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 1dsx_1_H DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFEVQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.634 176.600 0.057 0.000 1.382 33 E CA 0.000 56.430 56.400 0.050 0.000 0.976 33 E CB 0.000 29.723 29.700 0.038 0.000 0.812 34 R N 0.195 120.738 120.500 0.073 0.000 2.854 34 R HA 0.773 5.113 4.340 -0.000 0.000 0.271 34 R C -0.731 175.641 176.300 0.121 0.000 0.994 34 R CA -0.883 55.269 56.100 0.086 0.000 0.945 34 R CB 2.828 33.178 30.300 0.084 0.000 1.194 34 R HN -0.163 nan 8.270 nan 0.000 0.476 35 V N 2.071 122.069 119.914 0.141 0.000 2.680 35 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 35 V C -0.670 175.563 176.094 0.231 0.000 1.052 35 V CA -0.731 61.700 62.300 0.220 0.000 0.908 35 V CB 2.363 34.323 31.823 0.228 0.000 1.001 35 V HN 0.417 nan 8.190 nan 0.000 0.431 36 V N 6.608 126.687 119.914 0.275 0.000 2.394 36 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 36 V C -0.159 176.125 176.094 0.316 0.000 1.031 36 V CA -0.342 62.101 62.300 0.240 0.000 0.881 36 V CB 1.423 33.344 31.823 0.164 0.000 0.982 36 V HN 0.607 nan 8.190 nan 0.000 0.451 37 I N 4.589 125.332 120.570 0.287 0.000 2.355 37 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 37 I C -0.216 176.037 176.117 0.228 0.000 0.999 37 I CA -0.417 61.047 61.300 0.273 0.000 1.163 37 I CB 1.573 39.636 38.000 0.105 0.000 1.316 37 I HN 0.522 nan 8.210 nan 0.000 0.454 38 N N 8.474 127.315 118.700 0.234 0.000 2.527 38 N HA 0.278 5.018 4.740 -0.000 0.000 0.236 38 N C -0.887 174.677 175.510 0.090 0.000 0.999 38 N CA -0.457 52.720 53.050 0.211 0.000 0.935 38 N CB 0.794 39.453 38.487 0.286 0.000 1.132 38 N HN 0.363 nan 8.380 nan 0.000 0.511 39 I N 2.720 123.326 120.570 0.059 0.000 2.287 39 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 39 I C 0.535 176.660 176.117 0.014 0.000 1.069 39 I CA -0.200 61.064 61.300 -0.060 0.000 1.237 39 I CB -0.452 37.502 38.000 -0.077 0.000 1.418 39 I HN 0.519 nan 8.210 nan 0.000 0.481 40 S N 5.026 120.665 115.700 -0.101 0.000 3.486 40 S HA -0.212 4.258 4.470 -0.000 0.000 0.371 40 S C 1.383 176.109 174.600 0.208 0.000 1.001 40 S CA 1.014 59.292 58.200 0.130 0.000 1.164 40 S CB -1.174 62.075 63.200 0.082 0.000 0.911 40 S HN 1.244 nan 8.310 nan 0.000 0.472 41 G N -0.793 108.164 108.800 0.261 0.000 2.213 41 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.236 41 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.236 41 G C -0.067 174.900 174.900 0.111 0.000 0.991 41 G CA 0.081 45.288 45.100 0.178 0.000 0.629 41 G HN 0.660 nan 8.290 nan 0.000 0.517 42 L N 1.559 122.849 121.223 0.113 0.000 2.257 42 L HA 0.584 4.924 4.340 -0.000 0.000 0.290 42 L C 0.516 177.391 176.870 0.009 0.000 1.044 42 L CA -0.725 54.135 54.840 0.034 0.000 0.810 42 L CB 0.860 42.970 42.059 0.084 0.000 1.193 42 L HN 0.182 nan 8.230 nan 0.000 0.425 43 R N 3.929 124.366 120.500 -0.106 0.000 2.297 43 R HA 0.477 4.817 4.340 -0.000 0.000 0.308 43 R C -1.380 174.790 176.300 -0.217 0.000 1.029 