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 1tk0_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 0.000 176.539 176.600 -0.101 0.000 0.988 3 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 3 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 4 I N 3.173 123.650 120.570 -0.154 0.000 2.474 4 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 4 I C 0.143 176.028 176.117 -0.388 0.000 1.048 4 I CA -0.354 60.795 61.300 -0.252 0.000 1.383 4 I CB 0.784 38.609 38.000 -0.291 0.000 1.412 4 I HN 0.025 nan 8.210 nan 0.000 0.531 5 I N 6.034 126.419 120.570 -0.309 0.000 2.325 5 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 5 I C -0.043 175.902 176.117 -0.287 0.000 1.019 5 I CA -0.477 60.666 61.300 -0.262 0.000 1.302 5 I CB 0.278 38.187 38.000 -0.153 0.000 1.401 5 I HN 0.443 nan 8.210 nan 0.000 0.485 6 H N 7.749 126.816 119.070 -0.005 0.000 2.820 6 H HA 0.347 4.903 4.556 -0.000 0.000 0.278 6 H C -0.036 175.306 175.328 0.023 0.000 1.142 6 H CA -0.304 55.760 56.048 0.027 0.000 1.346 6 H CB 0.475 30.261 29.762 0.040 0.000 1.438 6 H HN 0.402 nan 8.280 nan 0.000 0.473 7 L N 2.387 123.676 121.223 0.110 0.000 2.475 7 L HA 0.304 4.644 4.340 -0.000 0.000 0.253 7 L C 1.190 178.122 176.870 0.104 0.000 1.198 7 L CA -0.312 54.578 54.840 0.083 0.000 0.814 7 L CB 0.791 42.895 42.059 0.076 0.000 1.134 7 L HN 0.576 nan 8.230 nan 0.000 0.478 8 T N -4.679 109.939 114.554 0.106 0.000 2.883 8 T HA 0.252 4.602 4.350 -0.000 0.000 0.296 8 T C 0.259 175.029 174.700 0.117 0.000 1.117 8 T CA -0.808 61.344 62.100 0.086 0.000 1.006 8 T CB 1.736 70.641 68.868 0.062 0.000 1.191 8 T HN 0.450 nan 8.240 nan 0.000 0.508 9 D N 0.610 121.055 120.400 0.075 0.000 2.123 9 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 9 D C 1.342 177.703 176.300 0.102 0.000 0.992 9 D CA 1.373 55.414 54.000 0.069 0.000 0.833 9 D CB -0.069 40.747 40.800 0.026 0.000 0.954 9 D HN 0.611 nan 8.370 nan 0.000 0.455 10 D N -0.395 120.051 120.400 0.078 0.000 2.312 10 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 10 D C 1.773 178.121 176.300 0.080 0.000 0.964 10 D CA 0.610 54.653 54.000 0.070 0.000 0.877 10 D CB 0.057 40.884 40.800 0.045 0.000 0.924 10 D HN 0.222 nan 8.370 nan 0.000 0.515 11 S N -1.059 114.696 115.700 0.092 0.000 2.539 11 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 11 S C 1.557 176.195 174.600 0.063 0.000 0.987 11 S CA -0.612 57.624 58.200 0.060 0.000 0.929 11 S CB -0.297 62.924 63.200 0.034 0.000 0.832 11 S HN 0.076 nan 8.310 nan 0.000 0.492 12 F N 3.357 123.295 119.950 -0.020 0.000 2.095 12 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 12 F C 2.205 177.975 175.800 -0.051 0.000 1.104 12 F CA 2.099 60.073 58.000 -0.043 0.000 1.232 12 F CB -0.351 38.646 39.000 -0.006 0.000 0.987 12 F HN 0.263 nan 8.300 nan 0.000 0.475 13 D N -0.308 120.208 120.400 0.192 0.000 2.103 13 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 13 D C 2.215 178.492 176.300 -0.039 0.000 0.997 13 D CA 2.600 56.661 54.000 0.100 0.000 0.833 13 D CB -0.431 40.440 40.800 0.118 0.000 0.961 13 D HN 0.449 nan 8.370 nan 0.000 0.447 14 T N -2.180 112.354 114.554 -0.035 0.000 2.985 14 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 14 T C 1.476 176.111 174.700 -0.109 0.000 1.076 14 T CA 0.994 63.061 62.100 -0.054 0.000 1.135 14 T CB -0.050 68.803 68.868 -0.025 0.000 0.890 14 T HN -0.069 nan 8.240 nan 0.000 0.480 15 D N 0.434 120.738 120.400 -0.161 0.000 2.289 15 D HA 0.123 4.763 4.640 -0.000 0.000 0.207 15 D C 1.920 178.031 176.300 -0.315 0.000 0.966 15 D CA 0.522 54.401 54.000 -0.202 0.000 0.868 15 D CB 0.531 41.218 40.800 -0.188 0.000 0.943 15 D HN 0.397 nan 8.370 nan 0.000 0.514 