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 3i9b_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 2.820 122.760 119.914 0.044 0.000 2.655 2 V HA 0.532 4.652 4.120 0.000 0.000 0.300 2 V C -0.415 175.690 176.094 0.019 0.000 1.044 2 V CA 0.702 63.019 62.300 0.028 0.000 1.095 2 V CB 0.959 32.821 31.823 0.065 0.000 0.952 2 V HN 0.973 nan 8.190 nan 0.000 0.485 3 K N 4.721 125.110 120.400 -0.018 0.000 2.352 3 K HA 0.670 4.990 4.320 0.000 0.000 0.240 3 K C -1.561 175.010 176.600 -0.049 0.000 1.017 3 K CA -1.031 55.248 56.287 -0.013 0.000 0.851 3 K CB 2.114 34.608 32.500 -0.010 0.000 1.261 3 K HN 0.576 nan 8.250 nan 0.000 0.451 4 I N 2.531 123.087 120.570 -0.024 0.000 2.437 4 I HA 0.279 4.449 4.170 0.000 0.000 0.279 4 I C -0.204 175.890 176.117 -0.038 0.000 1.028 4 I CA -0.166 61.109 61.300 -0.041 0.000 1.142 4 I CB 1.037 39.040 38.000 0.004 0.000 1.266 4 I HN 0.571 nan 8.210 nan 0.000 0.461 5 R N 4.666 125.132 120.500 -0.056 0.000 3.003 5 R HA 0.878 5.218 4.340 0.000 0.000 0.251 5 R C -1.629 174.644 176.300 -0.045 0.000 1.265 5 R CA -0.989 55.085 56.100 -0.043 0.000 1.026 5 R CB 0.891 31.173 30.300 -0.030 0.000 1.307 5 R HN 0.114 nan 8.270 nan 0.000 0.475 6 L N 0.510 121.732 121.223 -0.001 0.000 2.325 6 L HA 0.684 5.024 4.340 0.000 0.000 0.278 6 L C -0.591 176.295 176.870 0.027 0.000 1.023 6 L CA -0.559 54.327 54.840 0.078 0.000 0.811 6 L CB 1.869 44.058 42.059 0.218 0.000 1.249 6 L HN 0.875 nan 8.230 nan 0.000 0.431 7 A N 3.134 125.871 122.820 -0.138 0.000 2.360 7 A HA 0.500 4.821 4.320 0.000 0.000 0.309 7 A C 0.018 177.085 177.584 -0.862 0.000 1.311 7 A CA -0.682 51.078 52.037 -0.461 0.000 0.805 7 A CB 0.299 18.936 19.000 -0.605 0.000 1.144 7 A HN 0.671 nan 8.150 nan 0.000 0.486 8 R N 1.766 121.793 120.500 -0.788 0.000 2.583 8 R HA 0.282 4.622 4.340 0.000 0.000 0.274 8 R C -1.104 174.754 176.300 -0.737 0.000 0.998 8 R CA 1.003 56.487 56.100 -1.027 0.000 1.081 8 R CB 0.107 29.984 30.300 -0.704 0.000 0.940 8 R HN 0.548 nan 8.270 nan 0.000 0.413 9 F N 0.628 120.394 119.950 -0.306 0.000 3.084 9 F HA 0.521 5.049 4.527 0.000 0.000 0.336 9 F C 1.138 176.886 175.800 -0.088 0.000 1.230 9 F CA 0.176 58.095 58.000 -0.135 0.000 0.993 9 F CB 0.252 39.206 39.000 -0.076 0.000 1.496 9 F HN 0.766 nan 8.300 nan 0.000 0.522 10 G N 0.622 109.521 108.800 0.166 0.000 2.509 10 G HA2 0.001 3.962 3.960 0.000 0.000 0.256 10 G HA3 0.001 3.962 3.960 0.000 0.000 0.256 10 G C -0.406 174.517 174.900 0.039 0.000 1.152 10 G CA -0.008 45.132 45.100 0.066 0.000 0.951 10 G HN 0.961 nan 8.290 nan 0.000 0.559 11 S N -0.891 114.839 115.700 0.051 0.000 2.819 11 S HA 0.612 5.082 4.470 0.000 0.000 0.299 11 S C -0.508 174.092 174.600 -0.001 0.000 1.192 11 S CA -0.268 57.944 58.200 0.019 0.000 0.847 11 S CB 1.719 64.931 63.200 0.021 0.000 1.224 11 S HN 0.814 nan 8.310 nan 0.000 0.537 12 