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 1sv4_1_A DATA FIRST_RESID 42 DATA SEQUENCE QLPPSLPSDP RLWSREDVLV FLRFCVREFD LPKLDFDLFQ MNGKRLCLLT DATA SEQUENCE RADFGHRCPG AGDVLHNVLQ MLIIESHS 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.000 42 Q C 0.000 175.960 176.000 -0.066 0.000 0.000 42 Q CA 0.000 55.871 55.803 0.113 0.000 0.000 42 Q CB 0.000 28.834 28.738 0.159 0.000 0.000 43 L N 4.218 125.250 121.223 -0.319 0.000 2.628 43 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 43 L C -1.857 174.809 176.870 -0.340 0.000 1.209 43 L CA -0.537 53.904 54.840 -0.666 0.000 0.930 43 L CB 0.215 42.059 42.059 -0.358 0.000 1.183 43 L HN 0.065 nan 8.230 nan 0.000 0.492 44 P HA 0.017 nan 4.420 nan 0.000 0.258 44 P C -2.244 174.991 177.300 -0.108 0.000 1.172 44 P CA -0.956 62.051 63.100 -0.153 0.000 0.762 44 P CB 0.091 31.713 31.700 -0.130 0.000 0.764 45 P HA -0.141 nan 4.420 nan 0.000 0.223 45 P C 1.437 178.719 177.300 -0.029 0.000 1.144 45 P CA 1.358 64.436 63.100 -0.037 0.000 0.783 45 P CB -0.147 31.538 31.700 -0.025 0.000 0.771 46 S N -1.964 113.708 115.700 -0.046 0.000 2.603 46 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 46 S C 0.598 175.164 174.600 -0.056 0.000 0.967 46 S CA -0.040 58.134 58.200 -0.043 0.000 0.920 46 S CB -0.932 62.236 63.200 -0.052 0.000 0.773 46 S HN 0.035 nan 8.310 nan 0.000 0.529 47 L N 2.405 123.589 121.223 -0.065 0.000 2.276 47 L HA 0.468 4.808 4.340 -0.000 0.000 0.286 47 L C -2.373 174.591 176.870 0.156 0.000 1.061 47 L CA -2.430 52.369 54.840 -0.067 0.000 0.807 47 L CB 0.815 42.770 42.059 -0.172 0.000 1.177 47 L HN -0.000 nan 8.230 nan 0.000 0.429 48 P HA -0.018 nan 4.420 nan 0.000 0.267 48 P C 0.553 178.041 177.300 0.314 0.000 1.200 48 P CA -0.070 63.196 63.100 0.277 0.000 0.772 48 P CB 0.753 32.637 31.700 0.308 0.000 0.855 49 S N 0.170 115.954 115.700 0.140 0.000 2.423 49 S HA -0.125 4.344 4.470 -0.000 0.000 0.231 49 S C 0.786 175.375 174.600 -0.019 0.000 1.014 49 S CA 0.838 59.086 58.200 0.080 0.000 0.965 49 S CB -0.469 62.752 63.200 0.034 0.000 0.785 49 S HN 0.488 nan 8.310 nan 0.000 0.495 50 D N 2.576 122.934 120.400 -0.070 0.000 2.396 50 D HA 0.380 5.020 4.640 -0.000 0.000 0.225 50 D C -2.009 173.980 176.300 -0.517 0.000 1.121 50 D CA -2.641 51.231 54.000 -0.213 0.000 0.853 50 D CB 1.605 42.332 40.800 -0.123 0.000 1.043 50 D HN 0.004 nan 8.370 nan 0.000 0.500 51 P HA -0.133 nan 4.420 nan 0.000 0.218 51 P C 1.106 177.829 177.300 -0.961 0.000 1.146 51 P CA 0.824 62.828 63.100 -1.826 0.000 0.813 51 P CB 0.255 31.063 31.700 -1.486 0.000 0.778 52 R N -0.752 119.453 120.500 -0.491 0.000 2.237 52 R HA 0.048 4.388 4.340 -0.000 0.000 0.219 52 R C 1.758 177.981 176.300 -0.128 0.000 1.080 52 R CA 0.831 56.790 56.100 -0.236 0.000 0.995 52 R CB -0.923 29.284 30.300 -0.154 0.000 0.875 52 R HN 0.361 nan 8.270 nan 0.000 0.462 53 L N -0.702 120.440 121.223 -0.136 0.000 2.607 53 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 53 L C 0.136 177.119 176.870 0.188 0.000 1.123 53 L CA -0.429 54.425 54.840 0.023 0.000 0.890 53 L CB -0.129 41.951 42.059 0.034 0.000 1.103 53 L HN 0.005 nan 8.230 nan 0.000 