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 1pw3_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIDS NYVQWYQQRP GSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSSSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVLG 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.594 175.510 0.140 0.000 1.280 1 N CA 0.000 53.065 53.050 0.024 0.000 0.885 1 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 2 F N -0.023 119.935 119.950 0.012 0.000 2.741 2 F HA 0.682 5.209 4.527 0.000 0.000 0.313 2 F C -1.676 174.128 175.800 0.006 0.000 1.153 2 F CA -0.929 57.076 58.000 0.007 0.000 0.931 2 F CB 1.217 40.219 39.000 0.004 0.000 1.335 2 F HN 0.199 nan 8.300 nan 0.000 0.460 3 M N 1.924 121.688 119.600 0.274 0.000 2.662 3 M HA 0.639 5.119 4.480 0.000 0.000 0.310 3 M C -1.566 174.894 176.300 0.267 0.000 1.204 3 M CA -0.797 54.601 55.300 0.163 0.000 0.891 3 M CB 2.629 35.280 32.600 0.085 0.000 1.732 3 M HN 0.591 nan 8.290 nan 0.000 0.467 4 L N 2.483 123.807 121.223 0.168 0.000 2.349 4 L HA 0.482 4.822 4.340 0.000 0.000 0.278 4 L C -0.908 176.002 176.870 0.066 0.000 0.996 4 L CA -0.818 54.097 54.840 0.124 0.000 0.825 4 L CB 1.367 43.483 42.059 0.095 0.000 1.243 4 L HN 0.612 nan 8.230 nan 0.000 0.412 5 N N 3.643 122.373 118.700 0.050 0.000 2.408 5 N HA 0.433 5.173 4.740 0.000 0.000 0.280 5 N C -0.987 174.538 175.510 0.025 0.000 1.002 5 N CA -0.548 52.518 53.050 0.025 0.000 0.907 5 N CB 2.226 40.726 38.487 0.022 0.000 1.161 5 N HN 0.582 nan 8.380 nan 0.000 0.488 6 Q N 1.079 120.881 119.800 0.003 0.000 2.387 6 Q HA 0.533 4.873 4.340 0.000 0.000 0.273 6 Q C -2.371 173.607 176.000 -0.037 0.000 1.089 6 Q CA -1.817 54.003 55.803 0.030 0.000 0.824 6 Q CB 1.865 30.643 28.738 0.067 0.000 1.367 6 Q HN 0.378 nan 8.270 nan 0.000 0.443 7 P HA -0.059 nan 4.420 nan 0.000 0.268 7 P C 0.049 177.340 177.300 -0.014 0.000 1.205 7 P CA 0.188 63.289 63.100 0.003 0.000 0.771 7 P CB 0.793 32.520 31.700 0.045 0.000 0.858 8 H N 0.354 119.449 119.070 0.042 0.000 2.321 8 H HA -0.038 4.518 4.556 0.000 0.000 0.300 8 H C 1.031 176.379 175.328 0.033 0.000 1.087 8 H CA 1.697 57.766 56.048 0.036 0.000 1.319 8 H CB 0.221 30.002 29.762 0.032 0.000 1.379 8 H HN 0.591 nan 8.280 nan 0.000 0.501 12 S N 0.608 116.313 115.700 0.009 0.000 2.546 12 S HA 0.974 5.444 4.470 0.000 0.000 0.274 12 S C -0.986 173.608 174.600 -0.010 0.000 1.121 12 S CA -0.329 57.875 58.200 0.006 0.000 0.887 12 S CB 2.583 65.790 63.200 0.012 0.000 1.094 12 S HN 1.851 nan 8.310 nan 0.000 0.474 13 E N 0.364 120.557 120.200 -0.013 0.000 2.423 13 E HA 0.613 4.963 4.350 0.000 0.000 0.280 13 E C -1.185 175.404 176.600 -0.018 0.000 1.030 13 E CA -0.491 55.895 56.400 -0.024 0.000 0.812 13 E CB 2.034 31.707 29.700 -0.044 0.000 1.313 13 E HN 0.869 nan 8.360 nan 0.000 0.456 14 S N 1.341 117.028 115.700 -0.021 0.000 2.646 14 S HA 0.692 5.162 4.470 0.000 0.000 0.276 14 S C -2.362 172.223 174.600 -0.024 0.000 1.222 14 S CA -1.390 56.800 58.200 -0.017 0.000 1.014 14 S CB 1.036 64.227 63.200 -0.014 0.000 0.991 14 S HN 0.415 nan 8.310 nan 0.000 0.533 15 P HA 0.209 nan 4.420 nan 0.000 0.266 15 P C 1.091 178.373 177.300 -0.030 0.000 1.195 15 P CA 1.147 64.234 63.100 -0.022 0.000 0.768 15 P CB 0.124 31.817 31.700 -0.011 0.000 0.838 16 G N 1.186 109.962 108.800 -0.040 0.000 2.268 16 G HA2 -0.195 3.766 3.960 0.000 0.000 0.240 16 G HA3 -0.195 3.766 3.960 0.000 0.000 0.240 16 G C 0.329 175.197 174.900 -0.055 0.000 1.010 16 G CA -0.016 45.058 45.100 -0.043 0.000 0.618 16 G HN 0.546 nan 8.290 nan 0.000 0.516 17 K N 0.726 121.091 120.400 -0.058 0.000 2.179 