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 2fhz_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLFEHTVLYD SGDAFFELKG NASMKLSPKA AIEVCNEAAK KGLWILGIDG DATA SEQUENCE GHWLNPGFRI DSSASWTYDM PEEYKSKIPE NNRLAIENIK DDIENGYTAF DATA SEQUENCE IITLKM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.349 176.600 -0.419 0.000 0.988 4 K CA 0.000 55.984 56.287 -0.505 0.000 0.838 4 K CB 0.000 31.822 32.500 -1.130 0.000 1.064 5 L N 0.927 121.953 121.223 -0.329 0.000 2.509 5 L HA 0.150 4.500 4.340 0.017 0.000 0.222 5 L C 0.746 177.555 176.870 -0.101 0.000 1.123 5 L CA 0.466 55.216 54.840 -0.150 0.000 0.856 5 L CB -0.166 41.860 42.059 -0.055 0.000 0.985 5 L HN 0.483 nan 8.230 nan 0.000 0.456 6 F N -2.255 117.595 119.950 -0.165 0.000 2.613 6 F HA 0.675 5.209 4.527 0.012 0.000 0.342 6 F C 0.002 175.764 175.800 -0.063 0.000 1.066 6 F CA -1.288 56.631 58.000 -0.135 0.000 1.002 6 F CB 0.602 39.364 39.000 -0.397 0.000 1.319 6 F HN -0.324 nan 8.300 nan 0.000 0.495 7 E N 0.420 120.851 120.200 0.384 0.000 2.175 7 E HA 0.154 4.514 4.350 0.017 0.000 0.278 7 E C 0.348 177.187 176.600 0.398 0.000 0.969 7 E CA -0.370 56.169 56.400 0.232 0.000 0.796 7 E CB 0.889 30.723 29.700 0.224 0.000 1.104 7 E HN 0.710 nan 8.360 nan 0.000 0.395 8 H N 1.112 120.374 119.070 0.320 0.000 2.524 8 H HA -0.050 4.518 4.556 0.020 0.000 0.282 8 H C 1.459 177.024 175.328 0.396 0.000 1.016 8 H CA 1.535 57.811 56.048 0.380 0.000 1.270 8 H CB 0.263 30.173 29.762 0.247 0.000 1.394 8 H HN 0.445 nan 8.280 nan 0.000 0.568 9 T N -1.887 112.923 114.554 0.427 0.000 3.129 9 T HA 0.174 4.534 4.350 0.017 0.000 0.251 9 T C 0.719 175.702 174.700 0.472 0.000 1.117 9 T CA -0.092 62.255 62.100 0.412 0.000 1.034 9 T CB -0.257 68.757 68.868 0.242 0.000 0.968 9 T HN -0.157 nan 8.240 nan 0.000 0.526 10 V N 1.921 122.009 119.914 0.291 0.000 2.555 10 V HA 0.529 4.659 4.120 0.017 0.000 0.302 10 V C -0.505 175.322 176.094 -0.447 0.000 1.038 10 V CA -1.260 60.979 62.300 -0.102 0.000 0.887 10 V CB 1.831 33.400 31.823 -0.425 0.000 0.991 10 V HN 0.356 nan 8.190 nan 0.000 0.434 11 L N 6.175 126.903 121.223 -0.824 0.000 2.270 11 L HA 0.483 4.833 4.340 0.017 0.000 0.286 11 L C -0.666 175.854 176.870 -0.583 0.000 1.059 11 L CA 0.076 54.323 54.840 -0.989 0.000 0.839 11 L CB -0.030 41.101 42.059 -1.546 0.000 1.221 11 L HN 0.524 nan 8.230 nan 0.000 0.431 12 Y N 3.123 123.250 120.300 -0.289 0.000 2.511 12 Y HA 0.070 4.625 4.550 0.009 0.000 0.332 12 Y C 1.134 176.945 175.900 -0.148 0.000 1.177 12 Y CA 0.291 58.286 58.100 -0.175 0.000 1.422 12 Y CB 0.614 38.983 38.460 -0.151 0.000 1.271 12 Y HN 0.629 nan 8.280 nan 0.000 0.550 13 D N 0.138 120.533 120.400 -0.008 0.000 2.395 13 D HA 0.075 4.725 4.640 0.017 0.000 0.213 13 D C -0.442 175.870 176.300 0.020 0.000 1.110 13 D CA 0.178 54.168 54.000 -0.017 0.000 0.835 13 D CB 0.417 41.188 40.800 -0.048 0.000 0.965 13 D HN 0.282 nan 8.370 nan 0.000 0.505 14 S N -1.605 114.134 115.700 0.064 0.000 2.557 14 S HA 0.532 5.013 4.470 0.017 0.000 0.291 14 S C 1.209 175.852 174.600 0.073 0.000 1.116 14 S CA -0.356 57.880 58.200 0.060 0.000 0.992 14 S CB 1.391 64.633 63.200 0.071 0.000 1.028 14 S HN 0.092 nan 8.310 nan 0.000 0.484 15 G N 2.470 111.305 108.800 0.059 0.000 2.448 15 G HA2 -0.136 3.834 3.960 0.017 0.000 0.219 15 G HA3 -0.136 3.834 3.960 0.017 0.000 0.219 15 G C 0.882 175.918 174.900 0.228 0.000 1.127 15 G CA 0.729 45.884 45.100 0.092 0.000 0.766 15 G HN 0.794 nan 8.290 nan 0.000 0.552 16 D N 1.211 121.720 120.400 0.182 0.000 2.149 16 D HA -0.101 4.549 4.640 0.017 0.000 0.198 16 D C 2.780 179.194 176.300 0.190 0.000 0.990 16 D CA 1.166 55.293 54.000 0.211 0.000 0.839 16 D CB -0.238 40.629 40.800 0.112 0.000 0.948 16 D HN 0.346 nan 8.370 nan 0.000 0.460 17 A N 0.720 123.601 122.820 0.103 0.000 1.933 17 A HA -0.181 4.149 4.320 0.017 0.000 0.218 17 A C 2.065 179.565 177.584 -0.141 0.000 1.175 17 A CA 0.906 52.928 52.037 -0.025 0.000 0.628 17 A CB -1.014 17.957 19.000 -0.048 0.000 0.814 17 A HN 0.266 nan 8.150 nan 0.000 0.444 18 F N -0.407 119.370 119.950 -0.289 0.000 2.126 18 F HA -0.192 4.345 4.527 0.016 0.000 0.299 18 F C 1.795 177.296 175.800 -0.498 0.000 1.096 18 F CA 1.992 59.698 58.000 -0.491 0.000 1.255 18 F CB -0.204 38.444 39.000 -0.587 0.000 0.997 18 F HN 0.228 nan 8.300 nan 0.000 0.479 19 F N 0.279 120.302 119.950 0.122 0.000 2.219 19 F HA -0.003 4.532 4.527 0.014 0.000 0.294 19 F C 2.515 178.288 175.800 -0.045 0.000 1.086 19 F CA 1.267 59.292 58.000 0.041 0.000 1.330 19 F CB -0.937 38.130 39.000 0.113 0.000 1.047 19 F HN -0.034 nan 8.300 nan 0.000 0.495 20 E N 0.795 121.077 120.200 0.138 0.000 2.110 20 E HA -0.142 4.218 4.350 0.017 0.000 0.193 20 E C 1.502 178.096 176.600 -0.009 0.000 0.988 20 E CA 1.021 57.457 56.400 0.060 0.000 0.804 20 E CB -0.113 29.622 29.700 0.058 0.000 0.745 20 E HN 0.389 nan 8.360 nan 0.000 0.458 21 L N 0.713 121.889 121.223 -0.079 0.000 2.741 21 L HA 0.162 4.512 4.340 0.017 0.000 0.237 21 L C -0.277 176.542 176.870 -0.086 0.000 1.178 21 L CA -0.339 54.457 54.840 -0.072 0.000 0.973 21 L CB 0.306 42.313 42.059 -0.087 0.000 1.255 21 L HN -0.051 nan 8.230 nan 0.000 0.498 22 K N 0.912 121.196 120.400 -0.193 0.000 3.689 22 K HA -0.193 4.137 4.320 0.017 0.000 0.276 22 K C 0.955 177.346 176.600 -0.349 0.000 0.932 22 K CA 0.718 56.845 56.287 -0.266 0.000 0.758 22 K CB -1.987 30.443 32.500 -0.118 0.000 1.500 22 K HN 0.523 nan 8.250 nan 0.000 0.448 23 G N 0.497 108.819 108.800 -0.796 0.000 3.233 23 G HA2 -0.086 3.884 3.960 0.017 0.000 0.227 23 G HA3 -0.086 3.884 3.960 0.017 0.000 0.227 23 G C 0.520 174.872 174.900 -0.913 0.000 1.175 23 G CA -0.283 44.271 45.100 -0.910 0.000 0.781 23 G HN 0.419 nan 8.290 nan 0.000 0.542 24 N N 0.994 119.122 118.700 -0.954 0.000 2.357 24 N HA 0.188 4.938 4.740 0.017 0.000 0.257 24 N C 1.291 176.735 175.510 -0.110 0.000 1.250 24 N CA 1.041 53.823 53.050 -0.447 0.000 0.862 24 N CB 0.419 38.768 38.487 -0.229 0.000 1.066 24 N HN 0.520 nan 8.380 nan 0.000 0.468 25 A N 1.550 124.396 122.820 0.043 0.000 3.132 25 A HA -0.256 4.075 4.320 0.017 0.000 0.266 25 A C 1.491 179.111 177.584 0.061 0.000 1.216 25 A CA 1.900 53.977 52.037 0.066 0.000 0.985 25 A CB -1.973 17.065 19.000 0.064 0.000 1.102 25 A HN 0.723 nan 8.150 nan 0.000 0.833 26 S N -2.588 113.128 115.700 0.027 0.000 3.084 26 S HA 0.376 4.856 4.470 0.017 0.000 0.262 26 S C 0.679 175.290 174.600 0.018 0.000 1.081 26 S CA 0.856 59.135 58.200 0.132 0.000 0.855 26 S CB -0.198 63.203 63.200 0.337 0.000 0.857 26 S HN 1.028 nan 8.310 nan 0.000 0.449 27 M N 2.840 122.186 119.600 -0.424 0.000 2.248 27 M HA 0.230 4.720 4.480 0.017 0.000 0.345 27 M C -1.175 174.940 176.300 -0.308 0.000 1.243 27 M CA 0.202 55.027 55.300 -0.791 0.000 1.090 27 M CB 0.335 32.223 32.600 -1.186 0.000 1.683 27 M HN -0.076 nan 8.290 nan 0.000 0.450 28 K N 5.535 125.830 120.400 -0.176 0.000 2.258 28 K HA 0.498 4.828 4.320 0.017 0.000 0.284 28 K C -1.212 175.312 176.600 -0.127 0.000 1.051 28 K CA 0.131 56.308 56.287 -0.184 0.000 0.923 28 K CB 0.634 33.085 32.500 -0.082 0.000 1.046 28 K HN 0.593 nan 8.250 nan 0.000 0.474 29 L N 1.861 123.021 121.223 -0.105 0.000 2.346 29 L HA 0.454 4.804 4.340 0.017 0.000 0.276 29 L C 0.311 177.189 176.870 0.013 0.000 1.006 29 L CA -1.022 53.798 54.840 -0.032 0.000 0.817 29 L CB 1.971 44.024 42.059 -0.010 0.000 