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 1ppj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 D N 0.044 120.439 120.400 -0.008 0.000 2.328 2 D HA 0.288 4.928 4.640 0.000 0.000 0.221 2 D C 0.452 176.730 176.300 -0.036 0.000 1.072 2 D CA -0.250 53.736 54.000 -0.024 0.000 0.850 2 D CB -0.300 40.490 40.800 -0.017 0.000 0.922 2 D HN 0.477 nan 8.370 nan 0.000 0.516 3 L N 0.442 121.644 121.223 -0.035 0.000 2.453 3 L HA 0.384 4.724 4.340 0.000 0.000 0.261 3 L C 0.431 177.245 176.870 -0.094 0.000 1.179 3 L CA -0.252 54.556 54.840 -0.054 0.000 0.813 3 L CB 0.876 42.915 42.059 -0.034 0.000 1.110 3 L HN 0.044 nan 8.230 nan 0.000 0.466 4 E N 1.729 121.842 120.200 -0.146 0.000 2.272 4 E HA 0.494 4.844 4.350 0.000 0.000 0.269 4 E C -1.499 174.903 176.600 -0.330 0.000 0.877 4 E CA -0.812 55.442 56.400 -0.244 0.000 0.755 4 E CB 2.927 32.442 29.700 -0.308 0.000 1.192 4 E HN 0.176 nan 8.360 nan 0.000 0.422 5 L N 3.031 124.070 121.223 -0.308 0.000 2.342 5 L HA 0.351 4.691 4.340 0.000 0.000 0.276 5 L C -1.398 175.413 176.870 -0.099 0.000 0.997 5 L CA -0.257 54.424 54.840 -0.265 0.000 0.838 5 L CB 0.712 42.551 42.059 -0.367 0.000 1.224 5 L HN 0.583 nan 8.230 nan 0.000 0.416 6 H N 5.108 124.260 119.070 0.137 0.000 2.525 6 H HA 0.452 5.008 4.556 0.000 0.000 0.339 6 H C -2.049 173.512 175.328 0.390 0.000 1.109 6 H CA -1.720 54.466 56.048 0.231 0.000 1.352 6 H CB 0.773 30.613 29.762 0.130 0.000 1.461 6 H HN 0.517 nan 8.280 nan 0.000 0.533 7 P HA 0.055 nan 4.420 nan 0.000 0.271 7 P C -2.505 174.979 177.300 0.307 0.000 1.218 7 P CA -1.218 62.146 63.100 0.440 0.000 0.780 7 P CB 0.767 32.668 31.700 0.336 0.000 0.901 8 P HA 0.159 nan 4.420 nan 0.000 0.277 8 P C -0.522 176.782 177.300 0.007 0.000 1.271 8 P CA -0.421 62.706 63.100 0.045 0.000 0.795 8 P CB 0.603 32.242 31.700 -0.101 0.000 1.101 9 S N 0.116 115.772 115.700 -0.073 0.000 2.410 9 S HA 0.320 4.790 4.470 0.000 0.000 0.304 9 S C -0.476 174.016 174.600 -0.180 0.000 1.095 9 S CA -0.148 58.050 58.200 -0.003 0.000 1.089 9 S CB -0.622 62.592 63.200 0.023 0.000 0.968 9 S HN 0.217 nan 8.310 nan 0.000 0.480 10 Y N 3.985 124.248 120.300 -0.062 0.000 2.299 10 Y HA 0.296 4.846 4.550 0.000 0.000 0.326 10 Y C -1.618 173.996 175.900 -0.476 0.000 1.164 10 Y CA -2.083 55.765 58.100 -0.420 0.000 1.234 10 Y CB 0.588 38.508 38.460 -0.900 0.000 1.219 10 Y HN 0.445 nan 8.280 nan 0.000 0.497 11 P HA -0.018 nan 4.420 nan 0.000 0.230 11 P C -1.177 175.967 177.300 -0.259 0.000 1.791 11 P CA -0.275 62.699 63.100 -0.211 0.000 1.020 11 P CB -0.628 30.981 31.700 -0.152 0.000 1.977 12 W N 1.318 122.526 121.300 -0.153 0.000 2.231 12 W HA -0.013 4.648 4.660 0.000 0.000 0.341 12 W C 1.966 178.356 176.519 -0.215 0.000 1.298 12 W CA 0.247 57.429 57.345 -0.272 0.000 1.266 12 W CB -0.266 28.804 29.460 -0.651 0.000 1.172 12 W HN 0.256 nan 8.180 nan 0.000 0.568 13 S N 0.516 116.289 115.700 0.120 0.000 2.507 13 S HA -0.239 4.231 4.470 0.000 0.000 0.235 13 S C 1.183 175.893 174.600 0.183 0.000 0.988 13 S CA 1.415 59.692 58.200 0.128 0.000 0.944 13 S CB -0.677 62.609 63.200 0.144 0.000 0.762 13 S HN 0.700 nan 8.310 nan 0.000 0.526 14 H N -0.363 118.825 119.070 0.196 0.000 2.520 14 H HA 0.430 4.986 4.556 0.000 0.000 0.284 14 H C 1.741 177.201 175.328 0.219 0.000 1.037 14 H CA -0.204 55.956 56.048 0.187 0.000 1.168 14 H CB -0.258 29.541 29.762 0.061 0.000 1.497 14 H HN 0.387 nan 8.280 nan 0.000 0.547 15 R N 1.610 122.122 120.500 0.020 0.000 2.066 15 R HA 0.002 4.342 4.340 0.000 0.000 0.232 15 R C 1.141 177.498 176.300 0.096 0.000 1.131 15 R CA 0.906 57.041 56.100 0.059 0.000 0.955 15 R CB -0.342 29.999 30.300 0.069 0.000 0.851 15 R HN 0.341 nan 8.270 nan 0.000 0.432 16 G N 0.374 109.228 108.800 0.089 0.000 2.559 16 G HA2 -0.039 3.921 3.960 0.000 0.000 0.235 16 G HA3 -0.039 3.921 3.960 0.000 0.000 0.235 16 G C 0.763 175.706 174.900 0.073 0.000 1.266 16 G CA -0.485 44.658 45.100 0.071 0.000 0.847 16 G HN 0.231 nan 8.290 nan 0.000 0.583 17 L N 0.663 121.913 121.223 0.044 0.000 2.081 17 L HA -0.094 4.246 4.340 0.000 0.000 0.212 17 L C 2.152 179.033 176.870 0.018 0.000 1.080 17 L CA 1.243 56.097 54.840 0.023 0.000 0.754 17 L CB -0.208 41.858 42.059 0.011 0.000 0.893 17 L HN 0.471 nan 8.230 nan 0.000 0.433 18 L N -1.579 119.665 121.223 0.034 0.000 2.769 18 L HA 0.155 4.495 4.340 0.000 0.000 0.240 18 L C 0.429 177.341 176.870 0.070 0.000 1.163 18 L CA -0.258 54.604 54.840 0.037 0.000 0.962 18 L CB 0.430 42.507 42.059 0.030 0.000 1.258 18 L HN -0.027 nan 8.230 nan 0.000 0.513 19 S N 0.739 116.501 115.700 0.103 0.000 2.439 19 S HA 0.275 4.746 4.470 0.000 0.000 0.282 19 S C 0.556 175.318 174.600 0.269 0.000 1.170 19 S CA -0.493 57.802 58.200 0.158 0.000 1.054 19 S CB 1.180 64.474 63.200 0.157 0.000 0.956 19 S HN 0.392 nan 8.310 nan 0.000 0.490 20 S N 4.016 119.867 115.700 0.252 0.000 2.655 20 S HA 0.531 5.001 4.470 0.000 0.000 0.265 20 S C 0.133 174.917 174.600 0.306 0.000 1.240 20 S CA -0.851 57.549 58.200 0.334 0.000 0.986 20 S CB 0.113 63.461 63.200 0.247 0.000 0.985 20 S HN 0.538 nan 8.310 nan 0.000 0.562 21 L N 1.000 122.341 121.223 0.196 0.000 2.453 21 L HA 0.310 4.650 4.340 0.000 0.000 0.261 21 L C 0.536 177.465 176.870 0.099 0.000 1.179 21 L CA -0.352 54.461 54.840 -0.046 0.000 0.813 21 L CB 0.345 42.196 42.059 -0.346 0.000 1.110 21 L HN 0.733 nan 8.230 nan 0.000 0.466 22 D N 0.260 120.691 120.400 0.051 0.000 2.380 22 D HA 0.055 4.696 4.640 0.000 0.000 0.230 22 D C 0.976 177.282 176.300 0.009 0.000 1.154 22 D CA -0.081 53.973 54.000 0.090 0.000 0.859 22 D CB 0.579 41.429 40.800 0.083 0.000 1.045 22 D HN 0.450 nan 8.370 nan 0.000 0.495 23 H N 2.007 121.042 119.070 -0.059 0.000 2.491 23 H HA -0.061 4.495 4.556 0.000 0.000 0.290 23 H C 1.101 176.346 175.328 -0.139 0.000 1.050 23 H CA 0.996 56.975 56.048 -0.116 0.000 1.309 23 H CB 0.553 30.238 29.762 -0.128 0.000 1.392 23 H HN 0.393 nan 8.280 nan 0.000 0.554 24 T N -0.458 114.086 114.554 -0.016 0.000 2.857 24 T HA -0.121 4.230 4.350 0.000 0.000 0.266 24 T C 2.251 176.885 174.700 -0.109 0.000 1.048 24 T CA 1.114 63.165 62.100 -0.082 0.000 1.139 24 T CB -0.085 68.742 68.868 -0.068 0.000 0.874 24 T HN 0.246 nan 8.240 nan 0.000 0.455 25 S N 0.587 116.242 115.700 -0.074 0.000 2.402 25 S HA 0.029 4.499 4.470 0.000 0.000 0.229 25 S C 1.999 176.576 174.600 -0.038 0.000 1.021 25 S CA 0.557 58.720 58.200 -0.062 0.000 0.974 25 S CB -0.432 62.772 63.200 0.007 0.000 0.800 25 S HN 0.439 nan 8.310 nan 0.000 0.484 26 I N 0.966 121.491 120.570 -0.074 0.000 2.252 26 I HA -0.144 4.027 4.170 0.000 0.000 0.245 26 I C 2.790 178.914 176.117 0.011 0.000 1.102 26 I CA 1.198 62.481 61.300 -0.028 0.000 1.385 26 I CB -0.353 37.480 38.000 -0.278 0.000 1.064 26 I HN 0.288 nan 8.210 nan 0.000 0.414 27 R N 1.078 121.505 120.500 -0.122 0.000 2.083 27 R HA -0.172 4.168 4.340 0.000 0.000 0.237 27 R C 2.497 178.803 176.300 0.009 0.000 1.137 27 R CA 1.580 57.580 56.100 -0.166 0.000 0.951 27 R CB -0.106 29.980 30.300 -0.357 0.000 0.851 27 R HN 0.265 nan 8.270 nan 0.000 0.434 28 R N -0.836 119.620 120.500 -0.074 0.000 2.092 28 R HA -0.063 4.277 4.340 0.000 0.000 0.231 28 R C 2.340 178.685 176.300 0.075 0.000 1.119 28 R CA 1.250 57.286 56.100 -0.105 0.000 0.970 28 R CB -0.452 29.483 30.300 -0.609 0.000 0.864 28 R HN 0.398 nan 8.270 nan 0.000 0.440 29 G N 0.655 109.491 108.800 0.061 0.000 2.442 29 G HA2 -0.305 3.656 3.960 0.000 0.000 0.219 29 G HA3 -0.305 3.656 3.960 0.000 0.000 0.219 29 G C 1.216 175.992 174.900 -0.208 0.000 1.141 29 G CA 0.415 45.583 45.100 0.114 0.000 0.763 29 G HN 0.313 nan 8.290 nan 0.000 0.554 30 F N 1.329 120.971 119.950 -0.512 0.000 2.171 30 F HA -0.040 4.487 4.527 0.000 0.000 0.300 30 F C 2.802 178.409 175.800 -0.321 0.000 1.090 30 F CA 1.812 59.294 58.000 -0.863 0.000 1.293 30 F CB -0.235 38.559 39.000 -0.343 0.000 1.013 30 F HN 0.215 nan 8.300 nan 0.000 0.486 31 Q N -0.190 119.475 119.800 -0.225 0.000 2.124 31 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 31 Q C 2.316 178.154 176.000 -0.270 0.000 0.977 31 Q CA 1.869 57.544 55.803 -0.213 0.000 0.850 31 Q CB -0.347 28.478 28.738 0.145 0.000 0.901 31 Q HN 0.378 nan 8.270 nan 0.000 0.429 32 V N 0.037 119.876 119.914 -0.125 0.000 2.295 32 V HA -0.277 3.843 4.120 0.000 0.000 0.246 32 V C 1.906 177.871 176.094 -0.215 0.000 1.049 32 V CA 1.926 64.153 62.300 -0.122 0.000 1.024 32 V CB -0.692 31.151 31.823 0.033 0.000 0.648 32 V HN 0.400 nan 8.190 nan 0.000 0.447 33 Y N 1.453 121.543 120.300 -0.349 0.000 2.145 33 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 33 Y C 2.636 178.298 175.900 -0.397 0.000 1.145 33 Y CA 2.310 60.231 58.100 -0.299 0.000 1.148 33 Y CB -0.334 37.961 38.460 -0.275 0.000 0.981 33 Y HN 0.178 nan 8.280 nan 0.000 0.507 34 K N -0.416 119.471 120.400 -0.855 0.000 2.009 34 K HA -0.223 4.098 4.320 0.000 0.000 0.210 34 K C 2.026 178.284 176.600 -0.569 0.000 1.049 34 K CA 1.977 57.761 56.287 -0.839 0.000 0.929 34 K CB -0.125 31.812 32.500 -0.939 0.000 0.714 34 K HN 0.371 nan 8.250 nan 0.000 0.440 35 Q N -0.151 119.383 119.800 -0.443 0.000 2.137 35 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 35 Q C 2.177 178.005 176.000 -0.286 0.000 0.960 35 Q CA 1.094 56.708 55.803 -0.316 0.000 0.847 35 Q CB 0.310 28.888 28.738 -0.266 0.000 0.915 35 Q HN 0.248 nan 8.270 nan 0.000 0.448 36 V N -0.560 119.173 119.914 -0.302 0.000 2.784 36 V HA -0.100 4.021 4.120 0.000 0.000 0.231 36 V C 2.413 178.385 176.094 -0.203 0.000 1.128 36 V CA 0.970 63.131 62.300 -0.231 0.000 1.178 36 V CB -0.747 30.951 31.823 -0.209 0.000 0.943 36 V HN 0.241 nan 8.190 nan 0.000 0.500 37 C N 1.717 120.902 119.300 -0.193 0.000 2.422 37 C HA -0.105 4.355 4.460 0.000 0.000 0.279 37 C C 3.194 178.096 174.990 -0.146 0.000 1.305 37 C CA 1.090 60.077 59.018 -0.052 0.000 1.757 37 C CB -1.370 26.444 27.740 0.122 0.000 1.962 37 C HN 0.744 nan 8.230 nan 0.000 0.499 38 S N 2.398 117.734 115.700 -0.606 0.000 2.465 38 S HA -0.173 4.297 4.470 0.000 0.000 0.241 38 S C 1.726 176.170 174.600 -0.261 0.000 1.000 38 S CA 1.669 59.532 58.200 -0.561 0.000 0.964 38 S CB -0.821 61.865 63.200 -0.857 0.000 0.763 38 S HN 0.809 nan 8.310 nan 0.000 0.512 39 S N -0.335 115.231 115.700 -0.223 0.000 2.481 39 S HA 0.015 4.485 4.470 0.000 0.000 0.231 39 S C 1.584 176.068 174.600 -0.193 0.000 0.996 39 S CA 0.681 58.766 58.200 -0.192 0.000 0.942 39 S CB -0.794 62.322 63.200 -0.140 0.000 0.768 39 S HN 0.703 nan 8.310 nan 0.000 0.520 40 C N -0.291 118.947 119.300 -0.104 0.000 3.276 40 C HA 0.436 4.896 4.460 0.000 0.000 0.512 40 C C 0.487 175.447 174.990 -0.050 0.000 1.376 40 C CA -0.606 58.383 59.018 -0.048 0.000 2.319 40 C CB -0.507 27.200 27.740 -0.055 0.000 3.330 40 C HN 0.566 nan 8.230 nan 0.000 0.596 41 H N 1.764 120.896 119.070 0.104 0.000 2.457 41 H HA 0.428 4.985 4.556 0.000 0.000 0.335 41 H C 0.041 175.506 175.328 0.228 0.000 1.115 41 H CA 0.387 56.547 56.048 0.187 0.000 1.219 41 H CB 1.768 31.670 29.762 0.235 0.000 1.471 41 H HN 0.383 nan 8.280 nan 0.000 0.491 42 S N 2.132 118.021 115.700 0.315 0.000 2.693 42 S HA 0.465 4.936 4.470 0.000 0.000 0.276 42 S C 0.364 175.110 174.600 0.243 0.000 1.192 42 S CA -0.939 57.412 58.200 0.251 0.000 0.994 42 S CB 1.776 65.058 63.200 0.137 0.000 1.012 42 S HN 0.707 nan 8.310 nan 0.000 0.550 43 M N 1.365 121.072 119.600 0.179 0.000 4.012 43 M HA 0.247 4.727 4.480 0.000 0.000 0.458 43 M C -0.656 175.614 176.300 -0.050 0.000 2.038 43 M CA -0.251 55.074 55.300 0.042 0.000 0.479 43 M CB 0.387 33.001 32.600 0.023 0.000 1.517 43 M HN 0.696 nan 8.290 nan 0.000 0.525 44 D N 0.796 121.060 120.400 -0.226 0.000 2.203 44 D HA -0.186 4.455 4.640 0.000 0.000 0.199 44 D C 0.548 176.528 176.300 -0.533 0.000 0.997 44 D CA 1.908 55.642 54.000 -0.445 0.000 0.863 44 D CB 0.015 40.376 40.800 -0.731 0.000 0.928 44 D HN 0.591 nan 8.370 nan 0.000 0.458 45 Y N -0.251 120.005 120.300 -0.073 0.000 2.468 45 Y HA 0.227 4.777 4.550 0.000 0.000 0.268 45 Y C 0.498 176.423 175.900 0.041 0.000 1.177 45 Y CA -0.300 57.760 58.100 -0.066 0.000 1.265 45 Y CB 0.307 38.659 38.460 -0.180 0.000 1.103 45 Y HN -0.293 nan 8.280 nan 0.000 0.522 46 V N 0.424 120.353 119.914 0.025 0.000 2.513 46 V HA 0.848 4.968 4.120 0.000 0.000 0.299 46 V C 0.029 175.770 176.094 -0.588 0.000 1.035 46 V CA -1.208 60.965 62.300 -0.212 0.000 0.889 46 V CB 1.309 32.842 31.823 -0.483 0.000 0.988 46 V HN 0.158 nan 8.190 nan 0.000 0.440 47 A N 2.426 124.913 122.820 -0.554 0.000 2.384 47 A HA 0.732 5.052 4.320 0.000 0.000 0.312 47 A C 0.016 177.259 177.584 -0.569 0.000 1.113 47 A CA -0.489 50.998 52.037 -0.917 0.000 0.779 47 A CB 0.731 18.945 19.000 -1.312 0.000 1.307 47 A HN 0.726 nan 8.150 nan 0.000 0.436 48 Y N 0.688 120.908 120.300 -0.134 0.000 2.241 48 Y HA -0.288 4.263 4.550 0.000 0.000 0.286 48 Y C 2.658 178.528 175.900 -0.050 0.000 1.166 48 Y CA 2.485 60.628 58.100 0.073 0.000 1.203 48 Y CB -0.287 38.220 38.460 0.078 0.000 0.977 48 Y HN 0.819 nan 8.280 nan 0.000 0.529 49 R N -0.590 119.872 120.500 -0.064 0.000 2.148 49 R HA -0.149 4.191 4.340 0.000 0.000 0.227 49 R C 1.386 177.673 176.300 -0.021 0.000 1.103 49 R CA 1.997 58.045 56.100 -0.086 0.000 0.983 49 R CB -1.151 29.040 30.300 -0.182 0.000 0.874 49 R HN 0.444 nan 8.270 nan 0.000 0.451 50 H N 0.720 119.809 119.070 0.033 0.000 2.491 50 H HA 0.044 4.600 4.556 0.000 0.000 0.290 50 H C 1.868 177.359 175.328 0.271 0.000 1.050 50 H CA 1.128 57.274 56.048 0.163 0.000 1.309 50 H CB 0.100 29.950 29.762 0.147 0.000 1.392 50 H HN 0.128 nan 8.280 nan 0.000 0.554 51 L N 0.444 121.818 121.223 0.253 0.000 2.313 51 L HA -0.017 4.324 4.340 0.000 0.000 0.214 51 L C 0.394 177.301 176.870 0.062 0.000 1.119 51 L CA -0.079 54.804 54.840 0.071 0.000 0.809 51 L CB 0.130 42.199 42.059 0.017 0.000 0.933 51 L HN 0.014 nan 8.230 nan 0.000 0.449 52 V N 1.426 121.397 119.914 0.094 0.000 2.493 52 V HA 0.175 4.295 4.120 0.000 0.000 0.292 52 V C 1.362 177.493 176.094 0.061 0.000 1.016 52 V CA 1.013 63.356 62.300 0.072 0.000 1.097 52 V CB 0.107 31.966 31.823 0.059 0.000 0.947 52 V HN 0.633 nan 8.190 nan 0.000 0.479 53 G N 3.585 112.404 108.800 0.031 0.000 2.179 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 53 G C 0.412 175.318 174.900 0.010 0.000 0.977 53 G CA 0.374 45.482 45.100 0.013 0.000 0.641 53 G HN 0.652 nan 8.290 nan 0.000 0.533 54 V N -0.684 119.229 119.914 -0.002 0.000 2.854 54 V HA 0.116 4.236 4.120 0.000 0.000 0.236 54 V C 2.324 178.393 176.094 -0.041 0.000 1.157 54 V CA 2.097 64.393 62.300 -0.007 0.000 1.187 54 V CB 0.687 32.363 31.823 -0.246 0.000 0.949 54 V HN 1.221 nan 8.190 nan 0.000 0.488 55 C N -2.846 116.333 119.300 -0.202 0.000 4.015 55 C HA 0.547 5.007 4.460 0.000 0.000 0.323 55 C C -0.026 174.616 174.990 -0.580 0.000 1.724 55 C CA -0.607 58.202 59.018 -0.349 0.000 1.828 55 C CB -0.871 26.605 27.740 -0.440 0.000 3.083 55 C HN 0.349 nan 8.230 nan 0.000 0.640 56 Y N 1.702 121.935 120.300 -0.112 0.000 2.571 56 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 56 Y C 0.683 176.550 175.900 -0.054 0.000 1.076 56 Y CA -0.088 57.963 58.100 -0.082 0.000 1.029 56 Y CB 1.355 39.747 38.460 -0.113 0.000 1.308 56 Y HN 0.203 nan 8.280 nan 0.000 0.461 57 T N -2.749 111.884 114.554 0.131 0.000 2.754 57 T HA 0.128 4.478 4.350 0.000 0.000 0.286 57 T C 1.048 175.789 174.700 0.069 0.000 0.997 57 T CA -0.215 61.925 62.100 0.067 0.000 0.982 57 T CB 1.045 69.941 68.868 0.046 0.000 1.027 57 T HN 0.868 nan 8.240 nan 0.000 0.529 58 E N 0.043 120.266 120.200 0.039 0.000 2.077 58 E HA -0.192 4.158 4.350 0.000 0.000 0.193 58 E C 1.394 178.003 176.600 0.016 0.000 0.989 58 E CA 1.314 57.730 56.400 0.027 0.000 0.800 58 E CB -0.112 29.597 29.700 0.016 0.000 0.746 58 E HN 0.656 nan 8.360 nan 0.000 0.452 59 D N 0.542 120.952 120.400 0.016 0.000 2.144 59 D HA -0.154 4.486 4.640 0.000 0.000 0.199 59 D C 1.726 178.027 176.300 0.001 0.000 0.984 59 D CA 0.985 54.989 54.000 0.005 0.000 0.834 59 D CB -0.119 40.687 40.800 0.009 0.000 0.955 59 D HN 0.350 nan 8.370 nan 0.000 0.465 60 E N 0.633 120.850 120.200 0.029 0.000 2.072 60 E HA -0.084 4.266 4.350 0.000 0.000 0.191 60 E C 2.134 178.689 176.600 -0.076 0.000 0.985 60 E CA 0.883 57.297 56.400 0.024 0.000 0.801 60 E CB -0.018 29.784 29.700 0.170 0.000 0.750 60 E HN 0.167 nan 8.360 nan 0.000 0.452 61 A N 1.642 124.431 122.820 -0.051 0.000 1.933 61 A HA -0.226 4.094 4.320 0.000 0.000 0.218 61 A C 2.048 179.578 177.584 -0.090 0.000 1.175 61 A CA 1.581 53.569 52.037 -0.081 0.000 0.628 61 A CB -0.345 18.663 19.000 0.014 0.000 0.814 61 A HN 0.054 nan 8.150 nan 0.000 0.444 62 K N -0.341 120.017 120.400 -0.070 0.000 2.057 62 K HA -0.067 4.253 4.320 0.000 0.000 0.207 62 K C 2.116 178.637 176.600 -0.132 0.000 1.049 62 K CA 1.156 57.386 56.287 -0.094 0.000 0.931 62 K CB -0.300 32.167 32.500 -0.054 0.000 0.714 62 K HN 0.376 nan 8.250 nan 0.000 0.440 63 A N 1.028 123.786 122.820 -0.104 0.000 1.930 63 A HA -0.100 4.220 4.320 0.000 0.000 0.217 63 A C 2.057 179.557 177.584 -0.141 0.000 1.175 63 A CA 1.112 53.089 52.037 -0.100 0.000 0.627 63 A CB -0.504 18.459 19.000 -0.063 0.000 0.815 63 A HN 0.301 nan 8.150 nan 0.000 0.443 64 L N -0.880 120.238 121.223 -0.174 0.000 2.056 64 L HA -0.177 4.163 4.340 0.000 0.000 0.207 64 L C 3.069 179.730 176.870 -0.349 0.000 1.078 64 L CA 1.031 55.771 54.840 -0.167 0.000 0.749 64 L CB -0.449 41.540 42.059 -0.117 0.000 0.901 64 L HN 0.440 nan 8.230 nan 0.000 0.433 65 A N -0.331 122.109 122.820 -0.633 0.000 1.930 65 A HA -0.186 4.134 4.320 0.000 0.000 0.217 65 A C 2.045 179.355 177.584 -0.456 0.000 1.175 65 A CA 1.296 52.710 52.037 -1.037 0.000 0.627 65 A CB -0.360 18.116 19.000 -0.874 0.000 0.815 65 A HN 0.433 nan 8.150 nan 0.000 0.443 66 E N -0.343 119.696 120.200 -0.268 0.000 2.478 66 E HA -0.102 4.248 4.350 0.000 0.000 0.198 66 E C 1.428 177.960 176.600 -0.114 0.000 1.046 66 E CA 0.412 56.722 56.400 -0.150 0.000 0.870 66 E CB -0.027 29.610 29.700 -0.105 0.000 0.818 66 E HN 0.710 nan 8.360 nan 0.000 0.527 67 E N 0.335 120.456 120.200 -0.131 0.000 2.285 67 E HA -0.054 4.296 4.350 0.000 0.000 0.194 67 E C 0.728 177.292 176.600 -0.059 0.000 0.997 67 E CA 0.351 56.702 56.400 -0.082 0.000 0.845 67 E CB 0.496 30.152 29.700 -0.073 0.000 0.782 67 E HN 0.076 nan 8.360 nan 0.000 0.491 68 V N -1.963 117.912 119.914 -0.064 0.000 3.096 68 V HA 0.448 4.568 4.120 0.000 0.000 0.319 68 V C -0.494 175.595 176.094 -0.009 0.000 1.103 68 V CA -0.953 61.337 62.300 -0.017 0.000 1.016 68 V CB 2.032 33.879 31.823 0.041 0.000 1.090 68 V HN -0.147 nan 8.190 nan 0.000 0.449 69 E N 0.909 121.117 120.200 0.014 0.000 2.187 69 E HA 0.621 4.971 4.350 0.000 0.000 0.268 69 E C -1.144 175.478 176.600 0.037 0.000 0.896 69 E CA -0.649 55.765 56.400 0.024 0.000 0.766 69 E CB 2.322 32.036 29.700 0.023 0.000 1.142 69 E HN 0.926 nan 8.360 nan 0.000 0.408 70 V N 0.249 120.186 119.914 0.038 0.000 2.769 70 V HA 0.440 4.560 4.120 0.000 0.000 0.312 70 V C -0.301 175.787 176.094 -0.009 0.000 1.061 70 V CA -1.001 61.320 62.300 0.034 0.000 0.931 70 V CB 1.831 33.690 31.823 0.059 0.000 1.010 70 V HN 0.710 nan 8.190 nan 0.000 0.433 71 Q N 1.610 121.388 119.800 -0.037 0.000 2.340 71 Q HA 0.404 4.744 4.340 0.000 0.000 0.249 71 Q C -1.022 174.848 176.000 -0.216 0.000 0.957 71 Q CA 0.057 55.789 55.803 -0.118 0.000 0.882 71 Q CB 1.163 29.851 28.738 -0.083 0.000 1.235 71 Q HN 0.989 nan 8.270 nan 0.000 0.439 72 D N 0.267 120.377 120.400 -0.482 0.000 2.677 72 D HA 0.697 5.337 4.640 0.000 0.000 0.298 72 D C -0.688 175.079 176.300 -0.888 0.000 1.250 72 D CA 0.807 54.449 54.000 -0.597 0.000 0.888 72 D CB 1.589 42.037 40.800 -0.587 0.000 1.397 72 D HN 0.787 nan 8.370 nan 0.000 0.461 73 G N 0.253 108.713 108.800 -0.566 0.000 2.396 73 G HA2 0.042 4.002 3.960 0.000 0.000 0.254 73 G HA3 0.042 4.002 3.960 0.000 0.000 0.254 73 G C -2.551 172.303 174.900 -0.077 0.000 1.248 73 G CA -0.367 44.582 45.100 -0.251 0.000 1.033 73 G HN 0.552 nan 8.290 nan 0.000 0.502 74 P HA 0.297 nan 4.420 nan 0.000 0.272 74 P C -0.114 177.288 177.300 0.169 0.000 1.230 74 P CA -0.077 63.066 63.100 0.071 0.000 0.788 74 P CB 0.613 32.344 31.700 0.052 0.000 0.949 75 N N 0.657 119.508 118.700 0.251 0.000 2.443 75 N HA -0.027 4.713 4.740 0.000 0.000 0.294 75 N C 1.170 176.744 175.510 0.106 0.000 1.289 75 N CA -0.393 52.788 53.050 0.220 0.000 0.966 75 N CB -0.431 38.161 38.487 0.175 0.000 1.122 75 N HN 0.513 nan 8.380 nan 0.000 0.569 76 E N -0.832 119.406 120.200 0.062 0.000 2.209 76 E HA -0.231 4.119 4.350 0.000 0.000 0.196 76 E C -0.302 176.319 176.600 0.035 0.000 0.993 76 E CA 1.406 57.829 56.400 0.038 0.000 0.819 76 E CB -0.393 29.317 29.700 0.017 0.000 0.745 76 E HN 0.544 nan 8.360 nan 0.000 0.477 77 D N 0.268 120.692 120.400 0.040 0.000 2.339 77 D HA 0.118 4.758 4.640 0.000 0.000 0.217 77 D C 1.035 177.362 176.300 0.044 0.000 1.050 77 D CA 0.957 54.978 54.000 0.035 0.000 0.856 77 D CB 0.570 41.388 40.800 0.031 0.000 0.922 77 D HN 0.446 nan 8.370 nan 0.000 0.518 78 G N 1.418 110.252 108.800 0.057 0.000 2.136 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 78 G C -0.036 174.901 174.900 0.062 0.000 0.989 78 G CA -0.152 44.980 45.100 0.054 0.000 0.682 78 G HN 0.354 nan 8.290 nan 0.000 0.522 79 E N 0.061 120.316 120.200 0.091 0.000 2.214 79 E HA 0.652 5.002 4.350 0.000 0.000 0.274 79 E C 0.547 177.235 176.600 0.148 0.000 0.977 79 E CA -0.949 55.514 56.400 0.104 0.000 0.827 79 E CB 0.867 30.631 29.700 0.108 0.000 1.130 79 E HN 0.120 nan 8.360 nan 0.000 0.394 80 M N 2.429 122.081 119.600 0.086 0.000 2.288 80 M HA 0.441 4.921 4.480 0.000 0.000 0.334 80 M C -0.397 175.962 176.300 0.099 0.000 1.150 80 M CA -0.369 54.932 55.300 0.001 0.000 1.118 80 M CB -0.087 32.486 32.600 -0.045 0.000 1.501 80 M HN 0.552 nan 8.290 nan 0.000 0.462 81 F N -0.481 119.478 119.950 0.015 0.000 2.685 81 F HA 0.770 5.297 4.527 0.000 0.000 0.315 81 F C -1.392 174.416 175.800 0.015 0.000 1.126 81 F CA -1.476 56.532 58.000 0.013 0.000 0.950 81 F CB 1.033 40.039 39.000 0.010 0.000 1.360 81 F HN 0.290 nan 8.300 nan 0.000 0.469 82 M N 2.273 122.062 119.600 0.316 0.000 2.423 82 M HA 0.617 5.097 4.480 0.000 0.000 0.335 82 M C -0.483 175.992 176.300 0.292 0.000 1.177 82 M CA -0.364 55.050 55.300 0.190 0.000 1.038 82 M CB 1.718 34.386 32.600 0.112 0.000 1.641 82 M HN 0.964 nan 8.290 nan 0.000 0.455 83 R N 1.105 121.711 120.500 0.177 0.000 2.764 83 R HA 0.814 5.154 4.340 0.000 0.000 0.270 83 R C -3.196 173.149 176.300 0.076 0.000 1.014 83 R CA -1.710 54.488 56.100 0.164 0.000 0.904 83 R CB 0.604 31.048 30.300 0.241 0.000 1.236 83 R HN 0.235 nan 8.270 nan 0.000 0.466 84 P HA 0.140 nan 4.420 nan 0.000 0.271 84 P C -0.157 177.137 177.300 -0.009 0.000 1.216 84 P CA 0.049 63.151 63.100 0.003 0.000 0.776 84 P CB 0.902 32.596 31.700 -0.011 0.000 0.881 85 G N 2.302 111.074 108.800 -0.048 0.000 2.667 85 G HA2 0.420 4.380 3.960 0.000 0.000 0.250 85 G HA3 0.420 4.380 3.960 0.000 0.000 0.250 85 G C -0.581 174.256 174.900 -0.106 0.000 1.212 85 G CA -0.415 44.647 45.100 -0.064 0.000 0.874 85 G HN 0.575 nan 8.290 nan 0.000 0.561 86 K N -0.494 119.861 120.400 -0.075 0.000 2.495 86 K HA 0.385 4.705 4.320 0.000 0.000 0.268 86 K C 0.812 177.396 176.600 -0.027 0.000 1.008 86 K CA -1.024 55.221 56.287 -0.069 0.000 0.882 86 K CB 1.234 33.722 32.500 -0.020 0.000 1.443 86 K HN 0.232 nan 8.250 nan 0.000 0.447 87 L N 1.019 122.230 121.223 -0.019 0.000 2.089 87 L HA -0.279 4.061 4.340 0.000 0.000 0.213 87 L C 2.419 179.290 176.870 0.001 0.000 1.079 87 L CA 2.358 57.214 54.840 0.027 0.000 0.758 87 L CB -0.647 41.410 42.059 -0.003 0.000 0.891 87 L HN 0.914 nan 8.230 nan 0.000 0.433 88 S N -2.309 113.376 115.700 -0.025 0.000 2.481 88 S HA -0.044 4.427 4.470 0.000 0.000 0.231 88 S C 0.659 175.203 174.600 -0.092 0.000 0.996 88 S CA 0.033 58.186 58.200 -0.079 0.000 0.942 88 S CB -0.432 62.754 63.200 -0.024 0.000 0.768 88 S HN 0.289 nan 8.310 nan 0.000 0.520 89 D N 1.319 121.744 120.400 0.040 0.000 2.372 89 D HA 0.246 4.886 4.640 0.000 0.000 0.243 89 D C -0.538 175.790 176.300 0.046 0.000 1.121 89 D CA 0.109 54.189 54.000 0.132 0.000 0.898 89 D CB 0.390 41.332 40.800 0.237 0.000 1.202 89 D HN 0.271 nan 8.370 nan 0.000 0.428 90 Y N 0.496 120.853 120.300 0.094 0.000 2.316 90 Y HA 0.147 4.697 4.550 0.000 0.000 0.324 90 Y C 0.874 176.851 175.900 0.128 0.000 1.267 90 Y CA -0.713 57.374 58.100 -0.020 0.000 1.311 90 Y CB 0.441 38.872 38.460 -0.049 0.000 1.267 90 Y HN 0.187 nan 8.280 nan 0.000 0.516 91 F N 2.309 122.278 119.950 0.032 0.000 2.629 91 F HA 0.072 4.599 4.527 0.000 0.000 0.377 91 F C -1.689 174.199 175.800 0.146 0.000 1.101 91 F CA -2.731 55.290 58.000 0.034 0.000 1.301 91 F CB -0.849 38.210 39.000 0.099 0.000 1.062 91 F HN 0.242 nan 8.300 nan 0.000 0.583 92 P