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 2guz_1_H DATA FIRST_RESID 53 DATA SEQUENCE MTLDESCKIL NIEESKGDLN MDKINNRFNY LFEVNDKEKG GSFYLQSKVY DATA SEQUENCE RAAERLKWEL AQREK 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 53 M HA 0.000 nan 4.480 nan 0.000 0.227 53 M C 0.000 176.294 176.300 -0.010 0.000 1.140 53 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 53 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 54 T N -0.662 113.893 114.554 0.001 0.000 2.860 54 T HA 0.377 4.730 4.350 0.004 0.000 0.299 54 T C 0.965 175.677 174.700 0.019 0.000 1.045 54 T CA -0.761 61.346 62.100 0.011 0.000 1.071 54 T CB 1.009 69.885 68.868 0.013 0.000 0.985 54 T HN 0.737 nan 8.240 nan 0.000 0.537 55 L N 0.505 121.745 121.223 0.029 0.000 2.012 55 L HA -0.127 4.216 4.340 0.004 0.000 0.210 55 L C 2.677 179.562 176.870 0.026 0.000 1.073 55 L CA 2.303 57.163 54.840 0.033 0.000 0.748 55 L CB -0.616 41.465 42.059 0.037 0.000 0.891 55 L HN 0.932 nan 8.230 nan 0.000 0.431 56 D N -0.321 120.093 120.400 0.023 0.000 2.116 56 D HA -0.302 4.341 4.640 0.004 0.000 0.193 56 D C 2.089 178.402 176.300 0.021 0.000 0.998 56 D CA 1.749 55.761 54.000 0.021 0.000 0.836 56 D CB 0.051 40.862 40.800 0.018 0.000 0.951 56 D HN 0.312 nan 8.370 nan 0.000 0.449 57 E N -0.667 119.544 120.200 0.020 0.000 2.107 57 E HA -0.116 4.236 4.350 0.004 0.000 0.191 57 E C 1.957 178.570 176.600 0.023 0.000 0.982 57 E CA 0.933 57.345 56.400 0.020 0.000 0.809 57 E CB 0.047 29.756 29.700 0.016 0.000 0.756 57 E HN 0.190 nan 8.360 nan 0.000 0.459 58 S N 0.072 115.785 115.700 0.022 0.000 2.368 58 S HA -0.183 4.289 4.470 0.004 0.000 0.225 58 S C 2.112 176.732 174.600 0.034 0.000 1.030 58 S CA 1.125 59.342 58.200 0.027 0.000 0.999 58 S CB -0.385 62.830 63.200 0.025 0.000 0.844 58 S HN 0.453 nan 8.310 nan 0.000 0.459 59 C N 1.603 120.921 119.300 0.031 0.000 2.432 59 C HA -0.025 4.437 4.460 0.004 0.000 0.277 59 C C 2.659 177.669 174.990 0.033 0.000 1.249 59 C CA 0.566 59.603 59.018 0.032 0.000 1.725 59 C CB -0.959 26.797 27.740 0.027 0.000 2.028 59 C HN 0.576 nan 8.230 nan 0.000 0.477 60 K N 0.622 121.040 120.400 0.030 0.000 2.009 60 K HA -0.115 4.208 4.320 0.004 0.000 0.210 60 K C 1.752 178.373 176.600 0.034 0.000 1.049 60 K CA 1.465 57.770 56.287 0.030 0.000 0.929 60 K CB -0.314 32.202 32.500 0.026 0.000 0.714 60 K HN 0.467 nan 8.250 nan 0.000 0.440 61 I N 1.089 121.680 120.570 0.035 0.000 2.151 61 I HA -0.320 3.852 4.170 0.004 0.000 0.243 61 I C 1.953 178.100 176.117 0.050 0.000 1.080 61 I CA 1.434 62.758 61.300 0.039 0.000 1.339 61 I CB -0.173 37.850 38.000 0.038 0.000 1.039 61 