43 R CA -0.232 55.846 56.100 -0.037 0.000 0.929 43 R CB 1.132 31.431 30.300 -0.000 0.000 1.046 43 R HN 0.312 nan 8.270 nan 0.000 0.461 44 F N 0.957 120.949 119.950 0.070 0.000 2.508 44 F HA 0.348 4.875 4.527 0.000 0.000 0.325 44 F C 0.188 176.057 175.800 0.116 0.000 1.090 44 F CA -0.729 57.343 58.000 0.120 0.000 0.945 44 F CB 2.001 41.129 39.000 0.213 0.000 1.156 44 F HN 0.290 nan 8.300 nan 0.000 0.463 45 E N 2.498 122.855 120.200 0.262 0.000 2.185 45 E HA 0.565 4.914 4.350 -0.000 0.000 0.261 45 E C -1.388 175.314 176.600 0.170 0.000 0.879 45 E CA -0.661 55.850 56.400 0.186 0.000 0.756 45 E CB 2.473 32.247 29.700 0.122 0.000 1.152 45 E HN 0.283 nan 8.360 nan 0.000 0.416 46 V N 2.619 122.621 119.914 0.146 0.000 2.628 46 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 46 V C 0.130 176.261 176.094 0.061 0.000 1.045 46 V CA -1.184 61.171 62.300 0.092 0.000 0.905 46 V CB 1.838 33.684 31.823 0.039 0.000 0.997 46 V HN 0.598 nan 8.190 nan 0.000 0.436 47 Q N 2.479 122.305 119.800 0.043 0.000 2.337 47 Q HA 0.265 4.605 4.340 -0.000 0.000 0.270 47 Q C 1.003 177.014 176.000 0.019 0.000 1.002 47 Q CA -0.082 55.744 55.803 0.037 0.000 0.888 47 Q CB 1.401 30.159 28.738 0.034 0.000 1.222 47 Q HN 0.625 nan 8.270 nan 0.000 0.400 48 L N 2.100 123.340 121.223 0.028 0.000 2.042 48 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 48 L C 2.298 179.174 176.870 0.011 0.000 1.076 48 L CA 1.463 56.314 54.840 0.019 0.000 0.749 48 L CB -0.412 41.668 42.059 0.036 0.000 0.893 48 L HN 0.609 nan 8.230 nan 0.000 0.432 49 K N -0.460 119.951 120.400 0.018 0.000 2.063 49 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 49 K C 2.130 178.746 176.600 0.027 0.000 1.048 49 K CA 1.912 58.209 56.287 0.017 0.000 0.928 49 K CB -0.207 32.301 32.500 0.013 0.000 0.713 49 K HN 0.329 nan 8.250 nan 0.000 0.442 50 T N 1.890 116.466 114.554 0.037 0.000 2.674 50 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 50 T C 1.842 176.628 174.700 0.143 0.000 1.039 50 T CA 1.024 63.175 62.100 0.086 0.000 1.150 50 T CB -0.179 68.731 68.868 0.071 0.000 0.864 50 T HN 0.127 nan 8.240 nan 0.000 0.427 51 L N 0.829 122.048 121.223 -0.007 0.000 2.079 51 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 51 L C 2.924 179.855 176.870 0.101 0.000 1.081 51 L CA 1.119 55.906 54.840 -0.088 0.000 0.752 51 L CB -0.620 41.304 42.059 -0.225 0.000 0.896 51 L HN 0.257 nan 8.230 nan 0.000 0.433 52 A N -0.758 122.100 122.820 0.063 0.000 2.121 52 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 52 A C 2.087 179.689 177.584 0.031 0.000 1.154 52 A CA 0.922 52.987 52.037 0.048 0.000 0.679 52 A CB -0.306 18.704 19.000 0.018 0.000 0.795 52 A HN 0.499 nan 8.150 nan 0.000 0.458 53 Q N -1.665 118.145 119.800 0.016 0.000 2.472 53 Q HA 0.034 4.374 4.340 -0.000 0.000 0.208 53 Q C -0.722 175.035 176.000 -0.405 0.000 0.958 53 Q CA 0.465 56.143 55.803 -0.208 0.000 0.932 53 Q CB 0.041 28.588 28.738 -0.317 0.000 1.007 53 Q HN 0.722 nan 8.270 nan 0.000 0.508 54 F N 0.296 120.301 119.950 0.091 0.000 2.523 