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 1d4x_1_G DATA FIRST_RESID 3 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT NLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGFK 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 0.000 176.091 176.094 -0.005 0.000 1.182 3 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 3 V CB 0.000 31.548 31.823 -0.459 0.000 1.184 4 E N 0.875 121.037 120.200 -0.064 0.000 2.499 4 E HA 0.155 4.503 4.350 -0.004 0.000 0.199 4 E C 0.076 176.642 176.600 -0.058 0.000 1.016 4 E CA -0.292 56.100 56.400 -0.012 0.000 0.933 4 E CB 0.373 30.066 29.700 -0.012 0.000 1.050 4 E HN 0.749 nan 8.360 nan 0.000 0.462 5 H N 1.775 120.681 119.070 -0.274 0.000 2.964 5 H HA -0.016 4.537 4.556 -0.004 0.000 0.328 5 H C -1.464 173.818 175.328 -0.077 0.000 1.030 5 H CA -1.180 54.724 56.048 -0.240 0.000 1.445 5 H CB 0.959 30.435 29.762 -0.477 0.000 1.449 5 H HN -0.061 nan 8.280 nan 0.000 0.581 6 P HA -0.208 nan 4.420 nan 0.000 0.216 6 P C 1.065 178.431 177.300 0.111 0.000 1.153 6 P CA 1.219 64.285 63.100 -0.056 0.000 0.858 6 P CB 0.402 32.027 31.700 -0.124 0.000 0.789 7 E N -1.461 118.905 120.200 0.277 0.000 2.150 7 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 7 E C 1.894 178.596 176.600 0.170 0.000 0.985 7 E CA 0.805 57.407 56.400 0.336 0.000 0.814 7 E CB -0.786 29.104 29.700 0.318 0.000 0.752 7 E HN 0.291 nan 8.360 nan 0.000 0.466 8 F N 0.635 120.467 119.950 -0.197 0.000 2.186 8 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 8 F C 2.266 177.811 175.800 -0.426 0.000 1.090 8 F CA 0.576 58.237 58.000 -0.565 0.000 1.307 8 F CB -0.500 37.993 39.000 -0.846 0.000 1.019 8 F HN -0.028 nan 8.300 nan 0.000 0.489 9 L N -0.412 120.849 121.223 0.064 0.000 2.131 9 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 9 L C 2.201 179.168 176.870 0.161 0.000 1.092 9 L CA 1.329 56.270 54.840 0.169 0.000 0.759 9 L CB -0.477 41.675 42.059 0.156 0.000 0.903 9 L HN 0.064 nan 8.230 nan 0.000 0.435 10 K N 0.138 120.631 120.400 0.155 0.000 2.243 10 K HA 0.126 4.444 4.320 -0.004 0.000 0.201 10 K C 0.959 177.683 176.600 0.207 0.000 1.051 10 K CA 0.327 56.723 56.287 0.181 0.000 0.970 10 K CB 0.020 32.650 32.500 0.218 0.000 0.755 10 K HN 0.185 nan 8.250 nan 0.000 0.465 11 A N 1.201 124.136 122.820 0.191 0.000 2.520 11 A HA 0.335 4.652 4.320 -0.004 0.000 0.245 11 A C 1.052 178.721 177.584 0.142 0.000 1.072 11 A CA 0.712 52.868 52.037 0.198 0.000 0.761 11 A CB -0.523 18.428 19.000 -0.081 0.000 1.004 11 A HN 0.520 nan 8.150 nan 0.000 0.499 12 G N 2.169 111.083 108.800 0.190 0.000 2.283 12 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.280 12 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.280 12 G C 0.781 175.867 174.900 0.311 0.000 1.029 12 G CA 0.950 46.214 45.100 0.274 0.000 0.840 12 G HN 0.870 nan 8.290 nan 0.000 0.505 13 K N -0.228 120.299 120.400 0.212 0.000 2.137 13 K HA 0.079 4.396 4.320 -0.004 0.000 0.202 13 K C 1.229 177.913 176.600 0.139 0.000 1.052 13 K CA 1.552 57.943 56.287 0.172 0.000 0.961 13 K CB 0.112 32.693 32.500 0.135 0.000 0.741 13 K HN 0.851 nan 8.250 nan 0.000 0.452 14 E N 0.061 120.333 120.200 0.120 0.000 2.429 14 E HA 0.336 4.683 4.350 -0.004 0.000 0.276 14 E C -2.926 173.709 176.600 0.059 0.000 0.953 14 E CA -2.711 53.733 56.400 0.073 0.000 0.787 14 E CB 1.144 30.872 29.700 0.046 0.000 1.307 14 E HN -0.259 nan 8.360 nan 0.000 0.458 15 P HA 0.265 nan 4.420 nan 0.000 0.265 15 P C 0.003 177.295 177.300 -0.012 0.000 1.187 15 P CA 0.676 63.774 63.100 -0.003 0.000 0.766 15 P CB 0.599 32.286 31.700 -0.022 0.000 0.820 16 G N 0.713 109.492 108.800 -0.035 0.000 2.350 16 G HA2 0.278 4.236 3.960 -0.004 0.000 0.282 16 G HA3 0.278 4.236 3.960 -0.004 0.000 0.282 16 G C -2.432 172.409 174.900 -0.098 0.000 1.314 16 G CA -0.743 44.319 45.100 -0.063 0.000 0.915 16 G HN 0.637 nan 8.290 nan 0.000 0.499 17 L N 0.047 121.210 121.223 -0.101 0.000 2.362 17 L HA 0.835 5.172 4.340 -0.004 0.000 0.275 17 L C -0.253 176.593 176.870 -0.041 0.000 0.998 17 L CA -0.358 54.397 54.840 -0.141 0.000 0.820 17 L CB 1.958 43.884 42.059 -0.221 0.000 1.270 17 L HN 0.695 nan 8.230 nan 0.000 0.415 18 Q N 4.880 124.580 119.800 -0.165 0.000 2.337 18 Q HA 0.689 5.027 4.340 -0.004 0.000 0.270 18 Q C -1.489 174.125 176.000 -0.645 0.000 1.043 18 Q CA -0.410 55.145 55.803 -0.415 0.000 0.794 18 Q CB 