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 1mbx_1_D DATA FIRST_RESID 21 DATA SEQUENCE ALKPPSMYKV ILVNDDYTPM EFVIDVLQKF FSYDVERATQ LMLAVHYQGK DATA SEQUENCE AICGVFTAEV AETKVAMVNK YARENEHPLL CTLEKA 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.591 177.584 0.012 0.000 1.274 21 A CA 0.000 52.043 52.037 0.010 0.000 0.836 21 A CB 0.000 19.005 19.000 0.009 0.000 0.831 22 L N 1.195 122.424 121.223 0.012 0.000 2.349 22 L HA 0.608 4.948 4.340 0.000 0.000 0.278 22 L C -0.681 176.197 176.870 0.015 0.000 0.996 22 L CA -0.444 54.404 54.840 0.014 0.000 0.825 22 L CB 1.918 43.984 42.059 0.013 0.000 1.243 22 L HN 0.130 nan 8.230 nan 0.000 0.412 23 K N 2.884 123.294 120.400 0.018 0.000 2.422 23 K HA 0.623 4.943 4.320 0.000 0.000 0.251 23 K C -2.390 174.225 176.600 0.025 0.000 0.933 23 K CA -1.704 54.595 56.287 0.019 0.000 0.798 23 K CB 2.237 34.747 32.500 0.017 0.000 1.238 23 K HN 0.291 nan 8.250 nan 0.000 0.428 24 P HA 0.073 nan 4.420 nan 0.000 0.270 24 P C -2.454 174.873 177.300 0.046 0.000 1.227 24 P CA -0.736 62.383 63.100 0.033 0.000 0.788 24 P CB -0.169 31.549 31.700 0.030 0.000 0.926 25 P HA 0.159 nan 4.420 nan 0.000 0.281 25 P C -0.713 176.651 177.300 0.107 0.000 1.249 25 P CA -0.448 62.706 63.100 0.089 0.000 0.810 25 P CB 0.964 32.718 31.700 0.090 0.000 1.008 26 S N 1.606 117.391 115.700 0.142 0.000 2.693 26 S HA 0.523 4.993 4.470 0.000 0.000 0.276 26 S C 0.639 175.362 174.600 0.204 0.000 1.192 26 S CA -0.820 57.442 58.200 0.103 0.000 0.994 26 S CB 0.330 63.525 63.200 -0.010 0.000 1.012 26 S HN 0.274 nan 8.310 nan 0.000 0.550 27 M N 1.264 120.934 119.600 0.117 0.000 2.228 27 M HA 0.395 4.875 4.480 0.000 0.000 0.326 27 M C -1.191 175.210 176.300 0.168 0.000 1.122 27 M CA 0.031 55.435 55.300 0.174 0.000 1.161 27 M CB -0.283 32.359 32.600 0.070 0.000 1.437 27 M HN 0.773 nan 8.290 nan 0.000 0.465 28 Y N -0.039 120.308 120.300 0.079 0.000 2.492 28 Y HA 0.387 4.937 4.550 0.000 0.000 0.346 28 Y C -0.160 175.803 175.900 0.105 0.000 0.997 28 Y CA -0.966 57.187 58.100 0.089 0.000 1.025 28 Y CB 1.625 40.151 38.460 0.110 0.000 1.263 28 Y HN 0.498 nan 8.280 nan 0.000 0.454 29 K N 1.736 122.250 120.400 0.190 0.000 2.144 29 K HA 0.615 4.935 4.320 0.000 0.000 0.270 29 K C -1.106 175.636 176.600 0.237 0.000 1.005 29 K CA -0.709 55.668 56.287 0.150 0.000 0.932 29 K CB 1.260 33.799 32.500 0.065 0.000 1.021 29 K HN 0.284 nan 8.250 nan 0.000 0.462 30 V N 4.580 124.653 119.914 0.265 0.000 2.417 30 V HA 0.397 4.517 4.120 0.000 0.000 0.291 30 V C -0.252 175.921 176.094 0.132 0.000 1.024 30 V CA -0.708 61.758 62.300 0.278 0.000 0.861 30 V CB 1.044 33.154 31.823 0.480 0.000 0.985 30 V HN 0.599 nan 8.190 nan 0.000 0.436 31 I N 5.111 125.741 120.570 0.100 0.000 2.569 31 I HA 0.447 4.617 4.170 0.000 0.000 0.296 31 I C -1.018 175.119 176.117 0.034 0.000 1.028 31 I CA -0.852 60.472 61.300 0.040 0.000 1.082 31 I CB 2.109 40.139 38.000 0.049 0.000 1.264 31 I HN 0.325 nan 8.210 nan 