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 1r1s_1_A DATA FIRST_RESID 54 DATA SEQUENCE DIEFPEWFHE GLSRHQAENL LMGKDIGFFI IRASQSSPGD FSISVRHEDD DATA SEQUENCE VQHFKVMRDT KGNYFLWTEK FPSLNKLVDY YRTTSISKQK QVFLRD 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 54 D HA 0.000 nan 4.640 nan 0.000 0.175 54 D C 0.000 176.236 176.300 -0.107 0.000 2.045 54 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 54 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 55 I N 0.430 120.917 120.570 -0.139 0.000 3.956 55 I HA 0.098 4.273 4.170 0.007 0.000 0.333 55 I C 0.963 176.897 176.117 -0.305 0.000 1.302 55 I CA -0.076 61.098 61.300 -0.211 0.000 1.122 55 I CB 0.365 38.237 38.000 -0.213 0.000 1.013 55 I HN 0.065 nan 8.210 nan 0.000 0.405 56 E N 0.888 120.954 120.200 -0.223 0.000 2.415 56 E HA 0.040 4.394 4.350 0.007 0.000 0.262 56 E C -0.381 176.087 176.600 -0.220 0.000 1.038 56 E CA -0.048 56.214 56.400 -0.230 0.000 0.921 56 E CB 0.492 30.124 29.700 -0.114 0.000 0.950 56 E HN -0.042 nan 8.360 nan 0.000 0.438 57 F N 3.827 123.692 119.950 -0.141 0.000 2.496 57 F HA 0.205 4.733 4.527 0.000 0.000 0.344 57 F C -1.451 174.205 175.800 -0.239 0.000 1.155 57 F CA -1.980 55.884 58.000 -0.226 0.000 1.302 57 F CB -0.296 38.632 39.000 -0.120 0.000 1.159 57 F HN 0.435 nan 8.300 nan 0.000 0.595 58 P HA 0.018 nan 4.420 nan 0.000 0.267 58 P C 0.490 177.546 177.300 -0.408 0.000 1.200 58 P CA -0.051 62.723 63.100 -0.543 0.000 0.772 58 P CB 0.383 31.344 31.700 -1.232 0.000 0.855 59 E N 2.702 122.636 120.200 -0.445 0.000 2.209 59 E HA -0.185 4.169 4.350 0.007 0.000 0.196 59 E C 0.748 177.271 176.600 -0.129 0.000 0.993 59 E CA 1.074 57.368 56.400 -0.177 0.000 0.819 59 E CB -0.542 29.082 29.700 -0.126 0.000 0.745 59 E HN 0.676 nan 8.360 nan 0.000 0.477 60 W N -0.474 120.784 121.300 -0.070 0.000 3.353 60 W HA 0.309 4.974 4.660 0.007 0.000 0.304 60 W C -0.312 176.105 176.519 -0.169 0.000 1.273 60 W CA -1.026 56.147 57.345 -0.287 0.000 1.773 60 W CB -0.504 28.656 29.460 -0.500 0.000 1.095 60 W HN -0.128 nan 8.180 nan 0.000 0.676 61 F N 3.385 123.389 119.950 0.089 0.000 2.371 61 F HA 0.339 4.868 4.527 0.003 0.000 0.363 61 F C -0.188 175.738 175.800 0.210 0.000 1.122 61 F CA -0.441 57.637 58.000 0.130 0.000 1.129 61 F CB 0.329 39.293 39.000 -0.060 0.000 1.173 61 F HN -0.092 nan 8.300 nan 0.000 0.489 62 H N 6.447 125.420 119.070 -0.161 0.000 2.786 62 H HA 0.098 4.662 4.556 0.013 0.000 0.284 62 H C 0.749 175.914 175.328 -0.272 0.000 1.104 62 H CA -0.313 55.660 56.048 -0.124 0.000 1.339 62 H CB 1.118 30.860 29.762 -0.033 0.000 1.427 62 H HN 0.766 nan 8.280 nan 0.000 0.497 63 E N 2.104 122.192 120.200 -0.187 0.000 2.160 63 E HA -0.134 4.221 4.350 0.007 0.000 0.195 63 E C 1.594 178.121 176.600 -0.121 0.000 0.991 63 E CA 1.362 57.644 56.400 -0.196 0.000 0.810 63 E CB 0.042 29.744 29.700 0.003 0.000 0.742 63 E HN 0.643 nan 8.360 nan 0.000 0.466 64 G N 0.945 109.706 108.800 -0.065 0.000 3.020 64 G HA2 0.123 4.087 3.960 0.007 0.000 0.217 64 G HA3 0.123 4.087 3.960 0.007 0.000 0.217 64 G C 0.296 175.167 174.900 -0.049 0.000 1.144 64 G CA -0.482 44.587 45.100 -0.053 0.000 0.760 64 G HN 0.137 nan 8.290 nan 0.000 0.548 65 L N 3.039 124.242 121.223 -0.034 0.000 2.455 65 L HA 0.378 4.722 4.340 0.007 0.000 0.272 65 L C 1.063 177.916 176.870 -0.030 0.000 1.174 65 L CA -0.407 54.430 54.840 -0.006 0.000 