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 2qle_1_B DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QVALSKDPNE KRDHMVLLEF VTAAGITH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 4 G C 0.000 175.014 174.900 0.189 0.000 0.946 4 G CA 0.000 45.146 45.100 0.077 0.000 0.502 5 E N 0.559 120.831 120.200 0.120 0.000 2.114 5 E HA -0.187 4.158 4.350 -0.007 0.000 0.199 5 E C 2.156 178.880 176.600 0.206 0.000 1.008 5 E CA 3.047 59.542 56.400 0.159 0.000 0.810 5 E CB -1.366 28.357 29.700 0.039 0.000 0.739 5 E HN 1.075 nan 8.360 nan 0.000 0.456 6 E N 0.321 120.573 120.200 0.087 0.000 2.204 6 E HA 0.067 4.412 4.350 -0.007 0.000 0.195 6 E C 2.111 178.701 176.600 -0.017 0.000 0.990 6 E CA 1.137 57.555 56.400 0.030 0.000 0.821 6 E CB -0.758 28.932 29.700 -0.017 0.000 0.750 6 E HN 0.654 nan 8.360 nan 0.000 0.477 7 L N -1.545 119.626 121.223 -0.086 0.000 2.551 7 L HA 0.117 4.453 4.340 -0.007 0.000 0.228 7 L C 1.205 177.834 176.870 -0.401 0.000 1.153 7 L CA 0.506 55.127 54.840 -0.365 0.000 0.851 7 L CB 0.003 41.623 42.059 -0.733 0.000 0.959 7 L HN 0.271 nan 8.230 nan 0.000 0.451 8 F N -1.513 118.480 119.950 0.072 0.000 2.683 8 F HA 0.060 4.583 4.527 -0.007 0.000 0.306 8 F C 2.201 178.074 175.800 0.121 0.000 1.102 8 F CA 0.122 58.200 58.000 0.129 0.000 1.244 8 F CB -0.202 38.846 39.000 0.079 0.000 1.029 8 F HN -0.005 nan 8.300 nan 0.000 0.545 9 T N -2.626 112.040 114.554 0.187 0.000 2.962 9 T HA 0.182 4.527 4.350 -0.007 0.000 0.270 9 T C 1.245 176.030 174.700 0.141 0.000 1.088 9 T CA 0.851 63.035 62.100 0.141 0.000 1.127 9 T CB -0.249 68.667 68.868 0.080 0.000 0.883 9 T HN 0.198 nan 8.240 nan 0.000 0.493 10 G N 0.319 109.207 108.800 0.147 0.000 3.075 10 G HA2 0.564 4.519 3.960 -0.007 0.000 0.253 10 G HA3 0.564 4.519 3.960 -0.007 0.000 0.253 10 G C -1.134 173.878 174.900 0.187 0.000 1.353 10 G CA -0.791 44.394 45.100 0.143 0.000 1.051 10 G HN 0.195 nan 8.290 nan 0.000 0.553 11 V N 0.341 120.342 119.914 0.144 0.000 2.455 11 V HA 0.335 4.451 4.120 -0.007 0.000 0.273 11 V C -0.037 176.130 176.094 0.122 0.000 1.045 11 V CA -0.210 62.166 62.300 0.125 0.000 0.976 11 V CB 0.942 32.803 31.823 0.063 0.000 0.993 11 V HN 0.362 nan 8.190 nan 0.000 0.475 12 V N 8.462 128.477 119.914 0.168 0.000 2.513 12 V HA 0.433 4.549 4.120 -0.007 0.000 0.299 12 V C -2.181 173.957 176.094 0.073 0.000 1.035 12 V CA -1.959 60.453 62.300 0.187 0.000 0.889 12 V CB 2.152 34.219 31.823 0.406 0.000 0.988 12 V HN 0.726 nan 8.190 nan 0.000 0.440 13 P HA 0.411 nan 4.420 nan 0.000 0.275 13 P C -0.907 176.381 177.300 -0.021 0.000 1.228 13 P CA 0.025 63.116 63.100 -0.015 0.000 0.786 13 P CB 0.904 32.601 31.700 -0.005 0.000 0.927 14 I N 2.183 122.708 120.570 -0.076 0.000 2.608 14 I HA 0.432 4.597 4.170 -0.007 0.000 0.295 14 I C -0.146 175.927 176.117 -0.073 0.000 1.049 14 I CA -0.926 60.338 61.300 -0.060 0.000 1.063 14 I CB 2.018 39.954 38.000 -0.107 0.000 1.248 14 I HN 0.062 nan 8.210 nan 0.000 0.424 15 L N 5.604 126.803 121.223 -0.039 0.000 2.381 15 L HA 0.734 5.070 4.340 -0.007 0.000 0.268 15 L C -1.143 175.735 176.870 0.014 0.000 0.997 15 L CA -0.964 53.854 54.840 -0.036 0.000 0.818 15 L CB 2.453 44.500 42.059 -0.021 0.000 1.310 15 L HN 0.252 nan 8.230 nan 0.000 0.416 16 V N 1.557 121.491 119.914 0.033 0.000 2.709 16 V HA 0.569 4.685 4.120 -0.007 0.000 0.308 16 V C -0.893 175.281 176.094 0.133 0.000 1.062 16 V CA -0.726 61.655 62.300 0.136 0.000 0.901 16 V CB 2.333 34.339 31.823 0.305 0.000 1.003 16 V HN 0.628 nan 8.190 nan 0.000 0.425 17 E N 3.865 124.155 120.200 0.150 0.000 2.275 17 E HA 0.612 4.958 4.350 -0.007 0.000 0.270 17 E C -1.393 175.305 176.600 0.162 0.000 0.882 17 E CA -0.454 56.026 56.400 0.133 0.000 0.758 17 E CB 3.180 32.928 29.700 0.079 0.000 1.195 17 E HN 0.682 nan 8.360 nan 0.000 0.419 18 L N 0.497 121.830 121.223 0.183 0.000 2.408 18 L HA 0.675 5.010 4.340 -0.007 0.000 0.268 18 L C -1.107 175.774 176.870 0.018 0.000 0.986 18 L CA -0.264 54.663 54.840 0.144 0.000 0.820 18 L CB 1.824 44.068 42.059 0.307 0.000 1.303 18 L HN 0.598 nan 8.230 nan 0.000 0.411 19 D N 3.021 123.369 120.400 -0.086 0.000 2.408 19 D HA 0.682 5.317 4.640 -0.007 0.000 0.243 19 D C -0.221 175.860 176.300 -0.364 0.000 1.075 19 D CA 0.148 54.035 54.000 -0.189 0.000 0.832 19 D CB 2.015 42.747 40.800 -0.113 0.000 1.162 19 D HN 0.944 nan 8.370 nan 0.000 0.515 20 G N -0.007 108.346 108.800 -0.745 0.000 2.533 20 G HA2 0.580 4.535 3.960 -0.007 0.000 0.304 20 G HA3 0.580 4.535 3.960 -0.007 0.000 0.304 20 G C -1.565 172.866 174.900 -0.782 0.000 1.263 20 G CA -0.442 44.054 45.100 -1.006 0.000 0.964 20 G HN 0.516 nan 8.290 nan 0.000 0.479 21 D N 0.102 120.277 120.400 -0.375 0.000 2.616 21 D HA 0.384 5.020 4.640 -0.007 0.000 0.238 21 D C -1.373 174.964 176.300 0.061 0.000 1.354 21 D CA -0.257 53.689 54.000 -0.090 0.000 0.970 21 D CB 1.964 42.724 40.800 -0.067 0.000 1.369 21 D HN 0.177 nan 8.370 nan 0.000 0.585 22 V N 4.672 124.719 119.914 0.221 0.000 2.376 22 V HA 0.317 4.433 4.120 -0.007 0.000 0.287 22 V C 0.235 176.486 176.094 0.261 0.000 1.015 22 V CA -0.764 61.654 62.300 0.197 0.000 0.834 22 V CB 1.140 33.012 31.823 0.082 0.000 1.001 22 V HN 0.693 nan 8.190 nan 0.000 0.428 23 N N 4.207 123.057 118.700 0.252 0.000 2.727 23 N HA -0.211 4.525 4.740 -0.007 0.000 0.249 23 N C 1.183 176.776 175.510 0.139 0.000 1.048 23 N CA 1.835 55.030 53.050 0.242 0.000 0.714 23 N CB -0.994 37.681 38.487 0.315 0.000 0.959 23 N HN 1.433 nan 8.380 nan 0.000 0.544 24 G N -2.107 106.737 108.800 0.074 0.000 2.234 24 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.260 24 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.260 24 G C -0.136 174.704 174.900 -0.100 0.000 0.987 24 G CA 0.538 45.610 45.100 -0.047 0.000 0.625 24 G HN 0.714 nan 8.290 nan 0.000 0.532 25 H N 1.479 120.588 119.070 0.065 0.000 2.800 25 H HA 0.539 5.090 4.556 -0.008 0.000 0.291 25 H C 0.290 175.720 175.328 0.170 0.000 1.076 25 H CA 0.398 56.500 56.048 0.089 0.000 1.452 25 H CB 0.825 30.619 29.762 0.054 0.000 1.461 25 H HN 0.196 nan 8.280 nan 0.000 0.488 26 K N 3.893 124.415 120.400 0.203 0.000 2.156 26 K HA 0.535 4.850 4.320 -0.007 0.000 0.271 26 K C -0.713 176.030 176.600 0.238 0.000 0.995 26 K CA -0.798 55.562 56.287 0.121 0.000 0.890 26 K CB 0.541 33.057 32.500 0.026 0.000 1.073 26 K HN 0.607 nan 8.250 nan 0.000 0.454 27 F N -2.056 117.891 119.950 -0.006 0.000 2.686 27 F HA 0.772 5.295 4.527 -0.008 0.000 0.311 27 F C -0.424 175.380 175.800 0.007 0.000 1.128 27 F CA -1.087 56.910 58.000 -0.005 0.000 0.946 27 F CB 1.589 40.564 39.000 -0.041 0.000 1.336 27 F HN 0.439 nan 8.300 nan 0.000 0.457 28 S N 0.852 116.662 115.700 0.183 0.000 2.526 28 S HA 0.879 5.344 4.470 -0.007 0.000 0.293 28 S C -1.822 172.919 174.600 0.236 0.000 1.092 28 S CA -0.499 57.764 58.200 0.104 0.000 0.980 28 S CB 1.757 64.997 63.200 0.067 0.000 1.048 28 S HN 0.712 nan 8.310 nan 0.000 0.483 29 V N 3.111 123.175 119.914 0.250 0.000 2.709 29 V HA 0.619 4.734 4.120 -0.007 0.000 0.308 29 V C -0.363 175.874 176.094 0.239 0.000 1.062 29 V CA -0.617 61.881 62.300 0.330 0.000 0.901 29 V CB 2.197 34.329 31.823 0.515 0.000 1.003 29 V HN 0.863 nan 8.190 nan 0.000 0.425 30 S N 1.995 117.810 115.700 0.192 0.000 2.482 30 S HA 0.879 5.345 4.470 -0.007 0.000 0.303 30 S C 0.102 174.737 174.600 0.057 0.000 1.091 30 S CA -0.385 57.880 58.200 0.109 0.000 1.057 30 S CB 1.826 65.062 63.200 0.060 0.000 1.031 30 S HN 1.135 nan 8.310 nan 0.000 0.485 31 G N 1.006 109.792 108.800 -0.022 0.000 2.612 31 G HA2 0.684 4.640 3.960 -0.007 0.000 0.298 31 G HA3 0.684 4.640 3.960 -0.007 0.000 0.298 31 G C -1.342 173.363 174.900 -0.324 0.000 1.336 31 G CA -0.666 44.219 45.100 -0.357 0.000 0.953 31 G HN 0.683 nan 8.290 nan 0.000 0.482 32 E N -0.949 118.987 120.200 -0.441 0.000 