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 3jyv_1_O DATA FIRST_RESID 66 DATA SEQUENCE ITGNKIMRIL KSNGLAPEIP EDLYYLIKKA VSVRKHLERN RKDKDAKFRL DATA SEQUENCE ILIESRIHRL ARYYRTVAVL PPNWKYESAT ASAL 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 66 I HA 0.000 nan 4.170 nan 0.000 0.288 66 I C 0.000 176.117 176.117 -0.001 0.000 1.063 66 I CA 0.000 61.303 61.300 0.006 0.000 1.566 66 I CB 0.000 38.007 38.000 0.012 0.000 1.214 67 T N 1.940 116.477 114.554 -0.028 0.000 3.058 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.247 67 T C 1.776 176.453 174.700 -0.038 0.000 0.987 67 T CA 0.840 62.901 62.100 -0.063 0.000 1.062 67 T CB 0.416 69.207 68.868 -0.127 0.000 1.048 67 T HN 0.761 nan 8.240 nan 0.000 0.468 68 G N 3.377 112.161 108.800 -0.026 0.000 2.462 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 68 G C 1.492 176.390 174.900 -0.003 0.000 1.121 68 G CA 1.060 46.150 45.100 -0.017 0.000 0.758 68 G HN 0.621 nan 8.290 nan 0.000 0.559 69 N N 0.724 119.429 118.700 0.008 0.000 2.457 69 N HA -0.032 4.708 4.740 -0.000 0.000 0.180 69 N C 1.787 177.319 175.510 0.037 0.000 1.050 69 N CA 1.069 54.131 53.050 0.020 0.000 0.906 69 N CB -0.230 38.271 38.487 0.024 0.000 0.968 69 N HN 0.397 nan 8.380 nan 0.000 0.445 70 K N 0.501 120.929 120.400 0.048 0.000 2.137 70 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 70 K C 1.821 178.454 176.600 0.056 0.000 1.052 70 K CA 0.224 56.566 56.287 0.093 0.000 0.961 70 K CB 0.120 32.688 32.500 0.114 0.000 0.741 70 K HN -0.068 nan 8.250 nan 0.000 0.452 71 I N 1.664 122.244 120.570 0.018 0.000 2.208 71 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 71 I C 1.710 177.824 176.117 -0.005 0.000 1.097 71 I CA 1.292 62.591 61.300 -0.001 0.000 1.363 71 I CB -0.770 37.221 38.000 -0.016 0.000 1.051 71 I HN 0.286 nan 8.210 nan 0.000 0.413 72 M N 0.318 119.916 119.600 -0.003 0.000 2.654 72 M HA 0.054 4.534 4.480 -0.000 0.000 0.217 72 M C 1.482 177.773 176.300 -0.015 0.000 1.183 72 M CA 0.499 55.794 55.300 -0.008 0.000 0.991 72 M CB -0.725 31.872 32.600 -0.004 0.000 1.749 72 M HN 0.214 nan 8.290 nan 0.000 0.475 73 R N -0.195 120.288 120.500 -0.028 0.000 2.144 73 R HA 0.289 4.629 4.340 -0.000 0.000 0.195 73 R C 1.830 178.086 176.300 -0.074 0.000 1.077 73 R CA 0.818 56.886 56.100 -0.054 0.000 1.120 73 R CB -0.190 30.061 30.300 -0.082 0.000 1.060 73 R HN 0.297 nan 8.270 nan 0.000 0.520 74 I N 1.101 121.616 120.570 -0.091 0.000 2.731 74 I HA -0.032 4.137 4.170 -0.000 0.000 0.260 74 I C 0.584 176.693 176.117 -0.015 0.000 1.138 74 I CA 0.324 61.575 61.300 -0.081 0.000 1.461 74 I CB -0.222 37.696 38.000 -0.137 0.000 1.128 74 I HN -0.122 nan 8.210 nan 0.000 0.438 75 L N 0.903 122.115 121.223 -0.019 0.000 2.479 75 L HA 0.019 4.358 4.340 -0.000 0.000 0.270 75 L C 1.656 178.519 176.870 -0.011 0.000 1.236 75 L CA 0.743 55.577 54.840 -0.010 0.000 0.823 75 L CB -0.008 42.045 42.059 -0.011 0.000 1.098 75 L HN 0.081 nan 8.230 nan 0.000 0.500 76 K N -0.109 120.284 