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 1ucl_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTTITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.041 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.818 40.800 0.031 0.000 0.688 2 V N 1.343 121.280 119.914 0.039 0.000 2.555 2 V HA 0.249 4.374 4.120 0.008 0.000 0.286 2 V C 0.632 176.790 176.094 0.107 0.000 1.044 2 V CA -0.085 62.265 62.300 0.083 0.000 1.026 2 V CB 1.426 33.316 31.823 0.112 0.000 0.981 2 V HN 0.606 nan 8.190 nan 0.000 0.480 3 S N 4.748 120.525 115.700 0.128 0.000 4.120 3 S HA 0.474 4.949 4.470 0.008 0.000 0.196 3 S C 0.859 175.522 174.600 0.106 0.000 1.447 3 S CA 0.351 58.611 58.200 0.101 0.000 0.939 3 S CB -0.501 62.751 63.200 0.087 0.000 1.496 3 S HN 1.442 nan 8.310 nan 0.000 0.460 4 G N 2.033 110.895 108.800 0.103 0.000 2.697 4 G HA2 -0.219 3.746 3.960 0.008 0.000 0.240 4 G HA3 -0.219 3.746 3.960 0.008 0.000 0.240 4 G C -0.304 174.664 174.900 0.113 0.000 1.346 4 G CA -0.429 44.727 45.100 0.094 0.000 0.887 4 G HN 0.515 nan 8.290 nan 0.000 0.569 5 T N -0.672 113.933 114.554 0.085 0.000 2.918 5 T HA 0.646 5.001 4.350 0.008 0.000 0.286 5 T C -0.498 174.238 174.700 0.060 0.000 1.026 5 T CA 0.178 62.325 62.100 0.078 0.000 1.031 5 T CB 2.038 70.939 68.868 0.055 0.000 1.046 5 T HN 1.588 nan 8.240 nan 0.000 0.479 6 V N 1.653 121.598 119.914 0.052 0.000 2.709 6 V HA 0.428 4.553 4.120 0.008 0.000 0.308 6 V C -0.488 175.601 176.094 -0.008 0.000 1.062 6 V CA -0.777 61.536 62.300 0.021 0.000 0.901 6 V CB 1.150 32.987 31.823 0.023 0.000 1.003 6 V HN 1.145 nan 8.190 nan 0.000 0.425 7 c N 6.148 124.735 118.600 -0.021 0.000 2.637 7 c HA 0.161 4.736 4.570 0.008 0.000 0.418 7 c C 1.735 175.790 174.090 -0.058 0.000 1.319 7 c CA -0.162 56.148 56.329 -0.031 0.000 1.949 7 c CB 0.462 42.956 42.510 -0.026 0.000 2.639 7 c HN 0.986 nan 8.230 nan 0.000 0.594 8 L N 4.262 125.451 121.223 -0.056 0.000 2.079 8 L HA -0.118 4.227 4.340 0.008 0.000 0.210 8 L C 2.591 179.412 176.870 -0.081 0.000 1.081 8 L CA 2.554 57.348 54.840 -0.077 0.000 0.752 8 L CB -0.699 41.327 42.059 -0.054 0.000 0.896 8 L HN 0.868 nan 8.230 nan 0.000 0.433 9 S N -1.160 114.505 115.700 -0.058 0.000 2.474 9 S HA -0.023 4.452 4.470 0.008 0.000 0.235 9 S C 1.898 176.462 174.600 -0.059 0.000 0.997 9 S CA 0.634 58.804 58.200 -0.051 0.000 0.949 9 S CB -0.658 62.521 63.200 -0.035 0.000 0.766 9 S HN 0.479 nan 8.310 nan 0.000 0.517 10 A N 0.763 123.540 122.820 -0.071 0.000 2.132 10 A HA 0.482 4.807 4.320 0.008 0.000 0.213 10 A C 0.941 178.456 177.584 -0.114 0.000 1.154 10 A CA -0.121 51.872 52.037 -0.073 0.000 0.753 10 A CB -0.249 18.716 19.000 -0.059 0.000 0.826 10 A HN 0.532 nan 8.150 nan 0.000 0.469 11 L N 0.088 121.209 121.223 -0.171 0.000 2.439 11 L HA 0.317 4.662 4.340 0.008 0.000 0.259 11 L C -2.243 174.520 176.870 -0.178 0.000 1.129 11 L CA -2.216 52.456 54.840 -0.279 0.000 0.803 11 L CB 0.185 41.965 42.059 -0.465 0.000 1.161 11 L HN -0.013 nan 8.230 nan 0.000 0.462 12 P HA 0.029 nan 4.420 nan 0.000 0.268 12 P C -1.962 175.306 177.300 -0.053 0.000 1.208 12 P CA -0.924 62.137 63.100 -0.064 0.000 0.777 12 P CB 0.041 31.734 31.700 -0.012 0.000 0.875 13 P HA -0.187 nan 4.420 nan 0.000 0.219 13 P C 0.754 178.055 