0.468 54 W N 1.971 123.268 121.300 -0.005 0.000 2.210 54 W HA 0.135 4.794 4.660 -0.001 0.000 0.330 54 W C 1.199 177.731 176.519 0.023 0.000 1.334 54 W CA -1.096 56.253 57.345 0.008 0.000 1.227 54 W CB 0.176 29.638 29.460 0.003 0.000 1.178 54 W HN 0.031 nan 8.180 nan 0.000 0.560 55 S N 2.905 118.742 115.700 0.228 0.000 2.661 55 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 55 S C 1.208 175.888 174.600 0.134 0.000 1.225 55 S CA -0.548 57.733 58.200 0.136 0.000 0.986 55 S CB 1.294 64.541 63.200 0.078 0.000 1.008 55 S HN 0.503 nan 8.310 nan 0.000 0.565 56 R N 0.300 120.863 120.500 0.104 0.000 2.092 56 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 56 R C 1.927 178.276 176.300 0.081 0.000 1.119 56 R CA 1.577 57.743 56.100 0.110 0.000 0.970 56 R CB -0.424 29.931 30.300 0.093 0.000 0.864 56 R HN 0.678 nan 8.270 nan 0.000 0.440 57 E N 0.488 120.712 120.200 0.040 0.000 2.150 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 57 E C 1.427 178.000 176.600 -0.045 0.000 0.985 57 E CA 0.990 57.390 56.400 -0.001 0.000 0.814 57 E CB -0.103 29.589 29.700 -0.013 0.000 0.752 57 E HN 0.224 nan 8.360 nan 0.000 0.466 58 D N -0.168 120.190 120.400 -0.069 0.000 2.117 58 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 58 D C 1.956 178.086 176.300 -0.284 0.000 0.987 58 D CA 0.784 54.631 54.000 -0.255 0.000 0.829 58 D CB -0.197 40.412 40.800 -0.318 0.000 0.961 58 D HN 0.031 nan 8.370 nan 0.000 0.460 59 V N 1.346 121.252 119.914 -0.014 0.000 2.332 59 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 59 V C 2.510 178.705 176.094 0.168 0.000 1.055 59 V CA 1.189 63.596 62.300 0.177 0.000 1.038 59 V CB -0.501 31.501 31.823 0.299 0.000 0.651 59 V HN 0.148 nan 8.190 nan 0.000 0.450 60 L N 0.126 121.409 121.223 0.100 0.000 2.012 60 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 60 L C 2.355 179.227 176.870 0.004 0.000 1.073 60 L CA 1.952 56.834 54.840 0.070 0.000 0.748 60 L CB -0.639 41.408 42.059 -0.021 0.000 0.891 60 L HN 0.128 nan 8.230 nan 0.000 0.431 61 V N -0.357 119.522 119.914 -0.057 0.000 2.407 61 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 61 V C 2.325 178.408 176.094 -0.018 0.000 1.055 61 V CA 1.990 64.245 62.300 -0.074 0.000 1.049 61 V CB -0.963 30.777 31.823 -0.138 0.000 0.662 61 V HN 0.593 nan 8.190 nan 0.000 0.455 62 F N 0.711 120.542 119.950 -0.198 0.000 2.075 62 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 62 F C 2.021 177.908 175.800 0.144 0.000 1.113 62 F CA 1.699 59.644 58.000 -0.093 0.000 1.218 62 F CB -0.435 38.432 39.000 -0.222 0.000 0.984 62 F HN 0.041 nan 8.300 nan 0.000 0.472 63 L N -0.002 121.149 121.223 -0.121 0.000 2.083 63 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 63 L C 2.674 179.542 176.870 -0.003 0.000 1.083 63 L CA 1.463 56.200 54.840 -0.173 0.000 0.752 63 L CB -0.727 41.360 42.059 0.046 0.000 0.899 63 L HN 0.080 nan 8.230 nan 0.000 0.433 64 R N -0.646 119.916 120.500 0.104 0.000 2.081 64 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 64 R C 2.286 178.608 176.300 0.037 0.000 1.131 64 R CA 1.779 57.933 56.100 0.090 0.000 0.960 64 R CB -0.500 29.796 30.300 -0.006 