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 1nm1_1_G 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 0.000 176.107 176.094 0.021 0.000 1.182 3 V CA 0.000 62.309 62.300 0.015 0.000 1.235 3 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 4 E N 1.539 121.677 120.200 -0.103 0.000 2.914 4 E HA 0.580 4.928 4.350 -0.004 0.000 0.246 4 E C -0.620 175.822 176.600 -0.264 0.000 1.146 4 E CA 0.014 56.357 56.400 -0.095 0.000 0.803 4 E CB 0.713 30.503 29.700 0.150 0.000 1.409 4 E HN 1.845 nan 8.360 nan 0.000 0.392 5 H N 1.764 120.373 119.070 -0.768 0.000 2.615 5 H HA 0.309 4.863 4.556 -0.004 0.000 0.363 5 H C -1.608 173.548 175.328 -0.287 0.000 1.148 5 H CA -0.989 54.704 56.048 -0.591 0.000 1.401 5 H CB 1.778 30.962 29.762 -0.965 0.000 1.461 5 H HN 0.210 nan 8.280 nan 0.000 0.588 6 P HA -0.204 nan 4.420 nan 0.000 0.216 6 P C 0.921 178.277 177.300 0.094 0.000 1.150 6 P CA 1.362 64.373 63.100 -0.149 0.000 0.843 6 P CB 0.298 31.854 31.700 -0.239 0.000 0.787 7 E N -1.857 118.555 120.200 0.354 0.000 2.274 7 E HA -0.066 4.281 4.350 -0.004 0.000 0.194 7 E C 1.794 178.531 176.600 0.228 0.000 0.996 7 E CA 0.713 57.323 56.400 0.351 0.000 0.840 7 E CB -0.609 29.251 29.700 0.267 0.000 0.772 7 E HN 0.291 nan 8.360 nan 0.000 0.491 8 F N 0.695 120.520 119.950 -0.209 0.000 2.234 8 F HA -0.048 4.477 4.527 -0.004 0.000 0.299 8 F C 2.239 177.807 175.800 -0.385 0.000 1.087 8 F CA 0.489 58.160 58.000 -0.550 0.000 1.340 8 F CB -0.673 37.746 39.000 -0.969 0.000 1.031 8 F HN -0.023 nan 8.300 nan 0.000 0.500 9 L N -0.417 120.839 121.223 0.056 0.000 2.191 9 L HA -0.201 4.137 4.340 -0.004 0.000 0.212 9 L C 2.141 179.123 176.870 0.186 0.000 1.103 9 L CA 1.334 56.276 54.840 0.170 0.000 0.769 9 L CB -0.451 41.689 42.059 0.136 0.000 0.908 9 L HN 0.045 nan 8.230 nan 0.000 0.438 10 K N -0.078 120.433 120.400 0.186 0.000 2.314 10 K HA 0.171 4.489 4.320 -0.004 0.000 0.198 10 K C 0.867 177.615 176.600 0.248 0.000 1.045 10 K CA 0.184 56.599 56.287 0.213 0.000 0.988 10 K CB 0.153 32.801 32.500 0.246 0.000 0.783 10 K HN 0.177 nan 8.250 nan 0.000 0.484 11 A N 1.130 124.093 122.820 0.238 0.000 2.488 11 A HA 0.391 4.708 4.320 -0.004 0.000 0.249 11 A C 1.004 178.696 177.584 0.180 0.000 1.083 11 A CA 0.587 52.766 52.037 0.237 0.000 0.768 11 A CB -0.387 18.611 19.000 -0.003 0.000 1.017 11 A HN 0.480 nan 8.150 nan 0.000 0.496 12 G N 2.205 111.135 108.800 0.216 0.000 2.283 12 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.280 12 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.280 12 G C 0.727 175.833 174.900 0.343 0.000 1.029 12 G CA 0.908 46.200 45.100 0.322 0.000 0.840 12 G HN 0.865 nan 8.290 nan 0.000 0.505 13 K N -0.292 120.246 120.400 0.231 0.000 2.186 13 K HA 0.105 4.423 4.320 -0.004 0.000 0.202 13 K C 1.159 177.842 176.600 0.138 0.000 1.052 13 K CA 1.514 57.909 56.287 0.179 0.000 0.965 13 K CB 0.131 32.717 32.500 0.144 0.000 0.746 13 K HN 0.841 nan 8.250 nan 0.000 0.457 14 E N -0.259 120.015 120.200 0.123 0.000 2.449 14 E HA 0.323 4.671 4.350 -0.004 0.000 0.278 14 E C -2.969 173.666 176.600 0.059 0.000 0.992 14 E CA -2.678 53.766 56.400 0.072 0.000 0.807 14 E CB 0.941 30.669 29.700 0.047 0.000 1.350 14 E HN -0.268 nan 8.360 nan 0.000 0.462 15 P HA 0.297 nan 4.420 nan 0.000 0.265 15 P C -0.154 177.140 177.300 -0.011 0.000 1.193 15 P CA 0.666 63.763 63.100 -0.004 0.000 0.765 15 P CB 0.632 32.319 31.700 -0.021 0.000 0.823 16 G N 1.078 109.859 108.800 -0.031 0.000 2.350 16 G HA2 0.267 4.225 3.960 -0.004 0.000 0.282 16 G HA3 0.267 4.225 3.960 -0.004 0.000 0.282 16 G C -2.419 172.428 174.900 -0.089 0.000 1.314 16 G CA -0.759 44.306 45.100 -0.059 0.000 0.915 16 G HN 0.602 nan 8.290 nan 0.000 0.499 17 L N 0.054 121.222 121.223 -0.092 0.000 2.346 17 L HA 0.844 5.182 4.340 -0.004 0.000 0.276 17 L C -0.177 176.677 176.870 -0.027 0.000 1.006 17 L CA -0.376 54.386 54.840 -0.129 0.000 0.817 17 L CB 1.977 43.901 42.059 -0.224 0.000 1.272 17 L HN 0.708 nan 8.230 nan 0.000 0.421 18 Q N 4.536 124.241 119.800 -0.157 0.000 2.347 18 Q HA 0.701 5.039 4.340 -0.004 0.000 0.271 18 Q C -1.557 174.050 176.000 -0.655 0.000 1.064 18 Q CA -0.432 55.134 55.803 -0.395 0.000 0.800 18 Q CB 2.859 31.287 28.738 -0.517 0.000 1.304 18 Q HN 0.553 nan 8.270 nan 0.000 0.438 19 I N 1.458 121.496 120.570 -0.887 0.000 2.533 19 I HA 0.512 4.680 4.170 -0.004 0.000 0.290 19 I C -1.009 174.822 176.117 -0.477 0.000 1.056 19 I CA -0.725 60.232 61.300 -0.572 0.000 1.057 19 I CB 1.608 39.173 38.000 -0.725 0.000 1.240 19 I HN 0.399 nan 8.210 nan 0.000 0.423 20 W N 4.348 125.732 121.300 0.140 0.000 2.864 20 W HA 0.570 5.228 4.660 -0.003 0.000 0.343 20 W C -0.352 176.256 176.519 0.149 0.000 1.109 20 W CA -0.772 56.639 57.345 0.110 0.000 1.192 20 W CB 2.393 31.859 29.460 0.009 0.000 1.426 20 W HN 0.357 nan 8.180 nan 0.000 0.529 21 R N 0.966 121.610 120.500 0.241 0.000 2.589 21 R HA 0.555 4.893 4.340 -0.004 0.000 0.293 21 R C -1.078 175.211 176.300 -0.018 0.000 0.963 21 R CA -0.523 55.514 56.100 -0.105 0.000 0.905 21 R CB 1.900 32.005 30.300 -0.324 0.000 1.144 21 R HN 0.280 nan 8.270 nan 0.000 0.459 22 V N 4.001 123.893 119.914 -0.037 0.000 2.470 22 V HA 0.135 4.253 4.120 -0.004 0.000 0.276 22 V C -0.246 175.827 176.094 -0.036 0.000 1.040 22 V CA 0.369 62.694 62.300 0.041 0.000 1.008 22 V CB 1.048 32.925 31.823 0.090 0.000 0.990 22 V HN 0.802 nan 8.190 nan 0.000 0.477 23 E N 4.710 124.904 120.200 -0.010 0.000 2.279 23 E HA 0.356 4.703 4.350 -0.004 0.000 0.252 23 E C -0.724 175.849 176.600 -0.045 0.000 0.894 23 E CA -0.802 55.571 56.400 -0.044 0.000 0.785 23 E CB 1.212 30.906 29.700 -0.010 0.000 1.237 23 E HN 0.579 nan 8.360 nan 0.000 0.418 24 K N 2.392 122.694 120.400 -0.163 0.000 4.040 24 K HA -0.241 4.076 4.320 -0.004 0.000 0.279 24 K C -0.617 175.947 176.600 -0.060 0.000 0.890 24 K CA 0.609 56.757 56.287 -0.233 0.000 0.782 24 K CB -1.518 30.942 32.500 -0.066 0.000 1.613 24 K HN 0.780 nan 8.250 nan 0.000 0.440 25 F N -3.021 116.937 119.950 0.014 0.000 2.953 25 F HA -0.318 4.207 4.527 -0.004 0.000 0.292 25 F C 0.622 176.570 175.800 0.246 0.000 0.747 25 F CA 1.161 59.194 58.000 0.054 0.000 1.222 25 F CB -0.857 38.133 39.000 -0.016 0.000 1.457 25 F HN 0.520 nan 8.300 nan 0.000 0.383 26 D N 0.124 120.734 120.400 0.349 0.000 2.477 26 D HA 0.588 5.226 4.640 -0.004 0.000 0.234 26 D C -1.211 175.089 176.300 -0.001 0.000 1.048 26 D CA -0.610 53.546 54.000 0.260 0.000 0.959 26 D CB 1.601 42.507 40.800 0.177 0.000 1.408 26 D HN -0.050 nan 8.370 nan 0.000 0.496 27 L N 2.683 123.635 121.223 -0.452 0.000 2.264 27 L HA 0.457 4.795 4.340 -0.004 0.000 0.287 27 L C -1.221 175.569 176.870 -0.133 0.000 1.039 27 L CA -0.462 54.025 54.840 -0.588 0.000 0.829 27 L CB 0.934 42.214 42.059 -1.298 0.000 1.211 27 L HN 0.213 nan 8.230 nan 0.000 0.427 28 V N 7.515 127.480 119.914 0.085 0.000 2.398 28 V HA 0.486 4.604 4.120 -0.004 0.000 0.286 28 V C -2.010 174.287 176.094 0.340 0.000 1.026 28 V CA -1.683 60.742 62.300 0.208 0.000 0.868 28 V CB 1.417 33.314 31.823 0.124 0.000 0.982 28 V HN 0.643 nan 8.190 nan 0.000 0.443 29 P HA 0.086 nan 4.420 nan 0.000 0.266 29 P C -0.487 176.881 177.300 0.115 0.000 1.195 29 P CA 0.158 63.359 63.100 0.168 0.000 0.768 29 P CB 0.928 32.705 31.700 0.129 0.000 0.838 30 V N 5.660 125.621 119.914 0.079 0.000 2.439 30 V HA 0.226 4.344 4.120 -0.004 0.000 0.282 30 V C -1.913 174.298 176.094 0.196 0.000 1.039 30 V CA -1.900 60.497 62.300 0.162 0.000 0.913 30 V CB 0.767 32.694 31.823 0.173 0.000 0.983 30 V HN 0.526 nan 8.190 nan 0.000 0.460 31 P HA 0.059 nan 4.420 nan 0.000 0.264 31 P C 1.152 178.423 177.300 -0.049 0.000 1.193 31 P CA 0.156 63.272 63.100 0.026 0.000 0.763 31 P CB 0.387 32.096 31.700 0.014 0.000 0.810 32 T N 0.082 114.465 114.554 -0.285 0.000 2.778 32 T HA -0.247 4.101 4.350 -0.004 0.000 0.269 32 T C 1.299 175.715 174.700 -0.473 0.000 1.050 32 T CA 1.655 63.294 62.100 -0.768 0.000 1.137 32 T CB -0.986 67.498 68.868 -0.640 0.000 0.860 32 T HN 0.463 nan 8.240 nan 0.000 0.468 33 N N 1.964 120.526 118.700 -0.230 0.000 2.520 33 N HA -0.035 4.703 4.740 -0.004 0.000 0.185 33 N C 1.349 176.801 175.510 -0.097 0.000 1.068 33 N CA 0.715 53.678 53.050 -0.145 0.000 0.911 33 N CB -0.754 37.674 38.487 -0.098 0.000 0.961 33 N HN 0.485 nan 8.380 nan 0.000 0.446 34 L N -1.087 120.103 121.223 -0.055 0.000 2.693 34 L HA 0.265 4.603 4.340 -0.004 0.000 0.235 34 L C -0.255 176.593 176.870 -0.036 0.000 1.127 34 L CA -0.522 54.287 54.840 -0.052 0.000 0.914 34 L CB -0.230 41.807 42.059 -0.037 0.000 1.193 34 L HN -0.095 nan 8.230 nan 0.000 0.502 35 Y N 1.428 121.606 120.300 -0.203 0.000 2.717 35 Y HA 0.227 4.775 4.550 -0.004 0.000 0.330 35 Y C 1.527 177.262 175.900 -0.276 0.000 1.217 35 Y CA 0.796 58.767 58.100 -0.216 0.000 1.506 35 Y CB 0.189 38.597 38.460 -0.086 0.000 1.268 35 Y HN 0.258 nan 8.280 nan 0.000 0.561 36 G N 2.454 110.934 108.800 -0.534 0.000 2.254 36 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.225 36 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.225 36 G C -0.157 174.200 174.900 -0.905 0.000 1.003 36 G CA -0.097 44.533 45.100 -0.784 0.000 0.622 36 G HN 0.525 nan 8.290 nan 0.000 0.507 37 D N 1.106 121.020 120.400 -0.809 0.000 2.441 37 D HA 0.542 5.180 4.640 -0.004 0.000 0.221 37 D C -0.382 175.396 176.300 -0.868 0.000 1.156 37 D CA 0.034 53.648 54.000 -0.643 0.000 0.896 37 D CB -0.046 40.491 40.800 -0.438 0.000 1.028 37 D HN 0.203 nan 8.370 nan 0.000 0.509 38 F N 1.719 121.322 119.950 -0.578 0.000 2.415 38 F HA 0.344 4.868 4.527 -0.004 0.000 0.348 38 F C 0.675 176.338 175.800 -0.227 0.000 1.119 38 F CA -1.006 56.570 58.000 -0.708 0.000 1.069 38 F CB 0.873 39.062 39.000 -1.352 0.000 1.124 38 F HN 0.143 nan 8.300 nan 0.000 0.472 39 F N 1.822 122.001 119.950 0.381 0.000 2.506 39 F HA 0.062 4.587 4.527 -0.004 0.000 0.371 39 F C 1.838 177.934 175.800 0.494 0.000 1.078 39 F CA -0.213 58.015 58.000 0.380 0.000 1.195 39 F CB 1.133 40.342 39.000 0.348 0.000 1.099 39 F HN 0.609 nan 8.300 nan 0.000 0.548 40 T N -0.795 114.082 114.554 0.538 0.000 3.007 40 T HA -0.062 4.286 4.350 -0.004 0.000 0.270 40 T C 1.722 176.592 174.700 0.283 0.000 1.107 40 T CA 0.858 63.194 62.100 0.392 0.000 1.118 40 T CB -0.269 68.716 68.868 0.196 0.000 0.889 40 T HN 0.711 nan 8.240 nan 0.000 0.506 41 G N 0.278 109.262 108.800 0.307 0.000 3.284 41 G HA2 0.329 4.287 3.960 -0.004 0.000 0.236 41 G HA3 0.329 4.287 3.960 -0.004 0.000 0.236 41 G C -0.445 174.562 174.900 0.179 0.000 1.158 41 G CA -0.384 44.821 45.100 0.174 0.000 0.774 41 G HN 0.390 nan 8.290 nan 0.000 0.545 42 D N -0.644 119.963 120.400 0.344 0.000 2.533 42 D HA 0.715 5.352 4.640 -0.004 0.000 0.247 42 D C -0.441 176.101 176.300 0.404 0.000 1.056 42 D CA -0.287 53.889 54.000 0.293 0.000 1.054 42 D CB 2.005 42.973 40.800 0.281 0.000 1.400 42 D HN 0.088 nan 8.370 nan 0.000 0.533 43 A N 0.371 123.335 122.820 0.239 0.000 2.365 43 A HA 0.731 5.049 4.320 -0.004 0.000 0.318 43 A C -1.660 176.114 177.584 0.316 0.000 1.091 43 A CA -0.474 51.775 52.037 0.354 0.000 0.763 43 A CB 0.870 19.980 19.000 0.184 0.000 1.248 43 A HN 0.446 nan 8.150 nan 0.000 0.442 44 Y N -0.220 120.365 120.300 0.475 0.000 2.576 44 Y HA 0.605 5.153 4.550 -0.004 0.000 0.346 44 Y C -0.235 175.945 175.900 0.466 0.000 1.018 44 Y CA -0.976 57.409 58.100 0.475 0.000 1.050 44 Y CB 2.390 41.198 38.460 0.579 0.000 1.280 44 Y HN 0.425 nan 8.280 nan 0.000 0.474 45 V N 3.613 123.907 119.914 0.634 0.000 2.487 45 V HA 0.482 4.600 4.120 -0.004 0.000 0.298 45 V C -0.956 175.535 176.094 0.662 0.000 1.028 45 V CA -0.656 61.990 62.300 0.578 0.000 0.860 45 V CB 1.489 33.560 31.823 0.413 0.000 0.991 45 V HN 0.475 nan 8.190 nan 0.000 0.427 46 I N 5.853 126.795 120.570 0.619 0.000 2.389 46 I HA 0.491 4.659 4.170 -0.004 0.000 0.288 46 I C -0.693 175.728 176.117 0.506 0.000 0.999 46 I CA -0.407 61.211 61.300 0.530 0.000 1.129 46 I CB 1.760 40.163 38.000 0.671 0.000 1.288 46 I HN 0.437 nan 8.210 nan 0.000 0.444 47 L N 7.129 128.578 121.223 0.375 0.000 2.298 47 L HA 0.602 4.939 4.340 -0.004 0.000 0.284 47 L C -0.546 176.411 176.870 0.146 0.000 1.013 47 L CA -0.624 54.415 54.840 0.332 0.000 0.824 47 L CB 0.909 43.206 42.059 0.396 0.000 1.221 47 L HN 0.445 nan 8.230 nan 0.000 0.418 48 K N 3.091 123.566 120.400 0.124 0.000 2.281 48 K HA 0.548 4.866 4.320 -0.004 0.000 0.272 48 K C -1.004 175.644 176.600 0.080 0.000 1.048 48 K CA -0.096 56.118 56.287 -0.121 0.000 0.898 48 K CB 0.928 33.142 32.500 -0.477 0.000 1.128 48 K HN 0.676 nan 8.250 nan 0.000 0.460 49 T N 3.740 118.333 114.554 0.065 0.000 2.758 49 T HA 0.421 4.768 4.350 -0.004 0.000 0.285 49 T C -0.887 173.801 174.700 -0.020 0.000 0.981 49 T CA -0.622 61.538 62.100 0.100 0.000 0.965 49 T CB 1.036 70.021 68.868 0.195 0.000 0.927 49 T HN 0.270 nan 8.240 nan 0.000 0.448 50 V N 3.861 123.738 119.914 -0.061 0.000 2.495 50 V HA 0.392 4.510 4.120 -0.004 0.000 0.298 50 V C 0.100 