0.000 0.429 32 L N 6.527 127.749 121.223 -0.001 0.000 2.296 32 L HA 0.528 4.868 4.340 0.000 0.000 0.286 32 L C -0.384 176.506 176.870 0.033 0.000 1.023 32 L CA -0.405 54.450 54.840 0.024 0.000 0.812 32 L CB 1.647 43.705 42.059 -0.002 0.000 1.223 32 L HN 0.231 nan 8.230 nan 0.000 0.421 33 V N 4.041 123.986 119.914 0.051 0.000 2.532 33 V HA 0.412 4.532 4.120 0.000 0.000 0.295 33 V C 0.190 176.316 176.094 0.052 0.000 1.041 33 V CA -0.952 61.375 62.300 0.046 0.000 0.926 33 V CB 1.879 33.732 31.823 0.050 0.000 0.992 33 V HN 0.818 nan 8.190 nan 0.000 0.457 34 N N 2.685 121.407 118.700 0.037 0.000 2.503 34 N HA 0.366 5.106 4.740 0.000 0.000 0.267 34 N C -0.826 174.714 175.510 0.049 0.000 1.214 34 N CA -0.036 53.035 53.050 0.035 0.000 0.959 34 N CB 0.869 39.357 38.487 0.000 0.000 1.142 34 N HN 0.968 nan 8.380 nan 0.000 0.455 35 D N -1.123 119.314 120.400 0.061 0.000 2.615 35 D HA 0.296 4.936 4.640 0.000 0.000 0.267 35 D C -0.833 175.495 176.300 0.047 0.000 1.236 35 D CA -0.606 53.449 54.000 0.091 0.000 0.839 35 D CB 0.571 41.468 40.800 0.162 0.000 1.380 35 D HN 0.242 nan 8.370 nan 0.000 0.433 36 D N -0.848 119.548 120.400 -0.006 0.000 2.339 36 D HA 0.064 4.704 4.640 0.000 0.000 0.217 36 D C 0.395 176.430 176.300 -0.442 0.000 1.050 36 D CA 0.598 54.445 54.000 -0.254 0.000 0.856 36 D CB 0.146 40.709 40.800 -0.394 0.000 0.922 36 D HN 0.406 nan 8.370 nan 0.000 0.518 37 Y N 0.573 120.876 120.300 0.004 0.000 2.464 37 Y HA 0.099 4.649 4.550 0.000 0.000 0.288 37 Y C 1.275 177.156 175.900 -0.033 0.000 1.133 37 Y CA 0.091 58.191 58.100 -0.001 0.000 1.223 37 Y CB -0.525 37.944 38.460 0.016 0.000 1.187 37 Y HN -0.289 nan 8.280 nan 0.000 0.539 38 T N 4.949 119.573 114.554 0.116 0.000 2.822 38 T HA 0.043 4.393 4.350 0.000 0.000 0.288 38 T C -2.340 172.304 174.700 -0.094 0.000 0.991 38 T CA -0.771 61.286 62.100 -0.072 0.000 1.176 38 T CB 0.121 69.001 68.868 0.020 0.000 0.951 38 T HN -0.054 nan 8.240 nan 0.000 0.526 39 P HA 0.110 nan 4.420 nan 0.000 0.269 39 P C 1.157 178.458 177.300 0.002 0.000 1.215 39 P CA -0.452 62.604 63.100 -0.074 0.000 0.780 39 P CB 0.500 32.158 31.700 -0.070 0.000 0.898 40 M N 2.154 121.757 119.600 0.004 0.000 2.065 40 M HA -0.236 4.244 4.480 0.000 0.000 0.259 40 M C 1.670 178.000 176.300 0.051 0.000 1.069 40 M CA 2.017 57.324 55.300 0.011 0.000 1.110 40 M CB -0.384 32.203 32.600 -0.021 0.000 1.328 40 M HN 0.433 nan 8.290 nan 0.000 0.405 41 E N -0.864 119.377 120.200 0.068 0.000 2.204 41 E HA -0.240 4.110 4.350 0.000 0.000 0.195 41 E C 1.847 178.534 176.600 0.145 0.000 0.990 41 E CA 1.301 57.756 56.400 0.092 0.000 0.821 41 E CB -0.925 28.833 29.700 0.097 0.000 0.750 41 E HN 0.595 nan 8.360 nan 0.000 0.477 42 F N 2.072 122.027 119.950 0.009 0.000 2.186 42 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 42 F C 2.113 177.980 175.800 0.110 0.000 1.090 42 F CA 0.893 58.924 58.000 0.052 0.000 1.307 42 F CB 0.027 38.966 39.000 -0.102 0.000 1.019 42 F HN -0.175 