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 3e1a_1_J 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 0.000 176.629 176.600 0.049 0.000 0.988 3 K CA 0.000 56.308 56.287 0.035 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 I N -0.924 119.682 120.570 0.060 0.000 2.836 4 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 4 I C 0.959 177.145 176.117 0.115 0.000 1.174 4 I CA -0.152 61.205 61.300 0.094 0.000 1.405 4 I CB 0.581 38.636 38.000 0.092 0.000 1.385 4 I HN -0.071 nan 8.210 nan 0.000 0.594 5 R N 1.212 121.825 120.500 0.188 0.000 2.312 5 R HA 0.080 4.420 4.340 -0.000 0.000 0.205 5 R C -0.031 176.352 176.300 0.139 0.000 0.904 5 R CA 0.710 56.933 56.100 0.205 0.000 1.052 5 R CB -0.053 30.437 30.300 0.316 0.000 1.014 5 R HN 0.984 nan 8.270 nan 0.000 0.503 6 T N 0.480 115.098 114.554 0.108 0.000 2.473 6 T HA -0.184 4.166 4.350 -0.000 0.000 0.503 6 T C 0.200 174.837 174.700 -0.105 0.000 0.806 6 T CA 0.081 62.176 62.100 -0.008 0.000 2.696 6 T CB -0.885 67.982 68.868 -0.002 0.000 1.618 6 T HN -0.065 nan 8.240 nan 0.000 0.428 7 L N 1.897 122.987 121.223 -0.221 0.000 2.468 7 L HA 0.371 4.711 4.340 -0.000 0.000 0.254 7 L C 1.196 177.930 176.870 -0.226 0.000 1.171 7 L CA -0.038 54.639 54.840 -0.272 0.000 0.809 7 L CB 0.463 42.274 42.059 -0.414 0.000 1.155 7 L HN 0.727 nan 8.230 nan 0.000 0.473 8 Q N 0.523 120.199 119.800 -0.207 0.000 2.626 8 Q HA 0.373 4.713 4.340 -0.000 0.000 0.239 8 Q C 0.180 176.093 176.000 -0.146 0.000 1.101 8 Q CA -0.283 55.425 55.803 -0.159 0.000 0.918 8 Q CB 1.012 29.665 28.738 -0.143 0.000 1.151 8 Q HN 0.770 nan 8.270 nan 0.000 0.531 9 G N 2.088 110.799 108.800 -0.149 0.000 2.327 9 G HA2 0.188 4.148 3.960 -0.000 0.000 0.302 9 G HA3 0.188 4.148 3.960 -0.000 0.000 0.302 9 G C -0.023 174.818 174.900 -0.098 0.000 1.113 9 G CA -0.595 44.421 45.100 -0.139 0.000 0.921 9 G HN 0.334 nan 8.290 nan 0.000 0.425 10 R N 2.049 122.500 120.500 -0.081 0.000 2.458 10 R HA -0.026 4.314 4.340 -0.000 0.000 0.303 10 R C 0.222 176.489 176.300 -0.056 0.000 1.013 10 R CA -0.127 55.936 56.100 -0.062 0.000 1.026 10 R CB 0.867 31.136 30.300 -0.052 0.000 0.948 10 R HN 0.322 nan 8.270 nan 0.000 0.417 11 V N 5.640 125.523 119.914 -0.050 0.000 2.416 11 V HA -0.075 4.045 4.120 -0.000 0.000 0.260 11 V C 1.614 177.687 176.094 -0.036 0.000 1.018 11 V CA 0.385 62.658 62.300 -0.044 0.000 1.120 11 V CB -0.242 31.558 31.823 -0.039 0.000 1.081 11 V HN 0.638 nan 8.190 nan 0.000 0.474 12 V N 1.130 121.024 119.914 -0.034 0.000 3.578 12 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 12 V C 0.595 176.678 176.094 -0.019 0.000 1.376 12 V CA 0.199 62.486 62.300 -0.022 0.000 1.083 12 V CB 0.123 31.937 31.823 -0.015 0.000 0.911 12 V HN 0.630 nan 8.190 nan 0.000 0.433 13 S N 0.472 116.152 115.700 -0.032 0.000 2.537 13 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 13 S C -1.792 172.776 174.600 -0.052 0.000 1.142 13 S CA -0.488 57.692 58.200 -0.034 0.000 0.870 13 S CB 2.456 65.639 63.200 -0.029 0.000 1.112 13 S HN 0.518 nan 8.310 nan 0.000 0.466 14 D N 0.750 121.127 120.400 -0.039 0.000 2.620 14 D HA 0.512 5.152 4.640 -0.000 0.000 0.252 14 D C 0.012 176.295 176.300 -0.029 0.000 1.207 14 D CA -0.487 53.490 54.000 -0.038 0.000 0.884 14 D CB 1.412 42.196 40.800 -0.027 0.000 1.262 14 D HN 0.477 nan 8.370 nan 0.000 0.552 15 K N 2.864 123.245 120.400 -0.032 0.000 2.625 15 K HA 0.249 4.569 4.320 -0.000 0.000 0.202 15 K C 0.008 176.597 176.600 -0.019 0.000 1.412 15 K CA -0.210 56.065 56.287 -0.020 0.000 0.989 15 K CB 0.258 32.749 32.500 -0.015 0.000 1.682 15 K HN 0.306 nan 8.250 nan 0.000 0.496 16 M N 2.881 122.464 119.600 -0.028 0.000 2.228 16 M HA 0.049 4.529 4.480 -0.000 0.000 0.351 16 M C 0.740 177.028 176.300 -0.020 0.000 1.233 16 M CA 0.431 55.715 55.300 -0.027 0.000 1.129 16 M CB 1.125 33.701 32.600 -0.040 0.000 1.604 16 M HN 0.170 nan 8.290 nan 0.000 0.457 17 E N 2.458 122.648 120.200 -0.015 0.000 2.219 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 17 E C -0.030 176.575 176.600 0.007 0.000 0.998 17 E CA 1.366 57.763 56.400 -0.005 0.000 0.818 17 E CB 0.099 29.795 29.700 -0.006 0.000 0.741 17 E HN 0.536 nan 8.360 nan 0.000 0.477 18 K N 0.082 120.481 120.400 -0.001 0.000 3.320 18 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 18 K C -0.938 175.684 176.600 0.038 0.000 1.085 18 K CA -0.051 56.263 56.287 0.044 0.000 0.901 18 K CB 1.425 33.967 32.500 0.068 0.000 0.765 18 K HN -0.164 nan 8.250 nan 0.000 0.480 19 S N 1.254 116.964 115.700 0.018 0.000 2.552 19 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 19 S C -1.170 173.412 174.600 -0.030 0.000 1.150 19 S CA -0.960 57.242 58.200 0.004 0.000 0.849 19 S CB 1.940 65.116 63.200 -0.041 0.000 1.113 19 S HN 0.431 nan 8.310 nan 0.000 0.458 20 I N -1.846 118.693 120.570 -0.051 0.000 2.913 20 I HA 0.801 4.971 4.170 -0.000 0.000 0.302 20 I C -1.508 174.518 176.117 -0.152 0.000 1.246 20 I CA -1.269 59.980 61.300 -0.086 0.000 1.010 20 I CB 1.978 39.951 38.000 -0.045 0.000 1.259 20 I HN 0.343 nan 8.210 nan 0.000 0.434 21 V N 4.622 124.431 119.914 -0.175 0.000 2.311 21 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 21 V C 0.818 176.870 176.094 -0.070 0.000 1.022 21 V CA -0.335 61.864 62.300 -0.169 0.000 0.830 21 V CB 1.135 32.850 31.823 -0.179 0.000 1.012 21 V HN 0.691 nan 8.190 nan 0.000 0.452 22 V N 2.214 122.093 119.914 -0.059 0.000 3.342 22 V HA 0.542 4.662 4.120 -0.000 0.000 0.322 22 V C 1.109 177.156 176.094 -0.078 0.000 1.370 22 V CA -0.064 62.189 62.300 -0.078 0.000 1.170 22 V CB -0.060 31.698 31.823 -0.109 0.000 