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 1si9_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.872 68.868 0.006 0.000 0.612 4 R N 1.972 122.479 120.500 0.011 0.000 2.265 4 R HA 0.467 4.808 4.340 0.002 0.000 0.314 4 R C -0.620 175.689 176.300 0.015 0.000 1.053 4 R CA 0.007 56.115 56.100 0.013 0.000 0.931 4 R CB 1.072 31.382 30.300 0.017 0.000 1.024 4 R HN 0.148 nan 8.270 nan 0.000 0.457 5 T N 6.098 120.660 114.554 0.014 0.000 2.781 5 T HA 0.252 4.603 4.350 0.002 0.000 0.305 5 T C -1.714 172.998 174.700 0.021 0.000 1.001 5 T CA -1.237 60.873 62.100 0.016 0.000 0.950 5 T CB 1.026 69.902 68.868 0.013 0.000 0.955 5 T HN 0.414 nan 8.240 nan 0.000 0.471 6 P HA 0.356 nan 4.420 nan 0.000 0.275 6 P C -0.588 176.741 177.300 0.049 0.000 1.228 6 P CA -0.704 62.423 63.100 0.046 0.000 0.786 6 P CB 1.033 32.770 31.700 0.061 0.000 0.927 7 K N 1.986 122.415 120.400 0.048 0.000 2.276 7 K HA 0.308 4.629 4.320 0.002 0.000 0.285 7 K C 0.013 176.734 176.600 0.202 0.000 1.062 7 K CA -0.390 55.935 56.287 0.064 0.000 0.918 7 K CB 0.022 32.463 32.500 -0.099 0.000 1.055 7 K HN 0.402 nan 8.250 nan 0.000 0.477 8 L N 3.549 124.864 121.223 0.153 0.000 2.452 8 L HA 0.244 4.585 4.340 0.002 0.000 0.267 8 L C -0.214 176.737 176.870 0.135 0.000 1.188 8 L CA -0.767 54.148 54.840 0.125 0.000 0.821 8 L CB 1.060 43.145 42.059 0.043 0.000 1.102 8 L HN 0.308 nan 8.230 nan 0.000 0.470 9 V N 2.174 122.114 119.914 0.044 0.000 2.417 9 V HA 0.324 4.445 4.120 0.002 0.000 0.291 9 V C -0.097 175.930 176.094 -0.111 0.000 1.024 9 V CA -0.678 61.537 62.300 -0.141 0.000 0.861 9 V CB 1.779 33.475 31.823 -0.212 0.000 0.985 9 V HN 0.573 nan 8.190 nan 0.000 0.436 10 K N 3.589 123.770 120.400 -0.364 0.000 2.206 10 K HA 0.376 4.697 4.320 0.002 0.000 0.264 10 K C -0.562 175.873 176.600 -0.275 0.000 0.967 10 K CA -0.313 55.734 56.287 -0.400 0.000 0.844 10 K CB 0.664 32.687 32.500 -0.795 0.000 1.099 10 K HN 0.806 nan 8.250 nan 0.000 0.441 11 H N 3.159 122.182 119.070 -0.079 0.000 2.581 11 H HA 0.359 4.916 4.556 0.002 0.000 0.308 11 H C -1.044 174.348 175.328 0.106 0.000 1.040 11 H CA -0.561 55.512 56.048 0.042 0.000 1.231 11 H CB 0.892 30.756 29.762 0.171 0.000 1.396 11 H HN 0.553 nan 8.280 nan 0.000 0.467 12 T N 6.924 121.467 114.554 -0.019 0.000 2.772 12 T HA 0.188 4.539 4.350 0.002 0.000 0.288 12 T C -0.522 174.167 174.700 -0.019 0.000 0.994 12 T CA -0.618 61.494 62.100 0.020 0.000 0.951 12 T CB 0.776 69.760 68.868 0.192 0.000 0.933 12 T HN 0.416 nan 8.240 nan 0.000 0.447 13 L N 5.639 126.888 121.223 0.043 0.000 2.296 13 L HA 0.663 5.004 4.340 0.002 0.000 0.286 13 L C -1.314 175.729 176.870 0.288 0.000 1.023 13 L CA -0.498 54.440 54.840 0.163 0.000 0.812 13 L CB 0.633 42.856 42.059 0.273 0.000 1.223 13 L HN 0.559 nan 8.230 nan 0.000 0.421 14 L N 4.602 125.905 121.223 0.134 0.000 2.325 14 L HA 0.774 5.115 4.340 0.002 0.000 0.278 14 L C 0.028 177.054 176.870 0.260 0.000 1.023 14 L CA -0.544 54.363 54.840 0.112 0.000 0.811 14 L CB 1.969 43.832 42.059 -0.326 0.000 1.249 14 L HN 0.777 nan 8.230 nan 0.000 0.431 15 T N -0.383 114.401 114.554 0.383 0.000 2.896 15 T HA 0.605 4.956 4.350 0.002 0.000 0.297 15 T C -0.753 174.010 174.700 0.105 0.000 1.108 15 T CA -0.969 61.238 62.100 0.179 0.000 1.004 15 T CB 2.591 71.350 68.868 -0.182 0.000 1.159 15 T HN 0.622 nan 8.240 nan 0.000 0.499 16 R N 0.887 121.305 120.500 -0.136 0.000 2.670 16 R HA 0.662 5.003 4.340 0.002 0.000 0.289 16 R C -1.427 174.660 176.300 -0.356 0.000 0.965 16 R CA -0.902 55.095 56.100 -0.172 0.000 0.899 16 R CB 1.202 31.419 30.300 -0.139 0.000 1.173 16 R HN 0.628 nan 8.270 nan 0.000 0.456 17 F N 