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 2g34_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLPETT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 1.425 121.825 120.400 0.001 0.000 2.469 2 D HA 0.711 5.351 4.640 0.000 0.000 0.251 2 D C -1.764 174.535 176.300 -0.001 0.000 1.173 2 D CA -0.306 53.695 54.000 0.002 0.000 0.882 2 D CB 1.244 42.045 40.800 0.002 0.000 1.129 2 D HN 0.615 nan 8.370 nan 0.000 0.549 3 I N 0.402 120.972 120.570 0.001 0.000 2.802 3 I HA 0.549 4.719 4.170 0.000 0.000 0.298 3 I C -1.246 174.873 176.117 0.003 0.000 1.176 3 I CA -0.831 60.464 61.300 -0.009 0.000 1.025 3 I CB 2.205 40.192 38.000 -0.022 0.000 1.243 3 I HN 0.110 nan 8.210 nan 0.000 0.424 4 D N 5.491 125.889 120.400 -0.003 0.000 2.462 4 D HA 0.422 5.062 4.640 0.000 0.000 0.245 4 D C -2.337 173.908 176.300 -0.092 0.000 1.122 4 D CA -1.647 52.380 54.000 0.046 0.000 0.864 4 D CB 2.690 43.560 40.800 0.116 0.000 1.098 4 D HN 0.329 nan 8.370 nan 0.000 0.541 5 P HA 0.040 nan 4.420 nan 0.000 0.288 5 P C -0.529 176.292 177.300 -0.799 0.000 1.448 5 P CA 0.614 63.385 63.100 -0.549 0.000 0.764 5 P CB -0.409 30.971 31.700 -0.533 0.000 1.472 6 Y N -2.708 117.569 120.300 -0.039 0.000 2.590 6 Y HA 0.198 4.748 4.550 0.000 0.000 0.263 6 Y C 1.883 177.727 175.900 -0.094 0.000 1.069 6 Y CA -0.436 57.663 58.100 -0.001 0.000 1.242 6 Y CB -0.088 38.330 38.460 -0.069 0.000 1.357 6 Y HN -0.250 nan 8.280 nan 0.000 0.556 7 K N 1.646 122.025 120.400 -0.034 0.000 2.127 7 K HA -0.233 4.087 4.320 0.000 0.000 0.208 7 K C 1.516 178.049 176.600 -0.112 0.000 1.047 7 K CA 2.164 58.416 56.287 -0.058 0.000 0.927 7 K CB -0.124 32.325 32.500 -0.084 0.000 0.716 7 K HN 0.713 nan 8.250 nan 0.000 0.450 8 E N -0.663 119.365 120.200 -0.286 0.000 2.190 8 E HA -0.062 4.288 4.350 0.000 0.000 0.191 8 E C 0.752 177.239 176.600 -0.189 0.000 0.978 8 E CA 0.360 56.553 56.400 -0.344 0.000 0.839 8 E CB -0.203 29.108 29.700 -0.649 0.000 0.787 8 E HN 0.116 nan 8.360 nan 0.000 0.473 9 F N 2.066 122.045 119.950 0.047 0.000 2.757 9 F HA 0.374 4.901 4.527 0.000 0.000 0.292 9 F C 1.335 177.192 175.800 0.095 0.000 1.204 9 F CA -0.447 57.627 58.000 0.124 0.000 1.417 9 F CB -0.088 39.047 39.000 0.225 0.000 1.001 9 F HN 0.105 nan 8.300 nan 0.000 0.508 10 G N 0.952 109.857 108.800 0.176 0.000 2.450 10 G HA2 -0.007 3.953 3.960 0.000 0.000 0.302 10 G HA3 -0.007 3.953 3.960 0.000 0.000 0.302 10 G C 0.304 175.253 174.900 0.083 0.000 0.957 10 G CA 0.490 45.655 45.100 0.109 0.000 1.005 10 G HN 0.872 nan 8.290 nan 0.000 0.514 11 A N -1.970 120.897 122.820 0.077 0.000 2.515 11 A HA 0.977 5.297 4.320 0.000 0.000 0.299 11 A C -0.252 177.321 177.584 -0.018 0.000 1.179 11 A CA 0.455 52.490 52.037 -0.004 0.000 0.656 11 A CB 1.348 20.299 19.000 -0.082 0.000 1.306 11 A HN 1.509 nan 8.150 nan 0.000 0.459 12 T N -1.369 113.090 114.554 -0.159 0.000 2.916 12 T HA 0.459 4.809 4.350 0.000 0.000 0.305 12 T C 0.635 175.048 174.700 -0.479 0.000 1.119 12 T CA 0.345 62.325 62.100 -0.201 0.000 1.008 12 T CB 1.490 70.291 68.868 -0.113 0.000 1.129 12 T HN 1.805 nan 8.240 nan 0.000 0.480 13 V N 3.675 123.283 119.914 -0.510 0.000 2.244 13 V HA -0.019 4.101 4.120 0.000 0.000 0.244 13 V C 2.085 177.934 176.094 -0.409 0.000 1.042 13 V CA 2.703 64.650 62.300 -0.589 0.000 1.006 13 V CB -0.812 30.852 31.823 -0.266 0.000 0.641 13 V HN 1.060 nan 8.190 nan 0.000 0.446 14 E N 0.326 120.366 120.200 -0.266 0.000 2.233 14 E HA -0.326 4.024 4.350 0.000 0.000 0.210 14 E C 1.934 178.271 176.600 -0.438 0.000 1.046 14 E CA 2.269 58.524 56.400 -0.243 0.000 0.844 14 E CB -0.461 29.158 29.700 -0.135 0.000 0.741 14 E HN 0.708 nan 8.360 nan 0.000 0.465 15 L N 0.250 121.177 121.223 -0.493 0.000 1.925 15 L HA -0.173 4.167 4.340 0.000 0.000 0.214 15 L C 2.179 178.293 176.870 -1.260 0.000 1.091 15 L CA 1.163 55.549 54.840 -0.757 0.000 0.768 15 L CB -0.354 41.499 42.059 -0.342 0.000 0.887 15 L HN 0.153 nan 8.230 nan 0.000 0.433 16 L N -0.614 120.193 121.223 -0.693 0.000 2.026 16 L HA -0.411 3.929 4.340 0.000 0.000 0.231 16 L C 2.653 179.215 176.870 -0.512 0.000 1.095 16 L CA 1.776 56.315 54.840 -0.502 0.000 0.810 16 L CB -1.611 40.215 42.059 -0.388 0.000 0.909 16 L HN 0.489 nan 8.230 nan 0.000 0.444 17 S N -0.198 115.226 115.700 -0.460 0.000 2.509 17 S HA -0.312 4.158 4.470 0.000 0.000 0.285 17 S C 1.755 176.282 174.600 -0.121 0.000 1.185 17 S CA 2.410 60.445 58.200 -0.274 0.000 1.152 17 S CB -0.502 62.539 63.200 -0.263 0.000 1.088 17 S HN 0.364 nan 8.310 nan 0.000 0.446 18 F N 1.608 121.547 119.950 -0.019 0.000 2.053 18 F HA -0.178 4.349 4.527 0.000 0.000 0.295 18 F C 1.343 177.149 175.800 0.009 0.000 1.102 18 F CA 0.718 58.722 58.000 0.006 0.000 1.225 18 F CB -1.817 37.197 39.000 0.023 0.000 0.961 18 F HN 0.188 nan 8.300 nan 0.000 0.495 19 L N 2.796 124.132 121.223 0.188 0.000 3.163 19 L HA -0.164 4.176 4.340 0.000 0.000 0.327 19 L C -2.222 174.681 176.870 0.055 0.000 1.030 19 L CA -0.674 54.145 54.840 -0.034 0.000 0.897 19 L CB -1.070 40.942 42.059 -0.079 