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 1skr_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 0.000 176.560 176.600 -0.067 0.000 0.988 3 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 4 I N 2.792 123.298 120.570 -0.108 0.000 2.488 4 I HA 0.326 4.496 4.170 -0.000 0.000 0.299 4 I C -0.034 175.875 176.117 -0.346 0.000 0.984 4 I CA -0.907 60.255 61.300 -0.231 0.000 1.250 4 I CB 1.351 39.170 38.000 -0.302 0.000 1.389 4 I HN -0.037 nan 8.210 nan 0.000 0.488 5 I N 5.276 125.651 120.570 -0.325 0.000 2.304 5 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 5 I C -0.253 175.661 176.117 -0.338 0.000 1.018 5 I CA -0.488 60.654 61.300 -0.263 0.000 1.260 5 I CB 0.245 38.145 38.000 -0.166 0.000 1.390 5 I HN 0.414 nan 8.210 nan 0.000 0.475 6 H N 7.676 126.741 119.070 -0.009 0.000 2.761 6 H HA 0.363 4.919 4.556 -0.000 0.000 0.284 6 H C -0.116 175.221 175.328 0.015 0.000 1.105 6 H CA -0.398 55.666 56.048 0.027 0.000 1.352 6 H CB 0.763 30.554 29.762 0.048 0.000 1.423 6 H HN 0.405 nan 8.280 nan 0.000 0.464 7 L N 2.540 123.811 121.223 0.080 0.000 2.456 7 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 7 L C 1.174 178.104 176.870 0.100 0.000 1.162 7 L CA -0.337 54.538 54.840 0.059 0.000 0.808 7 L CB 0.859 42.938 42.059 0.032 0.000 1.136 7 L HN 0.592 nan 8.230 nan 0.000 0.466 8 T N -4.521 110.095 114.554 0.104 0.000 2.887 8 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 8 T C 0.331 175.109 174.700 0.129 0.000 1.087 8 T CA -0.821 61.334 62.100 0.093 0.000 1.009 8 T CB 1.740 70.648 68.868 0.066 0.000 1.203 8 T HN 0.442 nan 8.240 nan 0.000 0.518 9 D N 0.556 121.013 120.400 0.094 0.000 2.123 9 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 9 D C 1.282 177.651 176.300 0.114 0.000 0.992 9 D CA 1.361 55.417 54.000 0.092 0.000 0.833 9 D CB -0.083 40.745 40.800 0.046 0.000 0.954 9 D HN 0.586 nan 8.370 nan 0.000 0.455 10 D N -0.500 119.952 120.400 0.086 0.000 2.312 10 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 10 D C 1.893 178.243 176.300 0.084 0.000 0.964 10 D CA 0.596 54.641 54.000 0.076 0.000 0.877 10 D CB -0.034 40.796 40.800 0.049 0.000 0.924 10 D HN 0.203 nan 8.370 nan 0.000 0.515 11 S N -1.100 114.656 115.700 0.093 0.000 2.540 11 S HA 0.039 4.509 4.470 -0.000 0.000 0.218 11 S C 1.676 176.311 174.600 0.060 0.000 0.977 11 S CA -0.547 57.689 58.200 0.059 0.000 0.918 11 S CB -0.317 62.901 63.200 0.031 0.000 0.806 11 S HN 0.076 nan 8.310 nan 0.000 0.496 12 F N 3.396 123.335 119.950 -0.019 0.000 2.069 12 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 12 F C 2.300 178.067 175.800 -0.054 0.000 1.113 12 F CA 2.237 60.211 58.000 -0.043 0.000 1.214 12 F CB -0.470 38.532 39.000 0.003 0.000 0.978 12 F HN 0.261 nan 8.300 nan 0.000 0.474 13 D N -0.427 120.114 120.400 0.235 0.000 2.103 13 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 13 D C 2.193 178.486 176.300 -0.011 0.000 0.997 13 D CA 2.790 56.869 54.000 0.132 0.000 0.833 13 D CB -0.428 40.450 40.800 0.129 0.000 0.961 13 D HN 0.455 nan 8.370 nan 0.000 0.447 14 T N -1.845 112.699 114.554 -0.015 0.000 2.867 14 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 14 T C 1.499 176.140 174.700 -0.099 0.000 1.057 14 T CA 1.272 63.346 62.100 -0.042 0.000 1.136 14 T CB -0.111 68.745 68.868 -0.020 0.000 0.874 14 T HN -0.044 nan 8.240 nan 0.000 0.466 15 D N 0.406 120.714 120.400 -0.154 0.000 2.249 15 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 15 D C 2.041 178.145 176.300 -0.326 0.000 0.962 15 D CA 0.591 54.465 54.000 -0.209 0.000 0.860 15 D CB 0.380 41.056 40.800 -0.206 0.000 0.955 15 D HN 0.415 nan 8.370 nan 0.000 0.505 16 V N 0.101 119.718 119.914 -0.494 0.000 2.870 