176.142 176.094 -0.086 0.000 1.031 50 V CA -0.932 61.334 62.300 -0.057 0.000 0.871 50 V CB 1.912 33.721 31.823 -0.024 0.000 0.988 50 V HN 0.798 nan 8.190 nan 0.000 0.432 51 Q N 3.325 123.089 119.800 -0.060 0.000 2.286 51 Q HA 0.536 4.874 4.340 -0.004 0.000 0.257 51 Q C -1.069 174.901 176.000 -0.050 0.000 0.941 51 Q CA -0.323 55.444 55.803 -0.061 0.000 0.912 51 Q CB 1.051 29.766 28.738 -0.039 0.000 1.192 51 Q HN 0.619 nan 8.270 nan 0.000 0.410 52 L N 2.500 123.688 121.223 -0.057 0.000 2.399 52 L HA 0.416 4.754 4.340 -0.004 0.000 0.265 52 L C 1.837 178.692 176.870 -0.027 0.000 1.089 52 L CA -0.351 54.465 54.840 -0.040 0.000 0.802 52 L CB 0.702 42.733 42.059 -0.047 0.000 1.180 52 L HN 0.816 nan 8.230 nan 0.000 0.454 53 R N 1.248 121.738 120.500 -0.017 0.000 2.091 53 R HA -0.195 4.143 4.340 -0.004 0.000 0.238 53 R C 1.680 177.973 176.300 -0.011 0.000 1.136 53 R CA 2.096 58.189 56.100 -0.012 0.000 0.959 53 R CB -2.339 27.957 30.300 -0.007 0.000 0.856 53 R HN 0.886 nan 8.270 nan 0.000 0.437 54 N N -0.557 118.136 118.700 -0.012 0.000 2.571 54 N HA 0.284 5.022 4.740 -0.004 0.000 0.189 54 N C 1.962 177.466 175.510 -0.010 0.000 1.154 54 N CA 1.460 54.505 53.050 -0.009 0.000 0.907 54 N CB -0.160 38.323 38.487 -0.007 0.000 0.977 54 N HN 1.406 nan 8.380 nan 0.000 0.449 55 G N -0.974 107.816 108.800 -0.016 0.000 2.284 55 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.216 55 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.216 55 G C 0.212 175.098 174.900 -0.023 0.000 1.009 55 G CA 0.209 45.300 45.100 -0.015 0.000 0.625 55 G HN 0.797 nan 8.290 nan 0.000 0.501 56 N N -0.169 118.513 118.700 -0.030 0.000 2.354 56 N HA 0.594 5.332 4.740 -0.004 0.000 0.246 56 N C 0.192 175.639 175.510 -0.105 0.000 1.285 56 N CA -0.129 52.892 53.050 -0.048 0.000 0.925 56 N CB 0.318 38.783 38.487 -0.037 0.000 1.174 56 N HN 0.308 nan 8.380 nan 0.000 0.478 57 L N 0.862 121.968 121.223 -0.194 0.000 2.325 57 L HA 0.361 4.698 4.340 -0.004 0.000 0.278 57 L C -0.011 176.516 176.870 -0.572 0.000 1.023 57 L CA -0.692 53.925 54.840 -0.372 0.000 0.811 57 L CB 1.610 43.398 42.059 -0.453 0.000 1.249 57 L HN 0.535 nan 8.230 nan 0.000 0.431 58 Q N 2.208 121.758 119.800 -0.417 0.000 2.241 58 Q HA 0.415 4.752 4.340 -0.004 0.000 0.254 58 Q C -1.865 173.950 176.000 -0.309 0.000 0.917 58 Q CA -0.452 55.181 55.803 -0.284 0.000 0.919 58 Q CB 1.177 29.863 28.738 -0.086 0.000 1.237 58 Q HN 0.573 nan 8.270 nan 0.000 0.434 59 Y N 1.472 121.827 120.300 0.090 0.000 2.462 59 Y HA 0.430 4.978 4.550 -0.004 0.000 0.346 59 Y C -0.584 175.411 175.900 0.159 0.000 0.976 59 Y CA -1.039 57.130 58.100 0.114 0.000 1.044 59 Y CB 2.256 40.777 38.460 0.101 0.000 1.230 59 Y HN 0.566 nan 8.280 nan 0.000 0.455 60 D N 3.772 124.411 120.400 0.398 0.000 2.686 60 D HA 0.343 4.981 4.640 -0.004 0.000 0.249 60 D C -1.266 175.288 176.300 0.425 0.000 1.260 60 D CA -0.329 53.921 54.000 0.418 0.000 0.910 60 D CB 2.512 43.646 40.800 0.556 0.000 1.323 60 D HN 0.414 nan 8.370 nan 0.000 0.561 61 L N 2.937 124.340 121.223 0.301 0.000 2.272 61 L HA 0.323 4.661 4.340 -0.004 0.000 0.289 61 L C -0.694 176.346 176.870 0.283 0.000 1.032 61 L CA -0.533 54.497 54.840 0.317 0.000 0.810 61 L CB 0.896 43.075 42.059 0.200 0.000 1.205 61 L HN 0.306 nan 8.230 nan 0.000 0.422 62 H N 2.270 121.624 119.070 0.473 0.000 2.505 62 H HA 0.355 4.908 4.556 -0.004 0.000 0.338 62 H C -1.156 174.397 175.328 0.375 0.000 1.057 62 H CA -0.510 55.769 56.048 0.383 0.000 1.202 62 H CB 1.089 31.095 29.762 0.407 0.000 1.466 62 H HN 0.369 nan 8.280 nan 0.000 0.499 63 Y N 0.229 120.676 120.300 0.246 0.000 2.342 63 Y HA 0.307 4.855 4.550 -0.004 0.000 0.338 63 Y C -0.749 175.239 175.900 0.148 0.000 0.965 63 Y CA -1.570 56.665 58.100 0.226 0.000 1.159 63 Y CB 0.702 39.256 38.460 0.156 0.000 1.157 63 Y HN 0.620 nan 8.280 nan 0.000 0.486 64 W N 7.095 128.422 121.300 0.044 0.000 2.361 64 W HA 0.632 5.290 4.660 -0.003 0.000 0.309 64 W C -1.675 174.841 176.519 -0.005 0.000 1.122 64 W CA -1.105 56.128 57.345 -0.188 0.000 1.208 64 W CB 0.994 30.209 29.460 -0.408 0.000 1.246 64 W HN 0.576 nan 8.180 nan 0.000 0.490 65 L N 7.759 128.572 121.223 -0.684 0.000 2.294 65 L HA 0.482 4.819 4.340 -0.004 0.000 0.283 65 L C 0.988 177.233 176.870 -1.041 0.000 1.015 65 L CA -1.008 53.497 