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 1ept_1_B DATA FIRST_RESID 61 DATA SEQUENCE SRIQVRLXGE HNIDVLEGNE QFINAAKIIT HPNFNGNTLD NDIMLIKLSS DATA SEQUENCE PATLNSRVAT VSLPRXSCAA XAGTECLISG WGNTK 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.593 174.600 -0.012 0.000 1.055 61 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 61 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 62 R N 2.668 123.158 120.500 -0.016 0.000 2.513 62 R HA 0.359 nan 4.340 nan 0.000 0.301 62 R C -1.705 174.579 176.300 -0.026 0.000 0.968 62 R CA -0.169 55.920 56.100 -0.018 0.000 0.872 62 R CB 1.239 31.529 30.300 -0.016 0.000 1.177 62 R HN -0.348 7.912 8.270 -0.017 0.000 0.444 63 I N 4.260 124.813 120.570 -0.027 0.000 2.548 63 I HA 0.122 nan 4.170 nan 0.000 0.287 63 I C -2.136 173.957 176.117 -0.040 0.000 1.103 63 I CA -0.319 60.958 61.300 -0.038 0.000 1.049 63 I CB 3.402 41.382 38.000 -0.033 0.000 1.232 63 I HN 0.323 8.521 8.210 -0.021 0.000 0.429 64 Q N 6.457 126.219 119.800 -0.064 0.000 2.290 64 Q HA 0.400 nan 4.340 nan 0.000 0.259 64 Q C -1.032 174.909 176.000 -0.098 0.000 0.941 64 Q CA -0.921 54.839 55.803 -0.071 0.000 0.912 64 Q CB 1.511 30.189 28.738 -0.100 0.000 1.244 64 Q HN 0.177 8.400 8.270 -0.080 0.000 0.441 65 V N 8.357 128.239 119.914 -0.052 0.000 2.432 65 V HA 0.154 nan 4.120 nan 0.000 0.275 65 V C -1.283 174.791 176.094 -0.034 0.000 1.043 65 V CA -0.553 61.723 62.300 -0.041 0.000 0.925 65 V CB 0.769 32.594 31.823 0.003 0.000 0.985 65 V HN 0.900 9.079 8.190 -0.019 0.000 0.466 66 R N 5.784 126.233 120.500 -0.085 0.000 2.275 66 R HA 0.691 nan 4.340 nan 0.000 0.326 66 R C -0.520 175.832 176.300 0.088 0.000 0.973 66 R CA -0.712 55.359 56.100 -0.048 0.000 0.854 66 R CB 0.476 30.536 30.300 -0.400 0.000 1.156 66 R HN 0.299 8.512 8.270 -0.096 0.000 0.487 70 E N -1.006 119.336 120.200 0.237 0.000 2.319 70 E HA 0.129 nan 4.350 nan 0.000 0.268 70 E C -1.089 175.773 176.600 0.437 0.000 1.050 70 E CA -0.197 56.362 56.400 0.265 0.000 0.878 70 E CB 1.354 31.120 29.700 0.110 0.000 1.066 70 E HN -0.572 7.917 8.360 0.249 0.020 0.406 71 H N 3.264 122.509 119.070 0.292 0.000 1.855 71 H HA 0.173 nan 4.556 nan 0.000 0.178 71 H C -1.284 174.284 175.328 0.400 0.000 0.923 71 H CA 1.125 57.389 56.048 0.360 0.000 0.993 71 H CB 2.793 32.668 29.762 0.189 0.000 1.078 71 H HN 0.130 8.873 8.280 0.324 -0.268 0.349 72 N N 1.503 120.311 118.700 0.181 0.000 2.521 72 N HA 0.169 nan 4.740 nan 0.000 0.236 72 N C 1.377 176.876 175.510 -0.017 0.000 1.067 72 N CA -1.768 51.322 53.050 0.067 0.000 0.939 72 N CB -0.324 38.212 38.487 0.083 0.000 1.201 72 N HN -0.502 8.481 8.380 0.248 -0.454 0.511 73 I