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 3dif_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVITQSPKF MSTSVGDRVS ITcKASQDVS TAVAWFQQKP GQSPKLLIYS DATA SEQUENCE ASYRYTGVPD RFTGSGSGTD FTFTISSVQA EDLAVYYcQQ HYSTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.000 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 2.984 123.560 120.570 0.009 0.000 2.505 2 I HA 0.149 4.320 4.170 0.001 0.000 0.287 2 I C 0.812 176.942 176.117 0.021 0.000 1.104 2 I CA -0.480 60.838 61.300 0.029 0.000 1.387 2 I CB 0.986 39.019 38.000 0.055 0.000 1.404 2 I HN 0.226 nan 8.210 nan 0.000 0.528 3 V N 8.730 128.659 119.914 0.025 0.000 2.546 3 V HA 0.438 4.558 4.120 0.001 0.000 0.284 3 V C -0.048 176.065 176.094 0.033 0.000 1.050 3 V CA -0.259 62.057 62.300 0.027 0.000 0.981 3 V CB 1.257 33.096 31.823 0.027 0.000 0.990 3 V HN 0.519 nan 8.190 nan 0.000 0.474 4 I N 5.856 126.446 120.570 0.033 0.000 2.382 4 I HA 0.358 4.529 4.170 0.001 0.000 0.286 4 I C -0.181 175.965 176.117 0.048 0.000 1.002 4 I CA -0.337 60.984 61.300 0.034 0.000 1.135 4 I CB 1.981 39.984 38.000 0.004 0.000 1.288 4 I HN 0.567 nan 8.210 nan 0.000 0.448 5 T N 5.850 120.439 114.554 0.059 0.000 2.749 5 T HA 0.336 4.687 4.350 0.001 0.000 0.287 5 T C -0.252 174.496 174.700 0.081 0.000 0.970 5 T CA -0.560 61.576 62.100 0.061 0.000 0.980 5 T CB 1.152 70.053 68.868 0.055 0.000 0.924 5 T HN 0.476 nan 8.240 nan 0.000 0.456 6 Q N 1.735 121.581 119.800 0.076 0.000 2.256 6 Q HA 0.641 4.982 4.340 0.001 0.000 0.257 6 Q C -0.665 175.385 176.000 0.084 0.000 0.936 6 Q CA -0.608 55.261 55.803 0.109 0.000 0.903 6 Q CB 1.643 30.444 28.738 0.105 0.000 1.263 6 Q HN 0.563 nan 8.270 nan 0.000 0.440 7 S N 2.633 118.403 115.700 0.116 0.000 2.541 7 S HA 0.589 5.059 4.470 0.001 0.000 0.280 7 S C -2.483 172.172 174.600 0.092 0.000 1.112 7 S CA -1.083 57.163 58.200 0.076 0.000 0.925 7 S CB 1.888 65.130 63.200 0.070 0.000 1.067 7 S HN 0.465 nan 8.310 nan 0.000 0.479 8 P HA 0.386 nan 4.420 nan 0.000 0.289 8 P C -0.041 177.225 177.300 -0.056 0.000 1.299 8 P CA -0.476 62.634 63.100 0.017 0.000 0.766 8 P CB 0.981 32.706 31.700 0.042 0.000 1.226 9 K N -1.182 119.113 120.400 -0.176 0.000 2.137 9 K HA 0.121 4.442 4.320 0.001 0.000 0.202 9 K C 0.171 176.338 176.600 -0.722 0.000 1.052 9 K CA 1.203 57.185 56.287 -0.508 0.000 0.961 9 K CB -0.118 31.944 32.500 -0.729 0.000 0.741 9 K HN 0.362 nan 8.250 nan 0.000 0.452 10 F N -0.405 119.576 119.950 0.051 0.000 2.588 10 F HA 0.514 5.042 4.527 0.001 0.000 0.314 10 F C -0.466 175.370 175.800 0.060 0.000 1.069 10 F CA -1.279 56.753 58.000 0.054 0.000 0.931 10 F CB 1.720 40.741 39.000 0.036 0.000 1.260 10 F HN -0.251 nan 8.300 nan 0.000 0.465 11 M N 1.178 120.939 119.600 0.269 0.000 2.413 11 M HA 0.570 5.051 4.480 0.001 0.000 0.287 11 M C -1.701 174.698 176.300 0.164 0.000 1.186 11 M CA -0.235 55.170 55.300 0.174 0.000 0.927 11 M CB 2.375 35.050 32.600 0.125 0.000 1.715 11 M HN 0.372 nan 8.290 nan 0.000 0.478 12 S N 1.985 117.765 115.700 0.133 0.000 2.478 12 S HA 0.908 5.379 4.470 0.001 0.000 0.312 12 S C -1.208 173.452 174.600 0.100 0.000 1.094 12 S CA -0.586 57.695 58.200 0.135 0.000 1.081 12 S CB 1.405 64.692 63.200 0.145 0.000 1.007 12 S HN 0.717 nan 8.310 nan 0.000 0.475 13 T N 1.865 116.472 114.554 0.090 0.000 2.952 13 T HA 0.427 4.777 4.350 0.001 0.000 0.305 13 T C -0.242 174.477 174.700 0.032 0.000 1.064 13 T CA -0.695 61.435 62.100 0.049 0.000 1.008 13 T CB 1.641 70.527 68.868 0.029 0.000 1.078 13 T HN 0.397 nan 8.240 nan 0.000 0.459 14 S N 1.255 116.962 115.700 0.011 0.000 2.603 14 S HA 0.375 4.846 4.470 0.001 0.000 0.268 14 S C 0.555 175.141 174.600 -0.024 0.000 1.317 14 S CA -0.760 57.433 58.200 -0.012 0.000 1.012 14 S CB 0.646 63.837 63.200 -0.015 0.000 0.926 14 S HN 0.559 nan 8.310 nan 0.000 0.539 15 V N 2.499 122.392 119.914 -0.035 0.000 2.493 15 V HA 0.391 4.512 4.120 0.001 0.000 0.292 15 V C 1.415 177.484 176.094 -0.042 0.000 1.016 15 V CA 1.552 63.829 62.300 -0.038 0.000 1.097 15 V CB -0.229 31.570 31.823 -0.040 0.000 0.947 15 V HN 1.265 nan 8.190 nan 0.000 0.479 16 G N 4.180 112.949 108.800 -0.052 0.000 2.253 16 G HA2 -0.164 3.797 3.960 0.001 0.000 0.209 16 G HA3 -0.164 3.797 3.960 0.001 0.000 0.209 16 G C -0.127 174.734 174.900 -0.064 0.000 0.997 16 G CA -0.046 45.019 45.100 -0.058 0.000 0.640 16 G HN 0.664 nan 8.290 nan 0.000 0.496 17 D N 0.056 120.421 120.400 -0.058 0.000 2.348 17 D HA 0.601 5.241 4.640 0.001 0.000 0.249 17 D C 0.658 176.908 176.300 -0.084 0.000 1.110 17 D CA -0.338 53.627 54.000 -0.059 0.000 0.967 17 D CB 0.776 41.553 40.800 -0.038 0.000 1.139 17 D HN 0.356 nan 8.370 nan 0.000 0.466 18 R N 0.439 120.887 120.500 -0.087 0.000 2.404 18 R HA 0.602 4.943 4.340 0.001 0.000 0.291 18 R C -1.432 174.803 176.300 -0.108 0.000 1.025 18 R CA -0.557 55.472 56.100 -0.117 0.000 0.991 18 R CB 0.665 30.899 30.300 -0.111 0.000 1.053 18 R HN 0.223 nan 8.270 nan 0.000 0.479 19 V N 1.756 121.583 119.914 -0.147 0.000 2.760 19 V HA 0.396 4.517 4.120 0.001 0.000 0.309 19 V C -0.846 175.143 176.094 -0.175 0.000 1.077 19 V CA -0.896 61.329 62.300 -0.126 0.000 0.910 19 V CB 2.199 33.960 31.823 -0.103 0.000 1.008 19 V HN 0.775 nan 8.190 nan 0.000 0.424 20 S N 4.323 119.951 115.700 -0.120 0.000 2.561 20 S HA 0.733 5.204 4.470 0.001 0.000 0.303 20 S C -0.541 174.029 174.600 -0.050 0.000 1.110 20 S CA -0.415 57.709 58.200 -0.127 0.000 1.034 20 S CB 1.216 64.357 63.200 -0.099 0.000 1.010 20 S HN 0.569 nan 8.310 nan 0.000 0.482 21 I N 3.004 123.550 120.570 -0.039 0.000 2.437 21 I HA 0.439 4.610 4.170 0.001 0.000 0.298 21 I C 0.555 176.762 176.117 0.149 0.000 0.984 21 I CA -0.545 60.801 61.300 0.077 0.000 1.214 21 I CB 1.952 40.033 38.000 0.135 0.000 1.365 21 I HN 0.574 nan 8.210 nan 0.000 0.469 22 T N 1.680 116.374 114.554 0.233 0.000 2.918 22 T HA 0.525 4.876 4.350 0.001 0.000 0.286 22 T C -0.766 174.177 174.700 0.405 0.000 1.026 22 T CA -0.761 61.517 62.100 0.296 0.000 1.031 22 T CB 1.740 70.711 68.868 0.173 0.000 1.046 22 T HN 0.708 nan 8.240 nan 0.000 0.479 23 c N 3.564 122.435 118.600 0.451 0.000 2.432 23 c HA 0.672 5.242 4.570 0.001 0.000 0.334 23 c C -0.511 173.770 174.090 0.318 0.000 1.155 23 c CA -0.711 55.825 56.329 0.345 0.000 1.335 23 c CB 0.164 42.831 42.510 0.260 0.000 1.964 23 c HN 1.055 nan 8.230 nan 0.000 0.444 24 K N 4.141 124.662 120.400 0.203 0.000 2.206 24 K HA 0.732 5.053 4.320 0.001 0.000 0.264 24 K C -0.332 176.356 176.600 0.147 0.000 0.967 24 K CA -0.062 56.328 56.287 0.171 0.000 0.844 24 K CB 1.750 34.315 32.500 0.109 0.000 1.099 24 K HN 0.872 nan 8.250 nan 0.000 0.441 25 A N 1.895 124.817 122.820 0.170 0.000 2.324 25 A HA 0.262 4.583 4.320 0.001 0.000 0.330 25 A C 0.966 178.599 177.584 0.081 0.000 1.165 25 A CA -0.424 51.687 52.037 0.123 0.000 0.813 25 A CB 0.973 20.074 19.000 0.168 0.000 1.197 25 A HN 0.847 nan 8.150 nan 0.000 0.484 26 S N 1.016 116.751 115.700 0.059 0.000 2.423 26 S HA -0.042 4.429 4.470 0.001 0.000 0.231 26 S C 0.657 175.281 174.600 0.039 0.000 1.014 26 S CA 1.199 59.425 58.200 0.044 0.000 0.965 26 S CB -0.447 62.776 63.200 0.038 0.000 0.785 26 S HN 0.954 nan 8.310 nan 0.000 0.495 27 Q N 0.030 119.856 119.800 0.042 0.000 2.565 27 Q HA 0.445 4.786 4.340 0.001 0.000 0.294 27 Q C -1.854 174.147 176.000 0.001 0.000 1.005 27 Q CA -1.036 54.782 55.803 0.027 0.000 0.771 27 Q CB 0.416 29.177 28.738 0.038 0.000 1.486 27 Q HN 0.071 nan 8.270 nan 0.000 0.422 