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 1jai_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 T N 1.549 116.037 114.554 -0.110 0.000 2.916 2 T HA 0.298 4.653 4.350 0.008 0.000 0.303 2 T C -0.643 173.872 174.700 -0.308 0.000 1.025 2 T CA 0.104 62.064 62.100 -0.234 0.000 1.142 2 T CB 0.168 68.868 68.868 -0.279 0.000 0.947 2 T HN 0.520 nan 8.240 nan 0.000 0.544 3 E N 1.547 121.520 120.200 -0.378 0.000 2.210 3 E HA 0.336 4.691 4.350 0.008 0.000 0.266 3 E C -1.358 175.004 176.600 -0.398 0.000 0.883 3 E CA -0.675 55.557 56.400 -0.281 0.000 0.761 3 E CB 1.479 31.102 29.700 -0.127 0.000 1.156 3 E HN 0.556 nan 8.360 nan 0.000 0.412 4 Y N 1.703 122.002 120.300 -0.001 0.000 2.356 4 Y HA 0.291 4.845 4.550 0.006 0.000 0.334 4 Y C -0.207 175.687 175.900 -0.009 0.000 0.958 4 Y CA -1.096 57.002 58.100 -0.003 0.000 1.196 4 Y CB 1.083 39.548 38.460 0.008 0.000 1.137 4 Y HN 0.179 nan 8.280 nan 0.000 0.485 5 K N 4.563 125.017 120.400 0.091 0.000 2.250 5 K HA 0.400 4.725 4.320 0.008 0.000 0.285 5 K C -1.034 175.544 176.600 -0.036 0.000 1.097 5 K CA 0.108 56.409 56.287 0.023 0.000 0.913 5 K CB -0.005 32.492 32.500 -0.006 0.000 1.179 5 K HN 0.599 nan 8.250 nan 0.000 0.462 6 L N 3.093 124.308 121.223 -0.014 0.000 2.329 6 L HA 0.566 4.911 4.340 0.008 0.000 0.279 6 L C -0.500 176.309 176.870 -0.101 0.000 1.014 6 L CA -1.366 53.433 54.840 -0.069 0.000 0.814 6 L CB 1.697 43.804 42.059 0.080 0.000 1.257 6 L HN 0.117 nan 8.230 nan 0.000 0.424 7 V N 3.531 123.297 119.914 -0.245 0.000 2.540 7 V HA 0.382 4.507 4.120 0.008 0.000 0.302 7 V C -0.078 176.003 176.094 -0.021 0.000 1.035 7 V CA -0.692 61.527 62.300 -0.135 0.000 0.873 7 V CB 2.337 34.091 31.823 -0.114 0.000 0.992 7 V HN 0.431 nan 8.190 nan 0.000 0.428 8 V N 5.856 125.770 119.914 0.001 0.000 2.350 8 V HA 0.559 4.684 4.120 0.008 0.000 0.276 8 V C 0.028 176.121 176.094 -0.003 0.000 1.028 8 V CA -0.454 61.846 62.300 0.000 0.000 0.860 8 V CB 1.383 33.209 31.823 0.005 0.000 0.990 8 V HN 0.748 nan 8.190 nan 0.000 0.453 9 V N 2.182 122.102 119.914 0.009 0.000 2.960 9 V HA 1.160 5.284 4.120 0.008 0.000 0.315 9 V C 0.102 176.012 176.094 -0.307 0.000 1.087 9 V CA -0.068 62.177 62.300 -0.092 0.000 0.982 9 V CB 1.632 33.470 31.823 0.024 0.000 1.039 9 V HN 1.297 nan 8.190 nan 0.000 0.437 10 G N 0.614 109.040 108.800 -0.623 0.000 2.340 10 G HA2 0.659 4.624 3.960 0.008 0.000 0.300 10 G HA3 0.659 4.624 3.960 0.008 0.000 0.300 10 G C -0.465 174.230 174.900 -0.342 0.000 1.488 10 G CA -0.248 44.504 45.100 -0.580 0.000 0.878 10 G HN 1.863 nan 8.290 nan 0.000 0.618 11 A N 0.957 123.777 122.820 0.000 0.000 2.507 11 A HA 0.616 4.941 4.320 0.008 0.000 0.235 11 A C -1.739 175.900 177.584 0.090 0.000 1.070 11 A CA -0.324 51.832 52.037 0.199 0.000 0.768 11 A CB -0.336 18.808 19.000 0.241 0.000 1.011 11 A HN 0.565 nan 8.150 nan 0.000 0.502 12 P HA 0.269 nan 4.420 nan 0.000 0.271 12 P C 0.707 178.024 177.300 0.028 0.000 1.226 12 P CA 1.386 64.504 63.100 0.031 0.000 0.765 12 P CB 0.776 32.495 31.700 0.031 0.000 0.835 13 G N 2.350 111.145 108.800 -0.009 0.000 2.159 13 G HA2 -0.268 3.697 3.960 0.008 0.000 0.227 13 G HA3 -0.268 3.697 3.960 0.008 0.000 0.227 13 G C 0.547 175.460 174.900 0.021 0.000 0.986 13 G CA 0.111 45.210 45.100 -0.002 0.000 0.651 13 G HN 0.505 nan 8.290 nan 0.000 0.523 14 V N -1.921 118.007 119.914 0.023 0.000 3.217 14 V HA 0.525 4.650 4.120 0.008 0.000 0.264 14 V C 1.867 177.962 176.094 0.002 0.000 1.135 14 V CA 1.477 63.796 62.300 0.032 0.000 1.142 14 V CB -0.247 31.605 31.823 0.048 0.000 0.754 14 V HN 2.259 nan 8.190 nan 0.000 0.484 15 G N 0.302 109.096 108.800 -0.010 0.000 2.173 15 G HA2 -0.199 3.766 3.960 0.008 0.000 0.174 15 G HA3 -0.199 3.766 3.960 0.008 0.000 0.174 15 G C 0.482 175.367 174.900 -0.024 0.000 1.025 15 G CA 0.301 45.397 45.100 -0.007 0.000 0.706 15 G HN 0.467 nan 8.290 nan 0.000 0.499 16 K N 0.245 120.622 120.400 -0.039 0.000 2.002 16 K HA -0.039 4.286 4.320 0.008 0.000 0.209 16 K C 2.626 179.211 176.600 -0.025 0.000 1.048 16 K CA 1.757 58.020 56.287 -0.039 0.000 0.930 16 K CB -0.240 32.226 32.500 -0.056 0.000 0.714 16 K HN 0.300 nan 8.250 nan 0.000 0.438 17 S N 0.771 116.444 115.700 -0.044 0.000 2.383 17 S HA -0.112 4.362 4.470 0.008 0.000 0.227 17 S C 2.107 176.652 174.600 -0.091 0.000 1.026 17 S CA 1.108 59.274 58.200 -0.057 0.000 0.981 17 S CB -0.205 62.959 63.200 -0.060 0.000 0.818 17 S HN 0.427 nan 8.310 nan 0.000 0.472 18 A N 1.521 124.298 122.820 -0.072 0.000 1.908 18 A HA -0.056 4.269 4.320 0.008 0.000 0.218 18 A C 2.102 179.678 177.584 -0.013 0.000 1.181 18 A CA 1.216 53.222 52.037 -0.052 0.000 0.627 18 A CB -0.757 18.272 19.000 0.048 0.000 0.818 18 A HN 0.452 nan 8.150 nan 0.000 0.445 19 L N -0.802 120.430 121.223 0.014 0.000 2.017 19 L HA -0.180 4.165 4.340 0.008 0.000 0.208 19 L C 2.840 179.751 176.870 0.069 0.000 1.073 19 L CA 1.889 56.772 54.840 0.071 0.000 0.745 19 L CB -0.869 41.247 42.059 0.095 0.000 0.894 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 T N -0.222 114.332 114.554 0.001 0.000 2.777 20 T HA -0.119 4.236 4.350 0.008 0.000 0.266 20 T C 1.836 176.296 174.700 -0.399 0.000 1.040 20 T CA 1.124 63.110 62.100 -0.190 0.000 1.141 20 T CB -0.128 68.604 68.868 -0.226 0.000 0.868 20 T HN 0.034 nan 8.240 nan 0.000 0.444 21 I N 1.282 121.638 120.570 -0.356 0.000 2.315 21 I HA -0.083 4.092 4.170 0.008 0.000 0.248 21 I C 2.539 178.521 176.117 -0.225 0.000 1.117 21 I CA 1.058 62.153 61.300 -0.341 0.000 1.404 21 I CB -0.747 37.067 38.000 -0.311 0.000 1.071 21 I HN 0.130 nan 8.210 nan 0.000 0.419 22 Q N 0.492 120.191 119.800 -0.168 0.000 2.050 22 Q HA -0.203 4.141 4.340 0.008 0.000 0.202 22 Q C 2.186 178.117 176.000 -0.115 0.000 0.980 22 Q CA 1.765 57.512 55.803 -0.093 