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 2oq0_1_C DATA FIRST_RESID 11 DATA SEQUENCE NVLQKRPVIV KVLSTTKPFE YETPEXEKKI XFHATVATQT QFFHVKVLNT DATA SEQUENCE SLKEKFNGKK IIIISDYLEY DSLLEVNEES TVSEAGPNQT FEVPNKIINR DATA SEQUENCE AKETLKIDIL HKQASGNIVY GVFXLHKKTV NQKTTIYEIQ DDRGKXDVVG DATA SEQUENCE TGQCHNIPCE EGDKLQLFCF RLRKKNQXSK LISEXHSFIQ IK 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.496 175.510 -0.024 0.000 1.280 11 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 11 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 12 V N 1.224 121.125 119.914 -0.020 0.000 2.465 12 V HA 0.538 4.657 4.120 -0.001 0.000 0.279 12 V C -0.191 175.866 176.094 -0.063 0.000 1.045 12 V CA -0.513 61.765 62.300 -0.036 0.000 0.938 12 V CB 0.766 32.568 31.823 -0.035 0.000 0.986 12 V HN 0.536 nan 8.190 nan 0.000 0.467 13 L N 4.964 126.139 121.223 -0.080 0.000 2.615 13 L HA 0.212 4.551 4.340 -0.001 0.000 0.271 13 L C 0.517 177.252 176.870 -0.226 0.000 1.183 13 L CA 1.012 55.768 54.840 -0.139 0.000 0.933 13 L CB 0.231 42.229 42.059 -0.102 0.000 1.199 13 L HN 0.994 nan 8.230 nan 0.000 0.487 14 Q N 2.902 122.443 119.800 -0.431 0.000 2.288 14 Q HA 0.112 4.452 4.340 -0.001 0.000 0.258 14 Q C 0.535 176.211 176.000 -0.539 0.000 0.957 14 Q CA 0.201 55.673 55.803 -0.553 0.000 0.919 14 Q CB 1.062 29.305 28.738 -0.824 0.000 1.185 14 Q HN 0.366 nan 8.270 nan 0.000 0.408 15 K N 2.204 122.452 120.400 -0.254 0.000 2.262 15 K HA 0.136 4.456 4.320 -0.001 0.000 0.200 15 K C 0.093 176.669 176.600 -0.039 0.000 1.049 15 K CA 0.275 56.487 56.287 -0.124 0.000 0.979 15 K CB 0.231 32.689 32.500 -0.070 0.000 0.773 15 K HN 0.493 nan 8.250 nan 0.000 0.474 16 R N 2.639 123.127 120.500 -0.020 0.000 2.457 16 R HA 0.022 4.362 4.340 -0.001 0.000 0.335 16 R C -2.300 174.111 176.300 0.184 0.000 1.003 16 R CA -1.394 54.747 56.100 0.069 0.000 1.003 16 R CB 0.116 30.458 30.300 0.070 0.000 0.950 16 R HN -0.037 nan 8.270 nan 0.000 0.428 17 P HA -0.009 nan 4.420 nan 0.000 0.268 17 P C -0.809 176.545 177.300 0.089 0.000 1.205 17 P CA -0.075 63.114 63.100 0.148 0.000 0.771 17 P CB 0.903 32.653 31.700 0.083 0.000 0.858 18 V N 3.677 123.591 119.914 0.000 0.000 2.435 18 V HA 0.411 4.530 4.120 -0.001 0.000 0.290 18 V C 0.527 176.613 176.094 -0.013 0.000 1.030 18 V CA -0.676 61.580 62.300 -0.072 0.000 0.881 18 V CB 1.090 32.737 31.823 -0.294 0.000 0.983 18 V HN 0.324 nan 8.190 nan 0.000 0.445 19 I N 5.633 126.240 120.570 0.062 0.000 2.330 19 I HA 0.635 4.805 4.170 -0.001 0.000 0.289 19 I C -0.250 176.032 176.117 0.275 0.000 1.001 19 I CA -0.630 60.758 61.300 0.146 0.000 1.193 19 I CB 1.567 39.685 38.000 0.197 0.000 1.345 19 I HN 0.599 nan 8.210 nan 0.000 0.461 20 V N 2.413 122.457 119.914 0.216 0.000 3.078 20 V HA 0.585 4.704 4.120 -0.001 0.000 0.311 20 V C -0.696 175.462 176.094 0.107 0.000 1.138 20 V CA -1.053 61.405 62.300 0.263 0.000 1.007 20 V CB 1.986 33.914 31.823 0.175 0.000 1.045 20 V HN 0.696 nan 8.190 nan 0.000 0.432 21 K N 1.654 122.117 120.400 0.105 0.000 2.183 21 K HA 0.686 5.005 4.320 -0.001 0.000 0.274 21 K C -0.992 175.635 176.600 0.045 0.000 1.009 21 K CA -0.639 55.628 56.287 -0.032 0.000 0.888 21 K CB 1.871 34.323 32.500 -0.080 0.000 1.078 21 K HN 0.714 nan 8.250 nan 0.000 0.459 22 V N 6.901 126.827 119.914 0.019 0.000 2.470 22 V HA 0.036 4.156 4.120 -0.001 0.000 0.276 22 V C 1.231 177.380 176.094 0.092 0.000 1.040 22 V CA -0.020 62.340 62.300 0.099 0.000 1.008 22 V CB 0.851 32.739 31.823 0.109 0.000 0.990 22 V HN 0.835 nan 8.190 nan 0.000 0.477 23 L N 3.605 124.898 121.223 0.116 0.000 2.253 23 L HA 0.214 4.554 4.340 -0.001 0.000 0.205 23 L C 0.846 177.775 176.870 0.099 0.000 1.078 23 L CA 0.692 55.581 54.840 0.081 0.000 0.805 23 L CB 0.233 42.326 42.059 0.056 0.000 0.963 23 L HN 0.852 nan 8.230 nan 0.000 0.459 24 S N -1.076 114.715 115.700 0.153 0.000 2.578 24 S HA 0.529 4.999 4.470 -0.001 0.000 0.272 24 S C -0.580 174.154 174.600 0.224 0.000 1.145 24 S CA -0.612 57.687 58.200 0.166 0.000 0.835 24 S CB 1.952 65.252 63.200 0.166 0.000 1.104 24 S HN 0.108 nan 8.310 nan 0.000 0.458 25 T N -0.937 113.732 114.554 0.192 0.000 2.903 25 T HA 0.822 5.171 4.350 -0.001 0.000 0.299 25 T C 0.134 174.916 174.700 0.137 0.000 1.093 25 T CA -0.285 61.936 62.100 0.203 0.000 1.002 25 T CB 1.245 70.189 68.868 0.126 0.000 1.127 25 T HN 1.349 nan 8.240 nan 0.000 0.488 26 T N -0.067 114.565 114.554 0.130 0.000 2.881 26 T HA 0.534 4.883 4.350 -0.001 0.000 0.278 26 T C 0.153 174.874 174.700 0.036 0.000 0.982 26 T CA -1.074 61.073 62.100 0.078 0.000 0.989 26 T CB 0.416 69.277 68.868 -0.012 0.000 1.058 26 T HN 0.596 nan 8.240 nan 0.000 0.529 27 K N 2.004 122.462 120.400 0.097 0.000 2.440 27 K HA 0.199 4.519 4.320 -0.001 0.000 0.270 27 K C -2.079 174.536 176.600 0.025 0.000 0.980 27 K CA -1.529 54.796 56.287 0.062 0.000 0.953 27 K CB -0.184 32.422 32.500 0.177 0.000 0.925 27 K HN 0.563 nan 8.250 nan 0.000 0.497 28 P HA 0.245 nan 4.420 nan 0.000 0.276 28 P C -0.795 176.502 177.300 -0.006 0.000 1.244 28 P CA -0.205 62.862 63.100 -0.055 0.000 0.801 28 P CB 0.436 32.102 31.700 -0.056 0.000 1.006 29 F N -1.890 117.932 119.950 -0.214 0.000 2.662 29 F HA 0.636 5.163 4.527 -0.000 0.000 0.312 29 F C -0.604 175.193 175.800 -0.005 0.000 1.113 29 F CA -1.400 56.514 58.000 -0.144 0.000 0.951 29 F CB 1.263 40.052 39.000 -0.351 0.000 1.344 29 F HN 0.310 nan 8.300 nan 0.000 0.462 30 E N 0.866 121.180 120.200 0.190 0.000 2.214 30 E HA 0.593 4.943 4.350 -0.001 0.000 0.274 30 E C -1.738 175.041 176.600 0.299 0.000 0.977 30 E CA -0.768 55.689 56.400 0.094 0.000 0.827 30 E CB 2.230 31.937 29.700 0.011 0.000 1.130 30 E HN 0.784 nan 8.360 nan 0.000 0.394 31 Y N -1.222 119.132 120.300 0.091 0.000 2.605 31 Y HA 0.581 5.130 4.550 -0.000 0.000 0.343 31 Y C -0.670 175.271 175.900 0.069 0.000 1.036 31 Y CA -1.449 56.733 58.100 0.137 0.000 1.065 31 Y CB 1.463 40.037 38.460 0.190 0.000 1.288 31 Y HN 0.589 nan 8.280 nan 0.000 0.481 32 E N 1.280 121.570 120.200 0.150 0.000 2.179 32 E HA 0.399 4.749 4.350 -0.001 0.000 0.275 32 E C -0.711 175.946 176.600 0.096 0.000 0.945 32 E CA -0.841 55.581 56.400 0.036 0.000 0.792 