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 2d7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 P HA -0.083 nan 4.420 nan 0.000 0.212 2 P C -0.123 177.133 177.300 -0.073 0.000 0.886 2 P CA 0.938 64.012 63.100 -0.043 0.000 1.017 2 P CB -0.134 31.545 31.700 -0.034 0.000 0.686 3 V N -0.437 119.411 119.914 -0.110 0.000 2.432 3 V HA 0.514 4.634 4.120 0.000 0.000 0.275 3 V C 0.124 176.045 176.094 -0.289 0.000 1.043 3 V CA -0.558 61.617 62.300 -0.209 0.000 0.925 3 V CB 0.755 32.410 31.823 -0.280 0.000 0.985 3 V HN 0.370 nan 8.190 nan 0.000 0.466 4 A N 4.592 127.261 122.820 -0.251 0.000 2.316 4 A HA 0.499 4.819 4.320 0.000 0.000 0.324 4 A C -0.089 177.376 177.584 -0.199 0.000 1.375 4 A CA -0.603 51.325 52.037 -0.183 0.000 0.882 4 A CB -0.079 18.872 19.000 -0.082 0.000 1.152 4 A HN 0.876 nan 8.150 nan 0.000 0.512 5 H N 2.076 121.149 119.070 0.005 0.000 3.082 5 H HA 0.208 4.765 4.556 0.000 0.000 0.275 5 H C -0.134 175.198 175.328 0.006 0.000 1.032 5 H CA 0.584 56.637 56.048 0.007 0.000 1.477 5 H CB 0.380 30.149 29.762 0.012 0.000 1.520 5 H HN 0.324 nan 8.280 nan 0.000 0.521 6 V N 2.394 122.362 119.914 0.090 0.000 2.667 6 V HA 0.525 4.645 4.120 0.000 0.000 0.308 6 V C 0.439 176.564 176.094 0.052 0.000 1.048 6 V CA -1.041 61.290 62.300 0.053 0.000 0.928 6 V CB 1.814 33.649 31.823 0.020 0.000 1.004 6 V HN 0.861 nan 8.190 nan 0.000 0.444 7 A N 5.109 127.952 122.820 0.038 0.000 2.292 7 A HA 0.874 5.194 4.320 0.000 0.000 0.319 7 A C -0.850 176.744 177.584 0.017 0.000 1.206 7 A CA -0.431 51.623 52.037 0.029 0.000 0.835 7 A CB 0.475 19.492 19.000 0.028 0.000 1.164 7 A HN 0.780 nan 8.150 nan 0.000 0.505 8 L N 3.559 124.788 121.223 0.011 0.000 2.362 8 L HA 0.498 4.838 4.340 0.000 0.000 0.271 8 L C -1.990 174.880 176.870 -0.001 0.000 1.002 8 L CA -2.038 52.803 54.840 0.002 0.000 0.818 8 L CB 2.325 44.382 42.059 -0.003 0.000 1.298 8 L HN 0.582 nan 8.230 nan 0.000 0.420 9 P HA 0.100 nan 4.420 nan 0.000 0.263 9 P C -0.819 176.475 177.300 -0.010 0.000 1.195 9 P CA -0.020 63.078 63.100 -0.004 0.000 0.762 9 P CB 0.909 32.607 31.700 -0.004 0.000 0.799 10 V N 1.450 121.357 119.914 -0.012 0.000 2.960 10 V HA 0.667 4.787 4.120 0.000 0.000 0.315 10 V C -2.237 173.842 176.094 -0.025 0.000 1.087 10 V CA -2.469 59.818 62.300 -0.022 0.000 0.982 10 V CB 0.983 32.789 31.823 -0.029 0.000 1.039 10 V HN 0.452 nan 8.190 nan 0.000 0.437 11 P HA 0.073 nan 4.420 nan 0.000 0.266 11 P C 0.835 178.112 177.300 -0.038 0.000 1.195 11 P CA -0.215 62.867 63.100 -0.031 0.000 0.768 11 P CB 0.978 32.662 31.700 -0.027 0.000 0.838 12 L N 3.953 125.145 121.223 -0.052 0.000 2.270 12 L HA -0.161 4.179 4.340 0.000 0.000 0.250 12 L C -1.466 175.367 176.870 -0.062 0.000 1.104 12 L CA 2.375 57.166 54.840 -0.082 0.000 0.833 12 L CB -2.607 39.400 42.059 -0.088 0.000 0.963 12 L HN 0.502 nan 8.230 nan 0.000 0.432 13 P HA 0.194 nan 4.420 nan 0.000 0.297 13 P C -1.365 175.943 177.300 0.013 0.000 1.342 13 P CA -0.535 62.560 63.100 -0.008 0.000 0.801 13 P CB 0.587 32.288 31.700 0.001 0.000 0.920 14 R N 1.674 122.187 120.500 0.021 0.000 2.343 14 R HA 0.403 4.743 4.340 0.000 0.000 0.326 14 R C -0.161 176.167 176.300 0.047 0.000 1.055 14 R CA -0.264 55.834 56.100 -0.005 0.000 0.961 14 R CB -0.136 30.158 30.300 -0.010 0.000 0.978 14 R HN 0.315 nan 8.270 nan 0.000 0.443 15 T N 2.547 117.107 114.554 0.010 0.000 2.938 15 T HA 0.568 4.918 4.350 0.000 0.000 0.285 15 T C -1.181 173.520 174.700 0.002 0.000 1.028 15 T CA -0.696 61.490 62.100 0.144 0.000 1.005 15 