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 1r5p_1_A DATA FIRST_RESID 7 DATA SEQUENCE TYVLKLYVAG NTPNSVRALK TLKNILEQEF QGIYALKVID VLKNPQLAEE DATA SEQUENCE DKILATPTLS KILPPPVRKI IGDLSDRERV LIGLDLLYEE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.516 174.700 -0.306 0.000 1.109 7 T CA 0.000 61.967 62.100 -0.222 0.000 1.349 7 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 8 Y N 2.466 122.738 120.300 -0.046 0.000 2.404 8 Y HA 0.494 5.045 4.550 0.000 0.000 0.344 8 Y C 0.636 176.580 175.900 0.072 0.000 0.995 8 Y CA -0.437 57.681 58.100 0.031 0.000 1.201 8 Y CB 1.035 39.506 38.460 0.019 0.000 1.151 8 Y HN 0.350 nan 8.280 nan 0.000 0.517 9 V N 6.124 126.129 119.914 0.152 0.000 2.406 9 V HA 0.108 4.228 4.120 0.000 0.000 0.272 9 V C -0.260 175.912 176.094 0.129 0.000 1.043 9 V CA -0.776 61.587 62.300 0.106 0.000 0.915 9 V CB 1.056 32.889 31.823 0.016 0.000 0.988 9 V HN 0.493 nan 8.190 nan 0.000 0.466 10 L N 6.966 128.255 121.223 0.110 0.000 2.283 10 L HA 0.420 4.760 4.340 0.000 0.000 0.287 10 L C 0.048 176.918 176.870 -0.001 0.000 1.073 10 L CA 0.210 55.082 54.840 0.054 0.000 0.822 10 L CB 0.244 42.297 42.059 -0.010 0.000 1.186 10 L HN 0.537 nan 8.230 nan 0.000 0.436 11 K N 6.628 127.025 120.400 -0.006 0.000 2.240 11 K HA 0.523 4.843 4.320 0.000 0.000 0.271 11 K C -1.168 175.350 176.600 -0.137 0.000 1.018 11 K CA -0.395 55.816 56.287 -0.126 0.000 0.874 11 K CB 1.304 33.718 32.500 -0.143 0.000 1.098 11 K HN 0.587 nan 8.250 nan 0.000 0.458 12 L N 4.544 125.641 121.223 -0.210 0.000 2.305 12 L HA 0.385 4.725 4.340 0.000 0.000 0.284 12 L C -0.935 175.819 176.870 -0.195 0.000 1.013 12 L CA -0.984 53.796 54.840 -0.100 0.000 0.819 12 L CB 0.539 42.566 42.059 -0.054 0.000 1.227 12 L HN 0.535 nan 8.230 nan 0.000 0.417 13 Y N 2.894 123.194 120.300 -0.001 0.000 2.341 13 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 13 Y C 0.368 176.268 175.900 -0.001 0.000 0.997 13 Y CA -0.776 57.324 58.100 0.000 0.000 1.149 13 Y CB 1.622 40.082 38.460 0.001 0.000 1.171 13 Y HN 0.328 nan 8.280 nan 0.000 0.494 14 V N -0.103 119.873 119.914 0.103 0.000 2.864 14 V HA 0.929 5.049 4.120 0.000 0.000 0.314 14 V C -0.156 175.972 176.094 0.057 0.000 1.073 14 V CA -1.395 60.943 62.300 0.063 0.000 0.956 14 V CB 1.767 33.604 31.823 0.024 0.000 1.023 14 V HN 0.800 nan 8.190 nan 0.000 0.435 15 A N 2.996 125.841 122.820 0.042 0.000 3.016 15 A HA 0.809 5.129 4.320 0.000 0.000 0.303 15 A C 1.037 178.635 177.584 0.022 0.000 1.507 15 A CA 0.360 52.417 52.037 0.033 0.000 1.196 15 A CB -1.112 17.904 19.000 0.026 0.000 1.169 15 A HN 2.790 nan 8.150 nan 0.000 0.544 16 G N 1.334 110.146 108.800 0.020 0.000 2.796 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.571 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.571 16 G C -0.715 174.191 174.900 0.009 0.000 1.370 16 G CA -0.394 44.713 45.100 0.012 0.000 0.856 16 G HN 0.816 nan 8.290 nan 0.000 0.538 17 N N -0.656 118.047 118.700 0.005 0.000 2.380 17 N HA 0.805 5.545 4.740 0.000 0.000 0.290 17 N C -0.180 175.331 175.510 0.002 0.000 1.236 17 N CA 