0.000 0.840 22 Q CB -0.629 28.090 28.738 -0.032 0.000 0.898 22 Q HN 0.421 nan 8.270 nan 0.000 0.424 23 L N -0.325 120.782 121.223 -0.193 0.000 1.989 23 L HA -0.188 4.157 4.340 0.008 0.000 0.211 23 L C 2.018 178.752 176.870 -0.226 0.000 1.071 23 L CA 1.720 56.392 54.840 -0.281 0.000 0.749 23 L CB -0.541 41.156 42.059 -0.603 0.000 0.890 23 L HN 0.331 nan 8.230 nan 0.000 0.431 24 I N -0.980 119.438 120.570 -0.253 0.000 2.206 24 I HA -0.197 3.978 4.170 0.008 0.000 0.239 24 I C 1.989 178.064 176.117 -0.069 0.000 1.078 24 I CA 1.425 62.622 61.300 -0.171 0.000 1.367 24 I CB -1.181 36.679 38.000 -0.233 0.000 1.078 24 I HN 0.446 nan 8.210 nan 0.000 0.413 25 Q N 0.085 119.865 119.800 -0.033 0.000 2.219 25 Q HA 0.156 4.501 4.340 0.008 0.000 0.209 25 Q C -0.604 175.488 176.000 0.152 0.000 0.854 25 Q CA -0.191 55.661 55.803 0.082 0.000 0.960 25 Q CB 0.190 29.037 28.738 0.183 0.000 1.116 25 Q HN 0.484 nan 8.270 nan 0.000 0.500 26 N N 1.769 120.515 118.700 0.077 0.000 2.688 26 N HA -0.241 4.503 4.740 0.008 0.000 0.258 26 N C -0.936 174.687 175.510 0.189 0.000 1.016 26 N CA 0.990 54.087 53.050 0.078 0.000 0.747 26 N CB -1.504 37.005 38.487 0.037 0.000 0.895 26 N HN 0.624 nan 8.380 nan 0.000 0.543 27 H N -3.233 115.838 119.070 0.001 0.000 3.068 27 H HA 0.475 5.036 4.556 0.008 0.000 0.342 27 H C -1.564 173.815 175.328 0.085 0.000 1.284 27 H CA -1.310 54.761 56.048 0.039 0.000 1.181 27 H CB 0.591 30.362 29.762 0.015 0.000 1.898 27 H HN 0.017 nan 8.280 nan 0.000 0.540 28 F N 3.616 123.506 119.950 -0.100 0.000 2.411 28 F HA 0.387 4.918 4.527 0.008 0.000 0.355 28 F C -0.742 174.951 175.800 -0.178 0.000 1.117 28 F CA -0.881 57.024 58.000 -0.158 0.000 1.139 28 F CB 1.055 40.014 39.000 -0.069 0.000 1.120 28 F HN 0.525 nan 8.300 nan 0.000 0.493 29 V N 6.852 126.282 119.914 -0.806 0.000 2.389 29 V HA 0.179 4.303 4.120 0.008 0.000 0.264 29 V C -0.614 174.844 176.094 -1.061 0.000 1.049 29 V CA -0.130 61.733 62.300 -0.729 0.000 0.932 29 V CB 0.558 32.107 31.823 -0.455 0.000 1.011 29 V HN 0.830 nan 8.190 nan 0.000 0.475 30 D N 4.914 124.828 120.400 -0.810 0.000 2.930 30 D HA 0.387 5.032 4.640 0.008 0.000 0.304 30 D C -0.326 175.849 176.300 -0.208 0.000 1.298 30 D CA -0.153 53.534 54.000 -0.521 0.000 0.949 30 D CB 0.375 41.022 40.800 -0.255 0.000 1.013 30 D HN 0.664 nan 8.370 nan 0.000 0.510 31 E N 0.599 120.690 120.200 -0.181 0.000 2.340 31 E HA 0.219 4.574 4.350 0.008 0.000 0.273 31 E C -1.715 174.874 176.600 -0.017 0.000 0.891 31 E CA -0.972 55.397 56.400 -0.053 0.000 0.757 31 E CB 0.714 30.390 29.700 -0.040 0.000 1.231 31 E HN 0.170 nan 8.360 nan 0.000 0.439 32 Y N 3.183 123.453 120.300 -0.051 0.000 2.650 32 Y HA 0.319 4.874 4.550 0.008 0.000 0.342 32 Y C -0.611 175.270 175.900 -0.031 0.000 1.110 32 Y CA 0.674 58.753 58.100 -0.034 0.000 1.438 32 Y CB 0.483 38.932 38.460 -0.018 0.000 1.181 32 Y HN 0.418 nan 8.280 nan 0.000 0.526 33 D N 7.506 127.717 120.400 -0.317 0.000 2.584 33 D HA 0.274 4.919 4.640 0.008 0.000 0.238 33 D C -2.935 173.222 176.300 -0.239 0.000 1.302 33 D CA -1.183 52.709 54.000 -0.180 0.000 0.884 33 D CB 0.644 41.395 40.800 -0.082 0.000 1.456 33 D HN 0.270 nan 8.370 nan 0.000 0.528 34 P HA 0.296 nan 4.420 nan 0.000 0.271 34 P C -0.320 176.900 177.300 -0.132 0.000 1.218 34 P CA -0.248 62.707 63.100 -0.241 0.000 0.780 34 P CB 0.926 32.495 31.700 -0.218 0.000 0.901 35 T N 1.628 116.104 114.554 -0.130 0.000 2.907 35 T HA 0.343 4.698 4.350 0.008 0.000 0.284 35 T C 1.357 175.984 174.700 -0.123 0.000 1.004 35 T CA -0.230 61.808 62.100 -0.104 0.000 1.063 35 T CB 0.743 69.546 68.868 -0.108 0.000 0.992 35 T HN 0.209 nan 8.240 nan 0.000 0.483 36 I N 0.747 121.276 120.570 -0.069 0.000 2.962 36 I HA 0.323 4.498 4.170 0.008 0.000 0.246 36 I C 0.750 176.875 176.117 0.014 0.000 1.091 36 I CA 0.134 61.416 61.300 -0.031 0.000 1.469 36 I CB 0.394 38.440 38.000 0.075 0.000 1.324 36 I HN 0.536 nan 8.210 nan 0.000 0.461 37 E N 0.913 121.148 120.200 0.058 0.000 2.531 37 E HA 0.197 4.552 4.350 0.008 0.000 0.323 37 E C -1.983 174.621 176.600 0.006 0.000 0.908 37 E CA -0.393 56.059 56.400 0.087 0.000 0.792 37 E CB 1.010 30.834 29.700 0.207 0.000 1.360 37 E HN 0.041 nan 8.360 nan 0.000 0.394 38 D N 2.119 122.502 120.400 -0.029 0.000 2.362 38 D HA 0.432 5.077 4.640 0.008 0.000 0.247 38 D C -0.934 175.262 176.300 -0.172 0.000 1.050 38 D CA -0.498 53.425 54.000 -0.128 0.000 0.839 38 D CB 2.168 42.907 40.800 -0.102 0.000 1.283 38 D HN 0.200 nan 8.370 nan 0.000 0.477 39 S N 1.114 116.630 115.700 -0.307 0.000 2.472 39 S HA 0.557 5.031 4.470 0.008 0.000 0.303 39 S C -0.973 173.349 174.600 -0.463 0.000 1.099 39 S CA -0.662 57.400 58.200 -0.231 0.000 1.077 39 S CB 0.812 63.937 63.200 -0.126 0.000 1.031 39 S HN 0.261 nan 8.310 nan 0.000 0.487 40 Y N 1.126 121.416 120.300 -0.017 0.000 2.425 40 Y HA 0.554 5.109 4.550 0.008 0.000 0.344 40 Y C 0.375 176.264 175.900 -0.020 0.000 0.969 40 Y CA -0.876 57.210 58.100 -0.023 0.000 1.052 40 Y CB 1.553 39.990 38.460 -0.039 0.000 1.215 40 Y HN 0.437 nan 8.280 nan 0.000 0.451 41 R N 2.688 123.248 120.500 0.100 0.000 2.534 41 R HA 0.593 4.938 4.340 0.008 0.000 0.301 41 R C -1.164 175.170 176.300 0.057 0.000 0.961 41 R CA -1.025 55.112 56.100 0.061 0.000 0.871 41 R CB 2.140 32.455 30.300 0.024 0.000 1.170 41 R HN 0.519 nan 8.270 nan 0.000 0.446 42 K N 2.266 122.692 120.400 0.044 0.000 2.535 42 K HA 0.181 4.506 4.320 0.008 0.000 0.251 42 K C -1.209 175.406 176.600 0.025 0.000 0.942 42 K CA -0.640 55.664 56.287 0.029 0.000 0.798 42 K CB 2.256 34.764 32.500 0.014 0.000 1.267 42 K HN 0.541 nan 8.250 nan 0.000 0.434 43 Q N 2.451 122.263 119.800 0.019 0.000 2.295 43 Q HA 0.294 4.639 4.340 0.008 0.000 0.259 43 Q C -0.108 175.901 176.000 0.015 0.000 0.976 43 Q CA -0.551 55.261 55.803 0.016 0.000 0.923 43 Q CB 1.204 29.948 28.738 0.010 0.000 1.185 43 Q HN 0.388 nan 8.270 nan 0.000 0.410 44 V N -0.762 119.161 119.914 0.014 0.000 3.141 44 V HA 0.738 4.863 4.120 0.008 0.000 0.312 44 V C -0.578 175.505 176.094 -0.018 0.000 1.157 44 V CA -1.044 61.257 62.300 0.002 0.000 1.041 44 V CB 2.114 33.937 31.823 -0.000 0.000 1.071 44 V HN 0.403 nan 8.190 nan 0.000 0.441 45 V N 2.490 122.379 119.914 -0.041 0.000 2.407 45 V HA 0.570 4.694 4.120 0.008 0.000 0.291 45 V C -0.426 175.582 176.094 -0.143 0.000 1.018 45 V CA -0.188 62.076 62.300 -0.060 0.000 0.842 45 V CB 1.153 32.956 31.823 -0.033 0.000 0.996 45 V HN 0.751 nan 8.190 nan 0.000 0.426 46 I N 3.853 124.310 120.570 -0.189 0.000 2.410 46 I HA 0.442 4.617 4.170 0.008 0.000 0.286 46 I C -0.189 175.818 176.117 -0.183 0.000 1.009 46 I CA -0.542 60.555 61.300 -0.337 0.000 1.111 46 I CB 1.709 39.394 38.000 -0.526 0.000 1.262 46 I HN 0.616 nan 8.210 nan 0.000 0.443 47 D N 5.342 125.659 120.400 -0.139 0.000 2.701 47 D HA -0.213 4.432 4.640 0.008 0.000 0.235 47 D C 1.173 177.448 176.300 -0.041 0.000 1.155 47 D CA 1.490 55.450 54.000 -0.066 0.000 0.649 47 D CB -0.984 39.782 40.800 -0.056 0.000 1.050 47 D HN 1.169 nan 8.370 nan 0.000 0.425 48 G N 0.085 108.861 108.800 -0.040 0.000 2.205 48 G HA2 -0.374 3.591 3.960 0.008 0.000 0.261 48 G HA3 -0.374 3.591 3.960 0.008 0.000 0.261 48 G C 0.103 174.994 174.900 -0.015 0.000 0.980 48 G CA 0.583 45.670 45.100 -0.021 0.000 0.632 48 G HN 0.628 nan 8.290 nan 0.000 0.533 49 E N 1.914 122.104 120.200 -0.016 0.000 2.167 49 E HA 0.479 4.834 4.350 0.008 0.000 0.284 49 E C 0.640 177.244 176.600 0.006 0.000 1.016 49 E CA 0.124 56.529 56.400 0.007 0.000 0.817 49 E CB 0.409 30.130 29.700 0.036 0.000 1.080 49 E HN 0.344 nan 8.360 nan 0.000 0.397 50 T N 1.914 116.473 114.554 0.008 0.000 2.794 50 T HA 0.434 4.789 4.350 0.008 0.000 0.296 50 T C 0.302 175.015 174.700 0.022 0.000 0.949 50 T CA -0.792 61.312 62.100 0.007 0.000 1.101 50 T CB -0.155 68.713 68.868 0.000 0.000 0.905 50 T HN 0.547 nan 8.240 nan 0.000 0.516 51 C N 2.659 121.982 119.300 0.038 0.000 3.241 51 C HA 0.824 5.289 4.460 0.008 0.000 0.312 51 C C -0.830 174.195 174.990 0.058 0.000 1.350 51 C CA -1.423 57.632 59.018 0.061 0.000 1.415 51 C CB 0.384 28.250 27.740 0.210 0.000 1.770 51 C HN 1.060 nan 8.230 nan 0.000 0.466 52 L N 1.547 122.795 121.223 0.042 0.000 2.296 52 L HA 0.696 5.041 4.340 0.008 0.000 0.286 52 L C -0.963 175.967 176.870 0.100 0.000 1.023 52 L CA -0.449 54.419 54.840 0.047 0.000 0.812 52 L CB 1.080 43.145 42.059 0.010 0.000 1.223 52 L HN 0.702 nan 8.230 nan 0.000 0.421 53 L N 4.918 126.200 121.223 0.099 0.000 2.278 53 L HA 0.343 4.688 4.340 0.008 0.000 0.287 53 L C -0.289 176.631 176.870 0.083 0.000 1.072 53 L CA 0.223 55.132 54.840 0.115 0.000 0.819 53 L CB 0.674 42.777 42.059 0.073 0.000 1.176 53 L HN 0.522 nan 8.230 nan 0.000 0.435 54 D N 4.887 125.339 120.400 0.087 0.000 2.473 54 D HA 0.243 4.887 4.640 0.008 0.000 0.226 54 D C -0.594 175.751 176.300 0.074 0.000 1.089 54 D CA -0.334 53.705 54.000 0.063 0.000 0.883 54 D CB 0.589 41.411 40.800 0.038 0.000 1.029 54 D HN 0.171 nan 8.370 nan 0.000 0.517 55 I N 4.150 124.781 120.570 0.101 0.000 2.336 55 I HA 0.257 4.432 4.170 0.008 0.000 0.292 55 I C 0.173 176.360 176.117 0.117 0.000 0.991 55 I CA -0.711 60.666 61.300 0.129 0.000 1.227 55 I CB 1.709 39.809 38.000 0.165 0.000 1.366 55 I HN 0.273 nan 8.210 nan 0.000 0.466 56 L N 6.084 127.337 121.223 0.052 0.000 2.264 56 L HA 0.310 4.655 4.340 0.008 0.000 0.287 56 L C -0.535 176.320 176.870 -0.025 0.000 1.039 56 L CA -0.360 54.475 54.840 -0.008 0.000 0.829 56 L CB 1.176 43.188 42.059 -0.077 0.000 1.211 56 L HN 0.546 nan 8.230 nan 0.000 0.427 57 D N 3.371 123.793 120.400 0.037 0.000 2.347 57 D HA 0.205 4.850 4.640 0.008 0.000 0.235 57 D C 0.154 176.413 176.300 -0.068 0.000 1.149 57 D CA -0.042 53.978 54.000 0.033 0.000 0.850 57 D CB 1.130 42.037 40.800 0.178 0.000 1.061 57 D HN 0.551 nan 8.370 nan 0.000 0.487 58 T N 0.486 114.954 114.554 -0.143 0.000 2.912 58 T HA 0.756 5.110 4.350 0.008 0.000 0.280 58 T C 0.206 174.727 174.700 -0.299 0.000 0.989 58 T CA -0.993 60.981 62.100 -0.209 0.000 0.995 58 T CB 1.443 70.155 68.868 -0.260 0.000 1.077 58 T HN 0.336 nan 8.240 nan 0.000 0.531 59 A N 0.303 122.681 122.820 -0.737 0.000 2.310 59 A HA 0.706 5.030 4.320 0.008 0.000 0.299 59 A C 0.685 178.050 177.584 -0.365 0.000 1.147 59 A CA -0.431 51.196 52.037 -0.683 0.000 0.818 59 A CB -0.036 18.348 19.000 -1.026 0.000 1.096 59 A HN 1.243 nan 8.150 nan 0.000 0.495 60 G N 1.045 109.762 108.800 -0.138 0.000 2.356 60 G HA2 0.556 4.521 3.960 0.008 0.000 0.298 60 G HA3 0.556 4.521 3.960 0.008 0.000 0.298 60 G C -0.571 174.366 174.900 0.062 0.000 1.145 60 G CA -0.091 45.041 45.100 0.054 0.000 0.850 60 G HN 0.822 nan 8.290 nan 0.000 0.487 61 Q N 0.112 120.003 119.800 0.153 0.000 3.114 61 Q HA -0.091 4.253 4.340 0.008 0.000 0.184 61 Q C 0.183 176.273 176.000 0.150 0.000 0.998 61 Q CA -0.658 55.219 55.803 0.124 0.000 1.015 61 Q CB 0.022 28.808 28.738 0.081 0.000 2.210 61 Q HN 0.660 nan 8.270 nan 0.000 0.598 62 E N 1.462 121.724 120.200 0.104 0.000 2.267 62 E HA -0.195 4.160 4.350 0.008 0.000 0.197 62 E C 1.382 178.049 176.600 0.112 0.000 0.998 62 E CA 1.714 58.167 56.400 0.087 0.000 0.830 62 E CB 0.272 30.001 29.700 0.048 0.000 0.751 62 E HN 0.624 nan 8.360 nan 0.000 0.491 63 E N -0.971 119.308 120.200 0.131 0.000 2.187 63 E HA -0.246 4.109 4.350 0.008 0.000 0.199 63 E C 1.640 178.367 176.600 0.212 0.000 1.004 63 E CA 1.553 58.042 56.400 0.149 0.000 0.813 63 E CB -0.560 29.230 29.700 0.150 0.000 0.736 63 E HN 0.311 nan 8.360 nan 0.000 0.468 64 Y N -0.285 120.059 120.300 0.074 0.000 2.444 64 Y HA 0.345 