0.000 1.389 19 L HN -0.098 nan 8.230 nan 0.000 0.530 20 P HA 0.026 nan 4.420 nan 0.000 0.271 20 P C 0.808 178.124 177.300 0.028 0.000 1.220 20 P CA -0.126 63.002 63.100 0.045 0.000 0.768 20 P CB 1.138 32.857 31.700 0.032 0.000 0.848 21 S N 2.655 118.446 115.700 0.152 0.000 2.413 21 S HA -0.305 4.165 4.470 0.000 0.000 0.237 21 S C 1.321 175.964 174.600 0.072 0.000 1.044 21 S CA 1.987 60.332 58.200 0.242 0.000 1.024 21 S CB -1.383 61.919 63.200 0.169 0.000 0.829 21 S HN 0.592 nan 8.310 nan 0.000 0.475 22 D N 0.257 120.655 120.400 -0.004 0.000 2.393 22 D HA -0.144 4.496 4.640 0.000 0.000 0.220 22 D C 1.165 177.370 176.300 -0.159 0.000 0.974 22 D CA 0.741 54.707 54.000 -0.056 0.000 0.931 22 D CB -0.638 40.142 40.800 -0.034 0.000 0.889 22 D HN 0.581 nan 8.370 nan 0.000 0.512 23 F N 0.528 120.168 119.950 -0.517 0.000 2.188 23 F HA 0.199 4.726 4.527 0.000 0.000 0.289 23 F C 0.337 175.626 175.800 -0.853 0.000 1.082 23 F CA -0.207 57.307 58.000 -0.809 0.000 1.282 23 F CB -0.002 38.252 39.000 -1.244 0.000 1.060 23 F HN -0.259 nan 8.300 nan 0.000 0.493 24 F N 2.947 122.768 119.950 -0.214 0.000 2.504 24 F HA 0.311 4.838 4.527 0.000 0.000 0.369 24 F C -1.934 173.697 175.800 -0.281 0.000 1.082 24 F CA -2.820 54.979 58.000 -0.335 0.000 1.216 24 F CB -0.999 37.940 39.000 -0.101 0.000 1.108 24 F HN -0.126 nan 8.300 nan 0.000 0.554 25 P HA -0.003 nan 4.420 nan 0.000 0.270 25 P C -0.120 177.155 177.300 -0.042 0.000 1.227 25 P CA -0.327 62.692 63.100 -0.135 0.000 0.788 25 P CB 0.562 32.173 31.700 -0.148 0.000 0.926 26 S N 0.545 116.220 115.700 -0.041 0.000 2.558 26 S HA -0.023 4.447 4.470 0.000 0.000 0.291 26 S C 1.549 176.125 174.600 -0.040 0.000 1.306 26 S CA -0.458 57.729 58.200 -0.021 0.000 1.056 26 S CB -0.106 63.084 63.200 -0.018 0.000 0.836 26 S HN 0.186 nan 8.310 nan 0.000 0.504 27 V N 5.789 125.671 119.914 -0.053 0.000 2.218 27 V HA -0.259 3.861 4.120 0.000 0.000 0.251 27 V C 2.663 178.649 176.094 -0.180 0.000 1.057 27 V CA 2.596 64.799 62.300 -0.161 0.000 1.022 27 V CB -1.200 30.486 31.823 -0.230 0.000 0.645 27 V HN 0.926 nan 8.190 nan 0.000 0.451 28 R N 0.833 121.259 120.500 -0.123 0.000 2.136 28 R HA -0.231 4.109 4.340 0.000 0.000 0.242 28 R C 1.874 178.131 176.300 -0.071 0.000 1.131 28 R CA 2.587 58.636 56.100 -0.086 0.000 0.937 28 R CB -1.313 28.975 30.300 -0.021 0.000 0.863 28 R HN 0.665 nan 8.270 nan 0.000 0.435 29 D N -0.074 120.295 120.400 -0.052 0.000 2.160 29 D HA -0.230 4.410 4.640 0.000 0.000 0.189 29 D C 1.943 178.217 176.300 -0.044 0.000 1.003 29 D CA 2.186 56.160 54.000 -0.043 0.000 0.846 29 D CB -0.379 40.394 40.800 -0.045 0.000 0.949 29 D HN 0.266 nan 8.370 nan 0.000 0.446 30 L N -0.351 120.844 121.223 -0.047 0.000 1.990 30 L HA -0.189 4.151 4.340 0.000 0.000 0.213 30 L C 2.415 179.255 176.870 -0.051 0.000 1.072 30 L CA 0.673 55.499 54.840 -0.023 0.000 0.755 30 L CB -0.697 41.352 42.059 -0.016 0.000 0.889 30 L HN 0.104 nan 8.230 nan 0.000 0.432 31 L N 0.174 121.333 121.223 -0.106 0.000 1.956 31 L HA -0.275 4.065 4.340 0.000 0.000 0.216 31 L C 2.229 179.063 176.870 -0.060 0.000 1.073 31 L CA 2.019 56.794 54.840 -0.108 0.000 0.762 31 L CB -0.840 41.130 42.059 -0.148 0.000 0.889 31 L HN 0.289 nan 8.230 nan 0.000 0.433 32 D N -0.584 119.786 120.400 -0.050 0.000 2.327 32 D HA -0.278 4.362 4.640 0.000 0.000 0.205 32 D C 1.966 178.241 176.300 -0.042 0.000 1.036 32 D CA 2.809 56.787 54.000 -0.037 0.000 0.897 32 D CB -1.031 39.750 40.800 -0.032 0.000 1.117 32 D HN 0.602 nan 8.370 nan 0.000 0.471 33 T N 0.711 115.240 114.554 -0.041 0.000 2.464 33 T HA -0.346 4.004 4.350 0.000 0.000 0.245 33 T C 2.023 176.682 174.700 -0.068 0.000 1.298 33 T CA 3.124 65.195 62.100 -0.048 0.000 1.152 33 T CB -1.140 67.714 68.868 -0.022 0.000 0.854 33 T HN 0.310 nan 8.240 nan 0.000 0.428 34 A N 3.068 125.864 122.820 -0.041 0.000 1.877 34 A HA 0.022 4.342 4.320 0.000 0.000 0.218 34 A C 2.962 180.523 177.584 -0.039 0.000 1.301 34 A CA 3.802 55.822 52.037 -0.030 0.000 0.699 34 A CB -1.777 17.217 19.000 -0.010 0.000 0.844 34 A HN 1.361 nan 8.150 nan 0.000 0.464 35 A N -0.747 122.058 122.820 -0.026 0.000 1.848 35 A HA -0.006 4.314 4.320 0.000 0.000 0.217 35 A C 2.647 180.209 177.584 -0.037 0.000 1.220 35 A CA 3.478 55.507 52.037 -0.014 0.000 0.645 35 A CB -1.595 17.397 19.000 -0.014 0.000 0.842 35 A HN 1.763 nan 8.150 nan 0.000 0.451 36 A N -1.022 121.769 122.820 -0.049 0.000 2.016 36 A HA -0.234 4.086 4.320 0.000 0.000 0.225 36 A C 2.113 179.635 177.584 -0.102 0.000 1.230 36 A CA 2.452 54.453 52.037 -0.061 0.000 0.678 36 A CB -0.855 18.110 19.000 -0.059 0.000 0.826 36 A HN 0.983 nan 8.150 nan 0.000 0.484 37 L N -1.764 119.352 121.223 -0.178 0.000 1.925 37 L HA -0.030 4.310 4.340 0.000 0.000 0.214 37 L C 2.024 178.713 176.870 -0.301 0.000 1.091 37 L CA 2.019 56.647 54.840 -0.352 0.000 0.768 37 L CB -1.120 40.536 42.059 -0.672 0.000 0.887 37 L HN 0.424 nan 8.230 nan 0.000 0.433 38 Y N -0.067 120.205 120.300 -0.047 0.000 2.471 38 Y HA 0.117 4.667 4.550 0.000 