16 V N -0.027 119.596 119.914 -0.486 0.000 3.001 16 V HA 0.048 4.167 4.120 -0.000 0.000 0.228 16 V C 2.307 178.159 176.094 -0.403 0.000 1.204 16 V CA 0.035 61.949 62.300 -0.642 0.000 1.247 16 V CB -0.085 30.884 31.823 -1.423 0.000 1.093 16 V HN 0.013 nan 8.190 nan 0.000 0.504 17 L N 0.164 121.188 121.223 -0.333 0.000 2.353 17 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 17 L C 1.836 178.698 176.870 -0.014 0.000 1.133 17 L CA 1.541 56.343 54.840 -0.064 0.000 0.798 17 L CB -0.402 41.693 42.059 0.061 0.000 0.922 17 L HN 0.353 nan 8.230 nan 0.000 0.445 18 K N -0.924 119.444 120.400 -0.053 0.000 2.402 18 K HA 0.268 4.587 4.320 -0.000 0.000 0.204 18 K C 1.886 178.463 176.600 -0.038 0.000 1.056 18 K CA 0.400 56.672 56.287 -0.024 0.000 1.069 18 K CB 0.669 33.158 32.500 -0.018 0.000 0.888 18 K HN 0.070 nan 8.250 nan 0.000 0.546 19 A N 1.934 124.712 122.820 -0.070 0.000 1.940 19 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 19 A C 0.276 177.840 177.584 -0.034 0.000 1.190 19 A CA 1.875 53.870 52.037 -0.069 0.000 0.647 19 A CB -0.500 18.440 19.000 -0.099 0.000 0.821 19 A HN 0.516 nan 8.150 nan 0.000 0.457 20 D N -2.334 118.057 120.400 -0.014 0.000 3.437 20 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 20 D C 0.015 176.312 176.300 -0.005 0.000 1.104 20 D CA 1.882 55.880 54.000 -0.003 0.000 1.009 20 D CB -1.236 39.560 40.800 -0.005 0.000 0.937 20 D HN 1.427 nan 8.370 nan 0.000 0.417 21 G N -0.611 108.190 108.800 0.003 0.000 2.352 21 G HA2 0.608 4.568 3.960 -0.000 0.000 0.302 21 G HA3 0.608 4.568 3.960 -0.000 0.000 0.302 21 G C -1.043 173.865 174.900 0.013 0.000 1.370 21 G CA -0.118 44.984 45.100 0.003 0.000 0.918 21 G HN 0.821 nan 8.290 nan 0.000 0.610 22 A N 0.161 122.990 122.820 0.014 0.000 2.362 22 A HA 0.687 5.007 4.320 -0.000 0.000 0.276 22 A C -0.025 177.572 177.584 0.022 0.000 1.153 22 A CA -0.187 51.865 52.037 0.024 0.000 0.813 22 A CB 0.055 19.066 19.000 0.017 0.000 1.081 22 A HN 0.884 nan 8.150 nan 0.000 0.507 23 I N 3.634 124.234 120.570 0.050 0.000 2.447 23 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 23 I C -0.786 175.390 176.117 0.098 0.000 1.023 23 I CA -0.581 60.737 61.300 0.030 0.000 1.083 23 I CB 1.337 39.313 38.000 -0.041 0.000 1.245 23 I HN 0.572 nan 8.210 nan 0.000 0.434 24 L N 8.257 129.511 121.223 0.053 0.000 2.257 24 L HA 0.490 4.830 4.340 -0.000 0.000 0.290 24 L C -0.568 176.345 176.870 0.071 0.000 1.044 24 L CA -0.154 54.741 54.840 0.091 0.000 0.810 24 L CB 1.234 43.316 42.059 0.038 0.000 1.193 24 L HN 0.312 nan 8.230 nan 0.000 0.425 25 V N 4.320 124.331 119.914 0.161 0.000 2.427 25 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 25 V C -0.549 175.591 176.094 0.076 0.000 1.034 25 V CA -0.607 61.730 62.300 0.063 0.000 0.893 25 V CB 1.599 33.478 31.823 0.094 0.000 0.982 25 V HN 0.761 nan 8.190 nan 0.000 0.452 26 D N 4.034 124.421 120.400 -0.022 0.000 2.454 26 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 26 D C -0.758 175.604 176.300 0.104 0.000 1.081 26 D CA -0.323 53.718 54.000 0.068 0.000 0.864 26 D CB 0.452 41.256 40.800 0.007 0.000 1.040 26 D HN 0.245 nan 8.370 nan 0.000 0.517 27 F N 5.085 125.157 119.950 0.203 0.000 2.444 27 F HA 0.353 4.880 4.527 0.000 0.000 0.360 27 F C 0.380 176.302 175.800 0.203 0.000 1.106 27 F CA -0.343 57.764 58.000 0.178 0.000 1.170 27 F CB 0.378 39.437 39.000 0.098 0.000 1.113 27 F HN 0.329 nan 8.300 nan 0.000 0.521 28 W N 2.125 123.438 121.300 0.021 0.000 3.165 28 W HA 0.908 5.568 4.660 -0.000 0.000 0.351 28 W C -1.867 174.520 176.519 -0.220 0.000 1.164 28 W CA -1.939 55.350 57.345 -0.094 0.000 1.074 28 W CB 1.325 30.724 29.460 -0.102 0.000 1.499 28 W HN 0.599 