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 2wfr_1_A DATA FIRST_RESID 39 DATA SEQUENCE QLVPLLYKQF VPGVPERTLG ASGPAEGRVA RGSERFRDLV PNYNPDIIFK DATA SEQUENCE DEENSGADRL MTERCKERVN ALAIAVMNMW PGVRLRVTEG WDEDGHHAQD DATA SEQUENCE SLHYEGRALD ITTSDRDRNK YGLLARLAVE AGFDWVYYES RNHVHVSVKA DATA SEQUENCE DNSLAVKLEH HHHHH 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 0.000 175.993 176.000 -0.011 0.000 1.003 39 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 39 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 40 L N 2.817 124.030 121.223 -0.018 0.000 2.295 40 L HA 0.551 4.856 4.340 -0.058 0.000 0.288 40 L C 0.013 176.883 176.870 0.000 0.000 1.079 40 L CA -0.959 53.872 54.840 -0.014 0.000 0.830 40 L CB 1.049 43.087 42.059 -0.034 0.000 1.200 40 L HN 0.653 nan 8.230 nan 0.000 0.438 41 V N 7.198 127.117 119.914 0.009 0.000 2.406 41 V HA 0.306 4.391 4.120 -0.058 0.000 0.272 41 V C -1.825 174.288 176.094 0.031 0.000 1.043 41 V CA -1.634 60.678 62.300 0.020 0.000 0.915 41 V CB 1.252 33.087 31.823 0.018 0.000 0.988 41 V HN 0.616 nan 8.190 nan 0.000 0.466 42 P HA 0.097 nan 4.420 nan 0.000 0.266 42 P C -0.323 177.022 177.300 0.075 0.000 1.195 42 P CA -0.368 62.769 63.100 0.061 0.000 0.768 42 P CB 0.420 32.169 31.700 0.083 0.000 0.838 43 L N 3.000 124.269 121.223 0.077 0.000 2.485 43 L HA 0.002 4.307 4.340 -0.058 0.000 0.275 43 L C 0.599 177.622 176.870 0.255 0.000 1.207 43 L CA 0.431 55.348 54.840 0.129 0.000 0.855 43 L CB -0.378 41.757 42.059 0.125 0.000 1.114 43 L HN 0.229 nan 8.230 nan 0.000 0.485 44 L N 2.900 124.251 121.223 0.213 0.000 2.418 44 L HA 0.150 4.455 4.340 -0.058 0.000 0.265 44 L C -0.196 176.832 176.870 0.263 0.000 1.143 44 L CA -0.129 54.843 54.840 0.220 0.000 0.809 44 L CB -0.244 41.877 42.059 0.102 0.000 1.124 44 L HN 0.357 nan 8.230 nan 0.000 0.456 45 Y N 4.380 124.623 120.300 -0.095 0.000 2.805 45 Y HA -0.060 4.454 4.550 -0.061 0.000 0.331 45 Y C 0.861 176.621 175.900 -0.234 0.000 1.241 45 Y CA -0.066 57.694 58.100 -0.567 0.000 1.546 45 Y CB -0.011 38.152 38.460 -0.494 0.000 1.248 45 Y HN 0.604 nan 8.280 nan 0.000 0.559 46 K N 2.044 122.091 120.400 -0.588 0.000 3.446 46 K HA -0.315 3.970 4.320 -0.058 0.000 0.312 46 K C -0.129 176.576 176.600 0.175 0.000 1.329 46 K CA 1.219 57.357 56.287 -0.248 0.000 0.935 46 K CB -1.727 30.536 32.500 -0.395 0.000 1.281 46 K HN 0.924 nan 8.250 nan 0.000 0.457 47 Q N 0.333 120.219 119.800 0.143 0.000 2.293 47 Q HA 0.480 4.785 4.340 -0.058 0.000 0.251 47 Q C -0.401 175.731 176.000 0.221 0.000 0.930 47 Q CA -0.621 55.234 55.803 0.086 0.000 0.893 47 Q CB 0.556 29.317 28.738 0.038 0.000 1.215 47 Q HN 0.183 nan 8.270 nan 0.000 0.425 48 F N 0.851 120.787 119.950 -0.023 0.000 2.551 48 F HA 0.774 5.265 4.527 -0.060 0.000 0.316 48 F C -1.441 174.253 175.800 -0.177 0.000 1.089 48 F CA -1.182 56.663 58.000 -0.258 0.000 0.915 48 F CB 1.334 40.000 39.000 -0.556 0.000 1.186 48 F HN 0.151 nan 8.300 nan 0.000 0.456 49 V N 3.439 123.279 119.914 -0.124 0.000 2.569 49 V HA 0.474 4.559 4.120 -0.058 0.000 0.301 49 V C -2.221 173.918 176.094 0.075 0.000 1.044 49 V CA -1.837 60.451 62.300 -0.019 0.000 0.874 49 V CB 2.129 33.942 31.823 -0.017 0.000 1.002 49 V HN 0.700 nan 8.190 nan 0.000 0.424 50 P HA 0.158 nan 4.420 nan 0.000 0.272 50 P C 0.533 178.001 177.300 0.280 0.000 1.240 50 P CA -0.075 63.139 63.100 0.189 0.000 0.791 50 P CB 0.937 32.753 31.700 0.194 0.000 0.978 51 G N 0.204 109.078 108.800 0.123 0.000 3.455 51 G HA2 0.404 4.329 3.960 -0.058 0.000 0.250 51 G HA3 0.404 4.329 3.960 -0.058 0.000 0.250 51 G C 0.094 175.175 174.900 0.302 0.000 1.071 51 G CA -0.237 44.872 45.100 0.014 0.000 1.812 51 G HN 0.473 nan 8.290 nan 0.000 0.643 52 V N -3.430 116.799 119.914 0.525 0.000 2.962 52 V HA 0.745 4.830 4.120 -0.058 0.000 0.313 52 V C -2.797 173.492 176.094 0.325 0.000 1.099 52 V CA -3.287 59.233 62.300 0.366 0.000 0.971 52 V CB 2.343 34.274 31.823 0.179 0.000 1.028 52 V HN -0.021 nan 8.190 nan 0.000 0.430 53 P HA 0.121 nan 4.420 nan 0.000 0.267 53 P C 0.876 177.778 177.300 -0.663 0.000 1.200 53 P CA 0.278 63.177 63.100 -0.335 0.000 0.772 53 P CB 0.596 32.128 31.700 -0.280 0.000 0.855 54 E N 2.746 122.067 120.200 -1.464 0.000 2.086 54 E HA -0.294 4.021 4.350 -0.058 0.000 0.205 54 E C 1.074 177.196 176.600 -0.796 0.000 1.027 54 E CA 1.543 56.807 56.400 -1.893 0.000 0.830 54 E CB 0.010 28.571 29.700 -1.898 0.000 0.751 54 E HN 0.330 nan 8.360 nan 0.000 0.456 55 R N 0.437 120.618 120.500 -0.533 0.000 2.334 55 R HA 0.047 4.352 4.340 -0.058 0.000 0.220 55 R C 0.475 176.655 176.300 -0.200 0.000 0.917 55 R CA 0.521 56.444 56.100 -0.294 0.000 1.073 55 R CB 0.302 30.465 30.300 -0.228 0.000 1.056 55 R HN 0.223 nan 8.270 nan 0.000 0.506 56 T N -2.363 112.067 114.554 -0.207 0.000 2.868 56 T HA 0.157 4.472 4.350 -0.058 0.000 0.292 56 T C 1.467 176.114 174.700 -0.089 0.000 1.028 56 T CA -0.561 61.467 62.100 -0.120 0.000 1.059 56 T CB 1.186 70.000 68.868 -0.091 0.000 0.991 56 T HN -0.018 nan 8.240 nan 0.000 0.531 57 L N 1.773 122.962 121.223 -0.057 0.000 2.191 57 L HA 0.090 4.395 4.340 -0.058 0.000 0.212 57 L C 2.921 179.773 176.870 -0.031 0.000 1.103 57 L CA 1.351 56.164 54.840 -0.045 0.000 0.769 57 L CB -0.930 41.105 42.059 -0.041 0.000 0.908 57 L HN 1.000 nan 8.230 nan 0.000 0.438 58 G N -0.673 108.119 108.800 -0.013 0.000 2.509 58 G HA2 0.051 3.976 3.960 -0.058 0.000 0.218 58 G HA3 0.051 3.976 3.960 -0.058 0.000 0.218 58 G C 1.027 175.964 174.900 0.061 0.000 1.124 58 G CA 0.825 45.936 45.100 0.019 0.000 0.776 58 G HN 0.473 nan 8.290 nan 0.000 0.547 59 A N -0.102 122.745 122.820 0.045 0.000 3.411 59 A HA 0.628 4.913 4.320 -0.058 0.000 0.197 59 A C 1.948 179.563 177.584 0.051 0.000 1.630 59 A CA 0.825 52.925 52.037 0.105 0.000 1.807 59 A CB -0.360 18.649 19.000 