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 3cxn_1_C DATA FIRST_RESID 25 DATA SEQUENCE NNAHVDNEFL ILQVNDAVFP IGSXXXXXGL ETYIQQKKVT NKESALEYLK DATA SEQUENCE ANLSSQFLYT EXLSLKLTYE SALQQDLKKI LGVEEVIXLS TSPXELRLAN DATA SEQUENCE QKLGNRFIKT LQAXNELDXG EFFNAYAQKT KDPTHATSYG VFAASLGIEL DATA SEQUENCE KKALRHYLYA QTSNXVINCV KSVPLSQNDG QKILLSLQSP FNQLIEKTLE DATA SEQUENCE LDESHLCTA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.566 175.510 0.093 0.000 1.280 25 N CA 0.000 53.091 53.050 0.069 0.000 0.885 25 N CB 0.000 38.519 38.487 0.054 0.000 1.341 26 N N 0.553 119.253 118.700 0.001 0.000 2.275 26 N HA 0.352 5.093 4.740 0.002 0.000 0.236 26 N C 0.993 176.402 175.510 -0.168 0.000 1.154 26 N CA 0.374 53.331 53.050 -0.155 0.000 0.866 26 N CB 0.682 39.077 38.487 -0.153 0.000 1.093 26 N HN 0.259 nan 8.380 nan 0.000 0.515 27 A N 0.402 123.223 122.820 0.001 0.000 2.024 27 A HA -0.212 4.109 4.320 0.002 0.000 0.220 27 A C 1.572 179.177 177.584 0.035 0.000 1.164 27 A CA 1.511 53.564 52.037 0.027 0.000 0.643 27 A CB -0.757 18.287 19.000 0.073 0.000 0.806 27 A HN 0.624 nan 8.150 nan 0.000 0.451 28 H N -2.977 116.100 119.070 0.012 0.000 2.553 28 H HA 0.494 5.051 4.556 0.001 0.000 0.265 28 H C -0.082 175.260 175.328 0.024 0.000 0.964 28 H CA 0.175 56.232 56.048 0.015 0.000 1.156 28 H CB -0.298 29.469 29.762 0.009 0.000 1.411 28 H HN 0.110 nan 8.280 nan 0.000 0.558 29 V N 1.745 121.390 119.914 -0.448 0.000 2.465 29 V HA 0.116 4.237 4.120 0.002 0.000 0.279 29 V C -0.238 175.806 176.094 -0.083 0.000 1.045 29 V CA -0.706 61.436 62.300 -0.264 0.000 0.938 29 V CB 1.457 33.086 31.823 -0.323 0.000 0.986 29 V HN 0.397 nan 8.190 nan 0.000 0.467 30 D N 3.645 124.059 120.400 0.024 0.000 2.440 30 D HA 0.259 4.900 4.640 0.002 0.000 0.239 30 D C 0.761 177.099 176.300 0.062 0.000 1.084 30 D CA -0.458 53.591 54.000 0.082 0.000 0.843 30 D CB 1.199 42.152 40.800 0.254 0.000 1.097 30 D HN 0.368 nan 8.370 nan 0.000 0.531 31 N N 2.477 121.164 118.700 -0.022 0.000 2.272 31 N HA -0.137 4.604 4.740 0.002 0.000 0.185 31 N C 1.170 176.635 175.510 -0.076 0.000 1.014 31 N CA 0.687 53.702 53.050 -0.058 0.000 0.870 31 N CB 0.253 38.674 38.487 -0.109 0.000 0.975 31 N HN 0.591 nan 8.380 nan 0.000 0.433 32 E N -0.419 119.709 120.200 -0.119 0.000 2.153 32 E HA -0.097 4.254 4.350 0.002 0.000 0.194 32 E C 1.329 177.736 176.600 -0.322 0.000 0.988 32 E CA 0.765 57.013 56.400 -0.254 0.000 0.811 32 E CB -0.185 29.301 29.700 -0.358 0.000 0.746 32 E HN 0.413 nan 8.360 nan 0.000 0.466 33 F N 0.093 120.039 119.950 -0.007 0.000 2.317 33 F HA -0.000 4.528 4.527 0.002 0.000 0.293 33 F C 2.182 177.992 175.800 0.017 0.000 1.085 33 F CA 0.063 58.071 58.000 0.013 0.000 1.390 33 F CB -0.447 38.564 39.000 0.019 0.000 1.077 33 F HN -0.021 nan 8.300 nan 0.000 0.517 34 L N 0.382 121.713 121.223 0.179 0.000 2.079 34 L HA -0.169 4.172 4.340 0.002 0.000 0.210 34 L C 2.159 179.102 176.870 0.121 0.000 1.081 34 L CA 1.496 56.417 54.840 0.136 0.000 0.752 34 L CB -0.705 41.425 42.059 0.117 0.000 0.896 34 L HN 0.216 nan 8.230 nan 0.000 0.433 35 I N -1.436 119.173 120.570 0.066 0.000 2.361 35 I HA -0.307 3.864 4.170 0.002 0.000 0.251 35 I C 2.115 178.266 176.117 0.057 0.000 1.133 35 I CA 1.159 62.482 61.300 0.038 0.000 1.413 35 I CB 0.083 37.972 38.000 -0.184 0.000 1.073 35 I HN 0.287 nan 8.210 nan 0.000 0.424 36 L N -0.026 121.242 121.223 0.075 0.000 2.056 36 L HA -0.231 4.110 4.340 0.002 0.000 0.207 36 L C 2.595 179.543 176.870 0.131 0.000 1.078 36 L CA 1.337 56.270 54.840 0.156 0.000 0.749 36 L CB -0.776 41.388 42.059 0.175 0.000 0.901 36 L HN 0.348 nan 8.230 nan 0.000 0.433 37 Q N 0.365 120.227 119.800 0.104 0.000 2.050 37 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 37 Q C 2.237 178.163 176.000 -0.123 0.000 0.980 37 Q CA 2.455 58.299 55.803 0.068 0.000 0.840 37 Q CB -0.017 28.776 28.738 0.091 0.000 0.898 37 Q HN 0.507 nan 8.270 nan 0.000 0.424 38 V N -1.404 118.309 119.914 -0.336 0.000 2.970 38 V HA -0.037 4.084 4.120 0.002 0.000 0.260 38 V C 1.225 177.129 176.094 -0.316 0.000 1.100 38 V CA 1.625 63.366 62.300 -0.931 0.000 1.122 38 V CB -0.384 30.951 31.823 -0.814 0.000 0.721 38 V HN 0.307 nan 8.190 nan 0.000 0.483 39 N N 0.479 119.184 118.700 0.010 0.000 2.280 39 N HA 0.068 4.809 4.740 0.002 0.000 0.192 39 N C 0.389 175.982 175.510 0.137 0.000 1.109 39 N CA 0.240 53.365 53.050 0.125 0.000 0.855 39 N CB 0.003 38.608 38.487 0.197 0.000 0.974 39 N HN 0.583 nan 8.380 nan 0.000 0.482 40 D N 0.639 121.125 120.400 0.142 0.000 2.414 40 D HA 0.101 4.742 4.640 0.002 0.000 0.242 40 D C 0.978 177.389 176.300 0.185 0.000 1.129 40 D CA -0.088 54.011 54.000 0.166 0.000 0.885 40 D CB 1.436 42.340 40.800 0.173 0.000 1.198 40 D HN 0.113 nan 8.370 nan 0.000 0.437 41 A N 3.199 126.104 122.820 0.141 0.000 2.076 41 A HA -0.145 4.176 4.320 0.002 0.000 0.220 41 A C 2.063 179.725 177.584 0.130 0.000 1.160 41 A CA 1.762 53.871 52.037 0.120 0.000 0.653 41 A CB -0.551 18.497 19.000 0.081 0.000 0.801 41 A HN 0.593 nan 8.150 nan 0.000 0.455 42 V N -4.527 115.474 119.914 0.144 0.000 3.461 42 V HA 0.219 4.340 4.120 0.002 0.000 0.267 42 V C 0.979 177.165 176.094 0.153 0.000 1.186 42 V CA -0.158 62.215 62.300 0.121 0.000 1.154 42 V CB -1.328 30.554 31.823 0.098 0.000 0.802 42 V HN 0.300 nan 8.190 nan 0.000 0.474 43 F N 5.348 125.331 119.950 0.055 0.000 2.571 43 F HA 0.369 4.897 4.527 0.001 0.000 0.390 43 F C -1.807 174.011 175.800 0.030 0.000 1.043 43 F CA -2.840 55.189 58.000 0.048 0.000 1.164 43 F CB 0.448 39.498 39.000 0.084 0.000 1.049 43 F HN 0.146 nan 8.300 nan 0.000 0.552 44 P HA 0.145 nan 4.420 nan 0.000 0.256 44 P C 0.025 177.169 177.300 -0.261 0.000 1.689 44 P CA 0.143 63.096 63.100 -0.245 0.000 1.124 44 P CB -0.259 31.309 31.700 -0.220 0.000 1.766 45 I N -0.565 119.926 120.570 -0.132 0.000 3.531 45 I HA 0.514 4.684 4.170 0.002 0.000 0.341 45 I C 0.523 176.621 176.117 -0.033 0.000 1.550 45 I CA -0.579 60.674 61.300 -0.078 0.000 1.087 45 I CB -0.071 37.930 38.000 0.000 0.000 1.408 45 I HN 0.333 nan 8.210 nan 0.000 0.484 46 G N 2.320 111.096 108.800 -0.040 0.000 2.796 46 G HA2 -0.217 3.743 3.960 0.002 0.000 0.226 46 G HA3 -0.217 3.743 3.960 0.002 0.000 0.226 46 G C -0.185 174.713 174.900 -0.003 0.000 1.381 46 G CA -0.094 44.995 45.100 -0.018 0.000 0.867 46 G HN 0.874 nan 8.290 nan 0.000 0.552 54 L N 1.881 123.084 121.223 -0.032 0.000 2.012 54 L HA 0.090 4.431 4.340 0.002 0.000 0.210 54 L C 2.550 179.332 176.870 -0.147 0.000 1.073 54 L CA 2.755 57.495 54.840 -0.166 