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 3in6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLESVRKEW LEIXDRELLE KARSLINANY ISTTLSTVDR NYEVNIAVIS DATA SEQUENCE VLEXIGDDTI ICARFGADKT YANLKETGKG VFXVLLTDND KSKDGIRVYV DATA SEQUENCE ELSADLQEGE YFDRIKKRLD NTTYKNFPLK NCLVFKIVKI LPVSLLR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 E N 0.181 120.385 120.200 0.007 0.000 2.106 3 E HA -0.036 4.313 4.350 -0.003 0.000 0.192 3 E C 1.974 178.590 176.600 0.026 0.000 0.984 3 E CA 1.702 58.110 56.400 0.014 0.000 0.806 3 E CB -0.222 29.486 29.700 0.012 0.000 0.750 3 E HN 0.497 nan 8.360 nan 0.000 0.458 4 S N -0.120 115.595 115.700 0.025 0.000 2.355 4 S HA -0.113 4.356 4.470 -0.003 0.000 0.222 4 S C 2.119 176.747 174.600 0.047 0.000 1.031 4 S CA 1.093 59.312 58.200 0.032 0.000 0.993 4 S CB -0.258 62.958 63.200 0.026 0.000 0.859 4 S HN 0.064 nan 8.310 nan 0.000 0.453 5 V N 1.896 121.837 119.914 0.045 0.000 2.407 5 V HA -0.142 3.977 4.120 -0.003 0.000 0.248 5 V C 2.450 178.605 176.094 0.101 0.000 1.055 5 V CA 1.820 64.159 62.300 0.064 0.000 1.049 5 V CB -0.629 31.219 31.823 0.042 0.000 0.662 5 V HN 0.368 nan 8.190 nan 0.000 0.455 6 R N 0.546 121.089 120.500 0.071 0.000 2.092 6 R HA -0.167 4.171 4.340 -0.003 0.000 0.231 6 R C 2.537 178.930 176.300 0.154 0.000 1.119 6 R CA 1.820 57.977 56.100 0.095 0.000 0.970 6 R CB -0.242 30.077 30.300 0.031 0.000 0.864 6 R HN 0.355 nan 8.270 nan 0.000 0.440 7 K N 0.650 121.113 120.400 0.104 0.000 2.097 7 K HA -0.139 4.180 4.320 -0.003 0.000 0.205 7 K C 1.813 178.475 176.600 0.103 0.000 1.050 7 K CA 1.842 58.185 56.287 0.093 0.000 0.938 7 K CB -0.231 32.304 32.500 0.058 0.000 0.718 7 K HN 0.559 nan 8.250 nan 0.000 0.442 8 E N -1.590 118.675 120.200 0.108 0.000 2.051 8 E HA -0.220 4.129 4.350 -0.003 0.000 0.192 8 E C 1.951 178.624 176.600 0.122 0.000 0.991 8 E CA 1.692 58.148 56.400 0.093 0.000 0.799 8 E CB -0.406 29.347 29.700 0.088 0.000 0.748 8 E HN 0.666 nan 8.360 nan 0.000 0.449 9 W N 1.168 122.470 121.300 0.004 0.000 2.335 9 W HA -0.234 4.424 4.660 -0.003 0.000 0.311 9 W C 1.990 178.512 176.519 0.005 0.000 1.213 9 W CA 1.152 58.499 57.345 0.005 0.000 1.274 9 W CB -0.281 29.181 29.460 0.004 0.000 1.148 9 W HN 0.122 nan 8.180 nan 0.000 0.498 10 L N 0.717 122.096 121.223 0.260 0.000 2.043 10 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 10 L C 2.384 179.224 176.870 -0.050 0.000 1.075 10 L CA 2.005 56.908 54.840 0.106 0.000 0.752 10 L CB -1.586 40.562 42.059 0.148 0.000 0.891 10 L HN 0.109 nan 8.230 nan 0.000 0.432 11 E N -0.303 119.881 120.200 -0.026 0.000 2.047 11 E HA -0.110 4.238 4.350 -0.003 0.000 0.191 11 E C 1.302 177.841 176.600 -0.102 0.000 0.987 11 E CA 0.364 56.737 56.400 -0.045 0.000 0.799 11 E CB -0.033 29.658 29.700 -0.015 0.000 0.752 11 E HN 0.269 nan 8.360 nan 0.000 0.449 15 R N 1.981 122.434 120.500 -0.078 0.000 2.096 15 R HA 0.002 4.340 4.340 -0.003 0.000 0.235 15 R C 1.624 177.888 176.300 -0.060 0.000 1.127 15 R CA 1.758 57.823 56.100 -0.058 0.000 0.968 15 R CB -0.259 30.008 30.300 -0.056 0.000 0.861 15 R HN 0.180 nan 8.270 nan 0.000 0.440 16 E N 0.261 120.408 120.200 -0.088 0.000 2.051 16 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 16 E C 2.082 178.649 176.600 -0.055 0.000 0.991 16 E CA 1.568 57.921 56.400 -0.078 0.000 0.799 16 E CB -0.248 29.382 29.700 -0.116 0.000 0.748 16 E HN 0.365 nan 8.360 nan 0.000 0.449 17 L N 0.572 121.761 121.223 -0.057 0.000 2.046 17 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 17 L C 2.654 179.515 176.870 -0.014 0.000 1.077 17 L CA 0.787 55.610 54.840 -0.028 0.000 0.747 17 L CB -0.421 41.626 42.059 -0.020 0.000 0.896 17 L HN 0.096 nan 8.230 nan 0.000 0.432 18 L N -0.659 120.554 121.223 -0.017 0.000 2.042 18 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 18 L C 2.763 179.626 176.870 -0.011 0.000 1.076 18 L CA 1.098 55.933 54.840 -0.009 0.000 0.749 18 L CB -0.492 41.562 42.059 -0.008 0.000 0.893 18 L HN 0.273 nan 8.230 nan 0.000 0.432 19 E N -0.013 120.178 120.200 -0.016 0.000 2.072 19 E HA -0.216 4.132 4.350 -0.003 0.000 0.190 19 E C 2.070 178.665 176.600 -0.008 0.000 0.982 19 E CA 0.931 57.323 56.400 -0.013 0.000 0.803 19 E CB -0.124 29.566 29.700 -0.016 0.000 0.755 19 E HN 0.387 nan 8.360 nan 0.000 0.453 20 K N 0.749 121.143 120.400 -0.010 0.000 2.057 20 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 20 K C 2.076 178.677 176.600 0.001 0.000 1.049 20 K CA 1.198 57.483 56.287 -0.003 0.000 0.931 20 K CB -0.045 32.452 32.500 -0.006 0.000 0.714 20 K HN 0.061 nan 8.250 nan 0.000 0.440 21 A N 1.435 124.253 122.820 -0.004 0.000 1.877 21 A HA -0.192 4.127 4.320 -0.003 0.000 0.216 21 A C 2.133 179.706 177.584 -0.019 0.000 1.186 21 A CA 1.579 53.610 52.037 -0.011 0.000 0.620 21 A CB -0.609 18.385 19.000 -0.010 0.000 