1.272 29 L HN 0.689 nan 8.230 nan 0.000 0.421 30 S N 1.497 117.183 115.700 -0.022 0.000 2.600 30 S HA 0.288 4.768 4.470 0.017 0.000 0.265 30 S C -1.978 172.706 174.600 0.139 0.000 1.325 30 S CA -0.915 57.294 58.200 0.016 0.000 1.002 30 S CB 0.927 64.103 63.200 -0.040 0.000 0.921 30 S HN 0.419 nan 8.310 nan 0.000 0.554 31 P HA -0.126 nan 4.420 nan 0.000 0.215 31 P C 1.499 178.815 177.300 0.027 0.000 1.153 31 P CA 1.329 64.561 63.100 0.220 0.000 0.853 31 P CB 0.036 31.881 31.700 0.241 0.000 0.788 32 K N -0.078 120.333 120.400 0.019 0.000 2.026 32 K HA -0.159 4.171 4.320 0.017 0.000 0.208 32 K C 1.987 178.563 176.600 -0.040 0.000 1.048 32 K CA 1.774 58.049 56.287 -0.018 0.000 0.929 32 K CB -0.715 31.780 32.500 -0.009 0.000 0.713 32 K HN -0.041 nan 8.250 nan 0.000 0.439 33 A N 0.991 123.795 122.820 -0.026 0.000 1.933 33 A HA -0.067 4.263 4.320 0.017 0.000 0.218 33 A C 2.325 179.851 177.584 -0.098 0.000 1.175 33 A CA 1.776 53.789 52.037 -0.039 0.000 0.628 33 A CB -0.754 18.240 19.000 -0.011 0.000 0.814 33 A HN 0.528 nan 8.150 nan 0.000 0.444 34 A N 0.133 122.888 122.820 -0.109 0.000 1.902 34 A HA -0.086 4.245 4.320 0.017 0.000 0.217 34 A C 2.003 179.424 177.584 -0.272 0.000 1.181 34 A CA 1.654 53.560 52.037 -0.219 0.000 0.623 34 A CB -0.481 18.338 19.000 -0.301 0.000 0.818 34 A HN 0.407 nan 8.150 nan 0.000 0.443 35 I N 0.116 120.547 120.570 -0.232 0.000 2.252 35 I HA -0.202 3.978 4.170 0.017 0.000 0.245 35 I C 2.314 178.335 176.117 -0.161 0.000 1.102 35 I CA 1.484 62.656 61.300 -0.212 0.000 1.385 35 I CB -1.618 36.282 38.000 -0.166 0.000 1.064 35 I HN 0.479 nan 8.210 nan 0.000 0.414 36 E N 0.477 120.605 120.200 -0.120 0.000 2.077 36 E HA -0.165 4.195 4.350 0.017 0.000 0.193 36 E C 2.378 178.934 176.600 -0.073 0.000 0.989 36 E CA 1.144 57.497 56.400 -0.078 0.000 0.800 36 E CB -0.026 29.651 29.700 -0.039 0.000 0.746 36 E HN 0.253 nan 8.360 nan 0.000 0.452 37 V N 0.788 120.616 119.914 -0.142 0.000 2.343 37 V HA -0.301 3.829 4.120 0.017 0.000 0.247 37 V C 2.404 178.393 176.094 -0.175 0.000 1.051 37 V CA 1.451 63.627 62.300 -0.207 0.000 1.036 37 V CB -0.400 31.038 31.823 -0.642 0.000 0.654 37 V HN 0.476 nan 8.190 nan 0.000 0.451 38 C N 0.203 119.370 119.300 -0.221 0.000 2.429 38 C HA -0.167 4.303 4.460 0.017 0.000 0.277 38 C C 2.564 177.475 174.990 -0.131 0.000 1.262 38 C CA 1.543 60.441 59.018 -0.201 0.000 1.733 38 C CB -1.656 25.932 27.740 -0.253 0.000 2.010 38 C HN 0.667 nan 8.230 nan 0.000 0.483 39 N N 0.331 118.962 118.700 -0.115 0.000 2.188 39 N HA -0.168 4.582 4.740 0.017 0.000 0.184 39 N C 1.742 177.208 175.510 -0.074 0.000 1.018 39 N CA 1.003 53.999 53.050 -0.089 0.000 0.858 39 N CB -0.156 38.281 38.487 -0.083 0.000 0.989 39 N HN 0.482 nan 8.380 nan 0.000 0.426 40 E N 1.221 121.385 120.200 -0.061 0.000 2.106 40 E HA -0.013 4.347 4.350 0.017 0.000 0.192 40 E C 1.816 178.366 176.600 -0.085 0.000 0.984 40 E CA 0.956 57.286 56.400 -0.116 0.000 0.806 40 E CB -0.182 29.418 29.700 -0.167 0.000 0.750 40 E HN 0.334 nan 8.360 nan 0.000 0.458 41 A N 0.897 123.739 122.820 0.037 0.000 1.883 41 A HA -0.135 4.195 4.320 0.017 0.000 0.217 41 A C 2.457 180.053 177.584 0.020 0.000 1.186 41 A CA 2.297 54.382 52.037 0.079 0.000 0.624 41 A CB -1.148 17.875 19.000 0.037 0.000 0.822 41 A HN 0.375 nan 8.150 nan 0.000 0.444 42 A N -0.208 122.598 122.820 -0.023 0.000 1.877 42 A HA -0.186 4.144 4.320 0.017 0.000 0.216 42 A C 2.093 179.668 177.584 -0.015 0.000 1.186 42 A CA 1.870 53.895 52.037 -0.020 0.000 0.620 42 A CB -0.486 18.486 19.000 -0.047 0.000 0.822 42 A HN 0.561 nan 8.150 nan 0.000 0.443 43 K N -0.316 120.058 120.400 -0.043 0.000 2.209 43 K HA -0.107 4.224 