2.805 31.187 28.738 -0.594 0.000 1.281 18 Q HN 0.576 nan 8.270 nan 0.000 0.446 19 I N 1.758 121.833 120.570 -0.825 0.000 2.533 19 I HA 0.505 4.673 4.170 -0.004 0.000 0.290 19 I C -0.915 174.946 176.117 -0.427 0.000 1.056 19 I CA -0.721 60.248 61.300 -0.551 0.000 1.057 19 I CB 1.470 39.011 38.000 -0.764 0.000 1.240 19 I HN 0.404 nan 8.210 nan 0.000 0.423 20 W N 4.403 125.788 121.300 0.142 0.000 2.882 20 W HA 0.587 5.245 4.660 -0.003 0.000 0.345 20 W C -0.322 176.303 176.519 0.178 0.000 1.125 20 W CA -0.806 56.612 57.345 0.122 0.000 1.167 20 W CB 2.351 31.824 29.460 0.021 0.000 1.431 20 W HN 0.344 nan 8.180 nan 0.000 0.543 21 R N 0.838 121.510 120.500 0.287 0.000 2.637 21 R HA 0.539 4.877 4.340 -0.004 0.000 0.291 21 R C -1.087 175.222 176.300 0.014 0.000 0.963 21 R CA -0.545 55.535 56.100 -0.034 0.000 0.901 21 R CB 1.960 32.123 30.300 -0.228 0.000 1.160 21 R HN 0.274 nan 8.270 nan 0.000 0.457 22 V N 4.125 124.035 119.914 -0.007 0.000 2.470 22 V HA 0.135 4.253 4.120 -0.004 0.000 0.276 22 V C -0.253 175.828 176.094 -0.021 0.000 1.040 22 V CA 0.372 62.718 62.300 0.076 0.000 1.008 22 V CB 1.001 32.898 31.823 0.123 0.000 0.990 22 V HN 0.792 nan 8.190 nan 0.000 0.477 23 E N 5.499 125.703 120.200 0.007 0.000 2.279 23 E HA 0.344 4.692 4.350 -0.004 0.000 0.252 23 E C -0.781 175.793 176.600 -0.043 0.000 0.894 23 E CA -0.921 55.455 56.400 -0.040 0.000 0.785 23 E CB 1.297 30.992 29.700 -0.008 0.000 1.237 23 E HN 0.484 nan 8.360 nan 0.000 0.418 24 K N 2.601 122.899 120.400 -0.170 0.000 3.730 24 K HA -0.241 4.077 4.320 -0.004 0.000 0.276 24 K C -0.287 176.274 176.600 -0.065 0.000 0.904 24 K CA 0.797 56.939 56.287 -0.242 0.000 0.741 24 K CB -1.888 30.572 32.500 -0.067 0.000 1.542 24 K HN 0.905 nan 8.250 nan 0.000 0.446 25 F N -3.076 116.883 119.950 0.016 0.000 2.914 25 F HA -0.305 4.220 4.527 -0.004 0.000 0.304 25 F C 0.638 176.593 175.800 0.259 0.000 0.712 25 F CA 1.228 59.262 58.000 0.056 0.000 1.211 25 F CB -0.804 38.190 39.000 -0.011 0.000 1.515 25 F HN 0.440 nan 8.300 nan 0.000 0.350 26 D N 0.208 120.833 120.400 0.374 0.000 2.477 26 D HA 0.591 5.229 4.640 -0.004 0.000 0.234 26 D C -1.173 175.155 176.300 0.047 0.000 1.048 26 D CA -0.588 53.586 54.000 0.290 0.000 0.959 26 D CB 1.625 42.544 40.800 0.199 0.000 1.408 26 D HN -0.046 nan 8.370 nan 0.000 0.496 27 L N 2.691 123.688 121.223 -0.376 0.000 2.264 27 L HA 0.455 4.792 4.340 -0.004 0.000 0.287 27 L C -1.242 175.597 176.870 -0.050 0.000 1.039 27 L CA -0.454 54.070 54.840 -0.527 0.000 0.829 27 L CB 0.913 42.245 42.059 -1.211 0.000 1.211 27 L HN 0.198 nan 8.230 nan 0.000 0.427 28 V N 7.488 127.471 119.914 0.115 0.000 2.417 28 V HA 0.510 4.628 4.120 -0.004 0.000 0.291 28 V C -2.030 174.268 176.094 0.339 0.000 1.024 28 V CA -1.658 60.771 62.300 0.216 0.000 0.861 28 V CB 1.510 33.413 31.823 0.133 0.000 0.985 28 V HN 0.646 nan 8.190 nan 0.000 0.436 29 P HA 0.121 nan 4.420 nan 0.000 0.268 29 P C -0.534 176.851 177.300 0.141 0.000 1.205 29 P CA 0.086 63.318 63.100 0.220 0.000 0.771 29 P CB 0.979 32.774 31.700 0.159 0.000 0.858 30 V N 5.497 125.476 119.914 0.108 0.000 2.465 30 V HA 0.226 4.344 4.120 -0.004 0.000 0.279 30 V C -1.913 174.307 176.094 0.209 0.000 1.045 30 V CA -1.869 60.536 62.300 0.176 0.000 0.938 30 V CB 0.736 32.663 31.823 0.174 0.000 0.986 30 V HN 0.535 nan 8.190 nan 0.000 0.467 31 P HA 0.070 nan 4.420 nan 0.000 0.265 31 P C 1.149 178.422 177.300 -0.045 0.000 1.193 31 P CA 0.104 63.222 63.100 0.030 0.000 0.765 31 P CB 0.387 32.097 31.700 0.017 0.000 0.823 32 T N 0.001 114.376 114.554 -0.299 0.000 2.778 32 T HA -0.245 4.103 4.350 -0.004 0.000 0.269 32 T C 1.319 175.749 174.700 -0.450 0.000 1.050 32 T CA 1.643 63.272 62.100 -0.786 0.000 1.137 32 T CB -1.008 67.471 68.868 -0.649 0.000 0.860 32 T HN 0.464 nan 8.240 nan 0.000 0.468 33 N N 2.035 120.605 118.700 -0.217 0.000 2.443 33 N HA -0.047 4.690 4.740 -0.004 0.000 0.184 33 N C 1.396 176.854 175.510 -0.086 0.000 1.037 33 N CA 0.819 53.789 53.050 -0.133 0.000 0.896 33 N CB -0.831 37.602 38.487 -0.091 0.000 0.959 33 N HN 0.474 nan 8.380 nan 0.000 0.442 34 L N -0.986 120.214 121.223 -0.040 0.000 2.640 34 L HA 0.245 4.582 4.340 -0.004 0.000 0.230 34 L C -0.238 176.606 176.870 -0.043 0.000 1.123 34 L CA -0.462 54.350 54.840 -0.046 0.000 0.900 34 L CB -0.258 41.785 42.059 -0.025 0.000 1.146 34 L HN -0.078 nan 8.230 nan 