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 1p27_1_B DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG PP 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.309 177.300 0.015 0.000 1.155 64 P CA 0.000 63.111 63.100 0.019 0.000 0.800 64 P CB 0.000 31.713 31.700 0.021 0.000 0.726 65 G N 2.535 111.328 108.800 -0.010 0.000 2.599 65 G HA2 0.587 4.552 3.960 0.007 0.000 0.264 65 G HA3 0.587 4.552 3.960 0.007 0.000 0.264 65 G C -2.517 172.324 174.900 -0.098 0.000 1.200 65 G CA -1.072 43.994 45.100 -0.056 0.000 0.896 65 G HN 0.411 nan 8.290 nan 0.000 0.536 66 P HA 0.110 nan 4.420 nan 0.000 0.274 66 P C -0.853 176.457 177.300 0.017 0.000 1.231 66 P CA -0.147 62.780 63.100 -0.289 0.000 0.790 66 P CB 1.221 32.233 31.700 -1.147 0.000 0.951 67 Q N 1.886 121.727 119.800 0.068 0.000 2.331 67 Q HA 0.250 4.594 4.340 0.007 0.000 0.267 67 Q C -0.245 175.590 176.000 -0.275 0.000 1.006 67 Q CA -0.795 54.980 55.803 -0.047 0.000 0.818 67 Q CB 1.879 30.618 28.738 0.001 0.000 1.276 67 Q HN 0.433 nan 8.270 nan 0.000 0.450 68 R N 1.465 121.502 120.500 -0.772 0.000 2.537 68 R HA 0.204 4.548 4.340 0.007 0.000 0.280 68 R C -0.357 175.588 176.300 -0.591 0.000 1.058 68 R CA 0.251 55.622 56.100 -1.215 0.000 1.057 68 R CB 0.649 30.098 30.300 -1.419 0.000 0.973 68 R HN 0.582 nan 8.270 nan 0.000 0.438 69 S N 1.736 117.151 115.700 -0.475 0.000 2.686 69 S HA 0.068 4.542 4.470 0.007 0.000 0.270 69 S C 1.466 175.910 174.600 -0.260 0.000 1.194 69 S CA -0.990 57.014 58.200 -0.328 0.000 0.990 69 S CB 1.447 64.519 63.200 -0.212 0.000 1.029 69 S HN 0.495 nan 8.310 nan 0.000 0.560 70 V N 1.186 120.987 119.914 -0.190 0.000 2.469 70 V HA -0.152 3.973 4.120 0.007 0.000 0.251 70 V C 1.218 177.257 176.094 -0.091 0.000 1.064 70 V CA 2.062 64.283 62.300 -0.132 0.000 1.066 70 V CB -0.911 30.853 31.823 -0.098 0.000 0.667 70 V HN 0.958 nan 8.190 nan 0.000 0.461 71 E N -1.436 118.723 120.200 -0.068 0.000 4.176 71 E HA 0.525 4.879 4.350 0.007 0.000 0.222 71 E C -0.003 176.612 176.600 0.025 0.000 1.142 71 E CA 0.247 56.636 56.400 -0.018 0.000 1.400 71 E CB 0.588 30.294 29.700 0.010 0.000 1.206 71 E HN 0.306 nan 8.360 nan 0.000 0.413 72 G N 0.499 109.288 108.800 -0.017 0.000 2.321 72 G HA2 0.269 4.233 3.960 0.007 0.000 0.298 72 G HA3 0.269 4.233 3.960 0.007 0.000 0.298 72 G C -2.195 172.719 174.900 0.022 0.000 1.385 72 G CA -1.157 44.008 45.100 0.109 0.000 0.856 72 G HN 0.077 nan 8.290 nan 0.000 0.584 73 W N 0.132 121.589 121.300 0.262 0.000 2.429 73 W HA 0.735 5.399 4.660 0.008 0.000 0.314 73 W C 0.245 176.987 176.519 0.372 0.000 1.062 73 W CA -0.671 56.879 57.345 0.343 0.000 1.211 73 W CB 1.449 31.174 29.460 0.441 0.000 1.305 73 W HN 0.315 nan 8.180 nan 0.000 0.476 74 I N 4.497 125.410 120.570 0.571 0.000 2.377 74 I HA 0.252 4.426 4.170 0.007 0.000 0.293 74 I C -0.544 175.847 176.117 0.455 0.000 0.987 74 I CA -1.066 60.496 61.300 0.437 0.000 1.185 74 I CB 0.935 39.181 38.000 0.408 0.000 1.341 74 I HN 0.017 nan 8.210 nan 0.000 0.455 75 L N 6.315 127.716 121.223 0.297 0.000 2.322 75 L HA 0.423 4.767 4.340 0.007 0.000 0.279 75 L C -0.680 176.289 176.870 0.165 0.000 1.036 75 L CA -0.199 54.759 54.840 0.196 0.000 0.807 75 L CB 