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 2wub_1_R DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIN GTYIHWVRQA PGKGLEWVGG DATA SEQUENCE IPAGGATYYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAKWXAWPF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.623 176.600 0.039 0.000 1.382 1 E CA 0.000 56.443 56.400 0.072 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 V N 3.716 123.597 119.914 -0.057 0.000 2.614 2 V HA 0.505 4.622 4.120 -0.005 0.000 0.291 2 V C 0.190 176.204 176.094 -0.133 0.000 1.049 2 V CA 0.201 62.337 62.300 -0.273 0.000 1.038 2 V CB 1.349 32.473 31.823 -1.165 0.000 0.980 2 V HN 0.732 nan 8.190 nan 0.000 0.481 3 Q N 3.689 123.507 119.800 0.030 0.000 2.416 3 Q HA 0.725 5.062 4.340 -0.005 0.000 0.281 3 Q C -2.067 174.025 176.000 0.153 0.000 1.067 3 Q CA -0.540 55.328 55.803 0.109 0.000 0.809 3 Q CB 1.982 30.778 28.738 0.095 0.000 1.418 3 Q HN 0.532 nan 8.270 nan 0.000 0.411 4 L N 2.498 123.810 121.223 0.149 0.000 2.438 4 L HA 0.672 5.009 4.340 -0.005 0.000 0.270 4 L C -1.557 175.373 176.870 0.100 0.000 0.972 4 L CA -0.526 54.386 54.840 0.120 0.000 0.831 4 L CB 2.363 44.497 42.059 0.124 0.000 1.273 4 L HN 0.579 nan 8.230 nan 0.000 0.405 5 V N 3.105 123.057 119.914 0.063 0.000 2.444 5 V HA 0.527 4.644 4.120 -0.005 0.000 0.294 5 V C -0.230 175.908 176.094 0.074 0.000 1.022 5 V CA -0.819 61.527 62.300 0.077 0.000 0.850 5 V CB 1.824 33.686 31.823 0.066 0.000 0.992 5 V HN 0.683 nan 8.190 nan 0.000 0.426 6 E N 2.454 122.722 120.200 0.114 0.000 2.280 6 E HA 0.830 5.177 4.350 -0.005 0.000 0.264 6 E C -0.174 176.516 176.600 0.150 0.000 1.064 6 E CA -0.290 56.209 56.400 0.165 0.000 0.900 6 E CB 1.649 31.494 29.700 0.241 0.000 1.123 6 E HN 0.911 nan 8.360 nan 0.000 0.418 7 S N -1.129 114.673 115.700 0.171 0.000 2.627 7 S HA 0.609 5.076 4.470 -0.005 0.000 0.268 7 S C 0.345 175.004 174.600 0.098 0.000 1.130 7 S CA -0.571 57.697 58.200 0.114 0.000 0.819 7 S CB 1.130 64.385 63.200 0.092 0.000 1.100 7 S HN 1.081 nan 8.310 nan 0.000 0.465 8 G N -0.531 108.300 108.800 0.052 0.000 2.163 8 G HA2 0.152 4.109 3.960 -0.005 0.000 0.213 8 G HA3 0.152 4.109 3.960 -0.005 0.000 0.213 8 G C 0.597 175.480 174.900 -0.029 0.000 0.991 8 G CA 0.120 45.227 45.100 0.012 0.000 0.653 8 G HN 1.625 nan 8.290 nan 0.000 0.518 9 G N -0.530 108.264 108.800 -0.009 0.000 2.507 9 G HA2 0.835 4.792 3.960 -0.005 0.000 0.271 9 G HA3 0.835 4.792 3.960 -0.005 0.000 0.271 9 G C 0.484 175.376 174.900 -0.014 0.000 1.189 9 G CA 0.516 45.600 45.100 -0.026 0.000 0.859 9 G HN 1.561 nan 8.290 nan 0.000 0.542 10 G N -1.033 107.758 108.800 -0.014 0.000 2.348 10 G HA2 0.499 4.456 3.960 -0.005 0.000 0.296 10 G HA3 0.499 4.456 3.960 -0.005 0.000 0.296 10 G C -1.915 172.994 174.900 0.016 0.000 1.258 10 G CA -0.618 44.483 45.100 0.001 0.000 0.868 10 G HN 1.150 nan 8.290 nan 0.000 0.488 11 L N 0.683 121.926 121.223 0.035 0.000 2.307 11 L HA 0.837 5.174 4.340 -0.005 0.000 0.284 11 L C -0.447 176.460 176.870 0.062 0.000 1.023 11 L CA -0.713 54.171 54.840 0.073 0.000 0.810 11 L CB 1.487 43.618 42.059 0.119 0.000 1.231 11 L HN 0.580 nan 8.230 nan 0.000 0.423 12 V N 3.317 123.270 119.914 0.065 0.000 3.007 12 V HA 0.489 4.606 4.120 -0.005 0.000 0.311 12 V C -0.427 175.698 176.094 0.052 0.000 1.120 12 V CA -0.990 61.335 62.300 0.041 0.000 0.980 12 V CB 1.765 33.594 31.823 0.009 0.000 1.033 12 V HN 0.688 nan 8.190 nan 0.000 0.429 13 Q N 1.876 121.696 119.800 0.032 0.000 2.352 13 Q HA 0.290 4.627 4.340 -0.005 0.000 0.260 13 Q C -2.447 173.567 176.000 0.023 0.000 0.976 13 Q CA -1.512 54.306 55.803 0.024 0.000 0.881 13 Q CB 1.008 29.751 28.738 0.009 0.000 1.235 13 Q HN 0.427 nan 8.270 nan 0.000 0.419 14 P HA -0.018 nan 4.420 nan 0.000 0.266 14 P C 0.502 177.810 177.300 0.014 0.000 1.195 14 P CA 0.955 64.069 63.100 0.023 0.000 0.768 14 P CB 0.424 32.134 31.700 0.017 0.000 0.838 15 G N 1.400 110.210 108.800 0.017 0.000 2.175 15 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.244 15 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.244 15 G C 0.622 175.525 174.900 0.005 0.000 0.982 15 G CA -0.122 44.984 45.100 0.009 0.000 0.641 15 G HN 0.879 nan 8.290 nan 0.000 0.527 16 G N -0.326 108.478 108.800 0.007 0.000 2.525 16 G HA2 0.776 4.733 3.960 -0.005 0.000 0.287 16 G HA3 0.776 4.733 3.960 -0.005 0.000 0.287 16 G C 0.234 175.126 174.900 -0.013 0.000 1.350 16 G CA 0.745 45.843 45.100 -0.005 0.000 1.039 16 G HN 1.677 nan 8.290 nan 0.000 0.513 17 S N -1.796 113.883 115.700 -0.035 0.000 2.569 17 S HA 0.759 5.226 4.470 -0.005 0.000 0.280 17 S C -1.348 173.194 174.600 -0.097 0.000 1.111 17 S CA -0.740 57.421 58.200 -0.066 0.000 0.887 17 S CB 2.111 65.274 63.200 -0.062 0.000 1.095 17 S HN 0.942 nan 8.310 nan 0.000 0.476 18 L N 0.908 122.036 121.223 -0.159 0.000 2.505 18 L HA 0.650 4.987 4.340 -0.005 0.000 0.259 18 L C -0.964 175.759 176.870 -0.245 0.000 0.952 18 L CA -0.421 54.311 54.840 -0.180 0.000 0.840 18 L CB 2.273 44.217 42.059 -0.192 0.000 1.358 18 L HN 0.993 nan 8.230 nan 0.000 0.409 19 R N 4.512 124.900 120.500 -0.187 0.000 2.387 19 R HA 0.811 5.148 4.340 -0.005 0.000 0.314 19 R C -1.687 174.530 176.300 -0.138 0.000 0.958 19 R CA -0.579 55.411 56.100 -0.183 0.000 0.846 19 R CB 1.032 31.261 30.300 -0.119 0.000 1.147 19 R HN 0.734 nan 8.270 nan 0.000 0.447 20 L N 2.314 123.426 121.223 -0.185 0.000 2.334 20 L HA 0.562 4.899 4.340 -0.005 0.000 0.272 20 L C -0.311 176.675 176.870 0.192 0.000 1.020 20 L CA -0.975 53.823 54.840 -0.070 0.000 0.812 20 L CB 2.201 44.075 42.059 -0.309 0.000 1.264 20 L HN 0.661 nan 8.230 nan 0.000 0.439 21 S N 0.091 115.969 115.700 0.297 0.000 2.536 21 S HA 0.451 4.918 4.470 -0.005 0.000 0.298 21 S C -1.101 173.654 174.600 0.258 0.000 1.083 21 S CA -0.561 57.812 58.200 0.289 0.000 0.995 21 S CB 2.074 65.411 63.200 0.228 0.000 1.058 21 S HN 0.686 nan 8.310 nan 0.000 0.488 22 c N 3.293 121.932 118.600 0.064 0.000 2.534 22 c HA 0.766 5.333 4.570 -0.005 0.000 0.309 22 c C 0.191 174.209 174.090 -0.120 0.000 1.072 22 c CA -0.482 55.803 56.329 -0.074 0.000 1.441 22 c CB -1.512 40.818 42.510 -0.301 0.000 1.906 22 c HN 0.948 nan 8.230 nan 0.000 0.429 23 A N 4.609 127.390 122.820 -0.065 0.000 2.276 23 A HA 0.744 5.061 4.320 -0.005 0.000 0.300 23 A C 0.398 177.933 177.584 -0.082 0.000 1.235 23 A CA 0.097 52.084 52.037 -0.083 0.000 0.867 23 A CB 0.471 19.450 19.000 -0.036 0.000 1.137 23 A HN 1.548 nan 8.150 nan 0.000 0.527 24 A N 2.598 125.319 122.820 -0.165 0.000 2.310 24 A HA 0.723 5.040 4.320 -0.005 0.000 0.299 24 A C 0.248 177.676 177.584 -0.261 0.000 1.147 24 A CA -0.297 51.592 52.037 -0.247 0.000 0.818 24 A CB 0.497 19.117 19.000 -0.633 0.000 1.096 24 A HN 0.931 nan 8.150 nan 0.000 0.495 25 S N -0.180 115.440 115.700 -0.134 0.000 2.547 25 S HA 0.680 5.147 4.470 -0.005 0.000 0.281 25 S C 0.612 175.242 174.600 0.049 0.000 1.118 25 S CA 