HA 0.050 nan 4.420 nan 0.000 0.266 92 P C -0.757 176.635 177.300 0.153 0.000 1.195 92 P CA -0.069 63.154 63.100 0.206 0.000 0.768 92 P CB 0.449 32.239 31.700 0.149 0.000 0.838 93 K N 4.590 125.046 120.400 0.093 0.000 2.234 93 K HA 0.198 4.518 4.320 0.000 0.000 0.282 93 K C -1.362 175.209 176.600 -0.049 0.000 1.039 93 K CA -1.374 54.944 56.287 0.051 0.000 0.928 93 K CB 0.544 33.075 32.500 0.052 0.000 1.039 93 K HN 0.392 nan 8.250 nan 0.000 0.470 94 P HA -0.108 nan 4.420 nan 0.000 0.225 94 P C -0.638 176.277 177.300 -0.643 0.000 1.156 94 P CA 1.145 63.956 63.100 -0.481 0.000 0.787 94 P CB 0.258 31.533 31.700 -0.708 0.000 0.802 95 Y N -0.842 119.468 120.300 0.017 0.000 2.545 95 Y HA 0.352 4.902 4.550 0.000 0.000 0.348 95 Y C -1.403 174.505 175.900 0.013 0.000 1.002 95 Y CA -2.430 55.675 58.100 0.009 0.000 1.039 95 Y CB 0.587 39.048 38.460 0.001 0.000 1.271 95 Y HN -0.310 nan 8.280 nan 0.000 0.467 96 P HA -0.014 nan 4.420 nan 0.000 0.225 96 P C -0.911 176.438 177.300 0.082 0.000 1.156 96 P CA 1.055 64.212 63.100 0.095 0.000 0.787 96 P CB 0.567 32.309 31.700 0.071 0.000 0.802 97 N N -2.714 116.044 118.700 0.098 0.000 2.859 97 N HA 0.201 4.941 4.740 0.000 0.000 0.250 97 N C -2.666 172.866 175.510 0.037 0.000 1.341 97 N CA -1.647 51.438 53.050 0.058 0.000 0.881 97 N CB 0.096 38.603 38.487 0.032 0.000 1.516 97 N HN -0.366 nan 8.380 nan 0.000 0.503 98 P HA -0.154 nan 4.420 nan 0.000 0.218 98 P C 0.417 177.682 177.300 -0.059 0.000 1.148 98 P CA 1.397 64.490 63.100 -0.012 0.000 0.822 98 P CB 0.351 32.057 31.700 0.010 0.000 0.784 99 E N 0.593 120.769 120.200 -0.040 0.000 2.051 99 E HA -0.123 4.227 4.350 0.000 0.000 0.192 99 E C 2.342 178.885 176.600 -0.095 0.000 0.991 99 E CA 1.752 58.122 56.400 -0.051 0.000 0.799 99 E CB -1.221 28.464 29.700 -0.025 0.000 0.748 99 E HN 0.217 nan 8.360 nan 0.000 0.449 100 A N 0.740 123.502 122.820 -0.097 0.000 1.930 100 A HA -0.045 4.275 4.320 0.000 0.000 0.217 100 A C 2.338 179.678 177.584 -0.406 0.000 1.175 100 A CA 1.733 53.685 52.037 -0.142 0.000 0.627 100 A CB -0.765 18.218 19.000 -0.027 0.000 0.815 100 A HN 0.279 nan 8.150 nan 0.000 0.443 101 A N -0.020 122.470 122.820 -0.551 0.000 1.877 101 A HA -0.179 4.141 4.320 0.000 0.000 0.216 101 A C 2.261 179.519 177.584 -0.543 0.000 1.186 101 A CA 1.592 53.023 52.037 -1.011 0.000 0.620 101 A CB -0.460 18.240 19.000 -0.500 0.000 0.822 101 A HN 0.548 nan 8.150 nan 0.000 0.443 102 R N -0.679 119.655 120.500 -0.277 0.000 2.075 102 R HA -0.038 4.302 4.340 0.000 0.000 0.232 102 R C 2.452 178.667 176.300 -0.142 0.000 1.126 102 R CA 1.117 57.122 56.100 -0.157 0.000 0.963 102 R CB -0.459 29.790 30.300 -0.086 0.000 0.858 102 R HN 0.505 nan 8.270 nan 0.000 0.435 103 A N 1.006 123.736 122.820 -0.149 0.000 2.019 103 A HA -0.086 4.234 4.320 0.000 0.000 0.219 103 A C 2.126 179.649 177.584 -0.101 0.000 1.164 103 A CA 1.725 53.701 52.037 -0.101 0.000 0.644 103 A CB -0.338 18.613 19.000 -0.082 0.000 0.805 103 A HN 0.396 nan 8.150 nan 0.000 0.449 104 A N -1.268 121.446 122.820 -0.177 0.000 2.275 104 A HA 0.162 4.482 4.320 0.000 0.000 0.212 104 A C 0.922 178.463 177.584 -0.072 0.000 1.201 104 A CA 0.182 52.154 52.037 -0.109 0.000 0.843 104 A CB -0.036 18.901 19.000 -0.106 0.000 0.873 104 A HN 0.457 nan 8.150 nan 0.000 0.492 105 N N 0.533 119.173 118.700 -0.099 0.000 2.553 105 N HA 0.094 4.834 4.740 0.000 0.000 0.298 105 N C -0.879 174.620 175.510 -0.017 0.000 1.596 105 N CA -0.196 52.826 53.050 -0.046 0.000 0.910 105 N CB 0.247 38.694 38.487 -0.067 0.000 1.336 105 N HN 0.368 nan 8.380 nan 0.000 0.497 106 N N 0.458 119.151 118.700 -0.011 0.000 2.721 106 N HA -0.254 4.486 4.740 0.000 0.000 0.249 106 N C 1.021 176.532 175.510 0.002 0.000 1.072 106 N CA 1.063 54.116 53.050 0.005 0.000 0.710 106 N CB -0.954 37.551 38.487 0.030 0.000 0.993 106 N HN 0.643 nan 8.380 nan 0.000 0.547 107 G N -2.520 106.269 108.800 -0.018 0.000 2.241 107 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 107 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 107 G C 0.305 175.201 174.900 -0.006 0.000 0.998 107 G CA 0.382 45.475 45.100 -0.012 0.000 0.621 107 G HN 1.045 nan 8.290 nan 0.000 0.519 108 A N -0.044 122.775 122.820 -0.002 0.000 2.340 108 A HA 0.761 5.081 4.320 0.000 0.000 0.268 108 A C -0.118 177.455 177.584 -0.018 0.000 1.100 108 A CA 0.113 52.156 52.037 0.011 0.000 0.803 108 A CB 1.112 20.127 19.000 0.025 0.000 1.043 108 A HN 1.452 nan 8.150 nan 0.000 0.488 109 L N 3.760 124.988 121.223 0.009 0.000 2.294 109 L HA 0.557 4.897 4.340 0.000 0.000 0.283 109 L C -2.468 174.418 176.870 0.027 0.000 1.015 109 L CA -1.915 52.923 54.840 -0.002 0.000 0.831 109 L CB 1.189 43.262 42.059 0.022 0.000 1.217 109 L HN 0.351 nan 8.230 nan 0.000 0.420 110 P HA 0.280 nan 4.420 nan 0.000 0.276 110 P C -2.532 174.841 177.300 0.123 0.000 1.264 110 P CA -0.840 62.207 63.100 -0.090 0.000 0.769 110 P CB 0.151 31.542 31.700 -0.515 0.000 0.840 111 P HA 0.031 nan 4.420 nan 0.000 0.274 111 P C -0.341 177.166 177.300 0.344 0.000 1.237 111 P CA -0.146 63.118 63.100 0.273 0.000 0.793 111 P CB 0.919 32.761 31.700 0.238 0.000 0.977 112 D N 1.191 121.728 120.400 0.227 0.000 2.424 112 D HA 0.011 4.651 4.640 0.000 0.000 0.244 112 D C 0.814 177.215 176.300 0.169 0.000 1.134 112 D CA 0.024 54.137 54.000 0.189 0.000 0.881 112 D CB 0.712 41.577 40.800 0.109 0.000 1.191 112 D HN 0.275 nan 8.370 nan 0.000 0.445 113 L N 2.814 124.110 121.223 0.123 0.000 2.607 113 L HA -0.023 4.317 4.340 0.000 0.000 0.228 113 L C 2.420 179.265 176.870 -0.042 0.000 1.123 113 L CA -0.206 54.655 54.840 0.035 0.000 0.890 113 L CB -0.028 42.029 42.059 -0.002 0.000 1.103 113 L HN 0.322 nan 8.230 nan 0.000 0.468 114 S N -0.009 115.659 115.700 -0.054 0.000 2.380 114 S HA -0.208 4.262 4.470 0.000 0.000 0.229 114 S C 1.169 175.561 174.600 -0.346 0.000 1.043 114 S CA 1.796 59.870 58.200 -0.210 0.000 1.038 114 S CB -0.224 62.926 63.200 -0.083 0.000 0.872 114 S HN 0.452 nan 8.310 nan 0.000 0.456 115 Y N -0.921 119.369 120.300 -0.017 0.000 2.641 115 Y HA 0.413 4.963 4.550 0.000 0.000 0.248 115 Y C 1.285 177.159 175.900 -0.044 0.000 1.170 115 Y CA -1.189 56.875 58.100 -0.060 0.000 1.201 115 Y CB -0.111 38.320 38.460 -0.049 0.000 1.232 115 Y HN 0.082 nan 8.280 nan 0.000 0.537 116 I N -0.356 120.276 120.570 0.103 0.000 2.236 116 I HA -0.285 3.885 4.170 0.000 0.000 0.249 116 I C 1.976 178.138 176.117 0.075 0.000 1.102 116 I CA 1.547 62.902 61.300 0.092 0.000 1.365 116 I CB -0.310 37.733 38.000 0.071 0.000 1.051 116 I HN 0.054 nan 8.210 nan 0.000 0.420 117 V N 0.192 120.123 119.914 0.029 0.000 2.667 117 V HA -0.194 3.926 4.120 0.000 0.000 0.252 117 V C 2.480 178.576 176.094 0.003 0.000 1.065 117 V CA 1.734 64.040 62.300 0.010 0.000 1.083 117 V CB -0.684 31.102 31.823 -0.062 0.000 0.692 117 V HN 0.389 nan 8.190 nan 0.000 0.468 118 R N -0.436 120.074 120.500 0.016 0.000 2.223 118 R HA 0.219 4.559 4.340 0.000 0.000 0.198 118 R C 1.923 178.182 176.300 -0.068 0.000 0.984 118 R CA 0.794 56.882 56.100 -0.020 0.000 1.018 118 R CB -0.089 30.218 30.300 0.011 0.000 0.945 118 R HN 0.437 nan 8.270 nan 0.000 0.479 119 A N 0.835 123.639 122.820 -0.027 0.000 2.278 119 A HA 0.137 4.457 4.320 0.000 0.000 0.212 119 A C 0.183 177.717 177.584 -0.084 0.000 1.213 119 A CA 0.181 52.183 52.037 -0.057 0.000 0.840 119 A CB 0.220 19.227 19.000 0.011 0.000 0.866 119 A HN -0.046 nan 8.150 nan 0.000 0.489 120 R N 0.400 120.846 120.500 -0.089 0.000 2.574 120 R HA 0.282 4.622 4.340 0.000 0.000 0.288 120 R C -1.278 174.925 176.300 -0.161 0.000 1.004 120 R CA -0.656 55.367 56.100 -0.130 0.000 0.895 120 R CB 0.662 30.952 30.300 -0.018 0.000 1.191 120 R HN 0.392 nan 8.270 nan 0.000 0.444 121 H N 0.535 119.525 119.070 -0.133 0.000 2.964 121 H HA 0.089 4.645 4.556 0.000 0.000 0.328 121 H C 1.389 176.686 175.328 -0.053 0.000 1.030 121 H CA 2.103 58.095 56.048 -0.093 0.000 1.445 121 H CB 0.966 30.660 29.762 -0.114 0.000 1.449 121 H HN 0.942 nan 8.280 nan 0.000 0.581 122 G N 2.255 111.138 108.800 0.140 0.000 2.232 122 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 122 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 122 G C 0.937 175.952 174.900 0.191 0.000 0.996 122 G CA 0.404 45.619 45.100 0.191 0.000 