nan 8.300 nan 0.000 0.489 43 V N 0.525 120.522 119.914 0.138 0.000 2.358 43 V HA -0.303 3.817 4.120 0.000 0.000 0.246 43 V C 2.406 178.524 176.094 0.041 0.000 1.047 43 V CA 2.042 64.394 62.300 0.086 0.000 1.035 43 V CB -0.606 31.269 31.823 0.088 0.000 0.658 43 V HN 0.310 nan 8.190 nan 0.000 0.452 44 I N 0.457 121.050 120.570 0.038 0.000 2.226 44 I HA -0.237 3.933 4.170 0.000 0.000 0.245 44 I C 2.406 178.545 176.117 0.037 0.000 1.100 44 I CA 1.953 63.276 61.300 0.039 0.000 1.374 44 I CB -0.438 37.581 38.000 0.033 0.000 1.057 44 I HN 0.393 nan 8.210 nan 0.000 0.413 45 D N 0.898 121.296 120.400 -0.004 0.000 2.092 45 D HA -0.173 4.467 4.640 0.000 0.000 0.193 45 D C 2.183 178.458 176.300 -0.042 0.000 0.994 45 D CA 1.520 55.501 54.000 -0.032 0.000 0.828 45 D CB -0.107 40.667 40.800 -0.044 0.000 0.963 45 D HN 0.067 nan 8.370 nan 0.000 0.450 46 V N 0.415 120.289 119.914 -0.067 0.000 2.287 46 V HA -0.247 3.873 4.120 0.000 0.000 0.248 46 V C 2.731 179.033 176.094 0.346 0.000 1.053 46 V CA 1.569 63.963 62.300 0.157 0.000 1.027 46 V CB -0.526 31.365 31.823 0.113 0.000 0.646 46 V HN 0.321 nan 8.190 nan 0.000 0.447 47 L N -0.762 120.642 121.223 0.303 0.000 2.131 47 L HA -0.205 4.135 4.340 0.000 0.000 0.210 47 L C 2.681 179.798 176.870 0.413 0.000 1.092 47 L CA 1.488 56.609 54.840 0.469 0.000 0.759 47 L CB -0.530 41.701 42.059 0.287 0.000 0.903 47 L HN 0.404 nan 8.230 nan 0.000 0.435 48 Q N -0.142 119.776 119.800 0.197 0.000 2.062 48 Q HA -0.218 4.122 4.340 0.000 0.000 0.196 48 Q C 2.195 178.163 176.000 -0.054 0.000 0.967 48 Q CA 1.245 57.106 55.803 0.096 0.000 0.832 48 Q CB -0.046 28.715 28.738 0.039 0.000 0.899 48 Q HN 0.390 nan 8.270 nan 0.000 0.442 49 K N 0.112 120.396 120.400 -0.193 0.000 2.097 49 K HA -0.097 4.223 4.320 0.000 0.000 0.205 49 K C 1.290 177.428 176.600 -0.770 0.000 1.050 49 K CA 1.146 57.110 56.287 -0.539 0.000 0.938 49 K CB 0.117 32.120 32.500 -0.828 0.000 0.718 49 K HN 0.043 nan 8.250 nan 0.000 0.442 50 F N -1.436 118.345 119.950 -0.281 0.000 2.731 50 F HA 0.215 4.742 4.527 0.000 0.000 0.298 50 F C 0.619 175.912 175.800 -0.846 0.000 1.106 50 F CA -0.094 57.565 58.000 -0.568 0.000 1.329 50 F CB 0.623 39.206 39.000 -0.695 0.000 1.100 50 F HN -0.080 nan 8.300 nan 0.000 0.592 51 F N -1.386 118.588 119.950 0.041 0.000 2.798 51 F HA 0.229 4.756 4.527 0.000 0.000 0.328 51 F C 1.158 176.789 175.800 -0.281 0.000 1.098 51 F CA -0.352 57.613 58.000 -0.057 0.000 1.172 51 F CB -0.086 38.957 39.000 0.072 0.000 1.072 51 F HN -0.248 nan 8.300 nan 0.000 0.555 52 S N -0.082 115.570 115.700 -0.081 0.000 3.561 52 S HA -0.255 4.215 4.470 0.000 0.000 0.318 52 S C -0.196 174.344 174.600 -0.099 0.000 1.181 52 S CA 0.297 58.431 58.200 -0.110 0.000 0.916 52 S CB -2.233 60.893 63.200 -0.124 0.000 0.966 52 S HN 0.346 nan 8.310 nan 0.000 0.550 53 Y N 2.480 122.842 120.300 0.103 0.000 2.326 53 Y HA 0.387 4.937 4.550 0.000 0.000 0.333 53 Y C 1.019 176.944 175.900 0.041 0.000 1.240 