nan 8.180 nan 0.000 0.600 29 A N 0.415 123.027 122.820 -0.347 0.000 2.589 29 A HA 0.415 4.735 4.320 -0.000 0.000 0.296 29 A C 0.108 177.394 177.584 -0.496 0.000 1.062 29 A CA -0.176 51.320 52.037 -0.902 0.000 0.686 29 A CB 1.861 19.886 19.000 -1.626 0.000 1.282 29 A HN 0.683 nan 8.150 nan 0.000 0.404 30 E N 1.047 120.970 120.200 -0.462 0.000 2.265 30 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 30 E C 1.127 177.739 176.600 0.020 0.000 0.996 30 E CA 2.332 58.738 56.400 0.009 0.000 0.832 30 E CB 0.004 29.740 29.700 0.060 0.000 0.756 30 E HN 0.756 nan 8.360 nan 0.000 0.491 31 W N -1.207 120.146 121.300 0.088 0.000 3.353 31 W HA 0.325 4.985 4.660 -0.000 0.000 0.304 31 W C -0.076 176.487 176.519 0.073 0.000 1.273 31 W CA -0.712 56.672 57.345 0.066 0.000 1.773 31 W CB -1.270 28.210 29.460 0.032 0.000 1.095 31 W HN 0.026 nan 8.180 nan 0.000 0.676 32 C N 3.069 122.390 119.300 0.035 0.000 2.307 32 C HA 0.617 5.076 4.460 -0.000 0.000 0.340 32 C C 2.099 177.143 174.990 0.091 0.000 1.275 32 C CA 0.525 59.598 59.018 0.091 0.000 1.811 32 C CB 0.436 28.133 27.740 -0.071 0.000 2.372 32 C HN 0.502 nan 8.230 nan 0.000 0.531 33 G N 6.192 115.057 108.800 0.108 0.000 2.480 33 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 33 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 33 G C -0.717 174.211 174.900 0.046 0.000 1.200 33 G CA 1.148 46.293 45.100 0.074 0.000 0.782 33 G HN 0.656 nan 8.290 nan 0.000 0.554 34 P HA -0.062 nan 4.420 nan 0.000 0.216 34 P C 1.924 179.230 177.300 0.011 0.000 1.150 34 P CA 1.065 64.179 63.100 0.023 0.000 0.843 34 P CB -0.115 31.602 31.700 0.028 0.000 0.787 35 C N -0.506 118.809 119.300 0.024 0.000 2.429 35 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 35 C C 2.617 177.585 174.990 -0.036 0.000 1.262 35 C CA 0.812 59.842 59.018 0.020 0.000 1.733 35 C CB -1.361 26.439 27.740 0.101 0.000 2.010 35 C HN 0.296 nan 8.230 nan 0.000 0.483 36 K N 0.215 120.608 120.400 -0.011 0.000 2.148 36 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 36 K C 2.048 178.618 176.600 -0.049 0.000 1.050 36 K CA 1.317 57.582 56.287 -0.038 0.000 0.942 36 K CB -0.196 32.307 32.500 0.004 0.000 0.724 36 K HN 0.468 nan 8.250 nan 0.000 0.446 37 M N 0.430 120.013 119.600 -0.028 0.000 2.067 37 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 37 M C 2.312 178.584 176.300 -0.047 0.000 1.069 37 M CA 1.567 56.850 55.300 -0.028 0.000 1.117 37 M CB -0.236 32.356 32.600 -0.014 0.000 1.334 37 M HN 0.196 nan 8.290 nan 0.000 0.407 38 I N 0.163 120.699 120.570 -0.056 0.000 2.830 38 I HA -0.154 4.016 4.170 -0.000 0.000 0.263 38 I C 2.349 178.402 176.117 -0.106 0.000 1.230 38 I CA 0.445 61.703 61.300 -0.069 0.000 1.480 38 I CB -0.100 37.863 38.000 -0.062 0.000 1.095 38 I HN 0.219 nan 8.210 nan 0.000 0.455 39 A N 2.095 124.829 122.820 -0.144 0.000 1.869 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 39 A C -0.130 177.368 177.584 -0.145 0.000 1.203 39 A CA 2.135 54.049 52.037 -0.204 0.000 0.638 39 A CB -2.130 16.720 19.000 -0.251 0.000 0.831 39 A HN 0.343 nan 8.150 nan 0.000 0.450 40 P HA -0.107 nan 4.420 nan 0.000 0.220 40 P C 1.196 178.460 177.300 -0.061 0.000 1.148 40 P CA 0.759 63.816 63.100 -0.073 0.000 0.803 40 P CB -0.063 31.606 31.700 -0.053 0.000 0.782 41 I N -1.460 119.073 120.570 -0.062 0.000 2.315 41 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 41 I C 2.203 178.284 176.117 -0.060 0.000 1.117 41 I CA 1.340 62.610 61.300 -0.049 0.000 1.404 41 I CB -1.556 36.416 38.000 -0.046 0.000 1.071 41 I HN 0.017 nan 8.210 nan 0.000 0.419 42 L N 0.386 121.559 121.223 -0.084 0.000 2.056 42 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 42 L