.081 0.000 1.190 3 E HN 0.565 nan 8.360 nan 0.000 0.406 4 Y N 1.007 121.305 120.300 -0.004 0.000 2.338 4 Y HA 0.221 4.774 4.550 0.006 0.000 0.328 4 Y C 0.086 175.979 175.900 -0.013 0.000 0.965 4 Y CA -0.912 57.184 58.100 -0.006 0.000 1.208 4 Y CB 1.222 39.681 38.460 -0.000 0.000 1.132 4 Y HN 0.072 nan 8.280 nan 0.000 0.469 5 K N 4.202 124.659 120.400 0.095 0.000 2.349 5 K HA 0.305 4.629 4.320 0.007 0.000 0.289 5 K C -1.349 175.236 176.600 -0.026 0.000 1.064 5 K CA -0.191 56.115 56.287 0.031 0.000 0.947 5 K CB 0.399 32.902 32.500 0.005 0.000 1.007 5 K HN 0.522 nan 8.250 nan 0.000 0.478 6 L N 3.387 124.589 121.223 -0.036 0.000 2.362 6 L HA 0.480 4.824 4.340 0.007 0.000 0.271 6 L C -0.351 176.421 176.870 -0.164 0.000 1.002 6 L CA -0.968 53.803 54.840 -0.116 0.000 0.818 6 L CB 1.558 43.628 42.059 0.019 0.000 1.298 6 L HN 0.276 nan 8.230 nan 0.000 0.420 7 V N 2.924 122.641 119.914 -0.328 0.000 2.709 7 V HA 0.738 4.862 4.120 0.007 0.000 0.308 7 V C -1.077 174.984 176.094 -0.055 0.000 1.062 7 V CA -0.583 61.618 62.300 -0.165 0.000 0.901 7 V CB 2.313 34.073 31.823 -0.105 0.000 1.003 7 V HN 0.395 nan 8.190 nan 0.000 0.425 8 V N 6.591 126.498 119.914 -0.012 0.000 2.383 8 V HA 0.652 4.776 4.120 0.007 0.000 0.275 8 V C 0.137 176.227 176.094 -0.006 0.000 1.036 8 V CA -0.206 62.087 62.300 -0.011 0.000 0.889 8 V CB 1.064 32.892 31.823 0.007 0.000 0.985 8 V HN 0.825 nan 8.190 nan 0.000 0.459 9 V N 3.649 123.552 119.914 -0.018 0.000 3.130 9 V HA 1.073 5.197 4.120 0.007 0.000 0.310 9 V C 0.241 176.163 176.094 -0.288 0.000 1.158 9 V CA 0.528 62.767 62.300 -0.102 0.000 1.029 9 V CB 2.312 34.176 31.823 0.069 0.000 1.057 9 V HN 1.251 nan 8.190 nan 0.000 0.436 10 G N 1.734 110.197 108.800 -0.562 0.000 2.369 10 G HA2 0.593 4.558 3.960 0.007 0.000 0.295 10 G HA3 0.593 4.558 3.960 0.007 0.000 0.295 10 G C -0.685 174.124 174.900 -0.151 0.000 1.298 10 G CA -0.007 44.818 45.100 -0.459 0.000 0.940 10 G HN 1.544 nan 8.290 nan 0.000 0.536 11 A N -0.331 122.522 122.820 0.056 0.000 2.296 11 A HA 0.780 5.104 4.320 0.007 0.000 0.264 11 A C 0.881 178.520 177.584 0.092 0.000 1.097 11 A CA -0.081 52.052 52.037 0.161 0.000 0.811 11 A CB 0.346 19.460 19.000 0.190 0.000 1.072 11 A HN 0.791 nan 8.150 nan 0.000 0.495 12 R N -0.645 119.906 120.500 0.085 0.000 2.594 12 R HA 0.388 4.732 4.340 0.007 0.000 0.272 12 R C 1.277 177.584 176.300 0.012 0.000 1.074 12 R CA 1.132 57.251 56.100 0.033 0.000 1.105 12 R CB 0.321 30.634 30.300 0.023 0.000 1.008 12 R HN 1.481 nan 8.270 nan 0.000 0.472 13 G N 0.517 109.296 108.800 -0.035 0.000 2.205 13 G HA2 -0.337 3.628 3.960 0.007 0.000 0.261 13 G HA3 -0.337 3.628 3.960 0.007 0.000 0.261 13 G C 0.744 175.634 174.900 -0.017 0.000 0.980 13 G CA 0.592 45.659 45.100 -0.054 0.000 0.632 13 G HN 0.556 nan 8.290 nan 0.000 0.533 14 V N -1.979 117.938 119.914 0.006 0.000 3.041 14 V HA 0.502 4.626 4.120 0.007 0.000 0.260 14 V C 1.919 178.007 176.094 -0.011 0.000 1.105 14 V CA 1.697 64.005 62.300 0.014 0.000 1.125 14 V CB -0.313 31.535 31.823 0.042 0.000 0.730 14 V HN 2.321 nan 8.190 nan 0.000 0.479 15 G N 0.145 108.935 108.800 -0.016 0.000 2.151 15 G HA2 -0.202 3.762 3.960 0.007 0.000 0.156 15 G HA3 -0.202 3.762 3.960 0.007 0.000 0.156 15 G C 0.503 175.396 174.900 -0.012 0.000 1.017 15 G CA 0.284 45.380 45.100 -0.007 0.000 0.686 15 G HN 0.463 nan 8.290 nan 0.000 0.503 16 K N 0.356 120.743 120.400 -0.020 0.000 2.015 16 K HA -0.142 4.183 4.320 0.007 0.000 0.216 16 K C 2.557 179.160 176.600 0.005 0.000 1.052 16 K CA 1.946 58.225 56.287 -0.014 0.000 0.937 16 K CB -0.329 32.160 32.500 -0.018 0.000 0.719 16 K HN 0.321 nan 8.250 nan 0.000 0.446 17 S N 0.497 116.193 115.700 -0.007 0.000 2.423 17 S HA -0.099 4.376 4.470 0.007 0.000 0.231 17 S C 2.010 176.580 174.600 -0.050 0.000 1.014 17 S CA 1.059 59.248 58.200 -0.018 0.000 0.965 17 S CB -0.130 63.058 63.200 -0.020 0.000 0.785 17 S HN 0.441 nan 8.310 nan 0.000 0.495 18 A N 1.564 124.367 122.820 -0.027 0.000 1.854 18 A HA 0.053 4.378 4.320 0.007 0.000 0.214 18 A C 1.945 179.538 177.584 0.016 0.000 1.192 18 A CA 0.939 52.975 52.037 -0.002 0.000 0.611 18 A CB -0.712 18.352 19.000 0.107 0.000 0.832 18 A HN 0.352 nan 8.150 nan 0.000 0.442 19 L N 0.371 121.617 121.223 0.038 0.000 2.021 19 L HA -0.192 4.153 4.340 0.007 0.000 0.215 19 L C 2.713 179.634 176.870 0.085 0.000 1.074 19 L CA 2.536 57.429 54.840 0.088 0.000 0.760 19 L CB -1.642 40.495 42.059 0.130 0.000 0.889 19 L HN 0.420 nan 8.230 nan 0.000 0.433 20 T N -0.745 113.828 114.554 0.031 0.000 2.777 20 T HA -0.089 4.265 4.350 0.007 0.000 0.266 20 T C 2.006 176.486 174.700 -0.365 0.000 1.040 20 T CA 1.278 63.279 62.100 -0.167 0.000 1.141 20 T CB -0.192 68.560 68.868 -0.193 0.000 0.868 20 T HN 0.216 nan 8.240 nan 0.000 0.444 21 I N 0.915 121.303 120.570 -0.303 0.000 2.676 21 I HA -0.096 4.078 4.170 0.007 0.000 0.259 21 I C 2.697 178.702 176.117 -0.186 0.000 1.194 21 I CA 0.747 61.880 61.300 -0.279 0.000 1.473 21 I CB -0.218 37.643 38.000 -0.231 0.000 1.096 21 I HN 0.134 nan 8.210 nan 0.000 0.443 22 Q N 0.998 120.712 119.800 -0.143 0.000 2.119 22 Q HA -0.145 4.200 4.340 0.007 0.000 0.201 22 Q C 2.103 178.033 176.000 -0.116 0.000 0.972 22 Q CA 1.599 57.352 55.803 -0.083 0.000 0.847 22 Q CB -0.239 28.480 28.738 -0.031 0.000 0.903 22 Q HN 0.424 nan 8.270 nan 0.000 0.433 23 L N -0.457 120.643 121.223 -0.205 0.000 2.005 23 L HA -0.136 4.209 4.340 0.007 0.000 0.207 23 L C 1.875 178.605 176.870 -0.233 0.000 1.072 23 L CA 1.307 55.973 54.840 -0.290 0.000 0.744 23 L CB -0.498 41.198 42.059 -0.606 0.000 0.895 23 L HN 0.285 nan 8.230 nan 0.000 0.433 24 I N -0.119 120.295 120.570 -0.260 0.000 2.202 24 I HA -0.241 3.933 4.170 