120.400 -0.011 0.000 1.991 76 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 76 K C 1.295 177.888 176.600 -0.011 0.000 1.045 76 K CA 1.296 57.575 56.287 -0.014 0.000 0.937 76 K CB -0.115 32.378 32.500 -0.012 0.000 0.720 76 K HN 0.612 nan 8.250 nan 0.000 0.438 77 S N 0.269 115.965 115.700 -0.007 0.000 4.213 77 S HA 0.162 4.632 4.470 -0.000 0.000 0.205 77 S C -0.971 173.625 174.600 -0.006 0.000 1.008 77 S CA -0.779 57.418 58.200 -0.005 0.000 1.742 77 S CB 0.177 63.376 63.200 -0.002 0.000 0.754 77 S HN 0.421 nan 8.310 nan 0.000 0.715 78 N N -1.076 117.621 118.700 -0.005 0.000 2.367 78 N HA 0.443 5.183 4.740 -0.000 0.000 0.278 78 N C 0.115 175.622 175.510 -0.006 0.000 1.117 78 N CA -0.278 52.768 53.050 -0.006 0.000 0.867 78 N CB 1.368 39.852 38.487 -0.006 0.000 1.649 78 N HN 0.947 nan 8.380 nan 0.000 0.479 79 G N 0.007 108.802 108.800 -0.009 0.000 2.241 79 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 79 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 79 G C -0.307 174.587 174.900 -0.009 0.000 0.998 79 G CA -0.010 45.084 45.100 -0.010 0.000 0.621 79 G HN 0.447 nan 8.290 nan 0.000 0.519 80 L N 1.890 123.110 121.223 -0.005 0.000 2.387 80 L HA 0.708 5.048 4.340 -0.000 0.000 0.267 80 L C 1.722 178.590 176.870 -0.004 0.000 1.197 80 L CA 0.749 55.590 54.840 0.000 0.000 1.070 80 L CB 0.699 42.762 42.059 0.007 0.000 1.349 80 L HN 0.357 nan 8.230 nan 0.000 0.422 81 A N 2.866 125.679 122.820 -0.012 0.000 2.123 81 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 81 A C -0.401 177.177 177.584 -0.010 0.000 1.152 81 A CA 0.374 52.401 52.037 -0.017 0.000 0.728 81 A CB -0.830 18.147 19.000 -0.038 0.000 0.814 81 A HN 0.484 nan 8.150 nan 0.000 0.464 82 P HA -0.107 nan 4.420 nan 0.000 0.231 82 P C 0.312 177.636 177.300 0.040 0.000 1.158 82 P CA 0.661 63.778 63.100 0.028 0.000 0.763 82 P CB -0.022 31.701 31.700 0.038 0.000 0.805 83 E N 0.999 121.212 120.200 0.023 0.000 2.003 83 E HA 0.053 4.403 4.350 -0.000 0.000 0.279 83 E C 0.965 177.559 176.600 -0.010 0.000 1.132 83 E CA -0.356 56.056 56.400 0.020 0.000 0.888 83 E CB 0.191 29.897 29.700 0.010 0.000 1.056 83 E HN 0.071 nan 8.360 nan 0.000 0.399 84 I N 2.684 123.238 120.570 -0.026 0.000 2.916 84 I HA 0.053 4.222 4.170 -0.000 0.000 0.267 84 I C -1.460 174.604 176.117 -0.089 0.000 1.263 84 I CA -0.036 61.196 61.300 -0.114 0.000 1.471 84 I CB -0.759 37.063 38.000 -0.297 0.000 1.089 84 I HN 0.387 nan 8.210 nan 0.000 0.468 85 P HA -0.098 nan 4.420 nan 0.000 0.239 85 P C 1.368 178.685 177.300 0.028 0.000 1.184 85 P CA 0.963 64.058 63.100 -0.008 0.000 0.760 85 P CB 0.094 31.792 31.700 -0.004 0.000 0.884 86 E N 0.079 120.295 120.200 0.026 0.000 2.122 86 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 86 E C 1.617 178.292 176.600 0.124 0.000 0.977 86 E CA 1.086 57.528 56.400 0.070 0.000 0.820 86 E CB -0.744 28.970 29.700 0.023 0.000 0.770 86 E HN 0.047 nan 8.360 nan 0.000 0.462 87 D N -0.614 119.831 120.400 0.076 0.000 2.149 87 