0.000 0.748 54 L CB -0.284 41.682 42.059 -0.154 0.000 0.891 54 L HN 0.227 nan 8.230 nan 0.000 0.431 55 E N -0.487 119.647 120.200 -0.110 0.000 2.085 55 E HA -0.240 4.111 4.350 0.002 0.000 0.194 55 E C 2.188 178.727 176.600 -0.101 0.000 0.994 55 E CA 1.903 58.251 56.400 -0.087 0.000 0.801 55 E CB -1.159 28.504 29.700 -0.062 0.000 0.743 55 E HN 0.752 nan 8.360 nan 0.000 0.453 56 T N -1.192 113.261 114.554 -0.168 0.000 2.904 56 T HA -0.139 4.212 4.350 0.002 0.000 0.267 56 T C 1.879 176.504 174.700 -0.124 0.000 1.059 56 T CA 0.669 62.665 62.100 -0.173 0.000 1.137 56 T CB -0.400 68.332 68.868 -0.228 0.000 0.879 56 T HN -0.003 nan 8.240 nan 0.000 0.467 57 Y N 1.488 121.741 120.300 -0.078 0.000 2.224 57 Y HA 0.176 4.727 4.550 0.002 0.000 0.289 57 Y C 2.336 178.174 175.900 -0.104 0.000 1.146 57 Y CA -0.187 57.855 58.100 -0.097 0.000 1.182 57 Y CB -0.719 37.645 38.460 -0.161 0.000 0.983 57 Y HN 0.282 nan 8.280 nan 0.000 0.524 58 I N -0.361 120.225 120.570 0.026 0.000 2.202 58 I HA -0.299 3.871 4.170 0.002 0.000 0.242 58 I C 2.680 178.795 176.117 -0.003 0.000 1.091 58 I CA 1.508 62.801 61.300 -0.012 0.000 1.368 58 I CB -0.482 37.493 38.000 -0.043 0.000 1.058 58 I HN 0.214 nan 8.210 nan 0.000 0.410 59 Q N 1.266 121.060 119.800 -0.010 0.000 2.096 59 Q HA -0.271 4.070 4.340 0.002 0.000 0.204 59 Q C 1.889 177.894 176.000 0.007 0.000 0.982 59 Q CA 1.763 57.561 55.803 -0.009 0.000 0.850 59 Q CB -0.100 28.625 28.738 -0.022 0.000 0.901 59 Q HN 0.589 nan 8.270 nan 0.000 0.422 60 Q N -0.304 119.513 119.800 0.029 0.000 2.444 60 Q HA -0.002 4.339 4.340 0.002 0.000 0.206 60 Q C -0.198 175.827 176.000 0.042 0.000 0.948 60 Q CA 0.111 55.942 55.803 0.047 0.000 0.946 60 Q CB 0.456 29.249 28.738 0.091 0.000 1.027 60 Q HN 0.192 nan 8.270 nan 0.000 0.513 61 K N -0.924 119.493 120.400 0.029 0.000 3.281 61 K HA -0.225 4.096 4.320 0.002 0.000 0.295 61 K C 0.267 176.872 176.600 0.009 0.000 1.233 61 K CA 1.006 57.301 56.287 0.013 0.000 0.866 61 K CB -1.593 30.912 32.500 0.007 0.000 1.265 61 K HN 0.348 nan 8.250 nan 0.000 0.482 62 K N 0.175 120.589 120.400 0.022 0.000 2.262 62 K HA 0.097 4.418 4.320 0.002 0.000 0.200 62 K C 0.620 177.185 176.600 -0.058 0.000 1.049 62 K CA 0.698 56.974 56.287 -0.018 0.000 0.979 62 K CB 0.657 33.142 32.500 -0.025 0.000 0.773 62 K HN -0.056 nan 8.250 nan 0.000 0.474 63 V N 1.999 121.886 119.914 -0.046 0.000 2.380 63 V HA 0.125 4.246 4.120 0.002 0.000 0.286 63 V C 0.116 176.180 176.094 -0.051 0.000 1.015 63 V CA -0.453 61.802 62.300 -0.075 0.000 0.834 63 V CB 1.308 33.031 31.823 -0.167 0.000 1.009 63 V HN 0.326 nan 8.190 nan 0.000 0.428 64 T N 0.009 114.542 114.554 -0.035 0.000 3.328 64 T HA 0.308 4.659 4.350 0.002 0.000 0.305 64 T C 0.005 174.693 174.700 -0.019 0.000 0.939 64 T CA -0.002 62.083 62.100 -0.025 0.000 0.950 64 T CB -0.141 68.717 68.868 -0.017 0.000 1.182 64 T HN 0.702 nan 8.240 nan 0.000 0.545 65 N N -0.585 118.104 118.700 -0.018 0.000 3.179 65 N HA 0.288 5.029 4.740 0.002 0.000 0.250 65 N C 0.311 175.816 175.510 -0.007 0.000 1.507 65 N CA -1.027 52.016 53.050 -0.012 0.000 0.883 65 N CB 1.078 39.559 38.487 -0.011 0.000 1.435 65 N HN -0.085 nan 8.380 nan 0.000 0.532 66 K N -0.056 120.341 120.400 -0.005 0.000 2.026 66 K HA -0.114 4.207 4.320 0.002 0.000 0.208 66 K C 0.752 177.352 176.600 -0.001 0.000 1.048 66 K CA 1.681 57.967 56.287 -0.001 0.000 0.929 66 K CB -0.175 32.323 32.500 -0.004 0.000 0.713 66 K HN 0.627 nan 8.250 nan 0.000 0.439 67 E N 0.475 120.672 120.200 -0.006 0.000 2.051 67 E HA -0.148 4.203 4.350 0.002 0.000 0.192 67 E C 2.119 178.717 176.600 -0.003 0.000 0.991 67 E CA 1.681 58.077 56.400 -0.008 0.000 0.799 67 E CB -0.083 29.610 29.700 -0.011 0.000 0.748 67 E HN 0.485 nan 8.360 nan 0.000 0.449 68 S N 1.125 116.822 115.700 -0.004 0.000 2.402 68 S HA -0.027 4.444 4.470 0.002 0.000 0.229 68 S C 2.264 176.883 174.600 0.031 0.000 1.021 68 S CA 0.782 58.980 58.200 -0.004 0.000 0.974 68 S CB -0.112 63.074 63.200 -0.024 0.000 0.800 68 S HN 0.276 nan 8.310 nan 0.000 0.484 69 A N 2.098 124.940 122.820 0.038 0.000 1.877 69 A HA 0.065 4.386 4.320 0.002 0.000 0.216 69 A C 2.217 179.889 177.584 0.146 0.000 1.186 69 A CA 1.565 53.667 52.037 0.108 0.000 0.620 69 A CB -0.934 18.103 19.000 0.063 0.000 0.822 69 A HN 0.501 nan 8.150 nan 0.000 0.443 70 L N -0.197 121.058 121.223 0.053 0.000 2.012 70 L HA -0.150 4.191 4.340 0.002 0.000 0.210 70 L C 2.148 179.016 176.870 -0.004 0.000 1.073 70 L CA 2.339 57.183 54.840 0.008 0.000 0.748 70 L CB -0.665 41.382 42.059 -0.020 0.000 0.891 70 L HN 0.337 nan 8.230 nan 0.000 0.431 71 E N -1.144 119.062 120.200 0.010 0.000 2.106 71 E HA -0.261 4.090 4.350 0.002 0.000 0.192 71 E C 2.099 178.699 176.600 -0.001 0.000 0.984 71 E CA 1.534 57.929 56.400 -0.009 0.000 0.806 71 E CB -0.655 29.037 29.700 -0.013 0.000 0.750 71 E HN 0.728 nan 8.360 nan 0.000 0.458 72 Y N 1.315 121.564 120.300 -0.084 0.000 2.145 72 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 72 Y C 2.106 177.977 175.900 -0.048 0.000 1.145 72 Y CA 1.488 59.534 58.100 -0.090 0.000 1.148 72 Y CB -0.535 37.873 38.460 -0.086 0.000 0.981 72 Y HN -0.064 nan 8.280 nan 0.000 0.507 73 L N 0.424 121.435 121.223 -0.352 0.000 2.046 73 L HA -0.211 4.130 4.340 0.002 0.000 0.208 73 L C 2.551 179.248 176.870 -0.288 0.000 1.077 73 L CA 1.810 56.378 54.840 -0.453 0.000 0.747 73 L CB -0.573 41.368 42.059 -0.197 0.000 0.896 73 L HN 0.148 nan 8.230 nan 0.000 0.432 74 K N 0.040 120.337 120.400 -0.172 0.000 2.032 74 K HA -0.191 4.130 4.320 0.002 0.000 0.209 74 K C 2.259 178.802 176.600 -0.094 0.000 1.048 74 K CA 1.492 57.711 56.287 -0.113 0.000 0.927 74 K CB -0.354 32.098 32.500 -0.080 0.000 0.712 74 K HN 0.308 nan 8.250 nan 0.000 0.441 75 A N 2.283 125.039 122.820 -0.107 0.000 1.865 75 A HA -0.271 4.050 4.320 0.002 0.000 0.217 75 A C 1.894 179.443 177.584 -0.058 0.000 1.191 75 A CA 2.220 54.218 52.037 -0.066 0.000 0.623 75 A CB -0.988 17.978 19.000 -0.058 0.000 0.826 75 A HN 0.621 nan 8.150 nan 0.000 0.444 76 N N -0.335 118.271 118.700 -0.156 0.000 2.270 76 N HA -0.043 4.698 4.740 0.002 0.000 0.181 76 N C 1.560 177.062 175.510 -0.013 0.000 1.016 76 N CA 1.195 54.185 53.050 -0.100 0.000 0.870 76 N CB -0.477 37.870 38.487 -0.233 0.000 0.979 76 N HN 0.445 nan 8.380 nan 0.000 0.431 77 L N 0.002 121.186 121.223 -0.065 0.000 2.131 77 L HA -0.091 4.250 4.340 0.002 0.000 0.210 77 L C 1.898 178.854 176.870 0.142 0.000 1.092 77 L CA 1.043 55.908 54.840 0.042 0.000 0.759 77 L CB -0.372 41.692 42.059 0.009 0.000 