2.060 121.986 119.950 -0.041 0.000 2.397 17 F HA 0.374 4.902 4.527 0.002 0.000 0.331 17 F C 0.686 176.449 175.800 -0.061 0.000 1.090 17 F CA -0.604 57.346 58.000 -0.083 0.000 1.065 17 F CB 1.167 40.121 39.000 -0.078 0.000 1.184 17 F HN 0.290 nan 8.300 nan 0.000 0.499 18 K N 1.850 122.309 120.400 0.098 0.000 2.469 18 K HA -0.033 4.288 4.320 0.002 0.000 0.274 18 K C 0.659 177.301 176.600 0.070 0.000 0.983 18 K CA 0.122 56.436 56.287 0.045 0.000 0.974 18 K CB 0.346 32.851 32.500 0.009 0.000 0.913 18 K HN 0.513 nan 8.250 nan 0.000 0.493 19 D N 2.371 122.797 120.400 0.044 0.000 2.178 19 D HA -0.206 4.435 4.640 0.002 0.000 0.201 19 D C 1.257 177.580 176.300 0.038 0.000 0.980 19 D CA 1.135 55.163 54.000 0.046 0.000 0.842 19 D CB 0.024 40.842 40.800 0.031 0.000 0.948 19 D HN 0.711 nan 8.370 nan 0.000 0.472 20 E N 0.878 121.095 120.200 0.028 0.000 2.347 20 E HA -0.114 4.237 4.350 0.002 0.000 0.196 20 E C 0.711 177.326 176.600 0.024 0.000 1.008 20 E CA 0.144 56.557 56.400 0.021 0.000 0.852 20 E CB -0.008 29.700 29.700 0.013 0.000 0.783 20 E HN 0.165 nan 8.360 nan 0.000 0.505 21 I N 4.144 124.735 120.570 0.034 0.000 2.517 21 I HA -0.004 4.167 4.170 0.002 0.000 0.285 21 I C 1.025 177.145 176.117 0.006 0.000 1.106 21 I CA 0.077 61.395 61.300 0.030 0.000 1.402 21 I CB 0.301 38.332 38.000 0.052 0.000 1.399 21 I HN 0.009 nan 8.210 nan 0.000 0.535 22 T N 4.996 119.551 114.554 0.003 0.000 2.868 22 T HA 0.227 4.578 4.350 0.002 0.000 0.292 22 T C 1.590 176.274 174.700 -0.027 0.000 1.028 22 T CA -0.705 61.393 62.100 -0.004 0.000 1.059 22 T CB 1.106 69.975 68.868 0.002 0.000 0.991 22 T HN 0.676 nan 8.240 nan 0.000 0.531 23 R N 1.544 122.036 120.500 -0.014 0.000 2.105 23 R HA -0.176 4.165 4.340 0.002 0.000 0.239 23 R C 1.495 177.786 176.300 -0.016 0.000 1.135 23 R CA 1.797 57.889 56.100 -0.014 0.000 0.967 23 R CB -0.980 29.331 30.300 0.018 0.000 0.861 23 R HN 0.752 nan 8.270 nan 0.000 0.442 24 E N 1.387 121.581 120.200 -0.010 0.000 2.077 24 E HA -0.152 4.199 4.350 0.002 0.000 0.193 24 E C 2.288 178.868 176.600 -0.033 0.000 0.989 24 E CA 1.572 57.963 56.400 -0.015 0.000 0.800 24 E CB -0.151 29.540 29.700 -0.015 0.000 0.746 24 E HN 0.494 nan 8.360 nan 0.000 0.452 25 Q N -0.148 119.635 119.800 -0.029 0.000 2.084 25 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 25 Q C 2.238 178.261 176.000 0.038 0.000 0.978 25 Q CA 1.124 56.918 55.803 -0.016 0.000 0.844 25 Q CB -0.113 28.661 28.738 0.060 0.000 0.898 25 Q HN 0.358 nan 8.270 nan 0.000 0.426 26 I N 0.778 121.325 120.570 -0.039 0.000 2.286 26 I HA -0.246 3.925 4.170 0.002 0.000 0.245 26 I C 1.594 177.705 176.117 -0.010 0.000 1.104 26 I CA 0.875 62.097 61.300 -0.131 0.000 1.397 26 I CB -0.209 37.506 38.000 -0.475 0.000 1.072 26 I HN 0.111 nan 8.210 nan 0.000 0.417 27 D N 0.987 121.382 120.400 -0.008 0.000 2.104 27 D HA -0.187 4.454 4.640 0.002 0.000 0.194 27 D C 1.867 178.176 176.300 0.014 0.000 0.994 27 D CA 1.496 55.509 54.000 0.021 0.000 0.830 27 D CB -0.569 40.251 40.800 0.034 0.000 0.959 27 D HN 0.408 nan 8.370 nan 0.000 0.452 28 N N -0.877 117.808 118.700 -0.026 0.000 2.120 28 N HA -0.143 4.598 4.740 0.002 0.000 0.188 28 N C 1.826 177.305 175.510 -0.052 0.000 1.024 28 N CA 0.643 53.645 53.050 -0.082 0.000 0.852 28 N CB -0.130 38.243 38.487 -0.190 0.000 1.003 28 N HN 0.245 nan 8.380 nan 0.000 0.424 29 Y N 0.990 121.332 120.300 0.071 0.000 2.242 29 Y HA -0.047 4.504 4.550 0.002 0.000 0.291 29 Y C 2.103 178.074 175.900 0.118 0.000 1.137 29 Y CA 0.516 58.705 58.100 0.149 0.000 1.181 29 Y CB 0.017 38.636 38.460 0.264 0.000 0.989 29 Y HN 0.054 nan 8.280 nan 0.000 0.527 30 I N 0.025 120.717 