177.300 0.002 0.000 1.146 13 P CA 1.521 64.612 63.100 -0.016 0.000 0.808 13 P CB 0.172 31.868 31.700 -0.007 0.000 0.779 14 E N 0.326 120.538 120.200 0.021 0.000 2.265 14 E HA -0.075 4.280 4.350 0.008 0.000 0.196 14 E C 2.233 178.871 176.600 0.064 0.000 0.996 14 E CA 1.243 57.673 56.400 0.051 0.000 0.832 14 E CB -1.019 28.726 29.700 0.076 0.000 0.756 14 E HN 0.272 nan 8.360 nan 0.000 0.491 15 A N 0.126 122.968 122.820 0.036 0.000 1.930 15 A HA -0.163 4.162 4.320 0.008 0.000 0.217 15 A C 2.291 179.891 177.584 0.026 0.000 1.175 15 A CA 1.807 53.869 52.037 0.041 0.000 0.627 15 A CB -0.769 18.173 19.000 -0.098 0.000 0.815 15 A HN 0.243 nan 8.150 nan 0.000 0.443 16 T N 0.294 114.848 114.554 -0.001 0.000 2.777 16 T HA -0.111 4.243 4.350 0.008 0.000 0.266 16 T C 1.477 176.184 174.700 0.012 0.000 1.040 16 T CA 1.436 63.534 62.100 -0.004 0.000 1.141 16 T CB -0.387 68.472 68.868 -0.015 0.000 0.868 16 T HN 0.460 nan 8.240 nan 0.000 0.444 17 D N 1.113 121.529 120.400 0.027 0.000 2.104 17 D HA -0.081 4.564 4.640 0.008 0.000 0.194 17 D C 2.315 178.651 176.300 0.059 0.000 0.994 17 D CA 1.318 55.340 54.000 0.037 0.000 0.830 17 D CB -0.624 40.206 40.800 0.050 0.000 0.959 17 D HN 0.330 nan 8.370 nan 0.000 0.452 18 T N 1.326 115.931 114.554 0.086 0.000 2.746 18 T HA -0.084 4.271 4.350 0.008 0.000 0.267 18 T C 2.243 176.975 174.700 0.053 0.000 1.039 18 T CA 0.546 62.715 62.100 0.116 0.000 1.142 18 T CB -0.300 68.656 68.868 0.146 0.000 0.866 18 T HN 0.129 nan 8.240 nan 0.000 0.444 19 L N 1.096 122.333 121.223 0.024 0.000 2.083 19 L HA -0.106 4.239 4.340 0.008 0.000 0.209 19 L C 2.542 179.396 176.870 -0.027 0.000 1.083 19 L CA 0.928 55.758 54.840 -0.016 0.000 0.752 19 L CB -0.551 41.500 42.059 -0.013 0.000 0.899 19 L HN 0.237 nan 8.230 nan 0.000 0.433 20 N N 0.034 118.726 118.700 -0.013 0.000 2.188 20 N HA -0.107 4.638 4.740 0.008 0.000 0.184 20 N C 1.917 177.401 175.510 -0.043 0.000 1.018 20 N CA 1.115 54.148 53.050 -0.028 0.000 0.858 20 N CB -0.128 38.345 38.487 -0.023 0.000 0.989 20 N HN 0.329 nan 8.380 nan 0.000 0.426 21 L N 0.496 121.707 121.223 -0.019 0.000 2.156 21 L HA 0.024 4.369 4.340 0.008 0.000 0.208 21 L C 2.092 178.946 176.870 -0.028 0.000 1.095 21 L CA 0.550 55.351 54.840 -0.066 0.000 0.770 21 L CB -0.228 41.856 42.059 0.042 0.000 0.914 21 L HN 0.074 nan 8.230 nan 0.000 0.439 22 I N 0.012 120.591 120.570 0.014 0.000 2.252 22 I HA -0.256 3.918 4.170 0.008 0.000 0.245 22 I C 2.792 178.871 176.117 -0.065 0.000 1.102 22 I CA 1.090 62.332 61.300 -0.096 0.000 1.385 22 I CB -0.381 37.421 38.000 -0.330 0.000 1.064 22 I HN 0.186 nan 8.210 nan 0.000 0.414 23 A N 0.580 123.360 122.820 -0.067 0.000 1.933 23 A HA -0.206 4.119 4.320 0.008 0.000 0.218 23 A C 2.380 179.929 177.584 -0.059 0.000 1.175 23 A CA 2.180 54.182 52.037 -0.058 0.000 0.628 23 A CB -0.642 18.327 19.000 -0.051 0.000 0.814 23 A HN 0.521 nan 8.150 nan 0.000 0.444 24 S N -1.865 113.785 115.700 -0.084 0.000 2.575 24 S HA 0.180 4.655 4.470 0.008 0.000 0.215 24 S C 0.375 174.897 174.600 -0.130 0.000 0.966 24 S CA 0.816 58.955 58.200 -0.101 0.000 0.911 24 S CB -0.147 62.980 63.200 -0.121 0.000 0.780 24 S HN 0.515 nan 8.310 nan 0.000 0.514 25 D N 0.919 121.250 120.400 -0.116 0.000 2.705 25 D HA 0.023 