1.133 43.257 42.059 0.108 0.000 1.226 75 L HN 0.308 nan 8.230 nan 0.000 0.433 76 F N 3.403 123.353 119.950 -0.001 0.000 2.404 76 F HA 0.601 5.131 4.527 0.006 0.000 0.354 76 F C -0.382 175.419 175.800 0.002 0.000 1.122 76 F CA -0.602 57.385 58.000 -0.021 0.000 1.080 76 F CB 1.180 40.140 39.000 -0.067 0.000 1.131 76 F HN 0.085 nan 8.300 nan 0.000 0.471 77 V N 5.315 124.960 119.914 -0.449 0.000 2.448 77 V HA 0.531 4.655 4.120 0.007 0.000 0.295 77 V C -0.110 175.798 176.094 -0.309 0.000 1.025 77 V CA -0.480 61.680 62.300 -0.234 0.000 0.859 77 V CB 1.695 33.423 31.823 -0.159 0.000 0.988 77 V HN 0.834 nan 8.190 nan 0.000 0.431 78 T N 2.234 116.718 114.554 -0.118 0.000 2.930 78 T HA 0.672 5.026 4.350 0.007 0.000 0.290 78 T C 0.784 175.484 174.700 0.001 0.000 1.052 78 T CA 0.461 62.532 62.100 -0.049 0.000 1.017 78 T CB 1.604 70.495 68.868 0.037 0.000 1.137 78 T HN 1.395 nan 8.240 nan 0.000 0.511 79 G N 0.650 109.461 108.800 0.018 0.000 2.143 79 G HA2 -0.211 3.754 3.960 0.007 0.000 0.248 79 G HA3 -0.211 3.754 3.960 0.007 0.000 0.248 79 G C 0.118 175.034 174.900 0.027 0.000 0.991 79 G CA 0.012 45.125 45.100 0.022 0.000 0.689 79 G HN 0.758 nan 8.290 nan 0.000 0.522 80 V N 2.112 122.034 119.914 0.013 0.000 2.555 80 V HA 0.217 4.341 4.120 0.007 0.000 0.286 80 V C 1.298 177.417 176.094 0.042 0.000 1.044 80 V CA -0.777 61.541 62.300 0.031 0.000 1.026 80 V CB 1.241 33.059 31.823 -0.008 0.000 0.981 80 V HN 0.443 nan 8.190 nan 0.000 0.480 81 H N 5.710 124.767 119.070 -0.022 0.000 2.928 81 H HA 0.024 4.584 4.556 0.007 0.000 0.338 81 H C 1.249 176.552 175.328 -0.042 0.000 1.047 81 H CA -0.004 56.023 56.048 -0.035 0.000 1.435 81 H CB 1.126 30.872 29.762 -0.026 0.000 1.428 81 H HN 0.838 nan 8.280 nan 0.000 0.590 82 E N 3.669 123.649 120.200 -0.366 0.000 2.333 82 E HA -0.184 4.170 4.350 0.007 0.000 0.198 82 E C 0.260 176.854 176.600 -0.010 0.000 1.007 82 E CA 1.102 57.370 56.400 -0.221 0.000 0.845 82 E CB -0.009 29.453 29.700 -0.397 0.000 0.766 82 E HN 0.736 nan 8.360 nan 0.000 0.507 83 E N 0.650 120.940 120.200 0.150 0.000 2.548 83 E HA 0.355 4.709 4.350 0.007 0.000 0.206 83 E C 0.158 176.890 176.600 0.221 0.000 1.005 83 E CA -0.143 56.415 56.400 0.264 0.000 0.951 83 E CB 0.864 30.726 29.700 0.270 0.000 1.035 83 E HN 0.208 nan 8.360 nan 0.000 0.470 84 A N 1.768 124.711 122.820 0.204 0.000 2.406 84 A HA 0.323 4.647 4.320 0.007 0.000 0.243 84 A C 0.715 178.341 177.584 0.071 0.000 1.082 84 A CA -0.040 52.062 52.037 0.109 0.000 0.786 84 A CB 0.240 19.297 19.000 0.095 0.000 1.029 84 A HN 0.179 nan 8.150 nan 0.000 0.495 85 T N -1.492 113.091 114.554 0.049 0.000 2.938 85 T HA 0.469 4.823 4.350 0.007 0.000 0.285 85 T C 0.841 175.555 174.700 0.023 0.000 1.028 85 T CA 0.107 62.225 62.100 0.030 0.000 1.005 85 T CB 1.148 70.031 68.868 0.026 0.000 1.157 85 T HN 0.630 nan 8.240 nan 0.000 0.550 86 E N 0.305 120.508 120.200 0.005 0.000 2.065 86 E HA -0.216 4.138 4.350 0.007 0.000 0.201 86 E C 1.974 178.602 176.600 0.048 0.000 1.016 86 E CA 1.951 58.355 56.400 0.005 0.000 0.818 86 E CB -0.167 29.517 29.700 -0.026 0.000 0.749 86 E HN 0.773 nan 8.360 nan 0.000 0.453 87 E N -0.192 120.032 120.200 0.040 0.000 2.209 87 E HA -0.197 