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 2ast_1_C DATA FIRST_RESID 3005 DATA SEQUENCE QIYYSDKYDD EEFEYRHVML PKDIAKLVPK THLMSESEWR NLGVQQSQGW DATA SEQUENCE VHYMIHEPEP HILLFRRPL 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 3005 Q HA 0.000 nan 4.340 nan 0.000 0.000 3005 Q C 0.000 176.024 176.000 0.039 0.000 0.000 3005 Q CA 0.000 55.831 55.803 0.046 0.000 0.000 3005 Q CB 0.000 28.759 28.738 0.035 0.000 0.000 3006 I N 2.553 123.140 120.570 0.028 0.000 2.396 3006 I HA 0.136 4.306 4.170 0.000 0.000 0.289 3006 I C -0.203 175.834 176.117 -0.133 0.000 1.056 3006 I CA -0.457 60.789 61.300 -0.090 0.000 1.365 3006 I CB 0.302 38.199 38.000 -0.173 0.000 1.407 3006 I HN 0.103 nan 8.210 nan 0.000 0.509 3007 Y N 8.054 128.191 120.300 -0.272 0.000 2.313 3007 Y HA 0.358 4.908 4.550 0.000 0.000 0.332 3007 Y C -1.256 174.375 175.900 -0.449 0.000 1.071 3007 Y CA -0.521 57.450 58.100 -0.216 0.000 1.169 3007 Y CB 0.592 38.993 38.460 -0.099 0.000 1.192 3007 Y HN 0.329 nan 8.280 nan 0.000 0.487 3008 Y N 4.492 124.247 120.300 -0.908 0.000 2.328 3008 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 3008 Y C 0.436 175.621 175.900 -1.192 0.000 0.958 3008 Y CA -0.831 56.760 58.100 -0.848 0.000 1.167 3008 Y CB 1.322 39.478 38.460 -0.505 0.000 1.151 3008 Y HN 0.703 nan 8.280 nan 0.000 0.470 3009 S N 1.820 116.970 115.700 -0.917 0.000 2.608 3009 S HA 0.209 4.679 4.470 0.000 0.000 0.261 3009 S C -0.104 174.347 174.600 -0.248 0.000 1.314 3009 S CA -0.971 56.880 58.200 -0.582 0.000 0.992 3009 S CB 0.682 63.531 63.200 -0.584 0.000 0.935 3009 S HN 0.573 nan 8.310 nan 0.000 0.564 3010 D N 1.142 121.512 120.400 -0.050 0.000 2.357 3010 D HA 0.226 4.866 4.640 0.000 0.000 0.242 3010 D C -0.208 176.162 176.300 0.117 0.000 1.153 3010 D CA 0.157 54.180 54.000 0.039 0.000 0.918 3010 D CB 0.549 41.403 40.800 0.090 0.000 1.181 3010 D HN 0.538 nan 8.370 nan 0.000 0.435 3011 K N 0.950 121.446 120.400 0.160 0.000 2.156 3011 K HA 0.376 4.696 4.320 0.000 0.000 0.271 3011 K C -0.493 176.302 176.600 0.324 0.000 0.995 3011 K CA -0.743 55.698 56.287 0.255 0.000 0.890 3011 K CB 1.287 33.962 32.500 0.292 0.000 1.073 3011 K HN 0.432 nan 8.250 nan 0.000 0.454 3012 Y N -0.789 119.656 120.300 0.242 0.000 2.602 3012 Y HA 0.597 5.148 4.550 0.000 0.000 0.342 3012 Y C -1.306 174.774 175.900 0.300 0.000 1.029 3012 Y CA -1.282 56.952 58.100 0.222 0.000 1.080 3012 Y CB 1.627 40.199 38.460 0.186 0.000 1.284 3012 Y HN 0.718 nan 