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 3h87_1_A DATA FIRST_RESID 17 DATA SEQUENCE TDQRWLIDKS ALVRLTDSPD MEIWSNRIER GLVHITGVTR LEVGFSAECG DATA SEQUENCE EIARREFREP PLSAMPVEYL TPRIEDRALE VQTLLADRGH HRGPSIPDLL DATA SEQUENCE IAATAELSGL TVLHVDKDFD AIAALTGQKT ERLTHR 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.683 174.700 -0.029 0.000 1.109 17 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 17 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 18 D N 0.811 121.178 120.400 -0.055 0.000 2.363 18 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 18 D C 0.822 177.034 176.300 -0.147 0.000 1.020 18 D CA 0.516 54.471 54.000 -0.075 0.000 0.892 18 D CB 0.148 40.907 40.800 -0.067 0.000 0.900 18 D HN 0.580 nan 8.370 nan 0.000 0.531 19 Q N 1.516 121.188 119.800 -0.213 0.000 2.313 19 Q HA 0.093 4.433 4.340 -0.001 0.000 0.266 19 Q C 0.003 175.642 176.000 -0.602 0.000 0.989 19 Q CA -0.131 55.391 55.803 -0.467 0.000 0.890 19 Q CB 0.563 28.926 28.738 -0.624 0.000 1.200 19 Q HN 0.089 nan 8.270 nan 0.000 0.396 20 R N 3.164 123.278 120.500 -0.644 0.000 2.837 20 R HA 0.499 4.838 4.340 -0.001 0.000 0.271 20 R C -1.209 174.771 176.300 -0.533 0.000 0.993 20 R CA -0.720 55.110 56.100 -0.451 0.000 0.931 20 R CB 1.252 31.399 30.300 -0.255 0.000 1.206 20 R HN 0.553 nan 8.270 nan 0.000 0.474 21 W N 1.126 122.399 121.300 -0.045 0.000 2.799 21 W HA 0.468 5.127 4.660 -0.001 0.000 0.349 21 W C -0.917 175.558 176.519 -0.075 0.000 1.100 21 W CA -0.966 56.363 57.345 -0.027 0.000 1.174 21 W CB 2.170 31.671 29.460 0.068 0.000 1.427 21 W HN 0.294 nan 8.180 nan 0.000 0.547 22 L N 3.550 124.852 121.223 0.132 0.000 2.316 22 L HA 0.505 4.844 4.340 -0.001 0.000 0.280 22 L C -0.643 176.232 176.870 0.007 0.000 1.006 22 L CA -0.541 54.333 54.840 0.057 0.000 0.836 22 L CB 0.952 43.011 42.059 0.000 0.000 1.221 22 L HN 0.343 nan 8.230 nan 0.000 0.418 23 I N 4.048 124.615 120.570 -0.005 0.000 2.352 23 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 23 I C -0.069 176.000 176.117 -0.080 0.000 1.036 23 I CA -0.263 60.984 61.300 -0.089 0.000 1.336 23 I CB 0.868 38.797 38.000 -0.119 0.000 1.407 23 I HN 0.708 nan 8.210 nan 0.000 0.497 24 D N 5.364 125.694 120.400 -0.116 0.000 2.344 24 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 24 D C 1.225 177.512 176.300 -0.021 0.000 1.134 24 D CA -0.248 53.724 54.000 -0.045 0.000 0.930 24 D CB 1.131 41.909 40.800 -0.038 0.000 1.175 24 D HN 0.569 nan 8.370 nan 0.000 0.437 25 K N 0.193 120.607 120.400 0.024 0.000 2.160 25 K HA -0.211 4.108 4.320 -0.001 0.000 0.206 25 K C 1.644 178.235 176.600 -0.015 0.000 1.047 25 K CA 1.756 58.047 56.287 0.007 0.000 0.930 25 K CB -0.393 32.122 32.500 0.025 0.000 0.720 25 K HN 0.333 nan 8.250 nan 0.000 0.450 26 S N 0.826 116.533 115.700 0.012 0.000 2.402 26 S HA -0.021 4.448 4.470 -0.001 0.000 0.229 26 S C 2.271 176.811 174.600 -0.100 0.000 1.021 26 S CA 0.610 58.802 58.200 -0.013 0.000 0.974 26 S CB -0.222 63.021 63.200 0.071 0.000 0.800 26 S HN 0.476 nan 8.310 nan 0.000 0.484 27 A N 1.456 124.200 122.820 -0.126 0.000 1.911 27 A HA 0.338 4.657 4.320 -0.001 0.000 0.212 27 A C 2.100 179.558 177.584 -0.211 0.000 1.189 27 A CA 0.811 52.712 52.037 -0.226 0.000 0.639 27 A CB -0.795 18.020 19.000 -0.308 0.000 0.839 27 A HN 0.446 nan 8.150 nan 0.000 0.449 28 L N -0.152 120.979 121.223 -0.154 0.000 2.013 28 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 28 L C 2.261 179.067 176.870 -0.106 0.000 1.073 28 L CA 2.145 56.912 54.840 -0.122 0.000 0.753 28 L CB -0.382 41.632 42.059 -0.075 0.000 0.890 28 L HN 0.181 nan 8.230 nan 0.000 0.432 29 V N -0.766 119.091 119.914 -0.095 0.000 3.380 29 V HA -0.071 4.048 4.120 -0.001 0.000 0.268 29 V C 2.129 178.167 176.094 -0.095 0.000 1.168 29 V CA 1.060 63.313 62.300 -0.078 0.000 1.156 29 V CB -0.616 31.172 31.823 -0.057 0.000 0.785 29 V HN 0.508 nan 8.190 nan 0.000 0.487 30 R N -1.222 119.193 120.500 -0.142 0.000 2.437 30 R HA 0.312 4.651 4.340 -0.001 0.000 0.257 30 R C 1.764 177.995 176.300 -0.115 0.000 0.927 30 R CA -0.069 55.934 56.100 -0.162 0.000 1.078 30 R CB 0.192 30.282 30.300 -0.350 0.000 1.161 30 R HN 0.392 nan 8.270 nan 0.000 0.529 31 L N -0.015 121.137 121.223 -0.119 0.000 2.079 31 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 31 L C 2.475 179.331 176.870 -0.023 0.000 1.081 31 L CA 1.556 56.340 54.840 -0.093 0.000 0.752 31 L CB -0.523 41.475 42.059 -0.102 0.000 0.896 31 L HN 0.163 nan 8.230 nan 0.000 0.433 32 T N -1.271 113.270 114.554 -0.021 0.000 2.929 32 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 32 T C 1.127 175.837 174.700 0.016 0.000 1.085 32 T CA 1.377 63.477 62.100 -0.001 0.000 1.125 32 T CB -0.186 68.677 68.868 -0.008 0.000 0.874 32 T HN 0.265 nan 8.240 nan 0.000 0.494 33 D N 0.924 121.340 120.400 0.027 0.000 2.388 33 D HA 0.225 4.864 