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 3m1d_1_B DATA FIRST_RESID 41 DATA SEQUENCE YDFSCELYRM STYSTFPAGV PVSERSLARA GFYYTGVNDK VKCFCCGLML DATA SEQUENCE DNWKLGDSPI QKHKQLYPSC SFIQNLV 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.000 41 Y C 0.000 176.008 175.900 0.180 0.000 0.000 41 Y CA 0.000 58.186 58.100 0.144 0.000 0.000 41 Y CB 0.000 38.541 38.460 0.135 0.000 0.000 42 D N -0.048 120.080 120.400 -0.453 0.000 2.363 42 D HA 0.058 4.697 4.640 -0.002 0.000 0.214 42 D C 1.387 177.753 176.300 0.110 0.000 1.093 42 D CA 0.134 54.006 54.000 -0.213 0.000 0.837 42 D CB -0.113 40.476 40.800 -0.351 0.000 0.948 42 D HN 0.312 nan 8.370 nan 0.000 0.507 43 F N 1.423 121.529 119.950 0.261 0.000 2.025 43 F HA -0.238 4.287 4.527 -0.002 0.000 0.297 43 F C 2.432 178.284 175.800 0.086 0.000 1.132 43 F CA 2.263 60.391 58.000 0.213 0.000 1.191 43 F CB -0.847 38.275 39.000 0.204 0.000 0.963 43 F HN 0.079 nan 8.300 nan 0.000 0.481 44 S N -0.506 115.122 115.700 -0.120 0.000 2.406 44 S HA -0.176 4.293 4.470 -0.002 0.000 0.228 44 S C 2.241 176.742 174.600 -0.165 0.000 1.020 44 S CA 1.064 59.118 58.200 -0.243 0.000 0.965 44 S CB -1.617 61.549 63.200 -0.055 0.000 0.798 44 S HN 0.519 nan 8.310 nan 0.000 0.488 45 C N 1.930 121.148 119.300 -0.137 0.000 2.413 45 C HA -0.043 4.416 4.460 -0.002 0.000 0.276 45 C C 2.779 177.614 174.990 -0.259 0.000 1.236 45 C CA 1.140 60.027 59.018 -0.217 0.000 1.735 45 C CB -1.517 26.018 27.740 -0.342 0.000 2.031 45 C HN 0.791 nan 8.230 nan 0.000 0.474 46 E N 0.471 120.510 120.200 -0.268 0.000 2.077 46 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 46 E C 1.951 178.458 176.600 -0.154 0.000 0.989 46 E CA 1.049 57.322 56.400 -0.212 0.000 0.800 46 E CB -0.055 29.578 29.700 -0.113 0.000 0.746 46 E HN 0.364 nan 8.360 nan 0.000 0.452 47 L N 0.453 121.561 121.223 -0.192 0.000 2.046 47 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 47 L C 2.308 179.112 176.870 -0.109 0.000 1.077 47 L CA 1.683 56.419 54.840 -0.173 0.000 0.747 47 L CB -1.539 40.361 42.059 -0.265 0.000 0.896 47 L HN 0.346 nan 8.230 nan 0.000 0.432 48 Y N 0.806 121.000 120.300 -0.177 0.000 2.145 48 Y HA -0.253 4.295 4.550 -0.002 0.000 0.286 48 Y C 2.739 178.574 175.900 -0.108 0.000 1.145 48 Y CA 1.668 59.682 58.100 -0.144 0.000 1.148 48 Y CB -0.155 38.204 38.460 -0.168 0.000 0.981 48 Y HN 0.071 nan 8.280 nan 0.000 0.507 49 R N -0.282 120.111 120.500 -0.179 0.000 2.091 49 R HA -0.197 4.142 4.340 -0.002 0.000 0.238 49 R C 2.381 178.661 176.300 -0.034 0.000 1.136 49 R CA 2.023 58.042 56.100 -0.135 0.000 0.959 49 R CB -0.521 29.789 30.300 0.018 0.000 0.856 49 R HN 0.434 nan 8.270 nan 0.000 0.437 50 M N 0.674 120.260 119.600 -0.023 0.000 2.106 50 M HA -0.205 4.274 4.480 -0.002 0.000 0.259 50 M C 2.553 178.870 176.300 0.028 0.000 1.068 50 M CA 2.157 57.480 55.300 0.039 0.000 1.100 50 M CB -0.367 32.200 32.600 -0.055 0.000 1.351 50 M HN 0.229 nan 8.290 nan 0.000 0.404 51 S N -0.473 115.148 115.700 -0.131 0.000 2.419 51 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 51 S C 1.816 176.314 174.600 -0.169 0.000 1.019 51 S CA 1.663 59.773 58.200 -0.150 0.000 0.982 51 S CB -1.233 61.849 63.200 -0.197 0.000 0.789 51 S HN 0.644 nan 8.310 nan 0.000 0.490 52 T N -2.281 112.098 114.554 -0.292 0.000 3.072 52 T HA 0.021 4.369 4.350 -0.002 0.000 0.266 52 T C 1.149 175.744 174.700 -0.175 0.000 1.127 52 T CA 0.498 62.426 62.100 -0.287 0.000 1.107 52 T CB -0.808 67.834 68.868 -0.377 0.000 0.910 52 T HN 0.542 nan 8.240 nan 0.000 0.513 53 Y N 2.371 122.650 120.300 -0.036 0.000 2.502 53 Y HA 0.179 4.727 4.550 -0.002 0.000 0.295 53 Y C 2.688 178.612 175.900 0.039 0.000 1.193 53 Y CA 0.046 58.109 58.100 -0.062 0.000 1.295 53 Y CB -0.353 37.932 38.460 -0.291 0.000 1.059 53 Y HN 0.401 nan 8.280 nan 0.000 0.514 54 S N -0.745 115.037 115.700 0.137 0.000 2.392 54 S HA -0.227 4.242 4.470 -0.002 0.000 0.232 54 S C 1.635 176.324 174.600 0.148 0.000 1.041 54 S CA 1.831 60.096 58.200 0.109 0.000 1.026 54 S CB -0.995 62.240 63.200 0.059 0.000 0.845 54 S HN 0.501 nan 8.310 nan 0.000 0.465 55 T N -2.280 112.409 114.554 0.224 0.000 3.248 55 T HA 0.419 4.768 4.350 -0.002 0.000 0.271 55 T C -0.282 174.607 174.700 0.316 0.000 1.005 55 T CA -0.763 61.483 62.100 0.245 0.000 0.902 55 T CB -0.691 68.317 68.868 0.233 0.000 1.102 55 T HN 0.182 nan 8.240 nan 0.000 0.548 56 F N 3.839 123.776 119.950 -0.021 0.000 2.467 56 F HA 0.456 4.981 4.527 -0.002 0.000 0.362 56 F C -2.095 173.632 175.800 -0.123 0.000 1.090 56 F CA -2.858 54.967 58.000 -0.292 0.000 1.202 56 F CB 0.496 39.346 39.000 -0.249 0.000 1.113 56 F HN 0.039 nan 8.300 nan 0.000 0.541 57 P HA 0.004 nan 4.420 nan 0.000 0.263 57 P C -0.078 177.060 177.300 -0.271 0.000 1.175 57 P CA 0.381 63.301 63.100 -0.300 0.000 0.761 57 P CB 0.631 32.120 31.700 -0.351 0.000 0.794 58 A N 3.616 126.360 122.820 -0.127 0.000 2.067 58 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 58 A C 2.154 179.684 177.584 -0.090 0.000 1.158 58 A CA 1.657 53.647 52.037 -0.078 0.000 0.661 58 A CB -1.188 17.788 19.000 -0.040 0.000 0.801 58 A HN 0.642 nan 8.150 nan 0.000 0.452 59 G N -0.591 108.140 108.800 -0.116 0.000 2.598 59 G HA2 0.218 4.177 3.960 -0.002 0.000 0.215 59 G HA3 0.218 4.177 3.960 -0.002 0.000 0.215 59 G C 0.500 175.346 174.900 -0.091 0.000 1.131 59 G CA 0.500 45.547 45.100 -0.088 0.000 0.785 59 G HN 0.266 nan 8.290 nan 0.000 