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 1ko4_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LXGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKXA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAXQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARXXXXXXXQ XLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.807 174.700 0.179 0.000 1.109 3 T CA 0.000 62.243 62.100 0.238 0.000 1.349 3 T CB 0.000 69.084 68.868 0.359 0.000 0.612 4 T N 3.570 118.217 114.554 0.155 0.000 2.937 4 T HA 0.213 4.557 4.350 -0.009 0.000 0.316 4 T C 0.356 174.923 174.700 -0.222 0.000 1.079 4 T CA 0.173 62.227 62.100 -0.076 0.000 1.131 4 T CB 0.293 69.066 68.868 -0.158 0.000 1.000 4 T HN 0.249 nan 8.240 nan 0.000 0.549 5 N N 0.634 119.134 118.700 -0.333 0.000 2.569 5 N HA 0.196 4.931 4.740 -0.009 0.000 0.254 5 N C 0.270 175.577 175.510 -0.338 0.000 1.004 5 N CA -0.489 52.364 53.050 -0.329 0.000 0.904 5 N CB 0.481 38.695 38.487 -0.455 0.000 1.165 5 N HN 0.537 nan 8.380 nan 0.000 0.513 6 H N 0.722 119.720 119.070 -0.119 0.000 2.543 6 H HA -0.007 4.543 4.556 -0.010 0.000 0.286 6 H C 0.392 175.702 175.328 -0.030 0.000 1.037 6 H CA 1.136 57.143 56.048 -0.069 0.000 1.250 6 H CB 0.544 30.279 29.762 -0.044 0.000 1.373 6 H HN 0.556 nan 8.280 nan 0.000 0.580 7 D N -0.560 119.844 120.400 0.006 0.000 2.323 7 D HA -0.018 4.617 4.640 -0.009 0.000 0.209 7 D C 0.333 176.751 176.300 0.198 0.000 0.973 7 D CA 0.541 54.581 54.000 0.066 0.000 0.874 7 D CB 0.177 40.986 40.800 0.015 0.000 0.930 7 D HN 0.572 nan 8.370 nan 0.000 0.521 8 H N -1.159 117.899 119.070 -0.020 0.000 2.544 8 H HA 0.479 5.029 4.556 -0.009 0.000 0.342 8 H C -0.542 174.758 175.328 -0.045 0.000 1.185 8 H CA -0.580 55.448 56.048 -0.032 0.000 1.264 8 H CB 1.692 31.398 29.762 -0.094 0.000 1.607 8 H HN -0.048 nan 8.280 nan 0.000 0.550 9 H N 0.177 119.225 119.070 -0.037 0.000 3.046 9 H HA 0.381 4.932 4.556 -0.009 0.000 0.363 9 H C -1.484 173.645 175.328 -0.331 0.000 1.203 9 H CA -0.583 55.329 56.048 -0.227 0.000 1.169 9 H CB 1.291 30.890 29.762 -0.272 0.000 1.851 9 H HN 0.400 nan 8.280 nan 0.000 0.546 10 I N 4.338 124.683 120.570 -0.375 0.000 2.436 10 I HA 0.225 4.389 4.170 -0.009 0.000 0.289 10 I C -1.179 174.730 176.117 -0.348 0.000 1.010 10 I CA -0.522 60.617 61.300 -0.269 0.000 1.098 10 I CB 1.289 39.134 38.000 -0.258 0.000 1.266 10 I HN 0.496 nan 8.210 nan 0.000 0.434 11 Y N 5.203 125.525 120.300 0.037 0.000 2.334 11 Y HA 0.507 5.054 4.550 -0.006 0.000 0.336 11 Y C -0.161 175.700 175.900 -0.066 0.000 0.960 11 Y CA -1.000 57.095 58.100 -0.009 0.000 1.164 11 Y CB 1.722 40.188 38.460 0.010 0.000 1.155 11 Y HN 0.171 nan 8.280 nan 0.000 0.478 12 V N 5.709 125.598 119.914 -0.042 0.000 2.350 12 V HA 0.262 4.377 4.120 -0.009 0.000 0.276 12 V C 0.227 176.393 176.094 0.119 0.000 1.028 12 V CA -0.701 61.577 62.300 -0.036 0.000 0.860 12 V CB 0.534 32.218 31.823 -0.232 0.000 0.990 12 V HN 0.654 nan 8.190 nan 0.000 0.453 16 V N -0.951 118.938 119.914 -0.042 0.000 2.834 16 V HA 0.744 4.859 4.120 -0.009 0.000 0.301 16 V C 1.101 177.178 176.094 -0.028 0.000 1.066 16 V CA 0.074 62.316 62.300 -0.098 0.000 1.052 16 V CB 1.323 32.954 31.823 -0.319 0.000 1.021 16 V HN 1.422 nan 8.190 nan 0.000 0.480 17 S N 2.858 118.559 115.700 0.002 0.000 2.563 17 S HA 0.403 4.867 4.470 -0.009 0.000 0.294 17 S C 1.395 176.003 174.600 0.012 0.000 1.279 17 S CA 0.994 59.207 58.200 0.022 0.000 1.069 17 S CB -0.495 62.722 63.200 0.030 0.000 0.828 17 S HN 2.722 nan 8.310 nan 0.000 0.497 18 G N 2.731 111.541 108.800 0.016 0.000 2.194 18 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.236 18 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.236 18 G C 0.760 175.662 174.900 0.004 0.000 0.987 18 G CA 0.654 45.758 45.100 0.007 0.000 0.635 18 G HN 1.538 nan 8.290 nan 0.000 0.520 19 S N 0.088 115.793 115.700 0.007 0.000 2.593 19 S HA 0.433 4.898 4.470 -0.009 0.000 0.217 19 S C 2.086 176.689 174.600 0.004 0.000 0.966 19 S CA 1.286 59.489 58.200 0.005 0.000 0.914 19 S CB 0.307 63.510 63.200 0.005 0.000 0.776 19 S HN 2.347 nan 8.310 nan 0.000 0.523 20 G N 1.714 110.520 108.800 0.010 0.000 2.157 20 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.248 20 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.248 20 G C 0.789 175.695 174.900 0.010 0.000 0.979 20 G CA 0.417 45.522 45.100 0.007 0.000 0.650 20 G HN 0.505 nan 8.290 nan 0.000 0.529 21 K N 0.384 120.800 120.400 0.026 0.000 2.023 21 K HA -0.245 4.070 4.320 -0.009 0.000 0.227 21 K C 2.651 179.268 176.600 0.029 0.000 1.054 21 K CA 2.222 58.531 56.287 0.036 0.000 0.977 21 K CB -0.579 31.961 32.500 0.066 0.000 0.733 21 K HN 0.359 nan 8.250 nan 0.000 0.451 22 S N 0.223 115.961 115.700 0.063 0.000 2.370 22 S HA -0.180 4.285 4.470 -0.009 0.000 0.226 22 S C 2.062 176.677 174.600 0.026 0.000 1.033 22 S CA 1.359 59.626 58.200 0.111 0.000 1.011 22 S CB -0.281 63.009 63.200 0.149 0.000 0.852 22 S HN 0.510 nan 8.310 nan 0.000 0.457 23 A N 0.555 123.380 122.820 0.009 0.000 1.968 23 A HA 0.047 4.362 4.320 -0.009 0.000 0.217 23 A C 2.268 179.807 177.584 -0.075 0.000 1.169 23 A CA 1.001 53.025 52.037 -0.021 0.000 0.638 23 A CB -0.527 18.470 19.000 -0.006 0.000 0.812 23 A HN 0.349 nan 8.150 nan 0.000 0.446 24 V N -0.254 119.613 119.914 -0.079 0.000 2.283 24 V