T CB 0.748 69.713 68.868 0.162 0.000 1.157 15 T HN 0.424 nan 8.240 nan 0.000 0.550 16 F N 2.016 122.065 119.950 0.166 0.000 2.444 16 F HA 0.407 4.934 4.527 0.000 0.000 0.342 16 F C 0.301 176.165 175.800 0.107 0.000 1.121 16 F CA -1.076 57.009 58.000 0.142 0.000 0.997 16 F CB 1.386 40.570 39.000 0.306 0.000 1.130 16 F HN 0.419 nan 8.300 nan 0.000 0.454 17 D N 3.402 123.797 120.400 -0.008 0.000 2.277 17 D HA 0.224 4.864 4.640 0.000 0.000 0.249 17 D C -0.838 175.287 176.300 -0.293 0.000 1.134 17 D CA 0.292 54.266 54.000 -0.043 0.000 0.863 17 D CB 1.001 41.765 40.800 -0.061 0.000 1.143 17 D HN 0.363 nan 8.370 nan 0.000 0.458 18 Y N 0.348 120.717 120.300 0.115 0.000 2.545 18 Y HA 0.347 4.897 4.550 0.000 0.000 0.348 18 Y C -0.153 175.790 175.900 0.071 0.000 1.002 18 Y CA -1.278 56.881 58.100 0.099 0.000 1.039 18 Y CB 1.734 40.260 38.460 0.110 0.000 1.271 18 Y HN 0.189 nan 8.280 nan 0.000 0.467 19 L N 2.630 123.975 121.223 0.202 0.000 2.334 19 L HA 0.561 4.901 4.340 0.000 0.000 0.277 19 L C -1.494 175.451 176.870 0.125 0.000 1.075 19 L CA -0.488 54.428 54.840 0.126 0.000 0.804 19 L CB 0.659 42.769 42.059 0.085 0.000 1.174 19 L HN 0.468 nan 8.230 nan 0.000 0.438 20 L N 6.864 128.142 121.223 0.091 0.000 2.262 20 L HA 0.536 4.876 4.340 0.000 0.000 0.288 20 L C -1.943 174.959 176.870 0.052 0.000 1.035 20 L CA -1.409 53.473 54.840 0.070 0.000 0.820 20 L CB 0.511 42.606 42.059 0.061 0.000 1.204 20 L HN 0.567 nan 8.230 nan 0.000 0.424 21 P HA 0.027 nan 4.420 nan 0.000 0.269 21 P C -0.278 177.038 177.300 0.028 0.000 1.215 21 P CA -0.478 62.644 63.100 0.036 0.000 0.780 21 P CB 0.465 32.185 31.700 0.033 0.000 0.898 22 E N 1.023 121.238 120.200 0.024 0.000 2.502 22 E HA 0.089 4.439 4.350 0.000 0.000 0.261 22 E C 1.060 177.670 176.600 0.016 0.000 0.974 22 E CA 1.002 57.413 56.400 0.019 0.000 0.936 22 E CB -0.485 29.224 29.700 0.016 0.000 0.926 22 E HN 0.742 nan 8.360 nan 0.000 0.459 23 G N 3.728 112.536 108.800 0.014 0.000 2.268 23 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 23 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 23 G C 0.287 175.193 174.900 0.010 0.000 1.010 23 G CA 0.327 45.433 45.100 0.011 0.000 0.618 23 G HN 0.583 nan 8.290 nan 0.000 0.516 24 M N 1.692 121.300 119.600 0.014 0.000 2.233 24 M HA 0.637 5.118 4.480 0.000 0.000 0.355 24 M C -0.138 176.170 176.300 0.015 0.000 1.191 24 M CA 0.192 55.500 55.300 0.014 0.000 1.101 24 M CB 1.522 34.133 32.600 0.019 0.000 1.592 24 M HN 0.194 nan 8.290 nan 0.000 0.461 25 T N 4.236 118.795 114.554 0.009 0.000 2.903 25 T HA 0.790 5.140 4.350 0.000 0.000 0.299 25 T C -1.520 173.181 174.700 0.002 0.000 1.093 25 T CA -0.550 61.555 62.100 0.008 0.000 1.002 25 T CB 1.335 70.204 68.868 0.003 0.000 1.127 25 T HN 0.730 nan 8.240 nan 0.000 0.488 26 V N 0.727 120.643 119.914 0.003 0.000 3.178 26 V HA 0.788 4.908 4.120 0.000 0.000 0.302 26 V C -1.440 174.647 176.094 -0.011 0.000 1.262 26 V CA -1.151 61.144 62.300 -0.008 0.000 1.030 26 V CB 2.020 33.844 31.823 0.001 0.000 1.074 26 V HN 0.899 nan 8.190 nan 0.000 0.438 27 K N 1.145 121.523 120.400 -0.037 0.000 2.395 27 K HA 0.867 5.187 4.320 0.000 0.000 0.247 27 K C -0.033 176.511 176.600 -0.092 0.000 0.973 27 K CA -0.347 55.911 56.287 -0.049 0.000 0.828 27 K CB 2.371 34.832 32.500 -0.065 0.000 1.272 27 K HN 1.308 nan 8.250 nan 0.000 0.439 28 A N 0.290 123.057 122.820 -0.088 0.000 2.583 28 A HA 0.330 4.650 4.320 0.000 0.000 0.231 28 A C 1.158 178.429 177.584 -0.521 0.000 1.065 28 A CA 1.380 53.324 52.037 -0.154 0.000 0.760 28 A CB -0.826 18.159 19.000 -0.024 0.000 1.001 28 A HN 0.993 nan 8.150 nan 0.000 0.509 29 G N -0.456 107.837 108.800 -0.846 0.000 2.179 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 29 G C 0.236 174.887 174.900 -0.415 0.000 0.977 29 G CA 0.305 44.721 45.100 -1.141 0.000 0.641 29 G HN 1.273 nan 8.290 nan 0.000 0.533 30 C N 0.668 119.825 119.300 -0.238 0.000 2.376 30 C HA 0.786 5.246 4.460 0.000 0.000 0.335 30 C C 0.890 175.839 174.990 -0.069 0.000 1.229 30 C CA -1.103 57.828 59.018 -0.144 0.000 1.867 30 C CB 1.039 28.712 27.740 -0.112 0.000 2.319 30 C HN 0.558 nan 8.230 nan 0.000 0.515 31 R N 1.190 121.646 120.500 -0.073 0.000 2.490 31 R HA 0.685 5.025 4.340 0.000 0.000 0.278 31 R C -0.334 175.957 176.300 -0.015 0.000 1.069 31 R CA -0.207 55.880 56.100 -0.022 0.000 1.080 31 R CB 0.690 30.968 30.300 -0.037 0.000 1.030 31 R HN 0.708 nan 8.270 nan 0.000 0.491 32 V N -1.415 118.499 119.914 0.000 0.000 3.114 32 V HA 0.590 4.710 4.120 0.000 0.000 0.308 32 V C -0.620 175.443 176.094 -0.052 0.000 1.168 32 V CA -1.262 61.018 62.300 -0.032 0.000 1.015 32 V CB 2.166 33.959 31.823 -0.049 0.000 1.050 32 V HN 0.674 nan 8.190 nan 0.000 0.433 33 R N 0.961 121.421 120.500 -0.067 0.000 2.346 33 R HA 0.846 5.186 4.340 0.000 0.000 0.311 33 R C -0.833 175.390 176.300 -0.127 0.000 0.983 33 R CA -0.313 55.741 56.100 -0.077 0.000 0.880 33 R CB 1.772 32.045 30.300 -0.045 0.000 1.100 33 R HN 1.101 nan 8.270 nan 0.000 0.453 34 V N 1.350 121.162 119.914 -0.171 0.000 3.114 34 V HA 0.667 4.788 4.120 0.000 0.000 0.308 34 V C -2.832 173.230 176.094 -0.052 0.000 1.168 34 V CA -2.875 59.274 62.300 -0.252 0.000 1.015 34 V CB 2.165 33.493 31.823 -0.825 0.000 1.050 34 V HN 0.628 nan 8.190 nan 0.000 0.433 35 P HA 0.503 nan 4.420 nan 0.000 0.275 35 P C -1.448 176.036 177.300 0.305 0.000 1.228 35 P CA 0.182 63.385 63.100 0.171 0.000 0.786 35 P CB 0.270 32.075 31.700 0.175 0.000 0.927 36 F N 1.920 121.899 119.950 0.049 0.000 2.607 36 F HA 0.567 5.094 4.527 0.000 0.000 0.322 36 F C 0.234 176.046 175.800 0.020 0.000 1.176 36 F CA 0.383 58.404 58.000 0.035 0.000 0.977 36 F CB 1.486 40.465 39.000 -0.035 0.000 1.242 36 F HN 0.676 nan 8.300 nan 0.000 0.465 37 G N 4.790 113.401 108.800 -0.315 0.000 2.746 37 G HA2 -0.223 3.738 3.960 0.000 0.000 0.685 37 G HA3 -0.223 3.738 3.960 0.000 0.000 0.685 37 G C 0.301 175.155 174.900 -0.075 0.000 1.350 37 G CA -0.234 44.768 45.100 -0.163 0.000 0.837 37 G HN 0.939 nan 8.290 nan 0.000 0.564 38 K N -0.251 120.119 120.400 -0.050 0.000 2.442 38 K HA -0.065 4.255 4.320 0.000 0.000 0.199 38 K C 1.522 178.121 176.600 -0.002 0.000 1.044 38 K CA 2.084 58.357 56.287 -0.024 0.000 0.941 38 K CB -0.027 32.462 32.500 -0.018 0.000 0.759 38 K HN 0.543 nan 8.250 nan 0.000 0.472 39 Q N -0.437 119.368 119.800 0.008 0.000 1.858 39 Q HA 0.095 4.435 4.340 0.000 0.000 0.190 39 Q C -1.079 174.940 176.000 0.033 0.000 0.817 39 Q CA -0.184 55.632 55.803 0.021 0.000 0.910 39 Q CB 0.843 29.589 28.738 0.014 0.000 1.248 39 Q HN 0.153 nan 8.270 nan 0.000 0.397 40 Q N -0.149 119.682 119.800 0.051 0.000 2.252 40 Q HA 0.435 4.775 4.340 0.000 0.000 0.256 40 Q C -0.553 175.495 176.000 0.081 0.000 1.020 40 Q CA -0.696 55.148 55.803 0.068 0.000 0.913 40 Q CB 1.647 30.443 28.738 0.096 0.000 1.286 40 Q HN 0.082 nan 8.270 nan 0.000 0.480 41 E N 0.911 121.144 120.200 0.055 0.000 2.263 41 E HA 0.619 4.969 4.350 0.000 0.000 0.264 41 E C -1.007 175.590 176.600 -0.004 0.000 0.923 41 E CA -0.580 55.837 56.400 0.028 0.000 0.802 