53 Y CA -0.839 57.306 58.100 0.076 0.000 1.365 53 Y CB 0.506 39.018 38.460 0.085 0.000 1.289 53 Y HN 0.358 nan 8.280 nan 0.000 0.548 54 D N -1.045 119.490 120.400 0.226 0.000 2.383 54 D HA 0.114 4.754 4.640 0.000 0.000 0.248 54 D C 0.904 177.267 176.300 0.105 0.000 1.170 54 D CA -0.468 53.603 54.000 0.119 0.000 0.977 54 D CB 0.373 41.223 40.800 0.084 0.000 1.120 54 D HN 0.245 nan 8.370 nan 0.000 0.481 55 V N 0.327 120.279 119.914 0.063 0.000 2.324 55 V HA -0.278 3.842 4.120 0.000 0.000 0.250 55 V C 2.128 178.240 176.094 0.030 0.000 1.060 55 V CA 2.196 64.523 62.300 0.045 0.000 1.042 55 V CB -1.020 30.821 31.823 0.030 0.000 0.650 55 V HN 0.498 nan 8.190 nan 0.000 0.450 56 E N 0.196 120.413 120.200 0.028 0.000 2.031 56 E HA -0.211 4.139 4.350 0.000 0.000 0.193 56 E C 2.366 178.960 176.600 -0.011 0.000 0.994 56 E CA 1.320 57.727 56.400 0.011 0.000 0.800 56 E CB -0.405 29.305 29.700 0.016 0.000 0.752 56 E HN 0.374 nan 8.360 nan 0.000 0.447 57 R N 0.599 121.096 120.500 -0.006 0.000 2.115 57 R HA 0.056 4.396 4.340 0.000 0.000 0.230 57 R C 1.929 178.109 176.300 -0.200 0.000 1.111 57 R CA 1.427 57.475 56.100 -0.086 0.000 0.976 57 R CB -0.689 29.606 30.300 -0.009 0.000 0.870 57 R HN 0.199 nan 8.270 nan 0.000 0.445 58 A N -0.991 121.776 122.820 -0.088 0.000 1.902 58 A HA -0.122 4.198 4.320 0.000 0.000 0.217 58 A C 2.166 179.707 177.584 -0.072 0.000 1.181 58 A CA 2.018 54.006 52.037 -0.082 0.000 0.623 58 A CB -0.967 18.065 19.000 0.054 0.000 0.818 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 T N -0.094 114.437 114.554 -0.039 0.000 2.746 59 T HA -0.165 4.185 4.350 0.000 0.000 0.267 59 T C 2.092 176.770 174.700 -0.036 0.000 1.039 59 T CA 1.683 63.767 62.100 -0.027 0.000 1.142 59 T CB -0.240 68.621 68.868 -0.012 0.000 0.866 59 T HN 0.592 nan 8.240 nan 0.000 0.444 60 Q N -0.004 119.764 119.800 -0.052 0.000 2.050 60 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 60 Q C 2.266 178.230 176.000 -0.060 0.000 0.980 60 Q CA 0.980 56.756 55.803 -0.045 0.000 0.840 60 Q CB -0.244 28.458 28.738 -0.059 0.000 0.898 60 Q HN 0.278 nan 8.270 nan 0.000 0.424 61 L N 0.647 121.787 121.223 -0.137 0.000 2.083 61 L HA -0.179 4.161 4.340 0.000 0.000 0.209 61 L C 2.199 179.030 176.870 -0.066 0.000 1.083 61 L CA 1.566 56.318 54.840 -0.148 0.000 0.752 61 L CB -0.997 40.889 42.059 -0.288 0.000 0.899 61 L HN 0.423 nan 8.230 nan 0.000 0.433 62 M N -1.211 118.358 119.600 -0.051 0.000 2.159 62 M HA -0.208 4.272 4.480 0.000 0.000 0.263 62 M C 2.192 178.500 176.300 0.013 0.000 1.063 62 M CA 1.779 57.070 55.300 -0.014 0.000 1.110 62 M CB -0.505 32.086 32.600 -0.015 0.000 1.374 62 M HN 0.234 nan 8.290 nan 0.000 0.411 63 L N 0.020 121.260 121.223 0.028 0.000 2.156 63 L HA -0.114 4.226 4.340 0.000 0.000 0.208 63 L C 2.674 179.666 176.870 0.204 0.000 1.095 63 L CA 0.940 55.842 54.840 0.103 0.000 0.770 63 L CB -0.870 41.279 42.059 0.150 0.000 0.914 63 L HN 0.345 nan 8.230 nan 0.000 0.439 64 A N -0.364 122.532 122.820 0.126 0.000 1.930 64 A HA -0.125 4.195 4.320 0.000 0.000 0.217 64 A C 2.319 179.955 177.584 0.088 0.000 1.175 64 A CA 1.437 53.545 52.037 0.119 0.000 0.627 64 A CB -0.695 18.328 19.000 0.038 0.000 0.815 64 A HN 0.173 nan 8.150 nan 0.000 0.443 65 V N -0.206 119.739 119.914 0.052 0.000 2.332 65 V HA -0.314 3.806 4.120 0.000 0.000 0.248 65 V C 2.496 178.611 176.094 0.034 0.000 1.055 65 V CA 2.588 64.909 62.300 0.035 0.000 1.038 65 V CB -1.025 30.816 31.823 0.030 0.000 0.651 65 V HN 0.895 nan 8.190 nan 0.000 0.450 66 H N -1.004 118.016 119.070 -0.083 0.000 2.321 66 H HA -0.197 4.359 4.556 0.000 0.000 0.300 66 H C 2.079 177.262 175.328 -0.242 0.000 1.087 66 H CA 2.303 58.231 56.048 -0.199 0.000 1.319 66 H CB -0.233 29.336 29.762 -0.323 0.000 1.379 66 H HN 0.464 nan 8.280 nan 0.000 0.501 67 Y N 0.309 120.574 120.300 -0.057 0.000 2.314 67 Y HA 0.012 4.562 4.550 0.000 0.000 0.294 67 Y C 2.392 178.241 175.900 -0.085 0.000 1.119 67 Y CA 1.165 59.198 58.100 -0.112 0.000 1.179 67 Y CB 0.073 38.536 38.460 0.006 0.000 1.025 67 Y HN 0.376 nan 8.280 nan 0.000 0.541 68 Q N -1.330 118.531 119.800 0.101 0.000 2.408 68 Q HA 0.218 4.558 4.340 0.000 0.000 0.205 68 Q C 1.659 177.665 176.000 0.011 0.000 0.919 68 Q CA 0.619 56.451 55.803 0.050 0.000 0.932 68 Q CB 0.552 29.317 28.738 0.045 0.000 1.058 68 Q HN 0.574 nan 8.270 nan 0.000 0.517 69 G N 2.003 110.797 108.800 -0.012 0.000 2.241 69 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 69 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 69 G C 0.135 175.037 174.900 0.003 0.000 0.998 69 G CA 0.609 45.699 45.100 -0.017 0.000 0.621 69 G HN 0.386 nan 8.290 nan 0.000 0.519 70 K N -1.648 118.758 120.400 0.010 0.000 2.711 70 K HA 0.792 5.112 4.320 0.000 0.000 0.294 70 K C -1.027 175.577 176.600 0.006 0.000 1.037 70 K CA -0.491 55.803 56.287 0.012 0.000 0.858 70 K CB 1.074 33.584 32.500 0.015 0.000 1.521 70 K HN 1.692 nan 8.250 nan 0.000 0.386 71 A N 1.193 124.010 122.820 -0.005 0.000 2.589 71 A HA 0.576 4.896 4.320 0.000 0.000 0.296 71 A C -1.364 176.198 177.584 -0.037 0.000 1.062 71 A CA -0.938 51.086 52.037 -0.022 0.000 0.686 71 A CB 1.009 19.987 19.000 -0.037 0.000 1.282 71 A HN 0.628 nan 8.150 nan 0.000 0.404 72 I N 1.622 122.171 120.570 -0.034 0.000 2.416 72 I HA 0.125 4.295 4.170 0.000 0.000 0.288 72 I C 0.668 176.751 176.117 -0.058 0.000 1.051 72 I CA -0.358 60.925 61.300 -0.029 0.000 1.375 72 I CB 1.174 39.167 38.000 -0.013 0.000 1.407 72 I HN 0.748 nan 8.210 nan 0.000 0.516 73 C N 4.417 123.650 119.300 -0.111 0.000 2.590 73 C HA 0.446 4.907 4.460 0.000 0.000 0.272 73 C C 1.094 176.119 174.990 0.058 0.000 1.338 73 C CA 0.021 58.916 59.018 -0.206 0.000 1.746 73 C CB -0.982 26.115 27.740 -1.072 0.000 2.020 73 C HN 0.980 nan 8.230 nan 0.000 0.531 74 G N -0.716 108.131 108.800 0.078 0.000 2.328 74 G HA2 0.463 4.423 3.960 0.000 0.000 0.295 74 G HA3 0.463 4.423 3.960 0.000 0.000 0.295 74 G C -2.022 172.691 