0.134 58.291 58.200 -0.072 0.000 0.947 25 S CB 1.694 64.891 63.200 -0.004 0.000 1.053 25 S HN 2.295 nan 8.310 nan 0.000 0.482 26 G N 1.372 110.187 108.800 0.025 0.000 2.176 26 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.232 26 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.232 26 G C -0.226 174.805 174.900 0.219 0.000 0.986 26 G CA 0.543 45.712 45.100 0.115 0.000 0.643 26 G HN 1.403 nan 8.290 nan 0.000 0.522 27 F N -1.361 118.542 119.950 -0.079 0.000 2.817 27 F HA 0.725 5.249 4.527 -0.004 0.000 0.317 27 F C -0.385 175.383 175.800 -0.053 0.000 1.168 27 F CA -0.815 57.143 58.000 -0.070 0.000 0.911 27 F CB 0.653 39.594 39.000 -0.099 0.000 1.337 27 F HN 0.533 nan 8.300 nan 0.000 0.464 28 T N 0.323 114.790 114.554 -0.145 0.000 2.756 28 T HA 0.447 4.794 4.350 -0.005 0.000 0.290 28 T C 1.225 175.843 174.700 -0.137 0.000 0.985 28 T CA -0.155 61.818 62.100 -0.210 0.000 0.955 28 T CB 0.687 69.522 68.868 -0.056 0.000 0.930 28 T HN 0.984 nan 8.240 nan 0.000 0.451 29 I N 1.561 121.965 120.570 -0.277 0.000 2.335 29 I HA -0.186 3.981 4.170 -0.005 0.000 0.251 29 I C 2.350 178.504 176.117 0.062 0.000 1.129 29 I CA 1.199 62.471 61.300 -0.046 0.000 1.402 29 I CB -0.702 37.241 38.000 -0.095 0.000 1.069 29 I HN 0.771 nan 8.210 nan 0.000 0.424 30 N N 2.306 121.019 118.700 0.022 0.000 2.027 30 N HA -0.219 4.518 4.740 -0.005 0.000 0.200 30 N C 1.795 177.365 175.510 0.100 0.000 1.042 30 N CA 2.246 55.327 53.050 0.053 0.000 0.871 30 N CB -0.381 38.124 38.487 0.031 0.000 1.063 30 N HN 0.536 nan 8.380 nan 0.000 0.438 31 G N 0.039 108.901 108.800 0.103 0.000 3.279 31 G HA2 0.095 4.052 3.960 -0.005 0.000 0.230 31 G HA3 0.095 4.052 3.960 -0.005 0.000 0.230 31 G C 0.178 175.170 174.900 0.154 0.000 1.230 31 G CA 0.486 45.658 45.100 0.121 0.000 0.891 31 G HN 0.578 nan 8.290 nan 0.000 0.518 32 T N -3.344 111.338 114.554 0.213 0.000 2.907 32 T HA 0.572 4.919 4.350 -0.005 0.000 0.290 32 T C -0.715 174.244 174.700 0.433 0.000 1.066 32 T CA -0.971 61.266 62.100 0.230 0.000 1.012 32 T CB 1.571 70.580 68.868 0.234 0.000 1.184 32 T HN 0.115 nan 8.240 nan 0.000 0.522 33 Y N 0.717 121.115 120.300 0.162 0.000 2.434 33 Y HA 0.488 5.035 4.550 -0.004 0.000 0.341 33 Y C -0.272 175.757 175.900 0.214 0.000 0.965 33 Y CA -1.332 56.873 58.100 0.174 0.000 1.205 33 Y CB 0.780 39.397 38.460 0.261 0.000 1.121 33 Y HN 0.356 nan 8.280 nan 0.000 0.507 34 I N 4.044 124.741 120.570 0.212 0.000 2.353 34 I HA 0.226 4.393 4.170 -0.005 0.000 0.293 34 I C 0.190 176.277 176.117 -0.050 0.000 0.992 34 I CA -0.367 60.996 61.300 0.105 0.000 1.268 34 I CB 0.410 38.415 38.000 0.009 0.000 1.387 34 I HN 0.555 nan 8.210 nan 0.000 0.478 35 H N 3.648 122.743 119.070 0.042 0.000 2.834 35 H HA 0.373 4.926 4.556 -0.005 0.000 0.369 35 H C -1.513 173.752 175.328 -0.104 0.000 1.174 35 H CA -0.594 55.533 56.048 0.132 0.000 1.165 35 H CB 1.784 31.764 29.762 0.363 0.000 1.820 35 H HN 0.490 nan 8.280 nan 0.000 0.558 36 W N 1.073 122.497 121.300 0.207 0.000 2.600 36 W HA 0.494 5.151 4.660 -0.004 0.000 0.325 36 W C -0.874 175.689 176.519 0.072 0.000 1.034 36 W CA -0.491 56.924 57.345 0.116 0.000 1.226 36 W CB 1.665 31.204 29.460 0.133 0.000 1.379 36 W HN 0.097 nan 8.180 nan 0.000 0.466 37 V N 4.759 124.850 119.914 0.295 0.000 2.588 37 V HA 0.560 4.677 4.120 -0.005 0.000 0.304 37 V C 0.062 176.328 176.094 0.287 0.000 1.042 37 V CA -1.231 61.205 62.300 0.227 0.000 0.877 37 V CB 1.517 33.391 31.823 0.084 0.000 0.996 37 V HN 0.605 nan 8.190 nan 0.000 0.425 38 R N 3.394 123.945 120.500 0.084 0.000 2.797 38 R HA 0.826 5.163 4.340 -0.005 0.000 0.251 38 R C -0.825 175.485 176.300 0.016 0.000 1.107 38 R CA -0.959 55.030 56.100 -0.185 0.000 1.084 38 R CB 1.763 31.618 30.300 -0.741 0.000 1.205 38 R HN 0.624 nan 8.270 nan 0.000 0.515 39 Q N 0.776 120.543 119.800 -0.056 0.000 2.709 39 Q HA 0.361 4.698 4.340 -0.005 0.000 0.232 39 Q C -1.465 174.535 176.000 0.000 0.000 0.856 39 Q CA -0.366 55.467 55.803 0.050 0.000 0.788 39 Q CB 1.847 30.701 28.738 0.192 0.000 1.386 39 Q HN 0.852 nan 8.270 nan 0.000 0.453 40 A N 4.287 127.111 122.820 0.007 0.000 2.492 40 A HA 0.371 4.688 4.320 -0.005 0.000 0.236 40 A C -2.226 175.381 177.584 0.039 0.000 1.078 40 A CA -0.703 51.349 52.037 0.024 0.000 0.773 40 A CB -0.282 18.743 19.000 0.041 0.000 1.023 40 A HN 0.583 nan 8.150 nan 0.000 0.504 41 P HA 0.184 nan 4.420 nan 0.000 0.260 41 P C 0.847 178.176 177.300 0.050 0.000 1.185 41 P CA 2.063 65.192 63.100 0.047 0.000 0.763 41 P CB 0.292 32.030 31.700 0.063 0.000 0.776 42 G N 1.936 110.762 108.800 0.043 0.000 2.305 42 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.287 42 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.287 42 G C 0.191 175.116 174.900 0.042 0.000 1.036 42 G CA 0.178 45.302 45.100 0.041 0.000 0.887 42 G HN 0.465 nan 8.290 nan 0.000 0.505 43 K N -1.044 119.383 120.400 0.045 0.000 2.126 43 K HA 0.780 5.097 4.320 -0.005 0.000 0.245 43 K C 0.857 177.487 176.600 0.051 0.000 1.068 43 K CA -0.175 56.140 56.287 0.047 0.000 0.877 43 K CB 0.419 32.949 32.500 0.050 0.000 1.406 43 K HN 0.374 nan 8.250 nan 0.000 0.490 44 G N 0.162 108.996 108.800 0.057 0.000 2.557 44 G HA2 0.551 4.508 3.960 -0.005 0.000 0.302 44 G HA3 0.551 4.508 3.960 -0.005 0.000 0.302 44 G C -0.586 174.368 174.900 0.090 0.000 1.311 44 G CA -0.767 44.373 45.100 0.066 0.000 1.030 44 G HN 0.234 nan 8.290 nan 0.000 0.509 45 L N 0.099 121.389 121.223 0.112 0.000 2.326 45 L HA 0.431 4.768 4.340 -0.005 0.000 0.278 45 L C 0.318 177.297 176.870 0.182 0.000 1.092 45 L CA -0.196 54.742 54.840 0.165 0.000 0.810 45 L CB 1.322 43.500 42.059 0.199 0.000 1.153 45 L HN 0.552 nan 8.230 nan 0.000 0.439 46 E N 2.666 122.975 120.200 0.181 0.000 2.224 46 E HA 0.126 4.473 4.350 -0.005 0.000 0.265 46 E C -1.542 175.207 176.600 0.247 0.000 0.878 46 E CA -0.863 55.654 56.400 0.196 0.000 0.759 46 E CB 1.271 31.046 29.700 0.126 0.000 1.164 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 W N 6.202 127.577 121.300 0.126 0.000 2.308 47 W HA 0.151 4.808 4.660 -0.004 0.000 0.324 47 W C -0.211 176.414 176.519 0.178 0.000 1.387 47 W CA -0.119 57.304 57.345 0.130 0.000 1.250 47 W CB 0.817 30.372 29.460 0.158 0.000 1.257 47 W HN 0.406 nan 8.180 nan 0.000 0.554 48 V N 5.965 125.647 119.914 -0.386 0.000 2.436 48 V HA 0.454 4.571 4.120 -0.005 0.000 0.240 48 V C 1.235 176.773 176.094 -0.926 0.000 1.040 48 V CA 1.330 63.405 62.300 -0.376 0.000 1.052 48 V CB -0.967 30.922 31.823 0.110 0.000 0.707 48 V HN 0.867 nan 8.190 nan 0.000 0.469 49 G N -1.911 106.277 108.800 -1.020 0.000 2.321 49 G HA2 0.565 4.522 3.960 -0.005 0.000 0.296 49 G HA3 0.565 4.522 3.960 -0.005 0.000 0.296 49 G C -0.920 174.114 174.900 0.222 0.000 1.287 49 G CA 0.082 44.786 45.100 -0.660 0.000 0.846 49 G HN 0.732 nan 8.290 nan 0.000 0.508 50 G N -1.365 107.517 108.800 0.137 0.000 2.623 50 G HA2 0.756 4.713 