HA -0.173 3.942 4.120 -0.009 0.000 0.243 24 V C 3.062 179.041 176.094 -0.191 0.000 1.039 24 V CA 1.718 63.955 62.300 -0.105 0.000 1.016 24 V CB -1.155 30.624 31.823 -0.074 0.000 0.650 24 V HN 0.575 nan 8.190 nan 0.000 0.449 25 A N -0.213 122.452 122.820 -0.259 0.000 1.948 25 A HA -0.253 4.061 4.320 -0.009 0.000 0.220 25 A C 2.469 179.602 177.584 -0.753 0.000 1.177 25 A CA 2.527 54.265 52.037 -0.497 0.000 0.636 25 A CB -0.728 17.916 19.000 -0.592 0.000 0.815 25 A HN 0.523 nan 8.150 nan 0.000 0.449 26 S N -0.818 114.482 115.700 -0.668 0.000 2.355 26 S HA -0.126 4.339 4.470 -0.009 0.000 0.222 26 S C 1.996 176.462 174.600 -0.223 0.000 1.031 26 S CA 1.457 59.372 58.200 -0.474 0.000 0.993 26 S CB -0.274 62.838 63.200 -0.146 0.000 0.859 26 S HN 0.673 nan 8.310 nan 0.000 0.453 27 E N 1.390 121.489 120.200 -0.169 0.000 2.051 27 E HA -0.088 4.256 4.350 -0.009 0.000 0.192 27 E C 1.959 178.515 176.600 -0.073 0.000 0.991 27 E CA 1.077 57.422 56.400 -0.091 0.000 0.799 27 E CB -0.491 29.161 29.700 -0.080 0.000 0.748 27 E HN 0.253 nan 8.360 nan 0.000 0.449 28 V N 0.889 120.725 119.914 -0.130 0.000 2.287 28 V HA -0.284 3.830 4.120 -0.009 0.000 0.248 28 V C 2.379 178.401 176.094 -0.120 0.000 1.053 28 V CA 1.932 64.157 62.300 -0.125 0.000 1.027 28 V CB -1.072 30.659 31.823 -0.153 0.000 0.646 28 V HN 0.424 nan 8.190 nan 0.000 0.447 29 A N -0.615 122.109 122.820 -0.160 0.000 1.902 29 A HA -0.283 4.032 4.320 -0.009 0.000 0.217 29 A C 2.287 179.835 177.584 -0.059 0.000 1.181 29 A CA 2.026 54.005 52.037 -0.097 0.000 0.623 29 A CB -0.833 18.104 19.000 -0.106 0.000 0.818 29 A HN 0.735 nan 8.150 nan 0.000 0.443 30 H N -0.286 118.697 119.070 -0.145 0.000 2.307 30 H HA -0.067 4.482 4.556 -0.010 0.000 0.303 30 H C 1.975 177.145 175.328 -0.263 0.000 1.073 30 H CA 1.881 57.828 56.048 -0.168 0.000 1.338 30 H CB -0.346 29.346 29.762 -0.116 0.000 1.389 30 H HN 0.588 nan 8.280 nan 0.000 0.503 31 Q N 0.145 119.862 119.800 -0.139 0.000 2.197 31 Q HA -0.118 4.217 4.340 -0.009 0.000 0.207 31 Q C 2.138 177.992 176.000 -0.244 0.000 0.984 31 Q CA 1.341 57.024 55.803 -0.201 0.000 0.869 31 Q CB 0.110 28.812 28.738 -0.061 0.000 0.906 31 Q HN 0.476 nan 8.270 nan 0.000 0.426 32 L N -0.873 120.242 121.223 -0.180 0.000 2.667 32 L HA 0.118 4.453 4.340 -0.009 0.000 0.232 32 L C -0.431 176.459 176.870 0.033 0.000 1.138 32 L CA -0.152 54.655 54.840 -0.054 0.000 0.921 32 L CB -0.029 42.008 42.059 -0.036 0.000 1.180 32 L HN 0.296 nan 8.230 nan 0.000 0.487 33 H N -1.143 117.869 119.070 -0.097 0.000 2.822 33 H HA -0.191 4.361 4.556 -0.008 0.000 0.295 33 H C 0.712 176.019 175.328 -0.035 0.000 1.151 33 H CA 0.406 56.409 56.048 -0.075 0.000 1.151 33 H CB -1.449 28.267 29.762 -0.076 0.000 1.343 33 H HN 0.503 nan 8.280 nan 0.000 0.382 34 A N 0.134 122.979 122.820 0.041 0.000 2.271 34 A HA 0.806 5.120 4.320 -0.009 0.000 0.288 34 A C 0.786 178.414 177.584 0.074 0.000 1.094 34 A CA -0.073 51.994 52.037 0.049 0.000 0.828 34 A CB 0.653 19.677 19.000 0.040 0.000 1.091 34 A HN 0.652 nan 8.150 nan 0.000 0.493 35 A N -0.104 122.762 122.820 0.077 0.000 2.316 35 A HA 0.652 4.966 4.320 -0.009 0.000 0.284 35 A C -0.844 176.861 177.584 0.203 0.000 1.115 35 A CA -0.164 51.935 52.037 0.104 0.000 0.812 35 A CB 0.200 19.227 19.000 0.045 0.000 1.064 35 A HN 1.462 nan 8.150 nan 0.000 0.489 36 F N 1.851 121.810 119.950 0.015 0.000 2.585 36 F HA 0.593 5.117 4.527 -0.006 0.000 0.319 36 F C -1.598 174.213 175.800 0.017 0.000 1.165 36 F CA -1.375 56.635 58.000 0.016 0.000 0.949 36 F CB 1.555 40.571 39.000 0.026 0.000 1.218 36 F HN 0.460 nan 8.300 nan 0.000 0.453 37 L N 6.507 127.532 121.223 -0.329 0.000 2.372 37 L HA 0.401 4.735 4.340 -0.009 0.000 0.273 37 L C -1.015 175.521 176.870 -0.556 0.000 0.989 37 L CA -0.474 54.084 54.840 -0.470 0.000 0.841 37 L CB 0.825 42.777 42.059 -0.179 0.000 1.225 37 L HN 0.578 nan 8.230 nan 0.000 0.414 38 D N 3.379 123.276 120.400 -0.839 0.000 2.344 38 D HA 0.131 4.765 4.640 -0.009 0.000 0.253 38 D C 1.227 177.167 176.300 -0.601 0.000 1.255 38 D CA 0.486 54.066 54.000 -0.700 0.000 0.894 38 D CB 1.955 42.123 40.800 -1.054 0.000 1.067 38 D HN 0.732 nan 8.370 nan 0.000 0.492 39 G N 3.898 112.531 108.800 -0.278 0.000 2.475 39 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.220 39 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.220 39 G C 1.224 176.155 174.900 0.050 0.000 1.125 39 G CA 0.339 45.363 45.100 -0.126 0.000 0.755 39 G HN 0.516 nan 8.290 nan 0.000 0.565 40 D N 0.579 120.944 120.400 -0.058 0.000 2.190 40 D HA -0.113 4.522 4.640 -0.009 0.000 0.200 40 D C 2.038 178.470 176.300 0.221 0.000 0.992 40 D CA 0.705 54.757 54.000 0.085 0.000 0.854 40 D CB -0.360 40.455 40.800 0.025 0.000 0.936 40 D HN 0.561 nan 8.370 nan 0.000 0.462 41 F N -0.065 119.944 119.950 0.098 0.000 2.699 41 F HA 0.058 4.580 4.527 -0.008 0.000 0.298 41 F C 1.964 177.810 175.800 0.077 0.000 1.154 41 F CA -0.185 57.852 58.000 0.062 0.000 1.457 41 F CB 0.144 39.147 39.000 0.005 0.000 1.106 41 F HN -0.109 nan 8.300 nan 0.000 0.585 42 L N -0.919 120.454 121.223 0.250 0.000 2.667 42 L HA 0.142 4.476 4.340 -0.009 0.000 0.232 42 L C 0.106 177.146 176.870 0.283 0.000 1.138 42 L CA -0.098 54.868 54.840 0.210 0.000 0.921 42 L CB -0.730 41.394 42.059 0.109 0.000 1.180 42 L HN 0.097 nan 8.230 nan 