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 87 D C 1.875 178.256 176.300 0.135 0.000 0.972 87 D CA 0.588 54.665 54.000 0.128 0.000 0.835 87 D CB -0.093 40.729 40.800 0.037 0.000 0.966 87 D HN 0.200 nan 8.370 nan 0.000 0.476 88 L N -0.067 121.210 121.223 0.090 0.000 2.046 88 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 88 L C 1.830 178.778 176.870 0.131 0.000 1.077 88 L CA 1.643 56.540 54.840 0.095 0.000 0.747 88 L CB -0.914 41.199 42.059 0.090 0.000 0.896 88 L HN 0.220 nan 8.230 nan 0.000 0.432 89 Y N -0.944 119.371 120.300 0.025 0.000 2.395 89 Y HA -0.263 4.287 4.550 -0.000 0.000 0.293 89 Y C 2.501 178.450 175.900 0.083 0.000 1.123 89 Y CA 1.237 59.351 58.100 0.024 0.000 1.227 89 Y CB -0.326 38.137 38.460 0.005 0.000 1.012 89 Y HN 0.274 nan 8.280 nan 0.000 0.552 90 Y N 0.281 120.582 120.300 0.002 0.000 2.092 90 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 90 Y C 2.014 177.859 175.900 -0.091 0.000 1.126 90 Y CA 1.955 60.024 58.100 -0.052 0.000 1.111 90 Y CB -0.894 37.564 38.460 -0.003 0.000 0.987 90 Y HN 0.084 nan 8.280 nan 0.000 0.489 91 L N -0.413 120.670 121.223 -0.233 0.000 2.093 91 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 91 L C 2.522 179.256 176.870 -0.228 0.000 1.085 91 L CA 0.835 55.471 54.840 -0.339 0.000 0.755 91 L CB -0.610 41.348 42.059 -0.169 0.000 0.904 91 L HN 0.261 nan 8.230 nan 0.000 0.435 92 I N 0.331 120.807 120.570 -0.157 0.000 2.163 92 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 92 I C 2.556 178.556 176.117 -0.194 0.000 1.085 92 I CA 1.558 62.771 61.300 -0.145 0.000 1.347 92 I CB -0.668 37.264 38.000 -0.113 0.000 1.044 92 I HN 0.231 nan 8.210 nan 0.000 0.408 93 K N 1.003 121.236 120.400 -0.279 0.000 2.228 93 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 93 K C 1.838 178.324 176.600 -0.190 0.000 1.051 93 K CA 1.141 57.257 56.287 -0.286 0.000 0.960 93 K CB 0.130 32.355 32.500 -0.458 0.000 0.743 93 K HN 0.032 nan 8.250 nan 0.000 0.458 94 K N -0.785 119.491 120.400 -0.206 0.000 2.352 94 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 94 K C 1.723 178.229 176.600 -0.157 0.000 1.038 94 K CA 0.712 56.894 56.287 -0.175 0.000 1.023 94 K CB 0.490 32.847 32.500 -0.239 0.000 0.840 94 K HN 0.122 nan 8.250 nan 0.000 0.519 95 A N 1.049 123.771 122.820 -0.163 0.000 1.969 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 95 A C 2.197 179.737 177.584 -0.075 0.000 1.169 95 A CA 1.275 53.244 52.037 -0.113 0.000 0.635 95 A CB -0.480 18.458 19.000 -0.104 0.000 0.810 95 A HN 0.075 nan 8.150 nan 0.000 0.445 96 V N -0.798 119.068 119.914 -0.079 0.000 2.871 96 V HA -0.076 4.044 4.120 -0.000 0.000 0.256 96 V C 2.414 178.483 176.094 -0.042 0.000 1.082 96 V CA 2.299 64.566 62.300 -0.056 0.000 1.105 96 V CB 0.047 31.833 31.823 -0.062 0.000 0.713 96 V HN 0.550 nan 8.190 nan 0.000 0.473 97 S N -1.207 114.463 115.700 -0.050 0.000 2.406 97 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 97 S C 1.800 176.393 174.600 -0.012 0.000 