2.392 32 E HA 0.901 5.247 4.350 -0.007 0.000 0.279 32 E C 0.016 176.422 176.600 -0.323 0.000 0.964 32 E CA -0.184 56.044 56.400 -0.285 0.000 0.777 32 E CB 1.481 31.064 29.700 -0.194 0.000 1.249 32 E HN 2.365 nan 8.360 nan 0.000 0.449 33 G N 0.120 108.776 108.800 -0.239 0.000 2.441 33 G HA2 0.482 4.437 3.960 -0.007 0.000 0.225 33 G HA3 0.482 4.437 3.960 -0.007 0.000 0.225 33 G C -1.309 173.469 174.900 -0.203 0.000 1.200 33 G CA -0.052 44.907 45.100 -0.234 0.000 0.947 33 G HN 1.203 nan 8.290 nan 0.000 0.484 34 E N -1.374 118.683 120.200 -0.238 0.000 2.423 34 E HA 0.621 4.967 4.350 -0.007 0.000 0.280 34 E C -0.576 175.784 176.600 -0.401 0.000 1.030 34 E CA -0.852 55.394 56.400 -0.256 0.000 0.812 34 E CB 1.767 31.374 29.700 -0.154 0.000 1.313 34 E HN 1.342 nan 8.360 nan 0.000 0.456 35 G N 0.150 108.616 108.800 -0.558 0.000 2.563 35 G HA2 0.490 4.446 3.960 -0.007 0.000 0.302 35 G HA3 0.490 4.446 3.960 -0.007 0.000 0.302 35 G C -1.640 173.150 174.900 -0.184 0.000 1.301 35 G CA -0.461 44.155 45.100 -0.808 0.000 0.965 35 G HN 0.415 nan 8.290 nan 0.000 0.480 36 D N 0.959 121.395 120.400 0.061 0.000 2.363 36 D HA 0.431 5.066 4.640 -0.007 0.000 0.258 36 D C 1.150 177.675 176.300 0.374 0.000 1.259 36 D CA -0.081 54.086 54.000 0.279 0.000 0.921 36 D CB 1.245 42.194 40.800 0.248 0.000 1.201 36 D HN 0.394 nan 8.370 nan 0.000 0.524 37 A N 1.909 125.021 122.820 0.486 0.000 2.070 37 A HA -0.116 4.199 4.320 -0.007 0.000 0.220 37 A C 1.985 179.686 177.584 0.194 0.000 1.159 37 A CA 1.426 53.685 52.037 0.370 0.000 0.656 37 A CB -0.260 18.938 19.000 0.330 0.000 0.800 37 A HN 0.498 nan 8.150 nan 0.000 0.453 38 T N -1.327 113.301 114.554 0.124 0.000 2.803 38 T HA -0.152 4.193 4.350 -0.007 0.000 0.269 38 T C 1.054 175.518 174.700 -0.392 0.000 1.052 38 T CA 1.811 63.807 62.100 -0.172 0.000 1.136 38 T CB -0.371 68.317 68.868 -0.300 0.000 0.864 38 T HN 0.711 nan 8.240 nan 0.000 0.467 39 Y N -0.455 119.944 120.300 0.166 0.000 2.481 39 Y HA 0.433 4.979 4.550 -0.008 0.000 0.247 39 Y C 1.713 177.762 175.900 0.248 0.000 1.151 39 Y CA -0.394 57.820 58.100 0.190 0.000 1.238 39 Y CB 0.287 38.884 38.460 0.229 0.000 1.179 39 Y HN 0.211 nan 8.280 nan 0.000 0.524 40 G N 1.468 110.447 108.800 0.299 0.000 2.198 40 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.260 40 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.260 40 G C 0.074 175.138 174.900 0.273 0.000 1.025 40 G CA 0.322 45.584 45.100 0.270 0.000 0.769 40 G HN 0.347 nan 8.290 nan 0.000 0.507 41 K N -0.288 120.241 120.400 0.215 0.000 2.185 41 K HA 0.759 5.075 4.320 -0.007 0.000 0.269 41 K C 0.025 176.541 176.600 -0.140 0.000 0.987 41 K CA -0.773 55.484 56.287 -0.051 0.000 0.865 41 K CB 0.622 33.105 32.500 -0.028 0.000 1.090 41 K HN 0.177 nan 8.250 nan 0.000 0.450 42 L N 2.672 123.749 121.223 -0.244 0.000 2.381 42 L HA 0.486 4.821 4.340 -0.007 0.000 0.268 42 L C -0.814 175.906 176.870 -0.250 0.000 0.997 42 L CA -0.739 53.951 54.840 -0.250 0.000 0.818 42 L CB 2.567 44.526 42.059 -0.165 0.000 1.310 42 L HN 0.637 nan 8.230 nan 0.000 0.416 43 T N 3.997 118.407 114.554 -0.240 0.000 2.949 43 T HA 0.696 5.041 4.350 -0.007 0.000 0.300 43 T C -0.656 173.911 174.700 -0.222 0.000 0.988 43 T CA -0.372 61.603 62.100 -0.209 0.000 0.993 43 T CB 1.063 69.814 68.868 -0.195 0.000 0.984 43 T HN 0.256 nan 8.240 nan 0.000 0.442 44 L N 2.295 123.386 121.223 -0.220 0.000 2.376 44 L HA 0.715 5.050 4.340 -0.007 0.000 0.258 44 L C -0.596 176.000 176.870 -0.456 0.000 1.013 44 L CA -1.070 53.540 54.840 -0.383 0.000 0.822 44 L CB 2.761 44.584 42.059 -0.393 0.000 1.388 44 L HN 0.383 nan 8.230 nan 0.000 0.413 45 K N 1.257 121.239 120.400 -0.696 0.000 2.482 45 K HA 0.669 4.984 4.320 -0.007 0.000 0.251 45 K C -1.943 174.152 176.600 -0.842 0.000 0.936 45 K CA -0.409 55.554 56.287 -0.539 0.000 0.791 45 K CB 1.588 33.916 32.500 -0.287 0.000 1.213 45 K HN 0.326 nan 8.250 nan 0.000 0.428 46 F N 3.864 123.672 119.950 -0.237 0.000 2.522 46 F HA 0.572 5.095 4.527 -0.007 0.000 0.324 46 F C -0.144 175.582 175.800 -0.124 0.000 1.077 46 F CA -0.847 57.003 58.000 -0.249 0.000 0.944 46 F CB 1.626 40.379 39.000 -0.412 0.000 1.175 46 F HN 0.233 nan 8.300 nan 0.000 0.468 47 I N 1.968 122.666 120.570 0.213 0.000 2.533 47 I HA 0.265 4.431 4.170 -0.007 0.000 0.290 47 I C -1.029 175.339 176.117 0.418 0.000 1.056 47 I CA -0.695 60.770 61.300 0.274 0.000 1.057 47 I CB 1.944 40.016 38.000 0.120 0.000 1.240 47 I HN 0.615 nan 8.210 nan 0.000 0.423 48 C N 4.863 124.482 119.300 0.533 0.000 2.482 48 C HA 0.279 4.735 4.460 -0.007 0.000 0.378 48 C C 1.743 176.881 174.990 0.248 0.000 1.284 48 C CA -0.013 59.238 59.018 0.389 0.000 1.826 48 C CB -0.471 27.457 27.740 0.314 0.000 2.473 48 C HN 0.956 nan 8.230 nan 0.000 0.562 49 T N 0.628 115.300 114.554 0.197 0.000 3.107 49 T HA -0.000 4.345 4.350 -0.007 0.000 0.249 49 T C 1.045 175.811 174.700 0.111 0.000 1.096 49 T CA 0.912 63.091 62.100 0.132 0.000 1.012 49 T CB -0.392 68.538 68.868 0.103 0.000 0.977 49 T HN 0.859 nan 8.240 nan 0.000 0.527 50 T N -1.740 112.891 114.554 0.129 0.000 3.176 50 T HA 0.622 4.967 4.350 -0.007 0.000 0.263 50 T C 1.220 175.975 174.700 0.092 0.000 1.021 50 T CA 0.064 62.228 62.100 0.108 0.000 0.905 50 T CB -0.058 68.888 68.868 0.130 0.000 1.057 50 T HN 0.847 nan 8.240 nan 0.000 0.558 51 G N 1.996 110.852 108.800 0.092 0.000 2.501 51 G HA2 -0.127 3.828 3.960 -0.007 0.000 0.213 51 G HA3 -0.127 3.828 3.960 -0.007 0.000 0.213 51 G C -0.689 174.251 174.900 0.065 0.000 1.158 51 G CA -0.446 44.696 45.100 0.070 0.000 1.079 51 G HN 0.708 nan 8.290 nan 0.000 0.586 52 K N 0.317 120.731 120.400 0.024 0.000 2.298 52 K HA 0.573 4.889 4.320 -0.007 0.000 0.280 52 K C 0.109 176.650 176.600 -0.098 0.000 1.032 52 K CA -0.656 55.620 56.287 -0.019 0.000 0.958 52 K CB 0.993 33.458 32.500 -0.058 0.000 0.978 52 K HN 0.731 nan 8.250 nan 0.000 0.472 53 L N 7.124 128.237 121.223 -0.183 0.000 2.410 53 L HA 0.218 4.553 4.340 -0.007 0.000 0.273 53 L C -1.821 174.798 176.870 -0.419 0.000 1.144 53 L CA -1.447 53.123 54.840 -0.449 0.000 0.863 53 L CB 0.959 42.534 42.059 -0.808 0.000 1.140 53 L HN 0.719 nan 8.230 nan 0.000 0.463 54 P HA -0.015 nan 4.420 nan 0.000 0.241 54 P C -0.308 176.709 177.300 -0.471 0.000 1.191 54 P CA 0.591 63.436 63.100 -0.426 0.000 0.771 54 P CB -0.003 31.407 31.700 -0.483 0.000 0.929 55 V N -5.448 114.115 119.914 -0.586 0.000 3.074 55 V HA 0.701 4.816 4.120 -0.007 0.000 0.314 55 V C -3.142 172.730 176.094 -0.371 0.000 1.117 55 V CA -3.430 58.520 62.300 -0.584 0.000 1.014 55 V CB 1.382 32.864 31.823 -0.570 0.000 1.057 55 V HN -0.356 nan 8.190 nan 0.000 0.438 56 P HA 0.184 nan 4.420 nan 0.000 0.271 56 P C -0.077 177.207 177.300 -0.027 0.000 1.220 56 P CA 0.239 63.314 63.100 -0.042 0.000 0.768 56 P CB 0.366 32.041 31.700 -0.042 0.000 0.848 57 W N 4.864 126.251 121.300 0.145 0.000 2.290 57 W HA -0.187 4.469 4.660 -0.008 0.000 0.318 57 W C -0.623 176.005 176.519 0.182 0.000 1.248 57 W CA 1.682 59.146 57.345 0.197 0.000 1.263 57 W CB -2.586 27.073 29.460 0.332 0.000 1.147 57 W HN 0.544 nan 8.180 nan 0.000 0.494 58 P HA -0.179 nan 4.420 nan 0.000 0.221 58 P C 1.516 179.069 177.300 0.422 0.000 1.145 58 P CA 2.637 65.999 63.100 0.436 0.000 0.795 58 P CB -0.572 31.383 31.700 0.425 0.000 0.775 59 T N -3.964 110.686 114.554 0.160 0.000 3.113 59 T HA -0.007 4.339 4.350 -0.007 0.000 0.263 59 T C 1.335 176.241 174.700 0.343 0.000 1.143 59 T CA 0.790 63.023 62.100 0.222 0.000 1.090 59 T CB -0.853 68.057 68.868 0.071 0.000 0.922 59 T HN 0.100 nan 8.240 nan 0.000 0.521 60 L N 0.055 121.352 121.223 0.124 0.000 2.766 60 L HA 0.315 4.651 4.340 -0.007 0.000 0.242 60 L C 2.250 178.933 176.870 -0.312 0.000 1.136 60 L CA -0.180 54.523 54.840 -0.229 0.000 0.933 60 L CB 0.155 41.791 42.059 -0.705 0.000 