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 3byw_1_G DATA FIRST_RESID 39 DATA SEQUENCE QSSVSWPQNG SLNSVSAPLX SYTPISFDAK IPVASVDKLR KDQDLILGTL DATA SEQUENCE PANSEDAGAR GLFVRANDDG LQITSHGELV LDLSKRELAQ LPADATIAIS DATA SEQUENCE ATEDETTAGI EGDDSTTETV ERDVRPIIXG IYTELESNAA ADLLNAGLNA DATA SEQUENCE HVEINSRFT 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 39 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 39 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 40 S N 0.745 116.408 115.700 -0.062 0.000 2.616 40 S HA 0.693 5.163 4.470 0.000 0.000 0.277 40 S C -0.272 174.316 174.600 -0.021 0.000 1.234 40 S CA -0.137 58.043 58.200 -0.033 0.000 1.028 40 S CB 1.700 64.882 63.200 -0.031 0.000 0.988 40 S HN 0.334 nan 8.310 nan 0.000 0.522 41 S N 0.003 115.705 115.700 0.003 0.000 2.543 41 S HA 0.606 5.076 4.470 0.000 0.000 0.271 41 S C -1.165 173.456 174.600 0.035 0.000 1.148 41 S CA -0.841 57.369 58.200 0.017 0.000 0.914 41 S CB 0.800 64.010 63.200 0.016 0.000 1.096 41 S HN 0.457 nan 8.310 nan 0.000 0.471 42 V N 2.341 122.284 119.914 0.049 0.000 2.435 42 V HA 0.727 4.847 4.120 0.000 0.000 0.290 42 V C 0.080 176.229 176.094 0.092 0.000 1.030 42 V CA -0.406 61.937 62.300 0.071 0.000 0.881 42 V CB 1.648 33.514 31.823 0.073 0.000 0.983 42 V HN 1.001 nan 8.190 nan 0.000 0.445 43 S N 2.970 118.737 115.700 0.111 0.000 2.568 43 S HA 0.782 5.253 4.470 0.000 0.000 0.302 43 S C -1.361 173.380 174.600 0.235 0.000 1.082 43 S CA -0.590 57.693 58.200 0.139 0.000 1.009 43 S CB 1.873 65.121 63.200 0.080 0.000 1.069 43 S HN 0.791 nan 8.310 nan 0.000 0.500 44 W N 2.335 123.641 121.300 0.010 0.000 3.363 44 W HA 0.555 5.215 4.660 0.000 0.000 0.306 44 W C -2.888 173.636 176.519 0.008 0.000 1.253 44 W CA -1.424 55.927 57.345 0.010 0.000 1.195 44 W CB 0.112 29.578 29.460 0.011 0.000 1.366 44 W HN 0.478 nan 8.180 nan 0.000 0.551 45 P HA 0.189 nan 4.420 nan 0.000 0.270 45 P C -1.277 175.722 177.300 -0.500 0.000 1.223 45 P CA -0.035 62.209 63.100 -1.426 0.000 0.785 45 P CB 0.659 31.682 31.700 -1.129 0.000 0.923 46 Q N 1.190 120.799 119.800 -0.319 0.000 2.309 46 Q HA 0.203 4.543 4.340 0.000 0.000 0.264 46 Q C 0.082 176.025 176.000 -0.096 0.000 1.008 46 Q CA -0.709 55.035 55.803 -0.097 0.000 0.853 46 Q CB 1.226 29.982 28.738 0.030 0.000 1.314 46 Q HN 0.576 nan 8.270 nan 0.000 0.448 47 N N 0.493 119.154 118.700 -0.065 0.000 2.702 47 N HA -0.295 4.445 4.740 0.000 0.000 0.255 47 N C 0.330 175.797 175.510 -0.072 0.000 0.983 47 N CA 0.374 53.392 53.050 -0.053 0.000 0.768 47 N CB -1.608 36.864 38.487 -0.025 0.000 0.918 47 N HN 1.091 nan 8.380 nan 0.000 0.540 48 G N -1.418 107.316 108.800 -0.109 0.000 2.225 48 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 48 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 48 G C -0.079 174.757 174.900 -0.107 0.000 1.024 48 G CA 0.802 45.835 45.100 -0.112 0.000 0.784 48 G HN 1.182 nan 8.290 nan 0.000 0.507 49 S N -1.571 114.053 115.700 -0.126 0.000 2.568 49 S HA 0.711 5.181 4.470 0.000 0.000 0.302 49 S C 0.710 175.219 174.600 -0.151 0.000 1.082 49 S CA -0.831 57.315 58.200 -0.090 0.000 1.009 49 S CB 1.444 64.623 63.200 -0.035 0.000 1.069 49 S HN 0.372 nan 8.310 nan 0.000 0.500 50 L N 3.045 124.228 121.223 -0.065 0.000 2.607 50 L HA 0.438 4.778 4.340 0.000 0.000 0.228 50 L C 0.211 177.224 176.870 0.237 0.000 1.123 50 L CA 0.216 55.060 54.840 0.006 0.000 0.890 50 L CB -1.259 40.827 42.059 0.045 0.000 1.103 50 L HN 0.594 nan 8.230 nan 0.000 0.468 51 N N -0.100 118.702 118.700 0.170 0.000 2.293 51 N HA -0.087 4.653 4.740 0.000 0.000 0.253 51 N C 0.379 176.105 175.510 0.361 0.000 1.248 51 N CA 0.418 53.590 53.050 0.204 0.000 0.845 51 N CB 0.279 38.843 38.487 0.128 0.000 1.073 51 N HN 0.052 nan 8.380 nan 0.000 0.464 52 S N 0.321 116.157 115.700 0.227 0.000 2.563 52 S HA 0.218 4.688 4.470 0.000 0.000 0.284 52 S C 0.200 174.883 174.600 0.138 0.000 1.331 52 S CA -0.609 57.670 58.200 0.131 0.000 1.047 52 S CB 0.284 63.504 63.200 0.034 0.000 0.859 52 S HN 0.405 nan 8.310 nan 0.000 0.514 53 V N 0.394 120.357 119.914 0.081 0.000 2.638 53 V HA 0.708 4.828 4.120 0.000 0.000 0.306 53 V C -0.167 175.942 176.094 0.025 0.000 1.052 53 V CA -0.953 61.405 62.300 0.096 0.000 0.885 53 V CB 1.688 33.629 31.823 0.196 0.000 0.999 53 V HN 0.750 nan 8.190 nan 0.000 0.424 54 S N 3.297 119.017 115.700 0.033 0.000 2.580 54 S HA 0.767 5.237 4.470 0.000 0.000 0.274 54 S C 0.405 175.027 174.600 0.037 0.000 1.329 54 S CA 0.036 58.249 58.200 0.022 0.000 1.036 54 S CB 1.484 64.700 63.200 0.027 0.000 0.919 54 S HN 1.896 nan 8.310 nan 0.000 0.515 55 A N 2.538 125.377 122.820 0.032 0.000 3.317 55 A HA 0.484 4.804 4.320 0.000 0.000 0.307 55 A C -2.087 175.530 177.584 0.055 0.000 1.003 55 A CA -1.185 50.880 52.037 0.047 0.000 0.882 55 A CB -0.481 18.546 19.000 0.045 0.000 1.136 55 A HN 0.667 nan 8.150 nan 0.000 0.488 56 P HA 0.354 nan 4.420 nan 0.000 0.269 56 P C -0.036 177.325 177.300 0.101 0.000 1.215 56 P CA -0.316 62.832 63.100 0.079 0.000 0.780 56 P CB 0.812 32.559 31.700 0.080 0.000 0.898 60 Y N -1.800 118.523 120.300 0.039 0.000 2.641 60 Y HA 0.758 5.308 4.550 0.000 0.000 0.333 60 Y C -0.454 175.467 175.900 0.036 0.000 1.174 60 Y CA -0.698 57.423 58.100 0.035 0.000 1.057 60 Y CB 0.984 39.489 38.460 0.075 0.000 1.322 60 Y HN 0.846 nan 8.280 nan 0.000 0.457 61 T N 