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 3hty_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXASIVGSW VEPVPGLEGQ VQGIKXEEGG DATA SEQUENCE VASSVNXATL VYESWKQEGT KLILTGKSIG NGQTIEFVDT XDIKRLTADS DATA SEQUENCE LVLDNQGXEI RYAKQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 24 S N 0.380 116.129 115.700 0.082 0.000 2.585 24 S HA 0.544 5.014 4.470 -0.000 0.000 0.277 24 S C 0.889 175.560 174.600 0.118 0.000 1.241 24 S CA -0.196 58.054 58.200 0.085 0.000 1.041 24 S CB 0.765 64.010 63.200 0.075 0.000 0.987 24 S HN 1.101 nan 8.310 nan 0.000 0.512 25 I N 4.091 124.697 120.570 0.059 0.000 3.291 25 I HA 0.112 4.282 4.170 -0.000 0.000 0.279 25 I C -0.097 176.031 176.117 0.018 0.000 1.294 25 I CA 0.217 61.537 61.300 0.032 0.000 1.428 25 I CB 0.200 38.082 38.000 -0.195 0.000 1.070 25 I HN 0.400 nan 8.210 nan 0.000 0.478 26 V N 2.446 122.322 119.914 -0.062 0.000 2.529 26 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 26 V C 0.649 176.681 176.094 -0.104 0.000 1.028 26 V CA 0.771 63.007 62.300 -0.107 0.000 1.074 26 V CB -0.217 31.617 31.823 0.017 0.000 0.958 26 V HN 0.562 nan 8.190 nan 0.000 0.481 27 G N 3.733 112.407 108.800 -0.211 0.000 2.359 27 G HA2 0.265 4.225 3.960 -0.000 0.000 0.293 27 G HA3 0.265 4.225 3.960 -0.000 0.000 0.293 27 G C -0.966 173.598 174.900 -0.561 0.000 1.300 27 G CA -0.152 44.699 45.100 -0.415 0.000 0.888 27 G HN 0.715 nan 8.290 nan 0.000 0.541 28 S N -0.616 114.692 115.700 -0.654 0.000 2.429 28 S HA 0.663 5.133 4.470 -0.000 0.000 0.302 28 S C -1.235 172.918 174.600 -0.744 0.000 1.115 28 S CA -0.413 57.474 58.200 -0.521 0.000 1.095 28 S CB 0.209 63.222 63.200 -0.311 0.000 0.987 28 S HN 0.474 nan 8.310 nan 0.000 0.474 29 W N 4.958 126.073 121.300 -0.310 0.000 2.471 29 W HA 0.596 5.256 4.660 0.000 0.000 0.318 29 W C -0.280 175.947 176.519 -0.487 0.000 1.034 29 W CA -0.778 56.337 57.345 -0.384 0.000 1.224 29 W CB 1.534 30.648 29.460 -0.576 0.000 1.335 29 W HN 0.551 nan 8.180 nan 0.000 0.452 30 V N 0.298 120.251 119.914 0.066 0.000 3.130 30 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 30 V C -0.735 175.567 176.094 0.347 0.000 1.158 30 V CA -1.334 61.056 62.300 0.149 0.000 1.029 30 V CB 1.974 33.823 31.823 0.043 0.000 1.057 30 V HN 0.638 nan 8.190 nan 0.000 0.436 31 E N 1.168 121.540 120.200 0.286 0.000 2.408 31 E HA 0.719 5.069 4.350 -0.000 0.000 0.275 31 E C -3.215 173.449 176.600 0.107 0.000 0.935 31 E CA -2.449 54.060 56.400 0.182 0.000 0.775 31 E CB 2.267 32.050 29.700 0.139 0.000 1.277 31 E HN 0.477 nan 8.360 nan 0.000 0.455 32 P HA 0.008 nan 4.420 nan 0.000 0.269 32 P C -0.488 176.840 177.300 0.045 0.000 1.215 32 P CA -0.402 62.726 63.100 0.046 0.000 0.780 32 P CB 0.529 32.247 31.700 0.031 0.000 0.898 33 V N 5.287 125.225 119.914 0.039 0.000 2.405 33 V HA 0.146 4.266 4.120 -0.000 0.000 0.264 33 V C -1.920 174.189 