0.822 21 A HN 0.375 nan 8.150 nan 0.000 0.443 22 R N -0.200 120.290 120.500 -0.016 0.000 2.094 22 R HA -0.151 4.187 4.340 -0.003 0.000 0.239 22 R C 2.433 178.724 176.300 -0.014 0.000 1.137 22 R CA 2.083 58.172 56.100 -0.019 0.000 0.943 22 R CB -0.405 29.888 30.300 -0.011 0.000 0.850 22 R HN 0.495 nan 8.270 nan 0.000 0.433 23 S N 0.708 116.409 115.700 0.001 0.000 2.348 23 S HA -0.121 4.347 4.470 -0.003 0.000 0.221 23 S C 1.911 176.535 174.600 0.039 0.000 1.033 23 S CA 1.395 59.604 58.200 0.015 0.000 1.010 23 S CB -0.207 63.009 63.200 0.027 0.000 0.891 23 S HN 0.275 nan 8.310 nan 0.000 0.442 24 L N 0.894 122.153 121.223 0.061 0.000 2.056 24 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 24 L C 2.231 179.149 176.870 0.080 0.000 1.078 24 L CA 0.687 55.605 54.840 0.130 0.000 0.749 24 L CB -0.490 41.624 42.059 0.091 0.000 0.901 24 L HN 0.284 nan 8.230 nan 0.000 0.433 25 I N 0.289 120.853 120.570 -0.009 0.000 2.142 25 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 25 I C 2.086 178.157 176.117 -0.077 0.000 1.078 25 I CA 1.492 62.744 61.300 -0.080 0.000 1.343 25 I CB -1.207 36.698 38.000 -0.159 0.000 1.046 25 I HN 0.352 nan 8.210 nan 0.000 0.405 26 N N 1.281 119.942 118.700 -0.065 0.000 2.381 26 N HA -0.065 4.674 4.740 -0.003 0.000 0.182 26 N C 1.796 177.248 175.510 -0.095 0.000 1.025 26 N CA 1.156 54.166 53.050 -0.068 0.000 0.888 26 N CB -0.216 38.242 38.487 -0.048 0.000 0.965 26 N HN 0.341 nan 8.380 nan 0.000 0.438 27 A N 0.743 123.488 122.820 -0.126 0.000 2.067 27 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 27 A C 0.436 177.809 177.584 -0.352 0.000 1.158 27 A CA 0.463 52.328 52.037 -0.286 0.000 0.661 27 A CB -0.603 18.126 19.000 -0.453 0.000 0.801 27 A HN 0.518 nan 8.150 nan 0.000 0.452 28 N N -1.476 117.104 118.700 -0.201 0.000 2.708 28 N HA -0.177 4.561 4.740 -0.003 0.000 0.255 28 N C -1.283 174.162 175.510 -0.108 0.000 1.046 28 N CA 0.239 53.224 53.050 -0.108 0.000 0.715 28 N CB -1.274 37.172 38.487 -0.067 0.000 0.895 28 N HN 0.564 nan 8.380 nan 0.000 0.545 29 Y N 0.254 120.559 120.300 0.008 0.000 2.397 29 Y HA 0.115 4.664 4.550 -0.003 0.000 0.335 29 Y C 2.096 178.014 175.900 0.030 0.000 1.213 29 Y CA -0.171 57.938 58.100 0.016 0.000 1.391 29 Y CB 0.425 38.889 38.460 0.007 0.000 1.293 29 Y HN 0.142 nan 8.280 nan 0.000 0.557 30 I N 0.676 121.372 120.570 0.209 0.000 2.208 30 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 30 I C 1.497 177.686 176.117 0.119 0.000 1.097 30 I CA 1.602 62.989 61.300 0.145 0.000 1.363 30 I CB -0.432 37.641 38.000 0.122 0.000 1.051 30 I HN 0.588 nan 8.210 nan 0.000 0.413 31 S N 0.722 116.494 115.700 0.120 0.000 3.864 31 S HA 0.158 4.627 4.470 -0.003 0.000 0.202 31 S C 0.124 174.762 174.600 0.063 0.000 1.402 31 S CA -0.455 57.782 58.200 0.061 0.000 1.072 31 S CB -0.755 62.452 63.200 0.010 0.000 1.383 31 S HN 0.164 nan 8.310 nan 0.000 0.458 32 T N 2.358 116.959 114.554 0.080 0.000 2.848 32 T HA 0.680 5.028 4.350 -0.003 0.000 0.285 32 T C -0.142 174.600 174.700 0.069 0.000 0.995 32 T CA -0.644 61.506 62.100 0.083 0.000 0.970 32 T CB 1.937 70.868 68.868 0.105 0.000 0.976 32 T HN 0.639 nan 8.240 nan 0.000 0.441 33 T N 0.251 114.842 114.554 0.063 0.000 2.901 33 T HA 0.797 5.146 4.350 -0.003 0.000 0.293 33 T C -1.463 173.209 174.700 -0.047 0.000 1.084 33 T CA -0.975 61.128 62.100 0.005 0.000 1.008 33 T CB 1.711 70.556 68.868 -0.039 0.000 1.170 33 T HN 0.394 nan 8.240 nan 0.000 0.509 34 L N 1.445 122.553 121.223 -0.192 0.000 2.404 34 L HA 0.712 5.050 4.340 -0.003 0.000 0.272 34 L C -0.763 175.917 176.870 -0.317 0.000 0.980 34 L CA -0.245 54.306 54.840 -0.482 0.000 0.836 34 L CB 1.909 43.549 42.059 -0.698 0.000 1.238 34 L HN 0.855 nan 8.230 nan 0.000 0.408 35 S N 2.587 118.107 115.700 -0.301 0.000 2.480 35 S HA 0.848 5.316 4.470 -0.003 0.000 0.286 35 S C -0.030 174.460 174.600 -0.182 0.000 1.180 35 S CA -0.309 57.778 58.200 -0.188 0.000 1.075 35 S CB 1.277 64.392 63.200 -0.141 0.000 0.996 35 S HN 0.823 nan 8.310 nan 0.000 0.487 36 T N -0.856 113.626 114.554 -0.120 0.000 2.831 36 T HA 0.842 5.190 4.350 -0.003 0.000 0.287 36 T C -0.731 173.939 174.700 -0.049 0.000 1.070 36 T CA -0.853 61.195 62.100 -0.087 0.000 1.010 36 T CB 1.472 70.291 68.868 -0.082 0.000 1.264 36 T HN 0.506 nan 8.240 nan 0.000 0.532 37 V N 0.981 120.871 119.914 -0.039 0.000 3.120 37 V HA 0.608 4.726 4.120 -0.003 0.000 0.303 37 V C -1.749 174.312 176.094 -0.055 0.000 1.238 37 V CA -0.698 61.585 62.300 -0.027 0.000 1.008 37 V CB 2.181 34.008 31.823 0.007 0.000 1.064 37 V HN 1.335 nan 8.190 nan 0.000 0.434 38 D N 3.892 124.251 120.400 -0.068 0.000 2.487 38 D HA 0.306 4.944 4.640 -0.003 0.000 0.262 38 D C 1.000 177.194 176.300 -0.177 0.000 1.130 38 D CA -0.270 53.669 54.000 -0.101 0.000 1.038 38 D CB 0.984 41.737 40.800 -0.079 