0.125 53.176 53.050 0.002 0.000 0.780 17 N CB 2.215 40.701 38.487 -0.001 0.000 1.438 17 N HN 1.227 nan 8.380 nan 0.000 0.491 18 T N -3.517 111.038 114.554 0.001 0.000 2.896 18 T HA 0.411 4.762 4.350 0.000 0.000 0.297 18 T C -2.387 172.313 174.700 0.000 0.000 1.108 18 T CA -1.696 60.404 62.100 0.001 0.000 1.004 18 T CB 2.430 71.299 68.868 0.002 0.000 1.159 18 T HN -0.005 nan 8.240 nan 0.000 0.499 19 P HA -0.104 nan 4.420 nan 0.000 0.216 19 P C 1.398 178.698 177.300 -0.000 0.000 1.150 19 P CA 1.070 64.170 63.100 -0.000 0.000 0.843 19 P CB 0.046 31.746 31.700 0.000 0.000 0.787 20 N N -1.006 117.694 118.700 0.000 0.000 2.142 20 N HA -0.104 4.636 4.740 0.000 0.000 0.186 20 N C 1.854 177.364 175.510 -0.001 0.000 1.023 20 N CA 1.812 54.862 53.050 0.000 0.000 0.852 20 N CB -0.692 37.795 38.487 0.000 0.000 0.998 20 N HN 0.239 nan 8.380 nan 0.000 0.424 21 S N 0.716 116.416 115.700 -0.000 0.000 2.368 21 S HA -0.049 4.421 4.470 0.000 0.000 0.224 21 S C 2.233 176.831 174.600 -0.003 0.000 1.029 21 S CA 0.914 59.113 58.200 -0.001 0.000 0.988 21 S CB -0.746 62.453 63.200 -0.000 0.000 0.838 21 S HN 0.014 nan 8.310 nan 0.000 0.462 22 V N 2.002 121.914 119.914 -0.003 0.000 2.407 22 V HA -0.111 4.009 4.120 0.000 0.000 0.248 22 V C 2.982 179.074 176.094 -0.003 0.000 1.055 22 V CA 2.086 64.383 62.300 -0.004 0.000 1.049 22 V CB -0.842 30.979 31.823 -0.004 0.000 0.662 22 V HN 0.452 nan 8.190 nan 0.000 0.455 23 R N -0.270 120.229 120.500 -0.002 0.000 2.066 23 R HA -0.110 4.230 4.340 0.000 0.000 0.232 23 R C 2.417 178.716 176.300 -0.001 0.000 1.131 23 R CA 1.498 57.597 56.100 -0.001 0.000 0.955 23 R CB -0.485 29.815 30.300 -0.000 0.000 0.851 23 R HN 0.526 nan 8.270 nan 0.000 0.432 24 A N 0.748 123.567 122.820 -0.002 0.000 1.933 24 A HA -0.133 4.187 4.320 0.000 0.000 0.218 24 A C 2.104 179.685 177.584 -0.004 0.000 1.175 24 A CA 1.132 53.167 52.037 -0.002 0.000 0.628 24 A CB -0.477 18.521 19.000 -0.003 0.000 0.814 24 A HN 0.245 nan 8.150 nan 0.000 0.444 25 L N -0.867 120.352 121.223 -0.006 0.000 2.141 25 L HA -0.175 4.165 4.340 0.000 0.000 0.209 25 L C 2.524 179.390 176.870 -0.006 0.000 1.094 25 L CA 1.478 56.312 54.840 -0.010 0.000 0.763 25 L CB -0.326 41.725 42.059 -0.014 0.000 0.908 25 L HN 0.346 nan 8.230 nan 0.000 0.437 26 K N -0.736 119.662 120.400 -0.003 0.000 2.057 26 K HA -0.104 4.217 4.320 0.000 0.000 0.206 26 K C 2.100 178.703 176.600 0.005 0.000 1.050 26 K CA 1.659 57.947 56.287 0.001 0.000 0.935 26 K CB -0.228 32.273 32.500 0.001 0.000 0.715 26 K HN 0.229 nan 8.250 nan 0.000 0.439 27 T N 2.262 116.818 114.554 0.004 0.000 2.708 27 T HA -0.130 4.220 4.350 0.000 0.000 0.266 27 T C 1.759 176.465 174.700 0.010 0.000 1.037 27 T CA 0.933 63.037 62.100 0.007 0.000 1.146 27 T CB -0.212 68.659 68.868 0.005 0.000 0.865 27 T HN 0.176 nan 8.240 nan 0.000 0.435 28 L N 0.789 122.014 121.223 0.004 0.000 2.042 28 L HA -0.181 4.159 4.340 0.000 0.000 0.210 28 L C 2.637 179.513 176.870 0.011 0.000 1.076 28 L CA 1.756 56.597 54.840 0.001 0.000 0.749 28 L CB -0.315 41.736 42.059 -0.013 0.000 0.893 28 L HN 