54 F HA 0.271 4.798 4.527 -0.000 0.000 0.322 54 F C -1.821 174.042 175.800 0.105 0.000 1.361 54 F CA -2.215 55.864 58.000 0.131 0.000 1.151 54 F CB 1.298 40.475 39.000 0.296 0.000 1.391 54 F HN -0.076 nan 8.300 nan 0.000 0.566 55 P HA -0.170 nan 4.420 nan 0.000 0.230 55 P C 1.109 178.473 177.300 0.106 0.000 1.158 55 P CA 1.180 64.345 63.100 0.108 0.000 0.769 55 P CB 0.285 32.017 31.700 0.052 0.000 0.807 56 E N 0.823 121.100 120.200 0.128 0.000 2.358 56 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 56 E C 0.728 177.384 176.600 0.094 0.000 1.010 56 E CA 0.567 57.025 56.400 0.096 0.000 0.856 56 E CB -1.301 28.453 29.700 0.090 0.000 0.795 56 E HN 0.246 nan 8.360 nan 0.000 0.504 57 T N -2.080 112.563 114.554 0.148 0.000 2.881 57 T HA 0.359 4.709 4.350 -0.000 0.000 0.278 57 T C 1.352 176.098 174.700 0.077 0.000 0.982 57 T CA -0.630 61.537 62.100 0.112 0.000 0.989 57 T CB 1.625 70.613 68.868 0.201 0.000 1.058 57 T HN 0.073 nan 8.240 nan 0.000 0.529 58 L N 0.555 121.792 121.223 0.023 0.000 1.989 58 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 58 L C 2.441 179.338 176.870 0.046 0.000 1.071 58 L CA 1.497 56.336 54.840 -0.002 0.000 0.749 58 L CB -0.487 41.487 42.059 -0.142 0.000 0.890 58 L HN 0.722 nan 8.230 nan 0.000 0.431 59 L N -0.649 120.602 121.223 0.046 0.000 2.291 59 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 59 L C 2.298 179.126 176.870 -0.070 0.000 1.120 59 L CA 0.797 55.610 54.840 -0.045 0.000 0.799 59 L CB -0.743 41.236 42.059 -0.134 0.000 0.925 59 L HN 0.398 nan 8.230 nan 0.000 0.446 60 G N -1.722 107.096 108.800 0.030 0.000 2.880 60 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.209 60 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.209 60 G C 0.111 175.044 174.900 0.054 0.000 1.157 60 G CA -0.081 45.059 45.100 0.066 0.000 0.779 60 G HN 0.151 nan 8.290 nan 0.000 0.539 61 D N -0.102 120.326 120.400 0.047 0.000 2.392 61 D HA 0.328 4.968 4.640 -0.000 0.000 0.228 61 D C -1.585 174.739 176.300 0.041 0.000 1.074 61 D CA -2.366 51.661 54.000 0.045 0.000 0.838 61 D CB 2.341 43.172 40.800 0.051 0.000 1.067 61 D HN -0.112 nan 8.370 nan 0.000 0.511 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 1.136 178.475 177.300 0.065 0.000 1.150 62 P CA 1.142 64.268 63.100 0.043 0.000 0.837 62 P CB 0.449 32.166 31.700 0.030 0.000 0.786 63 K N 0.275 120.709 120.400 0.056 0.000 2.148 63 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 63 K C 1.848 178.500 176.600 0.087 0.000 1.050 63 K CA 1.488 57.810 56.287 0.059 0.000 0.942 63 K CB -0.281 32.244 32.500 0.041 0.000 0.724 63 K HN -0.021 nan 8.250 nan 0.000 0.446 64 K N -0.571 119.889 120.400 0.100 0.000 2.098 64 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 64 K C 2.253 179.010 176.600 0.262 0.000 1.051 64 K CA 0.679 57.053 56.287 0.145 0.000 0.957 64 K CB -0.025 32.535 32.500 0.100 0.000 0.738 64 K HN 0.010 nan 8.250 nan 0.000 0.447 65 R N 0.977 121.611 120.500 0.224 0.000 2.081 65 R HA -0.076 4.263 4.340 -0.000 0.000 0.235 65 R C 2.389 