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 1ou8_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGVMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.576 174.600 -0.041 0.000 1.055 5 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 5 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 6 S N 0.627 116.309 115.700 -0.032 0.000 2.600 6 S HA 0.644 5.114 4.470 -0.000 0.000 0.265 6 S C -2.625 171.960 174.600 -0.026 0.000 1.325 6 S CA -0.721 57.469 58.200 -0.017 0.000 1.002 6 S CB -0.907 62.317 63.200 0.039 0.000 0.921 6 S HN 0.667 nan 8.310 nan 0.000 0.554 7 P HA 0.264 nan 4.420 nan 0.000 0.269 7 P C 0.012 177.367 177.300 0.092 0.000 1.209 7 P CA -0.446 62.638 63.100 -0.027 0.000 0.776 7 P CB 0.413 32.039 31.700 -0.122 0.000 0.876 8 K N 1.598 122.045 120.400 0.079 0.000 2.361 8 K HA -0.014 4.306 4.320 -0.000 0.000 0.196 8 K C 1.955 178.662 176.600 0.178 0.000 1.039 8 K CA 0.223 56.584 56.287 0.124 0.000 1.001 8 K CB 0.026 32.565 32.500 0.065 0.000 0.795 8 K HN 0.333 nan 8.250 nan 0.000 0.495 9 R N 1.800 122.347 120.500 0.079 0.000 2.133 9 R HA -0.159 4.181 4.340 -0.000 0.000 0.245 9 R C -0.863 175.295 176.300 -0.236 0.000 1.137 9 R CA 2.104 58.085 56.100 -0.199 0.000 0.947 9 R CB -1.019 29.105 30.300 -0.294 0.000 0.865 9 R HN 0.097 nan 8.270 nan 0.000 0.437 10 P HA -0.163 nan 4.420 nan 0.000 0.220 10 P C 0.657 177.849 177.300 -0.180 0.000 1.148 10 P CA 1.493 64.474 63.100 -0.198 0.000 0.803 10 P CB -0.153 31.398 31.700 -0.249 0.000 0.782 11 Y N -0.044 120.247 120.300 -0.015 0.000 2.220 11 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 11 Y C 2.751 178.712 175.900 0.102 0.000 1.129 11 Y CA 0.853 58.972 58.100 0.032 0.000 1.161 11 Y CB -1.284 37.193 38.460 0.028 0.000 0.997 11 Y HN -0.215 nan 8.280 nan 0.000 0.522 12 L N -0.939 120.466 121.223 0.302 0.000 2.093 12 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 12 L C 2.335 179.520 176.870 0.524 0.000 1.085 12 L CA 0.705 55.798 54.840 0.422 0.000 0.755 12 L CB -0.582 41.768 42.059 0.485 0.000 0.904 12 L HN 0.262 nan 8.230 nan 0.000 0.435 13 L N 0.181 121.618 121.223 0.357 0.000 2.012 13 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 13 L C 2.725 179.790 176.870 0.325 0.000 1.073 13 L CA 1.794 56.877 54.840 0.404 0.000 0.748 13 L CB -0.488 41.648 42.059 0.128 0.000 0.891 13 L HN 0.088 nan 8.230 nan 0.000 0.431 14 R N -0.682 119.924 120.500 0.177 0.000 2.096 14 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 14 R C 2.236 178.675 176.300 0.233 0.000 1.127 14 R CA 1.164 57.354 56.100 0.150 0.000 0.968 14 R CB -0.600 29.713 30.300 0.022 0.000 0.861 14 R HN 0.555 nan 8.270 nan 0.000 0.440 15 A N 0.387 123.342 122.820 0.225 0.000 1.858 15 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 15 A C 1.821 179.497 177.584 0.153 0.000 1.190 15 A CA 1.172 53.297 52.037 0.148 0.000 0.617 15 A CB -0.716 18.325 19.000 0.068 0.000 0.827 15 A HN 0.298 nan 8.150 nan 0.000 0.443 16 Y N -2.203 118.243 120.300 0.243 0.000 2.293 16 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 16 Y C 2.300 178.397 175.900 0.328 0.000 1.137 16 Y CA 1.646 59.914 58.100 0.280 0.000 1.202 16 Y CB -0.584 37.995 38.460 0.198 0.000 0.990 16 Y HN 0.518 nan 8.280 nan 0.000 0.537 17 Y N 1.213 121.701 120.300 0.313 0.000 2.114 17 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 17 Y C 1.997 177.990 175.900 0.154 0.000 1.143 17 Y CA 2.002 60.219 58.100 0.196 0.000 1.135 17 Y CB -0.421 38.108 38.460 0.116 0.000 0.980 17 Y HN 0.060 nan 8.280 nan 0.000 0.499 18 D N -0.787 119.764 120.400 0.252 0.000 2.117 18 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 18 D C 1.769 178.102 176.300 0.056 0.000 0.987 18 D CA 1.467 55.541 54.000 0.122 0.000 