174.900 -0.313 0.000 1.413 74 G CA -0.261 44.779 45.100 -0.101 0.000 0.817 74 G HN -0.070 nan 8.290 nan 0.000 0.546 75 V N 0.461 119.916 119.914 -0.764 0.000 2.531 75 V HA 0.845 4.965 4.120 0.000 0.000 0.301 75 V C -0.879 174.740 176.094 -0.792 0.000 1.034 75 V CA -0.464 61.551 62.300 -0.474 0.000 0.865 75 V CB 0.924 32.614 31.823 -0.222 0.000 0.995 75 V HN 0.651 nan 8.190 nan 0.000 0.424 76 F N 0.519 120.543 119.950 0.124 0.000 2.692 76 F HA 0.633 5.160 4.527 0.000 0.000 0.320 76 F C 0.729 176.601 175.800 0.120 0.000 1.123 76 F CA -0.936 57.126 58.000 0.105 0.000 0.961 76 F CB 1.545 40.604 39.000 0.098 0.000 1.383 76 F HN 0.526 nan 8.300 nan 0.000 0.483 77 T N -0.968 113.764 114.554 0.297 0.000 2.855 77 T HA 0.356 4.706 4.350 0.000 0.000 0.314 77 T C 1.106 175.916 174.700 0.183 0.000 1.077 77 T CA -0.069 62.151 62.100 0.201 0.000 1.095 77 T CB 1.077 70.021 68.868 0.127 0.000 0.987 77 T HN 0.809 nan 8.240 nan 0.000 0.546 78 A N 0.646 123.549 122.820 0.138 0.000 1.892 78 A HA -0.143 4.177 4.320 0.000 0.000 0.218 78 A C 2.342 179.832 177.584 -0.158 0.000 1.188 78 A CA 2.054 53.998 52.037 -0.155 0.000 0.631 78 A CB -1.199 17.697 19.000 -0.174 0.000 0.822 78 A HN 1.056 nan 8.150 nan 0.000 0.447 79 E N -0.411 119.754 120.200 -0.058 0.000 2.058 79 E HA -0.155 4.195 4.350 0.000 0.000 0.194 79 E C 1.910 178.476 176.600 -0.056 0.000 0.997 79 E CA 1.663 58.030 56.400 -0.055 0.000 0.801 79 E CB -0.131 29.555 29.700 -0.022 0.000 0.746 79 E HN 0.333 nan 8.360 nan 0.000 0.450 80 V N 1.031 120.933 119.914 -0.020 0.000 2.379 80 V HA -0.202 3.918 4.120 0.000 0.000 0.245 80 V C 2.417 178.434 176.094 -0.127 0.000 1.044 80 V CA 1.566 63.826 62.300 -0.067 0.000 1.036 80 V CB -0.594 31.220 31.823 -0.016 0.000 0.664 80 V HN 0.431 nan 8.190 nan 0.000 0.453 81 A N -0.302 122.511 122.820 -0.011 0.000 1.883 81 A HA -0.308 4.012 4.320 0.000 0.000 0.217 81 A C 2.286 179.839 177.584 -0.051 0.000 1.186 81 A CA 2.173 54.232 52.037 0.038 0.000 0.624 81 A CB -0.586 18.520 19.000 0.178 0.000 0.822 81 A HN 0.610 nan 8.150 nan 0.000 0.444 82 E N -0.851 119.285 120.200 -0.106 0.000 2.118 82 E HA -0.179 4.171 4.350 0.000 0.000 0.195 82 E C 1.943 178.487 176.600 -0.093 0.000 0.992 82 E CA 1.718 58.054 56.400 -0.107 0.000 0.804 82 E CB -0.130 29.492 29.700 -0.129 0.000 0.741 82 E HN 0.613 nan 8.360 nan 0.000 0.458 83 T N 0.828 115.317 114.554 -0.108 0.000 2.737 83 T HA -0.089 4.261 4.350 0.000 0.000 0.265 83 T C 1.753 176.364 174.700 -0.147 0.000 1.038 83 T CA 1.116 63.148 62.100 -0.113 0.000 1.144 83 T CB -0.086 68.715 68.868 -0.112 0.000 0.866 83 T HN 0.145 nan 8.240 nan 0.000 0.434 84 K N 0.662 120.941 120.400 -0.201 0.000 2.057 84 K HA -0.050 4.270 4.320 0.000 0.000 0.207 84 K C 2.347 178.843 176.600 -0.174 0.000 1.049 84 K CA 0.949 57.080 56.287 -0.261 0.000 0.931 84 K CB -0.487 31.785 32.500 -0.379 0.000 0.714 84 K HN 0.158 nan 8.250 nan 0.000 0.440 85 V N 1.377 121.247 119.914 -0.072 0.000 