0.007 0.000 0.242 24 I C 2.141 178.212 176.117 -0.076 0.000 1.091 24 I CA 1.512 62.703 61.300 -0.182 0.000 1.368 24 I CB -0.982 36.852 38.000 -0.278 0.000 1.058 24 I HN 0.412 nan 8.210 nan 0.000 0.410 25 Q N -0.514 119.258 119.800 -0.047 0.000 2.217 25 Q HA 0.117 4.461 4.340 0.007 0.000 0.217 25 Q C -0.182 175.875 176.000 0.095 0.000 0.844 25 Q CA -0.168 55.664 55.803 0.048 0.000 0.957 25 Q CB 0.341 29.160 28.738 0.135 0.000 1.127 25 Q HN 0.431 nan 8.270 nan 0.000 0.503 26 N N 1.665 120.391 118.700 0.042 0.000 2.696 26 N HA -0.235 4.509 4.740 0.007 0.000 0.256 26 N C -1.352 174.256 175.510 0.163 0.000 1.031 26 N CA 1.214 54.298 53.050 0.057 0.000 0.730 26 N CB -1.184 37.320 38.487 0.028 0.000 0.894 26 N HN 0.666 nan 8.380 nan 0.000 0.544 27 H N -2.062 117.014 119.070 0.011 0.000 3.043 27 H HA 0.391 4.951 4.556 0.007 0.000 0.317 27 H C -1.651 173.745 175.328 0.113 0.000 1.321 27 H CA -1.103 54.977 56.048 0.053 0.000 1.243 27 H CB -0.131 29.648 29.762 0.027 0.000 1.924 27 H HN -0.012 nan 8.280 nan 0.000 0.527 28 F N 3.693 123.571 119.950 -0.121 0.000 2.444 28 F HA 0.431 4.962 4.527 0.007 0.000 0.360 28 F C -0.732 174.938 175.800 -0.218 0.000 1.106 28 F CA -0.635 57.255 58.000 -0.185 0.000 1.170 28 F CB 0.731 39.694 39.000 -0.061 0.000 1.113 28 F HN 0.477 nan 8.300 nan 0.000 0.521 29 V N 6.968 126.395 119.914 -0.813 0.000 2.339 29 V HA 0.059 4.184 4.120 0.007 0.000 0.261 29 V C 0.328 175.830 176.094 -0.987 0.000 1.058 29 V CA -0.321 61.568 62.300 -0.685 0.000 0.897 29 V CB 0.890 32.471 31.823 -0.404 0.000 1.052 29 V HN 0.683 nan 8.190 nan 0.000 0.480 30 D N 3.406 123.304 120.400 -0.838 0.000 2.370 30 D HA 0.098 4.742 4.640 0.007 0.000 0.230 30 D C 0.699 176.851 176.300 -0.246 0.000 1.143 30 D CA 0.076 53.704 54.000 -0.621 0.000 0.834 30 D CB 0.409 40.978 40.800 -0.385 0.000 0.944 30 D HN 0.673 nan 8.370 nan 0.000 0.504 31 E N -0.632 119.448 120.200 -0.200 0.000 2.359 31 E HA 0.248 4.602 4.350 0.007 0.000 0.255 31 E C -1.101 175.495 176.600 -0.006 0.000 1.191 31 E CA -0.649 55.716 56.400 -0.057 0.000 0.952 31 E CB 0.732 30.410 29.700 -0.036 0.000 1.152 31 E HN 0.082 nan 8.360 nan 0.000 0.496 32 Y N 1.474 121.743 120.300 -0.052 0.000 2.402 32 Y HA 0.322 4.876 4.550 0.008 0.000 0.332 32 Y C -1.179 174.705 175.900 -0.027 0.000 0.960 32 Y CA -0.567 57.514 58.100 -0.032 0.000 1.228 32 Y CB 0.864 39.312 38.460 -0.020 0.000 1.120 32 Y HN 0.306 nan 8.280 nan 0.000 0.491 33 D N 7.008 127.386 120.400 -0.036 0.000 2.752 33 D HA 0.295 4.939 4.640 0.007 0.000 0.242 33 D C -2.978 173.298 176.300 -0.040 0.000 1.295 33 D CA -1.188 52.820 54.000 0.013 0.000 0.846 33 D CB 0.836 41.642 40.800 0.010 0.000 1.454 33 D HN 0.242 nan 8.370 nan 0.000 0.535 34 P HA 0.237 nan 4.420 nan 0.000 0.268 34 P C -0.371 176.907 177.300 -0.036 0.000 1.204 34 P CA -0.122 62.945 63.100 -0.054 0.000 0.768 34 P CB 0.903 32.586 31.700 -0.029 0.000 0.842 35 T N 3.148 117.673 114.554 -0.049 0.000 2.882 35 T HA 0.227 4.581 4.350 0.007 0.000 0.287 35 T C 1.272 175.916 174.700 -0.093 0.000 0.992 35 T CA -0.348 61.724 62.100 -0.048 0.000 1.076 35 T CB 0.711 69.561 68.868 -0.030 0.000 0.961 35 T HN 0.169 nan 8.240 nan 0.000 0.490 36 I N 1.075 121.590 120.570 -0.092 0.000 2.962 36 I HA 0.320 4.494 4.170 0.007 0.000 0.246 36 I C 0.795 176.844 176.117 -0.114 0.000 1.091 36 I CA 0.725 61.935 61.300 -0.151 0.000 1.469 36 I CB -0.271 37.685 38.000 -0.074 0.000 1.324 36 I HN 0.655 nan 8.210 nan 0.000 0.461 37 E N 0.271 120.452 120.200 -0.032 0.000 2.451 37 E HA 0.248 4.602 4.350 0.007 0.000 0.295 37 E C -1.853 174.730 176.600 -0.028 0.000 0.966 37 E CA -0.358 56.041 56.400 -0.001 0.000 0.808 37 E CB 1.802 31.544 29.700 0.070 0.000 1.242 37 E HN 0.054 nan 8.360 nan 0.000 0.412 38 D N 1.752 122.130 120.400 -0.036 0.000 2.780 38 D HA 0.321 4.965 4.640 0.007 0.000 0.242 38 D C -1.237 174.971 176.300 -0.154 0.000 1.135 38 D CA -0.440 53.483 54.000 -0.128 0.000 0.859 38 D CB 2.237 42.999 40.800 -0.065 0.000 1.530 38 D HN 0.216 nan 8.370 nan 0.000 0.493 39 S N 1.484 117.003 115.700 -0.302 0.000 2.503 39 S HA 0.675 5.150 4.470 0.007 0.000 0.301 39 S C -1.615 172.762 174.600 -0.372 0.000 1.087 39 S CA -0.511 57.574 58.200 -0.192 0.000 1.042 39 S CB 0.576 63.714 63.200 -0.103 0.000 1.043 39 S HN 0.301 nan 8.310 nan 0.000 0.489 40 Y N 1.963 122.259 120.300 -0.007 0.000 2.421 40 Y HA 0.541 5.095 4.550 0.007 0.000 0.339 40 Y C 0.056 175.949 175.900 -0.012 0.000 0.996 40 Y CA -0.858 57.234 58.100 -0.013 0.000 1.046 40 Y CB 1.738 40.182 38.460 -0.026 0.000 1.226 40 Y HN 0.518 nan 8.280 nan 0.000 0.445 41 R N 2.171 122.747 120.500 0.126 0.000 2.439 41 R HA 0.616 4.961 4.340 0.007 0.000 0.310 41 R C -1.238 175.100 176.300 0.064 0.000 0.955 41 R CA -1.082 55.063 56.100 0.074 0.000 0.853 41 R CB 1.821 32.145 30.300 0.040 0.000 1.171 41 R HN 0.403 nan 8.270 nan 0.000 0.449 42 K N 1.756 122.184 120.400 0.047 0.000 2.578 42 K HA 0.142 4.466 4.320 0.007 0.000 0.250 42 K C -1.202 175.411 176.600 0.021 0.000 0.955 42 K CA -0.642 55.660 56.287 0.026 0.000 0.825 42 K CB 1.538 34.039 32.500 0.003 0.000 1.151 42 K HN 0.215 nan 8.250 nan 0.000 0.432 43 Q N 3.879 123.689 119.800 0.017 0.000 2.295 43 Q HA 0.341 4.685 4.340 0.007 0.000 0.259 43 Q C -1.169 174.835 176.000 0.007 0.000 0.976 43 Q CA -0.096 55.715 55.803 0.014 0.000 0.923 43 Q CB 1.104 29.849 28.738 0.011 0.000 1.185 43 Q HN 0.559 nan 8.270 nan 0.000 0.410 44 V N 3.623 123.538 119.914 0.003 0.000 3.158 44 V HA 0.608 4.732 4.120 0.007 0.000 0.311 44 V C -1.029 175.047 176.094 -0.030 0.000 1.181 44 V CA -0.743 61.548 62.300 -0.015 0.000 1.054 44 V CB 2.887 34.699 31.823 -0.018 0.000 1.085 44 V HN 0.541 nan 8.190 