28 D N 0.470 120.843 120.400 -0.045 0.000 2.520 28 D HA 0.080 4.721 4.640 0.001 0.000 0.243 28 D C 0.493 176.578 176.300 -0.359 0.000 1.160 28 D CA 0.293 54.213 54.000 -0.132 0.000 0.877 28 D CB 0.929 41.647 40.800 -0.136 0.000 1.150 28 D HN 0.495 nan 8.370 nan 0.000 0.494 29 V N 0.735 120.483 119.914 -0.277 0.000 3.070 29 V HA 0.308 4.429 4.120 0.001 0.000 0.345 29 V C 0.984 176.911 176.094 -0.278 0.000 1.403 29 V CA 0.023 62.057 62.300 -0.443 0.000 1.155 29 V CB -0.764 31.029 31.823 -0.049 0.000 1.140 29 V HN 0.676 nan 8.190 nan 0.000 0.505 30 S N 2.327 117.889 115.700 -0.230 0.000 4.050 30 S HA -0.312 4.159 4.470 0.001 0.000 0.602 30 S C 1.250 175.974 174.600 0.206 0.000 2.030 30 S CA 2.732 60.932 58.200 -0.001 0.000 4.208 30 S CB -1.565 61.660 63.200 0.042 0.000 0.290 30 S HN 1.561 nan 8.310 nan 0.000 0.615 31 T N -1.474 113.202 114.554 0.204 0.000 3.248 31 T HA 0.668 5.018 4.350 0.001 0.000 0.271 31 T C 0.056 174.850 174.700 0.157 0.000 1.005 31 T CA 0.531 62.790 62.100 0.265 0.000 0.902 31 T CB 0.491 69.493 68.868 0.223 0.000 1.102 31 T HN 0.992 nan 8.240 nan 0.000 0.548 32 A N 1.242 124.126 122.820 0.107 0.000 3.117 32 A HA 0.618 4.938 4.320 0.001 0.000 0.255 32 A C 0.119 177.650 177.584 -0.088 0.000 1.583 32 A CA -0.368 51.702 52.037 0.055 0.000 1.234 32 A CB -0.589 18.511 19.000 0.167 0.000 1.076 32 A HN 0.464 nan 8.150 nan 0.000 0.653 33 V N 0.440 120.242 119.914 -0.186 0.000 2.540 33 V HA 0.710 4.830 4.120 0.001 0.000 0.302 33 V C 0.225 176.186 176.094 -0.223 0.000 1.035 33 V CA -0.262 61.806 62.300 -0.387 0.000 0.873 33 V CB 1.600 32.854 31.823 -0.948 0.000 0.992 33 V HN 0.681 nan 8.190 nan 0.000 0.428 34 A N 4.202 126.865 122.820 -0.261 0.000 2.355 34 A HA 0.878 5.199 4.320 0.001 0.000 0.324 34 A C -1.716 175.647 177.584 -0.368 0.000 1.117 34 A CA -0.543 51.367 52.037 -0.213 0.000 0.785 34 A CB 1.043 19.929 19.000 -0.190 0.000 1.254 34 A HN 0.798 nan 8.150 nan 0.000 0.453 35 W N 0.912 122.036 121.300 -0.294 0.000 2.529 35 W HA 0.678 5.338 4.660 0.001 0.000 0.321 35 W C -1.106 175.129 176.519 -0.474 0.000 1.047 35 W CA -0.092 57.091 57.345 -0.270 0.000 1.216 35 W CB 1.532 30.789 29.460 -0.338 0.000 1.357 35 W HN 0.489 nan 8.180 nan 0.000 0.489 36 F N 1.785 121.842 119.950 0.179 0.000 2.532 36 F HA 0.387 4.914 4.527 0.001 0.000 0.321 36 F C 0.124 175.964 175.800 0.066 0.000 1.089 36 F CA -1.222 56.847 58.000 0.114 0.000 0.926 36 F CB 1.953 41.032 39.000 0.131 0.000 1.168 36 F HN 0.157 nan 8.300 nan 0.000 0.459 37 Q N 3.028 122.891 119.800 0.106 0.000 2.333 37 Q HA 0.348 4.689 4.340 0.001 0.000 0.268 37 Q C -1.478 174.466 176.000 -0.094 0.000 1.007 37 Q CA -0.700 54.983 55.803 -0.201 0.000 0.810 37 Q CB 1.874 30.473 28.738 -0.232 0.000 1.264 37 Q HN 0.800 nan 8.270 nan 0.000 0.452 38 Q N 4.125 123.847 119.800 -0.129 0.000 2.363 38 Q HA 0.332 4.673 4.340 0.001 0.000 0.265 38 Q C -1.329 174.633 176.000 -0.063 0.000 1.032 38 Q CA -0.492 55.293 55.803 -0.031 0.000 0.746 38 Q CB 1.221 30.008 28.738 0.082 0.000 1.237 38 Q HN 0.485 nan 8.270 nan 0.000 0.475 39 K N 3.853 124.227 120.400 -0.044 0.000 2.118 39 K HA 0.394 4.715 4.320 0.001 0.000 0.264 39 K C -2.376 174.226 176.600 0.002 0.000 1.000 39 K CA -1.921 54.354 56.287 -0.021 0.000 0.929 39 K CB 0.516 33.011 32.500 -0.007 0.000 1.021 39 K HN 0.437 nan 8.250 nan 0.000 0.463 40 P HA -0.149 nan 4.420 nan 0.000 0.259 40 P C 0.625 177.934 177.300 0.016 0.000 1.163 40 P CA 1.144 64.259 63.100 0.024 0.000 0.760 40 P CB 0.096 31.814 31.700 0.031 0.000 0.762 41 G N 1.885 110.694 108.800 0.015 0.000 2.168 41 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 41 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 41 G C -0.003 174.897 174.900 -0.000 0.000 0.977 41 G CA -0.021 45.084 45.100 0.008 0.000 0.659 41 G HN 0.608 nan 8.290 nan 0.000 0.533 42 Q N -0.085 119.714 119.800 -0.003 0.000 2.399 42 Q HA 0.624 4.964 4.340 0.001 0.000 0.276 42 Q C 0.307 176.295 176.000 -0.019 0.000 1.098 42 Q CA -0.243 55.555 55.803 -0.007 0.000 0.827 42 Q CB 1.841 30.578 28.738 -0.001 0.000 1.386 42 Q HN 0.497 nan 8.270 nan 0.000 0.443 43 S N 0.630 116.315 115.700 -0.024 0.000 2.585 43 S HA 0.389 4.860 4.470 0.001 0.000 0.273 43 S C -2.372 172.210 174.600 -0.031 0.000 1.339 43 S CA -1.167 57.007 58.200 -0.043 0.000 1.028 43 S CB 0.063 63.240 63.200 -0.038 0.000 0.906 43 S HN 0.290 nan 8.310 nan 0.000 0.528 44 P HA 0.197 nan 4.420 nan 0.000 0.268 44 P C -0.709 176.650 177.300 0.099 0.000 1.208 44 P CA -0.196 62.907 63.100 0.005 0.000 0.777 44 P CB 0.342 31.963 31.700 -0.130 0.000 0.875 45 K N 2.511 123.003 120.400 0.153 0.000 2.376 45 K HA 0.375 4.696 4.320 0.001 0.000 0.257 45 K C -1.011 175.653 176.600 0.107 0.000 0.939 45 K CA -0.996 55.358 56.287 0.112 0.000 0.809 45 K CB 0.799 33.322 32.500 0.039 0.000 1.121 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 6.308 127.518 121.223 -0.022 0.000 2.418 46 L HA 0.139 4.480 4.340 0.001 0.000 0.274 46 L C -0.063 176.693 176.870 -0.191 0.000 1.135 46 L CA 0.550 55.174 54.840 -0.361 0.000 0.870 46 L CB 0.324 42.052 42.059 -0.551 0.000 1.154 46 L HN 0.872 nan 8.230 nan 0.000 0.462 47 L N 5.130 126.258 121.223 -0.158 0.000 2.435 47 L HA 0.308 4.649 4.340 0.001 0.000 0.195 47 L C 0.048 177.020 176.870 0.170 0.000 1.072 47 L CA 0.001 54.857 54.840 0.026 0.000 0.833 47 L CB 0.162 42.211 42.059 -0.016 0.000 1.081 47 L HN 0.434 nan 8.230 nan 0.000 0.485 48 I N 0.255 120.917 120.570 0.153 0.000 2.498 48 I HA 0.278 4.448 4.170 0.001 0.000 0.290 48 I C -0.883 175.346 176.117 0.185 0.000 1.032 48 I CA -0.579 60.863 61.300 0.236 0.000 1.073 48 I CB 1.548 39.759 38.000 0.351 0.000 1.251 48 I HN 0.050 nan 8.210 nan 0.000 0.426 49 Y N 2.300 122.668 120.300 0.112 0.000 2.598 49 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 49 Y C 0.936 176.937 175.900 0.168 0.000 1.038 49 Y CA -1.353 56.776 58.100 0.048 0.000 1.100 49 Y CB 1.289 39.747 38.460 -0.003 0.000 1.281 49 Y HN 0.624 nan 8.280 nan 0.000 0.488 50 S N 0.716 116.500 115.700 0.140 0.000 3.581 50 S HA -0.201 4.269 4.470 0.001 0.000 0.354 50 S C 0.996 175.696 174.600 0.168 0.000 1.059 50 S CA 1.362 59.648 58.200 0.143 0.000 1.060 50 S CB -1.734 61.562 63.200 0.160 0.000 0.908 50 S HN 2.528 nan 8.310 nan 0.000 0.475 51 A N -1.062 121.844 122.820 0.144 0.000 2.070 51 A HA -0.322 3.999 4.320 0.001 0.000 0.231 51 A C 1.713 179.414 177.584 0.195 0.000 0.501 51 A CA 2.409 54.593 52.037 0.244 0.000 1.119 51 A CB -2.553 16.654 19.000 0.345 0.000 1.430 51 A HN 2.235 nan 8.150 nan 0.000 0.706 52 S N -2.707 113.001 115.700 0.012 0.000 2.733 52 S HA 0.545 5.015 4.470 0.001 0.000 0.247 52 S C -0.009 174.366 174.600 -0.375 0.000 1.043 52 S CA 0.240 58.337 58.200 -0.172 0.000 1.066 52 S CB 0.078 63.117 63.200 -0.269 0.000 1.045 52 S HN 0.777 nan 8.310 nan 0.000 0.586 53 Y N 3.045 123.166 120.300 -0.299 0.000 2.326 53 Y HA 0.526 5.077 4.550 0.002 0.000 0.337 53 Y C 0.798 176.497 175.900 -0.335 0.000 1.023 53 Y CA -0.968 56.851 58.100 -0.469 0.000 1.143 53 Y CB 0.828 38.713 38.460 -0.958 0.000 1.183 53 Y HN -0.017 nan 8.280 nan 0.000 0.485 54 R N 2.611 123.161 120.500 0.084 0.000 2.389 54 R HA 0.084 4.425 4.340 0.001 0.000 0.295 54 R C -0.607 175.936 176.300 0.405 0.000 1.075 54 R CA -0.521 55.709 56.100 0.217 0.000 1.005 54 R CB 0.532 30.932 30.300 0.167 0.000 0.987 54 R HN 0.646 nan 8.270 nan 0.000 0.452 55 Y N 1.572 122.065 120.300 0.322 0.000 2.296 