4.899 4.550 0.007 0.000 0.249 64 Y C 2.059 178.006 175.900 0.078 0.000 1.134 64 Y CA 0.025 58.186 58.100 0.102 0.000 1.261 64 Y CB 0.312 38.867 38.460 0.158 0.000 1.143 64 Y HN 0.105 nan 8.280 nan 0.000 0.523 65 S N -0.233 115.542 115.700 0.125 0.000 2.440 65 S HA -0.199 4.276 4.470 0.008 0.000 0.238 65 S C 2.201 176.748 174.600 -0.088 0.000 1.010 65 S CA 1.176 59.388 58.200 0.020 0.000 0.972 65 S CB -0.319 62.884 63.200 0.005 0.000 0.774 65 S HN 0.604 nan 8.310 nan 0.000 0.501 66 A N 1.008 123.774 122.820 -0.089 0.000 1.841 66 A HA 0.017 4.342 4.320 0.008 0.000 0.214 66 A C 2.160 179.623 177.584 -0.202 0.000 1.195 66 A CA 1.519 53.486 52.037 -0.117 0.000 0.611 66 A CB -0.737 18.219 19.000 -0.073 0.000 0.835 66 A HN 0.576 nan 8.150 nan 0.000 0.443 67 M N -1.365 118.047 119.600 -0.313 0.000 2.267 67 M HA -0.171 4.314 4.480 0.008 0.000 0.263 67 M C 2.228 178.247 176.300 -0.469 0.000 1.063 67 M CA 1.545 56.573 55.300 -0.453 0.000 1.090 67 M CB -0.068 31.960 32.600 -0.953 0.000 1.392 67 M HN 0.447 nan 8.290 nan 0.000 0.422 68 R N 0.115 120.282 120.500 -0.555 0.000 2.057 68 R HA -0.124 4.221 4.340 0.008 0.000 0.229 68 R C 1.502 177.300 176.300 -0.836 0.000 1.136 68 R CA 2.179 57.738 56.100 -0.901 0.000 0.952 68 R CB -0.264 29.861 30.300 -0.293 0.000 0.848 68 R HN 0.329 nan 8.270 nan 0.000 0.430 69 D N -0.331 119.827 120.400 -0.402 0.000 2.133 69 D HA -0.249 4.396 4.640 0.008 0.000 0.192 69 D C 1.846 178.014 176.300 -0.221 0.000 1.001 69 D CA 1.593 55.436 54.000 -0.261 0.000 0.844 69 D CB 0.042 40.745 40.800 -0.160 0.000 0.944 69 D HN 0.271 nan 8.370 nan 0.000 0.447 70 Q N -0.892 118.791 119.800 -0.194 0.000 2.050 70 Q HA -0.215 4.130 4.340 0.008 0.000 0.202 70 Q C 2.108 178.113 176.000 0.008 0.000 0.980 70 Q CA 1.440 57.198 55.803 -0.076 0.000 0.840 70 Q CB -0.087 28.620 28.738 -0.051 0.000 0.898 70 Q HN 0.604 nan 8.270 nan 0.000 0.424 71 Y N -1.771 118.542 120.300 0.021 0.000 2.457 71 Y HA 0.108 4.662 4.550 0.007 0.000 0.292 71 Y C 1.628 177.626 175.900 0.163 0.000 1.125 71 Y CA 0.601 58.745 58.100 0.074 0.000 1.254 71 Y CB -0.498 38.010 38.460 0.081 0.000 1.012 71 Y HN 0.013 nan 8.280 nan 0.000 0.555 72 M N -0.031 119.647 119.600 0.130 0.000 2.349 72 M HA -0.009 4.476 4.480 0.008 0.000 0.266 72 M C 2.229 178.705 176.300 0.294 0.000 1.076 72 M CA 1.246 56.757 55.300 0.351 0.000 1.126 72 M CB -0.182 32.408 32.600 -0.016 0.000 1.392 72 M HN 0.149 nan 8.290 nan 0.000 0.440 73 R N 0.770 121.342 120.500 0.120 0.000 2.096 73 R HA -0.135 4.210 4.340 0.008 0.000 0.240 73 R C 2.095 178.474 176.300 0.131 0.000 1.139 73 R CA 2.331 58.486 56.100 0.092 0.000 0.952 73 R CB -0.549 29.773 30.300 0.037 0.000 0.854 73 R HN 0.481 nan 8.270 nan 0.000 0.436 74 T N -3.144 111.494 114.554 0.140 0.000 3.065 74 T HA 0.245 4.600 4.350 0.008 0.000 0.252 74 T C 0.968 175.720 174.700 0.087 0.000 1.099 74 T CA 0.120 62.282 62.100 0.102 0.000 1.063 74 T CB 0.220 69.135 68.868 0.078 0.000 0.948 74 T HN 0.259 nan 8.240 nan 0.000 0.506 75 G N 0.960 109.831 108.800 0.118 0.000 2.365 75 G HA2 0.270 4.234 3.960 0.008 0.000 0.249 75 G HA3 0.270 4.234 3.960 0.008 0.000 0.249 75 G C 0.310 175.134 174.900 -0.126 0.000 1.288 75 G CA -0.449 44.579 45.100 -0.120 0.000 0.887 75 G HN 0.427 nan 8.290 nan 0.000 0.524 76 E N 1.145 121.250 120.200 -0.158 0.000 2.190 76 E HA 0.144 4.499 4.350 0.008 0.000 0.191 76 E C 1.306 177.830 176.600 -0.127 0.000 0.978 76 E CA 0.502 56.862 56.400 -0.066 0.000 0.839 76 E CB 0.522 30.231 29.700 0.016 0.000 0.787 76 E HN 0.547 nan 8.360 nan 0.000 0.473 77 G N 0.204 108.813 108.800 -0.318 0.000 2.667 77 G HA2 0.534 4.499 3.960 0.008 0.000 0.298 77 G HA3 0.534 4.499 3.960 0.008 0.000 0.298 77 G C -1.502 173.072 174.900 -0.544 0.000 1.377 77 G CA -0.641 44.310 45.100 -0.249 0.000 0.964 77 G HN -0.059 nan 8.290 nan 0.000 0.493 78 F N 1.055 121.012 119.950 0.012 0.000 2.518 78 F HA 0.444 4.974 4.527 0.006 0.000 0.323 78 F C -0.397 175.389 175.800 -0.025 0.000 1.129 78 F CA -1.046 56.962 58.000 0.014 0.000 0.920 78 F CB 2.314 41.334 39.000 0.033 0.000 1.160 78 F HN 0.048 nan 8.300 nan 0.000 0.440 79 L N 3.619 124.868 121.223 0.043 0.000 2.283 79 L HA 0.282 4.627 4.340 0.008 0.000 0.287 79 L C -0.488 176.401 176.870 0.032 0.000 1.073 79 L CA -0.434 54.379 54.840 -0.045 0.000 0.822 79 L CB 0.454 42.370 42.059 -0.238 0.000 1.186 79 L HN 0.689 nan 8.230 nan 0.000 0.436 80 C N 4.752 124.098 119.300 0.076 0.000 2.200 80 C HA 0.503 4.968 4.460 0.008 0.000 0.328 80 C C 0.557 175.620 174.990 0.122 0.000 1.148 80 C CA -0.897 58.183 59.018 0.103 0.000 1.624 80 C CB 0.326 28.172 27.740 0.175 0.000 2.167 80 C HN 0.473 nan 8.230 nan 0.000 0.484 81 V N 5.356 125.299 119.914 0.048 0.000 2.435 81 V HA 0.634 4.759 4.120 0.008 0.000 0.290 81 V C -0.111 176.078 176.094 0.159 0.000 1.030 81 V CA -0.328 61.989 62.300 0.029 0.000 0.881 81 V CB 0.965 32.751 31.823 -0.061 0.000 0.983 81 V HN 0.749 nan 8.190 nan 0.000 0.445 82 F N 2.433 122.451 119.950 0.113 0.000 2.631 82 F HA 0.990 5.521 4.527 0.007 0.000 0.328 82 F C -0.067 175.796 175.800 0.106 0.000 1.067 82 F CA -1.409 56.676 58.000 0.142 0.000 0.969 82 F CB 1.573 40.731 39.000 0.264 0.000 1.332 82 F HN 0.551 nan 8.300 nan 0.000 0.490 83 A N 1.643 124.596 122.820 0.222 0.000 2.305 83 A HA 0.586 4.911 4.320 0.008 0.000 0.322 83 A C 0.483 178.196 177.584 0.214 0.000 1.187 83 A CA -0.549 51.535 52.037 0.078 0.000 0.825 83 A CB 0.388 19.442 19.000 0.091 0.000 1.164 83 A HN 1.064 nan 8.150 nan 0.000 0.498 84 I N 0.507 121.119 120.570 0.071 0.000 3.001 84 I HA -0.047 4.127 4.170 0.008 0.000 0.268 84 I C 1.080 177.260 176.117 0.105 0.000 1.267 84 I CA 1.309 62.693 61.300 0.140 0.000 1.472 84 I CB -0.434 37.592 38.000 0.043 0.000 1.089 84 I HN 