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 1a7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGRKARPR QFPFLASIQN QGRHFcGGAL IHARFVMTAA ScFXXXXPGV DATA SEQUENCE STVVLGAYDL RRRERQSRQT FSISSMSENG YDPQQNLNDL MLLQLDREAN DATA SEQUENCE LTSSVTILPL PLQNATVEAG TRcQVAGWGS QRSGGRLSRF PRFVNVTVTP DATA SEQUENCE EDQcRPNNVc TGVLTRRGGI cNGDGGTPLV cEGLAHGVAS FSLGPcGRGP DATA SEQUENCE DFFTRVALFR DWIDGVLNNP GPGPA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.113 176.117 -0.007 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 2 V N 5.353 125.264 119.914 -0.004 0.000 2.532 2 V HA 0.798 4.920 4.120 0.004 0.000 0.295 2 V C 1.081 177.160 176.094 -0.025 0.000 1.041 2 V CA 1.165 63.460 62.300 -0.009 0.000 0.926 2 V CB 1.561 33.386 31.823 0.003 0.000 0.992 2 V HN 1.260 nan 8.190 nan 0.000 0.457 3 G N 3.998 112.777 108.800 -0.034 0.000 2.143 3 G HA2 -0.141 3.821 3.960 0.004 0.000 0.248 3 G HA3 -0.141 3.821 3.960 0.004 0.000 0.248 3 G C 0.451 175.298 174.900 -0.089 0.000 0.991 3 G CA 0.380 45.451 45.100 -0.048 0.000 0.689 3 G HN 1.561 nan 8.290 nan 0.000 0.522 4 G N -1.188 107.543 108.800 -0.115 0.000 2.705 4 G HA2 0.734 4.697 3.960 0.004 0.000 0.299 4 G HA3 0.734 4.697 3.960 0.004 0.000 0.299 4 G C -0.230 174.523 174.900 -0.245 0.000 1.315 4 G CA -0.295 44.674 45.100 -0.217 0.000 1.045 4 G HN 0.559 nan 8.290 nan 0.000 0.517 5 R N -0.308 119.934 120.500 -0.430 0.000 2.711 5 R HA 0.427 4.769 4.340 0.004 0.000 0.284 5 R C -0.248 175.978 176.300 -0.123 0.000 0.968 5 R CA -0.769 55.139 56.100 -0.319 0.000 0.924 5 R CB 1.466 31.482 30.300 -0.473 0.000 1.162 5 R HN 0.453 nan 8.270 nan 0.000 0.465 6 K N 2.383 122.802 120.400 0.031 0.000 2.447 6 K HA 0.150 4.472 4.320 0.004 0.000 0.281 6 K C -0.552 176.236 176.600 0.312 0.000 1.031 6 K CA 0.011 56.374 56.287 0.127 0.000 1.019 6 K CB 0.770 33.294 32.500 0.040 0.000 0.918 6 K HN 0.647 nan 8.250 nan 0.000 0.476 7 A N 4.802 127.851 122.820 0.380 0.000 2.346 7 A HA 0.255 4.578 4.320 0.004 0.000 0.252 7 A C -0.180 177.581 177.584 0.295 0.000 1.089 7 A CA -0.219 52.056 52.037 0.395 0.000 0.797 7 A CB 0.413 19.649 19.000 0.393 0.000 1.047 7 A HN 0.881 nan 8.150 nan 0.000 0.494 8 R N 0.243 120.809 120.500 0.110 0.000 2.573 8 R HA 0.416 4.759 4.340 0.004 0.000 0.272 8 R C -2.628 173.585 176.300 -0.145 0.000 1.009 8 R CA -1.777 54.309 56.100 -0.023 0.000 1.059 8 R CB 0.387 30.614 30.300 -0.122 0.000 1.112 8 R HN 0.422 nan 8.270 nan 0.000 0.517 9 P HA -0.010 nan 4.420 nan 0.000 0.264 9 P C -0.642 176.510 177.300 -0.247 0.000 1.193 9 P CA 0.443 63.188 63.100 -0.592 0.000 0.763 9 P CB 0.479 31.773 31.700 -0.677 0.000 0.810 10 R N 0.918 121.338 120.500 -0.132 0.000 3.963 10 R HA -0.277 4.065 4.340 0.004 0.000 0.394 10 R C 1.319 177.485 176.300 -0.223 0.000 1.131 10 R CA 1.002 57.026 56.100 -0.126 0.000 1.059 10 R CB -2.168 28.064 30.300 -0.113 0.000 1.614 10 R HN 0.542 nan 8.270 nan 0.000 0.546 11 Q N 0.473 120.089 119.800 -0.307 0.000 2.167 11 Q HA -0.044 4.298 4.340 0.004 0.000 0.202 11 Q C -0.178 175.259 176.000 -0.938 0.000 0.970 11 Q CA 1.279 56.700 55.803 -0.637 0.000 0.855 11 Q CB 0.248 28.509 28.738 -0.795 0.000 0.911 11 Q HN 0.383 nan 8.270 nan 0.000 0.438 12 F N 0.445 120.191 119.950 -0.341 0.000 2.531 12 F HA 0.336 4.865 4.527 0.004 0.000 0.333 12 F C -1.935 173.380 175.800 -0.807 0.000 1.292 12 F CA -2.193 55.395 58.000 -0.687 0.000 1.184 12 F CB 1.590 40.222 39.000 -0.613 0.000 1.426 12 F HN 0.060 nan 8.300 nan 0.000 0.559 13 P HA -0.076 nan 4.420 nan 0.000 0.245 13 P C 1.085 178.316 177.300 -0.116 0.000 1.212 13 P CA 0.678 63.664 63.100 -0.190 0.000 0.774 13 P CB -0.318 31.340 31.700 -0.071 0.000 0.999 14 F N -1.814 118.217 119.950 0.135 0.000 2.789 14 F HA 0.266 4.795 4.527 0.003 0.000 0.300 14 F C 0.827 176.719 175.800 0.153 0.000 1.132 14 F CA -0.902 57.172 58.000 0.123 0.000 1.404 14 F CB -1.332 37.727 39.000 0.099 0.000 1.114 14 F HN -0.314 nan 8.300 nan 0.000 0.584 15 L N 1.868 123.067 121.223 -0.040 0.000 2.416 15 L HA 0.481 4.823 4.340 0.004 0.000 0.272 15 L C 0.388 177.441 176.870 0.304 0.000 1.161 15 L CA -0.532 54.416 54.840 0.181 0.000 0.845 15 L CB 0.800 42.905 42.059 0.075 0.000 1.119 15 L HN 0.287 nan 8.230 nan 0.000 0.464 16 A N 2.696 125.711 122.820 0.324 0.000 2.340 16 A HA 0.579 4.901 4.320 0.004 0.000 0.331 16 A C -0.421 177.337 177.584 0.290 0.000 1.140 16 A CA -0.428 51.765 52.037 0.260 0.000 0.801 16 A CB 1.714 20.816 19.000 0.168 0.000 1.234 16 A HN 0.559 nan 8.150 nan 0.000 0.469 17 S N 1.976 117.737 115.700 0.102 0.000 2.433 17 S HA 0.570 5.043 4.470 0.004 0.000 0.310 17 S C -0.516 174.003 174.600 -0.135 0.000 1.097 17 S CA -0.634 57.548 58.200 -0.031 0.000 1.103 17 S CB -0.118 62.900 63.200 -0.304 0.000 0.992 17 S HN 0.457 nan 8.310 nan 0.000 0.469 18 I N 4.918 125.269 120.570 -0.365 0.000 2.321 18 I HA 0.425 4.597 4.170 0.004 0.000 0.291 18 I C 0.272 175.981 176.117 -0.679 0.000 0.998 18 I CA -0.297 60.715 61.300 -0.479 0.000 1.227 18 I CB 0.924 38.549 38.000 -0.625 0.000 1.368 18 I HN 0.704 nan 8.210 nan 0.000 0.466 19 Q N 4.314 123.998 119.800 -0.195 0.000 2.394 19 Q HA 0.423 4.766 4.340 0.004 0.000 0.273 19 Q C -0.684 175.505 176.000 0.313 0.000 1.089 19 Q CA -0.895 54.937 55.803 0.048 0.000 0.812 19 Q CB 3.081 31.823 28.738 0.007 0.000 1.353 19 Q HN 0.445 nan 8.270 nan 0.000 0.438 20 N N 2.282 121.175 118.700 0.323 0.000 2.483 20 N HA 0.046 4.788 4.740 0.004 0.000 0.267 20 N C -0.863 174.687 175.510 0.067 0.000 0.998 20 N CA -0.051 53.091 53.050 0.153 0.000 0.918 20 N CB 0.704 39.155 38.487 -0.060 0.000 1.215 20 N HN 0.520 nan 8.380 nan 0.000 0.500 21 Q N 2.511 122.340 119.800 0.049 0.000 2.453 21 Q HA -0.190 4.153 4.340 0.004 0.000 0.294 21 Q C 0.803 176.817 176.000 0.023 0.000 1.295 21 Q CA 1.353 57.171 55.803 0.025 0.000 0.853 21 Q CB -2.003 26.739 28.738 0.007 0.000 1.193 21 Q HN 1.150 nan 8.270 nan 0.000 0.461 22 G N -0.158 108.661 108.800 0.032 0.000 2.179 22 G HA2 -0.382 3.581 3.960 0.004 0.000 0.260 22 G HA3 -0.382 3.581 3.960 0.004 0.000 0.260 22 G C 0.105 175.015 174.900 0.017 0.000 0.977 22 G CA 0.472 45.580 45.100 0.013 0.000 0.641 22 G HN 0.433 nan 8.290 nan 0.000 0.533 23 R N 0.400 120.930 120.500 0.050 0.000 2.207 23 R HA 0.491 4.834 4.340 0.004 0.000 0.334 23 R C 0.318 176.692 176.300 0.123 0.000 1.013 23 R CA -0.650 55.492 56.100 0.069 0.000 0.858 23 R CB 0.209 30.547 30.300 0.064 0.000 1.094 23 R HN 0.452 nan 8.270 nan 0.000 0.457 24 H N 4.336 123.391 119.070 -0.025 0.000 2.964 24 H HA -0.018 4.541 4.556 0.004 0.000 0.328 24 H C 0.111 175.473 175.328 0.056 0.000 1.030 24 H CA 0.766 56.766 56.048 -0.080 0.000 1.445 24 H CB 0.408 30.063 29.762 -0.179 0.000 1.449 24 H HN 0.652 nan 8.280 nan 0.000 0.581 25 F N 0.857 120.518 119.950 -0.483 0.000 2.876 25 F HA 0.420 4.949 4.527 0.003 0.000 0.344 25 F C -0.453 175.135 175.800 -0.353 0.000 1.029 25 F CA -0.674 57.151 58.000 -0.293 0.000 1.154 25 F CB 0.049 38.922 39.000 -0.212 0.000 1.040 25 F HN 0.445 nan 8.300 nan 0.000 0.576 26 c N 0.525 118.494 118.600 -1.051 0.000 3.321 26 c HA 0.809 5.381 4.570 0.004 0.000 0.329 26 c C 0.619 174.434 174.090 -0.459 0.000 1.394 26 c CA -0.431 55.567 56.329 -0.551 0.000 1.291 26 c CB 1.212 43.417 42.510 -0.508 0.000 1.606 26 c HN 0.698 nan 8.230 nan 0.000 0.463 27 G N -0.308 108.465 108.800 -0.045 0.000 2.753 27 G HA2 0.860 4.823 3.960 0.004 0.000 0.285 27 G HA3 0.860 4.823 3.960 0.004 0.000 0.285 27 G C -0.294 174.663 174.900 0.095 0.000 1.344 27 G CA 0.141 45.325 45.100 0.139 0.000 1.050 27 G HN 1.473 nan 8.290 nan 0.000 0.532 28 G