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 1uw6_1_L DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.374 176.600 -0.377 0.000 1.382 0 E CA 0.000 56.236 56.400 -0.273 0.000 0.976 0 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 1 F N 2.275 122.270 119.950 0.076 0.000 2.425 1 F HA 0.425 4.952 4.527 -0.000 0.000 0.331 1 F C 0.842 176.641 175.800 -0.002 0.000 1.085 1 F CA -0.697 57.312 58.000 0.014 0.000 1.028 1 F CB 0.888 39.867 39.000 -0.035 0.000 1.177 1 F HN 0.298 nan 8.300 nan 0.000 0.487 2 D N 0.422 120.915 120.400 0.155 0.000 2.478 2 D HA 0.341 4.981 4.640 -0.000 0.000 0.263 2 D C 0.926 177.236 176.300 0.017 0.000 1.153 2 D CA -0.717 53.326 54.000 0.072 0.000 1.038 2 D CB 0.631 41.453 40.800 0.036 0.000 1.120 2 D HN 0.422 nan 8.370 nan 0.000 0.564 3 R N -0.410 120.083 120.500 -0.011 0.000 2.091 3 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 3 R C 2.138 178.390 176.300 -0.080 0.000 1.136 3 R CA 1.923 57.985 56.100 -0.063 0.000 0.959 3 R CB -0.639 29.641 30.300 -0.034 0.000 0.856 3 R HN 0.605 nan 8.270 nan 0.000 0.437 4 A N 1.283 124.079 122.820 -0.040 0.000 1.908 4 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 4 A C 1.544 179.118 177.584 -0.017 0.000 1.181 4 A CA 2.007 54.026 52.037 -0.030 0.000 0.627 4 A CB -0.443 18.538 19.000 -0.031 0.000 0.818 4 A HN 0.225 nan 8.150 nan 0.000 0.445 5 D N -0.074 120.318 120.400 -0.015 0.000 2.097 5 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 5 D C 1.891 178.123 176.300 -0.114 0.000 0.984 5 D CA 1.218 55.228 54.000 0.017 0.000 0.826 5 D CB -0.387 40.489 40.800 0.128 0.000 0.973 5 D HN 0.530 nan 8.370 nan 0.000 0.460 6 I N 0.577 120.974 120.570 -0.288 0.000 2.163 6 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 6 I C 2.419 178.305 176.117 -0.386 0.000 1.085 6 I CA 0.852 61.796 61.300 -0.595 0.000 1.347 6 I CB -0.166 37.261 38.000 -0.955 0.000 1.044 6 I HN -0.046 nan 8.210 nan 0.000 0.408 7 L N -0.969 120.118 121.223 -0.226 0.000 2.109 7 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 7 L C 2.617 179.453 176.870 -0.057 0.000 1.086 7 L CA 1.151 55.910 54.840 -0.135 0.000 0.760 7 L CB -0.663 41.345 42.059 -0.084 0.000 0.910 7 L HN 0.225 nan 8.230 nan 0.000 0.437 8 Y N 1.339 121.560 120.300 -0.133 0.000 2.097 8 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 8 Y C 2.478 178.316 175.900 -0.103 0.000 1.152 8 Y CA 1.826 59.868 58.100 -0.095 0.000 1.136 8 Y CB -0.254 38.161 38.460 -0.075 0.000 0.975 8 Y HN 0.207 nan 8.280 nan 0.000 0.498 9 N N 0.505 119.117 118.700 -0.145 0.000 2.120 9 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 9 N C 1.984 177.365 175.510 -0.215 0.000 1.024 9 N CA 1.876 54.790 53.050 -0.227 0.000 0.852 9 N CB -0.483 37.882 38.487 -0.203 0.000 1.003 9 N HN 0.465 nan 8.380 nan 0.000 0.424 10 I N 0.711 121.170 120.570 -0.185 0.000 2.142 10 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 10 I C 2.577 178.624 176.117 -0.116 0.000 1.078 10 I CA 0.952 62.180 61.300 -0.121 0.000 1.343 10 I CB -0.180 37.760 38.000 -0.101 0.000 1.046 10 I HN 0.097 nan 8.210 nan 0.000 0.405 11 R N 0.454 120.870 120.500 -0.139 0.000 2.120 11 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 11 R C 2.226 178.427 176.300 -0.167 0.000 1.123 11 R CA 1.245 57.270 56.100 -0.124 0.000 0.975 11 R CB 0.035 30.274 30.300 -0.102 0.000 0.866 11 R HN 0.387 nan 8.270 nan 0.000 0.446 12 Q N -0.842 118.791 119.800 -0.279 0.000 2.269 12 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 12 Q C 1.620 177.517 176.000 -0.172 0.000 0.946 12 Q CA 1.784 57.411 55.803 -0.294 0.000 0.877 12 Q CB 0.734 29.152 28.738 -0.534 0.000 0.963 12 Q HN 0.510 nan 8.270 nan 0.000 0.472 13 T N -3.073 111.399 114.554 -0.137 0.000 2.985 13 T HA 0.062 4.412 4.350 -0.000 0.000 0.254 13 T C 0.859 175.535 174.700 -0.041 0.000 1.021 13 T CA 0.277 62.330 62.100 -0.079 0.000 0.957 13 T CB -0.034 68.792 68.868 -0.069 0.000 1.047 13 T HN 0.141 nan 8.240 nan 0.000 0.511 14 S N 2.709 118.386 115.700 -0.038 0.000 3.116 14 S HA -0.016 4.454 4.470 -0.000 0.000 0.367 14 S C 0.147 174.756 174.600 0.015 0.000 1.202 14 S CA -0.359 57.842 58.200 0.002 0.000 1.018 14 S CB -0.089 63.107 63.200 -0.006 0.000 0.726 14 S HN 0.347 nan 8.310 nan 0.000 0.506 15 R N 4.133 124.659 120.500 0.043 0.000 3.050 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.275 15 R C -2.188 174.180 176.300 0.114 0.000 1.373 15 R CA -2.190 53.941 56.100 0.053 0.000 1.612 15 R CB 0.374 30.692 30.300 0.029 0.000 1.218 15 R HN 0.524 nan 8.270 nan 0.000 0.621 16 P HA -0.126 nan 4.420 nan 0.000 0.218 16 P C 0.329 177.781 177.300 0.254 0.000 1.146 16 P CA 1.141 64.346 63.100 0.174 0.000 0.813 16 P CB 0.395 32.143 31.700 0.080 0.000 0.778 17 D N -1.432 119.079 120.400 0.184 0.000 2.340 17 D HA 0.028 4.667 4.640 -0.000 0.000 0.220 17 D C 0.147 176.580 176.300 0.222 0.000 1.039 17 D CA 0.477 54.600 54.000 0.206 0.000 0.866 17 D CB 0.288 41.156 40.800 0.113 0.000 0.913 17 D HN 0.074 nan 8.370 nan 0.000 0.523 18 V N 2.397 122.401 119.914 0.151 0.000 2.328 18 V HA 0.204 4.324 4.120 -0.000 0.000 0.278 18 V C 0.485 176.330 176.094 -0.415 0.000 1.021 18 V CA -0.989 61.286 62.300 -0.042 0.000 0.838 18 V CB 1.979 33.774 31.823 -0.046 0.000 0.999 18 V HN 0.023 nan 8.190 nan 0.000 0.447 19 I N 8.305 128.490 120.570 -0.641 0.000 2.668 19 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 19 I C -1.358 174.238 176.117 -0.869 0.000 1.168 19 I CA -1.182 59.310 61.300 -1.346 0.000 1.424 19 I CB 1.319 38.780 38.000 -0.898 0.000 1.377 19 I HN 0.488 nan 8.210 nan 0.000 0.560 20 P HA 0.056 nan 4.420 nan 0.000 0.225 20 P C -0.217 176.902 177.300 -0.302 0.000 1.768 20 P CA -0.168 62.683 63.100 -0.415 0.000 0.943 20 P CB -0.526 31.030 31.700 -0.239 0.000 1.936 21 T N 2.451 116.825 114.554 -0.300 0.000 2.853 21 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 21 T C 0.268 174.899 174.700 -0.116 0.000 0.978 21 T CA 0.405 62.389 62.100 -0.194 0.000 1.152 21 T CB -0.015 68.746 68.868 -0.178 0.000 0.914 21 T HN 0.126 nan 8.240 nan 0.000 0.539 22 Q N 3.211 122.963 119.800 -0.079 0.000 2.368 22 Q HA 0.313 4.653 4.340 -0.000 0.000 0.263 22 Q C 0.358 176.337 176.000 -0.035 0.000 1.009 22 Q CA -0.404 55.370 55.803 -0.049 0.000 0.818 22 Q CB 1.079 29.797 28.738 -0.033 0.000 1.239 22 Q HN 0.771 nan 8.270 nan 0.000 0.464 23 R N 2.374 122.855 120.500 -0.030 0.000 3.516 23 R HA -0.241 4.099 4.340 -0.000 0.000 0.271 23 R C -0.816 175.472 176.300 -0.019 0.000 1.098 23 R CA 0.701 56.789 56.100 -0.021 0.000 0.732 23 R CB -1.078 29.213 30.300 -0.014 0.000 1.152 23 R HN 0.805 nan 8.270 nan 0.000 0.455 24 D N -0.773 119.611 120.400 -0.027 0.000 2.860 24 D HA -0.243 4.397 4.640 -0.000 0.000 0.229 24 D C -0.142 176.149 176.300 -0.014 0.000 1.169 24 D CA 1.289 55.276 54.000 -0.022 0.000 0.737 24 D CB -0.322 40.473 40.800 -0.010 0.000 1.080 24 D HN 0.459 nan 8.370 nan 0.000 0.424 25 R N 0.500 120.989 120.500 -0.019 0.000 2.594 25 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 25 R C -1.964 174.322 176.300 -0.022 0.000 1.074 25 R CA -0.992 55.101 56.100 -0.012 0.000 1.105 25 R CB 0.330 30.624 30.300 -0.009 0.000 1.008 25 R HN 0.053 nan 8.270 nan 0.000 0.472 26 P HA -0.004 nan 4.420 nan 0.000 