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 2gmq_1_B DATA FIRST_RESID 14 DATA SEQUENCE KEIAIQEKDL TLQWRGNTGK LVKVRLKNTR AXEXWYNKQI TEENIQEITT DATA SEQUENCE LNIIKNGKSL ALEVYPEKSI YVKPXXGRIN VPVFFIKTPI NRGVFEEIFG 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.592 176.600 -0.013 0.000 0.988 14 K CA 0.000 56.290 56.287 0.004 0.000 0.838 14 K CB 0.000 32.511 32.500 0.019 0.000 1.064 15 E N 5.017 125.204 120.200 -0.021 0.000 2.199 15 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 15 E C -1.474 175.098 176.600 -0.047 0.000 0.899 15 E CA -0.876 55.498 56.400 -0.043 0.000 0.772 15 E CB 1.578 31.258 29.700 -0.033 0.000 1.155 15 E HN 0.557 nan 8.360 nan 0.000 0.408 16 I N 3.042 123.562 120.570 -0.083 0.000 2.498 16 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 16 I C -1.058 175.007 176.117 -0.086 0.000 1.032 16 I CA -0.652 60.604 61.300 -0.073 0.000 1.073 16 I CB 1.506 39.461 38.000 -0.075 0.000 1.251 16 I HN 0.694 nan 8.210 nan 0.000 0.426 17 A N 8.188 130.978 122.820 -0.050 0.000 2.331 17 A HA 0.765 5.085 4.320 -0.000 0.000 0.283 17 A C -0.733 176.825 177.584 -0.044 0.000 1.142 17 A CA -0.310 51.702 52.037 -0.042 0.000 0.812 17 A CB 0.383 19.372 19.000 -0.018 0.000 1.074 17 A HN 0.675 nan 8.150 nan 0.000 0.497 18 I N 2.085 122.624 120.570 -0.052 0.000 2.534 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 18 I C -0.110 175.980 176.117 -0.043 0.000 1.077 18 I CA -0.651 60.624 61.300 -0.041 0.000 1.051 18 I CB 2.227 40.195 38.000 -0.053 0.000 1.234 18 I HN 0.887 nan 8.210 nan 0.000 0.425 19 Q N 5.192 124.971 119.800 -0.035 0.000 2.330 19 Q HA 0.052 4.392 4.340 -0.000 0.000 0.279 19 Q C 0.729 176.688 176.000 -0.069 0.000 1.024 19 Q CA -0.213 55.557 55.803 -0.054 0.000 0.900 19 Q CB 1.511 30.227 28.738 -0.036 0.000 1.221 19 Q HN 0.611 nan 8.270 nan 0.000 0.396 20 E N 3.344 123.469 120.200 -0.125 0.000 2.130 20 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 20 E C 1.327 177.898 176.600 -0.048 0.000 0.998 20 E CA 2.041 58.374 56.400 -0.110 0.000 0.806 20 E CB 0.096 29.651 29.700 -0.240 0.000 0.738 20 E HN 0.818 nan 8.360 nan 0.000 0.459 21 K N -0.222 120.152 120.400 -0.043 0.000 2.515 21 K HA -0.076 4.244 4.320 -0.000 0.000 0.196 21 K C 0.829 177.424 176.600 -0.008 0.000 1.038 21 K CA 1.288 57.565 56.287 -0.015 0.000 0.967 21 K CB 0.174 32.668 32.500 -0.010 0.000 0.780 21 K HN -0.105 nan 8.250 nan 0.000 0.483 22 D N 0.881 121.274 120.400 -0.012 0.000 2.328 22 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 22 D C -0.194 176.101 176.300 -0.007 0.000 1.072 22 D CA 0.256 54.254 54.000 -0.003 0.000 0.850 22 D CB 0.240 41.044 40.800 0.006 0.000 0.922 22 D HN 0.209 nan 8.370 nan 0.000 0.516 23 L N -0.120 121.092 121.223 -0.018 0.000 2.362 23 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 23 L C -0.014 176.829 176.870 -0.044 0.000 1.002 23 L CA -0.597 54.222 54.840 -0.035 0.000 0.818 23 L CB 2.378 44.408 42.059 -0.048 0.000 1.298 23 L HN -0.359 nan 8.230 nan 0.000 0.420 24 T N 3.524 118.038 114.554 -0.066 0.000 2.743 24 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 24 T C -0.289 174.326 174.700 -0.141 0.000 0.972 24 T CA -0.393 61.663 62.100 -0.073 0.000 0.967 24 T CB 0.701 