N -2.422 106.480 108.800 0.170 0.000 2.428 28 G HA2 0.699 4.661 3.960 0.004 0.000 0.304 28 G HA3 0.699 4.661 3.960 0.004 0.000 0.304 28 G C -1.650 173.381 174.900 0.218 0.000 1.303 28 G CA 0.301 45.498 45.100 0.161 0.000 0.825 28 G HN 1.676 nan 8.290 nan 0.000 0.484 29 A N -0.753 122.187 122.820 0.200 0.000 2.455 29 A HA 0.713 5.035 4.320 0.004 0.000 0.300 29 A C -1.095 176.600 177.584 0.185 0.000 1.040 29 A CA -0.611 51.580 52.037 0.256 0.000 0.697 29 A CB 1.827 20.948 19.000 0.202 0.000 1.265 29 A HN 1.667 nan 8.150 nan 0.000 0.407 30 L N 3.146 124.493 121.223 0.205 0.000 2.418 30 L HA 0.409 4.751 4.340 0.004 0.000 0.274 30 L C 0.685 177.633 176.870 0.129 0.000 1.135 30 L CA 0.505 55.427 54.840 0.137 0.000 0.870 30 L CB 0.216 42.349 42.059 0.122 0.000 1.154 30 L HN 0.672 nan 8.230 nan 0.000 0.462 31 I N 0.871 121.515 120.570 0.123 0.000 4.154 31 I HA 0.454 4.626 4.170 0.004 0.000 0.334 31 I C -0.124 176.089 176.117 0.160 0.000 1.371 31 I CA -0.433 60.927 61.300 0.100 0.000 1.110 31 I CB -0.029 38.010 38.000 0.065 0.000 1.085 31 I HN 0.708 nan 8.210 nan 0.000 0.398 32 H N -0.369 118.743 119.070 0.071 0.000 3.043 32 H HA 0.558 5.116 4.556 0.003 0.000 0.317 32 H C 0.538 175.910 175.328 0.072 0.000 1.321 32 H CA 0.024 56.126 56.048 0.090 0.000 1.243 32 H CB 1.580 31.442 29.762 0.167 0.000 1.924 32 H HN -0.077 nan 8.280 nan 0.000 0.527 33 A N 2.762 125.477 122.820 -0.175 0.000 2.032 33 A HA -0.173 4.150 4.320 0.004 0.000 0.221 33 A C 1.909 179.497 177.584 0.006 0.000 1.165 33 A CA 2.055 54.049 52.037 -0.072 0.000 0.645 33 A CB -0.338 18.582 19.000 -0.133 0.000 0.807 33 A HN 0.669 nan 8.150 nan 0.000 0.453 34 R N -2.677 117.934 120.500 0.185 0.000 2.397 34 R HA 0.341 4.683 4.340 0.004 0.000 0.241 34 R C -1.201 174.829 176.300 -0.450 0.000 0.914 34 R CA -0.133 55.892 56.100 -0.125 0.000 1.071 34 R CB 0.292 30.488 30.300 -0.173 0.000 1.116 34 R HN 0.384 nan 8.270 nan 0.000 0.524 35 F N -0.726 119.226 119.950 0.003 0.000 2.581 35 F HA 0.361 4.889 4.527 0.002 0.000 0.311 35 F C -0.565 175.212 175.800 -0.037 0.000 1.113 35 F CA -0.955 57.013 58.000 -0.054 0.000 0.935 35 F CB 2.044 40.987 39.000 -0.094 0.000 1.232 35 F HN -0.419 nan 8.300 nan 0.000 0.445 36 V N 4.244 124.236 119.914 0.129 0.000 2.459 36 V HA 0.428 4.550 4.120 0.004 0.000 0.295 36 V C -0.222 175.946 176.094 0.123 0.000 1.029 36 V CA -0.698 61.662 62.300 0.100 0.000 0.874 36 V CB 1.846 33.699 31.823 0.049 0.000 0.985 36 V HN 0.802 nan 8.190 nan 0.000 0.438 37 M N 4.640 124.309 119.600 0.115 0.000 2.209 37 M HA 0.591 5.073 4.480 0.004 0.000 0.355 37 M C -0.275 176.089 176.300 0.107 0.000 1.171 37 M CA 0.466 55.827 55.300 0.102 0.000 1.069 37 M CB 1.402 34.051 32.600 0.082 0.000 1.622 37 M HN 0.827 nan 8.290 nan 0.000 0.459 38 T N 2.653 117.268 114.554 0.103 0.000 2.647 38 T HA 0.797 5.150 4.350 0.004 0.000 0.295 38 T C -1.687 173.058 174.700 0.076 0.000 1.126 38 T CA -0.463 61.703 62.100 0.111 0.000 1.040 38 T CB 1.353 70.319 68.868 0.163 0.000 1.472 38 T HN 0.799 nan 8.240 nan 0.000 0.500 39 A N 0.523 123.387 122.820 0.072 0.000 2.309 39 A HA 0.737 5.059 4.320 0.004 0.000 0.298 39 A C 1.400 178.981 177.584 -0.006 0.000 1.165 39 A CA 0.202 52.237 52.037 -0.003 0.000 0.821 39 A CB 0.463 19.463 19.000 0.000 0.000 1.102 39 A HN 1.186 nan 8.150 nan 0.000 0.500 40 A N 1.641 124.319 122.820 -0.237 0.000 2.019 40 A HA -0.064 4.258 4.320 0.004 0.000 0.219 40 A C 2.210 179.573 177.584 -0.369 0.000 1.164 40 A CA 2.140 53.944 52.037 -0.387 0.000 0.644 40 A CB -0.864 17.596 19.000 -0.899 0.000 0.805 40 A HN 1.627 nan 8.150 nan 0.000 0.449 41 S N -1.304 114.169 115.700 -0.378 0.000 2.507 41 S HA -0.140 4.333 4.470 0.004 0.000 0.235 41 S C 1.520 176.119 174.600 -0.002 0.000 0.988 41 S CA 1.098 59.258 58.200 -0.068 0.000 0.944 41 S CB -1.206 62.029 63.200 0.057 0.000 0.762 41 S HN 0.557 nan 8.310 nan 0.000 0.526 42 c N 0.544 119.133 118.600 -0.018 0.000 2.500 42 c HA 0.429 5.001 4.570 0.004 0.000 0.273 42 c C 0.562 174.387 174.090 -0.443 0.000 1.428 42 c CA -0.412 55.831 56.329 -0.143 0.000 1.766 42 c CB -1.691 40.694 42.510 -0.208 0.000 1.817 42 c HN 0.537 nan 8.230 nan 0.000 0.543 49 G N -0.111 108.764 108.800 0.125 0.000 2.178 49 G HA2 0.373 4.336 3.960 0.004 0.000 0.276 49 G HA3 0.373 4.336 3.960 0.004 0.000 0.276 49 G C 0.436 175.384 174.900 0.079 0.000 1.038 49 G CA 0.968 46.124 45.100 0.092 0.000 1.177 49 G HN 1.224 nan 8.290 nan 0.000 0.396 50 V N 1.384 121.363 119.914 0.107 0.000 6.865 50 V HA -0.181 3.942 4.120 0.004 0.000 0.364 50 V C 0.486 176.652 176.094 0.120 0.000 0.399 50 V CA 0.904 63.258 62.300 0.090 0.000 0.768 50 V CB -1.716 30.141 31.823 0.058 0.000 0.415 50 V HN 1.022 nan 8.190 nan 0.000 1.031 51 S N 1.353 117.169 115.700 0.194 0.000 2.607 51 S HA 0.941 5.413 4.470 0.004 0.000 0.303 51 S C 0.144 174.860 174.600 0.193 0.000 1.086 51 S CA 0.071 58.426 58.200 0.259 0.000 0.995 51 S CB 2.246 65.743 63.200 0.494 0.000 1.084 51 S HN 1.076 nan 8.310 nan 0.000 0.507 52 T N -1.593 113.059 114.554 0.164 0.000 2.942 52 T HA 0.785 5.138 4.350 0.004 0.000 0.289 52 T C -0.885 173.882 174.700 0.111 0.000 1.044 52 T CA -0.735 61.440 62.100 0.124 0.000 1.023 52 T CB 1.068 69.984 68.868 0.080 0.000 1.123 52 T HN 0.284 nan 8.240 nan 0.000 0.512 53 V N 1.643 121.644 119.914 0.144 0.000 2.444 53 V HA 0.552 4.675 4.120 0.004 0.000 0.294 53 V C -0.524 175.692 176.094 0.204 0.000 1.022 53 V CA -0.781 61.610 62.300 0.151 0.000 0.850 53 V CB 1.639 33.560 31.823 0.163 0.000 0.992 53 V HN 0.883 nan 8.190 nan 0.000 0.426 54 V N 6.618 126.603 119.914 0.118 0.000 2.384 54 V HA 0.517 4.639 4.120 0.004 0.000 0.287 54 V C -0.127 176.055 176.094 0.147 0.000 1.020 54 V CA -0.413 61.953 62.300 0.109 0.000 0.850 54 V CB 1.499 33.318 31.823 -0.007 0.000 0.987 54 V HN 0.630 nan 8.190 nan 0.000 0.436 55 L N 3.303 124.663 121.223 0.227 0.000 2.334 55 L HA 0.767 5.110 4.340 0.004 0.000 0.270 55 L C 1.319 178.301 176.870 0.187 0.000 1.018 55 L CA -0.246 54.729 54.840 0.225 0.000 0.811 55 L CB 1.516 43.742 42.059 0.278 0.000 1.271 55 L HN 0.840 nan 8.230 nan 0.000 0.443 56 G N 0.962 109.872 108.800 0.184 0.000 2.155 56 G HA2 -0.240 3.722 3.960 0.004 0.000 0.257 56 G HA3 -0.240 3.722 3.960 0.004 0.000 0.257 56 G C 0.286 175.299 174.900 0.188 0.000 0.983 56 G CA 0.194 45.390 45.100 0.160 0.000 0.676 56 G HN 0.932 nan 8.290 nan 0.000 0.528 57 A N -1.236 121.722 122.820 0.230 0.000 2.304 57 A HA 0.779 5.102 4.320 0.004 0.000 0.271 57 A C 0.427 178.304 177.584 0.488 0.000 1.091 57 A CA 0.828 53.013 52.037 0.245 0.000 0.812 57 A CB 0.959 19.984 19.000 0.042 0.000 1.056 57 A HN 1.233 nan 8.150 nan 0.000 0.489 58 Y N 0.231 120.714 120.300 0.304 0.000 3.183 58 Y HA 0.246 4.798 4.550 0.004 0.000 0.200 58 Y C 0.037 176.223 175.900 0.478 0.000 0.912 58 Y CA 0.593 58.931 58.100 0.396 0.000 1.642 58 Y CB 0.224 38.842 38.460 0.263 0.000 1.447 58 Y HN 0.576 nan 8.280 nan 0.000 0.421 59 D N 1.505 122.007 120.400 0.170 0.000 2.359 59 D HA 0.174 4.816 4.640 0.004 0.000 0.230 59 D C 1.014 177.242 176.300 -0.121 0.000 1.118 59 D CA 0.153 54.099 54.000 -0.090 0.000 0.844 59 D CB 0.914 41.717 40.800 0.004 0.000 1.059 59 D HN 0.475 nan 8.370 nan 0.000 0.493 60 L N 3.289 124.363 121.223 -0.249 0.000 2.129 60 L HA -0.149 4.194 4.340 0.004 0.000 0.212 60 L C 2.021 178.772 176.870 -0.198 0.000 1.087 60 L CA 1.046 55.693 54.840 -0.321 0.000 0.757 60 L CB -0.147 41.651 42.059 -0.436 0.000 0.896 60 L HN 0.337 nan 8.230 nan 0.000 0.434 61 R N -0.688 119.704 120.500 -0.180 0.000 2.320 61 R HA 0.073 4.415 4.340 0.004 