0.269 26 P C -0.299 176.989 177.300 -0.019 0.000 1.209 26 P CA -0.132 62.959 63.100 -0.015 0.000 0.776 26 P CB 0.515 32.226 31.700 0.018 0.000 0.876 27 V N 2.625 122.507 119.914 -0.052 0.000 2.446 27 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 27 V C 1.141 177.277 176.094 0.070 0.000 1.030 27 V CA -0.030 62.261 62.300 -0.015 0.000 1.033 27 V CB -0.276 31.482 31.823 -0.109 0.000 0.993 27 V HN 0.676 nan 8.190 nan 0.000 0.477 28 A N 6.378 129.258 122.820 0.100 0.000 2.395 28 A HA 0.522 4.841 4.320 -0.000 0.000 0.286 28 A C -0.211 177.491 177.584 0.196 0.000 1.193 28 A CA -0.169 51.942 52.037 0.123 0.000 0.852 28 A CB 0.020 19.079 19.000 0.098 0.000 1.118 28 A HN 0.655 nan 8.150 nan 0.000 0.524 29 V N 3.268 123.296 119.914 0.190 0.000 2.398 29 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 29 V C 0.335 176.545 176.094 0.193 0.000 1.026 29 V CA -0.342 62.104 62.300 0.242 0.000 0.868 29 V CB 1.700 33.637 31.823 0.189 0.000 0.982 29 V HN 0.857 nan 8.190 nan 0.000 0.443 30 S N 3.668 119.494 115.700 0.210 0.000 2.489 30 S HA 0.782 5.252 4.470 -0.000 0.000 0.291 30 S C -0.436 174.259 174.600 0.159 0.000 1.151 30 S CA -0.565 57.728 58.200 0.155 0.000 1.082 30 S CB 1.700 64.979 63.200 0.132 0.000 1.019 30 S HN 0.514 nan 8.310 nan 0.000 0.492 31 V N 1.721 121.706 119.914 0.119 0.000 2.789 31 V HA 0.840 4.959 4.120 -0.000 0.000 0.311 31 V C -0.340 175.795 176.094 0.068 0.000 1.073 31 V CA -0.685 61.678 62.300 0.104 0.000 0.921 31 V CB 1.916 33.795 31.823 0.094 0.000 1.009 31 V HN 0.788 nan 8.190 nan 0.000 0.426 32 S N 3.780 119.513 115.700 0.056 0.000 2.546 32 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 32 S C -1.444 173.146 174.600 -0.017 0.000 1.140 32 S CA -0.566 57.650 58.200 0.025 0.000 0.920 32 S CB 1.238 64.472 63.200 0.057 0.000 1.083 32 S HN 0.650 nan 8.310 nan 0.000 0.476 33 L N 4.701 125.844 121.223 -0.134 0.000 2.296 33 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 33 L C -0.230 176.436 176.870 -0.340 0.000 1.023 33 L CA -0.873 53.763 54.840 -0.340 0.000 0.812 33 L CB 1.403 42.970 42.059 -0.819 0.000 1.223 33 L HN 0.490 nan 8.230 nan 0.000 0.421 34 K N 4.379 124.674 120.400 -0.175 0.000 2.316 34 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 34 K C -0.816 175.664 176.600 -0.200 0.000 1.025 34 K CA -0.431 55.799 56.287 -0.095 0.000 0.896 34 K CB 1.209 33.764 32.500 0.091 0.000 1.124 34 K HN 0.220 nan 8.250 nan 0.000 0.451 35 F N 2.832 122.804 119.950 0.038 0.000 2.456 35 F HA 0.096 4.623 4.527 -0.000 0.000 0.358 35 F C 1.691 177.589 175.800 0.163 0.000 1.095 35 F CA -0.357 57.716 58.000 0.121 0.000 1.216 35 F CB 0.523 39.564 39.000 0.068 0.000 1.125 35 F HN 0.353 nan 8.300 nan 0.000 0.549 36 I N 1.042 121.751 120.570 0.232 0.000 3.718 36 I HA 0.131 4.301 4.170 -0.000 0.000 0.297 36 I C 0.354 176.352 176.117 -0.198 0.000 1.220 36 I CA 0.649 61.913 61.300 -0.061 0.000 1.381 36 I CB -0.407 37.432 38.000 -0.267 0.000 1.238 36 I HN 0.482 nan 8.210 nan 0.000 0.448 37 N N 0.250 118.968 118.700 0.031 0.000 2.504 37 N HA 0.447 5.186 4.740 -0.000 0.000 0.268 37 N C -1.534 174.107 175.510 0.218 0.000 1.184 37 N CA -0.321 52.672 53.050 -0.095 0.000 0.875 37 N CB 2.982 41.408 38.487 -0.102 0.000 1.630 37 N HN -0.150 nan 8.380 nan 0.000 0.486 38 I N 3.142 123.855 120.570 0.238 0.000 2.382 38 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 38 I C 1.155 177.380 176.117 0.181 0.000 1.002 38 I CA -0.341 61.027 61.300 0.114 0.000 1.135 38 I CB 1.687 39.613 38.000 -0.123 0.000 1.288 38 I HN 0.435 nan 8.210 nan 0.000 0.448 39 L N 4.294 125.591 121.223 0.124 0.000 2.357 39 L HA 0.344 4.684 4.340 -0.000 0.000 0.211 39 L C 0.689 177.670 176.870 0.185 0.000 1.075 39 L CA 0.563 55.494 54.840 0.152 0.000 0.830 39 L CB 0.231 42.346 42.059 0.094 0.000 0.996 39 L HN 0.585 nan 8.230 nan 0.000 0.467 40 E N -0.173 120.106 120.200 0.131 0.000 2.335 40 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 40 E C -1.827 174.818 176.600 0.076 0.000 0.918 40 E CA -0.349 56.137 56.400 0.144 0.000 0.765 40 E CB 3.017 32.780 29.700 0.104 0.000 1.218 40 E HN -0.258 nan 8.360 nan 0.000 0.425 41 V N 3.677 123.670 119.914 0.132 0.000 2.760 41 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 41 V C -0.946 175.231 176.094 0.139 0.000 1.077 41 V CA -0.846 61.512 62.300 0.097 0.000 0.910 41 V CB 2.176 34.021 31.823 0.038 0.000 1.008 41 V HN 0.637 nan 8.190 nan 0.000 0.424 42 N N 2.802 121.566 118.700 0.106 0.000 2.540 42 N HA 0.273 5.013 4.740 -0.000 0.000 0.275 42 N C 0.442 175.998 175.510 0.078 0.000 1.053 42 N CA -0.302 52.802 53.050 0.091 0.000 0.876 42 N CB 2.241 40.772 38.487 0.073 0.000 1.284 42 N HN 0.808 nan 8.380 nan 0.000 0.518 43 E N 3.182 123.426 120.200 0.074 0.000 2.274 43 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 43 E C 1.372 177.997 176.600 0.041 0.000 0.996 43 E CA 0.622 57.053 56.400 0.052 0.000 0.840 43 E CB 0.354 30.081 29.700 0.044 0.000 0.772 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.810 121.405 120.570 0.043 0.000 2.193 44 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 44 I C 2.640 178.778 176.117 0.036 0.000 1.084 44 I CA 1.682 63.002 61.300 0.035 0.000 1.365 44 I CB -1.624 36.396 38.000 0.033 0.000 1.064 44 I HN 0.204 nan 8.210 nan 0.000 0.410 45 T N -2.436 112.143 114.554 0.042 0.000 3.100 45 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 45 T C 0.804 175.533 174.700 0.049 0.000 1.118 45 T CA -0.024 62.101 62.100 0.042 0.000 1.058 45 T CB -0.290 68.603 68.868 0.041 0.000 0.953 45 T HN 0.236 nan 8.240 nan 0.000 0.515 46 N N 2.000 120.732 118.700 0.053 0.000 2.727 46 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 46 N C -1.018 174.540 175.510 0.079 0.000 1.040 46 N CA 0.777 53.864 53.050 0.062 0.000 0.712 46 N CB -1.202 37.318 38.487 0.054 0.000 0.912 46 N HN 0.765 nan 8.380 nan 0.000 0.545 47 E N -0.656 119.592 120.200 0.081 0.000 2.266 47 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 47 E C -0.224 176.434 176.600 0.097 0.000 0.879 47 E CA -1.020 55.434 56.400 0.091 0.000 0.762 47 E CB 2.398 32.138 29.700 0.066 0.000 1.199 47 E HN 0.133 nan 8.360 nan 0.000 0.422 48 V N -0.964 119.022 119.914 0.121 0.000 2.876 48 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 48 V C -1.154 175.018 176.094 0.130 0.000 1.085 48 V CA -0.879 61.477 62.300 0.093 0.000 0.945 48 V CB 2.159 34.002 31.823 0.034 0.000 1.017 48 V HN 0.606 nan 8.190 nan 0.000 0.428 49 D N 2.071 122.520 120.400 0.081 0.000 2.408 49 D HA 0.725 5.365 4.640 -0.000 0.000 0.243 49 D C -0.977 175.399 176.300 0.128 0.000 1.075 49 D CA -0.053 54.002 54.000 0.091 0.000 0.832 49 D CB 1.892 42.725 40.800 0.056 0.000 1.162 49 D HN 0.623 nan 8.370 nan 0.000 0.515 50 V N 2.895 122.954 119.914 0.241 0.000 3.007 50 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 50 V C -0.365 175.919 176.094 0.317 0.000 1.120 50 V CA -0.870 61.630 62.300 0.334 0.000 0.980 50 V CB 2.391 34.538 31.823 0.541 0.000 1.033 50 V HN 0.367 nan 8.190 nan 0.000 0.429 51 V N 4.110 124.190 119.914 0.275 0.000 2.487 51 V HA 0.724 4.844 4.120 -0.000 0.000 0.298 51 V C -0.819 175.377 176.094 0.169 0.000 1.028 51 V CA -0.469 61.880 62.300 0.081 0.000 0.860 51 V CB 1.251 33.092 