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 1zkp_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKXTVVGFW GGFPEAGEAT SGYLFEHDGF RLLVDCGSGV LAQLQKYITP DATA SEQUENCE SDIDAVVLSH YHHDHVADIG VLQYARLITS ATKGQLPELP IYGHTFDENG DATA SEQUENCE FHSLTHEPHT KGIPYNPEET LQIGPFSISF LKTVHPVTCF AXRITAGNDI DATA SEQUENCE VVYSADSSYI PEFIPFTKDA DLFICECNXY AHQEAAKAGH XNSTEVASIA DATA SEQUENCE KDANVKELLL THLPHTGNPA DLVTEAKQIF SGHITLAHSG YVWNS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.710 177.584 0.210 0.000 1.274 0 A CA 0.000 52.099 52.037 0.103 0.000 0.836 0 A CB 0.000 19.020 19.000 0.034 0.000 0.831 5 V N 4.126 123.943 119.914 -0.161 0.000 2.446 5 V HA 0.093 4.213 4.120 -0.000 0.000 0.276 5 V C 1.345 177.361 176.094 -0.129 0.000 1.030 5 V CA 0.277 62.545 62.300 -0.054 0.000 1.033 5 V CB 0.759 32.598 31.823 0.026 0.000 0.993 5 V HN 0.886 nan 8.190 nan 0.000 0.477 6 V N 4.355 124.170 119.914 -0.166 0.000 2.492 6 V HA 0.343 4.463 4.120 -0.000 0.000 0.241 6 V C 1.138 177.245 176.094 0.021 0.000 1.041 6 V CA 1.393 63.683 62.300 -0.017 0.000 1.057 6 V CB -0.023 31.790 31.823 -0.016 0.000 0.711 6 V HN 0.896 nan 8.190 nan 0.000 0.468 7 G N -1.133 107.576 108.800 -0.152 0.000 2.659 7 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 7 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 7 G C -0.681 174.098 174.900 -0.203 0.000 1.369 7 G CA -0.104 44.916 45.100 -0.134 0.000 0.937 7 G HN 0.241 nan 8.290 nan 0.000 0.485 8 F N -3.292 116.496 119.950 -0.270 0.000 3.087 8 F HA 0.420 4.947 4.527 -0.000 0.000 0.371 8 F C -0.281 175.313 175.800 -0.343 0.000 1.144 8 F CA -1.600 56.239 58.000 -0.267 0.000 1.030 8 F CB 0.061 38.872 39.000 -0.314 0.000 1.366 8 F HN 0.357 nan 8.300 nan 0.000 0.522 9 W N 3.135 124.010 121.300 -0.709 0.000 2.238 9 W HA 0.576 5.237 4.660 0.000 0.000 0.321 9 W C 1.043 177.258 176.519 -0.506 0.000 1.293 9 W CA -0.412 56.573 57.345 -0.600 0.000 1.204 9 W CB 1.048 30.143 29.460 -0.608 0.000 1.167 9 W HN 0.236 nan 8.180 nan 0.000 0.553 10 G N 1.400 110.034 108.800 -0.277 0.000 2.403 10 G HA2 0.418 4.378 3.960 -0.000 0.000 0.259 10 G HA3 0.418 4.378 3.960 -0.000 0.000 0.259 10 G C 0.843 175.670 174.900 -0.121 0.000 1.244 10 G CA 0.176 44.880 45.100 -0.661 0.000 0.849 10 G HN 1.149 nan 8.290 nan 0.000 0.532 11 G N 1.623 110.399 108.800 -0.041 0.000 3.078 11 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.227 11 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.227 11 G C 0.340 175.392 174.900 0.253 0.000 1.306 11 G CA 1.290 46.513 45.100 0.205 0.000 0.841 11 G HN 2.108 nan 8.290 nan 0.000 0.530 12 F N -0.507 119.456 119.950 0.022 0.000 2.693 12 F HA 0.791 5.317 4.527 -0.000 0.000 0.309 12 F C -3.014 172.761 175.800 -0.042 0.000 1.129 12 F CA -2.141 55.821 58.000 -0.062 0.000 0.948 12 F CB 1.367 40.268 39.000 -0.165 0.000 1.315 12 F HN 0.155 nan 8.300 nan 0.000 0.447 13 P HA 0.275 nan 4.420 nan 0.000 0.284 13 P C -1.133 175.901 177.300 -0.443 0.000 1.258 13 P CA -0.129 62.832 63.100 -0.232 0.000 0.824 13 P CB 1.817 33.484 31.700 -0.054 0.000 1.038 14 E N 0.411 120.032 120.200 -0.965 0.000 2.322 14 E HA 0.419 4.769 4.350 -0.000 0.000 0.257 14 E C 0.128 176.565 176.600 -0.271 0.000 1.155 14 E CA -0.879 55.111 56.400 -0.683 0.000 0.936 14 E CB 0.676 29.725 29.700 -1.085 0.000 1.130 14 E HN 0.488 nan 8.360 nan 0.000 0.465 15 A N 0.449 123.187 122.820 -0.137 0.000 2.580 15 A HA 0.235 4.555 4.320 -0.000 0.000 0.244 15 A C 1.200 178.793 177.584 0.015 0.000 1.045 15 A CA 1.000 53.015 52.037 -0.037 0.000 0.761 15 A CB -0.933 18.060 19.000 -0.012 0.000 0.962 15 A HN 0.822 nan 8.150 nan 0.000 0.512 16 G N 1.863 110.677 108.800 0.023 0.000 2.166 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 16 G C 0.111 175.062 174.900 0.085 0.000 0.986 16 G CA 1.122 46.252 45.100 0.051 0.000 0.683 16 G HN 0.931 nan 8.290 nan 0.000 0.527 17 E N -1.075 119.177 120.200 0.087 0.000 2.573 17 E HA 0.846 5.196 4.350 -0.000 0.000 0.218 17 E C 0.090 176.740 176.600 0.084 0.000 0.777 17 E CA -0.506 55.980 56.400 0.143 0.000 0.970 17 E CB 1.532 31.418 29.700 0.309 0.000 1.666 17 E HN 0.876 nan 8.360 nan 0.000 0.384 18 A N 0.287 123.151 122.820 0.074 0.000 2.587 18 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 18 A C -0.281 177.268 177.584 -0.059 0.000 1.087 18 A CA -0.507 51.534 52.037 0.006 0.000 0.692 18 A CB 1.238 20.235 19.000 -0.005 0.000 1.291 18 A HN 0.556 nan 8.150 nan 0.000 0.407 19 T N -1.016 113.498 114.554 -0.067 0.000 2.865 19 T HA 0.515 4.865 4.350 -0.000 0.000 0.302 19 T C 0.620 175.208 174.700 -0.186 0.000 1.078 19 T CA 0.158 62.183 62.100 -0.125 0.000 0.942 19 T CB -0.050 68.760 68.868 -0.097 0.000 1.387 19 T HN 0.808 nan 8.240 nan 0.000 0.557 20 S N 0.457 116.028 115.700 -0.215 0.000 2.673 20 S HA 0.453 4.923 4.470 -0.000 0.000 0.308 20 S C 0.414 174.867 174.600 -0.245 0.000 1.246 20 S CA 0.070 58.162 58.200 -0.181 0.000 1.077 20 S CB -0.706 62.484 63.200 -0.017 0.000 0.814 20 S HN 1.147 nan 8.310 nan 0.000 0.503 21 G N 2.832 111.265 108.800 -0.613 0.000 2.682 21 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 21 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 21 G C -1.893 172.549 174.900 -0.764 0.000 1.396 21 G CA -0.706 44.135 45.100 -0.431 0.000 1.104 21 G HN 0.509 nan 8.290 nan 0.000 0.587 22 Y N 1.347 121.640 120.300 -0.013 0.000 2.373 22 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 22 Y C -0.227 175.678 175.900 0.009 0.000 0.979 22 Y CA -1.085 56.978 58.100 -0.062 0.000 1.080 22 Y CB 2.536 40.938 38.460 -0.096 0.000 1.190 22 Y HN 0.541 nan 8.280 nan 0.000 0.446 23 L N 4.720 125.947 121.223 0.006 0.000 2.257 23 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 23 L C -1.602 175.252 176.870 -0.027 0.000 1.044 23 L CA -0.409 54.455 54.840 0.041 0.000 0.810 23 L CB -0.300 41.743 42.059 -0.027 0.000 1.193 23 L HN 0.394 nan 8.230 nan 0.000 0.425 24 F N 3.458 123.418 119.950 0.017 0.000 2.404 24 F HA 0.523 5.050 4.527 -0.000 0.000 0.339 24 F C 0.352 176.305 175.800 0.256 0.000 1.105 24 F CA -0.349 57.693 58.000 0.069 0.000 1.087 24 F CB 1.313 40.183 39.000 -0.217 0.000 1.143 24 F HN 0.457 nan 8.300 nan 0.000 0.491 25 E N 1.601 122.107 120.200 0.510 0.000 2.256 25 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 25 E C -1.657 175.266 176.600 0.538 0.000 0.877 25 E CA -0.939 55.756 56.400 0.492 0.000 0.757 25 E CB 2.464 32.311 29.700 0.245 0.000 1.183 25 E HN 0.571 nan 8.360 nan 0.000 0.418 26 H N 1.502 120.772 119.070 0.335 0.000 3.042 26 H HA 0.150 4.706 4.556 -0.000 0.000 0.345 26 H C -1.039 174.310 175.328 0.035 0.000 1.052 26 H CA -0.485 55.596 56.048 0.054 0.000 1.311 26 H CB 1.075 30.651 29.762 -0.311 0.000 1.810 26 H HN 0.534 nan 8.280 nan 0.000 0.505 27 D N 3.731 123.880 120.400 -0.418 0.000 2.737 27 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 27 D C 1.172 177.465 176.300 -0.012 0.000 1.155 27 D CA 2.664 56.512 54.000 -0.253 0.000 0.667 27 D CB -1.198 39.418 40.800 -0.307 0.000 1.060 27 D HN 1.277 nan 8.370 nan 0.000 0.427 28 G N -1.229 107.600 108.800 0.047 0.000 2.179 28 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 28 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 28 G C 0.254 175.256 174.900 0.169 0.000 0.977 28 G CA 0.119 45.273 45.100 0.091 0.000 0.641 28 G HN 0.640 nan 8.290 nan 0.000 0.533 29 F N 1.573 121.590 119.950 0.112 0.000 2.411 29 F HA 0.753 5.280 4.527 -0.000 0.000 0.350 29 F C 0.544 176.522 175.800 0.297 0.000 1.114 29 F CA -1.091 57.027 58.000 0.197 0.000 1.135 29 F CB 0.783 39.915 39.000 0.219 0.000 1.120 29 F HN -0.051 nan 8.300 nan 0.000 0.495 30 R N 5.810 126.317 120.500 0.012 0.000 2.246 30 R HA 0.436 4.776 4.340 -0.000 0.000 0.332 30 R C -1.630 174.741 176.300 0.119 0.000 0.974 30 R CA -0.702 55.474 56.100 0.127 0.000 0.837 30 R CB 1.043 31.355 30.300 0.020 0.000 1.145 30 R HN 0.609 nan 8.270 nan 0.000 0.467 31 L N 4.199 125.604 121.223 0.302 0.000 2.305 31 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 31 L C -1.419 175.541 176.870 0.150 0.000 1.013 31 L CA -0.931 54.032 54.840 0.205 0.000 0.819 31 L CB 1.288 43.337 42.059 -0.017 0.000 1.227 31 L HN 0.508 nan 8.230 nan 0.000 0.417 32 L N 6.518 127.823 121.223 0.136 0.000 2.264 32 L HA 0.536 4.875 4.340 -0.000 0.000 0.289 32 L C -0.897 176.056 176.870 0.139 0.000 1.044 32 L CA -0.051 54.874 54.840 0.142 0.000 0.807 32 L CB 1.443 43.570 42.059 0.114 0.000 1.192 32 L HN 0.429 nan 8.230 nan 0.000 0.425 33 V N 5.671 125.689 119.914 0.173 0.000 2.333 33 V HA 0.450 4.569 4.120 -0.000 0.000 0.274 33 V C -0.628 175.591 176.094 0.207 0.000 1.028 33 V CA -0.520 61.868 62.300 0.148 0.000 0.851 33 V CB 0.447 32.300 31.823 0.051 0.000 1.000 33 V HN 0.934 nan 8.190 nan 0.000 0.456 34 D N 2.265 122.808 120.400 0.238 0.000 10.873 34 D HA -0.203 4.436 4.640 -0.000 0.000 0.355 34 D C -0.308 176.077 176.300 0.141 0.000 3.125 34 D CA 0.505 54.659 54.000 0.257 0.000 2.637 34 D CB -0.383 40.675 40.800 0.430 0.000 1.188 34 D HN 0.816 nan 8.370 nan 0.000 0.939 35 C N 2.380 121.751 119.300 0.119 0.000 3.319 35 C HA 0.599 5.059 4.460 -0.000 0.000 0.200 35 C C 0.948 175.972 174.990 0.056 0.000 1.332 35 C CA 0.436 59.497 59.018 0.072 0.000 1.170 35 C CB -0.733 27.058 27.740 0.084 0.000 1.855 35 C HN 0.665 nan 8.230 nan 0.000 0.593 36 G N 0.988 109.798 108.800 0.017 0.000 2.489 36 G HA2 0.410 4.369 3.960 -0.000 0.000 0.271 36 G HA3 0.410 4.369 3.960 -0.000 0.000 0.271 36 G C 0.099 175.007 174.900 0.012 0.000 1.427 36 G CA 0.081 45.184 45.100 0.005 0.000 1.057 36 G HN 0.784 nan 8.290 nan 0.000 0.532 37 S N -1.135 114.575 115.700 0.016 0.000 2.531 37 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 37 S C 1.419 176.025 174.600 0.010 0.000 1.305 37 S CA 0.934 59.147 58.200 0.022 0.000 1.058 37 S CB 0.138 63.361 63.200 0.038 0.000 0.899 37 S HN 2.175 nan 8.310 nan 0.000 0.493 38 G N 3.159 111.967 108.800 0.013 0.000 2.184 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 38 G C 0.786 175.697 174.900 0.019 0.000 0.975 38 G CA 0.377 45.487 45.100 0.016 0.000 0.642 38 G HN 0.835 nan 8.290 nan 0.000 0.536 39 V N 0.327 120.247 119.914 0.011 0.000 2.358 39 V HA -0.082 4.037 4.120 -0.000 0.000 0.246 39 V C 2.659 178.773 176.094 0.033 0.000 1.047 39 V CA 2.215 64.524 62.300 0.014 0.000 1.035 39 V CB -0.374 31.445 31.823 -0.006 0.000 0.658 39 V HN 0.445 nan 8.190 nan 0.000 0.452 40 L N 0.882 122.120 121.223 0.026 0.000 2.046 40 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 40 L C 2.451 179.336 176.870 0.025 0.000 1.077 40 L CA 2.280 57.137 54.840 0.028 0.000 0.747 40 L CB -0.999 41.071 42.059 0.018 0.000 0.896 40 L HN 0.226 nan 8.230 nan 0.000 0.432 41 A N -1.221 121.611 122.820 0.020 0.000 1.883 41 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 41 A C 2.162 179.751 177.584 0.009 0.000 1.186 41 A CA 1.671 53.715 52.037 0.012 0.000 0.624 41 A CB -0.527 18.481 19.000 0.013 0.000 0.822 41 A HN 0.574 nan 8.150 nan 0.000 0.444 42 Q N -1.043 118.777 119.800 0.034 0.000 2.123 42 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 42 Q C 2.066 178.109 176.000 0.072 0.000 0.966 42 Q CA 1.135 56.972 55.803 0.056 0.000 0.845 42 Q CB -0.579 28.232 28.738 0.121 0.000 0.907 42 Q HN 0.587 nan 8.270 nan 0.000 0.439 43 L N 1.337 122.629 121.223 0.114 0.000 2.127 43 L HA -0.192 4.147 4.340 -0.000 0.000 0.211 43 L C 1.771 178.701 176.870 0.100 0.000 1.089 43 L CA 1.779 56.734 54.840 0.192 0.000 0.757 43 L CB -0.315 41.817 42.059 0.123 0.000 0.899 43 L HN 0.178 nan 8.230 nan 0.000 0.434 44 Q N -0.952 118.842 119.800 -0.009 0.000 2.482 44 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 44 Q C 1.692 177.598 176.000 -0.157 0.000 0.961 44 Q CA 0.310 56.084 55.803 -0.048 0.000 0.945 44 Q CB 0.058 28.779 28.738 -0.027 0.000 1.012 44 Q HN 0.536 nan 8.270 nan 0.000 0.515 45 K N -0.542 119.643 120.400 -0.359 0.000 2.362 45 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 45 K C 0.672 176.868 176.600 -0.673 0.000 1.046 45 K CA 1.103 57.023 56.287 -0.612 0.000 0.952 45 K CB 0.263 32.207 32.500 -0.927 0.000 0.753 45 K HN 0.328 nan 8.250 nan 0.000 0.466 46 Y N -0.311 120.000 120.300 0.018 0.000 2.673 46 Y HA 0.262 4.812 4.550 -0.000 0.000 0.278 46 Y C 1.098 177.006 175.900 0.015 0.000 1.127 46 Y CA -0.889 57.220 58.100 0.015 0.000 1.261 46 Y CB 0.534 39.002 38.460 0.015 0.000 1.412 46 Y HN -0.100 nan 8.280 nan 0.000 0.496 47 I N -2.142 118.517 120.570 0.148 0.000 3.191 47 I HA 0.640 4.810 4.170 -0.000 0.000 0.313 47 I C -0.407 175.741 176.117 0.052 0.000 1.193 47 I CA -1.190 60.164 61.300 0.090 0.000 0.968 47 I CB 2.189 40.248 38.000 0.097 0.000 1.262 47 I HN -0.043 nan 8.210 nan 0.000 0.456 48 T N -1.050 113.525 114.554 0.034 0.000 2.902 48 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 48 T C -2.091 172.623 174.700 0.024 0.000 0.992 48 T CA -1.716 60.397 62.100 0.021 0.000 1.015 48 T CB 1.308 70.183 68.868 0.013 0.000 1.044 48 T HN 0.510 nan 8.240 nan 0.000 0.520 49 P HA -0.111 nan 4.420 nan 0.000 0.218 49 P C 1.851 179.159 177.300 0.013 0.000 1.148 49 P CA 1.302 64.414 63.100 0.019 0.000 0.822 49 P CB -0.108 31.601 31.700 0.014 0.000 0.784 50 S N -1.391 114.315 115.700 0.009 0.000 2.447 50 S HA -0.135 4.334 4.470 -0.000 0.000 0.233 50 S C 1.611 176.210 174.600 -0.001 0.000 1.006 50 S CA 1.145 59.348 58.200 0.005 0.000 0.957 50 S CB -1.093 62.110 63.200 0.005 0.000 0.773 50 S HN 0.052 nan 8.310 nan 0.000 0.507 51 D N 1.564 121.966 120.400 0.002 0.000 2.269 51 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 51 D C 0.550 176.833 176.300 -0.028 0.000 0.963 51 D CA 0.278 54.275 54.000 -0.005 0.000 0.864 51 D CB -0.320 40.489 40.800 0.015 0.000 0.936 51 D HN 0.502 nan 8.370 nan 0.000 0.505 52 I N 1.803 122.364 120.570 -0.014 0.000 2.683 52 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 52 I C 1.234 177.299 176.117 -0.087 0.000 1.175 52 I CA 0.215 61.500 61.300 -0.026 0.000 1.429 52 I CB 0.693 38.703 38.000 0.017 0.000 1.371 52 I HN -0.222 nan 8.210 nan 0.000 0.569 53 D N 4.893 125.167 120.400 -0.211 0.000 2.324 53 D HA 0.281 4.921 4.640 -0.000 0.000 0.212 53 D C 0.418 176.645 176.300 -0.121 0.000 0.984 53 D CA 0.565 54.343 54.000 -0.370 0.000 0.885 53 D CB 0.793 40.907 40.800 -1.143 0.000 0.996 53 D HN 0.637 nan 8.370 nan 0.000 0.505 54 A N -0.057 122.781 122.820 0.029 0.000 2.601 54 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 54 A C -1.549 176.176 177.584 0.235 0.000 1.075 54 A CA -0.540 51.654 52.037 0.262 0.000 0.671 54 A CB 1.409 20.725 19.000 0.528 0.000 1.277 54 A HN -0.119 nan 8.150 nan 0.000 0.417 55 V N 0.065 120.152 119.914 0.289 0.000 2.789 55 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 55 V C -0.752 175.542 176.094 0.334 0.000 1.073 55 V CA -0.650 61.794 62.300 0.240 0.000 0.921 55 V CB 1.675 33.606 31.823 0.181 0.000 1.009 55 V HN 1.307 nan 8.190 nan 0.000 0.426 56 V N 5.773 125.844 119.914 0.261 0.000 2.709 56 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 56 V C -1.309 174.970 176.094 0.307 0.000 1.062 56 V CA -0.393 62.100 62.300 0.322 0.000 0.901 56 V CB 1.985 33.925 31.823 0.196 0.000 1.003 56 V HN 0.746 nan 8.190 nan 0.000 0.425 57 L N 5.655 127.102 121.223 0.374 0.000 2.362 57 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 57 L C 1.262 178.366 176.870 0.389 0.000 0.998 57 L CA -0.208 54.801 54.840 0.281 0.000 0.820 57 L CB 2.200 44.288 42.059 0.048 0.000 1.270 57 L HN 0.826 nan 8.230 nan 0.000 0.415 58 S N 0.550 116.501 115.700 0.419 0.000 2.395 58 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 58 S C 0.508 175.390 174.600 0.470 0.000 1.027 58 S CA 0.629 59.126 58.200 0.494 0.000 0.965 58 S CB -0.215 63.259 63.200 0.456 0.000 0.812 58 S HN 0.839 nan 8.310 nan 0.000 0.482 59 H N -2.090 116.988 119.070 0.014 0.000 2.917 59 H HA 0.294 4.849 4.556 -0.000 0.000 0.299 59 H C -1.488 173.719 175.328 -0.202 0.000 1.418 59 H CA -1.018 54.994 56.048 -0.060 0.000 1.138 59 H CB -0.208 29.537 29.762 -0.030 0.000 1.830 59 H HN 0.066 nan 8.280 nan 0.000 0.514 60 Y N -0.464 119.876 120.300 0.067 0.000 2.571 60 Y HA 0.218 4.767 4.550 -0.000 0.000 0.275 60 Y C 0.885 176.781 175.900 -0.007 0.000 1.179 60 Y CA -0.331 57.777 58.100 0.013 0.000 1.242 60 Y CB -0.266 38.212 38.460 0.031 0.000 1.126 60 Y HN 0.512 nan 8.280 nan 0.000 0.524 61 H N 0.133 119.172 119.070 -0.050 0.000 2.948 61 H HA -0.060 4.496 4.556 -0.000 0.000 0.351 61 H C 0.955 176.303 175.328 0.033 0.000 1.079 61 H CA -0.045 55.986 56.048 -0.030 0.000 1.407 61 H CB 0.831 30.680 29.762 0.146 0.000 1.373 61 H HN 0.336 nan 8.280 nan 