0.000 0.484 35 Y N 1.188 121.360 120.300 -0.212 0.000 2.721 35 Y HA 0.256 4.804 4.550 -0.004 0.000 0.329 35 Y C 1.495 177.226 175.900 -0.282 0.000 1.211 35 Y CA 0.640 58.604 58.100 -0.226 0.000 1.512 35 Y CB 0.234 38.642 38.460 -0.087 0.000 1.249 35 Y HN 0.241 nan 8.280 nan 0.000 0.549 36 G N 2.639 111.113 108.800 -0.544 0.000 2.213 36 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.226 36 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.226 36 G C -0.257 174.166 174.900 -0.794 0.000 0.992 36 G CA -0.111 44.539 45.100 -0.749 0.000 0.632 36 G HN 0.530 nan 8.290 nan 0.000 0.511 37 D N 0.931 120.856 120.400 -0.791 0.000 2.485 37 D HA 0.553 5.191 4.640 -0.004 0.000 0.221 37 D C -0.320 175.494 176.300 -0.811 0.000 1.112 37 D CA -0.168 53.467 54.000 -0.608 0.000 0.911 37 D CB -0.023 40.517 40.800 -0.433 0.000 1.019 37 D HN 0.178 nan 8.370 nan 0.000 0.516 38 F N 1.651 121.263 119.950 -0.562 0.000 2.405 38 F HA 0.342 4.867 4.527 -0.004 0.000 0.355 38 F C 0.721 176.415 175.800 -0.177 0.000 1.121 38 F CA -0.874 56.736 58.000 -0.651 0.000 1.112 38 F CB 0.614 38.834 39.000 -1.301 0.000 1.126 38 F HN 0.151 nan 8.300 nan 0.000 0.481 39 F N 1.801 121.956 119.950 0.342 0.000 2.504 39 F HA 0.063 4.588 4.527 -0.004 0.000 0.369 39 F C 1.834 177.940 175.800 0.509 0.000 1.082 39 F CA -0.176 58.044 58.000 0.368 0.000 1.216 39 F CB 1.079 40.277 39.000 0.331 0.000 1.108 39 F HN 0.603 nan 8.300 nan 0.000 0.554 40 T N -0.929 113.970 114.554 0.575 0.000 3.072 40 T HA -0.018 4.330 4.350 -0.004 0.000 0.266 40 T C 1.681 176.564 174.700 0.304 0.000 1.127 40 T CA 0.731 63.094 62.100 0.438 0.000 1.107 40 T CB -0.207 68.796 68.868 0.226 0.000 0.910 40 T HN 0.710 nan 8.240 nan 0.000 0.513 41 G N 0.357 109.342 108.800 0.309 0.000 3.284 41 G HA2 0.323 4.281 3.960 -0.004 0.000 0.236 41 G HA3 0.323 4.281 3.960 -0.004 0.000 0.236 41 G C -0.438 174.558 174.900 0.160 0.000 1.158 41 G CA -0.387 44.813 45.100 0.166 0.000 0.774 41 G HN 0.391 nan 8.290 nan 0.000 0.545 42 D N -0.658 119.933 120.400 0.317 0.000 2.533 42 D HA 0.712 5.350 4.640 -0.004 0.000 0.247 42 D C -0.458 176.063 176.300 0.368 0.000 1.056 42 D CA -0.299 53.846 54.000 0.241 0.000 1.054 42 D CB 2.009 42.912 40.800 0.172 0.000 1.400 42 D HN 0.088 nan 8.370 nan 0.000 0.533 43 A N 0.275 123.217 122.820 0.204 0.000 2.386 43 A HA 0.732 5.049 4.320 -0.004 0.000 0.311 43 A C -1.691 176.072 177.584 0.299 0.000 1.068 43 A CA -0.490 51.760 52.037 0.355 0.000 0.743 43 A CB 0.965 20.084 19.000 0.198 0.000 1.258 43 A HN 0.448 nan 8.150 nan 0.000 0.429 44 Y N -0.314 120.299 120.300 0.522 0.000 2.605 44 Y HA 0.622 5.169 4.550 -0.004 0.000 0.343 44 Y C -0.228 175.970 175.900 0.496 0.000 1.036 44 Y CA -0.996 57.407 58.100 0.505 0.000 1.065 44 Y CB 2.369 41.190 38.460 0.602 0.000 1.288 44 Y HN 0.422 nan 8.280 nan 0.000 0.481 45 V N 3.431 123.738 119.914 0.656 0.000 2.483 45 V HA 0.477 4.595 4.120 -0.004 0.000 0.297 45 V C -0.999 175.500 176.094 0.675 0.000 1.027 45 V CA -0.640 62.013 62.300 0.590 0.000 0.855 45 V CB 1.451 33.518 31.823 0.407 0.000 0.995 45 V HN 0.467 nan 8.190 nan 0.000 0.424 46 I N 5.854 126.800 120.570 0.626 0.000 2.406 46 I HA 0.517 4.685 4.170 -0.004 0.000 0.290 46 I C -0.684 175.745 176.117 0.520 0.000 0.999 46 I CA -0.436 61.186 61.300 0.537 0.000 1.124 46 I CB 1.778 40.179 38.000 0.668 0.000 1.289 46 I HN 0.447 nan 8.210 nan 0.000 0.441 47 L N 6.940 128.395 121.223 0.386 0.000 2.319 47 L HA 0.611 4.949 4.340 -0.004 0.000 0.281 47 L C -0.616 176.344 176.870 0.149 0.000 1.005 47 L CA -0.625 54.420 54.840 0.343 0.000 0.828 47 L CB 0.943 43.253 42.059 0.418 0.000 1.227 47 L HN 0.445 nan 8.230 nan 0.000 0.415 48 K N 3.075 123.556 120.400 0.135 0.000 2.316 48 K HA 0.545 4.863 4.320 -0.004 0.000 0.267 48 K C -1.003 175.648 176.600 0.085 0.000 1.025 48 K CA -0.110 56.119 56.287 -0.098 0.000 0.896 48 K CB 0.904 33.151 32.500 -0.421 0.000 1.124 48 K HN 0.671 nan 8.250 nan 0.000 0.451 49 T N 3.652 118.245 114.554 0.065 0.000 2.749 49 T HA 0.410 4.758 4.350 -0.004 0.000 0.287 49 T C -0.848 173.840 174.700 -0.019 0.000 0.970 49 T CA -0.618 61.540 62.100 0.097 0.000 0.980 49 T CB 1.009 69.986 68.868 0.180 0.000 0.924 49 T HN 0.257 nan 8.240 nan 0.000 0.456 50 V N 3.823 123.702 119.914 -0.059 0.000 2.448 50 V HA 0.366 4.484 4.120 -0.004 0.000 0.295 50 V C 0.095 176.136 176.094 -0.088 