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 1v9b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 I N -1.032 119.564 120.570 0.043 0.000 3.074 2 I HA 0.806 5.069 4.170 0.156 0.000 0.310 2 I C -1.557 174.587 176.117 0.045 0.000 1.153 2 I CA -1.159 60.145 61.300 0.007 0.000 0.993 2 I CB 2.421 40.389 38.000 -0.054 0.000 1.237 2 I HN 0.650 nan 8.210 nan 0.000 0.443 3 I N 3.340 123.922 120.570 0.020 0.000 2.474 3 I HA 0.522 4.786 4.170 0.156 0.000 0.294 3 I C -0.546 175.610 176.117 0.065 0.000 1.005 3 I CA -0.818 60.520 61.300 0.064 0.000 1.113 3 I CB 2.087 40.117 38.000 0.049 0.000 1.289 3 I HN 0.373 nan 8.210 nan 0.000 0.436 4 V N 7.046 127.046 119.914 0.144 0.000 2.487 4 V HA 0.358 4.571 4.120 0.156 0.000 0.298 4 V C -0.932 175.314 176.094 0.254 0.000 1.028 4 V CA -0.796 61.620 62.300 0.193 0.000 0.860 4 V CB 2.084 34.075 31.823 0.279 0.000 0.991 4 V HN 0.590 nan 8.190 nan 0.000 0.427 5 Y N 3.360 123.716 120.300 0.093 0.000 2.352 5 Y HA 0.723 5.359 4.550 0.143 0.000 0.339 5 Y C 0.072 176.022 175.900 0.084 0.000 0.992 5 Y CA 0.030 58.182 58.100 0.087 0.000 1.100 5 Y CB 2.007 40.499 38.460 0.054 0.000 1.192 5 Y HN 0.695 nan 8.280 nan 0.000 0.458 6 T N 3.189 117.458 114.554 -0.474 0.000 2.821 6 T HA 0.549 4.993 4.350 0.156 0.000 0.306 6 T C -1.190 173.169 174.700 -0.568 0.000 1.313 6 T CA -0.341 61.488 62.100 -0.450 0.000 1.012 6 T CB 1.400 70.129 68.868 -0.233 0.000 1.298 6 T HN 0.786 nan 8.240 nan 0.000 0.502 7 T N 0.371 114.652 114.554 -0.455 0.000 2.916 7 T HA 0.843 5.286 4.350 0.156 0.000 0.292 7 T C -1.364 173.040 174.700 -0.493 0.000 1.055 7 T CA -0.611 61.317 62.100 -0.287 0.000 1.009 7 T CB 1.214 70.072 68.868 -0.017 0.000 1.118 7 T HN 0.369 nan 8.240 nan 0.000 0.497 8 F N 1.348 121.158 119.950 -0.235 0.000 2.588 8 F HA 0.533 5.147 4.527 0.147 0.000 0.314 8 F C -1.658 173.912 175.800 -0.383 0.000 1.069 8 F CA -2.487 55.236 58.000 -0.462 0.000 0.931 8 F CB 2.383 41.085 39.000 -0.497 0.000 1.260 8 F HN 0.350 nan 8.300 nan 0.000 0.465 9 P HA -0.021 nan 4.420 nan 0.000 0.229 9 P C -0.804 176.447 177.300 -0.083 0.000 1.160 9 P CA 1.184 64.249 63.100 -0.058 0.000 0.777 9 P CB 0.184 31.888 31.700 0.007 0.000 0.814 10 D N -4.129 116.193 120.400 -0.131 0.000 2.665 10 D HA 0.128 4.862 4.640 0.156 0.000 0.287 10 D C 0.014 176.189 176.300 -0.209 0.000 1.266 10 D CA -0.816 53.112 54.000 -0.120 0.000 0.830 10 D CB -0.402 40.384 40.800 -0.024 0.000 1.356 10 D HN -0.248 nan 8.370 nan 0.000 0.437 11 W N -0.019 121.220 121.300 -0.102 0.000 2.436 11 W HA 0.076 4.764 4.660 0.048 0.000 0.284 11 W C 2.200 178.617 176.519 -0.169 0.000 1.225 11 W CA 1.017 58.282 57.345 -0.134 0.000 1.271 11 W CB 0.025 29.430 29.460 -0.093 0.000 1.114 11 W HN 0.676 nan 8.180 nan 0.000 0.559 12 E N 0.612 120.853 120.200 0.068 0.000 2.038 12 E HA -0.260 4.183 4.350 0.156 0.000 0.195 12 E C 2.280 178.809 176.600 -0.119 0.000 1.000 12 E CA 2.376 58.767 56.400 -0.014 0.000 0.803 12 E CB -0.260 29.433 29.700 -0.012 0.000 0.750 12 E HN 0.210 nan 8.360 nan 0.000 0.448 13 S N 0.480 116.074 115.700 -0.177 0.000 2.371 13 S HA -0.038 4.525 4.470 0.156 0.000 0.224 13 S C 2.267 176.496 174.600 -0.620 0.000 1.029 13 S CA 0.885 58.922 58.200 -0.273 0.000 0.978 13 S CB -0.387 62.699 63.200 -0.190 0.000 0.833 13 S HN 0.405 nan 8.310 nan 0.000 0.466 14 A N 2.138 124.435 122.820 -0.871 0.000 1.883 14 A HA -0.148 4.265 4.320 0.156 0.000 0.217 14 A C 2.222 179.313 177.584 -0.822 0.000 1.186 14 A CA 1.720 52.832 52.037 -1.541 0.000 0.624 14 A CB -0.850 17.539 19.000 -1.018 0.000 0.822 14 A HN 0.667 nan 8.150 nan 0.000 0.444 15 E N -0.813 119.164 120.200 -0.372 0.000 2.106 15 E HA -0.202 4.241 4.350 0.156 0.000 0.192 15 E C 2.103 178.600 176.600 -0.171 0.000 0.984 15 E CA 1.354 57.653 56.400 -0.169 0.000 0.806 15 E CB -0.090 29.603 29.700 -0.011 0.000 0.750 15 E HN 0.553 nan 8.360 nan 0.000 0.458 16 K N 1.151 121.435 120.400 -0.192 0.000 2.025 16 K HA -0.115 4.298 4.320 0.156 0.000 0.207 16 K C 1.888 178.401 176.600 -0.145 0.000 1.049 16 K CA 1.160 57.364 56.287 -0.138 0.000 0.933 16 K CB -0.464 31.963 32.500 -0.121 0.000 0.714 16 K HN -0.063 nan 8.250 nan 0.000 0.438 17 V N 0.134 119.910 119.914 -0.230 0.000 2.307 17 V HA -0.175 4.038 4.120 0.156 0.000 0.245 17 V C 2.327 178.366 176.094 -0.091 0.000 1.045 17 V CA 1.579 63.796 62.300 -0.138 0.000 1.024 17 V CB -0.248 31.519 31.823 -0.094 0.000 0.651 17 V HN 0.174 nan 8.190 nan 0.000 0.449 18 V N -0.201 119.617 119.914 -0.161 0.000 2.343 18 V HA -0.259 3.954 4.120 0.156 0.000 0.247 18 V C 2.430 178.505 176.094 -0.032 0.000 1.051 18 V CA 2.000 64.261 62.300 -0.066 0.000 1.036 18 V CB -0.603 31.168 31.823 -0.086 0.000 0.654 18 V HN 0.546 nan 8.190 nan 0.000 0.451 19 K N -0.643 119.728 120.400 -0.049 0.000 2.148 19 K HA -0.116 4.298 4.320 0.156 0.000 0.204 19 K C 2.139 178.728 176.600 -0.018 0.000 1.050 19 K CA 1.674 57.947 56.287 -0.024 0.000 0.942 19 K CB -0.320 32.163 32.500 -0.028 0.000 0.724 19 K HN 0.449 nan 8.250 nan 0.000 0.446 20 T N 1.841 116.379 114.554 -0.026 0.000 2.812 20 T HA -0.027 4.416 4.350 0.156 0.000 0.264 20 T C 1.808 176.505 174.700 -0.006 0.000 1.042 20 T CA 0.832 62.922 62.100 -0.016 0.000 1.140 20 T CB -0.069 68.788 68.868 -0.018 0.000 0.870 20 T HN 0.102 nan 8.240 nan 0.000 0.445 21 L N 0.298 121.523 121.223 0.003 0.000 2.141 21 L HA 0.005 4.438 4.340 0.156 0.000 0.209 21 L C 2.369 179.243 176.870 0.007 0.000 1.094 21 L CA 0.917 55.765 54.840 0.014 0.000 0.763 21 L CB -0.521 41.560 42.059 0.038 0.000 0.908 21 L HN 0.245 nan 8.230 nan 0.000 0.437 22 L N -0.418 120.809 121.223 0.006 0.000 2.044 22 L HA -0.179 4.254 4.340 0.156 0.000 0.205 22 L C 2.634 179.499 176.870 -0.009 0.000 1.075 22 L CA 1.306 56.147 54.840 0.002 0.000 0.747 22 L CB -0.331 41.737 42.059 0.015 0.000 0.903 22 L HN 0.150 nan 8.230 nan 0.000 0.435 23 K N 0.065 120.461 120.400 -0.007 0.000 2.103 23 K HA -0.191 4.222 4.320 0.156 0.000 0.207 23 K C 1.675 178.267 176.600 -0.014 0.000 1.048 23 K CA 1.420 57.702 56.287 -0.010 0.000 0.930 23 K CB -0.103 32.392 32.500 -0.009 0.000 0.716 23 K HN 0.386 nan 8.250 nan 0.000 0.444 24 E N 0.518 120.711 120.200 -0.013 0.000 2.502 24 E HA 0.016 4.459 4.350 0.156 0.000 0.194 24 E C -0.409 176.179 176.600 -0.020 0.000 1.062 24 E CA -0.115 56.276 56.400 -0.014 0.000 0.867 24 E CB 0.091 29.785 29.700 -0.010 0.000 0.888 24 E HN 0.155 nan 8.360 nan 0.000 0.510 25 R N 0.121 120.606 120.500 -0.026 0.000 3.416 25 R HA -0.206 4.228 4.340 0.156 0.000 0.263 25 R C 0.663 176.941 176.300 -0.036 0.000 1.053 25 R CA 0.112 56.186 56.100 -0.043 0.000 0.705 25 R CB -1.963 28.304 30.300 -0.056 0.000 1.124 25 R HN 0.294 nan 8.270 nan 0.000 0.444 26 L N 0.158 121.372 121.223 -0.016 0.000 2.446 26 L HA 0.224 4.658 4.340 