32 E CB 1.516 31.244 29.700 0.046 0.000 1.125 32 E HN 0.853 nan 8.360 nan 0.000 0.397 33 T N 0.668 115.239 114.554 0.027 0.000 2.847 33 T HA 0.293 4.643 4.350 -0.001 0.000 0.279 33 T C -1.669 173.048 174.700 0.028 0.000 0.984 33 T CA -1.352 60.782 62.100 0.057 0.000 0.988 33 T CB 0.914 69.799 68.868 0.028 0.000 1.040 33 T HN 0.287 nan 8.240 nan 0.000 0.528 34 P HA -0.010 nan 4.420 nan 0.000 0.219 34 P C 0.608 177.909 177.300 0.002 0.000 1.146 34 P CA 0.933 64.037 63.100 0.006 0.000 0.808 34 P CB 0.035 31.736 31.700 0.001 0.000 0.779 38 K N 2.314 122.642 120.400 -0.121 0.000 2.258 38 K HA 0.425 4.745 4.320 -0.001 0.000 0.284 38 K C 0.003 176.442 176.600 -0.268 0.000 1.051 38 K CA -0.123 56.058 56.287 -0.177 0.000 0.923 38 K CB 0.948 33.390 32.500 -0.098 0.000 1.046 38 K HN 0.360 nan 8.250 nan 0.000 0.474 39 K N 2.511 122.605 120.400 -0.511 0.000 2.400 39 K HA 0.556 4.876 4.320 -0.001 0.000 0.246 39 K C 0.096 176.380 176.600 -0.527 0.000 0.995 39 K CA -0.849 55.112 56.287 -0.543 0.000 0.840 39 K CB 1.804 33.887 32.500 -0.695 0.000 1.293 39 K HN 0.306 nan 8.250 nan 0.000 0.445 43 H N 1.073 120.184 119.070 0.068 0.000 2.502 43 H HA 0.887 5.443 4.556 -0.000 0.000 0.338 43 H C -0.664 174.739 175.328 0.125 0.000 1.155 43 H CA -0.171 55.895 56.048 0.029 0.000 1.237 43 H CB 1.902 31.697 29.762 0.055 0.000 1.534 43 H HN 1.002 nan 8.280 nan 0.000 0.523 44 A N 1.372 124.339 122.820 0.246 0.000 2.527 44 A HA 0.616 4.936 4.320 -0.001 0.000 0.293 44 A C -0.754 177.025 177.584 0.325 0.000 1.117 44 A CA -0.676 51.530 52.037 0.281 0.000 0.723 44 A CB 1.630 20.761 19.000 0.218 0.000 1.313 44 A HN 0.596 nan 8.150 nan 0.000 0.411 45 T N 1.004 115.738 114.554 0.299 0.000 2.841 45 T HA 0.622 4.972 4.350 -0.001 0.000 0.285 45 T C -0.327 174.496 174.700 0.205 0.000 0.991 45 T CA -0.251 61.981 62.100 0.220 0.000 0.966 45 T CB 1.021 69.987 68.868 0.164 0.000 0.962 45 T HN 1.640 nan 8.240 nan 0.000 0.438 46 V N -0.149 119.893 119.914 0.214 0.000 3.074 46 V HA 1.087 5.207 4.120 -0.001 0.000 0.314 46 V C -0.902 175.329 176.094 0.227 0.000 1.117 46 V CA -1.353 61.078 62.300 0.219 0.000 1.014 46 V CB 1.637 33.604 31.823 0.240 0.000 1.057 46 V HN 1.148 nan 8.190 nan 0.000 0.438 47 A N 1.271 124.220 122.820 0.215 0.000 2.486 47 A HA 0.910 5.230 4.320 -0.001 0.000 0.300 47 A C -0.096 177.653 177.584 0.275 0.000 1.048 47 A CA -0.013 52.146 52.037 0.202 0.000 0.696 47 A CB 1.646 20.741 19.000 0.159 0.000 1.278 47 A HN 1.815 nan 8.150 nan 0.000 0.405 48 T N -0.836 113.822 114.554 0.174 0.000 2.891 48 T HA 0.342 4.692 4.350 -0.001 0.000 0.294 48 T C 0.873 175.550 174.700 -0.038 0.000 1.065 48 T CA 0.138 62.272 62.100 0.056 0.000 0.936 48 T CB 0.289 69.130 68.868 -0.045 0.000 1.415 48 T HN 0.584 nan 8.240 nan 0.000 0.572 49 Q N -0.589 119.008 119.800 -0.339 0.000 2.297 49 Q HA 0.029 4.369 4.340 -0.001 0.000 0.204 49 Q C 1.889 177.829 176.000 -0.100 0.000 0.962 49 Q CA 1.077 56.764 55.803 -0.194 0.000 0.879 49 Q CB -0.185 28.372 28.738 -0.303 0.000 0.947 49 Q HN 0.667 nan 8.270 nan 0.000 0.462 50 T N 0.133 114.618 114.554 -0.116 0.000 3.045 50 T HA 0.009 4.359 4.350 -0.001 0.000 0.239 50 T C 0.322 174.958 174.700 -0.107 0.000 1.008 50 T CA 0.361 62.404 62.100 -0.096 0.000 1.143 50 T CB 0.456 69.266 68.868 -0.098 0.000 0.894 50 T HN 0.348 nan 8.240 nan 0.000 0.451 51 Q N 0.265 119.964 119.800 -0.168 0.000 2.456 51 Q HA 0.559 4.899 4.340 -0.001 0.000 0.284 51 Q C -1.418 174.367 176.000 -0.358 0.000 1.061 51 Q CA -1.164 54.454 55.803 -0.308 0.000 0.799 51 Q CB 1.622 30.044 28.738 -0.527 0.000 1.445 51 Q HN 0.348 nan 8.270 nan 0.000 0.411 52 F N -0.258 119.400 119.950 -0.487 0.000 2.483 52 F HA 0.867 5.393 4.527 -0.001 0.000 0.329 52 F C -1.559 173.817 175.800 -0.708 0.000 1.064 52 F CA -1.016 56.718 58.000 -0.443 0.000 0.986 52 F CB 1.133 39.966 39.000 -0.279 0.000 1.218 52 F HN 0.442 nan 8.300 nan 0.000 0.484 53 F N 0.815 120.661 119.950 -0.173 0.000 2.576 53 F HA 0.400 4.927 4.527 -0.000 0.000 0.313 53 F C -0.114 175.565 175.800 -0.202 0.000 1.078 53 F CA -0.986 56.838 58.000 -0.292 0.000 0.921 53 F CB 1.430 40.326 39.000 -0.174 0.000 1.232 53 F HN 0.464 nan 8.300 nan 0.000 0.459 54 H N 1.325 120.459 119.070 0.107 0.000 2.511 54 H HA 0.604 5.160 4.556 -0.001 0.000 0.346 54 H C -0.734 174.647 175.328 0.088 0.000 1.128 54 H CA -0.236 55.824 56.048 0.020 0.000 1.342 54 H CB 1.881 31.396 29.762 -0.411 0.000 1.470 54 H HN 0.278 nan 8.280 nan 0.000 0.546 55 V N 3.558 123.614 119.914 0.238 0.000 2.638 55 V HA 0.196 4.316 4.120 -0.001 0.000 0.306 55 V C -0.124 175.995 176.094 0.041 0.000 1.052 55 V CA -1.013 61.342 62.300 0.091 0.000 0.885 55 V CB 2.045 33.904 31.823 0.060 0.000 0.999 55 V HN 0.618 nan 8.190 nan 0.000 0.424 56 K N 3.169 123.527 120.400 -0.069 0.000 2.248 56 K HA 0.589 4.908 4.320 -0.001 0.000 0.281 56 K C -0.922 175.407 176.600 -0.452 0.000 1.054 56 K CA -0.493 55.628 56.287 -0.276 0.000 0.903 56 K CB 1.849 34.181 32.500 -0.279 0.000 1.077 56 K HN 0.462 nan 8.250 nan 0.000 0.474 57 V N 6.085 125.553 119.914 -0.743 0.000 2.277 57 V HA 0.103 4.223 4.120 -0.001 0.000 0.269 57 V C 0.995 176.626 176.094 -0.772 0.000 1.036 57 V CA -0.344 61.405 62.300 -0.918 0.000 0.821 57 V CB 0.391 31.152 31.823 -1.770 0.000 1.052 57 V HN 0.771 nan 8.190 nan 0.000 0.462 58 L N 2.052 122.994 121.223 -0.468 0.000 2.446 58 L HA 0.199 4.539 4.340 -0.001 0.000 0.219 58 L C 1.144 177.894 176.870 -0.200 0.000 1.116 58 L CA 0.391 55.049 54.840 -0.303 0.000 0.844 58 L CB -0.098 41.845 42.059 -0.193 0.000 0.970 58 L HN 0.581 nan 8.230 nan 0.000 0.457 59 N N 0.876 119.454 118.700 -0.203 0.000 2.645 59 N HA 0.011 4.751 4.740 -0.001 0.000 0.233 59 N C 1.078 176.545 175.510 -0.071 0.000 1.058 59 N CA 0.040 53.031 53.050 -0.099 0.000 0.942 59 N CB 0.824 39.286 38.487 -0.042 0.000 1.210 59 N HN 0.084 nan 8.380 nan 0.000 0.512 60 T N -1.121 113.420 114.554 -0.022 0.000 3.118 60 T HA -0.106 4.244 4.350 -0.001 0.000 0.260 60 T C 1.639 176.426 174.700 0.146 0.000 1.139 60 T CA 0.881 63.062 62.100 0.134 0.000 1.085 60 T CB -0.323 68.617 68.868 0.121 0.000 0.934 60 T HN 0.339 nan 8.240 nan 0.000 