0.000 0.856 64 R HN 0.212 nan 8.270 nan 0.000 0.436 65 F N 0.924 120.812 119.950 -0.103 0.000 2.095 65 F HA -0.294 4.233 4.527 0.000 0.000 0.298 65 F C 2.113 177.879 175.800 -0.056 0.000 1.104 65 F CA 1.296 59.245 58.000 -0.085 0.000 1.232 65 F CB -0.614 38.340 39.000 -0.078 0.000 0.987 65 F HN -0.018 nan 8.300 nan 0.000 0.475 66 C N -0.203 118.900 119.300 -0.329 0.000 2.413 66 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 66 C C 2.894 177.829 174.990 -0.090 0.000 1.236 66 C CA 1.114 59.986 59.018 -0.242 0.000 1.735 66 C CB -1.310 26.194 27.740 -0.393 0.000 2.031 66 C HN 0.456 nan 8.230 nan 0.000 0.474 67 V N 2.096 121.944 119.914 -0.110 0.000 2.255 67 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 67 V C 2.685 178.738 176.094 -0.068 0.000 1.051 67 V CA 2.601 64.873 62.300 -0.047 0.000 1.018 67 V CB -0.733 31.108 31.823 0.031 0.000 0.641 67 V HN 0.672 nan 8.190 nan 0.000 0.445 68 R N 0.172 120.601 120.500 -0.119 0.000 2.153 68 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 68 R C 1.955 178.101 176.300 -0.257 0.000 1.072 68 R CA 1.489 57.505 56.100 -0.140 0.000 0.990 68 R CB -0.344 29.897 30.300 -0.098 0.000 0.889 68 R HN 0.434 nan 8.270 nan 0.000 0.452 69 E N 0.655 120.573 120.200 -0.469 0.000 2.158 69 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 69 E C 0.180 176.285 176.600 -0.825 0.000 0.982 69 E CA 0.905 56.850 56.400 -0.760 0.000 0.823 69 E CB 0.130 29.001 29.700 -1.382 0.000 0.766 69 E HN 0.463 nan 8.360 nan 0.000 0.468 70 F N 0.644 120.430 119.950 -0.273 0.000 2.708 70 F HA 0.264 4.791 4.527 -0.000 0.000 0.300 70 F C -0.077 175.648 175.800 -0.126 0.000 1.118 70 F CA -0.419 57.477 58.000 -0.173 0.000 1.307 70 F CB 0.403 39.304 39.000 -0.166 0.000 0.986 70 F HN -0.200 nan 8.300 nan 0.000 0.522 71 D N 1.475 121.858 120.400 -0.027 0.000 2.702 71 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 71 D C -0.166 176.137 176.300 0.005 0.000 1.164 71 D CA 0.491 54.479 54.000 -0.021 0.000 0.638 71 D CB -0.549 40.236 40.800 -0.025 0.000 1.041 71 D HN 0.084 nan 8.370 nan 0.000 0.422 72 L N 0.019 121.248 121.223 0.010 0.000 2.436 72 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 72 L C -0.907 175.957 176.870 -0.009 0.000 1.168 72 L CA -0.993 53.845 54.840 -0.004 0.000 0.815 72 L CB -0.662 41.380 42.059 -0.028 0.000 1.109 72 L HN -0.093 nan 8.230 nan 0.000 0.462 73 P HA 0.114 nan 4.420 nan 0.000 0.312 73 P C -0.897 176.398 177.300 -0.009 0.000 1.307 73 P CA -0.709 62.388 63.100 -0.005 0.000 0.738 73 P CB 0.302 31.999 31.700 -0.004 0.000 1.422 74 K N 0.337 120.737 120.400 0.000 0.000 2.453 74 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 74 K C -0.831 175.739 176.600 -0.049 0.000 1.045 74 K CA 0.362 56.652 56.287 0.004 0.000 1.059 74 K CB -1.021 31.491 32.500 0.021 0.000 0.901 74 K HN 0.172 nan 8.250 nan 0.000 0.475 75 L N 4.120 125.257 121.223 -0.143 0.000 2.307 75 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 75 L C -0.804 175.830 176.870 -0.394 0.000 1.023 75 L CA -0.201 54.443 54.840 -0.326 0.000 0.810 75 L CB 1.540 43.231 42.059 -0.613 0.000 1.231 75 L HN 0.663 nan 8.230 nan 0.000 