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 1ae5_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGRKARPR QFPFLASIQN QGRHFcGGAL IHARFVMTAA ScFQSXXPGV 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 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 37.986 38.000 -0.022 0.000 1.214 2 V N 5.009 124.926 119.914 0.003 0.000 2.532 2 V HA 0.884 5.007 4.120 0.004 0.000 0.295 2 V C 1.039 177.122 176.094 -0.018 0.000 1.041 2 V CA 1.045 63.344 62.300 -0.003 0.000 0.926 2 V CB 1.461 33.288 31.823 0.008 0.000 0.992 2 V HN 1.382 nan 8.190 nan 0.000 0.457 3 G N 3.504 112.287 108.800 -0.028 0.000 2.153 3 G HA2 -0.117 3.845 3.960 0.004 0.000 0.252 3 G HA3 -0.117 3.845 3.960 0.004 0.000 0.252 3 G C 0.544 175.394 174.900 -0.085 0.000 0.994 3 G CA 0.442 45.516 45.100 -0.044 0.000 0.698 3 G HN 1.743 nan 8.290 nan 0.000 0.521 4 G N -1.310 107.426 108.800 -0.106 0.000 2.642 4 G HA2 0.719 4.682 3.960 0.004 0.000 0.291 4 G HA3 0.719 4.682 3.960 0.004 0.000 0.291 4 G C -0.167 174.596 174.900 -0.228 0.000 1.345 4 G CA -0.436 44.542 45.100 -0.204 0.000 1.043 4 G HN 0.460 nan 8.290 nan 0.000 0.528 5 R N -0.328 119.931 120.500 -0.401 0.000 2.778 5 R HA 0.371 4.714 4.340 0.004 0.000 0.277 5 R C -0.416 175.788 176.300 -0.159 0.000 0.977 5 R CA -0.768 55.138 56.100 -0.324 0.000 0.950 5 R CB 1.599 31.607 30.300 -0.487 0.000 1.165 5 R HN 0.422 nan 8.270 nan 0.000 0.474 6 K N 1.676 122.075 120.400 -0.002 0.000 2.368 6 K HA 0.181 4.504 4.320 0.004 0.000 0.282 6 K C -0.650 176.132 176.600 0.303 0.000 1.035 6 K CA 0.022 56.373 56.287 0.106 0.000 0.973 6 K CB 1.033 33.546 32.500 0.021 0.000 0.957 6 K HN 0.652 nan 8.250 nan 0.000 0.474 7 A N 4.554 127.605 122.820 0.384 0.000 2.287 7 A HA 0.345 4.667 4.320 0.004 0.000 0.273 7 A C -0.136 177.642 177.584 0.323 0.000 1.091 7 A CA -0.357 51.936 52.037 0.427 0.000 0.817 7 A CB 0.502 19.778 19.000 0.460 0.000 1.069 7 A HN 0.848 nan 8.150 nan 0.000 0.492 8 R N 0.217 120.790 120.500 0.122 0.000 2.532 8 R HA 0.422 4.764 4.340 0.004 0.000 0.272 8 R C -2.542 173.643 176.300 -0.192 0.000 1.032 8 R CA -1.710 54.370 56.100 -0.034 0.000 1.089 8 R CB 0.461 30.682 30.300 -0.132 0.000 1.098 8 R HN 0.444 nan 8.270 nan 0.000 0.526 9 P HA -0.034 nan 4.420 nan 0.000 0.266 9 P C -0.667 176.449 177.300 -0.306 0.000 1.195 9 P CA 0.335 62.980 63.100 -0.759 0.000 0.768 9 P CB 0.460 31.701 31.700 -0.764 0.000 0.838 10 R N 0.297 120.691 120.500 -0.176 0.000 3.946 10 R HA -0.277 4.066 4.340 0.004 0.000 0.329 10 R C 1.252 177.411 176.300 -0.235 0.000 1.209 10 R CA 1.017 57.029 56.100 -0.147 0.000 0.909 10 R CB -2.090 28.130 30.300 -0.132 0.000 1.355 10 R HN 0.616 nan 8.270 nan 0.000 0.539 11 Q N 0.164 119.769 119.800 -0.326 0.000 2.245 11 Q HA -0.015 4.327 4.340 0.004 0.000 0.201 11 Q C -0.271 175.138 176.000 -0.985 0.000 0.955 11 Q CA 0.998 56.412 55.803 -0.648 0.000 0.870 11 Q CB 0.392 28.669 28.738 -0.768 0.000 0.945 11 Q HN 0.359 nan 8.270 nan 0.000 0.461 12 F N 0.074 119.827 119.950 -0.329 0.000 2.622 12 F HA 0.350 4.879 4.527 0.003 0.000 0.338 12 F C -2.047 173.290 175.800 -0.771 0.000 1.334 12 F CA -2.170 55.416 58.000 -0.690 0.000 1.179 12 F CB 1.474 40.070 39.000 -0.673 0.000 1.471 12 F HN 0.027 nan 8.300 nan 0.000 0.576 13 P HA -0.123 nan 4.420 nan 0.000 0.230 13 P C 1.227 178.449 177.300 -0.130 0.000 1.158 13 P CA 0.962 63.956 63.100 -0.178 0.000 0.769 13 P CB -0.314 31.351 31.700 -0.058 0.000 0.807 14 F N -2.338 117.695 119.950 0.139 0.000 2.789 14 F HA 0.250 4.779 4.527 0.003 0.000 0.300 14 F C 0.833 176.725 175.800 0.153 0.000 1.132 14 F CA -0.927 57.147 58.000 0.124 0.000 1.404 14 F CB -1.292 37.767 39.000 0.098 0.000 1.114 14 F HN -0.273 nan 8.300 nan 0.000 0.584 15 L N 1.798 122.925 121.223 -0.160 0.000 2.456 15 L HA 0.454 4.797 4.340 0.004 0.000 0.272 15 L C 0.289 177.330 176.870 0.285 0.000 1.189 15 L CA -0.306 54.612 54.840 0.130 0.000 0.846 15 L CB 0.821 42.881 42.059 0.002 0.000 1.111 15 L HN 0.346 nan 8.230 nan 0.000 0.475 16 A N 2.762 125.786 122.820 0.339 0.000 2.413 16 A HA 0.614 4.936 4.320 0.004 0.000 0.307 16 A C -0.781 176.975 177.584 0.285 0.000 1.087 16 A CA -0.429 51.773 52.037 0.274 0.000 0.750 16 A CB 1.934 21.042 19.000 0.181 0.000 1.296 16 A HN 0.527 nan 8.150 nan 0.000 0.423 17 S N 1.391 117.140 115.700 0.082 0.000 2.596 17 S HA 0.575 5.047 4.470 0.004 0.000 0.318 17 S C -0.780 173.694 174.600 -0.209 0.000 1.097 17 S CA -0.612 57.535 58.200 -0.090 0.000 1.080 17 S CB -0.052 62.936 63.200 -0.352 0.000 0.991 17 S HN 0.475 nan 8.310 nan 0.000 0.471 18 I N 5.042 125.331 120.570 -0.469 0.000 2.315 18 I HA 0.430 4.603 4.170 0.004 0.000 0.291 18 I C 0.430 176.039 176.117 -0.847 0.000 1.006 18 I CA -0.332 60.611 61.300 -0.596 0.000 1.265 18 I CB 0.709 38.239 38.000 -0.783 0.000 1.387 18 I HN 0.690 nan 8.210 nan 0.000 0.475 19 Q N 4.478 124.076 119.800 -0.337 0.000 2.416 19 Q HA 0.530 4.873 4.340 0.004 0.000 0.279 19 Q C -0.688 175.478 176.000 0.276 0.000 1.101 19 Q CA -1.004 54.766 55.803 -0.054 0.000 0.830 19 Q CB 2.918 31.637 28.738 -0.031 0.000 1.402 19 Q HN 0.477 nan 8.270 nan 0.000 0.445 20 N N 1.359 120.245 118.700 0.310 0.000 2.480 20 N HA 0.041 4.783 4.740 0.004 0.000 0.289 20 N C -1.038 174.526 175.510 0.090 0.000 1.073 20 N CA -0.062 53.111 53.050 0.205 0.000 0.885 20 N CB 0.917 39.452 38.487 0.079 0.000 1.421 20 N HN 0.573 nan 8.380 nan 0.000 0.503 21 Q N 2.389 122.223 119.800 0.058 0.000 2.468 21 Q HA -0.175 4.167 4.340 0.004 0.000 0.289 21 Q C 0.758 176.773 176.000 0.025 0.000 1.299 21 Q CA 1.349 57.169 55.803 0.029 0.000 0.838 21 Q CB -1.979 26.766 28.738 0.013 0.000 1.195 21 Q HN 1.196 nan 8.270 nan 0.000 0.456 22 G N -0.219 108.597 108.800 0.028 0.000 2.189 22 G HA2 -0.366 3.597 3.960 0.004 0.000 0.267 22 G HA3 -0.366 3.597 3.960 0.004 0.000 0.267 22 G C 0.124 175.031 174.900 0.012 0.000 0.975 22 G CA 0.569 45.673 45.100 0.006 0.000 0.644 22 G HN 0.327 nan 8.290 nan 0.000 0.537 23 R N 0.311 120.842 120.500 0.052 0.000 2.255 23 R HA 0.393 4.735 4.340 0.004 0.000 0.326 23 R C -0.059 176.325 176.300 0.140 0.000 0.986 23 R CA -0.698 55.449 56.100 0.078 0.000 0.847 23 R CB 0.397 30.742 30.300 0.077 0.000 1.111 23 R HN 0.480 nan 8.270 nan 0.000 0.452 24 H N 4.128 123.183 119.070 -0.026 0.000 2.975 24 H HA -0.018 4.540 4.556 0.004 0.000 0.303 24 H C 0.314 175.646 175.328 0.007 0.000 1.023 24 H CA 0.428 56.411 56.048 -0.108 0.000 1.473 24 H CB 0.268 29.904 29.762 -0.209 0.000 1.498 24 H HN 0.615 nan 8.280 nan 0.000 0.549 25 F N 1.336 121.019 119.950 -0.445 0.000 2.789 25 F HA 0.422 4.951 4.527 0.003 0.000 0.320 25 F C -0.361 175.218 175.800 -0.369 0.000 1.079 25 F CA -0.720 57.117 58.000 -0.272 0.000 1.205 25 F CB -0.028 38.858 39.000 -0.191 0.000 1.046 25 F HN 0.412 nan 8.300 nan 0.000 0.586 26 c N 0.412 118.294 118.600 -1.198 0.000 3.311 26 c HA 0.797 5.369 4.570 0.004 0.000 0.325 26 c C 0.571 174.358 174.090 -0.504 0.000 1.352 26 c CA -0.466 55.508 56.329 -0.592 0.000 1.308 26 c CB 1.228 43.461 42.510 -0.461 0.000 1.619 26 c HN 0.686 nan 8.230 nan 0.000 0.469 27 G N -0.226 108.552 108.800 -0.037 0.000 2.705 27 G HA2 0.858 4.820 3.960 0.004 0.000 0.299 27 G HA3 0.858 4.820 3.960 0.004 0.000 0.299 27 G C -0.318 174.650 174.900 0.113 0.000 1.315 27 G CA 0.152 45.353 45.100 0.168 0.000 1.045 27 G HN 1.492 nan 8.290 nan 0.000 0.517 28 G N -2.332 106.580 108.800 0.186 0.000 2.430 28 G HA2 0.702 4.664 3.960 0.004 0.000 0.300 28 G HA3 0.702 4.664 3.960 0.004 0.000 0.300 28 G C -1.587 173.449 174.900 0.226 0.000 1.330 28 G CA 0.294 45.495 45.100 0.168 0.000 0.813 28 G HN 1.649 nan 8.290 