0.903 77 L HN 0.340 nan 8.230 nan 0.000 0.435 78 S N -0.954 114.803 115.700 0.095 0.000 2.446 78 S HA -0.057 4.414 4.470 0.002 0.000 0.225 78 S C 1.671 176.404 174.600 0.221 0.000 1.016 78 S CA 0.800 59.078 58.200 0.130 0.000 0.943 78 S CB 0.102 63.355 63.200 0.088 0.000 0.786 78 S HN 0.609 nan 8.310 nan 0.000 0.508 79 S N 1.589 117.405 115.700 0.193 0.000 3.224 79 S HA 0.138 4.609 4.470 0.002 0.000 0.171 79 S C 1.676 176.443 174.600 0.279 0.000 0.846 79 S CA -0.181 58.148 58.200 0.215 0.000 1.328 79 S CB -0.824 62.450 63.200 0.123 0.000 0.614 79 S HN 0.185 nan 8.310 nan 0.000 0.578 80 Q N 0.176 120.099 119.800 0.205 0.000 2.152 80 Q HA -0.159 4.182 4.340 0.002 0.000 0.206 80 Q C 1.955 178.073 176.000 0.198 0.000 0.985 80 Q CA 1.675 57.592 55.803 0.191 0.000 0.863 80 Q CB -0.543 28.288 28.738 0.154 0.000 0.904 80 Q HN 0.685 nan 8.270 nan 0.000 0.422 81 F N 0.716 120.711 119.950 0.075 0.000 2.171 81 F HA -0.231 4.297 4.527 0.001 0.000 0.300 81 F C 2.013 177.826 175.800 0.021 0.000 1.090 81 F CA 1.203 59.228 58.000 0.042 0.000 1.293 81 F CB -0.255 38.754 39.000 0.015 0.000 1.013 81 F HN 0.206 nan 8.300 nan 0.000 0.486 82 L N -0.464 120.815 121.223 0.094 0.000 2.007 82 L HA -0.168 4.173 4.340 0.002 0.000 0.205 82 L C 1.782 178.517 176.870 -0.225 0.000 1.073 82 L CA 2.024 56.791 54.840 -0.121 0.000 0.744 82 L CB -1.441 40.511 42.059 -0.178 0.000 0.898 82 L HN 0.189 nan 8.230 nan 0.000 0.435 83 Y N -1.130 119.161 120.300 -0.016 0.000 2.544 83 Y HA 0.011 4.562 4.550 0.002 0.000 0.286 83 Y C 2.110 178.000 175.900 -0.017 0.000 1.141 83 Y CA 1.044 59.141 58.100 -0.004 0.000 1.299 83 Y CB -0.201 38.276 38.460 0.028 0.000 1.030 83 Y HN 0.203 nan 8.280 nan 0.000 0.543 84 T N -1.475 113.122 114.554 0.071 0.000 3.156 84 T HA 0.027 4.378 4.350 0.002 0.000 0.236 84 T C 0.673 175.312 174.700 -0.102 0.000 0.978 84 T CA -0.116 61.990 62.100 0.010 0.000 1.240 84 T CB 0.074 68.965 68.868 0.038 0.000 0.951 84 T HN 0.070 nan 8.240 nan 0.000 0.420 88 S N 0.253 115.889 115.700 -0.105 0.000 2.399 88 S HA -0.155 4.316 4.470 0.002 0.000 0.231 88 S C 1.893 176.443 174.600 -0.083 0.000 1.022 88 S CA 1.568 59.726 58.200 -0.070 0.000 0.983 88 S CB -0.795 62.369 63.200 -0.059 0.000 0.803 88 S HN 0.495 nan 8.310 nan 0.000 0.480 89 L N 1.259 122.388 121.223 -0.157 0.000 2.017 89 L HA -0.078 4.263 4.340 0.002 0.000 0.208 89 L C 2.821 179.659 176.870 -0.053 0.000 1.073 89 L CA 1.955 56.704 54.840 -0.153 0.000 0.745 89 L CB -0.426 41.443 42.059 -0.317 0.000 0.894 89 L HN 0.349 nan 8.230 nan 0.000 0.432 90 K N -0.145 120.205 120.400 -0.082 0.000 2.026 90 K HA -0.202 4.119 4.320 0.002 0.000 0.208 90 K C 2.115 178.733 176.600 0.029 0.000 1.048 90 K CA 1.640 57.898 56.287 -0.047 0.000 0.929 90 K CB -0.171 32.281 32.500 -0.080 0.000 0.713 90 K HN 0.357 nan 8.250 nan 0.000 0.439 91 L N 0.664 121.892 121.223 0.008 0.000 2.012 91 L HA -0.195 4.146 4.340 0.002 0.000 0.210 91 L C 2.754 179.647 176.870 0.040 0.000 1.073 91 L CA 2.027 56.882 54.840 0.025 0.000 0.748 91 L CB -0.953 41.115 42.059 0.015 0.000 0.891 91 L HN 0.472 nan 8.230 nan 0.000 0.431 92 T N -3.645 110.930 114.554 0.034 0.000 2.904 92 T HA -0.238 4.113 4.350 0.002 0.000 0.267 92 T C 1.799 176.522 174.700 0.039 0.000 1.059 92 T CA 0.783 62.896 62.100 0.021 0.000 1.137 92 T CB -0.618 68.237 68.868 -0.021 0.000 0.879 92 T HN 0.348 nan 8.240 nan 0.000 0.467 93 Y N 2.209 122.478 120.300 -0.052 0.000 2.097 93 Y HA -0.133 4.418 4.550 0.001 0.000 0.282 93 Y C 2.479 178.339 175.900 -0.067 0.000 1.152 93 Y CA 2.035 60.101 58.100 -0.058 0.000 1.136 93 Y CB -0.261 38.163 38.460 -0.060 0.000 0.975 93 Y HN 0.277 nan 8.280 nan 0.000 0.498 94 E N -0.541 119.774 120.200 0.192 0.000 2.077 94 E HA -0.199 4.152 4.350 0.002 0.000 0.193 94 E C 2.308 178.881 176.600 -0.045 0.000 0.989 94 E CA 1.551 58.001 56.400 0.083 0.000 0.800 94 E CB -0.222 29.532 29.700 0.090 0.000 0.746 94 E HN 0.398 nan 8.360 nan 0.000 0.452 95 S N 0.653 116.334 115.700 -0.033 0.000 2.382 95 S HA -0.155 4.316 4.470 0.002 0.000 0.228 95 S C 2.096 176.599 174.600 -0.162 0.000 1.027 95 S CA 0.902 59.068 58.200 -0.056 0.000 0.991 95 S CB -0.162 63.044 63.200 0.008 0.000 0.823 95 S HN 0.382 nan 8.310 nan 0.000 0.469 96 A N 1.640 124.347 122.820 -0.188 0.000 1.902 96 A HA -0.011 4.310 4.320 0.002 0.000 0.217 96 A C 2.063 179.306 177.584 -0.568 0.000 1.181 96 A CA 1.095 52.901 52.037 -0.386 0.000 0.623 96 A CB -0.752 18.151 19.000 -0.162 0.000 0.818 96 A HN 0.462 nan 8.150 nan 0.000 0.443 97 L N -0.783 120.193 121.223 -0.413 0.000 2.127 97 L HA -0.193 4.148 4.340 0.002 0.000 0.211 97 L C 2.073 178.765 176.870 -0.297 0.000 1.089 97 L CA 0.995 55.627 54.840 -0.348 0.000 0.757 97 L CB -0.401 41.495 42.059 -0.270 0.000 0.899 97 L HN 0.404 nan 8.230 nan 0.000 0.434 98 Q N -0.220 119.416 119.800 -0.274 0.000 2.320 98 Q HA 0.023 4.364 4.340 0.002 0.000 0.201 98 Q C 0.267 176.102 176.000 -0.275 0.000 0.910 98 Q CA 0.049 55.726 55.803 -0.210 0.000 0.946 98 Q CB 0.412 29.075 28.738 -0.125 0.000 1.062 98 Q HN 0.466 nan 8.270 nan 0.000 0.503 99 Q N 0.926 120.396 119.800 -0.550 0.000 2.457 99 Q HA -0.194 4.147 4.340 0.002 0.000 0.283 99 Q C -0.545 175.327 176.000 -0.213 0.000 1.234 99 Q CA 0.684 55.996 55.803 -0.819 0.000 0.877 99 Q CB -1.229 27.252 28.738 -0.429 0.000 1.250 99 Q HN 0.230 nan 8.270 nan 0.000 0.481 100 D N 0.582 120.914 120.400 -0.113 0.000 2.524 100 D HA 0.155 4.796 4.640 0.002 0.000 0.222 100 D C 0.540 176.987 176.300 0.245 0.000 1.142 100 D CA -0.308 53.741 54.000 0.081 0.000 0.973 100 D CB 0.632 41.440 40.800 0.014 0.000 1.025 100 D HN 0.213 nan 8.370 nan 0.000 0.519 101 L N 4.167 125.612 121.223 0.371 0.000 2.093 101 L HA -0.017 4.324 4.340 0.002 0.000 0.208 101 L C 2.123 179.082 176.870 0.149 0.000 1.085 101 L CA 1.650 56.657 54.840 0.279 0.000 0.755 101 L CB -0.377 41.763 42.059 0.135 0.000 0.904 101 L HN 0.263 nan 8.230 nan 0.000 0.435 102 K N -0.290 120.177 120.400 0.112 0.000 2.044 102 K HA -0.299 4.022 4.320 0.002 0.000 0.210 102 K C 2.309 178.951 176.600 0.069 0.000 1.049 102 K CA 2.082 58.413 56.287 0.073 0.000 0.927 102 K CB -0.113 32.419 32.500 0.055 0.000 0.713 102 K HN 0.265 nan 8.250 nan 0.000 0.443 103 K N 0.598 121.041 120.400 0.071 0.000 2.057 103 K HA -0.066 4.255 4.320 0.002 0.000 0.206 103 K C 2.027 178.667 176.600 0.066 0.000 1.050 103 K CA 1.272 57.593 56.287 0.057 0.000 0.935 103 K CB -0.054 32.472 32.500 0.044 0.000 0.715 103 K HN 0.152 nan 8.250 nan 0.000 0.439 104 I N 0.854 121.479 