0.829 18 D CB -0.931 39.966 40.800 0.162 0.000 0.961 18 D HN 0.618 nan 8.370 nan 0.000 0.460 19 W N 1.474 122.754 121.300 -0.033 0.000 2.358 19 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 19 W C 1.967 178.478 176.519 -0.015 0.000 1.208 19 W CA 1.101 58.420 57.345 -0.044 0.000 1.274 19 W CB -0.436 28.975 29.460 -0.082 0.000 1.138 19 W HN -0.087 nan 8.180 nan 0.000 0.515 20 L N -0.320 120.930 121.223 0.046 0.000 1.994 20 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 20 L C 2.370 179.063 176.870 -0.296 0.000 1.071 20 L CA 1.539 56.316 54.840 -0.104 0.000 0.745 20 L CB -1.375 40.727 42.059 0.071 0.000 0.892 20 L HN -0.147 nan 8.230 nan 0.000 0.431 21 V N -0.302 119.405 119.914 -0.345 0.000 2.343 21 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 21 V C 2.007 177.912 176.094 -0.314 0.000 1.051 21 V CA 1.917 64.010 62.300 -0.345 0.000 1.036 21 V CB -0.575 31.018 31.823 -0.383 0.000 0.654 21 V HN 0.439 nan 8.190 nan 0.000 0.451 22 D N 0.206 120.425 120.400 -0.303 0.000 2.263 22 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 22 D C 1.539 177.590 176.300 -0.416 0.000 0.971 22 D CA 1.089 54.916 54.000 -0.288 0.000 0.867 22 D CB -0.420 40.253 40.800 -0.212 0.000 0.929 22 D HN 0.502 nan 8.370 nan 0.000 0.492 23 N N -0.484 117.831 118.700 -0.641 0.000 2.276 23 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 23 N C -0.414 174.488 175.510 -1.013 0.000 1.127 23 N CA 0.011 52.534 53.050 -0.879 0.000 0.834 23 N CB 0.543 38.274 38.487 -1.261 0.000 1.014 23 N HN -0.249 nan 8.380 nan 0.000 0.491 24 S N -0.325 114.995 115.700 -0.634 0.000 3.635 24 S HA -0.203 4.267 4.470 -0.000 0.000 0.328 24 S C -0.233 174.121 174.600 -0.409 0.000 1.135 24 S CA 0.516 58.441 58.200 -0.459 0.000 0.942 24 S CB -1.886 61.085 63.200 -0.382 0.000 0.930 24 S HN 0.394 nan 8.310 nan 0.000 0.512 25 F N 0.520 120.309 119.950 -0.269 0.000 2.440 25 F HA 0.432 4.959 4.527 -0.000 0.000 0.328 25 F C 1.094 176.752 175.800 -0.236 0.000 1.070 25 F CA -1.046 56.807 58.000 -0.245 0.000 1.011 25 F CB 1.229 40.068 39.000 -0.267 0.000 1.226 25 F HN -0.112 nan 8.300 nan 0.000 0.491 26 T N 3.286 117.829 114.554 -0.018 0.000 2.733 26 T HA 0.262 4.612 4.350 -0.000 0.000 0.294 26 T C -2.650 171.955 174.700 -0.159 0.000 0.956 26 T CA -1.535 60.502 62.100 -0.105 0.000 0.987 26 T CB 0.869 69.659 68.868 -0.132 0.000 0.920 26 T HN 0.103 nan 8.240 nan 0.000 0.470 27 P HA 0.221 nan 4.420 nan 0.000 0.276 27 P C -1.054 176.312 177.300 0.108 0.000 1.253 27 P CA -0.426 62.648 63.100 -0.044 0.000 0.766 27 P CB 0.191 31.849 31.700 -0.071 0.000 0.845 28 Y N 3.086 123.177 120.300 -0.347 0.000 2.331 28 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 28 Y C 0.116 175.832 175.900 -0.307 0.000 0.976 28 Y CA -1.434 56.412 58.100 -0.424 0.000 1.137 28 Y CB 1.255 39.213 38.460 -0.836 0.000 1.172 28 Y HN 0.227 nan 8.280 nan 0.000 0.478 29 L N 4.756 125.973 121.223 -0.009 0.000 2.282 29 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 29 L C -0.992 175.924 176.870 0.077 0.000 1.033 29 L CA -0.488 54.385 54.840 0.055 0.000 0.807 29 L CB 1.041 43.143 42.059 0.071 0.000 1.209 29 L HN 0.323 nan 8.230 nan 0.000 0.423 30 V N 6.185 126.176 119.914 0.127 0.000 2.383 30 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 30 V C -0.150 176.001 176.094 0.095 0.000 1.036 30 V CA -0.518 61.861 62.300 0.132 0.000 0.889 30 V CB 1.404 33.323 31.823 0.159 0.000 0.985 30 V HN 0.559 nan 8.190 nan 0.000 0.459 31 V N 3.437 123.398 119.914 0.080 0.000 2.555 31 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 31 V C -0.308 175.817 176.094 0.053 0.000 1.038 31 V CA -0.731 61.602 62.300 0.054 0.000 0.887 31 V CB 2.205 34.067 31.823 0.064 0.000 0.991 31 V HN 