0.000 0.605 62 H N 2.058 121.309 119.070 0.302 0.000 2.387 62 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 62 H C 1.500 176.926 175.328 0.163 0.000 1.099 62 H CA 1.545 57.708 56.048 0.192 0.000 1.315 62 H CB -0.080 29.762 29.762 0.134 0.000 1.380 62 H HN 0.757 nan 8.280 nan 0.000 0.513 63 D N -0.042 120.535 120.400 0.296 0.000 2.378 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 63 D C 1.092 177.327 176.300 -0.109 0.000 1.012 63 D CA 0.654 54.724 54.000 0.116 0.000 0.905 63 D CB -0.407 40.458 40.800 0.108 0.000 0.895 63 D HN 0.544 nan 8.370 nan 0.000 0.532 64 H N -0.435 118.708 119.070 0.121 0.000 3.241 64 H HA 0.165 4.720 4.556 -0.000 0.000 0.260 64 H C 1.386 176.757 175.328 0.073 0.000 1.084 64 H CA 0.568 56.668 56.048 0.087 0.000 1.203 64 H CB 1.682 31.422 29.762 -0.036 0.000 1.524 64 H HN 0.173 nan 8.280 nan 0.000 0.521 65 V N -3.072 116.949 119.914 0.180 0.000 3.382 65 V HA 0.492 4.612 4.120 -0.000 0.000 0.296 65 V C 2.001 178.179 176.094 0.140 0.000 1.529 65 V CA 0.474 62.868 62.300 0.156 0.000 1.048 65 V CB 0.320 32.256 31.823 0.188 0.000 0.878 65 V HN 0.153 nan 8.190 nan 0.000 0.442 66 A N 0.738 123.640 122.820 0.135 0.000 1.986 66 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 66 A C 1.649 179.261 177.584 0.047 0.000 1.171 66 A CA 2.494 54.592 52.037 0.102 0.000 0.640 66 A CB -0.543 18.508 19.000 0.084 0.000 0.811 66 A HN 0.548 nan 8.150 nan 0.000 0.451 67 D N -0.680 119.743 120.400 0.038 0.000 2.328 67 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 67 D C 1.493 177.793 176.300 -0.001 0.000 1.072 67 D CA -0.128 53.877 54.000 0.008 0.000 0.850 67 D CB 0.068 40.875 40.800 0.012 0.000 0.922 67 D HN 0.306 nan 8.370 nan 0.000 0.516 68 I N 0.563 121.145 120.570 0.020 0.000 2.226 68 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 68 I C 2.393 178.486 176.117 -0.039 0.000 1.100 68 I CA 1.101 62.412 61.300 0.017 0.000 1.374 68 I CB -1.155 36.878 38.000 0.055 0.000 1.057 68 I HN 0.036 nan 8.210 nan 0.000 0.413 69 G N 1.245 109.990 108.800 -0.092 0.000 2.421 69 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 69 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 69 G C 1.747 176.389 174.900 -0.430 0.000 1.171 69 G CA 1.456 46.414 45.100 -0.237 0.000 0.775 69 G HN 0.383 nan 8.290 nan 0.000 0.543 70 V N -0.728 118.995 119.914 -0.320 0.000 2.759 70 V HA 0.016 4.136 4.120 -0.000 0.000 0.256 70 V C 2.553 178.593 176.094 -0.090 0.000 1.080 70 V CA 1.472 63.620 62.300 -0.253 0.000 1.101 70 V CB -0.559 31.201 31.823 -0.106 0.000 0.698 70 V HN 0.214 nan 8.190 nan 0.000 0.477 71 L N 1.007 122.193 121.223 -0.062 0.000 2.056 71 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 71 L C 2.603 179.470 176.870 -0.004 0.000 1.078 71 L CA 2.055 56.888 54.840 -0.012 0.000 0.749 71 L CB -0.852 41.212 42.059 0.008 0.000 0.901 71 L HN 0.364 nan 8.230 nan 0.000 0.433 72 Q N -1.502 118.290 119.800 -0.013 0.000 2.096 72 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 72 Q C 2.140 178.163 176.000 0.038 0.000 0.982 72 Q CA 2.050 57.866 55.803 0.021 0.000 0.850 72 Q CB -0.404 28.402 28.738 0.114 0.000 0.901 72 Q HN 0.505 nan 8.270 nan 0.000 0.422 73 Y N 0.110 120.366 120.300 -0.073 0.000 2.224 73 Y HA -0.122 4.427 4.550 -0.000 0.000 0.289 73 Y C 2.423 178.243 175.900 -0.132 0.000 1.146 73 Y CA 0.621 58.654 58.100 -0.112 0.000 1.182 73 Y CB -1.156 37.281 38.460 -0.039 0.000 0.983 73 Y HN 0.145 nan 8.280 nan 0.000 0.524 74 A N 0.479 123.343 122.820 0.073 0.000 1.908 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 74 A C 2.412 179.976 177.584 -0.033 0.000 1.181 74 A CA 1.485 53.532 52.037 0.016 0.000 0.627 74 A CB -0.365 18.646 19.000 0.017 0.000 0.818 74 A HN 0.212 nan 8.150 nan 0.000 0.445 75 R N -0.714 119.754 120.500 -0.054 0.000 2.075 75 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 75 R C 2.212 178.404 176.300 -0.180 0.000 1.126 75 R CA 1.234 57.294 56.100 -0.067 0.000 0.963 75 R CB -1.325 28.966 30.300 -0.015 0.000 0.858 75 R HN 0.636 nan 8.270 nan 0.000 0.435 76 L N 0.750 121.709 121.223 -0.441 0.000 1.989 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 76 L C 2.281 178.960 176.870 -0.318 0.000 1.071 76 L CA 1.496 55.859 54.840 -0.795 0.000 0.749 76 L CB -0.244 41.263 42.059 -0.920 0.000 0.890 76 L HN 0.054 nan 8.230 nan 0.000 0.431 77 I N -0.687 119.766 120.570 -0.195 0.000 2.179 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 77 I C 2.372 178.448 176.117 -0.068 0.000 1.088 77 I CA 1.738 62.973 61.300 -0.108 0.000 1.357 77 I CB -0.511 37.447 38.000 -0.069 0.000 1.051 77 I HN 0.302 nan 8.210 nan 0.000 0.409 78 T N -0.145 114.376 114.554 -0.056 0.000 2.746 78 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 78 T C 2.125 176.814 174.700 -0.018 0.000 1.039 78 T CA 1.723 63.806 62.100 -0.028 0.000 1.142 78 T CB -0.185 68.672 68.868 -0.017 0.000 0.866 78 T HN 0.257 nan 8.240 nan 0.000 0.444 79 S N 1.252 116.942 115.700 -0.018 0.000 2.368 79 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 79 S C 2.524 177.131 174.600 0.012 0.000 1.030 79 S CA 1.006 59.216 58.200 0.016 0.000 0.999 79 S CB -0.473 62.769 63.200 0.070 0.000 0.844 79 S HN 0.600 nan 8.310 nan 0.000 0.459 80 A N 0.975 123.791 122.820 -0.007 0.000 2.014 80 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 80 A C 2.290 179.869 177.584 -0.007 0.000 1.163 80 A CA 1.881 53.916 52.037 -0.004 0.000 0.652 80 A CB -0.680 18.307 19.000 -0.021 0.000 0.808 80 A HN 0.633 nan 8.150 nan 0.000 0.449 81 T N -4.470 110.077 114.554 -0.012 0.000 2.978 81 T HA 0.244 4.594 4.350 -0.000 0.000 0.248 81 T C 1.450 176.147 174.700 -0.006 0.000 1.018 81 T CA 0.685 62.779 62.100 -0.011 0.000 1.026 81 T CB 0.088 68.946 68.868 -0.015 0.000 1.032 81 T HN 0.371 nan 8.240 nan 0.000 0.485 82 K N 0.684 121.082 120.400 -0.004 0.000 2.402 82 K HA 0.521 4.841 4.320 -0.000 0.000 0.203 82 K C 0.345 176.947 176.600 0.003 0.000 1.077 82 K CA 0.100 56.386 56.287 -0.001 0.000 1.051 82 K CB 1.486 33.985 32.500 -0.002 0.000 0.907 82 K HN 0.498 nan 8.250 nan 0.000 0.554 83 G N 1.934 110.738 108.800 0.006 0.000 2.764 83 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.678 83 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.678 83 G C -1.380 173.529 174.900 0.016 0.000 1.341 83 G CA -1.146 43.959 45.100 0.010 0.000 0.836 83 G HN 0.018 nan 8.290 nan 0.000 0.632 84 Q N 0.311 120.123 119.800 0.020 0.000 2.308 84 Q HA 0.363 4.702 4.340 -0.000 0.000 0.313 84 Q C 0.464 176.481 176.000 0.028 0.000 1.075 84 Q CA 0.657 56.478 55.803 0.029 0.000 0.995 84 Q CB 0.258 29.011 28.738 0.025 0.000 1.107 84 Q HN 0.543 nan 8.270 nan 0.000 0.380 85 L N 6.228 127.474 121.223 0.038 0.000 2.352 85 L HA 0.584 4.923 4.340 -0.000 0.000 0.269 85 L C -1.820 175.070 176.870 0.034 0.000 1.034 85 L CA -2.476 52.384 54.840 0.033 0.000 0.806 85 L CB 1.083 43.164 42.059 0.036 0.000 1.244 85 L HN 0.658 nan 8.230 nan 0.000 0.447 86 P HA 0.016 nan 4.420 nan 0.000 0.269 86 P C -0.702 176.616 177.300 0.029 0.000 1.215 86 P CA -0.402 62.714 63.100 0.027 0.000 0.780 86 P CB 0.424 32.142 31.700 0.030 0.000 0.898 87 E N 1.302 121.514 120.200 0.019 0.000 2.415 87 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 87 E C -0.861 175.756 176.600 0.029 0.000 0.995 87 E CA -0.430 55.978 56.400 0.013 0.000 0.915 87 E CB 0.207 29.902 29.700 -0.008 0.000 0.951 87 E HN 0.218 nan 8.360 nan 0.000 0.449 88 L N 8.293 129.536 121.223 0.033 0.000 2.260 88 L HA 0.371 4.710 4.340 -0.000 0.000 0.289 88 L C -2.346 174.542 176.870 0.030 0.000 1.057 88 L CA -2.117 52.749 54.840 0.044 0.000 0.811 88 L CB 1.098 43.185 42.059 0.047 0.000 1.184 88 L HN 0.420 nan 8.230 nan 0.000 0.429 89 P HA 0.237 nan 4.420 nan 0.000 0.281 89 P C -0.943 176.357 177.300 0.001 0.000 1.252 89 P CA 0.048 63.116 63.100 -0.054 0.000 0.778 89 P CB 0.931 32.593 31.700 -0.064 0.000 0.895 90 I N 4.312 124.833 120.570 -0.082 0.000 2.420 90 I HA 0.276 4.446 4.170 -0.000 0.000 0.282 90 I C -0.195 175.951 176.117 0.048 0.000 1.019 90 I CA -0.931 60.406 61.300 0.061 0.000 1.130 90 I CB 0.872 38.898 38.000 0.044 0.000 1.262 90 I HN 0.263 nan 8.210 nan 0.000 0.454 91 Y N 4.391 124.822 120.300 0.219 0.000 2.316 91 Y HA 0.658 5.208 4.550 -0.000 0.000 0.331 91 Y C 0.961 177.067 175.900 0.343 0.000 1.083 