0.015 0.000 1.519 59 A HN 0.080 nan 8.150 nan 0.000 0.502 60 S N -0.363 115.327 115.700 -0.017 0.000 2.558 60 S HA 0.423 4.858 4.470 -0.058 0.000 0.217 60 S C 0.932 175.507 174.600 -0.042 0.000 0.975 60 S CA 0.772 58.971 58.200 -0.001 0.000 0.912 60 S CB -0.522 62.689 63.200 0.018 0.000 0.776 60 S HN 1.957 nan 8.310 nan 0.000 0.526 61 G N 2.060 110.813 108.800 -0.079 0.000 2.829 61 G HA2 -0.159 3.766 3.960 -0.058 0.000 0.628 61 G HA3 -0.159 3.766 3.960 -0.058 0.000 0.628 61 G C -3.346 171.507 174.900 -0.078 0.000 1.412 61 G CA -1.276 43.783 45.100 -0.068 0.000 0.864 61 G HN 0.175 nan 8.290 nan 0.000 0.544 62 P HA 0.454 nan 4.420 nan 0.000 0.269 62 P C 0.414 177.692 177.300 -0.036 0.000 1.209 62 P CA 0.679 63.746 63.100 -0.054 0.000 0.776 62 P CB 0.630 32.309 31.700 -0.035 0.000 0.876 63 A N 2.857 125.656 122.820 -0.035 0.000 2.546 63 A HA -0.022 4.263 4.320 -0.058 0.000 0.243 63 A C 0.965 178.560 177.584 0.018 0.000 1.063 63 A CA 0.327 52.363 52.037 -0.001 0.000 0.757 63 A CB -0.398 18.607 19.000 0.008 0.000 0.991 63 A HN 0.613 nan 8.150 nan 0.000 0.503 64 E N 1.227 121.449 120.200 0.037 0.000 2.474 64 E HA 0.355 4.670 4.350 -0.058 0.000 0.195 64 E C 0.684 177.319 176.600 0.059 0.000 1.039 64 E CA 0.531 56.956 56.400 0.041 0.000 0.881 64 E CB 0.271 29.995 29.700 0.039 0.000 0.970 64 E HN 1.202 nan 8.360 nan 0.000 0.486 65 G N 2.226 111.075 108.800 0.082 0.000 2.697 65 G HA2 -0.170 3.755 3.960 -0.058 0.000 0.684 65 G HA3 -0.170 3.755 3.960 -0.058 0.000 0.684 65 G C -0.745 174.247 174.900 0.153 0.000 1.274 65 G CA -0.872 44.289 45.100 0.101 0.000 0.806 65 G HN 0.164 nan 8.290 nan 0.000 0.644 66 R N 0.802 121.405 120.500 0.171 0.000 2.480 66 R HA 0.311 4.616 4.340 -0.058 0.000 0.303 66 R C 0.020 176.456 176.300 0.228 0.000 0.985 66 R CA -0.211 56.020 56.100 0.218 0.000 1.051 66 R CB 0.317 30.671 30.300 0.088 0.000 0.935 66 R HN 0.501 nan 8.270 nan 0.000 0.410 67 V N 5.201 125.326 119.914 0.352 0.000 2.408 67 V HA 0.345 4.429 4.120 -0.058 0.000 0.267 67 V C 0.596 176.989 176.094 0.498 0.000 1.047 67 V CA -0.169 62.350 62.300 0.365 0.000 0.937 67 V CB 0.654 32.676 31.823 0.331 0.000 0.999 67 V HN 0.940 nan 8.190 nan 0.000 0.472 68 A N 5.556 128.559 122.820 0.305 0.000 2.293 68 A HA 0.622 4.906 4.320 -0.058 0.000 0.302 68 A C 0.377 178.001 177.584 0.066 0.000 1.119 68 A CA -0.714 51.472 52.037 0.247 0.000 0.823 68 A CB 0.454 19.515 19.000 0.101 0.000 1.097 68 A HN 0.826 nan 8.150 nan 0.000 0.491 69 R N 0.428 120.854 120.500 -0.123 0.000 2.570 69 R HA 0.325 4.630 4.340 -0.058 0.000 0.277 69 R C 1.242 177.265 176.300 -0.461 0.000 1.039 69 R CA 1.604 57.224 56.100 -0.799 0.000 1.065 69 R CB -0.035 29.957 30.300 -0.513 0.000 0.964 69 R HN 1.721 nan 8.270 nan 0.000 0.428 70 G N 2.219 110.716 108.800 -0.506 0.000 2.179 70 G HA2 -0.330 3.595 3.960 -0.058 0.000 0.260 70 G HA3 -0.330 3.595 3.960 -0.058 0.000 0.260 70 G C -0.003 174.867 174.900 -0.050 0.000 0.977 70 G CA 0.462 45.458 45.100 -0.173 0.000 0.641 70 G HN 0.814 nan 8.290 nan 0.000 0.533 71 S N -0.606 115.089 115.700 -0.009 0.000 2.652 71 S HA 0.652 5.087 4.470 -0.058 0.000 0.270 71 S C 1.187 175.846 174.600 0.097 0.000 1.243 71 S CA 0.221 58.454 58.200 0.055 0.000 0.999 71 S CB 1.787 65.035 63.200 0.079 0.000 0.973 71 S HN 0.100 nan 8.310 nan 0.000 0.544 72 E N 1.180 121.422 120.200 0.069 0.000 2.110 72 E HA -0.095 4.220 4.350 -0.058 0.000 0.193 72 E C 2.047 178.683 176.600 0.060 0.000 0.988 72 E CA 1.035 57.470 56.400 0.058 0.000 0.804 72 E CB -0.204 29.518 29.700 0.037 0.000 0.745 72 E HN 0.639 nan 8.360 nan 0.000 0.458 73 R N -0.346 120.196 120.500 0.070 0.000 2.189 73 R HA -0.039 4.266 4.340 -0.058 0.000 0.218 73 R C 2.203 178.517 176.300 0.025 0.000 1.074 73 R CA 0.404 56.531 56.100 0.046 0.000 0.991 73 R CB -0.380 29.958 30.300 0.062 0.000 0.883 73 R HN 0.135 nan 8.270 nan 0.000 0.457 74 F N 2.348 122.247 119.950 -0.086 0.000 2.171 74 F HA -0.125 4.368 4.527 -0.057 0.000 0.300 74 F C 2.099 177.803 175.800 -0.160 0.000 1.090 74 F CA 1.350 59.243 58.000 -0.178 0.000 1.293 74 F CB 0.042 38.937 39.000 -0.176 0.000 1.013 74 F HN -0.195 nan 8.300 nan 0.000 0.486 75 R N 0.055 120.561 120.500 0.011 0.000 2.200 75 R HA -0.167 4.138 4.340 -0.058 0.000 0.234 75 R C 1.314 177.530 176.300 -0.141 0.000 1.127 75 R CA 1.487 57.558 56.100 -0.048 0.000 0.989 75 R CB -0.448 29.859 30.300 0.011 0.000 0.869 75 R HN 0.313 nan 8.270 nan 0.000 0.459 76 D N 0.138 120.446 120.400 -0.154 0.000 2.333 76 D HA 0.048 4.653 4.640 -0.058 0.000 0.208 76 D C 0.414 176.590 176.300 -0.206 0.000 0.984 76 D CA 0.395 54.313 54.000 -0.138 0.000 0.873 76 D CB 0.178 40.927 40.800 -0.084 0.000 0.935 76 D HN 0.113 nan 8.370 nan 0.000 0.521 77 L N 1.145 122.155 121.223 -0.355 0.000 2.416 77 L HA 0.182 4.487 4.340 -0.058 0.000 0.272 77 L C -0.028 176.611 176.870 -0.386 0.000 1.161 77 L CA -0.203 54.384 54.840 -0.423 0.000 0.845 77 L CB 1.003 42.636 42.059 -0.710 0.000 1.119 77 L HN -0.300 nan 8.230 nan 0.000 0.464 78 V N 3.436 123.188 119.914 -0.269 0.000 2.588 78 V HA 0.369 4.454 4.120 -0.058 0.000 0.304 78 V C -2.174 173.790 176.094 -0.218 0.000 1.042 78 V CA -1.760 60.418 62.300 -0.204 0.000 0.877 78 V CB 1.848 33.598 31.823 -0.121 0.000 0.996 78 V HN 0.623 nan 8.190 nan 0.000 0.425 79 P HA 0.132 nan 4.420 nan 0.000 0.271 79 P C -0.876 176.147 177.300 -0.461 0.000 1.216 79 P CA -0.143 62.720 63.100 -0.394 0.000 0.771 79 P CB 0.728 32.202 31.700 -0.378 0.000 0.864 80 N N 2.675 121.039 118.700 -0.559 0.000 2.437 80 N HA 0.137 4.842 4.740 -0.058 0.000 0.259 80 N C -0.767 174.425 175.510 -0.530 0.000 0.983 80 N CA -0.386 52.458 53.050 -0.343 0.000 0.937 80 N CB 0.148 38.593 38.487 -0.071 0.000 1.122 80 N HN 0.250 nan 8.380 nan 0.000 0.499 81 Y N 1.141 121.418 120.300 -0.038 0.000 