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 3i1o_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.019 0.000 0.988 3 K CA 0.000 56.297 56.287 0.016 0.000 0.838 3 K CB 0.000 32.512 32.500 0.019 0.000 1.064 4 I N 0.831 121.414 120.570 0.020 0.000 3.842 4 I HA 0.431 4.601 4.170 0.000 0.000 0.273 4 I C 0.572 176.715 176.117 0.044 0.000 1.348 4 I CA -1.524 59.789 61.300 0.022 0.000 0.948 4 I CB 0.554 38.557 38.000 0.004 0.000 1.534 4 I HN 0.627 nan 8.210 nan 0.000 0.656 5 R N 1.584 122.117 120.500 0.055 0.000 2.501 5 R HA -0.042 4.298 4.340 0.000 0.000 0.319 5 R C -0.368 176.019 176.300 0.146 0.000 0.913 5 R CA 0.415 56.577 56.100 0.104 0.000 1.104 5 R CB -0.015 30.368 30.300 0.138 0.000 0.901 5 R HN 0.666 nan 8.270 nan 0.000 0.407 6 T N 5.854 120.480 114.554 0.120 0.000 2.963 6 T HA 0.258 4.608 4.350 0.000 0.000 0.343 6 T C -0.218 174.538 174.700 0.095 0.000 1.146 6 T CA -0.909 61.258 62.100 0.111 0.000 1.016 6 T CB 0.334 69.244 68.868 0.069 0.000 1.046 6 T HN 0.302 nan 8.240 nan 0.000 0.496 7 L N 4.250 125.538 121.223 0.109 0.000 2.281 7 L HA 0.412 4.752 4.340 0.000 0.000 0.285 7 L C 0.494 177.364 176.870 0.001 0.000 1.074 7 L CA -0.290 54.563 54.840 0.022 0.000 0.817 7 L CB 0.937 42.941 42.059 -0.092 0.000 1.168 7 L HN 0.753 nan 8.230 nan 0.000 0.434 8 Q N 2.141 121.938 119.800 -0.005 0.000 2.361 8 Q HA 0.546 4.886 4.340 0.000 0.000 0.250 8 Q C -0.047 175.937 176.000 -0.026 0.000 1.023 8 Q CA -0.061 55.738 55.803 -0.007 0.000 0.915 8 Q CB 1.327 30.066 28.738 0.002 0.000 1.238 8 Q HN 0.786 nan 8.270 nan 0.000 0.451 9 G N 2.580 111.361 108.800 -0.033 0.000 2.574 9 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 9 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 9 G C -1.576 173.304 174.900 -0.033 0.000 1.298 9 G CA -0.899 44.173 45.100 -0.047 0.000 0.952 9 G HN 0.559 nan 8.290 nan 0.000 0.477 10 R N 1.782 122.262 120.500 -0.034 0.000 2.295 10 R HA 0.503 4.843 4.340 0.000 0.000 0.324 10 R C -0.154 176.127 176.300 -0.032 0.000 0.968 10 R CA -0.470 55.614 56.100 -0.026 0.000 0.837 10 R CB 1.252 31.540 30.300 -0.020 0.000 1.133 10 R HN 0.302 nan 8.270 nan 0.000 0.450 11 V N 4.278 124.175 119.914 -0.029 0.000 3.083 11 V HA -0.090 4.030 4.120 0.000 0.000 0.303 11 V C 0.917 176.990 176.094 -0.034 0.000 1.151 11 V CA 0.679 62.959 62.300 -0.033 0.000 1.275 11 V CB 1.323 33.129 31.823 -0.028 0.000 0.950 11 V HN 0.784 nan 8.190 nan 0.000 0.506 12 V N 1.938 121.828 119.914 -0.041 0.000 3.968 12 V HA 0.283 4.403 4.120 0.000 0.000 0.298 12 V C 0.058 176.126 176.094 -0.044 0.000 1.699 12 V CA 0.753 63.030 62.300 -0.037 0.000 1.282 12 V CB 0.787 32.589 31.823 -0.035 0.000 0.994 12 V HN 0.973 nan 8.190 nan 0.000 0.402 13 S N 0.386 116.053 