4.668 4.640 0.008 0.000 0.240 25 D C 0.525 176.559 176.300 -0.443 0.000 1.137 25 D CA 1.498 55.462 54.000 -0.060 0.000 0.677 25 D CB -1.436 39.388 40.800 0.039 0.000 1.049 25 D HN 1.189 nan 8.370 nan 0.000 0.427 26 G N -1.068 107.101 108.800 -1.052 0.000 2.660 26 G HA2 -0.119 3.845 3.960 0.008 0.000 0.247 26 G HA3 -0.119 3.845 3.960 0.008 0.000 0.247 26 G C -2.425 172.173 174.900 -0.504 0.000 1.328 26 G CA -0.527 43.830 45.100 -1.239 0.000 0.884 26 G HN 0.351 nan 8.290 nan 0.000 0.531 27 P HA 0.499 nan 4.420 nan 0.000 0.268 27 P C -0.308 176.790 177.300 -0.338 0.000 1.205 27 P CA 0.098 63.025 63.100 -0.288 0.000 0.771 27 P CB 0.166 31.794 31.700 -0.120 0.000 0.858 28 F N 3.626 123.610 119.950 0.056 0.000 2.399 28 F HA 0.301 4.832 4.527 0.007 0.000 0.328 28 F C -0.470 175.351 175.800 0.033 0.000 1.084 28 F CA -1.741 56.307 58.000 0.081 0.000 1.053 28 F CB 0.013 39.104 39.000 0.152 0.000 1.209 28 F HN 0.351 nan 8.300 nan 0.000 0.502 29 P HA -0.111 nan 4.420 nan 0.000 0.220 29 P C -0.546 176.635 177.300 -0.198 0.000 1.152 29 P CA 1.403 64.471 63.100 -0.053 0.000 0.812 29 P CB 0.251 31.882 31.700 -0.115 0.000 0.792 30 Y N 0.138 120.529 120.300 0.153 0.000 2.429 30 Y HA 0.195 4.749 4.550 0.008 0.000 0.342 30 Y C 2.005 177.960 175.900 0.092 0.000 1.004 30 Y CA -0.481 57.679 58.100 0.100 0.000 1.075 30 Y CB 1.650 40.153 38.460 0.072 0.000 1.214 30 Y HN -0.157 nan 8.280 nan 0.000 0.455 31 S N 0.166 116.010 115.700 0.240 0.000 2.447 31 S HA -0.149 4.326 4.470 0.008 0.000 0.233 31 S C 1.223 175.886 174.600 0.104 0.000 1.006 31 S CA 0.973 59.265 58.200 0.152 0.000 0.957 31 S CB -0.015 63.257 63.200 0.119 0.000 0.773 31 S HN 0.701 nan 8.310 nan 0.000 0.507 32 Q N 1.310 121.173 119.800 0.104 0.000 2.444 32 Q HA 0.178 4.522 4.340 0.008 0.000 0.206 32 Q C -0.560 175.397 176.000 -0.072 0.000 0.948 32 Q CA 0.356 56.170 55.803 0.018 0.000 0.946 32 Q CB -0.297 28.445 28.738 0.007 0.000 1.027 32 Q HN 0.591 nan 8.270 nan 0.000 0.513 33 D N 0.205 120.562 120.400 -0.070 0.000 2.383 33 D HA 0.229 4.874 4.640 0.008 0.000 0.252 33 D C 1.090 177.043 176.300 -0.578 0.000 1.166 33 D CA 0.910 54.712 54.000 -0.330 0.000 0.879 33 D CB 0.930 41.571 40.800 -0.265 0.000 1.164 33 D HN 0.323 nan 8.370 nan 0.000 0.462 34 G N 1.043 109.243 108.800 -1.001 0.000 2.176 34 G HA2 -0.245 3.720 3.960 0.008 0.000 0.232 34 G HA3 -0.245 3.720 3.960 0.008 0.000 0.232 34 G C 0.489 175.231 174.900 -0.263 0.000 0.986 34 G CA 0.183 44.817 45.100 -0.776 0.000 0.643 34 G HN 0.673 nan 8.290 nan 0.000 0.522 35 V N -0.721 119.062 119.914 -0.219 0.000 3.051 35 V HA 0.710 4.835 4.120 0.008 0.000 0.306 35 V C 1.333 177.390 176.094 -0.062 0.000 1.083 35 V CA -0.657 61.605 62.300 -0.063 0.000 1.104 35 V CB 1.469 33.259 31.823 -0.055 0.000 1.027 35 V HN 0.633 nan 8.190 nan 0.000 0.483 36 V N 3.559 123.411 119.914 -0.104 0.000 2.655 36 V HA 0.128 4.253 4.120 0.008 0.000 0.300 36 V C 0.083 176.053 176.094 -0.207 0.000 1.044 36 V CA 0.154 62.242 62.300 -0.353 0.000 1.095 36 V CB 0.497 31.993 31.823 -0.544 0.000 0.952 36 V HN 0.796 nan 8.190 nan 0.000 0.485 37 F N 4.204 123.956 119.950 -0.332 0.000 2.391 37 F HA 0.341 4.873 4.527 0.007 0.000 0.359 37 F C 1.203 176.864 175.800 -0.232 0.000 1.122 37 F CA -0.470 