0.539 nan 8.210 nan 0.000 0.468 85 N N 0.443 119.195 118.700 0.087 0.000 2.235 85 N HA 0.045 4.790 4.740 0.008 0.000 0.209 85 N C -0.244 175.318 175.510 0.088 0.000 1.122 85 N CA 0.010 53.101 53.050 0.068 0.000 0.845 85 N CB -0.403 38.112 38.487 0.047 0.000 1.004 85 N HN 0.364 nan 8.380 nan 0.000 0.499 86 N N 0.050 118.831 118.700 0.135 0.000 2.609 86 N HA 0.214 4.959 4.740 0.008 0.000 0.268 86 N C -0.074 175.542 175.510 0.176 0.000 1.106 86 N CA -0.139 52.998 53.050 0.145 0.000 0.823 86 N CB 1.230 39.811 38.487 0.157 0.000 1.263 86 N HN -0.116 nan 8.380 nan 0.000 0.533 87 T N 1.530 116.160 114.554 0.127 0.000 2.821 87 T HA -0.102 4.253 4.350 0.008 0.000 0.267 87 T C 1.655 176.451 174.700 0.159 0.000 1.046 87 T CA 1.066 63.248 62.100 0.137 0.000 1.139 87 T CB 0.188 69.110 68.868 0.089 0.000 0.871 87 T HN 0.471 nan 8.240 nan 0.000 0.454 88 K N 1.226 121.701 120.400 0.124 0.000 2.063 88 K HA -0.148 4.177 4.320 0.008 0.000 0.208 88 K C 2.582 179.266 176.600 0.139 0.000 1.048 88 K CA 1.744 58.096 56.287 0.107 0.000 0.928 88 K CB -0.213 32.342 32.500 0.092 0.000 0.713 88 K HN 0.444 nan 8.250 nan 0.000 0.442 89 S N 0.020 115.835 115.700 0.191 0.000 2.399 89 S HA -0.165 4.310 4.470 0.008 0.000 0.231 89 S C 1.877 176.643 174.600 0.276 0.000 1.022 89 S CA 0.795 59.145 58.200 0.250 0.000 0.983 89 S CB -0.571 62.796 63.200 0.279 0.000 0.803 89 S HN 0.404 nan 8.310 nan 0.000 0.480 90 F N 2.810 122.764 119.950 0.007 0.000 2.113 90 F HA 0.088 4.620 4.527 0.008 0.000 0.297 90 F C 2.233 177.938 175.800 -0.159 0.000 1.103 90 F CA 1.559 59.373 58.000 -0.309 0.000 1.248 90 F CB -0.611 38.082 39.000 -0.513 0.000 0.999 90 F HN 0.244 nan 8.300 nan 0.000 0.475 91 E N -0.355 119.750 120.200 -0.157 0.000 2.150 91 E HA -0.197 4.158 4.350 0.008 0.000 0.193 91 E C 1.615 178.167 176.600 -0.080 0.000 0.985 91 E CA 1.169 57.447 56.400 -0.203 0.000 0.814 91 E CB -0.242 29.412 29.700 -0.076 0.000 0.752 91 E HN 0.386 nan 8.360 nan 0.000 0.466 92 D N 0.677 121.098 120.400 0.034 0.000 2.310 92 D HA -0.111 4.534 4.640 0.008 0.000 0.212 92 D C 1.742 178.167 176.300 0.208 0.000 0.965 92 D CA 0.440 54.506 54.000 0.110 0.000 0.879 92 D CB -0.008 40.927 40.800 0.226 0.000 0.921 92 D HN 0.130 nan 8.370 nan 0.000 0.510 93 I N 0.555 121.236 120.570 0.185 0.000 2.194 93 I HA -0.292 3.883 4.170 0.008 0.000 0.246 93 I C 2.249 178.509 176.117 0.239 0.000 1.093 93 I CA 1.334 62.792 61.300 0.262 0.000 1.355 93 I CB -1.078 37.005 38.000 0.139 0.000 1.046 93 I HN 0.159 nan 8.210 nan 0.000 0.413 94 H N 1.157 120.257 119.070 0.049 0.000 2.387 94 H HA -0.198 4.362 4.556 0.007 0.000 0.299 94 H C 2.279 177.591 175.328 -0.026 0.000 1.099 94 H CA 1.995 58.072 56.048 0.049 0.000 1.315 94 H CB 0.076 29.839 29.762 0.001 0.000 1.380 94 H HN 0.415 nan 8.280 nan 0.000 0.513 95 Q N -1.188 118.597 119.800 -0.024 0.000 2.079 95 Q HA -0.146 4.199 4.340 0.008 0.000 0.200 95 Q C 1.829 177.671 176.000 -0.264 0.000 0.974 95 Q CA 1.527 57.214 55.803 -0.194 0.000 0.840 95 Q CB -0.101 28.485 28.738 -0.254 0.000 0.898 95 Q HN 0.571 nan 8.270 nan 0.000 0.430 96 Y N 0.450 120.719 120.300 -0.051 0.000 2.163 96 Y HA -0.194 4.360 4.550 0.007 0.000 0.288 96 Y C 2.540 178.346 175.900 -0.157 0.000 1.136 96 Y CA 1.445 59.509 58.100 -0.060 0.000 1.147 96 Y CB -0.242 38.228 38.460 0.017 0.000 0.987 96 Y HN 0.027 nan 8.280 nan 0.000 0.509 97 R N 0.733 121.209 120.500 -0.039 0.000 2.091 97 R HA -0.168 4.177 4.340 0.008 0.000 0.238 97 R C 1.879 177.994 176.300 -0.308 0.000 1.136 97 R CA 1.873 57.833 56.100 -0.234 0.000 0.959 97 R CB -0.206 29.854 30.300 -0.399 0.000 0.856 97 R HN 0.153 nan 8.270 nan 0.000 0.437 98 E N 0.456 120.449 120.200 -0.344 0.000 2.106 98 E HA -0.229 4.125 4.350 0.008 0.000 0.192 98 E C 1.836 178.301 176.600 -0.226 0.000 0.984 98 E CA 1.187 57.398 56.400 -0.316 0.000 0.806 98 E CB -0.241 29.244 29.700 -0.359 0.000 0.750 98 E HN 0.597 nan 8.360 nan 0.000 0.458 99 Q N 0.392 120.072 119.800 -0.200 0.000 2.119 99 Q HA -0.093 4.252 4.340 0.008 0.000 0.201 99 Q C 2.287 178.168 176.000 -0.198 0.000 0.972 99 Q CA 0.790 56.490 55.803 -0.171 0.000 0.847 99 Q CB -0.026 28.627 28.738 -0.143 0.000 0.903 99 Q HN 0.246 nan 8.270 nan 0.000 0.433 100 I N 0.644 121.061 120.570 -0.255 0.000 2.226 100 I HA -0.301 3.874 4.170 0.008 0.000 0.245 100 I C 2.255 178.198 176.117 -0.290 0.000 1.100 100 I CA 1.350 62.417 61.300 -0.388 0.000 1.374 100 I CB -0.137 37.491 38.000 -0.621 0.000 1.057 100 I HN 0.127 nan 8.210 nan 0.000 0.413 101 K N 0.106 120.362 120.400 -0.240 0.000 2.148 101 K HA -0.150 4.175 4.320 0.008 0.000 0.204 101 K C 2.293 178.816 176.600 -0.129 0.000 1.050 101 K CA 1.022 57.205 56.287 -0.172 0.000 0.942 101 K CB -0.103 32.294 32.500 -0.172 0.000 0.724 101 K HN 0.185 nan 8.250 nan 0.000 0.446 102 R N 0.573 120.992 120.500 -0.136 0.000 2.062 102 R HA -0.117 4.228 4.340 0.008 0.000 0.231 102 R C 2.305 178.552 176.300 -0.089 0.000 1.136 102 R CA 1.739 57.776 56.100 -0.104 0.000 0.948 102 R CB -0.205 30.030 30.300 -0.108 0.000 0.845 102 R HN 0.189 nan 8.270 nan 0.000 0.430 103 V N -1.068 118.783 119.914 -0.106 0.000 2.667 103 V HA -0.053 4.072 4.120 0.008 0.000 0.252 103 V C 1.465 177.528 176.094 -0.051 0.000 1.065 103 V CA 1.442 63.693 62.300 -0.081 0.000 1.083 103 V CB -0.299 31.465 31.823 -0.098 0.000 0.692 103 V HN 0.160 nan 8.190 nan 0.000 0.468 104 K N -0.598 119.764 120.400 -0.062 0.000 2.393 104 K HA 0.072 4.397 4.320 0.008 0.000 0.193 104 K C 0.232 176.825 176.600 -0.011 0.000 1.026 104 K CA 0.537 56.812 56.287 -0.021 0.000 1.064 104 K CB -0.086 32.400 32.500 -0.023 0.000 0.833 104 K HN 0.450 nan 8.250 nan 0.000 0.521 105 D N 1.113 121.496 120.400 -0.028 0.000 2.751 105 D HA -0.126 4.519 4.640 0.008 0.000 0.233 105 