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 1t0q_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.793 174.700 0.155 0.000 1.109 3 T CA 0.000 62.151 62.100 0.084 0.000 1.349 3 T CB 0.000 68.891 68.868 0.039 0.000 0.612 4 F N 5.667 125.610 119.950 -0.012 0.000 2.536 4 F HA 0.639 5.166 4.527 -0.001 0.000 0.322 4 F C -2.580 173.215 175.800 -0.008 0.000 1.144 4 F CA -1.975 56.018 58.000 -0.012 0.000 0.924 4 F CB 2.271 41.261 39.000 -0.017 0.000 1.181 4 F HN 0.204 nan 8.300 nan 0.000 0.438 5 P HA 0.498 nan 4.420 nan 0.000 0.288 5 P C -1.319 175.795 177.300 -0.311 0.000 1.267 5 P CA -0.240 62.685 63.100 -0.291 0.000 0.815 5 P CB 2.208 33.747 31.700 -0.268 0.000 0.989 6 I N -0.522 119.998 120.570 -0.084 0.000 2.994 6 I HA 0.568 4.738 4.170 -0.000 0.000 0.306 6 I C -0.732 175.377 176.117 -0.013 0.000 1.195 6 I CA -1.508 59.789 61.300 -0.005 0.000 1.001 6 I CB 1.607 39.686 38.000 0.132 0.000 1.244 6 I HN -0.007 nan 8.210 nan 0.000 0.437 7 M N 2.714 122.308 119.600 -0.009 0.000 2.129 7 M HA 0.393 4.872 4.480 -0.000 0.000 0.348 7 M C -0.077 176.218 176.300 -0.007 0.000 1.116 7 M CA -0.241 55.039 55.300 -0.032 0.000 1.022 7 M CB 0.855 33.417 32.600 -0.063 0.000 1.599 7 M HN 0.811 nan 8.290 nan 0.000 0.449 8 S N 3.225 118.928 115.700 0.005 0.000 2.430 8 S HA 0.314 4.783 4.470 -0.000 0.000 0.289 8 S C -0.205 174.413 174.600 0.030 0.000 1.143 8 S CA -0.486 57.745 58.200 0.052 0.000 1.067 8 S CB 0.069 63.343 63.200 0.123 0.000 0.964 8 S HN 0.634 nan 8.310 nan 0.000 0.485 9 N N 5.020 123.729 118.700 0.015 0.000 2.816 9 N HA 0.255 4.995 4.740 -0.000 0.000 0.236 9 N C -1.381 174.155 175.510 0.043 0.000 1.076 9 N CA -0.606 52.442 53.050 -0.004 0.000 0.902 9 N CB -0.212 38.233 38.487 -0.070 0.000 1.149 9 N HN 0.584 nan 8.380 nan 0.000 0.506 10 F N 1.551 121.481 119.950 -0.032 0.000 2.467 10 F HA 0.135 4.662 4.527 -0.000 0.000 0.362 10 F C 1.169 176.972 175.800 0.005 0.000 1.090 10 F CA -0.490 57.494 58.000 -0.027 0.000 1.202 10 F CB 0.578 39.570 39.000 -0.012 0.000 1.113 10 F HN 0.386 nan 8.300 nan 0.000 0.541 11 E N 5.510 125.616 120.200 -0.156 0.000 2.529 11 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 11 E C 0.491 177.269 176.600 0.298 0.000 0.966 11 E CA 0.348 56.776 56.400 0.047 0.000 0.937 11 E CB 0.301 29.981 29.700 -0.035 0.000 0.923 11 E HN 0.836 nan 8.360 nan 0.000 0.468 12 R N 1.181 121.824 120.500 0.238 0.000 3.785 12 R HA -0.191 4.149 4.340 -0.000 0.000 0.476 12 R C 0.013 176.456 176.300 0.239 0.000 0.905 12 R CA 1.224 57.469 56.100 0.241 0.000 1.412 12 R CB -1.479 28.994 30.300 0.289 0.000 2.077 12 R HN 0.639 nan 8.270 nan 0.000 0.504 13 D N -0.059 120.497 120.400 0.260 0.000 2.433 13 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 13 D C 0.880 177.315 176.300 0.226 0.000 1.226 13 D CA 0.012 54.153 54.000 0.234 0.000 1.015 13 D CB 0.442 41.357 40.800 0.193 