120.570 0.091 0.000 2.163 104 I HA -0.330 3.841 4.170 0.002 0.000 0.243 104 I C 2.010 178.192 176.117 0.109 0.000 1.085 104 I CA 1.288 62.644 61.300 0.094 0.000 1.347 104 I CB -0.251 37.814 38.000 0.107 0.000 1.044 104 I HN 0.173 nan 8.210 nan 0.000 0.408 105 L N 0.235 121.524 121.223 0.111 0.000 2.131 105 L HA -0.126 4.215 4.340 0.002 0.000 0.210 105 L C 2.659 179.566 176.870 0.063 0.000 1.092 105 L CA 1.404 56.298 54.840 0.089 0.000 0.759 105 L CB -1.151 40.946 42.059 0.063 0.000 0.903 105 L HN 0.342 nan 8.230 nan 0.000 0.435 106 G N -0.392 108.441 108.800 0.054 0.000 2.402 106 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 106 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 106 G C 1.617 176.541 174.900 0.041 0.000 1.162 106 G CA 0.745 45.870 45.100 0.041 0.000 0.777 106 G HN 0.164 nan 8.290 nan 0.000 0.539 107 V N 0.769 120.711 119.914 0.046 0.000 2.295 107 V HA -0.178 3.942 4.120 0.002 0.000 0.246 107 V C 2.687 178.810 176.094 0.047 0.000 1.049 107 V CA 2.223 64.548 62.300 0.043 0.000 1.024 107 V CB -0.456 31.391 31.823 0.040 0.000 0.648 107 V HN 0.476 nan 8.190 nan 0.000 0.447 108 E N -0.508 119.729 120.200 0.063 0.000 2.150 108 E HA -0.250 4.101 4.350 0.002 0.000 0.193 108 E C 2.230 178.860 176.600 0.050 0.000 0.985 108 E CA 1.153 57.593 56.400 0.068 0.000 0.814 108 E CB -0.044 29.715 29.700 0.098 0.000 0.752 108 E HN 0.680 nan 8.360 nan 0.000 0.466 109 E N 0.603 120.828 120.200 0.043 0.000 2.047 109 E HA -0.152 4.199 4.350 0.002 0.000 0.191 109 E C 2.154 178.772 176.600 0.030 0.000 0.987 109 E CA 0.843 57.262 56.400 0.032 0.000 0.799 109 E CB 0.221 29.937 29.700 0.027 0.000 0.752 109 E HN 0.025 nan 8.360 nan 0.000 0.449 110 V N 1.753 121.686 119.914 0.031 0.000 2.282 110 V HA -0.245 3.876 4.120 0.002 0.000 0.249 110 V C 1.841 177.954 176.094 0.032 0.000 1.057 110 V CA 1.339 63.657 62.300 0.029 0.000 1.032 110 V CB -0.399 31.442 31.823 0.029 0.000 0.645 110 V HN 0.229 nan 8.190 nan 0.000 0.447 114 S N -0.080 115.637 115.700 0.028 0.000 2.593 114 S HA 0.129 4.600 4.470 0.002 0.000 0.217 114 S C 0.566 175.186 174.600 0.034 0.000 0.966 114 S CA 0.281 58.499 58.200 0.030 0.000 0.914 114 S CB -0.120 63.100 63.200 0.034 0.000 0.776 114 S HN 0.248 nan 8.310 nan 0.000 0.523 115 T N 2.439 117.013 114.554 0.033 0.000 2.749 115 T HA 0.600 4.951 4.350 0.002 0.000 0.287 115 T C -0.680 174.038 174.700 0.031 0.000 0.970 115 T CA -0.477 61.645 62.100 0.037 0.000 0.980 115 T CB 1.408 70.301 68.868 0.041 0.000 0.924 115 T HN 0.398 nan 8.240 nan 0.000 0.456 116 S N 3.213 118.931 115.700 0.030 0.000 2.556 116 S HA 0.806 5.277 4.470 0.002 0.000 0.271 116 S C -2.970 171.644 174.600 0.024 0.000 1.135 116 S CA -1.286 56.928 58.200 0.024 0.000 0.858 116 S CB 1.383 64.596 63.200 0.020 0.000 1.114 116 S HN 0.499 nan 8.310 nan 0.000 0.468 120 L N 1.650 122.889 121.223 0.026 0.000 2.109 120 L HA 0.162 4.503 4.340 0.002 0.000 0.207 120 L C 2.244 179.138 176.870 0.040 0.000 1.086 120 L CA 1.979 56.840 54.840 0.035 0.000 0.760 120 L CB -0.191 41.891 42.059 0.038 0.000 0.910 120 L HN 0.091 nan 8.230 nan 0.000 0.437 121 R N -1.136 119.384 120.500 0.034 0.000 2.073 121 R HA -0.174 4.167 4.340 0.002 0.000 0.234 121 R C 2.203 178.524 176.300 0.034 0.000 1.134 121 R CA 1.780 57.901 56.100 0.035 0.000 0.952 121 R CB -0.421 29.895 30.300 0.028 0.000 0.850 121 R HN 0.337 nan 8.270 nan 0.000 0.433 122 L N 0.128 121.368 121.223 0.028 0.000 2.046 122 L HA -0.064 4.277 4.340 0.002 0.000 0.208 122 L C 2.291 179.180 176.870 0.032 0.000 1.077 122 L CA 2.091 56.947 54.840 0.026 0.000 0.747 122 L CB -0.710 41.361 42.059 0.019 0.000 0.896 122 L HN 0.300 nan 8.230 nan 0.000 0.432 123 A N -0.715 122.126 122.820 0.035 0.000 1.902 123 A HA -0.211 4.110 4.320 0.002 0.000 0.217 123 A C 2.081 179.698 177.584 0.055 0.000 1.181 123 A CA 1.889 53.950 52.037 0.041 0.000 0.623 123 A CB -0.653 18.371 19.000 0.040 0.000 0.818 123 A HN 0.522 nan 8.150 nan 0.000 0.443 124 N N -0.422 118.315 118.700 0.062 0.000 2.188 124 N HA -0.159 4.582 4.740 0.002 0.000 0.184 124 N C 1.862 177.421 175.510 0.081 0.000 1.018 124 N CA 1.469 54.566 53.050 0.080 0.000 0.858 124 N CB -0.492 38.042 38.487 0.079 0.000 0.989 124 N HN 0.754 nan 8.380 nan 0.000 0.426 125 Q N 1.191 121.029 119.800 0.062 0.000 2.050 125 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 125 Q C 1.584 177.617 176.000 0.056 0.000 0.980 125 Q CA 1.681 57.518 55.803 0.056 0.000 0.840 125 Q CB 0.053 28.813 28.738 0.037 0.000 0.898 125 Q HN 0.431 nan 8.270 nan 0.000 0.424 126 K N -0.007 120.421 120.400 0.047 0.000 2.097 126 K HA -0.159 4.162 4.320 0.002 0.000 0.206 126 K C 1.967 178.600 176.600 0.056 0.000 1.049 126 K CA 1.307 57.619 56.287 0.041 0.000 0.933 126 K CB -0.490 32.028 32.500 0.029 0.000 0.717 126 K HN 0.127 nan 8.250 nan 0.000 0.442 127 L N 1.588 122.851 121.223 0.067 0.000 2.056 127 L HA 0.035 4.376 4.340 0.002 0.000 0.207 127 L C 2.360 179.301 176.870 0.118 0.000 1.078 127 L CA 2.167 57.051 54.840 0.073 0.000 0.749 127 L CB -0.982 41.126 42.059 0.081 0.000 0.901 127 L HN 0.376 nan 8.230 nan 0.000 0.433 128 G N -0.924 107.964 108.800 0.146 0.000 2.421 128 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 128 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 128 G C 1.497 176.529 174.900 0.221 0.000 1.171 128 G CA 0.723 45.950 45.100 0.211 0.000 0.775 128 G HN 0.408 nan 8.290 nan 0.000 0.543 129 N N 0.393 119.170 118.700 0.128 0.000 2.120 129 N HA -0.070 4.671 4.740 0.002 0.000 0.188 129 N C 2.385 177.956 175.510 0.101 0.000 1.024 129 N CA 0.657 53.761 53.050 0.090 0.000 0.852 129 N CB -0.203 38.306 38.487 0.038 0.000 1.003 129 N HN 0.092 nan 8.380 nan 0.000 0.424 130 R N 0.307 120.861 120.500 0.091 0.000 2.092 130 R HA -0.047 4.294 4.340 0.002 0.000 0.231 130 R C 2.054 178.408 176.300 0.091 0.000 1.119 130 R CA 0.416 56.548 56.100 0.053 0.000 0.970 130 R CB -1.213 29.098 30.300 0.018 0.000 0.864 130 R HN 0.302 nan 8.270 nan 0.000 0.440 131 F N 1.487 121.463 119.950 0.043 0.000 2.095 131 F HA -0.168 4.360 4.527 0.002 0.000 0.298 131 F C 2.154 178.088 175.800 0.223 0.000 1.104 131 F CA 1.358 59.442 58.000 0.140 0.000 1.232 131 F CB -0.305 38.794 39.000 0.165 0.000 0.987 131 F HN -0.144 nan 8.300 nan 0.000 0.475 132 I N 0.350 121.124 120.570 0.339 0.000 2.127 132 I HA -0.340 3.831 4.170 0.002 0.000 0.241 132 I C 2.382 178.582 176.117 0.138 0.000 1.075 132 I CA 1.424 62.909 61.300 0.308 0.000 1.334 132 I CB -0.548 37.614 38.000 0.270 0.000 1.040 132 I HN 