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 1w4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.100 121.312 120.200 0.020 0.000 2.275 2 E HA 0.334 4.685 4.350 0.002 0.000 0.270 2 E C -0.901 175.718 176.600 0.031 0.000 0.882 2 E CA -0.461 55.954 56.400 0.025 0.000 0.758 2 E CB 1.556 31.270 29.700 0.024 0.000 1.195 2 E HN 0.585 nan 8.360 nan 0.000 0.419 3 T N 0.856 115.431 114.554 0.035 0.000 2.868 3 T HA 0.380 4.731 4.350 0.002 0.000 0.292 3 T C 1.269 176.001 174.700 0.055 0.000 1.028 3 T CA 0.062 62.186 62.100 0.039 0.000 1.059 3 T CB 1.558 70.448 68.868 0.036 0.000 0.991 3 T HN 0.512 nan 8.240 nan 0.000 0.531 4 A N 1.677 124.531 122.820 0.057 0.000 1.933 4 A HA 0.167 4.488 4.320 0.002 0.000 0.218 4 A C 2.632 180.285 177.584 0.116 0.000 1.175 4 A CA 1.760 53.846 52.037 0.082 0.000 0.628 4 A CB -1.487 17.553 19.000 0.066 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.444 5 A N -0.176 122.692 122.820 0.079 0.000 1.898 5 A HA 0.185 4.506 4.320 0.002 0.000 0.216 5 A C 2.491 180.162 177.584 0.144 0.000 1.181 5 A CA 1.992 54.080 52.037 0.085 0.000 0.620 5 A CB -0.959 18.059 19.000 0.029 0.000 0.819 5 A HN 1.041 nan 8.150 nan 0.000 0.442 6 A N -0.315 122.566 122.820 0.102 0.000 1.930 6 A HA -0.127 4.194 4.320 0.002 0.000 0.217 6 A C 2.114 179.756 177.584 0.098 0.000 1.175 6 A CA 1.897 53.990 52.037 0.093 0.000 0.627 6 A CB -0.403 18.632 19.000 0.059 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.442 119.018 120.400 0.100 0.000 2.097 7 K HA -0.133 4.188 4.320 0.002 0.000 0.205 7 K C 1.747 178.395 176.600 0.080 0.000 1.050 7 K CA 1.458 57.786 56.287 0.069 0.000 0.938 7 K CB -0.314 32.228 32.500 0.070 0.000 0.718 7 K HN 0.408 nan 8.250 nan 0.000 0.442 8 F N 2.207 122.188 119.950 0.052 0.000 2.134 8 F HA -0.142 4.385 4.527 0.001 0.000 0.299 8 F C 1.789 177.637 175.800 0.080 0.000 1.097 8 F CA 1.651 59.726 58.000 0.124 0.000 1.264 8 F CB 0.015 39.099 39.000 0.140 0.000 1.001 8 F HN 0.109 nan 8.300 nan 0.000 0.479 9 E N -0.028 120.313 120.200 0.234 0.000 2.077 9 E HA -0.260 4.091 4.350 0.002 0.000 0.193 9 E C 2.323 178.917 176.600 -0.010 0.000 0.989 9 E CA 1.184 57.662 56.400 0.129 0.000 0.800 9 E CB -0.298 29.500 29.700 0.164 0.000 0.746 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 R N 1.007 121.492 120.500 -0.026 0.000 2.075 10 R HA -0.158 4.184 4.340 0.002 0.000 0.232 10 R C 2.098 178.321 176.300 -0.129 0.000 1.126 10 R CA 1.511 57.583 56.100 -0.046 0.000 0.963 10 R CB 0.087 30.366 30.300 -0.035 0.000 0.858 10 R HN 0.170 nan 8.270 nan 0.000 0.435 11 Q N -1.484 118.109 119.800 -0.344 0.000 2.212 11 Q HA -0.046 4.296 4.340 0.002 0.000 0.199 11 Q C 0.901 176.221 176.000 -1.133 0.000 0.950 11 Q CA 0.793 56.164 55.803 -0.721 0.000 0.863 11 Q CB 0.496 28.648 28.738 -0.978 0.000 0.944 11 Q HN 0.567 nan 8.270 nan 0.000 0.465 12 H N -1.875 116.831 119.070 -0.606 0.000 3.058 12 H HA 0.266 4.823 4.556 0.001 0.000 0.266 12 H C -0.036 175.088 175.328 -0.341 0.000 1.135 12 H CA 0.034 55.643 56.048 -0.732 0.000 1.174 12 H CB 0.885 29.994 29.762 -1.088 0.000 1.581 12 H HN 0.095 nan 8.280 nan 0.000 0.553 13 M N 1.262 120.839 119.600 -0.039 0.000 2.205 13 M HA 0.229 4.710 4.480 0.002 0.000 0.344 13 M C -0.612 175.788 176.300 0.166 0.000 1.085 13 M CA -0.271 55.084 55.300 0.092 0.000 1.001 13 M CB 1.821 34.488 32.600 0.111 0.000 1.626 13 M HN -0.019 nan 8.290 nan 0.000 0.442 14 D N 0.893 121.390 120.400 0.162 0.000 2.823 14 D HA 0.295 4.936 4.640 0.002 0.000 0.255 14 D C 0.117 176.554 176.300 0.229 0.000 1.257 14 D CA 0.019 54.125 54.000 0.176 0.000 0.803 14 D CB 0.772 41.690 40.800 0.197 0.000 1.384 14 D HN 0.417 nan 8.370 nan 0.000 0.541 15 S N -0.605 115.186 115.700 0.152 0.000 2.453 15 S HA -0.084 4.387 4.470 0.002 0.000 0.231 15 S C 1.850 176.512 174.600 0.102 0.000 1.005 15 S CA 0.360 58.641 58.200 0.135 0.000 0.949 15 S CB 0.116 63.375 63.200 0.097 0.000 0.774 15 S HN 0.395 nan 8.310 nan 0.000 0.510 16 S N 1.535 117.285 115.700 0.084 0.000 2.488 16 S HA -0.064 4.407 4.470 0.002 0.000 0.246 16 S C 0.896 175.507 174.600 0.018 0.000 0.992 16 S CA 1.097 59.323 58.200 0.044 0.000 0.963 16 S CB -0.420 62.800 63.200 0.033 0.000 0.754 16 S HN 0.803 nan 8.310 nan 0.000 0.519 17 T N -1.560 113.003 114.554 