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 1mdu_1_D DATA FIRST_RESID 3 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT NLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.196 176.094 0.170 0.000 1.182 3 V CA 0.000 62.378 62.300 0.131 0.000 1.235 3 V CB 0.000 31.851 31.823 0.047 0.000 1.184 4 E N 2.900 123.117 120.200 0.028 0.000 2.281 4 E HA 0.751 5.101 4.350 0.001 0.000 0.262 4 E C -1.111 175.398 176.600 -0.151 0.000 0.933 4 E CA -0.705 55.715 56.400 0.033 0.000 0.809 4 E CB 2.821 32.579 29.700 0.097 0.000 1.242 4 E HN 0.785 nan 8.360 nan 0.000 0.418 5 H N 0.521 119.421 119.070 -0.283 0.000 3.057 5 H HA 0.089 4.646 4.556 0.001 0.000 0.295 5 H C -2.490 172.748 175.328 -0.150 0.000 1.131 5 H CA -0.928 54.922 56.048 -0.329 0.000 1.560 5 H CB 1.770 31.091 29.762 -0.736 0.000 2.108 5 H HN 0.061 nan 8.280 nan 0.000 0.487 6 P HA -0.208 nan 4.420 nan 0.000 0.220 6 P C 1.122 178.544 177.300 0.205 0.000 1.155 6 P CA 1.546 64.659 63.100 0.022 0.000 0.880 6 P CB 0.451 32.100 31.700 -0.086 0.000 0.790 7 E N -2.282 118.184 120.200 0.443 0.000 2.285 7 E HA -0.043 4.308 4.350 0.001 0.000 0.194 7 E C 1.819 178.570 176.600 0.252 0.000 0.997 7 E CA 0.688 57.318 56.400 0.383 0.000 0.845 7 E CB -0.604 29.302 29.700 0.342 0.000 0.782 7 E HN 0.302 nan 8.360 nan 0.000 0.491 8 F N 0.883 120.707 119.950 -0.210 0.000 2.206 8 F HA -0.026 4.502 4.527 0.001 0.000 0.298 8 F C 2.226 177.677 175.800 -0.582 0.000 1.090 8 F CA 0.554 58.201 58.000 -0.588 0.000 1.323 8 F CB -0.633 37.876 39.000 -0.818 0.000 1.028 8 F HN -0.034 nan 8.300 nan 0.000 0.492 9 L N -0.508 120.688 121.223 -0.045 0.000 2.201 9 L HA -0.188 4.153 4.340 0.001 0.000 0.212 9 L C 1.937 178.890 176.870 0.139 0.000 1.105 9 L CA 1.288 56.188 54.840 0.101 0.000 0.775 9 L CB -0.560 41.580 42.059 0.135 0.000 0.913 9 L HN 0.071 nan 8.230 nan 0.000 0.440 10 K N 0.129 120.616 120.400 0.145 0.000 2.379 10 K HA 0.217 4.538 4.320 0.001 0.000 0.194 10 K C 0.789 177.513 176.600 0.207 0.000 1.031 10 K CA -0.026 56.366 56.287 0.175 0.000 1.037 10 K CB 0.338 32.953 32.500 0.191 0.000 0.824 10 K HN 0.155 nan 8.250 nan 0.000 0.516 11 A N 0.956 123.895 122.820 0.199 0.000 2.401 11 A HA 0.442 4.762 4.320 0.001 0.000 0.259 11 A C 1.047 178.722 177.584 0.152 0.000 1.103 11 A CA 0.448 52.623 52.037 0.230 0.000 0.789 11 A CB -0.222 18.808 19.000 0.051 0.000 1.035 11 A HN 0.447 nan 8.150 nan 0.000 0.491 12 G N 1.776 110.692 108.800 0.192 0.000 2.258 12 G HA2 -0.259 3.702 3.960 0.001 0.000 0.274 12 G HA3 -0.259 3.702 3.960 0.001 0.000 0.274 12 G C 0.834 175.920 174.900 0.310 0.000 1.021 12 G CA 0.718 45.988 45.100 0.282 0.000 0.798 12 G HN 0.697 nan 8.290 nan 0.000 0.507 13 K N 0.214 120.739 120.400 0.208 0.000 2.167 13 K HA 0.057 4.378 4.320 0.001 0.000 0.203 13 K C 1.390 178.071 176.600 0.135 0.000 1.052 13 K CA 1.740 58.128 56.287 0.168 0.000 0.956 13 K CB 0.151 32.730 32.500 0.130 0.000 0.735 13 K HN 0.924 nan 8.250 nan 0.000 0.451 14 E N 0.074 120.344 120.200 0.118 0.000 2.429 14 E HA 0.401 4.752 4.350 0.001 0.000 0.276 14 E C -2.955 173.679 176.600 0.056 0.000 0.953 14 E CA -2.545 53.897 56.400 0.070 0.000 0.787 14 E CB 1.467 31.193 29.700 0.042 0.000 1.307 14 E HN -0.290 nan 8.360 nan 0.000 0.458 15 P HA 0.296 nan 4.420 nan 0.000 0.266 15 P C -0.189 177.100 177.300 -0.019 0.000 1.195 15 P CA 0.847 63.939 63.100 -0.012 0.000 0.768 15 P CB 0.612 32.295 31.700 -0.029 0.000 0.838 16 G N 0.948 109.723 108.800 -0.041 0.000 2.369 16 G HA2 0.256 4.217 3.960 0.001 0.000 0.295 16 G HA3 0.256 4.217 3.960 0.001 0.000 0.295 16 G C -2.407 172.435 174.900 -0.097 0.000 1.298 16 G CA -0.834 44.227 45.100 -0.066 0.000 0.940 16 G HN 0.608 nan 8.290 nan 0.000 0.536 17 L N 0.217 121.377 121.223 -0.105 0.000 2.313 17 L HA 0.805 5.146 4.340 0.001 0.000 0.283 17 L C -0.061 176.786 176.870 -0.037 0.000 1.013 17 L CA -0.352 54.398 54.840 -0.151 0.000 0.816 17 L CB 1.656 43.566 42.059 -0.249 0.000 1.236 17 L HN 0.667 nan 8.230 nan 0.000 0.419 18 Q N 5.134 124.837 119.800 -0.161 0.000 2.353 18 Q HA 0.684 5.024 4.340 0.001 0.000 0.268 18 Q C -1.391 174.250 176.000 -0.598 0.000 1.045 18 Q CA -0.458 55.119 55.803 -0.376 0.000 0.811 18 Q CB 2.887 31.300 28.738 -0.541 0.000 1.305 18 Q HN 0.596 nan 8.270 nan 0.000 