4.320 0.017 0.000 0.204 43 K C 1.586 178.158 176.600 -0.047 0.000 1.048 43 K CA 1.487 57.743 56.287 -0.052 0.000 0.940 43 K CB -0.110 32.341 32.500 -0.081 0.000 0.729 43 K HN 0.420 nan 8.250 nan 0.000 0.451 44 K N -0.564 119.809 120.400 -0.046 0.000 2.393 44 K HA 0.055 4.385 4.320 0.017 0.000 0.193 44 K C 0.674 177.298 176.600 0.041 0.000 1.026 44 K CA 0.465 56.738 56.287 -0.025 0.000 1.064 44 K CB 0.780 33.250 32.500 -0.051 0.000 0.833 44 K HN 0.294 nan 8.250 nan 0.000 0.521 45 G N 1.900 110.738 108.800 0.062 0.000 2.160 45 G HA2 -0.249 3.721 3.960 0.017 0.000 0.244 45 G HA3 -0.249 3.721 3.960 0.017 0.000 0.244 45 G C -0.187 174.832 174.900 0.199 0.000 1.022 45 G CA -0.158 45.015 45.100 0.121 0.000 0.741 45 G HN 0.144 nan 8.290 nan 0.000 0.508 46 L N -0.212 121.113 121.223 0.169 0.000 2.295 46 L HA 0.490 4.840 4.340 0.017 0.000 0.285 46 L C 0.786 177.780 176.870 0.207 0.000 1.035 46 L CA -1.153 53.806 54.840 0.198 0.000 0.806 46 L CB 1.149 43.322 42.059 0.189 0.000 1.214 46 L HN 0.273 nan 8.230 nan 0.000 0.426 47 W N 5.131 126.438 121.300 0.012 0.000 2.272 47 W HA 0.368 5.038 4.660 0.017 0.000 0.318 47 W C -0.759 175.761 176.519 0.002 0.000 1.255 47 W CA -0.648 56.681 57.345 -0.027 0.000 1.200 47 W CB 0.956 30.309 29.460 -0.178 0.000 1.170 47 W HN 0.361 nan 8.180 nan 0.000 0.549 48 I N 7.924 128.295 120.570 -0.331 0.000 2.291 48 I HA -0.022 4.158 4.170 0.017 0.000 0.292 48 I C 1.142 177.307 176.117 0.080 0.000 1.064 48 I CA -0.193 61.062 61.300 -0.075 0.000 1.269 48 I CB 0.882 38.830 38.000 -0.086 0.000 1.418 48 I HN 0.376 nan 8.210 nan 0.000 0.485 49 L N 5.627 127.010 121.223 0.265 0.000 2.179 49 L HA 0.233 4.583 4.340 0.017 0.000 0.208 49 L C 1.116 178.131 176.870 0.242 0.000 1.096 49 L CA 0.359 55.380 54.840 0.303 0.000 0.779 49 L CB -0.215 41.980 42.059 0.225 0.000 0.922 49 L HN 0.753 nan 8.230 nan 0.000 0.443 50 G N -0.517 108.461 108.800 0.296 0.000 2.632 50 G HA2 0.603 4.573 3.960 0.017 0.000 0.292 50 G HA3 0.603 4.573 3.960 0.017 0.000 0.292 50 G C -1.679 173.426 174.900 0.341 0.000 1.465 50 G CA -0.448 44.862 45.100 0.349 0.000 0.824 50 G HN -0.102 nan 8.290 nan 0.000 0.509 51 I N 1.182 121.988 120.570 0.393 0.000 2.512 51 I HA 0.290 4.470 4.170 0.017 0.000 0.287 51 I C -1.408 174.858 176.117 0.249 0.000 1.069 51 I CA -0.825 60.614 61.300 0.231 0.000 1.056 51 I CB 2.475 40.513 38.000 0.063 0.000 1.229 51 I HN 0.228 nan 8.210 nan 0.000 0.429 52 D N 5.560 126.094 120.400 0.222 0.000 2.280 52 D HA 0.423 5.073 4.640 0.017 0.000 0.236 52 D C 0.135 176.585 176.300 0.251 0.000 1.082 52 D CA -0.001 54.127 54.000 0.213 0.000 0.834 52 D CB 2.458 43.385 40.800 0.212 0.000 1.100 52 D HN 0.676 nan 8.370 nan 0.000 0.486 53 G N 0.423 109.281 108.800 0.097 0.000 2.412 53 G HA2 0.673 4.643 3.960 0.017 0.000 0.318 53 G HA3 0.673 4.643 3.960 0.017 0.000 0.318 53 G C 0.014 174.784 174.900 -0.217 0.000 1.146 53 G CA -0.434 44.557 45.100 -0.183 0.000 0.882 53 G HN 0.528 nan 8.290 nan 0.000 0.501 54 G N -0.588 108.059 108.800 -0.255 0.000 2.494 54 G HA2 0.540 4.510 3.960 0.017 0.000 0.308 54 G HA3 0.540 4.510 3.960 0.017 0.000 0.308 54 G C -1.725 172.914 174.900 -0.435 0.000 1.263 54 G CA -0.767 44.107 45.100 -0.377 0.000 0.840 54 G HN 0.675 nan 8.290 nan 0.000 0.479 55 H N -0.660 118.328 119.070 -0.137 0.000 2.538 55 H HA 0.305 4.871 4.556 0.016 0.000 0.353 55 H C -1.189 174.207 175.328 0.112 0.000 1.109 55 H CA -0.547 55.507 56.048 0.009 0.000 1.192 55 H CB 2.391 32.121 29.762 -0.054 0.000 1.555 55 H HN 0.562 nan 8.280 nan 0.000 0.518 56 W N 6.091 127.485 121.300 0.157 0.000 2.335 56 W HA 0.164 4.834 4.660 0.016 0.000 0.306 56 W C -0.530 176.047 176.519 