0.015 0.000 2.971 17 T HA 0.484 4.835 4.350 0.002 0.000 0.304 17 T C 0.857 175.445 174.700 -0.187 0.000 1.038 17 T CA -0.294 61.741 62.100 -0.107 0.000 1.007 17 T CB 1.981 70.734 68.868 -0.192 0.000 1.055 17 T HN 0.016 nan 8.240 nan 0.000 0.451 18 S N 2.604 118.208 115.700 -0.162 0.000 2.338 18 S HA 0.036 4.507 4.470 0.002 0.000 0.218 18 S C 2.057 176.512 174.600 -0.241 0.000 1.032 18 S CA 0.709 58.835 58.200 -0.123 0.000 0.999 18 S CB -0.796 62.359 63.200 -0.076 0.000 0.905 18 S HN 1.151 nan 8.310 nan 0.000 0.439 19 A N 1.046 123.680 122.820 -0.311 0.000 2.167 19 A HA 0.754 5.075 4.320 0.002 0.000 0.208 19 A C 1.429 178.661 177.584 -0.588 0.000 1.198 19 A CA 0.955 52.791 52.037 -0.335 0.000 0.863 19 A CB -0.775 18.113 19.000 -0.186 0.000 0.904 19 A HN 1.581 nan 8.150 nan 0.000 0.484 20 A N -0.270 122.205 122.820 -0.575 0.000 5.578 20 A HA 0.001 4.322 4.320 0.002 0.000 0.312 20 A C 1.323 178.610 177.584 -0.495 0.000 1.861 20 A CA 2.274 53.957 52.037 -0.589 0.000 0.719 20 A CB -2.368 16.036 19.000 -0.994 0.000 1.323 20 A HN 2.671 nan 8.150 nan 0.000 0.387 21 S N -3.055 112.190 115.700 -0.759 0.000 3.626 21 S HA 0.347 4.818 4.470 0.002 0.000 0.811 21 S C 0.130 174.673 174.600 -0.095 0.000 1.550 21 S CA 1.079 59.012 58.200 -0.444 0.000 1.319 21 S CB -1.849 61.122 63.200 -0.381 0.000 0.377 21 S HN 3.204 nan 8.310 nan 0.000 0.613 22 S N -0.957 114.760 115.700 0.028 0.000 2.565 22 S HA 0.684 5.155 4.470 0.002 0.000 0.274 22 S C 0.870 175.511 174.600 0.068 0.000 1.144 22 S CA -0.085 58.136 58.200 0.035 0.000 0.849 22 S CB 0.937 64.165 63.200 0.046 0.000 1.103 22 S HN 2.325 nan 8.310 nan 0.000 0.455 23 S N 1.305 117.033 115.700 0.047 0.000 2.441 23 S HA -0.194 4.278 4.470 0.002 0.000 0.242 23 S C 0.891 175.539 174.600 0.080 0.000 1.018 23 S CA 1.464 59.699 58.200 0.057 0.000 0.988 23 S CB -0.823 62.400 63.200 0.038 0.000 0.778 23 S HN 0.739 nan 8.310 nan 0.000 0.498 24 N N -0.098 118.648 118.700 0.077 0.000 2.235 24 N HA 0.166 4.907 4.740 0.002 0.000 0.209 24 N C 0.732 176.284 175.510 0.070 0.000 1.122 24 N CA 0.029 53.119 53.050 0.067 0.000 0.845 24 N CB -0.122 38.386 38.487 0.034 0.000 1.004 24 N HN 0.534 nan 8.380 nan 0.000 0.499 25 Y N 1.588 121.874 120.300 -0.024 0.000 2.053 25 Y HA -0.352 4.199 4.550 0.002 0.000 0.277 25 Y C 2.323 178.175 175.900 -0.082 0.000 1.159 25 Y CA 1.694 59.757 58.100 -0.063 0.000 1.125 25 Y CB -0.558 37.868 38.460 -0.056 0.000 0.969 25 Y HN 0.063 nan 8.280 nan 0.000 0.492 26 c N 1.048 119.649 118.600 0.003 0.000 2.413 26 c HA -0.205 4.366 4.570 0.002 0.000 0.276 26 c C 2.531 176.531 174.090 -0.150 0.000 1.248 26 c CA 1.341 57.601 56.329 -0.115 0.000 1.742 26 c CB -1.439 41.127 42.510 0.094 0.000 2.017 26 c HN 0.657 nan 8.230 nan 0.000 0.481 27 N N 0.707 119.414 118.700 0.011 0.000 2.149 27 N HA -0.153 4.589 4.740 0.002 0.000 0.188 27 N C 1.768 177.250 175.510 -0.047 0.000 1.019 27 N CA 1.398 54.488 53.050 0.066 0.000 0.857 27 N CB -0.469 38.069 38.487 0.084 0.000 0.997 27 N HN 0.699 nan 8.380 nan 0.000 0.426 28 Q N -0.482 119.240 119.800 -0.130 0.000 2.123 28 Q HA 0.130 4.471 4.340 0.002 0.000 0.196 28 Q C 1.906 177.749 176.000 -0.261 0.000 0.958 28 Q CA 0.680 56.383 55.803 -0.166 0.000 0.841 28 Q CB 0.031 28.673 28.738 -0.160 0.000 0.915 28 Q HN 0.249 nan 8.270 nan 0.000 0.455 29 M N 0.007 119.331 119.600 -0.461 0.000 2.132 29 M HA -0.055 4.426 4.480 0.002 0.000 0.263 29 M C 2.039 178.160 176.300 -0.300 0.000 1.065 29 M CA 1.237 56.186 55.300 -0.585 0.000 1.122 29 M CB -0.551 31.286 32.600 -1.272 0.000 1.365 29 M HN 0.288 nan 8.290 nan 0.000 0.411 30 M N -0.269 119.178 119.600 -0.255 0.000 2.213 30 M HA -0.172 4.309 4.480 0.002 0.000 0.263 30 M C 2.037 178.276 176.300 -0.101 0.000 1.062 30 M CA 1.415 56.594 55.300 -0.202 0.000 1.105 30 M CB -1.139 31.126 32.600 -0.558 0.000 1.385 30 M HN 0.285 nan 8.290 nan 0.000 0.417 31 K N 0.261 120.607 120.400 -0.089 0.000 2.067 31 K HA -0.079 4.242 4.320 0.002 0.000 0.203 31 K C 2.139 178.706 176.600 -0.054 0.000 1.048 31 K CA 1.521 57.783 56.287 -0.041 0.000 0.954 31 K CB 0.091 32.573 32.500 -0.031 0.000 0.737 31 K HN 0.310 nan 8.250 nan 0.000 0.444 32 S N 0.680 116.326 115.700 -0.090 0.000 2.399 32 S HA -0.071 4.400 4.470 0.002 0.000 0.231 32 S