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 3kxa_1_B DATA FIRST_RESID 1 DATA SEQUENCE IPVTHIKcLR INGQIKcVKP ISPNTTPAAE HIEHVRKNPR RKAAXDRAAA DATA SEQUENCE RIADKIALKA GGETFVSLRX KKGFTQSELA TAAGLPQPYL SRIENSKQSL DATA SEQUENCE QDKTVQKLAN ALGVSPLEVR AAFERRYEY 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.124 176.117 0.012 0.000 1.063 1 I CA 0.000 61.305 61.300 0.009 0.000 1.566 1 I CB 0.000 38.004 38.000 0.006 0.000 1.214 2 P HA 0.805 nan 4.420 nan 0.000 0.317 2 P C -0.927 176.390 177.300 0.030 0.000 1.301 2 P CA -0.682 62.433 63.100 0.025 0.000 0.799 2 P CB 1.366 33.082 31.700 0.027 0.000 1.344 3 V N -2.396 117.549 119.914 0.051 0.000 2.555 3 V HA 0.763 4.883 4.120 0.000 0.000 0.302 3 V C -0.286 175.881 176.094 0.122 0.000 1.038 3 V CA -0.521 61.815 62.300 0.060 0.000 0.887 3 V CB 0.842 32.697 31.823 0.054 0.000 0.991 3 V HN 0.850 nan 8.190 nan 0.000 0.434 4 T N 0.680 115.291 114.554 0.095 0.000 2.809 4 T HA 0.589 4.939 4.350 0.000 0.000 0.284 4 T C -0.630 174.155 174.700 0.140 0.000 0.992 4 T CA -0.480 61.708 62.100 0.147 0.000 0.957 4 T CB 0.664 69.576 68.868 0.074 0.000 0.942 4 T HN 0.785 nan 8.240 nan 0.000 0.439 5 H N 2.998 122.069 119.070 0.001 0.000 2.646 5 H HA 0.556 5.112 4.556 0.000 0.000 0.325 5 H C 0.509 175.838 175.328 0.001 0.000 1.075 5 H CA -1.032 55.016 56.048 0.001 0.000 1.421 5 H CB 0.435 30.197 29.762 0.000 0.000 1.461 5 H HN 0.833 nan 8.280 nan 0.000 0.525 6 I N -0.666 119.951 120.570 0.078 0.000 2.530 6 I HA 0.463 4.633 4.170 0.000 0.000 0.297 6 I C -0.191 175.950 176.117 0.039 0.000 1.011 6 I CA -1.222 60.107 61.300 0.047 0.000 1.107 6 I CB 1.932 39.944 38.000 0.021 0.000 1.285 6 I HN 0.263 nan 8.210 nan 0.000 0.436 7 K N 4.694 125.114 120.400 0.033 0.000 2.297 7 K HA 0.481 4.801 4.320 0.000 0.000 0.286 7 K C -1.405 175.203 176.600 0.014 0.000 1.053 7 K CA -0.283 56.019 56.287 0.024 0.000 0.940 7 K CB 0.746 33.258 32.500 0.020 0.000 1.019 7 K HN 0.813 nan 8.250 nan 0.000 0.475 8 c N 4.042 122.648 118.600 0.010 0.000 2.707 8 c HA 0.420 4.990 4.570 0.000 0.000 0.313 8 c C -0.718 173.373 174.090 0.002 0.000 1.209 8 c CA -1.064 55.267 56.329 0.004 0.000 1.635 8 c CB 1.041 43.551 42.510 0.000 0.000 2.206 8 c HN 0.777 nan 8.230 nan 0.000 0.485 9 L N 2.970 124.192 121.223 -0.002 0.000 2.260 9 L HA 0.502 4.842 4.340 0.000 0.000 0.289 9 L C 0.348 177.214 176.870 -0.006 0.000 1.057 9 L CA 0.235 55.072 54.840 -0.004 0.000 0.811 9 L CB 0.149 42.204 42.059 -0.007 0.000 1.184 9 L HN 0.671 nan 8.230 nan 0.000 0.429 10 R N 5.951 126.447 120.500 -0.006 0.000 2.229 10 R HA 0.542 4.882 4.340 0.000 0.000 0.332 10 R C -1.119 175.175 176.300 -0.009 0.000 0.989 10 R CA -0.342 55.754 56.100 -0.007 0.000 0.842 10 R CB 0.673 30.971 30.300 -0.005 0.000 1.119 10 R HN 0.756 nan 8.270 nan 0.000 0.456 11 I N 5.318 125.881 120.570 -0.012 0.000 2.563 11 I HA 0.227 4.397 4.170 0.000 0.000 0.276 11 I C -1.050 175.058 176.117 -0.016 0.000 1.074 11 I CA -0.430 60.861 61.300 -0.014 0.000 1.124 11 I CB 0.654 38.643 38.000 -0.018 0.000 1.225 11 I HN 0.870 nan 8.210 nan 0.000 0.482 12 N N 5.629 124.322 118.700 -0.013 0.000 2.610 12 N HA -0.165 4.575 4.740 0.000 0.000 0.271 12 N C 0.700 176.203 175.510 -0.013 0.000 1.146 12 N CA 1.309 54.351 53.050 -0.012 0.000 0.711 12 N CB -0.609 37.869 38.487 -0.014 0.000 0.883 12 N HN 1.212 nan 8.380 nan 0.000 0.548 13 G N 0.370 109.164 108.800 -0.010 0.000 2.198 13 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 13 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 13 G C -0.225 174.669 174.900 -0.010 0.000 1.025 13 G CA 0.853 45.948 45.100 -0.009 0.000 0.769 13 G HN 0.824 nan 8.290 nan 0.000 0.507 14 Q N -0.764 119.029 119.800 -0.012 0.000 2.295 14 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 14 Q C -0.893 175.100 176.000 -0.013 0.000 1.010 14 Q CA -0.935 54.860 55.803 -0.013 0.000 0.856 14 Q CB 1.500 30.226 28.738 -0.019 0.000 1.349 14 Q HN 0.324 nan 8.270 nan 0.000 0.412 15 I N 2.989 123.553 120.570 -0.010 0.000 2.359 15 I HA 0.413 4.583 4.170 0.000 0.000 0.294 15 I C -0.342 175.769 176.117 -0.010 0.000 0.987 15 I CA -0.561 60.734 61.300 -0.009 0.000 1.225 15 I CB 1.674 39.670 38.000 -0.007 0.000 1.366 15 I HN 0.352 nan 8.210 nan 