54.840 -0.557 0.000 0.831 65 L CB 0.743 42.611 42.059 -0.318 0.000 1.217 65 L HN 0.625 nan 8.230 nan 0.000 0.420 66 G N 1.045 109.407 108.800 -0.730 0.000 2.491 66 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.242 66 G HA3 -0.069 3.888 3.960 -0.004 0.000 0.242 66 G C 0.738 175.452 174.900 -0.311 0.000 1.266 66 G CA -0.244 44.516 45.100 -0.567 0.000 0.844 66 G HN 0.782 nan 8.290 nan 0.000 0.571 67 N N 0.462 119.013 118.700 -0.248 0.000 2.272 67 N HA -0.132 4.606 4.740 -0.004 0.000 0.185 67 N C 1.608 177.079 175.510 -0.065 0.000 1.014 67 N CA 1.700 54.667 53.050 -0.139 0.000 0.870 67 N CB 0.129 38.563 38.487 -0.087 0.000 0.975 67 N HN 0.604 nan 8.380 nan 0.000 0.433 68 E N -0.714 119.472 120.200 -0.022 0.000 2.548 68 E HA 0.164 4.512 4.350 -0.004 0.000 0.206 68 E C -0.172 176.438 176.600 0.016 0.000 1.005 68 E CA -0.305 56.100 56.400 0.009 0.000 0.951 68 E CB 0.025 29.747 29.700 0.037 0.000 1.035 68 E HN 0.462 nan 8.360 nan 0.000 0.470 69 C N 0.813 120.116 119.300 0.005 0.000 2.676 69 C HA 0.540 4.998 4.460 -0.004 0.000 0.416 69 C C 1.138 176.124 174.990 -0.007 0.000 1.299 69 C CA -1.237 57.789 59.018 0.012 0.000 2.048 69 C CB 0.199 27.953 27.740 0.024 0.000 2.713 69 C HN 0.346 nan 8.230 nan 0.000 0.624 70 S N 1.926 117.614 115.700 -0.019 0.000 2.614 70 S HA 0.157 4.625 4.470 -0.004 0.000 0.265 70 S C 0.848 175.439 174.600 -0.016 0.000 1.303 70 S CA -0.030 58.166 58.200 -0.007 0.000 1.000 70 S CB 0.836 64.024 63.200 -0.020 0.000 0.935 70 S HN 0.982 nan 8.310 nan 0.000 0.551 71 Q N 0.892 120.733 119.800 0.067 0.000 2.135 71 Q HA -0.227 4.111 4.340 -0.004 0.000 0.204 71 Q C 1.579 177.570 176.000 -0.016 0.000 0.981 71 Q CA 2.075 57.934 55.803 0.094 0.000 0.856 71 Q CB -0.345 28.537 28.738 0.240 0.000 0.902 71 Q HN 0.925 nan 8.270 nan 0.000 0.425 72 D N -0.395 119.835 120.400 -0.283 0.000 2.178 72 D HA -0.216 4.422 4.640 -0.004 0.000 0.201 72 D C 1.218 177.296 176.300 -0.369 0.000 0.980 72 D CA 1.248 54.894 54.000 -0.590 0.000 0.842 72 D CB -0.237 39.708 40.800 -1.425 0.000 0.948 72 D HN 0.467 nan 8.370 nan 0.000 0.472 73 E N 0.692 120.724 120.200 -0.281 0.000 2.046 73 E HA -0.116 4.232 4.350 -0.004 0.000 0.190 73 E C 2.472 179.043 176.600 -0.049 0.000 0.982 73 E CA 1.484 57.789 56.400 -0.158 0.000 0.800 73 E CB 0.054 29.687 29.700 -0.112 0.000 0.756 73 E HN 0.402 nan 8.360 nan 0.000 0.449 74 S N 0.366 116.049 115.700 -0.028 0.000 2.383 74 S HA -0.080 4.388 4.470 -0.004 0.000 0.227 74 S C 2.212 176.810 174.600 -0.004 0.000 1.026 74 S CA 0.924 59.135 58.200 0.019 0.000 0.981 74 S CB -0.691 62.517 63.200 0.013 0.000 0.818 74 S HN 0.316 nan 8.310 nan 0.000 0.472 75 G N 1.639 110.419 108.800 -0.033 0.000 2.402 75 G HA2 0.089 4.047 3.960 -0.004 0.000 0.216 75 G HA3 0.089 4.047 3.960 -0.004 0.000 0.216 75 G C 1.665 176.495 174.900 -0.116 0.000 1.162 75 G CA 0.781 45.849 45.100 -0.053 0.000 0.777 75 G HN 0.742 nan 8.290 nan 0.000 0.539 76 A N 1.237 123.980 122.820 -0.128 0.000 1.902 76 A HA 0.268 4.585 4.320 -0.004 0.000 0.217 76 A C 2.825 180.315 177.584 -0.156 0.000 1.181 76 A CA 2.243 54.131 52.037 -0.248 0.000 0.623 76 A CB -0.828 18.077 19.000 -0.159 0.000 0.818 76 A HN 0.784 nan 8.150 nan 0.000 0.443 77 A N -0.091 122.747 122.820 0.030 0.000 1.908 77 A HA 0.112 4.429 4.320 -0.004 0.000 0.218 77 A C 2.510 180.041 177.584 -0.089 0.000 1.181 77 A CA 2.268 54.387 52.037 0.137 0.000 0.627 77 A CB -1.028 18.101 19.000 0.215 0.000 0.818 77 A HN 1.058 nan 8.150 nan 0.000 0.445 78 A N -0.138 122.510 122.820 -0.287 0.000 1.873 78 A HA -0.059 4.259 4.320 -0.004 0.000 0.215 78 A C 2.134 179.497 177.584 -0.368 0.000 1.186 78 A CA 1.533 53.196 52.037 -0.623 0.000 0.616 78 A CB -0.602 18.133 19.000 -0.442 0.000 0.823 78 A HN 0.494 nan 8.150 nan 0.000 0.442 79 I N -1.730 118.687 120.570 -0.255 0.000 2.252 79 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 79 I C 2.283 178.331 176.117 -0.114 0.000 1.102 79 I CA 1.301 62.474 61.300 -0.211 0.000 1.385 79 I CB -0.424 37.412 38.000 -0.274 0.000 1.064 79 I HN 0.340 nan 8.210 nan 0.000 0.414 80 F N 0.727 120.631 119.950 -0.077 0.000 2.202 80 F HA -0.239 4.286 4.527 -0.003 0.000 0.301 80 F C 2.670 178.401 175.800 -0.116 0.000 1.082 80 F CA 1.248 59.219 58.000 -0.048 0.000 1.313 80 F CB -0.515 38.443 39.000 -0.069 