C 1.633 176.195 174.600 -0.064 0.000 1.022 32 S CA 0.610 58.759 58.200 -0.084 0.000 0.983 32 S CB -0.225 62.903 63.200 -0.120 0.000 0.803 32 S HN 0.224 nan 8.310 nan 0.000 0.480 33 R N 1.798 122.261 120.500 -0.061 0.000 2.335 33 R HA 0.244 4.586 4.340 0.002 0.000 0.223 33 R C -0.065 176.220 176.300 -0.026 0.000 0.940 33 R CA -0.005 56.079 56.100 -0.027 0.000 1.086 33 R CB -1.279 29.041 30.300 0.033 0.000 1.073 33 R HN 0.471 nan 8.270 nan 0.000 0.504 34 N N 0.760 119.446 118.700 -0.023 0.000 2.740 34 N HA -0.184 4.557 4.740 0.002 0.000 0.248 34 N C 0.137 175.645 175.510 -0.004 0.000 1.062 34 N CA 0.591 53.637 53.050 -0.007 0.000 0.704 34 N CB -1.364 37.120 38.487 -0.005 0.000 0.968 34 N HN 0.314 nan 8.380 nan 0.000 0.547 35 L N -0.522 120.694 121.223 -0.012 0.000 2.653 35 L HA 0.123 4.464 4.340 0.002 0.000 0.231 35 L C 1.446 178.347 176.870 0.051 0.000 1.153 35 L CA 0.879 55.710 54.840 -0.015 0.000 0.933 35 L CB 0.061 42.073 42.059 -0.079 0.000 1.175 35 L HN 0.257 nan 8.230 nan 0.000 0.473 36 T N -5.558 109.049 114.554 0.089 0.000 3.337 36 T HA 0.114 4.465 4.350 0.002 0.000 0.299 36 T C 1.119 175.958 174.700 0.232 0.000 0.998 36 T CA -0.442 61.768 62.100 0.182 0.000 0.948 36 T CB 0.504 69.487 68.868 0.192 0.000 1.170 36 T HN 0.063 nan 8.240 nan 0.000 0.508 37 K N 1.501 121.996 120.400 0.158 0.000 2.005 37 K HA -0.026 4.295 4.320 0.002 0.000 0.206 37 K C 1.002 177.735 176.600 0.222 0.000 1.044 37 K CA 1.747 58.135 56.287 0.168 0.000 0.942 37 K CB -0.014 32.536 32.500 0.084 0.000 0.727 37 K HN 0.165 nan 8.250 nan 0.000 0.439 38 D N 0.044 120.501 120.400 0.095 0.000 2.289 38 D HA -0.011 4.630 4.640 0.002 0.000 0.207 38 D C 0.018 176.194 176.300 -0.206 0.000 0.966 38 D CA 0.661 54.655 54.000 -0.010 0.000 0.868 38 D CB 0.327 41.114 40.800 -0.023 0.000 0.943 38 D HN 0.283 nan 8.370 nan 0.000 0.514 39 R N -2.182 118.238 120.500 -0.133 0.000 2.829 39 R HA 0.319 4.660 4.340 0.002 0.000 0.284 39 R C -1.558 174.777 176.300 0.059 0.000 1.006 39 R CA -0.853 55.076 56.100 -0.285 0.000 0.844 39 R CB 0.038 30.197 30.300 -0.236 0.000 1.309 39 R HN -0.147 nan 8.270 nan 0.000 0.494 40 c N 1.878 120.541 118.600 0.105 0.000 2.383 40 c HA 0.233 4.805 4.570 0.002 0.000 0.350 40 c C 0.631 174.822 174.090 0.169 0.000 1.173 40 c CA -0.267 56.184 56.329 0.203 0.000 1.645 40 c CB -0.709 41.875 42.510 0.124 0.000 2.221 40 c HN 0.611 nan 8.230 nan 0.000 0.528 41 K N 4.866 125.384 120.400 0.198 0.000 2.430 41 K HA 0.015 4.336 4.320 0.002 0.000 0.280 41 K C -1.506 175.228 176.600 0.223 0.000 1.063 41 K CA -0.655 55.714 56.287 0.137 0.000 1.071 41 K CB 0.651 33.188 32.500 0.061 0.000 0.899 41 K HN 0.345 nan 8.250 nan 0.000 0.473 42 P HA -0.222 nan 4.420 nan 0.000 0.215 42 P C -0.208 177.195 177.300 0.172 0.000 1.163 42 P CA 0.836 64.011 63.100 0.124 0.000 0.894 42 P CB 0.211 31.950 31.700 0.065 0.000 0.791 43 V N -1.482 118.503 119.914 0.118 0.000 2.760 43 V HA 0.659 4.781 4.120 0.002 0.000 0.309 43 V C -1.624 174.470 176.094 -0.000 0.000 1.077 43 V CA -0.674 61.675 62.300 0.081 0.000 0.910 43 V CB 1.866 33.724 31.823 0.060 0.000 1.008 43 V HN -0.025 nan 8.190 nan 0.000 0.424 44 N N 2.663 121.311 118.700 -0.087 0.000 2.452 44 N HA 0.609 5.350 4.740 0.002 0.000 0.277 44 N C -1.287 173.986 175.510 -0.395 0.000 1.078 44 N CA -0.265 52.635 53.050 -0.251 0.000 0.947 44 N CB 2.538 40.799 38.487 -0.377 0.000 1.655 44 N HN 0.665 nan 8.380 nan 0.000 0.490 45 T N 2.519 116.733 114.554 -0.566 0.000 2.823 45 T HA 0.531 4.882 4.350 0.002 0.000 0.279 45 T C -1.010 173.228 174.700 -0.770 0.000 0.998 45 T CA -0.149 61.539 62.100 -0.685 0.000 0.994 45 T CB 0.343 68.546 68.868 -1.110 0.000 0.960 45 T HN 0.248 nan 8.240 nan 0.000 0.448 46 F N 1.552 121.317 119.950 -0.310 0.000 2.458 46 F HA 0.554 5.082 4.527 0.002 0.000 0.336 46 F C -0.021 175.509 175.800 -0.450 0.000 1.114 46 F CA -0.994 56.830 58.000 -0.293 0.000 0.987 46 F CB 1.503 40.434 39.000 -0.115 0.000 1.130 46 F HN 0.176 nan 8.300 nan 0.000 0.458 47 V N 3.584 123.394 119.914 -0.174 0.000 2.398 47 V HA 0.233 4.354 4.120 0.002 0.000 0.286 47 V C -0.184 175.801 176.094 -0.182 0.000 1.026 47 V CA -0.839 61.361 62.300 -0.167 0.000 0.868 47 V CB 0.972 32.830 31.823 0.058 0.000 0.982 47 V HN 0.604 nan 8.190 