0.000 0.286 38 Y C 2.033 177.913 175.900 -0.033 0.000 1.188 38 Y CA -0.351 57.721 58.100 -0.047 0.000 1.286 38 Y CB -0.593 37.822 38.460 -0.074 0.000 1.072 38 Y HN 0.168 nan 8.280 nan 0.000 0.517 39 R N 0.858 121.402 120.500 0.074 0.000 2.316 39 R HA -0.324 4.016 4.340 0.000 0.000 0.218 39 R C 1.413 177.743 176.300 0.051 0.000 1.089 39 R CA 2.204 58.331 56.100 0.045 0.000 0.737 39 R CB -1.265 29.044 30.300 0.015 0.000 0.950 39 R HN 0.409 nan 8.270 nan 0.000 0.354 40 D N -0.429 120.000 120.400 0.047 0.000 2.157 40 D HA -0.150 4.490 4.640 0.000 0.000 0.197 40 D C 1.807 178.134 176.300 0.045 0.000 0.995 40 D CA 1.954 55.977 54.000 0.039 0.000 0.860 40 D CB -0.475 40.345 40.800 0.033 0.000 1.016 40 D HN 0.373 nan 8.370 nan 0.000 0.452 41 A N 0.991 123.843 122.820 0.055 0.000 2.023 41 A HA -0.233 4.087 4.320 0.000 0.000 0.223 41 A C 2.464 180.079 177.584 0.051 0.000 1.180 41 A CA 1.407 53.473 52.037 0.048 0.000 0.659 41 A CB -0.946 18.084 19.000 0.049 0.000 0.817 41 A HN 0.277 nan 8.150 nan 0.000 0.466 42 L N -1.139 120.118 121.223 0.058 0.000 1.932 42 L HA -0.194 4.146 4.340 0.000 0.000 0.217 42 L C 2.259 179.152 176.870 0.039 0.000 1.077 42 L CA 1.808 56.676 54.840 0.046 0.000 0.765 42 L CB -0.862 41.226 42.059 0.048 0.000 0.888 42 L HN 0.393 nan 8.230 nan 0.000 0.433 43 E N -0.002 120.218 120.200 0.033 0.000 2.527 43 E HA -0.074 4.276 4.350 0.000 0.000 0.204 43 E C 0.643 177.260 176.600 0.027 0.000 1.132 43 E CA -0.166 56.250 56.400 0.027 0.000 0.905 43 E CB 0.010 29.723 29.700 0.022 0.000 0.875 43 E HN 0.212 nan 8.360 nan 0.000 0.548 44 S N 0.521 116.239 115.700 0.031 0.000 2.601 44 S HA 0.137 4.607 4.470 0.000 0.000 0.271 44 S C -1.780 172.839 174.600 0.033 0.000 1.305 44 S CA -1.538 56.677 58.200 0.025 0.000 1.022 44 S CB 0.964 64.175 63.200 0.019 0.000 0.940 44 S HN -0.134 nan 8.310 nan 0.000 0.525 45 P HA 0.136 nan 4.420 nan 0.000 0.233 45 P C -0.491 176.852 177.300 0.072 0.000 1.167 45 P CA 0.435 63.566 63.100 0.052 0.000 0.770 45 P CB 0.133 31.856 31.700 0.038 0.000 0.837 46 E N 1.636 121.835 120.200 -0.003 0.000 2.070 46 E HA 0.023 4.373 4.350 0.000 0.000 0.282 46 E C 0.179 176.706 176.600 -0.122 0.000 1.104 46 E CA -0.155 56.171 56.400 -0.123 0.000 0.876 46 E CB -0.185 29.433 29.700 -0.136 0.000 1.055 46 E HN 0.456 nan 8.360 nan 0.000 0.401 47 H N 1.734 120.762 119.070 -0.071 0.000 3.157 47 H HA 0.275 4.831 4.556 0.000 0.000 0.260 47 H C 0.702 175.913 175.328 -0.195 0.000 1.232 47 H CA -0.048 55.929 56.048 -0.118 0.000 1.488 47 H CB 0.130 29.843 29.762 -0.083 0.000 1.548 47 H HN 0.417 nan 8.280 nan 0.000 0.487 48 A N 3.642 126.260 122.820 -0.337 0.000 1.832 48 A HA -0.034 4.286 4.320 0.000 0.000 0.214 48 A C 1.206 178.534 177.584 -0.427 0.000 1.204 48 A CA 1.097 52.895 52.037 -0.399 0.000 0.606 48 A CB -0.015 18.738 19.000 -0.413 0.000 0.849 48 A HN 0.610 nan 8.150 nan 0.000 0.445 49 S N -1.828 113.363 115.700 -0.849 0.000 2.538 49 S HA 0.536 5.006 4.470 0.000 0.000 0.288 49 S C -2.305 172.213 174.600 -0.137 0.000 1.108 49 S CA -1.467 56.538 58.200 -0.325 0.000 0.971 49 S CB 1.661 64.859 63.200 -0.002 0.000 1.041 49 S HN -0.032 nan 8.310 nan 0.000 0.483 50 P HA -0.236 nan 4.420 nan 0.000 0.219 50 P C 1.262 178.645 177.300 0.140 0.000 1.161 50 P CA 1.645 64.800 63.100 0.090 0.000 0.909 50 P CB -0.118 31.664 31.700 0.136 0.000 0.793 51 H N -1.486 117.693 119.070 0.182 0.000 2.278 51 H HA -0.248 4.308 4.556 0.000 0.000 0.287 51 H C 2.055 177.236 175.328 -0.245 0.000 1.107 51 H CA 2.279 58.268 56.048 -0.099 0.000 1.192 51 H CB -1.277 28.439 29.762 -0.077 0.000 1.346 51 H HN 0.342 nan 8.280 nan 0.000 0.478 52 H N 0.064 119.064 119.070 -0.116 0.000 2.296 52 H HA -0.153 4.403 4.556 0.000 0.000 0.291 52 H C 2.406 177.649 175.328 -0.142 0.000 1.074 52 H CA 1.952 57.908 56.048 -0.152 0.000 1.176 52 H CB -1.063 28.647 29.762 -0.087 0.000 1.357 52 H HN 0.332 nan 8.280 nan 0.000 0.520 53 T N 0.996 115.606 114.554 0.093 0.000 2.399 53 T HA -0.331 4.019 4.350 0.000 0.000 0.242 53 T C 2.300 176.991 174.700 -0.014 0.000 1.348 53 T CA 2.325 64.443 62.100 0.029 0.000 1.200 53 T CB -1.138 67.743 68.868 0.023 0.000 0.862 53 T HN 0.570 nan 8.240 nan 0.000 0.404 54 A N 1.636 124.455 122.820 -0.002 0.000 1.923 54 A HA -0.233 4.087 4.320 0.000 0.000 0.222 54 A C 2.306 179.864 177.584 -0.043 0.000 1.258 54 A CA 2.556 54.600 52.037 0.012 0.000 0.670 54 A CB -1.347 17.717 19.000 0.107 0.000 0.834 54 A HN 0.525 nan 8.150 nan 0.000 0.470 55 L N -0.030 121.074 121.223 -0.197 0.000 2.010 55 L HA -0.297 4.043 4.340 0.000 0.000 0.219 55 L C 2.510 179.328 176.870 -0.087 0.000 1.077 55 L CA 2.784 57.496 54.840 -0.215 0.000 0.773 55 L CB -0.716 41.126 42.059 -0.362 0.000 0.892 55 L HN 0.482 nan 8.230 nan 0.000 0.436 56 R N -0.843 119.617 120.500 -0.067 0.000 2.096 56 R HA -0.221 4.119 4.340 0.000 0.000 0.240 56 R C 2.224 178.515 176.300 -0.016 0.000 1.139 56 R CA 2.068 58.151 56.100 -0.030 0.000 0.952 56 R CB -0.707 29.586 30.300 -0.012 0.000 0.854 56 R HN 0.642 nan 