0.869 65 L CB 0.824 42.912 42.059 0.049 0.000 1.130 65 L HN 0.156 nan 8.230 nan 0.000 0.474 66 S N 4.582 120.268 115.700 -0.022 0.000 2.608 66 S HA 0.200 4.674 4.470 0.007 0.000 0.261 66 S C 1.302 175.886 174.600 -0.026 0.000 1.314 66 S CA -0.060 58.124 58.200 -0.028 0.000 0.992 66 S CB 0.636 63.837 63.200 0.002 0.000 0.935 66 S HN 0.792 nan 8.310 nan 0.000 0.564 67 R N -0.028 120.433 120.500 -0.065 0.000 2.103 67 R HA -0.239 4.105 4.340 0.007 0.000 0.242 67 R C 2.238 178.569 176.300 0.053 0.000 1.142 67 R CA 2.226 58.258 56.100 -0.114 0.000 0.960 67 R CB -0.753 29.391 30.300 -0.260 0.000 0.858 67 R HN 0.947 nan 8.270 nan 0.000 0.439 68 H N 0.153 119.208 119.070 -0.025 0.000 2.372 68 H HA 0.009 4.569 4.556 0.006 0.000 0.301 68 H C 1.864 177.205 175.328 0.022 0.000 1.065 68 H CA 1.941 57.993 56.048 0.007 0.000 1.364 68 H CB -0.058 29.699 29.762 -0.009 0.000 1.406 68 H HN 0.306 nan 8.280 nan 0.000 0.521 69 Q N -0.217 119.505 119.800 -0.131 0.000 2.124 69 Q HA -0.084 4.260 4.340 0.007 0.000 0.202 69 Q C 2.474 178.437 176.000 -0.062 0.000 0.977 69 Q CA 1.270 56.985 55.803 -0.147 0.000 0.850 69 Q CB -0.104 28.596 28.738 -0.064 0.000 0.901 69 Q HN 0.582 nan 8.270 nan 0.000 0.429 70 A N 1.347 124.173 122.820 0.010 0.000 1.898 70 A HA -0.227 4.097 4.320 0.007 0.000 0.216 70 A C 1.845 179.467 177.584 0.062 0.000 1.181 70 A CA 1.423 53.497 52.037 0.061 0.000 0.620 70 A CB -0.346 18.727 19.000 0.122 0.000 0.819 70 A HN 0.330 nan 8.150 nan 0.000 0.442 71 E N 0.164 120.414 120.200 0.084 0.000 2.017 71 E HA -0.203 4.151 4.350 0.007 0.000 0.193 71 E C 1.830 178.426 176.600 -0.006 0.000 0.997 71 E CA 1.172 57.601 56.400 0.048 0.000 0.804 71 E CB -0.317 29.446 29.700 0.105 0.000 0.757 71 E HN 0.544 nan 8.360 nan 0.000 0.448 72 N N 1.179 119.837 118.700 -0.071 0.000 2.069 72 N HA -0.215 4.529 4.740 0.007 0.000 0.196 72 N C 1.946 177.428 175.510 -0.047 0.000 1.024 72 N CA 0.981 53.980 53.050 -0.085 0.000 0.869 72 N CB -0.571 37.807 38.487 -0.181 0.000 1.035 72 N HN 0.095 nan 8.380 nan 0.000 0.434 73 L N 1.129 122.330 121.223 -0.036 0.000 1.970 73 L HA -0.079 4.265 4.340 0.007 0.000 0.212 73 L C 2.064 178.929 176.870 -0.008 0.000 1.071 73 L CA 1.538 56.369 54.840 -0.014 0.000 0.751 73 L CB -0.700 41.363 42.059 0.006 0.000 0.889 73 L HN 0.137 nan 8.230 nan 0.000 0.432 74 L N -1.269 119.959 121.223 0.008 0.000 2.313 74 L HA -0.107 4.237 4.340 0.007 0.000 0.214 74 L C 2.358 179.238 176.870 0.016 0.000 1.119 74 L CA 0.146 55.001 54.840 0.025 0.000 0.809 74 L CB -0.419 41.672 42.059 0.054 0.000 0.933 74 L HN 0.319 nan 8.230 nan 0.000 0.449 75 M N -0.304 119.298 119.600 0.004 0.000 2.260 75 M HA -0.122 4.362 4.480 0.007 0.000 0.261 75 M C 2.029 178.323 176.300 -0.009 0.000 1.066 75 M CA 1.441 56.742 55.300 0.002 0.000 1.082 75 M CB -1.539 31.061 32.600 0.001 0.000 1.388 75 M HN 0.277 nan 8.290 nan 0.000 0.419 76 G N 0.116 108.902 108.800 -0.024 0.000 3.088 76 G HA2 0.018 3.982 3.960 0.007 0.000 0.212 76 G HA3 0.018 3.982 3.960 0.007 0.000 0.212 76 G C 0.713 175.564 174.900 -0.081 0.000 1.173 76 G CA -0.043 45.031 45.100 -0.043 0.000 0.779 76 G HN 0.346 nan 8.290 nan 0.000 0.540 77 K N -0.135 120.214 120.400 -0.084 0.000 2.346 77 K HA 0.425 4.749 4.320 0.007 0.000 0.238 77 K C -1.313 175.248 176.600 -0.065 0.000 1.039 77 K CA -0.967 55.209 56.287 -0.185 0.000 0.861 77 K CB 1.336 