1.241 60 L HN 0.086 nan 8.230 nan 0.000 0.522 61 V N 0.774 120.719 119.914 0.051 0.000 2.252 61 V HA -0.335 3.780 4.120 -0.007 0.000 0.249 61 V C 2.778 178.889 176.094 0.029 0.000 1.056 61 V CA 2.876 65.192 62.300 0.026 0.000 1.022 61 V CB -0.711 31.020 31.823 -0.153 0.000 0.641 61 V HN 0.699 nan 8.190 nan 0.000 0.445 62 T N -3.585 111.059 114.554 0.151 0.000 2.881 62 T HA -0.190 4.156 4.350 -0.007 0.000 0.270 62 T C 1.696 176.493 174.700 0.163 0.000 1.068 62 T CA 1.904 64.120 62.100 0.193 0.000 1.131 62 T CB -0.561 68.536 68.868 0.382 0.000 0.871 62 T HN 0.463 nan 8.240 nan 0.000 0.479 63 T N 1.277 115.859 114.554 0.047 0.000 2.857 63 T HA 0.217 4.563 4.350 -0.007 0.000 0.266 63 T C 0.446 175.173 174.700 0.045 0.000 1.048 63 T CA 0.404 62.497 62.100 -0.012 0.000 1.139 63 T CB -0.339 68.421 68.868 -0.181 0.000 0.874 63 T HN 0.289 nan 8.240 nan 0.000 0.455 69 Q N 0.363 120.098 119.800 -0.108 0.000 2.541 69 Q HA -0.056 4.279 4.340 -0.007 0.000 0.215 69 Q C 1.981 177.664 176.000 -0.529 0.000 0.977 69 Q CA 1.595 57.093 55.803 -0.508 0.000 0.934 69 Q CB -0.083 27.976 28.738 -1.132 0.000 0.988 69 Q HN 1.109 nan 8.270 nan 0.000 0.521 70 C N -1.573 117.583 119.300 -0.240 0.000 2.472 70 C HA 0.052 4.508 4.460 -0.007 0.000 0.278 70 C C 1.529 176.156 174.990 -0.604 0.000 1.447 70 C CA -0.396 58.427 59.018 -0.325 0.000 1.773 70 C CB -1.308 26.213 27.740 -0.366 0.000 1.793 70 C HN 0.260 nan 8.230 nan 0.000 0.544 71 F N 2.001 121.896 119.950 -0.091 0.000 2.765 71 F HA 0.206 4.729 4.527 -0.008 0.000 0.302 71 F C 1.572 177.381 175.800 0.015 0.000 1.111 71 F CA -0.034 57.960 58.000 -0.009 0.000 1.359 71 F CB -0.493 38.549 39.000 0.070 0.000 1.097 71 F HN 0.030 nan 8.300 nan 0.000 0.577 72 S N 0.640 116.408 115.700 0.113 0.000 2.573 72 S HA 0.115 4.581 4.470 -0.007 0.000 0.277 72 S C 0.470 175.160 174.600 0.150 0.000 1.346 72 S CA -0.557 57.709 58.200 0.111 0.000 1.034 72 S CB 0.584 63.838 63.200 0.091 0.000 0.879 72 S HN 0.266 nan 8.310 nan 0.000 0.528 73 R N 1.525 122.064 120.500 0.065 0.000 2.196 73 R HA 0.224 4.560 4.340 -0.007 0.000 0.340 73 R C -1.702 174.567 176.300 -0.052 0.000 1.043 73 R CA -0.172 55.960 56.100 0.053 0.000 0.883 73 R CB 0.106 30.424 30.300 0.031 0.000 1.078 73 R HN 0.567 nan 8.270 nan 0.000 0.462 74 Y N 6.053 126.333 120.300 -0.033 0.000 2.353 74 Y HA 0.323 4.869 4.550 -0.008 0.000 0.340 74 Y C -1.731 174.102 175.900 -0.112 0.000 0.972 74 Y CA -2.278 55.778 58.100 -0.074 0.000 1.157 74 Y CB 1.419 39.842 38.460 -0.063 0.000 1.157 74 Y HN 0.609 nan 8.280 nan 0.000 0.495 75 P HA -0.036 nan 4.420 nan 0.000 0.269 75 P C 0.495 177.723 177.300 -0.120 0.000 1.215 75 P CA 0.155 63.186 63.100 -0.116 0.000 0.780 75 P CB 0.902 32.461 31.700 -0.235 0.000 0.898 76 D N 1.139 121.523 120.400 -0.027 0.000 2.133 76 D HA -0.277 4.359 4.640 -0.007 0.000 0.192 76 D C 1.514 177.801 176.300 -0.020 0.000 1.001 76 D CA 1.521 55.521 54.000 -0.000 0.000 0.844 76 D CB -0.273 40.554 40.800 0.045 0.000 0.944 76 D HN 0.578 nan 8.370 nan 0.000 0.447 77 H N -0.630 118.445 119.070 0.009 0.000 2.561 77 H HA -0.012 4.539 4.556 -0.008 0.000 0.278 77 H C 1.180 176.522 175.328 0.024 0.000 1.014 77 H CA 0.671 56.721 56.048 0.004 0.000 1.211 77 H CB -0.357 29.399 29.762 -0.011 0.000 1.365 77 H HN 0.344 nan 8.280 nan 0.000 0.594 78 M N 0.155 119.547 119.600 -0.346 0.000 2.313 78 M HA 0.127 4.602 4.480 -0.007 0.000 0.273 78 M C 2.327 178.662 176.300 0.058 0.000 1.049 78 M CA 0.444 55.699 55.300 -0.075 0.000 1.004 78 M CB 0.807 33.308 32.600 -0.165 0.000 1.461 78 M HN 0.311 nan 8.290 nan 0.000 0.514 79 K N 1.726 122.111 120.400 -0.026 0.000 2.293 79 K HA -0.178 4.137 4.320 -0.007 0.000 0.204 79 K C 1.697 178.191 176.600 -0.178 0.000 1.045 79 K CA 2.143 58.385 56.287 -0.075 0.000 0.933 79 K CB -1.173 31.292 32.500 -0.057 0.000 0.736 79 K HN 0.707 nan 8.250 nan 0.000 0.463 80 R N -0.761 119.600 120.500 -0.233 0.000 2.319 80 R HA 0.059 4.395 4.340 -0.007 0.000 0.204 80 R C 0.724 176.707 176.300 -0.529 0.000 0.954 80 R CA 0.674 56.554 56.100 -0.366 0.000 1.066 80 R CB -0.185 29.891 30.300 -0.374 0.000 0.991 80 R HN 0.603 nan 8.270 nan 0.000 0.486 81 H N -0.467 118.475 119.070 -0.213 0.000 2.592 81 H HA 0.118 4.670 4.556 -0.007 0.000 0.279 81 H C -0.553 174.550 175.328 -0.375 0.000 1.089 81 H CA -0.392 55.515 56.048 -0.236 0.000 1.150 81 H CB 0.547 30.123 29.762 -0.310 0.000 1.575 81 H HN 0.211 nan 8.280 nan 0.000 0.547 82 D N 1.024 121.106 120.400 -0.531 0.000 2.494 82 D HA -0.043 4.593 4.640 -0.007 0.000 0.217 82 D C 0.973 177.021 176.300 -0.420 0.000 1.153 82 D CA -0.509 52.964 54.000 -0.879 0.000 0.954 82 D CB -0.286 39.885 40.800 -1.049 0.000 1.034 82 D HN 0.123 nan 8.370 nan 0.000 0.518 83 F N 3.584 123.231 119.950 -0.505 0.000 2.146 83 F HA -0.143 4.380 4.527 -0.006 0.000 0.298 83 F C 1.208 176.744 175.800 -0.440 0.000 1.096 83 F CA 1.286 59.000 58.000 -0.477 0.000 1.275 83 F CB -0.161 38.481 39.000 -0.596 0.000 1.008 83 F HN 0.201 nan 8.300 nan 0.000 0.480 84 F N 1.314 121.239 119.950 -0.042 0.000 2.065 84 F HA -0.198 4.324 4.527 -0.008 0.000 0.298 84 F C 2.382 178.106 175.800 -0.126 0.000 1.112 84 F CA 1.867 59.806 58.000 -0.100 0.000 1.212 84 F CB -1.247 37.766 39.000 0.023 0.000 0.975 84 F HN -0.123 nan 8.300 nan 0.000 0.476 85 K N 0.129 120.487 120.400 -0.071 0.000 2.148 85 K HA -0.109 4.207 4.320 -0.007 0.000 0.204 85 K C 2.332 178.906 176.600 -0.044 0.000 1.050 85 K CA 1.368 57.585 56.287 -0.117 0.000 0.942 85 K CB -0.456 31.895 32.500 -0.249 0.000 0.724 85 K HN 0.324 nan 8.250 nan 0.000 0.446 86 S N 1.100 116.687 115.700 -0.188 0.000 2.419 86 S HA -0.105 4.360 4.470 -0.007 0.000 0.233 86 S C 2.061 176.551 174.600 -0.184 0.000 1.016 86 S CA 1.035 59.121 58.200 -0.191 0.000 0.974 86 S CB -0.104 62.955 63.200 -0.235 0.000 0.786 86 S HN 0.284 nan 8.310 nan 0.000 0.492 87 A N 1.082 123.751 122.820 -0.251 0.000 2.169 87 A HA 0.388 4.703 4.320 -0.007 0.000 0.212 87 A C 1.044 178.649 177.584 0.035 0.000 1.153 87 A CA 0.186 52.134 52.037 -0.148 0.000 0.756 87 A CB -0.321 18.569 19.000 -0.184 0.000 0.813 87 A HN 0.532 nan 8.150 nan 0.000 0.471 88 M N 0.085 119.753 119.600 0.114 0.000 2.255 88 M HA 0.218 4.693 4.480 -0.007 0.000 0.336 88 M C -1.676 174.675 176.300 0.085 0.000 1.135 88 M CA -2.161 53.265 55.300 0.211 0.000 1.145 88 M CB 0.197 33.073 32.600 0.460 0.000 1.473 88 M HN -0.005 nan 8.290 nan 0.000 0.462 89 P HA 0.054 nan 4.420 nan 0.000 0.251 89 P C 0.731 178.124 177.300 0.154 0.000 1.223 89 P CA 0.511 63.684 63.100 0.122 0.000 0.796 89 P CB 0.247 31.888 31.700 -0.098 0.000 1.068 90 E N -0.096 120.154 120.200 0.084 0.000 2.204 90 E HA 0.183 4.529 4.350 -0.007 0.000 0.195 90 E C 1.370 178.017 176.600 0.078 0.000 0.990 90 E CA 0.849 57.292 56.400 0.072 0.000 0.821 90 E CB -1.083 28.645 29.700 0.047 0.000 0.750 90 E HN 0.636 nan 8.360 nan 0.000 0.477 91 G N 0.030 108.885 108.800 0.093 0.000 2.627 91 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.214 91 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.214 91 G C -0.528 174.454 174.900 0.136 0.000 1.331 91 G CA -0.285 44.838 45.100 0.038 0.000 0.891 91 G HN 0.718 nan 8.290 nan 0.000 0.539 92 Y N -3.556 116.825 120.300 0.136 0.000 2.597 92 Y HA 0.753 5.298 4.550 -0.007 0.000 0.340 92 Y C -0.228 175.783 175.900 0.184 0.000 1.097 92 Y CA -1.519 56.695 58.100 0.190 0.000 1.037 92 Y CB 1.064 39.718 38.460 0.322 0.000 1.305 92 Y HN 0.752 nan 8.280 nan 0.000 0.463 93 V N 2.566 122.722 119.914 0.404 0.000 2.481 93 V HA 0.398 4.513 4.120 -0.007 0.000 0.286 93 V C -0.575 175.751 176.094 0.387 0.000 1.042 93 V CA -0.466 62.009 62.300 0.291 0.000 0.928 93 V CB 1.346 33.286 31.823 0.194 0.000 0.986 93 V HN 0.835 nan 8.190 nan 0.000 0.462 94 Q N 3.800 123.805 119.800 0.342 0.000 2.325 94 Q