57.383 58.000 -0.246 0.000 1.120 37 F CB 1.278 40.176 39.000 -0.171 0.000 1.142 37 F HN 0.620 nan 8.300 nan 0.000 0.483 38 Q N 2.857 122.201 119.800 -0.759 0.000 2.297 38 Q HA -0.138 4.206 4.340 0.008 0.000 0.204 38 Q C 0.513 176.088 176.000 -0.709 0.000 0.962 38 Q CA 0.889 56.361 55.803 -0.552 0.000 0.879 38 Q CB -0.187 28.386 28.738 -0.274 0.000 0.947 38 Q HN 0.799 nan 8.270 nan 0.000 0.462 39 N N 0.577 118.382 118.700 -1.493 0.000 2.738 39 N HA -0.218 4.527 4.740 0.008 0.000 0.249 39 N C -0.007 175.236 175.510 -0.444 0.000 1.047 39 N CA 0.457 52.922 53.050 -0.976 0.000 0.707 39 N CB -0.568 37.583 38.487 -0.561 0.000 0.937 39 N HN 0.287 nan 8.380 nan 0.000 0.545 40 R N -0.272 119.986 120.500 -0.404 0.000 2.159 40 R HA -0.129 4.216 4.340 0.008 0.000 0.237 40 R C 0.563 176.795 176.300 -0.114 0.000 1.131 40 R CA 1.540 57.519 56.100 -0.202 0.000 0.982 40 R CB -0.012 30.188 30.300 -0.167 0.000 0.868 40 R HN 0.409 nan 8.270 nan 0.000 0.453 41 E N -0.287 119.862 120.200 -0.084 0.000 2.463 41 E HA 0.107 4.461 4.350 0.008 0.000 0.193 41 E C 0.005 176.589 176.600 -0.026 0.000 1.041 41 E CA -0.023 56.362 56.400 -0.023 0.000 0.879 41 E CB 0.652 30.373 29.700 0.035 0.000 0.997 41 E HN 0.002 nan 8.360 nan 0.000 0.478 42 S N -0.707 114.953 115.700 -0.066 0.000 3.533 42 S HA -0.197 4.278 4.470 0.008 0.000 0.347 42 S C 1.312 175.881 174.600 -0.052 0.000 1.101 42 S CA 0.574 58.735 58.200 -0.066 0.000 1.009 42 S CB -1.784 61.390 63.200 -0.044 0.000 0.916 42 S HN 0.220 nan 8.310 nan 0.000 0.496 43 V N -0.240 119.654 119.914 -0.034 0.000 2.358 43 V HA -0.053 4.072 4.120 0.008 0.000 0.246 43 V C 1.386 177.406 176.094 -0.124 0.000 1.047 43 V CA 1.623 63.922 62.300 -0.001 0.000 1.035 43 V CB -0.289 31.634 31.823 0.165 0.000 0.658 43 V HN 0.538 nan 8.190 nan 0.000 0.452 44 L N -0.105 120.941 121.223 -0.295 0.000 2.439 44 L HA 0.351 4.696 4.340 0.008 0.000 0.259 44 L C -2.245 174.509 176.870 -0.195 0.000 1.129 44 L CA -1.927 52.647 54.840 -0.443 0.000 0.803 44 L CB 0.095 41.603 42.059 -0.917 0.000 1.161 44 L HN 0.017 nan 8.230 nan 0.000 0.462 45 P HA -0.025 nan 4.420 nan 0.000 0.265 45 P C -0.743 176.570 177.300 0.023 0.000 1.187 45 P CA 0.109 63.206 63.100 -0.004 0.000 0.766 45 P CB 0.281 32.000 31.700 0.031 0.000 0.820 46 T N 4.793 119.333 114.554 -0.025 0.000 2.853 46 T HA 0.161 4.516 4.350 0.008 0.000 0.298 46 T C 0.109 174.749 174.700 -0.100 0.000 0.978 46 T CA 0.057 62.137 62.100 -0.033 0.000 1.152 46 T CB -0.124 68.720 68.868 -0.040 0.000 0.914 46 T HN 0.320 nan 8.240 nan 0.000 0.539 47 Q N 1.374 121.111 119.800 -0.105 0.000 2.553 47 Q HA 0.434 4.779 4.340 0.008 0.000 0.293 47 Q C -0.418 175.518 176.000 -0.106 0.000 1.038 47 Q CA -0.814 54.827 55.803 -0.270 0.000 0.777 47 Q CB 1.930 30.199 28.738 -0.781 0.000 1.487 47 Q HN 0.554 nan 8.270 nan 0.000 0.426 48 S N 0.483 116.138 115.700 -0.074 0.000 2.579 48 S HA 0.103 4.578 4.470 0.008 0.000 0.275 48 S C -0.424 174.221 174.600 0.075 0.000 1.345 48 S CA -0.292 57.926 58.200 0.030 0.000 1.031 48 S CB -0.008 63.224 63.200 0.054 0.000 0.892 48 S HN 0.439 nan 8.310 nan 0.000 0.529 49 Y N 1.389 121.684 120.300 -0.009 0.000 2.620 49 Y HA 0.344 4.897 4.550 0.005 0.000 0.330 49 Y C 1.281 177.180 175.900 -0.003 0.000 1.186 