N -0.603 119.854 120.570 -0.188 0.000 3.083 73 I HA -0.223 nan 4.170 nan 0.000 0.273 73 I C 0.102 176.104 176.117 -0.193 0.000 1.297 73 I CA 1.845 62.928 61.300 -0.362 0.000 1.452 73 I CB -0.353 37.161 38.000 -0.809 0.000 1.078 73 I HN 0.142 8.253 8.210 -0.165 0.000 0.484 74 D N -1.758 118.580 120.400 -0.103 0.000 2.367 74 D HA 0.108 nan 4.640 nan 0.000 0.207 74 D C -0.075 176.216 176.300 -0.014 0.000 1.034 74 D CA 1.367 55.332 54.000 -0.058 0.000 0.861 74 D CB 1.502 42.278 40.800 -0.039 0.000 0.943 74 D HN -0.300 8.235 8.370 -0.080 -0.213 0.515 75 V N 0.160 120.078 119.914 0.007 0.000 2.531 75 V HA 0.192 nan 4.120 nan 0.000 0.301 75 V C -1.152 174.972 176.094 0.050 0.000 1.034 75 V CA -1.145 61.172 62.300 0.029 0.000 0.865 75 V CB 2.716 34.559 31.823 0.033 0.000 0.995 75 V HN -0.502 7.693 8.190 0.002 -0.004 0.424 76 L N 7.034 128.287 121.223 0.049 0.000 2.515 76 L HA -0.153 nan 4.340 nan 0.000 0.281 76 L C -0.044 176.838 176.870 0.021 0.000 1.131 76 L CA 1.025 55.891 54.840 0.043 0.000 0.905 76 L CB -0.215 41.856 42.059 0.019 0.000 1.246 76 L HN 0.434 8.688 8.230 0.040 0.000 0.463 77 E N 4.885 125.104 120.200 0.031 0.000 2.340 77 E HA 0.026 nan 4.350 nan 0.000 0.194 77 E C 0.643 177.250 176.600 0.011 0.000 0.996 77 E CA 0.415 56.836 56.400 0.034 0.000 0.869 77 E CB 0.580 30.321 29.700 0.068 0.000 0.835 77 E HN 0.832 9.613 8.360 0.053 -0.389 0.493 78 G N -0.755 108.037 108.800 -0.014 0.000 2.796 78 G HA2 -0.328 nan 3.960 nan 0.000 0.198 78 G HA3 -0.328 nan 3.960 nan 0.000 0.198 78 G C -0.333 174.542 174.900 -0.041 0.000 1.062 78 G CA 0.304 45.384 45.100 -0.033 0.000 0.752 78 G HN 0.284 8.989 8.290 -0.021 -0.428 0.487 79 N N 0.118 118.811 118.700 -0.011 0.000 2.461 79 N HA -0.104 nan 4.740 nan 0.000 0.188 79 N C -0.636 174.872 175.510 -0.003 0.000 1.134 79 N CA -0.059 52.991 53.050 -0.000 0.000 0.878 79 N CB 0.185 38.689 38.487 0.028 0.000 0.972 79 N HN 0.309 8.694 8.380 0.009 0.000 0.456 80 E N -0.357 119.822 120.200 -0.034 0.000 2.366 80 E HA 0.013 nan 4.350 nan 0.000 0.266 80 E C -1.288 175.240 176.600 -0.119 0.000 1.051 80 E CA 0.053 56.446 56.400 -0.013 0.000 0.884 80 E CB 0.493 30.203 29.700 0.016 0.000 1.006 80 E HN -0.473 7.767 8.360 -0.071 0.078 0.417 81 Q N 2.990 122.806 119.800 0.027 0.000 2.309 81 Q HA 0.327 nan 4.340 nan 0.000 0.270 81 Q C -1.454 174.704 176.000 0.263 0.000 1.023 81 Q CA -1.392 54.423 55.803 0.021 0.000 0.758 81 Q CB 2.830 31.596 28.738 0.047 0.000 1.247 81 Q HN 0.346 8.601 8.270 0.156 0.109 0.455 82 F N 3.196 123.140 119.950 -0.010 0.000 2.385 82 F HA 0.597 nan 4.527 nan 0.000 0.360 82 F C -0.225 175.568 175.800 -0.012 0.000 1.122 82 F CA -2.986 55.005 58.000 -0.016 0.000 1.090 82 F CB 0.164 39.150 39.000 -0.024 0.000 1.150 82 F HN 0.347 8.618 8.300 -0.048 0.000 0.472 83 I N 5.014 125.687 120.570 0.171 0.000 2.466 83 I HA 0.109 nan 4.170 nan 0.000 0.289 83 I C -1.203 174.946 176.117 0.054 0.000 1.026 83 I CA -1.340 60.015 61.300 0.090 0.000 1.078 83 I CB 3.231 41.270 38.000 0.065 0.000 1.249 83 I HN 0.918 9.221 8.210 0.154 0.000 0.429 84 N N 5.545 124.268 118.700 0.039 0.000 2.482 84 N HA 0.266 nan 4.740 nan 0.000 0.260 84 N C -0.554 174.962 175.510 0.010 0.000 1.236 84 N CA -0.223 52.837 53.050 0.017 0.000 0.938 84 N CB 0.868 39.364 38.487 0.014 0.000 1.128 84 N HN 0.158 8.565 8.380 0.044 0.000 0.448 85 A N 1.156 123.976 122.820 -0.000 0.000 2.450 85 A HA 0.190 nan 4.320 nan 0.000 0.255 85 A C -1.104 176.480 177.584 -0.000 0.000 1.096 85 A CA 0.072 52.108 52.037 -0.001 0.000 0.778 85 A CB 0.041 19.036 19.000 -0.009 0.000 1.031 85 A HN 0.445 8.592 8.150 -0.006 0.000 0.494 86 A N 5.018 127.839 122.820 0.001 0.000 1.901 86 A HA 0.115 nan 4.320 nan 0.000 0.210 86 A C 0.007 177.590 177.584 -0.002 0.000 1.208 86 A CA 1.129 53.167 52.037 0.001 0.000 0.644 86 A CB 1.210 20.212 19.000 0.003 0.000 0.863 86 A HN 0.899 8.950 8.150 0.003 0.101 0.454 87 K N -1.990 118.408 120.400 -0.003 0.000 2.397 87 K HA 0.308 nan 4.320 nan 0.000 0.253 87 K C -1.991 174.605 176.600 -0.008 0.000 0.932 87 K CA -1.063 55.221 56.287 -0.005 0.000 0.795 87 K CB 2.607 35.105 32.500 -0.005 0.000 1.159 87 K HN -0.590 7.659 8.250 -0.002 0.000 0.424 88 I N 3.060 123.624 120.570 -0.011 0.000 2.382 88 I HA 0.461 nan 4.170 nan 0.000 0.285 88 I C -0.775 175.332 176.117 -0.018 0.000 1.007 88 I CA -0.703 60.587 61.300 -0.016 0.000 1.142 88 I CB 1.139 39.128 38.000 -0.018 0.000 1.289 88 I HN 0.395 8.599 8.210 -0.010 0.000 0.453 89 I N 8.799 129.357 120.570 -0.020 0.000 2.420 89 I HA 0.295 nan 4.170 nan 0.000 0.282 89 I C -1.032 175.070 176.117 -0.025 0.000 1.019 89 I CA -1.125 60.162 61.300 -0.021 0.000 1.130 89 I CB 1.863 39.851 38.000 -0.021 0.000 1.262 89 I HN 0.966 9.163 8.210 -0.020 0.000 0.454 90 T N 3.704 118.243 114.554 -0.024 0.000 2.909 90 T HA 0.317 nan 4.350 nan 0.000 0.289 90 T C -0.049 174.664 174.700 0.022 0.000 1.005 90 T CA -1.851 60.235 62.100 -0.024 0.000 1.084 90 T CB 0.656 69.503 68.868 -0.036 0.000 0.975 90 T HN 0.298 8.528 8.240 -0.018 0.000 0.509 91 H N 5.410 124.476 119.070 -0.006 0.000 2.928 91 H HA 0.054 nan 4.556 nan 0.000 0.338 91 H C 0.329 175.707 175.328 0.085 0.000 1.047 91 H CA -0.322 55.752 56.048 0.043 0.000 1.435 91 H CB 0.745 30.544 29.762 0.062 0.000 1.428 91 H HN 0.008 8.354 8.280 0.110 0.000 0.590 92 P HA -0.052 nan 4.420 nan 0.000 0.223 92 P C -0.505 176.882 177.300 0.145 0.000 1.151 92 P CA 1.567 64.638 63.100 -0.049 0.000 0.787 92 P CB 0.212 31.828 31.700 -0.140 0.000 0.788 93 N N -2.407 116.538 118.700 0.409 0.000 2.235 93 N HA 0.006 nan 4.740 nan 0.000 0.209 93 N C -1.300 174.382 175.510 0.287 0.000 1.122 93 N CA -0.421 52.824 53.050 0.324 0.000 0.845 93 N CB 0.544 39.209 38.487 0.297 0.000 1.004 93 N HN -0.497 8.256 8.380 0.680 0.034 0.499 94 F N 2.174 122.240 119.950 0.194 0.000 2.623 94 F HA -0.279 nan 4.527 nan 0.000 0.383 94 F C -1.143 174.685 175.800 0.046 0.000 1.077 94 F CA 1.363 59.412 58.000 0.082 0.000 1.268 94 F CB 0.452 39.500 39.000 0.080 0.000 1.053 94 F HN -0.647 7.799 8.300 0.489 0.147 0.571 95 N N 7.739 125.998 118.700 -0.736 0.000 2.483 95 N HA 0.164 nan 4.740 nan 0.000 0.267 95 N C -0.138 174.757 175.510 -1.025 0.000 0.998 95 N CA -0.727 51.931 53.050 -0.653 0.000 0.918 95 N CB 1.841 40.154 38.487 -0.291 0.000 1.215 95 N HN 0.346 8.415 8.380 -0.518 0.000 0.500 96 G N 4.353 112.608 108.800 -0.907 0.000 2.679 96 G HA2 -0.092 nan 3.960 nan 0.000 0.212 96 G HA3 -0.092 nan 3.960 nan 0.000 0.212 96 G C 0.418 175.162 174.900 -0.260 0.000 1.137 96 G CA 1.076 45.807 45.100 -0.615 0.000 0.787 96 G HN 0.638 8.529 8.290 -0.666 0.000 0.534 97 N N 0.262 118.822 118.700 -0.233 0.000 2.349 97 N HA -0.056 nan 4.740 nan 0.000 0.180 97 N C 1.518 176.967 175.510 -0.102 0.000 1.024 97 N CA 1.838 54.814 53.050 -0.123 0.000 0.869 97 N CB 1.040 39.466 38.487 -0.102 0.000 1.022 97 N HN 0.116 8.532 8.380 -0.303 -0.217 0.433 98 T N -3.692 110.784 114.554 -0.130 0.000 3.057 98 T HA 0.055 nan 4.350 nan 0.000 0.254 98 T C 1.104 175.764 174.700 -0.067 0.000 1.094 98 T CA -0.354 61.695 62.100 -0.085 0.000 1.088 98 T CB 0.738 69.558 68.868 -0.079 0.000 0.934 98 T HN -0.116 8.376 8.240 -0.178 -0.359 0.497 99 L N 0.010 121.164 121.223 -0.116 0.000 4.496 99 L HA -0.344 nan 4.340 nan 0.000 0.419 99 L C -1.531 175.381 176.870 0.069 0.000 1.139 99 L CA -0.115 54.736 54.840 0.017 0.000 0.975 99 L CB -1.700 40.411 42.059 0.087 0.000 2.099 99 L HN 0.156 8.122 8.230 -0.228 0.128 0.818 100 D N 0.363 120.744 120.400 -0.033 0.000 2.424 100 D HA -0.063 nan 4.640 nan 0.000 0.244 100 D C -0.261 176.082 176.300 0.072 0.000 1.134 100 D CA 1.271 55.269 54.000 -0.002 0.000 0.881 100 D CB 0.680 41.453 40.800 -0.045 0.000 1.191 100 D HN -0.781 7.466 8.370 -0.108 0.058 0.445 101 N N -0.134 118.585 118.700 0.032 0.000 2.783 101 N HA -0.434 nan 4.740 nan 0.000 0.247 101 N C -1.413 174.207 175.510 0.183 0.000 1.089 101 N CA 1.059 54.088 53.050 -0.035 0.000 0.690 101 N CB -0.423 37.956 38.487 -0.181 0.000 