0.000 0.487 43 H N 1.245 120.479 119.070 0.273 0.000 2.972 43 H HA 0.038 4.588 4.556 -0.010 0.000 0.343 43 H C -1.971 173.391 175.328 0.056 0.000 1.054 43 H CA -0.972 55.100 56.048 0.040 0.000 1.412 43 H CB 0.326 29.932 29.762 -0.259 0.000 1.385 43 H HN -0.002 nan 8.280 nan 0.000 0.600 44 P HA 0.042 nan 4.420 nan 0.000 0.274 44 P C 0.511 177.849 177.300 0.063 0.000 1.237 44 P CA -0.443 62.724 63.100 0.112 0.000 0.793 44 P CB 0.895 32.653 31.700 0.097 0.000 0.977 45 R N 1.129 121.654 120.500 0.042 0.000 2.159 45 R HA -0.267 4.068 4.340 -0.009 0.000 0.249 45 R C 2.044 178.341 176.300 -0.005 0.000 1.136 45 R CA 1.962 58.071 56.100 0.016 0.000 0.951 45 R CB -0.640 29.667 30.300 0.012 0.000 0.876 45 R HN 0.501 nan 8.270 nan 0.000 0.440 46 R N 0.391 120.891 120.500 0.000 0.000 2.206 46 R HA -0.227 4.108 4.340 -0.009 0.000 0.240 46 R C 2.029 178.298 176.300 -0.051 0.000 1.117 46 R CA 2.467 58.559 56.100 -0.014 0.000 0.915 46 R CB -0.456 29.846 30.300 0.003 0.000 0.888 46 R HN 0.320 nan 8.270 nan 0.000 0.432 47 N N -0.055 118.597 118.700 -0.081 0.000 2.223 47 N HA -0.126 4.609 4.740 -0.009 0.000 0.185 47 N C 1.777 177.158 175.510 -0.215 0.000 1.016 47 N CA 1.212 54.145 53.050 -0.194 0.000 0.863 47 N CB -0.195 38.079 38.487 -0.356 0.000 0.983 47 N HN 0.284 nan 8.380 nan 0.000 0.429 48 I N 1.102 121.586 120.570 -0.143 0.000 2.353 48 I HA -0.143 4.021 4.170 -0.009 0.000 0.248 48 I C 2.076 178.145 176.117 -0.080 0.000 1.119 48 I CA 0.909 62.142 61.300 -0.111 0.000 1.417 48 I CB 0.000 37.974 38.000 -0.044 0.000 1.078 48 I HN 0.006 nan 8.210 nan 0.000 0.421 49 E N 0.799 120.963 120.200 -0.061 0.000 2.106 49 E HA -0.101 4.244 4.350 -0.009 0.000 0.192 49 E C 1.209 177.777 176.600 -0.054 0.000 0.984 49 E CA 0.584 56.956 56.400 -0.046 0.000 0.806 49 E CB -0.060 29.621 29.700 -0.031 0.000 0.750 49 E HN 0.407 nan 8.360 nan 0.000 0.458 53 S N 0.135 115.814 115.700 -0.035 0.000 2.506 53 S HA 0.463 4.927 4.470 -0.009 0.000 0.245 53 S C 1.208 175.792 174.600 -0.027 0.000 1.088 53 S CA 0.852 59.035 58.200 -0.027 0.000 1.099 53 S CB -0.395 62.789 63.200 -0.026 0.000 0.805 53 S HN 2.111 nan 8.310 nan 0.000 0.461 54 G N 1.635 110.418 108.800 -0.028 0.000 2.416 54 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.301 54 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.301 54 G C -0.292 174.592 174.900 -0.025 0.000 0.985 54 G CA 0.200 45.286 45.100 -0.024 0.000 0.934 54 G HN 0.593 nan 8.290 nan 0.000 0.513 55 E N 0.634 120.812 120.200 -0.038 0.000 2.113 55 E HA 0.351 4.696 4.350 -0.009 0.000 0.273 55 E C -2.321 174.247 176.600 -0.054 0.000 0.924 55 E CA -1.910 54.467 56.400 -0.038 0.000 0.764 55 E CB 2.042 31.719 29.700 -0.038 0.000 1.104 55 E HN 0.263 nan 8.360 nan 0.000 0.406 56 P HA 0.267 nan 4.420 nan 0.000 0.293 56 P C 0.006 177.281 177.300 -0.041 0.000 1.300 56 P CA -0.429 62.644 63.100 -0.044 0.000 0.792 56 P CB 0.744 32.435 31.700 -0.014 0.000 0.925 57 L N 2.956 124.135 121.223 -0.073 0.000 2.473 57 L HA 0.187 4.521 4.340 -0.009 0.000 0.268 57 L C 1.237 178.111 176.870 0.008 0.000 1.215 57 L CA -0.271 54.534 54.840 -0.059 0.000 0.823 57 L CB -0.277 41.701 42.059 -0.134 0.000 1.099 57 L HN 0.474 nan 8.230 nan 0.000 0.483 58 N N -1.404 117.315 118.700 0.031 0.000 2.525 58 N HA 0.210 4.945 4.740 -0.009 0.000 0.288 58 N C 0.040 175.629 175.510 0.132 0.000 1.242 58 N CA -0.819 52.281 53.050 0.084 0.000 0.905 58 N CB 0.482 39.009 38.487 0.067 0.000 1.258 58 N HN 0.399 nan 8.380 nan 0.000 0.551 59 D N -0.425 120.098 120.400 0.205 0.000 2.190 59 D HA -0.165 4.469 4.640 -0.009 0.000 0.200 59 D C 0.458 176.879 176.300 0.203 0.000 0.992 59 D CA 1.412 55.590 54.000 0.297 0.000 0.854 59 D CB -0.248 40.800 40.800 0.413 0.000 0.936 59 D HN 0.572 nan 8.370 nan 0.000 0.462 60 D N 0.671 121.155 120.400 0.141 0.000 2.178 60 D HA -0.098 4.537 4.640 -0.009 0.000 0.202 60 D C 1.518 177.872 176.300 0.091 0.000 0.974 60 D CA 0.688 54.752 54.000 0.108 0.000 0.841 60 D CB -0.237 40.609 40.800 0.076 0.000 0.953 60 D HN 0.213 nan 8.370 nan 0.000 0.478 61 D N 0.441 120.883 120.400 0.070 0.000 2.144 61 D HA -0.058 4.577 4.640 -0.009 0.000 0.200 61 D C 1.976 178.339 176.300 0.106 0.000 0.978 61 D CA 0.548 54.576 54.000 0.047 0.000 0.833 61 D CB -0.067 40.720 40.800 -0.022 0.000 0.961 61 D HN 0.208 nan 8.370 nan 0.000 0.470 62 R N 0.559 121.133 120.500 0.123 0.000 2.193 62 R HA -0.027 4.307 4.340 -0.009 0.000 0.213 62 R C 2.129 178.542 176.300 0.188 0.000 1.055 62 R CA 0.502 56.734 56.100 0.221 0.000 0.995 62 R CB 0.061 30.384 30.300 0.039 0.000 0.893 62 R HN 0.107 nan 8.270 nan 0.000 0.459 63 K N 1.549 122.030 120.400 0.137 0.000 2.032 63 K HA -0.100 4.215 4.320 -0.009 0.000 0.209 63 K C -0.865 175.792 176.600 0.094 0.000 1.048 63 K CA 1.414 57.769 56.287 0.114 0.000 0.927 63 K CB -0.550 32.028 32.500 0.129 0.000 0.712 63 K HN 0.079 nan 8.250 nan 0.000 0.441 64 P HA -0.107 nan 4.420 nan 0.000 0.224 64 P C 0.906 178.285 177.300 0.133 0.000 1.157 64 P CA 0.719 63.881 63.100 0.103 0.000 0.799 64 P CB -0.219 31.543 31.700 0.104 0.000 0.809 65 W N 1.616 122.898 121.300 -0.030 0.000 2.355 65 W HA -0.108 4.545 4.660 -0.012 0.000 0.309 65 W C 1.997 178.444 176.519 -0.120 0.000 1.206 65 W CA 1.239 58.531 57.345 -0.088 0.000 1.284 65 W CB -1.270 28.136 29.460 -0.090 