69.530 68.868 -0.065 0.000 0.926 24 T HN 0.127 nan 8.240 nan 0.000 0.459 25 L N 3.398 124.520 121.223 -0.168 0.000 2.289 25 L HA 0.454 4.793 4.340 -0.000 0.000 0.285 25 L C 0.439 177.071 176.870 -0.397 0.000 1.049 25 L CA -0.238 54.370 54.840 -0.387 0.000 0.804 25 L CB 1.345 43.074 42.059 -0.550 0.000 1.195 25 L HN 0.548 nan 8.230 nan 0.000 0.428 26 Q N 2.743 122.252 119.800 -0.486 0.000 2.372 26 Q HA 0.290 4.630 4.340 -0.000 0.000 0.259 26 Q C -1.801 173.956 176.000 -0.405 0.000 0.993 26 Q CA -0.561 55.059 55.803 -0.305 0.000 0.854 26 Q CB 0.724 29.337 28.738 -0.208 0.000 1.231 26 Q HN 0.566 nan 8.270 nan 0.000 0.462 27 W N 4.077 125.331 121.300 -0.077 0.000 2.391 27 W HA 0.352 5.013 4.660 0.001 0.000 0.311 27 W C 0.055 176.557 176.519 -0.028 0.000 1.087 27 W CA -0.987 56.321 57.345 -0.061 0.000 1.209 27 W CB 0.845 30.262 29.460 -0.070 0.000 1.273 27 W HN 0.544 nan 8.180 nan 0.000 0.482 28 R N 1.807 122.431 120.500 0.207 0.000 2.480 28 R HA 0.380 4.720 4.340 -0.000 0.000 0.303 28 R C 1.020 177.397 176.300 0.128 0.000 0.985 28 R CA 0.661 56.840 56.100 0.131 0.000 1.051 28 R CB -0.133 30.232 30.300 0.108 0.000 0.935 28 R HN 0.926 nan 8.270 nan 0.000 0.410 29 G N 2.734 111.590 108.800 0.093 0.000 2.155 29 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.257 29 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.257 29 G C 0.429 175.372 174.900 0.071 0.000 0.983 29 G CA 0.520 45.663 45.100 0.070 0.000 0.676 29 G HN 1.035 nan 8.290 nan 0.000 0.528 30 N N -2.701 116.068 118.700 0.115 0.000 2.946 30 N HA -0.302 4.438 4.740 -0.000 0.000 0.223 30 N C 1.453 176.973 175.510 0.017 0.000 0.850 30 N CA 2.910 56.026 53.050 0.110 0.000 1.057 30 N CB -1.359 37.155 38.487 0.045 0.000 1.020 30 N HN 1.191 nan 8.380 nan 0.000 0.616 31 T N -4.267 110.292 114.554 0.007 0.000 3.004 31 T HA 0.443 4.793 4.350 -0.000 0.000 0.266 31 T C 1.024 175.704 174.700 -0.033 0.000 0.986 31 T CA 0.221 62.265 62.100 -0.094 0.000 0.902 31 T CB 0.763 69.591 68.868 -0.066 0.000 1.118 31 T HN 0.368 nan 8.240 nan 0.000 0.522 32 G N 1.384 110.243 108.800 0.098 0.000 3.022 32 G HA2 0.438 4.397 3.960 -0.000 0.000 0.157 32 G HA3 0.438 4.397 3.960 -0.000 0.000 0.157 32 G C -0.455 174.613 174.900 0.279 0.000 1.468 32 G CA -0.931 44.250 45.100 0.135 0.000 1.058 32 G HN 0.499 nan 8.290 nan 0.000 0.581 33 K N -0.289 120.253 120.400 0.236 0.000 2.436 33 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 33 K C -0.356 176.398 176.600 0.257 0.000 0.999 33 K CA -0.471 55.964 56.287 0.248 0.000 0.980 33 K CB 0.383 32.971 32.500 0.147 0.000 0.919 33 K HN 0.178 nan 8.250 nan 0.000 0.484 34 L N 6.102 127.390 121.223 0.109 0.000 2.385 34 L HA 0.035 4.375 4.340 -0.000 0.000 0.281 34 L C 0.394 177.129 176.870 -0.225 0.000 1.106 34 L CA 0.410 54.986 54.840 -0.440 0.000 0.856 34 L CB 0.996 42.606 42.059 -0.749 0.000 1.186 34 L HN 0.644 nan 8.230 nan 0.000 0.453 35 V N 4.648 124.433 119.914 -0.215 0.000 2.426 35 V HA 0.106 4.226 4.120 -0.000 0.000 0.242 35 V C 0.709 176.734 176.094 -0.114 0.000 1.036 35 V CA 1.356 63.620 62.300 -0.060 0.000 1.044 35 V CB -0.617 31.202 31.823 -0.007 0.000 0.688 35 V HN 0.920 nan 8.190 nan 0.000 0.462 36 K N 0.221 120.442 120.400 -0.297 