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 3mqw_1_A DATA FIRST_RESID -6 DATA SEQUENCE QTQGPXXMSK LTVVASPLAP EAVGAYSQAI ICNGMVYCSG QIGLDRKTGD DATA SEQUENCE FAGKTIEEQS KQVMTNLKYV LEEAGSSMDK VVKTTCLLAD IKDFGVFNGI DATA SEQUENCE YAEAFGNHKP ARACFAAAAL PKGALVEVEC IATL 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 -6 Q HA 0.000 nan 4.340 nan 0.000 0.214 -6 Q C 0.000 176.002 176.000 0.003 0.000 1.003 -6 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 -6 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 -5 T N -0.577 113.979 114.554 0.004 0.000 2.932 -5 T HA 0.373 4.726 4.350 0.006 0.000 0.312 -5 T C 0.355 175.056 174.700 0.002 0.000 1.071 -5 T CA 0.636 62.738 62.100 0.004 0.000 1.128 -5 T CB 1.076 69.946 68.868 0.004 0.000 0.984 -5 T HN 0.682 nan 8.240 nan 0.000 0.549 -4 Q N 0.758 120.560 119.800 0.002 0.000 2.656 -4 Q HA 0.597 4.941 4.340 0.006 0.000 0.389 -4 Q C 0.673 176.673 176.000 0.001 0.000 0.883 -4 Q CA -0.284 55.520 55.803 0.001 0.000 1.056 -4 Q CB -0.116 28.622 28.738 0.000 0.000 1.391 -4 Q HN 2.267 nan 8.270 nan 0.000 0.399 -3 G N 0.951 109.752 108.800 0.001 0.000 2.699 -3 G HA2 0.071 4.034 3.960 0.006 0.000 0.686 -3 G HA3 0.071 4.034 3.960 0.006 0.000 0.686 -3 G C -1.869 173.032 174.900 0.002 0.000 1.301 -3 G CA -0.438 44.662 45.100 0.001 0.000 0.816 -3 G HN 0.722 nan 8.290 nan 0.000 0.595 2 S N 0.054 115.762 115.700 0.012 0.000 2.697 2 S HA 0.769 5.243 4.470 0.006 0.000 0.289 2 S C 0.727 175.336 174.600 0.016 0.000 1.149 2 S CA -0.028 58.179 58.200 0.012 0.000 0.850 2 S CB 1.962 65.167 63.200 0.009 0.000 1.151 2 S HN 1.322 nan 8.310 nan 0.000 0.491 3 K N -0.307 120.102 120.400 0.015 0.000 2.097 3 K HA 0.118 4.442 4.320 0.006 0.000 0.206 3 K C -0.033 176.582 176.600 0.025 0.000 1.049 3 K CA 1.052 57.351 56.287 0.019 0.000 0.933 3 K CB -0.289 32.219 32.500 0.013 0.000 0.717 3 K HN 0.638 nan 8.250 nan 0.000 0.442 4 L N 1.421 122.656 121.223 0.020 0.000 2.307 4 L HA 0.302 4.646 4.340 0.006 0.000 0.284 4 L C -0.685 176.202 176.870 0.028 0.000 1.023 4 L CA -0.755 54.101 54.840 0.026 0.000 0.810 4 L CB 2.004 44.071 42.059 0.013 0.000 1.231 4 L HN -0.031 nan 8.230 nan 0.000 0.423 5 T N 2.064 116.642 114.554 0.040 0.000 2.792 5 T HA 0.387 4.740 4.350 0.006 0.000 0.280 5 T C -0.067 174.656 174.700 0.039 0.000 0.990 5 T CA -0.409 61.712 62.100 0.034 0.000 0.960 5 T CB 2.169 71.059 68.868 0.037 0.000 0.939 5 T HN 0.163 nan 8.240 nan 0.000 0.439 6 V N 4.038 123.967 119.914 0.026 0.000 2.530 6 V HA 0.250 4.373 4.120 0.006 0.000 0.282 6 V C 0.235 176.343 176.094 0.024 0.000 1.048 6 V CA -0.479 61.835 62.300 0.023 0.000 0.997 6 V CB 1.277 33.103 31.823 0.004 0.000 0.987 6 V HN 0.664 nan 8.190 nan 0.000 0.477 7 V N 4.469 124.404 119.914 0.035 0.000 2.407 7 V HA 0.726 4.849 4.120 0.006 0.000 0.278 7 V C 0.387 176.494 176.094 0.022 0.000 1.037 7 V CA -0.228 62.092 62.300 0.034 0.000 0.900 7 V CB 1.379 33.234 31.823 0.053 0.000 0.983 7 V HN 0.995 nan 8.190 nan 0.000 0.459 8 A N 3.608 126.433 122.820 0.009 0.000 2.702 8 A HA 0.606 4.930 4.320 0.006 0.000 0.305 8 A C -0.117 177.462 177.584 -0.008 0.000 1.213 8 A CA -0.346 51.688 52.037 -0.005 0.000 0.745 8 A CB 1.174 20.161 19.000 -0.022 0.000 1.161 8 A HN 0.705 nan 8.150 nan 0.000 0.445 9 S N 3.298 119.000 115.700 0.002 0.000 2.523 9 S HA 0.489 4.962 4.470 0.006 0.000 0.275 9 S C -1.273 173.296 174.600 -0.051 0.000 1.281 9 S CA -1.221 56.969 58.200 -0.017 0.000 1.050 9 S CB 0.700 63.910 63.200 0.017 0.000 0.937 9 S HN 0.506 nan 8.310 nan 0.000 0.492 10 P HA 0.092 nan 4.420 nan 0.000 0.245 10 P C 0.790 178.000 177.300 -0.150 0.000 1.212 10 P CA 0.418 63.462 63.100 -0.093 0.000 0.774 10 P CB 0.075 31.724 31.700 -0.085 0.000 0.999 11 L N -1.632 119.441 121.223 -0.250 0.000 2.408 11 L HA 0.269 4.613 4.340 0.006 0.000 0.215 11 L C 1.436 178.123 176.870 -0.305 0.000 1.081 11 L CA -0.038 54.505 54.840 -0.494 0.000 0.840 11 L CB -0.362 41.018 42.059 -1.131 0.000 1.002 11 L HN -0.136 nan 8.230 nan 0.000 0.468 12 A N 0.153 122.944 122.820 -0.048 0.000 2.271 12 A HA 0.540 4.864 4.320 0.006 0.000 0.288 12 A C -2.353 175.275 177.584 0.074 0.000 1.094 12 A CA -1.392 50.745 52.037 0.168 0.000 0.828 12 A CB -0.191 18.929 19.000 0.199 0.000 1.091 12 A HN -0.118 nan 8.150 nan 0.000 0.493 13 P HA 0.039 nan 4.420 nan 0.000 0.266 13 P C -0.323 177.002 177.300 0.042 0.000 1.195 13 P CA 0.155 63.283 63.100 0.046 0.000 0.768 13 P CB 0.356 32.082 31.700 0.044 0.000 0.838 14 E N 2.233 122.440 120.200 0.012 0.000 2.376 14 