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 3fmy_1_A DATA FIRST_RESID 66 DATA SEQUENCE AETVAPEFIV KVRKKLSLTQ KEASEIFGGG VNAFSRYEKG NAXPHPSTIK DATA SEQUENCE LLRVLDKHPE LLNEIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 66 A C 0.000 177.542 177.584 -0.070 0.000 1.274 66 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 66 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 67 E N 1.596 121.752 120.200 -0.074 0.000 2.452 67 E HA 0.348 4.743 4.350 0.073 0.000 0.261 67 E C 0.548 177.092 176.600 -0.093 0.000 0.987 67 E CA 0.836 57.188 56.400 -0.080 0.000 0.926 67 E CB 0.505 30.157 29.700 -0.080 0.000 0.934 67 E HN 0.811 nan 8.360 nan 0.000 0.452 68 T N 0.478 114.975 114.554 -0.095 0.000 2.948 68 T HA 0.603 4.997 4.350 0.073 0.000 0.285 68 T C -0.477 174.150 174.700 -0.121 0.000 1.019 68 T CA -0.920 61.120 62.100 -0.099 0.000 1.013 68 T CB 1.811 70.632 68.868 -0.079 0.000 1.117 68 T HN 0.294 nan 8.240 nan 0.000 0.533 69 V N 0.185 120.032 119.914 -0.112 0.000 2.851 69 V HA 0.723 4.887 4.120 0.073 0.000 0.307 69 V C -0.383 175.678 176.094 -0.055 0.000 1.129 69 V CA -0.772 61.459 62.300 -0.115 0.000 0.932 69 V CB 1.489 33.254 31.823 -0.097 0.000 1.024 69 V HN 1.477 nan 8.190 nan 0.000 0.426 70 A N 7.158 129.962 122.820 -0.026 0.000 2.450 70 A HA 0.605 4.969 4.320 0.073 0.000 0.255 70 A C -1.727 175.904 177.584 0.079 0.000 1.096 70 A CA -0.948 51.106 52.037 0.028 0.000 0.778 70 A CB 0.355 19.381 19.000 0.044 0.000 1.031 70 A HN 0.776 nan 8.150 nan 0.000 0.494 71 P HA -0.239 nan 4.420 nan 0.000 0.217 71 P C 1.259 178.607 177.300 0.080 0.000 1.148 71 P CA 1.854 64.990 63.100 0.059 0.000 0.828 71 P CB 0.120 31.847 31.700 0.045 0.000 0.783 72 E N -1.329 118.921 120.200 0.083 0.000 2.150 72 E HA -0.215 4.179 4.350 0.073 0.000 0.193 72 E C 1.856 178.515 176.600 0.099 0.000 0.985 72 E CA 0.757 57.204 56.400 0.077 0.000 0.814 72 E CB -1.266 28.475 29.700 0.068 0.000 0.752 72 E HN 0.199 nan 8.360 nan 0.000 0.466 73 F N 1.930 121.877 119.950 -0.004 0.000 2.146 73 F HA -0.026 4.543 4.527 0.070 0.000 0.298 73 F C 2.018 177.820 175.800 0.002 0.000 1.096 73 F CA 1.231 59.227 58.000 -0.008 0.000 1.275 73 F CB -0.012 38.973 39.000 -0.024 0.000 1.008 73 F HN -0.086 nan 8.300 nan 0.000 0.480 74 I N -0.670 119.943 120.570 0.070 0.000 2.179 74 I HA -0.307 3.907 4.170 0.073 0.000 0.242 74 I C 2.268 178.390 176.117 0.008 0.000 1.088 74 I CA 1.259 62.569 61.300 0.016 0.000 1.357 74 I CB -0.739 37.290 38.000 0.049 0.000 1.051 