4.098 118.799 114.554 0.245 0.000 2.743 61 T HA 0.554 4.904 4.350 0.000 0.000 0.293 61 T C -2.355 172.496 174.700 0.251 0.000 0.945 61 T CA -1.647 60.566 62.100 0.188 0.000 1.030 61 T CB 0.442 69.348 68.868 0.063 0.000 0.912 61 T HN 0.611 nan 8.240 nan 0.000 0.483 62 P HA 0.356 nan 4.420 nan 0.000 0.278 62 P C 1.275 178.629 177.300 0.091 0.000 1.266 62 P CA -0.644 62.571 63.100 0.192 0.000 0.807 62 P CB 1.004 32.843 31.700 0.231 0.000 1.094 63 I N -0.608 119.983 120.570 0.035 0.000 2.163 63 I HA -0.189 3.981 4.170 0.000 0.000 0.243 63 I C 1.342 177.474 176.117 0.025 0.000 1.085 63 I CA 1.874 63.184 61.300 0.016 0.000 1.347 63 I CB -0.478 37.513 38.000 -0.016 0.000 1.044 63 I HN 0.491 nan 8.210 nan 0.000 0.408 64 S N -1.045 114.668 115.700 0.022 0.000 2.565 64 S HA 0.545 5.015 4.470 0.000 0.000 0.269 64 S C -1.102 173.545 174.600 0.078 0.000 1.153 64 S CA -0.873 57.352 58.200 0.042 0.000 0.835 64 S CB 2.197 65.398 63.200 0.001 0.000 1.122 64 S HN 0.106 nan 8.310 nan 0.000 0.462 65 F N 2.267 122.194 119.950 -0.038 0.000 2.551 65 F HA 0.718 5.245 4.527 0.000 0.000 0.316 65 F C -1.462 174.330 175.800 -0.012 0.000 1.089 65 F CA -0.354 57.624 58.000 -0.038 0.000 0.915 65 F CB 1.690 40.677 39.000 -0.023 0.000 1.186 65 F HN 0.894 nan 8.300 nan 0.000 0.456 66 D N 4.404 124.349 120.400 -0.758 0.000 2.859 66 D HA 0.600 5.241 4.640 0.000 0.000 0.223 66 D C -2.027 173.872 176.300 -0.669 0.000 1.218 66 D CA -0.618 53.100 54.000 -0.470 0.000 0.850 66 D CB 1.954 42.663 40.800 -0.151 0.000 1.656 66 D HN 0.822 nan 8.370 nan 0.000 0.484 67 A N 1.618 124.245 122.820 -0.322 0.000 2.475 67 A HA 0.638 4.958 4.320 0.000 0.000 0.301 67 A C -1.074 176.482 177.584 -0.046 0.000 1.059 67 A CA -0.913 51.018 52.037 -0.177 0.000 0.710 67 A CB 1.971 20.976 19.000 0.007 0.000 1.288 67 A HN 0.355 nan 8.150 nan 0.000 0.408 68 K N 1.754 122.135 120.400 -0.030 0.000 2.358 68 K HA 0.588 4.909 4.320 0.000 0.000 0.260 68 K C -1.367 175.241 176.600 0.014 0.000 0.956 68 K CA -0.051 56.233 56.287 -0.005 0.000 0.834 68 K CB 1.411 33.901 32.500 -0.017 0.000 1.102 68 K HN 0.625 nan 8.250 nan 0.000 0.431 69 I N 4.737 125.324 120.570 0.028 0.000 2.448 69 I HA 0.213 4.384 4.170 0.000 0.000 0.281 69 I C -2.368 173.766 176.117 0.028 0.000 1.027 69 I CA -2.446 58.875 61.300 0.035 0.000 1.111 69 I CB 1.940 39.973 38.000 0.054 0.000 1.236 69 I HN 0.113 nan 8.210 nan 0.000 0.452 70 P HA -0.015 nan 4.420 nan 0.000 0.260 70 P C 1.188 178.502 177.300 0.022 0.000 1.185 70 P CA 0.095 63.206 63.100 0.019 0.000 0.763 70 P CB 0.734 32.443 31.700 0.015 0.000 0.776 71 V N 3.732 123.658 119.914 0.021 0.000 2.660 71 V HA -0.316 3.804 4.120 0.000 0.000 0.257 71 V C 2.298 178.404 176.094 0.020 0.000 1.088 71 V CA 2.418 64.731 62.300 0.022 0.000 1.106 71 V CB -1.467 30.368 31.823 0.019 0.000 0.686 71 V HN 0.647 nan 8.190 nan 0.000 0.481 72 A N -0.062 122.768 122.820 0.018 0.000 1.978 72 A HA -0.239 4.081 4.320 0.000 0.000 0.220 72 A C 2.455 180.051 177.584 0.019 0.000 1.170 72 A CA 2.112 54.159 52.037 0.016 0.000 0.636 72 A CB -0.633 18.375 19.000 0.014 0.000 0.810 72 A HN 0.558 nan 8.150 nan 0.000 0.448 73 S N -0.204 115.510 115.700 0.023 0.000 2.380 73 S HA -0.197 4.273 4.470 0.000 0.000 0.229 73 S C 1.810 176.426 174.600 0.028 0.000 1.043 73 S CA 1.572 59.789 58.200 0.028 0.000 1.038 73 S CB -0.708 62.512 63.200 0.035 0.000 0.872 73 S HN 0.413 nan 8.310 nan 0.000 0.456 74 V N 2.360 122.290 119.914 0.027 0.000 2.453 74 V HA -0.236 3.884 4.120 0.000 0.000 0.252 74 V C 1.513 177.620 176.094 0.021 0.000 1.068 74 V CA 2.124 64.440 62.300 0.026 0.000 1.070 74 V CB -0.944 30.893 31.823 0.024 0.000 0.664 74 V HN 0.492 nan 8.190 nan 0.000 0.461 75 D N -0.682 119.729 120.400 0.019 0.000 2.355 75 D HA -0.016 4.624 4.640 0.000 0.000 0.218 75 D C 1.524 177.834 176.300 0.017 0.000 1.004 75 D CA 0.334 54.343 54.000 0.016 0.000 0.880 75 D CB -0.005 40.803 40.800 0.014 0.000 0.911 75 D HN 0.328 nan 8.370 nan 0.000 0.528 76 K N 0.368 120.780 120.400 0.020 0.000 2.440 76 K HA 0.154 4.474 4.320 0.000 0.000 0.206 76 K C -0.059 176.555 176.600 0.023 0.000 1.025 76 K CA -0.449 55.850 56.287 0.020 0.000 1.135 76 K CB 0.721 33.233 32.500 0.020 0.000 0.856 76 K HN 0.106 nan 8.250 nan 0.000 0.502 77 L N 1.709 122.946 121.223 0.024 0.000 2.439 77 L HA 0.145 4.485 4.340 0.000 0.000 0.269 77 L C 0.843 177.726 176.870 0.021 0.000 1.179 77 L CA 0.056 54.912 54.840 0.026 0.000 0.828 77 L CB 0.239 42.313 42.059 0.025 0.000 1.106 77 L HN 0.033 nan 8.230 nan 0.000 0.467 78 R N 1.713 122.226 120.500 0.022 0.000 2.784 78 R HA 0.035 4.375 4.340 0.000 0.000 0.266 78 R C 0.179 176.487 176.300 0.014 0.000 1.044 78 R CA -0.275 55.835 56.100 0.018 0.000 1.151 78 R CB 0.251 30.563 30.300 0.020 0.000 1.037 78 R HN 0.420 nan 8.270 nan 0.000 0.478 79 K N 2.256 122.663 120.400 0.011 0.000 2.437 79 K HA -0.194 4.126 4.320 0.000 0.000 0.277 79 K C -0.633 175.971 176.600 0.006 0.000 1.073 79 K CA 0.600 56.892 56.287 0.008 0.000 1.105 79 K CB 0.131 32.635 32.500 0.006 0.000 0.881 79 K HN 0.530 nan 8.250 nan 0.000 0.475 80 D N 2.414 122.817 120.400 0.005 0.000 2.945 80 D HA -0.170 4.470 4.640 0.000 0.000 0.225 80 D C -0.797 175.504 176.300 0.001 0.000 1.158 80 D CA 1.110 55.111 54.000 0.002 0.000 0.805 80 D CB -0.475 40.324 40.800 -0.001 0.000 1.098 80 D HN 0.607 nan 