HA 0.524 4.860 4.340 -0.007 0.000 0.270 94 Q C -1.019 175.104 176.000 0.206 0.000 1.020 94 Q CA -0.507 55.492 55.803 0.326 0.000 0.785 94 Q CB 1.704 30.697 28.738 0.425 0.000 1.259 94 Q HN 0.814 nan 8.270 nan 0.000 0.452 95 E N 3.072 123.367 120.200 0.159 0.000 2.256 95 E HA 0.613 4.959 4.350 -0.007 0.000 0.267 95 E C -0.954 175.704 176.600 0.097 0.000 0.892 95 E CA -0.895 55.572 56.400 0.111 0.000 0.775 95 E CB 2.212 31.965 29.700 0.089 0.000 1.207 95 E HN 0.454 nan 8.360 nan 0.000 0.420 96 R N 0.575 121.113 120.500 0.063 0.000 2.817 96 R HA 0.568 4.903 4.340 -0.007 0.000 0.268 96 R C -1.122 175.156 176.300 -0.036 0.000 1.027 96 R CA -0.866 55.253 56.100 0.032 0.000 0.928 96 R CB 2.474 32.787 30.300 0.022 0.000 1.228 96 R HN 0.412 nan 8.270 nan 0.000 0.469 97 T N 1.662 116.155 114.554 -0.101 0.000 2.881 97 T HA 0.545 4.890 4.350 -0.007 0.000 0.290 97 T C -0.475 173.962 174.700 -0.440 0.000 1.000 97 T CA -0.505 61.415 62.100 -0.300 0.000 0.978 97 T CB 1.200 69.805 68.868 -0.439 0.000 0.997 97 T HN 0.296 nan 8.240 nan 0.000 0.443 98 I N 3.395 123.623 120.570 -0.570 0.000 2.382 98 I HA 0.435 4.600 4.170 -0.007 0.000 0.286 98 I C -1.036 174.619 176.117 -0.770 0.000 1.002 98 I CA -0.731 60.129 61.300 -0.732 0.000 1.135 98 I CB 1.156 38.670 38.000 -0.809 0.000 1.288 98 I HN 0.526 nan 8.210 nan 0.000 0.448 99 F N 5.842 125.589 119.950 -0.338 0.000 2.404 99 F HA 0.433 4.957 4.527 -0.004 0.000 0.354 99 F C -0.164 175.444 175.800 -0.319 0.000 1.122 99 F CA -0.449 57.418 58.000 -0.221 0.000 1.080 99 F CB 0.820 39.768 39.000 -0.086 0.000 1.131 99 F HN 0.223 nan 8.300 nan 0.000 0.471 100 F N 3.163 123.108 119.950 -0.009 0.000 2.391 100 F HA 0.275 4.797 4.527 -0.008 0.000 0.359 100 F C 0.648 176.451 175.800 0.006 0.000 1.122 100 F CA -0.873 57.123 58.000 -0.008 0.000 1.120 100 F CB 0.953 39.931 39.000 -0.037 0.000 1.142 100 F HN 0.367 nan 8.300 nan 0.000 0.483 101 K N 3.813 124.313 120.400 0.167 0.000 2.550 101 K HA -0.110 4.206 4.320 -0.007 0.000 0.280 101 K C 0.271 176.919 176.600 0.079 0.000 0.987 101 K CA 0.533 56.878 56.287 0.096 0.000 1.048 101 K CB 0.210 32.755 32.500 0.075 0.000 0.879 101 K HN 0.718 nan 8.250 nan 0.000 0.491 102 D N 1.554 121.976 120.400 0.036 0.000 2.882 102 D HA -0.233 4.403 4.640 -0.007 0.000 0.229 102 D C -0.316 175.985 176.300 0.003 0.000 1.167 102 D CA 1.337 55.345 54.000 0.014 0.000 0.759 102 D CB -0.452 40.359 40.800 0.019 0.000 1.088 102 D HN 0.651 nan 8.370 nan 0.000 0.425 103 D N -1.934 118.461 120.400 -0.008 0.000 3.009 103 D HA 0.553 5.189 4.640 -0.007 0.000 0.318 103 D C 0.626 176.758 176.300 -0.281 0.000 1.273 103 D CA 0.186 54.131 54.000 -0.091 0.000 1.001 103 D CB 0.853 41.649 40.800 -0.007 0.000 1.411 103 D HN 0.004 nan 8.370 nan 0.000 0.577 104 G N -0.761 107.538 108.800 -0.836 0.000 2.508 104 G HA2 0.494 4.449 3.960 -0.007 0.000 0.278 104 G HA3 0.494 4.449 3.960 -0.007 0.000 0.278 104 G C -0.531 173.820 174.900 -0.915 0.000 1.389 104 G CA -0.296 44.004 45.100 -1.333 0.000 1.050 104 G HN 0.646 nan 8.290 nan 0.000 0.522 105 N N -2.781 115.574 118.700 -0.575 0.000 2.242 105 N HA 0.465 5.201 4.740 -0.007 0.000 0.292 105 N C -1.763 173.929 175.510 0.304 0.000 1.125 105 N CA -0.816 52.191 53.050 -0.072 0.000 0.783 105 N CB 1.646 39.997 38.487 -0.226 0.000 1.558 105 N HN 0.320 nan 8.380 nan 0.000 0.472 106 Y N 0.249 120.654 120.300 0.175 0.000 2.387 106 Y HA 0.533 5.080 4.550 -0.006 0.000 0.330 106 Y C 0.141 175.996 175.900 -0.076 0.000 1.133 106 Y CA -0.948 57.221 58.100 0.116 0.000 1.152 106 Y CB 1.484 40.016 38.460 0.120 0.000 1.215 106 Y HN 0.398 nan 8.280 nan 0.000 0.466 107 K N 1.520 121.984 120.400 0.107 0.000 2.397 107 K HA 0.596 4.912 4.320 -0.007 0.000 0.253 107 K C -0.815 175.791 176.600 0.010 0.000 0.932 107 K CA -0.724 55.566 56.287 0.005 0.000 0.795 107 K CB 2.382 34.878 32.500 -0.006 0.000 1.159 107 K HN 0.787 nan 8.250 nan 0.000 0.424 108 T N -0.545 114.013 114.554 0.007 0.000 2.906 108 T HA 0.570 4.915 4.350 -0.007 0.000 0.295 108 T C -0.750 173.968 174.700 0.030 0.000 1.075 108 T CA -1.032 61.072 62.100 0.006 0.000 1.005 108 T CB 2.317 71.192 68.868 0.012 0.000 1.136 108 T HN 0.599 nan 8.240 nan 0.000 0.498 109 R N 0.725 121.245 120.500 0.032 0.000 2.533 109 R HA 0.715 5.050 4.340 -0.007 0.000 0.288 109 R C -1.689 174.650 176.300 0.065 0.000 1.039 109 R CA -0.624 55.510 56.100 0.057 0.000 0.909 109 R CB 1.678 32.006 30.300 0.048 0.000 1.195 109 R HN 1.062 nan 8.270 nan 0.000 0.438 110 A N 3.439 126.318 122.820 0.098 0.000 2.469 110 A HA 0.565 4.880 4.320 -0.007 0.000 0.299 110 A C -1.294 176.349 177.584 0.097 0.000 1.098 110 A CA -0.775 51.320 52.037 0.097 0.000 0.737 110 A CB 1.830 20.904 19.000 0.123 0.000 1.312 110 A HN 0.761 nan 8.150 nan 0.000 0.414 111 E N 0.570 120.805 120.200 0.057 0.000 2.176 111 E HA 0.503 4.848 4.350 -0.007 0.000 0.267 111 E C -1.465 175.102 176.600 -0.055 0.000 0.893 111 E CA -0.691 55.721 56.400 0.020 0.000 0.761 111 E CB 2.271 31.986 29.700 0.024 0.000 1.133 111 E HN 0.297 nan 8.360 nan 0.000 0.409 112 V N 4.755 124.543 119.914 -0.209 0.000 2.326 112 V HA 0.362 4.477 4.120 -0.007 0.000 0.281 112 V C -0.189 175.684 176.094 -0.367 0.000 1.015 112 V CA -0.443 61.639 62.300 -0.365 0.000 0.823 112 V CB 0.592 32.011 31.823 -0.673 0.000 1.009 112 V HN 0.668 nan 8.190 nan 0.000 0.436 113 K N 3.313 123.594 120.400 -0.198 0.000 2.615 113 K HA 0.602 4.918 4.320 -0.007 0.000 0.291 113 K C -1.525 175.026 176.600 -0.080 0.000 1.017 113 K CA -0.957 55.280 56.287 -0.083 0.000 0.882 113 K CB 1.535 34.032 32.500 -0.006 0.000 1.522 113 K HN 0.169 nan 8.250 nan 0.000 0.412 114 F N 1.280 121.214 119.950 -0.026 0.000 2.384 114 F HA 0.264 4.787 4.527 -0.007 0.000 0.338 114 F C 0.058 175.848 175.800 -0.016 0.000 1.103 114 F CA 0.124 58.110 58.000 -0.024 0.000 1.157 114 F CB 1.469 40.438 39.000 -0.050 0.000 1.167 114 F HN 0.429 nan 8.300 nan 0.000 0.529 115 E N 2.293 122.588 120.200 0.158 0.000 2.518 115 E HA 0.444 4.789 4.350 -0.007 0.000 0.240 115 E C 0.407 177.068 176.600 0.102 0.000 0.996 115 E CA -0.233 56.224 56.400 0.094 0.000 0.768 115 E CB 1.173 30.901 29.700 0.047 0.000 1.329 115 E HN 0.861 nan 8.360 nan 0.000 0.408 116 G N 2.240 111.100 108.800 0.100 0.000 2.527 116 G HA2 -0.435 3.520 3.960 -0.007 0.000 0.262 116 G HA3 -0.435 3.520 3.960 -0.007 0.000 0.262 116 G C 0.506 175.481 174.900 0.125 0.000 1.153 116 G CA 0.105 45.250 45.100 0.076 0.000 0.954 116 G HN 0.566 nan 8.290 nan 0.000 0.552 117 D N -0.028 120.445 120.400 0.122 0.000 2.368 117 D HA 0.548 5.183 4.640 -0.007 0.000 0.218 117 D C 0.954 177.416 176.300 0.270 0.000 1.112 117 D CA 1.547 55.649 54.000 0.170 0.000 0.834 117 D CB 0.140 40.984 40.800 0.072 0.000 0.953 117 D HN 0.707 nan 8.370 nan 0.000 0.505 118 T N 0.841 115.517 114.554 0.203 0.000 2.867 118 T HA 0.471 4.817 4.350 -0.007 0.000 0.282 118 T C -0.253 174.390 174.700 -0.094 0.000 1.000 118 T CA -0.548 61.595 62.100 0.073 0.000 1.042 118 T CB 1.897 70.780 68.868 0.026 0.000 0.973 118 T HN 0.262 nan 8.240 nan 0.000 0.465 119 L N 4.925 125.989 121.223 -0.266 0.000 2.265 119 L HA 0.556 4.891 4.340 -0.007 0.000 0.288 119 L C -1.009 175.757 176.870 -0.173 0.000 1.058 119 L CA -0.337 54.191 54.840 -0.520 0.000 0.809 119 L CB 0.505 42.271 42.059 -0.489 0.000 1.179 119 L HN 0.396 nan 8.230 nan 0.000 0.429 120 V N 5.159 124.983 119.914 -0.150 0.000 2.513 120 V HA 0.397 4.513 4.120 -0.007 0.000 0.299 120 V C -0.060 176.018 176.094 -0.027 0.000 1.035 120 V CA -0.861 61.410 62.300 -0.049 0.000 0.889 120 V CB 1.838 33.645 31.823 -0.026 0.000 0.988 120 V HN 0.794 nan 8.190 nan 0.000 0.440 121 N N 4.191 122.911 118.700 0.034 0.000 2.518 121 N HA 0.372 5.108 4.740 -0.007 0.000 0.254 121 N C -0.657 174.908 175.510 0.092 0.000 0.979 121 N CA -0.470 