8.270 nan 0.000 0.436 57 Q N 0.371 120.166 119.800 -0.008 0.000 2.045 57 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 57 Q C 2.347 178.349 176.000 0.004 0.000 0.991 57 Q CA 1.693 57.499 55.803 0.005 0.000 0.851 57 Q CB -0.354 28.395 28.738 0.018 0.000 0.911 57 Q HN 0.410 nan 8.270 nan 0.000 0.418 58 A N 1.162 123.987 122.820 0.008 0.000 1.958 58 A HA -0.221 4.099 4.320 0.000 0.000 0.221 58 A C 2.037 179.576 177.584 -0.075 0.000 1.178 58 A CA 1.405 53.430 52.037 -0.019 0.000 0.642 58 A CB -0.790 18.227 19.000 0.028 0.000 0.816 58 A HN 0.313 nan 8.150 nan 0.000 0.453 59 I N -0.947 119.603 120.570 -0.034 0.000 2.054 59 I HA -0.266 3.904 4.170 0.000 0.000 0.231 59 I C 2.442 178.579 176.117 0.034 0.000 1.052 59 I CA 1.595 62.896 61.300 0.002 0.000 1.320 59 I CB -0.730 37.271 38.000 0.002 0.000 1.063 59 I HN 0.491 nan 8.210 nan 0.000 0.393 60 L N 1.045 122.278 121.223 0.016 0.000 1.997 60 L HA -0.372 3.968 4.340 0.000 0.000 0.227 60 L C 2.705 179.572 176.870 -0.006 0.000 1.087 60 L CA 2.346 57.191 54.840 0.007 0.000 0.797 60 L CB -0.553 41.504 42.059 -0.002 0.000 0.902 60 L HN 0.404 nan 8.230 nan 0.000 0.441 61 A N -0.428 122.385 122.820 -0.013 0.000 1.891 61 A HA -0.383 3.937 4.320 0.000 0.000 0.221 61 A C 1.923 179.468 177.584 -0.066 0.000 1.394 61 A CA 2.619 54.640 52.037 -0.026 0.000 0.730 61 A CB -1.967 17.022 19.000 -0.020 0.000 0.845 61 A HN 0.839 nan 8.150 nan 0.000 0.471 62 W N 0.583 121.676 121.300 -0.346 0.000 2.331 62 W HA -0.086 4.574 4.660 0.000 0.000 0.291 62 W C 2.300 178.725 176.519 -0.156 0.000 1.214 62 W CA 2.258 59.385 57.345 -0.364 0.000 1.228 62 W CB -0.627 28.501 29.460 -0.554 0.000 1.135 62 W HN 0.434 nan 8.180 nan 0.000 0.537 63 G N 0.155 109.002 108.800 0.079 0.000 2.587 63 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 63 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 63 G C 1.299 176.127 174.900 -0.120 0.000 1.240 63 G CA 1.524 46.641 45.100 0.028 0.000 0.794 63 G HN 0.200 nan 8.290 nan 0.000 0.580 64 D N 0.370 120.709 120.400 -0.101 0.000 2.149 64 D HA -0.072 4.568 4.640 0.000 0.000 0.198 64 D C 2.748 178.940 176.300 -0.180 0.000 0.990 64 D CA 0.478 54.408 54.000 -0.117 0.000 0.839 64 D CB -0.206 40.541 40.800 -0.088 0.000 0.948 64 D HN 0.289 nan 8.370 nan 0.000 0.460 65 L N 0.225 121.300 121.223 -0.246 0.000 1.978 65 L HA -0.229 4.111 4.340 0.000 0.000 0.218 65 L C 2.669 179.283 176.870 -0.428 0.000 1.075 65 L CA 1.375 56.026 54.840 -0.316 0.000 0.767 65 L CB -0.526 41.278 42.059 -0.426 0.000 0.890 65 L HN 0.102 nan 8.230 nan 0.000 0.434 66 M N -0.737 118.427 119.600 -0.726 0.000 2.200 66 M HA -0.136 4.344 4.480 0.000 0.000 0.265 66 M C 2.090 178.233 176.300 -0.261 0.000 1.066 66 M CA 1.578 56.503 55.300 -0.624 0.000 1.127 66 M CB -0.051 31.969 32.600 -0.967 0.000 1.379 66 M HN 0.112 nan 8.290 nan 0.000 0.420 67 T N 1.407 115.841 114.554 -0.200 0.000 2.946 67 T HA -0.130 4.220 4.350 0.000 0.000 0.271 67 T C 1.408 176.092 174.700 -0.027 0.000 1.104 67 T CA 1.337 63.389 62.100 -0.079 0.000 1.114 67 T CB -0.241 68.585 68.868 -0.069 0.000 0.867 67 T HN 0.411 nan 8.240 nan 0.000 0.513 68 L N 0.441 121.632 121.223 -0.054 0.000 2.425 68 L HA 0.554 4.894 4.340 0.000 0.000 0.215 68 L C 2.434 179.371 176.870 0.111 0.000 1.065 68 L CA 1.076 55.944 54.840 0.045 0.000 0.842 68 L CB -0.950 41.089 42.059 -0.033 0.000 1.033 68 L HN 0.075 nan 8.230 nan 0.000 0.474 69 A N -0.071 122.737 122.820 -0.020 0.000 1.917 69 A HA -0.277 4.043 4.320 0.000 0.000 0.219 69 A C 2.289 179.891 177.584 0.031 0.000 1.182 69 A CA 2.711 54.740 52.037 -0.014 0.000 0.633 69 A CB -1.527 17.409 19.000 -0.106 0.000 0.819 69 A HN 0.647 nan 8.150 nan 0.000 0.448 70 T N -4.497 110.079 114.554 0.036 0.000 2.995 70 T HA -0.157 4.193 4.350 0.000 0.000 0.269 70 T C 1.736 176.482 174.700 0.078 0.000 1.091 70 T CA 1.042 63.168 62.100 0.044 0.000 1.128 70 T CB -0.415 68.478 68.868 0.041 0.000 0.891 70 T HN 0.690 nan 8.240 nan 0.000 0.492 71 W N 2.383 123.659 121.300 -0.040 0.000 2.418 71 W HA -0.110 4.550 4.660 0.000 0.000 0.292 71 W C 1.442 177.948 176.519 -0.022 0.000 1.213 71 W CA 0.562 57.889 57.345 -0.030 0.000 1.283 71 W CB -0.394 29.046 29.460 -0.034 0.000 1.119 71 W HN 0.142 nan 8.180 nan 0.000 0.542 72 V N 2.238 122.155 119.914 0.005 0.000 2.215 72 V HA -0.297 3.823 4.120 0.000 0.000 0.249 72 V C 2.709 178.684 176.094 -0.199 0.000 1.054 72 V CA 2.663 64.917 62.300 -0.077 0.000 1.012 72 V CB -1.928 29.909 31.823 0.024 0.000 0.639 72 V HN 0.337 nan 8.190 nan 0.000 0.448 73 G N -1.256 107.471 108.800 -0.122 0.000 2.498 73 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 73 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 73 G C 1.539 176.331 174.900 -0.181 0.000 1.119 73 G CA 1.416 46.442 45.100 -0.122 0.000 0.766 73 G HN 0.522 nan 8.290 nan 0.000 0.552 74 T N 0.722 115.115 114.554 -0.268 0.000 2.668 74 T HA -0.067 4.283 4.350 0.000 0.000 0.258 74 T C 2.249 176.707 174.700 -0.404 0.000 1.051 74 T CA 0.933 62.851 62.100 -0.303 0.000 1.155 74 T CB -0.167 68.517 68.868 -0.306 0.000 0.864 74 T HN 0.214 nan 8.240 nan 0.000 0.413 75 N N 0.583 118.857 118.700 -0.709 0.000 2.368 75 N HA 0.094 4.834 4.740 0.000 0.000 0.176 75 N C 0.304 175.598 175.510 -0.360 0.000 1.021 75 N CA 0.045 52.734 53.050 -0.602 0.000 0.888 75 N CB -0.006 37.910 38.487 -0.952 0.000 0.995 75 N HN 0.204 nan 8.380 nan 0.000 0.437 76 L N 1.900 122.919 121.223 -0.341 0.000 2.331 76 L HA 0.171 4.511 4.340 0.000 0.000 0.278 76 L C -0.160 176.632 176.870 -0.131 0.000 1.106 76 L CA 0.183 54.916 54.840 -0.178 0.000 0.824 76 L CB 0.754 42.735 42.059 -0.130 0.000 1.142 76 L HN -0.069 nan 8.230 nan 0.000 0.443 77 E N 2.960 123.107 120.200 -0.089 0.000 2.683 77 E HA 0.269 4.619 4.350 0.000 0.000 0.224 77 E C -1.471 175.102 176.600 -0.045 0.000 1.046 77 E CA 0.002 56.361 56.400 -0.067 0.000 0.811 77 E CB 0.301 29.963 29.700 -0.062 0.000 1.296 77 E HN 0.604 nan 8.360 nan 0.000 0.421 78 D N 2.806 123.183 120.400 -0.039 0.000 3.118 78 D HA 0.206 4.846 4.640 0.000 0.000 0.259 78 D C -2.186 174.102 176.300 -0.020 0.000 1.292 78 D CA -1.626 52.359 54.000 -0.025 0.000 0.784 78 D CB 0.897 41.685 40.800 -0.021 0.000 1.413 78 D HN 0.125 nan 8.370 nan 0.000 0.583 79 P HA -0.205 nan 4.420 nan 0.000 0.221 79 P C 0.912 178.208 177.300 -0.006 0.000 1.140 79 P CA 1.440 64.531 63.100 -0.014 0.000 0.797 79 P CB 0.316 32.009 31.700 -0.013 0.000 0.756 80 A N -1.328 121.489 122.820 -0.005 0.000 1.850 80 A HA -0.067 4.253 4.320 0.000 0.000 0.212 80 A C 2.301 179.886 177.584 0.002 0.000 1.208 80 A CA 1.723 53.760 52.037 -0.001 0.000 0.609 80 A CB -1.079 17.920 19.000 -0.002 0.000 0.860 80 A HN 0.110 nan 8.150 nan 0.000 0.448 81 S N -0.312 115.388 115.700 -0.001 0.000 2.414 81 S HA -0.053 4.417 4.470 0.000 0.000 0.227 81 S C 1.974 176.577 174.600 0.005 0.000 1.022 81 S CA 0.802 59.003 58.200 0.001 0.000 0.958 81 S CB -0.275 62.923 63.200 -0.003 0.000 0.797 81 S HN 0.504 nan 8.310 nan 0.000 0.493 82 R N 1.748 122.248 120.500 -0.001 0.000 2.112 82 R HA -0.133 4.207 4.340 0.000 0.000 0.242 82 R C 1.369 177.678 176.300 0.015 0.000 1.137 82 R CA 1.807 57.907 56.100 -0.001 0.000 0.944 82 R CB -0.500 29.791 30.300 -0.015 0.000 0.857 82 R HN 0.397 nan 8.270 nan 0.000 0.435 83 D N 0.345 120.755 120.400 0.017 0.000 2.347 83 D HA -0.076 4.564 4.640 0.000 0.000 0.215 83 D C 1.665 177.990 176.300 0.043 0.000 0.976 83 D CA 0.500 54.518 54.000 0.029 0.000 0.884 83 D CB 0.120 40.934 40.800 0.024 0.000 0.915 83 D HN 0.083 nan 8.370 nan 0.000 0.526 84 L N 0.839 122.084 121.223 0.037 0.000 2.313 84 L HA -0.083 4.257 4.340 0.000 0.000 0.214 84 L C 2.143 179.053 176.870 0.067 0.000 1.119 84 L CA 0.800 55.667 54.840 0.045 0.000 0.809 84 L CB -0.012 42.061 42.059 0.024 0.000 0.933 84 L HN -0.068 nan 8.230 nan 0.000 0.449 85 V N -5.387 114.565 119.914 0.064 0.000 2.492 85 V HA -0.009 4.111 4.120 0.000 0.000 0.241 85 V C 2.141 178.315 176.094 0.134 0.000 1.041 85 V CA 1.125 63.481 62.300 0.093 0.000 1.057 85 V CB -0.949 30.911 31.823 0.062 0.000 0.711 85 V HN 0.044 nan 8.190 nan 0.000 0.468 86 V N 1.347 121.318 119.914 0.094 0.000 2.439 86 V HA -0.287 3.833 4.120 0.000 0.000 0.253 86 V C 2.916 179.078 176.094 0.114 0.000 1.074 86 V CA 2.652 65.007 62.300 0.092 0.000 1.076 86 V CB -1.119 30.743 31.823 0.064 0.000 0.664 86 V HN 0.721 nan 8.190 nan 0.000 0.461 87 S N -1.001 114.770 115.700 0.117 0.000 2.336 87 S HA -0.260 4.210 4.470 0.000 0.000 0.214 87 S C 1.985 176.674 174.600 0.148 0.000 1.032 87 S CA 1.777 60.048 58.200 0.118 0.000 1.001 87 S CB -0.569 62.696 63.200 0.108 0.000 0.953 87 S HN 0.629 nan 8.310 nan 0.000 0.430 88 Y N 2.224 122.554 120.300 0.050 0.000 2.132 88 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 88 Y C 1.963 177.903 175.900 0.065 0.000 1.193 88 Y CA 2.060 60.189 58.100 0.048 0.000 1.157 88 Y CB -0.763 37.720 38.460 0.038 0.000 0.966 88 Y HN 0.157 nan 8.280 nan 0.000 0.511 89 V N 0.844 120.877 119.914 0.198 0.000 2.232 89 V HA -0.388 3.732 4.120 0.000 0.000 0.237 89 V C 1.813 177.983 176.094 0.126 0.000 1.035 89 V CA 2.398 64.786 62.300 0.147 0.000 0.988 89 V CB -1.013 30.904 31.823 0.157 0.000 0.636 89 V HN 0.459 nan 8.190 nan 0.000 0.456 90 N N -0.565 118.235 118.700 0.167 0.000 2.580 90 N HA -0.148 4.592 4.740 0.000 0.000 0.193 90 N C 1.094 176.682 175.510 0.131 0.000 1.075 90 N CA 1.346 54.522 53.050 0.209 0.000 0.921 90 N CB -0.008 38.587 38.487 0.180 0.000 0.950 90 N HN 0.595 nan 8.380 nan 0.000 0.449 91 T N -0.441 114.138 114.554 0.042 0.000 3.364 91 T HA 0.056 4.406 4.350 0.000 0.000 0.179 91 T C 1.010 175.624 174.700 -0.143 0.000 0.939 91 T CA -0.268 61.820 62.100 -0.019 0.000 1.094 91 T CB -0.346 68.520 68.868 -0.004 0.000 1.532 91 T HN 0.006 nan 8.240 nan 0.000 0.346 92 N N 1.414 119.936 118.700 -0.296 0.000 2.405 92 N HA -0.090 4.650 4.740 0.000 0.000 0.189 92 N C 1.395 176.563 175.510 -0.569 0.000 1.021 92 N CA 0.840 53.574 53.050 -0.525 0.000 0.891 92 N CB -0.344 37.514 38.487 -1.048 0.000 0.955 92 N HN 