nan 0.000 0.487 29 A N -0.811 122.133 122.820 0.207 0.000 2.449 29 A HA 0.741 5.063 4.320 0.004 0.000 0.302 29 A C -1.249 176.453 177.584 0.197 0.000 1.048 29 A CA -0.628 51.565 52.037 0.260 0.000 0.708 29 A CB 1.889 21.014 19.000 0.208 0.000 1.274 29 A HN 1.674 nan 8.150 nan 0.000 0.410 30 L N 3.197 124.555 121.223 0.224 0.000 2.315 30 L HA 0.495 4.837 4.340 0.004 0.000 0.283 30 L C 0.551 177.509 176.870 0.146 0.000 1.089 30 L CA 0.187 55.123 54.840 0.160 0.000 0.833 30 L CB 0.254 42.401 42.059 0.146 0.000 1.170 30 L HN 0.669 nan 8.230 nan 0.000 0.442 31 I N 1.235 121.890 120.570 0.142 0.000 4.082 31 I HA 0.443 4.615 4.170 0.004 0.000 0.337 31 I C -0.114 176.114 176.117 0.186 0.000 1.352 31 I CA -0.389 60.981 61.300 0.116 0.000 1.097 31 I CB -0.052 37.988 38.000 0.067 0.000 1.048 31 I HN 0.723 nan 8.210 nan 0.000 0.393 32 H N -0.100 119.015 119.070 0.076 0.000 3.114 32 H HA 0.548 5.105 4.556 0.002 0.000 0.325 32 H C 0.535 175.910 175.328 0.079 0.000 1.206 32 H CA -0.019 56.081 56.048 0.086 0.000 1.316 32 H CB 1.569 31.402 29.762 0.118 0.000 1.981 32 H HN -0.057 nan 8.280 nan 0.000 0.527 33 A N 3.496 126.089 122.820 -0.377 0.000 2.104 33 A HA -0.197 4.125 4.320 0.004 0.000 0.223 33 A C 1.949 179.451 177.584 -0.138 0.000 1.164 33 A CA 2.052 53.941 52.037 -0.248 0.000 0.659 33 A CB -0.367 18.457 19.000 -0.293 0.000 0.808 33 A HN 0.719 nan 8.150 nan 0.000 0.465 34 R N -2.750 117.848 120.500 0.164 0.000 2.404 34 R HA 0.320 4.662 4.340 0.004 0.000 0.237 34 R C -1.111 174.975 176.300 -0.357 0.000 0.907 34 R CA -0.067 56.002 56.100 -0.052 0.000 1.063 34 R CB 0.414 30.696 30.300 -0.030 0.000 1.134 34 R HN 0.416 nan 8.270 nan 0.000 0.529 35 F N -0.862 119.150 119.950 0.104 0.000 2.588 35 F HA 0.423 4.951 4.527 0.002 0.000 0.310 35 F C -0.361 175.435 175.800 -0.007 0.000 1.082 35 F CA -0.994 57.003 58.000 -0.005 0.000 0.929 35 F CB 1.976 40.949 39.000 -0.045 0.000 1.254 35 F HN -0.444 nan 8.300 nan 0.000 0.455 36 V N 3.496 123.520 119.914 0.183 0.000 2.495 36 V HA 0.438 4.560 4.120 0.004 0.000 0.298 36 V C -0.420 175.763 176.094 0.148 0.000 1.031 36 V CA -0.763 61.617 62.300 0.132 0.000 0.871 36 V CB 1.944 33.813 31.823 0.078 0.000 0.988 36 V HN 0.800 nan 8.190 nan 0.000 0.432 37 M N 4.469 124.147 119.600 0.130 0.000 2.209 37 M HA 0.601 5.084 4.480 0.004 0.000 0.355 37 M C -0.256 176.113 176.300 0.115 0.000 1.171 37 M CA 0.486 55.853 55.300 0.111 0.000 1.069 37 M CB 1.515 34.163 32.600 0.081 0.000 1.622 37 M HN 0.817 nan 8.290 nan 0.000 0.459 38 T N 2.506 117.128 114.554 0.113 0.000 2.598 38 T HA 0.802 5.154 4.350 0.004 0.000 0.289 38 T C -1.744 173.008 174.700 0.086 0.000 1.056 38 T CA -0.424 61.749 62.100 0.123 0.000 1.088 38 T CB 1.348 70.326 68.868 0.183 0.000 1.519 38 T HN 0.786 nan 8.240 nan 0.000 0.488 39 A N 0.467 123.341 122.820 0.089 0.000 2.292 39 A HA 0.739 5.061 4.320 0.004 0.000 0.319 39 A C 1.258 178.847 177.584 0.008 0.000 1.206 39 A CA 0.184 52.231 52.037 0.017 0.000 0.835 39 A CB 0.594 19.602 19.000 0.014 0.000 1.164 39 A HN 1.096 nan 8.150 nan 0.000 0.505 40 A N 1.882 124.584 122.820 -0.197 0.000 2.019 40 A HA -0.057 4.265 4.320 0.004 0.000 0.219 40 A C 2.282 179.647 177.584 -0.365 0.000 1.164 40 A CA 2.145 53.978 52.037 -0.340 0.000 0.644 40 A CB -0.874 17.622 19.000 -0.840 0.000 0.805 40 A HN 1.539 nan 8.150 nan 0.000 0.449 41 S N -0.664 114.801 115.700 -0.391 0.000 2.419 41 S HA -0.231 4.241 4.470 0.004 0.000 0.235 41 S C 1.740 176.329 174.600 -0.018 0.000 1.019 41 S CA 1.361 59.492 58.200 -0.114 0.000 0.982 41 S CB -1.444 61.782 63.200 0.044 0.000 0.789 41 S HN 0.587 nan 8.310 nan 0.000 0.490 42 c N 0.743 119.322 118.600 -0.035 0.000 2.409 42 c HA 0.112 4.684 4.570 0.004 0.000 0.288 42 c C 0.976 174.854 174.090 -0.354 0.000 1.395 42 c CA 0.173 56.409 56.329 -0.155 0.000 1.792 42 c CB -1.858 40.477 42.510 -0.291 0.000 1.847 42 c HN 0.597 nan 8.230 nan 0.000 0.534 43 F N 0.466 120.439 119.950 0.039 0.000 2.975 43 F HA 0.235 4.765 4.527 0.005 0.000 0.311 43 F C 1.509 177.312 175.800 0.005 0.000 1.239 43 F CA -0.079 57.935 58.000 0.022 0.000 1.282 43 F CB -0.493 38.527 39.000 0.033 0.000 1.071 43 F HN 0.194 nan 8.300 nan 0.000 0.516 44 Q N -0.338 119.502 119.800 0.066 0.000 2.499 44 Q HA 0.125 4.467 4.340 0.004 0.000 0.213 44 Q C 0.898 176.911 176.000 0.021 0.000 0.929 44 Q CA 0.410 56.258 55.803 0.075 0.000 0.904 44 Q CB 0.549 29.326 28.738 0.065 0.000 1.052 44 Q HN 0.358 nan 8.270 nan 0.000 0.589 49 G N 1.150 110.031 108.800 0.135 0.000 3.374 49 G HA2 0.385 4.347 3.960 0.004 0.000 0.252 49 G HA3 0.385 4.347 3.960 0.004 0.000 0.252 49 G C 0.630 175.602 174.900 0.120 0.000 1.326 49 G CA 0.505 45.675 45.100 0.116 0.000 1.133 49 G HN 0.388 nan 8.290 nan 0.000 0.528 50 V N -1.668 118.323 119.914 0.128 0.000 3.039 50 V HA 0.362 4.485 4.120 0.004 0.000 0.369 50 V C 0.470 176.631 176.094 0.112 0.000 1.344 50 V CA -0.738 61.616 62.300 0.090 0.000 1.270 50 V CB -0.678 31.177 31.823 0.053 0.000 1.284 50 V HN 0.122 nan 8.190 nan 0.000 0.518 51 S N 0.809 116.619 115.700 0.183 0.000 2.718 51 S HA 0.789 5.262 4.470 0.004 0.000 0.300 51 S C 0.159 174.867 174.600 0.180 0.000 1.117 51 S CA -0.109 58.238 58.200 0.244 0.000 1.002 51 S CB 2.100 65.570 63.200 0.450 0.000 1.092 51 S HN 0.692 nan 8.310 nan 0.000 0.542 52 T N -0.923 113.720 114.554 0.148 0.000 2.916 52 T HA 0.694 5.046 4.350 0.004 0.000 0.292 52 T C -1.487 173.267 174.700 0.090 0.000 1.064 52 T CA -0.620 61.544 62.100 0.107 0.000 1.011 52 T CB 1.146 70.053 68.868 0.065 0.000 1.152 52 T HN 0.330 nan 8.240 nan 0.000 0.510 53 V N 2.737 122.729 119.914 0.130 0.000 2.487 53 V HA 0.591 4.714 4.120 0.004 0.000 0.298 53 V C -0.508 175.692 176.094 0.178 0.000 1.028 53 V CA -0.701 61.678 62.300 0.131 0.000 0.860 53 V CB 1.745 33.669 31.823 0.168 0.000 0.991 53 V HN 0.848 nan 8.190 nan 0.000 0.427 54 V N 6.765 126.735 119.914 0.093 0.000 2.384 54 V HA 0.529 4.651 4.120 0.004 0.000 0.287 54 V C -0.187 175.987 176.094 0.133 0.000 1.020 54 V CA -0.403 61.948 62.300 0.085 0.000 0.850 54 V CB 1.488 33.294 31.823 -0.029 0.000 0.987 54 V HN 0.631 nan 8.190 nan 0.000 0.436 55 L N 3.256 124.605 121.223 0.210 0.000 2.322 55 L HA 0.791 5.134 4.340 0.004 0.000 0.269 55 L C 1.280 178.253 176.870 0.172 0.000 1.012 55 L CA -0.186 54.787 54.840 0.220 0.000 0.815 55 L CB 1.632 43.867 42.059 0.292 0.000 1.295 55 L HN 0.829 nan 8.230 nan 0.000 0.438 56 G N 0.971 109.876 108.800 0.175 0.000 2.155 56 G HA2 -0.243 3.719 3.960 0.004 0.000 0.257 56 G HA3 -0.243 3.719 3.960 0.004 0.000 0.257 56 G C 0.310 175.318 174.900 0.180 0.000 0.983 56 G CA 0.214 45.404 45.100 0.151 0.000 0.676 56 G HN 0.930 nan 8.290 nan 0.000 0.528 57 A N -1.355 121.591 122.820 0.210 0.000 2.313 57 A HA 0.784 5.107 4.320 0.004 0.000 0.261 57 A C 0.442 178.299 177.584 0.454 0.000 1.090 57 A CA 1.005 53.175 52.037 0.221 0.000 0.807 57 A CB 0.901 19.916 19.000 0.025 0.000 1.055 57 A HN 1.333 nan 8.150 nan 0.000 0.492 58 Y N -0.498 119.974 120.300 0.286 0.000 3.280 58 Y HA 0.235 4.787 4.550 0.004 0.000 0.195 58 Y C -0.095 176.079 175.900 0.458 0.000 0.916 58 Y CA 0.463 58.802 58.100 0.398 0.000 1.655 58 Y CB 0.368 38.995 38.460 0.278 0.000 1.472 58 Y HN 0.567 nan 8.280 nan 0.000 0.384 59 D N 1.706 122.236 120.400 0.217 0.000 2.359 59 D HA 0.184 4.826 4.640 0.004 0.000 0.230 59 D C 0.783 177.007 176.300 -0.127 0.000 1.118 59 D CA 0.113 54.059 54.000 -0.091 0.000 0.844 59 D CB 1.130 41.947 40.800 0.028 0.000 1.059 59 D HN 0.515 nan 8.370 nan 0.000 0.493 60 L N 3.386 124.460 121.223 -0.249 0.000 2.450 60 L HA -0.062 4.280 4.340 0.004 0.000 