K N 1.500 121.875 120.400 -0.041 0.000 2.383 12 K HA 0.081 4.401 4.320 0.000 0.000 0.286 12 K C -0.719 175.823 176.600 -0.096 0.000 1.051 12 K CA 0.317 56.503 56.287 -0.167 0.000 0.974 12 K CB -0.161 32.214 32.500 -0.208 0.000 0.968 12 K HN 0.724 nan 8.250 nan 0.000 0.475 13 H N 1.203 120.292 119.070 0.033 0.000 2.880 13 H HA -0.177 4.379 4.556 0.000 0.000 0.304 13 H C -0.698 174.655 175.328 0.042 0.000 1.259 13 H CA 0.971 57.038 56.048 0.032 0.000 1.153 13 H CB -1.405 28.370 29.762 0.022 0.000 1.395 13 H HN 0.739 nan 8.280 nan 0.000 0.420 14 N N -0.667 118.111 118.700 0.130 0.000 2.528 14 N HA 0.156 4.896 4.740 0.000 0.000 0.266 14 N C -2.912 172.705 175.510 0.177 0.000 1.528 14 N CA -0.884 52.252 53.050 0.144 0.000 0.959 14 N CB 0.785 39.358 38.487 0.142 0.000 1.430 14 N HN -0.013 nan 8.380 nan 0.000 0.511 15 P HA 0.027 nan 4.420 nan 0.000 0.271 15 P C -0.903 176.465 177.300 0.113 0.000 1.212 15 P CA 0.945 64.121 63.100 0.127 0.000 0.788 15 P CB 0.244 32.119 31.700 0.292 0.000 0.865 16 H N -0.764 118.328 119.070 0.036 0.000 3.800 16 H HA 0.221 4.777 4.556 0.000 0.000 0.501 16 H C -1.089 174.282 175.328 0.071 0.000 1.751 16 H CA -0.283 55.826 56.048 0.100 0.000 1.651 16 H CB -0.540 29.268 29.762 0.078 0.000 2.581 16 H HN 0.248 nan 8.280 nan 0.000 0.618 17 Y N 0.949 121.313 120.300 0.107 0.000 2.304 17 Y HA 0.421 4.971 4.550 0.000 0.000 0.327 17 Y C 0.817 176.821 175.900 0.173 0.000 1.209 17 Y CA -0.402 57.756 58.100 0.096 0.000 1.299 17 Y CB 0.795 39.351 38.460 0.161 0.000 1.249 17 Y HN 0.340 nan 8.280 nan 0.000 0.519 18 R N 2.661 123.250 120.500 0.149 0.000 2.494 18 R HA 0.473 4.813 4.340 0.000 0.000 0.305 18 R C -1.304 175.003 176.300 0.012 0.000 0.959 18 R CA -0.862 55.331 56.100 0.153 0.000 0.864 18 R CB 0.827 31.233 30.300 0.178 0.000 1.159 18 R HN 0.543 nan 8.270 nan 0.000 0.446 19 I N 5.532 126.117 120.570 0.026 0.000 2.379 19 I HA 0.094 4.264 4.170 0.000 0.000 0.290 19 I C 0.361 176.394 176.117 -0.140 0.000 1.063 19 I CA 0.092 61.362 61.300 -0.049 0.000 1.351 19 I CB 0.613 38.589 38.000 -0.040 0.000 1.410 19 I HN 0.314 nan 8.210 nan 0.000 0.505 20 V N 7.884 127.684 119.914 -0.188 0.000 2.864 20 V HA 0.616 4.737 4.120 0.000 0.000 0.314 20 V C -0.854 175.132 176.094 -0.180 0.000 1.073 20 V CA -0.659 61.495 62.300 -0.243 0.000 0.956 20 V CB 2.624 34.221 31.823 -0.378 0.000 1.023 20 V HN 0.441 nan 8.190 nan 0.000 0.435 21 V N 5.800 125.577 119.914 -0.228 0.000 2.250 21 V HA 0.656 4.776 4.120 0.000 0.000 0.268 21 V C -0.067 175.832 176.094 -0.324 0.000 1.043 21 V CA 0.911 62.974 62.300 -0.394 0.000 0.814 21 V CB 0.466 31.746 31.823 -0.904 0.000 1.072 21 V HN 1.299 nan 8.190 nan 0.000 0.451 22 T N 3.259 117.712 114.554 -0.167 0.000 2.718 22 T HA 0.414 4.764 4.350 0.000 0.000 0.267 22 T C -1.070 173.593 174.700 -0.063 0.000 0.957 22 T CA -0.498 