0.219 nan 8.230 nan 0.000 0.432 29 K N -0.275 120.131 120.400 0.011 0.000 2.026 29 K HA -0.211 4.110 4.320 0.000 0.000 0.208 29 K C 1.862 178.485 176.600 0.038 0.000 1.048 29 K CA 1.830 58.130 56.287 0.022 0.000 0.929 29 K CB -0.046 32.462 32.500 0.013 0.000 0.713 29 K HN 0.412 nan 8.250 nan 0.000 0.439 30 N N 0.902 119.621 118.700 0.031 0.000 2.142 30 N HA -0.135 4.605 4.740 0.000 0.000 0.186 30 N C 1.949 177.489 175.510 0.050 0.000 1.023 30 N CA 1.293 54.364 53.050 0.036 0.000 0.852 30 N CB -0.176 38.325 38.487 0.024 0.000 0.998 30 N HN 0.261 nan 8.380 nan 0.000 0.424 31 I N 1.215 121.815 120.570 0.050 0.000 2.226 31 I HA -0.231 3.939 4.170 0.000 0.000 0.245 31 I C 2.238 178.429 176.117 0.124 0.000 1.100 31 I CA 0.782 62.122 61.300 0.067 0.000 1.374 31 I CB -0.214 37.819 38.000 0.055 0.000 1.057 31 I HN 0.066 nan 8.210 nan 0.000 0.413 32 L N 0.368 121.667 121.223 0.127 0.000 1.989 32 L HA -0.245 4.096 4.340 0.000 0.000 0.211 32 L C 2.538 179.563 176.870 0.258 0.000 1.071 32 L CA 1.698 56.664 54.840 0.210 0.000 0.749 32 L CB -0.585 41.545 42.059 0.118 0.000 0.890 32 L HN 0.268 nan 8.230 nan 0.000 0.431 33 E N -0.621 119.674 120.200 0.158 0.000 2.110 33 E HA -0.292 4.058 4.350 0.000 0.000 0.193 33 E C 2.123 178.788 176.600 0.107 0.000 0.988 33 E CA 1.113 57.592 56.400 0.132 0.000 0.804 33 E CB -0.030 29.719 29.700 0.082 0.000 0.745 33 E HN 0.458 nan 8.360 nan 0.000 0.458 34 Q N 0.805 120.656 119.800 0.085 0.000 2.016 34 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 34 Q C 1.781 177.783 176.000 0.005 0.000 0.978 34 Q CA 1.497 57.324 55.803 0.041 0.000 0.833 34 Q CB 0.179 28.935 28.738 0.031 0.000 0.895 34 Q HN 0.276 nan 8.270 nan 0.000 0.427 35 E N -0.998 119.209 120.200 0.011 0.000 2.158 35 E HA -0.083 4.267 4.350 0.000 0.000 0.191 35 E C 0.884 177.201 176.600 -0.472 0.000 0.982 35 E CA 0.562 56.828 56.400 -0.222 0.000 0.823 35 E CB 0.249 29.809 29.700 -0.233 0.000 0.766 35 E HN 0.344 nan 8.360 nan 0.000 0.468 36 F N 0.585 120.600 119.950 0.109 0.000 2.683 36 F HA 0.172 4.699 4.527 0.000 0.000 0.306 36 F C 0.175 176.029 175.800 0.090 0.000 1.102 36 F CA -0.383 57.699 58.000 0.136 0.000 1.244 36 F CB 0.609 39.788 39.000 0.299 0.000 1.029 36 F HN -0.284 nan 8.300 nan 0.000 0.545 37 Q N 0.890 120.783 119.800 0.155 0.000 2.385 37 Q HA -0.264 4.076 4.340 0.000 0.000 0.311 37 Q C 1.487 177.551 176.000 0.106 0.000 1.259 37 Q CA 1.216 57.078 55.803 0.099 0.000 0.921 37 Q CB -1.871 26.898 28.738 0.052 0.000 1.209 37 Q HN 0.849 nan 8.270 nan 0.000 0.473 38 G N -0.998 107.884 108.800 0.136 0.000 2.213 38 G HA2 -0.330 3.630 3.960 0.000 0.000 0.226 38 G HA3 -0.330 3.630 3.960 0.000 0.000 0.226 38 G C 0.808 175.756 174.900 0.081 0.000 0.992 38 G CA 0.171 45.328 45.100 0.095 0.000 0.632 38 G HN 0.432 nan 8.290 nan 0.000 0.511 39 I N -0.225 120.402 120.570 0.095 0.000 2.361 39 I HA 0.041 4.211 4.170 0.000 0.000 0.251 39 I C 0.982 176.992 176.117 -0.179 0.000 1.133 39 I CA 1.184 62.459 61.300 -0.042 0.000 1.413 39 I CB -0.096 37.850 38.000 -0.090 0.000 1.073 39 I HN 0.292 nan 8.210 