49 Y CA 1.353 59.444 58.100 -0.015 0.000 1.467 49 Y CB -0.141 38.298 38.460 -0.035 0.000 1.262 49 Y HN 0.868 nan 8.280 nan 0.000 0.550 50 G N 3.819 112.274 108.800 -0.574 0.000 2.213 50 G HA2 -0.386 3.579 3.960 0.008 0.000 0.226 50 G HA3 -0.386 3.579 3.960 0.008 0.000 0.226 50 G C 0.671 175.441 174.900 -0.216 0.000 0.992 50 G CA 0.346 45.213 45.100 -0.388 0.000 0.632 50 G HN 0.768 nan 8.290 nan 0.000 0.511 51 Y N 0.770 120.901 120.300 -0.282 0.000 2.314 51 Y HA 0.392 4.944 4.550 0.003 0.000 0.293 51 Y C 0.953 176.660 175.900 -0.323 0.000 1.129 51 Y CA 1.061 58.981 58.100 -0.299 0.000 1.201 51 Y CB 0.098 38.288 38.460 -0.450 0.000 0.999 51 Y HN 0.293 nan 8.280 nan 0.000 0.541 52 Y N -0.142 120.169 120.300 0.017 0.000 2.387 52 Y HA 0.468 5.026 4.550 0.013 0.000 0.336 52 Y C -0.599 175.140 175.900 -0.269 0.000 1.067 52 Y CA -0.897 57.232 58.100 0.048 0.000 1.114 52 Y CB 1.104 39.706 38.460 0.235 0.000 1.208 52 Y HN -0.063 nan 8.280 nan 0.000 0.458 53 H N -0.357 118.864 119.070 0.251 0.000 2.768 53 H HA 0.441 5.001 4.556 0.006 0.000 0.371 53 H C -1.111 174.230 175.328 0.022 0.000 1.151 53 H CA -1.260 54.829 56.048 0.068 0.000 1.165 53 H CB 1.790 31.566 29.762 0.024 0.000 1.722 53 H HN 0.623 nan 8.280 nan 0.000 0.543 54 E N 1.500 121.620 120.200 -0.132 0.000 2.227 54 E HA 0.557 4.911 4.350 0.008 0.000 0.268 54 E C -1.405 174.864 176.600 -0.552 0.000 0.907 54 E CA -0.940 55.367 56.400 -0.154 0.000 0.786 54 E CB 2.117 31.803 29.700 -0.023 0.000 1.191 54 E HN 0.421 nan 8.360 nan 0.000 0.411 55 Y N 0.090 120.382 120.300 -0.014 0.000 2.492 55 Y HA 0.295 4.849 4.550 0.007 0.000 0.346 55 Y C -0.058 175.837 175.900 -0.008 0.000 0.997 55 Y CA -1.107 56.958 58.100 -0.058 0.000 1.025 55 Y CB 2.442 40.861 38.460 -0.068 0.000 1.263 55 Y HN 0.442 nan 8.280 nan 0.000 0.454 56 T N 1.591 116.236 114.554 0.151 0.000 2.919 56 T HA 0.258 4.613 4.350 0.008 0.000 0.302 56 T C -0.146 174.655 174.700 0.168 0.000 1.031 56 T CA -0.096 62.072 62.100 0.114 0.000 1.127 56 T CB 0.322 69.285 68.868 0.159 0.000 0.952 56 T HN 0.553 nan 8.240 nan 0.000 0.540 57 T N 4.027 118.648 114.554 0.111 0.000 2.893 57 T HA 0.388 4.743 4.350 0.008 0.000 0.324 57 T C 0.692 175.468 174.700 0.126 0.000 1.082 57 T CA -0.518 61.671 62.100 0.148 0.000 0.983 57 T CB 0.032 69.019 68.868 0.198 0.000 1.005 57 T HN 0.442 nan 8.240 nan 0.000 0.475 58 I N 3.059 123.722 120.570 0.156 0.000 2.845 58 I HA -0.017 4.158 4.170 0.008 0.000 0.296 58 I C 0.747 176.927 176.117 0.105 0.000 1.216 58 I CA 0.662 62.054 61.300 0.153 0.000 1.438 58 I CB 0.386 38.483 38.000 0.161 0.000 1.342 58 I HN 0.449 nan 8.210 nan 0.000 0.577 59 T N 7.528 122.134 114.554 0.087 0.000 2.821 59 T HA 0.313 4.668 4.350 0.008 0.000 0.307 59 T C -2.234 172.501 174.700 0.059 0.000 1.034 59 T CA -1.217 60.920 62.100 0.061 0.000 0.953 59 T CB 0.956 69.847 68.868 0.038 0.000 0.968 59 T HN 0.309 nan 8.240 nan 0.000 0.462 60 P HA 0.283 nan 4.420 nan 0.000 0.265 60 P C 1.142 178.464 177.300 0.036 0.000 1.193 60 P CA 0.838 63.964 63.100 0.045 0.000 0.765 60 P CB 0.472 32.193 31.700 0.035 0.000 0.823 61 G N 1.819 110.641 108.800 0.036 0.000 2.268 61 G HA2 -0.202 3.762 3.960 0.008 0.000 0.240 61 G HA3 -0.202 3.762 3.960 0.008 0.000 0.240 61 G C 