0.000 1.024 80 F HN 0.033 nan 8.300 nan 0.000 0.495 81 T N -0.405 114.169 114.554 0.033 0.000 2.777 81 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 81 T C 2.104 176.775 174.700 -0.048 0.000 1.040 81 T CA 1.219 63.298 62.100 -0.035 0.000 1.141 81 T CB -0.423 68.379 68.868 -0.110 0.000 0.868 81 T HN 0.017 nan 8.240 nan 0.000 0.444 82 V N 1.499 121.377 119.914 -0.060 0.000 2.358 82 V HA -0.188 3.930 4.120 -0.004 0.000 0.246 82 V C 2.591 178.697 176.094 0.019 0.000 1.047 82 V CA 1.596 63.878 62.300 -0.030 0.000 1.035 82 V CB -0.643 31.153 31.823 -0.045 0.000 0.658 82 V HN 0.509 nan 8.190 nan 0.000 0.452 83 Q N -0.853 118.991 119.800 0.072 0.000 2.084 83 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 83 Q C 2.293 178.371 176.000 0.130 0.000 0.978 83 Q CA 1.323 57.244 55.803 0.197 0.000 0.844 83 Q CB -0.266 28.702 28.738 0.384 0.000 0.898 83 Q HN 0.382 nan 8.270 nan 0.000 0.426 84 L N 1.342 122.452 121.223 -0.188 0.000 2.046 84 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 84 L C 1.956 178.706 176.870 -0.199 0.000 1.077 84 L CA 1.843 56.348 54.840 -0.558 0.000 0.747 84 L CB -0.825 40.848 42.059 -0.644 0.000 0.896 84 L HN 0.217 nan 8.230 nan 0.000 0.432 85 D N -0.682 119.661 120.400 -0.095 0.000 2.097 85 D HA -0.201 4.436 4.640 -0.004 0.000 0.195 85 D C 1.698 178.005 176.300 0.011 0.000 0.989 85 D CA 1.217 55.195 54.000 -0.036 0.000 0.827 85 D CB 0.074 40.870 40.800 -0.007 0.000 0.966 85 D HN 0.261 nan 8.370 nan 0.000 0.456 86 D N -0.941 119.488 120.400 0.047 0.000 2.104 86 D HA -0.201 4.437 4.640 -0.004 0.000 0.194 86 D C 1.869 178.231 176.300 0.103 0.000 0.994 86 D CA 0.803 54.848 54.000 0.075 0.000 0.830 86 D CB -0.644 40.215 40.800 0.099 0.000 0.959 86 D HN 0.360 nan 8.370 nan 0.000 0.452 87 Y N 0.918 121.232 120.300 0.023 0.000 2.224 87 Y HA -0.085 4.463 4.550 -0.004 0.000 0.289 87 Y C 1.638 177.531 175.900 -0.012 0.000 1.146 87 Y CA 1.171 59.300 58.100 0.048 0.000 1.182 87 Y CB -0.127 38.395 38.460 0.104 0.000 0.983 87 Y HN -0.073 nan 8.280 nan 0.000 0.524 88 L N 1.583 122.819 121.223 0.022 0.000 2.715 88 L HA 0.008 4.346 4.340 -0.004 0.000 0.238 88 L C 0.177 177.048 176.870 0.001 0.000 1.212 88 L CA 0.271 55.073 54.840 -0.063 0.000 1.017 88 L CB -0.773 41.142 42.059 -0.239 0.000 1.269 88 L HN 0.355 nan 8.230 nan 0.000 0.452 89 N N 0.555 119.243 118.700 -0.021 0.000 2.714 89 N HA -0.221 4.517 4.740 -0.004 0.000 0.250 89 N C 1.086 176.617 175.510 0.035 0.000 1.117 89 N CA 0.895 53.948 53.050 0.006 0.000 0.719 89 N CB -1.265 37.229 38.487 0.012 0.000 1.081 89 N HN 0.672 nan 8.380 nan 0.000 0.557 90 G N -0.198 108.625 108.800 0.038 0.000 2.160 90 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.251 90 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.251 90 G C 0.785 175.728 174.900 0.072 0.000 1.008 90 G CA 0.676 45.803 45.100 0.044 0.000 0.724 90 G HN 0.601 nan 8.290 nan 0.000 0.514 91 R N -0.178 120.393 120.500 0.119 0.000 2.317 91 R HA 0.477 4.815 4.340 -0.004 0.000 0.208 91 R C 1.270 177.712 176.300 0.236 0.000 0.914 91 R CA 0.663 56.874 56.100 0.185 0.000 1.060 91 R CB 0.465 30.931 30.300 0.276 0.000 1.015 91 R HN 0.558 nan 8.270 nan 0.000 0.498 92 A N 1.019 123.945 122.820 0.175 0.000 2.305 92 A HA 0.476 4.794 4.320 -0.004 0.000 0.322 92 A C -0.147 177.492 177.584 0.092 0.000 1.187 92 A CA -0.495 51.648 52.037 0.178 0.000 0.825 92 A CB 1.197 20.264 19.000 0.111 0.000 1.164 92 A HN -0.010 nan 8.150 nan 0.000 0.498 93 V N 3.213 123.178 119.914 0.084 0.000 2.465 93 V HA 0.214 4.332 4.120 -0.004 0.000 0.279 93 V C 0.145 176.127 176.094 -0.187 0.000 1.045 93 V CA -0.222 62.042 62.300 -0.060 0.000 0.938 93 V CB 1.141 32.933 31.823 -0.050 0.000 0.986 93 V HN 0.984 nan 8.190 nan 0.000 0.467 94 Q N 4.445 124.105 119.800 -0.234 0.000 2.241 94 Q HA 0.511 4.849 4.340 -0.004 0.000 0.254 94 Q C -0.974 174.804 176.000 -0.370 0.000 0.917 94 Q CA -0.472 55.247 55.803 -0.140 0.000 0.919 94 Q CB 1.516 30.285 28.738 0.052 0.000 1.237 94 Q HN 0.715 nan 8.270 nan 0.000 0.434 95 H N 1.479 120.499 119.070 -0.084 0.000 2.689 95 H HA 0.310 4.864 4.556 -0.004 0.000 0.346 95 H C -0.915 174.144 175.328 -0.447 0.000 1.037 95 H CA -0.684 55.239 56.048 -0.208 0.000 1.234 95 H CB 1.885 31.457 29.762 -0.317 0.000 1.572 95 H HN 0.452 nan 