2.681 81 Y HA 0.249 4.764 4.550 -0.058 0.000 0.267 81 Y C 0.796 176.749 175.900 0.089 0.000 1.166 81 Y CA -0.787 57.308 58.100 -0.008 0.000 1.209 81 Y CB -0.299 38.147 38.460 -0.024 0.000 1.161 81 Y HN 0.469 nan 8.280 nan 0.000 0.534 82 N N 3.596 122.434 118.700 0.230 0.000 2.315 82 N HA -0.077 4.628 4.740 -0.058 0.000 0.270 82 N C -1.586 174.050 175.510 0.210 0.000 1.329 82 N CA -0.717 52.454 53.050 0.200 0.000 0.860 82 N CB 1.006 39.605 38.487 0.187 0.000 1.095 82 N HN 0.128 nan 8.380 nan 0.000 0.487 83 P HA -0.056 nan 4.420 nan 0.000 0.226 83 P C 0.022 177.388 177.300 0.110 0.000 1.153 83 P CA 0.915 64.095 63.100 0.133 0.000 0.777 83 P CB 0.386 32.143 31.700 0.096 0.000 0.794 84 D N -0.259 120.198 120.400 0.095 0.000 2.349 84 D HA 0.086 4.691 4.640 -0.058 0.000 0.224 84 D C 0.912 177.237 176.300 0.042 0.000 1.029 84 D CA 0.480 54.520 54.000 0.066 0.000 0.879 84 D CB 0.295 41.129 40.800 0.057 0.000 0.906 84 D HN 0.315 nan 8.370 nan 0.000 0.528 85 I N 1.443 122.044 120.570 0.052 0.000 2.441 85 I HA 0.184 4.319 4.170 -0.058 0.000 0.295 85 I C -0.011 176.057 176.117 -0.083 0.000 0.994 85 I CA -0.839 60.404 61.300 -0.095 0.000 1.144 85 I CB 2.355 40.201 38.000 -0.256 0.000 1.314 85 I HN -0.330 nan 8.210 nan 0.000 0.445 86 I N 5.734 126.203 120.570 -0.170 0.000 2.315 86 I HA 0.268 4.403 4.170 -0.058 0.000 0.291 86 I C -0.507 175.483 176.117 -0.212 0.000 1.006 86 I CA -0.115 61.140 61.300 -0.074 0.000 1.265 86 I CB 0.357 38.328 38.000 -0.049 0.000 1.387 86 I HN 0.343 nan 8.210 nan 0.000 0.475 87 F N 5.617 125.583 119.950 0.027 0.000 2.415 87 F HA 0.311 4.805 4.527 -0.055 0.000 0.348 87 F C 1.504 177.319 175.800 0.026 0.000 1.119 87 F CA -0.492 57.522 58.000 0.023 0.000 1.069 87 F CB 1.564 40.578 39.000 0.023 0.000 1.124 87 F HN 0.459 nan 8.300 nan 0.000 0.472 88 K N 1.393 121.883 120.400 0.150 0.000 2.026 88 K HA -0.215 4.070 4.320 -0.058 0.000 0.208 88 K C 0.363 177.034 176.600 0.118 0.000 1.048 88 K CA 1.722 58.068 56.287 0.099 0.000 0.929 88 K CB -0.114 32.419 32.500 0.055 0.000 0.713 88 K HN 0.751 nan 8.250 nan 0.000 0.439 89 D N 0.678 121.166 120.400 0.146 0.000 2.704 89 D HA -0.157 4.448 4.640 -0.058 0.000 0.232 89 D C 0.724 177.073 176.300 0.082 0.000 1.183 89 D CA 0.972 55.045 54.000 0.122 0.000 0.647 89 D CB -0.698 40.177 40.800 0.125 0.000 1.013 89 D HN 0.609 nan 8.370 nan 0.000 0.415 90 E N 0.115 120.351 120.200 0.062 0.000 2.409 90 E HA -0.196 4.119 4.350 -0.058 0.000 0.198 90 E C 1.267 177.887 176.600 0.033 0.000 1.024 90 E CA 1.073 57.495 56.400 0.037 0.000 0.861 90 E CB -0.117 29.592 29.700 0.015 0.000 0.788 90 E HN 0.534 nan 8.360 nan 0.000 0.521 91 E N 1.412 121.639 120.200 0.047 0.000 2.204 91 E HA -0.091 4.224 4.350 -0.058 0.000 0.195 91 E C 0.160 176.793 176.600 0.056 0.000 0.990 91 E CA 0.622 57.052 56.400 0.050 0.000 0.821 91 E CB -0.245 29.497 29.700 0.070 0.000 0.750 91 E HN 0.251 nan 8.360 nan 0.000 0.477 92 N N -0.246 118.491 118.700 0.062 0.000 2.725 92 N HA -0.182 4.523 4.740 -0.058 0.000 0.251 92 N C -0.027 175.526 175.510 0.072 0.000 1.031 92 N CA 1.171 54.259 53.050 0.063 0.000 0.720 92 N CB -1.632 36.885 38.487 0.049 0.000 0.930 92 N HN 0.350 nan 8.380 nan 0.000 0.543 93 S N -3.462 112.292 115.700 0.090 0.000 2.684 93 S HA 0.406 4.841 4.470 -0.058 0.000 0.268 93 S C 1.342 176.023 174.600 0.136 0.000 1.075 93 S CA 0.974 59.242 58.200 0.113 0.000 1.184 93 S CB 1.056 64.333 63.200 0.129 0.000 1.129 93 S HN 1.003 nan 8.310 nan 0.000 0.630 94 G N 1.513 110.379 108.800 0.110 0.000 2.184 94 G HA2 -0.304 3.621 3.960 -0.058 0.000 0.264 94 G HA3 -0.304 3.621 3.960 -0.058 0.000 0.264 94 G C 1.193 176.158 174.900 0.108 0.000 0.975 94 G CA 0.557 45.702 45.100 0.076 0.000 0.642 94 G HN 1.342 nan 8.290 nan 0.000 0.536 95 A N 0.705 123.657 122.820 0.221 0.000 1.873 95 A HA -0.042 4.243 4.320 -0.058 0.000 0.218 95 A C 1.981 179.755 177.584 0.316 0.000 1.193 95 A CA 2.372 54.648 52.037 0.399 0.000 0.629 95 A CB -0.518 18.690 19.000 0.346 0.000 0.826 95 A HN 0.413 nan 8.150 nan 0.000 0.447 96 D N -0.698 119.830 120.400 0.213 0.000 2.311 96 D HA -0.112 4.493 4.640 -0.058 0.000 0.212 96 D C 1.935 178.342 176.300 0.179 0.000 0.972 96 D CA 0.862 55.009 54.000 0.246 0.000 0.887 96 D CB -0.308 40.669 40.800 0.296 0.000 0.915 96 D HN 0.496 nan 8.370 nan 0.000 0.497 97 R N -0.400 120.006 120.500 -0.156 0.000 2.240 97 R HA 0.152 4.457 4.340 -0.058 0.000 0.203 97 R C 0.563 176.704 176.300 -0.265 0.000 1.011 97 R CA 0.051 55.816 56.100 -0.558 0.000 1.007 97 R CB 0.273 30.041 30.300 -0.887 0.000 0.911 97 R HN 0.123 nan 8.270 nan 0.000 0.468 98 L N 2.492 123.665 121.223 -0.083 0.000 2.276 98 L HA 0.373 4.678 4.340 -0.058 0.000 0.286 98 L C -0.026 176.817 176.870 -0.045 0.000 1.061 98 L CA -0.156 54.599 54.840 -0.143 0.000 0.807 98 L CB 1.093 43.006 42.059 -0.244 0.000 1.177 98 L HN 0.084 nan 8.230 nan 0.000 0.429 99 M N 1.173 120.710 119.600 -0.106 0.000 2.682 99 M HA 0.473 4.918 4.480 -0.058 0.000 0.272 99 M C -0.452 175.806 176.300 -0.070 0.000 1.232 99 M CA -0.864 54.420 55.300 -0.026 0.000 0.849 99 M CB 1.963 34.594 32.600 0.052 0.000 1.695 99 M HN 0.396 nan 8.290 nan 0.000 0.481 100 T N -1.871 112.665 114.554 -0.030 0.000 2.813 100 T HA 0.254 4.568 4.350 -0.058 0.000 0.297 100 T C 0.808 175.486 174.700 -0.036 0.000 1.036 100 T CA -0.285 61.789 62.100 -0.043 0.000 1.044 100 T CB 0.877 69.736 68.868 -0.015 0.000 0.993 100 T HN 0.714 nan 8.240 nan 0.000 0.535 101 E N 0.493 120.668 120.200 -0.043 0.000 2.085 101 E HA -0.179 4.136 4.350 -0.058 0.000 0.194 101 E C 2.201 178.779 176.600 -0.037 0.000 0.994 101 E CA 1.233 57.611 56.400 -0.037 0.000 0.801 101 E CB -0.287 29.392 29.700 -0.035 0.000 0.743 101 E HN 0.749 nan 8.360 nan 0.000 0.453 102 R N 0.301 120.779 120.500 -0.035 0.000 2.081 102 R