55 Y HA -0.025 4.526 4.550 0.001 0.000 0.343 55 Y C 0.431 176.424 175.900 0.155 0.000 1.292 55 Y CA 0.196 58.462 58.100 0.276 0.000 1.490 55 Y CB 0.791 39.342 38.460 0.151 0.000 1.359 55 Y HN 0.515 nan 8.280 nan 0.000 0.599 56 T N 3.102 117.141 114.554 -0.859 0.000 2.908 56 T HA 0.296 4.647 4.350 0.001 0.000 0.301 56 T C 0.984 175.571 174.700 -0.189 0.000 1.019 56 T CA 1.393 63.184 62.100 -0.517 0.000 1.152 56 T CB -0.366 68.091 68.868 -0.684 0.000 0.966 56 T HN 1.129 nan 8.240 nan 0.000 0.540 57 G N 1.884 110.648 108.800 -0.060 0.000 2.212 57 G HA2 -0.272 3.688 3.960 0.001 0.000 0.266 57 G HA3 -0.272 3.688 3.960 0.001 0.000 0.266 57 G C 0.373 175.322 174.900 0.081 0.000 0.978 57 G CA 0.165 45.275 45.100 0.016 0.000 0.632 57 G HN 1.410 nan 8.290 nan 0.000 0.537 58 V N -0.296 119.688 119.914 0.117 0.000 2.614 58 V HA 0.701 4.822 4.120 0.001 0.000 0.291 58 V C -1.128 175.104 176.094 0.229 0.000 1.049 58 V CA -1.845 60.561 62.300 0.178 0.000 1.038 58 V CB 0.808 32.736 31.823 0.175 0.000 0.980 58 V HN 0.112 nan 8.190 nan 0.000 0.481 59 P HA 0.173 nan 4.420 nan 0.000 0.268 59 P C 0.058 177.479 177.300 0.203 0.000 1.208 59 P CA -0.021 63.227 63.100 0.247 0.000 0.777 59 P CB 0.399 32.253 31.700 0.257 0.000 0.875 60 D N 0.993 121.432 120.400 0.066 0.000 2.371 60 D HA -0.084 4.557 4.640 0.001 0.000 0.221 60 D C 1.681 177.934 176.300 -0.078 0.000 0.986 60 D CA 0.593 54.600 54.000 0.011 0.000 0.899 60 D CB -0.064 40.730 40.800 -0.011 0.000 0.902 60 D HN 0.513 nan 8.370 nan 0.000 0.530 61 R N -0.067 120.320 120.500 -0.187 0.000 2.236 61 R HA -0.006 4.334 4.340 0.001 0.000 0.208 61 R C 0.194 176.197 176.300 -0.494 0.000 1.036 61 R CA 0.246 56.123 56.100 -0.372 0.000 1.001 61 R CB -0.363 29.643 30.300 -0.490 0.000 0.896 61 R HN -0.071 nan 8.270 nan 0.000 0.464 62 F N 2.473 122.350 119.950 -0.123 0.000 2.420 62 F HA 0.303 4.830 4.527 0.001 0.000 0.352 62 F C 0.460 176.141 175.800 -0.198 0.000 1.108 62 F CA -0.273 57.606 58.000 -0.202 0.000 1.162 62 F CB 1.625 40.645 39.000 0.035 0.000 1.118 62 F HN -0.008 nan 8.300 nan 0.000 0.510 63 T N -0.093 114.335 114.554 -0.210 0.000 2.903 63 T HA 0.867 5.218 4.350 0.001 0.000 0.299 63 T C -0.437 174.144 174.700 -0.199 0.000 1.093 63 T CA -1.029 60.974 62.100 -0.162 0.000 1.002 63 T CB 1.817 70.572 68.868 -0.190 0.000 1.127 63 T HN 0.826 nan 8.240 nan 0.000 0.488 64 G N 0.337 109.101 108.800 -0.061 0.000 2.563 64 G HA2 0.713 4.674 3.960 0.001 0.000 0.302 64 G HA3 0.713 4.674 3.960 0.001 0.000 0.302 64 G C -0.902 174.015 174.900 0.029 0.000 1.301 64 G CA -0.723 44.382 45.100 0.008 0.000 0.965 64 G HN 1.375 nan 8.290 nan 0.000 0.480 65 S N -0.834 114.926 115.700 0.101 0.000 2.579 65 S HA 0.959 5.430 4.470 0.001 0.000 0.272 65 S C -0.234 174.466 174.600 0.166 0.000 1.141 65 S CA -0.103 58.145 58.200 0.080 0.000 0.843 65 S CB 1.914 65.109 63.200 -0.008 0.000 1.122 65 S HN 2.583 nan 8.310 nan 0.000 0.468 66 G N 0.322 109.168 108.800 0.077 0.000 2.326 66 G HA2 0.477 4.438 3.960 0.001 0.000 0.413 66 G HA3 0.477 4.438 3.960 0.001 0.000 0.413 66 G C -0.888 173.922 174.900 -0.151 0.000 1.444 66 G CA -0.175 44.851 45.100 -0.124 0.000 1.002 66 G HN 2.136 nan 8.290 nan 0.000 0.649 67 S N -0.589 114.856 115.700 -0.425 0.000 2.537 67 S HA 0.962 5.433 4.470 0.001 0.000 0.270 67 S C 0.928 175.321 174.600 -0.346 0.000 1.142 67 S CA 0.656 58.728 58.200 -0.214 0.000 0.870 67 S CB 1.626 64.785 63.200 -0.068 0.000 1.112 67 S HN 2.978 nan 8.310 nan 0.000 0.466 68 G N 1.856 110.602 108.800 -0.091 0.000 4.026 68 G HA2 -0.328 3.633 3.960 0.001 0.000 0.309 68 G HA3 -0.328 3.633 3.960 0.001 0.000 0.309 68 G C 0.793 175.693 174.900 -0.000 0.000 1.411 68 G CA 0.848 45.907 45.100 -0.068 0.000 1.037 68 G HN 1.421 nan 8.290 nan 0.000 0.687 69 T N 1.074 115.552 114.554 -0.127 0.000 2.955 69 T HA 0.316 4.667 4.350 0.001 0.000 0.251 69 T C -0.371 174.298 174.700 -0.051 0.000 1.002 69 T CA 0.822 62.927 62.100 0.010 0.000 0.970 69 T CB 0.225 69.091 68.868 -0.002 0.000 1.091 69 T HN 0.479 nan 8.240 nan 0.000 0.495 70 D N 0.822 120.990 120.400 -0.385 0.000 2.391 70 D HA 0.515 5.155 4.640 0.001 0.000 0.245 70 D C -1.186 174.752 176.300 -0.604 0.000 1.069 70 D CA -0.209 53.628 54.000 -0.273 0.000 0.831 70 D CB 1.445 42.158 40.800 -0.145 0.000 1.204 70 D HN 0.157 nan 8.370 nan 0.000 0.503 71 F N 0.182 120.225 119.950 0.156 0.000 2.578 71 F HA 0.408 4.936 4.527 0.001 0.000 0.311 71 F C 0.405 176.411 175.800 0.343 0.000 1.094 71 F CA -0.587 57.567 58.000 0.256 0.000 0.923 71 F CB 2.401 41.589 39.000 0.312 0.000 1.230 71 F HN -0.080 nan 8.300 nan 0.000 0.450 72 T N 2.621 117.429 114.554 0.423 0.000 2.876 72 T HA 0.539 4.890 4.350 0.001 0.000 0.289 72 T C -1.803 172.886 174.700 -0.018 0.000 1.014 72 T CA -0.563 61.656 62.100 0.198 0.000 0.986 72 T CB 1.652 70.549 68.868 0.048 0.000 1.021 72 T HN 0.388 nan 8.240 nan 0.000 0.458 73 F N 2.088 121.696 119.950 -0.570 0.000 2.518 73 F HA 0.648 5.175 4.527 0.001 0.000 0.323 73 F C -0.711 174.782 175.800 -0.512 0.000 1.129 73 F CA -0.302 57.142 58.000 -0.928 0.000 0.920 73 F CB 1.693 39.470 39.000 -2.039 0.000 1.160 73 F HN 0.481 nan 8.300 nan 0.000 0.440 74 T N 7.297 121.211 114.554 -1.066 0.000 2.886 74 T HA 0.550 4.901 4.350 0.001 0.000 0.292 74 T C -0.593 173.611 174.700 -0.826 0.000 1.012 74 T CA -0.468 61.182 62.100 -0.750 0.000 0.982 74 T CB 1.518 70.139 68.868 -0.412 0.000 1.018 74 T HN 0.435 nan 8.240 nan 0.000 0.451 75 I N 3.000 123.197 120.570 -0.621 0.000 2.328 75 I HA 0.175 4.345 4.170 0.001 0.000 0.287 75 I C 1.629 177.525 176.117 -0.368 0.000 1.012 75 I CA -0.494 60.491 61.300 -0.524 0.000 1.195 75 I CB 1.624 39.371 38.000 -0.420 0.000 1.350 75 I HN 0.816 nan 8.210 nan 0.000 0.464 76 S N 3.123 118.618 115.700 -0.342 0.000 2.368 76 S HA -0.090 4.381 4.470 0.001 0.000 0.225 76 S C 0.941 175.422 174.600 -0.198 0.000 1.030 76 S CA 0.492 58.549 58.200 -0.239 0.000 0.999 76 S CB 0.038 63.112 63.200 -0.210 0.000 0.844 76 S HN 0.581 nan 8.310 nan 0.000 0.459 77 S N 0.720 116.287 115.700 -0.222 0.000 2.775 77 S HA 0.509 4.980 4.470 0.001 0.000 0.277 77 S C -0.836 173.658 174.600 -0.178 0.000 1.156 77 S CA -0.760 57.339 58.200 -0.167 0.000 1.081 77 S CB 1.304 64.423 63.200 -0.134 0.000 1.054 77 S HN 0.224 nan 8.310 nan 0.000 0.482 78 V N 6.125 125.958 119.914 -0.135 0.000 2.572 78 V HA 0.241 4.362 4.120 0.001 0.000 0.291 78 V C 0.496 176.551 176.094 -0.064 0.000 1.039 78 V CA 0.216 62.456 62.300 -0.099 0.000 1.055 78 V CB 1.015 32.807 31.823 -0.051 0.000 0.969 78 V HN 0.817 nan 8.190 nan 0.000 0.482 79 Q N 3.033 122.809 119.800 -0.039 0.000 2.215 79 Q HA 0.535 4.875 4.340 0.001 0.000 0.256 79 Q C 1.219 177.234 176.000 0.025 0.000 0.972 79 Q CA -0.252 55.545 55.803 -0.009 0.000 0.889 79 Q CB 1.710 30.447 28.738 -0.001 0.000 1.281 79 Q HN 0.764 nan 8.270 nan 0.000 0.456 80 A N 1.589 124.416 122.820 0.011 0.000 2.032 80 A HA -0.246 4.074 4.320 0.001 0.000 0.221 80 A C 1.410 179.017 177.584 0.037 0.000 1.165 80 A CA 1.996 54.038 52.037 0.009 0.000 0.645 80 A CB -0.341 18.651 19.000 -0.013 0.000 0.807 80 A HN 0.802 nan 8.150 nan 0.000 0.453 81 E N 0.283 120.521 120.200 0.062 0.000 2.481 81 E HA -0.021 4.330 4.350 0.001 0.000 0.195 81 E C 0.517 177.205 176.600 0.147 0.000 1.047 81 E CA 0.694 57.146 56.400 0.086 0.000 0.867 81 E CB -0.114 29.640 29.700 0.089 0.000 0.858 81 E HN 0.472 nan 8.360 nan 0.000 0.513 82 D N 0.904 121.418 120.400 0.189 