115.700 -0.055 0.000 2.571 13 S HA 0.401 4.871 4.470 0.000 0.000 0.238 13 S C -0.934 173.631 174.600 -0.060 0.000 1.153 13 S CA -0.158 58.005 58.200 -0.062 0.000 1.141 13 S CB 1.254 64.399 63.200 -0.092 0.000 1.133 13 S HN 0.318 nan 8.310 nan 0.000 0.464 14 D N 3.344 123.717 120.400 -0.044 0.000 3.179 14 D HA 0.402 5.042 4.640 0.000 0.000 0.267 14 D C 0.860 177.140 176.300 -0.034 0.000 1.348 14 D CA -0.199 53.778 54.000 -0.039 0.000 0.897 14 D CB 0.346 41.127 40.800 -0.031 0.000 1.062 14 D HN 0.348 nan 8.370 nan 0.000 0.494 15 K N -0.335 120.042 120.400 -0.038 0.000 2.362 15 K HA 0.246 4.566 4.320 0.000 0.000 0.203 15 K C 0.847 177.434 176.600 -0.021 0.000 1.198 15 K CA 0.251 56.521 56.287 -0.027 0.000 0.908 15 K CB -0.011 32.473 32.500 -0.027 0.000 1.236 15 K HN 0.267 nan 8.250 nan 0.000 0.487 16 M N 2.350 121.935 119.600 -0.024 0.000 2.245 16 M HA 0.036 4.516 4.480 0.000 0.000 0.330 16 M C 0.193 176.491 176.300 -0.003 0.000 1.098 16 M CA 0.445 55.742 55.300 -0.005 0.000 1.172 16 M CB 0.341 32.943 32.600 0.003 0.000 1.467 16 M HN -0.080 nan 8.290 nan 0.000 0.454 17 E N 2.887 123.094 120.200 0.013 0.000 2.292 17 E HA 0.026 4.376 4.350 0.000 0.000 0.265 17 E C -0.135 176.474 176.600 0.015 0.000 1.093 17 E CA 0.178 56.585 56.400 0.012 0.000 0.922 17 E CB 0.150 29.865 29.700 0.024 0.000 1.001 17 E HN 0.554 nan 8.360 nan 0.000 0.444 18 K N 0.087 120.463 120.400 -0.040 0.000 3.500 18 K HA -0.159 4.161 4.320 0.000 0.000 0.313 18 K C -0.378 176.079 176.600 -0.239 0.000 1.338 18 K CA 1.091 57.290 56.287 -0.147 0.000 0.963 18 K CB -1.334 31.132 32.500 -0.057 0.000 1.267 18 K HN 0.661 nan 8.250 nan 0.000 0.448 19 S N -0.129 115.531 115.700 -0.065 0.000 2.579 19 S HA 0.856 5.326 4.470 0.000 0.000 0.272 19 S C -0.771 173.809 174.600 -0.033 0.000 1.141 19 S CA -0.894 57.302 58.200 -0.007 0.000 0.843 19 S CB 2.819 66.102 63.200 0.139 0.000 1.122 19 S HN 0.361 nan 8.310 nan 0.000 0.468 20 I N -1.436 119.110 120.570 -0.041 0.000 3.006 20 I HA 0.688 4.858 4.170 0.000 0.000 0.306 20 I C -1.832 174.198 176.117 -0.146 0.000 1.250 20 I CA -1.109 60.139 61.300 -0.086 0.000 0.996 20 I CB 1.580 39.542 38.000 -0.062 0.000 1.261 20 I HN 0.522 nan 8.210 nan 0.000 0.442 21 V N 4.824 124.619 119.914 -0.198 0.000 2.348 21 V HA 0.392 4.512 4.120 0.000 0.000 0.270 21 V C 0.275 176.299 176.094 -0.116 0.000 1.037 21 V CA -0.443 61.714 62.300 -0.240 0.000 0.872 21 V CB 1.079 32.719 31.823 -0.304 0.000 1.002 21 V HN 0.509 nan 8.190 nan 0.000 0.464 22 V N 4.327 124.189 119.914 -0.087 0.000 2.547 22 V HA 0.839 4.959 4.120 0.000 0.000 0.299 22 V C 0.414 176.460 176.094 -0.081 0.000 1.040 22 V CA -0.410 61.846 62.300 -0.074 0.000 0.913 22 V CB 1.927 33.709 31.823 -0.069 0.000 