HA -0.123 4.181 4.340 -0.058 0.000 0.235 102 R C 2.567 178.816 176.300 -0.085 0.000 1.131 102 R CA 1.601 57.669 56.100 -0.053 0.000 0.960 102 R CB -0.568 29.712 30.300 -0.033 0.000 0.856 102 R HN 0.233 nan 8.270 nan 0.000 0.436 103 C N 0.972 120.253 119.300 -0.031 0.000 2.446 103 C HA -0.040 4.385 4.460 -0.058 0.000 0.277 103 C C 2.697 177.688 174.990 0.002 0.000 1.275 103 C CA 1.054 60.080 59.018 0.015 0.000 1.727 103 C CB -0.792 27.013 27.740 0.110 0.000 2.010 103 C HN 0.557 nan 8.230 nan 0.000 0.486 104 K N 0.284 120.685 120.400 0.002 0.000 2.032 104 K HA -0.173 4.112 4.320 -0.058 0.000 0.209 104 K C 2.001 178.591 176.600 -0.017 0.000 1.048 104 K CA 1.713 58.009 56.287 0.014 0.000 0.927 104 K CB -0.335 32.164 32.500 -0.001 0.000 0.712 104 K HN 0.462 nan 8.250 nan 0.000 0.441 105 E N 0.698 120.863 120.200 -0.059 0.000 2.077 105 E HA -0.176 4.139 4.350 -0.058 0.000 0.193 105 E C 2.222 178.748 176.600 -0.123 0.000 0.989 105 E CA 1.282 57.638 56.400 -0.074 0.000 0.800 105 E CB -0.074 29.580 29.700 -0.077 0.000 0.746 105 E HN 0.351 nan 8.360 nan 0.000 0.452 106 R N 0.109 120.454 120.500 -0.257 0.000 2.073 106 R HA -0.010 4.295 4.340 -0.058 0.000 0.229 106 R C 2.484 178.639 176.300 -0.242 0.000 1.120 106 R CA 0.625 56.438 56.100 -0.478 0.000 0.967 106 R CB -0.416 29.162 30.300 -1.203 0.000 0.862 106 R HN -0.011 nan 8.270 nan 0.000 0.436 107 V N 1.785 121.697 119.914 -0.004 0.000 2.427 107 V HA -0.227 3.858 4.120 -0.058 0.000 0.248 107 V C 1.278 177.443 176.094 0.118 0.000 1.051 107 V CA 1.784 64.230 62.300 0.242 0.000 1.048 107 V CB -0.330 31.665 31.823 0.286 0.000 0.666 107 V HN 0.347 nan 8.190 nan 0.000 0.456 108 N N 0.800 119.537 118.700 0.063 0.000 2.188 108 N HA -0.078 4.627 4.740 -0.058 0.000 0.184 108 N C 1.803 177.333 175.510 0.034 0.000 1.018 108 N CA 1.618 54.697 53.050 0.050 0.000 0.858 108 N CB -0.578 37.931 38.487 0.037 0.000 0.989 108 N HN 0.544 nan 8.380 nan 0.000 0.426 109 A N 0.800 123.627 122.820 0.011 0.000 1.930 109 A HA -0.045 4.240 4.320 -0.058 0.000 0.217 109 A C 2.167 179.771 177.584 0.034 0.000 1.175 109 A CA 0.822 52.862 52.037 0.005 0.000 0.627 109 A CB -0.629 18.353 19.000 -0.030 0.000 0.815 109 A HN 0.217 nan 8.150 nan 0.000 0.443 110 L N -0.139 121.130 121.223 0.078 0.000 2.083 110 L HA -0.031 4.274 4.340 -0.058 0.000 0.209 110 L C 2.626 179.542 176.870 0.077 0.000 1.083 110 L CA 2.014 56.920 54.840 0.110 0.000 0.752 110 L CB -0.877 41.313 42.059 0.218 0.000 0.899 110 L HN 0.344 nan 8.230 nan 0.000 0.433 111 A N -0.283 122.577 122.820 0.066 0.000 1.908 111 A HA -0.210 4.075 4.320 -0.058 0.000 0.218 111 A C 2.288 179.900 177.584 0.047 0.000 1.181 111 A CA 2.217 54.283 52.037 0.049 0.000 0.627 111 A CB -0.849 18.177 19.000 0.042 0.000 0.818 111 A HN 0.505 nan 8.150 nan 0.000 0.445 112 I N -0.481 120.111 120.570 0.037 0.000 2.252 112 I HA -0.239 3.896 4.170 -0.058 0.000 0.245 112 I C 2.942 179.067 176.117 0.013 0.000 1.102 112 I CA 0.971 62.285 61.300 0.024 0.000 1.385 112 I CB -0.253 37.756 38.000 0.015 0.000 1.064 112 I HN 0.354 nan 8.210 nan 0.000 0.414 113 A N 0.252 123.077 122.820 0.009 0.000 1.898 113 A HA -0.137 4.148 4.320 -0.058 0.000 0.216 113 A C 2.424 179.985 177.584 -0.039 0.000 1.181 113 A CA 1.531 53.552 52.037 -0.026 0.000 0.620 113 A CB -0.910 18.076 19.000 -0.023 0.000 0.819 113 A HN 0.225 nan 8.150 nan 0.000 0.442 114 V N 0.001 119.942 119.914 0.045 0.000 2.343 114 V HA -0.341 3.744 4.120 -0.058 0.000 0.247 114 V C 2.646 178.843 176.094 0.172 0.000 1.051 114 V CA 2.348 64.750 62.300 0.170 0.000 1.036 114 V CB -0.706 31.262 31.823 0.243 0.000 0.654 114 V HN 0.590 nan 8.190 nan 0.000 0.451 115 M N 0.005 119.667 119.600 0.102 0.000 2.149 115 M HA -0.174 4.271 4.480 -0.058 0.000 0.261 115 M C 1.962 178.286 176.300 0.040 0.000 1.064 115 M CA 1.680 57.031 55.300 0.085 0.000 1.102 115 M CB -0.519 32.115 32.600 0.056 0.000 1.369 115 M HN 0.382 nan 8.290 nan 0.000 0.408 116 N N -0.116 118.573 118.700 -0.018 0.000 2.333 116 N HA -0.062 4.643 4.740 -0.058 0.000 0.178 116 N C 1.497 176.924 175.510 -0.140 0.000 1.018 116 N CA 0.974 53.988 53.050 -0.060 0.000 0.882 116 N CB -0.205 38.243 38.487 -0.066 0.000 0.984 116 N HN 0.236 nan 8.380 nan 0.000 0.434 117 M N -0.664 118.777 119.600 -0.266 0.000 2.123 117 M HA 0.016 4.461 4.480 -0.058 0.000 0.263 117 M C -0.499 175.440 176.300 -0.602 0.000 1.069 117 M CA 1.120 56.057 55.300 -0.605 0.000 1.133 117 M CB 0.179 32.115 32.600 -1.108 0.000 1.356 117 M HN 0.018 nan 8.290 nan 0.000 0.415 118 W N 2.438 123.740 121.300 0.003 0.000 2.391 118 W HA 0.394 5.057 4.660 0.006 0.000 0.312 118 W C -2.421 174.100 176.519 0.004 0.000 1.003 118 W CA -2.404 54.943 57.345 0.004 0.000 1.375 118 W CB -0.197 29.267 29.460 0.007 0.000 1.253 118 W HN 0.058 nan 8.180 nan 0.000 0.416 119 P HA 0.010 nan 4.420 nan 0.000 0.264 119 P C 1.063 178.431 177.300 0.115 0.000 1.183 119 P CA 1.451 64.618 63.100 0.111 0.000 0.763 119 P CB 0.796 32.538 31.700 0.070 0.000 0.807 120 G N 1.243 110.096 108.800 0.088 0.000 2.212 120 G HA2 -0.220 3.705 3.960 -0.058 0.000 0.266 120 G HA3 -0.220 3.705 3.960 -0.058 0.000 0.266 120 G C 0.018 174.961 174.900 0.073 0.000 0.978 120 G CA 0.134 45.276 45.100 0.069 0.000 0.632 120 G HN 0.562 nan 8.290 nan 0.000 0.537 121 V N 1.757 121.739 119.914 0.114 0.000 2.539 121 V HA 0.708 4.793 4.120 -0.058 0.000 0.292 121 V C 0.716 176.875 176.094 0.109 0.000 1.045 121 V CA -0.667 61.693 62.300 0.100 0.000 0.945 121 V CB 1.520 33.414 31.823 0.119 0.000 0.993 121 V HN 0.406 nan 8.190 nan 0.000 0.464 122 R N 2.259 122.795 120.500 0.060 0.000 2.919 122 R HA 0.608 4.913 4.340 -0.058 0.000 0.260 122 R C -1.096 175.215 176.300 0.018 0.000 1.067 122 R CA -1.152 54.977 56.100 0.048 0.000 1.003 122 R CB 1.848 32.162 30.300 0.023 0.000 