0.000 0.211 61 R C 0.363 176.621 176.300 -0.070 0.000 0.931 61 R CA -0.130 55.897 56.100 -0.122 0.000 1.071 61 R CB 0.073 30.296 30.300 -0.129 0.000 1.025 61 R HN 0.069 nan 8.270 nan 0.000 0.495 62 R N 0.223 120.695 120.500 -0.048 0.000 2.711 62 R HA 0.250 4.592 4.340 0.004 0.000 0.284 62 R C 0.597 176.900 176.300 0.005 0.000 0.968 62 R CA -0.554 55.547 56.100 0.002 0.000 0.924 62 R CB 0.944 31.276 30.300 0.053 0.000 1.162 62 R HN -0.145 nan 8.270 nan 0.000 0.465 63 R N 1.474 121.980 120.500 0.011 0.000 2.092 63 R HA -0.014 4.329 4.340 0.004 0.000 0.231 63 R C -0.411 175.900 176.300 0.019 0.000 1.119 63 R CA 1.181 57.284 56.100 0.006 0.000 0.970 63 R CB -0.158 30.144 30.300 0.002 0.000 0.864 63 R HN 0.758 nan 8.270 nan 0.000 0.440 64 E N -0.133 120.090 120.200 0.039 0.000 2.199 64 E HA -0.278 4.074 4.350 0.004 0.000 0.208 64 E C 0.399 177.020 176.600 0.035 0.000 1.310 64 E CA 0.161 56.593 56.400 0.054 0.000 0.709 64 E CB -0.718 29.034 29.700 0.087 0.000 1.127 64 E HN 0.324 nan 8.360 nan 0.000 0.354 65 R N 0.341 120.853 120.500 0.020 0.000 2.152 65 R HA -0.155 4.188 4.340 0.004 0.000 0.232 65 R C 1.841 178.147 176.300 0.009 0.000 1.117 65 R CA 1.379 57.484 56.100 0.008 0.000 0.981 65 R CB -0.006 30.294 30.300 0.000 0.000 0.870 65 R HN 0.206 nan 8.270 nan 0.000 0.451 66 Q N -1.185 118.625 119.800 0.016 0.000 2.425 66 Q HA 0.162 4.505 4.340 0.004 0.000 0.204 66 Q C 1.220 177.233 176.000 0.023 0.000 0.933 66 Q CA 0.641 56.452 55.803 0.015 0.000 0.939 66 Q CB 0.863 29.608 28.738 0.012 0.000 1.044 66 Q HN 0.090 nan 8.270 nan 0.000 0.513 67 S N -0.823 114.898 115.700 0.035 0.000 2.545 67 S HA 0.227 4.700 4.470 0.004 0.000 0.232 67 S C 0.470 175.106 174.600 0.060 0.000 1.070 67 S CA -0.166 58.063 58.200 0.049 0.000 0.923 67 S CB 0.540 63.779 63.200 0.066 0.000 0.806 67 S HN 0.165 nan 8.310 nan 0.000 0.506 68 R N 1.584 122.115 120.500 0.052 0.000 2.582 68 R HA 0.425 4.767 4.340 0.004 0.000 0.271 68 R C -0.501 175.813 176.300 0.024 0.000 1.078 68 R CA 0.211 56.342 56.100 0.051 0.000 1.127 68 R CB 0.439 30.757 30.300 0.030 0.000 1.038 68 R HN 0.300 nan 8.270 nan 0.000 0.500 69 Q N 0.558 120.384 119.800 0.044 0.000 2.304 69 Q HA 0.310 4.653 4.340 0.004 0.000 0.270 69 Q C -1.228 174.681 176.000 -0.151 0.000 1.035 69 Q CA -0.537 55.229 55.803 -0.061 0.000 0.781 69 Q CB 2.894 31.675 28.738 0.071 0.000 1.261 69 Q HN 0.481 nan 8.270 nan 0.000 0.444 70 T N 2.291 116.582 114.554 -0.438 0.000 2.855 70 T HA 0.735 5.087 4.350 0.004 0.000 0.281 70 T C -0.988 173.292 174.700 -0.700 0.000 1.007 70 T CA -0.392 61.503 62.100 -0.342 0.000 1.009 70 T CB 0.532 69.308 68.868 -0.153 0.000 0.983 70 T HN 0.277 nan 8.240 nan 0.000 0.455 71 F N 0.761 120.713 119.950 0.004 0.000 2.588 71 F HA 0.573 5.101 4.527 0.002 0.000 0.310 71 F C 0.648 176.450 175.800 0.004 0.000 1.082 71 F CA -1.136 56.864 58.000 -0.001 0.000 0.929 71 F CB 1.738 40.734 39.000 -0.006 0.000 1.254 71 F HN 0.585 nan 8.300 nan 0.000 0.455 72 S N 0.960 116.760 115.700 0.167 0.000 2.693 72 S HA 0.778 5.251 4.470 0.004 0.000 0.276 72 S C -0.613 174.050 174.600 0.104 0.000 1.192 72 S CA -0.728 57.538 58.200 0.110 0.000 0.994 72 S CB 1.248 64.485 63.200 0.062 0.000 1.012 72 S HN 0.488 nan 8.310 nan 0.000 0.550 73 I N 2.294 122.902 120.570 0.064 0.000 2.328 73 I HA 0.213 4.385 4.170 0.004 0.000 0.287 73 I C 1.207 177.319 176.117 -0.007 0.000 1.012 73 I CA -0.389 60.922 61.300 0.018 0.000 1.195 73 I CB 1.635 39.641 38.000 0.011 0.000 1.350 73 I HN 0.936 nan 8.210 nan 0.000 0.464 74 S N 3.653 119.333 115.700 -0.034 0.000 2.470 74 S HA 0.080 4.552 4.470 0.004 0.000 0.225 74 S C 0.613 175.191 174.600 -0.035 0.000 1.006 74 S CA 0.487 58.667 58.200 -0.034 0.000 0.934 74 S CB 0.110 63.279 63.200 -0.051 0.000 0.778 74 S HN 0.733 nan 8.310 nan 0.000 0.517 75 S N -0.271 115.401 115.700 -0.047 0.000 2.565 75 S HA 0.625 5.097 4.470 0.004 0.000 0.274 75 S C -1.315 173.265 174.600 -0.033 0.000 1.144 75 S CA -1.034 57.150 58.200 -0.026 0.000 0.849 75 S CB 0.891 64.091 63.200 -0.000 0.000 1.103 75 S HN 0.286 nan 8.310 nan 0.000 0.455 76 M N 2.169 121.748 119.600 -0.035 0.000 2.464 76 M HA 0.603 5.085 4.480 0.004 0.000 0.308 76 M C -1.039 175.277 176.300 0.027 0.000 1.127 76 M CA -0.551 54.715 55.300 -0.057 0.000 0.913 76 M CB 2.554 35.047 32.600 -0.178 0.000 1.689 76 M HN 0.751 nan 8.290 nan 0.000 0.445 77 S N 1.601 117.354 115.700 0.088 0.000 2.538 77 S HA 0.659 5.132 4.470 0.004 0.000 0.288 77 S C -1.203 173.604 174.600 0.344 0.000 1.108 77 S CA -0.861 57.468 58.200 0.214 0.000 0.971 77 S CB 2.038 65.346 63.200 0.180 0.000 1.041 77 S HN 0.693 nan 8.310 nan 0.000 0.483 78 E N 0.810 121.200 120.200 0.316 0.000 2.416 78 E HA 0.607 4.960 4.350 0.004 0.000 0.273 78 E C -1.138 175.385 176.600 -0.128 0.000 0.935 78 E CA -1.025 55.412 56.400 0.061 0.000 0.784 78 E CB 0.691 30.391 29.700 -0.000 0.000 1.301 78 E HN 0.278 nan 8.360 nan 0.000 0.454 79 N N 0.493 118.844 118.700 -0.582 0.000 2.841 79 N HA 0.324 5.067 4.740 0.004 0.000 0.257 79 N C -0.243 175.117 175.510 -0.250 0.000 1.396 79 N CA 0.247 52.899 53.050 -0.664 0.000 0.823 79 N CB 0.600 38.149 38.487 -1.564 0.000 1.162 79 N HN 1.006 nan 8.380 nan 0.000 0.503 80 G N 2.074 110.820 108.800 -0.090 0.000 2.272 80 G HA2 -0.326 3.636 3.960 0.004 0.000 0.280 80 G HA3 -0.326 3.636 3.960 0.004 0.000 0.280 80 G C -0.204 174.718 174.900 0.036 0.000 1.067 80 G CA 0.153 45.243 45.100 -0.016 0.000 0.902 80 G HN 0.607 nan 8.290 nan 0.000 0.500 81 Y N 1.121 121.373 120.300 -0.080 0.000 2.620 81 Y HA 0.430 4.983 4.550 0.004 0.000 0.330 81 Y C 0.172 176.055 175.900 -0.029 0.000 1.186 81 Y CA -0.534 57.532 58.100 -0.056 0.000 1.467 81 Y CB 1.057 39.489 38.460 -0.047 0.000 1.262 81 Y HN 0.217 nan 8.280 nan 0.000 0.550 82 D N 8.818 128.885 120.400 -0.554 0.000 2.454 82 D HA 0.299 4.941 4.640 0.004 0.000 0.247 82 D C -2.197 173.638 176.300 -0.775 0.000 1.129 82 D CA -2.473 51.203 54.000 -0.540 0.000 0.877 82 D CB 1.667 42.326 40.800 -0.235 0.000 1.082 82 D HN 0.307 nan 8.370 nan 0.000 0.537 83 P HA -0.140 nan 4.420 nan 0.000 0.221 83 P C 1.316 178.440 177.300 -0.294 0.000 1.150 83 P CA 0.582 63.326 63.100 -0.593 0.000 0.800 83 P CB 0.510 32.011 31.700 -0.331 0.000 0.787 84 Q N -0.056 119.593 119.800 -0.250 0.000 2.124 84 Q HA -0.162 4.180 4.340 0.004 0.000 0.202 84 Q C 1.765 177.653 176.000 -0.187 0.000 0.977 84 Q CA 1.502 57.196 55.803 -0.182 0.000 0.850 84 Q CB -0.137 28.517 28.738 -0.141 0.000 0.901 84 Q HN 0.265 nan 8.270 nan 0.000 0.429 85 Q N -0.094 119.593 119.800 -0.188 0.000 2.319 85 Q HA 0.080 4.422 4.340 0.004 0.000 0.202 85 Q C -0.338 175.561 176.000 -0.169 0.000 0.896 85 Q CA 0.014 55.724 55.803 -0.156 0.000 0.942 85 Q CB 0.225 28.903 28.738 -0.101 0.000 1.083 85 Q HN 0.484 nan 8.270 nan 0.000 0.510 86 N N 0.307 118.893 118.700 -0.191 0.000 2.740 86 N HA -0.191 4.551 4.740 0.004 0.000 0.248 86 N C -1.060 174.500 175.510 0.083 0.000 1.062 86 N CA 0.149 53.150 53.050 -0.083 0.000 0.704 86 N CB -1.086 37.173 38.487 -0.379 0.000 0.968 86 N HN 0.184 nan 8.380 nan 0.000 0.547 87 L N 0.189 121.438 121.223 0.043 0.000 2.325 87 L HA 0.403 4.745 4.340 0.004 0.000 0.278 87 L C 0.368 177.360 176.870 0.204 0.000 1.023 87 L CA -0.809 54.103 54.840 0.121 0.000 0.811 87 L CB 1.335 43.424 42.059 0.051 0.000 1.249 87 L HN 0.219 nan 8.230 nan 0.000 0.431 88 N N 1.203 120.043 118.700 0.232 0.000 2.738 88 N HA -0.199 4.544 4.740 0.004 0.000 0.249 88 N C -0.461 175.077 175.510 0.045 0.000 1.047 88 N CA 0.658 53.798 53.050 0.150 0.000 0.707 88 N CB -1.334 37.263 38.487 