176.094 0.025 0.000 1.048 33 V CA -1.437 60.885 62.300 0.036 0.000 0.966 33 V CB 0.259 32.102 31.823 0.034 0.000 1.015 33 V HN 0.544 nan 8.190 nan 0.000 0.477 34 P HA 0.234 nan 4.420 nan 0.000 0.263 34 P C 1.011 178.318 177.300 0.013 0.000 1.195 34 P CA 1.261 64.370 63.100 0.013 0.000 0.762 34 P CB 0.615 32.321 31.700 0.010 0.000 0.799 35 G N 2.726 111.532 108.800 0.010 0.000 2.258 35 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.233 35 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.233 35 G C -0.185 174.721 174.900 0.010 0.000 1.006 35 G CA -0.408 44.697 45.100 0.009 0.000 0.620 35 G HN 0.486 nan 8.290 nan 0.000 0.511 36 L N 1.557 122.787 121.223 0.013 0.000 2.353 36 L HA 0.709 5.049 4.340 -0.000 0.000 0.270 36 L C 0.666 177.544 176.870 0.013 0.000 1.003 36 L CA -0.266 54.582 54.840 0.013 0.000 0.862 36 L CB 1.238 43.306 42.059 0.015 0.000 1.221 36 L HN 0.379 nan 8.230 nan 0.000 0.430 37 E N 1.455 121.661 120.200 0.010 0.000 2.392 37 E HA 0.423 4.773 4.350 -0.000 0.000 0.264 37 E C 1.271 177.877 176.600 0.010 0.000 1.024 37 E CA 0.287 56.693 56.400 0.010 0.000 0.903 37 E CB 0.784 30.488 29.700 0.007 0.000 0.963 37 E HN 0.964 nan 8.360 nan 0.000 0.432 38 G N 0.899 109.705 108.800 0.010 0.000 2.184 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 38 G C 0.424 175.331 174.900 0.011 0.000 0.975 38 G CA 0.558 45.663 45.100 0.009 0.000 0.642 38 G HN 0.688 nan 8.290 nan 0.000 0.536 39 Q N 0.018 119.827 119.800 0.015 0.000 2.274 39 Q HA 0.653 4.993 4.340 -0.000 0.000 0.260 39 Q C 0.317 176.332 176.000 0.026 0.000 0.974 39 Q CA -0.179 55.635 55.803 0.018 0.000 0.876 39 Q CB 2.480 31.230 28.738 0.020 0.000 1.297 39 Q HN 0.964 nan 8.270 nan 0.000 0.446 40 V N -0.643 119.287 119.914 0.028 0.000 3.074 40 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 40 V C -0.926 175.197 176.094 0.047 0.000 1.117 40 V CA -0.852 61.473 62.300 0.041 0.000 1.014 40 V CB 2.163 34.007 31.823 0.035 0.000 1.057 40 V HN 0.877 nan 8.190 nan 0.000 0.438 41 Q N 1.679 121.523 119.800 0.073 0.000 2.416 41 Q HA 0.923 5.263 4.340 -0.000 0.000 0.281 41 Q C -0.404 175.658 176.000 0.104 0.000 1.067 41 Q CA -0.340 55.511 55.803 0.080 0.000 0.809 41 Q CB 2.414 31.208 28.738 0.092 0.000 1.418 41 Q HN 1.739 nan 8.270 nan 0.000 0.411 42 G N 0.806 109.635 108.800 0.049 0.000 2.399 42 G HA2 0.373 4.333 3.960 -0.000 0.000 0.256 42 G HA3 0.373 4.333 3.960 -0.000 0.000 0.256 42 G C -1.741 173.062 174.900 -0.162 0.000 1.236 42 G CA -0.715 44.342 45.100 -0.071 0.000 0.914 42 G HN 0.611 nan 8.290 nan 0.000 0.482 43 I N 0.830 121.203 120.570 -0.327 0.000 2.569 43 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 43 I C -0.043 175.956 176.117 -0.197 0.000 1.088 43 I CA -0.724 60.403 61.300 -0.288 0.000 1.047 43 I CB 2.432 40.149 38.000 -0.473 0.000 1.237 43 I HN 0.631 nan 8.210 nan 0.000 