0.000 0.466 16 K N 4.895 125.288 120.400 -0.010 0.000 2.507 16 K HA 0.408 4.728 4.320 0.000 0.000 0.253 16 K C -0.365 176.232 176.600 -0.006 0.000 0.969 16 K CA -0.411 55.869 56.287 -0.011 0.000 0.908 16 K CB 1.393 33.883 32.500 -0.016 0.000 1.127 16 K HN 0.754 nan 8.250 nan 0.000 0.437 17 c N 2.199 120.797 118.600 -0.003 0.000 2.563 17 c HA 0.196 4.766 4.570 0.000 0.000 0.346 17 c C 0.518 174.609 174.090 0.001 0.000 1.334 17 c CA -0.325 56.004 56.329 -0.001 0.000 1.938 17 c CB 0.550 43.060 42.510 -0.001 0.000 2.445 17 c HN 0.468 nan 8.230 nan 0.000 0.541 18 V N 3.483 123.399 119.914 0.002 0.000 2.488 18 V HA 0.152 4.272 4.120 0.000 0.000 0.277 18 V C 0.013 176.109 176.094 0.003 0.000 1.046 18 V CA 0.208 62.511 62.300 0.005 0.000 0.986 18 V CB 0.566 32.393 31.823 0.008 0.000 0.989 18 V HN 0.500 nan 8.190 nan 0.000 0.475 19 K N 6.148 126.551 120.400 0.005 0.000 2.354 19 K HA 0.536 4.856 4.320 0.000 0.000 0.257 19 K C -2.672 173.933 176.600 0.007 0.000 1.062 19 K CA -1.436 54.853 56.287 0.004 0.000 0.971 19 K CB 0.812 33.314 32.500 0.004 0.000 1.305 19 K HN 0.391 nan 8.250 nan 0.000 0.449 20 P HA 0.188 nan 4.420 nan 0.000 0.284 20 P C -0.320 176.987 177.300 0.012 0.000 1.343 20 P CA -0.657 62.450 63.100 0.013 0.000 0.826 20 P CB 0.189 31.899 31.700 0.017 0.000 0.956 21 I N 0.085 120.662 120.570 0.012 0.000 2.872 21 I HA 0.177 4.347 4.170 0.000 0.000 0.291 21 I C 0.795 176.921 176.117 0.014 0.000 1.216 21 I CA 0.251 61.558 61.300 0.012 0.000 1.424 21 I CB -0.193 37.814 38.000 0.011 0.000 1.351 21 I HN 0.257 nan 8.210 nan 0.000 0.592 22 S N 4.645 120.353 115.700 0.013 0.000 2.112 22 S HA 0.583 5.053 4.470 0.000 0.000 0.151 22 S C -2.446 172.164 174.600 0.016 0.000 1.723 22 S CA -0.925 57.285 58.200 0.016 0.000 1.263 22 S CB -0.568 62.641 63.200 0.014 0.000 1.194 22 S HN 0.629 nan 8.310 nan 0.000 0.419 23 P HA 0.510 nan 4.420 nan 0.000 0.295 23 P C 0.180 177.493 177.300 0.022 0.000 1.354 23 P CA -0.667 62.444 63.100 0.019 0.000 0.814 23 P CB 0.892 32.603 31.700 0.018 0.000 0.935 24 N N 0.555 119.269 118.700 0.023 0.000 2.550 24 N HA -0.019 4.721 4.740 0.000 0.000 0.186 24 N C 0.048 175.576 175.510 0.030 0.000 1.110 24 N CA 0.614 53.680 53.050 0.027 0.000 0.912 24 N CB 0.029 38.531 38.487 0.025 0.000 0.968 24 N HN 0.473 nan 8.380 nan 0.000 0.448 25 T N -1.325 113.248 114.554 0.030 0.000 2.788 25 T HA 0.462 4.812 4.350 0.000 0.000 0.296 25 T C 0.221 174.944 174.700 0.039 0.000 1.009 25 T CA -0.920 61.201 62.100 0.036 0.000 0.949 25 T CB 1.458 70.349 68.868 0.037 0.000 0.946 25 T HN 0.048 nan 8.240 nan 0.000 0.453 26 T N 0.661 115.241 114.554 0.043 0.000 2.918 26 T HA 0.557 4.907 4.350 0.000 0.000 0.286 26 T C -2.043 172.691 174.700 0.057 0.000 1.026 26 T CA -2.232 59.894 62.100 0.043 0.000 1.031 26 T CB 1.596 70.486 68.868 0.037 0.000 1.046 26 T HN 0.118 nan 8.240 nan 0.000 0.479 27 P HA -0.077 nan 4.420 nan 0.000 0.216 27 P C 1.698 179.056 177.300 0.096 0.000 1.153 27 P CA 1.676 64.820 63.100 0.072 0.000 0.858 27 P CB -0.241 31.488 31.700 0.049 0.000 0.789 28 A N -0.112 122.747 122.820 0.064 0.000 1.877 28 A HA -0.145 4.175 4.320 0.000 0.000 0.216 28 A C 2.344 179.989 177.584 0.102 0.000 1.186 28 A CA 2.303 54.379 52.037 0.065 0.000 0.620 28 A CB -1.633 17.385 19.000 0.030 0.000 0.822 28 A HN 0.202 nan 8.150 nan 0.000 0.443 29 A N -0.434 122.435 122.820 0.081 0.000 1.858 29 A HA -0.176 4.144 4.320 0.000 0.000 0.216 29 A C 1.958 179.597 177.584 0.091 0.000 1.190 29 A CA 2.098 54.180 52.037 0.076 0.000 0.617 29 A CB -0.651 18.383 19.000 0.057 0.000 0.827 29 A HN 0.572 nan 8.150 nan 0.000 0.443 30 E N -0.906 119.356 120.200 0.104 0.000 2.097 30 E HA -0.290 4.060 4.350 0.000 0.000 0.196 30 E C 1.780 178.494 176.600 0.191 0.000 1.000 30 E CA 2.000 58.480 56.400 0.133 0.000 0.804 30 E CB -0.329 29.457 29.700 0.144 0.000 0.740 30 E HN 0.824 nan 8.360 nan 0.000 0.454 31 H N -0.553 118.576 119.070 0.100 0.000 2.276 31 H HA -0.041 4.515 4.556 0.000 0.000 0.301 31 H C 1.985 177.366 175.328 0.089 0.000 1.073 31 H CA 2.250 58.355 56.048 0.095 0.000 1.311 31 H CB -0.153 29.640 29.762 0.052 0.000 1.379 31 H HN 0.179 nan 8.280 nan 0.000 0.494 32 I N 0.364 121.058 120.570 0.208 0.000 2.208 32 I HA -0.264 3.906 