31.823 0.029 0.000 0.991 51 V HN 0.817 nan 8.190 nan 0.000 0.427 52 F N 1.554 121.538 119.950 0.057 0.000 2.645 52 F HA 0.805 5.332 4.527 -0.000 0.000 0.310 52 F C -1.715 174.134 175.800 0.081 0.000 1.102 52 F CA -1.395 56.546 58.000 -0.098 0.000 0.952 52 F CB 1.333 40.124 39.000 -0.348 0.000 1.326 52 F HN 0.309 nan 8.300 nan 0.000 0.456 53 W N 2.384 123.732 121.300 0.079 0.000 2.316 53 W HA 0.438 5.098 4.660 -0.000 0.000 0.308 53 W C -0.253 176.320 176.519 0.089 0.000 1.106 53 W CA -1.011 56.335 57.345 0.002 0.000 1.262 53 W CB 1.278 30.721 29.460 -0.028 0.000 1.233 53 W HN 0.692 nan 8.180 nan 0.000 0.447 54 Q N 2.976 122.950 119.800 0.289 0.000 2.566 54 Q HA 0.067 4.407 4.340 -0.000 0.000 0.221 54 Q C 0.159 176.212 176.000 0.089 0.000 1.195 54 Q CA -0.140 55.791 55.803 0.213 0.000 0.967 54 Q CB 0.460 29.341 28.738 0.238 0.000 1.337 54 Q HN 0.453 nan 8.270 nan 0.000 0.553 55 Q N 2.707 122.574 119.800 0.111 0.000 2.286 55 Q HA 0.116 4.456 4.340 -0.000 0.000 0.265 55 Q C -1.143 174.927 176.000 0.117 0.000 1.080 55 Q CA 0.337 56.195 55.803 0.092 0.000 0.906 55 Q CB 0.614 29.420 28.738 0.113 0.000 1.227 55 Q HN 0.447 nan 8.270 nan 0.000 0.409 56 T N 3.214 117.859 114.554 0.152 0.000 2.824 56 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 56 T C -0.694 174.215 174.700 0.348 0.000 0.993 56 T CA -0.543 61.729 62.100 0.287 0.000 0.967 56 T CB 1.841 70.939 68.868 0.383 0.000 0.960 56 T HN 0.406 nan 8.240 nan 0.000 0.441 57 T N 3.423 118.203 114.554 0.377 0.000 2.916 57 T HA 0.743 5.093 4.350 -0.000 0.000 0.298 57 T C -1.655 173.308 174.700 0.440 0.000 1.031 57 T CA -0.717 61.518 62.100 0.225 0.000 0.993 57 T CB 0.903 69.841 68.868 0.117 0.000 1.045 57 T HN 0.782 nan 8.240 nan 0.000 0.454 58 W N 1.438 122.807 121.300 0.114 0.000 2.926 58 W HA 0.714 5.374 4.660 -0.000 0.000 0.361 58 W C -1.405 175.178 176.519 0.106 0.000 1.195 58 W CA -0.977 56.443 57.345 0.126 0.000 1.177 58 W CB 0.426 30.011 29.460 0.207 0.000 1.453 58 W HN 0.594 nan 8.180 nan 0.000 0.571 59 S N 1.344 117.201 115.700 0.263 0.000 2.472 59 S HA 0.529 4.999 4.470 -0.000 0.000 0.303 59 S C -1.592 173.147 174.600 0.232 0.000 1.099 59 S CA -0.350 57.913 58.200 0.105 0.000 1.077 59 S CB 1.320 64.560 63.200 0.067 0.000 1.031 59 S HN 0.570 nan 8.310 nan 0.000 0.487 60 D N 2.613 123.091 120.400 0.130 0.000 2.402 60 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 60 D C 0.639 176.980 176.300 0.067 0.000 1.294 60 D CA -0.448 53.643 54.000 0.152 0.000 0.948 60 D CB 1.080 42.053 40.800 0.290 0.000 1.202 60 D HN 0.643 nan 8.370 nan 0.000 0.561 61 R N 0.701 121.220 120.500 0.033 0.000 2.236 61 R HA -0.020 4.320 4.340 -0.000 0.000 0.208 61 R C 1.764 178.076 176.300 0.021 0.000 1.036 61 R CA 1.274 57.381 56.100 0.011 0.000 1.001 61 R CB 0.170 30.467 30.300 -0.004 0.000 0.896 61 R HN 0.470 nan 8.270 nan 0.000 0.464 62 T N -1.488 113.083 114.554 0.029 0.000 3.007 62 T HA -0.003 4.347 4.350 -0.000 0.000 0.270 62 T C 1.715 176.450 174.700 0.059 0.000 1.107 62 T CA 0.682 62.802 62.100 0.032 0.000 1.118 62 T CB -0.060 68.821 68.868 0.021 0.000 0.889 62 T HN 0.148 nan 8.240 nan 0.000 0.506 63 L N 0.553 121.827 121.223 0.085 0.000 2.446 63 L HA 0.388 4.728 4.340 -0.000 0.000 0.219 63 L C 1.864 178.869 176.870 0.226 0.000 1.116 63 L CA -0.176 54.749 54.840 0.141 0.000 0.844 63 L CB -0.730 41.420 42.059 0.153 0.000 0.970 63 L HN 0.288 nan 8.230 nan 0.000 0.457 64 A N 0.783 123.670 122.820 0.111 0.000 2.520 64 A HA 0.172 4.492 4.320 -0.000 0.000 0.235 64 A C -0.695 176.997 177.584 0.179 0.000 1.065 64 A CA 0.145 52.199 52.037 0.030 0.000 0.764 64 A CB -0.238 18.732 19.000 -0.050 0.000 1.002 64 A HN 0.428 nan 8.150 nan 0.000 0.502 65 W N 1.356 122.627 121.300 -0.047 0.000 3.083 65 W HA 0.557 5.217 4.660 -0.000 0.000 0.333 65 W C -0.683 175.867 176.519 0.051 0.000 1.217 65 W CA -1.175 56.138 57.345 -0.054 0.000 1.170 65 W CB 0.936 30.277 29.460 -0.198 0.000 1.437 65 W HN 0.533 nan 8.180 nan 0.000 0.557 66 N N 1.523 120.420 118.700 0.329 0.000 2.406 66 N HA 0.064 4.803 4.740 -0.000 0.000 0.265 66 N C 0.333 176.071 175.510 0.380 0.000 1.203 66 N CA 0.509 53.714 53.050 0.258 0.000 0.945 66 N CB 0.920 39.586 38.487 0.297 0.000 1.165 66 N HN 0.547 nan 8.380 nan 0.000 0.485 67 S N 0.840 116.599 115.700 0.099 0.000 2.622 67 S HA 0.010 4.480 4.470 -0.000 0.000 0.236 67 S C 1.567 176.206 174.600 0.065 0.000 0.956 67 S CA -0.263 58.041 58.200 0.174 0.000 0.971 67 S CB -0.282 62.909 63.200 -0.015 0.000 0.782 67 S HN 0.513 nan 8.310 nan 0.000 0.468 68 S N 1.947 117.642 115.700 -0.009 0.000 2.370 68 S HA -0.184 4.285 4.470 -0.000 0.000 0.226 68 S C 0.925 175.289 174.600 -0.392 0.000 1.033 68 S CA 0.883 58.947 58.200 -0.227 0.000 1.011 68 S CB -0.721 62.299 63.200 -0.300 0.000 0.852 68 S HN 0.774 nan 8.310 nan 0.000 0.457 69 H N 0.732 119.835 119.070 0.055 0.000 2.505 69 H HA 0.615 5.171 4.556 -0.000 0.000 0.260 69 H C -0.558 174.813 175.328 0.072 0.000 1.168 69 H CA -0.229 55.840 56.048 0.035 0.000 0.945 69 H CB 0.221 29.974 29.762 -0.015 0.000 1.800 69 H HN 0.262 nan 8.280 nan 0.000 0.586 70 S N 0.987 116.812 115.700 0.209 0.000 2.579 70 S HA 0.379 4.849 4.470 -0.000 0.000 0.272 70 S C -2.669 172.094 174.600 0.271 0.000 1.141 70 S CA -1.221 57.143 58.200 0.274 0.000 0.843 70 S CB 2.570 66.049 63.200 0.464 0.000 1.122 70 S HN 0.029 nan 8.310 nan 0.000 0.468 71 P HA 0.066 nan 4.420 nan 0.000 0.264 71 P C -0.035 177.507 177.300 0.402 0.000 1.179 71 P CA 0.266 63.511 63.100 0.241 0.000 0.763 71 P CB 0.302 32.109 31.700 0.178 0.000 0.806 72 D N 1.592 122.155 120.400 0.273 0.000 2.398 72 D HA 0.004 4.644 4.640 -0.000 0.000 0.210 72 D C -0.088 176.342 176.300 0.218 0.000 1.094 72 D CA 0.378 54.498 54.000 0.200 0.000 0.839 72 D CB 0.480 41.289 40.800 0.014 0.000 0.963 72 D HN 0.411 nan 8.370 nan 0.000 0.506 73 Q N 0.040 120.032 119.800 0.320 0.000 2.340 73 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 73 Q C -1.243 174.898 176.000 0.235 0.000 1.048 73 Q CA -1.010 54.955 55.803 0.269 0.000 0.832 73 Q CB 3.321 32.128 28.738 0.115 0.000 1.373 73 Q HN 0.097 nan 8.270 nan 0.000 0.409 74 V N -1.793 118.241 119.914 0.201 0.000 3.078 74 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 74 V C -0.552 175.568 176.094 0.045 0.000 1.138 74 V CA -0.841 61.501 62.300 0.070 0.000 1.007 74 V CB 2.124 33.928 31.823 -0.033 0.000 1.045 74 V HN 0.688 nan 8.190 nan 0.000 0.432 75 S N 1.467 117.175 115.700 0.013 0.000 2.525 75 S HA 0.783 5.253 4.470 -0.000 0.000 0.278 75 S C -0.348 174.246 174.600 -0.010 0.000 1.234 75 S CA -0.508 57.694 58.200 0.004 0.000 1.058 75 S CB 1.296 64.495 63.200 -0.002 0.000 0.983 75 S HN 0.866 nan 8.310 nan 0.000 0.495 76 V N 4.623 124.531 119.914 -0.009 0.000 2.638 76 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 76 V C -2.561 173.515 176.094 -0.031 0.000 1.052 76 V CA -2.382 59.906 62.300 -0.021 0.000 0.885 76 V CB 1.726 33.540 31.823 -0.014 0.000 0.999 76 V HN 0.596 nan 8.190 nan 0.000 0.424 77 P HA 0.141 nan 4.420 nan 0.000 0.264 77 P C 1.184 178.438 177.300 -0.077 0.000 1.193 77 P CA 0.053 63.124 63.100 -0.049 0.000 0.763 77 P CB 0.423 32.100 31.700 -0.037 0.000 0.810 78 I N 1.087 121.571 120.570 -0.143 0.000 2.700 78 I