61.554 62.100 -0.081 0.000 1.025 22 T CB 1.830 70.706 68.868 0.013 0.000 1.355 22 T HN 0.693 nan 8.240 nan 0.000 0.572 23 D N 0.136 120.524 120.400 -0.020 0.000 2.193 23 D HA 0.489 5.130 4.640 0.000 0.000 0.244 23 D C 1.084 177.386 176.300 0.002 0.000 1.064 23 D CA -0.123 53.876 54.000 -0.003 0.000 0.845 23 D CB 1.786 42.591 40.800 0.009 0.000 1.148 23 D HN 0.636 nan 8.370 nan 0.000 0.464 24 A N 5.234 128.056 122.820 0.004 0.000 1.986 24 A HA -0.229 4.091 4.320 0.000 0.000 0.220 24 A C 2.012 179.601 177.584 0.008 0.000 1.171 24 A CA 1.267 53.307 52.037 0.005 0.000 0.640 24 A CB -0.271 18.734 19.000 0.007 0.000 0.811 24 A HN 0.713 nan 8.150 nan 0.000 0.451 25 R N -0.533 119.974 120.500 0.011 0.000 2.148 25 R HA -0.023 4.317 4.340 0.000 0.000 0.227 25 R C 0.787 177.095 176.300 0.013 0.000 1.103 25 R CA 0.459 56.566 56.100 0.012 0.000 0.983 25 R CB -0.211 30.097 30.300 0.013 0.000 0.874 25 R HN 0.486 nan 8.270 nan 0.000 0.451 26 R N 2.062 122.571 120.500 0.015 0.000 2.801 26 R HA 0.004 4.344 4.340 0.000 0.000 0.273 26 R C 0.528 176.839 176.300 0.019 0.000 1.080 26 R CA -0.012 56.100 56.100 0.020 0.000 1.197 26 R CB 0.302 30.619 30.300 0.029 0.000 1.109 26 R HN 0.030 nan 8.270 nan 0.000 0.535 27 K N 1.732 122.146 120.400 0.023 0.000 2.138 27 K HA 0.020 4.341 4.320 0.000 0.000 0.251 27 K C 0.747 177.356 176.600 0.016 0.000 1.015 27 K CA -0.157 56.142 56.287 0.019 0.000 0.917 27 K CB 0.681 33.195 32.500 0.022 0.000 1.021 27 K HN 0.563 nan 8.250 nan 0.000 0.485 28 R N 0.331 120.832 120.500 0.001 0.000 2.133 28 R HA -0.195 4.145 4.340 0.000 0.000 0.245 28 R C -0.098 176.176 176.300 -0.043 0.000 1.137 28 R CA 2.440 58.527 56.100 -0.022 0.000 0.947 28 R CB -0.143 30.138 30.300 -0.031 0.000 0.865 28 R HN 0.692 nan 8.270 nan 0.000 0.437 29 D N -0.157 120.231 120.400 -0.020 0.000 2.894 29 D HA 0.188 4.828 4.640 0.000 0.000 0.248 29 D C 0.260 176.637 176.300 0.129 0.000 1.291 29 D CA 0.114 54.122 54.000 0.014 0.000 0.840 29 D CB 0.582 41.410 40.800 0.046 0.000 1.044 29 D HN 0.368 nan 8.370 nan 0.000 0.484 30 G N 0.346 109.215 108.800 0.115 0.000 2.481 30 G HA2 -0.000 3.960 3.960 0.000 0.000 0.251 30 G HA3 -0.000 3.960 3.960 0.000 0.000 0.251 30 G C 0.111 175.112 174.900 0.169 0.000 1.492 30 G CA -0.563 44.609 45.100 0.120 0.000 1.060 30 G HN 0.166 nan 8.290 nan 0.000 0.553 31 K N 0.785 121.233 120.400 0.080 0.000 2.319 31 K HA 0.246 4.566 4.320 0.000 0.000 0.237 31 K C -0.498 176.088 176.600 -0.024 0.000 1.113 31 K CA -0.584 55.684 56.287 -0.032 0.000 1.072 31 K CB -0.331 32.141 32.500 -0.047 0.000 1.734 31 K HN 0.458 nan 8.250 nan 0.000 0.429 32 Y N 1.014 121.318 120.300 0.007 0.000 2.607 32 Y HA -0.041 4.509 4.550 0.000 0.000 0.348 32 Y C 1.220 177.094 175.900 -0.044 0.000 1.261 32 Y CA -0.805 57.276 58.100 -0.031 0.000 1.480 32 Y CB 0.065 38.508 38.460 -0.028 0.000 