2.295 85 V HA -0.268 3.852 4.120 0.000 0.000 0.246 85 V C 2.383 178.434 176.094 -0.072 0.000 1.049 85 V CA 2.092 64.379 62.300 -0.021 0.000 1.024 85 V CB -0.679 31.153 31.823 0.016 0.000 0.648 85 V HN 0.362 nan 8.190 nan 0.000 0.447 86 A N -0.644 122.127 122.820 -0.082 0.000 1.933 86 A HA -0.226 4.094 4.320 0.000 0.000 0.218 86 A C 2.226 179.741 177.584 -0.115 0.000 1.175 86 A CA 2.183 54.175 52.037 -0.075 0.000 0.628 86 A CB -0.475 18.489 19.000 -0.059 0.000 0.814 86 A HN 0.512 nan 8.150 nan 0.000 0.444 87 M N -0.865 118.625 119.600 -0.183 0.000 2.117 87 M HA -0.122 4.358 4.480 0.000 0.000 0.262 87 M C 2.093 178.064 176.300 -0.549 0.000 1.065 87 M CA 1.351 56.487 55.300 -0.273 0.000 1.114 87 M CB -0.454 31.995 32.600 -0.251 0.000 1.361 87 M HN 0.236 nan 8.290 nan 0.000 0.408 88 V N 0.937 120.470 119.914 -0.635 0.000 2.295 88 V HA -0.262 3.858 4.120 0.000 0.000 0.246 88 V C 2.029 178.034 176.094 -0.148 0.000 1.049 88 V CA 1.773 63.721 62.300 -0.586 0.000 1.024 88 V CB -0.844 30.831 31.823 -0.247 0.000 0.648 88 V HN 0.475 nan 8.190 nan 0.000 0.447 89 N N 0.178 118.835 118.700 -0.071 0.000 2.223 89 N HA -0.181 4.559 4.740 0.000 0.000 0.185 89 N C 1.844 177.376 175.510 0.036 0.000 1.016 89 N CA 1.423 54.483 53.050 0.016 0.000 0.863 89 N CB -0.291 38.201 38.487 0.009 0.000 0.983 89 N HN 0.559 nan 8.380 nan 0.000 0.429 90 K N -0.165 120.243 120.400 0.013 0.000 2.062 90 K HA -0.150 4.170 4.320 0.000 0.000 0.205 90 K C 2.027 178.708 176.600 0.136 0.000 1.051 90 K CA 0.750 57.068 56.287 0.052 0.000 0.941 90 K CB -0.206 32.317 32.500 0.038 0.000 0.719 90 K HN 0.079 nan 8.250 nan 0.000 0.440 91 Y N 1.043 121.359 120.300 0.025 0.000 2.200 91 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 91 Y C 2.026 178.115 175.900 0.315 0.000 1.137 91 Y CA 1.394 59.600 58.100 0.177 0.000 1.163 91 Y CB -0.423 38.157 38.460 0.201 0.000 0.988 91 Y HN 0.188 nan 8.280 nan 0.000 0.518 92 A N 0.438 123.467 122.820 0.348 0.000 1.877 92 A HA -0.210 4.110 4.320 0.000 0.000 0.216 92 A C 2.374 179.969 177.584 0.019 0.000 1.186 92 A CA 1.845 54.067 52.037 0.308 0.000 0.620 92 A CB -0.829 18.358 19.000 0.312 0.000 0.822 92 A HN 0.512 nan 8.150 nan 0.000 0.443 93 R N -0.033 120.481 120.500 0.022 0.000 2.091 93 R HA -0.177 4.163 4.340 0.000 0.000 0.238 93 R C 1.988 178.232 176.300 -0.093 0.000 1.136 93 R CA 1.901 57.977 56.100 -0.041 0.000 0.959 93 R CB -0.302 29.991 30.300 -0.012 0.000 0.856 93 R HN 0.690 nan 8.270 nan 0.000 0.437 94 E N -0.275 119.884 120.200 -0.069 0.000 2.204 94 E HA -0.120 4.230 4.350 0.000 0.000 0.195 94 E C 0.855 177.337 176.600 -0.196 0.000 0.990 94 E CA 0.747 57.089 56.400 -0.097 0.000 0.821 94 E CB 0.009 29.688 29.700 -0.035 0.000 0.750 94 E HN 0.412 nan 8.360 nan 0.000 0.477 95 N N 0.923 119.437 118.700 -0.310 0.000 2.276 95 N HA 0.003 4.743 4.740 0.000 0.000 0.212 95 N C -0.758 174.277 175.510 -0.791 0.000 1.127 95 N CA 0.190 52.943 53.050 -0.496 0.000 0.834 95 N CB 