4.158 4.350 0.007 0.000 0.196 87 E C 1.549 178.216 176.600 0.111 0.000 0.993 87 E CA 1.116 57.559 56.400 0.073 0.000 0.819 87 E CB -0.008 29.716 29.700 0.040 0.000 0.745 87 E HN 0.378 nan 8.360 nan 0.000 0.477 88 D N 0.316 120.767 120.400 0.085 0.000 2.123 88 D HA -0.094 4.550 4.640 0.007 0.000 0.200 88 D C 1.951 178.331 176.300 0.134 0.000 0.976 88 D CA 0.763 54.815 54.000 0.087 0.000 0.831 88 D CB -0.064 40.772 40.800 0.060 0.000 0.974 88 D HN 0.155 nan 8.370 nan 0.000 0.469 89 I N 0.585 121.241 120.570 0.144 0.000 2.353 89 I HA -0.198 3.976 4.170 0.007 0.000 0.248 89 I C 2.367 178.652 176.117 0.280 0.000 1.119 89 I CA 0.878 62.305 61.300 0.211 0.000 1.417 89 I CB -0.288 37.748 38.000 0.060 0.000 1.078 89 I HN 0.122 nan 8.210 nan 0.000 0.421 90 H N 0.667 119.802 119.070 0.108 0.000 2.387 90 H HA -0.186 4.373 4.556 0.006 0.000 0.299 90 H C 1.411 176.823 175.328 0.139 0.000 1.099 90 H CA 1.737 57.850 56.048 0.109 0.000 1.315 90 H CB 0.205 29.996 29.762 0.049 0.000 1.380 90 H HN 0.316 nan 8.280 nan 0.000 0.513 91 D N 0.236 120.730 120.400 0.157 0.000 2.149 91 D HA -0.095 4.549 4.640 0.007 0.000 0.201 91 D C 2.207 178.539 176.300 0.055 0.000 0.972 91 D CA 0.811 54.861 54.000 0.085 0.000 0.835 91 D CB 0.077 40.927 40.800 0.082 0.000 0.966 91 D HN 0.249 nan 8.370 nan 0.000 0.476 92 K N -0.652 119.814 120.400 0.110 0.000 2.243 92 K HA 0.018 4.343 4.320 0.007 0.000 0.201 92 K C 1.388 177.980 176.600 -0.014 0.000 1.051 92 K CA 0.605 56.915 56.287 0.039 0.000 0.970 92 K CB 0.002 32.525 32.500 0.039 0.000 0.755 92 K HN -0.005 nan 8.250 nan 0.000 0.465 93 F N -0.768 119.225 119.950 0.071 0.000 2.731 93 F HA 0.323 4.854 4.527 0.007 0.000 0.298 93 F C 1.785 177.693 175.800 0.180 0.000 1.106 93 F CA 0.221 58.325 58.000 0.172 0.000 1.329 93 F CB 0.174 39.228 39.000 0.091 0.000 1.100 93 F HN -0.000 nan 8.300 nan 0.000 0.592 94 A N -0.060 122.802 122.820 0.069 0.000 2.067 94 A HA -0.169 4.155 4.320 0.007 0.000 0.219 94 A C 1.984 179.579 177.584 0.018 0.000 1.158 94 A CA 1.449 53.446 52.037 -0.067 0.000 0.661 94 A CB -0.584 18.211 19.000 -0.342 0.000 0.801 94 A HN 0.350 nan 8.150 nan 0.000 0.452 95 E N -1.456 118.707 120.200 -0.061 0.000 2.171 95 E HA -0.221 4.134 4.350 0.007 0.000 0.197 95 E C 0.958 177.307 176.600 -0.418 0.000 0.997 95 E CA 1.887 58.081 56.400 -0.343 0.000 0.810 95 E CB -0.227 29.075 29.700 -0.662 0.000 0.738 95 E HN 0.876 nan 8.360 nan 0.000 0.467 96 Y N -1.932 118.374 120.300 0.010 0.000 2.445 96 Y HA 0.406 4.960 4.550 0.006 0.000 0.247 96 Y C 0.780 176.592 175.900 -0.148 0.000 1.129 96 Y CA 0.058 58.097 58.100 -0.101 0.000 1.251 96 Y CB 1.611 39.944 38.460 -0.212 0.000 1.176 96 Y HN -0.008 nan 8.280 nan 0.000 0.522 97 G N 0.072 109.063 108.800 0.318 0.000 2.451 97 G HA2 0.262 4.227 3.960 0.007 0.000 0.292 97 G HA3 0.262 4.227 3.960 0.007 0.000 0.292 97 G C -1.813 173.361 174.900 0.455 0.000 1.427 97 G CA -1.115 44.201 45.100 0.361 0.000 0.792 97 G HN -0.078 nan 8.290 nan 0.000 0.498 98 E N 0.183 120.582 120.200 0.332 0.000 2.265 98 E HA 0.343 4.697 4.350 0.007 0.000 0.272 98 E C 0.028 176.759 176.600 0.219 0.000 1.067 98 E CA -0.286 56.252 56.400 0.229 0.000 0.900 98 E CB 0.221 