0.000 1.025 50 V CA -0.971 61.294 62.300 -0.058 0.000 0.859 50 V CB 1.846 33.654 31.823 -0.026 0.000 0.988 50 V HN 0.808 nan 8.190 nan 0.000 0.431 51 Q N 3.963 123.726 119.800 -0.062 0.000 2.337 51 Q HA 0.391 4.729 4.340 -0.004 0.000 0.270 51 Q C -1.155 174.814 176.000 -0.053 0.000 1.002 51 Q CA 0.515 56.282 55.803 -0.058 0.000 0.888 51 Q CB 0.715 29.431 28.738 -0.036 0.000 1.222 51 Q HN 0.651 nan 8.270 nan 0.000 0.400 52 L N 4.128 125.316 121.223 -0.057 0.000 2.331 52 L HA 0.469 4.807 4.340 -0.004 0.000 0.275 52 L C 1.213 178.067 176.870 -0.026 0.000 1.022 52 L CA -0.888 53.927 54.840 -0.041 0.000 0.812 52 L CB 1.419 43.448 42.059 -0.050 0.000 1.257 52 L HN 0.815 nan 8.230 nan 0.000 0.435 53 R N 1.423 121.913 120.500 -0.017 0.000 2.139 53 R HA -0.207 4.130 4.340 -0.004 0.000 0.243 53 R C 1.535 177.829 176.300 -0.010 0.000 1.145 53 R CA 2.093 58.187 56.100 -0.011 0.000 0.976 53 R CB -1.123 29.173 30.300 -0.007 0.000 0.866 53 R HN 0.750 nan 8.270 nan 0.000 0.449 54 N N -0.364 118.330 118.700 -0.011 0.000 2.453 54 N HA 0.109 4.846 4.740 -0.004 0.000 0.183 54 N C 1.790 177.296 175.510 -0.008 0.000 1.041 54 N CA 1.461 54.507 53.050 -0.007 0.000 0.900 54 N CB -0.272 38.212 38.487 -0.006 0.000 0.961 54 N HN 0.673 nan 8.380 nan 0.000 0.443 55 G N -0.523 108.268 108.800 -0.014 0.000 2.436 55 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.204 55 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.204 55 G C 0.090 174.978 174.900 -0.019 0.000 1.026 55 G CA 0.287 45.380 45.100 -0.011 0.000 0.658 55 G HN 1.089 nan 8.290 nan 0.000 0.499 56 N N 1.750 120.435 118.700 -0.025 0.000 2.482 56 N HA 0.507 5.245 4.740 -0.004 0.000 0.260 56 N C 0.141 175.589 175.510 -0.104 0.000 1.236 56 N CA -0.227 52.799 53.050 -0.040 0.000 0.938 56 N CB 0.631 39.104 38.487 -0.023 0.000 1.128 56 N HN 0.517 nan 8.380 nan 0.000 0.448 57 L N -0.456 120.652 121.223 -0.191 0.000 2.357 57 L HA 0.341 4.679 4.340 -0.004 0.000 0.273 57 L C 0.914 177.420 176.870 -0.607 0.000 1.080 57 L CA -0.808 53.810 54.840 -0.370 0.000 0.803 57 L CB 0.627 42.436 42.059 -0.416 0.000 1.174 57 L HN 0.580 nan 8.230 nan 0.000 0.443 58 Q N 1.820 121.365 119.800 -0.425 0.000 2.259 58 Q HA 0.365 4.702 4.340 -0.004 0.000 0.249 58 Q C -1.809 173.992 176.000 -0.332 0.000 0.914 58 Q CA -0.396 55.230 55.803 -0.295 0.000 0.904 58 Q CB 0.982 29.666 28.738 -0.090 0.000 1.213 58 Q HN 0.548 nan 8.270 nan 0.000 0.428 59 Y N 1.765 122.124 120.300 0.098 0.000 2.425 59 Y HA 0.368 4.916 4.550 -0.004 0.000 0.344 59 Y C -1.076 174.925 175.900 0.167 0.000 0.969 59 Y CA -1.012 57.162 58.100 0.122 0.000 1.052 59 Y CB 2.353 40.880 38.460 0.110 0.000 1.215 59 Y HN 0.653 nan 8.280 nan 0.000 0.451 60 D N 3.117 123.760 120.400 0.405 0.000 2.788 60 D HA 0.462 5.100 4.640 -0.004 0.000 0.247 60 D C -1.357 175.207 176.300 0.440 0.000 1.236 60 D CA -0.293 53.958 54.000 0.418 0.000 0.898 60 D CB 1.754 42.866 40.800 0.519 0.000 1.401 60 D HN 0.310 nan 8.370 nan 0.000 0.549 61 L N 2.998 124.417 121.223 0.328 0.000 2.296 61 L HA 0.513 4.851 4.340 -0.004 0.000 0.286 61 L C -0.804 176.254 176.870 0.313 0.000 1.023 61 L CA -0.635 54.414 54.840 0.348 0.000 0.812 61 L CB 0.986 43.179 42.059 0.223 0.000 1.223 61 L HN 0.449 nan 8.230 nan 0.000 0.421 62 H N 2.001 121.346 119.070 0.458 0.000 2.547 62 H HA 0.376 4.930 4.556 -0.004 0.000 0.342 62 H C -1.231 174.326 175.328 0.381 0.000 1.048 62 H CA -0.554 55.710 56.048 0.360 0.000 1.204 62 H CB 1.206 31.138 29.762 0.282 0.000 1.493 62 H HN 0.381 nan 8.280 nan 0.000 0.511 63 Y N 0.179 120.628 120.300 0.247 0.000 2.334 63 Y HA 0.328 4.875 4.550 -0.004 0.000 0.336 63 Y C -0.803 175.205 175.900 0.181 0.000 0.960 63 Y CA -1.562 56.685 58.100 0.244 0.000 1.164 63 Y CB 0.800 39.364 38.460 0.174 0.000 1.155 63 Y HN 0.629 nan 8.280 nan 0.000 0.478 64 W N 7.162 128.520 121.300 0.096 0.000 2.361 64 W HA 0.652 5.310 4.660 -0.003 0.000 0.309 64 W C -1.730 174.831 176.519 0.069 0.000 1.122 64 W CA -1.117 56.167 57.345 -0.101 0.000 1.208 64 W CB 1.031 30.340 29.460 -0.252 0.000 1.246 64 W HN 0.581 nan 8.180 nan 0.000 0.490 65 L N 7.712 128.546 121.223 -0.648 0.000 2.294 65 L HA 0.506 4.844 4.340 -0.004 0.000 0.283 65 L C 0.957 177.209 176.870 -1.030 0.000 1.015 65 L CA -1.050 53.467 54.840 -0.538 0.000 0.831 65 L CB 0.833 42.712 42.059 -0.301 0.000 1.217 65 L HN 0.625 