0.992 22 V HN 0.945 nan 8.190 nan 0.000 0.449 23 A N 4.805 127.582 122.820 -0.070 0.000 2.355 23 A HA 0.935 5.255 4.320 0.000 0.000 0.324 23 A C -1.166 176.373 177.584 -0.075 0.000 1.117 23 A CA -0.489 51.507 52.037 -0.069 0.000 0.785 23 A CB 1.059 20.031 19.000 -0.047 0.000 1.254 23 A HN 0.630 nan 8.150 nan 0.000 0.453 24 I N 1.389 121.910 120.570 -0.083 0.000 2.447 24 I HA 0.303 4.473 4.170 0.000 0.000 0.287 24 I C -0.145 175.940 176.117 -0.053 0.000 1.023 24 I CA 0.164 61.418 61.300 -0.076 0.000 1.083 24 I CB 2.011 39.943 38.000 -0.114 0.000 1.245 24 I HN 0.739 nan 8.210 nan 0.000 0.434 25 E N 6.315 126.496 120.200 -0.032 0.000 2.248 25 E HA 0.796 5.146 4.350 0.000 0.000 0.272 25 E C -0.558 176.044 176.600 0.003 0.000 1.008 25 E CA -0.872 55.514 56.400 -0.024 0.000 0.856 25 E CB 1.729 31.421 29.700 -0.014 0.000 1.120 25 E HN 0.508 nan 8.360 nan 0.000 0.397 26 R N 0.731 121.224 120.500 -0.012 0.000 2.766 26 R HA 0.535 4.875 4.340 0.000 0.000 0.270 26 R C -1.392 174.913 176.300 0.009 0.000 1.035 26 R CA -0.922 55.206 56.100 0.046 0.000 0.911 26 R CB 0.961 31.279 30.300 0.030 0.000 1.243 26 R HN 0.315 nan 8.270 nan 0.000 0.460 27 F N 0.731 120.675 119.950 -0.010 0.000 2.496 27 F HA 0.380 4.907 4.527 0.000 0.000 0.341 27 F C -0.591 175.298 175.800 0.148 0.000 1.134 27 F CA -0.754 57.257 58.000 0.017 0.000 0.968 27 F CB 2.399 41.290 39.000 -0.182 0.000 1.205 27 F HN 0.253 nan 8.300 nan 0.000 0.436 28 V N 6.179 126.273 119.914 0.300 0.000 2.293 28 V HA 0.370 4.490 4.120 0.000 0.000 0.275 28 V C -0.169 176.137 176.094 0.353 0.000 1.021 28 V CA -0.898 61.577 62.300 0.292 0.000 0.815 28 V CB 0.760 32.649 31.823 0.109 0.000 1.025 28 V HN 0.560 nan 8.190 nan 0.000 0.448 29 K N 6.331 126.963 120.400 0.386 0.000 2.258 29 K HA -0.097 4.223 4.320 0.000 0.000 0.266 29 K C 0.336 176.922 176.600 -0.023 0.000 1.204 29 K CA 0.653 56.841 56.287 -0.165 0.000 1.206 29 K CB -0.801 31.504 32.500 -0.325 0.000 0.854 29 K HN 0.844 nan 8.250 nan 0.000 0.453 30 H N 5.650 124.691 119.070 -0.048 0.000 3.140 30 H HA -0.049 4.507 4.556 0.000 0.000 0.316 30 H C -1.655 173.644 175.328 -0.049 0.000 0.986 30 H CA -1.031 55.016 56.048 -0.002 0.000 1.397 30 H CB 0.762 30.564 29.762 0.067 0.000 1.377 30 H HN 0.481 nan 8.280 nan 0.000 0.585 31 P HA -0.221 nan 4.420 nan 0.000 0.206 31 P C 1.427 178.720 177.300 -0.011 0.000 1.142 31 P CA 2.345 65.344 63.100 -0.168 0.000 0.946 31 P CB -0.003 31.510 31.700 -0.312 0.000 0.777 32 I N -5.991 114.596 120.570 0.028 0.000 3.812 32 I HA 0.110 4.280 4.170 0.000 0.000 0.320 32 I C 0.808 176.609 176.117 -0.526 0.000 1.276 32 I CA 0.728 61.860 61.300 -0.279 0.000 1.164 32 I CB -0.594 37.117 38.000 -0.481 0.000 1.009 32 I HN 0.027 nan 8.210 nan 