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 3ddv_1_D DATA FIRST_RESID 7 DATA SEQUENCE SSRTVSYFVA KPSSSEMEKL QLGPEDSILR MERIRFADDI PICFEVASIP DATA SEQUENCE YSLVSQYGKS EITNSFYKTL EAKSGHKIGH SNQTISAVQA SEQIAEYLEI DATA SEQUENCE KRGDAILRVR QVSYFENGLP FEYVRTQYAG SRFEFYLE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.728 174.600 0.214 0.000 1.055 7 S CA 0.000 58.255 58.200 0.092 0.000 1.107 7 S CB 0.000 63.223 63.200 0.039 0.000 0.593 8 S N 3.847 119.661 115.700 0.189 0.000 2.596 8 S HA 0.829 5.299 4.470 0.000 0.000 0.270 8 S C -1.192 173.537 174.600 0.215 0.000 1.155 8 S CA -0.936 57.409 58.200 0.243 0.000 0.827 8 S CB 2.041 65.290 63.200 0.081 0.000 1.130 8 S HN 0.928 nan 8.310 nan 0.000 0.467 9 R N 0.540 121.189 120.500 0.249 0.000 2.628 9 R HA 0.580 4.920 4.340 0.000 0.000 0.288 9 R C -1.428 174.921 176.300 0.082 0.000 0.980 9 R CA -0.399 55.811 56.100 0.183 0.000 0.891 9 R CB 2.008 32.496 30.300 0.312 0.000 1.188 9 R HN 0.749 nan 8.270 nan 0.000 0.450 10 T N 3.826 118.405 114.554 0.042 0.000 2.811 10 T HA 0.111 4.461 4.350 0.000 0.000 0.309 10 T C 1.371 176.096 174.700 0.041 0.000 1.005 10 T CA -0.507 61.599 62.100 0.009 0.000 0.955 10 T CB 1.217 70.081 68.868 -0.007 0.000 0.970 10 T HN 0.429 nan 8.240 nan 0.000 0.496 11 V N 2.673 122.607 119.914 0.034 0.000 2.407 11 V HA -0.060 4.060 4.120 0.000 0.000 0.248 11 V C 1.342 177.507 176.094 0.119 0.000 1.055 11 V CA 1.470 63.822 62.300 0.086 0.000 1.049 11 V CB -0.617 31.231 31.823 0.041 0.000 0.662 11 V HN 0.989 nan 8.190 nan 0.000 0.455 12 S N -2.541 113.214 115.700 0.092 0.000 2.587 12 S HA 0.626 5.096 4.470 0.000 0.000 0.269 12 S C -1.364 173.294 174.600 0.096 0.000 1.154 12 S CA -0.665 57.631 58.200 0.160 0.000 0.824 12 S CB 2.066 65.437 63.200 0.286 0.000 1.118 12 S HN 0.250 nan 8.310 nan 0.000 0.462 13 Y N 1.627 121.893 120.300 -0.057 0.000 2.266 13 Y HA 0.470 5.020 4.550 0.000 0.000 0.321 13 Y C -1.685 174.175 175.900 -0.066 0.000 1.194 13 Y CA -0.876 57.115 58.100 -0.182 0.000 1.430 13 Y CB 0.158 38.567 38.460 -0.085 0.000 1.240 13 Y HN 0.929 nan 8.280 nan 0.000 0.420 14 F N 2.284 122.168 119.950 -0.110 0.000 2.664 14 F HA 0.929 5.456 4.527 0.000 0.000 0.329 14 F C -1.651 174.030 175.800 -0.199 0.000 1.090 14 F CA -1.711 56.236 58.000 -0.088 0.000 0.978 14 F CB 0.751 39.728 39.000 -0.038 0.000 1.378 14 F HN -0.040 nan 8.300 nan 0.000 0.495 15 V N 1.095 121.055 119.914 0.076 0.000 2.630 15 V HA 0.918 5.038 4.120 0.000 0.000 0.305 15 V C -0.202 175.940 176.094 0.080 0.000 1.046 15 V CA -0.125 62.120 62.300 -0.091 0.000 0.934 15 V CB 1.074 32.684 31.823 -0.354 0.000 1.003 15 V HN 1.246 nan 8.190 nan 0.000 0.451 16 A N 3.940 126.784 122.820 0.039 0.000 2.586 16 A HA 0.746 5.066 4.320 0.000 0.000 0.291 16 A C -1.430 176.173 177.584 0.031 0.000 1.062 16 A CA -0.909 51.177 52.037 0.081 0.000 0.666 16 A CB 1.521 20.665 19.000 0.240 0.000 1.281 16 A HN 0.511 nan 8.150 nan 0.000 0.421 17 K N 1.639 122.053 120.400 0.024 0.000 2.270 17 K HA 0.475 4.795 4.320 0.000 0.000 0.276 17 K C -2.432 174.190 176.600 0.037 0.000 1.023 17 K CA -1.987 54.313 56.287 0.021 0.000 0.955 17 K CB 0.235 32.741 32.500 0.011 0.000 0.975 17 K HN 0.578 nan 8.250 nan 0.000 0.471 18 P HA 0.030 nan 4.420 nan 0.000 0.272 18 P C -0.188 177.135 177.300 0.039 0.000 1.223 18 P CA -0.256 62.868 63.100 0.040 0.000 0.784 18 P CB 0.597 32.315 31.700 0.030 0.000 0.923 19 S N 0.580 116.310 115.700 0.050 0.000 2.641 19 S HA 0.101 4.571 4.470 0.000 0.000 0.261 19 S C 1.575 176.192 174.600 0.028 0.000 1.257 19 S CA 0.067 58.293 58.200 0.043 0.000 0.983 19 S CB -0.324 62.912 63.200 0.060 0.000 0.990 19 S HN 0.533 nan 8.310 nan 0.000 0.572 20 S N 0.823 116.535 115.700 0.021 0.000 2.383 20 S HA -0.113 4.357 4.470 0.000 0.000 0.227 20 S C 1.925 176.519 174.600 -0.011 0.000 1.026 20 S CA 1.089 59.292 58.200 0.005 0.000 0.981 20 S CB -1.190 62.012 63.200 0.004 0.000 0.818 20 S HN 0.661 nan 8.310 nan 0.000 0.472 21 S N 2.405 118.107 115.700 0.005 0.000 2.359 21 S HA -0.167 4.303 4.470 0.000 0.000 0.224 21 S C 1.915 176.454 174.600 -0.102 0.000 1.035 21 S CA 1.594 59.774 58.200 -0.034 0.000 1.018 21 S CB -0.452 62.793 63.200 0.075 0.000 0.876 21 S HN 0.665 nan 8.310 nan 0.000 0.448 22 E N 0.851 121.057 120.200 0.011 0.000 2.077 22 E HA -0.104 4.246 4.350 0.000 0.000 0.193 22 E C 2.146 178.716 176.600 -0.050 0.000 0.989 22 E CA 1.096 57.504 56.400 0.013 0.000 0.800 22 E CB -0.257 29.500 29.700 0.096 0.000 0.746 22 E HN 0.459 nan 8.360 nan 0.000 0.452 23 M N 0.566 120.149 119.600 -0.028 0.000 2.073 23 M HA -0.239 4.241 4.480 0.000 0.000 0.258 23 M C 2.155 178.424 176.300 -0.052 0.000 1.070 23 M CA 1.697 56.981 55.300 -0.026 0.000 1.103 23 M CB -0.233 32.360 32.600 -0.012 0.000 1.321 23 M HN 0.071 nan 8.290 nan 0.000 0.405 24 E N 