33.682 32.500 -0.256 0.000 1.278 77 K HN -0.156 nan 8.250 nan 0.000 0.460 78 D N 0.889 121.255 120.400 -0.057 0.000 2.340 78 D HA 0.207 4.851 4.640 0.007 0.000 0.251 78 D C 0.033 176.487 176.300 0.258 0.000 1.080 78 D CA -0.557 53.507 54.000 0.107 0.000 0.971 78 D CB 0.788 41.667 40.800 0.131 0.000 1.137 78 D HN 0.370 nan 8.370 nan 0.000 0.475 79 I N 0.560 121.251 120.570 0.201 0.000 2.989 79 I HA -0.003 4.171 4.170 0.007 0.000 0.311 79 I C 1.353 177.611 176.117 0.235 0.000 1.221 79 I CA 1.389 62.808 61.300 0.199 0.000 1.449 79 I CB -0.149 37.933 38.000 0.136 0.000 1.325 79 I HN 0.708 nan 8.210 nan 0.000 0.557 80 G N 5.785 114.707 108.800 0.203 0.000 2.279 80 G HA2 -0.290 3.675 3.960 0.007 0.000 0.223 80 G HA3 -0.290 3.675 3.960 0.007 0.000 0.223 80 G C 0.263 175.256 174.900 0.155 0.000 1.015 80 G CA -0.189 44.989 45.100 0.130 0.000 0.621 80 G HN 0.541 nan 8.290 nan 0.000 0.506 81 F N 1.603 121.646 119.950 0.155 0.000 2.553 81 F HA 0.528 5.059 4.527 0.006 0.000 0.356 81 F C 0.806 176.706 175.800 0.168 0.000 1.142 81 F CA 0.936 59.012 58.000 0.127 0.000 1.322 81 F CB 0.315 39.336 39.000 0.035 0.000 1.126 81 F HN 0.382 nan 8.300 nan 0.000 0.599 82 F N 2.011 121.987 119.950 0.043 0.000 2.713 82 F HA 0.783 5.314 4.527 0.008 0.000 0.311 82 F C -1.622 174.152 175.800 -0.044 0.000 1.141 82 F CA -1.921 56.054 58.000 -0.042 0.000 0.939 82 F CB 0.821 39.718 39.000 -0.172 0.000 1.325 82 F HN 0.303 nan 8.300 nan 0.000 0.453 83 I N -0.116 120.509 120.570 0.092 0.000 3.174 83 I HA 0.785 4.959 4.170 0.007 0.000 0.313 83 I C -1.566 174.681 176.117 0.217 0.000 1.155 83 I CA -1.470 59.854 61.300 0.039 0.000 0.977 83 I CB 2.354 40.332 38.000 -0.037 0.000 1.248 83 I HN 0.655 nan 8.210 nan 0.000 0.453 84 I N 2.145 122.834 120.570 0.199 0.000 2.509 84 I HA 0.643 4.817 4.170 0.007 0.000 0.293 84 I C -0.597 175.451 176.117 -0.114 0.000 1.020 84 I CA -0.732 60.648 61.300 0.132 0.000 1.088 84 I CB 1.833 40.015 38.000 0.303 0.000 1.267 84 I HN 0.783 nan 8.210 nan 0.000 0.430 85 R N 3.989 124.442 120.500 -0.077 0.000 2.808 85 R HA 0.832 5.176 4.340 0.007 0.000 0.272 85 R C -1.055 175.148 176.300 -0.160 0.000 0.995 85 R CA -0.939 55.059 56.100 -0.170 0.000 0.917 85 R CB 1.747 31.990 30.300 -0.095 0.000 1.217 85 R HN 0.567 nan 8.270 nan 0.000 0.471 86 A N 1.604 124.207 122.820 -0.361 0.000 2.488 86 A HA 0.178 4.502 4.320 0.007 0.000 0.249 86 A C 0.449 177.785 177.584 -0.413 0.000 1.083 86 A CA -0.011 51.583 52.037 -0.737 0.000 0.768 86 A CB 0.371 18.982 19.000 -0.648 0.000 1.017 86 A HN 0.698 nan 8.150 nan 0.000 0.496 87 S N 0.946 116.408 115.700 -0.397 0.000 2.558 87 S HA -0.033 4.441 4.470 0.007 0.000 0.293 87 S C 1.085 175.563 174.600 -0.204 0.000 1.292 87 S CA 0.563 58.622 58.200 -0.235 0.000 1.063 87 S CB 0.463 63.551 63.200 -0.187 0.000 0.831 87 S HN 0.856 nan 8.310 nan 0.000 0.499 88 Q N 3.138 122.841 119.800 -0.161 0.000 2.226 88 Q HA -0.022 4.322 4.340 0.007 0.000 0.199 88 Q C 1.971 177.906 176.000 -0.109 0.000 0.945 88 Q CA 1.163 56.889 55.803 -0.127 0.000 0.861 88 Q CB -0.249 28.423 28.738 -0.111 0.000 0.953 88 Q HN 0.920 nan 8.270 nan 0.000 0.490 89 S N -0.730 114.904 115.700 -0.111 0.000 2.461 89 S HA 0.106 4.580 4.470 0.007 0.000 0.228 89 S C 0.631 175.182 174.600 -0.082 0.000 1.005 89 S CA 0.076 58.223 58.200 -0.090 0.000 0.942 89 S CB 0.377 63.524 63.200 -0.090 0.000 