8.280 nan 0.000 0.485 3013 D N -0.534 119.971 120.400 0.174 0.000 2.523 3013 D HA 0.458 5.098 4.640 0.000 0.000 0.236 3013 D C -1.387 175.044 176.300 0.218 0.000 1.094 3013 D CA -0.628 53.422 54.000 0.083 0.000 0.942 3013 D CB 2.121 42.939 40.800 0.031 0.000 1.447 3013 D HN 0.652 nan 8.370 nan 0.000 0.479 3014 D N -1.741 118.789 120.400 0.216 0.000 2.624 3014 D HA 0.172 4.813 4.640 0.000 0.000 0.257 3014 D C 0.905 177.263 176.300 0.096 0.000 1.167 3014 D CA -0.705 53.419 54.000 0.205 0.000 1.086 3014 D CB -0.101 40.866 40.800 0.278 0.000 1.210 3014 D HN 0.612 nan 8.370 nan 0.000 0.631 3015 E N -1.038 119.207 120.200 0.074 0.000 2.409 3015 E HA -0.165 4.185 4.350 0.000 0.000 0.198 3015 E C 1.112 177.678 176.600 -0.057 0.000 1.024 3015 E CA 1.032 57.439 56.400 0.012 0.000 0.861 3015 E CB 0.031 29.741 29.700 0.017 0.000 0.788 3015 E HN 0.593 nan 8.360 nan 0.000 0.521 3016 E N -0.779 119.378 120.200 -0.071 0.000 2.444 3016 E HA 0.187 4.537 4.350 0.000 0.000 0.203 3016 E C -0.456 175.811 176.600 -0.554 0.000 0.847 3016 E CA -0.104 56.122 56.400 -0.291 0.000 1.142 3016 E CB 0.582 30.147 29.700 -0.224 0.000 1.125 3016 E HN 0.079 nan 8.360 nan 0.000 0.521 3017 F N 0.998 120.814 119.950 -0.222 0.000 2.577 3017 F HA 0.383 4.911 4.527 0.000 0.000 0.318 3017 F C -0.078 175.365 175.800 -0.594 0.000 1.065 3017 F CA -0.864 56.842 58.000 -0.490 0.000 0.929 3017 F CB 1.891 40.408 39.000 -0.805 0.000 1.237 3017 F HN -0.177 nan 8.300 nan 0.000 0.468 3018 E N 1.013 120.984 120.200 -0.382 0.000 2.242 3018 E HA 0.430 4.780 4.350 0.000 0.000 0.275 3018 E C -1.848 174.542 176.600 -0.351 0.000 1.002 3018 E CA -0.486 55.733 56.400 -0.302 0.000 0.841 3018 E CB 1.085 30.664 29.700 -0.202 0.000 1.109 3018 E HN 0.521 nan 8.360 nan 0.000 0.394 3019 Y N 1.755 122.096 120.300 0.067 0.000 2.462 3019 Y HA 0.468 5.018 4.550 0.000 0.000 0.346 3019 Y C 0.057 176.071 175.900 0.190 0.000 0.976 3019 Y CA -0.928 57.242 58.100 0.118 0.000 1.044 3019 Y CB 1.944 40.237 38.460 -0.278 0.000 1.230 3019 Y HN 0.443 nan 8.280 nan 0.000 0.455 3020 R N 2.658 123.322 120.500 0.274 0.000 2.707 3020 R HA 0.447 4.788 4.340 0.000 0.000 0.272 3020 R C -1.736 174.661 176.300 0.162 0.000 1.011 3020 R CA -0.701 55.414 56.100 0.025 0.000 0.893 3020 R CB 1.805 31.788 30.300 -0.528 0.000 1.233 3020 R HN 0.934 nan 8.270 nan 0.000 0.464 3021 H N 0.816 119.919 119.070 0.055 0.000 2.670 3021 H HA 0.629 5.186 4.556 0.000 0.000 0.361 3021 H C -1.433 173.883 