41 E CB 2.782 32.484 29.700 0.004 0.000 1.228 41 E HN 0.398 nan 8.360 nan 0.000 0.417 42 R N 0.809 121.278 120.500 -0.051 0.000 2.690 42 R HA 0.379 4.719 4.340 0.000 0.000 0.269 42 R C -1.471 174.738 176.300 -0.150 0.000 1.037 42 R CA -0.572 55.444 56.100 -0.141 0.000 0.877 42 R CB 1.040 31.189 30.300 -0.253 0.000 1.255 42 R HN 0.353 nan 8.270 nan 0.000 0.467 43 I N 2.054 122.519 120.570 -0.174 0.000 2.359 43 I HA 0.570 4.740 4.170 0.000 0.000 0.294 43 I C 0.634 176.707 176.117 -0.073 0.000 0.987 43 I CA -0.134 61.118 61.300 -0.079 0.000 1.225 43 I CB 1.015 39.026 38.000 0.019 0.000 1.366 43 I HN 0.810 nan 8.210 nan 0.000 0.466 44 G N 6.096 114.949 108.800 0.088 0.000 2.798 44 G HA2 0.820 4.781 3.960 0.000 0.000 0.286 44 G HA3 0.820 4.781 3.960 0.000 0.000 0.286 44 G C -1.296 173.810 174.900 0.343 0.000 1.389 44 G CA -0.533 44.718 45.100 0.252 0.000 0.894 44 G HN 0.396 nan 8.290 nan 0.000 0.488 45 I N 0.343 121.120 120.570 0.345 0.000 2.498 45 I HA 0.279 4.449 4.170 0.000 0.000 0.290 45 I C -0.301 175.958 176.117 0.236 0.000 1.032 45 I CA -1.021 60.411 61.300 0.220 0.000 1.073 45 I CB 2.425 40.536 38.000 0.185 0.000 1.251 45 I HN 0.094 nan 8.210 nan 0.000 0.426 46 V N 6.946 126.957 119.914 0.162 0.000 2.479 46 V HA 0.023 4.143 4.120 0.000 0.000 0.281 46 V C 0.952 177.209 176.094 0.273 0.000 1.031 46 V CA 0.088 62.490 62.300 0.170 0.000 1.038 46 V CB 1.259 33.131 31.823 0.082 0.000 0.981 46 V HN 0.627 nan 8.190 nan 0.000 0.478 47 V N 3.670 123.773 119.914 0.316 0.000 2.685 47 V HA 0.117 4.237 4.120 0.000 0.000 0.244 47 V C 0.820 177.114 176.094 0.333 0.000 1.054 47 V CA 1.423 63.970 62.300 0.411 0.000 1.076 47 V CB 0.602 32.589 31.823 0.273 0.000 0.725 47 V HN 1.011 nan 8.190 nan 0.000 0.467 48 S N -1.651 114.181 115.700 0.220 0.000 2.595 48 S HA 0.638 5.108 4.470 0.000 0.000 0.270 48 S C -1.502 173.174 174.600 0.127 0.000 1.145 48 S CA -0.635 57.664 58.200 0.164 0.000 0.825 48 S CB 2.138 65.427 63.200 0.147 0.000 1.107 48 S HN -0.073 nan 8.310 nan 0.000 0.461 49 V N 2.235 122.208 119.914 0.099 0.000 2.577 49 V HA 0.861 4.981 4.120 0.000 0.000 0.303 49 V C 0.013 176.148 176.094 0.068 0.000 1.042 49 V CA 0.056 62.405 62.300 0.083 0.000 0.872 49 V CB 1.334 33.198 31.823 0.068 0.000 0.998 49 V HN 1.324 nan 8.190 nan 0.000 0.423 50 S N 1.773 117.511 115.700 0.063 0.000 2.811 50 S HA 0.547 5.018 4.470 0.000 0.000 0.311 50 S C -0.309 174.316 174.600 0.043 0.000 1.152 50 S CA -0.762 57.468 58.200 0.050 0.000 0.864 50 S CB 2.349 65.578 63.200 0.047 0.000 1.226 50 S HN 0.584 nan 8.310 nan 0.000 0.541 51 D N 0.758 121.179 120.400 0.034 0.000 2.388 51 D HA 0.510 5.150 4.640 0.000 0.000 0.221 51 D C 0.167 176.482 176.300 0.025 0.000 1.133 51 D CA 0.330 54.347 54.000 0.029 0.000 0.831 51 D CB 0.780 41.594 40.800 0.024 0.000 0.962 51 D HN 0.676 nan 8.370 nan 0.000 0.502 52 A N -0.039 122.797 122.820 0.026 0.000 2.556 52 A HA 0.664 4.985 4.320 0.000 0.000 0.294 52 A C -0.781 176.813 177.584 0.016 0.000 1.091 52 A CA -0.580 51.468 52.037 0.018 0.000 0.704 52 A CB 2.434 21.442 19.000 0.014 0.000 1.300 52 A HN -0.035 nan 8.150 nan 0.000 0.406 53 S N -1.007 114.696 115.700 0.006 0.000 2.596 53 S HA 0.397 4.867 4.470 0.000 0.000 0.270 53 S C 0.559 175.151 174.600 -0.014 0.000 1.155 53 S CA 0.255 58.453 58.200 -0.004 0.000 0.827 53 S CB 1.635 64.831 63.200 -0.007 0.000 1.130 53 S HN 0.859 nan 8.310 nan 0.000 0.467 54 E N 0.650 120.834 120.200 -0.027 0.000 2.051 54 E HA -0.077 4.273 4.350 0.000 0.000 0.192 54 E C -0.077 176.507 176.600 -0.028 0.000 0.991 54 E CA 1.184 57.566 56.400 -0.030 0.000 0.799 54 E CB -0.033 29.640 29.700 -0.044 0.000 0.748 54 E HN 0.491 nan 8.360 nan 0.000 0.449 55 L N 0.921 122.124 121.223 -0.033 0.000 2.416 55 L HA 0.322 4.662 4.340 0.000 0.000 0.262 55 L C -2.156 174.702 176.870 -0.019 0.000 1.093 55 L CA -2.074 52.748 54.840 -0.029 0.000 0.801 55 L CB 0.382 42.418 42.059 -0.039 0.000 1.191 55 L HN -0.054 nan 8.230 nan 0.000 0.459 56 P HA 0.092 nan 4.420 nan 0.000 0.271 56 P C 0.591 177.888 177.300 -0.004 0.000 1.218 56 P CA -0.475 62.621 63.100 -0.007 0.000 0.780 56 P CB 0.530 32.227 31.700 -0.006 0.000 0.901 57 L N 2.602 123.827 121.223 0.003 0.000 2.064 57 L HA -0.253 4.087 4.340 0.000 0.000 0.216 57 L C 2.047 178.923 176.870 0.010 0.000 1.077 57 L CA 1.942 56.788 54.840 0.009 0.000 0.766 57 L CB -1.411 40.656 42.059 0.015 0.000 0.890 57 L HN 0.555 nan 8.230 nan 0.000 0.435 58 N N -0.730 117.974 118.700 0.007 0.000 2.512 58 N HA -0.184 4.556 4.740 0.000 0.000 0.183 58 N C 1.288 176.801 175.510 0.004 0.000 1.073 58 N CA 0.948 54.002 53.050 0.008 0.000 0.911 58 N CB -0.187 38.304 38.487 0.006 0.000 0.964 58 N HN 0.540 nan 8.380 nan 0.000 0.447 59 E N 0.082 120.280 120.200 -0.004 0.000 2.472 59 E HA 0.228 4.578 4.350 0.000 0.000 0.196 59 E C 0.015 176.603 176.600 -0.019 0.000 1.033 59 E CA -0.243 56.150 56.400 -0.011 0.000 0.886 59 E CB 0.452 30.140 29.700 -0.018 0.000 0.944 59 E HN 0.340 nan 8.360 nan 0.000 0.492 60 L N 2.214 123.428 121.223 -0.014 0.000 2.349 60 L HA 0.175 4.515 4.340 0.000 0.000 0.275 60 L C 0.512 177.389 176.870 0.012 0.000 1.115 60 L CA -0.167 54.657 54.840 -0.026 0.000 0.820 60 L CB 0.618 42.670 42.059 -0.012 0.000 1.135 60 L HN -0.130 nan 8.230 nan 0.000 0.445 61 K N 2.074 122.480 120.400 0.010 0.000 2.295 61 K HA 0.450 4.770 4.320 0.000 0.000 0.270 61 K C -0.074 176.653 176.600 0.212 0.000 1.011 61 K CA -0.455 55.898 56.287 0.110 0.000 0.953 61 K CB 1.163 33.757 32.500 0.157 0.000 0.956 61 K HN 0.686 nan 8.250 nan 0.000 0.477 62 A N 1.983 124.911 122.820 0.181 0.000 2.302 62 A HA 0.281 4.602 4.320 0.000 0.000 0.285 62 A C -0.106 177.585 177.584 0.177 0.000 1.105 62 A CA -0.682 51.456 52.037 0.169 0.000 0.816 62 A CB 0.676 19.735 19.000 0.098 0.000 1.067 62 A HN 0.459 nan 8.150 nan 0.000 0.489 63 V N 2.516 122.507 119.914 0.129 0.000 2.637 63 V HA 0.033 4.153 4.120 0.000 0.000 0.296 63 V C 1.403 177.508 176.094 0.019 0.000 1.046 63 V CA 0.221 62.538 62.300 0.028 0.000 1.066 63 V CB 1.210 33.044 31.823 0.018 0.000 0.968 63 V HN 0.716 nan 8.190 nan 0.000 0.483 64 V N 3.337 123.245 119.914 -0.010 0.000 2.407 64 V HA 0.067 4.187 4.120 0.000 0.000 0.245 64 V C 0.757 176.848 176.094 -0.006 0.000 1.041 64 V CA 1.423 63.722 62.300 -0.000 0.000 1.040 64 V CB -0.215 31.604 31.823 -0.007 0.000 0.671 64 V HN 0.986 nan 8.190 nan 0.000 0.455 65 E N -1.312 118.876 120.200 -0.019 0.000 2.390 65 E HA 0.415 4.765 4.350 0.000 0.000 0.280 65 E C -1.976 174.610 176.600 -0.024 0.000 0.992 65 E CA -0.461 55.929 56.400 -0.017 0.000 0.790 65 E CB 2.733 32.424 29.700 -0.016 0.000 1.248 65 E HN -0.079 nan 8.360 nan 0.000 0.447 66 V N 5.502 125.404 119.914 -0.020 0.000 2.435 66 V HA 0.342 4.462 4.120 0.000 0.000 0.290 66 V C 0.271 176.347 176.094 -0.030 0.000 1.030 66 V CA -0.212 62.073 62.300 -0.025 0.000 0.881 66 V CB 1.207 33.017 31.823 -0.022 0.000 0.983 66 V HN 0.808 nan 8.190 nan 0.000 0.445 67 L N 4.536 125.737 121.223 -0.036 0.000 2.585 67 L HA 0.430 4.770 4.340 0.000 0.000 