0.421 47 E N 0.213 120.577 120.200 0.274 0.000 2.442 47 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 47 E C 0.971 177.662 176.600 0.152 0.000 1.004 47 E CA 1.712 58.252 56.400 0.235 0.000 0.928 47 E CB 0.860 30.639 29.700 0.132 0.000 0.937 47 E HN 0.848 nan 8.360 nan 0.000 0.446 48 G N 1.974 110.814 108.800 0.066 0.000 2.213 48 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 48 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 48 G C 0.888 175.713 174.900 -0.124 0.000 0.992 48 G CA 0.214 45.301 45.100 -0.021 0.000 0.632 48 G HN 1.230 nan 8.290 nan 0.000 0.511 49 G N -1.819 106.859 108.800 -0.203 0.000 2.176 49 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.232 49 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.232 49 G C 0.515 175.274 174.900 -0.234 0.000 0.986 49 G CA 0.574 45.310 45.100 -0.605 0.000 0.643 49 G HN 1.630 nan 8.290 nan 0.000 0.522 50 V N 1.299 121.256 119.914 0.072 0.000 2.637 50 V HA 0.581 4.701 4.120 -0.000 0.000 0.296 50 V C 0.831 177.134 176.094 0.349 0.000 1.046 50 V CA 0.601 62.993 62.300 0.154 0.000 1.066 50 V CB 1.267 33.157 31.823 0.112 0.000 0.968 50 V HN 1.246 nan 8.190 nan 0.000 0.483 51 A N 4.445 127.451 122.820 0.311 0.000 2.374 51 A HA 0.935 5.255 4.320 -0.000 0.000 0.317 51 A C -0.207 177.502 177.584 0.208 0.000 1.094 51 A CA -0.280 51.937 52.037 0.300 0.000 0.765 51 A CB 1.920 21.133 19.000 0.356 0.000 1.268 51 A HN 1.084 nan 8.150 nan 0.000 0.438 52 S N 0.381 116.171 115.700 0.150 0.000 2.564 52 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 52 S C -0.461 174.221 174.600 0.137 0.000 1.124 52 S CA -0.554 57.738 58.200 0.153 0.000 0.869 52 S CB 1.323 64.582 63.200 0.098 0.000 1.105 52 S HN 0.793 nan 8.310 nan 0.000 0.472 53 S N 1.086 116.908 115.700 0.203 0.000 2.549 53 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 53 S C -0.311 174.345 174.600 0.093 0.000 1.321 53 S CA -0.582 57.739 58.200 0.201 0.000 1.054 53 S CB 0.646 63.998 63.200 0.255 0.000 0.899 53 S HN 0.654 nan 8.310 nan 0.000 0.497 54 V N 5.308 125.253 119.914 0.052 0.000 2.311 54 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 54 V C 0.380 176.501 176.094 0.045 0.000 1.022 54 V CA -0.563 61.751 62.300 0.024 0.000 0.830 54 V CB 0.222 32.033 31.823 -0.021 0.000 1.012 54 V HN 1.046 nan 8.190 nan 0.000 0.452 58 T N 1.235 115.814 114.554 0.042 0.000 2.942 58 T HA 0.243 4.593 4.350 -0.000 0.000 0.265 58 T C 0.601 175.325 174.700 0.040 0.000 1.062 58 T CA 0.868 62.988 62.100 0.033 0.000 1.139 58 T CB -0.299 68.582 68.868 0.020 0.000 0.883 58 T HN 0.293 nan 8.240 nan 0.000 0.468 59 L N 2.046 123.301 121.223 0.053 0.000 2.276 59 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 59 L C -0.734 176.179 176.870 0.073 0.000 1.061 59 L CA -0.662 54.207 54.840 0.048 0.000 0.807 59 L CB 1.523 43.610 42.059 0.048 0.000 1.177 59 L HN -0.096 nan 8.230 nan 0.000 0.429 60 V N 3.984 123.918 119.914 0.034 0.000 2.266 60 V HA 0.248 4.368 4.120 -0.000 0.000 0.271 60 V C -0.328 175.749 176.094 -0.028 0.000 1.032 60 V CA -0.612 61.712 62.300 0.040 0.000 0.806 60 V CB 0.344 32.181 31.823 0.022 0.000 1.052 60 V HN 0.423 nan 8.190 nan 0.000 0.449 61 Y N 2.423 122.800 120.300 0.129 0.000 2.480 61 Y HA 0.164 4.714 4.550 -0.000 0.000 0.338 61 Y C 1.422 177.346 175.900 0.040 0.000 1.220 61 Y CA 0.408 58.570 58.100 0.104 0.000 1.430 61 Y CB 1.064 39.612 38.460 0.146 0.000 1.311 61 Y HN 0.615 nan 8.280 nan 0.000 0.575 62 E N 0.055 120.341 120.200 0.143 0.000 2.502 62 E HA 0.113 4.463 4.350 -0.000 0.000 0.206 62 E C -0.413 176.246 176.600 0.098 0.000 0.821 62 E CA 0.335 56.777 56.400 0.071 0.000 1.354 62 E CB 0.821 30.500 29.700 -0.035 0.000 1.336 62 E HN 0.501 nan 8.360 nan 0.000 0.675 63 S N 0.217 115.993 115.700 0.127 0.000 2.596 63 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 63 S C -1.766 172.970 174.600 0.227 0.000 1.155 63 S CA -1.073 57.195 58.200 0.113 0.000 0.827 63 S CB 1.495 64.685 63.200 -0.017 0.000 1.130 63 S HN 0.319 nan 8.310 nan 0.000 0.467 64 W N 0.395 121.726 121.300 0.051 0.000 3.032 64 W HA 0.812 5.472 4.660 0.000 0.000 0.335 64 W C -2.052 174.488 176.519 0.034 0.000 1.154 64 W CA -0.943 56.432 57.345 0.049 0.000 1.204 64 W CB 1.052 30.537 29.460 0.042 0.000 1.416 64 W HN 0.835 nan 8.180 nan 0.000 0.521 65 K N 2.079 122.532 120.400 0.088 0.000 2.525 65 K HA 0.277 4.597 4.320 -0.000 0.000 0.254 65 K C -1.276 175.432 176.600 0.180 0.000 0.934 65 K CA -0.734 55.498 56.287 -0.093 0.000 0.802 65 K CB 3.263 35.707 32.500 -0.092 0.000 1.295 65 K HN 0.488 nan 8.250 nan 0.000 0.433 66 Q N 2.416 122.322 119.800 0.177 0.000 2.333 66 Q HA 0.236 4.576 4.340 -0.000 0.000 0.268 66 Q C -1.321 174.738 176.000 0.097 0.000 1.007 66 Q CA -0.478 55.448 55.803 0.205 0.000 0.810 66 Q CB 1.410 30.334 28.738 0.310 0.000 1.264 66 Q HN 0.541 nan 8.270 nan 0.000 0.452 67 E N 3.181 123.423 120.200 0.070 0.000 2.186 67 E HA 0.419 4.769 4.350 -0.000 0.000 0.255 67 E C 0.160 176.784 176.600 0.040 0.000 0.881 67 E CA -0.092 56.333 56.400 0.041 0.000 0.752 67 E CB 1.560 31.277 29.700 0.028 0.000 1.176 67 E HN 0.992 nan 8.360 nan 0.000 0.421 68 G N 2.999 111.821 108.800 0.036 0.000 2.561 68 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.289 68 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.289 68 G C 0.814 175.735 174.900 0.034 0.000 1.169 68 G CA 0.595 45.713 45.100 0.030 0.000 0.980 68 G HN 0.646 nan 8.290 nan 0.000 0.550 69 T N -1.463 113.106 114.554 0.024 0.000 3.214 69 T HA 0.551 4.901 4.350 -0.000 0.000 0.264 69 T C 0.445 175.156 174.700 0.019 0.000 1.012 69 T CA 1.009 63.120 62.100 0.017 0.000 0.901 69 T CB 0.358 69.229 68.868 0.005 0.000 1.070 69 T HN 0.639 nan 8.240 nan 0.000 0.561 70 K N 