0.423 76 D N 3.931 124.234 120.400 -0.161 0.000 2.435 76 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 76 D C 0.778 177.093 176.300 0.026 0.000 1.215 76 D CA 0.086 54.067 54.000 -0.032 0.000 0.947 76 D CB 0.135 40.947 40.800 0.019 0.000 1.048 76 D HN 0.479 nan 8.370 nan 0.000 0.512 77 F N 1.131 121.202 119.950 0.202 0.000 2.494 77 F HA -0.084 4.443 4.527 0.000 0.000 0.298 77 F C 1.923 177.850 175.800 0.212 0.000 1.106 77 F CA 0.332 58.481 58.000 0.248 0.000 1.452 77 F CB 0.131 39.215 39.000 0.140 0.000 1.085 77 F HN 0.262 nan 8.300 nan 0.000 0.569 78 D N 0.071 120.623 120.400 0.254 0.000 2.312 78 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 78 D C 1.975 178.311 176.300 0.060 0.000 0.964 78 D CA 0.830 54.917 54.000 0.145 0.000 0.877 78 D CB -0.103 40.751 40.800 0.091 0.000 0.924 78 D HN 0.308 nan 8.370 nan 0.000 0.515 79 L N -0.845 120.374 121.223 -0.006 0.000 2.591 79 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 79 L C 0.334 176.881 176.870 -0.539 0.000 1.133 79 L CA 0.126 54.802 54.840 -0.273 0.000 0.880 79 L CB -0.000 41.828 42.059 -0.385 0.000 1.033 79 L HN -0.124 nan 8.230 nan 0.000 0.450 80 F N -0.716 119.271 119.950 0.061 0.000 2.841 80 F HA 0.245 4.772 4.527 -0.000 0.000 0.358 80 F C 0.630 176.493 175.800 0.105 0.000 1.261 80 F CA -0.490 57.558 58.000 0.081 0.000 1.233 80 F CB 0.390 39.476 39.000 0.143 0.000 1.008 80 F HN -0.036 nan 8.300 nan 0.000 0.507 81 Q N 3.311 123.205 119.800 0.158 0.000 2.837 81 Q HA 0.377 4.717 4.340 -0.000 0.000 0.235 81 Q C -0.162 175.901 176.000 0.104 0.000 1.348 81 Q CA 0.083 55.965 55.803 0.131 0.000 0.990 81 Q CB 0.194 28.980 28.738 0.080 0.000 1.570 81 Q HN 0.528 nan 8.270 nan 0.000 0.575 82 M N -0.918 118.768 119.600 0.143 0.000 2.682 82 M HA 0.467 4.947 4.480 -0.000 0.000 0.272 82 M C -1.308 175.082 176.300 0.150 0.000 1.232 82 M CA -1.327 54.044 55.300 0.117 0.000 0.849 82 M CB 1.416 34.074 32.600 0.096 0.000 1.695 82 M HN 0.099 nan 8.290 nan 0.000 0.481 83 N N 0.839 119.614 118.700 0.125 0.000 2.405 83 N HA 0.437 5.177 4.740 -0.000 0.000 0.269 83 N C 0.838 176.454 175.510 0.176 0.000 1.249 83 N CA 0.086 53.227 53.050 0.151 0.000 0.974 83 N CB 0.092 38.647 38.487 0.113 0.000 1.204 83 N HN 0.910 nan 8.380 nan 0.000 0.565 84 G N -0.360 108.574 108.800 0.223 0.000 2.442 84 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 84 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 84 G C 1.257 176.173 174.900 0.028 0.000 1.141 84 G CA 1.036 46.238 45.100 0.171 0.000 0.763 84 G HN 0.753 nan 8.290 nan 0.000 0.554 85 K N 0.251 120.666 120.400 0.024 0.000 2.032 85 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 85 K C 2.655 179.260 176.600 0.008 0.000 1.048 85 K CA 1.049 57.332 56.287 -0.006 0.000 0.927 85 K CB -0.182 32.321 32.500 0.004 0.000 0.712 85 K HN 0.203 nan 8.250 nan 0.000 0.441 86 R N 0.245 120.765 120.500 0.033 0.000 2.090 86 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 86 R C 2.435 178.759 176.300 0.039 0.000 1.110 86 R CA 0.874 56.990 56.100 0.028 0.000 0.973 86 R CB -0.373 29.944 30.300 0.029 0.000 0.869 86 R HN 0.188 nan 8.270 nan 0.000 0.440 