0.899 nan 8.190 nan 0.000 0.434 32 D N 3.449 123.869 120.400 0.034 0.000 2.402 32 D HA 0.338 4.978 4.640 -0.000 0.000 0.235 32 D C 0.950 177.310 176.300 0.098 0.000 1.226 32 D CA 0.090 54.132 54.000 0.069 0.000 0.918 32 D CB 1.569 42.419 40.800 0.083 0.000 1.043 32 D HN 0.626 nan 8.370 nan 0.000 0.506 33 A N 2.948 125.820 122.820 0.087 0.000 2.172 33 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 33 A C 1.932 179.573 177.584 0.095 0.000 1.154 33 A CA 1.621 53.709 52.037 0.085 0.000 0.701 33 A CB -0.518 18.523 19.000 0.067 0.000 0.789 33 A HN 0.620 nan 8.150 nan 0.000 0.465 34 T N -4.538 110.080 114.554 0.107 0.000 3.100 34 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 34 T C 0.575 175.344 174.700 0.114 0.000 1.118 34 T CA -0.186 61.969 62.100 0.091 0.000 1.058 34 T CB -0.515 68.396 68.868 0.071 0.000 0.953 34 T HN 0.294 nan 8.240 nan 0.000 0.515 35 Y N 1.878 122.194 120.300 0.028 0.000 2.597 35 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 35 Y C 0.475 176.398 175.900 0.037 0.000 1.216 35 Y CA -1.665 56.454 58.100 0.031 0.000 1.463 35 Y CB 0.353 38.827 38.460 0.023 0.000 1.303 35 Y HN 0.177 nan 8.280 nan 0.000 0.576 36 L N 5.764 126.825 121.223 -0.271 0.000 2.559 36 L HA 0.234 4.574 4.340 -0.000 0.000 0.274 36 L C 1.068 177.998 176.870 0.099 0.000 1.205 36 L CA 1.493 56.267 54.840 -0.109 0.000 0.907 36 L CB -0.003 41.927 42.059 -0.215 0.000 1.153 36 L HN 0.934 nan 8.230 nan 0.000 0.490 37 G N 2.955 111.818 108.800 0.105 0.000 2.199 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 37 G C 0.231 175.269 174.900 0.230 0.000 0.982 37 G CA -0.002 45.200 45.100 0.171 0.000 0.632 37 G HN 0.747 nan 8.290 nan 0.000 0.529 38 V N 1.848 121.877 119.914 0.193 0.000 2.585 38 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 38 V C 0.034 176.193 176.094 0.108 0.000 1.035 38 V CA -0.098 62.297 62.300 0.158 0.000 1.084 38 V CB 1.230 33.132 31.823 0.132 0.000 0.953 38 V HN 0.378 nan 8.190 nan 0.000 0.483 39 N N 4.256 123.018 118.700 0.103 0.000 2.569 39 N HA 0.545 5.285 4.740 -0.000 0.000 0.254 39 N C -0.786 174.711 175.510 -0.021 0.000 1.004 39 N CA -0.150 52.920 53.050 0.034 0.000 0.904 39 N CB 1.953 40.459 38.487 0.032 0.000 1.165 39 N HN 0.594 nan 8.380 nan 0.000 0.513 40 V N -0.133 119.755 119.914 -0.043 0.000 3.114 40 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 40 V C -2.782 173.227 176.094 -0.141 0.000 1.168 40 V CA -2.404 59.839 62.300 -0.096 0.000 1.015 40 V CB 2.112 33.917 31.823 -0.030 0.000 1.050 40 V HN 0.167 nan 8.190 nan 0.000 0.433 41 P HA 0.187 nan 4.420 nan 0.000 0.264 41 P C 1.139 178.406 177.300 -0.056 0.000 1.236 41 P CA 0.269 63.217 63.100 -0.253 0.000 0.811 41 P CB 0.812 32.147 31.700 -0.607 0.000 0.840 42 V N 2.403 122.296 119.914 -0.035 0.000 2.546 42 V HA -0.266 3.854 4.120 -0.000 0.000 0.254 42 V C 1.703 177.798 176.094 0.002 0.000 1.076 42 V CA 1.868 64.165 62.300 -0.006 0.000 1.087 42 V CB -1.070 30.744 31.823 -0.015 0.000 0.674 42 V HN 0.488 nan 8.190 nan 0.000 0.470 43 E N -0.046 120.152 120.200 -0.002 0.000 2.338 43 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 43 E C 1.529 178.008 176.600 -0.202 0.000 1.007 43 E CA 1.385 57.727 56.400 -0.097 0.000 0.849 43 E CB -0.573 29.043 29.700 -0.140 0.000 0.774 43 E HN 0.756 nan 8.360 nan 0.000 0.506 44 Y N 0.679 120.953 120.300 -0.044 0.000 2.458 44 Y HA 0.216 4.766 4.550 -0.000 0.000 0.256 44 Y C 0.752 176.665 175.900 0.022 0.000 1.159 44 Y CA -0.376 57.732 58.100 0.013 0.000 1.261 44 Y CB 0.878 39.374 38.460 0.061 0.000 1.119 44 Y HN -0.216 nan 8.280 nan 0.000 0.524 45 V N 2.214 122.193 119.914 0.108 0.000 2.530 45 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 45 V C -0.095 176.028 176.094 