I HN 0.170 nan 8.210 nan 0.000 0.409 62 L N -0.470 120.788 121.223 0.058 0.000 2.567 62 L HA 0.072 4.415 4.340 0.004 0.000 0.225 62 L C 0.694 177.604 176.870 0.066 0.000 1.119 62 L CA 0.177 55.062 54.840 0.074 0.000 0.871 62 L CB -0.411 41.699 42.059 0.086 0.000 1.036 62 L HN 0.444 nan 8.230 nan 0.000 0.459 63 N N 1.309 120.040 118.700 0.052 0.000 2.780 63 N HA -0.166 4.577 4.740 0.004 0.000 0.247 63 N C -0.555 174.979 175.510 0.040 0.000 1.076 63 N CA -0.222 52.855 53.050 0.045 0.000 0.688 63 N CB -0.265 38.252 38.487 0.051 0.000 0.957 63 N HN 0.076 nan 8.380 nan 0.000 0.551 64 I N 1.827 122.419 120.570 0.037 0.000 2.339 64 I HA 0.210 4.382 4.170 0.004 0.000 0.290 64 I C 0.385 176.517 176.117 0.024 0.000 0.994 64 I CA -0.156 61.163 61.300 0.031 0.000 1.191 64 I CB 1.465 39.485 38.000 0.033 0.000 1.343 64 I HN 0.230 nan 8.210 nan 0.000 0.458 65 E N 4.411 124.623 120.200 0.020 0.000 2.073 65 E HA 0.147 4.499 4.350 0.004 0.000 0.269 65 E C 0.898 177.505 176.600 0.013 0.000 0.917 65 E CA -0.166 56.243 56.400 0.016 0.000 0.757 65 E CB 0.965 30.674 29.700 0.014 0.000 1.111 65 E HN 0.588 nan 8.360 nan 0.000 0.410 66 E N 2.392 122.600 120.200 0.012 0.000 2.204 66 E HA -0.201 4.151 4.350 0.004 0.000 0.195 66 E C 1.276 177.880 176.600 0.006 0.000 0.990 66 E CA 1.577 57.982 56.400 0.009 0.000 0.821 66 E CB 0.211 29.917 29.700 0.009 0.000 0.750 66 E HN 0.557 nan 8.360 nan 0.000 0.477 67 S N -0.045 115.659 115.700 0.007 0.000 2.414 67 S HA -0.061 4.412 4.470 0.004 0.000 0.227 67 S C 1.842 176.445 174.600 0.004 0.000 1.022 67 S CA 0.587 58.790 58.200 0.005 0.000 0.958 67 S CB -0.046 63.158 63.200 0.006 0.000 0.797 67 S HN 0.108 nan 8.310 nan 0.000 0.493 68 K N 0.968 121.372 120.400 0.006 0.000 2.551 68 K HA 0.168 4.491 4.320 0.004 0.000 0.192 68 K C 1.082 177.684 176.600 0.004 0.000 1.027 68 K CA 0.453 56.743 56.287 0.005 0.000 1.059 68 K CB -0.642 31.862 32.500 0.006 0.000 0.831 68 K HN 0.615 nan 8.250 nan 0.000 0.508 69 G N 1.500 110.302 108.800 0.004 0.000 2.155 69 G HA2 -0.251 3.711 3.960 0.004 0.000 0.257 69 G HA3 -0.251 3.711 3.960 0.004 0.000 0.257 69 G C 0.237 175.139 174.900 0.004 0.000 0.983 69 G CA 0.590 45.691 45.100 0.002 0.000 0.676 69 G HN 0.429 nan 8.290 nan 0.000 0.528 70 D N -0.611 119.793 120.400 0.007 0.000 2.310 70 D HA 0.005 4.648 4.640 0.004 0.000 0.212 70 D C 1.631 177.938 176.300 0.011 0.000 0.965 70 D CA 0.365 54.371 54.000 0.011 0.000 0.879 70 D CB 0.022 40.831 40.800 0.016 0.000 0.921 70 D HN 0.432 nan 8.370 nan 0.000 0.510 71 L N 2.021 123.249 121.223 0.008 0.000 2.376 71 L HA 0.144 4.486 4.340 0.004 0.000 0.250 71 