3.960 -0.005 0.000 0.290 50 G HA3 0.756 4.713 3.960 -0.005 0.000 0.290 50 G C -1.201 173.620 174.900 -0.132 0.000 1.437 50 G CA 0.177 45.129 45.100 -0.247 0.000 0.798 50 G HN 1.310 nan 8.290 nan 0.000 0.488 51 I N -0.552 119.918 120.570 -0.167 0.000 3.722 51 I HA 0.740 4.907 4.170 -0.005 0.000 0.285 51 I C -2.440 173.675 176.117 -0.003 0.000 1.140 51 I CA -2.273 59.019 61.300 -0.014 0.000 1.178 51 I CB 2.651 40.666 38.000 0.025 0.000 1.359 51 I HN 0.422 nan 8.210 nan 0.000 0.456 52 P HA 0.331 nan 4.420 nan 0.000 0.531 52 P C 0.394 177.727 177.300 0.054 0.000 0.878 52 P CA 1.132 64.267 63.100 0.058 0.000 2.479 52 P CB 0.626 32.361 31.700 0.060 0.000 1.143 53 A N 0.436 123.300 122.820 0.072 0.000 1.873 53 A HA -0.076 4.241 4.320 -0.005 0.000 0.218 53 A C 2.195 179.810 177.584 0.051 0.000 1.193 53 A CA 2.573 54.649 52.037 0.065 0.000 0.629 53 A CB -1.989 17.064 19.000 0.087 0.000 0.826 53 A HN 0.252 nan 8.150 nan 0.000 0.447 54 G N -2.057 106.773 108.800 0.050 0.000 2.712 54 G HA2 0.358 4.315 3.960 -0.005 0.000 0.212 54 G HA3 0.358 4.315 3.960 -0.005 0.000 0.212 54 G C 1.131 176.035 174.900 0.007 0.000 1.142 54 G CA 0.585 45.702 45.100 0.029 0.000 0.789 54 G HN 1.727 nan 8.290 nan 0.000 0.535 55 G N -0.759 108.047 108.800 0.009 0.000 2.272 55 G HA2 0.193 4.150 3.960 -0.005 0.000 0.280 55 G HA3 0.193 4.150 3.960 -0.005 0.000 0.280 55 G C 0.192 175.068 174.900 -0.041 0.000 1.067 55 G CA 0.303 45.401 45.100 -0.002 0.000 0.902 55 G HN 1.360 nan 8.290 nan 0.000 0.500 56 A N -0.079 122.702 122.820 -0.064 0.000 2.342 56 A HA 0.986 5.303 4.320 -0.005 0.000 0.323 56 A C 0.382 177.817 177.584 -0.248 0.000 1.125 56 A CA 0.442 52.364 52.037 -0.192 0.000 0.785 56 A CB 1.446 20.324 19.000 -0.203 0.000 1.221 56 A HN 1.493 nan 8.150 nan 0.000 0.463 57 T N -0.849 113.454 114.554 -0.418 0.000 2.942 57 T HA 0.799 5.146 4.350 -0.005 0.000 0.289 57 T C -0.959 173.316 174.700 -0.709 0.000 1.044 57 T CA -0.560 61.320 62.100 -0.367 0.000 1.023 57 T CB 1.039 69.808 68.868 -0.165 0.000 1.123 57 T HN 0.490 nan 8.240 nan 0.000 0.512 58 Y N -0.793 119.291 120.300 -0.360 0.000 2.479 58 Y HA 0.607 5.154 4.550 -0.005 0.000 0.338 58 Y C -1.286 174.398 175.900 -0.360 0.000 1.055 58 Y CA -1.236 56.805 58.100 -0.099 0.000 1.023 58 Y CB 1.893 40.472 38.460 0.198 0.000 1.287 58 Y HN 0.700 nan 8.280 nan 0.000 0.447 59 Y N 0.462 120.915 120.300 0.255 0.000 2.581 59 Y HA 0.786 5.334 4.550 -0.005 0.000 0.345 59 Y C -0.110 175.705 175.900 -0.143 0.000 1.036 59 Y CA -1.525 56.534 58.100 -0.069 0.000 1.042 59 Y CB 1.881 40.321 38.460 -0.034 0.000 1.289 59 Y HN 0.698 nan 8.280 nan 0.000 0.471 60 A N 0.724 123.398 122.820 -0.243 0.000 2.316 60 A HA 0.298 4.615 4.320 -0.005 0.000 0.284 60 A C 0.555 178.151 177.584 0.021 0.000 1.115 60 A CA -0.469 51.522 52.037 -0.078 0.000 0.812 60 A CB 0.244 19.130 19.000 -0.189 0.000 1.064 60 A HN 0.888 nan 8.150 nan 0.000 0.489 61 D N 1.204 121.649 120.400 0.076 0.000 2.149 61 D HA -0.162 4.475 4.640 -0.005 0.000 0.198 61 D C 2.136 178.415 176.300 -0.036 0.000 0.990 61 D CA 2.061 56.080 54.000 0.032 0.000 0.839 61 D CB -0.217 40.615 40.800 0.052 0.000 0.948 61 D HN 0.651 nan 8.370 nan 0.000 0.460 62 S N 0.230 115.901 115.700 -0.047 0.000 2.447 62 S HA -0.095 4.372 4.470 -0.005 0.000 0.233 62 S C 1.966 176.432 174.600 -0.224 0.000 1.006 62 S CA 0.989 59.129 58.200 -0.099 0.000 0.957 62 S CB -0.250 62.913 63.200 -0.062 0.000 0.773 62 S HN 0.288 nan 8.310 nan 0.000 0.507 63 V N -2.893 116.850 119.914 -0.284 0.000 3.380 63 V HA 0.472 4.589 4.120 -0.005 0.000 0.307 63 V C 0.169 176.027 176.094 -0.395 0.000 1.434 63 V CA -0.831 61.126 62.300 -0.572 0.000 1.075 63 V CB -0.669 30.670 31.823 -0.807 0.000 0.954 63 V HN 0.107 nan 8.190 nan 0.000 0.444 64 K N 1.460 121.725 120.400 -0.226 0.000 2.489 64 K HA 0.453 4.770 4.320 -0.005 0.000 0.278 64 K C 1.502 177.960 176.600 -0.237 0.000 1.000 64 K CA 1.592 57.758 56.287 -0.203 0.000 1.012 64 K CB 0.380 32.824 32.500 -0.093 0.000 0.903 64 K HN 0.631 nan 8.250 nan 0.000 0.485 65 G N 3.356 111.981 108.800 -0.292 0.000 2.609 65 G HA2 -0.412 3.545 3.960 -0.005 0.000 0.235 65 G HA3 -0.412 3.545 3.960 -0.005 0.000 0.235 65 G C 1.167 175.962 174.900 -0.175 0.000 1.177 65 G CA 0.693 45.665 45.100 -0.213 0.000 0.707 65 G HN 0.675 nan 8.290 nan 0.000 0.513 66 R N -0.735 119.657 120.500 -0.179 0.000 2.075 66 R HA 0.253 4.590 4.340 -0.005 0.000 0.226 66 R C 0.659 177.050 176.300 0.152 0.000 1.114 66 R CA 0.854 56.908 56.100 -0.077 0.000 0.972 66 R CB -0.038 30.154 30.300 -0.181 0.000 0.869 66 R HN 0.332 nan 8.270 nan 0.000 0.437 67 F N 0.518 120.359 119.950 -0.182 0.000 2.432 67 F HA 0.376 4.900 4.527 -0.005 0.000 0.329 67 F C 0.269 175.948 175.800 -0.201 0.000 1.076 67 F CA -1.105 56.805 58.000 -0.150 0.000 1.018 67 F CB 1.819 40.775 39.000 -0.073 0.000 1.201 67 F HN -0.284 nan 8.300 nan 0.000 0.489 68 T N 3.863 118.501 114.554 0.139 0.000 3.011 68 T HA 0.542 4.889 4.350 -0.005 0.000 0.303 68 T C -0.423 174.422 174.700 0.242 0.000 0.997 68 T CA -0.386 61.819 62.100 0.175 0.000 1.007 68 T CB 1.211 70.108 68.868 0.048 0.000 1.017 68 T HN 0.238 nan 8.240 nan 0.000 0.443 69 I N 3.392 124.206 120.570 0.407 0.000 2.392 69 I HA 0.600 4.767 4.170 -0.005 0.000 0.295 69 I C 0.525 176.769 176.117 0.212 0.000 0.985 69 I CA -0.340 61.104 61.300 0.239 0.000 1.221 69 I CB 1.524 39.622 38.000 0.164 0.000 1.366 69 I HN 0.704 nan 8.210 nan 0.000 0.467 70 S N 4.630 120.470 115.700 0.233 0.000 2.661 70 S HA 0.961 5.428 4.470 -0.005 0.000 0.285 70 S C -0.924 173.844 174.600 0.280 0.000 1.138 70 S CA -0.760 57.576 58.200 0.226 0.000 0.855 70 S CB 2.363 65.685 63.200 0.204 0.000 1.136 70 S HN 0.805 nan 8.310 nan 0.000 0.484 71 A N 0.392 123.347 122.820 0.225 0.000 2.539 71 A HA 0.763 5.080 4.320 -0.005 0.000 0.296 71 A C -1.880 175.817 177.584 0.189 0.000 1.073 71 A CA -0.510 51.619 52.037 0.153 0.000 0.700 71 A CB 1.835 20.869 19.000 0.057 0.000 1.296 71 A HN 0.816 nan 8.150 nan 0.000 0.405 72 D N 1.421 121.921 120.400 0.167 0.000 2.420 72 D HA 0.308 4.945 4.640 -0.005 0.000 0.255 72 D C 1.332 177.667 176.300 0.058 0.000 1.185 72 D CA 0.410 54.507 54.000 0.163 0.000 0.904 72 D CB 1.230 42.205 40.800 0.293 0.000 1.102 72 D HN 0.548 nan 8.370 nan 0.000 0.534 73 T N 0.125 114.699 114.554 0.033 0.000 2.759 73 T HA -0.225 4.122 4.350 -0.005 0.000 0.269 73 T C 1.857 176.550 174.700 -0.011 0.000 1.042 73 T CA 1.685 63.783 62.100 -0.002 0.000 1.140 73 T CB -0.312 68.558 68.868 0.004 0.000 0.864 73 T HN 0.295 nan 8.240 nan 0.000 0.455 74 S N 1.793 117.499 115.700 0.010 0.000 2.419 74 S HA -0.032 4.435 4.470 -0.005 0.000 0.233 74 S C 1.853 176.454 174.600 0.002 0.000 1.016 74 S CA 0.678 58.881 58.200 0.005 0.000 0.974 74 S CB -0.421 62.789 63.200 0.016 0.000 0.786 74 S HN 0.642 nan 8.310 nan 0.000 0.492 75 K N 0.676 121.085 120.400 0.014 0.000 