16 V HA 0.047 4.167 4.120 -0.000 0.000 0.232 16 V C 2.316 178.165 176.094 -0.408 0.000 1.161 16 V CA 0.065 61.974 62.300 -0.651 0.000 1.204 16 V CB -0.219 30.755 31.823 -1.415 0.000 1.003 16 V HN 0.027 nan 8.190 nan 0.000 0.499 17 L N 0.162 121.200 121.223 -0.309 0.000 2.450 17 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 17 L C 1.803 178.665 176.870 -0.014 0.000 1.149 17 L CA 1.548 56.354 54.840 -0.057 0.000 0.816 17 L CB -0.440 41.667 42.059 0.082 0.000 0.932 17 L HN 0.385 nan 8.230 nan 0.000 0.449 18 K N -1.046 119.321 120.400 -0.055 0.000 2.477 18 K HA 0.255 4.575 4.320 -0.000 0.000 0.208 18 K C 1.640 178.217 176.600 -0.038 0.000 1.117 18 K CA 0.345 56.617 56.287 -0.025 0.000 1.039 18 K CB 0.751 33.240 32.500 -0.017 0.000 0.937 18 K HN 0.053 nan 8.250 nan 0.000 0.570 19 A N 1.557 124.335 122.820 -0.070 0.000 2.216 19 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 19 A C -0.370 177.194 177.584 -0.034 0.000 1.160 19 A CA 0.637 52.636 52.037 -0.065 0.000 0.725 19 A CB -0.529 18.410 19.000 -0.101 0.000 0.784 19 A HN 0.364 nan 8.150 nan 0.000 0.472 20 D N -0.932 119.459 120.400 -0.015 0.000 3.323 20 D HA 0.134 4.774 4.640 -0.000 0.000 0.198 20 D C 0.489 176.789 176.300 -0.000 0.000 1.187 20 D CA 1.835 55.837 54.000 0.003 0.000 0.932 20 D CB -0.972 39.831 40.800 0.004 0.000 0.814 20 D HN 0.933 nan 8.370 nan 0.000 0.397 21 G N -0.506 108.298 108.800 0.007 0.000 2.333 21 G HA2 0.596 4.556 3.960 -0.000 0.000 0.288 21 G HA3 0.596 4.556 3.960 -0.000 0.000 0.288 21 G C -1.509 173.400 174.900 0.016 0.000 1.286 21 G CA -0.252 44.851 45.100 0.006 0.000 0.865 21 G HN 0.715 nan 8.290 nan 0.000 0.506 22 A N 0.145 122.973 122.820 0.013 0.000 2.276 22 A HA 0.693 5.013 4.320 -0.000 0.000 0.300 22 A C -0.310 177.284 177.584 0.016 0.000 1.235 22 A CA -0.286 51.764 52.037 0.021 0.000 0.867 22 A CB 0.024 19.034 19.000 0.016 0.000 1.137 22 A HN 0.769 nan 8.150 nan 0.000 0.527 23 I N 3.750 124.344 120.570 0.041 0.000 2.447 23 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 23 I C -0.802 175.366 176.117 0.085 0.000 1.023 23 I CA -0.615 60.696 61.300 0.019 0.000 1.083 23 I CB 1.361 39.330 38.000 -0.051 0.000 1.245 23 I HN 0.569 nan 8.210 nan 0.000 0.434 24 L N 8.303 129.548 121.223 0.036 0.000 2.257 24 L HA 0.505 4.845 4.340 -0.000 0.000 0.290 24 L C -0.587 176.312 176.870 0.049 0.000 1.044 24 L CA -0.153 54.730 54.840 0.071 0.000 0.810 24 L CB 1.242 43.314 42.059 0.022 0.000 1.193 24 L HN 0.312 nan 8.230 nan 0.000 0.425 25 V N 4.301 124.297 119.914 0.136 0.000 2.427 25 V HA 0.373 4.492 4.120 -0.000 0.000 0.286 25 V C -0.587 175.532 176.094 0.042 0.000 1.034 25 V CA -0.593 61.726 62.300 0.032 0.000 0.893 25 V CB 1.623 33.489 31.823 0.071 0.000 0.982 25 V HN 0.783 nan 8.190 nan 0.000 0.452 26 D N 3.785 124.150 120.400 -0.057 0.000 2.441 26 D HA 0.387 5.027 4.640 -0.000 0.000 0.231 26 D C -0.887 175.462 176.300 0.083 0.000 1.073 26 D CA -0.348 53.684 54.000 0.053 0.000 0.850 26 D CB 0.658 41.465 40.800 0.011 0.000 1.062 26 D HN 0.234 nan 8.370 nan 0.000 0.524 27 F N 5.035 125.106 119.950 0.202 0.000 2.421 27 F HA 0.398 4.924 4.527 -0.000 0.000 0.358 27 F C 0.233 176.150 175.800 0.194 0.000 1.115 27 F CA -0.467 57.636 58.000 0.172 0.000 1.160 27 F CB 0.445 39.497 39.000 0.087 0.000 1.123 27 F HN 0.305 nan 8.300 nan 0.000 0.508 28 W N 2.008 123.333 121.300 0.042 0.000 3.040 28 W HA 0.906 5.566 4.660 -0.000 0.000 0.344 28 W C -1.885 174.532 176.519 -0.169 0.000 1.201 28 W CA -2.123 55.177 57.345 -0.075 0.000 1.119 28 W CB 1.364 30.772 29.460 -0.087 0.000 1.478 28 W HN 0.613 nan 8.180 nan 0.000 0.586 29 A N 0.378 122.994 122.820 -0.340 0.000 2.520 29 A HA 0.409 