0.000 2.579 36 K HA 0.648 4.968 4.320 -0.000 0.000 0.284 36 K C -1.595 174.769 176.600 -0.393 0.000 0.990 36 K CA -0.653 55.377 56.287 -0.428 0.000 0.880 36 K CB 2.668 34.707 32.500 -0.768 0.000 1.488 36 K HN -0.043 nan 8.250 nan 0.000 0.425 37 V N -1.540 118.184 119.914 -0.317 0.000 2.789 37 V HA 0.707 4.826 4.120 -0.000 0.000 0.311 37 V C -1.163 174.833 176.094 -0.164 0.000 1.073 37 V CA -0.861 61.306 62.300 -0.221 0.000 0.921 37 V CB 1.751 33.485 31.823 -0.148 0.000 1.009 37 V HN 0.950 nan 8.190 nan 0.000 0.426 38 R N 4.009 124.420 120.500 -0.149 0.000 2.534 38 R HA 0.634 4.974 4.340 -0.000 0.000 0.301 38 R C -1.103 175.151 176.300 -0.076 0.000 0.961 38 R CA -0.877 55.139 56.100 -0.140 0.000 0.871 38 R CB 1.898 32.108 30.300 -0.151 0.000 1.170 38 R HN 0.982 nan 8.270 nan 0.000 0.446 39 L N 4.564 125.752 121.223 -0.059 0.000 2.499 39 L HA 0.092 4.431 4.340 -0.000 0.000 0.273 39 L C 0.303 177.156 176.870 -0.028 0.000 1.195 39 L CA 0.461 55.289 54.840 -0.021 0.000 0.882 39 L CB 0.581 42.636 42.059 -0.007 0.000 1.133 39 L HN 0.663 nan 8.230 nan 0.000 0.483 40 K N 2.541 122.934 120.400 -0.012 0.000 2.336 40 K HA -0.064 4.256 4.320 -0.000 0.000 0.262 40 K C 0.890 177.492 176.600 0.004 0.000 0.992 40 K CA -0.223 56.059 56.287 -0.008 0.000 0.927 40 K CB 0.432 32.931 32.500 -0.002 0.000 0.956 40 K HN 0.446 nan 8.250 nan 0.000 0.495 41 N N 0.766 119.466 118.700 0.001 0.000 2.043 41 N HA -0.161 4.578 4.740 -0.000 0.000 0.193 41 N C 1.065 176.589 175.510 0.024 0.000 1.037 41 N CA 2.141 55.193 53.050 0.004 0.000 0.851 41 N CB -0.153 38.331 38.487 -0.004 0.000 1.027 41 N HN 0.553 nan 8.380 nan 0.000 0.422 42 T N 0.103 114.675 114.554 0.030 0.000 2.652 42 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 42 T C 1.914 176.657 174.700 0.072 0.000 1.039 42 T CA 1.475 63.605 62.100 0.050 0.000 1.153 42 T CB -0.321 68.572 68.868 0.041 0.000 0.863 42 T HN 0.168 nan 8.240 nan 0.000 0.428 43 R N 2.181 122.716 120.500 0.059 0.000 2.091 43 R HA 0.141 4.481 4.340 -0.000 0.000 0.238 43 R C 1.200 177.558 176.300 0.097 0.000 1.136 43 R CA 1.225 57.368 56.100 0.072 0.000 0.959 43 R CB -1.192 29.139 30.300 0.051 0.000 0.856 43 R HN 0.430 nan 8.270 nan 0.000 0.437 49 Y N 3.067 123.452 120.300 0.142 0.000 2.181 49 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 49 Y C 2.281 178.138 175.900 -0.072 0.000 1.146 49 Y CA 2.643 60.747 58.100 0.006 0.000 1.164 49 Y CB -0.874 37.651 38.460 0.108 0.000 0.982 49 Y HN -0.043 nan 8.280 nan 0.000 0.515 50 N N -0.009 118.775 118.700 0.140 0.000 2.422 50 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 50 N C 0.130 175.641 175.510 0.002 0.000 1.080 50 N CA 0.582 53.671 53.050 0.066 0.000 0.893 50 N CB 0.059 38.596 38.487 0.082 0.000 0.973 50 N HN 0.075 nan 8.380 nan 0.000 0.456 51 K N 0.222 120.595 120.400 -0.044 0.000 3.069 51 K HA -0.264 4.056 4.320 -0.000 0.000 0.267 51 K C 0.940 177.547 176.600 0.013 0.000 1.082 51 K CA 0.499 56.749 56.287 -0.061 0.000 0.782 51 K CB -2.025 30.414 32.500 -0.102 0.000 1.230 51 K HN 0.507 nan 8.250 nan 0.000 0.488 52 Q N 0.025 119.858 119.800 0.055 0.000 2.046 52 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 52 Q C 0.456 176.516 176.000 0.098 0.000 