74 I HN -0.032 nan 8.210 nan 0.000 0.409 75 V N 1.058 120.990 119.914 0.029 0.000 2.287 75 V HA -0.333 3.831 4.120 0.073 0.000 0.248 75 V C 2.553 178.622 176.094 -0.041 0.000 1.053 75 V CA 2.063 64.381 62.300 0.029 0.000 1.027 75 V CB -0.778 31.065 31.823 0.034 0.000 0.646 75 V HN 0.432 nan 8.190 nan 0.000 0.447 76 K N 0.007 120.343 120.400 -0.106 0.000 2.009 76 K HA -0.191 4.173 4.320 0.073 0.000 0.210 76 K C 2.051 178.534 176.600 -0.195 0.000 1.049 76 K CA 2.071 58.269 56.287 -0.149 0.000 0.929 76 K CB -0.231 32.154 32.500 -0.192 0.000 0.714 76 K HN 0.349 nan 8.250 nan 0.000 0.440 77 V N 1.216 120.934 119.914 -0.327 0.000 2.379 77 V HA -0.186 3.978 4.120 0.073 0.000 0.245 77 V C 2.569 178.597 176.094 -0.110 0.000 1.044 77 V CA 1.933 64.068 62.300 -0.275 0.000 1.036 77 V CB -0.629 30.950 31.823 -0.408 0.000 0.664 77 V HN 0.408 nan 8.190 nan 0.000 0.453 78 R N 0.507 120.971 120.500 -0.059 0.000 2.083 78 R HA -0.207 4.177 4.340 0.073 0.000 0.237 78 R C 2.369 178.657 176.300 -0.020 0.000 1.137 78 R CA 1.869 57.962 56.100 -0.011 0.000 0.951 78 R CB -0.174 30.145 30.300 0.032 0.000 0.851 78 R HN 0.465 nan 8.270 nan 0.000 0.434 79 K N 0.324 120.709 120.400 -0.026 0.000 2.097 79 K HA -0.153 4.211 4.320 0.073 0.000 0.205 79 K C 2.138 178.723 176.600 -0.026 0.000 1.050 79 K CA 1.294 57.569 56.287 -0.022 0.000 0.938 79 K CB -0.121 32.368 32.500 -0.018 0.000 0.718 79 K HN 0.157 nan 8.250 nan 0.000 0.442 80 K N 1.475 121.851 120.400 -0.040 0.000 2.152 80 K HA -0.126 4.238 4.320 0.073 0.000 0.206 80 K C 1.629 178.220 176.600 -0.016 0.000 1.048 80 K CA 1.115 57.382 56.287 -0.034 0.000 0.933 80 K CB 0.008 32.476 32.500 -0.053 0.000 0.721 80 K HN 0.102 nan 8.250 nan 0.000 0.447 81 L N 0.544 121.762 121.223 -0.008 0.000 2.591 81 L HA 0.043 4.427 4.340 0.073 0.000 0.228 81 L C 0.876 177.745 176.870 -0.002 0.000 1.133 81 L CA 0.050 54.895 54.840 0.009 0.000 0.880 81 L CB 0.091 42.175 42.059 0.041 0.000 1.033 81 L HN 0.193 nan 8.230 nan 0.000 0.450 82 S N 0.693 116.387 115.700 -0.009 0.000 3.682 82 S HA -0.167 4.347 4.470 0.073 0.000 0.354 82 S C 0.086 174.674 174.600 -0.020 0.000 1.034 82 S CA 0.276 58.468 58.200 -0.013 0.000 1.084 82 S CB -1.325 61.868 63.200 -0.012 0.000 0.903 82 S HN 0.322 nan 8.310 nan 0.000 0.470 83 L N 1.955 123.164 121.223 -0.024 0.000 2.334 83 L HA 0.560 4.944 4.340 0.073 0.000 0.275 83 L C 1.142 177.983 176.870 -0.047 0.000 1.036 83 L CA -0.422 54.392 54.840 -0.042 0.000 0.807 83 L CB 1.715 43.742 42.059 -0.053 0.000 1.231 83 L HN 0.459 nan 8.230 nan 0.000 0.438 84 T N -1.772 112.751 114.554 -0.051 0.000 2.816 84 T HA 0.140 4.534 4.350 0.073 0.000 0.282 84 T C 0.785 175.445 174.700 -0.068 0.000 0.993 84 T CA -0.490 61.585 62.100 -0.042 0.000 0.994 84 T CB 1.054 69.903 68.868 -0.031 0.000 1.025 84 T HN 0.637 nan 8.240 nan 0.000 0.529 85 Q N 0.058 119.841 119.800 -0.028 0.000 2.096 85 Q HA -0.158 4.226 4.340 0.073 0.000 0.204 85 Q C 2.353 178.332 176.000 -0.036 0.000 0.982 85 Q CA 1.644 57.443 55.803 -0.006 0.000 0.850 85 Q CB -0.203 28.578 28.738 0.072 0.000 0.901 85 Q HN 0.778 nan 8.270 nan 0.000 0.422 86 K N 1.134 121.520 120.400 -0.025 0.000 2.026 86 K HA -0.208 4.156 4.320 0.073 0.000 0.208 86 K C 1.738 178.307 176.600 -0.050 0.000 1.048 86 K CA 1.519 57.793 56.287 -0.022 0.000 0.929 86 K CB 0.100 32.591 32.500 -0.016 0.000 0.713 86 K HN 0.181 nan 8.250 nan 0.000 0.439 87 E N -0.002 120.154 120.200 -0.074 0.000 2.077 87 E HA -0.192 4.202 4.350 0.073 0.000 0.193 87 E C 1.981 178.494 176.600 -0.145 0.000 0.989 87 E CA 1.147 57.490 56.400 -0.095 0.000 0.800 87 E CB -0.142 29.506 29.700 -0.086 0.000 0.746 87 E HN 0.438 nan 8.360 nan 0.000 0.452 88 A N 0.920 123.598 122.820 -0.237 0.000 1.902 88 A HA -0.197 4.167 4.320 0.073 0.000 0.217 88 A C 2.337 179.776 177.584 -0.242 0.000 1.181 88 A CA 1.756 53.548 52.037 -0.407 0.000 0.623 88 A CB -0.492 17.807 19.000 -1.168 0.000 0.818 88 A HN 0.134 nan 8.150 nan 0.000 0.443 89 S N -0.245 115.390 115.700 -0.109 0.000 2.382 89 S HA -0.165 4.349 4.470 0.073 0.000 0.228 89 S C 1.818 176.491 174.600 0.120 0.000 1.027 89 S CA 1.546 59.868 58.200 0.203 0.000 0.991 89 S CB -0.292 63.013 63.200 0.174 0.000 0.823 89 S HN 0.718 nan 8.310 nan 0.000 0.469 90 E N 0.771 120.979 120.200 0.014 0.000 2.047 90 E HA -0.076 4.319 4.350 0.073 0.000 0.191 90 E C 1.982 178.548 176.600 -0.057 0.000 0.987 90 E CA 1.073 57.464 56.400 -0.016 0.000 0.799 90 E CB -0.241 29.433 29.700 -0.042 0.000 0.752 90 E HN 0.462 nan 8.360 nan 0.000 0.449 91 I N -0.062 120.417 120.570 -0.152 0.000 2.202 91 I HA -0.225 3.989 4.170 0.073 0.000 0.242 91 I C 1.744 177.657 176.117 -0.340 0.000 1.091 91 I CA 1.140 62.236 61.300 -0.339 0.000 1.368 91 I CB -0.076 37.557 38.000 -0.612 0.000 1.058 91 I HN 0.040 nan 8.210 nan 0.000 0.410 92 F N 0.649 120.639 119.950 0.067 0.000 2.569 92 F HA 0.315 4.882 4.527 0.066 0.000 0.295 92 F C 1.447 177.344 175.800 0.162 0.000 1.115 92 F CA 0.581 58.676 58.000 0.158 0.000 1.450 92 F CB -0.589 