1.358 32 Y HN 0.199 nan 8.280 nan 0.000 0.630 33 I N -0.091 120.511 120.570 0.053 0.000 2.353 33 I HA -0.045 4.126 4.170 0.000 0.000 0.248 33 I C 0.767 176.901 176.117 0.028 0.000 1.119 33 I CA 1.358 62.640 61.300 -0.030 0.000 1.417 33 I CB -1.083 36.804 38.000 -0.189 0.000 1.078 33 I HN 0.931 nan 8.210 nan 0.000 0.421 34 E N 0.519 120.786 120.200 0.112 0.000 2.389 34 E HA 0.169 4.519 4.350 0.000 0.000 0.281 34 E C -1.237 175.513 176.600 0.250 0.000 1.072 34 E CA -0.654 55.864 56.400 0.198 0.000 0.845 34 E CB 1.947 31.735 29.700 0.147 0.000 1.239 34 E HN -0.007 nan 8.360 nan 0.000 0.434 35 K N 3.642 124.205 120.400 0.273 0.000 2.156 35 K HA 0.467 4.787 4.320 0.000 0.000 0.271 35 K C -0.086 176.576 176.600 0.104 0.000 0.995 35 K CA -0.535 55.840 56.287 0.146 0.000 0.890 35 K CB 0.605 33.241 32.500 0.228 0.000 1.073 35 K HN 0.493 nan 8.250 nan 0.000 0.454 36 I N 0.973 121.571 120.570 0.047 0.000 2.948 36 I HA 0.472 4.642 4.170 0.000 0.000 0.308 36 I C -0.242 175.871 176.117 -0.006 0.000 1.478 36 I CA -0.597 60.733 61.300 0.049 0.000 0.843 36 I CB 0.950 38.996 38.000 0.076 0.000 2.100 36 I HN 0.770 nan 8.210 nan 0.000 0.625 37 G N 2.250 111.046 108.800 -0.007 0.000 2.629 37 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 37 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 37 G C -1.088 173.796 174.900 -0.028 0.000 1.232 37 G CA -0.297 44.729 45.100 -0.124 0.000 0.803 37 G HN 0.816 nan 8.290 nan 0.000 0.638 38 Y N -1.606 118.744 120.300 0.082 0.000 2.914 38 Y HA 0.926 5.477 4.550 0.000 0.000 0.324 38 Y C -0.108 175.934 175.900 0.237 0.000 1.280 38 Y CA -1.740 56.450 58.100 0.150 0.000 1.133 38 Y CB 1.034 39.588 38.460 0.156 0.000 1.395 38 Y HN 1.739 nan 8.280 nan 0.000 0.645 39 Y N 0.302 120.858 120.300 0.426 0.000 2.273 39 Y HA 0.235 4.785 4.550 0.000 0.000 0.316 39 Y C -2.300 173.792 175.900 0.320 0.000 1.294 39 Y CA -1.709 56.564 58.100 0.289 0.000 1.198 39 Y CB 0.967 39.513 38.460 0.144 0.000 1.299 39 Y HN 0.822 nan 8.280 nan 0.000 0.413 40 D N 8.901 129.225 120.400 -0.128 0.000 2.380 40 D HA 0.329 4.969 4.640 0.000 0.000 0.230 40 D C -1.979 173.901 176.300 -0.700 0.000 1.154 40 D CA -2.117 51.668 54.000 -0.359 0.000 0.859 40 D CB 2.054 42.853 40.800 -0.001 0.000 1.045 40 D HN 0.443 nan 8.370 nan 0.000 0.495 41 P HA 0.013 nan 4.420 nan 0.000 0.242 41 P C 0.534 177.667 177.300 -0.280 0.000 1.197 41 P CA 0.253 62.999 63.100 -0.589 0.000 0.765 41 P CB 0.491 31.966 31.700 -0.375 0.000 0.936 42 R N 0.105 120.444 120.500 -0.269 0.000 2.659 42 R HA 0.177 4.517 4.340 0.000 0.000 0.418 42 R C 0.087 176.272 176.300 -0.192 0.000 1.076 42 R CA -0.459 55.527 56.100 -0.190 0.000 1.093 42 R CB 0.070 30.295 30.300 -0.125 0.000 1.400 42 R HN -0.117 nan 8.270 nan 0.000 0.583 43 K N 0.762 121.010 120.400 -0.254 0.000 3.698 43 K HA -0.216 4.105 4.320 0.000 0.000 