0.224 60 L C 2.114 178.864 176.870 -0.200 0.000 1.149 60 L CA 0.699 55.365 54.840 -0.289 0.000 0.816 60 L CB -0.008 41.809 42.059 -0.404 0.000 0.932 60 L HN 0.285 nan 8.230 nan 0.000 0.449 61 R N -1.264 119.124 120.500 -0.187 0.000 2.290 61 R HA 0.085 4.427 4.340 0.004 0.000 0.197 61 R C 0.809 177.067 176.300 -0.071 0.000 0.913 61 R CA -0.207 55.816 56.100 -0.127 0.000 1.040 61 R CB 0.279 30.497 30.300 -0.135 0.000 0.992 61 R HN 0.076 nan 8.270 nan 0.000 0.500 62 R N 0.581 121.053 120.500 -0.047 0.000 2.549 62 R HA 0.224 4.566 4.340 0.004 0.000 0.259 62 R C 1.191 177.489 176.300 -0.004 0.000 1.095 62 R CA -0.175 55.924 56.100 -0.001 0.000 1.148 62 R CB 0.569 30.899 30.300 0.049 0.000 1.181 62 R HN -0.102 nan 8.270 nan 0.000 0.571 63 R N 1.102 121.606 120.500 0.007 0.000 2.237 63 R HA 0.060 4.402 4.340 0.004 0.000 0.195 63 R C -0.446 175.862 176.300 0.014 0.000 0.956 63 R CA 0.321 56.420 56.100 -0.000 0.000 1.029 63 R CB -0.098 30.198 30.300 -0.006 0.000 0.972 63 R HN 0.784 nan 8.270 nan 0.000 0.493 64 E N 1.550 121.771 120.200 0.035 0.000 2.103 64 E HA -0.268 4.085 4.350 0.004 0.000 0.186 64 E C 0.360 176.976 176.600 0.027 0.000 1.392 64 E CA 0.234 56.663 56.400 0.048 0.000 0.691 64 E CB -1.051 28.700 29.700 0.085 0.000 1.068 64 E HN 0.335 nan 8.360 nan 0.000 0.328 65 R N 0.745 121.252 120.500 0.013 0.000 2.127 65 R HA -0.199 4.143 4.340 0.004 0.000 0.238 65 R C 1.899 178.200 176.300 0.001 0.000 1.134 65 R CA 1.700 57.799 56.100 -0.001 0.000 0.975 65 R CB -0.115 30.182 30.300 -0.005 0.000 0.865 65 R HN 0.346 nan 8.270 nan 0.000 0.447 66 Q N -0.820 118.985 119.800 0.009 0.000 2.444 66 Q HA 0.027 4.369 4.340 0.004 0.000 0.206 66 Q C 1.432 177.440 176.000 0.014 0.000 0.948 66 Q CA 0.540 56.347 55.803 0.008 0.000 0.946 66 Q CB 0.529 29.272 28.738 0.008 0.000 1.027 66 Q HN 0.088 nan 8.270 nan 0.000 0.513 67 S N -1.208 114.506 115.700 0.024 0.000 2.731 67 S HA 0.231 4.704 4.470 0.004 0.000 0.244 67 S C 0.242 174.869 174.600 0.044 0.000 1.084 67 S CA -0.369 57.853 58.200 0.037 0.000 0.877 67 S CB 0.391 63.624 63.200 0.055 0.000 0.798 67 S HN 0.141 nan 8.310 nan 0.000 0.496 68 R N 1.523 122.043 120.500 0.035 0.000 2.582 68 R HA 0.419 4.761 4.340 0.004 0.000 0.271 68 R C -0.562 175.729 176.300 -0.015 0.000 1.078 68 R CA 0.143 56.259 56.100 0.027 0.000 1.127 68 R CB 0.440 30.747 30.300 0.011 0.000 1.038 68 R HN 0.426 nan 8.270 nan 0.000 0.500 69 Q N 0.656 120.443 119.800 -0.021 0.000 2.323 69 Q HA 0.326 4.668 4.340 0.004 0.000 0.271 69 Q C -1.062 174.734 176.000 -0.339 0.000 1.048 69 Q CA -0.551 55.141 55.803 -0.184 0.000 0.792 69 Q CB 2.934 31.654 28.738 -0.031 0.000 1.280 69 Q HN 0.482 nan 8.270 nan 0.000 0.441 70 T N 2.104 116.286 114.554 -0.620 0.000 2.885 70 T HA 0.761 5.113 4.350 0.004 0.000 0.285 70 T C -1.081 173.174 174.700 -0.743 0.000 1.019 70 T CA -0.343 61.490 62.100 -0.446 0.000 1.010 70 T CB 0.587 69.327 68.868 -0.213 0.000 1.022 70 T HN 0.302 nan 8.240 nan 0.000 0.466 71 F N -0.039 119.911 119.950 -0.001 0.000 2.626 71 F HA 0.617 5.146 4.527 0.002 0.000 0.311 71 F C 0.410 176.210 175.800 0.001 0.000 1.088 71 F CA -1.005 56.992 58.000 -0.005 0.000 0.949 71 F CB 1.969 40.963 39.000 -0.010 0.000 1.322 71 F HN 0.385 nan 8.300 nan 0.000 0.461 72 S N 0.766 116.591 115.700 0.209 0.000 2.690 72 S HA 0.701 5.173 4.470 0.004 0.000 0.291 72 S C -0.612 174.047 174.600 0.098 0.000 1.138 72 S CA -0.560 57.711 58.200 0.118 0.000 1.013 72 S CB 0.869 64.112 63.200 0.072 0.000 1.053 72 S HN 0.396 nan 8.310 nan 0.000 0.539 73 I N 2.733 123.338 120.570 0.058 0.000 2.306 73 I HA 0.166 4.339 4.170 0.004 0.000 0.288 73 I C 1.280 177.386 176.117 -0.018 0.000 1.036 73 I CA -0.195 61.110 61.300 0.008 0.000 1.221 73 I CB 1.401 39.406 38.000 0.008 0.000 1.385 73 I HN 0.703 nan 8.210 nan 0.000 0.472 74 S N 3.370 119.041 115.700 -0.049 0.000 2.357 74 S HA -0.023 4.449 4.470 0.004 0.000 0.221 74 S C 0.829 175.403 174.600 -0.044 0.000 1.031 74 S CA 0.523 58.696 58.200 -0.046 0.000 0.982 74 S CB -0.145 63.018 63.200 -0.062 0.000 0.853 74 S HN 0.675 nan 8.310 nan 0.000 0.458 75 S N 0.034 115.699 115.700 -0.059 0.000 2.556 75 S HA 0.729 5.201 4.470 0.004 0.000 0.271 75 S C -1.085 173.494 174.600 -0.034 0.000 1.135 75 S CA -1.096 57.084 58.200 -0.032 0.000 0.858 75 S CB 1.384 64.582 63.200 -0.002 0.000 1.114 75 S HN 0.269 nan 8.310 nan 0.000 0.468 76 M N 2.339 121.917 119.600 -0.037 0.000 2.294 76 M HA 0.527 5.009 4.480 0.004 0.000 0.335 76 M C -0.899 175.421 176.300 0.034 0.000 1.079 76 M CA -0.411 54.854 55.300 -0.057 0.000 0.982 76 M CB 2.224 34.719 32.600 -0.174 0.000 1.651 76 M HN 0.697 nan 8.290 nan 0.000 0.437 77 S N 2.157 117.916 115.700 0.099 0.000 2.561 77 S HA 0.545 5.018 4.470 0.004 0.000 0.303 77 S C -0.982 173.824 174.600 0.344 0.000 1.110 77 S CA -0.912 57.423 58.200 0.225 0.000 1.034 77 S CB 1.436 64.758 63.200 0.202 0.000 1.010 77 S HN 0.681 nan 8.310 nan 0.000 0.482 78 E N 1.080 121.453 120.200 0.289 0.000 2.277 78 E HA 0.596 4.949 4.350 0.004 0.000 0.266 78 E C -0.890 175.688 176.600 -0.036 0.000 0.901 78 E CA -1.001 55.465 56.400 0.109 0.000 0.782 78 E CB 0.778 30.518 29.700 0.067 0.000 1.228 78 E HN 0.300 nan 8.360 nan 0.000 0.424 79 N N 1.218 119.666 118.700 -0.420 0.000 2.813 79 N HA 0.346 5.088 4.740 0.004 0.000 0.282 79 N C -0.282 175.104 175.510 -0.207 0.000 1.748 79 N CA 0.298 53.025 53.050 -0.539 0.000 0.860 79 N CB 0.559 38.157 38.487 -1.482 0.000 1.204 79 N HN 0.947 nan 8.380 nan 0.000 0.490 80 G N 1.437 110.203 108.800 -0.056 0.000 2.140 80 G HA2 -0.292 3.671 3.960 0.004 0.000 0.211 80 G HA3 -0.292 3.671 3.960 0.004 0.000 0.211 80 G C -0.315 174.614 174.900 0.048 0.000 1.013 80 G CA -0.169 44.929 45.100 -0.003 0.000 0.705 80 G HN 0.536 nan 8.290 nan 0.000 0.508 81 Y N 1.326 121.603 120.300 -0.037 0.000 2.620 81 Y HA 0.404 4.956 4.550 0.004 0.000 0.330 81 Y C 0.273 176.174 175.900 0.002 0.000 1.186 81 Y CA -0.094 57.998 58.100 -0.014 0.000 1.467 81 Y CB 0.807 39.262 38.460 -0.008 0.000 1.262 81 Y HN 0.302 nan 8.280 nan 0.000 0.550 82 D N 8.486 128.488 120.400 -0.664 0.000 2.440 82 D HA 0.354 4.997 4.640 0.004 0.000 0.252 82 D C -2.165 173.635 176.300 -0.834 0.000 1.180 82 D CA -2.134 51.511 54.000 -0.592 0.000 0.894 82 D CB 1.589 42.238 40.800 -0.253 0.000 1.111 82 D HN 0.258 nan 8.370 nan 0.000 0.544 83 P HA -0.225 nan 4.420 nan 0.000 0.215 83 P C 1.469 178.617 177.300 -0.253 0.000 1.157 83 P CA 0.882 63.659 63.100 -0.538 0.000 0.868 83 P CB 0.256 31.807 31.700 -0.248 0.000 0.788 84 Q N -0.437 119.235 119.800 -0.214 0.000 2.077 84 Q HA -0.206 4.136 4.340 0.004 0.000 0.206 84 Q C 2.007 177.915 176.000 -0.153 0.000 0.989 84 Q CA 1.693 57.407 55.803 -0.149 0.000 0.853 84 Q CB -0.322 28.343 28.738 -0.122 0.000 0.907 84 Q HN 0.351 nan 8.270 nan 0.000 0.418 85 Q N -0.701 119.004 119.800 -0.159 0.000 2.319 85 Q HA 0.075 4.417 4.340 0.004 0.000 0.209 85 Q C -0.288 175.644 176.000 -0.113 0.000 0.884 85 Q CA -0.093 55.631 55.803 -0.132 0.000 0.938 85 Q CB 0.480 29.168 28.738 -0.083 0.000 1.098 85 Q HN 0.445 nan 8.270 nan 0.000 0.517 86 N N 0.343 118.971 118.700 -0.119 0.000 2.756 86 N HA -0.167 4.576 4.740 0.004 0.000 0.248 86 N C -1.237 174.366 175.510 0.155 0.000 1.062 86 N CA 0.140 53.221 53.050 0.052 0.000 0.696 86 N CB -1.025 37.487 38.487 0.042 0.000 0.946 86 N HN 0.167 nan 8.380 nan 0.000 0.548 87 L N 0.424 121.678 121.223 0.053 0.000 2.325 87 L HA 0.391 4.733 4.340 0.004 0.000 0.279 87 L C 0.396 177.389 176.870 0.205 0.000 1.054 87 L CA -0.783 54.133 54.840 0.126 0.000 0.804 87 L CB 1.099 43.192 42.059 0.057 0.000 1.200 87 