0.049 0.000 1.048 45 V CA -0.504 61.843 62.300 0.078 0.000 0.997 45 V CB 1.024 32.879 31.823 0.052 0.000 0.987 45 V HN 0.121 nan 8.190 nan 0.000 0.477 46 K N 2.968 123.401 120.400 0.055 0.000 2.482 46 K HA 0.381 4.700 4.320 -0.000 0.000 0.251 46 K C -0.819 175.805 176.600 0.041 0.000 0.936 46 K CA -0.841 55.470 56.287 0.039 0.000 0.791 46 K CB 1.841 34.366 32.500 0.041 0.000 1.213 46 K HN 0.639 nan 8.250 nan 0.000 0.428 47 D N 1.275 121.693 120.400 0.031 0.000 2.837 47 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 47 D C 0.773 177.095 176.300 0.038 0.000 1.152 47 D CA 1.923 55.942 54.000 0.031 0.000 0.736 47 D CB -1.185 39.633 40.800 0.031 0.000 1.084 47 D HN 1.102 nan 8.370 nan 0.000 0.429 48 G N -0.887 107.937 108.800 0.040 0.000 2.168 48 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 48 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 48 G C 0.255 175.190 174.900 0.058 0.000 0.977 48 G CA 1.009 46.137 45.100 0.047 0.000 0.659 48 G HN 0.559 nan 8.290 nan 0.000 0.533 49 Q N -1.288 118.548 119.800 0.059 0.000 2.683 49 Q HA 0.844 5.184 4.340 -0.000 0.000 0.302 49 Q C -0.781 175.265 176.000 0.077 0.000 1.042 49 Q CA -0.907 54.937 55.803 0.068 0.000 0.773 49 Q CB 2.784 31.561 28.738 0.066 0.000 1.508 49 Q HN 0.462 nan 8.270 nan 0.000 0.459 50 I N 0.186 120.807 120.570 0.085 0.000 2.743 50 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 50 I C -1.765 174.403 176.117 0.085 0.000 1.343 50 I CA -0.896 60.464 61.300 0.099 0.000 1.038 50 I CB 2.052 40.121 38.000 0.116 0.000 1.311 50 I HN 0.378 nan 8.210 nan 0.000 0.426 51 V N 7.539 127.489 119.914 0.059 0.000 2.435 51 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 51 V C -0.311 175.724 176.094 -0.097 0.000 1.030 51 V CA -0.418 61.874 62.300 -0.014 0.000 0.881 51 V CB 1.533 33.330 31.823 -0.043 0.000 0.983 51 V HN 0.455 nan 8.190 nan 0.000 0.445 52 L N 4.054 125.213 121.223 -0.107 0.000 2.362 52 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 52 L C -0.029 176.708 176.870 -0.220 0.000 0.998 52 L CA -0.611 54.173 54.840 -0.094 0.000 0.820 52 L CB 1.952 44.101 42.059 0.150 0.000 1.270 52 L HN 0.535 nan 8.230 nan 0.000 0.415 53 N N 3.604 122.147 118.700 -0.262 0.000 2.401 53 N HA 0.182 4.922 4.740 -0.000 0.000 0.255 53 N C 0.091 175.531 175.510 -0.116 0.000 1.110 53 N CA 0.033 53.001 53.050 -0.137 0.000 0.949 53 N CB 0.983 39.419 38.487 -0.086 0.000 1.110 53 N HN 0.633 nan 8.380 nan 0.000 0.490 54 L N 1.808 122.994 121.223 -0.062 0.000 2.653 54 L HA 0.104 4.444 4.340 -0.000 0.000 0.231 54 L C 0.944 177.844 176.870 0.050 0.000 1.153 54 L CA -0.236 54.527 54.840 -0.128 0.000 0.933 54 L CB -0.479 41.567 42.059 -0.022 0.000 1.175 54 L HN 0.476 nan 8.230 nan 0.000 0.473 55 S N -0.137 115.582 115.700 0.031 0.000 2.573 55 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 55 S C 1.480 176.097 174.600 0.028 0.000 1.346 55 S CA 0.042 58.259 58.200 0.028 0.000 1.034 55 S CB 1.751 64.948 63.200 -0.006 0.000 0.879 55 S HN 0.233 nan 8.310 nan 0.000 0.528 56 A N 1.903 124.751 122.820 0.047 0.000 1.978 56 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 56 A C 2.451 180.041 177.584 0.009 0.000 1.170 56 A CA 1.851 53.908 52.037 0.034 0.000 0.636 56 A CB -1.445 17.578 19.000 0.037 0.000 0.810 56 A HN 1.027 nan 8.150 nan 0.000 0.448 57 S N -0.392 115.308 115.700 -0.001 0.000 2.382 57 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 57 S C 1.820 176.412 174.600 -0.012 0.000 1.027 57 S CA 1.473 59.668 58.200 -0.008 0.000 0.991 57 S CB -0.332 62.861 63.200 -0.013 0.000 0.823 57 S HN 0.850 nan 8.310 nan 0.000 0.469 58 A N 0.443 123.251 122.820 -0.020 0.000 2.275 58 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 58 A C 0.951 