17 K HA 0.616 4.936 4.320 0.000 0.000 0.238 17 K C 0.047 176.593 176.600 -0.091 0.000 1.033 17 K CA -0.009 56.240 56.287 -0.064 0.000 0.926 17 K CB 0.377 32.845 32.500 -0.053 0.000 1.151 17 K HN 0.150 nan 8.250 nan 0.000 0.492 18 T N 0.481 114.979 114.554 -0.093 0.000 2.824 18 T HA 0.338 4.688 4.350 0.000 0.000 0.280 18 T C -0.682 173.945 174.700 -0.121 0.000 0.995 18 T CA -0.617 61.410 62.100 -0.121 0.000 1.009 18 T CB 1.478 70.280 68.868 -0.109 0.000 0.955 18 T HN 0.232 nan 8.240 nan 0.000 0.452 19 V N 3.190 123.008 119.914 -0.160 0.000 2.680 19 V HA 0.713 4.833 4.120 0.000 0.000 0.309 19 V C -0.623 175.356 176.094 -0.192 0.000 1.052 19 V CA -0.288 61.918 62.300 -0.155 0.000 0.908 19 V CB 2.333 34.064 31.823 -0.155 0.000 1.001 19 V HN 1.002 nan 8.190 nan 0.000 0.431 20 T N 7.424 121.885 114.554 -0.155 0.000 2.824 20 T HA 0.632 4.982 4.350 0.000 0.000 0.282 20 T C -0.617 173.999 174.700 -0.141 0.000 0.993 20 T CA -0.132 61.867 62.100 -0.168 0.000 0.967 20 T CB 1.169 69.966 68.868 -0.118 0.000 0.960 20 T HN 0.492 nan 8.240 nan 0.000 0.441 21 I N 3.141 123.598 120.570 -0.188 0.000 2.382 21 I HA 0.361 4.531 4.170 0.000 0.000 0.286 21 I C 0.602 176.734 176.117 0.025 0.000 1.002 21 I CA -0.689 60.561 61.300 -0.084 0.000 1.135 21 I CB 1.725 39.659 38.000 -0.111 0.000 1.288 21 I HN 0.660 nan 8.210 nan 0.000 0.448 22 S N 4.715 120.486 115.700 0.118 0.000 2.672 22 S HA 0.602 5.072 4.470 0.000 0.000 0.276 22 S C -0.500 174.270 174.600 0.284 0.000 1.207 22 S CA -0.640 57.670 58.200 0.185 0.000 1.002 22 S CB 1.978 65.235 63.200 0.095 0.000 0.998 22 S HN 0.765 nan 8.310 nan 0.000 0.542 23 c N 2.638 121.389 118.600 0.251 0.000 2.679 23 c HA 0.628 5.198 4.570 0.000 0.000 0.354 23 c C -0.466 173.669 174.090 0.074 0.000 1.067 23 c CA -0.188 56.227 56.329 0.144 0.000 1.317 23 c CB -0.203 42.339 42.510 0.052 0.000 1.843 23 c HN 0.969 nan 8.230 nan 0.000 0.459 24 T N 5.156 119.739 114.554 0.050 0.000 2.795 24 T HA 0.426 4.776 4.350 0.000 0.000 0.282 24 T C -0.155 174.556 174.700 0.018 0.000 0.980 24 T CA -0.239 61.877 62.100 0.028 0.000 1.012 24 T CB 0.958 69.844 68.868 0.030 0.000 0.936 24 T HN 0.778 nan 8.240 nan 0.000 0.457 25 R N 2.225 122.709 120.500 -0.027 0.000 2.265 25 R HA 0.243 4.583 4.340 0.000 0.000 0.314 25 R C 1.247 177.531 176.300 -0.027 0.000 1.053 25 R CA -0.311 55.749 56.100 -0.066 0.000 0.931 25 R CB 0.407 30.542 30.300 -0.275 0.000 1.024 25 R HN 0.738 nan 8.270 nan 0.000 0.457 26 S N 2.408 118.145 115.700 0.063 0.000 2.727 26 S HA -0.032 4.438 4.470 0.000 0.000 0.226 26 S C -0.087 174.543 174.600 0.049 0.000 0.963 26 S CA -0.244 57.998 58.200 0.069 0.000 0.950 26 S CB -0.614 62.652 63.200 0.111 0.000 0.779 26 S HN 0.685 nan 8.310 nan 0.000 0.532 27 N N 0.876 119.497 118.700 -0.131 0.000 2.514 27 N HA 0.310 5.050 4.740 0.000 0.000 0.277 27 N C 0.751 176.154 175.510 -0.179 0.000 1.126 27 N CA -0.429 52.544 53.050 -0.128 0.000 0.978 27 N CB 0.794 39.229 38.487 -0.087 0.000 1.106 27 N HN 0.068 nan 8.380 nan 0.000 0.461 28 I N 2.018 122.492 120.570 -0.160 0.000 2.315 28 I HA -0.262 3.908 4.170 0.000 0.000 0.251 28 I C 0.924 176.965 176.117 -0.126 0.000 1.125 28 I CA 1.797 63.001 61.300 -0.160 0.000 1.392 28 I CB -0.080 37.864 38.000 -0.093 0.000 1.065 28 I HN 0.557 nan 8.210 nan 0.000 0.424 29 D N -0.755 119.583 120.400 -0.104 0.000 2.363 29 D HA -0.060 4.580 4.640 0.000 0.000 0.226 29 D C 2.311 178.528 176.300 -0.138 0.000 1.020 29 D CA 0.973 54.912 54.000 -0.103 0.000 0.892 29 D CB -0.072 40.682 40.800 -0.075 0.000 0.900 29 D HN 0.498 nan 8.370 nan 0.000 0.531 30 S