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 3jtd_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLSQDEIDD LKDVFELFAF WDGRDGAVDA FKLGDVCRCL GINPRNEDVF DATA SEQUENCE AVGGTHKMGE KSLPFEEFLP AYEGLMDCEQ GTFADYMEAF KTFDREGQGF DATA SEQUENCE ISGAELRHVL TALGERLSDE DVDEIIKLTD LQEDLEGNVK YEDFVKKVMA DATA SEQUENCE GPYPDK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 K N -0.716 119.688 120.400 0.007 0.000 2.308 2 K HA 0.232 5.271 4.320 1.197 0.000 0.197 2 K C 0.571 177.182 176.600 0.018 0.000 1.049 2 K CA -0.194 56.098 56.287 0.008 0.000 0.991 2 K CB 0.412 32.912 32.500 -0.000 0.000 0.836 2 K HN -0.007 nan 8.250 nan 0.000 0.500 3 L N 3.663 124.902 121.223 0.025 0.000 2.369 3 L HA 0.110 5.168 4.340 1.197 0.000 0.279 3 L C 0.077 176.969 176.870 0.036 0.000 1.108 3 L CA 0.031 54.897 54.840 0.043 0.000 0.852 3 L CB 0.917 43.008 42.059 0.053 0.000 1.169 3 L HN 0.391 nan 8.230 nan 0.000 0.452 4 S N 3.182 118.904 115.700 0.037 0.000 2.596 4 S HA 0.056 5.244 4.470 1.197 0.000 0.260 4 S C 0.859 175.480 174.600 0.034 0.000 1.336 4 S CA 0.022 58.240 58.200 0.030 0.000 0.993 4 S CB 0.755 63.972 63.200 0.028 0.000 0.923 4 S HN 0.698 nan 8.310 nan 0.000 0.567 5 Q N 0.380 120.197 119.800 0.028 0.000 2.297 5 Q HA -0.059 4.999 4.340 1.197 0.000 0.204 5 Q C 0.914 176.931 176.000 0.028 0.000 0.962 5 Q CA 1.988 57.807 55.803 0.028 0.000 0.879 5 Q CB -0.241 28.509 28.738 0.020 0.000 0.947 5 Q HN 0.859 nan 8.270 nan 0.000 0.462 6 D N -0.844 119.572 120.400 0.026 0.000 2.346 6 D HA -0.058 5.300 4.640 1.197 0.000 0.206 6 D C 1.000 177.319 176.300 0.032 0.000 1.001 6 D CA 0.319 54.333 54.000 0.025 0.000 0.871 6 D CB -0.098 40.714 40.800 0.020 0.000 0.943 6 D HN 0.432 nan 8.370 nan 0.000 0.518 7 E N 0.609 120.833 120.200 0.039 0.000 2.152 7 E HA -0.002 5.066 4.350 1.197 0.000 0.192 7 E C 2.160 178.788 176.600 0.047 0.000 0.983 7 E CA 0.232 56.659 56.400 0.045 0.000 0.818 7 E CB 0.197 29.932 29.700 0.057 0.000 0.758 7 E HN 0.244 nan 8.360 nan 0.000 0.467 8 I N 1.802 122.407 120.570 0.058 0.000 2.286 8 I HA -0.225 4.663 4.170 1.197 0.000 0.248 8 I C 1.488 177.663 176.117 0.097 0.000 1.115 8 I CA 1.205 62.561 61.300 0.094 0.000 1.392 8 I CB -0.438 37.618 38.000 0.093 0.000 1.065 8 I HN 0.069 nan 8.210 nan 0.000 0.418 9 D N 0.566 120.995 120.400 0.049 0.000 2.323 9 D HA -0.105 5.253 4.640 1.197 0.000 0.209 9 D C 1.543 177.863 176.300 0.034 0.000 0.973 9 D CA 0.729 54.741 54.000 0.021 0.000 0.874 9 D CB -0.059 40.743 40.800 0.004 0.000 0.930 9 D HN 0.294 nan 8.370 nan 0.000 0.521 10 D N 0.266 120.693 120.400 0.045 0.000 2.183 10 D HA -0.064 5.295 4.640 1.197 0.000 0.203 10 D C 2.113 178.457 176.300 0.073 0.000 0.969 10 D CA 0.240 54.269 54.000 0.049 0.000 0.842 10 D CB 0.084 40.908 40.800 0.040 0.000 0.957 10 D HN 0.124 nan 8.370 nan 0.000 0.484 11 L N 0.992 122.268 121.223 0.089 0.000 2.072 11 L HA -0.064 4.994 4.340 1.197 0.000 0.205 11 L C 2.175 179.226 176.870 0.301 0.000 1.079 11 L CA 1.415 56.364 54.840 0.181 0.000 0.752 11 L CB -0.278 41.891 42.059 0.183 0.000 0.906 11 L HN -0.115 nan 8.230 nan 0.000 0.436 12 K N -0.489 120.008 120.400 0.163 0.000 2.152 12 K HA -0.194 4.844 4.320 1.197 0.000 0.206 12 K C 1.534 178.173 176.600 0.065 0.000 1.048 12 K CA 1.431 57.682 56.287 -0.061 0.000 0.933 12 K CB -0.146 32.212 32.500 -0.237 0.000 0.721 12 K HN 0.347 nan 8.250 nan 0.000 0.447 13 D N 0.018 120.472 120.400 0.090 0.000 2.120 13 D HA -0.090 5.269 4.640 1.197 0.000 0.202 13 D C 1.957 178.349 176.300 0.154 0.000 0.972 13 D CA 0.751 54.806 54.000 0.092 0.000 0.837 13 D CB -0.228 40.610 40.800 0.062 0.000 0.989 13 D HN -0.106 nan 8.370 nan 0.000 0.469 14 V N 0.964 120.995 119.914 0.194 0.000 2.407 14 V HA -0.213 4.625 4.120 1.197 0.000 0.248 14 V C 2.155 178.445 176.094 0.327 0.000 1.055 14 V CA 1.139 63.597 62.300 0.264 0.000 1.049 14 V CB -0.518 31.436 31.823 0.220 0.000 0.662 14 V HN 0.081 nan 8.190 nan 0.000 0.455 15 F N 1.107 121.108 119.950 0.084 0.000 2.095 15 F HA -0.173 5.079 4.527 1.207 0.000 0.298 15 F C 2.510 178.368 175.800 0.096 0.000 1.104 15 F CA 1.884 59.878 58.000 -0.009 0.000 1.232 15 F CB -0.103 38.917 39.000 0.034 0.000 0.987 15 F HN 0.118 nan 8.300 nan 0.000 0.475 16 E N 0.126 120.471 120.200 0.242 0.000 2.150 16 E HA -0.185 4.884 4.350 1.197 0.000 0.193 16 E C 2.189 178.848 176.600 0.099 0.000 0.985 16 E CA 0.893 57.371 56.400 0.130 0.000 0.814 16 E CB -0.671 29.094 29.700 0.109 0.000 0.752 16 E HN 0.414 nan 8.360 nan 0.000 0.466 17 L N -0.234 121.070 121.223 0.135 0.000 2.093 17 L HA -0.083 4.976 4.340 1.197 0.000 0.208 17 L C 1.972 178.939 176.870 0.162 0.000 1.085 17 L CA 1.471 56.370 54.840 0.099 0.000 0.755 17 L CB -0.494 41.604 42.059 0.066 0.000 0.904 17 L HN -0.057 nan 8.230 nan 0.000 0.435 18 F N -0.440 119.549 119.950 0.065 0.000 2.293 18 F HA 0.032 5.300 4.527 1.235 0.000 0.297 18 F C 2.466 178.247 175.800 -0.031 0.000 1.089 18 F CA 0.976 59.003 58.000 0.045 0.000 1.377 18 F CB -0.946 37.992 39.000 -0.104 0.000 1.051 18 F HN 0.156 nan 8.300 nan 0.000 0.511 19 A N -0.262 122.549 122.820 -0.016 0.000 1.933 19 A HA -0.230 4.809 4.320 1.197 0.000 0.218 19 A C 2.078 179.658 177.584 -0.006 0.000 1.175 19 A CA 1.400 53.365 52.037 -0.119 0.000 0.628 19 A CB -1.363 17.521 19.000 -0.194 0.000 0.814 19 A HN 0.443 nan 8.150 nan 0.000 0.444 20 F N -1.250 118.630 119.950 -0.116 0.000 2.186 20 F HA -0.134 5.007 4.527 1.023 0.000 