0.000 1.142 38 D HN 0.659 nan 8.370 nan 0.000 0.575 39 R N -0.363 120.025 120.500 -0.187 0.000 2.200 39 R HA -0.071 4.267 4.340 -0.003 0.000 0.234 39 R C 0.465 176.531 176.300 -0.390 0.000 1.127 39 R CA 1.184 57.125 56.100 -0.266 0.000 0.989 39 R CB -0.680 29.518 30.300 -0.170 0.000 0.869 39 R HN 0.206 nan 8.270 nan 0.000 0.459 40 N N -0.625 117.924 118.700 -0.252 0.000 2.268 40 N HA 0.062 4.801 4.740 -0.003 0.000 0.204 40 N C -0.925 174.563 175.510 -0.037 0.000 1.124 40 N CA 0.015 52.971 53.050 -0.157 0.000 0.838 40 N CB 0.197 38.660 38.487 -0.039 0.000 0.994 40 N HN 0.261 nan 8.380 nan 0.000 0.489 41 Y N -3.044 117.248 120.300 -0.013 0.000 4.879 41 Y HA -0.299 4.250 4.550 -0.001 0.000 0.247 41 Y C 0.651 176.542 175.900 -0.014 0.000 0.985 41 Y CA 0.481 58.574 58.100 -0.012 0.000 2.000 41 Y CB -2.412 36.042 38.460 -0.009 0.000 1.519 41 Y HN 0.193 nan 8.280 nan 0.000 0.613 42 E N 0.856 121.096 120.200 0.066 0.000 2.257 42 E HA 0.573 4.921 4.350 -0.003 0.000 0.278 42 E C 0.085 176.698 176.600 0.021 0.000 1.049 42 E CA 0.228 56.651 56.400 0.039 0.000 0.876 42 E CB 0.908 30.616 29.700 0.012 0.000 1.035 42 E HN 0.297 nan 8.360 nan 0.000 0.419 43 V N 3.396 123.323 119.914 0.023 0.000 2.567 43 V HA 0.509 4.627 4.120 -0.003 0.000 0.289 43 V C 0.073 176.160 176.094 -0.013 0.000 1.049 43 V CA -0.837 61.467 62.300 0.006 0.000 0.969 43 V CB 1.514 33.344 31.823 0.012 0.000 0.995 43 V HN 0.888 nan 8.190 nan 0.000 0.471 44 N N 2.627 121.309 118.700 -0.029 0.000 2.312 44 N HA 0.696 5.434 4.740 -0.003 0.000 0.296 44 N C -1.409 174.067 175.510 -0.058 0.000 1.193 44 N CA -0.601 52.426 53.050 -0.039 0.000 0.773 44 N CB 2.098 40.560 38.487 -0.041 0.000 1.435 44 N HN 0.741 nan 8.380 nan 0.000 0.484 45 I N 0.707 121.241 120.570 -0.060 0.000 2.722 45 I HA 0.801 4.969 4.170 -0.003 0.000 0.295 45 I C -1.623 174.450 176.117 -0.073 0.000 1.161 45 I CA -0.592 60.662 61.300 -0.076 0.000 1.032 45 I CB 1.648 39.609 38.000 -0.064 0.000 1.244 45 I HN 0.689 nan 8.210 nan 0.000 0.421 46 A N 5.892 128.658 122.820 -0.090 0.000 2.572 46 A HA 0.690 5.008 4.320 -0.003 0.000 0.295 46 A C -1.531 176.004 177.584 -0.083 0.000 1.072 46 A CA -0.522 51.462 52.037 -0.088 0.000 0.691 46 A CB 1.733 20.670 19.000 -0.105 0.000 1.291 46 A HN 0.399 nan 8.150 nan 0.000 0.404 47 V N 2.752 122.622 119.914 -0.073 0.000 2.508 47 V HA 0.307 4.425 4.120 -0.003 0.000 0.281 47 V C -0.445 175.602 176.094 -0.078 0.000 1.041 47 V CA 0.184 62.454 62.300 -0.050 0.000 1.016 47 V CB 0.410 32.215 31.823 -0.030 0.000 0.984 47 V HN 0.557 nan 8.190 nan 0.000 0.478 48 I N 5.118 125.677 120.570 -0.019 0.000 2.531 48 I HA 0.248 4.416 4.170 -0.003 0.000 0.283 48 I C 0.581 176.742 176.117 0.074 0.000 1.083 48 I CA 0.001 61.301 61.300 0.000 0.000 1.071 48 I CB 1.605 39.643 38.000 0.064 0.000 1.210 48 I HN 0.701 nan 8.210 nan 0.000 0.450 49 S N 3.315 119.051 115.700 0.060 0.000 2.578 49 S HA 0.160 4.628 4.470 -0.003 0.000 0.228 49 S C 0.487 175.135 174.600 0.080 0.000 1.022 49 S CA -0.125 58.122 58.200 0.078 0.000 0.967 49 S CB 0.448 63.709 63.200 0.100 0.000 0.914 49 S HN 0.228 nan 8.310 nan 0.000 0.515 50 V N 3.689 123.675 119.914 0.121 0.000 2.149 50 V HA 0.417 4.535 4.120 -0.003 0.000 0.245 50 V C -0.338 175.802 176.094 0.077 0.000 1.349 50 V CA 0.169 62.544 62.300 0.125 0.000 1.289 50 V CB -0.895 31.058 31.823 0.217 0.000 1.401 50 V HN 0.465 nan 8.190 nan 0.000 0.501 51 L N 2.714 123.946 121.223 0.015 0.000 2.327 51 L HA 0.802 5.140 4.340 -0.003 0.000 0.258 51 L C -0.282 176.556 176.870 -0.053 0.000 1.024 51 L CA -0.566 54.248 54.840 -0.042 0.000 0.825 51 L CB 2.773 44.730 42.059 -0.169 0.000 1.386 51 L HN 0.449 nan 8.230 nan 0.000 0.417 55 G N 4.969 113.796 108.800 0.045 0.000 2.550 55 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.277 55 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.277 55 G C 0.054 174.971 174.900 0.029 0.000 1.190 55 G CA 0.796 45.918 45.100 0.038 0.000 0.971 55 G HN 0.673 nan 8.290 nan 0.000 0.559 56 D N 0.853 121.272 120.400 0.032 0.000 2.469 56 D HA 0.261 4.899 4.640 -0.003 0.000 0.213 56 D C 1.253 177.574 176.300 0.036 0.000 1.135 56 D CA 1.091 55.107 54.000 0.026 0.000 0.834 56 D CB 0.337 41.150 40.800 0.021 0.000 1.009 56 D HN 0.558 nan 8.370 nan 0.000 0.507 57 D N -1.137 119.292 120.400 0.047 0.000 2.520 57 D HA 0.072 4.711 4.640 -0.003 0.000 0.223 57 D C -0.030 176.311 176.300 0.068 0.000 1.186 57 D CA 0.026 54.060 54.000 0.057 0.000 0.821 57 D CB 0.356 41.190 40.800 0.057 0.000 1.072 57 D HN -0.254 nan 8.370 nan 0.000 0.518 58 T N 0.468 115.061 114.554 0.065 0.000 2.916 58 T HA 0.594 4.942 4.350 -0.003 0.000 0.298 58 T C -0.617 174.117 174.700 0.056 0.000 1.031 58 T CA -0.516 61.625 62.100 0.067 0.000 0.993 58 T CB 1.977 70.888 68.868 0.071 0.000 1.045 58 T HN 