0.000 0.431 33 Y N 0.904 121.285 120.300 0.135 0.000 2.590 33 Y HA 0.367 4.917 4.550 0.000 0.000 0.263 33 Y C 1.848 177.721 175.900 -0.046 0.000 1.069 33 Y CA -0.096 57.964 58.100 -0.067 0.000 1.242 33 Y CB 0.880 39.161 38.460 -0.299 0.000 1.357 33 Y HN 0.178 nan 8.280 nan 0.000 0.556 34 G N 2.010 110.877 108.800 0.111 0.000 2.321 34 G HA2 -0.314 3.646 3.960 0.000 0.000 0.287 34 G HA3 -0.314 3.646 3.960 0.000 0.000 0.287 34 G C 0.068 174.917 174.900 -0.086 0.000 1.018 34 G CA 0.560 45.645 45.100 -0.025 0.000 0.855 34 G HN 0.172 nan 8.290 nan 0.000 0.507 35 K N -0.230 120.168 120.400 -0.002 0.000 2.206 35 K HA 0.523 4.844 4.320 0.000 0.000 0.264 35 K C -0.506 176.138 176.600 0.073 0.000 0.967 35 K CA -1.079 55.213 56.287 0.008 0.000 0.844 35 K CB 0.457 32.978 32.500 0.036 0.000 1.099 35 K HN -0.085 nan 8.250 nan 0.000 0.441 36 F N 5.458 125.527 119.950 0.199 0.000 2.462 36 F HA 0.206 4.733 4.527 0.000 0.000 0.360 36 F C 0.828 176.785 175.800 0.262 0.000 1.134 36 F CA -0.526 57.665 58.000 0.319 0.000 1.148 36 F CB -0.028 39.229 39.000 0.428 0.000 1.147 36 F HN 0.369 nan 8.300 nan 0.000 0.550 37 I N 2.308 123.026 120.570 0.247 0.000 2.750 37 I HA 0.512 4.682 4.170 0.000 0.000 0.308 37 I C -0.490 175.283 176.117 -0.573 0.000 1.016 37 I CA -1.003 60.236 61.300 -0.103 0.000 1.098 37 I CB 1.433 39.443 38.000 0.016 0.000 1.279 37 I HN 0.122 nan 8.210 nan 0.000 0.454 38 K N 3.852 123.911 120.400 -0.569 0.000 2.270 38 K HA 0.398 4.718 4.320 0.000 0.000 0.276 38 K C -0.690 175.751 176.600 -0.265 0.000 1.023 38 K CA -0.344 55.610 56.287 -0.555 0.000 0.955 38 K CB 1.158 33.459 32.500 -0.332 0.000 0.975 38 K HN 0.580 nan 8.250 nan 0.000 0.471 39 R N 0.223 120.599 120.500 -0.208 0.000 2.621 39 R HA 0.286 4.626 4.340 0.000 0.000 0.284 39 R C -1.047 175.206 176.300 -0.078 0.000 0.998 39 R CA -0.370 55.667 56.100 -0.105 0.000 0.895 39 R CB 1.622 31.880 30.300 -0.071 0.000 1.195 39 R HN 0.773 nan 8.270 nan 0.000 0.450 40 T N -0.967 113.552 114.554 -0.057 0.000 2.885 40 T HA 0.729 5.079 4.350 0.000 0.000 0.285 40 T C -0.551 174.121 174.700 -0.045 0.000 1.019 40 T CA -0.706 61.365 62.100 -0.049 0.000 1.010 40 T CB 1.962 70.804 68.868 -0.042 0.000 1.022 40 T HN 0.381 nan 8.240 nan 0.000 0.466 41 T N 2.233 116.754 114.554 -0.055 0.000 2.928 41 T HA 0.469 4.819 4.350 0.000 0.000 0.296 41 T C -0.788 173.867 174.700 -0.074 0.000 1.000 41 T CA -0.970 61.092 62.100 -0.063 0.000 0.989 41 T CB 1.351 70.169 68.868 -0.083 0.000 1.005 41 T HN 0.608 nan 8.240 nan 0.000 0.442 42 K N 3.028 123.400 120.400 -0.047 0.000 2.347 42 K HA 0.493 4.813 4.320 0.000 0.000 0.262 42 K C -0.899 175.704 176.600 0.005 0.000 1.052 42 K CA -0.784 55.490 56.287 -0.022 0.000 0.946 42 K CB 0.677 