0.539 60 V N 1.832 121.655 119.914 -0.153 0.000 2.479 60 V HA 0.108 4.226 4.120 -0.002 0.000 0.281 60 V C -1.167 174.913 176.094 -0.023 0.000 1.031 60 V CA -0.846 61.390 62.300 -0.108 0.000 1.038 60 V CB 1.373 33.049 31.823 -0.244 0.000 0.981 60 V HN 0.096 nan 8.190 nan 0.000 0.478 61 P HA 0.051 nan 4.420 nan 0.000 0.252 61 P C -0.147 177.160 177.300 0.011 0.000 1.265 61 P CA 0.465 63.578 63.100 0.021 0.000 0.775 61 P CB -0.067 31.661 31.700 0.046 0.000 1.128 62 V N -4.151 115.752 119.914 -0.018 0.000 2.680 62 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 62 V C -0.025 175.974 176.094 -0.158 0.000 1.052 62 V CA -1.208 61.022 62.300 -0.117 0.000 0.908 62 V CB 1.943 33.597 31.823 -0.283 0.000 1.001 62 V HN -0.135 nan 8.190 nan 0.000 0.431 63 S N 2.265 117.855 115.700 -0.183 0.000 2.488 63 S HA 0.184 4.653 4.470 -0.002 0.000 0.278 63 S C 1.021 175.406 174.600 -0.359 0.000 1.259 63 S CA 0.160 58.240 58.200 -0.201 0.000 1.061 63 S CB 0.499 63.609 63.200 -0.150 0.000 0.910 63 S HN 0.942 nan 8.310 nan 0.000 0.491 64 E N 3.816 123.752 120.200 -0.440 0.000 2.147 64 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 64 E C 2.039 178.180 176.600 -0.765 0.000 1.005 64 E CA 1.721 57.583 56.400 -0.897 0.000 0.810 64 E CB -0.069 29.150 29.700 -0.802 0.000 0.736 64 E HN 0.717 nan 8.360 nan 0.000 0.460 65 R N 0.209 120.461 120.500 -0.413 0.000 2.092 65 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 65 R C 2.325 178.506 176.300 -0.200 0.000 1.119 65 R CA 1.587 57.529 56.100 -0.264 0.000 0.970 65 R CB -0.115 30.091 30.300 -0.157 0.000 0.864 65 R HN 0.297 nan 8.270 nan 0.000 0.440 66 S N 0.134 115.716 115.700 -0.197 0.000 2.383 66 S HA -0.103 4.366 4.470 -0.002 0.000 0.227 66 S C 2.029 176.571 174.600 -0.096 0.000 1.026 66 S CA 0.872 59.003 58.200 -0.114 0.000 0.981 66 S CB -0.470 62.664 63.200 -0.109 0.000 0.818 66 S HN 0.291 nan 8.310 nan 0.000 0.472 67 L N 1.611 122.686 121.223 -0.247 0.000 2.012 67 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 67 L C 3.236 180.155 176.870 0.081 0.000 1.073 67 L CA 1.443 56.194 54.840 -0.148 0.000 0.748 67 L CB -0.892 40.892 42.059 -0.458 0.000 0.891 67 L HN 0.480 nan 8.230 nan 0.000 0.431 68 A N -0.135 122.633 122.820 -0.085 0.000 1.898 68 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 68 A C 2.422 180.030 177.584 0.040 0.000 1.181 68 A CA 1.726 53.780 52.037 0.028 0.000 0.620 68 A CB -0.587 18.388 19.000 -0.042 0.000 0.819 68 A HN 0.354 nan 8.150 nan 0.000 0.442 69 R N -0.290 120.238 120.500 0.047 0.000 2.120 69 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 69 R C 1.936 178.400 176.300 0.273 0.000 1.123 69 R CA 1.299 57.477 56.100 0.129 0.000 0.975 69 