D C -0.996 175.300 176.300 -0.006 0.000 1.149 105 D CA 0.970 54.959 54.000 -0.017 0.000 0.682 105 D CB -1.116 39.682 40.800 -0.003 0.000 1.068 105 D HN -0.006 nan 8.370 nan 0.000 0.429 106 S N -0.644 115.044 115.700 -0.019 0.000 2.572 106 S HA 0.217 4.692 4.470 0.008 0.000 0.274 106 S C 0.377 174.964 174.600 -0.022 0.000 1.150 106 S CA -0.837 57.364 58.200 0.002 0.000 0.944 106 S CB 1.974 65.192 63.200 0.029 0.000 1.071 106 S HN -0.088 nan 8.310 nan 0.000 0.479 107 D N 1.504 121.901 120.400 -0.004 0.000 2.277 107 D HA 0.046 4.691 4.640 0.008 0.000 0.208 107 D C -0.302 175.997 176.300 -0.001 0.000 0.962 107 D CA 1.032 55.023 54.000 -0.015 0.000 0.865 107 D CB 0.163 40.964 40.800 0.002 0.000 0.939 107 D HN 0.440 nan 8.370 nan 0.000 0.510 108 D N -0.167 120.260 120.400 0.045 0.000 2.389 108 D HA 0.250 4.895 4.640 0.008 0.000 0.256 108 D C -1.028 175.335 176.300 0.106 0.000 1.239 108 D CA -0.263 53.788 54.000 0.085 0.000 0.925 108 D CB 1.950 42.827 40.800 0.128 0.000 1.145 108 D HN -0.294 nan 8.370 nan 0.000 0.542 109 V N 3.368 123.294 119.914 0.021 0.000 2.547 109 V HA 0.492 4.617 4.120 0.008 0.000 0.299 109 V C -1.994 174.103 176.094 0.005 0.000 1.040 109 V CA -2.034 60.247 62.300 -0.031 0.000 0.913 109 V CB 1.660 33.494 31.823 0.018 0.000 0.992 109 V HN 0.395 nan 8.190 nan 0.000 0.449 110 P HA 0.201 nan 4.420 nan 0.000 0.260 110 P C -0.607 176.762 177.300 0.115 0.000 1.185 110 P CA 0.500 63.617 63.100 0.028 0.000 0.763 110 P CB 0.194 31.882 31.700 -0.021 0.000 0.776 111 M N 2.880 122.545 119.600 0.109 0.000 2.414 111 M HA 0.360 4.845 4.480 0.008 0.000 0.287 111 M C -1.912 174.455 176.300 0.111 0.000 1.181 111 M CA -0.756 54.626 55.300 0.137 0.000 0.933 111 M CB 2.097 34.774 32.600 0.128 0.000 1.732 111 M HN -0.093 nan 8.290 nan 0.000 0.486 112 V N 3.914 123.885 119.914 0.095 0.000 2.604 112 V HA 0.525 4.650 4.120 0.008 0.000 0.305 112 V C -1.012 175.161 176.094 0.132 0.000 1.043 112 V CA -0.858 61.493 62.300 0.085 0.000 0.888 112 V CB 1.950 33.770 31.823 -0.005 0.000 0.995 112 V HN 0.751 nan 8.190 nan 0.000 0.429 113 L N 5.813 127.169 121.223 0.223 0.000 2.265 113 L HA 0.591 4.936 4.340 0.008 0.000 0.288 113 L C -0.427 176.603 176.870 0.267 0.000 1.058 113 L CA 0.358 55.404 54.840 0.344 0.000 0.809 113 L CB 1.303 43.672 42.059 0.515 0.000 1.179 113 L HN 0.466 nan 8.230 nan 0.000 0.429 114 V N 5.024 125.022 119.914 0.141 0.000 2.378 114 V HA 0.561 4.685 4.120 0.008 0.000 0.288 114 V C 0.631 176.516 176.094 -0.348 0.000 1.016 114 V CA -0.488 61.742 62.300 -0.117 0.000 0.840 114 V CB 1.286 33.003 31.823 -0.177 0.000 0.994 114 V HN 0.899 nan 8.190 nan 0.000 0.431 115 G N 3.233 111.738 108.800 -0.492 0.000 2.393 115 G HA2 0.368 4.332 3.960 0.008 0.000 0.311 115 G HA3 0.368 4.332 3.960 0.008 0.000 0.311 115 G C -0.303 174.284 174.900 -0.523 0.000 1.067 115 G CA -0.270 44.271 45.100 -0.932 0.000 1.000 115 G HN 0.607 nan 8.290 nan 0.000 0.422 116 N N 1.248 119.669 118.700 -0.464 0.000 2.458 116 N HA 0.301 5.046 4.740 0.008 0.000 0.271 116 N C 0.674 176.084 175.510 -0.167 0.000 1.210 116 N CA -0.565 52.337 53.050 -0.246 0.000 0.978 116 N CB 0.575 38.959 38.487 -0.172 0.000 1.206 116 N HN 0.515 nan 8.380 nan 0.000 0.536 117 K N -0.507 119.822 120.400 -0.117 0.000 3.192 117 K HA -0.180 4.145 4.320 0.008 0.000 0.278 117 K C 0.769 177.317 176.600 -0.086 0.000 1.164 117 K CA 0.799 57.036 56.287 -0.084 0.000 0.816 117 K CB -2.679 29.799 32.500 -0.037 0.000 1.256 117 K HN 0.699 nan 8.250 nan 0.000 0.497 118 C N -0.470 118.766 119.300 -0.107 0.000 2.485 118 C HA -0.030 4.435 4.460 0.008 0.000 0.283 118 C C 2.002 176.945 174.990 -0.078 0.000 1.478 118 C CA 0.595 59.561 59.018 -0.087 0.000 1.741 118 C CB -0.625 27.055 27.740 -0.101 0.000 1.675 118 C HN 0.573 nan 8.230 nan 0.000 0.573 119 D N 1.168 121.512 120.400 -0.094 0.000 2.277 119 D HA -0.027 4.617 4.640 0.008 0.000 0.208 119 D C 0.733 176.993 176.300 -0.066 0.000 0.962 119 D CA 0.304 54.249 54.000 -0.092 0.000 0.865 119 D CB -0.265 40.456 40.800 -0.133 0.000 0.939 119 D HN 0.544 nan 8.370 nan 0.000 0.510 120 L N 0.893 122.084 121.223 -0.053 0.000 2.380 120 L HA 0.252 4.597 4.340 0.008 0.000 0.273 120 L C 1.651 178.508 176.870 -0.021 0.000 1.138 120 L CA -0.418 54.404 54.840 -0.030 0.000 0.832 120 L CB 1.381 43.432 42.059 -0.015 0.000 1.124 120 L HN -0.057 nan 8.230 nan 0.000 0.454 121 A N 3.105 125.916 122.820 -0.015 0.000 2.016 121 A HA 0.125 4.450 4.320 0.008 0.000 0.217 121 A C 1.469 179.049 177.584 -0.006 0.000 1.162 121 A CA 0.949 52.979 52.037 -0.012 0.000 0.662 121 A CB -0.161 18.832 19.000 -0.011 0.000 0.812 121 A HN 0.755 nan 8.150 nan 0.000 0.450 122 A N 1.209 124.029 122.820 -0.000 0.000 3.091 122 A HA 0.409 4.734 4.320 0.008 0.000 0.264 122 A C 0.299 177.888 177.584 0.009 0.000 1.673 122 A CA -0.618 51.422 52.037 0.005 0.000 1.362 122 A CB -0.627 18.380 19.000 0.010 0.000 1.137 122 A HN 0.504 nan 8.150 nan 0.000 0.617 123 R N 0.482 120.984 120.500 0.004 0.000 2.491 123 R HA 0.284 4.629 4.340 0.008 0.000 0.283 123 R C 0.972 177.274 176.300 0.003 0.000 1.072 123 R CA 0.653 56.757 56.100 0.006 0.000 1.048 123 R CB 0.378 30.677 30.300 -0.001 0.000 0.983 123 R HN 0.569 nan 8.270 nan 0.000 0.450 124 T N -2.687 111.871 114.554 0.007 0.000 2.975 124 T HA 0.142 4.497 4.350 0.008 0.000 0.257 124 T C 0.399 175.073 174.700 -0.043 0.000 1.003 124 T CA -0.242 61.855 62.100 -0.005 0.000 0.932 124 T CB 0.543 69.421 68.868 0.016 0.000 1.087 124 T HN 0.215 nan 8.240 nan 0.000 0.512 125 V N 2.736 122.611 119.914 -0.066 0.000 2.334 125 V HA 0.477 4.602 4.120 0.008 0.000 0.281 125 V C -0.461 175.541 176.094 -0.153 0.000 1.016 125 V CA -0.991 61.186 62.300 -0.205 0.000 0.832 125 V CB 1.171 32.775 31.823 -0.365 0.000 