0.156 0.000 0.219 26 L C 1.232 178.109 176.870 0.011 0.000 1.116 26 L CA 0.625 55.465 54.840 -0.000 0.000 0.844 26 L CB 0.150 42.216 42.059 0.010 0.000 0.970 26 L HN 0.322 nan 8.230 nan 0.000 0.457 27 I N -4.838 115.732 120.570 -0.000 0.000 2.994 27 I HA 0.777 5.040 4.170 0.156 0.000 0.306 27 I C -0.554 175.533 176.117 -0.049 0.000 1.195 27 I CA -0.998 60.306 61.300 0.007 0.000 1.001 27 I CB 1.866 39.900 38.000 0.057 0.000 1.244 27 I HN -0.251 nan 8.210 nan 0.000 0.437 31 N N 1.441 120.234 118.700 0.156 0.000 2.479 31 N HA 0.614 5.447 4.740 0.156 0.000 0.261 31 N C -1.105 174.497 175.510 0.154 0.000 0.979 31 N CA -0.486 52.655 53.050 0.151 0.000 0.930 31 N CB 1.534 40.107 38.487 0.145 0.000 1.172 31 N HN 0.564 nan 8.380 nan 0.000 0.499 32 L N 2.963 124.279 121.223 0.155 0.000 2.334 32 L HA 0.673 5.107 4.340 0.156 0.000 0.276 32 L C 0.019 177.000 176.870 0.184 0.000 1.014 32 L CA -0.958 53.946 54.840 0.106 0.000 0.815 32 L CB 1.223 43.298 42.059 0.027 0.000 1.268 32 L HN 0.514 nan 8.230 nan 0.000 0.428 33 R N 1.436 121.987 120.500 0.085 0.000 2.634 33 R HA 0.401 4.835 4.340 0.156 0.000 0.263 33 R C -1.269 175.066 176.300 0.060 0.000 1.060 33 R CA -0.745 55.469 56.100 0.190 0.000 0.898 33 R CB 1.301 31.724 30.300 0.206 0.000 1.253 33 R HN 0.655 nan 8.270 nan 0.000 0.461 34 E N 1.620 121.904 120.200 0.142 0.000 2.409 34 E HA 0.210 4.653 4.350 0.156 0.000 0.257 34 E C -0.437 176.220 176.600 0.095 0.000 1.150 34 E CA 0.187 56.598 56.400 0.017 0.000 0.942 34 E CB 0.415 30.212 29.700 0.161 0.000 0.979 34 E HN 0.753 nan 8.360 nan 0.000 0.447 35 H N -1.164 117.957 119.070 0.085 0.000 3.003 35 H HA 0.397 5.042 4.556 0.148 0.000 0.327 35 H C -1.369 174.018 175.328 0.098 0.000 1.353 35 H CA -1.148 54.966 56.048 0.110 0.000 1.142 35 H CB 0.742 30.585 29.762 0.136 0.000 1.864 35 H HN 0.335 nan 8.280 nan 0.000 0.529 36 R N 1.567 122.305 120.500 0.397 0.000 2.215 36 R HA 0.749 5.183 4.340 0.156 0.000 0.336 36 R C -1.043 175.458 176.300 0.336 0.000 0.996 36 R CA -0.642 55.617 56.100 0.265 0.000 0.847 36 R CB 0.577 31.030 30.300 0.256 0.000 1.127 36 R HN 0.817 nan 8.270 nan 0.000 0.465 37 A N 4.842 127.799 122.820 0.229 0.000 2.290 37 A HA 0.553 4.966 4.320 0.156 0.000 0.310 37 A C -1.193 176.446 177.584 0.092 0.000 1.202 37 A CA -0.384 51.812 52.037 0.264 0.000 0.837 37 A CB 0.359 19.530 19.000 0.285 0.000 1.139 37 A HN 0.638 nan 8.150 nan 0.000 0.509 38 F N 2.283 122.354 119.950 0.202 0.000 2.493 38 F HA 0.634 5.248 4.527 0.145 0.000 0.329 38 F C -0.240 175.663 175.800 0.171 0.000 1.126 38 F CA -0.289 57.765 58.000 0.090 0.000 0.937 38 F CB 1.686 40.678 39.000 -0.014 0.000 1.146 38 F HN 0.654 nan 8.300 nan 0.000 0.442 39 Y N -0.722 119.605 120.300 0.044 0.000 2.677 39 Y HA 0.552 5.193 4.550 0.151 0.000 0.334 39 Y C -1.744 174.169 175.900 0.022 0.000 1.196 39 Y CA -2.701 55.427 58.100 0.047 0.000 1.059 39 Y CB 0.512 39.037 38.460 0.109 0.000 1.315 39 Y HN 0.525 nan 8.280 nan 0.000 0.455 40 W N 2.686 124.111 121.300 0.209 0.000 2.272 40 W HA 0.380 5.137 4.660 0.161 0.000 0.318 40 W C -0.704 175.986 176.519 0.285 0.000 1.255 40 W CA -0.134 57.294 57.345 0.138 0.000 1.200 40 W CB 0.979 30.504 29.460 0.107 0.000 1.170 40 W HN 0.615 nan 8.180 nan 0.000 0.549 41 W N 6.112 127.592 121.300 0.300 0.000 2.740 41 W HA 0.153 4.909 4.660 0.160 0.000 0.316 41 W C -0.448 176.171 176.519 0.167 