R CB -0.331 30.020 30.300 0.085 0.000 0.866 69 R HN 0.422 nan 8.270 nan 0.000 0.446 70 A N -0.674 122.312 122.820 0.277 0.000 2.235 70 A HA 0.185 4.504 4.320 -0.002 0.000 0.208 70 A C 1.355 179.182 177.584 0.405 0.000 1.172 70 A CA 0.870 53.147 52.037 0.399 0.000 0.786 70 A CB -0.147 19.145 19.000 0.487 0.000 0.804 70 A HN 0.604 nan 8.150 nan 0.000 0.479 71 G N -2.477 106.440 108.800 0.195 0.000 2.179 71 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.220 71 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.220 71 G C -0.109 174.716 174.900 -0.126 0.000 0.990 71 G CA -0.096 44.913 45.100 -0.152 0.000 0.646 71 G HN 0.299 nan 8.290 nan 0.000 0.517 72 F N 1.352 121.413 119.950 0.186 0.000 2.408 72 F HA 0.676 5.201 4.527 -0.004 0.000 0.344 72 F C 0.665 176.574 175.800 0.180 0.000 1.112 72 F CA -1.198 56.883 58.000 0.135 0.000 1.096 72 F CB 0.753 39.839 39.000 0.144 0.000 1.129 72 F HN 0.278 nan 8.300 nan 0.000 0.486 73 Y N 1.352 121.819 120.300 0.277 0.000 2.528 73 Y HA 0.576 5.125 4.550 -0.001 0.000 0.335 73 Y C -1.099 174.747 175.900 -0.090 0.000 1.093 73 Y CA -2.145 55.966 58.100 0.018 0.000 1.134 73 Y CB 0.330 38.785 38.460 -0.008 0.000 1.253 73 Y HN 0.532 nan 8.280 nan 0.000 0.478 74 Y N 2.547 122.507 120.300 -0.567 0.000 2.377 74 Y HA 0.221 4.770 4.550 -0.002 0.000 0.330 74 Y C 1.453 177.322 175.900 -0.053 0.000 1.108 74 Y CA -0.419 57.397 58.100 -0.474 0.000 1.308 74 Y CB 1.452 39.409 38.460 -0.839 0.000 1.216 74 Y HN 0.933 nan 8.280 nan 0.000 0.518 75 T N 0.779 115.186 114.554 -0.246 0.000 3.067 75 T HA 0.186 4.535 4.350 -0.002 0.000 0.261 75 T C 1.358 175.749 174.700 -0.514 0.000 1.110 75 T CA 0.589 62.550 62.100 -0.232 0.000 1.113 75 T CB -0.457 68.357 68.868 -0.090 0.000 0.917 75 T HN 1.401 nan 8.240 nan 0.000 0.499 76 G N 0.235 108.235 108.800 -1.333 0.000 2.141 76 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.231 76 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.231 76 G C -0.080 174.582 174.900 -0.398 0.000 0.984 76 G CA -0.118 44.407 45.100 -0.957 0.000 0.660 76 G HN 0.777 nan 8.290 nan 0.000 0.525 77 V N 1.186 120.944 119.914 -0.259 0.000 2.531 77 V HA 0.528 4.647 4.120 -0.002 0.000 0.301 77 V C 0.946 177.155 176.094 0.191 0.000 1.034 77 V CA -0.373 61.933 62.300 0.010 0.000 0.865 77 V CB 1.461 33.279 31.823 -0.007 0.000 0.995 77 V HN 0.455 nan 8.190 nan 0.000 0.424 78 N N 3.940 122.744 118.700 0.174 0.000 1.127 78 N HA -0.255 4.484 4.740 -0.002 0.000 0.124 78 N C 0.579 176.222 175.510 0.223 0.000 0.690 78 N CA 1.948 55.087 53.050 0.149 0.000 0.874 78 N CB -0.584 37.957 38.487 0.090 0.000 1.192 78 N HN 1.050 nan 8.380 nan 0.000 0.573 79 D N 0.788 121.299 120.400 0.184 0.000 