0.096 0.000 1.216 56 W CA -0.485 56.954 57.345 0.157 0.000 1.237 56 W CB 0.645 30.189 29.460 0.141 0.000 1.243 56 W HN 0.605 nan 8.180 nan 0.000 0.493 57 L N 6.302 127.229 121.223 -0.492 0.000 2.628 57 L HA 0.039 4.389 4.340 0.017 0.000 0.229 57 L C 0.427 177.010 176.870 -0.478 0.000 1.137 57 L CA -0.074 54.535 54.840 -0.385 0.000 0.909 57 L CB -0.658 41.225 42.059 -0.292 0.000 1.137 57 L HN 0.491 nan 8.230 nan 0.000 0.470 58 N N 1.309 119.487 118.700 -0.870 0.000 2.641 58 N HA -0.106 4.644 4.740 0.017 0.000 0.267 58 N C -2.123 173.231 175.510 -0.259 0.000 1.087 58 N CA 0.470 53.284 53.050 -0.393 0.000 0.731 58 N CB -0.921 37.538 38.487 -0.047 0.000 0.886 58 N HN 0.386 nan 8.380 nan 0.000 0.547 59 P HA 0.745 nan 4.420 nan 0.000 0.307 59 P C 0.178 176.957 177.300 -0.869 0.000 1.307 59 P CA -0.023 62.656 63.100 -0.703 0.000 0.814 59 P CB 1.489 33.092 31.700 -0.161 0.000 1.311 60 G N -1.015 107.126 108.800 -1.098 0.000 3.069 60 G HA2 0.071 4.041 3.960 0.017 0.000 0.686 60 G HA3 0.071 4.041 3.960 0.017 0.000 0.686 60 G C -1.649 173.051 174.900 -0.333 0.000 1.161 60 G CA -0.840 43.966 45.100 -0.489 0.000 0.804 60 G HN 0.510 nan 8.290 nan 0.000 0.608 61 F N 3.899 123.826 119.950 -0.038 0.000 2.411 61 F HA 0.793 5.331 4.527 0.018 0.000 0.352 61 F C 0.467 176.311 175.800 0.074 0.000 1.123 61 F CA -1.273 56.817 58.000 0.150 0.000 1.044 61 F CB 1.393 40.573 39.000 0.300 0.000 1.135 61 F HN 0.579 nan 8.300 nan 0.000 0.461 62 R N 8.356 128.474 120.500 -0.636 0.000 2.275 62 R HA 0.430 4.780 4.340 0.017 0.000 0.326 62 R C -0.699 175.096 176.300 -0.842 0.000 0.973 62 R CA -0.675 55.119 56.100 -0.509 0.000 0.854 62 R CB 0.813 30.987 30.300 -0.211 0.000 1.156 62 R HN 0.927 nan 8.270 nan 0.000 0.487 63 I N 2.594 122.746 120.570 -0.696 0.000 2.836 63 I HA 0.020 4.200 4.170 0.017 0.000 0.285 63 I C -0.558 175.460 176.117 -0.166 0.000 1.174 63 I CA 0.494 61.555 61.300 -0.398 0.000 1.405 63 I CB 0.761 38.785 38.000 0.040 0.000 1.385 63 I HN 0.636 nan 8.210 nan 0.000 0.594 64 D N 4.208 124.552 120.400 -0.093 0.000 2.473 64 D HA 0.144 4.794 4.640 0.017 0.000 0.253 64 D C 0.752 177.042 176.300 -0.016 0.000 1.233 64 D CA -0.297 53.699 54.000 -0.007 0.000 0.908 64 D CB 1.658 42.521 40.800 0.104 0.000 1.170 64 D HN 0.584 nan 8.370 nan 0.000 0.558 65 S N 1.868 117.577 115.700 0.016 0.000 2.419 65 S HA -0.225 4.256 4.470 0.017 0.000 0.235 65 S C 1.754 176.366 174.600 0.020 0.000 1.019 65 S CA 1.446 59.660 58.200 0.024 0.000 0.982 65 S CB -0.380 62.839 63.200 0.031 0.000 0.789 65 S HN 0.411 nan 8.310 nan 0.000 0.490 66 S N 1.472 117.186 115.700 0.025 0.000 2.515 66 S HA 0.319 4.799 4.470 0.017 0.000 0.231 66 S C 1.621 176.218 174.600 -0.005 0.000 0.987 66 S CA 0.362 58.582 58.200 0.034 0.000 0.936 66 S CB -0.456 62.789 63.200 0.075 0.000 0.766 66 S HN 0.787 nan 8.310 nan 0.000 0.528 67 A N 0.855 123.611 122.820 -0.106 0.000 2.308 67 A HA 0.497 4.827 4.320 0.017 0.000 0.217 67 A C 0.882 178.444 177.584 -0.037 0.000 1.216 67 A CA -0.344 51.557 52.037 -0.226 0.000 0.864 67 A CB -0.151 18.395 19.000 -0.757 0.000 0.902 67 A HN 0.382 nan 8.150 nan 0.000 0.499 68 S N 0.358 116.077 115.700 0.031 0.000 2.465 68 S HA 0.237 4.717 4.470 0.017 0.000 0.280 68 S C -0.721 173.983 174.600 0.173 0.000 1.232 68 S CA -0.248 58.017 58.200 0.109 0.000 1.066 68 S CB -0.003 63.246 63.200 0.082 0.000 0.929 68 S HN 0.521 nan 8.310 nan 0.000 0.494 69 W N 3.687 124.997 121.300 0.018 0.000 2.469 69 W HA 0.525 5.196 4.660 0.017 0.000 0.320 69 W C -0.702 175.845 176.519 0.047 0.000 1.086 69 W CA -0.291 57.066 57.345 0.019 0.000 1.211 69 W CB 1.102 30.566 29.460 0.006 0.000 1.298 69 W HN 0.426 nan 