120.570 0.204 0.000 2.286 30 I HA -0.341 3.830 4.170 0.002 0.000 0.248 30 I C 1.784 177.905 176.117 0.006 0.000 1.115 30 I CA 1.033 62.368 61.300 0.058 0.000 1.392 30 I CB -0.360 37.541 38.000 -0.166 0.000 1.065 30 I HN 0.302 nan 8.210 nan 0.000 0.418 31 N N 0.872 119.585 118.700 0.023 0.000 2.120 31 N HA -0.174 4.567 4.740 0.002 0.000 0.188 31 N C 1.422 176.915 175.510 -0.029 0.000 1.024 31 N CA 1.355 54.411 53.050 0.010 0.000 0.852 31 N CB -0.418 38.078 38.487 0.015 0.000 1.003 31 N HN 0.322 nan 8.380 nan 0.000 0.424 32 D N -0.237 120.169 120.400 0.010 0.000 2.144 32 D HA -0.156 4.485 4.640 0.002 0.000 0.199 32 D C 1.768 177.889 176.300 -0.298 0.000 0.984 32 D CA 0.644 54.635 54.000 -0.014 0.000 0.834 32 D CB -0.395 40.545 40.800 0.234 0.000 0.955 32 D HN 0.433 nan 8.370 nan 0.000 0.465 33 Y N 1.271 121.188 120.300 -0.638 0.000 2.145 33 Y HA -0.238 4.313 4.550 0.002 0.000 0.286 33 Y C 2.387 177.685 175.900 -1.003 0.000 1.145 33 Y CA 1.229 58.603 58.100 -1.211 0.000 1.148 33 Y CB 0.128 38.025 38.460 -0.938 0.000 0.981 33 Y HN -0.070 nan 8.280 nan 0.000 0.507 34 T N 0.245 114.477 114.554 -0.536 0.000 2.833 34 T HA -0.219 4.132 4.350 0.002 0.000 0.269 34 T C 1.411 175.929 174.700 -0.305 0.000 1.054 34 T CA 1.514 63.317 62.100 -0.494 0.000 1.135 34 T CB -0.491 68.354 68.868 -0.038 0.000 0.869 34 T HN 0.354 nan 8.240 nan 0.000 0.466 35 N N 0.707 119.275 118.700 -0.221 0.000 2.289 35 N HA -0.065 4.676 4.740 0.002 0.000 0.184 35 N C 1.505 176.926 175.510 -0.148 0.000 1.016 35 N CA 0.547 53.514 53.050 -0.140 0.000 0.872 35 N CB -0.431 37.997 38.487 -0.099 0.000 0.973 35 N HN 0.110 nan 8.380 nan 0.000 0.433 36 L N 0.296 121.384 121.223 -0.225 0.000 2.127 36 L HA -0.104 4.237 4.340 0.002 0.000 0.211 36 L C 2.038 178.863 176.870 -0.074 0.000 1.089 36 L CA 0.951 55.706 54.840 -0.141 0.000 0.757 36 L CB -1.198 40.776 42.059 -0.141 0.000 0.899 36 L HN 0.309 nan 8.230 nan 0.000 0.434 37 L N -0.213 120.928 121.223 -0.135 0.000 2.013 37 L HA -0.280 4.061 4.340 0.002 0.000 0.212 37 L C 2.185 179.034 176.870 -0.035 0.000 1.073 37 L CA 2.116 56.909 54.840 -0.078 0.000 0.753 37 L CB -0.696 41.321 42.059 -0.071 0.000 0.890 37 L HN 0.360 nan 8.230 nan 0.000 0.432 38 D N -1.680 118.697 120.400 -0.037 0.000 2.234 38 D HA -0.119 4.522 4.640 0.002 0.000 0.205 38 D C 2.050 178.345 176.300 -0.007 0.000 0.962 38 D CA 0.883 54.872 54.000 -0.018 0.000 0.855 38 D CB 0.065 40.853 40.800 -0.019 0.000 0.951 38 D HN 0.411 nan 8.370 nan 0.000 0.500 39 L N -0.348 120.869 121.223 -0.010 0.000 2.477 39 L HA 0.234 4.575 4.340 0.002 0.000 0.220 39 L C 0.360 177.246 176.870 0.026 0.000 1.106 39 L CA 0.215 55.056 54.840 0.001 0.000 0.851 39 L CB 0.377 42.429 42.059 -0.012 0.000 0.994 39 L HN -0.016 nan 8.230 nan 0.000 0.462 40 I N 0.499 121.100 120.570 0.051 0.000 2.437 40 I HA 0.193 4.364 4.170 0.002 0.000 0.279 40 I C -1.639 174.537 176.117 0.098 0.000 1.028 40 I CA -1.599 59.764 61.300 0.105 0.000 1.142 40 I CB 1.875 40.005 38.000 0.217 0.000 1.266 40 I HN -0.216 nan 8.210 nan 0.000 0.461 41 P HA -0.183 nan 4.420 nan 0.000 0.218 41 P C 1.538 178.887 177.300 0.082 0.000 1.148 41 P CA 1.207 64.344 63.100 0.061 0.000 0.822 41 P CB 0.155 31.886 31.700 0.052 0.000 0.784 42 S N -2.235 113.551 115.700 0.144 0.000 2.481 42 S HA -0.025 4.446 4.470 0.002 0.000 0.231 42 S C 1.011 175.732 174.600 0.202 0.000 0.996 42 S CA 0.217 58.539 58.200 0.204 0.000 0.942 42 S CB -0.936 62.426 63.200 0.270 0.000 0.768 42 S HN 0.074 nan 8.310 nan 0.000 0.520 43 M N 1.874 121.523 119.600 0.081 0.000 2.162 43 M HA 0.237 4.719 4.480 0.002 0.000 0.356 43 M C 0.392 176.565 176.300 -0.213 0.000 1.303 43 M CA -0.277 54.853 55.300 -0.283 0.000 1.116 43 M CB 0.760 33.233 32.600 -0.212 0.000 1.632 43 M HN 0.006 nan 8.290 nan 0.000 0.469 44 K N 1.750 121.973 120.400 -0.296 0.000 2.313 44 K HA 0.190 4.511 4.320 0.002 0.000 0.197 44 K C 0.270 176.790 176.600 -0.134 0.000 1.061 44 K CA 0.479 56.672 56.287 -0.156 0.000 0.980 44 K CB 0.438 32.865 32.500 -0.122 0.000 0.888 44 K HN 0.778 nan 8.250 nan 0.000 0.502 45 S N -0.748 114.843 115.700 -0.181 0.000 2.588 45 S HA 0.652 5.123 4.470 0.002 0.000 0.269 45 S C -1.418 173.161 174.600 -0.035 0.000 1.157 45 S CA -0.971 57.176 58.200 -0.089 0.000 0.824 45 S CB 1.586 64.736 63.200 -0.084 0.000 1.126 45 S HN 0.086 nan 8.310 nan 0.000 0.464 46 F N 1.541 121.408 119.950 -0.139 0.000 2.573 46 F HA 0.675 5.203 4.527 0.001 0.000 0.316 46 F C -1.463 174.316 175.800 -0.035 0.000 1.148 46 F CA -0.310 57.619 58.000 -0.118 0.000 0.940 46 F CB 1.553 40.476 39.000 -0.129 0.000 1.214 46 F HN 0.777 nan 8.300 nan 0.000 0.448 47 N N 5.749 124.033 118.700 -0.693 0.000 2.284 47 N HA 0.450 5.191 4.740 0.002 0.000 0.289 47 N C -1.874 173.266 175.510 -0.616 0.000 1.179 47 N CA -0.370 52.363 53.050 -0.528 0.000 0.774 47 N CB 2.794 41.094 38.487 -0.312 0.000 1.548 47 N HN 0.781 nan 8.380 nan 0.000 0.473 48 W N -0.186 120.774 121.300 -0.566 0.000 3.074 48 W HA 0.763 5.424 4.660 0.002 0.000 0.332 48 W C -1.148 175.158 176.519 -0.355 0.000 1.253 48 W CA -0.907 56.125 57.345 -0.522 0.000 1.180 48 W CB 0.844 30.011 29.460 -0.488 0.000 1.445 48 W HN 0.625 nan 8.180 nan 0.000 0.573 49 G N 0.532 109.138 108.800 -0.322 0.000 2.548 49 G HA2 0.606 4.567 3.960 0.002 0.000 0.301 49 G HA3 0.606 4.567 3.960 0.002 0.000 0.301 49 G C -1.455 173.301 174.900 -0.240 0.000 1.349 49 G CA -0.214 44.596 45.100 -0.484 0.000 0.792 49 G HN 0.863 nan 8.290 nan 0.000 0.481 50 T N -1.992 112.405 114.554 -0.261 0.000 2.907 50 T HA 0.554 4.905 4.350 0.002 0.000 0.292 50 T C -0.673 173.957 174.700 -0.118 0.000 1.043 50 T CA -0.514 61.453 62.100 -0.221 0.000 1.003 50 T CB 2.036 70.747 68.868 -0.262 0.000 1.084 50 T HN 0.608 nan 8.240 nan 0.000 0.483 51 D N 0.826 121.197 120.400 -0.047 0.000 2.662 51 D HA -0.058 4.583 4.640 0.002 0.000 0.237 51 D C 0.821 177.106 176.300 -0.025 0.000 1.154 51 D CA 0.166 54.160 54.000 -0.010 0.000 0.861 51 D CB 0.117 40.942 40.800 0.041 0.000 1.146 51 D HN 0.567 nan 8.370 nan 0.000 0.518 52 L N 3.395 124.598 121.223 -0.034 0.000 2.492 52 L HA 0.145 4.486 4.340 0.002 0.000 0.223 52 L C 1.907 178.766 176.870 -0.019 0.000 1.132 52 L CA 0.481 55.298 54.840 -0.038 0.000 0.850 52 L CB -0.354 41.676 42.059 -0.048 0.000 0.966 52 L HN 0.823 nan 8.230 nan 0.000 0.454 53 G N -0.020 108.777 108.800 -0.006 0.000 2.160 53 G HA2 -0.317 3.644 3.960 0.002 0.000 0.244 53 G HA3 -0.317 3.644 3.960 0.002 0.000 0.244 53 G C 0.587 175.487 174.900 -0.001 0.000 1.022 53 G CA 0.472 45.574 45.100 0.003 0.000 0.741 53 G HN 0.349 nan 8.290 nan 0.000 0.508 54 M N -0.033 119.564 119.600 -0.005 0.000 2.371 54 M HA 0.224 4.705 4.480 0.002 0.000 0.246 54 M C 1.159 177.458 176.300 -0.002 0.000 1.103 54 M CA 0.579 55.876 55.300 -0.006 0.000 1.010 54 M CB 0.257 32.850 32.600 -0.013 0.000 1.457 54 M HN 0.591 nan 8.290 nan 0.000 0.486 55 E N 0.079 120.280 120.200 0.002 0.000 2.249 55 E HA 0.440 4.791 4.350 0.002 0.000 0.263 55 E C -0.805 175.801 176.600 0.009 0.000 0.950 55 E CA -0.851 55.552 56.400 0.005 0.000 0.827 55 E CB 1.070 30.775 29.700 0.008 0.000 1.220 55 E HN -0.148 nan 8.360 nan 0.000 0.411 56 S N 0.520 116.226 115.700 0.010 0.000 2.642 56 S HA 0.003 4.474 4.470 0.002 0.000 0.308 56 S C 1.084 175.694 174.600 