0.002 120.158 120.200 -0.074 0.000 2.031 24 E HA -0.185 4.165 4.350 0.000 0.000 0.193 24 E C 1.969 178.493 176.600 -0.127 0.000 0.994 24 E CA 1.105 57.454 56.400 -0.085 0.000 0.800 24 E CB -0.024 29.624 29.700 -0.088 0.000 0.752 24 E HN 0.390 nan 8.360 nan 0.000 0.447 25 K N 0.219 120.471 120.400 -0.247 0.000 2.296 25 K HA -0.010 4.310 4.320 0.000 0.000 0.200 25 K C 1.824 178.292 176.600 -0.221 0.000 1.048 25 K CA 0.636 56.737 56.287 -0.309 0.000 0.966 25 K CB 0.220 32.303 32.500 -0.695 0.000 0.754 25 K HN 0.217 nan 8.250 nan 0.000 0.466 26 L N 0.679 121.805 121.223 -0.161 0.000 2.640 26 L HA 0.101 4.441 4.340 0.000 0.000 0.230 26 L C -0.182 176.666 176.870 -0.036 0.000 1.123 26 L CA -0.043 54.736 54.840 -0.101 0.000 0.900 26 L CB -0.229 41.793 42.059 -0.061 0.000 1.146 26 L HN 0.154 nan 8.230 nan 0.000 0.484 27 Q N 1.158 120.945 119.800 -0.023 0.000 2.454 27 Q HA -0.166 4.174 4.340 0.000 0.000 0.341 27 Q C -0.900 175.109 176.000 0.015 0.000 1.437 27 Q CA 0.519 56.328 55.803 0.010 0.000 0.935 27 Q CB -1.299 27.462 28.738 0.039 0.000 1.164 27 Q HN 0.440 nan 8.270 nan 0.000 0.373 28 L N -0.639 120.588 121.223 0.007 0.000 2.370 28 L HA 0.780 5.120 4.340 0.000 0.000 0.266 28 L C 0.898 177.776 176.870 0.014 0.000 1.002 28 L CA -0.884 53.966 54.840 0.016 0.000 0.818 28 L CB 1.832 43.901 42.059 0.017 0.000 1.325 28 L HN 0.242 nan 8.230 nan 0.000 0.418 29 G N 0.580 109.391 108.800 0.019 0.000 2.528 29 G HA2 0.399 4.359 3.960 0.000 0.000 0.289 29 G HA3 0.399 4.359 3.960 0.000 0.000 0.289 29 G C -1.850 173.060 174.900 0.017 0.000 1.192 29 G CA -0.972 44.138 45.100 0.017 0.000 0.921 29 G HN 0.456 nan 8.290 nan 0.000 0.512 30 P HA -0.032 nan 4.420 nan 0.000 0.221 30 P C 0.875 178.184 177.300 0.015 0.000 1.150 30 P CA 0.933 64.041 63.100 0.013 0.000 0.800 30 P CB 0.458 32.165 31.700 0.010 0.000 0.787 31 E N -0.102 120.108 120.200 0.017 0.000 2.479 31 E HA 0.059 4.409 4.350 0.000 0.000 0.193 31 E C -0.030 176.585 176.600 0.026 0.000 1.049 31 E CA 0.259 56.670 56.400 0.018 0.000 0.870 31 E CB -0.243 29.467 29.700 0.017 0.000 0.944 31 E HN 0.412 nan 8.360 nan 0.000 0.492 32 D N 1.046 121.465 120.400 0.032 0.000 2.264 32 D HA 0.145 4.785 4.640 0.000 0.000 0.250 32 D C 0.023 176.353 176.300 0.050 0.000 1.113 32 D CA 0.073 54.101 54.000 0.048 0.000 0.871 32 D CB 1.363 42.193 40.800 0.051 0.000 1.167 32 D HN -0.222 nan 8.370 nan 0.000 0.447 33 S N 0.946 116.684 115.700 0.063 0.000 2.603 33 S HA 0.460 4.930 4.470 0.000 0.000 0.268 33 S C 0.540 175.185 174.600 0.075 0.000 1.317 33 S CA -0.655 57.566 58.200 0.035 0.000 1.012 33 S CB 0.653 63.827 63.200 -0.044 0.000 0.926 33 S HN 0.385 nan 8.310 nan 0.000 0.539 34 I N -0.145 120.443 120.570 0.030 0.000 2.646 34 I HA 0.656 4.826 4.170 0.000 0.000 0.299 34 I C -0.883 175.215 176.117 -0.030 0.000 1.036 34 I CA -1.301 60.017 61.300 0.031 0.000 1.074 34 I CB 1.141 39.144 38.000 0.006 0.000 1.258 34 I HN 0.361 nan 8.210 nan 0.000 0.430 35 L N 4.835 126.046 121.223 -0.021 0.000 2.319 35 L HA 0.503 4.843 4.340 0.000 0.000 0.280 35 L C -0.233 176.433 176.870 -0.340 0.000 1.099 35 L CA 0.194 54.917 54.840 -0.194 0.000 0.828 35 L CB 0.670 42.634 42.059 -0.158 0.000 1.150 35 L HN 0.826 nan 8.230 nan 0.000 0.442 36 R N 5.956 126.123 120.500 -0.554 0.000 2.439 36 R HA 0.627 4.967 4.340 0.000 0.000 0.310 36 R C -1.378 174.413 176.300 -0.847 0.000 0.955 36 R CA -0.522 55.186 56.100 -0.652 0.000 0.853 36 R CB 1.123 31.021 30.300 -0.670 0.000 1.171 36 R HN 0.844 nan 8.270 nan 0.000 0.449 37 M N 3.801 123.055 119.600 -0.577 0.000 2.259 37 M HA 0.396 4.876 4.480 0.000 0.000 0.304 37 M C -1.541 174.537 176.300 -0.371 0.000 1.019 37 M CA -0.379 54.662 55.300 -0.432 0.000 0.922 37 M CB 1.965 34.354 32.600 -0.351 0.000 1.600 37 M HN 0.649 nan 8.290 nan 0.000 0.433 38 E N 4.529 124.552 120.200 -0.295 0.000 2.266 38 E HA 0.637 4.988 4.350 0.000 0.000 0.268 38 E C -1.178 175.235 176.600 -0.313 0.000 0.879 38 E CA -0.989 55.179 56.400 -0.387 0.000 0.762 38 E CB 3.028 32.578 29.700 -0.251 0.000 1.199 38 E HN 0.605 nan 8.360 nan 0.000 0.422 39 R N 2.875 123.082 120.500 -0.487 0.000 2.629 39 R HA 0.462 4.802 4.340 0.000 0.000 0.266 39 R C -1.816 174.290 176.300 -0.323 0.000 1.051 39 R CA -0.534 55.387 56.100 -0.298 0.000 0.895 39 R CB 1.242 31.396 30.300 -0.244 0.000 1.246 39 R HN 0.599 nan 8.270 nan 0.000 0.459 40 I N 2.474 122.947 120.570 -0.162 0.000 2.603 40 I HA 0.541 4.711 4.170 0.000 0.000 0.300 40 I C -0.025 175.915 176.117 -0.295 0.000 1.017 40 I CA -1.120 60.037 61.300 -0.239 0.000 1.098 40 I CB 2.182 40.016 38.000 -0.276 0.000 1.279 40 I HN 0.462 nan 8.210 nan 0.000 0.437 41 R N 4.462 124.723 120.500 -0.398 0.000 2.621 41 R HA 0.629 4.969 4.340 0.000 0.000 0.292 41 R C -1.607 174.492 176.300 -0.334 0.000 0.969 41 R CA -0.651 55.308 