1.101 22 V HN 0.770 nan 8.190 nan 0.000 0.442 23 A N 2.059 124.860 122.820 -0.032 0.000 2.573 23 A HA 0.452 4.772 4.320 -0.000 0.000 0.250 23 A C 0.099 177.663 177.584 -0.033 0.000 1.049 23 A CA 0.870 52.899 52.037 -0.014 0.000 0.767 23 A CB -0.616 18.409 19.000 0.041 0.000 0.965 23 A HN 1.136 nan 8.150 nan 0.000 0.514 24 I N -0.330 120.214 120.570 -0.044 0.000 3.595 24 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 24 I C 0.190 176.309 176.117 0.004 0.000 1.145 24 I CA -1.309 59.970 61.300 -0.035 0.000 1.071 24 I CB 0.377 38.335 38.000 -0.070 0.000 1.364 24 I HN 0.628 nan 8.210 nan 0.000 0.486 25 E N 1.549 121.767 120.200 0.030 0.000 2.398 25 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 25 E C -0.296 176.383 176.600 0.131 0.000 1.046 25 E CA -0.437 56.020 56.400 0.095 0.000 0.908 25 E CB 0.715 30.503 29.700 0.147 0.000 0.963 25 E HN 0.607 nan 8.360 nan 0.000 0.431 26 R N 3.087 123.666 120.500 0.132 0.000 2.853 26 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 26 R C 0.066 176.471 176.300 0.175 0.000 1.538 26 R CA -0.222 55.956 56.100 0.131 0.000 1.166 26 R CB -0.947 29.403 30.300 0.084 0.000 1.201 26 R HN 0.520 nan 8.270 nan 0.000 0.606 27 F N 2.358 122.323 119.950 0.025 0.000 2.549 27 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 27 F C 0.500 176.276 175.800 -0.039 0.000 1.124 27 F CA 0.588 58.587 58.000 -0.001 0.000 1.482 27 F CB 0.301 39.313 39.000 0.020 0.000 1.108 27 F HN 0.046 nan 8.300 nan 0.000 0.602 28 V N 1.988 121.910 119.914 0.013 0.000 2.387 28 V HA 0.050 4.170 4.120 -0.000 0.000 0.260 28 V C 0.366 176.356 176.094 -0.172 0.000 1.054 28 V CA -0.434 61.822 62.300 -0.074 0.000 0.967 28 V CB 0.420 32.245 31.823 0.002 0.000 1.036 28 V HN 0.034 nan 8.190 nan 0.000 0.481 29 K N 4.458 124.705 120.400 -0.254 0.000 2.362 29 K HA 0.607 4.927 4.320 -0.000 0.000 0.245 29 K C 0.084 176.568 176.600 -0.194 0.000 1.040 29 K CA -0.499 55.591 56.287 -0.328 0.000 0.961 29 K CB 0.519 32.825 32.500 -0.323 0.000 1.252 29 K HN 0.959 nan 8.250 nan 0.000 0.503 30 H N -2.254 116.779 119.070 -0.061 0.000 3.042 30 H HA 0.339 4.895 4.556 0.000 0.000 0.346 30 H C -2.675 172.634 175.328 -0.031 0.000 1.294 30 H CA -2.225 53.801 56.048 -0.036 0.000 1.141 30 H CB 0.782 30.534 29.762 -0.016 0.000 1.872 30 H HN 0.349 nan 8.280 nan 0.000 0.541 31 P HA 0.304 nan 4.420 nan 0.000 0.273 31 P C -0.673 176.671 177.300 0.073 0.000 1.319 31 P CA 0.279 63.423 63.100 0.074 0.000 0.885 31 P CB 0.479 32.197 31.700 0.030 0.000 1.015 32 I N 1.469 122.103 120.570 0.108 0.000 3.493 32 I HA 0.216 4.386 4.170 -0.000 0.000 0.315 32 I C 0.933 177.140 176.117 0.150 0.000 1.202 32 I CA -1.091 60.285 61.300 0.127 0.000 0.943 32 I CB 1.474 39.572 38.000 0.164 0.000 1.349 32 I HN 0.027 nan 8.210 nan 0.000 0.480 