0.000 1.145 65 W HN -0.260 nan 8.180 nan 0.000 0.502 66 L N 0.648 121.734 121.223 -0.227 0.000 2.191 66 L HA -0.218 4.116 4.340 -0.009 0.000 0.212 66 L C 2.616 179.349 176.870 -0.228 0.000 1.103 66 L CA 1.683 56.278 54.840 -0.408 0.000 0.769 66 L CB -0.948 40.932 42.059 -0.298 0.000 0.908 66 L HN 0.090 nan 8.230 nan 0.000 0.438 67 Q N 0.315 120.051 119.800 -0.107 0.000 2.079 67 Q HA -0.144 4.190 4.340 -0.009 0.000 0.200 67 Q C 2.255 178.202 176.000 -0.089 0.000 0.974 67 Q CA 1.977 57.738 55.803 -0.071 0.000 0.840 67 Q CB -0.275 28.449 28.738 -0.023 0.000 0.898 67 Q HN 0.407 nan 8.270 nan 0.000 0.430 68 A N 0.324 123.094 122.820 -0.084 0.000 1.908 68 A HA -0.169 4.146 4.320 -0.009 0.000 0.218 68 A C 2.162 179.674 177.584 -0.120 0.000 1.181 68 A CA 1.523 53.519 52.037 -0.069 0.000 0.627 68 A CB -0.845 18.144 19.000 -0.019 0.000 0.818 68 A HN 0.466 nan 8.150 nan 0.000 0.445 69 L N -0.305 120.778 121.223 -0.234 0.000 1.994 69 L HA -0.224 4.111 4.340 -0.009 0.000 0.208 69 L C 2.696 179.470 176.870 -0.161 0.000 1.071 69 L CA 1.599 56.285 54.840 -0.258 0.000 0.745 69 L CB -0.639 41.152 42.059 -0.447 0.000 0.892 69 L HN 0.579 nan 8.230 nan 0.000 0.431 70 N N 0.297 118.910 118.700 -0.145 0.000 2.061 70 N HA -0.254 4.480 4.740 -0.009 0.000 0.193 70 N C 1.388 176.883 175.510 -0.026 0.000 1.030 70 N CA 2.196 55.197 53.050 -0.081 0.000 0.856 70 N CB -0.124 38.321 38.487 -0.071 0.000 1.023 70 N HN 0.290 nan 8.380 nan 0.000 0.424 71 D N 0.603 120.987 120.400 -0.028 0.000 2.104 71 D HA -0.098 4.537 4.640 -0.009 0.000 0.194 71 D C 1.890 178.231 176.300 0.068 0.000 0.994 71 D CA 1.405 55.419 54.000 0.022 0.000 0.830 71 D CB -0.612 40.186 40.800 -0.002 0.000 0.959 71 D HN 0.431 nan 8.370 nan 0.000 0.452 72 A N 1.095 123.917 122.820 0.004 0.000 1.908 72 A HA -0.097 4.218 4.320 -0.009 0.000 0.218 72 A C 2.337 179.915 177.584 -0.009 0.000 1.181 72 A CA 2.455 54.489 52.037 -0.006 0.000 0.627 72 A CB -0.822 18.151 19.000 -0.045 0.000 0.818 72 A HN 0.243 nan 8.150 nan 0.000 0.445 73 A N -1.049 121.756 122.820 -0.025 0.000 1.883 73 A HA -0.122 4.192 4.320 -0.009 0.000 0.217 73 A C 2.096 179.665 177.584 -0.025 0.000 1.186 73 A CA 1.793 53.802 52.037 -0.046 0.000 0.624 73 A CB -0.780 18.177 19.000 -0.072 0.000 0.822 73 A HN 0.763 nan 8.150 nan 0.000 0.444 74 F N 0.920 120.817 119.950 -0.089 0.000 2.113 74 F HA 0.214 4.735 4.527 -0.009 0.000 0.297 74 F C 1.716 177.483 175.800 -0.055 0.000 1.103 74 F CA 0.387 58.340 58.000 -0.078 0.000 1.248 74 F CB -0.628 38.330 39.000 -0.070 0.000 0.999 74 F HN 0.325 nan 8.300 nan 0.000 0.475 78 R N 1.093 121.458 120.500 -0.226 0.000 2.075 78 R HA 0.020 4.354 4.340 -0.009 0.000 0.232 78 R C 0.515 176.832 176.300 0.027 0.000 1.126 78 R CA 1.921 57.931 56.100 -0.150 0.000 0.963 78 R CB 0.073 30.265 30.300 -0.181 0.000 0.858 78 R HN 0.502 nan 8.270 nan 0.000 0.435 79 T N -2.171 112.371 114.554 -0.020 0.000 3.533 79 T HA 0.311 4.656 4.350 -0.009 0.000 0.275 79 T C -0.434 174.182 174.700 -0.140 0.000 1.000 79 T CA -0.746 61.338 62.100 -0.025 0.000 1.015 79 T CB -0.081 68.771 68.868 -0.027 0.000 1.153 79 T HN -0.041 nan 8.240 nan 0.000 0.504 80 N N 1.098 119.602 118.700 -0.327 0.000 2.537 80 N HA 0.210 4.944 4.740 -0.009 0.000 0.281 80 N C 0.299 175.436 175.510 -0.623 0.000 1.097 80 N CA -0.593 52.251 53.050 -0.343 0.000 0.964 80 N CB 2.508 40.901 38.487 -0.156 0.000 1.588 80 N HN 0.123 nan 8.380 nan 0.000 0.511 81 K N 0.094 120.179 120.400 -0.524 0.000 2.057 81 K HA 0.016 4.330 4.320 -0.009 0.000 0.207 81 K C 0.499 177.033 176.600 -0.110 0.000 1.049 81 K CA 1.059 57.122 56.287 -0.373 0.000 0.931 81 K CB 0.246 32.672 32.500 -0.124 0.000 0.714 81 K HN 0.196 nan 8.250 nan 0.000 0.440 82 V N 1.454 121.338 119.914 -0.048 0.000 2.444 82 V HA 0.198 4.313 4.120 -0.009 0.000 0.294 82 V C -0.650 175.481 176.094 0.062 0.000 1.022 82 V CA -0.684 61.660 62.300 0.073 0.000 0.850 82 V CB 1.783 33.677 31.823 0.119 0.000 0.992 82 V HN 0.034 nan 8.190 nan 0.000 0.426 83 S N 5.262 121.011 115.700 0.082 0.000 2.482 83 S HA 0.786 5.250 4.470 -0.009 0.000 0.303 83 S C -0.677 174.008 174.600 0.141 0.000 1.091 83 S CA -0.519 57.723 58.200 0.071 0.000 1.057 83 S CB 1.309 64.507 63.200 -0.003 0.000 1.031 83 S HN 0.529 nan 8.310 nan 0.000 0.485 84 L N 3.852 125.176 121.223 0.169 0.000 2.341 84 L HA 0.651 4.985 4.340 -0.009 0.000 0.278 84 L C -0.869 176.139 176.870 0.230 0.000 1.005 84 L CA -0.520 54.441 54.840 0.203 0.000 0.818 84 L CB 1.409 43.560 42.059 0.155 0.000 1.259 84 L HN 0.471 nan 8.230 nan 0.000 0.418 85 I N 3.057 123.716 120.570 0.148 0.000 2.533 85 I HA 0.348 4.512 4.170 -0.009 0.000 0.290 85 I C -0.614 175.565 176.117 0.103 0.000 1.056 85 I CA -0.839 60.516 61.300 0.092 0.000 1.057 85 I CB 2.679 40.666 38.000 -0.022 0.000 1.240 85 I HN 0.191 nan 8.210 nan 0.000 0.423 86 V N 5.388 125.372 119.914 0.117 0.000 2.406 86 V HA 0.312 4.426 4.120 -0.009 0.000 0.272 86 V C -0.316 175.801 176.094 0.038 0.000 1.043 86 V CA -0.228 62.133 62.300 0.102 0.000 0.915 86 V CB 1.295 33.198 31.823 0.134 0.000 0.988 86 V HN 0.864 nan 8.190 nan 0.000 0.466 87 C N 4.542 123.881 119.300 0.064 0.000 2.752 87 C HA 0.410 4.864 4.460 -0.009 0.000 0.360 87 C C 1.635 176.704 174.990 0.131 0.000 1.081 87 C CA 0.095 59.150 59.018 0.061 0.000 1.272 87 C CB 