nan 0.000 0.446 45 V N 3.057 122.937 119.914 -0.057 0.000 2.540 45 V HA 0.597 4.721 4.120 0.007 0.000 0.302 45 V C -0.736 175.268 176.094 -0.150 0.000 1.035 45 V CA -0.369 61.890 62.300 -0.068 0.000 0.873 45 V CB 1.627 33.425 31.823 -0.042 0.000 0.992 45 V HN 0.589 nan 8.190 nan 0.000 0.428 46 I N 3.330 123.796 120.570 -0.173 0.000 2.478 46 I HA 0.434 4.609 4.170 0.007 0.000 0.287 46 I C -0.462 175.559 176.117 -0.159 0.000 1.042 46 I CA -0.564 60.562 61.300 -0.291 0.000 1.067 46 I CB 1.994 39.735 38.000 -0.431 0.000 1.233 46 I HN 0.623 nan 8.210 nan 0.000 0.431 47 D N 5.401 125.727 120.400 -0.123 0.000 2.686 47 D HA -0.206 4.439 4.640 0.007 0.000 0.235 47 D C 1.186 177.465 176.300 -0.035 0.000 1.160 47 D CA 1.577 55.543 54.000 -0.057 0.000 0.645 47 D CB -0.893 39.879 40.800 -0.047 0.000 1.039 47 D HN 1.169 nan 8.370 nan 0.000 0.423 48 G N 0.019 108.798 108.800 -0.035 0.000 2.189 48 G HA2 -0.385 3.579 3.960 0.007 0.000 0.267 48 G HA3 -0.385 3.579 3.960 0.007 0.000 0.267 48 G C 0.150 175.041 174.900 -0.016 0.000 0.975 48 G CA 0.731 45.819 45.100 -0.020 0.000 0.644 48 G HN 0.627 nan 8.290 nan 0.000 0.537 49 E N 1.065 121.255 120.200 -0.018 0.000 2.227 49 E HA 0.481 4.835 4.350 0.007 0.000 0.282 49 E C -0.116 176.485 176.600 0.003 0.000 1.015 49 E CA -0.309 56.093 56.400 0.003 0.000 0.823 49 E CB 0.509 30.226 29.700 0.029 0.000 1.081 49 E HN 0.101 nan 8.360 nan 0.000 0.396 50 T N 4.165 118.725 114.554 0.010 0.000 2.814 50 T HA 0.266 4.620 4.350 0.007 0.000 0.297 50 T C -0.224 174.495 174.700 0.032 0.000 0.956 50 T CA -0.335 61.770 62.100 0.009 0.000 1.123 50 T CB -0.380 68.491 68.868 0.004 0.000 0.902 50 T HN 0.593 nan 8.240 nan 0.000 0.528 51 C N 3.119 122.446 119.300 0.044 0.000 3.288 51 C HA 0.842 5.306 4.460 0.007 0.000 0.318 51 C C -0.979 174.057 174.990 0.078 0.000 1.356 51 C CA -1.424 57.648 59.018 0.090 0.000 1.359 51 C CB 0.293 28.185 27.740 0.253 0.000 1.688 51 C HN 0.900 nan 8.230 nan 0.000 0.467 52 L N 1.394 122.666 121.223 0.081 0.000 2.313 52 L HA 0.719 5.063 4.340 0.007 0.000 0.283 52 L C -1.089 175.848 176.870 0.112 0.000 1.013 52 L CA -0.590 54.291 54.840 0.068 0.000 0.816 52 L CB 1.254 43.333 42.059 0.033 0.000 1.236 52 L HN 0.744 nan 8.230 nan 0.000 0.419 53 L N 4.540 125.816 121.223 0.088 0.000 2.295 53 L HA 0.292 4.636 4.340 0.007 0.000 0.288 53 L C -0.512 176.405 176.870 0.078 0.000 1.079 53 L CA 0.261 55.155 54.840 0.091 0.000 0.830 53 L CB 0.446 42.530 42.059 0.042 0.000 1.200 53 L HN 0.559 nan 8.230 nan 0.000 0.438 54 D N 4.504 124.957 120.400 0.089 0.000 2.477 54 D HA 0.343 4.987 4.640 0.007 0.000 0.239 54 D C -0.364 175.984 176.300 0.080 0.000 1.102 54 D CA -0.229 53.815 54.000 0.073 0.000 0.901 54 D CB 0.238 41.069 40.800 0.051 0.000 1.026 54 D HN 0.312 nan 8.370 nan 0.000 0.515 55 I N 2.852 123.489 120.570 0.110 0.000 2.440 55 I HA 0.273 4.448 4.170 0.007 0.000 0.294 55 I C -0.409 175.788 176.117 0.132 0.000 0.995 55 I CA -0.942 60.438 61.300 0.134 0.000 1.306 55 I CB 1.623 39.724 38.000 0.168 0.000 1.407 55 I HN 0.223 nan 8.210 nan 0.000 0.501 56 L N 5.796 127.064 121.223 0.074 0.000 2.343 56 L HA 0.466 4.810 4.340 0.007 0.000 0.278 56 L C -1.184 175.698 176.870 0.020 0.000 0.996 56 L CA -0.240 54.616 54.840 0.026 0.000 0.831 56 L CB 1.406 43.436 42.059 -0.049 0.000 1.232 56 L HN 0.547 nan 8.230 nan 0.000 0.413 57 D N 3.015 123.460 120.400 0.074 0.000 2.249 57 D HA 0.440 5.085 4.640 0.007 0.000 0.246 57 D C 0.016 176.303 176.300 -0.021 0.000 1.114 57 D CA 0.194 54.234 54.000 0.066 0.000 0.854 57 D CB 1.433 42.349 40.800 0.194 0.000 1.132 57 D HN 0.680 nan 8.370 nan 0.000 0.461 58 T N 0.217 114.736 114.554 -0.059 0.000 2.919 58 T HA 0.790 5.145 4.350 0.007 0.000 0.282 58 T C -0.017 174.667 174.700 -0.026 0.000 1.020 58 T CA -0.957 61.096 62.100 -0.079 0.000 0.994 58 T CB 1.264 70.035 68.868 -0.162 0.000 1.180 58 T HN 0.342 nan 8.240 nan 0.000 0.566 59 A N 0.317 123.120 122.820 -0.029 0.000 2.363 59 A HA 0.643 4.968 4.320 0.007 0.000 0.270 59 A C 1.506 179.124 177.584 0.057 0.000 1.121 59 A CA -0.143 51.857 52.037 -0.062 0.000 0.800 59 A CB -0.050 18.787 19.000 -0.272 0.000 1.052 59 A HN 1.179 nan 8.150 nan 0.000 0.493 60 G N 0.278 109.108 108.800 0.049 0.000 2.587 60 G HA2 -0.077 3.887 3.960 0.007 0.000 0.217 60 G HA3 -0.077 3.887 3.960 0.007 0.000 0.217 60 G C 0.951 175.973 174.900 0.203 0.000 1.240 60 G CA 1.441 46.609 45.100 0.113 0.000 0.794 60 G HN 0.774 nan 8.290 nan 0.000 0.580 61 Q N -0.765 119.115 119.800 0.133 0.000 3.274 61 Q HA 0.485 4.829 4.340 0.007 0.000 0.240 61 Q C -0.132 175.926 176.000 0.096 0.000 1.075 61 Q CA 0.387 56.274 55.803 0.141 0.000 0.702 61 Q CB 1.452 30.255 28.738 0.108 0.000 3.188 61 Q HN 0.692 nan 8.270 nan 0.000 0.369 62 E N -1.152 119.099 120.200 0.084 0.000 6.073 62 E HA -0.183 4.171 4.350 0.007 0.000 0.550 62 E C -0.511 176.163 176.600 0.123 0.000 1.386 62 E CA 0.846 57.288 56.400 0.070 0.000 3.034 62 E CB -1.453 28.249 29.700 0.003 0.000 0.813 62 E HN 0.646 nan 8.360 nan 0.000 0.267 63 E N -0.138 120.142 120.200 0.134 0.000 2.482 63 E HA -0.047 4.307 4.350 0.007 0.000 0.200 63 E C -0.389 176.408 176.600 0.329 0.000 1.147 63 E CA 0.273 56.777 56.400 0.175 0.000 0.912 63 E CB -0.270 29.513 29.700 0.139 0.000 0.938 63 E HN 0.304 nan 8.360 nan 0.000 0.519 64 Y N 2.049 122.387 120.300 0.064 0.000 2.585 64 Y HA 0.108 4.662 4.550 0.007 0.000 0.354 64 Y C 0.810 176.731 175.900 0.035 0.000 1.024 64 Y CA -1.149 56.998 58.100 0.079 0.000 1.321 64 Y CB 0.428 38.982 38.460 0.155 0.000 1.151 64 Y HN 0.198 nan 8.280 nan 0.000 0.525 65 S N 1.403 117.139 115.700 0.060 0.000 4.150 65 S HA 0.455 4.930 4.470 0.007 0.000 0.193 65 S C 