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 3ota_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.593 177.584 0.015 0.000 1.274 0 A CA 0.000 52.047 52.037 0.016 0.000 0.836 0 A CB 0.000 19.015 19.000 0.026 0.000 0.831 3 V N 3.447 123.373 119.914 0.019 0.000 2.685 3 V HA 0.384 4.505 4.120 0.000 0.000 0.244 3 V C 0.942 177.043 176.094 0.011 0.000 1.054 3 V CA 1.379 63.687 62.300 0.014 0.000 1.076 3 V CB 0.490 32.322 31.823 0.015 0.000 0.725 3 V HN 0.876 nan 8.190 nan 0.000 0.467 4 G N -0.459 108.350 108.800 0.015 0.000 2.673 4 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 4 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 4 G C -2.389 172.516 174.900 0.008 0.000 1.450 4 G CA -0.425 44.680 45.100 0.009 0.000 0.837 4 G HN 0.032 nan 8.290 nan 0.000 0.505 5 L N 0.573 121.795 121.223 -0.002 0.000 2.436 5 L HA 0.930 5.270 4.340 0.000 0.000 0.268 5 L C -0.028 176.831 176.870 -0.019 0.000 0.974 5 L CA -0.183 54.654 54.840 -0.006 0.000 0.826 5 L CB 2.059 44.115 42.059 -0.006 0.000 1.291 5 L HN 1.131 nan 8.230 nan 0.000 0.406 6 G N 1.291 110.075 108.800 -0.027 0.000 2.620 6 G HA2 0.644 4.604 3.960 0.000 0.000 0.301 6 G HA3 0.644 4.604 3.960 0.000 0.000 0.301 6 G C -1.572 173.304 174.900 -0.040 0.000 1.347 6 G CA -0.428 44.645 45.100 -0.044 0.000 0.971 6 G HN 0.668 nan 8.290 nan 0.000 0.488 7 T N -0.438 114.094 114.554 -0.037 0.000 2.900 7 T HA 0.633 4.983 4.350 0.000 0.000 0.303 7 T C -2.080 172.609 174.700 -0.018 0.000 1.142 7 T CA -0.453 61.632 62.100 -0.024 0.000 1.007 7 T CB 2.290 71.149 68.868 -0.015 0.000 1.156 7 T HN 0.653 nan 8.240 nan 0.000 0.490 8 D N 1.586 121.987 120.400 0.000 0.000 2.803 8 D HA 0.542 5.182 4.640 0.000 0.000 0.218 8 D C -1.559 174.778 176.300 0.061 0.000 1.245 8 D CA -0.453 53.565 54.000 0.030 0.000 0.821 8 D CB 1.627 42.442 40.800 0.026 0.000 1.626 8 D HN 0.584 nan 8.370 nan 0.000 0.487 9 I N 1.965 122.586 120.570 0.086 0.000 2.509 9 I HA 0.840 5.010 4.170 0.000 0.000 0.293 9 I C -1.492 174.736 176.117 0.184 0.000 1.020 9 I CA -0.613 60.754 61.300 0.112 0.000 1.088 9 I CB 1.464 39.489 38.000 0.042 0.000 1.267 9 I HN 0.537 nan 8.210 nan 0.000 0.430 10 A N 6.055 129.014 122.820 0.231 0.000 2.393 10 A HA 0.457 4.777 4.320 0.000 0.000 0.306 10 A C -0.950 176.774 177.584 0.235 0.000 1.050 10 A CA -0.594 51.578 52.037 0.226 0.000 0.724 10 A CB 1.366 20.506 19.000 0.233 0.000 1.248 10 A HN 0.769 nan 8.150 nan 0.000 0.424 11 E N 2.589 122.889 120.200 0.168 0.000 2.152 11 E HA 0.311 4.661 4.350 0.000 0.000 0.285 11 E C 0.288 176.866 176.600 -0.036 0.000 1.043 11 E CA -0.367 56.065 56.400 0.053 0.000 0.839 11 E CB 0.431 30.163 29.700 0.054 0.000 1.069 11 E HN 0.621 nan 8.360 nan 0.000 0.399 12 I N 3.937 124.462 120.570 -0.076 0.000 2.315 12 I HA -0.238 3.932 4.170 0.000 0.000 0.248 12 I C 2.294 178.392 176.117 -0.031 0.000 1.117 12 I CA 0.996 62.277 61.300 -0.032 0.000 1.404 12 I CB -0.208 37.772 38.000 -0.033 0.000 1.071 12 I HN 0.692 nan 8.210 nan 0.000 0.419 13 E N 1.392 121.563 120.200 -0.048 0.000 2.118 13 E HA -0.235 4.116 4.350 0.000 0.000 0.195 13 E C 2.349 178.925 176.600 -0.041 0.000 0.992 13 E CA 1.090 57.472 56.400 -0.030 0.000 0.804 13 E CB 0.100 29.787 29.700 -0.023 0.000 0.741 13 E HN 0.395 nan 8.360 nan 0.000 0.458 14 R N -0.063 120.402 120.500 -0.059 0.000 2.081 14 R HA -0.103 4.237 4.340 0.000 0.000 0.235 14 R C 2.450 178.682 176.300 -0.114 0.000 1.131 14 R CA 1.352 57.399 56.100 -0.089 0.000 0.960 14 R CB -0.278 29.965 30.300 -0.095 0.000 0.856 14 R HN 0.149 nan 8.270 nan 0.000 0.436 15 V N 1.493 121.363 119.914 -0.074 0.000 2.343 15 V HA -0.221 3.899 4.120 0.000 0.000 0.247 15 V C 2.042 178.172 176.094 0.060 0.000 1.051 15 V CA 1.787 64.093 62.300 0.009 0.000 1.036 15 V CB -0.474 31.385 31.823 0.059 0.000 0.654 15 V HN 0.346 nan 8.190 nan 0.000 0.451 16 E N -0.028 120.193 120.200 0.036 0.000 2.077 16 E HA -0.270 4.080 4.350 0.000 0.000 0.193 16 E C 2.274 178.882 176.600 0.013 0.000 0.989 16 E CA 1.292 57.720 56.400 0.046 0.000 0.800 16 E CB -0.169 29.548 29.700 0.028 0.000 0.746 16 E HN 0.375 nan 8.360 nan 0.000 0.452 17 K N 0.727 121.108 120.400 -0.031 0.000 2.063 17 K HA -0.130 4.190 4.320 0.000 0.000 0.208 17 K C 