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 1cg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKLSEDQEHY IKGVWKDVDH KQITAKALER VFVVYPWTTR LFSKLQGLFS DATA SEQUENCE ANDIGVQQHA DKVQRALGEA IDDLKKVEIN FQNLSGKHQE IGVDTQNFKL DATA SEQUENCE LGQTFMVELA LHYKKTFRPK EHAAAYKFFR LVAEALSSNY H 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.051 176.094 -0.072 0.000 1.182 1 V CA 0.000 62.255 62.300 -0.074 0.000 1.235 1 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 2 K N 4.886 125.254 120.400 -0.053 0.000 2.482 2 K HA 0.748 5.065 4.320 -0.005 0.000 0.251 2 K C -1.838 174.740 176.600 -0.036 0.000 0.936 2 K CA -0.656 55.602 56.287 -0.049 0.000 0.791 2 K CB 2.902 35.379 32.500 -0.038 0.000 1.213 2 K HN 0.613 nan 8.250 nan 0.000 0.428 3 L N 2.497 123.696 121.223 -0.040 0.000 2.307 3 L HA 0.276 4.613 4.340 -0.005 0.000 0.282 3 L C 0.736 177.588 176.870 -0.029 0.000 1.051 3 L CA -0.762 54.063 54.840 -0.026 0.000 0.804 3 L CB 1.854 43.897 42.059 -0.027 0.000 1.197 3 L HN 0.918 nan 8.230 nan 0.000 0.431 4 S N 0.516 116.207 115.700 -0.016 0.000 2.624 4 S HA 0.083 4.550 4.470 -0.005 0.000 0.263 4 S C 0.885 175.476 174.600 -0.015 0.000 1.287 4 S CA -0.521 57.672 58.200 -0.011 0.000 0.990 4 S CB 1.446 64.646 63.200 0.001 0.000 0.950 4 S HN 0.763 nan 8.310 nan 0.000 0.561 5 E N 1.056 121.257 120.200 0.002 0.000 2.097 5 E HA -0.267 4.080 4.350 -0.005 0.000 0.196 5 E C 1.503 178.159 176.600 0.094 0.000 1.000 5 E CA 1.881 58.289 56.400 0.012 0.000 0.804 5 E CB -0.298 29.452 29.700 0.084 0.000 0.740 5 E HN 0.865 nan 8.360 nan 0.000 0.454 6 D N -0.117 120.365 120.400 0.137 0.000 2.178 6 D HA -0.219 4.418 4.640 -0.005 0.000 0.202 6 D C 1.745 178.126 176.300 0.136 0.000 0.974 6 D CA 0.929 55.037 54.000 0.181 0.000 0.841 6 D CB -0.400 40.457 40.800 0.095 0.000 0.953 6 D HN 0.373 nan 8.370 nan 0.000 0.478 7 Q N 0.463 120.302 119.800 0.064 0.000 2.123 7 Q HA -0.085 4.252 4.340 -0.005 0.000 0.199 7 Q C 2.133 178.153 176.000 0.033 0.000 0.966 7 Q CA 0.971 56.815 55.803 0.068 0.000 0.845 7 Q CB 0.027 28.785 28.738 0.033 0.000 0.907 7 Q HN 0.469 nan 8.270 nan 0.000 0.439 8 E N -0.039 120.115 120.200 -0.076 0.000 2.077 8 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 8 E C 1.721 178.189 176.600 -0.220 0.000 0.989 8 E CA 1.072 57.352 56.400 -0.199 0.000 0.800 8 E CB -0.097 29.425 29.700 -0.297 0.000 0.746 8 E HN 0.530 nan 8.360 nan 0.000 0.452 9 H N -1.111 117.957 119.070 -0.003 0.000 2.423 9 H HA -0.139 4.414 4.556 -0.006 0.000 0.297 9 H C 1.776 177.113 175.328 0.015 0.000 1.075 9 H CA 1.464 57.514 56.048 0.002 0.000 1.342 9 H CB -0.068 29.706 29.762 0.021 0.000 1.395 9 H HN 0.201 nan 8.280 nan 0.000 0.530 10 Y N 0.645 120.969 120.300 0.040 0.000 2.163 10 Y HA -0.198 4.349 4.550 -0.005 0.000 0.288 10 Y C 2.287 178.164 175.900 -0.038 0.000 1.136 10 Y CA 1.050 59.153 58.100 0.006 0.000 1.147 10 Y CB -0.439 38.018 38.460 -0.006 0.000 0.987 10 Y HN 0.148 nan 8.280 nan 0.000 0.509 11 I N 0.775 121.195 120.570 -0.250 0.000 2.286 11 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 11 I C 2.165 178.062 176.117 -0.367 0.000 1.115 11 I CA 1.561 62.584 61.300 -0.462 0.000 1.392 11 I CB -0.483 37.128 38.000 -0.648 0.000 1.065 11 I HN 0.164 nan 8.210 nan 0.000 0.418 12 K N -0.209 120.052 120.400 -0.232 0.000 2.097 12 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 12 K C 2.096 178.688 176.600 -0.014 0.000 1.050 12 K CA 1.257 57.482 56.287 -0.104 0.000 0.938 12 K CB -0.615 31.851 32.500 -0.057 0.000 0.718 12 K HN 0.506 nan 8.250 nan 0.000 0.442 13 G N 0.755 109.522 108.800 -0.055 0.000 2.408 13 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.217 13 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.217 13 G C 1.546 176.444 174.900 -0.004 0.000 1.150 13 G CA 0.465 45.555 45.100 -0.017 0.000 0.776 13 G HN 0.076 nan 8.290 nan 0.000 0.542 14 V N -0.298 119.545 119.914 -0.119 0.000 2.343 14 V HA -0.140 3.977 4.120 -0.005 0.000 0.247 14 V C 2.232 178.451 176.094 0.207 0.000 1.051 14 V CA 1.395 63.711 62.300 0.026 0.000 1.036 14 V CB -0.522 31.225 31.823 -0.127 0.000 0.654 14 V HN 0.630 nan 8.190 nan 0.000 0.451 15 W N 0.707 121.955 121.300 -0.086 0.000 2.465 15 W HA -0.114 4.544 4.660 -0.003 0.000 0.268 15 W C 2.201 178.826 176.519 0.176 0.000 1.242 15 W CA 1.002 58.342 57.345 -0.009 0.000 1.248 15 W CB 0.167 29.534 29.460 -0.155 0.000 1.118 15 W HN 0.285 nan 8.180 nan 0.000 0.587 16 K N -0.579 119.935 120.400 0.189 0.000 2.243 16 K HA -0.118 4.199 4.320 -0.005 0.000 0.201 16 K C 1.304 177.922 176.600 0.031 0.000 1.051 16 K CA 1.269 57.610 56.287 0.091 0.000 0.970 16 K CB -0.125 32.425 32.500 0.083 0.000 0.755 16 K HN -0.038 nan 8.250 nan 0.000 0.465 17 D N 0.591 121.034 120.400 0.072 0.000 2.201 17 D HA -0.070 4.567 4.640 -0.005 0.000 0.209 17 D C 0.350 176.631 176.300 -0.031 0.000 0.961 17 D CA 0.226 54.270 54.000 0.073 0.000 0.861 17 D CB 0.464 41.397 40.800 0.222 0.000 0.997 17 D HN -0.034 nan 8.370 nan 0.000 0.486 18 V N -0.684 119.177 119.914 -0.087 