38.614 39.000 0.337 0.000 1.107 92 F HN 0.145 nan 8.300 nan 0.000 0.563 93 G N -0.567 108.407 108.800 0.289 0.000 2.710 93 G HA2 0.309 4.313 3.960 0.073 0.000 0.668 93 G HA3 0.309 4.313 3.960 0.073 0.000 0.668 93 G C 0.586 175.655 174.900 0.282 0.000 1.320 93 G CA -0.456 44.769 45.100 0.208 0.000 0.860 93 G HN 1.062 nan 8.290 nan 0.000 0.538 94 G N -1.774 107.141 108.800 0.191 0.000 2.211 94 G HA2 0.551 4.555 3.960 0.073 0.000 0.201 94 G HA3 0.551 4.555 3.960 0.073 0.000 0.201 94 G C 1.516 176.475 174.900 0.099 0.000 0.997 94 G CA 0.866 46.080 45.100 0.190 0.000 0.652 94 G HN 3.294 nan 8.290 nan 0.000 0.500 95 G N -1.997 106.854 108.800 0.084 0.000 2.612 95 G HA2 0.225 4.229 3.960 0.073 0.000 0.686 95 G HA3 0.225 4.229 3.960 0.073 0.000 0.686 95 G C 1.113 176.034 174.900 0.036 0.000 1.274 95 G CA 0.982 46.109 45.100 0.045 0.000 0.849 95 G HN 1.772 nan 8.290 nan 0.000 0.595 96 V N -2.309 117.618 119.914 0.020 0.000 2.332 96 V HA -0.104 4.060 4.120 0.073 0.000 0.248 96 V C 1.806 177.907 176.094 0.011 0.000 1.055 96 V CA 2.395 64.705 62.300 0.017 0.000 1.038 96 V CB -0.400 31.428 31.823 0.008 0.000 0.651 96 V HN 0.672 nan 8.190 nan 0.000 0.450 97 N N 0.627 119.319 118.700 -0.014 0.000 2.276 97 N HA 0.397 5.181 4.740 0.073 0.000 0.212 97 N C 1.604 177.040 175.510 -0.122 0.000 1.127 97 N CA 0.805 53.831 53.050 -0.040 0.000 0.834 97 N CB 0.737 39.201 38.487 -0.038 0.000 1.014 97 N HN 0.626 nan 8.380 nan 0.000 0.491 98 A N 0.735 123.464 122.820 -0.152 0.000 1.859 98 A HA -0.149 4.215 4.320 0.073 0.000 0.217 98 A C 1.722 178.782 177.584 -0.874 0.000 1.198 98 A CA 1.242 52.973 52.037 -0.509 0.000 0.629 98 A CB -0.814 18.039 19.000 -0.245 0.000 0.830 98 A HN 0.174 nan 8.150 nan 0.000 0.446 99 F N 0.951 120.641 119.950 -0.434 0.000 2.234 99 F HA -0.098 4.473 4.527 0.074 0.000 0.299 99 F C 2.798 178.516 175.800 -0.135 0.000 1.087 99 F CA 1.338 59.212 58.000 -0.210 0.000 1.340 99 F CB -0.424 38.584 39.000 0.015 0.000 1.031 99 F HN 0.153 nan 8.300 nan 0.000 0.500 100 S N 0.002 115.708 115.700 0.010 0.000 2.370 100 S HA -0.200 4.314 4.470 0.073 0.000 0.226 100 S C 2.090 176.662 174.600 -0.046 0.000 1.033 100 S CA 1.241 59.441 58.200 -0.001 0.000 1.011 100 S CB -0.321 62.874 63.200 -0.007 0.000 0.852 100 S HN 0.365 nan 8.310 nan 0.000 0.457 101 R N -0.156 120.259 120.500 -0.140 0.000 2.073 101 R HA -0.029 4.355 4.340 0.073 0.000 0.229 101 R C 2.144 178.431 176.300 -0.021 0.000 1.120 101 R CA 1.244 57.282 56.100 -0.103 0.000 0.967 