2.358 75 K HA 0.243 4.560 4.320 -0.005 0.000 0.197 75 K C 0.176 176.752 176.600 -0.041 0.000 1.025 75 K CA 0.157 56.451 56.287 0.012 0.000 1.104 75 K CB -0.101 32.444 32.500 0.075 0.000 0.855 75 K HN 0.397 nan 8.250 nan 0.000 0.531 76 N N 1.730 120.388 118.700 -0.069 0.000 2.714 76 N HA -0.156 4.581 4.740 -0.005 0.000 0.252 76 N C -1.617 173.787 175.510 -0.178 0.000 1.014 76 N CA 0.987 53.953 53.050 -0.139 0.000 0.735 76 N CB -0.698 37.681 38.487 -0.180 0.000 0.924 76 N HN 0.062 nan 8.380 nan 0.000 0.540 77 T N -0.441 114.002 114.554 -0.185 0.000 2.903 77 T HA 0.808 5.155 4.350 -0.005 0.000 0.299 77 T C -0.461 173.932 174.700 -0.512 0.000 1.093 77 T CA -0.049 61.860 62.100 -0.319 0.000 1.002 77 T CB 1.877 70.556 68.868 -0.315 0.000 1.127 77 T HN 0.375 nan 8.240 nan 0.000 0.488 78 A N 1.697 124.211 122.820 -0.512 0.000 2.337 78 A HA 0.881 5.198 4.320 -0.005 0.000 0.331 78 A C -1.738 175.573 177.584 -0.456 0.000 1.137 78 A CA -0.648 51.164 52.037 -0.375 0.000 0.807 78 A CB 0.722 19.656 19.000 -0.110 0.000 1.250 78 A HN 0.768 nan 8.150 nan 0.000 0.468 79 Y N 0.036 120.487 120.300 0.253 0.000 2.512 79 Y HA 0.606 5.153 4.550 -0.005 0.000 0.348 79 Y C -0.555 175.436 175.900 0.152 0.000 0.990 79 Y CA -1.003 57.222 58.100 0.208 0.000 1.033 79 Y CB 2.131 40.638 38.460 0.078 0.000 1.259 79 Y HN 0.531 nan 8.280 nan 0.000 0.461 80 L N 3.286 124.531 121.223 0.037 0.000 2.345 80 L HA 0.550 4.887 4.340 -0.005 0.000 0.274 80 L C -0.882 175.746 176.870 -0.402 0.000 0.999 80 L CA -0.721 53.860 54.840 -0.431 0.000 0.849 80 L CB 1.241 42.446 42.059 -1.424 0.000 1.220 80 L HN 0.720 nan 8.230 nan 0.000 0.422 81 Q N 4.121 123.761 119.800 -0.267 0.000 2.222 81 Q HA 0.865 5.202 4.340 -0.005 0.000 0.252 81 Q C -1.772 173.994 176.000 -0.391 0.000 0.926 81 Q CA -0.123 55.526 55.803 -0.257 0.000 0.899 81 Q CB 1.407 30.074 28.738 -0.119 0.000 1.250 81 Q HN 0.759 nan 8.270 nan 0.000 0.441 82 L N 2.556 123.829 121.223 0.084 0.000 2.643 82 L HA 0.550 4.887 4.340 -0.005 0.000 0.256 82 L C -0.939 175.974 176.870 0.072 0.000 0.931 82 L CA -0.654 54.252 54.840 0.110 0.000 0.895 82 L CB 2.285 44.391 42.059 0.077 0.000 1.430 82 L HN 0.669 nan 8.230 nan 0.000 0.419 83 R N 0.432 120.981 120.500 0.082 0.000 2.919 83 R HA 0.700 5.037 4.340 -0.005 0.000 0.260 83 R C 0.601 176.948 176.300 0.078 0.000 1.067 83 R CA -0.291 55.843 56.100 0.057 0.000 1.003 83 R CB 1.681 32.001 30.300 0.032 0.000 1.192 83 R HN 0.731 nan 8.270 nan 0.000 0.488 84 A N 1.032 123.892 122.820 0.066 0.000 1.902 84 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 84 A C 1.429 179.069 177.584 0.093 0.000 1.181 84 A CA 1.630 53.716 52.037 0.082 0.000 0.623 84 A CB -0.436 18.603 19.000 0.065 0.000 0.818 84 A HN 0.783 nan 8.150 nan 0.000 0.443 85 E N 0.915 121.160 120.200 0.075 0.000 2.331 85 E HA -0.135 4.212 4.350 -0.005 0.000 0.199 85 E C 0.932 177.597 176.600 0.109 0.000 1.008 85 E CA 1.169 57.614 56.400 0.075 0.000 0.843 85 E CB -0.239 29.489 29.700 0.047 0.000 0.761 85 E HN 0.594 nan 8.360 nan 0.000 0.507 86 D N 0.100 120.590 120.400 0.149 0.000 2.347 86 D HA -0.021 4.616 4.640 -0.005 0.000 0.213 86 D C 0.042 176.526 176.300 0.307 0.000 0.985 86 D CA 0.457 54.615 54.000 0.263 0.000 0.879 86 D CB -0.085 40.907 40.800 0.320 0.000 0.919 86 D HN 0.057 nan 8.370 nan 0.000 0.526 87 T N 1.546 116.224 114.554 0.206 0.000 2.871 87 T HA 0.388 4.735 4.350 -0.005 0.000 0.296 87 T C 0.281 175.083 174.700 0.170 0.000 0.998 87 T CA 0.220 62.436 62.100 0.193 0.000 1.162 87 T CB 0.704 69.661 68.868 0.149 0.000 0.947 87 T HN 0.214 nan 8.240 nan 0.000 0.536 88 A N 3.054 125.988 122.820 0.190 0.000 2.441 88 A HA 0.509 4.826 4.320 -0.005 0.000 0.295 88 A C -1.232 176.381 177.584 0.048 0.000 0.992 88 A CA -0.840 51.226 52.037 0.048 0.000 0.603 88 A CB 0.529 19.461 19.000 -0.112 0.000 1.385 88 A HN 0.559 nan 8.150 nan 0.000 0.470 89 V N 1.232 121.090 119.914 -0.094 0.000 2.406 89 V HA 0.424 4.541 4.120 -0.005 0.000 0.272 89 V C -1.078 174.836 176.094 -0.300 0.000 1.043 89 V CA 0.081 62.288 62.300 -0.155 0.000 0.915 89 V CB 0.492 32.152 31.823 -0.272 0.000 0.988 89 V HN 0.626 nan 8.190 nan 0.000 0.466 90 Y N 5.047 125.270 120.300 -0.129 0.000 2.335 90 Y HA 0.555 5.102 4.550 -0.005 0.000 0.339 90 Y C -0.197 175.786 175.900 0.138 0.000 0.987 90 Y CA -0.470 57.672 58.100 0.070 0.000 1.140 90 Y CB 0.903 39.434 38.460 0.119 0.000 1.173 90 Y HN 0.527 nan 8.280 nan 0.000 0.486 91 Y N 1.732 122.303 120.300 0.452 0.000 2.446 91 Y HA 0.580 5.128 4.550 -0.004 0.000 0.338 91 Y C 0.041 176.016 175.900 0.125 0.000 1.055 91 Y CA -1.523 56.778 58.100 0.335 0.000 1.101 91 Y CB 1.388 40.123 38.460 0.459 0.000 1.221 91 Y HN 0.649 nan 8.280 nan 0.000 0.460 92 c N 0.685 119.256 118.600 -0.047 0.000 2.408 92 c HA 1.023 5.590 4.570 -0.005 0.000 0.321 92 c C -0.133 173.772 174.090 -0.308 0.000 1.245 92 c CA -0.726 55.280 56.329 -0.538 0.000 1.523 92 c CB 0.020 41.806 42.510 -1.208 0.000 2.178 92 c HN 1.035 nan 8.230 nan 0.000 0.488 93 A N 2.904 125.500 122.820 -0.373 0.000 2.486 93 A HA 0.925 5.242 4.320 -0.005 0.000 0.289 93 A C -0.872 176.701 177.584 -0.020 0.000 1.176 93 A CA -0.770 51.064 52.037 -0.339 0.000 0.757 93 A CB 1.361 19.760 19.000 -1.002 0.000 1.337 93 A HN 1.065 nan 8.150 nan 0.000 0.423 94 K N 0.365 120.814 120.400 0.082 0.000 2.164 94 K HA 0.453 4.770 4.320 -0.005 0.000 0.258 94 K C -0.914 175.860 176.600 0.290 0.000 0.951 94 K CA -0.499 55.903 56.287 0.191 0.000 0.844 94 K CB 1.266 33.794 32.500 0.047 0.000 1.099 94 K HN 0.740 nan 8.250 nan 0.000 0.435 98 W N 0.551 121.513 121.300 -0.562 0.000 2.213 98 W HA 0.559 5.215 4.660 -0.006 0.000 0.356 98 W C -2.326 173.561 176.519 -1.054 0.000 1.273 98 W CA -2.104 54.891 57.345 -0.584 0.000 1.391 98 W CB -0.224 28.978 29.460 -0.430 0.000 1.187 98 W HN 0.018 nan 8.180 nan 0.000 0.649 99 P HA -0.049 nan 4.420 nan 0.000 0.271 99 P C -0.971 175.547 177.300 -1.304 0.000 1.601 99 P CA 0.501 63.082 63.100 -0.865 0.000 0.856 99 P CB -0.912 30.603 31.700 -0.309 0.000 1.820 100 F N 1.041 120.991 119.950 0.000 0.000 2.350 100 F HA 0.160 4.684 4.527 -0.005 0.000 0.365 100 F C 1.520 177.368 175.800 0.080 0.000 1.122 100 F CA -0.547 57.445 58.000 -0.013 0.000 1.139 100 F CB 0.619 39.461 39.000 -0.264 0.000 1.220 100 F HN 0.058 nan 8.300 nan 0.000 0.499 101 D N 1.625 122.111 120.400 0.143 0.000 2.259 101 D HA -0.093 4.544 4.640 -0.005 0.000 0.216 101 D C -0.141 176.178 176.300 0.032 0.000 0.961 101 D CA 0.760 54.797 54.000 0.061 0.000 0.878 101 D CB -0.022 40.793 40.800 0.025 0.000 1.009 101 D HN 0.314 nan 8.370 nan 0.000 0.490 102 Y N -0.132 120.221 120.300 0.087 0.000 2.334 102 Y HA 0.332 4.879 4.550 -0.005 0.000 0.336 102 Y C -0.641 175.313 175.900 0.091 0.000 0.960 102 Y CA -1.046 57.118 58.100 0.107 0.000 1.164 102 Y CB 1.088 39.544 38.460 -0.008 0.000 1.155 102 Y HN -0.118 nan 