0.000 1.020 41 W CA -0.969 56.494 57.345 0.197 0.000 1.278 41 W CB 0.954 30.477 29.460 0.106 0.000 1.224 41 W HN 0.751 nan 8.180 nan 0.000 0.393 42 E N 2.830 122.844 120.200 -0.310 0.000 2.246 42 E HA -0.207 4.236 4.350 0.156 0.000 0.173 42 E C 0.782 177.382 176.600 0.000 0.000 1.532 42 E CA 1.256 57.516 56.400 -0.234 0.000 0.672 42 E CB -1.500 27.987 29.700 -0.356 0.000 1.078 42 E HN 1.096 nan 8.360 nan 0.000 0.338 43 G N 0.663 109.506 108.800 0.070 0.000 2.184 43 G HA2 -0.399 3.654 3.960 0.156 0.000 0.264 43 G HA3 -0.399 3.654 3.960 0.156 0.000 0.264 43 G C 0.109 175.246 174.900 0.395 0.000 0.975 43 G CA 0.787 45.976 45.100 0.148 0.000 0.642 43 G HN 0.758 nan 8.290 nan 0.000 0.536 44 K N -0.157 120.518 120.400 0.459 0.000 2.498 44 K HA 0.651 5.065 4.320 0.156 0.000 0.254 44 K C -0.391 176.216 176.600 0.011 0.000 0.933 44 K CA -1.220 55.224 56.287 0.261 0.000 0.806 44 K CB 1.238 33.819 32.500 0.136 0.000 1.301 44 K HN 0.077 nan 8.250 nan 0.000 0.432 45 I N 4.270 124.616 120.570 -0.372 0.000 2.363 45 I HA 0.097 4.361 4.170 0.156 0.000 0.292 45 I C 0.349 176.234 176.117 -0.387 0.000 1.075 45 I CA -0.196 60.743 61.300 -0.603 0.000 1.333 45 I CB 0.740 38.331 38.000 -0.681 0.000 1.415 45 I HN 0.435 nan 8.210 nan 0.000 0.502 46 E N 6.309 126.184 120.200 -0.541 0.000 2.250 46 E HA 0.383 4.826 4.350 0.156 0.000 0.269 46 E C -0.690 175.580 176.600 -0.551 0.000 1.018 46 E CA -0.512 55.548 56.400 -0.567 0.000 0.873 46 E CB 2.119 31.339 29.700 -0.799 0.000 1.134 46 E HN 0.492 nan 8.360 nan 0.000 0.403 47 E N 1.574 121.545 120.200 -0.382 0.000 2.265 47 E HA 0.239 4.682 4.350 0.156 0.000 0.262 47 E C -1.503 174.950 176.600 -0.245 0.000 0.889 47 E CA -0.423 55.712 56.400 -0.442 0.000 0.789 47 E CB 0.950 30.343 29.700 -0.512 0.000 1.221 47 E HN 0.278 nan 8.360 nan 0.000 0.414 48 D N 3.017 123.339 120.400 -0.129 0.000 2.756 48 D HA 0.160 4.893 4.640 0.156 0.000 0.226 48 D C -0.899 175.390 176.300 -0.019 0.000 1.186 48 D CA -0.729 53.253 54.000 -0.031 0.000 0.845 48 D CB 2.110 42.954 40.800 0.073 0.000 1.610 48 D HN 0.236 nan 8.370 nan 0.000 0.465 49 K N 1.111 121.497 120.400 -0.023 0.000 2.270 49 K HA 0.298 4.712 4.320 0.156 0.000 0.276 49 K C -0.384 176.176 176.600 -0.066 0.000 1.023 49 K CA 0.191 56.464 56.287 -0.024 0.000 0.955 49 K CB 0.977 33.474 32.500 -0.006 0.000 0.975 49 K HN 0.338 nan 8.250 nan 0.000 0.471 50 E N 1.640 121.719 120.200 -0.202 0.000 2.456 50 E HA 0.378 4.822 4.350 0.156 0.000 0.276 50 E C -1.471 174.796 176.600 -0.555 0.000 0.981 50 E CA -1.236 54.962 56.400 -0.337 0.000 0.814 50 E CB 2.196 31.696 29.700 -0.334 0.000 1.382 50 E HN 0.270 nan 8.360 nan 0.000 0.459 51 V N 1.375 120.980 119.914 -0.515 0.000 2.350 51 V HA 0.437 4.651 4.120 0.156 0.000 0.285 51 V C 0.233 176.131 176.094 -0.327 0.000 1.014 51 V CA -0.577 61.355 62.300 -0.614 0.000 0.831 51 V CB 1.205 32.446 31.823 -0.971 0.000 1.000 51 V HN 0.727 nan 8.190 nan 0.000 0.433 52 G N 3.496 112.186 108.800 -0.184 0.000 2.444 52 G HA2 0.639 4.692 3.960 0.156 0.000 0.268 52 G HA3 0.639 4.692 3.960 0.156 0.000 0.268 52 G C -0.327 174.642 174.900 0.115 0.000 1.203 52 G CA 0.014 45.191 45.100 0.128 0.000 0.835 52 G HN 1.108 nan 8.290 nan 0.000 0.543 53 A N 1.593 124.480 122.820 0.111 0.000 2.359 53 A HA 0.676 5.089 4.320 0.156 0.000 0.303 53 A C -0.553 177.189 177.584 0.263 0.000 1.066 53 A CA -0.563 51.585 