E HA 0.217 4.571 4.350 0.006 0.000 0.266 14 E C -0.301 176.284 176.600 -0.025 0.000 1.009 14 E CA -0.518 55.873 56.400 -0.016 0.000 0.902 14 E CB 0.349 30.032 29.700 -0.029 0.000 0.972 14 E HN 0.402 nan 8.360 nan 0.000 0.439 15 A N 5.148 127.897 122.820 -0.119 0.000 2.671 15 A HA 0.251 4.575 4.320 0.006 0.000 0.306 15 A C -0.494 176.861 177.584 -0.382 0.000 1.473 15 A CA -0.467 51.330 52.037 -0.400 0.000 1.155 15 A CB 0.038 18.690 19.000 -0.581 0.000 1.123 15 A HN 0.355 nan 8.150 nan 0.000 0.545 16 V N 2.845 122.636 119.914 -0.205 0.000 2.370 16 V HA 0.759 4.882 4.120 0.006 0.000 0.279 16 V C 0.846 176.904 176.094 -0.060 0.000 1.029 16 V CA 0.911 63.148 62.300 -0.106 0.000 0.870 16 V CB 0.281 32.093 31.823 -0.019 0.000 0.984 16 V HN 1.587 nan 8.190 nan 0.000 0.451 17 G N 4.463 113.214 108.800 -0.082 0.000 2.298 17 G HA2 0.273 4.237 3.960 0.006 0.000 0.309 17 G HA3 0.273 4.237 3.960 0.006 0.000 0.309 17 G C 0.127 175.027 174.900 0.001 0.000 1.279 17 G CA -0.099 45.021 45.100 0.033 0.000 1.042 17 G HN 1.262 nan 8.290 nan 0.000 0.480 18 A N 0.034 122.949 122.820 0.157 0.000 2.503 18 A HA 0.675 4.999 4.320 0.006 0.000 0.263 18 A C 0.197 177.895 177.584 0.191 0.000 1.360 18 A CA 1.278 53.389 52.037 0.124 0.000 0.969 18 A CB -1.260 17.810 19.000 0.116 0.000 1.000 18 A HN 2.018 nan 8.150 nan 0.000 0.530 19 Y N -4.546 115.762 120.300 0.014 0.000 2.670 19 Y HA 0.763 5.316 4.550 0.005 0.000 0.334 19 Y C -0.437 175.476 175.900 0.021 0.000 1.185 19 Y CA -1.199 56.913 58.100 0.019 0.000 1.053 19 Y CB 0.551 39.025 38.460 0.025 0.000 1.298 19 Y HN -0.131 nan 8.280 nan 0.000 0.459 20 S N 0.748 116.449 115.700 0.002 0.000 2.607 20 S HA 0.253 4.727 4.470 0.006 0.000 0.303 20 S C 0.359 175.030 174.600 0.118 0.000 1.086 20 S CA -0.890 57.278 58.200 -0.054 0.000 0.995 20 S CB 1.895 65.100 63.200 0.008 0.000 1.084 20 S HN 0.854 nan 8.310 nan 0.000 0.507 21 Q N 0.464 120.305 119.800 0.069 0.000 2.096 21 Q HA 0.027 4.370 4.340 0.006 0.000 0.204 21 Q C 0.462 176.552 176.000 0.149 0.000 0.982 21 Q CA 1.282 57.172 55.803 0.145 0.000 0.850 21 Q CB 0.006 28.800 28.738 0.095 0.000 0.901 21 Q HN 0.731 nan 8.270 nan 0.000 0.422 22 A N -0.428 122.463 122.820 0.118 0.000 2.612 22 A HA 0.594 4.918 4.320 0.006 0.000 0.293 22 A C -1.569 176.088 177.584 0.120 0.000 1.075 22 A CA -0.727 51.389 52.037 0.132 0.000 0.680 22 A CB 1.491 20.561 19.000 0.116 0.000 1.279 22 A HN 0.075 nan 8.150 nan 0.000 0.411 23 I N 1.469 122.134 120.570 0.158 0.000 2.465 23 I HA 0.417 4.591 4.170 0.006 0.000 0.291 23 I C -0.571 175.666 176.117 0.201 0.000 1.014 23 I CA -0.388 60.996 61.300 0.141 0.000 1.093 23 I CB 1.513 39.574 38.000 0.102 0.000 1.267 23 I HN 0.553 nan 8.210 nan 0.000 0.431 24 I N 5.099 125.756 120.570 0.144 0.000 2.353 24 I HA 0.398 4.571 4.170 0.006 0.000 0.293 24 I C -0.164 176.047 176.117 0.156 0.000 0.992 24 I CA -0.347 61.046 61.300 0.154 0.000 1.268 24 I CB 1.677 39.731 38.000 0.089 0.000 1.387 24 I HN 0.486 nan 8.210 nan 0.000 0.478 25 C N 6.665 126.096 119.300 0.219 0.000 2.642 25 C HA 0.372 4.836 4.460 0.006 0.000 0.344 25 C C -0.128 174.964 174.990 0.170 0.000 1.110 25 C CA -0.639 58.477 59.018 0.164 0.000 1.298 25 C CB 0.287 28.099 27.740 0.120 0.000 1.827 25 C HN 0.932 nan 8.230 nan 0.000 0.467 26 N N 3.468 122.229 118.700 0.101 0.000 2.707 26 N HA -0.186 4.557 4.740 0.006 0.000 0.253 26 N C 0.967 176.523 175.510 0.077 0.000 0.998 26 N CA 2.229 55.328 53.050 0.081 0.000 0.751 26 N CB -1.239 37.297 38.487 0.082 0.000 0.920 26 N HN 1.977 nan 8.380 nan 0.000 0.539 27 G N -2.568 106.272 108.800 0.066 0.000 2.179 27 G HA2 -0.314 3.649 3.960 0.006 0.000 0.260 27 G HA3 -0.314 3.649 3.960 0.006 0.000 0.260 27 G C -0.029 174.886 174.900 0.026 0.000 0.977 27 G CA 0.698 45.822 45.100 0.041 0.000 0.641 27 G HN 0.336 nan 8.290 nan 0.000 0.533 28 M N 0.275 119.901 119.600 0.042 0.000 2.528 28 M HA 0.646 5.130 4.480 0.006 0.000 0.321 28 M C -0.096 176.154 176.300 -0.084 0.000 1.153 28 M CA -1.078 54.180 55.300 -0.070 0.000 0.951 28 M CB 1.912 34.421 32.600 -0.152 0.000 1.705 28 M HN -0.023 nan 8.290 nan 0.000 0.451 29 V N 3.188 122.986 119.914 -0.192 0.000 2.384 29 V HA 0.370 4.493 4.120 0.006 0.000 0.287 29 V C -1.262 174.704 176.094 -0.213 0.000 1.020 29 V CA -0.618 61.633 62.300 -0.081 0.000 0.850 29 V CB 0.980 32.792 31.823 -0.019 0.000 0.987 29 V HN 0.649 nan 8.190 nan 0.000 0.436 30 Y N 2.971 123.306 120.300 0.059 0.000 2.369 30 Y HA 0.458 5.011 4.550 0.004 0.000 0.337 30 Y C 0.413 176.358 175.900 