178.978 176.300 0.482 0.000 1.131 65 R CA 1.406 57.680 56.100 0.290 0.000 0.960 65 R CB -0.241 30.045 30.300 -0.024 0.000 0.856 65 R HN 0.233 nan 8.270 nan 0.000 0.436 66 M N 0.835 120.635 119.600 0.333 0.000 2.116 66 M HA -0.299 4.181 4.480 -0.000 0.000 0.255 66 M C 1.729 178.167 176.300 0.231 0.000 1.075 66 M CA 1.883 57.350 55.300 0.278 0.000 1.087 66 M CB -0.118 32.554 32.600 0.120 0.000 1.340 66 M HN 0.055 nan 8.290 nan 0.000 0.402 67 R N -1.145 119.419 120.500 0.107 0.000 2.193 67 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 67 R C 1.111 177.230 176.300 -0.301 0.000 1.110 67 R CA 1.453 57.468 56.100 -0.143 0.000 0.988 67 R CB -0.388 29.733 30.300 -0.298 0.000 0.871 67 R HN 0.542 nan 8.270 nan 0.000 0.458 68 Y N -1.195 119.196 120.300 0.152 0.000 2.458 68 Y HA 0.150 4.700 4.550 -0.000 0.000 0.256 68 Y C 0.350 176.315 175.900 0.109 0.000 1.159 68 Y CA -0.956 57.153 58.100 0.015 0.000 1.261 68 Y CB 0.148 38.378 38.460 -0.383 0.000 1.119 68 Y HN -0.089 nan 8.280 nan 0.000 0.524 69 F N 2.190 122.191 119.950 0.086 0.000 2.518 69 F HA 0.160 4.687 4.527 -0.000 0.000 0.359 69 F C 0.141 175.856 175.800 -0.141 0.000 1.118 69 F CA -0.683 57.194 58.000 -0.204 0.000 1.287 69 F CB 0.514 39.390 39.000 -0.207 0.000 1.132 69 F HN -0.060 nan 8.300 nan 0.000 0.587 70 D N 8.023 127.887 120.400 -0.894 0.000 2.460 70 D HA 0.301 4.941 4.640 -0.000 0.000 0.232 70 D C -1.945 173.743 176.300 -1.019 0.000 1.079 70 D CA -2.527 51.071 54.000 -0.669 0.000 0.864 70 D CB 1.565 42.121 40.800 -0.407 0.000 1.048 70 D HN 0.211 nan 8.370 nan 0.000 0.523 71 P HA -0.064 nan 4.420 nan 0.000 0.221 71 P C 1.463 178.637 177.300 -0.211 0.000 1.150 71 P CA 0.515 63.421 63.100 -0.323 0.000 0.800 71 P CB 0.620 32.326 31.700 0.009 0.000 0.787 72 L N -1.226 119.870 121.223 -0.212 0.000 2.509 72 L HA 0.115 4.455 4.340 -0.000 0.000 0.222 72 L C 2.335 179.120 176.870 -0.140 0.000 1.123 72 L CA 0.666 55.427 54.840 -0.133 0.000 0.856 72 L CB -0.295 41.699 42.059 -0.108 0.000 0.985 72 L HN -0.075 nan 8.230 nan 0.000 0.456 73 R N -0.592 119.780 120.500 -0.212 0.000 2.446 73 R HA 0.099 4.439 4.340 -0.000 0.000 0.254 73 R C 0.191 176.389 176.300 -0.171 0.000 0.918 73 R CA -0.083 55.920 56.100 -0.162 0.000 1.069 73 R CB 0.301 30.513 30.300 -0.148 0.000 1.194 73 R HN 0.247 nan 8.270 nan 0.000 0.534 74 N N 1.819 120.347 118.700 -0.286 0.000 2.714 74 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 74 N C -1.253 174.164 175.510 -0.155 0.000 1.024 74 N CA 0.505 53.441 53.050 -0.190 0.000 0.726 74 N CB -0.228 38.283 38.487 0.040 0.000 0.908 74 N HN 0.380 nan 8.380 nan 0.000 0.542 75 E N -0.287 119.686 120.200 -0.379 0.000 2.456 75 E HA 0.341 4.691 4.350 -0.000 0.000 0.276 75 E C -1.445 174.951 176.600 -0.339 0.000 0.981 75 E CA -0.696 55.610 56.400 -0.157 0.000 0.814 75 E CB 0.997 30.676 29.700 -0.034 0.000 1.382 75 E HN 0.180 nan 8.360 nan 0.000 0.459 76 Y N 0.584 120.965 120.300 0.136 0.000 2.335 76 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 76 Y C -0.783 