56.100 -0.235 0.000 0.887 41 R CB 2.135 32.353 30.300 -0.137 0.000 1.180 41 R HN 0.364 nan 8.270 nan 0.000 0.450 42 F N 0.715 120.667 119.950 0.002 0.000 2.492 42 F HA 0.696 5.224 4.527 0.000 0.000 0.327 42 F C 0.232 176.047 175.800 0.026 0.000 1.079 42 F CA -0.960 57.052 58.000 0.019 0.000 0.967 42 F CB 2.123 41.136 39.000 0.021 0.000 1.169 42 F HN 0.434 nan 8.300 nan 0.000 0.472 43 A N 1.332 124.284 122.820 0.221 0.000 2.359 43 A HA 0.571 4.891 4.320 0.000 0.000 0.303 43 A C -0.841 176.827 177.584 0.140 0.000 1.066 43 A CA -0.770 51.358 52.037 0.152 0.000 0.730 43 A CB 0.517 19.591 19.000 0.123 0.000 1.211 43 A HN 0.881 nan 8.150 nan 0.000 0.439 44 D N 2.199 122.662 120.400 0.106 0.000 2.708 44 D HA -0.190 4.450 4.640 0.000 0.000 0.236 44 D C 0.302 176.654 176.300 0.087 0.000 1.146 44 D CA 1.815 55.862 54.000 0.079 0.000 0.662 44 D CB -0.699 40.143 40.800 0.071 0.000 1.059 44 D HN 0.861 nan 8.370 nan 0.000 0.428 45 D N -1.415 119.044 120.400 0.098 0.000 3.067 45 D HA -0.242 4.398 4.640 0.000 0.000 0.216 45 D C -0.053 176.374 176.300 0.213 0.000 1.162 45 D CA 0.910 54.950 54.000 0.066 0.000 0.960 45 D CB -0.838 39.949 40.800 -0.021 0.000 1.129 45 D HN 0.567 nan 8.370 nan 0.000 0.408 46 I N 0.653 121.375 120.570 0.253 0.000 2.353 46 I HA 0.302 4.473 4.170 0.000 0.000 0.293 46 I C -2.033 174.253 176.117 0.282 0.000 0.992 46 I CA -1.956 59.497 61.300 0.255 0.000 1.268 46 I CB 1.388 39.476 38.000 0.146 0.000 1.387 46 I HN -0.248 nan 8.210 nan 0.000 0.478 47 P HA 0.015 nan 4.420 nan 0.000 0.264 47 P C 0.223 177.463 177.300 -0.101 0.000 1.183 47 P CA 0.247 63.206 63.100 -0.236 0.000 0.763 47 P CB 0.676 32.261 31.700 -0.191 0.000 0.807 48 I N 1.581 122.056 120.570 -0.157 0.000 3.300 48 I HA 0.087 4.257 4.170 0.000 0.000 0.279 48 I C 0.923 176.977 176.117 -0.105 0.000 1.172 48 I CA 0.904 62.169 61.300 -0.059 0.000 1.431 48 I CB -0.474 37.508 38.000 -0.030 0.000 1.240 48 I HN 0.421 nan 8.210 nan 0.000 0.453 49 C N -1.053 118.108 119.300 -0.231 0.000 3.082 49 C HA 0.664 5.124 4.460 0.000 0.000 0.324 49 C C -0.770 174.061 174.990 -0.265 0.000 1.210 49 C CA -1.156 57.652 59.018 -0.351 0.000 1.366 49 C CB 1.195 28.506 27.740 -0.715 0.000 1.756 49 C HN 0.222 nan 8.230 nan 0.000 0.485 50 F N 1.876 121.593 119.950 -0.388 0.000 2.469 50 F HA 0.746 5.273 4.527 0.000 0.000 0.332 50 F C -0.111 175.478 175.800 -0.352 0.000 1.103 50 F CA -0.234 57.558 58.000 -0.348 0.000 0.979 50 F CB 1.232 40.072 39.000 -0.267 0.000 1.137 50 F HN 0.944 nan 8.300 nan 0.000 0.463 51 E N 5.411 124.918 120.200 -1.155 0.000 2.260 51 E HA 0.520 4.870 4.350 0.000 0.000 0.266 51 E C -2.092 173.958 176.600 -0.916 0.000 0.887 51 E CA -0.752 55.151 56.400 -0.828 0.000 0.777 51 E CB 1.811 31.190 29.700 -0.534 0.000 1.205 51 E HN 0.510 nan 8.360 nan 0.000 0.414 52 V N 3.003 122.501 119.914 -0.693 0.000 2.394 52 V HA 0.731 4.851 4.120 0.000 0.000 0.282 52 V C -0.024 175.815 176.094 -0.426 0.000 1.031 52 V CA -0.486 61.504 62.300 -0.518 0.000 0.881 52 V CB 1.055 32.667 31.823 -0.353 0.000 0.982 52 V HN 0.755 nan 8.190 nan 0.000 0.451 53 A N 3.813 126.400 122.820 -0.387 0.000 2.331 53 A HA 0.835 5.155 4.320 0.000 0.000 0.320 53 A C -0.160 177.245 177.584 -0.298 0.000 1.138 53 A CA -0.458 51.380 52.037 -0.332 0.000 0.790 53 A CB 1.393 20.198 19.000 -0.326 0.000 1.206 53 A HN 0.699 nan 8.150 nan 0.000 0.470 54 S N 1.361 116.934 115.700 -0.212 0.000 2.473 54 S HA 0.729 5.199 4.470 0.000 0.000 0.307 54 S C -0.623 173.927 174.600 -0.085 0.000 1.094 54 S CA -0.256 57.859 58.200 -0.141 0.000 1.070 54 S CB 0.877 64.049 63.200 -0.046 0.000 1.019 54 S HN 0.556 nan 8.310 nan 0.000 0.480 55 I N 3.313 123.837 120.570 -0.076 0.000 2.582 55 I HA 0.373 4.543 4.170 0.000 0.000 0.292 55 I C -2.660 173.492 176.117 0.058 0.000 1.066 55 I CA -2.746 58.563 61.300 0.015 0.000 1.053 55 I CB 2.482 40.485 38.000 0.005 0.000 1.241 55 I HN 0.320 nan 8.210 nan 0.000 0.421 56 P HA -0.055 nan 4.420 nan 0.000 0.263 56 P C -0.016 177.362 177.300 0.131 0.000 1.195 56 P CA 0.171 63.333 63.100 0.104 0.000 0.762 56 P CB 0.288 32.045 31.700 0.095 0.000 0.799 57 Y N 3.917 124.221 120.300 0.007 0.000 2.224 57 Y HA -0.252 4.298 4.550 0.000 0.000 0.289 57 Y C 2.241 178.142 175.900 0.000 0.000 1.146 57 Y CA 2.341 60.438 58.100 -0.005 0.000 1.182 57 Y CB -0.695 37.758 38.460 -0.013 0.000 0.983 57 Y HN 0.366 nan 8.280 nan 0.000 0.524 58 S N -0.141 115.564 115.700 0.008 0.000 2.400 58 S HA -0.234 4.237 4.470 0.000 0.000 0.232 58 S C 1.937 176.463 174.600 -0.123 0.000 1.025 58 S CA 1.644 59.801 58.200 -0.072 0.000 0.993 58 S CB -1.067 62.146 63.200 0.022 0.000 0.808 58 S HN 0.532 nan 8.310 nan 0.000 0.478 59 L N 0.227 121.423 121.223 -0.044 0.000 2.465 59 L HA 0.171 4.511 4.340 0.000 0.000 0.224 59 L C 1.748 178.515 176.870 -0.172 0.000 