0.207 nan 8.380 nan 0.000 0.443 93 V N -0.965 118.689 119.914 -0.433 0.000 2.735 93 V HA 0.182 4.302 4.120 0.000 0.000 0.234 93 V C 2.425 178.320 176.094 -0.331 0.000 1.121 93 V CA 1.269 63.369 62.300 -0.333 0.000 1.160 93 V CB -1.223 30.547 31.823 -0.088 0.000 0.908 93 V HN 0.266 nan 8.190 nan 0.000 0.495 94 G N 1.172 109.990 108.800 0.030 0.000 2.596 94 G HA2 -0.360 3.600 3.960 0.000 0.000 0.223 94 G HA3 -0.360 3.600 3.960 0.000 0.000 0.223 94 G C 1.512 176.374 174.900 -0.063 0.000 1.120 94 G CA 1.813 47.045 45.100 0.220 0.000 0.752 94 G HN 0.361 nan 8.290 nan 0.000 0.596 95 L N 0.828 121.953 121.223 -0.162 0.000 1.978 95 L HA -0.249 4.091 4.340 0.000 0.000 0.235 95 L C 2.705 179.387 176.870 -0.314 0.000 1.094 95 L CA 2.886 57.589 54.840 -0.229 0.000 0.814 95 L CB -0.769 41.164 42.059 -0.210 0.000 0.911 95 L HN 0.094 nan 8.230 nan 0.000 0.442 96 K N -0.667 119.514 120.400 -0.364 0.000 2.097 96 K HA -0.249 4.071 4.320 0.000 0.000 0.214 96 K C 1.991 178.507 176.600 -0.141 0.000 1.052 96 K CA 2.292 58.398 56.287 -0.301 0.000 0.932 96 K CB -0.891 31.380 32.500 -0.382 0.000 0.716 96 K HN 0.363 nan 8.250 nan 0.000 0.455 97 F N 1.107 121.059 119.950 0.003 0.000 2.000 97 F HA -0.120 4.407 4.527 0.000 0.000 0.295 97 F C 2.621 178.410 175.800 -0.018 0.000 1.159 97 F CA 1.170 59.182 58.000 0.021 0.000 1.171 97 F CB -1.281 37.717 39.000 -0.004 0.000 0.971 97 F HN 0.000 nan 8.300 nan 0.000 0.479 98 R N 0.443 121.021 120.500 0.130 0.000 2.162 98 R HA -0.322 4.018 4.340 0.000 0.000 0.245 98 R C 2.077 178.384 176.300 0.012 0.000 1.129 98 R CA 2.176 58.302 56.100 0.043 0.000 0.940 98 R CB -1.268 29.023 30.300 -0.015 0.000 0.875 98 R HN 0.497 nan 8.270 nan 0.000 0.437 99 Q N 1.020 120.602 119.800 -0.363 0.000 1.861 99 Q HA -0.260 4.080 4.340 0.000 0.000 0.242 99 Q C 2.324 178.440 176.000 0.194 0.000 1.025 99 Q CA 2.656 58.145 55.803 -0.524 0.000 0.886 99 Q CB -0.266 28.128 28.738 -0.574 0.000 0.969 99 Q HN 0.381 nan 8.270 nan 0.000 0.418 100 L N -0.117 121.243 121.223 0.227 0.000 1.971 100 L HA -0.185 4.155 4.340 0.000 0.000 0.215 100 L C 2.407 179.592 176.870 0.524 0.000 1.072 100 L CA 1.928 57.084 54.840 0.526 0.000 0.758 100 L CB -1.635 40.757 42.059 0.555 0.000 0.889 100 L HN 0.476 nan 8.230 nan 0.000 0.433 101 L N -0.121 121.326 121.223 0.372 0.000 2.131 101 L HA -0.327 4.013 4.340 0.000 0.000 0.247 101 L C 2.451 179.430 176.870 0.181 0.000 1.112 101 L CA 2.949 57.941 54.840 0.253 0.000 0.843 101 L CB -1.449 40.719 42.059 0.183 0.000 0.948 101 L HN 0.772 nan 8.230 nan 0.000 0.444 102 W N 0.371 121.722 121.300 0.085 0.000 2.283 102 W HA -0.418 4.242 4.660 0.000 0.000 0.335 102 W C 2.486 179.030 176.519 0.040 0.000 1.313 102 W CA 3.234 60.624 57.345 0.076 0.000 1.263 102 W CB -1.500 28.056 29.460 0.160 0.000 1.141 102 W HN 0.514 nan 8.180 nan 0.000 0.468 103 F N 1.089 120.593 119.950 -0.743 0.000 2.053 103 F HA -0.444 4.083 4.527 0.000 0.000 0.295 103 F C 2.465 177.862 175.800 -0.671 0.000 1.102 103 F CA 2.830 60.119 58.000 -1.184 0.000 1.225 103 F CB -1.775 36.832 39.000 -0.655 0.000 0.961 103 F HN 0.134 nan 8.300 nan 0.000 0.495 104 H N 0.972 118.885 119.070 -1.929 0.000 2.261 104 H HA -0.223 4.333 4.556 0.000 0.000 0.290 104 H C 2.499 177.347 175.328 -0.799 0.000 1.081 104 H CA 2.641 57.739 56.048 -1.582 0.000 1.196 104 H CB -0.998 28.199 29.762 -0.941 0.000 1.350 104 H HN 0.451 nan 8.280 nan 0.000 0.498 105 I N 0.539 120.913 120.570 -0.327 0.000 2.103 105 I HA -0.398 3.772 4.170 0.000 0.000 0.241 105 I C 2.642 178.701 176.117 -0.097 0.000 1.036 105 I CA 1.821 63.052 61.300 -0.116 0.000 1.300 105 I CB -0.598 37.393 38.000 -0.015 0.000 1.010 105 I HN 0.147 nan 8.210 nan 0.000 0.406 106 S N 0.624 116.169 115.700 -0.258 0.000 2.372 106 S HA -0.285 4.185 4.470 0.000 0.000 0.227 106 S C 2.162 176.761 174.600 -0.002 0.000 1.044 106 S CA 1.478 59.589 58.200 -0.148 0.000 1.050 106 S CB -0.682 62.208 63.200 -0.517 0.000 0.901 106 S HN 0.605 nan 8.310 nan 0.000 0.447 107 A N 2.133 124.812 122.820 -0.235 0.000 1.849 107 A HA -0.157 4.163 4.320 0.000 0.000 0.216 107 A C 2.082 179.613 177.584 -0.089 0.000 1.225 107 A CA 2.022 53.931 52.037 -0.213 0.000 0.653 107 A CB -1.265 17.400 19.000 -0.557 0.000 0.844 107 A HN 0.372 nan 8.150 nan 0.000 0.453 108 L N 0.410 121.525 121.223 -0.179 0.000 2.064 108 L HA -0.259 4.081 4.340 0.000 0.000 0.216 108 L C 2.813 179.695 176.870 0.020 0.000 1.077 108 L CA 2.731 57.489 54.840 -0.136 0.000 0.766 108 L CB -1.738 40.091 42.059 -0.383 0.000 0.890 108 L HN 0.686 nan 8.230 nan 0.000 0.435 109 T N -4.417 110.231 114.554 0.156 0.000 2.915 109 T HA -0.092 4.258 4.350 0.000 0.000 0.269 109 T C 1.226 175.797 174.700 -0.215 0.000 1.071 109 T CA 1.189 63.355 62.100 0.108 0.000 1.132 109 T CB -0.338 68.715 68.868 0.309 0.000 0.878 109 T HN 0.225 nan 8.240 nan 0.000 0.479 110 F N 0.993 120.948 119.950 0.009 0.000 2.871 110 F HA 0.534 5.061 4.527 0.000 0.000 0.344 110 F C 1.240 177.049 175.800 0.014 0.000 1.078 110 F CA -0.465 57.549 