8.280 nan 0.000 0.478 103 W N 1.622 122.998 121.300 0.128 0.000 2.706 103 W HA 0.703 5.360 4.660 -0.006 0.000 0.346 103 W C 0.367 176.953 176.519 0.113 0.000 1.071 103 W CA -1.090 56.299 57.345 0.074 0.000 1.206 103 W CB 1.380 30.792 29.460 -0.080 0.000 1.413 103 W HN 0.629 nan 8.180 nan 0.000 0.542 104 G N 0.527 109.550 108.800 0.372 0.000 2.537 104 G HA2 0.217 4.174 3.960 -0.005 0.000 0.297 104 G HA3 0.217 4.174 3.960 -0.005 0.000 0.297 104 G C 0.235 175.368 174.900 0.388 0.000 1.310 104 G CA -0.374 44.908 45.100 0.303 0.000 1.027 104 G HN 0.377 nan 8.290 nan 0.000 0.505 105 Q N -0.437 119.544 119.800 0.303 0.000 2.488 105 Q HA 0.183 4.520 4.340 -0.005 0.000 0.211 105 Q C 1.394 177.621 176.000 0.379 0.000 0.967 105 Q CA 0.755 56.750 55.803 0.319 0.000 0.926 105 Q CB -0.339 28.514 28.738 0.191 0.000 0.992 105 Q HN 1.190 nan 8.270 nan 0.000 0.506 106 G N 0.202 109.203 108.800 0.334 0.000 2.781 106 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.683 106 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.683 106 G C -0.693 174.238 174.900 0.051 0.000 1.390 106 G CA -0.088 45.055 45.100 0.073 0.000 0.850 106 G HN 0.187 nan 8.290 nan 0.000 0.557 107 T N -0.288 114.294 114.554 0.046 0.000 2.921 107 T HA 0.553 4.900 4.350 -0.005 0.000 0.297 107 T C -0.388 174.351 174.700 0.064 0.000 1.013 107 T CA -0.262 61.881 62.100 0.071 0.000 0.990 107 T CB 1.213 70.151 68.868 0.117 0.000 1.023 107 T HN 1.548 nan 8.240 nan 0.000 0.447 108 L N 6.256 127.504 121.223 0.041 0.000 2.331 108 L HA 0.705 5.042 4.340 -0.005 0.000 0.278 108 L C -0.983 175.928 176.870 0.068 0.000 1.106 108 L CA 0.124 54.995 54.840 0.052 0.000 0.824 108 L CB 0.816 42.888 42.059 0.022 0.000 1.142 108 L HN 0.456 nan 8.230 nan 0.000 0.443 109 V N 4.180 124.167 119.914 0.123 0.000 2.444 109 V HA 0.512 4.629 4.120 -0.005 0.000 0.294 109 V C -0.156 176.004 176.094 0.110 0.000 1.022 109 V CA -0.510 61.838 62.300 0.079 0.000 0.850 109 V CB 1.686 33.513 31.823 0.007 0.000 0.992 109 V HN 0.851 nan 8.190 nan 0.000 0.426 110 T N 4.220 118.821 114.554 0.078 0.000 2.786 110 T HA 0.539 4.886 4.350 -0.005 0.000 0.283 110 T C -0.394 174.378 174.700 0.120 0.000 0.992 110 T CA -0.422 61.742 62.100 0.107 0.000 0.954 110 T CB 1.658 70.577 68.868 0.085 0.000 0.934 110 T HN 0.320 nan 8.240 nan 0.000 0.440 111 V N 3.391 123.386 119.914 0.136 0.000 2.293 111 V HA 0.718 4.835 4.120 -0.005 0.000 0.275 111 V C -0.031 176.144 176.094 0.135 0.000 1.021 111 V CA -0.381 61.989 62.300 0.117 0.000 0.815 111 V CB 0.959 32.843 31.823 0.102 0.000 1.025 111 V HN 0.935 nan 8.190 nan 0.000 0.448 112 S N 2.761 118.547 115.700 0.142 0.000 2.537 112 S HA 0.402 4.869 4.470 -0.005 0.000 0.270 112 S C 0.820 175.442 174.600 0.037 0.000 1.142 112 S CA 0.138 58.406 58.200 0.114 0.000 0.870 112 S CB 2.245 65.598 63.200 0.255 0.000 1.112 112 S HN 0.779 nan 8.310 nan 0.000 0.466 113 S N 2.220 117.900 115.700 -0.033 0.000 2.528 113 S HA 0.388 4.855 4.470 -0.005 0.000 0.219 113 S C 0.975 175.504 174.600 -0.119 0.000 0.985 113 S CA 0.231 58.398 58.200 -0.056 0.000 0.914 113 S CB -0.377 62.791 63.200 -0.052 0.000 0.776 113 S HN 1.129 nan 8.310 nan 0.000 0.526 114 A N 2.416 125.088 122.820 -0.247 0.000 2.406 114 A HA 0.582 4.899 4.320 -0.005 0.000 0.243 114 A C 0.720 178.145 177.584 -0.266 0.000 1.082 114 A CA -0.136 51.653 52.037 -0.413 0.000 0.786 114 A CB 0.136 18.553 19.000 -0.972 0.000 1.029 114 A HN 0.615 nan 8.150 nan 0.000 0.495 115 S N -0.059 115.530 115.700 -0.185 0.000 2.722 115 S HA 0.578 5.045 4.470 -0.005 0.000 0.292 115 S C -0.035 174.623 174.600 0.097 0.000 1.135 115 S CA -0.484 57.703 58.200 -0.023 0.000 1.003 115 S CB 0.902 64.094 63.200 -0.014 0.000 1.067 115 S HN 0.654 nan 8.310 nan 0.000 0.546 116 T N 2.029 116.671 114.554 0.146 0.000 2.743 116 T HA 0.265 4.612 4.350 -0.005 0.000 0.290 116 T C -0.065 174.739 174.700 0.173 0.000 0.908 116 T CA -0.069 62.154 62.100 0.206 0.000 1.092 116 T CB -0.361 68.580 68.868 0.122 0.000 0.882 116 T HN 0.586 nan 8.240 nan 0.000 0.531 117 K N 2.573 123.127 120.400 0.257 0.000 2.207 117 K HA 0.620 4.937 4.320 -0.005 0.000 0.255 117 K C 0.528 177.316 176.600 0.312 0.000 0.941 117 K CA -0.765 55.653 56.287 0.219 0.000 0.825 117 K CB 1.309 33.917 32.500 0.179 0.000 1.119 117 K HN 0.634 nan 8.250 nan 0.000 0.430 118 G N 3.274 112.207 108.800 0.223 0.000 2.539 118 G HA2 0.278 4.235 3.960 -0.005 0.000 0.258 118 G HA3 0.278 4.235 3.960 -0.005 0.000 0.258 118 G C -2.403 172.629 174.900 0.220 0.000 1.202 118 G CA -1.102 44.155 45.100 0.262 0.000 0.851 118 G HN 0.511 nan 8.290 nan 0.000 0.556 119 P HA 0.266 nan 4.420 nan 0.000 0.281 119 P C -0.615 176.654 177.300 -0.051 0.000 1.249 119 P CA -0.363 62.760 63.100 0.038 0.000 0.810 119 P CB 1.630 33.234 31.700 -0.159 0.000 1.008 120 S N 0.471 116.097 115.700 -0.124 0.000 2.454 120 S HA 0.409 4.876 4.470 -0.005 0.000 0.306 120 S C -0.258 174.059 174.600 -0.471 0.000 1.100 120 S CA -0.599 57.398 58.200 -0.338 0.000 1.087 120 S CB 0.961 63.886 63.200 -0.458 0.000 1.019 120 S HN 0.208 nan 8.310 nan 0.000 0.480 121 V N 4.601 124.221 119.914 -0.490 0.000 2.326 121 V HA 0.483 4.600 4.120 -0.005 0.000 0.281 121 V C -1.138 174.768 176.094 -0.314 0.000 1.015 121 V CA -0.594 61.500 62.300 -0.344 0.000 0.823 121 V CB -0.082 31.628 31.823 -0.187 0.000 1.009 121 V HN 0.688 nan 8.190 nan 0.000 0.436 122 F N 6.021 125.990 119.950 0.031 0.000 2.450 122 F HA 0.618 5.142 4.527 -0.005 0.000 0.332 122 F C -1.847 173.984 175.800 0.051 0.000 1.093 122 F CA -3.136 54.886 58.000 0.038 0.000 1.003 122 F CB 1.466 40.489 39.000 0.038 0.000 1.151 122 F HN 0.282 nan 8.300 nan 0.000 0.474 123 P HA 0.119 nan 4.420 nan 0.000 0.276 123 P C -0.414 176.983 177.300 0.160 0.000 1.235 123 P CA -0.047 63.163 63.100 0.183 0.000 0.772 123 P CB 1.075 32.865 31.700 0.150 0.000 0.871 124 L N 2.913 124.229 121.223 0.155 0.000 2.391 124 L HA 0.180 4.517 4.340 -0.005 0.000 0.249 124 L C 1.018 177.938 176.870 0.084 0.000 1.308 124 L CA -0.649 54.262 54.840 0.118 0.000 1.209 124 L CB -0.601 41.534 42.059 0.126 0.000 1.401 124 L HN 0.460 nan 8.230 nan 0.000 0.416 125 A N 4.064 126.926 122.820 0.071 0.000 2.573 125 A HA 0.028 4.345 4.320 -0.005 0.000 0.266 125 A C -1.391 176.215 177.584 0.037 0.000 1.007 125 A CA -0.653 51.414 52.037 0.051 0.000 0.878 125 A CB -0.907 18.115 19.000 0.036 0.000 0.886 125 A HN 0.490 nan 8.150 nan 0.000 0.507 135 T N -0.457 114.088 114.554 -0.015 0.000 3.509 135 T HA 0.682 5.029 4.350 -0.005 0.000 0.330 135 T C -0.153 174.526 174.700 -0.035 0.000 0.851 135 T CA 0.942 63.025 62.100 -0.028 0.000 1.057 135 T CB -0.060 68.792 68.868 -0.027 0.000 1.023 135 T HN 1.709 nan 8.240 nan 0.000 0.470 136 A N 3.210 126.003 122.820 -0.045 0.000 2.242 136 A HA 1.038 5.355 4.320 -0.005 0.000 0.304 136 A C 0.299 177.830 177.584 -0.088 0.000 1.100 136 A CA -0.349 