52.621 53.050 0.069 0.000 0.930 121 N CB 0.835 39.407 38.487 0.142 0.000 1.152 121 N HN 0.609 nan 8.380 nan 0.000 0.505 122 R N 3.595 124.134 120.500 0.066 0.000 2.343 122 R HA 0.529 4.865 4.340 -0.007 0.000 0.320 122 R C -0.514 175.829 176.300 0.072 0.000 0.956 122 R CA -0.645 55.497 56.100 0.070 0.000 0.836 122 R CB 1.192 31.518 30.300 0.044 0.000 1.151 122 R HN 0.498 nan 8.270 nan 0.000 0.450 123 I N 1.149 121.768 120.570 0.081 0.000 2.646 123 I HA 0.395 4.561 4.170 -0.007 0.000 0.299 123 I C 0.278 176.403 176.117 0.013 0.000 1.036 123 I CA -0.654 60.682 61.300 0.060 0.000 1.074 123 I CB 2.120 40.170 38.000 0.084 0.000 1.258 123 I HN 0.575 nan 8.210 nan 0.000 0.430 124 E N 5.627 125.822 120.200 -0.008 0.000 2.187 124 E HA 0.793 5.139 4.350 -0.007 0.000 0.268 124 E C -1.510 175.044 176.600 -0.077 0.000 0.896 124 E CA -0.704 55.667 56.400 -0.049 0.000 0.766 124 E CB 2.279 31.961 29.700 -0.030 0.000 1.142 124 E HN 0.694 nan 8.360 nan 0.000 0.408 125 L N 1.379 122.514 121.223 -0.147 0.000 2.408 125 L HA 0.860 5.196 4.340 -0.007 0.000 0.268 125 L C -1.020 175.751 176.870 -0.166 0.000 0.986 125 L CA -0.944 53.793 54.840 -0.172 0.000 0.820 125 L CB 2.244 44.138 42.059 -0.274 0.000 1.303 125 L HN 0.502 nan 8.230 nan 0.000 0.411 126 K N 3.157 123.508 120.400 -0.083 0.000 2.443 126 K HA 0.795 5.110 4.320 -0.007 0.000 0.252 126 K C -0.984 175.674 176.600 0.097 0.000 0.933 126 K CA -0.269 56.009 56.287 -0.014 0.000 0.792 126 K CB 2.114 34.619 32.500 0.008 0.000 1.185 126 K HN 0.688 nan 8.250 nan 0.000 0.425 127 G N 4.167 113.073 108.800 0.177 0.000 2.495 127 G HA2 0.718 4.673 3.960 -0.007 0.000 0.318 127 G HA3 0.718 4.673 3.960 -0.007 0.000 0.318 127 G C -0.882 174.260 174.900 0.403 0.000 1.257 127 G CA -0.902 44.470 45.100 0.453 0.000 0.962 127 G HN 0.704 nan 8.290 nan 0.000 0.483 128 I N -1.647 119.152 120.570 0.382 0.000 2.934 128 I HA 0.615 4.781 4.170 -0.007 0.000 0.306 128 I C -0.650 175.511 176.117 0.074 0.000 1.110 128 I CA -1.131 60.299 61.300 0.217 0.000 1.019 128 I CB 2.563 40.622 38.000 0.100 0.000 1.227 128 I HN 0.415 nan 8.210 nan 0.000 0.434 129 D N 1.288 121.727 120.400 0.065 0.000 2.751 129 D HA -0.212 4.423 4.640 -0.007 0.000 0.233 129 D C -0.706 175.507 176.300 -0.145 0.000 1.149 129 D CA 1.160 55.139 54.000 -0.035 0.000 0.682 129 D CB -1.292 39.462 40.800 -0.078 0.000 1.068 129 D HN 0.385 nan 8.370 nan 0.000 0.429 130 F N 0.413 120.374 119.950 0.018 0.000 2.371 130 F HA 0.430 4.953 4.527 -0.006 0.000 0.329 130 F C 1.586 177.370 175.800 -0.027 0.000 1.107 130 F CA -0.288 57.696 58.000 -0.028 0.000 1.137 130 F CB 0.635 39.593 39.000 -0.070 0.000 1.214 130 F HN -0.104 nan 8.300 nan 0.000 0.536 131 K N 1.221 121.688 120.400 0.113 0.000 2.310 131 K HA 0.464 4.779 4.320 -0.007 0.000 0.290 131 K C 0.793 177.423 176.600 0.049 0.000 1.077 131 K CA 0.249 56.571 56.287 0.058 0.000 0.922 131 K CB -0.353 32.160 32.500 0.022 0.000 1.057 131 K HN 0.861 nan 8.250 nan 0.000 0.479 132 E N 1.071 121.298 120.200 0.045 0.000 2.219 132 E HA -0.161 4.185 4.350 -0.007 0.000 0.198 132 E C 1.601 178.198 176.600 -0.005 0.000 0.998 132 E CA 2.125 58.538 56.400 0.022 0.000 0.818 132 E CB -0.825 28.901 29.700 0.043 0.000 0.741 132 E HN 0.978 nan 8.360 nan 0.000 0.477 133 D N -0.489 119.912 120.400 0.001 0.000 2.402 133 D HA 0.470 5.105 4.640 -0.007 0.000 0.216 133 D C 1.077 177.369 176.300 -0.013 0.000 1.128 133 D CA 0.495 54.491 54.000 -0.006 0.000 0.833 133 D CB 0.088 nan 40.800 nan 0.000 0.971 133 D HN 0.658 nan 8.370 nan 0.000 0.503 134 G N -0.234 108.556 108.800 -0.017 0.000 2.588 134 G HA2 0.236 4.191 3.960 -0.007 0.000 0.278 134 G HA3 0.236 4.191 3.960 -0.007 0.000 0.278 134 G C 0.869 175.736 174.900 -0.054 0.000 1.307 134 G CA -0.098 44.990 45.100 -0.019 0.000 1.016 134 G HN 0.167 nan 8.290 nan 0.000 0.503 135 N N -0.869 117.800 118.700 -0.053 0.000 2.309 135 N HA -0.092 4.643 4.740 -0.007 0.000 0.182 135 N C 1.965 177.362 175.510 -0.189 0.000 1.018 135 N CA 0.668 53.669 53.050 -0.082 0.000 0.876 135 N CB -0.112 38.349 38.487 -0.044 0.000 0.972 135 N HN 0.334 nan 8.380 nan 0.000 0.434 136 I N 0.953 121.371 120.570 -0.255 0.000 2.404 136 I HA -0.080 4.086 4.170 -0.007 0.000 0.231 136 I C 2.239 178.021 176.117 -0.557 0.000 1.064 136 I CA 0.573 61.596 61.300 -0.463 0.000 1.383 136 I CB -0.833 36.794 38.000 -0.622 0.000 1.171 136 I HN -0.030 nan 8.210 nan 0.000 0.422 137 L N 0.457 121.410 121.223 -0.450 0.000 2.189 137 L HA -0.170 4.165 4.340 -0.007 0.000 0.214 137 L C 2.115 178.772 176.870 -0.355 0.000 1.097 137 L CA 1.438 56.011 54.840 -0.445 0.000 0.764 137 L CB -1.189 40.726 42.059 -0.241 0.000 0.900 137 L HN 0.488 nan 8.230 nan 0.000 0.436 138 G N -2.836 105.822 108.800 -0.237 0.000 2.985 138 G HA2 -0.084 3.871 3.960 -0.007 0.000 0.209 138 G HA3 -0.084 3.871 3.960 -0.007 0.000 0.209 138 G C 0.367 175.256 174.900 -0.019 0.000 1.165 138 G CA -0.278 44.767 45.100 -0.092 0.000 0.776 138 G HN 0.545 nan 8.290 nan 0.000 0.541 139 H N -0.204 118.797 119.070 -0.116 0.000 2.592 139 H HA -0.110 4.441 4.556 -0.007 0.000 0.323 139 H C 0.762 176.060 175.328 -0.051 0.000 1.117 139 H CA 1.261 57.251 56.048 -0.096 0.000 1.120 139 H CB -1.019 28.687 29.762 -0.093 0.000 1.561 139 H HN 0.475 nan 8.280 nan 0.000 0.409 140 K N 0.494 120.901 120.400 0.012 0.000 2.358 140 K HA 0.245 4.560 4.320 -0.007 0.000 0.200 140 K C 0.862 177.483 176.600 0.035 0.000 1.030 140 K CA -0.139 56.163 56.287 0.025 0.000 1.097 140 K CB 1.168 33.672 32.500 0.007 0.000 0.862 140 K HN 0.176 nan 8.250 nan 0.000 0.534 141 L N 2.531 123.773 121.223 0.032 0.000 2.305 141 L HA 0.185 4.521 4.340 -0.007 0.000 0.281 141 L C 0.588 177.532 176.870 0.122 0.000 1.085 141 L CA -0.083 54.793 54.840 0.060 0.000 0.813 141 L CB 0.623 42.687 42.059 0.009 0.000 1.157 141 L HN 0.121 nan 8.230 nan 0.000 0.436 142 E N 1.543 121.821 120.200 0.130 0.000 2.408 142 E HA -0.043 4.303 4.350 -0.007 0.000 0.259 142 E C -0.908 175.834 176.600 0.238 0.000 1.110 142 E CA -0.249 56.249 56.400 0.163 0.000 0.929 142 E CB 0.654 30.430 29.700 0.128 0.000 0.971 142 E HN 0.336 nan 8.360 nan 0.000 0.438 143 Y N 3.641 124.009 120.300 0.113 0.000 2.667 143 Y HA 0.096 4.641 4.550 -0.008 0.000 0.340 143 Y C -0.769 175.217 175.900 0.145 0.000 1.303 143 Y CA -0.385 57.798 58.100 0.138 0.000 1.769 143 Y CB -0.952 37.568 38.460 0.100 0.000 1.804 143 Y HN 0.485 nan 8.280 nan 0.000 0.451 144 N N 0.799 119.527 118.700 0.047 0.000 3.106 144 N HA 0.394 5.129 4.740 -0.007 0.000 0.253 144 N C -2.382 173.224 175.510 0.161 0.000 1.506 144 N CA -0.997 52.083 53.050 0.050 0.000 0.876 144 N CB 1.325 39.857 38.487 0.075 0.000 1.452 144 N HN 0.094 nan 8.380 nan 0.000 0.542 145 Y N -0.687 119.625 120.300 0.019 0.000 2.482 145 Y HA 0.471 5.018 4.550 -0.006 0.000 0.334 145 Y C -1.219 174.710 175.900 0.048 0.000 1.091 145 Y CA -0.741 57.399 58.100 0.067 0.000 1.027 145 Y CB 1.818 40.311 38.460 0.054 0.000 1.306 145 Y HN 0.592 nan 8.280 nan 0.000 0.446 146 N N 1.079 119.749 118.700 -0.051 0.000 2.458 146 N HA 0.261 4.997 4.740 -0.007 0.000 0.271 146 N C -0.843 174.618 175.510 -0.083 0.000 1.210 146 N CA -0.385 52.597 53.050 -0.114 0.000 0.978 146 N CB 1.782 40.077 38.487 -0.320 0.000 1.206 146 N HN 0.505 nan 8.380 nan 0.000 0.536 147 S N -0.528 115.059 115.700 -0.188 0.000 2.565 147 S HA 0.318 4.783 4.470 -0.007 0.000 0.274 147 S C -0.962 173.431 174.600 -0.345 0.000 1.309 147 S CA -0.171 57.959 58.200 -0.118 0.000 1.043 147 S CB 0.000 63.157 63.200 -0.073 0.000 0.939 147 S HN 0.488 nan 8.310 nan 0.000 0.504 148 H N 1.869 120.916 119.070 -0.038 0.000 2.985 148 H HA 0.448 4.999 4.556 -0.008 0.000 0.360 148 H C -0.834 174.401 175.328 -0.155 0.000 1.221 148 H CA -0.778 55.211 56.048 -0.098 0.000 1.121 148 H CB 1.347 31.039 