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 2v9u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.765 174.900 -0.224 0.000 0.946 1 G CA 0.000 45.219 45.100 0.199 0.000 0.502 2 L N 2.230 122.870 121.223 -0.970 0.000 2.418 2 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 2 L C 0.625 177.198 176.870 -0.495 0.000 1.135 2 L CA 0.286 54.374 54.840 -1.253 0.000 0.870 2 L CB 0.463 41.751 42.059 -1.285 0.000 1.154 2 L HN 0.510 nan 8.230 nan 0.000 0.462 3 D N 2.855 123.065 120.400 -0.317 0.000 2.259 3 D HA 0.062 4.702 4.640 -0.000 0.000 0.216 3 D C -0.225 176.026 176.300 -0.083 0.000 0.961 3 D CA 0.856 54.795 54.000 -0.101 0.000 0.878 3 D CB 0.211 41.034 40.800 0.038 0.000 1.009 3 D HN 0.769 nan 8.370 nan 0.000 0.490 4 N N -0.121 118.520 118.700 -0.097 0.000 3.265 4 N HA 0.250 4.990 4.740 -0.000 0.000 0.235 4 N C -1.510 173.983 175.510 -0.028 0.000 1.343 4 N CA -0.841 52.185 53.050 -0.041 0.000 0.904 4 N CB 1.806 40.312 38.487 0.031 0.000 1.492 4 N HN -0.031 nan 8.380 nan 0.000 0.504 5 E N -0.051 120.148 120.200 -0.001 0.000 2.445 5 E HA 0.759 5.109 4.350 -0.000 0.000 0.279 5 E C -1.934 174.693 176.600 0.044 0.000 1.018 5 E CA -1.151 55.268 56.400 0.032 0.000 0.816 5 E CB 1.979 31.696 29.700 0.029 0.000 1.356 5 E HN 0.500 nan 8.360 nan 0.000 0.462 6 L N 0.516 121.773 121.223 0.057 0.000 2.505 6 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 6 L C -1.668 175.237 176.870 0.058 0.000 0.952 6 L CA -0.114 54.760 54.840 0.057 0.000 0.840 6 L CB 2.536 44.636 42.059 0.068 0.000 1.358 6 L HN 0.693 nan 8.230 nan 0.000 0.409 7 S N 3.394 119.124 115.700 0.050 0.000 2.578 7 S HA 0.900 5.370 4.470 -0.000 0.000 0.301 7 S C -1.365 173.264 174.600 0.048 0.000 1.091 7 S CA -0.474 57.755 58.200 0.049 0.000 1.032 7 S CB 1.788 65.013 63.200 0.041 0.000 1.064 7 S HN 0.625 nan 8.310 nan 0.000 0.508 8 L N 2.320 123.573 121.223 0.050 0.000 2.455 8 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 8 L C -1.332 175.568 176.870 0.050 0.000 0.968 8 L CA -0.549 54.321 54.840 0.049 0.000 0.827 8 L CB 1.821 43.911 42.059 0.052 0.000 1.317 8 L HN 0.436 nan 8.230 nan 0.000 0.407 9 V N 4.580 124.520 119.914 0.044 0.000 2.387 9 V HA 0.221 4.341 4.120 -0.000 0.000 0.260 9 V C -0.086 176.038 176.094 0.049 0.000 1.054 9 V CA -0.557 61.770 62.300 0.045 0.000 0.967 9 V CB 0.190 32.035 31.823 0.036 0.000 1.036 9 V HN 0.883 nan 8.190 nan 0.000 0.481 10 D N 4.234 124.671 120.400 0.061 0.000 2.384 10 D HA 0.142 4.782 4.640 -0.000 0.000 0.244 10 D C 1.402 177.731 176.300 0.049 0.000 1.251 10 D CA -0.042 53.996 54.000 0.063 0.000 0.961 10 D CB 0.980 41.834 40.800 0.089 0.000 1.116 10 D HN 0.418 nan 8.370 nan 0.000 0.484 11 G N -1.209 107.616 108.800 0.042 0.000 2.990 11 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.206 11 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.206 11 G C 0.452 175.371 174.900 0.032 0.000 1.169 11 G CA 0.113 45.232 45.100 0.032 0.000 0.819 11 G HN 0.624 nan 8.290 nan 0.000 0.517 12 Q N -0.354 119.471 119.800 0.042 0.000 2.182 12 Q HA 0.257 4.597 4.340 -0.000 0.000 0.305 12 Q C -0.521 175.507 176.000 0.048 0.000 0.880 12 Q CA -0.600 55.227 55.803 0.041 0.000 1.131 12 Q CB 0.280 29.041 28.738 0.039 0.000 1.237 12 Q HN 0.047 nan 8.270 nan 0.000 0.447 13 D N 1.275 121.702 120.400 0.045 0.000 2.751 13 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 13 D C -0.736 175.595 176.300 0.051 0.000 1.149 13 D CA 0.937 54.962 54.000 0.042 0.000 0.682 13 D CB -0.554 40.267 40.800 0.034 0.000 1.068 13 D HN 0.535 nan 8.370 nan 0.000 0.429 14 R N -0.400 120.140 120.500 0.067 0.000 2.474 14 R HA 0.468 4.808 4.340 -0.000 0.000 0.295 14 R C 0.161 176.501 176.300 0.066 0.000 0.980 14 R CA -0.449 55.698 56.100 0.078 0.000 0.934 14 R CB 1.146 31.521 30.300 0.126 0.000 1.101 14 R HN -0.146 nan 8.270 nan 0.000 0.469 15 T N 4.503 119.087 114.554 0.050 0.000 3.005 15 T HA 0.252 4.602 4.350 -0.000 0.000 0.323 15 T C 0.258 174.979 174.700 0.035 0.000 1.131 15 T CA -0.427 61.697 62.100 0.041 0.000 0.977 15 T CB -0.083 68.803 68.868 0.031 0.000 1.055 15 T HN 0.203 nan 8.240 nan 0.000 0.562 16 L N 3.558 124.810 121.223 0.049 0.000 2.319 16 L HA 0.402 4.742 4.340 -0.000 0.000 0.280 16 L C 0.597 177.497 176.870 0.050 0.000 1.099 16 L CA -0.263 54.604 54.840 0.044 0.000 0.828 16 L CB 0.434 42.539 42.059 0.076 0.000 1.150 16 L HN 0.477 nan 8.230 nan 0.000 0.442 17 T N 2.638 117.224 114.554 0.053 0.000 2.876 17 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 17 T C -0.862 173.903 174.700 0.109 0.000 1.014 17 T CA -0.466 61.676 62.100 0.069 0.000 0.986 17 T CB 2.600 71.499 68.868 0.052 0.000 1.021 17 T HN 0.310 nan 8.240 nan 0.000 0.458 18 V N 2.746 122.729 119.914 0.115 0.000 2.925 18 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 18 V C -1.756 174.430 176.094 0.152 0.000 1.104 18 V CA -0.510 61.881 62.300 0.151 0.000 0.954 18 V CB 2.170 34.068 31.823 0.125 0.000 1.022 18 V HN 0.938 nan 8.190 nan 0.000 0.427 19 Q N 3.755 123.682 119.800 0.211 0.000 2.397 19 Q HA 0.514 4.854 4.340 -0.000 0.000 0.275 19 Q C -1.562 174.614 176.000 0.293 0.000 1.090 19 Q CA -0.607 55.347 55.803 0.251 0.000 0.809 19 Q CB 3.000 31.997 28.738 0.431 0.000 1.362 19 Q HN 0.745 nan 8.270 nan 0.000 0.431 20 Q N 1.810 121.727 119.800 0.196 0.000 2.401 20 Q HA 0.321 4.661 4.340 -0.000 0.000 0.260 20 Q C -1.869 174.232 176.000 0.168 0.000 1.034 20 Q CA -0.391 55.529 55.803 0.196 0.000 0.737 20 Q CB 0.850 29.655 28.738 0.112 0.000 1.227 20 Q HN 0.480 nan 8.270 nan 0.000 0.488 21 W N 2.486 123.835 121.300 0.082 0.000 2.570 21 W HA 0.339 4.999 4.660 -0.000 0.000 0.337 21 W C -0.084 176.488 176.519 0.087 0.000 1.067 21 W CA -0.282 57.110 57.345 0.078 0.000 1.229 21 W CB 1.179 30.676 29.460 0.061 0.000 1.355 21 W HN 0.643 nan 8.180 nan 0.000 0.555 22 D N 0.955 121.544 120.400 0.315 0.000 2.689 22 D HA -0.159 4.481 4.640 -0.000 0.000 0.237 22 D C -0.274 176.159 176.300 0.221 0.000 1.148 22 D CA 0.988 55.132 54.000 0.240 0.000 0.656 22 D CB -1.611 39.322 40.800 0.221 0.000 1.050 22 D HN 0.212 nan 8.370 nan 0.000 0.426 23 T N 0.856 115.556 114.554 0.243 0.000 2.814 23 T HA 0.333 4.683 4.350 -0.000 0.000 0.297 23 T C -0.003 174.845 174.700 0.247 0.000 0.956 23 T CA -0.097 62.127 62.100 0.208 0.000 1.123 23 T CB 0.495 69.487 68.868 0.207 0.000 0.902 23 T HN 0.153 nan 8.240 nan 0.000 0.528 24 F N 5.470 125.339 119.950 -0.134 0.000 2.828 24 F HA 0.385 4.912 4.527 0.000 0.000 0.355 24 F C -1.508 174.069 175.800 -0.371 0.000 1.200 24 F CA -1.696 56.179 58.000 -0.208 0.000 1.062 24 F CB 0.748 39.771 39.000 0.039 0.000 1.351 24 F HN 0.230 nan 8.300 nan 0.000 0.504 25 L N 5.528 126.025 121.223 -1.209 0.000 2.302 25 L HA 0.230 4.570 4.340 -0.000 0.000 0.285 25 L C -0.016 176.440 176.870 -0.689 0.000 1.090 25 L CA -0.139 54.155 54.840 -0.909 0.000 0.866 25 L CB 0.007 41.373 42.059 -1.156 0.000 1.244 25 L HN 0.580 nan 8.230 nan 0.000 0.435 26 N N 2.362 120.696 118.700 -0.609 0.000 2.469 26 N HA 0.238 4.978 4.740 -0.000 0.000 0.239 26 N C 0.315 175.826 175.510 0.001 0.000 1.053 26 N CA -0.209 52.583 53.050 -0.429 0.000 0.937 26 N CB 1.130 39.398 38.487 -0.365 0.000 1.163 26 N HN 0.608 nan 8.380 nan 0.000 0.509 27 G N 1.771 110.596 108.800 0.041 0.000 2.483 27 G HA2 0.449 4.409 3.960 -0.000 0.000 0.248 27 G HA3 0.449 4.409 3.960 -0.000 0.000 0.248 27 G C -0.237 174.746 174.900 0.139 0.000 1.248 27 G CA -0.170 45.003 45.100 0.122 0.000 0.838 27 G HN 0.606 nan 8.290 nan 0.000 0.566 28 V N 0.049 120.031 119.914 0.113 0.000 3.007 28 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 28 V C -0.243 175.950 176.094 0.165 0.000 1.120 28 V CA -1.683 60.713 62.300 0.159 0.000 0.980 28 V CB 1.560 33.496 31.823 0.189 0.000 1.033 28 V HN 0.666 nan 8.190 nan 0.000 0.429 29 F N 3.997 123.975 119.950 0.047 0.000 2.578 29 F HA 0.460 4.987 4.527 0.000 0.000 0.376 29 F C -1.779 174.030 175.800 0.014 0.000 1.085 29 F CA -0.987 57.032 58.000 0.031 0.000 1.260 29 F CB 0.930 39.953 39.000 0.039 0.000 1.095 29 F HN 0.447 nan 8.300 nan 0.000 0.573 30 P HA 0.006 nan 4.420 nan 0.000 0.271 30 P C 0.312 177.458 177.300 -0.257 0.000 1.216 30 P CA -0.234 62.680 63.100 -0.310 0.000 0.771 30 P CB 1.052 32.553 31.700 -0.332 0.000 0.864 31 L N 2.746 123.892 121.223 -0.129 0.000 2.362 31 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 31 L C 1.205 178.023 176.870 -0.086 0.000 1.134 31 L CA 1.870 56.669 54.840 -0.069 0.000 0.807 31 L CB -0.819 41.221 42.059 -0.033 0.000 0.927 31 L HN 0.342 nan 8.230 nan 0.000 0.447 32 D N -1.256 119.070 120.400 -0.124 0.000 2.349 32 D HA -0.076 4.564 4.640 -0.000 0.000 0.214 32 D C 0.788 177.013 176.300 -0.126 0.000 1.063 32 D CA -0.166 53.772 54.000 -0.104 0.000 0.847 32 D CB -0.248 40.498 40.800 -0.090 0.000 0.933 32 D HN 0.359 nan 8.370 nan 0.000 0.513 33 R N -0.888 119.490 120.500 -0.205 0.000 3.502 33 R HA -0.244 4.096 4.340 -0.000 0.000 0.266 33 R C -0.572 175.617 176.300 -0.185 0.000 1.077 33 R CA 0.718 56.672 56.100 -0.244 0.000 0.718 33 R CB -2.773 27.470 30.300 -0.094 0.000 1.120 33 R HN 0.194 nan 8.270 nan 0.000 0.457 34 N N 0.693 119.278 118.700 -0.192 0.000 2.424 34 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 34 N C 0.823 176.260 175.510 -0.121 0.000 0.985 34 N CA -0.799 52.178 53.050 -0.120 0.000 0.921 34 N CB 0.934 39.370 38.487 -0.085 0.000 1.149 34 N HN 0.071 nan 8.380 nan 0.000 0.492 35 R N 2.157 122.618 120.500 -0.065 0.000 2.211 35 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 35 R C 0.691 176.978 176.300 -0.021 0.000 1.144 35 R CA 0.971 57.056 56.100 -0.025 0.000 0.992 35 R CB -0.117 30.192 30.300 0.015 0.000 0.869 35 R HN 0.487 nan 8.270 nan 0.000 0.462 36 L N -0.047 121.158 121.223 -0.030 0.000 2.492 36 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 36 L C 0.499 177.356 176.870 -0.023 0.000 1.132 36 L CA 1.238 56.068 54.840 -0.018 0.000 0.850 36 L CB 0.043 42.092 42.059 -0.016 0.000 0.966 36 L HN -0.078 nan 8.230 nan 0.000 0.454 37 T N 1.176 115.699 114.554 -0.052 0.000 2.795 37 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 37 T C 0.126 174.792 174.700 -0.057 0.000 0.980 37 T CA -0.693 61.367 62.100 -0.066 0.000 1.012 37 T CB 1.453 70.255 68.868 -0.108 0.000 0.936 37 T HN -0.128 nan 8.240 nan 0.000 0.457 38 R N 2.486 122.975 120.500 -0.019 0.000 2.393 38 R HA 0.557 4.897 4.340 -0.000 0.000 0.310 38 R C -0.203 176.025 176.300 -0.119 0.000 0.968 38 R CA -0.571 55.555 56.100 0.043 0.000 0.867 38 R CB 1.493 31.926 30.300 0.222 0.000 1.124 38 R HN 0.710 nan 8.270 nan 0.000 0.450 39 E N 2.343 122.454 120.200 -0.149 0.000 2.314 39 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 39 E C -1.411 174.992 176.600 -0.327 0.000 0.884 39 E CA -0.711 55.395 56.400 -0.489 0.000 0.753 39 E CB 1.846 31.312 29.700 -0.390 0.000 1.213 39 E HN 0.527 nan 8.360 nan 0.000 0.432 40 W N 2.436 123.419 121.300 -0.529 0.000 2.959 40 W HA 0.635 5.295 4.660 -0.000 0.000 0.358 40 W C -2.157 173.906 176.519 -0.760 0.000 1.228 40 W CA -0.989 56.051 57.345 -0.509 0.000 1.183 40 W CB 0.501 29.739 29.460 -0.370 0.000 1.467 40 W HN 0.261 nan 8.180 nan 0.000 0.578 41 F N 1.940 121.998 119.950 0.180 0.000 2.499 41 F HA 0.279 4.806 4.527 -0.000 0.000 0.333 41 F C 0.362 176.259 175.800 0.161 0.000 1.138 41 F CA -1.028 57.059 58.000 0.144 0.000 0.945 41 F CB 1.282 40.324 39.000 0.070 0.000 1.181 41 F HN 0.505 nan 8.300 nan 0.000 0.435 42 H N 2.999 122.248 119.070 0.298 0.000 2.819 42 H HA 0.427 4.983 4.556 -0.000 0.000 0.303 42 H C -0.626 174.776 175.328 0.123 0.000 1.058 42 H CA 0.065 56.181 56.048 0.112 0.000 1.471 42 H CB 0.765 30.655 29.762 0.214 0.000 1.480 42 H HN 0.658 nan 8.280 nan 0.000 0.517 43 S N 2.333 117.972 115.700 -0.101 0.000 2.677 43 S HA 0.786 5.256 4.470 -0.000 0.000 0.304 43 S C -0.156 174.298 174.600 -0.243 0.000 1.108 43 S CA -0.093 58.018 58.200 -0.147 0.000 0.944 43 S CB 2.116 65.384 63.200 0.113 0.000 1.127 43 S HN 1.064 nan 8.310 nan 0.000 0.511 44 G N 0.659 109.392 108.800 -0.111 0.000 2.368 44 G HA2 0.354 4.314 3.960 -0.000 0.000 0.302 44 G HA3 0.354 4.314 3.960 -0.000 0.000 0.302 44 G C -2.380 172.564 174.900 0.075 0.000 1.329 44 G CA -1.112 43.988 45.100 -0.000 0.000 0.935 44 G HN 0.659 nan 8.290 nan 0.000 0.590 45 R N -0.599 120.001 120.500 0.167 0.000 2.510 45 R HA 0.706 5.046 4.340 -0.000 0.000 0.287 45 R C -0.351 176.107 176.300 0.264 0.000 1.084 45 R CA -0.459 55.764 56.100 0.205 0.000 0.934 45 R CB 2.110 32.499 30.300 0.149 0.000 1.201 45 R HN 1.184 nan 8.270 nan 0.000 0.431 46 A N 3.072 126.069 122.820 0.295 0.000 2.305 46 A HA 0.636 4.956 4.320 -0.000 0.000 0.322 46 A C -0.579 177.147 177.584 0.237 0.000 1.187 46 A CA -0.566 51.647 52.037 0.293 0.000 0.825 46 A CB 0.863 20.052 19.000 0.315 0.000 1.164 46 A HN 0.663 nan 8.150 nan 0.000 0.498 47 K N 0.274 120.817 120.400 0.238 0.000 2.395 47 K HA 0.603 4.923 4.320 -0.000 0.000 0.247 47 K C -1.596 175.149 176.600 0.243 0.000 0.973 47 K CA -0.559 55.824 56.287 0.161 0.000 0.828 47 K CB 2.288 34.780 32.500 -0.013 0.000 1.272 47 K HN 0.767 nan 8.250 nan 0.000 0.439 48 Y N -0.914 119.404 120.300 0.030 0.000 2.545 48 Y HA 0.785 5.335 4.550 0.000 0.000 0.348 48 Y C -1.114 174.758 175.900 -0.047 0.000 1.002 48 Y CA -1.268 56.830 58.100 -0.005 0.000 1.039 48 Y CB 1.054 39.489 38.460 -0.042 0.000 1.271 48 Y HN 0.393 nan 8.280 nan 0.000 0.467 49 I N 3.257 123.776 120.570 -0.085 0.000 2.686 49 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 49 I C -1.361 174.698 176.117 -0.095 0.000 1.114 49 I CA -1.276 59.909 61.300 -0.191 0.000 1.038 49 I CB 2.438 40.378 38.000 -0.100 0.000 1.238 49 I HN 0.675 nan 8.210 nan 0.000 0.420 50 V N 4.786 124.618 119.914 -0.137 