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 3ny0_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTVSMP DATA SEQUENCE HSE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.137 176.117 0.034 0.000 1.063 2 I CA 0.000 61.322 61.300 0.037 0.000 1.566 2 I CB 0.000 38.010 38.000 0.017 0.000 1.214 3 I N 5.316 125.917 120.570 0.052 0.000 2.499 3 I HA 0.445 4.616 4.170 0.000 0.000 0.296 3 I C 1.180 177.314 176.117 0.028 0.000 0.992 3 I CA -0.070 61.257 61.300 0.046 0.000 1.297 3 I CB 1.182 39.236 38.000 0.091 0.000 1.410 3 I HN 0.622 nan 8.210 nan 0.000 0.507 4 E N 3.996 124.201 120.200 0.008 0.000 2.280 4 E HA 0.174 4.525 4.350 0.000 0.000 0.197 4 E C 0.217 176.821 176.600 0.007 0.000 0.913 4 E CA 0.468 56.870 56.400 0.003 0.000 0.995 4 E CB 0.889 30.582 29.700 -0.012 0.000 0.991 4 E HN 0.678 nan 8.360 nan 0.000 0.484 5 R N -0.467 120.033 120.500 -0.001 0.000 2.795 5 R HA 0.538 4.879 4.340 0.000 0.000 0.268 5 R C -0.133 176.168 176.300 0.001 0.000 1.041 5 R CA -0.770 55.332 56.100 0.004 0.000 0.927 5 R CB 0.770 31.069 30.300 -0.001 0.000 1.235 5 R HN -0.170 nan 8.270 nan 0.000 0.463 6 L N 0.274 121.501 121.223 0.006 0.000 2.475 6 L HA 0.264 4.604 4.340 0.000 0.000 0.250 6 L C 0.120 176.984 176.870 -0.010 0.000 1.224 6 L CA -0.601 54.242 54.840 0.005 0.000 0.821 6 L CB 0.852 42.917 42.059 0.009 0.000 1.141 6 L HN 0.460 nan 8.230 nan 0.000 0.494 7 V N 0.453 120.360 119.914 -0.012 0.000 2.771 7 V HA 0.364 4.485 4.120 0.000 0.000 0.355 7 V C 0.467 176.547 176.094 -0.023 0.000 1.289 7 V CA 0.152 62.438 62.300 -0.024 0.000 1.231 7 V CB -0.333 31.469 31.823 -0.036 0.000 1.396 7 V HN 1.110 nan 8.190 nan 0.000 0.628 8 G N 1.398 110.189 108.800 -0.013 0.000 2.698 8 G HA2 -0.240 3.720 3.960 0.000 0.000 0.233 8 G HA3 -0.240 3.720 3.960 0.000 0.000 0.233 8 G C -0.349 174.544 174.900 -0.011 0.000 1.352 8 G CA 0.355 45.448 45.100 -0.011 0.000 0.879 8 G HN 0.549 nan 8.290 nan 0.000 0.567 9 N N -1.298 117.396 118.700 -0.010 0.000 2.906 9 N HA 0.583 5.323 4.740 0.000 0.000 0.327 9 N C 1.556 177.055 175.510 -0.018 0.000 1.344 9 N CA -0.252 52.794 53.050 -0.006 0.000 0.823 9 N CB 1.242 39.733 38.487 0.007 0.000 1.351 9 N HN 0.533 nan 8.380 nan 0.000 0.604 10 L N 0.800 122.018 121.223 -0.007 0.000 2.554 10 L HA 0.220 4.560 4.340 0.000 0.000 0.225 10 L C 2.300 179.176 176.870 0.010 0.000 1.104 10 L CA -0.084 54.751 54.840 -0.008 0.000 0.866 10 L CB -0.226 41.839 42.059 0.010 0.000 1.047 10 L HN 0.450 nan 8.230 nan 0.000 0.468 11 R N 0.956 121.464 120.500 0.013 0.000 2.096 11 R HA -0.140 4.200 4.340 0.000 0.000 0.240 11 R C 0.148 176.457 176.300 0.014 0.000 1.139 11 R CA 1.466 57.576 56.100 0.016 0.000 0.952 11 R CB -1.325 28.984 30.300 0.016 0.000 0.854 11 R HN 0.382 nan 8.270 nan 0.000 0.436 12 D N 2.985 123.390 120.400 0.008 0.000 2.540 12 D HA 0.140 4.780 4.640 0.000 0.000 0.237 12 D C 0.701 177.006 176.300 0.008 0.000 1.181 12 D CA 0.330 54.334 54.000 0.007 0.000 1.119 12 D CB -0.362 40.438 40.800 -0.000 0.000 1.119 12 D HN 0.306 nan 8.370 nan 0.000 0.498 13 L N 1.492 122.730 121.223 0.024 0.000 2.529 13 L HA 0.049 4.390 4.340 0.000 0.000 0.287 13 L C 1.023 177.930 176.870 0.060 0.000 1.241 13 L CA -0.229 54.638 54.840 0.045 0.000 0.857 13 L CB -1.308 40.783 42.059 0.054 0.000 1.113 13 L HN 0.619 nan 8.230 nan 0.000 0.504 14 N N -0.487 118.281 118.700 0.113 0.000 2.753 14 N HA -0.109 4.631 4.740 0.000 0.000 0.252 14 N C -2.118 173.509 175.510 0.194 0.000 1.071 14 N CA 0.800 53.943 53.050 0.155 0.000 0.690 14 N CB -1.244 37.218 38.487 -0.042 0.000 0.906 14 N HN 0.886 nan 8.380 nan 0.000 0.552 15 P HA 0.125 nan 4.420 nan 0.000 0.255 15 P C -0.391 176.999 177.300 0.150 0.000 1.427 15 P CA -0.302 62.879 63.100 0.135 0.000 0.863 15 P CB -0.219 31.530 31.700 0.081 0.000 1.444 16 L N -0.838 120.572 121.223 0.311 0.000 3.601 16 L HA -0.225 4.115 4.340 0.000 0.000 0.543 16 L C 0.457 177.378 176.870 0.086 0.000 1.014 16 L CA 1.281 56.300 54.840 0.298 0.000 0.982 16 L CB -3.252 38.974 42.059 0.279 0.000 0.949 16 L HN 0.358 nan 8.230 nan 0.000 0.673 17 D N -0.811 119.570 120.400 -0.032 0.000 3.006 17 D HA -0.292 4.348 4.640 0.000 0.000 0.208 17 D C -0.158 175.812 176.300 -0.550 0.000 1.116 17 D CA 2.344 56.201 54.000 -0.239 0.000 0.998 17 D CB -1.135 39.530 40.800 -0.224 0.000 1.124 17 D HN 0.630 nan 8.370 nan 0.000 0.413 18 F N -0.720 119.225 119.950 -0.009 0.000 2.715 18 F HA 0.513 5.040 4.527 0.000 0.000 0.318 18 F C -0.074 175.708 175.800 -0.030 0.000 1.141 18 F CA -0.410 57.580 58.000 -0.017 0.000 0.950 18 F CB 1.434 40.423 39.000 -0.019 0.000 1.374 18 F HN -0.058 nan 8.300 nan 0.000 0.477 19 S N 0.949 116.772 115.700 0.204 0.000 2.475 19 S HA 0.594 5.064 4.470 0.000 0.000 0.249 19 S C -1.052 173.542 174.600 -0.011 0.000 1.298 19 S CA -0.648 57.591 58.200 0.065 0.000 1.125 19 S CB -0.128 63.092 63.200 0.033 0.000 1.054 19 S HN 0.384 nan 8.310 nan 0.000 0.484 20 V N 2.731 122.602 119.914 -0.071 0.000 2.572 20 V HA 0.221 4.342 4.120 0.000 0.000 0.291 20 V C 0.450 176.380 176.094 -0.273 0.000 1.039 20 V CA -0.219 61.929 62.300 -0.253 0.000 1.055 20 V CB 0.608 32.152 31.823 -0.464 0.000 0.969 20 V HN 0.882 nan 8.190 nan 0.000 0.482 21 D N 2.982 123.223 120.400 -0.264 0.000 2.590 21 D HA 0.207 4.848 4.640 0.000 0.000 0.280 21 D C 