8.370 nan 0.000 0.426 81 Q N 0.103 119.906 119.800 0.006 0.000 2.312 81 Q HA 0.340 4.681 4.340 0.000 0.000 0.263 81 Q C 0.985 176.992 176.000 0.012 0.000 0.995 81 Q CA -0.401 55.407 55.803 0.008 0.000 0.853 81 Q CB 1.879 30.626 28.738 0.015 0.000 1.300 81 Q HN 0.146 nan 8.270 nan 0.000 0.448 82 D N 0.727 121.133 120.400 0.010 0.000 2.407 82 D HA 0.021 4.661 4.640 0.000 0.000 0.208 82 D C 0.184 176.505 176.300 0.033 0.000 1.083 82 D CA -0.237 53.773 54.000 0.016 0.000 0.844 82 D CB 0.253 41.055 40.800 0.004 0.000 0.967 82 D HN 0.237 nan 8.370 nan 0.000 0.506 83 L N 1.834 123.083 121.223 0.043 0.000 2.385 83 L HA 0.178 4.518 4.340 0.000 0.000 0.281 83 L C 0.998 177.921 176.870 0.089 0.000 1.106 83 L CA -0.141 54.746 54.840 0.080 0.000 0.856 83 L CB 0.227 42.343 42.059 0.096 0.000 1.186 83 L HN -0.062 nan 8.230 nan 0.000 0.453 84 I N 4.532 125.159 120.570 0.094 0.000 2.339 84 I HA 0.006 4.176 4.170 0.000 0.000 0.245 84 I C 0.474 176.654 176.117 0.106 0.000 1.096 84 I CA 0.805 62.158 61.300 0.087 0.000 1.408 84 I CB -0.307 37.740 38.000 0.079 0.000 1.092 84 I HN 0.480 nan 8.210 nan 0.000 0.423 85 L N 0.075 121.375 121.223 0.129 0.000 2.526 85 L HA 0.669 5.009 4.340 0.000 0.000 0.263 85 L C -0.962 175.997 176.870 0.147 0.000 0.943 85 L CA -0.361 54.559 54.840 0.133 0.000 0.859 85 L CB 2.129 44.265 42.059 0.129 0.000 1.313 85 L HN 0.053 nan 8.230 nan 0.000 0.406 86 G N 0.153 109.055 108.800 0.171 0.000 2.563 86 G HA2 0.460 4.420 3.960 0.000 0.000 0.302 86 G HA3 0.460 4.420 3.960 0.000 0.000 0.302 86 G C 0.241 175.176 174.900 0.059 0.000 1.301 86 G CA 0.220 45.395 45.100 0.125 0.000 0.965 86 G HN 0.629 nan 8.290 nan 0.000 0.480 87 T N -1.311 113.096 114.554 -0.246 0.000 3.069 87 T HA 0.417 4.767 4.350 0.000 0.000 0.252 87 T C 0.541 175.303 174.700 0.105 0.000 1.053 87 T CA 0.169 62.186 62.100 -0.138 0.000 0.964 87 T CB -0.242 68.399 68.868 -0.378 0.000 1.005 87 T HN 0.233 nan 8.240 nan 0.000 0.532 88 L N 0.880 122.204 121.223 0.168 0.000 2.434 88 L HA 0.562 4.902 4.340 0.000 0.000 0.260 88 L C -2.840 173.931 176.870 -0.167 0.000 0.983 88 L CA -2.847 52.054 54.840 0.102 0.000 0.820 88 L CB 2.545 44.659 42.059 0.093 0.000 1.361 88 L HN -0.191 nan 8.230 nan 0.000 0.410 89 P HA 0.100 nan 4.420 nan 0.000 0.271 89 P C 0.173 177.321 177.300 -0.253 0.000 1.218 89 P CA -0.190 62.523 63.100 -0.645 0.000 0.780 89 P CB 0.952 32.345 31.700 -0.511 0.000 0.901 90 A N 2.865 125.562 122.820 -0.205 0.000 1.917 90 A HA -0.196 4.124 4.320 0.000 0.000 0.219 90 A C 1.190 178.691 177.584 -0.138 0.000 1.182 90 A CA 1.806 53.756 52.037 -0.145 0.000 0.633 90 A CB -0.911 18.017 19.000 -0.121 0.000 0.819 90 A HN 0.545 nan 8.150 nan 0.000 0.448 91 N N 0.031 118.660 118.700 -0.118 0.000 2.610 91 N HA 0.190 4.930 4.740 0.000 0.000 0.309 91 N C -0.639 174.823 175.510 -0.079 0.000 1.536 91 N CA 0.354 53.347 53.050 -0.096 0.000 0.954 91 N CB 0.560 38.998 38.487 -0.082 0.000 1.310 91 N HN 0.473 nan 8.380 nan 0.000 0.502 92 S N -1.008 114.644 115.700 -0.079 0.000 2.617 92 S HA 0.290 4.760 4.470 0.000 0.000 0.269 92 S C 1.196 175.769 174.600 -0.046 0.000 1.292 92 S CA -0.667 57.498 58.200 -0.059 0.000 1.010 92 S CB 1.821 64.986 63.200 -0.059 0.000 0.944 92 S HN 0.236 nan 8.310 nan 0.000 0.536 93 E N 1.775 121.953 120.200 -0.037 0.000 2.831 93 E HA -0.311 4.039 4.350 0.000 0.000 0.227 93 E C -0.530 176.047 176.600 -0.039 0.000 0.895 93 E CA 2.658 59.038 56.400 -0.033 0.000 1.313 93 E CB -0.765 28.919 29.700 -0.027 0.000 1.338 93 E HN 0.938 nan 8.360 nan 0.000 0.485 94 D N -0.800 119.576 120.400 -0.039 0.000 2.552 94 D HA 0.478 5.118 4.640 0.000 0.000 0.285 94 D C 0.144 176.424 176.300 -0.034 0.000 1.206 94 D CA 0.518 54.489 54.000 -0.048 0.000 0.826 94 D CB 1.098 41.867 40.800 -0.053 0.000 1.179 94 D HN 0.321 nan 8.370 nan 0.000 0.508 95 A N 1.140 123.946 122.820 -0.024 0.000 1.873 95 A HA -0.102 4.219 4.320 0.000 0.000 0.218 95 A C 2.286 179.953 177.584 0.138 0.000 1.193 95 A CA 2.064 54.148 52.037 0.077 0.000 0.629 95 A CB -1.060 17.958 19.000 0.030 0.000 0.826 95 A HN 0.502 nan 8.150 nan 0.000 0.447 96 G N -0.881 107.865 108.800 -0.091 0.000 2.442 96 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 96 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 96 G C 1.593 176.531 174.900 0.064 0.000 1.141 96 G CA 1.490 46.516 45.100 -0.124 0.000 0.763 96 G HN 0.963 nan 8.290 nan 0.000 0.554 97 A N -0.009 122.801 122.820 -0.016 0.000 2.169 97 A HA 0.229 4.549 4.320 0.000 0.000 0.212 97 A C 2.386 179.818 177.584 -0.252 0.000 1.153 97 A CA 0.898 52.881 52.037 -0.089 0.000 0.756 97 A CB -0.018 18.922 19.000 -0.100 0.000 0.813 97 A HN 0.406 nan 8.150 nan 0.000 0.471 98 R N -0.706 119.686 120.500 -0.179 0.000 2.164 98 R HA 0.198 4.538 4.340 0.000 0.000 0.198 98 R C 1.310 177.525 176.300 -0.142 0.000 1.028 98 R CA 0.595 56.494 56.100 -0.334 0.000 1.083 98 R CB -0.234 29.973 30.300 -0.156 0.000 1.026 98 R HN 0.327 nan 8.270 nan 0.000 0.514 99 G N 1.518 110.294 108.800 -0.040 0.000 2.537 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 99 G C -1.111 173.423 174.900 -0.609 0.000 1.310 99 G CA -0.679 44.209 45.100 -0.353 0.000 1.027 99 G HN 0.046 nan 8.290 nan 0.000 0.505 100 L N -0.521 120.164 121.223 -0.896 0.000 2.307 100 L HA 0.761 5.101 4.340 0.000 0.000 0.284 100 L C -1.497 174.744 176.870 -1.050 0.000 1.023 100 L CA -0.801 53.598 54.840 -0.735 0.000 0.810 100 L CB 0.977 42.652 42.059 -0.640 0.000 1.231 100 L HN 0.349 nan 8.230 nan 0.000 0.423 101 F N 3.999 123.908 119.950 -0.069 0.000 2.561 101 F HA 0.480 5.007 4.527 0.000 0.000 0.313 101 F C -0.494 175.303 175.800 -0.006 0.000 1.126 101 F CA -0.872 57.110 58.000 -0.029 0.000 0.918 101 F CB 1.979 40.965 39.000 -0.024 0.000 1.199 101 F HN -0.014 nan 8.300 nan 0.000 0.444 102 V N 4.040 124.056 119.914 0.171 0.000 2.328 102 V HA 0.571 4.691 4.120 0.000 0.000 0.278 102 V C -0.178 175.990 176.094 0.124 0.000 1.021 102 V CA -0.751 61.624 62.300 0.126 0.000 0.838 102 V CB 1.112 32.997 31.823 0.103 0.000 0.999 102 V HN 0.705 nan 8.190 nan 0.000 0.447 103 R N 3.084 123.642 120.500 0.097 0.000 2.670 103 R HA 0.865 5.205 4.340 0.000 0.000 0.289 103 R C -0.666 175.663 176.300 0.047 0.000 0.965 103 R CA -0.598 55.542 56.100 0.067 0.000 0.899 103 R CB 2.506 32.835 30.300 0.047 0.000 1.173 103 R HN 0.749 nan 8.270 nan 0.000 0.456 104 A N 2.475 125.318 122.820 0.038 0.000 2.356 104 A HA 0.578 4.898 4.320 0.000 0.000 0.310 104 A C -0.874 176.722 177.584 0.019 0.000 1.075 104 A CA -0.735 51.319 52.037 0.029 0.000 0.746 104 A CB 0.853 19.871 19.000 0.030 0.000 1.221 104 A HN 0.978 nan 8.150 nan 0.000 0.443 105 N N 0.208 118.917 118.700 0.014 0.000 3.479 105 N HA 0.475 5.215 4.740 0.000 0.000 0.336 105 N C -0.635 174.880 175.510 0.008 0.000 1.623 105 N CA -0.703 52.352 53.050 0.009 0.000 0.759 105 N CB 0.437 38.926 38.487 0.003 0.000 2.016 105 N HN 0.166 nan 8.380 nan 0.000 0.637 106 D N -1.132 119.270 120.400 0.005 0.000 2.347 106 D HA 0.016 4.656 4.640 0.000 0.000 0.215 106 D C -0.082 176.221 176.300 0.005 0.000 0.976 106 D CA 0.969 54.972 54.000 0.004 0.000 0.884 106 D CB -0.190 40.612 40.800 0.002 0.000 0.915 106 D HN 0.482 nan 8.370 nan 0.000 0.526 107 D N -0.916 119.487 120.400 0.005 0.000 2.389 107 D HA 0.369 5.009 4.640 0.000 0.000 0.206 107 D C 1.048 177.353 176.300 0.008 0.000 1.055 107 D CA 0.466 54.469 54.000 0.005 0.000 0.856 107 D CB 1.040 41.841 40.800 0.002 0.000 0.957 107 D HN 0.214 nan 8.370 nan 0.000 0.509 108 G N -0.220 108.586 108.800 0.011 0.000 2.347 108 G HA2 0.103 4.063 3.960 0.000 0.000 0.224 108 G HA3 0.103 4.063 3.960 0.000 0.000 0.224 108 G C -1.932 172.980 174.900 0.019 0.000 1.318 108 G CA -0.853 44.256 45.100 0.015 0.000 1.016 108 G HN 0.117 nan 8.290 nan 0.000 0.469 109 L N 0.405 121.642 121.223 0.023 0.000 2.322 109 L HA 0.866 5.206 4.340 0.000 0.000 0.281 109 L C -0.733 176.157 176.870 0.034 0.000 1.014 109 L CA -0.422 54.437 54.840 0.031 0.000 0.815 109 L CB 1.820 43.899 42.059 0.033 0.000 1.247 109 L HN 0.597 nan 8.230 nan 0.000 0.421 110 Q N 5.551 125.375 119.800 0.041 0.000 2.321 110 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 110 Q C -1.298 174.740 176.000 0.064 0.000 1.032 110 Q CA -0.118 55.712 55.803 0.045 0.000 0.784 110 Q CB 2.646 31.406 28.738 0.036 0.000 1.264 110 Q HN 0.586 nan 8.270 nan 0.000 0.448 111 I N 1.184 121.791 120.570 0.063 0.000 2.404 111 I HA 0.603 4.774 4.170 0.000 0.000 0.293 111 I C -0.354 175.806 176.117 0.071 0.000 0.992 111 I CA -0.598 60.745 61.300 0.072 0.000 1.149 111 I CB 2.166 40.205 38.000 0.064 0.000 1.315 111 I HN 0.419 nan 8.210 nan 0.000 0.446 112 T N 3.963 118.569 114.554 0.087 0.000 2.991 112 T HA 0.417 4.767 4.350 0.000 0.000 0.303 112 T C -1.320 173.422 174.700 0.070 0.000 1.015 112 T CA -0.402 61.758 62.100 0.100 0.000 1.007 112 T CB 1.336 70.291 68.868 0.145 0.000 1.034 112 T HN 0.564 nan 8.240 nan 0.000 0.446 113 S N 3.019 118.751 115.700 0.053 0.000 2.614 113 S HA 0.399 4.869 4.470 0.000 0.000 0.288 113 S C -0.144 174.518 174.600 0.104 0.000 1.137 113 S CA -0.342 57.871 58.200 0.022 0.000 0.992 113 S CB 0.530 63.729 63.200 -0.002 0.000 1.026 113 S HN 0.945 nan 8.310 nan 0.000 0.486 114 H N 2.910 121.964 119.070 -0.027 0.000 2.690 114 H HA -0.243 4.313 4.556 0.000 0.000 0.309 114 H C 1.109 176.452 175.328 0.026 0.000 1.138 114 H CA 1.815 57.862 56.048 -0.002 0.000 1.142 114 H CB -1.052 28.702 29.762 -0.014 0.000 1.410 114 H HN 1.570 nan 8.280 nan 0.000 0.409 115 G N 0.371 109.192 108.800 0.036 0.000 2.157 115 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 115 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 115 G C -0.195 174.733 174.900 0.047 0.000 0.979 115 G CA 0.438 45.554 45.100 0.027 0.000 0.650 115 G HN 0.501 nan 8.290 nan 0.000 0.529 116 E N -0.048 120.191 120.200 0.065 0.000 2.165 116 E HA 0.462 4.812 4.350 0.000 0.000 0.266 116 E C -0.185 176.446 176.600 0.052 0.000 0.889 116 E CA -1.017 55.417 56.400 0.056 0.000 0.756 116 E CB 2.243 31.981 29.700 0.063 0.000 1.131 116 E HN 0.228 nan 8.360 nan 0.000 0.411 117 L N 3.659 124.907 121.223 0.042 0.000 2.513 117 L HA -0.049 4.291 4.340 0.000 0.000 0.272 117 L C 0.640 177.533 176.870 0.039 0.000 1.187 117 L CA 0.492 55.357 54.840 0.041 0.000 0.895 117 L CB 0.683 42.761 42.059 0.032 0.000 1.147 117 L HN 0.422 nan 8.230 nan 0.000 0.483 118 V N 5.437 125.377 119.914 0.043 0.000 3.263 118 V HA 0.289 4.409 4.120 0.000 0.000 0.248 118 V C -0.031 176.086 176.094 0.038 0.000 1.145 118 V CA 0.266 62.590 62.300 0.041 0.000 1.107 118 V CB 0.468 32.318 31.823 0.045 0.000 0.797 118 V HN 0.682 nan 8.190 nan 0.000 0.467 119 L N 0.246 121.492 121.223 0.039 0.000 