4.728 4.320 -0.000 0.000 0.298 29 A C 0.424 177.721 177.584 -0.477 0.000 1.051 29 A CA -0.501 51.074 52.037 -0.769 0.000 0.690 29 A CB 1.663 19.854 19.000 -1.349 0.000 1.281 29 A HN 0.689 nan 8.150 nan 0.000 0.402 30 E N 1.499 121.489 120.200 -0.351 0.000 2.204 30 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 30 E C 0.638 177.251 176.600 0.022 0.000 0.990 30 E CA 1.724 58.147 56.400 0.038 0.000 0.821 30 E CB -0.038 29.733 29.700 0.119 0.000 0.750 30 E HN 0.894 nan 8.360 nan 0.000 0.477 31 W N 0.286 121.638 121.300 0.087 0.000 3.405 31 W HA 0.326 4.985 4.660 -0.000 0.000 0.300 31 W C 0.195 176.757 176.519 0.072 0.000 1.286 31 W CA -0.793 56.591 57.345 0.066 0.000 1.762 31 W CB -0.932 28.549 29.460 0.036 0.000 1.087 31 W HN -0.082 nan 8.180 nan 0.000 0.703 32 C N 2.723 121.969 119.300 -0.089 0.000 2.281 32 C HA 0.628 5.088 4.460 -0.000 0.000 0.325 32 C C 2.054 177.064 174.990 0.035 0.000 1.282 32 C CA 0.423 59.422 59.018 -0.031 0.000 1.640 32 C CB 0.444 28.052 27.740 -0.220 0.000 2.288 32 C HN 0.508 nan 8.230 nan 0.000 0.507 33 G N 6.174 115.016 108.800 0.070 0.000 2.480 33 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 33 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 33 G C -0.741 174.173 174.900 0.024 0.000 1.200 33 G CA 1.194 46.325 45.100 0.051 0.000 0.782 33 G HN 0.644 nan 8.290 nan 0.000 0.554 34 P HA -0.062 nan 4.420 nan 0.000 0.216 34 P C 1.958 179.253 177.300 -0.008 0.000 1.153 34 P CA 1.098 64.201 63.100 0.004 0.000 0.858 34 P CB -0.147 31.558 31.700 0.008 0.000 0.789 35 C N -0.374 118.927 119.300 0.002 0.000 2.413 35 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 35 C C 2.602 177.565 174.990 -0.045 0.000 1.248 35 C CA 0.946 59.969 59.018 0.008 0.000 1.742 35 C CB -1.443 26.349 27.740 0.086 0.000 2.017 35 C HN 0.301 nan 8.230 nan 0.000 0.481 36 K N -0.060 120.327 120.400 -0.022 0.000 2.283 36 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 36 K C 1.961 178.527 176.600 -0.056 0.000 1.048 36 K CA 1.159 57.420 56.287 -0.044 0.000 0.948 36 K CB -0.130 32.369 32.500 -0.001 0.000 0.742 36 K HN 0.477 nan 8.250 nan 0.000 0.458 37 M N 0.263 119.838 119.600 -0.041 0.000 2.098 37 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 37 M C 2.186 178.452 176.300 -0.058 0.000 1.072 37 M CA 1.314 56.590 55.300 -0.040 0.000 1.133 37 M CB -0.082 32.503 32.600 -0.025 0.000 1.344 37 M HN 0.150 nan 8.290 nan 0.000 0.414 38 I N 0.348 120.877 120.570 -0.067 0.000 3.291 38 I HA -0.117 4.052 4.170 -0.000 0.000 0.279 38 I C 2.208 178.256 176.117 -0.115 0.000 1.294 38 I CA 0.269 61.522 61.300 -0.080 0.000 1.428 38 I CB -0.051 37.905 38.000 -0.073 0.000 1.070 38 I HN 0.204 nan 8.210 nan 0.000 0.478 39 A N 2.116 124.846 122.820 -0.150 0.000 1.851 39 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 39 A C -0.098 177.395 177.584 -0.152 0.000 1.195 39 A CA 1.792 53.702 52.037 -0.211 0.000 0.622 39 A CB -2.034 16.809 19.000 -0.262 0.000 0.831 39 A HN 0.337 nan 8.150 nan 0.000 0.444 40 P HA -0.143 nan 4.420 nan 0.000 0.216 40 P C 1.305 178.564 177.300 -0.069 0.000 1.150 40 P CA 0.903 63.956 63.100 -0.079 0.000 0.837 40 P CB -0.100 31.566 31.700 -0.058 0.000 0.786 41 I N -1.231 119.297 120.570 -0.069 0.000 2.226 41 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 41 I C 2.245 178.321 176.117 -0.069 0.000 1.100 41 I CA 1.553 62.818 61.300 -0.058 0.000 1.374 41 I CB -1.519 36.447 38.000 -0.057 0.000 1.057 41 I HN 0.013 nan 8.210 nan 0.000 0.413 42 L N 0.182 121.348 121.223 -0.094 0.000 2.141 42 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 42 L C 2.166 178.981 176.870 -0.092 0.000 1.094 42 L CA 1.069 55.845 54.840 -0.106 0.000 