0.000 1.091 13 D HN 0.048 nan 8.370 nan 0.000 0.527 14 F N -0.393 119.592 119.950 0.059 0.000 2.724 14 F HA 0.384 4.911 4.527 -0.000 0.000 0.306 14 F C -0.290 175.528 175.800 0.031 0.000 1.100 14 F CA -0.394 57.631 58.000 0.041 0.000 1.255 14 F CB 0.420 39.435 39.000 0.026 0.000 1.072 14 F HN 0.055 nan 8.300 nan 0.000 0.589 15 V N 2.108 121.489 119.914 -0.889 0.000 3.007 15 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 15 V C -0.674 175.193 176.094 -0.377 0.000 1.120 15 V CA -1.304 60.508 62.300 -0.812 0.000 0.980 15 V CB 2.511 33.531 31.823 -1.338 0.000 1.033 15 V HN 0.156 nan 8.190 nan 0.000 0.429 16 I N 4.848 125.261 120.570 -0.262 0.000 2.428 16 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 16 I C -0.040 175.982 176.117 -0.157 0.000 1.019 16 I CA -0.228 60.972 61.300 -0.167 0.000 1.351 16 I CB 1.379 39.283 38.000 -0.160 0.000 1.412 16 I HN 0.655 nan 8.210 nan 0.000 0.513 17 Q N 4.199 123.932 119.800 -0.111 0.000 2.433 17 Q HA 0.498 4.837 4.340 -0.000 0.000 0.279 17 Q C -1.112 174.826 176.000 -0.104 0.000 1.105 17 Q CA -1.098 54.634 55.803 -0.120 0.000 0.815 17 Q CB 3.025 31.686 28.738 -0.128 0.000 1.403 17 Q HN 0.422 nan 8.270 nan 0.000 0.435 18 L N 1.587 122.733 121.223 -0.128 0.000 2.313 18 L HA 0.354 4.693 4.340 -0.000 0.000 0.282 18 L C -1.380 175.412 176.870 -0.129 0.000 1.092 18 L CA 0.085 54.858 54.840 -0.112 0.000 0.831 18 L CB 0.813 42.806 42.059 -0.109 0.000 1.159 18 L HN 0.395 nan 8.230 nan 0.000 0.442 19 V N 7.723 127.602 119.914 -0.059 0.000 2.419 19 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 19 V C -2.220 173.890 176.094 0.027 0.000 1.017 19 V CA -1.136 61.162 62.300 -0.002 0.000 0.844 19 V CB 1.511 33.387 31.823 0.089 0.000 1.011 19 V HN 0.739 nan 8.190 nan 0.000 0.429 20 P HA 0.315 nan 4.420 nan 0.000 0.276 20 P C -0.486 176.853 177.300 0.065 0.000 1.235 20 P CA 0.198 63.314 63.100 0.027 0.000 0.772 20 P CB 1.895 33.600 31.700 0.009 0.000 0.871 21 V N 0.155 120.129 119.914 0.099 0.000 3.164 21 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 21 V C -0.618 175.542 176.094 0.111 0.000 1.188 21 V CA -1.027 61.336 62.300 0.104 0.000 1.058 21 V CB 1.763 33.661 31.823 0.126 0.000 1.110 21 V HN 0.374 nan 8.190 nan 0.000 0.453 22 D N -0.376 120.066 120.400 0.070 0.000 2.198 22 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 22 D C 1.280 177.588 176.300 0.013 0.000 1.010 22 D CA 0.280 54.309 54.000 0.050 0.000 0.880 22 D CB 2.227 43.038 40.800 0.019 0.000 1.209 22 D HN 0.964 nan 8.370 nan 0.000 0.451 23 T N -0.075 114.474 114.554 -0.008 0.000 2.929 23 T HA -0.116 4.233 4.350 -0.000 0.000 0.271 23 T C 1.028 175.667 174.700 -0.101 0.000 1.085 23 T CA 0.867 62.904 62.100 -0.104 0.000 1.125 23 T CB 0.007 68.817 68.868 -0.098 0.000 0.874 23 T HN 0.355 nan 8.240 nan 0.000 0.494 24 E N 1.074 121.240 120.200 -0.056 0.000 2.474 24 