0.447 19 I N 1.579 121.702 120.570 -0.745 0.000 2.533 19 I HA 0.498 4.668 4.170 0.001 0.000 0.290 19 I C -0.971 174.979 176.117 -0.278 0.000 1.056 19 I CA -0.690 60.339 61.300 -0.452 0.000 1.057 19 I CB 1.514 39.095 38.000 -0.698 0.000 1.240 19 I HN 0.405 nan 8.210 nan 0.000 0.423 20 W N 4.630 126.046 121.300 0.194 0.000 2.864 20 W HA 0.577 5.237 4.660 0.001 0.000 0.343 20 W C -0.387 176.278 176.519 0.243 0.000 1.109 20 W CA -0.801 56.648 57.345 0.173 0.000 1.192 20 W CB 2.394 31.893 29.460 0.064 0.000 1.426 20 W HN 0.323 nan 8.180 nan 0.000 0.529 21 R N 0.985 121.682 120.500 0.328 0.000 2.637 21 R HA 0.556 4.896 4.340 0.001 0.000 0.291 21 R C -1.084 175.215 176.300 -0.003 0.000 0.963 21 R CA -0.552 55.527 56.100 -0.034 0.000 0.901 21 R CB 2.056 32.220 30.300 -0.227 0.000 1.160 21 R HN 0.281 nan 8.270 nan 0.000 0.457 22 V N 3.845 123.732 119.914 -0.045 0.000 2.508 22 V HA 0.161 4.282 4.120 0.001 0.000 0.281 22 V C -0.246 175.826 176.094 -0.036 0.000 1.041 22 V CA 0.310 62.632 62.300 0.036 0.000 1.016 22 V CB 1.124 33.002 31.823 0.091 0.000 0.984 22 V HN 0.799 nan 8.190 nan 0.000 0.478 23 E N 4.610 124.805 120.200 -0.010 0.000 2.316 23 E HA 0.352 4.702 4.350 0.001 0.000 0.254 23 E C -0.768 175.802 176.600 -0.050 0.000 0.902 23 E CA -0.802 55.570 56.400 -0.046 0.000 0.801 23 E CB 1.286 30.980 29.700 -0.010 0.000 1.270 23 E HN 0.594 nan 8.360 nan 0.000 0.414 24 K N 2.418 122.716 120.400 -0.169 0.000 3.451 24 K HA -0.235 4.085 4.320 0.001 0.000 0.273 24 K C -0.640 175.934 176.600 -0.043 0.000 0.944 24 K CA 0.667 56.822 56.287 -0.219 0.000 0.734 24 K CB -1.610 30.857 32.500 -0.054 0.000 1.437 24 K HN 0.801 nan 8.250 nan 0.000 0.454 25 F N -2.746 117.219 119.950 0.025 0.000 3.034 25 F HA -0.301 4.227 4.527 0.001 0.000 0.286 25 F C 0.558 176.507 175.800 0.248 0.000 0.804 25 F CA 1.133 59.181 58.000 0.081 0.000 1.161 25 F CB -0.840 38.164 39.000 0.007 0.000 1.317 25 F HN 0.484 nan 8.300 nan 0.000 0.453 26 D N 0.221 120.824 120.400 0.338 0.000 2.547 26 D HA 0.479 5.119 4.640 0.001 0.000 0.231 26 D C -1.052 175.228 176.300 -0.033 0.000 1.099 26 D CA -0.458 53.675 54.000 0.221 0.000 0.901 26 D CB 1.662 42.555 40.800 0.154 0.000 1.478 26 D HN 0.041 nan 8.370 nan 0.000 0.471 27 L N 2.816 123.802 121.223 -0.395 0.000 2.259 27 L HA 0.420 4.760 4.340 0.001 0.000 0.288 27 L C -0.960 175.875 176.870 -0.059 0.000 1.051 27 L CA -0.632 53.906 54.840 -0.503 0.000 0.824 27 L CB 0.948 42.349 42.059 -1.097 0.000 1.206 27 L HN 0.220 nan 8.230 nan 0.000 0.429 28 V N 6.618 126.595 119.914 0.105 0.000 2.417 28 V HA 0.395 4.515 4.120 0.001 0.000 0.291 28 V C -1.992 174.291 176.094 0.315 0.000 1.024 28 V CA -1.695 60.727 62.300 0.203 0.000 0.861 28 V CB 1.754 33.653 31.823 0.127 0.000 0.985 28 V HN 0.619 nan 8.190 nan 0.000 0.436 29 P HA 0.109 nan 4.420 nan 0.000 0.269 29 P C -0.555 176.817 177.300 0.121 0.000 1.209 29 P CA 0.096 63.285 63.100 0.148 0.000 0.776 29 P CB 1.143 32.890 31.700 0.077 0.000 0.876 30 V N 5.553 125.530 119.914 0.105 0.000 2.432 30 V HA 0.192 4.312 4.120 0.001 0.000 0.275 30 V C -1.911 174.283 176.094 0.167 0.000 1.043 30 V CA -1.855 60.551 62.300 0.176 0.000 0.925 30 V CB 0.602 32.544 31.823 0.199 0.000 0.985 30 V HN 0.527 nan 8.190 nan 0.000 0.466 31 P HA 0.013 nan 4.420 nan 0.000 0.260 31 P C 1.199 178.441 177.300 -0.097 0.000 1.172 31 P CA 0.358 63.453 63.100 -0.008 0.000 0.760 31 P CB 0.384 32.081 31.700 -0.004 0.000 0.773 32 T N 0.136 114.507 114.554 -0.305 0.000 2.802 32 T HA -0.245 4.106 4.350 0.001 0.000 0.269 32 T C 1.250 175.622 174.700 -0.548 0.000 1.062 32 T CA 1.646 63.288 62.100 -0.762 0.000 1.133 32 T CB -0.811 67.685 68.868 -0.619 0.000 0.852 32 T HN 0.535 nan 8.240 nan 0.000 0.485 33 N N 1.474 120.018 118.700 -0.261 0.000 2.515 33 N HA 0.006 4.747 4.740 0.001 0.000 0.185 33 N C 1.413 176.856 175.510 -0.112 0.000 1.109 33 N CA 0.393 53.341 53.050 -0.170 0.000 0.903 33 N CB -0.228 38.187 38.487 -0.119 0.000 0.969 33 N HN 0.419 nan 8.380 nan 0.000 0.450 34 L N -0.124 121.056 121.223 -0.072 0.000 2.640 34 L HA 0.242 4.583 4.340 0.001 0.000 0.230 34 L C -0.134 176.700 176.870 -0.061 0.000 1.123 34 L CA -0.477 54.320 54.840 -0.072 0.000 0.900 34 L CB -0.256 41.765 42.059 -0.064 0.000 1.146 34 L HN -0.078 nan 