175.172 175.900 0.092 0.000 0.977 76 Y CA -0.717 57.474 58.100 0.152 0.000 1.114 76 Y CB 1.008 39.645 38.460 0.296 0.000 1.182 76 Y HN 0.368 nan 8.280 nan 0.000 0.463 77 F N 4.763 124.668 119.950 -0.074 0.000 2.436 77 F HA 0.659 5.186 4.527 -0.000 0.000 0.340 77 F C -1.686 173.925 175.800 -0.314 0.000 1.113 77 F CA -1.411 56.537 58.000 -0.087 0.000 1.022 77 F CB 0.450 39.412 39.000 -0.065 0.000 1.128 77 F HN 0.273 nan 8.300 nan 0.000 0.466 78 F N 4.236 123.704 119.950 -0.804 0.000 2.493 78 F HA 0.221 4.748 4.527 -0.000 0.000 0.329 78 F C 0.142 175.338 175.800 -1.007 0.000 1.126 78 F CA -0.909 56.703 58.000 -0.647 0.000 0.937 78 F CB 1.415 40.209 39.000 -0.342 0.000 1.146 78 F HN 0.370 nan 8.300 nan 0.000 0.442 79 D N 3.562 123.695 120.400 -0.446 0.000 3.085 79 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 79 D C -0.022 176.202 176.300 -0.125 0.000 1.232 79 D CA 0.283 54.169 54.000 -0.190 0.000 0.913 79 D CB -0.051 40.813 40.800 0.108 0.000 1.108 79 D HN 0.440 nan 8.370 nan 0.000 0.468 80 R N -0.097 120.313 120.500 -0.150 0.000 2.905 80 R HA 0.359 4.699 4.340 -0.000 0.000 0.260 80 R C -0.315 175.970 176.300 -0.024 0.000 1.086 80 R CA -1.190 54.841 56.100 -0.115 0.000 0.978 80 R CB 0.519 30.705 30.300 -0.189 0.000 1.215 80 R HN -0.006 nan 8.270 nan 0.000 0.480 81 N N 0.739 119.444 118.700 0.009 0.000 2.411 81 N HA -0.055 4.685 4.740 -0.000 0.000 0.261 81 N C 0.601 176.182 175.510 0.119 0.000 1.248 81 N CA 0.397 53.487 53.050 0.066 0.000 0.885 81 N CB 0.703 39.236 38.487 0.076 0.000 1.062 81 N HN 0.381 nan 8.380 nan 0.000 0.471 82 R N 4.036 124.612 120.500 0.126 0.000 2.055 82 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 82 R C -0.775 175.659 176.300 0.223 0.000 1.135 82 R CA 1.161 57.375 56.100 0.190 0.000 0.959 82 R CB -0.963 29.439 30.300 0.171 0.000 0.854 82 R HN 0.589 nan 8.270 nan 0.000 0.431 83 P HA -0.080 nan 4.420 nan 0.000 0.218 83 P C 0.853 178.224 177.300 0.118 0.000 1.148 83 P CA 1.413 64.590 63.100 0.127 0.000 0.822 83 P CB 0.043 31.787 31.700 0.072 0.000 0.784 84 S N -1.409 114.389 115.700 0.164 0.000 2.423 84 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 84 S C 1.499 176.211 174.600 0.186 0.000 1.014 84 S CA 0.643 58.984 58.200 0.235 0.000 0.965 84 S CB -1.021 62.402 63.200 0.371 0.000 0.785 84 S HN 0.104 nan 8.310 nan 0.000 0.495 85 F N 2.397 122.331 119.950 -0.027 0.000 2.407 85 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 85 F C 1.883 177.499 175.800 -0.306 0.000 1.097 85 F CA 0.742 58.561 58.000 -0.302 0.000 1.422 85 F CB -0.123 38.505 39.000 -0.620 0.000 1.067 85 F HN 0.122 nan 8.300 nan 0.000 0.539 86 D N 0.100 120.494 120.400 -0.011 0.000 2.149 86 D HA -0.171 4.468 4.640 -0.000 0.000 0.198 86 D C 2.266 178.525 176.300 -0.069 0.000 0.990 86 D CA 1.403 55.437 54.000 0.057 0.000 0.839 86 D CB -0.131 40.756 40.800 0.144 0.000 0.948 86 D HN 0.377 nan 8.370 nan 0.000 0.460 87 A N 0.662 123.421 122.820 -0.102 0.000 2.016 87 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 87 