0.272 43 K C 1.003 177.551 176.600 -0.086 0.000 0.805 43 K CA 1.288 57.413 56.287 -0.270 0.000 0.610 43 K CB -1.061 30.952 32.500 -0.811 0.000 1.713 43 K HN 0.400 nan 8.250 nan 0.000 0.442 44 T N -4.277 110.275 114.554 -0.004 0.000 3.081 44 T HA -0.024 4.326 4.350 0.000 0.000 0.255 44 T C 0.849 175.601 174.700 0.087 0.000 1.113 44 T CA 0.508 62.625 62.100 0.028 0.000 1.082 44 T CB 0.197 69.083 68.868 0.030 0.000 0.939 44 T HN 0.401 nan 8.240 nan 0.000 0.506 45 T N 0.296 114.943 114.554 0.155 0.000 2.856 45 T HA 0.500 4.850 4.350 0.000 0.000 0.283 45 T C -1.856 172.997 174.700 0.256 0.000 1.008 45 T CA -1.990 60.214 62.100 0.173 0.000 0.997 45 T CB 2.223 71.191 68.868 0.168 0.000 0.992 45 T HN -0.201 nan 8.240 nan 0.000 0.454 46 P HA -0.070 nan 4.420 nan 0.000 0.217 46 P C 0.160 177.592 177.300 0.220 0.000 1.151 46 P CA 1.178 64.408 63.100 0.215 0.000 0.849 46 P CB 0.102 31.876 31.700 0.125 0.000 0.787 47 D N 0.141 120.625 120.400 0.140 0.000 2.772 47 D HA 0.044 4.684 4.640 0.000 0.000 0.273 47 D C 0.852 177.191 176.300 0.064 0.000 1.233 47 D CA -0.387 53.619 54.000 0.010 0.000 0.984 47 D CB -0.495 40.337 40.800 0.054 0.000 1.000 47 D HN 0.407 nan 8.370 nan 0.000 0.514 48 W N 1.689 123.078 121.300 0.148 0.000 3.392 48 W HA 0.293 4.953 4.660 0.000 0.000 0.277 48 W C -0.619 176.029 176.519 0.215 0.000 1.323 48 W CA -0.380 57.053 57.345 0.148 0.000 1.616 48 W CB -0.483 29.006 29.460 0.049 0.000 1.056 48 W HN 0.023 nan 8.180 nan 0.000 0.745 49 L N 1.297 122.358 121.223 -0.271 0.000 2.703 49 L HA 0.489 4.829 4.340 0.000 0.000 0.257 49 L C -1.610 174.970 176.870 -0.484 0.000 0.923 49 L CA -1.086 53.548 54.840 -0.343 0.000 0.936 49 L CB 1.694 43.379 42.059 -0.624 0.000 1.482 49 L HN -0.069 nan 8.230 nan 0.000 0.432 50 K N 3.624 123.636 120.400 -0.647 0.000 2.543 50 K HA 0.844 5.164 4.320 0.000 0.000 0.255 50 K C -2.267 174.059 176.600 -0.456 0.000 0.934 50 K CA -0.414 55.496 56.287 -0.628 0.000 0.810 50 K CB 2.442 34.329 32.500 -1.022 0.000 1.315 50 K HN 0.475 nan 8.250 nan 0.000 0.433 51 V N 2.254 122.001 119.914 -0.277 0.000 2.851 51 V HA 0.176 4.296 4.120 0.000 0.000 0.307 51 V C -0.874 175.156 176.094 -0.106 0.000 1.129 51 V CA -0.922 61.271 62.300 -0.178 0.000 0.932 51 V CB 1.944 33.668 31.823 -0.165 0.000 1.024 51 V HN 0.757 nan 8.190 nan 0.000 0.426 52 D N 2.708 123.078 120.400 -0.051 0.000 2.713 52 D HA 0.192 4.832 4.640 0.000 0.000 0.229 52 D C 1.428 177.736 176.300 0.013 0.000 1.136 52 D CA 0.030 54.025 54.000 -0.008 0.000 1.010 52 D CB 0.556 41.375 40.800 0.032 0.000 1.084 52 D HN 0.425 nan 8.370 nan 0.000 0.495 53 V N 0.881 120.787 119.914 -0.012 0.000 2.353 53 V HA -0.374 3.746 4.120 0.000 0.000 0.260 53 V C 2.123 178.241 176.094 0.040 0.000 1.091 53 V CA 2.090 64.392 62.300 0.003 0.000 1.088 53 V CB -0.808 31.005 31.823 -0.015 0.000 0.672 53 V