0.004 nan 8.240 nan 0.000 0.454 59 I N 3.665 124.292 120.570 0.094 0.000 2.498 59 I HA 0.554 4.722 4.170 -0.003 0.000 0.290 59 I C -0.415 175.810 176.117 0.179 0.000 1.032 59 I CA -1.162 60.176 61.300 0.064 0.000 1.073 59 I CB 1.738 39.689 38.000 -0.082 0.000 1.251 59 I HN 0.611 nan 8.210 nan 0.000 0.426 60 I N 3.546 124.172 120.570 0.093 0.000 2.648 60 I HA 0.824 4.993 4.170 -0.003 0.000 0.304 60 I C -0.767 175.436 176.117 0.143 0.000 1.009 60 I CA -0.465 60.893 61.300 0.097 0.000 1.114 60 I CB 2.070 40.092 38.000 0.037 0.000 1.293 60 I HN 0.662 nan 8.210 nan 0.000 0.449 61 C N 4.473 123.887 119.300 0.189 0.000 2.891 61 C HA 0.836 5.294 4.460 -0.003 0.000 0.342 61 C C 0.095 175.180 174.990 0.158 0.000 1.126 61 C CA -0.115 59.033 59.018 0.217 0.000 1.322 61 C CB 0.857 28.880 27.740 0.471 0.000 1.763 61 C HN 1.152 nan 8.230 nan 0.000 0.491 62 A N 5.731 128.637 122.820 0.143 0.000 2.362 62 A HA 0.665 4.983 4.320 -0.003 0.000 0.276 62 A C 0.168 177.842 177.584 0.149 0.000 1.153 62 A CA -0.127 52.002 52.037 0.153 0.000 0.813 62 A CB 0.297 19.423 19.000 0.210 0.000 1.081 62 A HN 0.865 nan 8.150 nan 0.000 0.507 63 R N 3.405 123.964 120.500 0.098 0.000 2.239 63 R HA 0.405 4.744 4.340 -0.003 0.000 0.332 63 R C -0.771 175.548 176.300 0.032 0.000 0.988 63 R CA -0.295 55.788 56.100 -0.029 0.000 0.859 63 R CB 0.128 30.384 30.300 -0.072 0.000 1.148 63 R HN 0.833 nan 8.270 nan 0.000 0.482 64 F N 1.276 121.182 119.950 -0.073 0.000 2.699 64 F HA 0.485 5.010 4.527 -0.002 0.000 0.295 64 F C 0.735 176.501 175.800 -0.057 0.000 1.052 64 F CA 0.109 58.086 58.000 -0.039 0.000 1.239 64 F CB 0.100 39.105 39.000 0.009 0.000 1.018 64 F HN 0.403 nan 8.300 nan 0.000 0.627 65 G N -0.092 108.362 108.800 -0.576 0.000 3.414 65 G HA2 0.427 4.386 3.960 -0.003 0.000 0.196 65 G HA3 0.427 4.386 3.960 -0.003 0.000 0.196 65 G C 0.505 175.226 174.900 -0.299 0.000 1.486 65 G CA -0.231 44.655 45.100 -0.357 0.000 0.811 65 G HN 0.899 nan 8.290 nan 0.000 0.704 66 A N 0.015 122.665 122.820 -0.283 0.000 2.511 66 A HA -0.162 4.157 4.320 -0.003 0.000 0.297 66 A C 1.250 178.799 177.584 -0.059 0.000 1.476 66 A CA 1.523 53.454 52.037 -0.177 0.000 0.757 66 A CB -1.634 17.239 19.000 -0.211 0.000 1.072 66 A HN 0.451 nan 8.150 nan 0.000 0.413 67 D N 0.033 120.412 120.400 -0.035 0.000 2.097 67 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 67 D C 1.779 178.124 176.300 0.075 0.000 0.989 67 D CA 1.806 55.829 54.000 0.037 0.000 0.827 67 D CB -0.029 40.784 40.800 0.022 0.000 0.966 67 D HN 0.695 nan 8.370 nan 0.000 0.456 68 K N 0.521 120.936 120.400 0.024 0.000 2.025 68 K HA -0.048 4.270 4.320 -0.003 0.000 0.207 68 K C 1.993 178.597 176.600 0.008 0.000 1.049 68 K CA 1.340 57.634 56.287 0.011 0.000 0.933 68 K CB -0.735 31.759 32.500 -0.009 0.000 0.714 68 K HN -0.033 nan 8.250 nan 0.000 0.438 69 T N 0.144 114.699 114.554 0.001 0.000 2.665 69 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 69 T C 1.474 176.202 174.700 0.047 0.000 1.035 69 T CA 1.844 63.942 62.100 -0.003 0.000 1.151 69 T CB -0.593 68.259 68.868 -0.027 0.000 0.862 69 T HN 0.336 nan 8.240 nan 0.000 0.438 70 Y N 1.931 122.205 120.300 -0.042 0.000 2.163 70 Y HA 0.032 4.580 4.550 -0.003 0.000 0.288 70 Y C 2.531 178.416 175.900 -0.025 0.000 1.136 70 Y CA 0.839 58.923 58.100 -0.027 0.000 1.147 70 Y CB -0.875 37.568 38.460 -0.029 0.000 0.987 70 Y HN 0.173 nan 8.280 nan 0.000 0.509 71 A N 0.672 123.456 122.820 -0.059 0.000 1.908 71 A HA -0.246 4.073 4.320 -0.003 0.000 0.218 71 A C 2.080 179.569 177.584 -0.158 0.000 1.181 71 A CA 2.009 53.960 52.037 -0.143 0.000 0.627 71 A CB -0.851 18.131 19.000 -0.029 0.000 0.818 71 A HN 0.595 nan 8.150 nan 0.000 0.445 72 N N 0.245 118.884 118.700 -0.102 0.000 2.084 72 N HA -0.112 4.626 4.740 -0.003 0.000 0.190 72 N C 1.657 177.101 175.510 -0.110 0.000 1.030 72 N CA 1.513 54.508 53.050 -0.091 0.000 0.849 72 N CB -0.612 37.838 38.487 -0.062 0.000 1.012 72 N HN 0.512 nan 8.380 nan 0.000 0.423 73 L N 0.911 122.066 121.223 -0.114 0.000 2.079 73 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 73 L C 2.018 178.786 176.870 -0.170 0.000 1.081 73 L CA 1.104 55.884 54.840 -0.099 0.000 0.752 73 L CB -0.289 41.743 42.059 -0.045 0.000 0.896 73 L HN 0.089 nan 8.230 nan 0.000 0.433 74 K N -0.006 120.221 120.400 -0.288 0.000 2.288 74 K HA -0.082 4.237 4.320 -0.003 0.000 0.201 74 K C 1.843 178.342 176.600 -0.167 0.000 1.048 74 K CA 0.935 57.060 56.287 -0.271 0.000 0.956 74 K CB -0.051 32.217 32.500 -0.387 0.000 0.746 74 K HN 0.470 nan 8.250 nan 0.000 0.461 75 E N -0.042 120.071 120.200 -0.145 0.000 2.060 75 E HA -0.078 4.270 4.350 -0.003 0.000 0.189 75 E C 1.677 178.220 176.600 -0.095 0.000 0.974 75 E CA 1.684 58.018 56.400 -0.110 0.000 0.808 75 E CB 0.236 29.872 29.700 -0.106 0.000 0.768 75 E HN 0.412 nan 