A C 2.139 179.709 177.584 -0.022 0.000 1.162 87 A CA 0.335 52.347 52.037 -0.042 0.000 0.662 87 A CB -0.155 18.728 19.000 -0.196 0.000 0.812 87 A HN 0.103 nan 8.150 nan 0.000 0.450 88 I N -0.361 120.043 120.570 -0.278 0.000 2.252 88 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 88 I C 2.405 178.197 176.117 -0.542 0.000 1.102 88 I CA 1.124 62.082 61.300 -0.569 0.000 1.385 88 I CB -1.280 36.047 38.000 -1.122 0.000 1.064 88 I HN 0.370 nan 8.210 nan 0.000 0.414 89 L N 0.611 121.419 121.223 -0.691 0.000 2.042 89 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 89 L C 2.635 179.485 176.870 -0.033 0.000 1.076 89 L CA 1.834 56.509 54.840 -0.275 0.000 0.749 89 L CB -1.176 40.795 42.059 -0.147 0.000 0.893 89 L HN 0.243 nan 8.230 nan 0.000 0.432 90 Y N -1.303 118.931 120.300 -0.110 0.000 2.224 90 Y HA -0.341 4.209 4.550 -0.000 0.000 0.289 90 Y C 2.498 178.357 175.900 -0.068 0.000 1.146 90 Y CA 2.001 60.070 58.100 -0.053 0.000 1.182 90 Y CB -0.644 37.790 38.460 -0.044 0.000 0.983 90 Y HN 0.416 nan 8.280 nan 0.000 0.524 91 Y N -0.311 119.836 120.300 -0.256 0.000 2.114 91 Y HA -0.385 4.165 4.550 -0.001 0.000 0.282 91 Y C 1.865 177.435 175.900 -0.550 0.000 1.165 91 Y CA 2.244 60.080 58.100 -0.439 0.000 1.148 91 Y CB -1.047 37.079 38.460 -0.557 0.000 0.972 91 Y HN 0.258 nan 8.280 nan 0.000 0.504 92 Y N 0.008 120.046 120.300 -0.436 0.000 2.220 92 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 92 Y C 2.692 178.442 175.900 -0.249 0.000 1.129 92 Y CA 1.634 59.468 58.100 -0.443 0.000 1.161 92 Y CB -0.456 37.833 38.460 -0.286 0.000 0.997 92 Y HN 0.154 nan 8.280 nan 0.000 0.522 93 Q N -0.320 119.426 119.800 -0.090 0.000 2.167 93 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 93 Q C 2.250 178.123 176.000 -0.213 0.000 0.970 93 Q CA 1.714 57.458 55.803 -0.099 0.000 0.855 93 Q CB -0.197 28.506 28.738 -0.059 0.000 0.911 93 Q HN 0.480 nan 8.270 nan 0.000 0.438 94 S N -1.208 114.213 115.700 -0.465 0.000 2.562 94 S HA 0.135 4.605 4.470 -0.000 0.000 0.221 94 S C 1.346 175.780 174.600 -0.276 0.000 0.975 94 S CA 0.391 58.307 58.200 -0.474 0.000 0.918 94 S CB 0.379 63.032 63.200 -0.911 0.000 0.772 94 S HN 0.500 nan 8.310 nan 0.000 0.531 95 G N 0.265 108.946 108.800 -0.199 0.000 2.137 95 G HA2 0.166 4.126 3.960 -0.000 0.000 0.237 95 G HA3 0.166 4.126 3.960 -0.000 0.000 0.237 95 G C 0.840 175.679 174.900 -0.102 0.000 1.002 95 G CA 0.067 45.129 45.100 -0.064 0.000 0.702 95 G HN 1.862 nan 8.290 nan 0.000 0.515 96 G N -1.550 106.995 108.800 -0.425 0.000 2.148 96 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.157 96 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.157 96 G C 0.099 174.806 174.900 -0.321 0.000 1.012 96 G CA 0.439 45.163 45.100 -0.626 0.000 0.677 96 G HN 0.837 nan 8.290 nan 0.000 0.506 97 R N 0.197 120.551 120.500 -0.243 0.000 2.196 97 R HA 0.487 4.827 4.340 -0.000 0.000 0.340 97 R C -0.311 176.119 176.300 0.217 0.000 1.043 97 R CA -0.647 55.464 56.100 0.019 0.000 0.883 97 R CB 0.605 30.936 30.300 0.053 0.000 1.078 