0.017 0.000 1.255 56 S CA 0.256 58.463 58.200 0.012 0.000 1.057 56 S CB 0.695 63.902 63.200 0.011 0.000 0.785 56 S HN 0.665 nan 8.310 nan 0.000 0.500 57 A N 3.643 126.473 122.820 0.016 0.000 2.076 57 A HA -0.164 4.157 4.320 0.002 0.000 0.220 57 A C 1.840 179.439 177.584 0.025 0.000 1.160 57 A CA 1.649 53.699 52.037 0.021 0.000 0.653 57 A CB -0.461 18.550 19.000 0.017 0.000 0.801 57 A HN 0.851 nan 8.150 nan 0.000 0.455 58 E N -0.268 119.945 120.200 0.023 0.000 2.152 58 E HA -0.082 4.269 4.350 0.002 0.000 0.192 58 E C 1.494 178.117 176.600 0.037 0.000 0.983 58 E CA 0.588 57.003 56.400 0.025 0.000 0.818 58 E CB -0.427 29.285 29.700 0.020 0.000 0.758 58 E HN 0.375 nan 8.360 nan 0.000 0.467 59 L N 1.624 122.869 121.223 0.036 0.000 2.201 59 L HA -0.095 4.246 4.340 0.002 0.000 0.212 59 L C 1.355 178.264 176.870 0.064 0.000 1.105 59 L CA 1.821 56.686 54.840 0.041 0.000 0.775 59 L CB -1.188 40.887 42.059 0.028 0.000 0.913 59 L HN 0.347 nan 8.230 nan 0.000 0.440 60 N N -1.217 117.530 118.700 0.078 0.000 2.515 60 N HA -0.114 4.627 4.740 0.002 0.000 0.185 60 N C 0.206 175.844 175.510 0.214 0.000 1.109 60 N CA -0.078 53.049 53.050 0.129 0.000 0.903 60 N CB 0.033 38.590 38.487 0.116 0.000 0.969 60 N HN -0.036 nan 8.380 nan 0.000 0.450 61 R N -0.453 120.129 120.500 0.137 0.000 3.416 61 R HA -0.182 4.159 4.340 0.002 0.000 0.263 61 R C 1.095 177.380 176.300 -0.025 0.000 1.053 61 R CA 0.888 57.054 56.100 0.110 0.000 0.705 61 R CB -2.570 27.857 30.300 0.211 0.000 1.124 61 R HN 0.743 nan 8.270 nan 0.000 0.444 62 G N -1.770 107.011 108.800 -0.031 0.000 2.225 62 G HA2 -0.396 3.565 3.960 0.002 0.000 0.254 62 G HA3 -0.396 3.565 3.960 0.002 0.000 0.254 62 G C 0.062 174.872 174.900 -0.150 0.000 0.988 62 G CA 0.452 45.473 45.100 -0.132 0.000 0.625 62 G HN 0.401 nan 8.290 nan 0.000 0.527 63 Y N 1.600 121.930 120.300 0.050 0.000 2.377 63 Y HA 0.398 4.949 4.550 0.002 0.000 0.330 63 Y C 2.056 178.023 175.900 0.112 0.000 1.108 63 Y CA 0.788 58.931 58.100 0.072 0.000 1.308 63 Y CB 1.211 39.711 38.460 0.066 0.000 1.216 63 Y HN 0.206 nan 8.280 nan 0.000 0.518 64 T N -2.161 112.589 114.554 0.328 0.000 3.000 64 T HA 0.171 4.522 4.350 0.002 0.000 0.248 64 T C 0.198 175.107 174.700 0.349 0.000 1.034 64 T CA 0.204 62.512 62.100 0.347 0.000 1.060 64 T CB -0.001 69.147 68.868 0.466 0.000 0.983 64 T HN 0.581 nan 8.240 nan 0.000 0.482 65 H N 0.594 119.799 119.070 0.225 0.000 2.622 65 H HA 0.725 5.282 4.556 0.002 0.000 0.363 65 H C -1.053 174.281 175.328 0.010 0.000 1.151 65 H CA -1.046 55.084 56.048 0.137 0.000 1.184 65 H CB 2.169 32.115 29.762 0.307 0.000 1.643 65 H HN 0.391 nan 8.280 nan 0.000 0.531 66 A N 3.023 125.774 122.820 -0.114 0.000 2.355 66 A HA 0.642 4.963 4.320 0.002 0.000 0.317 66 A C -1.514 175.858 177.584 -0.354 0.000 1.094 66 A CA -0.559 51.412 52.037 -0.109 0.000 0.764 66 A CB 0.673 19.632 19.000 -0.068 0.000 1.230 66 A HN 0.501 nan 8.150 nan 0.000 0.448 67 F N 0.772 120.807 119.950 0.143 0.000 2.507 67 F HA 0.443 4.971 4.527 0.002 0.000 0.328 67 F C 0.279 176.027 175.800 -0.087 0.000 1.136 67 F CA -0.157 57.855 58.000 0.021 0.000 0.930 67 F CB 2.369 41.501 39.000 0.221 0.000 1.166 67 F HN 0.569 nan 8.300 nan 0.000 0.436 68 E N 2.087 122.205 120.200 -0.137 0.000 2.155 68 E HA 0.459 4.811 4.350 0.002 0.000 0.264 68 E C -1.102 175.442 176.600 -0.094 0.000 0.886 68 E CA -0.633 55.703 56.400 -0.106 0.000 0.752 68 E CB 1.996 31.608 29.700 -0.147 0.000 1.133 68 E HN 0.418 nan 8.360 nan 0.000 0.414 69 S N 1.761 117.482 115.700 0.035 0.000 2.454 69 S HA 0.419 4.890 4.470 0.002 0.000 0.306 69 S C -0.302 174.153 174.600 -0.242 0.000 1.100 69 S CA -0.615 57.553 58.200 -0.054 0.000 1.087 69 S CB 1.658 64.865 63.200 0.013 0.000 1.019 69 S HN 0.326 nan 8.310 nan 0.000 0.480 70 T N 3.687 117.957 114.554 -0.473 0.000 2.824 70 T HA 0.705 5.056 4.350 0.002 0.000 0.280 70 T C -0.857 173.404 174.700 -0.733 0.000 0.995 70 T CA -0.233 61.631 62.100 -0.393 0.000 1.009 70 T CB 0.337 69.073 68.868 -0.219 0.000 0.955 70 T HN 0.376 nan 8.240 nan 0.000 0.452 71 F N 0.083 119.974 119.950 -0.098 0.000 2.664 71 F HA 0.460 4.988 4.527 0.003 0.000 0.329 71 F C 1.392 177.169 175.800 -0.038 0.000 1.090 71 F CA -1.037 56.919 58.000 -0.075 0.000 0.978 71 F CB 1.525 40.462 39.000 -0.104 0.000 1.378 71 F HN 0.523 nan 8.300 nan 0.000 0.495 72 E N -0.159 120.158 120.200 0.194 0.000 2.476 72 E HA 0.174 4.525 4.350 0.002 0.000 0.199 72 E C -0.533 176.164 176.600 0.160 0.000 1.021 72 E CA 0.208 56.688 56.400 0.133 0.000 0.907 72 E CB 0.662 30.419 29.700 0.095 0.000 0.974 72 E HN 0.536 nan 8.360 nan 0.000 0.489 73 S N -1.440 114.351 115.700 0.153 0.000 2.595 73 S HA 0.274 4.745 4.470 0.002 0.000 0.270 73 S C 0.137 174.739 174.600 0.003 0.000 1.145 73 S CA -0.933 57.348 58.200 0.136 0.000 0.825 73 S CB 1.570 64.838 63.200 0.113 0.000 1.107 73 S HN -0.113 nan 8.310 nan 0.000 0.461 74 K N 1.159 121.546 120.400 -0.022 0.000 2.063 74 K HA -0.119 4.202 4.320 0.002 0.000 0.208 74 K C 2.381 178.917 176.600 -0.107 0.000 1.048 74 K CA 1.917 58.129 56.287 -0.124 0.000 0.928 74 K CB -0.436 32.025 32.500 -0.065 0.000 0.713 74 K HN 0.762 nan 8.250 nan 0.000 0.442 75 S N 0.178 115.857 115.700 -0.035 0.000 2.423 75 S HA -0.084 4.387 4.470 0.002 0.000 0.231 75 S C 2.143 176.716 174.600 -0.045 0.000 1.014 75 S CA 1.103 59.283 58.200 -0.032 0.000 0.965 75 S CB -0.433 62.770 63.200 0.005 0.000 0.785 75 S HN 0.376 nan 8.310 nan 0.000 0.495 76 G N 1.531 110.311 108.800 -0.032 0.000 2.394 76 G HA2 0.036 3.997 3.960 0.002 0.000 0.215 76 G HA3 0.036 3.997 3.960 0.002 0.000 0.215 76 G C 1.390 176.160 174.900 -0.216 0.000 1.165 76 G CA 0.599 45.706 45.100 0.011 0.000 0.784 76 G HN 0.458 nan 8.290 nan 0.000 0.535 77 L N -0.095 120.798 121.223 -0.550 0.000 2.046 77 L HA -0.108 4.233 4.340 0.002 0.000 0.208 77 L C 2.950 179.551 176.870 -0.449 0.000 1.077 77 L CA 1.972 56.209 54.840 -1.005 0.000 0.747 77 L CB -0.196 41.392 42.059 -0.784 0.000 0.896 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 Q N 0.409 120.055 119.800 -0.256 0.000 2.084 78 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 78 Q C 1.934 177.876 176.000 -0.097 0.000 0.978 78 Q CA 1.944 57.658 55.803 -0.148 0.000 0.844 78 Q CB -0.094 28.584 28.738 -0.100 0.000 0.898 78 Q HN 0.459 nan 8.270 nan 0.000 0.426 79 E N -1.317 118.844 120.200 -0.065 0.000 2.058 79 E HA -0.240 4.111 4.350 0.002 0.000 0.194 79 E C 1.738 178.343 176.600 0.008 0.000 0.997 79 E CA 1.299 57.691 56.400 -0.013 0.000 0.801 79 E CB -0.309 29.408 29.700 0.028 0.000 0.746 79 E HN 0.518 nan 8.360 nan 0.000 0.450 80 Y N 1.060 121.289 120.300 -0.118 0.000 2.128 80 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 80 Y C 1.856 177.700 175.900 -0.095 0.000 1.154 80 Y CA 1.550 59.610 58.100 -0.066 0.000 1.149 80 Y CB -0.188 38.215 38.460 -0.094 0.000 0.976 80 Y HN -0.018 nan 8.280 nan 0.000 0.505 81 L N -0.125 121.005 121.223 -0.156 0.000 2.201 81 L HA -0.173 4.168 4.340 0.002 0.000 0.212 81 L C 1.275 178.041 176.870 -0.173 0.000 1.105 81 L CA 1.295 56.010 54.840 -0.208 0.000 0.775 81 L CB -0.408 41.573 42.059 -0.130 0.000 0.913 81 L HN 0.203 nan 8.230 nan 0.000 0.440 82 D N -0.700 119.624 120.400 -0.127 0.000 2.339 82 D HA 0.011 4.652 4.640 0.002 0.000 0.217 82 D C 1.055 177.302 