L C -0.374 176.496 176.870 0.000 0.000 1.335 71 L CA -0.035 54.809 54.840 0.007 0.000 1.214 71 L CB -1.201 40.861 42.059 0.006 0.000 1.395 71 L HN -0.018 nan 8.230 nan 0.000 0.424 72 N N 0.471 119.173 118.700 0.002 0.000 2.416 72 N HA 0.302 5.045 4.740 0.004 0.000 0.276 72 N C 0.467 175.977 175.510 -0.001 0.000 1.261 72 N CA -0.869 52.179 53.050 -0.004 0.000 0.790 72 N CB 0.701 39.186 38.487 -0.003 0.000 1.554 72 N HN 0.028 nan 8.380 nan 0.000 0.481 73 M N 0.502 120.097 119.600 -0.009 0.000 2.108 73 M HA -0.068 4.414 4.480 0.004 0.000 0.261 73 M C 1.124 177.425 176.300 0.003 0.000 1.066 73 M CA 1.886 57.179 55.300 -0.010 0.000 1.107 73 M CB -0.882 31.706 32.600 -0.020 0.000 1.356 73 M HN 0.885 nan 8.290 nan 0.000 0.406 74 D N -0.745 119.658 120.400 0.005 0.000 2.149 74 D HA -0.151 4.491 4.640 0.004 0.000 0.201 74 D C 2.000 178.315 176.300 0.026 0.000 0.972 74 D CA 1.236 55.245 54.000 0.014 0.000 0.835 74 D CB -0.057 40.748 40.800 0.009 0.000 0.966 74 D HN 0.438 nan 8.370 nan 0.000 0.476 75 K N -0.159 120.255 120.400 0.023 0.000 2.057 75 K HA -0.047 4.275 4.320 0.004 0.000 0.206 75 K C 2.124 178.756 176.600 0.054 0.000 1.050 75 K CA 0.907 57.214 56.287 0.033 0.000 0.935 75 K CB -0.101 32.414 32.500 0.025 0.000 0.715 75 K HN 0.166 nan 8.250 nan 0.000 0.439 76 I N 1.263 121.862 120.570 0.048 0.000 2.179 76 I HA -0.318 3.855 4.170 0.004 0.000 0.242 76 I C 1.810 177.991 176.117 0.106 0.000 1.088 76 I CA 1.585 62.924 61.300 0.066 0.000 1.357 76 I CB -0.412 37.606 38.000 0.030 0.000 1.051 76 I HN 0.311 nan 8.210 nan 0.000 0.409 77 N N 0.705 119.452 118.700 0.078 0.000 2.069 77 N HA -0.211 4.532 4.740 0.004 0.000 0.191 77 N C 1.557 177.173 175.510 0.176 0.000 1.031 77 N CA 1.700 54.816 53.050 0.111 0.000 0.852 77 N CB -0.255 38.268 38.487 0.059 0.000 1.018 77 N HN 0.404 nan 8.380 nan 0.000 0.423 78 N N 0.161 118.934 118.700 0.122 0.000 2.142 78 N HA -0.041 4.701 4.740 0.004 0.000 0.186 78 N C 1.584 177.187 175.510 0.156 0.000 1.023 78 N CA 0.456 53.577 53.050 0.117 0.000 0.852 78 N CB 0.178 38.702 38.487 0.062 0.000 0.998 78 N HN 0.140 nan 8.380 nan 0.000 0.424 79 R N 0.774 121.368 120.500 0.157 0.000 2.073 79 R HA -0.117 4.225 4.340 0.004 0.000 0.234 79 R C 1.943 178.360 176.300 0.194 0.000 1.134 79 R CA 0.931 57.139 56.100 0.180 0.000 0.952 79 R CB -1.296 29.090 30.300 0.144 0.000 0.850 79 R HN 0.299 nan 8.270 nan 0.000 0.433 80 F N 2.126 122.134 119.950 0.097 0.000 2.043 80 F HA -0.261 4.268 4.527 0.003 0.000 0.297 80 F C 1.843 177.728 175.800 0.141 0.000 1.121 80 F CA 1.904 59.963 58.000 0.098 0.000 1.199 80 F CB -0.656 38.365 39.000 