8.180 nan 0.000 0.525 70 T N 6.003 120.274 114.554 -0.471 0.000 2.916 70 T HA 0.263 4.623 4.350 0.017 0.000 0.298 70 T C -2.125 172.189 174.700 -0.644 0.000 1.031 70 T CA -0.411 61.451 62.100 -0.396 0.000 0.993 70 T CB 1.332 70.109 68.868 -0.152 0.000 1.045 70 T HN 0.226 nan 8.240 nan 0.000 0.454 71 Y N 2.702 122.663 120.300 -0.565 0.000 2.400 71 Y HA 0.279 4.839 4.550 0.017 0.000 0.335 71 Y C -0.718 175.254 175.900 0.120 0.000 1.066 71 Y CA -1.865 56.048 58.100 -0.312 0.000 1.285 71 Y CB 0.420 38.617 38.460 -0.439 0.000 1.103 71 Y HN 0.608 nan 8.280 nan 0.000 0.490 72 D N 5.129 125.731 120.400 0.336 0.000 2.455 72 D HA -0.013 4.637 4.640 0.017 0.000 0.241 72 D C 0.297 176.600 176.300 0.005 0.000 1.138 72 D CA 0.437 54.522 54.000 0.142 0.000 0.877 72 D CB 1.047 41.879 40.800 0.054 0.000 1.187 72 D HN 0.606 nan 8.370 nan 0.000 0.451 73 M N 4.373 123.735 119.600 -0.396 0.000 2.188 73 M HA 0.173 4.663 4.480 0.017 0.000 0.354 73 M C -2.139 173.778 176.300 -0.639 0.000 1.342 73 M CA -1.120 53.502 55.300 -1.130 0.000 1.117 73 M CB 0.954 32.736 32.600 -1.362 0.000 1.670 73 M HN 0.147 nan 8.290 nan 0.000 0.466 74 P HA 0.179 nan 4.420 nan 0.000 0.276 74 P C -0.378 176.815 177.300 -0.178 0.000 1.261 74 P CA -0.108 62.848 63.100 -0.241 0.000 0.800 74 P CB 0.664 32.288 31.700 -0.127 0.000 1.066 75 E N 0.087 120.240 120.200 -0.078 0.000 2.023 75 E HA -0.154 4.206 4.350 0.017 0.000 0.196 75 E C 0.303 176.929 176.600 0.043 0.000 1.003 75 E CA 1.549 57.937 56.400 -0.020 0.000 0.809 75 E CB -0.301 29.387 29.700 -0.019 0.000 0.755 75 E HN 0.552 nan 8.360 nan 0.000 0.449 76 E N -0.009 120.187 120.200 -0.006 0.000 1.963 76 E HA 0.064 4.424 4.350 0.017 0.000 0.274 76 E C -0.289 176.276 176.600 -0.058 0.000 1.061 76 E CA -0.202 56.167 56.400 -0.052 0.000 0.847 76 E CB 0.405 30.076 29.700 -0.048 0.000 1.083 76 E HN 0.386 nan 8.360 nan 0.000 0.402 77 Y N 1.699 121.914 120.300 -0.141 0.000 2.483 77 Y HA 0.312 4.872 4.550 0.017 0.000 0.258 77 Y C 1.455 177.393 175.900 0.063 0.000 1.083 77 Y CA -0.341 57.657 58.100 -0.169 0.000 1.283 77 Y CB 0.106 38.255 38.460 -0.518 0.000 1.178 77 Y HN 0.071 nan 8.280 nan 0.000 0.515 78 K N 0.729 120.677 120.400 -0.753 0.000 2.074 78 K HA -0.183 4.147 4.320 0.017 0.000 0.209 78 K C 2.243 178.800 176.600 -0.072 0.000 1.048 78 K CA 1.814 57.863 56.287 -0.397 0.000 0.926 78 K CB -0.300 31.929 32.500 -0.452 0.000 0.713 78 K HN 0.320 nan 8.250 nan 0.000 0.444 79 S N 0.549 116.215 115.700 -0.057 0.000 2.515 79 S HA -0.025 4.455 4.470 0.017 0.000 0.231 79 S C 1.266 175.913 174.600 0.079 0.000 0.987 79 S CA 0.892 59.097 58.200 0.008 0.000 0.936 79 S CB 0.087 63.285 63.200 -0.004 0.000 0.766 79 S HN 0.188 nan 8.310 nan 0.000 0.528 80 K N 0.314 120.812 120.400 0.163 0.000 2.374 80 K HA 0.314 4.645 4.320 0.017 0.000 0.196 80 K C 1.359 178.121 176.600 0.269 0.000 1.023 80 K CA -0.046 56.398 56.287 0.262 0.000 1.103 80 K CB 0.107 32.839 32.500 0.386 0.000 0.848 80 K HN 0.385 nan 8.250 nan 0.000 0.528 81 I N 1.804 122.522 120.570 0.245 0.000 2.208 81 I HA -0.213 3.968 4.170 0.017 0.000 0.245 81 I C -0.995 175.114 176.117 -0.014 0.000 1.097 81 I CA 1.311 62.680 61.300 0.116 0.000 1.363 81 I CB -0.872 37.226 38.000 0.163 0.000 1.051 81 I HN 0.041 nan 8.210 nan 0.000 0.413 82 P HA -0.206 nan 4.420 nan 0.000 0.215 82 P C 1.437 178.732 177.300 -0.008 0.000 1.153 82 P CA 1.371 64.469 63.100 -0.003 0.000 0.853 82 P CB 0.088 31.796 31.700 0.014 0.000 0.788 83 E N -0.471 119.748 120.200 0.031 0.000 2.107 83 E HA -0.170 4.190 4.350 0.017 0.000 0.191 83 E C 1.968 178.602 176.600 0.057 0.000 0.982 83 E CA 1.061 57.502 56.400 0.069 0.000 0.809 83 E CB -1.068 