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 3ia1_1_B DATA FIRST_RESID 19 DATA SEQUENCE VKPGEPLPDF LLLDPKGQPV TPATVSKPAV IVFWASWCTV CKAEFPGLHR DATA SEQUENCE VAEETGVPFY VISREPRDTR EVVLEYMKTY PRFIPLLASD RDRPHEVAAR DATA SEQUENCE FKVLGQPWTF VVDREGKVVA LFAGRAGREA LLDALLLAGA DL 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.090 176.094 -0.007 0.000 1.182 19 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 19 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 20 K N 2.610 123.005 120.400 -0.008 0.000 2.326 20 K HA 0.512 4.832 4.320 0.001 0.000 0.275 20 K C -2.286 174.309 176.600 -0.008 0.000 1.018 20 K CA -1.322 54.961 56.287 -0.006 0.000 0.962 20 K CB 1.096 33.592 32.500 -0.006 0.000 0.953 20 K HN 0.397 nan 8.250 nan 0.000 0.475 21 P HA 0.025 nan 4.420 nan 0.000 0.269 21 P C 0.242 177.536 177.300 -0.010 0.000 1.217 21 P CA 0.286 63.382 63.100 -0.007 0.000 0.783 21 P CB 0.557 32.256 31.700 -0.003 0.000 0.898 22 G N 0.642 109.435 108.800 -0.013 0.000 2.615 22 G HA2 -0.075 3.885 3.960 0.001 0.000 0.218 22 G HA3 -0.075 3.885 3.960 0.001 0.000 0.218 22 G C -1.372 173.515 174.900 -0.023 0.000 1.339 22 G CA -0.659 44.432 45.100 -0.015 0.000 0.884 22 G HN 0.537 nan 8.290 nan 0.000 0.559 23 E N 0.495 120.678 120.200 -0.029 0.000 2.314 23 E HA 0.510 4.861 4.350 0.001 0.000 0.272 23 E C -2.676 173.884 176.600 -0.067 0.000 0.884 23 E CA -1.551 54.818 56.400 -0.051 0.000 0.753 23 E CB 2.418 32.081 29.700 -0.062 0.000 1.213 23 E HN 0.298 nan 8.360 nan 0.000 0.432 24 P HA 0.094 nan 4.420 nan 0.000 0.269 24 P C 0.062 177.272 177.300 -0.149 0.000 1.215 24 P CA -0.134 62.911 63.100 -0.093 0.000 0.780 24 P CB 0.555 32.202 31.700 -0.089 0.000 0.898 25 L N 3.777 124.914 121.223 -0.143 0.000 2.456 25 L HA 0.216 4.557 4.340 0.001 0.000 0.272 25 L C -1.451 175.282 176.870 -0.228 0.000 1.189 25 L CA -1.557 53.155 54.840 -0.213 0.000 0.846 25 L CB -0.306 41.729 42.059 -0.040 0.000 1.111 25 L HN 0.313 nan 8.230 nan 0.000 0.475 26 P HA 0.061 nan 4.420 nan 0.000 0.274 26 P C -0.975 176.293 177.300 -0.054 0.000 1.231 26 P CA -0.513 62.460 63.100 -0.211 0.000 0.790 26 P CB 0.672 32.198 31.700 -0.289 0.000 0.951 27 D N 1.236 121.592 120.400 -0.073 0.000 2.472 27 D HA 0.261 4.901 4.640 0.001 0.000 0.237 27 D C -0.628 175.699 176.300 0.045 0.000 1.141 27 D CA 0.631 54.570 54.000 -0.102 0.000 0.875 27 D CB -0.122 40.621 40.800 -0.095 0.000 1.192 27 D HN 0.304 nan 8.370 nan 0.000 0.450 28 F N 1.061 120.979 119.950 -0.052 0.000 2.719 28 F HA 0.510 5.037 4.527 0.001 0.000 0.309 28 F C -2.231 173.551 175.800 -0.029 0.000 1.138 28 F CA -1.305 56.677 58.000 -0.031 0.000 0.943 28 F CB 0.962 39.962 39.000 0.000 0.000 1.304 28 F HN 0.243 nan 8.300 nan 0.000 0.445 29 L N 3.569 124.915 121.223 0.205 0.000 2.446 29 L HA 0.710 5.051 4.340 0.001 0.000 0.268 29 L C -1.799 175.202 176.870 0.218 0.000 0.975 29 L CA -0.314 54.610 54.840 0.139 0.000 0.848 29 L CB 1.485 43.562 42.059 0.031 0.000 1.225 29 L HN 0.789 nan 8.230 nan 0.000 0.410 30 L N 4.114 125.504 121.223 0.279 0.000 2.256 30 L HA 0.623 4.963 4.340 0.001 0.000 0.261 30 L C -0.965 175.991 176.870 0.144 0.000 1.022 30 L CA -0.964 53.982 54.840 0.177 0.000 0.828 30 L CB 2.300 44.446 42.059 0.145 0.000 1.374 30 L HN 0.457 nan 8.230 nan 0.000 0.436 31 L N 0.525 121.818 121.223 0.117 0.000 2.334 31 L HA 0.390 4.730 4.340 0.001 0.000 0.276 31 L C -0.686 176.261 176.870 0.129 0.000 1.014 31 L CA -0.928 53.978 54.840 0.110 0.000 0.815 31 L CB 1.771 43.882 42.059 0.086 0.000 1.268 31 L HN 0.611 nan 8.230 nan 0.000 0.428 32 D N 2.376 122.859 120.400 0.138 0.000 2.414 32 D HA 0.176 4.817 4.640 0.001 0.000 0.259 32 D C -2.102 174.268 176.300 0.116 0.000 1.269 32 D CA -1.800 52.291 54.000 0.151 0.000 1.028 32 D CB 0.209 41.114 40.800 0.175 0.000 1.093 32 D HN 0.142 nan 8.370 nan 0.000 0.545 33 P HA -0.055 nan 4.420 nan 0.000 0.222 33 P C 0.540 177.883 177.300 0.071 0.000 1.147 33 P CA 1.474 64.626 63.100 0.087 0.000 0.790 33 P CB 0.098 31.847 31.700 0.081 0.000 0.780 34 K N -1.498 118.944 120.400 0.070 0.000 2.458 34 K HA 0.256 4.576 4.320 0.001 0.000 0.194 34 K C 1.087 177.721 176.600 0.056 0.000 1.024 34 K CA 0.613 56.935 56.287 0.057 0.000 1.108 34 K CB -0.326 32.205 32.500 0.052 0.000 0.846 34 K HN 0.087 nan 8.250 nan 0.000 0.518 35 G N 1.494 110.333 108.800 0.065 0.000 2.143 35 G HA2 -0.229 3.731 3.960 0.001 0.000 0.249 35 G HA3 -0.229 3.731 3.960 0.001 0.000 0.249 35 G C -0.144 174.792 174.900 0.060 0.000 0.981 35 G CA -0.154 44.982 45.100 0.061 0.000 0.665 35 G HN 0.199 nan 8.290 nan 0.000 0.528 36 Q N 0.725 120.566 119.800 0.069 0.000 2.314 36 Q HA 0.362 4.702 4.340 0.001 0.000 0.258 36 Q C -2.068 173.977 176.000 0.074 0.000 0.954 36 Q CA -1.648 54.195 55.803 0.066 0.000 0.890 36 Q CB 1.324 30.105 28.738 0.071 0.000 1.210 36 Q HN 0.350 nan 8.270 nan 0.000 0.410 