1.212 28.888 27.740 -0.108 0.000 1.754 87 C HN 1.037 nan 8.230 nan 0.000 0.483 88 S N 4.437 120.252 115.700 0.191 0.000 2.383 88 S HA -0.009 4.455 4.470 -0.009 0.000 0.229 88 S C 1.406 176.091 174.600 0.143 0.000 1.030 88 S CA 1.437 59.734 58.200 0.162 0.000 1.002 88 S CB -0.555 62.744 63.200 0.166 0.000 0.829 88 S HN 2.723 nan 8.310 nan 0.000 0.467 89 A N 0.877 123.804 122.820 0.177 0.000 2.312 89 A HA -0.141 4.173 4.320 -0.009 0.000 0.286 89 A C 0.983 178.633 177.584 0.110 0.000 1.425 89 A CA 1.038 53.186 52.037 0.185 0.000 0.748 89 A CB -2.338 16.739 19.000 0.129 0.000 1.126 89 A HN 0.675 nan 8.150 nan 0.000 0.368 90 L N -1.282 120.038 121.223 0.161 0.000 2.156 90 L HA -0.013 4.322 4.340 -0.009 0.000 0.208 90 L C 1.405 178.170 176.870 -0.175 0.000 1.095 90 L CA 1.283 56.108 54.840 -0.024 0.000 0.770 90 L CB -0.211 41.855 42.059 0.010 0.000 0.914 90 L HN 0.519 nan 8.230 nan 0.000 0.439 91 K N 0.330 120.515 120.400 -0.358 0.000 2.174 91 K HA 0.063 4.377 4.320 -0.009 0.000 0.275 91 K C 0.918 177.254 176.600 -0.441 0.000 1.015 91 K CA -0.166 55.766 56.287 -0.591 0.000 0.933 91 K CB 1.708 33.523 32.500 -1.142 0.000 1.025 91 K HN -0.156 nan 8.250 nan 0.000 0.463 92 K N 2.224 122.451 120.400 -0.287 0.000 2.103 92 K HA -0.248 4.067 4.320 -0.009 0.000 0.207 92 K C 1.872 178.401 176.600 -0.118 0.000 1.048 92 K CA 1.733 57.905 56.287 -0.192 0.000 0.930 92 K CB -0.091 32.335 32.500 -0.123 0.000 0.716 92 K HN 0.781 nan 8.250 nan 0.000 0.444 93 H N -1.292 117.664 119.070 -0.190 0.000 2.456 93 H HA -0.162 4.389 4.556 -0.008 0.000 0.296 93 H C 0.962 176.334 175.328 0.074 0.000 1.079 93 H CA 1.320 57.323 56.048 -0.076 0.000 1.322 93 H CB -0.004 29.714 29.762 -0.072 0.000 1.388 93 H HN 0.273 nan 8.280 nan 0.000 0.538 94 Y N 1.409 121.508 120.300 -0.336 0.000 2.286 94 Y HA 0.073 4.617 4.550 -0.011 0.000 0.293 94 Y C 2.908 178.742 175.900 -0.110 0.000 1.124 94 Y CA 0.275 58.213 58.100 -0.269 0.000 1.178 94 Y CB -0.605 37.711 38.460 -0.239 0.000 1.010 94 Y HN 0.124 nan 8.280 nan 0.000 0.536 95 R N 0.310 120.832 120.500 0.037 0.000 2.080 95 R HA -0.174 4.161 4.340 -0.009 0.000 0.236 95 R C 1.725 178.104 176.300 0.132 0.000 1.137 95 R CA 1.783 57.883 56.100 -0.001 0.000 0.943 95 R CB -0.358 29.705 30.300 -0.395 0.000 0.846 95 R HN 0.268 nan 8.270 nan 0.000 0.431 96 D N 0.693 121.136 120.400 0.072 0.000 2.149 96 D HA -0.157 4.478 4.640 -0.009 0.000 0.198 96 D C 1.907 178.264 176.300 0.095 0.000 0.990 96 D CA 1.020 55.074 54.000 0.089 0.000 0.839 96 D CB -0.177 40.668 40.800 0.075 0.000 0.948 96 D HN 0.195 nan 8.370 nan 0.000 0.460 97 L N 0.095 121.381 121.223 0.104 0.000 2.191 97 L HA -0.113 4.221 4.340 -0.009 0.000 0.212 97 L C 2.304 179.194 176.870 0.033 0.000 1.103 97 L CA 0.490 55.375 54.840 0.076 0.000 0.769 97 L CB -0.126 41.983 42.059 0.083 0.000 0.908 97 L HN 0.077 nan 8.230 nan 0.000 0.438 98 L N -1.291 119.968 121.223 0.061 0.000 2.209 98 L HA -0.068 4.267 4.340 -0.009 0.000 0.207 98 L C 2.613 179.501 176.870 0.030 0.000 1.094 98 L CA 0.574 55.431 54.840 0.029 0.000 0.790 98 L CB -0.295 41.813 42.059 0.083 0.000 0.932 98 L HN 0.139 nan 8.230 nan 0.000 0.447 99 R N 0.366 120.919 120.500 0.088 0.000 2.115 99 R HA -0.077 4.257 4.340 -0.009 0.000 0.230 99 R C 0.498 176.812 176.300 0.022 0.000 1.111 99 R CA 0.360 56.497 56.100 0.062 0.000 0.976 99 R CB -0.076 30.289 30.300 0.109 0.000 0.870 99 R HN 0.308 nan 8.270 nan 0.000 0.445 100 E N 0.474 120.687 120.200 0.021 0.000 2.734 100 E HA -0.100 4.245 4.350 -0.009 0.000 0.235 100 E C 0.534 177.127 176.600 -0.013 0.000 1.107 100 E CA 0.634 57.038 56.400 0.005 0.000 0.951 100 E CB 0.066 29.767 29.700 0.001 0.000 0.955 100 E HN 0.555 nan 8.360 nan 0.000 0.515 101 G N 4.275 113.070 108.800 -0.008 0.000 2.179 101 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.260 101 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.260 101 G C 0.236 175.144 174.900 0.013 0.000 0.977 101 G CA -0.124 44.969 45.100 -0.012 0.000 0.641 101 G HN 0.561 nan 8.290 nan 0.000 0.533 102 N N 0.810 119.506 118.700 -0.007 0.000 2.735 102 N HA 0.283 5.017 4.740 -0.009 0.000 0.312 102 N C -1.571 173.887 175.510 -0.088 0.000 1.843 102 N CA -0.782 52.239 53.050 -0.047 0.000 0.945 102 N CB 1.329 39.776 38.487 -0.066 0.000 1.299 102 N HN 0.242 nan 8.380 nan 0.000 0.489 103 P HA -0.111 nan 4.420 nan 0.000 0.226 103 P C 0.437 177.676 177.300 -0.102 0.000 1.146 103 P CA 1.111 64.200 63.100 -0.019 0.000 0.773 103 P CB 0.217 31.967 31.700 0.083 0.000 0.772 104 N N -0.042 118.515 118.700 -0.238 0.000 2.295 104 N HA 0.059 4.794 4.740 -0.009 0.000 0.221 104 N C -0.049 175.012 175.510 -0.749 0.000 1.129 104 N CA -0.340 52.431 53.050 -0.466 0.000 0.836 104 N CB -0.529 37.681 38.487 -0.461 0.000 1.040 104 N HN 0.239 nan 8.380 nan 0.000 0.494 105 L N 0.288 121.213 121.223 -0.496 0.000 2.362 105 L HA 0.621 4.956 4.340 -0.009 0.000 0.275 105 L C -0.735 175.914 176.870 -0.368 0.000 0.998 105 L CA -0.341 54.214 54.840 -0.476 0.000 0.820 105 L CB 1.697 43.544 42.059 -0.353 0.000 1.270 105 L HN 0.180 nan 8.230 nan 0.000 0.415 106 S N 2.389 117.908 115.700 -0.303 0.000 2.740 106 S HA 0.724 5.188 4.470 -0.009 0.000 0.300 106 S C -0.952 173.452 174.600 -0.326 0.000 1.147 106 S CA -0.742 57.363 58.200 -0.158 0.000 0.871 106 S CB 1.466 