L HN 0.318 nan 8.230 nan 0.000 0.436 88 N N 1.372 120.232 118.700 0.267 0.000 2.756 88 N HA -0.196 4.546 4.740 0.004 0.000 0.248 88 N C -0.419 175.198 175.510 0.177 0.000 1.062 88 N CA 0.601 53.813 53.050 0.271 0.000 0.696 88 N CB -1.273 37.367 38.487 0.254 0.000 0.946 88 N HN 0.641 nan 8.380 nan 0.000 0.548 89 D N 0.941 121.456 120.400 0.192 0.000 2.508 89 D HA 0.374 5.016 4.640 0.004 0.000 0.224 89 D C -0.431 175.794 176.300 -0.126 0.000 1.171 89 D CA -0.137 53.910 54.000 0.077 0.000 1.006 89 D CB -0.102 40.808 40.800 0.184 0.000 1.073 89 D HN 0.351 nan 8.370 nan 0.000 0.513 90 L N 3.351 124.432 121.223 -0.236 0.000 2.513 90 L HA 0.652 4.994 4.340 0.004 0.000 0.261 90 L C -1.855 174.918 176.870 -0.161 0.000 0.945 90 L CA -0.688 53.996 54.840 -0.261 0.000 0.848 90 L CB 1.823 43.529 42.059 -0.589 0.000 1.334 90 L HN 0.265 nan 8.230 nan 0.000 0.407 91 M N 4.597 124.179 119.600 -0.030 0.000 2.470 91 M HA 0.662 5.145 4.480 0.004 0.000 0.285 91 M C -2.252 174.120 176.300 0.119 0.000 1.213 91 M CA -0.359 54.973 55.300 0.055 0.000 0.901 91 M CB 2.140 34.744 32.600 0.006 0.000 1.718 91 M HN 0.531 nan 8.290 nan 0.000 0.469 92 L N 5.069 126.394 121.223 0.170 0.000 2.322 92 L HA 0.643 4.985 4.340 0.004 0.000 0.281 92 L C -1.391 175.566 176.870 0.144 0.000 1.014 92 L CA -0.830 54.105 54.840 0.158 0.000 0.815 92 L CB 1.737 43.852 42.059 0.093 0.000 1.247 92 L HN 0.688 nan 8.230 nan 0.000 0.421 93 L N 3.163 124.478 121.223 0.153 0.000 2.341 93 L HA 0.479 4.821 4.340 0.004 0.000 0.278 93 L C -0.282 176.591 176.870 0.004 0.000 1.005 93 L CA -0.453 54.416 54.840 0.048 0.000 0.818 93 L CB 1.886 43.946 42.059 0.003 0.000 1.259 93 L HN 0.602 nan 8.230 nan 0.000 0.418 94 Q N 3.494 123.203 119.800 -0.152 0.000 2.274 94 Q HA 0.483 4.825 4.340 0.004 0.000 0.256 94 Q C -0.997 174.784 176.000 -0.365 0.000 0.927 94 Q CA -0.654 54.806 55.803 -0.572 0.000 0.939 94 Q CB 1.292 29.702 28.738 -0.546 0.000 1.201 94 Q HN 0.576 nan 8.270 nan 0.000 0.426 95 L N 3.403 124.370 121.223 -0.427 0.000 2.439 95 L HA 0.052 4.394 4.340 0.004 0.000 0.269 95 L C 1.160 177.944 176.870 -0.143 0.000 1.179 95 L CA -0.132 54.546 54.840 -0.270 0.000 0.828 95 L CB 0.420 42.180 42.059 -0.498 0.000 1.106 95 L HN 0.848 nan 8.230 nan 0.000 0.467 96 D N 0.291 120.704 120.400 0.022 0.000 2.265 96 D HA -0.131 4.511 4.640 0.004 0.000 0.208 96 D C 0.627 176.962 176.300 0.058 0.000 0.977 96 D CA 0.867 54.895 54.000 0.047 0.000 0.871 96 D CB 0.179 41.033 40.800 0.091 0.000 0.925 96 D HN 0.542 nan 8.370 nan 0.000 0.485 97 R N -0.658 119.910 120.500 0.112 0.000 2.733 97 R HA 0.261 4.603 4.340 0.004 0.000 0.272 97 R C -1.426 174.913 176.300 0.064 0.000 1.029 97 R CA -0.845 55.315 56.100 0.101 0.000 0.888 97 R CB 0.699 31.078 30.300 0.132 0.000 1.251 97 R HN -0.030 nan 8.270 nan 0.000 0.464 98 E N 1.006 121.234 120.200 0.047 0.000 2.324 98 E HA 0.308 4.660 4.350 0.004 0.000 0.271 98 E C -0.042 176.611 176.600 0.087 0.000 1.028 98 E CA -0.138 56.262 56.400 -0.001 0.000 0.890 98 E CB 1.186 30.879 29.700 -0.012 0.000 1.004 98 E HN 0.569 nan 8.360 nan 0.000 0.431 99 A N 4.390 127.201 122.820 -0.015 0.000 2.448 99 A HA 0.068 4.391 4.320 0.004 0.000 0.239 99 A C 0.148 177.801 177.584 0.115 0.000 1.080 99 A CA -0.336 51.793 52.037 0.154 0.000 0.779 99 A CB 0.304 19.288 19.000 -0.027 0.000 1.026 99 A HN 0.575 nan 8.150 nan 0.000 0.499 100 N N 0.492 119.283 118.700 0.152 0.000 2.421 100 N HA 0.373 5.115 4.740 0.004 0.000 0.285 100 N C -0.896 174.653 175.510 0.066 0.000 1.027 100 N CA -0.217 52.882 53.050 0.082 0.000 0.918 100 N CB 1.286 39.816 38.487 0.071 0.000 1.152 100 N HN 0.519 nan 8.380 nan 0.000 0.485 101 L N 2.249 123.495 121.223 0.038 0.000 2.295 101 L HA 0.247 4.589 4.340 0.004 0.000 0.288 101 L C 1.290 178.180 176.870 0.033 0.000 1.079 101 L CA -0.247 54.614 54.840 0.036 0.000 0.830 101 L CB 0.088 42.159 42.059 0.020 0.000 1.200 101 L HN 0.578 nan 8.230 nan 0.000 0.438 102 T N -1.542 113.036 114.554 0.040 0.000 2.804 102 T HA 0.227 4.580 4.350 0.004 0.000 0.272 102 T C 1.169 175.882 174.700 0.022 0.000 0.986 102 T CA 0.011 62.128 62.100 0.028 0.000 0.999 102 T CB 1.494 70.380 68.868 0.030 0.000 1.307 102 T HN 0.490 nan 8.240 nan 0.000 0.586 103 S N -0.025 115.680 115.700 0.010 0.000 2.515 103 S HA 0.000 4.473 4.470 0.004 0.000 0.231 103 S C 1.696 176.292 174.600 -0.006 0.000 0.987 103 S CA 0.752 58.950 58.200 -0.004 0.000 0.936 103 S CB -0.718 62.472 63.200 -0.016 0.000 0.766 103 S HN 1.021 nan 8.310 nan 0.000 0.528 104 S N -0.369 115.337 115.700 0.011 0.000 2.629 104 S HA 0.469 4.942 4.470 0.004 0.000 0.236 104 S C -0.069 174.557 174.600 0.044 0.000 1.010 104 S CA -0.449 57.760 58.200 0.016 0.000 0.981 104 S CB 0.444 63.657 63.200 0.021 0.000 0.919 104 S HN 0.212 nan 8.310 nan 0.000 0.514 105 V N 2.627 122.573 119.914 0.053 0.000 2.559 105 V HA 0.583 4.705 4.120 0.004 0.000 0.289 105 V C -0.270 175.873 176.094 0.081 0.000 1.036 105 V CA 0.002 62.351 62.300 0.081 0.000 0.887 105 V CB 1.429 33.316 31.823 0.108 0.000 1.022 105 V HN 0.644 nan 8.190 nan 0.000 0.442 106 T N 2.538 117.155 114.554 0.106 0.000 2.864 106 T HA 0.808 5.160 4.350 0.004 0.000 0.289 106 T C -0.532 174.271 174.700 0.173 0.000 1.082 106 T CA -0.795 61.377 62.100 0.120 0.000 1.009 106 T CB 2.012 70.948 68.868 0.114 0.000 1.234 106 T HN 0.236 nan 8.240 nan 0.000 0.526 107 I N 1.234 121.883 120.570 0.132 0.000 2.428 107 I HA 0.457 4.629 4.170 0.004 0.000 0.296 107 I C -0.672 175.507 176.117 0.103 0.000 0.985 107 I CA -1.105 60.267 61.300 0.119 0.000 1.260 107 I CB 1.598 39.635 38.000 0.061 0.000 1.389 107 I HN 0.491 nan 8.210 nan 0.000 0.484 108 L N 9.271 130.521 121.223 0.047 0.000 2.282 108 L HA 0.615 4.957 4.340 0.004 0.000 0.288 108 L C -2.412 174.392 176.870 -0.111 0.000 1.033 108 L CA -1.727 53.025 54.840 -0.146 0.000 0.807 108 L CB 0.683 42.470 42.059 -0.453 0.000 1.209 108 L HN 0.271 nan 8.230 nan 0.000 0.423 109 P HA 0.250 nan 4.420 nan 0.000 0.274 109 P C -1.088 176.141 177.300 -0.119 0.000 1.237 109 P CA -0.231 62.819 63.100 -0.084 0.000 0.793 109 P CB 0.758 32.417 31.700 -0.069 0.000 0.977 110 L N 1.977 123.141 121.223 -0.097 0.000 2.330 110 L HA 0.519 4.862 4.340 0.004 0.000 0.271 110 L C -2.075 174.713 176.870 -0.136 0.000 1.013 110 L CA -2.302 52.467 54.840 -0.118 0.000 0.816 110 L CB 1.548 43.566 42.059 -0.067 0.000 1.287 110 L HN 0.242 nan 8.230 nan 0.000 0.435 111 P HA 0.269 nan 4.420 nan 0.000 0.276 111 P C -0.646 176.614 177.300 -0.067 0.000 1.252 111 P CA -0.534 62.455 63.100 -0.184 0.000 0.802 111 P CB 0.648 32.130 31.700 -0.364 0.000 1.035 112 L N 0.368 121.575 121.223 -0.027 0.000 2.473 112 L HA 0.117 4.459 4.340 0.004 0.000 0.268 112 L C 1.155 178.034 176.870 0.015 0.000 1.215 112 L CA -0.406 54.432 54.840 -0.003 0.000 0.823 112 L CB -0.157 41.905 42.059 0.004 0.000 1.099 112 L HN 0.420 nan 8.230 nan 0.000 0.483 113 Q N 2.336 122.147 119.800 0.018 0.000 2.308 113 Q HA -0.122 4.221 4.340 0.004 0.000 0.313 113 Q C 0.265 176.277 176.000 0.020 0.000 1.075 113 Q CA 0.699 56.516 55.803 0.023 0.000 0.995 113 Q CB 0.087 28.834 28.738 0.016 0.000 1.107 113 Q HN 0.571 nan 8.270 nan 0.000 0.380 114 N N 0.359 119.072 118.700 0.021 0.000 2.900 114 N HA -0.230 4.513 4.740 0.004 0.000 0.240 114 N C -0.819 174.715 175.510 0.040 0.000 0.953 114 N CA 1.149 54.210 53.050 0.019 0.000 0.950 114 N CB -1.956 36.533 38.487 0.004 0.000 1.102 114 N HN 0.740 nan 8.380 nan 0.000 0.593 115 A N 0.228 123.087 122.820 0.065 0.000 2.429 115 A HA 0.523 4.845 4.320 0.004 0.000 0.242 115 A C 1.040 178.688 177.584 0.106 0.000 1.088 115 