N -0.917 114.702 115.700 -0.136 0.000 2.461 30 S HA 0.003 4.473 4.470 0.000 0.000 0.228 30 S C 0.472 174.993 174.600 -0.132 0.000 1.005 30 S CA -0.057 58.068 58.200 -0.125 0.000 0.942 30 S CB 0.000 63.140 63.200 -0.100 0.000 0.776 30 S HN 0.086 nan 8.310 nan 0.000 0.514 31 N N -0.723 117.902 118.700 -0.124 0.000 2.331 31 N HA 0.458 5.198 4.740 0.000 0.000 0.280 31 N C -1.839 173.669 175.510 -0.003 0.000 1.155 31 N CA -0.737 52.287 53.050 -0.044 0.000 0.822 31 N CB 0.709 39.301 38.487 0.175 0.000 1.619 31 N HN 0.006 nan 8.380 nan 0.000 0.476 32 Y N 0.242 120.660 120.300 0.198 0.000 2.578 32 Y HA 0.211 4.761 4.550 0.000 0.000 0.339 32 Y C 0.498 176.486 175.900 0.147 0.000 1.231 32 Y CA -0.210 57.999 58.100 0.181 0.000 1.461 32 Y CB 0.501 39.093 38.460 0.220 0.000 1.323 32 Y HN 0.139 nan 8.280 nan 0.000 0.590 33 V N 3.524 123.590 119.914 0.254 0.000 2.547 33 V HA 0.387 4.507 4.120 0.000 0.000 0.299 33 V C -0.400 175.691 176.094 -0.005 0.000 1.040 33 V CA -0.983 61.335 62.300 0.030 0.000 0.913 33 V CB 1.606 33.419 31.823 -0.016 0.000 0.992 33 V HN 0.714 nan 8.190 nan 0.000 0.449 34 Q N 2.126 121.808 119.800 -0.197 0.000 2.375 34 Q HA 0.515 4.855 4.340 0.000 0.000 0.271 34 Q C -2.084 173.681 176.000 -0.392 0.000 1.074 34 Q CA -0.613 55.064 55.803 -0.209 0.000 0.808 34 Q CB 2.345 30.940 28.738 -0.238 0.000 1.327 34 Q HN 0.722 nan 8.270 nan 0.000 0.441 35 W N 2.162 123.316 121.300 -0.243 0.000 2.702 35 W HA 0.502 5.162 4.660 0.000 0.000 0.331 35 W C -1.250 175.132 176.519 -0.228 0.000 1.049 35 W CA -0.324 56.964 57.345 -0.095 0.000 1.230 35 W CB 1.267 30.755 29.460 0.046 0.000 1.408 35 W HN 0.521 nan 8.180 nan 0.000 0.492 36 Y N 1.332 121.901 120.300 0.448 0.000 2.446 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 36 Y C 0.063 176.161 175.900 0.331 0.000 0.984 36 Y CA -1.285 57.016 58.100 0.336 0.000 1.058 36 Y CB 1.994 40.645 38.460 0.319 0.000 1.220 36 Y HN 0.283 nan 8.280 nan 0.000 0.455 37 Q N 3.082 123.048 119.800 0.277 0.000 2.293 37 Q HA 0.391 4.731 4.340 0.000 0.000 0.261 37 Q C -1.488 174.513 176.000 0.002 0.000 0.960 37 Q CA -0.782 54.971 55.803 -0.083 0.000 0.882 37 Q CB 1.707 30.371 28.738 -0.123 0.000 1.275 37 Q HN 0.817 nan 8.270 nan 0.000 0.445 38 Q N 3.689 123.456 119.800 -0.056 0.000 2.304 38 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 38 Q C -1.318 174.676 176.000 -0.010 0.000 1.035 38 Q CA -0.586 55.236 55.803 0.033 0.000 0.781 38 Q CB 1.645 30.471 28.738 0.148 0.000 1.261 38 Q HN 0.639 nan 8.270 nan 0.000 0.444 39 R N 3.065 123.562 120.500 -0.004 0.000 2.573 39 R HA 0.488 4.828 4.340 0.000 0.000 0.272 39 R C -2.383 173.923 176.300 0.010 0.000 1.009 39 R CA -1.978 54.123 56.100 0.002 0.000 1.059 39 R CB 0.448 30.751 30.300 0.004 0.000 1.112 39 R HN 0.445 nan 8.270 nan 0.000 0.517 40 P HA -0.040 nan 4.420 nan 0.000 0.261 40 P C 0.415 177.716 177.300 0.002 0.000 1.183 40 P CA 1.028 64.134 63.100 0.011 0.000 0.761 40 P CB 0.392 32.100 31.700 0.013 0.000 0.785 41 G N 1.649 110.445 108.800 -0.006 0.000 2.155 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 41 G C 0.263 175.152 174.900 -0.019 0.000 0.983 41 G CA 0.336 45.428 45.100 -0.014 0.000 0.676 41 G HN 0.839 nan 8.290 nan 0.000 0.528 42 S N -0.801 114.887 115.700 -0.020 0.000 2.599 42 S HA 0.869 5.339 4.470 0.000 0.000 0.294 42 S C 0.451 175.030 174.600 -0.034 0.000 1.094 42 S CA 0.578 58.766 58.200 -0.020 0.000 0.931 42 S CB 1.743 64.938 63.200 -0.007 0.000 1.093 42 S HN 1.881 nan 8.310 nan 0.000 0.488 43 A N 3.080 125.879 122.820 -0.034 0.000 2.445 43 A HA 0.554 4.874 4.320 0.000 