2.703 119 L HA 0.570 4.910 4.340 0.000 0.000 0.257 119 L C -2.363 174.527 176.870 0.034 0.000 0.923 119 L CA -0.237 54.624 54.840 0.036 0.000 0.936 119 L CB 2.157 44.239 42.059 0.039 0.000 1.482 119 L HN 0.078 nan 8.230 nan 0.000 0.432 120 D N 3.857 124.274 120.400 0.028 0.000 2.787 120 D HA 0.675 5.315 4.640 0.000 0.000 0.246 120 D C -1.782 174.531 176.300 0.022 0.000 1.150 120 D CA -0.021 53.994 54.000 0.025 0.000 0.864 120 D CB 1.670 42.482 40.800 0.021 0.000 1.481 120 D HN 0.574 nan 8.370 nan 0.000 0.509 121 L N 2.524 123.761 121.223 0.022 0.000 2.385 121 L HA 0.478 4.818 4.340 0.000 0.000 0.273 121 L C 0.585 177.465 176.870 0.017 0.000 0.990 121 L CA -0.959 53.893 54.840 0.019 0.000 0.821 121 L CB 1.980 44.052 42.059 0.021 0.000 1.279 121 L HN 0.504 nan 8.230 nan 0.000 0.412 122 S N 1.264 116.973 115.700 0.014 0.000 2.617 122 S HA 0.159 4.629 4.470 0.000 0.000 0.259 122 S C 0.936 175.543 174.600 0.012 0.000 1.301 122 S CA -0.385 57.822 58.200 0.012 0.000 0.984 122 S CB 1.262 64.468 63.200 0.010 0.000 0.954 122 S HN 0.639 nan 8.310 nan 0.000 0.572 123 K N 0.426 120.832 120.400 0.010 0.000 2.097 123 K HA -0.048 4.272 4.320 0.000 0.000 0.206 123 K C 2.386 178.991 176.600 0.009 0.000 1.049 123 K CA 1.377 57.670 56.287 0.010 0.000 0.933 123 K CB -0.331 32.174 32.500 0.008 0.000 0.717 123 K HN 0.685 nan 8.250 nan 0.000 0.442 124 R N 1.021 121.526 120.500 0.008 0.000 2.070 124 R HA -0.123 4.217 4.340 0.000 0.000 0.233 124 R C 1.826 178.132 176.300 0.009 0.000 1.137 124 R CA 2.104 58.209 56.100 0.008 0.000 0.945 124 R CB -0.448 29.856 30.300 0.007 0.000 0.845 124 R HN 0.205 nan 8.270 nan 0.000 0.430 125 E N -0.046 120.160 120.200 0.010 0.000 2.070 125 E HA -0.195 4.156 4.350 0.000 0.000 0.197 125 E C 1.942 178.549 176.600 0.012 0.000 1.004 125 E CA 1.936 58.343 56.400 0.011 0.000 0.805 125 E CB -0.181 29.526 29.700 0.013 0.000 0.744 125 E HN 0.305 nan 8.360 nan 0.000 0.451 126 L N -0.030 121.200 121.223 0.013 0.000 1.961 126 L HA -0.208 4.132 4.340 0.000 0.000 0.210 126 L C 2.530 179.408 176.870 0.012 0.000 1.072 126 L CA 1.107 55.955 54.840 0.014 0.000 0.749 126 L CB -0.621 41.447 42.059 0.015 0.000 0.889 126 L HN 0.197 nan 8.230 nan 0.000 0.432 127 A N 0.334 123.160 122.820 0.011 0.000 1.985 127 A HA -0.301 4.019 4.320 0.000 0.000 0.223 127 A C 2.040 179.629 177.584 0.009 0.000 1.189 127 A CA 2.337 54.380 52.037 0.009 0.000 0.658 127 A CB -0.802 18.202 19.000 0.008 0.000 0.820 127 A HN 0.728 nan 8.150 nan 0.000 0.464 128 Q N -0.713 119.092 119.800 0.009 0.000 2.322 128 Q HA 0.412 4.752 4.340 0.000 0.000 0.203 128 Q C -0.091 175.914 176.000 0.008 0.000 0.923 128 Q CA -0.248 55.559 55.803 0.008 0.000 0.949 128 Q CB -0.347 28.396 28.738 0.008 0.000 1.039 128 Q HN 0.585 nan 8.270 nan 0.000 0.496 129 L N 2.146 123.374 121.223 0.009 0.000 2.357 129 L HA 0.456 4.796 4.340 0.000 0.000 0.273 129 L C -2.001 174.874 176.870 0.009 0.000 1.080 129 L CA -2.476 52.370 54.840 0.010 0.000 0.803 129 L CB 0.523 42.589 42.059 0.012 0.000 1.174 129 L HN 0.020 nan 8.230 nan 0.000 0.443 130 P HA 0.035 nan 4.420 nan 0.000 0.267 130 P C 0.183 177.488 177.300 0.008 0.000 1.200 130 P CA -0.146 62.959 63.100 0.007 0.000 0.772 130 P CB 0.794 32.498 31.700 0.006 0.000 0.855 131 A N 2.909 125.733 122.820 0.007 0.000 1.892 131 A HA -0.218 4.102 4.320 0.000 0.000 0.218 131 A C 1.285 178.874 177.584 0.008 0.000 1.188 131 A CA 2.223 54.265 52.037 0.008 0.000 0.631 131 A CB -1.300 17.704 19.000 0.007 0.000 0.822 131 A HN 0.700 nan 8.150 nan 0.000 0.447 132 D N -0.362 120.042 120.400 0.007 0.000 2.434 132 D HA 0.477 5.117 4.640 0.000 0.000 0.232 132 D C 0.405 176.709 176.300 0.007 0.000 1.166 132 D CA 0.285 54.289 54.000 0.007 0.000 0.830 132 D CB -0.637 40.166 40.800 0.005 0.000 0.960 132 D HN 0.450 nan 8.370 nan 0.000 0.497 133 A N -0.097 122.729 122.820 0.009 0.000 2.346 133 A HA 0.528 4.848 4.320 0.000 0.000 0.252 133 A C 0.393 177.984 177.584 0.012 0.000 1.089 133 A CA -0.267 51.777 52.037 0.010 0.000 0.797 133 A CB 0.542 19.549 19.000 0.012 0.000 1.047 133 A HN 0.243 nan 8.150 nan 0.000 0.494 134 T N 0.893 115.455 114.554 0.013 0.000 2.991 134 T HA 0.515 4.865 4.350 0.000 0.000 0.303 134 T C -0.814 173.898 174.700 0.019 0.000 1.015 134 T CA -0.427 61.682 62.100 0.015 0.000 1.007 134 T CB 0.061 68.934 68.868 0.010 0.000 1.034 134 T HN 0.449 nan 8.240 nan 0.000 0.446 135 I N 4.366 124.951 120.570 0.026 0.000 2.396 135 I HA 0.534 4.704 4.170 0.000 0.000 0.289 135 I C 0.739 176.877 176.117 0.034 0.000 1.056 135 I CA -0.329 60.991 61.300 0.033 0.000 1.365 135 I CB 1.060 39.086 38.000 0.043 0.000 1.407 135 I HN 0.754 nan 8.210 nan 0.000 0.509 136 A N 8.120 130.959 122.820 0.032 0.000 2.304 136 A HA 0.855 5.175 4.320 0.000 0.000 0.323 136 A C -0.569 177.044 177.584 0.048 0.000 1.195 136 A CA -0.441 51.614 52.037 0.030 0.000 0.826 136 A CB 0.536 19.547 19.000 0.019 0.000 1.184 136 A HN 0.666 nan 8.150 nan 0.000 0.496 137 I N 1.394 122.001 120.570 0.061 0.000 2.545 137 I HA 0.537 4.708 4.170 0.000 0.000 0.292 137 I C 0.051 176.221 176.117 0.088 0.000 1.040 137 I CA -0.327 61.035 61.300 0.104 0.000 1.068 137 I CB 2.414 40.533 38.000 0.199 0.000 1.251 137 I HN 0.562 nan 8.210 nan 0.000 0.424 138 S N 4.522 120.280 115.700 0.096 0.000 2.571 138 S HA 0.873 5.343 4.470 0.000 0.000 0.284 138 S