1.030 97 S CA 1.431 59.612 58.200 -0.033 0.000 0.958 97 S CB 0.326 63.501 63.200 -0.043 0.000 0.811 97 S HN 0.455 nan 8.310 nan 0.000 0.489 98 V N 1.720 121.624 119.914 -0.016 0.000 3.041 98 V HA 0.163 4.283 4.120 -0.000 0.000 0.260 98 V C 1.954 178.105 176.094 0.096 0.000 1.105 98 V CA 1.174 63.489 62.300 0.026 0.000 1.125 98 V CB -0.490 31.330 31.823 -0.005 0.000 0.730 98 V HN 0.368 nan 8.190 nan 0.000 0.479 99 R N -0.405 120.116 120.500 0.036 0.000 2.323 99 R HA 0.023 4.363 4.340 -0.000 0.000 0.198 99 R C 2.020 178.333 176.300 0.022 0.000 0.988 99 R CA 0.486 56.600 56.100 0.023 0.000 1.041 99 R CB -0.029 30.265 30.300 -0.008 0.000 0.926 99 R HN 0.505 nan 8.270 nan 0.000 0.476 100 K N -0.709 119.714 120.400 0.039 0.000 2.155 100 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 100 K C 1.635 178.276 176.600 0.067 0.000 1.052 100 K CA 1.237 57.546 56.287 0.037 0.000 0.948 100 K CB -0.080 32.440 32.500 0.034 0.000 0.728 100 K HN 0.288 nan 8.250 nan 0.000 0.448 101 H N 0.153 119.213 119.070 -0.017 0.000 2.551 101 H HA 0.136 4.692 4.556 0.000 0.000 0.266 101 H C 1.176 176.496 175.328 -0.013 0.000 0.977 101 H CA 0.555 56.596 56.048 -0.012 0.000 1.163 101 H CB 0.208 29.964 29.762 -0.010 0.000 1.381 101 H HN 0.030 nan 8.280 nan 0.000 0.581 102 L N -0.235 120.938 121.223 -0.082 0.000 2.693 102 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 102 L C 0.999 177.821 176.870 -0.081 0.000 1.127 102 L CA 0.214 54.976 54.840 -0.130 0.000 0.914 102 L CB 0.269 42.285 42.059 -0.071 0.000 1.193 102 L HN 0.284 nan 8.230 nan 0.000 0.502 103 E N 0.129 120.300 120.200 -0.048 0.000 2.465 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 103 E C 1.728 178.305 176.600 -0.038 0.000 1.053 103 E CA -0.119 56.259 56.400 -0.036 0.000 0.869 103 E CB 0.489 30.178 29.700 -0.019 0.000 0.977 103 E HN 0.295 nan 8.360 nan 0.000 0.483 104 R N 0.381 120.845 120.500 -0.060 0.000 2.087 104 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 104 R C 0.713 176.975 176.300 -0.064 0.000 1.137 104 R CA 0.640 56.708 56.100 -0.053 0.000 1.022 104 R CB 0.522 30.786 30.300 -0.060 0.000 0.920 104 R HN -0.013 nan 8.270 nan 0.000 0.451 105 N N -1.196 117.446 118.700 -0.097 0.000 2.934 105 N HA 0.207 4.947 4.740 -0.000 0.000 0.253 105 N C -0.749 174.705 175.510 -0.092 0.000 1.466 105 N CA -0.510 52.493 53.050 -0.079 0.000 0.858 105 N CB 1.700 40.144 38.487 -0.071 0.000 1.459 105 N HN -0.014 nan 8.380 nan 0.000 0.532 106 R N 0.493 120.952 120.500 -0.069 0.000 2.509 106 R HA 0.066 4.406 4.340 -0.000 0.000 0.297 106 R C 1.152 177.418 176.300 -0.057 0.000 0.951 106 R CA -0.165 55.895 56.100 -0.067 0.000 1.103 106 R CB 0.465 30.733 30.300 -0.053 0.000 1.283 106 R HN 0.468 nan 8.270 nan 0.000 0.534 107 K N 1.811 122.182 120.400 -0.048 0.000 1.977 107 K HA -0.171 4.148 4.320 -0.000 0.000 0.218 107 K C 0.197 176.780 176.600 -0.028 0.000 1.051 107 K CA 1.691 57.960 56.287 -0.031 0.000 0.953 107 K CB -0.354 32.133 32.500 -0.022 