0.000 0.242 43 A C -2.565 175.002 177.584 -0.028 0.000 1.075 43 A CA -1.071 50.935 52.037 -0.051 0.000 0.777 43 A CB -0.839 18.141 19.000 -0.034 0.000 1.013 43 A HN 0.680 nan 8.150 nan 0.000 0.493 44 P HA 0.217 nan 4.420 nan 0.000 0.263 44 P C -0.924 176.492 177.300 0.193 0.000 1.195 44 P CA 0.433 63.548 63.100 0.025 0.000 0.762 44 P CB 0.214 31.770 31.700 -0.240 0.000 0.799 45 I N 2.509 123.226 120.570 0.245 0.000 2.354 45 I HA 0.188 4.358 4.170 0.000 0.000 0.292 45 I C 0.575 176.832 176.117 0.234 0.000 0.989 45 I CA -0.006 61.412 61.300 0.197 0.000 1.188 45 I CB 1.169 39.214 38.000 0.075 0.000 1.342 45 I HN 0.149 nan 8.210 nan 0.000 0.457 46 T N 5.939 120.582 114.554 0.149 0.000 2.817 46 T HA 0.172 4.522 4.350 0.000 0.000 0.295 46 T C 1.291 175.972 174.700 -0.032 0.000 0.958 46 T CA -0.222 61.841 62.100 -0.062 0.000 1.157 46 T CB 0.619 69.443 68.868 -0.073 0.000 0.898 46 T HN 0.560 nan 8.240 nan 0.000 0.536 47 V N 1.299 121.191 119.914 -0.037 0.000 3.523 47 V HA 0.478 4.598 4.120 0.000 0.000 0.255 47 V C 0.339 176.439 176.094 0.010 0.000 1.226 47 V CA 0.249 62.502 62.300 -0.079 0.000 1.092 47 V CB 0.134 31.824 31.823 -0.222 0.000 0.817 47 V HN 0.620 nan 8.190 nan 0.000 0.458 48 I N 1.736 122.352 120.570 0.075 0.000 2.607 48 I HA 0.547 4.717 4.170 0.000 0.000 0.290 48 I C -1.059 175.121 176.117 0.105 0.000 1.129 48 I CA -0.679 60.677 61.300 0.092 0.000 1.042 48 I CB 2.089 40.201 38.000 0.187 0.000 1.242 48 I HN 0.479 nan 8.210 nan 0.000 0.421 49 Y N 2.043 122.327 120.300 -0.025 0.000 2.605 49 Y HA 0.599 5.149 4.550 0.000 0.000 0.343 49 Y C 0.211 176.063 175.900 -0.079 0.000 1.036 49 Y CA -1.241 56.822 58.100 -0.063 0.000 1.065 49 Y CB 1.020 39.428 38.460 -0.086 0.000 1.288 49 Y HN 0.666 nan 8.280 nan 0.000 0.481 50 E N 2.436 122.599 120.200 -0.062 0.000 2.228 50 E HA -0.310 4.040 4.350 0.000 0.000 0.213 50 E C -0.505 176.015 176.600 -0.134 0.000 1.282 50 E CA 1.051 57.193 56.400 -0.429 0.000 0.707 50 E CB -1.166 28.088 29.700 -0.743 0.000 1.150 50 E HN 0.845 nan 8.360 nan 0.000 0.362 51 D N -1.640 118.824 120.400 0.106 0.000 2.884 51 D HA -0.256 4.384 4.640 0.000 0.000 0.186 51 D C 0.739 177.097 176.300 0.096 0.000 1.520 51 D CA 2.324 56.425 54.000 0.167 0.000 1.997 51 D CB -1.238 39.692 40.800 0.217 0.000 1.362 51 D HN 0.614 nan 8.370 nan 0.000 0.474 52 N N -0.775 117.903 118.700 -0.037 0.000 1.997 52 N HA -0.008 4.732 4.740 0.000 0.000 0.225 52 N C -0.729 174.681 175.510 -0.165 0.000 1.383 52 N CA -0.064 52.949 53.050 -0.062 0.000 0.770 52 N CB 0.174 38.643 38.487 -0.029 0.000 1.178 52 N HN 0.026 nan 8.380 nan 0.000 0.515 53 Q N 1.169 120.751 119.800 -0.364 0.000 2.279 53 Q HA 0.323 4.663 4.340 0.000 0.000 0.256 53 Q C -0.241 175.508 176.000 -0.417 0.000 0.937 53 Q CA 0.044 55.525 55.803 -0.537 0.000 0.933 53 Q CB 1.835 29.884 28.738 -1.149 0.000 1.189 53 Q HN 0.251 nan 8.270 nan 0.000 0.417 54 R N 3.334 123.737 120.500 -0.161 0.000 2.254 54 R HA 0.350 4.690 4.340 0.000 0.000 0.318 54 R C -1.904 174.463 176.300 0.112 0.000 1.031 54 R CA -1.507 54.587 56.100 -0.010 0.000 0.905 54 R CB 0.410 30.721 30.300 0.017 0.000 1.050 54 R HN 0.403 nan 8.270 nan 0.000 0.456 55 P HA -0.017 nan 4.420 nan 0.000 0.273 55 P C -0.496 176.859 177.300 0.092 0.000 1.250 55 P CA -0.483 62.743 63.100 0.210 0.000 0.793 55 P CB 0.471 32.251 31.700 0.133 0.000 1.011 56 S N -1.174 114.565 115.700 0.064 0.000 2.552 56 S HA 0.336 4.806 4.470 0.000 0.000 0.289 56 S C 1.252 175.866 174.600 0.024 0.000 1.304 56 S CA 0.330 58.553 58.200 0.038 0.000 1.063 56 S CB -0.690 62.526 63.200 0.026 0.000 