0.776 89 S HN 0.092 nan 8.310 nan 0.000 0.514 90 S N 3.442 119.086 115.700 -0.094 0.000 2.653 90 S HA 0.484 4.958 4.470 0.007 0.000 0.272 90 S C -2.954 171.586 174.600 -0.099 0.000 1.221 90 S CA -1.098 57.052 58.200 -0.083 0.000 1.149 90 S CB 1.396 64.553 63.200 -0.073 0.000 1.029 90 S HN 0.201 nan 8.310 nan 0.000 0.481 91 P HA 0.226 nan 4.420 nan 0.000 0.264 91 P C 1.134 178.385 177.300 -0.083 0.000 1.193 91 P CA 1.048 64.091 63.100 -0.095 0.000 0.763 91 P CB 0.350 32.010 31.700 -0.067 0.000 0.810 92 G N 2.050 110.782 108.800 -0.113 0.000 2.268 92 G HA2 -0.203 3.761 3.960 0.007 0.000 0.240 92 G HA3 -0.203 3.761 3.960 0.007 0.000 0.240 92 G C 0.233 175.100 174.900 -0.054 0.000 1.010 92 G CA -0.131 44.932 45.100 -0.062 0.000 0.618 92 G HN 0.494 nan 8.290 nan 0.000 0.516 93 D N -0.160 120.178 120.400 -0.104 0.000 2.398 93 D HA 0.664 5.308 4.640 0.007 0.000 0.247 93 D C 0.160 176.330 176.300 -0.216 0.000 1.227 93 D CA 0.160 54.133 54.000 -0.045 0.000 0.980 93 D CB 0.445 41.213 40.800 -0.052 0.000 1.106 93 D HN 0.115 nan 8.370 nan 0.000 0.493 94 F N -0.527 119.421 119.950 -0.003 0.000 2.561 94 F HA 0.425 4.955 4.527 0.005 0.000 0.321 94 F C 0.330 176.124 175.800 -0.011 0.000 1.065 94 F CA -0.550 57.453 58.000 0.004 0.000 0.934 94 F CB 1.913 40.959 39.000 0.077 0.000 1.215 94 F HN -0.031 nan 8.300 nan 0.000 0.471 95 S N 2.076 117.864 115.700 0.146 0.000 2.536 95 S HA 0.662 5.136 4.470 0.007 0.000 0.287 95 S C -0.953 173.735 174.600 0.147 0.000 1.101 95 S CA -0.622 57.639 58.200 0.101 0.000 0.950 95 S CB 1.560 64.766 63.200 0.010 0.000 1.056 95 S HN 0.355 nan 8.310 nan 0.000 0.481 96 I N 2.386 123.062 120.570 0.177 0.000 2.339 96 I HA 0.368 4.542 4.170 0.007 0.000 0.290 96 I C -0.235 176.060 176.117 0.298 0.000 0.994 96 I CA -0.289 61.128 61.300 0.195 0.000 1.191 96 I CB 1.656 39.698 38.000 0.070 0.000 1.343 96 I HN 0.427 nan 8.210 nan 0.000 0.458 97 S N 5.398 121.263 115.700 0.275 0.000 2.451 97 S HA 0.709 5.183 4.470 0.007 0.000 0.301 97 S C -0.358 174.360 174.600 0.196 0.000 1.116 97 S CA -0.654 57.689 58.200 0.239 0.000 1.093 97 S CB 2.146 65.506 63.200 0.266 0.000 1.017 97 S HN 0.319 nan 8.310 nan 0.000 0.482 98 V N 2.760 122.758 119.914 0.140 0.000 2.760 98 V HA 0.503 4.628 4.120 0.007 0.000 0.309 98 V C -0.246 175.958 176.094 0.182 0.000 1.077 98 V CA -1.047 61.394 62.300 0.235 0.000 0.910 98 V CB 2.074 34.106 31.823 0.348 0.000 1.008 98 V HN 0.782 nan 8.190 nan 0.000 0.424 99 R N 2.953 123.591 120.500 0.230 0.000 2.347 99 R HA 0.413 4.757 4.340 0.007 0.000 0.304 99 R C -0.363 176.143 176.300 0.343 0.000 1.072 99 R CA 0.480 56.697 56.100 0.196 0.000 0.980 99 R CB 0.044 30.457 30.300 0.188 0.000 0.986 99 R HN 0.793 nan 8.270 nan 0.000 0.448 100 H N 1.354 120.453 119.070 0.048 0.000 3.330 100 H HA 0.266 4.826 4.556 0.007 0.000 0.229 100 H C 0.405 175.758 175.328 0.041 0.000 1.635 100 H CA -0.769 55.307 56.048 0.046 0.000 1.676 100 H CB 0.309 30.089 29.762 0.031 0.000 1.440 100 H HN 0.707 nan 8.280 nan 0.000 0.967 101 E N -0.093 120.215 120.200 0.179 0.000 2.028 101 E HA -0.121 4.233 4.350 0.007 0.000 0.190 101 E C 0.077 176.724 176.600 0.078 0.000 0.984 101 E CA 1.275 57.736 56.400 0.102 0.000 0.800 101 E CB 0.194 29.938 29.700 0.073 0.000 0.758 101 E HN 0.453 nan 8.360 nan 0.000 0.448 102 D N 0.172 120.614 120.400 0.070 0.000 2.433 102 D HA 0.055 4.700 4.640 