175.328 -0.020 0.000 1.169 3021 H CA -0.826 55.254 56.048 0.053 0.000 1.198 3021 H CB 2.080 31.866 29.762 0.040 0.000 1.700 3021 H HN 0.219 nan 8.280 nan 0.000 0.542 3022 V N 3.505 123.433 119.914 0.024 0.000 2.531 3022 V HA 0.242 4.363 4.120 0.000 0.000 0.301 3022 V C 0.005 176.095 176.094 -0.006 0.000 1.034 3022 V CA -0.680 61.523 62.300 -0.162 0.000 0.865 3022 V CB 1.578 33.279 31.823 -0.202 0.000 0.995 3022 V HN 0.750 nan 8.190 nan 0.000 0.424 3023 M N 5.790 125.414 119.600 0.041 0.000 2.129 3023 M HA 0.486 4.967 4.480 0.000 0.000 0.348 3023 M C -1.255 175.088 176.300 0.072 0.000 1.116 3023 M CA -0.685 54.715 55.300 0.166 0.000 1.022 3023 M CB 1.407 34.183 32.600 0.292 0.000 1.599 3023 M HN 0.294 nan 8.290 nan 0.000 0.449 3024 L N 6.147 127.435 121.223 0.108 0.000 2.325 3024 L HA 0.600 4.941 4.340 0.000 0.000 0.279 3024 L C -1.837 175.063 176.870 0.050 0.000 1.054 3024 L CA -2.053 52.818 54.840 0.052 0.000 0.804 3024 L CB 0.508 42.600 42.059 0.055 0.000 1.200 3024 L HN 0.424 nan 8.230 nan 0.000 0.436 3025 P HA 0.139 nan 4.420 nan 0.000 0.272 3025 P C 0.082 177.371 177.300 -0.018 0.000 1.240 3025 P CA -0.403 62.690 63.100 -0.012 0.000 0.791 3025 P CB 0.875 32.574 31.700 -0.002 0.000 0.978 3026 K N 0.617 120.991 120.400 -0.043 0.000 2.152 3026 K HA -0.175 4.145 4.320 0.000 0.000 0.206 3026 K C 1.563 178.155 176.600 -0.013 0.000 1.048 3026 K CA 2.022 58.283 56.287 -0.042 0.000 0.933 3026 K CB -0.329 32.138 32.500 -0.054 0.000 0.721 3026 K HN 0.610 nan 8.250 nan 0.000 0.447 3027 D N 0.877 121.274 120.400 -0.005 0.000 2.149 3027 D HA -0.157 4.483 4.640 0.000 0.000 0.201 3027 D C 1.838 178.148 176.300 0.015 0.000 0.972 3027 D CA 1.068 55.071 54.000 0.005 0.000 0.835 3027 D CB -0.308 40.497 40.800 0.007 0.000 0.966 3027 D HN 0.263 nan 8.370 nan 0.000 0.476 3028 I N 1.180 121.762 120.570 0.020 0.000 2.406 3028 I HA -0.073 4.097 4.170 0.000 0.000 0.249 3028 I C 2.788 178.925 176.117 0.034 0.000 1.122 3028 I CA 0.750 62.068 61.300 0.031 0.000 1.431 3028 I CB -0.291 37.730 38.000 0.035 0.000 1.087 3028 I HN -0.027 nan 8.210 nan 0.000 0.424 3029 A N 2.159 125.000 122.820 0.034 0.000 1.978 3029 A HA -0.256 4.065 4.320 0.000 0.000 0.220 3029 A C 2.285 179.889 177.584 0.034 0.000 1.170 3029 A CA 2.102 54.168 52.037 0.048 0.000 0.636 3029 A CB -0.671 18.373 19.000 0.073 0.000 0.810 3029 A HN 0.583 nan 8.150 nan 0.000 0.448 3030 K N -0.263 120.151 120.400 0.022 0.000 2.442 3030 K HA 0.078 4.399 