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 24 E C -0.080 176.493 176.600 -0.045 0.000 1.039 24 E CA -0.056 56.313 56.400 -0.052 0.000 0.881 24 E CB -0.057 29.622 29.700 -0.034 0.000 0.970 24 E HN 0.581 nan 8.360 nan 0.000 0.486 25 D N 1.511 121.888 120.400 -0.039 0.000 2.400 25 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 25 D C 0.113 176.390 176.300 -0.038 0.000 1.157 25 D CA 0.638 54.623 54.000 -0.025 0.000 0.889 25 D CB 0.839 41.636 40.800 -0.005 0.000 1.199 25 D HN -0.195 nan 8.370 nan 0.000 0.436 26 T N 2.242 116.783 114.554 -0.021 0.000 2.934 26 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 26 T C 1.725 176.421 174.700 -0.006 0.000 1.005 26 T CA -0.793 61.295 62.100 -0.021 0.000 1.041 26 T CB 1.009 69.872 68.868 -0.008 0.000 1.042 26 T HN 0.172 nan 8.240 nan 0.000 0.505 27 M N 1.315 120.914 119.600 -0.003 0.000 2.144 27 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 27 M C 1.569 177.891 176.300 0.038 0.000 1.067 27 M CA 1.573 56.891 55.300 0.030 0.000 1.095 27 M CB -0.961 31.680 32.600 0.067 0.000 1.365 27 M HN 0.574 nan 8.290 nan 0.000 0.406 28 D N -0.075 120.342 120.400 0.030 0.000 2.144 28 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 28 D C 2.071 178.394 176.300 0.038 0.000 0.978 28 D CA 1.069 55.089 54.000 0.033 0.000 0.833 28 D CB -0.127 40.690 40.800 0.029 0.000 0.961 28 D HN 0.533 nan 8.370 nan 0.000 0.470 29 Q N 0.101 119.919 119.800 0.030 0.000 2.245 29 Q HA -0.032 4.307 4.340 -0.000 0.000 0.201 29 Q C 2.342 178.368 176.000 0.043 0.000 0.955 29 Q CA 0.359 56.181 55.803 0.030 0.000 0.870 29 Q CB 0.376 29.123 28.738 0.016 0.000 0.945 29 Q HN 0.113 nan 8.270 nan 0.000 0.461 30 V N 0.902 120.844 119.914 0.047 0.000 2.270 30 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 30 V C 2.274 178.424 176.094 0.093 0.000 1.043 30 V CA 1.861 64.202 62.300 0.068 0.000 1.014 30 V CB -0.865 30.997 31.823 0.065 0.000 0.645 30 V HN 0.383 nan 8.190 nan 0.000 0.447 31 A N -0.550 122.319 122.820 0.082 0.000 1.978 31 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 31 A C 2.138 179.812 177.584 0.151 0.000 1.170 31 A CA 2.103 54.200 52.037 0.100 0.000 0.636 31 A CB -0.495 18.528 19.000 0.039 0.000 0.810 31 A HN 0.644 nan 8.150 nan 0.000 0.448 32 E N -0.324 119.942 120.200 0.109 0.000 2.072 32 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 32 E C 2.038 178.706 176.600 0.113 0.000 0.985 32 E CA 1.363 57.827 56.400 0.107 0.000 0.801 32 E CB -0.097 29.644 29.700 0.069 0.000 0.750 32 E HN 0.599 nan 8.360 nan 0.000 0.452 33 K N -0.069 120.390 120.400 0.098 0.000 2.148 33 K HA -0.084 4.235 4.320 -0.000 0.000 0.204 33 K C 2.192 178.900 176.600 0.181 0.000 1.050 33 K CA 1.006 57.348 56.287 0.092 0.000 0.942 33 K CB -0.047 32.498 32.500 0.075 0.000 0.724 33 K HN 0.204 nan 8.250 nan 0.000 0.446 34 C N 0.548 119.979 119.300 0.220 0.000 2.466 