52.037 0.186 0.000 0.730 53 A CB 1.026 20.192 19.000 0.277 0.000 1.211 53 A HN 0.623 nan 8.150 nan 0.000 0.439 54 I N 3.721 124.456 120.570 0.275 0.000 2.328 54 I HA 0.306 4.570 4.170 0.156 0.000 0.287 54 I C -0.656 175.588 176.117 0.211 0.000 1.012 54 I CA -0.196 61.271 61.300 0.279 0.000 1.195 54 I CB 1.118 39.251 38.000 0.223 0.000 1.350 54 I HN 0.511 nan 8.210 nan 0.000 0.464 55 L N 6.797 128.144 121.223 0.206 0.000 2.334 55 L HA 0.568 5.001 4.340 0.156 0.000 0.275 55 L C -0.376 176.598 176.870 0.174 0.000 1.036 55 L CA -0.894 54.054 54.840 0.181 0.000 0.807 55 L CB 1.299 43.466 42.059 0.180 0.000 1.231 55 L HN 0.481 nan 8.230 nan 0.000 0.438 56 K N 1.326 121.829 120.400 0.171 0.000 2.376 56 K HA 0.712 5.125 4.320 0.156 0.000 0.257 56 K C -0.630 176.047 176.600 0.128 0.000 0.939 56 K CA -0.478 55.915 56.287 0.176 0.000 0.809 56 K CB 2.457 35.114 32.500 0.262 0.000 1.121 56 K HN 0.600 nan 8.250 nan 0.000 0.425 57 T N 0.604 115.225 114.554 0.111 0.000 2.648 57 T HA 0.340 4.784 4.350 0.156 0.000 0.304 57 T C -1.283 173.459 174.700 0.069 0.000 1.312 57 T CA -0.798 61.342 62.100 0.068 0.000 1.023 57 T CB 1.016 69.933 68.868 0.081 0.000 1.612 57 T HN 0.505 nan 8.240 nan 0.000 0.487 58 R N 0.863 121.394 120.500 0.052 0.000 2.500 58 R HA 0.375 4.809 4.340 0.156 0.000 0.275 58 R C 0.847 177.197 176.300 0.083 0.000 1.051 58 R CA -0.372 55.759 56.100 0.052 0.000 1.088 58 R CB 0.668 30.985 30.300 0.028 0.000 1.063 58 R HN 0.652 nan 8.270 nan 0.000 0.511 59 E N 1.271 121.511 120.200 0.067 0.000 2.085 59 E HA -0.233 4.211 4.350 0.156 0.000 0.194 59 E C 1.249 177.927 176.600 0.129 0.000 0.994 59 E CA 1.917 58.364 56.400 0.078 0.000 0.801 59 E CB -0.019 29.706 29.700 0.041 0.000 0.743 59 E HN 0.649 nan 8.360 nan 0.000 0.453 60 D N 0.264 120.720 120.400 0.093 0.000 2.350 60 D HA -0.172 4.561 4.640 0.156 0.000 0.216 60 D C 1.410 177.771 176.300 0.101 0.000 0.968 60 D CA 0.684 54.739 54.000 0.091 0.000 0.894 60 D CB -0.055 40.777 40.800 0.053 0.000 0.909 60 D HN 0.283 nan 8.370 nan 0.000 0.520 61 L N -0.516 120.777 121.223 0.117 0.000 2.607 61 L HA 0.158 4.592 4.340 0.156 0.000 0.228 61 L C 2.173 179.135 176.870 0.154 0.000 1.123 61 L CA -0.503 54.397 54.840 0.099 0.000 0.890 61 L CB -0.250 41.852 42.059 0.071 0.000 1.103 61 L HN 0.159 nan 8.230 nan 0.000 0.468 62 W N 1.901 123.209 121.300 0.013 0.000 2.315 62 W HA -0.252 4.500 4.660 0.153 0.000 0.323 62 W C 1.926 178.454 176.519 0.015 0.000 1.233 62 W CA 1.529 58.884 57.345 0.018 0.000 1.267 62 W CB 0.167 29.638 29.460 0.019 0.000 1.160 62 W HN 0.170 nan 8.180 nan 0.000 0.474 63 E N 0.418 120.464 120.200 -0.257 0.000 2.058 63 E HA -0.286 4.158 4.350 0.156 0.000 0.194 63 E C 1.863 178.281 176.600 -0.302 0.000 0.997 63 E CA 1.962 58.121 56.400 -0.401 0.000 0.801 63 E CB -0.822 28.785 29.700 -0.155 0.000 0.746 63 E HN 0.577 nan 8.360 nan 0.000 0.450 64 E N 0.257 120.364 120.200 -0.156 0.000 2.106 64 E HA -0.158 4.285 4.350 0.156 0.000 0.192 64 E C 2.155 178.682 176.600 -0.122 0.000 0.984 64 E CA 0.485 56.819 56.400 -0.110 0.000 0.806 64 E CB -0.023 29.646 29.700 -0.051 0.000 0.750 64 E HN 0.067 nan 8.360 nan 0.000 0.458 65 L N 1.703 122.857 121.223 -0.115 0.000 2.046 65 L HA -0.153 4.281 4.340 0.156 0.000 0.208 65 L C 2.279 179.049 176.870 -0.166 0.000 1.077 65 L CA 1.989 56.784 54.840 -0.075 0.000 0.747 65 L CB -0.511 41.572 