58.000 0.023 0.000 1.149 110 F CB 0.627 39.655 39.000 0.047 0.000 1.087 110 F HN 0.421 nan 8.300 nan 0.000 0.557 111 G N 1.729 110.607 108.800 0.129 0.000 3.436 111 G HA2 -0.207 3.753 3.960 0.000 0.000 0.685 111 G HA3 -0.207 3.753 3.960 0.000 0.000 0.685 111 G C 0.663 175.610 174.900 0.078 0.000 1.039 111 G CA -0.053 45.094 45.100 0.078 0.000 0.879 111 G HN 0.339 nan 8.290 nan 0.000 0.478 112 R N 1.107 121.630 120.500 0.038 0.000 2.261 112 R HA -0.285 4.055 4.340 0.000 0.000 0.252 112 R C 2.078 178.436 176.300 0.096 0.000 1.116 112 R CA 2.666 58.801 56.100 0.059 0.000 0.942 112 R CB -0.308 30.069 30.300 0.129 0.000 0.932 112 R HN 0.703 nan 8.270 nan 0.000 0.441 113 E N -0.338 119.923 120.200 0.101 0.000 1.983 113 E HA -0.200 4.150 4.350 0.000 0.000 0.208 113 E C 2.030 178.691 176.600 0.102 0.000 1.006 113 E CA 2.275 58.734 56.400 0.099 0.000 0.872 113 E CB -0.886 28.868 29.700 0.089 0.000 0.806 113 E HN 0.680 nan 8.360 nan 0.000 0.510 114 T N -0.008 114.612 114.554 0.110 0.000 2.680 114 T HA -0.221 4.129 4.350 0.000 0.000 0.268 114 T C 2.146 176.936 174.700 0.149 0.000 1.033 114 T CA 2.294 64.472 62.100 0.129 0.000 1.152 114 T CB -1.056 67.897 68.868 0.142 0.000 0.859 114 T HN 0.010 nan 8.240 nan 0.000 0.452 115 V N 2.389 122.385 119.914 0.137 0.000 2.217 115 V HA -0.232 3.888 4.120 0.000 0.000 0.248 115 V C 2.843 178.995 176.094 0.096 0.000 1.050 115 V CA 2.404 64.770 62.300 0.110 0.000 1.007 115 V CB -1.051 30.801 31.823 0.048 0.000 0.639 115 V HN 0.499 nan 8.190 nan 0.000 0.452 116 L N -0.372 120.887 121.223 0.059 0.000 2.021 116 L HA -0.314 4.026 4.340 0.000 0.000 0.215 116 L C 2.634 179.557 176.870 0.088 0.000 1.074 116 L CA 2.303 57.163 54.840 0.032 0.000 0.760 116 L CB -0.800 41.277 42.059 0.030 0.000 0.889 116 L HN 0.532 nan 8.230 nan 0.000 0.433 117 E N -0.258 120.015 120.200 0.121 0.000 2.095 117 E HA -0.357 3.993 4.350 0.000 0.000 0.212 117 E C 2.088 178.825 176.600 0.229 0.000 1.044 117 E CA 2.354 58.844 56.400 0.149 0.000 0.857 117 E CB -0.451 29.333 29.700 0.140 0.000 0.764 117 E HN 0.559 nan 8.360 nan 0.000 0.462 118 Y N 0.649 121.003 120.300 0.090 0.000 2.014 118 Y HA -0.365 4.185 4.550 0.000 0.000 0.270 118 Y C 2.550 178.540 175.900 0.150 0.000 1.145 118 Y CA 1.340 59.511 58.100 0.119 0.000 1.106 118 Y CB -0.500 38.015 38.460 0.092 0.000 0.968 118 Y HN 0.286 nan 8.280 nan 0.000 0.484 119 L N 0.922 122.146 121.223 0.001 0.000 2.040 119 L HA -0.313 4.027 4.340 0.000 0.000 0.228 119 L C 2.159 179.087 176.870 0.096 0.000 1.092 119 L CA 2.393 57.144 54.840 -0.147 0.000 0.805 119 L CB -1.404 40.570 42.059 -0.142 0.000 0.905 119 L HN 0.323 nan 8.230 nan 0.000 0.443 120 V N -0.510 119.479 119.914 0.124 0.000 2.239 120 V HA -0.430 3.690 4.120 0.000 0.000 0.246 120 V C 2.600 178.820 176.094 0.209 0.000 1.037 120 V CA 2.541 64.931 62.300 0.150 0.000 1.012 120 V CB -1.652 30.246 31.823 0.125 0.000 0.650 120 V HN 0.777 nan 8.190 nan 0.000 0.467 121 S N -0.552 115.280 115.700 0.220 0.000 2.393 121 S HA -0.353 4.117 4.470 0.000 0.000 0.235 121 S C 1.855 176.623 174.600 0.280 0.000 1.061 121 S CA 2.703 61.034 58.200 0.219 0.000 1.129 121 S CB -0.724 62.611 63.200 0.225 0.000 1.011 121 S HN 0.525 nan 8.310 nan 0.000 0.436 122 F N 2.471 122.550 119.950 0.214 0.000 2.111 122 F HA -0.129 4.398 4.527 0.000 0.000 0.300 122 F C 2.210 178.106 175.800 0.159 0.000 1.088 122 F CA 1.779 59.905 58.000 0.211 0.000 1.243 122 F CB -1.265 37.792 39.000 0.096 0.000 0.996 122 F HN 0.296 nan 8.300 nan 0.000 0.483 123 G N 0.292 109.371 108.800 0.464 0.000 2.703 123 G HA2 -0.369 3.591 3.960 0.000 0.000 0.222 123 G HA3 -0.369 3.591 3.960 0.000 0.000 0.222 123 G C 1.788 176.722 174.900 0.058 0.000 1.183 123 G CA 2.019 47.281 45.100 0.270 0.000 0.775 123 G HN 0.396 nan 8.290 nan 0.000 0.615 124 V N -0.264 119.673 119.914 0.039 0.000 2.469 124 V HA -0.169 3.951 4.120 0.000 0.000 0.251 124 V C 2.186 178.235 176.094 -0.075 0.000 1.064 124 V CA 1.935 64.207 62.300 -0.047 0.000 1.066 124 V CB -0.669 31.133 31.823 -0.036 0.000 0.667 124 V HN 0.610 nan 8.190 nan 0.000 0.461 125 W N 0.639 121.784 121.300 -0.258 0.000 2.248 125 W HA -0.358 4.302 4.660 0.000 0.000 0.328 125 W C 2.350 178.664 176.519 -0.341 0.000 1.251 125 W CA 2.407 59.522 57.345 -0.383 0.000 1.178 125 W CB -0.528 28.464 29.460 -0.780 0.000 1.167 125 W HN 0.267 nan 8.180 nan 0.000 0.460 126 I N 1.780 122.590 120.570 0.400 0.000 2.194 126 I HA -0.270 3.900 4.170 0.000 0.000 0.246 126 I C 2.027 178.144 176.117 0.001 0.000 1.093 126 I CA 1.826 63.353 61.300 0.379 0.000 1.355 126 I CB -0.830 37.340 38.000 0.285 0.000 1.046 126 I HN 0.058 nan 8.210 nan 0.000 0.413 127 R N 0.373 120.801 120.500 -0.120 0.000 2.400 127 R HA 0.031 4.371 4.340 0.000 0.000 0.207 127 R C -0.302 175.869 176.300 -0.215 0.000 1.192 127 R CA 0.460 56.440 56.100 -0.199 0.000 1.181 127 R CB -0.958 29.195 30.300 -0.246 0.000 0.947 127 R HN 0.354 nan 8.270 nan 0.000 0.479 128 T N 0.752 115.148 114.554 -0.263 0.000 2.879 128 T HA 0.297 