0.000 0.727 107 K HN -0.008 nan 8.250 nan 0.000 0.445 108 D N 0.470 120.849 120.400 -0.035 0.000 4.055 108 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 108 D C 0.266 176.574 176.300 0.014 0.000 1.089 108 D CA 1.018 55.000 54.000 -0.031 0.000 1.033 108 D CB 0.233 40.974 40.800 -0.097 0.000 0.876 108 D HN 0.615 nan 8.370 nan 0.000 0.468 109 K N 3.213 123.658 120.400 0.075 0.000 2.035 109 K HA -0.073 4.247 4.320 -0.000 0.000 0.213 109 K C 1.619 178.391 176.600 0.287 0.000 1.027 109 K CA 0.550 56.941 56.287 0.174 0.000 0.950 109 K CB -0.350 32.259 32.500 0.181 0.000 0.790 109 K HN 0.179 nan 8.250 nan 0.000 0.448 110 D N 0.774 121.325 120.400 0.251 0.000 2.178 110 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 110 D C 1.833 178.278 176.300 0.242 0.000 0.974 110 D CA 1.155 55.322 54.000 0.278 0.000 0.841 110 D CB 0.000 40.876 40.800 0.126 0.000 0.953 110 D HN 0.440 nan 8.370 nan 0.000 0.478 111 A N 0.013 122.943 122.820 0.182 0.000 2.119 111 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 111 A C 1.956 179.609 177.584 0.114 0.000 1.153 111 A CA 0.793 52.938 52.037 0.179 0.000 0.692 111 A CB -0.224 18.978 19.000 0.337 0.000 0.799 111 A HN 0.139 nan 8.150 nan 0.000 0.458 112 K N -1.309 119.125 120.400 0.056 0.000 2.116 112 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 112 K C 1.490 178.051 176.600 -0.066 0.000 1.052 112 K CA 1.017 57.275 56.287 -0.049 0.000 0.952 112 K CB -0.288 32.120 32.500 -0.153 0.000 0.729 112 K HN 0.470 nan 8.250 nan 0.000 0.446 113 F N 1.527 121.485 119.950 0.013 0.000 2.102 113 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 113 F C 2.665 178.473 175.800 0.013 0.000 1.105 113 F CA 1.317 59.325 58.000 0.012 0.000 1.239 113 F CB -0.318 38.690 39.000 0.013 0.000 0.991 113 F HN -0.083 nan 8.300 nan 0.000 0.474 114 R N 0.341 120.974 120.500 0.223 0.000 2.127 114 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 114 R C 2.040 178.384 176.300 0.074 0.000 1.134 114 R CA 1.034 57.208 56.100 0.124 0.000 0.975 114 R CB -0.771 29.591 30.300 0.103 0.000 0.865 114 R HN 0.290 nan 8.270 nan 0.000 0.447 115 L N 0.137 121.396 121.223 0.059 0.000 2.093 115 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 115 L C 1.783 178.662 176.870 0.016 0.000 1.085 115 L CA 1.571 56.424 54.840 0.022 0.000 0.755 115 L CB -0.250 41.814 42.059 0.009 0.000 0.904 115 L HN 0.254 nan 8.230 nan 0.000 0.435 116 I N -1.091 119.496 120.570 0.028 0.000 2.179 116 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 116 I C 2.453 178.597 176.117 0.044 0.000 1.088 116 I CA 1.519 62.837 61.300 0.029 0.000 1.357 116 I CB -0.407 37.615 38.000 0.037 0.000 1.051 116 I HN 0.312 nan 8.210 nan 0.000 0.409 117 L N 1.345 122.603 121.223 0.058 0.000 1.970 117 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 117 L C 2.546 179.437 176.870 0.035 0.000 1.071 117 L CA 2.053 56.925 54.840 0.053 0.000 0.751 117 L CB -0.282 41.812 42.059 0.057 0.000 0.889 117 L HN 0.283 nan 8.230 