0.000 2.904 18 V HA 0.298 4.415 4.120 -0.005 0.000 0.305 18 V C 0.168 176.108 176.094 -0.257 0.000 1.067 18 V CA -0.949 61.201 62.300 -0.250 0.000 1.044 18 V CB 1.473 33.144 31.823 -0.253 0.000 1.050 18 V HN 0.010 nan 8.190 nan 0.000 0.475 19 D N 1.302 121.545 120.400 -0.262 0.000 2.338 19 D HA 0.165 4.803 4.640 -0.005 0.000 0.255 19 D C 1.148 177.329 176.300 -0.199 0.000 1.237 19 D CA 0.342 54.182 54.000 -0.266 0.000 0.883 19 D CB 0.413 41.103 40.800 -0.183 0.000 1.087 19 D HN 0.818 nan 8.370 nan 0.000 0.485 20 H N 2.864 121.689 119.070 -0.409 0.000 2.252 20 H HA -0.183 4.370 4.556 -0.004 0.000 0.292 20 H C 1.974 177.231 175.328 -0.119 0.000 1.082 20 H CA 1.348 57.120 56.048 -0.461 0.000 1.229 20 H CB 0.401 29.820 29.762 -0.572 0.000 1.353 20 H HN 0.370 nan 8.280 nan 0.000 0.488 21 K N 0.715 121.147 120.400 0.053 0.000 2.057 21 K HA -0.213 4.104 4.320 -0.005 0.000 0.206 21 K C 2.337 178.949 176.600 0.020 0.000 1.050 21 K CA 1.488 57.809 56.287 0.058 0.000 0.935 21 K CB 0.077 32.596 32.500 0.032 0.000 0.715 21 K HN 0.104 nan 8.250 nan 0.000 0.439 22 Q N 1.093 120.876 119.800 -0.027 0.000 2.079 22 Q HA -0.042 4.295 4.340 -0.005 0.000 0.200 22 Q C 1.900 177.853 176.000 -0.077 0.000 0.974 22 Q CA 1.355 57.127 55.803 -0.050 0.000 0.840 22 Q CB -0.132 28.565 28.738 -0.067 0.000 0.898 22 Q HN 0.455 nan 8.270 nan 0.000 0.430 23 I N -0.502 120.018 120.570 -0.083 0.000 2.546 23 I HA -0.233 3.934 4.170 -0.005 0.000 0.255 23 I C 1.300 177.258 176.117 -0.266 0.000 1.163 23 I CA 1.184 62.398 61.300 -0.144 0.000 1.457 23 I CB 0.030 37.977 38.000 -0.088 0.000 1.092 23 I HN 0.200 nan 8.210 nan 0.000 0.434 24 T N 0.767 115.268 114.554 -0.089 0.000 2.857 24 T HA -0.035 4.312 4.350 -0.005 0.000 0.266 24 T C 1.934 176.550 174.700 -0.140 0.000 1.048 24 T CA 1.180 63.231 62.100 -0.082 0.000 1.139 24 T CB -0.247 68.777 68.868 0.260 0.000 0.874 24 T HN 0.502 nan 8.240 nan 0.000 0.455 25 A N 1.845 124.620 122.820 -0.075 0.000 1.933 25 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 25 A C 2.246 179.756 177.584 -0.123 0.000 1.175 25 A CA 1.455 53.456 52.037 -0.060 0.000 0.628 25 A CB -0.383 18.608 19.000 -0.016 0.000 0.814 25 A HN 0.437 nan 8.150 nan 0.000 0.444 26 K N -0.296 120.006 120.400 -0.162 0.000 2.057 26 K HA -0.014 4.303 4.320 -0.005 0.000 0.206 26 K C 2.278 178.725 176.600 -0.254 0.000 1.050 26 K CA 1.053 57.234 56.287 -0.177 0.000 0.935 26 K CB -0.302 32.096 32.500 -0.170 0.000 0.715 26 K HN 0.429 nan 8.250 nan 0.000 0.439 27 A N 1.347 123.930 122.820 -0.395 0.000 1.933 27 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 27 A C 2.095 179.452 177.584 -0.379 0.000 1.175 27 A CA 1.186 52.940 52.037 -0.473 0.000 0.628 27 A CB -0.550 17.894 19.000 -0.927 0.000 0.814 27 A HN 0.145 nan 8.150 nan 0.000 0.444 28 L N -0.917 120.082 121.223 -0.375 0.000 2.027 28 L HA -0.190 4.147 4.340 -0.005 0.000 0.206 28 L C 2.695 179.149 176.870 -0.695 0.000 1.074 28 L CA 1.810 56.299 54.840 -0.586 0.000 0.745 28 L CB -0.494 41.317 42.059 -0.413 0.000 0.898 28 L HN 0.610 nan 8.230 nan 0.000 0.433 29 E N 0.526 120.551 120.200 -0.291 0.000 2.085 29 E HA -0.304 4.043 4.350 -0.005 0.000 0.194 29 E C 2.346 178.863 176.600 -0.139 0.000 0.994 29 E CA 1.382 57.730 56.400 -0.086 0.000 0.801 29 E CB 0.012 29.706 29.700 -0.011 0.000 0.743 29 E HN 0.272 nan 8.360 nan 0.000 0.453 30 R N 0.079 120.463 120.500 -0.194 0.000 2.096 30 R HA -0.106 4.231 4.340 -0.005 0.000 0.235 30 R C 2.384 178.565 176.300 -0.198 0.000 1.127 30 R CA 1.219 57.216 56.100 -0.172 0.000 0.968 30 R CB -0.235 29.968 30.300 -0.162 0.000 0.861 30 R HN 0.183 nan 8.270 nan 0.000 0.440 31 V N 0.320 120.071 119.914 -0.273 0.000 2.453 31 V HA -0.175 3.942 4.120 -0.005 0.000 0.247 31 V C 1.614 177.588 176.094 -0.201 0.000 1.048 31 V CA 1.511 63.688 62.300 -0.204 0.000 1.049 31 V CB -0.381 31.279 31.823 -0.272 0.000 0.672 31 V HN 0.256 nan 8.190 nan 0.000 0.457 32 F N -0.296 119.495 119.950 -0.266 0.000 2.234 32 F HA -0.051 4.474 4.527 -0.004 0.000 0.299 32 F C 2.254 177.829 175.800 -0.375 0.000 1.087 32 F CA 1.390 59.135 58.000 -0.424 0.000 1.340 32 F CB -1.048 37.590 39.000 -0.604 0.000 1.031 32 F HN 0.043 nan 8.300 nan 0.000 0.500 33 V N -1.211 118.656 119.914 -0.078 0.000 2.379 33 V HA -0.136 3.981 4.120 -0.005 0.000 0.243 33 V C 2.269 178.248 176.094 -0.191 0.000 1.035 33 V CA 1.055 63.300 62.300 -0.091 0.000 1.035 33 V CB -0.559 31.237 31.823 -0.044 0.000 0.673 33 V HN 0.086 nan 8.190 nan 0.000 0.457 34 V N -1.257 118.471 119.914 -0.310 0.000 2.453 34 V HA -0.120 3.997 4.120 -0.005 0.000 0.247 34 V C 0.756 176.370 176.094 -0.800 0.000 1.048 34 V CA 1.385 63.349 62.300 -0.559 0.000 1.049 34 V CB -0.571 30.809 31.823 -0.738 0.000 0.672 34 V HN 0.626 nan 8.190 nan 0.000 0.457 35 Y N -1.119 118.913 120.300 -0.448 0.000 2.658 35 Y HA 0.396 4.943 4.550 -0.005 0.000 0.362 35 Y C -1.827 173.508 175.900 -0.941 0.000 1.017 35 Y CA -2.877 54.604 58.100 -1.031 0.000 1.134 35 Y CB 0.393 38.195 38.460 -1.097 0.000 1.144 35 Y HN 0.155 