0.035 0.000 0.968 80 F HN 0.078 nan 8.300 nan 0.000 0.478 81 N N -1.544 117.208 118.700 0.087 0.000 2.069 81 N HA -0.288 4.454 4.740 0.004 0.000 0.191 81 N C 1.840 177.351 175.510 0.002 0.000 1.031 81 N CA 1.451 54.501 53.050 0.000 0.000 0.852 81 N CB -0.524 38.059 38.487 0.160 0.000 1.018 81 N HN 0.387 nan 8.380 nan 0.000 0.423 82 Y N 1.853 122.128 120.300 -0.043 0.000 2.070 82 Y HA -0.126 4.426 4.550 0.003 0.000 0.279 82 Y C 1.962 177.827 175.900 -0.059 0.000 1.134 82 Y CA 1.402 59.483 58.100 -0.032 0.000 1.113 82 Y CB -0.638 37.817 38.460 -0.008 0.000 0.981 82 Y HN -0.006 nan 8.280 nan 0.000 0.487 83 L N -1.241 119.859 121.223 -0.205 0.000 2.131 83 L HA -0.209 4.133 4.340 0.004 0.000 0.210 83 L C 2.370 179.069 176.870 -0.286 0.000 1.092 83 L CA 1.415 56.066 54.840 -0.316 0.000 0.759 83 L CB -0.770 41.223 42.059 -0.110 0.000 0.903 83 L HN 0.252 nan 8.230 nan 0.000 0.435 84 F N 0.991 120.668 119.950 -0.456 0.000 2.075 84 F HA -0.255 4.274 4.527 0.003 0.000 0.297 84 F C 2.652 178.286 175.800 -0.277 0.000 1.113 84 F CA 2.022 59.766 58.000 -0.427 0.000 1.218 84 F CB -0.050 38.509 39.000 -0.735 0.000 0.984 84 F HN 0.048 nan 8.300 nan 0.000 0.472 85 E N -0.379 119.787 120.200 -0.057 0.000 2.077 85 E HA -0.179 4.173 4.350 0.004 0.000 0.193 85 E C 2.260 178.759 176.600 -0.167 0.000 0.989 85 E CA 1.279 57.650 56.400 -0.050 0.000 0.800 85 E CB -0.209 29.501 29.700 0.017 0.000 0.746 85 E HN 0.272 nan 8.360 nan 0.000 0.452 86 V N 1.377 121.130 119.914 -0.269 0.000 2.469 86 V HA -0.262 3.860 4.120 0.004 0.000 0.251 86 V C 1.174 177.127 176.094 -0.235 0.000 1.064 86 V CA 2.067 64.195 62.300 -0.287 0.000 1.066 86 V CB -0.528 30.982 31.823 -0.522 0.000 0.667 86 V HN 0.308 nan 8.190 nan 0.000 0.461 87 N N -0.497 118.031 118.700 -0.286 0.000 2.314 87 N HA 0.022 4.764 4.740 0.004 0.000 0.200 87 N C 0.404 175.754 175.510 -0.266 0.000 1.135 87 N CA -0.097 52.794 53.050 -0.265 0.000 0.835 87 N CB 0.037 38.347 38.487 -0.295 0.000 0.989 87 N HN 0.470 nan 8.380 nan 0.000 0.478 88 D N 1.548 121.807 120.400 -0.235 0.000 2.488 88 D HA -0.089 4.553 4.640 0.004 0.000 0.238 88 D C 1.011 177.260 176.300 -0.085 0.000 1.138 88 D CA 0.371 54.279 54.000 -0.153 0.000 0.873 88 D CB 0.894 41.642 40.800 -0.087 0.000 1.183 88 D HN 0.336 nan 8.370 nan 0.000 0.458 89 K N 2.557 122.935 120.400 -0.038 0.000 2.283 89 K HA -0.147 4.175 4.320 0.004 0.000 0.202 89 K C 1.051 177.642 176.600 -0.014 0.000 1.048 89 K CA 0.936 57.217 56.287 -0.011 0.000 0.948 89 K CB 0.153 32.670 32.500 0.029 0.000 0.742 89 K HN 0.211 nan 8.250 nan 0.000 0.458 90 E N 0.620 120.811 120.200 -0.015 