51.657 52.037 -0.051 0.000 0.860 136 A CB 0.872 19.848 19.000 -0.040 0.000 1.168 136 A HN 1.489 nan 8.150 nan 0.000 0.503 137 A N -0.400 122.372 122.820 -0.081 0.000 2.449 137 A HA 0.739 5.056 4.320 -0.005 0.000 0.302 137 A C -0.970 176.554 177.584 -0.100 0.000 1.048 137 A CA -0.406 51.567 52.037 -0.106 0.000 0.708 137 A CB 0.919 19.886 19.000 -0.054 0.000 1.274 137 A HN 1.949 nan 8.150 nan 0.000 0.410 138 L N -0.911 120.219 121.223 -0.155 0.000 2.600 138 L HA 1.089 5.426 4.340 -0.005 0.000 0.257 138 L C 0.030 176.852 176.870 -0.080 0.000 1.048 138 L CA -0.012 54.770 54.840 -0.096 0.000 0.869 138 L CB 1.201 43.192 42.059 -0.114 0.000 1.482 138 L HN 1.589 nan 8.230 nan 0.000 0.408 139 G N -1.509 107.359 108.800 0.113 0.000 2.428 139 G HA2 0.541 4.498 3.960 -0.005 0.000 0.304 139 G HA3 0.541 4.498 3.960 -0.005 0.000 0.304 139 G C -1.961 173.198 174.900 0.433 0.000 1.303 139 G CA -0.357 44.953 45.100 0.349 0.000 0.825 139 G HN 0.814 nan 8.290 nan 0.000 0.484 140 c N -0.412 118.449 118.600 0.434 0.000 2.456 140 c HA 0.719 5.286 4.570 -0.005 0.000 0.325 140 c C -0.216 173.964 174.090 0.150 0.000 1.217 140 c CA -0.430 56.017 56.329 0.197 0.000 1.687 140 c CB 0.784 43.289 42.510 -0.008 0.000 2.270 140 c HN 0.708 nan 8.230 nan 0.000 0.499 141 L N 4.569 125.862 121.223 0.116 0.000 2.335 141 L HA 0.488 4.825 4.340 -0.005 0.000 0.268 141 L C -0.409 176.483 176.870 0.036 0.000 1.037 141 L CA 0.212 55.123 54.840 0.118 0.000 0.895 141 L CB 0.558 42.739 42.059 0.202 0.000 1.266 141 L HN 0.527 nan 8.230 nan 0.000 0.439 142 V N 5.102 125.025 119.914 0.015 0.000 2.364 142 V HA 0.229 4.346 4.120 -0.005 0.000 0.252 142 V C 0.527 176.676 176.094 0.092 0.000 1.075 142 V CA -0.125 62.151 62.300 -0.041 0.000 1.033 142 V CB -0.120 31.625 31.823 -0.130 0.000 1.116 142 V HN 0.668 nan 8.190 nan 0.000 0.488 143 K N 2.939 123.373 120.400 0.056 0.000 2.267 143 K HA 0.353 4.670 4.320 -0.005 0.000 0.246 143 K C -0.460 176.235 176.600 0.158 0.000 0.954 143 K CA -0.739 55.637 56.287 0.149 0.000 0.824 143 K CB 1.134 33.736 32.500 0.170 0.000 1.167 143 K HN 0.646 nan 8.250 nan 0.000 0.431 144 D N 2.244 122.736 120.400 0.155 0.000 2.927 144 D HA -0.235 4.402 4.640 -0.005 0.000 0.236 144 D C -1.205 175.199 176.300 0.173 0.000 1.163 144 D CA 1.249 55.315 54.000 0.110 0.000 0.801 144 D CB -1.162 39.696 40.800 0.096 0.000 0.975 144 D HN 0.464 nan 8.370 nan 0.000 0.413 145 Y N -1.128 119.231 120.300 0.098 0.000 2.545 145 Y HA 0.793 5.340 4.550 -0.005 0.000 0.348 145 Y C -1.328 174.735 175.900 0.271 0.000 1.002 145 Y CA -1.747 56.411 58.100 0.097 0.000 1.039 145 Y CB 1.727 40.093 38.460 -0.156 0.000 1.271 145 Y HN -0.023 nan 8.280 nan 0.000 0.467 146 F N 4.440 124.538 119.950 0.246 0.000 2.639 146 F HA 0.633 5.157 4.527 -0.005 0.000 0.320 146 F C -2.973 173.047 175.800 0.367 0.000 1.128 146 F CA -1.870 56.261 58.000 0.218 0.000 1.037 146 F CB 2.308 41.335 39.000 0.044 0.000 1.288 146 F HN 0.471 nan 8.300 nan 0.000 0.463 147 P HA 0.301 nan 4.420 nan 0.000 0.348 147 P C -1.025 176.287 177.300 0.021 0.000 1.286 147 P CA -0.113 62.619 63.100 -0.613 0.000 0.781 147 P CB 1.394 32.685 31.700 -0.682 0.000 1.688 148 E N -0.173 119.957 120.200 -0.116 0.000 2.280 148 E HA 0.377 4.724 4.350 -0.005 0.000 0.264 148 E C -1.788 174.832 176.600 0.032 0.000 1.064 148 E CA -1.334 55.035 56.400 -0.051 0.000 0.900 148 E CB 0.456 29.983 29.700 -0.287 0.000 1.123 148 E HN 0.431 nan 8.360 nan 0.000 0.418 149 P HA 0.434 nan 4.420 nan 0.000 0.319 149 P C -1.033 176.264 177.300 -0.005 0.000 1.291 149 P CA -0.618 62.487 63.100 0.007 0.000 0.817 149 P CB 1.327 33.013 31.700 -0.022 0.000 1.349 150 V N -0.417 119.415 119.914 -0.136 0.000 2.569 150 V HA 0.278 4.395 4.120 -0.005 0.000 0.301 150 V C -0.069 175.929 176.094 -0.161 0.000 1.044 150 V CA -0.325 61.821 62.300 -0.257 0.000 0.874 150 V CB 1.791 33.204 31.823 -0.683 0.000 1.002 150 V HN 0.546 nan 8.190 nan 0.000 0.424 151 T N 4.412 118.901 114.554 -0.109 0.000 2.889 151 T HA 0.620 4.967 4.350 -0.005 0.000 0.291 151 T C -0.412 174.223 174.700 -0.108 0.000 0.995 151 T CA -0.265 61.788 62.100 -0.079 0.000 1.092 151 T CB 1.373 70.211 68.868 -0.050 0.000 0.954 151 T HN 0.406 nan 8.240 nan 0.000 0.506 152 V N 3.397 123.258 119.914 -0.088 0.000 2.532 152 V HA 0.498 4.615 4.120 -0.005 0.000 0.294 152 V C -0.224 175.812 176.094 -0.096 0.000 1.036 152 V CA -0.909 61.312 62.300 -0.130 0.000 0.876 152 V CB 1.677 33.430 31.823 -0.117 0.000 1.012 152 V HN 1.057 nan 8.190 nan 0.000 0.432 153 S N 2.868 118.482 115.700 -0.142 0.000 2.600 153 S HA 0.839 5.306 4.470 -0.005 0.000 0.300 153 S C -1.407 173.109 174.600 -0.141 0.000 1.087 153 S CA -0.757 57.416 58.200 -0.045 0.000 0.965 153 S CB 1.904 65.099 63.200 -0.008 0.000 1.089 153 S HN 0.485 nan 8.310 nan 0.000 0.496 154 W N 0.947 122.256 121.300 0.015 0.000 2.551 154 W HA 0.523 5.180 4.660 -0.005 0.000 0.330 154 W C 0.369 176.912 176.519 0.041 0.000 1.063 154 W CA -0.353 57.013 57.345 0.036 0.000 1.222 154 W CB 0.593 30.080 29.460 0.045 0.000 1.349 154 W HN 0.790 nan 8.180 nan 0.000 0.536 155 N N 1.819 120.679 118.700 0.267 0.000 2.701 155 N HA -0.249 4.488 4.740 -0.005 0.000 0.252 155 N C 0.062 175.628 175.510 0.094 0.000 1.002 155 N CA 1.788 54.936 53.050 0.163 0.000 0.758 155 N CB -1.384 37.211 38.487 0.180 0.000 0.937 155 N HN 0.559 nan 8.380 nan 0.000 0.538 156 S N -2.480 113.255 115.700 0.058 0.000 3.682 156 S HA -0.150 4.317 4.470 -0.005 0.000 0.354 156 S C 1.303 175.930 174.600 0.045 0.000 1.034 156 S CA 1.820 60.039 58.200 0.032 0.000 1.084 156 S CB -1.550 61.660 63.200 0.017 0.000 0.903 156 S HN 1.339 nan 8.310 nan 0.000 0.470 157 G N -0.612 108.231 108.800 0.072 0.000 2.195 157 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.246 157 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.246 157 G C 0.945 175.887 174.900 0.070 0.000 0.984 157 G CA 0.932 46.072 45.100 0.067 0.000 0.633 157 G HN 1.655 nan 8.290 nan 0.000 0.525 158 A N -0.609 122.259 122.820 0.080 0.000 1.898 158 A HA 0.455 4.772 4.320 -0.005 0.000 0.216 158 A C 1.416 179.050 177.584 0.082 0.000 1.181 158 A CA 1.856 53.935 52.037 0.070 0.000 0.620 158 A CB -0.064 18.977 19.000 0.068 0.000 0.819 158 A HN 1.403 nan 8.150 nan 0.000 0.442 159 L N 1.125 122.425 121.223 0.128 0.000 2.287 159 L HA 0.409 4.746 4.340 -0.005 0.000 0.280 159 L C 1.023 177.947 176.870 0.088 0.000 1.055 159 L CA 0.832 55.738 54.840 0.110 0.000 0.863 159 L CB 0.775 42.932 42.059 0.164 0.000 1.245 159 L HN 0.351 nan 8.230 nan 0.000 0.432 160 T N -0.871 113.706 114.554 0.037 0.000 3.056 160 T HA 0.195 4.542 4.350 -0.005 0.000 0.241 160 T C 0.794 175.473 174.700 -0.036 0.000 1.006 160 T CA 0.295 62.409 62.100 0.022 0.000 1.115 160 T CB -0.190 68.693 68.868 0.025 0.000 0.939 160 T HN 0.455 nan 8.240 nan 0.000 0.462 161 S N 1.214 116.884 115.700 -0.050 0.000 