nan 0.000 0.424 40 Y N -0.330 120.043 120.300 0.122 0.000 2.446 40 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 40 Y C 0.034 175.964 175.900 0.050 0.000 0.984 40 Y CA -1.051 57.090 58.100 0.067 0.000 1.058 40 Y CB 1.563 40.004 38.460 -0.032 0.000 1.220 40 Y HN -0.155 nan 8.280 nan 0.000 0.455 41 A N 2.588 125.531 122.820 0.205 0.000 2.401 41 A HA 0.755 5.075 4.320 0.000 0.000 0.310 41 A C -2.092 175.537 177.584 0.074 0.000 1.075 41 A CA -0.710 51.389 52.037 0.103 0.000 0.746 41 A CB 1.491 20.517 19.000 0.043 0.000 1.277 41 A HN 0.666 nan 8.150 nan 0.000 0.425 42 L N 1.136 122.380 121.223 0.035 0.000 2.295 42 L HA 0.692 5.032 4.340 0.000 0.000 0.285 42 L C -0.132 176.723 176.870 -0.025 0.000 1.035 42 L CA -0.072 54.768 54.840 0.001 0.000 0.806 42 L CB 1.164 43.220 42.059 -0.006 0.000 1.214 42 L HN 0.688 nan 8.230 nan 0.000 0.426 43 K N 4.297 124.664 120.400 -0.055 0.000 2.463 43 K HA 0.630 4.950 4.320 0.000 0.000 0.255 43 K C -1.885 174.632 176.600 -0.138 0.000 0.942 43 K CA -0.678 55.556 56.287 -0.087 0.000 0.814 43 K CB 1.723 34.165 32.500 -0.097 0.000 1.122 43 K HN 0.474 nan 8.250 nan 0.000 0.425 44 V N 6.053 125.894 119.914 -0.121 0.000 2.370 44 V HA 0.387 4.508 4.120 0.000 0.000 0.279 44 V C -0.466 175.532 176.094 -0.160 0.000 1.029 44 V CA -0.768 61.449 62.300 -0.137 0.000 0.870 44 V CB 1.072 32.849 31.823 -0.077 0.000 0.984 44 V HN 0.649 nan 8.190 nan 0.000 0.451 45 I N 4.242 124.665 120.570 -0.244 0.000 2.354 45 I HA 0.328 4.498 4.170 0.000 0.000 0.286 45 I C -0.080 176.004 176.117 -0.055 0.000 1.007 45 I CA -0.114 61.076 61.300 -0.183 0.000 1.167 45 I CB 1.415 39.222 38.000 -0.321 0.000 1.320 45 I HN 0.476 nan 8.210 nan 0.000 0.458 46 D N 5.818 126.208 120.400 -0.017 0.000 2.411 46 D HA 0.099 4.739 4.640 0.000 0.000 0.225 46 D C 1.192 177.515 176.300 0.039 0.000 1.156 46 D CA -0.307 53.701 54.000 0.014 0.000 0.874 46 D CB 1.364 42.165 40.800 0.003 0.000 1.034 46 D HN 0.374 nan 8.370 nan 0.000 0.502 47 V N 2.466 122.421 119.914 0.067 0.000 3.078 47 V HA -0.111 4.009 4.120 0.000 0.000 0.265 47 V C 1.608 177.726 176.094 0.041 0.000 1.122 47 V CA 0.782 63.123 62.300 0.069 0.000 1.141 47 V CB -0.576 31.296 31.823 0.081 0.000 0.735 47 V HN 0.378 nan 8.190 nan 0.000 0.498 48 L N -0.189 121.052 121.223 0.031 0.000 2.418 48 L HA 0.160 4.500 4.340 0.000 0.000 0.218 48 L C 2.432 179.312 176.870 0.017 0.000 1.125 48 L CA 1.430 56.282 54.840 0.021 0.000 0.835 48 L CB -0.628 41.441 42.059 0.016 0.000 0.953 48 L HN 0.357 nan 8.230 nan 0.000 0.454 49 K N -0.732 119.679 120.400 0.018 0.000 2.225 49 K HA 0.167 4.487 4.320 0.000 0.000 0.204 49 K C 0.099 176.709 176.600 0.016 0.000 1.047 49 K CA 0.432 56.727 56.287 0.013 0.000 0.970 49 K CB 0.249 32.754 32.500 0.008 0.000 0.939 49 K HN 0.145 nan 8.250 nan 0.000 0.472 50 N N 1.657 120.371 118.700 0.024 0.000 2.841 50 N HA 0.113 4.853 4.740 0.000 0.000 0.257 50 N C -2.218 173.321 175.510 0.047 0.000 1.396 50 N CA -1.142 51.926 53.050 0.030 0.000 0.823 50 N CB 1.512 40.015 38.487 0.026 0.000 1.162 50 N HN -0.012 nan 8.380 nan 