nan 0.000 0.443 48 H N 4.270 123.390 119.070 0.084 0.000 2.588 48 H HA 0.530 5.087 4.556 0.002 0.000 0.223 48 H C -0.212 175.147 175.328 0.052 0.000 1.804 48 H CA -0.207 55.873 56.048 0.053 0.000 1.269 48 H CB 0.194 29.958 29.762 0.003 0.000 1.670 48 H HN 0.633 nan 8.280 nan 0.000 0.539 49 E N 0.547 120.832 120.200 0.141 0.000 2.449 49 E HA 0.197 4.548 4.350 0.002 0.000 0.278 49 E C -0.132 176.530 176.600 0.104 0.000 0.992 49 E CA -0.760 55.706 56.400 0.111 0.000 0.807 49 E CB 1.864 31.624 29.700 0.101 0.000 1.350 49 E HN 0.370 nan 8.360 nan 0.000 0.462 50 S N 0.149 115.900 115.700 0.086 0.000 2.579 50 S HA 0.036 4.507 4.470 0.002 0.000 0.275 50 S C 1.210 175.863 174.600 0.088 0.000 1.345 50 S CA -0.496 57.751 58.200 0.078 0.000 1.031 50 S CB 0.592 63.829 63.200 0.061 0.000 0.892 50 S HN 0.542 nan 8.310 nan 0.000 0.529 51 L N 2.539 123.815 121.223 0.087 0.000 2.079 51 L HA 0.011 4.352 4.340 0.002 0.000 0.210 51 L C 2.572 179.486 176.870 0.073 0.000 1.081 51 L CA 2.404 57.303 54.840 0.097 0.000 0.752 51 L CB -1.623 40.489 42.059 0.088 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.819 122.034 122.820 0.056 0.000 1.883 52 A HA -0.241 4.081 4.320 0.002 0.000 0.217 52 A C 2.019 179.628 177.584 0.041 0.000 1.186 52 A CA 1.969 54.030 52.037 0.041 0.000 0.624 52 A CB -0.907 18.115 19.000 0.036 0.000 0.822 52 A HN 0.516 nan 8.150 nan 0.000 0.444 53 D N -0.566 119.866 120.400 0.054 0.000 2.144 53 D HA -0.084 4.557 4.640 0.002 0.000 0.199 53 D C 2.003 178.337 176.300 0.058 0.000 0.984 53 D CA 1.308 55.343 54.000 0.057 0.000 0.834 53 D CB -0.239 40.601 40.800 0.066 0.000 0.955 53 D HN 0.220 nan 8.370 nan 0.000 0.465 54 V N 0.409 120.369 119.914 0.076 0.000 2.379 54 V HA -0.189 3.932 4.120 0.002 0.000 0.245 54 V C 2.367 178.467 176.094 0.010 0.000 1.044 54 V CA 1.347 63.699 62.300 0.087 0.000 1.036 54 V CB -0.441 31.494 31.823 0.187 0.000 0.664 54 V HN 0.172 nan 8.190 nan 0.000 0.453 55 Q N -0.067 119.732 119.800 -0.003 0.000 2.170 55 Q HA -0.156 4.185 4.340 0.002 0.000 0.203 55 Q C 2.316 178.269 176.000 -0.078 0.000 0.976 55 Q CA 1.626 57.387 55.803 -0.070 0.000 0.858 55 Q CB -0.374 28.342 28.738 -0.037 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.166 122.967 122.820 -0.031 0.000 2.125 56 A HA -0.095 4.226 4.320 0.002 0.000 0.219 56 A C 2.153 179.711 177.584 -0.044 0.000 1.156 56 A CA 0.823 52.846 52.037 -0.022 0.000 0.671 56 A CB -0.337 18.673 19.000 0.018 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -0.985 118.892 119.914 -0.062 0.000 2.720 57 V HA -0.296 3.825 4.120 0.002 0.000 0.256 57 V C 2.318 178.312 176.094 -0.167 0.000 1.082 57 V CA 1.743 63.995 62.300 -0.080 0.000 1.101 57 V CB -1.184 30.601 31.823 -0.063 0.000 0.693 57 V HN 0.718 nan 8.190 nan 0.000 0.479 58 c N 0.802 119.237 118.600 -0.275 0.000 2.430 58 c HA -0.051 4.520 4.570 0.002 0.000 0.288 58 c C 2.518 176.250 174.090 -0.598 0.000 1.448 58 c CA 1.186 57.166 56.329 -0.581 0.000 1.784 58 c CB -1.436 40.804 42.510 -0.450 0.000 1.776 58 c HN 0.739 nan 8.230 nan 0.000 0.547 59 S N -1.564 113.988 115.700 -0.247 0.000 2.593 59 S HA 0.220 4.691 4.470 0.002 0.000 0.236 59 S C 0.356 174.970 174.600 0.022 0.000 0.991 59 S CA -0.362 57.774 58.200 -0.106 0.000 0.963 59 S CB 0.026 63.209 63.200 -0.030 0.000 0.865 59 S HN 0.698 nan 8.310 nan 0.000 0.488 60 Q N 1.431 121.228 119.800 -0.004 0.000 2.963 60 Q HA 0.379 4.720 4.340 0.002 0.000 0.196 60 Q C -0.312 175.662 176.000 -0.044 0.000 1.137 60 Q CA -0.813 54.977 55.803 -0.022 0.000 0.567 60 Q CB 0.268 28.837 28.738 -0.281 0.000 4.889 60 Q HN 0.257 nan 8.270 nan 0.000 0.337 61 K N 2.308 122.425 120.400 -0.472 0.000 2.382 61 K HA -0.002 4.319 4.320 0.002 0.000 0.286 61 K C -0.556 176.016 176.600 -0.047 0.000 1.062 61 K CA 0.146 56.314 56.287 -0.200 0.000 1.000 61 K CB -0.030 32.267 32.500 -0.339 0.000 0.954 61 K HN 0.389 nan 8.250 nan 0.000 0.470 62 N N 3.894 122.598 118.700 0.006 0.000 2.452 62 N HA 0.085 4.826 4.740 0.002 0.000 0.266 62 N C -0.734 174.650 175.510 -0.209 0.000 1.175 62 N CA -0.498 52.430 53.050 -0.203 0.000 0.945 62 N CB 0.659 39.094 38.487 -0.086 0.000 1.063 62 N HN 0.328 nan 8.380 nan 0.000 0.472 63 V N 0.660 120.397 119.914 -0.295 0.000 3.078 63 V HA 0.788 4.910 4.120 0.002 