33 Y N 2.044 122.362 120.300 0.031 0.000 2.049 33 Y HA 0.039 4.589 4.550 0.000 0.000 0.277 33 Y C 1.413 177.324 175.900 0.018 0.000 1.143 33 Y CA 2.420 60.533 58.100 0.021 0.000 1.115 33 Y CB -0.099 38.376 38.460 0.024 0.000 0.975 33 Y HN 0.576 nan 8.280 nan 0.000 0.487 34 G N -0.830 107.990 108.800 0.033 0.000 4.254 34 G HA2 0.028 3.988 3.960 -0.000 0.000 0.221 34 G HA3 0.028 3.988 3.960 -0.000 0.000 0.221 34 G C -0.587 174.337 174.900 0.040 0.000 0.838 34 G CA -0.607 44.452 45.100 -0.068 0.000 1.093 34 G HN 0.063 nan 8.290 nan 0.000 0.761 35 K N 0.156 120.634 120.400 0.131 0.000 2.166 35 K HA 0.598 4.918 4.320 -0.000 0.000 0.245 35 K C -0.418 176.281 176.600 0.165 0.000 0.967 35 K CA -1.125 55.260 56.287 0.162 0.000 0.863 35 K CB 1.599 34.209 32.500 0.185 0.000 1.107 35 K HN 0.041 nan 8.250 nan 0.000 0.436 36 F N 1.007 120.986 119.950 0.049 0.000 2.545 36 F HA -0.056 4.471 4.527 -0.000 0.000 0.348 36 F C 1.576 177.398 175.800 0.036 0.000 1.163 36 F CA -0.174 57.851 58.000 0.041 0.000 1.331 36 F CB 0.456 39.488 39.000 0.054 0.000 1.138 36 F HN 0.431 nan 8.300 nan 0.000 0.602 37 I N 4.903 125.617 120.570 0.240 0.000 3.496 37 I HA -0.054 4.116 4.170 -0.000 0.000 0.301 37 I C 0.248 176.495 176.117 0.217 0.000 1.217 37 I CA 0.286 61.651 61.300 0.107 0.000 1.258 37 I CB -1.290 36.656 38.000 -0.090 0.000 1.047 37 I HN 0.182 nan 8.210 nan 0.000 0.502 38 K N 3.065 123.611 120.400 0.243 0.000 2.081 38 K HA 0.111 4.431 4.320 -0.000 0.000 0.230 38 K C -0.003 176.662 176.600 0.108 0.000 1.199 38 K CA 0.138 56.524 56.287 0.166 0.000 1.130 38 K CB -0.520 32.054 32.500 0.122 0.000 1.386 38 K HN 0.401 nan 8.250 nan 0.000 0.280 39 R N 0.476 121.036 120.500 0.102 0.000 2.604 39 R HA 0.170 4.510 4.340 -0.000 0.000 0.281 39 R C -0.451 175.893 176.300 0.074 0.000 1.020 39 R CA -0.396 55.752 56.100 0.080 0.000 0.899 39 R CB 1.256 31.608 30.300 0.086 0.000 1.205 39 R HN 0.362 nan 8.270 nan 0.000 0.450 40 T N -0.153 114.437 114.554 0.060 0.000 2.828 40 T HA 0.246 4.596 4.350 -0.000 0.000 0.290 40 T C 0.128 174.864 174.700 0.061 0.000 1.019 40 T CA -0.314 61.819 62.100 0.054 0.000 1.031 40 T CB 1.566 70.461 68.868 0.044 0.000 1.001 40 T HN 0.445 nan 8.240 nan 0.000 0.531 41 T N -0.005 114.585 114.554 0.060 0.000 2.893 41 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 41 T C -0.448 174.296 174.700 0.074 0.000 1.027 41 T CA -0.907 61.236 62.100 0.071 0.000 0.988 41 T CB 1.249 70.171 68.868 0.090 0.000 1.043 41 T HN 0.790 nan 8.240 nan 0.000 0.461 42 K N 5.335 125.786 120.400 0.085 0.000 2.121 42 K HA 0.240 4.560 4.320 -0.000 0.000 0.235 42 K C 0.211 176.926 176.600 0.193 0.000 1.200 42 K CA -0.225 56.127 56.287 0.110 0.000 1.115 42 K CB -0.651 31.855 32.500 0.011 0.000 1.474 42 K HN 0.590 nan 8.250 nan 0.000 