HN 0.444 nan 8.190 nan 0.000 0.455 54 E N 0.945 121.168 120.200 0.038 0.000 2.008 54 E HA -0.167 4.183 4.350 0.000 0.000 0.191 54 E C 2.282 178.930 176.600 0.080 0.000 0.986 54 E CA 1.061 57.489 56.400 0.047 0.000 0.807 54 E CB -0.667 29.047 29.700 0.024 0.000 0.766 54 E HN 0.511 nan 8.360 nan 0.000 0.450 55 R N 1.045 121.595 120.500 0.085 0.000 2.082 55 R HA -0.050 4.291 4.340 0.000 0.000 0.234 55 R C 2.509 178.974 176.300 0.275 0.000 1.136 55 R CA 1.535 57.717 56.100 0.136 0.000 0.935 55 R CB -1.035 29.366 30.300 0.169 0.000 0.842 55 R HN 0.331 nan 8.270 nan 0.000 0.430 56 A N 1.444 124.413 122.820 0.248 0.000 1.927 56 A HA -0.241 4.079 4.320 0.000 0.000 0.220 56 A C 2.239 179.976 177.584 0.255 0.000 1.185 56 A CA 1.871 54.068 52.037 0.267 0.000 0.639 56 A CB -0.564 18.512 19.000 0.127 0.000 0.820 56 A HN 0.323 nan 8.150 nan 0.000 0.451 57 R N -2.484 118.125 120.500 0.181 0.000 2.152 57 R HA -0.141 4.199 4.340 0.000 0.000 0.232 57 R C 2.093 178.473 176.300 0.133 0.000 1.117 57 R CA 1.528 57.720 56.100 0.152 0.000 0.981 57 R CB -0.430 29.936 30.300 0.110 0.000 0.870 57 R HN 0.796 nan 8.270 nan 0.000 0.451 58 Y N -0.195 120.098 120.300 -0.012 0.000 2.153 58 Y HA -0.204 4.347 4.550 0.000 0.000 0.289 58 Y C 1.266 177.068 175.900 -0.164 0.000 1.127 58 Y CA 1.203 59.213 58.100 -0.150 0.000 1.131 58 Y CB -0.442 37.838 38.460 -0.301 0.000 0.995 58 Y HN -0.005 nan 8.280 nan 0.000 0.505 59 W N 1.013 122.423 121.300 0.183 0.000 2.782 59 W HA -0.075 4.586 4.660 0.000 0.000 0.248 59 W C 1.293 177.793 176.519 -0.032 0.000 1.265 59 W CA 0.557 57.937 57.345 0.058 0.000 1.316 59 W CB -0.136 29.420 29.460 0.159 0.000 1.140 59 W HN 0.196 nan 8.180 nan 0.000 0.665 60 L N -1.293 119.978 121.223 0.080 0.000 2.433 60 L HA -0.049 4.291 4.340 0.000 0.000 0.200 60 L C 2.658 179.495 176.870 -0.055 0.000 1.059 60 L CA 0.909 55.784 54.840 0.058 0.000 0.835 60 L CB -1.172 40.945 42.059 0.097 0.000 1.076 60 L HN -0.137 nan 8.230 nan 0.000 0.481 61 S N 0.861 116.480 115.700 -0.135 0.000 2.387 61 S HA -0.141 4.330 4.470 0.000 0.000 0.230 61 S C 1.426 175.893 174.600 -0.222 0.000 1.035 61 S CA 1.275 59.372 58.200 -0.173 0.000 1.014 61 S CB -1.012 62.069 63.200 -0.199 0.000 0.836 61 S HN 0.309 nan 8.310 nan 0.000 0.466 62 V N -0.913 118.791 119.914 -0.349 0.000 3.189 62 V HA 0.667 4.787 4.120 0.000 0.000 0.366 62 V C 0.894 176.922 176.094 -0.110 0.000 1.313 62 V CA -0.636 61.487 62.300 -0.294 0.000 1.302 62 V CB -1.450 30.056 31.823 -0.528 0.000 1.260 62 V HN 0.805 nan 8.190 nan 0.000 0.484 63 G N -0.185 108.578 108.800 -0.061 0.000 2.880 63 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 63 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 63 G C -0.076 174.868 174.900 0.073 0.000 1.505 63 G CA -0.319 44.784 45.100 0.005 0.000 1.057 63 G HN 2.621 nan 8.290 nan 0.000 0.599 