0.000 0.311 63 V C -0.071 175.904 176.094 -0.198 0.000 1.138 63 V CA -1.237 60.947 62.300 -0.193 0.000 1.007 63 V CB 1.090 32.819 31.823 -0.157 0.000 1.045 63 V HN 0.665 nan 8.190 nan 0.000 0.432 64 A N 1.355 124.097 122.820 -0.130 0.000 2.477 64 A HA 0.518 4.840 4.320 0.002 0.000 0.246 64 A C 0.448 177.975 177.584 -0.095 0.000 1.078 64 A CA -0.048 51.925 52.037 -0.106 0.000 0.770 64 A CB -0.297 18.661 19.000 -0.070 0.000 1.011 64 A HN 1.185 nan 8.150 nan 0.000 0.494 65 c N 2.007 120.556 118.600 -0.085 0.000 2.604 65 c HA 0.199 4.770 4.570 0.002 0.000 0.396 65 c C 2.001 176.074 174.090 -0.029 0.000 1.282 65 c CA -0.491 55.807 56.329 -0.051 0.000 2.292 65 c CB 0.395 42.881 42.510 -0.041 0.000 2.633 65 c HN 1.040 nan 8.230 nan 0.000 0.620 66 K N 1.704 122.103 120.400 -0.001 0.000 2.152 66 K HA -0.164 4.157 4.320 0.002 0.000 0.206 66 K C 1.432 178.029 176.600 -0.006 0.000 1.048 66 K CA 1.760 58.050 56.287 0.005 0.000 0.933 66 K CB -0.143 32.377 32.500 0.034 0.000 0.721 66 K HN 0.767 nan 8.250 nan 0.000 0.447 67 N N -0.350 118.339 118.700 -0.018 0.000 2.449 67 N HA -0.013 4.728 4.740 0.002 0.000 0.191 67 N C 0.972 176.463 175.510 -0.032 0.000 1.161 67 N CA 1.006 54.037 53.050 -0.032 0.000 0.863 67 N CB 0.529 38.981 38.487 -0.059 0.000 0.980 67 N HN 0.250 nan 8.380 nan 0.000 0.458 68 G N -0.881 107.900 108.800 -0.031 0.000 2.217 68 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 68 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 68 G C -0.084 174.794 174.900 -0.036 0.000 0.990 68 G CA 0.138 45.220 45.100 -0.031 0.000 0.627 68 G HN 0.477 nan 8.290 nan 0.000 0.522 69 Q N 0.178 119.953 119.800 -0.041 0.000 2.443 69 Q HA 0.428 4.770 4.340 0.002 0.000 0.232 69 Q C 1.596 177.563 176.000 -0.055 0.000 1.026 69 Q CA 0.879 56.658 55.803 -0.040 0.000 0.924 69 Q CB 0.619 29.334 28.738 -0.039 0.000 1.256 69 Q HN 0.514 nan 8.270 nan 0.000 0.519 70 T N -2.681 111.842 114.554 -0.052 0.000 3.105 70 T HA 0.015 4.366 4.350 0.002 0.000 0.253 70 T C 0.551 175.173 174.700 -0.129 0.000 1.047 70 T CA -0.290 61.759 62.100 -0.084 0.000 0.944 70 T CB -0.068 68.767 68.868 -0.055 0.000 1.016 70 T HN 0.585 nan 8.240 nan 0.000 0.544 71 N N 0.944 119.597 118.700 -0.079 0.000 2.575 71 N HA 0.154 4.895 4.740 0.002 0.000 0.275 71 N C -0.585 174.814 175.510 -0.184 0.000 1.202 71 N CA -0.440 52.589 53.050 -0.034 0.000 0.945 71 N CB -0.790 37.793 38.487 0.161 0.000 1.247 71 N HN 0.276 nan 8.380 nan 0.000 0.510 72 c N 0.622 118.950 118.600 -0.452 0.000 2.391 72 c HA 0.609 5.181 4.570 0.002 0.000 0.339 72 c C -0.750 172.854 174.090 -0.811 0.000 1.205 72 c CA -0.455 55.636 56.329 -0.397 0.000 1.937 72 c CB -0.025 42.362 42.510 -0.204 0.000 2.341 72 c HN 0.454 nan 8.230 nan 0.000 0.516 73 Y N 0.742 120.970 120.300 -0.121 0.000 2.457 73 Y HA 0.517 5.068 4.550 0.002 0.000 0.343 73 Y C -0.069 175.717 175.900 -0.190 0.000 0.994 73 Y CA -0.538 57.477 58.100 -0.142 0.000 1.031 73 Y CB 1.159 39.543 38.460 -0.125 0.000 1.246 73 Y HN 0.600 nan 8.280 nan 0.000 0.449 74 Q N 1.961 121.699 119.800 -0.104 0.000 2.293 74 Q HA 0.515 4.856 4.340 0.002 0.000 0.261 74 Q C -0.606 175.260 176.000 -0.224 0.000 0.960 74 Q CA -0.867 54.842 55.803 -0.156 0.000 0.882 74 Q CB 1.335 29.968 28.738 -0.175 0.000 1.275 74 Q HN 0.817 nan 8.270 nan 0.000 0.445 75 S N 2.915 118.550 115.700 -0.108 0.000 2.549 75 S HA 0.069 4.541 4.470 0.002 0.000 0.283 75 S C 0.327 174.915 174.600 -0.019 0.000 1.320 75 S CA -0.303 57.859 58.200 -0.064 0.000 1.058 75 S CB 0.390 63.629 63.200 0.064 0.000 0.882 75 S HN 0.673 nan 8.310 nan 0.000 0.498 76 Y N 2.210 122.573 120.300 0.105 0.000 2.263 76 Y HA 0.089 4.639 4.550 0.001 0.000 0.292 76 Y C 1.708 177.734 175.900 0.210 0.000 1.130 76 Y CA 0.619 58.767 58.100 0.080 0.000 1.179 76 Y CB -0.398 38.092 38.460 0.050 0.000 0.998 76 Y HN 0.574 nan 8.280 nan 0.000 0.532 77 S N -0.470 115.442 115.700 0.354 0.000 2.654 77 S HA 0.342 4.813 4.470 0.002 0.000 0.283 77 S C 0.199 174.881 174.600 0.136 0.000 1.180 77 S CA -0.724 57.630 58.200 0.256 0.000 1.021 77 S CB 1.113 64.404 63.200 0.152 0.000 1.018 77 S HN 0.299 nan 8.310 nan 0.000 0.532 78 T N 0.259 114.748 114.554 -0.110 0.000 2.899 78 T HA 0.611 4.962 4.350 0.002 0.000 0.295 78 T C -0.204 174.447 174.700 -0.082 0.000 1.033 78 T CA -0.506 61.406 62.100 -0.314 0.000 1.084 78 T CB 0.095 68.763 68.868 -0.334 0.000 0.979 78 T HN 0.474 nan 8.240 nan 0.000 0.532 79 M N 1.596 121.165 119.600 -0.051 0.000 2.591 79 M HA 0.392 4.874 4.480 0.002 0.000 0.306 79 M C 0.056 176.375 176.300 0.032 0.000 1.190 79 M CA -0.927 54.385 55.300 0.021 0.000 0.889 79 M CB 2.603 35.239 32.600 0.061 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 3.170 118.909 115.700 0.065 0.000 2.481 80 S HA 0.625 5.096 4.470 0.002 0.000 0.276 80 S C -0.620 174.049 174.600 0.117 0.000 1.247 80 S CA -0.611 57.650 58.200 0.102 0.000 1.053 80 S CB -0.185 63.095 63.200 0.134 0.000 0.925 80 S HN 0.572 nan 8.310 nan 0.000 0.491 81 I N 1.609 122.235 120.570 0.093 0.000 3.174 81 I HA 0.728 4.899 4.170 0.002 0.000 0.313 81 I C -1.035 175.108 176.117 0.043 0.000 1.155 81 I CA -0.816 60.475 61.300 -0.015 0.000 0.977 81 I CB 2.415 40.410 38.000 -0.009 0.000 1.248 81 I HN 0.358 nan 8.210 nan 0.000 0.453 82 T N 1.601 116.153 114.554 -0.003 0.000 2.949 82 T HA 0.348 4.699 4.350 0.002 0.000 0.300 82 T C -1.240 173.519 174.700 0.099 0.000 0.988 82 T CA -0.427 61.739 62.100 0.111 0.000 0.993 82 T CB 1.055 70.057 68.868 0.223 0.000 0.984 82 T HN 0.511 nan 8.240 nan 0.000 0.442 83 D N 1.903 122.343 120.400 0.067 0.000 2.225 83 D HA 0.362 5.003 4.640 0.002 0.000 0.248 83 D C -0.413 175.948 176.300 0.100 0.000 1.096 83 D CA -0.196 53.823 54.000 0.032 0.000 0.863 83 D CB 1.320 42.135 40.800 0.025 0.000 1.156 83 D HN 0.479 nan 8.370 nan 0.000 0.450 84 c N 2.890 121.536 118.600 0.077 0.000 2.281 84 c HA 0.468 5.039 4.570 0.002 0.000 0.323 84 c C 0.477 174.692 174.090 0.209 0.000 1.270 84 c CA -0.840 55.569 56.329 0.133 0.000 1.559 84 c CB 0.283 42.791 42.510 -0.004 0.000 2.239 84 c HN 0.463 nan 8.230 nan 0.000 0.488 85 R N 2.645 123.316 120.500 0.285 0.000 2.480 85 R HA 0.308 4.649 4.340 0.002 0.000 0.306 85 R C -0.205 176.217 176.300 0.203 0.000 0.958 85 R CA -0.260 55.979 56.100 0.232 0.000 0.861 85 R CB 0.955 31.326 30.300 0.118 0.000 1.171 85 R HN 0.895 nan 8.270 nan 0.000 0.445 86 E N 3.026 123.256 120.200 0.050 0.000 2.415 86 E HA -0.020 4.331 4.350 0.002 0.000 0.263 86 E C -0.197 176.294 176.600 -0.181 0.000 0.995 86 E CA 0.038 56.217 56.400 -0.368 0.000 0.915 86 E CB 0.754 30.246 29.700 -0.347 0.000 0.951 86 E HN 0.673 nan 8.360 nan 0.000 0.449 87 T N 1.126 115.558 114.554 -0.203 0.000 2.701 87 T HA 0.147 4.498 4.350 0.002 0.000 0.303 87 T C 1.211 175.861 174.700 -0.082 0.000 1.030 87 T CA -0.266 61.777 62.100 -0.096 0.000 1.010 87 T CB 1.190 70.011 68.868 -0.078 0.000 1.007 87 T HN 0.515 nan 8.240 nan 0.000 0.532 88 G N -0.407 108.365 108.800 -0.046 0.000 2.623 88 G HA2 0.031 3.993 3.960 0.002 0.000 0.214 88 G HA3 0.031 3.993 3.960 0.002 0.000 0.214 88 G C 1.422 176.302 174.900 -0.034 0.000 1.138 88 G CA 0.415 45.494 45.100 -0.035 0.000 0.794 88 G HN 0.927 nan 8.290 nan 0.000 0.535 89 S N -0.640 115.037 115.700 -0.038 0.000 2.540 89 S HA 0.292 4.763 4.470 0.002 0.000 0.218 89 S C 0.991 175.567 174.600 -0.040 0.000 0.977 89 S CA 0.215 58.397 58.200 -0.030 0.000 0.918 89 S CB 0.214 63.400 63.200 -0.022 0.000 0.806 89 S HN 0.142 nan 8.310 nan 0.000 0.496 90 S N 2.528 118.188 115.700 -0.067 0.000 2.525 90 S HA 0.281 4.752 4.470 0.002 0.000 0.285 90 S C -0.642 173.933 174.600 -0.042 0.000 1.283 90 S CA -0.115 58.034 58.200 -0.084 0.000 1.072 90 S CB -0.068 63.024 63.200 -0.180 0.000 0.867 90 S HN 0.285 nan 8.310 nan 0.000 0.492 91 K N 4.669 125.059 120.400 -0.017 0.000 2.579 91 K HA 0.140 4.461 4.320 0.002 0.000 0.250 91 K C -0.818 175.816 176.600 0.056 0.000 0.952 91 K CA -0.564 55.737 56.287 0.025 0.000 0.857 91 K CB 1.078 33.586 32.500 0.013 0.000 1.123 91 K HN 0.783 nan 8.250 nan 0.000 0.433 92 Y N 5.460 125.744 120.300 -0.025 0.000 2.903 92 Y HA -0.066 4.485 4.550 0.002 0.000 0.338 92 Y C -0.891 175.005 175.900 -0.006 0.000 1.265 92 Y CA -0.344 57.750 58.100 -0.010 0.000 1.532 92 Y CB 0.672 39.129 38.460 -0.004 0.000 1.293 92 Y HN 0.486 nan 8.280 nan 0.000 0.609 93 P HA 0.025 nan 4.420 nan 0.000 0.249 93 P C -0.862 176.251 177.300 -0.311 0.000 1.229 93 P CA 0.487 63.025 63.100 -0.937 0.000 0.788 93 P CB 0.109 31.258 31.700 -0.918 0.000 1.072 94 N N 0.346 118.951 