0.007 0.000 0.211 102 D C -0.233 176.085 176.300 0.029 0.000 1.114 102 D CA 0.239 54.266 54.000 0.043 0.000 0.837 102 D CB 0.592 41.413 40.800 0.035 0.000 0.984 102 D HN 0.218 nan 8.370 nan 0.000 0.505 103 D N -1.357 119.060 120.400 0.029 0.000 2.779 103 D HA 0.178 4.822 4.640 0.007 0.000 0.331 103 D C -1.113 175.132 176.300 -0.090 0.000 1.331 103 D CA -0.742 53.242 54.000 -0.028 0.000 0.866 103 D CB 1.316 42.089 40.800 -0.045 0.000 1.409 103 D HN -0.273 nan 8.370 nan 0.000 0.486 104 V N 0.705 120.511 119.914 -0.181 0.000 2.487 104 V HA 0.516 4.640 4.120 0.007 0.000 0.298 104 V C -0.492 175.258 176.094 -0.575 0.000 1.028 104 V CA -0.635 61.485 62.300 -0.300 0.000 0.860 104 V CB 1.298 33.014 31.823 -0.180 0.000 0.991 104 V HN 0.437 nan 8.190 nan 0.000 0.427 105 Q N 2.981 122.302 119.800 -0.799 0.000 2.359 105 Q HA 0.643 4.987 4.340 0.007 0.000 0.275 105 Q C -1.173 174.382 176.000 -0.741 0.000 1.082 105 Q CA -0.742 54.574 55.803 -0.811 0.000 0.849 105 Q CB 2.581 30.811 28.738 -0.846 0.000 1.377 105 Q HN 0.722 nan 8.270 nan 0.000 0.452 106 H N 0.334 119.149 119.070 -0.425 0.000 2.679 106 H HA 0.534 5.094 4.556 0.007 0.000 0.360 106 H C -1.001 174.052 175.328 -0.457 0.000 1.105 106 H CA -0.327 55.560 56.048 -0.267 0.000 1.196 106 H CB 1.074 30.738 29.762 -0.164 0.000 1.636 106 H HN 0.375 nan 8.280 nan 0.000 0.531 107 F N 0.867 120.846 119.950 0.048 0.000 2.551 107 F HA 0.302 4.833 4.527 0.006 0.000 0.316 107 F C 0.448 176.191 175.800 -0.095 0.000 1.089 107 F CA -0.920 57.033 58.000 -0.078 0.000 0.915 107 F CB 2.117 41.028 39.000 -0.149 0.000 1.186 107 F HN 0.232 nan 8.300 nan 0.000 0.456 108 K N 2.250 122.645 120.400 -0.010 0.000 2.227 108 K HA 0.574 4.898 4.320 0.007 0.000 0.280 108 K C -1.186 175.357 176.600 -0.095 0.000 1.041 108 K CA -0.451 55.804 56.287 -0.053 0.000 0.905 108 K CB 1.046 33.487 32.500 -0.099 0.000 1.068 108 K HN 0.530 nan 8.250 nan 0.000 0.470 109 V N 6.335 126.232 119.914 -0.029 0.000 2.439 109 V HA 0.102 4.226 4.120 0.007 0.000 0.271 109 V C 0.250 176.239 176.094 -0.175 0.000 1.040 109 V CA -0.258 62.018 62.300 -0.041 0.000 1.002 109 V CB 0.726 32.632 31.823 0.137 0.000 1.000 109 V HN 0.804 nan 8.190 nan 0.000 0.477 110 M N 6.149 125.487 119.600 -0.437 0.000 2.277 110 M HA 0.588 5.072 4.480 0.007 0.000 0.350 110 M C -0.078 175.789 176.300 -0.721 0.000 1.180 110 M CA -0.308 54.522 55.300 -0.784 0.000 1.103 110 M CB 1.390 33.025 32.600 -1.610 0.000 1.577 110 M HN 0.477 nan 8.290 nan 0.000 0.459 111 R N 1.290 121.576 120.500 -0.357 0.000 2.807 111 R HA 0.622 4.966 4.340 0.007 0.000 0.276 111 R C -0.949 175.441 176.300 0.150 0.000 0.979 111 R CA -0.755 55.283 56.100 -0.103 0.000 0.928 111 R CB 1.554 31.756 30.300 -0.163 0.000 1.191 111 R HN 0.736 nan 8.270 nan 0.000 0.471 112 D N -1.823 118.688 120.400 0.183 0.000 2.525 112 D HA 0.179 4.823 4.640 0.007 0.000 0.249 112 D C 0.924 177.250 176.300 0.043 0.000 1.072 112 D CA -0.559 53.521 54.000 0.133 0.000 1.067 112 D CB 0.234 41.112 40.800 0.130 0.000 1.282 112 D HN 0.429 nan 8.370 nan 0.000 0.587 113 T N -2.397 112.176 114.554 0.031 0.000 2.915 113 T HA -0.121 4.233 4.350 0.007 0.000 0.269 113 T C 1.202 175.907 174.700 0.009 0.000 1.071 113 T CA 0.801 62.910 62.100 0.015 0.000 1.132 113 T CB -0.236 68.639 68.868 0.013 0.000 0.878 113 T HN 0.156 nan 8.240 nan 0.000 0.479 114 K N 1.144 121.550 