0.000 0.503 51 P HA -0.163 nan 4.420 nan 0.000 0.216 51 P C -0.238 177.088 177.300 0.043 0.000 1.153 51 P CA 1.063 64.189 63.100 0.043 0.000 0.848 51 P CB 0.345 32.061 31.700 0.027 0.000 0.787 52 Q N 0.411 120.231 119.800 0.034 0.000 2.262 52 Q HA 0.205 4.545 4.340 0.000 0.000 0.272 52 Q C 0.065 176.091 176.000 0.043 0.000 1.076 52 Q CA 0.175 55.996 55.803 0.029 0.000 0.905 52 Q CB -0.117 28.634 28.738 0.021 0.000 1.182 52 Q HN 0.224 nan 8.270 nan 0.000 0.390 53 L N 2.208 123.452 121.223 0.035 0.000 2.453 53 L HA 0.278 4.618 4.340 0.000 0.000 0.272 53 L C 0.494 177.388 176.870 0.041 0.000 1.182 53 L CA -0.446 54.423 54.840 0.049 0.000 0.858 53 L CB 0.485 42.545 42.059 0.001 0.000 1.120 53 L HN 0.699 nan 8.230 nan 0.000 0.474 54 A N 2.645 125.499 122.820 0.056 0.000 2.246 54 A HA 0.285 4.605 4.320 0.000 0.000 0.291 54 A C 1.086 178.691 177.584 0.035 0.000 1.103 54 A CA -0.553 51.508 52.037 0.040 0.000 0.844 54 A CB 0.411 19.436 19.000 0.041 0.000 1.136 54 A HN 0.809 nan 8.150 nan 0.000 0.500 55 E N 0.847 121.062 120.200 0.026 0.000 2.170 55 E HA -0.308 4.042 4.350 0.000 0.000 0.229 55 E C 1.587 178.203 176.600 0.026 0.000 1.074 55 E CA 2.322 58.735 56.400 0.022 0.000 0.930 55 E CB -0.527 29.185 29.700 0.019 0.000 0.806 55 E HN 0.913 nan 8.360 nan 0.000 0.478 56 E N 1.358 121.580 120.200 0.036 0.000 2.442 56 E HA -0.061 4.289 4.350 0.000 0.000 0.195 56 E C -0.421 176.215 176.600 0.060 0.000 1.030 56 E CA -0.021 56.405 56.400 0.043 0.000 0.869 56 E CB 0.100 29.827 29.700 0.045 0.000 0.857 56 E HN 0.014 nan 8.360 nan 0.000 0.505 57 D N 2.891 123.336 120.400 0.074 0.000 2.425 57 D HA 0.080 4.720 4.640 0.000 0.000 0.247 57 D C -0.109 176.209 176.300 0.030 0.000 1.147 57 D CA 0.637 54.709 54.000 0.119 0.000 0.879 57 D CB 1.008 41.906 40.800 0.162 0.000 1.179 57 D HN 0.294 nan 8.370 nan 0.000 0.456 58 K N 0.563 120.956 120.400 -0.011 0.000 2.551 58 K HA 0.614 4.934 4.320 0.000 0.000 0.269 58 K C -1.334 175.096 176.600 -0.282 0.000 0.949 58 K CA -0.852 55.361 56.287 -0.124 0.000 0.849 58 K CB 1.394 33.867 32.500 -0.046 0.000 1.411 58 K HN 0.245 nan 8.250 nan 0.000 0.432 59 I N 3.219 123.575 120.570 -0.357 0.000 2.389 59 I HA 0.343 4.513 4.170 0.000 0.000 0.288 59 I C -0.589 175.431 176.117 -0.162 0.000 0.999 59 I CA -1.046 60.008 61.300 -0.410 0.000 1.129 59 I CB 1.379 39.031 38.000 -0.580 0.000 1.288 59 I HN 0.394 nan 8.210 nan 0.000 0.444 60 L N 4.736 125.918 121.223 -0.069 0.000 2.334 60 L HA 0.685 5.025 4.340 0.000 0.000 0.272 60 L C 0.663 177.526 176.870 -0.013 0.000 1.020 60 L CA -0.906 53.916 54.840 -0.029 0.000 0.812 60 L CB 1.695 43.754 42.059 -0.001 0.000 1.264 60 L HN 0.657 nan 8.230 nan 0.000 0.439 61 A N 1.019 123.832 122.820 -0.012 0.000 2.540 61 A HA 0.126 4.446 4.320 0.000 0.000 0.239 61 A C 1.218 178.805 177.584 0.005 0.000 1.061 61 A CA 0.053 52.087 52.037 -0.005 0.000 0.758 61 A CB 0.127 19.123 19.000 -0.007 0.000 0.991 61 A HN 0.890 nan 8.150 nan 0.000 0.502 62 T N 3.735 118.295 114.554 0.009 0.000 2.720 62 T HA -0.085 4.266 4.350 0.000 0.000 0.268 62 T C -0.558 