0.000 2.525 50 V HA 0.923 5.043 4.120 -0.000 0.000 0.299 50 V C -0.770 175.299 176.094 -0.041 0.000 1.034 50 V CA -0.070 62.175 62.300 -0.091 0.000 0.863 50 V CB 1.488 33.201 31.823 -0.182 0.000 0.999 50 V HN 0.873 nan 8.190 nan 0.000 0.423 51 A N 4.776 127.591 122.820 -0.009 0.000 2.340 51 A HA 1.072 5.392 4.320 -0.000 0.000 0.331 51 A C 0.433 178.033 177.584 0.028 0.000 1.140 51 A CA 0.037 52.079 52.037 0.007 0.000 0.801 51 A CB 1.298 20.302 19.000 0.005 0.000 1.234 51 A HN 2.725 nan 8.150 nan 0.000 0.469 52 G N 0.736 109.554 108.800 0.031 0.000 2.462 52 G HA2 0.161 4.121 3.960 -0.000 0.000 0.685 52 G HA3 0.161 4.121 3.960 -0.000 0.000 0.685 52 G C -3.186 171.743 174.900 0.048 0.000 1.295 52 G CA -0.505 44.619 45.100 0.039 0.000 0.941 52 G HN 0.845 nan 8.290 nan 0.000 0.554 53 P HA 0.333 nan 4.420 nan 0.000 0.257 53 P C 1.001 178.338 177.300 0.062 0.000 1.189 53 P CA 1.968 65.096 63.100 0.046 0.000 0.780 53 P CB 0.212 31.936 31.700 0.039 0.000 0.772 54 G N 3.128 111.965 108.800 0.062 0.000 2.142 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 54 G C 0.970 175.941 174.900 0.118 0.000 1.015 54 G CA 0.182 45.329 45.100 0.078 0.000 0.716 54 G HN 0.684 nan 8.290 nan 0.000 0.508 55 A N 0.192 123.074 122.820 0.103 0.000 1.877 55 A HA 0.038 4.357 4.320 -0.000 0.000 0.216 55 A C 1.842 179.505 177.584 0.132 0.000 1.186 55 A CA 2.007 54.114 52.037 0.116 0.000 0.620 55 A CB -0.260 18.774 19.000 0.056 0.000 0.822 55 A HN 0.463 nan 8.150 nan 0.000 0.443 56 D N 0.496 120.952 120.400 0.093 0.000 2.378 56 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 56 D C -0.057 176.307 176.300 0.107 0.000 1.012 56 D CA 0.762 54.812 54.000 0.083 0.000 0.905 56 D CB 0.007 40.837 40.800 0.049 0.000 0.895 56 D HN 0.781 nan 8.370 nan 0.000 0.532 57 E N 0.617 120.899 120.200 0.136 0.000 3.651 57 E HA 0.152 4.502 4.350 -0.000 0.000 0.220 57 E C -0.880 175.817 176.600 0.161 0.000 1.222 57 E CA -0.644 55.828 56.400 0.120 0.000 1.114 57 E CB -0.107 29.636 29.700 0.071 0.000 1.278 57 E HN -0.039 nan 8.360 nan 0.000 0.412 58 F N 1.704 121.688 119.950 0.057 0.000 2.458 58 F HA 0.446 4.973 4.527 -0.000 0.000 0.330 58 F C -0.418 175.402 175.800 0.033 0.000 1.082 58 F CA -0.588 57.447 58.000 0.058 0.000 0.995 58 F CB 1.484 40.550 39.000 0.110 0.000 1.170 58 F HN -0.044 nan 8.300 nan 0.000 0.478 59 E N 3.992 123.698 120.200 -0.823 0.000 2.373 59 E HA 0.473 4.822 4.350 -0.000 0.000 0.251 59 E C -0.570 175.593 176.600 -0.727 0.000 0.923 59 E CA -0.442 55.663 56.400 -0.492 0.000 0.798 59 E CB 1.351 30.874 29.700 -0.295 0.000 1.303 59 E HN 0.889 nan 8.360 nan 0.000 0.412 60 G N 0.841 109.434 108.800 -0.344 0.000 2.721 60 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 60 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 60 G C -0.888 173.997 174.900 -0.026 0.000 1.383 60 G CA -0.440 44.579 45.100 -0.135 0.000 0.788 60 G HN 0.166 nan 8.290 nan 0.000 0.500 61 T N 0.046 114.598 114.554 -0.004 0.000 2.888 61 T HA 0.612 4.961 4.350 -0.000 0.000 0.284 61 T C -1.023 173.687 174.700 0.017 0.000 1.017 61 T CA -0.305 61.802 62.100 0.011 0.000 1.022 61 T CB 1.789 70.672 68.868 0.025 0.000 1.013 61 T HN 0.516 nan 8.240 nan 0.000 0.465 62 L N 2.200 123.454 121.223 0.051 0.000 2.362 62 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 62 L C -0.708 176.319 176.870 0.262 0.000 0.998 62 L CA -0.217 54.689 54.840 0.111 0.000 0.820 62 L CB 1.597 43.714 42.059 0.096 0.000 1.270 62 L HN 0.676 nan 8.230 nan 0.000 0.415 63 E N 3.907 124.243 120.200 0.228 0.000 2.369 63 E HA 0.735 5.085 4.350 -0.000 0.000 0.270 63 E C -1.842 174.707 176.600 -0.085 0.000 0.909 63 E CA -0.967 55.520 56.400 0.144 0.000 0.775 63 E CB 3.035 32.830 29.700 0.158 0.000 1.270 63 E HN 0.516 nan 8.360 nan 0.000 0.445 64 L N 0.580 121.452 121.223 -0.585 0.000 2.588 64 L HA 0.679 5.019 4.340 -0.000 0.000 0.263 64 L C -0.744 175.628 176.870 -0.830 0.000 0.935 64 L CA 0.112 54.495 54.840 -0.762 0.000 0.891 64 L CB 1.782 43.319 42.059 -0.869 0.000 1.318 64 L HN 0.718 nan 8.230 nan 0.000 0.409 65 G N 2.089 110.246 108.800 -1.072 0.000 2.474 65 G HA2 0.509 4.469 3.960 -0.000 0.000 0.234 65 G HA3 0.509 4.469 3.960 -0.000 0.000 0.234 65 G C -2.013 172.115 174.900 -1.286 0.000 1.204 65 G CA 0.285 44.724 45.100 -1.102 0.000 0.939 65 G HN 1.045 nan 8.290 nan 0.000 0.491 66 Y N -1.946 117.903 120.300 -0.752 0.000 2.702 66 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 66 Y C -0.889 175.072 175.900 0.103 0.000 1.203 66 Y CA -1.413 56.502 58.100 -0.307 0.000 1.072 66 Y CB 0.730 38.929 