42.059 0.040 0.000 0.896 65 L HN -0.005 nan 8.230 nan 0.000 0.432 66 K N -0.484 119.668 120.400 -0.414 0.000 2.057 66 K HA -0.269 4.145 4.320 0.156 0.000 0.207 66 K C 2.142 178.585 176.600 -0.262 0.000 1.049 66 K CA 1.838 57.836 56.287 -0.481 0.000 0.931 66 K CB -0.207 31.719 32.500 -0.957 0.000 0.714 66 K HN 0.581 nan 8.250 nan 0.000 0.440 67 E N 0.218 120.278 120.200 -0.234 0.000 2.051 67 E HA -0.253 4.190 4.350 0.156 0.000 0.192 67 E C 2.148 178.699 176.600 -0.082 0.000 0.991 67 E CA 1.068 57.385 56.400 -0.139 0.000 0.799 67 E CB -0.062 29.565 29.700 -0.122 0.000 0.748 67 E HN 0.089 nan 8.360 nan 0.000 0.449 68 R N 0.804 121.262 120.500 -0.071 0.000 2.096 68 R HA -0.050 4.384 4.340 0.156 0.000 0.235 68 R C 2.157 178.457 176.300 0.000 0.000 1.127 68 R CA 1.335 57.418 56.100 -0.029 0.000 0.968 68 R CB -0.557 29.730 30.300 -0.021 0.000 0.861 68 R HN 0.355 nan 8.270 nan 0.000 0.440 69 I N 0.347 120.916 120.570 -0.002 0.000 2.226 69 I HA -0.270 3.994 4.170 0.156 0.000 0.245 69 I C 2.126 178.281 176.117 0.064 0.000 1.100 69 I CA 1.096 62.429 61.300 0.056 0.000 1.374 69 I CB -0.266 37.764 38.000 0.050 0.000 1.057 69 I HN 0.093 nan 8.210 nan 0.000 0.413 70 K N 1.028 121.428 120.400 0.001 0.000 2.063 70 K HA -0.205 4.208 4.320 0.156 0.000 0.208 70 K C 1.874 178.492 176.600 0.031 0.000 1.048 70 K CA 1.639 57.926 56.287 0.000 0.000 0.928 70 K CB -0.313 32.165 32.500 -0.037 0.000 0.713 70 K HN 0.485 nan 8.250 nan 0.000 0.442 71 E N 0.178 120.390 120.200 0.019 0.000 2.150 71 E HA -0.094 4.350 4.350 0.156 0.000 0.193 71 E C 2.039 178.662 176.600 0.038 0.000 0.985 71 E CA 0.694 57.107 56.400 0.022 0.000 0.814 71 E CB 0.038 29.741 29.700 0.005 0.000 0.752 71 E HN 0.218 nan 8.360 nan 0.000 0.466 72 L N -0.118 121.139 121.223 0.057 0.000 2.357 72 L HA 0.067 4.501 4.340 0.156 0.000 0.211 72 L C 1.398 178.317 176.870 0.080 0.000 1.075 72 L CA -0.069 54.804 54.840 0.055 0.000 0.830 72 L CB -0.096 41.992 42.059 0.048 0.000 0.996 72 L HN 0.182 nan 8.230 nan 0.000 0.467 73 H N 2.804 121.894 119.070 0.034 0.000 3.001 73 H HA -0.003 4.646 4.556 0.154 0.000 0.334 73 H C -1.463 173.859 175.328 -0.010 0.000 1.034 73 H CA -0.837 55.219 56.048 0.013 0.000 1.420 73 H CB 1.427 31.146 29.762 -0.072 0.000 1.405 73 H HN -0.015 nan 8.280 nan 0.000 0.593 74 P HA -0.088 nan 4.420 nan 0.000 0.225 74 P C -0.170 177.261 177.300 0.218 0.000 1.156 74 P CA 0.726 63.859 63.100 0.055 0.000 0.787 74 P CB 0.319 31.964 31.700 -0.091 0.000 0.802 75 Y N 0.905 121.411 120.300 0.344 0.000 2.304 75 Y HA 0.098 4.739 4.550 0.152 0.000 0.327 75 Y C 1.822 177.723 175.900 0.002 0.000 1.209 75 Y CA -1.299 56.846 58.100 0.075 0.000 1.299 75 Y CB 0.071 38.468 38.460 -0.106 0.000 1.249 75 Y HN -0.159 nan 8.280 nan 0.000 0.519 76 D N 1.008 121.505 120.400 0.162 0.000 2.103 76 D HA -0.085 4.649 4.640 0.156 0.000 0.199 76 D C -0.161 176.159 176.300 0.034 0.000 0.978 76 D CA 1.269 55.320 54.000 0.086 0.000 0.829 76 D CB 0.316 41.167 40.800 0.084 0.000 0.981 76 D HN 0.197 nan 8.370 nan 0.000 0.464 77 V N 3.707 123.626 119.914 0.009 0.000 2.266 77 V HA 0.307 4.521 4.120 0.156 0.000 0.266 77 V C -2.010 174.017 176.094 -0.111 0.000 1.036 77 V CA -1.136 61.142 62.300 -0.036 0.000 0.828 77 V CB 0.837 32.661 31.823 0.003 0.000 1.081 77 V HN 0.159 nan 8.190 nan 0.000 0.449 78 P HA 0.476 nan 4.420 nan 0.000 0.276 78 P C -0.510 176.657 