A CA 1.016 53.108 52.037 0.090 0.000 0.784 115 A CB 0.304 19.378 19.000 0.124 0.000 1.038 115 A HN 0.488 nan 8.150 nan 0.000 0.501 116 T N -2.267 112.323 114.554 0.059 0.000 2.901 116 T HA 0.619 4.971 4.350 0.004 0.000 0.293 116 T C -0.787 173.846 174.700 -0.112 0.000 1.084 116 T CA -0.601 61.491 62.100 -0.013 0.000 1.008 116 T CB 1.342 70.198 68.868 -0.021 0.000 1.170 116 T HN 1.471 nan 8.240 nan 0.000 0.509 117 V N 1.825 121.617 119.914 -0.203 0.000 2.531 117 V HA 0.495 4.617 4.120 0.004 0.000 0.301 117 V C -0.217 175.784 176.094 -0.156 0.000 1.034 117 V CA -0.797 61.345 62.300 -0.263 0.000 0.865 117 V CB 1.408 32.904 31.823 -0.545 0.000 0.995 117 V HN 1.100 nan 8.190 nan 0.000 0.424 118 E N 5.642 125.776 120.200 -0.110 0.000 2.349 118 E HA 0.623 4.975 4.350 0.004 0.000 0.262 118 E C 0.167 176.720 176.600 -0.079 0.000 1.088 118 E CA -0.459 55.893 56.400 -0.079 0.000 0.899 118 E CB 1.370 31.039 29.700 -0.053 0.000 1.044 118 E HN 0.901 nan 8.360 nan 0.000 0.420 119 A N 0.876 123.659 122.820 -0.062 0.000 2.561 119 A HA 0.366 4.689 4.320 0.004 0.000 0.234 119 A C 1.276 178.830 177.584 -0.050 0.000 1.055 119 A CA 0.690 52.693 52.037 -0.056 0.000 0.756 119 A CB -0.752 18.222 19.000 -0.043 0.000 0.986 119 A HN 1.162 nan 8.150 nan 0.000 0.505 120 G N 1.579 110.350 108.800 -0.049 0.000 2.195 120 G HA2 -0.198 3.764 3.960 0.004 0.000 0.246 120 G HA3 -0.198 3.764 3.960 0.004 0.000 0.246 120 G C 0.466 175.341 174.900 -0.042 0.000 0.984 120 G CA 0.426 45.503 45.100 -0.039 0.000 0.633 120 G HN 1.203 nan 8.290 nan 0.000 0.525 121 T N 1.475 115.994 114.554 -0.059 0.000 2.901 121 T HA 0.522 4.874 4.350 0.004 0.000 0.301 121 T C 0.617 175.283 174.700 -0.057 0.000 1.012 121 T CA 0.042 62.105 62.100 -0.062 0.000 1.135 121 T CB 0.916 69.729 68.868 -0.090 0.000 0.936 121 T HN 0.363 nan 8.240 nan 0.000 0.539 122 R N 1.636 122.114 120.500 -0.037 0.000 2.254 122 R HA 0.521 4.864 4.340 0.004 0.000 0.318 122 R C -0.581 175.706 176.300 -0.022 0.000 1.031 122 R CA -0.131 55.956 56.100 -0.022 0.000 0.905 122 R CB 0.291 30.591 30.300 -0.001 0.000 1.050 122 R HN 0.664 nan 8.270 nan 0.000 0.456 123 c N 0.987 119.570 118.600 -0.028 0.000 3.161 123 c HA 0.563 5.136 4.570 0.004 0.000 0.330 123 c C -0.718 173.376 174.090 0.007 0.000 1.396 123 c CA -0.909 55.402 56.329 -0.030 0.000 1.536 123 c CB 2.239 44.686 42.510 -0.104 0.000 1.978 123 c HN 0.627 nan 8.230 nan 0.000 0.454 124 Q N 0.191 120.002 119.800 0.018 0.000 2.394 124 Q HA 0.777 5.119 4.340 0.004 0.000 0.273 124 Q C -1.584 174.416 176.000 -0.000 0.000 1.089 124 Q CA -0.458 55.388 55.803 0.071 0.000 0.812 124 Q CB 2.739 31.581 28.738 0.173 0.000 1.353 124 Q HN 0.580 nan 8.270 nan 0.000 0.438 125 V N 0.338 120.259 119.914 0.012 0.000 2.808 125 V HA 0.927 5.049 4.120 0.004 0.000 0.308 125 V C -1.875 174.166 176.094 -0.089 0.000 1.099 125 V CA -0.274 62.011 62.300 -0.024 0.000 0.920 125 V CB 1.803 33.668 31.823 0.069 0.000 1.014 125 V HN 0.895 nan 8.190 nan 0.000 0.425 126 A N 3.959 126.639 122.820 -0.234 0.000 2.515 126 A HA 1.093 5.415 4.320 0.004 0.000 0.296 126 A C -0.081 177.335 177.584 -0.280 0.000 1.094 126 A CA -0.076 51.740 52.037 -0.369 0.000 0.718 126 A CB 1.997 20.396 19.000 -1.002 0.000 1.307 126 A HN 2.284 nan 8.150 nan 0.000 0.408 127 G N -1.081 107.522 108.800 -0.328 0.000 2.349 127 G HA2 0.410 4.372 3.960 0.004 0.000 0.294 127 G HA3 0.410 4.372 3.960 0.004 0.000 0.294 127 G C -0.840 173.850 174.900 -0.349 0.000 1.380 127 G CA -0.513 44.419 45.100 -0.280 0.000 0.811 127 G HN 0.723 nan 8.290 nan 0.000 0.519 128 W N 1.128 122.362 121.300 -0.111 0.000 3.223 128 W HA 0.357 5.019 4.660 0.004 0.000 0.389 128 W C 1.157 177.562 176.519 -0.190 0.000 1.118 128 W CA -0.086 57.124 57.345 -0.225 0.000 1.902 128 W CB 0.736 29.885 29.460 -0.519 0.000 1.094 128 W HN 0.778 nan 8.180 nan 0.000 0.666 129 G N 1.452 110.312 108.800 0.100 0.000 2.667 129 G HA2 0.182 4.145 3.960 0.004 0.000 0.250 129 G HA3 0.182 4.145 3.960 0.004 0.000 0.250 129 G C 0.497 175.430 174.900 0.056 0.000 1.212 129 G CA -0.274 44.882 45.100 0.094 0.000 0.874 129 G HN 0.033 nan 8.290 nan 0.000 0.561 130 S N -0.743 114.990 115.700 0.055 0.000 2.606 130 S HA 0.122 4.594 4.470 0.004 0.000 0.257 130 S C 0.668 175.286 174.600 0.029 0.000 1.327 130 S CA -0.099 58.124 58.200 0.039 0.000 0.984 130 S CB 1.167 64.390 63.200 0.039 0.000 0.941 130 S HN 0.568 nan 8.310 nan 0.000 0.576 131 Q N -0.080 119.734 119.800 0.023 0.000 2.219 131 Q HA 0.312 4.655 4.340 0.004 0.000 0.209 131 Q C 0.236 176.246 176.000 0.017 0.000 0.854 131 Q CA -0.130 55.683 55.803 0.016 0.000 0.960 131 Q CB 0.377 29.122 28.738 0.011 0.000 1.116 131 Q HN 0.698 nan 8.270 nan 0.000 0.500 132 R N -1.315 119.198 120.500 0.021 0.000 2.664 132 R HA 0.355 4.698 4.340 0.004 0.000 0.260 132 R C -1.380 174.934 176.300 0.024 0.000 1.062 132 R CA -0.529 55.584 56.100 0.020 0.000 0.902 132 R CB 0.828 31.137 30.300 0.017 0.000 1.258 132 R HN -0.007 nan 8.270 nan 0.000 0.465 133 S N 0.924 116.638 115.700 0.023 0.000 2.563 133 S HA 0.253 4.725 4.470 0.004 0.000 0.294 133 S C 1.351 175.964 174.600 0.022 0.000 1.279 133 S CA 0.574 58.789 58.200 0.025 0.000 1.069 133 S CB 0.708 63.922 63.200 0.023 0.000 0.828 133 S HN 1.219 nan 8.310 nan 0.000 0.497 134 G N 2.268 111.082 108.800 0.024 0.000 2.216 134 G HA2 -0.232 3.730 3.960 0.004 0.000 0.269 134 G HA3 -0.232 3.730 3.960 0.004 0.000 0.269 134 G C 0.534 175.446 174.900 0.021 0.000 0.981 134 G CA 0.314 45.427 45.100 0.021 0.000 0.658 134 G HN 1.204 nan 8.290 nan 0.000 0.539 135 G N -0.466 108.347 108.800 0.022 0.000 2.588 135 G HA2 0.597 4.559 3.960 0.004 0.000 0.278 135 G HA3 0.597 4.559 3.960 0.004 0.000 0.278 135 G C 0.430 175.344 174.900 0.022 0.000 1.307 135 G CA -0.285 44.826 45.100 0.020 0.000 1.016 135 G HN 0.863 nan 8.290 nan 0.000 0.503 136 R N -0.952 119.559 120.500 0.018 0.000 2.531 136 R HA 0.491 4.834 4.340 0.004 0.000 0.273 136 R C 0.037 176.348 176.300 0.018 0.000 1.070 136 R CA -0.753 55.356 56.100 0.016 0.000 1.112 136 R CB 0.671 30.975 30.300 0.007 0.000 1.049 136 R HN 0.284 nan 8.270 nan 0.000 0.508 137 L N 0.696 121.929 121.223 0.017 0.000 2.479 137 L HA 0.059 4.401 4.340 0.004 0.000 0.270 137 L C 0.782 177.654 176.870 0.003 0.000 1.236 137 L CA -0.028 54.820 54.840 0.014 0.000 0.823 137 L CB 0.532 42.586 42.059 -0.009 0.000 1.098 137 L HN 0.683 nan 8.230 nan 0.000 0.500 138 S N -0.115 115.599 115.700 0.024 0.000 2.525 138 S HA 0.255 4.727 4.470 0.004 0.000 0.278 138 S C 0.951 175.569 174.600 0.030 0.000 1.234 138 S CA -0.838 57.383 58.200 0.033 0.000 1.058 138 S CB 1.000 64.233 63.200 0.054 0.000 0.983 138 S HN 0.682 nan 8.310 nan 0.000 0.495 139 R N 2.797 123.230 120.500 -0.113 0.000 2.200 139 R HA 0.162 4.505 4.340 0.004 0.000 0.208 139 R C -0.516 175.583 176.300 -0.335 0.000 1.033 139 R CA 0.503 56.425 56.100 -0.298 0.000 1.000 139 R CB -0.207 29.790 30.300 -0.505 0.000 0.906 139 R HN 0.453 nan 8.270 nan 0.000 0.462 140 F N 1.937 121.906 119.950 0.032 0.000 2.470 140 F HA 0.526 5.056 4.527 0.004 0.000 0.329 140 F C -2.143 173.512 175.800 -0.242 0.000 1.072 140 F CA -3.449 54.444 58.000 -0.177 0.000 0.989 140 F CB 1.175 40.006 39.000 -0.282 0.000 1.193 140 F HN -0.160 nan 8.300 nan 0.000 0.481 141 P HA 0.391 nan 4.420 nan 0.000 0.277 141 P C -1.127 176.078 177.300 -0.157 0.000 1.240 141 P CA -0.537 62.168 63.100 -0.658 0.000 0.798 141 P CB 0.989 32.213 31.700 -0.793 0.000 0.979 142 R N 1.260 121.671 120.500 -0.147 0.000 2.837 142 R HA 0.771 5.113 4.340 0.004 0.000 0.271 142 R C -0.681 175.668 176.300 0.081 0.000 0.993 142 