C 2.243 179.063 176.870 -0.082 0.000 1.078 42 L CA 1.114 55.898 54.840 -0.094 0.000 0.749 42 L CB -0.632 41.352 42.059 -0.126 0.000 0.901 42 L HN 0.194 nan 8.230 nan 0.000 0.433 43 D N 0.227 120.578 120.400 -0.081 0.000 2.190 43 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 43 D C 2.002 178.280 176.300 -0.037 0.000 0.992 43 D CA 1.369 55.331 54.000 -0.063 0.000 0.854 43 D CB 0.034 40.800 40.800 -0.057 0.000 0.936 43 D HN 0.510 nan 8.370 nan 0.000 0.462 44 E N -0.106 120.077 120.200 -0.027 0.000 2.140 44 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 44 E C 2.220 178.833 176.600 0.021 0.000 0.973 44 E CA -0.084 56.315 56.400 -0.002 0.000 0.829 44 E CB 0.310 30.012 29.700 0.002 0.000 0.781 44 E HN 0.156 nan 8.360 nan 0.000 0.466 45 I N 1.736 122.305 120.570 -0.001 0.000 2.335 45 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 45 I C 2.464 178.602 176.117 0.036 0.000 1.129 45 I CA 1.083 62.381 61.300 -0.003 0.000 1.402 45 I CB -1.253 36.672 38.000 -0.125 0.000 1.069 45 I HN 0.024 nan 8.210 nan 0.000 0.424 46 A N 0.776 123.594 122.820 -0.002 0.000 1.858 46 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 46 A C 2.023 179.632 177.584 0.041 0.000 1.190 46 A CA 2.068 54.107 52.037 0.004 0.000 0.617 46 A CB -0.793 18.183 19.000 -0.039 0.000 0.827 46 A HN 0.335 nan 8.150 nan 0.000 0.443 47 D N -0.294 120.124 120.400 0.030 0.000 2.108 47 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 47 D C 1.996 178.327 176.300 0.052 0.000 0.995 47 D CA 1.793 55.810 54.000 0.029 0.000 0.834 47 D CB -0.308 40.503 40.800 0.018 0.000 0.967 47 D HN 0.643 nan 8.370 nan 0.000 0.446 48 E N -0.594 119.660 120.200 0.089 0.000 2.021 48 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 48 E C 1.692 178.335 176.600 0.071 0.000 1.015 48 E CA 0.992 57.446 56.400 0.090 0.000 0.824 48 E CB -0.258 29.540 29.700 0.164 0.000 0.762 48 E HN 0.393 nan 8.360 nan 0.000 0.454 49 Y N 1.216 121.505 120.300 -0.019 0.000 2.584 49 Y HA -0.013 4.537 4.550 -0.000 0.000 0.317 49 Y C 0.826 176.712 175.900 -0.024 0.000 1.208 49 Y CA 0.256 58.344 58.100 -0.021 0.000 1.299 49 Y CB -0.439 38.009 38.460 -0.019 0.000 1.047 49 Y HN 0.063 nan 8.280 nan 0.000 0.506 50 Q N 0.399 120.249 119.800 0.084 0.000 2.244 50 Q HA 0.253 4.593 4.340 -0.000 0.000 0.276 50 Q C 0.925 176.931 176.000 0.010 0.000 1.122 50 Q CA 1.115 56.941 55.803 0.037 0.000 0.920 50 Q CB 0.017 28.764 28.738 0.015 0.000 1.186 50 Q HN 0.706 nan 8.270 nan 0.000 0.393 51 G N 3.937 112.744 108.800 0.012 0.000 3.288 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 51 G C 0.469 175.371 174.900 0.002 0.000 1.093 51 G CA 0.172 45.270 45.100 -0.004 0.000 0.852 51 G HN 0.636 nan 8.290 nan 0.000 0.453 52 K N -0.264 120.147 120.400 0.019 0.000 2.402 52 K HA 0.733 5.053 4.320 -0.000 0.000 0.204 52 K C 0.149 176.786 176.600 0.061 0.000 1.056 52 K CA -0.111 56.193 56.287 0.028 0.000 1.069 52 K CB 1.341 33.850 32.500 0.014 0.000 0.888 52 K HN 0.623 nan 8.250 nan 0.000 0.546 53 L N 0.499 121.769 121.223 0.077 0.000 2.545 53 L HA 0.366 4.706 4.340 -0.000 0.000 0.258 53 L C -1.980 174.910 176.870 0.034 0.000 0.942 53 L CA -0.142 54.738 54.840 0.067 0.000 0.855 53 L CB 2.633 44.758 42.059 0.111 0.000 1.374 53 L HN -0.001 nan 8.230 nan 0.000 0.411 54 T N 3.229 117.783 114.554 0.000 0.000 2.779 54 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 54 T C -0.792 173.880 174.700 -0.046 0.000 0.987 54 T CA -0.364 61.719 62.100 -0.029 0.000 0.966 54 T CB 1.679 70.518 68.868 -0.048 0.000 0.933 54 T HN 0.318 nan 8.240 nan 0.000 0.442 55 V N 3.079 122.955 119.914 -0.064 0.000 2.370 55 V HA 0.759 4.879 4.120 -0.000 0.000 0.279 55 V C 