1.145 59 L CA 0.530 55.370 54.840 -0.001 0.000 0.834 59 L CB -0.027 42.142 42.059 0.183 0.000 0.944 59 L HN 0.304 nan 8.230 nan 0.000 0.451 60 V N -2.050 117.678 119.914 -0.311 0.000 3.432 60 V HA -0.028 4.092 4.120 0.000 0.000 0.290 60 V C 1.867 177.672 176.094 -0.482 0.000 1.591 60 V CA 0.870 62.970 62.300 -0.332 0.000 1.069 60 V CB 1.128 32.992 31.823 0.068 0.000 0.892 60 V HN 0.434 nan 8.190 nan 0.000 0.436 61 S N 0.707 115.969 115.700 -0.730 0.000 2.507 61 S HA -0.146 4.324 4.470 0.000 0.000 0.235 61 S C 1.517 175.915 174.600 -0.337 0.000 0.988 61 S CA 1.156 58.844 58.200 -0.853 0.000 0.944 61 S CB -0.088 62.449 63.200 -1.105 0.000 0.762 61 S HN 0.719 nan 8.310 nan 0.000 0.526 62 Q N -0.588 119.000 119.800 -0.353 0.000 2.198 62 Q HA 0.249 4.589 4.340 0.000 0.000 0.209 62 Q C -0.782 175.230 176.000 0.020 0.000 0.848 62 Q CA -0.333 55.370 55.803 -0.167 0.000 0.974 62 Q CB -0.340 28.286 28.738 -0.186 0.000 1.115 62 Q HN 0.532 nan 8.270 nan 0.000 0.494 63 Y N 0.447 120.758 120.300 0.019 0.000 2.519 63 Y HA 0.685 5.235 4.550 0.000 0.000 0.324 63 Y C 0.962 176.905 175.900 0.072 0.000 1.214 63 Y CA -1.358 56.775 58.100 0.055 0.000 1.260 63 Y CB 0.707 39.220 38.460 0.088 0.000 1.311 63 Y HN 0.054 nan 8.280 nan 0.000 0.505 64 G N 0.571 109.516 108.800 0.241 0.000 2.338 64 G HA2 0.237 4.197 3.960 0.000 0.000 0.298 64 G HA3 0.237 4.197 3.960 0.000 0.000 0.298 64 G C 0.761 175.741 174.900 0.133 0.000 1.140 64 G CA -0.583 44.600 45.100 0.140 0.000 0.860 64 G HN 0.754 nan 8.290 nan 0.000 0.470 65 K N 1.094 121.550 120.400 0.093 0.000 2.127 65 K HA -0.228 4.092 4.320 0.000 0.000 0.208 65 K C 2.371 178.966 176.600 -0.007 0.000 1.047 65 K CA 2.323 58.627 56.287 0.029 0.000 0.927 65 K CB -0.059 32.329 32.500 -0.187 0.000 0.716 65 K HN 0.514 nan 8.250 nan 0.000 0.450 66 S N 0.422 116.114 115.700 -0.013 0.000 2.436 66 S HA -0.108 4.362 4.470 0.000 0.000 0.228 66 S C 1.651 176.257 174.600 0.010 0.000 1.014 66 S CA 0.860 59.048 58.200 -0.020 0.000 0.950 66 S CB -0.201 62.983 63.200 -0.026 0.000 0.784 66 S HN 0.623 nan 8.310 nan 0.000 0.504 67 E N 1.416 121.634 120.200 0.031 0.000 2.158 67 E HA 0.044 4.394 4.350 0.000 0.000 0.191 67 E C 1.815 178.468 176.600 0.088 0.000 0.982 67 E CA 0.578 56.993 56.400 0.025 0.000 0.823 67 E CB -0.638 29.042 29.700 -0.033 0.000 0.766 67 E HN 0.483 nan 8.360 nan 0.000 0.468 68 I N 1.970 122.626 120.570 0.143 0.000 2.226 68 I HA -0.232 3.939 4.170 0.000 0.000 0.245 68 I C 2.251 178.399 176.117 0.052 0.000 1.100 68 I CA 1.684 63.086 61.300 0.171 0.000 1.374 68 I CB -0.250 37.870 38.000 0.200 0.000 1.057 68 I HN 0.128 nan 8.210 nan 0.000 0.413 69 T N -0.036 114.545 114.554 0.046 0.000 2.896 69 T HA -0.058 4.292 4.350 0.000 0.000 0.263 69 T C 1.397 176.087 174.700 -0.017 0.000 1.050 69 T CA 1.591 63.689 62.100 -0.004 0.000 1.140 69 T CB -0.260 68.592 68.868 -0.027 0.000 0.877 69 T HN 0.389 nan 8.240 nan 0.000 0.457 70 N N 0.344 119.045 118.700 0.002 0.000 2.273 70 N HA 0.095 4.835 4.740 0.000 0.000 0.192 70 N C 0.287 175.800 175.510 0.005 0.000 1.132 70 N CA 0.056 53.103 53.050 -0.005 0.000 0.887 70 N CB 0.829 39.312 38.487 -0.007 0.000 1.048 70 N HN 0.242 nan 8.380 nan 0.000 0.490 71 S N -0.698 115.020 115.700 0.030 0.000 2.701 71 S HA 0.198 4.668 4.470 0.000 0.000 0.228 71 S C 0.213 174.858 174.600 0.075 0.000 0.948 71 S CA -0.672 57.547 58.200 0.032 0.000 1.129 71 S CB -0.780 62.425 63.200 0.008 0.000 1.352 71 S HN 0.117 nan 8.310 nan 0.000 0.446 72 F N 2.797 122.692 119.950 -0.092 0.000 2.046 72 F HA -0.060 4.467 4.527 0.000 0.000 0.297 72 F C 1.761 177.599 175.800 0.064 0.000 1.123 72 F CA 1.413 59.384 58.000 -0.049 0.000 1.199 72 F CB -0.628 38.304 39.000 -0.114 0.000 0.972 72 F HN 0.370 nan 8.300 nan 0.000 0.474 73 Y N 0.952 121.198 120.300 -0.091 0.000 2.097 73 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 73 Y C 2.514 178.307 175.900 -0.179 0.000 1.152 73 Y CA 1.409 59.380 58.100 -0.215 0.000 1.136 73 Y CB -1.349 37.089 38.460 -0.038 0.000 0.975 73 Y HN 0.005 nan 8.280 nan 0.000 0.498 74 K N -0.178 120.266 120.400 0.073 0.000 2.063 74 K HA -0.135 4.185 4.320 0.000 0.000 0.208 74 K C 1.969 178.524 176.600 -0.074 0.000 1.048 74 K CA 1.829 58.114 56.287 -0.002 0.000 0.928 74 K CB -1.220 31.283 32.500 0.005 0.000 0.713 74 K HN 0.364 nan 8.250 nan 0.000 0.442 75 T N 2.245 116.729 114.554 -0.116 0.000 2.759 75 T HA -0.102 4.248 4.350 0.000 0.000 0.269 75 T C 2.098 176.633 174.700 -0.276 0.000 1.042 75 T CA 1.122 63.074 62.100 -0.247 0.000 1.140 75 T CB -0.177 68.484 68.868 -0.345 0.000 0.864 75 T HN 0.101 nan 8.240 nan 0.000 0.455 76 L N 0.504 121.594 121.223 -0.222 0.000 2.044 76 L HA -0.027 4.313 4.340 0.000 0.000 0.205 76 L C 2.956 179.758 176.870 -0.112 0.000 1.075 76 L CA 1.011 55.767 54.840 -0.141 0.000 0.747 76 