176.300 -0.089 0.000 1.050 82 D CA 0.211 54.157 54.000 -0.090 0.000 0.856 82 D CB 0.166 40.930 40.800 -0.060 0.000 0.922 82 D HN 0.224 nan 8.370 nan 0.000 0.518 83 S N -0.183 115.443 115.700 -0.123 0.000 2.576 83 S HA 0.408 4.879 4.470 0.002 0.000 0.276 83 S C 1.431 175.978 174.600 -0.089 0.000 1.339 83 S CA -0.236 57.907 58.200 -0.095 0.000 1.039 83 S CB 2.087 65.224 63.200 -0.104 0.000 0.902 83 S HN 0.068 nan 8.310 nan 0.000 0.516 84 A N 3.164 125.952 122.820 -0.054 0.000 1.930 84 A HA 0.197 4.518 4.320 0.002 0.000 0.217 84 A C 2.384 179.946 177.584 -0.037 0.000 1.175 84 A CA 1.513 53.526 52.037 -0.040 0.000 0.627 84 A CB -1.552 17.433 19.000 -0.024 0.000 0.815 84 A HN 1.370 nan 8.150 nan 0.000 0.443 85 A N -0.349 122.446 122.820 -0.041 0.000 1.908 85 A HA -0.080 4.241 4.320 0.002 0.000 0.218 85 A C 2.132 179.694 177.584 -0.037 0.000 1.181 85 A CA 1.803 53.821 52.037 -0.032 0.000 0.627 85 A CB -0.617 18.364 19.000 -0.032 0.000 0.818 85 A HN 0.694 nan 8.150 nan 0.000 0.445 86 L N -0.364 120.791 121.223 -0.113 0.000 2.056 86 L HA -0.004 4.337 4.340 0.002 0.000 0.207 86 L C 2.652 179.502 176.870 -0.034 0.000 1.078 86 L CA 2.111 56.869 54.840 -0.137 0.000 0.749 86 L CB -0.763 41.053 42.059 -0.405 0.000 0.901 86 L HN 0.334 nan 8.230 nan 0.000 0.433 87 A N -0.511 122.274 122.820 -0.058 0.000 1.933 87 A HA -0.094 4.227 4.320 0.002 0.000 0.218 87 A C 2.431 180.008 177.584 -0.012 0.000 1.175 87 A CA 1.736 53.749 52.037 -0.040 0.000 0.628 87 A CB -1.077 17.896 19.000 -0.046 0.000 0.814 87 A HN 0.565 nan 8.150 nan 0.000 0.444 88 A N -1.294 121.534 122.820 0.013 0.000 1.930 88 A HA 0.016 4.337 4.320 0.002 0.000 0.217 88 A C 2.066 179.695 177.584 0.074 0.000 1.175 88 A CA 1.375 53.432 52.037 0.034 0.000 0.627 88 A CB -0.667 18.356 19.000 0.039 0.000 0.815 88 A HN 0.689 nan 8.150 nan 0.000 0.443 89 F N 0.912 120.824 119.950 -0.064 0.000 2.102 89 F HA -0.060 4.468 4.527 0.001 0.000 0.298 89 F C 2.490 178.256 175.800 -0.057 0.000 1.105 89 F CA 1.490 59.443 58.000 -0.077 0.000 1.239 89 F CB -0.186 38.699 39.000 -0.192 0.000 0.991 89 F HN 0.248 nan 8.300 nan 0.000 0.474 90 A N 0.040 122.754 122.820 -0.176 0.000 1.933 90 A HA -0.236 4.085 4.320 0.002 0.000 0.218 90 A C 2.044 179.499 177.584 -0.215 0.000 1.175 90 A CA 1.715 53.608 52.037 -0.240 0.000 0.628 90 A CB -1.039 17.910 19.000 -0.084 0.000 0.814 90 A HN 0.620 nan 8.150 nan 0.000 0.444 91 E N -0.353 119.768 120.200 -0.132 0.000 2.070 91 E HA -0.154 4.197 4.350 0.002 0.000 0.197 91 E C 1.862 178.390 176.600 -0.120 0.000 1.004 91 E CA 1.761 58.102 56.400 -0.098 0.000 0.805 91 E CB -0.507 29.164 29.700 -0.047 0.000 0.744 91 E HN 0.453 nan 8.360 nan 0.000 0.451 92 G N -1.057 107.672 108.800 -0.118 0.000 2.539 92 G HA2 -0.133 3.828 3.960 0.002 0.000 0.215 92 G HA3 -0.133 3.828 3.960 0.002 0.000 0.215 92 G C 1.297 175.940 174.900 -0.428 0.000 1.141 92 G CA 0.211 45.267 45.100 -0.073 0.000 0.806 92 G HN 0.370 nan 8.290 nan 0.000 0.533 93 F N 0.821 120.245 119.950 -0.876 0.000 2.179 93 F HA 0.221 4.749 4.527 0.001 0.000 0.292 93 F C 2.378 177.761 175.800 -0.694 0.000 1.089 93 F CA 0.580 57.850 58.000 -1.217 0.000 1.295 93 F CB 0.099 38.109 39.000 -1.650 0.000 1.041 93 F HN -0.035 nan 8.300 nan 0.000 0.487 94 L N 0.687 121.567 121.223 -0.572 0.000 2.046 94 L HA -0.152 4.189 4.340 0.002 0.000 0.208 94 L C -0.678 175.947 176.870 -0.408 0.000 1.077 94 L CA 1.133 55.677 54.840 -0.493 0.000 0.747 94 L CB -2.134 39.765 42.059 -0.266 0.000 0.896 94 L HN 0.123 nan 8.230 nan 0.000 0.432 95 P HA -0.164 nan 4.420 nan 0.000 0.223 95 P C 1.422 178.589 177.300 -0.221 0.000 1.144 95 P CA 1.503 64.471 