0.848 56 S HN 1.050 nan 8.310 nan 0.000 0.499 57 G N 1.150 109.963 108.800 0.022 0.000 2.179 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 57 G C -0.017 174.886 174.900 0.004 0.000 0.977 57 G CA -0.013 45.095 45.100 0.015 0.000 0.641 57 G HN 1.249 nan 8.290 nan 0.000 0.533 58 V N 2.138 122.053 119.914 0.001 0.000 2.370 58 V HA 0.473 4.593 4.120 0.000 0.000 0.279 58 V C -1.402 174.726 176.094 0.058 0.000 1.029 58 V CA -1.571 60.708 62.300 -0.035 0.000 0.870 58 V CB 1.507 33.277 31.823 -0.088 0.000 0.984 58 V HN 0.129 nan 8.190 nan 0.000 0.451 59 P HA 0.104 nan 4.420 nan 0.000 0.267 59 P C 0.275 177.715 177.300 0.234 0.000 1.200 59 P CA -0.129 63.097 63.100 0.210 0.000 0.772 59 P CB 0.565 32.447 31.700 0.304 0.000 0.855 60 D N 1.521 121.995 120.400 0.124 0.000 2.309 60 D HA -0.128 4.512 4.640 0.000 0.000 0.212 60 D C 1.688 178.018 176.300 0.050 0.000 0.968 60 D CA 0.762 54.808 54.000 0.077 0.000 0.882 60 D CB -0.091 40.730 40.800 0.034 0.000 0.918 60 D HN 0.464 nan 8.370 nan 0.000 0.503 61 R N 0.067 120.586 120.500 0.032 0.000 2.280 61 R HA -0.034 4.306 4.340 0.000 0.000 0.207 61 R C 0.151 176.292 176.300 -0.266 0.000 1.043 61 R CA 0.212 56.233 56.100 -0.132 0.000 1.006 61 R CB -0.608 29.563 30.300 -0.215 0.000 0.885 61 R HN 0.080 nan 8.270 nan 0.000 0.467 62 F N 1.810 121.721 119.950 -0.065 0.000 2.411 62 F HA 0.472 4.999 4.527 0.000 0.000 0.350 62 F C 0.511 176.242 175.800 -0.116 0.000 1.114 62 F CA -0.677 57.263 58.000 -0.100 0.000 1.135 62 F CB 1.527 40.493 39.000 -0.056 0.000 1.120 62 F HN 0.031 nan 8.300 nan 0.000 0.495 63 A N 2.441 125.236 122.820 -0.042 0.000 2.398 63 A HA 0.780 5.100 4.320 0.000 0.000 0.301 63 A C -0.333 177.159 177.584 -0.152 0.000 1.041 63 A CA -0.548 51.442 52.037 -0.077 0.000 0.711 63 A CB 1.019 19.965 19.000 -0.090 0.000 1.240 63 A HN 0.868 nan 8.150 nan 0.000 0.420 64 G N 0.698 109.436 108.800 -0.103 0.000 2.400 64 G HA2 0.662 4.622 3.960 0.000 0.000 0.333 64 G HA3 0.662 4.622 3.960 0.000 0.000 0.333 64 G C -0.028 174.864 174.900 -0.013 0.000 1.143 64 G CA 0.277 45.325 45.100 -0.087 0.000 0.914 64 G HN 1.647 nan 8.290 nan 0.000 0.480 65 S N -1.006 114.713 115.700 0.032 0.000 2.880 65 S HA 0.750 5.220 4.470 0.000 0.000 0.308 65 S C 0.625 175.282 174.600 0.095 0.000 1.195 65 S CA 0.332 58.558 58.200 0.043 0.000 0.866 65 S CB 1.493 64.693 63.200 0.000 0.000 1.254 65 S HN 1.358 nan 8.310 nan 0.000 0.571 66 S N -0.496 115.202 115.700 -0.003 0.000 2.761 66 S HA 0.106 4.576 4.470 0.000 0.000 0.273 66 S C 1.689 176.282 174.600 -0.012 0.000 1.073 66 S CA 0.729 58.921 58.200 -0.013 0.000 1.048 66 S CB -0.796 62.394 63.200 -0.017 0.000 0.955 66 S HN 1.318 nan 8.310 nan 0.000 0.500 67 S N 2.553 118.249 115.700 -0.007 0.000 2.507 67 S HA 0.037 4.507 4.470 0.000 0.000 0.235 67 S C 1.479 176.076 174.600 -0.004 0.000 0.988 67 S CA 1.004 59.200 58.200 -0.006 0.000 0.944 67 S CB -0.489 62.709 63.200 -0.004 0.000 0.762 67 S HN 0.906 nan 8.310 nan 0.000 0.526 68 S N -0.151 115.548 115.700 -0.002 0.000 2.780 68 S HA 0.290 4.760 4.470 0.000 0.000 0.248 68 S C 0.325 174.924 174.600 -0.002 0.000 1.036 68 S CA -0.032 58.169 58.200 0.001 0.000 1.061 68 S CB -0.660 62.545 63.200 0.008 0.000 1.037 68 S HN 0.401 nan 8.310 nan 0.000 0.584 69 N N 1.904 120.597 118.700 -0.012 0.000 2.727 69 N HA -0.178 4.562 4.740 0.000 0.000 0.249 69 N C -0.398 175.099 175.510 -0.022 0.000 1.048 69 N CA 0.979 54.012 53.050 -0.029 0.000 0.714 69 N CB -1.423 37.040 38.487 -0.041 0.000 0.959 69 N HN 0.901 nan 8.380 nan 0.000 0.544 70 S N -2.019 113.683 115.700 0.004 0.000 2.632 70 