178.519 177.584 -0.027 0.000 1.201 58 A CA 0.568 52.581 52.037 -0.040 0.000 0.843 58 A CB -0.284 18.682 19.000 -0.056 0.000 0.873 58 A HN 0.656 nan 8.150 nan 0.000 0.492 59 T N -4.460 110.092 114.554 -0.005 0.000 2.838 59 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 59 T C -0.226 174.517 174.700 0.072 0.000 1.113 59 T CA -0.236 61.896 62.100 0.054 0.000 1.008 59 T CB 1.682 70.515 68.868 -0.058 0.000 1.259 59 T HN 0.741 nan 8.240 nan 0.000 0.520 60 G N 0.119 109.000 108.800 0.134 0.000 2.662 60 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 60 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 60 G C -0.346 174.631 174.900 0.127 0.000 1.389 60 G CA -0.963 44.198 45.100 0.101 0.000 0.998 60 G HN 0.902 nan 8.290 nan 0.000 0.502 61 N N -0.567 118.186 118.700 0.088 0.000 2.727 61 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 61 N C 0.175 175.756 175.510 0.119 0.000 1.048 61 N CA 0.431 53.534 53.050 0.089 0.000 0.714 61 N CB -0.757 37.783 38.487 0.089 0.000 0.959 61 N HN 0.595 nan 8.380 nan 0.000 0.544 62 L N 0.989 122.265 121.223 0.089 0.000 2.513 62 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 62 L C 0.432 177.312 176.870 0.017 0.000 1.187 62 L CA 0.904 55.779 54.840 0.057 0.000 0.895 62 L CB 0.376 42.367 42.059 -0.113 0.000 1.147 62 L HN 0.115 nan 8.230 nan 0.000 0.483 63 Q N 6.196 126.036 119.800 0.067 0.000 2.325 63 Q HA 0.471 4.811 4.340 -0.000 0.000 0.270 63 Q C -1.281 174.683 176.000 -0.061 0.000 1.020 63 Q CA -0.510 55.306 55.803 0.022 0.000 0.785 63 Q CB 2.042 30.862 28.738 0.138 0.000 1.259 63 Q HN 0.634 nan 8.270 nan 0.000 0.452 64 L N 3.261 124.382 121.223 -0.170 0.000 2.335 64 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 64 L C 0.388 177.082 176.870 -0.292 0.000 1.037 64 L CA -0.426 54.275 54.840 -0.232 0.000 0.895 64 L CB 0.617 42.519 42.059 -0.262 0.000 1.266 64 L HN 0.673 nan 8.230 nan 0.000 0.439 65 T N -2.717 111.575 114.554 -0.438 0.000 2.893 65 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 65 T C 1.002 175.415 174.700 -0.478 0.000 0.991 65 T CA -0.696 61.084 62.100 -0.534 0.000 0.950 65 T CB 1.359 69.685 68.868 -0.902 0.000 1.223 65 T HN 0.241 nan 8.240 nan 0.000 0.585 66 N N 0.648 119.107 118.700 -0.402 0.000 2.188 66 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 66 N C 1.128 176.528 175.510 -0.184 0.000 1.018 66 N CA 1.136 54.021 53.050 -0.274 0.000 0.858 66 N CB -0.257 38.131 38.487 -0.165 0.000 0.989 66 N HN 0.612 nan 8.380 nan 0.000 0.426 67 D N -0.935 119.338 120.400 -0.211 0.000 2.367 67 D HA 0.103 4.743 4.640 -0.000 0.000 0.207 67 D C -0.095 176.225 176.300 0.035 0.000 1.034 67 D CA 0.203 54.200 54.000 -0.005 0.000 0.861 67 D CB 0.614 41.520 40.800 0.177 0.000 0.943 67 D HN 0.251 nan 8.370 nan 0.000 0.515 68 F N -1.017 118.861 119.950 -0.120 0.000 2.741 68 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 68 F C -1.879 173.790 175.800 -0.218 0.000 1.149 68 F CA -1.513 56.328 58.000 -0.265 0.000 0.930 68 F CB 0.618 39.346 39.000 -0.453 0.000 1.312 68 F HN -0.404 nan 8.300 nan 0.000 0.450 69 I N 2.028 122.616 120.570 0.030 0.000 2.406 69 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 69 I C -0.804 175.447 176.117 0.222 0.000 0.999 69 I CA -0.352 61.006 61.300 0.097 0.000 1.124 69 I CB 1.918 39.966 38.000 0.080 0.000 1.289 69 I HN 0.740 nan 8.210 nan 0.000 0.441 70 Q N 7.058 127.073 119.800 0.359 0.000 2.359 70 Q HA 0.776 5.116 4.340 -0.000 0.000 0.274 70 Q C -1.777 174.453 176.000 0.384 0.000 1.074 70 Q CA -0.643 55.335 55.803 0.291 0.000 0.810 70 Q CB 2.474 31.410 28.738 0.330 0.000 1.342 70 Q HN 0.585 nan 8.270 nan 0.000 0.427 71 F N -0.342 119.657 119.950 0.081 0.000 2.799 71 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 