34 C HA 0.024 4.484 4.460 -0.000 0.000 0.278 34 C C 2.881 177.988 174.990 0.196 0.000 1.288 34 C CA 0.623 59.816 59.018 0.293 0.000 1.722 34 C CB -0.718 27.233 27.740 0.353 0.000 2.017 34 C HN 0.522 nan 8.230 nan 0.000 0.488 35 A N -0.526 122.413 122.820 0.199 0.000 1.978 35 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 35 A C 1.936 179.416 177.584 -0.175 0.000 1.170 35 A CA 1.718 53.692 52.037 -0.105 0.000 0.636 35 A CB -0.994 18.086 19.000 0.134 0.000 0.810 35 A HN 0.696 nan 8.150 nan 0.000 0.448 36 Y N 0.236 120.427 120.300 -0.183 0.000 2.207 36 Y HA -0.264 4.285 4.550 -0.000 0.000 0.287 36 Y C 2.240 177.910 175.900 -0.383 0.000 1.156 36 Y CA 2.346 60.272 58.100 -0.291 0.000 1.182 36 Y CB -0.172 38.062 38.460 -0.378 0.000 0.979 36 Y HN 0.526 nan 8.280 nan 0.000 0.521 37 H N -1.733 117.308 119.070 -0.048 0.000 2.539 37 H HA 0.226 4.782 4.556 -0.000 0.000 0.269 37 H C 1.445 176.643 175.328 -0.218 0.000 0.980 37 H CA 0.919 56.900 56.048 -0.113 0.000 1.152 37 H CB 0.520 30.288 29.762 0.009 0.000 1.407 37 H HN 0.327 nan 8.280 nan 0.000 0.564 38 S N -0.287 115.225 115.700 -0.313 0.000 3.186 38 S HA 0.139 4.609 4.470 -0.000 0.000 0.253 38 S C 0.696 175.057 174.600 -0.398 0.000 1.071 38 S CA -0.341 57.602 58.200 -0.429 0.000 0.796 38 S CB 1.158 63.839 63.200 -0.865 0.000 0.818 38 S HN 0.012 nan 8.310 nan 0.000 0.498 39 I N 4.265 124.554 120.570 -0.469 0.000 2.598 39 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 39 I C 0.487 176.506 176.117 -0.163 0.000 1.140 39 I CA 0.625 61.795 61.300 -0.215 0.000 1.420 39 I CB -0.552 37.390 38.000 -0.097 0.000 1.387 39 I HN 0.380 nan 8.210 nan 0.000 0.553 40 N N 4.246 122.881 118.700 -0.108 0.000 2.909 40 N HA -0.206 4.534 4.740 -0.000 0.000 0.242 40 N C 1.074 176.504 175.510 -0.133 0.000 0.975 40 N CA 1.136 54.124 53.050 -0.103 0.000 0.921 40 N CB -0.500 37.936 38.487 -0.086 0.000 1.112 40 N HN 0.669 nan 8.380 nan 0.000 0.581 41 R N 0.195 120.606 120.500 -0.148 0.000 2.144 41 R HA 0.222 4.561 4.340 -0.000 0.000 0.195 41 R C 1.663 177.907 176.300 -0.094 0.000 1.077 41 R CA 1.013 57.041 56.100 -0.120 0.000 1.120 41 R CB 0.354 30.580 30.300 -0.124 0.000 1.060 41 R HN 0.293 nan 8.270 nan 0.000 0.520 42 R N -0.467 119.979 120.500 -0.089 0.000 2.496 42 R HA 0.280 4.619 4.340 -0.000 0.000 0.369 42 R C -1.090 175.170 176.300 -0.067 0.000 0.896 42 R CA -0.116 55.947 56.100 -0.062 0.000 1.147 42 R CB 0.966 31.291 30.300 0.042 0.000 1.697 42 R HN -0.109 nan 8.270 nan 0.000 0.518 43 V N 1.613 121.470 119.914 -0.095 0.000 2.686 43 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 43 V C -0.791 175.284 176.094 -0.032 0.000 1.065 43 V CA -0.908 61.387 62.300 -0.009 0.000 0.894 43 V CB 1.795 33.701 31.823 0.138 0.000 1.004 43 V HN 0.260 nan 8.190 nan 0.000 0.424 44 H N 4.336 123.453 119.070 0.078 0.000 2.652 44 H HA 0.324 4.880 4.556 -0.001 