0.226 67 L C -0.055 176.783 176.870 -0.054 0.000 1.113 67 L CA 0.222 55.038 54.840 -0.040 0.000 0.876 67 L CB 0.227 42.264 42.059 -0.037 0.000 1.072 67 L HN 0.583 nan 8.230 nan 0.000 0.468 68 D N -1.279 119.083 120.400 -0.062 0.000 2.629 68 D HA 0.225 4.865 4.640 0.000 0.000 0.250 68 D C 0.455 176.715 176.300 -0.067 0.000 1.126 68 D CA -0.069 53.885 54.000 -0.077 0.000 0.852 68 D CB 2.313 43.047 40.800 -0.111 0.000 1.335 68 D HN -0.215 nan 8.370 nan 0.000 0.518 69 S N 1.498 117.162 115.700 -0.060 0.000 2.345 69 S HA -0.096 4.374 4.470 0.000 0.000 0.220 69 S C 0.804 175.368 174.600 -0.061 0.000 1.031 69 S CA 0.998 59.168 58.200 -0.051 0.000 0.996 69 S CB 0.228 63.402 63.200 -0.043 0.000 0.882 69 S HN 0.442 nan 8.310 nan 0.000 0.445 70 E N 0.029 120.186 120.200 -0.072 0.000 2.339 70 E HA 0.493 4.843 4.350 0.000 0.000 0.262 70 E C -2.935 173.596 176.600 -0.116 0.000 0.934 70 E CA -2.552 53.798 56.400 -0.083 0.000 0.802 70 E CB 0.728 30.389 29.700 -0.065 0.000 1.275 70 E HN -0.138 nan 8.360 nan 0.000 0.427 71 P HA -0.090 nan 4.420 nan 0.000 0.264 71 P C 0.315 177.511 177.300 -0.172 0.000 1.183 71 P CA 0.254 63.236 63.100 -0.195 0.000 0.763 71 P CB 0.621 32.191 31.700 -0.216 0.000 0.807 72 V N 3.845 123.597 119.914 -0.269 0.000 2.871 72 V HA 0.018 4.138 4.120 0.000 0.000 0.256 72 V C 0.351 176.233 176.094 -0.353 0.000 1.082 72 V CA 1.147 63.231 62.300 -0.361 0.000 1.105 72 V CB -0.590 30.898 31.823 -0.558 0.000 0.713 72 V HN 0.304 nan 8.190 nan 0.000 0.473 73 F N 0.077 120.022 119.950 -0.008 0.000 2.450 73 F HA 0.447 4.974 4.527 0.000 0.000 0.328 73 F C 0.958 176.801 175.800 0.072 0.000 1.068 73 F CA -0.765 57.281 58.000 0.076 0.000 1.007 73 F CB 1.071 40.210 39.000 0.232 0.000 1.251 73 F HN -0.267 nan 8.300 nan 0.000 0.492 74 T N -0.200 114.551 114.554 0.328 0.000 2.860 74 T HA -0.004 4.346 4.350 0.000 0.000 0.299 74 T C 0.900 175.764 174.700 0.274 0.000 1.045 74 T CA -0.045 62.191 62.100 0.227 0.000 1.071 74 T CB 0.686 69.659 68.868 0.177 0.000 0.985 74 T HN 0.629 nan 8.240 nan 0.000 0.537 75 H N 1.818 120.973 119.070 0.142 0.000 2.265 75 H HA -0.110 4.446 4.556 0.000 0.000 0.295 75 H C 2.259 177.705 175.328 0.197 0.000 1.084 75 H CA 2.638 58.782 56.048 0.161 0.000 1.261 75 H CB -0.321 29.496 29.762 0.093 0.000 1.360 75 H HN 0.510 nan 8.280 nan 0.000 0.487 76 S N -0.661 115.111 115.700 0.119 0.000 2.353 76 S HA -0.178 4.292 4.470 0.000 0.000 0.222 76 S C 2.488 177.097 174.600 0.015 0.000 1.035 76 S CA 1.292 59.508 58.200 0.027 0.000 1.025 76 S CB -0.634 62.603 63.200 0.062 0.000 0.902 76 S HN 0.261 nan 8.310 nan 0.000 0.440 77 V N 1.488 121.445 119.914 0.072 0.000 2.324 77 V HA -0.226 3.894 4.120 0.000 0.000 0.250 77 V C 1.954 178.046 176.094 -0.003 0.000 1.060 77 V CA 1.837 64.164 62.300 0.045 0.000 1.042 77 V CB -0.682 31.206 31.823 0.108 0.000 0.650 77 V HN 0.703 nan 8.190 nan 0.000 0.450 78 W N 1.002 122.237 121.300 -0.107 0.000 2.354 78 W HA -0.213 4.447 4.660 -0.000 0.000 0.315 78 W C 2.683 179.123 176.519 -0.132 0.000 1.206 78 W CA 2.080 59.340 57.345 -0.141 0.000 1.290 78 W CB -0.327 29.106 29.460 -0.045 0.000 1.152 78 W HN 0.144 nan 8.180 nan 0.000 0.489 79 R N 0.611 121.032 120.500 -0.131 0.000 2.120 79 R HA -0.181 4.159 4.340 0.000 0.000 0.234 79 R C 2.448 178.678 176.300 -0.117 0.000 1.123 79 R CA 1.465 57.458 56.100 -0.178 0.000 0.975 79 R CB -0.646 29.572 30.300 -0.137 0.000 0.866 79 R HN 0.291 nan 8.270 nan 0.000 0.446 80 L N 0.422 121.600 121.223 -0.074 0.000 2.109 80 L HA -0.140 