0.000 2.435 90 E HA 0.066 4.418 4.350 0.004 0.000 0.195 90 E C 1.121 177.709 176.600 -0.019 0.000 1.029 90 E CA 0.640 57.032 56.400 -0.013 0.000 0.865 90 E CB 0.408 30.104 29.700 -0.007 0.000 0.833 90 E HN 0.322 nan 8.360 nan 0.000 0.510 91 K N -2.361 118.020 120.400 -0.031 0.000 2.506 91 K HA 0.276 4.598 4.320 0.004 0.000 0.237 91 K C 1.195 177.769 176.600 -0.043 0.000 1.276 91 K CA 0.647 56.913 56.287 -0.035 0.000 0.753 91 K CB 0.599 33.074 32.500 -0.041 0.000 1.627 91 K HN 0.009 nan 8.250 nan 0.000 0.397 92 G N -0.074 108.687 108.800 -0.065 0.000 3.695 92 G HA2 0.355 4.317 3.960 0.004 0.000 0.277 92 G HA3 0.355 4.317 3.960 0.004 0.000 0.277 92 G C 0.092 174.947 174.900 -0.074 0.000 1.001 92 G CA 0.355 45.415 45.100 -0.067 0.000 0.837 92 G HN 0.487 nan 8.290 nan 0.000 0.492 93 G N 0.124 108.878 108.800 -0.076 0.000 3.111 93 G HA2 0.657 4.620 3.960 0.004 0.000 0.158 93 G HA3 0.657 4.620 3.960 0.004 0.000 0.158 93 G C -0.715 174.157 174.900 -0.047 0.000 1.161 93 G CA 0.453 45.507 45.100 -0.077 0.000 1.025 93 G HN 1.091 nan 8.290 nan 0.000 0.619 94 S N -1.888 113.784 115.700 -0.047 0.000 2.587 94 S HA 0.451 4.923 4.470 0.004 0.000 0.269 94 S C 0.145 174.758 174.600 0.022 0.000 1.154 94 S CA -0.192 58.019 58.200 0.019 0.000 0.824 94 S CB 1.262 64.493 63.200 0.051 0.000 1.118 94 S HN 1.028 nan 8.310 nan 0.000 0.462 95 F N 0.901 120.838 119.950 -0.021 0.000 2.293 95 F HA 0.068 4.597 4.527 0.003 0.000 0.300 95 F C 1.839 177.652 175.800 0.021 0.000 1.086 95 F CA 1.317 59.298 58.000 -0.032 0.000 1.375 95 F CB -0.357 38.636 39.000 -0.010 0.000 1.045 95 F HN 0.816 nan 8.300 nan 0.000 0.516 96 Y N 0.476 120.730 120.300 -0.076 0.000 2.145 96 Y HA -0.218 4.335 4.550 0.004 0.000 0.286 96 Y C 2.067 177.869 175.900 -0.163 0.000 1.145 96 Y CA 2.040 60.075 58.100 -0.109 0.000 1.148 96 Y CB -0.388 38.061 38.460 -0.018 0.000 0.981 96 Y HN 0.045 nan 8.280 nan 0.000 0.507 97 L N -0.097 121.155 121.223 0.047 0.000 2.083 97 L HA -0.269 4.073 4.340 0.004 0.000 0.209 97 L C 2.489 179.242 176.870 -0.195 0.000 1.083 97 L CA 1.473 56.282 54.840 -0.052 0.000 0.752 97 L CB -0.619 41.415 42.059 -0.041 0.000 0.899 97 L HN 0.329 nan 8.230 nan 0.000 0.433 98 Q N -0.662 118.935 119.800 -0.338 0.000 2.124 98 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 98 Q C 2.456 178.329 176.000 -0.211 0.000 0.977 98 Q CA 1.707 57.215 55.803 -0.493 0.000 0.850 98 Q CB -0.060 28.150 28.738 -0.880 0.000 0.901 98 Q HN 0.444 nan 8.270 nan 0.000 0.429 99 S N 0.757 116.222 115.700 -0.393 0.000 2.368 99 S HA -0.130 4.342 4.470 0.004 0.000 0.225 99 S C 1.781 176.331 174.600 -0.083 