2.533 161 S HA 0.482 4.949 4.470 -0.005 0.000 0.282 161 S C 1.504 176.007 174.600 -0.161 0.000 1.304 161 S CA 0.262 58.410 58.200 -0.085 0.000 1.063 161 S CB 0.350 63.515 63.200 -0.058 0.000 0.881 161 S HN 1.120 nan 8.310 nan 0.000 0.493 162 G N 1.798 110.458 108.800 -0.233 0.000 2.225 162 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.254 162 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.254 162 G C 0.117 174.676 174.900 -0.568 0.000 0.988 162 G CA -0.061 44.815 45.100 -0.373 0.000 0.625 162 G HN 0.720 nan 8.290 nan 0.000 0.527 163 V N 2.763 122.428 119.914 -0.416 0.000 2.488 163 V HA 0.454 4.571 4.120 -0.005 0.000 0.277 163 V C 0.122 176.048 176.094 -0.281 0.000 1.046 163 V CA -0.346 61.751 62.300 -0.338 0.000 0.986 163 V CB 1.121 32.872 31.823 -0.120 0.000 0.989 163 V HN 0.345 nan 8.190 nan 0.000 0.475 164 H N 2.490 121.493 119.070 -0.112 0.000 2.645 164 H HA 0.292 4.845 4.556 -0.005 0.000 0.257 164 H C 0.065 175.253 175.328 -0.233 0.000 1.269 164 H CA -0.576 55.324 56.048 -0.245 0.000 1.409 164 H CB 0.992 30.517 29.762 -0.395 0.000 1.434 164 H HN 0.529 nan 8.280 nan 0.000 0.505 165 T N 4.563 119.130 114.554 0.021 0.000 2.738 165 T HA 0.153 4.500 4.350 -0.005 0.000 0.294 165 T C 0.692 175.407 174.700 0.025 0.000 0.914 165 T CA -0.241 61.924 62.100 0.109 0.000 1.052 165 T CB -0.459 68.476 68.868 0.111 0.000 0.897 165 T HN 0.134 nan 8.240 nan 0.000 0.522 166 F N 3.673 123.679 119.950 0.093 0.000 2.440 166 F HA 0.332 4.856 4.527 -0.005 0.000 0.323 166 F C -1.429 174.400 175.800 0.049 0.000 1.192 166 F CA -2.087 55.950 58.000 0.062 0.000 1.252 166 F CB -0.372 38.665 39.000 0.062 0.000 1.214 166 F HN 0.340 nan 8.300 nan 0.000 0.578 167 P HA 0.242 nan 4.420 nan 0.000 0.274 167 P C -1.159 176.226 177.300 0.141 0.000 1.246 167 P CA -0.442 62.736 63.100 0.129 0.000 0.795 167 P CB 0.486 32.245 31.700 0.098 0.000 1.006 168 A N 1.085 123.955 122.820 0.084 0.000 2.462 168 A HA 0.367 4.684 4.320 -0.005 0.000 0.243 168 A C -0.372 177.290 177.584 0.131 0.000 1.076 168 A CA -0.026 52.074 52.037 0.106 0.000 0.773 168 A CB -0.204 18.765 19.000 -0.052 0.000 1.010 168 A HN 0.340 nan 8.150 nan 0.000 0.493 169 V N 3.601 123.626 119.914 0.185 0.000 2.378 169 V HA 0.242 4.359 4.120 -0.005 0.000 0.288 169 V C -0.224 176.000 176.094 0.217 0.000 1.016 169 V CA -0.604 61.797 62.300 0.168 0.000 0.840 169 V CB 1.126 33.013 31.823 0.107 0.000 0.994 169 V HN 0.795 nan 8.190 nan 0.000 0.431 170 L N 5.878 127.238 121.223 0.228 0.000 2.485 170 L HA 0.290 4.627 4.340 -0.005 0.000 0.279 170 L C 0.533 177.408 176.870 0.008 0.000 1.124 170 L CA 0.751 55.651 54.840 0.100 0.000 0.888 170 L CB 0.167 42.283 42.059 0.095 0.000 1.217 170 L HN 0.727 nan 8.230 nan 0.000 0.464 171 Q N 1.859 121.637 119.800 -0.037 0.000 2.526 171 Q HA 0.143 4.480 4.340 -0.005 0.000 0.207 171 Q C 1.318 177.290 176.000 -0.047 0.000 1.078 171 Q CA 0.464 56.250 55.803 -0.028 0.000 1.041 171 Q CB 0.623 29.347 28.738 -0.024 0.000 1.228 171 Q HN 0.820 nan 8.270 nan 0.000 0.603 172 S N -1.105 114.576 115.700 -0.032 0.000 2.461 172 S HA -0.107 4.360 4.470 -0.005 0.000 0.228 172 S C 1.672 176.241 174.600 -0.052 0.000 1.005 172 S CA 0.796 58.975 58.200 -0.035 0.000 0.942 172 S CB -0.176 63.012 63.200 -0.021 0.000 0.776 172 S HN 0.609 nan 8.310 nan 0.000 0.514 173 S N 0.731 116.398 115.700 -0.055 0.000 2.603 173 S HA 0.371 4.838 4.470 -0.005 0.000 0.229 173 S C 1.724 176.257 174.600 -0.111 0.000 0.972 173 S CA 0.488 58.648 58.200 -0.066 0.000 0.935 173 S CB -0.866 62.307 63.200 -0.045 0.000 0.769 173 S HN 1.305 nan 8.310 nan 0.000 0.536 174 G N 0.070 108.791 108.800 -0.132 0.000 2.234 174 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.260 174 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.260 174 G C -0.134 174.618 174.900 -0.247 0.000 0.987 174 G CA 0.421 45.405 45.100 -0.193 0.000 0.625 174 G HN 0.507 nan 8.290 nan 0.000 0.532 175 L N 0.212 121.320 121.223 -0.191 0.000 2.357 175 L HA 0.723 5.060 4.340 -0.005 0.000 0.273 175 L C 0.665 177.378 176.870 -0.261 0.000 1.080 175 L CA -1.145 53.600 54.840 -0.159 0.000 0.803 175 L CB 0.554 42.572 42.059 -0.068 0.000 1.174 175 L HN 0.120 nan 8.230 nan 0.000 0.443 176 Y N 0.142 120.267 120.300 -0.292 0.000 2.295 176 Y HA 0.592 5.139 4.550 -0.005 0.000 0.331 176 Y C 0.630 176.291 175.900 -0.398 0.000 1.311 176 Y CA -0.305 57.500 58.100 -0.492 0.000 1.430 176 Y CB 1.449 39.321 38.460 -0.980 0.000 1.339 176 Y HN 0.530 nan 8.280 nan 0.000 0.552 177 S N 1.229 117.005 115.700 0.127 0.000 2.570 177 S HA 0.649 5.116 4.470 -0.005 0.000 0.286 177 S C -1.937 172.835 174.600 0.287 0.000 1.143 177 S CA -0.723 57.642 58.200 0.275 0.000 0.921 177 S CB 0.198 63.492 63.200 0.156 0.000 1.108 177 S HN 0.645 nan 8.310 nan 0.000 0.456 178 L N 1.677 123.076 121.223 0.293 0.000 2.409 178 L HA 1.024 5.361 4.340 -0.005 0.000 0.255 178 L C -0.898 176.061 176.870 0.149 0.000 1.027 178 L CA -0.402 54.557 54.840 0.199 0.000 0.834 178 L CB 1.912 44.087 42.059 0.193 0.000 1.426 178 L HN 0.417 nan 8.230 nan 0.000 0.411 179 S N 0.318 116.123 115.700 0.174 0.000 2.536 179 S HA 0.757 5.224 4.470 -0.005 0.000 0.287 179 S C -0.973 173.844 174.600 0.361 0.000 1.101 179 S CA -0.645 57.673 58.200 0.196 0.000 0.950 179 S CB 1.624 64.874 63.200 0.084 0.000 1.056 179 S HN 0.836 nan 8.310 nan 0.000 0.481 180 S N 2.109 118.017 115.700 0.346 0.000 2.519 180 S HA 0.759 5.226 4.470 -0.005 0.000 0.309 180 S C -0.370 174.545 174.600 0.525 0.000 1.100 180 S CA -0.592 57.879 58.200 0.451 0.000 1.059 180 S CB 0.322 63.771 63.200 0.416 0.000 1.008 180 S HN 0.766 nan 8.310 nan 0.000 0.478 181 V N 2.381 122.522 119.914 0.379 0.000 3.158 181 V HA 1.019 5.136 4.120 -0.005 0.000 0.315 181 V C -0.581 175.385 176.094 -0.212 0.000 1.148 181 V CA -0.731 61.649 62.300 0.134 0.000 1.042 181 V CB 1.550 33.496 31.823 0.206 0.000 1.101 181 V HN 0.905 nan 8.190 nan 0.000 0.448 182 V N 1.317 120.994 119.914 -0.394 0.000 2.809 182 V HA 0.546 4.663 4.120 -0.005 0.000 0.290 182 V C -0.336 175.495 176.094 -0.439 0.000 1.305 182 V CA 0.519 62.496 62.300 -0.538 0.000 0.939 182 V CB 2.080 33.359 31.823 -0.907 0.000 1.081 182 V HN 1.537 nan 8.190 nan 0.000 0.439 183 T N 4.432 118.797 114.554 -0.315 0.000 2.780 183 T HA 0.772 5.119 4.350 -0.005 0.000 0.294 183 T C -0.256 174.301 174.700 -0.237 0.000 0.949 183 T CA -0.140 61.821 62.100 -0.231 0.000 1.074 183 T CB 1.177 69.964 68.868 -0.136 0.000 0.910 183 T HN 1.610 nan 8.240 nan 0.000 0.501 184 V N -0.039 119.737 119.914 -0.230 0.000 3.007 184 V HA 0.709 4.826 4.120 -0.005 0.000 0.311 184 V C -3.115 172.928 176.094 -0.084 0.000 1.120 184 V CA -3.362 58.838 62.300 -0.166 0.000 0.980 184 V CB 1.480 33.164 31.823 -0.232 0.000 1.033 184 V HN 0.564 nan 8.190 nan 0.000 0.429 185 P HA 0.160 nan 4.420 nan 0.000 0.262 185 P C 0.907 178.212 177.300 0.009 0.000 