4.200 4.340 0.000 0.000 0.207 80 L C 2.319 179.224 176.870 0.058 0.000 1.086 80 L CA 0.789 55.669 54.840 0.068 0.000 0.760 80 L CB -0.201 41.884 42.059 0.043 0.000 0.910 80 L HN 0.268 nan 8.230 nan 0.000 0.437 81 L N -0.552 120.559 121.223 -0.187 0.000 2.017 81 L HA -0.246 4.094 4.340 0.000 0.000 0.208 81 L C 2.457 179.140 176.870 -0.312 0.000 1.073 81 L CA 1.265 55.927 54.840 -0.297 0.000 0.745 81 L CB -0.411 41.316 42.059 -0.554 0.000 0.894 81 L HN 0.255 nan 8.230 nan 0.000 0.432 82 L N -1.820 119.137 121.223 -0.444 0.000 2.093 82 L HA -0.229 4.111 4.340 0.000 0.000 0.208 82 L C 2.423 179.203 176.870 -0.151 0.000 1.085 82 L CA 1.248 55.883 54.840 -0.343 0.000 0.755 82 L CB -0.687 41.138 42.059 -0.390 0.000 0.904 82 L HN 0.445 nan 8.230 nan 0.000 0.435 83 W N 1.397 122.585 121.300 -0.186 0.000 2.354 83 W HA -0.221 4.439 4.660 0.000 0.000 0.315 83 W C 2.573 179.078 176.519 -0.024 0.000 1.206 83 W CA 1.760 59.042 57.345 -0.105 0.000 1.290 83 W CB -0.343 29.048 29.460 -0.116 0.000 1.152 83 W HN 0.073 nan 8.180 nan 0.000 0.489 84 A N 0.858 123.406 122.820 -0.454 0.000 1.940 84 A HA -0.069 4.251 4.320 0.000 0.000 0.219 84 A C 2.124 179.571 177.584 -0.228 0.000 1.176 84 A CA 2.728 54.447 52.037 -0.531 0.000 0.631 84 A CB -1.537 17.452 19.000 -0.019 0.000 0.814 84 A HN 0.509 nan 8.150 nan 0.000 0.446 85 A N -0.212 122.508 122.820 -0.166 0.000 1.898 85 A HA -0.168 4.152 4.320 0.000 0.000 0.216 85 A C 1.931 179.408 177.584 -0.177 0.000 1.181 85 A CA 2.067 54.059 52.037 -0.075 0.000 0.620 85 A CB -0.500 18.450 19.000 -0.082 0.000 0.819 85 A HN 0.536 nan 8.150 nan 0.000 0.442 86 D N -1.759 118.476 120.400 -0.274 0.000 2.091 86 D HA -0.169 4.471 4.640 0.000 0.000 0.199 86 D C 1.807 177.841 176.300 -0.445 0.000 0.980 86 D CA 1.374 55.179 54.000 -0.326 0.000 0.831 86 D CB -0.464 40.199 40.800 -0.229 0.000 0.987 86 D HN 0.420 nan 8.370 nan 0.000 0.460 87 Y N -0.159 119.728 120.300 -0.687 0.000 2.165 87 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 87 Y C 1.412 176.968 175.900 -0.573 0.000 1.155 87 Y CA 1.769 59.427 58.100 -0.737 0.000 1.164 87 Y CB -0.370 37.349 38.460 -1.235 0.000 0.978 87 Y HN 0.071 nan 8.280 nan 0.000 0.513 88 Y N -0.912 119.227 120.300 -0.268 0.000 2.493 88 Y HA 0.154 4.704 4.550 0.000 0.000 0.275 88 Y C -0.089 175.595 175.900 -0.360 0.000 1.183 88 Y CA 0.108 58.059 58.100 -0.249 0.000 1.258 88 Y CB -0.450 37.941 38.460 -0.115 0.000 1.108 88 Y HN 0.159 nan 8.280 nan 0.000 0.521 89 H N -0.097 118.762 119.070 -0.351 0.000 2.750 89 H HA -0.194 4.362 4.556 0.000 0.000 0.327 89 H C -0.774 174.346 175.328 -0.347 0.000 1.199 89 H CA 0.316 56.182 56.048 -0.303 0.000 1.149 89 H CB -2.042 27.562 29.762 -0.262 0.000 1.543 89 H HN 0.405 nan 8.280 nan 0.000 0.427 90 H N -0.575 118.516 119.070 0.035 0.000 2.524 90 H HA 0.316 4.872 4.556 0.000 0.000 0.353 90 H C -2.153 173.182 175.328 0.012 0.000 1.136 90 H CA -2.356 53.714 56.048 0.035 0.000 1.193 90 H CB 1.544 31.326 29.762 0.032 0.000 1.558 90 H HN 0.111 nan 8.280 nan 0.000 0.515 91 P HA -0.051 nan 4.420 nan 0.000 0.264 91 P C 1.282 178.642 177.300 0.099 0.000 1.193 91 P CA -0.133 63.034 63.100 0.113 0.000 0.763 91 P CB 0.900 32.670 31.700 0.118 0.000 0.810 92 I N 3.586 124.199 120.570 0.071 0.000 2.264 92 I HA -0.154 4.016 4.170 0.000 0.000 0.248 92 I C 1.993 178.165 176.117 0.091 0.000 1.111 92 I CA 1.913 63.237 61.300 0.040 0.000 1.382 92 I CB -1.390 36.625 38.000 0.024 0.000 1.060 92 I HN 0.471 nan 8.210 nan 0.000 0.418 93 G N 0.094 