91 Y CA -0.292 57.997 58.100 0.315 0.000 1.206 91 Y CB 1.665 40.354 38.460 0.382 0.000 1.195 91 Y HN 0.604 nan 8.280 nan 0.000 0.497 92 G N 1.008 110.020 108.800 0.352 0.000 2.684 92 G HA2 0.411 4.371 3.960 -0.000 0.000 0.290 92 G HA3 0.411 4.371 3.960 -0.000 0.000 0.290 92 G C -1.829 172.758 174.900 -0.523 0.000 1.425 92 G CA -1.058 44.078 45.100 0.061 0.000 0.822 92 G HN 0.767 nan 8.290 nan 0.000 0.482 93 H N -2.008 116.697 119.070 -0.610 0.000 2.547 93 H HA 0.552 5.108 4.556 -0.000 0.000 0.362 93 H C 1.038 176.178 175.328 -0.314 0.000 1.181 93 H CA 0.250 55.914 56.048 -0.640 0.000 1.376 93 H CB 1.250 30.920 29.762 -0.154 0.000 1.488 93 H HN 0.477 nan 8.280 nan 0.000 0.583 94 T N -0.727 113.536 114.554 -0.485 0.000 3.105 94 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 94 T C 0.646 175.140 174.700 -0.343 0.000 1.047 94 T CA -0.330 61.387 62.100 -0.639 0.000 0.944 94 T CB -0.551 67.779 68.868 -0.897 0.000 1.016 94 T HN 0.452 nan 8.240 nan 0.000 0.544 95 F N 1.858 121.986 119.950 0.295 0.000 2.367 95 F HA 0.231 4.758 4.527 -0.000 0.000 0.298 95 F C 1.292 177.186 175.800 0.157 0.000 1.094 95 F CA -0.058 58.052 58.000 0.184 0.000 1.409 95 F CB -0.091 38.975 39.000 0.111 0.000 1.064 95 F HN 0.213 nan 8.300 nan 0.000 0.528 96 D N 0.729 121.328 120.400 0.332 0.000 2.456 96 D HA 0.054 4.694 4.640 -0.000 0.000 0.219 96 D C 0.931 177.164 176.300 -0.112 0.000 1.126 96 D CA 0.147 54.174 54.000 0.046 0.000 0.890 96 D CB 0.486 41.231 40.800 -0.092 0.000 1.025 96 D HN 0.307 nan 8.370 nan 0.000 0.511 97 E N 2.201 122.383 120.200 -0.030 0.000 2.077 97 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 97 E C 1.196 177.792 176.600 -0.007 0.000 0.989 97 E CA 0.961 57.356 56.400 -0.007 0.000 0.800 97 E CB 0.147 29.843 29.700 -0.007 0.000 0.746 97 E HN 0.605 nan 8.360 nan 0.000 0.452 98 N N 0.206 118.872 118.700 -0.057 0.000 2.142 98 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 98 N C 2.071 177.528 175.510 -0.089 0.000 1.023 98 N CA 0.666 53.691 53.050 -0.043 0.000 0.852 98 N CB -0.157 38.307 38.487 -0.037 0.000 0.998 98 N HN 0.101 nan 8.380 nan 0.000 0.424 99 G N 0.910 109.533 108.800 -0.294 0.000 2.421 99 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 99 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 99 G C 1.262 175.875 174.900 -0.478 0.000 1.171 99 G CA 0.261 45.011 45.100 -0.584 0.000 0.775 99 G HN 0.246 nan 8.290 nan 0.000 0.543 100 F N 0.990 120.599 119.950 -0.569 0.000 2.134 100 F HA -0.095 4.431 4.527 -0.000 0.000 0.299 100 F C 2.410 178.176 175.800 -0.058 0.000 1.097 100 F CA 1.968 59.853 58.000 -0.192 0.000 1.264 100 F CB -0.436 38.471 39.000 -0.156 0.000 1.001 100 F HN 0.315 nan 8.300 nan 0.000 0.479 101 H N -0.670 118.315 119.070 -0.143 0.000 2.387 101 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 101 H C 1.982 177.193 175.328 -0.195 0.000 1.099 101 H CA 1.628 57.573 56.048 -0.172 0.000 1.315 101 H CB -0.111 29.615 29.762 -0.060 0.000 1.380 101 H HN 0.255 nan 8.280 nan 0.000 0.513 102 S N 0.511 116.136 115.700 -0.126 0.000 2.547 102 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 102 S C 2.213 176.729 174.600 -0.140 0.000 0.980 102 S CA 0.198 58.332 58.200 -0.110 0.000 0.941 102 S CB -0.017 63.178 63.200 -0.010 0.000 0.763 102 S HN 0.375 nan 8.310 nan 0.000 0.532 103 L N 0.721 121.811 121.223 -0.222 0.000 2.313 103 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 103 L C 0.563 177.317 176.870 -0.193 0.000 1.119 103 L CA 0.584 55.312 54.840 -0.186 0.000 0.809 103 L CB -0.632 41.274 42.059 -0.255 0.000 0.933 103 L HN 0.132 nan 8.230 nan 0.000 0.449 104 T N -0.574 113.809 114.554 -0.284 0.000 2.771 104 T HA 0.186 4.536 4.350 -0.000 0.000 0.291 104 T C -0.504 174.151 174.700 -0.075 0.000 0.954 104 T CA -0.052 61.925 62.100 -0.204 0.000 1.045 104 T CB 0.501 69.195 68.868 -0.289 0.000 0.917 104 T HN 0.187 nan 8.240 nan 0.000 0.484 105 H N 2.149 121.173 119.070 -0.076 0.000 2.917 105 H HA 0.286 4.842 4.556 -0.000 0.000 0.279 105 H C -0.273 175.063 175.328 0.013 0.000 1.211 105 H CA -0.499 55.553 56.048 0.006 0.000 1.534 105 H CB 0.560 30.377 29.762 0.092 0.000 1.581 105 H HN 0.599 nan 8.280 nan 0.000 0.510 106 E N 4.566 124.867 120.200 0.169 0.000 2.392 106 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 106 E C -1.701 174.820 176.600 -0.131 0.000 1.024 106 E CA -1.762 54.635 56.400 -0.006 0.000 0.903 106 E CB 0.987 30.674 29.700 -0.022 0.000 0.963 106 E HN 0.507 nan 8.360 nan 0.000 0.432 107 P HA 0.063 nan 4.420 nan 0.000 0.254 107 P C -0.027 177.068 177.300 -0.341 0.000 1.494 107 P CA 0.238 63.139 63.100 -0.332 0.000 0.961 107 P CB 0.289 31.819 31.700 -0.283 0.000 1.493 108 H N -0.032 119.010 119.070 -0.048 0.000 2.399 108 H HA 0.098 4.654 4.556 -0.000 0.000 0.300 108 H C 1.007 176.309 175.328 -0.044 0.000 1.048 108 H CA 1.351 57.354 56.048 -0.076 0.000 1.370 108 H CB -0.023 29.631 29.762 -0.180 0.000 1.428 108 H HN 0.255 nan 8.280 nan 0.000 0.534 109 T N -1.497 113.101 114.554 0.072 0.000 2.903 109 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 109 T C -0.739 173.951 174.700 -0.016 0.000 1.093 109 T CA -1.092 61.027 62.100 0.031 0.000 1.002 109 T CB 3.494 72.388 68.868 0.043 0.000 1.127 109 T HN 0.097 nan 8.240 nan 0.000 0.488 110 K N 0.997 121.363 120.400 -0.057 0.000 2.507 110 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 110 K C 0.179 176.676 176.600 -0.172 0.000 0.943 110 K CA -0.754 55.469 56.287 -0.108 0.000 0.794 110 K CB 1.559 34.009 32.500 -0.083 0.000 1.188 110 K HN 1.008 nan 8.250 nan 0.000 0.428 111 G N 4.736 113.369 108.800 -0.279 0.000 2.361 111 G HA2 0.312 4.272 3.960 -0.000 0.000 0.260 111 G HA3 0.312 4.272 3.960 -0.000 0.000 0.260 111 G C -0.260 174.541 174.900 -0.166 0.000 1.261 111 G CA -0.327 44.516 45.100 -0.427 0.000 0.897 111 G HN 0.445 nan 8.290 nan 0.000 0.499 112 I N 4.569 125.111 120.570 -0.048 0.000 2.389 112 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 112 I C -2.213 174.060 176.117 0.260 0.000 0.999 112 I CA -3.055 58.249 61.300 0.006 0.000 1.129 112 I CB 1.860 39.558 38.000 -0.503 0.000 1.288 112 I HN 0.284 nan 8.210 nan 0.000 0.444 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -1.132 176.201 177.300 0.054 0.000 1.227 113 P CA 0.095 63.136 63.100 -0.099 0.000 0.781 113 P CB 0.307 31.810 31.700 -0.327 0.000 0.906 114 Y N 0.344 120.627 120.300 -0.028 0.000 2.419 114 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 114 Y C -0.144 175.575 175.900 -0.301 0.000 1.162 114 Y CA -1.698 56.330 58.100 -0.119 0.000 1.174 114 Y CB 0.665 39.016 38.460 -0.182 0.000 1.228 114 Y HN 0.190 nan 8.280 nan 0.000 0.473 115 N N 4.195 122.899 118.700 0.007 0.000 2.469 115 N HA 0.342 5.082 4.740 -0.000 0.000 0.253 115 N C -2.163 173.287 175.510 -0.100 0.000 0.970 115 N CA -2.910 50.092 53.050 -0.079 0.000 0.940 115 N CB 1.471 39.944 38.487 -0.023 0.000 1.128 115 N HN 0.481 nan 8.380 nan 0.000 0.503 116 P HA -0.050 nan 4.420 nan 0.000 0.228 116 P C 0.103 177.410 177.300 0.012 0.000 1.151 116 P CA 0.948 63.858 63.100 -0.317 0.000 0.770 116 P CB 0.560 31.856 31.700 -0.673 0.000 0.786 117 E N -0.055 120.160 120.200 0.025 0.000 2.479 117 E HA 0.111 4.460 4.350 -0.000 0.000 0.193 117 E C 0.488 177.130 176.600 0.070 0.000 1.049 117 E CA 0.320 56.751 56.400 0.052 0.000 0.870 117 E CB 0.363 30.084 29.700 0.035 0.000 0.944 117 E HN 0.512 nan 8.360 nan 0.000 0.492 118 E N -0.146 120.115 120.200 0.102 0.000 2.378 118 E HA 0.371 4.721 4.350 -0.000 0.000 0.265 118 E C -0.760 175.928 176.600 0.146 0.000 0.932 118 E CA -0.611 55.849 56.400 0.099 0.000 0.795 118 E CB 1.654 31.400 29.700 0.077 0.000 1.296 118 E HN -0.230 nan 8.360 nan 0.000 0.438 119 T N 1.608 116.212 114.554 0.083 0.000 2.771 119 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 119 T C -0.598 174.139 174.700 0.062 0.000 0.954 119 T CA -0.448 61.677 62.100 0.041 0.000 1.045 119 T CB 0.278 69.138 68.868 -0.014 0.000 0.917 119 T HN 0.143 nan 8.240 nan 0.000 0.484 120 L N 3.725 124.987 121.223 0.065 0.000 2.307 120 L HA 0.585 4.924 4.340 -0.000 0.000 0.282 120 L C -0.240 176.612 176.870 -0.030 0.000 1.051 120 L CA -0.464 54.421 54.840 0.076 0.000 0.804 120 L CB 1.559 43.719 42.059 0.168 0.000 1.197 120 L HN 0.494 nan 8.230 nan 0.000 0.431 121 