0.252 176.460 176.300 -0.152 0.000 1.197 21 D CA -0.570 53.322 54.000 -0.180 0.000 0.967 21 D CB -0.254 40.455 40.800 -0.151 0.000 0.987 21 D HN 0.697 nan 8.370 nan 0.000 0.508 22 H N -0.073 118.962 119.070 -0.058 0.000 3.092 22 H HA 0.133 4.689 4.556 0.000 0.000 0.332 22 H C 0.371 175.647 175.328 -0.087 0.000 1.029 22 H CA 0.060 56.068 56.048 -0.068 0.000 1.376 22 H CB 0.655 30.382 29.762 -0.057 0.000 1.329 22 H HN 0.047 nan 8.280 nan 0.000 0.598 23 V N 2.159 122.073 119.914 -0.000 0.000 2.539 23 V HA 0.163 4.283 4.120 0.000 0.000 0.292 23 V C 0.197 176.203 176.094 -0.148 0.000 1.045 23 V CA -0.777 61.452 62.300 -0.118 0.000 0.945 23 V CB 1.719 33.390 31.823 -0.254 0.000 0.993 23 V HN 0.729 nan 8.190 nan 0.000 0.464 24 D N 3.764 124.055 120.400 -0.183 0.000 2.441 24 D HA 0.538 5.178 4.640 0.000 0.000 0.231 24 D C -0.608 175.569 176.300 -0.205 0.000 1.073 24 D CA -0.028 53.879 54.000 -0.154 0.000 0.850 24 D CB 1.713 42.458 40.800 -0.091 0.000 1.062 24 D HN 0.401 nan 8.370 nan 0.000 0.524 25 L N 2.116 123.214 121.223 -0.209 0.000 2.322 25 L HA 0.299 4.639 4.340 0.000 0.000 0.279 25 L C 1.049 177.788 176.870 -0.218 0.000 1.036 25 L CA -0.840 53.856 54.840 -0.241 0.000 0.807 25 L CB 1.528 43.447 42.059 -0.233 0.000 1.226 25 L HN 0.080 nan 8.230 nan 0.000 0.433 26 E N 2.178 122.168 120.200 -0.350 0.000 2.371 26 E HA -0.029 4.321 4.350 0.000 0.000 0.257 26 E C 0.664 176.936 176.600 -0.547 0.000 1.134 26 E CA -0.227 55.878 56.400 -0.491 0.000 0.919 26 E CB 0.945 30.099 29.700 -0.910 0.000 1.025 26 E HN 0.684 nan 8.360 nan 0.000 0.438 27 W N 2.176 123.248 121.300 -0.380 0.000 2.335 27 W HA -0.234 4.427 4.660 0.002 0.000 0.311 27 W C 1.254 177.716 176.519 -0.095 0.000 1.213 27 W CA 0.906 58.168 57.345 -0.138 0.000 1.274 27 W CB -0.920 28.547 29.460 0.012 0.000 1.148 27 W HN 0.454 nan 8.180 nan 0.000 0.498 28 F N 0.976 120.558 119.950 -0.613 0.000 2.769 28 F HA 0.343 4.870 4.527 0.000 0.000 0.304 28 F C 1.407 177.073 175.800 -0.224 0.000 1.158 28 F CA 0.232 57.916 58.000 -0.527 0.000 1.398 28 F CB -0.919 37.492 39.000 -0.982 0.000 1.094 28 F HN -0.080 nan 8.300 nan 0.000 0.553 29 E N 0.337 120.237 120.200 -0.500 0.000 2.498 29 E HA -0.006 4.345 4.350 0.000 0.000 0.203 29 E C 1.389 177.955 176.600 -0.058 0.000 1.013 29 E CA 0.598 56.858 56.400 -0.235 0.000 0.927 29 E CB 0.236 29.730 29.700 -0.343 0.000 1.012 29 E HN 0.488 nan 8.360 nan 0.000 0.482 30 T N -1.263 113.264 114.554 -0.044 0.000 3.215 30 T HA 0.125 4.475 4.350 0.000 0.000 0.254 30 T C 1.539 176.272 174.700 0.054 0.000 1.149 30 T CA 0.112 62.220 62.100 0.012 0.000 1.042 30 T CB 0.070 68.966 68.868 0.047 0.000 0.966 30 T HN -0.010 nan 8.240 nan 0.000 0.534 31 R N 0.179 120.717 120.500 0.063 0.000 2.469 31 R HA 0.215 4.555 4.340 0.000 0.000 0.250 31 R C 0.123 176.461 176.300 0.064 0.000 0.909 31 R CA -0.333 55.806 56.100 0.066 0.000 1.050 31 R CB 0.560 30.900 30.300 0.067 0.000 1.256 31 R HN 0.346 nan 8.270 nan 0.000 0.550 32 K N 1.814 122.260 120.400 0.076 0.000 2.559 32 K HA -0.123 4.197 4.320 0.000 0.000 0.279 32 K C 0.656 177.298 176.600 0.069 0.000 0.967 32 K CA 0.849 57.178 56.287 0.070 0.000 1.000 32 K CB 0.404 32.959 32.500 0.090 0.000 0.890 32 K HN 0.178 nan 8.250 nan 0.000 0.501 33 K N 0.915 121.341 120.400 0.042 0.000 2.412 33 K HA 0.251 4.571 4.320 0.000 0.000 0.202 33 K C 0.319 176.931 176.600 0.019 0.000 1.102 33 K CA -0.029 56.281 56.287 0.039 0.000 1.027 33 K CB 0.498 33.015 32.500 0.029 0.000 0.931 33 K HN 0.316 nan 8.250 nan 0.000 0.557 34 I N 1.764 122.332 120.570 -0.005 0.000 2.410 34 I HA 0.547 4.718 4.170 0.000 0.000 0.286 34 I C -1.227 174.833 176.117 -0.095 0.000 1.009 34 I CA -0.606 60.670 61.300 -0.041 0.000 1.111 34 I CB 2.085 40.063 38.000 -0.036 0.000 1.262 34 I HN 0.284 nan 8.210 nan 0.000 0.443 35 A N 5.719 128.426 122.820 -0.188 0.000 2.581 35 A HA 0.627 4.947 4.320 0.000 0.000 0.294 35 A C -1.406 175.784 177.584 -0.657 0.000 1.035 35 A CA -0.755 51.041 52.037 -0.402 0.000 0.684 35 A CB 1.418 20.146 19.000 -0.454 0.000 1.282 35 A HN 0.671 nan 8.150 nan 0.000 0.417 36 R N 1.287 121.388 120.500 -0.665 0.000 2.338 36 R HA 0.766 5.106 4.340 0.000 0.000 0.317 36 R C -1.533 174.394 176.300 -0.621 0.000 0.968 36 R CA -0.265 55.547 56.100 -0.480 0.000 0.849 36 R CB 0.558 30.723 30.300 -0.225 0.000 1.128 36 R HN 0.572 nan 8.270 nan 0.000 0.448 37 F N 1.882 121.836 119.950 0.006 0.000 2.613 37 F HA 0.477 5.005 4.527 0.000 0.000 0.342 37 F C -0.052 175.748 175.800 0.001 0.000 1.066 37 F CA -1.084 56.917 58.000 0.002 0.000 1.002 37 F CB 1.813 40.814 39.000 0.001 0.000 1.319 37 F HN 0.279 nan 8.300 nan 0.000 0.495 38 K N 0.945 121.507 120.400 0.270 0.000 2.545 38 K HA 0.309 4.629 4.320 0.000 0.000 0.252 38 K C -0.355 176.296 176.600 0.086 0.000 0.948 38 K CA -0.522 55.842 56.287 0.128 0.000 0.827 38 K CB 1.374 33.927 32.500 0.088 0.000 1.128 38 K HN 0.760 nan 8.250 nan 0.000 0.429 39 T N 0.409 114.991 114.554 0.048 0.000 2.640 39 T HA 0.047 4.397 4.350 0.000 0.000 0.316 39 T C 1.179 175.881 174.700 0.003 0.000 1.036 39 T CA -0.107 61.995 62.100 0.003 0.000 1.009 39 T CB 0.717 69.567 68.868 -0.029 0.000 1.017 39 T HN 0.748 nan 8.240 nan 0.000 0.530 40 R N 0.526 121.025 120.500 -0.002 0.000 2.328 40 R HA -0.007 4.333 4.340 0.000 0.000 0.207 40 