0.000 2.363 82 D HA -0.017 4.624 4.640 0.001 0.000 0.220 82 D C 0.368 176.861 176.300 0.321 0.000 0.994 82 D CA 0.158 54.353 54.000 0.325 0.000 0.890 82 D CB -0.237 40.760 40.800 0.329 0.000 0.906 82 D HN 0.252 nan 8.370 nan 0.000 0.530 83 L N -0.409 120.929 121.223 0.192 0.000 2.654 83 L HA 0.410 4.750 4.340 0.001 0.000 0.271 83 L C -0.111 176.830 176.870 0.118 0.000 1.169 83 L CA -0.186 54.753 54.840 0.164 0.000 0.947 83 L CB 0.045 42.158 42.059 0.090 0.000 1.232 83 L HN -0.074 nan 8.230 nan 0.000 0.486 84 A N 3.193 126.084 122.820 0.119 0.000 2.511 84 A HA 0.757 5.078 4.320 0.001 0.000 0.293 84 A C -1.224 176.308 177.584 -0.086 0.000 1.098 84 A CA -0.401 51.591 52.037 -0.074 0.000 0.643 84 A CB 0.745 19.550 19.000 -0.325 0.000 1.302 84 A HN 0.597 nan 8.150 nan 0.000 0.446 85 V N 0.716 120.517 119.914 -0.188 0.000 2.394 85 V HA 0.482 4.603 4.120 0.001 0.000 0.282 85 V C -1.293 174.571 176.094 -0.384 0.000 1.031 85 V CA -0.160 62.024 62.300 -0.194 0.000 0.881 85 V CB 0.716 32.438 31.823 -0.169 0.000 0.982 85 V HN 0.647 nan 8.190 nan 0.000 0.451 86 Y N 4.160 124.358 120.300 -0.171 0.000 2.331 86 Y HA 0.607 5.158 4.550 0.001 0.000 0.338 86 Y C -0.376 175.446 175.900 -0.128 0.000 0.976 86 Y CA -0.468 57.594 58.100 -0.063 0.000 1.137 86 Y CB 1.295 39.766 38.460 0.018 0.000 1.172 86 Y HN 0.539 nan 8.280 nan 0.000 0.478 87 Y N 2.057 122.523 120.300 0.277 0.000 2.409 87 Y HA 0.542 5.093 4.550 0.001 0.000 0.339 87 Y C 0.341 176.295 175.900 0.090 0.000 1.033 87 Y CA -1.274 56.946 58.100 0.200 0.000 1.094 87 Y CB 1.274 39.825 38.460 0.152 0.000 1.210 87 Y HN 0.716 nan 8.280 nan 0.000 0.456 88 c N 1.573 120.083 118.600 -0.150 0.000 2.401 88 c HA 0.844 5.415 4.570 0.001 0.000 0.356 88 c C -0.646 173.297 174.090 -0.245 0.000 1.192 88 c CA -0.566 55.304 56.329 -0.765 0.000 2.028 88 c CB 1.361 42.923 42.510 -1.581 0.000 2.344 88 c HN 0.918 nan 8.230 nan 0.000 0.525 89 Q N 0.922 120.509 119.800 -0.356 0.000 2.340 89 Q HA 0.498 4.839 4.340 0.001 0.000 0.276 89 Q C -1.602 174.192 176.000 -0.344 0.000 1.048 89 Q CA -0.171 55.417 55.803 -0.357 0.000 0.832 89 Q CB 2.264 30.727 28.738 -0.459 0.000 1.373 89 Q HN 0.937 nan 8.270 nan 0.000 0.409 90 Q N 2.022 121.660 119.800 -0.270 0.000 2.245 90 Q HA 0.350 4.691 4.340 0.001 0.000 0.256 90 Q C -0.896 175.087 176.000 -0.028 0.000 0.942 90 Q CA -0.269 55.444 55.803 -0.151 0.000 0.896 90 Q CB 1.463 30.154 28.738 -0.077 0.000 1.272 90 Q HN 0.680 nan 8.270 nan 0.000 0.442 91 H N 2.337 121.347 119.070 -0.101 0.000 2.665 91 H HA 0.111 4.667 4.556 0.001 0.000 0.248 91 H C -0.731 174.549 175.328 -0.081 0.000 1.175 91 H CA -0.178 55.717 56.048 -0.256 0.000 0.952 91 H CB 0.530 29.950 29.762 -0.570 0.000 1.883 91 H HN 0.945 nan 8.280 nan 0.000 0.623 92 Y N 0.628 120.994 120.300 0.110 0.000 2.269 92 Y HA 0.176 4.727 4.550 0.002 0.000 0.294 92 Y C 0.417 176.460 175.900 0.239 0.000 1.120 92 Y CA 0.962 59.145 58.100 0.138 0.000 1.159 92 Y CB 0.586 39.103 38.460 0.096 0.000 1.024 92 Y HN 0.122 nan 8.280 nan 0.000 0.532 93 S N -0.591 115.280 115.700 0.285 0.000 2.540 93 S HA 0.350 4.821 4.470 0.001 0.000 0.275 93 S C -0.878 173.732 174.600 0.017 0.000 1.123 93 S CA -0.664 57.601 58.200 0.108 0.000 0.907 93 S CB 1.384 64.619 63.200 0.058 0.000 1.081 93 S HN 0.178 nan 8.310 nan 0.000 0.476 94 T N 4.633 118.971 114.554 -0.360 0.000 2.897 94 T HA 0.558 4.909 4.350 0.001 0.000 0.294 94 T C -2.295 172.150 174.700 -0.426 0.000 1.004 94 T CA -1.191 60.410 62.100 -0.831 0.000 1.106 94 T CB 0.363 68.607 68.868 -1.040 0.000 0.949 94 T HN 0.604 nan 8.240 nan 0.000 0.520 95 P HA 0.228 nan 4.420 nan 0.000 0.275 95 P C -1.052 176.019 177.300 -0.381 0.000 1.228 95 P CA -0.555 62.214 63.100 -0.551 0.000 0.786 95 P CB 0.495 32.004 31.700 -0.318 0.000 0.927 96 W N 1.699 122.857 121.300 -0.236 0.000 2.485 96 W HA 0.315 4.975 4.660 -0.000 0.000 0.315 96 W C 0.744 177.066 176.519 -0.327 0.000 1.304 96 W CA -0.713 56.434 57.345 -0.330 0.000 1.345 96 W CB 0.021 29.205 29.460 -0.460 0.000 1.368 96 W HN 0.256 nan 8.180 nan 0.000 0.497 97 T N 0.188 114.686 114.554 -0.094 0.000 2.902 97 T HA 0.637 4.987 4.350 0.001 0.000 0.283 97 T C -0.754 173.814 174.700 -0.221 0.000 1.009 97 T CA -0.821 61.222 62.100 -0.095 0.000 1.051 97 T CB 1.268 70.121 68.868 -0.025 0.000 0.999 97 T HN 0.158 nan 8.240 nan 0.000 0.474 98 F N 0.529 120.453 119.950 -0.044 0.000 2.458 98 F HA 0.632 5.160 4.527 0.002 0.000 0.330 98 F C 1.353 177.147 175.800 -0.010 0.000 1.082 98 F CA -0.605 57.359 58.000 -0.060 0.000 0.995 98 F CB 1.368 40.282 39.000 -0.144 0.000 1.170 98 F HN 0.972 nan 8.300 nan 0.000 0.478 99 G N 0.328 109.254 108.800 0.209 0.000 2.684 99 G HA2 0.337 4.298 3.960 0.001 0.000 0.255 99 G HA3 0.337 4.298 3.960 0.001 0.000 0.255 99 G C 0.976 176.031 174.900 0.257 0.000 1.219 99 G CA -0.211 44.987 45.100 0.165 0.000 0.901 99 G HN 0.942 nan 8.290 nan 0.000 0.548 100 G N -1.401 107.495 108.800 0.158 0.000 2.920 100 G HA2 0.497 4.458 3.960 0.001 0.000 0.208 100 G HA3 0.497 4.458 3.960 0.001 0.000 0.208 100 G C 0.942 175.898 174.900 0.092 0.000 1.159 100 G CA 0.904 46.090 45.100 0.144 0.000 0.784 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.667 107.115 108.800 -0.029 0.000 2.663 101 G HA2 0.156 4.116 3.960 0.001 0.000 0.686 101 G HA3 0.156 4.116 3.960 0.001 0.000 0.686 101 G C -0.623 174.140 174.900 -0.229 0.000 1.246 101 G CA -0.404 44.425 45.100 -0.450 0.000 0.795 101 G HN 0.612 nan 8.290 nan 0.000 0.627 102 T N 2.389 116.842 114.554 -0.169 0.000 2.847 102 T HA 0.477 4.828 4.350 0.001 0.000 0.291 102 T C 0.035 174.765 174.700 0.050 0.000 0.998 102 T CA -0.686 61.392 62.100 -0.037 0.000 0.967 102 T CB 1.598 70.523 68.868 0.096 0.000 0.954 102 T HN 0.601 nan 8.240 nan 0.000 0.441 103 K N 3.598 124.035 120.400 0.061 0.000 2.285 103 K HA 0.294 4.615 4.320 0.001 0.000 0.286 103 K C -0.764 175.997 176.600 0.269 0.000 1.072 103 K CA -0.698 55.708 56.287 0.198 0.000 0.913 103 K CB 0.588 33.286 32.500 0.331 0.000 1.067 103 K HN 0.414 nan 8.250 nan 0.000 0.479 104 L N 4.390 125.787 121.223 0.289 0.000 2.264 104 L HA 0.292 4.632 4.340 0.001 0.000 0.289 104 L C -0.094 176.917 176.870 0.233 0.000 1.044 104 L CA 0.170 55.176 54.840 0.277 0.000 0.807 104 L CB 1.064 43.339 42.059 0.361 0.000 1.192 104 L HN 0.602 nan 8.230 nan 0.000 0.425 105 E N 4.369 124.695 120.200 0.209 0.000 2.222 105 E HA 0.382 4.733 4.350 0.001 0.000 0.272 105 E C -1.118 175.583 176.600 0.168 0.000 0.982 105 E CA -0.928 55.595 56.400 0.204 0.000 0.842 105 E CB 1.365 31.207 29.700 0.236 0.000 1.144 105 E HN 0.490 nan 8.360 nan 0.000 0.397 106 I N 3.175 123.829 120.570 0.140 0.000 2.353 106 I HA 0.236 4.407 4.170 0.001 0.000 0.293 106 I C 0.354 176.506 176.117 0.058 0.000 0.992 106 I CA -0.401 60.938 61.300 0.065 0.000 1.268 106 I CB 0.999 38.992 38.000 -0.011 0.000 1.387 106 I HN 0.371 nan 8.210 nan 0.000 0.478 107 K N 6.709 127.129 120.400 0.033 0.000 2.249 107 K HA 0.503 4.824 4.320 0.001 0.000 0.280 107 K C 0.025 176.494 176.600 -0.219 0.000 1.033 107 K CA -0.449 55.836 56.287 -0.004 0.000 0.946 107 K CB 1.537 34.081 32.500 0.073 0.000 1.005 107 K HN 0.673 nan 8.250 nan 0.000 0.469 108 R N 0.164 120.369 120.500 -0.490 0.000 2.906 108 R HA 0.631 4.972 4.340 0.001 0.000 0.258 108 R C -1.154 175.007 176.300 -0.233 0.000 1.156 108 R CA -1.021 54.846 56.100 -0.388 0.000 0.996 108 R CB 0.588 30.602 30.300 -0.478 0.000 1.259 108 R HN 