R CA -0.668 55.449 56.100 0.029 0.000 0.931 142 R CB 1.601 31.882 30.300 -0.032 0.000 1.206 142 R HN 0.519 nan 8.270 nan 0.000 0.474 143 F N -1.542 118.367 119.950 -0.068 0.000 2.626 143 F HA 0.806 5.336 4.527 0.004 0.000 0.311 143 F C -1.490 174.297 175.800 -0.022 0.000 1.088 143 F CA -1.297 56.644 58.000 -0.098 0.000 0.949 143 F CB 1.418 40.372 39.000 -0.078 0.000 1.322 143 F HN 0.264 nan 8.300 nan 0.000 0.461 144 V N 2.157 122.083 119.914 0.020 0.000 2.925 144 V HA 0.502 4.624 4.120 0.004 0.000 0.311 144 V C -1.477 174.661 176.094 0.074 0.000 1.104 144 V CA -0.767 61.497 62.300 -0.060 0.000 0.954 144 V CB 2.186 33.976 31.823 -0.056 0.000 1.022 144 V HN 0.879 nan 8.190 nan 0.000 0.427 145 N N 3.587 122.318 118.700 0.052 0.000 2.458 145 N HA 0.523 5.265 4.740 0.004 0.000 0.270 145 N C -0.372 175.158 175.510 0.033 0.000 1.102 145 N CA 0.080 53.175 53.050 0.075 0.000 0.967 145 N CB 1.539 40.065 38.487 0.065 0.000 1.078 145 N HN 0.748 nan 8.380 nan 0.000 0.471 146 V N -0.699 119.227 119.914 0.021 0.000 3.126 146 V HA 0.749 4.872 4.120 0.004 0.000 0.314 146 V C 0.097 176.180 176.094 -0.019 0.000 1.138 146 V CA -0.665 61.636 62.300 0.003 0.000 1.034 146 V CB 2.029 33.855 31.823 0.005 0.000 1.075 146 V HN 0.450 nan 8.190 nan 0.000 0.442 147 T N 1.045 115.585 114.554 -0.024 0.000 2.876 147 T HA 0.590 4.942 4.350 0.004 0.000 0.289 147 T C -0.609 174.058 174.700 -0.055 0.000 1.014 147 T CA -0.337 61.741 62.100 -0.037 0.000 0.986 147 T CB 1.681 70.534 68.868 -0.025 0.000 1.021 147 T HN 0.758 nan 8.240 nan 0.000 0.458 148 V N 4.477 124.348 119.914 -0.072 0.000 2.508 148 V HA 0.278 4.400 4.120 0.004 0.000 0.281 148 V C 1.326 177.379 176.094 -0.069 0.000 1.041 148 V CA -0.419 61.830 62.300 -0.086 0.000 1.016 148 V CB 0.676 32.435 31.823 -0.107 0.000 0.984 148 V HN 1.100 nan 8.190 nan 0.000 0.478 149 T N 4.924 119.434 114.554 -0.074 0.000 2.788 149 T HA 0.439 4.791 4.350 0.004 0.000 0.280 149 T C -2.496 172.168 174.700 -0.060 0.000 0.984 149 T CA -1.673 60.388 62.100 -0.064 0.000 0.972 149 T CB 1.285 70.104 68.868 -0.082 0.000 1.039 149 T HN 0.466 nan 8.240 nan 0.000 0.530 150 P HA 0.289 nan 4.420 nan 0.000 0.278 150 P C 0.687 177.967 177.300 -0.033 0.000 1.238 150 P CA -0.375 62.705 63.100 -0.033 0.000 0.794 150 P CB 0.538 32.227 31.700 -0.020 0.000 0.955 151 E N 1.471 121.657 120.200 -0.023 0.000 2.130 151 E HA -0.235 4.117 4.350 0.004 0.000 0.196 151 E C 1.220 177.823 176.600 0.005 0.000 0.998 151 E CA 1.539 57.932 56.400 -0.012 0.000 0.806 151 E CB -0.213 29.485 29.700 -0.003 0.000 0.738 151 E HN 0.637 nan 8.360 nan 0.000 0.459 152 D N 0.724 121.128 120.400 0.007 0.000 2.263 152 D HA -0.196 4.446 4.640 0.004 0.000 0.208 152 D C 1.527 177.846 176.300 0.032 0.000 0.971 152 D CA 0.771 54.784 54.000 0.022 0.000 0.867 152 D CB -0.132 40.678 40.800 0.018 0.000 0.929 152 D HN 0.158 nan 8.370 nan 0.000 0.492 153 Q N -0.217 119.590 119.800 0.011 0.000 2.432 153 Q HA 0.100 4.442 4.340 0.004 0.000 0.205 153 Q C 1.046 177.054 176.000 0.013 0.000 0.945 153 Q CA 0.036 55.848 55.803 0.015 0.000 0.924 153 Q CB 0.061 28.788 28.738 -0.019 0.000 1.016 153 Q HN 0.352 nan 8.270 nan 0.000 0.503 154 c N 0.592 119.189 118.600 -0.006 0.000 2.824 154 c HA 0.692 5.264 4.570 0.004 0.000 0.405 154 c C -0.361 173.818 174.090 0.148 0.000 2.178 154 c CA -0.630 55.690 56.329 -0.015 0.000 1.755 154 c CB 1.100 43.542 42.510 -0.113 0.000 2.291 154 c HN 0.512 nan 8.230 nan 0.000 0.462 155 R N 0.360 120.982 120.500 0.204 0.000 2.854 155 R HA 0.510 4.853 4.340 0.004 0.000 0.271 155 R C -2.464 173.920 176.300 0.140 0.000 0.994 155 R CA -1.174 55.044 56.100 0.197 0.000 0.945 155 R CB 0.634 31.086 30.300 0.254 0.000 1.194 155 R HN 0.284 nan 8.270 nan 0.000 0.476 156 P HA -0.216 nan 4.420 nan 0.000 0.216 156 P C 0.485 177.841 177.300 0.094 0.000 1.150 156 P CA 1.303 64.450 63.100 0.077 0.000 0.837 156 P CB -0.073 31.658 31.700 0.052 0.000 0.786 157 N N -0.947 117.831 118.700 0.129 0.000 2.443 157 N HA -0.066 4.677 4.740 0.004 0.000 0.184 157 N C 0.300 175.938 175.510 0.213 0.000 1.037 157 N CA 0.526 53.679 53.050 0.170 0.000 0.896 157 N CB 0.040 38.647 38.487 0.200 0.000 0.959 157 N HN 0.179 nan 8.380 nan 0.000 0.442 158 N N -0.387 118.427 118.700 0.191 0.000 2.545 158 N HA 0.311 5.053 4.740 0.004 0.000 0.289 158 N C -1.321 174.252 175.510 0.105 0.000 1.279 158 N CA -0.478 52.681 53.050 0.182 0.000 0.824 158 N CB 2.420 41.045 38.487 0.231 0.000 1.395 158 N HN -0.285 nan 8.380 nan 0.000 0.526 159 V N 0.938 120.909 119.914 0.096 0.000 2.487 159 V HA 0.411 4.533 4.120 0.004 0.000 0.298 159 V C -0.266 175.824 176.094 -0.006 0.000 1.028 159 V CA -0.617 61.699 62.300 0.026 0.000 0.860 159 V CB 1.266 33.102 31.823 0.022 0.000 0.991 159 V HN 0.723 nan 8.190 nan 0.000 0.427 160 c N 3.498 122.017 118.600 -0.135 0.000 2.454 160 c HA 0.952 5.525 4.570 0.004 0.000 0.336 160 c C 0.621 174.645 174.090 -0.110 0.000 1.189 160 c CA -0.418 55.764 56.329 -0.244 0.000 1.877 160 c CB 1.509 43.675 42.510 -0.573 0.000 2.348 160 c HN 1.020 nan 8.230 nan 0.000 0.508 161 T N -0.467 114.067 114.554 -0.033 0.000 2.865 161 T HA 0.925 5.277 4.350 0.004 0.000 0.294 161 T C -0.470 174.233 174.700 0.005 0.000 1.119 161 T CA -0.335 61.762 62.100 -0.004 0.000 1.007 161 T CB 1.950 70.847 68.868 0.049 0.000 1.225 161 T HN 1.274 nan 8.240 nan 0.000 0.515 162 G N -0.423 108.379 108.800 0.004 0.000 2.660 162 G HA2 0.649 4.611 3.960 0.004 0.000 0.290 162 G HA3 0.649 4.611 3.960 0.004 0.000 0.290 162 G C -1.087 173.818 174.900 0.010 0.000 1.432 162 G CA -0.283 44.823 45.100 0.010 0.000 0.807 162 G HN 1.624 nan 8.290 nan 0.000 0.485 163 V N -0.616 119.305 119.914 0.012 0.000 2.513 163 V HA 0.555 4.678 4.120 0.004 0.000 0.299 163 V C 0.906 177.001 176.094 0.003 0.000 1.035 163 V CA -0.855 61.449 62.300 0.007 0.000 0.889 163 V CB 1.587 33.414 31.823 0.007 0.000 0.988 163 V HN 0.542 nan 8.190 nan 0.000 0.440 164 L N 3.529 124.752 121.223 -0.000 0.000 2.131 164 L HA 0.002 4.345 4.340 0.004 0.000 0.210 164 L C 2.061 178.931 176.870 -0.000 0.000 1.092 164 L CA 2.261 57.100 54.840 -0.001 0.000 0.759 164 L CB -1.267 40.791 42.059 -0.002 0.000 0.903 164 L HN 1.185 nan 8.230 nan 0.000 0.435 165 T N -2.706 111.847 114.554 -0.002 0.000 3.092 165 T HA 0.100 4.453 4.350 0.004 0.000 0.374 165 T C 1.637 176.337 174.700 0.001 0.000 1.190 165 T CA -0.332 61.767 62.100 -0.003 0.000 1.021 165 T CB 0.816 69.679 68.868 -0.008 0.000 1.556 165 T HN -0.019 nan 8.240 nan 0.000 0.540 166 R N 0.363 120.863 120.500 -0.000 0.000 1.991 166 R HA 0.345 4.688 4.340 0.004 0.000 0.205 166 R C 0.704 177.007 176.300 0.006 0.000 1.356 166 R CA 0.539 56.641 56.100 0.003 0.000 1.066 166 R CB -1.013 29.288 30.300 0.002 0.000 0.854 166 R HN 0.428 nan 8.270 nan 0.000 0.487 167 R N 0.871 121.373 120.500 0.003 0.000 2.312 167 R HA 0.616 4.958 4.340 0.004 0.000 0.311 167 R C -0.056 176.245 176.300 0.002 0.000 1.004 167 R CA -0.397 55.707 56.100 0.006 0.000 0.902 167 R CB 1.048 31.351 30.300 0.006 0.000 1.073 167 R HN 0.612 nan 8.270 nan 0.000 0.457 168 G N -0.346 108.459 108.800 0.009 0.000 2.596 168 G HA2 0.530 4.492 3.960 0.004 0.000 0.296 168 G HA3 0.530 4.492 3.960 0.004 0.000 0.296 168 G C -0.754 174.162 174.900 0.027 0.000 1.513 168 G CA 0.109 45.214 45.100 0.008 0.000 0.851 168 G HN 0.751 nan 8.290 nan 0.000 0.548 169 G N -0.404 108.416 108.800 0.034 0.000 2.334 169 G HA2 0.466 4.428 3.960 0.004 0.000 0.315 169 G HA3 0.466 4.428 3.960 0.004 0.000 0.315 169 G C -0.121 174.808 174.900 0.048 0.000 1.284 169 G CA -0.177 44.958 45.100 0.059 0.000 0.985 169 G HN 