4.640 -0.001 0.000 0.221 33 D C 0.002 176.354 176.300 0.087 0.000 1.133 33 D CA 0.060 54.095 54.000 0.059 0.000 0.831 33 D CB 0.405 41.257 40.800 0.086 0.000 0.962 33 D HN 0.256 nan 8.370 nan 0.000 0.502 34 S N 1.432 117.177 115.700 0.076 0.000 2.525 34 S HA 0.262 4.731 4.470 -0.001 0.000 0.278 34 S C -1.577 173.070 174.600 0.078 0.000 1.234 34 S CA -1.487 56.772 58.200 0.098 0.000 1.058 34 S CB 1.530 64.798 63.200 0.112 0.000 0.983 34 S HN -0.133 nan 8.310 nan 0.000 0.495 35 P HA 0.017 nan 4.420 nan 0.000 0.228 35 P C -0.030 177.294 177.300 0.040 0.000 1.151 35 P CA 0.814 63.937 63.100 0.039 0.000 0.770 35 P CB 0.056 31.769 31.700 0.022 0.000 0.786 36 D N -1.205 119.244 120.400 0.083 0.000 2.358 36 D HA 0.104 4.744 4.640 -0.001 0.000 0.224 36 D C 1.576 177.949 176.300 0.121 0.000 1.123 36 D CA -0.143 53.892 54.000 0.058 0.000 0.833 36 D CB -0.284 40.562 40.800 0.077 0.000 0.946 36 D HN 0.137 nan 8.370 nan 0.000 0.505 37 M N 0.414 120.089 119.600 0.125 0.000 2.089 37 M HA -0.265 4.214 4.480 -0.001 0.000 0.257 37 M C 1.983 178.327 176.300 0.075 0.000 1.071 37 M CA 1.725 57.099 55.300 0.122 0.000 1.096 37 M CB 0.127 32.767 32.600 0.066 0.000 1.330 37 M HN -0.045 nan 8.290 nan 0.000 0.403 38 E N -0.102 120.107 120.200 0.014 0.000 2.077 38 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 38 E C 1.827 178.390 176.600 -0.061 0.000 0.989 38 E CA 1.564 57.955 56.400 -0.017 0.000 0.800 38 E CB -0.231 29.452 29.700 -0.028 0.000 0.746 38 E HN 0.563 nan 8.360 nan 0.000 0.452 39 I N -0.105 120.378 120.570 -0.145 0.000 2.252 39 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 39 I C 1.528 177.442 176.117 -0.337 0.000 1.102 39 I CA 1.460 62.588 61.300 -0.286 0.000 1.385 39 I CB -0.310 37.425 38.000 -0.443 0.000 1.064 39 I HN 0.268 nan 8.210 nan 0.000 0.414 40 W N 0.282 121.496 121.300 -0.143 0.000 2.388 40 W HA -0.145 4.515 4.660 -0.000 0.000 0.294 40 W C 2.805 179.254 176.519 -0.116 0.000 1.212 40 W CA 1.145 58.382 57.345 -0.180 0.000 1.271 40 W CB -0.625 28.722 29.460 -0.188 0.000 1.126 40 W HN -0.017 nan 8.180 nan 0.000 0.535 41 S N 0.112 115.886 115.700 0.124 0.000 2.370 41 S HA -0.273 4.196 4.470 -0.001 0.000 0.226 41 S C 1.704 176.328 174.600 0.040 0.000 1.033 41 S CA 1.581 59.822 58.200 0.069 0.000 1.011 41 S CB -0.768 62.456 63.200 0.041 0.000 0.852 41 S HN 0.394 nan 8.310 nan 0.000 0.457 42 N N 1.233 119.934 118.700 0.002 0.000 2.120 42 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 42 N C 1.795 177.311 175.510 0.010 0.000 1.024 42 N CA 0.956 54.001 53.050 -0.008 0.000 0.852 42 N CB -0.060 38.402 38.487 -0.041 0.000 1.003 42 N HN 0.364 nan 8.380 nan 0.000 0.424 43 R N 0.265 120.763 120.500 -0.003 0.000 2.096 43 R HA 0.012 4.352 4.340 -0.001 0.000 0.235 43 R C 2.418 178.793 176.300 0.124 0.000 1.127 43 R CA 1.056 57.189 56.100 0.055 0.000 0.968 43 R CB -0.177 30.114 30.300 -0.015 0.000 0.861 43 R HN 0.312 nan 8.270 nan 0.000 0.440 44 I N 0.861 121.503 120.570 0.120 0.000 2.179 44 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 44 I C 2.007 178.174 176.117 0.084 0.000 1.088 44 I CA 1.418 62.786 61.300 0.114 0.000 1.357 44 I CB -0.272 37.782 38.000 0.090 0.000 1.051 44 I HN 0.195 nan 8.210 nan 0.000 0.409 45 E N 0.646 120.883 120.200 0.063 0.000 2.130 45 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 45 E C 2.083 178.715 176.600 0.053 0.000 0.998 45 E CA 1.130 57.558 56.400 0.047 0.000 0.806 45 E CB -0.086 29.634 29.700 0.034 0.000 0.738 45 E HN 0.440 nan 8.360 nan 0.000 0.459 46 R N -0.894 119.647 120.500 0.068 0.000 2.310 46 R HA 0.080 4.419 4.340 -0.001 0.000 0.202 46 R C 1.070 177.428 176.300 0.097 0.000 0.933 46 R CA 0.499 56.643 56.100 0.074 0.000 1.054 46 R CB 0.575 30.920 30.300 0.075 0.000 0.985 46 R HN 0.241 nan 8.270 nan 0.000 0.489 47 G N 0.718 109.585 108.800 0.112 0.000 2.136 47 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.242 47 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.242 47 G C 0.532 175.581 174.900 0.248 0.000 0.989 47 G CA -0.081 45.096 45.100 0.128 0.000 0.682 47 G HN 0.285 nan 8.290 nan 0.000 0.522 48 L N -0.333 121.054 121.223 0.275 0.000 2.558 48 L HA 0.267 4.607 4.340 -0.001 0.000 0.225 48 L C 0.625 177.783 176.870 0.480 0.000 1.128 48 L CA 0.295 55.356 54.840 0.368 0.000 0.868 48 L CB 0.424 42.721 42.059 0.398 0.000 1.006 48 L HN 0.145 nan 8.230 nan 0.000 0.454 49 V N -0.200 119.970 119.914 0.428 0.000 2.326 49 V HA 0.276 4.395 4.120 -0.001 0.000 0.281 49 V C -0.116 176.200 176.094 0.369 0.000 1.015 49 V CA -0.669 61.857 62.300 0.376 0.000 0.823 49 V CB 0.865 32.827 31.823 0.232 0.000 1.009 49 V HN 0.181 nan 8.190 nan 0.000 0.436 50 H N 4.029 123.163 119.070 0.107 0.000 2.517 50 H HA 0.699 5.254 4.556 -0.001 0.000 0.346 50 H C -0.721 174.616 175.328 0.015 0.000 1.222 50 H CA -0.770 55.305 56.048 