0.054 nan 8.210 nan 0.000 0.405 133 K N 0.205 120.646 120.400 0.069 0.000 2.148 133 K HA -0.085 4.236 4.320 0.002 0.000 0.204 133 K C 2.121 178.696 176.600 -0.041 0.000 1.050 133 K CA 1.458 57.755 56.287 0.017 0.000 0.942 133 K CB -0.514 31.986 32.500 -0.000 0.000 0.724 133 K HN 0.351 nan 8.250 nan 0.000 0.446 134 T N 2.286 116.771 114.554 -0.115 0.000 2.777 134 T HA -0.043 4.308 4.350 0.002 0.000 0.266 134 T C 2.046 176.662 174.700 -0.140 0.000 1.040 134 T CA 0.813 62.774 62.100 -0.232 0.000 1.141 134 T CB -0.117 68.427 68.868 -0.540 0.000 0.868 134 T HN 0.095 nan 8.240 nan 0.000 0.444 135 L N 0.751 121.913 121.223 -0.103 0.000 2.017 135 L HA -0.150 4.191 4.340 0.002 0.000 0.208 135 L C 2.894 179.765 176.870 0.002 0.000 1.073 135 L CA 1.449 56.257 54.840 -0.054 0.000 0.745 135 L CB -0.590 41.368 42.059 -0.169 0.000 0.894 135 L HN 0.297 nan 8.230 nan 0.000 0.432 136 Q N -0.034 119.790 119.800 0.040 0.000 2.170 136 Q HA -0.041 4.300 4.340 0.002 0.000 0.203 136 Q C 1.193 177.210 176.000 0.029 0.000 0.976 136 Q CA 0.701 56.542 55.803 0.063 0.000 0.858 136 Q CB -0.152 28.640 28.738 0.091 0.000 0.907 136 Q HN 0.541 nan 8.270 nan 0.000 0.433 140 E N 0.790 121.036 120.200 0.076 0.000 2.489 140 E HA 0.146 4.497 4.350 0.002 0.000 0.193 140 E C -0.288 176.445 176.600 0.221 0.000 1.057 140 E CA -0.111 56.365 56.400 0.127 0.000 0.866 140 E CB 0.543 30.297 29.700 0.091 0.000 0.916 140 E HN 0.183 nan 8.360 nan 0.000 0.500 141 L N 1.588 122.885 121.223 0.124 0.000 2.287 141 L HA 0.295 4.636 4.340 0.002 0.000 0.287 141 L C -0.537 176.360 176.870 0.045 0.000 1.022 141 L CA -0.429 54.452 54.840 0.069 0.000 0.814 141 L CB 1.134 43.221 42.059 0.047 0.000 1.217 141 L HN -0.228 nan 8.230 nan 0.000 0.420 145 E N -0.509 119.779 120.200 0.146 0.000 2.058 145 E HA -0.127 4.224 4.350 0.002 0.000 0.194 145 E C 1.904 178.605 176.600 0.168 0.000 0.997 145 E CA 1.454 57.936 56.400 0.138 0.000 0.801 145 E CB -0.026 29.744 29.700 0.117 0.000 0.746 145 E HN 0.380 nan 8.360 nan 0.000 0.450 146 F N 0.581 120.586 119.950 0.092 0.000 2.146 146 F HA -0.177 4.351 4.527 0.001 0.000 0.298 146 F C 2.046 177.936 175.800 0.150 0.000 1.096 146 F CA 1.195 59.249 58.000 0.090 0.000 1.275 146 F CB -0.265 38.766 39.000 0.051 0.000 1.008 146 F HN -0.053 nan 8.300 nan 0.000 0.480 147 F N 1.340 121.364 119.950 0.123 0.000 2.134 147 F HA -0.248 4.281 4.527 0.002 0.000 0.299 147 F C 2.194 178.039 175.800 0.075 0.000 1.097 147 F CA 1.888 59.959 58.000 0.118 0.000 1.264 147 F CB -0.685 38.418 39.000 0.173 0.000 1.001 147 F HN -0.077 nan 8.300 nan 0.000 0.479 148 N N 0.951 119.772 118.700 0.202 0.000 2.061 148 N HA -0.227 4.514 4.740 0.002 0.000 0.193 148 N C 2.023 177.479 175.510 -0.090 0.000 1.030 148 N CA 1.709 54.806 53.050 0.079 0.000 0.856 148 N CB -1.071 37.474 38.487 0.096 0.000 1.023 148 N HN 0.429 nan 8.380 nan 0.000 0.424 149 A N 0.431 123.170 122.820 -0.134 0.000 1.877 149 A HA -0.204 4.117 4.320 0.002 0.000 0.216 149 A C 2.210 179.622 177.584 -0.286 0.000 1.186 149 A CA 1.479 53.395 52.037 -0.202 0.000 0.620 149 A CB -1.159 17.707 19.000 -0.223 0.000 0.822 149 A HN 0.449 nan 8.150 nan 0.000 0.443 150 Y N 0.829 120.799 120.300 -0.550 0.000 2.128 150 Y HA -0.148 4.402 4.550 0.001 0.000 0.284 150 Y C 2.575 178.242 175.900 -0.387 0.000 1.154 150 Y CA 1.438 59.229 58.100 -0.514 0.000 1.149 150 Y CB -0.730 37.356 38.460 -0.622 0.000 0.976 150 Y HN 0.295 nan 8.280 nan 0.000 0.505 151 A N 0.279 122.703 122.820 -0.660 0.000 1.940 151 A HA -0.259 4.062 4.320 0.002 0.000 0.219 151 A C 2.136 179.489 177.584 -0.385 0.000 1.176 151 A CA 2.029 53.711 52.037 -0.592 0.000 0.631 151 A CB -0.740 18.057 19.000 -0.339 0.000 0.814 151 A HN 0.718 nan 8.150 nan 0.000 0.446 152 Q N -1.032 118.600 119.800 -0.280 0.000 2.172 152 Q HA -0.031 4.310 4.340 0.002 0.000 0.200 152 Q C 1.812 177.699 176.000 -0.189 0.000 0.964 152 Q CA 1.170 56.862 55.803 -0.185 0.000 0.855 152 Q CB -0.006 28.657 28.738 -0.125 0.000 0.918 152 Q HN 0.573 nan 8.270 nan 0.000 0.444 153 K N -0.164 120.093 120.400 -0.238 0.000 2.334 153 K HA 0.060 4.381 4.320 0.002 0.000 0.195 153 K C 0.807 177.286 176.600 -0.202 0.000 1.045 153 K CA 0.130 56.308 56.287 -0.181 0.000 1.004 153 K CB 0.455 32.871 32.500 -0.140 0.000 0.837 153 K HN 0.016 nan 8.250 nan 0.000 0.510 154 T N 1.228 115.570 114.554 -0.354 0.000 2.934 154 T HA -0.007 4.344 4.350 0.002 0.000 0.306 154 T C 0.841 175.439 174.700 -0.169 0.000 1.042 154 T CA 0.641 62.550 62.100 -0.318 0.000 1.145 154 T CB 0.607 69.096 68.868 -0.633 0.000 0.982 154 T HN 0.135 nan 8.240 nan 0.000 0.544 155 K N 2.448 122.797 120.400 -0.086 0.000 2.306 155 K HA 0.159 4.480 4.320 0.002 0.000 0.200 155 K C 0.024 176.611 176.600 -0.022 0.000 1.083 155 K CA 0.105 56.363 56.287 -0.048 0.000 0.959 155 K CB 0.599 33.083 32.500 -0.027 0.000 0.994 155 K HN 0.538 nan 8.250 nan 0.000 0.492 156 D N 2.566 122.966 120.400 0.001 0.000 2.607 156 D HA 0.187 4.828 4.640 0.002 0.000 0.318 156 D C -2.615 173.718 176.300 0.056 0.000 1.212 156 D CA -1.182 52.834 54.000 0.027 0.000 0.861 156 D CB 1.490 42.310 40.800 0.033 0.000 1.064 156 D HN 0.068 nan 8.370 nan 0.000 0.500 157 P HA 0.060 nan 4.420 nan 0.000 0.272 157 P C 0.079 177.462 177.300 0.139 0.000 1.223 157 P CA 0.011 63.188 63.100 0.129 0.000 0.784 157 P CB 1.245 33.007 31.700 0.103 0.000 0.923 158 T N -3.350 111.306 114.554 0.170 0.000 2.916 158 T HA 0.227 4.578 4.350 0.002 0.000 0.292 158 T C 1.093 175.914 174.700 0.202 0.000 1.064 158 T CA -0.498 61.696 62.100 0.157 0.000 1.011 158 T CB 1.099 70.033 68.868 0.110 0.000 1.152 158 T HN 0.540 nan 8.240 nan 0.000 0.510 159 H N 0.606 119.715 119.070 0.064 0.000 2.319 159 H HA -0.116 4.441 4.556 0.001 0.000 0.299 159 H C 2.243 177.502 175.328 -0.115 0.000 1.092 159 H CA 1.589 57.622 56.048 -0.024 0.000 1.302 159 H CB -0.234 29.560 29.762 0.053 0.000 1.373 159 H HN 0.766 nan 8.280 nan 0.000 0.497 160 A N 0.049 122.835 122.820 -0.056 0.000 1.898 160 A HA -0.174 4.146 4.320 0.002 0.000 0.216 160 A C 2.590 180.062 177.584 -0.185 0.000 1.181 160 A CA 2.060 53.857 52.037 -0.399 0.000 0.620 160 A CB -1.043 17.721 19.000 -0.393 0.000 0.819 160 A HN 0.710 nan 8.150 nan 0.000 0.442 161 T N -2.827 111.708 114.554 -0.031 0.000 2.777 161 T HA -0.090 4.261 4.350 0.002 0.000 0.266 161 T C 2.023 176.766 174.700 0.073 0.000 1.040 161 T CA 1.736 63.850 62.100 0.022 0.000 1.141 161 T CB -0.600 68.310 68.868 0.071 0.000 0.868 161 T HN 0.263 nan 8.240 nan 0.000 0.444 162 S N 0.727 116.553 