4.170 0.000 0.000 0.245 32 I C 2.528 178.664 176.117 0.033 0.000 1.097 32 I CA 1.751 63.123 61.300 0.120 0.000 1.363 32 I CB -0.354 37.709 38.000 0.105 0.000 1.051 32 I HN 0.476 nan 8.210 nan 0.000 0.413 33 E N 0.470 120.681 120.200 0.018 0.000 2.070 33 E HA -0.300 4.050 4.350 0.000 0.000 0.197 33 E C 2.116 178.652 176.600 -0.108 0.000 1.004 33 E CA 1.804 58.172 56.400 -0.053 0.000 0.805 33 E CB -0.070 29.583 29.700 -0.078 0.000 0.744 33 E HN 0.557 nan 8.360 nan 0.000 0.451 34 H N -1.152 117.871 119.070 -0.078 0.000 2.389 34 H HA -0.057 4.499 4.556 0.000 0.000 0.299 34 H C 2.066 177.319 175.328 -0.124 0.000 1.081 34 H CA 1.308 57.291 56.048 -0.108 0.000 1.345 34 H CB 0.194 29.870 29.762 -0.145 0.000 1.393 34 H HN 0.025 nan 8.280 nan 0.000 0.520 35 V N 0.664 120.552 119.914 -0.042 0.000 2.332 35 V HA -0.259 3.861 4.120 0.000 0.000 0.248 35 V C 1.996 178.076 176.094 -0.022 0.000 1.055 35 V CA 1.866 64.137 62.300 -0.048 0.000 1.038 35 V CB -0.265 31.538 31.823 -0.032 0.000 0.651 35 V HN 0.410 nan 8.190 nan 0.000 0.450 36 R N -0.572 119.912 120.500 -0.026 0.000 2.323 36 R HA -0.046 4.294 4.340 0.000 0.000 0.198 36 R C 2.115 178.387 176.300 -0.046 0.000 0.988 36 R CA 0.397 56.476 56.100 -0.035 0.000 1.041 36 R CB -0.136 30.140 30.300 -0.039 0.000 0.926 36 R HN 0.421 nan 8.270 nan 0.000 0.476 37 K N 0.634 121.008 120.400 -0.044 0.000 2.296 37 K HA -0.050 4.270 4.320 0.000 0.000 0.200 37 K C 0.559 177.144 176.600 -0.025 0.000 1.048 37 K CA 0.340 56.601 56.287 -0.043 0.000 0.966 37 K CB 0.081 32.554 32.500 -0.044 0.000 0.754 37 K HN -0.036 nan 8.250 nan 0.000 0.466 38 N N 0.851 119.541 118.700 -0.018 0.000 2.430 38 N HA 0.028 4.768 4.740 0.000 0.000 0.265 38 N C -1.999 173.497 175.510 -0.024 0.000 1.100 38 N CA -2.032 51.009 53.050 -0.016 0.000 0.961 38 N CB 1.331 39.812 38.487 -0.011 0.000 1.075 38 N HN -0.097 nan 8.380 nan 0.000 0.478 39 P HA -0.086 nan 4.420 nan 0.000 0.221 39 P C 0.710 177.994 177.300 -0.026 0.000 1.150 39 P CA 1.034 64.116 63.100 -0.030 0.000 0.800 39 P CB 0.507 32.190 31.700 -0.027 0.000 0.787 40 R N 0.049 120.537 120.500 -0.020 0.000 2.090 40 R HA 0.047 4.387 4.340 0.000 0.000 0.228 40 R C 2.582 178.873 176.300 -0.015 0.000 1.110 40 R CA 0.782 56.872 56.100 -0.016 0.000 0.973 40 R CB -0.480 29.813 30.300 -0.012 0.000 0.869 40 R HN 0.241 nan 8.270 nan 0.000 0.440 41 R N 1.038 121.530 120.500 -0.014 0.000 2.075 41 R HA -0.071 4.269 4.340 0.000 0.000 0.232 41 R C 2.362 178.652 176.300 -0.016 0.000 1.126 41 R CA 1.104 57.198 56.100 -0.011 0.000 0.963 41 R CB -0.189 30.107 30.300 -0.008 0.000 0.858 41 R HN 0.134 nan 8.270 nan 0.000 0.435 42 K N 0.665 121.049 120.400 -0.026 0.000 2.044 42 K HA -0.182 4.138 4.320 0.000 0.000 0.210 42 K C 2.048 178.624 176.600 -0.039 0.000 1.049 42 K CA 1.624 57.888 56.287 -0.038 0.000 0.927 42 K CB -0.136 32.331 32.500 -0.055 0.000 0.713 42 K HN 0.149 nan 8.250 nan 0.000 0.443 43 A N 1.379 124.178 122.820 -0.035 0.000 1.865 43 A HA -0.039 4.281 4.320 0.000 0.000 0.217 43 A C 1.457 179.027 177.584 -0.023 0.000 1.191 43 A CA 1.535 53.553 52.037 -0.032 0.000 0.623 43 A CB -1.046 17.938 19.000 -0.027 0.000 0.826 43 A HN 0.544 nan 8.150 nan 0.000 0.444 47 R N 1.384 121.874 120.500 -0.018 0.000 2.096 47 R HA 0.076 4.416 4.340 0.000 0.000 0.235 47 R C 2.107 178.402 176.300 -0.009 0.000 1.127 47 R CA 1.515 57.607 56.100 -0.013 0.000 0.968 47 R CB -0.092 30.202 30.300 -0.011 0.000 0.861 47 R HN 0.152 nan 8.270 nan 0.000 0.440 48 A N 1.209 124.025 122.820 -0.007 0.000 1.873 48 A HA -0.096 4.224 4.320 0.000 0.000 0.215 48 A C 2.376 179.958 177.584 -0.004 0.000 1.186 48 A CA 1.600 53.634 52.037 -0.004 0.000 0.616 48 A CB -0.604 18.395 19.000 -0.002 0.000 0.823 48 A HN 0.381 nan 8.150 nan 0.000 0.442 49 A N -0.058 122.759 122.820 -0.005 0.000 1.908 49 A HA 0.100 4.420 4.320 0.000 0.000 0.218 49 A C 2.509 180.089 177.584 -0.005 0.000 1.181 49 A CA 2.303 54.337 52.037 -0.004 0.000 0.627 49 A CB -1.040 17.958 19.000 -0.004 0.000 0.818 49 A HN 1.067 nan 8.150 nan 0.000 0.445 50 A N -0.581 122.234 122.820 -0.007 0.000 1.877 50 A HA -0.149 4.171 4.320 0.000 0.000 0.216 50 A C 2.235 179.816 177.584 -0.006 0.000 1.186 50 A CA 1.737 53.770 52.037 -0.007 0.000 0.620 