1.873 178.418 176.600 -0.092 0.000 1.048 17 K CA 1.339 57.593 56.287 -0.056 0.000 0.928 17 K CB -0.435 32.021 32.500 -0.074 0.000 0.713 17 K HN 0.142 nan 8.250 nan 0.000 0.442 18 A N 0.341 123.056 122.820 -0.175 0.000 1.902 18 A HA -0.123 4.197 4.320 0.000 0.000 0.217 18 A C 2.146 179.655 177.584 -0.124 0.000 1.181 18 A CA 1.357 53.186 52.037 -0.346 0.000 0.623 18 A CB -0.629 17.813 19.000 -0.929 0.000 0.818 18 A HN 0.233 nan 8.150 nan 0.000 0.443 19 L N -0.870 120.396 121.223 0.072 0.000 2.093 19 L HA -0.174 4.166 4.340 0.000 0.000 0.208 19 L C 3.032 179.965 176.870 0.104 0.000 1.085 19 L CA 0.986 55.944 54.840 0.196 0.000 0.755 19 L CB -0.473 41.738 42.059 0.253 0.000 0.904 19 L HN 0.439 nan 8.230 nan 0.000 0.435 20 A N -0.060 122.790 122.820 0.049 0.000 2.015 20 A HA -0.165 4.155 4.320 0.000 0.000 0.219 20 A C 2.337 179.930 177.584 0.016 0.000 1.163 20 A CA 1.367 53.421 52.037 0.028 0.000 0.646 20 A CB -0.296 18.709 19.000 0.010 0.000 0.806 20 A HN 0.342 nan 8.150 nan 0.000 0.448 21 R N -1.373 119.125 120.500 -0.002 0.000 2.087 21 R HA 0.137 4.477 4.340 0.000 0.000 0.216 21 R C 1.739 178.044 176.300 0.009 0.000 1.114 21 R CA 1.352 57.445 56.100 -0.011 0.000 1.002 21 R CB 0.021 30.294 30.300 -0.046 0.000 0.903 21 R HN 0.396 nan 8.270 nan 0.000 0.445 22 S N -0.699 115.015 115.700 0.024 0.000 2.559 22 S HA 0.250 4.720 4.470 0.000 0.000 0.226 22 S C 0.930 175.606 174.600 0.127 0.000 1.030 22 S CA 0.155 58.393 58.200 0.063 0.000 0.956 22 S CB 1.191 64.423 63.200 0.052 0.000 0.900 22 S HN 0.594 nan 8.310 nan 0.000 0.510 23 G N 3.200 112.094 108.800 0.156 0.000 2.685 23 G HA2 -0.387 3.573 3.960 0.000 0.000 0.329 23 G HA3 -0.387 3.573 3.960 0.000 0.000 0.329 23 G C 0.684 175.716 174.900 0.220 0.000 1.271 23 G CA 0.947 46.163 45.100 0.192 0.000 1.003 23 G HN 0.400 nan 8.290 nan 0.000 0.549 24 E N 1.306 121.617 120.200 0.185 0.000 2.204 24 E HA -0.076 4.274 4.350 0.000 0.000 0.194 24 E C 2.365 179.038 176.600 0.120 0.000 0.989 24 E CA 1.214 57.719 56.400 0.174 0.000 0.824 24 E CB -0.489 29.316 29.700 0.174 0.000 0.756 24 E HN 0.697 nan 8.360 nan 0.000 0.477 25 N N 0.101 118.878 118.700 0.128 0.000 2.166 25 N HA -0.153 4.587 4.740 0.000 0.000 0.186 25 N C 1.606 177.210 175.510 0.156 0.000 1.019 25 N CA 0.879 54.001 53.050 0.120 0.000 0.856 25 N CB -0.181 38.373 38.487 0.110 0.000 0.993 25 N HN 0.052 nan 8.380 nan 0.000 0.426 26 F N 1.794 121.749 119.950 0.008 0.000 2.118 26 F HA 0.154 4.681 4.527 0.000 0.000 0.293 26 F C 2.259 178.019 175.800 -0.067 0.000 1.102 26 F CA 0.935 58.920 58.000 -0.025 0.000 1.247 26 F CB -0.826 38.159 39.000 -0.026 0.000 1.017 26 F HN -0.046 nan 8.300 nan 0.000 0.475 27 A N 0.893 123.539 122.820 -0.290 0.000 1.940 27 A HA -0.218 4.102 4.320 0.000 0.000 0.219 27 A C 2.365 179.716 177.584 -0.388 0.000 1.176 27 A CA 1.870 53.569 52.037 -0.565 0.000 0.631 27 A CB -0.801 17.829 19.000 -0.616 0.000 0.814 27 A HN 0.485 nan 8.150 nan 0.000 0.446 28 R N -0.913 119.496 120.500 -0.151 0.000 2.115 28 R HA -0.055 4.285 4.340 0.000 0.000 0.230 28 R C 2.369 178.730 176.300 0.101 0.000 1.111 28 R CA 1.281 57.368 56.100 -0.021 0.000 0.976 28 R CB -0.240 30.090 30.300 0.051 0.000 0.870 28 R HN 0.511 nan 8.270 nan 0.000 0.445 29 R N 0.074 120.563 120.500 -0.018 0.000 2.115 29 R HA -0.043 4.297 4.340 0.000 0.000 0.230 29 R C 1.916 178.133 176.300 -0.138 0.000 1.111 29 R CA 0.934 57.003 56.100 -0.052 0.000 0.976 29 R CB -0.024 30.254 30.300 -0.036 0.000 0.870 29 R HN 0.144 nan 8.270 nan 0.000 0.445 30 I N 0.467 120.869 120.570 -0.280 0.000 2.585 30 I HA 0.028 4.198 4.170 0.000 0.000 0.254 30 I C 1.017 177.118 176.117 -0.028 0.000 1.129 30 I CA 0.758 61.827 61.300 -0.385 0.000 1.455 30 I CB -0.464 37.178 38.000 -0.598 0.000 1.111 30 I HN 0.019 nan 8.210 nan 0.000 0.433 31 L N 1.208 122.403 121.223 -0.047 0.000 2.325 31 L HA 0.299 4.639 4.340 0.000 0.000 0.278 31 L C 0.671 177.499 176.870 -0.070 0.000 1.023 31 L CA -0.569 54.249 54.840 -0.036 0.000 0.811 31 L CB 1.594 43.538 42.059 -0.192 0.000 1.249 31 L HN 0.154 nan 8.230 nan 0.000 0.431 32 T N -2.958 111.528 114.554 -0.113 0.000 2.813 32 T HA 0.051 4.401 4.350 0.000 0.000 0.297 32 T C 0.717 175.304 174.700 -0.188 0.000 1.036 