R C 0.221 176.524 176.300 0.004 0.000 1.056 40 R CA 0.883 56.988 56.100 0.008 0.000 1.016 40 R CB -0.176 30.141 30.300 0.029 0.000 0.872 40 R HN 0.823 nan 8.270 nan 0.000 0.471 41 Q N -2.353 117.444 119.800 -0.005 0.000 2.759 41 Q HA 0.325 4.666 4.340 0.000 0.000 0.225 41 Q C 0.098 176.092 176.000 -0.011 0.000 0.823 41 Q CA -0.277 55.522 55.803 -0.008 0.000 0.828 41 Q CB 1.496 30.225 28.738 -0.014 0.000 1.425 41 Q HN 0.066 nan 8.270 nan 0.000 0.449 42 G N 2.793 111.592 108.800 -0.002 0.000 5.359 42 G HA2 -0.446 3.514 3.960 0.000 0.000 0.333 42 G HA3 -0.446 3.514 3.960 0.000 0.000 0.333 42 G C 0.131 175.032 174.900 0.002 0.000 1.365 42 G CA 0.595 45.695 45.100 -0.000 0.000 1.008 42 G HN 0.565 nan 8.290 nan 0.000 0.816 43 K N 2.654 123.047 120.400 -0.012 0.000 2.572 43 K HA 0.129 4.449 4.320 0.000 0.000 0.273 43 K C 0.097 176.709 176.600 0.019 0.000 0.990 43 K CA 1.356 57.636 56.287 -0.011 0.000 1.097 43 K CB 0.203 32.673 32.500 -0.050 0.000 0.819 43 K HN 0.499 nan 8.250 nan 0.000 0.482 44 D N 2.008 122.425 120.400 0.029 0.000 2.225 44 D HA 0.418 5.058 4.640 0.000 0.000 0.249 44 D C -0.276 176.065 176.300 0.068 0.000 1.052 44 D CA -0.209 53.819 54.000 0.047 0.000 0.909 44 D CB 1.375 42.195 40.800 0.032 0.000 1.186 44 D HN 0.301 nan 8.370 nan 0.000 0.431 45 I N 0.987 121.614 120.570 0.095 0.000 2.611 45 I HA 0.350 4.521 4.170 0.000 0.000 0.287 45 I C -1.360 174.824 176.117 0.111 0.000 1.184 45 I CA -0.315 61.065 61.300 0.132 0.000 1.054 45 I CB 1.285 39.390 38.000 0.174 0.000 1.257 45 I HN 0.406 nan 8.210 nan 0.000 0.435 46 A N 6.965 129.824 122.820 0.065 0.000 2.303 46 A HA 0.873 5.193 4.320 0.000 0.000 0.317 46 A C -0.912 176.705 177.584 0.055 0.000 1.149 46 A CA -0.422 51.616 52.037 0.001 0.000 0.822 46 A CB 0.837 19.827 19.000 -0.016 0.000 1.131 46 A HN 0.569 nan 8.150 nan 0.000 0.493 47 I N -0.714 119.872 120.570 0.026 0.000 2.418 47 I HA 0.608 4.778 4.170 0.000 0.000 0.287 47 I C -0.220 175.915 176.117 0.029 0.000 1.008 47 I CA -0.724 60.618 61.300 0.071 0.000 1.104 47 I CB 1.677 39.775 38.000 0.163 0.000 1.264 47 I HN 0.503 nan 8.210 nan 0.000 0.438 48 R N 6.480 126.997 120.500 0.028 0.000 2.435 48 R HA 0.548 4.888 4.340 0.000 0.000 0.308 48 R C -1.454 174.859 176.300 0.021 0.000 0.975 48 R CA -0.815 55.295 56.100 0.016 0.000 0.867 48 R CB 1.984 32.288 30.300 0.005 0.000 1.171 48 R HN 0.513 nan 8.270 nan 0.000 0.470 49 L N 3.762 124.999 121.223 0.024 0.000 2.287 49 L HA 0.272 4.613 4.340 0.000 0.000 0.280 49 L C 0.149 177.029 176.870 0.016 0.000 1.055 49 L CA -0.898 53.956 54.840 0.025 0.000 0.863 49 L CB 0.933 43.014 42.059 0.036 0.000 1.245 49 L HN 0.291 nan 8.230 nan 0.000 0.432 50 K N 3.238 123.645 120.400 0.011 0.000 2.367 50 K HA -0.035 4.286 4.320 0.000 0.000 0.275 50 K C -0.088 176.517 176.600 0.009 0.000 1.125 50 K CA 0.507 56.798 56.287 0.007 0.000 1.133 50 K CB -0.392 32.109 32.500 0.002 0.000 0.875 50 K HN 0.384 nan 8.250 nan 0.000 0.467 51 D N 1.155 121.561 120.400 0.010 0.000 2.828 51 D HA -0.202 4.438 4.640 0.000 0.000 0.241 51 D C -0.500 175.810 176.300 0.016 0.000 1.142 51 D CA 0.997 55.004 54.000 0.012 0.000 0.755 51 D CB -0.885 39.920 40.800 0.009 0.000 1.014 51 D HN 0.632 nan 8.370 nan 0.000 0.420 52 A N 1.530 124.362 122.820 0.020 0.000 2.520 52 A HA 0.369 4.689 4.320 0.000 0.000 0.235 52 A C -1.219 176.381 177.584 0.026 0.000 1.065 52 A CA -0.566 51.487 52.037 0.027 0.000 0.764 52 A CB 0.135 19.154 19.000 0.031 0.000 1.002 52 A HN 0.199 nan 8.150 nan 0.000 0.502 53 P HA 0.183 nan 4.420 nan 0.000 0.272 53 P C 0.130 177.449 177.300 0.032 0.000 1.223 53 P CA -0.246 62.872 63.100 0.030 0.000 0.784 53 P CB 0.914 32.634 31.700 0.034 0.000 0.923 54 K N 0.686 121.104 120.400 0.030 0.000 2.155 54 K HA -0.073 4.248 4.320 0.000 0.000 0.203 54 K C 1.554 178.174 176.600 0.034 0.000 1.052 54 K CA 1.285 57.590 56.287 0.029 0.000 0.948 54 K CB -0.328 32.186 32.500 0.024 0.000 0.728 54 K HN 0.321 nan 8.250 nan 0.000 0.448 55 L N -1.240 120.007 121.223 0.040 0.000 2.567 55 L HA 0.349 4.689 4.340 0.000 0.000 0.225 55 L C 0.776 177.685 176.870 0.066 0.000 1.119 55 L CA 0.270 55.138 54.840 0.046 0.000 0.871 55 L CB -0.132 41.958 42.059 0.051 0.000 1.036 55 L HN 0.164 nan 8.230 nan 0.000 0.459 56 G N -0.570 108.267 108.800 0.062 0.000 2.440 56 G HA2 -0.030 3.930 3.960 0.000 0.000 0.684 56 G HA3 -0.030 3.930 3.960 0.000 0.000 0.684 56 G C -0.811 174.126 174.900 0.062 0.000 1.309 56 G CA -0.996 44.145 45.100 0.069 0.000 0.931 56 G HN 0.063 nan 8.290 nan 0.000 0.612 57 L N 0.744 121.999 121.223 0.053 0.000 2.514 57 L HA 0.369 4.710 4.340 0.000 0.000 0.280 57 L C 1.180 178.077 176.870 0.045 0.000 1.223 57 L CA 0.219 55.083 54.840 0.039 0.000 0.864 57 L CB 0.491 42.562 42.059 0.019 0.000 1.118 57 L HN 0.614 nan 8.230 nan 0.000 0.494 58 S N 0.267 115.991 115.700 0.039 0.000 2.776 58 S HA 0.294 4.764 4.470 0.000 0.000 0.306 58 S C -0.535 174.082 174.600 0.029 0.000 1.114 58 S CA -0.650 57.577 58.200 0.044 0.000 0.973 58 S CB 1.419 64.649 63.200 0.050 0.000 1.250 58 S HN 0.514 nan 8.310 nan 0.000 0.549 59 Q N 1.168 120.986 119.800 0.030 0.000 2.274 59 Q HA 0.382 4.723 4.340 0.000 0.000 0.280 59 Q C 0.736 176.756 176.000 0.032 0.000 1.047 59 Q CA 1.021 56.837 55.803 0.021 0.000 0.907 59 Q CB -0.253 28.494 28.738 