174.143 174.700 0.001 0.000 1.037 62 T CA 2.084 64.191 62.100 0.010 0.000 1.144 62 T CB -0.889 67.985 68.868 0.011 0.000 0.864 62 T HN 0.731 nan 8.240 nan 0.000 0.444 63 P HA -0.100 nan 4.420 nan 0.000 0.219 63 P C 1.585 178.883 177.300 -0.005 0.000 1.146 63 P CA 1.182 64.279 63.100 -0.004 0.000 0.808 63 P CB -0.178 31.520 31.700 -0.003 0.000 0.779 64 T N -0.148 114.404 114.554 -0.003 0.000 2.590 64 T HA -0.044 4.307 4.350 0.000 0.000 0.257 64 T C 1.916 176.613 174.700 -0.004 0.000 1.080 64 T CA 0.948 63.046 62.100 -0.003 0.000 1.180 64 T CB -0.744 68.123 68.868 -0.002 0.000 0.865 64 T HN -0.069 nan 8.240 nan 0.000 0.403 65 L N 1.635 122.857 121.223 -0.001 0.000 2.275 65 L HA -0.023 4.318 4.340 0.000 0.000 0.215 65 L C 2.949 179.807 176.870 -0.020 0.000 1.119 65 L CA 1.307 56.144 54.840 -0.005 0.000 0.790 65 L CB -0.566 41.497 42.059 0.007 0.000 0.919 65 L HN 0.497 nan 8.230 nan 0.000 0.443 66 S N -0.187 115.501 115.700 -0.019 0.000 2.400 66 S HA -0.288 4.182 4.470 0.000 0.000 0.232 66 S C 1.960 176.537 174.600 -0.038 0.000 1.025 66 S CA 1.287 59.468 58.200 -0.032 0.000 0.993 66 S CB -0.319 62.867 63.200 -0.023 0.000 0.808 66 S HN 0.350 nan 8.310 nan 0.000 0.478 67 K N 1.287 121.670 120.400 -0.027 0.000 2.281 67 K HA 0.014 4.334 4.320 0.000 0.000 0.203 67 K C 1.796 178.376 176.600 -0.033 0.000 1.046 67 K CA 1.436 57.708 56.287 -0.025 0.000 0.938 67 K CB -0.428 32.062 32.500 -0.016 0.000 0.737 67 K HN 0.834 nan 8.250 nan 0.000 0.458 68 I N -1.582 118.962 120.570 -0.043 0.000 3.793 68 I HA 0.147 4.317 4.170 0.000 0.000 0.315 68 I C -0.097 175.966 176.117 -0.089 0.000 1.275 68 I CA -0.333 60.936 61.300 -0.051 0.000 1.214 68 I CB 0.091 38.064 38.000 -0.045 0.000 1.018 68 I HN -0.132 nan 8.210 nan 0.000 0.439 69 L N 1.215 122.370 121.223 -0.112 0.000 2.400 69 L HA 0.556 4.897 4.340 0.000 0.000 0.264 69 L C -2.162 174.615 176.870 -0.156 0.000 1.061 69 L CA -2.044 52.679 54.840 -0.196 0.000 0.799 69 L CB 0.292 42.229 42.059 -0.202 0.000 1.240 69 L HN -0.172 nan 8.230 nan 0.000 0.461 70 P HA 0.049 nan 4.420 nan 0.000 0.265 70 P C -2.088 175.197 177.300 -0.024 0.000 1.193 70 P CA -0.770 62.290 63.100 -0.066 0.000 0.765 70 P CB 0.280 31.946 31.700 -0.056 0.000 0.823 71 P HA -0.200 nan 4.420 nan 0.000 0.217 71 P C -0.979 176.325 177.300 0.007 0.000 1.162 71 P CA 2.636 65.743 63.100 0.011 0.000 0.901 71 P CB -1.545 30.171 31.700 0.026 0.000 0.793 72 P HA -0.073 nan 4.420 nan 0.000 0.220 72 P C 1.505 178.802 177.300 -0.004 0.000 1.148 72 P CA 1.213 64.320 63.100 0.013 0.000 0.803 72 P CB -0.386 31.331 31.700 0.027 0.000 0.782 73 V N 1.123 121.025 119.914 -0.020 0.000 2.358 73 V HA -0.184 3.936 4.120 0.000 0.000 0.246 73 V C 2.830 178.896 176.094 -0.047 0.000 1.047 73 V CA 1.753 64.023 62.300 -0.050 0.000 1.035 73 V CB -1.111 30.646 31.823 -0.111 0.000 0.658 73 V HN 0.065 nan 8.190 nan 0.000 0.452 74 R N 0.223 120.697 120.500 -0.044 0.000 2.091 74 R HA -0.174 4.166 4.340 0.000 0.000 0.238 74 R C 2.465 178.753 176.300 -0.021 0.000 1.136 74 R CA 1.385 57.464 56.100 -0.034 0.000 0.959 74 