1.270 121.689 120.400 0.032 0.000 2.156 70 K HA 0.588 4.908 4.320 -0.000 0.000 0.271 70 K C -1.248 175.389 176.600 0.062 0.000 0.995 70 K CA -1.061 55.249 56.287 0.038 0.000 0.890 70 K CB 0.949 33.471 32.500 0.036 0.000 1.073 70 K HN 0.182 nan 8.250 nan 0.000 0.454 71 L N 5.662 126.925 121.223 0.066 0.000 2.322 71 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 71 L C -1.511 175.430 176.870 0.119 0.000 1.014 71 L CA -0.456 54.448 54.840 0.107 0.000 0.815 71 L CB 1.342 43.444 42.059 0.072 0.000 1.247 71 L HN 0.573 nan 8.230 nan 0.000 0.421 72 I N 5.941 126.601 120.570 0.151 0.000 2.389 72 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 72 I C -0.770 175.465 176.117 0.196 0.000 0.999 72 I CA -0.134 61.251 61.300 0.142 0.000 1.129 72 I CB 1.573 39.629 38.000 0.094 0.000 1.288 72 I HN 0.403 nan 8.210 nan 0.000 0.444 73 L N 5.676 127.042 121.223 0.238 0.000 2.346 73 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 73 L C 0.039 177.079 176.870 0.283 0.000 1.006 73 L CA -0.555 54.481 54.840 0.326 0.000 0.817 73 L CB 2.189 44.517 42.059 0.449 0.000 1.272 73 L HN 0.672 nan 8.230 nan 0.000 0.421 74 T N -0.851 113.793 114.554 0.150 0.000 2.916 74 T HA 0.956 5.306 4.350 -0.000 0.000 0.292 74 T C -0.200 174.239 174.700 -0.435 0.000 1.055 74 T CA -0.302 61.690 62.100 -0.181 0.000 1.009 74 T CB 2.570 71.352 68.868 -0.142 0.000 1.118 74 T HN 0.911 nan 8.240 nan 0.000 0.497 75 G N 0.812 108.954 108.800 -1.098 0.000 2.335 75 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 75 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 75 G C -2.055 172.224 174.900 -1.035 0.000 1.261 75 G CA -0.754 43.778 45.100 -0.946 0.000 0.871 75 G HN 1.019 nan 8.290 nan 0.000 0.491 76 K N -1.133 119.012 120.400 -0.425 0.000 2.477 76 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 76 K C -0.803 175.908 176.600 0.186 0.000 0.952 76 K CA -0.647 55.597 56.287 -0.072 0.000 0.826 76 K CB 2.179 34.638 32.500 -0.069 0.000 1.331 76 K HN 0.995 nan 8.250 nan 0.000 0.437 77 S N 1.795 117.621 115.700 0.211 0.000 2.472 77 S HA 0.558 5.028 4.470 -0.000 0.000 0.303 77 S C -0.152 174.485 174.600 0.062 0.000 1.099 77 S CA -0.893 57.378 58.200 0.119 0.000 1.077 77 S CB 0.400 63.642 63.200 0.069 0.000 1.031 77 S HN 0.563 nan 8.310 nan 0.000 0.487 78 I N 2.725 123.319 120.570 0.040 0.000 2.336 78 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 78 I C 0.846 176.975 176.117 0.020 0.000 0.991 78 I CA -0.423 60.893 61.300 0.027 0.000 1.227 78 I CB 1.461 39.476 38.000 0.024 0.000 1.366 78 I HN 0.893 nan 8.210 nan 0.000 0.466 79 G N 3.321 112.131 108.800 0.016 0.000 2.685 79 G HA2 0.246 4.206 3.960 -0.000 0.000 0.298 79 G HA3 0.246 4.206 3.960 -0.000 0.000 0.298 79 G C 0.203 175.109 174.900 0.011 0.000 1.277 79 G CA -0.515 44.593 45.100 0.012 0.000 0.986 79 G HN 0.517 nan 8.290 nan 0.000 0.487 