32 T CA -0.692 61.236 62.100 -0.286 0.000 1.044 32 T CB 0.967 69.741 68.868 -0.157 0.000 0.993 32 T HN 0.500 nan 8.240 nan 0.000 0.535 33 D N 0.567 120.855 120.400 -0.187 0.000 2.158 33 D HA -0.113 4.527 4.640 0.000 0.000 0.197 33 D C 2.188 178.459 176.300 -0.049 0.000 0.995 33 D CA 1.504 55.448 54.000 -0.092 0.000 0.846 33 D CB -0.529 40.232 40.800 -0.065 0.000 0.941 33 D HN 0.611 nan 8.370 nan 0.000 0.456 34 S N -0.026 115.648 115.700 -0.044 0.000 2.368 34 S HA -0.148 4.322 4.470 0.000 0.000 0.224 34 S C 1.705 176.314 174.600 0.016 0.000 1.029 34 S CA 1.018 59.214 58.200 -0.007 0.000 0.988 34 S CB -0.039 63.160 63.200 -0.003 0.000 0.838 34 S HN 0.230 nan 8.310 nan 0.000 0.462 35 E N 0.521 120.730 120.200 0.015 0.000 2.204 35 E HA -0.036 4.314 4.350 0.000 0.000 0.194 35 E C 1.994 178.617 176.600 0.038 0.000 0.989 35 E CA 0.789 57.236 56.400 0.078 0.000 0.824 35 E CB -0.191 29.565 29.700 0.093 0.000 0.756 35 E HN 0.481 nan 8.360 nan 0.000 0.477 36 L N 1.039 122.218 121.223 -0.072 0.000 2.131 36 L HA -0.210 4.130 4.340 0.000 0.000 0.210 36 L C 2.183 178.895 176.870 -0.263 0.000 1.092 36 L CA 1.147 55.847 54.840 -0.232 0.000 0.759 36 L CB -0.301 41.613 42.059 -0.241 0.000 0.903 36 L HN 0.163 nan 8.230 nan 0.000 0.435 37 E N -0.435 119.731 120.200 -0.055 0.000 2.058 37 E HA -0.310 4.040 4.350 0.000 0.000 0.194 37 E C 2.107 178.704 176.600 -0.005 0.000 0.997 37 E CA 1.357 57.772 56.400 0.025 0.000 0.801 37 E CB -0.075 29.654 29.700 0.048 0.000 0.746 37 E HN 0.333 nan 8.360 nan 0.000 0.450 38 Q N 0.180 119.985 119.800 0.010 0.000 2.245 38 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 38 Q C 1.679 177.489 176.000 -0.316 0.000 0.955 38 Q CA 0.836 56.643 55.803 0.006 0.000 0.870 38 Q CB -0.211 28.660 28.738 0.220 0.000 0.945 38 Q HN 0.299 nan 8.270 nan 0.000 0.461 39 F N -0.106 119.424 119.950 -0.701 0.000 2.113 39 F HA -0.145 4.382 4.527 0.000 0.000 0.297 39 F C 1.659 177.120 175.800 -0.565 0.000 1.103 39 F CA 2.048 59.350 58.000 -1.163 0.000 1.248 39 F CB -0.391 38.138 39.000 -0.784 0.000 0.999 39 F HN 0.253 nan 8.300 nan 0.000 0.475 40 H N -0.754 118.118 119.070 -0.330 0.000 2.456 40 H HA 0.001 4.557 4.556 0.000 0.000 0.296 40 H C 2.178 177.317 175.328 -0.316 0.000 1.079 40 H CA 0.596 56.437 56.048 -0.344 0.000 1.322 40 H CB -0.094 29.599 29.762 -0.116 0.000 1.388 40 H HN 0.382 nan 8.280 nan 0.000 0.538 41 A N 0.419 123.151 122.820 -0.146 0.000 2.123 41 A HA 0.006 4.326 4.320 0.000 0.000 0.214 41 A C 1.371 178.861 177.584 -0.157 0.000 1.152 41 A CA 0.086 52.054 52.037 -0.115 0.000 0.728 41 A CB 0.050 19.016 19.000 -0.056 0.000 0.814 41 A HN 0.242 nan 8.150 nan 0.000 0.464 42 S N -0.333 115.201 115.700 -0.277 0.000 2.572 42 S HA 0.206 4.676 4.470 0.000 0.000 0.279 42 S C 0.721 175.209 174.600 -0.186 0.000 1.341 42 S CA -0.176 57.896 58.200 -0.214 0.000 1.043 42 S CB 0.505 63.527 63.200 -0.296 0.000 0.887 42 S HN 0.427 nan 8.310 nan 0.000 0.516 43 K N 1.845 122.187 120.400 -0.097 0.000 2.372 43 K HA 0.209 4.529 4.320 0.000 0.000 0.200 43 K C -0.162 176.407 176.600 -0.051 0.000 1.022 43 K CA 0.026 56.266 56.287 -0.078 0.000 1.125 43 K CB 0.411 32.882 32.500 -0.048 0.000 0.855 43 K HN 0.481 nan 8.250 nan 0.000 0.524 44 Q N 0.783 120.564 119.800 -0.032 0.000 3.230 44 Q HA 0.144 4.484 4.340 0.000 0.000 0.303 44 Q C 0.071 176.105 176.000 0.056 0.000 0.884 44 Q CA 0.027 55.839 55.803 0.015 0.000 0.859 44 Q CB 1.385 30.149 28.738 0.043 0.000 1.432 44 Q HN 0.240 nan 8.270 nan 0.000 0.403 45 Q N -0.342 119.440 119.800 -0.030 0.000 2.124 45 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 45 Q C 1.792 177.965 176.000 0.288 0.000 0.977 45 Q CA 1.562 57.349 55.803 -0.027 0.000 0.850 45 Q CB 0.167 28.644 28.738 -0.436 0.000 0.901 45 Q HN 0.611 nan 8.270 nan 0.000 0.429 46 G N 1.286 110.201 108.800 0.193 0.000 2.421 46 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 46 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 46 G C 1.362 176.377 174.900 0.192 0.000 1.171 46 G CA 0.586 45.805 45.100 0.198 0.000 0.775 46 G HN 0.216 nan 8.290 nan 0.000 0.543 47 R N -0.699 119.897 120.500 0.160 0.000 2.081 47 R HA 0.006 4.346 4.340 0.000 0.000 0.235 47 R C 2.348 178.767 176.300 0.199 