0.295 43 L N 5.396 126.709 121.223 0.150 0.000 2.546 43 L HA -0.007 4.333 4.340 -0.000 0.000 0.272 43 L C 0.450 177.458 176.870 0.229 0.000 1.327 43 L CA 0.181 55.077 54.840 0.094 0.000 1.199 43 L CB -0.899 41.052 42.059 -0.180 0.000 1.401 43 L HN 0.443 nan 8.230 nan 0.000 0.440 44 H N 1.401 120.583 119.070 0.187 0.000 2.646 44 H HA 0.380 4.936 4.556 -0.000 0.000 0.325 44 H C -0.498 174.979 175.328 0.248 0.000 1.075 44 H CA -0.446 55.705 56.048 0.171 0.000 1.421 44 H CB 1.679 31.521 29.762 0.134 0.000 1.461 44 H HN 0.167 nan 8.280 nan 0.000 0.525 45 V N 3.723 123.741 119.914 0.173 0.000 2.668 45 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 45 V C -0.093 176.111 176.094 0.184 0.000 1.071 45 V CA -0.907 61.516 62.300 0.206 0.000 0.894 45 V CB 1.622 33.522 31.823 0.128 0.000 1.008 45 V HN 0.749 nan 8.190 nan 0.000 0.425 46 H N 3.066 122.190 119.070 0.089 0.000 3.198 46 H HA 0.246 4.802 4.556 0.000 0.000 0.255 46 H C 0.175 175.528 175.328 0.042 0.000 1.729 46 H CA -0.541 55.540 56.048 0.054 0.000 1.495 46 H CB -0.408 29.386 29.762 0.053 0.000 1.807 46 H HN 0.840 nan 8.280 nan 0.000 0.554 47 D N 1.537 122.049 120.400 0.188 0.000 2.478 47 D HA -0.042 4.598 4.640 -0.000 0.000 0.234 47 D C 1.137 177.529 176.300 0.154 0.000 1.154 47 D CA 0.723 54.789 54.000 0.111 0.000 0.874 47 D CB 0.752 41.589 40.800 0.062 0.000 1.198 47 D HN 0.770 nan 8.370 nan 0.000 0.455 48 E N 1.190 121.431 120.200 0.069 0.000 2.652 48 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 48 E C 0.831 177.449 176.600 0.031 0.000 0.936 48 E CA -0.237 56.202 56.400 0.064 0.000 1.638 48 E CB 0.000 29.721 29.700 0.034 0.000 1.884 48 E HN 0.370 nan 8.360 nan 0.000 1.005 49 N N 1.753 120.461 118.700 0.014 0.000 2.331 49 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 49 N C 0.608 176.123 175.510 0.009 0.000 1.019 49 N CA 1.091 54.146 53.050 0.008 0.000 0.881 49 N CB -0.243 38.245 38.487 0.001 0.000 0.972 49 N HN 0.306 nan 8.380 nan 0.000 0.435 50 N N 0.530 119.236 118.700 0.011 0.000 2.809 50 N HA -0.306 4.434 4.740 -0.000 0.000 0.244 50 N C 0.775 176.285 175.510 -0.000 0.000 1.018 50 N CA 0.895 53.949 53.050 0.007 0.000 0.917 50 N CB -0.557 37.935 38.487 0.008 0.000 1.130 50 N HN 0.631 nan 8.380 nan 0.000 0.591 51 E N 0.075 120.274 120.200 -0.002 0.000 2.147 51 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 51 E C 2.117 178.712 176.600 -0.009 0.000 1.005 51 E CA 1.856 58.253 56.400 -0.005 0.000 0.810 51 E CB -0.719 28.978 29.700 -0.005 0.000 0.736 51 E HN 0.677 nan 8.360 nan 0.000 0.460 52 C N -0.467 118.827 119.300 -0.011 0.000 2.618 52 C HA 0.531 4.991 4.460 -0.000 0.000 0.264 52 C C 2.032 177.012 174.990 -0.017 0.000 1.334 52 C CA 0.010 59.019 59.018 -0.015 0.000 1.731 52 C CB -0.870 26.858 27.740 -0.020 0.000 