101 R CB -0.504 29.711 30.300 -0.142 0.000 0.862 101 R HN 0.420 nan 8.270 nan 0.000 0.436 102 Y N 1.492 121.731 120.300 -0.102 0.000 2.165 102 Y HA -0.153 4.429 4.550 0.053 0.000 0.286 102 Y C 1.986 177.830 175.900 -0.092 0.000 1.155 102 Y CA 0.838 58.843 58.100 -0.158 0.000 1.164 102 Y CB -0.616 37.620 38.460 -0.372 0.000 0.978 102 Y HN 0.153 nan 8.280 nan 0.000 0.513 103 E N -0.129 120.131 120.200 0.100 0.000 2.358 103 E HA -0.094 4.301 4.350 0.073 0.000 0.195 103 E C 1.506 178.140 176.600 0.057 0.000 1.010 103 E CA 0.470 56.920 56.400 0.083 0.000 0.856 103 E CB -0.077 29.685 29.700 0.103 0.000 0.795 103 E HN 0.453 nan 8.360 nan 0.000 0.504 104 K N -0.381 120.046 120.400 0.045 0.000 2.404 104 K HA 0.087 4.451 4.320 0.073 0.000 0.194 104 K C 0.915 177.534 176.600 0.032 0.000 1.023 104 K CA 0.440 56.746 56.287 0.032 0.000 1.094 104 K CB 0.787 33.300 32.500 0.021 0.000 0.841 104 K HN 0.181 nan 8.250 nan 0.000 0.523 105 G N 2.044 110.870 108.800 0.043 0.000 2.153 105 G HA2 -0.243 3.761 3.960 0.073 0.000 0.252 105 G HA3 -0.243 3.761 3.960 0.073 0.000 0.252 105 G C 0.370 175.291 174.900 0.034 0.000 0.994 105 G CA 0.318 45.439 45.100 0.035 0.000 0.698 105 G HN 0.291 nan 8.290 nan 0.000 0.521 106 N N 0.301 119.027 118.700 0.043 0.000 2.280 106 N HA 0.513 5.297 4.740 0.073 0.000 0.192 106 N C 0.869 176.410 175.510 0.051 0.000 1.109 106 N CA 1.066 54.137 53.050 0.034 0.000 0.855 106 N CB 0.675 39.174 38.487 0.020 0.000 0.974 106 N HN 1.085 nan 8.380 nan 0.000 0.482 110 H N 1.613 120.573 119.070 -0.184 0.000 2.972 110 H HA -0.000 4.574 4.556 0.031 0.000 0.343 110 H C -1.456 173.824 175.328 -0.080 0.000 1.054 110 H CA -0.119 55.887 56.048 -0.070 0.000 1.412 110 H CB 0.805 30.572 29.762 0.008 0.000 1.385 110 H HN 0.090 nan 8.280 nan 0.000 0.600 111 P HA -0.144 nan 4.420 nan 0.000 0.216 111 P C 1.501 178.853 177.300 0.088 0.000 1.150 111 P CA 1.585 64.629 63.100 -0.094 0.000 0.843 111 P CB 0.223 31.818 31.700 -0.176 0.000 0.787 112 S N -1.456 114.453 115.700 0.348 0.000 2.402 112 S HA -0.107 4.407 4.470 0.073 0.000 0.229 112 S C 1.857 176.564 174.600 0.180 0.000 1.021 112 S CA 1.641 59.991 58.200 0.250 0.000 0.974 112 S CB -1.203 62.142 63.200 0.242 0.000 0.800 112 S HN 0.284 nan 8.310 nan 0.000 0.484 113 T N 2.703 117.362 114.554 0.175 0.000 2.708 113 T HA 0.027 4.422 4.350 0.073 0.000 0.266 113 T C 1.730 176.418 174.700 -0.020 0.000 1.037 113 T CA 1.042 63.192 62.100 0.083 0.000 1.146 113 T CB -0.383 68.500 68.868 0.025 