0.975 52 Q CA 1.140 56.985 55.803 0.071 0.000 0.836 52 Q CB 0.305 29.091 28.738 0.080 0.000 0.896 52 Q HN 0.555 nan 8.270 nan 0.000 0.428 53 I N 0.649 121.306 120.570 0.145 0.000 2.545 53 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 53 I C -0.625 175.641 176.117 0.249 0.000 1.040 53 I CA -0.868 60.555 61.300 0.205 0.000 1.068 53 I CB 2.330 40.485 38.000 0.258 0.000 1.251 53 I HN 0.023 nan 8.210 nan 0.000 0.424 54 T N -0.435 114.255 114.554 0.228 0.000 2.896 54 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 54 T C 0.450 175.223 174.700 0.120 0.000 1.108 54 T CA -0.630 61.546 62.100 0.127 0.000 1.004 54 T CB 2.262 71.131 68.868 0.002 0.000 1.159 54 T HN 0.611 nan 8.240 nan 0.000 0.499 55 E N 0.634 120.724 120.200 -0.183 0.000 2.160 55 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 55 E C 1.525 178.128 176.600 0.006 0.000 0.991 55 E CA 1.893 58.197 56.400 -0.158 0.000 0.810 55 E CB -0.272 29.232 29.700 -0.327 0.000 0.742 55 E HN 0.790 nan 8.360 nan 0.000 0.466 56 E N 0.042 120.237 120.200 -0.009 0.000 2.106 56 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 56 E C 1.396 178.023 176.600 0.046 0.000 0.984 56 E CA 1.444 57.851 56.400 0.011 0.000 0.806 56 E CB -0.232 29.460 29.700 -0.012 0.000 0.750 56 E HN 0.453 nan 8.360 nan 0.000 0.458 57 N N 0.142 118.885 118.700 0.073 0.000 2.205 57 N HA 0.021 4.761 4.740 -0.000 0.000 0.201 57 N C 1.313 176.906 175.510 0.138 0.000 1.128 57 N CA -0.040 53.063 53.050 0.089 0.000 0.867 57 N CB -0.178 38.352 38.487 0.073 0.000 0.996 57 N HN 0.232 nan 8.380 nan 0.000 0.503 58 I N 0.475 121.153 120.570 0.181 0.000 2.286 58 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 58 I C 1.463 177.709 176.117 0.215 0.000 1.115 58 I CA 1.322 62.758 61.300 0.227 0.000 1.392 58 I CB 0.103 38.235 38.000 0.219 0.000 1.065 58 I HN 0.183 nan 8.210 nan 0.000 0.418 59 Q N 0.309 120.202 119.800 0.156 0.000 2.482 59 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 59 Q C 1.509 177.585 176.000 0.127 0.000 0.961 59 Q CA 0.633 56.521 55.803 0.142 0.000 0.945 59 Q CB 0.072 28.872 28.738 0.103 0.000 1.012 59 Q HN 0.652 nan 8.270 nan 0.000 0.515 60 E N 0.584 120.854 120.200 0.117 0.000 2.274 60 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 60 E C 0.214 176.868 176.600 0.090 0.000 0.996 60 E CA 0.277 56.731 56.400 0.090 0.000 0.840 60 E CB 0.120 29.863 29.700 0.072 0.000 0.772 60 E HN 0.327 nan 8.360 nan 0.000 0.491 61 I N 2.016 122.663 120.570 0.129 0.000 2.471 61 I HA -0.061 4.109 4.170 -0.000 0.000 0.286 61 I C 1.421 177.580 176.117 0.070 0.000 1.079 61 I CA 0.250 61.601 61.300 0.084 0.000 1.398 61 I CB 1.179 39.241 38.000 0.102 0.000 1.403 61 I HN 0.043 nan 8.210 nan 0.000 0.530 62 T N -0.364 114.199 114.554 0.016 0.000 2.985 62 T HA 0.190 4.540 4.350 -0.000 0.000 0.254 62 T C 0.532 175.206 174.700 -0.043 0.000 1.021 62 T CA 0.001 62.105 62.100 0.006 0.000 0.957 62 T CB 0.260 69.132 68.868 0.007 0.000 1.047 62 T HN 0.517 nan 8.240 nan 0.000 0.511 63 T N 2.390 116.897 114.554 -0.078 0.000 2.952 63 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 63 T C -1.800 172.801 174.700 -0.165 0.000 1.064 63 T CA -0.716 61.323 62.100 -0.102 0.000 1.008 63 T CB 2.253 71.084 