2.643 79 D HA 0.142 4.781 4.640 -0.002 0.000 0.244 79 D C -0.091 176.545 176.300 0.560 0.000 1.257 79 D CA -0.091 54.061 54.000 0.253 0.000 0.831 79 D CB -0.302 40.557 40.800 0.097 0.000 1.043 79 D HN 0.399 nan 8.370 nan 0.000 0.488 80 K N 1.098 121.796 120.400 0.496 0.000 2.312 80 K HA 0.317 4.636 4.320 -0.002 0.000 0.287 80 K C -0.055 176.786 176.600 0.402 0.000 1.062 80 K CA -0.545 55.948 56.287 0.344 0.000 0.934 80 K CB 1.017 33.618 32.500 0.169 0.000 1.027 80 K HN 0.100 nan 8.250 nan 0.000 0.478 81 V N 0.539 120.645 119.914 0.321 0.000 3.113 81 V HA 0.696 4.815 4.120 -0.002 0.000 0.316 81 V C -1.060 175.083 176.094 0.082 0.000 1.125 81 V CA -0.947 61.475 62.300 0.203 0.000 1.026 81 V CB 1.792 33.767 31.823 0.254 0.000 1.080 81 V HN 0.826 nan 8.190 nan 0.000 0.444 82 K N 0.794 121.171 120.400 -0.037 0.000 2.525 82 K HA 0.560 4.879 4.320 -0.002 0.000 0.254 82 K C -1.374 175.146 176.600 -0.133 0.000 0.934 82 K CA -0.463 55.752 56.287 -0.119 0.000 0.802 82 K CB 2.033 34.275 32.500 -0.431 0.000 1.295 82 K HN 1.135 nan 8.250 nan 0.000 0.433 83 C N 5.936 125.228 119.300 -0.013 0.000 2.576 83 C HA 0.270 4.729 4.460 -0.002 0.000 0.401 83 C C 1.760 176.801 174.990 0.086 0.000 1.314 83 C CA -0.577 58.336 59.018 -0.174 0.000 1.855 83 C CB -1.326 26.255 27.740 -0.265 0.000 2.537 83 C HN 0.914 nan 8.230 nan 0.000 0.578 84 F N 3.697 123.662 119.950 0.024 0.000 2.365 84 F HA 0.033 4.559 4.527 -0.001 0.000 0.300 84 F C 1.882 177.684 175.800 0.003 0.000 1.090 84 F CA 1.340 59.431 58.000 0.151 0.000 1.408 84 F CB -0.568 38.474 39.000 0.069 0.000 1.060 84 F HN 0.607 nan 8.300 nan 0.000 0.534 85 C N 0.705 119.555 119.300 -0.751 0.000 2.541 85 C HA 0.060 4.519 4.460 -0.002 0.000 0.284 85 C C 2.801 177.650 174.990 -0.236 0.000 1.341 85 C CA 0.808 59.419 59.018 -0.679 0.000 1.732 85 C CB -1.008 26.326 27.740 -0.677 0.000 2.126 85 C HN 0.785 nan 8.230 nan 0.000 0.505 86 C N -0.491 118.738 119.300 -0.118 0.000 3.392 86 C HA 0.608 5.067 4.460 -0.002 0.000 0.301 86 C C 1.885 176.775 174.990 -0.168 0.000 1.354 86 C CA 0.618 59.588 59.018 -0.080 0.000 1.732 86 C CB -0.757 27.010 27.740 0.044 0.000 2.269 86 C HN 1.163 nan 8.230 nan 0.000 0.673 87 G N 1.267 110.001 108.800 -0.110 0.000 2.162 87 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 87 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 87 G C -0.161 174.660 174.900 -0.132 0.000 0.976 87 G CA 0.372 45.420 45.100 -0.087 0.000 0.655 87 G HN 0.954 nan 8.290 nan 0.000 0.533 88 L N 1.171 122.281 121.223 -0.188 0.000 2.559 88 L HA 0.580 4.919 4.340 -0.002 0.000 0.274 88 L C 0.728 177.612 176.870 0.024 0.000 1.205 88 L CA 0.623 55.373 54.840 -0.150 0.000 0.907 88 L CB 0.269 