80 N N -0.099 118.606 118.700 0.009 0.000 2.061 80 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 80 N C 2.093 177.608 175.510 0.008 0.000 1.030 80 N CA 1.805 54.860 53.050 0.008 0.000 0.856 80 N CB -0.360 38.131 38.487 0.007 0.000 1.023 80 N HN 0.569 nan 8.380 nan 0.000 0.424 81 G N -0.435 108.370 108.800 0.007 0.000 2.751 81 G HA2 0.182 4.142 3.960 -0.000 0.000 0.187 81 G HA3 0.182 4.142 3.960 -0.000 0.000 0.187 81 G C 0.337 175.242 174.900 0.008 0.000 1.733 81 G CA 0.726 45.830 45.100 0.007 0.000 0.898 81 G HN 0.571 nan 8.290 nan 0.000 0.408 82 Q N 0.229 120.035 119.800 0.009 0.000 2.286 82 Q HA 0.531 4.871 4.340 -0.000 0.000 0.257 82 Q C 0.466 176.474 176.000 0.014 0.000 0.941 82 Q CA 0.007 55.816 55.803 0.010 0.000 0.912 82 Q CB -0.166 28.578 28.738 0.010 0.000 1.192 82 Q HN 0.996 nan 8.270 nan 0.000 0.410 83 T N -0.659 113.903 114.554 0.013 0.000 2.889 83 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 83 T C -0.045 174.667 174.700 0.020 0.000 0.995 83 T CA -0.455 61.656 62.100 0.018 0.000 1.092 83 T CB 0.205 69.079 68.868 0.011 0.000 0.954 83 T HN 0.596 nan 8.240 nan 0.000 0.506 84 I N 2.099 122.691 120.570 0.038 0.000 2.499 84 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 84 I C 0.215 176.370 176.117 0.063 0.000 1.048 84 I CA -1.058 60.269 61.300 0.044 0.000 1.062 84 I CB 2.112 40.146 38.000 0.056 0.000 1.238 84 I HN 0.616 nan 8.210 nan 0.000 0.426 85 E N 5.323 125.528 120.200 0.009 0.000 2.404 85 E HA 0.306 4.656 4.350 -0.000 0.000 0.261 85 E C -1.038 175.583 176.600 0.036 0.000 1.074 85 E CA 0.278 56.640 56.400 -0.064 0.000 0.917 85 E CB 1.244 30.887 29.700 -0.095 0.000 0.965 85 E HN 0.404 nan 8.360 nan 0.000 0.433 86 F N -1.673 118.256 119.950 -0.035 0.000 2.626 86 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 86 F C -1.129 174.668 175.800 -0.004 0.000 1.088 86 F CA -1.229 56.757 58.000 -0.023 0.000 0.949 86 F CB 0.975 39.953 39.000 -0.037 0.000 1.322 86 F HN 0.008 nan 8.300 nan 0.000 0.461 87 V N 1.938 122.015 119.914 0.271 0.000 2.525 87 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 87 V C -1.417 174.844 176.094 0.278 0.000 1.034 87 V CA -0.530 61.888 62.300 0.197 0.000 0.863 87 V CB 1.597 33.474 31.823 0.089 0.000 0.999 87 V HN 0.778 nan 8.190 nan 0.000 0.423 88 D N 2.446 123.037 120.400 0.318 0.000 2.350 88 D HA 0.719 5.359 4.640 -0.000 0.000 0.245 88 D C -0.087 176.316 176.300 0.171 0.000 1.036 88 D CA -0.148 53.990 54.000 0.231 0.000 0.848 88 D CB 2.535 43.492 40.800 0.261 0.000 1.307 88 D HN 0.511 nan 8.370 nan 0.000 0.469 92 I N 2.555 123.106 120.570 -0.031 0.000 2.379 92 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 92 I C 1.522 177.606 176.117 -0.054 0.000 1.063 92 I CA -0.163 61.100 61.300 -0.062 0.000 1.351 92 I CB 0.718 38.678 38.000 -0.066 0.000 1.410 92 I HN 0.082 nan 8.210 nan 0.000 0.505 