L CB -0.523 41.385 42.059 -0.252 0.000 0.903 76 L HN 0.125 nan 8.230 nan 0.000 0.435 77 E N 0.690 120.821 120.200 -0.115 0.000 2.033 77 E HA -0.292 4.058 4.350 0.000 0.000 0.199 77 E C 2.264 178.808 176.600 -0.093 0.000 1.011 77 E CA 1.605 57.947 56.400 -0.097 0.000 0.815 77 E CB -0.485 29.174 29.700 -0.069 0.000 0.755 77 E HN 0.469 nan 8.360 nan 0.000 0.451 78 A N 1.443 124.209 122.820 -0.089 0.000 1.869 78 A HA -0.260 4.060 4.320 0.000 0.000 0.218 78 A C 1.975 179.514 177.584 -0.075 0.000 1.203 78 A CA 2.615 54.603 52.037 -0.081 0.000 0.638 78 A CB -0.346 18.598 19.000 -0.092 0.000 0.831 78 A HN 0.217 nan 8.150 nan 0.000 0.450 79 K N -1.137 119.220 120.400 -0.072 0.000 2.412 79 K HA 0.089 4.409 4.320 0.000 0.000 0.202 79 K C 1.822 178.452 176.600 0.049 0.000 1.102 79 K CA 0.665 56.948 56.287 -0.007 0.000 1.027 79 K CB 0.457 32.964 32.500 0.012 0.000 0.931 79 K HN 0.544 nan 8.250 nan 0.000 0.557 80 S N 0.380 116.097 115.700 0.028 0.000 2.489 80 S HA 0.033 4.503 4.470 0.000 0.000 0.228 80 S C 1.518 176.009 174.600 -0.182 0.000 0.995 80 S CA 0.557 58.770 58.200 0.022 0.000 0.934 80 S CB -0.195 63.026 63.200 0.034 0.000 0.771 80 S HN 0.349 nan 8.310 nan 0.000 0.522 81 G N 0.815 109.477 108.800 -0.230 0.000 2.246 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.273 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.273 81 G C -0.159 174.386 174.900 -0.591 0.000 1.055 81 G CA 0.531 45.426 45.100 -0.342 0.000 0.851 81 G HN 0.801 nan 8.290 nan 0.000 0.500 82 H N -1.121 117.688 119.070 -0.435 0.000 2.980 82 H HA 0.651 5.207 4.556 0.000 0.000 0.367 82 H C 0.028 175.058 175.328 -0.496 0.000 1.206 82 H CA -0.631 55.047 56.048 -0.616 0.000 1.126 82 H CB 1.566 30.476 29.762 -1.420 0.000 1.838 82 H HN 0.419 nan 8.280 nan 0.000 0.552 83 K N 1.483 121.788 120.400 -0.158 0.000 2.318 83 K HA 0.524 4.845 4.320 0.000 0.000 0.249 83 K C -1.016 175.658 176.600 0.123 0.000 0.942 83 K CA -0.778 55.479 56.287 -0.050 0.000 0.808 83 K CB 2.052 34.521 32.500 -0.051 0.000 1.189 83 K HN 0.360 nan 8.250 nan 0.000 0.428 84 I N 2.715 123.344 120.570 0.099 0.000 2.598 84 I HA 0.048 4.218 4.170 0.000 0.000 0.284 84 I C 0.849 177.014 176.117 0.081 0.000 1.140 84 I CA 0.391 61.764 61.300 0.122 0.000 1.420 84 I CB 0.694 38.650 38.000 -0.072 0.000 1.387 84 I HN 0.954 nan 8.210 nan 0.000 0.553 85 G N 4.704 113.583 108.800 0.131 0.000 3.134 85 G HA2 0.304 4.264 3.960 0.000 0.000 0.158 85 G HA3 0.304 4.264 3.960 0.000 0.000 0.158 85 G C -0.383 174.493 174.900 -0.041 0.000 1.334 85 G CA -0.432 44.643 45.100 -0.042 0.000 1.001 85 G HN 0.617 nan 8.290 nan 0.000 0.600 86 H N -0.640 118.518 119.070 0.147 0.000 2.671 86 H HA 0.469 5.025 4.556 0.000 0.000 0.372 86 H C 0.369 175.829 175.328 0.219 0.000 1.227 86 H CA 0.642 56.767 56.048 0.128 0.000 1.426 86 H CB 1.006 30.795 29.762 0.046 0.000 1.480 86 H HN 0.549 nan 8.280 nan 0.000 0.611 87 S N 0.542 116.430 115.700 0.313 0.000 2.588 87 S HA 0.474 4.944 4.470 0.000 0.000 0.275 87 S C -1.065 173.664 174.600 0.215 0.000 1.130 87 S CA -1.280 57.075 58.200 0.259 0.000 0.855 87 S CB 1.798 65.074 63.200 0.127 0.000 1.116 87 S HN 0.834 nan 8.310 nan 0.000 0.472 88 N N -0.047 118.773 118.700 0.200 0.000 2.240 88 N HA 0.554 5.294 4.740 0.000 0.000 0.302 88 N C -1.514 174.065 175.510 0.115 0.000 1.106 88 N CA -0.808 52.325 53.050 0.138 0.000 0.778 88 N CB 1.391 39.949 38.487 0.120 0.000 1.431 88 N HN 0.728 nan 8.380 nan 0.000 0.479 89 Q N -0.026 119.829 119.800 0.093 0.000 2.353 89 Q HA 0.538 4.878 4.340 0.000 0.000 0.268 89 Q C -1.134 174.884 176.000 0.030 0.000 1.045 89 Q CA -0.862 54.985 55.803 0.074 0.000 0.811 89 Q CB 2.426 31.220 28.738 0.093 0.000 1.305 89 Q HN 0.647 nan 8.270 nan 0.000 0.447 90 T N 2.945 117.513 114.554 0.023 0.000 2.791 90 T HA 0.537 4.887 4.350 0.000 0.000 0.288 90 T C -0.348 174.331 174.700 -0.035 0.000 0.999 90 T CA -0.403 61.696 62.100 -0.002 0.000 0.952 90 T CB 0.351 69.234 68.868 0.025 0.000 0.938 90 T HN 0.349 nan 8.240 nan 0.000 0.444 91 I N 3.499 124.018 120.570 -0.084 0.000 2.377 91 I HA 0.593 4.763 4.170 0.000 0.000 0.293 91 I C 0.402 176.474 176.117 -0.075 0.000 0.987 91 I CA -0.503 60.721 61.300 -0.127 0.000 1.185 91 I CB 1.545 39.382 38.000 -0.272 0.000 1.341 91 I HN 0.697 nan 8.210 nan 0.000 0.455 92 S N 4.119 119.793 115.700 -0.043 0.000 2.656 92 S HA 0.890 5.360 4.470 0.000 0.000 0.273 92 S C -0.938 173.661 174.600 -0.001 0.000 1.168 92 S CA -0.922 57.266 58.200 -0.021 0.000 0.817 92 S CB 1.942 65.139 63.200 -0.005 0.000 1.146 92 S HN 0.726 nan 8.310 nan 0.000 0.475 93 A N 0.217 123.038 122.820 0.002 0.000 2.337 93 A HA 0.920 5.240 4.320 0.000 0.000 0.329 93 A C -0.807 176.788 177.584 0.019 0.000 1.146 93 A CA -0.900 51.146 52.037 0.015 0.000 0.800 93 A CB 1.352 20.355 19.000 0.005 0.000 1.220 93 