0.000 0.865 113 T HN 0.322 nan 8.240 nan 0.000 0.435 114 I N 0.795 121.341 120.570 -0.041 0.000 2.127 114 I HA -0.231 3.983 4.170 0.073 0.000 0.241 114 I C 2.545 178.677 176.117 0.025 0.000 1.075 114 I CA 1.534 62.811 61.300 -0.039 0.000 1.334 114 I CB -0.326 37.627 38.000 -0.078 0.000 1.040 114 I HN 0.206 nan 8.210 nan 0.000 0.405 115 K N 0.185 120.608 120.400 0.038 0.000 2.097 115 K HA -0.173 4.192 4.320 0.073 0.000 0.205 115 K C 2.044 178.703 176.600 0.098 0.000 1.050 115 K CA 1.073 57.395 56.287 0.058 0.000 0.938 115 K CB -0.219 32.312 32.500 0.053 0.000 0.718 115 K HN 0.119 nan 8.250 nan 0.000 0.442 116 L N 1.353 122.648 121.223 0.121 0.000 2.093 116 L HA -0.101 4.283 4.340 0.073 0.000 0.208 116 L C 1.774 178.740 176.870 0.160 0.000 1.085 116 L CA 1.470 56.414 54.840 0.174 0.000 0.755 116 L CB -0.299 41.922 42.059 0.269 0.000 0.904 116 L HN 0.127 nan 8.230 nan 0.000 0.435 117 L N -0.938 120.329 121.223 0.073 0.000 2.083 117 L HA -0.203 4.181 4.340 0.073 0.000 0.209 117 L C 2.756 179.742 176.870 0.193 0.000 1.083 117 L CA 1.183 56.056 54.840 0.056 0.000 0.752 117 L CB -0.507 41.555 42.059 0.004 0.000 0.899 117 L HN 0.242 nan 8.230 nan 0.000 0.433 118 R N -0.647 119.999 120.500 0.243 0.000 2.092 118 R HA -0.114 4.270 4.340 0.073 0.000 0.231 118 R C 2.241 178.652 176.300 0.185 0.000 1.119 118 R CA 1.167 57.426 56.100 0.264 0.000 0.970 118 R CB -0.479 29.893 30.300 0.119 0.000 0.864 118 R HN 0.212 nan 8.270 nan 0.000 0.440 119 V N 1.658 121.672 119.914 0.166 0.000 2.295 119 V HA -0.228 3.936 4.120 0.073 0.000 0.246 119 V C 2.315 178.528 176.094 0.197 0.000 1.049 119 V CA 1.650 64.069 62.300 0.197 0.000 1.024 119 V CB -0.374 31.557 31.823 0.180 0.000 0.648 119 V HN 0.271 nan 8.190 nan 0.000 0.447 120 L N -0.050 121.273 121.223 0.167 0.000 2.201 120 L HA -0.163 4.221 4.340 0.073 0.000 0.212 120 L C 2.311 179.224 176.870 0.071 0.000 1.105 120 L CA 1.542 56.465 54.840 0.139 0.000 0.775 120 L CB -0.593 41.561 42.059 0.159 0.000 0.913 120 L HN 0.382 nan 8.230 nan 0.000 0.440 121 D N 0.404 120.837 120.400 0.056 0.000 2.144 121 D HA -0.183 4.501 4.640 0.073 0.000 0.199 121 D C 2.123 178.406 176.300 -0.028 0.000 0.984 121 D CA 1.356 55.359 54.000 0.004 0.000 0.834 121 D CB 0.208 41.054 40.800 0.076 0.000 0.955 121 D HN 0.150 nan 8.370 nan 0.000 0.465 122 K N -1.271 119.082 120.400 -0.078 0.000 2.186 122 K HA 0.002 4.366 4.320 0.073 0.000 0.202 122 K C 0.256 176.545 176.600 -0.519 0.000 1.052 122 K CA 0.627 56.721 56.287 -0.322 