30.024 29.700 0.173 0.000 1.017 98 E HN 0.333 nan 8.360 nan 0.000 0.431 99 I N 5.789 126.441 120.570 0.136 0.000 2.337 99 I HA 0.073 4.247 4.170 0.007 0.000 0.291 99 I C 1.138 177.292 176.117 0.063 0.000 1.046 99 I CA -0.395 60.903 61.300 -0.004 0.000 1.324 99 I CB 1.028 39.020 38.000 -0.015 0.000 1.409 99 I HN 0.580 nan 8.210 nan 0.000 0.494 100 K N 4.126 124.550 120.400 0.039 0.000 2.076 100 K HA 0.119 4.443 4.320 0.007 0.000 0.204 100 K C 0.120 176.751 176.600 0.051 0.000 1.051 100 K CA 1.273 57.598 56.287 0.063 0.000 0.949 100 K CB 0.212 32.761 32.500 0.081 0.000 0.726 100 K HN 0.558 nan 8.250 nan 0.000 0.443 101 N N -0.826 117.896 118.700 0.037 0.000 2.405 101 N HA 0.306 5.050 4.740 0.007 0.000 0.274 101 N C -1.459 174.078 175.510 0.045 0.000 1.170 101 N CA -0.501 52.588 53.050 0.066 0.000 0.848 101 N CB 2.078 40.646 38.487 0.136 0.000 1.629 101 N HN -0.139 nan 8.380 nan 0.000 0.481 102 I N 1.661 122.267 120.570 0.059 0.000 2.512 102 I HA 0.218 4.392 4.170 0.007 0.000 0.287 102 I C -1.123 175.052 176.117 0.097 0.000 1.069 102 I CA -0.499 60.825 61.300 0.040 0.000 1.056 102 I CB 1.569 39.559 38.000 -0.016 0.000 1.229 102 I HN 0.362 nan 8.210 nan 0.000 0.429 103 H N 6.390 125.440 119.070 -0.033 0.000 2.476 103 H HA 0.553 5.112 4.556 0.005 0.000 0.328 103 H C -0.777 174.511 175.328 -0.067 0.000 1.073 103 H CA -0.352 55.686 56.048 -0.017 0.000 1.229 103 H CB 1.909 31.698 29.762 0.046 0.000 1.432 103 H HN 0.362 nan 8.280 nan 0.000 0.477 104 L N 3.995 125.214 121.223 -0.008 0.000 2.462 104 L HA 0.317 4.661 4.340 0.007 0.000 0.255 104 L C -0.811 175.979 176.870 -0.133 0.000 1.076 104 L CA -0.672 54.108 54.840 -0.100 0.000 0.920 104 L CB 0.232 42.243 42.059 -0.079 0.000 1.214 104 L HN 0.632 nan 8.230 nan 0.000 0.472 105 N N 3.622 122.180 118.700 -0.236 0.000 2.518 105 N HA 0.448 5.193 4.740 0.007 0.000 0.283 105 N C -0.471 174.936 175.510 -0.172 0.000 1.119 105 N CA -0.243 52.704 53.050 -0.172 0.000 0.983 105 N CB 1.896 40.308 38.487 -0.125 0.000 1.139 105 N HN 0.416 nan 8.380 nan 0.000 0.465 106 L N 0.547 121.724 121.223 -0.076 0.000 2.334 106 L HA 0.230 4.574 4.340 0.007 0.000 0.277 106 L C 0.887 177.747 176.870 -0.018 0.000 1.075 106 L CA -0.757 54.055 54.840 -0.047 0.000 0.804 106 L CB 0.756 42.794 42.059 -0.035 0.000 1.174 106 L HN 0.393 nan 8.230 nan 0.000 0.438 107 D N 2.616 123.018 120.400 0.003 0.000 2.412 107 D HA -0.044 4.600 4.640 0.007 0.000 0.257 107 D C 0.770 177.082 176.300 0.019 0.000 1.217 107 D CA -0.210 53.808 54.000 0.030 0.000 0.897 107 D CB 0.973 41.805 40.800 0.054 0.000 1.132 107 D HN 0.364 nan 8.370 nan 0.000 0.493 108 R N 3.457 123.971 120.500 0.023 0.000 2.276 108 R HA -0.042 4.302 4.340 0.007 0.000 0.203 108 R C 1.882 178.185 176.300 0.006 0.000 1.017 108 R CA 0.302 56.408 56.100 0.011 0.000 1.010 108 R CB -0.450 29.862 30.300 0.020 0.000 0.900 108 R HN 0.549 nan 8.270 nan 0.000 0.469 109 R N 0.382 120.891 120.500 0.015 0.000 2.100 109 R HA -0.047 4.298 4.340 0.007 0.000 0.220 109 R C 1.316 177.618 176.300 0.003 0.000 1.091 109 R CA 1.746 57.854 56.100 0.012 0.000 0.986 109 R CB 0.228 30.542 30.300 0.023 0.000 0.888 109 R HN 0.281 nan 8.270 nan 0.000 0.444 110 