33.189 32.500 0.019 0.000 1.220 42 K HN 0.193 nan 8.250 nan 0.000 0.450 43 L N 2.592 123.773 121.223 -0.069 0.000 2.379 43 L HA 0.263 4.603 4.340 0.000 0.000 0.269 43 L C 0.006 176.959 176.870 0.138 0.000 1.084 43 L CA -0.481 54.312 54.840 -0.080 0.000 0.802 43 L CB 0.412 42.197 42.059 -0.456 0.000 1.175 43 L HN 0.455 nan 8.230 nan 0.000 0.448 44 H N 1.123 120.185 119.070 -0.013 0.000 2.640 44 H HA 0.544 5.100 4.556 0.000 0.000 0.297 44 H C -0.505 174.896 175.328 0.122 0.000 1.073 44 H CA -0.464 55.615 56.048 0.051 0.000 1.305 44 H CB 0.778 30.583 29.762 0.072 0.000 1.404 44 H HN 0.229 nan 8.280 nan 0.000 0.459 45 V N 2.883 122.895 119.914 0.164 0.000 2.850 45 V HA 0.300 4.420 4.120 0.000 0.000 0.315 45 V C -0.235 175.977 176.094 0.197 0.000 1.064 45 V CA -0.930 61.493 62.300 0.205 0.000 0.979 45 V CB 1.870 33.772 31.823 0.132 0.000 1.039 45 V HN 0.823 nan 8.190 nan 0.000 0.452 46 H N 1.700 120.833 119.070 0.104 0.000 2.589 46 H HA 0.644 5.200 4.556 0.000 0.000 0.351 46 H C -1.618 173.742 175.328 0.053 0.000 1.074 46 H CA -0.688 55.401 56.048 0.069 0.000 1.203 46 H CB 1.558 31.363 29.762 0.072 0.000 1.558 46 H HN 0.799 nan 8.280 nan 0.000 0.522 47 D N 4.262 124.386 120.400 -0.460 0.000 2.389 47 D HA 0.099 4.739 4.640 0.000 0.000 0.256 47 D C 0.345 176.395 176.300 -0.416 0.000 1.239 47 D CA -0.681 53.126 54.000 -0.322 0.000 0.925 47 D CB 1.344 42.069 40.800 -0.126 0.000 1.145 47 D HN 0.532 nan 8.370 nan 0.000 0.542 48 E N 1.602 121.582 120.200 -0.366 0.000 2.204 48 E HA -0.169 4.181 4.350 0.000 0.000 0.195 48 E C 0.953 177.510 176.600 -0.072 0.000 0.990 48 E CA 0.644 56.964 56.400 -0.134 0.000 0.821 48 E CB 0.004 29.747 29.700 0.072 0.000 0.750 48 E HN 0.610 nan 8.360 nan 0.000 0.477 49 N N 0.874 119.539 118.700 -0.059 0.000 2.094 49 N HA -0.183 4.557 4.740 0.000 0.000 0.191 49 N C 0.245 175.727 175.510 -0.046 0.000 1.023 49 N CA 0.921 53.950 53.050 -0.035 0.000 0.857 49 N CB -0.011 38.462 38.487 -0.023 0.000 1.013 49 N HN 0.079 nan 8.380 nan 0.000 0.426 50 N N -0.270 118.385 118.700 -0.075 0.000 2.800 50 N HA -0.163 4.577 4.740 0.000 0.000 0.250 50 N C 0.140 175.623 175.510 -0.045 0.000 1.078 50 N CA 0.949 53.958 53.050 -0.069 0.000 0.804 50 N CB -1.030 37.423 38.487 -0.056 0.000 1.135 50 N HN 0.570 nan 8.380 nan 0.000 0.565 51 E N 0.122 120.300 120.200 -0.037 0.000 2.110 51 E HA -0.160 4.190 4.350 0.000 0.000 0.193 51 E C 1.826 178.411 176.600 -0.026 0.000 0.988 51 E CA 1.200 57.585 56.400 -0.025 0.000 0.804 51 E CB -0.866 28.823 29.700 -0.018 0.000 0.745 51 E HN 0.707 nan 8.360 nan 0.000 0.458 52 C N 0.762 120.043 119.300 -0.033 0.000 0.470 52 C HA -0.039 4.421 4.460 0.000 0.000 0.026 52 C C 1.354 176.329 174.990 -0.025 0.000 0.181 52 C CA 