68.868 -0.062 0.000 1.078 63 T HN 0.251 nan 8.240 nan 0.000 0.459 64 L N 3.175 124.284 121.223 -0.190 0.000 2.296 64 L HA 0.724 5.063 4.340 -0.000 0.000 0.286 64 L C -0.482 176.328 176.870 -0.100 0.000 1.023 64 L CA -0.495 54.212 54.840 -0.221 0.000 0.812 64 L CB 1.162 43.032 42.059 -0.316 0.000 1.223 64 L HN 0.531 nan 8.230 nan 0.000 0.421 65 N N 5.248 123.904 118.700 -0.074 0.000 2.527 65 N HA 0.253 4.993 4.740 -0.000 0.000 0.236 65 N C -0.832 174.679 175.510 0.002 0.000 0.999 65 N CA -0.344 52.698 53.050 -0.014 0.000 0.935 65 N CB 0.476 38.956 38.487 -0.013 0.000 1.132 65 N HN 0.776 nan 8.380 nan 0.000 0.511 66 I N 4.104 124.706 120.570 0.053 0.000 2.416 66 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 66 I C -0.839 175.297 176.117 0.032 0.000 1.051 66 I CA -0.434 60.883 61.300 0.030 0.000 1.375 66 I CB 0.322 38.364 38.000 0.071 0.000 1.407 66 I HN 0.307 nan 8.210 nan 0.000 0.516 67 I N 7.643 128.173 120.570 -0.068 0.000 2.474 67 I HA 0.555 4.725 4.170 -0.000 0.000 0.294 67 I C -0.327 175.700 176.117 -0.149 0.000 1.005 67 I CA -0.559 60.722 61.300 -0.032 0.000 1.113 67 I CB 1.213 39.205 38.000 -0.014 0.000 1.289 67 I HN 0.661 nan 8.210 nan 0.000 0.436 68 K N 4.753 125.119 120.400 -0.057 0.000 2.610 68 K HA 0.240 4.560 4.320 -0.000 0.000 0.267 68 K C -0.771 175.894 176.600 0.107 0.000 0.943 68 K CA -0.496 55.732 56.287 -0.099 0.000 0.862 68 K CB 0.926 33.158 32.500 -0.447 0.000 1.376 68 K HN 0.469 nan 8.250 nan 0.000 0.412 69 N N 1.886 120.626 118.700 0.067 0.000 2.721 69 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 69 N C 0.476 176.033 175.510 0.079 0.000 1.072 69 N CA 1.919 55.019 53.050 0.083 0.000 0.710 69 N CB -1.405 37.151 38.487 0.114 0.000 0.993 69 N HN 1.106 nan 8.380 nan 0.000 0.547 70 G N -1.636 107.202 108.800 0.064 0.000 2.180 70 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.263 70 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.263 70 G C 0.117 175.052 174.900 0.059 0.000 0.989 70 G CA 1.198 46.327 45.100 0.049 0.000 0.692 70 G HN 0.565 nan 8.290 nan 0.000 0.526 71 K N -0.549 119.921 120.400 0.117 0.000 2.306 71 K HA 0.747 5.067 4.320 -0.000 0.000 0.236 71 K C -0.648 176.081 176.600 0.215 0.000 1.013 71 K CA -0.472 55.878 56.287 0.105 0.000 0.857 71 K CB 2.190 34.697 32.500 0.011 0.000 1.214 71 K HN 0.183 nan 8.250 nan 0.000 0.449 72 S N 1.010 116.787 115.700 0.129 0.000 2.548 72 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 72 S C -2.031 172.628 174.600 0.098 0.000 1.129 72 S CA -0.763 57.526 58.200 0.149 0.000 0.931 72 S CB 0.874 64.113 63.200 0.066 0.000 1.068 72 S HN 0.419 nan 8.310 nan 0.000 0.480 73 L N 4.402 125.735 121.223 0.185 0.000 2.491 73 L HA 0.824 5.164 4.340 -0.000 0.000 0.267 73 L C -0.303 176.633 176.870 0.111 0.000 0.971 73 L CA -0.176 54.735 54.840 0.118 0.000 0.857 73 L CB 1.245 43.411 42.059 0.179 0.000 1.226 73 L HN 0.805 nan 8.230 nan 0.000 0.408 74 A N 6.088 128.938 122.820 0.050 0.000 2.366 74 A HA 0.721 5.041 4.320 -0.000 0.000 0.272 74 A C -0.900 176.698 177.584 0.023 0.000 1.135 74 A CA -0.190 51.862 52.037 0.024 0.000 0.804 74 A CB 0.137 19.138 19.000 0.002 0.000 1.064 74 A HN 0.721 nan 8.150 nan 0.000 0.499 75 L N 2.639 123.863 