nan 8.230 nan 0.000 0.420 66 G N 0.988 109.368 108.800 -0.698 0.000 2.491 66 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.242 66 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.242 66 G C 0.714 175.449 174.900 -0.274 0.000 1.266 66 G CA -0.256 44.544 45.100 -0.500 0.000 0.844 66 G HN 0.796 nan 8.290 nan 0.000 0.571 67 N N 0.603 119.169 118.700 -0.224 0.000 2.258 67 N HA -0.134 4.603 4.740 -0.004 0.000 0.187 67 N C 1.604 177.081 175.510 -0.055 0.000 1.012 67 N CA 1.711 54.685 53.050 -0.127 0.000 0.870 67 N CB 0.139 38.575 38.487 -0.086 0.000 0.977 67 N HN 0.598 nan 8.380 nan 0.000 0.434 68 E N -0.689 119.504 120.200 -0.012 0.000 2.501 68 E HA 0.162 4.510 4.350 -0.004 0.000 0.200 68 E C -0.096 176.515 176.600 0.018 0.000 1.016 68 E CA -0.283 56.126 56.400 0.014 0.000 0.921 68 E CB 0.000 29.725 29.700 0.041 0.000 1.034 68 E HN 0.467 nan 8.360 nan 0.000 0.468 69 C N 0.753 120.059 119.300 0.010 0.000 2.676 69 C HA 0.564 5.021 4.460 -0.004 0.000 0.416 69 C C 1.150 176.136 174.990 -0.008 0.000 1.299 69 C CA -1.192 57.833 59.018 0.011 0.000 2.048 69 C CB 0.290 28.045 27.740 0.026 0.000 2.713 69 C HN 0.349 nan 8.230 nan 0.000 0.624 70 S N 1.711 117.397 115.700 -0.024 0.000 2.645 70 S HA 0.201 4.669 4.470 -0.004 0.000 0.266 70 S C 0.852 175.445 174.600 -0.011 0.000 1.258 70 S CA 0.029 58.226 58.200 -0.006 0.000 0.990 70 S CB 0.884 64.074 63.200 -0.017 0.000 0.967 70 S HN 0.984 nan 8.310 nan 0.000 0.556 71 Q N 0.840 120.685 119.800 0.075 0.000 2.152 71 Q HA -0.239 4.099 4.340 -0.004 0.000 0.206 71 Q C 1.619 177.631 176.000 0.020 0.000 0.985 71 Q CA 2.266 58.133 55.803 0.107 0.000 0.863 71 Q CB -0.378 28.507 28.738 0.245 0.000 0.904 71 Q HN 0.923 nan 8.270 nan 0.000 0.422 72 D N -0.619 119.652 120.400 -0.214 0.000 2.178 72 D HA -0.203 4.435 4.640 -0.004 0.000 0.202 72 D C 1.236 177.339 176.300 -0.329 0.000 0.974 72 D CA 1.203 54.921 54.000 -0.471 0.000 0.841 72 D CB -0.229 39.775 40.800 -1.327 0.000 0.953 72 D HN 0.471 nan 8.370 nan 0.000 0.478 73 E N 0.755 120.794 120.200 -0.269 0.000 2.046 73 E HA -0.124 4.224 4.350 -0.004 0.000 0.190 73 E C 2.464 179.036 176.600 -0.046 0.000 0.982 73 E CA 1.549 57.855 56.400 -0.157 0.000 0.800 73 E CB 0.033 29.664 29.700 -0.115 0.000 0.756 73 E HN 0.404 nan 8.360 nan 0.000 0.449 74 S N 0.308 115.996 115.700 -0.020 0.000 2.383 74 S HA -0.069 4.399 4.470 -0.004 0.000 0.227 74 S C 2.205 176.811 174.600 0.010 0.000 1.026 74 S CA 0.909 59.128 58.200 0.032 0.000 0.981 74 S CB -0.620 62.596 63.200 0.027 0.000 0.818 74 S HN 0.306 nan 8.310 nan 0.000 0.472 75 G N 1.640 110.427 108.800 -0.023 0.000 2.418 75 G HA2 0.073 4.030 3.960 -0.004 0.000 0.217 75 G HA3 0.073 4.030 3.960 -0.004 0.000 0.217 75 G C 1.678 176.503 174.900 -0.125 0.000 1.158 75 G CA 0.814 45.886 45.100 -0.046 0.000 0.771 75 G HN 0.761 nan 8.290 nan 0.000 0.545 76 A N 1.217 123.944 122.820 -0.154 0.000 1.902 76 A HA 0.276 4.594 4.320 -0.004 0.000 0.217 76 A C 2.829 180.240 177.584 -0.289 0.000 1.181 76 A CA 2.240 54.067 52.037 -0.350 0.000 0.623 76 A CB -0.836 18.001 19.000 -0.272 0.000 0.818 76 A HN 0.791 nan 8.150 nan 0.000 0.443 77 A N -0.068 122.748 122.820 -0.007 0.000 1.908 77 A HA 0.105 4.423 4.320 -0.004 0.000 0.218 77 A C 2.512 180.041 177.584 -0.092 0.000 1.181 77 A CA 2.285 54.408 52.037 0.144 0.000 0.627 77 A CB -1.040 18.107 19.000 0.245 0.000 0.818 77 A HN 1.071 nan 8.150 nan 0.000 0.445 78 A N -0.191 122.456 122.820 -0.289 0.000 1.902 78 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 78 A C 2.127 179.485 177.584 -0.377 0.000 1.181 78 A CA 1.539 53.193 52.037 -0.639 0.000 0.623 78 A CB -0.587 18.159 19.000 -0.423 0.000 0.818 78 A HN 0.501 nan 8.150 nan 0.000 0.443 79 I N -1.740 118.670 120.570 -0.267 0.000 2.252 79 I HA -0.215 3.952 4.170 -0.004 0.000 0.245 79 I C 2.253 178.309 176.117 -0.101 0.000 1.102 79 I CA 1.191 62.362 61.300 -0.214 0.000 1.385 79 I CB -0.401 37.435 38.000 -0.272 0.000 1.064 79 I HN 0.342 nan 8.210 nan 0.000 0.414 80 F N 0.706 120.609 119.950 -0.079 0.000 2.216 80 F HA -0.233 4.292 4.527 -0.003 0.000 0.300 80 F C 2.687 178.422 175.800 -0.108 0.000 1.085 80 F CA 1.177 59.147 58.000 -0.051 0.000 1.326 80 F CB -0.556 38.398 39.000 -0.077 0.000 1.027 80 F HN 0.020 nan 8.300 nan 0.000 0.497 81 T N -0.255 114.322 114.554 0.039 0.000 2.746 81 T HA -0.149 4.198 4.350 -0.004 