0.518 61 S N 1.356 117.104 115.700 0.081 0.000 2.507 61 S HA 0.097 4.567 4.470 -0.001 0.000 0.235 61 S C 1.613 176.285 174.600 0.120 0.000 0.988 61 S CA 0.248 58.495 58.200 0.078 0.000 0.944 61 S CB -0.871 62.357 63.200 0.047 0.000 0.762 61 S HN 0.612 nan 8.310 nan 0.000 0.526 62 L N 0.446 121.776 121.223 0.178 0.000 2.612 62 L HA 0.278 4.618 4.340 -0.001 0.000 0.230 62 L C 2.260 179.383 176.870 0.422 0.000 1.140 62 L CA 0.097 55.103 54.840 0.276 0.000 0.896 62 L CB -0.265 41.992 42.059 0.331 0.000 1.065 62 L HN 0.247 nan 8.230 nan 0.000 0.447 63 K N 1.543 122.142 120.400 0.331 0.000 2.044 63 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 63 K C 1.987 178.700 176.600 0.189 0.000 1.049 63 K CA 1.989 58.421 56.287 0.242 0.000 0.927 63 K CB -0.025 32.477 32.500 0.003 0.000 0.713 63 K HN 0.144 nan 8.250 nan 0.000 0.443 64 E N 0.951 121.225 120.200 0.125 0.000 2.118 64 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 64 E C 1.452 178.100 176.600 0.080 0.000 0.992 64 E CA 1.763 58.207 56.400 0.074 0.000 0.804 64 E CB -0.110 29.616 29.700 0.044 0.000 0.741 64 E HN 0.428 nan 8.360 nan 0.000 0.458 65 K N -1.064 119.400 120.400 0.106 0.000 2.360 65 K HA -0.072 4.248 4.320 -0.001 0.000 0.201 65 K C 0.951 177.462 176.600 -0.147 0.000 1.046 65 K CA 0.917 57.191 56.287 -0.022 0.000 0.945 65 K CB -0.132 32.337 32.500 -0.052 0.000 0.750 65 K HN 0.193 nan 8.250 nan 0.000 0.464 66 F N 0.610 120.614 119.950 0.090 0.000 2.693 66 F HA 0.129 4.655 4.527 -0.001 0.000 0.303 66 F C 0.101 175.924 175.800 0.039 0.000 1.097 66 F CA -0.516 57.550 58.000 0.110 0.000 1.330 66 F CB 0.198 39.365 39.000 0.279 0.000 1.067 66 F HN -0.161 nan 8.300 nan 0.000 0.565 67 N N 0.177 118.945 118.700 0.112 0.000 2.438 67 N HA 0.441 5.180 4.740 -0.001 0.000 0.282 67 N C 0.822 176.341 175.510 0.016 0.000 1.037 67 N CA 0.541 53.618 53.050 0.045 0.000 0.942 67 N CB 1.444 39.940 38.487 0.015 0.000 1.136 67 N HN 0.238 nan 8.380 nan 0.000 0.481 68 G N 1.592 110.399 108.800 0.013 0.000 2.130 68 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.216 68 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.216 68 G C -0.122 174.771 174.900 -0.012 0.000 0.999 68 G CA 0.064 45.162 45.100 -0.004 0.000 0.686 68 G HN 0.694 nan 8.290 nan 0.000 0.515 69 K N -0.733 119.669 120.400 0.003 0.000 3.156 69 K HA -0.228 4.091 4.320 -0.001 0.000 0.266 69 K C 0.920 177.488 176.600 -0.053 0.000 0.966 69 K CA 1.533 57.815 56.287 -0.009 0.000 0.719 69 K CB -0.726 31.769 32.500 -0.007 0.000 1.333 69 K HN 0.729 nan 8.250 nan 0.000 0.468 70 K N 0.544 120.901 120.400 -0.072 0.000 2.120 70 K HA 0.322 4.642 4.320 -0.001 0.000 0.245 70 K C 0.778 177.293 176.600 -0.141 0.000 1.024 70 K CA -0.460 55.764 56.287 -0.104 0.000 0.906 70 K CB 0.702 33.138 32.500 -0.106 0.000 1.051 70 K HN 0.114 nan 8.250 nan 0.000 0.491 71 I N 3.327 123.800 120.570 -0.162 0.000 2.315 71 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 71 I C 0.268 176.304 176.117 -0.134 0.000 1.006 71 I CA -0.513 60.674 61.300 -0.190 0.000 1.265 71 I CB 0.220 38.050 38.000 -0.283 0.000 1.387 71 I HN 0.537 nan 8.210 nan 0.000 0.475 72 I N 4.263 124.760 120.570 -0.123 0.000 2.892 72 I HA 0.639 4.809 4.170 -0.001 0.000 0.306 72 I C -0.943 175.134 176.117 -0.066 0.000 1.078 72 I CA -1.028 60.196 61.300 -0.127 0.000 1.032 72 I CB 2.607 40.456 38.000 -0.253 0.000 1.229 72 I HN 0.303 nan 8.210 nan 0.000 0.435 73 I N 4.159 124.698 120.570 -0.052 0.000 2.406 73 I HA 0.471 4.641 4.170 -0.001 0.000 0.290 73 I C -0.666 175.438 176.117 -0.020 0.000 0.999 73 I CA -0.507 60.784 61.300 -0.014 0.000 1.124 73 I CB 1.885 39.891 38.000 0.010 0.000 1.289 73 I HN 0.413 nan 8.210 nan 0.000 0.441 74 I N 5.571 126.128 120.570 -0.021 0.000 2.404 74 I HA 0.457 4.627 4.170 -0.001 0.000 0.293 74 I C 0.064 176.259 176.117 0.130 0.000 0.992 74 I CA -0.162 61.145 61.300 0.010 0.000 1.149 74 I CB 1.811 39.755 38.000 -0.094 0.000 1.315 74 I HN 0.642 nan 8.210 nan 0.000 0.446 75 S N 2.633 118.456 115.700 0.205 0.000 2.661 75 S HA 0.501 4.971 4.470 -0.001 0.000 0.285 75 S C -0.785 173.934 174.600 0.200 0.000 1.138 75 S CA -0.805 57.556 58.200 0.267 0.000 0.855 75 S CB 1.957 65.229 63.200 0.119 0.000 1.136 75 S HN 0.685 nan 8.310 nan 0.000 0.484 76 D N 0.695 121.097 120.400 0.003 0.000 2.737 76 D HA -0.127 4.512 4.640 -0.001 0.000 0.238 76 D C -0.665 175.625 176.300 -0.017 0.000 1.157 76 D CA 1.411 55.364 54.000 -0.079 0.000 0.694 76 D CB -1.729 39.061 40.800 -0.017 0.000 1.021 76 D HN 0.673 nan 8.370 nan 0.000 0.420 77 Y N -2.308 117.985 120.300 -0.012 0.000 2.598 77 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 77 Y C 0.109 176.012 175.900 0.006 0.000 1.038 77 Y CA -1.529 56.562 58.100 -0.014 0.000 1.100 77 Y CB 1.035 39.468 38.460 -0.045 0.000 1.281 77 Y HN -0.061 nan 8.280 nan 0.000 0.488 78 L N 1.815 123.151 121.223 0.189 0.000 2.334 78 L HA 0.516 4.856 4.340 -0.001 0.000 0.275 78 L C -0.580 176.455 176.870 0.274 0.000 1.036 78 L CA -0.796 54.163 54.840 0.197 0.000 0.807 78 L CB 1.655 43.886 42.059 0.287 0.000 1.231 78 L HN 0.723 nan 8.230 nan 0.000 0.438 79 E N 2.558 122.909 120.200 0.252 0.000 2.224 79 E HA 0.554 4.903 4.350 -0.001 0.000 0.265 79 E C -1.784 174.975 176.600 0.264 0.000 0.878 79 E CA -0.562 55.939 56.400 0.170 0.000 0.759 79 E CB 2.196 31.986 29.700 0.150 0.000 1.164 79 E HN 0.468 nan 8.360 nan 0.000 0.414 80 Y N -1.375 118.979 120.300 0.090 0.000 2.732 80 Y HA 0.241 4.791 4.550 -0.000 0.000 0.342 80 Y C -0.630 175.335 175.900 0.108 0.000 1.203 80 Y CA -1.265 56.886 58.100 0.085 0.000 1.092 80 Y CB 0.580 39.083 38.460 0.072 0.000 1.345 80 Y HN 0.331 nan 8.280 nan 0.000 0.458 81 D N 0.925 121.436 120.400 0.186 0.000 2.911 81 D HA -0.218 4.421 4.640 -0.001 0.000 0.227 81 D C 0.480 176.826 176.300 0.077 0.000 1.164 81 D CA 1.806 55.886 54.000 0.133 0.000 0.782 81 D CB -1.367 39.532 40.800 0.165 0.000 1.094 81 D HN 0.940 nan 8.370 nan 0.000 0.425 82 S N -3.063 112.674 115.700 0.063 0.000 3.270 82 S HA -0.271 4.198 4.470 -0.001 0.000 0.293 82 S C 0.424 175.068 174.600 0.074 0.000 1.278 82 S CA 1.485 59.725 58.200 0.067 0.000 1.038 82 S CB -1.334 61.907 63.200 0.067 0.000 1.218 82 S HN 0.621 nan 8.310 nan 0.000 0.659 83 L N -2.084 119.131 121.223 -0.013 0.000 2.235 83 L HA 0.942 5.282 4.340 -0.001 0.000 0.260 83 L C -0.326 176.456 176.870 -0.147 0.000 1.025 83 L CA -1.171 53.659 54.840 -0.016 0.000 0.836 83 L CB 0.693 42.761 42.059 0.015 0.000 1.395 83 L HN 0.042 nan 8.230 nan 0.000 0.443 84 L N 0.327 121.468 121.223 -0.137 0.000 2.346 84 L HA 0.637 4.977 4.340 -0.001 0.000 0.274 84 L C -0.446 176.361 176.870 -0.105 0.000 1.007 84 L CA -0.431 54.314 54.840 -0.158 0.000 0.818 84 L CB 1.870 43.743 42.059 -0.309 0.000 1.284 84 L HN 0.763 nan 8.230 nan 0.000 0.424 85 E N 2.160 122.348 120.200 -0.020 0.000 2.158 85 E HA 0.465 4.815 4.350 -0.001 0.000 0.271 85 E C -1.628 174.993 176.600 0.034 0.000 0.911 85 E CA -0.641 55.761 56.400 0.002 0.000 0.767 85 E CB 2.138 31.922 29.700 0.139 0.000 1.120 85 E HN 0.331 nan 8.360 nan 0.000 0.405 86 V N 5.993 125.876 119.914 -0.053 0.000 2.328 86 V HA 0.265 4.384 4.120 -0.001 0.000 0.278 86 V C -0.076 175.973 176.094 -0.075 0.000 1.021 86 V CA -0.619 61.667 62.300 -0.023 0.000 0.838 86 V CB 0.703 32.515 31.823 -0.018 0.000 0.999 86 V HN 0.740 nan 8.190 nan 0.000 0.447 87 N N 3.334 122.023 118.700 -0.019 0.000 3.294 87 N HA 0.294 5.034 4.740 -0.001 0.000 0.355 87 N C 1.049 176.553 175.510 -0.010 0.000 1.497 87 N CA -0.542 52.489 53.050 -0.033 0.000 0.707 87 N CB 0.307 38.787 38.487 -0.012 0.000 1.732 87 N HN 0.348 nan 8.380 nan 0.000 0.640 88 E N -0.235 119.961 120.200 -0.007 0.000 2.331 88 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 88 E C 0.129 176.734 176.600 0.008 0.000 1.008 88 E CA 1.458 57.858 56.400 0.001 0.000 0.843 88 E CB -0.352 29.348 29.700 -0.000 0.000 0.761 88 E HN 0.798 nan 8.360 nan 0.000 0.507 89 E N 0.486 120.693 120.200 0.011 0.000 2.474 89 E HA 0.139 4.488 4.350 -0.001 0.000 0.195 89 E C -0.077 176.535 176.600 0.020 0.000 1.039 89 E CA -0.214 56.193 56.400 0.011 0.000 0.881 89 E CB 0.665 30.367 29.700 0.004 0.000 0.970 89 E HN 0.066 nan 8.360 nan 0.000 0.486 90 S N 0.405 116.126 115.700 0.034 0.000 2.652 90 S HA 0.336 4.806 4.470 -0.001 0.000 0.270 90 S C 0.060 174.695 174.600 0.057 0.000 1.243 90 S CA -0.424 57.812 58.200 0.059 0.000 0.999 90 S CB 1.673 64.926 63.200 0.087 0.000 0.973 90 S HN -0.063 nan 8.310 nan 0.000 0.544 91 T N 1.770 116.365 114.554 0.068 0.000 2.824 91 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 91 T C -0.983 173.753 174.700 0.061 0.000 0.993 91 T CA -0.455 61.678 62.100 0.056 0.000 0.967 91 T CB 1.163 70.056 68.868 0.042 0.000 0.960 91 T HN 0.327 nan 8.240 nan 0.000 0.441 92 V N 3.228 123.169 119.914 0.046 0.000 2.638 92 V HA 0.822 4.942 4.120 -0.001 0.000 0.306 92 V C -0.439 175.648 176.094 -0.010 0.000 1.052 92 V CA -0.790 61.519 62.300 0.015 0.000 0.885 92 V CB 1.965 33.806 31.823 0.029 0.000 0.999 92 V HN 1.079 nan 8.190 nan 0.000 0.424 93 S N 2.197 117.876 115.700 -0.034 0.000 2.556 93 S HA 0.618 5.087 4.470 -0.001 0.000 0.271 93 S C -0.945 173.622 174.600 -0.056 0.000 1.135 93 S CA -1.058 57.121 58.200 -0.035 0.000 0.858 93 S CB 1.818 65.010 63.200 -0.013 0.000 1.114 93 S HN 0.648 nan 8.310 nan 0.000 0.468 94 E N 1.038 121.205 120.200 -0.055 0.000 2.414 94 E HA 0.407 4.757 4.350 -0.001 0.000 0.263 94 E C 0.486 177.060 176.600 -0.042 0.000 1.000 94 E CA 0.018 56.381 56.400 -0.062 0.000 0.914 94 E CB 0.578 30.246 29.700 -0.052 0.000 0.948 94 E HN 0.789 nan 8.360 nan 0.000 0.444 95 A N 2.891 125.684 122.820 -0.045 0.000 2.386 95 A HA 0.429 4.749 4.320 -0.001 0.000 0.248 95 A C 0.632 178.203 177.584 -0.022 0.000 1.082 95 A CA 0.140 52.164 52.037 -0.022 0.000 0.789 95 A CB 0.537 19.530 19.000 -0.013 0.000 1.025 95 A HN 0.651 nan 8.150 nan 0.000 0.490 96 G N 0.321 109.117 108.800 -0.006 0.000 2.599 96 G HA2 0.444 4.403 3.960 -0.001 0.000 0.264 96 G HA3 0.444 4.403 3.960 -0.001 0.000 0.264 96 G C -1.188 173.708 174.900 -0.006 0.000 1.200 96 G CA -0.728 44.368 45.100 -0.006 0.000 0.896 96 G HN 0.519 nan 8.290 nan 0.000 0.536 97 P HA -0.160 nan 4.420 nan 0.000 0.222 97 P C 1.282 178.587 177.300 0.008 0.000 1.147 97 P CA 0.866 63.961 63.100 -0.008 0.000 0.790 97 P CB 0.060 31.756 31.700 -0.008 0.000 0.780 98 N N 0.433 119.142 118.700 0.015 0.000 2.453 98 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 98 N C 1.284 176.822 175.510 0.047 0.000 1.041 98 N CA 0.867 53.933 53.050 0.026 0.000 0.900 98 N CB -0.024 38.475 38.487 0.021 0.000 0.961 98 N HN 0.267 nan 8.380 nan 0.000 0.443 99 Q N -0.188 119.644 119.800 0.054 0.000 2.217 99 Q HA 0.129 4.469 4.340 -0.001 0.000 0.217 99 Q C -0.154 175.940 176.000 0.156 0.000 0.844 99 Q CA -0.145 55.719 55.803 0.102 0.000 0.957 99 Q CB 1.070 29.858 28.738 0.085 0.000 1.127 99 Q HN 0.256 nan 8.270 nan 0.000 0.503 100 T N 1.370 115.958 114.554 0.057 0.000 2.903 100 T HA 0.294 4.644 4.350 -0.001 0.000 0.314 100 T C -0.146 174.615 174.700 0.101 0.000 1.078 100 T CA 0.097 62.171 62.100 -0.044 0.000 1.114 100 T CB 0.231 69.054 68.868 -0.074 0.000 0.987 100 T HN 0.192 nan 8.240 nan 0.000 0.548 101 F N -2.307 117.641 119.950 -0.003 0.000 2.779 101 F HA 0.698 5.224 4.527 -0.001 0.000 0.316 101 F C -1.045 174.754 175.800 -0.001 0.000 1.164 101 F CA -1.399 56.600 58.000 -0.001 0.000 0.924 101 F CB 1.216 40.218 39.000 0.002 0.000 1.348 101 F HN 0.252 nan 8.300 nan 0.000 0.467 102 E N 1.331 121.677 120.200 0.243 0.000 2.179 102 E HA 0.488 4.838 4.350 -0.001 0.000 0.275 102 E C -1.085 175.678 176.600 0.272 0.000 0.945 102 E CA -0.882 55.601 56.400 0.138 0.000 0.792 102 E CB 2.800 32.547 29.700 0.079 0.000 1.125 102 E HN 0.511 nan 8.360 nan 0.000 0.397 103 V N 5.063 125.089 119.914 0.187 0.000 2.461 103 V HA 0.161 4.281 4.120 -0.001 0.000 0.275 103 V C -1.931 174.219 176.094 0.093 0.000 1.047 103 V CA -1.528 60.885 62.300 0.187 0.000 0.955 103 V CB 0.832 32.751 31.823 0.159 0.000 0.988 103 V HN 0.489 nan 8.190 nan 0.000 0.471 104 P HA 0.079 nan 4.420 nan 0.000 0.267 104 P C 0.580 177.892 177.300 0.020 0.000 1.205 104 P CA -0.072 63.050 63.100 0.037 0.000 0.765 104 P CB 0.556 32.270 31.700 0.024 0.000 0.828 105 N N 2.398 121.104 118.700 0.009 