A HN 1.303 nan 8.150 nan 0.000 0.472 94 V N 1.659 121.589 119.914 0.028 0.000 3.178 94 V HA 0.315 4.435 4.120 0.000 0.000 0.302 94 V C -0.769 175.340 176.094 0.025 0.000 1.262 94 V CA -0.560 61.754 62.300 0.024 0.000 1.030 94 V CB 2.442 34.282 31.823 0.028 0.000 1.074 94 V HN 1.086 nan 8.190 nan 0.000 0.438 95 Q N 1.787 121.598 119.800 0.018 0.000 2.299 95 Q HA 0.669 5.009 4.340 0.000 0.000 0.246 95 Q C 0.050 176.057 176.000 0.013 0.000 0.935 95 Q CA -0.009 55.803 55.803 0.014 0.000 0.887 95 Q CB 1.510 30.253 28.738 0.008 0.000 1.223 95 Q HN 0.966 nan 8.270 nan 0.000 0.439 96 A N 2.092 124.918 122.820 0.010 0.000 2.492 96 A HA 0.264 4.584 4.320 0.000 0.000 0.254 96 A C 0.204 177.779 177.584 -0.014 0.000 1.091 96 A CA -0.300 51.736 52.037 -0.000 0.000 0.768 96 A CB -0.025 18.973 19.000 -0.003 0.000 1.028 96 A HN 0.768 nan 8.150 nan 0.000 0.498 97 S N 1.898 117.586 115.700 -0.021 0.000 2.596 97 S HA 0.122 4.592 4.470 0.000 0.000 0.260 97 S C 0.931 175.496 174.600 -0.058 0.000 1.336 97 S CA 0.243 58.423 58.200 -0.034 0.000 0.993 97 S CB 0.420 63.600 63.200 -0.033 0.000 0.923 97 S HN 0.786 nan 8.310 nan 0.000 0.567 98 E N 0.054 120.213 120.200 -0.067 0.000 2.110 98 E HA -0.259 4.091 4.350 0.000 0.000 0.193 98 E C 1.927 178.437 176.600 -0.150 0.000 0.988 98 E CA 1.090 57.435 56.400 -0.091 0.000 0.804 98 E CB -0.378 29.273 29.700 -0.082 0.000 0.745 98 E HN 0.673 nan 8.360 nan 0.000 0.458 99 Q N 1.202 120.903 119.800 -0.164 0.000 2.061 99 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 99 Q C 2.007 177.802 176.000 -0.342 0.000 0.984 99 Q CA 1.572 57.207 55.803 -0.280 0.000 0.846 99 Q CB -0.261 28.362 28.738 -0.191 0.000 0.902 99 Q HN 0.368 nan 8.270 nan 0.000 0.421 100 I N 0.211 120.672 120.570 -0.181 0.000 2.315 100 I HA -0.148 4.022 4.170 0.000 0.000 0.248 100 I C 2.059 178.112 176.117 -0.107 0.000 1.117 100 I CA 1.278 62.496 61.300 -0.137 0.000 1.404 100 I CB -0.731 37.225 38.000 -0.074 0.000 1.071 100 I HN 0.297 nan 8.210 nan 0.000 0.419 101 A N -0.498 122.262 122.820 -0.101 0.000 1.969 101 A HA -0.226 4.094 4.320 0.000 0.000 0.218 101 A C 2.235 179.763 177.584 -0.093 0.000 1.169 101 A CA 1.729 53.724 52.037 -0.070 0.000 0.635 101 A CB -0.559 18.408 19.000 -0.055 0.000 0.810 101 A HN 0.422 nan 8.150 nan 0.000 0.445 102 E N -0.684 119.411 120.200 -0.175 0.000 2.012 102 E HA -0.207 4.143 4.350 0.000 0.000 0.197 102 E C 1.708 178.209 176.600 -0.165 0.000 1.007 102 E CA 1.878 58.147 56.400 -0.219 0.000 0.816 102 E CB -0.491 28.977 29.700 -0.387 0.000 0.762 102 E HN 0.712 nan 8.360 nan 0.000 0.451 103 Y N -0.010 120.192 120.300 -0.164 0.000 2.114 103 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 103 Y C 2.106 177.939 175.900 -0.112 0.000 1.165 103 Y CA 0.930 58.929 58.100 -0.168 0.000 1.148 103 Y CB -0.048 38.179 38.460 -0.388 0.000 0.972 103 Y HN 0.110 nan 8.280 nan 0.000 0.504 104 L N -0.133 121.117 121.223 0.046 0.000 2.591 104 L HA 0.001 4.341 4.340 0.000 0.000 0.228 104 L C -0.034 176.848 176.870 0.021 0.000 1.133 104 L CA 0.334 55.179 54.840 0.008 0.000 0.880 104 L CB -0.264 41.796 42.059 0.001 0.000 1.033 104 L HN 0.238 nan 8.230 nan 0.000 0.450 105 E N 1.565 121.778 120.200 0.022 0.000 2.246 105 E HA -0.205 4.145 4.350 0.000 0.000 0.211 105 E C -0.365 176.249 176.600 0.023 0.000 1.278 105 E CA 0.472 56.889 56.400 0.029 0.000 0.694 105 E CB -1.401 28.338 29.700 0.066 0.000 1.166 105 E HN 0.600 nan 8.360 nan 0.000 0.370 106 I N -3.925 116.650 120.570 0.007 0.000 3.354 106 I HA 0.581 4.751 4.170 0.000 0.000 0.316 106 I C -0.394 175.721 176.117 -0.003 0.000 1.182 106 I CA -1.593 59.713 61.300 0.010 0.000 0.942 106 I CB 1.661 39.672 38.000 0.019 0.000 1.299 106 I HN -0.191 nan 8.210 nan 0.000 0.473 107 K N 1.448 121.848 120.400 0.000 0.000 2.185 107 K HA 0.332 4.652 4.320 0.000 0.000 0.271 107 K C -0.144 176.449 176.600 -0.011 0.000 1.013 107 K CA -0.493 55.790 56.287 -0.007 0.000 0.943 107 K CB 0.882 33.380 32.500 -0.002 0.000 0.998 107 K HN 0.498 nan 8.250 nan 0.000 0.468 108 R N 0.947 121.434 120.500 -0.020 0.000 2.619 108 R HA -0.073 4.267 4.340 0.000 0.000 0.268 108 R C 0.708 177.002 176.300 -0.011 0.000 0.990 108 R CA 1.668 57.755 56.100 -0.022 0.000 1.092 108 R CB -0.182 30.102 30.300 -0.026 0.000 0.935 108 R HN 0.835 nan 8.270 nan 0.000 0.415 109 G N 2.366 111.162 108.800 -0.007 0.000 2.225 109 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 109 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 109 G C -0.317 174.587 174.900 0.006 0.000 0.988 109 G CA 0.312 45.412 45.100 -0.001 0.000 0.625 109 G HN 0.713 nan 8.290 nan 0.000 0.527 110 D N 1.164 121.569 120.400 0.008 0.000 2.400 110 D HA 0.515 5.156 4.640 0.000 0.000 0.238 110 D C 0.926 177.241 176.300 0.025 0.000 1.157 110 D CA 0.823 54.833 54.000 0.017 0.000 0.889 