nan 0.000 0.432 118 I N -3.595 116.983 120.570 0.015 0.000 2.617 118 I HA -0.151 4.019 4.170 -0.000 0.000 0.256 118 I C 2.163 178.267 176.117 -0.021 0.000 1.167 118 I CA 1.419 62.710 61.300 -0.015 0.000 1.469 118 I CB -0.500 37.466 38.000 -0.056 0.000 1.098 118 I HN 0.355 nan 8.210 nan 0.000 0.436 119 E N 1.244 121.439 120.200 -0.009 0.000 2.318 119 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 119 E C 2.000 178.615 176.600 0.026 0.000 0.998 119 E CA 0.538 56.933 56.400 -0.008 0.000 0.859 119 E CB 0.284 29.973 29.700 -0.018 0.000 0.812 119 E HN 0.484 nan 8.360 nan 0.000 0.492 120 S N 0.224 115.952 115.700 0.047 0.000 2.470 120 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 120 S C 1.643 176.307 174.600 0.107 0.000 1.006 120 S CA 0.114 58.367 58.200 0.088 0.000 0.934 120 S CB 0.004 63.254 63.200 0.083 0.000 0.778 120 S HN 0.214 nan 8.310 nan 0.000 0.517 121 R N 0.875 121.420 120.500 0.074 0.000 2.193 121 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 121 R C 1.744 178.102 176.300 0.096 0.000 1.110 121 R CA 0.897 57.044 56.100 0.078 0.000 0.988 121 R CB -0.422 29.911 30.300 0.055 0.000 0.871 121 R HN 0.441 nan 8.270 nan 0.000 0.458 122 I N -1.173 119.452 120.570 0.092 0.000 2.394 122 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 122 I C 2.229 178.461 176.117 0.192 0.000 1.136 122 I CA 1.263 62.626 61.300 0.106 0.000 1.425 122 I CB -0.364 37.672 38.000 0.060 0.000 1.079 122 I HN 0.303 nan 8.210 nan 0.000 0.425 123 H N 0.672 119.789 119.070 0.078 0.000 2.482 123 H HA -0.012 4.543 4.556 -0.000 0.000 0.286 123 H C 2.395 177.771 175.328 0.079 0.000 1.017 123 H CA 0.446 56.548 56.048 0.090 0.000 1.322 123 H CB 0.401 30.205 29.762 0.069 0.000 1.426 123 H HN 0.110 nan 8.280 nan 0.000 0.546 124 R N 0.163 120.751 120.500 0.147 0.000 2.153 124 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 124 R C 1.896 178.303 176.300 0.179 0.000 1.072 124 R CA 0.227 56.381 56.100 0.090 0.000 0.990 124 R CB 0.154 30.505 30.300 0.085 0.000 0.889 124 R HN 0.264 nan 8.270 nan 0.000 0.452 125 L N 0.061 121.397 121.223 0.188 0.000 2.395 125 L HA 0.107 4.447 4.340 -0.000 0.000 0.218 125 L C 1.679 178.680 176.870 0.218 0.000 1.130 125 L CA 1.403 56.352 54.840 0.181 0.000 0.826 125 L CB -0.495 41.610 42.059 0.077 0.000 0.941 125 L HN 0.223 nan 8.230 nan 0.000 0.451 126 A N -0.923 122.033 122.820 0.225 0.000 2.132 126 A HA -0.085 4.234 4.320 -0.000 0.000 0.213 126 A C 2.347 179.808 177.584 -0.204 0.000 1.154 126 A CA 0.350 52.520 52.037 0.223 0.000 0.753 126 A CB -0.307 19.017 19.000 0.541 0.000 0.826 126 A HN 0.340 nan 8.150 nan 0.000 0.469 127 R N -2.103 118.341 120.500 -0.094 0.000 2.200 127 R HA -0.026 4.314 4.340 -0.000 0.000 0.208 127 R C 1.567 177.758 176.300 -0.181 0.000 1.033 127 R CA 0.637 56.614 56.100 -0.206 0.000 1.000 127 R CB -0.290 29.922 30.300 -0.148 0.000 0.906 127 R HN 0.561 nan 8.270 nan 0.000 0.462 128 Y N -0.054 120.158 120.300 -0.147 0.000 2.122 128 Y HA -0.330 