0.015 0.000 1.171 59 Q HN 0.946 nan 8.270 nan 0.000 0.381 60 G N 4.562 113.391 108.800 0.049 0.000 2.393 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.299 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.299 60 G C -0.533 174.389 174.900 0.036 0.000 0.990 60 G CA 0.342 45.488 45.100 0.077 0.000 1.118 60 G HN 0.668 nan 8.290 nan 0.000 0.513 61 D N -0.274 120.142 120.400 0.025 0.000 2.308 61 D HA 0.250 4.890 4.640 0.000 0.000 0.251 61 D C 1.352 177.657 176.300 0.008 0.000 1.127 61 D CA -0.168 53.841 54.000 0.014 0.000 0.876 61 D CB 0.749 41.560 40.800 0.017 0.000 1.176 61 D HN 0.328 nan 8.370 nan 0.000 0.446 62 I N 3.960 124.528 120.570 -0.002 0.000 2.460 62 I HA -0.031 4.140 4.170 0.000 0.000 0.297 62 I C 1.885 178.018 176.117 0.027 0.000 1.139 62 I CA -0.081 61.217 61.300 -0.004 0.000 1.340 62 I CB 0.484 38.465 38.000 -0.032 0.000 1.444 62 I HN 0.301 nan 8.210 nan 0.000 0.557 63 L N 6.436 127.690 121.223 0.052 0.000 2.275 63 L HA 0.081 4.421 4.340 0.000 0.000 0.215 63 L C 0.158 177.127 176.870 0.165 0.000 1.119 63 L CA 1.043 55.936 54.840 0.089 0.000 0.790 63 L CB 0.168 42.281 42.059 0.089 0.000 0.919 63 L HN 0.536 nan 8.230 nan 0.000 0.443 64 F N 0.056 119.983 119.950 -0.039 0.000 2.881 64 F HA 0.251 4.778 4.527 0.000 0.000 0.348 64 F C -0.808 174.954 175.800 -0.063 0.000 1.240 64 F CA -0.980 56.998 58.000 -0.037 0.000 1.130 64 F CB 0.620 39.606 39.000 -0.024 0.000 1.417 64 F HN -0.403 nan 8.300 nan 0.000 0.585 65 K N 5.713 126.210 120.400 0.162 0.000 2.626 65 K HA 0.285 4.605 4.320 0.000 0.000 0.223 65 K C -1.551 175.080 176.600 0.051 0.000 0.992 65 K CA -0.227 56.129 56.287 0.115 0.000 1.024 65 K CB 1.481 33.963 32.500 -0.030 0.000 1.225 65 K HN 0.810 nan 8.250 nan 0.000 0.498 66 E N 3.646 123.977 120.200 0.218 0.000 2.191 66 E HA 0.136 4.487 4.350 0.000 0.000 0.263 66 E C -0.520 176.190 176.600 0.184 0.000 0.881 66 E CA -0.300 56.185 56.400 0.143 0.000 0.757 66 E CB 0.875 30.651 29.700 0.128 0.000 1.147 66 E HN 0.590 nan 8.360 nan 0.000 0.414 67 E N 2.082 122.357 120.200 0.126 0.000 3.303 67 E HA -0.410 3.940 4.350 0.000 0.000 0.309 67 E C 0.626 177.364 176.600 0.231 0.000 1.470 67 E CA 0.955 57.442 56.400 0.145 0.000 1.869 67 E CB -0.726 29.049 29.700 0.124 0.000 1.914 67 E HN 0.536 nan 8.360 nan 0.000 0.498 68 K N 1.637 122.191 120.400 0.257 0.000 2.062 68 K HA -0.108 4.212 4.320 0.000 0.000 0.205 68 K C 0.833 177.647 176.600 0.356 0.000 1.051 68 K CA 1.271 57.808 56.287 0.417 0.000 0.941 68 K CB -0.117 32.488 32.500 0.175 0.000 0.719 68 K HN 0.300 nan 8.250 nan 0.000 0.440 69 E N 1.621 121.929 120.200 0.178 0.000 2.562 69 E HA -0.037 4.313 4.350 0.000 0.000 0.241 69 E C -0.931 175.696 176.600 0.044 0.000 1.136 69 E CA 0.338 56.785 56.400 0.077 0.000 0.952 69 E CB -0.081 29.645 29.700 0.044 0.000 0.975 69 E HN 0.178 nan 8.360 nan 0.000 0.494 70 I N 5.050 125.599 120.570 -0.036 0.000 2.648 70 I HA 0.402 4.572 4.170 0.000 0.000 0.304 70 I C -0.129 175.882 176.117 -0.177 0.000 1.009 70 I CA -1.092 60.156 61.300 -0.086 0.000 1.114 70 I CB 1.539 39.437 38.000 -0.169 0.000 1.293 70 I HN 0.462 nan 8.210 nan 0.000 0.449 71 I N 4.390 124.879 120.570 -0.136 0.000 2.503 71 I HA 0.479 4.650 4.170 0.000 0.000 0.282 71 I C -0.275 175.793 176.117 -0.082 0.000 1.059 71 I CA -0.158 61.046 61.300 -0.159 0.000 1.081 71 I CB 1.625 39.516 38.000 -0.181 0.000 1.210 71 I HN 0.596 nan 8.210 nan 0.000 0.450 72 A N 5.700 128.442 122.820 -0.130 0.000 2.347 72 A HA 0.855 5.175 4.320 0.000 0.000 0.301 72 A C -0.697 176.908 177.584 0.035 0.000 1.163 72 A CA -0.563 51.449 52.037 -0.042 0.000 0.860 72 A CB 1.573 20.547 19.000 -0.044 0.000 1.367 72 A HN 0.314 nan 8.150 nan 0.000 0.461 73 V N 2.248 122.192 119.914 0.051 0.000 2.353 73 V HA 0.200 4.320 4.120 0.000 0.000 0.264 73 V C 0.103 176.226 176.094 0.048 0.000 1.049 73 V CA -0.537 61.774 62.300 0.017 0.000 0.896 73 V CB 0.102 31.911 31.823 -0.023 0.000 1.025 73 V HN 0.780 nan 8.190 nan 0.000 0.475 74 N N 4.385 123.098 118.700 0.022 0.000 2.499 74 N HA 0.429 5.169 4.740 0.000 0.000 0.281 74 N C -0.777 174.676 175.510 -0.094 0.000 1.098 74 N CA -0.207 52.786 53.050 -0.094 0.000 0.979 74 N CB 0.907 39.246 38.487 -0.246 0.000 1.121 74 N HN 0.609 nan 8.380 nan 0.000 0.466 75 I N 4.018 124.540 120.570 -0.079 0.000 2.328 75 I HA 0.223 4.393 4.170 0.000 0.000 0.287 75 I C 0.082 176.168 176.117 -0.053 0.000 1.012 75 I CA -0.626 60.637 61.300 -0.061 0.000 1.195 75 I CB 0.859 38.846 38.000 -0.023 0.000 1.350 75 I HN 0.398 nan 8.210 nan 0.000 0.464 76 L N 5.452 126.642 121.223 -0.055 0.000 2.499 76 L HA 0.011 4.351 4.340 0.000 0.000 0.281 76 L C 0.084 176.957 176.870 0.006 0.000 1.234 76 L CA 0.309 55.131 54.840 -0.031 0.000 0.839 76 L CB 0.117 42.158 42.059 -0.029 0.000 1.104 76 L HN 0.517 nan 8.230 nan 0.000 0.500 77 D N 0.017 120.422 120.400 0.007 0.000 2.312 77 D HA 0.556 5.197 4.640 0.000 0.000 0.248 77 D C -0.493 175.841 176.300 0.057 0.000 1.086 77 D CA 0.051 54.063 54.000 0.020 0.000 0.948 77 D CB 1.455 42.257 40.800 0.003 0.000 1.162 77 D HN 0.586 nan 8.370 nan 0.000 0.446 78 S N -0.384 115.350 115.700 0.056 0.000 2.643 78 S HA 0.378 4.848 4.470 0.000 0.000 0.270 78 S C -1.088 173.538 174.600 0.042 0.000 1.166 78 S CA -1.146 57.112 58.200 0.097 0.000 0.815 78 S CB 1.336 