97 R HN 0.168 nan 8.270 nan 0.000 0.462 98 L N 5.111 126.501 121.223 0.277 0.000 2.261 98 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 98 L C -0.540 176.452 176.870 0.204 0.000 1.059 98 L CA 0.241 55.247 54.840 0.276 0.000 0.816 98 L CB 0.550 42.704 42.059 0.158 0.000 1.191 98 L HN 0.503 nan 8.230 nan 0.000 0.431 99 R N 4.666 125.287 120.500 0.203 0.000 2.686 99 R HA 0.575 4.915 4.340 -0.000 0.000 0.286 99 R C -0.788 175.488 176.300 -0.040 0.000 0.969 99 R CA -0.908 55.234 56.100 0.070 0.000 0.898 99 R CB 2.067 32.360 30.300 -0.011 0.000 1.183 99 R HN 0.520 nan 8.270 nan 0.000 0.456 100 R N 2.495 122.930 120.500 -0.108 0.000 2.312 100 R HA 0.307 4.647 4.340 -0.000 0.000 0.311 100 R C -2.013 174.080 176.300 -0.344 0.000 1.004 100 R CA -1.723 54.182 56.100 -0.325 0.000 0.902 100 R CB 0.871 31.081 30.300 -0.149 0.000 1.073 100 R HN 0.408 nan 8.270 nan 0.000 0.457 101 P HA 0.028 nan 4.420 nan 0.000 0.275 101 P C 0.573 177.737 177.300 -0.226 0.000 1.228 101 P CA -0.258 62.651 63.100 -0.319 0.000 0.786 101 P CB 0.987 32.486 31.700 -0.335 0.000 0.927 102 V N 1.423 121.247 119.914 -0.149 0.000 2.871 102 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 102 V C 1.433 177.479 176.094 -0.080 0.000 1.082 102 V CA 1.433 63.672 62.300 -0.101 0.000 1.105 102 V CB -0.966 30.811 31.823 -0.077 0.000 0.713 102 V HN 0.555 nan 8.190 nan 0.000 0.473 103 N N -0.124 118.528 118.700 -0.080 0.000 2.268 103 N HA 0.129 4.869 4.740 -0.000 0.000 0.204 103 N C -0.199 175.285 175.510 -0.043 0.000 1.124 103 N CA 0.248 53.268 53.050 -0.050 0.000 0.838 103 N CB 1.186 39.652 38.487 -0.035 0.000 0.994 103 N HN 0.283 nan 8.380 nan 0.000 0.489 104 V N 2.300 122.172 119.914 -0.070 0.000 2.444 104 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 104 V C -2.186 173.898 176.094 -0.017 0.000 1.022 104 V CA -1.866 60.413 62.300 -0.036 0.000 0.850 104 V CB 2.121 33.914 31.823 -0.048 0.000 0.992 104 V HN -0.100 nan 8.190 nan 0.000 0.426 105 P HA 0.171 nan 4.420 nan 0.000 0.267 105 P C 1.009 178.352 177.300 0.073 0.000 1.200 105 P CA -0.046 63.072 63.100 0.031 0.000 0.772 105 P CB 0.623 32.340 31.700 0.030 0.000 0.855 106 L N 1.337 122.602 121.223 0.070 0.000 2.201 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 106 L C 1.881 178.814 176.870 0.105 0.000 1.105 106 L CA 1.281 56.191 54.840 0.117 0.000 0.775 106 L CB -0.932 41.174 42.059 0.079 0.000 0.913 106 L HN 0.443 nan 8.230 nan 0.000 0.440 107 D N 1.028 121.467 120.400 0.064 0.000 2.117 107 D HA -0.199 4.440 4.640 -0.000 0.000 0.198 107 D C 2.065 178.393 176.300 0.047 0.000 0.982 107 D CA 1.291 55.316 54.000 0.042 0.000 0.828 107 D CB -0.422 40.394 40.800 0.027 0.000 0.967 107 D HN 0.377 nan 8.370 nan 0.000 0.464 108 I N -0.516 120.096 120.570 0.069 0.000 2.202 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 108 I C 2.388 178.577 176.117 0.119 0.000 1.091 108 I CA 0.854 62.201 61.300 0.077 0.000 1.368 108 I CB -0.326 37.723 38.000 0.082 0.000 1.058 108 I HN -0.130 nan 8.210 nan 0.000 0.410 