0.000 1.131 47 R CA 1.165 57.348 56.100 0.138 0.000 0.960 47 R CB -0.640 29.715 30.300 0.092 0.000 0.856 47 R HN 0.448 nan 8.270 nan 0.000 0.436 48 F N 1.512 121.530 119.950 0.113 0.000 2.095 48 F HA -0.232 4.295 4.527 0.000 0.000 0.298 48 F C 2.094 177.990 175.800 0.159 0.000 1.104 48 F CA 1.254 59.342 58.000 0.146 0.000 1.232 48 F CB -0.117 38.997 39.000 0.190 0.000 0.987 48 F HN -0.053 nan 8.300 nan 0.000 0.475 49 L N 0.714 122.259 121.223 0.535 0.000 2.109 49 L HA 0.048 4.388 4.340 0.000 0.000 0.207 49 L C 2.449 179.420 176.870 0.168 0.000 1.086 49 L CA 1.844 56.865 54.840 0.302 0.000 0.760 49 L CB -1.334 40.834 42.059 0.182 0.000 0.910 49 L HN 0.176 nan 8.230 nan 0.000 0.437 50 A N -0.535 122.381 122.820 0.160 0.000 1.908 50 A HA -0.253 4.067 4.320 0.000 0.000 0.218 50 A C 2.348 180.022 177.584 0.150 0.000 1.181 50 A CA 2.042 54.159 52.037 0.133 0.000 0.627 50 A CB -0.488 18.569 19.000 0.094 0.000 0.818 50 A HN 0.501 nan 8.150 nan 0.000 0.445 51 K N -1.033 119.418 120.400 0.086 0.000 2.057 51 K HA -0.094 4.226 4.320 0.000 0.000 0.206 51 K C 2.286 178.901 176.600 0.024 0.000 1.050 51 K CA 1.097 57.407 56.287 0.038 0.000 0.935 51 K CB -0.150 32.332 32.500 -0.029 0.000 0.715 51 K HN 0.217 nan 8.250 nan 0.000 0.439 52 R N 0.397 120.892 120.500 -0.008 0.000 2.081 52 R HA -0.106 4.234 4.340 0.000 0.000 0.235 52 R C 2.115 178.455 176.300 0.068 0.000 1.131 52 R CA 1.186 57.283 56.100 -0.005 0.000 0.960 52 R CB -0.983 29.309 30.300 -0.014 0.000 0.856 52 R HN 0.231 nan 8.270 nan 0.000 0.436 53 F N 1.472 121.401 119.950 -0.035 0.000 2.095 53 F HA -0.220 4.307 4.527 0.000 0.000 0.298 53 F C 2.297 178.137 175.800 0.066 0.000 1.104 53 F CA 1.740 59.736 58.000 -0.007 0.000 1.232 53 F CB -0.330 38.656 39.000 -0.024 0.000 0.987 53 F HN 0.080 nan 8.300 nan 0.000 0.475 54 A N 0.226 123.200 122.820 0.257 0.000 1.902 54 A HA -0.100 4.220 4.320 0.000 0.000 0.217 54 A C 2.381 179.963 177.584 -0.004 0.000 1.181 54 A CA 1.823 53.943 52.037 0.138 0.000 0.623 54 A CB -1.586 17.502 19.000 0.146 0.000 0.818 54 A HN 0.505 nan 8.150 nan 0.000 0.443 55 A N -0.257 122.552 122.820 -0.018 0.000 1.908 55 A HA -0.186 4.134 4.320 0.000 0.000 0.218 55 A C 2.141 179.622 177.584 -0.172 0.000 1.181 55 A CA 1.909 53.902 52.037 -0.073 0.000 0.627 55 A CB -0.411 18.555 19.000 -0.057 0.000 0.818 55 A HN 0.560 nan 8.150 nan 0.000 0.445 56 K N -0.529 119.764 120.400 -0.179 0.000 2.062 56 K HA -0.078 4.242 4.320 0.000 0.000 0.205 56 K C 2.003 178.265 176.600 -0.563 0.000 1.051 56 K CA 1.244 57.312 56.287 -0.364 0.000 0.941 56 K CB -0.170 32.318 32.500 -0.020 0.000 0.719 56 K HN 0.556 nan 8.250 nan 0.000 0.440 57 E N 0.804 120.785 120.200 -0.365 0.000 2.085 57 E HA -0.208 4.142 4.350 0.000 0.000 0.194 57 E C 2.106 178.526 176.600 -0.300 0.000 0.994 57 E CA 1.200 57.385 56.400 -0.359 0.000 0.801 57 E CB -0.135 29.416 29.700 -0.249 0.000 0.743 57 E HN 0.308 nan 8.360 nan 0.000 0.453 58 A N 1.620 124.306 122.820 -0.224 0.000 1.902 58 A HA -0.119 4.201 4.320 0.000 0.000 0.217 58 A C 2.427 179.874 177.584 -0.229 0.000 1.181 58 A CA 1.788 53.724 52.037 -0.168 0.000 0.623 58 A CB -0.580 18.360 19.000 -0.101 0.000 0.818 58 A HN 0.292 nan 8.150 nan 0.000 0.443 59 A N 0.294 122.897 122.820 -0.363 0.000 1.902 59 A HA -0.109 4.211 4.320 0.000 0.000 0.217 59 A C 2.526 179.859 177.584 -0.418 0.000 1.181 59 A CA 2.401 54.197 52.037 -0.401 0.000 0.623 59 A CB -0.976 17.664 19.000 -0.601 0.000 0.818 59 A HN 1.052 nan 8.150 nan 0.000 0.443 60 S N -0.121 115.191 115.700 -0.646 0.000 2.402 60 S HA -0.153 4.317 4.470 0.000 0.000 0.229 60 S C 1.816 176.331 174.600 -0.141 0.000 1.021 60 S CA 1.428 59.435 58.200 -0.321 0.000 0.974 60 S CB -0.337 62.637 63.200 -0.376 0.000 0.800 60 S HN 0.615 nan 8.310 nan 0.000 0.484 61 K N 1.497 121.802 120.400 -0.158 0.000 2.097 61 K HA 0.171 4.491 4.320 0.000 0.000 0.205 61 K C 2.543 179.110 176.600 -0.054 0.000 1.050 61 K CA 1.046 57.280 56.287 -0.088 0.000 0.938 61 K CB -0.501 31.950 32.500 -0.081 0.000 0.718 61 K HN 0.489 nan 8.250 nan 0.000 0.442 62 A N 1.305 124.090 122.820 -0.058 0.000 1.972 62 A HA -0.139 4.181 4.320 0.000 0.000 0.219 62 A C 2.040 179.625 177.584 0.002 0.000 1.169 62 A CA 1.077 