HA -0.219 3.950 4.170 -0.000 0.000 0.261 78 I C 1.613 177.657 176.117 -0.123 0.000 1.219 78 I CA 1.691 62.869 61.300 -0.203 0.000 1.463 78 I CB -0.853 36.877 38.000 -0.449 0.000 1.092 78 I HN 0.224 nan 8.210 nan 0.000 0.452 79 S N 0.377 116.025 115.700 -0.087 0.000 2.442 79 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 79 S C 1.779 176.361 174.600 -0.031 0.000 1.007 79 S CA 1.221 59.388 58.200 -0.056 0.000 0.965 79 S CB -0.606 62.568 63.200 -0.043 0.000 0.773 79 S HN 0.541 nan 8.310 nan 0.000 0.504 80 S N 0.778 116.462 115.700 -0.026 0.000 2.575 80 S HA 0.453 4.923 4.470 -0.000 0.000 0.215 80 S C 0.194 174.810 174.600 0.028 0.000 0.966 80 S CA -0.263 57.932 58.200 -0.008 0.000 0.911 80 S CB -0.166 63.022 63.200 -0.021 0.000 0.780 80 S HN 0.426 nan 8.310 nan 0.000 0.514 81 L N 0.099 121.348 121.223 0.043 0.000 2.341 81 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 81 L C -0.702 176.267 176.870 0.165 0.000 1.009 81 L CA -0.990 53.929 54.840 0.132 0.000 0.819 81 L CB 1.425 43.576 42.059 0.153 0.000 1.323 81 L HN 0.327 nan 8.230 nan 0.000 0.425 82 W N 3.012 124.356 121.300 0.075 0.000 2.216 82 W HA 0.466 5.126 4.660 -0.000 0.000 0.326 82 W C -1.068 175.454 176.519 0.005 0.000 1.319 82 W CA 0.096 57.454 57.345 0.021 0.000 1.213 82 W CB 0.745 30.206 29.460 0.002 0.000 1.171 82 W HN 0.088 nan 8.180 nan 0.000 0.557 83 V N 8.415 127.685 119.914 -1.073 0.000 2.709 83 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 83 V C -1.862 173.088 176.094 -1.906 0.000 1.062 83 V CA -2.156 59.406 62.300 -1.230 0.000 0.901 83 V CB 2.033 33.521 31.823 -0.558 0.000 1.003 83 V HN 0.459 nan 8.190 nan 0.000 0.425 84 P HA 0.115 nan 4.420 nan 0.000 0.268 84 P C -0.475 176.506 177.300 -0.531 0.000 1.204 84 P CA -0.072 62.338 63.100 -1.151 0.000 0.768 84 P CB 0.353 31.660 31.700 -0.654 0.000 0.842 85 D N 3.698 123.962 120.400 -0.228 0.000 2.934 85 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 85 D C -0.074 176.260 176.300 0.056 0.000 1.158 85 D CA -0.011 53.961 54.000 -0.047 0.000 0.971 85 D CB -0.655 40.207 40.800 0.103 0.000 1.123 85 D HN 0.264 nan 8.370 nan 0.000 0.467 86 L N 0.439 121.671 121.223 0.014 0.000 2.397 86 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 86 L C 0.581 177.503 176.870 0.086 0.000 1.148 86 L CA -0.457 54.442 54.840 0.099 0.000 0.825 86 L CB 0.998 43.110 42.059 0.088 0.000 1.117 86 L HN 0.281 nan 8.230 nan 0.000 0.456 87 A N 2.281 125.191 122.820 0.150 0.000 2.515 87 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 87 A C -0.714 176.984 177.584 0.190 0.000 1.059 87 A CA -0.571 51.494 52.037 0.047 0.000 0.698 87 A CB 1.635 20.498 19.000 -0.229 0.000 1.289 87 A HN 0.727 nan 8.150 nan 0.000 0.404 88 A N 0.890 123.811 122.820 0.168 0.000 2.302 88 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 88 A C 0.088 177.839 177.584 0.279 0.000 1.235 88 A CA -0.291 51.930 52.037 0.307 0.000 0.876 88 A CB -0.382 18.882 19.000 0.440 0.000 1.133 88 A HN 0.840 nan 8.150 nan 0.000 0.533 89 Y N 2.041 122.462 120.300 0.203 0.000 2.333 89 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 89 Y C 2.014 178.022 175.900 0.181 0.000 1.144 89 Y CA 2.088 60.326 58.100 0.230 0.000 1.228 89 Y CB 0.036 38.650 38.460 0.256 0.000 0.985 89 Y HN 0.832 nan 8.280 nan 0.000 0.542 90 N N -0.196 118.719 118.700 0.358 0.000 2.238 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.222 90 N C 0.018 175.710 175.510 0.302 0.000 1.133 90 N CA 0.318 53.542 53.050 0.290 0.000 0.854 90 N CB -0.195 38.447 38.487 0.259 0.000 1.041 90 N HN 0.039 nan 8.380 nan 0.000 0.510 91 A N 1.204 124.162 122.820 0.230 0.000 2.425 91 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 91 A C 1.101 178.643 177.584 -0.071 0.000 1.084 91 A CA -0.546 51.477 52.037 -0.024 0.000 0.781 91 A CB -0.065 18.870 19.000 -0.108 0.000 1.019 91 A HN 0.498 nan 8.150 nan 0.000 0.490 92 I N -0.143 120.342 120.570 -0.141 0.000 4.147 92 I HA 0.310 4.480 4.170 -0.000 0.000 0.329 92 I C 0.304 176.351 176.117 -0.118 0.000 1.424 92 I CA 0.204 61.451 61.300 -0.089 0.000 1.127 92 I CB -0.066 37.911 38.000 -0.037 0.000 1.128 92 I HN 0.459 nan 8.210 nan 0.000 0.417 93 S N -0.105 115.491 115.700 -0.173 0.000 2.618 93 S HA 0.511 4.981 4.470 -0.000 0.000 0.277 93 S C -0.674 173.829 174.600 -0.162 0.000 1.138 93 S CA -0.876 57.234 58.200 -0.150 0.000 0.844 93 S CB 2.045 65.159 63.200 -0.143 0.000 1.127 93 S HN 0.189 nan 8.310 nan 0.000 0.474 94 K N 1.618 121.941 120.400 -0.130 0.000 2.436 94 K HA 0.269 4.589 4.320 -0.000 0.000 0.275 94 K C -2.385 174.147 176.600 -0.113 0.000 0.999 94 K CA -1.614 54.600 56.287 -0.121 0.000 0.980 94 K CB 0.135 32.575 32.500 -0.100 0.000 0.919 94 K HN 0.444 nan 8.250 nan 0.000 0.484 95 P HA -0.016 nan 4.420 nan 0.000 0.269 95 P C -1.055 176.199 177.300 -0.077 0.000 1.252 95 P CA 0.231 63.289 63.100 -0.070 0.000 0.780 95 P CB 0.376 32.062 31.700 -0.023 0.000 0.829 96 E N 3.258 123.402 120.200 -0.093 0.000 2.070 96 E HA 0.193 4.543 4.350 -0.000 0.000 0.282 96 E C -0.620 175.926 176.600 -0.090 0.000 1.104 96 E CA -0.604 55.747 56.400 -0.081 0.000 0.876 96 E CB 0.443 30.098 29.700 -0.076 0.000 1.055 96 E HN 0.157 nan 8.360 nan 0.000 0.401 97 V N 7.253 127.128 119.914 -0.065 0.000 2.408 97 V HA 0.031 4.151 4.120 -0.000 0.000 0.267 97 V C 1.145 177.207 176.094 -0.053 0.000 1.047 97 V CA 0.016 62.279 62.300 -0.061 0.000 0.937 97 V CB 0.974 32.788 31.823 -0.016 0.000 0.999 97 V HN 0.779 nan 8.190 nan 0.000 0.472 98 L N 3.823 125.007 121.223 -0.065 0.000 2.529 98 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 98 L C 1.111 177.954 176.870 -0.044 0.000 1.113 98 L CA 0.324 55.136 54.840 -0.046 0.000 0.861 98 L CB -0.188 41.849 42.059 -0.035 0.000 1.012 98 L HN 0.802 nan 8.230 nan 0.000 0.461 99 T N -3.215 111.304 114.554 -0.058 0.000 2.950 99 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 99 T C -2.591 172.092 174.700 -0.029 0.000 1.035 99 T CA -2.143 59.918 62.100 -0.065 0.000 1.028 99 T CB 1.195 69.987 68.868 -0.127 0.000 1.109 99 T HN -0.270 nan 8.240 nan 0.000 0.514 100 P HA 0.122 nan 4.420 nan 0.000 0.262 100 P C -0.458 176.871 177.300 0.049 0.000 1.182 100 P CA 0.017 63.117 63.100 -0.000 0.000 0.761 100 P CB 0.136 31.827 31.700 -0.014 0.000 0.795 101 Q N 2.305 122.144 119.800 0.065 0.000 3.181 101 Q HA 0.263 4.603 4.340 -0.000 0.000 0.293 101 Q C -0.487 175.554 176.000 0.069 0.000 1.406 101 Q CA -0.033 55.850 55.803 0.132 0.000 1.026 101 Q CB -0.269 28.513 28.738 0.073 0.000 1.630 101 Q HN 0.411 nan 8.270 nan 0.000 0.553 102 L N 0.403 121.702 121.223 0.125 0.000 2.365 102 L HA 0.794 5.134 4.340 -0.000 0.000 0.273 102 L C -0.347 176.600 176.870 0.129 0.000 1.000 102 L CA -1.017 53.857 54.840 0.056 0.000 0.819 102 L CB 1.736 43.812 42.059 0.027 0.000 1.284 102 L HN 0.233 nan 8.230 nan 0.000 0.418 103 A N 2.300 125.148 122.820 0.046 0.000 2.320 103 A HA 0.805 5.125 4.320 -0.000 0.000 0.334 103 A C -0.672 176.928 177.584 0.027 0.000 1.147 103 A CA -0.610 51.478 52.037 0.086 0.000 0.820 103 A CB 1.390 20.387 19.000 -0.005 0.000 1.218 103 A HN 0.678 nan 8.150 nan 0.000 0.482 104 R N 0.717 121.223 120.500 0.009 0.000 2.229 104 R HA 0.542 4.882 4.340 -0.000 0.000 0.328 104 R C -1.359 174.924 