0.999 125 V HN 0.210 nan 8.190 nan 0.000 0.439 126 E N 2.517 122.620 120.200 -0.160 0.000 2.384 126 E HA 0.164 4.519 4.350 0.008 0.000 0.266 126 E C 1.349 177.876 176.600 -0.122 0.000 1.012 126 E CA 0.159 56.497 56.400 -0.104 0.000 0.901 126 E CB 1.156 30.805 29.700 -0.085 0.000 0.967 126 E HN 0.667 nan 8.360 nan 0.000 0.435 127 S N 3.240 118.922 115.700 -0.030 0.000 2.380 127 S HA -0.295 4.179 4.470 0.008 0.000 0.229 127 S C 1.769 176.321 174.600 -0.080 0.000 1.043 127 S CA 1.794 60.010 58.200 0.026 0.000 1.038 127 S CB -0.126 63.147 63.200 0.122 0.000 0.872 127 S HN 0.493 nan 8.310 nan 0.000 0.456 128 R N 1.039 121.500 120.500 -0.064 0.000 2.120 128 R HA -0.087 4.257 4.340 0.008 0.000 0.234 128 R C 2.469 178.702 176.300 -0.111 0.000 1.123 128 R CA 1.330 57.389 56.100 -0.068 0.000 0.975 128 R CB -0.187 30.087 30.300 -0.042 0.000 0.866 128 R HN 0.506 nan 8.270 nan 0.000 0.446 129 Q N -0.706 119.005 119.800 -0.149 0.000 1.993 129 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 129 Q C 2.185 178.102 176.000 -0.137 0.000 0.984 129 Q CA 1.766 57.487 55.803 -0.136 0.000 0.837 129 Q CB -0.204 28.397 28.738 -0.227 0.000 0.902 129 Q HN 0.452 nan 8.270 nan 0.000 0.423 130 A N 0.572 123.180 122.820 -0.354 0.000 1.933 130 A HA -0.265 4.060 4.320 0.008 0.000 0.218 130 A C 2.007 179.271 177.584 -0.534 0.000 1.175 130 A CA 1.722 53.503 52.037 -0.426 0.000 0.628 130 A CB -0.527 18.044 19.000 -0.715 0.000 0.814 130 A HN 0.274 nan 8.150 nan 0.000 0.444 131 Q N 0.225 119.727 119.800 -0.496 0.000 2.084 131 Q HA -0.170 4.175 4.340 0.008 0.000 0.202 131 Q C 1.281 177.216 176.000 -0.108 0.000 0.978 131 Q CA 2.113 57.783 55.803 -0.221 0.000 0.844 131 Q CB -0.330 28.374 28.738 -0.056 0.000 0.898 131 Q HN 0.619 nan 8.270 nan 0.000 0.426 132 D N -0.472 119.864 120.400 -0.107 0.000 2.117 132 D HA -0.139 4.506 4.640 0.008 0.000 0.197 132 D C 1.714 177.939 176.300 -0.125 0.000 0.987 132 D CA 0.784 54.735 54.000 -0.082 0.000 0.829 132 D CB -0.258 40.502 40.800 -0.068 0.000 0.961 132 D HN 0.242 nan 8.370 nan 0.000 0.460 133 L N 0.912 122.029 121.223 -0.176 0.000 1.994 133 L HA -0.119 4.225 4.340 0.008 0.000 0.208 133 L C 2.149 178.782 176.870 -0.395 0.000 1.071 133 L CA 1.859 56.482 54.840 -0.362 0.000 0.745 133 L CB -0.823 41.013 42.059 -0.373 0.000 0.892 133 L HN 0.004 nan 8.230 nan 0.000 0.431 134 A N -0.673 122.048 122.820 -0.164 0.000 1.917 134 A HA -0.286 4.038 4.320 0.008 0.000 0.219 134 A C 2.549 180.170 177.584 0.062 0.000 1.182 134 A CA 2.068 54.123 52.037 0.030 0.000 0.633 134 A CB -0.713 18.374 19.000 0.146 0.000 0.819 134 A HN 0.475 nan 8.150 nan 0.000 0.448 135 R N -0.154 120.356 120.500 0.017 0.000 2.115 135 R HA -0.110 4.235 4.340 0.008 0.000 0.230 135 R C 2.576 178.902 176.300 0.044 0.000 1.111 135 R CA 1.646 57.771 56.100 0.040 0.000 0.976 135 R CB -0.261 30.052 30.300 0.021 0.000 0.870 135 R HN 0.707 nan 8.270 nan 0.000 0.445 136 S N -0.599 115.096 115.700 -0.008 0.000 2.428 136 S HA -0.110 4.365 4.470 0.008 0.000 0.230 136 S C 1.637 176.349 174.600 0.187 0.000 1.014 136 S CA 0.616 58.833 58.200 0.028 0.000 0.957 136 S CB -0.258 62.908 63.200 -0.057 0.000 0.784 136 S HN 0.311 nan 8.310 nan 0.000 0.499 137 Y N 1.906 122.232 120.300 0.043 0.000 2.457 137 Y HA 0.311 4.864 4.550 0.005 0.000 0.292 137 Y C 2.145 178.076 175.900 0.053 0.000 1.125 137 Y CA -0.477 57.652 58.100 0.048 0.000 1.254 137 Y CB -0.997 37.498 38.460 0.059 0.000 1.012 137 Y HN 0.472 nan 8.280 nan 0.000 0.555 138 G N 1.223 110.152 108.800 0.216 0.000 2.182 138 G HA2 -0.245 3.719 3.960 0.008 0.000 0.248 138 G HA3 -0.245 3.719 3.960 0.008 0.000 0.248 138 G C 0.101 175.090 174.900 0.148 0.000 1.042 138 G CA 0.418 45.605 45.100 0.146 0.000 0.775 138 G HN 0.470 nan 8.290 nan 0.000 0.501 139 I N -3.242 117.436 120.570 0.180 0.000 3.042 139 I HA 0.839 5.013 4.170 0.008 0.000 0.310 139 I C -2.367 173.851 176.117 0.168 0.000 1.117 139 I CA -3.278 58.123 61.300 0.168 0.000 1.003 139 I CB 2.288 40.404 38.000 0.193 0.000 1.228 139 I HN -0.087 nan 8.210 nan 0.000 0.443 140 P HA 0.096 nan 4.420 nan 0.000 0.275 140 P C -1.678 175.747 177.300 0.208 0.000 1.228 140 P CA 0.296 63.480 63.100 0.141 0.000 0.786 140 P CB 0.508 32.258 31.700 0.083 0.000 0.927 141 Y N 2.858 123.200 120.300 0.070 0.000 2.331 141 Y HA 0.567 5.121 4.550 0.007 0.000 0.338 141 Y C -0.698 175.222 175.900 0.033 0.000 0.992 141 Y CA -1.033 57.113 58.100 0.077 0.000 1.121 141 Y CB 0.786 39.304 38.460 0.097 0.000 1.184 141 Y HN 0.200 nan 8.280 nan 0.000 0.469 142 I N 6.300 126.530 120.570 -0.567 0.000 2.478 142 I HA 0.270 4.444 4.170 0.008 0.000 0.287 142 I C -0.779 174.916 176.117 -0.703 0.000 1.042 142 I CA -0.763 60.215 61.300 -0.537 0.000 1.067 142 I CB 1.874 39.715 38.000 -0.265 0.000 1.233 142 I HN 0.552 nan 8.210 nan 0.000 0.431 143 E N 4.649 124.469 120.200 -0.632 0.000 2.283 143 E HA 0.417 4.772 4.350 0.008 0.000 0.278 143 E C -0.400 176.035 176.600 -0.274 0.000 1.027 143 E CA -0.310 55.830 56.400 -0.432 0.000 0.843 143 E CB 1.714 31.242 29.700 -0.287 0.000 1.062 143 E HN 0.634 nan 8.360 nan 0.000 0.401 144 T N -0.996 113.413 114.554 -0.242 0.000 2.901 144 T HA 0.519 4.874 4.350 0.008 0.000 0.293 144 T C -0.493 174.112 174.700 -0.158 0.000 1.084 144 T CA -0.952 61.038 62.100 -0.183 0.000 1.008 144 T CB 1.848 70.611 68.868 -0.175 0.000 1.170 144 T HN 0.227 nan 8.240 nan 0.000 0.509 145 S N -0.145 115.472 115.700 -0.139 0.000 2.779 145 S HA 0.585 5.060 4.470 0.008 0.000 0.293 145 S C 1.151 175.665 174.600 -0.144 0.000 1.150 145 S CA -0.184 57.926 58.200 -0.150 0.000 1.057 145 S CB 0.655 63.756 63.200 -0.166 0.000 1.021 145 S HN 1.167 nan 8.310 nan 0.000 0.485 146 A N 4.867 127.624 122.820 -0.105 0.000 2.070 146 A HA -0.043 4.282 