0.991 101 N HN 0.385 8.762 8.380 -0.005 0.000 0.552 102 D N -0.518 119.988 120.400 0.177 0.000 2.508 102 D HA 0.115 nan 4.640 nan 0.000 0.224 102 D C -0.993 175.271 176.300 -0.060 0.000 1.171 102 D CA 0.578 54.621 54.000 0.073 0.000 1.006 102 D CB -0.301 40.579 40.800 0.133 0.000 1.073 102 D HN -0.215 8.231 8.370 0.126 0.000 0.513 103 I N 3.491 124.004 120.570 -0.095 0.000 2.842 103 I HA 0.285 nan 4.170 nan 0.000 0.297 103 I C -2.870 173.222 176.117 -0.042 0.000 1.380 103 I CA -0.607 60.666 61.300 -0.046 0.000 1.018 103 I CB 3.017 41.021 38.000 0.008 0.000 1.311 103 I HN -0.265 7.851 8.210 -0.118 0.023 0.439 104 M N 6.709 126.286 119.600 -0.039 0.000 2.365 104 M HA 0.441 nan 4.480 nan 0.000 0.288 104 M C -2.158 174.130 176.300 -0.021 0.000 1.152 104 M CA -0.469 54.805 55.300 -0.044 0.000 0.948 104 M CB 3.101 35.645 32.600 -0.094 0.000 1.729 104 M HN -0.009 8.262 8.290 -0.031 0.000 0.487 105 L N 4.443 125.659 121.223 -0.012 0.000 2.317 105 L HA 0.495 nan 4.340 nan 0.000 0.281 105 L C -1.850 175.014 176.870 -0.010 0.000 1.024 105 L CA -1.693 53.144 54.840 -0.006 0.000 0.810 105 L CB 2.596 44.655 42.059 -0.000 0.000 1.240 105 L HN 0.862 9.084 8.230 -0.014 0.000 0.427 106 I N 1.967 122.533 120.570 -0.006 0.000 2.436 106 I HA 0.264 nan 4.170 nan 0.000 0.289 106 I C -1.648 174.469 176.117 -0.000 0.000 1.010 106 I CA -1.229 60.068 61.300 -0.006 0.000 1.098 106 I CB 2.668 40.664 38.000 -0.007 0.000 1.266 106 I HN 0.061 8.270 8.210 -0.002 0.000 0.434 107 K N 7.718 128.118 120.400 -0.000 0.000 2.227 107 K HA 0.269 nan 4.320 nan 0.000 0.280 107 K C -1.543 175.060 176.600 0.005 0.000 1.041 107 K CA -1.350 54.939 56.287 0.003 0.000 0.905 107 K CB 1.691 34.192 32.500 0.001 0.000 1.068 107 K HN 0.822 8.958 8.250 -0.003 0.113 0.470 108 L N 6.224 127.453 121.223 0.010 0.000 2.397 108 L HA 0.068 nan 4.340 nan 0.000 0.271 108 L C 0.482 177.360 176.870 0.012 0.000 1.148 108 L CA 0.042 54.890 54.840 0.014 0.000 0.825 108 L CB 0.339 42.410 42.059 0.020 0.000 1.117 108 L HN 0.594 8.830 8.230 0.011 0.000 0.456 109 S N 2.674 118.382 115.700 0.014 0.000 2.400 109 S HA -0.222 nan 4.470 nan 0.000 0.232 109 S C 0.115 174.722 174.600 0.013 0.000 1.025 109 S CA 2.394 60.601 58.200 0.012 0.000 0.993 109 S CB 0.523 63.731 63.200 0.014 0.000 0.808 109 S HN 0.699 9.018 8.310 0.015 0.000 0.478 110 S N 1.137 116.847 115.700 0.016 0.000 2.599 110 S HA 0.438 nan 4.470 nan 0.000 0.287 110 S C -2.662 171.948 174.600 0.017 0.000 1.105 110 S CA -2.128 56.081 58.200 0.014 0.000 0.899 110 S CB 1.474 64.683 63.200 0.015 0.000 1.100 110 S HN -0.711 7.596 8.310 0.020 0.015 0.482 111 P HA -0.059 nan 4.420 nan 0.000 