108.985 108.800 0.150 0.000 2.408 93 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 93 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 93 G C 1.494 176.515 174.900 0.202 0.000 1.150 93 G CA 0.790 46.032 45.100 0.237 0.000 0.776 93 G HN 0.397 nan 8.290 nan 0.000 0.542 94 D N 0.488 120.945 120.400 0.096 0.000 2.092 94 D HA -0.123 4.517 4.640 0.000 0.000 0.193 94 D C 2.723 179.077 176.300 0.090 0.000 0.994 94 D CA 1.258 55.289 54.000 0.052 0.000 0.828 94 D CB -0.326 40.544 40.800 0.118 0.000 0.963 94 D HN 0.169 nan 8.370 nan 0.000 0.450 95 V N 1.366 121.328 119.914 0.081 0.000 2.237 95 V HA -0.250 3.871 4.120 0.000 0.000 0.245 95 V C 2.921 179.020 176.094 0.008 0.000 1.046 95 V CA 1.386 63.706 62.300 0.032 0.000 1.007 95 V CB -0.641 31.163 31.823 -0.032 0.000 0.638 95 V HN 0.276 nan 8.190 nan 0.000 0.445 96 L N -1.233 119.974 121.223 -0.026 0.000 2.013 96 L HA -0.234 4.106 4.340 0.000 0.000 0.212 96 L C 2.399 179.244 176.870 -0.042 0.000 1.073 96 L CA 1.933 56.723 54.840 -0.085 0.000 0.753 96 L CB -0.675 41.344 42.059 -0.067 0.000 0.890 96 L HN 0.286 nan 8.230 nan 0.000 0.432 97 F N -1.648 118.318 119.950 0.027 0.000 2.558 97 F HA -0.070 4.457 4.527 0.000 0.000 0.298 97 F C 2.495 178.279 175.800 -0.027 0.000 1.119 97 F CA 0.608 58.603 58.000 -0.009 0.000 1.451 97 F CB -0.265 38.661 39.000 -0.124 0.000 1.091 97 F HN 0.125 nan 8.300 nan 0.000 0.563 98 H N -1.066 118.107 119.070 0.171 0.000 2.465 98 H HA 0.244 4.800 4.556 0.000 0.000 0.289 98 H C 2.266 177.638 175.328 0.072 0.000 1.022 98 H CA 1.001 57.107 56.048 0.096 0.000 1.340 98 H CB -0.334 29.451 29.762 0.038 0.000 1.437 98 H HN 0.214 nan 8.280 nan 0.000 0.539 99 A N 1.109 124.035 122.820 0.177 0.000 1.970 99 A HA -0.065 4.255 4.320 0.000 0.000 0.216 99 A C 2.385 180.092 177.584 0.206 0.000 1.170 99 A CA 0.577 52.685 52.037 0.119 0.000 0.645 99 A CB -0.550 18.449 19.000 -0.002 0.000 0.816 99 A HN 0.235 nan 8.150 nan 0.000 0.447 100 L N 0.655 122.054 121.223 0.295 0.000 1.997 100 L HA -0.125 4.215 4.340 0.000 0.000 0.216 100 L C -0.695 176.273 176.870 0.162 0.000 1.074 100 L CA 2.701 57.732 54.840 0.319 0.000 0.763 100 L CB -1.381 40.763 42.059 0.141 0.000 0.890 100 L HN 0.168 nan 8.230 nan 0.000 0.434 101 P HA -0.125 nan 4.420 nan 0.000 0.216 101 P C 1.956 179.306 177.300 0.083 0.000 1.153 101 P CA 1.229 64.383 63.100 0.091 0.000 0.848 101 P CB 0.046 31.805 31.700 0.098 0.000 0.787 102 I N -1.322 119.305 120.570 0.095 0.000 2.142 102 I HA -0.210 3.960 4.170 0.000 0.000 0.240 102 I C 2.281 178.446 176.117 0.080 0.000 1.078 102 I CA 1.584 62.929 61.300 0.074 0.000 1.343 102 I CB -1.172 36.866 38.000 0.064 0.000 1.046 102 I HN -0.149 nan 8.210 nan 0.000 0.405 103 L N -0.817 120.477 121.223 0.118 0.000 2.056 103 L HA -0.195 4.145 4.340 0.000 0.000 0.207 103 L C 2.321 179.252 176.870 0.103 0.000 1.078 103 L CA 1.270 56.189 54.840 0.132 0.000 0.749 103 L CB -0.519 41.677 42.059 0.229 0.000 0.901 103 L HN 0.213 nan 8.230 nan 0.000 0.433 104 L N -1.177 120.097 121.223 0.086 0.000 2.313 104 L HA -0.024 4.316 4.340 0.000 0.000 0.214 104 L C 1.697 178.585 176.870 0.030 0.000 1.119 104 L CA 0.261 55.124 54.840 0.039 0.000 0.809 104 L CB -0.200 41.858 42.059 -0.001 0.000 0.933 104 L HN 0.217 nan 8.230 nan 0.000 0.449 105 R N 0.000 120.522 120.500 0.037 0.000 2.786 105 R HA 0.000 4.340 4.340 0.000 0.000 0.208 105 R CA 0.000 56.117 56.100 0.029 0.000 0.921 105 R CB 0.000 30.318 30.300 0.030 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535