T N -4.761 109.799 114.554 0.009 0.000 2.990 110 T HA 0.240 4.594 4.350 0.007 0.000 0.249 110 T C 1.357 175.979 174.700 -0.130 0.000 1.039 110 T CA 0.542 62.637 62.100 -0.008 0.000 1.036 110 T CB 0.872 69.814 68.868 0.124 0.000 0.994 110 T HN 0.347 nan 8.240 nan 0.000 0.489 111 G N 0.626 109.366 108.800 -0.100 0.000 2.184 111 G HA2 -0.261 3.703 3.960 0.007 0.000 0.264 111 G HA3 -0.261 3.703 3.960 0.007 0.000 0.264 111 G C -0.059 174.726 174.900 -0.193 0.000 0.975 111 G CA 0.330 45.333 45.100 -0.162 0.000 0.642 111 G HN 0.599 nan 8.290 nan 0.000 0.536 112 Y N 0.174 120.456 120.300 -0.030 0.000 2.295 112 Y HA 0.618 5.172 4.550 0.007 0.000 0.331 112 Y C 1.586 177.453 175.900 -0.056 0.000 1.311 112 Y CA -0.943 57.133 58.100 -0.040 0.000 1.430 112 Y CB 0.343 38.775 38.460 -0.047 0.000 1.339 112 Y HN 0.134 nan 8.280 nan 0.000 0.552 113 L N 1.941 123.241 121.223 0.128 0.000 2.456 113 L HA 0.110 4.454 4.340 0.007 0.000 0.272 113 L C 0.320 177.171 176.870 -0.032 0.000 1.189 113 L CA -0.434 54.401 54.840 -0.009 0.000 0.846 113 L CB 0.187 42.222 42.059 -0.040 0.000 1.111 113 L HN 0.485 nan 8.230 nan 0.000 0.475 114 K N 1.532 121.872 120.400 -0.100 0.000 2.230 114 K HA 0.126 4.451 4.320 0.007 0.000 0.253 114 K C 1.052 177.587 176.600 -0.109 0.000 1.008 114 K CA 0.458 56.706 56.287 -0.065 0.000 0.910 114 K CB 0.848 33.318 32.500 -0.050 0.000 0.994 114 K HN 0.633 nan 8.250 nan 0.000 0.495 115 G N 1.156 109.960 108.800 0.006 0.000 3.061 115 G HA2 0.020 3.984 3.960 0.007 0.000 0.208 115 G HA3 0.020 3.984 3.960 0.007 0.000 0.208 115 G C -0.563 174.326 174.900 -0.017 0.000 1.175 115 G CA 0.562 45.658 45.100 -0.007 0.000 0.812 115 G HN 0.568 nan 8.290 nan 0.000 0.523 116 Y N -1.896 118.338 120.300 -0.110 0.000 2.570 116 Y HA 0.819 5.373 4.550 0.006 0.000 0.345 116 Y C -0.469 175.278 175.900 -0.256 0.000 1.014 116 Y CA -1.575 56.360 58.100 -0.275 0.000 1.063 116 Y CB 1.285 39.509 38.460 -0.393 0.000 1.272 116 Y HN -0.118 nan 8.280 nan 0.000 0.477 117 T N 3.762 118.182 114.554 -0.224 0.000 2.916 117 T HA 0.503 4.857 4.350 0.007 0.000 0.305 117 T C -1.222 173.374 174.700 -0.175 0.000 1.119 117 T CA -0.808 61.183 62.100 -0.181 0.000 1.008 117 T CB 1.418 70.157 68.868 -0.215 0.000 1.129 117 T HN 0.644 nan 8.240 nan 0.000 0.480 118 L N 2.383 123.585 121.223 -0.037 0.000 2.307 118 L HA 0.752 5.096 4.340 0.007 0.000 0.284 118 L C -0.722 176.097 176.870 -0.085 0.000 1.023 118 L CA -1.042 53.798 54.840 -0.001 0.000 0.810 118 L CB 1.562 43.667 42.059 0.077 0.000 1.231 118 L HN 0.372 nan 8.230 nan 0.000 0.423 119 V N 2.445 122.271 119.914 -0.146 0.000 2.531 119 V HA 0.351 4.475 4.120 0.007 0.000 0.301 119 V C -0.249 175.768 176.094 -0.128 0.000 1.034 119 V CA -0.643 61.507 62.300 -0.250 0.000 0.865 119 V CB 2.290 33.764 31.823 -0.582 0.000 0.995 119 V HN 0.768 nan 8.190 nan 0.000 0.424 120 E N 3.299 123.423 120.200 -0.127 0.000 2.171 120 E HA 0.580 4.934 4.350 0.007 0.000 0.271 120 E C -1.800 174.741 176.600 -0.099 0.000 0.916 120 E CA -0.502 55.905 56.400 0.011 0.000 0.774 120 E CB 1.450 31.196 29.700 0.076 0.000 1.128 120 E HN 0.629 nan 8.360 nan 0.000 0.403 121 Y N 1.757 122.195 120.300 0.230 0.000 2.549 121 Y