0.299 20 F C 1.769 177.411 175.800 -0.264 0.000 1.090 20 F CA 1.469 59.332 58.000 -0.229 0.000 1.307 20 F CB -0.254 38.537 39.000 -0.347 0.000 1.019 20 F HN 0.358 nan 8.300 nan 0.000 0.489 21 W N 0.317 121.627 121.300 0.018 0.000 3.047 21 W HA 0.031 4.768 4.660 0.129 0.000 0.250 21 W C 1.097 177.556 176.519 -0.101 0.000 1.314 21 W CA -0.043 57.259 57.345 -0.073 0.000 1.540 21 W CB 0.023 29.481 29.460 -0.003 0.000 1.127 21 W HN -0.138 nan 8.180 nan 0.000 0.679 22 D N -0.050 120.408 120.400 0.097 0.000 2.370 22 D HA 0.133 5.491 4.640 1.197 0.000 0.230 22 D C 1.060 177.352 176.300 -0.014 0.000 1.143 22 D CA 0.509 54.545 54.000 0.061 0.000 0.834 22 D CB -0.274 40.554 40.800 0.046 0.000 0.944 22 D HN 0.041 nan 8.370 nan 0.000 0.504 23 G N 2.480 111.225 108.800 -0.091 0.000 2.387 23 G HA2 -0.323 4.355 3.960 1.197 0.000 0.270 23 G HA3 -0.323 4.355 3.960 1.197 0.000 0.270 23 G C 0.219 175.060 174.900 -0.099 0.000 0.957 23 G CA -0.097 44.932 45.100 -0.117 0.000 1.352 23 G HN 0.371 nan 8.290 nan 0.000 0.457 24 R N 1.135 121.546 120.500 -0.149 0.000 2.489 24 R HA 0.300 5.359 4.340 1.197 0.000 0.287 24 R C 0.220 176.483 176.300 -0.062 0.000 1.053 24 R CA 0.780 56.814 56.100 -0.111 0.000 1.036 24 R CB 0.375 30.572 30.300 -0.171 0.000 0.966 24 R HN 0.537 nan 8.270 nan 0.000 0.432 25 D N 2.908 123.293 120.400 -0.025 0.000 2.783 25 D HA 0.088 5.447 4.640 1.197 0.000 0.306 25 D C 0.418 176.736 176.300 0.031 0.000 1.633 25 D CA 0.207 54.208 54.000 0.002 0.000 0.796 25 D CB -0.010 40.794 40.800 0.007 0.000 1.230 25 D HN 0.804 nan 8.370 nan 0.000 0.441 26 G N 0.148 108.966 108.800 0.030 0.000 2.289 26 G HA2 0.190 4.868 3.960 1.197 0.000 0.280 26 G HA3 0.190 4.868 3.960 1.197 0.000 0.280 26 G C 0.184 175.158 174.900 0.124 0.000 1.089 26 G CA 0.167 45.316 45.100 0.081 0.000 0.939 26 G HN 1.030 nan 8.290 nan 0.000 0.499 27 A N -1.486 121.355 122.820 0.035 0.000 2.594 27 A HA 0.964 6.002 4.320 1.197 0.000 0.291 27 A C -0.756 176.772 177.584 -0.094 0.000 1.105 27 A CA -0.285 51.779 52.037 0.045 0.000 0.694 27 A CB 2.261 21.308 19.000 0.079 0.000 1.291 27 A HN 1.432 nan 8.150 nan 0.000 0.410 28 V N 1.504 121.369 119.914 -0.082 0.000 2.577 28 V HA 0.314 5.152 4.120 1.197 0.000 0.303 28 V C -0.885 175.210 176.094 0.001 0.000 1.042 28 V CA -0.678 61.538 62.300 -0.140 0.000 0.872 28 V CB 1.834 33.421 31.823 -0.393 0.000 0.998 28 V HN 0.970 nan 8.190 nan 0.000 0.423 29 D N 3.432 123.856 120.400 0.040 0.000 2.450 29 D HA 0.148 5.506 4.640 1.197 0.000 0.247 29 D C 1.140 177.512 176.300 0.119 0.000 1.162 29 D CA 0.584 54.643 54.000 0.098 0.000 0.879 29 D CB 1.981 42.864 40.800 0.139 0.000 1.163 29 D HN 0.707 nan 8.370 nan 0.000 0.472 30 A N 4.297 127.201 122.820 0.140 0.000 2.178 30 A HA -0.175 4.864 4.320 1.197 0.000 0.218 30 A C 1.905 179.604 177.584 0.191 0.000 1.157 30 A CA 0.628 52.755 52.037 0.150 0.000 0.689 30 A CB -0.715 18.373 19.000 0.146 0.000 0.787 30 A HN 0.747 nan 8.150 nan 0.000 0.465 31 F N -0.080 119.889 119.950 0.031 0.000 2.293 31 F HA -0.013 5.230 4.527 1.194 0.000 0.297 31 F C 1.676 177.472 175.800 -0.006 0.000 1.089 31 F CA 0.879 58.891 58.000 0.019 0.000 1.377 31 F CB 0.287 39.312 39.000 0.042 0.000 1.051 31 F HN -0.003 nan 8.300 nan 0.000 0.511 32 K N 0.885 121.259 120.400 -0.044 0.000 2.476 32 K HA 0.014 5.053 4.320 1.197 0.000 0.196 32 K C 1.631 178.115 176.600 -0.194 0.000 1.025 32 K CA 0.089 56.285 56.287 -0.152 0.000 1.138 32 K CB -0.163 32.342 32.500 0.007 0.000 0.860 32 K HN 0.306 nan 8.250 nan 0.000 0.515 33 L N 1.001 122.155 121.223 -0.115 0.000 2.042 33 L HA -0.110 4.948 4.340 1.197 0.000 0.210 33 L C 1.974 178.798 176.870 -0.077 0.000 1.076 33 L CA 2.068 56.887 54.840 -0.036 0.000 0.749 33 L CB -0.968 41.109 42.059 0.029 0.000 0.893 33 L HN 0.237 nan 8.230 nan 0.000 0.432 34 G N -1.411 107.287 108.800 -0.169 0.000 2.418 34 G HA2 -0.264 4.414 3.960 1.197 0.000 0.217 34 G HA3 -0.264 4.414 3.960 1.197 0.000 0.217 34 G C 1.248 176.070 174.900 -0.130 0.000 1.158 34 G CA 0.824 45.827 45.100 -0.161 0.000 0.771 34 G HN 0.417 nan 8.290 nan 0.000 0.545 35 D N 0.139 120.436 120.400 -0.172 0.000 2.117 35 D HA -0.075 5.283 4.640 1.197 0.000 0.197 35 D C 2.751 178.919 176.300 -0.220 0.000 0.987 35 D CA 0.543 54.470 54.000 -0.122 0.000 0.829 35 D CB -0.408 40.370 40.800 -0.036 0.000 0.961 35 D HN 0.192 nan 8.370 nan 0.000 0.460 36 V N 0.391 120.015 119.914 -0.482 0.000 2.295 36 V HA -0.270 4.569 4.120 1.197 0.000 0.246 36 V C 2.615 178.666 176.094 -0.072 0.000 1.049 36 V CA 1.337 63.289 62.300 -0.579 0.000 1.024 36 V CB -0.469 31.005 31.823 -0.582 0.000 0.648 36 V HN 0.310 nan 8.190 nan 0.000 0.447 37 C N -0.331 119.013 119.300 0.074 0.000 2.422 37 C HA -0.115 5.064 4.460 1.197 0.000 0.279 37 C C 2.829 177.907 174.990 0.146 0.000 1.305 37 C CA 0.704 59.854 59.018 0.221 0.000 1.757 37 C CB -1.281 26.582 27.740 0.204 0.000 1.962 37 C HN 0.491 nan 8.230 nan 0.000 0.499 38 R N -0.565 119.971 120.500 0.061 0.000 2.148 38 R HA -0.117 4.941 4.340 1.197 0.000 0.227 38 R C 1.904 178.258 176.300 0.089 0.000 1.103 38 R CA 1.390 57.526 56.100 0.059 0.000 0.983 38 R CB -0.428 29.888 30.300 0.027 0.000 0.874 38 R HN 0.520 nan 8.270 nan 0.000 0.451 39 C N 0.371 119.736 119.300 0.108 0.000 2.481 39 C HA 0.107 5.285 4.460 1.197 0.000 0.275 39 C C 1.810 176.879 174.990 0.132 0.000 1.419 39 C CA 0.069 59.172 59.018 0.142 0.000 1.773 39 C CB -0.499 27.373 