38.460 -0.435 0.000 1.327 66 Y HN 0.574 nan 8.280 nan 0.000 0.456 67 Q N 1.440 121.485 119.800 0.408 0.000 2.222 67 Q HA 0.712 5.052 4.340 -0.000 0.000 0.252 67 Q C -1.115 175.020 176.000 0.225 0.000 0.926 67 Q CA -0.629 55.343 55.803 0.282 0.000 0.899 67 Q CB 2.220 31.082 28.738 0.207 0.000 1.250 67 Q HN 0.612 nan 8.270 nan 0.000 0.441 68 I N 1.303 121.977 120.570 0.173 0.000 2.354 68 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 68 I C 0.389 176.537 176.117 0.051 0.000 0.989 68 I CA -0.618 60.735 61.300 0.088 0.000 1.188 68 I CB 1.607 39.703 38.000 0.160 0.000 1.342 68 I HN 0.600 nan 8.210 nan 0.000 0.457 123 P HA 0.488 nan 4.420 nan 0.000 0.241 123 P C 0.463 177.775 177.300 0.020 0.000 1.783 123 P CA 1.028 64.140 63.100 0.020 0.000 1.052 123 P CB 0.644 32.358 31.700 0.022 0.000 1.594 124 G N 0.508 109.319 108.800 0.019 0.000 2.298 124 G HA2 0.080 4.040 3.960 -0.000 0.000 0.309 124 G HA3 0.080 4.040 3.960 -0.000 0.000 0.309 124 G C -1.892 173.022 174.900 0.023 0.000 1.279 124 G CA -0.870 44.240 45.100 0.017 0.000 1.042 124 G HN 0.046 nan 8.290 nan 0.000 0.480 125 I N 0.618 121.201 120.570 0.022 0.000 2.447 125 I HA 0.635 4.805 4.170 -0.000 0.000 0.287 125 I C -0.370 175.768 176.117 0.034 0.000 1.023 125 I CA -0.561 60.756 61.300 0.029 0.000 1.083 125 I CB 1.115 39.125 38.000 0.015 0.000 1.245 125 I HN 0.608 nan 8.210 nan 0.000 0.434 126 Q N 3.172 123.005 119.800 0.055 0.000 2.451 126 Q HA 0.531 4.871 4.340 -0.000 0.000 0.281 126 Q C -0.852 175.194 176.000 0.076 0.000 1.099 126 Q CA -0.710 55.126 55.803 0.055 0.000 0.806 126 Q CB 2.910 31.684 28.738 0.059 0.000 1.419 126 Q HN 0.598 nan 8.270 nan 0.000 0.427 127 E N 0.708 120.944 120.200 0.059 0.000 2.171 127 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 127 E C -1.328 175.281 176.600 0.014 0.000 0.916 127 E CA -0.696 55.751 56.400 0.080 0.000 0.774 127 E CB 1.269 31.008 29.700 0.065 0.000 1.128 127 E HN 0.362 nan 8.360 nan 0.000 0.403 128 V N 3.331 123.168 119.914 -0.128 0.000 2.370 128 V HA 0.477 4.597 4.120 -0.000 0.000 0.283 128 V C -0.050 175.862 176.094 -0.302 0.000 1.023 128 V CA -0.642 61.495 62.300 -0.271 0.000 0.857 128 V CB 1.202 32.742 31.823 -0.472 0.000 0.985 128 V HN 0.795 nan 8.190 nan 0.000 0.443 129 A N 3.565 126.313 122.820 -0.121 0.000 2.316 129 A HA 0.445 4.765 4.320 -0.000 0.000 0.311 129 A C 1.262 178.756 177.584 -0.149 0.000 1.339 129 A CA -0.177 51.790 52.037 -0.117 0.000 0.960 129 A CB 0.244 19.251 19.000 0.012 0.000 1.152 129 A HN 0.856 nan 8.150 nan 0.000 0.547 130 T N 2.136 116.543 114.554 -0.245 0.000 2.684 130 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 130 T C 0.388 175.112 174.700 0.041 0.000 1.036 130 T CA 2.155 64.207 62.100 -0.080 0.000 1.148 130 T CB -0.519 68.349 68.868 0.000 0.000 0.863 130 T HN 0.804 nan 8.240 nan 0.000 0.436 131 F N -0.877 119.085 119.950 0.020 0.000 2.613 131 F HA 0.767 5.294 4.527 -0.000 0.000 0.310 131 F C -0.767 175.051 175.800 0.031 0.000 1.085 131 F CA -1.326 56.689 58.000 0.025 0.000 0.945 131 F CB 1.898 40.913 39.000 0.025 0.000 1.298 131 F HN -0.209 nan 8.300 nan 0.000 0.455 132 S N 2.495 118.421 115.700 0.376 0.000 2.677 132 S HA 0.775 5.245 4.470 -0.000 0.000 0.283 132 S C -1.567 173.151 174.600 0.196 0.000 1.159 132 S CA -0.407 57.956 58.200 0.273 0.000 1.001 132 S CB 1.384 64.669 63.200 0.141 0.000 1.032 132 S HN 1.463 nan 8.310 nan 0.000 0.487 133 V N 1.396 121.411 119.914 0.170 0.000 2.777 133 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 133 V C -1.102 175.015 176.094 0.039 0.000 1.112 133 V CA -1.117 61.227 62.300 0.074 0.000 0.917 133 V CB 1.760 33.585 31.823 0.004 0.000 1.018 133 V HN 0.677 nan 8.190 nan 0.000 0.426 134 D N 3.221 123.632 120.400 0.018 0.000 2.417 134 D HA 0.476 5.116 4.640 -0.000 0.000 0.250 134 D C 0.300 176.607 176.300 0.011 0.000 1.166 134 D CA 0.517 54.521 54.000 0.007 0.000 0.881 134 D CB 1.688 42.489 40.800 0.001 0.000 1.164 134 D HN 1.039 nan 8.370 nan 0.000 0.467 135 V N -0.437 119.485 119.914 0.014 0.000 3.040 135 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 135 V C -0.259 175.905 176.094 0.117 0.000 1.115 135 V CA -0.846 61.487 62.300 0.054 0.000 0.998 135 V CB 2.089 33.908 31.823 -0.007 0.000 1.042 135 V HN 0.576 nan 8.190 nan 0.000 0.433 136 S N 0.209 116.025 115.700 0.194 0.000 2.685 136 S HA 1.025 5.495 4.470 -0.000 0.000 0.282 136 S C 0.142 174.928 174.600 0.310 0.000 1.159 136 S CA -0.168 58.177 58.200 0.241 0.000 0.833 136 S CB 1.095 64.371 63.200 0.127 0.000 1.151 136 S HN 2.963 nan 8.310 nan 0.000 