0.045 0.000 1.314 50 H CB 2.842 32.623 29.762 0.031 0.000 1.609 50 H HN 0.480 nan 8.280 nan 0.000 0.571 51 I N 0.927 121.554 120.570 0.095 0.000 2.802 51 I HA 0.138 4.308 4.170 -0.001 0.000 0.298 51 I C -0.037 176.058 176.117 -0.037 0.000 1.176 51 I CA -0.550 60.765 61.300 0.025 0.000 1.025 51 I CB 2.251 40.261 38.000 0.017 0.000 1.243 51 I HN 0.712 nan 8.210 nan 0.000 0.424 52 T N 2.161 116.694 114.554 -0.035 0.000 2.849 52 T HA 0.320 4.670 4.350 -0.001 0.000 0.284 52 T C 1.185 175.816 174.700 -0.114 0.000 1.004 52 T CA 0.028 62.080 62.100 -0.080 0.000 1.021 52 T CB 1.511 70.366 68.868 -0.022 0.000 1.013 52 T HN 0.772 nan 8.240 nan 0.000 0.527 53 G N 0.324 109.020 108.800 -0.174 0.000 2.422 53 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 53 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 53 G C 1.413 176.305 174.900 -0.013 0.000 1.146 53 G CA 0.763 45.800 45.100 -0.105 0.000 0.769 53 G HN 0.641 nan 8.290 nan 0.000 0.547 54 V N 1.020 120.938 119.914 0.008 0.000 2.343 54 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 54 V C 3.153 179.268 176.094 0.035 0.000 1.051 54 V CA 2.346 64.661 62.300 0.026 0.000 1.036 54 V CB -0.867 30.972 31.823 0.027 0.000 0.654 54 V HN 0.395 nan 8.190 nan 0.000 0.451 55 T N -0.526 114.048 114.554 0.034 0.000 2.867 55 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 55 T C 2.048 176.804 174.700 0.093 0.000 1.057 55 T CA 1.301 63.432 62.100 0.052 0.000 1.136 55 T CB -0.225 68.667 68.868 0.041 0.000 0.874 55 T HN 0.425 nan 8.240 nan 0.000 0.466 56 R N 0.484 121.041 120.500 0.095 0.000 2.081 56 R HA 0.069 4.408 4.340 -0.001 0.000 0.235 56 R C 2.367 178.802 176.300 0.226 0.000 1.131 56 R CA 0.998 57.216 56.100 0.197 0.000 0.960 56 R CB -0.506 29.805 30.300 0.020 0.000 0.856 56 R HN 0.340 nan 8.270 nan 0.000 0.436 57 L N 0.627 121.923 121.223 0.122 0.000 2.131 57 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 57 L C 2.103 179.078 176.870 0.175 0.000 1.092 57 L CA 1.346 56.270 54.840 0.140 0.000 0.759 57 L CB -0.266 41.846 42.059 0.087 0.000 0.903 57 L HN 0.254 nan 8.230 nan 0.000 0.435 58 E N -0.619 119.657 120.200 0.125 0.000 2.072 58 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 58 E C 2.291 178.988 176.600 0.161 0.000 0.985 58 E CA 1.173 57.637 56.400 0.108 0.000 0.801 58 E CB -0.077 29.651 29.700 0.046 0.000 0.750 58 E HN 0.243 nan 8.360 nan 0.000 0.452 59 V N 1.052 121.060 119.914 0.156 0.000 2.287 59 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 59 V C 2.371 178.540 176.094 0.125 0.000 1.053 59 V CA 2.145 64.509 62.300 0.107 0.000 1.027 59 V CB -1.020 30.848 31.823 0.075 0.000 0.646 59 V HN 0.441 nan 8.190 nan 0.000 0.447 60 G N -1.467 107.492 108.800 0.265 0.000 2.422 60 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 60 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 60 G C 1.577 176.586 174.900 0.182 0.000 1.146 60 G CA 0.844 46.093 45.100 0.248 0.000 0.769 60 G HN 0.491 nan 8.290 nan 0.000 0.547 61 F N 2.455 122.447 119.950 0.069 0.000 2.171 61 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 61 F C 2.941 178.755 175.800 0.023 0.000 1.090 61 F CA 1.926 59.951 58.000 0.041 0.000 1.293 61 F CB 0.075 39.096 39.000 0.036 0.000 1.013 61 F HN 0.258 nan 8.300 nan 0.000 0.486 62 S N 0.236 116.070 115.700 0.224 0.000 2.496 62 S HA 0.263 4.733 4.470 -0.001 0.000 0.224 62 S C 1.105 175.715 174.600 0.017 0.000 0.996 62 S CA 0.045 58.320 58.200 0.125 0.000 0.927 62 S CB -0.850 62.419 63.200 0.114 0.000 0.774 62 S HN 0.336 nan 8.310 nan 0.000 0.524 63 A N 1.553 124.369 122.820 -0.007 0.000 2.462 63 A HA 0.345 4.664 4.320 -0.001 0.000 0.243 63 A C 1.049 178.601 177.584 -0.053 0.000 1.076 63 A CA -0.057 51.955 52.037 -0.041 0.000 0.773 63 A CB 0.077 19.046 19.000 -0.052 0.000 1.010 63 A HN 0.552 nan 8.150 nan 0.000 0.493 64 E N 0.074 120.245 120.200 -0.049 0.000 2.150 64 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 64 E C 0.510 177.080 176.600 -0.050 0.000 0.985 64 E CA 1.402 57.772 56.400 -0.050 0.000 0.814 64 E CB -0.077 29.600 29.700 -0.038 0.000 0.752 64 E HN 0.905 nan 8.360 nan 0.000 0.466 65 C N -4.777 114.499 119.300 -0.040 0.000 3.320 65 C HA 0.704 5.163 4.460 -0.001 0.000 0.335 65 C C 1.700 176.681 174.990 -0.015 0.000 1.430 65 C CA -0.418 58.582 59.018 -0.030 0.000 1.271 65 C CB 0.861 28.586 27.740 -0.024 0.000 1.609 65 C HN 0.160 nan 8.230 nan 0.000 0.457 66 G N 0.185 108.983 108.800 -0.003 0.000 2.422 66 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.218 66 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.218 66 G C 1.191 176.104 174.900 0.022 0.000 1.140 66 G CA 1.141 46.253 45.100 0.019 0.000 0.775 66 G HN 0.868 nan 8.290 nan 0.000 0.545 67 E N 0.706 120.910 120.200 0.007 0.000 2.051 67 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 67 E C 