0.000 0.349 44 H C -2.243 173.118 175.328 0.054 0.000 1.099 44 H CA -1.016 55.055 56.048 0.038 0.000 1.417 44 H CB 1.009 30.770 29.762 -0.002 0.000 1.457 44 H HN 0.453 nan 8.280 nan 0.000 0.568 45 P HA 0.047 nan 4.420 nan 0.000 0.272 45 P C -0.832 176.478 177.300 0.018 0.000 1.230 45 P CA -0.109 63.085 63.100 0.156 0.000 0.788 45 P CB 0.614 32.389 31.700 0.125 0.000 0.949 46 Q N 1.893 121.686 119.800 -0.011 0.000 3.300 46 Q HA 0.181 4.521 4.340 -0.000 0.000 0.271 46 Q C -1.926 174.083 176.000 0.016 0.000 0.926 46 Q CA -1.376 54.338 55.803 -0.148 0.000 0.788 46 Q CB 0.955 29.343 28.738 -0.584 0.000 1.385 46 Q HN 0.320 nan 8.270 nan 0.000 0.424 47 P HA -0.308 nan 4.420 nan 0.000 0.218 47 P C 1.193 178.523 177.300 0.051 0.000 1.152 47 P CA 1.289 64.421 63.100 0.053 0.000 0.857 47 P CB 0.427 32.145 31.700 0.030 0.000 0.787 48 E N 0.215 120.430 120.200 0.025 0.000 2.015 48 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 48 E C 0.624 177.257 176.600 0.055 0.000 0.991 48 E CA 1.130 57.546 56.400 0.027 0.000 0.802 48 E CB -0.276 29.426 29.700 0.003 0.000 0.759 48 E HN 0.110 nan 8.360 nan 0.000 0.447 49 K N 0.637 121.080 120.400 0.072 0.000 2.234 49 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 49 K C 0.466 177.175 176.600 0.181 0.000 1.011 49 K CA 0.112 56.483 56.287 0.140 0.000 0.889 49 K CB 0.359 32.987 32.500 0.214 0.000 1.011 49 K HN 0.162 nan 8.250 nan 0.000 0.505 50 I N 1.759 122.429 120.570 0.166 0.000 2.465 50 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 50 I C -0.120 176.045 176.117 0.080 0.000 1.014 50 I CA -0.833 60.537 61.300 0.117 0.000 1.093 50 I CB 1.464 39.506 38.000 0.070 0.000 1.267 50 I HN 0.189 nan 8.210 nan 0.000 0.431 51 L N 6.473 127.713 121.223 0.029 0.000 2.361 51 L HA 0.353 4.692 4.340 -0.000 0.000 0.278 51 L C 0.011 176.832 176.870 -0.083 0.000 1.113 51 L CA -0.350 54.423 54.840 -0.111 0.000 0.849 51 L CB 0.043 42.034 42.059 -0.113 0.000 1.155 51 L HN 0.475 nan 8.230 nan 0.000 0.452 52 R N 2.783 123.208 120.500 -0.124 0.000 2.832 52 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 52 R C -0.955 175.292 176.300 -0.088 0.000 0.996 52 R CA -0.904 55.154 56.100 -0.070 0.000 0.977 52 R CB 2.255 32.525 30.300 -0.051 0.000 1.168 52 R HN 0.243 nan 8.270 nan 0.000 0.482 53 V N 2.915 122.822 119.914 -0.011 0.000 2.448 53 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 53 V C -0.010 176.072 176.094 -0.019 0.000 1.025 53 V CA -0.865 61.452 62.300 0.030 0.000 0.859 53 V CB 1.681 33.597 31.823 0.156 0.000 0.988 53 V HN 0.723 nan 8.190 nan 0.000 0.431 54 R N 3.357 123.782 120.500 -0.126 0.000 2.686 54 R HA 0.660 5.000 4.340 -0.000 0.000 0.283 54 R C -0.434 175.710 176.300 -0.261 0.000 0.978 54 R CA -0.983 54.897 56.100 -0.368 0.000 0.897 54 R CB 1.987 32.120 30.300 -0.279 0.000 1.192 54 R HN 0.611 nan 8.270 nan 0.000 0.457 55 R N 2.470 