C -1.231 173.436 174.600 0.112 0.000 1.128 138 S CA -0.425 57.826 58.200 0.084 0.000 0.970 138 S CB 1.651 64.877 63.200 0.044 0.000 1.039 138 S HN 0.745 nan 8.310 nan 0.000 0.485 139 A N 3.616 126.523 122.820 0.146 0.000 2.466 139 A HA 0.737 5.057 4.320 0.000 0.000 0.291 139 A C 0.100 177.738 177.584 0.089 0.000 1.234 139 A CA -0.398 51.713 52.037 0.124 0.000 0.752 139 A CB 0.623 19.721 19.000 0.165 0.000 1.153 139 A HN 1.116 nan 8.150 nan 0.000 0.458 140 T N -1.513 113.073 114.554 0.052 0.000 2.773 140 T HA 0.479 4.829 4.350 0.000 0.000 0.278 140 T C 0.881 175.593 174.700 0.019 0.000 1.011 140 T CA 0.139 62.260 62.100 0.035 0.000 1.014 140 T CB 1.249 70.132 68.868 0.025 0.000 1.293 140 T HN 0.491 nan 8.240 nan 0.000 0.554 141 E N 0.066 120.273 120.200 0.012 0.000 2.153 141 E HA -0.173 4.177 4.350 0.000 0.000 0.194 141 E C 0.971 177.571 176.600 0.001 0.000 0.988 141 E CA 1.760 58.162 56.400 0.002 0.000 0.811 141 E CB -0.225 29.477 29.700 0.004 0.000 0.746 141 E HN 0.719 nan 8.360 nan 0.000 0.466 142 D N -0.543 119.861 120.400 0.007 0.000 2.305 142 D HA 0.128 4.768 4.640 0.000 0.000 0.206 142 D C -0.220 176.086 176.300 0.009 0.000 0.974 142 D CA 0.598 54.602 54.000 0.007 0.000 0.871 142 D CB 0.557 41.361 40.800 0.007 0.000 0.947 142 D HN 0.045 nan 8.370 nan 0.000 0.516 143 E N -0.882 119.326 120.200 0.014 0.000 2.388 143 E HA 0.238 4.588 4.350 0.000 0.000 0.289 143 E C -1.510 175.106 176.600 0.028 0.000 0.944 143 E CA -0.402 56.009 56.400 0.019 0.000 0.792 143 E CB 1.761 31.473 29.700 0.019 0.000 1.239 143 E HN -0.173 nan 8.360 nan 0.000 0.412 144 T N 2.324 116.896 114.554 0.030 0.000 2.770 144 T HA 0.464 4.814 4.350 0.000 0.000 0.283 144 T C -0.452 174.273 174.700 0.042 0.000 0.988 144 T CA -0.648 61.478 62.100 0.043 0.000 0.957 144 T CB 1.062 69.956 68.868 0.044 0.000 0.930 144 T HN 0.464 nan 8.240 nan 0.000 0.443 145 T N 0.214 114.796 114.554 0.048 0.000 2.856 145 T HA 0.872 5.222 4.350 0.000 0.000 0.283 145 T C -0.504 174.227 174.700 0.052 0.000 1.008 145 T CA -0.972 61.154 62.100 0.043 0.000 0.997 145 T CB 1.880 70.769 68.868 0.034 0.000 0.992 145 T HN 0.700 nan 8.240 nan 0.000 0.454 146 A N 1.050 123.898 122.820 0.047 0.000 2.469 146 A HA 1.083 5.403 4.320 0.000 0.000 0.299 146 A C 0.059 177.666 177.584 0.038 0.000 1.098 146 A CA -0.471 51.596 52.037 0.050 0.000 0.737 146 A CB 1.676 20.710 19.000 0.057 0.000 1.312 146 A HN 1.807 nan 8.150 nan 0.000 0.414 147 G N -0.278 108.544 108.800 0.036 0.000 2.356 147 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 147 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 147 G C -1.432 173.485 174.900 0.027 0.000 1.423 147 G CA -0.769 44.348 45.100 0.029 0.000 0.806 147 G HN 0.590 nan 8.290 nan 0.000 0.527 148 I N 1.180 121.763 120.570 0.023 0.000 2.471 148 I HA 0.180 4.350 4.170 0.000 0.000 0.286 148 I C 0.968 177.094 176.117 0.016 0.000 1.079 148 I CA -0.208 61.103 61.300 0.019 0.000 1.398 148 I CB 1.014 39.025 38.000 0.017 0.000 1.403 148 I HN 0.604 nan 8.210 nan 0.000 0.530 149 E N 4.524 124.733 120.200 0.014 0.000 2.383 149 E HA 0.277 4.627 4.350 0.000 0.000 0.257 149 E C 0.911 177.516 176.600 0.009 0.000 1.079 149 E CA 0.798 57.204 56.400 0.011 0.000 0.934 149 E CB 0.291 29.996 29.700 0.008 0.000 0.978 149 E HN 0.908 nan 8.360 nan 0.000 0.462 150 G N 4.701 113.505 108.800 0.008 0.000 3.151 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.197 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.197 150 G C -0.133 174.772 174.900 0.008 0.000 1.682 150 G CA -0.169 44.935 45.100 0.007 0.000 1.205 150 G HN 0.594 nan 8.290 nan 0.000 0.510 151 D N 1.786 122.191 120.400 0.009 0.000 2.295 151 D HA 0.474 5.115 4.640 0.000 0.000 0.248 151 D C 0.459 176.765 176.300 0.011 0.000 1.154 151 D CA -0.174 53.832 54.000 0.010 0.000 0.857 151 D CB 1.302 42.108 40.800 0.010 0.000 1.117 151 D HN 0.238 nan 8.370 nan 0.000 0.468 152 D N 0.873 121.279 120.400 0.010 0.000 2.277 152 D HA -0.138 4.502 4.640 0.000 0.000 0.208 152 D C 1.977 178.283 176.300 0.011 0.000 0.962 152 D CA 0.717 54.724 54.000 0.010 0.000 0.865 152 D CB 0.059 40.865 40.800 0.009 0.000 0.939 152 D HN 0.364 nan 8.370 nan 0.000 0.510 153 S N -0.771 114.935 115.700 0.010 0.000 2.428 153 S HA -0.106 4.364 4.470 0.000 0.000 0.230 153 S C 1.974 176.581 174.600 0.012 0.000 1.014 153 S CA 1.057 59.263 58.200 0.011 0.000 0.957 153 S CB -0.568 62.637 63.200 0.009 0.000 0.784 153 S HN 0.092 nan 8.310 nan 0.000 0.499 154 T N 2.488 117.049 114.554 0.013 0.000 2.985 154 T HA 0.063 4.413 4.350 0.000 0.000 0.266 154 T C 0.746 175.457 174.700 0.018 0.000 1.076 154 T CA 1.238 63.347 62.100 0.015 0.000 1.135 154 T CB -0.619 68.258 68.868 0.015 0.000 0.890 154 T HN 0.815 nan 8.240 nan 0.000 0.480 155 T N 1.416 115.981 114.554 0.017 0.000 2.901 155 T HA 0.440 4.790 4.350 0.000 0.000 0.301 155 T C -0.358 174.354 174.700 0.020 0.000 1.012 155 T CA -0.476 61.636 62.100 0.020 0.000 1.135 155 T CB 1.322 70.201 68.868 0.019 0.000 0.936 155 T HN 0.112 nan 8.240 nan 0.000 0.539 156 E N 1.031 121.246 120.200 0.024 0.000 2.222 156 E HA 0.551 4.901 4.350 0.000 0.000 0.267 156 E C -0.607 176.009 176.600 0.026 0.000 0.884 156 E CA -0.662 55.753 56.400 0.024 0.000 0.764 156 E CB 1.982 31.697 29.700 0.025 0.000 1.169 156 E HN 0.828 nan 8.360 nan 0.000 0.413 157 T N 0.965 115.533 