64.661 63.200 0.207 0.000 1.139 78 S HN 0.201 nan 8.310 nan 0.000 0.472 79 E N 0.910 121.141 120.200 0.052 0.000 2.257 79 E HA 0.409 4.759 4.350 0.000 0.000 0.278 79 E C -0.916 175.711 176.600 0.045 0.000 1.049 79 E CA -0.161 56.254 56.400 0.024 0.000 0.876 79 E CB 1.358 31.024 29.700 -0.057 0.000 1.035 79 E HN 0.436 nan 8.360 nan 0.000 0.419 80 V N 5.171 125.102 119.914 0.027 0.000 2.417 80 V HA 0.275 4.395 4.120 0.000 0.000 0.291 80 V C 0.236 176.369 176.094 0.065 0.000 1.024 80 V CA -0.783 61.492 62.300 -0.042 0.000 0.861 80 V CB 1.412 33.149 31.823 -0.143 0.000 0.985 80 V HN 0.492 nan 8.190 nan 0.000 0.436 81 I N 5.102 125.705 120.570 0.054 0.000 2.436 81 I HA 0.234 4.404 4.170 0.000 0.000 0.289 81 I C 0.309 176.442 176.117 0.026 0.000 1.083 81 I CA 0.191 61.548 61.300 0.094 0.000 1.372 81 I CB 0.022 38.073 38.000 0.085 0.000 1.408 81 I HN 0.571 nan 8.210 nan 0.000 0.516 82 H N 6.092 125.185 119.070 0.037 0.000 2.505 82 H HA 0.654 5.211 4.556 0.000 0.000 0.355 82 H C -0.465 174.903 175.328 0.068 0.000 1.179 82 H CA -0.017 56.057 56.048 0.044 0.000 1.343 82 H CB 1.073 30.852 29.762 0.027 0.000 1.501 82 H HN 0.427 nan 8.280 nan 0.000 0.569 83 I N 1.724 122.418 120.570 0.207 0.000 2.571 83 I HA 0.146 4.316 4.170 0.000 0.000 0.289 83 I C -1.054 175.175 176.117 0.187 0.000 1.115 83 I CA -0.674 60.736 61.300 0.184 0.000 1.045 83 I CB 2.000 40.119 38.000 0.199 0.000 1.238 83 I HN 0.473 nan 8.210 nan 0.000 0.424 84 Q N 5.542 125.426 119.800 0.140 0.000 2.316 84 Q HA 0.847 5.188 4.340 0.000 0.000 0.264 84 Q C -1.503 174.553 176.000 0.093 0.000 0.987 84 Q CA -0.433 55.437 55.803 0.112 0.000 0.852 84 Q CB 2.116 30.890 28.738 0.061 0.000 1.287 84 Q HN 0.729 nan 8.270 nan 0.000 0.448 85 A N 3.776 126.660 122.820 0.107 0.000 2.393 85 A HA 0.450 4.770 4.320 0.000 0.000 0.306 85 A C 0.166 177.657 177.584 -0.154 0.000 1.050 85 A CA -0.532 51.546 52.037 0.068 0.000 0.724 85 A CB 1.160 20.290 19.000 0.217 0.000 1.248 85 A HN 0.969 nan 8.150 nan 0.000 0.424 86 K N 0.900 121.181 120.400 -0.199 0.000 1.985 86 K HA -0.019 4.301 4.320 0.000 0.000 0.210 86 K C 0.826 177.056 176.600 -0.617 0.000 1.047 86 K CA 1.827 57.881 56.287 -0.388 0.000 0.932 86 K CB -0.327 32.053 32.500 -0.199 0.000 0.716 86 K HN 0.806 nan 8.250 nan 0.000 0.439 87 S N -0.829 114.765 115.700 -0.175 0.000 2.634 87 S HA 0.294 4.765 4.470 0.000 0.000 0.296 87 S C 1.117 175.941 174.600 0.372 0.000 1.104 87 S CA -0.635 57.626 58.200 0.103 0.000 0.920 87 S CB 1.927 65.168 63.200 0.068 0.000 1.111 87 S HN -0.009 nan 8.310 nan 0.000 0.493 88 V N 1.546 121.715 119.914 0.424 0.000 2.370 88 V HA -0.232 3.888 4.120 0.000 0.000 0.252 88 V C 3.001 179.197 176.094 0.169 0.000 1.068 88 V CA 2.526 64.985 62.300 0.265 0.000 1.061 88 V CB -2.158 29.757 31.823 0.154 0.000 0.656 88 V HN 0.997 nan 8.190 nan 0.000 0.455 89 A N -0.221 122.675 122.820 0.127 0.000 1.841 89 A HA -0.320 4.000 4.320 0.000 0.000 0.216 89 A C 2.295 179.929 177.584 0.084 0.000 1.199 89 A CA 2.268 54.352 52.037 0.078 0.000 0.621 89 A CB -0.695 18.337 19.000 0.053 0.000 0.835 89 A HN 0.594 nan 8.150 nan 0.000 0.445 90 E N -0.552 119.707 120.200 0.098 0.000 2.033 90 E HA -0.181 4.170 4.350 0.000 0.000 0.199 90 E C 2.011 178.682 176.600 0.118 0.000 1.011 90 E CA 1.730 58.184 56.400 0.091 0.000 0.815 90 E CB -0.292 29.456 29.700 0.080 0.000 0.755 90 E HN 0.309 nan 8.360 nan 0.000 0.451 91 V N 1.296 121.330 119.914 0.201 0.000 2.236 91 V HA -0.397 3.723 4.120 0.000 0.000 0.255 91 V C 2.417 178.558 176.094 0.077 0.000 1.068 91 V CA 2.292 64.720 62.300 0.212 0.000 1.044 91 V CB -1.034 30.984 31.823 0.325 0.000 0.653 91 V HN 0.497 nan 8.190 nan 0.000 0.448 92 A N -0.765 122.104 122.820 0.082 0.000 2.032 92 A HA -0.291 4.029 4.320 0.000 0.000 0.221 92 A C 2.138 179.746 177.584 0.039 0.000 1.165 92 A CA 2.412 54.474 52.037 0.041 0.000 0.645 92 A CB -0.479 18.540 19.000 0.031 0.000 0.807 92 A HN 0.516 nan 8.150 nan 0.000 0.453 93 K N 0.003 120.430 120.400 0.045 0.000 1.965 93 K HA -0.018 4.302 4.320 0.000 0.000 0.214 93 K C 1.442 178.078 176.600 0.060 0.000 1.042 93 K CA 1.479 57.803 56.287 0.062 0.000 0.950 93 K CB -0.870 31.658 32.500 0.046 0.000 0.733 93 K HN 0.250 nan 8.250 nan 0.000 0.441 94 I N 1.015 121.595 120.570 0.016 0.000 2.661 94 I HA -0.550 3.621 4.170 0.000 0.000 0.221 94 I C 2.521 178.586 176.117 -0.086 0.000 0.909 94 I CA 2.232 63.511 61.300 -0.036 0.000 1.212 94 I CB -1.034 36.930 38.000 -0.059 0.000 0.929 94 I HN 0.320 nan 8.210 nan 0.000 0.375 95 C N -1.244 117.974 119.300 -0.136 0.000 2.393 95 C HA -0.263 4.198 4.460 0.000 0.000 0.276 95 C C 2.714 177.657 174.990 -0.080 0.000 1.215 95 C CA 1.261 60.173 59.018 -0.177 0.000 1.743 95 C CB -1.223 26.398 27.740 -0.197 0.000 2.044 95 C HN 0.595 nan 8.230 nan 0.000 0.464 96 Y N 1.526 121.758 120.300 -0.113 0.000 2.114 96 Y HA -0.241 4.310 4.550 0.001 0.000 0.282 96 Y C 2.439 178.283 175.900 -0.094 0.000 1.165 96 Y CA 2.342 60.390 58.100 -0.087 0.000 1.148 96 Y CB -0.517 37.907 38.460 -0.060 0.000 0.972 96 Y HN 0.416 nan 8.280 nan 0.000 0.504 97 E N -0.332 119.825 120.200 -0.071 0.000 2.208 97 E HA -0.134 4.216 4.350 0.000 0.000 0.193 97 E C 2.098 178.577 176.600 -0.201 0.000 0.988 97 E CA 1.230 57.547 56.400 -0.139 0.000 0.828 97 E CB -0.206 29.477 29.700 -0.027 0.000 0.763 97 E HN 0.597 nan 8.360 nan 0.000 0.478 98 I N -0.541 119.923 120.570 -0.177 0.000 2.400 98 I HA -0.056 4.114 4.170 0.000 0.000 0.248 98 I C 2.333 178.328 176.117 -0.204 0.000 1.109 98 I CA 0.752 61.951 61.300 -0.169 0.000 1.425 98 I CB -0.224 37.688 38.000 -0.148 0.000 1.094 98 I HN 0.190 nan 8.210 nan 0.000 0.425 99 G N 0.644 109.308 108.800 -0.226 0.000 2.475 99 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 99 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 99 G C 1.410 176.091 174.900 -0.365 0.000 1.125 99 G CA 1.009 45.972 45.100 -0.227 0.000 0.755 99 G HN 0.277 nan 8.290 nan 0.000 0.565 100 N N 0.021 118.451 118.700 -0.449 0.000 2.250 100 N HA -0.003 4.737 4.740 0.000 0.000 0.181 100 N C 2.190 177.343 175.510 -0.595 0.000 1.017 100 N CA 0.423 53.148 53.050 -0.542 0.000 0.866 100 N CB -0.208 37.977 38.487 -0.503 0.000 0.985 100 N HN 0.060 nan 8.380 nan 0.000 0.429 101 R N 0.226 120.509 120.500 -0.361 0.000 2.241 101 R HA -0.013 4.328 4.340 0.000 0.000 0.224 101 R C -0.116 176.115 176.300 -0.116 0.000 1.101 101 R CA 0.556 56.528 56.100 -0.214 0.000 0.995 101 R CB -0.509 29.709 30.300 -0.138 0.000 0.870 101 R HN 0.341 nan 8.270 nan 0.000 0.463 102 H N -3.539 115.479 119.070 -0.087 0.000 2.899 102 H HA -0.178 4.378 4.556 0.001 0.000 0.282 102 H C -0.196 175.098 175.328 -0.057 0.000 1.198 102 H CA 0.704 56.702 56.048 -0.083 0.000 1.140 102 H CB -2.105 27.606 29.762 -0.084 0.000 1.317 102 H HN 0.379 nan 8.280 nan 0.000 0.375 103 A N 0.175 123.009 122.820 0.022 0.000 2.271 103 A HA 0.775 5.095 4.320 0.000 0.000 0.288 103 A C 0.752 178.347 177.584 0.019 0.000 1.094 103 A CA 0.115 52.167 52.037 0.025 0.000 0.828 103 A CB 0.686 19.674 19.000 -0.020 0.000 1.091 103 A HN 0.561 nan 8.150 nan 0.000 0.493 104 A N -0.087 122.771 122.820 0.063 0.000 2.425 104 A HA 0.577 4.897 4.320 0.000 0.000 0.249 104 A C -0.415 177.168 177.584 -0.002 0.000 1.084 104 A CA 0.000 52.074 52.037 0.061 0.000 0.781 104 A CB -0.002 19.099 19.000 0.169 0.000 1.019 104 A HN 1.584 nan 8.150 nan 0.000 0.490 105 L N 1.721 122.887 121.223 -0.095 0.000 2.505 105 L HA 0.705 5.045 4.340 0.000 0.000 0.259 105 L C -1.922 174.853 176.870 -0.158 0.000 0.952 105 L CA -0.372 54.437 54.840 -0.052 0.000 0.840 105 L CB 1.717 43.686 42.059 -0.150 0.000 1.358 105 L HN 0.745 nan 8.230 nan 0.000 0.409 106 Y N 2.389 122.645 120.300 -0.073 0.000 2.492 106 Y HA 0.465 5.015 4.550 -0.000 0.000 0.346 106 Y C -1.029 174.945 175.900 0.123 0.000 0.997 106 Y CA -0.589 57.494 58.100 -0.029 0.000 1.025 106 Y CB 1.889 40.323 38.460 -0.044 0.000 1.263 106 Y HN 0.364 nan 8.280 nan 0.000 0.454 107 Y N 1.764 122.248 120.300 0.306 0.000 2.544 107 Y HA 0.260 4.810 4.550 0.001 0.000 0.330 107 Y C 1.063 176.971 175.900 0.013 0.000 1.136 107 Y CA 0.261 58.444 58.100 0.137 0.000 1.417 107 Y CB 0.135 38.628 38.460 0.054 0.000 1.229 107 Y HN 0.746 nan 8.280 nan 0.000 0.532 108 G N 1.650 110.458 108.800 0.013 0.000 2.489 108 G HA2 0.311 4.271 3.960 0.000 0.000 0.271 108 G HA3 0.311 4.271 3.960 0.000 0.000 0.271 108 G C 1.029 175.929 174.900 -0.001 0.000 1.427 108 G CA 0.188 45.292 45.100 0.007 0.000 1.057 108 G HN 0.697 nan 8.290 nan 0.000 0.532 109 E N -1.284 118.929 120.200 0.022 0.000 2.110 109 E HA 0.093 4.443 4.350 0.000 0.000 0.193 109 E C 1.723 178.309 176.600 -0.022 0.000 0.988 109 E CA 1.671 58.078 56.400 0.012 0.000 0.804 109 E CB -0.422 29.296 29.700 0.029 0.000 0.745 109 E HN 0.990 nan 8.360 nan 0.000 0.458 110 S N -2.073 113.606 115.700 -0.036 0.000 2.677 110 S HA 0.327 4.797 4.470 0.000 0.000 0.304 110 S C 0.969 175.503 174.600 -0.111 0.000 1.108 110 S CA 0.211 58.382 58.200 -0.047 0.000 0.944 110 S CB 1.687 64.893 63.200 0.009 0.000 1.127 110 S HN 0.295 nan 8.310 nan 0.000 0.511 111 Q N -0.389 119.329 119.800 -0.138 0.000 2.366 111 Q HA -0.184 4.156 4.340 0.000 0.000 0.214 111 Q C 0.504 176.275 176.000 -0.381 0.000 0.994 111 Q CA 1.989 57.630 55.803 -0.270 0.000 0.909 111 Q CB -0.226 28.318 28.738 -0.324 0.000 0.918 111 Q HN 0.856 nan 8.270 nan 0.000 0.436 112 F N -0.913 118.957 119.950 -0.133 0.000 2.752 112 F HA 0.192 4.719 4.527 0.000 0.000 0.310 112 F C 0.296 176.005 175.800 -0.152 0.000 1.097 112 F CA -0.661 57.291 58.000 -0.081 0.000 1.238 112 F CB 0.842 39.839 39.000 -0.004 0.000 1.061 112 F HN -0.055 nan 8.300 nan 0.000 0.591 113 E N 0.492 120.643 120.200 -0.081 0.000 2.318 113 E HA 0.480 4.830 4.350 0.000 0.000 0.265 113 E C -1.290 175.057 176.600 -0.421 0.000 1.069 113 E CA -0.271 56.084 56.400 -0.075 0.000 0.893 113 E CB 1.310 31.014 29.700 0.007 0.000 1.076 113 E HN -0.013 nan 8.360 nan 0.000 0.414 114 F N -0.202 119.817 119.950 0.114 0.000 2.641 114 F HA 0.367 4.894 4.527 0.000 0.000 0.308 114 F C -0.321 175.466 175.800 -0.022 0.000 1.105 114 F CA -1.067 56.969 58.000 0.061 0.000 0.964 114 F CB 2.095 41.121 39.000 0.042 0.000 1.294 114 F HN 0.112 nan 8.300 nan 0.000 0.442 115 K N 0.959 121.447 120.400 0.146 0.000 2.259 115 K HA 0.733 5.053 4.320 0.000 0.000 0.252 115 K C -0.977 175.610 176.600 -0.022 0.000 0.936 115 K CA -0.909 55.322 56.287 -0.093 0.000 0.810 115 K CB 2.431 34.734 32.500 -0.328 0.000 1.143 115 K HN 0.611 nan 8.250 nan 0.000 0.427 116 T N 1.706 116.201 114.554 -0.098 0.000 2.916 116 T HA 0.384 4.735 4.350 0.000 0.000 