nan 8.280 nan 0.000 0.655 36 P HA -0.240 nan 4.420 nan 0.000 0.218 36 P C 1.248 178.519 177.300 -0.048 0.000 1.152 36 P CA 2.191 65.202 63.100 -0.148 0.000 0.857 36 P CB -0.063 31.658 31.700 0.034 0.000 0.787 37 W N -0.435 120.908 121.300 0.073 0.000 2.538 37 W HA -0.075 4.581 4.660 -0.006 0.000 0.254 37 W C 1.450 178.014 176.519 0.075 0.000 1.249 37 W CA 1.326 58.707 57.345 0.059 0.000 1.253 37 W CB -2.418 27.074 29.460 0.053 0.000 1.130 37 W HN -0.045 nan 8.180 nan 0.000 0.618 38 T N -1.979 112.501 114.554 -0.123 0.000 3.113 38 T HA -0.127 4.220 4.350 -0.005 0.000 0.263 38 T C 1.455 176.281 174.700 0.211 0.000 1.143 38 T CA 1.352 63.485 62.100 0.055 0.000 1.090 38 T CB -0.921 67.945 68.868 -0.004 0.000 0.922 38 T HN 0.351 nan 8.240 nan 0.000 0.521 39 T N -1.197 113.375 114.554 0.030 0.000 3.129 39 T HA 0.216 4.563 4.350 -0.005 0.000 0.251 39 T C 1.758 176.501 174.700 0.073 0.000 1.117 39 T CA -0.186 61.844 62.100 -0.116 0.000 1.034 39 T CB -0.293 68.290 68.868 -0.475 0.000 0.968 39 T HN 0.379 nan 8.240 nan 0.000 0.526 40 R N 0.960 121.526 120.500 0.109 0.000 2.112 40 R HA -0.033 4.304 4.340 -0.005 0.000 0.242 40 R C 1.592 177.901 176.300 0.014 0.000 1.137 40 R CA 1.653 57.798 56.100 0.076 0.000 0.944 40 R CB -0.515 29.841 30.300 0.093 0.000 0.857 40 R HN 0.466 nan 8.270 nan 0.000 0.435 41 L N 0.103 121.292 121.223 -0.056 0.000 2.629 41 L HA 0.111 4.448 4.340 -0.005 0.000 0.230 41 L C 0.095 176.691 176.870 -0.457 0.000 1.151 41 L CA -0.152 54.539 54.840 -0.249 0.000 0.924 41 L CB 0.320 42.182 42.059 -0.330 0.000 1.137 41 L HN 0.113 nan 8.230 nan 0.000 0.457 42 F N -1.164 118.735 119.950 -0.085 0.000 2.908 42 F HA 0.101 4.625 4.527 -0.005 0.000 0.328 42 F C 2.008 177.776 175.800 -0.054 0.000 1.211 42 F CA -0.242 57.690 58.000 -0.114 0.000 1.291 42 F CB 0.083 38.921 39.000 -0.270 0.000 0.962 42 F HN 0.041 nan 8.300 nan 0.000 0.505 43 S N -0.062 115.682 115.700 0.073 0.000 2.442 43 S HA -0.249 4.218 4.470 -0.005 0.000 0.236 43 S C 2.014 176.647 174.600 0.055 0.000 1.007 43 S CA 1.183 59.423 58.200 0.066 0.000 0.965 43 S CB -0.492 62.725 63.200 0.028 0.000 0.773 43 S HN 0.658 nan 8.310 nan 0.000 0.504 44 K N 1.342 121.775 120.400 0.054 0.000 2.360 44 K HA 0.072 4.389 4.320 -0.005 0.000 0.201 44 K C 1.803 178.436 176.600 0.056 0.000 1.046 44 K CA 1.025 57.340 56.287 0.046 0.000 0.945 44 K CB -0.608 31.919 32.500 0.045 0.000 0.750 44 K HN 0.396 nan 8.250 nan 0.000 0.464 45 L N 0.882 122.159 121.223 0.089 0.000 2.376 45 L HA -0.042 4.295 4.340 -0.005 0.000 0.219 45 L C 0.524 177.346 176.870 -0.080 0.000 1.133 45 L CA 0.680 55.545 54.840 0.042 0.000 0.816 45 L CB -0.666 41.461 42.059 0.114 0.000 0.933 45 L HN 0.370 nan 8.230 nan 0.000 0.449 46 Q N -0.677 119.082 119.800 -0.067 0.000 2.481 46 Q HA -0.272 4.065 4.340 -0.005 0.000 0.272 46 Q C 1.068 176.920 176.000 -0.246 0.000 1.157 46 Q CA 0.283 56.019 55.803 -0.112 0.000 0.935 46 Q CB -2.021 26.665 28.738 -0.087 0.000 1.338 46 Q HN 0.698 nan 8.270 nan 0.000 0.494 47 G N -1.211 107.317 108.800 -0.453 0.000 2.179 47 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.260 47 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.260 47 G C -0.196 174.011 174.900 -1.155 0.000 0.977 47 G CA 0.185 44.777 45.100 -0.846 0.000 0.641 47 G HN 0.205 nan 8.290 nan 0.000 0.533 48 L N 1.344 122.080 121.223 -0.811 0.000 2.302 48 L HA 0.628 4.965 4.340 -0.005 0.000 0.285 48 L C 0.465 177.106 176.870 -0.382 0.000 1.090 48 L CA -0.577 53.973 54.840 -0.483 0.000 0.866 48 L CB -0.050 41.880 42.059 -0.217 0.000 1.244 48 L HN 0.086 nan 8.230 nan 0.000 0.435 49 F N -0.996 118.941 119.950 -0.022 0.000 2.653 49 F HA 0.271 4.795 4.527 -0.004 0.000 0.304 49 F C 1.361 177.208 175.800 0.078 0.000 1.092 49 F CA -0.495 57.524 58.000 0.032 0.000 1.279 49 F CB -0.347 38.677 39.000 0.039 0.000 1.044 49 F HN 0.225 nan 8.300 nan 0.000 0.564 50 S N 0.537 116.327 115.700 0.151 0.000 2.585 50 S HA 0.373 4.840 4.470 -0.005 0.000 0.273 50 S C 1.590 176.238 174.600 0.079 0.000 1.339 50 S CA 0.125 58.381 58.200 0.093 0.000 1.028 50 S CB 1.409 64.631 63.200 0.037 0.000 0.906 50 S HN 0.322 nan 8.310 nan 0.000 0.528 51 A N 2.996 125.841 122.820 0.041 0.000 1.986 51 A HA -0.189 4.128 4.320 -0.005 0.000 0.220 51 A C 1.570 179.167 177.584 0.021 0.000 1.171 51 A CA 1.871 53.918 52.037 0.017 0.000 0.640 51 A CB -0.745 18.242 19.000 -0.022 0.000 0.811 51 A HN 0.883 nan 8.150 nan 0.000 0.451 52 N N -0.019 118.691 118.700 0.016 0.000 2.398 52 N HA 0.034 4.771 4.740 -0.005 0.000 0.188 52 N C -0.686 174.835 175.510 0.019 0.000 1.122 52 N CA -0.032 53.026 53.050 0.012 0.000 0.866 52 N CB 0.179 38.667 38.487 0.001 0.000 0.970 52 N HN 0.353 nan 8.380 nan 0.000 0.462 53 D N 0.780 121.198 120.400 0.030 0.000 2.389 53 D HA -0.023 4.614 4.640 -0.005 0.000 0.247 53 D C 1.319 177.645 176.300 0.043 0.000 1.128 53 D CA -0.171 53.845 54.000 0.026 0.000 0.884 53 D CB 1.229 42.042 40.800 0.021 0.000 1.194 53 D HN -0.028 nan 8.370 nan 0.000 0.441 54 I N 3.108 123.698 