0.179 176.204 176.094 -0.116 0.000 1.029 55 V CA -0.588 61.663 62.300 -0.081 0.000 0.870 55 V CB 0.973 32.744 31.823 -0.087 0.000 0.984 55 V HN 1.080 nan 8.190 nan 0.000 0.451 56 A N 5.972 128.725 122.820 -0.112 0.000 2.401 56 A HA 0.878 5.198 4.320 -0.000 0.000 0.310 56 A C -0.591 176.932 177.584 -0.102 0.000 1.075 56 A CA -0.865 51.091 52.037 -0.134 0.000 0.746 56 A CB 1.569 20.476 19.000 -0.156 0.000 1.277 56 A HN 0.722 nan 8.150 nan 0.000 0.425 57 K N 0.631 120.995 120.400 -0.060 0.000 2.316 57 K HA 0.661 4.981 4.320 -0.000 0.000 0.251 57 K C -1.914 174.781 176.600 0.159 0.000 0.934 57 K CA -0.727 55.599 56.287 0.065 0.000 0.802 57 K CB 2.495 35.045 32.500 0.084 0.000 1.171 57 K HN 0.452 nan 8.250 nan 0.000 0.426 58 L N 2.563 123.869 121.223 0.138 0.000 2.406 58 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 58 L C -0.920 175.865 176.870 -0.142 0.000 0.982 58 L CA -0.422 54.413 54.840 -0.008 0.000 0.843 58 L CB 1.428 43.345 42.059 -0.238 0.000 1.225 58 L HN 0.562 nan 8.230 nan 0.000 0.412 59 N N 5.285 123.807 118.700 -0.298 0.000 2.405 59 N HA 0.072 4.811 4.740 -0.000 0.000 0.260 59 N C 1.346 176.600 175.510 -0.426 0.000 1.152 59 N CA -0.082 52.457 53.050 -0.851 0.000 0.948 59 N CB 0.804 38.781 38.487 -0.850 0.000 1.111 59 N HN 0.851 nan 8.380 nan 0.000 0.485 60 I N 0.189 120.548 120.570 -0.353 0.000 2.850 60 I HA -0.107 4.063 4.170 -0.000 0.000 0.266 60 I C 0.522 176.586 176.117 -0.089 0.000 1.257 60 I CA 0.888 62.118 61.300 -0.117 0.000 1.465 60 I CB 0.050 38.043 38.000 -0.013 0.000 1.091 60 I HN 0.226 nan 8.210 nan 0.000 0.467 61 D N 1.536 121.840 120.400 -0.159 0.000 2.149 61 D HA -0.106 4.534 4.640 -0.000 0.000 0.206 61 D C 2.289 178.555 176.300 -0.056 0.000 0.967 61 D CA 1.254 55.225 54.000 -0.048 0.000 0.848 61 D CB -0.149 40.638 40.800 -0.021 0.000 0.998 61 D HN 0.592 nan 8.370 nan 0.000 0.474 62 Q N 0.184 119.919 119.800 -0.108 0.000 2.245 62 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 62 Q C 0.145 176.120 176.000 -0.043 0.000 0.955 62 Q CA 0.636 56.398 55.803 -0.067 0.000 0.870 62 Q CB 0.278 28.968 28.738 -0.080 0.000 0.945 62 Q HN 0.115 nan 8.270 nan 0.000 0.461 63 N N 1.194 119.862 118.700 -0.053 0.000 2.804 63 N HA 0.137 4.877 4.740 -0.000 0.000 0.251 63 N C -2.255 173.248 175.510 -0.012 0.000 1.250 63 N CA -0.936 52.101 53.050 -0.022 0.000 0.820 63 N CB 1.478 39.958 38.487 -0.012 0.000 1.156 63 N HN 0.094 nan 8.380 nan 0.000 0.512 64 P HA 0.027 nan 4.420 nan 0.000 0.241 64 P C 1.137 178.437 177.300 0.000 0.000 1.191 64 P CA 0.537 63.640 63.100 0.005 0.000 0.771 64 P CB 0.437 32.140 31.700 0.006 0.000 0.929 65 G N -0.295 108.500 108.800 -0.009 0.000 2.603 65 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 65 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 65 G C 1.270 176.138 174.900 -0.052 0.000 1.140 65 G CA 0.627 45.711 45.100 -0.026 0.000 0.800 65 G HN 0.185 nan 8.290 nan 0.000 0.533 66 T N 1.468 115.991 114.554 -0.052 0.000 2.814 66 T HA 0.188 4.538 4.350 -0.000 0.000 0.254 66 T C 2.871 177.581 174.700 0.016 0.000 1.037 66 T CA 1.013 63.049 62.100 -0.107 0.000 1.143 66 T CB -0.317 68.385 68.868 -0.275 0.000 0.866 66 T HN 0.275 nan 8.240 nan 0.000 0.431 67 A N 2.514 125.404 122.820 0.118 0.000 1.903 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 67 A C 0.125 177.661 177.584 -0.081 0.000 1.191 67 A CA 1.641 53.667 52.037 -0.017 0.000 0.638 67 A CB -1.782 17.237 19.000 0.032 0.000 0.823 67 A HN 0.365 nan 8.150 nan 0.000 0.451 68 P HA -0.176 nan 4.420 nan 0.000 0.217 68 P C 0.916 178.133 177.300 -0.139 0.000 1.148 68 P CA 1.586 64.637 63.100 -0.081 0.000 0.828 68 P CB -0.099 31.564 31.700 -0.061 0.000 