64 A N 1.278 124.142 122.820 0.074 0.000 1.010 64 A HA 0.487 4.807 4.320 0.000 0.000 0.290 64 A C -0.258 177.376 177.584 0.084 0.000 0.325 64 A CA 0.341 52.436 52.037 0.097 0.000 0.386 64 A CB -0.534 18.569 19.000 0.172 0.000 1.435 64 A HN 1.638 nan 8.150 nan 0.000 0.360 65 Q N 2.688 122.523 119.800 0.057 0.000 2.354 65 Q HA 0.624 4.964 4.340 0.000 0.000 0.244 65 Q C -2.358 173.679 176.000 0.062 0.000 0.969 65 Q CA -1.512 54.325 55.803 0.056 0.000 0.885 65 Q CB 0.758 29.517 28.738 0.035 0.000 1.241 65 Q HN 0.644 nan 8.270 nan 0.000 0.461 66 P HA 0.220 nan 4.420 nan 0.000 0.290 66 P C -0.457 176.867 177.300 0.040 0.000 1.283 66 P CA -0.348 62.791 63.100 0.064 0.000 0.869 66 P CB 1.191 32.960 31.700 0.114 0.000 1.100 67 T N 0.198 114.757 114.554 0.009 0.000 3.193 67 T HA 0.018 4.368 4.350 0.000 0.000 0.407 67 T C 0.988 175.691 174.700 0.005 0.000 1.146 67 T CA 0.240 62.340 62.100 0.001 0.000 1.085 67 T CB -0.194 68.663 68.868 -0.018 0.000 1.424 67 T HN 0.417 nan 8.240 nan 0.000 0.521 68 D N -0.392 120.003 120.400 -0.008 0.000 2.355 68 D HA 0.083 4.723 4.640 0.000 0.000 0.206 68 D C 1.973 178.251 176.300 -0.036 0.000 1.010 68 D CA 0.645 54.642 54.000 -0.005 0.000 0.875 68 D CB -0.038 40.760 40.800 -0.003 0.000 0.966 68 D HN 0.360 nan 8.370 nan 0.000 0.512 69 T N -0.025 114.490 114.554 -0.066 0.000 3.057 69 T HA 0.150 4.501 4.350 0.000 0.000 0.254 69 T C 1.732 176.333 174.700 -0.165 0.000 1.094 69 T CA 0.641 62.669 62.100 -0.120 0.000 1.088 69 T CB 0.415 69.203 68.868 -0.133 0.000 0.934 69 T HN 0.099 nan 8.240 nan 0.000 0.497 70 A N 1.222 123.972 122.820 -0.117 0.000 2.021 70 A HA 0.138 4.459 4.320 0.000 0.000 0.216 70 A C 2.162 179.666 177.584 -0.133 0.000 1.163 70 A CA 0.956 52.917 52.037 -0.127 0.000 0.676 70 A CB -0.285 18.672 19.000 -0.071 0.000 0.818 70 A HN 0.404 nan 8.150 nan 0.000 0.453 71 R N 0.027 120.481 120.500 -0.077 0.000 2.057 71 R HA -0.093 4.247 4.340 0.000 0.000 0.229 71 R C 2.380 178.582 176.300 -0.163 0.000 1.136 71 R CA 1.326 57.392 56.100 -0.056 0.000 0.952 71 R CB -0.424 29.936 30.300 0.100 0.000 0.848 71 R HN 0.485 nan 8.270 nan 0.000 0.430 72 R N 0.831 121.263 120.500 -0.113 0.000 2.196 72 R HA -0.241 4.099 4.340 0.000 0.000 0.234 72 R C 2.223 178.411 176.300 -0.185 0.000 1.113 72 R CA 2.660 58.686 56.100 -0.124 0.000 0.899 72 R CB -0.883 29.343 30.300 -0.124 0.000 0.863 72 R HN 0.353 nan 8.270 nan 0.000 0.430 73 L N 0.708 121.788 121.223 -0.239 0.000 1.971 73 L HA -0.255 4.085 4.340 0.000 0.000 0.215 73 L C 2.833 179.540 176.870 -0.271 0.000 1.072 73 L CA 1.635 56.316 54.840 -0.266 0.000 0.758 73 L CB -0.829 41.009 42.059 -0.368 0.000 0.889 73 L HN 0.353 nan 8.230 nan 0.000 0.433 74 L N -0.409 120.624 121.223 -0.317 0.000 2.010 74 L HA -0.333 4.007 4.340 0.000 0.000 0.219 74 L C 2.978 179.558 176.870 -0.483 0.000 1.077 74 L CA 