29.762 -0.117 0.000 1.854 148 H HN 0.673 nan 8.280 nan 0.000 0.551 149 N N 0.128 118.769 118.700 -0.098 0.000 2.372 149 N HA 0.475 5.210 4.740 -0.007 0.000 0.291 149 N C -1.459 173.767 175.510 -0.473 0.000 1.024 149 N CA -0.615 52.263 53.050 -0.287 0.000 0.873 149 N CB 2.333 40.517 38.487 -0.506 0.000 1.206 149 N HN 0.054 nan 8.380 nan 0.000 0.486 150 V N 3.353 122.984 119.914 -0.472 0.000 2.357 150 V HA 0.276 4.392 4.120 -0.007 0.000 0.284 150 V C -0.977 174.933 176.094 -0.306 0.000 1.018 150 V CA -0.556 61.467 62.300 -0.462 0.000 0.841 150 V CB 0.063 31.553 31.823 -0.555 0.000 0.991 150 V HN 0.569 nan 8.190 nan 0.000 0.437 151 Y N 5.183 125.528 120.300 0.076 0.000 2.327 151 Y HA 0.588 5.133 4.550 -0.007 0.000 0.336 151 Y C 0.348 176.252 175.900 0.007 0.000 1.035 151 Y CA -0.730 57.396 58.100 0.043 0.000 1.165 151 Y CB 1.089 39.568 38.460 0.032 0.000 1.181 151 Y HN 0.430 nan 8.280 nan 0.000 0.494 152 I N 5.166 125.766 120.570 0.049 0.000 2.433 152 I HA 0.515 4.681 4.170 -0.007 0.000 0.292 152 I C -0.619 175.491 176.117 -0.012 0.000 1.001 152 I CA -0.660 60.606 61.300 -0.058 0.000 1.119 152 I CB 1.468 39.287 38.000 -0.301 0.000 1.289 152 I HN 0.498 nan 8.210 nan 0.000 0.438 153 M N 4.503 124.108 119.600 0.008 0.000 2.501 153 M HA 0.623 5.098 4.480 -0.007 0.000 0.293 153 M C -0.410 175.887 176.300 -0.006 0.000 1.192 153 M CA -0.542 54.777 55.300 0.033 0.000 0.886 153 M CB 2.262 34.883 32.600 0.035 0.000 1.710 153 M HN 0.582 nan 8.290 nan 0.000 0.457 154 A N 0.861 123.692 122.820 0.019 0.000 2.386 154 A HA 0.330 4.646 4.320 -0.007 0.000 0.248 154 A C -0.580 176.991 177.584 -0.021 0.000 1.082 154 A CA -0.170 51.858 52.037 -0.015 0.000 0.789 154 A CB 0.101 19.118 19.000 0.030 0.000 1.025 154 A HN 0.843 nan 8.150 nan 0.000 0.490 155 D N 0.716 121.088 120.400 -0.046 0.000 2.390 155 D HA 0.451 5.087 4.640 -0.007 0.000 0.249 155 D C 0.547 176.848 176.300 0.001 0.000 1.144 155 D CA 0.596 54.582 54.000 -0.023 0.000 0.880 155 D CB 0.602 41.381 40.800 -0.034 0.000 1.182 155 D HN 0.740 nan 8.370 nan 0.000 0.451 156 K N 1.970 122.375 120.400 0.008 0.000 2.185 156 K HA 0.586 4.902 4.320 -0.007 0.000 0.271 156 K C 1.177 177.785 176.600 0.013 0.000 1.013 156 K CA 0.398 56.692 56.287 0.012 0.000 0.943 156 K CB -0.218 nan 32.500 nan 0.000 0.998 156 K HN 0.985 nan 8.250 nan 0.000 0.468 157 Q N -1.100 118.709 119.800 0.016 0.000 2.253 157 Q HA -0.196 4.139 4.340 -0.007 0.000 0.186 157 Q C 1.897 177.910 176.000 0.022 0.000 0.624 157 Q CA 3.217 59.031 55.803 0.019 0.000 1.417 157 Q CB -3.121 nan 28.738 nan 0.000 1.543 157 Q HN 2.836 nan 8.270 nan 0.000 0.809 158 K N -2.966 117.446 120.400 0.019 0.000 3.012 158 K HA -0.124 4.191 4.320 -0.007 0.000 0.259 158 K C 1.471 178.093 176.600 0.038 0.000 0.989 158 K CA 2.690 58.992 56.287 0.025 0.000 0.728 158 K CB -3.297 nan 32.500 nan 0.000 1.260 158 K HN 2.593 nan 8.250 nan 0.000 0.480 159 N N -0.989 117.733 118.700 0.038 0.000 2.197 159 N HA 0.437 5.173 4.740 -0.007 0.000 0.184 159 N C 1.986 177.553 175.510 0.096 0.000 1.030 159 N CA 2.067 55.156 53.050 0.064 0.000 0.851 159 N CB -0.021 38.501 38.487 0.059 0.000 1.003 159 N HN 1.479 nan 8.380 nan 0.000 0.430 160 G N -1.075 107.734 108.800 0.016 0.000 3.321 160 G HA2 0.583 4.539 3.960 -0.007 0.000 0.169 160 G HA3 0.583 4.539 3.960 -0.007 0.000 0.169 160 G C -0.790 173.902 174.900 -0.346 0.000 1.153 160 G CA 0.307 45.332 45.100 -0.125 0.000 1.007 160 G HN 0.895 nan 8.290 nan 0.000 0.668 161 I N -2.507 117.717 120.570 -0.576 0.000 3.042 161 I HA 0.830 4.996 4.170 -0.007 0.000 0.310 161 I C -1.024 174.949 176.117 -0.241 0.000 1.117 161 I CA -1.172 59.872 61.300 -0.426 0.000 1.003 161 I CB 2.452 40.065 38.000 -0.646 0.000 1.228 161 I HN 0.202 nan 8.210 nan 0.000 0.443 162 K N 2.194 122.523 120.400 -0.118 0.000 2.259 162 K HA 0.846 5.162 4.320 -0.007 0.000 0.252 162 K C -0.991 175.617 176.600 0.013 0.000 0.936 162 K CA -0.722 55.550 56.287 -0.025 0.000 0.810 162 K CB 2.498 35.006 32.500 0.013 0.000 1.143 162 K HN 0.522 nan 8.250 nan 0.000 0.427 163 V N 0.580 120.536 119.914 0.069 0.000 2.841 163 V HA 0.589 4.705 4.120 -0.007 0.000 0.310 163 V C -0.719 175.454 176.094 0.132 0.000 1.090 163 V CA -0.932 61.452 62.300 0.139 0.000 0.930 163 V CB 2.333 34.282 31.823 0.210 0.000 1.014 163 V HN 0.797 nan 8.190 nan 0.000 0.425 164 N N 3.096 121.906 118.700 0.185 0.000 2.336 164 N HA 0.904 5.639 4.740 -0.007 0.000 0.290 164 N C -1.360 174.264 175.510 0.191 0.000 1.058 164 N CA -0.430 52.632 53.050 0.020 0.000 0.865 164 N CB 2.232 40.712 38.487 -0.011 0.000 1.581 164 N HN 0.831 nan 8.380 nan 0.000 0.480 165 F N -0.564 119.314 119.950 -0.120 0.000 2.807 165 F HA 0.607 5.129 4.527 -0.007 0.000 0.316 165 F C -1.071 174.643 175.800 -0.144 0.000 1.162 165 F CA -1.151 56.783 58.000 -0.111 0.000 0.910 165 F CB 1.321 40.211 39.000 -0.182 0.000 1.314 165 F HN 0.502 nan 8.300 nan 0.000 0.454 166 K N 2.280 122.711 120.400 0.051 0.000 2.579 166 K HA 0.570 4.885 4.320 -0.007 0.000 0.250 166 K C -1.571 175.007 176.600 -0.036 0.000 0.952 166 K CA -0.598 55.670 56.287 -0.032 0.000 0.857 166 K CB 1.091 33.589 32.500 -0.002 0.000 1.123 166 K HN 0.667 nan 8.250 nan 0.000 0.433 167 I N 4.060 124.513 120.570 -0.194 0.000 2.474 167 I HA 0.194 4.360 4.170 -0.007 0.000 0.287 167 I C 0.312 176.303 176.117 -0.209 0.000 1.048 167 I CA -0.226 60.798 61.300 -0.460 0.000 1.383 167 I CB 1.078 38.713 38.000 -0.609 0.000 1.412 167 I HN 0.585 nan 8.210 nan 0.000 0.531 168 R N 5.511 126.041 120.500 0.051 0.000 2.233 168 R HA 0.291 4.626 4.340 -0.007 0.000 0.334 168 R C -0.596 175.626 176.300 -0.130 0.000 1.037 168 R CA -0.592 55.509 56.100 0.001 0.000 0.920 168 R CB 0.603 30.933 30.300 0.050 0.000 1.137 168 R HN 0.457 nan 8.270 nan 0.000 0.492 169 H N 2.409 121.492 119.070 0.023 0.000 2.652 169 H HA 0.108 4.659 4.556 -0.008 0.000 0.298 169 H C -0.157 175.182 175.328 0.018 0.000 1.076 169 H CA -0.407 55.640 56.048 -0.001 0.000 1.360 169 H CB 0.640 30.446 29.762 0.074 0.000 1.421 169 H HN 0.496 nan 8.280 nan 0.000 0.464 170 N N 3.687 122.458 118.700 0.117 0.000 2.483 170 N HA 0.086 4.822 4.740 -0.007 0.000 0.264 170 N C -0.049 175.520 175.510 0.098 0.000 1.197 170 N CA -0.131 52.970 53.050 0.086 0.000 0.927 170 N CB 0.965 39.488 38.487 0.059 0.000 1.065 170 N HN 0.395 nan 8.380 nan 0.000 0.461 171 I N 1.346 121.963 120.570 0.078 0.000 2.488 171 I HA 0.162 4.328 4.170 -0.007 0.000 0.299 171 I C 1.854 178.005 176.117 0.056 0.000 0.984 171 I CA -0.291 61.048 61.300 0.065 0.000 1.250 171 I CB 1.286 39.318 38.000 0.054 0.000 1.389 171 I HN 0.633 nan 8.210 nan 0.000 0.488 172 E N 2.837 123.069 120.200 0.053 0.000 2.333 172 E HA -0.240 4.105 4.350 -0.007 0.000 0.200 172 E C 1.087 177.711 176.600 0.039 0.000 1.010 172 E CA 1.700 58.129 56.400 0.049 0.000 0.841 172 E CB -0.782 28.947 29.700 0.049 0.000 0.757 172 E HN 0.846 nan 8.360 nan 0.000 0.508 173 D N -2.727 117.693 120.400 0.034 0.000 2.368 173 D HA 0.320 4.955 4.640 -0.007 0.000 0.218 173 D C 1.328 177.644 176.300 0.027 0.000 1.112 173 D CA 0.596 54.612 54.000 0.028 0.000 0.834 173 D CB 0.031 40.845 40.800 0.024 0.000 0.953 173 D HN 0.690 nan 8.370 nan 0.000 0.505 174 G N -1.092 107.726 108.800 0.031 0.000 2.195 174 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.246 174 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.246 174 G C 0.750 175.667 174.900 0.028 0.000 0.984 174 G CA 0.337 45.454 45.100 0.028 0.000 0.633 174 G HN 0.867 nan 8.290 nan 0.000 0.525 175 S N -0.811 114.908 115.700 0.032 0.000 2.634 175 S HA 0.817 5.283 4.470 -0.007 0.000 0.261 175 S C 0.176 174.803 174.600 0.045 0.000 1.271 175 S CA 0.474 58.695 58.200 0.034 0.000 0.985 175 S CB 1.273 64.493 63.200 0.034 0.000 0.968 175 S HN 1.207 nan 8.310 nan 0.000 0.568 