0.763 42 L CB -0.624 41.350 42.059 -0.141 0.000 0.908 42 L HN 0.232 nan 8.230 nan 0.000 0.437 43 D N 0.168 120.517 120.400 -0.085 0.000 2.178 43 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 43 D C 2.006 178.284 176.300 -0.036 0.000 0.980 43 D CA 1.203 55.165 54.000 -0.063 0.000 0.842 43 D CB 0.087 40.852 40.800 -0.057 0.000 0.948 43 D HN 0.492 nan 8.370 nan 0.000 0.472 44 E N 0.172 120.355 120.200 -0.028 0.000 2.086 44 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 44 E C 2.244 178.858 176.600 0.023 0.000 0.975 44 E CA 0.070 56.469 56.400 -0.001 0.000 0.813 44 E CB 0.254 29.955 29.700 0.001 0.000 0.768 44 E HN 0.146 nan 8.360 nan 0.000 0.457 45 I N 1.787 122.355 120.570 -0.004 0.000 2.208 45 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 45 I C 2.522 178.663 176.117 0.041 0.000 1.097 45 I CA 1.152 62.447 61.300 -0.007 0.000 1.363 45 I CB -1.475 36.438 38.000 -0.146 0.000 1.051 45 I HN 0.029 nan 8.210 nan 0.000 0.413 46 A N 2.102 124.918 122.820 -0.006 0.000 1.852 46 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 46 A C 2.012 179.623 177.584 0.045 0.000 1.215 46 A CA 2.632 54.670 52.037 0.001 0.000 0.641 46 A CB -1.144 17.835 19.000 -0.036 0.000 0.838 46 A HN 0.619 nan 8.150 nan 0.000 0.450 47 D N -0.651 119.769 120.400 0.034 0.000 2.219 47 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 47 D C 1.583 177.917 176.300 0.056 0.000 0.970 47 D CA 1.394 55.414 54.000 0.034 0.000 0.851 47 D CB -0.652 40.157 40.800 0.016 0.000 0.943 47 D HN 0.710 nan 8.370 nan 0.000 0.488 48 E N -0.612 119.650 120.200 0.103 0.000 2.150 48 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 48 E C 0.845 177.493 176.600 0.080 0.000 0.985 48 E CA 0.763 57.229 56.400 0.110 0.000 0.814 48 E CB -0.042 29.773 29.700 0.192 0.000 0.752 48 E HN 0.373 nan 8.360 nan 0.000 0.466 49 Y N 0.480 120.769 120.300 -0.018 0.000 2.485 49 Y HA 0.134 4.684 4.550 -0.000 0.000 0.260 49 Y C 0.437 176.324 175.900 -0.022 0.000 1.173 49 Y CA -0.263 57.825 58.100 -0.019 0.000 1.252 49 Y CB 0.201 38.650 38.460 -0.018 0.000 1.123 49 Y HN -0.077 nan 8.280 nan 0.000 0.524 50 Q N 0.714 120.566 119.800 0.087 0.000 2.282 50 Q HA 0.262 4.602 4.340 -0.000 0.000 0.276 50 Q C 0.963 176.970 176.000 0.011 0.000 1.198 50 Q CA 1.269 57.094 55.803 0.038 0.000 0.943 50 Q CB -0.357 28.392 28.738 0.018 0.000 1.275 50 Q HN 0.724 nan 8.270 nan 0.000 0.424 51 G N 3.627 112.435 108.800 0.014 0.000 3.288 51 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.195 51 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.195 51 G C 0.460 175.362 174.900 0.003 0.000 1.093 51 G CA 0.109 45.208 45.100 -0.003 0.000 0.852 51 G HN 0.609 nan 8.290 nan 0.000 0.453 52 K N -0.319 120.093 120.400 0.021 0.000 2.374 52 K HA 0.738 5.058 4.320 -0.000 0.000 0.202 52 K C 0.109 176.756 176.600 0.078 0.000 1.040 52 K CA -0.124 56.184 56.287 0.034 0.000 1.085 52 K CB 1.259 33.766 32.500 0.012 0.000 0.873 52 K HN 0.601 nan 8.250 nan 0.000 0.539 53 L N 0.029 121.305 121.223 0.088 0.000 2.724 53 L HA 0.361 4.701 4.340 -0.000 0.000 0.258 53 L C -2.066 174.825 176.870 0.035 0.000 0.967 53 L CA -0.057 54.826 54.840 0.072 0.000 0.891 53 L CB 2.411 44.538 42.059 0.114 0.000 1.456 53 L HN 0.065 nan 8.230 nan 0.000 0.416 54 T N 2.188 116.741 114.554 -0.002 0.000 2.824 54 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 54 T C -1.078 173.588 174.700 -0.056 0.000 0.993 54 T CA -0.436 61.644 62.100 -0.033 0.000 0.967 54 T CB 1.698 70.534 68.868 -0.053 0.000 0.960 54 T HN 0.372 nan 8.240 nan 0.000 0.441 55 V N 2.887 122.756 119.914 -0.075 0.000 2.350 55 V HA 0.749 4.869 4.120 -0.000 0.000 0.276 55 V C 0.196 176.204 176.094 -0.143 