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 3evm_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.065 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.091 42.059 0.053 0.000 0.961 2 Q N 2.775 122.624 119.800 0.082 0.000 2.456 2 Q HA 0.684 5.023 4.340 -0.001 0.000 0.284 2 Q C -1.333 174.707 176.000 0.068 0.000 1.061 2 Q CA -1.079 54.763 55.803 0.065 0.000 0.799 2 Q CB 3.170 31.942 28.738 0.058 0.000 1.445 2 Q HN 0.518 nan 8.270 nan 0.000 0.411 3 R N 0.232 120.762 120.500 0.051 0.000 2.562 3 R HA 0.621 4.961 4.340 -0.001 0.000 0.298 3 R C -0.980 175.347 176.300 0.045 0.000 0.961 3 R CA -0.426 55.703 56.100 0.047 0.000 0.881 3 R CB 2.289 32.608 30.300 0.032 0.000 1.159 3 R HN 0.446 nan 8.270 nan 0.000 0.450 4 T N 2.230 116.812 114.554 0.047 0.000 2.906 4 T HA 0.375 4.724 4.350 -0.001 0.000 0.295 4 T C -1.526 173.234 174.700 0.099 0.000 1.061 4 T CA -0.679 61.455 62.100 0.057 0.000 1.000 4 T CB 1.215 70.081 68.868 -0.003 0.000 1.103 4 T HN 0.218 nan 8.240 nan 0.000 0.486 5 L N 5.214 126.523 121.223 0.144 0.000 2.282 5 L HA 0.728 5.068 4.340 -0.001 0.000 0.288 5 L C -1.253 175.740 176.870 0.206 0.000 1.033 5 L CA -0.465 54.490 54.840 0.192 0.000 0.807 5 L CB 1.000 43.230 42.059 0.284 0.000 1.209 5 L HN 0.459 nan 8.230 nan 0.000 0.423 6 V N 6.386 126.398 119.914 0.163 0.000 2.555 6 V HA 0.476 4.596 4.120 -0.001 0.000 0.302 6 V C 0.085 176.206 176.094 0.046 0.000 1.038 6 V CA -0.657 61.740 62.300 0.161 0.000 0.887 6 V CB 2.140 34.117 31.823 0.258 0.000 0.991 6 V HN 0.617 nan 8.190 nan 0.000 0.434 7 L N 5.251 126.490 121.223 0.027 0.000 2.307 7 L HA 0.564 4.904 4.340 -0.001 0.000 0.284 7 L C -0.660 176.212 176.870 0.003 0.000 1.023 7 L CA -0.719 54.037 54.840 -0.141 0.000 0.810 7 L CB 1.684 43.512 42.059 -0.384 0.000 1.231 7 L HN 0.372 nan 8.230 nan 0.000 0.423 8 I N 3.334 123.920 120.570 0.027 0.000 2.337 8 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 8 I C 0.468 176.659 176.117 0.124 0.000 1.046 8 I CA -0.238 61.109 61.300 0.079 0.000 1.324 8 I CB 0.808 38.852 38.000 0.073 0.000 1.409 8 I HN 0.605 nan 8.210 nan 0.000 0.494 9 K N 7.532 127.999 120.400 0.111 0.000 2.098 9 K HA 0.311 4.630 4.320 -0.001 0.000 0.244 9 K C -1.549 175.136 176.600 0.142 0.000 1.014 9 K CA -1.349 54.985 56.287 0.079 0.000 0.917 9 K CB 0.533 33.120 32.500 0.145 0.000 1.072 9 K HN 0.181 nan 8.250 nan 0.000 0.477 10 P HA -0.171 nan 4.420 nan 0.000 0.220 10 P C 0.384 177.802 177.300 0.197 0.000 1.148 10 P CA 1.181 64.281 63.100 -0.000 0.000 0.803 10 P CB 0.090 31.577 31.700 -0.355 0.000 0.782 11 D N -0.060 120.519 120.400 0.299 0.000 2.178 11 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 11 D C 1.751 178.164 176.300 0.189 0.000 0.980 11 D CA 1.410 55.598 54.000 0.314 0.000 0.842 11 D CB -1.066 39.955 40.800 0.368 0.000 0.948 11 D HN 0.099 nan 8.370 nan 0.000 0.472 12 A N 0.211 123.120 122.820 0.149 0.000 1.902 12 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 12 A C 2.087 179.634 177.584 -0.062 0.000 1.181 12 A CA 1.010 53.050 52.037 0.005 0.000 0.623 12 A CB -1.060 17.886 19.000 -0.090 0.000 0.818 12 A HN 0.197 nan 8.150 nan 0.000 0.443 13 F N -0.212 119.778 119.950 0.065 0.000 2.113 13 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 13 F C 2.391 178.228 175.800 0.062 0.000 1.103 13 F CA 1.668 59.710 58.000 0.070 0.000 1.248 13 F CB -0.497 38.552 39.000 0.082 0.000 0.999 13 F HN 0.294 nan 8.300 nan 0.000 0.475 14 E N 0.801 121.148 120.200 0.245 0.000 2.118 14 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 14 E C 1.652 178.316 176.600 0.107 0.000 0.992 14 E CA 1.459 57.955 56.400 0.160 0.000 0.804 14 E CB -0.124 29.666 29.700 0.150 0.000 0.741 14 E HN 0.274 nan 8.360 nan 0.000 0.458 15 R N -0.533 120.019 120.500 0.086 0.000 2.427 15 R HA 0.261 4.600 4.340 -0.001 0.000 0.262 15 R C -0.186 176.129 176.300 0.026 0.000 0.943 15 R CA 0.591 56.722 56.100 0.050 0.000 1.081 15 R CB 0.345 30.671 30.300 0.043 0.000 1.166 15 R HN -0.047 nan 8.270 nan 0.000 0.534 16 S N 0.747 116.460 115.700 0.022 0.000 3.631 16 S HA -0.136 4.334 4.470 -0.001 0.000 0.366 16 S C 0.374 174.950 174.600 -0.041 0.000 0.993 16 S CA 0.483 58.677 58.200 -0.009 0.000 1.167 16 S CB -1.231 61.975 63.200 0.010 0.000 0.909 16 S HN 0.425 nan 8.310 nan 0.000 0.478 17 L N -0.635 120.545 121.223 -0.072 0.000 2.959 17 L HA 0.180 4.520 4.340 -0.001 0.000 0.259 17 L C 1.796 178.598 176.870 -0.114 0.000 1.185 17 L CA -0.098 54.702 54.840 -0.067 0.000 0.998 17 L CB 0.314 42.351 42.059 -0.037 0.000 1.337 17 L HN 0.321 nan 8.230 nan 0.000 0.555 18 V N 0.704 120.495 119.914 -0.205 0.000 2.255 18 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 