Q N 4.242 124.033 119.800 -0.015 0.000 2.290 121 Q HA 0.618 4.958 4.340 -0.000 0.000 0.259 121 Q C -1.470 174.478 176.000 -0.086 0.000 0.941 121 Q CA 0.027 55.798 55.803 -0.053 0.000 0.912 121 Q CB 1.173 29.896 28.738 -0.025 0.000 1.244 121 Q HN 0.659 nan 8.270 nan 0.000 0.441 122 I N 4.744 125.226 120.570 -0.145 0.000 2.495 122 I HA 0.480 4.650 4.170 -0.000 0.000 0.277 122 I C 0.845 176.766 176.117 -0.326 0.000 1.045 122 I CA -0.462 60.733 61.300 -0.174 0.000 1.135 122 I CB 0.924 38.768 38.000 -0.260 0.000 1.241 122 I HN 0.911 nan 8.210 nan 0.000 0.469 123 G N 8.022 116.632 108.800 -0.317 0.000 2.622 123 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.307 123 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.307 123 G C -1.513 173.132 174.900 -0.424 0.000 1.226 123 G CA 0.383 45.153 45.100 -0.550 0.000 0.997 123 G HN 0.495 nan 8.290 nan 0.000 0.551 124 P HA 0.242 nan 4.420 nan 0.000 0.249 124 P C 0.110 177.098 177.300 -0.520 0.000 1.229 124 P CA 0.438 63.288 63.100 -0.417 0.000 0.788 124 P CB 0.017 31.523 31.700 -0.323 0.000 1.072 125 F N 0.424 120.180 119.950 -0.324 0.000 2.404 125 F HA 0.317 4.844 4.527 -0.000 0.000 0.339 125 F C 1.107 176.754 175.800 -0.256 0.000 1.105 125 F CA -0.297 57.535 58.000 -0.279 0.000 1.087 125 F CB 1.108 39.938 39.000 -0.283 0.000 1.143 125 F HN -0.288 nan 8.300 nan 0.000 0.491 126 S N 3.826 119.498 115.700 -0.046 0.000 2.549 126 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 126 S C -0.605 173.891 174.600 -0.174 0.000 1.115 126 S CA -0.655 57.480 58.200 -0.108 0.000 1.059 126 S CB 1.259 64.393 63.200 -0.110 0.000 1.046 126 S HN 0.383 nan 8.310 nan 0.000 0.506 127 I N 2.270 122.689 120.570 -0.252 0.000 2.534 127 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 127 I C -0.175 175.593 176.117 -0.581 0.000 1.077 127 I CA -0.493 60.528 61.300 -0.465 0.000 1.051 127 I CB 2.187 39.827 38.000 -0.601 0.000 1.234 127 I HN 0.667 nan 8.210 nan 0.000 0.425 128 S N 4.668 120.035 115.700 -0.555 0.000 2.664 128 S HA 0.819 5.289 4.470 -0.000 0.000 0.304 128 S C -0.924 173.384 174.600 -0.486 0.000 1.099 128 S CA -0.627 57.330 58.200 -0.405 0.000 1.003 128 S CB 1.863 65.010 63.200 -0.088 0.000 1.092 128 S HN 0.338 nan 8.310 nan 0.000 0.525 129 F N -0.011 120.013 119.950 0.123 0.000 2.577 129 F HA 0.730 5.257 4.527 -0.000 0.000 0.318 129 F C -0.635 175.046 175.800 -0.198 0.000 1.065 129 F CA -1.038 56.974 58.000 0.019 0.000 0.929 129 F CB 1.992 40.901 39.000 -0.151 0.000 1.237 129 F HN 0.557 nan 8.300 nan 0.000 0.468 130 L N 2.843 123.885 121.223 -0.302 0.000 2.406 130 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 130 L C -0.601 176.116 176.870 -0.255 0.000 0.980 130 L CA -0.704 53.752 54.840 -0.639 0.000 0.831 130 L CB 1.574 42.628 42.059 -1.675 0.000 1.253 130 L HN 0.565 nan 8.230 nan 0.000 0.406 131 K N 2.979 123.296 120.400 -0.139 0.000 2.416 131 K HA 0.309 4.629 4.320 -0.000 0.000 0.283 131 K C -0.062 176.272 176.600 -0.444 0.000 1.037 131 K CA 0.188 56.281 56.287 -0.324 0.000 0.995 131 K CB 0.397 32.750 32.500 -0.244 0.000 0.938 131 K HN 0.838 nan 8.250 nan 0.000 0.475 132 T N -0.578 113.686 114.554 -0.483 0.000 2.884 132 T HA 0.364 4.714 4.350 -0.000 0.000 0.277 132 T C -0.142 174.388 174.700 -0.284 0.000 0.976 132 T CA -0.985 60.906 62.100 -0.349 0.000 0.956 132 T CB 1.338 70.040 68.868 -0.277 0.000 1.113 132 T HN 0.180 nan 8.240 nan 0.000 0.554 133 V N 2.259 122.072 119.914 -0.169 0.000 2.328 133 V HA 0.602 4.722 4.120 -0.000 0.000 0.278 133 V C -0.633 175.433 176.094 -0.048 0.000 1.021 133 V CA -0.335 61.890 62.300 -0.125 0.000 0.838 133 V CB 0.091 31.857 31.823 -0.095 0.000 0.999 133 V HN 1.109 nan 8.190 nan 0.000 0.447 134 H N 5.246 124.183 119.070 -0.222 0.000 3.037 134 H HA 0.412 4.968 4.556 -0.000 0.000 0.336 134 H C -2.389 172.841 175.328 -0.164 0.000 1.323 134 H CA -0.941 54.974 56.048 -0.223 0.000 1.159 134 H CB 2.483 32.052 29.762 -0.321 0.000 1.882 134 H HN 0.261 nan 8.280 nan 0.000 0.535 135 P HA -0.043 nan 4.420 nan 0.000 0.223 135 P C -0.387 176.828 177.300 -0.143 0.000 1.144 135 P CA 1.352 64.321 63.100 -0.220 0.000 0.783 135 P CB 0.189 31.787 31.700 -0.170 0.000 0.771 136 V N -6.364 113.437 119.914 -0.188 0.000 3.074 136 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 136 V C -0.144 175.865 176.094 -0.142 0.000 1.117 136 V CA -0.965 61.257 62.300 -0.131 0.000 1.014 136 V CB 1.219 32.950 31.823 -0.153 0.000 1.057 136 V HN -0.324 nan 8.190 nan 0.000 0.438 137 T N 1.977 116.452 114.554 -0.132 0.000 2.908 137 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 137 T C -0.257 174.247 174.700 -0.326 0.000 1.019 137 T CA 0.602 62.505 62.100 -0.328 0.000 1.152 137 T CB 0.000 68.648 68.868 -0.366 0.000 0.966 137 T HN 1.184 nan 8.240 nan 0.000 0.540 138 C N 4.639 123.535 119.300 -0.673 0.000 3.082 138 C HA 0.744 5.204 4.460 -0.000 0.000 0.324 138 C C -2.008 172.472 174.990 -0.851 0.000 1.210 138 C CA -1.109 57.585 59.018 -0.539 0.000 1.366 138 C CB 0.425 27.784 27.740 -0.634 0.000 1.756 138 C HN 0.828 nan 8.230 nan 0.000 0.485 139 F N 3.573 123.524 119.950 0.001 0.000 2.539 139 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 139 F C 0.742 176.569 175.800 0.046 0.000 1.135 139 F CA -0.061 57.962 58.000 0.037 0.000 0.915 139 F CB 1.560 40.687 39.000 0.212 0.000 1.176 139 F HN 0.910 nan 8.300 nan 0.000 0.440 143 I N 4.155 124.561 120.570 -0.275 0.000 2.339 143 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 143 I C 0.152 176.198 176.117 -0.119 0.000 0.994 143 I CA -0.645 60.501 61.300 -0.257 0.000 1.191 143 I CB 2.113 39.855 38.000 -0.430 0.000 1.343 143 I HN 0.616 nan 8.210 nan 0.000 0.458 144 T N 2.783 117.290 114.554 -0.079 0.000 2.887 144 T HA 0.912 5.261 4.350 -0.000 0.000 0.288 144 T C -0.670 173.989 174.700 -0.069 0.000 1.021 144 T CA -0.887 61.178 62.100 -0.058 0.000 1.000 144 T CB 2.260 71.066 68.868 -0.104 0.000 1.034 144 T HN 0.733 nan 8.240 nan 0.000 0.467 145 A N 1.171 123.895 122.820 -0.159 0.000 2.513 145 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 145 A C 0.685 178.046 177.584 -0.371 0.000 1.052 145 A CA 0.021 51.784 52.037 -0.457 0.000 0.714 145 A CB 0.856 19.280 19.000 -0.959 0.000 1.279 145 A HN 2.303 nan 8.150 nan 0.000 0.397 146 G N 2.725 111.353 108.800 -0.286 0.000 2.611 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.301 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.301 146 G C 0.460 175.320 174.900 -0.067 0.000 1.233 146 G CA 1.401 46.438 45.100 -0.106 0.000 0.993 146 G HN 2.240 nan 8.290 nan 0.000 0.553 147 N N 1.250 119.936 118.700 -0.022 0.000 2.230 147 N HA 0.254 4.994 4.740 -0.000 0.000 0.202 147 N C -0.320 175.203 175.510 0.021 0.000 1.119 147 N CA 0.721 53.767 53.050 -0.006 0.000 0.851 147 N CB 0.438 38.927 38.487 0.003 0.000 0.990 147 N HN 0.493 nan 8.380 nan 0.000 0.497 148 D N 0.719 121.144 120.400 0.041 0.000 2.175 148 D HA 0.356 4.996 4.640 -0.000 0.000 0.248 148 D C -0.185 176.161 176.300 0.078 0.000 1.047 148 D CA -0.165 53.911 54.000 0.127 0.000 0.883 148 D CB 1.965 42.923 40.800 0.265 0.000 1.180 148 D HN 0.109 nan 8.370 nan 0.000 0.438 149 I N 1.326 121.937 120.570 0.068 0.000 2.447 149 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 149 I C -0.641 175.436 176.117 -0.067 0.000 1.023 149 I CA -0.844 60.440 61.300 -0.027 0.000 1.083 149 I CB 2.135 40.089 38.000 -0.076 0.000 1.245 149 I HN -0.103 nan 8.210 nan 0.000 0.434 150 V N 6.934 126.796 119.914 -0.087 0.000 2.487 150 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 150 V C -0.227 175.820 176.094 -0.078 0.000 1.028 150 V CA -0.725 61.500 62.300 -0.125 0.000 0.860 150 V CB 2.273 34.070 31.823 -0.045 0.000 0.991 150 V HN 0.382 nan 8.190 nan 0.000 0.427 151 V N 4.958 124.866 119.914 -0.010 0.000 2.459 151 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 151 V C -1.030 175.254 176.094 0.316 0.000 1.029 151 V CA -0.748 61.606 62.300 0.090 0.000 0.874 151 V CB 1.692 33.522 31.823 0.011 0.000 0.985 151 V HN 0.762 nan 8.190 nan 0.000 0.438 152 Y N 3.923 124.307 120.300 0.140 0.000 2.328 152 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 152 Y C 1.383 177.426 175.900 0.239 0.000 0.966 152 Y CA -0.840 57.317 58.100 0.095 0.000 1.136 152 Y CB 2.057 40.524 38.460 0.013 0.000 1.170 152 