64.782 63.200 0.193 0.000 1.173 106 S HN 0.404 nan 8.310 nan 0.000 0.510 107 F N 0.141 120.182 119.950 0.151 0.000 2.522 107 F HA 0.621 5.141 4.527 -0.012 0.000 0.324 107 F C -0.139 175.762 175.800 0.168 0.000 1.077 107 F CA -1.077 57.010 58.000 0.145 0.000 0.944 107 F CB 1.362 40.417 39.000 0.092 0.000 1.175 107 F HN 0.379 nan 8.300 nan 0.000 0.468 108 I N 3.317 124.088 120.570 0.335 0.000 2.390 108 I HA 0.129 4.294 4.170 -0.009 0.000 0.283 108 I C -1.265 175.017 176.117 0.275 0.000 1.016 108 I CA -0.899 60.540 61.300 0.231 0.000 1.151 108 I CB 1.034 39.109 38.000 0.125 0.000 1.293 108 I HN 0.497 nan 8.210 nan 0.000 0.458 109 Y N 7.994 128.360 120.300 0.111 0.000 2.477 109 Y HA 0.358 4.912 4.550 0.008 0.000 0.349 109 Y C -0.715 175.211 175.900 0.043 0.000 0.977 109 Y CA -1.204 56.938 58.100 0.069 0.000 1.214 109 Y CB 0.694 39.180 38.460 0.043 0.000 1.124 109 Y HN 0.408 nan 8.280 nan 0.000 0.521 110 L N 7.367 128.612 121.223 0.037 0.000 2.407 110 L HA 0.250 4.584 4.340 -0.009 0.000 0.282 110 L C -0.030 176.637 176.870 -0.339 0.000 1.110 110 L CA 0.274 55.044 54.840 -0.117 0.000 0.863 110 L CB 0.017 42.070 42.059 -0.009 0.000 1.207 110 L HN 0.553 nan 8.230 nan 0.000 0.454 111 K N 2.582 122.679 120.400 -0.504 0.000 2.292 111 K HA 0.807 5.121 4.320 -0.009 0.000 0.257 111 K C -0.485 175.992 176.600 -0.205 0.000 0.940 111 K CA -0.568 55.355 56.287 -0.605 0.000 0.811 111 K CB 1.615 33.589 32.500 -0.877 0.000 1.120 111 K HN 0.671 nan 8.250 nan 0.000 0.428 112 G N 2.488 111.262 108.800 -0.045 0.000 2.673 112 G HA2 0.229 4.183 3.960 -0.009 0.000 0.292 112 G HA3 0.229 4.183 3.960 -0.009 0.000 0.292 112 G C -1.389 173.633 174.900 0.203 0.000 1.450 112 G CA -0.718 44.415 45.100 0.055 0.000 0.837 112 G HN 0.594 nan 8.290 nan 0.000 0.505 113 D N -0.137 120.353 120.400 0.150 0.000 2.384 113 D HA 0.116 4.750 4.640 -0.009 0.000 0.244 113 D C 1.148 177.531 176.300 0.138 0.000 1.251 113 D CA -0.411 53.681 54.000 0.152 0.000 0.961 113 D CB 1.063 41.907 40.800 0.074 0.000 1.116 113 D HN 0.194 nan 8.370 nan 0.000 0.484 114 F N 0.644 120.416 119.950 -0.296 0.000 2.095 114 F HA -0.261 4.260 4.527 -0.009 0.000 0.298 114 F C 2.006 177.741 175.800 -0.109 0.000 1.104 114 F CA 1.659 59.409 58.000 -0.416 0.000 1.232 114 F CB 0.096 38.695 39.000 -0.668 0.000 0.987 114 F HN 0.235 nan 8.300 nan 0.000 0.475 115 D N 0.374 120.903 120.400 0.214 0.000 2.157 115 D HA -0.212 4.423 4.640 -0.009 0.000 0.191 115 D C 2.213 178.496 176.300 -0.027 0.000 1.004 115 D CA 2.065 56.134 54.000 0.115 0.000 0.854 115 D CB -0.297 40.559 40.800 0.094 0.000 0.936 115 D HN 0.276 nan 8.370 nan 0.000 0.446 116 V N 0.471 120.379 119.914 -0.010 0.000 2.453 116 V HA -0.158 3.957 4.120 -0.009 0.000 0.247 116 V C 2.556 178.624 176.094 -0.042 0.000 1.048 116 V CA 0.965 63.256 62.300 -0.014 0.000 1.049 116 V CB -0.176 31.654 31.823 0.012 0.000 0.672 116 V HN 0.186 nan 8.190 nan 0.000 0.457 117 I N -0.130 120.404 120.570 -0.060 0.000 2.716 117 I HA -0.133 4.031 4.170 -0.009 0.000 0.259 117 I C 2.483 178.502 176.117 -0.164 0.000 1.172 117 I CA 1.079 62.340 61.300 -0.064 0.000 1.478 117 I CB -0.135 37.885 38.000 0.034 0.000 1.104 117 I HN 0.348 nan 8.210 nan 0.000 0.439 118 E N 0.747 120.738 120.200 -0.348 0.000 2.058 118 E HA -0.287 4.058 4.350 -0.009 0.000 0.194 118 E C 2.281 178.789 176.600 -0.153 0.000 0.997 118 E CA 1.890 58.058 56.400 -0.387 0.000 0.801 118 E CB -0.023 29.359 29.700 -0.530 0.000 0.746 118 E HN 0.467 nan 8.360 nan 0.000 0.450 119 S N 0.162 115.799 115.700 -0.104 0.000 2.436 119 S HA -0.136 4.328 4.470 -0.009 0.000 0.228 119 S C 2.112 176.691 174.600 -0.036 0.000 1.014 119 S CA 0.853 59.025 58.200 -0.047 0.000 0.950 119 S CB -0.237 62.948 63.200 -0.025 0.000 0.784 119 S HN 0.300 nan 8.310 nan 0.000 0.504 120 R N 0.614 121.090 120.500 -0.041 0.000 2.092 120 R HA 0.085 4.419 4.340 -0.009 0.000 0.231 120 R C 2.232 178.519 176.300 -0.021 0.000 1.119 120 R CA 1.323 57.408 56.100 -0.024 0.000 0.970 120 R CB -0.469 29.820 30.300 -0.019 0.000 0.864 120 R HN 0.479 nan 8.270 nan 0.000 0.440 121 L N 0.899 122.103 121.223 -0.032 0.000 2.046 121 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 121 L C 2.391 179.255 176.870 -0.011 0.000 1.077 121 L CA 1.537 56.365 54.840 -0.020 0.000 0.747 121 L CB -0.297 41.745 42.059 -0.028 0.000 0.896 121 L HN 0.152 nan 8.230 nan 0.000 0.432 122 K N -0.121 120.270 120.400 -0.014 0.000 2.281 122 K HA -0.123 4.191 4.320 -0.009 0.000 0.203 122 K C 1.867 178.467 176.600 -0.000 0.000 1.046 122 K CA 1.253 57.538 56.287 -0.003 0.000 0.938 122 K CB -0.145 32.354 32.500 -0.001 0.000 0.737 122 K HN 0.320 nan 8.250 nan 0.000 0.458 123 A N 1.139 123.957 122.820 -0.003 0.000 2.220 123 A HA 0.052 4.367 4.320 -0.009 0.000 0.211 123 A C 0.870 178.456 177.584 0.003 0.000 1.176 123 A CA -0.085 51.952 52.037 -0.000 0.000 0.834 123 A CB 0.022 19.021 19.000 -0.002 0.000 0.868 123 A HN 0.109 nan 8.150 nan 0.000 0.488 135 V N 0.434 120.573 119.914 0.374 0.000 2.255 135 V HA -0.283 3.831 4.120 -0.009 0.000 0.247 135 V C 2.332 178.577 176.094 0.252 0.000 1.051 135 V CA 2.758 65.241 62.300 0.305 0.000 1.018 135 V CB -1.189 30.720 31.823 0.144 0.000 0.641 135 V HN 0.585 nan 8.190 nan 0.000 0.445 136 T N -0.664 113.997 114.554 0.179 0.000 2.653 136 T HA -0.304 