53.101 52.037 -0.023 0.000 0.635 62 A CB -0.382 18.607 19.000 -0.018 0.000 0.810 62 A HN 0.201 nan 8.150 nan 0.000 0.446 63 L N -1.166 120.068 121.223 0.018 0.000 2.217 63 L HA 0.164 4.504 4.340 0.000 0.000 0.211 63 L C 1.701 178.581 176.870 0.017 0.000 1.107 63 L CA 1.869 56.734 54.840 0.042 0.000 0.783 63 L CB -0.314 41.807 42.059 0.103 0.000 0.919 63 L HN 0.740 nan 8.230 nan 0.000 0.442 64 G N -2.392 106.409 108.800 0.001 0.000 2.159 64 G HA2 -0.324 3.636 3.960 0.000 0.000 0.227 64 G HA3 -0.324 3.636 3.960 0.000 0.000 0.227 64 G C 0.935 175.829 174.900 -0.010 0.000 0.986 64 G CA 0.873 45.969 45.100 -0.007 0.000 0.651 64 G HN 0.479 nan 8.290 nan 0.000 0.523 65 T N -2.121 112.429 114.554 -0.007 0.000 3.000 65 T HA 0.525 4.875 4.350 0.000 0.000 0.248 65 T C 2.140 176.820 174.700 -0.032 0.000 1.034 65 T CA 1.488 63.580 62.100 -0.013 0.000 1.060 65 T CB 0.745 69.611 68.868 -0.003 0.000 0.983 65 T HN 2.291 nan 8.240 nan 0.000 0.482 66 G N 2.172 110.941 108.800 -0.051 0.000 2.697 66 G HA2 -0.134 3.826 3.960 0.000 0.000 0.240 66 G HA3 -0.134 3.826 3.960 0.000 0.000 0.240 66 G C -0.431 174.399 174.900 -0.117 0.000 1.346 66 G CA -0.324 44.719 45.100 -0.096 0.000 0.887 66 G HN 0.508 nan 8.290 nan 0.000 0.569 67 I N 2.248 122.705 120.570 -0.188 0.000 2.256 67 I HA 0.584 4.754 4.170 0.000 0.000 0.294 67 I C 0.991 177.034 176.117 -0.123 0.000 1.127 67 I CA 1.017 62.174 61.300 -0.238 0.000 1.247 67 I CB -0.863 36.839 38.000 -0.497 0.000 1.460 67 I HN 1.541 nan 8.210 nan 0.000 0.511 68 A N 5.201 127.974 122.820 -0.079 0.000 2.452 68 A HA 0.479 4.799 4.320 0.000 0.000 0.294 68 A C -0.307 177.256 177.584 -0.035 0.000 1.010 68 A CA -0.497 51.513 52.037 -0.045 0.000 0.613 68 A CB 0.817 19.796 19.000 -0.035 0.000 1.363 68 A HN 0.388 nan 8.150 nan 0.000 0.463 69 Q N -1.143 118.642 119.800 -0.025 0.000 2.475 69 Q HA -0.236 4.104 4.340 0.000 0.000 0.280 69 Q C 1.157 177.141 176.000 -0.027 0.000 1.234 69 Q CA 2.389 58.178 55.803 -0.022 0.000 0.873 69 Q CB -2.168 26.558 28.738 -0.020 0.000 1.256 69 Q HN 2.861 nan 8.270 nan 0.000 0.475 70 G N -2.324 106.458 108.800 -0.030 0.000 2.199 70 G HA2 -0.335 3.626 3.960 0.000 0.000 0.254 70 G HA3 -0.335 3.626 3.960 0.000 0.000 0.254 70 G C 0.224 175.094 174.900 -0.050 0.000 0.982 70 G CA 0.114 45.194 45.100 -0.034 0.000 0.632 70 G HN 0.401 nan 8.290 nan 0.000 0.529 71 V N 2.424 122.306 119.914 -0.054 0.000 2.498 71 V HA 0.646 4.766 4.120 0.000 0.000 0.279 71 V C 0.923 176.973 176.094 -0.075 0.000 1.048 71 V CA 0.589 62.847 62.300 -0.071 0.000 0.967 71 V CB 1.170 32.977 31.823 -0.027 0.000 0.988 71 V HN 0.828 nan 8.190 nan 0.000 0.473 72 T N 0.952 115.454 114.554 -0.087 0.000 2.907 72 T HA 0.522 4.872 4.350 0.000 0.000 0.290 72 T C 0.647 175.343 174.700 -0.007 0.000 1.066 72 T CA -0.524 61.528 62.100 -0.080 0.000 1.012 72 T CB 1.131 69.962 68.868 -0.062 0.000 1.184 72 T HN 0.134 nan 8.240 nan 0.000 0.522 73 F N 0.228 120.201 119.950 0.039 0.000 2.202 73 F HA -0.007 4.520 4.527 0.000 0.000 0.301 73 F C 2.493 178.421 175.800 0.213 0.000 1.082 73 F CA 1.578 59.654 58.000 0.126 0.000 1.313 73 F CB -0.804 38.186 39.000 -0.016 0.000 1.024 73 F HN 0.756 nan 8.300 nan 0.000 0.495 74 H N -1.357 117.831 119.070 0.196 0.000 2.545 74 H HA -0.097 4.459 4.556 0.000 0.000 0.282 74 H C 0.932 176.239 175.328 -0.035 0.000 1.020 74 H CA 0.418 56.512 56.048 0.077 0.000 1.243 74 H CB -0.031 29.754 29.762 0.039 0.000 1.377 74 H HN 0.154 nan 8.280 nan 0.000 0.581 75 D N 0.018 120.381 120.400 -0.061 0.000 2.349 75 D HA 0.007 4.647 4.640 0.000 0.000 0.224 75 D C -0.567 175.320 176.300 -0.689 0.000 1.029 75 D CA 0.553 54.298 54.000 -0.424 0.000 0.879 75 D CB 0.106 40.511 40.800 -0.659 0.000 0.906 75 D HN 0.193 nan 8.370 nan 0.000 0.528 76 F N -0.116 119.850 119.950 0.027 0.000 2.518 76 F HA 0.372 4.899 4.527 0.000 0.000 0.323 76 F C 0.347 176.157 175.800 0.018 0.000 1.129 76 F CA -0.777 57.227 58.000 0.006 0.000 0.920 76 F CB 2.002 40.999 39.000 -0.006 0.000 1.160 76 F HN -0.484 nan 8.300 nan 0.000 0.440 77 T N 4.845 119.481 114.554 0.138 0.000 2.812 77 T HA 0.562 4.912 4.350 0.000 0.000 0.282 77 T C -0.529 174.196 174.700 0.042 0.000 0.990 77 T CA -0.503 61.642 62.100 0.076 0.000 0.960 