0.075 0.000 0.961 30 Y CA -0.431 57.709 58.100 0.066 0.000 1.186 30 Y CB 1.351 39.845 38.460 0.058 0.000 1.139 30 Y HN 0.554 nan 8.280 nan 0.000 0.494 31 C N 2.332 121.736 119.300 0.173 0.000 2.319 31 C HA 0.470 4.933 4.460 0.006 0.000 0.335 31 C C 0.595 175.676 174.990 0.152 0.000 1.274 31 C CA -0.822 58.284 59.018 0.148 0.000 1.806 31 C CB 0.466 28.276 27.740 0.117 0.000 2.329 31 C HN 0.856 nan 8.230 nan 0.000 0.524 32 S N 1.507 117.298 115.700 0.153 0.000 2.569 32 S HA 0.297 4.771 4.470 0.006 0.000 0.274 32 S C 0.755 175.413 174.600 0.097 0.000 1.353 32 S CA -0.196 58.081 58.200 0.128 0.000 1.023 32 S CB 0.400 63.702 63.200 0.169 0.000 0.876 32 S HN 1.032 nan 8.310 nan 0.000 0.540 33 G N 2.180 111.013 108.800 0.055 0.000 2.389 33 G HA2 0.184 4.147 3.960 0.006 0.000 0.287 33 G HA3 0.184 4.147 3.960 0.006 0.000 0.287 33 G C -0.132 174.793 174.900 0.041 0.000 1.126 33 G CA -0.421 44.706 45.100 0.046 0.000 1.073 33 G HN 0.485 nan 8.290 nan 0.000 0.429 34 Q N 0.816 120.659 119.800 0.072 0.000 2.332 34 Q HA 0.297 4.641 4.340 0.006 0.000 0.263 34 Q C 0.786 176.830 176.000 0.073 0.000 0.979 34 Q CA 0.068 55.917 55.803 0.077 0.000 0.885 34 Q CB 1.820 30.611 28.738 0.089 0.000 1.218 34 Q HN 0.727 nan 8.270 nan 0.000 0.405 35 I N -2.686 117.928 120.570 0.072 0.000 3.100 35 I HA 0.641 4.814 4.170 0.006 0.000 0.312 35 I C 0.876 177.069 176.117 0.127 0.000 1.063 35 I CA -1.239 60.133 61.300 0.120 0.000 1.031 35 I CB 1.409 39.502 38.000 0.155 0.000 1.243 35 I HN 0.495 nan 8.210 nan 0.000 0.483 36 G N 2.919 111.869 108.800 0.249 0.000 3.530 36 G HA2 0.369 4.332 3.960 0.006 0.000 0.269 36 G HA3 0.369 4.332 3.960 0.006 0.000 0.269 36 G C 0.094 175.081 174.900 0.146 0.000 1.314 36 G CA -0.338 44.902 45.100 0.234 0.000 1.441 36 G HN 0.379 nan 8.290 nan 0.000 0.595 37 L N 0.353 121.536 121.223 -0.068 0.000 2.371 37 L HA 0.265 4.609 4.340 0.006 0.000 0.272 37 L C -0.155 176.696 176.870 -0.031 0.000 1.124 37 L CA -0.737 53.988 54.840 -0.191 0.000 0.816 37 L CB 1.288 43.188 42.059 -0.266 0.000 1.129 37 L HN 0.044 nan 8.230 nan 0.000 0.448 38 D N 1.963 122.352 120.400 -0.018 0.000 2.317 38 D HA 0.094 4.738 4.640 0.006 0.000 0.234 38 D C 0.911 177.217 176.300 0.011 0.000 1.112 38 D CA -0.489 53.530 54.000 0.031 0.000 0.840 38 D CB 1.277 42.103 40.800 0.042 0.000 1.078 38 D HN 0.316 nan 8.370 nan 0.000 0.486 39 R N 3.915 124.432 120.500 0.029 0.000 2.154 39 R HA -0.158 4.186 4.340 0.006 0.000 0.248 39 R C 1.442 177.736 176.300 -0.009 0.000 1.155 39 R CA 1.756 57.856 56.100 0.001 0.000 0.979 39 R CB -0.022 30.273 30.300 -0.009 0.000 0.869 39 R HN 0.409 nan 8.270 nan 0.000 0.452 40 K N -1.256 119.144 120.400 -0.000 0.000 2.097 40 K HA -0.080 4.243 4.320 0.006 0.000 0.206 40 K C 1.720 178.318 176.600 -0.003 0.000 1.049 40 K CA 1.871 58.155 56.287 -0.004 0.000 0.933 40 K CB 0.036 32.539 32.500 0.005 0.000 0.717 40 K HN 0.516 nan 8.250 nan 0.000 0.442 41 T N -4.257 110.297 114.554 -0.001 0.000 2.990 41 T HA 0.187 4.541 4.350 0.006 0.000 0.249 41 T C 1.417 176.110 174.700 -0.013 0.000 1.039 41 T CA 0.459 62.558 62.100 -0.001 0.000 1.036 41 T CB 0.682 69.556 68.868 0.010 0.000 0.994 41 T HN 0.287 nan 8.240 nan 0.000 0.489 42 G N 1.412 110.196 108.800 -0.027 0.000 2.155 42 G HA2 -0.187 3.777 3.960 0.006 0.000 0.257 42 G HA3 -0.187 3.777 3.960 0.006 0.000 0.257 42 G C -0.407 174.439 174.900 -0.090 0.000 0.983 42 G CA 0.334 45.404 45.100 -0.051 0.000 0.676 42 G HN 0.609 nan 8.290 nan 0.000 0.528 43 D N -0.991 119.364 120.400 -0.075 0.000 2.414 43 D HA 0.626 5.270 4.640 0.006 0.000 0.241 43 D C 0.529 176.763 176.300 -0.109 0.000 1.008 43 D CA -0.781 53.173 54.000 -0.077 0.000 1.001 43 D CB 0.569 41.385 40.800 0.027 0.000 1.277 43 D HN -0.054 nan 8.370 nan 0.000 0.538 44 F N 0.814 120.780 119.950 0.027 0.000 2.595 44 F HA 0.148 4.679 4.527 0.006 0.000 0.359 44 F C 1.747 177.563 175.800 0.028 0.000 1.147 44 F CA -0.113 57.903 58.000 0.027 0.000 1.341 44 F CB 0.443 39.457 39.000 0.022 0.000 1.104 44 F HN 0.422 nan 8.300 nan 0.000 0.603 45 A N 2.374 125.335 122.820 0.236 0.000 2.067 45 A HA 0.352 4.676 4.320 0.006 0.000 0.219 45 A C 1.174 178.834 177.584 0.125 0.000 1.158 45 A CA 1.515 53.636 52.037 0.140 0.000 0.661 45 A CB -0.828 18.241 19.000 0.114 0.000 0.801 45 A HN 0.995 nan 8.150 nan 0.000 0.452 46 G N -4.104 104.785 108.800 0.149 0.000 2.430 46 G HA2 0.483 4.446 3.960 0.006 0.000 0.300 46 G HA3 0.483 4.446 3.960 0.006 0.000 0.300 46 G C 0.090 175.018 174.900 0.047 0.000 1.330 46 G CA 