2.552 179.147 176.600 -0.007 0.000 0.991 67 E CA 0.618 57.021 56.400 0.004 0.000 0.799 67 E CB -0.347 29.351 29.700 -0.003 0.000 0.748 67 E HN 0.520 nan 8.360 nan 0.000 0.449 68 I N 1.167 121.723 120.570 -0.023 0.000 2.252 68 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 68 I C 2.473 178.540 176.117 -0.082 0.000 1.102 68 I CA 1.007 62.279 61.300 -0.048 0.000 1.385 68 I CB -0.311 37.659 38.000 -0.050 0.000 1.064 68 I HN -0.001 nan 8.210 nan 0.000 0.414 69 A N 0.874 123.657 122.820 -0.061 0.000 1.883 69 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 69 A C 2.401 179.952 177.584 -0.056 0.000 1.186 69 A CA 1.555 53.530 52.037 -0.103 0.000 0.624 69 A CB -0.591 18.453 19.000 0.073 0.000 0.822 69 A HN 0.302 nan 8.150 nan 0.000 0.444 70 R N -1.075 119.473 120.500 0.080 0.000 2.081 70 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 70 R C 2.547 178.889 176.300 0.070 0.000 1.131 70 R CA 1.535 57.722 56.100 0.145 0.000 0.960 70 R CB -0.329 30.030 30.300 0.098 0.000 0.856 70 R HN 0.599 nan 8.270 nan 0.000 0.436 71 R N 0.931 121.428 120.500 -0.005 0.000 2.073 71 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 71 R C 1.754 178.011 176.300 -0.071 0.000 1.134 71 R CA 1.388 57.473 56.100 -0.025 0.000 0.952 71 R CB 0.049 30.328 30.300 -0.035 0.000 0.850 71 R HN 0.098 nan 8.270 nan 0.000 0.433 72 E N 0.189 120.280 120.200 -0.182 0.000 2.085 72 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 72 E C 1.811 178.258 176.600 -0.255 0.000 0.994 72 E CA 1.194 57.430 56.400 -0.274 0.000 0.801 72 E CB -0.301 29.139 29.700 -0.434 0.000 0.743 72 E HN 0.345 nan 8.360 nan 0.000 0.453 73 F N 0.916 120.869 119.950 0.005 0.000 2.407 73 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 73 F C 2.304 178.107 175.800 0.005 0.000 1.097 73 F CA 0.946 58.949 58.000 0.006 0.000 1.422 73 F CB -0.304 38.702 39.000 0.010 0.000 1.067 73 F HN 0.084 nan 8.300 nan 0.000 0.539 74 R N -0.458 120.123 120.500 0.135 0.000 2.312 74 R HA 0.153 4.492 4.340 -0.001 0.000 0.205 74 R C 0.132 176.461 176.300 0.048 0.000 0.904 74 R CA 0.237 56.390 56.100 0.089 0.000 1.052 74 R CB -0.048 30.296 30.300 0.074 0.000 1.014 74 R HN 0.025 nan 8.270 nan 0.000 0.503 75 E N 1.900 122.116 120.200 0.026 0.000 2.227 75 E HA 0.377 4.727 4.350 -0.001 0.000 0.268 75 E C -2.538 174.068 176.600 0.010 0.000 0.990 75 E CA -2.697 53.709 56.400 0.010 0.000 0.856 75 E CB 1.437 31.131 29.700 -0.009 0.000 1.159 75 E HN -0.033 nan 8.360 nan 0.000 0.401 76 P HA 0.094 nan 4.420 nan 0.000 0.271 76 P C -1.753 175.546 177.300 -0.002 0.000 1.218 76 P CA -0.839 62.267 63.100 0.010 0.000 0.780 76 P CB 0.210 31.917 31.700 0.012 0.000 0.901 77 P HA 0.103 nan 4.420 nan 0.000 0.239 77 P C 1.283 178.596 177.300 0.022 0.000 1.188 77 P CA 0.646 63.753 63.100 0.011 0.000 0.794 77 P CB 0.291 31.994 31.700 0.006 0.000 0.937 78 L N 0.965 122.202 121.223 0.024 0.000 2.131 78 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 78 L C 2.647 179.561 176.870 0.074 0.000 1.092 78 L CA 1.890 56.767 54.840 0.061 0.000 0.759 78 L CB -1.100 41.017 42.059 0.096 0.000 0.903 78 L HN 0.095 nan 8.230 nan 0.000 0.435 79 S N -0.108 115.629 115.700 0.062 0.000 2.469 79 S HA -0.073 4.396 4.470 -0.001 0.000 0.238 79 S C 1.755 176.376 174.600 0.036 0.000 0.998 79 S CA 0.754 58.987 58.200 0.056 0.000 0.957 79 S CB -0.201 63.027 63.200 0.047 0.000 0.764 79 S HN 0.360 nan 8.310 nan 0.000 0.514 80 A N 0.425 123.265 122.820 0.032 0.000 2.348 80 A HA 0.565 4.885 4.320 -0.001 0.000 0.224 80 A C 0.684 178.281 177.584 0.022 0.000 1.227 80 A CA -0.411 51.642 52.037 0.027 0.000 0.885 80 A CB -0.236 18.784 19.000 0.034 0.000 0.933 80 A HN 0.559 nan 8.150 nan 0.000 0.506 81 M N 1.671 121.280 119.600 0.016 0.000 2.061 81 M HA 0.304 4.783 4.480 -0.001 0.000 0.346 81 M C -2.708 173.548 176.300 -0.074 0.000 1.112 81 M CA -1.870 53.430 55.300 0.001 0.000 1.021 81 M CB 1.272 33.890 32.600 0.031 0.000 1.530 81 M HN -0.098 nan 8.290 nan 0.000 0.437 82 P HA 0.074 nan 4.420 nan 0.000 0.268 82 P C -0.784 176.364 177.300 -0.254 0.000 1.205 82 P CA -0.260 62.660 63.100 -0.300 0.000 0.771 82 P CB 0.508 31.820 31.700 -0.646 0.000 0.858 83 V N 3.817 123.608 119.914 -0.205 0.000 2.465 83 V HA 0.157 4.277 4.120 -0.001 0.000 0.279 83 V C 0.550 176.459 176.094 -0.308 0.000 1.045 83 V CA -0.182 61.938 62.300 -0.301 0.000 0.938 83 V CB 0.813 32.355 31.823 -0.468 0.000 0.986 83 V HN 0.451 nan 8.190 nan 0.000 0.467 84 E N 4.004 124.060 120.200 -0.240 0.000 2.092 84 E HA 0.365 4.714 4.350 -0.001 0.000 0.271 84 E C -1.216 175.278 176.600 -0.177 0.000 0.919 84 E CA -0.296 56.046 56.400 -0.095 0.000 0.760 84 E CB 1.518 31.241 29.700 0.039 0.000 1.106 84 E HN 0.575 nan 8.360 nan 0.000 0.408 85 Y N 1.133 121.452 120.300 0.032 0.000 2.354 85 Y HA 0.262 4.812 4.550 -0.001 0.000 0.322 85 Y C 1.037 