Y HN 0.717 nan 8.280 nan 0.000 0.470 153 S N 5.155 120.814 115.700 -0.069 0.000 2.447 153 S HA 0.195 4.665 4.470 -0.000 0.000 0.233 153 S C 1.392 175.800 174.600 -0.319 0.000 1.006 153 S CA 0.353 58.550 58.200 -0.004 0.000 0.957 153 S CB -0.713 62.339 63.200 -0.247 0.000 0.773 153 S HN 1.502 nan 8.310 nan 0.000 0.507 154 A N 1.543 123.704 122.820 -1.098 0.000 5.695 154 A HA -0.210 4.110 4.320 -0.000 0.000 0.297 154 A C -0.396 176.900 177.584 -0.479 0.000 1.947 154 A CA 1.341 52.875 52.037 -0.839 0.000 0.717 154 A CB -1.873 16.855 19.000 -0.453 0.000 1.252 154 A HN 0.580 nan 8.150 nan 0.000 0.378 155 D N 0.081 120.133 120.400 -0.580 0.000 2.256 155 D HA 0.734 5.374 4.640 -0.000 0.000 0.246 155 D C -0.406 175.543 176.300 -0.585 0.000 1.042 155 D CA 0.777 54.380 54.000 -0.662 0.000 0.841 155 D CB 1.617 41.708 40.800 -1.182 0.000 1.223 155 D HN 0.890 nan 8.370 nan 0.000 0.470 156 S N 0.072 115.621 115.700 -0.252 0.000 2.565 156 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 156 S C -0.938 173.667 174.600 0.009 0.000 1.144 156 S CA -0.739 57.415 58.200 -0.076 0.000 0.849 156 S CB 0.798 64.067 63.200 0.115 0.000 1.103 156 S HN 0.356 nan 8.310 nan 0.000 0.455 157 S N 2.128 117.848 115.700 0.032 0.000 2.614 157 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 157 S C -0.366 174.298 174.600 0.106 0.000 1.303 157 S CA -0.476 57.764 58.200 0.067 0.000 1.000 157 S CB 0.151 63.380 63.200 0.048 0.000 0.935 157 S HN 0.798 nan 8.310 nan 0.000 0.551 158 Y N 2.303 122.620 120.300 0.030 0.000 2.632 158 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 158 Y C -0.040 175.918 175.900 0.095 0.000 1.174 158 Y CA -0.592 57.539 58.100 0.053 0.000 1.469 158 Y CB -0.133 38.339 38.460 0.020 0.000 1.242 158 Y HN 0.634 nan 8.280 nan 0.000 0.540 159 I N 6.233 126.430 120.570 -0.621 0.000 2.647 159 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 159 I C -2.353 173.321 176.117 -0.738 0.000 1.078 159 I CA -2.684 58.264 61.300 -0.586 0.000 1.048 159 I CB 2.615 40.460 38.000 -0.258 0.000 1.239 159 I HN 0.304 nan 8.210 nan 0.000 0.421 160 P HA -0.067 nan 4.420 nan 0.000 0.226 160 P C 0.852 178.080 177.300 -0.121 0.000 1.153 160 P CA 1.102 64.061 63.100 -0.236 0.000 0.777 160 P CB 0.308 31.971 31.700 -0.060 0.000 0.794 161 E N -0.825 119.267 120.200 -0.180 0.000 2.331 161 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 161 E C 1.474 177.970 176.600 -0.173 0.000 1.008 161 E CA 0.800 57.089 56.400 -0.185 0.000 0.843 161 E CB -1.051 28.485 29.700 -0.274 0.000 0.761 161 E HN 0.245 nan 8.360 nan 0.000 0.507 162 F N -0.056 119.805 119.950 -0.148 0.000 2.269 162 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 162 F C 1.749 177.520 175.800 -0.048 0.000 1.082 162 F CA 0.816 58.774 58.000 -0.069 0.000 1.360 162 F CB -0.134 38.827 39.000 -0.066 0.000 1.041 162 F HN 0.048 nan 8.300 nan 0.000 0.512 163 I N 0.079 120.721 120.570 0.120 0.000 2.133 163 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 163 I C -0.470 175.658 176.117 0.018 0.000 1.074 163 I CA 1.207 62.540 61.300 0.054 0.000 1.342 163 I CB -1.622 36.417 38.000 0.066 0.000 1.053 163 I HN -0.028 nan 8.210 nan 0.000 0.404 164 P HA -0.194 nan 4.420 nan 0.000 0.218 164 P C 1.672 178.989 177.300 0.028 0.000 1.149 164 P CA 1.396 64.504 63.100 0.014 0.000 0.817 164 P CB -0.121 31.587 31.700 0.014 0.000 0.785 165 F N 0.342 120.223 119.950 -0.115 0.000 2.234 165 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 165 F C 1.510 177.228 175.800 -0.136 0.000 1.087 165 F CA 1.496 59.416 58.000 -0.134 0.000 1.340 165 F CB -0.718 38.169 39.000 -0.188 0.000 1.031 165 F HN -0.150 nan 8.300 nan 0.000 0.500 166 T N -0.270 114.206 114.554 -0.131 0.000 3.086 166 T HA 0.019 4.368 4.350 -0.000 0.000 0.250 166 T C 0.598 175.137 174.700 -0.268 0.000 1.074 166 T CA -0.360 61.546 62.100 -0.323 0.000 0.988 166 T CB -0.234 68.312 68.868 -0.536 0.000 0.988 166 T HN 0.039 nan 8.240 nan 0.000 0.530 167 K N 2.534 122.831 120.400 -0.173 0.000 2.504 167 K HA -0.124 4.196 4.320 -0.000 0.000 0.278 167 K C -0.212 176.321 176.600 -0.112 0.000 1.025 167 K CA 0.611 56.828 56.287 -0.116 0.000 1.093 167 K CB 0.039 32.493 32.500 -0.077 0.000 0.873 167 K HN 0.056 nan 8.250 nan 0.000 0.483 168 D N 0.661 121.017 120.400 -0.073 0.000 3.059 168 D HA -0.212 4.428 4.640 -0.000 0.000 0.220 168 D C -0.399 175.874 176.300 -0.044 0.000 1.169 168 D CA 1.345 55.322 54.000 -0.038 0.000 0.902 168 D CB -1.412 39.370 40.800 -0.029 0.000 1.116 168 D HN 0.710 nan 8.370 nan 0.000 0.417 169 A N 0.538 123.305 122.820 -0.088 0.000 2.540 169 A HA 0.059 4.379 4.320 -0.000 0.000 0.239 169 A C 1.373 178.953 177.584 -0.007 0.000 1.061 169 A CA 0.465 52.452 52.037 -0.084 0.000 0.758 169 A CB 0.439 19.354 19.000 -0.141 0.000 0.991 169 A HN 0.068 nan 8.150 nan 0.000 0.502 170 D N 0.073 120.486 120.400 0.022 0.000 2.144 170 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 170 D C 0.117 176.446 176.300 0.048 0.000 0.978 170 D CA 1.428 55.503 54.000 0.125 0.000 0.833 170 D CB 0.075 41.051 40.800 0.294 0.000 0.961 170 D HN 0.364 nan 8.370 nan 0.000 0.470 171 L N -0.087 121.024 121.223 -0.187 0.000 2.464 171 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 171 L C -1.857 174.952 176.870 -0.103 0.000 0.965 171 L CA -0.819 53.834 54.840 -0.311 0.000 0.833 171 L CB 2.261 43.710 42.059 -1.017 0.000 1.296 171 L HN -0.294 nan 8.230 nan 0.000 0.405 172 F N 6.538 126.368 119.950 -0.200 0.000 2.347 172 F HA 0.568 5.095 4.527 0.000 0.000 0.366 172 F C -0.574 175.133 175.800 -0.154 0.000 1.107 172 F CA -1.456 56.446 58.000 -0.162 0.000 1.058 172 F CB 0.731 39.630 39.000 -0.169 0.000 1.236 172 F HN 0.323 nan 8.300 nan 0.000 0.456 173 I N 6.730 127.207 120.570 -0.156 0.000 2.281 173 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 173 I C -0.341 175.504 176.117 -0.454 0.000 1.085 173 I CA -0.204 60.929 61.300 -0.279 0.000 1.257 173 I CB 0.404 38.280 38.000 -0.206 0.000 1.430 173 I HN 0.511 nan 8.210 nan 0.000 0.489 174 C N 6.518 125.407 119.300 -0.684 0.000 2.408 174 C HA 0.389 4.849 4.460 -0.000 0.000 0.321 174 C C 0.203 174.946 174.990 -0.412 0.000 1.245 174 C CA -0.619 57.907 59.018 -0.820 0.000 1.523 174 C CB 0.965 27.833 27.740 -1.454 0.000 2.178 174 C HN 0.894 nan 8.230 nan 0.000 0.488 175 E N 2.576 122.598 120.200 -0.296 0.000 2.414 175 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 175 E C -0.454 176.037 176.600 -0.181 0.000 1.000 175 E CA -0.088 56.220 56.400 -0.154 0.000 0.914 175 E CB 0.431 30.018 29.700 -0.188 0.000 0.948 175 E HN 0.593 nan 8.360 nan 0.000 0.444 176 C N 5.583 124.805 119.300 -0.130 0.000 3.498 176 C HA 0.357 4.817 4.460 -0.000 0.000 0.218 176 C C -0.445 174.448 174.990 -0.162 0.000 1.284 176 C CA -0.761 58.162 59.018 -0.158 0.000 1.343 176 C CB -1.297 26.330 27.740 -0.188 0.000 1.825 176 C HN 0.830 nan 8.230 nan 0.000 0.518 180 A N 0.143 123.069 122.820 0.178 0.000 1.978 180 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 180 A C 1.459 179.106 177.584 0.105 0.000 1.170 180 A CA 2.463 54.566 52.037 0.110 0.000 0.636 180 A CB -1.230 17.848 19.000 0.129 0.000 0.810 180 A HN 0.961 nan 8.150 nan 0.000 0.448 181 H N -1.550 117.581 119.070 0.101 0.000 2.547 181 H HA 0.321 4.876 4.556 -0.000 0.000 0.266 181 H C 0.470 175.844 175.328 0.076 0.000 0.988 181 H CA 0.427 56.517 56.048 0.070 0.000 1.147 181 H CB -0.230 29.562 29.762 0.050 0.000 1.365 181 H HN 0.522 nan 8.280 nan 0.000 0.589 182 Q N 1.288 120.937 119.800 -0.251 0.000 2.282 182 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 182 Q C -0.627 175.351 176.000 -0.036 0.000 0.964 182 Q CA -1.090 54.618 55.803 -0.160 0.000 0.880 182 Q CB 2.068 30.687 28.738 -0.198 0.000 1.286 182 Q HN 0.311 nan 8.270 nan 0.000 0.445 183 E N 1.224 121.427 120.200 0.004 0.000 2.480 183 E HA 0.041 4.391 4.350 -0.000 0.000 0.258 183 E C -0.580 176.044 176.600 0.041 0.000 0.984 183 E CA 0.507 56.923 56.400 0.027 0.000 0.930 183 E CB 0.828 30.549 29.700 0.036 0.000 0.936 183 E HN 0.692 nan 8.360 nan 0.000 0.466 184 A N 4.701 127.551 122.820 0.050 0.000 2.026 184 A HA 0.364 4.684 4.320 -0.000 0.000 0.198 184 A C 1.964 179.601 177.584 0.088 0.000 1.390 184 A CA 0.696 52.783 52.037 0.084 0.000 0.915 184 A CB -0.490 18.558 19.000 0.080 0.000 0.974 