71 F C -1.810 174.026 175.800 0.059 0.000 1.155 71 F CA -1.279 56.754 58.000 0.055 0.000 0.916 71 F CB 0.835 39.851 39.000 0.027 0.000 1.294 71 F HN 0.337 nan 8.300 nan 0.000 0.447 72 N N 1.140 119.969 118.700 0.214 0.000 2.456 72 N HA 0.819 5.559 4.740 -0.000 0.000 0.296 72 N C -0.987 174.664 175.510 0.234 0.000 1.102 72 N CA -0.234 52.883 53.050 0.112 0.000 0.924 72 N CB 1.997 40.538 38.487 0.091 0.000 1.186 72 N HN 1.045 nan 8.380 nan 0.000 0.492 73 A N 1.249 124.158 122.820 0.149 0.000 2.602 73 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 73 A C -0.909 176.674 177.584 -0.001 0.000 1.114 73 A CA -0.709 51.382 52.037 0.090 0.000 0.683 73 A CB 1.690 20.766 19.000 0.127 0.000 1.281 73 A HN 0.595 nan 8.150 nan 0.000 0.416 74 R N -0.496 119.881 120.500 -0.205 0.000 2.711 74 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 74 R C -1.947 174.070 176.300 -0.473 0.000 0.968 74 R CA -0.306 55.708 56.100 -0.144 0.000 0.924 74 R CB 1.534 31.791 30.300 -0.071 0.000 1.162 74 R HN 0.516 nan 8.270 nan 0.000 0.465 75 F N 1.448 121.337 119.950 -0.103 0.000 2.553 75 F HA 0.313 4.840 4.527 0.000 0.000 0.335 75 F C 0.178 175.980 175.800 0.004 0.000 1.148 75 F CA -1.046 56.856 58.000 -0.163 0.000 0.963 75 F CB 1.756 40.515 39.000 -0.402 0.000 1.217 75 F HN 0.476 nan 8.300 nan 0.000 0.441 76 K N 1.920 122.414 120.400 0.157 0.000 3.071 76 K HA -0.222 4.098 4.320 -0.000 0.000 0.265 76 K C 1.056 177.715 176.600 0.099 0.000 1.060 76 K CA 0.749 57.124 56.287 0.146 0.000 0.767 76 K CB -1.398 31.225 32.500 0.204 0.000 1.241 76 K HN 1.252 nan 8.250 nan 0.000 0.486 77 G N -1.426 107.411 108.800 0.061 0.000 2.225 77 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 77 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 77 G C 0.187 175.123 174.900 0.060 0.000 0.988 77 G CA 0.122 45.249 45.100 0.046 0.000 0.625 77 G HN 0.252 nan 8.290 nan 0.000 0.527 78 V N 1.647 121.621 119.914 0.099 0.000 2.461 78 V HA 0.620 4.740 4.120 -0.000 0.000 0.275 78 V C 0.924 177.097 176.094 0.132 0.000 1.047 78 V CA 0.341 62.704 62.300 0.105 0.000 0.955 78 V CB 1.535 33.427 31.823 0.115 0.000 0.988 78 V HN 0.494 nan 8.190 nan 0.000 0.471 79 S N 6.171 121.925 115.700 0.090 0.000 2.537 79 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 79 S C -0.235 174.419 174.600 0.089 0.000 1.272 79 S CA -0.575 57.680 58.200 0.091 0.000 1.050 79 S CB 0.269 63.501 63.200 0.054 0.000 0.961 79 S HN 0.756 nan 8.310 nan 0.000 0.496 80 R N 2.288 122.855 120.500 0.112 0.000 2.740 80 R HA 0.307 4.647 4.340 -0.000 0.000 0.273 80 R C -1.369 174.934 176.300 0.005 0.000 0.998 80 R CA -0.782 55.345 56.100 0.045 0.000 0.900 80 R CB 1.789 32.091 30.300 0.002 0.000 1.223 80 R HN 0.694 nan 8.270 nan 0.000 0.466 81 E N 3.350 123.522 120.200 -0.047 0.000 2.081 81 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 81 E C -0.781 175.729 176.600 -0.150 0.000 0.986 81 E CA -0.329 56.018 56.400 -0.088 0.000 0.796 81 E CB 0.696 30.361 29.700 -0.057 0.000 1.085 81 E HN 0.337 nan 8.360 nan 0.000 0.398 82 L N 4.572 125.603 121.223 -0.319 0.000 2.357 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 82 L C -0.687 176.048 176.870 -0.226 0.000 1.080 82 L CA -0.844 53.774 54.840 -0.371 0.000 0.803 82 L CB 0.744 42.360 42.059 -0.738 0.000 1.174 82 L HN 0.606 nan 8.230 nan 0.000 0.443 83 Y N 3.257 123.433 120.300 -0.207 0.000 2.354 83 Y HA 0.546 5.096 4.550 -0.000 0.000 0.330 83 Y C -1.159 174.725 175.900 -0.027 0.000 1.011 83 Y CA -0.826 57.208 58.100 -0.111 0.000 1.099 83 Y CB 1.267 39.645 38.460 -0.137 0.000 1.179 83 Y HN 0.354 nan 8.280 nan 0.000 0.442 84 I N 9.111 129.449 120.570 -0.387 0.000 2.448 84 I HA 0.424 4.594 4.170 -0.000 0.000 0.281 