176.951 175.900 0.022 0.000 1.253 85 Y CA -0.582 57.530 58.100 0.020 0.000 1.272 85 Y CB 0.798 39.264 38.460 0.009 0.000 1.255 85 Y HN 0.310 nan 8.280 nan 0.000 0.500 86 L N 1.600 122.940 121.223 0.195 0.000 2.464 86 L HA 0.343 4.682 4.340 -0.001 0.000 0.264 86 L C 0.447 177.372 176.870 0.092 0.000 1.199 86 L CA -0.116 54.790 54.840 0.111 0.000 0.818 86 L CB 0.549 42.659 42.059 0.085 0.000 1.102 86 L HN 0.799 nan 8.230 nan 0.000 0.473 87 T N -2.163 112.428 114.554 0.062 0.000 2.901 87 T HA 0.424 4.773 4.350 -0.001 0.000 0.293 87 T C -2.269 172.450 174.700 0.032 0.000 1.084 87 T CA -1.815 60.311 62.100 0.043 0.000 1.008 87 T CB 1.923 70.815 68.868 0.039 0.000 1.170 87 T HN 0.212 nan 8.240 nan 0.000 0.509 88 P HA -0.029 nan 4.420 nan 0.000 0.216 88 P C 1.579 178.889 177.300 0.018 0.000 1.153 88 P CA 1.053 64.163 63.100 0.018 0.000 0.858 88 P CB 0.092 31.800 31.700 0.012 0.000 0.789 89 R N -0.873 119.638 120.500 0.018 0.000 2.081 89 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 89 R C 2.343 178.654 176.300 0.020 0.000 1.131 89 R CA 1.200 57.310 56.100 0.016 0.000 0.960 89 R CB -0.848 29.461 30.300 0.016 0.000 0.856 89 R HN 0.244 nan 8.270 nan 0.000 0.436 90 I N 0.739 121.324 120.570 0.026 0.000 2.202 90 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 90 I C 2.088 178.222 176.117 0.028 0.000 1.091 90 I CA 1.394 62.711 61.300 0.029 0.000 1.368 90 I CB -0.241 37.782 38.000 0.038 0.000 1.058 90 I HN 0.201 nan 8.210 nan 0.000 0.410 91 E N 0.668 120.885 120.200 0.027 0.000 2.077 91 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 91 E C 1.662 178.273 176.600 0.018 0.000 0.989 91 E CA 1.318 57.732 56.400 0.024 0.000 0.800 91 E CB -0.111 29.603 29.700 0.023 0.000 0.746 91 E HN 0.451 nan 8.360 nan 0.000 0.452 92 D N 0.227 120.636 120.400 0.016 0.000 2.117 92 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 92 D C 1.966 178.273 176.300 0.011 0.000 0.982 92 D CA 0.824 54.831 54.000 0.011 0.000 0.828 92 D CB -0.109 40.697 40.800 0.009 0.000 0.967 92 D HN -0.061 nan 8.370 nan 0.000 0.464 93 R N 1.219 121.728 120.500 0.014 0.000 2.081 93 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 93 R C 1.930 178.239 176.300 0.016 0.000 1.131 93 R CA 1.677 57.785 56.100 0.015 0.000 0.960 93 R CB -0.830 29.481 30.300 0.017 0.000 0.856 93 R HN 0.067 nan 8.270 nan 0.000 0.436 94 A N 0.545 123.377 122.820 0.020 0.000 1.908 94 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 94 A C 2.103 179.696 177.584 0.015 0.000 1.181 94 A CA 1.666 53.715 52.037 0.020 0.000 0.627 94 A CB -0.787 18.227 19.000 0.024 0.000 0.818 94 A HN 0.378 nan 8.150 nan 0.000 0.445 95 L N -0.068 121.163 121.223 0.012 0.000 2.056 95 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 95 L C 2.340 179.211 176.870 0.001 0.000 1.078 95 L CA 2.612 57.457 54.840 0.008 0.000 0.749 95 L CB -0.561 41.502 42.059 0.006 0.000 0.901 95 L HN 0.617 nan 8.230 nan 0.000 0.433 96 E N -0.922 119.279 120.200 0.002 0.000 2.058 96 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 96 E C 2.051 178.649 176.600 -0.003 0.000 0.997 96 E CA 1.907 58.305 56.400 -0.003 0.000 0.801 96 E CB -0.054 29.646 29.700 0.000 0.000 0.746 96 E HN 0.396 nan 8.360 nan 0.000 0.450 97 V N 1.230 121.147 119.914 0.005 0.000 2.343 97 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 97 V C 2.597 178.696 176.094 0.008 0.000 1.051 97 V CA 2.162 64.467 62.300 0.008 0.000 1.036 97 V CB -0.666 31.166 31.823 0.015 0.000 0.654 97 V HN 0.396 nan 8.190 nan 0.000 0.451 98 Q N -0.050 119.756 119.800 0.011 0.000 2.096 98 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 98 Q C 2.224 178.213 176.000 -0.019 0.000 0.982 98 Q CA 2.416 58.233 55.803 0.023 0.000 0.850 98 Q CB -0.198 28.562 28.738 0.037 0.000 0.901 98 Q HN 0.677 nan 8.270 nan 0.000 0.422 99 T N 1.461 115.990 114.554 -0.043 0.000 2.821 99 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 99 T C 1.831 176.483 174.700 -0.080 0.000 1.046 99 T CA 1.068 63.116 62.100 -0.087 0.000 1.139 99 T CB -0.138 68.693 68.868 -0.061 0.000 0.871 99 T HN 0.245 nan 8.240 nan 0.000 0.454 100 L N 0.306 121.506 121.223 -0.039 0.000 2.046 100 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 100 L C 2.479 179.340 176.870 -0.014 0.000 1.077 100 L CA 1.095 55.921 54.840 -0.024 0.000 0.747 100 L CB -0.652 41.405 42.059 -0.003 0.000 0.896 100 L HN 0.241 nan 8.230 nan 0.000 0.432 101 L N -0.236 120.993 121.223 0.009 0.000 2.046 101 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 101 L C 2.860 179.739 176.870 0.015 0.000 1.077 101 L CA 1.264 56.140 54.840 0.061 0.000 0.747 101 L CB -0.708 41.416 42.059 0.109 0.000 0.896 101 L HN 0.242 nan 8.230 nan 0.000 0.432 102 A N -0.482 122.270 122.820 -0.114 0.000 1.972 102 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 102 A C 1.882 179.343 177.584 -0.203 0.000 1.169 102 A CA 1.776 53.604 52.037 -0.350 0.000 0.635 102 A CB -0.467 18.036 19.000 -0.829 0.000 0.810 102 A HN 0.363 nan 8.150 nan 0.000 0.446 103 D N -0.337 119.979 120.400 -0.140 0.000 2.178 103 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 103 D C 1.830 178.067 176.300 -0.105 0.000 0.980 103 D CA 1.081 55.020 54.000 -0.102 0.000 0.842 103 D CB -0.190 40.568 40.800 -0.069 0.000 0.948 103 D HN 0.480 nan 8.370 nan 0.000 0.472 104 R N -0.855 119.570 120.500 -0.125 0.000 2.334 104 R HA 0.262 4.602 4.340 -0.001 0.000 0.216 104 R C 1.112 177.113 176.300 -0.499 0.000 0.905 104 R CA 0.468 56.436 56.100 -0.219 0.000 1.064 104 R CB 0.723 30.964 30.300 -0.098 0.000 1.046 104 R HN 0.086 nan 8.270 nan 0.000 0.508 105 G N 0.720 109.335 108.800 -0.308 0.000 2.137 105 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.237 105 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.237 105 G C 0.058 174.838 174.900 -0.198 0.000 1.002 105 G CA 0.236 45.189 45.100 -0.245 0.000 0.702 105 G HN 0.605 nan 8.290 nan 0.000 0.515 106 H N -1.213 117.917 119.070 0.100 0.000 2.923 106 H HA 0.158 4.714 4.556 -0.001 0.000 0.268 106 H C 1.934 177.309 175.328 0.079 0.000 1.148 106 H CA 0.180 56.264 56.048 0.059 0.000 1.146 106 H CB 0.275 30.051 29.762 0.025 0.000 1.607 106 H HN 0.625 nan 8.280 nan 0.000 0.566 107 H N 0.450 119.550 119.070 0.049 0.000 2.556 107 H HA 0.135 4.690 4.556 -0.001 0.000 0.268 107 H C 1.001 176.326 175.328 -0.005 0.000 0.996 107 H CA 0.253 56.308 56.048 0.012 0.000 1.157 107 H CB 0.073 29.832 29.762 -0.005 0.000 1.355 107 H HN 0.271 nan 8.280 nan 0.000 0.597 108 R N 0.592 120.924 120.500 -0.280 0.000 2.393 108 R HA 0.169 4.508 4.340 -0.001 0.000 0.244 108 R C 1.643 177.870 176.300 -0.121 0.000 0.920 108 R CA 0.349 56.295 56.100 -0.255 0.000 1.076 108 R CB 0.639 30.769 30.300 -0.283 0.000 1.119 108 R HN 0.373 nan 8.270 nan 0.000 0.524 109 G N 2.556 111.314 108.800 -0.070 0.000 2.654 109 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.215 109 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.215 109 G C -1.735 173.101 174.900 -0.107 0.000 1.310 109 G CA 0.007 45.065 45.100 -0.071 0.000 0.866 109 G HN 0.123 nan 8.290 nan 0.000 0.558 110 P HA 0.195 nan 4.420 nan 0.000 0.264 110 P C 0.208 177.427 177.300 -0.135 0.000 1.193 110 P CA -0.184 62.811 63.100 -0.176 0.000 0.763 110 P CB 1.156 32.746 31.700 -0.183 0.000 0.810 111 S N 2.854 118.464 115.700 -0.149 0.000 2.634 111 S HA 0.241 4.710 4.470 -0.001 0.000 0.261 111 S C 1.369 175.920 174.600 -0.082 0.000 1.271 111 S CA -0.516 57.620 58.200 -0.106 0.000 0.985 111 S CB 0.146 63.285 63.200 -0.101 0.000 0.968 111 S HN 0.299 nan 8.310 nan 0.000 0.568 112 I N 1.135 121.672 120.570 -0.056 0.000 2.163 112 I HA -0.076 4.093 4.170 -0.001 0.000 0.243 112 I C -0.798 175.305 176.117 -0.023 0.000 1.085 112 I CA 1.024 62.305 61.300 -0.032 0.000 1.347 112 I CB -1.567 36.419 38.000 -0.023 0.000 1.044 112 I HN 0.502 nan 8.210 nan 0.000 0.408 113 P HA -0.156 nan 4.420 nan 0.000 0.215 113 P C 0.973 178.290 177.300 0.029 0.000 1.153 113 P CA 1.505 64.608 63.100 0.004 0.000 0.853 113 P CB -0.079 31.619 31.700 -0.003 0.000 0.788 114 D N -0.713 119.661 120.400 -0.043 0.000 2.104 114 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 114 D C 2.048 178.331 176.300 -0.028 0.000 0.994 114 D CA 1.070 54.987 54.000 -0.139 0.000 0.830 114 D CB -0.854 39.644 40.800 -0.504 0.000 0.959 114 D HN 0.174 nan 8.370 nan 0.000 0.452 115 L N 0.147 121.343 121.223 -0.044 0.000 2.046 115 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 115 L C 2.593 179.493 176.870 0.049 0.000 1.077 115 L CA 0.713 55.555 54.840 0.003 0.000 0.747 115 L CB -0.350 41.705 42.059 -0.006 0.000 0.896 115 L HN 0.030 nan 8.230 nan 0.000 0.432 116 L N -0.679 120.573 121.223 0.048 0.000 2.056 116 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 116 L C 2.472 179.389 176.870 0.078 0.000 1.078 116 L CA 1.265 56.138 54.840 0.054 0.000 0.749 116 L CB -0.329 41.755 42.059 0.042 0.000 0.901 116 L HN 0.199 nan 8.230 nan 0.000 0.433 117 I N -0.209 120.432 120.570 0.118 0.000 2.179 117 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 117 I C 2.787 178.985 176.117 0.134 0.000 1.088 117 I CA 1.224 62.601 61.300 0.129 0.000 1.357 117 I CB -0.408 37.703 38.000 0.186 0.000 1.051 117 I HN 0.191 nan 8.210 nan 0.000 0.409 118 A N 0.609 123.567 122.820 0.231 0.000 1.902 118 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 118 A C 2.508 180.146 177.584 0.091 0.000 1.181 118 A CA 1.924 54.074 52.037 0.188 0.000 0.623 118 A CB -0.890 18.264 19.000 0.256 0.000 0.818 118 A HN 0.435 nan 8.150 nan 0.000 0.443 119 A N -1.179 121.686 122.820 0.075 0.000 1.930 119 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 119 A C 2.272 179.879 177.584 0.038 0.000 1.175 119 