115.700 0.209 0.000 2.382 162 S HA -0.029 4.442 4.470 0.002 0.000 0.228 162 S C 1.612 176.499 174.600 0.478 0.000 1.027 162 S CA 1.062 59.510 58.200 0.413 0.000 0.991 162 S CB -0.660 62.924 63.200 0.641 0.000 0.823 162 S HN 0.663 nan 8.310 nan 0.000 0.469 163 Y N 2.431 122.744 120.300 0.021 0.000 2.242 163 Y HA -0.051 4.500 4.550 0.001 0.000 0.291 163 Y C 2.365 178.418 175.900 0.255 0.000 1.137 163 Y CA 1.209 59.344 58.100 0.058 0.000 1.181 163 Y CB -0.883 37.361 38.460 -0.360 0.000 0.989 163 Y HN 0.228 nan 8.280 nan 0.000 0.527 164 G N -0.309 108.625 108.800 0.223 0.000 2.446 164 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 164 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 164 G C 1.631 176.618 174.900 0.145 0.000 1.168 164 G CA 1.619 46.827 45.100 0.179 0.000 0.771 164 G HN 0.365 nan 8.290 nan 0.000 0.551 165 V N 0.751 120.730 119.914 0.109 0.000 2.358 165 V HA -0.103 4.018 4.120 0.002 0.000 0.246 165 V C 2.337 178.610 176.094 0.298 0.000 1.047 165 V CA 1.764 64.126 62.300 0.103 0.000 1.035 165 V CB -0.774 30.925 31.823 -0.207 0.000 0.658 165 V HN 0.440 nan 8.190 nan 0.000 0.452 166 F N 2.112 122.237 119.950 0.292 0.000 2.095 166 F HA -0.203 4.325 4.527 0.001 0.000 0.298 166 F C 2.263 178.007 175.800 -0.093 0.000 1.104 166 F CA 1.893 59.928 58.000 0.059 0.000 1.232 166 F CB -0.607 38.493 39.000 0.166 0.000 0.987 166 F HN 0.056 nan 8.300 nan 0.000 0.475 167 A N 0.773 123.389 122.820 -0.340 0.000 1.898 167 A HA 0.012 4.333 4.320 0.002 0.000 0.216 167 A C 2.444 179.848 177.584 -0.299 0.000 1.181 167 A CA 1.732 53.486 52.037 -0.472 0.000 0.620 167 A CB -1.627 17.278 19.000 -0.160 0.000 0.819 167 A HN 0.606 nan 8.150 nan 0.000 0.442 168 A N -0.429 122.165 122.820 -0.377 0.000 1.902 168 A HA -0.093 4.228 4.320 0.002 0.000 0.217 168 A C 2.418 179.777 177.584 -0.376 0.000 1.181 168 A CA 2.106 53.717 52.037 -0.710 0.000 0.623 168 A CB -0.928 17.521 19.000 -0.918 0.000 0.818 168 A HN 0.450 nan 8.150 nan 0.000 0.443 169 S N -0.372 115.189 115.700 -0.231 0.000 2.400 169 S HA -0.046 4.425 4.470 0.002 0.000 0.232 169 S C 1.478 175.960 174.600 -0.197 0.000 1.025 169 S CA 1.358 59.484 58.200 -0.124 0.000 0.993 169 S CB -0.295 62.929 63.200 0.041 0.000 0.808 169 S HN 0.510 nan 8.310 nan 0.000 0.478 170 L N 0.265 121.295 121.223 -0.322 0.000 2.607 170 L HA 0.268 4.609 4.340 0.002 0.000 0.228 170 L C 1.441 178.169 176.870 -0.236 0.000 1.123 170 L CA 0.237 54.894 54.840 -0.305 0.000 0.890 170 L CB -0.305 41.479 42.059 -0.459 0.000 1.103 170 L HN 0.458 nan 8.230 nan 0.000 0.468 171 G N 1.506 110.175 108.800 -0.218 0.000 2.198 171 G HA2 -0.279 3.682 3.960 0.002 0.000 0.257 171 G HA3 -0.279 3.682 3.960 0.002 0.000 0.257 171 G C 0.134 174.972 174.900 -0.102 0.000 1.042 171 G CA -0.178 44.836 45.100 -0.143 0.000 0.791 171 G HN 0.301 nan 8.290 nan 0.000 0.502 172 I N 0.840 121.336 120.570 -0.123 0.000 2.496 172 I HA 0.156 4.327 4.170 0.002 0.000 0.285 172 I C 1.163 177.304 176.117 0.041 0.000 1.080 172 I CA -0.427 60.821 61.300 -0.086 0.000 1.404 172 I CB 0.988 38.881 38.000 -0.178 0.000 1.403 172 I HN 0.267 nan 8.210 nan 0.000 0.539 173 E N 5.291 125.490 120.200 -0.002 0.000 2.529 173 E HA -0.113 4.238 4.350 0.002 0.000 0.259 173 E C 0.769 177.305 176.600 -0.106 0.000 0.966 173 E CA -0.331 56.064 56.400 -0.007 0.000 0.937 173 E CB 0.865 30.548 29.700 -0.029 0.000 0.923 173 E HN 0.541 nan 8.360 nan 0.000 0.468 174 L N 6.419 127.466 121.223 -0.292 0.000 1.989 174 L HA -0.214 4.127 4.340 0.002 0.000 0.211 174 L C 2.384 179.078 176.870 -0.293 0.000 1.071 174 L CA 2.294 56.746 54.840 -0.648 0.000 0.749 174 L CB -0.576 40.953 42.059 -0.883 0.000 0.890 174 L HN 0.706 nan 8.230 nan 0.000 0.431 175 K N -0.474 119.825 120.400 -0.169 0.000 2.032 175 K HA -0.271 4.050 4.320 0.002 0.000 0.209 175 K C 2.362 178.954 176.600 -0.014 0.000 1.048 175 K CA 1.936 58.174 56.287 -0.082 0.000 0.927 175 K CB -0.238 32.230 32.500 -0.053 0.000 0.712 175 K HN 0.339 nan 8.250 nan 0.000 0.441 176 K N 0.026 120.428 120.400 0.004 0.000 2.032 176 K HA -0.168 4.153 4.320 0.002 0.000 0.209 176 K C 1.990 178.688 176.600 0.162 0.000 1.048 176 K CA 1.383 57.727 56.287 0.095 0.000 0.927 176 K CB -0.234 32.288 32.500 0.037 0.000 0.712 176 K HN 0.251 nan 8.250 nan 0.000 0.441 177 A N 1.356 124.220 122.820 0.073 0.000 1.908 177 A HA -0.160 4.161 4.320 0.002 0.000 0.218 177 A C 2.153 179.929 177.584 0.319 0.000 1.181 177 A CA 1.424 53.580 52.037 0.199 0.000 0.627 177 A CB -0.651 18.383 19.000 0.057 0.000 0.818 177 A HN 0.338 nan 8.150 nan 0.000 0.445 178 L N -1.166 120.132 121.223 0.124 0.000 2.017 178 L HA -0.207 4.134 4.340 0.002 0.000 0.208 178 L C 2.945 179.880 176.870 0.108 0.000 1.073 178 L CA 1.496 56.383 54.840 0.079 0.000 0.745 178 L CB -0.459 41.584 42.059 -0.027 0.000 0.894 178 L HN 0.375 nan 8.230 nan 0.000 0.432 179 R N -0.997 119.564 120.500 0.102 0.000 2.080 179 R HA -0.173 4.168 4.340 0.002 0.000 0.236 179 R C 2.279 178.611 176.300 0.055 0.000 1.137 179 R CA 1.498 57.624 56.100 0.044 0.000 0.943 179 R CB -0.600 29.725 30.300 0.042 0.000 0.846 179 R HN 0.536 nan 8.270 nan 0.000 0.431 180 H N -1.357 117.764 119.070 0.084 0.000 2.389 180 H HA -0.158 4.399 4.556 0.001 0.000 0.299 180 H C 1.911 177.285 175.328 0.077 0.000 1.081 180 H CA 1.563 57.678 56.048 0.112 0.000 1.345 180 H CB -0.122 29.738 29.762 0.163 0.000 1.393 180 H HN 0.272 nan 8.280 nan 0.000 0.520 181 Y N 1.367 121.679 120.300 0.021 0.000 2.163 181 Y HA -0.205 4.345 4.550 0.002 0.000 0.288 181 Y C 2.570 178.370 175.900 -0.167 0.000 1.136 181 Y CA 1.009 58.949 58.100 -0.267 0.000 1.147 181 Y CB -0.315 37.787 38.460 -0.596 0.000 0.987 181 Y HN 0.053 nan 8.280 nan 0.000 0.509 182 L N -0.405 120.837 121.223 0.031 0.000 2.046 182 L HA -0.214 4.127 4.340 0.002 0.000 0.208 182 L C 2.191 178.828 176.870 -0.389 0.000 1.077 182 L CA 2.013 56.799 54.840 -0.090 0.000 0.747 182 L CB -1.331 40.654 42.059 -0.124 0.000 0.896 182 L HN 0.438 nan 8.230 nan 0.000 0.432 183 Y N 0.204 120.247 120.300 -0.429 0.000 2.145 183 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 183 Y C 2.391 178.145 175.900 -0.243 0.000 1.145 183 Y CA 1.858 59.711 58.100 -0.412 0.000 1.148 183 Y CB -0.623 37.661 38.460 -0.293 0.000 0.981 183 Y HN 0.250 nan 8.280 nan 0.000 0.507 184 A N 0.208 122.873 122.820 -0.257 0.000 1.908 184 A HA -0.224 4.097 4.320 0.002 0.000 0.218 184 A C 2.071 179.433 177.584 -0.370 0.000 1.181 184 A CA 1.886 53.763 52.037 -0.267 0.000 0.627 184 A CB -0.618 18.283 