0.146 59.145 59.018 -0.032 0.000 0.505 52 C CB -1.757 25.957 27.740 -0.042 0.000 3.157 52 C HN 0.969 nan 8.230 nan 0.000 1.098 53 G N -0.389 108.395 108.800 -0.026 0.000 3.435 53 G HA2 0.341 4.301 3.960 0.000 0.000 0.683 53 G HA3 0.341 4.301 3.960 0.000 0.000 0.683 53 G C -0.795 174.092 174.900 -0.022 0.000 1.189 53 G CA -0.090 44.997 45.100 -0.022 0.000 1.069 53 G HN 2.305 nan 8.290 nan 0.000 0.508 54 I N 2.357 122.914 120.570 -0.022 0.000 2.668 54 I HA 0.437 4.607 4.170 0.000 0.000 0.285 54 I C 1.360 177.466 176.117 -0.018 0.000 1.168 54 I CA 2.093 63.380 61.300 -0.023 0.000 1.424 54 I CB 0.526 38.512 38.000 -0.023 0.000 1.377 54 I HN 2.223 nan 8.210 nan 0.000 0.560 55 G N 4.560 113.349 108.800 -0.019 0.000 2.307 55 G HA2 -0.234 3.726 3.960 0.000 0.000 0.210 55 G HA3 -0.234 3.726 3.960 0.000 0.000 0.210 55 G C 0.076 174.968 174.900 -0.013 0.000 1.005 55 G CA 0.089 45.180 45.100 -0.015 0.000 0.634 55 G HN 0.652 nan 8.290 nan 0.000 0.496 56 D N -0.052 120.339 120.400 -0.014 0.000 2.312 56 D HA 0.508 5.148 4.640 0.000 0.000 0.244 56 D C 0.537 176.830 176.300 -0.012 0.000 1.328 56 D CA 0.281 54.274 54.000 -0.012 0.000 0.965 56 D CB 0.847 41.640 40.800 -0.012 0.000 1.140 56 D HN 0.358 nan 8.370 nan 0.000 0.523 57 V N 0.027 119.935 119.914 -0.009 0.000 2.709 57 V HA 0.505 4.625 4.120 0.000 0.000 0.308 57 V C -0.090 176.001 176.094 -0.005 0.000 1.062 57 V CA -0.719 61.576 62.300 -0.009 0.000 0.901 57 V CB 1.871 33.690 31.823 -0.006 0.000 1.003 57 V HN 0.445 nan 8.190 nan 0.000 0.425 58 V N 1.437 121.348 119.914 -0.005 0.000 3.158 58 V HA 0.913 5.033 4.120 0.000 0.000 0.315 58 V C -0.851 175.251 176.094 0.012 0.000 1.148 58 V CA -0.957 61.345 62.300 0.004 0.000 1.042 58 V CB 2.170 33.995 31.823 0.003 0.000 1.101 58 V HN 0.867 nan 8.190 nan 0.000 0.448 59 E N 2.385 122.602 120.200 0.028 0.000 2.267 59 E HA 0.545 4.895 4.350 0.000 0.000 0.248 59 E C -0.898 175.749 176.600 0.079 0.000 0.899 59 E CA -0.611 55.816 56.400 0.046 0.000 0.764 59 E CB 1.096 30.821 29.700 0.042 0.000 1.227 59 E HN 0.968 nan 8.360 nan 0.000 0.421 60 I N 2.092 122.727 120.570 0.109 0.000 2.493 60 I HA 0.693 4.863 4.170 0.000 0.000 0.298 60 I C -0.742 175.595 176.117 0.366 0.000 0.998 60 I CA -0.992 60.429 61.300 0.202 0.000 1.137 60 I CB 1.594 39.705 38.000 0.184 0.000 1.310 60 I HN 0.611 nan 8.210 nan 0.000 0.445 61 R N 3.663 124.389 120.500 0.376 0.000 2.803 61 R HA 0.541 4.881 4.340 0.000 0.000 0.276 61 R C -0.717 175.595 176.300 0.021 0.000 0.978 61 R CA -0.793 55.488 56.100 0.301 0.000 0.939 61 R CB 1.973 32.332 30.300 0.097 0.000 1.179 61 R HN 0.774 nan 8.270 nan 0.000 0.472 62 E N 1.794 121.532 120.200 -0.770 0.000 2.338 62 E HA 0.201 4.551 4.350 0.000 0.000 0.272 62 E C -0.435 175.788 176.600 -0.628 0.000 1.029 62 E CA -0.645 54.858 56.400 -1.495 0.000 0.872 62 E CB 0.746 29.364 29.700 -1.803 0.000 1.015 62 E HN 0.768 nan 8.360 nan 0.000 0.417 63 C N 2.909 121.910 119.300 -0.500 0.000 3.455 63 C HA 0.653 5.113 4.460 0.000 0.000 0.357 63 C C 0.126 174.989 174.990 -0.212 0.000 3.109 63 C CA -1.110 57.756 59.018 -0.254 0.000 1.483 63 C CB 0.131 27.787 27.740 -0.140 0.000 3.542 63 C HN 0.989 nan 8.230 nan 0.000 0.511 64 R N 2.074 122.494 120.500 -0.134 0.000 2.594 64 R HA 0.418 4.758 4.340 0.000 0.000 0.272 64 R C -2.327 173.918 176.300 -0.092 0.000 1.074 64 R CA -0.382 55.656 56.100 -0.104 0.000 1.105 64 R CB 0.300 30.554 30.300 -0.078 0.000 1.008 64 R HN 0.625 nan 8.270 nan 0.000 0.472 65 P HA -0.045 nan 4.420 nan 0.000 0.260 65 P C -0.010 177.261 177.300 -0.049 0.000 1.207 65 P CA 0.479 63.551 63.100 -0.046 0.000 0.780 65 P CB 0.386 32.065 31.700 -0.034 0.000 0.789 66 L N 2.010 123.204 121.223 -0.049 0.000 2.558 66 L HA 0.073 4.413 4.340 0.000 0.000 0.225 66 L C 0.864 177.707 176.870 -0.045 0.000 1.128 66 L CA 0.446 55.233 54.840 -0.088 0.000 0.868 66 L CB -0.265 41.694 42.059 -0.168 0.000 1.006 66 L HN 0.526 nan 8.230 nan 0.000 0.454 67 S N -1.850 113.845 115.700 -0.009 0.000 2.718 67 S HA 0.034 4.504 4.470 0.000 0.000 0.271 67 S C -0.782 173.827 174.600 0.014 0.000 0.999 67 S CA -1.140 57.065 58.200 0.007 0.000 0.899 67 S CB 0.991 64.206 63.200 0.025 0.000 1.148 67 S HN 0.106 nan 8.310 nan 0.000 0.463 68 K N 1.711 122.117 120.400 0.009 0.000 2.320 68 K HA 0.219 4.539 4.320 0.000 0.000 0.273 68 K C 1.053 177.646 176.600 -0.011 0.000 1.146 68 K CA 1.455 57.742 56.287 -0.001 0.000 1.144 68 K CB -1.278 31.221 32.500 -0.002 0.000 0.878 68 K HN 1.594 nan 8.250 nan 0.000 0.458 69 T N -0.438 114.100 114.554 -0.027 0.000 6.612 69 T HA -0.171 4.179 4.350 0.000 0.000 0.283 69 T C -0.178 174.531 174.700 0.014 0.000 2.163 69 T CA 0.206 62.246 62.100 -0.100 0.000 3.679 69 T CB -1.200 67.484 68.868 -0.305 0.000 0.943 69 T HN 0.630 nan 8.240 nan 0.000 0.647 70 K N 1.738 122.197 120.400 0.098 0.000 2.273 70 K HA 0.651 4.972 4.320 0.000 0.000 0.287 70 K C -0.102 176.581 176.600 0.138 0.000 1.089 70 K CA 0.168 56.562 56.287 0.178 0.000 0.909 70 K CB 1.015 33.611 32.500 0.160 0.000 1.123 70 K HN 0.297 nan 8.250 nan 0.000 0.473 71 S N 2.336 118.174 115.700 0.231 0.000 3.031 71 S HA 0.178 4.648 4.470 0.000 0.000 0.253 71 S C -1.262 173.329 174.600 -0.015 0.000 0.996 71 S CA -0.664 57.593 58.200 0.095 0.000 1.098 71 S CB 0.240 63.466 63.200 0.042 0.000 1.042 71 S HN 0.487 nan 8.310 nan 0.000 0.593 72 W N 0.369 121.701 121.300 0.053 0.000 3.032 72 W HA 0.647 5.307 4.660 0.000 0.000 0.335 72 W C -0.084 176.485 176.519 0.083 0.000 