HA 0.165 4.719 4.550 0.006 0.000 0.339 121 Y C 1.221 177.282 175.900 0.269 0.000 1.053 121 Y CA -0.762 57.474 58.100 0.227 0.000 1.105 121 Y CB 1.558 40.151 38.460 0.221 0.000 1.258 121 Y HN 0.555 nan 8.280 nan 0.000 0.478 122 E N 0.467 120.908 120.200 0.402 0.000 2.208 122 E HA -0.023 4.331 4.350 0.007 0.000 0.193 122 E C -0.272 176.563 176.600 0.391 0.000 0.988 122 E CA 0.866 57.457 56.400 0.317 0.000 0.828 122 E CB 0.249 30.085 29.700 0.226 0.000 0.763 122 E HN 0.632 nan 8.360 nan 0.000 0.478 123 T N -0.549 114.238 114.554 0.387 0.000 2.887 123 T HA 0.150 4.505 4.350 0.007 0.000 0.288 123 T C 0.197 174.983 174.700 0.144 0.000 1.021 123 T CA -0.601 61.684 62.100 0.308 0.000 1.000 123 T CB 1.314 70.286 68.868 0.173 0.000 1.034 123 T HN 0.041 nan 8.240 nan 0.000 0.467 124 Y N 3.429 123.561 120.300 -0.280 0.000 2.181 124 Y HA -0.070 4.483 4.550 0.006 0.000 0.288 124 Y C 2.412 178.126 175.900 -0.311 0.000 1.146 124 Y CA 1.861 59.472 58.100 -0.814 0.000 1.164 124 Y CB 0.097 37.820 38.460 -1.228 0.000 0.982 124 Y HN 0.630 nan 8.280 nan 0.000 0.515 125 K N 0.434 120.775 120.400 -0.099 0.000 2.103 125 K HA -0.237 4.088 4.320 0.007 0.000 0.207 125 K C 1.774 178.257 176.600 -0.195 0.000 1.048 125 K CA 2.045 58.270 56.287 -0.104 0.000 0.930 125 K CB -0.164 32.343 32.500 0.011 0.000 0.716 125 K HN 0.528 nan 8.250 nan 0.000 0.444 126 E N 0.024 120.102 120.200 -0.204 0.000 2.017 126 E HA -0.187 4.167 4.350 0.007 0.000 0.193 126 E C 2.075 178.296 176.600 -0.632 0.000 0.997 126 E CA 1.219 57.406 56.400 -0.355 0.000 0.804 126 E CB -0.206 29.307 29.700 -0.312 0.000 0.757 126 E HN 0.463 nan 8.360 nan 0.000 0.448 127 A N 1.162 123.658 122.820 -0.540 0.000 1.933 127 A HA -0.289 4.035 4.320 0.007 0.000 0.218 127 A C 2.136 179.414 177.584 -0.510 0.000 1.175 127 A CA 1.911 53.706 52.037 -0.404 0.000 0.628 127 A CB -0.535 18.531 19.000 0.110 0.000 0.814 127 A HN 0.264 nan 8.150 nan 0.000 0.444 128 Q N -0.515 118.959 119.800 -0.542 0.000 2.083 128 Q HA 0.030 4.374 4.340 0.007 0.000 0.198 128 Q C 2.079 177.840 176.000 -0.398 0.000 0.969 128 Q CA 1.594 57.093 55.803 -0.508 0.000 0.838 128 Q CB -0.420 28.030 28.738 -0.479 0.000 0.900 128 Q HN 0.520 nan 8.270 nan 0.000 0.436 129 A N 0.953 123.570 122.820 -0.339 0.000 1.883 129 A HA -0.145 4.179 4.320 0.007 0.000 0.217 129 A C 2.354 179.587 177.584 -0.584 0.000 1.186 129 A CA 1.856 53.739 52.037 -0.258 0.000 0.624 129 A CB -1.258 17.713 19.000 -0.049 0.000 0.822 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 A N -0.704 121.661 122.820 -0.758 0.000 1.902 130 A HA -0.137 4.188 4.320 0.007 0.000 0.217 130 A C 2.296 179.449 177.584 -0.718 0.000 1.181 130 A CA 2.002 53.381 52.037 -1.097 0.000 0.623 130 A CB -0.531 18.220 19.000 -0.415 0.000 0.818 130 A HN 0.669 nan 8.150 nan 0.000 0.443 131 M N -0.797 118.501 119.600 -0.503 0.000 2.077 131 M HA -0.157 4.327 4.480 0.007 0.000 0.261 131 M C 1.957 178.048 176.300 -0.348 0.000 1.070 131 M CA 2.217 57.271 55.300 -0.411 0.000 1.125 131 M CB -0.195 32.084 32.600 -0.535 0.000 1.339 131 M HN 0.493 nan 8.290 nan 0.000 0.409 132 E N -0.646 119.357 120.200 -0.328 0.000 2.204 132 E HA -0.096 4.258 4.350 0.007 0.000 0.194 132 