0.473 nan 8.270 nan 0.000 0.462 109 A N 0.839 123.590 122.820 -0.116 0.000 2.466 109 A HA 0.173 4.494 4.320 0.001 0.000 0.238 109 A C -0.560 177.074 177.584 0.083 0.000 1.074 109 A CA -0.100 51.935 52.037 -0.003 0.000 0.774 109 A CB -0.146 18.852 19.000 -0.003 0.000 1.015 109 A HN 0.651 nan 8.150 nan 0.000 0.498 110 D N 0.568 121.051 120.400 0.138 0.000 2.458 110 D HA 0.424 5.065 4.640 0.001 0.000 0.243 110 D C 0.094 176.476 176.300 0.136 0.000 1.146 110 D CA 1.291 55.397 54.000 0.177 0.000 0.877 110 D CB 1.004 41.843 40.800 0.066 0.000 1.176 110 D HN 0.697 nan 8.370 nan 0.000 0.461 111 A N 1.623 124.567 122.820 0.206 0.000 2.343 111 A HA 0.672 4.993 4.320 0.001 0.000 0.308 111 A C -0.263 177.463 177.584 0.236 0.000 1.092 111 A CA -0.729 51.427 52.037 0.199 0.000 0.751 111 A CB 1.371 20.510 19.000 0.232 0.000 1.203 111 A HN 0.532 nan 8.150 nan 0.000 0.452 112 A N 4.114 127.034 122.820 0.168 0.000 2.388 112 A HA 0.705 5.025 4.320 0.001 0.000 0.257 112 A C -2.256 175.485 177.584 0.262 0.000 1.095 112 A CA -1.293 50.859 52.037 0.192 0.000 0.791 112 A CB -0.269 18.795 19.000 0.106 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.222 nan 4.420 nan 0.000 0.278 113 P C -0.489 176.921 177.300 0.183 0.000 1.238 113 P CA -0.058 63.219 63.100 0.296 0.000 0.794 113 P CB 0.713 32.516 31.700 0.172 0.000 0.955 114 T N 2.031 116.698 114.554 0.188 0.000 2.739 114 T HA 0.260 4.611 4.350 0.001 0.000 0.298 114 T C 0.295 175.079 174.700 0.139 0.000 0.929 114 T CA -0.233 61.948 62.100 0.135 0.000 1.014 114 T CB -0.090 68.853 68.868 0.124 0.000 0.914 114 T HN 0.086 nan 8.240 nan 0.000 0.509 115 V N 3.273 123.242 119.914 0.092 0.000 2.539 115 V HA 0.699 4.820 4.120 0.001 0.000 0.292 115 V C 0.355 176.489 176.094 0.066 0.000 1.045 115 V CA -0.580 61.764 62.300 0.072 0.000 0.945 115 V CB 1.697 33.522 31.823 0.002 0.000 0.993 115 V HN 0.834 nan 8.190 nan 0.000 0.464 116 S N 4.329 120.085 115.700 0.093 0.000 2.603 116 S HA 0.612 5.083 4.470 0.001 0.000 0.274 116 S C -1.123 173.446 174.600 -0.053 0.000 1.168 116 S CA -0.492 57.720 58.200 0.020 0.000 0.963 116 S CB 1.156 64.450 63.200 0.156 0.000 1.078 116 S HN 0.686 nan 8.310 nan 0.000 0.477 117 I N 4.184 124.629 120.570 -0.209 0.000 2.577 117 I HA 0.677 4.847 4.170 0.001 0.000 0.305 117 I C -1.649 174.178 176.117 -0.482 0.000 0.986 117 I CA -0.976 60.245 61.300 -0.132 0.000 1.189 117 I CB 0.967 39.014 38.000 0.078 0.000 1.355 117 I HN 0.669 nan 8.210 nan 0.000 0.476 118 F N 6.311 126.208 119.950 -0.089 0.000 2.562 118 F HA 0.464 4.992 4.527 0.001 0.000 0.319 118 F C -2.297 173.280 175.800 -0.372 0.000 1.154 118 F CA -1.966 55.896 58.000 -0.229 0.000 0.931 118 F CB 1.474 40.358 39.000 -0.193 0.000 1.198 118 F HN 0.247 nan 8.300 nan 0.000 0.444 119 P HA 0.190 nan 4.420 nan 0.000 0.272 119 P C -2.563 174.555 177.300 -0.304 0.000 1.223 119 P CA -1.154 61.547 63.100 -0.666 0.000 0.784 119 P CB 0.051 31.233 31.700 -0.864 0.000 0.923 120 P HA 0.004 nan 4.420 nan 0.000 0.265 120 P C -0.046 177.129 177.300 -0.208 0.000 1.193 120 P CA 0.256 63.159 63.100 -0.328 0.000 0.765 120 P CB 0.062 31.432 31.700 -0.550 0.000 0.823 121 S N 1.126 116.739 115.700 -0.145 0.000 2.579 121 S HA 0.058 4.529 4.470 0.001 0.000 0.275 121 S C 1.485 176.042 174.600 -0.072 0.000 1.345 121 S CA 0.125 58.272 58.200 -0.090 0.000 1.031 121 S CB 0.412 63.566 63.200 -0.076 0.000 0.892 121 S HN 0.503 nan 8.310 nan 0.000 0.529 122 S N 0.954 116.631 115.700 -0.039 0.000 2.419 122 S HA -0.167 4.304 4.470 0.001 0.000 0.233 122 S C 1.269 175.855 174.600 -0.023 0.000 1.016 122 S CA 1.095 59.284 58.200 -0.018 0.000 0.974 122 S CB -0.707 62.492 63.200 -0.001 0.000 0.786 122 S HN 0.840 nan 8.310 nan 0.000 0.492 123 E N 0.872 121.053 120.200 -0.032 0.000 2.152 123 E HA -0.092 4.259 4.350 0.001 0.000 0.192 123 E C 2.297 178.874 176.600 -0.038 0.000 0.983 123 E CA 0.896 57.278 56.400 -0.030 0.000 0.818 123 E CB -0.152 29.530 29.700 -0.030 0.000 0.758 123 E HN 0.696 nan 8.360 nan 0.000 0.467 124 Q N 0.393 120.159 119.800 -0.057 0.000 2.062 124 Q HA -0.148 4.192 4.340 0.001 0.000 0.196 124 Q C 2.029 177.992 176.000 -0.061 0.000 0.967 124 Q CA 0.674 56.437 55.803 -0.067 0.000 0.832 124 Q CB 0.128 28.807 28.738 -0.099 0.000 0.899 124 Q HN 0.178 nan 8.270 nan 0.000 0.442 125 L N 0.701 121.886 121.223 -0.063 0.000 2.043 125 L HA -0.216 4.124 4.340 0.001 0.000 0.212 125 L C 2.377 179.241 176.870 -0.010 0.000 1.075 125 L CA 2.046 56.867 54.840 -0.032 0.000 0.752 125 L CB -1.278 40.778 42.059 -0.005 0.000 0.891 125 L HN 0.272 nan 8.230 nan 0.000 0.432 126 T N -1.411 113.136 114.554 -0.011 0.000 2.778 126 T HA -0.165 4.186 4.350 0.001 0.000 0.269 126 T C 1.859 176.554 174.700 -0.008 0.000 1.050 126 T CA 1.608 63.705 62.100 -0.005 0.000 1.137 126 T CB -0.232 68.632 68.868 -0.007 0.000 0.860 126 T HN 0.328 nan 8.240 nan 0.000 0.468 127 S N -0.268 115.422 115.700 -0.016 0.000 2.562 127 S HA 0.353 4.823 4.470 0.001 0.000 0.221 127 S C 1.888 176.479 174.600 -0.014 0.000 0.975 127 S CA 0.518 58.708 58.200 -0.017 0.000 0.918 127 S CB 0.120 63.305 63.200 -0.024 0.000 0.772 127 S HN 0.760 nan 8.310 nan 0.000 0.531 128 G N 0.827 109.620 108.800 -0.012 0.000 2.194 128 G HA2 -0.134 3.827 3.960 0.001 0.000 0.236 128 G HA3 -0.134 3.827 3.960 0.001 0.000 0.236 128 G C 0.245 175.138 174.900 -0.012 0.000 0.987 128 G CA -0.336 44.762 45.100 -0.004 0.000 0.635 128 G HN 0.824 nan 8.290 nan 0.000 0.520 129 G N -0.610 108.170 108.800 -0.032 0.000 2.462 129 G HA2 0.828 4.788 3.960 0.001 0.000 0.319 129 G HA3 0.828 4.788 3.960 0.001 0.000 0.319 129 G C -0.233 174.613 174.900 -0.090 0.000 1.171 129 G CA -0.012 45.057 45.100 -0.052 0.000 0.920 129 G HN 1.669 nan 8.290 nan 0.000 0.499 130 A N 0.432 123.178 122.820 -0.123 0.000 2.611 130 A HA 0.646 4.966 4.320 0.001 0.000 0.282 130 A C -0.387 177.050 177.584 -0.245 0.000 1.114 130 A CA -0.430 51.464 52.037 -0.240 0.000 0.800 130 A CB 0.994 19.842 19.000 -0.254 0.000 1.325 130 A HN 0.666 nan 8.150 nan 0.000 0.411 131 S N 1.145 116.695 115.700 -0.249 0.000 2.456 131 S HA 0.514 4.984 4.470 0.001 0.000 0.316 131 S C -0.114 174.345 174.600 -0.234 0.000 1.089 131 S CA -0.456 57.613 58.200 -0.218 0.000 1.101 131 S CB 1.353 64.454 63.200 -0.165 0.000 0.995 131 S HN 0.630 nan 8.310 nan 0.000 0.468 132 V N 4.473 124.247 119.914 -0.233 0.000 2.364 132 V HA 0.333 4.454 4.120 0.001 0.000 0.272 132 V C -0.134 175.919 176.094 -0.069 0.000 1.036 132 V CA -0.613 61.613 62.300 -0.123 0.000 0.880 132 V CB 1.039 32.825 31.823 -0.062 0.000 0.991 132 V HN 0.645 nan 8.190 nan 0.000 0.460 133 V N 4.640 124.544 119.914 -0.017 0.000 2.347 133 V HA 0.309 4.430 4.120 0.001 0.000 0.280 133 V C 0.048 176.121 176.094 -0.035 0.000 1.021 133 V CA -0.404 61.833 62.300 -0.106 0.000 0.847 133 V CB 1.474 33.108 31.823 -0.316 0.000 0.990 133 V HN 0.988 nan 8.190 nan 0.000 0.444 134 c N 6.907 125.538 118.600 0.051 0.000 2.298 134 c HA 0.664 5.234 4.570 0.001 0.000 0.323 134 c C -0.235 173.833 174.090 -0.038 0.000 1.284 134 c CA -0.766 55.593 56.329 0.050 0.000 1.577 134 c CB -0.709 41.876 42.510 0.124 0.000 2.249 134 c HN 0.764 nan 8.230 nan 0.000 0.497 135 F N 5.613 125.675 119.950 0.186 0.000 2.404 135 F HA 0.593 5.121 4.527 0.001 0.000 0.339 135 F C -0.022 175.838 175.800 0.100 0.000 1.105 135 F CA -0.829 57.259 58.000 0.146 0.000 1.087 135 F CB 1.212 40.327 39.000 0.192 0.000 1.143 135 F HN 0.231 nan 8.300 nan 