176.300 -0.029 0.000 1.009 104 R CA -0.010 56.087 56.100 -0.005 0.000 0.864 104 R CB 0.783 31.075 30.300 -0.013 0.000 1.085 104 R HN 0.427 nan 8.270 nan 0.000 0.453 105 V N 5.619 125.551 119.914 0.030 0.000 2.448 105 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 105 V C -0.260 175.914 176.094 0.133 0.000 1.025 105 V CA -0.878 61.457 62.300 0.058 0.000 0.859 105 V CB 1.803 33.709 31.823 0.137 0.000 0.988 105 V HN 0.500 nan 8.190 nan 0.000 0.431 106 V N 3.760 123.663 119.914 -0.018 0.000 2.743 106 V HA 0.229 4.349 4.120 -0.000 0.000 0.301 106 V C 1.525 177.344 176.094 -0.459 0.000 1.057 106 V CA 0.367 62.586 62.300 -0.135 0.000 1.006 106 V CB 1.787 33.524 31.823 -0.143 0.000 1.024 106 V HN 1.056 nan 8.190 nan 0.000 0.473 107 S N 1.254 116.414 115.700 -0.899 0.000 2.469 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 107 S C 1.129 175.214 174.600 -0.858 0.000 0.998 107 S CA 1.277 58.428 58.200 -1.748 0.000 0.957 107 S CB -0.481 61.706 63.200 -1.689 0.000 0.764 107 S HN 0.967 nan 8.310 nan 0.000 0.514 108 D N 0.058 120.176 120.400 -0.470 0.000 2.340 108 D HA 0.266 4.905 4.640 -0.000 0.000 0.220 108 D C 1.414 177.605 176.300 -0.181 0.000 1.039 108 D CA 0.629 54.468 54.000 -0.269 0.000 0.866 108 D CB -0.551 40.137 40.800 -0.187 0.000 0.913 108 D HN 0.603 nan 8.370 nan 0.000 0.523 109 G N -0.289 108.399 108.800 -0.187 0.000 2.179 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G C -0.110 174.724 174.900 -0.110 0.000 0.990 109 G CA -0.304 44.742 45.100 -0.090 0.000 0.646 109 G HN 0.275 nan 8.290 nan 0.000 0.517 110 E N 0.516 120.629 120.200 -0.144 0.000 2.376 110 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 110 E C 0.311 176.758 176.600 -0.255 0.000 1.009 110 E CA 0.028 56.321 56.400 -0.178 0.000 0.902 110 E CB 1.821 31.441 29.700 -0.135 0.000 0.972 110 E HN 0.319 nan 8.360 nan 0.000 0.439 111 V N 3.867 123.498 119.914 -0.472 0.000 2.555 111 V HA 0.369 4.489 4.120 -0.000 0.000 0.302 111 V C -0.425 175.318 176.094 -0.586 0.000 1.038 111 V CA -1.017 60.903 62.300 -0.633 0.000 0.887 111 V CB 1.804 32.905 31.823 -1.204 0.000 0.991 111 V HN 0.437 nan 8.190 nan 0.000 0.434 112 L N 4.921 125.949 121.223 -0.324 0.000 2.343 112 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 112 L C -1.527 175.344 176.870 0.002 0.000 0.996 112 L CA -0.342 54.410 54.840 -0.146 0.000 0.831 112 L CB 1.372 43.389 42.059 -0.071 0.000 1.232 112 L HN 0.661 nan 8.230 nan 0.000 0.413 113 Y N 6.056 126.328 120.300 -0.046 0.000 2.331 113 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 113 Y C -0.897 175.042 175.900 0.065 0.000 0.960 113 Y CA -1.306 56.826 58.100 0.053 0.000 1.130 113 Y CB 1.824 40.416 38.460 0.219 0.000 1.164 113 Y HN 0.732 nan 8.280 nan 0.000 0.458 114 M N 10.348 129.747 119.600 -0.335 0.000 2.400 114 M HA 0.370 4.850 4.480 -0.000 0.000 0.241 114 M C -2.928 173.098 176.300 -0.456 0.000 1.158 114 M CA -1.700 53.402 55.300 -0.330 0.000 0.613 114 M CB 0.766 33.256 32.600 -0.184 0.000 1.615 114 M HN 0.363 nan 8.290 nan 0.000 0.371 115 P HA 0.125 nan 4.420 nan 0.000 0.275 115 P C -0.591 176.563 177.300 -0.243 0.000 1.228 115 P CA -0.030 62.810 63.100 -0.433 0.000 0.786 115 P CB 1.287 32.718 31.700 -0.450 0.000 0.927 116 S N 2.023 117.608 115.700 -0.192 0.000 2.499 116 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 116 S C -0.089 174.421 174.600 -0.149 0.000 1.257 116 S CA -0.565 57.626 58.200 -0.015 0.000 1.050 116 S CB -0.703 62.543 63.200 0.075 0.000 0.937 116 S HN 0.244 nan 8.310 nan 0.000 0.490 117 I N 4.681 125.038 120.570 -0.355 0.000 2.509 117 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 117 I C 0.125 175.899 176.117 -0.571 0.000 1.020 117 I CA -0.751 60.249 61.300 -0.499 0.000 1.088 117 I CB 1.977 39.599 38.000 -0.631 0.000 1.267 117 I HN 0.492 nan 8.210 nan 0.000 0.430 118 R N 5.728 126.055 120.500 -0.290 0.000 2.338 118 R HA 0.553 4.893 4.340 -0.000 0.000 0.317 118 R C -1.150 175.073 176.300 -0.128 0.000 0.968 118 R CA -0.351 55.646 56.100 -0.171 0.000 0.849 118 R CB 1.553 31.801 30.300 -0.085 0.000 1.128 118 R HN 0.718 nan 8.270 nan 0.000 0.448 119 Q N 3.156 122.922 119.800 -0.056 0.000 2.391 119 Q HA 0.348 4.688 4.340 -0.000 0.000 0.279 119 Q C -1.441 174.367 176.000 -0.320 0.000 1.028 119 Q CA -0.839 54.853 55.803 -0.186 0.000 0.836 119 Q CB 2.099 30.732 28.738 -0.176 0.000 1.414 119 Q HN 0.568 nan 8.270 nan 0.000 0.397 120 R N 1.536 121.776 120.500 -0.434 0.000 2.540 120 R HA 0.635 4.975 4.340 -0.000 0.000 0.287 120 R C -1.091 174.827 176.300 -0.637 0.000 0.980 120 R CA -0.180 55.710 56.100 -0.349 0.000 0.966 120 R CB 1.035 31.252 30.300 -0.139 0.000 1.106 120 R HN 0.363 nan 8.270 nan 0.000 0.480 121 F N -0.754 119.231 119.950 0.057 0.000 2.588 121 F HA 0.339 4.866 4.527 -0.000 0.000 0.314 121 F C 0.266 176.092 175.800 0.045 0.000 1.069 121 F CA -0.953 57.080 58.000 0.055 0.000 0.931 121 F CB 2.159 41.194 39.000 0.058 0.000 1.260 121 F HN 0.291 nan 8.300 nan 0.000 0.465 122 S N 1.940 117.789 115.700 0.249 0.000 2.438 122 S HA 0.796 5.266 4.470 -0.000 0.000 0.293 122 S C -0.667 174.029 174.600 0.161 0.000 1.141 122 S CA -0.269 58.028 58.200 0.162 0.000 1.080 122 S CB -0.058 63.215 63.200 0.121 0.000 0.978 122 S HN 0.952 nan 8.310 nan 0.000 0.479 123 c N 2.479 121.152 118.600 0.122 0.000 3.249 123 c HA 0.548 5.118 4.570 -0.000 0.000 0.350 123 c C -0.989 173.143 174.090 0.070 0.000 1.431 123 c CA -1.022 55.360 56.329 0.088 0.000 1.209 123 c CB 0.394 42.946 42.510 0.070 0.000 1.546 123 c HN 0.654 nan 8.230 nan 0.000 0.450 124 D N 0.773 121.201 120.400 0.048 0.000 2.342 124 D HA 0.366 5.006 4.640 -0.000 0.000 0.260 124 D C 0.819 177.136 176.300 0.028 0.000 1.278 124 D CA 0.238 54.255 54.000 0.029 0.000 0.910 124 D CB 1.081 41.886 40.800 0.007 0.000 1.079 124 D HN 0.476 nan 8.370 nan 0.000 0.496 125 V N 2.685 122.617 119.914 0.029 0.000 3.647 125 V HA -0.018 4.102 4.120 -0.000 0.000 0.279 125 V C 1.015 177.081 176.094 -0.047 0.000 1.314 125 V CA 0.202 62.511 62.300 0.015 0.000 1.125 125 V CB -0.522 31.342 31.823 0.068 0.000 0.907 125 V HN 0.616 nan 8.190 nan 0.000 0.434 126 S N 1.238 116.916 115.700 -0.037 0.000 2.552 126 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 126 S C 1.340 175.888 174.600 -0.086 0.000 1.304 126 S CA 0.530 58.703 58.200 -0.045 0.000 1.063 126 S CB 0.752 63.936 63.200 -0.028 0.000 0.848 126 S HN 1.318 nan 8.310 nan 0.000 0.499 127 G N 1.300 110.053 108.800 -0.078 0.000 2.176 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 127 G C 0.635 175.448 174.900 -0.145 0.000 0.979 127 G CA 0.212 45.253 45.100 -0.098 0.000 0.641 127 G HN 1.390 nan 8.290 nan 0.000 0.530 128 V N 0.657 120.466 119.914 -0.174 0.000 2.380 128 V HA -0.063 4.057 4.120 -0.000 0.000 0.251 128 V C 1.847 177.892 176.094 -0.082 0.000 1.063 128 V CA 3.079 65.240 62.300 -0.232 0.000 1.055 128 V CB -0.007 31.701 31.823 -0.192 0.000 0.657 128 V HN 0.474 nan 8.190 nan 0.000 0.455 129 D N -0.084 120.299 120.400 -0.029 0.000 2.561 129 D HA 0.143 4.783 4.640 -0.000 0.000 0.232 129 D C 0.409 176.694 176.300 -0.025 0.000 1.198 129 D CA 0.507 54.504 54.000 -0.006 0.000 0.826 129 D CB -0.215 40.593 40.800 0.014 0.000 0.992 129 D HN 0.709 nan 8.370 nan 0.000 