184 A HN 0.705 nan 8.150 nan 0.000 0.477 185 A N 0.924 123.784 122.820 0.067 0.000 1.908 185 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 185 A C 1.996 179.598 177.584 0.030 0.000 1.181 185 A CA 1.976 54.047 52.037 0.057 0.000 0.627 185 A CB -0.515 18.522 19.000 0.062 0.000 0.818 185 A HN 0.470 nan 8.150 nan 0.000 0.445 186 K N -0.603 119.815 120.400 0.030 0.000 2.280 186 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 186 K C 1.730 178.332 176.600 0.002 0.000 1.047 186 K CA 0.916 57.212 56.287 0.015 0.000 0.942 186 K CB -0.209 32.304 32.500 0.022 0.000 0.739 186 K HN 0.467 nan 8.250 nan 0.000 0.457 187 A N 0.245 123.077 122.820 0.019 0.000 2.275 187 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 187 A C 1.158 178.644 177.584 -0.164 0.000 1.201 187 A CA 0.568 52.604 52.037 -0.002 0.000 0.843 187 A CB -0.080 19.000 19.000 0.134 0.000 0.873 187 A HN 0.341 nan 8.150 nan 0.000 0.492 188 G N -0.506 108.221 108.800 -0.121 0.000 2.198 188 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 188 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 188 G C -0.013 174.763 174.900 -0.207 0.000 1.042 188 G CA 0.562 45.582 45.100 -0.134 0.000 0.791 188 G HN 0.673 nan 8.290 nan 0.000 0.502 192 S N -0.370 115.287 115.700 -0.071 0.000 2.399 192 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 192 S C 1.515 176.089 174.600 -0.043 0.000 1.022 192 S CA 2.078 60.240 58.200 -0.063 0.000 0.983 192 S CB -0.805 62.374 63.200 -0.034 0.000 0.803 192 S HN 0.629 nan 8.310 nan 0.000 0.480 193 T N 2.390 116.924 114.554 -0.033 0.000 2.777 193 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 193 T C 1.744 176.392 174.700 -0.087 0.000 1.040 193 T CA 1.659 63.735 62.100 -0.040 0.000 1.141 193 T CB -0.360 68.488 68.868 -0.033 0.000 0.868 193 T HN 0.607 nan 8.240 nan 0.000 0.444 194 E N 0.418 120.549 120.200 -0.114 0.000 2.072 194 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 194 E C 2.390 178.929 176.600 -0.102 0.000 0.985 194 E CA 0.809 57.096 56.400 -0.188 0.000 0.801 194 E CB -0.217 29.402 29.700 -0.135 0.000 0.750 194 E HN 0.209 nan 8.360 nan 0.000 0.452 195 V N 1.432 121.301 119.914 -0.076 0.000 2.287 195 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 195 V C 2.323 178.381 176.094 -0.060 0.000 1.053 195 V CA 1.928 64.182 62.300 -0.078 0.000 1.027 195 V CB -0.754 30.974 31.823 -0.158 0.000 0.646 195 V HN 0.338 nan 8.190 nan 0.000 0.447 196 A N 0.635 123.418 122.820 -0.061 0.000 1.933 196 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 196 A C 2.565 180.138 177.584 -0.018 0.000 1.175 196 A CA 2.201 54.220 52.037 -0.030 0.000 0.628 196 A CB -0.728 18.303 19.000 0.052 0.000 0.814 196 A HN 0.695 nan 8.150 nan 0.000 0.444 197 S N 0.247 115.927 115.700 -0.033 0.000 2.368 197 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 197 S C 1.894 176.499 174.600 0.008 0.000 1.030 197 S CA 1.450 59.633 58.200 -0.028 0.000 0.999 197 S CB -0.778 62.347 63.200 -0.125 0.000 0.844 197 S HN 0.485 nan 8.310 nan 0.000 0.459 198 I N 2.488 123.079 120.570 0.036 0.000 2.179 198 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 198 I C 3.160 179.229 176.117 -0.079 0.000 1.088 198 I CA 1.194 62.525 61.300 0.052 0.000 1.357 198 I CB -0.798 37.268 38.000 0.110 0.000 1.051 198 I HN 0.445 nan 8.210 nan 0.000 0.409 199 A N 0.846 123.571 122.820 -0.158 0.000 1.908 199 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 199 A C 2.414 179.826 177.584 -0.286 0.000 1.181 199 A CA 2.138 53.896 52.037 -0.464 0.000 0.627 199 A CB -0.595 17.708 19.000 -1.162 0.000 0.818 199 A HN 0.403 nan 8.150 nan 0.000 0.445 200 K N -0.588 119.802 120.400 -0.017 0.000 2.002 200 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 200 K C 1.342 178.013 176.600 0.118 0.000 1.048 200 K CA 1.806 58.237 56.287 0.240 0.000 0.930 200 K CB -0.295 32.340 32.500 0.224 0.000 0.714 200 K HN 0.346 nan 8.250 nan 0.000 0.438 201 D N 0.232 120.667 120.400 0.059 0.000 2.178 201 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 201 D C 1.534 177.848 176.300 0.024 0.000 0.974 201 D CA 1.243 55.272 54.000 0.048 0.000 0.841 201 D CB -0.041 40.794 40.800 0.057 0.000 0.953 201 D HN 0.390 nan 8.370 nan 0.000 0.478 202 A N 0.415 123.225 122.820 -0.016 0.000 2.208 202 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 202 A C 0.828 178.396 177.584 -0.026 0.000 1.161 202 A CA 0.362 52.365 52.037 -0.057 0.000 0.782 202 A CB -0.367 18.534 19.000 -0.165 0.000 0.816 202 A HN 0.180 nan 8.150 nan 0.000 0.477 203 N N -0.863 117.860 118.700 0.039 0.000 2.725 203 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 203 N C -0.024 175.545 175.510 0.099 0.000 1.031 203 N CA 0.808 53.918 53.050 0.100 0.000 0.720 203 N CB -2.169 36.358 38.487 0.065 0.000 0.930 203 N HN 0.948 nan 8.380 nan 0.000 0.543 204 V N -1.662 118.303 119.914 0.084 0.000 2.881 204 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 204 V C 1.633 177.887 176.094 0.267 0.000 1.070 204 V CA 0.316 62.664 62.300 0.080 0.000 1.074 204 V CB 1.552 33.352 31.823 -0.039 0.000 1.012 204 V HN 0.379 nan 8.190 nan 0.000 0.482 205 K N 1.726 122.256 120.400 0.216 0.000 2.021 205 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 205 K C 0.521 177.334 176.600 0.355 0.000 1.047 205 K CA 1.192 57.632 56.287 0.255 0.000 0.943 205 K CB 0.166 32.783 32.500 0.195 0.000 0.725 205 K HN 0.924 nan 8.250 nan 0.000 0.439 206 E N 0.600 120.986 120.200 0.310 0.000 2.272 206 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 206 E C -1.790 174.949 176.600 0.231 0.000 0.877 206 E CA -0.707 55.905 56.400 0.352 0.000 0.755 206 E CB 2.300 32.208 29.700 0.346 0.000 1.192 206 E HN -0.011 nan 8.360 nan 0.000 0.422 207 L N 3.784 125.149 121.223 0.236 0.000 2.313 207 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 207 L C -1.735 175.117 176.870 -0.030 0.000 1.013 207 L CA -0.815 54.045 54.840 0.033 0.000 0.816 207 L CB 1.220 43.243 42.059 -0.061 0.000 1.236 207 L HN 0.477 nan 8.230 nan 0.000 0.419 208 L N 6.217 127.355 121.223 -0.140 0.000 2.294 208 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 208 L C -1.249 175.472 176.870 -0.247 0.000 1.015 208 L CA -0.212 54.517 54.840 -0.185 0.000 0.831 208 L CB 1.169 43.135 42.059 -0.154 0.000 1.217 208 L HN 0.577 nan 8.230 nan 0.000 0.420 209 L N 5.264 126.349 121.223 -0.230 0.000 2.281 209 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 209 L C 0.516 177.276 176.870 -0.182 0.000 1.074 209 L CA 0.049 54.757 54.840 -0.219 0.000 0.817 209 L CB 1.134 43.077 42.059 -0.193 0.000 1.168 209 L HN 0.704 nan 8.230 nan 0.000 0.434 210 T N 0.307 114.792 114.554 -0.116 0.000 2.669 210 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 210 T C -0.149 174.618 174.700 0.111 0.000 1.019 210 T CA -0.326 61.784 62.100 0.017 0.000 1.039 210 T CB 0.770 69.722 68.868 0.141 0.000 1.374 210 T HN 0.761 nan 8.240 nan 0.000 0.523 211 H N 0.824 119.942 119.070 0.080 0.000 2.748 211 H HA -0.115 4.441 4.556 -0.000 0.000 0.322 211 H C -0.699 174.601 175.328 -0.047 0.000 1.208 211 H CA 0.501 56.583 56.048 0.056 0.000 1.151 211 H CB -1.298 28.520 29.762 0.094 0.000 1.505 211 H HN 0.331 nan 8.280 nan 0.000 0.429 212 L N 1.998 123.177 121.223 -0.073 0.000 2.436 212 L HA 0.304 4.644 4.340 -0.000 0.000 0.265 212 L C -1.430 175.388 176.870 -0.086 0.000 1.168 212 L CA -1.594 53.182 54.840 -0.107 0.000 0.815 212 L CB 0.547 42.482 42.059 -0.207 0.000 1.109 212 L HN 0.217 nan 8.230 nan 0.000 0.462 213 P HA 0.127 nan 4.420 nan 0.000 0.276 213 P C -0.734 176.529 177.300 -0.062 0.000 1.261 213 P CA -0.264 62.821 63.100 -0.025 0.000 0.800 213 P CB 0.703 32.424 31.700 0.036 0.000 1.066 214 H N -2.304 116.845 119.070 0.132 0.000 2.592 214 H HA 0.211 4.767 4.556 -0.000 0.000 0.279 214 H C 0.553 175.953 175.328 0.122 0.000 1.089 214 H CA 0.075 56.155 56.048 0.053 0.000 1.150 214 H CB -0.055 29.672 29.762 -0.059 0.000 1.575 214 H HN 0.413 nan 8.280 nan 0.000 0.547 215 T N -2.546 112.169 114.554 0.268 0.000 2.930 215 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 215 T C 0.815 175.668 174.700 0.254 0.000 1.052 215 T CA -0.349 61.886 62.100 0.225 0.000 1.017 215 T CB 2.299 71.289 68.868 0.203 0.000 1.137 215 T HN 0.400 nan 8.240 nan 0.000 0.511 216 G N 1.509 110.377 108.800 0.113 