18 V C 2.727 178.748 176.094 -0.121 0.000 1.051 18 V CA 2.306 64.446 62.300 -0.266 0.000 1.018 18 V CB -0.654 30.874 31.823 -0.492 0.000 0.641 18 V HN 0.561 nan 8.190 nan 0.000 0.445 19 A N -0.039 122.731 122.820 -0.084 0.000 1.930 19 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 19 A C 2.185 179.756 177.584 -0.021 0.000 1.175 19 A CA 1.945 53.961 52.037 -0.035 0.000 0.627 19 A CB -0.527 18.459 19.000 -0.025 0.000 0.815 19 A HN 0.610 nan 8.150 nan 0.000 0.443 20 E N 0.471 120.653 120.200 -0.030 0.000 2.085 20 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 20 E C 1.621 178.212 176.600 -0.015 0.000 0.994 20 E CA 1.794 58.183 56.400 -0.020 0.000 0.801 20 E CB -0.396 29.292 29.700 -0.021 0.000 0.743 20 E HN 0.653 nan 8.360 nan 0.000 0.453 21 I N -0.303 120.254 120.570 -0.021 0.000 2.233 21 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 21 I C 2.543 178.662 176.117 0.004 0.000 1.093 21 I CA 1.066 62.359 61.300 -0.012 0.000 1.380 21 I CB -0.265 37.727 38.000 -0.014 0.000 1.067 21 I HN 0.163 nan 8.210 nan 0.000 0.413 22 M N 0.434 120.050 119.600 0.027 0.000 2.159 22 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 22 M C 2.356 178.688 176.300 0.054 0.000 1.063 22 M CA 1.968 57.317 55.300 0.082 0.000 1.110 22 M CB -0.855 31.809 32.600 0.108 0.000 1.374 22 M HN 0.393 nan 8.290 nan 0.000 0.411 23 G N 0.229 109.045 108.800 0.027 0.000 2.422 23 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 23 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 23 G C 1.637 176.540 174.900 0.006 0.000 1.146 23 G CA 0.630 45.741 45.100 0.018 0.000 0.769 23 G HN 0.396 nan 8.290 nan 0.000 0.547 24 R N -0.292 120.205 120.500 -0.004 0.000 2.092 24 R HA 0.102 4.441 4.340 -0.001 0.000 0.231 24 R C 2.501 178.793 176.300 -0.014 0.000 1.119 24 R CA 0.943 57.037 56.100 -0.010 0.000 0.970 24 R CB -0.276 30.015 30.300 -0.015 0.000 0.864 24 R HN 0.397 nan 8.270 nan 0.000 0.440 25 I N 0.192 120.733 120.570 -0.048 0.000 2.406 25 I HA -0.186 3.983 4.170 -0.001 0.000 0.249 25 I C 2.472 178.584 176.117 -0.008 0.000 1.122 25 I CA 1.019 62.260 61.300 -0.098 0.000 1.431 25 I CB -0.194 37.544 38.000 -0.437 0.000 1.087 25 I HN 0.220 nan 8.210 nan 0.000 0.424 26 E N 1.603 121.811 120.200 0.014 0.000 2.110 26 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 26 E C 2.022 178.631 176.600 0.015 0.000 0.988 26 E CA 1.204 57.637 56.400 0.054 0.000 0.804 26 E CB 0.148 29.890 29.700 0.070 0.000 0.745 26 E HN 0.377 nan 8.360 nan 0.000 0.458 27 K N 0.141 120.542 120.400 0.002 0.000 2.288 27 K HA -0.115 4.205 4.320 -0.001 0.000 0.201 27 K C 1.877 178.452 176.600 -0.042 0.000 1.048 27 K CA 0.839 57.117 56.287 -0.016 0.000 0.956 27 K CB 0.069 32.562 32.500 -0.011 0.000 0.746 27 K HN -0.134 nan 8.250 nan 0.000 0.461 28 K N 1.181 121.558 120.400 -0.039 0.000 2.487 28 K HA -0.023 4.297 4.320 -0.001 0.000 0.192 28 K C 0.038 176.453 176.600 -0.309 0.000 1.027 28 K CA 0.427 56.652 56.287 -0.103 0.000 1.054 28 K CB -0.342 32.180 32.500 0.036 0.000 0.824 28 K HN 0.186 nan 8.250 nan 0.000 0.510 29 N N -1.076 117.498 118.700 -0.209 0.000 2.901 29 N HA -0.192 4.548 4.740 -0.001 0.000 0.248 29 N C -1.145 174.198 175.510 -0.279 0.000 1.044 29 N CA -0.035 52.879 53.050 -0.227 0.000 0.847 29 N CB -1.162 37.175 38.487 -0.250 0.000 1.127 29 N HN 0.085 nan 8.380 nan 0.000 0.562 30 F N 1.498 121.432 119.950 -0.027 0.000 2.399 30 F HA 0.359 4.886 4.527 -0.001 0.000 0.342 30 F C 0.999 176.872 175.800 0.121 0.000 1.106 30 F CA -0.036 57.971 58.000 0.011 0.000 1.196 30 F CB 0.772 39.712 39.000 -0.101 0.000 1.163 30 F HN -0.243 nan 8.300 nan 0.000 0.547 31 K N 4.085 124.704 120.400 0.366 0.000 2.182 31 K HA 0.446 4.766 4.320 -0.001 0.000 0.262 31 K C -0.464 176.292 176.600 0.259 0.000 0.957 31 K CA -0.522 55.918 56.287 0.255 0.000 0.842 31 K CB 1.991 34.573 32.500 0.136 0.000 1.099 31 K HN 0.548 nan 8.250 nan 0.000 0.438 32 I N 2.486 123.141 120.570 0.142 0.000 2.556 32 I HA -0.080 4.090 4.170 -0.001 0.000 0.284 32 I C 1.514 177.587 176.117 -0.073 0.000 1.114 32 I CA -0.034 61.215 61.300 -0.084 0.000 1.418 32 I CB 0.556 38.493 38.000 -0.106 0.000 1.394 32 I HN 0.428 nan 8.210 nan 0.000 0.552 33 V N 0.766 120.595 119.914 -0.143 0.000 3.562 33 V HA 0.362 4.482 4.120 -0.001 0.000 0.270 33 V C 0.495 176.470 176.094 -0.198 0.000 1.418 33 V CA 0.181 62.408 62.300 -0.122 0.000 1.033 33 V CB 0.427 32.200 31.823 -0.084 0.000 0.820 33 V HN 0.634 nan 8.190 nan 0.000 0.441 34 S N 0.816 116.324 115.700 -0.321 0.000 2.556 34 S HA 0.846 5.315 4.470 -0.001 0.000 0.271 34 S C -1.015 173.402 174.600 -0.305 0.000 1.135 34 S CA -0.411 57.531 58.200 -0.429 0.000 0.858 34 S CB 2.383 64.977 63.200 -1.009 0.000 1.114 34 S HN 0.521 nan 8.310 nan 0.000 0.468 35 M N 2.455 122.058 119.600 0.006 0.000 2.365 35 M HA 0.503 4.982 4.480 -0.001 0.000 0.288 35 M C -2.363 174.129 176.300 0.319 0.000 1.152 35 M CA -0.329 55.097 55.300 0.211 0.000 0.948 35 M CB 1.809 34.442 32.600 0.055 0.000 1.729 35 M HN 0.644 nan 8.290 nan 0.000 0.487 36 K N 3.461 124.052 120.400 0.318 0.000 2.468 36 K HA 0.500 4.820 4.320 -0.001 0.000 0.252 36 K C -2.116 174.475 176.600 -0.014 0.000 0.932 36 K CA -0.576 55.725 56.287 0.024 0.000 0.794 36 K CB 1.918 34.267 32.500 -0.252 0.000 1.241 36 K HN 0.635 nan 8.250 nan 0.000 0.428 37 F N 4.132 123.953 119.950 -0.216 0.000 2.408 37 F HA 0.482 5.008 4.527 -0.001 0.000 0.344 37 F C -1.449 174.171 175.800 -0.298 0.000 1.112 37 F CA -0.398 57.531 58.000 -0.119 0.000 1.096 37 F CB 0.627 39.598 39.000 -0.049 0.000 1.129 37 F HN 0.455 nan 8.300 nan 0.000 0.486 38 W N 5.598 126.368 121.300 -0.884 0.000 2.362 38 W HA 0.329 4.988 4.660 -0.001 0.000 0.316 38 W C 1.083 176.919 176.519 -1.138 0.000 1.024 38 W CA -0.565 56.344 57.345 -0.727 0.000 1.270 38 W CB 1.470 30.707 29.460 -0.373 0.000 1.273 38 W HN 0.647 nan 8.180 nan 0.000 0.424 39 S N 1.326 116.611 115.700 -0.691 0.000 2.399 39 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 39 S C 0.604 175.038 174.600 -0.276 0.000 1.022 39 S CA 0.965 58.903 58.200 -0.438 0.000 0.983 39 S CB 0.118 63.293 63.200 -0.042 0.000 0.803 39 S HN 0.476 nan 8.310 nan 0.000 0.480 40 K N 0.474 120.785 120.400 -0.150 0.000 2.651 40 K HA 0.549 4.868 4.320 -0.001 0.000 0.259 40 K C -1.295 175.288 176.600 -0.028 0.000 1.017 40 K CA -0.364 55.858 56.287 -0.108 0.000 0.897 40 K CB 1.629 34.083 32.500 -0.077 0.000 1.262 40 K HN 0.248 nan 8.250 nan 0.000 0.460 41 A N 4.801 127.559 122.820 -0.104 0.000 2.477 41 A HA 0.375 4.695 4.320 -0.001 0.000 0.246 41 A C -2.313 175.179 177.584 -0.154 0.000 1.078 41 A CA -0.983 50.940 52.037 -0.190 0.000 0.770 41 A CB -0.317 18.483 19.000 -0.333 0.000 1.011 41 A HN 0.451 nan 8.150 nan 0.000 0.494 42 P HA 0.104 nan 4.420 nan 0.000 0.264 42 P C 0.811 178.014 177.300 -0.161 0.000 1.193 42 P CA -0.118 62.903 63.100 -0.131 0.000 0.763 42 P CB 0.558 32.179 31.700 -0.132 0.000 0.810 43 R N 4.818 125.253 120.500 -0.108 0.000 2.113 43 R HA -0.253 4.087 4.340 -0.001 0.000 0.244 43 R C 1.854 178.096 176.300 -0.096 0.000 1.142 43 R CA 2.484 58.529 56.100 -0.093 0.000 0.953 43 R CB -0.871 29.392 30.300 -0.062 0.000 0.860 43 R HN 0.572 nan 8.270 nan 0.000 0.438 44 N N 0.398 119.036 118.700 -0.102 0.000 2.166 44 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 44 N C 1.821 177.233 175.510 -0.163 0.000 1.019 44 N CA 1.780 54.773 53.050 -0.096 0.000 0.856 44 N CB -0.644 37.791 38.487 -0.086 0.000 0.993 44 N HN 0.362 nan 8.380 nan 0.000 0.426 45 L N -0.061 120.987 121.223 -0.292 0.000 2.046 45 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 45 L C 2.299 178.933 176.870 -0.394 0.000 1.077 45 L CA 0.748 55.273 54.840 -0.525 0.000 0.747 45 L CB -0.336 41.161 42.059 -0.938 0.000 0.896 45 L HN 0.089 nan 8.230 nan 0.000 0.432 46 I N 0.165 120.602 120.570 -0.222 0.000 2.179 46 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 46 I C 2.477 178.657 176.117 0.105 0.000 1.088 46 I CA 1.562 62.849 61.300 -0.022 0.000 1.357 46 I CB -1.003 36.989 38.000 -0.013 0.000 1.051 46 I HN 0.349 nan 8.210 nan 0.000 0.409 47 E N 0.131 120.376 120.200 0.075 0.000 2.110 47 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 47 E C 2.081 178.825 176.600 0.240 0.000 0.988 47 E CA 1.130 57.680 56.400 0.249 0.000 0.804 47 E CB -0.130 29.708 29.700 0.229 0.000 0.745 47 E HN 0.524 nan 8.360 nan 0.000 0.458 48 Q N 0.421 120.259 119.800 0.064 0.000 2.079 48 Q HA -0.234 4.106 4.340 -0.001 0.000 0.200 48 Q C 2.048 178.059 176.000 0.018 0.000 0.974 48 Q CA 1.735 57.544 55.803 0.010 0.000 0.840 48 Q CB -0.223 28.459 28.738 -0.094 0.000 0.898 48 Q HN 0.337 nan 8.270 nan 0.000 0.430 49 H N -0.899 118.096 119.070 -0.126 0.000 2.319 49 H HA -0.195 4.360 4.556 -0.001 0.000 0.297 49 H C 0.334 175.587 175.328 -0.126 0.000 1.097 49 H CA 2.263 58.206 56.048 -0.175 0.000 1.285 49 H CB -0.109 29.503 29.762 -0.251 0.000 1.368 49 H HN 0.447 nan 8.280 nan 0.000 0.495 50 Y N 0.804 121.262 120.300 0.264 0.000 2.683 50 Y HA 0.092 4.642 4.550 -0.001 0.000 0.297 50 Y C 1.758 177.913 175.900 0.425 0.000 1.147 50 Y CA -0.342 57.990 58.100 0.386 0.000 1.274 50 Y CB 0.226 38.952 38.460 0.443 0.000 1.143 50 Y HN 0.338 nan 8.280 nan 0.000 0.527 51 K N -0.556 120.029 120.400 0.307 0.000 2.211 51 K HA -0.227 4.092 4.320 -0.001 0.000 0.204 51 K C 1.099 