S HA 0.926 5.396 4.470 0.000 0.000 0.289 70 S C -0.428 174.213 174.600 0.069 0.000 1.115 70 S CA -0.348 57.872 58.200 0.034 0.000 0.889 70 S CB 2.411 65.641 63.200 0.051 0.000 1.116 70 S HN 0.562 nan 8.310 nan 0.000 0.486 71 A N 0.759 123.659 122.820 0.134 0.000 2.384 71 A HA 0.917 5.237 4.320 0.000 0.000 0.312 71 A C -0.405 177.410 177.584 0.385 0.000 1.113 71 A CA -0.783 51.403 52.037 0.248 0.000 0.779 71 A CB 1.626 20.792 19.000 0.277 0.000 1.307 71 A HN 0.891 nan 8.150 nan 0.000 0.436 72 S N -0.261 115.635 115.700 0.328 0.000 2.541 72 S HA 0.592 5.063 4.470 0.000 0.000 0.280 72 S C -1.427 172.965 174.600 -0.347 0.000 1.112 72 S CA -0.410 57.846 58.200 0.094 0.000 0.925 72 S CB 1.518 64.713 63.200 -0.008 0.000 1.067 72 S HN 0.838 nan 8.310 nan 0.000 0.479 73 L N 2.806 123.474 121.223 -0.925 0.000 2.287 73 L HA 0.658 4.998 4.340 0.000 0.000 0.287 73 L C -0.635 175.888 176.870 -0.578 0.000 1.022 73 L CA 0.365 54.551 54.840 -1.090 0.000 0.814 73 L CB 1.266 42.292 42.059 -1.721 0.000 1.217 73 L HN 0.638 nan 8.230 nan 0.000 0.420 74 T N 6.687 120.996 114.554 -0.408 0.000 2.786 74 T HA 0.581 4.931 4.350 0.000 0.000 0.283 74 T C -0.210 174.283 174.700 -0.345 0.000 0.992 74 T CA -0.081 61.831 62.100 -0.312 0.000 0.954 74 T CB 0.579 69.319 68.868 -0.215 0.000 0.934 74 T HN 0.399 nan 8.240 nan 0.000 0.440 75 I N 3.576 123.908 120.570 -0.397 0.000 2.355 75 I HA 0.361 4.531 4.170 0.000 0.000 0.288 75 I C 0.731 176.633 176.117 -0.359 0.000 0.999 75 I CA -0.613 60.376 61.300 -0.518 0.000 1.163 75 I CB 1.347 38.945 38.000 -0.671 0.000 1.316 75 I HN 0.605 nan 8.210 nan 0.000 0.454 76 S N 3.842 119.352 115.700 -0.316 0.000 2.687 76 S HA 0.670 5.140 4.470 0.000 0.000 0.283 76 S C 0.878 175.362 174.600 -0.192 0.000 1.170 76 S CA -0.032 58.043 58.200 -0.208 0.000 1.008 76 S CB 1.635 64.742 63.200 -0.156 0.000 1.026 76 S HN 1.135 nan 8.310 nan 0.000 0.541 77 G N 0.456 109.178 108.800 -0.131 0.000 2.395 77 G HA2 -0.218 3.742 3.960 0.000 0.000 0.300 77 G HA3 -0.218 3.742 3.960 0.000 0.000 0.300 77 G C -0.158 174.677 174.900 -0.108 0.000 0.998 77 G CA 0.223 45.264 45.100 -0.099 0.000 1.046 77 G HN 1.048 nan 8.290 nan 0.000 0.513 78 L N -0.336 120.816 121.223 -0.119 0.000 2.593 78 L HA 0.305 4.645 4.340 0.000 0.000 0.287 78 L C 0.825 177.661 176.870 -0.057 0.000 1.243 78 L CA 1.094 55.868 54.840 -0.110 0.000 0.890 78 L CB 0.327 42.328 42.059 -0.097 0.000 1.134 78 L HN 0.408 nan 8.230 nan 0.000 0.502 79 K N 2.666 123.046 120.400 -0.032 0.000 2.340 79 K HA 0.358 4.678 4.320 0.000 0.000 0.244 79 K C 0.953 177.571 176.600 0.030 0.000 0.973 79 K CA -0.563 55.727 56.287 0.005 0.000 0.828 79 K CB 1.657 34.171 32.500 0.023 0.000 1.226 79 K HN 0.562 nan 8.250 nan 0.000 0.437 80 T N 0.911 115.484 114.554 0.033 0.000 2.699 80 T HA -0.229 4.121 4.350 0.000 0.000 0.268 80 T C 1.560 176.299 174.700 0.065 0.000 1.036 80 T CA 1.982 64.107 62.100 0.042 0.000 1.147 80 T CB -0.151 68.737 68.868 0.033 0.000 0.862 80 T HN 0.789 nan 8.240 nan 0.000 0.446 81 E N 1.246 121.490 120.200 0.074 0.000 2.333 81 E HA -0.196 4.154 4.350 0.000 0.000 0.198 81 E C 1.053 177.741 176.600 0.147 0.000 1.007 81 E CA 1.214 57.671 56.400 0.096 0.000 0.845 81 E CB -0.194 29.561 29.700 0.092 0.000 0.766 81 E HN 0.391 nan 8.360 nan 0.000 0.507 82 D N 1.330 121.832 120.400 0.170 0.000 2.348 82 D HA -0.096 4.544 4.640 0.000 0.000 0.216 82 D C 0.179 176.652 176.300 0.288 0.000 0.970 82 D CA 0.483 54.648 54.000 0.274 0.000 0.889 82 D CB -0.214 40.692 40.800 0.178 0.000 0.912 82 D HN 0.404 nan 8.370 nan 0.000 0.524 83 E N 0.607 120.913 