0.000 2.698 216 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 216 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 216 G C -0.535 174.437 174.900 0.120 0.000 1.352 216 G CA -0.150 44.945 45.100 -0.009 0.000 0.879 216 G HN 1.168 nan 8.290 nan 0.000 0.567 217 N N 1.010 119.766 118.700 0.093 0.000 2.558 217 N HA 0.575 5.315 4.740 -0.000 0.000 0.242 217 N C -1.182 174.509 175.510 0.301 0.000 0.979 217 N CA -2.282 50.866 53.050 0.164 0.000 0.931 217 N CB 1.750 40.285 38.487 0.080 0.000 1.122 217 N HN 0.078 nan 8.380 nan 0.000 0.508 218 P HA -0.067 nan 4.420 nan 0.000 0.223 218 P C 0.802 178.173 177.300 0.117 0.000 1.144 218 P CA 0.819 64.040 63.100 0.202 0.000 0.783 218 P CB 0.268 32.021 31.700 0.090 0.000 0.771 219 A N 0.036 122.916 122.820 0.101 0.000 2.024 219 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 219 A C 1.894 179.524 177.584 0.076 0.000 1.164 219 A CA 1.816 53.884 52.037 0.053 0.000 0.643 219 A CB -1.216 17.806 19.000 0.036 0.000 0.806 219 A HN 0.104 nan 8.150 nan 0.000 0.451 220 D N 0.114 120.602 120.400 0.148 0.000 2.218 220 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 220 D C 1.821 178.223 176.300 0.171 0.000 0.976 220 D CA 0.829 54.928 54.000 0.166 0.000 0.853 220 D CB -0.280 40.641 40.800 0.202 0.000 0.939 220 D HN 0.519 nan 8.370 nan 0.000 0.481 221 L N 0.142 121.452 121.223 0.144 0.000 2.083 221 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 221 L C 2.505 179.377 176.870 0.003 0.000 1.083 221 L CA 0.587 55.441 54.840 0.024 0.000 0.752 221 L CB -0.455 41.537 42.059 -0.113 0.000 0.899 221 L HN -0.048 nan 8.230 nan 0.000 0.433 222 V N -0.479 119.432 119.914 -0.005 0.000 2.261 222 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 222 V C 2.579 178.677 176.094 0.006 0.000 1.047 222 V CA 2.447 64.737 62.300 -0.018 0.000 1.015 222 V CB -0.897 30.902 31.823 -0.040 0.000 0.642 222 V HN 0.472 nan 8.190 nan 0.000 0.446 223 T N -0.224 114.342 114.554 0.020 0.000 2.684 223 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 223 T C 1.792 176.514 174.700 0.036 0.000 1.036 223 T CA 1.930 64.045 62.100 0.024 0.000 1.148 223 T CB -0.302 68.585 68.868 0.031 0.000 0.863 223 T HN 0.614 nan 8.240 nan 0.000 0.436 224 E N 1.103 121.335 120.200 0.054 0.000 2.051 224 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 224 E C 2.581 179.208 176.600 0.045 0.000 0.991 224 E CA 1.035 57.470 56.400 0.058 0.000 0.799 224 E CB -0.255 29.497 29.700 0.087 0.000 0.748 224 E HN 0.489 nan 8.360 nan 0.000 0.449 225 A N 1.545 124.389 122.820 0.040 0.000 1.930 225 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 225 A C 1.898 179.540 177.584 0.097 0.000 1.175 225 A CA 1.246 53.318 52.037 0.058 0.000 0.627 225 A CB -0.267 18.760 19.000 0.045 0.000 0.815 225 A HN 0.035 nan 8.150 nan 0.000 0.443 226 K N -0.379 120.059 120.400 0.062 0.000 2.280 226 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 226 K C 1.729 178.346 176.600 0.027 0.000 1.047 226 K CA 1.005 57.314 56.287 0.037 0.000 0.942 226 K CB -0.044 32.456 32.500 0.000 0.000 0.739 226 K HN 0.435 nan 8.250 nan 0.000 0.457 227 Q N -0.075 119.747 119.800 0.035 0.000 2.369 227 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 227 Q C 1.656 177.678 176.000 0.037 0.000 0.963 227 Q CA 1.066 56.886 55.803 0.028 0.000 0.894 227 Q CB 0.153 28.907 28.738 0.027 0.000 0.965 227 Q HN 0.420 nan 8.270 nan 0.000 0.475 228 I N -2.148 118.462 120.570 0.066 0.000 4.033 228 I HA 0.074 4.244 4.170 -0.000 0.000 0.296 228 I C 0.070 176.280 176.117 0.155 0.000 1.210 228 I CA -0.062 61.289 61.300 0.086 0.000 1.341 228 I CB 0.640 38.684 38.000 0.074 0.000 1.369 228 I HN -0.086 nan 8.210 nan 0.000 0.453 229 F N 1.637 121.588 119.950 0.002 0.000 2.411 229 F HA 0.318 4.845 4.527 -0.000 0.000 0.352 229 F C 1.241 177.047 175.800 0.010 0.000 1.123 229 F CA -1.227 56.780 58.000 0.011 0.000 1.044 229 F CB 1.359 40.370 39.000 0.018 0.000 1.135 229 F HN -0.054 nan 8.300 nan 0.000 0.461 230 S N 2.891 118.247 115.700 -0.574 0.000 2.575 230 S HA 0.321 4.791 4.470 -0.000 0.000 0.215 230 S C 0.938 175.124 174.600 -0.691 0.000 0.966 230 S CA 0.081 57.992 58.200 -0.481 0.000 0.911 230 S CB -0.535 62.520 63.200 -0.241 0.000 0.780 230 S HN 0.764 nan 8.310 nan 0.000 0.514 231 G N 0.568 108.450 108.800 -1.530 0.000 2.508 231 G HA2 0.362 4.321 3.960 -0.000 0.000 0.278 231 G HA3 0.362 4.321 3.960 -0.000 0.000 0.278 231 G C -0.693 174.007 174.900 -0.333 0.000 1.389 231 G CA -0.803 43.765 45.100 -0.886 0.000 1.050 231 G HN 0.540 nan 8.290 nan 0.000 0.522 232 H N -0.956 118.104 119.070 -0.017 0.000 2.767 232 H HA 0.426 4.982 4.556 -0.000 0.000 0.316 232 H C -0.013 175.439 175.328 0.207 0.000 1.059 232 H CA 0.083 56.184 56.048 0.089 0.000 1.461 232 H CB 0.210 30.044 29.762 0.121 0.000 1.475 232 H HN 0.161 nan 8.280 nan 0.000 0.531 233 I N 4.981 125.407 120.570 -0.240 0.000 2.466 233 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 233 I C -0.443 175.518 176.117 -0.259 0.000 1.026 233 I CA -0.563 60.682 61.300 -0.091 0.000 1.078 233 I CB 2.128 40.131 38.000 0.006 0.000 1.249 233 I HN 0.557 nan 8.210 nan 0.000 0.429 234 T N 6.220 120.671 114.554 -0.172 0.000 2.876 234 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 234 T C -0.747 173.788 174.700 -0.275 0.000 1.014 234 T CA -0.469 61.479 62.100 -0.254 0.000 0.986 234 T CB 2.084 70.740 68.868 -0.354 0.000 1.021 234 T HN 0.244 nan 8.240 nan 0.000 0.458 235 L N 3.404 124.465 121.223 -0.270 0.000 2.275 235 L HA 0.739 5.079 4.340 -0.000 0.000 0.288 235 L C 0.411 177.041 176.870 -0.401 0.000 1.046 235 L CA -0.362 54.315 54.840 -0.271 0.000 0.805 235 L CB 0.353 42.299 42.059 -0.189 0.000 1.193 235 L HN 0.815 nan 8.230 nan 0.000 0.426 236 A N 5.369 127.906 122.820 -0.471 0.000 2.531 236 A HA 0.383 4.703 4.320 -0.000 0.000 0.236 236 A C -0.221 176.738 177.584 -1.040 0.000 1.062 236 A CA 0.238 51.873 52.037 -0.670 0.000 0.760 236 A CB -0.334 18.395 19.000 -0.453 0.000 0.995 236 A HN 0.954 nan 8.150 nan 0.000 0.501 237 H N -0.426 118.103 119.070 -0.902 0.000 2.990 237 H HA 0.498 5.054 4.556 -0.000 0.000 0.343 237 H C -0.826 174.251 175.328 -0.418 0.000 1.270 237 H CA -0.700 54.779 56.048 -0.949 0.000 1.118 237 H CB 0.565 30.080 29.762 -0.412 0.000 1.861 237 H HN 0.445 nan 8.280 nan 0.000 0.544 238 S N 0.037 115.809 115.700 0.120 0.000 2.515 238 S HA 0.309 4.779 4.470 -0.000 0.000 0.285 238 S C 1.337 176.112 174.600 0.293 0.000 1.265 238 S CA 0.940 59.323 58.200 0.305 0.000 1.079 238 S CB 0.049 63.478 63.200 0.382 0.000 0.877 238 S HN 1.026 nan 8.310 nan 0.000 0.493 239 G N 2.230 111.153 108.800 0.204 0.000 2.176 239 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 239 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 239 G C -0.052 174.879 174.900 0.052 0.000 0.979 239 G CA -0.012 45.192 45.100 0.172 0.000 0.641 239 G HN 0.775 nan 8.290 nan 0.000 0.530 240 Y N 1.182 121.352 120.300 -0.217 0.000 2.721 240 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 240 Y C 0.336 176.136 175.900 -0.168 0.000 1.211 240 Y CA 0.145 58.048 58.100 -0.328 0.000 1.512 240 Y CB 0.717 38.735 38.460 -0.737 0.000 1.249 240 Y HN 0.200 nan 8.280 nan 0.000 0.549 241 V N 8.151 127.534 119.914 -0.885 0.000 2.448 241 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 241 V C -0.855 174.759 176.094 -0.800 0.000 1.025 241 V CA -1.041 60.869 62.300 -0.651 0.000 0.859 241 V CB 1.114 32.736 31.823 -0.334 0.000 0.988 241 V HN 0.849 nan 8.190 nan 0.000 0.431 242 W N 5.998 126.909 121.300 -0.650 0.000 2.433 242 W HA 0.571 5.231 4.660 -0.000 0.000 0.315 242 W C -0.329 176.059 176.519 -0.218 0.000 1.087 242 W CA -0.256 56.866 57.345 -0.372 0.000 1.205 242 W CB 1.122 30.467 29.460 -0.192 0.000 1.288 242 W HN 0.489 nan 8.180 nan 0.000 0.504 243 N N 3.504 121.597 118.700 -1.012 0.000 2.269 243 N HA 0.309 5.049 4.740 -0.000 0.000 0.304 243 N C -0.570 173.989 175.510 -1.585 0.000 1.072 243 N CA -0.442 51.984 53.050 -1.038 0.000 0.802 243 N CB 2.155 40.327 38.487 -0.526 0.000 1.348 243 N HN 0.501 nan 8.380 nan 0.000 0.484 244 S N 0.000 114.923 115.700 -1.296 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 57.757 58.200 -0.739 0.000 1.107 244 S CB 0.000 63.020 63.200 -0.300 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517