1.852 52 C HN 0.709 nan 8.230 nan 0.000 0.566 53 G N 1.799 110.591 108.800 -0.013 0.000 4.011 53 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.348 53 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.348 53 G C 0.733 175.623 174.900 -0.017 0.000 1.310 53 G CA 1.384 46.476 45.100 -0.013 0.000 1.056 53 G HN 1.114 nan 8.290 nan 0.000 0.728 54 I N -0.562 119.997 120.570 -0.019 0.000 4.983 54 I HA 0.492 4.662 4.170 -0.000 0.000 0.346 54 I C 1.806 177.909 176.117 -0.023 0.000 1.261 54 I CA 1.405 62.693 61.300 -0.020 0.000 1.406 54 I CB 0.571 38.561 38.000 -0.017 0.000 1.529 54 I HN 0.637 nan 8.210 nan 0.000 0.524 55 G N -0.175 108.611 108.800 -0.023 0.000 2.797 55 G HA2 0.150 4.110 3.960 -0.000 0.000 0.209 55 G HA3 0.150 4.110 3.960 -0.000 0.000 0.209 55 G C 0.088 174.973 174.900 -0.026 0.000 1.080 55 G CA -0.122 44.964 45.100 -0.023 0.000 0.897 55 G HN 0.141 nan 8.290 nan 0.000 0.641 56 D N 0.527 120.911 120.400 -0.027 0.000 2.371 56 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 56 D C -0.100 176.176 176.300 -0.039 0.000 1.218 56 D CA 0.247 54.228 54.000 -0.031 0.000 0.945 56 D CB 2.225 43.008 40.800 -0.029 0.000 1.137 56 D HN -0.108 nan 8.370 nan 0.000 0.464 57 V N 1.339 121.227 119.914 -0.044 0.000 2.370 57 V HA 0.244 4.364 4.120 -0.000 0.000 0.283 57 V C 0.168 176.227 176.094 -0.058 0.000 1.023 57 V CA -0.708 61.559 62.300 -0.056 0.000 0.857 57 V CB 1.427 33.214 31.823 -0.061 0.000 0.985 57 V HN 0.348 nan 8.190 nan 0.000 0.443 58 V N 1.734 121.607 119.914 -0.067 0.000 2.513 58 V HA 0.627 4.747 4.120 -0.000 0.000 0.299 58 V C -0.061 175.981 176.094 -0.087 0.000 1.035 58 V CA -0.752 61.508 62.300 -0.066 0.000 0.889 58 V CB 1.587 33.378 31.823 -0.053 0.000 0.988 58 V HN 0.884 nan 8.190 nan 0.000 0.440 59 E N 3.349 123.505 120.200 -0.073 0.000 2.404 59 E HA 0.595 4.945 4.350 -0.000 0.000 0.261 59 E C -0.453 176.114 176.600 -0.056 0.000 1.074 59 E CA -0.129 56.227 56.400 -0.073 0.000 0.917 59 E CB 1.051 30.724 29.700 -0.046 0.000 0.965 59 E HN 0.864 nan 8.360 nan 0.000 0.433 60 I N -0.821 119.720 120.570 -0.048 0.000 3.149 60 I HA 0.594 4.764 4.170 -0.000 0.000 0.310 60 I C -1.323 174.876 176.117 0.137 0.000 1.343 60 I CA -1.215 60.095 61.300 0.017 0.000 0.955 60 I CB 2.081 40.037 38.000 -0.073 0.000 1.309 60 I HN 0.573 nan 8.210 nan 0.000 0.478 61 R N 0.947 121.620 120.500 0.289 0.000 2.710 61 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 61 R C -1.745 174.760 176.300 0.342 0.000 1.021 61 R CA -0.875 55.427 56.100 0.337 0.000 0.889 61 R CB 1.733 32.128 30.300 0.157 0.000 1.243 61 R HN 0.599 nan 8.270 nan 0.000 0.464 62 E N 1.115 121.408 120.200 0.155 0.000 2.217 62 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 62 E C -0.702 175.838 176.600 -0.101 0.000 1.068 62 