19.000 -0.165 0.000 0.818 184 A HN 0.554 nan 8.150 nan 0.000 0.445 185 Q N -0.548 118.998 119.800 -0.423 0.000 2.119 185 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 185 Q C 2.174 177.945 176.000 -0.382 0.000 0.972 185 Q CA 1.942 57.525 55.803 -0.367 0.000 0.847 185 Q CB -1.115 27.444 28.738 -0.298 0.000 0.903 185 Q HN 0.674 nan 8.270 nan 0.000 0.433 186 T N 0.693 114.985 114.554 -0.438 0.000 2.777 186 T HA -0.111 4.240 4.350 0.002 0.000 0.266 186 T C 1.984 176.510 174.700 -0.291 0.000 1.040 186 T CA 1.433 63.345 62.100 -0.313 0.000 1.141 186 T CB -0.236 68.582 68.868 -0.084 0.000 0.868 186 T HN 0.288 nan 8.240 nan 0.000 0.444 187 S N 1.304 116.708 115.700 -0.494 0.000 2.370 187 S HA -0.116 4.355 4.470 0.002 0.000 0.226 187 S C 1.096 175.584 174.600 -0.186 0.000 1.033 187 S CA 1.028 59.003 58.200 -0.376 0.000 1.011 187 S CB -0.591 62.316 63.200 -0.489 0.000 0.852 187 S HN 0.573 nan 8.310 nan 0.000 0.457 191 I N 1.711 122.275 120.570 -0.010 0.000 2.145 191 I HA -0.308 3.863 4.170 0.002 0.000 0.244 191 I C 2.376 178.498 176.117 0.007 0.000 1.075 191 I CA 2.603 63.903 61.300 -0.000 0.000 1.332 191 I CB -0.315 37.683 38.000 -0.004 0.000 1.033 191 I HN 0.501 nan 8.210 nan 0.000 0.410 192 N N 0.573 119.280 118.700 0.011 0.000 2.166 192 N HA -0.161 4.580 4.740 0.002 0.000 0.186 192 N C 1.860 177.378 175.510 0.014 0.000 1.019 192 N CA 1.631 54.691 53.050 0.017 0.000 0.856 192 N CB -0.315 38.190 38.487 0.029 0.000 0.993 192 N HN 0.348 nan 8.380 nan 0.000 0.426 193 C N -0.914 118.403 119.300 0.029 0.000 2.453 193 C HA 0.029 4.490 4.460 0.002 0.000 0.277 193 C C 2.788 177.781 174.990 0.005 0.000 1.262 193 C CA 0.368 59.396 59.018 0.017 0.000 1.718 193 C CB -1.018 26.753 27.740 0.051 0.000 2.031 193 C HN 0.269 nan 8.230 nan 0.000 0.480 194 V N 1.571 121.490 119.914 0.010 0.000 2.332 194 V HA -0.277 3.844 4.120 0.002 0.000 0.248 194 V C 2.567 178.662 176.094 0.002 0.000 1.055 194 V CA 2.371 64.674 62.300 0.006 0.000 1.038 194 V CB -0.698 31.130 31.823 0.009 0.000 0.651 194 V HN 0.622 nan 8.190 nan 0.000 0.450 195 K N -0.325 120.077 120.400 0.002 0.000 2.025 195 K HA -0.132 4.189 4.320 0.002 0.000 0.207 195 K C 2.167 178.764 176.600 -0.005 0.000 1.049 195 K CA 1.943 58.230 56.287 0.000 0.000 0.933 195 K CB -0.131 32.371 32.500 0.002 0.000 0.714 195 K HN 0.441 nan 8.250 nan 0.000 0.438 196 S N 0.240 115.935 115.700 -0.010 0.000 2.458 196 S HA 0.006 4.477 4.470 0.002 0.000 0.223 196 S C 1.836 176.422 174.600 -0.023 0.000 1.019 196 S CA 0.417 58.606 58.200 -0.018 0.000 0.937 196 S CB 0.330 63.515 63.200 -0.025 0.000 0.788 196 S HN 0.103 nan 8.310 nan 0.000 0.511 197 V N 3.012 122.912 119.914 -0.024 0.000 2.270 197 V HA -0.012 4.109 4.120 0.002 0.000 0.245 197 V C -1.256 174.827 176.094 -0.018 0.000 1.043 197 V CA 1.039 63.323 62.300 -0.027 0.000 1.014 197 V CB -1.596 30.211 31.823 -0.027 0.000 0.645 197 V HN 0.425 nan 8.190 nan 0.000 0.447 198 P HA 0.465 nan 4.420 nan 0.000 0.280 198 P C -0.980 176.316 177.300 -0.007 0.000 1.272 198 P CA -0.247 62.847 63.100 -0.009 0.000 0.819 198 P CB 1.491 33.188 31.700 -0.005 0.000 1.122 199 L N -0.295 120.926 121.223 -0.003 0.000 2.283 199 L HA 0.456 4.797 4.340 0.002 0.000 0.259 199 L C 0.733 177.604 176.870 0.002 0.000 1.027 199 L CA -1.063 53.777 54.840 -0.001 0.000 0.828 199 L CB 1.756 43.816 42.059 0.002 0.000 1.380 199 L HN 0.432 nan 8.230 nan 0.000 0.425 200 S N -0.381 115.320 115.700 0.002 0.000 2.585 200 S HA 0.117 4.588 4.470 0.002 0.000 0.273 200 S C 0.648 175.252 174.600 0.006 0.000 1.339 200 S CA -0.620 57.582 58.200 0.004 0.000 1.028 200 S CB 1.336 64.538 63.200 0.003 0.000 0.906 200 S HN 0.598 nan 8.310 nan 0.000 0.528 201 Q N 1.734 121.539 119.800 0.008 0.000 2.096 201 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 201 Q C 1.541 177.548 176.000 0.012 0.000 0.982 201 Q CA 1.617 57.428 55.803 0.012 0.000 0.850 201 Q CB -0.687 28.060 28.738 0.014 0.000 0.901 201 Q HN 0.745 nan 8.270 nan 0.000 0.422 202 N N 0.969 119.675 118.700 0.010 0.000 2.244 202 N HA -0.111 4.630 4.740 0.002 0.000 0.183 202 N C 1.236 176.750 175.510 0.006 0.000 1.016 202 N CA 0.896 53.952 53.050 0.009 0.000 0.866 202 N CB -0.207 38.283 38.487 0.006 0.000 0.980 202 N HN 0.204 nan 8.380 nan 0.000 0.430 203 D N 0.182 120.584 120.400 0.004 0.000 2.144 203 D HA -0.052 4.589 4.640 0.002 0.000 0.199 203 D C 1.951 178.252 176.300 0.002 0.000 0.984 203 D CA 1.052 55.053 54.000 0.001 0.000 0.834 203 D CB -0.595 40.205 40.800 0.000 0.000 0.955 203 D HN 0.300 nan 8.370 nan 0.000 0.465 204 G N 0.515 109.319 108.800 0.007 0.000 2.440 204 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 204 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 204 G C 1.545 176.453 174.900 0.013 0.000 1.154 204 G CA 0.577 45.683 45.100 0.010 0.000 0.767 204 G HN 0.190 nan 8.290 nan 0.000 0.552 205 Q N 0.427 120.237 119.800 0.018 0.000 2.119 205 Q HA -0.006 4.335 4.340 0.002 0.000 0.201 205 Q C 2.551 178.557 176.000 0.010 0.000 0.972 205 Q CA 1.042 56.859 55.803 0.024 0.000 0.847 205 Q CB -0.274 28.480 28.738 0.025 0.000 0.903 205 Q HN 0.507 nan 8.270 nan 0.000 0.433 206 K N 0.356 120.756 120.400 -0.001 0.000 2.057 206 K HA -0.057 4.264 4.320 0.002 0.000 0.207 206 K C 2.230 178.813 176.600 -0.028 0.000 1.049 206 K CA 0.891 57.170 56.287 -0.013 0.000 0.931 206 K CB -0.139 32.353 32.500 -0.012 0.000 0.714 206 K HN 0.137 nan 8.250 nan 0.000 0.440 207 I N 1.206 121.760 120.570 -0.026 0.000 2.163 207 I HA -0.320 3.851 4.170 0.002 0.000 0.243 207 I C 2.260 178.333 176.117 -0.075 0.000 1.085 207 I CA 1.295 62.567 61.300 -0.046 0.000 1.347 207 I CB -0.250 37.734 38.000 -0.028 0.000 1.044 207 I HN 0.140 nan 8.210 nan 0.000 0.408 208 L N -0.220 120.981 121.223 -0.037 0.000 2.042 208 L HA -0.252 4.089 4.340 0.002 0.000 0.210 208 L C 2.546 179.379 176.870 -0.062 0.000 1.076 208 L CA 1.065 55.892 54.840 -0.022 0.000 0.749 208 L CB -0.446 41.663 42.059 0.083 0.000 0.893 208 L HN 0.285 nan 8.230 nan 0.000 0.432 209 L N -0.772 120.429 121.223 -0.037 0.000 2.017 209 L HA -0.188 4.153 4.340 0.002 0.000 0.208 209 L C 2.600 179.406 176.870 -0.107 0.000 1.073 209 L CA 1.770 56.581 54.840 -0.048 0.000 0.745 209 L CB -0.491 41.553 42.059 -0.025 0.000 0.894 209 L HN 0.085 nan 8.230 nan 0.000 0.432 210 S N -0.507 115.126 115.700 -0.112 0.000 2.400 210 S HA -0.135 4.336 4.470 0.002 0.000 0.232 210 S C 1.808 176.277 174.600 -0.219 0.000 1.025 210 S CA 1.397 59.519 58.200 -0.131 0.000 0.993 210 S CB -0.420 62.718 