120.570 0.033 0.000 2.145 54 I HA -0.244 3.923 4.170 -0.005 0.000 0.244 54 I C 2.119 178.279 176.117 0.072 0.000 1.075 54 I CA 2.035 63.361 61.300 0.044 0.000 1.332 54 I CB -0.478 37.541 38.000 0.032 0.000 1.033 54 I HN 0.543 nan 8.210 nan 0.000 0.410 55 G N -0.706 108.141 108.800 0.077 0.000 2.418 55 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.217 55 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.217 55 G C 1.644 176.644 174.900 0.165 0.000 1.158 55 G CA 1.097 46.267 45.100 0.116 0.000 0.771 55 G HN 0.394 nan 8.290 nan 0.000 0.545 56 V N 0.357 120.364 119.914 0.155 0.000 2.358 56 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 56 V C 2.939 179.129 176.094 0.159 0.000 1.047 56 V CA 1.637 64.051 62.300 0.190 0.000 1.035 56 V CB -0.356 31.576 31.823 0.182 0.000 0.658 56 V HN 0.289 nan 8.190 nan 0.000 0.452 57 Q N -0.041 119.826 119.800 0.113 0.000 2.084 57 Q HA -0.242 4.095 4.340 -0.005 0.000 0.202 57 Q C 2.316 178.381 176.000 0.108 0.000 0.978 57 Q CA 1.745 57.601 55.803 0.088 0.000 0.844 57 Q CB -0.298 28.475 28.738 0.059 0.000 0.898 57 Q HN 0.716 nan 8.270 nan 0.000 0.426 58 Q N -0.752 119.126 119.800 0.131 0.000 2.079 58 Q HA -0.189 4.148 4.340 -0.005 0.000 0.200 58 Q C 1.952 178.069 176.000 0.194 0.000 0.974 58 Q CA 1.317 57.206 55.803 0.144 0.000 0.840 58 Q CB -0.208 28.615 28.738 0.142 0.000 0.898 58 Q HN 0.455 nan 8.270 nan 0.000 0.430 59 H N 0.275 119.437 119.070 0.154 0.000 2.395 59 H HA 0.044 4.597 4.556 -0.005 0.000 0.299 59 H C 1.806 177.235 175.328 0.169 0.000 1.070 59 H CA 1.358 57.523 56.048 0.196 0.000 1.356 59 H CB -0.029 29.892 29.762 0.266 0.000 1.401 59 H HN 0.265 nan 8.280 nan 0.000 0.524 60 A N 0.087 122.978 122.820 0.118 0.000 1.972 60 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 60 A C 2.151 179.780 177.584 0.075 0.000 1.169 60 A CA 1.855 53.936 52.037 0.075 0.000 0.635 60 A CB -0.478 18.570 19.000 0.080 0.000 0.810 60 A HN 0.525 nan 8.150 nan 0.000 0.446 61 D N -0.390 120.054 120.400 0.074 0.000 2.144 61 D HA -0.099 4.538 4.640 -0.005 0.000 0.200 61 D C 1.955 178.295 176.300 0.066 0.000 0.978 61 D CA 1.298 55.345 54.000 0.079 0.000 0.833 61 D CB -0.083 40.761 40.800 0.073 0.000 0.961 61 D HN 0.496 nan 8.370 nan 0.000 0.470 62 K N -0.301 120.110 120.400 0.019 0.000 2.025 62 K HA -0.045 4.272 4.320 -0.005 0.000 0.207 62 K C 2.197 178.789 176.600 -0.014 0.000 1.049 62 K CA 0.854 57.137 56.287 -0.007 0.000 0.933 62 K CB -0.047 32.425 32.500 -0.045 0.000 0.714 62 K HN 0.025 nan 8.250 nan 0.000 0.438 63 V N 2.358 122.236 119.914 -0.061 0.000 2.358 63 V HA -0.283 3.834 4.120 -0.005 0.000 0.246 63 V C 2.527 178.708 176.094 0.146 0.000 1.047 63 V CA 2.130 64.446 62.300 0.026 0.000 1.035 63 V CB -0.684 31.165 31.823 0.044 0.000 0.658 63 V HN 0.432 nan 8.190 nan 0.000 0.452 64 Q N 0.812 120.744 119.800 0.220 0.000 2.124 64 Q HA -0.192 4.145 4.340 -0.005 0.000 0.202 64 Q C 2.093 178.294 176.000 0.336 0.000 0.977 64 Q CA 1.765 57.795 55.803 0.379 0.000 0.850 64 Q CB -0.586 28.385 28.738 0.389 0.000 0.901 64 Q HN 0.483 nan 8.270 nan 0.000 0.429 65 R N 0.328 120.952 120.500 0.208 0.000 2.081 65 R HA -0.006 4.331 4.340 -0.005 0.000 0.235 65 R C 2.405 178.783 176.300 0.129 0.000 1.131 65 R CA 1.371 57.573 56.100 0.170 0.000 0.960 65 R CB -0.605 29.761 30.300 0.110 0.000 0.856 65 R HN 0.464 nan 8.270 nan 0.000 0.436 66 A N 1.156 124.024 122.820 0.080 0.000 1.930 66 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 66 A C 2.177 179.850 177.584 0.148 0.000 1.175 66 A CA 1.029 53.091 52.037 0.042 0.000 0.627 66 A CB -0.471 18.461 19.000 -0.114 0.000 0.815 66 A HN 0.175 nan 8.150 nan 0.000 0.443 67 L N -0.750 120.511 121.223 0.063 0.000 2.083 67 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 67 L C 2.807 179.481 176.870 -0.325 0.000 1.083 67 L CA 1.070 55.831 54.840 -0.133 0.000 0.752 67 L CB -0.760 41.123 42.059 -0.294 0.000 0.899 67 L HN 0.508 nan 8.230 nan 0.000 0.433 68 G N -0.485 108.230 108.800 -0.142 0.000 2.422 68 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.218 68 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.218 68 G C 1.410 176.282 174.900 -0.047 0.000 1.146 68 G CA 0.459 45.514 45.100 -0.074 0.000 0.769 68 G HN 0.406 nan 8.290 nan 0.000 0.547 69 E N 0.419 120.647 120.200 0.046 0.000 2.150 69 E HA 0.009 4.356 4.350 -0.005 0.000 0.193 69 E C 2.859 179.463 176.600 0.007 0.000 0.985 69 E CA 0.625 57.071 56.400 0.077 0.000 0.814 69 E CB -0.099 29.706 29.700 0.175 0.000 0.752 69 E HN 0.436 nan 8.360 nan 0.000 0.466 70 A N 1.138 123.930 122.820 -0.046 0.000 1.872 70 A HA -0.119 4.198 4.320 -0.005 0.000 0.214 70 A C 2.134 179.601 177.584 -0.196 0.000 1.187 70 A CA 0.860 52.747 52.037 -0.249 0.000 0.614 70 A CB -0.444 18.355 19.000 -0.337 0.000 0.826 70 A HN 0.119 nan 8.150 nan 0.000 0.442 71 I N 0.074 120.498 120.570 -0.243 0.000 2.493 71 I HA -0.198 3.969 4.170 -0.005 0.000 0.254 71 I C 1.379 177.377 176.117 -0.198 0.000 1.160 71 I CA 1.106 62.214 61.300 -0.320 0.000 1.445 71 I CB -0.375 37.255 38.000 -0.616 0.000 1.086 71 I HN 0.229 nan 8.210 nan 0.000 0.433 72 D N 0.317 120.640 120.400 -0.127 0.000 2.219 72 D HA -0.124 4.513 4.640 -0.005 0.000 0.205 72 D C 0.574 176.832 176.300 -0.070 0.000 0.970 72 D CA 1.305 55.267 54.000 -0.063 0.000 0.851 72 D CB -0.072 40.719 40.800 -0.015 0.000 0.943 72 D HN 0.223 nan 8.370 nan 0.000 0.488 73 D N -0.467 119.875 120.400 -0.096 0.000 2.668 73 D HA 0.105 4.742 4.640 -0.005 0.000 0.247 73 D C 0.906 177.127 176.300 -0.133 0.000 1.268 73 D CA -0.227 53.716 54.000 -0.096 0.000 0.842 73 D CB 0.069 40.827 40.800 -0.070 0.000 1.399 73 D HN -0.098 nan 8.370 nan 0.000 0.530 74 L N 1.256 122.396 121.223 -0.138 0.000 2.362 74 L HA -0.011 4.326 4.340 -0.005 0.000 0.219 74 L C 2.065 178.851 176.870 -0.139 0.000 1.134 74 L CA 0.834 55.587 54.840 -0.146 0.000 0.807 74 L CB 0.064 42.043 42.059 -0.134 0.000 0.927 74 L HN 0.121 nan 8.230 nan 0.000 0.447 75 K N -0.033 120.296 120.400 -0.117 0.000 2.400 75 K HA 0.020 4.337 4.320 -0.005 0.000 0.194 75 K C 0.840 177.379 176.600 -0.102 0.000 1.033 75 K CA 0.504 56.731 56.287 -0.100 0.000 1.021 75 K CB 0.304 32.758 32.500 -0.077 0.000 0.808 75 K HN 0.207 nan 8.250 nan 0.000 0.505 76 K N 0.781 121.112 120.400 -0.116 0.000 2.646 76 K HA 0.136 4.453 4.320 -0.005 0.000 0.206 76 K C 0.950 177.455 176.600 -0.158 0.000 1.069 76 K CA -0.117 56.106 56.287 -0.107 0.000 1.067 76 K CB 1.104 33.562 32.500 -0.069 0.000 0.807 76 K HN -0.159 nan 8.250 nan 0.000 0.482 77 V N 1.161 120.926 119.914 -0.247 0.000 2.287 77 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 77 V C 2.286 178.144 176.094 -0.393 0.000 1.053 77 V CA 2.039 64.069 62.300 -0.449 0.000 1.027 77 V CB -0.258 31.228 31.823 -0.562 0.000 0.646 77 V HN 0.497 nan 8.190 nan 0.000 0.447 78 E N -0.071 119.989 120.200 -0.234 0.000 2.077 78 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 78 E C 2.180 178.761 176.600 -0.032 0.000 0.989 78 E CA 1.529 57.857 56.400 -0.120 0.000 0.800 78 E CB -0.136 29.511 29.700 -0.089 0.000 0.746 78 E HN 0.632 nan 8.360 nan 0.000 0.452 79 I N 0.972 121.520 120.570 -0.038 0.000 2.252 79 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 79 I C 1.918 178.060 176.117 0.042 0.000 1.102 79 I CA 1.300 62.602 61.300 0.003 0.000 1.385 79 I CB -0.353 37.640 38.000 -0.011 0.000 1.064 79 I HN 0.151 nan 8.210 nan 0.000 0.414 80 N N 0.055 118.778 118.700 0.037 0.000 2.381 80 N HA -0.110 4.627 4.740 -0.005 0.000 0.182 80 N C 1.046 176.759 175.510 0.339 0.000 1.025 80 N CA 0.710 53.838 53.050 0.130 0.000 0.888 80 N CB 0.098 38.638 38.487 0.088 0.000 0.965 80 N HN 0.173 nan 8.380 nan 0.000 0.438 81 F N 1.221 121.141 119.950 -0.050 0.000 2.695 81 F HA 0.220 4.745 4.527 -0.003 0.000 0.303 81 F C 1.853 177.638 175.800 -0.024 0.000 1.091 81 F CA -0.158 57.810 58.000 -0.053 0.000 1.300 81 F CB 0.014 38.950 39.000 -0.107 0.000 1.071 81 F HN -0.091 nan 8.300 nan 0.000 0.578 82 Q N 0.552 120.445 119.800 0.154 0.000 2.077 82 Q HA -0.223 4.114 4.340 -0.005 0.000 0.206 82 Q C 1.664 177.706 176.000 0.071 0.000 0.989 82 Q CA 1.795 57.658 55.803 0.099 0.000 0.853 82 Q CB -0.745 28.041 28.738 0.081 0.000 0.907 82 Q HN 0.514 nan 8.270 nan 0.000 0.418 83 N N 0.091 118.823 118.700 0.053 0.000 2.188 83 N HA -0.131 4.606 4.740 -0.005 0.000 0.184 83 N C 1.705 177.223 175.510 0.013 0.000 1.018 83 N CA 0.494 53.561 53.050 0.028 0.000 0.858 83 N CB -0.102 38.396 38.487 0.019 0.000 0.989 83 N HN 0.036 nan 8.380 nan 0.000 0.426 84 L N 0.668 121.881 121.223 -0.018 0.000 2.141 84 L HA -0.043 4.294 4.340 -0.005 0.000 0.209 84 L C 2.272 179.213 176.870 0.119 0.000 1.094 84 L CA 1.397 56.218 54.840 -0.032 0.000 0.763 84 L CB -0.757 41.125 42.059 -0.295 0.000 0.908 84 L HN 0.043 nan 8.230 nan 0.000 0.437 85 S N -0.709 115.042 115.700 0.085 0.000 2.355 85 S HA -0.101 4.366 4.470 -0.005 0.000 0.222 85 S C 2.086 176.769 174.600 0.137 0.000 1.031 85 S CA 1.170 59.473 58.200 0.172 0.000 0.993 85 S CB -0.829 62.461 63.200 0.150 0.000 0.859 85 S HN 0.600 nan 8.310 nan 0.000 0.453 86 G N 1.232 110.050 108.800 0.030 0.000 2.422 86 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.218 86 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.218 86 G C 1.487 176.341 174.900 -0.078 0.000 1.146 86 G CA 1.320 46.380 45.100 -0.067 0.000 0.769 86 G HN 0.555 nan 8.290 nan 0.000 0.547 87 K N 0.261 120.654 120.400 -0.012 0.000 2.057 87 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 87 K C 2.161 178.717 176.600 -0.074 0.000 1.049 87 K CA 1.363 57.622 56.287 -0.047 0.000 0.931 87 K CB -0.542 31.931 32.500 -0.046 0.000 0.714 87 K HN 0.443 nan 8.250 nan 0.000 0.440 88 H N -0.297 118.785 119.070 0.021 0.000 2.387 88 H HA -0.047 4.506 4.556 -0.004 0.000 0.299 88 H C 1.999 177.325 175.328 -0.003 0.000 1.090 88 H CA 1.908 58.036 56.048 0.134 0.000 1.332 88 H CB 0.080 30.098 29.762 0.426 0.000 1.386 88 H HN 0.392 nan 8.280 nan 0.000 0.516 89 Q N 0.626 120.260 119.800 -0.277 0.000 2.079 89 Q HA -0.170 4.167 4.340 -0.005 0.000 0.200 89 Q C 