0.305 116 T C -2.879 171.718 174.700 -0.172 0.000 1.119 116 T CA -2.189 59.847 62.100 -0.107 0.000 1.008 116 T CB 1.519 70.354 68.868 -0.055 0.000 1.129 116 T HN 0.135 nan 8.240 nan 0.000 0.480 117 P HA 0.080 nan 4.420 nan 0.000 0.261 117 P C -0.682 176.618 177.300 0.000 0.000 1.173 117 P CA 0.011 62.992 63.100 -0.198 0.000 0.760 117 P CB -0.127 31.452 31.700 -0.201 0.000 0.783 118 F N 4.091 124.011 119.950 -0.049 0.000 2.543 118 F HA 0.204 4.731 4.527 -0.001 0.000 0.375 118 F C 0.377 176.191 175.800 0.023 0.000 1.075 118 F CA 0.321 58.317 58.000 -0.006 0.000 1.225 118 F CB 0.288 39.294 39.000 0.010 0.000 1.099 118 F HN 0.281 nan 8.300 nan 0.000 0.561 119 E N 4.070 123.752 120.200 -0.863 0.000 2.393 119 E HA 0.359 4.709 4.350 0.000 0.000 0.265 119 E C 0.489 176.333 176.600 -1.259 0.000 0.941 119 E CA -0.745 55.062 56.400 -0.988 0.000 0.801 119 E CB 1.465 30.949 29.700 -0.360 0.000 1.313 119 E HN 0.511 nan 8.360 nan 0.000 0.435 120 K N 0.702 120.654 120.400 -0.747 0.000 2.044 120 K HA 0.014 4.334 4.320 0.000 0.000 0.204 120 K C -1.252 175.218 176.600 -0.216 0.000 1.049 120 K CA 0.951 57.010 56.287 -0.381 0.000 0.945 120 K CB -1.089 31.340 32.500 -0.118 0.000 0.724 120 K HN 0.368 nan 8.250 nan 0.000 0.440 121 P HA -0.157 nan 4.420 nan 0.000 0.213 121 P C 1.433 178.669 177.300 -0.108 0.000 1.170 121 P CA 1.604 64.640 63.100 -0.107 0.000 0.902 121 P CB -0.390 31.254 31.700 -0.092 0.000 0.789 122 T N 0.365 114.836 114.554 -0.138 0.000 2.721 122 T HA -0.183 4.168 4.350 0.000 0.000 0.268 122 T C 1.853 176.495 174.700 -0.096 0.000 1.038 122 T CA 1.524 63.552 62.100 -0.119 0.000 1.145 122 T CB -0.752 68.030 68.868 -0.143 0.000 0.858 122 T HN 0.022 nan 8.240 nan 0.000 0.459 123 L N 0.787 121.937 121.223 -0.122 0.000 2.127 123 L HA 0.317 4.658 4.340 0.000 0.000 0.203 123 L C 2.597 179.452 176.870 -0.025 0.000 1.080 123 L CA 1.637 56.446 54.840 -0.051 0.000 0.768 123 L CB -0.952 41.091 42.059 -0.027 0.000 0.924 123 L HN 0.170 nan 8.230 nan 0.000 0.444 124 A N 0.239 123.036 122.820 -0.040 0.000 1.917 124 A HA -0.221 4.099 4.320 0.000 0.000 0.219 124 A C 2.192 179.768 177.584 -0.013 0.000 1.182 124 A CA 2.293 54.320 52.037 -0.017 0.000 0.633 124 A CB -1.201 17.785 19.000 -0.023 0.000 0.819 124 A HN 0.643 nan 8.150 nan 0.000 0.448 125 L N -1.775 119.433 121.223 -0.024 0.000 2.056 125 L HA 0.046 4.386 4.340 0.000 0.000 0.207 125 L C 2.095 178.960 176.870 -0.008 0.000 1.078 125 L CA 1.698 56.528 54.840 -0.018 0.000 0.749 125 L CB -0.904 41.138 42.059 -0.028 0.000 0.901 125 L HN 0.184 nan 8.230 nan 0.000 0.433 126 L N -0.616 120.602 121.223 -0.009 0.000 2.349 126 L HA -0.155 4.185 4.340 0.000 0.000 0.220 126 L C 2.404 179.282 176.870 0.014 0.000 1.130 126 L CA 1.034 55.877 54.840 0.005 0.000 0.791 126 L CB -0.277 41.788 42.059 0.010 0.000 0.918 126 L HN 0.420 nan 8.230 nan 0.000 0.444 127 E N -0.616 119.591 120.200 0.012 0.000 2.110 127 E HA -0.120 4.230 4.350 0.000 0.000 0.193 127 E C 1.993 178.599 176.600 0.010 0.000 0.950 127 E CA 0.367 56.776 56.400 0.014 0.000 0.840 127 E CB -0.063 29.648 29.700 0.017 0.000 0.809 127 E HN 0.055 nan 8.360 nan 0.000 0.465 128 K N 0.835 121.239 120.400 0.006 0.000 2.228 128 K HA -0.186 4.134 4.320 0.000 0.000 0.205 128 K C 1.256 177.859 176.600 0.005 0.000 1.045 128 K CA 1.559 57.849 56.287 0.004 0.000 0.931 128 K CB -0.091 32.409 32.500 -0.000 0.000 0.727 128 K HN 0.260 nan 8.250 nan 0.000 0.458 129 L N -3.777 117.450 121.223 0.007 0.000 2.858 129 L HA 0.460 4.800 4.340 0.000 0.000 0.251 129 L C 0.712 177.589 176.870 0.011 0.000 1.149 129 L CA 0.092 54.937 54.840 0.009 0.000 0.955 129 L CB 0.476 42.541 42.059 0.011 0.000 1.289 129 L HN 0.058 nan 8.230 nan 0.000 0.542 130 G N 1.271 110.078 108.800 0.013 0.000 2.353 130 G HA2 -0.164 3.796 3.960 0.000 0.000 0.294 130 G HA3 -0.164 3.796 3.960 0.000 0.000 0.294 130 G C -0.157 174.752 174.900 0.016 0.000 1.077 130 G CA 0.128 45.236 45.100 0.013 0.000 1.098 130 G HN 0.192 nan 8.290 nan 0.000 0.511 131 V N 0.266 120.193 119.914 0.023 0.000 2.716 131 V HA 0.487 4.607 4.120 0.000 0.000 0.304 131 V C 0.980 177.093 176.094 0.032 0.000 1.053 131 V CA -0.542 61.776 62.300 0.029 0.000 0.984 131 V CB 1.907 33.757 31.823 0.045 0.000 1.021 131 V HN 0.680 nan 8.190 nan 0.000 0.467 132 Q N 3.355 123.172 119.800 0.029 0.000 2.289 132 Q HA 0.206 4.546 4.340 0.000 0.000 0.273 132 Q C -0.480 175.552 176.000 0.054 0.000 1.029 132 Q CA 0.102 55.924 55.803 0.031 0.000 0.896 132 Q CB 0.304 29.052 28.738 0.017 0.000 1.182 132 Q HN 1.003 nan 8.270 nan 0.000 0.385 133 N N 2.093 120.827 118.700 0.056 0.000 2.493 133 N HA 0.337 5.078 4.740 0.000 0.000 0.279 133 N C -1.837 173.717 175.510 0.073 0.000 1.082 133 N CA -0.800 52.297 53.050 0.080 0.000 0.963 133 N CB 1.367 39.904 38.487 0.084 0.000 1.627 133 N HN 0.463 nan 8.380 nan 0.000 0.499 134 R N 1.300 121.848 120.500 0.079 0.000 2.532 134 R HA 0.570 4.911 4.340 0.000 0.000 0.295 134 R C -0.882 175.478 176.300 0.099 0.000 0.968 134 R CA -1.101 55.035 56.100 0.060 0.000 0.916 134 R CB 2.134 32.441 30.300 0.012 0.000 1.124 134 R HN 0.385 nan 8.270 nan 0.000 0.463 135 V N 5.626 125.593 119.914 0.088 0.000 2.432 135 V HA 0.294 4.414 4.120 0.000 0.000 0.271 135 V C -0.378 175.751 176.094 0.059 0.000 1.046 135 V CA -0.049 62.312 