63.100 -0.219 0.000 0.783 95 P CB -0.232 31.374 31.700 -0.158 0.000 0.771 96 T N -4.880 109.482 114.554 -0.320 0.000 3.129 96 T HA 0.122 4.473 4.350 0.002 0.000 0.251 96 T C 0.495 175.081 174.700 -0.189 0.000 1.117 96 T CA 0.042 62.022 62.100 -0.199 0.000 1.034 96 T CB -0.446 68.323 68.868 -0.165 0.000 0.968 96 T HN -0.202 nan 8.240 nan 0.000 0.526 97 L N 2.482 123.498 121.223 -0.345 0.000 2.325 97 L HA 0.518 4.859 4.340 0.002 0.000 0.279 97 L C 1.320 178.057 176.870 -0.221 0.000 1.054 97 L CA -0.049 54.567 54.840 -0.373 0.000 0.804 97 L CB 1.831 43.608 42.059 -0.470 0.000 1.200 97 L HN 0.281 nan 8.230 nan 0.000 0.436 98 S N 0.390 115.975 115.700 -0.193 0.000 2.564 98 S HA 0.289 4.760 4.470 0.002 0.000 0.231 98 S C 0.464 174.979 174.600 -0.143 0.000 1.067 98 S CA -0.362 57.758 58.200 -0.134 0.000 0.908 98 S CB 0.300 63.442 63.200 -0.097 0.000 0.809 98 S HN 0.624 nan 8.310 nan 0.000 0.491 99 Q N 0.455 120.148 119.800 -0.178 0.000 2.359 99 Q HA 0.760 5.101 4.340 0.002 0.000 0.275 99 Q C -1.029 174.979 176.000 0.013 0.000 1.082 99 Q CA -0.849 54.853 55.803 -0.168 0.000 0.849 99 Q CB 2.253 30.680 28.738 -0.519 0.000 1.377 99 Q HN 0.343 nan 8.270 nan 0.000 0.452 100 R N 0.689 121.348 120.500 0.265 0.000 2.644 100 R HA 0.610 4.951 4.340 0.002 0.000 0.257 100 R C -2.484 173.984 176.300 0.280 0.000 1.082 100 R CA -0.414 55.843 56.100 0.263 0.000 0.927 100 R CB 1.253 31.592 30.300 0.065 0.000 1.258 100 R HN 0.663 nan 8.270 nan 0.000 0.459 101 L N 3.670 124.953 121.223 0.100 0.000 2.513 101 L HA 0.727 5.068 4.340 0.002 0.000 0.261 101 L C -1.759 175.122 176.870 0.018 0.000 0.945 101 L CA -0.741 54.086 54.840 -0.021 0.000 0.848 101 L CB 2.557 44.432 42.059 -0.305 0.000 1.334 101 L HN 0.486 nan 8.230 nan 0.000 0.407 102 V N 5.371 125.319 119.914 0.057 0.000 2.709 102 V HA 0.608 4.729 4.120 0.002 0.000 0.308 102 V C -0.778 175.384 176.094 0.112 0.000 1.062 102 V CA -0.516 61.846 62.300 0.103 0.000 0.901 102 V CB 2.019 33.952 31.823 0.183 0.000 1.003 102 V HN 0.647 nan 8.190 nan 0.000 0.425 103 I N 2.783 123.445 120.570 0.154 0.000 2.610 103 I HA 0.496 4.667 4.170 0.002 0.000 0.289 103 I C -1.522 174.796 176.117 0.336 0.000 1.163 103 I CA -0.252 61.166 61.300 0.196 0.000 1.044 103 I CB 1.942 40.013 38.000 0.118 0.000 1.251 103 I HN 0.577 nan 8.210 nan 0.000 0.424 104 D N 7.552 128.115 120.400 0.271 0.000 2.163 104 D HA 0.545 5.186 4.640 0.002 0.000 0.248 104 D C -1.461 174.974 176.300 0.226 0.000 1.035 104 D CA 0.375 54.475 54.000 0.166 0.000 0.872 104 D CB 1.782 42.594 40.800 0.020 0.000 1.183 104 D HN 0.481 nan 8.370 nan 0.000 0.445 105 Y N -1.783 118.453 120.300 -0.107 0.000 2.624 105 Y HA 0.474 5.025 4.550 0.001 0.000 0.334 105 Y C -1.003 174.746 175.900 -0.253 0.000 1.155 105 Y CA -1.488 56.519 58.100 -0.156 0.000 1.046 105 Y CB 0.511 38.933 38.460 -0.063 0.000 1.316 105 Y HN 0.110 nan 8.280 nan 0.000 0.457 106 F N 1.813 121.649 119.950 -0.190 0.000 2.450 106 F HA 0.336 4.863 4.527 0.001 0.000 0.339 106 F C 0.444 176.042 175.800 -0.337 0.000 1.146 106 F CA -0.413 57.352 58.000 -0.391 0.000 1.267 106 F CB 0.708 39.252 39.000 -0.759 0.000 1.178 106 F HN 0.358 nan 8.300 nan 0.000 0.585 107 L N 4.293 125.515 121.223 -0.003 0.000 2.397 107 L HA 0.196 4.537 4.340 0.002 0.000 0.263 107 L C -0.560 176.358 176.870 0.081 0.000 1.136 107 L CA -0.523 54.350 54.840 0.054 0.000 1.019 107 L CB -0.776 41.313 42.059 0.051 0.000 1.352 107 L HN 0.508 nan 8.230 nan 0.000 0.420 108 Y N 0.000 120.403 120.300 0.171 0.000 2.660 108 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.089 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758