0.000 0.267 81 T C 2.100 176.778 174.700 -0.037 0.000 1.039 81 T CA 1.257 63.336 62.100 -0.034 0.000 1.142 81 T CB -0.443 68.345 68.868 -0.132 0.000 0.866 81 T HN 0.016 nan 8.240 nan 0.000 0.444 82 V N 1.487 121.370 119.914 -0.051 0.000 2.358 82 V HA -0.192 3.925 4.120 -0.004 0.000 0.246 82 V C 2.588 178.707 176.094 0.042 0.000 1.047 82 V CA 1.611 63.900 62.300 -0.018 0.000 1.035 82 V CB -0.649 31.151 31.823 -0.039 0.000 0.658 82 V HN 0.516 nan 8.190 nan 0.000 0.452 83 Q N -0.526 119.335 119.800 0.102 0.000 2.084 83 Q HA -0.141 4.197 4.340 -0.004 0.000 0.202 83 Q C 2.316 178.466 176.000 0.251 0.000 0.978 83 Q CA 1.448 57.393 55.803 0.236 0.000 0.844 83 Q CB -0.199 28.769 28.738 0.384 0.000 0.898 83 Q HN 0.533 nan 8.270 nan 0.000 0.426 84 L N 0.537 121.735 121.223 -0.041 0.000 2.093 84 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 84 L C 2.202 179.006 176.870 -0.110 0.000 1.085 84 L CA 0.864 55.485 54.840 -0.365 0.000 0.755 84 L CB -0.284 41.411 42.059 -0.607 0.000 0.904 84 L HN 0.239 nan 8.230 nan 0.000 0.435 85 D N 0.199 120.575 120.400 -0.040 0.000 2.097 85 D HA -0.221 4.417 4.640 -0.004 0.000 0.195 85 D C 1.719 178.044 176.300 0.043 0.000 0.989 85 D CA 1.366 55.365 54.000 -0.002 0.000 0.827 85 D CB 0.031 40.841 40.800 0.016 0.000 0.966 85 D HN 0.179 nan 8.370 nan 0.000 0.456 86 D N -0.883 119.563 120.400 0.077 0.000 2.104 86 D HA -0.202 4.436 4.640 -0.004 0.000 0.194 86 D C 1.909 178.285 176.300 0.127 0.000 0.994 86 D CA 0.783 54.841 54.000 0.096 0.000 0.830 86 D CB -0.644 40.222 40.800 0.111 0.000 0.959 86 D HN 0.373 nan 8.370 nan 0.000 0.452 87 Y N 0.859 121.193 120.300 0.058 0.000 2.224 87 Y HA -0.089 4.458 4.550 -0.004 0.000 0.289 87 Y C 1.580 177.483 175.900 0.006 0.000 1.146 87 Y CA 1.139 59.286 58.100 0.078 0.000 1.182 87 Y CB -0.054 38.511 38.460 0.175 0.000 0.983 87 Y HN -0.083 nan 8.280 nan 0.000 0.524 88 L N 1.611 122.899 121.223 0.109 0.000 2.779 88 L HA 0.041 4.379 4.340 -0.004 0.000 0.239 88 L C 0.097 176.991 176.870 0.040 0.000 1.245 88 L CA 0.117 54.958 54.840 0.001 0.000 1.064 88 L CB -0.782 41.142 42.059 -0.226 0.000 1.350 88 L HN 0.317 nan 8.230 nan 0.000 0.455 89 N N 0.800 119.512 118.700 0.019 0.000 2.708 89 N HA -0.223 4.514 4.740 -0.004 0.000 0.249 89 N C 1.107 176.649 175.510 0.053 0.000 1.097 89 N CA 0.912 53.980 53.050 0.030 0.000 0.710 89 N CB -1.229 37.278 38.487 0.033 0.000 1.032 89 N HN 0.708 nan 8.380 nan 0.000 0.551 90 G N -0.092 108.741 108.800 0.055 0.000 2.198 90 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.260 90 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.260 90 G C 0.945 175.897 174.900 0.086 0.000 1.025 90 G CA 0.653 45.788 45.100 0.059 0.000 0.769 90 G HN 0.552 nan 8.290 nan 0.000 0.507 91 R N -0.336 120.246 120.500 0.135 0.000 2.297 91 R HA 0.402 4.739 4.340 -0.004 0.000 0.197 91 R C 1.349 177.794 176.300 0.242 0.000 0.943 91 R CA 0.819 57.040 56.100 0.202 0.000 1.038 91 R CB 0.260 30.748 30.300 0.314 0.000 0.957 91 R HN 0.688 nan 8.270 nan 0.000 0.484 92 A N 1.389 124.324 122.820 0.193 0.000 2.310 92 A HA 0.455 4.773 4.320 -0.004 0.000 0.299 92 A C 0.044 177.696 177.584 0.112 0.000 1.147 92 A CA -0.438 51.716 52.037 0.195 0.000 0.818 92 A CB 1.118 20.199 19.000 0.134 0.000 1.096 92 A HN -0.019 nan 8.150 nan 0.000 0.495 93 V N 3.167 123.148 119.914 0.112 0.000 2.407 93 V HA 0.225 4.343 4.120 -0.004 0.000 0.278 93 V C 0.141 176.153 176.094 -0.136 0.000 1.037 93 V CA -0.248 62.039 62.300 -0.023 0.000 0.900 93 V CB 1.107 32.932 31.823 0.003 0.000 0.983 93 V HN 0.991 nan 8.190 nan 0.000 0.459 94 Q N 4.295 123.967 119.800 -0.212 0.000 2.230 94 Q HA 0.527 4.865 4.340 -0.004 0.000 0.253 94 Q C -0.991 174.772 176.000 -0.396 0.000 0.919 94 Q CA -0.517 55.207 55.803 -0.132 0.000 0.908 94 Q CB 1.615 30.382 28.738 0.047 0.000 1.245 94 Q HN 0.714 nan 8.270 nan 0.000 0.437 95 H N 1.386 120.415 119.070 -0.069 0.000 2.689 95 H HA 0.307 4.861 4.556 -0.004 0.000 0.346 95 H C -0.960 174.142 175.328 -0.376 0.000 1.037 95 H CA -0.669 55.265 56.048 -0.189 0.000 1.234 95 H CB 1.886 31.442 29.762 -0.343 0.000 1.572 95 H HN 0.449 nan 8.280 nan 0.000 0.524 96 R N 2.496 122.751 120.500 -0.409 0.000 2.221 96 R HA 0.124 4.462 4.340 -0.004 0.000 0.327 96 R C -0.764 175.249 176.300 -0.478 0.000 1.033 96 R CA -0.413 55.136 56.100 -0.918 0.000 0.887 96 R CB 0.583 30.521 