37 P HA 0.122 nan 4.420 nan 0.000 0.276 37 P C -0.725 176.611 177.300 0.060 0.000 1.230 37 P CA -0.140 62.994 63.100 0.056 0.000 0.776 37 P CB 0.810 32.526 31.700 0.027 0.000 0.888 38 V N 3.603 123.569 119.914 0.087 0.000 2.487 38 V HA 0.553 4.674 4.120 0.001 0.000 0.298 38 V C 0.598 176.713 176.094 0.034 0.000 1.028 38 V CA -0.232 62.120 62.300 0.087 0.000 0.860 38 V CB 1.646 33.559 31.823 0.150 0.000 0.991 38 V HN 0.821 nan 8.190 nan 0.000 0.427 39 T N 2.173 116.607 114.554 -0.201 0.000 2.838 39 T HA 0.533 4.884 4.350 0.001 0.000 0.292 39 T C -2.446 171.841 174.700 -0.688 0.000 1.113 39 T CA -2.036 59.668 62.100 -0.659 0.000 1.008 39 T CB 2.275 70.908 68.868 -0.391 0.000 1.259 39 T HN 0.263 nan 8.240 nan 0.000 0.520 40 P HA -0.055 nan 4.420 nan 0.000 0.217 40 P C 1.499 178.671 177.300 -0.212 0.000 1.148 40 P CA 1.667 64.525 63.100 -0.403 0.000 0.828 40 P CB -0.257 31.238 31.700 -0.341 0.000 0.783 41 A N -0.726 121.970 122.820 -0.207 0.000 1.929 41 A HA -0.117 4.204 4.320 0.001 0.000 0.216 41 A C 2.153 179.688 177.584 -0.080 0.000 1.176 41 A CA 2.216 54.181 52.037 -0.119 0.000 0.628 41 A CB -1.666 17.269 19.000 -0.108 0.000 0.816 41 A HN 0.340 nan 8.150 nan 0.000 0.444 42 T N -3.497 111.003 114.554 -0.091 0.000 3.057 42 T HA 0.224 4.575 4.350 0.001 0.000 0.254 42 T C 0.682 175.383 174.700 0.001 0.000 1.094 42 T CA 0.376 62.455 62.100 -0.034 0.000 1.088 42 T CB -0.676 68.178 68.868 -0.024 0.000 0.934 42 T HN 0.123 nan 8.240 nan 0.000 0.497 43 V N 2.802 122.693 119.914 -0.038 0.000 2.694 43 V HA 0.250 4.371 4.120 0.001 0.000 0.306 43 V C 0.601 176.749 176.094 0.091 0.000 1.054 43 V CA -0.099 62.184 62.300 -0.028 0.000 1.161 43 V CB 0.921 32.663 31.823 -0.135 0.000 0.916 43 V HN 0.603 nan 8.190 nan 0.000 0.490 44 S N 5.621 121.465 115.700 0.241 0.000 2.549 44 S HA 0.423 4.893 4.470 0.001 0.000 0.279 44 S C -0.350 174.364 174.600 0.189 0.000 1.321 44 S CA -0.297 58.032 58.200 0.214 0.000 1.054 44 S CB 0.141 63.487 63.200 0.243 0.000 0.899 44 S HN 0.767 nan 8.310 nan 0.000 0.497 45 K N 3.948 124.422 120.400 0.123 0.000 2.426 45 K HA 0.523 4.843 4.320 0.001 0.000 0.251 45 K C -2.544 174.106 176.600 0.083 0.000 0.941 45 K CA -2.046 54.302 56.287 0.101 0.000 0.808 45 K CB 1.634 34.175 32.500 0.068 0.000 1.265 45 K HN 0.412 nan 8.250 nan 0.000 0.432 46 P HA 0.171 nan 4.420 nan 0.000 0.271 46 P C -1.160 176.206 177.300 0.110 0.000 1.244 46 P CA -0.337 62.813 63.100 0.084 0.000 0.793 46 P CB 0.742 32.484 31.700 0.070 0.000 0.984 47 A N -0.240 122.643 122.820 0.104 0.000 2.599 47 A HA 0.611 4.932 4.320 0.001 0.000 0.290 47 A C -1.429 176.160 177.584 0.009 0.000 1.101 47 A CA -0.554 51.557 52.037 0.123 0.000 0.674 47 A CB 1.186 20.365 19.000 0.298 0.000 1.277 47 A HN 0.258 nan 8.150 nan 0.000 0.419 48 V N 0.941 120.760 119.914 -0.158 0.000 2.628 48 V HA 0.568 4.688 4.120 0.001 0.000 0.306 48 V C -0.626 175.409 176.094 -0.098 0.000 1.045 48 V CA -0.289 61.821 62.300 -0.316 0.000 0.905 48 V CB 1.605 32.778 31.823 -1.083 0.000 0.997 48 V HN 0.674 nan 8.190 nan 0.000 0.436 49 I N 3.993 124.589 120.570 0.044 0.000 2.433 49 I HA 0.559 4.730 4.170 0.001 0.000 0.292 49 I C -0.845 175.367 176.117 0.159 0.000 1.001 49 I CA -0.811 60.570 61.300 0.134 0.000 1.119 49 I CB 2.134 40.182 38.000 0.080 0.000 1.289 49 I HN 0.258 nan 8.210 nan 0.000 0.438 50 V N 5.991 125.996 119.914 0.152 0.000 2.495 50 V HA 0.438 4.558 4.120 0.001 0.000 0.298 50 V C -0.516 175.858 176.094 0.467 0.000 1.031 50 V CA -0.633 61.784 62.300 0.195 0.000 0.871 50 V CB 1.682 33.571 31.823 0.110 0.000 0.988 50 V HN 0.326 nan 8.190 nan 0.000 0.432 51 F N 5.289 125.417 119.950 0.297 0.000 2.404 51 F HA 0.690 5.217 4.527 0.000 0.000 0.339 51 F C 0.149 176.146 175.800 0.329 0.000 1.105 51 F CA -1.469 56.704 58.000 0.288 0.000 1.087 51 F CB 1.407 40.575 39.000 0.279 0.000 1.143 51 F HN 0.709 nan 8.300 nan 0.000 0.491 52 W N 1.065 122.464 121.300 0.165 0.000 3.018 52 W HA 0.867 5.527 4.660 0.001 0.000 0.382 52 W C -2.055 174.336 176.519 -0.214 0.000 1.161 52 W CA -1.870 55.469 57.345 -0.010 0.000 1.144 52 W CB 1.335 30.892 29.460 0.161 0.000 1.499 52 W HN 0.717 nan 8.180 nan 0.000 0.596 53 A N 0.476 122.883 122.820 -0.688 0.000 2.574 53 A HA 0.489 4.809 4.320 0.001 0.000 0.297 53 A C 0.602 177.506 177.584 -1.134 0.000 1.062 53 A CA 0.127 51.342 52.037 -1.369 0.000 0.686 53 A CB 1.159 19.049 19.000 -1.851 0.000 1.285 53 A HN 1.119 nan 8.150 nan 0.000 0.403 54 S N 0.636 115.645 115.700 -1.151 0.000 2.400 54 S HA -0.161 4.309 4.470 0.001 0.000 0.232 54 S C 1.274 175.737 174.600 -0.227 0.000 1.025 54 S CA 1.766 59.675 58.200 -0.485 0.000 0.993 54 S CB -0.591 62.429 63.200 -0.300 0.000 0.808 54 S HN 1.142 nan 8.310 nan 0.000 0.478 55 W N 0.169 121.409 121.300 -0.101 0.000 3.256 55 W HA 0.447 5.108 4.660 0.000 0.000 0.269 55 W C 0.466 176.967 176.519 -0.029 0.000 1.310 55 W CA -0.868 56.447 57.345 -0.050 0.000 1.673 55 W CB -1.153 28.270 29.460 -0.061 0.000 1.115 55 W HN 0.305 nan 8.180 nan 0.000 0.686 56 C N 5.339 124.584 119.300 -0.092 0.000 2.227 56 C HA 0.241 4.701 4.460 0.001 0.000 0.333 56 C C 2.211 177.209 174.990 0.013 0.000 1.145 56 C CA 0.718 59.735 59.018 -0.002 0.000 1.643 56 C CB -0.524 27.053 27.740 -0.271 0.000 2.185 56 C HN 0.439 nan 8.230 nan 0.000 0.497 57 T N 2.466 117.065 114.554 0.076 0.000 2.720 57 T HA -0.159 4.191 4.350 0.001 0.000 0.268 57 T C 1.646 176.336 174.700 -0.017 0.000 1.037 57 T CA 2.068 64.194 62.100 0.043 0.000 1.144 57 T CB -0.426 68.476 68.868 0.057 0.000 0.864 57 T HN 0.511 nan 8.240 nan 0.000 0.444 58 V N 1.128 121.023 119.914 -0.031 0.000 2.343 58 V HA -0.183 3.937 4.120 0.001 0.000 0.247 58 V C 3.212 179.208 176.094 -0.163 0.000 1.051 58 V CA 1.596 63.850 62.300 -0.077 0.000 1.036 58 V CB -1.025 30.760 31.823 -0.064 0.000 0.654 58 V HN 0.694 nan 8.190 nan 0.000 0.451 59 C N 0.005 119.185 119.300 -0.200 0.000 2.413 59 C HA -0.195 4.265 4.460 0.001 0.000 0.277 59 C C 2.732 177.275 174.990 -0.747 0.000 1.228 59 C CA 1.197 59.980 59.018 -0.391 0.000 1.731 59 C CB -1.053 26.544 27.740 -0.239 0.000 2.042 59 C HN 0.542 nan 8.230 nan 0.000 0.468 60 K N 1.136 121.264 120.400 -0.453 0.000 2.148 60 K HA -0.056 4.265 4.320 0.001 0.000 0.204 60 K C 2.207 178.712 176.600 -0.159 0.000 1.050 60 K CA 1.396 57.495 56.287 -0.315 0.000 0.942 60 K CB -0.319 32.236 32.500 0.093 0.000 0.724 60 K HN 0.491 nan 8.250 nan 0.000 0.446 61 A N 1.617 124.364 122.820 -0.122 0.000 2.019 61 A HA -0.164 4.157 4.320 0.001 0.000 0.219 61 A C 1.709 179.245 177.584 -0.079 0.000 1.164 61 A CA 1.397 53.403 52.037 -0.053 0.000 0.644 61 A CB -0.143 18.831 19.000 -0.042 0.000 0.805 61 A HN 0.146 nan 8.150 nan 0.000 0.449 62 E N -0.927 119.159 120.200 -0.191 0.000 2.371 62 E HA 0.005 4.355 4.350 0.001 0.000 0.194 62 E C 1.336 177.913 176.600 -0.038 0.000 1.012 62 E CA 0.217 56.536 56.400 -0.134 0.000 0.860 62 E CB -0.332 29.266 29.700 -0.170 0.000 0.811 62 E HN 0.626 nan 8.360 nan 0.000 0.502 63 F N 0.994 120.875 119.950 -0.115 0.000 2.134 63 F HA -0.050 4.478 4.527 0.001 0.000 0.299 63 F C -0.524 175.103 175.800 -0.289 0.000 1.097 63 F CA 0.414 58.233 58.000 -0.300 0.000 1.264 63 F CB -1.992 36.486 39.000 -0.869 0.000 1.001 63 F HN 0.101 nan 8.300 nan 0.000 0.479 64 P HA -0.120 nan 4.420 nan 0.000 0.216 64 P C 1.895 179.260 177.300 0.109 0.000 1.153 64 P CA 2.135 65.338 63.100 0.171 0.000 0.858 64 P CB -0.351 31.452 31.700 0.172 0.000 0.789 65 G N -0.515 108.331 108.800 0.077 0.000 2.402 65 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 65 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 65 G C 1.507 176.440 174.900 0.056 0.000 1.162 65 G CA 0.429 45.557 45.100 0.046 0.000 0.777 65 G HN 0.211 nan 8.290 nan 0.000 0.539 66 L N -0.485 120.822 121.223 0.140 0.000 2.046 66 L HA -0.101 4.240 4.340 0.001 0.000 0.208 66 L C 2.641 179.546 176.870 0.058 0.000 1.077 66 L CA 1.296 56.263 54.840 0.213 0.000 0.747 66 L CB -0.545 41.774 42.059 0.434 0.000 0.896 66 L HN 0.323 nan 8.230 nan 0.000 0.432 67 H N 0.781 119.821 119.070 -0.051 0.000 2.387 67 H HA -0.136 4.421 4.556 0.001 0.000 0.299 67 H C 2.386 177.527 175.328 -0.312 0.000 1.090 67 H CA 1.564 57.347 56.048 -0.442 0.000 1.332 67 H CB 0.268 29.655 29.762 -0.625 0.000 1.386 67 H HN 0.273 nan 8.280 nan 0.000 0.516 68 R N -0.076 120.311 120.500 -0.190 0.000 2.081 68 R HA -0.086 4.255 4.340 0.001 0.000 0.235 68 R C 2.558 178.729 176.300 -0.216 0.000 1.131 68 R CA 1.217 57.199 56.100 -0.196 0.000 0.960 68 R CB -0.131 30.122 30.300 -0.077 0.000 0.856 68 R HN 0.157 nan 8.270 nan 0.000 0.436 69 V N 1.200 121.000 119.914 -0.190 0.000 2.343 69 V HA -0.256 3.864 4.120 0.001 0.000 0.247 69 V C 2.512 178.438 176.094 -0.280 0.000 1.051 69 V CA 1.965 64.177 62.300 -0.147 0.000 1.036 69 V CB -0.783 31.044 31.823 0.006 0.000 0.654 69 V HN 0.394 nan 8.190 nan 0.000 0.451 70 A N -0.368 122.042 122.820 -0.684 0.000 1.908 70 A HA -0.265 4.055 4.320 0.001 0.000 0.218 70 A C 2.205 179.586 177.584 -0.340 0.000 1.181 70 A CA 2.034 53.660 52.037 -0.685 0.000 0.627 70 A CB -0.483 18.003 19.000 -0.857 0.000 0.818 70 A HN 0.628 nan 8.150 nan 0.000 0.445 71 E N -0.561 119.397 120.200 -0.403 0.000 2.051 71 E HA -0.206 4.145 4.350 0.001 0.000 0.192 71 E C 2.069 178.570 176.600 -0.164 0.000 0.991 71 E CA 1.457 57.683 56.400 -0.291 0.000 0.799 71 E CB -0.172 29.327 29.700 -0.335 0.000 0.748 71 E HN 0.752 nan 8.360 nan 0.000 0.449 72 E N -0.245 119.870 120.200 -0.141 0.000 2.106 72 E HA -0.128 4.223 4.350 0.001 0.000 0.192 72 E C 2.205 178.780 176.600 -0.040 0.000 0.984 72 E CA 1.690 58.044 56.400 -0.078 0.000 0.806 72 E CB 0.055 29.717 29.700 -0.063 0.000 0.750 72 E HN 0.304 nan 8.360 nan 0.000 0.458 73 T