1.761 177.624 176.000 -0.228 0.000 0.974 89 Q CA 1.430 56.878 55.803 -0.592 0.000 0.840 89 Q CB 0.159 28.259 28.738 -1.062 0.000 0.898 89 Q HN 0.581 nan 8.270 nan 0.000 0.430 90 E N 0.225 120.323 120.200 -0.169 0.000 2.077 90 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 90 E C 2.008 178.557 176.600 -0.084 0.000 0.989 90 E CA 1.326 57.663 56.400 -0.106 0.000 0.800 90 E CB -0.105 29.543 29.700 -0.088 0.000 0.746 90 E HN 0.461 nan 8.360 nan 0.000 0.452 91 I N -0.338 120.177 120.570 -0.091 0.000 2.286 91 I HA -0.144 4.023 4.170 -0.005 0.000 0.248 91 I C 1.577 177.659 176.117 -0.059 0.000 1.115 91 I CA 1.133 62.378 61.300 -0.092 0.000 1.392 91 I CB -0.114 37.801 38.000 -0.140 0.000 1.065 91 I HN 0.327 nan 8.210 nan 0.000 0.418 92 G N 0.592 109.380 108.800 -0.020 0.000 2.141 92 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.164 92 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.164 92 G C 0.088 175.027 174.900 0.065 0.000 1.009 92 G CA -0.259 44.848 45.100 0.013 0.000 0.677 92 G HN 0.094 nan 8.290 nan 0.000 0.508 93 V N 1.360 121.355 119.914 0.136 0.000 2.555 93 V HA 0.339 4.457 4.120 -0.005 0.000 0.286 93 V C 0.684 176.837 176.094 0.098 0.000 1.044 93 V CA -0.426 61.958 62.300 0.139 0.000 1.026 93 V CB 1.625 33.617 31.823 0.283 0.000 0.981 93 V HN 0.386 nan 8.190 nan 0.000 0.480 94 D N 3.509 123.886 120.400 -0.038 0.000 2.348 94 D HA 0.050 4.687 4.640 -0.005 0.000 0.253 94 D C 1.449 177.518 176.300 -0.384 0.000 1.161 94 D CA 0.292 54.232 54.000 -0.101 0.000 0.876 94 D CB 1.866 42.642 40.800 -0.040 0.000 1.160 94 D HN 0.786 nan 8.370 nan 0.000 0.459 95 T N 1.463 115.764 114.554 -0.420 0.000 2.849 95 T HA -0.276 4.071 4.350 -0.005 0.000 0.270 95 T C 1.569 176.049 174.700 -0.366 0.000 1.066 95 T CA 1.222 62.993 62.100 -0.547 0.000 1.130 95 T CB -0.016 68.620 68.868 -0.386 0.000 0.864 95 T HN 0.342 nan 8.240 nan 0.000 0.481 96 Q N 1.879 121.544 119.800 -0.225 0.000 2.170 96 Q HA -0.077 4.260 4.340 -0.005 0.000 0.203 96 Q C 1.943 177.870 176.000 -0.122 0.000 0.976 96 Q CA 1.557 57.294 55.803 -0.111 0.000 0.858 96 Q CB -0.674 28.038 28.738 -0.044 0.000 0.907 96 Q HN 0.546 nan 8.270 nan 0.000 0.433 97 N N -0.488 118.087 118.700 -0.208 0.000 2.205 97 N HA -0.139 4.598 4.740 -0.005 0.000 0.186 97 N C 1.013 176.454 175.510 -0.115 0.000 1.015 97 N CA 1.092 54.040 53.050 -0.169 0.000 0.862 97 N CB -0.354 38.032 38.487 -0.168 0.000 0.986 97 N HN 0.268 nan 8.380 nan 0.000 0.429 98 F N 1.259 121.197 119.950 -0.020 0.000 2.171 98 F HA -0.050 4.474 4.527 -0.005 0.000 0.300 98 F C 2.046 177.816 175.800 -0.050 0.000 1.090 98 F CA 0.832 58.811 58.000 -0.036 0.000 1.293 98 F CB -0.538 38.418 39.000 -0.073 0.000 1.013 98 F HN 0.037 nan 8.300 nan 0.000 0.486 99 K N 0.124 120.585 120.400 0.100 0.000 2.097 99 K HA -0.078 4.239 4.320 -0.005 0.000 0.205 99 K C 2.077 178.660 176.600 -0.028 0.000 1.050 99 K CA 1.004 57.309 56.287 0.030 0.000 0.938 99 K CB -0.380 32.126 32.500 0.010 0.000 0.718 99 K HN 0.268 nan 8.250 nan 0.000 0.442 100 L N 0.596 121.749 121.223 -0.115 0.000 2.093 100 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 100 L C 2.356 179.158 176.870 -0.113 0.000 1.085 100 L CA 0.470 55.143 54.840 -0.277 0.000 0.755 100 L CB -0.378 41.344 42.059 -0.561 0.000 0.904 100 L HN 0.161 nan 8.230 nan 0.000 0.435 101 L N 0.361 121.557 121.223 -0.044 0.000 2.093 101 L HA -0.033 4.304 4.340 -0.005 0.000 0.208 101 L C 2.334 179.167 176.870 -0.062 0.000 1.085 101 L CA 1.917 56.753 54.840 -0.006 0.000 0.755 101 L CB -1.022 41.090 42.059 0.088 0.000 0.904 101 L HN 0.114 nan 8.230 nan 0.000 0.435 102 G N -1.177 107.552 108.800 -0.118 0.000 2.440 102 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.218 102 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.218 102 G C 1.484 176.281 174.900 -0.172 0.000 1.154 102 G CA 0.886 45.773 45.100 -0.356 0.000 0.767 102 G HN 0.488 nan 8.290 nan 0.000 0.552 103 Q N 1.011 120.818 119.800 0.011 0.000 2.079 103 Q HA -0.102 4.235 4.340 -0.005 0.000 0.200 103 Q C 2.629 178.685 176.000 0.093 0.000 0.974 103 Q CA 2.530 58.404 55.803 0.119 0.000 0.840 103 Q CB -0.783 28.050 28.738 0.160 0.000 0.898 103 Q HN 0.502 nan 8.270 nan 0.000 0.430 104 T N -2.338 112.245 114.554 0.050 0.000 2.904 104 T HA -0.068 4.279 4.350 -0.005 0.000 0.267 104 T C 1.625 176.282 174.700 -0.071 0.000 1.059 104 T CA 0.805 62.899 62.100 -0.009 0.000 1.137 104 T CB -0.562 68.273 68.868 -0.054 0.000 0.879 104 T HN 0.227 nan 8.240 nan 0.000 0.467 105 F N 1.512 121.332 119.950 -0.216 0.000 2.186 105 F HA 0.249 4.773 4.527 -0.004 0.000 0.299 105 F C 2.489 178.224 175.800 -0.109 0.000 1.090 105 F CA 1.054 58.910 58.000 -0.240 0.000 1.307 105 F CB -0.356 38.246 39.000 -0.663 0.000 1.019 105 F HN 0.082 nan 8.300 nan 0.000 0.489 106 M N -1.297 118.395 119.600 0.152 0.000 2.229 106 M HA -0.179 4.298 4.480 -0.005 0.000 0.264 106 M C 2.027 178.344 176.300 0.028 0.000 1.063 106 M CA 0.973 56.402 55.300 0.215 0.000 1.114 106 M CB -0.412 32.415 32.600 0.378 0.000 