4.220 4.550 -0.000 0.000 0.249 128 Y C 1.810 177.677 175.900 -0.055 0.000 1.070 128 Y CA 2.315 60.383 58.100 -0.052 0.000 1.059 128 Y CB -0.636 37.856 38.460 0.053 0.000 0.988 128 Y HN 0.026 nan 8.280 nan 0.000 0.480 129 Y N 0.852 121.255 120.300 0.172 0.000 2.516 129 Y HA -0.078 4.471 4.550 -0.000 0.000 0.291 129 Y C 2.634 178.527 175.900 -0.012 0.000 1.131 129 Y CA 1.028 59.201 58.100 0.122 0.000 1.281 129 Y CB -0.183 38.410 38.460 0.222 0.000 1.013 129 Y HN 0.139 nan 8.280 nan 0.000 0.554 130 R N -0.140 120.279 120.500 -0.136 0.000 2.083 130 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 130 R C 2.027 178.192 176.300 -0.225 0.000 1.137 130 R CA 2.400 58.288 56.100 -0.354 0.000 0.951 130 R CB -0.604 29.097 30.300 -0.999 0.000 0.851 130 R HN 0.426 nan 8.270 nan 0.000 0.434 131 T N -1.547 112.861 114.554 -0.243 0.000 2.851 131 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 131 T C 1.923 176.516 174.700 -0.179 0.000 1.043 131 T CA 0.945 62.928 62.100 -0.195 0.000 1.140 131 T CB -0.669 68.081 68.868 -0.197 0.000 0.872 131 T HN 0.139 nan 8.240 nan 0.000 0.446 132 V N 1.820 121.588 119.914 -0.244 0.000 2.221 132 V HA 0.476 4.596 4.120 -0.000 0.000 0.240 132 V C 0.852 176.811 176.094 -0.224 0.000 1.041 132 V CA 1.432 63.575 62.300 -0.262 0.000 0.991 132 V CB -0.460 31.151 31.823 -0.354 0.000 0.634 132 V HN 0.852 nan 8.190 nan 0.000 0.450 133 A N -0.609 122.033 122.820 -0.296 0.000 2.429 133 A HA 0.635 4.955 4.320 -0.000 0.000 0.289 133 A C -0.907 176.685 177.584 0.013 0.000 1.043 133 A CA 0.218 52.174 52.037 -0.135 0.000 0.722 133 A CB 1.815 20.743 19.000 -0.119 0.000 1.243 133 A HN 1.213 nan 8.150 nan 0.000 0.415 134 V N 1.666 121.638 119.914 0.097 0.000 2.546 134 V HA 0.335 4.455 4.120 -0.000 0.000 0.260 134 V C 0.248 176.428 176.094 0.144 0.000 0.933 134 V CA -0.410 62.008 62.300 0.197 0.000 0.994 134 V CB -0.333 31.643 31.823 0.255 0.000 1.160 134 V HN 0.669 nan 8.190 nan 0.000 0.523 135 L N 1.072 122.366 121.223 0.119 0.000 2.013 135 L HA 0.271 4.611 4.340 -0.000 0.000 0.204 135 L C -0.787 176.135 176.870 0.085 0.000 1.081 135 L CA 1.554 56.445 54.840 0.085 0.000 0.751 135 L CB -1.719 40.377 42.059 0.063 0.000 0.901 135 L HN 0.519 nan 8.230 nan 0.000 0.440 136 P HA 0.234 nan 4.420 nan 0.000 0.281 136 P C -2.556 174.818 177.300 0.123 0.000 1.286 136 P CA -1.420 61.727 63.100 0.079 0.000 0.772 136 P CB 0.184 31.912 31.700 0.047 0.000 0.862 137 P HA 0.121 nan 4.420 nan 0.000 0.269 137 P C 0.950 178.383 177.300 0.222 0.000 1.252 137 P CA 0.029 63.260 63.100 0.219 0.000 0.780 137 P CB 0.214 32.038 31.700 0.206 0.000 0.829 138 N N 2.166 121.027 118.700 0.268 0.000 2.270 138 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 138 N C 1.357 177.029 175.510 0.270 0.000 1.016 138 N CA 0.815 53.974 53.050 0.181 0.000 0.870 138 N CB -0.323 38.112 38.487 -0.087 0.000 0.979 138 N HN 0.399 nan 8.380 nan 0.000 0.431 139 W N 2.239 123.637 121.300 0.164 0.000 2.325 139 W HA -0.106 