0.266 111 P C -1.319 175.992 177.300 0.019 0.000 1.195 111 P CA 0.012 63.121 63.100 0.015 0.000 0.768 111 P CB 0.509 32.216 31.700 0.012 0.000 0.838 112 A N 2.934 125.768 122.820 0.023 0.000 2.445 112 A HA 0.006 nan 4.320 nan 0.000 0.242 112 A C -0.109 177.488 177.584 0.021 0.000 1.075 112 A CA 0.089 52.142 52.037 0.027 0.000 0.777 112 A CB 0.832 19.852 19.000 0.034 0.000 1.013 112 A HN 0.065 8.229 8.150 0.024 0.000 0.493 113 T N 4.608 119.173 114.554 0.019 0.000 2.743 113 T HA 0.002 nan 4.350 nan 0.000 0.293 113 T C -1.111 173.599 174.700 0.017 0.000 0.945 113 T CA 0.407 62.515 62.100 0.014 0.000 1.030 113 T CB 0.249 69.122 68.868 0.008 0.000 0.912 113 T HN -0.060 8.500 8.240 0.021 -0.308 0.483 114 L N 7.328 128.560 121.223 0.015 0.000 2.312 114 L HA 0.347 nan 4.340 nan 0.000 0.281 114 L C -0.799 176.079 176.870 0.013 0.000 1.070 114 L CA -0.140 54.710 54.840 0.016 0.000 0.805 114 L CB 0.939 43.007 42.059 0.015 0.000 1.174 114 L HN 0.304 8.542 8.230 0.013 0.000 0.434 115 N N 4.071 122.779 118.700 0.014 0.000 3.496 115 N HA 0.126 nan 4.740 nan 0.000 0.331 115 N C 0.251 175.768 175.510 0.012 0.000 1.532 115 N CA -0.310 52.747 53.050 0.011 0.000 0.863 115 N CB 0.454 38.947 38.487 0.009 0.000 1.927 115 N HN 0.403 8.794 8.380 0.017 0.000 0.529 116 S N -1.253 114.452 115.700 0.009 0.000 2.370 116 S HA -0.246 nan 4.470 nan 0.000 0.226 116 S C 0.952 175.561 174.600 0.014 0.000 1.033 116 S CA 3.107 61.312 58.200 0.008 0.000 1.011 116 S CB -0.192 63.011 63.200 0.004 0.000 0.852 116 S HN 0.237 8.551 8.310 0.007 0.000 0.457 117 R N -0.796 119.716 120.500 0.020 0.000 2.275 117 R HA 0.068 nan 4.340 nan 0.000 0.199 117 R C -1.223 175.105 176.300 0.046 0.000 0.989 117 R CA -0.040 56.080 56.100 0.033 0.000 1.016 117 R CB 0.815 31.138 30.300 0.038 0.000 0.918 117 R HN -0.485 7.982 8.270 0.018 -0.186 0.473 118 V N -0.623 119.314 119.914 0.038 0.000 2.711 118 V HA 0.156 nan 4.120 nan 0.000 0.304 118 V C -2.201 173.913 176.094 0.032 0.000 1.097 118 V CA -0.384 61.942 62.300 0.044 0.000 0.906 118 V CB 3.117 34.968 31.823 0.045 0.000 1.015 118 V HN -0.698 7.407 8.190 0.028 0.102 0.427 119 A N 4.383 127.223 122.820 0.033 0.000 2.604 119 A HA 0.409 nan 4.320 nan 0.000 0.295 119 A C -1.358 176.241 177.584 0.025 0.000 1.067 119 A CA 0.079 52.131 52.037 0.025 0.000 0.683 119 A CB 1.781 20.793 19.000 0.020 0.000 1.281 119 A HN -0.213 7.961 8.150 0.040 0.000 0.407 120 T N -0.858 113.708 114.554 0.020 0.000 2.816 120 T HA 0.162 nan 4.350 nan 0.000 0.282 120 T C -0.230 174.480 174.700 0.016 0.000 0.993 120 T CA -0.692 61.420 62.100 0.019 0.000 0.994 120 T CB 1.096 69.974 68.868 0.016 0.000 1.025 