177.713 176.600 0.023 0.000 1.047 51 K CA 1.796 58.163 56.287 0.134 0.000 0.935 51 K CB 0.054 32.582 32.500 0.045 0.000 0.728 51 K HN 0.136 nan 8.250 nan 0.000 0.452 52 E N 0.883 121.113 120.200 0.051 0.000 2.204 52 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 52 E C 1.104 177.550 176.600 -0.258 0.000 0.990 52 E CA 0.974 57.293 56.400 -0.134 0.000 0.821 52 E CB -0.084 29.492 29.700 -0.207 0.000 0.750 52 E HN 0.535 nan 8.360 nan 0.000 0.477 53 H N -1.223 117.880 119.070 0.055 0.000 2.517 53 H HA 0.177 4.732 4.556 -0.001 0.000 0.282 53 H C 1.643 176.733 175.328 -0.397 0.000 1.023 53 H CA 0.724 56.770 56.048 -0.003 0.000 1.169 53 H CB 0.314 30.264 29.762 0.313 0.000 1.454 53 H HN 0.138 nan 8.280 nan 0.000 0.556 54 S N 0.718 116.029 115.700 -0.648 0.000 2.442 54 S HA -0.119 4.350 4.470 -0.001 0.000 0.236 54 S C 1.365 175.473 174.600 -0.818 0.000 1.007 54 S CA 0.914 58.224 58.200 -1.483 0.000 0.965 54 S CB 0.111 62.767 63.200 -0.907 0.000 0.773 54 S HN 0.273 nan 8.310 nan 0.000 0.504 55 E N 0.797 120.739 120.200 -0.430 0.000 2.481 55 E HA 0.240 4.589 4.350 -0.001 0.000 0.198 55 E C 0.058 176.528 176.600 -0.217 0.000 1.027 55 E CA 0.026 56.272 56.400 -0.257 0.000 0.900 55 E CB -0.045 29.547 29.700 -0.180 0.000 0.993 55 E HN 0.588 nan 8.360 nan 0.000 0.482 56 Q N 0.612 120.235 119.800 -0.294 0.000 2.354 56 Q HA 0.115 4.455 4.340 -0.001 0.000 0.244 56 Q C 1.421 177.206 176.000 -0.357 0.000 0.969 56 Q CA 0.062 55.623 55.803 -0.403 0.000 0.885 56 Q CB 1.249 29.507 28.738 -0.801 0.000 1.241 56 Q HN 0.108 nan 8.270 nan 0.000 0.461 57 S N 0.722 116.266 115.700 -0.261 0.000 2.419 57 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 57 S C 1.443 176.025 174.600 -0.030 0.000 1.016 57 S CA 1.480 59.630 58.200 -0.084 0.000 0.974 57 S CB -0.481 62.723 63.200 0.007 0.000 0.786 57 S HN 0.690 nan 8.310 nan 0.000 0.492 58 Y N -0.950 119.403 120.300 0.089 0.000 2.466 58 Y HA 0.466 5.016 4.550 -0.001 0.000 0.272 58 Y C 1.568 177.519 175.900 0.085 0.000 1.169 58 Y CA -1.518 56.616 58.100 0.056 0.000 1.285 58 Y CB -0.946 37.520 38.460 0.010 0.000 1.078 58 Y HN 0.200 nan 8.280 nan 0.000 0.523 59 F N 2.139 121.997 119.950 -0.153 0.000 2.069 59 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 59 F C 1.771 177.591 175.800 0.033 0.000 1.113 59 F CA 1.951 59.924 58.000 -0.046 0.000 1.214 59 F CB -0.131 38.817 39.000 -0.087 0.000 0.978 59 F HN 0.059 nan 8.300 nan 0.000 0.474 60 N N 0.645 119.355 118.700 0.017 0.000 2.188 60 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 60 N C 1.352 176.820 175.510 -0.071 0.000 1.018 60 N CA 1.569 54.571 53.050 -0.080 0.000 0.858 60 N CB -0.683 37.818 38.487 0.023 0.000 0.989 60 N HN 0.356 nan 8.380 nan 0.000 0.426 61 D N 0.527 120.927 120.400 0.001 0.000 2.144 61 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 61 D C 2.043 178.359 176.300 0.028 0.000 0.978 61 D CA 0.282 54.295 54.000 0.022 0.000 0.833 61 D CB -0.300 40.525 40.800 0.042 0.000 0.961 61 D HN 0.140 nan 8.370 nan 0.000 0.470 62 L N 0.566 121.791 121.223 0.003 0.000 2.017 62 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 62 L C 2.135 178.973 176.870 -0.053 0.000 1.073 62 L CA 1.713 56.538 54.840 -0.024 0.000 0.745 62 L CB -0.733 41.262 42.059 -0.107 0.000 0.894 62 L HN 0.034 nan 8.230 nan 0.000 0.432 63 C N -0.004 119.167 119.300 -0.214 0.000 2.446 63 C HA -0.116 4.344 4.460 -0.001 0.000 0.277 63 C C 2.364 177.294 174.990 -0.100 0.000 1.275 63 C CA 0.715 59.609 59.018 -0.208 0.000 1.727 63 C CB -1.151 26.344 27.740 -0.408 0.000 2.010 63 C HN 0.605 nan 8.230 nan 0.000 0.486 64 D N 0.133 120.495 120.400 -0.063 0.000 2.104 64 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 64 D C 1.753 178.072 176.300 0.032 0.000 0.994 64 D CA 1.171 55.162 54.000 -0.015 0.000 0.830 64 D CB -0.605 40.201 40.800 0.010 0.000 0.959 64 D HN 0.579 nan 8.370 nan 0.000 0.452 65 F N 0.721 120.634 119.950 -0.062 0.000 2.134 65 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 65 F C 2.117 177.896 175.800 -0.035 0.000 1.097 65 F CA 1.111 59.085 58.000 -0.043 0.000 1.264 65 F CB -0.004 38.968 39.000 -0.046 0.000 1.001 65 F HN -0.174 nan 8.300 nan 0.000 0.479 66 M N 0.700 120.139 119.600 -0.268 0.000 2.460 66 M HA -0.029 4.450 4.480 -0.001 0.000 0.263 66 M C 1.834 177.958 176.300 -0.293 0.000 1.071 66 M CA 1.081 56.161 55.300 -0.366 0.000 1.096 66 M CB -1.042 31.504 32.600 -0.090 0.000 1.408 66 M HN 0.295 nan 8.290 nan 0.000 0.463 67 V N -2.395 117.397 119.914 -0.205 0.000 3.444 67 V HA 0.162 4.281 4.120 -0.001 0.000 0.308 67 V C 1.645 177.649 176.094 -0.149 0.000 1.371 67 V CA 0.718 62.919 62.300 -0.165 0.000 1.141 67 V CB -0.948 30.807 31.823 -0.114 0.000 1.037 67 V HN 0.410 nan 8.190 nan 0.000 0.433 68 S N -0.378 115.216 115.700 -0.177 0.000 2.558 68 S HA 0.571 5.040 4.470 -0.001 0.000 0.217 68 S C 0.883 175.418 174.600 -0.108 0.000 0.975 68 S CA 0.532 58.670 58.200 -0.103 0.000 0.912 68 S CB 0.070 63.249 63.200 -0.035 0.000 0.776 68 S HN 1.269 nan 8.310 nan 0.000 0.526 69 G N 0.428 109.122 108.800 -0.176 0.000 2.488 69 G HA2 0.546 4.505 3.960 -0.001 0.000 0.301 69 G HA3 0.546 4.505 3.960 -0.001 0.000 0.301 69 G C -3.602 171.124 174.900 -0.291 0.000 1.339 69 G CA -1.135 43.862 45.100 -0.172 0.000 0.803 69 G HN 0.082 nan 8.290 nan 0.000 0.482 70 P HA 0.511 nan 4.420 nan 0.000 0.272 70 P C -0.280 176.619 177.300 -0.668 0.000 1.240 70 P CA -0.281 62.369 63.100 -0.750 0.000 0.791 70 P CB 0.858 31.847 31.700 -1.186 0.000 0.978 71 I N -2.345 117.935 120.570 -0.483 0.000 2.865 71 I HA 0.618 4.788 4.170 -0.001 0.000 0.302 71 I C -1.161 174.997 176.117 0.069 0.000 1.140 71 I CA -1.343 59.887 61.300 -0.117 0.000 1.021 71 I CB 2.259 40.111 38.000 -0.247 0.000 1.233 71 I HN 0.086 nan 8.210 nan 0.000 0.427 72 I N 3.382 124.111 120.570 0.265 0.000 2.433 72 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 72 I C -0.072 176.097 176.117 0.087 0.000 1.001 72 I CA -0.452 61.015 61.300 0.279 0.000 1.119 72 I CB 2.234 40.449 38.000 0.357 0.000 1.289 72 I HN 0.775 nan 8.210 nan 0.000 0.438 73 S N 7.175 122.952 115.700 0.128 0.000 2.451 73 S HA 0.819 5.288 4.470 -0.001 0.000 0.301 73 S C -0.715 174.047 174.600 0.270 0.000 1.116 73 S CA -0.628 57.566 58.200 -0.009 0.000 1.093 73 S CB 1.212 64.293 63.200 -0.198 0.000 1.017 73 S HN 0.452 nan 8.310 nan 0.000 0.482 74 I N 2.180 122.830 120.570 0.134 0.000 2.619 74 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 74 I C -1.040 174.987 176.117 -0.149 0.000 1.100 74 I CA -1.210 60.053 61.300 -0.062 0.000 1.043 74 I CB 2.418 40.217 38.000 -0.335 0.000 1.239 74 I HN 0.397 nan 8.210 nan 0.000 0.420 75 V N 5.708 125.428 119.914 -0.324 0.000 2.370 75 V HA 0.370 4.489 4.120 -0.001 0.000 0.279 75 V C -0.838 175.077 176.094 -0.298 0.000 1.029 75 V CA -0.492 61.655 62.300 -0.254 0.000 0.870 75 V CB 0.979 32.613 31.823 -0.316 0.000 0.984 75 V HN 0.448 nan 8.190 nan 0.000 0.451 76 Y N 2.729 123.003 120.300 -0.043 0.000 2.387 76 Y HA 0.566 5.115 4.550 -0.001 0.000 0.336 76 Y C 0.328 176.224 175.900 -0.006 0.000 1.067 76 Y CA -0.471 57.613 58.100 -0.027 0.000 1.114 76 Y CB 1.914 40.319 38.460 -0.092 0.000 1.208 76 Y HN 0.635 nan 8.280 nan 0.000 0.458 77 E N 1.648 122.004 120.200 0.260 0.000 2.248 77 E HA 0.736 5.085 4.350 -0.001 0.000 0.267 77 E C -0.873 175.934 176.600 0.344 0.000 0.877 77 E CA -0.697 55.828 56.400 0.208 0.000 0.759 77 E CB 1.848 31.622 29.700 0.124 0.000 1.182 77 E HN 0.860 nan 8.360 nan 0.000 0.418 78 G N 1.164 110.160 108.800 0.325 0.000 2.338 78 G HA2 0.141 4.101 3.960 -0.001 0.000 0.295 78 G HA3 0.141 4.101 3.960 -0.001 0.000 0.295 78 G C -1.022 174.046 174.900 0.280 0.000 1.461 78 G CA -0.547 44.769 45.100 0.360 0.000 0.817 78 G HN 0.386 nan 8.290 nan 0.000 0.556 79 T N 0.490 115.148 114.554 0.174 0.000 2.829 79 T HA 0.336 4.686 4.350 -0.001 0.000 0.293 79 T C 0.638 175.448 174.700 0.182 0.000 0.970 79 T CA 1.461 63.637 62.100 0.127 0.000 1.168 79 T CB -0.242 68.660 68.868 0.056 0.000 0.911 79 T HN 0.667 nan 8.240 nan 0.000 0.535 80 D N 2.652 123.132 120.400 0.133 0.000 2.772 80 D HA -0.232 4.407 4.640 -0.001 0.000 0.233 80 D C 1.193 177.568 176.300 0.126 0.000 1.143 80 D CA 0.784 54.850 54.000 0.111 0.000 0.700 80 D CB -1.113 39.742 40.800 0.092 0.000 1.076 80 D HN 0.783 nan 8.370 nan 0.000 0.430 81 A N -0.100 122.796 122.820 0.127 0.000 1.948 81 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 81 A C 2.356 179.818 177.584 -0.204 0.000 1.177 81 A CA 1.608 53.572 52.037 -0.122 0.000 0.636 81 A CB -0.325 18.591 19.000 -0.140 0.000 0.815 81 A HN 0.493 nan 8.150 nan 0.000 0.449 82 I N 0.377 120.903 120.570 -0.073 0.000 2.090 82 I HA -0.283 3.886 4.170 -0.001 0.000 0.236 82 I C 2.991 179.070 176.117 -0.063 0.000 1.064 82 I CA 1.848 63.110 61.300 -0.063 0.000 1.324 82 I CB -0.448 37.545 38.000 -0.012 0.000 1.044 82 I HN 0.520 nan 8.210 nan 0.000 0.399 83 S N 0.833 116.519 115.700 -0.024 0.000 2.383 83 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 83 S C 1.960 176.550 174.600 -0.016 0.000 1.026 83 S CA 0.953 59.146 58.200 -0.012 0.000 0.981 83 S CB -0.427 62.779 63.200 0.010 0.000 0.818 83 S HN 0.369 nan 8.310 nan 0.000 0.472 84 K N 0.790 121.189 120.400 -0.001 0.000 2.097 84 K HA 0.164 4.484 4.320 -0.001 0.000 0.205 84 K C 2.046 178.622 176.600 -0.040 0.000 1.050 84 K