1.930 176.487 174.600 -0.072 0.000 1.010 65 S CA 0.022 58.220 58.200 -0.002 0.000 1.650 65 S CB -0.410 62.792 63.200 0.004 0.000 0.823 65 S HN 0.414 nan 8.310 nan 0.000 0.794 66 A N 0.950 123.721 122.820 -0.081 0.000 1.986 66 A HA -0.059 4.266 4.320 0.007 0.000 0.220 66 A C 2.155 179.643 177.584 -0.160 0.000 1.171 66 A CA 1.894 53.864 52.037 -0.112 0.000 0.640 66 A CB -1.222 17.726 19.000 -0.087 0.000 0.811 66 A HN 0.634 nan 8.150 nan 0.000 0.451 67 M N -0.729 118.772 119.600 -0.165 0.000 2.610 67 M HA -0.217 4.268 4.480 0.007 0.000 0.257 67 M C 1.805 177.840 176.300 -0.442 0.000 1.070 67 M CA 1.240 56.374 55.300 -0.276 0.000 1.047 67 M CB -0.188 32.239 32.600 -0.289 0.000 1.386 67 M HN 0.430 nan 8.290 nan 0.000 0.493 68 R N -0.799 119.455 120.500 -0.410 0.000 2.127 68 R HA -0.051 4.293 4.340 0.007 0.000 0.217 68 R C 1.410 177.250 176.300 -0.767 0.000 1.074 68 R CA 1.116 56.762 56.100 -0.756 0.000 0.991 68 R CB -0.252 29.762 30.300 -0.476 0.000 0.895 68 R HN 0.329 nan 8.270 nan 0.000 0.450 69 D N 1.062 121.225 120.400 -0.395 0.000 2.191 69 D HA -0.267 4.377 4.640 0.007 0.000 0.195 69 D C 1.773 177.951 176.300 -0.204 0.000 1.003 69 D CA 1.373 55.219 54.000 -0.256 0.000 0.867 69 D CB -0.115 40.588 40.800 -0.162 0.000 0.926 69 D HN 0.262 nan 8.370 nan 0.000 0.450 70 Q N -0.760 118.919 119.800 -0.202 0.000 2.061 70 Q HA -0.225 4.120 4.340 0.007 0.000 0.204 70 Q C 2.161 178.175 176.000 0.022 0.000 0.984 70 Q CA 1.597 57.351 55.803 -0.081 0.000 0.846 70 Q CB -0.155 28.544 28.738 -0.065 0.000 0.902 70 Q HN 0.619 nan 8.270 nan 0.000 0.421 71 Y N -2.269 118.055 120.300 0.039 0.000 2.420 71 Y HA 0.141 4.695 4.550 0.007 0.000 0.292 71 Y C 1.888 177.899 175.900 0.184 0.000 1.119 71 Y CA 0.364 58.521 58.100 0.095 0.000 1.229 71 Y CB -0.462 38.068 38.460 0.116 0.000 1.026 71 Y HN -0.007 nan 8.280 nan 0.000 0.554 72 M N 0.458 120.174 119.600 0.193 0.000 2.296 72 M HA -0.104 4.380 4.480 0.007 0.000 0.265 72 M C 2.400 178.843 176.300 0.239 0.000 1.064 72 M CA 1.535 57.008 55.300 0.289 0.000 1.109 72 M CB -0.197 32.364 32.600 -0.065 0.000 1.396 72 M HN 0.269 nan 8.290 nan 0.000 0.430 73 R N 0.074 120.639 120.500 0.109 0.000 2.092 73 R HA -0.118 4.226 4.340 0.007 0.000 0.231 73 R C 2.062 178.430 176.300 0.114 0.000 1.119 73 R CA 2.016 58.167 56.100 0.084 0.000 0.970 73 R CB -0.085 30.234 30.300 0.031 0.000 0.864 73 R HN 0.456 nan 8.270 nan 0.000 0.440 74 T N -3.192 111.441 114.554 0.132 0.000 3.040 74 T HA 0.207 4.561 4.350 0.007 0.000 0.252 74 T C 1.027 175.776 174.700 0.082 0.000 1.064 74 T CA 0.170 62.331 62.100 0.100 0.000 1.110 74 T CB 0.165 69.084 68.868 0.084 0.000 0.921 74 T HN 0.220 nan 8.240 nan 0.000 0.480 75 G N 0.998 109.855 108.800 0.096 0.000 2.365 75 G HA2 0.277 4.241 3.960 0.007 0.000 0.249 75 G HA3 0.277 4.241 3.960 0.007 0.000 0.249 75 G C 0.345 175.176 174.900 -0.116 0.000 1.288 75 G CA -0.421 44.609 45.100 -0.116 0.000 0.887 75 G HN 0.441 nan 8.290 nan 0.000 0.524 76 E N 1.459 121.589 120.200 -0.117 0.000 2.086 76 E HA 0.069 4.423 4.350 0.007 0.000 0.190 76 E C 1.449 177.995 176.600 -0.091 0.000 0.975 76 E CA 0.689 57.066 56.400 -0.038 0.000 0.813 76 E CB 0.299 30.011 29.700 0.020 0.000 0.768 76 E HN 0.525 nan 8.360 nan 0.000 0.457 77 G N 0.016 108.672 108.800 -0.239 0.000 2.519 77 G HA2 0.538 4.502 3.960 0.007 0.000 0.307 77 G HA3 0.538 4.502 3.960 0.007 0.000 0.307 77 G C -1.304 173.274 174.900 -0.537 0.000 1.266 77 G CA -0.613 44.365 45.100 -0.204 0.000 0.970 77 G HN -0.073 nan 8.290 nan 0.000 0.481 78 F N 0.074 120.018 119.950 -0.009 0.000 2.532 78 F HA 0.500 5.030 4.527 0.006 0.000 0.321 78 F C 0.180 175.946 175.800 -0.057 0.000 1.089 78 F CA -0.819 57.170 58.000 -0.017 0.000 0.926 78 F CB 2.437 41.434 39.000 -0.004 0.000 1.168 78 F HN 0.036 nan 8.300 nan 0.000 0.459 79 L N 3.349 124.595 121.223 0.038 0.000 2.262 79 L HA 0.371 4.715 4.340 0.007 0.000 0.288 79 L C -1.075 175.798 176.870 0.005 0.000 1.035 79 L CA -0.467 54.336 54.840 -0.060 0.000 0.820 79 L CB 0.840 42.754 42.059 -0.241 0.000 1.204 79 L HN 0.680 nan 8.230 nan 0.000 0.424 80 C N 4.309 123.636 119.300 0.046 0.000 2.246 80 C HA 0.440 4.904 4.460 0.007 0.000 0.329 80 C C 0.518 175.564 174.990 0.093 0.000 1.221 80 C CA -0.843 58.204 59.018 0.048 0.000 1.697 80 C CB 0.390 28.187 27.740 0.095 0.000 2.312 80 C HN 0.423 nan 8.230 nan 0.000 0.509 81 V N 5.180 125.109 119.914 0.025 0.000 2.435 81 V HA 0.654 4.778 4.120 0.007 0.000 0.290 81 V C -0.095 176.087 176.094 0.147 0.000 1.030 81 V CA -0.314 62.000 62.300 0.023 0.000 0.881 81 V CB 0.836 32.620 31.823 -0.065 0.000 0.983 81 V HN 0.779 nan 8.190 nan 0.000 0.445 82 F N 2.188 122.192 119.950 0.089 0.000 2.679 82 F HA 1.012 5.543 4.527 0.006 0.000 0.341 82 F C -0.089 175.771 175.800 0.100 0.000 1.095 82 F CA -1.569 56.505 58.000 0.124 0.000 1.004 82 F CB 1.490 40.632 39.000 0.236 0.000 1.388 82 F HN 0.564 nan 8.300 nan 0.000 0.505 83 A N 0.961 123.884 122.820 0.172 0.000 2.342 83 A HA 0.620 4.944 4.320 0.007 0.000 0.323 83 A C 0.254 177.922 177.584 0.139 0.000 1.125 83 A CA -0.609 51.440 52.037 0.020 0.000 0.785 83 A CB 0.583 19.622 19.000 0.065 0.000 1.221 83 A HN 1.052 nan 8.150 nan 0.000 0.463 84 I N 0.263 120.845 120.570 0.020 0.000 3.334 84 I HA -0.016 4.159 4.170 0.007 0.000 0.282 84 I C 0.933 177.105 176.117 0.091 0.000 1.313 84 I CA 1.220 62.584 61.300 0.106 0.000 1.396 84 I CB -0.417 37.601 38.000 0.031 0.000 1.054 84 I HN 0.528 nan 8.210 nan 0.000 0.495 85 N N 0.515 119.263 118.700 0.080 0.000 2.235 85 N HA 0.081 4.825 4.740 0.007 0.000 0.231 85 N C -0.322 175.238 175.510 0.083 0.000 1.177 85 N CA -0.120 52.967 53.050 0.062 0.000 0.874 85 N CB -0.234 38.277 