77 T CB 1.166 70.052 68.868 0.029 0.000 0.948 77 T HN 0.171 nan 8.240 nan 0.000 0.438 78 I N 3.871 124.451 120.570 0.018 0.000 2.336 78 I HA 0.518 4.688 4.170 0.000 0.000 0.292 78 I C 0.821 176.887 176.117 -0.085 0.000 0.991 78 I CA -0.513 60.747 61.300 -0.067 0.000 1.227 78 I CB 0.957 38.901 38.000 -0.092 0.000 1.366 78 I HN 0.774 nan 8.210 nan 0.000 0.466 79 S N 5.639 121.235 115.700 -0.174 0.000 2.851 79 S HA 0.774 5.245 4.470 0.000 0.000 0.317 79 S C -0.904 173.461 174.600 -0.392 0.000 1.144 79 S CA -0.738 57.392 58.200 -0.117 0.000 0.862 79 S CB 2.325 65.515 63.200 -0.016 0.000 1.259 79 S HN 0.626 nan 8.310 nan 0.000 0.564 80 H N 0.049 119.128 119.070 0.014 0.000 2.930 80 H HA 0.574 5.130 4.556 0.000 0.000 0.371 80 H C -1.099 174.237 175.328 0.013 0.000 1.169 80 H CA -0.544 55.510 56.048 0.011 0.000 1.157 80 H CB 1.204 30.974 29.762 0.012 0.000 1.789 80 H HN 0.817 nan 8.280 nan 0.000 0.547 81 D N 0.286 120.759 120.400 0.121 0.000 2.433 81 D HA 0.090 4.730 4.640 0.000 0.000 0.255 81 D C 0.581 176.929 176.300 0.080 0.000 1.226 81 D CA -0.649 53.397 54.000 0.077 0.000 1.015 81 D CB 0.889 41.718 40.800 0.047 0.000 1.091 81 D HN 0.490 nan 8.370 nan 0.000 0.527 82 K N -0.821 119.610 120.400 0.052 0.000 2.362 82 K HA 0.039 4.359 4.320 0.000 0.000 0.200 82 K C 1.549 178.171 176.600 0.036 0.000 1.046 82 K CA 0.685 56.997 56.287 0.041 0.000 0.952 82 K CB -0.165 32.352 32.500 0.030 0.000 0.753 82 K HN 0.372 nan 8.250 nan 0.000 0.466 83 L N -0.653 120.595 121.223 0.041 0.000 2.607 83 L HA 0.139 4.479 4.340 0.000 0.000 0.228 83 L C 1.101 177.996 176.870 0.042 0.000 1.123 83 L CA 0.312 55.173 54.840 0.035 0.000 0.890 83 L CB 0.272 42.351 42.059 0.032 0.000 1.103 83 L HN 0.426 nan 8.230 nan 0.000 0.468 84 G N 0.672 109.512 108.800 0.065 0.000 2.179 84 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 84 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 84 G C 0.304 175.303 174.900 0.164 0.000 0.990 84 G CA -0.132 45.015 45.100 0.079 0.000 0.646 84 G HN 0.305 nan 8.290 nan 0.000 0.517 85 K N 2.057 122.533 120.400 0.126 0.000 2.412 85 K HA 0.397 4.717 4.320 0.000 0.000 0.281 85 K C -2.002 174.652 176.600 0.091 0.000 1.027 85 K CA -1.262 55.086 56.287 0.103 0.000 0.989 85 K CB 0.952 33.487 32.500 0.059 0.000 0.935 85 K HN 0.152 nan 8.250 nan 0.000 0.475 86 P HA 0.162 nan 4.420 nan 0.000 0.279 86 P C -1.034 176.165 177.300 -0.167 0.000 1.239 86 P CA -0.204 62.756 63.100 -0.233 0.000 0.789 86 P CB 0.890 32.492 31.700 -0.164 0.000 0.933 87 L N 2.521 123.606 121.223 -0.230 0.000 2.381 87 L HA 0.555 4.895 4.340 0.000 0.000 0.268 87 L C -0.288 176.513 176.870 -0.114 0.000 0.997 87 L CA -1.187 53.577 54.840 -0.127 0.000 0.818 87 L CB 2.116 44.118 42.059 -0.095 0.000 1.310 87 L HN 0.235 nan 8.230 nan 0.000 0.416 88 L N 3.789 124.971 121.223 -0.068 0.000 2.333 88 L HA 0.672 5.012 4.340 0.000 0.000 0.280 88 L C -1.053 175.811 176.870 -0.009 0.000 1.004 88 L CA 0.013 54.839 54.840 -0.023 0.000 0.820 88 L CB 1.461 43.520 42.059 -0.000 0.000 1.247 88 L HN 0.406 nan 8.230 nan 0.000 0.416 89 I N 5.687 126.263 120.570 0.011 0.000 2.498 89 I HA 0.392 4.562 4.170 0.000 0.000 0.290 89 I C -0.731 175.384 176.117 -0.004 0.000 1.032 89 I CA -0.672 60.624 61.300 -0.006 0.000 1.073 89 I CB 1.972 39.961 38.000 -0.018 0.000 1.251 89 I HN 0.501 nan 8.210 nan 0.000 0.426 90 L N 4.988 126.188 121.223 -0.038 0.000 2.360 90 L HA 0.653 4.993 4.340 0.000 0.000 0.271 90 L C 0.243 177.031 176.870 -0.136 0.000 1.057 90 L CA -0.255 54.514 54.840 -0.119 0.000 0.803 90 L CB 1.713 43.705 42.059 -0.111 0.000 1.207 90 L HN 0.742 nan 8.230 nan 0.000 0.445 91 S N -0.306 115.269 115.700 -0.208 0.000 2.776 91 S HA 0.866 5.336 4.470 0.000 0.000 0.292 91 S C 0.026 174.519 174.600 -0.178 0.000 1.187 91 S CA -0.218 57.892 58.200 -0.150 0.000 0.834 91 S CB 1.287 64.424 63.200 -0.105 0.000 1.199 91 S HN 1.171 nan 8.310 nan 0.000 0.514 92 G N 1.298 110.027 108.800 -0.117 0.000 2.582 92 G HA2 -0.367 3.593 3.960 0.000 0.000 0.288 92 G HA3 -0.367 3.593 3.960 0.000 0.000 0.288 92 G C 0.661 175.493 174.900 -0.114 0.000 1.247 92 G CA 1.215 46.252 45.100 -0.104 0.000 0.972 92 G HN 1.184 nan 8.290 nan 0.000 0.557 93 Q N 0.248 119.981 