30.300 -0.604 0.000 1.057 96 R HN 0.558 nan 8.270 nan 0.000 0.455 97 E N 4.589 124.484 120.200 -0.509 0.000 2.141 97 E HA 0.182 4.529 4.350 -0.004 0.000 0.259 97 E C -0.851 175.461 176.600 -0.480 0.000 0.883 97 E CA -0.620 55.547 56.400 -0.387 0.000 0.744 97 E CB 2.023 31.402 29.700 -0.535 0.000 1.150 97 E HN 0.301 nan 8.360 nan 0.000 0.420 98 V N 2.902 122.614 119.914 -0.336 0.000 2.481 98 V HA 0.100 4.218 4.120 -0.004 0.000 0.286 98 V C 0.703 176.613 176.094 -0.307 0.000 1.042 98 V CA -0.688 61.385 62.300 -0.379 0.000 0.928 98 V CB 1.549 33.251 31.823 -0.202 0.000 0.986 98 V HN 0.622 nan 8.190 nan 0.000 0.462 99 Q N 2.914 122.347 119.800 -0.612 0.000 2.308 99 Q HA 0.168 4.506 4.340 -0.004 0.000 0.313 99 Q C 1.192 177.154 176.000 -0.063 0.000 1.075 99 Q CA 1.252 56.810 55.803 -0.409 0.000 0.995 99 Q CB 0.114 28.474 28.738 -0.630 0.000 1.107 99 Q HN 1.224 nan 8.270 nan 0.000 0.380 100 G N 3.560 112.373 108.800 0.021 0.000 2.199 100 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.254 100 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.254 100 G C 0.042 174.486 174.900 -0.759 0.000 0.982 100 G CA 0.230 45.180 45.100 -0.249 0.000 0.632 100 G HN 0.650 nan 8.290 nan 0.000 0.529 101 F N 1.216 121.179 119.950 0.022 0.000 2.802 101 F HA 0.409 4.934 4.527 -0.003 0.000 0.346 101 F C 0.529 176.330 175.800 0.002 0.000 1.229 101 F CA -0.831 57.169 58.000 -0.000 0.000 1.142 101 F CB 0.530 39.500 39.000 -0.049 0.000 1.146 101 F HN 0.030 nan 8.300 nan 0.000 0.510 102 E N 1.003 121.292 120.200 0.148 0.000 2.415 102 E HA 0.224 4.572 4.350 -0.004 0.000 0.262 102 E C 0.614 177.295 176.600 0.135 0.000 1.038 102 E CA -0.090 56.398 56.400 0.146 0.000 0.921 102 E CB 0.455 30.347 29.700 0.320 0.000 0.950 102 E HN 0.247 nan 8.360 nan 0.000 0.438 103 S N 1.296 117.066 115.700 0.117 0.000 2.584 103 S HA 0.247 4.715 4.470 -0.004 0.000 0.270 103 S C 1.135 175.779 174.600 0.072 0.000 1.346 103 S CA -0.285 57.971 58.200 0.092 0.000 1.018 103 S CB 1.372 64.623 63.200 0.086 0.000 0.899 103 S HN 0.608 nan 8.310 nan 0.000 0.542 104 A N 2.199 125.038 122.820 0.031 0.000 1.902 104 A HA -0.022 4.295 4.320 -0.004 0.000 0.217 104 A C 2.289 179.828 177.584 -0.075 0.000 1.181 104 A CA 2.025 54.059 52.037 -0.006 0.000 0.623 104 A CB -1.903 17.096 19.000 -0.001 0.000 0.818 104 A HN 0.905 nan 8.150 nan 0.000 0.443 105 T N -0.710 113.788 114.554 -0.092 0.000 2.635 105 T HA -0.188 4.159 4.350 -0.004 0.000 0.267 105 T C 1.621 175.948 174.700 -0.621 0.000 1.040 105 T CA 1.785 63.750 62.100 -0.224 0.000 1.156 105 T CB -0.432 68.361 68.868 -0.124 0.000 0.863 105 T HN 0.485 nan 8.240 nan 0.000 0.430 106 F N 1.567 121.103 119.950 -0.689 0.000 2.102 106 F HA -0.012 4.513 4.527 -0.003 0.000 0.298 106 F C 2.007 177.544 175.800 -0.439 0.000 1.105 106 F CA 1.095 58.549 58.000 -0.910 0.000 1.239 106 F CB -0.550 38.210 39.000 -0.400 0.000 0.991 106 F HN 0.044 nan 8.300 nan 0.000 0.474 107 L N -0.078 121.079 121.223 -0.110 0.000 2.079 107 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 107 L C 2.703 179.527 176.870 -0.078 0.000 1.081 107 L CA 1.347 56.172 54.840 -0.026 0.000 0.752 107 L CB -1.562 40.513 42.059 0.027 0.000 0.896 107 L HN 0.350 nan 8.230 nan 0.000 0.433 108 G N -1.372 107.308 108.800 -0.200 0.000 2.498 108 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.219 108 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.219 108 G C 1.170 175.973 174.900 -0.161 0.000 1.119 108 G CA 0.191 45.199 45.100 -0.154 0.000 0.766 108 G HN 0.285 nan 8.290 nan 0.000 0.552 109 Y N -0.117 119.910 120.300 -0.455 0.000 2.509 109 Y HA 0.193 4.741 4.550 -0.004 0.000 0.293 109 Y C 0.455 175.777 175.900 -0.962 0.000 1.133 109 Y CA -0.940 56.680 58.100 -0.800 0.000 1.283 109 Y CB -0.408 37.291 38.460 -1.267 0.000 1.001 109 Y HN 0.145 nan 8.280 nan 0.000 0.555 110 F N -0.434 119.462 119.950 -0.090 0.000 2.307 110 F HA 0.443 4.968 4.527 -0.004 0.000 0.369 110 F C 1.192 176.940 175.800 -0.085 0.000 1.076 110 F CA -0.768 57.172 58.000 -0.100 0.000 1.149 110 F CB 0.316 39.226 39.000 -0.149 0.000 1.410 110 F HN -0.188 nan 8.300 nan 0.000 0.481 111 K N 0.439 120.847 120.400 0.014 0.000 2.113 111 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 111 K C 2.167 178.770 176.600 0.005 0.000 1.047 111 K CA 2.116 58.400 56.287 -0.005 0.000 0.928 111 K CB -0.785 