0.454 175.371 174.900 0.029 0.000 1.010 61 G CA -0.016 45.101 45.100 0.029 0.000 0.618 61 G HN 0.861 nan 8.290 nan 0.000 0.516 62 A N 0.641 123.481 122.820 0.034 0.000 2.425 62 A HA 0.648 4.973 4.320 0.008 0.000 0.249 62 A C 1.383 178.990 177.584 0.039 0.000 1.084 62 A CA 0.927 52.982 52.037 0.030 0.000 0.781 62 A CB 0.209 19.225 19.000 0.026 0.000 1.019 62 A HN 1.134 nan 8.150 nan 0.000 0.490 63 R N 1.102 121.620 120.500 0.030 0.000 2.276 63 R HA 0.056 4.401 4.340 0.008 0.000 0.196 63 R C 0.637 176.962 176.300 0.041 0.000 0.961 63 R CA 1.070 57.191 56.100 0.036 0.000 1.024 63 R CB -0.484 29.831 30.300 0.025 0.000 0.940 63 R HN 0.690 nan 8.270 nan 0.000 0.480 64 T N -2.873 111.696 114.554 0.026 0.000 2.844 64 T HA 0.337 4.692 4.350 0.008 0.000 0.274 64 T C 0.822 175.510 174.700 -0.021 0.000 0.991 64 T CA -1.060 61.044 62.100 0.006 0.000 0.983 64 T CB 1.591 70.452 68.868 -0.013 0.000 1.310 64 T HN -0.022 nan 8.240 nan 0.000 0.596 65 R N 0.096 120.523 120.500 -0.123 0.000 2.328 65 R HA 0.242 4.587 4.340 0.008 0.000 0.207 65 R C 1.423 177.645 176.300 -0.129 0.000 1.056 65 R CA 0.842 56.771 56.100 -0.284 0.000 1.016 65 R CB -1.024 28.982 30.300 -0.490 0.000 0.872 65 R HN 1.015 nan 8.270 nan 0.000 0.471 66 G N -0.282 108.485 108.800 -0.056 0.000 2.681 66 G HA2 -0.313 3.652 3.960 0.008 0.000 0.220 66 G HA3 -0.313 3.652 3.960 0.008 0.000 0.220 66 G C 0.360 175.247 174.900 -0.023 0.000 1.353 66 G CA 0.029 45.110 45.100 -0.031 0.000 0.872 66 G HN 0.252 nan 8.290 nan 0.000 0.557 67 T N -2.369 112.153 114.554 -0.053 0.000 3.085 67 T HA 0.472 4.827 4.350 0.008 0.000 0.264 67 T C 0.758 175.279 174.700 -0.297 0.000 1.019 67 T CA 0.334 62.373 62.100 -0.101 0.000 0.910 67 T CB 0.151 68.981 68.868 -0.062 0.000 1.059 67 T HN 0.686 nan 8.240 nan 0.000 0.542 68 R N 1.597 121.951 120.500 -0.244 0.000 2.346 68 R HA 0.726 5.071 4.340 0.008 0.000 0.311 68 R C -0.227 175.886 176.300 -0.311 0.000 0.983 68 R CA -0.741 55.171 56.100 -0.314 0.000 0.880 68 R CB 1.068 31.323 30.300 -0.075 0.000 1.100 68 R HN 0.154 nan 8.270 nan 0.000 0.453 69 R N 2.668 122.892 120.500 -0.459 0.000 2.764 69 R HA 0.489 4.834 4.340 0.008 0.000 0.270 69 R C -0.865 175.350 176.300 -0.142 0.000 1.014 69 R CA -0.883 55.068 56.100 -0.247 0.000 0.904 69 R CB 1.779 31.891 30.300 -0.313 0.000 1.236 69 R HN 0.492 nan 8.270 nan 0.000 0.466 70 I N 2.277 122.899 120.570 0.086 0.000 2.418 70 I HA 0.341 4.516 4.170 0.008 0.000 0.287 70 I C -0.689 175.577 176.117 0.248 0.000 1.008 70 I CA -1.004 60.414 61.300 0.197 0.000 1.104 70 I CB 1.756 39.888 38.000 0.220 0.000 1.264 70 I HN 0.306 nan 8.210 nan 0.000 0.438 71 I N 5.481 126.199 120.570 0.247 0.000 2.354 71 I HA 0.267 4.442 4.170 0.008 0.000 0.292 71 I C 0.585 176.909 176.117 0.344 0.000 0.989 71 I CA -0.175 61.258 61.300 0.222 0.000 1.188 71 I CB 1.889 39.837 38.000 -0.086 0.000 1.342 71 I HN 0.526 nan 8.210 nan 0.000 0.457 72 T N 2.308 117.094 114.554 0.387 0.000 2.907 72 T HA 0.867 5.222 4.350 0.008 0.000 0.284 72 T C 0.144 175.066 174.700 0.370 0.000 1.004 72 T CA -0.740 61.543 62.100 0.306 0.000 1.063 72 T CB 1.592 70.609 68.868 0.247 0.000 0.992 72 T HN 0.692 nan 8.240 nan 0.000 0.483 73 G N 0.317 109.251 108.800 0.224 0.000 2.597 73 G HA2 0.473 4.437 