87 L N 0.745 122.019 121.223 0.084 0.000 2.012 87 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 87 L C 2.000 178.947 176.870 0.128 0.000 1.073 87 L CA 1.737 56.657 54.840 0.134 0.000 0.748 87 L CB -0.394 41.811 42.059 0.244 0.000 0.891 87 L HN 0.186 nan 8.230 nan 0.000 0.431 88 C N -0.801 118.527 119.300 0.047 0.000 2.466 88 C HA 0.002 4.462 4.460 -0.000 0.000 0.283 88 C C 2.458 177.474 174.990 0.044 0.000 1.472 88 C CA 0.232 59.258 59.018 0.012 0.000 1.765 88 C CB -1.312 26.370 27.740 -0.096 0.000 1.724 88 C HN 0.509 nan 8.230 nan 0.000 0.560 89 L N -0.225 121.024 121.223 0.043 0.000 2.529 89 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 89 L C 0.805 177.711 176.870 0.060 0.000 1.113 89 L CA 0.132 54.994 54.840 0.038 0.000 0.861 89 L CB -0.165 41.900 42.059 0.010 0.000 1.012 89 L HN 0.278 nan 8.230 nan 0.000 0.461 90 L N 0.594 121.859 121.223 0.069 0.000 2.485 90 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 90 L C 0.923 177.924 176.870 0.218 0.000 1.207 90 L CA -0.002 54.859 54.840 0.035 0.000 0.855 90 L CB 0.485 42.404 42.059 -0.234 0.000 1.114 90 L HN 0.200 nan 8.230 nan 0.000 0.485 91 T N -0.943 113.695 114.554 0.139 0.000 2.881 91 T HA 0.195 4.544 4.350 -0.000 0.000 0.278 91 T C 1.071 175.833 174.700 0.104 0.000 0.982 91 T CA -0.775 61.404 62.100 0.131 0.000 0.989 91 T CB 1.541 70.433 68.868 0.040 0.000 1.058 91 T HN 0.617 nan 8.240 nan 0.000 0.529 92 R N 0.456 120.797 120.500 -0.265 0.000 2.091 92 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 92 R C 2.385 178.684 176.300 -0.003 0.000 1.136 92 R CA 1.819 57.659 56.100 -0.434 0.000 0.959 92 R CB -1.228 28.777 30.300 -0.492 0.000 0.856 92 R HN 0.851 nan 8.270 nan 0.000 0.437 93 A N 1.422 124.258 122.820 0.027 0.000 1.908 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 93 A C 1.764 179.501 177.584 0.255 0.000 1.181 93 A CA 1.889 54.008 52.037 0.137 0.000 0.627 93 A CB -0.506 18.564 19.000 0.117 0.000 0.818 93 A HN 0.419 nan 8.150 nan 0.000 0.445 94 D N -0.885 119.586 120.400 0.117 0.000 2.097 94 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 94 D C 1.671 178.018 176.300 0.078 0.000 0.989 94 D CA 1.170 55.180 54.000 0.018 0.000 0.827 94 D CB -0.446 40.294 40.800 -0.100 0.000 0.966 94 D HN 0.513 nan 8.370 nan 0.000 0.456 95 F N 1.501 121.539 119.950 0.146 0.000 2.161 95 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 95 F C 2.628 178.526 175.800 0.164 0.000 1.089 95 F CA 1.326 59.456 58.000 0.216 0.000 1.282 95 F CB -0.563 38.580 39.000 0.239 0.000 1.010 95 F HN 0.005 nan 8.300 nan 0.000 0.485 96 G N -1.091 107.891 108.800 0.303 0.000 2.440 96 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 96 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 96 G C 1.144 176.081 174.900 0.061 0.000 1.154 96 G CA 1.284 46.470 45.100 0.143 0.000 0.767 96 G HN 0.379 nan 8.290 nan 0.000 0.552 97 H N -0.052 119.031 119.070 0.021 0.000 2.428 97 H HA 0.142 4.698 4.556 -0.000 0.000 0.296 97 H C 2.679 177.981 175.328 -0.043 0.000 1.062 97 H CA 1.026 57.062 56.048 -0.020 0.000 1.350 97 H CB 0.053 29.785 29.762 -0.049 0.000 1.403 97 H HN 0.288 nan 