120.400 0.010 0.000 2.525 114 K HA 0.372 4.696 4.320 0.007 0.000 0.192 114 K C 1.607 178.214 176.600 0.012 0.000 1.029 114 K CA 0.472 56.765 56.287 0.010 0.000 1.029 114 K CB -0.659 31.844 32.500 0.006 0.000 0.814 114 K HN 0.606 nan 8.250 nan 0.000 0.503 115 G N 0.602 109.399 108.800 -0.005 0.000 2.157 115 G HA2 -0.266 3.699 3.960 0.007 0.000 0.248 115 G HA3 -0.266 3.699 3.960 0.007 0.000 0.248 115 G C -0.174 174.693 174.900 -0.055 0.000 0.979 115 G CA -0.240 44.832 45.100 -0.047 0.000 0.650 115 G HN 0.301 nan 8.290 nan 0.000 0.529 116 N N -0.244 118.476 118.700 0.032 0.000 2.381 116 N HA 0.319 5.063 4.740 0.007 0.000 0.241 116 N C -0.367 175.201 175.510 0.098 0.000 1.279 116 N CA 0.606 53.740 53.050 0.140 0.000 0.896 116 N CB 0.328 38.898 38.487 0.137 0.000 1.118 116 N HN 0.310 nan 8.380 nan 0.000 0.438 117 Y N 0.142 120.588 120.300 0.243 0.000 2.377 117 Y HA 0.486 5.039 4.550 0.006 0.000 0.339 117 Y C -0.010 176.147 175.900 0.427 0.000 1.011 117 Y CA -0.958 57.289 58.100 0.245 0.000 1.093 117 Y CB 1.127 39.702 38.460 0.192 0.000 1.201 117 Y HN 0.414 nan 8.280 nan 0.000 0.455 118 F N -0.437 119.673 119.950 0.267 0.000 2.693 118 F HA 0.603 5.135 4.527 0.008 0.000 0.309 118 F C -1.339 174.548 175.800 0.144 0.000 1.129 118 F CA -1.240 56.918 58.000 0.264 0.000 0.948 118 F CB 0.950 40.032 39.000 0.137 0.000 1.315 118 F HN 0.294 nan 8.300 nan 0.000 0.447 119 L N -0.705 120.655 121.223 0.229 0.000 2.609 119 L HA 0.352 4.696 4.340 0.007 0.000 0.230 119 L C 0.397 177.100 176.870 -0.277 0.000 1.064 119 L CA 0.343 55.056 54.840 -0.213 0.000 0.873 119 L CB 0.422 42.210 42.059 -0.453 0.000 1.139 119 L HN 0.804 nan 8.230 nan 0.000 0.490 120 W N -1.363 120.173 121.300 0.394 0.000 4.485 120 W HA 0.169 4.834 4.660 0.008 0.000 0.171 120 W C 1.921 178.632 176.519 0.321 0.000 3.441 120 W CA 0.137 57.669 57.345 0.312 0.000 1.218 120 W CB 0.294 29.921 29.460 0.278 0.000 2.098 120 W HN -0.425 nan 8.180 nan 0.000 0.366 121 T N -0.740 114.122 114.554 0.513 0.000 3.182 121 T HA 0.103 4.457 4.350 0.007 0.000 0.244 121 T C -0.206 174.526 174.700 0.053 0.000 0.981 121 T CA 0.141 62.377 62.100 0.226 0.000 1.182 121 T CB -0.266 68.722 68.868 0.200 0.000 1.043 121 T HN -0.268 nan 8.240 nan 0.000 0.424 122 E N 2.413 122.651 120.200 0.063 0.000 2.413 122 E HA 0.243 4.598 4.350 0.007 0.000 0.263 122 E C -0.396 175.950 176.600 -0.425 0.000 1.015 122 E CA 0.618 56.878 56.400 -0.234 0.000 0.916 122 E CB 0.437 29.940 29.700 -0.329 0.000 0.947 122 E HN 0.223 nan 8.360 nan 0.000 0.440 123 K N 2.205 122.177 120.400 -0.712 0.000 2.267 123 K HA 0.507 4.832 4.320 0.007 0.000 0.246 123 K C -0.982 174.994 176.600 -1.040 0.000 0.954 123 K CA -0.720 55.244 56.287 -0.538 0.000 0.824 123 K CB 1.098 33.422 32.500 -0.294 0.000 1.167 123 K HN 0.309 nan 8.250 nan 0.000 0.431 124 F N 1.512 121.515 119.950 0.089 0.000 2.565 124 F HA 0.295 4.826 4.527 0.007 0.000 0.313 124 F C -1.582 174.317 175.800 0.166 0.000 1.091 124 F CA -2.039 56.002 58.000 0.069 0.000 0.915 124 F CB 1.718 40.733 39.000 0.025 0.000 1.208 124 F HN 0.392 nan 8.300 nan 0.000 0.453 125 P HA -0.005 nan 4.420 nan 0.000 0.233 125 P C -0.177 177.278 177.300 0.258 0.000 1.167 125 P CA 0.718 63.956 63.100 0.230 0.000 0.770 125 P CB 0.480 32.256 31.700 0.127 0.000 0.837 126 S N -2.150 113.616 115.700 0.109 0.000 2.556 126 S HA 0.305 4.779 4.470 0.007 