4.320 0.000 0.000 0.198 3030 K C 1.302 177.913 176.600 0.017 0.000 1.042 3030 K CA 1.204 57.500 56.287 0.016 0.000 0.958 3030 K CB -0.322 32.184 32.500 0.010 0.000 0.766 3030 K HN 0.467 nan 8.250 nan 0.000 0.474 3031 L N 1.450 122.687 121.223 0.024 0.000 2.477 3031 L HA 0.112 4.453 4.340 0.000 0.000 0.220 3031 L C 0.386 177.272 176.870 0.026 0.000 1.106 3031 L CA -0.390 54.468 54.840 0.029 0.000 0.851 3031 L CB 0.361 42.444 42.059 0.040 0.000 0.994 3031 L HN -0.068 nan 8.230 nan 0.000 0.462 3032 V N 2.232 122.158 119.914 0.020 0.000 2.509 3032 V HA 0.005 4.125 4.120 0.000 0.000 0.297 3032 V C -1.729 174.347 176.094 -0.030 0.000 1.014 3032 V CA -0.956 61.347 62.300 0.006 0.000 1.127 3032 V CB -0.211 31.614 31.823 0.003 0.000 0.925 3032 V HN 0.098 nan 8.190 nan 0.000 0.480 3033 P HA 0.166 nan 4.420 nan 0.000 0.269 3033 P C 0.230 177.427 177.300 -0.171 0.000 1.209 3033 P CA -0.277 62.700 63.100 -0.206 0.000 0.776 3033 P CB 0.753 32.084 31.700 -0.615 0.000 0.876 3034 K N 0.243 120.560 120.400 -0.138 0.000 2.367 3034 K HA 0.045 4.366 4.320 0.000 0.000 0.195 3034 K C 1.240 177.788 176.600 -0.087 0.000 1.060 3034 K CA 0.773 57.006 56.287 -0.090 0.000 1.022 3034 K CB 0.039 32.508 32.500 -0.052 0.000 0.894 3034 K HN 0.558 nan 8.250 nan 0.000 0.540 3035 T N -1.892 112.602 114.554 -0.101 0.000 3.044 3035 T HA 0.207 4.557 4.350 0.000 0.000 0.260 3035 T C -0.062 174.680 174.700 0.070 0.000 1.019 3035 T CA -0.291 61.805 62.100 -0.005 0.000 0.921 3035 T CB -0.364 68.538 68.868 0.057 0.000 1.053 3035 T HN 0.324 nan 8.240 nan 0.000 0.533 3036 H N -1.425 117.652 119.070 0.012 0.000 2.932 3036 H HA 0.702 5.258 4.556 0.000 0.000 0.307 3036 H C -1.658 173.681 175.328 0.019 0.000 1.391 3036 H CA -1.334 54.721 56.048 0.012 0.000 1.130 3036 H CB 0.222 30.002 29.762 0.029 0.000 1.836 3036 H HN 0.023 nan 8.280 nan 0.000 0.522 3037 L N 0.563 121.892 121.223 0.176 0.000 2.387 3037 L HA 0.470 4.811 4.340 0.000 0.000 0.266 3037 L C 0.130 177.247 176.870 0.412 0.000 1.059 3037 L CA -0.766 54.141 54.840 0.111 0.000 0.801 3037 L CB 1.065 43.049 42.059 -0.126 0.000 1.223 3037 L HN 0.583 nan 8.230 nan 0.000 0.456 3038 M N 1.017 120.960 119.600 0.571 0.000 2.157 3038 M HA 0.282 4.762 4.480 0.000 0.000 0.354 3038 M C 0.196 176.811 176.300 0.526 0.000 1.170 3038 M CA -0.393 55.235 55.300 0.547 0.000 1.060 3038 M CB 1.553 34.483 32.600 0.550 0.000 1.615 3038 M HN 0.739 nan 8.290 nan 0.000 0.460 3039 S N 1.322 117.206 115.700 