0.000 1.028 55 V CA -0.649 61.591 62.300 -0.099 0.000 0.860 55 V CB 0.826 32.587 31.823 -0.103 0.000 0.990 55 V HN 1.090 nan 8.190 nan 0.000 0.453 56 A N 5.675 128.407 122.820 -0.146 0.000 2.365 56 A HA 0.883 5.203 4.320 -0.000 0.000 0.318 56 A C -0.494 176.998 177.584 -0.155 0.000 1.091 56 A CA -0.837 51.091 52.037 -0.182 0.000 0.763 56 A CB 1.419 20.294 19.000 -0.209 0.000 1.248 56 A HN 0.763 nan 8.150 nan 0.000 0.442 57 K N 0.542 120.867 120.400 -0.126 0.000 2.371 57 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 57 K C -1.843 174.845 176.600 0.147 0.000 0.934 57 K CA -0.616 55.690 56.287 0.031 0.000 0.798 57 K CB 2.494 35.026 32.500 0.053 0.000 1.204 57 K HN 0.464 nan 8.250 nan 0.000 0.427 58 L N 2.858 124.166 121.223 0.142 0.000 2.406 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 58 L C -1.051 175.723 176.870 -0.161 0.000 0.982 58 L CA -0.465 54.380 54.840 0.009 0.000 0.843 58 L CB 1.418 43.377 42.059 -0.166 0.000 1.225 58 L HN 0.557 nan 8.230 nan 0.000 0.412 59 N N 5.123 123.618 118.700 -0.342 0.000 2.431 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 59 N C 1.304 176.572 175.510 -0.403 0.000 1.184 59 N CA -0.002 52.516 53.050 -0.886 0.000 0.943 59 N CB 0.809 38.791 38.487 -0.843 0.000 1.080 59 N HN 0.839 nan 8.380 nan 0.000 0.477 60 I N 0.197 120.572 120.570 -0.324 0.000 2.756 60 I HA -0.082 4.088 4.170 -0.000 0.000 0.262 60 I C 0.545 176.626 176.117 -0.060 0.000 1.225 60 I CA 0.885 62.133 61.300 -0.086 0.000 1.472 60 I CB 0.025 38.028 38.000 0.005 0.000 1.094 60 I HN 0.195 nan 8.210 nan 0.000 0.454 61 D N 1.391 121.722 120.400 -0.115 0.000 2.137 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 61 D C 2.292 178.572 176.300 -0.034 0.000 0.970 61 D CA 1.227 55.217 54.000 -0.018 0.000 0.837 61 D CB -0.083 40.731 40.800 0.022 0.000 0.981 61 D HN 0.545 nan 8.370 nan 0.000 0.475 62 Q N -0.118 119.633 119.800 -0.082 0.000 2.245 62 Q HA 0.083 4.423 4.340 -0.000 0.000 0.201 62 Q C -0.061 175.925 176.000 -0.023 0.000 0.955 62 Q CA 0.589 56.364 55.803 -0.048 0.000 0.870 62 Q CB 0.374 29.076 28.738 -0.060 0.000 0.945 62 Q HN 0.129 nan 8.270 nan 0.000 0.461 63 N N 1.116 119.800 118.700 -0.027 0.000 2.804 63 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 63 N C -2.338 173.182 175.510 0.017 0.000 1.250 63 N CA -0.949 52.105 53.050 0.005 0.000 0.820 63 N CB 1.466 39.967 38.487 0.022 0.000 1.156 63 N HN 0.084 nan 8.380 nan 0.000 0.512 64 P HA 0.059 nan 4.420 nan 0.000 0.245 64 P C 1.046 178.355 177.300 0.015 0.000 1.212 64 P CA 0.459 63.571 63.100 0.021 0.000 0.774 64 P CB 0.406 32.116 31.700 0.017 0.000 0.999 65 G N -0.445 108.361 108.800 0.009 0.000 2.796 65 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.210 65 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.210 65 G C 1.223 176.108 174.900 -0.025 0.000 1.146 65 G CA 0.492 45.588 45.100 -0.007 0.000 0.779 65 G HN 0.165 nan 8.290 nan 0.000 0.535 66 T N 1.501 116.045 114.554 -0.017 0.000 2.814 66 T HA 0.175 4.525 4.350 -0.000 0.000 0.254 66 T C 2.866 177.600 174.700 0.056 0.000 1.037 66 T CA 1.057 63.123 62.100 -0.056 0.000 1.143 66 T CB -0.290 68.459 68.868 -0.198 0.000 0.866 66 T HN 0.266 nan 8.240 nan 0.000 0.431 67 A N 2.461 125.341 122.820 0.100 0.000 1.892 67 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 67 A C 0.108 177.648 177.584 -0.074 0.000 1.188 67 A CA 1.566 53.560 52.037 -0.072 0.000 0.631 67 A CB -1.734 17.236 19.000 -0.050 0.000 0.822 67 A HN 0.367 nan 8.150 nan 0.000 0.447 68 P HA -0.167 nan 4.420 nan 0.000 0.217 68 P C 0.956 178.190 177.300 -0.110 0.000 1.148 68 P CA 1.523 64.584 63.100 -0.065 0.000 0.828 68 P CB -0.097 31.574 31.700 -0.047 0.000 