0.000 0.491 136 L N 4.001 125.413 121.223 0.315 0.000 2.366 136 L HA 0.326 4.667 4.340 0.001 0.000 0.266 136 L C -0.856 176.255 176.870 0.401 0.000 1.010 136 L CA -0.392 54.589 54.840 0.234 0.000 0.879 136 L CB 1.017 43.097 42.059 0.035 0.000 1.228 136 L HN 0.503 nan 8.230 nan 0.000 0.439 137 N N 2.681 121.582 118.700 0.336 0.000 2.405 137 N HA 0.470 5.211 4.740 0.001 0.000 0.299 137 N C -0.717 174.965 175.510 0.286 0.000 1.075 137 N CA -0.813 52.398 53.050 0.269 0.000 0.884 137 N CB 0.849 39.418 38.487 0.138 0.000 1.194 137 N HN 0.408 nan 8.380 nan 0.000 0.491 138 N N 1.282 120.079 118.700 0.162 0.000 2.610 138 N HA -0.188 4.553 4.740 0.001 0.000 0.271 138 N C -1.648 174.004 175.510 0.235 0.000 1.146 138 N CA 0.879 53.990 53.050 0.101 0.000 0.711 138 N CB -1.263 37.277 38.487 0.088 0.000 0.883 138 N HN 0.492 nan 8.380 nan 0.000 0.548 139 F N -1.410 118.700 119.950 0.268 0.000 2.620 139 F HA 0.837 5.365 4.527 0.001 0.000 0.320 139 F C -0.729 175.353 175.800 0.469 0.000 1.069 139 F CA -1.320 56.882 58.000 0.336 0.000 0.953 139 F CB 1.572 40.783 39.000 0.352 0.000 1.322 139 F HN 0.042 nan 8.300 nan 0.000 0.479 140 Y N 2.131 122.748 120.300 0.529 0.000 2.482 140 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 140 Y C -2.844 173.266 175.900 0.350 0.000 1.091 140 Y CA -2.059 56.291 58.100 0.417 0.000 1.027 140 Y CB 2.759 41.352 38.460 0.220 0.000 1.306 140 Y HN 0.517 nan 8.280 nan 0.000 0.446 141 P HA 0.150 nan 4.420 nan 0.000 0.289 141 P C -0.116 177.155 177.300 -0.049 0.000 1.299 141 P CA -0.187 62.514 63.100 -0.664 0.000 0.766 141 P CB 1.310 32.701 31.700 -0.515 0.000 1.226 142 K N -0.709 119.480 120.400 -0.351 0.000 2.211 142 K HA -0.093 4.228 4.320 0.001 0.000 0.203 142 K C -0.138 176.397 176.600 -0.109 0.000 1.050 142 K CA 0.950 57.016 56.287 -0.370 0.000 0.945 142 K CB -0.505 31.320 32.500 -1.125 0.000 0.732 142 K HN 0.398 nan 8.250 nan 0.000 0.451 143 D N 0.804 121.112 120.400 -0.153 0.000 2.382 143 D HA 0.139 4.779 4.640 0.001 0.000 0.259 143 D C -0.734 175.520 176.300 -0.078 0.000 1.224 143 D CA 0.656 54.599 54.000 -0.095 0.000 0.894 143 D CB 0.438 41.186 40.800 -0.087 0.000 1.127 143 D HN 0.133 nan 8.370 nan 0.000 0.487 144 I N 2.438 122.990 120.570 -0.030 0.000 2.841 144 I HA 0.298 4.469 4.170 0.001 0.000 0.298 144 I C -1.374 174.691 176.117 -0.085 0.000 1.304 144 I CA -0.847 60.302 61.300 -0.252 0.000 1.019 144 I CB 1.771 39.424 38.000 -0.579 0.000 1.282 144 I HN 0.163 nan 8.210 nan 0.000 0.432 145 N N 4.437 123.048 118.700 -0.148 0.000 2.361 145 N HA 0.699 5.440 4.740 0.001 0.000 0.302 145 N C -1.568 173.860 175.510 -0.137 0.000 1.074 145 N CA -0.411 52.587 53.050 -0.087 0.000 0.850 145 N CB 2.477 40.930 38.487 -0.056 0.000 1.228 145 N HN 0.160 nan 8.380 nan 0.000 0.491 146 V N 1.486 121.335 119.914 -0.107 0.000 2.588 146 V HA 0.478 4.599 4.120 0.001 0.000 0.304 146 V C -0.460 175.572 176.094 -0.104 0.000 1.042 146 V CA -0.796 61.409 62.300 -0.159 0.000 0.877 146 V CB 1.673 33.406 31.823 -0.149 0.000 0.996 146 V HN 0.537 nan 8.190 nan 0.000 0.425 147 K N 3.115 123.398 120.400 -0.195 0.000 2.318 147 K HA 0.522 4.843 4.320 0.001 0.000 0.249 147 K C -1.705 174.753 176.600 -0.237 0.000 0.942 147 K CA -0.560 55.664 56.287 -0.103 0.000 0.808 147 K CB 2.652 35.105 32.500 -0.078 0.000 1.189 147 K HN 0.608 nan 8.250 nan 0.000 0.428 148 W N 2.696 123.974 121.300 -0.037 0.000 2.406 148 W HA 0.300 4.960 4.660 0.001 0.000 0.308 148 W C -0.212 176.273 176.519 -0.056 0.000 0.965 148 W CA -0.559 56.767 57.345 -0.032 0.000 1.589 148 W CB 0.964 30.416 29.460 -0.013 0.000 1.417 148 W HN 0.192 nan 8.180 nan 0.000 0.415 149 K N 3.807 124.242 120.400 0.058 0.000 2.150 149 K HA 0.263 4.583 4.320 0.001 0.000 0.261 149 K C -0.058 176.511 176.600 -0.051 0.000 1.127 149 K CA -0.218 56.064 56.287 -0.009 0.000 0.989 149 K CB 0.315 32.784 32.500 -0.052 0.000 1.475 149 K HN 0.366 nan 8.250 nan 0.000 0.391 150 I N 3.854 124.371 120.570 -0.089 0.000 2.347 150 I HA -0.052 4.118 4.170 0.001 0.000 0.294 150 I C -0.168 175.769 176.117 -0.301 0.000 1.090 150 I CA 0.040 61.166 61.300 -0.290 0.000 1.314 150 I CB 0.331 38.076 38.000 -0.425 0.000 1.423 150 I HN 0.599 nan 8.210 nan 0.000 0.503 151 D N 5.322 125.560 120.400 -0.272 0.000 2.837 151 D HA -0.203 4.438 4.640 0.001 0.000 0.230 151 D C 1.097 177.334 176.300 -0.105 0.000 1.152 151 D CA 1.609 55.511 54.000 -0.165 0.000 0.736 151 D CB -1.248 39.490 40.800 -0.102 0.000 1.084 151 D HN 1.073 nan 8.370 nan 0.000 0.429 152 G N -1.514 107.226 108.800 -0.100 0.000 2.195 152 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 152 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 152 G C 0.299 175.165 174.900 -0.057 0.000 0.984 152 G CA 0.669 45.729 45.100 -0.068 0.000 0.633 152 G HN 1.312 nan 8.290 nan 0.000 0.525 153 S N 0.080 115.738 115.700 -0.070 0.000 2.475 153 S HA 0.705 5.175 4.470 0.001 0.000 0.298 153 S C -0.182 174.391 174.600 -0.045 0.000 1.119 153 S CA -0.635 57.532 58.200 -0.053 0.000 1.085 153 S CB 2.495 65.662 63.200 -0.055 0.000 1.028 153 S HN 0.361 nan 8.310 nan 0.000 0.489 154 E N 0.887 121.076 120.200 -0.018 0.000 2.383 154 E HA 0.249 4.600 4.350 0.001 0.000 0.264 154 E C -0.247 176.363 176.600 0.017 0.000 1.050 154 E CA -0.164 56.243 56.400 0.012 0.000 0.896 154 E CB 0.617 30.327 29.700 0.017 0.000 0.982 154 E HN 0.508 nan 8.360 nan 0.000 0.424 155 R N 1.510 122.047 120.500 0.061 0.000 2.513 155 R HA 0.127 4.468 4.340 0.001 0.000 0.301 155 R C -0.108 176.227 176.300 0.058 0.000 0.968 155 R CA 0.009 56.133 56.100 0.039 0.000 0.872 155 R CB 0.887 31.200 30.300 0.022 0.000 1.177 155 R HN 0.478 nan 8.270 nan 0.000 0.444 156 Q N 1.448 121.262 119.800 0.023 0.000 2.214 156 Q HA 0.280 4.621 4.340 0.001 0.000 0.229 156 Q C -0.497 175.496 176.000 -0.011 0.000 0.835 156 Q CA -0.181 55.635 55.803 0.022 0.000 0.953 156 Q CB 0.771 29.525 28.738 0.026 0.000 1.131 156 Q HN 0.497 nan 8.270 nan 0.000 0.501 157 N N -0.030 118.653 118.700 -0.029 0.000 2.498 157 N HA 0.253 4.994 4.740 0.001 0.000 0.287 157 N C 0.695 176.156 175.510 -0.082 0.000 1.097 157 N CA 0.805 53.830 53.050 -0.040 0.000 0.973 157 N CB 1.315 39.787 38.487 -0.025 0.000 1.153 157 N HN 0.261 nan 8.380 nan 0.000 0.472 158 G N -0.246 108.505 108.800 -0.081 0.000 2.189 158 G HA2 -0.272 3.688 3.960 0.001 0.000 0.267 158 G HA3 -0.272 3.688 3.960 0.001 0.000 0.267 158 G C -0.162 174.633 174.900 -0.175 0.000 0.975 158 G CA 0.332 45.362 45.100 -0.116 0.000 0.644 158 G HN 0.472 nan 8.290 nan 0.000 0.537 159 V N 1.549 121.360 119.914 -0.172 0.000 2.408 159 V HA 0.581 4.701 4.120 0.001 0.000 0.267 159 V C 0.612 176.651 176.094 -0.091 0.000 1.047 159 V CA -0.013 62.166 62.300 -0.202 0.000 0.937 159 V CB 1.329 33.072 31.823 -0.135 0.000 0.999 159 V HN 0.311 nan 8.190 nan 0.000 0.472 160 L N 5.722 126.893 121.223 -0.088 0.000 2.356 160 L HA 0.530 4.871 4.340 0.001 0.000 0.277 160 L C -0.142 176.711 176.870 -0.028 0.000 0.996 160 L CA -0.256 54.560 54.840 -0.040 0.000 0.822 160 L CB 1.805 43.840 42.059 -0.040 0.000 1.256 160 L HN 0.629 nan 8.230 nan 0.000 0.413 161 N N 1.190 119.871 118.700 -0.032 0.000 2.417 161 N HA 0.582 5.323 4.740 0.001 0.000 0.300 161 N C -1.008 174.451 175.510 -0.086 0.000 1.102 161 N CA -0.539 52.442 53.050 -0.116 0.000 0.886 161 N CB 1.999 40.338 38.487 -0.247 0.000 1.203 161 N HN 0.323 nan 8.380 nan 0.000 0.496 162 S N 1.162 116.781 115.700 -0.136 0.000 