1.192 122 R HN 0.497 nan 8.270 nan 0.000 0.488 123 L N 1.344 122.567 121.223 -0.001 0.000 2.426 123 L HA 0.246 4.551 4.340 -0.058 0.000 0.271 123 L C -0.101 176.688 176.870 -0.136 0.000 1.169 123 L CA 0.538 55.344 54.840 -0.056 0.000 0.836 123 L CB 0.362 42.388 42.059 -0.055 0.000 1.112 123 L HN 0.516 nan 8.230 nan 0.000 0.465 124 R N 3.650 124.047 120.500 -0.172 0.000 2.513 124 R HA 0.632 4.937 4.340 -0.058 0.000 0.301 124 R C -1.866 174.281 176.300 -0.254 0.000 0.968 124 R CA -0.716 55.258 56.100 -0.210 0.000 0.872 124 R CB 1.505 31.727 30.300 -0.131 0.000 1.177 124 R HN 0.536 nan 8.270 nan 0.000 0.444 125 V N 4.307 124.004 119.914 -0.362 0.000 2.407 125 V HA 0.189 4.274 4.120 -0.058 0.000 0.278 125 V C 1.151 177.186 176.094 -0.098 0.000 1.037 125 V CA -0.166 61.980 62.300 -0.256 0.000 0.900 125 V CB 1.394 33.008 31.823 -0.348 0.000 0.983 125 V HN 1.051 nan 8.190 nan 0.000 0.459 126 T N 0.659 115.174 114.554 -0.064 0.000 3.014 126 T HA 0.244 4.559 4.350 -0.058 0.000 0.250 126 T C 0.348 175.050 174.700 0.003 0.000 1.060 126 T CA 0.096 62.180 62.100 -0.027 0.000 1.040 126 T CB 0.423 69.258 68.868 -0.055 0.000 0.971 126 T HN 0.526 nan 8.240 nan 0.000 0.497 127 E N -0.778 119.432 120.200 0.016 0.000 2.335 127 E HA 0.628 4.943 4.350 -0.058 0.000 0.280 127 E C -0.119 176.581 176.600 0.167 0.000 0.918 127 E CA -0.354 56.077 56.400 0.051 0.000 0.765 127 E CB 1.470 31.113 29.700 -0.095 0.000 1.218 127 E HN 0.181 nan 8.360 nan 0.000 0.425 128 G N 2.191 111.137 108.800 0.244 0.000 3.259 128 G HA2 0.160 4.085 3.960 -0.058 0.000 0.193 128 G HA3 0.160 4.085 3.960 -0.058 0.000 0.193 128 G C -1.129 174.009 174.900 0.397 0.000 1.457 128 G CA -0.494 44.799 45.100 0.322 0.000 0.771 128 G HN 0.474 nan 8.290 nan 0.000 0.765 129 W N 2.303 123.717 121.300 0.189 0.000 2.253 129 W HA 0.550 5.174 4.660 -0.061 0.000 0.322 129 W C -1.042 175.625 176.519 0.247 0.000 1.342 129 W CA -0.262 57.206 57.345 0.206 0.000 1.218 129 W CB 0.958 30.509 29.460 0.151 0.000 1.205 129 W HN 0.265 nan 8.180 nan 0.000 0.551 130 D N 4.373 124.474 120.400 -0.498 0.000 2.481 130 D HA 0.111 4.716 4.640 -0.058 0.000 0.246 130 D C -0.032 175.801 176.300 -0.779 0.000 1.109 130 D CA -0.284 53.493 54.000 -0.372 0.000 0.845 130 D CB 1.481 42.409 40.800 0.212 0.000 1.160 130 D HN 0.622 nan 8.370 nan 0.000 0.534 131 E N 2.394 122.063 120.200 -0.886 0.000 2.476 131 E HA 0.040 4.355 4.350 -0.058 0.000 0.196 131 E C 0.063 176.446 176.600 -0.361 0.000 1.029 131 E CA 0.061 56.066 56.400 -0.659 0.000 0.896 131 E CB 0.520 29.873 29.700 -0.577 0.000 1.012 131 E HN 0.453 nan 8.360 nan 0.000 0.475 132 D N -0.350 119.862 120.400 -0.313 0.000 2.429 132 D HA 0.097 4.702 4.640 -0.058 0.000 0.242 132 D C 0.950 176.976 176.300 -0.456 0.000 1.076 132 D CA 1.302 55.100 54.000 -0.337 0.000 0.955 132 D CB 0.288 40.906 40.800 -0.303 0.000 1.076 132 D HN 0.195 nan 8.370 nan 0.000 0.448 133 G N 0.327 108.860 108.800 -0.445 0.000 2.511 133 G HA2 -0.118 3.807 3.960 -0.058 0.000 0.205 133 G HA3 -0.118 3.807 3.960 -0.058 0.000 0.205 133 G C -0.455 174.289 174.900 -0.261 0.000 1.098 133 G CA -0.558 44.359 45.100 -0.305 0.000 0.812 133 G HN 0.285 nan 8.290 nan 0.000 0.497 134 H N 0.381 119.414 119.070 -0.061 0.000 2.567 134 H HA 0.297 4.818 4.556 -0.059 0.000 0.294 134 H C 1.166 176.188 175.328 -0.511 0.000 1.050 134 H CA 0.236 56.113 56.048 -0.285 0.000 1.168 134 H CB 0.321 29.870 29.762 -0.354 0.000 1.422 134 H HN 0.559 nan 8.280 nan 0.000 0.562 135 H N -0.732 118.452 119.070 0.189 0.000 3.024 135 H HA 0.602 5.124 4.556 -0.058 0.000 0.305 135 H C 0.220 175.603 175.328 0.092 0.000 1.506 135 H CA -0.842 55.249 56.048 0.071 0.000 1.324 135 H CB 0.833 30.533 29.762 -0.102 0.000 1.925 135 H HN 0.238 nan 8.280 nan 0.000 0.661 136 A N 0.381 123.296 122.820 0.159 0.000 2.327 136 A HA 0.106 4.391 4.320 -0.058 0.000 0.255 136 A C 0.475 178.138 177.584 0.131 0.000 1.099 136 A CA -0.232 51.866 52.037 0.102 0.000 0.801 136 A CB 0.057 19.084 19.000 0.045 0.000 1.062 136 A HN 0.672 nan 8.150 nan 0.000 0.496 137 Q N -0.421 119.455 119.800 0.126 0.000 2.432 137 Q HA 0.094 4.399 4.340 -0.058 0.000 0.264 137 Q C -0.425 175.632 176.000 0.096 0.000 1.035 137 Q CA 0.477 56.375 55.803 0.158 0.000 0.908 137 Q CB 0.237 29.030 28.738 0.092 0.000 1.280 137 Q HN 0.737 nan 8.270 nan 0.000 0.455 138 D N 0.816 121.301 120.400 0.141 0.000 2.860 138 D HA -0.192 4.413 4.640 -0.058 0.000 0.229 138 D C -0.574 175.699 176.300 -0.046 0.000 1.169 138 D CA 1.155 55.199 54.000 0.073 0.000 0.737 138 D CB -1.007 39.805 40.800 0.020 0.000 1.080 138 D HN 0.449 nan 8.370 nan 0.000 0.424 139 S N -0.445 115.137 115.700 -0.196 0.000 2.558 139 S HA 0.041 4.476 4.470 -0.058 0.000 0.293 139 S C 1.679 176.092 174.600 -0.311 0.000 1.292 139 S CA -0.350 57.612 58.200 -0.398 0.000 1.063 139 S CB 0.535 63.231 63.200 -0.840 0.000 0.831 139 S HN 0.295 nan 8.310 nan 0.000 0.499 140 L N 4.743 125.852 121.223 -0.190 0.000 2.478 140 L HA -0.008 4.297 4.340 -0.058 0.000 0.223 140 L C 2.048 178.836 176.870 -0.136 0.000 1.140 140 L CA 0.449 55.222 54.840 -0.111 0.000 0.842 140 L CB -0.547 41.472 42.059 -0.067 0.000 0.953 140 L HN 0.799 nan 8.230 nan 0.000 0.452 141 H N -0.519 118.437 119.070 -0.190 0.000 2.422 141 H HA -0.177 4.343 4.556 -0.059 0.000 0.298 141 H C 1.661 177.028 175.328 0.066 0.000 1.098 141 H CA 1.448 57.402 56.048 -0.157 0.000 1.315 141 H CB -0.047 29.425 29.762 -0.484 0.000 1.382 141 H HN 0.348 nan 8.280 nan 0.000 0.523 142 Y N 0.896 121.291 120.300 0.158 0.000 2.632 142 Y HA -0.007 4.509 4.550 -0.057 0.000 0.301 142 Y C 1.290 177.386 175.900 0.327 0.000 1.172 142 Y CA 0.233 58.422 58.100 0.148 0.000 1.328 142 Y CB -0.062 38.462 38.460 0.106 0.000 1.016 142 Y HN 0.365 nan 8.280 nan 0.000 0.529 143 E N -1.708 