0.182 0.000 0.937 88 N HN 0.590 nan 8.380 nan 0.000 0.545 89 D N 0.780 121.220 120.400 0.067 0.000 2.508 89 D HA 0.392 5.034 4.640 0.004 0.000 0.224 89 D C -0.537 175.639 176.300 -0.208 0.000 1.171 89 D CA -0.146 53.829 54.000 -0.042 0.000 1.006 89 D CB -0.128 40.746 40.800 0.124 0.000 1.073 89 D HN 0.351 nan 8.370 nan 0.000 0.513 90 L N 3.455 124.486 121.223 -0.319 0.000 2.543 90 L HA 0.580 4.922 4.340 0.004 0.000 0.265 90 L C -1.903 174.856 176.870 -0.185 0.000 0.945 90 L CA -0.562 54.105 54.840 -0.288 0.000 0.869 90 L CB 1.833 43.564 42.059 -0.547 0.000 1.294 90 L HN 0.191 nan 8.230 nan 0.000 0.405 91 M N 5.072 124.645 119.600 -0.044 0.000 2.386 91 M HA 0.651 5.133 4.480 0.004 0.000 0.293 91 M C -2.144 174.212 176.300 0.093 0.000 1.120 91 M CA -0.218 55.098 55.300 0.027 0.000 0.909 91 M CB 2.125 34.715 32.600 -0.016 0.000 1.661 91 M HN 0.491 nan 8.290 nan 0.000 0.452 92 L N 5.736 127.042 121.223 0.139 0.000 2.307 92 L HA 0.586 4.928 4.340 0.004 0.000 0.284 92 L C -1.264 175.671 176.870 0.109 0.000 1.023 92 L CA -0.771 54.146 54.840 0.128 0.000 0.810 92 L CB 1.395 43.492 42.059 0.064 0.000 1.231 92 L HN 0.671 nan 8.230 nan 0.000 0.423 93 L N 3.662 124.950 121.223 0.108 0.000 2.280 93 L HA 0.407 4.750 4.340 0.004 0.000 0.287 93 L C -0.038 176.831 176.870 -0.001 0.000 1.023 93 L CA -0.348 54.503 54.840 0.018 0.000 0.819 93 L CB 1.630 43.681 42.059 -0.014 0.000 1.212 93 L HN 0.629 nan 8.230 nan 0.000 0.420 94 Q N 3.786 123.524 119.800 -0.104 0.000 2.295 94 Q HA 0.420 4.762 4.340 0.004 0.000 0.259 94 Q C -0.803 175.002 176.000 -0.326 0.000 0.976 94 Q CA -0.489 55.014 55.803 -0.500 0.000 0.923 94 Q CB 1.004 29.472 28.738 -0.449 0.000 1.185 94 Q HN 0.570 nan 8.270 nan 0.000 0.410 95 L N 2.965 123.957 121.223 -0.386 0.000 2.466 95 L HA 0.094 4.436 4.340 0.004 0.000 0.257 95 L C 1.180 177.990 176.870 -0.100 0.000 1.189 95 L CA -0.199 54.516 54.840 -0.208 0.000 0.813 95 L CB 0.433 42.233 42.059 -0.431 0.000 1.118 95 L HN 0.841 nan 8.230 nan 0.000 0.471 96 D N -0.507 119.937 120.400 0.073 0.000 2.310 96 D HA -0.092 4.551 4.640 0.004 0.000 0.212 96 D C 0.483 176.824 176.300 0.068 0.000 0.965 96 D CA 0.655 54.694 54.000 0.065 0.000 0.879 96 D CB 0.204 41.059 40.800 0.091 0.000 0.921 96 D HN 0.564 nan 8.370 nan 0.000 0.510 97 R N -1.385 119.192 120.500 0.129 0.000 2.747 97 R HA 0.329 4.672 4.340 0.004 0.000 0.272 97 R C -1.300 175.062 176.300 0.104 0.000 1.032 97 R CA -0.986 55.180 56.100 0.110 0.000 0.896 97 R CB 0.764 31.148 30.300 0.138 0.000 1.253 97 R HN -0.116 nan 8.270 nan 0.000 0.461 98 E N 0.628 120.875 120.200 0.078 0.000 2.360 98 E HA 0.278 4.631 4.350 0.004 0.000 0.269 98 E C -0.236 176.453 176.600 0.147 0.000 1.022 98 E CA -0.093 56.339 56.400 0.053 0.000 0.887 98 E CB 1.210 30.933 29.700 0.038 0.000 0.990 98 E HN 0.540 nan 8.360 nan 0.000 0.426 99 A N 4.071 126.930 122.820 0.065 0.000 2.407 99 A HA 0.106 4.428 4.320 0.004 0.000 0.248 99 A C 0.083 177.747 177.584 0.135 0.000 1.082 99 A CA -0.506 51.648 52.037 0.195 0.000 0.785 99 A CB 0.306 19.311 19.000 0.008 0.000 1.020 99 A HN 0.551 nan 8.150 nan 0.000 0.489 100 N N 0.598 119.395 118.700 0.162 0.000 2.514 100 N HA 0.360 5.102 4.740 0.004 0.000 0.277 100 N C -0.697 174.860 175.510 0.078 0.000 1.126 100 N CA -0.056 53.049 53.050 0.092 0.000 0.978 100 N CB 0.883 39.417 38.487 0.078 0.000 1.106 100 N HN 0.540 nan 8.380 nan 0.000 0.461 101 L N 1.870 123.123 121.223 0.050 0.000 2.278 101 L HA 0.355 4.698 4.340 0.004 0.000 0.287 101 L C 1.006 177.900 176.870 0.040 0.000 1.072 101 L CA -0.331 54.535 54.840 0.044 0.000 0.819 101 L CB 0.435 42.510 42.059 0.027 0.000 1.176 101 L HN 0.609 nan 8.230 nan 0.000 0.435 102 T N -2.273 112.308 114.554 0.044 0.000 2.831 102 T HA 0.225 4.577 4.350 0.004 0.000 0.287 102 T C 0.968 175.684 174.700 0.027 0.000 1.070 102 T CA -0.057 62.063 62.100 0.034 0.000 1.010 102 T CB 1.488 70.379 68.868 0.039 0.000 1.264 102 T HN 0.460 nan 8.240 nan 0.000 0.532 103 S N 0.194 115.902 115.700 0.014 0.000 2.474 103 S HA -0.069 4.403 4.470 0.004 0.000 0.235 103 S C 1.747 176.347 174.600 0.001 0.000 0.997 103 S CA 1.099 59.299 58.200 0.001 0.000 0.949 103 S CB -0.904 62.290 63.200 -0.011 0.000 0.766 103 S HN 1.047 nan 8.310 nan 0.000 0.517 104 S N -0.399 115.312 115.700 0.020 0.000 2.539 104 S HA 0.438 4.911 4.470 0.004 0.000 0.221 104 S C 0.085 174.718 174.600 0.055 0.000 0.987 104 S CA -0.432 57.785 58.200 0.030 0.000 0.929 104 S CB 0.307 63.534 63.200 0.046 0.000 0.832 104 S HN 0.261 nan 8.310 nan 0.000 0.492 105 V N 2.760 122.712 119.914 0.064 0.000 2.488 105 V HA 0.646 4.768 4.120 0.004 0.000 0.293 105 V C -0.299 175.848 176.094 0.087 0.000 1.027 105 V CA -0.143 62.212 62.300 0.092 0.000 0.862 105 V CB 1.432 33.325 31.823 0.116 0.000 1.008 105 V HN 0.608 nan 8.190 nan 0.000 0.428 106 T N 2.278 116.901 114.554 0.114 0.000 2.865 106 T HA 0.783 5.135 4.350 0.004 0.000 0.294 106 T C -0.655 174.151 174.700 0.175 0.000 1.119 106 T CA -0.756 61.419 62.100 0.126 0.000 1.007 106 T CB 1.968 70.921 68.868 0.140 0.000 1.225 106 T HN 0.258 nan 8.240 nan 0.000 0.515 107 I N 1.552 122.199 120.570 0.128 0.000 2.385 107 I HA 0.384 4.556 4.170 0.004 0.000 0.294 107 I C -0.569 175.601 176.117 0.089 0.000 0.988 107 I CA -1.052 60.312 61.300 0.107 0.000 1.265 107 I CB 1.500 39.528 38.000 0.046 0.000 1.388 107 I HN 0.482 nan 8.210 nan 0.000 0.480 108 L N 10.026 131.267 121.223 0.029 0.000 2.265 108 L HA 0.537 4.879 4.340 0.004 0.000 0.288 108 L C -2.288 174.506 176.870 -0.126 0.000 1.058 108 L CA -1.697 53.034 54.840 -0.181 0.000 0.809 108 L CB 0.413 42.195 42.059 -0.461 0.000 1.179 108 L HN 0.293 nan 8.230 nan 0.000 0.429 109 P HA 0.252 nan 4.420 nan 0.000 0.274 109 P C -1.047 176.180 177.300 -0.122 0.000 1.237 109 P CA -0.295 62.752 63.100 -0.089 0.000 0.793 109 P CB 0.926 32.585 31.700 -0.070 0.000 0.977 110 L N 2.242 123.405 121.223 -0.099 0.000 2.334 110 L HA 0.515 4.858 4.340 0.004 0.000 0.272 110 L C -1.936 174.846 176.870 -0.146 0.000 1.020 110 L CA -2.400 52.366 54.840 -0.123 0.000 0.812 110 L CB 1.430 43.449 42.059 -0.066 0.000 1.264 110 L HN 0.261 nan 8.230 nan 0.000 0.439 111 P HA 0.168 nan 4.420 nan 0.000 0.272 111 P C -0.716 176.541 177.300 -0.073 0.000 1.230 111 P CA -0.354 62.628 63.100 -0.197 0.000 0.788 111 P CB 0.745 32.233 31.700 -0.353 0.000 0.949 112 L N 0.712 121.916 121.223 -0.031 0.000 2.464 112 L HA 0.137 4.480 4.340 0.004 0.000 0.264 112 L C 1.235 178.111 176.870 0.010 0.000 1.199 112 L CA -0.486 54.351 54.840 -0.006 0.000 0.818 112 L CB -0.113 41.947 42.059 0.002 0.000 1.102 112 L HN 0.420 nan 8.230 nan 0.000 0.473 113 Q N 2.417 122.225 119.800 0.012 0.000 2.304 113 Q HA -0.125 4.218 4.340 0.004 0.000 0.315 113 Q C 0.203 176.211 176.000 0.014 0.000 1.075 113 Q CA 0.714 56.526 55.803 0.015 0.000 0.988 113 Q CB 0.066 28.810 28.738 0.010 0.000 1.146 113 Q HN 0.570 nan 8.270 nan 0.000 0.383 114 N N 0.372 119.080 118.700 0.014 0.000 2.828 114 N HA -0.218 4.525 4.740 0.004 0.000 0.248 114 N C -0.951 174.580 175.510 0.036 0.000 1.044 114 N CA 1.099 54.158 53.050 0.015 0.000 0.851 114 N CB -1.987 36.501 38.487 0.002 0.000 1.136 114 N HN 0.725 nan 8.380 nan 0.000 0.572 115 A N 0.382 123.237 122.820 0.058 0.000 2.483 115 A HA 0.482 4.805 4.320 0.004 0.000 0.238 115 A C 1.050 178.701 177.584 0.111 0.000 1.070 115 A CA 0.923 53.014 52.037 0.091 0.000 0.770 115 A CB 0.279 19.361 19.000 0.137 0.000 1.008 115 A HN 0.432 nan 8.150 nan 0.000 0.497 116 T N -1.535 113.061 114.554 0.070 0.000 2.932 116 T HA 0.612 4.964 4.350 0.004 0.000 0.289 116 