2.750 162 S HA 0.252 4.723 4.470 0.001 0.000 0.276 162 S C -1.524 173.087 174.600 0.019 0.000 1.165 162 S CA -0.673 57.536 58.200 0.014 0.000 1.047 162 S CB 0.392 63.632 63.200 0.066 0.000 1.056 162 S HN 0.455 nan 8.310 nan 0.000 0.481 163 W N 2.756 124.132 121.300 0.127 0.000 2.261 163 W HA 0.306 4.966 4.660 0.001 0.000 0.323 163 W C 0.962 177.570 176.519 0.148 0.000 1.243 163 W CA -0.442 56.997 57.345 0.157 0.000 1.210 163 W CB 1.666 31.195 29.460 0.115 0.000 1.149 163 W HN 0.469 nan 8.180 nan 0.000 0.562 164 T N 2.483 117.274 114.554 0.395 0.000 2.874 164 T HA 0.070 4.421 4.350 0.001 0.000 0.281 164 T C -0.130 174.744 174.700 0.289 0.000 0.994 164 T CA -0.560 61.693 62.100 0.256 0.000 1.015 164 T CB 0.456 69.413 68.868 0.148 0.000 1.028 164 T HN 0.166 nan 8.240 nan 0.000 0.523 165 D N 2.429 122.931 120.400 0.169 0.000 2.414 165 D HA 0.047 4.688 4.640 0.001 0.000 0.242 165 D C 0.425 176.713 176.300 -0.020 0.000 1.129 165 D CA 0.181 54.256 54.000 0.126 0.000 0.885 165 D CB 0.541 41.385 40.800 0.073 0.000 1.198 165 D HN 0.478 nan 8.370 nan 0.000 0.437 166 Q N 1.508 121.201 119.800 -0.179 0.000 2.283 166 Q HA -0.101 4.240 4.340 0.001 0.000 0.301 166 Q C -0.500 175.329 176.000 -0.285 0.000 1.063 166 Q CA 0.177 55.614 55.803 -0.610 0.000 0.952 166 Q CB 0.464 28.829 28.738 -0.620 0.000 1.166 166 Q HN 0.338 nan 8.270 nan 0.000 0.381 167 D N 1.447 121.678 120.400 -0.281 0.000 2.458 167 D HA -0.043 4.597 4.640 0.001 0.000 0.243 167 D C 0.638 176.872 176.300 -0.111 0.000 1.146 167 D CA 0.370 54.281 54.000 -0.149 0.000 0.877 167 D CB 0.894 41.618 40.800 -0.128 0.000 1.176 167 D HN 0.498 nan 8.370 nan 0.000 0.461 168 S N 2.356 118.018 115.700 -0.063 0.000 2.481 168 S HA -0.066 4.405 4.470 0.001 0.000 0.231 168 S C 1.280 175.862 174.600 -0.031 0.000 0.996 168 S CA 0.951 59.130 58.200 -0.033 0.000 0.942 168 S CB 0.051 63.245 63.200 -0.010 0.000 0.768 168 S HN 0.418 nan 8.310 nan 0.000 0.520 169 K N 0.804 121.180 120.400 -0.041 0.000 2.102 169 K HA 0.065 4.385 4.320 0.001 0.000 0.208 169 K C 1.008 177.578 176.600 -0.050 0.000 1.027 169 K CA 1.237 57.503 56.287 -0.035 0.000 0.958 169 K CB -0.219 32.264 32.500 -0.028 0.000 0.819 169 K HN 0.348 nan 8.250 nan 0.000 0.453 170 D N -0.288 120.074 120.400 -0.063 0.000 2.368 170 D HA 0.095 4.736 4.640 0.001 0.000 0.218 170 D C -0.394 175.838 176.300 -0.113 0.000 1.112 170 D CA -0.142 53.814 54.000 -0.072 0.000 0.834 170 D CB 0.600 41.370 40.800 -0.050 0.000 0.953 170 D HN -0.019 nan 8.370 nan 0.000 0.505 171 S N -0.961 114.656 115.700 -0.137 0.000 3.561 171 S HA -0.193 4.278 4.470 0.001 0.000 0.318 171 S C 0.529 174.989 174.600 -0.233 0.000 1.181 171 S CA 1.081 59.162 58.200 -0.198 0.000 0.916 171 S CB -2.648 60.420 63.200 -0.219 0.000 0.966 171 S HN 0.793 nan 8.310 nan 0.000 0.550 172 T N -1.106 113.330 114.554 -0.196 0.000 2.934 172 T HA 0.722 5.073 4.350 0.001 0.000 0.283 172 T C -0.328 174.169 174.700 -0.340 0.000 1.005 172 T CA -0.636 61.381 62.100 -0.139 0.000 1.041 172 T CB 1.037 69.868 68.868 -0.061 0.000 1.042 172 T HN 0.174 nan 8.240 nan 0.000 0.505 173 Y N -0.097 120.036 120.300 -0.278 0.000 2.457 173 Y HA 0.600 5.151 4.550 0.001 0.000 0.333 173 Y C 0.683 176.160 175.900 -0.706 0.000 1.119 173 Y CA -0.676 57.156 58.100 -0.448 0.000 1.143 173 Y CB 2.318 40.475 38.460 -0.505 0.000 1.230 173 Y HN 0.714 nan 8.280 nan 0.000 0.469 174 S N 3.657 119.314 115.700 -0.070 0.000 2.536 174 S HA 0.654 5.125 4.470 0.001 0.000 0.298 174 S C -1.213 173.576 174.600 0.315 0.000 1.083 174 S CA -0.827 57.443 58.200 0.118 0.000 0.995 174 S CB 1.544 64.793 63.200 0.082 0.000 1.058 174 S HN 0.584 nan 8.310 nan 0.000 0.488 175 M N 3.336 123.176 119.600 0.400 0.000 2.277 175 M HA 0.368 4.849 4.480 0.001 0.000 0.282 175 M C -1.290 175.074 176.300 0.107 0.000 1.074 175 M CA -0.465 54.894 55.300 0.099 0.000 0.954 175 M CB 1.854 34.334 32.600 -0.200 0.000 1.672 175 M HN 0.756 nan 8.290 nan 0.000 0.471 176 S N 2.819 118.574 115.700 0.092 0.000 2.489 176 S HA 0.676 5.146 4.470 0.001 0.000 0.291 176 S C -0.479 174.141 174.600 0.033 0.000 1.151 176 S CA -0.611 57.706 58.200 0.196 0.000 1.082 176 S CB 1.800 65.196 63.200 0.328 0.000 1.019 176 S HN 0.652 nan 8.310 nan 0.000 0.492 177 S N 1.744 117.488 115.700 0.073 0.000 2.552 177 S HA 0.648 5.118 4.470 0.001 0.000 0.314 177 S C -0.902 173.795 174.600 0.161 0.000 1.099 177 S CA -0.518 57.766 58.200 0.141 0.000 1.070 177 S CB 0.797 64.169 63.200 0.286 0.000 0.998 177 S HN 0.819 nan 8.310 nan 0.000 0.474 178 T N 5.059 119.616 114.554 0.006 0.000 2.786 178 T HA 0.419 4.770 4.350 0.001 0.000 0.283 178 T C -0.914 173.591 174.700 -0.325 0.000 0.992 178 T CA -0.449 61.573 62.100 -0.129 0.000 0.954 178 T CB 1.101 69.905 68.868 -0.107 0.000 0.934 178 T HN 0.458 nan 8.240 nan 0.000 0.440 179 L N 5.001 125.877 121.223 -0.578 0.000 2.272 179 L HA 0.494 4.834 4.340 0.001 0.000 0.284 179 L C 0.421 177.065 176.870 -0.378 0.000 1.045 179 L CA -0.146 54.280 54.840 -0.689 0.000 0.842 179 L CB 0.316 41.628 42.059 -1.245 0.000 1.224 179 L HN 0.789 nan 8.230 nan 0.000 0.430 180 T N 3.549 117.949 114.554 -0.256 0.000 2.829 180 T HA 0.792 5.143 4.350 0.001 0.000 0.282 180 T C -0.409 174.219 174.700 -0.121 0.000 0.990 180 T CA -0.591 61.408 62.100 -0.169 0.000 1.028 180 T CB 1.213 70.006 68.868 -0.125 0.000 0.951 180 T HN 0.509 nan 8.240 nan 0.000 0.460 181 L N -0.259 120.911 121.223 -0.087 0.000 2.765 181 L HA 0.766 5.107 4.340 0.001 0.000 0.263 181 L C 0.124 176.988 176.870 -0.010 0.000 1.068 181 L CA -1.272 53.551 54.840 -0.029 0.000 0.903 181 L CB 0.448 42.517 42.059 0.018 0.000 1.512 181 L HN 0.772 nan 8.230 nan 0.000 0.404 182 T N -2.916 111.652 114.554 0.024 0.000 2.860 182 T HA 0.257 4.608 4.350 0.001 0.000 0.299 182 T C 0.861 175.603 174.700 0.069 0.000 1.045 182 T CA -0.019 62.100 62.100 0.031 0.000 1.071 182 T CB 1.068 69.956 68.868 0.033 0.000 0.985 182 T HN 0.890 nan 8.240 nan 0.000 0.537 183 K N 0.646 121.082 120.400 0.060 0.000 2.009 183 K HA -0.219 4.102 4.320 0.001 0.000 0.210 183 K C 1.503 178.195 176.600 0.153 0.000 1.049 183 K CA 2.189 58.538 56.287 0.104 0.000 0.929 183 K CB -0.407 32.133 32.500 0.067 0.000 0.714 183 K HN 0.669 nan 8.250 nan 0.000 0.440 184 D N 0.318 120.776 120.400 0.098 0.000 2.219 184 D HA -0.104 4.537 4.640 0.001 0.000 0.205 184 D C 1.780 178.135 176.300 0.092 0.000 0.970 184 D CA 0.776 54.823 54.000 0.079 0.000 0.851 184 D CB 0.162 40.989 40.800 0.045 0.000 0.943 184 D HN 0.245 nan 8.370 nan 0.000 0.488 185 E N -0.425 119.848 120.200 0.122 0.000 2.106 185 E HA -0.178 4.173 4.350 0.001 0.000 0.192 185 E C 1.764 178.526 176.600 0.270 0.000 0.984 185 E CA 0.558 57.056 56.400 0.163 0.000 0.806 185 E CB -0.232 29.558 29.700 0.150 0.000 0.750 185 E HN 0.473 nan 8.360 nan 0.000 0.458 186 Y N 2.147 122.532 120.300 0.141 0.000 2.293 186 Y HA -0.128 4.423 4.550 0.001 0.000 0.291 186 Y C 1.824 177.853 175.900 0.216 0.000 1.137 186 Y CA 1.256 59.466 58.100 0.182 0.000 1.202 186 Y CB 0.235 38.713 38.460 0.030 0.000 0.990 186 Y HN -0.094 nan 8.280 nan 0.000 0.537 187 E N 0.188 120.409 120.200 0.035 0.000 2.358 187 E HA -0.055 4.296 4.350 0.001 0.000 0.195 187 E C 2.027 178.582 176.600 -0.076 0.000 1.010 187 E CA 0.550 56.911 56.400 -0.066 0.000 0.856 187 E CB -0.154 29.556 29.700 0.017 0.000 0.795 187 E HN 0.574 nan 8.360 nan 0.000 0.504 188 R N -0.210 120.249 120.500 -0.068 0.000 2.153 188 R HA 0.044 