120.200 0.176 0.000 2.491 83 E HA 0.255 4.605 4.350 0.000 0.000 0.250 83 E C -0.564 176.118 176.600 0.136 0.000 1.061 83 E CA -0.248 56.244 56.400 0.154 0.000 0.942 83 E CB 0.217 29.974 29.700 0.093 0.000 0.957 83 E HN 0.135 nan 8.360 nan 0.000 0.480 84 A N 4.546 127.456 122.820 0.151 0.000 2.456 84 A HA 0.312 4.632 4.320 0.000 0.000 0.294 84 A C -1.660 175.901 177.584 -0.039 0.000 1.057 84 A CA -0.964 51.069 52.037 -0.007 0.000 0.623 84 A CB 1.000 19.898 19.000 -0.171 0.000 1.338 84 A HN 0.580 nan 8.150 nan 0.000 0.464 85 D N 0.002 120.316 120.400 -0.143 0.000 2.175 85 D HA 0.623 5.264 4.640 0.000 0.000 0.248 85 D C -1.434 174.667 176.300 -0.332 0.000 1.047 85 D CA 0.795 54.721 54.000 -0.124 0.000 0.883 85 D CB 0.927 41.705 40.800 -0.036 0.000 1.180 85 D HN 0.351 nan 8.370 nan 0.000 0.438 86 Y N 0.752 121.008 120.300 -0.073 0.000 2.425 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.344 86 Y C -0.694 175.179 175.900 -0.045 0.000 0.969 86 Y CA -0.876 57.296 58.100 0.120 0.000 1.052 86 Y CB 1.458 40.050 38.460 0.220 0.000 1.215 86 Y HN 0.231 nan 8.280 nan 0.000 0.451 87 Y N 1.754 122.374 120.300 0.534 0.000 2.391 87 Y HA 0.527 5.078 4.550 0.000 0.000 0.341 87 Y C 0.094 176.109 175.900 0.192 0.000 0.965 87 Y CA -1.361 56.973 58.100 0.391 0.000 1.067 87 Y CB 1.401 40.149 38.460 0.479 0.000 1.199 87 Y HN 0.780 nan 8.280 nan 0.000 0.450 88 c N 2.316 120.822 118.600 -0.156 0.000 2.382 88 c HA 0.829 5.399 4.570 0.000 0.000 0.363 88 c C -0.524 173.265 174.090 -0.501 0.000 1.213 88 c CA -0.443 55.385 56.329 -0.835 0.000 2.363 88 c CB 1.402 43.042 42.510 -1.449 0.000 2.397 88 c HN 0.875 nan 8.230 nan 0.000 0.573 89 Q N 1.525 120.980 119.800 -0.574 0.000 2.353 89 Q HA 0.581 4.921 4.340 0.000 0.000 0.275 89 Q C -1.240 174.523 176.000 -0.394 0.000 1.029 89 Q CA 0.152 55.604 55.803 -0.585 0.000 0.848 89 Q CB 2.396 30.664 28.738 -0.783 0.000 1.390 89 Q HN 1.051 nan 8.270 nan 0.000 0.401 90 S N 1.798 117.327 115.700 -0.284 0.000 2.973 90 S HA 0.815 5.286 4.470 0.000 0.000 0.317 90 S C -1.806 172.672 174.600 -0.205 0.000 1.196 90 S CA -0.275 57.828 58.200 -0.161 0.000 0.894 90 S CB 0.937 64.218 63.200 0.135 0.000 1.292 90 S HN 0.491 nan 8.310 nan 0.000 0.614 91 Y N 0.927 121.376 120.300 0.249 0.000 2.499 91 Y HA 0.418 4.968 4.550 0.000 0.000 0.347 91 Y C 0.265 176.350 175.900 0.309 0.000 0.987 91 Y CA -0.800 57.405 58.100 0.174 0.000 1.044 91 Y CB 1.338 39.871 38.460 0.121 0.000 1.245 91 Y HN 0.715 nan 8.280 nan 0.000 0.461 92 D N 0.592 121.173 120.400 0.302 0.000 2.479 92 D HA 0.252 4.892 4.640 0.000 0.000 0.218 92 D C 0.389 176.789 176.300 0.166 0.000 1.177 92 D CA 0.247 54.416 54.000 0.282 0.000 0.830 92 D CB 0.293 41.144 40.800 0.084 0.000 1.014 92 D HN 0.796 nan 8.370 nan 0.000 0.503 93 A N 0.868 123.779 122.820 0.153 0.000 2.546 93 A HA -0.120 4.200 4.320 0.000 0.000 0.295 93 A C 0.967 178.586 177.584 0.059 0.000 1.455 93 A CA 1.614 53.700 52.037 0.080 0.000 0.730 93 A CB -2.224 16.805 19.000 0.050 0.000 1.111 93 A HN 0.606 nan 8.150 nan 0.000 0.411 94 R N -0.692 119.844 120.500 0.060 0.000 1.588 94 R HA 0.031 4.371 4.340 0.000 0.000 0.030 94 R C -0.396 175.922 176.300 0.030 0.000 0.818 94 R CA 1.210 57.330 56.100 0.035 0.000 3.474 94 R CB -0.602 29.711 30.300 0.021 0.000 0.772 94 R HN 1.387 nan 8.270 nan 0.000 0.576 95 N N 0.158 118.879 118.700 0.036 0.000 2.636 95 N HA 0.311 5.051 4.740 0.000 0.000 0.261 95 N C -1.464 174.052 175.510 0.010 0.000 1.195 95 N CA -0.257 52.798 53.050 0.008 0.000 0.902 95 N CB 2.387 40.848 38.487 -0.044 0.000 1.627 95 N HN -0.036 nan 8.380 