8.230 nan 0.000 0.484 35 Y N 1.641 121.812 120.300 -0.216 0.000 2.804 35 Y HA 0.218 4.768 4.550 0.001 0.000 0.338 35 Y C 1.429 177.191 175.900 -0.230 0.000 1.252 35 Y CA 0.683 58.661 58.100 -0.203 0.000 1.576 35 Y CB -0.046 38.360 38.460 -0.089 0.000 1.223 35 Y HN 0.250 nan 8.280 nan 0.000 0.536 36 G N 2.384 110.901 108.800 -0.472 0.000 2.284 36 G HA2 -0.186 3.775 3.960 0.001 0.000 0.201 36 G HA3 -0.186 3.775 3.960 0.001 0.000 0.201 36 G C -0.374 174.019 174.900 -0.845 0.000 0.998 36 G CA -0.327 44.396 45.100 -0.628 0.000 0.651 36 G HN 0.495 nan 8.290 nan 0.000 0.489 37 D N 0.873 120.748 120.400 -0.874 0.000 2.329 37 D HA 0.607 5.247 4.640 0.001 0.000 0.232 37 D C -0.663 175.006 176.300 -1.052 0.000 1.088 37 D CA 0.141 53.697 54.000 -0.740 0.000 0.835 37 D CB 0.798 41.303 40.800 -0.492 0.000 1.078 37 D HN 0.155 nan 8.370 nan 0.000 0.495 38 F N 1.364 120.987 119.950 -0.546 0.000 2.493 38 F HA 0.372 4.900 4.527 0.001 0.000 0.329 38 F C 0.319 176.076 175.800 -0.071 0.000 1.126 38 F CA -1.115 56.529 58.000 -0.593 0.000 0.937 38 F CB 1.126 39.375 39.000 -1.253 0.000 1.146 38 F HN 0.143 nan 8.300 nan 0.000 0.442 39 F N 1.372 121.613 119.950 0.484 0.000 2.504 39 F HA 0.110 4.638 4.527 0.001 0.000 0.369 39 F C 1.844 177.962 175.800 0.531 0.000 1.082 39 F CA -0.180 58.070 58.000 0.417 0.000 1.216 39 F CB 1.187 40.390 39.000 0.338 0.000 1.108 39 F HN 0.641 nan 8.300 nan 0.000 0.554 40 T N -0.957 113.946 114.554 0.581 0.000 3.051 40 T HA -0.051 4.300 4.350 0.001 0.000 0.269 40 T C 1.657 176.539 174.700 0.304 0.000 1.127 40 T CA 0.829 63.185 62.100 0.428 0.000 1.107 40 T CB -0.311 68.697 68.868 0.233 0.000 0.898 40 T HN 0.726 nan 8.240 nan 0.000 0.517 41 G N 0.120 109.116 108.800 0.326 0.000 3.371 41 G HA2 0.375 4.336 3.960 0.001 0.000 0.248 41 G HA3 0.375 4.336 3.960 0.001 0.000 0.248 41 G C -0.486 174.519 174.900 0.175 0.000 1.161 41 G CA -0.396 44.813 45.100 0.183 0.000 0.796 41 G HN 0.392 nan 8.290 nan 0.000 0.539 42 D N -0.823 119.771 120.400 0.323 0.000 2.714 42 D HA 0.742 5.383 4.640 0.001 0.000 0.278 42 D C -0.483 176.024 176.300 0.345 0.000 1.102 42 D CA -0.284 53.862 54.000 0.244 0.000 1.108 42 D CB 1.852 42.770 40.800 0.198 0.000 1.444 42 D HN 0.105 nan 8.370 nan 0.000 0.568 43 A N -0.019 122.909 122.820 0.180 0.000 2.435 43 A HA 0.741 5.061 4.320 0.001 0.000 0.304 43 A C -1.784 175.947 177.584 0.246 0.000 1.064 43 A CA -0.496 51.740 52.037 0.332 0.000 0.727 43 A CB 1.007 20.127 19.000 0.200 0.000 1.284 43 A HN 0.436 nan 8.150 nan 0.000 0.415 44 Y N -0.311 120.294 120.300 0.509 0.000 2.581 44 Y HA 0.599 5.150 4.550 0.001 0.000 0.345 44 Y C -0.221 175.974 175.900 0.492 0.000 1.036 44 Y CA -1.032 57.366 58.100 0.497 0.000 1.042 44 Y CB 2.304 41.108 38.460 0.573 0.000 1.289 44 Y HN 0.426 nan 8.280 nan 0.000 0.471 45 V N 3.747 124.055 119.914 0.657 0.000 2.448 45 V HA 0.476 4.597 4.120 0.001 0.000 0.295 45 V C -0.853 175.648 176.094 0.678 0.000 1.025 45 V CA -0.624 62.028 62.300 0.587 0.000 0.859 45 V CB 1.362 33.422 31.823 0.396 0.000 0.988 45 V HN 0.474 nan 8.190 nan 0.000 0.431 46 I N 5.797 126.748 120.570 0.636 0.000 2.406 46 I HA 0.484 4.654 4.170 0.001 0.000 0.290 46 I C -0.659 175.766 176.117 0.512 0.000 0.999 46 I CA -0.402 61.226 61.300 0.547 0.000 1.124 46 I CB 1.747 40.116 38.000 0.615 0.000 1.289 46 I HN 0.437 nan 8.210 nan 0.000 0.441 47 L N 7.178 128.639 121.223 0.398 0.000 2.294 47 L HA 0.587 4.927 4.340 0.001 0.000 0.283 47 L C -0.538 176.407 176.870 0.125 0.000 1.015 47 L CA -0.668 54.373 54.840 0.335 0.000 0.831 47 L CB 0.825 43.145 42.059 0.434 0.000 1.217 47 L HN 0.474 nan 8.230 nan 0.000 0.420 48 K N 3.100 123.543 120.400 0.072 0.000 2.263 48 K HA 0.565 4.886 4.320 0.001 0.000 0.272 48 K C -0.985 175.638 176.600 0.038 0.000 1.033 48 K CA -0.058 56.121 56.287 -0.180 0.000 0.884 48 K CB 0.985 33.110 32.500 -0.625 0.000 1.107 48 K HN 0.651 nan 8.250 nan 0.000 0.460 49 T N 4.004 118.576 114.554 0.030 0.000 2.758 49 T HA 0.423 4.774 4.350 0.001 0.000 0.285 49 T C -0.917 173.751 174.700 -0.053 0.000 0.981 49 T CA -0.630 61.508 62.100 0.063 0.000 0.965 49 T CB 0.995 69.962 68.868 0.165 0.000 0.927 49 T HN 0.299 nan 8.240 nan 0.000 0.448 50 V N 3.664 123.521 119.914 -0.094 0.000 2.628 50 V HA 0.445 4.565 4.120 