CA 1.468 57.781 56.287 0.044 0.000 0.938 84 K CB -0.335 32.306 32.500 0.236 0.000 0.718 84 K HN 0.419 nan 8.250 nan 0.000 0.442 85 I N 0.680 121.133 120.570 -0.195 0.000 2.500 85 I HA -0.182 3.988 4.170 -0.001 0.000 0.252 85 I C 2.282 178.320 176.117 -0.132 0.000 1.142 85 I CA 0.588 61.744 61.300 -0.239 0.000 1.451 85 I CB -0.043 37.710 38.000 -0.413 0.000 1.093 85 I HN 0.093 nan 8.210 nan 0.000 0.430 86 R N 0.635 121.073 120.500 -0.103 0.000 2.105 86 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 86 R C 2.285 178.559 176.300 -0.043 0.000 1.135 86 R CA 1.283 57.341 56.100 -0.069 0.000 0.967 86 R CB -0.713 29.557 30.300 -0.051 0.000 0.861 86 R HN 0.255 nan 8.270 nan 0.000 0.442 87 R N 0.655 121.137 120.500 -0.030 0.000 2.081 87 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 87 R C 2.096 178.387 176.300 -0.014 0.000 1.131 87 R CA 1.021 57.114 56.100 -0.013 0.000 0.960 87 R CB -0.554 29.748 30.300 0.004 0.000 0.856 87 R HN 0.033 nan 8.270 nan 0.000 0.436 88 L N 1.115 122.326 121.223 -0.021 0.000 2.046 88 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 88 L C 2.447 179.300 176.870 -0.028 0.000 1.077 88 L CA 1.897 56.724 54.840 -0.021 0.000 0.747 88 L CB -1.131 40.910 42.059 -0.031 0.000 0.896 88 L HN 0.415 nan 8.230 nan 0.000 0.432 89 Q N -0.355 119.422 119.800 -0.040 0.000 2.061 89 Q HA -0.002 4.337 4.340 -0.001 0.000 0.204 89 Q C 0.777 176.765 176.000 -0.021 0.000 0.984 89 Q CA 1.119 56.901 55.803 -0.034 0.000 0.846 89 Q CB -0.001 28.709 28.738 -0.047 0.000 0.902 89 Q HN 0.503 nan 8.270 nan 0.000 0.421 90 G N 1.043 109.832 108.800 -0.019 0.000 2.730 90 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 90 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 90 G C -0.906 173.987 174.900 -0.012 0.000 1.343 90 G CA -0.234 44.858 45.100 -0.013 0.000 0.826 90 G HN 0.506 nan 8.290 nan 0.000 0.582 91 N N -0.104 118.590 118.700 -0.010 0.000 2.407 91 N HA 0.102 4.842 4.740 -0.001 0.000 0.250 91 N C 2.012 177.513 175.510 -0.014 0.000 1.236 91 N CA 0.861 53.906 53.050 -0.009 0.000 0.879 91 N CB 0.567 39.049 38.487 -0.008 0.000 1.088 91 N HN 0.635 nan 8.380 nan 0.000 0.450 92 T N 1.019 115.564 114.554 -0.015 0.000 2.759 92 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 92 T C 0.936 175.608 174.700 -0.045 0.000 1.042 92 T CA 0.832 62.913 62.100 -0.031 0.000 1.140 92 T CB -0.213 68.630 68.868 -0.042 0.000 0.864 92 T HN 0.491 nan 8.240 nan 0.000 0.455 93 N N 2.128 120.806 118.700 -0.036 0.000 2.411 93 N HA 0.112 4.851 4.740 -0.001 0.000 0.259 93 N C -2.283 173.208 175.510 -0.031 0.000 1.103 93 N CA -2.052 50.975 53.050 -0.038 0.000 0.954 93 N CB 1.780 40.250 38.487 -0.028 0.000 1.085 93 N HN 0.000 nan 8.380 nan 0.000 0.485 94 P HA -0.004 nan 4.420 nan 0.000 0.234 94 P C 1.123 178.409 177.300 -0.022 0.000 1.167 94 P CA 0.746 63.829 63.100 -0.030 0.000 0.763 94 P CB 0.311 31.990 31.700 -0.035 0.000 0.835 95 L N -1.840 119.371 121.223 -0.021 0.000 2.492 95 L HA 0.099 4.439 4.340 -0.001 0.000 0.223 95 L C 2.034 178.897 176.870 -0.012 0.000 1.132 95 L CA 0.902 55.733 54.840 -0.015 0.000 0.850 95 L CB -0.441 41.610 42.059 -0.014 0.000 0.966 95 L HN -0.015 nan 8.230 nan 0.000 0.454 96 A N -1.104 121.709 122.820 -0.013 0.000 2.211 96 A HA 0.141 4.461 4.320 -0.001 0.000 0.208 96 A C 1.119 178.697 177.584 -0.009 0.000 1.250 96 A CA 0.087 52.119 52.037 -0.009 0.000 0.935 96 A CB 0.144 19.139 19.000 -0.008 0.000 0.982 96 A HN 0.279 nan 8.150 nan 0.000 0.490 97 S N 0.979 116.671 115.700 -0.012 0.000 2.533 97 S HA 0.559 5.028 4.470 -0.001 0.000 0.282 97 S C 0.325 174.919 174.600 -0.009 0.000 1.304 97 S CA -0.024 58.169 58.200 -0.011 0.000 1.063 97 S CB 0.893 64.085 63.200 -0.013 0.000 0.881 97 S HN 1.037 nan 8.310 nan 0.000 0.493 98 A N 4.512 127.328 122.820 -0.007 0.000 2.401 98 A HA 0.600 4.919 4.320 -0.001 0.000 0.259 98 A C -2.340 175.240 177.584 -0.006 0.000 1.103 98 A CA -1.861 50.172 52.037 -0.006 0.000 0.789 98 A CB -0.487 18.510 19.000 -0.004 0.000 1.035 98 A HN 0.670 nan 8.150 nan 0.000 0.491 99 P HA 0.263 nan 4.420 nan 0.000 0.266 99 P C 1.129 178.426 177.300 -0.005 0.000 1.195 99 P CA 1.820 64.916 63.100 -0.006 0.000 0.768 99 P CB 0.749 32.446 31.700 -0.005 0.000 0.838 100 G N 1.182 109.979 108.800 -0.005 0.000 2.308 100 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.221 100 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.221 100 G C 0.387 175.283 174.900 -0.005 0.000 1.032 100 G CA 0.260 45.357 45.100 -0.005 0.000 0.623 100 G HN 0.827 nan 8.290 nan 0.000 0.506 101 T N -0.463 114.087 114.554 -0.007 0.000 2.849 101 T HA 0.696 5.046 4.350 -0.001 0.000 0.284 101 T C 1.764 176.459 