31.701 32.500 -0.024 0.000 0.716 111 K HN 0.526 nan 8.250 nan 0.000 0.446 112 S N -1.073 114.639 115.700 0.020 0.000 2.527 112 S HA 0.352 4.820 4.470 -0.004 0.000 0.222 112 S C 0.874 175.465 174.600 -0.015 0.000 0.985 112 S CA 1.169 59.367 58.200 -0.004 0.000 0.921 112 S CB -0.692 62.502 63.200 -0.010 0.000 0.772 112 S HN 1.718 nan 8.310 nan 0.000 0.529 113 G N 1.297 110.105 108.800 0.014 0.000 3.190 113 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.686 113 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.686 113 G C -0.701 174.140 174.900 -0.098 0.000 1.033 113 G CA -0.423 44.658 45.100 -0.032 0.000 0.797 113 G HN 0.975 nan 8.290 nan 0.000 0.567 114 L N -0.275 120.836 121.223 -0.187 0.000 2.453 114 L HA 0.967 5.304 4.340 -0.004 0.000 0.261 114 L C 0.224 176.882 176.870 -0.353 0.000 1.179 114 L CA -0.670 53.943 54.840 -0.378 0.000 0.813 114 L CB 0.617 42.298 42.059 -0.631 0.000 1.110 114 L HN 0.567 nan 8.230 nan 0.000 0.466 115 K N 1.512 121.719 120.400 -0.321 0.000 2.375 115 K HA 0.562 4.880 4.320 -0.004 0.000 0.249 115 K C -1.535 174.993 176.600 -0.122 0.000 0.942 115 K CA -0.180 55.935 56.287 -0.288 0.000 0.806 115 K CB 1.710 34.086 32.500 -0.207 0.000 1.227 115 K HN 0.590 nan 8.250 nan 0.000 0.430 116 Y N 1.441 121.718 120.300 -0.039 0.000 2.360 116 Y HA 0.419 4.967 4.550 -0.004 0.000 0.337 116 Y C -0.016 175.884 175.900 0.000 0.000 1.039 116 Y CA -1.102 57.017 58.100 0.032 0.000 1.109 116 Y CB 1.852 40.382 38.460 0.117 0.000 1.201 116 Y HN 0.387 nan 8.280 nan 0.000 0.458 117 K N 2.396 122.897 120.400 0.170 0.000 2.482 117 K HA 0.452 4.769 4.320 -0.004 0.000 0.251 117 K C -1.300 175.446 176.600 0.242 0.000 0.936 117 K CA -1.244 55.097 56.287 0.090 0.000 0.791 117 K CB 2.020 34.438 32.500 -0.137 0.000 1.213 117 K HN 0.314 nan 8.250 nan 0.000 0.428 118 K N 1.565 122.109 120.400 0.241 0.000 2.355 118 K HA 0.347 4.664 4.320 -0.004 0.000 0.270 118 K C 0.623 177.452 176.600 0.381 0.000 1.003 118 K CA 1.277 57.725 56.287 0.267 0.000 0.957 118 K CB 0.929 33.532 32.500 0.172 0.000 0.939 118 K HN 1.008 nan 8.250 nan 0.000 0.482 119 G N -0.291 108.687 108.800 0.296 0.000 2.396 119 G HA2 0.266 4.224 3.960 -0.004 0.000 0.254 119 G HA3 0.266 4.224 3.960 -0.004 0.000 0.254 119 G C -0.145 174.718 174.900 -0.062 0.000 1.248 119 G CA 0.006 45.187 45.100 0.135 0.000 1.033 119 G HN 1.035 nan 8.290 nan 0.000 0.502 120 G N -2.708 105.739 108.800 -0.588 0.000 2.302 120 G HA2 0.605 4.563 3.960 -0.004 0.000 0.276 120 G HA3 0.605 4.563 3.960 -0.004 0.000 0.276 120 G C -0.080 174.573 174.900 -0.413 0.000 1.316 120 G CA 0.796 45.458 45.100 -0.730 0.000 0.988 120 G HN 2.395 nan 8.290 nan 0.000 0.479 121 V N -1.072 118.686 119.914 -0.261 0.000 2.644 121 V HA 0.876 4.993 4.120 -0.004 0.000 0.295 121 V C 0.992 177.008 176.094 -0.129 0.000 1.053 121 V CA 0.168 62.365 62.300 -0.173 0.000 0.987 121 V CB 0.875 32.615 31.823 -0.139 0.000 1.006 121 V HN 2.457 nan 8.190 nan 0.000 0.472 122 A N 3.055 125.812 122.820 -0.105 0.000 2.366 122 A HA 0.534 4.852 4.320 -0.004 0.000 0.249 122 A C 0.804 178.315 177.584 -0.121 0.000 1.084 122 A CA 0.503 52.489 52.037 -0.085 0.000 0.794 122 A CB 0.246 19.212 19.000 -0.055 0.000 1.034 122 A HN 1.628 nan 8.150 nan 0.000 0.491 123 S N 0.110 115.740 115.700 -0.115 0.000 2.566 123 S HA 0.284 4.751 4.470 -0.004 0.000 0.280 123 S C 1.268 175.722 174.600 -0.244 0.000 1.343 123 S CA 0.205 58.281 58.200 -0.206 0.000 1.036 123 S CB 0.454 63.593 63.200 -0.102 0.000 0.866 123 S HN 1.339 nan 8.310 nan 0.000 0.526 124 G N 2.633 111.126 108.800 -0.511 0.000 3.141 124 G HA2 0.239 4.196 3.960 -0.004 0.000 0.218 124 G HA3 0.239 4.196 3.960 -0.004 0.000 0.218 124 G C 0.141 175.026 174.900 -0.026 0.000 1.170 124 G CA -0.414 44.429 45.100 -0.427 0.000 0.769 124 G HN 0.583 nan 8.290 nan 0.000 0.546 125 F N 0.114 120.094 119.950 0.049 0.000 2.352 125 F HA 0.431 4.956 4.527 -0.003 0.000 0.304 125 F C 1.212 177.074 175.800 0.103 0.000 1.215 125 F CA -0.879 57.220 58.000 0.165 0.000 1.121 125 F CB 0.582 39.650 39.000 0.113 0.000 1.329 125 F HN -0.164 nan 8.300 nan 0.000 0.528 126 K N 0.000 120.635 120.400 0.392 0.000 2.780 126 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 126 K CA 0.000 56.390 56.287 0.172 0.000 0.838 126 K CB 0.000 32.560 32.500 0.100 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543