176 V N 1.275 121.219 119.914 0.050 0.000 2.735 176 V HA 0.575 4.690 4.120 -0.007 0.000 0.310 176 V C -0.652 175.494 176.094 0.088 0.000 1.061 176 V CA -0.574 61.766 62.300 0.066 0.000 0.913 176 V CB 1.749 33.601 31.823 0.048 0.000 1.005 176 V HN 0.911 nan 8.190 nan 0.000 0.428 177 Q N 3.560 123.442 119.800 0.137 0.000 2.348 177 Q HA 0.602 4.938 4.340 -0.007 0.000 0.265 177 Q C -1.410 174.720 176.000 0.216 0.000 0.998 177 Q CA -0.186 55.724 55.803 0.178 0.000 0.831 177 Q CB 1.391 30.255 28.738 0.210 0.000 1.251 177 Q HN 0.688 nan 8.270 nan 0.000 0.456 178 L N 2.447 123.765 121.223 0.157 0.000 2.395 178 L HA 0.805 5.141 4.340 -0.007 0.000 0.269 178 L C -0.201 176.733 176.870 0.107 0.000 1.133 178 L CA -0.897 54.005 54.840 0.105 0.000 0.812 178 L CB 1.302 43.398 42.059 0.061 0.000 1.125 178 L HN 0.804 nan 8.230 nan 0.000 0.452 179 A N 1.669 124.485 122.820 -0.006 0.000 2.522 179 A HA 0.314 4.630 4.320 -0.007 0.000 0.285 179 A C -1.058 176.450 177.584 -0.126 0.000 1.198 179 A CA -0.590 51.293 52.037 -0.256 0.000 0.742 179 A CB 0.622 19.401 19.000 -0.369 0.000 1.176 179 A HN 0.621 nan 8.150 nan 0.000 0.444 180 D N 1.623 121.960 120.400 -0.105 0.000 2.317 180 D HA 0.309 4.945 4.640 -0.007 0.000 0.252 180 D C -0.606 175.594 176.300 -0.168 0.000 1.174 180 D CA 0.560 54.527 54.000 -0.054 0.000 0.866 180 D CB 0.374 41.254 40.800 0.134 0.000 1.127 180 D HN 0.559 nan 8.370 nan 0.000 0.467 181 H N 2.643 121.343 119.070 -0.617 0.000 2.488 181 H HA 0.279 4.830 4.556 -0.008 0.000 0.322 181 H C -0.741 174.128 175.328 -0.765 0.000 1.078 181 H CA -0.248 55.378 56.048 -0.703 0.000 1.260 181 H CB 0.535 29.475 29.762 -1.370 0.000 1.425 181 H HN 0.297 nan 8.280 nan 0.000 0.471 182 Y N 1.926 122.155 120.300 -0.118 0.000 2.345 182 Y HA 0.277 4.822 4.550 -0.009 0.000 0.331 182 Y C 0.156 176.043 175.900 -0.022 0.000 0.959 182 Y CA -0.534 57.551 58.100 -0.025 0.000 1.204 182 Y CB 1.326 39.827 38.460 0.069 0.000 1.135 182 Y HN 0.551 nan 8.280 nan 0.000 0.477 183 Q N 2.185 122.041 119.800 0.094 0.000 2.394 183 Q HA 0.812 5.147 4.340 -0.007 0.000 0.273 183 Q C -1.491 174.569 176.000 0.100 0.000 1.089 183 Q CA -0.737 55.133 55.803 0.112 0.000 0.812 183 Q CB 2.086 30.921 28.738 0.161 0.000 1.353 183 Q HN 0.754 nan 8.270 nan 0.000 0.438 184 Q N 1.829 121.683 119.800 0.090 0.000 2.347 184 Q HA 0.611 4.946 4.340 -0.007 0.000 0.271 184 Q C -1.785 174.242 176.000 0.045 0.000 1.064 184 Q CA -0.810 55.020 55.803 0.046 0.000 0.800 184 Q CB 1.827 30.596 28.738 0.052 0.000 1.304 184 Q HN 0.785 nan 8.270 nan 0.000 0.438 185 N N 0.447 119.109 118.700 -0.063 0.000 2.296 185 N HA 0.774 5.510 4.740 -0.007 0.000 0.294 185 N C -1.329 174.169 175.510 -0.021 0.000 1.033 185 N CA -0.356 52.674 53.050 -0.033 0.000 0.839 185 N CB 2.492 40.847 38.487 -0.220 0.000 1.395 185 N HN 0.614 nan 8.380 nan 0.000 0.479 186 T N 1.550 116.244 114.554 0.234 0.000 2.886 186 T HA 0.529 4.874 4.350 -0.007 0.000 0.292 186 T C -2.789 172.152 174.700 0.401 0.000 1.012 186 T CA -1.336 60.937 62.100 0.288 0.000 0.982 186 T CB 2.044 71.019 68.868 0.179 0.000 1.018 186 T HN 0.231 nan 8.240 nan 0.000 0.451 187 P HA 0.301 nan 4.420 nan 0.000 0.269 187 P C 0.397 177.804 177.300 0.179 0.000 1.209 187 P CA -0.200 63.044 63.100 0.240 0.000 0.776 187 P CB 0.827 32.600 31.700 0.123 0.000 0.876 188 I N 0.598 121.258 120.570 0.150 0.000 2.585 188 I HA 0.038 4.204 4.170 -0.007 0.000 0.254 188 I C 1.629 177.792 176.117 0.076 0.000 1.129 188 I CA 0.755 62.120 61.300 0.108 0.000 1.455 188 I CB -0.502 37.553 38.000 0.092 0.000 1.111 188 I HN 0.432 nan 8.210 nan 0.000 0.433 189 G N -0.186 108.652 108.800 0.065 0.000 2.651 189 G HA2 0.220 4.175 3.960 -0.007 0.000 0.260 189 G HA3 0.220 4.175 3.960 -0.007 0.000 0.260 189 G C 0.438 175.362 174.900 0.040 0.000 1.216 189 G CA 0.462 45.587 45.100 0.043 0.000 0.913 189 G HN 0.353 nan 8.290 nan 0.000 0.535 190 D N -0.866 119.551 120.400 0.028 0.000 2.360 190 D HA 0.393 5.029 4.640 -0.007 0.000 0.210 190 D C 1.271 177.582 176.300 0.019 0.000 1.047 190 D CA 0.596 54.611 54.000 0.026 0.000 0.854 190 D CB 0.064 nan 40.800 nan 0.000 0.936 190 D HN 0.761 nan 8.370 nan 0.000 0.514 191 G N 0.887 109.693 108.800 0.011 0.000 2.562 191 G HA2 0.509 4.465 3.960 -0.007 0.000 0.275 191 G HA3 0.509 4.465 3.960 -0.007 0.000 0.275 191 G C -1.907 172.994 174.900 0.002 0.000 1.196 191 G CA -0.582 44.520 45.100 0.002 0.000 0.908 191 G HN 0.217 nan 8.290 nan 0.000 0.524 192 P HA 0.309 nan 4.420 nan 0.000 0.270 192 P C -0.210 177.076 177.300 -0.023 0.000 1.223 192 P CA -0.106 62.993 63.100 -0.002 0.000 0.785 192 P CB 1.212 32.908 31.700 -0.006 0.000 0.923 193 V N -1.409 118.492 119.914 -0.022 0.000 3.130 193 V HA 0.469 4.585 4.120 -0.007 0.000 0.310 193 V C -0.219 175.851 176.094 -0.039 0.000 1.158 193 V CA -1.407 60.845 62.300 -0.081 0.000 1.029 193 V CB 1.369 33.086 31.823 -0.177 0.000 1.057 193 V HN 0.306 nan 8.190 nan 0.000 0.436 194 L N 2.416 123.592 121.223 -0.080 0.000 2.490 194 L HA 0.240 4.575 4.340 -0.007 0.000 0.274 194 L C -0.281 176.635 176.870 0.077 0.000 1.201 194 L CA -0.070 54.748 54.840 -0.037 0.000 0.869 194 L CB 0.272 42.267 42.059 -0.108 0.000 1.123 194 L HN 0.455 nan 8.230 nan 0.000 0.484 195 L N 6.007 127.265 121.223 0.058 0.000 2.313 195 L HA 0.377 4.713 4.340 -0.007 0.000 0.273 195 L C -1.697 175.230 176.870 0.094 0.000 1.028 195 L CA -1.370 53.523 54.840 0.088 0.000 0.871 195 L CB 0.935 43.034 42.059 0.066 0.000 1.242 195 L HN 0.422 nan 8.230 nan 0.000 0.434 196 P HA 0.134 nan 4.420 nan 0.000 0.272 196 P C -0.550 176.936 177.300 0.310 0.000 1.240 196 P CA -0.401 62.866 63.100 0.279 0.000 0.791 196 P CB 1.451 33.339 31.700 0.313 0.000 0.978 197 D N 0.315 120.972 120.400 0.427 0.000 2.348 197 D HA 0.183 4.818 4.640 -0.007 0.000 0.249 197 D C 0.220 176.664 176.300 0.240 0.000 1.110 197 D CA -0.113 54.034 54.000 0.245 0.000 0.967 197 D CB 0.126 41.049 40.800 0.206 0.000 1.139 197 D HN 0.246 nan 8.370 nan 0.000 0.466 198 N N 1.457 120.276 118.700 0.198 0.000 2.395 198 N HA 0.109 4.844 4.740 -0.007 0.000 0.246 198 N C 0.092 175.785 175.510 0.304 0.000 1.246 198 N CA 0.561 53.739 53.050 0.213 0.000 0.879 198 N CB 0.239 38.807 38.487 0.135 0.000 1.098 198 N HN 0.479 nan 8.380 nan 0.000 0.444 199 H N -1.520 117.642 119.070 0.153 0.000 2.849 199 H HA 0.300 4.852 4.556 -0.007 0.000 0.271 199 H C -1.437 174.074 175.328 0.305 0.000 1.461 199 H CA -0.886 55.260 56.048 0.164 0.000 1.146 199 H CB 0.392 30.146 29.762 -0.013 0.000 1.834 199 H HN 0.578 nan 8.280 nan 0.000 0.555 200 Y N -0.291 120.032 120.300 0.038 0.000 2.638 200 Y HA 0.738 5.285 4.550 -0.006 0.000 0.339 200 Y C -1.604 174.218 175.900 -0.129 0.000 1.084 200 Y CA -1.462 56.555 58.100 -0.139 0.000 1.068 200 Y CB 1.606 39.964 38.460 -0.170 0.000 1.294 200 Y HN 0.515 nan 8.280 nan 0.000 0.480 201 L N 2.524 123.684 121.223 -0.105 0.000 2.322 201 L HA 0.560 4.895 4.340 -0.007 0.000 0.281 201 L C -0.265 176.565 176.870 -0.067 0.000 1.014 201 L CA -0.964 53.783 54.840 -0.154 0.000 0.815 201 L CB 1.988 43.962 42.059 -0.142 0.000 1.247 201 L HN 0.809 nan 8.230 nan 0.000 0.421 202 S N 1.825 117.488 115.700 -0.062 0.000 2.433 202 S HA 0.533 4.999 4.470 -0.007 0.000 0.310 202 S C -0.443 174.149 174.600 -0.014 0.000 1.097 202 S CA -0.383 57.822 58.200 0.008 0.000 1.103 202 S CB 1.176 64.404 63.200 0.047 0.000 0.992 202 S HN 0.690 nan 8.310 nan 0.000 0.469 203 T N 3.964 118.514 114.554 -0.006 0.000 2.861 203 T HA 0.533 4.879 4.350 -0.007 0.000 0.287 203 T C -1.397 173.345 174.700 0.071 0.000 1.003 203 T CA -0.544 61.569 62.100 0.021 0.000 0.977 203 T CB 1.421 70.268 68.868 -0.036 0.000 0.996 203 T HN 0.742 nan 8.240 nan 0.000 0.448 204 Q N 2.534 122.397 119.800 0.105 0.000 2.337 204 Q HA 0.690 5.026 4.340 -0.007 0.000 