0.000 2.513 105 N HA -0.153 4.587 4.740 -0.001 0.000 0.187 105 N C 1.101 176.602 175.510 -0.016 0.000 1.056 105 N CA 1.002 54.049 53.050 -0.005 0.000 0.907 105 N CB 0.115 38.597 38.487 -0.007 0.000 0.954 105 N HN 0.413 nan 8.380 nan 0.000 0.445 106 K N 0.467 120.860 120.400 -0.011 0.000 2.009 106 K HA -0.090 4.230 4.320 -0.001 0.000 0.210 106 K C 1.971 178.556 176.600 -0.026 0.000 1.049 106 K CA 1.046 57.323 56.287 -0.017 0.000 0.929 106 K CB -0.032 32.463 32.500 -0.008 0.000 0.714 106 K HN 0.113 nan 8.250 nan 0.000 0.440 107 I N 1.219 121.782 120.570 -0.011 0.000 2.226 107 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 107 I C 2.332 178.407 176.117 -0.070 0.000 1.100 107 I CA 1.463 62.758 61.300 -0.008 0.000 1.374 107 I CB -0.978 37.041 38.000 0.031 0.000 1.057 107 I HN 0.164 nan 8.210 nan 0.000 0.413 108 I N 0.831 121.369 120.570 -0.053 0.000 2.127 108 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 108 I C 2.411 178.456 176.117 -0.120 0.000 1.075 108 I CA 1.477 62.732 61.300 -0.075 0.000 1.334 108 I CB -0.479 37.499 38.000 -0.036 0.000 1.040 108 I HN 0.321 nan 8.210 nan 0.000 0.405 109 N N 0.578 119.219 118.700 -0.097 0.000 2.270 109 N HA -0.180 4.560 4.740 -0.001 0.000 0.181 109 N C 1.985 177.403 175.510 -0.153 0.000 1.016 109 N CA 0.882 53.868 53.050 -0.107 0.000 0.870 109 N CB -0.039 38.405 38.487 -0.071 0.000 0.979 109 N HN 0.306 nan 8.380 nan 0.000 0.431 110 R N 1.316 121.718 120.500 -0.163 0.000 2.081 110 R HA -0.017 4.323 4.340 -0.001 0.000 0.235 110 R C 1.991 177.997 176.300 -0.490 0.000 1.131 110 R CA 1.563 57.539 56.100 -0.208 0.000 0.960 110 R CB -0.335 29.908 30.300 -0.095 0.000 0.856 110 R HN 0.052 nan 8.270 nan 0.000 0.436 111 A N 1.634 124.012 122.820 -0.737 0.000 2.125 111 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 111 A C 1.293 178.449 177.584 -0.714 0.000 1.156 111 A CA 1.556 52.769 52.037 -1.374 0.000 0.671 111 A CB -0.399 18.032 19.000 -0.947 0.000 0.794 111 A HN 0.571 nan 8.150 nan 0.000 0.459 112 K N 0.287 120.455 120.400 -0.386 0.000 2.681 112 K HA 0.310 4.630 4.320 -0.001 0.000 0.211 112 K C -0.753 175.734 176.600 -0.187 0.000 1.075 112 K CA -0.240 55.915 56.287 -0.220 0.000 1.141 112 K CB 0.292 32.706 32.500 -0.142 0.000 0.896 112 K HN 0.382 nan 8.250 nan 0.000 0.470 113 E N 1.520 121.601 120.200 -0.197 0.000 2.227 113 E HA 0.153 4.503 4.350 -0.001 0.000 0.282 113 E C -0.843 175.687 176.600 -0.117 0.000 1.015 113 E CA -0.368 55.951 56.400 -0.135 0.000 0.823 113 E CB 1.620 31.262 29.700 -0.095 0.000 1.081 113 E HN 0.082 nan 8.360 nan 0.000 0.396 114 T N 3.348 117.807 114.554 -0.157 0.000 2.797 114 T HA 0.312 4.662 4.350 -0.001 0.000 0.279 114 T C 0.253 174.892 174.700 -0.102 0.000 0.991 114 T CA -0.640 61.333 62.100 -0.212 0.000 0.979 114 T CB 0.584 69.153 68.868 -0.497 0.000 0.943 114 T HN 0.260 nan 8.240 nan 0.000 0.444 115 L N 3.099 124.324 121.223 0.003 0.000 2.461 115 L HA 0.223 4.563 4.340 -0.001 0.000 0.272 115 L C 1.006 177.931 176.870 0.092 0.000 1.197 115 L CA -0.465 54.410 54.840 0.059 0.000 0.836 115 L CB 0.393 42.510 42.059 0.097 0.000 1.105 115 L HN 0.343 nan 8.230 nan 0.000 0.477 116 K N 2.662 123.100 120.400 0.064 0.000 2.295 116 K HA 0.104 4.423 4.320 -0.001 0.000 0.270 116 K C 1.039 177.686 176.600 0.078 0.000 1.011 116 K CA 0.069 56.400 56.287 0.074 0.000 0.953 116 K CB 0.926 33.452 32.500 0.043 0.000 0.956 116 K HN 0.495 nan 8.250 nan 0.000 0.477 117 I N 1.576 122.189 120.570 0.071 0.000 2.394 117 I HA -0.285 3.885 4.170 -0.001 0.000 0.251 117 I C 1.921 178.023 176.117 -0.024 0.000 1.136 117 I CA 1.218 62.498 61.300 -0.033 0.000 1.425 117 I CB -0.172 37.795 38.000 -0.055 0.000 1.079 117 I HN 0.652 nan 8.210 nan 0.000 0.425 118 D N 1.360 121.806 120.400 0.077 0.000 2.219 118 D HA -0.185 4.455 4.640 -0.001 0.000 0.205 118 D C 2.026 178.384 176.300 0.097 0.000 0.970 118 D CA 1.307 55.386 54.000 0.132 0.000 0.851 118 D CB -0.396 40.458 40.800 0.091 0.000 0.943 118 D HN 0.383 nan 8.370 nan 0.000 0.488 119 I N 0.282 120.885 120.570 0.055 0.000 2.286 119 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 119 I C 2.602 178.737 176.117 0.030 0.000 1.104 119 I CA 0.433 61.761 61.300 0.046 0.000 1.397 119 I CB -0.108 37.917 38.000 0.041 0.000 1.072 119 I HN -0.056 nan 8.210 nan 0.000 0.417 120 L N -0.050 121.163 121.223 -0.017 0.000 2.131 120 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 120 L C 2.590 179.412 176.870 -0.080 0.000 1.092 120 L CA 1.081 55.880 54.840 -0.070 0.000 0.759 120 L CB -0.884 41.083 42.059 -0.154 0.000 0.903 120 L HN 0.360 nan 8.230 nan 0.000 0.435 121 H N 0.278 119.348 119.070 -0.001 0.000 2.489 121 H HA -0.104 4.452 4.556 -0.001 0.000 0.293 121 H C 1.800 177.130 175.328 0.004 0.000 1.066 121 H CA 1.100 57.145 56.048 -0.005 0.000 1.305 121 H CB 0.132 29.888 29.762 -0.010 0.000 1.386 121 H HN 0.318 nan 8.280 nan 0.000 0.551 122 K N 0.438 120.905 120.400 0.113 0.000 2.374 122 K HA 0.037 4.356 4.320 -0.001 0.000 0.196 122 K C 0.800 177.432 176.600 0.053 0.000 1.023 122 K CA -0.160 56.171 56.287 0.073 0.000 1.103 122 K CB 0.689 33.224 32.500 0.059 0.000 0.848 122 K HN 0.164 nan 8.250 nan 0.000 0.528 123 Q N 0.709 120.538 119.800 0.048 0.000 2.306 123 Q HA 0.355 4.694 4.340 -0.001 0.000 0.241 123 Q C -0.785 175.240 176.000 0.042 0.000 0.948 123 Q CA -0.484 55.344 55.803 0.041 0.000 0.886 123 Q CB 1.099 29.858 28.738 0.036 0.000 1.227 123 Q HN 0.204 nan 8.270 nan 0.000 0.457 124 A N 2.743 125.588 122.820 0.041 0.000 2.477 124 A HA 0.180 4.500 4.320 -0.001 0.000 0.246 124 A C 0.085 177.694 177.584 0.042 0.000 1.078 124 A CA 0.048 52.109 52.037 0.040 0.000 0.770 124 A CB 0.437 19.461 19.000 0.040 0.000 1.011 124 A HN 0.741 nan 8.150 nan 0.000 0.494 125 S N 1.227 116.951 115.700 0.039 0.000 2.563 125 S HA 0.406 4.876 4.470 -0.001 0.000 0.284 125 S C 1.539 176.165 174.600 0.044 0.000 1.331 125 S CA 1.219 59.443 58.200 0.039 0.000 1.047 125 S CB 0.077 63.298 63.200 0.035 0.000 0.859 125 S HN 2.412 nan 8.310 nan 0.000 0.514 126 G N 3.989 112.817 108.800 0.047 0.000 2.217 126 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 126 