8.360 nan 0.000 0.453 76 T N -4.354 110.148 114.554 -0.087 0.000 2.964 76 T HA 0.282 4.630 4.350 -0.003 0.000 0.249 76 T C 1.604 176.281 174.700 -0.039 0.000 1.000 76 T CA 0.554 62.615 62.100 -0.066 0.000 0.992 76 T CB 0.944 69.771 68.868 -0.068 0.000 1.087 76 T HN 0.270 nan 8.240 nan 0.000 0.489 77 G N 1.923 110.700 108.800 -0.037 0.000 2.184 77 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.264 77 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.264 77 G C -0.027 174.901 174.900 0.047 0.000 0.975 77 G CA 0.492 45.590 45.100 -0.004 0.000 0.642 77 G HN 0.700 nan 8.290 nan 0.000 0.536 78 K N 0.193 120.612 120.400 0.031 0.000 2.156 78 K HA 0.677 4.996 4.320 -0.003 0.000 0.254 78 K C 0.330 176.939 176.600 0.015 0.000 0.950 78 K CA -0.088 56.227 56.287 0.047 0.000 0.849 78 K CB 2.113 34.640 32.500 0.044 0.000 1.100 78 K HN 0.519 nan 8.250 nan 0.000 0.434 79 G N -0.154 108.641 108.800 -0.008 0.000 2.600 79 G HA2 0.495 4.453 3.960 -0.003 0.000 0.293 79 G HA3 0.495 4.453 3.960 -0.003 0.000 0.293 79 G C -1.956 172.830 174.900 -0.191 0.000 1.408 79 G CA -0.482 44.535 45.100 -0.139 0.000 0.782 79 G HN 0.376 nan 8.290 nan 0.000 0.482 80 V N 0.106 119.814 119.914 -0.343 0.000 2.655 80 V HA 0.727 4.845 4.120 -0.003 0.000 0.301 80 V C -1.214 174.603 176.094 -0.462 0.000 1.082 80 V CA -0.882 61.167 62.300 -0.419 0.000 0.899 80 V CB 0.952 32.457 31.823 -0.530 0.000 1.014 80 V HN 0.626 nan 8.190 nan 0.000 0.429 84 L N 4.808 125.996 121.223 -0.058 0.000 2.541 84 L HA 0.689 5.027 4.340 -0.003 0.000 0.266 84 L C -1.369 175.422 176.870 -0.132 0.000 0.966 84 L CA 0.083 54.877 54.840 -0.078 0.000 0.871 84 L CB 1.586 43.616 42.059 -0.049 0.000 1.232 84 L HN 0.622 nan 8.230 nan 0.000 0.408 85 L N 4.190 125.309 121.223 -0.174 0.000 2.295 85 L HA 0.777 5.115 4.340 -0.003 0.000 0.285 85 L C -0.135 176.658 176.870 -0.128 0.000 1.035 85 L CA -0.393 54.312 54.840 -0.224 0.000 0.806 85 L CB 1.918 43.780 42.059 -0.329 0.000 1.214 85 L HN 0.735 nan 8.230 nan 0.000 0.426 86 T N -1.854 112.638 114.554 -0.103 0.000 2.921 86 T HA 0.595 4.943 4.350 -0.003 0.000 0.297 86 T C -0.759 173.910 174.700 -0.051 0.000 1.013 86 T CA -0.661 61.402 62.100 -0.063 0.000 0.990 86 T CB 1.655 70.497 68.868 -0.044 0.000 1.023 86 T HN 0.542 nan 8.240 nan 0.000 0.447 87 D N 0.298 120.675 120.400 -0.038 0.000 2.440 87 D HA 0.615 5.253 4.640 -0.003 0.000 0.239 87 D C 0.775 177.066 176.300 -0.016 0.000 1.084 87 D CA -0.236 53.748 54.000 -0.025 0.000 0.843 87 D CB -0.058 nan 40.800 nan 0.000 1.097 87 D HN 1.721 nan 8.370 nan 0.000 0.531 88 N N 2.137 120.830 118.700 -0.011 0.000 2.725 88 N HA -0.073 4.665 4.740 -0.003 0.000 0.251 88 N C 0.715 176.220 175.510 -0.008 0.000 1.031 88 N CA 1.556 54.602 53.050 -0.007 0.000 0.720 88 N CB -2.175 nan 38.487 nan 0.000 0.930 88 N HN 1.401 nan 8.380 nan 0.000 0.543 89 D N -2.331 118.063 120.400 -0.011 0.000 2.689 89 D HA -0.159 4.479 4.640 -0.003 0.000 0.237 89 D C -0.149 176.144 176.300 -0.012 0.000 1.148 89 D CA 2.048 56.042 54.000 -0.011 0.000 0.656 89 D CB -0.621 40.174 40.800 -0.007 0.000 1.050 89 D HN 1.245 nan 8.370 nan 0.000 0.426 90 K N -0.009 120.381 120.400 -0.016 0.000 2.443 90 K HA 0.565 4.884 4.320 -0.003 0.000 0.252 90 K C -0.839 175.747 176.600 -0.023 0.000 0.933 90 K CA -0.731 55.547 56.287 -0.016 0.000 0.792 90 K CB 1.818 34.310 32.500 -0.014 0.000 1.185 90 K HN -0.028 nan 8.250 nan 0.000 0.425 91 S N 2.950 118.637 115.700 -0.021 0.000 2.533 91 S HA 0.169 4.637 4.470 -0.003 0.000 0.282 91 S C 0.383 174.964 174.600 -0.032 0.000 1.304 91 S CA 0.136 58.320 58.200 -0.027 0.000 1.063 91 S CB 0.566 63.754 63.200 -0.020 0.000 0.881 91 S HN 0.640 nan 8.310 nan 0.000 0.493 92 K N 2.626 122.998 120.400 -0.047 0.000 2.309 92 K HA 0.460 4.779 4.320 -0.003 0.000 0.210 92 K C -0.184 176.386 176.600 -0.051 0.000 1.114 92 K CA 0.489 56.745 56.287 -0.051 0.000 0.912 92 K CB 0.247 32.704 32.500 -0.071 0.000 1.198 92 K HN 0.749 nan 8.250 nan 0.000 0.471 93 D N -3.101 117.258 120.400 -0.069 0.000 2.804 93 D HA 0.546 5.184 4.640 -0.003 0.000 0.309 93 D C -1.242 175.016 176.300 -0.070 0.000 1.311 93 D CA 0.336 54.301 54.000 -0.058 0.000 0.765 93 D CB 1.191 41.958 40.800 -0.056 0.000 1.293 93 D HN 0.231 nan 8.370 nan 0.000 0.434 94 G N -0.706 108.065 108.800 -0.048 0.000 2.322 94 G HA2 0.537 4.495 3.960 -0.003 0.000 0.295 94 G HA3 0.537 4.495 3.960 -0.003 0.000 0.295 94 G C -2.032 172.856 174.900 -0.019 0.000 1.369 94 G CA -0.141 44.933 45.100 -0.043 0.000 0.821 94 G HN 0.730 nan 8.290 nan 0.000 0.536 95 I N -1.152 119.409 120.570 -0.014 0.000 2.984 95 I HA 0.738 4.906 4.170 -0.003 0.000 0.303 95 I C -1.186 174.922 176.117 -0.015 0.000 1.381 95 I CA -0.885 60.413 61.300 -0.003 0.000 0.988 95 I CB 2.349 40.349 38.000 -0.001 0.000 1.307 95 I HN 0.623 