27.740 0.220 0.000 1.862 39 C HN 0.362 nan 8.230 nan 0.000 0.530 40 L N 0.429 121.732 121.223 0.134 0.000 2.591 40 L HA 0.212 5.271 4.340 1.197 0.000 0.228 40 L C 1.822 178.781 176.870 0.148 0.000 1.133 40 L CA 1.521 56.441 54.840 0.133 0.000 0.880 40 L CB -1.487 40.642 42.059 0.117 0.000 1.033 40 L HN 0.512 nan 8.230 nan 0.000 0.450 41 G N 0.893 109.771 108.800 0.129 0.000 2.131 41 G HA2 -0.208 4.471 3.960 1.197 0.000 0.201 41 G HA3 -0.208 4.471 3.960 1.197 0.000 0.201 41 G C 0.284 175.237 174.900 0.089 0.000 1.000 41 G CA 0.267 45.429 45.100 0.103 0.000 0.680 41 G HN 0.390 nan 8.290 nan 0.000 0.514 42 I N -3.068 117.556 120.570 0.091 0.000 2.750 42 I HA 0.688 5.576 4.170 1.197 0.000 0.308 42 I C -0.451 175.684 176.117 0.029 0.000 1.016 42 I CA -1.454 59.874 61.300 0.046 0.000 1.098 42 I CB 1.940 39.947 38.000 0.012 0.000 1.279 42 I HN -0.111 nan 8.210 nan 0.000 0.454 43 N N 3.976 122.684 118.700 0.014 0.000 2.918 43 N HA 0.342 5.801 4.740 1.197 0.000 0.270 43 N C -2.525 172.984 175.510 -0.002 0.000 1.536 43 N CA -0.726 52.331 53.050 0.013 0.000 0.877 43 N CB 0.682 39.188 38.487 0.031 0.000 1.190 43 N HN 0.594 nan 8.380 nan 0.000 0.492 44 P HA 0.278 nan 4.420 nan 0.000 0.278 44 P C -0.093 177.185 177.300 -0.037 0.000 1.238 44 P CA -0.295 62.781 63.100 -0.039 0.000 0.794 44 P CB 1.693 33.354 31.700 -0.066 0.000 0.955 45 R N 1.686 122.170 120.500 -0.025 0.000 2.531 45 R HA 0.171 5.230 4.340 1.197 0.000 0.273 45 R C 1.628 177.903 176.300 -0.043 0.000 1.070 45 R CA -0.684 55.408 56.100 -0.013 0.000 1.112 45 R CB 0.228 30.537 30.300 0.015 0.000 1.049 45 R HN 0.435 nan 8.270 nan 0.000 0.508 46 N N 1.892 120.570 118.700 -0.037 0.000 2.094 46 N HA -0.257 5.201 4.740 1.197 0.000 0.191 46 N C 1.471 176.967 175.510 -0.025 0.000 1.023 46 N CA 1.491 54.478 53.050 -0.105 0.000 0.857 46 N CB -0.097 38.402 38.487 0.020 0.000 1.013 46 N HN 0.644 nan 8.380 nan 0.000 0.426 47 E N 0.764 121.045 120.200 0.136 0.000 2.070 47 E HA -0.211 4.857 4.350 1.197 0.000 0.197 47 E C 0.755 177.432 176.600 0.128 0.000 1.004 47 E CA 1.417 57.943 56.400 0.211 0.000 0.805 47 E CB 0.054 29.832 29.700 0.131 0.000 0.744 47 E HN 0.269 nan 8.360 nan 0.000 0.451 48 D N -0.154 120.264 120.400 0.031 0.000 2.218 48 D HA -0.116 5.242 4.640 1.197 0.000 0.204 48 D C 1.997 178.271 176.300 -0.045 0.000 0.976 48 D CA 0.717 54.714 54.000 -0.006 0.000 0.853 48 D CB 0.027 40.807 40.800 -0.033 0.000 0.939 48 D HN 0.142 nan 8.370 nan 0.000 0.481 49 V N 0.239 120.074 119.914 -0.132 0.000 2.548 49 V HA -0.155 4.683 4.120 1.197 0.000 0.249 49 V C 2.031 177.995 176.094 -0.217 0.000 1.055 49 V CA 1.080 63.239 62.300 -0.234 0.000 1.065 49 V CB -0.519 31.056 31.823 -0.413 0.000 0.681 49 V HN 0.125 nan 8.190 nan 0.000 0.462 50 F N 0.507 120.439 119.950 -0.030 0.000 2.234 50 F HA 0.048 5.295 4.527 1.199 0.000 0.296 50 F C 2.353 178.148 175.800 -0.008 0.000 1.089 50 F CA 0.805 58.787 58.000 -0.030 0.000 1.343 50 F CB -0.300 38.679 39.000 -0.035 0.000 1.040 50 F HN 0.104 nan 8.300 nan 0.000 0.498 51 A N 0.048 122.969 122.820 0.168 0.000 2.264 51 A HA 0.044 5.083 4.320 1.197 0.000 0.207 51 A C 1.348 178.962 177.584 0.051 0.000 1.196 51 A CA 1.420 53.513 52.037 0.094 0.000 0.778 51 A CB -1.050 17.987 19.000 0.060 0.000 0.779 51 A HN 0.290 nan 8.150 nan 0.000 0.483 52 V N -6.283 113.658 119.914 0.045 0.000 3.382 52 V HA 0.618 5.456 4.120 1.197 0.000 0.296 52 V C 0.999 177.116 176.094 0.039 0.000 1.529 52 V CA 0.412 62.722 62.300 0.018 0.000 1.048 52 V CB -0.415 31.394 31.823 -0.024 0.000 0.878 52 V HN 1.093 nan 8.190 nan 0.000 0.442 53 G N -0.223 108.622 108.800 0.075 0.000 2.273 53 G HA2 -0.001 4.678 3.960 1.197 0.000 0.162 53 G HA3 -0.001 4.678 3.960 1.197 0.000 0.162 53 G C 0.573 175.542 174.900 0.114 0.000 1.006 53 G CA -0.086 45.070 45.100 0.094 0.000 0.704 53 G HN 1.263 nan 8.290 nan 0.000 0.487 54 G N 0.303 109.155 108.800 0.086 0.000 2.569 54 G HA2 0.620 5.298 3.960 1.197 0.000 0.249 54 G HA3 0.620 5.298 3.960 1.197 0.000 0.249 54 G C 0.418 175.455 174.900 0.228 0.000 1.216 54 G CA 1.040 46.176 45.100 0.061 0.000 0.845 54 G HN 1.258 nan 8.290 nan 0.000 0.568 55 T N -2.494 112.240 114.554 0.300 0.000 2.926 55 T HA 0.415 5.484 4.350 1.197 0.000 0.289 55 T C 0.737 175.721 174.700 0.474 0.000 1.054 55 T CA -0.812 61.502 62.100 0.356 0.000 1.015 55 T CB 1.772 70.781 68.868 0.235 0.000 1.167 55 T HN 0.519 nan 8.240 nan 0.000 0.526 56 H N -0.167 119.121 119.070 0.362 0.000 2.482 56 H HA 0.329 5.603 4.556 1.197 0.000 0.286 56 H C 0.681 175.903 175.328 -0.177 0.000 1.017 56 H CA 0.697 56.907 56.048 0.270 0.000 1.322 56 H CB 0.477 30.300 29.762 0.102 0.000 1.426 56 H HN 0.505 nan 8.280 nan 0.000 0.546 57 K N -0.107 120.075 120.400 -0.363 0.000 2.466 57 K HA 0.271 5.309 4.320 1.197 0.000 0.260 57 K C -0.476 175.627 176.600 -0.829 0.000 1.011 57 K CA -0.751 55.100 56.287 -0.727 0.000 0.871 57 K CB 2.265 34.605 32.500 -0.267 0.000 1.404 57 K HN -0.176 nan 8.250 nan 0.000 0.450 58 M N 0.727 119.929 119.600 -0.664 0.000 2.202 58 M HA 0.186 5.384 4.480 1.197 0.000 0.316 58 M C 0.884 177.125 176.300 -0.099 0.000 1.138 58 M CA 1.109 56.259 55.300 -0.249 0.000 1.151 58 M CB 0.201 32.761 32.600 -0.067 0.000 1.422 58 M HN 0.992 nan 8.290 nan 0.000 0.471 59 G N 0.575 109.370 108.800 -0.009 0.000 2.198 59 G HA2 -0.269 4.410 3.960 1.197 0.000 0.260 59 G HA3 -0.269 4.410 3.960 1.197 0.000 0.260 59 G C 