1.387 106 M HN -0.044 nan 8.290 nan 0.000 0.420 107 V N 0.109 120.033 119.914 0.017 0.000 2.358 107 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 107 V C 2.297 178.339 176.094 -0.087 0.000 1.047 107 V CA 1.542 63.824 62.300 -0.030 0.000 1.035 107 V CB -0.568 31.246 31.823 -0.015 0.000 0.658 107 V HN 0.388 nan 8.190 nan 0.000 0.452 108 E N 0.115 120.256 120.200 -0.099 0.000 2.106 108 E HA -0.129 4.218 4.350 -0.005 0.000 0.192 108 E C 2.206 178.748 176.600 -0.097 0.000 0.984 108 E CA 1.010 57.337 56.400 -0.120 0.000 0.806 108 E CB -0.267 29.307 29.700 -0.209 0.000 0.750 108 E HN 0.509 nan 8.360 nan 0.000 0.458 109 L N 0.353 121.516 121.223 -0.100 0.000 2.093 109 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 109 L C 2.498 179.126 176.870 -0.403 0.000 1.085 109 L CA 1.034 55.783 54.840 -0.152 0.000 0.755 109 L CB -0.485 41.472 42.059 -0.169 0.000 0.904 109 L HN 0.054 nan 8.230 nan 0.000 0.435 110 A N 0.101 122.575 122.820 -0.577 0.000 1.902 110 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 110 A C 2.226 179.755 177.584 -0.091 0.000 1.181 110 A CA 1.322 53.147 52.037 -0.353 0.000 0.623 110 A CB -0.613 18.312 19.000 -0.124 0.000 0.818 110 A HN 0.364 nan 8.150 nan 0.000 0.443 111 L N -1.690 119.485 121.223 -0.081 0.000 2.201 111 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 111 L C 2.566 179.411 176.870 -0.042 0.000 1.105 111 L CA 1.582 56.396 54.840 -0.044 0.000 0.775 111 L CB -0.492 41.538 42.059 -0.047 0.000 0.913 111 L HN 0.661 nan 8.230 nan 0.000 0.440 112 H N -0.993 117.977 119.070 -0.167 0.000 2.343 112 H HA -0.126 4.427 4.556 -0.005 0.000 0.303 112 H C 1.807 176.973 175.328 -0.270 0.000 1.068 112 H CA 1.760 57.648 56.048 -0.266 0.000 1.359 112 H CB 0.048 29.561 29.762 -0.415 0.000 1.402 112 H HN 0.177 nan 8.280 nan 0.000 0.515 113 Y N 0.852 121.116 120.300 -0.061 0.000 2.490 113 Y HA 0.103 4.651 4.550 -0.004 0.000 0.285 113 Y C 1.506 177.417 175.900 0.017 0.000 1.117 113 Y CA 0.338 58.423 58.100 -0.024 0.000 1.262 113 Y CB 0.271 38.828 38.460 0.161 0.000 1.043 113 Y HN 0.052 nan 8.280 nan 0.000 0.553 114 K N -0.559 119.931 120.400 0.150 0.000 1.751 114 K HA -0.330 3.987 4.320 -0.005 0.000 0.134 114 K C 1.201 177.910 176.600 0.181 0.000 1.167 114 K CA 1.663 58.023 56.287 0.121 0.000 0.330 114 K CB -1.369 31.163 32.500 0.054 0.000 0.663 114 K HN 0.057 nan 8.250 nan 0.000 0.817 115 K N 1.396 121.875 120.400 0.131 0.000 2.280 115 K HA -0.063 4.254 4.320 -0.005 0.000 0.202 115 K C 2.076 178.759 176.600 0.138 0.000 1.047 115 K CA 2.101 58.460 56.287 0.119 0.000 0.942 115 K CB -0.658 31.888 32.500 0.076 0.000 0.739 115 K HN 0.791 nan 8.250 nan 0.000 0.457 116 T N -2.226 112.435 114.554 0.179 0.000 3.113 116 T HA -0.012 4.335 4.350 -0.005 0.000 0.256 116 T C 0.724 175.544 174.700 0.199 0.000 1.131 116 T CA -0.199 61.999 62.100 0.164 0.000 1.074 116 T CB -0.328 68.644 68.868 0.174 0.000 0.944 116 T HN -0.027 nan 8.240 nan 0.000 0.516 117 F N 3.747 123.749 119.950 0.086 0.000 2.640 117 F HA 0.469 4.994 4.527 -0.003 0.000 0.354 117 F C 0.639 176.465 175.800 0.044 0.000 1.213 117 F CA -2.119 55.924 58.000 0.072 0.000 1.314 117 F CB -0.575 38.508 39.000 0.139 0.000 1.679 117 F HN -0.025 nan 8.300 nan 0.000 0.622 118 R N 2.661 123.105 120.500 -0.092 0.000 2.726 118 R HA 0.157 4.494 4.340 -0.005 0.000 0.272 118 R C -1.244 174.926 176.300 -0.217 0.000 1.097 118 R CA -1.258 54.774 56.100 -0.113 0.000 1.198 118 R CB -0.387 29.868 30.300 -0.075 0.000 1.114 118 R HN 0.161 nan 8.270 nan 0.000 0.550 119 P HA -0.244 nan 4.420 nan 0.000 0.216 119 P C 0.622 177.808 177.300 -0.190 0.000 1.154 119 P CA 1.497 64.518 63.100 -0.131 0.000 0.865 119 P CB 0.218 31.864 31.700 -0.091 0.000 0.789 120 K N -0.352 119.931 120.400 -0.196 0.000 2.026 120 K HA -0.140 4.177 4.320 -0.005 0.000 0.208 120 K C 1.981 178.377 176.600 -0.339 0.000 1.048 120 K CA 1.497 57.654 56.287 -0.216 0.000 0.929 120 K CB -0.721 31.670 32.500 -0.182 0.000 0.713 120 K HN 0.164 nan 8.250 nan 0.000 0.439 121 E N -0.018 119.892 120.200 -0.483 0.000 2.051 121 E HA -0.181 4.166 4.350 -0.005 0.000 0.192 121 E C 2.010 178.267 176.600 -0.570 0.000 0.991 121 E CA 1.178 57.086 56.400 -0.821 0.000 0.799 121 E CB -0.406 28.895 29.700 -0.666 0.000 0.748 121 E HN 0.304 nan 8.360 nan 0.000 0.449 122 H N 0.365 118.942 119.070 -0.821 0.000 2.319 122 H HA -0.012 4.542 4.556 -0.003 0.000 0.299 122 H C 1.818 177.068 175.328 -0.130 0.000 1.092 122 H CA 1.906 57.553 56.048 -0.668 0.000 1.302 122 H CB -0.508 28.868 29.762 -0.643 0.000 1.373 122 H HN 0.152 nan 8.280 nan 0.000 0.497 123 A N 0.760 123.505 122.820 -0.124 0.000 1.933 123 A HA -0.029 4.288 4.320 -0.005 0.000 0.218 123 A C 2.738 180.375 177.584 0.087 0.000 1.175 123 A CA 1.954 53.959 52.037 -0.053 0.000 0.628 123 A CB -1.169 17.767 19.000 -0.107 0.000 0.814 123 A HN 0.583 nan 8.150 nan 0.000 0.444 124 A N -0.106 122.720 122.820 0.009 0.000 1.877 124 A HA 0.168 4.485 4.320 -0.005 0.000 0.216 124 A C 2.517 180.256 177.584 0.258 0.000 1.186 