0.367 45.520 45.100 0.089 0.000 0.813 46 G HN 0.544 nan 8.290 nan 0.000 0.487 47 K N -1.030 119.373 120.400 0.005 0.000 2.404 47 K HA 0.551 4.875 4.320 0.006 0.000 0.194 47 K C 1.190 177.755 176.600 -0.058 0.000 1.023 47 K CA 1.493 57.748 56.287 -0.053 0.000 1.094 47 K CB -0.253 32.225 32.500 -0.037 0.000 0.841 47 K HN 1.483 nan 8.250 nan 0.000 0.523 48 T N -2.977 111.564 114.554 -0.022 0.000 2.929 48 T HA 0.453 4.807 4.350 0.006 0.000 0.284 48 T C 1.064 175.765 174.700 0.001 0.000 1.014 48 T CA -0.396 61.698 62.100 -0.011 0.000 1.051 48 T CB 1.449 70.321 68.868 0.007 0.000 1.028 48 T HN 0.054 nan 8.240 nan 0.000 0.485 49 I N 0.998 121.574 120.570 0.010 0.000 2.264 49 I HA -0.077 4.097 4.170 0.006 0.000 0.248 49 I C 2.382 178.544 176.117 0.075 0.000 1.111 49 I CA 1.722 63.048 61.300 0.043 0.000 1.382 49 I CB -0.551 37.485 38.000 0.059 0.000 1.060 49 I HN 1.006 nan 8.210 nan 0.000 0.418 50 E N 0.509 120.742 120.200 0.055 0.000 2.038 50 E HA -0.290 4.064 4.350 0.006 0.000 0.195 50 E C 2.073 178.706 176.600 0.054 0.000 1.000 50 E CA 1.971 58.402 56.400 0.052 0.000 0.803 50 E CB -0.275 29.444 29.700 0.031 0.000 0.750 50 E HN 0.646 nan 8.360 nan 0.000 0.448 51 E N 0.072 120.301 120.200 0.048 0.000 2.072 51 E HA -0.206 4.148 4.350 0.006 0.000 0.191 51 E C 2.365 179.014 176.600 0.082 0.000 0.985 51 E CA 1.221 57.655 56.400 0.056 0.000 0.801 51 E CB -0.058 29.674 29.700 0.053 0.000 0.750 51 E HN 0.389 nan 8.360 nan 0.000 0.452 52 Q N 0.248 120.104 119.800 0.093 0.000 2.119 52 Q HA -0.103 4.241 4.340 0.006 0.000 0.201 52 Q C 2.355 178.441 176.000 0.143 0.000 0.972 52 Q CA 1.226 57.109 55.803 0.134 0.000 0.847 52 Q CB 0.031 28.834 28.738 0.108 0.000 0.903 52 Q HN 0.111 nan 8.270 nan 0.000 0.433 53 S N 0.961 116.753 115.700 0.153 0.000 2.368 53 S HA -0.124 4.349 4.470 0.006 0.000 0.224 53 S C 1.736 176.413 174.600 0.127 0.000 1.029 53 S CA 1.139 59.472 58.200 0.222 0.000 0.988 53 S CB -0.056 63.324 63.200 0.301 0.000 0.838 53 S HN 0.280 nan 8.310 nan 0.000 0.462 54 K N 0.846 121.286 120.400 0.067 0.000 2.057 54 K HA -0.145 4.179 4.320 0.006 0.000 0.207 54 K C 2.416 179.015 176.600 -0.002 0.000 1.049 54 K CA 1.318 57.611 56.287 0.009 0.000 0.931 54 K CB -0.163 32.336 32.500 -0.001 0.000 0.714 54 K HN 0.147 nan 8.250 nan 0.000 0.440 55 Q N 0.964 120.786 119.800 0.037 0.000 2.079 55 Q HA -0.100 4.244 4.340 0.006 0.000 0.200 55 Q C 1.916 177.928 176.000 0.020 0.000 0.974 55 Q CA 1.314 57.136 55.803 0.031 0.000 0.840 55 Q CB -0.148 28.637 28.738 0.078 0.000 0.898 55 Q HN 0.070 nan 8.270 nan 0.000 0.430 56 V N 0.243 120.201 119.914 0.072 0.000 2.282 56 V HA -0.316 3.808 4.120 0.006 0.000 0.249 56 V C 2.220 178.327 176.094 0.022 0.000 1.057 56 V CA 1.949 64.299 62.300 0.084 0.000 1.032 56 V CB -0.561 31.360 31.823 0.164 0.000 0.645 56 V HN 0.452 nan 8.190 nan 0.000 0.447 57 M N -0.727 118.867 119.600 -0.010 0.000 2.200 57 M HA -0.095 4.389 4.480 0.006 0.000 0.265 57 M C 2.254 178.414 176.300 -0.233 0.000 1.066 57 M CA 1.696 56.922 55.300 -0.123 0.000 1.127 57 M CB -1.810 30.685 32.600 -0.176 0.000 1.379 57 M HN 0.374 nan 8.290 nan 0.000 0.420 58 T N 1.342 115.747 114.554 -0.249 0.000 2.708 58 T HA -0.104 4.249 4.350 0.006 0.000 0.266 58 T C 1.718 176.032 174.700 -0.644 0.000 1.037 58 T CA 1.408 63.236 62.100 -0.453 0.000 1.146 58 T CB -0.241 68.403 68.868 -0.373 0.000 0.865 58 T HN 0.300 nan 8.240 nan 0.000 0.435 59 N N 1.206 119.716 118.700 -0.316 0.000 2.120 59 N HA 0.031 4.774 4.740 0.006 0.000 0.188 59 N C 1.867 177.343 175.510 -0.058 0.000 1.024 59 N CA 0.781 53.765 53.050 -0.110 0.000 0.852 59 N CB -0.597 37.918 38.487 0.047 0.000 1.003 59 N HN 0.324 nan 8.380 nan 0.000 0.424 60 L N 1.046 122.225 121.223 -0.073 0.000 2.046 60 L HA -0.170 4.174 4.340 0.006 0.000 0.208 60 L C 2.451 179.281 176.870 -0.067 0.000 1.077 60 L CA 1.235 56.058 54.840 -0.028 0.000 0.747 60 L CB -0.314 41.738 42.059 -0.013 0.000 0.896 60 L HN 0.184 nan 8.230 nan 0.000 0.432 61 K N -0.702 119.588 120.400 -0.184 0.000 2.032 61 K HA -0.243 4.081 4.320 0.006 0.000 0.209 61 K C 2.232 178.813 176.600 -0.033 0.000 1.048 61 K CA 1.747 57.933 56.287 -0.168 0.000 0.927 61 K CB -0.192 32.145 32.500 -0.271 0.000 0.712 61 K HN 0.092 nan 8.250 nan 0.000 0.441 62 Y N 0.554 120.837 120.300 -0.027 0.000 2.128 62 Y HA -0.219 4.335 4.550 0.006 0.000 0.284 62 Y C 2.357 178.255 175.900 -0.004 0.000 1.154 62 Y CA 0.862 58.953 58.100 -0.015 0.000 1.149 62 Y CB -0.962 37.493 38.460 -0.008 0.000 0.976 62 Y HN -0.129 nan 