E C 1.808 178.280 176.600 -0.213 0.000 0.989 132 E CA 0.973 57.240 56.400 -0.222 0.000 0.824 132 E CB -0.148 29.455 29.700 -0.162 0.000 0.756 132 E HN 0.750 nan 8.360 nan 0.000 0.477 133 G N 0.059 108.667 108.800 -0.320 0.000 2.430 133 G HA2 -0.120 3.844 3.960 0.007 0.000 0.216 133 G HA3 -0.120 3.844 3.960 0.007 0.000 0.216 133 G C 1.361 176.111 174.900 -0.251 0.000 1.146 133 G CA 0.157 45.107 45.100 -0.249 0.000 0.793 133 G HN 0.112 nan 8.290 nan 0.000 0.537 134 L N -0.059 120.945 121.223 -0.367 0.000 2.638 134 L HA 0.229 4.573 4.340 0.007 0.000 0.232 134 L C 0.934 177.685 176.870 -0.199 0.000 1.099 134 L CA -0.275 54.373 54.840 -0.319 0.000 0.883 134 L CB 0.150 41.876 42.059 -0.554 0.000 1.136 134 L HN 0.157 nan 8.230 nan 0.000 0.492 135 N N 0.938 119.535 118.700 -0.170 0.000 2.468 135 N HA 0.011 4.755 4.740 0.007 0.000 0.265 135 N C 1.077 176.542 175.510 -0.075 0.000 1.199 135 N CA 1.080 54.068 53.050 -0.103 0.000 0.928 135 N CB 0.827 39.251 38.487 -0.106 0.000 1.059 135 N HN 0.300 nan 8.380 nan 0.000 0.467 136 G N 2.025 110.796 108.800 -0.048 0.000 2.205 136 G HA2 -0.241 3.724 3.960 0.007 0.000 0.261 136 G HA3 -0.241 3.724 3.960 0.007 0.000 0.261 136 G C -0.025 174.853 174.900 -0.036 0.000 0.980 136 G CA -0.011 45.069 45.100 -0.034 0.000 0.632 136 G HN 0.612 nan 8.290 nan 0.000 0.533 137 Q N 1.128 120.897 119.800 -0.052 0.000 2.299 137 Q HA 0.461 4.805 4.340 0.007 0.000 0.246 137 Q C -0.105 175.872 176.000 -0.037 0.000 0.935 137 Q CA -0.329 55.444 55.803 -0.051 0.000 0.887 137 Q CB 0.818 29.511 28.738 -0.075 0.000 1.223 137 Q HN 0.369 nan 8.270 nan 0.000 0.439 138 D N 0.955 121.338 120.400 -0.029 0.000 2.339 138 D HA 0.379 5.023 4.640 0.007 0.000 0.245 138 D C -0.683 175.605 176.300 -0.019 0.000 1.115 138 D CA -0.250 53.739 54.000 -0.018 0.000 0.917 138 D CB 0.658 41.448 40.800 -0.018 0.000 1.192 138 D HN 0.187 nan 8.370 nan 0.000 0.428 139 L N 2.375 123.594 121.223 -0.006 0.000 2.541 139 L HA 0.326 4.670 4.340 0.007 0.000 0.266 139 L C -0.692 176.158 176.870 -0.033 0.000 0.966 139 L CA -0.358 54.478 54.840 -0.006 0.000 0.871 139 L CB 0.892 42.971 42.059 0.033 0.000 1.232 139 L HN 0.525 nan 8.230 nan 0.000 0.408 140 M N 5.262 124.808 119.600 -0.090 0.000 2.253 140 M HA -0.166 4.318 4.480 0.007 0.000 0.195 140 M C 1.122 177.326 176.300 -0.160 0.000 0.512 140 M CA 1.307 56.481 55.300 -0.210 0.000 0.442 140 M CB -1.878 30.458 32.600 -0.439 0.000 1.189 140 M HN 1.189 nan 8.290 nan 0.000 0.923 141 G N -0.469 108.292 108.800 -0.064 0.000 2.143 141 G HA2 -0.257 3.707 3.960 0.007 0.000 0.249 141 G HA3 -0.257 3.707 3.960 0.007 0.000 0.249 141 G C -0.267 174.642 174.900 0.015 0.000 0.981 141 G CA 0.553 45.640 45.100 -0.022 0.000 0.665 141 G HN 0.631 nan 8.290 nan 0.000 0.528 142 Q N -0.118 119.697 119.800 0.024 0.000 2.309 142 Q HA 0.492 4.837 4.340 0.007 0.000 0.273 142 Q C -2.907 173.112 176.000 0.032 0.000 1.040 142 Q CA -2.006 53.826 55.803 0.048 0.000 0.834 142 Q CB 3.291 32.096 28.738 0.111 0.000 1.345 142 Q HN 0.175 nan 8.270 nan 0.000 0.414 143 P HA 0.233 nan 4.420 nan 0.000 0.293 143 P C -0.740 176.571 177.300 0.018 0.000 1.300 143 P CA -0.208 62.899 63.100 0.012 0.000 0.792 143 P