0.783 69 K N -2.340 117.922 120.400 -0.230 0.000 2.504 69 K HA -0.057 4.263 4.320 -0.000 0.000 0.195 69 K C 0.411 176.655 176.600 -0.594 0.000 1.036 69 K CA 0.836 56.879 56.287 -0.407 0.000 0.984 69 K CB -0.162 32.022 32.500 -0.527 0.000 0.788 69 K HN 0.305 nan 8.250 nan 0.000 0.488 70 Y N -0.309 119.924 120.300 -0.112 0.000 2.682 70 Y HA 0.232 4.782 4.550 -0.000 0.000 0.251 70 Y C 0.946 176.759 175.900 -0.144 0.000 1.172 70 Y CA -0.645 57.380 58.100 -0.126 0.000 1.186 70 Y CB 0.813 39.153 38.460 -0.200 0.000 1.216 70 Y HN 0.087 nan 8.280 nan 0.000 0.540 71 G N 1.419 110.196 108.800 -0.039 0.000 2.390 71 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 71 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 71 G C 0.075 174.948 174.900 -0.046 0.000 1.002 71 G CA -0.087 44.990 45.100 -0.038 0.000 0.979 71 G HN 0.214 nan 8.290 nan 0.000 0.513 72 I N -0.034 120.488 120.570 -0.081 0.000 2.742 72 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 72 I C 1.484 177.580 176.117 -0.034 0.000 1.186 72 I CA 0.560 61.804 61.300 -0.095 0.000 1.417 72 I CB 0.855 38.770 38.000 -0.141 0.000 1.377 72 I HN 0.241 nan 8.210 nan 0.000 0.556 73 R N 4.098 124.586 120.500 -0.020 0.000 2.344 73 R HA 0.290 4.630 4.340 -0.000 0.000 0.209 73 R C 0.322 176.635 176.300 0.022 0.000 0.886 73 R CA 0.215 56.316 56.100 0.002 0.000 1.040 73 R CB 1.124 31.422 30.300 -0.003 0.000 1.114 73 R HN 0.786 nan 8.270 nan 0.000 0.547 74 G N 0.769 109.582 108.800 0.021 0.000 2.698 74 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 74 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 74 G C -1.116 173.812 174.900 0.047 0.000 1.437 74 G CA -0.638 44.487 45.100 0.042 0.000 0.852 74 G HN 0.102 nan 8.290 nan 0.000 0.499 75 I N -1.393 119.215 120.570 0.062 0.000 2.828 75 I HA 0.737 4.906 4.170 -0.000 0.000 0.302 75 I C -2.564 173.586 176.117 0.054 0.000 1.101 75 I CA -2.903 58.436 61.300 0.064 0.000 1.031 75 I CB 2.796 40.822 38.000 0.044 0.000 1.231 75 I HN 0.293 nan 8.210 nan 0.000 0.427 76 P HA 0.161 nan 4.420 nan 0.000 0.275 76 P C -0.615 176.740 177.300 0.092 0.000 1.227 76 P CA 0.135 63.292 63.100 0.097 0.000 0.781 76 P CB 1.063 32.809 31.700 0.075 0.000 0.906 77 T N 3.940 118.593 114.554 0.164 0.000 2.771 77 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 77 T C 0.095 174.930 174.700 0.225 0.000 0.982 77 T CA -0.384 61.802 62.100 0.143 0.000 0.978 77 T CB 0.280 69.206 68.868 0.096 0.000 0.930 77 T HN 0.220 nan 8.240 nan 0.000 0.447 78 L N 4.569 125.855 121.223 0.105 0.000 2.276 78 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 78 L C -0.933 176.018 176.870 0.135 0.000 1.024 78 L CA -0.902 54.008 54.840 0.116 0.000 0.826 78 L CB 0.851 42.907 42.059 -0.005 0.000 1.211 78 L HN 0.292 nan 8.230 nan 0.000 0.422 79 L N 4.649 126.018 121.223 0.243 0.000 2.305 79 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 79 L C -0.319 176.665 176.870 0.189 0.000 1.013 79 L CA -0.068 54.862 54.840 0.151 0.000 0.819 79 L CB 1.765 43.931 42.059 0.178 0.000 1.227 79 L HN 0.484 nan 8.230 nan 0.000 0.417 80 L N 4.325 125.603 121.223 0.092 0.000 2.259 80 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 80 L C -0.924 175.939 176.870 -0.011 0.000 1.051 80 L CA -0.341 54.558 54.840 0.099 0.000 0.824 80 L CB 0.255 42.344 42.059 0.050 0.000 1.206 80 L HN 0.381 nan 8.230 nan 0.000 0.429 81 F N 4.096 124.051 119.950 0.009 0.000 2.384 81 F HA 0.389 4.916 4.527 -0.000 0.000 0.338 81 F C 0.265 176.060 175.800 -0.008 0.000 1.103 81 F CA -0.335 57.666 58.000 0.002 0.000 1.157 81 F CB 1.207 40.195 39.000 -0.020 0.000 1.167 81 F HN 0.271 nan 8.300 nan 0.000 0.529 82 K N 2.561 123.061 120.400 