R CB -0.433 29.849 30.300 -0.029 0.000 0.856 74 R HN 0.352 nan 8.270 nan 0.000 0.437 75 K N 1.643 122.035 120.400 -0.014 0.000 2.002 75 K HA -0.130 4.190 4.320 0.000 0.000 0.209 75 K C 1.988 178.583 176.600 -0.009 0.000 1.048 75 K CA 1.500 57.782 56.287 -0.008 0.000 0.930 75 K CB -0.208 32.289 32.500 -0.004 0.000 0.714 75 K HN 0.159 nan 8.250 nan 0.000 0.438 76 I N 1.051 121.615 120.570 -0.011 0.000 2.226 76 I HA -0.290 3.880 4.170 0.000 0.000 0.245 76 I C 2.419 178.530 176.117 -0.010 0.000 1.100 76 I CA 1.060 62.354 61.300 -0.009 0.000 1.374 76 I CB -0.170 37.823 38.000 -0.011 0.000 1.057 76 I HN 0.131 nan 8.210 nan 0.000 0.413 77 I N 0.574 121.134 120.570 -0.016 0.000 2.361 77 I HA -0.223 3.947 4.170 0.000 0.000 0.251 77 I C 2.596 178.709 176.117 -0.007 0.000 1.133 77 I CA 1.507 62.799 61.300 -0.013 0.000 1.413 77 I CB -0.792 37.196 38.000 -0.020 0.000 1.073 77 I HN 0.292 nan 8.210 nan 0.000 0.424 78 G N 0.386 109.181 108.800 -0.008 0.000 2.402 78 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 78 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 78 G C 1.250 176.149 174.900 -0.002 0.000 1.162 78 G CA 0.744 45.841 45.100 -0.005 0.000 0.777 78 G HN 0.279 nan 8.290 nan 0.000 0.539 79 D N 0.666 121.064 120.400 -0.003 0.000 2.097 79 D HA -0.055 4.585 4.640 0.000 0.000 0.197 79 D C 2.663 178.963 176.300 0.000 0.000 0.984 79 D CA 0.464 54.463 54.000 -0.001 0.000 0.826 79 D CB -0.378 40.421 40.800 -0.002 0.000 0.973 79 D HN 0.272 nan 8.370 nan 0.000 0.460 80 L N 0.362 121.585 121.223 -0.000 0.000 2.127 80 L HA -0.154 4.186 4.340 0.000 0.000 0.211 80 L C 2.487 179.360 176.870 0.005 0.000 1.089 80 L CA 0.846 55.688 54.840 0.002 0.000 0.757 80 L CB -0.316 41.744 42.059 0.001 0.000 0.899 80 L HN 0.010 nan 8.230 nan 0.000 0.434 81 S N -0.655 115.048 115.700 0.005 0.000 2.356 81 S HA -0.109 4.362 4.470 0.000 0.000 0.219 81 S C 1.530 176.132 174.600 0.005 0.000 1.036 81 S CA 1.074 59.278 58.200 0.007 0.000 0.965 81 S CB 0.065 63.268 63.200 0.006 0.000 0.864 81 S HN 0.393 nan 8.310 nan 0.000 0.471 82 D N 0.256 120.658 120.400 0.003 0.000 2.277 82 D HA 0.162 4.802 4.640 0.000 0.000 0.209 82 D C 2.210 178.511 176.300 0.002 0.000 0.970 82 D CA 0.414 54.416 54.000 0.002 0.000 0.874 82 D CB -0.076 40.724 40.800 0.001 0.000 0.982 82 D HN 0.311 nan 8.370 nan 0.000 0.504 83 R N 0.473 120.974 120.500 0.002 0.000 2.048 83 R HA 0.049 4.389 4.340 0.000 0.000 0.221 83 R C 1.860 178.162 176.300 0.002 0.000 1.174 83 R CA 0.608 56.709 56.100 0.002 0.000 0.971 83 R CB 0.183 30.484 30.300 0.001 0.000 0.863 83 R HN -0.020 nan 8.270 nan 0.000 0.439 84 E N 0.496 120.698 120.200 0.003 0.000 2.216 84 E HA -0.042 4.308 4.350 0.000 0.000 0.192 84 E C 0.296 176.899 176.600 0.005 0.000 0.988 84 E CA 0.258 56.660 56.400 0.004 0.000 0.834 84 E CB 0.185 29.887 29.700 0.003 0.000 0.772 84 E HN 0.128 nan 8.360 nan 0.000 0.479 85 R N -0.602 119.901 120.500 0.006 0.000 3.875 85 R HA -0.148 4.192 4.340 0.000 0.000 0.321 85 R C 1.382 177.688 176.300 0.011 0.000 1.196 85 R CA 0.957 57.062 56.100 0.007 0.000 0.868 