114.554 0.023 0.000 2.879 157 T HA 0.429 4.779 4.350 0.000 0.000 0.290 157 T C -1.122 173.591 174.700 0.023 0.000 0.993 157 T CA -0.729 61.386 62.100 0.024 0.000 0.975 157 T CB 0.808 69.689 68.868 0.022 0.000 0.981 157 T HN 0.143 nan 8.240 nan 0.000 0.439 158 V N 5.364 125.293 119.914 0.025 0.000 2.334 158 V HA 0.355 4.476 4.120 0.000 0.000 0.267 158 V C 0.951 177.057 176.094 0.019 0.000 1.040 158 V CA -0.420 61.894 62.300 0.023 0.000 0.866 158 V CB 0.718 32.557 31.823 0.026 0.000 1.019 158 V HN 1.024 nan 8.190 nan 0.000 0.468 159 E N 5.105 125.314 120.200 0.016 0.000 2.351 159 E HA 0.219 4.569 4.350 0.000 0.000 0.236 159 E C 0.493 177.099 176.600 0.010 0.000 1.341 159 E CA -0.054 56.354 56.400 0.013 0.000 1.579 159 E CB 0.086 29.793 29.700 0.012 0.000 1.393 159 E HN 0.791 nan 8.360 nan 0.000 0.438 160 R N -1.264 119.242 120.500 0.009 0.000 3.317 160 R HA 0.362 4.702 4.340 0.000 0.000 0.259 160 R C -1.074 175.225 176.300 -0.002 0.000 1.143 160 R CA -0.992 55.110 56.100 0.004 0.000 0.969 160 R CB 0.138 30.440 30.300 0.003 0.000 1.465 160 R HN -0.150 nan 8.270 nan 0.000 0.430 161 D N 1.466 121.857 120.400 -0.014 0.000 2.467 161 D HA 0.258 4.898 4.640 0.000 0.000 0.220 161 D C -0.116 176.148 176.300 -0.060 0.000 1.103 161 D CA -0.391 53.589 54.000 -0.034 0.000 0.886 161 D CB 1.508 42.282 40.800 -0.043 0.000 1.025 161 D HN 0.472 nan 8.370 nan 0.000 0.514 162 V N 1.555 121.441 119.914 -0.048 0.000 2.991 162 V HA 0.419 4.539 4.120 0.000 0.000 0.355 162 V C 0.749 176.809 176.094 -0.056 0.000 1.384 162 V CA -0.837 61.432 62.300 -0.052 0.000 1.171 162 V CB -0.773 31.067 31.823 0.027 0.000 1.190 162 V HN 0.182 nan 8.190 nan 0.000 0.540 163 R N 3.092 123.544 120.500 -0.079 0.000 2.538 163 R HA 0.134 4.474 4.340 0.000 0.000 0.273 163 R C -2.110 174.151 176.300 -0.064 0.000 0.967 163 R CA -0.037 56.031 56.100 -0.052 0.000 1.101 163 R CB 0.213 30.492 30.300 -0.036 0.000 0.908 163 R HN 0.408 nan 8.270 nan 0.000 0.411 164 P HA 0.119 nan 4.420 nan 0.000 0.278 164 P C -0.432 176.880 177.300 0.019 0.000 1.258 164 P CA -0.383 62.724 63.100 0.011 0.000 0.811 164 P CB 0.714 32.290 31.700 -0.206 0.000 1.063 165 I N 1.477 122.072 120.570 0.042 0.000 2.529 165 I HA 0.249 4.419 4.170 0.000 0.000 0.284 165 I C 1.105 177.127 176.117 -0.158 0.000 1.082 165 I CA -0.160 61.116 61.300 -0.040 0.000 1.406 165 I CB -0.406 37.582 38.000 -0.019 0.000 1.405 165 I HN 0.316 nan 8.210 nan 0.000 0.548 169 I N 1.239 121.491 120.570 -0.531 0.000 2.355 169 I HA 0.453 4.623 4.170 0.000 0.000 0.288 169 I C -1.115 174.713 176.117 -0.482 0.000 0.999 169 I CA -1.003 60.102 61.300 -0.325 0.000 1.163 169 I CB 0.441 38.391 38.000 -0.083 0.000 1.316 169 I HN 0.380 nan 8.210 nan 0.000 0.454 170 Y N 3.693 124.022 120.300 0.049 0.000 2.429 170 Y HA 0.658 5.208 4.550 0.000 0.000 0.342 170 Y C 0.704 176.644 175.900 0.067 0.000 1.004 170 Y CA -0.725 57.409 58.100 0.056 0.000 1.075 170 Y CB 2.128 40.626 38.460 0.063 0.000 1.214 170 Y HN 0.481 nan 8.280 nan 0.000 0.455 171 T N 0.793 115.466 114.554 0.199 0.000 2.894 171 T HA 0.383 4.733 4.350 0.000 0.000 0.309 171 T C -0.601 174.165 174.700 0.110 0.000 1.208 171 T CA -0.626 61.555 62.100 0.136 0.000 1.016 171 T CB 1.252 70.176 68.868 0.092 0.000 1.192 171 T HN 0.795 nan 8.240 nan 0.000 0.491 172 E N 2.071 122.323 120.200 0.087 0.000 2.685 172 E HA 0.342 4.692 4.350 0.000 0.000 0.208 172 E C -0.222 176.407 176.600 0.049 0.000 0.996 172 E CA -0.135 56.302 56.400 0.062 0.000 1.054 172 E CB 0.444 30.175 29.700 0.051 0.000 1.075 172 E HN 0.459 nan 8.360 nan 0.000 0.460 173 L N 1.603 122.857 121.223 0.051 0.000 2.417 173 L HA 0.157 4.497 4.340 0.000 0.000 0.268 173 L C 0.714 177.604 176.870 0.034 0.000 1.158 173 L CA -0.193 54.671 54.840 0.041 0.000 0.819 173 L CB 0.597 42.681 42.059 0.042 0.000 1.112 173 L HN 0.080 nan 8.230 nan 0.000 0.458 174 E N 1.067 121.283 120.200 0.028 0.000 2.465 174 E HA -0.043 4.307 4.350 0.000 0.000 0.260 174 E C 0.653 177.266 176.600 0.022 0.000 0.980 174 E CA -0.148 56.265 56.400 0.023 0.000 0.927 174 E CB 0.804 30.516 29.700 0.019 0.000 0.934 174 E HN 0.573 nan 8.360 nan 0.000 0.459 175 S N 3.066 118.779 115.700 0.021 0.000 2.370 175 S HA -0.201 4.269 4.470 0.000 0.000 0.226 175 S C 1.450 176.060 174.600 0.016 0.000 1.033 175 S CA 1.584 59.796 58.200 0.020 0.000 1.011 175 S CB -0.254 62.957 63.200 0.019 0.000 0.852 175 S HN 0.659 nan 8.310 nan 0.000 0.457 176 N N 1.199 119.908 118.700 0.014 0.000 2.515 176 N HA 0.083 4.823 4.740 0.000 0.000 0.185 176 N C 1.396 176.913 175.510 0.012 0.000 1.109 176 N CA 0.625 53.682 53.050 0.012 0.000 0.903 176 N CB -0.065 38.428 38.487 0.011 0.000 0.969 176 N HN 0.348 nan 8.380 nan 0.000 0.450 177 A N 0.786 123.614 122.820 0.014 0.000 2.235 177 A HA 0.321 4.641 4.320 0.000 0.000 0.208 177 A C 2.356 179.948 177.584 0.013 0.000 1.172 177 A CA 0.680 52.725 52.037 0.014 0.000 0.786 177 A CB -0.385 18.625 19.000 0.017 0.000 0.804 177 A HN 0.444 nan 8.150 nan 0.000 0.479 178 A N 0.533 123.360 122.820 0.013 0.000 1.851 178 A HA 0.073 4.393 4.320 0.000 0.000 0.216 178 A C 2.538 180.126 177.584 0.008 0.000 1.195 178 A CA 2.200 54.244 52.037 0.011 0.000 0.622 178 A CB -1.256 17.750 19.000 0.011 0.000 0.831 178 A HN 1.101 nan 8.150 nan 0.000 0.444 179 A N -0.230 122.594 122.820 0.007 0.000 1.892 179 A HA -0.259 