38.487 0.041 0.000 1.097 85 N HN 0.349 nan 8.380 nan 0.000 0.518 86 N N 0.153 118.931 118.700 0.130 0.000 2.617 86 N HA 0.251 4.996 4.740 0.007 0.000 0.263 86 N C 0.032 175.645 175.510 0.172 0.000 1.074 86 N CA -0.214 52.919 53.050 0.138 0.000 0.841 86 N CB 1.275 39.849 38.487 0.145 0.000 1.221 86 N HN -0.093 nan 8.380 nan 0.000 0.529 87 T N 1.818 116.449 114.554 0.129 0.000 2.821 87 T HA -0.058 4.297 4.350 0.007 0.000 0.267 87 T C 1.583 176.383 174.700 0.167 0.000 1.046 87 T CA 0.998 63.185 62.100 0.145 0.000 1.139 87 T CB 0.171 69.096 68.868 0.094 0.000 0.871 87 T HN 0.438 nan 8.240 nan 0.000 0.454 88 K N 1.312 121.789 120.400 0.128 0.000 2.032 88 K HA -0.138 4.186 4.320 0.007 0.000 0.209 88 K C 2.754 179.435 176.600 0.135 0.000 1.048 88 K CA 1.767 58.120 56.287 0.111 0.000 0.927 88 K CB -0.250 32.306 32.500 0.093 0.000 0.712 88 K HN 0.462 nan 8.250 nan 0.000 0.441 89 S N 0.275 116.082 115.700 0.179 0.000 2.419 89 S HA -0.162 4.313 4.470 0.007 0.000 0.233 89 S C 1.818 176.565 174.600 0.245 0.000 1.016 89 S CA 0.836 59.169 58.200 0.221 0.000 0.974 89 S CB -0.430 62.920 63.200 0.250 0.000 0.786 89 S HN 0.351 nan 8.310 nan 0.000 0.492 90 F N 2.557 122.529 119.950 0.038 0.000 2.234 90 F HA 0.208 4.739 4.527 0.007 0.000 0.296 90 F C 2.165 177.882 175.800 -0.138 0.000 1.089 90 F CA 1.098 58.949 58.000 -0.249 0.000 1.343 90 F CB -0.352 38.373 39.000 -0.459 0.000 1.040 90 F HN 0.193 nan 8.300 nan 0.000 0.498 91 E N -0.108 120.023 120.200 -0.114 0.000 2.107 91 E HA -0.182 4.172 4.350 0.007 0.000 0.191 91 E C 1.566 178.131 176.600 -0.058 0.000 0.982 91 E CA 1.173 57.482 56.400 -0.152 0.000 0.809 91 E CB -0.271 29.416 29.700 -0.021 0.000 0.756 91 E HN 0.406 nan 8.360 nan 0.000 0.459 92 D N 0.982 121.404 120.400 0.037 0.000 2.309 92 D HA -0.134 4.510 4.640 0.007 0.000 0.212 92 D C 1.767 178.171 176.300 0.174 0.000 0.968 92 D CA 0.505 54.572 54.000 0.111 0.000 0.882 92 D CB -0.066 40.849 40.800 0.193 0.000 0.918 92 D HN 0.141 nan 8.370 nan 0.000 0.503 93 I N 0.878 121.510 120.570 0.105 0.000 2.248 93 I HA -0.287 3.888 4.170 0.007 0.000 0.248 93 I C 2.295 178.476 176.117 0.105 0.000 1.107 93 I CA 1.270 62.651 61.300 0.134 0.000 1.373 93 I CB -1.151 36.850 38.000 0.001 0.000 1.055 93 I HN 0.173 nan 8.210 nan 0.000 0.418 94 H N 1.219 120.299 119.070 0.016 0.000 2.319 94 H HA -0.221 4.338 4.556 0.006 0.000 0.299 94 H C 2.207 177.527 175.328 -0.014 0.000 1.092 94 H CA 2.112 58.174 56.048 0.024 0.000 1.302 94 H CB -0.038 29.711 29.762 -0.021 0.000 1.373 94 H HN 0.196 nan 8.280 nan 0.000 0.497 95 Q N -0.597 119.104 119.800 -0.164 0.000 2.152 95 Q HA -0.156 4.188 4.340 0.007 0.000 0.206 95 Q C 1.931 177.760 176.000 -0.285 0.000 0.985 95 Q CA 2.047 57.719 55.803 -0.219 0.000 0.863 95 Q CB -0.361 28.279 28.738 -0.163 0.000 0.904 95 Q HN 0.640 nan 8.270 nan 0.000 0.422 96 Y N -0.733 119.472 120.300 -0.158 0.000 2.206 96 Y HA -0.122 4.431 4.550 0.006 0.000 0.292 96 Y C 2.380 178.128 175.900 -0.253 0.000 1.123 96 Y CA 1.250 59.259 58.100 -0.152 0.000 1.142 96 Y CB -0.143 38.274 38.460 -0.072 0.000 1.006 96 Y HN 0.020 nan 8.280 nan 0.000 0.518 97 R N 1.059 121.474 120.500 -0.142 0.000 2.096 97 R HA -0.178 4.167 4.340 0.007 0.000 0.240 97 R C 1.757 177.854 176.300 -0.339 0.000 1.139 97 R CA 1.999 57.902 56.100 -0.328 0.000 0.952 97 R CB -0.510 29.483 30.300 -0.511 0.000 0.854 97 R HN 0.126 nan 8.270 nan 0.000 0.436 98 E N 0.441 120.419 120.200 -0.370 0.000 2.110 98 E HA -0.225 4.130 4.350 0.007 0.000 0.193 98 E C 1.855 178.329 176.600 -0.210 0.000 0.988 98 E CA 1.453 57.681 56.400 -0.287 0.000 0.804 98 E CB -0.226 29.291 29.700 -0.306 0.000 0.745 98 E HN 0.656 nan 8.360 nan 0.000 0.458 99 Q N 0.035 119.708 119.800 -0.211 0.000 2.187 99 Q HA -0.007 4.337 4.340 0.007 0.000 0.199 99 Q C 2.166 178.048 176.000 -0.197 0.000 0.957 99 Q CA 0.552 56.246 55.803 -0.182 0.000 0.857 99 Q CB 0.085 28.712 28.738 -0.186 0.000 0.929 99 Q HN 0.236 nan 8.270 nan 0.000 0.453 100 I N 0.388 120.809 120.570 -0.248 0.000 2.353 100 I HA -0.239 3.936 4.170 0.007 0.000 0.248 100 I C 2.008 177.983 176.117 -0.237 0.000 1.119 100 I CA 1.063 62.165 61.300 -0.330 0.000 1.417 100 I CB -0.050 37.621 38.000 -0.549 0.000 1.078 100 I HN 0.137 nan 8.210 nan 0.000 0.421 101 K N 0.388 120.664 120.400 -0.206 0.000 2.097 101 K HA -0.175 4.150 4.320 0.007 0.000 0.205 101 K C 2.244 178.782 176.600 -0.103 0.000 1.050 101 K CA 0.968 57.170 56.287 -0.141 0.000 0.938 101 K CB -0.209 32.210 32.500 -0.135 0.000 0.718 101 K HN 0.193 nan 8.250 nan 0.000 0.442 102 R N 1.373 121.806 120.500 -0.112 0.000 2.083 102 R HA -0.147 4.197 4.340 0.007 0.000 0.237 102 R C 2.131 178.384 176.300 -0.078 0.000 1.137 102 R CA 2.094 58.142 56.100 -0.087 0.000 0.951 102 R CB -0.259 29.985 30.300 -0.094 0.000 0.851 102 R HN 0.205 nan 8.270 nan 0.000 0.434 103 V N -1.256 118.602 119.914 -0.094 0.000 2.591 103 V HA 0.004 4.128 4.120 0.007 0.000 0.249 103 V C 1.726 177.794 176.094 -0.043 0.000 1.053 103 V CA 1.249 63.507 62.300 -0.071 0.000 1.068 103 V CB -0.436 31.335 31.823 -0.087 0.000 0.689 103 V HN 0.157 nan 8.190 nan 0.000 0.462 104 K N -0.240 120.134 120.400 -0.044 0.000 2.525 104 K HA 0.002 4.327 4.320 0.007 0.000 0.192 104 K C 0.210 176.810 176.600 -0.000 0.000 1.029 104 K CA 0.634 56.917 56.287 -0.006 0.000 1.029 104 K CB -0.269 32.232 32.500 0.002 0.000 0.814 104 K HN 0.463 nan 8.250 nan 0.000 0.503 105 D N 1.224 121.614 120.400 -0.016 0.000 2.837 105 D HA -0.133 4.512 4.640 0.007 0.000 0.230 105 D C -0.506 175.795 176.300 0.003 0.000 1.152 105 D CA 1.450 55.446 54.000 -0.008 0.000 0.736 105 D CB -1.251 39.550 40.800 0.001 0.000 1.084 105 D HN 0.438 nan 8.370 nan 0.000 