0.001 0.000 0.306 50 V C 0.020 176.054 176.094 -0.100 0.000 1.045 50 V CA -0.958 61.295 62.300 -0.077 0.000 0.905 50 V CB 2.009 33.809 31.823 -0.037 0.000 0.997 50 V HN 0.772 nan 8.190 nan 0.000 0.436 51 Q N 2.674 122.433 119.800 -0.068 0.000 2.274 51 Q HA 0.442 4.783 4.340 0.001 0.000 0.256 51 Q C -1.214 174.757 176.000 -0.048 0.000 0.927 51 Q CA -0.739 55.026 55.803 -0.063 0.000 0.939 51 Q CB 1.380 30.092 28.738 -0.043 0.000 1.201 51 Q HN 0.513 nan 8.270 nan 0.000 0.426 52 L N 3.608 124.801 121.223 -0.050 0.000 2.456 52 L HA 0.174 4.514 4.340 0.001 0.000 0.257 52 L C 1.736 178.593 176.870 -0.022 0.000 1.162 52 L CA 0.476 55.297 54.840 -0.032 0.000 0.808 52 L CB 0.610 42.649 42.059 -0.033 0.000 1.136 52 L HN 0.700 nan 8.230 nan 0.000 0.466 53 R N 1.160 121.651 120.500 -0.014 0.000 2.328 53 R HA -0.098 4.242 4.340 0.001 0.000 0.207 53 R C 0.243 176.537 176.300 -0.010 0.000 1.056 53 R CA 1.355 57.449 56.100 -0.010 0.000 1.016 53 R CB -0.548 29.748 30.300 -0.006 0.000 0.872 53 R HN 0.782 nan 8.270 nan 0.000 0.471 54 N N -0.258 118.436 118.700 -0.011 0.000 2.268 54 N HA 0.097 4.838 4.740 0.001 0.000 0.204 54 N C 0.930 176.433 175.510 -0.012 0.000 1.124 54 N CA 0.451 53.496 53.050 -0.009 0.000 0.838 54 N CB 0.645 39.127 38.487 -0.007 0.000 0.994 54 N HN 0.357 nan 8.380 nan 0.000 0.489 55 G N -0.468 108.322 108.800 -0.017 0.000 2.179 55 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 55 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 55 G C -0.312 174.571 174.900 -0.027 0.000 0.977 55 G CA -0.030 45.058 45.100 -0.019 0.000 0.641 55 G HN 0.474 nan 8.290 nan 0.000 0.533 56 N N 0.197 118.877 118.700 -0.034 0.000 2.513 56 N HA 0.567 5.307 4.740 0.001 0.000 0.274 56 N C 0.600 176.054 175.510 -0.094 0.000 1.189 56 N CA -0.175 52.847 53.050 -0.047 0.000 0.975 56 N CB 0.778 39.243 38.487 -0.037 0.000 1.157 56 N HN 0.324 nan 8.380 nan 0.000 0.465 57 L N 0.877 122.011 121.223 -0.148 0.000 2.334 57 L HA 0.370 4.710 4.340 0.001 0.000 0.277 57 L C 0.614 177.197 176.870 -0.477 0.000 1.075 57 L CA -0.455 54.197 54.840 -0.314 0.000 0.804 57 L CB 0.943 42.776 42.059 -0.376 0.000 1.174 57 L HN 0.335 nan 8.230 nan 0.000 0.438 58 Q N 2.297 121.807 119.800 -0.483 0.000 2.353 58 Q HA 0.448 4.788 4.340 0.001 0.000 0.268 58 Q C -1.946 173.820 176.000 -0.390 0.000 1.045 58 Q CA -0.653 54.944 55.803 -0.344 0.000 0.811 58 Q CB 2.047 30.715 28.738 -0.117 0.000 1.305 58 Q HN 0.503 nan 8.270 nan 0.000 0.447 59 Y N 1.303 121.650 120.300 0.079 0.000 2.409 59 Y HA 0.425 4.975 4.550 0.001 0.000 0.343 59 Y C -0.508 175.477 175.900 0.142 0.000 0.973 59 Y CA -0.926 57.233 58.100 0.099 0.000 1.064 59 Y CB 2.092 40.604 38.460 0.087 0.000 1.207 59 Y HN 0.462 nan 8.280 nan 0.000 0.452 60 D N 4.110 124.734 120.400 0.373 0.000 2.542 60 D HA 0.327 4.967 4.640 0.001 0.000 0.252 60 D C -1.147 175.410 176.300 0.428 0.000 1.222 60 D CA -0.296 53.943 54.000 0.398 0.000 0.895 60 D CB 2.238 43.342 40.800 0.506 0.000 1.207 60 D HN 0.431 nan 8.370 nan 0.000 0.558 61 L N 3.431 124.842 121.223 0.313 0.000 2.275 61 L HA 0.306 4.647 4.340 0.001 0.000 0.288 61 L C -0.018 177.034 176.870 0.305 0.000 1.046 61 L CA -0.442 54.592 54.840 0.323 0.000 0.805 61 L CB 0.934 43.110 42.059 0.195 0.000 1.193 61 L HN 0.275 nan 8.230 nan 0.000 0.426 62 H N 3.924 123.286 119.070 0.487 0.000 2.529 62 H HA 0.288 4.844 4.556 0.001 0.000 0.348 62 H C -1.284 174.333 175.328 0.481 0.000 1.079 62 H CA -0.586 55.743 56.048 0.468 0.000 1.198 62 H CB 1.758 31.821 29.762 0.503 0.000 1.521 62 H HN 0.502 nan 8.280 nan 0.000 0.514 63 Y N 0.316 120.803 120.300 0.312 0.000 2.328 63 Y HA 0.303 4.854 4.550 0.001 0.000 0.337 63 Y C -0.846 175.189 175.900 0.225 0.000 0.966 63 Y CA -1.377 56.891 58.100 0.281 0.000 1.136 63 Y CB 0.950 39.525 38.460 0.192 0.000 1.170 63 Y HN 0.528 nan 8.280 nan 0.000 0.470 64 W N 7.137 128.505 121.300 0.113 0.000 2.391 64 W HA 0.687 5.347 4.660 0.001 0.000 0.311 64 W C -1.864 174.678 176.519 0.038 0.000 1.087 64 W CA -1.163 56.114 57.345 -0.114 0.000 1.209 64 W CB 1.151 30.429 29.460 -0.304 0.000 1.273 64 W HN 0.588 nan 8.180 nan 0.000 0.482 65 L N 7.231 128.126 121.223 -0.547 0.000 2.287 65 L HA 0.587 4.928 4.340 0.001 0.000 0.287 65 L C 0.930 177.232 176.870 -0.946 