0.362 175.265 174.900 0.006 0.000 1.025 59 G CA 1.164 46.267 45.100 0.006 0.000 0.769 59 G HN 0.920 nan 8.290 nan 0.000 0.507 60 E N -0.781 119.428 120.200 0.015 0.000 2.330 60 E HA 0.553 5.621 4.350 1.197 0.000 0.200 60 E C 0.843 177.473 176.600 0.050 0.000 0.922 60 E CA 1.544 57.960 56.400 0.027 0.000 0.935 60 E CB 0.442 30.157 29.700 0.026 0.000 0.917 60 E HN 0.908 nan 8.360 nan 0.000 0.491 61 K N -0.614 119.827 120.400 0.068 0.000 2.568 61 K HA 0.524 5.563 4.320 1.197 0.000 0.273 61 K C -1.524 175.130 176.600 0.089 0.000 0.951 61 K CA -0.394 55.940 56.287 0.078 0.000 0.854 61 K CB 2.192 34.745 32.500 0.088 0.000 1.424 61 K HN 0.197 nan 8.250 nan 0.000 0.427 62 S N 1.930 117.682 115.700 0.086 0.000 2.600 62 S HA 0.672 5.861 4.470 1.197 0.000 0.300 62 S C -1.155 173.516 174.600 0.118 0.000 1.087 62 S CA -0.847 57.409 58.200 0.094 0.000 0.965 62 S CB 1.114 64.362 63.200 0.080 0.000 1.089 62 S HN 0.445 nan 8.310 nan 0.000 0.496 63 L N 2.738 124.051 121.223 0.149 0.000 2.438 63 L HA 0.509 5.568 4.340 1.197 0.000 0.270 63 L C -2.527 174.528 176.870 0.309 0.000 0.972 63 L CA -1.953 53.011 54.840 0.207 0.000 0.831 63 L CB 2.511 44.716 42.059 0.243 0.000 1.273 63 L HN 0.403 nan 8.230 nan 0.000 0.405 64 P HA 0.095 nan 4.420 nan 0.000 0.279 64 P C 0.668 178.107 177.300 0.232 0.000 1.252 64 P CA -0.492 62.785 63.100 0.295 0.000 0.811 64 P CB 1.173 32.979 31.700 0.177 0.000 1.035 65 F N 2.013 121.891 119.950 -0.120 0.000 2.147 65 F HA -0.252 4.993 4.527 1.196 0.000 0.301 65 F C 1.751 177.454 175.800 -0.162 0.000 1.084 65 F CA 2.015 59.662 58.000 -0.588 0.000 1.268 65 F CB -0.538 38.061 39.000 -0.669 0.000 1.009 65 F HN 0.324 nan 8.300 nan 0.000 0.486 66 E N -0.111 120.074 120.200 -0.025 0.000 2.265 66 E HA -0.183 4.885 4.350 1.197 0.000 0.196 66 E C 1.795 178.342 176.600 -0.088 0.000 0.996 66 E CA 1.540 57.904 56.400 -0.058 0.000 0.832 66 E CB -0.305 29.415 29.700 0.033 0.000 0.756 66 E HN 0.586 nan 8.360 nan 0.000 0.491 67 E N -0.810 119.374 120.200 -0.028 0.000 2.452 67 E HA 0.041 5.110 4.350 1.197 0.000 0.197 67 E C 1.203 177.803 176.600 0.000 0.000 1.022 67 E CA -0.132 56.269 56.400 0.001 0.000 0.890 67 E CB 0.059 29.795 29.700 0.061 0.000 0.918 67 E HN 0.262 nan 8.360 nan 0.000 0.496 68 F N 1.093 120.919 119.950 -0.207 0.000 2.187 68 F HA -0.090 5.160 4.527 1.205 0.000 0.295 68 F C 1.998 177.639 175.800 -0.266 0.000 1.091 68 F CA 0.507 58.387 58.000 -0.200 0.000 1.308 68 F CB 0.092 38.968 39.000 -0.207 0.000 1.030 68 F HN -0.030 nan 8.300 nan 0.000 0.487 69 L N 2.139 122.979 121.223 -0.638 0.000 2.013 69 L HA -0.154 4.904 4.340 1.197 0.000 0.212 69 L C -0.762 175.905 176.870 -0.338 0.000 1.073 69 L CA 2.183 56.672 54.840 -0.584 0.000 0.753 69 L CB -1.630 40.131 42.059 -0.497 0.000 0.890 69 L HN 0.072 nan 8.230 nan 0.000 0.432 70 P HA -0.059 nan 4.420 nan 0.000 0.225 70 P C 1.210 178.415 177.300 -0.158 0.000 1.156 70 P CA 1.585 64.592 63.100 -0.155 0.000 0.787 70 P CB -0.000 31.635 31.700 -0.107 0.000 0.802 71 A N -0.550 122.153 122.820 -0.194 0.000 1.897 71 A HA -0.178 4.860 4.320 1.197 0.000 0.215 71 A C 2.335 179.793 177.584 -0.211 0.000 1.181 71 A CA 0.973 52.913 52.037 -0.162 0.000 0.620 71 A CB -1.803 17.128 19.000 -0.115 0.000 0.821 71 A HN 0.075 nan 8.150 nan 0.000 0.443 72 Y N 0.941 120.962 120.300 -0.464 0.000 2.097 72 Y HA -0.231 5.039 4.550 1.199 0.000 0.282 72 Y C 2.264 178.016 175.900 -0.247 0.000 1.152 72 Y CA 2.298 60.147 58.100 -0.419 0.000 1.136 72 Y CB -0.440 37.648 38.460 -0.619 0.000 0.975 72 Y HN 0.466 nan 8.280 nan 0.000 0.498 73 E N -0.697 119.382 120.200 -0.201 0.000 2.171 73 E HA -0.233 4.835 4.350 1.197 0.000 0.197 73 E C 2.319 178.788 176.600 -0.217 0.000 0.997 73 E CA 1.002 57.288 56.400 -0.189 0.000 0.810 73 E CB -0.532 29.111 29.700 -0.095 0.000 0.738 73 E HN 0.680 nan 8.360 nan 0.000 0.467 74 G N 0.695 109.378 108.800 -0.196 0.000 2.403 74 G HA2 -0.193 4.486 3.960 1.197 0.000 0.216 74 G HA3 -0.193 4.486 3.960 1.197 0.000 0.216 74 G C 1.493 176.284 174.900 -0.183 0.000 1.154 74 G CA 0.205 45.212 45.100 -0.155 0.000 0.784 74 G HN 0.108 nan 8.290 nan 0.000 0.538 75 L N 0.177 121.248 121.223 -0.253 0.000 2.376 75 L HA 0.129 5.187 4.340 1.197 0.000 0.219 75 L C 2.832 179.532 176.870 -0.282 0.000 1.133 75 L CA 0.188 54.880 54.840 -0.247 0.000 0.816 75 L CB -0.207 41.700 42.059 -0.253 0.000 0.933 75 L HN 0.220 nan 8.230 nan 0.000 0.449 76 M N -0.928 118.447 119.600 -0.375 0.000 2.358 76 M HA -0.193 5.006 4.480 1.197 0.000 0.264 76 M C 0.869 177.069 176.300 -0.166 0.000 1.064 76 M CA 1.453 56.568 55.300 -0.309 0.000 1.093 76 M CB -0.203 32.210 32.600 -0.312 0.000 1.401 76 M HN 0.183 nan 8.290 nan 0.000 0.440 77 D N -0.514 119.803 120.400 -0.139 0.000 2.363 77 D HA 0.135 5.493 4.640 1.197 0.000 0.214 77 D C 0.009 176.266 176.300 -0.071 0.000 1.093 77 D CA 0.075 54.021 54.000 -0.090 0.000 0.837 77 D CB 0.474 41.227 40.800 -0.078 0.000 0.948 77 D HN 0.302 nan 8.370 nan 0.000 0.507 78 C N 1.161 120.414 119.300 -0.079 0.000 2.580 78 C HA 0.194 5.373 4.460 1.197 0.000 0.371 78 C C 1.050 176.015 174.990 -0.042 0.000 1.308 78 C CA -0.726 58.258 59.018 -0.056 0.000 2.428 78 C CB 1.250 28.955 27.740 -0.059 0.000 2.529 78 C HN 0.299 nan 8.230 nan 0.000 0.657 79 E N 0.693 120.876 120.200 -0.028 0.000 2.343 79 E HA 0.357 5.425 4.350 1.197 0.000 0.269 79 E C -0.562 176.031 176.600 -0.012 0.000 1.047 79 E CA -0.047 56.340 