85 R CB -3.024 27.279 30.300 0.006 0.000 1.333 85 R HN 0.301 nan 8.270 nan 0.000 0.522 86 V N -3.355 116.566 119.914 0.012 0.000 3.307 86 V HA 0.213 4.333 4.120 0.000 0.000 0.253 86 V C 1.122 177.231 176.094 0.025 0.000 1.149 86 V CA 0.299 62.608 62.300 0.016 0.000 1.112 86 V CB 0.036 31.867 31.823 0.013 0.000 0.777 86 V HN 0.087 nan 8.190 nan 0.000 0.464 87 L N 1.301 122.538 121.223 0.024 0.000 2.369 87 L HA 0.439 4.779 4.340 0.000 0.000 0.279 87 L C 0.868 177.763 176.870 0.041 0.000 1.108 87 L CA 0.483 55.344 54.840 0.036 0.000 0.852 87 L CB 0.577 42.653 42.059 0.028 0.000 1.169 87 L HN 0.128 nan 8.230 nan 0.000 0.452 88 I N 3.492 124.099 120.570 0.062 0.000 2.296 88 I HA 0.233 4.403 4.170 0.000 0.000 0.242 88 I C 1.254 177.396 176.117 0.041 0.000 1.087 88 I CA 0.904 62.232 61.300 0.048 0.000 1.393 88 I CB -0.267 37.767 38.000 0.057 0.000 1.093 88 I HN 0.757 nan 8.210 nan 0.000 0.421 89 G N -0.153 108.697 108.800 0.083 0.000 2.494 89 G HA2 0.551 4.511 3.960 0.000 0.000 0.308 89 G HA3 0.551 4.511 3.960 0.000 0.000 0.308 89 G C -1.913 173.089 174.900 0.170 0.000 1.263 89 G CA -0.330 44.813 45.100 0.071 0.000 0.840 89 G HN 0.040 nan 8.290 nan 0.000 0.479 90 L N -2.963 118.355 121.223 0.158 0.000 2.801 90 L HA 1.024 5.365 4.340 0.000 0.000 0.264 90 L C -1.473 175.521 176.870 0.207 0.000 1.086 90 L CA -1.097 53.882 54.840 0.231 0.000 0.920 90 L CB 1.488 43.612 42.059 0.109 0.000 1.529 90 L HN 0.681 nan 8.230 nan 0.000 0.399 91 D N -0.751 119.777 120.400 0.214 0.000 2.622 91 D HA 0.720 5.360 4.640 0.000 0.000 0.255 91 D C -2.103 174.277 176.300 0.133 0.000 1.246 91 D CA -0.185 53.918 54.000 0.172 0.000 0.795 91 D CB 2.448 43.390 40.800 0.236 0.000 1.369 91 D HN 0.857 nan 8.370 nan 0.000 0.425 92 L N 2.241 123.542 121.223 0.130 0.000 2.446 92 L HA 0.637 4.977 4.340 0.000 0.000 0.268 92 L C -1.946 175.047 176.870 0.205 0.000 0.975 92 L CA -0.220 54.715 54.840 0.158 0.000 0.848 92 L CB 1.107 43.244 42.059 0.131 0.000 1.225 92 L HN 0.439 nan 8.230 nan 0.000 0.410 93 L N 4.543 125.897 121.223 0.218 0.000 2.408 93 L HA 0.438 4.778 4.340 0.000 0.000 0.268 93 L C -1.198 175.784 176.870 0.186 0.000 0.986 93 L CA -0.965 54.001 54.840 0.210 0.000 0.820 93 L CB 2.197 44.332 42.059 0.126 0.000 1.303 93 L HN 0.590 nan 8.230 nan 0.000 0.411 94 Y N 2.759 123.057 120.300 -0.004 0.000 2.359 94 Y HA 0.391 4.941 4.550 0.000 0.000 0.330 94 Y C -0.199 175.593 175.900 -0.180 0.000 1.143 94 Y CA 0.407 58.303 58.100 -0.339 0.000 1.318 94 Y CB 0.778 38.916 38.460 -0.537 0.000 1.234 94 Y HN 0.596 nan 8.280 nan 0.000 0.522 95 E N 2.884 122.531 120.200 -0.922 0.000 2.435 95 E HA 0.417 4.767 4.350 0.000 0.000 0.272 95 E C -1.636 174.492 176.600 -0.787 0.000 1.031 95 E CA -1.082 54.907 56.400 -0.686 0.000 0.872 95 E CB 2.087 31.612 29.700 -0.292 0.000 1.588 95 E HN 0.534 nan 8.360 nan 0.000 0.460 96 E N 0.000 119.937 120.200 -0.438 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.212 56.400 -0.313 0.000 0.976 96 E CB 0.000 29.510 29.700 -0.317 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440