174.700 -0.009 0.000 1.004 101 T CA -0.037 62.058 62.100 -0.008 0.000 1.021 101 T CB 1.551 70.413 68.868 -0.009 0.000 1.013 101 T HN 0.291 nan 8.240 nan 0.000 0.527 102 I N 0.696 121.259 120.570 -0.011 0.000 2.127 102 I HA -0.196 3.974 4.170 -0.001 0.000 0.241 102 I C 3.097 179.210 176.117 -0.007 0.000 1.075 102 I CA 1.549 62.843 61.300 -0.010 0.000 1.334 102 I CB -0.331 37.662 38.000 -0.012 0.000 1.040 102 I HN 0.684 nan 8.210 nan 0.000 0.405 103 R N 0.451 120.946 120.500 -0.008 0.000 2.092 103 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 103 R C 2.432 178.725 176.300 -0.010 0.000 1.119 103 R CA 1.251 57.346 56.100 -0.008 0.000 0.970 103 R CB -0.684 29.610 30.300 -0.010 0.000 0.864 103 R HN 0.461 nan 8.270 nan 0.000 0.440 104 G N 1.039 109.833 108.800 -0.010 0.000 2.422 104 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 104 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 104 G C 0.829 175.723 174.900 -0.009 0.000 1.146 104 G CA 1.025 46.120 45.100 -0.010 0.000 0.769 104 G HN 0.212 nan 8.290 nan 0.000 0.547 105 D N -0.244 120.151 120.400 -0.008 0.000 2.240 105 D HA 0.092 4.732 4.640 -0.001 0.000 0.206 105 D C 2.405 178.701 176.300 -0.007 0.000 0.963 105 D CA 0.517 54.513 54.000 -0.007 0.000 0.863 105 D CB 0.249 41.045 40.800 -0.006 0.000 0.973 105 D HN 0.364 nan 8.370 nan 0.000 0.501 106 L N -0.696 120.523 121.223 -0.006 0.000 2.803 106 L HA 0.385 4.724 4.340 -0.001 0.000 0.246 106 L C 0.719 177.586 176.870 -0.004 0.000 1.100 106 L CA -0.134 54.703 54.840 -0.004 0.000 0.919 106 L CB 0.505 42.563 42.059 -0.002 0.000 1.285 106 L HN -0.186 nan 8.230 nan 0.000 0.522 107 A N 0.196 123.011 122.820 -0.008 0.000 2.312 107 A HA 0.517 4.837 4.320 -0.001 0.000 0.326 107 A C -0.003 177.567 177.584 -0.023 0.000 1.172 107 A CA -0.190 51.838 52.037 -0.014 0.000 0.821 107 A CB 0.784 19.775 19.000 -0.014 0.000 1.166 107 A HN 0.128 nan 8.150 nan 0.000 0.493 108 N N 0.044 118.725 118.700 -0.032 0.000 2.241 108 N HA 0.193 4.933 4.740 -0.001 0.000 0.238 108 N C -1.403 174.075 175.510 -0.052 0.000 1.244 108 N CA 0.042 53.071 53.050 -0.036 0.000 0.880 108 N CB 0.447 38.918 38.487 -0.028 0.000 1.179 108 N HN 0.773 nan 8.380 nan 0.000 0.513 109 D N -1.034 119.324 120.400 -0.071 0.000 2.859 109 D HA 0.218 4.858 4.640 -0.001 0.000 0.223 109 D C 0.465 176.696 176.300 -0.115 0.000 1.218 109 D CA -0.576 53.364 54.000 -0.100 0.000 0.850 109 D CB 1.360 42.079 40.800 -0.136 0.000 1.656 109 D HN -0.047 nan 8.370 nan 0.000 0.484 110 I N 2.115 122.612 120.570 -0.122 0.000 2.614 110 I HA 0.097 4.267 4.170 -0.001 0.000 0.258 110 I C 1.436 177.440 176.117 -0.188 0.000 1.189 110 I CA 1.485 62.703 61.300 -0.136 0.000 1.462 110 I CB 0.146 38.066 38.000 -0.133 0.000 1.092 110 I HN 0.527 nan 8.210 nan 0.000 0.442 111 G N -0.345 108.315 108.800 -0.233 0.000 2.599 111 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.210 111 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.210 111 G C 0.483 175.126 174.900 -0.428 0.000 1.177 111 G CA -0.262 44.647 45.100 -0.319 0.000 0.835 111 G HN 0.379 nan 8.290 nan 0.000 0.575 112 E N 1.863 121.755 120.200 -0.513 0.000 1.775 112 E HA 0.102 4.451 4.350 -0.001 0.000 0.266 112 E C -0.150 176.361 176.600 -0.149 0.000 1.191 112 E CA -0.196 55.900 56.400 -0.508 0.000 1.048 112 E CB 0.091 29.524 29.700 -0.446 0.000 1.081 112 E HN 0.569 nan 8.360 nan 0.000 0.434 113 N N 3.281 121.961 118.700 -0.034 0.000 2.291 113 N HA 0.103 4.843 4.740 -0.001 0.000 0.244 113 N C 0.598 176.152 175.510 0.073 0.000 1.216 113 N CA -0.299 52.757 53.050 0.010 0.000 0.879 113 N CB 0.173 38.650 38.487 -0.015 0.000 1.167 113 N HN 0.428 nan 8.380 nan 0.000 0.515 114 L N -1.835 119.470 121.223 0.136 0.000 3.271 114 L HA -0.269 4.070 4.340 -0.001 0.000 0.385 114 L C -0.010 176.927 176.870 0.112 0.000 0.696 114 L CA 1.711 56.623 54.840 0.119 0.000 3.118 114 L CB -1.054 41.041 42.059 0.059 0.000 0.639 114 L HN 0.466 nan 8.230 nan 0.000 0.752 115 I N -1.202 119.434 120.570 0.110 0.000 2.692 115 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 115 I C -0.608 175.594 176.117 0.142 0.000 1.200 115 I CA -0.672 60.690 61.300 0.102 0.000 1.036 115 I CB 1.943 39.974 38.000 0.051 0.000 1.258 115 I HN 0.157 nan 8.210 nan 0.000 0.421 116 H N 6.388 125.504 119.070 0.077 0.000 2.463 116 H HA 0.859 5.414 4.556 -0.001 0.000 0.332 116 H C -1.177 174.202 175.328 0.085 0.000 1.127 116 H CA -0.110 56.009 56.048 0.118 0.000 1.238 116 H CB 1.779 31.625 29.762 0.141 0.000 1.478 116 H HN 0.731 nan 8.280 nan 0.000 0.499 117 A N 3.344 125.734 122.820 -0.717 0.000 2.398 117 A HA 0.451 4.771 4.320 -0.001 0.000 0.301 117 A C -0.602 