8.280 nan 0.000 0.524 96 R N 2.488 122.703 120.500 -0.476 0.000 2.221 96 R HA 0.125 4.463 4.340 -0.004 0.000 0.327 96 R C -0.769 175.240 176.300 -0.485 0.000 1.033 96 R CA -0.388 55.133 56.100 -0.965 0.000 0.887 96 R CB 0.585 30.528 30.300 -0.596 0.000 1.057 96 R HN 0.573 nan 8.270 nan 0.000 0.455 97 E N 4.457 124.347 120.200 -0.516 0.000 2.145 97 E HA 0.198 4.546 4.350 -0.004 0.000 0.262 97 E C -0.932 175.362 176.600 -0.509 0.000 0.883 97 E CA -0.666 55.489 56.400 -0.408 0.000 0.748 97 E CB 2.163 31.520 29.700 -0.571 0.000 1.140 97 E HN 0.297 nan 8.360 nan 0.000 0.417 98 V N 2.884 122.580 119.914 -0.362 0.000 2.481 98 V HA 0.121 4.238 4.120 -0.004 0.000 0.286 98 V C 0.653 176.543 176.094 -0.340 0.000 1.042 98 V CA -0.733 61.319 62.300 -0.414 0.000 0.928 98 V CB 1.621 33.303 31.823 -0.235 0.000 0.986 98 V HN 0.627 nan 8.190 nan 0.000 0.462 99 Q N 2.858 122.267 119.800 -0.652 0.000 2.304 99 Q HA 0.140 4.477 4.340 -0.004 0.000 0.315 99 Q C 1.201 177.185 176.000 -0.027 0.000 1.075 99 Q CA 1.270 56.834 55.803 -0.400 0.000 0.988 99 Q CB 0.166 28.530 28.738 -0.623 0.000 1.146 99 Q HN 1.248 nan 8.270 nan 0.000 0.383 100 G N 3.531 112.375 108.800 0.073 0.000 2.179 100 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.260 100 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.260 100 G C 0.044 174.562 174.900 -0.636 0.000 0.977 100 G CA 0.301 45.299 45.100 -0.170 0.000 0.641 100 G HN 0.650 nan 8.290 nan 0.000 0.533 101 F N 1.067 121.026 119.950 0.016 0.000 2.802 101 F HA 0.399 4.924 4.527 -0.003 0.000 0.346 101 F C 0.559 176.356 175.800 -0.006 0.000 1.229 101 F CA -0.819 57.177 58.000 -0.006 0.000 1.142 101 F CB 0.529 39.497 39.000 -0.054 0.000 1.146 101 F HN 0.033 nan 8.300 nan 0.000 0.510 102 E N 0.922 121.211 120.200 0.149 0.000 2.418 102 E HA 0.225 4.573 4.350 -0.004 0.000 0.261 102 E C 0.589 177.268 176.600 0.132 0.000 1.070 102 E CA -0.077 56.407 56.400 0.139 0.000 0.931 102 E CB 0.440 30.320 29.700 0.300 0.000 0.954 102 E HN 0.236 nan 8.360 nan 0.000 0.439 103 S N 1.069 116.840 115.700 0.118 0.000 2.585 103 S HA 0.311 4.779 4.470 -0.004 0.000 0.273 103 S C 1.129 175.770 174.600 0.068 0.000 1.339 103 S CA -0.321 57.932 58.200 0.090 0.000 1.028 103 S CB 1.471 64.720 63.200 0.082 0.000 0.906 103 S HN 0.606 nan 8.310 nan 0.000 0.528 104 A N 2.443 125.279 122.820 0.026 0.000 1.908 104 A HA -0.052 4.265 4.320 -0.004 0.000 0.218 104 A C 2.268 179.798 177.584 -0.091 0.000 1.181 104 A CA 2.167 54.196 52.037 -0.013 0.000 0.627 104 A CB -1.949 17.046 19.000 -0.008 0.000 0.818 104 A HN 0.912 nan 8.150 nan 0.000 0.445 105 T N -0.759 113.724 114.554 -0.119 0.000 2.635 105 T HA -0.187 4.161 4.350 -0.004 0.000 0.267 105 T C 1.629 175.883 174.700 -0.744 0.000 1.040 105 T CA 1.735 63.664 62.100 -0.285 0.000 1.156 105 T CB -0.448 68.320 68.868 -0.168 0.000 0.863 105 T HN 0.486 nan 8.240 nan 0.000 0.430 106 F N 1.620 121.130 119.950 -0.733 0.000 2.075 106 F HA -0.023 4.502 4.527 -0.003 0.000 0.297 106 F C 2.038 177.599 175.800 -0.398 0.000 1.113 106 F CA 1.112 58.588 58.000 -0.873 0.000 1.218 106 F CB -0.559 38.230 39.000 -0.351 0.000 0.984 106 F HN 0.038 nan 8.300 nan 0.000 0.472 107 L N -0.027 121.146 121.223 -0.083 0.000 2.042 107 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 107 L C 2.698 179.527 176.870 -0.069 0.000 1.076 107 L CA 1.440 56.287 54.840 0.011 0.000 0.749 107 L CB -1.631 40.458 42.059 0.050 0.000 0.893 107 L HN 0.356 nan 8.230 nan 0.000 0.432 108 G N -1.435 107.245 108.800 -0.201 0.000 2.527 108 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.219 108 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.219 108 G C 1.112 175.908 174.900 -0.173 0.000 1.117 108 G CA 0.238 45.238 45.100 -0.167 0.000 0.759 108 G HN 0.303 nan 8.290 nan 0.000 0.556 109 Y N -0.354 119.703 120.300 -0.405 0.000 2.516 109 Y HA 0.265 4.813 4.550 -0.004 0.000 0.291 109 Y C 0.431 175.776 175.900 -0.924 0.000 1.131 109 Y CA -1.146 56.520 58.100 -0.724 0.000 1.281 109 Y CB -0.318 37.474 38.460 -1.113 0.000 1.013 109 Y HN 0.116 nan 8.280 nan 0.000 0.554 110 F N -0.154 119.741 119.950 -0.092 0.000 2.308 110 F HA 0.441 4.966 4.527 -0.004 0.000 0.370 110 F C 1.237 176.986 175.800 -0.085 0.000 1.100 110 F CA -0.743 57.195 58.000 -0.104 0.000 1.108 110 F CB 0.537 