93 K N 5.454 125.815 120.400 -0.066 0.000 2.276 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 93 K C 0.616 177.184 176.600 -0.053 0.000 1.052 93 K CA 0.506 56.762 56.287 -0.052 0.000 0.984 93 K CB 0.304 32.773 32.500 -0.051 0.000 0.836 93 K HN 0.514 nan 8.250 nan 0.000 0.490 94 R N 0.296 120.752 120.500 -0.074 0.000 2.584 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.276 94 R C -2.031 174.208 176.300 -0.101 0.000 1.046 94 R CA -0.629 55.432 56.100 -0.065 0.000 0.906 94 R CB 1.190 31.459 30.300 -0.051 0.000 1.215 94 R HN -0.027 nan 8.270 nan 0.000 0.449 95 L N 3.498 124.680 121.223 -0.069 0.000 2.541 95 L HA 0.496 4.836 4.340 -0.000 0.000 0.266 95 L C -1.212 175.664 176.870 0.010 0.000 0.966 95 L CA 0.118 54.913 54.840 -0.075 0.000 0.871 95 L CB 1.909 43.918 42.059 -0.084 0.000 1.232 95 L HN 0.873 nan 8.230 nan 0.000 0.408 96 T N 0.944 115.540 114.554 0.070 0.000 2.773 96 T HA 0.750 5.100 4.350 -0.000 0.000 0.278 96 T C 1.008 175.810 174.700 0.171 0.000 1.011 96 T CA -0.146 62.013 62.100 0.097 0.000 1.014 96 T CB 1.290 70.202 68.868 0.074 0.000 1.293 96 T HN 0.652 nan 8.240 nan 0.000 0.554 97 A N -0.065 122.824 122.820 0.114 0.000 2.070 97 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 97 A C 1.552 179.193 177.584 0.095 0.000 1.159 97 A CA 1.642 53.734 52.037 0.091 0.000 0.656 97 A CB -0.725 18.299 19.000 0.039 0.000 0.800 97 A HN 0.844 nan 8.150 nan 0.000 0.453 98 D N -1.719 118.766 120.400 0.141 0.000 2.498 98 D HA 0.183 4.823 4.640 -0.000 0.000 0.223 98 D C -0.359 176.117 176.300 0.294 0.000 1.125 98 D CA 0.348 54.428 54.000 0.134 0.000 0.835 98 D CB 0.686 41.530 40.800 0.073 0.000 1.086 98 D HN 0.251 nan 8.370 nan 0.000 0.510 99 S N 0.595 116.507 115.700 0.354 0.000 2.549 99 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 99 S C -1.225 173.405 174.600 0.051 0.000 1.109 99 S CA -0.646 57.722 58.200 0.280 0.000 0.905 99 S CB 2.686 65.954 63.200 0.114 0.000 1.081 99 S HN 0.076 nan 8.310 nan 0.000 0.477 100 L N 2.901 124.023 121.223 -0.168 0.000 2.441 100 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 100 L C -1.682 175.046 176.870 -0.237 0.000 0.973 100 L CA -0.369 54.167 54.840 -0.508 0.000 0.842 100 L CB 1.540 42.788 42.059 -1.352 0.000 1.239 100 L HN 0.494 nan 8.230 nan 0.000 0.406 101 V N 6.276 126.075 119.914 -0.191 0.000 2.448 101 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 101 V C -0.195 175.815 176.094 -0.139 0.000 1.025 101 V CA -0.466 61.748 62.300 -0.144 0.000 0.859 101 V CB 1.670 33.434 31.823 -0.098 0.000 0.988 101 V HN 0.636 nan 8.190 nan 0.000 0.431 102 L N 3.814 124.956 121.223 -0.135 0.000 2.354 102 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 102 L C -0.718 176.105 176.870 -0.079 0.000 1.005 102 L CA -0.511 54.270 54.840 -0.098 0.000 0.819 102 L CB 2.308 44.320 42.059 -0.078 0.000 1.311 102 