0.166 0.000 2.668 82 K HA 0.345 4.665 4.320 -0.000 0.000 0.246 82 K C -1.122 175.540 176.600 0.105 0.000 0.976 82 K CA -0.724 55.620 56.287 0.095 0.000 0.902 82 K CB 0.315 32.837 32.500 0.037 0.000 1.172 82 K HN 0.538 nan 8.250 nan 0.000 0.452 83 N N 3.510 122.266 118.700 0.094 0.000 2.641 83 N HA -0.188 4.552 4.740 -0.000 0.000 0.267 83 N C 0.511 176.095 175.510 0.124 0.000 1.087 83 N CA 1.526 54.625 53.050 0.082 0.000 0.731 83 N CB -0.963 37.558 38.487 0.056 0.000 0.886 83 N HN 0.998 nan 8.380 nan 0.000 0.547 84 G N -0.598 108.304 108.800 0.171 0.000 2.225 84 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.272 84 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.272 84 G C -0.245 174.854 174.900 0.331 0.000 0.996 84 G CA 1.112 46.358 45.100 0.244 0.000 0.710 84 G HN 0.654 nan 8.290 nan 0.000 0.522 85 E N -1.021 119.349 120.200 0.282 0.000 2.275 85 E HA 0.452 4.802 4.350 -0.000 0.000 0.270 85 E C -0.169 176.424 176.600 -0.012 0.000 0.882 85 E CA -1.151 55.350 56.400 0.168 0.000 0.758 85 E CB 2.567 32.327 29.700 0.100 0.000 1.195 85 E HN 0.050 nan 8.360 nan 0.000 0.419 86 V N 2.629 122.423 119.914 -0.200 0.000 2.458 86 V HA -0.018 4.102 4.120 -0.000 0.000 0.287 86 V C 0.983 176.963 176.094 -0.190 0.000 1.009 86 V CA 0.935 62.965 62.300 -0.449 0.000 1.091 86 V CB 0.510 32.095 31.823 -0.396 0.000 0.960 86 V HN 0.946 nan 8.190 nan 0.000 0.476 87 A N 4.218 126.941 122.820 -0.162 0.000 2.095 87 A HA 0.718 5.038 4.320 -0.000 0.000 0.212 87 A C 0.974 178.531 177.584 -0.045 0.000 1.162 87 A CA 0.842 52.834 52.037 -0.074 0.000 0.753 87 A CB 0.191 19.157 19.000 -0.057 0.000 0.840 87 A HN 1.380 nan 8.150 nan 0.000 0.468 88 A N -1.829 120.975 122.820 -0.026 0.000 2.590 88 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 88 A C -0.541 177.141 177.584 0.165 0.000 1.050 88 A CA 0.355 52.457 52.037 0.109 0.000 0.697 88 A CB 0.253 19.354 19.000 0.168 0.000 1.277 88 A HN 0.817 nan 8.150 nan 0.000 0.411 89 T N 0.327 114.962 114.554 0.134 0.000 2.916 89 T HA 0.749 5.098 4.350 -0.000 0.000 0.298 89 T C -1.236 173.408 174.700 -0.093 0.000 1.031 89 T CA -0.418 61.696 62.100 0.023 0.000 0.993 89 T CB 1.369 70.218 68.868 -0.031 0.000 1.045 89 T HN 0.883 nan 8.240 nan 0.000 0.454 90 K N 3.107 123.374 120.400 -0.220 0.000 2.535 90 K HA 0.665 4.985 4.320 -0.000 0.000 0.250 90 K C -1.673 174.810 176.600 -0.194 0.000 0.948 90 K CA -0.631 55.460 56.287 -0.327 0.000 0.796 90 K CB 2.068 34.106 32.500 -0.770 0.000 1.216 90 K HN 0.525 nan 8.250 nan 0.000 0.432 91 V N 3.104 122.942 119.914 -0.128 0.000 2.384 91 V HA 0.939 5.059 4.120 -0.000 0.000 0.287 91 V C 0.180 176.236 176.094 -0.064 0.000 1.020 91 V CA 0.039 62.298 62.300 -0.068 0.000 0.850 91 V CB 0.888 32.689 31.823 -0.037 0.000 0.987 91 V HN 0.899 nan 8.190 nan 0.000 0.436 92 G N 3.610 112.382 108.800 -0.047 0.000 2.317 92 G HA2 0.441 4.401 3.960 -0.000 0.000 0.445 92 G HA3 0.441 4.401 3.960 -0.000 0.000 0.445 92 G C -0.471 174.403 174.900 -0.042 0.000 1.486 92 G CA -0.365 44.712 45.100 -0.038 0.000 0.991 92 G HN 1.235 nan 8.290 nan 0.000 0.660 93 A N 1.674 124.478 122.820 -0.026 0.000 3.026 93 A HA 0.570 4.890 4.320 -0.000 0.000 0.272 93 A C 1.085 178.649 177.584 -0.034 0.000 1.782 93 A CA -0.064 51.956 52.037 -0.028 0.000 1.451 93 A CB -0.899 18.092 19.000 -0.015 0.000 1.081 93 A HN 0.900 nan 8.150 nan 0.000 0.611 94 L N 1.433 122.626 121.223 -0.049 0.000 2.483 94 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 94 L C 1.275 178.127 176.870 -0.029 0.000 1.220 94 L CA -0.282 54.531 54.840 -0.045 0.000 0.833 94 L CB 0.317 42.337 42.059 -0.066 0.000 1.102 94 L HN 0.713 nan 8.230 nan 0.000 0.490 95 S N 0.786 