42.207 42.059 -0.202 0.000 1.153 88 L HN 0.273 nan 8.230 nan 0.000 0.490 89 M N 6.941 126.532 119.600 -0.014 0.000 2.294 89 M HA 0.490 4.969 4.480 -0.002 0.000 0.335 89 M C -1.058 175.204 176.300 -0.063 0.000 1.079 89 M CA -0.388 54.910 55.300 -0.003 0.000 0.982 89 M CB 1.551 34.136 32.600 -0.025 0.000 1.651 89 M HN 0.468 nan 8.290 nan 0.000 0.437 90 L N 2.771 123.930 121.223 -0.107 0.000 2.401 90 L HA 0.648 4.987 4.340 -0.002 0.000 0.266 90 L C -1.001 175.711 176.870 -0.262 0.000 0.991 90 L CA -0.741 53.922 54.840 -0.295 0.000 0.818 90 L CB 2.198 43.957 42.059 -0.501 0.000 1.321 90 L HN 0.743 nan 8.230 nan 0.000 0.413 91 D N 0.498 120.633 120.400 -0.442 0.000 2.895 91 D HA 0.200 4.839 4.640 -0.002 0.000 0.320 91 D C -0.333 175.664 176.300 -0.505 0.000 1.249 91 D CA -0.737 53.075 54.000 -0.315 0.000 0.997 91 D CB 0.482 41.244 40.800 -0.063 0.000 1.430 91 D HN 0.353 nan 8.370 nan 0.000 0.558 92 N N -0.696 117.881 118.700 -0.205 0.000 2.667 92 N HA -0.184 4.555 4.740 -0.002 0.000 0.263 92 N C -1.584 173.808 175.510 -0.197 0.000 1.038 92 N CA 0.276 53.238 53.050 -0.147 0.000 0.749 92 N CB -1.208 37.193 38.487 -0.144 0.000 0.892 92 N HN 0.408 nan 8.380 nan 0.000 0.546 93 W N 1.486 122.776 121.300 -0.017 0.000 2.202 93 W HA 0.437 5.095 4.660 -0.003 0.000 0.332 93 W C 0.958 177.468 176.519 -0.015 0.000 1.263 93 W CA -0.200 57.137 57.345 -0.013 0.000 1.223 93 W CB 0.713 30.180 29.460 0.011 0.000 1.128 93 W HN -0.064 nan 8.180 nan 0.000 0.573 94 K N 2.405 122.947 120.400 0.237 0.000 2.435 94 K HA 0.350 4.669 4.320 -0.002 0.000 0.251 94 K C -1.154 175.524 176.600 0.131 0.000 0.954 94 K CA -1.519 54.844 56.287 0.128 0.000 0.820 94 K CB 2.096 34.633 32.500 0.062 0.000 1.292 94 K HN 0.334 nan 8.250 nan 0.000 0.436 95 L N 1.486 122.758 121.223 0.082 0.000 2.578 95 L HA 0.096 4.435 4.340 -0.002 0.000 0.279 95 L C 1.180 178.089 176.870 0.065 0.000 1.227 95 L CA 2.300 57.178 54.840 0.063 0.000 0.900 95 L CB -0.394 41.688 42.059 0.038 0.000 1.144 95 L HN 1.013 nan 8.230 nan 0.000 0.496 96 G N 2.600 111.438 108.800 0.063 0.000 2.268 96 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.240 96 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.240 96 G C 0.279 175.232 174.900 0.090 0.000 1.010 96 G CA 0.109 45.246 45.100 0.061 0.000 0.618 96 G HN 0.695 nan 8.290 nan 0.000 0.516 97 D N 0.891 121.371 120.400 0.134 0.000 2.571 97 D HA 0.389 5.028 4.640 -0.002 0.000 0.231 97 D C 0.496 176.916 176.300 0.199 0.000 1.133 97 D CA 1.382 55.506 54.000 0.207 0.000 0.862 97 D CB 1.218 42.245 40.800 0.377 0.000 1.179 97 D HN 0.333 nan 8.370 nan 0.000 0.474 98 S N 2.661 118.487 115.700 0.209 0.000 2.566 98 S HA 0.411 4.880 4.470 -0.002 