0.626 122 G HN 1.221 nan 8.290 nan 0.000 0.509 123 G N 1.310 110.190 108.800 0.134 0.000 2.652 123 G HA2 -0.240 3.720 3.960 0.000 0.000 0.318 123 G HA3 -0.240 3.720 3.960 0.000 0.000 0.318 123 G C 1.186 176.145 174.900 0.098 0.000 1.295 123 G CA 1.806 46.954 45.100 0.080 0.000 0.999 123 G HN 1.675 nan 8.290 nan 0.000 0.548 124 E N 0.826 120.984 120.200 -0.071 0.000 2.265 124 E HA -0.098 4.252 4.350 0.000 0.000 0.196 124 E C 1.615 178.305 176.600 0.149 0.000 0.996 124 E CA 1.748 58.050 56.400 -0.163 0.000 0.832 124 E CB -0.326 28.905 29.700 -0.783 0.000 0.756 124 E HN 0.583 nan 8.360 nan 0.000 0.491 125 D N 0.435 121.012 120.400 0.296 0.000 2.144 125 D HA -0.139 4.501 4.640 0.000 0.000 0.200 125 D C 1.726 178.251 176.300 0.376 0.000 0.978 125 D CA 0.949 55.262 54.000 0.521 0.000 0.833 125 D CB -0.346 40.745 40.800 0.485 0.000 0.961 125 D HN 0.295 nan 8.370 nan 0.000 0.470 126 Y N 1.635 122.049 120.300 0.191 0.000 2.184 126 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 126 Y C 2.167 178.130 175.900 0.104 0.000 1.129 126 Y CA 1.006 59.189 58.100 0.138 0.000 1.144 126 Y CB -0.487 38.062 38.460 0.148 0.000 0.995 126 Y HN -0.238 nan 8.280 nan 0.000 0.513 127 V N 0.304 120.177 119.914 -0.068 0.000 2.287 127 V HA -0.299 3.821 4.120 0.000 0.000 0.248 127 V C 2.243 178.280 176.094 -0.095 0.000 1.053 127 V CA 2.196 64.400 62.300 -0.161 0.000 1.027 127 V CB -1.123 30.707 31.823 0.013 0.000 0.646 127 V HN 0.504 nan 8.190 nan 0.000 0.447 128 F N 1.220 121.128 119.950 -0.071 0.000 2.102 128 F HA -0.188 4.339 4.527 0.000 0.000 0.298 128 F C 2.613 178.286 175.800 -0.212 0.000 1.105 128 F CA 1.970 59.919 58.000 -0.084 0.000 1.239 128 F CB -0.288 38.689 39.000 -0.040 0.000 0.991 128 F HN 0.067 nan 8.300 nan 0.000 0.474 129 S N 0.566 116.177 115.700 -0.150 0.000 2.382 129 S HA -0.187 4.283 4.470 0.000 0.000 0.228 129 S C 1.872 176.177 174.600 -0.491 0.000 1.027 129 S CA 1.349 59.266 58.200 -0.472 0.000 0.991 129 S CB -0.636 61.991 63.200 -0.955 0.000 0.823 129 S HN 0.406 nan 8.310 nan 0.000 0.469 130 L N 1.692 122.653 121.223 -0.437 0.000 2.027 130 L HA 0.041 4.381 4.340 0.000 0.000 0.206 130 L C 1.985 178.709 176.870 -0.243 0.000 1.074 130 L CA 1.575 56.210 54.840 -0.341 0.000 0.745 130 L CB -0.484 41.272 42.059 -0.504 0.000 0.898 130 L HN 0.262 nan 8.230 nan 0.000 0.433 131 L N -0.813 120.287 121.223 -0.204 0.000 2.083 131 L HA -0.166 4.174 4.340 0.000 0.000 0.209 131 L C 2.053 178.882 176.870 -0.068 0.000 1.083 131 L CA 1.776 56.568 54.840 -0.080 0.000 0.752 131 L CB -0.946 41.023 42.059 -0.150 0.000 0.899 131 L HN 0.543 nan 8.230 nan 0.000 0.433 132 T N -4.890 109.507 114.554 -0.261 0.000 3.105 132 T HA 0.145 4.495 4.350 0.000 0.000 0.253 132 T C 1.331 176.018 174.700 -0.023 0.000 1.047 132 T CA 0.367 62.346 62.100 -0.202 0.000 0.944 132 T CB 0.445 69.032 68.868 -0.469 0.000 1.016 132 T HN 0.267 nan 8.240 nan 0.000 0.544 133 G N -0.126 108.681 108.800 0.013 0.000 3.233 133 G HA2 0.267 4.227 3.960 0.000 0.000 0.234 133 G HA3 0.267 4.227 3.960 0.000 0.000 0.234 133 G C -0.208 174.773 174.900 0.134 0.000 1.137 133 G CA -0.592 44.589 45.100 0.136 0.000 0.763 133 G HN 0.511 nan 8.290 nan 0.000 0.549 134 Y N 0.682 121.044 120.300 0.104 0.000 2.597 134 Y HA 0.339 4.889 4.550 0.000 0.000 0.336 134 Y C 1.247 177.251 175.900 0.172 0.000 1.216 134 Y CA -0.359 57.823 58.100 0.136 0.000 1.463 134 Y CB 0.506 39.024 38.460 0.097 0.000 1.303 134 Y HN 0.320 nan 8.280 nan 0.000 0.576 135 C N 0.406 119.943 119.300 0.396 0.000 3.320 135 C HA 0.525 4.985 4.460 0.000 0.000 0.335 135 C C -0.963 174.209 174.990 0.303 0.000 1.430 135 C CA -1.359 57.840 59.018 0.302 0.000 1.271 135 C CB 1.420 29.315 27.740 0.258 0.000 1.609 135 C HN 0.649 nan 8.230 nan 0.000 0.457 136 E N 1.728 122.015 120.200 0.146 0.000 2.383 136 E HA 0.392 4.742 4.350 0.000 0.000 0.264 136 E C -2.323 174.173 176.600 -0.174 0.000 1.050 136 E CA -1.252 55.175 56.400 0.045 0.000 0.896 136 E CB 0.307 30.011 29.700 0.006 0.000 0.982 136 E HN 0.510 nan 8.360 nan 0.000 0.424 137 P HA 0.045 nan 4.420 nan 0.000 0.267 137 P C -2.250 174.700 177.300 -0.583 0.000 1.200 137 P CA -0.635 62.003 63.100 -0.770 0.000 0.772 137 P CB -0.170 31.339 31.700 -0.318 0.000 0.855 138 P HA 0.051 nan 4.420 nan 0.000 0.274 138 P C -0.537 176.640 177.300 -0.204 0.000 1.237 138 P CA -0.102 62.800 63.100 -0.330 0.000 0.793 138 P CB 0.269 31.814 31.700 -0.259 0.000 0.977 139 T N 0.957 115.436 114.554 -0.124 0.000 2.905 139 T HA 0.282 4.632 4.350 0.000 0.000 0.299 139 T C 1.409 176.068 174.700 -0.068 0.000 1.024 139 T CA 1.684 63.735 62.100 -0.082 0.000 1.151 139 T CB -0.481 68.354 68.868 -0.055 0.000 0.987 139 T HN 0.845 nan 8.240 nan 0.000 0.535 140 G N 2.043 110.811 108.800 -0.054 0.000 2.213 140 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 140 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 140 G C 0.137 175.019 174.900 -0.031 0.000 0.991 140 G CA -0.141 44.938 45.100 -0.035 0.000 0.629 140 G HN 0.790 nan 8.290 nan 0.000 0.517 141 V N 2.259 122.141 119.914 -0.053 0.000 2.407 141 V HA 0.668 4.788 4.120 0.000 0.000 0.278 141 V C 0.424 176.504 176.094 -0.022 0.000 1.037 141 V CA 0.197 62.480 62.300 -0.029 0.000 0.900 141 V CB 1.587 33.374 31.823 -0.060 0.000 0.983 141 V HN 1.020 nan 8.190 nan 0.000 0.459 142 S N 6.074 121.779 115.700 0.008 0.000 2.659 142 S HA 0.735 5.205 4.470 0.000 0.000 0.312 142 S C -0.974 173.641 174.600 0.026 0.000 1.114 142 S CA -0.772 57.431 58.200 0.005 0.000 1.063 142 S CB 1.054 64.253 63.200 -0.001 0.000 0.996 142 S HN 0.456 nan 8.310 nan 0.000 0.478 143 L N 3.566 124.804 121.223 0.023 0.000 2.325 143 L HA 0.534 4.874 4.340 0.000 0.000 0.279 143 L C 0.825 177.692 176.870 -0.004 0.000 1.054 143 L CA -1.044 53.814 54.840 0.029 0.000 0.804 143 L CB 1.040 43.124 42.059 0.041 0.000 1.200 143 L HN 0.615 nan 8.230 nan 0.000 0.436 144 R N 1.379 121.882 120.500 0.005 0.000 2.738 144 R HA 0.128 4.468 4.340 0.000 0.000 0.268 144 R C -0.299 175.982 176.300 -0.032 0.000 1.062 144 R CA -0.625 55.472 56.100 -0.005 0.000 1.158 144 R CB 0.278 30.584 30.300 0.011 0.000 1.046 144 R HN 0.526 nan 8.270 nan 0.000 0.493 145 E N 0.116 120.296 120.200 -0.034 0.000 2.481 145 E HA -0.010 4.341 4.350 0.000 0.000 0.263 145 E C 0.950 177.521 176.600 -0.047 0.000 0.992 145 E CA 1.146 57.515 56.400 -0.051 0.000 0.938 145 E CB 0.248 29.931 29.700 -0.028 0.000 0.933 145 E HN 0.836 nan 8.360 nan 0.000 0.453 146 G N 2.292 111.043 108.800 -0.082 0.000 2.217 146 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 146 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 146 G C 0.063 174.962 174.900 -0.001 0.000 0.990 146 G CA -0.158 44.937 45.100 -0.009 0.000 0.627 146 G HN 0.362 nan 8.290 nan 0.000 0.522 147 L N 0.162 121.310 121.223 -0.125 0.000 2.325 147 L HA 0.747 5.087 4.340 0.000 0.000 0.278 147 L C -0.139 176.579 176.870 -0.253 0.000 1.023 147 L CA -1.353 53.466 54.840 -0.035 0.000 0.811 147 L CB 1.299 43.378 42.059 0.034 0.000 1.249 147 L HN 0.085 nan 8.230 nan 0.000 0.431 148 Y N 0.820 121.190 120.300 0.117 0.000 2.509 148 Y HA 0.364 4.914 4.550 0.000 0.000 0.341 148 Y C -0.329 175.702 175.900 0.220 0.000 1.038 148 Y CA -0.806 57.412 58.100 0.196 0.000 1.089 148 Y CB 1.665 40.279 38.460 0.257 0.000 1.241 148 Y HN 0.287 nan 8.280 nan 0.000 0.468 149 F N 3.830 123.936 119.950 0.261 0.000 2.424 149 F HA 0.375 4.902 4.527 0.000 0.000 0.356 149 F C -0.259 175.629 175.800 0.146 0.000 1.110 149 F CA -0.191 57.912 58.000 0.172 0.000 1.161 149 F CB 0.308 39.379 39.000 0.118 0.000 1.115 149 F HN 0.456 nan 8.300 nan 0.000 0.507 150 N N 8.345 126.678 118.700 -0.611 0.000 2.533 150 N HA 0.250 4.990 4.740 0.000 0.000 0.289 150 N C -2.252 172.896 175.510 -0.603 0.000 1.103 150 N CA -1.776 50.965 53.050 -0.516 0.000 0.877 150 N CB 2.472 40.639 38.487 -0.532 0.000 1.419 150 N HN 0.261 nan 8.380 nan 0.000 0.517 151 P HA -0.108 nan 4.420 nan 0.000 0.223 151 P C 0.558 177.628 177.300 -0.383 0.000 1.144 151 P CA 1.112 63.956 63.100 -0.426 0.000 0.783 151 P CB 0.206 31.762 31.700 -0.241 0.000 0.771 152 Y N -1.999 118.270 120.300 -0.051 0.000 2.510 152 Y HA 0.201 4.751 4.550 0.000 0.000 0.273 152 Y C 1.318 177.366 175.900 0.247 0.000 1.119 