N -3.523 111.016 114.554 -0.024 0.000 3.035 73 T HA 0.151 4.502 4.350 0.001 0.000 0.259 73 T C 1.756 176.474 174.700 0.030 0.000 1.078 73 T CA 0.544 62.659 62.100 0.026 0.000 1.132 73 T CB 0.253 69.174 68.868 0.087 0.000 0.900 73 T HN 0.270 nan 8.240 nan 0.000 0.480 74 G N 0.980 109.784 108.800 0.008 0.000 2.168 74 G HA2 -0.243 3.717 3.960 0.001 0.000 0.263 74 G HA3 -0.243 3.717 3.960 0.001 0.000 0.263 74 G C 0.141 175.082 174.900 0.069 0.000 0.977 74 G CA 0.168 45.279 45.100 0.017 0.000 0.659 74 G HN 0.746 nan 8.290 nan 0.000 0.533 75 V N 2.198 122.192 119.914 0.133 0.000 2.555 75 V HA 0.359 4.479 4.120 0.001 0.000 0.286 75 V C -1.349 174.903 176.094 0.264 0.000 1.044 75 V CA -1.095 61.319 62.300 0.190 0.000 1.026 75 V CB 1.218 33.182 31.823 0.234 0.000 0.981 75 V HN 0.156 nan 8.190 nan 0.000 0.480 76 P HA 0.207 nan 4.420 nan 0.000 0.271 76 P C -0.945 176.406 177.300 0.085 0.000 1.220 76 P CA 0.003 63.127 63.100 0.039 0.000 0.768 76 P CB 0.128 31.759 31.700 -0.115 0.000 0.848 77 F N 3.108 122.949 119.950 -0.182 0.000 2.347 77 F HA 0.348 4.876 4.527 0.001 0.000 0.366 77 F C 0.008 175.656 175.800 -0.253 0.000 1.107 77 F CA -0.518 57.412 58.000 -0.117 0.000 1.058 77 F CB 0.485 39.483 39.000 -0.003 0.000 1.236 77 F HN 0.244 nan 8.300 nan 0.000 0.456 78 Y N 2.444 122.780 120.300 0.060 0.000 2.308 78 Y HA 0.567 5.117 4.550 0.001 0.000 0.329 78 Y C 0.089 175.979 175.900 -0.017 0.000 1.111 78 Y CA -1.108 57.018 58.100 0.043 0.000 1.179 78 Y CB 1.396 39.891 38.460 0.059 0.000 1.201 78 Y HN 0.325 nan 8.280 nan 0.000 0.483 79 V N 2.562 122.556 119.914 0.135 0.000 2.487 79 V HA 0.671 4.792 4.120 0.001 0.000 0.298 79 V C -0.716 175.546 176.094 0.280 0.000 1.028 79 V CA -1.033 61.323 62.300 0.093 0.000 0.860 79 V CB 1.573 33.245 31.823 -0.252 0.000 0.991 79 V HN 0.670 nan 8.190 nan 0.000 0.427 80 I N 3.543 124.346 120.570 0.389 0.000 2.466 80 I HA 0.467 4.638 4.170 0.001 0.000 0.289 80 I C 0.188 176.409 176.117 0.173 0.000 1.026 80 I CA -0.341 61.099 61.300 0.233 0.000 1.078 80 I CB 2.178 40.191 38.000 0.022 0.000 1.249 80 I HN 0.801 nan 8.210 nan 0.000 0.429 81 S N 5.255 120.907 115.700 -0.081 0.000 2.537 81 S HA 0.345 4.816 4.470 0.001 0.000 0.275 81 S C 0.986 175.341 174.600 -0.408 0.000 1.272 81 S CA -0.521 57.325 58.200 -0.590 0.000 1.050 81 S CB 0.745 63.465 63.200 -0.800 0.000 0.961 81 S HN 0.610 nan 8.310 nan 0.000 0.496 82 R N 1.585 121.821 120.500 -0.440 0.000 2.310 82 R HA 0.125 4.465 4.340 0.001 0.000 0.202 82 R C -0.203 175.992 176.300 -0.175 0.000 0.933 82 R CA 0.046 55.989 56.100 -0.263 0.000 1.054 82 R CB 0.066 30.241 30.300 -0.208 0.000 0.985 82 R HN 0.530 nan 8.270 nan 0.000 0.489 83 E N 1.509 121.537 120.200 -0.287 0.000 2.115 83 E HA 0.162 4.512 4.350 0.001 0.000 0.282 83 E C -2.021 174.460 176.600 -0.199 0.000 0.987 83 E CA -2.883 53.416 56.400 -0.168 0.000 0.797 83 E CB 1.507 31.088 29.700 -0.199 0.000 1.086 83 E HN -0.206 nan 8.360 nan 0.000 0.397 84 P HA -0.119 nan 4.420 nan 0.000 0.218 84 P C 0.411 177.647 177.300 -0.108 0.000 1.148 84 P CA 1.223 64.148 63.100 -0.292 0.000 0.822 84 P CB 0.233 31.669 31.700 -0.440 0.000 0.784 85 R N -0.903 119.550 120.500 -0.078 0.000 2.307 85 R HA 0.004 4.344 4.340 0.001 0.000 0.199 85 R C 0.035 176.316 176.300 -0.031 0.000 1.000 85 R CA 0.428 56.509 56.100 -0.031 0.000 1.023 85 R CB -0.494 29.804 30.300 -0.003 0.000 0.908 85 R HN 0.177 nan 8.270 nan 0.000 0.473 86 D N 2.064 122.415 120.400 -0.082 0.000 2.545 86 D HA -0.009 4.632 4.640 0.001 0.000 0.227 86 D C 0.349 176.635 176.300 -0.023 0.000 1.150 86 D CA 0.370 54.313 54.000 -0.094 0.000 1.046 86 D CB 0.417 41.054 40.800 -0.273 0.000 1.098 86 D HN 0.183 nan 8.370 nan 0.000 0.502 87 T N -1.825 112.739 114.554 0.017 0.000 2.754 87 T HA 0.119 4.470 4.350 0.001 0.000 0.286 87 T C 1.634 176.375 174.700 0.069 0.000 0.997 87 T CA -0.734 61.390 62.100 0.040 0.000 0.982 87 T CB 1.196 70.088 68.868 0.039 0.000 1.027 87 T HN 0.397 nan 8.240 nan 0.000 0.529 88 R N 0.622 121.166 120.500 0.073 0.000 2.105 88 R HA -0.147 4.194 4.340 0.001 0.000 0.239 88 R C 1.728 178.087 176.300 0.099 0.000 1.135 88 R CA 1.745 57.900 56.100 0.092 0.000 0.967 88 R CB -0.708 29.640 30.300 0.080 0.000 0.861 88 R HN 0.718 nan 8.270 nan 0.000 0.442 89 E N 1.220 121.469 120.200 0.082 0.000 2.058 89 E HA -0.135 4.215 4.350 0.001 0.000 0.194 89 E C 2.121 178.786 176.600 0.109 0.000 0.997 89 E CA 1.692 58.141 56.400 0.082 0.000 0.801 89 E CB -0.187 29.552 29.700 0.064 0.000 0.746 89 E HN 0.144 nan 8.360 nan 0.000 0.450 90 V N 0.253 120.236 119.914 0.115 0.000 2.261 90 V HA -0.234 3.887 4.120 0.001 0.000 0.246 90 V C 2.217 178.457 176.094 0.243 0.000 1.047 90 V CA 1.459 63.849 62.300 0.150 0.000 1.015 90 V CB -0.471 31.412 31.823 0.100 0.000 0.642 90 V HN 0.139 nan 8.190 nan 0.000 0.446 91 V N -0.296 119.765 119.914 0.245 