3.960 0.008 0.000 0.317 73 G HA3 0.473 4.437 3.960 0.008 0.000 0.317 73 G C 0.231 174.948 174.900 -0.305 0.000 1.230 73 G CA -0.869 44.259 45.100 0.047 0.000 0.996 73 G HN 0.780 nan 8.290 nan 0.000 0.490 74 E N -0.385 119.301 120.200 -0.856 0.000 2.371 74 E HA 0.135 4.489 4.350 0.008 0.000 0.194 74 E C 1.444 177.932 176.600 -0.187 0.000 1.012 74 E CA 0.254 56.348 56.400 -0.511 0.000 0.860 74 E CB 0.295 29.602 29.700 -0.654 0.000 0.811 74 E HN 0.459 nan 8.360 nan 0.000 0.502 75 A N 1.532 124.314 122.820 -0.065 0.000 2.386 75 A HA 0.144 4.469 4.320 0.008 0.000 0.248 75 A C 0.345 177.918 177.584 -0.018 0.000 1.082 75 A CA -0.242 51.802 52.037 0.012 0.000 0.789 75 A CB 0.285 19.337 19.000 0.086 0.000 1.025 75 A HN -0.040 nan 8.150 nan 0.000 0.490 76 T N 2.442 116.988 114.554 -0.012 0.000 2.831 76 T HA 0.201 4.556 4.350 0.008 0.000 0.291 76 T C 0.539 175.221 174.700 -0.030 0.000 0.981 76 T CA 0.985 63.072 62.100 -0.022 0.000 1.174 76 T CB -0.037 68.823 68.868 -0.014 0.000 0.929 76 T HN 0.714 nan 8.240 nan 0.000 0.532 77 Q N 0.035 119.809 119.800 -0.042 0.000 2.481 77 Q HA -0.213 4.132 4.340 0.008 0.000 0.258 77 Q C 0.172 176.117 176.000 -0.092 0.000 0.961 77 Q CA 0.805 56.574 55.803 -0.056 0.000 1.121 77 Q CB -0.991 27.721 28.738 -0.043 0.000 1.503 77 Q HN 0.831 nan 8.270 nan 0.000 0.544 78 E N 1.624 121.767 120.200 -0.096 0.000 1.814 78 E HA 0.058 4.412 4.350 0.008 0.000 0.264 78 E C -0.826 175.620 176.600 -0.258 0.000 1.179 78 E CA -0.032 56.258 56.400 -0.184 0.000 0.972 78 E CB 0.395 30.070 29.700 -0.041 0.000 1.077 78 E HN 0.078 nan 8.360 nan 0.000 0.417 79 D N 3.956 124.152 120.400 -0.341 0.000 2.629 79 D HA 0.168 4.812 4.640 0.008 0.000 0.250 79 D C -1.050 175.089 176.300 -0.270 0.000 1.126 79 D CA -0.414 53.464 54.000 -0.202 0.000 0.852 79 D CB 1.128 41.889 40.800 -0.064 0.000 1.335 79 D HN 0.350 nan 8.370 nan 0.000 0.518 80 Y N 0.929 121.322 120.300 0.154 0.000 2.377 80 Y HA 0.330 4.883 4.550 0.006 0.000 0.339 80 Y C -0.328 175.743 175.900 0.284 0.000 1.011 80 Y CA -1.031 57.191 58.100 0.204 0.000 1.093 80 Y CB 1.408 39.941 38.460 0.122 0.000 1.201 80 Y HN 0.325 nan 8.280 nan 0.000 0.455 81 Y N 1.705 122.189 120.300 0.307 0.000 2.377 81 Y HA 0.577 5.132 4.550 0.008 0.000 0.339 81 Y C -0.411 175.516 175.900 0.045 0.000 1.011 81 Y CA -0.632 57.557 58.100 0.149 0.000 1.093 81 Y CB 1.724 40.224 38.460 0.067 0.000 1.201 81 Y HN 0.636 nan 8.280 nan 0.000 0.455 82 T N 3.427 117.446 114.554 -0.892 0.000 2.861 82 T HA 0.521 4.876 4.350 0.008 0.000 0.287 82 T C 0.345 174.370 174.700 -1.126 0.000 1.003 82 T CA -0.087 61.430 62.100 -0.971 0.000 0.977 82 T CB 0.927 69.038 68.868 -1.261 0.000 0.996 82 T HN 0.898 nan 8.240 nan 0.000 0.448 83 G N 1.973 110.376 108.800 -0.662 0.000 3.228 83 G HA2 0.201 4.166 3.960 0.008 0.000 0.245 83 G HA3 0.201 4.166 3.960 0.008 0.000 0.245 83 G C 0.094 174.832 174.900 -0.270 0.000 1.051 83 G CA -0.207 44.660 45.100 -0.388 0.000 0.809 83 G HN 0.766 nan 8.290 nan 0.000 0.531 84 D N -1.597 118.609 120.400 -0.324 0.000 2.891 84 D HA 0.116 4.761 4.640 0.008 0.000 0.312 84 D C 0.498 176.684 176.300 -0.190 0.000 1.354 84 D CA -1.159 52.718 54.000 -0.206 0.000 0.838 84 D CB -0.892 39.819 40.800 -0.149 0.000 1.117 84 D HN 