119.800 -0.113 0.000 2.167 93 Q HA 0.242 4.582 4.340 0.000 0.000 0.202 93 Q C 2.949 178.876 176.000 -0.120 0.000 0.970 93 Q CA 3.031 58.777 55.803 -0.096 0.000 0.855 93 Q CB -0.801 27.891 28.738 -0.076 0.000 0.911 93 Q HN 1.379 nan 8.270 nan 0.000 0.438 94 A N 0.303 123.001 122.820 -0.204 0.000 1.883 94 A HA -0.109 4.211 4.320 0.000 0.000 0.217 94 A C 2.293 179.785 177.584 -0.153 0.000 1.186 94 A CA 2.005 53.903 52.037 -0.232 0.000 0.624 94 A CB -1.211 17.443 19.000 -0.578 0.000 0.822 94 A HN 0.528 nan 8.150 nan 0.000 0.444 95 A N -0.682 122.044 122.820 -0.157 0.000 1.930 95 A HA -0.097 4.223 4.320 0.000 0.000 0.217 95 A C 1.925 179.469 177.584 -0.067 0.000 1.175 95 A CA 1.595 53.572 52.037 -0.100 0.000 0.627 95 A CB -0.362 18.581 19.000 -0.095 0.000 0.815 95 A HN 0.460 nan 8.150 nan 0.000 0.443 96 E N 0.315 120.475 120.200 -0.067 0.000 2.077 96 E HA -0.131 4.219 4.350 0.000 0.000 0.193 96 E C 2.057 178.634 176.600 -0.038 0.000 0.989 96 E CA 0.959 57.331 56.400 -0.047 0.000 0.800 96 E CB -0.495 29.179 29.700 -0.044 0.000 0.746 96 E HN 0.681 nan 8.360 nan 0.000 0.452 97 L N 0.445 121.644 121.223 -0.041 0.000 2.056 97 L HA -0.113 4.227 4.340 0.000 0.000 0.207 97 L C 2.531 179.389 176.870 -0.020 0.000 1.078 97 L CA 1.074 55.898 54.840 -0.027 0.000 0.749 97 L CB -0.552 41.493 42.059 -0.024 0.000 0.901 97 L HN 0.054 nan 8.230 nan 0.000 0.433 98 A N -0.708 122.098 122.820 -0.024 0.000 1.972 98 A HA -0.174 4.146 4.320 0.000 0.000 0.219 98 A C 2.508 180.082 177.584 -0.016 0.000 1.169 98 A CA 1.999 54.027 52.037 -0.015 0.000 0.635 98 A CB -0.476 18.515 19.000 -0.016 0.000 0.810 98 A HN 0.362 nan 8.150 nan 0.000 0.446 99 S N -0.425 115.262 115.700 -0.022 0.000 2.368 99 S HA -0.165 4.305 4.470 0.000 0.000 0.224 99 S C 2.079 176.670 174.600 -0.015 0.000 1.029 99 S CA 1.385 59.573 58.200 -0.019 0.000 0.988 99 S CB -0.284 62.902 63.200 -0.023 0.000 0.838 99 S HN 0.710 nan 8.310 nan 0.000 0.462 100 Q N 0.453 120.244 119.800 -0.015 0.000 2.170 100 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 100 Q C 1.653 177.648 176.000 -0.008 0.000 0.976 100 Q CA 0.930 56.726 55.803 -0.012 0.000 0.858 100 Q CB -0.275 28.456 28.738 -0.013 0.000 0.907 100 Q HN 0.464 nan 8.270 nan 0.000 0.433 101 L N 0.407 121.626 121.223 -0.007 0.000 2.599 101 L HA -0.019 4.321 4.340 0.000 0.000 0.230 101 L C 0.153 177.022 176.870 -0.002 0.000 1.141 101 L CA 0.184 55.022 54.840 -0.004 0.000 0.877 101 L CB -0.023 42.035 42.059 -0.001 0.000 1.009 101 L HN 0.265 nan 8.230 nan 0.000 0.447 102 Q N -0.852 118.945 119.800 -0.005 0.000 2.475 102 Q HA -0.173 4.167 4.340 0.000 0.000 0.280 102 Q C -0.135 175.863 176.000 -0.003 0.000 1.234 102 Q CA -0.030 55.770 55.803 -0.004 0.000 0.873 102 Q CB -2.086 26.651 28.738 -0.003 0.000 1.256 102 Q HN 0.229 nan 8.270 nan 0.000 0.475 103 V N 0.881 120.792 119.914 -0.004 0.000 2.540 103 V HA -0.080 4.040 4.120 0.000 0.000 0.297 103 V C 1.359 177.446 176.094 -0.011 0.000 1.024 103 V CA 1.267 63.565 62.300 -0.004 0.000 1.105 103 V CB 1.122 32.942 31.823 -0.004 0.000 0.938 103 V HN 0.355 nan 8.190 nan 0.000 0.482 104 E N 2.754 122.949 120.200 -0.009 0.000 2.474 104 E HA 0.221 4.571 4.350 0.000 0.000 0.215 104 E C -0.001 176.579 176.600 -0.034 0.000 0.867 104 E CA -0.010 56.381 56.400 -0.016 0.000 1.135 104 E CB 0.624 30.321 29.700 -0.005 0.000 1.147 104 E HN 0.689 nan 8.360 nan 0.000 0.534 105 N N 0.710 119.385 118.700 -0.042 0.000 2.260 105 N HA 0.408 5.149 4.740 0.000 0.000 0.293 105 N C -1.259 174.130 175.510 -0.201 0.000 1.058 105 N CA -0.316 52.662 53.050 -0.121 0.000 0.824 105 N CB 2.522 40.978 38.487 -0.052 0.000 1.551 105 N HN -0.085 nan 8.380 nan 0.000 0.475 106 I N 1.801 122.151 120.570 -0.367 0.000 2.498 106 I HA 0.304 4.474 4.170 0.000 0.000 0.290 106 I C -1.002 174.818 176.117 -0.494 0.000 1.032 106 I CA -0.566 60.563 61.300 -0.284 0.000 1.073 106 I CB 1.540 39.464 38.000 -0.128 0.000 1.251 106 I HN 0.407 nan 8.210 nan 0.000 0.426 107 H N 5.568 124.634 119.070 -0.007 0.000 2.600 107 H HA 0.703 5.259 4.556 0.000 0.000 0.357 107 H C -1.218 174.099 175.328 -0.018 0.000 1.106 107 H CA -0.715 55.326 56.048 -0.012 0.000 1.193 107 H CB 2.357 32.114 29.762 -0.009 0.000 1.594 107 H HN 