63.200 -0.103 0.000 0.808 210 S HN 0.446 nan 8.310 nan 0.000 0.478 211 L N 1.029 122.042 121.223 -0.351 0.000 2.554 211 L HA 0.026 4.367 4.340 0.002 0.000 0.226 211 L C 2.362 178.684 176.870 -0.914 0.000 1.137 211 L CA 0.375 54.832 54.840 -0.638 0.000 0.863 211 L CB -0.366 41.208 42.059 -0.807 0.000 0.985 211 L HN 0.343 nan 8.230 nan 0.000 0.451 212 Q N -0.788 118.699 119.800 -0.522 0.000 2.124 212 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 212 Q C 2.447 178.386 176.000 -0.100 0.000 0.977 212 Q CA 1.775 57.424 55.803 -0.257 0.000 0.850 212 Q CB -0.051 28.653 28.738 -0.056 0.000 0.901 212 Q HN 0.380 nan 8.270 nan 0.000 0.429 213 S N 0.357 115.987 115.700 -0.115 0.000 2.345 213 S HA -0.049 4.422 4.470 0.002 0.000 0.219 213 S C -0.944 173.637 174.600 -0.031 0.000 1.031 213 S CA 0.778 58.949 58.200 -0.048 0.000 0.984 213 S CB -0.784 62.386 63.200 -0.049 0.000 0.874 213 S HN 0.112 nan 8.310 nan 0.000 0.451 214 P HA -0.095 nan 4.420 nan 0.000 0.217 214 P C 0.975 178.336 177.300 0.102 0.000 1.151 214 P CA 1.033 64.113 63.100 -0.034 0.000 0.849 214 P CB -0.170 31.466 31.700 -0.108 0.000 0.787 215 F N -0.041 119.906 119.950 -0.005 0.000 2.069 215 F HA -0.174 4.354 4.527 0.001 0.000 0.298 215 F C 2.189 177.995 175.800 0.010 0.000 1.113 215 F CA 0.930 58.936 58.000 0.009 0.000 1.214 215 F CB -1.807 37.206 39.000 0.022 0.000 0.978 215 F HN -0.011 nan 8.300 nan 0.000 0.474 216 N N 0.302 119.138 118.700 0.227 0.000 2.166 216 N HA -0.178 4.563 4.740 0.002 0.000 0.186 216 N C 1.835 177.386 175.510 0.068 0.000 1.019 216 N CA 1.134 54.252 53.050 0.113 0.000 0.856 216 N CB -0.476 38.057 38.487 0.076 0.000 0.993 216 N HN 0.476 nan 8.380 nan 0.000 0.426 217 Q N 0.274 120.111 119.800 0.061 0.000 2.084 217 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 217 Q C 2.060 178.076 176.000 0.026 0.000 0.978 217 Q CA 0.821 56.644 55.803 0.032 0.000 0.844 217 Q CB -0.139 28.613 28.738 0.023 0.000 0.898 217 Q HN 0.187 nan 8.270 nan 0.000 0.426 218 L N 0.654 121.913 121.223 0.060 0.000 2.046 218 L HA -0.171 4.170 4.340 0.002 0.000 0.208 218 L C 1.967 178.838 176.870 0.001 0.000 1.077 218 L CA 1.573 56.438 54.840 0.042 0.000 0.747 218 L CB -0.257 41.871 42.059 0.115 0.000 0.896 218 L HN 0.206 nan 8.230 nan 0.000 0.432 219 I N -0.873 119.709 120.570 0.020 0.000 2.179 219 I HA -0.235 3.936 4.170 0.002 0.000 0.242 219 I C 2.405 178.502 176.117 -0.032 0.000 1.088 219 I CA 0.941 62.235 61.300 -0.011 0.000 1.357 219 I CB -0.407 37.595 38.000 0.003 0.000 1.051 219 I HN 0.255 nan 8.210 nan 0.000 0.409 220 E N 0.823 121.012 120.200 -0.019 0.000 2.058 220 E HA -0.274 4.077 4.350 0.002 0.000 0.194 220 E C 2.047 178.617 176.600 -0.050 0.000 0.997 220 E CA 1.304 57.686 56.400 -0.029 0.000 0.801 220 E CB -0.291 29.400 29.700 -0.015 0.000 0.746 220 E HN 0.289 nan 8.360 nan 0.000 0.450 221 K N 0.542 120.906 120.400 -0.061 0.000 2.057 221 K HA -0.084 4.237 4.320 0.002 0.000 0.207 221 K C 2.126 178.639 176.600 -0.144 0.000 1.049 221 K CA 1.777 58.004 56.287 -0.101 0.000 0.931 221 K CB -0.547 31.885 32.500 -0.114 0.000 0.714 221 K HN -0.001 nan 8.250 nan 0.000 0.440 222 T N 1.441 115.910 114.554 -0.141 0.000 2.665 222 T HA -0.158 4.193 4.350 0.002 0.000 0.268 222 T C 1.599 176.229 174.700 -0.116 0.000 1.035 222 T CA 1.777 63.785 62.100 -0.154 0.000 1.151 222 T CB -0.259 68.529 68.868 -0.133 0.000 0.862 222 T HN 0.168 nan 8.240 nan 0.000 0.438 223 L N 0.504 121.673 121.223 -0.089 0.000 2.201 223 L HA -0.045 4.296 4.340 0.002 0.000 0.212 223 L C 2.608 179.447 176.870 -0.050 0.000 1.105 223 L CA 1.177 55.977 54.840 -0.067 0.000 0.775 223 L CB -0.597 41.426 42.059 -0.059 0.000 0.913 223 L HN 0.342 nan 8.230 nan 0.000 0.440 224 E N 0.235 120.397 120.200 -0.062 0.000 2.107 224 E HA -0.035 4.316 4.350 0.002 0.000 0.191 224 E C 0.795 177.375 176.600 -0.033 0.000 0.982 224 E CA 0.327 56.699 56.400 -0.048 0.000 0.809 224 E CB 0.072 29.733 29.700 -0.066 0.000 0.756 224 E HN 0.393 nan 8.360 nan 0.000 0.459 225 L N 1.566 122.744 121.223 -0.074 0.000 2.476 225 L HA 0.107 4.448 4.340 0.002 0.000 0.255 225 L C 0.228 177.187 176.870 0.148 0.000 1.218 225 L CA -0.273 54.559 54.840 -0.013 0.000 0.819 225 L CB 0.207 42.181 42.059 -0.141 0.000 1.119 225 L HN 0.116 nan 8.230 nan 0.000 0.485 226 D N -2.558 118.057 120.400 0.359 0.000 2.732 226 D HA 0.156 4.797 4.640 0.002 0.000 0.292 226 D C 0.381 176.755 176.300 0.124 0.000 1.135 226 D CA -0.627 53.471 54.000 0.163 0.000 1.071 226 D CB 0.528 41.384 40.800 0.093 0.000 1.457 226 D HN 0.618 nan 8.370 nan 0.000 0.547 227 E N -0.274 119.952 120.200 0.043 0.000 2.209 227 E HA -0.257 4.094 4.350 0.002 0.000 0.196 227 E C 1.412 178.006 176.600 -0.010 0.000 0.993 227 E CA 1.569 57.984 56.400 0.024 0.000 0.819 227 E CB -0.350 29.356 29.700 0.011 0.000 0.745 227 E HN 0.367 nan 8.360 nan 0.000 0.477 228 S N 0.141 115.779 115.700 -0.103 0.000 2.474 228 S HA -0.135 4.336 4.470 0.002 0.000 0.235 228 S C 1.262 175.747 174.600 -0.192 0.000 0.997 228 S CA 0.958 59.048 58.200 -0.183 0.000 0.949 228 S CB -0.505 62.532 63.200 -0.271 0.000 0.766 228 S HN 0.509 nan 8.310 nan 0.000 0.517 229 H N -0.198 118.925 119.070 0.087 0.000 2.563 229 H HA 0.417 4.974 4.556 0.002 0.000 0.264 229 H C 0.288 175.730 175.328 0.191 0.000 0.957 229 H CA -0.329 55.819 56.048 0.166 0.000 1.173 229 H CB 0.064 29.978 29.762 0.254 0.000 1.420 229 H HN 0.274 nan 8.280 nan 0.000 0.551 230 L N 0.897 122.236 121.223 0.194 0.000 2.559 230 L HA -0.050 4.291 4.340 0.002 0.000 0.274 230 L C 0.260 177.201 176.870 0.119 0.000 1.205 230 L CA 0.283 55.208 54.840 0.142 0.000 0.907 230 L CB -0.270 41.834 42.059 0.076 0.000 1.153 230 L HN 0.531 nan 8.230 nan 0.000 0.490 231 C N 2.121 121.498 119.300 0.129 0.000 4.397 231 C HA -0.198 4.263 4.460 0.002 0.000 0.291 231 C C 1.751 176.774 174.990 0.056 0.000 1.408 231 C CA 1.096 60.167 59.018 0.088 0.000 1.971 231 C CB -3.264 24.510 27.740 0.058 0.000 1.258 231 C HN 1.050 nan 8.230 nan 0.000 0.795 232 T N -3.446 111.137 114.554 0.048 0.000 3.065 232 T HA 0.505 4.856 4.350 0.002 0.000 0.252 232 T C 0.667 175.270 174.700 -0.161 0.000 1.099 232 T CA 0.984 63.052 62.100 -0.054 0.000 1.063 232 T CB 0.315 69.151 68.868 -0.055 0.000 0.948 232 T HN 1.149 nan 8.240 nan 0.000 0.506 233 A N 0.000 122.718 122.820 -0.170 0.000 2.254 233 A HA 0.000 4.321 4.320 0.002 0.000 0.244 233 A CA 0.000 51.934 52.037 -0.171 0.000 0.836 233 A CB 0.000 18.856 19.000 -0.240 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486