0.783 69 K N -2.192 118.107 120.400 -0.169 0.000 2.442 69 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 69 K C 0.721 177.003 176.600 -0.530 0.000 1.042 69 K CA 0.994 57.080 56.287 -0.335 0.000 0.958 69 K CB -0.261 31.985 32.500 -0.423 0.000 0.766 69 K HN 0.314 nan 8.250 nan 0.000 0.474 70 Y N -0.480 119.749 120.300 -0.119 0.000 2.531 70 Y HA 0.214 4.764 4.550 -0.000 0.000 0.249 70 Y C 1.133 176.949 175.900 -0.139 0.000 1.168 70 Y CA -0.208 57.817 58.100 -0.125 0.000 1.226 70 Y CB 1.028 39.373 38.460 -0.191 0.000 1.177 70 Y HN 0.122 nan 8.280 nan 0.000 0.527 71 G N 1.111 109.887 108.800 -0.040 0.000 2.249 71 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 71 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 71 G C 0.089 174.959 174.900 -0.050 0.000 1.036 71 G CA -0.081 44.995 45.100 -0.041 0.000 0.824 71 G HN 0.169 nan 8.290 nan 0.000 0.504 72 I N -0.362 120.154 120.570 -0.089 0.000 2.906 72 I HA 0.025 4.195 4.170 -0.000 0.000 0.302 72 I C 1.481 177.572 176.117 -0.042 0.000 1.220 72 I CA 0.823 62.061 61.300 -0.104 0.000 1.441 72 I CB 0.701 38.608 38.000 -0.155 0.000 1.336 72 I HN 0.214 nan 8.210 nan 0.000 0.565 73 R N 3.350 123.836 120.500 -0.024 0.000 2.517 73 R HA 0.315 4.655 4.340 -0.000 0.000 0.265 73 R C 0.210 176.520 176.300 0.017 0.000 0.921 73 R CA 0.187 56.286 56.100 -0.001 0.000 1.054 73 R CB 1.292 31.589 30.300 -0.004 0.000 1.340 73 R HN 0.836 nan 8.270 nan 0.000 0.551 74 G N 0.740 109.549 108.800 0.015 0.000 2.646 74 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 74 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 74 G C -1.193 173.724 174.900 0.029 0.000 1.445 74 G CA -0.633 44.486 45.100 0.031 0.000 0.814 74 G HN 0.069 nan 8.290 nan 0.000 0.495 75 I N -1.664 118.927 120.570 0.035 0.000 2.969 75 I HA 0.757 4.927 4.170 -0.000 0.000 0.307 75 I C -2.627 173.506 176.117 0.027 0.000 1.149 75 I CA -2.881 58.441 61.300 0.036 0.000 1.008 75 I CB 2.809 40.815 38.000 0.009 0.000 1.232 75 I HN 0.310 nan 8.210 nan 0.000 0.435 76 P HA 0.202 nan 4.420 nan 0.000 0.279 76 P C -0.666 176.686 177.300 0.086 0.000 1.239 76 P CA 0.057 63.209 63.100 0.087 0.000 0.789 76 P CB 1.233 32.977 31.700 0.074 0.000 0.933 77 T N 3.845 118.496 114.554 0.161 0.000 2.767 77 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 77 T C 0.116 174.957 174.700 0.234 0.000 0.973 77 T CA -0.380 61.807 62.100 0.145 0.000 0.996 77 T CB 0.263 69.185 68.868 0.090 0.000 0.927 77 T HN 0.217 nan 8.240 nan 0.000 0.456 78 L N 4.543 125.839 121.223 0.121 0.000 2.276 78 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 78 L C -0.958 176.012 176.870 0.165 0.000 1.024 78 L CA -0.913 54.008 54.840 0.135 0.000 0.826 78 L CB 0.845 42.920 42.059 0.026 0.000 1.211 78 L HN 0.286 nan 8.230 nan 0.000 0.422 79 L N 4.692 126.059 121.223 0.240 0.000 2.325 79 L HA 0.462 4.801 4.340 -0.000 0.000 0.281 79 L C -0.400 176.560 176.870 0.149 0.000 1.004 79 L CA -0.092 54.825 54.840 0.129 0.000 0.823 79 L CB 1.816 43.931 42.059 0.093 0.000 1.236 79 L HN 0.474 nan 8.230 nan 0.000 0.415 80 L N 4.381 125.635 121.223 0.053 0.000 2.264 80 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 80 L C -0.914 175.943 176.870 -0.022 0.000 1.039 80 L CA -0.294 54.587 54.840 0.068 0.000 0.829 80 L CB 0.204 42.257 42.059 -0.009 0.000 1.211 80 L HN 0.342 nan 8.230 nan 0.000 0.427 81 F N 4.139 124.093 119.950 0.007 0.000 2.370 81 F HA 0.521 5.047 4.527 -0.000 0.000 0.324 81 F C 0.183 175.980 175.800 -0.005 0.000 1.116 81 F CA -0.411 57.596 58.000 0.012 0.000 1.123 81 F CB 1.138 40.141 39.000 0.003 0.000 1.238 81 F HN 0.275 nan 8.300 nan 0.000 0.536 82 K N 1.946 122.463 120.400 0.195 0.000 2.615 