nan 8.210 nan 0.000 0.460 96 R N 4.178 124.672 120.500 -0.010 0.000 2.439 96 R HA 0.779 5.118 4.340 -0.003 0.000 0.310 96 R C -1.693 174.564 176.300 -0.072 0.000 0.955 96 R CA -0.831 55.215 56.100 -0.090 0.000 0.853 96 R CB 2.089 32.327 30.300 -0.103 0.000 1.171 96 R HN 0.360 nan 8.270 nan 0.000 0.449 97 V N 4.586 124.426 119.914 -0.124 0.000 2.350 97 V HA 0.314 4.432 4.120 -0.003 0.000 0.285 97 V C -0.917 175.127 176.094 -0.084 0.000 1.014 97 V CA -0.942 61.349 62.300 -0.014 0.000 0.831 97 V CB 0.884 32.719 31.823 0.019 0.000 1.000 97 V HN 0.594 nan 8.190 nan 0.000 0.433 98 Y N 4.197 124.524 120.300 0.044 0.000 2.316 98 Y HA 0.628 5.176 4.550 -0.004 0.000 0.331 98 Y C 0.442 176.367 175.900 0.041 0.000 1.083 98 Y CA -0.542 57.573 58.100 0.024 0.000 1.206 98 Y CB 1.621 40.092 38.460 0.017 0.000 1.195 98 Y HN 0.563 nan 8.280 nan 0.000 0.497 99 V N -0.588 119.413 119.914 0.145 0.000 3.160 99 V HA 0.736 4.855 4.120 -0.003 0.000 0.310 99 V C -0.994 175.207 176.094 0.179 0.000 1.181 99 V CA -1.224 61.167 62.300 0.152 0.000 1.047 99 V CB 2.485 34.355 31.823 0.078 0.000 1.068 99 V HN 0.725 nan 8.190 nan 0.000 0.441 100 E N 1.207 121.552 120.200 0.242 0.000 2.272 100 E HA 0.490 4.838 4.350 -0.003 0.000 0.269 100 E C -1.569 175.179 176.600 0.247 0.000 0.877 100 E CA -0.956 55.566 56.400 0.204 0.000 0.755 100 E CB 2.750 32.520 29.700 0.117 0.000 1.192 100 E HN 0.745 nan 8.360 nan 0.000 0.422 101 L N 2.362 123.684 121.223 0.164 0.000 2.477 101 L HA 0.058 4.396 4.340 -0.003 0.000 0.272 101 L C 0.488 177.312 176.870 -0.078 0.000 1.157 101 L CA 1.028 55.829 54.840 -0.065 0.000 0.889 101 L CB 0.724 42.704 42.059 -0.132 0.000 1.158 101 L HN 0.511 nan 8.230 nan 0.000 0.473 102 S N 3.213 118.836 115.700 -0.129 0.000 2.502 102 S HA 0.549 5.018 4.470 -0.003 0.000 0.228 102 S C 0.240 174.782 174.600 -0.097 0.000 1.061 102 S CA 0.377 58.529 58.200 -0.081 0.000 0.935 102 S CB 0.278 63.441 63.200 -0.062 0.000 0.809 102 S HN 0.816 nan 8.310 nan 0.000 0.510 103 A N 0.987 123.712 122.820 -0.158 0.000 2.594 103 A HA 0.624 4.942 4.320 -0.003 0.000 0.295 103 A C -2.147 175.362 177.584 -0.123 0.000 1.071 103 A CA -0.547 51.426 52.037 -0.107 0.000 0.685 103 A CB 1.433 20.393 19.000 -0.068 0.000 1.285 103 A HN 0.058 nan 8.150 nan 0.000 0.405 104 D N 1.697 122.072 120.400 -0.041 0.000 2.440 104 D HA 0.581 5.220 4.640 -0.003 0.000 0.252 104 D C -1.163 175.166 176.300 0.049 0.000 1.180 104 D CA 0.075 54.087 54.000 0.020 0.000 0.894 104 D CB 0.391 41.233 40.800 0.071 0.000 1.111 104 D HN 0.445 nan 8.370 nan 0.000 0.544 105 L N 2.527 123.796 121.223 0.076 0.000 2.341 105 L HA 0.445 4.783 4.340 -0.003 0.000 0.267 105 L C 0.690 177.609 176.870 0.081 0.000 1.009 105 L CA -0.783 54.104 54.840 0.078 0.000 0.819 105 L CB 2.143 44.276 42.059 0.122 0.000 1.323 105 L HN 0.142 nan 8.230 nan 0.000 0.425 106 Q N 0.214 119.941 119.800 -0.122 0.000 2.217 106 Q HA 0.162 4.500 4.340 -0.003 0.000 0.217 106 Q C -0.738 174.570 176.000 -1.153 0.000 0.844 106 Q CA 0.082 55.597 55.803 -0.479 0.000 0.957 106 Q CB 0.852 29.422 28.738 -0.281 0.000 1.127 106 Q HN 0.676 nan 8.270 nan 0.000 0.503 107 E N -2.717 117.121 120.200 -0.603 0.000 2.447 107 E HA 0.694 5.042 4.350 -0.003 0.000 0.279 107 E C -0.312 176.271 176.600 -0.028 0.000 1.053 107 E CA -0.995 55.150 56.400 -0.425 0.000 0.840 107 E CB 0.931 30.464 29.700 -0.277 0.000 1.409 107 E HN 0.013 nan 8.360 nan 0.000 0.461 108 G N 0.609 109.438 108.800 0.048 0.000 2.525 108 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.685 108 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.685 108 G C 0.521 175.477 174.900 0.093 0.000 1.290 108 G CA 0.079 45.217 45.100 0.063 0.000 0.915 108 G HN 0.871 nan 8.290 nan 0.000 0.548 109 E N -0.867 119.317 120.200 -0.027 0.000 2.070 109 E HA -0.261 4.087 4.350 -0.003 0.000 0.197 109 E C 1.874 178.463 176.600 -0.020 0.000 1.004 109 E CA 2.118 58.467 56.400 -0.085 0.000 0.805 109 E CB -0.282 29.277 29.700 -0.235 0.000 0.744 109 E HN 0.607 nan 8.360 nan 0.000 0.451 110 Y N 0.096 120.453 120.300 0.094 0.000 2.145 110 Y HA -0.137 4.411 4.550 -0.002 0.000 0.286 110 Y C 2.262 178.231 175.900 0.116 0.000 1.145 110 Y CA 1.262 59.416 58.100 0.091 0.000 1.148 110 Y CB -0.904 37.609 38.460 0.088 0.000 0.981 110 Y HN 0.114 nan 8.280 nan 0.000 0.507 111 F N 1.224 121.286 119.950 0.186 0.000 2.095 111 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 111 F C 1.940 177.787 175.800 0.078 0.000 1.104 111 F CA 1.921 59.988 58.000 0.112 0.000 1.232 111 F CB -0.331 38.719 39.000 0.082 0.000 0.987 111 F HN -0.011 nan 8.300 nan 0.000 0.475 112 D N -0.101 120.436 120.400 0.228 0.000 2.117 112 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 112 D C 2.267 178.574 176.300 0.010 0.000 0.987 112 D CA 1.245 55.307 54.000 0.102 