L HN 0.551 nan 8.230 nan 0.000 0.423 103 D N 1.799 122.169 120.400 -0.051 0.000 2.620 103 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 103 D C -1.365 174.923 176.300 -0.019 0.000 1.207 103 D CA -0.352 53.625 54.000 -0.038 0.000 0.884 103 D CB 1.737 42.517 40.800 -0.034 0.000 1.262 103 D HN 0.366 nan 8.370 nan 0.000 0.552 104 N N 2.689 121.380 118.700 -0.015 0.000 2.699 104 N HA 0.142 4.882 4.740 -0.000 0.000 0.232 104 N C 0.051 175.559 175.510 -0.003 0.000 1.027 104 N CA 0.530 53.580 53.050 0.000 0.000 0.920 104 N CB 0.402 38.894 38.487 0.008 0.000 1.148 104 N HN 0.662 nan 8.380 nan 0.000 0.509 105 Q N 0.749 120.548 119.800 -0.001 0.000 2.434 105 Q HA -0.050 4.290 4.340 -0.000 0.000 0.299 105 Q C 0.843 176.838 176.000 -0.008 0.000 1.286 105 Q CA 1.843 57.645 55.803 -0.002 0.000 0.872 105 Q CB -2.383 26.356 28.738 0.002 0.000 1.193 105 Q HN 1.558 nan 8.270 nan 0.000 0.466 109 I N 3.417 123.884 120.570 -0.172 0.000 2.465 109 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 109 I C -0.351 175.545 176.117 -0.367 0.000 1.014 109 I CA -0.394 60.722 61.300 -0.305 0.000 1.093 109 I CB 1.806 39.556 38.000 -0.418 0.000 1.267 109 I HN 0.337 nan 8.210 nan 0.000 0.431 110 R N 5.371 125.646 120.500 -0.375 0.000 2.343 110 R HA 0.620 4.960 4.340 -0.000 0.000 0.320 110 R C -1.553 174.579 176.300 -0.280 0.000 0.956 110 R CA -0.816 55.128 56.100 -0.260 0.000 0.836 110 R CB 1.506 31.730 30.300 -0.126 0.000 1.151 110 R HN 0.388 nan 8.270 nan 0.000 0.450 111 Y N 0.437 120.738 120.300 0.003 0.000 2.509 111 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 111 Y C 0.174 176.213 175.900 0.231 0.000 1.038 111 Y CA -0.988 57.181 58.100 0.115 0.000 1.089 111 Y CB 2.167 40.729 38.460 0.170 0.000 1.241 111 Y HN 0.636 nan 8.280 nan 0.000 0.468 112 A N 2.223 125.302 122.820 0.432 0.000 2.325 112 A HA 0.661 4.981 4.320 -0.000 0.000 0.333 112 A C -0.802 176.917 177.584 0.226 0.000 1.155 112 A CA -0.978 51.243 52.037 0.306 0.000 0.814 112 A CB 0.899 19.990 19.000 0.151 0.000 1.206 112 A HN 0.677 nan 8.150 nan 0.000 0.482 113 K N 1.239 121.651 120.400 0.020 0.000 2.339 113 K HA 0.216 4.536 4.320 -0.000 0.000 0.286 113 K C 0.022 176.450 176.600 -0.288 0.000 1.050 113 K CA 0.117 56.117 56.287 -0.478 0.000 0.956 113 K CB 0.469 32.595 32.500 -0.624 0.000 0.990 113 K HN 0.701 nan 8.250 nan 0.000 0.475 114 Q N 4.568 124.167 119.800 -0.334 0.000 2.368 114 Q HA 0.227 4.567 4.340 -0.000 0.000 0.256 114 Q C -1.053 174.809 176.000 -0.229 0.000 0.980 114 Q CA -0.544 55.133 55.803 -0.211 0.000 0.887 114 Q CB 0.831 29.470 28.738 -0.164 0.000 1.221 114 Q HN 0.527 nan 8.270 nan 0.000 0.458 115 K N 0.000 120.299 120.400 -0.169 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 115 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 115 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543