50 A CB -0.465 18.530 19.000 -0.008 0.000 0.822 50 A HN 0.506 nan 8.150 nan 0.000 0.443 51 R N -0.532 119.965 120.500 -0.005 0.000 2.091 51 R HA -0.080 4.260 4.340 0.000 0.000 0.238 51 R C 1.939 178.237 176.300 -0.003 0.000 1.136 51 R CA 1.813 57.911 56.100 -0.004 0.000 0.959 51 R CB -0.443 29.855 30.300 -0.003 0.000 0.856 51 R HN 0.628 nan 8.270 nan 0.000 0.437 52 I N -0.090 120.478 120.570 -0.003 0.000 2.315 52 I HA -0.218 3.952 4.170 0.000 0.000 0.248 52 I C 2.409 178.523 176.117 -0.004 0.000 1.117 52 I CA 1.094 62.392 61.300 -0.003 0.000 1.404 52 I CB -0.337 37.662 38.000 -0.002 0.000 1.071 52 I HN 0.219 nan 8.210 nan 0.000 0.419 53 A N 0.483 123.300 122.820 -0.006 0.000 1.978 53 A HA -0.239 4.081 4.320 0.000 0.000 0.220 53 A C 1.960 179.540 177.584 -0.006 0.000 1.170 53 A CA 1.962 53.994 52.037 -0.008 0.000 0.636 53 A CB -0.531 18.462 19.000 -0.012 0.000 0.810 53 A HN 0.345 nan 8.150 nan 0.000 0.448 54 D N -0.067 120.330 120.400 -0.005 0.000 2.097 54 D HA -0.122 4.518 4.640 0.000 0.000 0.195 54 D C 1.902 178.201 176.300 -0.002 0.000 0.989 54 D CA 1.345 55.344 54.000 -0.003 0.000 0.827 54 D CB -0.276 40.523 40.800 -0.002 0.000 0.966 54 D HN 0.476 nan 8.370 nan 0.000 0.456 55 K N 0.313 120.712 120.400 -0.003 0.000 2.152 55 K HA -0.093 4.227 4.320 0.000 0.000 0.206 55 K C 2.323 178.921 176.600 -0.003 0.000 1.048 55 K CA 0.582 56.867 56.287 -0.003 0.000 0.933 55 K CB -0.028 32.471 32.500 -0.003 0.000 0.721 55 K HN 0.212 nan 8.250 nan 0.000 0.447 56 I N 0.909 121.476 120.570 -0.005 0.000 2.202 56 I HA -0.263 3.907 4.170 0.000 0.000 0.242 56 I C 2.552 178.666 176.117 -0.004 0.000 1.091 56 I CA 1.067 62.363 61.300 -0.006 0.000 1.368 56 I CB -0.365 37.630 38.000 -0.008 0.000 1.058 56 I HN 0.128 nan 8.210 nan 0.000 0.410 57 A N 0.609 123.428 122.820 -0.002 0.000 1.877 57 A HA -0.204 4.116 4.320 0.000 0.000 0.216 57 A C 2.352 179.939 177.584 0.004 0.000 1.186 57 A CA 1.465 53.503 52.037 0.002 0.000 0.620 57 A CB -0.881 18.121 19.000 0.003 0.000 0.822 57 A HN 0.417 nan 8.150 nan 0.000 0.443 58 L N -0.954 120.271 121.223 0.003 0.000 2.027 58 L HA -0.173 4.167 4.340 0.000 0.000 0.206 58 L C 2.547 179.419 176.870 0.003 0.000 1.074 58 L CA 2.165 57.007 54.840 0.004 0.000 0.745 58 L CB -0.208 41.853 42.059 0.002 0.000 0.898 58 L HN 0.386 nan 8.230 nan 0.000 0.433 59 K N -0.048 120.352 120.400 0.000 0.000 2.147 59 K HA -0.119 4.201 4.320 0.000 0.000 0.205 59 K C 1.523 178.122 176.600 -0.002 0.000 1.049 59 K CA 1.569 57.855 56.287 -0.002 0.000 0.936 59 K CB -0.080 32.417 32.500 -0.005 0.000 0.722 59 K HN 0.384 nan 8.250 nan 0.000 0.446 60 A N -1.744 121.076 122.820 -0.001 0.000 2.348 60 A HA 0.430 4.750 4.320 0.000 0.000 0.224 60 A C 1.381 178.971 177.584 0.009 0.000 1.227 60 A CA 0.589 52.624 52.037 -0.003 0.000 0.885 60 A CB 0.154 19.148 19.000 -0.011 0.000 0.933 60 A HN 0.450 nan 8.150 nan 0.000 0.506 61 G N -2.409 106.400 108.800 0.015 0.000 2.339 61 G HA2 0.305 4.265 3.960 0.000 0.000 0.209 61 G HA3 0.305 4.265 3.960 0.000 0.000 0.209 61 G C 0.900 175.817 174.900 0.028 0.000 1.015 61 G CA 0.337 45.453 45.100 0.027 0.000 0.635 61 G HN 2.054 nan 8.290 nan 0.000 0.499 62 G N -0.648 108.167 108.800 0.025 0.000 2.325 62 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 62 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 62 G C -1.385 173.529 174.900 0.023 0.000 1.274 62 G CA 0.316 45.431 45.100 0.025 0.000 0.857 62 G HN 0.732 nan 8.290 nan 0.000 0.499 63 E N 1.035 121.250 120.200 0.025 0.000 2.493 63 E HA 0.432 4.782 4.350 0.000 0.000 0.255 63 E C 1.057 177.680 176.600 0.037 0.000 0.999 63 E CA 0.675 57.089 56.400 0.023 0.000 0.934 63 E CB 0.366 30.079 29.700 0.022 0.000 0.940 63 E HN 0.713 nan 8.360 nan 0.000 0.473 64 T N 1.148 115.717 114.554 0.026 0.000 2.897 64 T HA 0.222 4.572 4.350 0.000 0.000 0.278 64 T C 0.917 175.663 174.700 0.077 0.000 0.981 64 T CA -0.680 61.447 62.100 0.044 0.000 0.973 64 T CB 0.523 69.399 68.868 0.012 0.000 1.092 64 T HN 0.451 nan 8.240 nan 0.000 0.543 65 F N 0.730 120.672 119.950 -0.013 0.000 2.134 65 F HA -0.021 4.506 4.527 0.000 0.000 0.299 65 F C 2.082 177.887 175.800 0.009 0.000 1.097 65 F CA 1.359 59.373 58.000 0.022 0.000 1.264 65 F CB -0.601 38.433 39.000 