0.000 1.022 65 L CA -1.051 53.517 54.840 -0.452 0.000 0.814 65 L CB 1.074 42.971 42.059 -0.269 0.000 1.217 65 L HN 0.613 nan 8.230 nan 0.000 0.420 66 G N 1.331 109.806 108.800 -0.543 0.000 2.483 66 G HA2 0.064 4.025 3.960 0.001 0.000 0.248 66 G HA3 0.064 4.025 3.960 0.001 0.000 0.248 66 G C 0.479 175.228 174.900 -0.252 0.000 1.248 66 G CA -0.358 44.487 45.100 -0.424 0.000 0.838 66 G HN 0.870 nan 8.290 nan 0.000 0.566 67 N N 0.205 118.776 118.700 -0.215 0.000 2.247 67 N HA -0.143 4.597 4.740 0.001 0.000 0.189 67 N C 1.232 176.708 175.510 -0.056 0.000 1.009 67 N CA 1.330 54.304 53.050 -0.128 0.000 0.872 67 N CB 0.193 38.627 38.487 -0.088 0.000 0.980 67 N HN 0.708 nan 8.380 nan 0.000 0.436 68 E N 0.115 120.309 120.200 -0.010 0.000 2.693 68 E HA 0.078 4.429 4.350 0.001 0.000 0.214 68 E C 0.128 176.741 176.600 0.022 0.000 0.990 68 E CA -0.255 56.152 56.400 0.013 0.000 1.047 68 E CB -0.577 29.144 29.700 0.034 0.000 1.039 68 E HN 0.306 nan 8.360 nan 0.000 0.475 69 C N 1.890 121.202 119.300 0.019 0.000 2.679 69 C HA 0.455 4.916 4.460 0.001 0.000 0.417 69 C C 1.279 176.271 174.990 0.003 0.000 1.302 69 C CA -0.804 58.229 59.018 0.024 0.000 1.973 69 C CB -0.043 27.720 27.740 0.038 0.000 2.715 69 C HN 0.363 nan 8.230 nan 0.000 0.628 70 S N 1.908 117.599 115.700 -0.015 0.000 2.592 70 S HA 0.141 4.612 4.470 0.001 0.000 0.271 70 S C 0.868 175.465 174.600 -0.005 0.000 1.326 70 S CA 0.081 58.279 58.200 -0.003 0.000 1.024 70 S CB 0.928 64.108 63.200 -0.034 0.000 0.921 70 S HN 1.000 nan 8.310 nan 0.000 0.527 71 Q N 1.057 120.907 119.800 0.083 0.000 2.197 71 Q HA -0.248 4.093 4.340 0.001 0.000 0.207 71 Q C 1.473 177.505 176.000 0.053 0.000 0.984 71 Q CA 2.144 58.016 55.803 0.115 0.000 0.869 71 Q CB -0.366 28.503 28.738 0.219 0.000 0.906 71 Q HN 0.944 nan 8.270 nan 0.000 0.426 72 D N -0.566 119.739 120.400 -0.159 0.000 2.219 72 D HA -0.196 4.445 4.640 0.001 0.000 0.205 72 D C 1.066 177.196 176.300 -0.285 0.000 0.970 72 D CA 1.099 54.851 54.000 -0.414 0.000 0.851 72 D CB -0.137 39.848 40.800 -1.359 0.000 0.943 72 D HN 0.522 nan 8.370 nan 0.000 0.488 73 E N 0.776 120.840 120.200 -0.228 0.000 2.086 73 E HA -0.078 4.273 4.350 0.001 0.000 0.190 73 E C 2.342 178.935 176.600 -0.012 0.000 0.975 73 E CA 1.125 57.447 56.400 -0.131 0.000 0.813 73 E CB 0.073 29.709 29.700 -0.106 0.000 0.768 73 E HN 0.360 nan 8.360 nan 0.000 0.457 74 S N 0.408 116.114 115.700 0.009 0.000 2.461 74 S HA 0.005 4.475 4.470 0.001 0.000 0.228 74 S C 2.089 176.716 174.600 0.046 0.000 1.005 74 S CA 0.618 58.854 58.200 0.060 0.000 0.942 74 S CB -0.148 63.081 63.200 0.049 0.000 0.776 74 S HN 0.277 nan 8.310 nan 0.000 0.514 75 G N 1.784 110.593 108.800 0.016 0.000 2.404 75 G HA2 0.126 4.087 3.960 0.001 0.000 0.214 75 G HA3 0.126 4.087 3.960 0.001 0.000 0.214 75 G C 1.680 176.540 174.900 -0.067 0.000 1.189 75 G CA 0.632 45.730 45.100 -0.002 0.000 0.789 75 G HN 0.704 nan 8.290 nan 0.000 0.533 76 A N 1.304 124.080 122.820 -0.073 0.000 1.908 76 A HA 0.217 4.537 4.320 0.001 0.000 0.218 76 A C 2.818 180.305 177.584 -0.162 0.000 1.181 76 A CA 2.354 54.265 52.037 -0.210 0.000 0.627 76 A CB -0.877 18.067 19.000 -0.092 0.000 0.818 76 A HN 0.851 nan 8.150 nan 0.000 0.445 77 A N -0.284 122.567 122.820 0.052 0.000 1.940 77 A HA 0.099 4.419 4.320 0.001 0.000 0.219 77 A C 2.443 180.014 177.584 -0.021 0.000 1.176 77 A CA 2.243 54.381 52.037 0.169 0.000 0.631 77 A CB -0.855 18.291 19.000 0.244 0.000 0.814 77 A HN 1.071 nan 8.150 nan 0.000 0.446 78 A N -0.355 122.354 122.820 -0.185 0.000 1.930 78 A HA 0.089 4.410 4.320 0.001 0.000 0.215 78 A C 2.070 179.464 177.584 -0.316 0.000 1.176 78 A CA 1.214 52.964 52.037 -0.479 0.000 0.632 78 A CB -0.454 18.333 19.000 -0.355 0.000 0.819 78 A HN 0.484 nan 8.150 nan 0.000 0.445 79 I N -1.731 118.691 120.570 -0.246 0.000 2.353 79 I HA -0.196 3.974 4.170 0.001 0.000 0.248 79 I C 2.236 178.261 176.117 -0.153 0.000 1.119 79 I CA 1.163 62.323 61.300 -0.232 0.000 1.417 79 I CB -0.446 37.373 38.000 -0.301 0.000 1.078 79 I HN 0.317 nan 8.210 nan 0.000 0.421 80 F N 1.091 121.009 119.950 -0.052 0.000 2.134 80 F HA -0.226 4.301 4.527 0.001 0.000 0.299 80 F C 2.766 178.514 175.800 -0.086 0.000 1.097 80 F CA 1.381 59.370 58.000 -0.019 0.000 1.264 80 F CB -0.614 38.361 