109 F N 1.600 121.548 119.950 -0.003 0.000 2.134 109 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 109 F C 2.649 178.443 175.800 -0.010 0.000 1.097 109 F CA 1.505 59.502 58.000 -0.006 0.000 1.264 109 F CB -0.383 38.607 39.000 -0.018 0.000 1.001 109 F HN -0.082 nan 8.300 nan 0.000 0.479 110 S N -0.340 115.309 115.700 -0.086 0.000 2.419 110 S HA -0.201 4.268 4.470 -0.000 0.000 0.233 110 S C 1.809 176.315 174.600 -0.157 0.000 1.016 110 S CA 1.228 59.323 58.200 -0.175 0.000 0.974 110 S CB -0.329 62.834 63.200 -0.063 0.000 0.786 110 S HN 0.455 nan 8.310 nan 0.000 0.492 111 E N 1.567 121.712 120.200 -0.090 0.000 2.106 111 E HA -0.121 4.228 4.350 -0.000 0.000 0.192 111 E C 1.871 178.423 176.600 -0.081 0.000 0.984 111 E CA 1.047 57.407 56.400 -0.066 0.000 0.806 111 E CB -0.062 29.617 29.700 -0.035 0.000 0.750 111 E HN 0.274 nan 8.360 nan 0.000 0.458 112 E N 0.292 120.428 120.200 -0.107 0.000 2.072 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 112 E C 2.299 178.856 176.600 -0.070 0.000 0.985 112 E CA 0.880 57.251 56.400 -0.048 0.000 0.801 112 E CB -0.304 29.436 29.700 0.068 0.000 0.750 112 E HN 0.431 nan 8.360 nan 0.000 0.452 113 I N 0.954 121.321 120.570 -0.338 0.000 2.163 113 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 113 I C 2.591 178.587 176.117 -0.202 0.000 1.085 113 I CA 1.349 62.436 61.300 -0.354 0.000 1.347 113 I CB -0.256 37.451 38.000 -0.489 0.000 1.044 113 I HN 0.025 nan 8.210 nan 0.000 0.408 114 R N -0.044 120.363 120.500 -0.156 0.000 2.081 114 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 114 R C 2.366 178.602 176.300 -0.105 0.000 1.131 114 R CA 1.727 57.761 56.100 -0.110 0.000 0.960 114 R CB -0.602 29.654 30.300 -0.072 0.000 0.856 114 R HN 0.257 nan 8.270 nan 0.000 0.436 115 F N 0.547 120.353 119.950 -0.240 0.000 2.126 115 F HA -0.229 4.298 4.527 0.000 0.000 0.299 115 F C 1.428 176.998 175.800 -0.383 0.000 1.096 115 F CA 1.473 59.272 58.000 -0.335 0.000 1.255 115 F CB -0.247 38.449 39.000 -0.507 0.000 0.997 115 F HN -0.025 nan 8.300 nan 0.000 0.479 116 Y N 0.597 120.743 120.300 -0.257 0.000 2.529 116 Y HA 0.068 4.617 4.550 -0.000 0.000 0.290 116 Y C 0.613 176.336 175.900 -0.295 0.000 1.177 116 Y CA 0.587 58.483 58.100 -0.341 0.000 1.305 116 Y CB -0.538 37.801 38.460 -0.202 0.000 1.047 116 Y HN 0.134 nan 8.280 nan 0.000 0.522 117 E N -0.332 119.764 120.200 -0.174 0.000 2.340 117 E HA -0.253 4.097 4.350 -0.000 0.000 0.240 117 E C 0.496 177.016 176.600 -0.134 0.000 1.154 117 E CA 0.141 56.456 56.400 -0.142 0.000 0.717 117 E CB -1.647 27.982 29.700 -0.119 0.000 1.250 117 E HN 0.545 nan 8.360 nan 0.000 0.386 118 L N -0.096 120.991 121.223 -0.228 0.000 1.995 118 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 118 L C 1.856 178.593 176.870 -0.220 0.000 1.098 118 L CA 1.180 55.805 54.840 -0.358 0.000 0.762 118 L CB -1.136 40.477 42.059 -0.742 0.000 0.900 118 L HN 0.472 nan 8.230 nan 0.000 0.441 119 G N 0.000 108.663 108.800 -0.228 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925