121.223 0.001 0.000 2.409 75 L HA 0.359 4.698 4.340 -0.000 0.000 0.272 75 L C -0.271 176.564 176.870 -0.059 0.000 0.980 75 L CA -0.834 54.000 54.840 -0.009 0.000 0.826 75 L CB 1.871 43.937 42.059 0.012 0.000 1.268 75 L HN 0.648 nan 8.230 nan 0.000 0.407 76 E N 2.443 122.600 120.200 -0.072 0.000 2.383 76 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 76 E C -0.249 176.263 176.600 -0.146 0.000 1.050 76 E CA -0.078 56.259 56.400 -0.105 0.000 0.896 76 E CB 2.136 31.764 29.700 -0.121 0.000 0.982 76 E HN 0.384 nan 8.360 nan 0.000 0.424 77 V N 0.079 119.922 119.914 -0.120 0.000 3.096 77 V HA 0.425 4.545 4.120 -0.000 0.000 0.319 77 V C -0.750 175.281 176.094 -0.105 0.000 1.103 77 V CA -0.908 61.350 62.300 -0.069 0.000 1.016 77 V CB 0.985 32.870 31.823 0.103 0.000 1.090 77 V HN 0.447 nan 8.190 nan 0.000 0.449 78 Y N 2.212 122.605 120.300 0.155 0.000 2.595 78 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 78 Y C -1.789 174.193 175.900 0.137 0.000 1.025 78 Y CA -2.104 56.067 58.100 0.118 0.000 1.295 78 Y CB 0.829 39.348 38.460 0.098 0.000 1.147 78 Y HN 0.507 nan 8.280 nan 0.000 0.515 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 0.684 178.083 177.300 0.164 0.000 1.148 79 P CA 1.509 64.729 63.100 0.200 0.000 0.822 79 P CB 0.393 32.177 31.700 0.141 0.000 0.784 80 E N -0.627 119.654 120.200 0.135 0.000 2.502 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 80 E C 1.375 177.994 176.600 0.032 0.000 1.062 80 E CA 0.464 56.906 56.400 0.071 0.000 0.867 80 E CB -0.123 29.602 29.700 0.041 0.000 0.888 80 E HN 0.390 nan 8.360 nan 0.000 0.510 81 K N 0.352 120.790 120.400 0.064 0.000 2.361 81 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 81 K C 0.419 177.097 176.600 0.130 0.000 1.032 81 K CA -0.051 56.214 56.287 -0.037 0.000 1.048 81 K CB 0.701 33.083 32.500 -0.197 0.000 0.842 81 K HN -0.124 nan 8.250 nan 0.000 0.526 82 S N 2.203 118.004 115.700 0.168 0.000 2.537 82 S HA 0.184 4.654 4.470 -0.000 0.000 0.286 82 S C 0.194 174.782 174.600 -0.019 0.000 1.299 82 S CA -0.108 58.112 58.200 0.033 0.000 1.067 82 S CB -0.029 63.160 63.200 -0.018 0.000 0.864 82 S HN 0.274 nan 8.310 nan 0.000 0.494 83 I N -0.820 119.690 120.570 -0.100 0.000 3.006 83 I HA 0.582 4.752 4.170 -0.000 0.000 0.306 83 I C -1.705 174.337 176.117 -0.125 0.000 1.250 83 I CA -1.380 59.914 61.300 -0.010 0.000 0.996 83 I CB 1.347 39.388 38.000 0.068 0.000 1.261 83 I HN 0.295 nan 8.210 nan 0.000 0.442 84 Y N 3.008 123.269 120.300 -0.066 0.000 2.308 84 Y HA 0.626 5.176 4.550 0.000 0.000 0.329 84 Y C 0.376 176.250 175.900 -0.043 0.000 1.111 84 Y CA -0.477 57.586 58.100 -0.061 0.000 1.179 84 Y CB 1.774 40.213 38.460 -0.034 0.000 1.201 84 Y HN 0.500 nan 8.280 nan 0.000 0.483 85 V N 1.430 121.366 119.914 0.038 0.000 2.769 85 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 85 V C -0.614 175.491 176.094 0.018 0.000 1.061 85 V CA -1.520 60.790 62.300 0.018 0.000 0.931 85 V CB 1.629 33.439 31.823 -0.022 0.000 1.010 85 V HN 0.753 nan 8.190 nan 0.000 0.433 86 K N 3.207 123.612 120.400 0.008 0.000 2.202 86 K HA 0.706 5.026 4.320 -0.000 0.000 0.264 86 K C -2.658 173.931 176.600 -0.019 0.000 1.010 86 K CA -1.078 55.204 56.287 -0.009 0.000 0.940 86 K CB 0.992 