1.154 72 W CA -0.508 56.871 57.345 0.057 0.000 1.204 72 W CB 1.205 30.700 29.460 0.058 0.000 1.416 72 W HN -0.129 nan 8.180 nan 0.000 0.521 73 T N 2.323 117.045 114.554 0.279 0.000 2.887 73 T HA 0.551 4.902 4.350 0.000 0.000 0.288 73 T C -1.402 173.411 174.700 0.189 0.000 1.021 73 T CA -0.647 61.588 62.100 0.224 0.000 1.000 73 T CB 0.747 69.712 68.868 0.163 0.000 1.034 73 T HN 0.300 nan 8.240 nan 0.000 0.467 74 L N 5.955 127.261 121.223 0.138 0.000 2.360 74 L HA 0.399 4.739 4.340 0.000 0.000 0.276 74 L C 1.023 177.937 176.870 0.073 0.000 1.121 74 L CA 0.485 55.377 54.840 0.087 0.000 0.845 74 L CB 0.981 43.063 42.059 0.037 0.000 1.143 74 L HN 0.606 nan 8.230 nan 0.000 0.452 75 V N 2.784 122.740 119.914 0.069 0.000 3.572 75 V HA 0.487 4.607 4.120 0.000 0.000 0.260 75 V C 0.140 176.257 176.094 0.039 0.000 1.324 75 V CA 0.418 62.751 62.300 0.055 0.000 1.068 75 V CB -0.198 31.662 31.823 0.062 0.000 0.837 75 V HN 0.911 nan 8.190 nan 0.000 0.450 76 R N -0.845 119.676 120.500 0.036 0.000 2.858 76 R HA 0.630 4.970 4.340 0.000 0.000 0.252 76 R C -2.300 174.012 176.300 0.020 0.000 1.063 76 R CA -0.603 55.511 56.100 0.024 0.000 0.955 76 R CB 1.390 31.704 30.300 0.023 0.000 1.259 76 R HN -0.053 nan 8.270 nan 0.000 0.477 77 V N 2.905 122.826 119.914 0.012 0.000 2.547 77 V HA 0.471 4.591 4.120 0.000 0.000 0.299 77 V C 0.617 176.715 176.094 0.006 0.000 1.040 77 V CA -0.493 61.811 62.300 0.007 0.000 0.913 77 V CB 1.592 33.416 31.823 0.002 0.000 0.992 77 V HN 0.676 nan 8.190 nan 0.000 0.449 78 V N 2.654 122.571 119.914 0.004 0.000 6.536 78 V HA 0.294 4.414 4.120 0.000 0.000 0.272 78 V C 0.056 176.150 176.094 0.000 0.000 1.632 78 V CA -0.858 61.444 62.300 0.003 0.000 0.586 78 V CB 0.112 31.938 31.823 0.004 0.000 1.502 78 V HN 0.886 nan 8.190 nan 0.000 0.368 79 E N 1.511 121.711 120.200 -0.001 0.000 2.481 79 E HA -0.053 4.297 4.350 0.000 0.000 0.240 79 E C 0.922 177.520 176.600 -0.003 0.000 1.193 79 E CA 0.127 56.526 56.400 -0.002 0.000 0.955 79 E CB -0.219 29.480 29.700 -0.002 0.000 1.006 79 E HN 0.559 nan 8.360 nan 0.000 0.483 80 K N 3.361 123.759 120.400 -0.004 0.000 2.001 80 K HA 0.089 4.409 4.320 0.000 0.000 0.208 80 K C 0.883 177.480 176.600 -0.006 0.000 1.048 80 K CA 0.489 56.773 56.287 -0.005 0.000 0.932 80 K CB -0.344 32.153 32.500 -0.005 0.000 0.715 80 K HN 0.453 nan 8.250 nan 0.000 0.437 81 A N 0.190 123.007 122.820 -0.005 0.000 6.560 81 A HA 0.005 4.325 4.320 0.000 0.000 0.337 81 A C -0.019 177.562 177.584 -0.006 0.000 1.915 81 A CA 0.359 52.393 52.037 -0.005 0.000 0.634 81 A CB -1.198 17.799 19.000 -0.005 0.000 1.742 81 A HN 0.774 nan 8.150 nan 0.000 0.412 82 V N 0.000 119.911 119.914 -0.005 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556