0.485 137 G N -0.158 108.816 108.800 0.290 0.000 2.756 137 G HA2 0.386 4.346 3.960 -0.000 0.000 0.678 137 G HA3 0.386 4.346 3.960 -0.000 0.000 0.678 137 G C 0.404 175.441 174.900 0.227 0.000 1.349 137 G CA -0.246 44.979 45.100 0.208 0.000 0.847 137 G HN 1.890 nan 8.290 nan 0.000 0.548 138 A N -0.310 122.547 122.820 0.061 0.000 2.275 138 A HA 0.605 4.925 4.320 -0.000 0.000 0.212 138 A C 0.850 178.267 177.584 -0.278 0.000 1.201 138 A CA 1.836 53.846 52.037 -0.044 0.000 0.843 138 A CB 0.040 19.024 19.000 -0.026 0.000 0.873 138 A HN 0.697 nan 8.150 nan 0.000 0.492 139 E N -2.373 117.589 120.200 -0.397 0.000 2.449 139 E HA 0.568 4.918 4.350 -0.000 0.000 0.278 139 E C -0.529 175.618 176.600 -0.755 0.000 0.992 139 E CA -0.347 55.644 56.400 -0.681 0.000 0.807 139 E CB 2.357 31.854 29.700 -0.339 0.000 1.350 139 E HN 0.476 nan 8.360 nan 0.000 0.462 140 G N -0.668 107.701 108.800 -0.719 0.000 2.350 140 G HA2 0.452 4.412 3.960 -0.000 0.000 0.305 140 G HA3 0.452 4.412 3.960 -0.000 0.000 0.305 140 G C -1.281 173.562 174.900 -0.095 0.000 1.479 140 G CA -0.276 44.662 45.100 -0.269 0.000 0.949 140 G HN 0.670 nan 8.290 nan 0.000 0.651 141 G N -1.898 106.894 108.800 -0.014 0.000 2.690 141 G HA2 0.893 4.853 3.960 -0.000 0.000 0.293 141 G HA3 0.893 4.853 3.960 -0.000 0.000 0.293 141 G C -1.440 173.453 174.900 -0.011 0.000 1.399 141 G CA 0.062 45.168 45.100 0.010 0.000 0.890 141 G HN 1.959 nan 8.290 nan 0.000 0.485 142 V N -0.160 119.755 119.914 0.002 0.000 2.841 142 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 142 V C -0.603 175.482 176.094 -0.014 0.000 1.090 142 V CA -0.141 62.071 62.300 -0.148 0.000 0.930 142 V CB 1.647 33.176 31.823 -0.490 0.000 1.014 142 V HN 1.829 nan 8.190 nan 0.000 0.425 143 A N 4.747 127.537 122.820 -0.050 0.000 2.374 143 A HA 0.936 5.256 4.320 -0.000 0.000 0.317 143 A C -1.138 176.497 177.584 0.086 0.000 1.094 143 A CA -0.474 51.600 52.037 0.061 0.000 0.765 143 A CB 2.005 21.009 19.000 0.006 0.000 1.268 143 A HN 1.763 nan 8.150 nan 0.000 0.438 144 V N 1.014 121.004 119.914 0.126 0.000 2.789 144 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 144 V C -0.594 175.512 176.094 0.020 0.000 1.073 144 V CA -0.176 62.179 62.300 0.092 0.000 0.921 144 V CB 2.341 34.266 31.823 0.171 0.000 1.009 144 V HN 1.063 nan 8.190 nan 0.000 0.426 145 S N 4.981 120.700 115.700 0.032 0.000 2.707 145 S HA 0.555 5.024 4.470 -0.000 0.000 0.303 145 S C -0.280 174.345 174.600 0.042 0.000 1.132 145 S CA -0.451 57.768 58.200 0.032 0.000 1.046 145 S CB 0.360 63.575 63.200 0.026 0.000 1.004 145 S HN 0.978 nan 8.310 nan 0.000 0.483 146 N N 1.441 120.181 118.700 0.068 0.000 2.780 146 N HA -0.138 4.602 4.740 -0.000 0.000 0.247 146 N C -0.273 175.366 175.510 0.216 0.000 1.076 146 N CA 0.895 53.999 53.050 0.089 0.000 0.688 146 N CB -1.360 37.064 38.487 -0.105 0.000 0.957 146 N HN 0.766 nan 8.380 nan 0.000 0.551 147 A N 0.376 123.348 122.820 0.252 0.000 2.425 147 A HA 0.363 4.683 4.320 -0.000 0.000 0.249 147 A C 0.335 178.176 177.584 0.428 0.000 1.084 147 A CA -0.051 52.167 52.037 0.303 0.000 0.781 147 A CB 0.281 19.451 19.000 0.282 0.000 1.019 147 A HN 0.488 nan 8.150 nan 0.000 0.490 148 H N 0.590 119.803 119.070 0.238 0.000 2.489 148 H HA 0.590 5.146 4.556 -0.000 0.000 0.322 148 H C 0.236 175.481 175.328 -0.139 0.000 1.091 148 H CA 0.570 56.635 56.048 0.029 0.000 1.291 148 H CB 1.186 30.982 29.762 0.057 0.000 1.436 148 H HN 0.791 nan 8.280 nan 0.000 0.480 149 G N 2.403 110.531 108.800 -1.120 0.000 2.612 149 G HA2 0.507 4.467 3.960 -0.000 0.000 0.298 149 G HA3 0.507 4.467 3.960 -0.000 0.000 0.298 149 G C -1.334 172.336 174.900 -2.049 0.000 1.336 149 G CA -0.595 43.795 45.100 -1.184 0.000 0.953 149 G HN 0.732 nan 8.290 nan 0.000 0.482 150 T N -1.043 112.726 114.554 -1.308 0.000 2.885 150 T HA 0.634 4.984 4.350 -0.000 0.000 0.322 150 T C -1.855 172.617 174.700 -0.380 0.000 1.387 150 T CA -0.347 61.150 62.100 -1.004 0.000 1.041 150 T CB 1.936 70.408 68.868 -0.659 0.000 1.287 150 T HN 1.198 nan 8.240 nan 0.000 0.491 151 V N 2.253 122.061 119.914 -0.176 0.000 3.120 151 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 151 V C -0.598 175.495 176.094 -0.003 0.000 1.238 151 V CA -0.057 62.244 62.300 0.002 0.000 1.008 151 V CB 2.465 34.373 31.823 0.143 0.000 1.064 151 V HN 1.118 nan 8.190 nan 0.000 0.434 152 T N 2.291 116.844 114.554 -0.001 0.000 2.804 152 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 152 T C 0.654 175.356 174.700 0.003 0.000 1.099 152 T CA 0.670 62.764 62.100 -0.011 0.000 1.011 152 T CB 1.340 70.191 68.868 -0.030 0.000 1.291 152 T HN 2.424 nan 8.240 nan 0.000 0.523 153 G N 0.846 109.645 108.800 -0.002 0.000 2.168 153 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.257 153 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.257 153 G C 0.365 175.271 174.900 0.010 0.000 0.997 153 G CA 0.392 45.494 45.100 0.003 0.000 0.708 153 G HN 1.296 nan 8.290 nan 0.000 0.520 154 A N 0.034 122.862 122.820 0.013 0.000 2.545 154 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 154 A C 0.897 178.490 177.584 0.015 0.000 1.340 154 A CA 1.008 53.057 52.037 0.021 0.000 1.016 154 A CB -0.083 18.936 19.000 0.031 0.000 1.122 154 A HN 2.004 nan 8.150 nan 0.000 0.537 155 A N 2.915 125.743 122.820 0.013 0.000 2.280 155 A HA 0.594 4.914 4.320 -0.000 0.000 0.320 155 A C 1.105 178.696 177.584 0.011 0.000 1.366 155 A CA 0.135 52.178 52.037 0.010 0.000 0.938 155 A CB -0.546 18.459 19.000 0.008 0.000 1.157 155 A HN 2.539 nan 8.150 nan 0.000 0.536 156 G N 1.883 110.691 108.800 0.013 0.000 2.385 156 G HA2 0.387 4.347 3.960 -0.000 0.000 0.294 156 G HA3 0.387 4.347 3.960 -0.000 0.000 0.294 156 G C 1.185 176.092 174.900 0.011 0.000 1.070 156 G CA 0.558 45.666 45.100 0.012 0.000 1.172 156 G HN 3.034 nan 8.290 nan 0.000 0.516 157 G N -2.642 106.167 108.800 0.015 0.000 2.663 157 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 157 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 157 G C -0.581 174.324 174.900 0.008 0.000 1.288 157 G CA -0.142 44.965 45.100 0.012 0.000 0.836 157 G HN 1.817 nan 8.290 nan 0.000 0.584 158 V N 0.849 120.760 119.914 -0.004 0.000 2.737 158 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 158 V C -0.685 175.368 176.094 -0.069 0.000 1.163 158 V CA -0.774 61.513 62.300 -0.022 0.000 0.925 158 V CB 1.582 33.408 31.823 0.006 0.000 1.037 158 V HN 0.904 nan 8.190 nan 0.000 0.433 159 L N 5.256 126.435 121.223 -0.073 0.000 2.331 159 L HA 0.706 5.045 4.340 -0.000 0.000 0.275 159 L C -0.703 176.082 176.870 -0.142 0.000 1.022 159 L CA -0.487 54.302 54.840 -0.084 0.000 0.812 159 L CB 1.667 43.703 42.059 -0.039 0.000 1.257 159 L HN 0.446 nan 8.230 nan 0.000 0.435 160 L N 3.483 124.602 121.223 -0.173 0.000 2.372 160 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 160 L C -0.154 176.663 176.870 -0.087 0.000 0.989 160 L CA -0.221 54.454 54.840 -0.276 0.000 0.841 160 L CB 1.246 42.888 42.059 -0.696 0.000 1.225 160 L HN 0.487 nan 8.230 nan 0.000 0.414 161 R N 6.204 126.723 120.500 0.032 0.000 2.205 161 R HA 0.426 4.766 4.340 -0.000 0.000 0.342 161 R C -2.407 174.028 176.300 0.224 0.000 1.058 161 R CA -1.443 54.750 56.100 0.156 0.000 0.904 161 R CB 0.891 31.299 30.300 0.180 0.000 1.089 161 R HN 0.287 nan 8.270 nan 0.000 0.471 162 P HA 0.122 nan 4.420 nan 0.000 0.281 162 P C -1.224 176.148 177.300 0.120 0.000 1.252 162 P CA -0.093 63.018 63.100 0.018 0.000 0.778 162 P CB 0.586 32.246 31.700 -0.067 0.000 0.895 163 F N 0.655 120.585 119.950 -0.034 0.000 2.593 163 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 163 F C -1.222 174.473 175.800 -0.176 0.000 1.060 163 F CA -1.651 56.209 58.000 -0.235 0.000 0.940 163 F CB 1.364 40.056 39.000 -0.514 0.000 1.268 163 F HN 0.381 nan 8.300 nan 0.000 0.475 164 A N 2.584 125.426 122.820 0.037 0.000 2.355 164 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 164 A C -1.034 176.633 177.584 0.138 0.000 1.094 164 A CA -0.926 51.163 52.037 0.086 0.000 0.764 164 A CB 1.441 20.494 19.000 0.089 0.000 1.230 164 A HN 0.955 nan 8.150 nan 0.000 0.448 165 R N 1.500 122.108 120.500 0.179 0.000 2.621 165 R HA 0.683 5.023 4.340 -0.000 0.000 0.292 165 R C -1.991 174.367 176.300 0.097 0.000 0.969 165 R CA -0.597 55.568 56.100 0.108 0.000 0.887 165 R CB 1.519 31.866 30.300 0.080 0.000 1.180 165 R HN 0.649 nan 8.270 nan 0.000 0.450 166 L N 5.630 126.895 121.223 0.070 0.000 2.356 166 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 166 L C -1.486 175.425 176.870 0.067 0.000 0.996 166 L CA -0.301 54.575 54.840 0.060 0.000 0.822 166 L CB 1.665 43.760 42.059 0.061 0.000 1.256 166 L HN 0.642 nan 8.230 nan 0.000 0.413 167 I N 4.715 125.327 120.570 0.069 0.000 2.466 167 I HA 0.620 4.790 4.170 -0.000 0.000 0.289 167 I C -0.126 176.036 176.117 0.076 0.000 1.026 167 I CA -0.689 60.648 61.300 0.061 0.000 1.078 167 I CB 2.035 40.053 38.000 0.029 0.000 1.249 167 I HN 0.753 nan 8.210 nan 0.000 0.429 168 A N 3.505 126.369 122.820 0.073 0.000 2.327 168 A HA 0.372 4.691 4.320 -0.000 0.000 0.283 168 A C 1.204 178.719 177.584 -0.116 0.000 1.127 168 A CA -0.045 51.965 52.037 -0.043 0.000 0.810 