28.718 29.700 0.144 0.000 0.756 83 E HN 0.102 nan 8.360 nan 0.000 0.459 84 N N 0.324 118.970 118.700 -0.088 0.000 2.104 84 N HA -0.254 4.496 4.740 0.017 0.000 0.190 84 N C 1.794 177.197 175.510 -0.178 0.000 1.024 84 N CA 1.659 54.531 53.050 -0.296 0.000 0.853 84 N CB -0.332 37.394 38.487 -1.269 0.000 1.008 84 N HN 0.197 nan 8.380 nan 0.000 0.424 85 N N 0.925 119.509 118.700 -0.194 0.000 2.084 85 N HA -0.166 4.584 4.740 0.017 0.000 0.190 85 N C 2.086 177.503 175.510 -0.154 0.000 1.030 85 N CA 1.138 54.083 53.050 -0.176 0.000 0.849 85 N CB -0.225 38.184 38.487 -0.130 0.000 1.012 85 N HN 0.201 nan 8.380 nan 0.000 0.423 86 R N 0.048 120.493 120.500 -0.091 0.000 2.073 86 R HA -0.057 4.293 4.340 0.017 0.000 0.234 86 R C 2.113 178.359 176.300 -0.090 0.000 1.134 86 R CA 1.355 57.409 56.100 -0.076 0.000 0.952 86 R CB -0.338 29.946 30.300 -0.028 0.000 0.850 86 R HN 0.322 nan 8.270 nan 0.000 0.433 87 L N 0.088 121.297 121.223 -0.023 0.000 2.093 87 L HA -0.114 4.236 4.340 0.017 0.000 0.208 87 L C 2.704 179.401 176.870 -0.289 0.000 1.085 87 L CA 1.172 56.022 54.840 0.016 0.000 0.755 87 L CB -0.512 41.729 42.059 0.303 0.000 0.904 87 L HN 0.320 nan 8.230 nan 0.000 0.435 88 A N 0.409 122.936 122.820 -0.489 0.000 1.877 88 A HA -0.175 4.155 4.320 0.017 0.000 0.216 88 A C 2.203 179.375 177.584 -0.688 0.000 1.186 88 A CA 1.538 52.970 52.037 -1.008 0.000 0.620 88 A CB -0.615 17.938 19.000 -0.746 0.000 0.822 88 A HN 0.346 nan 8.150 nan 0.000 0.443 89 I N -0.735 119.580 120.570 -0.426 0.000 2.315 89 I HA -0.218 3.962 4.170 0.017 0.000 0.248 89 I C 2.546 178.490 176.117 -0.288 0.000 1.117 89 I CA 1.600 62.699 61.300 -0.336 0.000 1.404 89 I CB -0.303 37.558 38.000 -0.232 0.000 1.071 89 I HN 0.542 nan 8.210 nan 0.000 0.419 90 E N 1.402 121.459 120.200 -0.239 0.000 2.077 90 E HA -0.303 4.057 4.350 0.017 0.000 0.193 90 E C 1.897 178.383 176.600 -0.190 0.000 0.989 90 E CA 1.773 58.075 56.400 -0.163 0.000 0.800 90 E CB -0.064 29.576 29.700 -0.100 0.000 0.746 90 E HN 0.425 nan 8.360 nan 0.000 0.452 91 N N 0.395 118.901 118.700 -0.323 0.000 2.084 91 N HA -0.162 4.588 4.740 0.017 0.000 0.190 91 N C 1.834 177.177 175.510 -0.279 0.000 1.030 91 N CA 1.672 54.518 53.050 -0.340 0.000 0.849 91 N CB -0.168 37.850 38.487 -0.781 0.000 1.012 91 N HN 0.207 nan 8.380 nan 0.000 0.423 92 I N 0.280 120.599 120.570 -0.418 0.000 2.226 92 I HA -0.241 3.939 4.170 0.017 0.000 0.245 92 I C 2.167 178.163 176.117 -0.202 0.000 1.100 92 I CA 1.115 62.123 61.300 -0.486 0.000 1.374 92 I CB -0.205 37.354 38.000 -0.736 0.000 1.057 92 I HN 0.206 nan 8.210 nan 0.000 0.413 93 K N 0.417 120.720 120.400 -0.161 0.000 2.097 93 K HA -0.179 4.151 4.320 0.017 0.000 0.206 93 K C 1.634 178.240 176.600 0.010 0.000 1.049 93 K CA 1.392 57.643 56.287 -0.059 0.000 0.933 93 K CB -0.179 32.279 32.500 -0.069 0.000 0.717 93 K HN 0.293 nan 8.250 nan 0.000 0.442 94 D N 1.105 121.507 120.400 0.002 0.000 2.144 94 D HA -0.127 4.523 4.640 0.017 0.000 0.200 94 D C 1.468 177.850 176.300 0.137 0.000 0.978 94 D CA 1.111 55.144 54.000 0.055 0.000 0.833 94 D CB -0.201 40.623 40.800 0.040 0.000 0.961 94 D HN 0.105 nan 8.370 nan 0.000 0.470 95 D N 0.267 120.777 120.400 0.184 0.000 2.144 95 D HA -0.055 4.595 4.640 0.017 0.000 0.199 95 D C 2.234 178.785 176.300 0.419 0.000 0.984 95 D CA 0.286 54.514 54.000 0.380 0.000 0.834 95 D CB -0.164 40.904 40.800 0.447 0.000 0.955 95 D HN 0.260 nan 8.370 nan 0.000 0.465 96 I N 1.012 121.767 120.570 0.309 0.000 2.226 96 I HA -0.201 3.979 4.170 0.017 0.000 0.245 96 I C 2.143 178.348 176.117 0.147 0.000 1.100 96 I CA 0.913 62.353 61.300 0.234 0.000 1.374 96 I CB -0.081 38.019 38.000 0.165 0.000 