0.000 1.030 99 S CA 1.166 59.194 58.200 -0.287 0.000 0.999 99 S CB -0.054 62.836 63.200 -0.517 0.000 0.844 99 S HN 0.162 nan 8.310 nan 0.000 0.459 100 K N 1.127 121.422 120.400 -0.175 0.000 2.063 100 K HA -0.007 4.316 4.320 0.004 0.000 0.208 100 K C 1.934 178.555 176.600 0.036 0.000 1.048 100 K CA 0.881 57.111 56.287 -0.094 0.000 0.928 100 K CB -0.801 31.623 32.500 -0.127 0.000 0.713 100 K HN 0.144 nan 8.250 nan 0.000 0.442 101 V N -0.028 119.933 119.914 0.079 0.000 2.295 101 V HA -0.263 3.860 4.120 0.004 0.000 0.246 101 V C 1.940 178.261 176.094 0.378 0.000 1.049 101 V CA 1.861 64.272 62.300 0.186 0.000 1.024 101 V CB -0.540 31.365 31.823 0.137 0.000 0.648 101 V HN 0.297 nan 8.190 nan 0.000 0.447 102 Y N 1.202 121.718 120.300 0.360 0.000 2.128 102 Y HA -0.241 4.311 4.550 0.004 0.000 0.284 102 Y C 2.742 178.707 175.900 0.109 0.000 1.154 102 Y CA 1.767 60.079 58.100 0.353 0.000 1.149 102 Y CB -0.113 38.519 38.460 0.287 0.000 0.976 102 Y HN 0.060 nan 8.280 nan 0.000 0.505 103 R N 0.373 120.987 120.500 0.189 0.000 2.075 103 R HA -0.098 4.244 4.340 0.004 0.000 0.232 103 R C 2.501 178.787 176.300 -0.023 0.000 1.126 103 R CA 1.144 57.269 56.100 0.042 0.000 0.963 103 R CB -1.500 28.832 30.300 0.054 0.000 0.858 103 R HN 0.498 nan 8.270 nan 0.000 0.435 104 A N 1.461 124.295 122.820 0.023 0.000 1.865 104 A HA -0.112 4.211 4.320 0.004 0.000 0.217 104 A C 2.433 180.016 177.584 -0.003 0.000 1.191 104 A CA 2.107 54.157 52.037 0.021 0.000 0.623 104 A CB -0.750 18.281 19.000 0.052 0.000 0.826 104 A HN 0.347 nan 8.150 nan 0.000 0.444 105 A N -0.559 122.259 122.820 -0.003 0.000 1.902 105 A HA -0.205 4.117 4.320 0.004 0.000 0.217 105 A C 2.032 179.503 177.584 -0.188 0.000 1.181 105 A CA 1.888 53.876 52.037 -0.080 0.000 0.623 105 A CB -0.611 18.304 19.000 -0.142 0.000 0.818 105 A HN 0.697 nan 8.150 nan 0.000 0.443 106 E N -0.489 119.535 120.200 -0.293 0.000 2.049 106 E HA -0.312 4.041 4.350 0.004 0.000 0.198 106 E C 2.260 178.813 176.600 -0.078 0.000 1.007 106 E CA 1.698 57.936 56.400 -0.269 0.000 0.809 106 E CB -0.116 29.373 29.700 -0.351 0.000 0.749 106 E HN 0.449 nan 8.360 nan 0.000 0.450 107 R N 0.615 121.085 120.500 -0.050 0.000 2.091 107 R HA -0.100 4.242 4.340 0.004 0.000 0.238 107 R C 2.335 178.691 176.300 0.093 0.000 1.136 107 R CA 1.489 57.604 56.100 0.026 0.000 0.959 107 R CB -0.599 29.704 30.300 0.005 0.000 0.856 107 R HN 0.282 nan 8.270 nan 0.000 0.437 108 L N -0.083 121.161 121.223 0.035 0.000 2.156 108 L HA -0.057 4.286 4.340 0.004 0.000 0.208 108 L C 2.255 179.140 176.870 0.025 0.000 1.095 108 L CA 1.405 56.266 54.840 0.035 0.000 0.770 