0.000 0.829 112 D CB -0.430 40.438 40.800 0.113 0.000 0.961 112 D HN 0.135 nan 8.370 nan 0.000 0.460 113 R N 0.649 121.172 120.500 0.038 0.000 2.080 113 R HA -0.084 4.255 4.340 -0.003 0.000 0.236 113 R C 2.132 178.431 176.300 -0.003 0.000 1.137 113 R CA 0.872 56.988 56.100 0.028 0.000 0.943 113 R CB -1.012 29.330 30.300 0.070 0.000 0.846 113 R HN 0.138 nan 8.270 nan 0.000 0.431 114 I N 1.054 121.617 120.570 -0.012 0.000 2.493 114 I HA -0.194 3.974 4.170 -0.003 0.000 0.254 114 I C 2.197 178.246 176.117 -0.113 0.000 1.160 114 I CA 1.315 62.589 61.300 -0.043 0.000 1.445 114 I CB -0.379 37.605 38.000 -0.026 0.000 1.086 114 I HN 0.102 nan 8.210 nan 0.000 0.433 115 K N 0.258 120.536 120.400 -0.205 0.000 2.025 115 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 115 K C 2.478 179.014 176.600 -0.106 0.000 1.049 115 K CA 1.789 57.942 56.287 -0.223 0.000 0.933 115 K CB -0.487 31.837 32.500 -0.294 0.000 0.714 115 K HN 0.433 nan 8.250 nan 0.000 0.438 116 K N -0.016 120.342 120.400 -0.070 0.000 2.044 116 K HA -0.119 4.199 4.320 -0.003 0.000 0.210 116 K C 2.503 179.081 176.600 -0.036 0.000 1.049 116 K CA 2.065 58.328 56.287 -0.040 0.000 0.927 116 K CB -0.706 31.780 32.500 -0.023 0.000 0.713 116 K HN 0.629 nan 8.250 nan 0.000 0.443 117 R N 0.185 120.665 120.500 -0.033 0.000 2.080 117 R HA -0.106 4.233 4.340 -0.003 0.000 0.236 117 R C 2.409 178.695 176.300 -0.023 0.000 1.137 117 R CA 1.911 57.998 56.100 -0.022 0.000 0.943 117 R CB -0.558 29.736 30.300 -0.011 0.000 0.846 117 R HN 0.254 nan 8.270 nan 0.000 0.431 118 L N 1.709 122.912 121.223 -0.033 0.000 2.127 118 L HA -0.180 4.158 4.340 -0.003 0.000 0.211 118 L C 1.241 178.081 176.870 -0.050 0.000 1.089 118 L CA 1.931 56.747 54.840 -0.041 0.000 0.757 118 L CB -0.603 41.413 42.059 -0.072 0.000 0.899 118 L HN 0.212 nan 8.230 nan 0.000 0.434 119 D N -0.152 120.218 120.400 -0.050 0.000 2.182 119 D HA -0.151 4.487 4.640 -0.003 0.000 0.201 119 D C 1.052 177.329 176.300 -0.038 0.000 0.986 119 D CA 1.062 55.036 54.000 -0.043 0.000 0.847 119 D CB -0.291 40.487 40.800 -0.037 0.000 0.942 119 D HN 0.428 nan 8.370 nan 0.000 0.467 120 N N 0.215 118.895 118.700 -0.034 0.000 2.346 120 N HA 0.042 4.781 4.740 -0.003 0.000 0.225 120 N C -0.345 175.144 175.510 -0.035 0.000 1.144 120 N CA 0.215 53.245 53.050 -0.033 0.000 0.837 120 N CB 0.575 39.044 38.487 -0.029 0.000 1.069 120 N HN 0.039 nan 8.380 nan 0.000 0.487 121 T N -1.497 113.034 114.554 -0.039 0.000 2.926 121 T HA 0.243 4.591 4.350 -0.003 0.000 0.289 121 T C 1.331 175.964 174.700 -0.110 0.000 1.054 121 T CA -0.528 61.544 62.100 -0.046 0.000 1.015 121 T CB 1.836 70.719 68.868 0.025 0.000 1.167 121 T HN -0.086 nan 8.240 nan 0.000 0.526 122 T N 0.641 115.056 114.554 -0.232 0.000 2.881 122 T HA -0.066 4.282 4.350 -0.003 0.000 0.270 122 T C 0.894 175.389 174.700 -0.342 0.000 1.068 122 T CA 1.451 63.345 62.100 -0.343 0.000 1.131 122 T CB -0.377 68.173 68.868 -0.529 0.000 0.871 122 T HN 0.560 nan 8.240 nan 0.000 0.479 123 Y N 1.807 122.085 120.300 -0.037 0.000 2.462 123 Y HA 0.087 4.635 4.550 -0.003 0.000 0.293 123 Y C 2.174 178.010 175.900 -0.108 0.000 1.195 123 Y CA -0.634 57.419 58.100 -0.078 0.000 1.276 123 Y CB -0.901 37.191 38.460 -0.612 0.000 1.082 123 Y HN 0.148 nan 8.280 nan 0.000 0.514 124 K N -1.060 119.337 120.400 -0.005 0.000 2.089 124 K HA -0.240 4.078 4.320 -0.003 0.000 0.210 124 K C 1.310 177.891 176.600 -0.032 0.000 1.048 124 K CA 1.921 58.186 56.287 -0.038 0.000 0.926 124 K CB -1.003 31.470 32.500 -0.045 0.000 0.714 124 K HN 0.388 nan 8.250 nan 0.000 0.448 125 N N 0.122 118.803 118.700 -0.032 0.000 2.459 125 N HA 0.161 4.899 4.740 -0.003 0.000 0.181 125 N C -0.281 175.128 175.510 -0.168 0.000 1.046 125 N CA 0.308 53.290 53.050 -0.115 0.000 0.904 125 N CB -0.460 37.917 38.487 -0.184 0.000 0.964 125 N HN 0.416 nan 8.380 nan 0.000 0.444 126 F N 2.438 122.328 119.950 -0.100 0.000 2.467 126 F HA 0.225 4.750 4.527 -0.003 0.000 0.362 126 F C -1.519 174.239 175.800 -0.071 0.000 1.090 126 F CA -2.162 55.795 58.000 -0.072 0.000 1.202 126 F CB 0.330 39.252 39.000 -0.131 0.000 1.113 126 F HN -0.087 nan 8.300 nan 0.000 0.541 127 P HA 0.039 nan 4.420 nan 0.000 0.271 127 P C -0.654 176.746 177.300 0.166 0.000 1.216 127 P CA -0.381 62.788 63.100 0.116 0.000 0.776 127 P CB 1.173 32.931 31.700 0.097 0.000 0.881 128 L N 4.008 125.304 121.223 0.123 0.000 2.363 128 L HA 0.109 4.447 4.340 -0.003 0.000 0.286 128 L C 1.344 178.329 176.870 0.192 0.000 1.106 128 L CA 0.525 55.445 54.840 0.133 0.000 0.859 128 L CB -0.243 41.802 42.059 -0.024 0.000 1.223 128 L HN 0.284 nan 8.230 nan 0.000 0.446 129 K N 2.659 123.149 120.400 0.149 0.000 2.186 129 K HA 0.129 4.447 4.320 -0.003 0.000 0.202 129 K C -0.212 176.438 176.600 0.084 0.000 1.052 129 K CA 0.739 57.076 56.287 0.082 0.000 