0.429 106 S N -2.090 113.609 115.700 -0.001 0.000 2.607 106 S HA 0.556 5.030 4.470 0.007 0.000 0.273 106 S C 0.186 174.786 174.600 -0.001 0.000 1.148 106 S CA -0.887 57.323 58.200 0.017 0.000 0.833 106 S CB 2.539 65.774 63.200 0.058 0.000 1.130 106 S HN -0.228 nan 8.310 nan 0.000 0.470 107 D N 0.221 120.631 120.400 0.018 0.000 2.355 107 D HA 0.188 4.833 4.640 0.007 0.000 0.206 107 D C -0.546 175.770 176.300 0.028 0.000 1.010 107 D CA 0.699 54.705 54.000 0.009 0.000 0.875 107 D CB 0.183 40.993 40.800 0.017 0.000 0.966 107 D HN 0.628 nan 8.370 nan 0.000 0.512 108 D N 1.090 121.537 120.400 0.078 0.000 2.440 108 D HA 0.211 4.855 4.640 0.007 0.000 0.239 108 D C -1.134 175.238 176.300 0.120 0.000 1.084 108 D CA -0.380 53.695 54.000 0.124 0.000 0.843 108 D CB 1.845 42.767 40.800 0.202 0.000 1.097 108 D HN -0.201 nan 8.370 nan 0.000 0.531 109 V N 3.840 123.755 119.914 0.002 0.000 2.540 109 V HA 0.554 4.679 4.120 0.007 0.000 0.302 109 V C -2.700 173.359 176.094 -0.059 0.000 1.035 109 V CA -2.135 60.117 62.300 -0.080 0.000 0.873 109 V CB 2.075 33.885 31.823 -0.023 0.000 0.992 109 V HN 0.324 nan 8.190 nan 0.000 0.428 110 P HA 0.241 nan 4.420 nan 0.000 0.260 110 P C -0.668 176.687 177.300 0.091 0.000 1.185 110 P CA 0.619 63.711 63.100 -0.014 0.000 0.763 110 P CB 0.157 31.830 31.700 -0.046 0.000 0.776 111 M N 3.382 123.032 119.600 0.084 0.000 2.603 111 M HA 0.550 5.035 4.480 0.007 0.000 0.275 111 M C -1.785 174.570 176.300 0.092 0.000 1.226 111 M CA -0.979 54.387 55.300 0.110 0.000 0.870 111 M CB 2.419 35.071 32.600 0.086 0.000 1.716 111 M HN 0.135 nan 8.290 nan 0.000 0.482 112 V N 3.091 123.058 119.914 0.089 0.000 2.808 112 V HA 0.675 4.799 4.120 0.007 0.000 0.308 112 V C -2.273 173.900 176.094 0.131 0.000 1.099 112 V CA -0.796 61.561 62.300 0.094 0.000 0.920 112 V CB 2.127 33.962 31.823 0.021 0.000 1.014 112 V HN 0.878 nan 8.190 nan 0.000 0.425 113 L N 6.126 127.488 121.223 0.232 0.000 2.305 113 L HA 0.723 5.067 4.340 0.007 0.000 0.281 113 L C -0.453 176.588 176.870 0.284 0.000 1.085 113 L CA 0.308 55.358 54.840 0.351 0.000 0.813 113 L CB 1.486 43.849 42.059 0.508 0.000 1.157 113 L HN 0.667 nan 8.230 nan 0.000 0.436 114 V N 4.711 124.720 119.914 0.159 0.000 2.407 114 V HA 0.521 4.645 4.120 0.007 0.000 0.291 114 V C 0.532 176.432 176.094 -0.323 0.000 1.018 114 V CA -0.508 61.734 62.300 -0.097 0.000 0.842 114 V CB 1.359 33.088 31.823 -0.158 0.000 0.996 114 V HN 0.882 nan 8.190 nan 0.000 0.426 115 G N 3.232 111.771 108.800 -0.435 0.000 2.696 115 G HA2 0.309 4.274 3.960 0.007 0.000 0.329 115 G HA3 0.309 4.274 3.960 0.007 0.000 0.329 115 G C -0.212 174.399 174.900 -0.481 0.000 0.973 115 G CA -0.306 44.306 45.100 -0.813 0.000 1.257 115 G HN 0.599 nan 8.290 nan 0.000 0.456 116 N N 1.291 119.714 118.700 -0.461 0.000 2.463 116 N HA 0.269 5.014 4.740 0.007 0.000 0.270 116 N C 0.629 176.031 175.510 -0.180 0.000 1.205 116 N CA -0.327 52.571 53.050 -0.254 0.000 0.974 116 N CB 0.453 38.829 38.487 -0.184 0.000 1.197 116 N HN 0.492 nan 8.380 nan 0.000 0.504 117 K N -0.004 120.319 120.400 -0.128 0.000 3.263 117 K HA -0.168 4.156 4.320 0.007 0.000 0.277 117 K C 0.794 177.343 176.600 -0.084 0.000 1.207 117 K CA 0.716 56.949 56.287 -0.090 0.000 0.818 117 K CB -2.576 29.896 32.500 -0.047 0.000 1.313 117 K HN 0.719 nan 8.250 nan 0.000 0.512 118 C N -0.706 118.531 119.300 -0.104 0.000 2.449 118 C HA -0.058 4.407 4.460 0.007 0.000 0.283 118 C C 2.115 177.061 174.990 -0.074 0.000 1.453 118 C CA 0.769 59.736 59.018 -0.085 0.000 1.779 118 C CB -0.529 27.151 27.740 -0.101 0.000 1.779 118 C HN 0.617 nan 8.230 nan 0.000 0.546 119 D N 1.543 121.890 120.400 -0.089 0.000 2.269 119 D HA -0.062 4.582 4.640 0.007 0.000 0.208 119 D C 0.681 176.945 176.300 -0.059 0.000 0.963 119 D CA 0.460 54.408 54.000 -0.085 0.000 0.864 119 D CB -0.370 40.356 40.800 -0.124 0.000 0.936 119 D HN 0.549 nan 8.370 nan 0.000 0.505 120 L N 1.419 122.613 121.223 -0.047 0.000 2.360 120 L HA 0.353 4.697 4.340 0.007 0.000 0.276 120 L C 0.754 177.613 176.870 -0.018 0.000 1.121 120 L CA -0.747 54.078 54.840 -0.025 0.000 0.845 120 L CB 1.116 43.167 42.059 -0.013 0.000 1.143 120 L HN -0.036 nan 8.230 nan 0.000 0.452 121 A N 3.810 126.622 122.820 -0.013 0.000 2.371 121 A HA 0.637 4.961 4.320 0.007 0.000 0.257 121 A C 0.793 178.376 177.584 -0.002 0.000 1.089 121 A CA 0.287 52.319 52.037 -0.009 0.000 0.794 121 A CB 0.539 19.534 19.000 -0.007 0.000 1.029 121 A HN 1.420 nan 8.150 nan 0.000 0.488 122 A N 1.065 123.884 122.820 -0.000 0.000 3.122 122 A HA 0.010 4.335 4.320 0.007 0.000 0.272 122 A C 0.157 177.746 177.584 0.008 0.000 1.344 122 A CA 0.733 52.773 52.037 0.005 0.000 0.735 122 A CB -2.061 nan 19.000 nan 0.000 1.063 122 A HN 1.848 nan 8.150 nan 0.000 0.425 123 R N -0.562 119.941 120.500 0.005 0.000 2.540 123 R HA 0.808 5.152 4.340 0.007 0.000 0.287 123 R C 0.760 177.063 176.300 0.006 0.000 0.980 123 R CA -0.099 56.007 56.100 0.009 0.000 0.966 123 R CB 0.868 31.171 30.300 0.006 0.000 1.106 123 R HN 0.775 nan 8.270 nan 0.000 0.480 124 T N -2.135 112.425 114.554 0.010 0.000 3.010 124 T HA 0.184 4.539 4.350 0.007 0.000 0.257 124 T C 0.182 174.860 174.700 -0.037 0.000 1.020 124 T CA -0.309 61.790 62.100 -0.001 0.000 0.938 124 T CB 0.419 69.299 68.868 0.020 0.000 1.049 124 T HN 0.253 nan 8.240 nan 0.000 0.522 125 V N 3.164 123.045 119.914 -0.055 0.000 2.326 125 V HA 0.396 4.520 4.120 0.007 0.000 0.281 125 V C -0.416 175.592 176.094 -0.144 0.000 1.015 125 V CA -1.033 61.155 62.300 -0.186 0.000 0.823 125 V CB 1.207 32.911 31.823 -0.199 0.000 1.009 125 V HN 0.292 nan 8.190 nan 0.000 0.436 126 E N 2.183 122.287 120.200 -0.161 0.000 2.392 126 E HA 0.250 4.604 4.350 