62.300 0.103 0.000 0.945 135 V CB 0.686 32.567 31.823 0.098 0.000 0.992 135 V HN 0.493 nan 8.190 nan 0.000 0.471 136 L N 4.210 125.492 121.223 0.099 0.000 2.431 136 L HA 0.488 4.828 4.340 0.000 0.000 0.266 136 L C 0.184 177.086 176.870 0.054 0.000 0.978 136 L CA -0.573 54.296 54.840 0.049 0.000 0.822 136 L CB 2.163 44.222 42.059 0.000 0.000 1.310 136 L HN 0.518 nan 8.230 nan 0.000 0.409 137 S N 1.893 117.599 115.700 0.011 0.000 2.509 137 S HA 0.352 4.822 4.470 0.000 0.000 0.287 137 S C -0.186 174.429 174.600 0.024 0.000 1.248 137 S CA 0.177 58.382 58.200 0.009 0.000 1.089 137 S CB 0.081 63.277 63.200 -0.008 0.000 0.900 137 S HN 0.736 nan 8.310 nan 0.000 0.496 138 S N 3.709 119.428 115.700 0.031 0.000 2.587 138 S HA 0.473 4.943 4.470 0.000 0.000 0.269 138 S C -1.435 173.159 174.600 -0.010 0.000 1.154 138 S CA -1.009 57.217 58.200 0.044 0.000 0.824 138 S CB 1.153 64.455 63.200 0.170 0.000 1.118 138 S HN 0.845 nan 8.310 nan 0.000 0.462 139 K N 1.472 121.860 120.400 -0.019 0.000 2.143 139 K HA 0.595 4.915 4.320 0.000 0.000 0.272 139 K C -1.132 175.390 176.600 -0.131 0.000 1.001 139 K CA -0.524 55.731 56.287 -0.052 0.000 0.915 139 K CB 0.699 33.181 32.500 -0.029 0.000 1.047 139 K HN 0.618 nan 8.250 nan 0.000 0.458 140 L N 4.033 125.144 121.223 -0.186 0.000 2.371 140 L HA 0.195 4.535 4.340 0.000 0.000 0.262 140 L C -0.652 176.101 176.870 -0.195 0.000 1.054 140 L CA -0.786 53.807 54.840 -0.410 0.000 0.924 140 L CB 1.070 42.680 42.059 -0.749 0.000 1.295 140 L HN 0.668 nan 8.230 nan 0.000 0.441 141 D N 0.641 121.013 120.400 -0.047 0.000 2.383 141 D HA 0.054 4.695 4.640 0.000 0.000 0.252 141 D C 1.123 177.586 176.300 0.271 0.000 1.166 141 D CA 0.356 54.419 54.000 0.105 0.000 0.879 141 D CB 1.501 42.353 40.800 0.087 0.000 1.164 141 D HN 0.295 nan 8.370 nan 0.000 0.462 142 S N 3.303 119.149 115.700 0.243 0.000 2.353 142 S HA -0.242 4.229 4.470 0.000 0.000 0.222 142 S C 1.704 176.418 174.600 0.191 0.000 1.035 142 S CA 1.389 59.744 58.200 0.258 0.000 1.025 142 S CB -0.215 63.087 63.200 0.169 0.000 0.902 142 S HN 0.692 nan 8.310 nan 0.000 0.440 143 K N 0.947 121.432 120.400 0.142 0.000 2.259 143 K HA -0.197 4.123 4.320 0.000 0.000 0.206 143 K C 0.603 177.291 176.600 0.147 0.000 1.044 143 K CA 1.548 57.904 56.287 0.115 0.000 0.931 143 K CB -0.012 32.539 32.500 0.086 0.000 0.726 143 K HN 0.123 nan 8.250 nan 0.000 0.467 144 E N 0.505 120.831 120.200 0.210 0.000 2.496 144 E HA 0.069 4.419 4.350 0.000 0.000 0.202 144 E C 0.485 177.260 176.600 0.291 0.000 1.021 144 E CA -0.121 56.449 56.400 0.283 0.000 1.015 144 E CB 0.501 30.365 29.700 0.274 0.000 1.102 144 E HN 0.307 nan 8.360 nan 0.000 0.452 145 R N 0.499 121.048 120.500 0.083 0.000 0.820 145 R HA 0.130 4.471 4.340 0.000 0.000 0.062 145 R C -0.157 175.973 176.300 -0.283 0.000 0.487 145 R CA 0.383 56.256 56.100 -0.377 0.000 2.109 145 R CB 0.241 30.289 30.300 -0.420 0.000 0.493 145 R HN 0.075 nan 8.270 nan 0.000 0.791 146 L N 1.116 122.193 121.223 -0.244 0.000 5.011 146 L HA -0.056 4.284 4.340 0.000 0.000 0.228 146 L C 0.273 177.038 176.870 -0.175 0.000 1.135 146 L CA 1.010 55.688 54.840 -0.269 0.000 1.301 146 L CB -1.171 40.617 42.059 -0.452 0.000 1.705 146 L HN 0.971 nan 8.230 nan 0.000 0.632 147 T N -0.625 113.881 114.554 -0.080 0.000 1.694 147 T HA -0.109 4.241 4.350 0.000 0.000 0.107 147 T C 1.273 175.932 174.700 -0.069 0.000 1.851 147 T CA 2.577 64.645 62.100 -0.054 0.000 0.800 147 T CB -1.575 67.279 68.868 -0.023 0.000 0.771 147 T HN 2.220 nan 8.240 nan 0.000 0.400 148 V N -2.002 117.875 119.914 -0.061 0.000 2.980 148 V HA 0.394 4.515 4.120 0.000 0.000 0.434 148 V C 0.415 176.492 176.094 -0.028 0.000 0.702 148 V CA 0.032 62.308 62.300 -0.039 0.000 1.956 148 V CB -1.283 30.526 31.823 -0.024 0.000 2.445 148 V HN 2.996 nan 8.190 nan 0.000 0.486 149 S N 1.551 117.235 115.700 -0.027 0.000 3.278 149 S HA 0.528 4.998 4.470 0.000 0.000 0.857 149 S C 0.378 174.952 174.600 -0.044 0.000 1.108 149 S CA 1.508 59.682 58.200 -0.043 0.000 1.109 149 S CB -1.170 62.006 63.200 -0.040 0.000 0.774 149 S HN 3.186 nan 8.310 nan 0.000 0.261 150 M N 3.981 123.544 119.600 -0.061 0.000 2.234 150 M HA 0.445 4.925 4.480 0.000 0.000 0.326 150 M C -0.902 175.283 176.300 -0.192 0.000 1.077 150 M CA 0.402 55.633 55.300 -0.116 0.000 1.052 150 M CB -1.317 31.223 32.600 -0.100 0.000 1.607 150 M HN 0.915 nan 8.290 nan 0.000 0.445 151 P HA 0.307 nan 4.420 nan 0.000 0.263 151 P C 0.009 176.805 177.300 -0.840 0.000 1.195 151 P CA 0.959 63.602 63.100 -0.763 0.000 0.762 151 P CB -0.186 30.665 31.700 -1.414 0.000 0.799 152 H N -0.027 119.051 119.070 0.013 0.000 2.951 152 H HA -0.208 4.348 4.556 0.000 0.000 0.089 152 H C 0.177 175.510 175.328 0.008 0.000 0.614 152 H CA 1.547 57.612 56.048 0.029 0.000 1.649 152 H CB -2.164 27.611 29.762 0.021 0.000 1.877 152 H HN 0.579 nan 8.280 nan 0.000 0.918 153 S N 1.826 117.587 115.700 0.102 0.000 2.437 153 S HA 0.693 5.164 4.470 0.000 0.000 0.305 153 S C 0.116 174.722 174.600 0.010 0.000 1.109 153 S CA -0.216 58.014 58.200 0.050 0.000 1.099 153 S CB 2.262 65.494 63.200 0.053 0.000 1.004 153 S HN 0.883 nan 8.310 nan 0.000 0.475 154 E N 0.000 120.203 120.200 0.004 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 154 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440