116.475 115.700 -0.017 0.000 2.661 95 S HA 0.144 4.614 4.470 -0.000 0.000 0.265 95 S C 0.796 175.393 174.600 -0.005 0.000 1.225 95 S CA -0.641 57.553 58.200 -0.010 0.000 0.986 95 S CB 1.392 64.591 63.200 -0.003 0.000 1.008 95 S HN 0.622 nan 8.310 nan 0.000 0.565 96 K N 1.017 121.416 120.400 -0.001 0.000 1.987 96 K HA -0.058 4.262 4.320 -0.000 0.000 0.216 96 K C 2.212 178.826 176.600 0.022 0.000 1.051 96 K CA 2.133 58.424 56.287 0.007 0.000 0.942 96 K CB -1.416 31.091 32.500 0.012 0.000 0.722 96 K HN 0.768 nan 8.250 nan 0.000 0.444 97 G N 0.171 108.987 108.800 0.027 0.000 2.491 97 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 97 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 97 G C 1.421 176.348 174.900 0.045 0.000 1.180 97 G CA 1.150 46.273 45.100 0.039 0.000 0.774 97 G HN 0.515 nan 8.290 nan 0.000 0.562 98 Q N -0.355 119.465 119.800 0.033 0.000 2.077 98 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 98 Q C 2.596 178.635 176.000 0.064 0.000 0.989 98 Q CA 1.140 56.965 55.803 0.038 0.000 0.853 98 Q CB -0.335 28.409 28.738 0.010 0.000 0.907 98 Q HN 0.452 nan 8.270 nan 0.000 0.418 99 L N 0.669 121.917 121.223 0.042 0.000 2.046 99 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 99 L C 2.204 179.122 176.870 0.080 0.000 1.077 99 L CA 1.441 56.319 54.840 0.062 0.000 0.747 99 L CB -0.131 41.926 42.059 -0.003 0.000 0.896 99 L HN 0.211 nan 8.230 nan 0.000 0.432 100 K N -0.283 120.150 120.400 0.054 0.000 2.032 100 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 100 K C 1.896 178.568 176.600 0.120 0.000 1.048 100 K CA 1.703 58.048 56.287 0.098 0.000 0.927 100 K CB -0.107 32.480 32.500 0.145 0.000 0.712 100 K HN 0.393 nan 8.250 nan 0.000 0.441 101 E N -0.059 120.208 120.200 0.110 0.000 2.085 101 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 101 E C 1.867 178.544 176.600 0.129 0.000 0.994 101 E CA 1.232 57.694 56.400 0.105 0.000 0.801 101 E CB -0.169 29.588 29.700 0.094 0.000 0.743 101 E HN 0.228 nan 8.360 nan 0.000 0.453 102 F N 1.371 121.319 119.950 -0.003 0.000 2.102 102 F HA -0.141 4.385 4.527 -0.000 0.000 0.298 102 F C 1.912 177.704 175.800 -0.013 0.000 1.105 102 F CA 1.245 59.237 58.000 -0.014 0.000 1.239 102 F CB -0.193 38.789 39.000 -0.030 0.000 0.991 102 F HN -0.093 nan 8.300 nan 0.000 0.474 103 L N -0.232 120.913 121.223 -0.130 0.000 2.093 103 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 103 L C 2.058 178.889 176.870 -0.065 0.000 1.085 103 L CA 1.288 55.996 54.840 -0.220 0.000 0.755 103 L CB -0.823 41.071 42.059 -0.276 0.000 0.904 103 L HN 0.088 nan 8.230 nan 0.000 0.435 104 D N 0.435 120.860 120.400 0.043 0.000 2.183 104 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 104 D C 2.200 178.488 176.300 -0.020 0.000 0.969 104 D CA 1.358 55.392 54.000 0.057 0.000 0.842 104 D CB 0.113 40.961 40.800 0.078 0.000 0.957 104 D HN 0.283 nan 8.370 nan 0.000 0.484 105 A N 0.707 123.493 122.820 -0.057 0.000 2.066 105 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 105 A C 1.731 179.242 177.584 -0.121 0.000 1.157 105 A CA 0.887 52.884 52.037 -0.067 0.000 0.670 105 A CB -0.062 18.919 19.000 -0.033 0.000 0.804 105 A HN 0.124 nan 8.150 nan 0.000 0.453 106 N N -1.265 117.304 118.700 -0.219 0.000 2.184 106 N HA 0.210 4.950 4.740 -0.000 0.000 0.206 106 N C -0.450 174.970 175.510 -0.150 0.000 1.151 106 N CA 0.030 52.942 53.050 -0.230 0.000 0.878 106 N CB 0.559 38.784 38.487 -0.437 0.000 1.014 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 L N 0.000 121.161 121.223 -0.103 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 107 L CB 0.000 42.065 42.059 0.010 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502