118.700 -0.159 0.000 3.245 94 N HA 0.094 4.835 4.740 0.002 0.000 0.296 94 N C -0.330 175.165 175.510 -0.025 0.000 1.254 94 N CA -0.086 52.921 53.050 -0.071 0.000 1.190 94 N CB -0.795 37.658 38.487 -0.057 0.000 1.460 94 N HN 0.121 nan 8.380 nan 0.000 0.538 95 c N 1.350 119.961 118.600 0.019 0.000 2.648 95 c HA 0.498 5.069 4.570 0.002 0.000 0.415 95 c C 1.120 175.214 174.090 0.007 0.000 1.366 95 c CA -0.937 55.407 56.329 0.026 0.000 1.756 95 c CB -1.560 41.076 42.510 0.209 0.000 2.549 95 c HN 0.591 nan 8.230 nan 0.000 0.597 96 A N 3.841 126.551 122.820 -0.183 0.000 2.342 96 A HA 0.845 5.167 4.320 0.002 0.000 0.323 96 A C -1.184 176.206 177.584 -0.323 0.000 1.125 96 A CA -0.350 51.622 52.037 -0.108 0.000 0.785 96 A CB 0.629 19.588 19.000 -0.068 0.000 1.221 96 A HN 0.800 nan 8.150 nan 0.000 0.463 97 Y N 0.283 120.599 120.300 0.027 0.000 2.576 97 Y HA 0.565 5.116 4.550 0.002 0.000 0.346 97 Y C 0.199 176.126 175.900 0.044 0.000 1.018 97 Y CA -0.823 57.300 58.100 0.038 0.000 1.050 97 Y CB 2.124 40.613 38.460 0.048 0.000 1.280 97 Y HN 0.666 nan 8.280 nan 0.000 0.474 98 K N 0.955 121.482 120.400 0.212 0.000 2.240 98 K HA 0.423 4.744 4.320 0.002 0.000 0.271 98 K C -1.088 175.612 176.600 0.166 0.000 1.018 98 K CA -0.334 56.039 56.287 0.142 0.000 0.874 98 K CB 0.760 33.317 32.500 0.094 0.000 1.098 98 K HN 0.708 nan 8.250 nan 0.000 0.458 99 T N 3.550 118.194 114.554 0.150 0.000 2.727 99 T HA 0.171 4.522 4.350 0.002 0.000 0.298 99 T C -0.661 174.103 174.700 0.106 0.000 0.942 99 T CA -0.156 62.042 62.100 0.164 0.000 0.997 99 T CB 0.904 69.885 68.868 0.188 0.000 0.917 99 T HN 0.502 nan 8.240 nan 0.000 0.487 100 T N 3.984 118.598 114.554 0.101 0.000 2.807 100 T HA 0.467 4.819 4.350 0.002 0.000 0.279 100 T C -0.322 174.407 174.700 0.050 0.000 0.993 100 T CA -0.755 61.383 62.100 0.063 0.000 0.970 100 T CB 1.814 70.718 68.868 0.060 0.000 0.950 100 T HN 0.454 nan 8.240 nan 0.000 0.441 101 Q N 1.838 121.653 119.800 0.024 0.000 2.266 101 Q HA 0.798 5.139 4.340 0.002 0.000 0.261 101 Q C -1.175 174.838 176.000 0.021 0.000 0.985 101 Q CA -0.511 55.301 55.803 0.015 0.000 0.873 101 Q CB 1.412 30.137 28.738 -0.023 0.000 1.306 101 Q HN 0.916 nan 8.270 nan 0.000 0.447 102 A N 3.224 126.062 122.820 0.030 0.000 2.586 102 A HA 0.642 4.963 4.320 0.002 0.000 0.290 102 A C -1.701 175.896 177.584 0.022 0.000 1.086 102 A CA -0.910 51.141 52.037 0.023 0.000 0.665 102 A CB 1.404 20.421 19.000 0.027 0.000 1.279 102 A HN 0.763 nan 8.150 nan 0.000 0.423 103 N N 1.242 119.943 118.700 0.003 0.000 2.573 103 N HA 0.445 5.186 4.740 0.002 0.000 0.262 103 N C -1.280 174.194 175.510 -0.059 0.000 1.029 103 N CA -0.205 52.834 53.050 -0.020 0.000 0.882 103 N CB 1.536 40.008 38.487 -0.025 0.000 1.204 103 N HN 0.596 nan 8.380 nan 0.000 0.519 104 K N 0.477 120.837 120.400 -0.067 0.000 2.495 104 K HA 0.386 4.707 4.320 0.002 0.000 0.268 104 K C -1.050 175.460 176.600 -0.150 0.000 1.008 104 K CA -0.792 55.430 56.287 -0.109 0.000 0.882 104 K CB 1.635 34.142 32.500 0.011 0.000 1.443 104 K HN 0.394 nan 8.250 nan 0.000 0.447 105 H N 1.140 120.230 119.070 0.033 0.000 2.767 105 H HA 0.192 4.749 4.556 0.002 0.000 0.316 105 H C 0.024 175.344 175.328 -0.014 0.000 1.059 105 H CA -0.410 55.643 56.048 0.009 0.000 1.461 105 H CB 0.218 29.976 29.762 -0.008 0.000 1.475 105 H HN 0.366 nan 8.280 nan 0.000 0.531 106 I N 0.895 121.503 120.570 0.063 0.000 2.577 106 I HA 0.464 4.635 4.170 0.002 0.000 0.300 106 I C -0.540 175.449 176.117 -0.212 0.000 0.990 106 I CA -0.690 60.560 61.300 -0.083 0.000 1.283 106 I CB 1.306 39.282 38.000 -0.040 0.000 1.411 106 I HN 0.445 nan 8.210 nan 0.000 0.515 107 I N 5.998 126.305 120.570 -0.437 0.000 2.410 107 I HA 0.445 4.616 4.170 0.002 0.000 0.286 107 I C -0.408 175.394 176.117 -0.525 0.000 1.009 107 I CA -0.832 60.252 61.300 -0.359 0.000 1.111 107 I CB 1.839 39.685 38.000 -0.256 0.000 1.262 107 I HN 0.573 nan 8.210 nan 0.000 0.443 108 V N 2.754 122.476 119.914 -0.320 0.000 3.001 108 V HA 0.948 5.069 4.120 0.002 0.000 0.314 108 V C -0.174 175.870 176.094 -0.082 0.000 1.099 108 V CA -0.725 61.413 62.300 -0.270 0.000 0.989 108 V CB 1.802 33.481 31.823 -0.240 0.000 1.040 108 V HN 0.714 nan 8.190 nan 0.000 0.434 109 A N 1.451 124.266 122.820 -0.008 0.000 2.305 