0.055 0.000 1.001 65 F HN 0.360 nan 8.300 nan 0.000 0.479 66 V N -0.633 119.302 119.914 0.035 0.000 2.295 66 V HA -0.290 3.830 4.120 0.000 0.000 0.246 66 V C 2.623 178.660 176.094 -0.096 0.000 1.049 66 V CA 1.878 64.154 62.300 -0.040 0.000 1.024 66 V CB -1.273 30.568 31.823 0.031 0.000 0.648 66 V HN 0.503 nan 8.190 nan 0.000 0.447 67 S N 0.207 115.873 115.700 -0.056 0.000 2.369 67 S HA -0.287 4.183 4.470 0.000 0.000 0.225 67 S C 2.021 176.577 174.600 -0.075 0.000 1.043 67 S CA 2.478 60.650 58.200 -0.047 0.000 1.074 67 S CB -0.516 62.670 63.200 -0.023 0.000 0.962 67 S HN 0.442 nan 8.310 nan 0.000 0.433 68 L N 2.357 123.511 121.223 -0.114 0.000 2.012 68 L HA 0.033 4.373 4.340 0.000 0.000 0.210 68 L C 1.653 178.426 176.870 -0.160 0.000 1.073 68 L CA 1.733 56.495 54.840 -0.131 0.000 0.748 68 L CB -0.934 41.032 42.059 -0.155 0.000 0.891 68 L HN 0.341 nan 8.230 nan 0.000 0.431 72 K N 0.830 121.266 120.400 0.060 0.000 2.444 72 K HA 0.145 4.465 4.320 0.000 0.000 0.193 72 K C 0.771 177.402 176.600 0.053 0.000 1.024 72 K CA 1.034 57.392 56.287 0.118 0.000 1.077 72 K CB 0.798 33.450 32.500 0.253 0.000 0.833 72 K HN 0.434 nan 8.250 nan 0.000 0.517 73 G N 1.726 110.530 108.800 0.007 0.000 2.198 73 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 73 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 73 G C -0.408 174.360 174.900 -0.219 0.000 1.042 73 G CA -0.274 44.761 45.100 -0.107 0.000 0.791 73 G HN 0.223 nan 8.290 nan 0.000 0.502 74 F N 1.768 121.698 119.950 -0.035 0.000 2.402 74 F HA 0.511 5.038 4.527 0.000 0.000 0.355 74 F C 1.326 177.113 175.800 -0.021 0.000 1.123 74 F CA -0.026 57.958 58.000 -0.026 0.000 1.021 74 F CB 1.512 40.491 39.000 -0.034 0.000 1.160 74 F HN 0.229 nan 8.300 nan 0.000 0.451 75 T N -0.423 114.215 114.554 0.140 0.000 2.900 75 T HA 0.010 4.360 4.350 0.000 0.000 0.307 75 T C 1.178 175.964 174.700 0.143 0.000 1.065 75 T CA -0.500 61.665 62.100 0.108 0.000 1.105 75 T CB 1.151 70.061 68.868 0.071 0.000 0.979 75 T HN 0.808 nan 8.240 nan 0.000 0.544 76 Q N 0.972 120.834 119.800 0.105 0.000 2.173 76 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 76 Q C 2.364 178.429 176.000 0.107 0.000 0.989 76 Q CA 2.068 57.934 55.803 0.105 0.000 0.872 76 Q CB -0.506 28.284 28.738 0.087 0.000 0.909 76 Q HN 0.850 nan 8.270 nan 0.000 0.420 77 S N -0.310 115.448 115.700 0.097 0.000 2.356 77 S HA -0.191 4.279 4.470 0.000 0.000 0.223 77 S C 1.606 176.273 174.600 0.112 0.000 1.032 77 S CA 1.573 59.827 58.200 0.089 0.000 1.005 77 S CB -0.133 63.109 63.200 0.070 0.000 0.867 77 S HN 0.479 nan 8.310 nan 0.000 0.449 78 E N 0.175 120.467 120.200 0.153 0.000 2.047 78 E HA -0.120 4.230 4.350 0.000 0.000 0.191 78 E C 2.072 178.865 176.600 0.322 0.000 0.987 78 E CA 1.282 57.821 56.400 0.231 0.000 0.799 78 E CB -0.271 29.571 29.700 0.236 0.000 0.752 78 E HN 0.387 nan 8.360 nan 0.000 0.449 79 L N 0.949 122.346 121.223 0.291 0.000 2.046 79 L HA -0.144 4.196 4.340 0.000 0.000 0.208 79 L C 2.160 179.031 176.870 0.002 0.000 1.077 79 L CA 2.065 56.885 54.840 -0.034 0.000 0.747 79 L CB -0.651 41.326 42.059 -0.137 0.000 0.896 79 L HN 0.063 nan 8.230 nan 0.000 0.432 80 A N -1.550 121.311 122.820 0.069 0.000 1.908 80 A HA -0.223 4.097 4.320 0.000 0.000 0.218 80 A C 2.265 179.887 177.584 0.063 0.000 1.181 80 A CA 2.421 54.501 52.037 0.073 0.000 0.627 80 A CB -1.227 17.824 19.000 0.085 0.000 0.818 80 A HN 0.537 nan 8.150 nan 0.000 0.445 81 T N 0.151 114.750 114.554 0.074 0.000 2.737 81 T HA 0.047 4.397 4.350 0.000 0.000 0.265 81 T C 2.255 176.993 174.700 0.064 0.000 1.038 81 T CA 1.467 63.607 62.100 0.068 0.000 1.144 81 T CB -0.479 68.434 68.868 0.074 0.000 0.866 81 T HN 0.598 nan 8.240 nan 0.000 0.434 82 A N 1.293 124.161 122.820 0.081 0.000 1.978 82 A HA 0.180 4.500 4.320 0.000 0.000 0.220 82 A C 2.310 179.899 177.584 0.009 0.000 1.170 82 A CA 1.714 53.789 52.037 0.064 0.000 0.636 82 A CB -0.688 18.364 19.000 0.086 0.000 0.810 82 A HN 0.514 nan 8.150 nan 0.000 0.448 83 A N -1.880 120.936 122.820 -0.007 0.000 2.345 83 A HA 0.457 4.777 4.320 0.000 0.000 0.225 83 A C 1.557 179.154 177.584 0.020 0.000 1.243 83 A CA 0.964 52.999 52.037 -0.004 0.000 0.875 83 A CB -0.859 18.136 19.000 -0.009 0.000 0.929 83 A HN 