0.490 130 T N -4.446 110.079 114.554 -0.047 0.000 2.926 130 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 130 T C 1.175 175.844 174.700 -0.051 0.000 1.054 130 T CA -0.726 61.347 62.100 -0.045 0.000 1.015 130 T CB 1.731 70.569 68.868 -0.049 0.000 1.167 130 T HN -0.134 nan 8.240 nan 0.000 0.526 131 E N 0.546 120.721 120.200 -0.042 0.000 2.058 131 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 131 E C 2.283 178.852 176.600 -0.052 0.000 0.997 131 E CA 1.815 58.192 56.400 -0.040 0.000 0.801 131 E CB -0.192 29.490 29.700 -0.031 0.000 0.746 131 E HN 0.806 nan 8.360 nan 0.000 0.450 132 S N -0.142 115.523 115.700 -0.057 0.000 2.474 132 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 132 S C 1.133 175.675 174.600 -0.097 0.000 0.997 132 S CA 0.604 58.764 58.200 -0.066 0.000 0.949 132 S CB -0.223 62.942 63.200 -0.058 0.000 0.766 132 S HN 0.440 nan 8.310 nan 0.000 0.517 133 G N 0.828 109.555 108.800 -0.122 0.000 2.796 133 G HA2 0.236 4.195 3.960 -0.000 0.000 0.226 133 G HA3 0.236 4.195 3.960 -0.000 0.000 0.226 133 G C -0.142 174.603 174.900 -0.259 0.000 1.381 133 G CA -0.491 44.486 45.100 -0.206 0.000 0.867 133 G HN 1.390 nan 8.290 nan 0.000 0.552 134 A N -0.911 121.631 122.820 -0.463 0.000 2.282 134 A HA 0.887 5.207 4.320 -0.000 0.000 0.319 134 A C 0.414 177.820 177.584 -0.297 0.000 1.121 134 A CA 0.613 52.398 52.037 -0.419 0.000 0.836 134 A CB 1.252 19.896 19.000 -0.592 0.000 1.146 134 A HN 1.619 nan 8.150 nan 0.000 0.494 135 T N 1.162 115.639 114.554 -0.128 0.000 2.934 135 T HA 0.328 4.678 4.350 -0.000 0.000 0.328 135 T C -0.769 173.935 174.700 0.008 0.000 1.068 135 T CA -0.201 61.875 62.100 -0.041 0.000 1.018 135 T CB 0.372 69.209 68.868 -0.051 0.000 1.009 135 T HN 0.768 nan 8.240 nan 0.000 0.471 136 c N 5.191 123.832 118.600 0.067 0.000 2.285 136 c HA 0.653 5.223 4.570 -0.000 0.000 0.335 136 c C 0.601 174.650 174.090 -0.068 0.000 1.267 136 c CA -0.807 55.536 56.329 0.024 0.000 1.762 136 c CB -0.705 41.836 42.510 0.052 0.000 2.365 136 c HN 0.965 nan 8.230 nan 0.000 0.527 137 R N 5.949 126.415 120.500 -0.056 0.000 2.294 137 R HA 0.672 5.012 4.340 -0.000 0.000 0.319 137 R C -1.095 175.140 176.300 -0.108 0.000 0.984 137 R CA -0.406 55.652 56.100 -0.070 0.000 0.861 137 R CB 0.532 30.813 30.300 -0.032 0.000 1.104 137 R HN 0.836 nan 8.270 nan 0.000 0.451 138 I N 4.616 125.089 120.570 -0.162 0.000 2.362 138 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 138 I C -0.319 175.751 176.117 -0.079 0.000 0.994 138 I CA -0.704 60.462 61.300 -0.223 0.000 1.158 138 I CB 1.815 39.511 38.000 -0.507 0.000 1.315 138 I HN 0.541 nan 8.210 nan 0.000 0.451 139 K N 8.034 128.449 120.400 0.025 0.000 2.316 139 K HA 0.642 4.962 4.320 -0.000 0.000 0.267 139 K C -1.392 175.310 176.600 0.170 0.000 1.025 139 K CA -0.373 55.947 56.287 0.056 0.000 0.896 139 K CB 0.957 33.475 32.500 0.030 0.000 1.124 139 K HN 0.562 nan 8.250 nan 0.000 0.451 140 I N 3.261 123.912 120.570 0.135 0.000 2.465 140 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 140 I C 0.114 176.373 176.117 0.237 0.000 1.014 140 I CA -0.588 60.848 61.300 0.228 0.000 1.093 140 I CB 2.289 40.375 38.000 0.142 0.000 1.267 140 I HN 0.838 nan 8.210 nan 0.000 0.431 141 G N 2.496 111.530 108.800 0.391 0.000 2.645 141 G HA2 0.397 4.356 3.960 -0.000 0.000 0.292 141 G HA3 0.397 4.356 3.960 -0.000 0.000 0.292 141 G C -1.450 173.692 174.900 0.403 0.000 1.415 141 G CA -0.586 44.731 45.100 0.362 0.000 0.785 141 G HN 0.451 nan 8.290 nan 0.000 0.483 142 S N -0.273 115.637 115.700 0.351 0.000 2.533 142 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 142 S C 1.080 175.907 174.600 0.379 0.000 1.304 142 S CA -0.233 58.174 58.200 0.345 0.000 1.063 142 S CB 0.123 63.538 63.200 0.358 0.000 0.881 142 S HN 0.550 nan 8.310 nan 0.000 0.493 143 W N 3.764 125.104 121.300 0.067 0.000 2.388 143 W HA -0.120 4.540 4.660 -0.000 0.000 0.294 143 W C 1.753 178.212 176.519 -0.101 0.000 1.212 143 W CA 1.624 58.915 57.345 -0.089 0.000 1.271 143 W CB -0.171 29.201 29.460 -0.146 0.000 1.126 143 W HN 0.900 nan 8.180 nan 0.000 0.535 144 T N -4.214 110.394 114.554 0.089 0.000 3.058 144 T HA 0.175 4.524 4.350 -0.000 0.000 0.278 144 T C -0.107 174.611 174.700 0.029 0.000 0.974 144 T CA -0.169 61.908 62.100 -0.038 0.000 0.893 144 T CB -0.340 68.469 68.868 -0.098 0.000 1.138 144 T HN -0.075 nan 8.240 nan 0.000 0.529 145 H N 2.950 122.180 119.070 0.267 0.000 2.587 145 H HA 0.326 4.881 4.556 -0.000 0.000 0.325 145 H C 0.236 175.618 175.328 0.090 0.000 1.012 145 H CA -0.642 55.466 56.048 0.100 0.000 1.213 145 H CB 0.969 30.779 29.762 0.080 0.000 1.431 145 H HN 0.606 nan 8.280 nan 0.000 0.492 146 H N 0.258 119.312 119.070 -0.026 0.000 2.408 146 H HA 0.059 4.615 4.556 -0.000 0.000 0.352 146 H C 0.933 176.168 175.328 -0.154 0.000 1.607 146 H CA 0.103 55.853 56.048 -0.495 0.000 1.445 146 H CB 0.767 30.070 29.762 -0.766 0.000 1.664 146 H HN 0.506 nan 8.280 nan 0.000 0.605 147 S N -0.128 115.638 115.700 0.108 0.000 2.474 147 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 147 S C 1.553 176.234 174.600 0.134 0.000 0.997 147 S CA 0.457 58.713 58.200 0.093 0.000 0.949 147 S CB -0.309 62.906 63.200 0.025 0.000 0.766 147 S HN 0.638 nan 8.310 nan 0.000 0.517 148 R N 0.481 121.160 120.500 0.298 0.000 2.299 148 R HA 0.267 4.607 4.340 -0.000 0.000 0.197 148 R C 1.642 177.990 176.300 0.081 0.000 0.971 148 R CA 0.766 56.975 56.100 0.181 0.000 1.030 148 R CB 0.004 30.430 30.300 0.209 0.000 0.932 148 R HN 0.590 nan 8.270 nan 0.000 0.477 149 E N -0.031 120.176 120.200 0.013 0.000 2.357 149 E HA 0.247 4.597 4.350 -0.000 0.000 0.202 149 E C 0.088 176.645 176.600 -0.072 0.000 0.855 149 E CA 0.258 56.608 56.400 -0.084 0.000 1.048 149 E CB 0.835 30.446 29.700 -0.147 0.000 1.037 149 E HN 0.034 nan 8.360 nan 0.000 0.499 150 I N 1.570 122.146 120.570 0.010 0.000 2.498 150 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 150 I C -0.767 175.404 176.117 0.089 0.000 1.032 150 I CA -0.719 60.614 61.300 0.055 0.000 1.073 150 I CB 2.118 40.185 38.000 0.112 0.000 1.251 150 I HN -0.027 nan 8.210 nan 0.000 0.426 151 S N 5.391 121.142 115.700 0.084 0.000 2.509 151 S HA 0.774 5.244 4.470 -0.000 0.000 0.297 151 S C -0.460 174.203 174.600 0.105 0.000 1.118 151 S CA -0.788 57.465 58.200 0.089 0.000 1.074 151 S CB 1.947 65.189 63.200 0.069 0.000 1.038 151 S HN 0.391 nan 8.310 nan 0.000 0.498 152 V N -0.198 119.779 119.914 0.105 0.000 2.448 152 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 152 V C -1.367 174.779 176.094 0.087 0.000 1.025 152 V CA -0.893 61.472 62.300 0.108 0.000 0.859 152 V CB 1.153 33.046 31.823 0.117 0.000 0.988 152 V HN 0.927 nan 8.190 nan 0.000 0.431 153 D N 4.220 124.673 120.400 0.088 0.000 2.646 153 D HA 0.524 5.163 4.640 -0.000 0.000 0.245 153 D C -3.018 173.323 176.300 0.068 0.000 1.099 153 D CA -2.115 51.927 54.000 0.070 0.000 0.849 153 D CB 2.008 42.848 40.800 0.065 0.000 1.448 153 D HN 0.385 nan 8.370 nan 0.000 0.489 154 P HA 0.088 nan 4.420 nan 0.000 0.268 154 P C -0.277 177.054 177.300 0.051 0.000 1.204 154 P CA 0.004 63.133 63.100 0.047 0.000 0.768 154 P CB 0.590 32.311 31.700 0.034 0.000 0.842 155 T N 1.093 115.679 114.554 0.055 0.000 2.952 155 T HA 0.607 4.957 4.350 -0.000 0.000 0.286 155 T C -0.173 174.556 174.700 0.048 0.000 1.024 155 T CA -0.487 61.646 62.100 0.055 0.000 1.029 155 T CB 1.047 69.955 68.868 0.066 0.000 1.094 155 T HN 0.300 nan 8.240 nan 0.000 0.515 156 T N 1.508 116.090 114.554 0.046 0.000 3.109 156 T HA 0.297 4.647 4.350 -0.000 0.000 0.311 156 T C 0.113 174.841 174.700 0.047 0.000 1.011 156 T CA -0.549 61.578 62.100 0.044 0.000 1.026 156 T CB 1.891 70.779 68.868 0.032 0.000 1.047 156 T HN 0.546 nan 8.240 nan 0.000 0.448 157 E N 1.722 121.957 120.200 0.058 0.000 2.476 157 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 157 E C 0.821 177.448 176.600 0.045 0.000 1.064 157 E CA -0.066 56.373 56.400 0.065 0.000 0.866 157 E CB -0.342 29.419 29.700 0.101 0.000 0.952 157 E HN 0.660 nan 8.360 nan 0.000 0.492 158 N N -0.602 118.117 118.700 0.032 0.000 2.672 158 N HA -0.244 4.495 4.740 -0.000 0.000 0.247 158 N C -0.676 174.836 175.510 0.004 0.000 1.137 158 N CA 1.106 54.166 53.050 0.017 0.000 0.825 158 N CB -1.077 37.419 38.487 0.016 0.000 1.165 158 N HN 0.235 nan 8.380 nan 0.000 0.578 159 S N -0.721 114.980 115.700 0.002 0.000 2.593 159 S HA 0.214 4.684 4.470 -0.000 0.000 0.269 159 S C 0.126 174.695 174.600 -0.051 0.000 1.334 159 S CA -0.950 57.230 58.200 -0.034 0.000 1.015 159 S CB 1.250 64.415 63.200 -0.059 0.000 0.912 159 S HN 0.223 nan 8.310 nan 0.000 0.541 160 D N 0.472 120.826 120.400 -0.077 0.000 2.601 160 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 160 D C 0.640 176.896 176.300 -0.073 0.000 1.140 160 D CA 0.576 54.532 54.000 -0.074 0.000 0.862 160 D CB 0.421 41.169 40.800 -0.087 0.000 1.192 160 D HN 0.485 nan 8.370 nan 0.000 0.480 161 D N 1.028 121.401 120.400 -0.045 0.000 2.178 161 D HA -0.099 4.540 4.640 -0.000 0.000 0.202 161 D C 1.071 177.356 176.300 -0.026 0.000 0.974 161 D CA 0.941 54.928 54.000 -0.021 0.000 0.841 161 D CB -0.009 40.773 40.800 -0.030 0.000 0.953 161 D HN 0.239 nan 8.370 nan 0.000 0.478 162 S N 0.630 116.302 115.700 -0.048 0.000 2.660 162 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 162 S C 1.445 176.032 174.600 -0.021 0.000 0.948 162 S CA -0.202 58.003 58.200 0.008 0.000 0.948 162 S CB 0.553 63.754 63.200 0.002 0.000 0.779 162 S HN 0.279 nan 8.310 nan 0.000 0.487 163 E N 1.281 121.387 120.200 -0.155 0.000 2.023 163 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 163 E C 0.490 176.862 176.600 -0.381 0.000 1.003 163 E CA 1.588 57.760 56.400 -0.381 0.000 0.809 163 E CB -0.073 29.202 29.700 -0.708 0.000 0.755 163 E HN 0.618 nan 8.360 nan 0.000 0.449 164 Y N -1.337 118.949 120.300 -0.023 0.000 2.467 164 Y HA 0.219 4.769 4.550 -0.000 0.000 0.250 164 Y C -0.139 175.689 175.900 -0.121 0.000 1.155 164 Y CA -0.758 57.260 58.100 -0.137 0.000 1.249 164 Y CB -0.040 38.176 38.460 -0.407 0.000 1.146 164 Y HN 0.006 nan 8.280 nan 0.000 0.524 165 F N 1.307 121.228 119.950 -0.049 0.000 2.538 165 F HA 0.195 4.722 4.527 -0.000 0.000 0.371 165 F C 1.045 176.829 175.800 -0.026 0.000 1.087 165 F CA -0.564 57.419 58.000 -0.029 0.000 1.250 165 F CB 0.618 39.614 39.000 -0.007 0.000 1.110 165 F HN -0.173 nan 8.300 nan 0.000 0.570 166 S N 5.089 120.401 115.700 -0.647 0.000 2.544 166 S HA -0.033 4.437 4.470 -0.000 0.000 0.290 166 S C 1.178 175.563 174.600 -0.357 0.000 1.276 166 S CA -0.052 57.888 58.200 -0.433 0.000 1.075 166 S CB 0.344 63.318 63.200 -0.376 0.000 0.849 166 S HN 0.840 nan 8.310 nan 0.000 0.494 167 Q N 3.977 123.569 119.800 -0.346 0.000 2.437 167 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 167 Q C 0.198 175.956 176.000 -0.404 0.000 0.972 167 Q CA 1.441 57.015 55.803 -0.382 0.000 0.903 167 Q CB -0.270 28.163 28.738 -0.509 0.000 0.967 167 Q HN 0.920 nan 8.270 nan 0.000 0.486 168 Y N 0.581 120.849 120.300 -0.052 0.000 2.449 168 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 168 Y C 1.115 176.990 175.900 -0.042 0.000 1.140 168 Y CA -0.504 57.574 58.100 -0.038 0.000 1.272 168 Y CB 0.367 38.805 38.460 -0.037 0.000 1.114 168 Y HN 0.030 nan 8.280 nan 0.000 0.525 169 S N 0.645 116.357 115.700 0.019 0.000 2.566 169 S HA -0.002 4.467 4.470 -0.000 0.000 0.280 169 S C 1.586 176.238 174.600 0.086 0.000 1.343 169 S CA -0.268 57.965 58.200 0.053 0.000 1.036 169 S CB 0.739 63.942 63.200 0.006 0.000 0.866 169 S HN 0.454 nan 8.310 nan 0.000 0.526 170 R N 1.131 121.647 120.500 0.027 0.000 2.193 170 R HA 0.110 4.449 4.340 -0.000 0.000 0.213 170 R C -0.263 175.820 176.300 -0.363 0.000 1.055 170 R CA 0.637 56.602 56.100 -0.225 0.000 0.995 170 R CB 0.045 30.067 30.300 -0.464 0.000 0.893 170 R HN 0.553 nan 8.270 nan 0.000 0.459 171 F N 0.338 120.429 119.950 0.235 0.000 2.457 171 F HA 0.261 4.788 4.527 -0.000 0.000 0.330 171 F C 0.280 176.272 175.800 0.319 0.000 1.069 171 F CA -0.976 57.195 58.000 0.285 0.000 1.009 171 F CB 0.998 40.225 39.000 0.380 0.000 1.276 171 F HN -0.080 nan 8.300 nan 0.000 0.492 172 E N 0.168 120.589 120.200 0.369 0.000 2.340 172 E HA 0.594 4.944 4.350 -0.000 0.000 0.273 172 E C -1.620 174.952 176.600 -0.047 0.000 0.891 172 E CA -0.792 55.697 56.400 0.148 0.000 0.757 172 E CB 2.392 32.154 29.700 0.104 0.000 1.231 172 E HN 0.482 nan 8.360 nan 0.000 0.439 173 I N 3.232 123.622 120.570 -0.300 0.000 2.331 173 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 173 I C 0.850 176.877 176.117 -0.151 0.000 0.998 173 I CA -0.478 60.635 61.300 -0.311 0.000 1.267 173 I CB 0.972 38.643 38.000 -0.548 0.000 1.386 173 I HN 0.587 nan 8.210 nan 0.000 0.476 174 L N 4.071 125.235 121.223 -0.098 0.000 2.202 174 L HA 0.246 4.586 4.340 -0.000 0.000 0.205 174 L C 0.182 177.009 176.870 -0.073 0.000 1.083 174 L CA 0.793 55.590 54.840 -0.072 0.000 0.790 174 L CB -0.009 42.014 42.059 -0.060 0.000 0.942 174 L HN 0.604 nan 8.230 nan 0.000 0.452 175 D N -1.589 118.761 120.400 -0.085 0.000 2.706 175 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 175 D C -1.545 174.708 176.300 -0.078 0.000 1.233 175 D CA -0.121 53.838 54.000 -0.068 0.000 0.768 175 D CB 2.866 43.635 40.800 -0.051 0.000 1.490 175 D HN -0.351 nan 8.370 nan 0.000 0.458 176 V N 2.135 122.021 119.914 -0.046 0.000 2.483 176 V HA 0.655 4.775 4.120 -0.000 0.000 0.297 176 V C 0.110 176.204 176.094 -0.000 0.000 1.027 176 V CA -0.576 61.713 62.300 -0.017 0.000 0.855 176 V CB 1.599 33.453 31.823 0.052 0.000 0.995 176 V HN 0.713 nan 8.190 nan 0.000 0.424 177 T N 1.950 116.502 114.554 -0.004 0.000 2.924 177 T HA 0.784 5.133 4.350 -0.000 0.000 0.291 177 T C -1.021 173.682 174.700 0.005 0.000 1.045 177 T CA -0.935 61.164 62.100 -0.001 0.000 1.015 177 T CB 2.311 71.173 68.868 -0.010 0.000 1.103 177 T HN 0.570 nan 8.240 nan 0.000 0.496 178 Q N 1.114 120.918 119.800 0.007 0.000 2.356 178 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 178 Q C -1.286 174.716 176.000 0.004 0.000 1.058 178 Q CA -0.975 54.832 55.803 0.007 0.000 0.802 178 Q CB 3.017 31.764 28.738 0.014 0.000 1.303 178 Q HN 0.744 nan 8.270 nan 0.000 0.444 179 K N 1.598 121.998 120.400 -0.000 0.000 2.324 179 K HA 0.346 4.666 4.320 -0.000 0.000 0.253 179 K C -1.085 175.516 176.600 0.003 0.000 0.932 179 K CA -0.581 55.705 56.287 -0.001 0.000 0.799 179 K CB 1.997 34.492 32.500 -0.008 0.000 1.154 179 K HN 0.456 nan 8.250 nan 0.000 0.425 180 K N 3.426 123.831 120.400 0.007 0.000 