109 A HA 0.808 5.129 4.320 0.002 0.000 0.322 109 A C -0.192 177.348 177.584 -0.074 0.000 1.187 109 A CA -0.359 51.709 52.037 0.050 0.000 0.825 109 A CB 0.658 19.747 19.000 0.148 0.000 1.164 109 A HN 1.196 nan 8.150 nan 0.000 0.498 110 c N 1.197 119.725 118.600 -0.119 0.000 2.561 110 c HA 0.866 5.437 4.570 0.002 0.000 0.319 110 c C 0.006 173.769 174.090 -0.545 0.000 1.198 110 c CA -0.502 55.514 56.329 -0.523 0.000 1.665 110 c CB 1.036 42.920 42.510 -1.043 0.000 2.258 110 c HN 0.969 nan 8.230 nan 0.000 0.493 111 E N 0.109 120.020 120.200 -0.482 0.000 2.430 111 E HA 0.602 4.953 4.350 0.002 0.000 0.279 111 E C -0.229 176.373 176.600 0.004 0.000 1.003 111 E CA -0.310 56.034 56.400 -0.094 0.000 0.801 111 E CB 2.202 31.898 29.700 -0.007 0.000 1.313 111 E HN 1.295 nan 8.360 nan 0.000 0.459 112 G N 1.451 110.347 108.800 0.161 0.000 2.760 112 G HA2 -0.184 3.777 3.960 0.002 0.000 0.246 112 G HA3 -0.184 3.777 3.960 0.002 0.000 0.246 112 G C -0.902 174.096 174.900 0.164 0.000 1.359 112 G CA -0.186 44.989 45.100 0.125 0.000 0.861 112 G HN 0.569 nan 8.290 nan 0.000 0.541 113 N N 1.018 119.770 118.700 0.088 0.000 2.549 113 N HA 0.596 5.337 4.740 0.002 0.000 0.281 113 N C -1.469 174.066 175.510 0.043 0.000 1.084 113 N CA -0.807 52.283 53.050 0.067 0.000 0.862 113 N CB 1.246 39.757 38.487 0.040 0.000 1.333 113 N HN 0.753 nan 8.380 nan 0.000 0.523 114 P HA 0.068 nan 4.420 nan 0.000 0.269 114 P C -0.942 176.413 177.300 0.091 0.000 1.215 114 P CA -0.091 63.041 63.100 0.054 0.000 0.780 114 P CB 0.482 32.199 31.700 0.028 0.000 0.898 115 Y N 2.655 122.919 120.300 -0.061 0.000 2.624 115 Y HA 0.300 4.850 4.550 0.001 0.000 0.354 115 Y C 0.340 176.169 175.900 -0.118 0.000 1.051 115 Y CA -0.299 57.749 58.100 -0.087 0.000 1.377 115 Y CB -0.300 38.094 38.460 -0.109 0.000 1.168 115 Y HN 0.248 nan 8.280 nan 0.000 0.525 116 V N 3.998 123.743 119.914 -0.281 0.000 3.141 116 V HA 0.752 4.873 4.120 0.002 0.000 0.312 116 V C -2.945 172.881 176.094 -0.447 0.000 1.157 116 V CA -3.397 58.717 62.300 -0.310 0.000 1.041 116 V CB 2.015 33.734 31.823 -0.174 0.000 1.071 116 V HN 0.435 nan 8.190 nan 0.000 0.441 117 P HA 0.341 nan 4.420 nan 0.000 0.271 117 P C 0.304 177.207 177.300 -0.660 0.000 1.216 117 P CA 0.241 62.845 63.100 -0.828 0.000 0.771 117 P CB 1.055 31.814 31.700 -1.567 0.000 0.864 118 V N -0.387 119.343 119.914 -0.308 0.000 3.382 118 V HA 0.422 4.544 4.120 0.002 0.000 0.296 118 V C -0.266 176.016 176.094 0.314 0.000 1.529 118 V CA 0.081 62.406 62.300 0.040 0.000 1.048 118 V CB -0.788 31.044 31.823 0.015 0.000 0.878 118 V HN 0.619 nan 8.190 nan 0.000 0.442 119 H N -0.253 118.945 119.070 0.215 0.000 3.123 119 H HA 0.554 5.112 4.556 0.002 0.000 0.346 119 H C -2.253 173.224 175.328 0.248 0.000 1.138 119 H CA -0.750 55.459 56.048 0.268 0.000 1.273 119 H CB 1.740 31.566 29.762 0.106 0.000 1.926 119 H HN 0.145 nan 8.280 nan 0.000 0.524 120 F N 4.594 124.184 119.950 -0.600 0.000 2.361 120 F HA 0.244 4.771 4.527 0.001 0.000 0.364 120 F C 0.416 175.662 175.800 -0.924 0.000 1.120 120 F CA -0.221 57.374 58.000 -0.675 0.000 1.102 120 F CB 1.062 39.403 39.000 -1.098 0.000 1.183 120 F HN 0.787 nan 8.300 nan 0.000 0.476 121 D N 3.538 123.465 120.400 -0.787 0.000 2.259 121 D HA 0.377 5.018 4.640 0.002 0.000 0.216 121 D C -0.055 176.158 176.300 -0.144 0.000 0.961 121 D CA 1.188 54.983 54.000 -0.343 0.000 0.878 121 D CB 0.503 41.240 40.800 -0.105 0.000 1.009 121 D HN 0.617 nan 8.370 nan 0.000 0.490 122 A N -1.254 121.393 122.820 -0.288 0.000 2.415 122 A HA 0.558 4.880 4.320 0.002 0.000 0.294 122 A C -1.481 176.052 177.584 -0.085 0.000 1.019 122 A CA -0.205 51.805 52.037 -0.046 0.000 0.603 122 A CB 0.446 19.430 19.000 -0.025 0.000 1.382 122 A HN 0.224 nan 8.150 nan 0.000 0.483 123 S N -0.814 114.932 115.700 0.077 0.000 2.541 123 S HA 0.898 5.369 4.470 0.002 0.000 0.280 123 S C -0.370 174.273 174.600 0.071 0.000 1.112 123 S CA 0.015 58.270 58.200 0.091 0.000 0.925 123 S CB 1.087 64.405 63.200 0.197 0.000 1.067 123 S HN 2.349 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.965 119.914 0.084 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.355 62.300 0.091 0.000 1.235 124 V CB 0.000 31.860 31.823 0.061 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556