124 A CA 2.100 54.186 52.037 0.081 0.000 0.620 124 A CB -1.037 17.940 19.000 -0.038 0.000 0.822 124 A HN 1.040 nan 8.150 nan 0.000 0.443 125 A N -1.489 121.565 122.820 0.390 0.000 1.902 125 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 125 A C 2.148 180.086 177.584 0.590 0.000 1.181 125 A CA 1.687 54.069 52.037 0.574 0.000 0.623 125 A CB -0.864 18.625 19.000 0.815 0.000 0.818 125 A HN 0.747 nan 8.150 nan 0.000 0.443 126 Y N 0.530 121.064 120.300 0.390 0.000 2.128 126 Y HA -0.226 4.319 4.550 -0.008 0.000 0.284 126 Y C 2.331 178.353 175.900 0.204 0.000 1.154 126 Y CA 2.385 60.664 58.100 0.297 0.000 1.149 126 Y CB -0.305 38.235 38.460 0.133 0.000 0.976 126 Y HN 0.265 nan 8.280 nan 0.000 0.505 127 K N -0.800 119.671 120.400 0.119 0.000 2.057 127 K HA -0.208 4.109 4.320 -0.005 0.000 0.207 127 K C 2.089 178.652 176.600 -0.063 0.000 1.049 127 K CA 1.539 57.807 56.287 -0.030 0.000 0.931 127 K CB -0.563 31.973 32.500 0.060 0.000 0.714 127 K HN 0.382 nan 8.250 nan 0.000 0.440 128 F N 0.616 120.482 119.950 -0.139 0.000 2.069 128 F HA -0.196 4.327 4.527 -0.007 0.000 0.298 128 F C 1.577 177.140 175.800 -0.395 0.000 1.113 128 F CA 1.505 59.322 58.000 -0.304 0.000 1.214 128 F CB -0.462 38.295 39.000 -0.405 0.000 0.978 128 F HN -0.064 nan 8.300 nan 0.000 0.474 129 F N 0.637 120.396 119.950 -0.319 0.000 2.365 129 F HA -0.087 4.437 4.527 -0.005 0.000 0.300 129 F C 2.274 177.831 175.800 -0.405 0.000 1.090 129 F CA 0.807 58.542 58.000 -0.441 0.000 1.408 129 F CB -0.543 38.352 39.000 -0.175 0.000 1.060 129 F HN -0.115 nan 8.300 nan 0.000 0.534 130 R N -0.036 120.302 120.500 -0.271 0.000 2.090 130 R HA -0.041 4.296 4.340 -0.005 0.000 0.228 130 R C 2.386 178.525 176.300 -0.267 0.000 1.110 130 R CA 0.646 56.571 56.100 -0.291 0.000 0.973 130 R CB -1.292 28.780 30.300 -0.379 0.000 0.869 130 R HN 0.339 nan 8.270 nan 0.000 0.440 131 L N 0.778 121.807 121.223 -0.323 0.000 2.046 131 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 131 L C 2.081 178.712 176.870 -0.399 0.000 1.077 131 L CA 1.280 55.924 54.840 -0.326 0.000 0.747 131 L CB -0.175 41.685 42.059 -0.332 0.000 0.896 131 L HN -0.065 nan 8.230 nan 0.000 0.432 132 V N 0.175 119.754 119.914 -0.559 0.000 2.295 132 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 132 V C 2.807 178.694 176.094 -0.345 0.000 1.049 132 V CA 1.718 63.703 62.300 -0.526 0.000 1.024 132 V CB -0.960 30.449 31.823 -0.689 0.000 0.648 132 V HN 0.580 nan 8.190 nan 0.000 0.447 133 A N -0.393 122.269 122.820 -0.263 0.000 1.902 133 A HA -0.284 4.033 4.320 -0.005 0.000 0.217 133 A C 2.308 179.802 177.584 -0.149 0.000 1.181 133 A CA 2.049 53.986 52.037 -0.166 0.000 0.623 133 A CB -0.527 18.458 19.000 -0.024 0.000 0.818 133 A HN 0.646 nan 8.150 nan 0.000 0.443 134 E N -0.094 120.013 120.200 -0.154 0.000 2.077 134 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 134 E C 2.119 178.647 176.600 -0.119 0.000 0.989 134 E CA 1.061 57.389 56.400 -0.120 0.000 0.800 134 E CB -0.268 29.357 29.700 -0.124 0.000 0.746 134 E HN 0.517 nan 8.360 nan 0.000 0.452 135 A N 1.105 123.827 122.820 -0.163 0.000 1.902 135 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 135 A C 2.202 179.766 177.584 -0.033 0.000 1.181 135 A CA 1.023 52.991 52.037 -0.115 0.000 0.623 135 A CB -0.590 18.271 19.000 -0.232 0.000 0.818 135 A HN 0.332 nan 8.150 nan 0.000 0.443 136 L N -0.359 120.779 121.223 -0.142 0.000 2.291 136 L HA -0.079 4.258 4.340 -0.005 0.000 0.214 136 L C 2.190 179.013 176.870 -0.080 0.000 1.120 136 L CA 1.147 55.823 54.840 -0.273 0.000 0.799 136 L CB -0.084 41.364 42.059 -1.019 0.000 0.925 136 L HN 0.311 nan 8.230 nan 0.000 0.446 137 S N -1.253 114.405 115.700 -0.070 0.000 2.517 137 S HA -0.047 4.420 4.470 -0.005 0.000 0.214 137 S C 2.065 176.665 174.600 -0.001 0.000 0.991 137 S CA 0.672 58.810 58.200 -0.104 0.000 0.906 137 S CB 0.244 63.368 63.200 -0.125 0.000 0.789 137 S HN 0.540 nan 8.310 nan 0.000 0.513 138 S N 2.684 118.401 115.700 0.028 0.000 2.399 138 S HA -0.088 4.379 4.470 -0.005 0.000 0.231 138 S C 1.162 175.791 174.600 0.048 0.000 1.022 138 S CA 1.026 59.250 58.200 0.041 0.000 0.983 138 S CB -0.577 62.640 63.200 0.028 0.000 0.803 138 S HN 0.581 nan 8.310 nan 0.000 0.480 139 N N -0.176 118.560 118.700 0.060 0.000 2.346 139 N HA 0.141 4.878 4.740 -0.005 0.000 0.225 139 N C -1.300 173.990 175.510 -0.368 0.000 1.144 139 N CA -0.268 52.713 53.050 -0.116 0.000 0.837 139 N CB 0.108 38.599 38.487 0.007 0.000 1.069 139 N HN 0.328 nan 8.380 nan 0.000 0.487 140 Y N 0.640 120.691 120.300 -0.415 0.000 2.327 140 Y HA 0.260 4.807 4.550 -0.004 0.000 0.336 140 Y C 0.462 176.114 175.900 -0.413 0.000 1.035 140 Y CA -0.301 57.616 58.100 -0.305 0.000 1.165 140 Y CB 0.402 38.813 38.460 -0.082 0.000 1.181 140 Y HN 0.162 nan 8.280 nan 0.000 0.494 141 H N 0.000 119.135 119.070 0.109 0.000 2.539 141 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.092 56.048 0.073 0.000 1.023 141 H CB 0.000 29.785 29.762 0.038 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496