0.307 0.000 2.596 3039 S HA 0.065 4.535 4.470 0.000 0.000 0.260 3039 S C 0.949 175.529 174.600 -0.033 0.000 1.336 3039 S CA -0.376 57.938 58.200 0.190 0.000 0.993 3039 S CB 0.923 64.168 63.200 0.075 0.000 0.923 3039 S HN 0.865 nan 8.310 nan 0.000 0.567 3040 E N 0.948 121.024 120.200 -0.206 0.000 2.118 3040 E HA -0.152 4.198 4.350 0.000 0.000 0.195 3040 E C 1.888 177.985 176.600 -0.839 0.000 0.992 3040 E CA 1.481 57.324 56.400 -0.929 0.000 0.804 3040 E CB -0.374 29.043 29.700 -0.471 0.000 0.741 3040 E HN 0.735 nan 8.360 nan 0.000 0.458 3041 S N 0.467 115.947 115.700 -0.367 0.000 2.370 3041 S HA -0.187 4.283 4.470 0.000 0.000 0.226 3041 S C 1.690 176.185 174.600 -0.175 0.000 1.033 3041 S CA 1.428 59.489 58.200 -0.231 0.000 1.011 3041 S CB -0.207 62.926 63.200 -0.112 0.000 0.852 3041 S HN 0.354 nan 8.310 nan 0.000 0.457 3042 E N 0.648 120.782 120.200 -0.110 0.000 2.046 3042 E HA -0.093 4.257 4.350 0.000 0.000 0.190 3042 E C 2.164 178.832 176.600 0.114 0.000 0.982 3042 E CA 1.171 57.593 56.400 0.037 0.000 0.800 3042 E CB -0.195 29.591 29.700 0.143 0.000 0.756 3042 E HN 0.817 nan 8.360 nan 0.000 0.449 3043 W N 1.225 122.611 121.300 0.143 0.000 2.436 3043 W HA 0.008 4.668 4.660 0.000 0.000 0.284 3043 W C 1.510 178.090 176.519 0.102 0.000 1.225 3043 W CA 0.140 57.566 57.345 0.135 0.000 1.271 3043 W CB -0.544 29.046 29.460 0.216 0.000 1.114 3043 W HN -0.068 nan 8.180 nan 0.000 0.559 3044 R N 0.898 121.388 120.500 -0.016 0.000 2.092 3044 R HA -0.123 4.217 4.340 0.000 0.000 0.231 3044 R C 1.975 178.306 176.300 0.051 0.000 1.119 3044 R CA 1.624 57.727 56.100 0.005 0.000 0.970 3044 R CB -0.479 29.691 30.300 -0.217 0.000 0.864 3044 R HN 0.113 nan 8.270 nan 0.000 0.440 3045 N N 1.025 119.738 118.700 0.022 0.000 2.149 3045 N HA -0.154 4.586 4.740 0.000 0.000 0.188 3045 N C 1.704 177.261 175.510 0.078 0.000 1.019 3045 N CA 0.988 54.062 53.050 0.041 0.000 0.857 3045 N CB -0.203 38.304 38.487 0.034 0.000 0.997 3045 N HN 0.200 nan 8.380 nan 0.000 0.426 3046 L N -0.785 120.510 121.223 0.120 0.000 2.275 3046 L HA -0.050 4.290 4.340 0.000 0.000 0.215 3046 L C 1.193 178.136 176.870 0.121 0.000 1.119 3046 L CA 1.135 56.050 54.840 0.125 0.000 0.790 3046 L CB -0.273 41.882 42.059 0.160 0.000 0.919 3046 L HN 0.407 nan 8.230 nan 0.000 0.443 3047 G N -1.076 107.811 108.800 0.145 0.000 2.192 3047 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 3047 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 