4.040 4.350 -0.009 0.000 0.268 136 T C 1.932 176.720 174.700 0.146 0.000 1.035 136 T CA 1.896 64.076 62.100 0.133 0.000 1.154 136 T CB -0.309 68.619 68.868 0.099 0.000 0.862 136 T HN 0.508 nan 8.240 nan 0.000 0.441 137 Q N -0.170 119.727 119.800 0.161 0.000 1.985 137 Q HA -0.116 4.218 4.340 -0.009 0.000 0.207 137 Q C 2.207 178.272 176.000 0.108 0.000 0.996 137 Q CA 1.711 57.580 55.803 0.110 0.000 0.851 137 Q CB -0.524 28.262 28.738 0.079 0.000 0.921 137 Q HN 0.502 nan 8.270 nan 0.000 0.418 138 F N 1.187 121.208 119.950 0.118 0.000 2.184 138 F HA -0.243 4.273 4.527 -0.018 0.000 0.301 138 F C 2.359 178.205 175.800 0.077 0.000 1.076 138 F CA 1.500 59.570 58.000 0.117 0.000 1.295 138 F CB -0.153 38.946 39.000 0.166 0.000 1.026 138 F HN 0.232 nan 8.300 nan 0.000 0.494 139 E N -0.542 119.803 120.200 0.242 0.000 2.047 139 E HA -0.170 4.175 4.350 -0.009 0.000 0.191 139 E C 2.108 178.758 176.600 0.083 0.000 0.987 139 E CA 1.732 58.215 56.400 0.138 0.000 0.799 139 E CB -0.096 29.670 29.700 0.110 0.000 0.752 139 E HN 0.246 nan 8.360 nan 0.000 0.449 140 T N 1.143 115.739 114.554 0.070 0.000 2.915 140 T HA -0.094 4.250 4.350 -0.009 0.000 0.269 140 T C 0.597 175.290 174.700 -0.011 0.000 1.071 140 T CA 0.080 62.200 62.100 0.032 0.000 1.132 140 T CB -0.146 68.754 68.868 0.053 0.000 0.878 140 T HN 0.036 nan 8.240 nan 0.000 0.479 141 L N 3.278 124.492 121.223 -0.016 0.000 2.700 141 L HA 0.043 4.377 4.340 -0.009 0.000 0.272 141 L C -0.148 176.672 176.870 -0.084 0.000 1.176 141 L CA 0.373 55.168 54.840 -0.076 0.000 0.961 141 L CB -0.246 41.748 42.059 -0.108 0.000 1.249 141 L HN 0.174 nan 8.230 nan 0.000 0.487 142 Q N 5.157 124.873 119.800 -0.139 0.000 2.360 142 Q HA 0.289 4.623 4.340 -0.009 0.000 0.254 142 Q C -0.576 175.309 176.000 -0.192 0.000 0.975 142 Q CA -0.312 55.410 55.803 -0.134 0.000 0.912 142 Q CB 0.999 29.652 28.738 -0.142 0.000 1.212 142 Q HN 0.603 nan 8.270 nan 0.000 0.452 143 E N 3.729 123.840 120.200 -0.149 0.000 2.360 143 E HA 0.111 4.455 4.350 -0.009 0.000 0.269 143 E C -2.159 174.341 176.600 -0.168 0.000 1.022 143 E CA -1.734 54.544 56.400 -0.202 0.000 0.887 143 E CB 0.320 29.985 29.700 -0.058 0.000 0.990 143 E HN 0.310 nan 8.360 nan 0.000 0.426 144 P HA 0.054 nan 4.420 nan 0.000 0.271 144 P C -0.010 177.252 177.300 -0.063 0.000 1.233 144 P CA -0.026 62.982 63.100 -0.154 0.000 0.764 144 P CB 0.837 32.428 31.700 -0.182 0.000 0.825 145 G N 2.054 110.825 108.800 -0.049 0.000 2.516 145 G HA2 0.319 4.273 3.960 -0.009 0.000 0.276 145 G HA3 0.319 4.273 3.960 -0.009 0.000 0.276 145 G C 1.102 176.002 174.900 0.000 0.000 1.390 145 G CA -0.013 45.078 45.100 -0.016 0.000 1.050 145 G HN 0.433 nan 8.290 nan 0.000 0.519 146 A N -0.385 122.440 122.820 0.008 0.000 2.015 146 A HA -0.026 4.288 4.320 -0.009 0.000 0.219 146 A C 1.898 179.492 177.584 0.016 0.000 1.163 146 A CA 2.062 54.109 52.037 0.017 0.000 0.646 146 A CB -0.388 18.622 19.000 0.017 0.000 0.806 146 A HN 0.660 nan 8.150 nan 0.000 0.448 147 D N 0.157 120.561 120.400 0.007 0.000 2.363 147 D HA -0.062 4.572 4.640 -0.009 0.000 0.220 147 D C 0.038 176.346 176.300 0.012 0.000 0.994 147 D CA 0.306 54.311 54.000 0.009 0.000 0.890 147 D CB -0.267 40.534 40.800 0.001 0.000 0.906 147 D HN 0.533 nan 8.370 nan 0.000 0.530 148 E N 0.363 120.568 120.200 0.008 0.000 2.081 148 E HA 0.178 4.522 4.350 -0.009 0.000 0.276 148 E C 0.554 177.185 176.600 0.052 0.000 0.950 148 E CA -0.196 56.215 56.400 0.017 0.000 0.776 148 E CB 1.401 31.081 29.700 -0.033 0.000 1.094 148 E HN 0.193 nan 8.360 nan 0.000 0.402 149 T N -1.356 113.242 114.554 0.072 0.000 3.057 149 T HA -0.069 4.276 4.350 -0.009 0.000 0.254 149 T C 0.715 175.484 174.700 0.116 0.000 1.094 149 T CA -0.068 62.081 62.100 0.081 0.000 1.088 149 T CB -0.004 68.905 68.868 0.068 0.000 0.934 149 T HN 0.322 nan 8.240 nan 0.000 0.497 150 D N 1.534 122.027 120.400 0.155 0.000 2.894 150 D HA 0.298 4.932 4.640 -0.009 0.000 0.248 150 D C -0.497 175.981 176.300 0.295 0.000 1.291 150 D CA -0.584 53.542 54.000 0.209 0.000 0.840 150 D CB -0.092 40.831 40.800 0.204 0.000 1.044 150 D HN 0.243 nan 8.370 nan 0.000 0.484 151 V N 1.005 121.056 119.914 0.227 0.000 2.443 151 V HA 0.354 4.468 4.120 -0.009 0.000 0.293 151 V C -0.257 175.953 176.094 0.192 0.000 1.021 151 V CA -0.770 61.677 62.300 0.244 0.000 0.848 151 V CB 1.663 33.577 31.823 0.150 0.000 0.998 151 V HN 0.176 nan 8.190 nan 0.000 0.424 152 L N 5.259 126.605 121.223 0.205 0.000 2.331 152 L HA 0.730 5.064 4.340 -0.009 0.000 0.275 152 L C -0.292 176.666 176.870 0.148 0.000 1.022 152 L CA -0.726 54.200 54.840 0.143 0.000 0.812 152 L CB 1.975 44.099 42.059 0.109 0.000 1.257 152 L HN 0.317 nan 8.230 nan 0.000 0.435 153 V N 2.553 122.527 119.914 0.100 0.000 2.732 153 V HA 0.615 4.730 4.120 -0.009 0.000 0.310 153 V C -0.355 175.734 176.094 -0.008 0.000 1.053 153 V CA -0.657 61.677 62.300 0.058 0.000 0.957 153 V CB 2.346 34.194 31.823 0.042 0.000 1.018 153 V HN 0.444 nan 8.190 nan 0.000 0.452 154 V N 2.181 122.054 119.914 -0.070 0.000 2.668 154 V HA 0.336 4.450 4.120 -0.009 0.000 0.304 154 V C -0.868 175.160 176.094 -0.110 0.000 1.071 154 V CA -0.700 61.558 62.300 -0.070 0.000 0.894 154 V CB 2.040 33.831 31.823 -0.053 0.000 1.008 154 V HN 0.944 nan 8.190 nan 0.000 0.425 155 D N 4.289 124.640 120.400 -0.082 