152 Y CA -0.315 57.843 58.100 0.096 0.000 1.286 152 Y CB -0.426 38.078 38.460 0.074 0.000 1.061 152 Y HN -0.164 nan 8.280 nan 0.000 0.542 153 F N 2.852 122.855 119.950 0.087 0.000 2.412 153 F HA 0.388 4.915 4.527 0.000 0.000 0.348 153 F C -2.395 173.434 175.800 0.049 0.000 1.102 153 F CA -3.946 54.130 58.000 0.126 0.000 1.196 153 F CB 0.662 39.670 39.000 0.014 0.000 1.144 153 F HN -0.214 nan 8.300 nan 0.000 0.541 154 P HA 0.206 nan 4.420 nan 0.000 0.263 154 P C 0.366 177.453 177.300 -0.354 0.000 1.195 154 P CA 1.404 64.246 63.100 -0.429 0.000 0.762 154 P CB 0.554 31.971 31.700 -0.473 0.000 0.799 155 G N 3.032 111.746 108.800 -0.145 0.000 2.253 155 G HA2 -0.342 3.619 3.960 0.000 0.000 0.251 155 G HA3 -0.342 3.619 3.960 0.000 0.000 0.251 155 G C 0.682 175.594 174.900 0.020 0.000 0.998 155 G CA 0.490 45.566 45.100 -0.039 0.000 0.621 155 G HN 0.480 nan 8.290 nan 0.000 0.524 156 Q N -2.413 117.385 119.800 -0.004 0.000 2.324 156 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 156 Q C 0.772 176.729 176.000 -0.073 0.000 0.645 156 Q CA 2.312 58.021 55.803 -0.156 0.000 1.377 156 Q CB -2.049 26.507 28.738 -0.303 0.000 1.486 156 Q HN 2.276 nan 8.270 nan 0.000 0.796 157 A N 0.430 123.367 122.820 0.195 0.000 2.267 157 A HA 0.727 5.048 4.320 0.000 0.000 0.315 157 A C -0.580 177.136 177.584 0.220 0.000 1.297 157 A CA -0.445 51.709 52.037 0.194 0.000 0.865 157 A CB 0.667 19.776 19.000 0.182 0.000 1.165 157 A HN 0.323 nan 8.150 nan 0.000 0.513 158 I N 2.198 122.771 120.570 0.005 0.000 2.562 158 I HA 0.571 4.741 4.170 0.000 0.000 0.301 158 I C 1.133 177.244 176.117 -0.011 0.000 1.003 158 I CA -0.555 60.528 61.300 -0.361 0.000 1.127 158 I CB 2.181 39.737 38.000 -0.741 0.000 1.304 158 I HN 0.609 nan 8.210 nan 0.000 0.446 159 G N 6.419 115.184 108.800 -0.058 0.000 2.985 159 G HA2 0.066 4.026 3.960 0.000 0.000 0.209 159 G HA3 0.066 4.026 3.960 0.000 0.000 0.209 159 G C 0.370 175.317 174.900 0.078 0.000 1.165 159 G CA -0.197 44.953 45.100 0.084 0.000 0.776 159 G HN 0.523 nan 8.290 nan 0.000 0.541 160 M N 1.755 121.357 119.600 0.003 0.000 2.180 160 M HA 0.710 5.190 4.480 0.000 0.000 0.350 160 M C 0.023 176.156 176.300 -0.278 0.000 1.125 160 M CA -0.686 54.577 55.300 -0.062 0.000 1.031 160 M CB 1.560 34.171 32.600 0.018 0.000 1.623 160 M HN 0.019 nan 8.290 nan 0.000 0.451 161 A N 6.164 128.604 122.820 -0.633 0.000 2.332 161 A HA 0.606 4.926 4.320 0.000 0.000 0.258 161 A C -2.526 174.560 177.584 -0.831 0.000 1.087 161 A CA -1.438 49.831 52.037 -1.280 0.000 0.802 161 A CB -0.549 17.812 19.000 -1.065 0.000 1.042 161 A HN 0.638 nan 8.150 nan 0.000 0.489 162 P HA 0.001 nan 4.420 nan 0.000 0.255 162 P C -1.766 175.303 177.300 -0.385 0.000 1.173 162 P CA -0.323 62.144 63.100 -1.055 0.000 0.780 162 P CB 0.190 31.404 31.700 -0.811 0.000 0.758 163 P HA 0.009 nan 4.420 nan 0.000 0.227 163 P C 0.354 177.553 177.300 -0.168 0.000 1.161 163 P CA 0.945 63.976 63.100 -0.115 0.000 0.788 163 P CB 0.359 32.023 31.700 -0.059 0.000 0.822 164 I N -2.761 117.693 120.570 -0.193 0.000 2.892 164 I HA 0.699 4.869 4.170 0.000 0.000 0.306 164 I C -0.997 174.962 176.117 -0.264 0.000 1.078 164 I CA -1.620 59.434 61.300 -0.410 0.000 1.032 164 I CB 2.142 39.979 38.000 -0.272 0.000 1.229 164 I HN -0.174 nan 8.210 nan 0.000 0.435 165 Y N 0.232 120.484 120.300 -0.080 0.000 2.779 165 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 165 Y C -1.045 174.823 175.900 -0.053 0.000 1.252 165 Y CA -1.556 56.506 58.100 -0.063 0.000 1.072 165 Y CB -0.064 38.353 38.460 -0.071 0.000 1.343 165 Y HN 0.475 nan 8.280 nan 0.000 0.450 166 N N 1.986 120.786 118.700 0.167 0.000 2.357 166 N HA 0.031 4.772 4.740 0.000 0.000 0.257 166 N C -0.192 175.377 175.510 0.099 0.000 1.250 166 N CA 1.422 54.524 53.050 0.088 0.000 0.862 166 N CB -0.024 38.512 38.487 0.081 0.000 1.066 166 N HN 0.865 nan 8.380 nan 0.000 0.468 167 E N -1.534 118.661 120.200 -0.008 0.000 2.971 167 E HA -0.213 4.137 4.350 0.000 0.000 0.278 167 E C 0.663 177.219 176.600 -0.074 0.000 1.009 167 E CA 0.211 56.586 56.400 -0.042 0.000 0.862 167 E CB -1.553 28.154 29.700 0.012 0.000 1.436 167 E HN 0.388 nan 8.360 nan 0.000 0.434 168 V N 0.098 119.874 119.914 -0.230 0.000 2.688 168 V HA -0.053 4.067 4.120 0.000 0.000 0.256 168 V C 0.892 176.821 176.094 -0.274 0.000 1.084 168 V CA 2.210 64.279 62.300 -0.384 0.000 1.103 168 V CB -0.176 31.096 31.823 -0.919 0.000 0.688 168 V HN 0.322 nan 8.190 nan 0.000 0.480 169 L N -2.402 118.630 121.223 -0.319 0.000 2.765 169 L HA 0.714 5.054 4.340 0.000 0.000 0.263 169 L C -1.362 175.271 176.870 -0.395 0.000 1.068 169 L CA -1.087 53.549 54.840 -0.341 0.000 0.903 169 L CB 2.006 43.814 42.059 -0.418 0.000 1.512 169 L HN -0.088 nan 8.230 nan 0.000 0.404 170 E N 0.965 120.969 120.200 -0.327 0.000 2.158 170 E HA 0.529 4.879 4.350 0.000 0.000 0.271 170 E C -1.578 174.883 176.600 -0.232 0.000 0.911 170 E CA -0.492 55.764 56.400 -0.239 0.000 0.767 170 E CB 1.929 31.566 29.700 -0.105 0.000 1.120 170 E HN 0.323 nan 8.360 nan 0.000 0.405 171 F N 2.497 122.438 119.950 -0.016 0.000 2.389 171 F HA 0.036 4.564 4.527 0.000 0.000 0.337 171 F C 1.763 177.566 175.800 0.006 0.000 1.112 171 F CA -0.671 57.325 58.000 -0.006 0.000 1.192 171 F CB 0.668 39.666 39.000 -0.003 0.000 1.185 171 F HN 0.533 nan 8.300 nan 0.000 0.552 172 D N 0.173 120.727 120.400 0.256 0.000 2.264 172 D HA -0.181 4.459 4.640 0.000 0.000 0.208 172 D C 0.735 177.099 176.300 0.107 0.000 0.966 172 D CA 1.211 55.299 54.000 0.148 0.000 0.864 172 D CB -0.555 40.336 40.800 0.151 0.000 0.933 172 D HN 0.627 nan 8.370 nan 0.000 0.499 173 D N -1.736 118.728 120.400 0.106 0.000 2.363 173 D HA 0.234 4.874 4.640 0.000 0.000 0.214 173 D C 1.644 177.982 176.300 0.063 0.000 1.093 173 D CA 0.314 54.346 54.000 0.053 0.000 0.837 173 D CB 0.146 40.947 40.800 0.002 0.000 0.948 173 D HN 0.269 nan 8.370 nan 0.000 0.507 174 G N -0.127 108.736 108.800 0.106 0.000 2.199 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 174 G C 0.544 175.512 174.900 0.115 0.000 0.982 174 G CA 0.296 45.453 45.100 0.094 0.000 0.632 174 G HN 0.445 nan 8.290 nan 0.000 0.529 175 T N 3.485 118.115 114.554 0.127 0.000 2.849 175 T HA 0.366 4.716 4.350 0.000 0.000 0.289 175 T C -1.904 172.929 174.700 0.222 0.000 1.010 175 T CA 0.322 62.492 62.100 0.116 0.000 1.161 175 T CB 0.850 69.709 68.868 -0.014 0.000 0.989 175 T HN 0.189 nan 8.240 nan 0.000 0.523 176 P HA 0.190 nan 4.420 nan 0.000 0.262 176 P C -0.542 176.875 177.300 0.195 0.000 1.199 176 P CA -0.149 63.030 63.100 0.132 0.000 0.763 176 P CB 0.297 32.047 31.700 0.084 0.000 0.790 177 A N 3.274 126.185 122.820 0.151 0.000 3.077 177 A HA 0.264 4.584 4.320 0.000 0.000 0.255 177 A C 0.856 178.473 177.584 0.055 0.000 1.728 177 A CA -0.184 51.916 52.037 0.105 0.000 1.383 177 A CB -1.172 17.711 19.000 -0.195 0.000 1.097 177 A HN 0.533 nan 8.150 nan 0.000 0.634 178 T N -2.249 112.363 114.554 0.097 0.000 2.868 178 T HA 0.287 4.638 4.350 0.000 0.000 0.292 178 T C 1.262 175.996 174.700 0.057 0.000 1.028 178 T CA -0.118 62.022 62.100 0.067 0.000 1.059 178 T CB 0.678 69.591 68.868 0.074 0.000 0.991 178 T HN 0.439 nan 8.240 nan 0.000 0.531 179 M N 1.653 121.272 119.600 0.032 0.000 2.082 179 M HA -0.185 4.296 4.480 0.000 0.000 0.258 179 M C 2.384 178.687 176.300 0.004 0.000 1.069 179 M CA 2.562 57.861 55.300 -0.002 0.000 1.102 179 M CB -0.568 32.032 32.600 0.001 0.000 1.336 179 M HN 0.925 nan 8.290 nan 0.000 0.404 180 S N -0.526 115.197 115.700 0.038 0.000 2.382 180 S HA -0.242 4.228 4.470 0.000 0.000 0.228 180 S C 1.737 176.461 174.600 0.207 0.000 1.027 180 S CA 1.478 59.736 58.200 0.096 0.000 0.991 180 S CB -0.602 62.695 63.200 0.162 0.000 0.823 180 S HN 0.647 nan 8.310 nan 0.000 0.469 181 Q N 1.472 121.369 119.800 0.163 0.000 2.079 181 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 181 Q C 2.052 178.191 176.000 0.231 0.000 0.974 181 Q CA 1.830 57.740 55.803 0.178 0.000 0.840 181 Q CB -0.804 28.038 28.738 0.173 0.000 0.898 181 Q HN 0.432 nan 8.270 nan 0.000 0.430 182 V N 0.809 120.863 119.914 0.234 0.000 2.343 182 V HA -0.258 3.862 4.120 0.000 0.000 0.247 182 V C 2.276 178.490 176.094 0.200 0.000 1.051 182 V CA 1.776 64.230 62.300 0.257 0.000 1.036 182 V CB -1.236 