8.280 nan 0.000 0.505 63 V N 0.017 120.040 119.914 0.182 0.000 2.295 63 V HA -0.293 3.830 4.120 0.006 0.000 0.246 63 V C 2.436 178.578 176.094 0.080 0.000 1.049 63 V CA 1.714 64.084 62.300 0.116 0.000 1.024 63 V CB -0.976 30.912 31.823 0.107 0.000 0.648 63 V HN 0.335 nan 8.190 nan 0.000 0.447 64 L N -0.341 120.918 121.223 0.060 0.000 2.046 64 L HA -0.207 4.136 4.340 0.006 0.000 0.208 64 L C 2.591 179.482 176.870 0.035 0.000 1.077 64 L CA 1.802 56.666 54.840 0.040 0.000 0.747 64 L CB -0.638 41.435 42.059 0.023 0.000 0.896 64 L HN 0.377 nan 8.230 nan 0.000 0.432 65 E N -0.356 119.870 120.200 0.043 0.000 2.106 65 E HA -0.256 4.097 4.350 0.006 0.000 0.192 65 E C 2.026 178.648 176.600 0.037 0.000 0.984 65 E CA 1.004 57.426 56.400 0.037 0.000 0.806 65 E CB 0.011 29.740 29.700 0.048 0.000 0.750 65 E HN 0.359 nan 8.360 nan 0.000 0.458 66 E N 1.255 121.485 120.200 0.049 0.000 2.118 66 E HA -0.171 4.183 4.350 0.006 0.000 0.195 66 E C 1.739 178.355 176.600 0.028 0.000 0.992 66 E CA 1.427 57.847 56.400 0.034 0.000 0.804 66 E CB -0.150 29.572 29.700 0.037 0.000 0.741 66 E HN 0.220 nan 8.360 nan 0.000 0.458 67 A N -0.810 122.030 122.820 0.034 0.000 2.168 67 A HA 0.272 4.596 4.320 0.006 0.000 0.215 67 A C 1.862 179.460 177.584 0.023 0.000 1.152 67 A CA 1.139 53.196 52.037 0.032 0.000 0.716 67 A CB -0.573 18.451 19.000 0.039 0.000 0.794 67 A HN 0.597 nan 8.150 nan 0.000 0.465 68 G N -1.595 107.216 108.800 0.018 0.000 2.159 68 G HA2 -0.180 3.784 3.960 0.006 0.000 0.227 68 G HA3 -0.180 3.784 3.960 0.006 0.000 0.227 68 G C 0.454 175.357 174.900 0.005 0.000 0.986 68 G CA 0.736 45.843 45.100 0.011 0.000 0.651 68 G HN 0.981 nan 8.290 nan 0.000 0.523 69 S N -0.885 114.819 115.700 0.007 0.000 2.667 69 S HA 0.938 5.411 4.470 0.006 0.000 0.292 69 S C 0.418 175.014 174.600 -0.007 0.000 1.108 69 S CA 1.105 59.304 58.200 -0.002 0.000 0.992 69 S CB 1.622 64.823 63.200 0.002 0.000 1.269 69 S HN 2.009 nan 8.310 nan 0.000 0.528 70 S N -0.476 115.215 115.700 -0.015 0.000 2.615 70 S HA 0.331 4.805 4.470 0.006 0.000 0.268 70 S C 0.517 175.103 174.600 -0.023 0.000 1.146 70 S CA -0.743 57.440 58.200 -0.029 0.000 0.818 70 S CB 0.372 63.545 63.200 -0.045 0.000 1.111 70 S HN 0.500 nan 8.310 nan 0.000 0.465 71 M N 1.145 120.718 119.600 -0.045 0.000 2.159 71 M HA -0.053 4.431 4.480 0.006 0.000 0.263 71 M C 0.827 177.173 176.300 0.077 0.000 1.063 71 M CA 1.608 56.914 55.300 0.010 0.000 1.110 71 M CB -1.599 30.877 32.600 -0.207 0.000 1.374 71 M HN 0.730 nan 8.290 nan 0.000 0.411 72 D N 0.396 120.718 120.400 -0.130 0.000 2.310 72 D HA -0.068 4.576 4.640 0.006 0.000 0.212 72 D C 1.384 177.280 176.300 -0.672 0.000 0.965 72 D CA 0.916 54.630 54.000 -0.477 0.000 0.879 72 D CB -0.033 40.618 40.800 -0.248 0.000 0.921 72 D HN 0.365 nan 8.370 nan 0.000 0.510 73 K N -0.050 120.192 120.400 -0.263 0.000 2.387 73 K HA 0.144 4.467 4.320 0.006 0.000 0.198 73 K C -0.057 176.538 176.600 -0.008 0.000 1.022 73 K CA -0.138 56.070 56.287 -0.132 0.000 1.128 73 K CB 1.295 33.756 32.500 -0.066 0.000 0.853 73 K HN -0.089 nan 8.250 nan 0.000 0.523 74 V N 2.216 122.184 119.914 0.090 0.000 2.572 74 V HA -0.050 4.073 4.120 0.006 0.000 0.291 74 V C 1.415 177.632 176.094 0.204 0.000 1.039 74 V CA 0.046 62.460 62.300 0.190 0.000 1.055 74 V CB 1.246 33.263 31.823 0.322 0.000 0.969 74 V HN 0.117 nan 8.190 nan 0.000 0.482 75 V N 1.824 121.790 119.914 0.086 0.000 2.795 75 V HA 0.401 4.525 4.120 0.006 0.000 0.243 75 V C 0.490 176.590 176.094 0.010 0.000 1.069 75 V CA 0.720 63.050 62.300 0.049 0.000 1.089 75 V CB 0.031 31.865 31.823 0.018 0.000 0.756 75 V HN 0.711 nan 8.190 nan 0.000 0.471 76 K N 1.534 121.947 120.400 0.022 0.000 2.550 76 K HA 0.588 4.912 4.320 0.006 0.000 0.252 76 K C -0.641 176.005 176.600 0.076 0.000 0.943 76 K CA 0.417 56.722 56.287 0.030 0.000 0.806 76 K CB 1.917 34.438 32.500 0.034 0.000 1.289 76 K HN 0.567 nan 8.250 nan 0.000 0.435 77 T N -0.584 114.034 114.554 0.106 0.000 2.930 77 T HA 0.744 5.098 4.350 0.006 0.000 0.290 77 T C -0.664 174.125 174.700 0.149 0.000 1.052 77 T CA -0.699 61.509 62.100 0.180 0.000 1.017 77 T CB 1.668 70.739 68.868 0.339 0.000 1.137 77 T HN 0.399 nan 8.240 nan 0.000 0.511 78 T N 0.947 115.592 114.554 0.151 0.000 2.848 78 T HA 0.559 4.913 4.350 0.006 0.000 0.285 78 T C -0.865 173.868 174.700 0.056 0.000 0.995 78 T CA -0.582 61.586 62.100 0.113 0.000 0.970 78 T CB 0.637 69.588 68.868 0.139 0.000 0.976 78 T HN 0.914 nan 8.240 nan 0.000 0.441 79 C N 4.353 123.625 119.300 -0.047 0.000 2.322 79 