T C -0.673 173.976 174.700 -0.085 0.000 1.039 116 T CA -0.703 61.402 62.100 0.009 0.000 1.024 116 T CB 1.555 70.419 68.868 -0.008 0.000 1.090 116 T HN 1.371 nan 8.240 nan 0.000 0.496 117 V N 2.375 122.189 119.914 -0.166 0.000 2.447 117 V HA 0.417 4.540 4.120 0.004 0.000 0.292 117 V C -0.037 175.969 176.094 -0.147 0.000 1.021 117 V CA -0.771 61.372 62.300 -0.261 0.000 0.850 117 V CB 1.006 32.523 31.823 -0.509 0.000 1.005 117 V HN 1.127 nan 8.190 nan 0.000 0.426 118 E N 6.225 126.361 120.200 -0.107 0.000 2.390 118 E HA 0.584 4.937 4.350 0.004 0.000 0.261 118 E C 0.260 176.817 176.600 -0.072 0.000 1.076 118 E CA -0.164 56.193 56.400 -0.072 0.000 0.905 118 E CB 1.593 31.262 29.700 -0.051 0.000 0.984 118 E HN 0.945 nan 8.360 nan 0.000 0.427 119 A N 2.201 124.988 122.820 -0.055 0.000 2.565 119 A HA 0.349 4.672 4.320 0.004 0.000 0.237 119 A C 1.283 178.840 177.584 -0.046 0.000 1.053 119 A CA 0.719 52.726 52.037 -0.051 0.000 0.755 119 A CB -0.780 18.197 19.000 -0.038 0.000 0.980 119 A HN 1.309 nan 8.150 nan 0.000 0.506 120 G N 1.663 110.436 108.800 -0.046 0.000 2.213 120 G HA2 -0.196 3.767 3.960 0.004 0.000 0.236 120 G HA3 -0.196 3.767 3.960 0.004 0.000 0.236 120 G C 0.476 175.350 174.900 -0.043 0.000 0.991 120 G CA 0.354 45.431 45.100 -0.038 0.000 0.629 120 G HN 1.237 nan 8.290 nan 0.000 0.517 121 T N 2.481 116.999 114.554 -0.060 0.000 2.870 121 T HA 0.450 4.802 4.350 0.004 0.000 0.300 121 T C 0.767 175.431 174.700 -0.060 0.000 0.989 121 T CA 0.021 62.081 62.100 -0.067 0.000 1.139 121 T CB 0.728 69.532 68.868 -0.106 0.000 0.920 121 T HN 0.390 nan 8.240 nan 0.000 0.537 122 R N 1.783 122.259 120.500 -0.040 0.000 2.340 122 R HA 0.505 4.847 4.340 0.004 0.000 0.300 122 R C -0.535 175.750 176.300 -0.025 0.000 1.069 122 R CA -0.455 55.631 56.100 -0.024 0.000 0.984 122 R CB 0.431 30.728 30.300 -0.004 0.000 1.003 122 R HN 0.626 nan 8.270 nan 0.000 0.459 123 c N 0.966 119.550 118.600 -0.026 0.000 3.259 123 c HA 0.486 5.058 4.570 0.004 0.000 0.328 123 c C -0.665 173.435 174.090 0.018 0.000 1.425 123 c CA -0.865 55.448 56.329 -0.027 0.000 1.465 123 c CB 2.326 44.774 42.510 -0.103 0.000 1.890 123 c HN 0.702 nan 8.230 nan 0.000 0.450 124 Q N 0.017 119.838 119.800 0.035 0.000 2.423 124 Q HA 0.772 5.114 4.340 0.004 0.000 0.278 124 Q C -1.667 174.343 176.000 0.018 0.000 1.097 124 Q CA -0.518 55.340 55.803 0.091 0.000 0.809 124 Q CB 2.772 31.648 28.738 0.230 0.000 1.391 124 Q HN 0.523 nan 8.270 nan 0.000 0.428 125 V N 0.449 120.378 119.914 0.026 0.000 2.709 125 V HA 0.913 5.036 4.120 0.004 0.000 0.308 125 V C -1.671 174.372 176.094 -0.084 0.000 1.062 125 V CA -0.283 62.017 62.300 0.001 0.000 0.901 125 V CB 1.681 33.577 31.823 0.123 0.000 1.003 125 V HN 0.887 nan 8.190 nan 0.000 0.425 126 A N 4.113 126.792 122.820 -0.234 0.000 2.413 126 A HA 1.086 5.408 4.320 0.004 0.000 0.307 126 A C -0.045 177.375 177.584 -0.272 0.000 1.087 126 A CA -0.027 51.760 52.037 -0.416 0.000 0.750 126 A CB 2.013 20.301 19.000 -1.187 0.000 1.296 126 A HN 2.100 nan 8.150 nan 0.000 0.423 127 G N -1.032 107.580 108.800 -0.312 0.000 2.322 127 G HA2 0.395 4.358 3.960 0.004 0.000 0.295 127 G HA3 0.395 4.358 3.960 0.004 0.000 0.295 127 G C -0.766 173.962 174.900 -0.286 0.000 1.369 127 G CA -0.530 44.431 45.100 -0.232 0.000 0.821 127 G HN 0.712 nan 8.290 nan 0.000 0.536 128 W N 1.036 122.268 121.300 -0.114 0.000 3.239 128 W HA 0.350 5.012 4.660 0.004 0.000 0.368 128 W C 1.193 177.610 176.519 -0.170 0.000 1.154 128 W CA -0.034 57.170 57.345 -0.236 0.000 1.860 128 W CB 0.707 29.838 29.460 -0.547 0.000 1.094 128 W HN 0.786 nan 8.180 nan 0.000 0.643 129 G N 1.470 110.340 108.800 0.116 0.000 2.684 129 G HA2 0.184 4.146 3.960 0.004 0.000 0.255 129 G HA3 0.184 4.146 3.960 0.004 0.000 0.255 129 G C 0.520 175.460 174.900 0.067 0.000 1.219 129 G CA -0.228 44.939 45.100 0.111 0.000 0.901 129 G HN 0.032 nan 8.290 nan 0.000 0.548 130 S N -0.907 114.832 115.700 0.064 0.000 2.626 130 S HA 0.177 4.650 4.470 0.004 0.000 0.257 130 S C 0.799 175.418 174.600 0.031 0.000 1.288 130 S CA -0.085 58.141 58.200 0.044 0.000 0.980 130 S CB 1.109 64.335 63.200 0.044 0.000 0.975 130 S HN 0.461 nan 8.310 nan 0.000 0.577 131 Q N -0.133 119.681 119.800 0.024 0.000 2.352 131 Q HA 0.304 4.646 4.340 0.004 0.000 0.212 131 Q C 0.258 176.268 176.000 0.016 0.000 0.888 131 Q CA 0.381 56.193 55.803 0.016 0.000 0.934 131 Q CB 0.251 28.996 28.738 0.011 0.000 1.093 131 Q HN 0.784 nan 8.270 nan 0.000 0.523 132 R N -2.305 118.207 120.500 0.020 0.000 2.680 132 R HA 0.584 4.927 4.340 0.004 0.000 0.269 132 R C -0.893 175.422 176.300 0.024 0.000 1.026 132 R CA -0.652 55.460 56.100 0.020 0.000 0.889 132 R CB 0.833 31.142 30.300 0.017 0.000 1.241 132 R HN -0.104 nan 8.270 nan 0.000 0.463 133 S N 0.382 116.096 115.700 0.024 0.000 2.525 133 S HA 0.341 4.813 4.470 0.004 0.000 0.285 133 S C 1.293 175.907 174.600 0.022 0.000 1.283 133 S CA 1.446 59.662 58.200 0.026 0.000 1.072 133 S CB -0.034 63.181 63.200 0.025 0.000 0.867 133 S HN 1.282 nan 8.310 nan 0.000 0.492 134 G N 3.236 112.051 108.800 0.024 0.000 2.179 134 G HA2 -0.176 3.786 3.960 0.004 0.000 0.260 134 G HA3 -0.176 3.786 3.960 0.004 0.000 0.260 134 G C 0.519 175.432 174.900 0.020 0.000 0.977 134 G CA 0.156 45.268 45.100 0.020 0.000 0.641 134 G HN 1.256 nan 8.290 nan 0.000 0.533 135 G N -0.725 108.089 108.800 0.023 0.000 2.522 135 G HA2 0.611 4.573 3.960 0.004 0.000 0.304 135 G HA3 0.611 4.573 3.960 0.004 0.000 0.304 135 G C 0.280 175.195 174.900 0.025 0.000 1.210 135 G CA -0.728 44.385 45.100 0.021 0.000 0.960 135 G HN 0.529 nan 8.290 nan 0.000 0.497 136 R N -0.786 119.726 120.500 0.021 0.000 2.643 136 R HA 0.180 4.522 4.340 0.004 0.000 0.270 136 R C 0.409 176.725 176.300 0.027 0.000 1.061 136 R CA -0.288 55.824 56.100 0.020 0.000 1.107 136 R CB 0.456 30.762 30.300 0.010 0.000 0.999 136 R HN 0.313 nan 8.270 nan 0.000 0.460 137 L N 0.591 121.832 121.223 0.030 0.000 2.479 137 L HA 0.018 4.361 4.340 0.004 0.000 0.270 137 L C 0.884 177.762 176.870 0.014 0.000 1.236 137 L CA 0.227 55.087 54.840 0.033 0.000 0.823 137 L CB 0.480 42.554 42.059 0.026 0.000 1.098 137 L HN 0.559 nan 8.230 nan 0.000 0.500 138 S N 0.045 115.764 115.700 0.031 0.000 2.480 138 S HA 0.223 4.695 4.470 0.004 0.000 0.286 138 S C 1.062 175.678 174.600 0.026 0.000 1.180 138 S CA -0.867 57.352 58.200 0.031 0.000 1.075 138 S CB 0.958 64.191 63.200 0.055 0.000 0.996 138 S HN 0.677 nan 8.310 nan 0.000 0.487 139 R N 3.195 123.617 120.500 -0.129 0.000 2.148 139 R HA 0.033 4.376 4.340 0.004 0.000 0.227 139 R C -0.415 175.711 176.300 -0.290 0.000 1.103 139 R CA 0.840 56.759 56.100 -0.302 0.000 0.983 139 R CB -0.358 29.620 30.300 -0.537 0.000 0.874 139 R HN 0.472 nan 8.270 nan 0.000 0.451 140 F N 1.999 121.966 119.950 0.029 0.000 2.399 140 F HA 0.471 5.000 4.527 0.004 0.000 0.328 140 F C -2.053 173.610 175.800 -0.230 0.000 1.084 140 F CA -3.530 54.373 58.000 -0.162 0.000 1.053 140 F CB 0.773 39.625 39.000 -0.247 0.000 1.209 140 F HN -0.139 nan 8.300 nan 0.000 0.502 141 P HA 0.280 nan 4.420 nan 0.000 0.271 141 P C -0.908 176.284 177.300 -0.181 0.000 1.218 141 P CA -0.323 62.336 63.100 -0.736 0.000 0.780 141 P CB 0.713 31.910 31.700 -0.839 0.000 0.901 142 R N 1.663 122.060 120.500 -0.171 0.000 2.854 142 R HA 0.781 5.123 4.340 0.004 0.000 0.271 142 R C -0.665 175.663 176.300 0.047 0.000 0.994 142 R CA -0.697 55.409 56.100 0.009 0.000 0.945 142 R CB 1.534 31.813 30.300 -0.036 0.000 1.194 142 R HN 0.528 nan 8.270 nan 0.000 0.476 143 F N -1.660 118.245 119.950 -0.075 0.000 2.613 143 F HA 0.775 5.305 4.527 