39.000 -0.041 0.000 1.001 80 F HN -0.003 nan 8.300 nan 0.000 0.479 81 T N -0.106 114.472 114.554 0.039 0.000 2.684 81 T HA -0.187 4.164 4.350 0.001 0.000 0.267 81 T C 2.084 176.741 174.700 -0.071 0.000 1.036 81 T CA 1.505 63.573 62.100 -0.053 0.000 1.148 81 T CB -0.569 68.191 68.868 -0.179 0.000 0.863 81 T HN 0.014 nan 8.240 nan 0.000 0.436 82 V N 1.429 121.293 119.914 -0.082 0.000 2.307 82 V HA -0.202 3.918 4.120 0.001 0.000 0.245 82 V C 2.629 178.724 176.094 0.001 0.000 1.045 82 V CA 1.668 63.936 62.300 -0.052 0.000 1.024 82 V CB -0.688 31.096 31.823 -0.065 0.000 0.651 82 V HN 0.518 nan 8.190 nan 0.000 0.449 83 Q N -0.827 119.013 119.800 0.066 0.000 2.124 83 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 83 Q C 2.259 178.334 176.000 0.125 0.000 0.977 83 Q CA 1.513 57.435 55.803 0.198 0.000 0.850 83 Q CB -0.284 28.686 28.738 0.386 0.000 0.901 83 Q HN 0.447 nan 8.270 nan 0.000 0.429 84 L N 1.213 122.338 121.223 -0.163 0.000 2.093 84 L HA -0.165 4.175 4.340 0.001 0.000 0.208 84 L C 1.892 178.609 176.870 -0.255 0.000 1.085 84 L CA 1.787 56.268 54.840 -0.598 0.000 0.755 84 L CB -0.487 41.168 42.059 -0.673 0.000 0.904 84 L HN 0.155 nan 8.230 nan 0.000 0.435 85 D N -0.686 119.639 120.400 -0.125 0.000 2.117 85 D HA -0.196 4.445 4.640 0.001 0.000 0.197 85 D C 1.600 177.881 176.300 -0.032 0.000 0.987 85 D CA 1.190 55.148 54.000 -0.070 0.000 0.829 85 D CB 0.073 40.852 40.800 -0.035 0.000 0.961 85 D HN 0.330 nan 8.370 nan 0.000 0.460 86 D N -0.803 119.601 120.400 0.006 0.000 2.117 86 D HA -0.187 4.453 4.640 0.001 0.000 0.197 86 D C 1.830 178.159 176.300 0.048 0.000 0.987 86 D CA 0.680 54.701 54.000 0.034 0.000 0.829 86 D CB -0.669 40.171 40.800 0.067 0.000 0.961 86 D HN 0.360 nan 8.370 nan 0.000 0.460 87 Y N 1.004 121.277 120.300 -0.044 0.000 2.224 87 Y HA -0.082 4.468 4.550 0.001 0.000 0.289 87 Y C 1.577 177.430 175.900 -0.079 0.000 1.146 87 Y CA 1.180 59.262 58.100 -0.030 0.000 1.182 87 Y CB -0.110 38.298 38.460 -0.086 0.000 0.983 87 Y HN -0.081 nan 8.280 nan 0.000 0.524 88 L N 1.484 122.679 121.223 -0.046 0.000 2.715 88 L HA 0.035 4.376 4.340 0.001 0.000 0.238 88 L C 0.039 176.869 176.870 -0.068 0.000 1.212 88 L CA 0.154 54.917 54.840 -0.127 0.000 1.017 88 L CB -0.739 41.153 42.059 -0.278 0.000 1.269 88 L HN 0.299 nan 8.230 nan 0.000 0.452 89 N N 0.731 119.388 118.700 -0.072 0.000 2.725 89 N HA -0.212 4.529 4.740 0.001 0.000 0.249 89 N C 1.172 176.680 175.510 -0.002 0.000 1.103 89 N CA 0.992 54.021 53.050 -0.034 0.000 0.707 89 N CB -1.459 37.014 38.487 -0.023 0.000 1.043 89 N HN 0.666 nan 8.380 nan 0.000 0.553 90 G N -0.610 108.188 108.800 -0.004 0.000 2.180 90 G HA2 -0.424 3.537 3.960 0.001 0.000 0.263 90 G HA3 -0.424 3.537 3.960 0.001 0.000 0.263 90 G C 1.044 175.963 174.900 0.032 0.000 0.989 90 G CA 1.009 46.114 45.100 0.009 0.000 0.692 90 G HN 0.602 nan 8.290 nan 0.000 0.526 91 R N 0.154 120.690 120.500 0.059 0.000 2.236 91 R HA 0.435 4.776 4.340 0.001 0.000 0.208 91 R C 1.862 178.258 176.300 0.159 0.000 1.036 91 R CA 0.708 56.879 56.100 0.117 0.000 1.001 91 R CB 0.074 30.481 30.300 0.178 0.000 0.896 91 R HN 0.598 nan 8.270 nan 0.000 0.464 92 A N 0.678 123.575 122.820 0.128 0.000 2.351 92 A HA 0.370 4.690 4.320 0.001 0.000 0.257 92 A C -0.195 177.437 177.584 0.081 0.000 1.087 92 A CA -0.354 51.773 52.037 0.151 0.000 0.798 92 A CB 0.800 19.854 19.000 0.090 0.000 1.033 92 A HN 0.006 nan 8.150 nan 0.000 0.488 93 V N 2.755 122.717 119.914 0.080 0.000 2.370 93 V HA 0.221 4.341 4.120 0.001 0.000 0.283 93 V C 0.124 176.132 176.094 -0.142 0.000 1.023 93 V CA -0.357 61.919 62.300 -0.039 0.000 0.857 93 V CB 1.099 32.913 31.823 -0.015 0.000 0.985 93 V HN 0.996 nan 8.190 nan 0.000 0.443 94 Q N 4.243 123.928 119.800 -0.191 0.000 2.299 94 Q HA 0.494 4.835 4.340 0.001 0.000 0.246 94 Q C -0.925 174.869 176.000 -0.343 0.000 0.935 94 Q CA -0.344 55.385 55.803 -0.124 0.000 0.887 94 Q CB 1.144 29.893 28.738 0.019 0.000 1.223 94 Q HN 0.690 nan 8.270 nan 0.000 0.439 95 H N 1.201 120.277 119.070 0.009 0.000 2.966 95 H HA 0.255 4.812 4.556 0.001 0.000 0.347 95 H C -1.095 174.087 175.328 -0.244 0.000 1.048 95 H CA -0.617 55.358 56.048 -0.121 0.000 1.295 95 H CB 1.694 31.240 29.762 -0.359 0.000 1.744 95 H HN 0.499 nan 8.280 nan 0.000 0.513 