3047 G C 0.152 175.170 174.900 0.196 0.000 0.999 3047 G CA -0.067 45.116 45.100 0.138 0.000 0.659 3047 G HN 0.041 nan 8.290 nan 0.000 0.503 3048 V N 1.644 121.720 119.914 0.270 0.000 2.529 3048 V HA 0.378 4.498 4.120 0.000 0.000 0.292 3048 V C 0.480 176.810 176.094 0.393 0.000 1.028 3048 V CA 0.582 63.084 62.300 0.336 0.000 1.074 3048 V CB 1.227 33.248 31.823 0.330 0.000 0.958 3048 V HN 0.442 nan 8.190 nan 0.000 0.481 3049 Q N 5.808 125.806 119.800 0.331 0.000 2.339 3049 Q HA 0.597 4.938 4.340 0.000 0.000 0.268 3049 Q C -0.624 175.297 176.000 -0.131 0.000 1.027 3049 Q CA -0.523 55.348 55.803 0.113 0.000 0.759 3049 Q CB 2.049 30.789 28.738 0.003 0.000 1.244 3049 Q HN 0.890 nan 8.270 nan 0.000 0.464 3050 Q N 0.063 119.871 119.800 0.013 0.000 2.854 3050 Q HA 0.576 4.916 4.340 0.000 0.000 0.331 3050 Q C -0.706 175.381 176.000 0.145 0.000 0.859 3050 Q CA -1.029 54.722 55.803 -0.086 0.000 0.787 3050 Q CB 0.770 29.303 28.738 -0.341 0.000 1.410 3050 Q HN 0.343 nan 8.270 nan 0.000 0.510 3051 S N 0.164 116.013 115.700 0.249 0.000 2.626 3051 S HA 0.104 4.574 4.470 0.000 0.000 0.257 3051 S C -0.254 174.546 174.600 0.334 0.000 1.288 3051 S CA -0.562 57.788 58.200 0.250 0.000 0.980 3051 S CB 0.273 63.593 63.200 0.200 0.000 0.975 3051 S HN 0.356 nan 8.310 nan 0.000 0.577 3052 Q N -0.387 119.508 119.800 0.157 0.000 2.306 3052 Q HA 0.464 4.804 4.340 0.000 0.000 0.241 3052 Q C 1.103 177.122 176.000 0.032 0.000 0.948 3052 Q CA 0.313 56.190 55.803 0.124 0.000 0.886 3052 Q CB 0.674 29.438 28.738 0.044 0.000 1.227 3052 Q HN 1.025 nan 8.270 nan 0.000 0.457 3053 G N 0.563 109.418 108.800 0.092 0.000 2.195 3053 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 3053 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 3053 G C -0.591 174.337 174.900 0.048 0.000 0.984 3053 G CA -0.490 44.614 45.100 0.005 0.000 0.633 3053 G HN 0.612 nan 8.290 nan 0.000 0.525 3054 W N 0.315 121.754 121.300 0.233 0.000 2.253 3054 W HA 0.508 5.169 4.660 0.000 0.000 0.322 3054 W C 0.340 177.156 176.519 0.494 0.000 1.342 3054 W CA -0.532 56.954 57.345 0.235 0.000 1.218 3054 W CB 1.122 30.535 29.460 -0.079 0.000 1.205 3054 W HN 0.111 nan 8.180 nan 0.000 0.551 3055 V N 3.795 124.149 119.914 0.734 0.000 2.409 3055 V HA 0.078 4.198 4.120 0.000 0.000 0.291 3055 V C 0.041 176.545 176.094 0.684 0.000 1.020 3055 V CA -1.105 61.592 62.300 0.663 0.000 0.848 3055 V CB 1.109 33.163 31.823 0.385 0.000 0.990 3055 V HN 0.485 nan 8.190 nan 0.000 