0.365 nan 8.280 nan 0.000 0.526 108 L N 1.654 122.924 121.223 0.078 0.000 2.431 108 L HA 0.729 5.069 4.340 0.000 0.000 0.266 108 L C -0.941 175.944 176.870 0.025 0.000 0.978 108 L CA -0.201 54.654 54.840 0.025 0.000 0.822 108 L CB 2.252 44.298 42.059 -0.021 0.000 1.310 108 L HN 0.589 nan 8.230 nan 0.000 0.409 109 S N 4.378 120.088 115.700 0.017 0.000 2.549 109 S HA 0.867 5.337 4.470 0.000 0.000 0.280 109 S C -1.131 173.477 174.600 0.012 0.000 1.109 109 S CA -0.542 57.668 58.200 0.017 0.000 0.905 109 S CB 1.041 64.253 63.200 0.020 0.000 1.081 109 S HN 0.591 nan 8.310 nan 0.000 0.477 110 I N 2.114 122.696 120.570 0.020 0.000 2.730 110 I HA 0.593 4.763 4.170 0.000 0.000 0.298 110 I C -0.541 175.595 176.117 0.031 0.000 1.089 110 I CA -0.545 60.769 61.300 0.023 0.000 1.041 110 I CB 2.379 40.392 38.000 0.022 0.000 1.235 110 I HN 0.563 nan 8.210 nan 0.000 0.423 111 S N 3.353 119.075 115.700 0.037 0.000 2.536 111 S HA 0.614 5.084 4.470 0.000 0.000 0.271 111 S C -2.091 172.542 174.600 0.054 0.000 1.134 111 S CA -0.650 57.574 58.200 0.041 0.000 0.897 111 S CB 1.494 64.716 63.200 0.038 0.000 1.094 111 S HN 0.742 nan 8.310 nan 0.000 0.473 112 D N 1.435 121.866 120.400 0.051 0.000 2.601 112 D HA 0.676 5.316 4.640 0.000 0.000 0.230 112 D C -0.243 176.091 176.300 0.057 0.000 1.106 112 D CA -0.557 53.482 54.000 0.065 0.000 0.873 112 D CB 1.379 42.212 40.800 0.055 0.000 1.515 112 D HN 0.556 nan 8.370 nan 0.000 0.468 113 E N 0.199 120.443 120.200 0.073 0.000 2.504 113 E HA 0.401 4.751 4.350 0.000 0.000 0.235 113 E C 1.071 177.664 176.600 -0.012 0.000 0.827 113 E CA -0.938 55.490 56.400 0.046 0.000 0.903 113 E CB 0.963 30.713 29.700 0.083 0.000 1.622 113 E HN 0.268 nan 8.360 nan 0.000 0.392 114 R N -0.884 119.569 120.500 -0.078 0.000 2.091 114 R HA -0.156 4.184 4.340 0.000 0.000 0.238 114 R C 1.130 177.171 176.300 -0.432 0.000 1.136 114 R CA 2.157 58.088 56.100 -0.281 0.000 0.959 114 R CB -0.311 29.740 30.300 -0.415 0.000 0.856 114 R HN 0.679 nan 8.270 nan 0.000 0.437 115 H N -3.089 115.911 119.070 -0.117 0.000 2.885 115 H HA 0.211 4.767 4.556 0.000 0.000 0.260 115 H C -0.655 174.305 175.328 -0.613 0.000 0.985 115 H CA -0.027 55.789 56.048 -0.387 0.000 1.210 115 H CB 0.683 30.124 29.762 -0.534 0.000 1.466 115 H HN 0.053 nan 8.280 nan 0.000 0.493 116 Y N -0.084 120.283 120.300 0.112 0.000 2.477 116 Y HA 0.655 5.205 4.550 0.000 0.000 0.347 116 Y C -0.158 175.778 175.900 0.060 0.000 0.981 116 Y CA -1.272 56.879 58.100 0.084 0.000 1.033 116 Y CB 1.684 40.191 38.460 0.079 0.000 1.245 116 Y HN 0.043 nan 8.280 nan 0.000 0.455 120 T N 0.581 115.131 114.554 -0.007 0.000 2.912 120 T HA 0.681 5.031 4.350 0.000 0.000 0.299 120 T C -1.138 173.557 174.700 -0.008 0.000 1.052 120 T CA -0.441 61.653 62.100 -0.011 0.000 0.996 120 T CB 1.700 70.565 68.868 -0.004 0.000 1.070 120 T HN 1.104 nan 8.240 nan 0.000 0.465 121 V N 3.540 123.447 119.914 -0.013 0.000 2.709 121 V HA 0.627 4.747 4.120 0.000 0.000 0.308 121 V C -0.875 175.230 176.094 0.020 0.000 1.062 121 V CA -0.780 61.520 62.300 0.000 0.000 0.901 121 V CB 1.972 33.774 31.823 -0.036 0.000 1.003 121 V HN 0.776 nan 8.190 nan 0.000 0.425 122 I N 4.887 125.496 120.570 0.065 0.000 2.498 122 I HA 0.514 4.684 4.170 0.000 0.000 0.290 122 I C -0.970 175.213 176.117 0.110 0.000 1.032 122 I CA -0.547 60.800 61.300 0.078 0.000 1.073 122 I CB 2.087 40.135 38.000 0.079 0.000 1.251 122 I HN 0.312 nan 8.210 nan 0.000 0.426 123 L N 5.606 126.871 121.223 0.070 0.000 2.307 123 L HA 0.594 4.934 4.340 0.000 0.000 0.284 123 L C -0.280 176.628 176.870 0.063 0.000 1.023 123 L CA -0.448 54.426 54.840 0.056 0.000 0.810 123 L CB 1.761 43.839 42.059 0.033 0.000 1.231 123 L HN 0.609 nan 8.230 nan 0.000 0.423 124 E N 3.257 123.496 120.200 0.066 0.000 2.248 124 E HA 0.437 4.787 4.350 0.000 0.000 0.267 124 E C -0.942 175.681 176.600 0.037 0.000 0.877 124 E CA -0.784 55.656 56.400 0.067 0.000 0.759 124 E CB 2.321 32.098 29.700 0.129 0.000 1.182 124 E HN 0.516 nan 8.360 nan 0.000 0.418 125 R N 0.000 120.517 120.500 0.028 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.110 56.100 0.017 0.000 0.921 125 R CB 0.000 30.307 30.300 0.012 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535