0.007 0.000 0.259 126 E C 1.073 177.600 176.600 -0.123 0.000 1.108 126 E CA -0.131 56.209 56.400 -0.100 0.000 0.916 126 E CB 1.189 30.840 29.700 -0.081 0.000 0.989 126 E HN 0.523 nan 8.360 nan 0.000 0.432 127 S N 1.639 117.320 115.700 -0.032 0.000 2.428 127 S HA -0.068 4.406 4.470 0.007 0.000 0.230 127 S C 1.623 176.177 174.600 -0.077 0.000 1.014 127 S CA 0.267 58.471 58.200 0.008 0.000 0.957 127 S CB 0.117 63.406 63.200 0.149 0.000 0.784 127 S HN 0.312 nan 8.310 nan 0.000 0.499 128 R N 1.721 122.183 120.500 -0.063 0.000 2.096 128 R HA -0.124 4.220 4.340 0.007 0.000 0.240 128 R C 2.324 178.555 176.300 -0.114 0.000 1.139 128 R CA 1.487 57.546 56.100 -0.068 0.000 0.952 128 R CB -0.820 29.449 30.300 -0.051 0.000 0.854 128 R HN 0.593 nan 8.270 nan 0.000 0.436 129 Q N -0.489 119.221 119.800 -0.150 0.000 2.030 129 Q HA -0.110 4.234 4.340 0.007 0.000 0.204 129 Q C 2.080 177.986 176.000 -0.156 0.000 0.986 129 Q CA 1.850 57.562 55.803 -0.153 0.000 0.843 129 Q CB -0.203 28.375 28.738 -0.268 0.000 0.904 129 Q HN 0.367 nan 8.270 nan 0.000 0.420 130 A N 0.374 122.978 122.820 -0.361 0.000 2.014 130 A HA -0.189 4.136 4.320 0.007 0.000 0.218 130 A C 1.981 179.161 177.584 -0.673 0.000 1.163 130 A CA 1.296 53.048 52.037 -0.476 0.000 0.652 130 A CB -0.260 18.366 19.000 -0.624 0.000 0.808 130 A HN 0.210 nan 8.150 nan 0.000 0.449 131 Q N 0.650 120.156 119.800 -0.490 0.000 2.049 131 Q HA -0.135 4.209 4.340 0.007 0.000 0.198 131 Q C 1.255 177.180 176.000 -0.124 0.000 0.971 131 Q CA 2.069 57.738 55.803 -0.225 0.000 0.833 131 Q CB -0.325 28.381 28.738 -0.053 0.000 0.896 131 Q HN 0.581 nan 8.270 nan 0.000 0.434 132 D N -0.117 120.214 120.400 -0.114 0.000 2.117 132 D HA -0.156 4.488 4.640 0.007 0.000 0.197 132 D C 1.782 177.996 176.300 -0.145 0.000 0.987 132 D CA 0.833 54.777 54.000 -0.094 0.000 0.829 132 D CB -0.330 40.425 40.800 -0.075 0.000 0.961 132 D HN 0.232 nan 8.370 nan 0.000 0.460 133 L N 1.104 122.217 121.223 -0.183 0.000 1.989 133 L HA -0.113 4.232 4.340 0.007 0.000 0.211 133 L C 2.164 178.773 176.870 -0.435 0.000 1.071 133 L CA 1.916 56.550 54.840 -0.343 0.000 0.749 133 L CB -1.052 40.824 42.059 -0.304 0.000 0.890 133 L HN 0.006 nan 8.230 nan 0.000 0.431 134 A N -0.632 122.061 122.820 -0.211 0.000 1.883 134 A HA -0.259 4.066 4.320 0.007 0.000 0.217 134 A C 2.481 180.054 177.584 -0.019 0.000 1.186 134 A CA 1.850 53.864 52.037 -0.038 0.000 0.624 134 A CB -0.694 18.371 19.000 0.107 0.000 0.822 134 A HN 0.469 nan 8.150 nan 0.000 0.444 135 R N -0.271 120.208 120.500 -0.034 0.000 2.119 135 R HA -0.151 4.193 4.340 0.007 0.000 0.246 135 R C 2.496 178.786 176.300 -0.016 0.000 1.146 135 R CA 1.894 57.989 56.100 -0.009 0.000 0.962 135 R CB -0.465 29.823 30.300 -0.020 0.000 0.863 135 R HN 0.576 nan 8.270 nan 0.000 0.442 136 S N -0.505 115.139 115.700 -0.094 0.000 2.368 136 S HA -0.079 4.395 4.470 0.007 0.000 0.224 136 S C 0.162 174.807 174.600 0.075 0.000 1.029 136 S CA 0.798 58.963 58.200 -0.059 0.000 0.988 136 S CB -0.199 62.913 63.200 -0.146 0.000 0.838 136 S HN 0.171 nan 8.310 nan 0.000 0.462 137 Y N 1.062 121.376 120.300 0.023 0.000 2.357 137 Y HA 0.426 4.978 4.550 0.003 0.000 0.340 137 Y C 1.337 177.260 175.900 0.038 0.000 1.260 137 Y CA -1.491 56.625 58.100 0.028 0.000 1.425 137 Y CB -0.256 38.221 38.460 0.029 0.000 1.326 137 Y HN 0.053 nan 8.280 nan 0.000 0.580 138 G N 2.418 111.329 108.800 0.185 0.000 3.506 138 G HA2 0.440 4.404 3.960 0.007 0.000 0.268 138 G HA3 0.440 4.404 3.960 0.007 0.000 0.268 138 G C -0.655 174.330 174.900 0.141 0.000 0.959 138 G CA 0.006 45.184 45.100 0.130 0.000 1.823 138 G HN 0.361 nan 8.290 nan 0.000 0.615 139 I N 0.930 121.605 120.570 0.175 0.000 2.509 139 I HA 0.409 4.584 4.170 0.007 0.000 0.293 139 I C -2.252 173.966 176.117 0.168 0.000 1.020 139 I CA -2.523 58.885 61.300 0.180 0.000 1.088 139 I CB 3.057 41.213 38.000 0.260 0.000 1.267 139 I HN 0.051 nan 8.210 nan 0.000 0.430 140 P HA 0.067 nan 4.420 nan 0.000 0.271 140 P C -1.669 175.761 177.300 0.216 0.000 1.218 140 P CA 0.066 63.252 63.100 0.144 0.000 0.780 140 P CB 0.232 31.985 31.700 0.089 0.000 0.901 141 Y N 4.331 124.673 120.300 0.069 0.000 2.335 141 Y HA 0.637 5.191 4.550 0.006 0.000 0.338 141 Y C -0.855 175.070 175.900 0.042 0.000 0.977 141 Y CA -1.534 56.614 58.100 0.080 0.000 1.114 141 Y CB 0.716 39.232 38.460 0.093 0.000 1.182 141 Y HN 0.270 nan 8.280 nan 0.000 0.463 142 I N 4.749 125.014 120.570 -0.508 0.000 2.569 142 I HA 0.435 4.609 4.170 0.007 0.000 0.290 142 I C -1.427 174.286 176.117 -0.672 0.000 1.088 142 I CA -0.399 60.572 61.300 -0.548 0.000 1.047 142 I CB 1.879 39.736 38.000 -0.238 0.000 1.237 142 I HN 0.657 nan 8.210 nan 0.000 0.421 143 E N 5.025 124.863 120.200 -0.603 0.000 2.313 143 E HA 0.482 4.836 4.350 0.007 0.000 0.276 143 E C -0.520 175.925 176.600 -0.259 0.000 1.031 143 E CA -0.265 55.895 56.400 -0.401 0.000 0.857 143 E CB 1.217 30.747 29.700 -0.282 0.000 1.040 143 E HN 0.761 nan 8.360 nan 0.000 0.408 144 T N -1.040 113.377 114.554 -0.229 0.000 2.865 144 T HA 0.551 4.906 4.350 0.007 0.000 0.294 144 T C -0.585 174.020 174.700 -0.158 0.000 1.119 144 T CA -0.909 61.084 62.100 -0.178 0.000 1.007 144 T CB 1.888 70.657 68.868 -0.165 0.000 1.225 144 T HN 0.232 nan 8.240 nan 0.000 0.515 145 S N -0.529 115.083 115.700 -0.147 0.000 2.720 145 S HA 0.599 5.073 4.470 0.007 0.000 0.278 145 S C 0.835 175.330 174.600 -0.176 0.000 1.172 145 S CA -0.142 57.959 58.200 -0.166 0.000 1.019 145 S CB 0.823 63.914 63.200 -0.181 0.000 1.049 145 S HN 1.225 nan 8.310 nan 0.000 0.483 146 A N 4.653 127.379 122.820 -0.158 0.000 2.119 146 A HA 0.092 4.416 4.320 0.007 0.000 0.217 146 A C 1.912 179.271 177.584 -0.375 