30.633 31.823 0.077 0.000 0.654 182 V HN 0.523 nan 8.190 nan 0.000 0.451 183 A N -0.252 122.657 122.820 0.147 0.000 1.898 183 A HA -0.205 4.115 4.320 0.000 0.000 0.216 183 A C 2.359 180.216 177.584 0.455 0.000 1.181 183 A CA 1.856 53.984 52.037 0.153 0.000 0.620 183 A CB -0.493 18.372 19.000 -0.225 0.000 0.819 183 A HN 0.385 nan 8.150 nan 0.000 0.442 184 K N 0.106 120.851 120.400 0.574 0.000 2.063 184 K HA -0.198 4.122 4.320 0.000 0.000 0.208 184 K C 1.195 178.026 176.600 0.384 0.000 1.048 184 K CA 1.986 58.553 56.287 0.467 0.000 0.928 184 K CB -0.456 32.150 32.500 0.177 0.000 0.713 184 K HN 0.427 nan 8.250 nan 0.000 0.442 185 D N 0.405 120.959 120.400 0.256 0.000 2.123 185 D HA -0.121 4.519 4.640 0.000 0.000 0.200 185 D C 1.892 178.334 176.300 0.236 0.000 0.976 185 D CA 0.718 54.826 54.000 0.180 0.000 0.831 185 D CB -0.234 40.593 40.800 0.045 0.000 0.974 185 D HN 0.036 nan 8.370 nan 0.000 0.469 186 V N 0.460 120.528 119.914 0.257 0.000 2.515 186 V HA -0.207 3.913 4.120 0.000 0.000 0.250 186 V C 2.311 178.574 176.094 0.281 0.000 1.058 186 V CA 1.344 63.815 62.300 0.285 0.000 1.064 186 V CB -0.277 31.676 31.823 0.216 0.000 0.675 186 V HN 0.252 nan 8.190 nan 0.000 0.461 187 C N -0.341 119.104 119.300 0.241 0.000 2.440 187 C HA -0.104 4.356 4.460 0.000 0.000 0.278 187 C C 2.769 177.745 174.990 -0.024 0.000 1.295 187 C CA 1.643 60.725 59.018 0.107 0.000 1.738 187 C CB -1.264 26.574 27.740 0.163 0.000 1.987 187 C HN 0.662 nan 8.230 nan 0.000 0.492 188 T N 0.827 115.435 114.554 0.090 0.000 2.777 188 T HA -0.141 4.210 4.350 0.000 0.000 0.266 188 T C 1.477 176.177 174.700 0.001 0.000 1.040 188 T CA 1.438 63.537 62.100 -0.001 0.000 1.141 188 T CB -0.396 68.543 68.868 0.118 0.000 0.868 188 T HN 0.568 nan 8.240 nan 0.000 0.444 189 F N 1.887 121.850 119.950 0.022 0.000 2.146 189 F HA 0.058 4.585 4.527 0.000 0.000 0.298 189 F C 1.784 177.664 175.800 0.134 0.000 1.096 189 F CA 0.959 59.023 58.000 0.108 0.000 1.275 189 F CB -0.549 38.551 39.000 0.167 0.000 1.008 189 F HN 0.039 nan 8.300 nan 0.000 0.480 190 L N -0.033 121.117 121.223 -0.120 0.000 2.201 190 L HA -0.156 4.184 4.340 0.000 0.000 0.212 190 L C 2.568 179.264 176.870 -0.289 0.000 1.105 190 L CA 1.219 55.899 54.840 -0.266 0.000 0.775 190 L CB -0.606 41.409 42.059 -0.074 0.000 0.913 190 L HN 0.114 nan 8.230 nan 0.000 0.440 191 R N -0.082 120.264 120.500 -0.257 0.000 2.075 191 R HA -0.230 4.110 4.340 0.000 0.000 0.232 191 R C 2.112 178.229 176.300 -0.306 0.000 1.126 191 R CA 1.627 57.549 56.100 -0.298 0.000 0.963 191 R CB -0.739 29.298 30.300 -0.438 0.000 0.858 191 R HN 0.411 nan 8.270 nan 0.000 0.435 192 W N 0.664 121.697 121.300 -0.446 0.000 2.358 192 W HA -0.056 4.604 4.660 0.000 0.000 0.303 192 W C 1.869 178.150 176.519 -0.398 0.000 1.208 192 W CA 2.055 59.164 57.345 -0.393 0.000 1.274 192 W CB -0.567 28.677 29.460 -0.360 0.000 1.138 192 W HN 0.187 nan 8.180 nan 0.000 0.515 193 A N 0.690 123.085 122.820 -0.709 0.000 1.933 193 A HA -0.034 4.286 4.320 0.000 0.000 0.218 193 A C 2.087 179.186 177.584 -0.809 0.000 1.175 193 A CA 2.453 53.915 52.037 -0.958 0.000 0.628 193 A CB -1.397 17.133 19.000 -0.783 0.000 0.814 193 A HN 0.450 nan 8.150 nan 0.000 0.444 194 A N -1.326 121.159 122.820 -0.560 0.000 2.021 194 A HA 0.150 4.470 4.320 0.000 0.000 0.216 194 A C 1.231 178.640 177.584 -0.291 0.000 1.163 194 A CA 1.208 53.007 52.037 -0.397 0.000 0.676 194 A CB -0.039 18.869 19.000 -0.154 0.000 0.818 194 A HN 0.521 nan 8.150 nan 0.000 0.453 195 E N -0.120 119.875 120.200 -0.342 0.000 3.666 195 E HA 0.183 4.533 4.350 0.000 0.000 0.230 195 E C -2.164 174.260 176.600 -0.293 0.000 1.235 195 E CA -1.604 54.662 56.400 -0.223 0.000 1.096 195 E CB 1.091 30.750 29.700 -0.068 0.000 1.287 195 E HN 0.205 nan 8.360 nan 0.000 0.406 196 P HA -0.198 nan 4.420 nan 0.000 0.222 196 P C 0.870 178.125 177.300 -0.077 0.000 1.147 196 P CA 0.960 63.753 63.100 -0.511 0.000 0.790 196 P CB 0.246 31.532 31.700 -0.689 0.000 0.780 197 E N -0.598 119.571 120.200 -0.051 0.000 2.502 197 E HA -0.185 4.165 4.350 0.000 0.000 0.194 197 E C 1.776 178.431 176.600 0.092 0.000 1.062 197 E CA 0.183 56.610 56.400 0.045 0.000 0.867 197 E CB -1.211 28.487 29.700 -0.003 0.000 0.888 197 E HN 0.371 nan 8.360 nan 0.000 0.510 198 H N 2.515 121.587 119.070 0.003 0.000 2.267 198 H HA -0.192 4.364 4.556 0.000 0.000 0.291 198 H C 0.772 176.148 175.328 0.080 0.000 1.094 198 H CA 2.591 58.653 56.048 0.025 0.000 1.227 198 H CB 0.090 29.850 29.762 -0.005 0.000 1.351 198 H HN 0.154 nan 8.280 nan 0.000 0.483 199 D N -0.893 119.692 120.400 0.309 0.000 2.144 199 D HA -0.115 4.525 4.640 0.000 0.000 0.199 199 D C 2.305 178.706 176.300 0.170 0.000 0.984 199 D CA 1.101 55.249 54.000 0.248 0.000 0.834 199 D CB -0.667 40.322 40.800 0.314 0.000 0.955 199 D HN 0.631 nan 8.370 nan 0.000 0.465 200 H N 0.661 119.763 119.070 0.053 0.000 2.389 200 H HA -0.048 4.508 4.556 0.000 0.000 0.299 200 H C 2.247 177.566 175.328 -0.015 0.000 1.081 200 H CA 0.982 57.043 56.048 0.021 0.000 1.345 200 H CB 0.378 30.156 29.762 0.027 0.000 1.393 200 H HN 0.077 nan 8.280 nan 0.000 0.520 201 R N 0.940 121.436 120.500 -0.008 0.000 2.096 201 R HA -0.101 4.239 4.340 0.000 0.000 0.235 201 R C 1.910 178.159 176.300 -0.085 0.000 1.127 201 R CA 1.567 57.602 56.100 -0.109 0.000 0.968 201 R CB -0.250 29.983 30.300 -0.111 0.000 0.861 201 R HN 0.237 nan 8.270 nan 0.000 0.440 202 K N 0.449 120.801 120.400 -0.079 0.000 2.097 202 K HA -0.085 4.235 4.320 0.000 0.000 0.205 202 K C 2.342 178.939 176.600 -0.005 0.000 1.050 202 K CA 1.249 57.499 56.287 -0.060 0.000 0.938 202 K CB -0.165 32.283 32.500 -0.086 0.000 0.718 202 K HN 0.213 nan 8.250 nan 0.000 0.442 203 R N 1.057 121.583 120.500 0.043 0.000 2.075 203 R HA -0.040 4.300 4.340 0.000 0.000 0.232 203 R C 2.214 178.540 176.300 0.043 0.000 1.126 203 R CA 1.303 57.445 56.100 0.069 0.000 0.963 203 R CB -0.060 30.323 30.300 0.139 0.000 0.858 203 R HN 0.143 nan 8.270 nan 0.000 0.435 204 M N -0.487 119.121 119.600 0.012 0.000 2.229 204 M HA -0.061 4.419 4.480 0.000 0.000 0.264 204 M C 2.235 178.512 176.300 -0.037 0.000 1.063 204 M CA 1.633 56.908 55.300 -0.041 0.000 1.114 204 M CB -0.275 32.234 32.600 -0.152 0.000 1.387 204 M HN 0.387 nan 8.290 nan 0.000 0.420 205 G N 0.618 109.394 108.800 -0.039 0.000 2.418 205 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 205 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 205 G C 1.396 176.285 174.900 -0.018 0.000 1.158 205 G CA 0.631 45.710 45.100 -0.034 0.000 0.771 205 G HN 0.360 nan 8.290 nan 0.000 0.545 206 L N 0.593 121.812 121.223 -0.007 0.000 2.046 206 L HA 0.061 4.401 4.340 0.000 0.000 0.208 206 L C 2.662 179.532 176.870 0.000 0.000 1.077 206 L CA 1.991 56.832 54.840 0.000 0.000 0.747 206 L CB -0.437 41.628 42.059 0.010 0.000 0.896 206 L HN 0.141 nan 8.230 nan 0.000 0.432 207 K N -1.120 119.281 120.400 0.002 0.000 2.097 207 K HA -0.154 4.166 4.320 0.000 0.000 0.205 207 K C 2.093 178.690 176.600 -0.005 0.000 1.050 207 K CA 1.490 57.779 56.287 0.002 0.000 0.938 207 K CB -0.350 32.154 32.500 0.007 0.000 0.718 207 K HN 0.359 nan 8.250 nan 0.000 0.442 208 M N 1.356 120.949 119.600 -0.013 0.000 2.086 208 M HA -0.136 4.344 4.480 0.000 0.000 0.261 208 M C 1.883 178.175 176.300 -0.013 0.000 1.067 208 M CA 1.629 56.919 55.300 -0.016 0.000 1.116 208 M CB -0.373 32.211 32.600 -0.026 0.000 1.348 208 M HN 0.149 nan 8.290 nan 0.000 0.407 209 L N 0.102 121.318 121.223 -0.012 0.000 2.046 209 L HA -0.243 4.097 4.340 0.000 0.000 0.208 209 L C 2.488 179.354 176.870 -0.006 0.000 1.077 209 L CA 1.027 55.860 54.840 -0.011 0.000 0.747 209 L CB -0.704 41.350 42.059 -0.009 0.000 0.896 209 L HN 0.332 nan 8.230 nan 0.000 0.432 210 L N -1.352 119.869 121.223 -0.003 0.000 2.083 210 L HA -0.233 4.107 4.340 0.000 0.000 0.209 210 L C 2.570 179.440 176.870 0.000 0.000 1.083 210 L CA 0.909 55.749 54.840 -0.000 0.000 0.752 210 L CB -0.329 41.731 42.059 0.002 0.000 0.899 210 L HN 0.323 nan 8.230 nan 0.000 0.433 211 M N -0.984 118.615 119.600 -0.001 0.000 2.200 211 M HA -0.128 4.352 4.480 0.000 0.000 0.265 211 M C 2.115 178.415 176.300 -0.001 0.000 1.066 211 M CA 1.727 57.026 55.300 -0.000 0.000 1.127 211 M CB -0.143 32.456 32.600 -0.002 0.000 