4.320 0.008 0.000 0.220 146 A C 1.976 179.445 177.584 -0.191 0.000 1.159 146 A CA 1.706 53.722 52.037 -0.035 0.000 0.656 146 A CB -0.397 18.678 19.000 0.125 0.000 0.800 146 A HN 0.828 nan 8.150 nan 0.000 0.453 147 K N -0.419 119.632 120.400 -0.582 0.000 2.007 147 K HA -0.124 4.200 4.320 0.008 0.000 0.206 147 K C 1.992 178.301 176.600 -0.486 0.000 1.047 147 K CA 1.912 57.528 56.287 -1.117 0.000 0.937 147 K CB -0.222 31.648 32.500 -1.051 0.000 0.718 147 K HN 0.556 nan 8.250 nan 0.000 0.438 148 T N -2.688 111.685 114.554 -0.302 0.000 3.060 148 T HA 0.149 4.504 4.350 0.008 0.000 0.249 148 T C 0.873 175.500 174.700 -0.123 0.000 1.079 148 T CA 0.272 62.266 62.100 -0.178 0.000 1.013 148 T CB 0.113 68.893 68.868 -0.147 0.000 0.975 148 T HN 0.446 nan 8.240 nan 0.000 0.518 149 R N 0.081 120.507 120.500 -0.123 0.000 3.892 149 R HA -0.165 4.180 4.340 0.008 0.000 0.441 149 R C 0.080 176.325 176.300 -0.091 0.000 1.052 149 R CA 0.761 56.808 56.100 -0.088 0.000 1.190 149 R CB -1.830 28.430 30.300 -0.066 0.000 1.808 149 R HN 0.684 nan 8.270 nan 0.000 0.538 150 Q N 0.199 119.938 119.800 -0.102 0.000 2.263 150 Q HA 0.150 4.494 4.340 0.008 0.000 0.289 150 Q C 1.101 177.035 176.000 -0.109 0.000 1.061 150 Q CA 1.680 57.424 55.803 -0.099 0.000 0.927 150 Q CB 0.402 29.079 28.738 -0.100 0.000 1.154 150 Q HN 0.494 nan 8.270 nan 0.000 0.378 151 G N 2.648 111.383 108.800 -0.108 0.000 2.189 151 G HA2 -0.300 3.665 3.960 0.008 0.000 0.267 151 G HA3 -0.300 3.665 3.960 0.008 0.000 0.267 151 G C 0.624 175.454 174.900 -0.116 0.000 0.975 151 G CA 0.429 45.455 45.100 -0.123 0.000 0.644 151 G HN 0.553 nan 8.290 nan 0.000 0.537 152 V N 0.327 120.187 119.914 -0.090 0.000 2.283 152 V HA -0.107 4.017 4.120 0.008 0.000 0.243 152 V C 2.553 178.646 176.094 -0.002 0.000 1.039 152 V CA 2.658 64.945 62.300 -0.022 0.000 1.016 152 V CB -0.458 31.357 31.823 -0.012 0.000 0.650 152 V HN 0.575 nan 8.190 nan 0.000 0.449 153 E N -0.256 119.836 120.200 -0.180 0.000 2.106 153 E HA -0.236 4.119 4.350 0.008 0.000 0.192 153 E C 1.983 178.300 176.600 -0.471 0.000 0.984 153 E CA 1.198 57.301 56.400 -0.495 0.000 0.806 153 E CB -0.210 29.098 29.700 -0.654 0.000 0.750 153 E HN 0.530 nan 8.360 nan 0.000 0.458 154 D N 0.760 121.018 120.400 -0.237 0.000 2.106 154 D HA -0.173 4.472 4.640 0.008 0.000 0.191 154 D C 1.911 178.160 176.300 -0.085 0.000 0.997 154 D CA 1.623 55.548 54.000 -0.125 0.000 0.834 154 D CB -0.118 40.619 40.800 -0.105 0.000 0.956 154 D HN 0.137 nan 8.370 nan 0.000 0.448 155 A N -0.501 122.247 122.820 -0.119 0.000 1.858 155 A HA -0.144 4.181 4.320 0.008 0.000 0.216 155 A C 2.312 179.789 177.584 -0.180 0.000 1.190 155 A CA 1.266 53.195 52.037 -0.180 0.000 0.617 155 A CB -1.168 17.661 19.000 -0.284 0.000 0.827 155 A HN 0.277 nan 8.150 nan 0.000 0.443 156 F N -1.535 118.361 119.950 -0.090 0.000 2.134 156 F HA -0.162 4.371 4.527 0.009 0.000 0.299 156 F C 2.323 178.199 175.800 0.126 0.000 1.097 156 F CA 1.467 59.461 58.000 -0.011 0.000 1.264 156 F CB -0.539 38.446 39.000 -0.025 0.000 1.001 156 F HN 0.259 nan 8.300 nan 0.000 0.479 157 Y N -0.142 120.215 120.300 0.095 0.000 2.314 157 Y HA -0.104 4.450 4.550 0.007 0.000 0.293 157 Y C 2.656 178.533 175.900 -0.038 0.000 1.129 157 Y CA 0.924 59.027 58.100 0.004 0.000 1.201 157 Y CB -1.794 36.667 38.460 0.001 0.000 0.999 157 Y HN 0.007 nan 8.280 nan 0.000 0.541 158 T N 0.895 115.531 114.554 0.136 0.000 2.788 158 T HA -0.170 4.185 4.350 0.008 0.000 0.268 158 T C 2.077 176.787 174.700 0.017 0.000 1.044 158 T CA 1.284 63.414 62.100 0.050 0.000 1.139 158 T CB -0.584 68.293 68.868 0.015 0.000 0.867 158 T HN 0.158 nan 8.240 nan 0.000 0.454 159 L N 1.231 122.457 121.223 0.004 0.000 2.056 159 L HA 0.021 4.366 4.340 0.008 0.000 0.207 159 L C 2.402 179.237 176.870 -0.058 0.000 1.078 159 L CA 1.398 56.225 54.840 -0.021 0.000 0.749 159 L CB -0.715 41.316 42.059 -0.047 0.000 0.901 159 L HN 0.063 nan 8.230 nan 0.000 0.433 160 V N 0.088 119.937 119.914 -0.108 0.000 2.407 160 V HA -0.265 3.860 4.120 0.008 0.000 0.248 160 V C 2.706 178.625 176.094 -0.292 0.000 1.055 160 V CA 1.956 64.041 62.300 -0.359 0.000 1.049 160 V CB -0.716 30.820 31.823 -0.479 0.000 0.662 160 V HN 0.466 nan 8.190 nan 0.000 0.455 161 R N -0.504 119.917 120.500 -0.132 0.000 2.148 161 R HA -0.070 4.274 4.340 0.008 0.000 0.223 161 R C 2.248 178.544 176.300 -0.007 0.000 1.088 161 R CA 0.788 56.850 56.100 -0.063 0.000 0.985 161 R CB -0.215 30.071 30.300 -0.023 0.000 0.880 161 R HN 0.517 nan 8.270 nan 0.000 0.451 162 E N 1.079 121.282 120.200 0.005 0.000 2.077 162 E HA -0.148 4.207 4.350 0.008 0.000 0.193 162 E C 2.067 178.717 176.600 0.084 0.000 0.989 162 E CA 1.050 57.481 56.400 0.050 0.000 0.800 162 E CB -0.128 29.602 29.700 0.050 0.000 0.746 162 E HN 0.352 nan 8.360 nan 0.000 0.452 163 I N 0.795 121.395 120.570 0.050 0.000 2.286 163 I HA -0.246 3.929 4.170 0.008 0.000 0.248 163 I C 2.501 178.723 176.117 0.175 0.000 1.115 163 I CA 0.960 62.328 61.300 0.114 0.000 1.392 163 I CB -0.182 37.892 38.000 0.124 0.000 1.065 163 I HN -0.020 nan 8.210 nan 0.000 0.418 164 R N 0.831 121.400 120.500 0.115 0.000 2.148 164 R HA -0.154 4.191 4.340 0.008 0.000 0.227 164 R C 1.692 178.056 176.300 0.107 0.000 1.103 164 R CA 1.139 57.318 56.100 0.130 0.000 0.983 164 R CB -0.195 30.150 30.300 0.076 0.000 0.874 164 R HN 0.602 nan 8.270 nan 0.000 0.451 165 Q N -0.507 119.354 119.800 0.100 0.000 2.220 165 Q HA 0.101 4.445 4.340 0.008 0.000 0.205 165 Q C 0.488 176.542 176.000 0.090 0.000 0.865 165 Q CA -0.105 55.745 55.803 0.080 0.000 0.960 165 Q CB 0.234 29.008 28.738 0.060 0.000 1.097 165 Q HN 0.326 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.102 119.070 0.054 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496