96 R N 2.352 122.652 120.500 -0.333 0.000 2.254 96 R HA 0.197 4.538 4.340 0.001 0.000 0.318 96 R C -0.738 175.293 176.300 -0.448 0.000 1.031 96 R CA -0.353 55.201 56.100 -0.910 0.000 0.905 96 R CB 0.726 30.625 30.300 -0.668 0.000 1.050 96 R HN 0.530 nan 8.270 nan 0.000 0.456 97 E N 3.708 123.623 120.200 -0.475 0.000 2.210 97 E HA 0.275 4.626 4.350 0.001 0.000 0.266 97 E C -1.175 175.129 176.600 -0.494 0.000 0.883 97 E CA -0.793 55.375 56.400 -0.387 0.000 0.761 97 E CB 2.440 31.827 29.700 -0.521 0.000 1.156 97 E HN 0.296 nan 8.360 nan 0.000 0.412 98 V N 2.688 122.362 119.914 -0.399 0.000 2.417 98 V HA 0.156 4.276 4.120 0.001 0.000 0.291 98 V C 0.392 176.252 176.094 -0.391 0.000 1.024 98 V CA -0.826 61.207 62.300 -0.446 0.000 0.861 98 V CB 1.687 33.353 31.823 -0.261 0.000 0.985 98 V HN 0.627 nan 8.190 nan 0.000 0.436 99 Q N 2.986 122.336 119.800 -0.749 0.000 2.436 99 Q HA 0.097 4.438 4.340 0.001 0.000 0.326 99 Q C 1.246 177.176 176.000 -0.116 0.000 1.079 99 Q CA 1.489 56.994 55.803 -0.497 0.000 1.049 99 Q CB -0.004 28.346 28.738 -0.647 0.000 1.047 99 Q HN 1.280 nan 8.270 nan 0.000 0.386 100 G N 3.641 112.426 108.800 -0.025 0.000 2.176 100 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 100 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 100 G C 0.006 174.569 174.900 -0.562 0.000 0.979 100 G CA 0.208 45.188 45.100 -0.199 0.000 0.641 100 G HN 0.649 nan 8.290 nan 0.000 0.530 101 F N 1.140 121.083 119.950 -0.013 0.000 2.837 101 F HA 0.402 4.929 4.527 0.000 0.000 0.328 101 F C 0.591 176.379 175.800 -0.020 0.000 1.173 101 F CA -0.878 57.110 58.000 -0.021 0.000 1.160 101 F CB 0.447 39.408 39.000 -0.065 0.000 1.115 101 F HN 0.039 nan 8.300 nan 0.000 0.512 102 E N 0.982 121.262 120.200 0.133 0.000 2.437 102 E HA 0.196 4.546 4.350 0.001 0.000 0.263 102 E C 0.656 177.324 176.600 0.113 0.000 1.030 102 E CA -0.011 56.448 56.400 0.097 0.000 0.934 102 E CB 0.381 30.205 29.700 0.207 0.000 0.943 102 E HN 0.249 nan 8.360 nan 0.000 0.444 103 S N 1.165 116.920 115.700 0.093 0.000 2.593 103 S HA 0.295 4.766 4.470 0.001 0.000 0.269 103 S C 1.155 175.798 174.600 0.070 0.000 1.334 103 S CA -0.329 57.917 58.200 0.078 0.000 1.015 103 S CB 1.394 64.631 63.200 0.061 0.000 0.912 103 S HN 0.610 nan 8.310 nan 0.000 0.541 104 A N 2.028 124.865 122.820 0.028 0.000 1.908 104 A HA -0.043 4.277 4.320 0.001 0.000 0.218 104 A C 2.272 179.807 177.584 -0.081 0.000 1.181 104 A CA 2.127 54.161 52.037 -0.006 0.000 0.627 104 A CB -1.907 17.091 19.000 -0.003 0.000 0.818 104 A HN 0.902 nan 8.150 nan 0.000 0.445 105 T N -0.872 113.612 114.554 -0.117 0.000 2.684 105 T HA -0.154 4.197 4.350 0.001 0.000 0.267 105 T C 1.612 175.870 174.700 -0.737 0.000 1.036 105 T CA 1.649 63.575 62.100 -0.290 0.000 1.148 105 T CB -0.404 68.359 68.868 -0.175 0.000 0.863 105 T HN 0.494 nan 8.240 nan 0.000 0.436 106 F N 1.647 121.194 119.950 -0.673 0.000 2.075 106 F HA -0.024 4.504 4.527 0.001 0.000 0.297 106 F C 1.953 177.569 175.800 -0.306 0.000 1.113 106 F CA 1.150 58.701 58.000 -0.749 0.000 1.218 106 F CB -0.501 38.317 39.000 -0.303 0.000 0.984 106 F HN 0.040 nan 8.300 nan 0.000 0.472 107 L N -0.005 121.200 121.223 -0.029 0.000 2.042 107 L HA -0.168 4.172 4.340 0.001 0.000 0.210 107 L C 2.769 179.631 176.870 -0.013 0.000 1.076 107 L CA 1.392 56.255 54.840 0.038 0.000 0.749 107 L CB -1.664 40.433 42.059 0.063 0.000 0.893 107 L HN 0.332 nan 8.230 nan 0.000 0.432 108 G N -1.147 107.567 108.800 -0.144 0.000 2.501 108 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 108 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 108 G C 1.144 175.984 174.900 -0.100 0.000 1.114 108 G CA 0.357 45.389 45.100 -0.113 0.000 0.757 108 G HN 0.308 nan 8.290 nan 0.000 0.559 109 Y N -0.351 119.759 120.300 -0.316 0.000 2.571 109 Y HA 0.260 4.811 4.550 0.001 0.000 0.294 109 Y C 0.440 175.844 175.900 -0.827 0.000 1.141 109 Y CA -1.099 56.623 58.100 -0.630 0.000 1.308 109 Y CB -0.460 37.399 38.460 -1.001 0.000 1.002 109 Y HN 0.086 nan 8.280 nan 0.000 0.551 110 F N 0.997 120.897 119.950 -0.083 0.000 2.427 110 F HA 0.277 4.804 4.527 0.001 0.000 0.346 110 F C 1.401 177.155 175.800 -0.076 0.000 1.120 110 F CA -1.639 56.303 58.000 -0.097 0.000 1.033 110 F CB 1.192 40.099 39.000 -0.155 0.000 