33.483 32.500 -0.015 0.000 0.983 86 K HN 0.625 nan 8.250 nan 0.000 0.475 91 R N -1.472 118.980 120.500 -0.079 0.000 2.320 91 R HA 0.700 5.040 4.340 -0.000 0.000 0.193 91 R C 0.881 177.083 176.300 -0.164 0.000 0.885 91 R CA 1.160 57.194 56.100 -0.111 0.000 1.085 91 R CB 0.051 30.282 30.300 -0.115 0.000 1.253 91 R HN 0.575 nan 8.270 nan 0.000 0.636 92 I N 1.741 122.194 120.570 -0.196 0.000 2.910 92 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 92 I C -0.925 175.119 176.117 -0.122 0.000 1.043 92 I CA -1.474 59.672 61.300 -0.257 0.000 1.053 92 I CB 1.798 39.483 38.000 -0.527 0.000 1.242 92 I HN 0.287 nan 8.210 nan 0.000 0.452 93 N N 2.406 121.063 118.700 -0.072 0.000 2.453 93 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 93 N C -0.390 175.223 175.510 0.173 0.000 1.252 93 N CA -0.118 52.970 53.050 0.064 0.000 0.917 93 N CB 1.508 40.071 38.487 0.126 0.000 1.117 93 N HN 0.418 nan 8.380 nan 0.000 0.442 94 V N -1.369 118.597 119.914 0.087 0.000 2.680 94 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 94 V C -2.599 173.280 176.094 -0.359 0.000 1.052 94 V CA -2.417 59.855 62.300 -0.048 0.000 0.908 94 V CB 2.047 33.833 31.823 -0.061 0.000 1.001 94 V HN 0.455 nan 8.190 nan 0.000 0.431 95 P HA 0.360 nan 4.420 nan 0.000 0.271 95 P C -0.769 176.157 177.300 -0.623 0.000 1.216 95 P CA -0.042 62.468 63.100 -0.983 0.000 0.776 95 P CB 1.355 32.575 31.700 -0.799 0.000 0.881 96 V N 3.812 123.290 119.914 -0.726 0.000 2.709 96 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 96 V C -0.457 175.167 176.094 -0.783 0.000 1.062 96 V CA -0.359 61.598 62.300 -0.571 0.000 0.901 96 V CB 1.466 33.055 31.823 -0.391 0.000 1.003 96 V HN 0.331 nan 8.190 nan 0.000 0.425 97 F N 3.205 122.991 119.950 -0.273 0.000 2.532 97 F HA 0.672 5.199 4.527 -0.000 0.000 0.321 97 F C -0.397 175.225 175.800 -0.298 0.000 1.089 97 F CA -0.696 57.221 58.000 -0.138 0.000 0.926 97 F CB 1.782 40.722 39.000 -0.099 0.000 1.168 97 F HN 0.280 nan 8.300 nan 0.000 0.459 98 F N 3.968 124.045 119.950 0.211 0.000 2.415 98 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 98 F C -0.046 175.888 175.800 0.223 0.000 1.119 98 F CA -0.837 57.282 58.000 0.199 0.000 1.069 98 F CB 0.824 39.957 39.000 0.221 0.000 1.124 98 F HN 0.069 nan 8.300 nan 0.000 0.472 99 I N 3.964 124.661 120.570 0.213 0.000 2.395 99 I HA 0.116 4.286 4.170 -0.000 0.000 0.289 99 I C 0.935 177.035 176.117 -0.029 0.000 1.023 99 I CA -0.067 61.259 61.300 0.043 0.000 1.350 99 I CB 1.406 39.380 38.000 -0.044 0.000 1.409 99 I HN 0.746 nan 8.210 nan 0.000 0.507 100 K N 3.613 123.805 120.400 -0.347 0.000 2.190 100 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 100 K C 0.453 176.924 176.600 -0.214 0.000 1.045 100 K CA 0.468 56.362 56.287 -0.655 0.000 0.976 100 K CB 0.269 32.168 32.500 -1.002 0.000 0.849 100 K HN 0.607 nan 8.250 nan 0.000 0.468 101 T N 4.591 119.062 114.554 -0.139 0.000 2.829 101 T HA 0.099 4.449 4.350 -0.000 0.000 0.293 101 T C -2.591 172.116 174.700 0.012 0.000 0.970 101 T CA -0.900 61.175 62.100 -0.043 0.000 1.168 101 T CB 0.987 69.842 68.868 -0.021 0.000 0.911 101 T HN 0.149 nan 8.240 nan 0.000 0.535 102 P HA 0.453 nan 4.420 nan 0.000 0.271 102 P C -0.575 176.787 177.300 