8.280 nan 0.000 0.533 98 R N -1.048 119.487 120.500 0.058 0.000 2.275 98 R HA 0.172 4.512 4.340 -0.000 0.000 0.199 98 R C -0.070 176.281 176.300 0.085 0.000 0.989 98 R CA 0.487 56.535 56.100 -0.086 0.000 1.016 98 R CB 0.529 30.523 30.300 -0.509 0.000 0.918 98 R HN 0.159 nan 8.270 nan 0.000 0.473 99 C N 0.532 119.932 119.300 0.166 0.000 3.354 99 C HA 0.334 4.794 4.460 -0.000 0.000 0.314 99 C C -2.142 172.904 174.990 0.094 0.000 1.019 99 C CA -1.677 57.439 59.018 0.163 0.000 1.293 99 C CB 0.955 28.856 27.740 0.268 0.000 1.747 99 C HN 0.166 nan 8.230 nan 0.000 0.580 100 P HA -0.015 nan 4.420 nan 0.000 0.218 100 P C 1.568 178.869 177.300 0.002 0.000 1.148 100 P CA 2.001 65.099 63.100 -0.004 0.000 0.822 100 P CB 0.214 31.899 31.700 -0.025 0.000 0.784 101 G N -0.342 108.463 108.800 0.009 0.000 2.394 101 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.214 101 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.214 101 G C 1.037 175.937 174.900 -0.001 0.000 1.176 101 G CA 0.851 45.952 45.100 0.001 0.000 0.786 101 G HN 0.393 nan 8.290 nan 0.000 0.533 102 A N -0.283 122.541 122.820 0.007 0.000 2.573 102 A HA 0.597 4.917 4.320 -0.000 0.000 0.269 102 A C 1.783 179.365 177.584 -0.004 0.000 0.901 102 A CA 0.919 52.947 52.037 -0.015 0.000 1.066 102 A CB -0.030 18.945 19.000 -0.042 0.000 1.221 102 A HN 0.422 nan 8.150 nan 0.000 0.483 103 G N 0.535 109.373 108.800 0.063 0.000 2.440 103 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 103 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 103 G C 0.908 175.821 174.900 0.022 0.000 1.154 103 G CA 1.612 46.800 45.100 0.147 0.000 0.767 103 G HN 0.469 nan 8.290 nan 0.000 0.552 104 D N -0.065 120.330 120.400 -0.009 0.000 2.149 104 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 104 D C 2.706 178.945 176.300 -0.101 0.000 0.990 104 D CA 0.802 54.778 54.000 -0.039 0.000 0.839 104 D CB -0.246 40.536 40.800 -0.030 0.000 0.948 104 D HN 0.219 nan 8.370 nan 0.000 0.460 105 V N 0.593 120.414 119.914 -0.155 0.000 2.261 105 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 105 V C 2.504 178.384 176.094 -0.357 0.000 1.047 105 V CA 1.283 63.415 62.300 -0.281 0.000 1.015 105 V CB -0.577 31.043 31.823 -0.339 0.000 0.642 105 V HN 0.249 nan 8.190 nan 0.000 0.446 106 L N -0.453 120.565 121.223 -0.340 0.000 1.990 106 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 106 L C 2.691 179.227 176.870 -0.557 0.000 1.072 106 L CA 2.384 56.991 54.840 -0.388 0.000 0.755 106 L CB -1.116 40.743 42.059 -0.333 0.000 0.889 106 L HN 0.489 nan 8.230 nan 0.000 0.432 107 H N 0.418 118.913 119.070 -0.959 0.000 2.352 107 H HA -0.214 4.342 4.556 0.000 0.000 0.299 107 H C 2.087 177.221 175.328 -0.324 0.000 1.097 107 H CA 2.368 57.910 56.048 -0.843 0.000 1.311 107 H CB 0.044 29.494 29.762 -0.520 0.000 1.377 107 H HN 0.332 nan 8.280 nan 0.000 0.504 108 N N 0.044 118.632 118.700 -0.188 0.000 2.084 108 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 108 N C 2.207 177.632 175.510 -0.142 0.000 1.030 108 N CA 1.885 54.854 53.050 -0.136 0.000 0.849 108 N CB -0.293 38.150 38.487 -0.075 0.000 1.012 108 N HN 0.105 nan 