E CA 0.062 56.361 56.400 -0.167 0.000 0.882 62 E CB 0.857 30.417 29.700 -0.234 0.000 1.039 62 E HN 0.480 nan 8.360 nan 0.000 0.418 63 C N 2.175 121.400 119.300 -0.124 0.000 3.259 63 C HA 0.516 4.976 4.460 -0.000 0.000 0.328 63 C C 0.071 175.012 174.990 -0.081 0.000 1.425 63 C CA -0.990 57.989 59.018 -0.064 0.000 1.465 63 C CB 1.541 29.274 27.740 -0.011 0.000 1.890 63 C HN 0.800 nan 8.230 nan 0.000 0.450 64 R N 1.904 122.381 120.500 -0.038 0.000 2.590 64 R HA 0.213 4.553 4.340 -0.000 0.000 0.274 64 R C -2.188 174.108 176.300 -0.008 0.000 1.061 64 R CA -0.427 55.656 56.100 -0.029 0.000 1.081 64 R CB 0.499 30.796 30.300 -0.004 0.000 0.984 64 R HN 0.471 nan 8.270 nan 0.000 0.448 65 P HA 0.052 nan 4.420 nan 0.000 0.237 65 P C 0.207 177.519 177.300 0.020 0.000 1.788 65 P CA 0.136 63.238 63.100 0.004 0.000 1.061 65 P CB 0.086 31.775 31.700 -0.018 0.000 1.967 66 L N 0.289 121.540 121.223 0.046 0.000 2.450 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.225 66 L C 1.286 178.167 176.870 0.019 0.000 1.145 66 L CA 1.167 56.033 54.840 0.044 0.000 0.801 66 L CB -0.530 41.582 42.059 0.088 0.000 0.924 66 L HN 0.389 nan 8.230 nan 0.000 0.447 67 S N -2.666 113.043 115.700 0.015 0.000 2.615 67 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 67 S C -0.415 174.196 174.600 0.017 0.000 1.161 67 S CA -1.179 57.024 58.200 0.006 0.000 0.817 67 S CB 1.242 64.435 63.200 -0.011 0.000 1.131 67 S HN 0.060 nan 8.310 nan 0.000 0.467 68 K N 1.251 121.660 120.400 0.014 0.000 2.290 68 K HA -0.179 4.141 4.320 -0.000 0.000 0.237 68 K C 0.658 177.270 176.600 0.020 0.000 1.358 68 K CA 1.383 57.679 56.287 0.014 0.000 1.371 68 K CB -1.521 30.986 32.500 0.013 0.000 0.826 68 K HN 0.991 nan 8.250 nan 0.000 0.512 69 T N 1.371 115.931 114.554 0.009 0.000 7.879 69 T HA -0.253 4.097 4.350 -0.000 0.000 0.329 69 T C 0.167 174.885 174.700 0.031 0.000 1.790 69 T CA 1.951 64.053 62.100 0.004 0.000 2.688 69 T CB -0.689 68.173 68.868 -0.010 0.000 2.624 69 T HN 0.746 nan 8.240 nan 0.000 1.233 70 K N 1.246 121.688 120.400 0.070 0.000 2.121 70 K HA 0.338 4.658 4.320 -0.000 0.000 0.235 70 K C 1.389 178.051 176.600 0.104 0.000 1.200 70 K CA 0.310 56.679 56.287 0.137 0.000 1.115 70 K CB -0.118 32.469 32.500 0.144 0.000 1.474 70 K HN 0.254 nan 8.250 nan 0.000 0.295 71 S N 2.343 118.054 115.700 0.019 0.000 2.335 71 S HA -0.070 4.400 4.470 -0.000 0.000 0.216 71 S C 0.088 174.657 174.600 -0.050 0.000 1.032 71 S CA 0.834 58.953 58.200 -0.136 0.000 1.000 71 S CB -0.141 62.795 63.200 -0.440 0.000 0.928 71 S HN 0.520 nan 8.310 nan 0.000 0.434 72 W N 2.332 123.671 121.300 0.065 0.000 2.123 72 W HA 0.313 4.973 4.660 -0.000 0.000 0.351 72 W C 0.872 177.413 176.519 0.037 0.000 1.292 72 W CA -0.348 57.024 57.345 0.045 0.000 1.263 72 W CB -0.026 29.460 