1.126 110 F HN -0.150 nan 8.300 nan 0.000 0.462 111 K N 0.834 121.264 120.400 0.051 0.000 2.052 111 K HA -0.169 4.151 4.320 0.001 0.000 0.215 111 K C 0.722 177.333 176.600 0.019 0.000 1.053 111 K CA 1.869 58.164 56.287 0.014 0.000 0.934 111 K CB -0.440 32.057 32.500 -0.005 0.000 0.717 111 K HN 0.611 nan 8.250 nan 0.000 0.450 112 S N -0.029 115.688 115.700 0.028 0.000 2.713 112 S HA 0.586 5.057 4.470 0.001 0.000 0.296 112 S C 0.780 175.373 174.600 -0.012 0.000 1.114 112 S CA -0.777 57.418 58.200 -0.008 0.000 0.997 112 S CB 0.859 64.037 63.200 -0.036 0.000 1.249 112 S HN 0.405 nan 8.310 nan 0.000 0.534 113 G N -0.596 108.165 108.800 -0.065 0.000 2.516 113 G HA2 0.512 4.473 3.960 0.001 0.000 0.276 113 G HA3 0.512 4.473 3.960 0.001 0.000 0.276 113 G C -0.576 174.204 174.900 -0.200 0.000 1.390 113 G CA -0.954 44.080 45.100 -0.110 0.000 1.050 113 G HN 0.628 nan 8.290 nan 0.000 0.519 114 L N -0.917 120.122 121.223 -0.306 0.000 2.375 114 L HA 0.503 4.844 4.340 0.001 0.000 0.268 114 L C 0.093 176.657 176.870 -0.510 0.000 1.058 114 L CA -0.698 53.871 54.840 -0.451 0.000 0.803 114 L CB 1.857 43.624 42.059 -0.488 0.000 1.212 114 L HN 0.411 nan 8.230 nan 0.000 0.451 115 K N 1.521 121.642 120.400 -0.465 0.000 2.521 115 K HA 0.332 4.653 4.320 0.001 0.000 0.248 115 K C -1.581 174.891 176.600 -0.212 0.000 0.978 115 K CA -0.481 55.595 56.287 -0.353 0.000 0.947 115 K CB 0.496 32.829 32.500 -0.277 0.000 1.165 115 K HN 0.191 nan 8.250 nan 0.000 0.445 116 Y N 2.762 123.052 120.300 -0.015 0.000 2.393 116 Y HA 0.267 4.817 4.550 0.001 0.000 0.338 116 Y C 0.051 175.973 175.900 0.037 0.000 1.029 116 Y CA -0.612 57.525 58.100 0.062 0.000 1.239 116 Y CB 0.785 39.325 38.460 0.134 0.000 1.170 116 Y HN 0.257 nan 8.280 nan 0.000 0.515 117 K N 3.114 123.629 120.400 0.193 0.000 2.221 117 K HA 0.373 4.694 4.320 0.001 0.000 0.258 117 K C -0.338 176.455 176.600 0.321 0.000 0.944 117 K CA -1.302 55.065 56.287 0.133 0.000 0.823 117 K CB 1.693 34.103 32.500 -0.150 0.000 1.113 117 K HN 0.266 nan 8.250 nan 0.000 0.431 118 K N 1.689 122.258 120.400 0.281 0.000 2.382 118 K HA 0.211 4.531 4.320 0.001 0.000 0.275 118 K C 0.739 177.546 176.600 0.345 0.000 1.009 118 K CA 0.943 57.392 56.287 0.270 0.000 0.970 118 K CB 0.809 33.414 32.500 0.174 0.000 0.934 118 K HN 0.902 nan 8.250 nan 0.000 0.479 119 G N 0.653 109.595 108.800 0.236 0.000 2.508 119 G HA2 0.166 4.126 3.960 0.001 0.000 0.220 119 G HA3 0.166 4.126 3.960 0.001 0.000 0.220 119 G C 0.002 174.890 174.900 -0.020 0.000 1.287 119 G CA 0.032 45.185 45.100 0.088 0.000 0.916 119 G HN 1.104 nan 8.290 nan 0.000 0.574 120 G N -2.858 105.680 108.800 -0.436 0.000 2.362 120 G HA2 0.551 4.511 3.960 0.001 0.000 0.288 120 G HA3 0.551 4.511 3.960 0.001 0.000 0.288 120 G C -0.516 174.129 174.900 -0.425 0.000 1.305 120 G CA 0.652 45.377 45.100 -0.625 0.000 0.910 120 G HN 2.165 nan 8.290 nan 0.000 0.518 121 V N 0.684 120.421 119.914 -0.295 0.000 2.732 121 V HA 0.699 4.820 4.120 0.001 0.000 0.297 121 V C 1.166 177.176 176.094 -0.141 0.000 1.060 121 V CA 0.578 62.762 62.300 -0.192 0.000 1.038 121 V CB 0.892 32.631 31.823 -0.140 0.000 1.003 121 V HN 2.295 nan 8.190 nan 0.000 0.481 122 A N 4.828 127.580 122.820 -0.113 0.000 2.466 122 A HA 0.438 4.759 4.320 0.001 0.000 0.238 122 A C 0.726 178.234 177.584 -0.128 0.000 1.074 122 A CA 0.739 52.720 52.037 -0.093 0.000 0.774 122 A CB 0.148 19.112 19.000 -0.061 0.000 1.015 122 A HN 1.451 nan 8.150 nan 0.000 0.498 123 S N 0.398 116.023 115.700 -0.125 0.000 2.576 123 S HA 0.311 4.782 4.470 0.001 0.000 0.272 123 S C 1.394 175.842 174.600 -0.253 0.000 1.352 123 S CA 0.155 58.222 58.200 -0.221 0.000 1.021 123 S CB 0.610 63.732 63.200 -0.131 0.000 0.887 123 S HN 1.268 nan 8.310 nan 0.000 0.542 124 G N 2.251 110.734 108.800 -0.529 0.000 2.683 124 G HA2 0.153 4.114 3.960 0.001 0.000 0.213 124 G HA3 0.153 4.114 3.960 0.001 0.000 0.213 124 G C 0.457 175.393 174.900 0.060 0.000 1.142 124 G CA -0.373 44.488 45.100 -0.399 0.000 0.793 124 G HN 0.634 nan 8.290 nan 0.000 0.534 125 F N 0.000 120.001 119.950 0.086 0.000 2.286 125 F HA 0.000 4.527 4.527 0.001 0.000 0.279 125 F CA 0.000 58.091 58.000 0.152 0.000 1.383 125 F CB 0.000 39.056 39.000 0.093 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574