0.004 0.000 0.310 143 F C -1.568 174.222 175.800 -0.016 0.000 1.085 143 F CA -1.231 56.712 58.000 -0.095 0.000 0.945 143 F CB 1.351 40.318 39.000 -0.056 0.000 1.298 143 F HN 0.250 nan 8.300 nan 0.000 0.455 144 V N 2.357 122.242 119.914 -0.049 0.000 2.888 144 V HA 0.488 4.611 4.120 0.004 0.000 0.309 144 V C -1.416 174.708 176.094 0.050 0.000 1.114 144 V CA -0.766 61.478 62.300 -0.094 0.000 0.940 144 V CB 2.169 33.952 31.823 -0.067 0.000 1.021 144 V HN 0.891 nan 8.190 nan 0.000 0.426 145 N N 3.390 122.111 118.700 0.035 0.000 2.497 145 N HA 0.505 5.247 4.740 0.004 0.000 0.271 145 N C -0.420 175.105 175.510 0.025 0.000 1.142 145 N CA 0.147 53.234 53.050 0.061 0.000 0.965 145 N CB 1.570 40.088 38.487 0.051 0.000 1.077 145 N HN 0.770 nan 8.380 nan 0.000 0.462 146 V N -0.682 119.243 119.914 0.018 0.000 3.102 146 V HA 0.766 4.888 4.120 0.004 0.000 0.312 146 V C -0.166 175.917 176.094 -0.018 0.000 1.135 146 V CA -0.671 61.630 62.300 0.002 0.000 1.022 146 V CB 2.086 33.918 31.823 0.014 0.000 1.056 146 V HN 0.494 nan 8.190 nan 0.000 0.436 147 T N 1.554 116.094 114.554 -0.024 0.000 2.861 147 T HA 0.570 4.922 4.350 0.004 0.000 0.287 147 T C -0.420 174.249 174.700 -0.051 0.000 1.003 147 T CA -0.412 61.666 62.100 -0.037 0.000 0.977 147 T CB 1.620 70.472 68.868 -0.027 0.000 0.996 147 T HN 0.779 nan 8.240 nan 0.000 0.448 148 V N 4.350 124.223 119.914 -0.069 0.000 2.585 148 V HA 0.202 4.324 4.120 0.004 0.000 0.296 148 V C 1.412 177.466 176.094 -0.067 0.000 1.035 148 V CA -0.204 62.048 62.300 -0.080 0.000 1.084 148 V CB 0.509 32.273 31.823 -0.099 0.000 0.953 148 V HN 1.115 nan 8.190 nan 0.000 0.483 149 T N 4.651 119.160 114.554 -0.075 0.000 2.788 149 T HA 0.376 4.728 4.350 0.004 0.000 0.287 149 T C -2.452 172.214 174.700 -0.057 0.000 1.007 149 T CA -1.629 60.430 62.100 -0.069 0.000 1.005 149 T CB 0.978 69.788 68.868 -0.095 0.000 1.012 149 T HN 0.479 nan 8.240 nan 0.000 0.530 150 P HA 0.116 nan 4.420 nan 0.000 0.269 150 P C 1.023 178.305 177.300 -0.029 0.000 1.209 150 P CA -0.305 62.776 63.100 -0.030 0.000 0.776 150 P CB 0.398 32.086 31.700 -0.020 0.000 0.876 151 E N 2.600 122.788 120.200 -0.018 0.000 2.160 151 E HA -0.299 4.053 4.350 0.004 0.000 0.195 151 E C 0.994 177.597 176.600 0.006 0.000 0.991 151 E CA 1.436 57.831 56.400 -0.007 0.000 0.810 151 E CB -0.585 29.115 29.700 0.000 0.000 0.742 151 E HN 0.542 nan 8.360 nan 0.000 0.466 152 D N 0.972 121.376 120.400 0.007 0.000 2.350 152 D HA -0.190 4.453 4.640 0.004 0.000 0.216 152 D C 1.368 177.685 176.300 0.028 0.000 0.968 152 D CA 0.686 54.698 54.000 0.020 0.000 0.894 152 D CB -0.050 40.761 40.800 0.017 0.000 0.909 152 D HN 0.404 nan 8.370 nan 0.000 0.520 153 Q N -0.541 119.264 119.800 0.008 0.000 2.319 153 Q HA 0.171 4.513 4.340 0.004 0.000 0.202 153 Q C 0.519 176.516 176.000 -0.004 0.000 0.896 153 Q CA -0.272 55.535 55.803 0.007 0.000 0.942 153 Q CB 0.891 29.609 28.738 -0.033 0.000 1.083 153 Q HN 0.264 nan 8.270 nan 0.000 0.510 154 c N 0.101 118.706 118.600 0.009 0.000 3.459 154 c HA 0.697 5.269 4.570 0.004 0.000 0.358 154 c C -1.183 173.000 174.090 0.155 0.000 2.992 154 c CA -0.603 55.736 56.329 0.017 0.000 1.568 154 c CB 1.478 43.944 42.510 -0.072 0.000 3.388 154 c HN 0.475 nan 8.230 nan 0.000 0.515 155 R N 0.138 120.750 120.500 0.187 0.000 2.707 155 R HA 0.409 4.751 4.340 0.004 0.000 0.272 155 R C -2.734 173.653 176.300 0.145 0.000 1.011 155 R CA -1.032 55.174 56.100 0.177 0.000 0.893 155 R CB 0.692 31.140 30.300 0.246 0.000 1.233 155 R HN 0.261 nan 8.270 nan 0.000 0.464 156 P HA -0.184 nan 4.420 nan 0.000 0.217 156 P C 0.639 178.006 177.300 0.111 0.000 1.148 156 P CA 1.242 64.394 63.100 0.087 0.000 0.828 156 P CB -0.001 31.734 31.700 0.059 0.000 0.783 157 N N -0.969 117.820 118.700 0.148 0.000 2.512 157 N HA -0.045 4.697 4.740 0.004 0.000 0.183 157 N C 0.096 175.753 175.510 0.245 0.000 1.073 157 N CA 0.463 53.630 53.050 0.195 0.000 0.911 157 N CB 0.033 38.649 38.487 0.215 0.000 0.964 157 N HN 0.196 nan 8.380 nan 0.000 0.447 158 N N -0.129 118.708 118.700 0.227 0.000 2.381 158 N HA 0.269 5.011 4.740 0.004 0.000 0.294 158 N C -1.223 174.379 175.510 0.153 0.000 1.216 158 N CA -0.460 52.731 53.050 0.234 0.000 0.803 158 N CB 2.591 41.268 38.487 0.317 0.000 1.372 158 N HN -0.279 nan 8.380 nan 0.000 0.500 159 V N 1.150 121.154 119.914 0.149 0.000 2.417 159 V HA 0.368 4.491 4.120 0.004 0.000 0.291 159 V C -0.138 175.992 176.094 0.060 0.000 1.024 159 V CA -0.582 61.762 62.300 0.073 0.000 0.861 159 V CB 1.136 32.995 31.823 0.059 0.000 0.985 159 V HN 0.725 nan 8.190 nan 0.000 0.436 160 c N 3.758 122.310 118.600 -0.080 0.000 2.435 160 c HA 0.911 5.483 4.570 0.004 0.000 0.333 160 c C 0.609 174.638 174.090 -0.102 0.000 1.202 160 c CA -0.447 55.756 56.329 -0.210 0.000 1.830 160 c CB 1.422 43.628 42.510 -0.506 0.000 2.326 160 c HN 0.998 nan 8.230 nan 0.000 0.507 161 T N -0.124 114.404 114.554 -0.043 0.000 2.896 161 T HA 0.899 5.251 4.350 0.004 0.000 0.297 161 T C -0.391 174.298 174.700 -0.019 0.000 1.108 161 T CA -0.353 61.742 62.100 -0.008 0.000 1.004 161 T CB 2.002 70.904 68.868 0.058 0.000 1.159 161 T HN 1.124 nan 8.240 nan 0.000 0.499 162 G N -0.249 108.541 108.800 -0.017 0.000 2.766 162 G HA2 0.761 4.724 3.960 0.004 0.000 0.288 162 G HA3 0.761 4.724 3.960 0.004 0.000 0.288 162 G C -0.895 174.003 174.900 -0.003 0.000 1.408 162 G CA -0.342 44.752 45.100 -0.011 0.000 0.852 162 G HN 1.630 nan 8.290 nan 0.000 0.487 163 V N -1.911 118.002 119.914 -0.002 0.000 3.074 163 V HA 0.610 4.733 4.120 0.004 0.000 0.314 163 V C 0.654 176.745 176.094 -0.005 0.000 1.117 163 V CA -0.952 61.347 62.300 -0.003 0.000 1.014 163 V CB 1.718 33.540 31.823 -0.002 0.000 1.057 163 V HN 0.688 nan 8.190 nan 0.000 0.438 164 L N 0.938 122.158 121.223 -0.006 0.000 2.446 164 L HA 0.133 4.476 4.340 0.004 0.000 0.219 164 L C 1.525 178.392 176.870 -0.005 0.000 1.116 164 L CA 1.032 55.869 54.840 -0.006 0.000 0.844 164 L CB -0.134 41.922 42.059 -0.006 0.000 0.970 164 L HN 1.047 nan 8.230 nan 0.000 0.457 165 T N -3.943 110.606 114.554 -0.007 0.000 2.824 165 T HA 0.123 4.476 4.350 0.004 0.000 0.277 165 T C 1.214 175.912 174.700 -0.003 0.000 0.975 165 T CA -0.661 61.435 62.100 -0.007 0.000 0.966 165 T CB 1.569 70.430 68.868 -0.012 0.000 1.054 165 T HN -0.018 nan 8.240 nan 0.000 0.533 166 R N 0.098 120.596 120.500 -0.002 0.000 2.092 166 R HA 0.020 4.362 4.340 0.004 0.000 0.231 166 R C 0.074 176.376 176.300 0.004 0.000 1.119 166 R CA 0.962 57.063 56.100 0.002 0.000 0.970 166 R CB 0.098 30.400 30.300 0.002 0.000 0.864 166 R HN 0.513 nan 8.270 nan 0.000 0.440 167 R N -0.530 119.970 120.500 0.001 0.000 2.502 167 R HA 0.415 4.757 4.340 0.004 0.000 0.298 167 R C -0.834 175.464 176.300 -0.003 0.000 1.018 167 R CA -0.392 55.710 56.100 0.003 0.000 0.899 167 R CB 1.905 32.208 30.300 0.005 0.000 1.181 167 R HN 0.240 nan 8.270 nan 0.000 0.444 168 G N 0.193 108.994 108.800 0.001 0.000 2.766 168 G HA2 0.641 4.603 3.960 0.004 0.000 0.297 168 G HA3 0.641 4.603 3.960 0.004 0.000 0.297 168 G C -0.521 174.386 174.900 0.013 0.000 1.431 168 G CA 0.047 45.145 45.100 -0.003 0.000 1.042 168 G HN 0.768 nan 8.290 nan 0.000 0.542 169 G N 0.400 109.211 108.800 0.017 0.000 2.302 169 G HA2 0.445 4.408 3.960 0.004 0.000 0.264 169 G HA3 0.445 4.408 3.960 0.004 0.000 0.264 169 G C -0.151 174.771 174.900 0.037 0.000 1.335 169 G CA -0.232 44.894 45.100 0.044 0.000 0.982 169 G HN 1.706 nan 8.290 nan 0.000 0.473 170 I N -1.601 118.989 120.570 0.034 0.000 2.823 170 I HA 0.761 4.933 4.170 0.004 0.000 0.290 170 I C 0.527 176.654 176.117 0.016 0.000 1.091 170 