82 K HA 0.299 4.619 4.320 -0.000 0.000 0.249 82 K C -0.926 175.739 176.600 0.108 0.000 0.977 82 K CA -0.566 55.783 56.287 0.104 0.000 0.833 82 K CB 0.311 32.839 32.500 0.046 0.000 1.208 82 K HN 0.522 nan 8.250 nan 0.000 0.443 83 N N 3.385 122.136 118.700 0.085 0.000 2.714 83 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 83 N C 0.358 175.934 175.510 0.109 0.000 1.024 83 N CA 1.584 54.678 53.050 0.073 0.000 0.726 83 N CB -1.128 37.392 38.487 0.055 0.000 0.908 83 N HN 1.164 nan 8.380 nan 0.000 0.542 84 G N -0.696 108.189 108.800 0.142 0.000 2.166 84 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 84 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 84 G C -0.178 174.921 174.900 0.333 0.000 0.986 84 G CA 1.098 46.318 45.100 0.200 0.000 0.683 84 G HN 0.654 nan 8.290 nan 0.000 0.527 85 E N -1.092 119.303 120.200 0.326 0.000 2.340 85 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 85 E C -0.371 176.291 176.600 0.102 0.000 0.891 85 E CA -1.174 55.380 56.400 0.257 0.000 0.757 85 E CB 2.558 32.340 29.700 0.137 0.000 1.231 85 E HN 0.053 nan 8.360 nan 0.000 0.439 86 V N 1.999 121.854 119.914 -0.098 0.000 2.479 86 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 86 V C 0.769 176.775 176.094 -0.148 0.000 1.031 86 V CA 0.694 62.771 62.300 -0.371 0.000 1.038 86 V CB 0.712 32.322 31.823 -0.356 0.000 0.981 86 V HN 0.929 nan 8.190 nan 0.000 0.478 87 A N 4.146 126.885 122.820 -0.136 0.000 2.197 87 A HA 0.788 5.108 4.320 -0.000 0.000 0.210 87 A C 0.868 178.415 177.584 -0.063 0.000 1.180 87 A CA 0.715 52.709 52.037 -0.071 0.000 0.846 87 A CB 0.282 19.247 19.000 -0.058 0.000 0.884 87 A HN 1.351 nan 8.150 nan 0.000 0.487 88 A N -1.752 121.035 122.820 -0.054 0.000 2.590 88 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 88 A C -0.554 177.141 177.584 0.185 0.000 1.050 88 A CA 0.372 52.445 52.037 0.060 0.000 0.697 88 A CB 0.190 19.178 19.000 -0.019 0.000 1.277 88 A HN 0.837 nan 8.150 nan 0.000 0.411 89 T N 0.246 114.938 114.554 0.230 0.000 2.903 89 T HA 0.794 5.144 4.350 -0.000 0.000 0.299 89 T C -1.343 173.358 174.700 0.002 0.000 1.093 89 T CA -0.417 61.765 62.100 0.137 0.000 1.002 89 T CB 1.536 70.418 68.868 0.024 0.000 1.127 89 T HN 0.847 nan 8.240 nan 0.000 0.488 90 K N 2.095 122.407 120.400 -0.147 0.000 2.525 90 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 90 K C -1.667 174.834 176.600 -0.165 0.000 0.934 90 K CA -0.563 55.546 56.287 -0.297 0.000 0.802 90 K CB 2.251 34.298 32.500 -0.755 0.000 1.295 90 K HN 0.532 nan 8.250 nan 0.000 0.433 91 V N 2.499 122.341 119.914 -0.120 0.000 2.495 91 V HA 0.948 5.068 4.120 -0.000 0.000 0.298 91 V C 0.191 176.245 176.094 -0.066 0.000 1.031 91 V CA 0.037 62.298 62.300 -0.064 0.000 0.871 91 V CB 1.120 32.922 31.823 -0.035 0.000 0.988 91 V HN 0.917 nan 8.190 nan 0.000 0.432 92 G N 3.386 112.160 108.800 -0.044 0.000 2.459 92 G HA2 0.402 4.362 3.960 -0.000 0.000 0.685 92 G HA3 0.402 4.362 3.960 -0.000 0.000 0.685 92 G C -0.425 174.446 174.900 -0.049 0.000 1.303 92 G CA -0.390 44.686 45.100 -0.040 0.000 0.907 92 G HN 1.493 nan 8.290 nan 0.000 0.632 93 A N 1.045 123.843 122.820 -0.037 0.000 2.671 93 A HA 0.618 4.938 4.320 -0.000 0.000 0.306 93 A C 0.844 178.399 177.584 -0.049 0.000 1.473 93 A CA -0.067 51.946 52.037 -0.041 0.000 1.155 93 A CB -0.539 18.444 19.000 -0.028 0.000 1.123 93 A HN 0.995 nan 8.150 nan 0.000 0.545 94 L N 2.411 123.595 121.223 -0.065 0.000 2.395 94 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 94 L C 1.219 178.061 176.870 -0.046 0.000 1.133 94 L CA -0.527 54.274 54.840 -0.064 0.000 0.812 94 L CB 1.146 43.149 42.059 -0.093 0.000 1.125 94 L HN 0.783 nan 8.230 nan 0.000 0.452 95 