2.227 180 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 180 K C -0.792 175.811 176.600 0.004 0.000 1.041 180 K CA -0.420 55.875 56.287 0.013 0.000 0.905 180 K CB 0.697 33.209 32.500 0.020 0.000 1.068 180 K HN 0.604 nan 8.250 nan 0.000 0.470 181 N N 0.859 119.561 118.700 0.003 0.000 2.453 181 N HA 0.249 4.989 4.740 -0.000 0.000 0.290 181 N C -1.381 174.132 175.510 0.006 0.000 1.250 181 N CA -0.651 52.393 53.050 -0.009 0.000 0.815 181 N CB 2.041 40.509 38.487 -0.032 0.000 1.381 181 N HN 0.334 nan 8.380 nan 0.000 0.510 182 S N 0.556 116.252 115.700 -0.007 0.000 2.736 182 S HA 0.473 4.943 4.470 -0.000 0.000 0.285 182 S C -1.356 173.226 174.600 -0.031 0.000 1.163 182 S CA -0.514 57.690 58.200 0.008 0.000 1.025 182 S CB 0.433 63.635 63.200 0.003 0.000 1.030 182 S HN 0.246 nan 8.310 nan 0.000 0.486 183 V N 4.022 123.917 119.914 -0.030 0.000 2.604 183 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 183 V C -0.126 175.862 176.094 -0.176 0.000 1.043 183 V CA -0.648 61.534 62.300 -0.196 0.000 0.888 183 V CB 2.314 33.873 31.823 -0.440 0.000 0.995 183 V HN 0.835 nan 8.190 nan 0.000 0.429 184 T N 4.446 118.865 114.554 -0.226 0.000 2.756 184 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 184 T C -0.772 173.807 174.700 -0.201 0.000 0.985 184 T CA -0.117 61.932 62.100 -0.085 0.000 0.955 184 T CB 0.190 69.034 68.868 -0.041 0.000 0.930 184 T HN 0.391 nan 8.240 nan 0.000 0.451 185 Y N 0.921 121.273 120.300 0.087 0.000 2.335 185 Y HA 0.257 4.807 4.550 -0.000 0.000 0.323 185 Y C 1.999 177.914 175.900 0.024 0.000 1.224 185 Y CA -0.848 57.269 58.100 0.029 0.000 1.241 185 Y CB 0.834 39.273 38.460 -0.035 0.000 1.235 185 Y HN 0.615 nan 8.280 nan 0.000 0.492 186 S N -0.018 115.773 115.700 0.152 0.000 2.400 186 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 186 S C 2.073 176.722 174.600 0.081 0.000 1.025 186 S CA 1.450 59.703 58.200 0.088 0.000 0.993 186 S CB -0.828 62.411 63.200 0.066 0.000 0.808 186 S HN 0.962 nan 8.310 nan 0.000 0.478 187 C N 0.903 120.254 119.300 0.085 0.000 2.403 187 C HA 0.092 4.551 4.460 -0.000 0.000 0.282 187 C C 1.037 176.056 174.990 0.050 0.000 1.297 187 C CA -1.091 57.949 59.018 0.035 0.000 1.785 187 C CB -1.907 25.812 27.740 -0.035 0.000 1.963 187 C HN 0.583 nan 8.230 nan 0.000 0.507 188 C N -1.022 118.337 119.300 0.098 0.000 3.171 188 C HA 0.491 4.951 4.460 -0.000 0.000 0.336 188 C C -1.746 173.321 174.990 0.128 0.000 1.198 188 C CA -0.498 58.594 59.018 0.124 0.000 1.319 188 C CB 1.355 29.218 27.740 0.205 0.000 1.682 188 C HN 0.234 nan 8.230 nan 0.000 0.497 189 P HA 0.072 nan 4.420 nan 0.000 0.240 189 P C 0.269 177.560 177.300 -0.014 0.000 1.190 189 P CA 1.139 64.254 63.100 0.026 0.000 0.781 189 P CB 0.474 32.173 31.700 -0.003 0.000 0.931 190 E N 0.039 120.220 120.200 -0.032 0.000 2.302 190 E HA 0.547 4.897 4.350 -0.000 0.000 0.255 190 E C -0.148 176.384 176.600 -0.113 0.000 1.099 190 E CA -0.865 55.418 56.400 -0.195 0.000 0.929 190 E CB 1.184 30.569 29.700 -0.525 0.000 1.203 190 E HN -0.067 nan 8.360 nan 0.000 0.459 191 A N 0.812 123.513 122.820 -0.198 0.000 2.312 191 A HA 0.546 4.866 4.320 -0.000 0.000 0.326 191 A C -1.389 176.097 177.584 -0.164 0.000 1.172 191 A CA -0.402 51.591 52.037 -0.073 0.000 0.821 191 A CB 0.271 19.238 19.000 -0.055 0.000 1.166 191 A HN 0.464 nan 8.150 nan 0.000 0.493 192 Y N 0.755 121.152 120.300 0.162 0.000 2.364 192 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 192 Y C 0.528 176.518 175.900 0.150 0.000 0.975 192 Y CA -0.405 57.821 58.100 0.209 0.000 1.089 192 Y CB 1.684 40.325 38.460 0.301 0.000 1.192 192 Y HN 0.697 nan 8.280 nan 0.000 0.454 193 E N 2.224 122.574 120.200 0.250 0.000 2.313 193 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 193 E C -1.234 175.463 176.600 0.163 0.000 1.038 193 E CA -0.596 55.900 56.400 0.159 0.000 0.863 193 E CB 1.168 30.939 29.700 0.119 0.000 1.060 193 E HN 0.686 nan 8.360 nan 0.000 0.402 194 D N -1.065 119.388 120.400 0.089 0.000 2.596 194 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 194 D C -1.349 174.976 176.300 0.043 0.000 1.181 194 D CA -0.761 53.276 54.000 0.062 0.000 0.856 194 D CB 1.153 41.924 40.800 -0.048 0.000 1.498 194 D HN 0.103 nan 8.370 nan 0.000 0.446 195 V N 0.658 120.601 119.914 0.048 0.000 2.398 195 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 195 V C -0.188 175.911 176.094 0.007 0.000 1.026 195 V CA -0.686 61.631 62.300 0.028 0.000 0.868 195 V CB 1.307 33.152 31.823 0.037 0.000 0.982 195 V HN 0.541 nan 8.190 nan 0.000 0.443 196 E N 3.154 123.350 120.200 -0.007 0.000 2.115 196 E HA 0.422 4.772 4.350 -0.000 0.000 0.282 196 E C -1.086 175.502 176.600 -0.020 0.000 0.987 196 E CA -0.390 55.998 56.400 -0.019 0.000 0.797 196 E CB 1.888 31.574 29.700 -0.023 0.000 1.086 196 E HN 0.482 nan 8.360 nan 0.000 0.397 197 V N 3.294 123.188 119.914 -0.034 0.000 2.364 197 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 197 V C -0.075 175.999 176.094 -0.033 0.000 1.036 197 V CA -0.491 61.797 62.300 -0.018 0.000 0.880 197 V CB 1.369 33.184 31.823 -0.013 0.000 0.991 197 V HN 0.576 nan 8.190 nan 0.000 0.460 198 S N 5.822 121.505 115.700 -0.028 0.000 2.410 198 S HA 0.482 4.952 4.470 -0.000 0.000 0.304 198 S C -0.399 174.150 174.600 -0.085 0.000 1.095 198 S CA -0.343 57.825 58.200 -0.053 0.000 1.089 198 S CB 0.830 64.007 63.200 -0.039 0.000 0.968 198 S HN 0.576 nan 8.310 nan 0.000 0.480 199 L N 5.255 126.382 121.223 -0.160 0.000 2.255 199 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 199 L C -0.006 176.826 176.870 -0.063 0.000 1.046 199 L CA -0.006 54.665 54.840 -0.282 0.000 0.816 199 L CB 0.332 41.967 42.059 -0.707 0.000 1.197 199 L HN 0.600 nan 8.230 nan 0.000 0.427 200 N N 5.496 124.160 118.700 -0.061 0.000 2.439 200 N HA 0.438 5.178 4.740 -0.000 0.000 0.249 200 N C -1.423 174.099 175.510 0.019 0.000 1.003 200 N CA -0.417 52.618 53.050 -0.025 0.000 0.942 200 N CB 0.593 39.042 38.487 -0.063 0.000 1.115 200 N HN 0.502 nan 8.380 nan 0.000 0.505 201 F N 1.953 121.791 119.950 -0.186 0.000 2.645 201 F HA 0.626 5.152 4.527 -0.000 0.000 0.310 201 F C -1.137 174.632 175.800 -0.052 0.000 1.102 201 F CA -1.215 56.685 58.000 -0.166 0.000 0.952 201 F CB 1.076 39.919 39.000 -0.261 0.000 1.326 201 F HN 0.360 nan 8.300 nan 0.000 0.456 202 R N 1.374 121.867 120.500 -0.012 0.000 2.817 202 R HA 0.527 4.866 4.340 -0.000 0.000 0.268 202 R C -1.635 174.840 176.300 0.291 0.000 1.027 202 R CA -1.199 54.892 56.100 -0.015 0.000 0.928 202 R CB 1.924 32.194 30.300 -0.050 0.000 1.228 202 R HN 0.837 nan 8.270 nan 0.000 0.469 203 K N 2.034 122.566 120.400 0.221 0.000 2.383 203 K HA 0.089 4.409 4.320 -0.000 0.000 0.286 203 K C -0.565 176.021 176.600 -0.022 0.000 1.051 203 K CA -0.087 56.224 56.287 0.039 0.000 0.974 203 K CB 0.687 33.179 32.500 -0.013 0.000 0.968 203 K HN 0.446 nan 8.250 nan 0.000 0.475 204 K N 2.558 122.919 120.400 -0.065 0.000 2.440 204 K HA 0.060 4.379 4.320 -0.000 0.000 0.270 204 K C 0.479 177.061 176.600 -0.029 0.000 0.980 204 K CA 1.051 57.325 56.287 -0.022 0.000 0.953 204 K CB 0.325 32.816 32.500 -0.015 0.000 0.925 204 K HN 0.912 nan 8.250 nan 0.000 0.497 205 G N 0.000 108.793 108.800 -0.012 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925