8.380 nan 0.000 0.423 109 V N 0.643 120.479 119.914 -0.129 0.000 2.332 109 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 109 V C 2.305 178.452 176.094 0.087 0.000 1.055 109 V CA 1.405 63.718 62.300 0.023 0.000 1.038 109 V CB -0.739 31.113 31.823 0.049 0.000 0.651 109 V HN 0.374 nan 8.190 nan 0.000 0.450 110 L N 0.154 121.392 121.223 0.026 0.000 2.046 110 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 110 L C 2.505 179.253 176.870 -0.203 0.000 1.077 110 L CA 2.365 57.123 54.840 -0.137 0.000 0.747 110 L CB -0.888 41.071 42.059 -0.168 0.000 0.896 110 L HN 0.439 nan 8.230 nan 0.000 0.432 111 Q N -1.173 118.475 119.800 -0.253 0.000 2.124 111 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 111 Q C 2.162 178.087 176.000 -0.126 0.000 0.977 111 Q CA 2.086 57.755 55.803 -0.223 0.000 0.850 111 Q CB -0.139 28.442 28.738 -0.262 0.000 0.901 111 Q HN 0.577 nan 8.270 nan 0.000 0.429 112 M N -0.080 119.475 119.600 -0.075 0.000 2.159 112 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 112 M C 2.065 178.355 176.300 -0.017 0.000 1.063 112 M CA 1.134 56.422 55.300 -0.020 0.000 1.110 112 M CB -0.182 32.434 32.600 0.028 0.000 1.374 112 M HN 0.313 nan 8.290 nan 0.000 0.411 113 L N -0.081 121.123 121.223 -0.032 0.000 2.093 113 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 113 L C 2.354 179.156 176.870 -0.113 0.000 1.085 113 L CA 1.073 55.883 54.840 -0.050 0.000 0.755 113 L CB -0.502 41.512 42.059 -0.075 0.000 0.904 113 L HN 0.293 nan 8.230 nan 0.000 0.435 114 I N -0.063 120.411 120.570 -0.160 0.000 2.179 114 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 114 I C 2.435 178.504 176.117 -0.080 0.000 1.088 114 I CA 1.529 62.733 61.300 -0.161 0.000 1.357 114 I CB -0.165 37.726 38.000 -0.182 0.000 1.051 114 I HN 0.160 nan 8.210 nan 0.000 0.409 115 I N 0.477 121.009 120.570 -0.062 0.000 2.179 115 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 115 I C 2.592 178.726 176.117 0.028 0.000 1.088 115 I CA 1.528 62.820 61.300 -0.013 0.000 1.357 115 I CB -0.415 37.574 38.000 -0.018 0.000 1.051 115 I HN 0.283 nan 8.210 nan 0.000 0.409 116 E N 0.702 120.907 120.200 0.007 0.000 2.267 116 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 116 E C 2.110 178.716 176.600 0.011 0.000 0.998 116 E CA 1.548 57.957 56.400 0.015 0.000 0.830 116 E CB 0.109 29.820 29.700 0.017 0.000 0.751 116 E HN 0.565 nan 8.360 nan 0.000 0.491 117 S N -1.227 114.474 115.700 0.001 0.000 2.456 117 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 117 S C 1.799 176.413 174.600 0.024 0.000 1.035 117 S CA 0.561 58.757 58.200 -0.008 0.000 0.940 117 S CB -0.321 62.846 63.200 -0.054 0.000 0.799 117 S HN 0.360 nan 8.310 nan 0.000 0.508 118 H N 3.077 122.113 119.070 -0.057 0.000 2.518 118 H HA 0.120 4.676 4.556 0.000 0.000 0.292 118 H C 0.863 176.171 175.328 -0.032 0.000 1.068 118 H CA 0.874 56.894 56.048 -0.046 0.000 1.275 118 H CB -0.162 29.573 29.762 -0.045 0.000 1.375 118 H HN 0.652 nan 8.280 nan 0.000 0.563 119 S N 0.000 115.686 115.700 -0.024 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 119 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517