A CA 2.148 54.214 52.037 0.048 0.000 0.627 119 A CB -1.158 17.867 19.000 0.041 0.000 0.815 119 A HN 0.430 nan 8.150 nan 0.000 0.443 120 T N 0.426 115.006 114.554 0.043 0.000 2.708 120 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 120 T C 2.251 176.962 174.700 0.018 0.000 1.037 120 T CA 1.686 63.806 62.100 0.034 0.000 1.146 120 T CB -0.470 68.420 68.868 0.037 0.000 0.865 120 T HN 0.595 nan 8.240 nan 0.000 0.435 121 A N 1.291 124.118 122.820 0.012 0.000 1.902 121 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 121 A C 2.223 179.797 177.584 -0.018 0.000 1.181 121 A CA 1.996 54.024 52.037 -0.016 0.000 0.623 121 A CB -0.678 18.306 19.000 -0.026 0.000 0.818 121 A HN 0.627 nan 8.150 nan 0.000 0.443 122 E N -0.248 119.953 120.200 0.002 0.000 2.058 122 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 122 E C 1.765 178.362 176.600 -0.005 0.000 0.997 122 E CA 1.300 57.700 56.400 -0.000 0.000 0.801 122 E CB -0.166 29.543 29.700 0.015 0.000 0.746 122 E HN 0.627 nan 8.360 nan 0.000 0.450 123 L N -0.038 121.186 121.223 0.003 0.000 2.446 123 L HA 0.064 4.404 4.340 -0.001 0.000 0.219 123 L C 1.713 178.583 176.870 0.001 0.000 1.116 123 L CA 0.255 55.098 54.840 0.004 0.000 0.844 123 L CB 0.316 42.383 42.059 0.014 0.000 0.970 123 L HN 0.021 nan 8.230 nan 0.000 0.457 124 S N -0.377 115.320 115.700 -0.004 0.000 2.539 124 S HA 0.255 4.725 4.470 -0.001 0.000 0.221 124 S C 1.165 175.742 174.600 -0.039 0.000 0.987 124 S CA 0.468 58.664 58.200 -0.007 0.000 0.929 124 S CB 0.821 64.029 63.200 0.013 0.000 0.832 124 S HN 0.532 nan 8.310 nan 0.000 0.492 125 G N 1.864 110.632 108.800 -0.053 0.000 2.248 125 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.263 125 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.263 125 G C -0.356 174.461 174.900 -0.138 0.000 1.082 125 G CA -0.112 44.939 45.100 -0.083 0.000 0.863 125 G HN 0.434 nan 8.290 nan 0.000 0.495 126 L N -0.589 120.551 121.223 -0.138 0.000 2.354 126 L HA 0.693 5.032 4.340 -0.001 0.000 0.264 126 L C 0.419 177.190 176.870 -0.165 0.000 1.008 126 L CA -1.114 53.610 54.840 -0.193 0.000 0.819 126 L CB 2.221 44.179 42.059 -0.168 0.000 1.339 126 L HN 0.079 nan 8.230 nan 0.000 0.420 127 T N 1.301 115.713 114.554 -0.238 0.000 2.743 127 T HA 0.301 4.650 4.350 -0.001 0.000 0.293 127 T C 0.022 174.725 174.700 0.006 0.000 0.945 127 T CA -0.405 61.608 62.100 -0.144 0.000 1.030 127 T CB 1.166 69.865 68.868 -0.281 0.000 0.912 127 T HN 0.199 nan 8.240 nan 0.000 0.483 128 V N 5.089 124.999 119.914 -0.006 0.000 2.529 128 V HA 0.130 4.250 4.120 -0.001 0.000 0.292 128 V C 0.203 176.312 176.094 0.026 0.000 1.028 128 V CA -0.411 61.845 62.300 -0.073 0.000 1.074 128 V CB 0.464 32.113 31.823 -0.289 0.000 0.958 128 V HN 0.595 nan 8.190 nan 0.000 0.481 129 L N 7.402 128.606 121.223 -0.030 0.000 2.287 129 L HA 0.710 5.050 4.340 -0.001 0.000 0.287 129 L C -0.372 176.365 176.870 -0.221 0.000 1.022 129 L CA 0.290 55.043 54.840 -0.145 0.000 0.814 129 L CB 0.822 42.684 42.059 -0.329 0.000 1.217 129 L HN 0.945 nan 8.230 nan 0.000 0.420 130 H N 2.362 121.286 119.070 -0.243 0.000 2.990 130 H HA 0.753 5.308 4.556 -0.001 0.000 0.336 130 H C -1.676 173.600 175.328 -0.087 0.000 1.306 130 H CA -1.185 54.748 56.048 -0.191 0.000 1.118 130 H CB 1.353 30.966 29.762 -0.248 0.000 1.856 130 H HN 0.105 nan 8.280 nan 0.000 0.538 131 V N 1.724 121.684 119.914 0.077 0.000 2.405 131 V HA 0.310 4.430 4.120 -0.001 0.000 0.253 131 V C -0.853 175.399 176.094 0.263 0.000 0.963 131 V CA -0.204 62.154 62.300 0.096 0.000 1.003 131 V CB 0.208 31.968 31.823 -0.106 0.000 1.251 131 V HN 0.862 nan 8.190 nan 0.000 0.520 132 D N 2.094 122.815 120.400 0.535 0.000 2.452 132 D HA 0.194 4.833 4.640 -0.001 0.000 0.226 132 D C 1.034 177.430 176.300 0.159 0.000 1.366 132 D CA -0.466 53.696 54.000 0.271 0.000 0.986 132 D CB 1.815 42.754 40.800 0.233 0.000 1.420 132 D HN 0.424 nan 8.370 nan 0.000 0.583 133 K N 1.903 122.357 120.400 0.090 0.000 2.360 133 K HA -0.125 4.194 4.320 -0.001 0.000 0.201 133 K C 0.461 177.015 176.600 -0.077 0.000 1.046 133 K CA 0.859 57.167 56.287 0.036 0.000 0.940 133 K CB 0.226 32.741 32.500 0.025 0.000 0.748 133 K HN 0.143 nan 8.250 nan 0.000 0.465 134 D N 0.899 121.194 120.400 -0.175 0.000 2.221 134 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 134 D C 1.447 177.521 176.300 -0.377 0.000 0.982 134 D CA 1.004 54.829 54.000 -0.292 0.000 0.857 134 D CB -0.210 40.355 40.800 -0.391 0.000 0.934 134 D HN 0.283 nan 8.370 nan 0.000 0.475 135 F N 1.422 121.217 119.950 -0.260 0.000 2.293 135 F HA -0.075 4.452 4.527 -0.001 0.000 0.300 135 F C 2.126 177.807 175.800 -0.198 0.000 1.086 135 F CA 0.649 58.462 58.000 -0.312 0.000 1.375 135 F CB -0.143 38.469 39.000 -0.647 0.000 1.045 135 F HN -0.130 nan 8.300 nan 0.000 0.516 136 D N 0.142 120.536 120.400 -0.010 0.000 2.144 