1.869 nan 8.150 nan 0.000 0.502 84 G N -0.421 108.395 108.800 0.026 0.000 2.273 84 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 84 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 84 G C -0.085 174.834 174.900 0.032 0.000 1.047 84 G CA 0.708 45.823 45.100 0.025 0.000 0.869 84 G HN 0.481 nan 8.290 nan 0.000 0.502 85 L N -0.570 120.685 121.223 0.053 0.000 2.319 85 L HA 0.607 4.947 4.340 0.000 0.000 0.267 85 L C -2.102 174.819 176.870 0.085 0.000 1.011 85 L CA -2.578 52.312 54.840 0.084 0.000 0.818 85 L CB 2.187 44.332 42.059 0.143 0.000 1.316 85 L HN -0.102 nan 8.230 nan 0.000 0.432 86 P HA 0.153 nan 4.420 nan 0.000 0.284 86 P C -0.261 177.115 177.300 0.128 0.000 1.253 86 P CA -0.484 62.672 63.100 0.093 0.000 0.800 86 P CB 1.111 32.854 31.700 0.072 0.000 0.961 87 Q N 3.777 123.634 119.800 0.094 0.000 2.119 87 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 87 Q C -0.875 175.177 176.000 0.086 0.000 0.972 87 Q CA 1.935 57.791 55.803 0.087 0.000 0.847 87 Q CB -1.339 27.441 28.738 0.071 0.000 0.903 87 Q HN 0.350 nan 8.270 nan 0.000 0.433 88 P HA -0.203 nan 4.420 nan 0.000 0.215 88 P C 0.602 177.972 177.300 0.116 0.000 1.157 88 P CA 1.167 64.319 63.100 0.087 0.000 0.874 88 P CB -0.264 31.486 31.700 0.085 0.000 0.790 89 Y N -0.051 120.257 120.300 0.012 0.000 2.224 89 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 89 Y C 2.141 178.043 175.900 0.004 0.000 1.146 89 Y CA 1.034 59.137 58.100 0.004 0.000 1.182 89 Y CB -1.056 37.403 38.460 -0.002 0.000 0.983 89 Y HN -0.215 nan 8.280 nan 0.000 0.524 90 L N -0.590 120.645 121.223 0.020 0.000 2.017 90 L HA -0.163 4.177 4.340 0.000 0.000 0.208 90 L C 2.743 179.588 176.870 -0.042 0.000 1.073 90 L CA 2.229 57.050 54.840 -0.031 0.000 0.745 90 L CB -1.384 40.723 42.059 0.079 0.000 0.894 90 L HN 0.302 nan 8.230 nan 0.000 0.432 91 S N -0.737 114.963 115.700 0.000 0.000 2.374 91 S HA -0.262 4.208 4.470 0.000 0.000 0.227 91 S C 2.225 176.794 174.600 -0.052 0.000 1.037 91 S CA 1.623 59.823 58.200 -0.001 0.000 1.024 91 S CB -0.250 62.960 63.200 0.017 0.000 0.861 91 S HN 0.529 nan 8.310 nan 0.000 0.456 92 R N 0.024 120.466 120.500 -0.096 0.000 2.092 92 R HA 0.113 4.453 4.340 0.000 0.000 0.231 92 R C 2.293 178.477 176.300 -0.194 0.000 1.119 92 R CA 1.585 57.607 56.100 -0.129 0.000 0.970 92 R CB -0.385 29.844 30.300 -0.118 0.000 0.864 92 R HN 0.482 nan 8.270 nan 0.000 0.440 93 I N 0.889 121.279 120.570 -0.300 0.000 2.286 93 I HA -0.259 3.911 4.170 0.000 0.000 0.248 93 I C 1.783 177.746 176.117 -0.257 0.000 1.115 93 I CA 1.459 62.577 61.300 -0.305 0.000 1.392 93 I CB -0.176 37.522 38.000 -0.503 0.000 1.065 93 I HN 0.225 nan 8.210 nan 0.000 0.418 94 E N 0.245 120.360 120.200 -0.141 0.000 2.216 94 E HA -0.083 4.267 4.350 0.000 0.000 0.192 94 E C 1.378 177.933 176.600 -0.075 0.000 0.988 94 E CA 0.715 57.121 56.400 0.010 0.000 0.834 94 E CB 0.085 29.881 29.700 0.160 0.000 0.772 94 E HN 0.570 nan 8.360 nan 0.000 0.479 95 N N -0.780 117.856 118.700 -0.107 0.000 2.594 95 N HA 0.078 4.818 4.740 0.000 0.000 0.237 95 N C 1.547 176.977 175.510 -0.134 0.000 1.057 95 N CA 0.508 53.494 53.050 -0.106 0.000 0.883 95 N CB 0.679 39.130 38.487 -0.060 0.000 1.538 95 N HN -0.071 nan 8.380 nan 0.000 0.451 96 S N 0.848 116.477 115.700 -0.118 0.000 2.510 96 S HA 0.182 4.652 4.470 0.000 0.000 0.230 96 S C 0.755 175.302 174.600 -0.089 0.000 1.066 96 S CA 0.096 58.242 58.200 -0.090 0.000 0.941 96 S CB 0.794 63.963 63.200 -0.052 0.000 0.829 96 S HN 0.100 nan 8.310 nan 0.000 0.530 97 K N 1.821 122.175 120.400 -0.077 0.000 2.469 97 K HA 0.102 4.422 4.320 0.000 0.000 0.274 97 K C 0.790 177.444 176.600 0.090 0.000 0.983 97 K CA 0.216 56.519 56.287 0.026 0.000 0.974 97 K CB 0.305 32.847 32.500 0.071 0.000 0.913 97 K HN 0.315 nan 8.250 nan 0.000 0.493 98 Q N 0.247 120.159 119.800 0.187 0.000 2.297 98 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 98 Q C 0.082 176.372 176.000 0.484 0.000 0.931 98 Q CA 0.478 56.455 55.803 0.290 0.000 0.885 98 Q CB 0.644 29.506 28.738 0.208 0.000 0.991 98 Q HN 0.676 nan 8.270 nan 0.000 0.498 99 S N -0.876 115.029 115.700 0.341 0.000 2.638 99 S HA 0.644 5.114 4.470 0.000 0.000 0.274 99 S C -1.051 173.422 174.600 -0.213 0.000 1.157 99 S CA -0.968 57.302 58.200 0.117 0.000 0.826 99 S CB 1.329 64.570 63.200 0.068 0.000 1.139 99 S HN 0.091 nan 8.310 nan 0.000 0.474 100 L N 1.235 122.180 121.223 -0.463 0.000 2.346 100 L HA 0.498 4.838 4.340 0.000 0.000 0.276 100 L C 0.034 176.792 176.870 -0.187 0.000 1.006 100 L CA -0.728 53.876 54.840 -0.393 0.000 0.817 100 L CB 1.879 43.565 42.059 -0.621 0.000 1.272 100 L HN 0.707 nan 8.230 nan 0.000 0.421 101 Q N 0.898 120.645 119.800 -0.089 0.000 2.421 101 Q HA -0.063 4.277 4.340 0.000 0.000 0.255 101 Q C 0.282 176.244 176.000 -0.063 0.000 1.013 101 Q CA -0.156 55.616 55.803 -0.051 0.000 0.895 101 Q CB 1.082 29.811 28.738 -0.015 0.000 1.271 101 Q HN 0.517 nan 8.270 nan 0.000 0.460 102 D N 1.706 122.077 120.400 -0.047 0.000 2.123 102 D HA -0.206 4.434 4.640 0.000 0.000 0.196 102 D C 1.536 177.816 176.300 -0.032 0.000 0.992 102 D CA 1.546 55.521 54.000 -0.042 0.000 0.833 102 D CB 0.215 40.998 40.800 -0.028 0.000 0.954 102 D HN 0.461 nan 8.370 nan 0.000 0.455 103 K N -0.894 119.492 120.400 -0.024 0.000 2.103 103 K HA -0.132 4.188 4.320 0.000 0.000 0.207 103 K C 1.845 178.438 176.600 -0.011 0.000 1.048 103 K CA 1.665 57.942 56.287 -0.016 0.000 0.930 103 K CB -0.049 32.443 32.500 -0.015 0.000 0.716 103 K HN 0.167 nan 8.250 nan 0.000 0.444 104 T N 0.394 114.941 114.554 -0.012 0.000 2.770 104 T HA -0.096 4.254 4.350 0.000 0.000 0.263 104 T C 1.887 176.574 174.700 -0.022 0.000 1.039 104 T CA 1.293 63.393 62.100 0.001 0.000 1.142 104 T CB -0.240 68.638 68.868 0.017 0.000 0.868 104 T HN -0.025 nan 8.240 nan 0.000 0.435 105 V N 2.078 121.959 119.914 -0.056 0.000 2.317 105 V HA -0.287 3.833 4.120 0.000 0.000 0.251 105 V C 2.667 178.755 176.094 -0.009 0.000 1.065 105 V CA 1.776 64.049 62.300 -0.046 0.000 1.049 105 V CB -0.792 30.994 31.823 -0.063 0.000 0.651 105 V HN 0.543 nan 8.190 nan 0.000 0.450 106 Q N -0.410 119.384 119.800 -0.011 0.000 2.049 106 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 106 Q C 2.418 178.418 176.000 0.000 0.000 0.971 106 Q CA 1.171 56.972 55.803 -0.004 0.000 0.833 106 Q CB -0.230 28.504 28.738 -0.006 0.000 0.896 106 Q HN 0.605 nan 8.270 nan 0.000 0.434 107 K N 0.702 121.103 120.400 0.002 0.000 2.074 107 K HA -0.163 4.157 4.320 0.000 0.000 0.209 107 K C 2.127 178.727 176.600 0.000 0.000 1.048 107 K CA 1.161 57.451 56.287 0.004 0.000 0.926 107 K CB -0.165 32.343 32.500 0.012 0.000 0.713 107 K HN 0.152 nan 8.250 nan 0.000 0.444 108 L N 0.061 121.293 121.223 0.014 0.000 2.072 108 L HA -0.127 4.213 4.340 0.000 0.000 0.205 108 L C 2.540 179.409 176.870 -0.001 0.000 1.079 108 L CA 0.942 55.798 54.840 0.027 0.000 0.752 108 L CB -0.439 41.690 42.059 0.117 0.000 0.906 108 L HN 0.189 nan 8.230 nan 0.000 0.436 109 A N 0.237 123.064 122.820 0.012 0.000 1.902 109 A HA -0.216 4.104 4.320 0.000 0.000 0.217 109 A C 2.029 179.608 177.584 -0.009 0.000 1.181 109 A CA 1.945 53.986 52.037 0.006 0.000 0.623 109 A CB -0.544 18.463 19.000 0.013 0.000 0.818 109 A HN 0.430 nan 8.150 nan 0.000 0.443 110 N N 0.497 119.191 118.700 -0.010 0.000 2.142 110 N HA -0.068 4.672 4.740 0.000 0.000 0.186 110 N C 1.888 177.387 175.510 -0.019 0.000 1.023 110 N CA 1.579 54.625 53.050 -0.006 0.000 0.852 110 N CB -0.672 37.815 38.487 -0.001 0.000 0.998 110 N HN 0.455 nan 8.380 nan 0.000 0.424 111 A N 0.917 123.702 122.820 -0.060 0.000 1.908 111 A HA -0.049 4.271 4.320 0.000 0.000 0.218 111 A C 2.167 179.638 177.584 -0.190 0.000 1.181 111 A CA 1.086 53.045 52.037 -0.130 0.000 0.627 111 A CB -0.639 18.230 19.000 -0.219 0.000 0.818 111 A HN 0.249 nan 8.150 nan 0.000 0.445 112 L N -1.247 119.863 121.223 -0.188 0.000 2.529 112 L HA 0.212 4.552 4.340 0.000 0.000 0.223 112 L C 1.487 178.366 176.870 0.016 0.000 1.113 112 L CA 0.376 55.141 54.840 -0.125 0.000 0.861 112 L CB -0.297 41.673 42.059 -0.149 0.000 1.012 112 L HN 0.555 nan 8.230 nan 0.000 0.461 113 G N 1.688 110.494 108.800 0.011 0.000 2.338 113 G HA2 -0.205 3.755 3.960 0.000 0.000 0.296 113 G HA3 -0.205 3.755 3.960 0.000 0.000 0.296 113 G C -0.029 174.884 174.900 0.022 0.000 1.040 113 G CA 0.493 45.610 45.100 0.028 0.000 1.004 113 G HN 0.319 nan 8.290 nan 0.000 0.509 114 V N -3.080 116.841 119.914 0.012 0.000 3.141 114 V HA 0.964 5.084 4.120 0.000 0.000 0.312 