177.300 -0.221 0.000 1.261 78 P CA -0.370 62.527 63.100 -0.340 0.000 0.800 78 P CB 1.599 32.709 31.700 -0.984 0.000 1.066 79 A N 1.562 124.260 122.820 -0.202 0.000 2.260 79 A HA 0.544 4.958 4.320 0.156 0.000 0.308 79 A C 0.121 177.652 177.584 -0.089 0.000 1.254 79 A CA -0.660 51.316 52.037 -0.102 0.000 0.874 79 A CB -0.454 18.500 19.000 -0.076 0.000 1.153 79 A HN 0.458 nan 8.150 nan 0.000 0.527 80 I N 4.553 125.132 120.570 0.014 0.000 2.668 80 I HA 0.252 4.516 4.170 0.156 0.000 0.276 80 I C -0.846 175.426 176.117 0.260 0.000 1.139 80 I CA 0.096 61.467 61.300 0.120 0.000 1.133 80 I CB 0.598 38.655 38.000 0.095 0.000 1.327 80 I HN 0.502 nan 8.210 nan 0.000 0.520 81 I N 4.930 125.622 120.570 0.204 0.000 2.315 81 I HA 0.357 4.620 4.170 0.156 0.000 0.291 81 I C 0.409 176.568 176.117 0.071 0.000 1.006 81 I CA -0.411 60.986 61.300 0.160 0.000 1.265 81 I CB 1.212 39.318 38.000 0.178 0.000 1.387 81 I HN 0.508 nan 8.210 nan 0.000 0.475 82 R N 7.555 127.965 120.500 -0.150 0.000 2.294 82 R HA 0.575 5.009 4.340 0.156 0.000 0.319 82 R C -1.387 174.758 176.300 -0.258 0.000 0.984 82 R CA -0.550 55.303 56.100 -0.411 0.000 0.861 82 R CB 0.990 30.562 30.300 -1.214 0.000 1.104 82 R HN 0.479 nan 8.270 nan 0.000 0.451 83 I N 4.062 124.529 120.570 -0.172 0.000 2.410 83 I HA 0.232 4.495 4.170 0.156 0.000 0.286 83 I C -0.523 175.526 176.117 -0.113 0.000 1.009 83 I CA -0.925 60.305 61.300 -0.117 0.000 1.111 83 I CB 1.501 39.462 38.000 -0.065 0.000 1.262 83 I HN 0.638 nan 8.210 nan 0.000 0.443 84 D N 4.850 125.181 120.400 -0.115 0.000 2.399 84 D HA 0.171 4.905 4.640 0.156 0.000 0.241 84 D C -0.014 176.258 176.300 -0.047 0.000 1.133 84 D CA 0.062 54.010 54.000 -0.086 0.000 0.890 84 D CB 1.851 42.603 40.800 -0.080 0.000 1.201 84 D HN 0.083 nan 8.370 nan 0.000 0.432 85 V N 3.201 123.100 119.914 -0.024 0.000 2.383 85 V HA 0.033 4.246 4.120 0.156 0.000 0.275 85 V C 1.181 177.272 176.094 -0.006 0.000 1.036 85 V CA -0.389 61.907 62.300 -0.008 0.000 0.889 85 V CB 1.465 33.299 31.823 0.017 0.000 0.985 85 V HN 0.457 nan 8.190 nan 0.000 0.459 86 D N 2.571 122.965 120.400 -0.010 0.000 2.183 86 D HA -0.012 4.721 4.640 0.156 0.000 0.203 86 D C 0.315 176.616 176.300 0.002 0.000 0.969 86 D CA 1.288 55.284 54.000 -0.007 0.000 0.842 86 D CB 0.541 41.334 40.800 -0.012 0.000 0.957 86 D HN 0.625 nan 8.370 nan 0.000 0.484 87 D N -0.965 119.438 120.400 0.005 0.000 2.685 87 D HA 0.290 5.024 4.640 0.156 0.000 0.236 87 D C -1.815 174.494 176.300 0.015 0.000 1.233 87 D CA -0.563 53.445 54.000 0.014 0.000 0.760 87 D CB 2.187 42.992 40.800 0.008 0.000 1.410 87 D HN -0.170 nan 8.370 nan 0.000 0.439 88 V N 1.916 121.850 119.914 0.033 0.000 3.120 88 V HA 0.520 4.733 4.120 0.156 0.000 0.303 88 V C -1.358 174.772 176.094 0.061 0.000 1.238 88 V CA -0.849 61.474 62.300 0.038 0.000 1.008 88 V CB 2.144 34.019 31.823 0.086 0.000 1.064 88 V HN 0.731 nan 8.190 nan 0.000 0.434 89 N N 3.660 122.394 118.700 0.056 0.000 2.458 89 N HA 0.067 4.901 4.740 0.156 0.000 0.258 89 N C 0.635 176.221 175.510 0.126 0.000 1.219 89 N CA 0.271 53.365 53.050 0.073 0.000 0.902 89 N CB 1.046 39.566 38.487 0.056 0.000 1.076 89 N HN 0.818 nan 8.380 nan 0.000 0.455 90 E N 0.985 121.243 120.200 0.097 0.000 2.065 90 E HA -0.247 4.196 4.350 0.156 0.000 0.201 90 E C 0.480 177.156 176.600 0.126 0.000 1.016 90 E CA 1.783 58.243 56.400 0.100 0.000 0.818 90 E CB 