1.057 96 I HN -0.092 nan 8.210 nan 0.000 0.413 97 E N 0.743 121.016 120.200 0.121 0.000 2.204 97 E HA -0.157 4.203 4.350 0.017 0.000 0.195 97 E C 1.280 177.928 176.600 0.079 0.000 0.990 97 E CA 0.893 57.342 56.400 0.082 0.000 0.821 97 E CB -0.386 29.355 29.700 0.067 0.000 0.750 97 E HN 0.487 nan 8.360 nan 0.000 0.477 98 N N -0.392 118.382 118.700 0.123 0.000 2.322 98 N HA 0.056 4.806 4.740 0.017 0.000 0.194 98 N C 0.828 176.282 175.510 -0.093 0.000 1.126 98 N CA 0.786 53.880 53.050 0.074 0.000 0.845 98 N CB 1.007 39.622 38.487 0.213 0.000 0.976 98 N HN 0.239 nan 8.380 nan 0.000 0.475 99 G N -0.019 108.759 108.800 -0.037 0.000 2.141 99 G HA2 -0.286 3.684 3.960 0.017 0.000 0.242 99 G HA3 -0.286 3.684 3.960 0.017 0.000 0.242 99 G C -0.413 174.424 174.900 -0.106 0.000 0.982 99 G CA -0.271 44.782 45.100 -0.079 0.000 0.662 99 G HN 0.309 nan 8.290 nan 0.000 0.527 100 Y N 0.756 121.093 120.300 0.062 0.000 2.346 100 Y HA 0.447 5.006 4.550 0.016 0.000 0.330 100 Y C 1.886 177.720 175.900 -0.109 0.000 1.178 100 Y CA 0.748 58.743 58.100 -0.174 0.000 1.331 100 Y CB 1.431 39.710 38.460 -0.301 0.000 1.253 100 Y HN 0.226 nan 8.280 nan 0.000 0.529 101 T N -1.435 113.117 114.554 -0.002 0.000 3.043 101 T HA 0.731 5.091 4.350 0.017 0.000 0.272 101 T C 0.059 174.776 174.700 0.029 0.000 0.990 101 T CA 0.139 62.285 62.100 0.077 0.000 0.897 101 T CB -0.025 68.963 68.868 0.198 0.000 1.111 101 T HN 0.669 nan 8.240 nan 0.000 0.529 102 A N 0.560 123.260 122.820 -0.199 0.000 2.604 102 A HA 0.774 5.104 4.320 0.017 0.000 0.295 102 A C -1.987 175.318 177.584 -0.465 0.000 1.067 102 A CA -0.931 51.056 52.037 -0.083 0.000 0.683 102 A CB 1.212 20.427 19.000 0.357 0.000 1.281 102 A HN 0.252 nan 8.150 nan 0.000 0.407 103 F N -0.189 119.794 119.950 0.055 0.000 2.626 103 F HA 0.726 5.263 4.527 0.015 0.000 0.311 103 F C -0.254 175.431 175.800 -0.191 0.000 1.088 103 F CA -0.547 57.437 58.000 -0.026 0.000 0.949 103 F CB 2.191 41.160 39.000 -0.052 0.000 1.322 103 F HN 0.410 nan 8.300 nan 0.000 0.461 104 I N 3.337 123.924 120.570 0.027 0.000 2.466 104 I HA 0.452 4.632 4.170 0.017 0.000 0.289 104 I C -0.998 175.153 176.117 0.056 0.000 1.026 104 I CA -0.475 60.794 61.300 -0.052 0.000 1.078 104 I CB 1.919 39.836 38.000 -0.138 0.000 1.249 104 I HN 0.397 nan 8.210 nan 0.000 0.429 105 I N 4.919 125.520 120.570 0.052 0.000 2.412 105 I HA 0.361 4.541 4.170 0.017 0.000 0.296 105 I C -0.266 175.933 176.117 0.137 0.000 0.987 105 I CA -0.332 60.990 61.300 0.038 0.000 1.180 105 I CB 2.107 40.003 38.000 -0.174 0.000 1.340 105 I HN 0.472 nan 8.210 nan 0.000 0.455 106 T N 7.035 121.666 114.554 0.129 0.000 2.809 106 T HA 0.561 4.921 4.350 0.017 0.000 0.296 106 T C -0.190 174.601 174.700 0.152 0.000 1.015 106 T CA -0.449 61.740 62.100 0.149 0.000 0.954 106 T CB 0.668 69.615 68.868 0.132 0.000 0.950 106 T HN 0.254 nan 8.240 nan 0.000 0.450 107 L N 2.158 123.483 121.223 0.171 0.000 2.334 107 L HA 0.639 4.990 4.340 0.017 0.000 0.270 107 L C 0.273 177.230 176.870 0.145 0.000 1.018 107 L CA -1.404 53.534 54.840 0.163 0.000 0.811 107 L CB 1.151 43.325 42.059 0.190 0.000 1.271 107 L HN 0.327 nan 8.230 nan 0.000 0.443 108 K N 2.424 122.912 120.400 0.147 0.000 2.273 108 K HA 0.525 4.855 4.320 0.017 0.000 0.287 108 K C -0.948 175.695 176.600 0.073 0.000 1.089 108 K CA 0.456 56.790 56.287 0.078 0.000 0.909 108 K CB 0.267 32.775 32.500 0.013 0.000 1.123 108 K HN 0.471 nan 8.250 nan 0.000 0.473 109 M N 0.000 119.638 119.600 0.063 0.000 2.572 109 M HA 0.000 4.490 4.480 0.017 0.000 0.227 109 M CA 0.000 55.340 55.300 0.067 0.000 0.988 109 M CB 0.000 32.651 32.600 0.085 0.000 1.302 109 M HN 0.000 nan 8.290 nan 0.000 0.411