I CA -0.716 60.596 61.300 0.019 0.000 1.365 170 I CB 1.230 39.208 38.000 -0.036 0.000 1.427 170 I HN 0.844 nan 8.210 nan 0.000 0.583 171 c N 3.020 121.638 118.600 0.030 0.000 3.275 171 c HA 0.377 4.949 4.570 0.004 0.000 0.373 171 c C -0.495 173.628 174.090 0.054 0.000 1.934 171 c CA -0.821 55.530 56.329 0.037 0.000 1.228 171 c CB 1.566 44.097 42.510 0.035 0.000 2.317 171 c HN 1.011 nan 8.230 nan 0.000 0.437 172 N N 0.603 119.339 118.700 0.059 0.000 2.411 172 N HA 0.371 5.113 4.740 0.004 0.000 0.261 172 N C 0.859 176.435 175.510 0.111 0.000 1.248 172 N CA 1.326 54.421 53.050 0.075 0.000 0.885 172 N CB 0.312 38.838 38.487 0.065 0.000 1.062 172 N HN 1.230 nan 8.380 nan 0.000 0.471 173 G N 1.748 110.630 108.800 0.137 0.000 2.213 173 G HA2 -0.250 3.712 3.960 0.004 0.000 0.236 173 G HA3 -0.250 3.712 3.960 0.004 0.000 0.236 173 G C 0.450 175.511 174.900 0.269 0.000 0.991 173 G CA -0.066 45.174 45.100 0.233 0.000 0.629 173 G HN 0.618 nan 8.290 nan 0.000 0.517 174 D N 1.285 121.783 120.400 0.164 0.000 2.350 174 D HA 0.214 4.857 4.640 0.004 0.000 0.213 174 D C 1.755 178.113 176.300 0.096 0.000 1.031 174 D CA 0.820 54.905 54.000 0.142 0.000 0.861 174 D CB -0.162 40.694 40.800 0.094 0.000 0.926 174 D HN 0.632 nan 8.370 nan 0.000 0.520 175 G N -0.229 108.609 108.800 0.064 0.000 2.321 175 G HA2 0.269 4.232 3.960 0.004 0.000 0.237 175 G HA3 0.269 4.232 3.960 0.004 0.000 0.237 175 G C 1.265 176.188 174.900 0.039 0.000 1.282 175 G CA 0.395 45.517 45.100 0.036 0.000 0.886 175 G HN 0.277 nan 8.290 nan 0.000 0.528 176 G N 0.849 109.682 108.800 0.054 0.000 2.253 176 G HA2 -0.279 3.683 3.960 0.004 0.000 0.251 176 G HA3 -0.279 3.683 3.960 0.004 0.000 0.251 176 G C 0.863 175.838 174.900 0.124 0.000 0.998 176 G CA 0.928 46.075 45.100 0.077 0.000 0.621 176 G HN 1.198 nan 8.290 nan 0.000 0.524 177 T N 3.947 118.590 114.554 0.149 0.000 2.918 177 T HA 0.506 4.858 4.350 0.004 0.000 0.302 177 T C -1.969 172.864 174.700 0.222 0.000 1.045 177 T CA -0.454 61.758 62.100 0.186 0.000 1.114 177 T CB 1.266 70.237 68.868 0.171 0.000 0.965 177 T HN 0.224 nan 8.240 nan 0.000 0.540 178 P HA 0.282 nan 4.420 nan 0.000 0.281 178 P C -1.055 176.292 177.300 0.078 0.000 1.249 178 P CA -0.750 62.432 63.100 0.138 0.000 0.810 178 P CB 0.761 32.503 31.700 0.070 0.000 1.008 179 L N 3.813 124.994 121.223 -0.070 0.000 2.264 179 L HA 0.319 4.661 4.340 0.004 0.000 0.289 179 L C -0.834 175.937 176.870 -0.164 0.000 1.044 179 L CA -0.390 54.245 54.840 -0.341 0.000 0.807 179 L CB 0.848 42.332 42.059 -0.958 0.000 1.192 179 L HN 0.053 nan 8.230 nan 0.000 0.425 180 V N 4.964 124.820 119.914 -0.096 0.000 2.370 180 V HA 0.456 4.579 4.120 0.004 0.000 0.283 180 V C -0.518 175.574 176.094 -0.004 0.000 1.023 180 V CA -0.416 61.859 62.300 -0.043 0.000 0.857 180 V CB 1.137 32.958 31.823 -0.003 0.000 0.985 180 V HN 0.912 nan 8.190 nan 0.000 0.443 181 c N 3.382 122.013 118.600 0.053 0.000 2.482 181 c HA 0.525 5.097 4.570 0.004 0.000 0.317 181 c C 0.562 174.711 174.090 0.098 0.000 1.197 181 c CA -0.897 55.460 56.329 0.047 0.000 1.432 181 c CB 0.773 43.259 42.510 -0.039 0.000 2.062 181 c HN 1.046 nan 8.230 nan 0.000 0.471 182 E N 1.150 121.378 120.200 0.046 0.000 2.440 182 E HA -0.228 4.125 4.350 0.004 0.000 0.246 182 E C 1.186 177.812 176.600 0.043 0.000 1.165 182 E CA 0.825 57.252 56.400 0.045 0.000 0.726 182 E CB -1.453 28.276 29.700 0.050 0.000 1.271 182 E HN 1.633 nan 8.360 nan 0.000 0.397 183 G N -0.806 108.010 108.800 0.027 0.000 2.184 183 G HA2 -0.329 3.634 3.960 0.004 0.000 0.264 183 G HA3 -0.329 3.634 3.960 0.004 0.000 0.264 183 G C 0.205 175.074 174.900 -0.053 0.000 0.975 183 G CA 0.686 45.783 45.100 -0.005 0.000 0.642 183 G HN 0.295 nan 8.290 nan 0.000 0.536 184 L N -0.241 120.955 121.223 -0.045 0.000 2.341 184 L HA 0.783 5.125 4.340 0.004 0.000 0.267 184 L C 0.767 177.532 176.870 -0.176 0.000 1.009 184 L CA -0.808 53.946 54.840 -0.143 0.000 0.819 184 L CB 2.130 44.054 42.059 -0.226 0.000 1.323 184 L HN 0.180 nan 8.230 nan 0.000 0.425 185 A N 0.471 123.150 122.820 -0.235 0.000 2.805 185 A HA 0.160 4.482 4.320 0.004 0.000 0.301 185 A C 0.583 178.058 177.584 -0.183 0.000 1.557 185 A CA -0.142 51.785 52.037 -0.183 0.000 1.254 185 A CB -0.728 18.179 19.000 -0.156 0.000 1.114 185 A HN 0.750 nan 8.150 nan 0.000 0.553 186 H N 1.655 120.682 119.070 -0.072 0.000 2.551 186 H HA 0.147 4.705 4.556 0.005 0.000 0.266 186 H C 1.078 176.393 175.328 -0.021 0.000 0.964 186 H CA 1.224 57.246 56.048 -0.042 0.000 1.180 186 H CB 0.841 30.561 29.762 -0.070 0.000 1.408 186 H HN 0.694 nan 8.280 nan 0.000 0.563 187 G N -0.197 108.632 108.800 0.047 0.000 2.690 187 G HA2 0.460 4.422 3.960 0.004 0.000 0.293 187 G HA3 0.460 4.422 3.960 0.004 0.000 0.293 187 G C -1.515 173.500 174.900 0.192 0.000 1.399 187 G CA -0.377 44.790 45.100 0.112 0.000 0.890 187 G HN -0.006 nan 8.290 nan 0.000 0.485 188 V N 0.961 121.060 119.914 0.308 0.000 2.444 188 V HA 0.639 4.761 4.120 0.004 0.000 0.294 188 V C 0.708 176.992 176.094 0.317 0.000 1.022 188 V CA -0.747 61.716 62.300 0.272 0.000 0.850 188 V CB 1.220 33.120 31.823 0.128 0.000 0.992 188 V HN 1.236 nan 8.190 nan 0.000 0.426 189 A N 4.060 127.049 122.820 0.282 0.000 2.548 189 A HA 0.461 4.783 4.320 0.004 0.000 0.247 189 A C 1.073 178.596 177.584 -0.101 0.000 1.067 189 A CA 0.661 52.608 52.037 -0.149 0.000 0.757 189 A CB 0.146 19.086 19.000 -0.099 0.000 0.996 189 A HN 1.049 nan 8.150 nan 0.000 0.504 190 S N 1.780 117.374 115.700 -0.176 0.000 3.066 190 S HA 0.588 5.061 4.470 0.004 0.000 0.235 190 S C 0.128 174.815 174.600 0.145 0.000 0.995 190 S CA 0.569 58.796 58.200 0.045 0.000 0.835 190 S CB -0.135 63.173 63.200 0.179 0.000 0.814 190 S HN 1.363 nan 8.310 nan 0.000 0.594 191 F N 1.274 121.185 119.950 -0.066 0.000 2.741 191 F HA 0.866 5.395 4.527 0.004 0.000 0.313 191 F C -1.220 174.582 175.800 0.003 0.000 1.153 191 F CA -0.955 57.014 58.000 -0.052 0.000 0.931 191 F CB 1.151 40.102 39.000 -0.082 0.000 1.335 191 F HN 0.255 nan 8.300 nan 0.000 0.460 192 S N 0.673 116.463 115.700 0.150 0.000 2.607 192 S HA 0.867 5.340 4.470 0.004 0.000 0.273 192 S C -1.646 173.096 174.600 0.236 0.000 1.148 192 S CA -0.998 57.290 58.200 0.146 0.000 0.833 192 S CB 1.899 65.140 63.200 0.068 0.000 1.130 192 S HN 0.880 nan 8.310 nan 0.000 0.470 193 L N 1.324 122.675 121.223 0.214 0.000 2.334 193 L HA 0.827 5.170 4.340 0.004 0.000 0.273 193 L C 0.998 177.930 176.870 0.104 0.000 1.013 193 L CA -0.061 54.868 54.840 0.148 0.000 0.816 193 L CB 1.124 43.270 42.059 0.145 0.000 1.278 193 L HN 1.355 nan 8.230 nan 0.000 0.431 194 G N 2.219 111.061 108.800 0.071 0.000 2.642 194 G HA2 -0.169 3.794 3.960 0.004 0.000 0.231 194 G HA3 -0.169 3.794 3.960 0.004 0.000 0.231 194 G C -2.783 172.146 174.900 0.048 0.000 1.338 194 G CA -1.055 44.076 45.100 0.053 0.000 0.883 194 G HN 0.469 nan 8.290 nan 0.000 0.570 195 P HA 0.369 nan 4.420 nan 0.000 0.266 195 P C 0.552 177.873 177.300 0.036 0.000 1.195 195 P CA -0.281 62.838 63.100 0.032 0.000 0.768 195 P CB 0.396 32.111 31.700 0.026 0.000 0.838 196 c N 2.718 121.337 118.600 0.032 0.000 2.538 196 c HA 0.299 4.871 4.570 0.004 0.000 0.408 196 c C 1.919 176.023 174.090 0.024 0.000 1.421 196 c CA 1.824 58.171 56.329 0.029 0.000 1.642 196 c CB -1.359 41.167 42.510 0.026 0.000 2.553 196 c HN 1.025 nan 8.230 nan 0.000 0.604 197 G N 2.771 111.586 108.800 0.024 0.000 2.199 197 G HA2 -0.298 3.665 3.960 0.004 0.000 0.254 197 G HA3 -0.298 3.665 3.960 0.004 0.000 0.254 197 G C 1.195 176.107 174.900 0.020 0.000 0.982 197 G CA 0.597 45.709 45.100 0.019 0.000 0.632 197 G