0.000 1.153 146 A CA 1.128 53.100 52.037 -0.109 0.000 0.692 146 A CB -0.263 18.780 19.000 0.072 0.000 0.799 146 A HN 0.797 nan 8.150 nan 0.000 0.458 147 K N -0.843 119.081 120.400 -0.792 0.000 2.005 147 K HA -0.076 4.248 4.320 0.007 0.000 0.206 147 K C 1.819 178.082 176.600 -0.562 0.000 1.044 147 K CA 1.732 57.211 56.287 -1.346 0.000 0.942 147 K CB -0.253 31.541 32.500 -1.177 0.000 0.727 147 K HN 0.315 nan 8.250 nan 0.000 0.439 148 T N -0.015 114.330 114.554 -0.349 0.000 2.985 148 T HA -0.010 4.344 4.350 0.007 0.000 0.266 148 T C 0.601 175.211 174.700 -0.150 0.000 1.076 148 T CA 0.991 62.969 62.100 -0.203 0.000 1.135 148 T CB -0.100 68.670 68.868 -0.164 0.000 0.890 148 T HN 0.416 nan 8.240 nan 0.000 0.480 149 R N 0.295 120.701 120.500 -0.157 0.000 3.854 149 R HA -0.125 4.219 4.340 0.007 0.000 0.430 149 R C -0.026 176.208 176.300 -0.109 0.000 1.068 149 R CA 0.255 56.288 56.100 -0.112 0.000 1.104 149 R CB -1.587 28.663 30.300 -0.084 0.000 1.729 149 R HN 0.390 nan 8.270 nan 0.000 0.533 150 Q N 0.094 119.822 119.800 -0.120 0.000 2.255 150 Q HA 0.211 4.555 4.340 0.007 0.000 0.280 150 Q C 1.116 177.045 176.000 -0.118 0.000 1.068 150 Q CA 1.628 57.364 55.803 -0.111 0.000 0.911 150 Q CB 0.553 29.225 28.738 -0.111 0.000 1.157 150 Q HN 0.509 nan 8.270 nan 0.000 0.380 151 G N 2.275 111.006 108.800 -0.115 0.000 2.205 151 G HA2 -0.348 3.617 3.960 0.007 0.000 0.261 151 G HA3 -0.348 3.617 3.960 0.007 0.000 0.261 151 G C 0.615 175.444 174.900 -0.118 0.000 0.980 151 G CA 0.687 45.711 45.100 -0.126 0.000 0.632 151 G HN 0.815 nan 8.290 nan 0.000 0.533 152 V N -2.216 117.640 119.914 -0.096 0.000 2.379 152 V HA 0.124 4.248 4.120 0.007 0.000 0.245 152 V C 2.120 178.198 176.094 -0.026 0.000 1.044 152 V CA 2.607 64.891 62.300 -0.026 0.000 1.036 152 V CB -0.558 31.262 31.823 -0.005 0.000 0.664 152 V HN 0.457 nan 8.190 nan 0.000 0.453 153 E N 0.315 120.385 120.200 -0.217 0.000 2.110 153 E HA -0.234 4.120 4.350 0.007 0.000 0.193 153 E C 1.987 178.243 176.600 -0.573 0.000 0.988 153 E CA 1.560 57.618 56.400 -0.569 0.000 0.804 153 E CB -0.231 29.061 29.700 -0.680 0.000 0.745 153 E HN 0.716 nan 8.360 nan 0.000 0.458 154 D N 0.466 120.690 120.400 -0.292 0.000 2.092 154 D HA -0.141 4.504 4.640 0.007 0.000 0.193 154 D C 1.902 178.150 176.300 -0.087 0.000 0.994 154 D CA 1.571 55.479 54.000 -0.154 0.000 0.828 154 D CB -0.130 40.598 40.800 -0.119 0.000 0.963 154 D HN 0.133 nan 8.370 nan 0.000 0.450 155 A N -0.680 122.079 122.820 -0.103 0.000 1.908 155 A HA -0.145 4.180 4.320 0.007 0.000 0.218 155 A C 2.250 179.767 177.584 -0.111 0.000 1.181 155 A CA 1.225 53.181 52.037 -0.135 0.000 0.627 155 A CB -1.115 17.749 19.000 -0.227 0.000 0.818 155 A HN 0.322 nan 8.150 nan 0.000 0.445 156 F N -1.943 117.961 119.950 -0.075 0.000 2.206 156 F HA -0.073 4.459 4.527 0.008 0.000 0.298 156 F C 2.212 178.095 175.800 0.138 0.000 1.090 156 F CA 1.105 59.112 58.000 0.011 0.000 1.323 156 F CB -0.306 38.701 39.000 0.011 0.000 1.028 156 F HN 0.245 nan 8.300 nan 0.000 0.492 157 Y N -0.058 120.294 120.300 0.085 0.000 2.243 157 Y HA -0.113 4.441 4.550 0.006 0.000 0.293 157 Y C 2.649 178.528 175.900 -0.036 0.000 1.124 157 Y CA 0.893 58.991 58.100 -0.004 0.000 1.159 157 Y CB -1.719 36.738 38.460 -0.005 0.000 1.008 157 Y HN -0.035 nan 8.280 nan 0.000 0.527 158 T N 1.156 115.790 114.554 0.134 0.000 2.684 158 T HA -0.201 4.154 4.350 0.007 0.000 0.267 158 T C 2.077 176.789 174.700 0.020 0.000 1.036 158 T CA 1.576 63.708 62.100 0.053 0.000 1.148 158 T CB -0.725 68.156 68.868 0.021 0.000 0.863 158 T HN 0.189 nan 8.240 nan 0.000 0.436 159 L N 1.280 122.506 121.223 0.005 0.000 2.046 159 L HA -0.003 4.341 4.340 0.007 0.000 0.208 159 L C 2.417 179.254 176.870 -0.055 0.000 1.077 159 L CA 1.414 56.242 54.840 -0.020 0.000 0.747 159 L CB -0.842 41.188 42.059 -0.049 0.000 0.896 159 L HN 0.072 nan 8.230 nan 0.000 0.432 160 V N 0.176 120.027 119.914 -0.104 0.000 2.332 160 V HA -0.282 3.842 4.120 0.007 0.000 0.248 160 V C 2.736 178.695 176.094 -0.225 0.000 1.055 160 V CA 2.066 64.175 62.300 -0.319 0.000 1.038 160 V CB -0.635 30.905 31.823 -0.471 0.000 0.651 160 V HN 0.488 nan 8.190 nan 0.000 0.450 161 R N -0.517 119.922 120.500 -0.102 0.000 2.189 161 R HA -0.087 4.258 4.340 0.007 0.000 0.223 161 R C 2.142 178.448 176.300 0.010 0.000 1.092 161 R CA 0.730 56.807 56.100 -0.039 0.000 0.989 161 R CB -0.145 30.150 30.300 -0.008 0.000 0.876 161 R HN 0.517 nan 8.270 nan 0.000 0.457 162 E N 0.749 120.956 120.200 0.012 0.000 2.152 162 E HA -0.080 4.275 4.350 0.007 0.000 0.192 162 E C 1.989 178.630 176.600 0.068 0.000 0.983 162 E CA 0.816 57.243 56.400 0.046 0.000 0.818 162 E CB 0.054 29.778 29.700 0.040 0.000 0.758 162 E HN 0.367 nan 8.360 nan 0.000 0.467 163 I N 0.376 120.978 120.570 0.052 0.000 2.233 163 I HA -0.197 3.977 4.170 0.007 0.000 0.243 163 I C 2.655 178.879 176.117 0.178 0.000 1.093 163 I CA 0.638 62.008 61.300 0.117 0.000 1.380 163 I CB -0.144 37.957 38.000 0.168 0.000 1.067 163 I HN -0.023 nan 8.210 nan 0.000 0.413 164 R N 0.629 121.226 120.500 0.161 0.000 2.139 164 R HA -0.205 4.139 4.340 0.007 0.000 0.243 164 R C 2.018 178.393 176.300 0.125 0.000 1.145 164 R CA 1.376 57.575 56.100 0.165 0.000 0.976 164 R CB 0.044 30.407 30.300 0.105 0.000 0.866 164 R HN 0.340 nan 8.270 nan 0.000 0.449 165 Q N -1.020 118.850 119.800 0.117 0.000 2.360 165 Q HA 0.007 4.352 4.340 0.007 0.000 0.202 165 Q C 0.160 176.239 176.000 0.132 0.000 0.915 165 Q CA 0.238 56.103 55.803 0.103 0.000 0.943 165 Q CB 0.324 29.113 28.738 0.085 0.000 1.064 165 Q HN 0.504 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.105 119.070 0.058 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496