108 L CB -0.302 41.767 42.059 0.017 0.000 0.914 108 L HN 0.175 nan 8.230 nan 0.000 0.439 109 K N -0.651 119.751 120.400 0.004 0.000 2.155 109 K HA -0.189 4.133 4.320 0.004 0.000 0.203 109 K C 1.975 178.590 176.600 0.026 0.000 1.052 109 K CA 1.155 57.431 56.287 -0.017 0.000 0.948 109 K CB -0.223 32.235 32.500 -0.070 0.000 0.728 109 K HN 0.431 nan 8.250 nan 0.000 0.448 110 W N 2.618 123.868 121.300 -0.085 0.000 2.358 110 W HA -0.214 4.448 4.660 0.003 0.000 0.303 110 W C 1.555 178.046 176.519 -0.048 0.000 1.208 110 W CA 1.706 59.012 57.345 -0.065 0.000 1.274 110 W CB -0.044 29.379 29.460 -0.063 0.000 1.138 110 W HN 0.074 nan 8.180 nan 0.000 0.515 111 E N 1.019 121.226 120.200 0.012 0.000 2.038 111 E HA -0.233 4.119 4.350 0.004 0.000 0.195 111 E C 2.186 178.696 176.600 -0.151 0.000 1.000 111 E CA 1.936 58.295 56.400 -0.069 0.000 0.803 111 E CB -0.874 28.852 29.700 0.044 0.000 0.750 111 E HN 0.112 nan 8.360 nan 0.000 0.448 112 L N 0.426 121.589 121.223 -0.101 0.000 2.081 112 L HA -0.139 4.203 4.340 0.004 0.000 0.212 112 L C 2.313 179.088 176.870 -0.158 0.000 1.080 112 L CA 2.052 56.829 54.840 -0.105 0.000 0.754 112 L CB -1.270 40.748 42.059 -0.068 0.000 0.893 112 L HN 0.267 nan 8.230 nan 0.000 0.433 113 A N -1.518 121.170 122.820 -0.220 0.000 1.902 113 A HA -0.197 4.125 4.320 0.004 0.000 0.217 113 A C 2.164 179.547 177.584 -0.337 0.000 1.181 113 A CA 1.193 53.071 52.037 -0.265 0.000 0.623 113 A CB -0.337 18.476 19.000 -0.312 0.000 0.818 113 A HN 0.426 nan 8.150 nan 0.000 0.443 114 Q N -0.065 119.455 119.800 -0.467 0.000 2.079 114 Q HA -0.099 4.243 4.340 0.004 0.000 0.200 114 Q C 2.137 178.008 176.000 -0.215 0.000 0.974 114 Q CA 1.475 57.039 55.803 -0.398 0.000 0.840 114 Q CB -0.492 27.985 28.738 -0.434 0.000 0.898 114 Q HN 0.703 nan 8.270 nan 0.000 0.430 115 R N 0.474 120.873 120.500 -0.169 0.000 2.096 115 R HA -0.135 4.207 4.340 0.004 0.000 0.235 115 R C 2.132 178.375 176.300 -0.095 0.000 1.127 115 R CA 1.299 57.335 56.100 -0.106 0.000 0.968 115 R CB -0.109 30.144 30.300 -0.079 0.000 0.861 115 R HN 0.359 nan 8.270 nan 0.000 0.440 116 E N 1.248 121.383 120.200 -0.109 0.000 2.274 116 E HA -0.114 4.239 4.350 0.004 0.000 0.194 116 E C 0.584 177.131 176.600 -0.089 0.000 0.996 116 E CA 0.773 57.120 56.400 -0.089 0.000 0.840 116 E CB 0.266 29.912 29.700 -0.089 0.000 0.772 116 E HN 0.118 nan 8.360 nan 0.000 0.491 117 K N 0.000 120.332 120.400 -0.113 0.000 0.000 117 K HA 0.000 4.322 4.320 0.004 0.000 0.000 117 K CA 0.000 56.224 56.287 -0.104 0.000 0.000 117 K CB 0.000 32.417 32.500 -0.138 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000