0.611 38.780 38.487 -0.531 0.000 1.014 95 N HN 0.136 nan 8.380 nan 0.000 0.491 96 E N 0.674 120.568 120.200 -0.511 0.000 2.389 96 E HA -0.192 4.158 4.350 0.000 0.000 0.243 96 E C -0.863 175.416 176.600 -0.535 0.000 1.154 96 E CA 0.724 56.854 56.400 -0.451 0.000 0.723 96 E CB -1.147 28.329 29.700 -0.373 0.000 1.261 96 E HN 0.443 nan 8.360 nan 0.000 0.390 97 H N -0.856 118.044 119.070 -0.284 0.000 2.637 97 H HA 0.214 4.770 4.556 0.000 0.000 0.363 97 H C -1.911 173.348 175.328 -0.116 0.000 1.131 97 H CA -2.329 53.570 56.048 -0.248 0.000 1.183 97 H CB 1.473 30.959 29.762 -0.460 0.000 1.637 97 H HN -0.064 nan 8.280 nan 0.000 0.531 98 P HA 0.012 nan 4.420 nan 0.000 0.253 98 P C 0.209 177.572 177.300 0.105 0.000 1.508 98 P CA -0.376 62.753 63.100 0.048 0.000 0.883 98 P CB -0.073 31.625 31.700 -0.003 0.000 1.519 99 L N 1.344 122.663 121.223 0.161 0.000 2.562 99 L HA 0.091 4.431 4.340 0.000 0.000 0.271 99 L C -0.240 176.722 176.870 0.153 0.000 1.167 99 L CA -0.056 54.900 54.840 0.193 0.000 0.917 99 L CB -0.489 41.766 42.059 0.327 0.000 1.187 99 L HN -0.076 nan 8.230 nan 0.000 0.482 100 L N 6.897 128.190 121.223 0.117 0.000 2.282 100 L HA 0.434 4.774 4.340 0.000 0.000 0.288 100 L C -0.610 176.315 176.870 0.092 0.000 1.033 100 L CA 0.072 54.967 54.840 0.091 0.000 0.807 100 L CB 1.206 43.307 42.059 0.070 0.000 1.209 100 L HN 0.832 nan 8.230 nan 0.000 0.423 101 C N 4.558 123.910 119.300 0.088 0.000 2.355 101 C HA 0.946 5.406 4.460 0.000 0.000 0.332 101 C C 0.311 175.350 174.990 0.082 0.000 1.255 101 C CA 0.350 59.426 59.018 0.096 0.000 1.792 101 C CB 0.446 28.254 27.740 0.113 0.000 2.300 101 C HN 1.029 nan 8.230 nan 0.000 0.515 102 T N 3.511 118.119 114.554 0.090 0.000 2.838 102 T HA 0.810 5.160 4.350 0.000 0.000 0.292 102 T C -0.990 173.781 174.700 0.119 0.000 1.113 102 T CA -0.734 61.419 62.100 0.088 0.000 1.008 102 T CB 1.413 70.327 68.868 0.076 0.000 1.259 102 T HN 0.968 nan 8.240 nan 0.000 0.520 103 L N -1.863 119.442 121.223 0.135 0.000 2.350 103 L HA 0.983 5.324 4.340 0.000 0.000 0.260 103 L C -0.588 176.428 176.870 0.243 0.000 1.015 103 L CA -1.156 53.810 54.840 0.210 0.000 0.821 103 L CB 1.368 43.555 42.059 0.214 0.000 1.370 103 L HN 1.122 nan 8.230 nan 0.000 0.416 104 E N 0.366 120.734 120.200 0.279 0.000 2.363 104 E HA 0.345 4.695 4.350 0.000 0.000 0.281 104 E C -1.373 175.165 176.600 -0.103 0.000 0.953 104 E CA -0.822 55.653 56.400 0.126 0.000 0.778 104 E CB 2.030 31.766 29.700 0.061 0.000 1.220 104 E HN 0.704 nan 8.360 nan 0.000 0.431 105 K N 1.709 121.875 120.400 -0.391 0.000 2.484 105 K HA 0.174 4.494 4.320 0.000 0.000 0.280 105 K C 0.167 176.579 176.600 -0.312 0.000 1.013 105 K CA 0.385 56.266 56.287 -0.678 0.000 1.029 105 K CB 0.721 32.931 32.500 -0.482 0.000 0.902 105 K HN 0.521 nan 8.250 nan 0.000 0.481 106 A N 0.000 122.660 122.820 -0.267 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 106 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486