120 T HN -0.260 7.990 8.240 0.017 0.000 0.529 121 V N 0.658 120.581 119.914 0.015 0.000 2.604 121 V HA 0.342 nan 4.120 nan 0.000 0.305 121 V C -0.551 175.549 176.094 0.009 0.000 1.043 121 V CA -0.558 61.748 62.300 0.011 0.000 0.888 121 V CB 2.827 34.656 31.823 0.010 0.000 0.995 121 V HN 0.031 8.231 8.190 0.016 0.000 0.429 122 S N 5.440 121.144 115.700 0.007 0.000 2.560 122 S HA 0.024 nan 4.470 nan 0.000 0.284 122 S C -0.625 173.979 174.600 0.007 0.000 1.327 122 S CA 0.281 58.485 58.200 0.007 0.000 1.055 122 S CB 0.445 63.648 63.200 0.006 0.000 0.868 122 S HN 0.154 8.468 8.310 0.006 0.000 0.506 123 L N 4.560 125.788 121.223 0.008 0.000 2.452 123 L HA 0.186 nan 4.340 nan 0.000 0.267 123 L C -1.313 175.561 176.870 0.007 0.000 1.188 123 L CA -1.735 53.110 54.840 0.008 0.000 0.821 123 L CB -0.248 41.817 42.059 0.010 0.000 1.102 123 L HN 0.151 8.386 8.230 0.009 0.000 0.470 124 P HA 0.080 nan 4.420 nan 0.000 0.271 124 P C -1.498 175.806 177.300 0.006 0.000 1.216 124 P CA -0.403 62.700 63.100 0.005 0.000 0.771 124 P CB 0.550 32.252 31.700 0.004 0.000 0.864 128 C N 0.829 120.130 119.300 0.002 0.000 2.649 128 C HA 0.090 nan 4.460 nan 0.000 0.377 128 C C 0.316 175.307 174.990 0.000 0.000 1.321 128 C CA -0.869 58.150 59.018 0.001 0.000 2.368 128 C CB -0.001 27.739 27.740 0.001 0.000 2.597 128 C HN -0.116 8.115 8.230 0.003 0.000 0.678 129 A N 0.762 123.582 122.820 -0.000 0.000 2.306 129 A HA 0.297 nan 4.320 nan 0.000 0.314 129 A C -0.765 176.818 177.584 -0.001 0.000 1.164 129 A CA -0.365 51.671 52.037 -0.001 0.000 0.822 129 A CB 0.838 19.837 19.000 -0.002 0.000 1.130 129 A HN 0.142 8.291 8.150 -0.001 0.000 0.496 133 G N 0.984 109.782 108.800 -0.003 0.000 2.213 133 G HA2 -0.279 nan 3.960 nan 0.000 0.236 133 G HA3 -0.279 nan 3.960 nan 0.000 0.236 133 G C -0.180 174.718 174.900 -0.004 0.000 0.991 133 G CA -0.194 44.904 45.100 -0.003 0.000 0.629 133 G HN 0.268 8.556 8.290 -0.003 0.000 0.517 134 T N 2.549 117.101 114.554 -0.004 0.000 2.908 134 T HA -0.201 nan 4.350 nan 0.000 0.301 134 T C 0.024 174.720 174.700 -0.005 0.000 1.019 134 T CA 1.822 63.919 62.100 -0.004 0.000 1.152 134 T CB 0.174 69.040 68.868 -0.004 0.000 0.966 134 T HN -0.426 7.738 8.240 -0.003 0.075 0.540 135 E N 3.740 123.937 120.200 -0.006 0.000 2.331 135 E HA 0.137 nan 4.350 nan 0.000 0.272 135 E C -0.748 175.847 176.600 -0.009 0.000 1.036 135 E CA -0.051 56.344 56.400 -0.008 0.000 0.864 135 E CB 1.001 30.696 29.700 -0.008 0.000 1.035 135 E HN 0.271 8.628 8.360 -0.006 0.000 0.408 136 C N 2.853 122.147 119.300 -0.011 0.000 3.154 136 C HA 0.409 nan 4.460 nan 0.000 0.312 136 C C -0.887 174.093 174.990 -0.016 0.000 1.349 