168 A CB 0.665 19.671 19.000 0.011 0.000 1.066 168 A HN 0.891 nan 8.150 nan 0.000 0.492 169 S N 0.957 116.523 115.700 -0.223 0.000 2.493 169 S HA -0.163 4.307 4.470 -0.000 0.000 0.243 169 S C 1.317 175.846 174.600 -0.119 0.000 0.991 169 S CA 1.772 59.876 58.200 -0.160 0.000 0.957 169 S CB -0.913 62.172 63.200 -0.191 0.000 0.756 169 S HN 1.280 nan 8.310 nan 0.000 0.521 170 T N -3.303 111.179 114.554 -0.121 0.000 3.129 170 T HA 0.523 4.873 4.350 -0.000 0.000 0.251 170 T C 1.579 176.259 174.700 -0.033 0.000 1.117 170 T CA 0.656 62.716 62.100 -0.067 0.000 1.034 170 T CB -0.238 68.598 68.868 -0.054 0.000 0.968 170 T HN 1.083 nan 8.240 nan 0.000 0.526 171 G N 1.186 109.968 108.800 -0.031 0.000 2.279 171 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.223 171 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.223 171 G C -0.258 174.645 174.900 0.004 0.000 1.015 171 G CA -0.176 44.916 45.100 -0.013 0.000 0.621 171 G HN 0.637 nan 8.290 nan 0.000 0.506 172 D N 1.010 121.420 120.400 0.016 0.000 2.400 172 D HA 0.502 5.142 4.640 -0.000 0.000 0.238 172 D C 0.678 177.007 176.300 0.048 0.000 1.157 172 D CA 1.325 55.348 54.000 0.038 0.000 0.889 172 D CB 1.194 42.030 40.800 0.060 0.000 1.199 172 D HN 0.856 nan 8.370 nan 0.000 0.436 173 S N -0.139 115.589 115.700 0.047 0.000 2.547 173 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 173 S C -1.506 173.122 174.600 0.046 0.000 1.150 173 S CA -0.963 57.265 58.200 0.047 0.000 0.850 173 S CB 1.701 64.915 63.200 0.024 0.000 1.118 173 S HN 0.418 nan 8.310 nan 0.000 0.461 174 V N 1.476 121.419 119.914 0.048 0.000 2.888 174 V HA 0.892 5.012 4.120 -0.000 0.000 0.309 174 V C -0.906 175.205 176.094 0.028 0.000 1.114 174 V CA 0.472 62.800 62.300 0.047 0.000 0.940 174 V CB 2.071 33.929 31.823 0.059 0.000 1.021 174 V HN 1.428 nan 8.190 nan 0.000 0.426 175 T N 3.125 117.688 114.554 0.014 0.000 2.916 175 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 175 T C -0.782 173.863 174.700 -0.091 0.000 1.031 175 T CA 0.045 62.101 62.100 -0.073 0.000 0.993 175 T CB 1.577 70.332 68.868 -0.189 0.000 1.045 175 T HN 1.071 nan 8.240 nan 0.000 0.454 176 T N 3.751 118.227 114.554 -0.130 0.000 2.859 176 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 176 T C -1.562 173.025 174.700 -0.189 0.000 1.005 176 T CA -0.369 61.698 62.100 -0.054 0.000 1.025 176 T CB 0.409 69.296 68.868 0.033 0.000 0.977 176 T HN 0.572 nan 8.240 nan 0.000 0.458 177 Y N 1.885 122.254 120.300 0.114 0.000 2.350 177 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 177 Y C 0.894 176.857 175.900 0.106 0.000 0.961 177 Y CA -0.851 57.327 58.100 0.130 0.000 1.100 177 Y CB 2.048 40.573 38.460 0.108 0.000 1.179 177 Y HN 0.900 nan 8.280 nan 0.000 0.454 178 G N 1.603 110.558 108.800 0.258 0.000 2.547 178 G HA2 0.316 4.276 3.960 -0.000 0.000 0.291 178 G HA3 0.316 4.276 3.960 -0.000 0.000 0.291 178 G C -0.574 174.455 174.900 0.215 0.000 1.211 178 G CA -0.685 44.543 45.100 0.214 0.000 0.950 178 G HN 0.445 nan 8.290 nan 0.000 0.504 179 E N 0.909 121.200 120.200 0.151 0.000 2.373 179 E HA 0.191 4.541 4.350 -0.000 0.000 0.267 179 E C -1.884 174.799 176.600 0.139 0.000 1.032 179 E CA -1.448 55.003 56.400 0.086 0.000 0.889 179 E CB 0.991 30.681 29.700 -0.017 0.000 0.984 179 E HN 0.191 nan 8.360 nan 0.000 0.425 180 P HA 0.037 nan 4.420 nan 0.000 0.269 180 P C -0.765 176.629 177.300 0.158 0.000 1.209 180 P CA -0.030 63.169 63.100 0.165 0.000 0.776 180 P CB 0.324 32.060 31.700 0.061 0.000 0.876 181 W N 1.061 122.281 121.300 -0.132 0.000 2.520 181 W HA 0.352 5.012 4.660 -0.000 0.000 0.323 181 W C 0.483 176.897 176.519 -0.175 0.000 1.062 181 W CA -0.325 56.932 57.345 -0.146 0.000 1.215 181 W CB 0.125 29.471 29.460 -0.190 0.000 1.340 181 W HN 0.234 nan 8.180 nan 0.000 0.516 182 N N 2.835 121.572 118.700 0.061 0.000 2.414 182 N HA 0.148 4.888 4.740 -0.000 0.000 0.256 182 N C 0.418 175.930 175.510 0.003 0.000 1.029 182 N CA -0.134 52.916 53.050 0.001 0.000 0.948 182 N CB 0.835 39.316 38.487 -0.010 0.000 1.102 182 N HN 0.264 nan 8.380 nan 0.000 0.496 183 M N 1.615 121.192 119.600 -0.039 0.000 2.633 183 M HA 0.136 4.616 4.480 -0.000 0.000 0.226 183 M C -0.041 176.279 176.300 0.034 0.000 1.137 183 M CA 0.171 55.457 55.300 -0.024 0.000 1.020 183 M CB -1.917 30.636 32.600 -0.077 0.000 1.675 183 M HN 0.573 nan 8.290 nan 0.000 0.500 184 N N 0.000 118.718 118.700 0.030 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.076 53.050 0.043 0.000 0.885 184 N CB 0.000 38.508 38.487 0.036 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667