114 V C 0.642 176.745 176.094 0.015 0.000 1.157 114 V CA -0.128 62.180 62.300 0.014 0.000 1.041 114 V CB 1.612 33.441 31.823 0.011 0.000 1.071 114 V HN 1.590 nan 8.190 nan 0.000 0.441 115 S N 0.786 116.496 115.700 0.017 0.000 2.584 115 S HA 0.395 4.865 4.470 0.000 0.000 0.270 115 S C -1.607 173.006 174.600 0.022 0.000 1.346 115 S CA -0.188 58.022 58.200 0.017 0.000 1.018 115 S CB 0.690 63.899 63.200 0.015 0.000 0.899 115 S HN 0.738 nan 8.310 nan 0.000 0.542 116 P HA -0.129 nan 4.420 nan 0.000 0.216 116 P C 1.715 179.031 177.300 0.027 0.000 1.153 116 P CA 0.640 63.750 63.100 0.018 0.000 0.858 116 P CB -0.090 31.614 31.700 0.007 0.000 0.789 117 L N 0.168 121.405 121.223 0.024 0.000 2.013 117 L HA -0.207 4.133 4.340 0.000 0.000 0.212 117 L C 2.165 179.062 176.870 0.045 0.000 1.073 117 L CA 1.980 56.837 54.840 0.029 0.000 0.753 117 L CB -1.297 40.774 42.059 0.019 0.000 0.890 117 L HN -0.030 nan 8.230 nan 0.000 0.432 118 E N -0.862 119.364 120.200 0.042 0.000 2.023 118 E HA -0.224 4.126 4.350 0.000 0.000 0.196 118 E C 2.141 178.793 176.600 0.087 0.000 1.003 118 E CA 1.956 58.387 56.400 0.052 0.000 0.809 118 E CB -0.298 29.423 29.700 0.036 0.000 0.755 118 E HN 0.432 nan 8.360 nan 0.000 0.449 119 V N 1.270 121.240 119.914 0.094 0.000 2.252 119 V HA -0.326 3.794 4.120 0.000 0.000 0.249 119 V C 2.392 178.600 176.094 0.189 0.000 1.056 119 V CA 2.080 64.477 62.300 0.162 0.000 1.022 119 V CB -0.547 31.355 31.823 0.132 0.000 0.641 119 V HN 0.244 nan 8.190 nan 0.000 0.445 120 R N -0.184 120.386 120.500 0.116 0.000 2.073 120 R HA -0.124 4.216 4.340 0.000 0.000 0.234 120 R C 2.460 178.874 176.300 0.190 0.000 1.134 120 R CA 1.487 57.661 56.100 0.123 0.000 0.952 120 R CB -0.676 29.660 30.300 0.060 0.000 0.850 120 R HN 0.550 nan 8.270 nan 0.000 0.433 121 A N 1.195 124.098 122.820 0.138 0.000 1.940 121 A HA -0.154 4.166 4.320 0.000 0.000 0.219 121 A C 2.337 180.019 177.584 0.162 0.000 1.176 121 A CA 1.797 53.910 52.037 0.126 0.000 0.631 121 A CB -0.563 18.482 19.000 0.075 0.000 0.814 121 A HN 0.429 nan 8.150 nan 0.000 0.446 122 A N -1.182 121.749 122.820 0.185 0.000 1.855 122 A HA -0.003 4.317 4.320 0.000 0.000 0.215 122 A C 2.048 179.780 177.584 0.246 0.000 1.191 122 A CA 1.487 53.640 52.037 0.194 0.000 0.613 122 A CB -0.806 18.316 19.000 0.203 0.000 0.829 122 A HN 0.618 nan 8.150 nan 0.000 0.442 123 F N 1.173 121.218 119.950 0.159 0.000 2.091 123 F HA -0.212 4.315 4.527 0.000 0.000 0.299 123 F C 2.142 177.993 175.800 0.085 0.000 1.103 123 F CA 2.229 60.286 58.000 0.094 0.000 1.228 123 F CB -0.009 39.015 39.000 0.039 0.000 0.984 123 F HN 0.238 nan 8.300 nan 0.000 0.477 124 E N 0.013 120.434 120.200 0.369 0.000 2.463 124 E HA -0.183 4.167 4.350 0.000 0.000 0.201 124 E C 1.910 178.696 176.600 0.311 0.000 1.045 124 E CA 0.435 57.084 56.400 0.416 0.000 0.872 124 E CB -0.361 29.611 29.700 0.452 0.000 0.797 124 E HN 0.302 nan 8.360 nan 0.000 0.538 125 R N 1.158 121.739 120.500 0.135 0.000 2.307 125 R HA -0.011 4.329 4.340 0.000 0.000 0.199 125 R C 1.997 178.272 176.300 -0.042 0.000 1.000 125 R CA 0.390 56.541 56.100 0.085 0.000 1.023 125 R CB -0.179 30.158 30.300 0.061 0.000 0.908 125 R HN 0.156 nan 8.270 nan 0.000 0.473 126 R N -1.347 119.016 120.500 -0.229 0.000 2.323 126 R HA -0.014 4.326 4.340 0.000 0.000 0.198 126 R C -0.339 175.649 176.300 -0.521 0.000 0.988 126 R CA 0.581 56.422 56.100 -0.431 0.000 1.041 126 R CB -0.007 29.876 30.300 -0.695 0.000 0.926 126 R HN 0.120 nan 8.270 nan 0.000 0.476 127 Y N 0.217 120.467 120.300 -0.083 0.000 2.631 127 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 127 Y C -0.348 175.475 175.900 -0.128 0.000 1.118 127 Y CA -1.396 56.602 58.100 -0.172 0.000 1.206 127 Y CB 1.566 39.806 38.460 -0.367 0.000 1.337 127 Y HN -0.077 nan 8.280 nan 0.000 0.515 128 E N 0.676 120.876 120.200 -0.000 0.000 2.207 128 E HA 0.320 4.670 4.350 0.000 0.000 0.250 128 E C -1.778 174.784 176.600 -0.063 0.000 0.890 128 E CA -0.248 56.158 56.400 0.010 0.000 0.749 128 E CB 0.316 30.021 29.700 0.009 0.000 1.193 128 E HN 0.414 nan 8.360 nan 0.000 0.423 129 Y N 0.000 120.335 120.300 0.059 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 129 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758