0.270 204 Q C -1.361 174.702 176.000 0.105 0.000 1.043 204 Q CA -1.021 54.856 55.803 0.123 0.000 0.794 204 Q CB 2.859 31.679 28.738 0.137 0.000 1.281 204 Q HN 0.523 nan 8.270 nan 0.000 0.446 205 V N 1.093 121.066 119.914 0.098 0.000 2.656 205 V HA 0.804 4.919 4.120 -0.007 0.000 0.307 205 V C -0.925 175.186 176.094 0.028 0.000 1.051 205 V CA -0.669 61.631 62.300 -0.000 0.000 0.893 205 V CB 1.888 33.593 31.823 -0.198 0.000 0.999 205 V HN 0.850 nan 8.190 nan 0.000 0.426 206 A N 5.566 128.377 122.820 -0.016 0.000 2.343 206 A HA 0.899 5.215 4.320 -0.007 0.000 0.316 206 A C -1.044 176.504 177.584 -0.059 0.000 1.104 206 A CA -0.524 51.508 52.037 -0.008 0.000 0.768 206 A CB 0.928 19.932 19.000 0.007 0.000 1.213 206 A HN 0.764 nan 8.150 nan 0.000 0.456 207 L N 2.340 123.501 121.223 -0.103 0.000 2.325 207 L HA 0.763 5.098 4.340 -0.007 0.000 0.278 207 L C 0.518 177.353 176.870 -0.058 0.000 1.023 207 L CA -0.401 54.316 54.840 -0.205 0.000 0.811 207 L CB 1.820 43.506 42.059 -0.620 0.000 1.249 207 L HN 0.944 nan 8.230 nan 0.000 0.431 208 S N 1.353 117.107 115.700 0.090 0.000 2.790 208 S HA 0.698 5.164 4.470 -0.007 0.000 0.292 208 S C -1.271 173.439 174.600 0.184 0.000 1.197 208 S CA -1.085 57.235 58.200 0.200 0.000 0.851 208 S CB 2.507 65.758 63.200 0.085 0.000 1.217 208 S HN 0.406 nan 8.310 nan 0.000 0.526 209 K N 0.456 120.915 120.400 0.097 0.000 2.444 209 K HA 0.534 4.850 4.320 -0.007 0.000 0.252 209 K C -1.843 174.869 176.600 0.186 0.000 0.993 209 K CA -0.530 55.797 56.287 0.066 0.000 0.847 209 K CB 1.705 34.172 32.500 -0.056 0.000 1.340 209 K HN 0.783 nan 8.250 nan 0.000 0.446 210 D N 2.596 123.258 120.400 0.436 0.000 2.317 210 D HA 0.186 4.821 4.640 -0.007 0.000 0.234 210 D C -1.504 174.825 176.300 0.048 0.000 1.112 210 D CA -2.161 51.898 54.000 0.099 0.000 0.840 210 D CB 1.327 42.049 40.800 -0.131 0.000 1.078 210 D HN 0.060 nan 8.370 nan 0.000 0.486 211 P HA -0.098 nan 4.420 nan 0.000 0.223 211 P C 0.279 177.563 177.300 -0.026 0.000 1.144 211 P CA 0.694 63.797 63.100 0.005 0.000 0.783 211 P CB 0.445 32.144 31.700 -0.001 0.000 0.771 212 N N -0.316 118.346 118.700 -0.063 0.000 2.280 212 N HA 0.023 4.758 4.740 -0.007 0.000 0.192 212 N C 0.355 175.798 175.510 -0.112 0.000 1.109 212 N CA 0.227 53.231 53.050 -0.076 0.000 0.855 212 N CB 0.261 38.705 38.487 -0.071 0.000 0.974 212 N HN 0.282 nan 8.380 nan 0.000 0.482 213 E N 1.037 121.128 120.200 -0.181 0.000 2.197 213 E HA 0.221 4.567 4.350 -0.007 0.000 0.281 213 E C 0.486 177.004 176.600 -0.137 0.000 0.995 213 E CA -0.257 55.983 56.400 -0.266 0.000 0.808 213 E CB 1.242 30.530 29.700 -0.686 0.000 1.093 213 E HN -0.139 nan 8.360 nan 0.000 0.394 214 K N 2.846 123.200 120.400 -0.078 0.000 2.211 214 K HA 0.167 4.482 4.320 -0.007 0.000 0.201 214 K C 0.339 176.962 176.600 0.037 0.000 1.052 214 K CA 0.204 56.485 56.287 -0.010 0.000 0.973 214 K CB 0.247 32.740 32.500 -0.011 0.000 0.766 214 K HN 0.398 nan 8.250 nan 0.000 0.466 215 R N 1.667 122.184 120.500 0.029 0.000 2.774 215 R HA 0.003 4.339 4.340 -0.007 0.000 0.269 215 R C -0.073 176.365 176.300 0.230 0.000 1.068 215 R CA -0.348 55.812 56.100 0.101 0.000 1.180 215 R CB 0.212 30.562 30.300 0.082 0.000 1.077 215 R HN -0.012 nan 8.270 nan 0.000 0.513 216 D N 1.661 122.212 120.400 0.252 0.000 2.417 216 D HA 0.007 4.643 4.640 -0.007 0.000 0.250 216 D C -0.400 176.176 176.300 0.460 0.000 1.166 216 D CA 0.674 54.882 54.000 0.346 0.000 0.881 216 D CB 0.374 41.380 40.800 0.343 0.000 1.164 216 D HN 0.543 nan 8.370 nan 0.000 0.467 217 H N 1.401 120.477 119.070 0.011 0.000 2.918 217 H HA 0.515 5.067 4.556 -0.007 0.000 0.303 217 H C -1.630 173.034 175.328 -1.107 0.000 1.380 217 H CA -1.104 54.674 56.048 -0.449 0.000 1.134 217 H CB 0.884 30.524 29.762 -0.203 0.000 1.842 217 H HN 0.430 nan 8.280 nan 0.000 0.533 218 M N 1.968 120.951 119.600 -1.029 0.000 2.322 218 M HA 0.449 4.924 4.480 -0.007 0.000 0.286 218 M C -2.125 174.096 176.300 -0.132 0.000 1.111 218 M CA -0.770 54.135 55.300 -0.658 0.000 0.941 218 M CB 2.197 34.386 32.600 -0.685 0.000 1.671 218 M HN 0.384 nan 8.290 nan 0.000 0.470 219 V N 5.642 125.538 119.914 -0.030 0.000 2.398 219 V HA 0.549 4.664 4.120 -0.007 0.000 0.286 219 V C -0.818 175.285 176.094 0.015 0.000 1.026 219 V CA -0.595 61.704 62.300 -0.002 0.000 0.868 219 V CB 1.669 33.499 31.823 0.011 0.000 0.982 219 V HN 0.818 nan 8.190 nan 0.000 0.443 220 L N 6.695 127.935 121.223 0.029 0.000 2.356 220 L HA 0.681 5.016 4.340 -0.007 0.000 0.277 220 L C -1.328 175.516 176.870 -0.043 0.000 0.996 220 L CA -0.456 54.402 54.840 0.031 0.000 0.822 220 L CB 1.517 43.685 42.059 0.183 0.000 1.256 220 L HN 0.539 nan 8.230 nan 0.000 0.413 221 L N 4.639 125.813 121.223 -0.082 0.000 2.365 221 L HA 0.660 4.996 4.340 -0.007 0.000 0.273 221 L C -0.712 176.062 176.870 -0.159 0.000 1.000 221 L CA -0.462 54.287 54.840 -0.151 0.000 0.819 221 L CB 2.049 44.014 42.059 -0.157 0.000 1.284 221 L HN 0.582 nan 8.230 nan 0.000 0.418 222 E N 1.834 121.898 120.200 -0.226 0.000 2.383 222 E HA 0.598 4.944 4.350 -0.007 0.000 0.275 222 E C -1.962 174.490 176.600 -0.248 0.000 0.918 222 E CA -0.605 55.701 56.400 -0.157 0.000 0.764 222 E CB 2.243 31.893 29.700 -0.082 0.000 1.252 222 E HN 0.333 nan 8.360 nan 0.000 0.449 223 F N 1.802 121.753 119.950 0.002 0.000 2.529 223 F HA 0.527 5.049 4.527 -0.008 0.000 0.320 223 F C -0.812 174.987 175.800 -0.001 0.000 1.118 223 F CA -0.548 57.461 58.000 0.015 0.000 0.915 223 F CB 2.209 41.219 39.000 0.018 0.000 1.161 223 F HN 0.222 nan 8.300 nan 0.000 0.445 224 V N 1.642 121.678 119.914 0.204 0.000 2.733 224 V HA 0.726 4.841 4.120 -0.007 0.000 0.306 224 V C -0.656 175.459 176.094 0.035 0.000 1.084 224 V CA -0.717 61.627 62.300 0.073 0.000 0.905 224 V CB 1.884 33.718 31.823 0.018 0.000 1.010 224 V HN 0.759 nan 8.190 nan 0.000 0.424 225 T N 2.594 117.119 114.554 -0.047 0.000 2.912 225 T HA 0.787 5.133 4.350 -0.007 0.000 0.299 225 T C -0.040 174.502 174.700 -0.263 0.000 1.052 225 T CA -0.274 61.751 62.100 -0.126 0.000 0.996 225 T CB 2.003 70.813 68.868 -0.097 0.000 1.070 225 T HN 1.113 nan 8.240 nan 0.000 0.465 226 A N 1.595 124.149 122.820 -0.443 0.000 2.302 226 A HA 0.968 5.284 4.320 -0.007 0.000 0.285 226 A C 0.103 177.409 177.584 -0.463 0.000 1.105 226 A CA -0.265 51.426 52.037 -0.576 0.000 0.816 226 A CB 0.339 18.581 19.000 -1.264 0.000 1.067 226 A HN 1.353 nan 8.150 nan 0.000 0.489 227 A N -0.980 121.524 122.820 -0.527 0.000 2.540 227 A HA 0.745 5.060 4.320 -0.007 0.000 0.291 227 A C 0.457 177.729 177.584 -0.520 0.000 1.083 227 A CA 0.053 51.776 52.037 -0.523 0.000 0.650 227 A CB 0.027 18.639 19.000 -0.646 0.000 1.292 227 A HN 2.642 nan 8.150 nan 0.000 0.435 228 G N -1.301 107.377 108.800 -0.202 0.000 2.184 228 G HA2 -0.075 3.880 3.960 -0.007 0.000 0.206 228 G HA3 -0.075 3.880 3.960 -0.007 0.000 0.206 228 G C -0.091 174.858 174.900 0.081 0.000 0.995 228 G CA 0.213 45.369 45.100 0.093 0.000 0.651 228 G HN 1.146 nan 8.290 nan 0.000 0.511 229 I N 1.677 122.243 120.570 -0.008 0.000 2.466 229 I HA 0.529 4.694 4.170 -0.007 0.000 0.289 229 I C 0.563 176.699 176.117 0.031 0.000 1.026 229 I CA -0.048 61.218 61.300 -0.058 0.000 1.078 229 I CB 2.316 40.123 38.000 -0.323 0.000 1.249 229 I HN 0.205 nan 8.210 nan 0.000 0.429 230 T N 1.171 115.738 114.554 0.022 0.000 3.571 230 T HA 0.286 4.632 4.350 -0.007 0.000 0.292 230 T C -0.140 174.590 174.700 0.050 0.000 0.994 230 T CA -0.511 61.609 62.100 0.032 0.000 0.996 230 T CB -0.476 68.389 68.868 -0.004 0.000 1.185 230 T HN 0.698 nan 8.240 nan 0.000 0.482 231 H N 0.000 119.123 119.070 0.088 0.000 2.539 231 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 231 H CA 0.000 56.091 56.048 0.072 0.000 1.023 231 H CB 0.000 29.798 29.762 0.060 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496