122.706 120.500 -0.439 0.000 2.458 55 R HA -0.075 4.265 4.340 -0.000 0.000 0.303 55 R C 0.719 176.994 176.300 -0.042 0.000 1.013 55 R CA 0.115 56.162 56.100 -0.088 0.000 1.026 55 R CB 0.318 30.587 30.300 -0.051 0.000 0.948 55 R HN 0.833 nan 8.270 nan 0.000 0.417 56 H N 3.806 122.858 119.070 -0.031 0.000 2.353 56 H HA -0.183 4.372 4.556 -0.001 0.000 0.300 56 H C 1.268 176.580 175.328 -0.028 0.000 1.090 56 H CA 2.384 58.413 56.048 -0.033 0.000 1.327 56 H CB 0.385 30.139 29.762 -0.012 0.000 1.383 56 H HN 0.825 nan 8.280 nan 0.000 0.508 57 E N 0.210 120.428 120.200 0.030 0.000 2.038 57 E HA -0.177 4.172 4.350 -0.000 0.000 0.195 57 E C 1.486 178.034 176.600 -0.086 0.000 1.000 57 E CA 1.904 58.296 56.400 -0.013 0.000 0.803 57 E CB 0.061 29.794 29.700 0.054 0.000 0.750 57 E HN 0.674 nan 8.360 nan 0.000 0.448 58 D N -2.210 118.146 120.400 -0.073 0.000 2.407 58 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 58 D C 1.138 177.368 176.300 -0.116 0.000 1.083 58 D CA 0.723 54.675 54.000 -0.081 0.000 0.844 58 D CB 0.608 41.381 40.800 -0.044 0.000 0.967 58 D HN 0.356 nan 8.370 nan 0.000 0.506 59 G N 0.246 108.953 108.800 -0.155 0.000 2.136 59 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.242 59 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.242 59 G C 0.275 175.047 174.900 -0.214 0.000 0.989 59 G CA 0.281 45.275 45.100 -0.177 0.000 0.682 59 G HN 0.405 nan 8.290 nan 0.000 0.522 60 T N 0.997 115.393 114.554 -0.262 0.000 2.867 60 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 60 T C 0.412 174.751 174.700 -0.601 0.000 0.989 60 T CA 0.243 62.137 62.100 -0.344 0.000 1.159 60 T CB 1.269 69.960 68.868 -0.296 0.000 0.928 60 T HN 0.595 nan 8.240 nan 0.000 0.538 61 L N 5.748 126.737 121.223 -0.388 0.000 2.290 61 L HA 0.512 4.851 4.340 -0.000 0.000 0.284 61 L C -1.072 175.648 176.870 -0.251 0.000 1.078 61 L CA -0.291 54.346 54.840 -0.337 0.000 0.815 61 L CB -0.130 41.838 42.059 -0.151 0.000 1.162 61 L HN 0.389 nan 8.230 nan 0.000 0.435 62 F N 5.599 125.538 119.950 -0.019 0.000 2.404 62 F HA 0.549 5.075 4.527 -0.001 0.000 0.339 62 F C -1.775 174.014 175.800 -0.018 0.000 1.105 62 F CA -2.809 55.180 58.000 -0.018 0.000 1.087 62 F CB 0.127 39.116 39.000 -0.018 0.000 1.143 62 F HN 0.438 nan 8.300 nan 0.000 0.491 63 P HA 0.160 nan 4.420 nan 0.000 0.268 63 P C 0.642 177.987 177.300 0.076 0.000 1.204 63 P CA -0.058 63.097 63.100 0.093 0.000 0.768 63 P CB 0.630 32.369 31.700 0.065 0.000 0.842 64 R N 2.460 122.991 120.500 0.051 0.000 2.133 64 R HA -0.152 4.187 4.340 -0.000 0.000 0.247 64 R C 2.060 178.376 176.300 0.027 0.000 1.151 64 R CA 1.929 58.052 56.100 0.039 0.000 0.971 64 R CB -0.970 29.347 30.300 0.030 0.000 0.866 64 R HN 0.614 nan 8.270 nan 0.000 0.447 65 G N 0.063 108.874 108.800 0.019 0.000 2.880 65 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 65 