1.913 nan 8.290 nan 0.000 0.504 170 I N -1.987 118.611 120.570 0.045 0.000 2.823 170 I HA 0.776 4.948 4.170 0.004 0.000 0.290 170 I C 0.617 176.750 176.117 0.026 0.000 1.091 170 I CA -0.784 60.534 61.300 0.029 0.000 1.365 170 I CB 1.250 39.239 38.000 -0.019 0.000 1.427 170 I HN 0.875 nan 8.210 nan 0.000 0.583 171 c N 3.239 121.861 118.600 0.037 0.000 3.316 171 c HA 0.403 4.975 4.570 0.004 0.000 0.360 171 c C -0.564 173.562 174.090 0.059 0.000 1.560 171 c CA -0.754 55.601 56.329 0.043 0.000 1.229 171 c CB 1.534 44.067 42.510 0.039 0.000 1.823 171 c HN 1.015 nan 8.230 nan 0.000 0.440 172 N N 0.817 119.554 118.700 0.061 0.000 2.219 172 N HA 0.358 5.100 4.740 0.004 0.000 0.263 172 N C 0.969 176.547 175.510 0.114 0.000 1.269 172 N CA 2.100 55.196 53.050 0.078 0.000 0.831 172 N CB 0.215 38.742 38.487 0.067 0.000 1.059 172 N HN 1.312 nan 8.380 nan 0.000 0.475 173 G N 1.529 110.420 108.800 0.152 0.000 2.241 173 G HA2 -0.273 3.690 3.960 0.004 0.000 0.244 173 G HA3 -0.273 3.690 3.960 0.004 0.000 0.244 173 G C 0.510 175.586 174.900 0.292 0.000 0.998 173 G CA 0.123 45.381 45.100 0.263 0.000 0.621 173 G HN 0.622 nan 8.290 nan 0.000 0.519 174 D N 1.435 121.938 120.400 0.171 0.000 2.340 174 D HA 0.210 4.852 4.640 0.004 0.000 0.220 174 D C 1.718 178.082 176.300 0.108 0.000 1.039 174 D CA 0.824 54.910 54.000 0.144 0.000 0.866 174 D CB -0.175 40.680 40.800 0.092 0.000 0.913 174 D HN 0.627 nan 8.370 nan 0.000 0.523 175 G N -0.189 108.661 108.800 0.083 0.000 2.305 175 G HA2 0.275 4.238 3.960 0.004 0.000 0.243 175 G HA3 0.275 4.238 3.960 0.004 0.000 0.243 175 G C 1.261 176.191 174.900 0.051 0.000 1.288 175 G CA 0.332 45.461 45.100 0.048 0.000 0.901 175 G HN 0.253 nan 8.290 nan 0.000 0.516 176 G N 1.111 109.946 108.800 0.059 0.000 2.184 176 G HA2 -0.276 3.687 3.960 0.004 0.000 0.264 176 G HA3 -0.276 3.687 3.960 0.004 0.000 0.264 176 G C 0.811 175.787 174.900 0.126 0.000 0.975 176 G CA 0.937 46.086 45.100 0.081 0.000 0.642 176 G HN 1.165 nan 8.290 nan 0.000 0.536 177 T N 2.850 117.493 114.554 0.149 0.000 2.898 177 T HA 0.528 4.880 4.350 0.004 0.000 0.301 177 T C -2.095 172.732 174.700 0.212 0.000 1.049 177 T CA -0.683 61.526 62.100 0.182 0.000 1.095 177 T CB 1.245 70.214 68.868 0.169 0.000 0.976 177 T HN 0.154 nan 8.240 nan 0.000 0.539 178 P HA 0.347 nan 4.420 nan 0.000 0.284 178 P C -1.225 176.107 177.300 0.054 0.000 1.258 178 P CA -0.780 62.396 63.100 0.126 0.000 0.824 178 P CB 0.737 32.467 31.700 0.050 0.000 1.038 179 L N 3.319 124.493 121.223 -0.082 0.000 2.272 179 L HA 0.405 4.747 4.340 0.004 0.000 0.289 179 L C -1.018 175.748 176.870 -0.173 0.000 1.032 179 L CA -0.442 54.207 54.840 -0.318 0.000 0.810 179 L CB 1.108 42.670 42.059 -0.828 0.000 1.205 179 L HN 0.038 nan 8.230 nan 0.000 0.422 180 V N 4.771 124.613 119.914 -0.119 0.000 2.409 180 V HA 0.475 4.597 4.120 0.004 0.000 0.291 180 V C -0.628 175.455 176.094 -0.020 0.000 1.020 180 V CA -0.438 61.821 62.300 -0.068 0.000 0.848 180 V CB 1.279 33.074 31.823 -0.047 0.000 0.990 180 V HN 0.915 nan 8.190 nan 0.000 0.430 181 c N 3.275 121.903 118.600 0.047 0.000 2.396 181 c HA 0.551 5.124 4.570 0.004 0.000 0.321 181 c C 0.602 174.751 174.090 0.099 0.000 1.233 181 c CA -0.872 55.493 56.329 0.059 0.000 1.440 181 c CB 0.511 43.020 42.510 -0.002 0.000 2.110 181 c HN 1.045 nan 8.230 nan 0.000 0.473 182 E N 1.224 121.451 120.200 0.046 0.000 2.360 182 E HA -0.213 4.139 4.350 0.004 0.000 0.238 182 E C 1.225 177.842 176.600 0.029 0.000 1.186 182 E CA 0.888 57.312 56.400 0.040 0.000 0.719 182 E CB -1.256 28.474 29.700 0.050 0.000 1.236 182 E HN 1.591 nan 8.360 nan 0.000 0.386 183 G N -0.993 107.815 108.800 0.013 0.000 2.184 183 G HA2 -0.326 3.637 3.960 0.004 0.000 0.264 183 G HA3 -0.326 3.637 3.960 0.004 0.000 0.264 183 G C 0.208 175.064 174.900 -0.073 0.000 0.975 183 G CA 0.706 45.794 45.100 -0.020 0.000 0.642 183 G HN 0.294 nan 8.290 nan 0.000 0.536 184 L N -0.505 120.671 121.223 -0.078 0.000 2.341 184 L HA 0.818 5.161 4.340 0.004 0.000 0.267 184 L C 0.720 177.465 176.870 -0.208 0.000 1.009 184 L CA -0.858 53.876 54.840 -0.177 0.000 0.819 184 L CB 2.131 44.033 42.059 -0.261 0.000 1.323 184 L HN 0.181 nan 8.230 nan 0.000 0.425 185 A N 0.153 122.822 122.820 -0.253 0.000 2.797 185 A HA 0.161 4.483 4.320 0.004 0.000 0.296 185 A C 0.574 178.040 177.584 -0.196 0.000 1.580 185 A CA -0.131 51.787 52.037 -0.199 0.000 1.277 185 A CB -0.757 18.141 19.000 -0.171 0.000 1.101 185 A HN 0.759 nan 8.150 nan 0.000 0.562 186 H N 1.638 120.658 119.070 -0.083 0.000 2.551 186 H HA 0.159 4.717 4.556 0.004 0.000 0.266 186 H C 1.082 176.389 175.328 -0.035 0.000 0.964 186 H CA 1.245 57.261 56.048 -0.054 0.000 1.180 186 H CB 0.810 30.523 29.762 -0.082 0.000 1.408 186 H HN 0.717 nan 8.280 nan 0.000 0.563 187 G N -0.434 108.394 108.800 0.046 0.000 2.684 187 G HA2 0.448 4.410 3.960 0.004 0.000 0.290 187 G HA3 0.448 4.410 3.960 0.004 0.000 0.290 187 G C -1.606 173.391 174.900 0.161 0.000 1.425 187 G CA -0.402 44.758 45.100 0.100 0.000 0.822 187 G HN -0.006 nan 8.290 nan 0.000 0.482 188 V N 0.823 120.895 119.914 0.264 0.000 2.483 188 V HA 0.640 4.763 4.120 0.004 0.000 0.297 188 V C 0.693 176.966 176.094 0.297 0.000 1.027 188 V CA -0.636 61.806 62.300 0.236 0.000 0.855 188 V CB 1.265 33.150 31.823 0.103 0.000 0.995 188 V HN 1.303 nan 8.190 nan 0.000 0.424 189 A N 3.596 126.586 122.820 0.284 0.000 2.545 189 A HA 0.371 4.693 4.320 0.004 0.000 0.253 189 A C 1.211 178.730 177.584 -0.109 0.000 1.074 189 A CA 1.017 52.994 52.037 -0.100 0.000 0.760 189 A CB 0.464 19.389 19.000 -0.125 0.000 1.005 189 A HN 0.913 nan 8.150 nan 0.000 0.506 190 S N 1.847 117.411 115.700 -0.227 0.000 2.694 190 S HA 0.614 5.087 4.470 0.004 0.000 0.225 190 S C 0.186 174.840 174.600 0.089 0.000 1.012 190 S CA 1.006 59.190 58.200 -0.025 0.000 0.896 190 S CB -0.115 63.104 63.200 0.031 0.000 0.838 190 S HN 1.389 nan 8.310 nan 0.000 0.604 191 F N 0.228 120.138 119.950 -0.066 0.000 2.817 191 F HA 0.760 5.289 4.527 0.003 0.000 0.317 191 F C -0.974 174.822 175.800 -0.007 0.000 1.168 191 F CA -0.586 57.382 58.000 -0.053 0.000 0.911 191 F CB 1.186 40.144 39.000 -0.071 0.000 1.337 191 F HN 0.112 nan 8.300 nan 0.000 0.464 192 S N 1.147 117.043 115.700 0.328 0.000 2.537 192 S HA 0.765 5.238 4.470 0.004 0.000 0.270 192 S C -1.878 172.897 174.600 0.291 0.000 1.142 192 S CA -0.908 57.449 58.200 0.263 0.000 0.870 192 S CB 1.585 64.843 63.200 0.098 0.000 1.112 192 S HN 1.225 nan 8.310 nan 0.000 0.466 193 L N 2.085 123.467 121.223 0.265 0.000 2.275 193 L HA 0.961 5.304 4.340 0.004 0.000 0.288 193 L C 1.079 178.013 176.870 0.107 0.000 1.046 193 L CA 0.317 55.251 54.840 0.158 0.000 0.805 193 L CB -0.293 41.832 42.059 0.110 0.000 1.193 193 L HN 1.511 nan 8.230 nan 0.000 0.426 194 G N 2.976 111.818 108.800 0.069 0.000 2.804 194 G HA2 -0.132 3.830 3.960 0.004 0.000 0.230 194 G HA3 -0.132 3.830 3.960 0.004 0.000 0.230 194 G C -2.505 172.426 174.900 0.052 0.000 1.386 194 G CA -0.679 44.451 45.100 0.049 0.000 0.875 194 G HN 0.845 nan 8.290 nan 0.000 0.557 195 P HA 0.081 nan 4.420 nan 0.000 0.261 195 P C 0.950 178.275 177.300 0.041 0.000 1.140 195 P CA 0.441 63.562 63.100 0.036 0.000 0.757 195 P CB -0.471 31.247 31.700 0.029 0.000 0.735 196 c N 3.113 121.735 118.600 0.038 0.000 2.502 196 c HA 0.301 4.873 4.570 0.004 0.000 0.404 196 c C 2.044 176.154 174.090 0.033 0.000 1.409 196 c CA 1.655 58.006 56.329 0.037 0.000 1.648 196 c CB -1.289 41.240 42.510 0.032 0.000 2.571 196 c HN 1.015 nan 8.230 nan 0.000 0.601 197 G N 2.662 111.483 108.800 0.034 0.000 2.279 197 G HA2 -0.260 3.702 3.960 0.004 0.000 