0.012 29.753 29.700 0.068 0.000 0.749 90 E HN 0.626 nan 8.360 nan 0.000 0.453 91 D N -0.157 120.316 120.400 0.121 0.000 2.104 91 D HA -0.191 4.543 4.640 0.156 0.000 0.194 91 D C 1.751 178.162 176.300 0.185 0.000 0.994 91 D CA 1.041 55.116 54.000 0.125 0.000 0.830 91 D CB -0.505 40.350 40.800 0.091 0.000 0.959 91 D HN 0.244 nan 8.370 nan 0.000 0.452 92 Y N 0.942 121.305 120.300 0.105 0.000 2.181 92 Y HA -0.191 4.452 4.550 0.155 0.000 0.288 92 Y C 2.199 178.267 175.900 0.280 0.000 1.146 92 Y CA 1.021 59.227 58.100 0.177 0.000 1.164 92 Y CB -0.293 38.232 38.460 0.109 0.000 0.982 92 Y HN -0.064 nan 8.280 nan 0.000 0.515 93 L N 0.937 122.349 121.223 0.315 0.000 2.046 93 L HA -0.189 4.245 4.340 0.156 0.000 0.208 93 L C 2.131 179.057 176.870 0.094 0.000 1.077 93 L CA 1.902 56.862 54.840 0.200 0.000 0.747 93 L CB -0.743 41.415 42.059 0.166 0.000 0.896 93 L HN 0.110 nan 8.230 nan 0.000 0.432 94 K N -1.526 118.937 120.400 0.104 0.000 2.063 94 K HA -0.253 4.160 4.320 0.156 0.000 0.208 94 K C 1.919 178.555 176.600 0.059 0.000 1.048 94 K CA 1.953 58.281 56.287 0.069 0.000 0.928 94 K CB -0.562 31.986 32.500 0.080 0.000 0.713 94 K HN 0.543 nan 8.250 nan 0.000 0.442 95 W N 1.864 123.097 121.300 -0.111 0.000 2.379 95 W HA -0.165 4.587 4.660 0.153 0.000 0.307 95 W C 1.755 178.166 176.519 -0.180 0.000 1.200 95 W CA 1.024 58.277 57.345 -0.153 0.000 1.297 95 W CB -0.466 28.861 29.460 -0.220 0.000 1.140 95 W HN 0.003 nan 8.180 nan 0.000 0.507 96 L N 0.707 121.695 121.223 -0.392 0.000 2.042 96 L HA -0.219 4.214 4.340 0.156 0.000 0.210 96 L C 2.385 179.012 176.870 -0.404 0.000 1.076 96 L CA 2.121 56.590 54.840 -0.618 0.000 0.749 96 L CB -0.555 41.358 42.059 -0.244 0.000 0.893 96 L HN 0.101 nan 8.230 nan 0.000 0.432 97 I N -0.385 120.058 120.570 -0.212 0.000 2.315 97 I HA -0.266 3.997 4.170 0.156 0.000 0.248 97 I C 2.387 178.405 176.117 -0.165 0.000 1.117 97 I CA 1.335 62.553 61.300 -0.138 0.000 1.404 97 I CB -0.376 37.588 38.000 -0.060 0.000 1.071 97 I HN 0.346 nan 8.210 nan 0.000 0.419 98 E N 0.583 120.667 120.200 -0.194 0.000 2.106 98 E HA -0.186 4.257 4.350 0.156 0.000 0.192 98 E C 1.741 178.205 176.600 -0.226 0.000 0.984 98 E CA 0.836 57.136 56.400 -0.167 0.000 0.806 98 E CB -0.004 29.624 29.700 -0.120 0.000 0.750 98 E HN 0.418 nan 8.360 nan 0.000 0.458 99 E N 0.570 120.530 120.200 -0.400 0.000 2.481 99 E HA -0.023 4.420 4.350 0.156 0.000 0.195 99 E C 0.650 177.089 176.600 -0.268 0.000 1.047 99 E CA 0.481 56.648 56.400 -0.388 0.000 0.867 99 E CB 0.094 29.387 29.700 -0.678 0.000 0.858 99 E HN 0.246 nan 8.360 nan 0.000 0.513 100 T N -0.246 114.172 114.554 -0.227 0.000 2.902 100 T HA 0.385 4.828 4.350 0.156 0.000 0.283 100 T C 0.227 174.872 174.700 -0.092 0.000 1.009 100 T CA -1.137 60.878 62.100 -0.143 0.000 1.051 100 T CB 1.836 70.631 68.868 -0.123 0.000 0.999 100 T HN -0.015 nan 8.240 nan 0.000 0.474 101 K N 1.809 122.171 120.400 -0.063 0.000 2.489 101 K HA 0.260 4.673 4.320 0.156 0.000 0.278 101 K C -0.365 176.214 176.600 -0.035 0.000 1.000 101 K CA -0.115 56.146 56.287 -0.044 0.000 1.012 101 K CB 0.456 32.938 32.500 -0.031 0.000 0.903 101 K HN 0.602 nan 8.250 nan 0.000 0.485 102 K N 0.000 120.382 120.400 -0.030 0.000 2.780 102 K HA 0.000 4.414 4.320 0.156 0.000 0.191 102 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 102 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543