S N 0.989 116.670 115.700 -0.033 0.000 2.608 95 S HA 0.062 4.532 4.470 -0.000 0.000 0.261 95 S C 0.898 175.487 174.600 -0.019 0.000 1.314 95 S CA -0.494 57.693 58.200 -0.022 0.000 0.992 95 S CB 1.138 64.330 63.200 -0.013 0.000 0.935 95 S HN 0.740 nan 8.310 nan 0.000 0.564 96 K N 1.010 121.403 120.400 -0.012 0.000 2.103 96 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 96 K C 2.125 178.732 176.600 0.012 0.000 1.048 96 K CA 1.454 57.738 56.287 -0.005 0.000 0.930 96 K CB -1.200 31.302 32.500 0.002 0.000 0.716 96 K HN 0.819 nan 8.250 nan 0.000 0.444 97 G N 0.762 109.570 108.800 0.015 0.000 2.459 97 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 97 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 97 G C 1.296 176.216 174.900 0.033 0.000 1.183 97 G CA 0.876 45.992 45.100 0.027 0.000 0.776 97 G HN 0.429 nan 8.290 nan 0.000 0.552 98 Q N -0.303 119.508 119.800 0.018 0.000 2.124 98 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 98 Q C 2.608 178.635 176.000 0.045 0.000 0.977 98 Q CA 0.732 56.548 55.803 0.022 0.000 0.850 98 Q CB -0.260 28.472 28.738 -0.010 0.000 0.901 98 Q HN 0.412 nan 8.270 nan 0.000 0.429 99 L N 0.802 122.038 121.223 0.022 0.000 2.017 99 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 99 L C 2.209 179.115 176.870 0.060 0.000 1.073 99 L CA 1.447 56.310 54.840 0.038 0.000 0.745 99 L CB -0.195 41.850 42.059 -0.023 0.000 0.894 99 L HN 0.211 nan 8.230 nan 0.000 0.432 100 K N -0.349 120.076 120.400 0.042 0.000 2.113 100 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 100 K C 1.856 178.533 176.600 0.129 0.000 1.047 100 K CA 1.640 57.985 56.287 0.097 0.000 0.928 100 K CB -0.125 32.464 32.500 0.148 0.000 0.716 100 K HN 0.463 nan 8.250 nan 0.000 0.446 101 E N 0.198 120.466 120.200 0.113 0.000 2.031 101 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 101 E C 1.904 178.588 176.600 0.141 0.000 0.994 101 E CA 1.093 57.560 56.400 0.113 0.000 0.800 101 E CB -0.242 29.517 29.700 0.098 0.000 0.752 101 E HN 0.199 nan 8.360 nan 0.000 0.447 102 F N 1.804 121.750 119.950 -0.006 0.000 2.091 102 F HA -0.232 4.294 4.527 -0.000 0.000 0.299 102 F C 1.958 177.750 175.800 -0.014 0.000 1.103 102 F CA 1.446 59.437 58.000 -0.016 0.000 1.228 102 F CB -0.253 38.727 39.000 -0.033 0.000 0.984 102 F HN -0.078 nan 8.300 nan 0.000 0.477 103 L N -0.376 120.825 121.223 -0.036 0.000 2.023 103 L HA -0.199 4.141 4.340 -0.000 0.000 0.205 103 L C 2.300 179.164 176.870 -0.011 0.000 1.073 103 L CA 1.473 56.231 54.840 -0.135 0.000 0.745 103 L CB -0.907 41.019 42.059 -0.222 0.000 0.900 103 L HN 0.054 nan 8.230 nan 0.000 0.435 104 D N 0.497 120.959 120.400 0.104 0.000 2.123 104 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 104 D C 2.180 178.489 176.300 0.015 0.000 0.992 104 D CA 1.601 55.662 54.000 0.102 0.000 0.833 104 D CB -0.037 40.829 40.800 0.108 0.000 0.954 104 D HN 0.337 nan 8.370 nan 0.000 0.455 105 A N 0.886 123.698 122.820 -0.014 0.000 2.015 105 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 105 A C 1.869 179.396 177.584 -0.096 0.000 1.163 105 A CA 1.031 53.045 52.037 -0.038 0.000 0.646 105 A CB -0.173 18.819 19.000 -0.013 0.000 0.806 105 A HN 0.134 nan 8.150 nan 0.000 0.448 106 N N -0.972 117.617 118.700 -0.185 0.000 2.299 106 N HA 0.165 4.905 4.740 -0.000 0.000 0.187 106 N C -0.273 175.156 175.510 -0.135 0.000 1.099 106 N CA 0.138 53.053 53.050 -0.224 0.000 0.867 106 N CB 0.298 38.508 38.487 -0.463 0.000 0.974 106 N HN 0.235 nan 8.380 nan 0.000 0.477 107 L N 0.000 121.176 121.223 -0.078 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 107 L CB 0.000 42.075 42.059 0.027 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502