0.000 0.271 126 S C 0.559 174.816 174.600 -0.572 0.000 1.135 126 S CA -0.784 57.261 58.200 -0.258 0.000 0.858 126 S CB 1.083 64.214 63.200 -0.114 0.000 1.114 126 S HN -0.198 nan 8.310 nan 0.000 0.468 127 L N 2.223 122.754 121.223 -1.154 0.000 1.997 127 L HA -0.122 4.222 4.340 0.007 0.000 0.216 127 L C 2.320 179.069 176.870 -0.203 0.000 1.074 127 L CA 2.416 56.884 54.840 -0.619 0.000 0.763 127 L CB -1.452 40.344 42.059 -0.437 0.000 0.890 127 L HN 0.977 nan 8.230 nan 0.000 0.434 128 N N -0.655 117.992 118.700 -0.089 0.000 2.205 128 N HA -0.208 4.536 4.740 0.007 0.000 0.186 128 N C 1.772 177.266 175.510 -0.027 0.000 1.015 128 N CA 1.441 54.520 53.050 0.048 0.000 0.862 128 N CB -0.016 38.516 38.487 0.074 0.000 0.986 128 N HN 0.357 nan 8.380 nan 0.000 0.429 129 K N -0.316 120.037 120.400 -0.078 0.000 2.167 129 K HA -0.004 4.320 4.320 0.007 0.000 0.203 129 K C 1.903 178.249 176.600 -0.423 0.000 1.052 129 K CA 0.454 56.691 56.287 -0.084 0.000 0.956 129 K CB -0.066 32.480 32.500 0.077 0.000 0.735 129 K HN 0.210 nan 8.250 nan 0.000 0.451 130 L N 0.589 121.504 121.223 -0.513 0.000 2.056 130 L HA -0.161 4.183 4.340 0.007 0.000 0.207 130 L C 1.972 178.591 176.870 -0.419 0.000 1.078 130 L CA 1.059 55.390 54.840 -0.849 0.000 0.749 130 L CB -0.077 41.817 42.059 -0.274 0.000 0.901 130 L HN -0.087 nan 8.230 nan 0.000 0.433 131 V N 0.056 119.820 119.914 -0.250 0.000 2.358 131 V HA -0.267 3.857 4.120 0.007 0.000 0.246 131 V C 2.119 178.102 176.094 -0.185 0.000 1.047 131 V CA 2.063 64.214 62.300 -0.248 0.000 1.035 131 V CB -0.588 31.106 31.823 -0.215 0.000 0.658 131 V HN 0.504 nan 8.190 nan 0.000 0.452 132 D N -1.384 118.940 120.400 -0.127 0.000 2.149 132 D HA -0.157 4.487 4.640 0.007 0.000 0.201 132 D C 1.883 178.151 176.300 -0.053 0.000 0.972 132 D CA 1.173 55.139 54.000 -0.056 0.000 0.835 132 D CB -0.205 40.592 40.800 -0.005 0.000 0.966 132 D HN 0.593 nan 8.370 nan 0.000 0.476 133 Y N -0.039 120.065 120.300 -0.327 0.000 2.333 133 Y HA -0.229 4.325 4.550 0.007 0.000 0.290 133 Y C 1.261 176.905 175.900 -0.426 0.000 1.144 133 Y CA 1.369 59.241 58.100 -0.381 0.000 1.228 133 Y CB -0.197 37.890 38.460 -0.623 0.000 0.985 133 Y HN 0.001 nan 8.280 nan 0.000 0.542 134 Y N -0.328 119.965 120.300 -0.012 0.000 2.471 134 Y HA 0.117 4.671 4.550 0.007 0.000 0.286 134 Y C 1.904 177.725 175.900 -0.133 0.000 1.188 134 Y CA -0.089 57.934 58.100 -0.129 0.000 1.286 134 Y CB -0.009 38.338 38.460 -0.187 0.000 1.072 134 Y HN -0.008 nan 8.280 nan 0.000 0.517 135 R N -0.550 119.941 120.500 -0.014 0.000 2.153 135 R HA -0.032 4.313 4.340 0.007 0.000 0.218 135 R C 1.290 177.631 176.300 0.068 0.000 1.072 135 R CA 1.681 57.789 56.100 0.012 0.000 0.990 135 R CB -0.039 30.241 30.300 -0.033 0.000 0.889 135 R HN 0.264 nan 8.270 nan 0.000 0.452 136 T N -4.257 110.299 114.554 0.004 0.000 3.209 136 T HA 0.207 4.561 4.350 0.007 0.000 0.295 136 T C 0.206 174.949 174.700 0.071 0.000 0.977 136 T CA -0.394 61.702 62.100 -0.007 0.000 0.922 136 T CB 0.982 69.769 68.868 -0.136 0.000 1.152 136 T HN -0.215 nan 8.240 nan 0.000 0.527 137 T N 2.049 116.594 114.554 -0.015 0.000 2.861 137 T HA 0.569 4.923 4.350 0.007 0.000 0.287 137 T C -0.407 174.253 174.700 -0.067 0.000 1.003 137 T CA -0.429 61.616 62.100 -0.092 0.000 0.977 137 T CB 1.862 70.283 68.868 -0.745 0.000 0.996 137 T HN 0.254 nan 8.240 nan 0.000 0.448 138 S N 2.670 