C HA 0.667 5.130 4.460 0.006 0.000 0.324 79 C C -0.501 174.191 174.990 -0.498 0.000 1.249 79 C CA -1.017 57.883 59.018 -0.196 0.000 1.453 79 C CB -0.734 26.952 27.740 -0.090 0.000 2.145 79 C HN 0.721 nan 8.230 nan 0.000 0.466 80 L N 4.737 125.617 121.223 -0.572 0.000 2.313 80 L HA 0.630 4.974 4.340 0.006 0.000 0.283 80 L C -0.221 176.307 176.870 -0.571 0.000 1.013 80 L CA -0.084 54.282 54.840 -0.791 0.000 0.816 80 L CB 0.794 42.486 42.059 -0.611 0.000 1.236 80 L HN 0.408 nan 8.230 nan 0.000 0.419 81 L N 1.987 122.891 121.223 -0.531 0.000 2.334 81 L HA 0.544 4.888 4.340 0.006 0.000 0.273 81 L C 1.080 177.813 176.870 -0.228 0.000 1.013 81 L CA -0.352 54.282 54.840 -0.343 0.000 0.816 81 L CB 1.871 43.760 42.059 -0.284 0.000 1.278 81 L HN 0.762 nan 8.230 nan 0.000 0.431 82 A N 1.346 124.073 122.820 -0.156 0.000 2.067 82 A HA -0.015 4.309 4.320 0.006 0.000 0.217 82 A C 0.354 177.890 177.584 -0.079 0.000 1.156 82 A CA 0.883 52.858 52.037 -0.103 0.000 0.683 82 A CB -0.136 18.810 19.000 -0.091 0.000 0.808 82 A HN 0.718 nan 8.150 nan 0.000 0.455 83 D N -1.653 118.700 120.400 -0.079 0.000 2.763 83 D HA 0.274 4.918 4.640 0.006 0.000 0.235 83 D C 0.272 176.549 176.300 -0.038 0.000 1.334 83 D CA -0.626 53.346 54.000 -0.047 0.000 0.950 83 D CB 0.898 41.681 40.800 -0.029 0.000 1.433 83 D HN -0.084 nan 8.370 nan 0.000 0.580 84 I N 3.958 124.502 120.570 -0.043 0.000 2.423 84 I HA -0.162 4.012 4.170 0.006 0.000 0.254 84 I C 1.839 177.988 176.117 0.052 0.000 1.151 84 I CA 1.514 62.792 61.300 -0.037 0.000 1.421 84 I CB 0.056 38.025 38.000 -0.052 0.000 1.079 84 I HN 0.396 nan 8.210 nan 0.000 0.431 85 K N 0.010 120.434 120.400 0.041 0.000 2.360 85 K HA -0.136 4.187 4.320 0.006 0.000 0.201 85 K C 0.891 177.543 176.600 0.087 0.000 1.046 85 K CA 1.177 57.500 56.287 0.060 0.000 0.945 85 K CB -0.190 32.330 32.500 0.033 0.000 0.750 85 K HN 0.382 nan 8.250 nan 0.000 0.464 86 D N -0.225 120.232 120.400 0.094 0.000 2.339 86 D HA -0.035 4.609 4.640 0.006 0.000 0.217 86 D C 1.136 177.567 176.300 0.219 0.000 1.050 86 D CA 0.131 54.200 54.000 0.114 0.000 0.856 86 D CB 0.043 40.885 40.800 0.070 0.000 0.922 86 D HN 0.037 nan 8.370 nan 0.000 0.518 87 F N 2.052 122.028 119.950 0.044 0.000 2.171 87 F HA -0.018 4.512 4.527 0.006 0.000 0.300 87 F C 2.193 178.074 175.800 0.136 0.000 1.090 87 F CA 1.313 59.368 58.000 0.091 0.000 1.293 87 F CB -0.526 38.497 39.000 0.039 0.000 1.013 87 F HN -0.005 nan 8.300 nan 0.000 0.486 88 G N -0.202 108.627 108.800 0.047 0.000 2.421 88 G HA2 -0.202 3.762 3.960 0.006 0.000 0.216 88 G HA3 -0.202 3.762 3.960 0.006 0.000 0.216 88 G C 1.852 176.716 174.900 -0.060 0.000 1.171 88 G CA 1.191 46.239 45.100 -0.087 0.000 0.775 88 G HN 0.311 nan 8.290 nan 0.000 0.543 89 V N 0.482 120.411 119.914 0.025 0.000 2.343 89 V HA -0.122 4.001 4.120 0.006 0.000 0.247 89 V C 2.329 178.451 176.094 0.046 0.000 1.051 89 V CA 1.794 64.112 62.300 0.031 0.000 1.036 89 V CB -0.649 31.208 31.823 0.057 0.000 0.654 89 V HN 0.376 nan 8.190 nan 0.000 0.451 90 F N 1.986 121.927 119.950 -0.015 0.000 2.091 90 F HA -0.265 4.265 4.527 0.006 0.000 0.299 90 F C 2.304 178.089 175.800 -0.025 0.000 1.103 90 F CA 2.319 60.324 58.000 0.008 0.000 1.228 90 F CB -0.538 38.499 39.000 0.063 0.000 0.984 90 F HN 0.194 nan 8.300 nan 0.000 0.477 91 N N 0.628 119.122 118.700 -0.344 0.000 2.166 91 N HA -0.102 4.641 4.740 0.006 0.000 0.186 91 N C 2.111 177.460 175.510 -0.268 0.000 1.019 91 N CA 1.388 54.163 53.050 -0.458 0.000 0.856 91 N CB -0.972 37.209 38.487 -0.510 0.000 0.993 91 N HN 0.451 nan 8.380 nan 0.000 0.426 92 G N 0.705 109.392 108.800 -0.189 0.000 2.446 92 G HA2 -0.185 3.778 3.960 0.006 0.000 0.217 92 G HA3 -0.185 3.778 3.960 0.006 0.000 0.217 92 G C 1.714 176.546 174.900 -0.113 0.000 1.168 92 G CA 0.727 45.757 45.100 -0.116 0.000 0.771 92 G HN 0.361 nan 8.290 nan 0.000 0.551 93 I N -0.995 119.486 120.570 -0.148 0.000 2.286 93 I HA -0.090 4.083 4.170 0.006 0.000 0.245 93 I C 2.417 178.431 176.117 -0.171 0.000 1.104 93 I CA 0.945 62.163 61.300 -0.136 0.000 1.397 93 I CB -0.263 37.679 38.000 -0.096 0.000 1.072 93 I HN 0.241 nan 8.210 nan 0.000 0.417 94 Y N 1.712 121.730 120.300 -0.470 0.000 2.128 94 Y HA -0.346 4.207 4.550 0.005 0.000 0.284 94 Y C 2.544 178.382 175.900 -0.104 0.000 1.154 94 Y CA 1.776 59.650 58.100 -0.377 0.000 1.149 94 Y CB -0.286 37.742 38.460 -0.721 0.000 0.976 94 Y HN 0.130 nan 8.280 nan 0.000 0.505 95 A N -0.148 122.723 122.820 0.085 0.000 1.902 95 A HA -0.233 4.091 4.320 0.006 0.000 0.217 