118.750 120.200 0.429 0.000 2.676 143 E HA 0.291 4.606 4.350 -0.058 0.000 0.222 143 E C 1.332 178.091 176.600 0.264 0.000 0.968 143 E CA 0.333 56.934 56.400 0.334 0.000 1.090 143 E CB 0.746 30.557 29.700 0.185 0.000 1.066 143 E HN 0.282 nan 8.360 nan 0.000 0.496 144 G N 2.589 111.612 108.800 0.371 0.000 2.153 144 G HA2 -0.351 3.574 3.960 -0.058 0.000 0.252 144 G HA3 -0.351 3.574 3.960 -0.058 0.000 0.252 144 G C 0.808 175.777 174.900 0.115 0.000 0.994 144 G CA 0.449 45.682 45.100 0.221 0.000 0.698 144 G HN 0.243 nan 8.290 nan 0.000 0.521 145 R N -0.290 120.263 120.500 0.088 0.000 2.432 145 R HA 0.598 4.903 4.340 -0.058 0.000 0.260 145 R C 0.837 177.132 176.300 -0.010 0.000 0.935 145 R CA 0.760 56.888 56.100 0.045 0.000 1.080 145 R CB 0.758 31.082 30.300 0.040 0.000 1.155 145 R HN 0.702 nan 8.270 nan 0.000 0.531 146 A N 0.875 123.629 122.820 -0.109 0.000 2.515 146 A HA 0.727 5.012 4.320 -0.058 0.000 0.298 146 A C -1.388 176.014 177.584 -0.304 0.000 1.059 146 A CA -0.662 51.157 52.037 -0.363 0.000 0.698 146 A CB 1.442 20.001 19.000 -0.734 0.000 1.289 146 A HN 0.095 nan 8.150 nan 0.000 0.404 147 L N 1.120 122.159 121.223 -0.307 0.000 2.409 147 L HA 0.483 4.788 4.340 -0.058 0.000 0.262 147 L C -1.407 175.415 176.870 -0.081 0.000 0.992 147 L CA -1.032 53.768 54.840 -0.067 0.000 0.817 147 L CB 2.450 44.459 42.059 -0.085 0.000 1.350 147 L HN 0.566 nan 8.230 nan 0.000 0.411 148 D N 3.298 123.730 120.400 0.053 0.000 2.232 148 D HA 0.613 5.218 4.640 -0.058 0.000 0.242 148 D C -0.434 175.792 176.300 -0.124 0.000 1.093 148 D CA 0.035 53.989 54.000 -0.078 0.000 0.845 148 D CB 2.037 42.663 40.800 -0.291 0.000 1.124 148 D HN 0.421 nan 8.370 nan 0.000 0.467 149 I N -1.426 119.054 120.570 -0.149 0.000 2.785 149 I HA 0.758 4.893 4.170 -0.058 0.000 0.302 149 I C -0.169 175.754 176.117 -0.324 0.000 1.069 149 I CA -0.757 60.412 61.300 -0.219 0.000 1.045 149 I CB 2.542 40.396 38.000 -0.244 0.000 1.236 149 I HN 0.280 nan 8.210 nan 0.000 0.429 150 T N -0.337 113.995 114.554 -0.370 0.000 2.778 150 T HA 0.591 4.906 4.350 -0.058 0.000 0.293 150 T C -0.049 174.449 174.700 -0.336 0.000 1.144 150 T CA -0.346 61.389 62.100 -0.610 0.000 1.010 150 T CB 1.422 70.060 68.868 -0.383 0.000 1.325 150 T HN 0.901 nan 8.240 nan 0.000 0.515 151 T N -0.386 114.032 114.554 -0.227 0.000 2.882 151 T HA 0.385 4.699 4.350 -0.058 0.000 0.287 151 T C 1.701 176.360 174.700 -0.067 0.000 1.014 151 T CA -0.048 61.979 62.100 -0.122 0.000 1.049 151 T CB 0.908 69.646 68.868 -0.216 0.000 1.001 151 T HN 1.003 nan 8.240 nan 0.000 0.525 152 S N 0.742 116.406 115.700 -0.060 0.000 2.382 152 S HA -0.173 4.262 4.470 -0.058 0.000 0.228 152 S C 1.421 176.005 174.600 -0.026 0.000 1.027 152 S CA 1.104 59.281 58.200 -0.037 0.000 0.991 152 S CB -0.755 62.432 63.200 -0.022 0.000 0.823 152 S HN 0.915 nan 8.310 nan 0.000 0.469 153 D N 1.168 121.542 120.400 -0.043 0.000 2.363 153 D HA -0.071 4.534 4.640 -0.058 0.000 0.226 153 D C 0.637 176.920 176.300 -0.029 0.000 1.020 153 D CA 0.075 54.048 54.000 -0.045 0.000 0.892 153 D CB -0.881 39.872 40.800 -0.077 0.000 0.900 153 D HN 0.480 nan 8.370 nan 0.000 0.531 154 R N -0.161 120.352 120.500 0.021 0.000 3.516 154 R HA -0.189 4.115 4.340 -0.058 0.000 0.271 154 R C -0.726 175.564 176.300 -0.016 0.000 1.098 154 R CA 0.879 57.040 56.100 0.101 0.000 0.732 154 R CB -2.264 28.076 30.300 0.066 0.000 1.152 154 R HN 0.247 nan 8.270 nan 0.000 0.455 155 D N 0.608 120.950 120.400 -0.097 0.000 2.374 155 D HA 0.076 4.681 4.640 -0.058 0.000 0.240 155 D C 1.096 177.054 176.300 -0.570 0.000 1.229 155 D CA -0.218 53.627 54.000 -0.257 0.000 0.895 155 D CB 0.612 41.261 40.800 -0.252 0.000 1.046 155 D HN 0.189 nan 8.370 nan 0.000 0.498 156 R N 2.764 122.805 120.500 -0.765 0.000 2.237 156 R HA -0.024 4.281 4.340 -0.058 0.000 0.219 156 R C 0.985 176.822 176.300 -0.772 0.000 1.080 156 R CA 0.402 55.681 56.100 -1.367 0.000 0.995 156 R CB -0.001 29.845 30.300 -0.756 0.000 0.875 156 R HN 0.449 nan 8.270 nan 0.000 0.462 157 N N 1.176 119.619 118.700 -0.428 0.000 2.573 157 N HA -0.095 4.610 4.740 -0.058 0.000 0.187 157 N C 0.841 176.258 175.510 -0.154 0.000 1.107 157 N CA 0.909 53.828 53.050 -0.218 0.000 0.918 157 N CB 0.166 38.563 38.487 -0.150 0.000 0.966 157 N HN 0.335 nan 8.380 nan 0.000 0.448 158 K N -0.431 119.832 120.400 -0.229 0.000 2.367 158 K HA 0.090 4.375 4.320 -0.058 0.000 0.194 158 K C 0.808 177.458 176.600 0.084 0.000 1.027 158 K CA -0.020 56.190 56.287 -0.128 0.000 1.075 158 K CB 0.246 32.387 32.500 -0.600 0.000 0.845 158 K HN 0.062 nan 8.250 nan 0.000 0.529 159 Y N 0.672 120.856 120.300 -0.193 0.000 2.314 159 Y HA 0.003 4.516 4.550 -0.061 0.000 0.293 159 Y C 2.428 178.012 175.900 -0.527 0.000 1.129 159 Y CA 0.583 58.486 58.100 -0.328 0.000 1.201 159 Y CB -1.064 37.196 38.460 -0.335 0.000 0.999 159 Y HN 0.089 nan 8.280 nan 0.000 0.541 160 G N 0.010 108.651 108.800 -0.265 0.000 2.418 160 G HA2 -0.248 3.677 3.960 -0.058 0.000 0.217 160 G HA3 -0.248 3.677 3.960 -0.058 0.000 0.217 160 G C 1.735 176.614 174.900 -0.035 0.000 1.158 160 G CA 0.989 45.976 45.100 -0.190 0.000 0.771 160 G HN 0.361 nan 8.290 nan 0.000 0.545 161 L N 0.063 121.338 121.223 0.087 0.000 2.109 161 L HA 0.186 4.491 4.340 -0.058 0.000 0.207 161 L C 2.491 179.467 176.870 0.177 0.000 1.086 161 L CA 1.245 56.179 54.840 0.157 0.000 0.760 161 L CB -0.573 41.654 42.059 0.280 0.000 0.910 161 L HN 0.178 nan 8.230 nan 0.000 0.437 162 L N 0.077 121.442 121.223 0.237 0.000 2.042 162 L HA -0.159 4.146 4.340 -0.058 0.000 0.210 162 L C 2.514 179.384 176.870 0.001 0.000 1.076 162 L CA 2.169 57.102 54.840 0.155 0.000 0.749 162 L CB -1.076 41.008 42.059 0.042 0.000 0.893 162 L HN 0.296 nan 8.230 nan 0.000 0.432 163 A N -0.489 122.276 122.820 -0.091 0.000 1.902 163 A HA -0.259 4.026 4.320 -0.058 0.000 0.217 163 A C 2.428 179.995 177.584 -0.028 0.000 1.181 163 A CA 1.851 53.825 52.037 -0.105 0.000 0.623 163 A CB -0.627 18.276 19.000 -0.161 0.000 0.818 163 A HN 0.491 nan 8.150 nan 0.000 0.443 164 R N 0.173 120.671 120.500 -0.004 0.000 2.075 164 R HA 0.031 4.336 4.340 -0.058 0.000 0.232 164 R C 1.829 178.143 176.300 0.024 0.000 1.126 164 R CA 1.579 57.688 56.100 0.015 0.000 0.963 164 R CB -0.960 29.351 30.300 0.017 0.000 0.858 164 R HN 0.493 nan 8.270 nan 0.000 0.435 165 L N 0.071 121.310 121.223 0.026 0.000 2.079 165 L HA -0.128 4.177 4.340 -0.058 0.000 0.210 165 L C 2.491 179.406 176.870 0.075 0.000 1.081 165 L CA 1.429 56.287 54.840 0.031 0.000 0.752 165 L CB -0.697 41.375 42.059 0.022 0.000 0.896 165 L HN 0.361 nan 8.230 nan 0.000 0.433 166 A N -0.378 122.491 122.820 0.081 0.000 1.933 166 A HA -0.152 4.133 4.320 -0.058 0.000 0.218 166 A C 2.334 180.067 177.584 0.249 0.000 1.175 166 A CA 1.782 53.928 52.037 0.182 0.000 0.628 166 A CB -0.770 18.219 19.000 -0.018 0.000 0.814 166 A HN 0.206 nan 8.150 nan 0.000 0.444 167 V N 0.344 120.335 119.914 0.128 0.000 2.295 167 V HA -0.198 3.887 4.120 -0.058 0.000 0.246 167 V C 2.430 178.581 176.094 0.096 0.000 1.049 167 V CA 2.093 64.463 62.300 0.116 0.000 1.024 167 V CB -0.682 31.180 31.823 0.065 0.000 0.648 167 V HN 0.518 nan 8.190 nan 0.000 0.447 168 E N 0.303 120.544 120.200 0.068 0.000 2.274 168 E HA -0.040 4.275 4.350 -0.058 0.000 0.194 168 E C 2.149 178.769 176.600 0.033 0.000 0.996 168 E CA 1.153 57.576 56.400 0.038 0.000 0.840 168 E CB -0.375 29.335 29.700 0.017 0.000 0.772 168 E HN 0.587 nan 8.360 nan 0.000 0.491 169 A N 0.119 122.978 122.820 0.064 0.000 2.167 169 A HA 0.252 4.537 4.320 -0.058 0.000 0.214 169 A C 1.649 179.199 177.584 -0.057 0.000 1.151 169 A CA 1.126 53.178 52.037 0.026 0.000 0.735 169 A CB -0.106 18.954 19.000 0.101 0.000 0.802 169 A HN 0.270 nan 8.150 nan 0.000 0.467 170 G N -2.193 106.603 108.800 -0.007 0.000 2.138 170 G HA2 -0.182 3.742 3.960 -0.058 0.000 0.193 170 G HA3 -0.182 3.742 3.960 -0.058 0.000 0.193 170 G C -0.084 174.774 174.900 -0.069 0.000 0.998 170 G CA -0.258 44.817 45.100 -0.041 0.000 0.668 170 G HN 0.242 nan 8.290 nan 0.000 0.516 171 F N 1.455 121.428 119.950 0.037 0.000 2.518 171 F HA 0.272 4.756 4.527 -0.072 0.000 0.359 171 F C 1.598 177.451 175.800 0.088 0.000 1.118 171 F CA 0.379 58.409 58.000 0.050 0.000 1.287 171 F CB 0.668 39.688 39.000 0.032 0.000 1.132 171 F HN 0.021 nan 8.300 nan 0.000 0.587 172 D N 1.428 121.997 120.400 0.282 0.000 2.277 172 D HA -0.117 4.488 4.640 -0.058 0.000 0.208 172 D C -0.274 176.248 176.300 0.370 0.000 0.962 172 D CA 1.154 55.298 54.000 0.241 0.000 0.865 172 D CB 0.167 41.069 40.800 0.171 0.000 0.939 172 D HN 0.454 nan 8.370 nan 0.000 0.510 173 W N 0.480 121.879 121.300 0.166 0.000 3.274 173 W HA 0.377 5.004 4.660 -0.054 0.000 0.327 173 W C -1.690 174.933 176.519 0.174 0.000 1.172 173 W CA -0.630 56.814 57.345 0.165 0.000 1.217 173 W CB 1.307 30.852 29.460 0.142 0.000 1.376 173 W HN -0.487 nan 8.180 nan 0.000 0.507 174 V N 6.269 126.065 119.914 -0.196 0.000 2.577 174 V HA 0.419 4.504 4.120 -0.058 0.000 0.303 174 V C -1.741 174.112 176.094 -0.402 0.000 1.042 174 V CA -0.908 61.272 62.300 -0.200 0.000 0.872 174 V CB 1.753 33.531 31.823 -0.075 0.000 0.998 174 V HN 0.296 nan 8.190 nan 0.000 0.423 175 Y N 5.271 125.314 120.300 -0.428 0.000 2.354 175 Y HA 0.459 4.973 4.550 -0.061 0.000 0.330 175 Y C -1.102 174.796 175.900 -0.003 0.000 1.011 175 Y CA -1.862 56.007 58.100 -0.385 0.000 1.099 175 Y CB 1.490 39.504 38.460 -0.745 0.000 1.179 175 Y HN 0.683 nan 8.280 nan 0.000 0.442 176 Y N 6.893 127.149 120.300 -0.073 0.000 2.570 176 Y HA 0.208 4.729 4.550 -0.049 0.000 0.336 176 Y C 1.299 176.958 175.900 -0.402 0.000 1.284 176 Y CA -0.077 57.946 58.100 -0.129 0.000 1.761 176 Y CB -0.224 38.252 38.460 0.026 0.000 1.724 176 Y HN 0.827 nan 8.280 nan 0.000 0.455 177 E N 1.902 121.811 120.200 -0.484 0.000 2.152 177 E HA -0.044 4.271 4.350 -0.058 0.000 0.192 177 E C -0.085 176.221 176.600 -0.490 0.000 0.983 177 E CA 0.957 56.764 56.400 -0.989 0.000 0.818 177 E CB 0.434 29.705 29.700 -0.716 0.000 0.758 177 E HN 0.551 nan 8.360 nan 0.000 0.467 178 S N -1.659 113.874 115.700 -0.278 0.000 2.625 178 S HA 0.443 4.878 4.470 -0.058 0.000 0.271 178 S C 0.411 175.059 174.600 0.079 0.000 1.161 178 S CA -0.895 57.282 58.200 -0.038 0.000 0.820 178 S CB 1.293 64.381 63.200 -0.188 0.000 1.137 178 S HN -0.077 nan 8.310 nan 0.000 0.470 179 R N 1.156 121.653 120.500 -0.004 0.000 2.193 179 R HA 0.060 4.365 4.340 -0.058 0.000 0.229 179 R C 0.974 177.367 176.300 0.156 0.000 1.110 179 R CA 1.033 57.101 56.100 -0.054 0.000 0.988 179 R CB -1.205 28.961 30.300 -0.223 0.000 0.871 179 R HN 0.659 nan 8.270 nan 0.000 0.458 180 N N 0.662 119.440 118.700 0.130 0.000 2.424 180 N HA -0.044 4.661 4.740 -0.058 0.000 0.178 180 N C 0.272 175.979 175.510 0.329 0.000 1.060 180 N CA 0.510 53.706 53.050 0.243 0.000 0.901 180 N CB 0.317 38.919 38.487 0.193 0.000 0.979 180 N HN 0.519 nan 8.380 nan 0.000 0.451 181 H N -3.376 115.812 119.070 0.197 0.000 2.969 181 H HA 0.252 4.771 4.556 -0.060 0.000 0.304 181 H C -1.650 173.690 175.328 0.020 0.000 1.400 181 H CA -0.702 55.326 56.048 -0.034 0.000 1.182 181 H CB 0.598 30.342 29.762 -0.031 0.000 1.865 181 H HN -0.360 nan 8.280 nan 0.000 0.512 182 V N 1.805 121.730 119.914 0.018 0.000 2.427 182 V HA 0.156 4.241 4.120 -0.058 0.000 0.286 182 V C -0.040 176.145 176.094 0.152 0.000 1.034 182 V CA -0.497 61.814 62.300 0.019 0.000 0.893 182 V CB 0.911 32.626 31.823 -0.180 0.000 0.982 182 V HN 0.854 nan 8.190 nan 0.000 0.452 183 H N 4.265 123.405 119.070 0.116 0.000 2.517 183 H HA 0.671 5.193 4.556 -0.056 0.000 0.317 183 H C -0.593 174.728 175.328 -0.010 0.000 1.080 183 H CA -0.427 55.700 56.048 0.131 0.000 1.301 183 H CB 1.530 31.455 29.762 0.272 0.000 1.425 183 H HN 0.579 nan 8.280 nan 0.000 0.471 184 V N 3.116 122.657 119.914 -0.623 0.000 2.789 184 V HA 0.826 4.911 4.120 -0.058 0.000 0.311 184 V C -0.507 175.289 176.094 -0.497 0.000 1.073 184 V CA -0.134 61.824 62.300 -0.571 0.000 0.921 184 V CB 1.385 32.569 31.823 -1.065 0.000 1.009 184 V HN 0.993 nan 8.190 nan 0.000 0.426 185 S N 2.745 118.434 115.700 -0.017 0.000 2.671 185 S HA 0.974 5.409 4.470 -0.058 0.000 0.277 185 S C -0.645 174.146 174.600 0.318 0.000 1.165 185 S CA -0.151 58.130 58.200 0.135 0.000 0.822 185 S CB 1.614 64.898 63.200 0.139 0.000 1.150 185 S HN 2.413 nan 8.310 nan 0.000 0.479 186 V N -1.859 118.174 119.914 0.199 0.000 3.078 186 V HA 0.693 4.778 4.120 -0.058 0.000 0.311 186 V C -0.752 175.388 176.094 0.077 0.000 1.138 186 V CA -1.324 61.063 62.300 0.145 0.000 1.007 186 V CB 1.175 33.053 31.823 0.091 0.000 1.045 186 V HN 1.059 nan 8.190 nan 0.000 0.432 187 K N 1.691 122.123 120.400 0.053 0.000 2.380 187 K HA 0.579 4.864 4.320 -0.058 0.000 0.267 187 K C 0.482 177.093 176.600 0.019 0.000 0.990 187 K CA 0.408 56.710 56.287 0.025 0.000 0.946 187 K CB 0.713 33.222 32.500 0.015 0.000 0.937 187 K HN 1.134 nan 8.250 nan 0.000 0.491 188 A N 1.893 124.720 122.820 0.012 0.000 2.462 188 A HA -0.021 4.264 4.320 -0.058 0.000 0.243 188 A C 0.457 178.045 177.584 0.007 0.000 1.076 188 A CA -0.299 51.746 52.037 0.012 0.000 0.773 188 A CB 0.164 19.171 19.000 0.013 0.000 1.010 188 A HN 0.779 nan 8.150 nan 0.000 0.493 189 D N 1.092 121.494 120.400 0.004 0.000 2.178 189 D HA -0.108 4.497 4.640 -0.058 0.000 0.201 189 D C 0.774 177.075 176.300 0.002 0.000 0.980 189 D CA 1.864 55.863 54.000 -0.002 0.000 0.842 189 D CB -0.038 40.756 40.800 -0.011 0.000 0.948 189 D HN 0.715 nan 8.370 nan 0.000 0.472 190 N N -0.478 118.225 118.700 0.004 0.000 2.273 190 N HA 0.033 4.738 4.740 -0.058 0.000 0.231 190 N C -0.462 175.054 175.510 0.010 0.000 1.134 190 N CA -0.197 52.858 53.050 0.007 0.000 0.856 190 N CB 0.731 39.222 38.487 0.007 0.000 1.068 190 N HN -0.042 nan 8.380 nan 0.000 0.510 191 S N -0.220 115.485 115.700 0.009 0.000 2.579 191 S HA 0.051 4.486 4.470 -0.058 0.000 0.275 191 S C 1.269 175.876 174.600 0.011 0.000 1.345 191 S CA -0.657 57.547 58.200 0.008 0.000 1.031 191 S CB 0.972 64.173 63.200 0.002 0.000 0.892 191 S HN 0.100 nan 8.310 nan 0.000 0.529 192 L N 2.376 123.606 121.223 0.012 0.000 2.042 192 L HA -0.023 4.282 4.340 -0.058 0.000 0.210 192 L C 2.627 179.510 176.870 0.022 0.000 1.076 192 L CA 2.380 57.232 54.840 0.020 0.000 0.749 192 L CB -1.706 40.364 42.059 0.018 0.000 0.893 192 L HN 0.972 nan 8.230 nan 0.000 0.432 193 A N -1.371 121.453 122.820 0.007 0.000 1.883 193 A HA -0.183 4.102 4.320 -0.058 0.000 0.217 193 A C 2.302 179.886 177.584 -0.001 0.000 1.186 193 A CA 2.206 54.240 52.037 -0.005 0.000 0.624 193 A CB -1.104 17.879 19.000 -0.027 0.000 0.822 193 A HN 0.298 nan 8.150 nan 0.000 0.444 194 V N 0.046 119.961 119.914 0.003 0.000 2.307 194 V HA -0.253 3.832 4.120 -0.058 0.000 0.245 194 V C 2.469 178.574 176.094 0.019 0.000 1.045 194 V CA 2.321 64.625 62.300 0.006 0.000 1.024 194 V CB -0.656 31.171 31.823 0.007 0.000 0.651 194 V HN 0.551 nan 8.190 nan 0.000 0.449 195 K N -0.020 120.397 120.400 0.028 0.000 2.032 195 K HA -0.091 4.194 4.320 -0.058 0.000 0.209 195 K C 1.685 178.326 176.600 0.068 0.000 1.048 195 K CA 1.338 57.654 56.287 0.048 0.000 0.927 195 K CB -0.226 32.301 32.500 0.044 0.000 0.712 195 K HN 0.364 nan 8.250 nan 0.000 0.441 196 L N 0.745 121.986 121.223 0.030 0.000 2.653 196 L HA 0.086 4.391 4.340 -0.058 0.000 0.231 196 L C 1.895 178.674 176.870 -0.153 0.000 1.153 196 L CA -0.081 54.721 54.840 -0.063 0.000 0.933 196 L CB -0.094 42.019 42.059 0.090 0.000 1.175 196 L HN 0.224 nan 8.230 nan 0.000 0.473 197 E N 0.976 121.136 120.200 -0.066 0.000 2.171 197 E HA -0.285 4.030 4.350 -0.058 0.000 0.197 197 E C 2.073 178.502 176.600 -0.284 0.000 0.997 197 E CA 1.659 57.986 56.400 -0.122 0.000 0.810 197 E CB 0.040 29.666 29.700 -0.124 0.000 0.738 197 E HN 0.682 nan 8.360 nan 0.000 0.467 198 H N -1.448 117.502 119.070 -0.200 0.000 2.456 198 H HA -0.120 4.400 4.556 -0.060 0.000 0.296 198 H C 1.505 176.675 175.328 -0.262 0.000 1.079 198 H CA 1.302 57.226 56.048 -0.206 0.000 1.322 198 H CB -0.459 29.189 29.762 -0.189 0.000 1.388 198 H HN 0.325 nan 8.280 nan 0.000 0.538 199 H N 1.030 119.624 119.070 -0.794 0.000 2.456 199 H HA -0.065 4.456 4.556 -0.058 0.000 0.296 199 H C 1.149 176.059 175.328 -0.698 0.000 1.079 199 H CA 1.271 56.908 56.048 -0.685 0.000 1.322 199 H CB 0.026 29.313 29.762 -0.791 0.000 1.388 199 H HN 0.689 nan 8.280 nan 0.000 0.538 200 H N -1.057 117.870 119.070 -0.238 0.000 2.586 200 H HA 0.158 4.678 4.556 -0.059 0.000 0.273 200 H C -0.033 175.036 175.328 -0.431 0.000 0.997 200 H CA -0.016 55.865 56.048 -0.279 0.000 1.177 200 H CB 0.422 30.071 29.762 -0.188 0.000 1.471 200 H HN 0.432 nan 8.280 nan 0.000 0.538 201 H N 0.338 119.175 119.070 -0.388 0.000 2.511 201 H HA 0.261 4.784 4.556 -0.054 0.000 0.328 201 H C -0.080 174.992 175.328 -0.427 0.000 1.044 201 H CA -0.442 55.420 56.048 -0.309 0.000 1.212 201 H CB 1.259 30.970 29.762 -0.085 0.000 1.428 201 H HN 0.305 nan 8.280 nan 0.000 0.483 202 H N 0.769 119.977 119.070 0.231 0.000 3.811 202 H HA 0.372 4.893 4.556 -0.059 0.000 0.294 202 H C -0.214 175.262 175.328 0.245 0.000 1.558 202 H CA -0.594 55.582 56.048 0.212 0.000 1.457 202 H CB 0.868 30.718 29.762 0.146 0.000 0.762 202 H HN 0.779 nan 8.280 nan 0.000 0.758 203 H N 0.000 119.183 119.070 0.188 0.000 2.539 203 H HA 0.000 4.520 4.556 -0.060 0.000 0.296 203 H CA 0.000 56.102 56.048 0.090 0.000 1.023 203 H CB 0.000 29.800 29.762 0.064 0.000 1.292 203 H HN 0.000 nan 8.280 nan 0.000 0.496