0.965 129 K CB 0.150 32.636 32.500 -0.022 0.000 0.746 129 K HN 0.648 nan 8.250 nan 0.000 0.457 130 N N -1.269 117.490 118.700 0.099 0.000 2.484 130 N HA 0.140 4.878 4.740 -0.003 0.000 0.269 130 N C -1.910 173.706 175.510 0.176 0.000 1.237 130 N CA -0.691 52.437 53.050 0.130 0.000 0.838 130 N CB 1.927 40.409 38.487 -0.008 0.000 1.593 130 N HN -0.023 nan 8.380 nan 0.000 0.485 131 C N 2.365 121.814 119.300 0.249 0.000 2.264 131 C HA 0.581 5.040 4.460 -0.003 0.000 0.324 131 C C -0.690 174.341 174.990 0.069 0.000 1.267 131 C CA -0.665 58.457 59.018 0.173 0.000 1.618 131 C CB -1.443 26.464 27.740 0.278 0.000 2.278 131 C HN 0.593 nan 8.230 nan 0.000 0.499 132 L N 6.830 128.053 121.223 0.001 0.000 2.276 132 L HA 0.555 4.893 4.340 -0.003 0.000 0.286 132 L C -0.256 176.412 176.870 -0.336 0.000 1.061 132 L CA -0.422 54.301 54.840 -0.195 0.000 0.807 132 L CB 1.392 43.316 42.059 -0.226 0.000 1.177 132 L HN 0.386 nan 8.230 nan 0.000 0.429 133 V N 3.820 123.459 119.914 -0.459 0.000 2.384 133 V HA 0.416 4.534 4.120 -0.003 0.000 0.287 133 V C -0.325 175.495 176.094 -0.457 0.000 1.020 133 V CA -0.395 61.642 62.300 -0.438 0.000 0.850 133 V CB 1.143 32.658 31.823 -0.513 0.000 0.987 133 V HN 0.374 nan 8.190 nan 0.000 0.436 134 F N 2.981 122.898 119.950 -0.055 0.000 2.492 134 F HA 0.563 5.088 4.527 -0.003 0.000 0.327 134 F C 0.310 176.112 175.800 0.002 0.000 1.079 134 F CA -0.756 57.253 58.000 0.015 0.000 0.967 134 F CB 1.697 40.770 39.000 0.121 0.000 1.169 134 F HN 0.308 nan 8.300 nan 0.000 0.472 135 K N 3.485 124.018 120.400 0.221 0.000 2.183 135 K HA 0.530 4.848 4.320 -0.003 0.000 0.274 135 K C -0.858 175.840 176.600 0.164 0.000 1.009 135 K CA -0.412 55.960 56.287 0.142 0.000 0.888 135 K CB 0.775 33.332 32.500 0.096 0.000 1.078 135 K HN 0.664 nan 8.250 nan 0.000 0.459 136 I N 4.893 125.538 120.570 0.126 0.000 2.416 136 I HA -0.014 4.155 4.170 -0.003 0.000 0.288 136 I C 0.836 177.016 176.117 0.105 0.000 1.051 136 I CA -0.324 61.046 61.300 0.117 0.000 1.375 136 I CB 1.505 39.557 38.000 0.085 0.000 1.407 136 I HN 0.540 nan 8.210 nan 0.000 0.516 137 V N 5.556 125.543 119.914 0.122 0.000 3.379 137 V HA 0.169 4.287 4.120 -0.003 0.000 0.249 137 V C 0.370 176.510 176.094 0.076 0.000 1.184 137 V CA 0.685 63.041 62.300 0.094 0.000 1.106 137 V CB 0.196 32.079 31.823 0.099 0.000 0.826 137 V HN 0.770 nan 8.190 nan 0.000 0.465 138 K N -0.155 120.319 120.400 0.122 0.000 2.598 138 K HA 0.483 4.801 4.320 -0.003 0.000 0.271 138 K C -2.220 174.511 176.600 0.219 0.000 0.947 138 K CA -0.577 55.768 56.287 0.096 0.000 0.854 138 K CB 2.123 34.591 32.500 -0.054 0.000 1.401 138 K HN 0.063 nan 8.250 nan 0.000 0.415 139 I N 4.769 125.433 120.570 0.158 0.000 2.478 139 I HA 0.396 4.565 4.170 -0.003 0.000 0.287 139 I C -0.877 175.330 176.117 0.150 0.000 1.042 139 I CA -0.830 60.570 61.300 0.168 0.000 1.067 139 I CB 1.634 39.684 38.000 0.083 0.000 1.233 139 I HN 0.394 nan 8.210 nan 0.000 0.431 140 L N 7.008 128.354 121.223 0.206 0.000 2.333 140 L HA 0.634 4.972 4.340 -0.003 0.000 0.263 140 L C -2.449 174.483 176.870 0.103 0.000 1.014 140 L CA -1.945 52.987 54.840 0.153 0.000 0.820 140 L CB 2.422 44.605 42.059 0.207 0.000 1.352 140 L HN 0.249 nan 8.230 nan 0.000 0.421 141 P HA 0.078 nan 4.420 nan 0.000 0.273 141 P C 0.867 178.196 177.300 0.048 0.000 1.250 141 P CA -0.440 62.688 63.100 0.047 0.000 0.793 141 P CB 0.747 32.472 31.700 0.041 0.000 1.011 142 V N -0.325 119.605 119.914 0.027 0.000 2.252 142 V HA -0.187 3.932 4.120 -0.003 0.000 0.249 142 V C 1.181 177.292 176.094 0.027 0.000 1.056 142 V CA 2.715 65.026 62.300 0.018 0.000 1.022 142 V CB -0.814 31.010 31.823 0.001 0.000 0.641 142 V HN 0.829 nan 8.190 nan 0.000 0.445 143 S N -1.763 113.954 115.700 0.027 0.000 2.541 143 S HA 0.624 5.092 4.470 -0.003 0.000 0.280 143 S C -0.785 173.835 174.600 0.034 0.000 1.112 143 S CA -0.678 57.540 58.200 0.029 0.000 0.925 143 S CB 1.988 65.200 63.200 0.019 0.000 1.067 143 S HN 0.116 nan 8.310 nan 0.000 0.479 144 L N 2.069 123.314 121.223 0.037 0.000 2.984 144 L HA 0.400 4.738 4.340 -0.003 0.000 0.246 144 L C -0.296 176.592 176.870 0.030 0.000 1.268 144 L CA -0.354 54.510 54.840 0.039 0.000 1.054 144 L CB 0.351 42.436 42.059 0.044 0.000 1.393 144 L HN 0.579 nan 8.230 nan 0.000 0.532 145 L N 1.595 122.832 121.223 0.024 0.000 2.410 145 L HA 0.384 4.723 4.340 -0.003 0.000 0.273 145 L C 0.729 177.610 176.870 0.017 0.000 1.144 145 L CA 0.752 55.602 54.840 0.017 0.000 0.863 145 L CB 0.435 42.502 42.059 0.014 0.000 1.140 145 L HN 0.303 nan 8.230 nan 0.000 0.463 146 R N 0.000 120.508 120.500 0.013 0.000 2.786 146 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 146 R CA 0.000 56.107 56.100 0.011 0.000 0.921 146 R CB 0.000 30.305 30.300 0.008 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535