136 C CA -0.855 58.156 59.018 -0.012 0.000 1.518 136 C CB 1.378 29.111 27.740 -0.011 0.000 1.934 136 C HN 0.444 8.667 8.230 -0.011 0.000 0.462 137 L N 2.533 123.745 121.223 -0.019 0.000 2.376 137 L HA 0.436 nan 4.340 nan 0.000 0.275 137 L C -1.141 175.709 176.870 -0.033 0.000 0.987 137 L CA 0.203 55.027 54.840 -0.026 0.000 0.828 137 L CB 1.640 43.683 42.059 -0.027 0.000 1.249 137 L HN 0.098 8.317 8.230 -0.017 0.000 0.409 138 I N 5.379 125.925 120.570 -0.041 0.000 2.433 138 I HA 0.318 nan 4.170 nan 0.000 0.292 138 I C -1.103 174.969 176.117 -0.074 0.000 1.001 138 I CA -0.648 60.624 61.300 -0.047 0.000 1.119 138 I CB 2.035 40.013 38.000 -0.037 0.000 1.289 138 I HN -0.090 8.095 8.210 -0.041 0.000 0.438 139 S N 5.550 121.191 115.700 -0.097 0.000 2.569 139 S HA 0.447 nan 4.470 nan 0.000 0.280 139 S C -1.320 173.155 174.600 -0.209 0.000 1.111 139 S CA -0.861 57.237 58.200 -0.169 0.000 0.887 139 S CB 1.600 64.688 63.200 -0.187 0.000 1.095 139 S HN 0.145 8.407 8.310 -0.079 0.000 0.476 140 G N 0.550 109.147 108.800 -0.337 0.000 2.322 140 G HA2 -0.055 nan 3.960 nan 0.000 0.295 140 G HA3 -0.055 nan 3.960 nan 0.000 0.295 140 G C -1.799 172.852 174.900 -0.416 0.000 1.369 140 G CA 0.037 44.944 45.100 -0.323 0.000 0.821 140 G HN -0.153 7.912 8.290 -0.376 0.000 0.536 141 W N 0.983 122.267 121.300 -0.027 0.000 3.015 141 W HA 0.238 nan 4.660 nan 0.000 0.429 141 W C 0.219 176.720 176.519 -0.029 0.000 0.976 141 W CA -0.487 56.836 57.345 -0.036 0.000 2.086 141 W CB 0.674 30.107 29.460 -0.045 0.000 1.125 141 W HN 0.193 8.542 8.180 0.281 0.000 0.721 142 G N 0.138 109.011 108.800 0.122 0.000 2.684 142 G HA2 -0.096 nan 3.960 nan 0.000 0.255 142 G HA3 -0.096 nan 3.960 nan 0.000 0.255 142 G C -0.207 174.724 174.900 0.052 0.000 1.219 142 G CA -0.638 44.508 45.100 0.077 0.000 0.901 142 G HN -0.489 7.760 8.290 0.064 0.079 0.548 143 N N -0.665 118.057 118.700 0.037 0.000 2.356 143 N HA -0.109 nan 4.740 nan 0.000 0.252 143 N C 0.369 175.888 175.510 0.015 0.000 1.241 143 N CA 0.613 53.679 53.050 0.026 0.000 0.861 143 N CB 0.406 38.904 38.487 0.019 0.000 1.075 143 N HN 0.033 8.436 8.380 0.037 0.000 0.461 144 T N -3.003 111.559 114.554 0.013 0.000 3.054 144 T HA 0.152 nan 4.350 nan 0.000 0.255 144 T C 0.164 174.866 174.700 0.003 0.000 1.035 144 T CA 0.083 62.185 62.100 0.004 0.000 0.941 144 T CB -0.133 68.737 68.868 0.003 0.000 1.026 144 T HN 0.111 8.361 8.240 0.017 0.000 0.533 145 K N 0.000 120.404 120.400 0.006 0.000 2.780 145 K HA 0.000 nan 4.320 nan 0.000 0.191 145 K CA 0.000 56.290 56.287 0.005 0.000 0.838 145 K CB 0.000 32.503 32.500 0.006 0.000 1.064 145 K HN 0.000 8.428 8.250 0.008 -0.173 0.543