118.141 115.700 -0.382 0.000 2.537 138 S HA 0.156 4.631 4.470 0.007 0.000 0.286 138 S C 1.406 175.834 174.600 -0.287 0.000 1.299 138 S CA -0.501 57.201 58.200 -0.830 0.000 1.067 138 S CB -0.126 62.502 63.200 -0.953 0.000 0.864 138 S HN 0.703 nan 8.310 nan 0.000 0.494 139 I N 4.467 124.816 120.570 -0.368 0.000 2.676 139 I HA 0.022 4.196 4.170 0.007 0.000 0.259 139 I C 0.980 176.937 176.117 -0.267 0.000 1.194 139 I CA 0.531 61.534 61.300 -0.495 0.000 1.473 139 I CB 0.037 37.549 38.000 -0.814 0.000 1.096 139 I HN 0.609 nan 8.210 nan 0.000 0.443 140 S N 0.499 116.054 115.700 -0.242 0.000 2.480 140 S HA 0.205 4.679 4.470 0.007 0.000 0.286 140 S C 0.786 175.249 174.600 -0.229 0.000 1.180 140 S CA -0.742 57.438 58.200 -0.032 0.000 1.075 140 S CB 0.852 63.970 63.200 -0.137 0.000 0.996 140 S HN 0.095 nan 8.310 nan 0.000 0.487 141 K N 3.293 123.520 120.400 -0.288 0.000 2.487 141 K HA 0.171 4.495 4.320 0.007 0.000 0.192 141 K C 1.088 177.575 176.600 -0.189 0.000 1.027 141 K CA 0.682 56.751 56.287 -0.364 0.000 1.054 141 K CB 0.036 32.169 32.500 -0.611 0.000 0.824 141 K HN 0.675 nan 8.250 nan 0.000 0.510 142 Q N -0.452 119.283 119.800 -0.108 0.000 2.280 142 Q HA 0.173 4.517 4.340 0.007 0.000 0.244 142 Q C -0.023 175.944 176.000 -0.056 0.000 0.847 142 Q CA 0.382 56.150 55.803 -0.057 0.000 0.945 142 Q CB 1.194 29.931 28.738 -0.001 0.000 1.115 142 Q HN 0.092 nan 8.270 nan 0.000 0.513 143 K N -0.101 120.243 120.400 -0.093 0.000 2.466 143 K HA 0.354 4.678 4.320 0.007 0.000 0.277 143 K C -0.852 175.644 176.600 -0.173 0.000 1.039 143 K CA -0.806 55.421 56.287 -0.099 0.000 0.904 143 K CB 1.398 33.854 32.500 -0.074 0.000 1.506 143 K HN -0.202 nan 8.250 nan 0.000 0.441 144 Q N 1.593 121.311 119.800 -0.137 0.000 2.331 144 Q HA 0.404 4.748 4.340 0.007 0.000 0.257 144 Q C -1.058 174.794 176.000 -0.246 0.000 0.957 144 Q CA -0.329 55.360 55.803 -0.190 0.000 0.923 144 Q CB 1.498 30.262 28.738 0.043 0.000 1.212 144 Q HN 0.288 nan 8.270 nan 0.000 0.443 145 V N 4.268 123.837 119.914 -0.575 0.000 2.711 145 V HA 0.477 4.601 4.120 0.007 0.000 0.304 145 V C -1.107 174.612 176.094 -0.625 0.000 1.097 145 V CA -0.695 61.335 62.300 -0.450 0.000 0.906 145 V CB 1.505 33.069 31.823 -0.432 0.000 1.015 145 V HN 0.558 nan 8.190 nan 0.000 0.427 146 F N 3.886 123.771 119.950 -0.109 0.000 2.507 146 F HA 0.578 5.109 4.527 0.007 0.000 0.328 146 F C 0.259 175.976 175.800 -0.139 0.000 1.136 146 F CA -0.763 57.169 58.000 -0.115 0.000 0.930 146 F CB 1.731 40.673 39.000 -0.097 0.000 1.166 146 F HN 0.232 nan 8.300 nan 0.000 0.436 147 L N 4.996 126.175 121.223 -0.073 0.000 2.578 147 L HA 0.172 4.516 4.340 0.007 0.000 0.279 147 L C 0.350 177.163 176.870 -0.096 0.000 1.227 147 L CA 0.370 55.081 54.840 -0.216 0.000 0.900 147 L CB 0.060 41.742 42.059 -0.628 0.000 1.144 147 L HN 0.719 nan 8.230 nan 0.000 0.496 148 R N 1.665 122.102 120.500 -0.104 0.000 2.673 148 R HA 0.621 4.966 4.340 0.007 0.000 0.281 148 R C -1.769 174.219 176.300 -0.520 0.000 0.991 148 R CA -0.910 55.039 56.100 -0.253 0.000 0.896 148 R CB 2.309 32.428 30.300 -0.301 0.000 1.201 148 R HN 0.614 nan 8.270 nan 0.000 0.457 149 D N 0.000 120.210 120.400 -0.317 0.000 6.856 149 D HA 0.000 4.644 4.640 0.007 0.000 0.175 149 D CA 0.000 53.856 54.000 -0.239 0.000 0.868 149 D CB 0.000 40.902 40.800 0.170 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683