0.000 2.339 155 D HA 0.201 4.835 4.640 -0.009 0.000 0.256 155 D C 0.963 177.222 176.300 -0.067 0.000 1.214 155 D CA -0.219 53.732 54.000 -0.081 0.000 0.877 155 D CB 1.245 42.014 40.800 -0.051 0.000 1.111 155 D HN 0.634 nan 8.370 nan 0.000 0.478 156 I N 0.306 120.833 120.570 -0.072 0.000 3.812 156 I HA 0.227 4.392 4.170 -0.009 0.000 0.320 156 I C 0.529 176.628 176.117 -0.030 0.000 1.276 156 I CA -0.273 60.998 61.300 -0.050 0.000 1.164 156 I CB 0.129 38.100 38.000 -0.048 0.000 1.009 156 I HN 0.062 nan 8.210 nan 0.000 0.431 157 D N 3.401 123.787 120.400 -0.024 0.000 2.713 157 D HA 0.166 4.800 4.640 -0.009 0.000 0.229 157 D C -0.291 176.000 176.300 -0.016 0.000 1.136 157 D CA 0.095 54.087 54.000 -0.014 0.000 1.010 157 D CB 0.021 40.817 40.800 -0.005 0.000 1.084 157 D HN 0.667 nan 8.370 nan 0.000 0.495 158 Q N 0.227 120.016 119.800 -0.019 0.000 2.501 158 Q HA 0.611 4.945 4.340 -0.009 0.000 0.288 158 Q C -2.732 173.256 176.000 -0.019 0.000 1.051 158 Q CA -2.211 53.580 55.803 -0.019 0.000 0.788 158 Q CB 0.615 29.340 28.738 -0.023 0.000 1.469 158 Q HN -0.038 nan 8.270 nan 0.000 0.416 159 P HA -0.010 nan 4.420 nan 0.000 0.268 159 P C 0.283 177.570 177.300 -0.022 0.000 1.205 159 P CA -0.333 62.757 63.100 -0.018 0.000 0.771 159 P CB 0.529 32.220 31.700 -0.016 0.000 0.858 160 L N 3.609 124.819 121.223 -0.023 0.000 2.051 160 L HA -0.271 4.064 4.340 -0.009 0.000 0.214 160 L C 2.027 178.878 176.870 -0.032 0.000 1.076 160 L CA 1.958 56.781 54.840 -0.028 0.000 0.758 160 L CB -0.886 41.157 42.059 -0.027 0.000 0.890 160 L HN 0.405 nan 8.230 nan 0.000 0.433 161 E N -0.323 119.860 120.200 -0.028 0.000 2.097 161 E HA -0.212 4.132 4.350 -0.009 0.000 0.196 161 E C 2.195 178.777 176.600 -0.030 0.000 1.000 161 E CA 1.428 57.810 56.400 -0.029 0.000 0.804 161 E CB -1.401 28.285 29.700 -0.023 0.000 0.740 161 E HN 0.600 nan 8.360 nan 0.000 0.454 162 G N 1.882 110.665 108.800 -0.027 0.000 2.459 162 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.217 162 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.217 162 G C 1.894 176.773 174.900 -0.035 0.000 1.183 162 G CA 1.645 46.728 45.100 -0.028 0.000 0.776 162 G HN 0.239 nan 8.290 nan 0.000 0.552 163 V N 0.517 120.409 119.914 -0.037 0.000 2.392 163 V HA -0.185 3.930 4.120 -0.009 0.000 0.249 163 V C 3.015 179.077 176.094 -0.052 0.000 1.059 163 V CA 1.507 63.781 62.300 -0.044 0.000 1.051 163 V CB -0.475 31.323 31.823 -0.043 0.000 0.658 163 V HN 0.247 nan 8.190 nan 0.000 0.455 164 V N 0.296 120.179 119.914 -0.053 0.000 2.307 164 V HA -0.237 3.877 4.120 -0.009 0.000 0.245 164 V C 2.745 178.801 176.094 -0.063 0.000 1.045 164 V CA 1.983 64.245 62.300 -0.063 0.000 1.024 164 V CB -1.131 30.657 31.823 -0.058 0.000 0.651 164 V HN 0.559 nan 8.190 nan 0.000 0.449 165 A N -0.660 122.130 122.820 -0.051 0.000 1.940 165 A HA -0.235 4.079 4.320 -0.009 0.000 0.219 165 A C 2.449 180.001 177.584 -0.054 0.000 1.176 165 A CA 2.380 54.388 52.037 -0.048 0.000 0.631 165 A CB -0.630 18.348 19.000 -0.037 0.000 0.814 165 A HN 0.504 nan 8.150 nan 0.000 0.446 166 S N -1.097 114.570 115.700 -0.054 0.000 2.436 166 S HA -0.057 4.407 4.470 -0.009 0.000 0.228 166 S C 1.914 176.472 174.600 -0.071 0.000 1.014 166 S CA 1.436 59.603 58.200 -0.055 0.000 0.950 166 S CB -0.217 62.954 63.200 -0.048 0.000 0.784 166 S HN 0.710 nan 8.310 nan 0.000 0.504 167 T N 2.171 116.675 114.554 -0.084 0.000 2.937 167 T HA 0.199 4.543 4.350 -0.009 0.000 0.260 167 T C 1.695 176.302 174.700 -0.154 0.000 1.051 167 T CA 0.561 62.594 62.100 -0.113 0.000 1.141 167 T CB -0.158 68.644 68.868 -0.109 0.000 0.879 167 T HN 0.304 nan 8.240 nan 0.000 0.459 168 I N 1.144 121.637 120.570 -0.128 0.000 2.202 168 I HA -0.137 4.027 4.170 -0.009 0.000 0.242 168 I C 2.707 178.752 176.117 -0.120 0.000 1.091 168 I CA 1.303 62.524 61.300 -0.132 0.000 1.368 168 I CB -0.392 37.551 38.000 -0.094 0.000 1.058 168 I HN 0.313 nan 8.210 nan 0.000 0.410 169 E N 1.150 121.297 120.200 -0.089 0.000 2.086 169 E HA -0.242 4.102 4.350 -0.009 0.000 0.200 169 E C 2.225 178.775 176.600 -0.082 0.000 1.012 169 E CA 2.219 58.577 56.400 -0.070 0.000 0.812 169 E CB 0.070 29.738 29.700 -0.052 0.000 0.743 169 E HN 0.298 nan 8.360 nan 0.000 0.453 170 V N 0.965 120.820 119.914 -0.099 0.000 2.427 170 V HA -0.236 3.878 4.120 -0.009 0.000 0.248 170 V C 2.342 178.338 176.094 -0.163 0.000 1.051 170 V CA 1.614 63.853 62.300 -0.102 0.000 1.048 170 V CB -0.413 31.356 31.823 -0.090 0.000 0.666 170 V HN 0.342 nan 8.190 nan 0.000 0.456 171 I N -0.454 119.949 120.570 -0.279 0.000 2.546 171 I HA -0.143 4.022 4.170 -0.009 0.000 0.255 171 I C 2.320 178.321 176.117 -0.194 0.000 1.163 171 I CA 1.286 62.327 61.300 -0.433 0.000 1.457 171 I CB -0.238 37.392 38.000 -0.616 0.000 1.092 171 I HN 0.267 nan 8.210 nan 0.000 0.434 172 K N 0.516 120.840 120.400 -0.126 0.000 2.361 172 K HA 0.020 4.334 4.320 -0.009 0.000 0.196 172 K C 1.006 177.582 176.600 -0.039 0.000 1.039 172 K CA 0.009 56.257 56.287 -0.066 0.000 1.001 172 K CB 0.136 32.603 32.500 -0.055 0.000 0.795 172 K HN 0.157 nan 8.250 nan 0.000 0.495 173 K N 0.000 120.374 120.400 -0.043 0.000 2.780 173 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 173 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 173 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543