CB 0.535 32.238 31.700 0.006 0.000 0.925 144 I N 0.055 120.635 120.570 0.016 0.000 2.488 144 I HA 0.570 4.745 4.170 0.007 0.000 0.299 144 I C -0.355 175.771 176.117 0.015 0.000 0.984 144 I CA -0.660 60.657 61.300 0.028 0.000 1.250 144 I CB 1.607 39.644 38.000 0.061 0.000 1.389 144 I HN 0.095 nan 8.210 nan 0.000 0.488 145 S N 4.305 120.018 115.700 0.021 0.000 2.472 145 S HA 0.692 5.166 4.470 0.007 0.000 0.303 145 S C -0.427 174.186 174.600 0.023 0.000 1.099 145 S CA -0.680 57.529 58.200 0.015 0.000 1.077 145 S CB 1.903 65.119 63.200 0.026 0.000 1.031 145 S HN 0.503 nan 8.310 nan 0.000 0.487 146 V N 3.224 123.138 119.914 -0.001 0.000 2.443 146 V HA 0.521 4.645 4.120 0.007 0.000 0.293 146 V C -0.672 175.378 176.094 -0.073 0.000 1.021 146 V CA -0.648 61.649 62.300 -0.004 0.000 0.848 146 V CB 1.581 33.402 31.823 -0.003 0.000 0.998 146 V HN 0.873 nan 8.190 nan 0.000 0.424 147 D N 1.902 122.282 120.400 -0.034 0.000 2.531 147 D HA 0.370 5.015 4.640 0.007 0.000 0.244 147 D C -0.837 175.434 176.300 -0.049 0.000 1.090 147 D CA -0.508 53.447 54.000 -0.074 0.000 0.989 147 D CB 2.148 42.992 40.800 0.073 0.000 1.433 147 D HN 0.406 nan 8.370 nan 0.000 0.492 148 W N 0.160 121.528 121.300 0.114 0.000 2.148 148 W HA 0.122 4.786 4.660 0.005 0.000 0.347 148 W C 1.581 178.139 176.519 0.065 0.000 1.288 148 W CA -0.614 56.812 57.345 0.136 0.000 1.252 148 W CB 0.403 29.958 29.460 0.157 0.000 1.156 148 W HN 0.358 nan 8.180 nan 0.000 0.580 149 C N 1.286 120.763 119.300 0.295 0.000 2.513 149 C HA 0.309 4.773 4.460 0.007 0.000 0.292 149 C C 0.418 175.088 174.990 -0.534 0.000 1.359 149 C CA -0.022 58.895 59.018 -0.169 0.000 1.778 149 C CB -0.887 26.728 27.740 -0.207 0.000 2.180 149 C HN 0.439 nan 8.230 nan 0.000 0.509 150 F N 0.705 120.750 119.950 0.158 0.000 2.532 150 F HA 0.587 5.119 4.527 0.009 0.000 0.321 150 F C 0.100 175.936 175.800 0.060 0.000 1.089 150 F CA -0.699 57.340 58.000 0.064 0.000 0.926 150 F CB 1.513 40.527 39.000 0.024 0.000 1.168 150 F HN 0.068 nan 8.300 nan 0.000 0.459 151 V N 0.339 120.370 119.914 0.195 0.000 3.126 151 V HA 0.591 4.715 4.120 0.007 0.000 0.314 151 V C 0.397 176.531 176.094 0.066 0.000 1.138 151 V CA -1.078 61.279 62.300 0.095 0.000 1.034 151 V CB 2.178 34.038 31.823 0.063 0.000 1.075 151 V HN 0.813 nan 8.190 nan 0.000 0.442 152 R N 0.822 121.337 120.500 0.025 0.000 2.275 152 R HA 0.492 4.836 4.340 0.007 0.000 0.199 152 R C 0.773 177.075 176.300 0.004 0.000 0.989 152 R CA 0.900 57.002 56.100 0.004 0.000 1.016 152 R CB 0.371 30.665 30.300 -0.010 0.000 0.918 152 R HN 1.094 nan 8.270 nan 0.000 0.473 153 G N 0.319 109.126 108.800 0.012 0.000 2.428 153 G HA2 0.196 4.161 3.960 0.007 0.000 0.304 153 G HA3 0.196 4.161 3.960 0.007 0.000 0.304 153 G C -2.898 172.008 174.900 0.010 0.000 1.303 153 G CA -1.007 44.097 45.100 0.007 0.000 0.825 153 G HN -0.168 nan 8.290 nan 0.000 0.484 154 P HA 0.420 nan 4.420 nan 0.000 0.272 154 P C -2.270 175.034 177.300 0.006 0.000 1.240 154 P CA -0.651 62.452 63.100 0.004 0.000 0.791 154 P CB -0.180 31.521 31.700 0.001 0.000 0.978 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.105 63.100 0.009 0.000 0.800 155 P CB 0.000 31.705 31.700 0.008 0.000 0.726