0.000 0.965 122 K CB 0.276 32.514 32.500 -0.436 0.000 0.746 122 K HN 0.342 nan 8.250 nan 0.000 0.457 123 H N 0.267 119.365 119.070 0.046 0.000 2.379 123 H HA 0.153 4.753 4.556 0.073 0.000 0.229 123 H C -2.136 173.215 175.328 0.039 0.000 1.423 123 H CA -1.693 54.378 56.048 0.038 0.000 1.375 123 H CB 0.983 30.769 29.762 0.039 0.000 1.592 123 H HN 0.033 nan 8.280 nan 0.000 0.507 124 P HA -0.177 nan 4.420 nan 0.000 0.222 124 P C 1.496 178.838 177.300 0.070 0.000 1.147 124 P CA 1.013 64.155 63.100 0.071 0.000 0.790 124 P CB 0.432 32.152 31.700 0.033 0.000 0.780 125 E N 1.043 121.288 120.200 0.075 0.000 2.265 125 E HA -0.151 4.243 4.350 0.073 0.000 0.196 125 E C 1.869 178.499 176.600 0.051 0.000 0.996 125 E CA 0.791 57.223 56.400 0.055 0.000 0.832 125 E CB -1.326 28.406 29.700 0.052 0.000 0.756 125 E HN 0.318 nan 8.360 nan 0.000 0.491 126 L N 0.491 121.758 121.223 0.073 0.000 2.450 126 L HA -0.106 4.278 4.340 0.073 0.000 0.224 126 L C 2.482 179.378 176.870 0.043 0.000 1.149 126 L CA 0.156 55.030 54.840 0.056 0.000 0.816 126 L CB -0.473 41.632 42.059 0.075 0.000 0.932 126 L HN 0.128 nan 8.230 nan 0.000 0.449 127 L N 0.269 121.519 121.223 0.045 0.000 2.127 127 L HA -0.231 4.154 4.340 0.073 0.000 0.211 127 L C 2.175 179.039 176.870 -0.010 0.000 1.089 127 L CA 1.735 56.586 54.840 0.017 0.000 0.757 127 L CB -0.698 41.372 42.059 0.019 0.000 0.899 127 L HN 0.315 nan 8.230 nan 0.000 0.434 128 N N -0.398 118.301 118.700 -0.001 0.000 2.453 128 N HA -0.148 4.636 4.740 0.073 0.000 0.183 128 N C 1.425 176.927 175.510 -0.014 0.000 1.041 128 N CA 0.934 53.978 53.050 -0.010 0.000 0.900 128 N CB 0.010 38.496 38.487 -0.003 0.000 0.961 128 N HN 0.545 nan 8.380 nan 0.000 0.443 129 E N 0.532 120.727 120.200 -0.009 0.000 2.385 129 E HA 0.018 4.412 4.350 0.073 0.000 0.194 129 E C 1.852 178.438 176.600 -0.023 0.000 1.013 129 E CA 0.348 56.741 56.400 -0.012 0.000 0.866 129 E CB 0.493 30.192 29.700 -0.003 0.000 0.832 129 E HN 0.573 nan 8.360 nan 0.000 0.500 130 I N -3.013 117.534 120.570 -0.037 0.000 4.323 130 I HA 0.257 4.471 4.170 0.073 0.000 0.328 130 I C 1.351 177.408 176.117 -0.100 0.000 1.310 130 I CA -0.456 60.805 61.300 -0.064 0.000 1.186 130 I CB 0.458 38.414 38.000 -0.073 0.000 1.130 130 I HN -0.235 nan 8.210 nan 0.000 0.411 131 R N 0.000 120.444 120.500 -0.094 0.000 2.786 131 R HA 0.000 4.384 4.340 0.073 0.000 0.208 131 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 131 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535