136 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 136 D C 2.385 178.683 176.300 -0.004 0.000 0.978 136 D CA 1.307 55.325 54.000 0.029 0.000 0.833 136 D CB -0.440 40.389 40.800 0.049 0.000 0.961 136 D HN 0.261 nan 8.370 nan 0.000 0.470 137 A N 1.026 123.815 122.820 -0.052 0.000 1.902 137 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 137 A C 2.366 179.932 177.584 -0.029 0.000 1.181 137 A CA 0.830 52.830 52.037 -0.062 0.000 0.623 137 A CB -0.691 18.243 19.000 -0.111 0.000 0.818 137 A HN 0.149 nan 8.150 nan 0.000 0.443 138 I N -0.216 120.332 120.570 -0.036 0.000 2.179 138 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 138 I C 2.934 179.067 176.117 0.027 0.000 1.088 138 I CA 1.098 62.396 61.300 -0.003 0.000 1.357 138 I CB -0.303 37.696 38.000 -0.002 0.000 1.051 138 I HN 0.348 nan 8.210 nan 0.000 0.409 139 A N 0.620 123.466 122.820 0.043 0.000 2.019 139 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 139 A C 2.461 180.065 177.584 0.035 0.000 1.164 139 A CA 1.636 53.703 52.037 0.049 0.000 0.644 139 A CB -0.699 18.340 19.000 0.065 0.000 0.805 139 A HN 0.444 nan 8.150 nan 0.000 0.449 140 A N -0.645 122.191 122.820 0.027 0.000 2.121 140 A HA 0.122 4.442 4.320 -0.001 0.000 0.218 140 A C 2.003 179.602 177.584 0.024 0.000 1.154 140 A CA 1.237 53.288 52.037 0.023 0.000 0.679 140 A CB -0.382 18.628 19.000 0.017 0.000 0.795 140 A HN 0.489 nan 8.150 nan 0.000 0.458 141 L N -1.063 120.175 121.223 0.025 0.000 2.253 141 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 141 L C 2.711 179.594 176.870 0.021 0.000 1.078 141 L CA 1.509 56.363 54.840 0.023 0.000 0.805 141 L CB -0.347 41.726 42.059 0.024 0.000 0.963 141 L HN 0.548 nan 8.230 nan 0.000 0.459 142 T N -4.264 110.304 114.554 0.023 0.000 3.037 142 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 142 T C 1.568 176.279 174.700 0.019 0.000 1.073 142 T CA 0.579 62.691 62.100 0.021 0.000 1.091 142 T CB 0.522 69.405 68.868 0.026 0.000 0.935 142 T HN 0.378 nan 8.240 nan 0.000 0.488 143 G N 2.181 110.994 108.800 0.022 0.000 2.155 143 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 143 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 143 G C 0.010 174.922 174.900 0.019 0.000 0.983 143 G CA 0.470 45.582 45.100 0.020 0.000 0.676 143 G HN 1.096 nan 8.290 nan 0.000 0.528 144 Q N -0.197 119.617 119.800 0.024 0.000 2.382 144 Q HA 0.517 4.857 4.340 -0.001 0.000 0.229 144 Q C 0.155 176.170 176.000 0.026 0.000 1.006 144 Q CA -0.333 55.481 55.803 0.019 0.000 0.916 144 Q CB 1.006 29.757 28.738 0.022 0.000 1.235 144 Q HN 0.283 nan 8.270 nan 0.000 0.512 145 K N 1.177 121.583 120.400 0.011 0.000 2.258 145 K HA 0.202 4.522 4.320 -0.001 0.000 0.284 145 K C -0.927 175.699 176.600 0.044 0.000 1.051 145 K CA -0.033 56.266 56.287 0.020 0.000 0.923 145 K CB 0.868 33.358 32.500 -0.016 0.000 1.046 145 K HN 0.832 nan 8.250 nan 0.000 0.474 146 T N 0.225 114.834 114.554 0.091 0.000 2.906 146 T HA 0.417 4.766 4.350 -0.001 0.000 0.295 146 T C -1.027 173.783 174.700 0.182 0.000 1.075 146 T CA -0.940 61.249 62.100 0.149 0.000 1.005 146 T CB 1.774 70.763 68.868 0.202 0.000 1.136 146 T HN 0.614 nan 8.240 nan 0.000 0.498 147 E N 0.590 120.902 120.200 0.187 0.000 2.263 147 E HA 0.391 4.740 4.350 -0.001 0.000 0.268 147 E C -0.909 175.590 176.600 -0.168 0.000 0.884 147 E CA -0.786 55.684 56.400 0.117 0.000 0.766 147 E CB 1.819 31.694 29.700 0.291 0.000 1.196 147 E HN 0.665 nan 8.360 nan 0.000 0.416 148 R N 4.647 125.013 120.500 -0.223 0.000 2.234 148 R HA 0.230 4.570 4.340 -0.001 0.000 0.324 148 R C -0.494 175.697 176.300 -0.181 0.000 1.054 148 R CA -0.638 55.217 56.100 -0.408 0.000 0.912 148 R CB 0.558 30.745 30.300 -0.188 0.000 1.030 148 R HN 0.518 nan 8.270 nan 0.000 0.455 149 L N 4.674 125.752 121.223 -0.242 0.000 2.499 149 L HA 0.072 4.411 4.340 -0.001 0.000 0.273 149 L C -0.051 176.834 176.870 0.024 0.000 1.195 149 L CA 0.650 55.405 54.840 -0.140 0.000 0.882 149 L CB 0.985 42.869 42.059 -0.292 0.000 1.133 149 L HN 0.768 nan 8.230 nan 0.000 0.483 150 T N 2.799 117.410 114.554 0.094 0.000 2.884 150 T HA 0.428 4.777 4.350 -0.001 0.000 0.298 150 T C -0.239 174.556 174.700 0.158 0.000 0.998 150 T CA -0.298 61.865 62.100 0.105 0.000 1.124 150 T CB 0.361 69.280 68.868 0.084 0.000 0.931 150 T HN 0.876 nan 8.240 nan 0.000 0.531 151 H N 1.437 120.503 119.070 -0.008 0.000 3.064 151 H HA 0.515 5.071 4.556 -0.001 0.000 0.352 151 H C -0.869 174.456 175.328 -0.005 0.000 1.260 151 H CA -1.161 54.880 56.048 -0.011 0.000 1.160 151 H CB 1.497 31.242 29.762 -0.029 0.000 1.879 151 H HN 0.949 nan 8.280 nan 0.000 0.544 152 R N 0.000 120.444 120.500 -0.093 0.000 2.786 152 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 152 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 152 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535