56.400 -0.021 0.000 0.874 79 E CB 0.715 30.404 29.700 -0.017 0.000 1.033 79 E HN 0.697 nan 8.360 nan 0.000 0.409 80 Q N 2.225 122.018 119.800 -0.012 0.000 2.331 80 Q HA 0.506 5.565 4.340 1.197 0.000 0.272 80 Q C -1.068 174.922 176.000 -0.016 0.000 1.062 80 Q CA -0.789 55.017 55.803 0.005 0.000 0.806 80 Q CB 1.825 30.568 28.738 0.007 0.000 1.312 80 Q HN 0.554 nan 8.270 nan 0.000 0.431 81 G N 1.363 110.162 108.800 -0.001 0.000 2.448 81 G HA2 0.515 5.193 3.960 1.197 0.000 0.285 81 G HA3 0.515 5.193 3.960 1.197 0.000 0.285 81 G C -0.335 174.381 174.900 -0.307 0.000 1.176 81 G CA 0.100 45.095 45.100 -0.176 0.000 0.852 81 G HN 0.768 nan 8.290 nan 0.000 0.530 82 T N -1.272 113.002 114.554 -0.467 0.000 2.949 82 T HA 0.384 5.453 4.350 1.197 0.000 0.287 82 T C 1.017 175.495 174.700 -0.368 0.000 1.034 82 T CA -0.698 61.234 62.100 -0.279 0.000 1.018 82 T CB 1.418 70.220 68.868 -0.110 0.000 1.135 82 T HN 0.354 nan 8.240 nan 0.000 0.532 83 F N 1.282 121.152 119.950 -0.133 0.000 2.161 83 F HA 0.037 5.282 4.527 1.197 0.000 0.300 83 F C 2.456 178.267 175.800 0.017 0.000 1.089 83 F CA 1.806 59.825 58.000 0.031 0.000 1.282 83 F CB -0.619 38.412 39.000 0.053 0.000 1.010 83 F HN 0.749 nan 8.300 nan 0.000 0.485 84 A N -0.023 122.804 122.820 0.011 0.000 1.929 84 A HA -0.140 4.898 4.320 1.197 0.000 0.216 84 A C 1.939 179.462 177.584 -0.101 0.000 1.176 84 A CA 1.661 53.673 52.037 -0.041 0.000 0.628 84 A CB -0.861 18.161 19.000 0.037 0.000 0.816 84 A HN 0.426 nan 8.150 nan 0.000 0.444 85 D N -0.680 119.627 120.400 -0.154 0.000 2.104 85 D HA -0.191 5.168 4.640 1.197 0.000 0.194 85 D C 1.707 177.979 176.300 -0.046 0.000 0.994 85 D CA 1.596 55.507 54.000 -0.149 0.000 0.830 85 D CB -0.590 40.055 40.800 -0.258 0.000 0.959 85 D HN 0.726 nan 8.370 nan 0.000 0.452 86 Y N 0.025 120.314 120.300 -0.018 0.000 2.242 86 Y HA -0.114 5.155 4.550 1.198 0.000 0.291 86 Y C 2.591 178.560 175.900 0.114 0.000 1.137 86 Y CA 0.139 58.273 58.100 0.056 0.000 1.181 86 Y CB -0.014 38.471 38.460 0.043 0.000 0.989 86 Y HN -0.097 nan 8.280 nan 0.000 0.527 87 M N -0.029 119.605 119.600 0.057 0.000 2.200 87 M HA -0.123 5.076 4.480 1.197 0.000 0.265 87 M C 2.448 178.832 176.300 0.140 0.000 1.066 87 M CA 1.698 57.037 55.300 0.065 0.000 1.127 87 M CB -1.348 31.144 32.600 -0.180 0.000 1.379 87 M HN 0.455 nan 8.290 nan 0.000 0.420 88 E N 0.693 120.934 120.200 0.070 0.000 2.077 88 E HA -0.011 5.057 4.350 1.197 0.000 0.193 88 E C 2.217 178.855 176.600 0.064 0.000 0.989 88 E CA 1.661 58.090 56.400 0.050 0.000 0.800 88 E CB -0.935 28.772 29.700 0.012 0.000 0.746 88 E HN 0.579 nan 8.360 nan 0.000 0.452 89 A N -0.394 122.490 122.820 0.106 0.000 1.883 89 A HA 0.052 5.091 4.320 1.197 0.000 0.217 89 A C 2.216 179.894 177.584 0.156 0.000 1.186 89 A CA 1.655 53.749 52.037 0.096 0.000 0.624 89 A CB -0.606 18.457 19.000 0.104 0.000 0.822 89 A HN 0.490 nan 8.150 nan 0.000 0.444 90 F N -0.074 119.946 119.950 0.116 0.000 2.293 90 F HA -0.013 5.232 4.527 1.197 0.000 0.297 90 F C 2.228 177.973 175.800 -0.092 0.000 1.089 90 F CA 1.438 59.450 58.000 0.021 0.000 1.377 90 F CB -0.024 38.772 39.000 -0.340 0.000 1.051 90 F HN 0.107 nan 8.300 nan 0.000 0.511 91 K N -0.495 119.985 120.400 0.134 0.000 2.209 91 K HA -0.139 4.899 4.320 1.197 0.000 0.204 91 K C 1.899 178.483 176.600 -0.026 0.000 1.048 91 K CA 1.542 57.883 56.287 0.090 0.000 0.940 91 K CB -0.504 32.063 32.500 0.112 0.000 0.729 91 K HN 0.139 nan 8.250 nan 0.000 0.451 92 T N 0.705 115.158 114.554 -0.167 0.000 2.778 92 T HA -0.130 4.938 4.350 1.197 0.000 0.269 92 T C 0.568 174.902 174.700 -0.610 0.000 1.050 92 T CA 1.198 63.005 62.100 -0.489 0.000 1.137 92 T CB -0.122 68.239 68.868 -0.846 0.000 0.860 92 T HN 0.137 nan 8.240 nan 0.000 0.468 93 F N 0.849 120.752 119.950 -0.078 0.000 2.923 93 F HA 0.408 5.654 4.527 1.198 0.000 0.314 93 F C 0.167 175.954 175.800 -0.023 0.000 1.196 93 F CA -1.495 56.469 58.000 -0.060 0.000 1.320 93 F CB 0.169 39.115 39.000 -0.089 0.000 0.953 93 F HN -0.111 nan 8.300 nan 0.000 0.505 94 D N 0.878 121.347 120.400 0.116 0.000 2.472 94 D HA 0.257 5.615 4.640 1.197 0.000 0.234 94 D C 1.326 177.697 176.300 0.119 0.000 1.088 94 D CA -0.132 53.959 54.000 0.151 0.000 0.882 94 D CB 0.758 41.676 40.800 0.196 0.000 1.037 94 D HN 0.127 nan 8.370 nan 0.000 0.520 95 R N 2.019 122.590 120.500 0.118 0.000 2.094 95 R HA -0.170 4.889 4.340 1.197 0.000 0.239 95 R C 1.641 177.990 176.300 0.082 0.000 1.137 95 R CA 1.398 57.549 56.100 0.085 0.000 0.943 95 R CB 0.103 30.451 30.300 0.079 0.000 0.850 95 R HN 0.529 nan 8.270 nan 0.000 0.433 96 E N -0.753 119.510 120.200 0.104 0.000 2.076 96 E HA -0.072 4.996 4.350 1.197 0.000 0.190 96 E C 0.569 177.231 176.600 0.104 0.000 0.979 96 E CA 0.899 57.355 56.400 0.095 0.000 0.807 96 E CB 0.274 30.035 29.700 0.103 0.000 0.761 96 E HN 0.485 nan 8.360 nan 0.000 0.454 97 G N -0.765 108.120 108.800 0.142 0.000 2.141 97 G HA2 -0.282 4.396 3.960 1.197 0.000 0.195 97 G HA3 -0.282 4.396 3.960 1.197 0.000 0.195 97 G C 0.462 175.450 174.900 0.148 0.000 1.012 97 G CA 0.607 45.791 45.100 0.141 0.000 0.696 97 G HN 0.529 nan 8.290 nan 0.000 0.508 98 Q N -0.440 119.474 119.800 0.190 0.000 2.220 98 Q HA 0.642 5.701 4.340 1.197 0.000 0.205 98 Q C 2.350 178.434 176.000 0.140 0.000 0.865 98 Q CA 1.375 57.290 55.803 0.188 0.000 0.960 98 Q CB 0.083 28.973 28.738 0.254 0.000 1.097 98 Q HN 2.468 nan 8.270 nan 0.000 0.493 99 G N -0.639 108.241 108.800 0.134 0.000 2.143 99 G HA2 -0.178 4.500 3.960 1.197 0.000 0.249 99 G HA3 -0.178 4.500 3.960 1.197 0.000 0.249 99 G C -0.019 174.725 174.900 -0.260 0.000 0.981 99 G CA 0.217 45.211 45.100 -0.177 0.000 0.665 99 G HN 0.497 nan 8.290 nan 0.000 0.528 100 F N -0.573 119.512 119.950 0.226 0.000 2.557 100 F HA 0.889 6.135 4.527 1.197 0.000 0.336 100 F C 0.530 176.527 175.800 0.328 0.000 1.058 100 F CA -0.758 57.373 58.000 0.219 0.000 0.988 100 F CB 1.822 40.888 39.000 0.110 0.000 1.275 100 F HN 0.124 nan 8.300 nan 0.000 0.488 101 I N 0.182 121.046 120.570 0.491 0.000 2.882 101 I HA 0.290 5.178 4.170 1.197 0.000 0.298 101 I C -1.250 175.002 176.117 0.225 0.000 1.462 101 I CA -0.516 60.965 61.300 0.302 0.000 1.000 101 I CB 2.031 40.179 38.000 0.246 0.000 1.340 101 I HN 0.624 nan 8.210 nan 0.000 0.462 102 S N 3.678 119.462 115.700 0.140 0.000 2.610 102 S HA 0.381 5.569 4.470 1.197 0.000 0.273 102 S C 1.079 175.713 174.600 0.056 0.000 1.274 102 S CA 0.011 58.264 58.200 0.088 0.000 1.023 102 S CB 1.530 64.765 63.200 0.058 0.000 0.962 102 S HN 0.935 nan 8.310 nan 0.000 0.523 103 G N 1.097 109.913 108.800 0.027 0.000 2.462 103 G HA2 -0.058 4.621 3.960 1.197 0.000 0.220 103 G HA3 -0.058 4.621 3.960 1.197 0.000 0.220 103 G C 1.390 176.282 174.900 -0.013 0.000 1.121 103 G CA 0.770 45.863 45.100 -0.013 0.000 0.758 103 G HN 1.049 nan 8.290 nan 0.000 0.559 104 A N 0.876 123.697 122.820 0.002 0.000 1.835 104 A HA 0.108 5.146 4.320 1.197 0.000 0.215 104 A C 2.446 180.045 177.584 0.025 0.000 1.199 104 A CA 2.804 54.840 52.037 -0.001 0.000 0.615 104 A CB -1.190 17.811 19.000 0.002 0.000 0.838 104 A HN 0.639 nan 8.150 nan 0.000 0.444 105 E N -0.626 119.601 120.200 0.046 0.000 2.219 105 E HA -0.126 4.942 4.350 1.197 0.000 0.198 105 E C 1.872 178.464 176.600 -0.013 0.000 0.998 105 E CA 1.639 58.068 56.400 0.049 0.000 0.818 105 E CB -0.848 28.883 29.700 0.051 0.000 0.741 105 E HN 0.569 nan 8.360 nan 0.000 0.477 106 L N 0.510 121.731 121.223 -0.002 0.000 1.973 106 L HA -0.042 5.016 4.340 1.197 0.000 0.208 106 L C 2.420 179.271 176.870 -0.032 0.000 1.073 106 L CA 2.020 56.850 54.840 -0.017 0.000 0.746 106 L CB -0.471 41.560 42.059 -0.046 0.000 0.891 106 L HN 0.182 nan 8.230 nan 0.000 0.433 107 R N -0.735 119.750 120.500 -0.024 0.000 2.113 107 R HA -0.272 4.786 4.340 1.197 0.000 0.244 107 R C 2.309 178.632 176.300 0.038 0.000 1.142 107 R CA 2.149 58.243 56.100 -0.010 0.000 0.953 107 R CB -1.309 28.980 30.300 -0.019 0.000 0.860 107 R HN 0.657 nan 8.270 nan 0.000 0.438 108 H N 0.095 119.118 119.070 -0.078 0.000 2.319 108 H HA -0.140 5.134 4.556 1.197 0.000 0.297 108 H C 2.093 177.348 175.328 -0.121 0.000 1.097 108 H CA 1.906 57.904 56.048 -0.083 0.000 1.285 108 H CB 0.220 29.936 29.762 -0.076 0.000 1.368 108 H HN 0.149 nan 8.280 nan 0.000 0.495 109 V N -0.842 118.987 119.914 -0.143 0.000 2.427 109 V HA -0.174 4.664 4.120 1.197 0.000 0.248 109 V C 2.252 178.245 176.094 -0.168 0.000 1.051 109 V CA 1.474 63.596 62.300 -0.296 0.000 1.048 109 V CB -0.747 30.726 31.823 -0.583 0.000 0.666 109 V HN 0.329 nan 8.190 nan 0.000 0.456 110 L N 1.445 122.616 121.223 -0.087 0.000 2.291 110 L HA -0.028 5.031 4.340 1.197 0.000 0.214 110 L C 2.547 179.413 176.870 -0.007 0.000 1.120 110 L CA 1.773 56.594 54.840 -0.031 0.000 0.799 110 L CB -0.670 41.398 42.059 0.014 0.000 0.925 110 L HN 0.674 nan 8.230 nan 0.000 0.446 111 T N -5.392 109.167 114.554 0.008 0.000 3.044 111 T HA 0.342 5.411 4.350 1.197 0.000 0.260 111 T C 1.211 175.933 174.700 0.036 0.000 1.019 111 T CA 0.424 62.540 62.100 0.028 0.000 0.921 111 T CB 0.764 69.654 68.868 0.037 0.000 1.053 111 T HN 0.175 nan 8.240 nan 0.000 0.533 112 A N 0.550 123.382 122.820 0.021 0.000 2.211 112 A HA 0.661 5.699 4.320 1.197 0.000 0.208 112 A C 0.664 178.234 177.584 -0.024 0.000 1.250 112 A CA -0.225 51.820 52.037 0.014 0.000 0.935 112 A CB 0.286 19.304 19.000 0.031 0.000 0.982 112 A HN 0.435 nan 8.150 nan 0.000 0.490 113 L N -2.309 118.883 121.223 -0.051 0.000 2.421 113 L HA 0.638 5.696 4.340 1.197 0.000 0.267 113 L C 1.757 178.614 176.870 -0.021 0.000 1.036 113 L CA -0.398 54.414 54.840 -0.045 0.000 0.829 113 L CB 0.151 42.164 42.059 -0.078 0.000 1.437 113 L HN 0.480 nan 8.230 nan 0.000 0.488 114 G N 0.714 109.507 108.800 -0.010 0.000 2.698 114 G HA2 -0.302 4.376 3.960 1.197 0.000 0.337 114 G HA3 -0.302 4.376 3.960 1.197 0.000 0.337 114 G C 0.001 174.914 174.900 0.021 0.000 1.286 114 G CA 0.295 45.399 45.100 0.007 0.000 1.000 114 G HN 0.719 nan 8.290 nan 0.000 0.547 115 E N 2.103 122.319 120.200 0.026 0.000 2.101 115 E HA 0.329 5.397 4.350 1.197 0.000 0.260 115 E C 0.447 177.067 176.600 0.033 0.000 0.897 115 E CA -0.601 55.824 56.400 0.041 0.000 0.744 115 E CB 0.803 30.535 29.700 0.052 0.000 1.140 115 E HN 0.594 nan 8.360 nan 0.000 0.419 116 R N 2.819 123.339 120.500 0.033 0.000 2.698 116 R HA 0.189 5.247 4.340 1.197 0.000 0.266 116 R C -0.088 176.232 176.300 0.035 0.000 1.026 116 R CA 0.110 56.227 56.100 0.028 0.000 1.102 116 R CB 0.235 30.553 30.300 0.030 0.000 0.978 116 R HN 0.313 nan 8.270 nan 0.000 0.436 117 L N 0.642 121.883 121.223 0.030 0.000 2.304 117 L HA 0.344 5.403 4.340 1.197 0.000 0.268 117 L C 0.481 177.370 176.870 0.031 0.000 1.010 117 L CA -0.971 53.888 54.840 0.032 0.000 0.813 117 L CB 1.798 43.875 42.059 0.031 0.000 1.315 117 L HN 0.827 nan 8.230 nan 0.000 0.445 118 S N -1.967 113.752 