0.000 0.324 98 S C -1.924 172.841 174.600 0.275 0.000 1.081 98 S CA -1.619 56.690 58.200 0.183 0.000 1.105 98 S CB 1.427 64.707 63.200 0.133 0.000 0.981 98 S HN 0.041 nan 8.310 nan 0.000 0.464 99 P HA -0.060 nan 4.420 nan 0.000 0.216 99 P C 1.297 178.888 177.300 0.485 0.000 1.150 99 P CA 1.033 64.370 63.100 0.395 0.000 0.837 99 P CB 0.082 31.894 31.700 0.187 0.000 0.786 100 I N -0.929 119.841 120.570 0.334 0.000 2.252 100 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 100 I C 2.716 178.990 176.117 0.261 0.000 1.102 100 I CA 1.425 62.898 61.300 0.288 0.000 1.385 100 I CB -0.589 37.507 38.000 0.160 0.000 1.064 100 I HN 0.025 nan 8.210 nan 0.000 0.414 101 Q N 1.354 121.282 119.800 0.213 0.000 2.046 101 Q HA -0.222 4.117 4.340 -0.002 0.000 0.200 101 Q C 2.232 178.354 176.000 0.202 0.000 0.975 101 Q CA 1.568 57.473 55.803 0.171 0.000 0.836 101 Q CB 0.108 28.925 28.738 0.131 0.000 0.896 101 Q HN 0.398 nan 8.270 nan 0.000 0.428 102 K N -0.431 120.112 120.400 0.238 0.000 2.063 102 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 102 K C 2.233 179.006 176.600 0.288 0.000 1.048 102 K CA 1.339 57.752 56.287 0.209 0.000 0.928 102 K CB -0.346 32.258 32.500 0.173 0.000 0.713 102 K HN 0.328 nan 8.250 nan 0.000 0.442 103 H N 1.463 120.720 119.070 0.313 0.000 2.353 103 H HA -0.071 4.483 4.556 -0.003 0.000 0.300 103 H C 1.905 177.376 175.328 0.238 0.000 1.090 103 H CA 1.643 57.908 56.048 0.362 0.000 1.327 103 H CB 0.189 30.212 29.762 0.435 0.000 1.383 103 H HN 0.058 nan 8.280 nan 0.000 0.508 104 K N 0.141 120.752 120.400 0.351 0.000 2.148 104 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 104 K C 2.279 178.975 176.600 0.160 0.000 1.050 104 K CA 1.192 57.594 56.287 0.191 0.000 0.942 104 K CB 0.196 32.767 32.500 0.117 0.000 0.724 104 K HN 0.375 nan 8.250 nan 0.000 0.446 105 Q N -0.123 119.775 119.800 0.162 0.000 2.137 105 Q HA -0.017 4.322 4.340 -0.002 0.000 0.198 105 Q C 1.966 178.035 176.000 0.115 0.000 0.960 105 Q CA 0.948 56.817 55.803 0.111 0.000 0.847 105 Q CB 0.228 29.022 28.738 0.092 0.000 0.915 105 Q HN 0.265 nan 8.270 nan 0.000 0.448 106 L N -1.805 119.517 121.223 0.166 0.000 2.202 106 L HA 0.020 4.359 4.340 -0.002 0.000 0.205 106 L C 0.386 177.405 176.870 0.248 0.000 1.083 106 L CA 0.549 55.490 54.840 0.168 0.000 0.790 106 L CB 0.388 42.536 42.059 0.149 0.000 0.942 106 L HN 0.138 nan 8.230 nan 0.000 0.452 107 Y N 0.613 121.006 120.300 0.155 0.000 2.497 107 Y HA 0.274 4.828 4.550 0.006 0.000 0.333 107 Y C -1.953 174.062 175.900 0.192 0.000 1.046 107 Y CA -2.121 56.073 58.100 0.158 0.000 1.160 107 Y CB 0.754 39.301 38.460 0.146 0.000 1.123 107 Y HN -0.098 nan 8.280 nan 0.000 0.638 108 P HA -0.117 nan 