95 A C 2.110 179.688 177.584 -0.012 0.000 1.181 95 A CA 2.030 54.109 52.037 0.070 0.000 0.623 95 A CB -1.315 17.707 19.000 0.037 0.000 0.818 95 A HN 0.507 nan 8.150 nan 0.000 0.443 96 E N -0.219 119.947 120.200 -0.058 0.000 2.110 96 E HA -0.107 4.247 4.350 0.006 0.000 0.193 96 E C 2.246 178.773 176.600 -0.121 0.000 0.988 96 E CA 1.549 57.905 56.400 -0.074 0.000 0.804 96 E CB -0.697 28.959 29.700 -0.074 0.000 0.745 96 E HN 0.813 nan 8.360 nan 0.000 0.458 97 A N -0.950 121.746 122.820 -0.205 0.000 1.930 97 A HA 0.056 4.380 4.320 0.006 0.000 0.217 97 A C 1.907 179.238 177.584 -0.421 0.000 1.175 97 A CA 1.445 53.276 52.037 -0.344 0.000 0.627 97 A CB -0.637 18.073 19.000 -0.483 0.000 0.815 97 A HN 0.530 nan 8.150 nan 0.000 0.443 98 F N -0.552 119.256 119.950 -0.237 0.000 2.743 98 F HA 0.306 4.836 4.527 0.006 0.000 0.297 98 F C 2.014 177.773 175.800 -0.067 0.000 1.131 98 F CA 0.335 58.235 58.000 -0.166 0.000 1.426 98 F CB -0.323 38.526 39.000 -0.252 0.000 1.116 98 F HN 0.439 nan 8.300 nan 0.000 0.583 99 G N 1.083 109.924 108.800 0.069 0.000 2.629 99 G HA2 -0.427 3.536 3.960 0.006 0.000 0.313 99 G HA3 -0.427 3.536 3.960 0.006 0.000 0.313 99 G C 1.157 176.102 174.900 0.075 0.000 1.217 99 G CA 0.719 45.848 45.100 0.048 0.000 0.994 99 G HN 0.277 nan 8.290 nan 0.000 0.549 100 N N 1.202 119.950 118.700 0.079 0.000 2.467 100 N HA 0.047 4.790 4.740 0.006 0.000 0.184 100 N C 0.749 176.316 175.510 0.095 0.000 1.106 100 N CA 0.957 54.048 53.050 0.069 0.000 0.892 100 N CB -0.082 38.437 38.487 0.054 0.000 0.969 100 N HN 0.690 nan 8.380 nan 0.000 0.454 101 H N 1.374 120.471 119.070 0.046 0.000 2.610 101 H HA 0.257 4.816 4.556 0.005 0.000 0.336 101 H C -0.444 174.845 175.328 -0.065 0.000 1.087 101 H CA 0.173 56.232 56.048 0.019 0.000 1.405 101 H CB 0.494 30.306 29.762 0.085 0.000 1.460 101 H HN -0.221 nan 8.280 nan 0.000 0.538 102 K N 6.711 126.675 120.400 -0.726 0.000 2.646 102 K HA 0.263 4.587 4.320 0.006 0.000 0.210 102 K C -2.556 173.686 176.600 -0.596 0.000 1.020 102 K CA -1.732 54.249 56.287 -0.510 0.000 1.040 102 K CB 1.287 33.650 32.500 -0.228 0.000 1.253 102 K HN 0.559 nan 8.250 nan 0.000 0.532 103 P HA 0.021 nan 4.420 nan 0.000 0.271 103 P C -0.411 176.772 177.300 -0.195 0.000 1.244 103 P CA -0.398 62.459 63.100 -0.405 0.000 0.793 103 P CB 0.560 32.033 31.700 -0.379 0.000 0.984 104 A N 1.601 124.358 122.820 -0.106 0.000 2.466 104 A HA 0.381 4.705 4.320 0.006 0.000 0.238 104 A C 0.319 177.896 177.584 -0.012 0.000 1.074 104 A CA 0.396 52.407 52.037 -0.044 0.000 0.774 104 A CB -0.254 18.735 19.000 -0.017 0.000 1.015 104 A HN 0.597 nan 8.150 nan 0.000 0.498 105 R N -0.157 120.349 120.500 0.010 0.000 2.604 105 R HA 0.599 4.943 4.340 0.006 0.000 0.270 105 R C -1.371 174.958 176.300 0.049 0.000 1.052 105 R CA -0.061 56.060 56.100 0.035 0.000 0.902 105 R CB 1.942 32.246 30.300 0.007 0.000 1.233 105 R HN 1.183 nan 8.270 nan 0.000 0.455 106 A N 2.491 125.354 122.820 0.072 0.000 2.414 106 A HA 0.747 5.071 4.320 0.006 0.000 0.306 106 A C -1.289 176.355 177.584 0.099 0.000 1.054 106 A CA -0.589 51.502 52.037 0.089 0.000 0.724 106 A CB 1.316 20.377 19.000 0.102 0.000 1.267 106 A HN 0.742 nan 8.150 nan 0.000 0.418 107 C N 0.917 120.264 119.300 0.078 0.000 2.898 107 C HA 0.971 5.435 4.460 0.006 0.000 0.304 107 C C -0.860 174.115 174.990 -0.024 0.000 1.237 107 C CA -0.732 58.248 59.018 -0.064 0.000 1.529 107 C CB 0.658 28.318 27.740 -0.133 0.000 2.021 107 C HN 1.031 nan 8.230 nan 0.000 0.474 108 F N -0.823 118.955 119.950 -0.287 0.000 2.741 108 F HA 0.776 5.306 4.527 0.006 0.000 0.311 108 F C -0.590 175.049 175.800 -0.268 0.000 1.149 108 F CA -1.094 56.739 58.000 -0.278 0.000 0.930 108 F CB 0.581 39.480 39.000 -0.167 0.000 1.312 108 F HN 0.720 nan 8.300 nan 0.000 0.450 109 A N 1.673 124.447 122.820 -0.076 0.000 2.276 109 A HA 0.823 5.146 4.320 0.006 0.000 0.300 109 A C -0.005 177.636 177.584 0.096 0.000 1.235 109 A CA -0.076 51.893 52.037 -0.113 0.000 0.867 109 A CB -0.020 18.926 19.000 -0.089 0.000 1.137 109 A HN 1.540 nan 8.150 nan 0.000 0.527 110 A N 1.846 124.669 122.820 0.004 0.000 2.332 110 A HA 0.587 4.911 4.320 0.006 0.000 0.258 110 A C 1.497 179.111 177.584 0.050 0.000 1.087 110 A CA 0.180 52.298 52.037 0.135 0.000 0.802 110 A CB 0.060 19.106 19.000 0.076 0.000 1.042 110 A HN 1.900 nan 8.150 nan 0.000 0.489 111 A N 0.579 123.432 122.820 0.054 0.000 1.933 111 A HA 0.396 4.720 4.320 0.006 0.000 0.218 111 A C 1.161 178.746 177.584 0.002 0.000 1.175 111 A CA 2.130 54.177 52.037 