110 D CB 0.766 41.578 40.800 0.021 0.000 1.199 110 D HN 0.809 nan 8.370 nan 0.000 0.436 111 A N 2.227 125.066 122.820 0.031 0.000 2.492 111 A HA 0.255 4.575 4.320 0.000 0.000 0.254 111 A C -0.185 177.434 177.584 0.058 0.000 1.091 111 A CA -0.144 51.916 52.037 0.038 0.000 0.768 111 A CB -0.094 18.926 19.000 0.034 0.000 1.028 111 A HN 0.369 nan 8.150 nan 0.000 0.498 112 I N 3.164 123.771 120.570 0.062 0.000 2.404 112 I HA 0.235 4.405 4.170 0.000 0.000 0.293 112 I C -0.249 175.933 176.117 0.109 0.000 0.992 112 I CA -0.746 60.610 61.300 0.092 0.000 1.149 112 I CB 1.422 39.466 38.000 0.074 0.000 1.315 112 I HN 0.625 nan 8.210 nan 0.000 0.446 113 L N 7.597 128.926 121.223 0.176 0.000 2.278 113 L HA 0.350 4.690 4.340 0.000 0.000 0.287 113 L C 0.324 177.343 176.870 0.248 0.000 1.072 113 L CA 0.064 55.015 54.840 0.185 0.000 0.819 113 L CB 0.203 42.391 42.059 0.215 0.000 1.176 113 L HN 0.560 nan 8.230 nan 0.000 0.435 114 R N 4.865 125.447 120.500 0.137 0.000 2.255 114 R HA 0.576 4.916 4.340 0.000 0.000 0.326 114 R C -1.698 174.658 176.300 0.093 0.000 0.986 114 R CA -0.588 55.579 56.100 0.111 0.000 0.847 114 R CB 1.094 31.427 30.300 0.055 0.000 1.111 114 R HN 0.532 nan 8.270 nan 0.000 0.452 115 V N 5.665 125.660 119.914 0.134 0.000 2.417 115 V HA 0.459 4.579 4.120 0.000 0.000 0.291 115 V C 0.059 176.176 176.094 0.039 0.000 1.024 115 V CA -0.754 61.599 62.300 0.088 0.000 0.861 115 V CB 1.521 33.457 31.823 0.189 0.000 0.985 115 V HN 0.748 nan 8.190 nan 0.000 0.436 116 R N 3.251 123.772 120.500 0.035 0.000 2.445 116 R HA 0.624 4.964 4.340 0.000 0.000 0.308 116 R C -0.660 175.694 176.300 0.091 0.000 0.961 116 R CA -0.421 55.708 56.100 0.048 0.000 0.862 116 R CB 1.907 32.276 30.300 0.114 0.000 1.144 116 R HN 0.791 nan 8.270 nan 0.000 0.447 117 Q N 2.459 122.317 119.800 0.096 0.000 2.359 117 Q HA 0.502 4.842 4.340 0.000 0.000 0.274 117 Q C -1.720 174.344 176.000 0.106 0.000 1.074 117 Q CA -0.821 55.041 55.803 0.098 0.000 0.810 117 Q CB 2.449 31.235 28.738 0.079 0.000 1.342 117 Q HN 0.373 nan 8.270 nan 0.000 0.427 118 V N 2.154 122.080 119.914 0.022 0.000 2.531 118 V HA 0.525 4.645 4.120 0.000 0.000 0.301 118 V C -0.853 175.036 176.094 -0.341 0.000 1.034 118 V CA -0.618 61.567 62.300 -0.192 0.000 0.865 118 V CB 2.007 33.690 31.823 -0.232 0.000 0.995 118 V HN 0.788 nan 8.190 nan 0.000 0.424 119 S N 3.795 119.113 115.700 -0.637 0.000 2.473 119 S HA 0.787 5.257 4.470 0.000 0.000 0.307 119 S C -1.187 172.839 174.600 -0.957 0.000 1.094 119 S CA -0.511 57.308 58.200 -0.636 0.000 1.070 119 S CB 1.102 63.895 63.200 -0.677 0.000 1.019 119 S HN 0.551 nan 8.310 nan 0.000 0.480 120 Y N 0.784 120.993 120.300 -0.151 0.000 2.528 120 Y HA 0.589 5.139 4.550 0.000 0.000 0.335 120 Y C 0.067 176.106 175.900 0.232 0.000 1.093 120 Y CA -1.191 56.919 58.100 0.016 0.000 1.134 120 Y CB 0.675 39.170 38.460 0.058 0.000 1.253 120 Y HN 0.483 nan 8.280 nan 0.000 0.478 121 F N 0.786 120.989 119.950 0.422 0.000 2.403 121 F HA 0.115 4.642 4.527 0.000 0.000 0.320 121 F C 1.608 177.474 175.800 0.110 0.000 1.176 121 F CA -0.567 57.529 58.000 0.160 0.000 1.206 121 F CB 0.566 39.551 39.000 -0.026 0.000 1.235 121 F HN 0.630 nan 8.300 nan 0.000 0.565 122 E N 0.447 120.801 120.200 0.256 0.000 2.209 122 E HA -0.236 4.114 4.350 0.000 0.000 0.196 122 E C 1.285 177.950 176.600 0.108 0.000 0.993 122 E CA 1.204 57.661 56.400 0.095 0.000 0.819 122 E CB -0.194 29.526 29.700 0.033 0.000 0.745 122 E HN 0.500 nan 8.360 nan 0.000 0.477 123 N N -0.242 118.553 118.700 0.157 0.000 2.434 123 N HA -0.017 4.723 4.740 0.000 0.000 0.196 123 N C 1.010 176.604 175.510 0.140 0.000 1.183 123 N CA 0.933 54.062 53.050 0.131 0.000 0.849 123 N CB 0.422 38.992 38.487 0.138 0.000 0.992 123 N HN 0.164 nan 8.380 nan 0.000 0.460 124 G N -0.605 108.301 108.800 0.177 0.000 2.176 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 124 G C -0.409 174.656 174.900 0.275 0.000 0.979 124 G CA 0.234 45.439 45.100 0.174 0.000 0.641 124 G HN 0.466 nan 8.290 nan 0.000 0.530 125 L N 2.578 123.968 121.223 0.278 0.000 2.278 125 L HA 0.593 4.933 4.340 0.000 0.000 0.287 125 L C -1.897 175.078 176.870 0.174 0.000 1.072 125 L CA -2.320 52.654 54.840 0.223 0.000 0.819 125 L CB 0.549 42.733 42.059 0.209 0.000 1.176 125 L HN -0.112 nan 8.230 nan 0.000 0.435 126 P HA 0.033 nan 4.420 nan 0.000 0.264 126 P C -0.437 176.749 177.300 -0.190 0.000 1.193 126 P CA 0.385 63.324 63.100 -0.268 0.000 0.763 126 P CB 0.150 31.709 31.700 -0.234 0.000 0.810 127 F N 1.326 121.029 119.950 -0.411 0.000 2.767 127 F HA 0.411 4.938 4.527 0.000 0.000 0.323 127 F C 0.047 175.804 175.800 -0.072 0.000 1.091 127 F CA -0.482 57.340 58.000 -0.297 0.000 1.192 127 F CB 0.361 38.977 39.000 -0.640 0.000 1.056 127 F HN 0.245 nan 8.300 nan 0.000 0.571 128 E N -0.085 119.777 120.200 -0.564 0.000 2.375 128 E HA 0.301 4.651 4.350 0.000 0.000 0.280 128 E C -2.204 174.276 176.600 -0.200 0.000 0.972 128 E CA -1.058 55.197 56.400 -0.242 0.000 0.782 128 E CB 1.604 31.241 29.700 -0.106 0.000 1.229 128 E HN 0.112 nan 8.360 nan 0.000 0.439 129 Y N 2.385 122.550 120.300 -0.224 0.000 2.338 129 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 129 Y C -1.737 174.071 175.900 -0.154 0.000 0.965 129 Y CA -1.297 56.691 58.100 -0.187 0.000 1.208 129 Y CB 1.435 39.806 38.460 -0.149 0.000 1.132 129 Y HN 0.534 nan 8.280 nan 0.000 0.469 130 V N 8.156 127.947 119.914 -0.204 0.000 2.555 130 V HA 0.720 4.840 4.120 0.000 0.000 0.302 130 V C -1.341 174.541 176.094 -0.352 0.000 1.038 130 V CA -0.666 61.457 62.300 -0.295 0.000 0.887 130 V CB 1.549 33.274 31.823 -0.164 0.000 0.991 130 V HN 0.810 nan 8.190 nan 0.000 0.434 131 R N 3.884 124.138 120.500 -0.410 0.000 2.435 131 R HA 0.629 4.969 4.340 0.000 0.000 0.308 131 R C -0.972 175.165 176.300 -0.272 0.000 0.975 131 R CA -0.345 55.557 56.100 -0.329 0.000 0.867 131 R CB 2.098 32.158 30.300 -0.399 0.000 1.171 131 R HN 0.742 nan 8.270 nan 0.000 0.470 132 T N 2.804 117.236 114.554 -0.204 0.000 2.807 132 T HA 0.324 4.674 4.350 0.000 0.000 0.279 132 T C -0.609 173.946 174.700 -0.242 0.000 0.993 132 T CA -0.751 61.164 62.100 -0.308 0.000 0.970 132 T CB 1.621 70.267 68.868 -0.370 0.000 0.950 132 T HN 0.346 nan 8.240 nan 0.000 0.441 133 Q N 2.608 122.256 119.800 -0.253 0.000 2.341 133 Q HA 0.371 4.711 4.340 0.000 0.000 0.268 133 Q C -1.346 174.538 176.000 -0.193 0.000 1.013 133 Q CA -0.552 55.194 55.803 -0.094 0.000 0.798 133 Q CB 1.857 30.625 28.738 0.050 0.000 1.253 133 Q HN 0.653 nan 8.270 nan 0.000 0.457 134 Y N 0.103 120.415 120.300 0.020 0.000 2.387 134 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 134 Y C 0.466 176.401 175.900 0.058 0.000 1.067 134 Y CA -0.987 57.110 58.100 -0.006 0.000 1.114 134 Y CB 1.399 39.882 38.460 0.038 0.000 1.208 134 Y HN 0.637 nan 8.280 nan 0.000 0.458 135 A N 2.055 124.991 122.820 0.193 0.000 2.515 135 A HA 0.283 4.603 4.320 0.000 0.000 0.263 135 A C 1.505 179.208 177.584 0.199 0.000 1.096 135 A CA 0.498 52.626 52.037 0.152 0.000 0.769 135 A CB -0.533 18.531 19.000 0.106 0.000 1.040 135 A HN 1.123 nan 8.150 nan 0.000 0.505 136 G N 2.160 111.052 108.800 0.153 0.000 2.476 136 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 136 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 136 G C 1.856 176.819 174.900 0.104 0.000 1.164 136 G CA 1.468 46.645 45.100 0.127 0.000 0.768 136 G HN 1.274 nan 8.290 nan 0.000 0.560 137 S N 0.364 116.116 115.700 0.087 0.000 2.474 137 S HA -0.002 4.468 4.470 0.000 0.000 0.235 137 S C 1.980 176.634 174.600 0.089 0.000 0.997 137 S CA 0.880 59.121 58.200 0.069 0.000 0.949 137 S CB -0.139 63.095 63.200 0.057 0.000 0.766 137 S HN 0.534 nan 8.310 nan 0.000 0.517 138 R N -0.650 119.929 120.500 0.132 0.000 2.362 138 R HA 0.425 4.765 4.340 0.000 0.000 0.227 138 R C -0.675 175.779 176.300 0.257 0.000 0.905 138 R CA -0.132 56.064 56.100 0.161 0.000 1.067 138 R CB 0.177 30.566 30.300 0.148 0.000 1.078 138 R HN 0.450 nan 8.270 nan 0.000 0.516 139 F N 0.955 120.923 119.950 0.029 0.000 2.613 139 F HA 0.452 4.979 4.527 0.000 0.000 0.314 139 F C -1.343 174.396 175.800 -0.102 0.000 1.075 139 F CA -1.366 56.624 58.000 -0.017 0.000 0.945 139 F CB 1.976 40.965 39.000 -0.018 0.000 1.310 139 F HN -0.262 nan 8.300 nan 0.000 0.467 140 E N 3.805 123.313 120.200 -1.154 0.000 2.290 140 E HA 0.214 4.565 4.350 0.000 0.000 0.274 140 E C -1.922 173.609 176.600 -1.782 0.000 0.889 140 E CA -0.549 55.145 56.400 -1.177 0.000 0.760 140 E CB 2.668 31.836 29.700 -0.886 0.000 1.206 140 E HN 0.531 nan 8.360 nan 0.000 0.419 141 F N 3.231 122.377 119.950 -1.339 0.000 2.391 141 F HA 0.326 4.853 4.527 0.000 0.000 0.359 141 F C -0.881 174.530 175.800 -0.649 0.000 1.122 141 F CA -0.536 56.930 58.000 -0.891 0.000 1.120 141 F CB 0.351 39.071 39.000 -0.467 0.000 1.142 141 F HN 0.308 nan 8.300 nan 0.000 0.483 142 Y N 6.471 126.476 120.300 -0.492 0.000 2.350 142 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 142 Y C -0.368 175.374 175.900 -0.263 0.000 1.006 142 Y CA -0.731 57.203 58.100 -0.277 0.000 1.166 142 Y CB 0.608 38.933 38.460 -0.226 0.000 1.168 142 Y HN 0.375 nan 8.280 nan 0.000 0.502 143 L N 3.999 125.258 121.223 0.059 0.000 2.319 143 L HA 0.157 4.497 4.340 0.000 0.000 0.280 143 L C 0.582 177.490 176.870 0.065 0.000 1.099 143 L CA -0.136 54.766 54.840 0.104 0.000 0.828 143 L CB 0.184 42.316 42.059 0.122 0.000 1.150 143 L HN 0.653 nan 8.230 nan 0.000 0.442 144 E N 0.000 120.234 120.200 0.056 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.426 56.400 0.043 0.000 0.976 144 E CB 0.000 29.730 29.700 0.051 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440