0.175 nan 8.370 nan 0.000 0.473 85 H N 1.130 119.919 119.070 -0.469 0.000 2.672 85 H HA -0.285 4.276 4.556 0.009 0.000 0.325 85 H C -0.503 174.563 175.328 -0.436 0.000 1.158 85 H CA 1.107 56.816 56.048 -0.565 0.000 1.134 85 H CB -1.309 28.314 29.762 -0.231 0.000 1.553 85 H HN 0.472 nan 8.280 nan 0.000 0.419 86 Y N -3.936 116.127 120.300 -0.394 0.000 4.929 86 Y HA -0.388 4.167 4.550 0.008 0.000 0.253 86 Y C 1.806 177.572 175.900 -0.224 0.000 0.946 86 Y CA 1.484 59.361 58.100 -0.371 0.000 1.905 86 Y CB -2.050 36.453 38.460 0.072 0.000 1.400 86 Y HN 0.475 nan 8.280 nan 0.000 0.531 87 A N 0.027 122.769 122.820 -0.129 0.000 1.873 87 A HA 0.155 4.479 4.320 0.008 0.000 0.215 87 A C 1.459 178.997 177.584 -0.076 0.000 1.186 87 A CA 2.009 54.022 52.037 -0.039 0.000 0.616 87 A CB -0.312 18.662 19.000 -0.044 0.000 0.823 87 A HN 0.759 nan 8.150 nan 0.000 0.442 88 T N -4.353 110.045 114.554 -0.259 0.000 2.896 88 T HA 0.691 5.046 4.350 0.008 0.000 0.297 88 T C -0.916 173.536 174.700 -0.413 0.000 1.108 88 T CA -0.729 61.274 62.100 -0.161 0.000 1.004 88 T CB 1.518 70.343 68.868 -0.073 0.000 1.159 88 T HN 0.096 nan 8.240 nan 0.000 0.499 89 F N 0.125 120.060 119.950 -0.025 0.000 2.599 89 F HA 0.729 5.263 4.527 0.011 0.000 0.311 89 F C 0.146 175.997 175.800 0.085 0.000 1.076 89 F CA -0.765 57.233 58.000 -0.002 0.000 0.937 89 F CB 2.896 41.848 39.000 -0.079 0.000 1.282 89 F HN 0.680 nan 8.300 nan 0.000 0.460 90 S N 2.042 117.964 115.700 0.369 0.000 2.538 90 S HA 0.536 5.011 4.470 0.008 0.000 0.288 90 S C -1.413 173.407 174.600 0.366 0.000 1.108 90 S CA -0.566 57.816 58.200 0.303 0.000 0.971 90 S CB 1.913 65.245 63.200 0.220 0.000 1.041 90 S HN 0.532 nan 8.310 nan 0.000 0.483 91 L N 4.237 125.643 121.223 0.306 0.000 2.360 91 L HA 0.450 4.795 4.340 0.008 0.000 0.276 91 L C -0.677 176.246 176.870 0.087 0.000 1.121 91 L CA 0.197 55.145 54.840 0.180 0.000 0.845 91 L CB -0.129 42.008 42.059 0.130 0.000 1.143 91 L HN 0.590 nan 8.230 nan 0.000 0.452 92 I N 4.738 125.329 120.570 0.034 0.000 2.496 92 I HA 0.110 4.284 4.170 0.008 0.000 0.285 92 I C -0.008 176.102 176.117 -0.012 0.000 1.080 92 I CA -0.007 61.304 61.300 0.018 0.000 1.404 92 I CB 0.601 38.611 38.000 0.016 0.000 1.403 92 I HN 0.582 nan 8.210 nan 0.000 0.539 93 D N 6.433 126.828 120.400 -0.008 0.000 2.454 93 D HA 0.144 4.789 4.640 0.008 0.000 0.225 93 D C 0.462 176.750 176.300 -0.020 0.000 1.081 93 D CA -0.274 53.719 54.000 -0.012 0.000 0.864 93 D CB 1.144 41.942 40.800 -0.003 0.000 1.040 93 D HN 0.492 nan 8.370 nan 0.000 0.517 94 Q N 1.149 120.935 119.800 -0.023 0.000 2.482 94 Q HA -0.027 4.318 4.340 0.008 0.000 0.209 94 Q C 1.451 177.439 176.000 -0.021 0.000 0.961 94 Q CA 0.702 56.490 55.803 -0.025 0.000 0.945 94 Q CB 0.295 29.017 28.738 -0.026 0.000 1.012 94 Q HN 0.513 nan 8.270 nan 0.000 0.515 95 T N -3.246 111.298 114.554 -0.017 0.000 3.107 95 T HA 0.121 4.476 4.350 0.008 0.000 0.249 95 T C 0.801 175.492 174.700 -0.014 0.000 1.096 95 T CA -0.133 61.958 62.100 -0.014 0.000 1.012 95 T CB -0.351 68.511 68.868 -0.011 0.000 0.977 95 T HN 0.356 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.590 118.600 -0.016 0.000 2.653 96 c HA 0.000 4.575 4.570 0.008 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568