4.420 nan 0.000 0.230 108 P C 1.228 178.487 177.300 -0.068 0.000 1.158 108 P CA 1.275 64.371 63.100 -0.007 0.000 0.769 108 P CB 0.217 31.899 31.700 -0.030 0.000 0.807 109 S N -1.643 113.931 115.700 -0.211 0.000 2.607 109 S HA -0.028 4.441 4.470 -0.002 0.000 0.224 109 S C 0.904 175.514 174.600 0.017 0.000 0.969 109 S CA -0.427 57.683 58.200 -0.150 0.000 0.927 109 S CB -1.657 61.381 63.200 -0.270 0.000 0.772 109 S HN 0.193 nan 8.310 nan 0.000 0.533 110 C N 2.677 122.056 119.300 0.132 0.000 2.624 110 C HA 0.433 4.892 4.460 -0.002 0.000 0.397 110 C C 1.958 176.976 174.990 0.046 0.000 1.331 110 C CA -0.231 58.892 59.018 0.174 0.000 1.716 110 C CB -1.242 26.668 27.740 0.284 0.000 2.452 110 C HN 0.649 nan 8.230 nan 0.000 0.586 111 S N 4.123 119.848 115.700 0.040 0.000 2.383 111 S HA -0.172 4.297 4.470 -0.002 0.000 0.229 111 S C 1.320 175.924 174.600 0.007 0.000 1.030 111 S CA 1.828 60.035 58.200 0.012 0.000 1.002 111 S CB -0.376 62.833 63.200 0.014 0.000 0.829 111 S HN 0.933 nan 8.310 nan 0.000 0.467 112 F N 1.732 121.617 119.950 -0.108 0.000 2.084 112 F HA -0.040 4.486 4.527 -0.001 0.000 0.296 112 F C 1.914 177.653 175.800 -0.102 0.000 1.111 112 F CA 0.989 58.933 58.000 -0.094 0.000 1.224 112 F CB -0.464 38.469 39.000 -0.111 0.000 0.991 112 F HN 0.104 nan 8.300 nan 0.000 0.471 113 I N 0.725 121.162 120.570 -0.222 0.000 2.454 113 I HA -0.257 3.912 4.170 -0.002 0.000 0.254 113 I C 2.244 178.194 176.117 -0.279 0.000 1.156 113 I CA 1.415 62.483 61.300 -0.387 0.000 1.433 113 I CB -0.673 36.939 38.000 -0.646 0.000 1.082 113 I HN 0.314 nan 8.210 nan 0.000 0.432 114 Q N -0.136 119.550 119.800 -0.189 0.000 2.016 114 Q HA -0.195 4.144 4.340 -0.002 0.000 0.200 114 Q C 1.724 177.640 176.000 -0.140 0.000 0.978 114 Q CA 1.798 57.526 55.803 -0.125 0.000 0.833 114 Q CB -0.219 28.474 28.738 -0.075 0.000 0.895 114 Q HN 0.461 nan 8.270 nan 0.000 0.427 115 N N 0.184 118.782 118.700 -0.171 0.000 2.520 115 N HA -0.097 4.642 4.740 -0.002 0.000 0.185 115 N C 1.165 176.556 175.510 -0.199 0.000 1.068 115 N CA 0.533 53.494 53.050 -0.148 0.000 0.911 115 N CB 0.066 38.484 38.487 -0.114 0.000 0.961 115 N HN 0.106 nan 8.380 nan 0.000 0.446 116 L N -0.868 120.168 121.223 -0.313 0.000 2.200 116 L HA 0.227 4.566 4.340 -0.002 0.000 0.200 116 L C 0.829 177.614 176.870 -0.141 0.000 1.072 116 L CA 0.602 55.270 54.840 -0.286 0.000 0.787 116 L CB 0.007 41.791 42.059 -0.459 0.000 0.957 116 L HN -0.087 nan 8.230 nan 0.000 0.459 117 V N 0.000 119.840 119.914 -0.124 0.000 0.000 117 V HA 0.000 4.119 4.120 -0.002 0.000 0.000 117 V CA 0.000 62.263 62.300 -0.062 0.000 0.000 117 V CB 0.000 31.798 31.823 -0.042 0.000 0.000 117 V HN 0.000 nan 8.190 nan 0.000 0.000