176.660 177.584 -0.536 0.000 1.041 117 A CA -0.794 50.989 52.037 -0.424 0.000 0.711 117 A CB 1.181 20.063 19.000 -0.196 0.000 1.240 117 A HN 0.767 nan 8.150 nan 0.000 0.420 118 S N 1.286 116.904 115.700 -0.137 0.000 2.558 118 S HA 0.130 4.599 4.470 -0.001 0.000 0.291 118 S C 0.693 175.283 174.600 -0.016 0.000 1.306 118 S CA 0.753 58.978 58.200 0.043 0.000 1.056 118 S CB 0.473 63.745 63.200 0.119 0.000 0.836 118 S HN 0.817 nan 8.310 nan 0.000 0.504 119 D N -0.310 120.106 120.400 0.027 0.000 2.369 119 D HA 0.126 4.765 4.640 -0.001 0.000 0.211 119 D C 0.347 176.663 176.300 0.025 0.000 1.077 119 D CA -0.093 53.918 54.000 0.018 0.000 0.842 119 D CB -0.024 40.802 40.800 0.042 0.000 0.947 119 D HN 0.430 nan 8.370 nan 0.000 0.509 120 S N -1.753 113.967 115.700 0.033 0.000 2.627 120 S HA 0.204 4.673 4.470 -0.001 0.000 0.268 120 S C 0.428 175.050 174.600 0.036 0.000 1.130 120 S CA -0.878 57.341 58.200 0.030 0.000 0.819 120 S CB 0.955 64.173 63.200 0.031 0.000 1.100 120 S HN -0.105 nan 8.310 nan 0.000 0.465 121 E N 0.688 120.907 120.200 0.032 0.000 2.085 121 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 121 E C 0.704 177.329 176.600 0.040 0.000 0.994 121 E CA 1.745 58.166 56.400 0.035 0.000 0.801 121 E CB -0.257 29.461 29.700 0.030 0.000 0.743 121 E HN 0.613 nan 8.360 nan 0.000 0.453 122 D N 0.423 120.845 120.400 0.036 0.000 2.117 122 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 122 D C 2.297 178.623 176.300 0.043 0.000 0.982 122 D CA 1.605 55.627 54.000 0.035 0.000 0.828 122 D CB -0.294 40.522 40.800 0.026 0.000 0.967 122 D HN 0.155 nan 8.370 nan 0.000 0.464 123 S N 0.803 116.531 115.700 0.048 0.000 2.406 123 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 123 S C 2.194 176.848 174.600 0.089 0.000 1.020 123 S CA 1.018 59.254 58.200 0.060 0.000 0.965 123 S CB -0.215 63.024 63.200 0.065 0.000 0.798 123 S HN 0.213 nan 8.310 nan 0.000 0.488 124 A N 1.837 124.711 122.820 0.089 0.000 1.883 124 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 124 A C 2.437 180.089 177.584 0.113 0.000 1.186 124 A CA 1.886 53.989 52.037 0.109 0.000 0.624 124 A CB -1.303 17.745 19.000 0.080 0.000 0.822 124 A HN 0.465 nan 8.150 nan 0.000 0.444 125 V N 0.707 120.671 119.914 0.084 0.000 2.343 125 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 125 V C 2.204 178.352 176.094 0.090 0.000 1.051 125 V CA 2.355 64.703 62.300 0.080 0.000 1.036 125 V CB -0.895 30.962 31.823 0.057 0.000 0.654 125 V HN 0.519 nan 8.190 nan 0.000 0.451 126 D N -0.035 120.411 120.400 0.076 0.000 2.097 126 D HA -0.164 4.476 4.640 -0.001 0.000 0.195 126 D C 2.230 178.589 176.300 0.099 0.000 0.989 126 D CA 1.437 55.475 54.000 0.063 0.000 0.827 126 D CB -0.229 40.592 40.800 0.035 0.000 0.966 126 D HN 0.560 nan 8.370 nan 0.000 0.456 127 E N 0.094 120.385 120.200 0.153 0.000 2.106 127 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 127 E C 2.343 179.188 176.600 0.408 0.000 0.984 127 E CA 0.263 56.835 56.400 0.286 0.000 0.806 127 E CB 0.001 29.901 29.700 0.334 0.000 0.750 127 E HN 0.286 nan 8.360 nan 0.000 0.458 128 I N 1.358 122.119 120.570 0.318 0.000 2.226 128 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 128 I C 2.591 178.910 176.117 0.338 0.000 1.100 128 I CA 1.375 62.894 61.300 0.366 0.000 1.374 128 I CB -0.304 37.832 38.000 0.226 0.000 1.057 128 I HN 0.135 nan 8.210 nan 0.000 0.413 129 S N 0.640 116.458 115.700 0.197 0.000 2.453 129 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 129 S C 1.897 176.532 174.600 0.058 0.000 1.005 129 S CA 0.590 58.867 58.200 0.130 0.000 0.949 129 S CB -0.609 62.636 63.200 0.074 0.000 0.774 129 S HN 0.418 nan 8.310 nan 0.000 0.510 130 I N -0.601 119.966 120.570 -0.004 0.000 2.286 130 I HA -0.037 4.132 4.170 -0.001 0.000 0.245 130 I C 2.124 177.988 176.117 -0.422 0.000 1.104 130 I CA 1.224 62.360 61.300 -0.274 0.000 1.397 130 I CB -0.248 37.481 38.000 -0.452 0.000 1.072 130 I HN 0.348 nan 8.210 nan 0.000 0.417 131 W N -0.439 120.852 121.300 -0.015 0.000 2.704 131 W HA 0.105 4.764 4.660 -0.001 0.000 0.266 131 W C 0.425 176.673 176.519 -0.452 0.000 1.266 131 W CA -0.062 57.160 57.345 -0.205 0.000 1.377 131 W CB 0.153 29.481 29.460 -0.220 0.000 1.082 131 W HN -0.134 nan 8.180 nan 0.000 0.608 132 F N 1.437 121.557 119.950 0.284 0.000 2.584 132 F HA 0.333 4.859 4.527 -0.001 0.000 0.328 132 F C -1.881 173.985 175.800 0.110 0.000 1.407 132 F CA -2.253 55.861 58.000 0.191 0.000 1.145 132 F CB -0.368 38.734 39.000 0.169 0.000 1.440 132 F HN -0.366 nan 8.300 nan 0.000 0.580 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.159 63.100 0.098 0.000 0.800 133 P CB 0.000 31.722 31.700 0.036 0.000 0.726