4.061 4.320 0.000 0.000 0.218 179 A C 1.832 179.418 177.584 0.004 0.000 1.188 179 A CA 2.173 54.212 52.037 0.004 0.000 0.631 179 A CB -0.766 18.236 19.000 0.004 0.000 0.822 179 A HN 0.518 nan 8.150 nan 0.000 0.447 180 D N -0.161 120.243 120.400 0.006 0.000 2.097 180 D HA -0.081 4.559 4.640 0.000 0.000 0.197 180 D C 2.048 178.352 176.300 0.007 0.000 0.984 180 D CA 1.088 55.092 54.000 0.006 0.000 0.826 180 D CB -0.341 40.463 40.800 0.007 0.000 0.973 180 D HN 0.459 nan 8.370 nan 0.000 0.460 181 L N 0.334 121.562 121.223 0.009 0.000 2.027 181 L HA -0.128 4.212 4.340 0.000 0.000 0.206 181 L C 2.643 179.516 176.870 0.006 0.000 1.074 181 L CA 0.623 55.469 54.840 0.010 0.000 0.745 181 L CB -0.438 41.630 42.059 0.015 0.000 0.898 181 L HN 0.026 nan 8.230 nan 0.000 0.433 182 L N -0.117 121.108 121.223 0.004 0.000 2.042 182 L HA -0.256 4.084 4.340 0.000 0.000 0.210 182 L C 2.277 179.145 176.870 -0.003 0.000 1.076 182 L CA 1.179 56.019 54.840 -0.001 0.000 0.749 182 L CB -0.665 41.393 42.059 -0.002 0.000 0.893 182 L HN 0.356 nan 8.230 nan 0.000 0.432 183 N N -0.034 118.665 118.700 -0.002 0.000 2.364 183 N HA -0.125 4.615 4.740 0.000 0.000 0.183 183 N C 1.482 176.991 175.510 -0.002 0.000 1.022 183 N CA 1.289 54.337 53.050 -0.003 0.000 0.883 183 N CB -0.124 38.363 38.487 -0.001 0.000 0.965 183 N HN 0.337 nan 8.380 nan 0.000 0.438 184 A N -0.807 122.012 122.820 -0.001 0.000 2.308 184 A HA 0.479 4.799 4.320 0.000 0.000 0.217 184 A C 1.320 178.902 177.584 -0.002 0.000 1.216 184 A CA 0.581 52.618 52.037 0.000 0.000 0.864 184 A CB -0.041 18.961 19.000 0.004 0.000 0.902 184 A HN 0.243 nan 8.150 nan 0.000 0.499 185 G N -0.796 108.001 108.800 -0.006 0.000 2.130 185 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 185 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 185 G C 0.075 174.969 174.900 -0.010 0.000 0.999 185 G CA 0.024 45.118 45.100 -0.011 0.000 0.686 185 G HN 0.556 nan 8.290 nan 0.000 0.515 186 L N 0.963 122.185 121.223 -0.003 0.000 2.559 186 L HA 0.320 4.660 4.340 0.000 0.000 0.274 186 L C 0.182 177.047 176.870 -0.007 0.000 1.205 186 L CA 0.652 55.493 54.840 0.003 0.000 0.907 186 L CB 0.444 42.509 42.059 0.011 0.000 1.153 186 L HN 0.504 nan 8.230 nan 0.000 0.490 187 N N 3.855 122.547 118.700 -0.012 0.000 2.555 187 N HA 0.506 5.246 4.740 0.000 0.000 0.265 187 N C -1.975 173.510 175.510 -0.042 0.000 1.135 187 N CA -0.415 52.617 53.050 -0.029 0.000 0.925 187 N CB 2.140 40.597 38.487 -0.051 0.000 1.662 187 N HN 0.602 nan 8.380 nan 0.000 0.489 188 A N 2.066 124.862 122.820 -0.041 0.000 2.365 188 A HA 0.519 4.839 4.320 0.000 0.000 0.318 188 A C -1.536 176.001 177.584 -0.079 0.000 1.091 188 A CA -0.550 51.414 52.037 -0.121 0.000 0.763 188 A CB 1.178 20.177 19.000 -0.003 0.000 1.248 188 A HN 0.761 nan 8.150 nan 0.000 0.442 189 H N 1.235 120.076 119.070 -0.382 0.000 2.840 189 H HA 0.528 5.084 4.556 0.000 0.000 0.340 189 H C -1.960 173.224 175.328 -0.241 0.000 1.004 189 H CA -0.464 55.440 56.048 -0.241 0.000 1.288 189 H CB 1.763 31.409 29.762 -0.193 0.000 1.607 189 H HN 0.694 nan 8.280 nan 0.000 0.522 190 V N 4.696 124.435 119.914 -0.292 0.000 2.417 190 V HA 0.366 4.486 4.120 0.000 0.000 0.291 190 V C -0.736 175.157 176.094 -0.335 0.000 1.024 190 V CA -0.520 61.662 62.300 -0.197 0.000 0.861 190 V CB 1.669 33.596 31.823 0.174 0.000 0.985 190 V HN 0.804 nan 8.190 nan 0.000 0.436 191 E N 5.355 125.361 120.200 -0.323 0.000 2.174 191 E HA 0.641 4.991 4.350 0.000 0.000 0.282 191 E C -0.905 175.623 176.600 -0.118 0.000 0.992 191 E CA -0.225 56.041 56.400 -0.223 0.000 0.803 191 E CB 1.287 30.870 29.700 -0.196 0.000 1.090 191 E HN 0.768 nan 8.360 nan 0.000 0.396 192 I N 3.222 123.705 120.570 -0.145 0.000 2.433 192 I HA 0.335 4.505 4.170 0.000 0.000 0.292 192 I C -0.153 175.848 176.117 -0.194 0.000 1.001 192 I CA -1.225 59.946 61.300 -0.214 0.000 1.119 192 I CB 1.721 39.461 38.000 -0.432 0.000 1.289 192 I HN 0.375 nan 8.210 nan 0.000 0.438 193 N N 3.021 121.624 118.700 -0.162 0.000 2.497 193 N HA 0.134 4.874 4.740 0.000 0.000 0.271 193 N C 0.580 175.836 175.510 -0.424 0.000 1.142 193 N CA 0.041 52.964 53.050 -0.212 0.000 0.965 193 N CB 0.988 39.407 38.487 -0.114 0.000 1.077 193 N HN 0.674 nan 8.380 nan 0.000 0.462 194 S N 2.334 117.731 115.700 -0.505 0.000 2.540 194 S HA 0.227 4.697 4.470 0.000 0.000 0.222 194 S C 0.625 174.696 174.600 -0.883 0.000 1.008 194 S CA -0.434 57.353 58.200 -0.688 0.000 0.939 194 S CB 0.209 63.207 63.200 -0.336 0.000 0.865 194 S HN 0.574 nan 8.310 nan 0.000 0.499 195 R N 0.611 120.689 120.500 -0.702 0.000 2.312 195 R HA 0.569 4.909 4.340 0.000 0.000 0.311 195 R C -1.775 174.209 176.300 -0.526 0.000 1.004 195 R CA -0.515 55.289 56.100 -0.493 0.000 0.902 195 R CB 0.416 30.576 30.300 -0.233 0.000 1.073 195 R HN 0.190 nan 8.270 nan 0.000 0.457 196 F N 2.069 122.008 119.950 -0.019 0.000 2.507 196 F HA 0.411 4.938 4.527 0.000 0.000 0.325 196 F C 0.396 176.192 175.800 -0.007 0.000 1.116 196 F CA -0.471 57.522 58.000 -0.012 0.000 0.930 196 F CB 2.248 41.243 39.000 -0.007 0.000 1.146 196 F HN 0.524 nan 8.300 nan 0.000 0.447 197 T N 0.000 114.683 114.554 0.215 0.000 3.816 197 T HA 0.000 4.350 4.350 0.000 0.000 0.228 197 T CA 0.000 62.167 62.100 0.111 0.000 1.349 197 T CB 0.000 68.909 68.868 0.067 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658