0.223 197 G HA3 -0.260 3.702 3.960 0.004 0.000 0.223 197 G C 1.088 176.007 174.900 0.032 0.000 1.015 197 G CA 0.544 45.661 45.100 0.028 0.000 0.621 197 G HN 0.668 nan 8.290 nan 0.000 0.506 198 R N 0.865 121.389 120.500 0.040 0.000 2.082 198 R HA 0.394 4.737 4.340 0.004 0.000 0.228 198 R C 1.667 177.998 176.300 0.051 0.000 1.140 198 R CA 2.737 58.863 56.100 0.044 0.000 0.920 198 R CB -0.516 29.815 30.300 0.052 0.000 0.828 198 R HN 2.004 nan 8.270 nan 0.000 0.430 199 G N -0.764 108.078 108.800 0.070 0.000 2.663 199 G HA2 -0.140 3.822 3.960 0.004 0.000 0.686 199 G HA3 -0.140 3.822 3.960 0.004 0.000 0.686 199 G C -2.660 172.305 174.900 0.108 0.000 1.288 199 G CA -0.541 44.603 45.100 0.074 0.000 0.836 199 G HN 0.350 nan 8.290 nan 0.000 0.584 200 P HA 0.542 nan 4.420 nan 0.000 0.280 200 P C -1.000 176.319 177.300 0.032 0.000 1.272 200 P CA -0.562 62.547 63.100 0.014 0.000 0.819 200 P CB 0.914 32.545 31.700 -0.115 0.000 1.122 201 D N -0.077 120.293 120.400 -0.049 0.000 2.210 201 D HA 0.362 5.005 4.640 0.004 0.000 0.249 201 D C -0.638 175.475 176.300 -0.311 0.000 1.062 201 D CA 0.200 54.143 54.000 -0.094 0.000 0.891 201 D CB 0.268 41.029 40.800 -0.066 0.000 1.186 201 D HN 0.135 nan 8.370 nan 0.000 0.432 202 F N 1.851 121.445 119.950 -0.593 0.000 2.411 202 F HA 0.403 4.932 4.527 0.004 0.000 0.352 202 F C -0.194 175.214 175.800 -0.654 0.000 1.123 202 F CA -0.693 56.917 58.000 -0.649 0.000 1.044 202 F CB 0.580 38.775 39.000 -1.342 0.000 1.135 202 F HN 0.087 nan 8.300 nan 0.000 0.461 203 F N 0.554 120.450 119.950 -0.089 0.000 2.520 203 F HA 0.450 4.979 4.527 0.003 0.000 0.322 203 F C 0.450 176.272 175.800 0.037 0.000 1.103 203 F CA -1.183 56.804 58.000 -0.021 0.000 0.926 203 F CB 1.570 40.559 39.000 -0.019 0.000 1.154 203 F HN 0.226 nan 8.300 nan 0.000 0.453 204 T N 2.302 116.995 114.554 0.232 0.000 2.928 204 T HA 0.061 4.413 4.350 0.004 0.000 0.305 204 T C 0.438 175.281 174.700 0.238 0.000 1.035 204 T CA -0.322 61.902 62.100 0.207 0.000 1.145 204 T CB 0.230 69.152 68.868 0.091 0.000 0.963 204 T HN 0.451 nan 8.240 nan 0.000 0.545 205 R N 3.552 124.226 120.500 0.290 0.000 2.351 205 R HA 0.161 4.503 4.340 0.004 0.000 0.321 205 R C 1.071 177.592 176.300 0.368 0.000 1.182 205 R CA -0.275 55.990 56.100 0.275 0.000 1.011 205 R CB -0.241 30.186 30.300 0.212 0.000 1.048 205 R HN 0.546 nan 8.270 nan 0.000 0.490 206 V N 4.223 124.302 119.914 0.276 0.000 2.282 206 V HA -0.334 3.789 4.120 0.004 0.000 0.249 206 V C 2.330 178.598 176.094 0.290 0.000 1.057 206 V CA 2.328 64.789 62.300 0.267 0.000 1.032 206 V CB -0.659 31.232 31.823 0.113 0.000 0.645 206 V HN 0.913 nan 8.190 nan 0.000 0.447 207 A N -0.403 122.535 122.820 0.197 0.000 2.084 207 A HA -0.172 4.150 4.320 0.004 0.000 0.221 207 A C 2.113 179.753 177.584 0.093 0.000 1.161 207 A CA 1.703 53.818 52.037 0.131 0.000 0.653 207 A CB -0.606 18.475 19.000 0.135 0.000 0.802 207 A HN 0.582 nan 8.150 nan 0.000 0.457 208 L N -2.387 118.883 121.223 0.077 0.000 2.465 208 L HA -0.011 4.331 4.340 0.004 0.000 0.224 208 L C 1.167 177.844 176.870 -0.323 0.000 1.145 208 L CA 0.561 55.295 54.840 -0.177 0.000 0.834 208 L CB -0.211 41.599 42.059 -0.414 0.000 0.944 208 L HN 0.417 nan 8.230 nan 0.000 0.451 209 F N -1.803 118.197 119.950 0.083 0.000 2.682 209 F HA 0.195 4.724 4.527 0.003 0.000 0.308 209 F C 2.087 177.997 175.800 0.183 0.000 1.093 209 F CA -0.399 57.690 58.000 0.148 0.000 1.244 209 F CB -0.094 39.010 39.000 0.174 0.000 1.052 209 F HN -0.182 nan 8.300 nan 0.000 0.573 210 R N 1.682 122.315 120.500 0.222 0.000 2.133 210 R HA -0.204 4.138 4.340 0.004 0.000 0.245 210 R C 1.457 177.819 176.300 0.104 0.000 1.137 210 R CA 2.295 58.473 56.100 0.131 0.000 0.947 210 R CB -0.932 29.407 30.300 0.065 0.000 0.865 210 R HN 0.160 nan 8.270 nan 0.000 0.437 211 D N -1.273 119.189 120.400 0.103 0.000 2.092 211 D HA -0.190 4.452 4.640 0.004 0.000 0.193 211 D C 1.704 178.065 176.300 0.102 0.000 0.994 211 D CA 1.503 55.548 54.000 0.075 0.000 0.828 211 D CB -0.770 40.069 40.800 0.066 0.000 0.963 211 D HN 0.432 nan 8.370 nan 0.000 0.450 212 W N 1.514 122.824 121.300 0.016 0.000 2.363 212 W HA -0.107 4.557 4.660 0.007 0.000 0.296 212 W C 2.030 178.542 176.519 -0.011 0.000 1.212 212 W CA 1.111 58.471 57.345 0.025 0.000 1.260 212 W CB -0.373 29.144 29.460 0.095 0.000 1.131 212 W HN -0.112 nan 8.180 nan 0.000 0.530 213 I N 0.660 121.224 120.570 -0.008 0.000 2.179 213 I HA -0.320 3.852 4.170 0.004 0.000 0.242 213 I C 2.117 177.995 176.117 -0.399 0.000 1.088 213 I CA 1.834 62.944 61.300 -0.316 0.000 1.357 213 I CB -0.634 37.341 38.000 -0.042 0.000 1.051 213 I HN -0.113 nan 8.210 nan 0.000 0.409 214 D N 0.841 121.108 120.400 -0.221 0.000 2.149 214 D HA -0.146 4.496 4.640 0.004 0.000 0.198 214 D C 2.161 178.302 176.300 -0.265 0.000 0.990 214 D CA 1.524 55.396 54.000 -0.214 0.000 0.839 214 D CB -0.471 40.261 40.800 -0.113 0.000 0.948 214 D HN 0.417 nan 8.370 nan 0.000 0.460 215 G N 0.407 109.041 108.800 -0.277 0.000 2.422 215 G HA2 -0.180 3.782 3.960 0.004 0.000 0.218 215 G HA3 -0.180 3.782 3.960 0.004 0.000 0.218 215 G C 1.854 176.526 174.900 -0.379 0.000 1.146 215 G CA 0.690 45.625 45.100 -0.275 0.000 0.769 215 G HN 0.244 nan 8.290 nan 0.000 0.547 216 V N 1.109 120.665 119.914 -0.596 0.000 2.307 216 V HA -0.089 4.033 4.120 0.004 0.000 0.245 216 V C 2.897 178.618 176.094 -0.621 0.000 1.045 216 V CA 1.257 63.172 62.300 -0.642 0.000 1.024 216 V CB -0.513 30.759 31.823 -0.918 0.000 0.651 216 V HN 0.331 nan 8.190 nan 0.000 0.449 217 L N 0.482 121.261 121.223 -0.740 0.000 2.043 217 L HA -0.245 4.097 4.340 0.004 0.000 0.212 217 L C 2.079 178.726 176.870 -0.372 0.000 1.075 217 L CA 2.153 56.540 54.840 -0.756 0.000 0.752 217 L CB -0.872 40.797 42.059 -0.650 0.000 0.891 217 L HN 0.459 nan 8.230 nan 0.000 0.432 218 N N -0.554 117.984 118.700 -0.271 0.000 2.515 218 N HA -0.034 4.709 4.740 0.004 0.000 0.185 218 N C 0.070 175.519 175.510 -0.101 0.000 1.109 218 N CA 0.413 53.376 53.050 -0.145 0.000 0.903 218 N CB 0.135 38.555 38.487 -0.112 0.000 0.969 218 N HN 0.277 nan 8.380 nan 0.000 0.450 219 N N 0.785 119.410 118.700 -0.124 0.000 2.727 219 N HA 0.238 4.981 4.740 0.004 0.000 0.252 219 N C -2.853 172.639 175.510 -0.029 0.000 1.283 219 N CA -0.759 52.251 53.050 -0.067 0.000 0.782 219 N CB 1.963 40.406 38.487 -0.074 0.000 1.199 219 N HN 0.049 nan 8.380 nan 0.000 0.520 220 P HA 0.535 nan 4.420 nan 0.000 0.280 220 P C 0.015 177.347 177.300 0.054 0.000 1.272 220 P CA -0.023 63.145 63.100 0.113 0.000 0.819 220 P CB 1.029 32.836 31.700 0.178 0.000 1.122 221 G N 1.123 109.952 108.800 0.048 0.000 3.326 221 G HA2 -0.002 3.960 3.960 0.004 0.000 0.681 221 G HA3 -0.002 3.960 3.960 0.004 0.000 0.681 221 G C -1.669 173.243 174.900 0.021 0.000 1.255 221 G CA -0.395 44.717 45.100 0.021 0.000 0.976 221 G HN 0.434 nan 8.290 nan 0.000 0.563 222 P HA -0.087 nan 4.420 nan 0.000 0.233 222 P C 1.472 178.784 177.300 0.020 0.000 1.141 222 P CA 3.284 66.391 63.100 0.011 0.000 0.951 222 P CB -0.196 31.508 31.700 0.006 0.000 0.778 223 G N -1.726 107.085 108.800 0.019 0.000 2.466 223 G HA2 0.030 3.993 3.960 0.004 0.000 0.316 223 G HA3 0.030 3.993 3.960 0.004 0.000 0.316 223 G C -2.781 172.131 174.900 0.020 0.000 1.270 223 G CA -0.440 44.673 45.100 0.022 0.000 0.982 223 G HN 0.320 nan 8.290 nan 0.000 0.506 224 P HA 0.571 nan 4.420 nan 0.000 0.268 224 P C 0.183 177.493 177.300 0.018 0.000 1.205 224 P CA 0.786 63.898 63.100 0.020 0.000 0.771 224 P CB 1.055 32.768 31.700 0.022 0.000 0.858 225 A N 0.000 122.829 122.820 0.015 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