nan 0.000 0.491 96 V N 2.006 121.923 119.914 0.005 0.000 2.583 96 V HA 0.321 4.441 4.120 0.000 0.000 0.287 96 V C 0.065 176.102 176.094 -0.095 0.000 1.051 96 V CA -0.294 61.971 62.300 -0.057 0.000 1.010 96 V CB 1.364 33.170 31.823 -0.028 0.000 0.988 96 V HN 0.369 nan 8.190 nan 0.000 0.478 97 V N 5.464 125.262 119.914 -0.193 0.000 2.495 97 V HA 0.486 4.606 4.120 0.000 0.000 0.298 97 V C -0.595 175.411 176.094 -0.146 0.000 1.031 97 V CA -0.555 61.623 62.300 -0.203 0.000 0.871 97 V CB 1.577 33.094 31.823 -0.511 0.000 0.988 97 V HN 0.634 nan 8.190 nan 0.000 0.432 98 F N 2.126 122.010 119.950 -0.110 0.000 2.443 98 F HA 0.709 5.237 4.527 0.000 0.000 0.335 98 F C 1.080 176.881 175.800 0.001 0.000 1.104 98 F CA -0.139 57.827 58.000 -0.056 0.000 1.013 98 F CB 1.755 40.699 39.000 -0.094 0.000 1.136 98 F HN 0.623 nan 8.300 nan 0.000 0.470 99 G N 1.164 110.063 108.800 0.165 0.000 2.664 99 G HA2 0.317 4.277 3.960 0.000 0.000 0.242 99 G HA3 0.317 4.277 3.960 0.000 0.000 0.242 99 G C 0.999 176.066 174.900 0.277 0.000 1.225 99 G CA -0.148 45.048 45.100 0.160 0.000 0.849 99 G HN 0.945 nan 8.290 nan 0.000 0.581 100 G N -1.076 107.817 108.800 0.155 0.000 2.650 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.214 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.214 100 G C 1.005 175.991 174.900 0.143 0.000 1.136 100 G CA 0.908 46.093 45.100 0.143 0.000 0.789 100 G HN 1.996 nan 8.290 nan 0.000 0.536 101 G N -1.783 107.042 108.800 0.041 0.000 2.692 101 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 101 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 101 G C -0.593 174.201 174.900 -0.178 0.000 1.243 101 G CA -0.359 44.529 45.100 -0.355 0.000 0.782 101 G HN 0.651 nan 8.290 nan 0.000 0.625 102 T N 1.092 115.549 114.554 -0.161 0.000 2.879 102 T HA 0.560 4.910 4.350 0.000 0.000 0.290 102 T C 0.338 175.070 174.700 0.053 0.000 0.993 102 T CA -0.665 61.441 62.100 0.010 0.000 0.975 102 T CB 1.620 70.546 68.868 0.097 0.000 0.981 102 T HN 0.755 nan 8.240 nan 0.000 0.439 103 R N 2.828 123.369 120.500 0.068 0.000 2.267 103 R HA 0.461 4.801 4.340 0.000 0.000 0.319 103 R C -0.671 175.703 176.300 0.124 0.000 1.067 103 R CA -0.654 55.502 56.100 0.094 0.000 0.936 103 R CB 0.134 30.479 30.300 0.074 0.000 1.006 103 R HN 0.434 nan 8.270 nan 0.000 0.452 104 L N 4.307 125.642 121.223 0.188 0.000 2.264 104 L HA 0.383 4.723 4.340 0.000 0.000 0.289 104 L C -0.914 176.029 176.870 0.120 0.000 1.044 104 L CA 0.337 55.270 54.840 0.156 0.000 0.807 104 L CB 1.851 44.039 42.059 0.215 0.000 1.192 104 L HN 0.586 nan 8.230 nan 0.000 0.425 105 T N 4.790 119.388 114.554 0.073 0.000 2.795 105 T HA 0.490 4.840 4.350 0.000 0.000 0.282 105 T C -0.421 174.303 174.700 0.040 0.000 0.980 105 T CA -0.366 61.767 62.100 0.056 0.000 1.012 105 T CB 1.253 70.146 68.868 0.041 0.000 0.936 105 T HN 0.376 nan 8.240 nan 0.000 0.457 106 V N 5.480 125.418 119.914 0.041 0.000 2.364 106 V HA 0.267 4.387 4.120 0.000 0.000 0.272 106 V C 0.153 176.258 176.094 0.018 0.000 1.036 106 V CA -1.011 61.303 62.300 0.024 0.000 0.880 106 V CB 0.683 32.522 31.823 0.027 0.000 0.991 106 V HN 0.627 nan 8.190 nan 0.000 0.460 107 L N 3.847 125.075 121.223 0.009 0.000 2.472 107 L HA 0.776 5.116 4.340 0.000 0.000 0.260 107 L C 0.941 177.815 176.870 0.006 0.000 1.209 107 L CA 1.430 56.275 54.840 0.008 0.000 0.817 107 L CB 0.229 42.289 42.059 0.003 0.000 1.106 107 L HN 1.015 nan 8.230 nan 0.000 0.479 108 G N 0.000 108.804 108.800 0.006 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.103 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925