1.735 56.340 54.840 -0.391 0.000 0.773 74 L CB -0.550 41.218 42.059 -0.486 0.000 0.892 74 L HN 0.303 nan 8.230 nan 0.000 0.436 75 R N -0.007 120.123 120.500 -0.617 0.000 2.070 75 R HA -0.241 4.099 4.340 0.000 0.000 0.232 75 R C 2.276 178.443 176.300 -0.222 0.000 1.138 75 R CA 1.901 57.717 56.100 -0.474 0.000 0.936 75 R CB -0.350 29.768 30.300 -0.304 0.000 0.839 75 R HN 0.373 nan 8.270 nan 0.000 0.429 76 Q N -0.484 119.212 119.800 -0.175 0.000 2.585 76 Q HA -0.126 4.215 4.340 0.000 0.000 0.219 76 Q C 0.274 176.206 176.000 -0.114 0.000 0.984 76 Q CA 1.229 56.972 55.803 -0.099 0.000 0.915 76 Q CB 0.103 28.804 28.738 -0.062 0.000 0.967 76 Q HN 0.463 nan 8.270 nan 0.000 0.530 77 A N -0.753 121.973 122.820 -0.156 0.000 2.589 77 A HA 0.457 4.777 4.320 0.000 0.000 0.283 77 A C 0.788 178.301 177.584 -0.117 0.000 1.187 77 A CA 0.268 52.216 52.037 -0.148 0.000 0.957 77 A CB 0.299 19.190 19.000 -0.181 0.000 1.175 77 A HN 0.401 nan 8.150 nan 0.000 0.532 78 G N -0.611 108.129 108.800 -0.101 0.000 2.353 78 G HA2 -0.164 3.797 3.960 0.000 0.000 0.294 78 G HA3 -0.164 3.797 3.960 0.000 0.000 0.294 78 G C 0.533 175.404 174.900 -0.048 0.000 1.077 78 G CA 0.414 45.479 45.100 -0.058 0.000 1.098 78 G HN 0.732 nan 8.290 nan 0.000 0.511 79 V N -0.378 119.483 119.914 -0.088 0.000 2.627 79 V HA 0.198 4.318 4.120 0.000 0.000 0.239 79 V C 2.338 178.527 176.094 0.157 0.000 1.077 79 V CA 1.654 63.935 62.300 -0.032 0.000 1.103 79 V CB -0.546 31.176 31.823 -0.168 0.000 0.802 79 V HN 0.497 nan 8.190 nan 0.000 0.482 80 F N 0.315 120.261 119.950 -0.007 0.000 2.259 80 F HA 0.049 4.577 4.527 0.000 0.000 0.298 80 F C 1.555 177.352 175.800 -0.006 0.000 1.088 80 F CA -0.095 57.902 58.000 -0.005 0.000 1.358 80 F CB 0.042 39.037 39.000 -0.008 0.000 1.040 80 F HN 0.062 nan 8.300 nan 0.000 0.505 81 R N 2.719 123.323 120.500 0.173 0.000 2.494 81 R HA -0.148 4.192 4.340 0.000 0.000 0.291 81 R C 0.982 177.326 176.300 0.072 0.000 0.953 81 R CA 0.518 56.673 56.100 0.091 0.000 1.098 81 R CB 0.194 30.521 30.300 0.045 0.000 0.911 81 R HN 0.363 nan 8.270 nan 0.000 0.407 82 Q N 2.704 122.536 119.800 0.053 0.000 2.214 82 Q HA 0.065 4.405 4.340 0.000 0.000 0.229 82 Q C -0.153 175.861 176.000 0.024 0.000 0.835 82 Q CA -0.218 55.607 55.803 0.036 0.000 0.953 82 Q CB 0.304 29.058 28.738 0.027 0.000 1.131 82 Q HN 0.742 nan 8.270 nan 0.000 0.501 83 E N 1.136 121.350 120.200 0.023 0.000 3.383 83 E HA -0.384 3.967 4.350 0.000 0.000 0.447 83 E C 0.797 177.405 176.600 0.012 0.000 1.596 83 E CA 2.008 58.418 56.400 0.016 0.000 1.229 83 E CB -1.863 27.845 29.700 0.013 0.000 1.375 83 E HN 0.708 nan 8.360 nan 0.000 0.443 84 A N 0.000 122.826 122.820 0.010 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.041 52.037 0.007 0.000 0.836 84 A CB 0.000 19.004 19.000 0.006 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486