4.384 4.340 0.001 0.000 0.218 188 R C 0.437 176.528 176.300 -0.350 0.000 1.072 188 R CA 0.600 56.576 56.100 -0.206 0.000 0.990 188 R CB 0.108 30.249 30.300 -0.266 0.000 0.889 188 R HN 0.254 nan 8.270 nan 0.000 0.452 189 H N -1.859 117.168 119.070 -0.071 0.000 2.693 189 H HA 0.215 4.772 4.556 0.001 0.000 0.348 189 H C 0.447 175.666 175.328 -0.182 0.000 1.222 189 H CA -0.712 55.235 56.048 -0.169 0.000 1.270 189 H CB 1.334 30.913 29.762 -0.304 0.000 1.798 189 H HN -0.181 nan 8.280 nan 0.000 0.592 190 N N -0.671 117.956 118.700 -0.122 0.000 2.804 190 N HA -0.025 4.716 4.740 0.001 0.000 0.250 190 N C -0.502 174.898 175.510 -0.183 0.000 1.024 190 N CA 0.490 53.481 53.050 -0.098 0.000 0.995 190 N CB 0.374 38.819 38.487 -0.071 0.000 1.690 190 N HN 0.476 nan 8.380 nan 0.000 0.515 191 S N 0.430 115.951 115.700 -0.299 0.000 2.439 191 S HA 0.391 4.862 4.470 0.001 0.000 0.282 191 S C -1.083 173.216 174.600 -0.501 0.000 1.170 191 S CA -0.558 57.460 58.200 -0.303 0.000 1.054 191 S CB -0.191 62.893 63.200 -0.193 0.000 0.956 191 S HN 0.201 nan 8.310 nan 0.000 0.490 192 Y N 1.744 121.791 120.300 -0.422 0.000 2.328 192 Y HA 0.494 5.044 4.550 0.001 0.000 0.337 192 Y C 0.539 176.313 175.900 -0.210 0.000 0.966 192 Y CA -0.592 57.324 58.100 -0.308 0.000 1.136 192 Y CB 2.209 40.411 38.460 -0.429 0.000 1.170 192 Y HN 0.639 nan 8.280 nan 0.000 0.470 193 T N 2.830 117.416 114.554 0.052 0.000 2.848 193 T HA 0.425 4.776 4.350 0.001 0.000 0.285 193 T C -0.965 173.577 174.700 -0.264 0.000 0.995 193 T CA -0.749 61.310 62.100 -0.068 0.000 0.970 193 T CB 0.439 69.244 68.868 -0.105 0.000 0.976 193 T HN 0.742 nan 8.240 nan 0.000 0.441 194 c N 2.862 121.156 118.600 -0.510 0.000 2.281 194 c HA 0.813 5.383 4.570 0.001 0.000 0.323 194 c C 0.005 173.779 174.090 -0.528 0.000 1.270 194 c CA -1.124 54.608 56.329 -0.994 0.000 1.559 194 c CB -0.523 41.157 42.510 -1.383 0.000 2.239 194 c HN 0.986 nan 8.230 nan 0.000 0.488 195 E N 2.722 122.646 120.200 -0.460 0.000 2.171 195 E HA 0.673 5.023 4.350 0.001 0.000 0.271 195 E C -0.684 175.764 176.600 -0.254 0.000 0.916 195 E CA -0.659 55.577 56.400 -0.273 0.000 0.774 195 E CB 1.861 31.447 29.700 -0.189 0.000 1.128 195 E HN 0.874 nan 8.360 nan 0.000 0.403 196 A N 3.187 125.892 122.820 -0.192 0.000 2.258 196 A HA 0.404 4.725 4.320 0.001 0.000 0.316 196 A C -0.380 177.128 177.584 -0.126 0.000 1.279 196 A CA -0.671 51.255 52.037 -0.184 0.000 0.876 196 A CB 0.848 19.739 19.000 -0.182 0.000 1.170 196 A HN 0.591 nan 8.150 nan 0.000 0.520 197 T N 3.453 117.932 114.554 -0.125 0.000 2.744 197 T HA 0.454 4.805 4.350 0.001 0.000 0.291 197 T C -0.499 174.171 174.700 -0.049 0.000 0.957 197 T CA 0.112 62.174 62.100 -0.063 0.000 1.002 197 T CB 0.143 68.980 68.868 -0.052 0.000 0.919 197 T HN 0.668 nan 8.240 nan 0.000 0.468 198 H N 1.661 120.694 119.070 -0.062 0.000 2.747 198 H HA 0.447 5.004 4.556 0.001 0.000 0.371 198 H C 0.386 175.700 175.328 -0.022 0.000 1.161 198 H CA -1.189 54.830 56.048 -0.049 0.000 1.167 198 H CB 1.990 31.724 29.762 -0.046 0.000 1.732 198 H HN 0.310 nan 8.280 nan 0.000 0.544 199 K N 0.422 120.968 120.400 0.243 0.000 2.432 199 K HA -0.045 4.276 4.320 0.001 0.000 0.196 199 K C 1.710 178.297 176.600 -0.022 0.000 1.038 199 K CA 1.150 57.480 56.287 0.071 0.000 0.986 199 K CB 0.063 32.601 32.500 0.065 0.000 0.782 199 K HN 0.731 nan 8.250 nan 0.000 0.485 200 T N -2.776 111.692 114.554 -0.143 0.000 2.612 200 T HA -0.051 4.300 4.350 0.001 0.000 0.259 200 T C 1.252 175.921 174.700 -0.052 0.000 1.065 200 T CA 0.743 62.751 62.100 -0.153 0.000 1.167 200 T CB -0.381 68.311 68.868 -0.293 0.000 0.863 200 T HN 0.025 nan 8.240 nan 0.000 0.407 201 S N 1.563 117.250 115.700 -0.020 0.000 2.438 201 S HA 0.377 4.848 4.470 0.001 0.000 0.293 201 S C 1.401 176.009 174.600 0.014 0.000 1.141 201 S CA -0.140 58.063 58.200 0.005 0.000 1.080 201 S CB 0.960 64.170 63.200 0.017 0.000 0.978 201 S HN 0.642 nan 8.310 nan 0.000 0.479 202 T N 2.049 116.607 114.554 0.007 0.000 2.962 202 T HA 0.033 4.384 4.350 0.001 0.000 0.270 202 T C 0.669 175.371 174.700 0.003 0.000 1.088 202 T CA 0.489 62.593 62.100 0.006 0.000 1.127 202 T CB -0.216 68.654 68.868 0.003 0.000 0.883 202 T HN 0.430 nan 8.240 nan 0.000 0.493 203 S N 3.825 119.526 115.700 0.002 0.000 2.438 203 S HA 0.470 4.941 4.470 0.001 0.000 0.293 203 S C -2.449 172.147 174.600 -0.006 0.000 1.141 203 S CA -1.218 56.980 58.200 -0.004 0.000 1.080 203 S CB 1.153 64.350 63.200 -0.005 0.000 0.978 203 S HN 0.380 nan 8.310 nan 0.000 0.479 204 P HA 0.219 nan 4.420 nan 0.000 0.276 204 P C -0.445 176.832 177.300 -0.037 0.000 1.230 204 P CA -0.450 62.632 63.100 -0.030 0.000 0.776 204 P CB 0.544 32.215 31.700 -0.048 0.000 0.888 205 I N 4.294 124.840 120.570 -0.039 0.000 2.379 205 I HA 0.109 4.279 4.170 0.001 0.000 0.290 205 I C -0.048 176.026 176.117 -0.071 0.000 1.063 205 I CA -0.645 60.631 61.300 -0.039 0.000 1.351 205 I CB 0.463 38.452 38.000 -0.018 0.000 1.410 205 I HN 0.102 nan 8.210 nan 0.000 0.505 206 V N 4.215 124.090 119.914 -0.064 0.000 2.532 206 V HA 0.656 4.776 4.120 0.001 0.000 0.295 206 V C -0.454 175.599 176.094 -0.069 0.000 1.041 206 V CA -0.695 61.555 62.300 -0.083 0.000 0.926 206 V CB 1.532 33.313 31.823 -0.071 0.000 0.992 206 V HN 0.787 nan 8.190 nan 0.000 0.457 207 K N 2.551 122.899 120.400 -0.087 0.000 2.535 207 K HA 0.725 5.046 4.320 0.001 0.000 0.250 207 K C -0.715 175.873 176.600 -0.021 0.000 0.948 207 K CA 0.181 56.438 56.287 -0.050 0.000 0.796 207 K CB 2.133 34.598 32.500 -0.058 0.000 1.216 207 K HN 1.292 nan 8.250 nan 0.000 0.432 208 S N 2.013 117.734 115.700 0.035 0.000 2.651 208 S HA 0.875 5.346 4.470 0.001 0.000 0.279 208 S C -1.080 173.639 174.600 0.199 0.000 1.148 208 S CA -0.896 57.345 58.200 0.068 0.000 0.837 208 S CB 1.079 64.266 63.200 -0.022 0.000 1.138 208 S HN 0.558 nan 8.310 nan 0.000 0.478 209 F N -1.139 118.860 119.950 0.082 0.000 2.713 209 F HA 0.759 5.287 4.527 0.001 0.000 0.311 209 F C -1.668 174.216 175.800 0.140 0.000 1.141 209 F CA -1.034 57.018 58.000 0.087 0.000 0.939 209 F CB 0.805 39.852 39.000 0.078 0.000 1.325 209 F HN 0.516 nan 8.300 nan 0.000 0.453 210 N N 1.379 120.232 118.700 0.256 0.000 2.370 210 N HA 0.418 5.159 4.740 0.001 0.000 0.303 210 N C 0.581 176.305 175.510 0.357 0.000 1.103 210 N CA -0.800 52.344 53.050 0.157 0.000 0.848 210 N CB 2.286 40.828 38.487 0.092 0.000 1.235 210 N HN 0.685 nan 8.380 nan 0.000 0.496 211 R N 0.554 121.203 120.500 0.248 0.000 2.094 211 R HA -0.138 4.203 4.340 0.001 0.000 0.239 211 R C 0.029 176.457 176.300 0.213 0.000 1.137 211 R CA 1.476 57.729 56.100 0.255 0.000 0.943 211 R CB -0.044 30.261 30.300 0.009 0.000 0.850 211 R HN 0.459 nan 8.270 nan 0.000 0.433 212 N N 0.584 119.363 118.700 0.133 0.000 2.914 212 N HA -0.005 4.736 4.740 0.001 0.000 0.304 212 N C 0.080 175.645 175.510 0.092 0.000 1.727 212 N CA -0.145 52.966 53.050 0.102 0.000 0.986 212 N CB 0.569 39.094 38.487 0.063 0.000 1.297 212 N HN 0.278 nan 8.380 nan 0.000 0.490 213 E N -1.183 119.089 120.200 0.119 0.000 2.364 213 E HA 0.078 4.429 4.350 0.001 0.000 0.196 213 E C 0.522 177.167 176.600 0.075 0.000 0.990 213 E CA -0.195 56.261 56.400 0.095 0.000 0.886 213 E CB 0.162 29.932 29.700 0.117 0.000 0.866 213 E HN 0.284 nan 8.360 nan 0.000 0.493 214 C N 0.000 119.348 119.300 0.079 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.052 59.018 0.057 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568