0.104 0.000 1.226 102 P CA -0.263 62.882 63.100 0.074 0.000 0.765 102 P CB 0.395 32.139 31.700 0.072 0.000 0.835 103 I N 2.699 123.358 120.570 0.149 0.000 2.722 103 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 103 I C -1.371 174.945 176.117 0.332 0.000 1.267 103 I CA -0.681 60.755 61.300 0.225 0.000 1.036 103 I CB 1.954 40.122 38.000 0.281 0.000 1.281 103 I HN 0.128 nan 8.210 nan 0.000 0.423 104 N N 4.588 123.465 118.700 0.295 0.000 2.459 104 N HA 0.477 5.217 4.740 -0.000 0.000 0.288 104 N C 0.498 176.073 175.510 0.107 0.000 1.186 104 N CA -0.753 52.457 53.050 0.267 0.000 0.917 104 N CB 1.459 40.020 38.487 0.125 0.000 1.219 104 N HN 0.529 nan 8.380 nan 0.000 0.525 105 R N 0.308 120.626 120.500 -0.304 0.000 2.105 105 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 105 R C 1.643 177.728 176.300 -0.358 0.000 1.135 105 R CA 1.850 57.348 56.100 -1.003 0.000 0.967 105 R CB -0.626 28.948 30.300 -1.211 0.000 0.861 105 R HN 0.762 nan 8.270 nan 0.000 0.442 106 G N 0.154 108.855 108.800 -0.166 0.000 2.421 106 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 106 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 106 G C 1.394 176.286 174.900 -0.013 0.000 1.171 106 G CA 1.100 46.154 45.100 -0.077 0.000 0.775 106 G HN 0.349 nan 8.290 nan 0.000 0.543 107 V N -1.929 118.002 119.914 0.029 0.000 2.427 107 V HA 0.026 4.146 4.120 -0.000 0.000 0.248 107 V C 2.403 178.544 176.094 0.079 0.000 1.051 107 V CA 1.737 64.062 62.300 0.041 0.000 1.048 107 V CB -0.860 30.997 31.823 0.058 0.000 0.666 107 V HN 0.204 nan 8.190 nan 0.000 0.456 108 F N 1.812 121.781 119.950 0.033 0.000 2.095 108 F HA -0.142 4.384 4.527 -0.000 0.000 0.298 108 F C 2.475 178.358 175.800 0.138 0.000 1.104 108 F CA 2.561 60.659 58.000 0.162 0.000 1.232 108 F CB -0.167 39.043 39.000 0.349 0.000 0.987 108 F HN 0.194 nan 8.300 nan 0.000 0.475 109 E N -0.351 119.993 120.200 0.240 0.000 2.150 109 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 109 E C 2.186 178.795 176.600 0.015 0.000 0.985 109 E CA 0.882 57.367 56.400 0.141 0.000 0.814 109 E CB -0.065 29.681 29.700 0.077 0.000 0.752 109 E HN 0.389 nan 8.360 nan 0.000 0.466 110 E N 0.584 120.767 120.200 -0.029 0.000 2.038 110 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 110 E C 2.173 178.683 176.600 -0.149 0.000 1.000 110 E CA 0.937 57.295 56.400 -0.069 0.000 0.803 110 E CB -0.242 29.419 29.700 -0.065 0.000 0.750 110 E HN 0.331 nan 8.360 nan 0.000 0.448 111 I N 0.125 120.534 120.570 -0.269 0.000 2.118 111 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 111 I C 2.232 177.995 176.117 -0.591 0.000 1.070 111 I CA 1.469 62.447 61.300 -0.537 0.000 1.327 111 I CB -0.350 37.115 38.000 -0.891 0.000 1.034 111 I HN 0.009 nan 8.210 nan 0.000 0.405 112 F N 0.558 120.373 119.950 -0.225 0.000 2.473 112 F HA 0.283 4.810 4.527 -0.000 0.000 0.294 112 F C 1.679 177.421 175.800 -0.095 0.000 1.103 112 F CA 0.552 58.437 58.000 -0.192 0.000 1.442 112 F CB -0.965 37.858 39.000 -0.294 0.000 1.097 112 F HN 0.180 nan 8.300 nan 0.000 0.547 113 G N 0.000 108.830 108.800 0.051 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G CA 0.000 45.120 45.100 0.033 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925