1.182 185 P CA 0.468 63.562 63.100 -0.009 0.000 0.761 185 P CB 0.710 32.413 31.700 0.005 0.000 0.795 186 S N 1.551 117.253 115.700 0.003 0.000 2.419 186 S HA -0.177 4.290 4.470 -0.005 0.000 0.235 186 S C 1.943 176.561 174.600 0.029 0.000 1.019 186 S CA 1.627 59.836 58.200 0.014 0.000 0.982 186 S CB -0.715 62.489 63.200 0.006 0.000 0.789 186 S HN 0.698 nan 8.310 nan 0.000 0.490 187 S N 2.619 118.334 115.700 0.025 0.000 2.365 187 S HA -0.145 4.322 4.470 -0.005 0.000 0.221 187 S C 1.445 176.068 174.600 0.038 0.000 1.037 187 S CA 1.353 59.569 58.200 0.026 0.000 1.060 187 S CB -0.858 62.354 63.200 0.019 0.000 0.974 187 S HN 0.561 nan 8.310 nan 0.000 0.427 188 S N 0.826 116.559 115.700 0.055 0.000 3.324 188 S HA 0.465 4.932 4.470 -0.005 0.000 0.229 188 S C 0.472 175.158 174.600 0.143 0.000 1.417 188 S CA -0.545 57.698 58.200 0.071 0.000 1.211 188 S CB -0.159 63.081 63.200 0.067 0.000 1.157 188 S HN 0.505 nan 8.310 nan 0.000 0.491 189 L N 0.272 121.568 121.223 0.121 0.000 2.766 189 L HA 0.411 4.748 4.340 -0.005 0.000 0.242 189 L C 1.614 178.555 176.870 0.117 0.000 1.136 189 L CA 0.334 55.277 54.840 0.172 0.000 0.933 189 L CB 0.389 42.510 42.059 0.103 0.000 1.241 189 L HN 0.689 nan 8.230 nan 0.000 0.522 190 G N -1.767 107.072 108.800 0.064 0.000 2.797 190 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.209 190 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.209 190 G C 1.096 176.001 174.900 0.009 0.000 1.080 190 G CA 0.811 45.933 45.100 0.038 0.000 0.897 190 G HN 0.272 nan 8.290 nan 0.000 0.641 191 T N -2.298 112.256 114.554 -0.001 0.000 3.105 191 T HA 0.408 4.755 4.350 -0.005 0.000 0.253 191 T C 0.395 175.056 174.700 -0.064 0.000 1.047 191 T CA -0.091 61.996 62.100 -0.023 0.000 0.944 191 T CB 0.695 69.556 68.868 -0.012 0.000 1.016 191 T HN 0.179 nan 8.240 nan 0.000 0.544 192 Q N 2.134 121.867 119.800 -0.112 0.000 2.331 192 Q HA 0.496 4.833 4.340 -0.005 0.000 0.272 192 Q C -1.193 174.582 176.000 -0.375 0.000 1.062 192 Q CA -0.457 55.186 55.803 -0.267 0.000 0.806 192 Q CB 2.060 30.569 28.738 -0.382 0.000 1.312 192 Q HN 0.327 nan 8.270 nan 0.000 0.431 193 T N 1.110 115.459 114.554 -0.342 0.000 2.749 193 T HA 0.587 4.934 4.350 -0.005 0.000 0.287 193 T C -0.734 173.788 174.700 -0.296 0.000 0.970 193 T CA -0.360 61.605 62.100 -0.226 0.000 0.980 193 T CB 0.256 69.074 68.868 -0.083 0.000 0.924 193 T HN 0.382 nan 8.240 nan 0.000 0.456 194 Y N 2.382 122.752 120.300 0.118 0.000 2.341 194 Y HA 0.681 5.228 4.550 -0.005 0.000 0.337 194 Y C 0.205 176.269 175.900 0.274 0.000 1.014 194 Y CA -1.630 56.600 58.100 0.216 0.000 1.111 194 Y CB 1.318 39.895 38.460 0.195 0.000 1.194 194 Y HN 0.600 nan 8.280 nan 0.000 0.462 195 I N 3.682 124.518 120.570 0.442 0.000 2.586 195 I HA 0.260 4.427 4.170 -0.005 0.000 0.288 195 I C -0.895 175.168 176.117 -0.090 0.000 1.147 195 I CA -0.837 60.562 61.300 0.165 0.000 1.047 195 I CB 1.427 39.467 38.000 0.066 0.000 1.244 195 I HN 0.671 nan 8.210 nan 0.000 0.429 196 c N 2.717 120.944 118.600 -0.622 0.000 2.463 196 c HA 0.472 5.039 4.570 -0.005 0.000 0.380 196 c C 0.277 174.046 174.090 -0.534 0.000 1.264 196 c CA -0.636 55.005 56.329 -1.146 0.000 2.161 196 c CB -0.108 41.365 42.510 -1.728 0.000 2.515 196 c HN 0.803 nan 8.230 nan 0.000 0.565 197 N N 1.953 120.397 118.700 -0.427 0.000 2.949 197 N HA 0.367 5.104 4.740 -0.005 0.000 0.243 197 N C -0.578 174.798 175.510 -0.223 0.000 1.113 197 N CA -0.466 52.442 53.050 -0.238 0.000 0.980 197 N CB 0.980 39.379 38.487 -0.146 0.000 1.256 197 N HN 0.609 nan 8.380 nan 0.000 0.508 198 V N 1.824 121.605 119.914 -0.222 0.000 2.637 198 V HA 0.127 4.244 4.120 -0.005 0.000 0.296 198 V C 0.371 176.387 176.094 -0.131 0.000 1.046 198 V CA -0.239 61.946 62.300 -0.193 0.000 1.066 198 V CB 0.751 32.456 31.823 -0.198 0.000 0.968 198 V HN 0.619 nan 8.190 nan 0.000 0.483 199 N N 1.395 120.026 118.700 -0.116 0.000 2.242 199 N HA 0.446 5.183 4.740 -0.005 0.000 0.292 199 N C -1.086 174.423 175.510 -0.003 0.000 1.125 199 N CA -0.674 52.344 53.050 -0.054 0.000 0.783 199 N CB 1.705 40.163 38.487 -0.048 0.000 1.558 199 N HN 0.872 nan 8.380 nan 0.000 0.472 200 H N 2.531 121.542 119.070 -0.099 0.000 2.895 200 H HA 0.200 4.753 4.556 -0.005 0.000 0.282 200 H C -0.015 175.291 175.328 -0.037 0.000 1.338 200 H CA -0.311 55.685 56.048 -0.086 0.000 1.595 200 H CB 0.688 30.392 29.762 -0.095 0.000 1.771 200 H HN 0.550 nan 8.280 nan 0.000 0.573 201 K N 2.292 122.672 120.400 -0.033 0.000 2.044 201 K HA -0.111 4.206 4.320 -0.005 0.000 0.210 201 K C -1.026 175.452 176.600 -0.204 0.000 1.049 201 K CA 1.713 57.942 56.287 -0.096 0.000 0.927 201 K CB -0.614 31.864 32.500 -0.037 0.000 0.713 201 K HN 0.434 nan 8.250 nan 0.000 0.443 202 P HA -0.213 nan 4.420 nan 0.000 0.217 202 P C 1.255 178.366 177.300 -0.315 0.000 1.158 202 P CA 1.977 64.914 63.100 -0.271 0.000 0.887 202 P CB 0.015 31.596 31.700 -0.198 0.000 0.792 203 S N -2.878 112.463 115.700 -0.600 0.000 2.556 203 S HA 0.074 4.541 4.470 -0.005 0.000 0.216 203 S C 0.892 175.396 174.600 -0.161 0.000 0.970 203 S CA -0.030 58.005 58.200 -0.275 0.000 0.912 203 S CB -1.229 61.880 63.200 -0.151 0.000 0.790 203 S HN 0.223 nan 8.310 nan 0.000 0.504 204 N N 0.560 119.152 118.700 -0.179 0.000 2.725 204 N HA -0.147 4.590 4.740 -0.005 0.000 0.249 204 N C -1.177 174.304 175.510 -0.049 0.000 1.103 204 N CA 0.826 53.824 53.050 -0.088 0.000 0.707 204 N CB -1.336 37.119 38.487 -0.054 0.000 1.043 204 N HN 0.481 nan 8.380 nan 0.000 0.553 205 T N 1.267 115.800 114.554 -0.035 0.000 2.845 205 T HA 0.291 4.638 4.350 -0.005 0.000 0.288 205 T C 0.386 175.089 174.700 0.006 0.000 0.980 205 T CA -0.063 62.045 62.100 0.013 0.000 1.071 205 T CB 1.847 70.760 68.868 0.075 0.000 0.941 205 T HN 0.189 nan 8.240 nan 0.000 0.487 206 K N 3.228 123.620 120.400 -0.013 0.000 2.827 206 K HA 0.452 4.769 4.320 -0.005 0.000 0.186 206 K C -1.030 175.546 176.600 -0.040 0.000 1.093 206 K CA -0.294 55.976 56.287 -0.028 0.000 0.993 206 K CB 0.466 32.950 32.500 -0.026 0.000 1.199 206 K HN 0.376 nan 8.250 nan 0.000 0.598 207 V N 1.684 121.564 119.914 -0.056 0.000 2.743 207 V HA 0.382 4.499 4.120 -0.005 0.000 0.301 207 V C -0.025 176.016 176.094 -0.087 0.000 1.057 207 V CA -0.403 61.857 62.300 -0.067 0.000 1.006 207 V CB 1.698 33.473 31.823 -0.079 0.000 1.024 207 V HN 0.598 nan 8.190 nan 0.000 0.473 208 D N 0.781 121.135 120.400 -0.077 0.000 2.566 208 D HA 0.933 5.570 4.640 -0.005 0.000 0.254 208 D C -0.063 176.191 176.300 -0.076 0.000 1.090 208 D CA -0.030 53.917 54.000 -0.087 0.000 1.034 208 D CB 1.900 42.665 40.800 -0.058 0.000 1.434 208 D HN 0.889 nan 8.370 nan 0.000 0.509 209 K N 0.000 120.356 120.400 -0.074 0.000 2.780 209 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 209 K CA 0.000 nan 56.287 nan 0.000 0.838 209 K CB 0.000 nan 32.500 nan 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543