1.379 211 M HN 0.078 nan 8.290 nan 0.000 0.420 212 M N -1.020 118.578 119.600 -0.004 0.000 2.254 212 M HA 0.085 4.565 4.480 0.000 0.000 0.265 212 M C 2.108 178.405 176.300 -0.004 0.000 1.066 212 M CA 1.335 56.632 55.300 -0.006 0.000 1.123 212 M CB -1.881 30.711 32.600 -0.012 0.000 1.388 212 M HN 0.417 nan 8.290 nan 0.000 0.425 213 G N 0.023 108.821 108.800 -0.004 0.000 2.470 213 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 213 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 213 G C 1.528 176.432 174.900 0.005 0.000 1.121 213 G CA 0.586 45.685 45.100 -0.002 0.000 0.766 213 G HN 0.389 nan 8.290 nan 0.000 0.553 214 L N -0.084 121.143 121.223 0.007 0.000 2.116 214 L HA 0.357 4.697 4.340 0.000 0.000 0.200 214 L C 2.648 179.528 176.870 0.017 0.000 1.084 214 L CA 1.020 55.866 54.840 0.011 0.000 0.766 214 L CB -0.583 41.481 42.059 0.009 0.000 0.930 214 L HN 0.118 nan 8.230 nan 0.000 0.453 215 L N -0.666 120.565 121.223 0.014 0.000 2.042 215 L HA -0.236 4.104 4.340 0.000 0.000 0.210 215 L C 2.571 179.459 176.870 0.030 0.000 1.076 215 L CA 1.345 56.197 54.840 0.019 0.000 0.749 215 L CB -0.657 41.410 42.059 0.013 0.000 0.893 215 L HN 0.341 nan 8.230 nan 0.000 0.432 216 L N -0.087 121.149 121.223 0.022 0.000 1.994 216 L HA -0.146 4.194 4.340 0.000 0.000 0.208 216 L C 0.004 176.915 176.870 0.067 0.000 1.071 216 L CA 1.469 56.325 54.840 0.026 0.000 0.745 216 L CB -1.899 40.153 42.059 -0.011 0.000 0.892 216 L HN 0.249 nan 8.230 nan 0.000 0.431 217 P HA -0.175 nan 4.420 nan 0.000 0.218 217 P C 1.867 179.247 177.300 0.133 0.000 1.149 217 P CA 1.510 64.683 63.100 0.122 0.000 0.817 217 P CB 0.083 31.829 31.700 0.078 0.000 0.785 218 L N -0.717 120.554 121.223 0.080 0.000 2.027 218 L HA -0.098 4.242 4.340 0.000 0.000 0.206 218 L C 2.737 179.647 176.870 0.065 0.000 1.074 218 L CA 1.197 56.071 54.840 0.056 0.000 0.745 218 L CB -1.151 40.927 42.059 0.031 0.000 0.898 218 L HN -0.181 nan 8.230 nan 0.000 0.433 219 V N -1.002 118.961 119.914 0.081 0.000 2.515 219 V HA -0.302 3.818 4.120 0.000 0.000 0.250 219 V C 2.217 178.395 176.094 0.140 0.000 1.058 219 V CA 1.524 63.877 62.300 0.089 0.000 1.064 219 V CB -0.678 31.193 31.823 0.079 0.000 0.675 219 V HN 0.404 nan 8.190 nan 0.000 0.461 220 Y N 1.492 121.804 120.300 0.019 0.000 2.293 220 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 220 Y C 2.311 178.234 175.900 0.038 0.000 1.137 220 Y CA 0.966 59.077 58.100 0.018 0.000 1.202 220 Y CB -0.495 37.967 38.460 0.003 0.000 0.990 220 Y HN 0.161 nan 8.280 nan 0.000 0.537 221 A N -0.063 122.752 122.820 -0.009 0.000 1.968 221 A HA -0.126 4.194 4.320 0.000 0.000 0.217 221 A C 2.270 179.842 177.584 -0.021 0.000 1.169 221 A CA 1.594 53.583 52.037 -0.080 0.000 0.638 221 A CB -0.657 18.334 19.000 -0.015 0.000 0.812 221 A HN 0.532 nan 8.150 nan 0.000 0.446 222 M N -0.752 118.860 119.600 0.020 0.000 2.175 222 M HA -0.109 4.371 4.480 0.000 0.000 0.264 222 M C 2.302 178.678 176.300 0.126 0.000 1.063 222 M CA 1.497 56.831 55.300 0.057 0.000 1.119 222 M CB -0.207 32.422 32.600 0.047 0.000 1.377 222 M HN 0.317 nan 8.290 nan 0.000 0.415 223 K N 0.778 121.239 120.400 0.101 0.000 2.002 223 K HA -0.146 4.174 4.320 0.000 0.000 0.209 223 K C 1.977 178.682 176.600 0.175 0.000 1.048 223 K CA 1.484 57.872 56.287 0.169 0.000 0.930 223 K CB -0.146 32.420 32.500 0.110 0.000 0.714 223 K HN 0.228 nan 8.250 nan 0.000 0.438 224 R N -0.138 120.339 120.500 -0.039 0.000 2.096 224 R HA -0.158 4.182 4.340 0.000 0.000 0.235 224 R C 2.354 178.700 176.300 0.076 0.000 1.127 224 R CA 1.619 57.688 56.100 -0.051 0.000 0.968 224 R CB -1.082 29.066 30.300 -0.254 0.000 0.861 224 R HN 0.526 nan 8.270 nan 0.000 0.440 225 H N 1.533 120.601 119.070 -0.003 0.000 2.267 225 H HA -0.072 4.484 4.556 0.000 0.000 0.297 225 H C 1.862 177.208 175.328 0.030 0.000 1.080 225 H CA 1.896 57.948 56.048 0.008 0.000 1.278 225 H CB 0.219 29.980 29.762 -0.002 0.000 1.365 225 H HN -0.128 nan 8.280 nan 0.000 0.489 226 K N -0.047 120.408 120.400 0.091 0.000 2.026 226 K HA -0.173 4.147 4.320 0.000 0.000 0.208 226 K C 2.194 178.734 176.600 -0.100 0.000 1.048 226 K CA 1.417 57.686 56.287 -0.030 0.000 0.929 226 K CB -0.883 31.640 32.500 0.037 0.000 0.713 226 K HN 0.471 nan 8.250 nan 0.000 0.439 227 W N 2.042 123.307 121.300 -0.058 0.000 2.525 227 W HA -0.124 4.536 4.660 0.000 0.000 0.259 227 W C 2.405 178.882 176.519 -0.070 0.000 1.253 227 W CA 1.462 58.775 57.345 -0.053 0.000 1.262 227 W CB -0.482 28.956 29.460 -0.036 0.000 1.122 227 W HN 0.186 nan 8.180 nan 0.000 0.607 228 S N -0.664 115.079 115.700 0.072 0.000 2.400 228 S HA -0.209 4.261 4.470 0.000 0.000 0.232 228 S C 1.770 176.353 174.600 -0.027 0.000 1.025 228 S CA 1.499 59.704 58.200 0.009 0.000 0.993 228 S CB -1.057 62.109 63.200 -0.056 0.000 0.808 228 S HN 0.091 nan 8.310 nan 0.000 0.478 229 V N 1.943 121.807 119.914 -0.083 0.000 2.332 229 V HA -0.127 3.993 4.120 0.000 0.000 0.248 229 V C 2.512 178.568 176.094 -0.062 0.000 1.055 229 V CA 1.917 64.161 62.300 -0.094 0.000 1.038 229 V CB -0.740 31.000 31.823 -0.139 0.000 0.651 229 V HN 0.505 nan 8.190 nan 0.000 0.450 230 L N -1.035 120.155 121.223 -0.056 0.000 2.127 230 L HA -0.009 4.331 4.340 0.000 0.000 0.203 230 L C 2.572 179.481 176.870 0.066 0.000 1.080 230 L CA 0.847 55.680 54.840 -0.011 0.000 0.768 230 L CB -0.584 41.448 42.059 -0.045 0.000 0.924 230 L HN 0.164 nan 8.230 nan 0.000 0.444 231 K N 0.413 120.880 120.400 0.112 0.000 2.209 231 K HA -0.090 4.230 4.320 0.000 0.000 0.204 231 K C 2.019 178.648 176.600 0.048 0.000 1.048 231 K CA 1.584 57.930 56.287 0.099 0.000 0.940 231 K CB -0.290 32.274 32.500 0.106 0.000 0.729 231 K HN 0.413 nan 8.250 nan 0.000 0.451 232 S N 0.290 116.006 115.700 0.026 0.000 2.539 232 S HA 0.050 4.520 4.470 0.000 0.000 0.221 232 S C 0.676 175.279 174.600 0.006 0.000 0.987 232 S CA -0.726 57.481 58.200 0.012 0.000 0.929 232 S CB -0.006 63.195 63.200 0.001 0.000 0.832 232 S HN 0.275 nan 8.310 nan 0.000 0.492 233 R N 1.620 122.122 120.500 0.005 0.000 2.734 233 R HA 0.361 4.701 4.340 0.000 0.000 0.266 233 R C -0.852 175.452 176.300 0.006 0.000 1.044 233 R CA -0.114 55.986 56.100 -0.001 0.000 1.128 233 R CB 0.264 30.559 30.300 -0.008 0.000 1.010 233 R HN 0.131 nan 8.270 nan 0.000 0.461 234 K N 2.726 123.129 120.400 0.005 0.000 2.375 234 K HA 0.468 4.788 4.320 0.000 0.000 0.249 234 K C -0.841 175.767 176.600 0.013 0.000 0.942 234 K CA -0.803 55.490 56.287 0.010 0.000 0.806 234 K CB 2.086 34.592 32.500 0.010 0.000 1.227 234 K HN 0.418 nan 8.250 nan 0.000 0.430 235 L N 1.129 122.363 121.223 0.018 0.000 2.333 235 L HA 0.845 5.185 4.340 0.000 0.000 0.269 235 L C -0.663 176.231 176.870 0.042 0.000 1.010 235 L CA -1.099 53.757 54.840 0.026 0.000 0.818 235 L CB 2.006 44.077 42.059 0.021 0.000 1.306 235 L HN 0.731 nan 8.230 nan 0.000 0.430 236 A N 1.262 124.118 122.820 0.060 0.000 2.455 236 A HA 0.630 4.950 4.320 0.000 0.000 0.300 236 A C -2.075 175.599 177.584 0.149 0.000 1.040 236 A CA -0.381 51.704 52.037 0.081 0.000 0.697 236 A CB 1.471 20.500 19.000 0.048 0.000 1.265 236 A HN 0.550 nan 8.150 nan 0.000 0.407 237 Y N 2.893 123.193 120.300 -0.001 0.000 2.334 237 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 237 Y C -0.072 175.827 175.900 -0.001 0.000 0.960 237 Y CA -1.352 56.748 58.100 -0.001 0.000 1.164 237 Y CB 1.168 39.628 38.460 -0.000 0.000 1.155 237 Y HN 0.594 nan 8.280 nan 0.000 0.478 238 R N 7.443 127.824 120.500 -0.199 0.000 2.868 238 R HA 0.284 4.624 4.340 0.000 0.000 0.289 238 R C -2.721 173.371 176.300 -0.347 0.000 1.443 238 R CA -1.462 54.487 56.100 -0.252 0.000 1.651 238 R CB 0.334 30.574 30.300 -0.099 0.000 1.242 238 R HN 0.563 nan 8.270 nan 0.000 0.621 239 P HA 0.230 nan 4.420 nan 0.000 0.275 239 P C -2.336 174.833 177.300 -0.218 0.000 1.228 239 P CA -1.076 61.773 63.100 -0.419 0.000 0.786 239 P CB 0.489 31.844 31.700 -0.575 0.000 0.927 240 P HA 0.193 nan 4.420 nan 0.000 0.271 240 P C -1.456 175.801 177.300 -0.073 0.000 1.216 240 P CA -0.013 63.039 63.100 -0.080 0.000 0.776 240 P CB 1.520 33.190 31.700 -0.049 0.000 0.881 241 K N 0.000 120.364 120.400 -0.059 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 241 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543