84 I C -2.523 173.404 176.117 -0.316 0.000 1.027 84 I CA -2.408 58.759 61.300 -0.222 0.000 1.111 84 I CB 1.545 39.513 38.000 -0.054 0.000 1.236 84 I HN 0.467 nan 8.210 nan 0.000 0.452 85 P HA 0.100 nan 4.420 nan 0.000 0.268 85 P C 0.883 178.055 177.300 -0.213 0.000 1.205 85 P CA -0.341 62.701 63.100 -0.095 0.000 0.771 85 P CB 0.591 32.386 31.700 0.159 0.000 0.858 86 M N 3.705 123.187 119.600 -0.197 0.000 2.195 86 M HA -0.095 4.385 4.480 -0.000 0.000 0.260 86 M C 1.853 177.691 176.300 -0.770 0.000 1.066 86 M CA 2.098 57.175 55.300 -0.373 0.000 1.089 86 M CB -1.566 30.889 32.600 -0.242 0.000 1.377 86 M HN 0.483 nan 8.290 nan 0.000 0.411 87 G N -1.318 106.957 108.800 -0.876 0.000 2.470 87 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 87 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 87 G C 1.379 175.471 174.900 -1.348 0.000 1.121 87 G CA 0.788 45.109 45.100 -1.299 0.000 0.766 87 G HN 0.652 nan 8.290 nan 0.000 0.553 88 A N -0.034 122.104 122.820 -1.137 0.000 2.178 88 A HA 0.679 4.999 4.320 -0.000 0.000 0.211 88 A C 1.587 178.978 177.584 -0.322 0.000 1.157 88 A CA 0.812 52.421 52.037 -0.713 0.000 0.780 88 A CB -0.023 18.761 19.000 -0.360 0.000 0.828 88 A HN 0.637 nan 8.150 nan 0.000 0.476 89 A N 0.338 122.971 122.820 -0.312 0.000 2.376 89 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 89 A C 0.842 178.465 177.584 0.065 0.000 1.271 89 A CA -0.335 51.651 52.037 -0.086 0.000 0.926 89 A CB -0.244 18.698 19.000 -0.098 0.000 1.141 89 A HN 0.421 nan 8.150 nan 0.000 0.539 90 L N 1.452 122.752 121.223 0.129 0.000 2.354 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.212 90 L C 1.061 178.019 176.870 0.147 0.000 1.091 90 L CA 0.951 55.891 54.840 0.166 0.000 0.828 90 L CB -0.272 41.827 42.059 0.067 0.000 0.973 90 L HN 0.775 nan 8.230 nan 0.000 0.461 91 A N -0.154 122.700 122.820 0.056 0.000 2.567 91 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 91 A C -1.840 175.691 177.584 -0.089 0.000 1.048 91 A CA -0.373 51.498 52.037 -0.277 0.000 0.661 91 A CB 1.586 20.498 19.000 -0.147 0.000 1.288 91 A HN -0.026 nan 8.150 nan 0.000 0.424 92 I N 0.936 121.396 120.570 -0.183 0.000 2.607 92 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 92 I C -1.600 174.560 176.117 0.072 0.000 1.129 92 I CA -0.662 60.646 61.300 0.014 0.000 1.042 92 I CB 1.813 39.876 38.000 0.105 0.000 1.242 92 I HN 1.003 nan 8.210 nan 0.000 0.421 93 Y N 5.434 125.740 120.300 0.011 0.000 2.670 93 Y HA 0.849 5.399 4.550 -0.000 0.000 0.334 93 Y C -0.995 174.879 175.900 -0.044 0.000 1.185 93 Y CA -1.264 56.826 58.100 -0.018 0.000 1.053 93 Y CB 0.855 39.275 38.460 -0.068 0.000 1.298 93 Y HN 0.565 nan 8.280 nan 0.000 0.459 94 A N 2.851 125.671 122.820 -0.000 0.000 2.362 94 A HA 0.333 4.653 4.320 -0.000 0.000 0.276 94 A C 1.319 178.725 177.584 -0.296 0.000 1.153 94 A CA -0.435 51.449 52.037 -0.255 0.000 0.813 94 A CB 0.515 19.167 19.000 -0.580 0.000 1.081 94 A HN 0.926 nan 8.150 nan 0.000 0.507 95 R N 1.302 121.439 120.500 -0.606 0.000 2.127 95 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 95 R C 0.854 176.977 176.300 -0.293 0.000 1.134 95 R CA 2.194 57.858 56.100 -0.726 0.000 0.975 95 R CB -0.006 29.610 30.300 -1.139 0.000 0.865 95 R HN 0.867 nan 8.270 nan 0.000 0.447 96 E N 0.531 120.581 120.200 -0.249 0.000 2.072 96 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 96 E C 1.055 177.562 176.600 -0.155 0.000 0.982 96 E CA 1.578 57.889 56.400 -0.148 0.000 0.803 96 E CB 0.007 29.686 29.700 -0.035 0.000 0.755 96 E HN 0.590 nan 8.360 nan 0.000 0.453 97 N N -2.000 116.542 118.700 -0.263 0.000 2.116 97 N HA 0.126 4.866 4.740 -0.000 0.000 0.230 97 N C 0.933 176.359 175.510 -0.139 0.000 1.326 97 N CA 0.572 53.508 53.050 -0.190 0.000 0.867 97 N CB 0.662 39.017 38.487 -0.220 0.000 1.174 97 N HN 0.152 nan 8.380 nan 0.000 0.506 98 G N 0.227 108.975 108.800 -0.087 0.000 2.189 98 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 98 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 98 G C -0.334 174.550 174.900 -0.027 0.000 0.975 98 G CA 0.497 45.576 45.100 -0.036 0.000 0.644 98 G HN 0.614 nan 8.290 nan 0.000 0.537 99 D N 0.682 121.058 120.400 -0.040 0.000 2.382 99 D HA 0.560 5.200 4.640 -0.000 0.000 0.245 99 D C 0.972 177.360 176.300 0.147 0.000 1.120 99 D CA 1.773 55.801 54.000 0.046 0.000 0.890 99 D CB 0.734 41.620 40.800 0.144 0.000 1.201 99 D HN 1.082 nan 8.370 nan 0.000 0.433 100 G N 0.544 109.389 108.800 0.074 0.000 2.534 100 G HA2 0.308 4.268 3.960 -0.000 0.000 0.142 100 G HA3 0.308 4.268 3.960 -0.000 0.000 0.142 100 G C -1.555 173.124 174.900 -0.368 0.000 1.178 100 G CA 0.088 45.204 45.100 0.026 0.000 1.037 100 G HN 0.811 nan 8.290 nan 0.000 0.474 101 V N 0.771 120.325 119.914 -0.599 0.000 2.969 101 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 101 V C -1.182 174.500 176.094 -0.686 0.000 1.192 101 V CA -0.868 60.975 62.300 -0.762 0.000 0.962 101 V CB 1.933 32.964 31.823 -1.320 0.000 1.045 101 V HN 0.757 nan 8.190 nan 0.000 0.428 102 M N 6.438 125.751 119.600 -0.478 0.000 2.047 102 M HA 0.454 4.934 4.480 -0.000 0.000 0.342 102 M C -0.630 175.504 176.300 -0.276 0.000 1.058 102 M CA -0.094 54.990 55.300 -0.359 0.000 0.991 102 M CB 0.904 33.389 32.600 -0.191 0.000 1.474 102 M HN 0.563 nan 8.290 nan 0.000 0.419 103 F N 2.314 122.223 119.950 -0.068 0.000 2.607 103 F HA -0.024 4.503 4.527 0.000 0.000 0.374 103 F C 1.499 177.296 175.800 -0.004 0.000 1.104 103 F CA 0.059 58.037 58.000 -0.037 0.000 1.296 103 F CB 0.373 39.356 39.000 -0.029 0.000 1.085 103 F HN 0.429 nan 8.300 nan 0.000 0.584 104 E N 3.599 123.939 120.200 0.233 0.000 2.398 104 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 104 E C -2.055 174.643 176.600 0.164 0.000 1.046 104 E CA -1.692 54.796 56.400 0.146 0.000 0.908 104 E CB 0.114 29.884 29.700 0.117 0.000 0.963 104 E HN 0.242 nan 8.360 nan 0.000 0.431 105 P HA 0.072 nan 4.420 nan 0.000 0.235 105 P C -0.701 176.684 177.300 0.141 0.000 1.765 105 P CA 0.026 63.210 63.100 0.140 0.000 1.034 105 P CB -0.187 31.575 31.700 0.103 0.000 1.984 106 E N 1.476 121.782 120.200 0.177 0.000 2.493 106 E HA -0.139 4.211 4.350 -0.000 0.000 0.255 106 E C 1.316 177.937 176.600 0.036 0.000 0.999 106 E CA 0.104 56.555 56.400 0.084 0.000 0.934 106 E CB 0.547 30.269 29.700 0.035 0.000 0.940 106 E HN 0.331 nan 8.360 nan 0.000 0.473 107 E N 4.832 125.034 120.200 0.003 0.000 2.136 107 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 107 E C 1.505 178.085 176.600 -0.034 0.000 1.035 107 E CA 1.723 58.123 56.400 -0.000 0.000 0.838 107 E CB -0.243 29.450 29.700 -0.011 0.000 0.748 107 E HN 0.784 nan 8.360 nan 0.000 0.459 108 I N -0.573 119.905 120.570 -0.154 0.000 2.502 108 I HA -0.293 3.877 4.170 -0.000 0.000 0.258 108 I C 1.244 177.276 176.117 -0.142 0.000 1.172 108 I CA 1.401 62.576 61.300 -0.207 0.000 1.430 108 I CB -0.071 37.715 38.000 -0.357 0.000 1.086 108 I HN 0.275 nan 8.210 nan 0.000 0.440 109 Y N 0.374 120.727 120.300 0.088 0.000 2.511 109 Y HA 0.025 4.575 4.550 0.000 0.000 0.279 109 Y C 1.126 177.153 175.900 0.211 0.000 1.157 109 Y CA -0.784 57.412 58.100 0.160 0.000 1.300 109 Y CB -0.040 38.478 38.460 0.098 0.000 1.052 109 Y HN 0.180 nan 8.280 nan 0.000 0.529 110 D N 0.000 120.544 120.400 0.240 0.000 6.856 110 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 110 D CA 0.000 54.104 54.000 0.173 0.000 0.868 110 D CB 0.000 40.869 40.800 0.115 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683