0.430 3056 H N 5.214 124.550 119.070 0.445 0.000 3.160 3056 H HA 0.084 4.640 4.556 0.000 0.000 0.257 3056 H C 0.245 175.632 175.328 0.099 0.000 1.140 3056 H CA 0.003 56.009 56.048 -0.070 0.000 1.492 3056 H CB 0.499 30.195 29.762 -0.111 0.000 1.529 3056 H HN 0.846 nan 8.280 nan 0.000 0.490 3057 Y N 3.917 124.122 120.300 -0.159 0.000 2.442 3057 Y HA 0.248 4.798 4.550 0.000 0.000 0.250 3057 Y C -0.361 175.423 175.900 -0.194 0.000 1.113 3057 Y CA -0.657 57.365 58.100 -0.130 0.000 1.273 3057 Y CB 0.360 38.778 38.460 -0.071 0.000 1.138 3057 Y HN 0.415 nan 8.280 nan 0.000 0.522 3058 M N -0.198 118.899 119.600 -0.838 0.000 2.603 3058 M HA 0.540 5.020 4.480 0.000 0.000 0.275 3058 M C -2.158 173.829 176.300 -0.522 0.000 1.226 3058 M CA -0.921 54.000 55.300 -0.632 0.000 0.870 3058 M CB 2.354 34.554 32.600 -0.666 0.000 1.716 3058 M HN -0.064 nan 8.290 nan 0.000 0.482 3059 I N 2.030 122.410 120.570 -0.316 0.000 2.315 3059 I HA 0.241 4.411 4.170 0.000 0.000 0.291 3059 I C -0.663 175.394 176.117 -0.100 0.000 1.006 3059 I CA -0.578 60.613 61.300 -0.182 0.000 1.265 3059 I CB 0.921 38.837 38.000 -0.141 0.000 1.387 3059 I HN 0.726 nan 8.210 nan 0.000 0.475 3060 H N 6.762 125.728 119.070 -0.173 0.000 2.908 3060 H HA 0.153 4.709 4.556 0.000 0.000 0.269 3060 H C 0.857 176.110 175.328 -0.125 0.000 1.303 3060 H CA -0.123 55.832 56.048 -0.155 0.000 1.341 3060 H CB 0.425 30.085 29.762 -0.169 0.000 1.519 3060 H HN 0.527 nan 8.280 nan 0.000 0.505 3061 E N 4.084 124.121 120.200 -0.273 0.000 2.085 3061 E HA -0.123 4.228 4.350 0.000 0.000 0.194 3061 E C -0.658 175.744 176.600 -0.330 0.000 0.994 3061 E CA 1.190 57.443 56.400 -0.244 0.000 0.801 3061 E CB -0.903 28.704 29.700 -0.154 0.000 0.743 3061 E HN 0.656 nan 8.360 nan 0.000 0.453 3062 P HA -0.104 nan 4.420 nan 0.000 0.219 3062 P C -0.259 176.838 177.300 -0.339 0.000 1.146 3062 P CA 1.241 64.109 63.100 -0.388 0.000 0.808 3062 P CB 0.117 31.583 31.700 -0.391 0.000 0.779 3063 E N -1.757 118.143 120.200 -0.501 0.000 3.132 3063 E HA 0.140 4.490 4.350 0.000 0.000 0.241 3063 E C -2.156 174.280 176.600 -0.274 0.000 1.196 3063 E CA -1.471 54.754 56.400 -0.292 0.000 0.869 3063 E CB 1.111 30.660 29.700 -0.252 0.000 1.387 3063 E HN 0.108 nan 8.360 nan 0.000 0.393 3064 P HA -0.217 nan 4.420 nan 0.000 0.221 3064 P C 1.019 178.296 177.300 -0.038 0.000 1.145 3064 P CA 1.120 64.179 63.100 -0.069 0.000 0.795 3064 P CB -0.040 31.650 31.700 -0.018 0.000 0.775 3065 H N -1.679 117.382 