4.647 4.350 0.000 0.000 0.290 128 T C -2.471 171.986 174.700 -0.404 0.000 0.993 128 T CA -1.633 60.235 62.100 -0.386 0.000 0.975 128 T CB 2.695 71.265 68.868 -0.497 0.000 0.981 128 T HN -0.188 nan 8.240 nan 0.000 0.439 129 P HA 0.198 nan 4.420 nan 0.000 0.275 129 P C -1.849 175.314 177.300 -0.228 0.000 1.270 129 P CA -1.018 61.929 63.100 -0.255 0.000 0.791 129 P CB -0.013 31.547 31.700 -0.232 0.000 1.089 130 P HA -0.325 nan 4.420 nan 0.000 0.223 130 P C 0.963 178.299 177.300 0.060 0.000 1.031 130 P CA 1.875 64.970 63.100 -0.008 0.000 0.993 130 P CB -0.728 30.990 31.700 0.030 0.000 0.599 131 A N -2.287 120.598 122.820 0.110 0.000 2.204 131 A HA -0.295 4.025 4.320 0.000 0.000 0.225 131 A C 1.685 179.279 177.584 0.016 0.000 1.187 131 A CA 2.169 54.236 52.037 0.049 0.000 0.689 131 A CB -1.912 17.080 19.000 -0.014 0.000 0.823 131 A HN 0.412 nan 8.150 nan 0.000 0.496 132 Y N -0.758 119.455 120.300 -0.145 0.000 2.732 132 Y HA 0.181 4.731 4.550 0.000 0.000 0.208 132 Y C 1.220 176.989 175.900 -0.218 0.000 0.957 132 Y CA -0.236 57.766 58.100 -0.164 0.000 1.169 132 Y CB -0.492 37.858 38.460 -0.183 0.000 1.045 132 Y HN 0.277 nan 8.280 nan 0.000 0.467 133 R N 3.170 123.592 120.500 -0.130 0.000 4.082 133 R HA -0.108 4.232 4.340 0.000 0.000 0.210 133 R C -2.913 173.229 176.300 -0.264 0.000 0.488 133 R CA -0.614 55.232 56.100 -0.423 0.000 0.946 133 R CB -1.272 28.394 30.300 -1.056 0.000 0.976 133 R HN 0.057 nan 8.270 nan 0.000 0.301 134 P HA -0.016 nan 4.420 nan 0.000 0.261 134 P C -2.039 175.371 177.300 0.183 0.000 1.173 134 P CA -0.756 62.367 63.100 0.037 0.000 0.760 134 P CB 0.461 32.188 31.700 0.044 0.000 0.783 135 P HA -0.075 nan 4.420 nan 0.000 0.249 135 P C -0.107 177.331 177.300 0.230 0.000 1.227 135 P CA 1.113 64.380 63.100 0.278 0.000 0.753 135 P CB -0.280 31.515 31.700 0.159 0.000 0.966 136 N N -0.029 118.805 118.700 0.223 0.000 2.920 136 N HA 0.221 4.961 4.740 0.000 0.000 0.310 136 N C 0.159 175.786 175.510 0.194 0.000 1.384 136 N CA -0.258 52.883 53.050 0.152 0.000 1.083 136 N CB 0.212 38.760 38.487 0.101 0.000 1.389 136 N HN 0.022 nan 8.380 nan 0.000 0.521 137 A N 1.673 124.627 122.820 0.225 0.000 2.609 137 A HA 0.113 4.433 4.320 0.000 0.000 0.232 137 A C -1.827 175.805 177.584 0.080 0.000 1.041 137 A CA -0.330 51.739 52.037 0.054 0.000 0.753 137 A CB -0.424 18.131 19.000 -0.742 0.000 0.966 137 A HN 0.164 nan 8.150 nan 0.000 0.510 138 P HA 0.202 nan 4.420 nan 0.000 0.266 138 P C -0.516 176.770 177.300 -0.022 0.000 1.193 138 P CA 0.541 63.673 63.100 0.053 0.000 0.770 138 P CB 0.307 32.072 31.700 0.109 0.000 0.836 139 I N 1.202 121.620 120.570 -0.252 0.000 2.892 139 I HA 0.242 4.412 4.170 0.000 0.000 0.306 139 I C 0.005 175.784 176.117 -0.562 0.000 1.078 139 I CA -1.430 59.728 61.300 -0.236 0.000 1.032 139 I CB 1.618 39.586 38.000 -0.053 0.000 1.229 139 I HN 0.123 nan 8.210 nan 0.000 0.435 140 L N 3.439 124.541 121.223 -0.202 0.000 2.774 140 L HA 0.046 4.386 4.340 0.000 0.000 0.279 140 L C 0.362 177.158 176.870 -0.123 0.000 1.137 140 L CA 0.888 55.626 54.840 -0.172 0.000 1.021 140 L CB -0.351 41.658 42.059 -0.083 0.000 1.366 140 L HN 0.572 nan 8.230 nan 0.000 0.471 141 S N 3.412 119.052 115.700 -0.099 0.000 2.499 141 S HA 0.267 4.737 4.470 0.000 0.000 0.275 141 S C 0.298 175.096 174.600 0.330 0.000 1.257 141 S CA -0.572 57.672 58.200 0.075 0.000 1.050 141 S CB 0.207 63.412 63.200 0.009 0.000 0.937 141 S HN 0.739 nan 8.310 nan 0.000 0.490 142 T N 7.156 121.918 114.554 0.347 0.000 2.738 142 T HA 0.073 4.423 4.350 0.000 0.000 0.277 142 T C 0.496 175.297 174.700 0.168 0.000 0.981 142 T CA 0.051 62.324 62.100 0.288 0.000 1.211 142 T CB -1.035 67.887 68.868 0.091 0.000 0.932 142 T HN 0.731 nan 8.240 nan 0.000 0.522 143 L N 3.159 124.492 121.223 0.183 0.000 3.184 143 L HA -0.019 4.321 4.340 0.000 0.000 0.341 143 L C -2.283 174.628 176.870 0.068 0.000 1.112 143 L CA -1.334 53.581 54.840 0.124 0.000 0.842 143 L CB -1.131 40.960 42.059 0.052 0.000 1.260 143 L HN 0.299 nan 8.230 nan 0.000 0.573 144 P HA 0.019 nan 4.420 nan 0.000 0.265 144 P C 0.391 177.710 177.300 0.032 0.000 1.187 144 P CA -0.030 63.096 63.100 0.045 0.000 0.766 144 P CB 0.747 32.473 31.700 0.044 0.000 0.820 145 E N 0.693 120.906 120.200 0.022 0.000 1.937 145 E HA -0.117 4.233 4.350 0.000 0.000 0.210 145 E C 1.006 177.615 176.600 0.016 0.000 0.961 145 E CA 1.721 58.130 56.400 0.014 0.000 0.883 145 E CB -0.704 29.003 29.700 0.011 0.000 0.819 145 E HN 0.647 nan 8.360 nan 0.000 0.560 146 T N -2.870 111.693 114.554 0.015 0.000 2.768 146 T HA 0.568 4.918 4.350 0.000 0.000 0.268 146 T C 0.247 174.957 174.700 0.017 0.000 0.969 146 T CA -0.927 61.182 62.100 0.015 0.000 1.008 146 T CB 1.424 70.299 68.868 0.011 0.000 1.371 146 T HN 0.060 nan 8.240 nan 0.000 0.587 147 T N 0.000 114.563 114.554 0.016 0.000 3.816 147 T HA 0.000 4.350 4.350 0.000 0.000 0.228 147 T CA 0.000 62.110 62.100 0.016 0.000 1.349 147 T CB 0.000 68.878 68.868 0.017 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658