0.000 2.270 91 V HA -0.222 3.899 4.120 0.001 0.000 0.245 91 V C 2.311 178.581 176.094 0.293 0.000 1.043 91 V CA 1.937 64.460 62.300 0.371 0.000 1.014 91 V CB -0.518 31.502 31.823 0.328 0.000 0.645 91 V HN 0.422 nan 8.190 nan 0.000 0.447 92 L N -0.238 121.099 121.223 0.191 0.000 2.083 92 L HA -0.183 4.157 4.340 0.001 0.000 0.209 92 L C 2.606 179.538 176.870 0.102 0.000 1.083 92 L CA 1.557 56.474 54.840 0.129 0.000 0.752 92 L CB -0.454 41.662 42.059 0.095 0.000 0.899 92 L HN 0.370 nan 8.230 nan 0.000 0.433 93 E N -0.330 119.945 120.200 0.125 0.000 2.046 93 E HA -0.254 4.096 4.350 0.001 0.000 0.190 93 E C 2.060 178.713 176.600 0.087 0.000 0.982 93 E CA 1.267 57.721 56.400 0.090 0.000 0.800 93 E CB -0.343 29.419 29.700 0.103 0.000 0.756 93 E HN 0.382 nan 8.360 nan 0.000 0.449 94 Y N 0.008 120.364 120.300 0.092 0.000 2.165 94 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 94 Y C 1.838 177.739 175.900 0.001 0.000 1.155 94 Y CA 1.810 59.966 58.100 0.094 0.000 1.164 94 Y CB -0.022 38.580 38.460 0.237 0.000 0.978 94 Y HN 0.100 nan 8.280 nan 0.000 0.513 95 M N -0.050 119.563 119.600 0.022 0.000 2.619 95 M HA -0.088 4.392 4.480 0.001 0.000 0.251 95 M C 1.625 177.819 176.300 -0.176 0.000 1.106 95 M CA 1.056 56.314 55.300 -0.070 0.000 1.086 95 M CB -0.645 31.981 32.600 0.044 0.000 1.465 95 M HN 0.238 nan 8.290 nan 0.000 0.506 96 K N -0.237 120.054 120.400 -0.181 0.000 2.211 96 K HA -0.099 4.222 4.320 0.001 0.000 0.204 96 K C 1.786 178.163 176.600 -0.371 0.000 1.047 96 K CA 1.397 57.557 56.287 -0.212 0.000 0.935 96 K CB -0.162 32.248 32.500 -0.150 0.000 0.728 96 K HN 0.286 nan 8.250 nan 0.000 0.452 97 T N -0.126 114.081 114.554 -0.579 0.000 2.915 97 T HA -0.121 4.229 4.350 0.001 0.000 0.269 97 T C 0.045 173.982 174.700 -1.270 0.000 1.071 97 T CA 1.146 62.686 62.100 -0.933 0.000 1.132 97 T CB -0.070 68.057 68.868 -1.235 0.000 0.878 97 T HN 0.150 nan 8.240 nan 0.000 0.479 98 Y N 0.566 120.456 120.300 -0.684 0.000 2.562 98 Y HA 0.311 4.862 4.550 0.001 0.000 0.363 98 Y C -1.995 173.484 175.900 -0.702 0.000 0.991 98 Y CA -3.171 54.221 58.100 -1.181 0.000 1.121 98 Y CB 0.926 38.605 38.460 -1.301 0.000 1.159 98 Y HN 0.047 nan 8.280 nan 0.000 0.651 99 P HA -0.127 nan 4.420 nan 0.000 0.225 99 P C 1.381 178.703 177.300 0.038 0.000 1.148 99 P CA 1.115 64.168 63.100 -0.079 0.000 0.779 99 P CB 0.571 32.226 31.700 -0.075 0.000 0.780 100 R N -1.291 119.313 120.500 0.172 0.000 2.193 100 R HA 0.093 4.434 4.340 0.001 0.000 0.213 100 R C 0.862 177.231 176.300 0.115 0.000 1.055 100 R CA 0.162 56.275 56.100 0.022 0.000 0.995 100 R CB -0.676 29.483 30.300 -0.234 0.000 0.893 100 R HN 0.202 nan 8.270 nan 0.000 0.459 101 F N 0.916 120.907 119.950 0.069 0.000 2.545 101 F HA 0.114 4.642 4.527 0.001 0.000 0.348 101 F C 1.151 176.932 175.800 -0.033 0.000 1.163 101 F CA -0.782 57.214 58.000 -0.007 0.000 1.331 101 F CB 0.174 39.126 39.000 -0.081 0.000 1.138 101 F HN -0.202 nan 8.300 nan 0.000 0.602 102 I N 4.924 125.573 120.570 0.132 0.000 2.388 102 I HA 0.221 4.392 4.170 0.001 0.000 0.281 102 I C -2.352 173.856 176.117 0.151 0.000 1.046 102 I CA -2.021 59.323 61.300 0.073 0.000 1.187 102 I CB 1.052 38.988 38.000 -0.106 0.000 1.351 102 I HN 0.228 nan 8.210 nan 0.000 0.472 103 P HA 0.210 nan 4.420 nan 0.000 0.271 103 P C -0.774 176.648 177.300 0.203 0.000 1.216 103 P CA -0.062 63.145 63.100 0.180 0.000 0.776 103 P CB 0.866 32.672 31.700 0.176 0.000 0.881 104 L N 3.363 124.706 121.223 0.200 0.000 2.313 104 L HA 0.481 4.822 4.340 0.001 0.000 0.283 104 L C 0.177 177.120 176.870 0.121 0.000 1.013 104 L CA -0.671 54.265 54.840 0.161 0.000 0.816 104 L CB 0.931 43.060 42.059 0.117 0.000 1.236 104 L HN 0.197 nan 8.230 nan 0.000 0.419 105 L N 2.080 123.369 121.223 0.111 0.000 2.303 105 L HA 0.707 5.047 4.340 0.001 0.000 0.266 105 L C 0.526 177.439 176.870 0.073 0.000 1.011 105 L CA -0.933 53.963 54.840 0.093 0.000 0.818 105 L CB 1.696 43.813 42.059 0.096 0.000 1.326 105 L HN 0.643 nan 8.230 nan 0.000 0.435 106 A N 1.034 123.890 122.820 0.060 0.000 2.565 106 A HA 0.343 4.663 4.320 0.001 0.000 0.237 106 A C 0.443 178.060 177.584 0.054 0.000 1.053 106 A CA 0.228 52.295 52.037 0.050 0.000 0.755 106 A CB -0.113 18.915 19.000 0.046 0.000 0.980 106 A HN 0.787 nan 8.150 nan 0.000 0.506 107 S N 0.666 116.397 115.700 0.052 0.000 2.718 107 S HA 0.439 4.909 4.470 0.001 0.000 0.292 107 S C 0.766 175.388 174.600 0.037 0.000 1.125 107 S CA 0.094 58.324 58.200 0.049 0.000 1.013 107 S CB 0.749 63.982 63.200 0.056 0.000 1.192 107 S HN 0.781 nan 8.310 nan 0.000 0.535 108 D N 0.092 120.511 120.400 0.031 0.000 2.310 108 D HA -0.157 4.484 4.640 0.001 0.000 0.212 108 D C 1.489 177.801 176.300 0.020 0.000 0.965 108 D CA 0.986 55.000 54.000 0.024 0.000 0.879 108 D CB -0.282 40.530 40.800 0.020 0.000 0.921 108 D HN 0.758 nan 8.370 nan 0.000 0.510 109 R N -0.934 119.579 120.500 0.021 0.000 2.435 109 R HA 0.231 4.571 4.340 0.001 0.000 0.221 109 R C -0.561 175.747 176.300 0.012 0.000 0.885 109 R CA -0.262 55.846 56.100 0.015 0.000 1.018 109 R CB 0.456 30.763 30.300 0.012 0.000 1.259 109 R HN -0.126 nan 8.270 nan 0.000 0.597 110 D N 1.170 121.583 120.400 0.021 0.000 2.619 110 D HA 0.377 5.017 4.640 0.001 0.000 0.241 110 D C -0.830 175.468 176.300 -0.004 0.000 1.087 110 D CA -0.581 53.422 54.000 0.006 0.000 0.851 110 D CB 2.250 43.074 40.800 0.040 0.000 1.474 110 D HN 0.015 nan 8.370 nan 0.000 0.478 111 R N 1.860 122.332 120.500 -0.047 0.000 2.486 111 R HA 0.330 4.670 4.340 0.001 0.000 0.286 111 R C -1.657 174.587 176.300 -0.094 0.000 0.999 111 R CA -1.605 54.472 56.100 -0.038 0.000 0.993 111 R CB 1.058 31.358 30.300 -0.000 0.000 1.084 111 R HN 0.084 nan 8.270 nan 0.000 0.487 112 P HA -0.242 nan 4.420 nan 0.000 0.216 112 P C 1.011 178.210 177.300 -0.169 0.000 1.153 112 P CA 1.455 64.497 63.100 -0.096 0.000 0.858 112 P CB -0.058 31.614 31.700 -0.048 0.000 0.789 113 H N -0.237 118.737 119.070 -0.160 0.000 2.462 113 H HA 0.027 4.584 4.556 0.001 0.000 0.292 113 H C 1.333 176.578 175.328 -0.139 0.000 1.049 113 H CA 1.158 57.093 56.048 -0.189 0.000 1.334 113 H CB -0.608 29.069 29.762 -0.142 0.000 1.404 113 H HN 0.208 nan 8.280 nan 0.000 0.544 114 E N 0.865 120.592 120.200 -0.789 0.000 2.106 114 E HA -0.059 4.291 4.350 0.001 0.000 0.192 114 E C 2.546 179.024 176.600 -0.204 0.000 0.984 114 E CA 1.038 57.151 56.400 -0.477 0.000 0.806 114 E CB 0.240 29.706 29.700 -0.390 0.000 0.750 114 E HN 0.238 nan 8.360 nan 0.000 0.458 115 V N 1.579 121.390 119.914 -0.172 0.000 2.307 115 V HA -0.265 3.856 4.120 0.001 0.000 0.245 115 V C 2.393 178.475 176.094 -0.020 0.000 1.045 115 V CA 1.862 64.125 62.300 -0.062 0.000 1.024 115 V CB -0.758 30.990 31.823 -0.125 0.000 0.651 115 V HN 0.321 nan 8.190 nan 0.000 0.449 116 A N 0.183 122.827 122.820 -0.293 0.000 1.940 116 A HA -0.178 4.142 4.320 0.001 0.000 0.219 116 A C 2.389 179.915 177.584 -0.096 0.000 1.176 116 A CA 2.139 53.836 52.037 -0.566 0.000 0.631 116 A CB -0.835 17.448 19.000 -1.194 0.000 0.814 116 A HN 0.619 nan 8.150 nan 0.000 0.446 117 A N -0.388 122.392 122.820 -0.067 0.000 2.076 117 A HA -0.160 4.161 4.320 0.001 0.000 0.220 117 A C 2.123 179.754 177.584 0.077 0.000 1.160 117 A CA 1.418 53.468 52.037 0.021 0.000 0.653 117 A CB -0.445 18.547 19.000 -0.014 0.000 0.801 117 A HN 0.590 nan 8.150 nan 0.000 0.455 118 R N -1.893 118.677 120.500 0.117 0.000 2.276 118 R HA 0.114 4.455 4.340 0.001 0.000 0.203 118 R C -0.505 175.823 176.300 0.046 0.000 1.017 118 R CA -0.023 56.115 56.100 0.064 0.000 1.010 118 R CB -0.066 30.246 30.300 0.021 0.000 0.900 118 R HN 0.462 nan 8.270 nan 0.000 0.469 119 F N 0.889 120.830 119.950 -0.015 0.000 2.370 119 F HA 0.188 4.716 4.527 0.001 0.000 0.324 119 F C 1.227 177.012 175.800 -0.025 0.000 1.116 119 F CA -0.525 57.457 58.000 -0.029 0.000 1.123 119 F CB 0.784 39.789 39.000 0.009 0.000 1.238 119 F HN -0.365 nan 8.300 nan 0.000 0.536 120 K N 1.370 121.827 120.400 0.094 0.000 2.708 120 K HA 0.278 4.599 4.320 0.001 0.000 0.219 120 K C -1.005 175.566 176.600 -0.049 0.000 1.068 120 K CA -0.066 56.228 56.287 0.012 0.000 1.212 120 K CB 0.020 32.505 32.500 -0.025 0.000 0.978 120 K HN 0.418 nan 8.250 nan 0.000 0.475 121 V N -2.626 117.248 119.914 -0.065 0.000 2.962 121 V HA 0.559 4.680 4.120 0.001 0.000 0.313 121 V C -0.771 175.322 176.094 -0.002 0.000 1.099 121 V CA -1.254 60.890 62.300 -0.260 0.000 0.971 121 V CB 1.831 32.986 31.823 -1.113 0.000 1.028 121 V HN -0.005 nan 8.190 nan 0.000 0.430 122 L N 3.644 124.966 121.223 0.165 0.000 2.325 122 L HA 0.881 5.222 4.340 0.001 0.000 0.278 122 L C 0.988 178.169 176.870 0.519 0.000 1.023 122 L CA 0.355 55.366 54.840 0.286 0.000 0.811 122 L CB 1.277 43.466 42.059 0.217 0.000 1.249 122 L HN 1.424 nan 8.230 nan 0.000 0.431 123 G N 2.353 111.396 108.800 0.405 0.000 2.584 123 G HA2 -0.069 3.892 3.960 0.001 0.000 0.229 123 G HA3 -0.069 3.892 3.960 0.001 0.000 0.229 123 G C -1.238 173.956 174.900 0.489 0.000 1.320 123 G CA -0.073 45.259 45.100 0.386 0.000 0.891 123 G HN 0.828 nan 8.290 nan 0.000 0.573 124 Q N -1.103 118.857 119.800 0.266 0.000 2.578 124 Q HA 0.633 4.973 4.340 0.001 0.000 0.284 124 Q C -3.270 172.691 176.000 -0.065 0.000 0.960 124 Q CA -1.437 54.460 55.803 0.157 0.000 0.809 124 Q CB 1.304 30.130 28.738 0.147 0.000 1.462 124 Q HN 0.705 nan 8.270 nan 0.000 0.392 125 P HA 0.476 nan 4.420 nan 0.000 0.281 125 P C -1.246 175.844 177.300 -0.350 0.000 1.249 125 P CA -0.103 62.929 63.100 -0.112 0.000 0.810 125 P CB 0.661 32.276 31.700 -0.141 0.000 1.008 126 W N -0.336 120.921 121.300 -0.072 0.000 2.915 126 W HA 0.435 5.095 4.660 0.000 0.000 0.337 126 W C -0.571 175.675 176.519 -0.455 0.000 1.102 126 W CA -0.226 56.898 57.345 -0.367 0.000 1.224 