115.700 0.031 0.000 2.601 118 S HA 0.182 5.371 4.470 1.197 0.000 0.271 118 S C 0.193 174.806 174.600 0.022 0.000 1.305 118 S CA -0.642 57.575 58.200 0.028 0.000 1.022 118 S CB 1.193 64.411 63.200 0.030 0.000 0.940 118 S HN 0.626 nan 8.310 nan 0.000 0.525 119 D N 0.573 120.983 120.400 0.017 0.000 2.218 119 D HA -0.104 5.254 4.640 1.197 0.000 0.204 119 D C 1.726 178.032 176.300 0.010 0.000 0.976 119 D CA 1.384 55.390 54.000 0.010 0.000 0.853 119 D CB 0.005 40.807 40.800 0.004 0.000 0.939 119 D HN 0.863 nan 8.370 nan 0.000 0.481 120 E N 0.408 120.616 120.200 0.013 0.000 2.112 120 E HA -0.166 4.902 4.350 1.197 0.000 0.190 120 E C 0.871 177.480 176.600 0.014 0.000 0.979 120 E CA 0.942 57.349 56.400 0.011 0.000 0.814 120 E CB 0.188 29.895 29.700 0.012 0.000 0.762 120 E HN 0.137 nan 8.360 nan 0.000 0.460 121 D N -0.012 120.399 120.400 0.019 0.000 2.123 121 D HA -0.107 5.251 4.640 1.197 0.000 0.200 121 D C 1.980 178.299 176.300 0.031 0.000 0.976 121 D CA 0.959 54.973 54.000 0.022 0.000 0.831 121 D CB 0.080 40.894 40.800 0.024 0.000 0.974 121 D HN 0.053 nan 8.370 nan 0.000 0.469 122 V N 1.146 121.078 119.914 0.030 0.000 2.490 122 V HA -0.187 4.651 4.120 1.197 0.000 0.250 122 V C 1.594 177.701 176.094 0.022 0.000 1.061 122 V CA 1.504 63.824 62.300 0.033 0.000 1.064 122 V CB -0.354 31.480 31.823 0.018 0.000 0.670 122 V HN 0.148 nan 8.190 nan 0.000 0.461 123 D N -0.391 120.017 120.400 0.014 0.000 2.178 123 D HA -0.133 5.226 4.640 1.197 0.000 0.202 123 D C 2.207 178.516 176.300 0.015 0.000 0.974 123 D CA 1.051 55.056 54.000 0.008 0.000 0.841 123 D CB 0.110 40.912 40.800 0.004 0.000 0.953 123 D HN 0.439 nan 8.370 nan 0.000 0.478 124 E N -0.089 120.124 120.200 0.022 0.000 2.276 124 E HA 0.017 5.085 4.350 1.197 0.000 0.193 124 E C 1.756 178.375 176.600 0.032 0.000 0.983 124 E CA 0.000 56.412 56.400 0.019 0.000 0.861 124 E CB -0.003 29.704 29.700 0.012 0.000 0.817 124 E HN 0.105 nan 8.360 nan 0.000 0.485 125 I N 0.262 120.865 120.570 0.056 0.000 2.500 125 I HA -0.036 4.852 4.170 1.197 0.000 0.252 125 I C 1.680 177.883 176.117 0.144 0.000 1.142 125 I CA 0.886 62.244 61.300 0.096 0.000 1.451 125 I CB 0.031 38.117 38.000 0.143 0.000 1.093 125 I HN 0.140 nan 8.210 nan 0.000 0.430 126 I N 0.038 120.669 120.570 0.102 0.000 2.676 126 I HA -0.214 4.674 4.170 1.197 0.000 0.259 126 I C 2.364 178.509 176.117 0.046 0.000 1.194 126 I CA 0.845 62.183 61.300 0.062 0.000 1.473 126 I CB -0.439 37.549 38.000 -0.021 0.000 1.096 126 I HN 0.240 nan 8.210 nan 0.000 0.443 127 K N 1.566 121.987 120.400 0.036 0.000 2.021 127 K HA -0.080 4.959 4.320 1.197 0.000 0.205 127 K C 2.197 178.814 176.600 0.027 0.000 1.047 127 K CA 0.993 57.294 56.287 0.024 0.000 0.943 127 K CB 0.051 32.559 32.500 0.014 0.000 0.725 127 K HN 0.204 nan 8.250 nan 0.000 0.439 128 L N 1.038 122.277 121.223 0.027 0.000 2.083 128 L HA -0.132 4.926 4.340 1.197 0.000 0.209 128 L C 2.326 179.210 176.870 0.022 0.000 1.083 128 L CA 1.715 56.563 54.840 0.012 0.000 0.752 128 L CB -0.604 41.450 42.059 -0.008 0.000 0.899 128 L HN 0.383 nan 8.230 nan 0.000 0.433 129 T N -4.722 109.869 114.554 0.061 0.000 3.148 129 T HA -0.037 5.032 4.350 1.197 0.000 0.253 129 T C 0.773 175.517 174.700 0.074 0.000 1.134 129 T CA 0.369 62.515 62.100 0.077 0.000 1.051 129 T CB -0.274 68.697 68.868 0.172 0.000 0.959 129 T HN 0.316 nan 8.240 nan 0.000 0.525 130 D N -0.062 120.372 120.400 0.056 0.000 2.689 130 D HA -0.165 5.194 4.640 1.197 0.000 0.237 130 D C -0.342 175.986 176.300 0.046 0.000 1.148 130 D CA 0.252 54.276 54.000 0.040 0.000 0.656 130 D CB -1.733 39.085 40.800 0.029 0.000 1.050 130 D HN 0.618 nan 8.370 nan 0.000 0.426 131 L N 0.339 121.595 121.223 0.055 0.000 2.375 131 L HA 0.576 5.635 4.340 1.197 0.000 0.271 131 L C -0.292 176.582 176.870 0.007 0.000 1.107 131 L CA 0.145 55.011 54.840 0.042 0.000 0.806 131 L CB 1.312 43.395 42.059 0.040 0.000 1.146 131 L HN 0.077 nan 8.230 nan 0.000 0.447 132 Q N 3.054 122.861 119.800 0.011 0.000 2.389 132 Q HA 0.442 5.500 4.340 1.197 0.000 0.277 132 Q C -1.406 174.610 176.000 0.026 0.000 1.082 132 Q CA -0.553 55.260 55.803 0.016 0.000 0.810 132 Q CB 2.281 31.034 28.738 0.024 0.000 1.374 132 Q HN 0.714 nan 8.270 nan 0.000 0.422 133 E N 1.081 121.295 120.200 0.024 0.000 2.222 133 E HA 0.252 5.321 4.350 1.197 0.000 0.272 133 E C -0.754 175.871 176.600 0.041 0.000 0.982 133 E CA -0.528 55.893 56.400 0.036 0.000 0.842 133 E CB 1.275 30.984 29.700 0.016 0.000 1.144 133 E HN 0.526 nan 8.360 nan 0.000 0.397 134 D N 1.684 122.113 120.400 0.048 0.000 2.442 134 D HA 0.026 5.384 4.640 1.197 0.000 0.254 134 D C 0.810 177.102 176.300 -0.013 0.000 1.069 134 D CA -0.598 53.416 54.000 0.023 0.000 1.017 134 D CB 0.863 41.681 40.800 0.030 0.000 1.172 134 D HN 0.234 nan 8.370 nan 0.000 0.561 135 L N 0.174 121.382 121.223 -0.025 0.000 2.261 135 L HA -0.042 5.016 4.340 1.197 0.000 0.216 135 L C 2.109 178.957 176.870 -0.036 0.000 1.114 135 L CA 2.403 57.228 54.840 -0.026 0.000 0.777 135 L CB -1.389 40.655 42.059 -0.026 0.000 0.910 135 L HN 0.808 nan 8.230 nan 0.000 0.440 136 E N -1.452 118.713 120.200 -0.058 0.000 2.437 136 E HA 0.476 5.545 4.350 1.197 0.000 0.195 136 E C 1.280 177.850 176.600 -0.049 0.000 1.029 136 E CA 0.432 56.795 56.400 -0.061 0.000 0.948 136 E CB -0.812 28.834 29.700 -0.091 0.000 1.082 136 E HN 0.477 nan 8.360 nan 0.000 0.456 137 G N 0.742 109.525 108.800 -0.029 0.000 2.160 137 G HA2 -0.205 4.474 3.960 1.197 0.000 0.244 137 G HA3 -0.205 4.474 3.960 1.197 0.000 0.244 137 G C 0.014 174.922 174.900 0.013 0.000 1.022 137 G CA 0.159 45.254 45.100 -0.008 0.000 0.741 137 G HN 0.449 nan 8.290 nan 0.000 0.508 138 N N -0.925 117.787 118.700 0.020 0.000 2.402 138 N HA 0.798 6.256 4.740 1.197 0.000 0.294 138 N C -0.040 175.606 175.510 0.226 0.000 1.203 138 N CA 0.180 53.290 53.050 0.101 0.000 0.838 138 N CB 2.509 40.975 38.487 -0.035 0.000 1.306 138 N HN 0.927 nan 8.380 nan 0.000 0.510 139 V N -2.226 117.898 119.914 0.349 0.000 3.049 139 V HA 0.616 5.454 4.120 1.197 0.000 0.309 139 V C -0.884 175.308 176.094 0.162 0.000 1.148 139 V CA -0.997 61.451 62.300 0.248 0.000 0.990 139 V CB 2.003 33.869 31.823 0.072 0.000 1.039 139 V HN 0.446 nan 8.190 nan 0.000 0.430 140 K N 2.494 122.798 120.400 -0.160 0.000 2.211 140 K HA 0.489 5.527 4.320 1.197 0.000 0.275 140 K C -0.194 176.236 176.600 -0.284 0.000 1.024 140 K CA -0.279 55.706 56.287 -0.504 0.000 0.887 140 K CB 1.234 33.315 32.500 -0.697 0.000 1.084 140 K HN 0.896 nan 8.250 nan 0.000 0.463 141 Y N 0.060 120.217 120.300 -0.237 0.000 2.510 141 Y HA 0.151 5.419 4.550 1.197 0.000 0.273 141 Y C 1.755 177.498 175.900 -0.262 0.000 1.119 141 Y CA -0.099 57.816 58.100 -0.307 0.000 1.286 141 Y CB -0.116 37.980 38.460 -0.607 0.000 1.061 141 Y HN 0.673 nan 8.280 nan 0.000 0.542 142 E N 1.294 121.222 120.200 -0.455 0.000 2.110 142 E HA -0.212 4.856 4.350 1.197 0.000 0.193 142 E C 0.839 177.412 176.600 -0.045 0.000 0.988 142 E CA 1.633 57.915 56.400 -0.195 0.000 0.804 142 E CB -0.028 29.533 29.700 -0.233 0.000 0.745 142 E HN 0.498 nan 8.360 nan 0.000 0.458 143 D N -0.222 120.129 120.400 -0.083 0.000 2.144 143 D HA -0.140 5.219 4.640 1.197 0.000 0.200 143 D C 1.558 177.886 176.300 0.046 0.000 0.978 143 D CA 0.672 54.662 54.000 -0.016 0.000 0.833 143 D CB -0.381 40.401 40.800 -0.030 0.000 0.961 143 D HN 0.231 nan 8.370 nan 0.000 0.470 144 F N 0.876 120.768 119.950 -0.097 0.000 2.113 144 F HA -0.206 5.039 4.527 1.197 0.000 0.297 144 F C 2.223 177.986 175.800 -0.061 0.000 1.103 144 F CA 0.837 58.787 58.000 -0.082 0.000 1.248 144 F CB 0.003 38.934 39.000 -0.114 0.000 0.999 144 F HN -0.225 nan 8.300 nan 0.000 0.475 145 V N 0.913 120.714 119.914 -0.188 0.000 2.282 145 V HA -0.370 4.468 4.120 1.197 0.000 0.249 145 V C 2.277 178.330 176.094 -0.068 0.000 1.057 145 V CA 2.310 64.505 62.300 -0.175 0.000 1.032 145 V CB -0.685 31.142 31.823 0.006 0.000 0.645 145 V HN 0.307 nan 8.190 nan 0.000 0.447 146 K N -0.396 120.022 120.400 0.030 0.000 2.097 146 K HA -0.134 4.904 4.320 1.197 0.000 0.205 146 K C 2.266 178.836 176.600 -0.051 0.000 1.050 146 K CA 1.116 57.423 56.287 0.033 0.000 0.938 146 K CB -0.169 32.344 32.500 0.021 0.000 0.718 146 K HN 0.404 nan 8.250 nan 0.000 0.442 147 K N 0.560 120.901 120.400 -0.098 0.000 2.103 147 K HA -0.058 4.980 4.320 1.197 0.000 0.204 147 K C 2.074 178.581 176.600 -0.156 0.000 1.052 147 K CA 0.867 57.092 56.287 -0.103 0.000 0.945 147 K CB -0.016 32.443 32.500 -0.068 0.000 0.722 147 K HN -0.035 nan 8.250 nan 0.000 0.443 148 V N 1.625 121.370 119.914 -0.282 0.000 2.358 148 V HA -0.223 4.615 4.120 1.197 0.000 0.246 148 V C 2.285 178.292 176.094 -0.145 0.000 1.047 148 V CA 1.581 63.713 62.300 -0.281 0.000 1.035 148 V CB -0.340 31.203 31.823 -0.467 0.000 0.658 148 V HN 0.319 nan 8.190 nan 0.000 0.452 149 M N -0.362 119.184 119.600 -0.089 0.000 2.254 149 M HA -0.045 5.153 4.480 1.197 0.000 0.265 149 M C 2.214 178.509 176.300 -0.008 0.000 1.066 149 M CA 1.619 56.918 55.300 -0.002 0.000 1.123 149 M CB -0.384 32.266 32.600 0.083 0.000 1.388 149 M HN 0.384 nan 8.290 nan 0.000 0.425 150 A N 0.526 123.328 122.820 -0.030 0.000 2.121 150 A HA 0.280 5.319 4.320 1.197 0.000 0.218 150 A C 1.305 178.874 177.584 -0.024 0.000 1.154 150 A CA 1.037 53.060 52.037 -0.024 0.000 0.679 150 A CB -1.091 17.891 19.000 -0.029 0.000 0.795 150 A HN 0.586 nan 8.150 nan 0.000 0.458 151 G N -1.310 107.462 108.800 -0.047 0.000 2.855 151 G HA2 -0.173 4.505 3.960 1.197 0.000 0.352 151 G HA3 -0.173 4.505 3.960 1.197 0.000 0.352 151 G C -1.405 173.429 174.900 -0.110 0.000 1.415 151 G CA -0.103 44.960 45.100 -0.063 0.000 0.871 151 G HN 0.194 nan 8.290 nan 0.000 0.543 152 P HA 0.107 nan 4.420 nan 0.000 0.235 152 P C 0.121 177.071 177.300 -0.584 0.000 1.177 152 P CA 1.092 63.944 63.100 -0.413 0.000 0.785 152 P CB 0.182 31.541 31.700 -0.569 0.000 0.885 153 Y N 1.818 122.120 120.300 0.003 0.000 2.960 153 Y HA 0.328 5.594 4.550 1.193 0.000 0.343 153 Y C -1.907 173.992 175.900 -0.000 0.000 1.106 153 Y CA -2.812 55.290 58.100 0.002 0.000 1.221 153 Y CB 0.615 39.078 38.460 0.005 0.000 1.232 153 Y HN -0.037 nan 8.280 nan 0.000 0.577 154 P HA 0.079 nan 4.420 nan 0.000 0.230 154 P C -0.560 176.763 177.300 0.039 0.000 1.791 154 P CA 0.286 63.395 63.100 0.015 0.000 1.020 154 P CB 0.255 31.947 31.700 -0.014 0.000 1.977 155 D N 1.410 121.845 120.400 0.060 0.000 2.272 155 D HA 0.700 6.059 4.640 1.197 0.000 0.247 155 D C 0.636 176.953 176.300 0.028 0.000 0.990 155 D CA 0.263 54.294 54.000 0.052 0.000 0.931 155 D CB 1.940 42.786 40.800 0.076 0.000 1.195 155 D HN 0.180 nan 8.370 nan 0.000 0.477 156 K N 0.000 120.413 120.400 0.022 0.000 2.780 156 K HA 0.000 5.038 4.320 1.197 0.000 0.191 156 K CA 0.000 56.294 56.287 0.011 0.000 0.838 156 K CB 0.000 32.502 32.500 0.004 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543