29.460 0.043 0.000 1.165 72 W HN 0.142 nan 8.180 nan 0.000 0.590 73 T N -1.062 113.638 114.554 0.245 0.000 2.930 73 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 73 T C -0.514 174.249 174.700 0.105 0.000 1.052 73 T CA -1.132 61.040 62.100 0.121 0.000 1.017 73 T CB 0.948 69.828 68.868 0.020 0.000 1.137 73 T HN 0.338 nan 8.240 nan 0.000 0.511 74 L N 1.472 122.723 121.223 0.048 0.000 2.436 74 L HA 0.409 4.749 4.340 -0.000 0.000 0.265 74 L C 0.661 177.541 176.870 0.017 0.000 1.168 74 L CA -0.437 54.417 54.840 0.023 0.000 0.815 74 L CB 1.120 43.183 42.059 0.007 0.000 1.109 74 L HN 0.649 nan 8.230 nan 0.000 0.462 75 V N 0.573 120.491 119.914 0.007 0.000 3.278 75 V HA 0.225 4.345 4.120 -0.000 0.000 0.215 75 V C -0.367 175.724 176.094 -0.005 0.000 1.287 75 V CA 0.163 62.467 62.300 0.006 0.000 1.302 75 V CB 0.854 32.685 31.823 0.014 0.000 1.228 75 V HN 0.962 nan 8.190 nan 0.000 0.523 76 R N -0.877 119.615 120.500 -0.013 0.000 2.733 76 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 76 R C -1.515 174.771 176.300 -0.025 0.000 1.029 76 R CA -0.585 55.505 56.100 -0.017 0.000 0.888 76 R CB 1.321 31.613 30.300 -0.013 0.000 1.251 76 R HN -0.144 nan 8.270 nan 0.000 0.464 77 V N 3.159 123.059 119.914 -0.023 0.000 2.370 77 V HA 0.038 4.158 4.120 -0.000 0.000 0.257 77 V C 1.290 177.366 176.094 -0.030 0.000 1.064 77 V CA -0.192 62.091 62.300 -0.028 0.000 0.975 77 V CB 0.656 32.465 31.823 -0.023 0.000 1.067 77 V HN 0.719 nan 8.190 nan 0.000 0.485 78 V N 3.696 123.587 119.914 -0.039 0.000 2.255 78 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 78 V C 1.063 177.134 176.094 -0.039 0.000 1.051 78 V CA 1.724 63.999 62.300 -0.042 0.000 1.018 78 V CB -0.236 31.553 31.823 -0.057 0.000 0.641 78 V HN 0.907 nan 8.190 nan 0.000 0.445 79 E N -0.291 119.885 120.200 -0.040 0.000 2.316 79 E HA 0.307 4.657 4.350 -0.000 0.000 0.254 79 E C -0.692 175.889 176.600 -0.032 0.000 0.902 79 E CA -0.526 55.852 56.400 -0.036 0.000 0.801 79 E CB 0.899 30.575 29.700 -0.041 0.000 1.270 79 E HN 0.344 nan 8.360 nan 0.000 0.414 80 K N 3.095 123.480 120.400 -0.026 0.000 2.430 80 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 80 K C 0.669 177.256 176.600 -0.022 0.000 1.063 80 K CA 0.923 57.197 56.287 -0.022 0.000 1.071 80 K CB 0.478 32.967 32.500 -0.019 0.000 0.899 80 K HN 0.760 nan 8.250 nan 0.000 0.473 81 A N 1.047 123.854 122.820 -0.022 0.000 3.661 81 A HA -0.191 4.129 4.320 -0.000 0.000 0.269 81 A C 0.256 177.828 177.584 -0.019 0.000 1.056 81 A CA 1.475 53.501 52.037 -0.019 0.000 1.159 81 A CB -1.598 17.393 19.000 -0.016 0.000 1.105 81 A HN 0.535 nan 8.150 nan 0.000 0.907 82 V N 0.000 119.901 119.914 -0.021 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 82 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556