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 126 G C 0.136 175.078 174.900 0.070 0.000 0.990 126 G CA -0.030 45.103 45.100 0.055 0.000 0.627 126 G HN 0.698 nan 8.290 nan 0.000 0.522 127 N N 0.844 119.586 118.700 0.070 0.000 2.453 127 N HA 0.360 5.100 4.740 -0.001 0.000 0.253 127 N C 0.441 176.010 175.510 0.099 0.000 1.252 127 N CA 0.117 53.219 53.050 0.086 0.000 0.917 127 N CB 0.672 39.207 38.487 0.080 0.000 1.117 127 N HN 0.173 nan 8.380 nan 0.000 0.442 128 I N 1.744 122.391 120.570 0.128 0.000 2.440 128 I HA 0.267 4.437 4.170 -0.001 0.000 0.294 128 I C 0.123 176.347 176.117 0.179 0.000 0.995 128 I CA -0.515 60.872 61.300 0.146 0.000 1.306 128 I CB 1.362 39.475 38.000 0.187 0.000 1.407 128 I HN 0.035 nan 8.210 nan 0.000 0.501 129 V N 7.170 127.163 119.914 0.132 0.000 2.638 129 V HA 0.429 4.549 4.120 -0.001 0.000 0.306 129 V C -1.025 175.104 176.094 0.059 0.000 1.052 129 V CA -0.678 61.712 62.300 0.151 0.000 0.885 129 V CB 1.985 33.863 31.823 0.092 0.000 0.999 129 V HN 0.496 nan 8.190 nan 0.000 0.424 130 Y N 1.989 122.288 120.300 -0.002 0.000 2.485 130 Y HA 0.901 5.450 4.550 -0.001 0.000 0.345 130 Y C 0.658 176.505 175.900 -0.087 0.000 0.998 130 Y CA -0.202 57.815 58.100 -0.139 0.000 1.059 130 Y CB 2.711 40.951 38.460 -0.367 0.000 1.234 130 Y HN 0.882 nan 8.280 nan 0.000 0.461 131 G N 0.124 108.881 108.800 -0.072 0.000 2.313 131 G HA2 0.396 4.356 3.960 -0.001 0.000 0.296 131 G HA3 0.396 4.356 3.960 -0.001 0.000 0.296 131 G C -2.456 172.101 174.900 -0.571 0.000 1.356 131 G CA -0.854 44.042 45.100 -0.339 0.000 0.833 131 G HN 0.431 nan 8.290 nan 0.000 0.552 132 V N 0.697 120.126 119.914 -0.809 0.000 2.417 132 V HA 0.827 4.947 4.120 -0.001 0.000 0.291 132 V C -0.636 174.974 176.094 -0.806 0.000 1.024 132 V CA -0.236 61.716 62.300 -0.580 0.000 0.861 132 V CB 0.547 32.160 31.823 -0.351 0.000 0.985 132 V HN 0.591 nan 8.190 nan 0.000 0.436 136 H N 3.598 122.684 119.070 0.026 0.000 2.486 136 H HA 0.309 4.864 4.556 -0.000 0.000 0.287 136 H C -0.167 175.171 175.328 0.017 0.000 1.010 136 H CA 0.771 56.830 56.048 0.018 0.000 1.324 136 H CB 0.734 30.504 29.762 0.014 0.000 1.446 136 H HN 0.561 nan 8.280 nan 0.000 0.537 137 K N 0.355 120.739 120.400 -0.026 0.000 2.598 137 K HA 0.185 4.505 4.320 -0.001 0.000 0.271 137 K C -1.844 174.754 176.600 -0.004 0.000 0.947 137 K CA -0.680 55.559 56.287 -0.080 0.000 0.854 137 K CB 2.615 35.065 32.500 -0.082 0.000 1.401 137 K HN 0.129 nan 8.250 nan 0.000 0.415 138 K N 1.754 122.129 120.400 -0.042 0.000 2.427 138 K HA 0.465 4.785 4.320 -0.001 0.000 0.252 138 K C -1.703 174.825 176.600 -0.119 0.000 0.931 138 K CA -0.400 55.829 56.287 -0.096 0.000 0.793 138 K CB 2.172 34.634 32.500 -0.062 0.000 1.211 138 K HN 0.517 nan 8.250 nan 0.000 0.426 139 T N 2.688 117.142 114.554 -0.167 0.000 2.890 139 T HA 0.282 4.632 4.350 -0.001 0.000 0.295 139 T C -1.082 173.539 174.700 -0.132 0.000 0.993 139 T CA -0.598 61.433 62.100 -0.115 0.000 0.979 139 T CB 1.315 70.139 68.868 -0.074 0.000 0.967 139 T HN 0.286 nan 8.240 nan 0.000 0.441 140 V N 5.437 125.298 119.914 -0.087 0.000 2.407 140 V HA 0.450 4.570 4.120 -0.001 0.000 0.278 140 V C 0.137 176.247 176.094 0.026 0.000 1.037 140 V CA -0.791 61.486 62.300 -0.039 0.000 0.900 140 V CB 1.052 32.840 31.823 -0.058 0.000 0.983 140 V HN 0.766 nan 8.190 nan 0.000 0.459 141 N N 2.661 121.413 118.700 0.087 0.000 2.813 141 N HA 0.257 4.997 4.740 -0.001 0.000 0.320 141 N C 0.962 176.528 175.510 0.094 0.000 1.315 141 N CA -0.748 52.338 53.050 0.059 0.000 0.871 141 N CB 0.868 39.361 38.487 0.010 0.000 1.241 141 N HN 0.654 nan 8.380 nan 0.000 0.602 142 Q N 0.373 120.185 119.800 0.020 0.000 2.061 142 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 142 Q C 0.386 176.319 176.000 -0.111 0.000 0.984 142 Q CA 1.957 57.762 55.803 0.002 0.000 0.846 142 Q CB 0.153 28.881 28.738 -0.015 0.000 0.902 142 Q HN 0.412 nan 8.270 nan 0.000 0.421 143 K N -0.942 119.298 120.400 -0.267 0.000 2.491 143 K HA 0.114 4.434 4.320 -0.001 0.000 0.211 143 K C -0.245 175.922 176.600 -0.722 0.000 1.210 143 K CA 0.490 56.459 56.287 -0.530 0.000 1.003 143 K CB 1.623 33.983 32.500 -0.234 0.000 1.009 143 K HN 0.222 nan 8.250 nan 0.000 0.577 144 T N -1.134 113.200 114.554 -0.366 0.000 2.887 144 T HA 0.485 4.835 4.350 -0.001 0.000 0.288 144 T C -0.255 174.510 174.700 0.108 0.000 1.021 144 T CA -0.648 61.392 62.100 -0.099 0.000 1.000 144 T CB 2.212 71.057 68.868 -0.038 0.000 1.034 144 T HN -0.218 nan 8.240 nan 0.000 0.467 145 T N 3.444 118.096 114.554 0.163 0.000 2.824 145 T HA 0.521 4.871 4.350 -0.001 0.000 0.282 145 T C -0.356 174.201 174.700 -0.238 0.000 0.993 145 T CA -0.755 61.291 62.100 -0.090 0.000 0.967 145 T CB 0.688 69.388 68.868 -0.280 0.000 0.960 145 T HN 0.572 nan 8.240 nan 0.000 0.441 146 I N 3.991 124.407 120.570 -0.256 0.000 2.304 146 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 146 I C -0.699 175.254 176.117 -0.273 0.000 1.018 146 I CA -0.920 60.281 61.300 -0.166 0.000 1.260 146 I CB 0.124 38.086 38.000 -0.062 0.000 1.390 146 I HN 0.650 nan 8.210 nan 0.000 0.475 147 Y N 4.307 124.604 120.300 -0.005 0.000 2.353 147 Y HA 0.338 4.888 4.550 -0.001 0.000 0.340 147 Y C 0.589 176.463 175.900 -0.043 0.000 0.972 147 Y CA -0.685 57.397 58.100 -0.030 0.000 1.157 147 Y CB 0.936 39.359 38.460 -0.062 0.000 1.157 147 Y HN 0.480 nan 8.280 nan 0.000 0.495 148 E N 5.325 125.594 120.200 0.115 0.000 2.130 148 E HA 0.375 4.725 4.350 -0.001 0.000 0.284 148 E C -0.505 176.150 176.600 0.091 0.000 1.018 148 E CA -0.496 55.956 56.400 0.087 0.000 0.817 148 E CB 0.984 30.761 29.700 0.130 0.000 1.078 148 E HN 0.602 nan 8.360 nan 0.000 0.396 149 I N -0.256 120.317 120.570 0.006 0.000 2.707 149 I HA 0.556 4.725 4.170 -0.001 0.000 0.309 149 I C -0.504 175.608 176.117 -0.009 0.000 1.001 149 I CA -0.900 60.391 61.300 -0.015 0.000 1.129 149 I CB 1.622 39.523 38.000 -0.165 0.000 1.308 149 I HN 0.393 nan 8.210 nan 0.000 0.466 150 Q N 2.456 122.284 119.800 0.045 0.000 2.353 150 Q HA 0.381 4.720 4.340 -0.001 0.000 0.275 150 Q C -2.069 173.974 176.000 0.072 0.000 1.029 150 Q CA -0.615 55.207 55.803 0.031 0.000 0.848 150 Q CB 2.601 31.340 