126 W CB 2.194 31.263 29.460 -0.652 0.000 1.416 126 W HN 0.093 nan 8.180 nan 0.000 0.503 127 T N 3.142 117.557 114.554 -0.232 0.000 2.840 127 T HA 0.559 4.909 4.350 0.001 0.000 0.287 127 T C -1.234 173.301 174.700 -0.276 0.000 0.991 127 T CA -0.528 61.489 62.100 -0.139 0.000 0.964 127 T CB 0.422 69.341 68.868 0.085 0.000 0.954 127 T HN 0.045 nan 8.240 nan 0.000 0.438 128 F N 1.580 121.517 119.950 -0.023 0.000 2.495 128 F HA 0.625 5.152 4.527 0.000 0.000 0.327 128 F C 0.004 175.793 175.800 -0.019 0.000 1.103 128 F CA -1.175 56.798 58.000 -0.044 0.000 0.949 128 F CB 1.492 40.428 39.000 -0.105 0.000 1.142 128 F HN 0.165 nan 8.300 nan 0.000 0.457 129 V N 4.107 124.124 119.914 0.172 0.000 2.398 129 V HA 0.467 4.588 4.120 0.001 0.000 0.286 129 V C -0.427 175.729 176.094 0.103 0.000 1.026 129 V CA -0.775 61.592 62.300 0.113 0.000 0.868 129 V CB 1.633 33.528 31.823 0.119 0.000 0.982 129 V HN 0.525 nan 8.190 nan 0.000 0.443 130 V N 5.043 125.009 119.914 0.087 0.000 2.417 130 V HA 0.379 4.500 4.120 0.001 0.000 0.291 130 V C -0.064 176.068 176.094 0.063 0.000 1.024 130 V CA -0.750 61.596 62.300 0.076 0.000 0.861 130 V CB 1.747 33.622 31.823 0.087 0.000 0.985 130 V HN 1.050 nan 8.190 nan 0.000 0.436 131 D N 4.912 125.341 120.400 0.047 0.000 2.440 131 D HA 0.184 4.824 4.640 0.001 0.000 0.269 131 D C 1.062 177.385 176.300 0.039 0.000 1.249 131 D CA -0.611 53.414 54.000 0.042 0.000 1.055 131 D CB 0.719 41.538 40.800 0.032 0.000 1.104 131 D HN 0.280 nan 8.370 nan 0.000 0.561 132 R N -0.912 119.609 120.500 0.034 0.000 2.241 132 R HA -0.083 4.258 4.340 0.001 0.000 0.224 132 R C 0.724 177.036 176.300 0.020 0.000 1.101 132 R CA 1.029 57.148 56.100 0.031 0.000 0.995 132 R CB -0.155 30.161 30.300 0.028 0.000 0.870 132 R HN 0.505 nan 8.270 nan 0.000 0.463 133 E N -0.887 119.321 120.200 0.014 0.000 2.476 133 E HA 0.138 4.489 4.350 0.001 0.000 0.196 133 E C 0.718 177.315 176.600 -0.004 0.000 1.029 133 E CA 0.406 56.807 56.400 0.002 0.000 0.896 133 E CB 1.013 30.712 29.700 -0.001 0.000 1.012 133 E HN 0.408 nan 8.360 nan 0.000 0.475 134 G N 1.050 109.853 108.800 0.005 0.000 2.136 134 G HA2 -0.267 3.693 3.960 0.001 0.000 0.242 134 G HA3 -0.267 3.693 3.960 0.001 0.000 0.242 134 G C -0.002 174.894 174.900 -0.007 0.000 0.989 134 G CA -0.096 45.004 45.100 -0.001 0.000 0.682 134 G HN 0.036 nan 8.290 nan 0.000 0.522 135 K N 0.350 120.750 120.400 -0.001 0.000 2.130 135 K HA 0.534 4.854 4.320 0.001 0.000 0.268 135 K C 0.387 176.994 176.600 0.013 0.000 0.983 135 K CA -0.708 55.575 56.287 -0.007 0.000 0.893 135 K CB 2.319 34.814 32.500 -0.008 0.000 1.066 135 K HN 0.061 nan 8.250 nan 0.000 0.450 136 V N 3.916 123.836 119.914 0.010 0.000 2.387 136 V HA -0.010 4.111 4.120 0.001 0.000 0.260 136 V C 1.282 177.395 176.094 0.032 0.000 1.054 136 V CA -0.094 62.236 62.300 0.051 0.000 0.967 136 V CB 0.457 32.328 31.823 0.081 0.000 1.036 136 V HN 0.643 nan 8.190 nan 0.000 0.481 137 V N 1.968 121.899 119.914 0.029 0.000 3.643 137 V HA 0.761 4.882 4.120 0.001 0.000 0.280 137 V C 0.596 176.674 176.094 -0.027 0.000 1.351 137 V CA 0.547 62.850 62.300 0.005 0.000 1.073 137 V CB 0.055 31.887 31.823 0.014 0.000 0.863 137 V HN 0.810 nan 8.190 nan 0.000 0.436 138 A N 0.529 123.320 122.820 -0.049 0.000 2.589 138 A HA 0.864 5.185 4.320 0.001 0.000 0.296 138 A C -1.592 175.826 177.584 -0.277 0.000 1.062 138 A CA -0.488 51.426 52.037 -0.204 0.000 0.686 138 A CB 1.875 20.753 19.000 -0.204 0.000 1.282 138 A HN 0.253 nan 8.150 nan 0.000 0.404 139 L N 0.646 121.568 121.223 -0.502 0.000 2.371 139 L HA 0.863 5.203 4.340 0.001 0.000 0.262 139 L C -1.210 175.221 176.870 -0.733 0.000 1.006 139 L CA -0.123 54.449 54.840 -0.446 0.000 0.818 139 L CB 1.861 43.803 42.059 -0.194 0.000 1.354 139 L HN 0.621 nan 8.230 nan 0.000 0.415 140 F N 0.498 120.431 119.950 -0.029 0.000 2.561 140 F HA 0.768 5.295 4.527 0.001 0.000 0.313 140 F C 0.093 175.777 175.800 -0.194 0.000 1.126 140 F CA -0.903 57.058 58.000 -0.065 0.000 0.918 140 F CB 1.947 40.896 39.000 -0.085 0.000 1.199 140 F HN 0.464 nan 8.300 nan 0.000 0.444 141 A N 2.295 125.000 122.820 -0.191 0.000 2.301 141 A HA 0.758 5.079 4.320 0.001 0.000 0.298 141 A C 0.650 178.021 177.584 -0.356 0.000 1.185 141 A CA 0.265 51.902 52.037 -0.667 0.000 0.830 141 A CB 0.069 18.610 19.000 -0.765 0.000 1.112 141 A HN 1.624 nan 8.150 nan 0.000 0.508 142 G N 1.502 110.069 108.800 -0.389 0.000 2.547 142 G HA2 -0.250 3.711 3.960 0.001 0.000 0.271 142 G HA3 -0.250 3.711 3.960 0.001 0.000 0.271 142 G C 0.377 175.183 174.900 -0.155 0.000 1.209 142 G CA 0.446 45.408 45.100 -0.229 0.000 0.959 142 G HN 1.297 nan 8.290 nan 0.000 0.563 143 R N 0.920 121.348 120.500 -0.121 0.000 2.401 143 R HA 0.545 4.885 4.340 0.001 0.000 0.299 143 R C 0.599 176.820 176.300 -0.130 0.000 1.064 143 R CA 0.379 56.413 56.100 -0.110 0.000 1.000 143 R CB 0.065 