4.554 4.660 -0.000 0.000 0.299 139 W C 1.632 178.216 176.519 0.108 0.000 1.215 139 W CA 1.386 58.821 57.345 0.151 0.000 1.244 139 W CB -0.208 29.362 29.460 0.184 0.000 1.140 139 W HN 0.026 nan 8.180 nan 0.000 0.523 140 K N -1.453 118.945 120.400 -0.004 0.000 2.418 140 K HA -0.131 4.189 4.320 -0.000 0.000 0.195 140 K C 1.740 178.325 176.600 -0.025 0.000 1.035 140 K CA 0.672 56.857 56.287 -0.170 0.000 1.003 140 K CB -0.431 31.991 32.500 -0.129 0.000 0.793 140 K HN 0.169 nan 8.250 nan 0.000 0.494 141 Y N 2.303 122.577 120.300 -0.044 0.000 2.243 141 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 141 Y C 1.683 177.563 175.900 -0.034 0.000 1.124 141 Y CA 1.239 59.315 58.100 -0.039 0.000 1.159 141 Y CB 0.128 38.569 38.460 -0.032 0.000 1.008 141 Y HN 0.011 nan 8.280 nan 0.000 0.527 142 E N -0.184 119.937 120.200 -0.133 0.000 2.038 142 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 142 E C 2.225 178.743 176.600 -0.136 0.000 1.000 142 E CA 1.978 58.287 56.400 -0.152 0.000 0.803 142 E CB -0.312 29.425 29.700 0.061 0.000 0.750 142 E HN 0.552 nan 8.360 nan 0.000 0.448 143 S N 0.377 116.005 115.700 -0.120 0.000 2.481 143 S HA 0.090 4.559 4.470 -0.000 0.000 0.231 143 S C 1.970 176.491 174.600 -0.131 0.000 0.996 143 S CA 0.561 58.687 58.200 -0.124 0.000 0.942 143 S CB 0.232 63.304 63.200 -0.214 0.000 0.768 143 S HN 0.277 nan 8.310 nan 0.000 0.520 144 A N 1.902 124.629 122.820 -0.155 0.000 1.878 144 A HA 0.105 4.425 4.320 -0.000 0.000 0.213 144 A C 2.368 179.875 177.584 -0.129 0.000 1.192 144 A CA 1.539 53.502 52.037 -0.123 0.000 0.619 144 A CB -1.326 17.620 19.000 -0.090 0.000 0.837 144 A HN 0.500 nan 8.150 nan 0.000 0.446 145 T N 0.271 114.685 114.554 -0.234 0.000 2.737 145 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 145 T C 2.198 176.879 174.700 -0.032 0.000 1.038 145 T CA 1.577 63.543 62.100 -0.222 0.000 1.144 145 T CB -0.330 68.242 68.868 -0.492 0.000 0.866 145 T HN 0.518 nan 8.240 nan 0.000 0.434 146 A N 0.251 123.083 122.820 0.021 0.000 1.930 146 A HA 0.403 4.722 4.320 -0.000 0.000 0.215 146 A C 1.125 178.729 177.584 0.033 0.000 1.176 146 A CA 0.981 53.102 52.037 0.140 0.000 0.632 146 A CB -0.294 18.784 19.000 0.130 0.000 0.819 146 A HN 0.464 nan 8.150 nan 0.000 0.445 147 S N -2.732 112.960 115.700 -0.014 0.000 3.817 147 S HA 0.156 4.626 4.470 -0.000 0.000 0.690 147 S C -0.041 174.539 174.600 -0.034 0.000 0.542 147 S CA 0.738 58.919 58.200 -0.031 0.000 1.437 147 S CB -1.477 61.708 63.200 -0.025 0.000 0.843 147 S HN 1.894 nan 8.310 nan 0.000 0.992 148 A N 3.997 126.791 122.820 -0.042 0.000 3.141 148 A HA 0.953 5.273 4.320 -0.000 0.000 0.187 148 A C 0.146 177.699 177.584 -0.052 0.000 1.089 148 A CA -0.077 51.941 52.037 -0.033 0.000 1.284 148 A CB 0.062 19.064 19.000 0.003 0.000 1.762 148 A HN 1.649 nan 8.150 nan 0.000 0.626 149 L N 0.000 121.192 121.223 -0.052 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 149 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502