119.070 -0.013 0.000 2.555 3065 H HA 0.143 4.699 4.556 0.000 0.000 0.269 3065 H C 0.409 175.744 175.328 0.013 0.000 0.988 3065 H CA 0.086 56.131 56.048 -0.005 0.000 1.178 3065 H CB -0.534 29.225 29.762 -0.004 0.000 1.373 3065 H HN 0.157 nan 8.280 nan 0.000 0.588 3066 I N 2.347 122.719 120.570 -0.329 0.000 2.339 3066 I HA 0.200 4.370 4.170 0.000 0.000 0.290 3066 I C -0.442 175.626 176.117 -0.083 0.000 0.994 3066 I CA -0.607 60.600 61.300 -0.156 0.000 1.191 3066 I CB 1.884 39.776 38.000 -0.179 0.000 1.343 3066 I HN -0.014 nan 8.210 nan 0.000 0.458 3067 L N 7.025 128.197 121.223 -0.085 0.000 2.296 3067 L HA 0.447 4.787 4.340 0.000 0.000 0.286 3067 L C -0.851 175.871 176.870 -0.246 0.000 1.023 3067 L CA -0.889 53.800 54.840 -0.252 0.000 0.812 3067 L CB 1.323 43.111 42.059 -0.452 0.000 1.223 3067 L HN 0.337 nan 8.230 nan 0.000 0.421 3068 L N 4.140 125.210 121.223 -0.256 0.000 2.275 3068 L HA 0.499 4.839 4.340 0.000 0.000 0.288 3068 L C -0.487 176.302 176.870 -0.134 0.000 1.046 3068 L CA 0.325 55.096 54.840 -0.115 0.000 0.805 3068 L CB 0.719 42.666 42.059 -0.186 0.000 1.193 3068 L HN 0.249 nan 8.230 nan 0.000 0.426 3069 F N 2.997 123.139 119.950 0.318 0.000 2.561 3069 F HA 0.793 5.320 4.527 0.000 0.000 0.321 3069 F C 0.211 176.294 175.800 0.471 0.000 1.065 3069 F CA -0.805 57.413 58.000 0.363 0.000 0.934 3069 F CB 1.835 40.815 39.000 -0.033 0.000 1.215 3069 F HN 0.426 nan 8.300 nan 0.000 0.471 3070 R N 1.354 122.185 120.500 0.552 0.000 2.739 3070 R HA 0.865 5.205 4.340 0.000 0.000 0.271 3070 R C -1.792 174.578 176.300 0.117 0.000 1.010 3070 R CA -1.255 54.898 56.100 0.088 0.000 0.897 3070 R CB 2.665 32.492 30.300 -0.789 0.000 1.236 3070 R HN 0.833 nan 8.270 nan 0.000 0.466 3071 R N 0.374 120.804 120.500 -0.117 0.000 2.626 3071 R HA 0.535 4.875 4.340 0.000 0.000 0.274 3071 R C -2.949 173.285 176.300 -0.110 0.000 1.031 3071 R CA -2.144 53.855 56.100 -0.169 0.000 0.898 3071 R CB 2.300 32.222 30.300 -0.630 0.000 1.222 3071 R HN 0.411 nan 8.270 nan 0.000 0.455 3072 P HA -0.009 nan 4.420 nan 0.000 0.268 3072 P C -0.484 176.605 177.300 -0.352 0.000 1.204 3072 P CA -0.392 62.457 63.100 -0.418 0.000 0.768 3072 P CB 0.633 32.141 31.700 -0.320 0.000 0.842 3073 L N 0.000 120.995 121.223 -0.380 0.000 2.949 3073 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3073 L CA 0.000 54.683 54.840 -0.262 0.000 0.813 3073 L CB 0.000 41.924 42.059 -0.224 0.000 0.961 3073 L HN 0.000 nan 8.230 nan 0.000 0.502