30.311 30.300 -0.090 0.000 0.973 143 R HN 1.319 nan 8.270 nan 0.000 0.438 144 A N 3.711 126.407 122.820 -0.208 0.000 2.328 144 A HA 0.438 4.759 4.320 0.001 0.000 0.284 144 A C 0.346 177.723 177.584 -0.345 0.000 1.160 144 A CA -0.208 51.548 52.037 -0.467 0.000 0.818 144 A CB 1.034 19.543 19.000 -0.819 0.000 1.087 144 A HN 0.920 nan 8.150 nan 0.000 0.504 145 G N 0.654 109.270 108.800 -0.307 0.000 2.491 145 G HA2 0.276 4.236 3.960 0.001 0.000 0.242 145 G HA3 0.276 4.236 3.960 0.001 0.000 0.242 145 G C 0.850 175.635 174.900 -0.192 0.000 1.266 145 G CA -0.194 44.799 45.100 -0.179 0.000 0.844 145 G HN 0.968 nan 8.290 nan 0.000 0.571 146 R N 0.329 120.763 120.500 -0.111 0.000 2.081 146 R HA -0.082 4.258 4.340 0.001 0.000 0.235 146 R C 2.054 178.314 176.300 -0.065 0.000 1.131 146 R CA 1.469 57.520 56.100 -0.082 0.000 0.960 146 R CB -0.045 30.227 30.300 -0.046 0.000 0.856 146 R HN 0.594 nan 8.270 nan 0.000 0.436 147 E N 0.362 120.534 120.200 -0.047 0.000 2.106 147 E HA -0.131 4.219 4.350 0.001 0.000 0.192 147 E C 1.876 178.469 176.600 -0.011 0.000 0.984 147 E CA 1.141 57.530 56.400 -0.019 0.000 0.806 147 E CB -0.252 29.445 29.700 -0.005 0.000 0.750 147 E HN 0.449 nan 8.360 nan 0.000 0.458 148 A N 1.427 124.224 122.820 -0.040 0.000 1.883 148 A HA -0.184 4.136 4.320 0.001 0.000 0.217 148 A C 2.264 179.849 177.584 0.003 0.000 1.186 148 A CA 1.511 53.551 52.037 0.005 0.000 0.624 148 A CB -0.669 18.309 19.000 -0.037 0.000 0.822 148 A HN 0.256 nan 8.150 nan 0.000 0.444 149 L N -0.383 120.715 121.223 -0.207 0.000 2.056 149 L HA -0.051 4.289 4.340 0.001 0.000 0.207 149 L C 2.279 179.173 176.870 0.040 0.000 1.078 149 L CA 1.574 56.329 54.840 -0.142 0.000 0.749 149 L CB -0.487 41.436 42.059 -0.227 0.000 0.901 149 L HN 0.400 nan 8.230 nan 0.000 0.433 150 L N -0.678 120.559 121.223 0.024 0.000 2.046 150 L HA -0.211 4.129 4.340 0.001 0.000 0.208 150 L C 2.248 179.156 176.870 0.064 0.000 1.077 150 L CA 1.597 56.467 54.840 0.050 0.000 0.747 150 L CB -0.618 41.459 42.059 0.030 0.000 0.896 150 L HN 0.338 nan 8.230 nan 0.000 0.432 151 D N -0.160 120.280 120.400 0.066 0.000 2.117 151 D HA -0.165 4.475 4.640 0.001 0.000 0.197 151 D C 2.173 178.531 176.300 0.097 0.000 0.987 151 D CA 1.273 55.318 54.000 0.075 0.000 0.829 151 D CB 0.147 40.991 40.800 0.074 0.000 0.961 151 D HN 0.252 nan 8.370 nan 0.000 0.460 152 A N 0.035 122.944 122.820 0.147 0.000 1.902 152 A HA -0.123 4.198 4.320 0.001 0.000 0.217 152 A C 2.356 180.009 177.584 0.115 0.000 1.181 152 A CA 1.108 53.239 52.037 0.157 0.000 0.623 152 A CB -0.854 18.311 19.000 0.275 0.000 0.818 152 A HN 0.354 nan 8.150 nan 0.000 0.443 153 L N -1.167 120.123 121.223 0.112 0.000 2.046 153 L HA -0.169 4.172 4.340 0.001 0.000 0.208 153 L C 2.552 179.465 176.870 0.072 0.000 1.077 153 L CA 1.151 56.045 54.840 0.090 0.000 0.747 153 L CB -0.533 41.584 42.059 0.097 0.000 0.896 153 L HN 0.477 nan 8.230 nan 0.000 0.432 154 L N -0.007 121.256 121.223 0.066 0.000 1.989 154 L HA -0.223 4.117 4.340 0.001 0.000 0.211 154 L C 2.306 179.205 176.870 0.048 0.000 1.071 154 L CA 1.834 56.706 54.840 0.052 0.000 0.749 154 L CB -0.414 41.673 42.059 0.047 0.000 0.890 154 L HN 0.108 nan 8.230 nan 0.000 0.431 155 L N -0.550 120.704 121.223 0.052 0.000 2.201 155 L HA -0.102 4.238 4.340 0.001 0.000 0.212 155 L C 2.390 179.285 176.870 0.041 0.000 1.105 155 L CA 0.880 55.746 54.840 0.043 0.000 0.775 155 L CB -0.851 41.234 42.059 0.044 0.000 0.913 155 L HN 0.380 nan 8.230 nan 0.000 0.440 156 A N -0.269 122.580 122.820 0.049 0.000 2.235 156 A HA 0.286 4.607 4.320 0.001 0.000 0.208 156 A C 1.708 179.319 177.584 0.044 0.000 1.172 156 A CA 0.773 52.838 52.037 0.047 0.000 0.786 156 A CB -0.457 18.576 19.000 0.056 0.000 0.804 156 A HN 0.530 nan 8.150 nan 0.000 0.479 157 G N -2.148 106.677 108.800 0.042 0.000 2.141 157 G HA2 0.131 4.092 3.960 0.001 0.000 0.231 157 G HA3 0.131 4.092 3.960 0.001 0.000 0.231 157 G C 0.368 175.294 174.900 0.043 0.000 0.984 157 G CA 0.155 45.278 45.100 0.039 0.000 0.660 157 G HN 1.548 nan 8.290 nan 0.000 0.525 158 A N 0.023 122.874 122.820 0.051 0.000 2.462 158 A HA 0.504 4.824 4.320 0.001 0.000 0.243 158 A C 0.393 178.005 177.584 0.046 0.000 1.076 158 A CA 0.657 52.727 52.037 0.055 0.000 0.773 158 A CB 0.389 19.430 19.000 0.068 0.000 1.010 158 A HN 0.491 nan 8.150 nan 0.000 0.493 159 D N 2.327 122.754 120.400 0.044 0.000 2.453 159 D HA 0.434 5.075 4.640 0.001 0.000 0.223 159 D C -0.131 176.190 176.300 0.034 0.000 1.183 159 D CA 0.293 54.314 54.000 0.035 0.000 0.933 159 D CB -0.350 40.469 40.800 0.032 0.000 1.038 159 D HN 0.402 nan 8.370 nan 0.000 0.513 160 L N 0.000 121.242 121.223 0.032 0.000 2.949 160 L HA 0.000 4.340 4.340 0.001 0.000 0.249 160 L CA 0.000 54.858 54.840 0.029 0.000 0.813 160 L CB 0.000 42.080 42.059 0.034 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502