39.447 39.000 -0.151 0.000 1.293 110 F HN -0.152 nan 8.300 nan 0.000 0.478 111 K N 0.877 121.279 120.400 0.004 0.000 2.034 111 K HA -0.215 4.102 4.320 -0.004 0.000 0.214 111 K C 1.803 178.404 176.600 0.003 0.000 1.051 111 K CA 2.377 58.658 56.287 -0.010 0.000 0.931 111 K CB -1.236 31.248 32.500 -0.028 0.000 0.715 111 K HN 0.655 nan 8.250 nan 0.000 0.446 112 S N -1.142 114.565 115.700 0.012 0.000 2.562 112 S HA 0.427 4.895 4.470 -0.004 0.000 0.221 112 S C 1.107 175.697 174.600 -0.017 0.000 0.975 112 S CA 0.252 58.447 58.200 -0.010 0.000 0.918 112 S CB -0.344 62.842 63.200 -0.023 0.000 0.772 112 S HN 1.811 nan 8.310 nan 0.000 0.531 113 G N 1.549 110.360 108.800 0.018 0.000 2.907 113 G HA2 0.080 4.038 3.960 -0.004 0.000 0.686 113 G HA3 0.080 4.038 3.960 -0.004 0.000 0.686 113 G C -0.688 174.161 174.900 -0.084 0.000 1.115 113 G CA -0.692 44.397 45.100 -0.017 0.000 0.760 113 G HN 0.765 nan 8.290 nan 0.000 0.620 114 L N -0.669 120.444 121.223 -0.183 0.000 2.453 114 L HA 0.974 5.311 4.340 -0.004 0.000 0.261 114 L C 0.319 176.983 176.870 -0.343 0.000 1.179 114 L CA -0.814 53.800 54.840 -0.378 0.000 0.813 114 L CB 0.518 42.216 42.059 -0.602 0.000 1.110 114 L HN 0.559 nan 8.230 nan 0.000 0.466 115 K N 0.686 120.891 120.400 -0.324 0.000 2.328 115 K HA 0.586 4.904 4.320 -0.004 0.000 0.246 115 K C -1.494 175.025 176.600 -0.134 0.000 0.955 115 K CA -0.264 55.848 56.287 -0.292 0.000 0.817 115 K CB 1.602 33.975 32.500 -0.211 0.000 1.208 115 K HN 0.597 nan 8.250 nan 0.000 0.432 116 Y N 1.351 121.623 120.300 -0.045 0.000 2.409 116 Y HA 0.461 5.009 4.550 -0.003 0.000 0.339 116 Y C 0.059 175.960 175.900 0.002 0.000 1.033 116 Y CA -1.136 56.976 58.100 0.020 0.000 1.094 116 Y CB 1.948 40.475 38.460 0.112 0.000 1.210 116 Y HN 0.353 nan 8.280 nan 0.000 0.456 117 K N 1.990 122.500 120.400 0.184 0.000 2.468 117 K HA 0.471 4.789 4.320 -0.004 0.000 0.252 117 K C -1.338 175.423 176.600 0.268 0.000 0.932 117 K CA -1.307 55.057 56.287 0.129 0.000 0.794 117 K CB 2.159 34.629 32.500 -0.050 0.000 1.241 117 K HN 0.305 nan 8.250 nan 0.000 0.428 118 K N 1.302 121.852 120.400 0.251 0.000 2.355 118 K HA 0.370 4.688 4.320 -0.004 0.000 0.270 118 K C 0.607 177.417 176.600 0.351 0.000 1.003 118 K CA 1.269 57.711 56.287 0.258 0.000 0.957 118 K CB 0.948 33.549 32.500 0.167 0.000 0.939 118 K HN 0.992 nan 8.250 nan 0.000 0.482 119 G N -0.228 108.730 108.800 0.264 0.000 2.466 119 G HA2 0.263 4.221 3.960 -0.004 0.000 0.316 119 G HA3 0.263 4.221 3.960 -0.004 0.000 0.316 119 G C -0.230 174.639 174.900 -0.052 0.000 1.270 119 G CA -0.128 45.036 45.100 0.107 0.000 0.982 119 G HN 1.012 nan 8.290 nan 0.000 0.506 120 G N -2.712 105.783 108.800 -0.508 0.000 2.369 120 G HA2 0.569 4.526 3.960 -0.004 0.000 0.293 120 G HA3 0.569 4.526 3.960 -0.004 0.000 0.293 120 G C -0.504 174.157 174.900 -0.398 0.000 1.301 120 G CA 0.618 45.344 45.100 -0.624 0.000 0.913 120 G HN 2.170 nan 8.290 nan 0.000 0.540 121 V N 0.651 120.405 119.914 -0.267 0.000 2.732 121 V HA 0.679 4.797 4.120 -0.004 0.000 0.297 121 V C 1.189 177.208 176.094 -0.124 0.000 1.060 121 V CA 0.602 62.799 62.300 -0.172 0.000 1.038 121 V CB 0.889 32.637 31.823 -0.125 0.000 1.003 121 V HN 2.313 nan 8.190 nan 0.000 0.481 122 A N 4.824 127.585 122.820 -0.099 0.000 2.466 122 A HA 0.412 4.729 4.320 -0.004 0.000 0.238 122 A C 0.727 178.251 177.584 -0.101 0.000 1.074 122 A CA 0.735 52.726 52.037 -0.076 0.000 0.774 122 A CB 0.114 19.085 19.000 -0.049 0.000 1.015 122 A HN 1.421 nan 8.150 nan 0.000 0.498 123 S N 0.404 116.050 115.700 -0.090 0.000 2.566 123 S HA 0.269 4.737 4.470 -0.004 0.000 0.280 123 S C 1.399 175.888 174.600 -0.186 0.000 1.343 123 S CA 0.204 58.313 58.200 -0.153 0.000 1.036 123 S CB 0.457 63.626 63.200 -0.052 0.000 0.866 123 S HN 1.269 nan 8.310 nan 0.000 0.526 124 G N 3.167 111.711 108.800 -0.427 0.000 2.880 124 G HA2 0.164 4.122 3.960 -0.004 0.000 0.209 124 G HA3 0.164 4.122 3.960 -0.004 0.000 0.209 124 G C 0.384 175.309 174.900 0.041 0.000 1.157 124 G CA -0.382 44.495 45.100 -0.371 0.000 0.779 124 G HN 0.626 nan 8.290 nan 0.000 0.539 125 F N 0.000 119.980 119.950 0.049 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.099 58.000 0.165 0.000 1.383 125 F CB 0.000 39.057 39.000 0.096 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574