0.018 0.000 0.628 111 A CB -0.480 18.528 19.000 0.014 0.000 0.814 111 A HN 2.409 nan 8.150 nan 0.000 0.444 112 A N -2.366 120.457 122.820 0.005 0.000 2.586 112 A HA 0.645 4.968 4.320 0.006 0.000 0.291 112 A C -1.178 176.402 177.584 -0.006 0.000 1.062 112 A CA -0.588 51.444 52.037 -0.009 0.000 0.666 112 A CB 0.420 19.417 19.000 -0.005 0.000 1.281 112 A HN 0.311 nan 8.150 nan 0.000 0.421 113 L N 0.503 121.717 121.223 -0.014 0.000 2.301 113 L HA 0.576 4.920 4.340 0.006 0.000 0.264 113 L C -2.338 174.544 176.870 0.021 0.000 1.016 113 L CA -2.318 52.519 54.840 -0.006 0.000 0.821 113 L CB 2.087 44.132 42.059 -0.022 0.000 1.346 113 L HN 0.456 nan 8.230 nan 0.000 0.429 114 P HA 0.077 nan 4.420 nan 0.000 0.266 114 P C -0.578 176.789 177.300 0.111 0.000 1.195 114 P CA 0.033 63.159 63.100 0.044 0.000 0.768 114 P CB 0.312 32.019 31.700 0.012 0.000 0.838 115 K N 1.794 122.262 120.400 0.113 0.000 3.274 115 K HA -0.207 4.116 4.320 0.006 0.000 0.300 115 K C 0.971 177.700 176.600 0.216 0.000 1.230 115 K CA 0.673 57.076 56.287 0.195 0.000 0.884 115 K CB -2.232 30.417 32.500 0.248 0.000 1.242 115 K HN 0.962 nan 8.250 nan 0.000 0.467 116 G N -0.467 108.383 108.800 0.083 0.000 2.179 116 G HA2 -0.288 3.675 3.960 0.006 0.000 0.257 116 G HA3 -0.288 3.675 3.960 0.006 0.000 0.257 116 G C 0.303 175.113 174.900 -0.149 0.000 1.010 116 G CA 0.569 45.654 45.100 -0.026 0.000 0.736 116 G HN 0.924 nan 8.290 nan 0.000 0.513 117 A N -0.840 121.960 122.820 -0.033 0.000 2.520 117 A HA 0.579 4.902 4.320 0.006 0.000 0.235 117 A C 1.498 178.991 177.584 -0.151 0.000 1.065 117 A CA 0.747 52.716 52.037 -0.113 0.000 0.764 117 A CB 0.252 19.372 19.000 0.200 0.000 1.002 117 A HN 0.827 nan 8.150 nan 0.000 0.502 118 L N 1.366 122.480 121.223 -0.180 0.000 2.477 118 L HA 0.217 4.561 4.340 0.006 0.000 0.220 118 L C 0.324 177.129 176.870 -0.109 0.000 1.106 118 L CA 0.428 55.189 54.840 -0.132 0.000 0.851 118 L CB 0.167 42.153 42.059 -0.121 0.000 0.994 118 L HN 0.533 nan 8.230 nan 0.000 0.462 119 V N -0.468 119.399 119.914 -0.079 0.000 3.000 119 V HA 0.432 4.555 4.120 0.006 0.000 0.300 119 V C -1.897 174.160 176.094 -0.063 0.000 1.251 119 V CA -0.454 61.768 62.300 -0.130 0.000 0.972 119 V CB 2.592 34.351 31.823 -0.108 0.000 1.065 119 V HN 0.181 nan 8.190 nan 0.000 0.431 120 E N 3.886 124.009 120.200 -0.129 0.000 2.308 120 E HA 0.748 5.101 4.350 0.006 0.000 0.275 120 E C -2.212 174.355 176.600 -0.055 0.000 0.890 120 E CA -0.578 55.790 56.400 -0.053 0.000 0.754 120 E CB 2.491 32.155 29.700 -0.060 0.000 1.207 120 E HN 0.610 nan 8.360 nan 0.000 0.426 121 V N 4.296 124.239 119.914 0.048 0.000 2.577 121 V HA 0.328 4.451 4.120 0.006 0.000 0.303 121 V C -0.454 175.717 176.094 0.129 0.000 1.042 121 V CA -0.699 61.672 62.300 0.118 0.000 0.872 121 V CB 1.606 33.594 31.823 0.275 0.000 0.998 121 V HN 0.768 nan 8.190 nan 0.000 0.423 122 E N 3.736 124.013 120.200 0.127 0.000 2.316 122 E HA 0.899 5.253 4.350 0.006 0.000 0.258 122 E C -0.742 175.954 176.600 0.160 0.000 0.952 122 E CA -0.778 55.702 56.400 0.132 0.000 0.818 122 E CB 2.461 32.228 29.700 0.112 0.000 1.260 122 E HN 0.817 nan 8.360 nan 0.000 0.416 123 C N -0.419 118.968 119.300 0.145 0.000 3.312 123 C HA 0.758 5.221 4.460 0.006 0.000 0.332 123 C C -1.086 173.951 174.990 0.078 0.000 1.340 123 C CA -0.962 58.137 59.018 0.135 0.000 1.265 123 C CB 0.209 28.056 27.740 0.178 0.000 1.563 123 C HN 0.994 nan 8.230 nan 0.000 0.471 124 I N 2.011 122.597 120.570 0.027 0.000 2.474 124 I HA 0.798 4.972 4.170 0.006 0.000 0.294 124 I C -0.008 176.063 176.117 -0.076 0.000 1.005 124 I CA -0.094 61.141 61.300 -0.109 0.000 1.113 124 I CB 1.702 39.595 38.000 -0.178 0.000 1.289 124 I HN 1.329 nan 8.210 nan 0.000 0.436 125 A N 4.473 127.219 122.820 -0.123 0.000 2.530 125 A HA 0.784 5.108 4.320 0.006 0.000 0.288 125 A C -0.802 176.726 177.584 -0.092 0.000 1.172 125 A CA -0.563 51.441 52.037 -0.055 0.000 0.733 125 A CB 1.918 20.916 19.000 -0.002 0.000 1.320 125 A HN 0.602 nan 8.150 nan 0.000 0.419 126 T N -0.185 114.341 114.554 -0.047 0.000 2.942 126 T HA 0.646 4.999 4.350 0.006 0.000 0.289 126 T C -0.113 174.573 174.700 -0.024 0.000 1.044 126 T CA -0.488 61.587 62.100 -0.041 0.000 1.023 126 T CB 0.366 69.219 68.868 -0.026 0.000 1.123 126 T HN 0.498 nan 8.240 nan 0.000 0.512 127 L N 0.000 121.214 121.223 -0.014 0.000 2.949 127 L HA 0.000 4.344 4.340 0.006 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 127 L CB 0.000 42.061 42.059 0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502