28.738 0.003 0.000 1.390 150 Q HN 0.943 nan 8.270 nan 0.000 0.401 151 D N 0.275 120.710 120.400 0.059 0.000 2.758 151 D HA 0.173 4.813 4.640 -0.001 0.000 0.279 151 D C 0.308 176.623 176.300 0.026 0.000 1.111 151 D CA -0.328 53.705 54.000 0.054 0.000 1.109 151 D CB 0.155 41.002 40.800 0.078 0.000 1.428 151 D HN 0.570 nan 8.370 nan 0.000 0.586 152 D N -0.744 119.667 120.400 0.019 0.000 2.309 152 D HA -0.148 4.491 4.640 -0.001 0.000 0.212 152 D C 1.179 177.486 176.300 0.012 0.000 0.968 152 D CA 0.938 54.944 54.000 0.011 0.000 0.882 152 D CB -0.068 40.736 40.800 0.006 0.000 0.918 152 D HN 0.368 nan 8.370 nan 0.000 0.503 153 R N -0.914 119.600 120.500 0.023 0.000 2.404 153 R HA 0.459 4.799 4.340 -0.001 0.000 0.237 153 R C 0.717 177.042 176.300 0.042 0.000 0.907 153 R CA 0.414 56.532 56.100 0.029 0.000 1.063 153 R CB 1.368 31.689 30.300 0.034 0.000 1.134 153 R HN 0.242 nan 8.270 nan 0.000 0.529 154 G N 0.092 108.917 108.800 0.042 0.000 2.320 154 G HA2 0.201 4.161 3.960 -0.001 0.000 0.296 154 G HA3 0.201 4.161 3.960 -0.001 0.000 0.296 154 G C -1.951 172.971 174.900 0.037 0.000 1.306 154 G CA -0.657 44.480 45.100 0.061 0.000 0.836 154 G HN -0.031 nan 8.290 nan 0.000 0.517 158 V N 1.280 121.198 119.914 0.007 0.000 2.409 158 V HA 0.487 4.607 4.120 -0.001 0.000 0.291 158 V C -0.124 176.092 176.094 0.203 0.000 1.020 158 V CA -0.757 61.562 62.300 0.031 0.000 0.848 158 V CB 1.890 33.640 31.823 -0.121 0.000 0.990 158 V HN 0.392 nan 8.190 nan 0.000 0.430 159 V N 4.317 124.363 119.914 0.220 0.000 2.333 159 V HA 0.628 4.747 4.120 -0.001 0.000 0.274 159 V C 0.804 177.077 176.094 0.299 0.000 1.028 159 V CA -0.255 62.168 62.300 0.204 0.000 0.851 159 V CB 1.393 33.285 31.823 0.116 0.000 1.000 159 V HN 0.942 nan 8.190 nan 0.000 0.456 160 G N 3.330 112.342 108.800 0.353 0.000 2.335 160 G HA2 0.654 4.614 3.960 -0.001 0.000 0.316 160 G HA3 0.654 4.614 3.960 -0.001 0.000 0.316 160 G C -0.081 174.968 174.900 0.247 0.000 1.129 160 G CA -0.160 45.175 45.100 0.392 0.000 0.899 160 G HN 0.742 nan 8.290 nan 0.000 0.448 161 T N -0.789 113.864 114.554 0.165 0.000 2.907 161 T HA 0.812 5.162 4.350 -0.001 0.000 0.290 161 T C 1.058 175.841 174.700 0.137 0.000 1.066 161 T CA 0.420 62.580 62.100 0.099 0.000 1.012 161 T CB 1.538 70.417 68.868 0.018 0.000 1.184 161 T HN 2.150 nan 8.240 nan 0.000 0.522 162 G N 1.812 110.687 108.800 0.126 0.000 2.622 162 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.307 162 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.307 162 G C 1.088 176.116 174.900 0.214 0.000 1.226 162 G CA 0.983 46.175 45.100 0.154 0.000 0.997 162 G HN 1.265 nan 8.290 nan 0.000 0.551 163 Q N 0.082 120.017 119.800 0.224 0.000 2.364 163 Q HA -0.030 4.310 4.340 -0.001 0.000 0.207 163 Q C 2.350 178.485 176.000 0.225 0.000 0.970 163 Q CA 2.337 58.294 55.803 0.256 0.000 0.888 163 Q CB -0.661 28.289 28.738 0.353 0.000 0.951 163 Q HN 0.683 nan 8.270 nan 0.000 0.469 164 C N 1.183 120.610 119.300 0.211 0.000 2.697 164 C HA 0.201 4.661 4.460 -0.001 0.000 0.267 164 C C 0.696 175.894 174.990 0.345 0.000 1.278 164 C CA -0.552 58.603 59.018 0.228 0.000 1.708 164 C CB -1.839 26.034 27.740 0.222 0.000 1.860 164 C HN 0.490 nan 8.230 nan 0.000 0.589 165 H N 1.427 120.611 119.070 0.191 0.000 2.527 165 H HA 0.333 4.889 4.556 -0.001 0.000 0.321 165 H C 0.547 175.963 175.328 0.147 0.000 1.087 165 H CA 0.441 56.584 56.048 0.158 0.000 1.337 165 H CB 0.182 30.002 29.762 0.097 0.000 1.440 165 H HN 0.113 nan 8.280 nan 0.000 0.490 166 N N 3.298 121.811 118.700 -0.311 0.000 2.756 166 N HA -0.207 4.533 4.740 -0.001 0.000 0.248 166 N C -1.173 174.305 175.510 -0.054 0.000 1.062 166 N CA 0.677 53.530 53.050 -0.329 0.000 0.696 166 N CB -1.492 36.616 38.487 -0.631 0.000 0.946 166 N HN 0.673 nan 8.380 nan 0.000 0.548 167 I N 0.899 121.540 120.570 0.117 0.000 2.496 167 I HA 0.181 4.351 4.170 -0.001 0.000 0.285 167 I C -1.586 174.581 176.117 0.082 0.000 1.080 167 I CA -1.717 59.640 61.300 0.095 0.000 1.404 167 I CB 0.719 38.759 38.000 0.066 0.000 1.403 167 I HN 0.084 nan 8.210 nan 0.000 0.539 168 P HA 0.107 nan 4.420 nan 0.000 0.271 168 P C -1.116 176.203 177.300 0.032 0.000 1.233 168 P CA -0.178 62.940 63.100 0.030 0.000 0.764 168 P CB 0.272 31.985 31.700 0.021 0.000 0.825 169 C N 1.484 120.809 119.300 0.041 0.000 3.275 169 C HA 0.797 5.257 4.460 -0.001 0.000 0.340 169 C C -1.174 173.835 174.990 0.032 0.000 1.366 169 C CA -0.929 58.109 59.018 0.034 0.000 1.227 169 C CB 1.974 29.739 27.740 0.042 0.000 1.512 169 C HN 0.681 nan 8.230 nan 0.000 0.461 170 E N -0.047 120.165 120.200 0.020 0.000 2.393 170 E HA 0.457 4.807 4.350 -0.001 0.000 0.273 170 E C -1.172 175.431 176.600 0.005 0.000 0.918 170 E CA -0.421 55.984 56.400 0.008 0.000 0.773 170 E CB 1.490 31.190 29.700 -0.000 0.000 1.275 170 E HN 0.756 nan 8.360 nan 0.000 0.451 171 E N 0.117 120.310 120.200 -0.013 0.000 2.765 171 E HA 0.095 4.445 4.350 -0.001 0.000 0.256 171 E C 0.659 177.255 176.600 -0.006 0.000 0.935 171 E CA 1.737 58.122 56.400 -0.024 0.000 0.954 171 E CB 0.025 29.684 29.700 -0.068 0.000 0.908 171 E HN 0.880 nan 8.360 nan 0.000 0.500 172 G N 3.302 112.108 108.800 0.010 0.000 2.213 172 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 172 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 172 G C -0.060 174.845 174.900 0.009 0.000 0.991 172 G CA -0.079 45.029 45.100 0.014 0.000 0.629 172 G HN 0.559 nan 8.290 nan 0.000 0.517 173 D N 1.315 121.719 120.400 0.006 0.000 2.362 173 D HA 0.440 5.080 4.640 -0.001 0.000 0.242 173 D C 0.693 176.988 176.300 -0.008 0.000 1.132 173 D CA 0.241 54.239 54.000 -0.003 0.000 0.907 173 D CB 0.643 41.440 40.800 -0.005 0.000 1.195 173 D HN 0.322 nan 8.370 nan 0.000 0.429 174 K N 1.245 121.631 120.400 -0.023 0.000 2.201 174 K HA 0.347 4.667 4.320 -0.001 0.000 0.278 174 K C -0.646 175.915 176.600 -0.066 0.000 1.027 174 K CA -0.781 55.481 56.287 -0.040 0.000 0.909 174 K CB 1.093 33.560 32.500 -0.054 0.000 1.062 174 K HN 0.115 nan 8.250 nan 0.000 0.465 175 L N 3.347 124.521 121.223 -0.080 0.000 2.287 175 L HA 0.202 4.541 4.340 -0.001 0.000 0.287 175 L C -0.221 176.549 176.870 -0.166 0.000 1.022 