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 65 G C 0.545 175.438 174.900 -0.012 0.000 1.157 65 G CA -0.483 44.620 45.100 0.004 0.000 0.779 65 G HN 0.123 nan 8.290 nan 0.000 0.539 66 M N 1.881 121.473 119.600 -0.013 0.000 2.245 66 M HA 0.393 4.873 4.480 -0.000 0.000 0.344 66 M C 0.207 176.455 176.300 -0.086 0.000 1.170 66 M CA -0.157 55.111 55.300 -0.053 0.000 1.135 66 M CB 0.636 33.196 32.600 -0.066 0.000 1.574 66 M HN 0.177 nan 8.290 nan 0.000 0.452 67 I N 2.123 122.627 120.570 -0.110 0.000 2.577 67 I HA 0.294 4.464 4.170 -0.000 0.000 0.305 67 I C 0.820 176.821 176.117 -0.194 0.000 0.986 67 I CA -1.234 59.992 61.300 -0.123 0.000 1.189 67 I CB 1.312 39.254 38.000 -0.096 0.000 1.355 67 I HN 0.582 nan 8.210 nan 0.000 0.476 68 V N 3.187 122.981 119.914 -0.201 0.000 2.277 68 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 68 V C 2.587 178.467 176.094 -0.356 0.000 1.067 68 V CA 2.671 64.796 62.300 -0.293 0.000 1.047 68 V CB -0.957 30.706 31.823 -0.267 0.000 0.649 68 V HN 1.053 nan 8.190 nan 0.000 0.447 69 S N -0.839 114.696 115.700 -0.275 0.000 2.440 69 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 69 S C 1.446 175.919 174.600 -0.211 0.000 1.010 69 S CA 1.748 59.801 58.200 -0.245 0.000 0.972 69 S CB -0.385 62.719 63.200 -0.161 0.000 0.774 69 S HN 0.720 nan 8.310 nan 0.000 0.501 70 D N 0.028 120.304 120.400 -0.206 0.000 2.398 70 D HA 0.322 4.962 4.640 -0.000 0.000 0.210 70 D C 1.553 177.721 176.300 -0.219 0.000 1.094 70 D CA 0.523 54.420 54.000 -0.172 0.000 0.839 70 D CB 0.182 40.904 40.800 -0.130 0.000 0.963 70 D HN 0.431 nan 8.370 nan 0.000 0.506 71 A N 0.682 123.305 122.820 -0.328 0.000 2.119 71 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 71 A C 1.753 179.163 177.584 -0.290 0.000 1.153 71 A CA 0.996 52.743 52.037 -0.483 0.000 0.692 71 A CB -0.485 18.072 19.000 -0.738 0.000 0.799 71 A HN 0.225 nan 8.150 nan 0.000 0.458 72 G N -0.448 108.231 108.800 -0.202 0.000 2.338 72 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.296 72 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.296 72 G C -0.053 174.823 174.900 -0.039 0.000 1.040 72 G CA 0.476 45.517 45.100 -0.097 0.000 1.004 72 G HN 0.492 nan 8.290 nan 0.000 0.509 73 L N -0.880 120.296 121.223 -0.077 0.000 2.399 73 L HA 0.549 4.888 4.340 -0.000 0.000 0.266 73 L C 1.276 178.273 176.870 0.211 0.000 1.114 73 L CA -0.839 54.047 54.840 0.078 0.000 0.804 73 L CB 0.785 42.905 42.059 0.101 0.000 1.146 73 L HN 0.189 nan 8.230 nan 0.000 0.451 74 R N 2.293 122.935 120.500 0.237 0.000 2.404 74 R HA 0.321 4.661 4.340 -0.000 0.000 0.291 74 R C -2.314 174.126 176.300 0.233 0.000 1.025 74 R CA -1.737 54.492 56.100 0.215 0.000 0.991 74 R CB 0.669 31.036 30.300 0.112 0.000 1.053 74 R HN 0.373 nan 8.270 nan 0.000 0.479 75 P HA -0.158 nan 4.420 nan 0.000 0.262 75 P C 0.035 177.190 177.300 -0.242 0.000 1.182 75 P CA 0.717 63.591 63.100 -0.377 0.000 0.761 75 P CB 0.951 32.470 31.700 -0.302 0.000 0.795 76 T N -0.578 113.783 114.554 -0.322 0.000 5.686 76 T HA -0.195 4.154 4.350 -0.000 0.000 0.270 76 T C 0.364 175.032 174.700 -0.053 0.000 2.203 76 T CA 1.243 63.246 62.100 -0.161 0.000 3.730 76 T CB -1.570 67.223 68.868 -0.125 0.000 0.770 76 T HN 0.712 nan 8.240 nan 0.000 1.144 77 E N 1.720 121.929 120.200 0.016 0.000 2.502 77 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 77 E C 0.040 176.683 176.600 0.073 0.000 0.974 77 E CA 0.849 57.300 56.400 0.086 0.000 0.936 77 E CB 0.587 30.393 29.700 0.178 0.000 0.926 77 E HN 0.320 nan 8.360 nan 0.000 0.459 78 T N 5.273 119.864 114.554 0.061 0.000 2.780 78 T HA 0.405 4.755 4.350 -0.000 0.000 0.294 78 T C -0.386 174.374 174.700 0.099 0.000 0.949 78 T CA -0.389 61.725 62.100 0.023 0.000 1.074 78 T CB 0.143 68.957 68.868 -0.090 0.000 0.910 78 T HN 0.316 nan 8.240 nan 0.000 0.501 79 L N 3.290 124.564 121.223 0.084 0.000 2.365 79 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 79 L C -0.348 176.560 176.870 0.063 0.000 1.000 79 L CA -1.167 53.741 54.840 0.114 0.000 0.819 79 L CB 1.858 44.005 42.059 0.147 0.000 1.284 79 L HN 0.479 nan 8.230 nan 0.000 0.418 80 D N 3.535 123.966 120.400 0.052 0.000 2.277 80 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 80 D C -0.423 175.808 176.300 -0.115 0.000 1.134 80 D CA -0.121 53.873 54.000 -0.010 0.000 0.863 80 D CB 2.383 43.190 40.800 0.012 0.000 1.143 80 D HN 0.111 nan 8.370 nan 0.000 0.458 81 I N 4.291 124.715 120.570 -0.245 0.000 2.330 81 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 81 I C 0.207 175.918 176.117 -0.675 0.000 1.025 81 I CA -0.656 60.366 61.300 -0.463 0.000 1.197 81 I CB 0.612 38.255 38.000 -0.595 0.000 1.358 81 I HN 0.201 nan 8.210 nan 0.000 0.467 82 I N 2.187 122.480 120.570 -0.463 0.000 2.797 82 I HA 0.569 4.739 4.170 -0.000 0.000 0.307 82 I C -0.923 174.969 176.117 -0.374 0.000 1.033 82 I CA -0.833 60.236 61.300 -0.385 0.000 1.071 82 I CB 1.464 39.368 38.000 -0.160 0.000 1.255 82 I HN 0.116 nan 8.210 nan 0.000 0.445 83 F N 4.357 124.246 119.950 -0.101 0.000 2.420 83 F HA 0.613 5.140 4.527 -0.000 0.000 0.352 83 F C 0.533 176.317 175.800 -0.026 0.000 1.108 83 F CA -0.015 57.961 58.000 -0.041 0.000 1.162 83 F CB 1.149 40.148 39.000 -0.001 0.000 1.118 83 F HN 0.350 nan 8.300 nan 0.000 0.510 84 M N 1.900 121.594 119.600 0.156 0.000 2.716 84 M HA 0.322 4.802 4.480 -0.000 0.000 0.278 84 M C -0.835 175.514 176.300 0.082 0.000 1.281 84 M CA -0.978 54.375 55.300 0.088 0.000 0.814 84 M CB 2.245 34.866 32.600 0.035 0.000 1.719 84 M HN 0.388 nan 8.290 nan 0.000 0.457 85 D N 0.000 120.432 120.400 0.053 0.000 6.856 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 85 D CA 0.000 54.026 54.000 0.043 0.000 0.868 85 D CB 0.000 40.818 40.800 0.030 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683