HN 0.771 nan 8.290 nan 0.000 0.529 198 R N 1.036 121.552 120.500 0.027 0.000 2.075 198 R HA 0.362 4.704 4.340 0.004 0.000 0.232 198 R C 1.447 177.764 176.300 0.029 0.000 1.126 198 R CA 2.103 58.220 56.100 0.028 0.000 0.963 198 R CB -0.271 30.049 30.300 0.034 0.000 0.858 198 R HN 1.910 nan 8.270 nan 0.000 0.435 199 G N 0.515 109.337 108.800 0.037 0.000 2.629 199 G HA2 -0.125 3.838 3.960 0.004 0.000 0.686 199 G HA3 -0.125 3.838 3.960 0.004 0.000 0.686 199 G C -2.700 172.229 174.900 0.049 0.000 1.232 199 G CA -0.542 44.574 45.100 0.026 0.000 0.803 199 G HN 0.278 nan 8.290 nan 0.000 0.638 200 P HA 0.521 nan 4.420 nan 0.000 0.278 200 P C -0.942 176.308 177.300 -0.084 0.000 1.266 200 P CA -0.476 62.565 63.100 -0.099 0.000 0.807 200 P CB 0.868 32.389 31.700 -0.297 0.000 1.094 201 D N 0.140 120.469 120.400 -0.119 0.000 2.210 201 D HA 0.340 4.983 4.640 0.004 0.000 0.249 201 D C -0.602 175.492 176.300 -0.342 0.000 1.078 201 D CA 0.234 54.139 54.000 -0.157 0.000 0.875 201 D CB 0.267 41.015 40.800 -0.088 0.000 1.175 201 D HN 0.139 nan 8.370 nan 0.000 0.440 202 F N 1.821 121.408 119.950 -0.605 0.000 2.411 202 F HA 0.404 4.934 4.527 0.004 0.000 0.352 202 F C -0.114 175.334 175.800 -0.587 0.000 1.123 202 F CA -0.701 56.937 58.000 -0.602 0.000 1.044 202 F CB 0.728 38.957 39.000 -1.285 0.000 1.135 202 F HN 0.106 nan 8.300 nan 0.000 0.461 203 F N 0.727 120.669 119.950 -0.014 0.000 2.495 203 F HA 0.422 4.951 4.527 0.004 0.000 0.327 203 F C 0.509 176.364 175.800 0.093 0.000 1.103 203 F CA -1.062 56.959 58.000 0.036 0.000 0.949 203 F CB 1.658 40.670 39.000 0.020 0.000 1.142 203 F HN 0.255 nan 8.300 nan 0.000 0.457 204 T N 2.505 117.216 114.554 0.262 0.000 2.902 204 T HA 0.018 4.371 4.350 0.004 0.000 0.301 204 T C 0.431 175.289 174.700 0.263 0.000 1.012 204 T CA -0.201 62.036 62.100 0.228 0.000 1.151 204 T CB 0.122 69.047 68.868 0.095 0.000 0.946 204 T HN 0.455 nan 8.240 nan 0.000 0.542 205 R N 3.741 124.426 120.500 0.307 0.000 2.351 205 R HA 0.176 4.518 4.340 0.004 0.000 0.321 205 R C 1.036 177.550 176.300 0.356 0.000 1.182 205 R CA -0.285 55.985 56.100 0.282 0.000 1.011 205 R CB -0.278 30.158 30.300 0.227 0.000 1.048 205 R HN 0.547 nan 8.270 nan 0.000 0.490 206 V N 4.127 124.206 119.914 0.276 0.000 2.332 206 V HA -0.313 3.809 4.120 0.004 0.000 0.248 206 V C 2.274 178.525 176.094 0.263 0.000 1.055 206 V CA 2.299 64.759 62.300 0.266 0.000 1.038 206 V CB -0.615 31.279 31.823 0.119 0.000 0.651 206 V HN 0.904 nan 8.190 nan 0.000 0.450 207 A N -0.521 122.402 122.820 0.173 0.000 2.070 207 A HA -0.117 4.205 4.320 0.004 0.000 0.220 207 A C 2.144 179.768 177.584 0.066 0.000 1.159 207 A CA 1.421 53.522 52.037 0.106 0.000 0.656 207 A CB -0.519 18.548 19.000 0.111 0.000 0.800 207 A HN 0.557 nan 8.150 nan 0.000 0.453 208 L N -2.399 118.846 121.223 0.037 0.000 2.275 208 L HA -0.049 4.293 4.340 0.004 0.000 0.215 208 L C 1.255 177.887 176.870 -0.397 0.000 1.119 208 L CA 0.834 55.536 54.840 -0.230 0.000 0.790 208 L CB -0.240 41.566 42.059 -0.421 0.000 0.919 208 L HN 0.440 nan 8.230 nan 0.000 0.443 209 F N -1.572 118.430 119.950 0.088 0.000 2.654 209 F HA 0.162 4.691 4.527 0.003 0.000 0.303 209 F C 2.091 178.004 175.800 0.188 0.000 1.099 209 F CA -0.354 57.737 58.000 0.151 0.000 1.270 209 F CB 0.038 39.134 39.000 0.159 0.000 1.024 209 F HN -0.162 nan 8.300 nan 0.000 0.548 210 R N 1.343 121.963 120.500 0.201 0.000 2.073 210 R HA -0.141 4.201 4.340 0.004 0.000 0.234 210 R C 1.528 177.888 176.300 0.100 0.000 1.134 210 R CA 2.111 58.288 56.100 0.129 0.000 0.952 210 R CB -0.707 29.628 30.300 0.059 0.000 0.850 210 R HN 0.067 nan 8.270 nan 0.000 0.433 211 D N -0.946 119.509 120.400 0.092 0.000 2.117 211 D HA -0.186 4.457 4.640 0.004 0.000 0.197 211 D C 1.547 177.901 176.300 0.089 0.000 0.987 211 D CA 1.333 55.371 54.000 0.063 0.000 0.829 211 D CB -0.555 40.279 40.800 0.056 0.000 0.961 211 D HN 0.391 nan 8.370 nan 0.000 0.460 212 W N 1.465 122.775 121.300 0.018 0.000 2.358 212 W HA -0.084 4.580 4.660 0.007 0.000 0.303 212 W C 2.037 178.553 176.519 -0.005 0.000 1.208 212 W CA 1.030 58.394 57.345 0.031 0.000 1.274 212 W CB -0.359 29.166 29.460 0.108 0.000 1.138 212 W HN -0.134 nan 8.180 nan 0.000 0.515 213 I N 0.818 121.383 120.570 -0.007 0.000 2.163 213 I HA -0.356 3.816 4.170 0.004 0.000 0.243 213 I C 2.042 177.913 176.117 -0.411 0.000 1.085 213 I CA 1.936 63.056 61.300 -0.300 0.000 1.347 213 I CB -0.667 37.329 38.000 -0.006 0.000 1.044 213 I HN -0.087 nan 8.210 nan 0.000 0.408 214 D N 0.858 121.120 120.400 -0.229 0.000 2.144 214 D HA -0.136 4.506 4.640 0.004 0.000 0.199 214 D C 2.174 178.303 176.300 -0.285 0.000 0.984 214 D CA 1.471 55.340 54.000 -0.218 0.000 0.834 214 D CB -0.564 40.169 40.800 -0.111 0.000 0.955 214 D HN 0.416 nan 8.370 nan 0.000 0.465 215 G N 0.583 109.194 108.800 -0.314 0.000 2.421 215 G HA2 -0.220 3.742 3.960 0.004 0.000 0.216 215 G HA3 -0.220 3.742 3.960 0.004 0.000 0.216 215 G C 1.857 176.507 174.900 -0.417 0.000 1.171 215 G CA 0.889 45.802 45.100 -0.311 0.000 0.775 215 G HN 0.250 nan 8.290 nan 0.000 0.543 216 V N 1.137 120.654 119.914 -0.662 0.000 2.295 216 V HA -0.142 3.980 4.120 0.004 0.000 0.246 216 V C 2.926 178.576 176.094 -0.739 0.000 1.049 216 V CA 1.535 63.419 62.300 -0.693 0.000 1.024 216 V CB -0.508 30.764 31.823 -0.918 0.000 0.648 216 V HN 0.349 nan 8.190 nan 0.000 0.447 217 L N 0.015 120.725 121.223 -0.854 0.000 2.083 217 L HA -0.188 4.154 4.340 0.004 0.000 0.209 217 L C 1.963 178.565 176.870 -0.447 0.000 1.083 217 L CA 1.924 56.202 54.840 -0.937 0.000 0.752 217 L CB -0.671 40.970 42.059 -0.697 0.000 0.899 217 L HN 0.423 nan 8.230 nan 0.000 0.433 218 N N -0.631 117.896 118.700 -0.288 0.000 2.353 218 N HA 0.001 4.743 4.740 0.004 0.000 0.185 218 N C 0.130 175.584 175.510 -0.093 0.000 1.098 218 N CA 0.142 53.113 53.050 -0.131 0.000 0.872 218 N CB 0.319 38.743 38.487 -0.105 0.000 0.970 218 N HN 0.241 nan 8.380 nan 0.000 0.467 219 N N 1.164 119.791 118.700 -0.121 0.000 2.696 219 N HA 0.166 4.908 4.740 0.004 0.000 0.308 219 N C -2.779 172.725 175.510 -0.010 0.000 1.915 219 N CA -0.736 52.277 53.050 -0.062 0.000 0.906 219 N CB 1.140 39.578 38.487 -0.082 0.000 1.284 219 N HN 0.165 nan 8.380 nan 0.000 0.488 220 P HA 0.257 nan 4.420 nan 0.000 0.269 220 P C 0.465 177.806 177.300 0.068 0.000 1.209 220 P CA 0.651 63.845 63.100 0.156 0.000 0.776 220 P CB 1.056 32.847 31.700 0.151 0.000 0.876 221 G N 2.584 111.419 108.800 0.058 0.000 2.326 221 G HA2 0.071 4.034 3.960 0.004 0.000 0.413 221 G HA3 0.071 4.034 3.960 0.004 0.000 0.413 221 G C -2.663 172.252 174.900 0.024 0.000 1.444 221 G CA -0.581 44.532 45.100 0.022 0.000 1.002 221 G HN 0.330 nan 8.290 nan 0.000 0.649 222 P HA 0.322 nan 4.420 nan 0.000 0.245 222 P C 1.266 178.578 177.300 0.020 0.000 1.212 222 P CA 1.700 64.808 63.100 0.014 0.000 0.774 222 P CB 0.202 31.906 31.700 0.007 0.000 0.999 223 G N 1.014 109.826 108.800 0.020 0.000 2.725 223 G HA2 -0.125 3.837 3.960 0.004 0.000 0.220 223 G HA3 -0.125 3.837 3.960 0.004 0.000 0.220 223 G C -2.649 172.262 174.900 0.020 0.000 1.357 223 G CA -0.838 44.275 45.100 0.022 0.000 0.866 223 G HN 0.115 nan 8.290 nan 0.000 0.548 224 P HA 0.513 nan 4.420 nan 0.000 0.265 224 P C 0.339 177.649 177.300 0.018 0.000 1.193 224 P CA 0.799 63.910 63.100 0.019 0.000 0.765 224 P CB 0.814 32.527 31.700 0.022 0.000 0.823 225 A N 0.000 122.829 122.820 0.014 0.000 2.254 225 A HA 0.000 4.322 4.320 0.004 0.000 0.244 225 A CA 0.000 52.045 52.037 0.013 0.000 0.836 225 A CB 0.000 19.006 19.000 0.011 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486