175 L CA -0.030 54.723 54.840 -0.145 0.000 0.814 175 L CB 1.523 43.464 42.059 -0.198 0.000 1.217 175 L HN 0.463 nan 8.230 nan 0.000 0.420 176 Q N 4.885 124.565 119.800 -0.200 0.000 2.303 176 Q HA 0.566 4.905 4.340 -0.001 0.000 0.257 176 Q C -1.146 174.592 176.000 -0.437 0.000 0.941 176 Q CA -0.417 55.194 55.803 -0.319 0.000 0.931 176 Q CB 1.917 30.500 28.738 -0.258 0.000 1.215 176 Q HN 0.491 nan 8.270 nan 0.000 0.437 177 L N 3.365 124.275 121.223 -0.521 0.000 2.307 177 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 177 L C -0.867 175.663 176.870 -0.568 0.000 1.023 177 L CA -0.646 53.928 54.840 -0.442 0.000 0.810 177 L CB 0.716 42.440 42.059 -0.558 0.000 1.231 177 L HN 0.542 nan 8.230 nan 0.000 0.423 178 F N 1.365 121.277 119.950 -0.063 0.000 2.477 178 F HA 0.328 4.855 4.527 -0.000 0.000 0.335 178 F C 0.596 175.985 175.800 -0.685 0.000 1.130 178 F CA -0.727 56.969 58.000 -0.506 0.000 0.948 178 F CB 1.542 40.239 39.000 -0.505 0.000 1.154 178 F HN 0.556 nan 8.300 nan 0.000 0.439 179 C N 3.605 122.111 119.300 -1.322 0.000 4.533 179 C HA -0.237 4.222 4.460 -0.001 0.000 0.304 179 C C -0.249 174.567 174.990 -0.290 0.000 1.316 179 C CA -0.809 57.782 59.018 -0.712 0.000 2.053 179 C CB -2.768 24.835 27.740 -0.228 0.000 1.242 179 C HN 0.671 nan 8.230 nan 0.000 0.758 180 F N 0.591 120.356 119.950 -0.308 0.000 2.379 180 F HA 0.577 5.104 4.527 -0.000 0.000 0.332 180 F C 0.622 176.375 175.800 -0.078 0.000 1.096 180 F CA -0.349 57.564 58.000 -0.145 0.000 1.105 180 F CB 0.601 39.510 39.000 -0.152 0.000 1.189 180 F HN 0.246 nan 8.300 nan 0.000 0.515 181 R N 2.953 123.497 120.500 0.073 0.000 2.265 181 R HA 0.457 4.797 4.340 -0.001 0.000 0.319 181 R C -1.503 174.843 176.300 0.078 0.000 1.006 181 R CA -0.566 55.572 56.100 0.063 0.000 0.880 181 R CB 0.673 30.991 30.300 0.030 0.000 1.077 181 R HN 0.672 nan 8.270 nan 0.000 0.454 182 L N 4.192 125.453 121.223 0.064 0.000 2.319 182 L HA 0.485 4.825 4.340 -0.001 0.000 0.280 182 L C -0.552 176.342 176.870 0.040 0.000 1.099 182 L CA 0.184 55.049 54.840 0.042 0.000 0.828 182 L CB 0.457 42.535 42.059 0.031 0.000 1.150 182 L HN 0.617 nan 8.230 nan 0.000 0.442 183 R N 3.066 123.587 120.500 0.035 0.000 2.837 183 R HA 0.525 4.865 4.340 -0.001 0.000 0.271 183 R C -1.308 175.013 176.300 0.036 0.000 0.993 183 R CA -0.798 55.323 56.100 0.035 0.000 0.931 183 R CB 1.658 31.978 30.300 0.034 0.000 1.206 183 R HN 0.470 nan 8.270 nan 0.000 0.474 184 K N 1.623 122.044 120.400 0.035 0.000 2.240 184 K HA 0.371 4.691 4.320 -0.001 0.000 0.271 184 K C -0.604 176.015 176.600 0.031 0.000 1.018 184 K CA -0.730 55.580 56.287 0.038 0.000 0.874 184 K CB 1.319 33.840 32.500 0.035 0.000 1.098 184 K HN -0.022 nan 8.250 nan 0.000 0.458 185 K N 3.738 124.158 120.400 0.034 0.000 2.425 185 K HA 0.199 4.518 4.320 -0.001 0.000 0.259 185 K C -0.127 176.482 176.600 0.016 0.000 0.978 185 K CA -0.113 56.188 56.287 0.023 0.000 0.883 185 K CB 0.629 33.144 32.500 0.025 0.000 1.110 185 K HN 0.640 nan 8.250 nan 0.000 0.436 186 N N 0.946 119.652 118.700 0.010 0.000 1.518 186 N HA -0.302 4.438 4.740 -0.001 0.000 0.146 186 N C 0.126 175.638 175.510 0.002 0.000 0.621 186 N CA 1.589 54.641 53.050 0.003 0.000 1.108 186 N CB -0.709 37.775 38.487 -0.004 0.000 1.310 186 N HN 0.688 nan 8.380 nan 0.000 0.457 190 K N 0.976 121.389 120.400 0.021 0.000 2.477 190 K HA 0.661 4.981 4.320 -0.001 0.000 0.255 190 K C -1.483 175.112 176.600 -0.009 0.000 0.952 190 K CA -0.757 55.530 56.287 -0.000 0.000 0.826 190 K CB 1.772 34.289 32.500 0.029 0.000 1.331 190 K HN 0.454 nan 8.250 nan 0.000 0.437 191 L N 3.573 124.785 121.223 -0.018 0.000 2.296 191 L HA 0.504 4.844 4.340 -0.001 0.000 0.286 191 L C -0.605 176.386 176.870 0.202 0.000 1.023 191 L CA -0.999 53.874 54.840 0.055 0.000 0.812 191 L CB 0.973 42.982 42.059 -0.084 0.000 1.223 191 L HN 0.361 nan 8.230 nan 0.000 0.421 192 I N 2.023 122.728 120.570 0.225 0.000 2.433 192 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 192 I C 0.468 176.608 176.117 0.040 0.000 1.001 192 I CA -0.382 61.014 61.300 0.160 0.000 1.119 192 I CB 1.866 39.903 38.000 0.062 0.000 1.289 192 I HN 0.606 nan 8.210 nan 0.000 0.438 193 S N 5.620 121.272 115.700 -0.080 0.000 2.580 193 S HA 0.466 4.936 4.470 -0.001 0.000 0.274 193 S C -0.180 174.253 174.600 -0.278 0.000 1.329 193 S CA -0.418 57.446 58.200 -0.560 0.000 1.036 193 S CB 1.651 64.605 63.200 -0.410 0.000 0.919 193 S HN 0.630 nan 8.310 nan 0.000 0.515 197 S N 1.056 116.813 115.700 0.095 0.000 2.593 197 S HA 0.379 4.849 4.470 -0.001 0.000 0.269 197 S C -0.678 173.950 174.600 0.047 0.000 1.334 197 S CA -0.015 58.126 58.200 -0.098 0.000 1.015 197 S CB 1.124 63.877 63.200 -0.746 0.000 0.912 197 S HN 0.262 nan 8.310 nan 0.000 0.541 198 F N 0.842 120.721 119.950 -0.119 0.000 2.641 198 F HA 0.595 5.121 4.527 -0.000 0.000 0.308 198 F C -1.755 174.160 175.800 0.192 0.000 1.105 198 F CA -1.241 56.629 58.000 -0.217 0.000 0.964 198 F CB 0.953 39.567 39.000 -0.644 0.000 1.294 198 F HN 0.421 nan 8.300 nan 0.000 0.442 199 I N 4.945 125.154 120.570 -0.602 0.000 2.465 199 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 199 I C -1.052 174.544 176.117 -0.869 0.000 1.014 199 I CA -0.729 60.271 61.300 -0.501 0.000 1.093 199 I CB 2.020 39.800 38.000 -0.368 0.000 1.267 199 I HN 0.426 nan 8.210 nan 0.000 0.431 200 Q N 6.130 125.668 119.800 -0.436 0.000 2.333 200 Q HA 0.527 4.867 4.340 -0.001 0.000 0.267 200 Q C -0.555 175.371 176.000 -0.123 0.000 1.012 200 Q CA -0.857 54.803 55.803 -0.239 0.000 0.824 200 Q CB 3.458 32.235 28.738 0.065 0.000 1.290 200 Q HN 0.687 nan 8.270 nan 0.000 0.449 201 I N -0.468 120.048 120.570 -0.090 0.000 2.416 201 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 201 I C -0.026 176.079 176.117 -0.019 0.000 1.051 201 I CA -0.325 60.939 61.300 -0.060 0.000 1.375 201 I CB 0.681 38.654 38.000 -0.046 0.000 1.407 201 I HN 0.396 nan 8.210 nan 0.000 0.516 202 K N 0.000 120.385 120.400 -0.024 0.000 2.780 202 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 202 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 202 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543