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 3ia3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLKANKDLI SAGLKEFSVL LNQQVFNDPL VSEEDMVTVV EDWMNFYINY DATA SEQUENCE YRQQVTGEPQ ERDKALQELR QELNTLANPF LAKYRDFLKS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 L N -0.049 121.161 121.223 -0.022 0.000 2.456 3 L HA 0.410 4.753 4.340 0.005 0.000 0.224 3 L C 0.687 177.545 176.870 -0.020 0.000 1.148 3 L CA 1.369 56.197 54.840 -0.021 0.000 0.825 3 L CB -1.851 40.194 42.059 -0.024 0.000 0.937 3 L HN 0.757 nan 8.230 nan 0.000 0.450 4 L N -1.597 119.613 121.223 -0.021 0.000 2.808 4 L HA 0.060 4.403 4.340 0.005 0.000 0.317 4 L C 0.214 177.072 176.870 -0.021 0.000 0.756 4 L CA -0.084 54.745 54.840 -0.019 0.000 1.128 4 L CB 0.343 42.390 42.059 -0.020 0.000 1.726 4 L HN -0.165 nan 8.230 nan 0.000 0.343 5 K N -0.001 120.387 120.400 -0.019 0.000 2.412 5 K HA 0.443 4.766 4.320 0.005 0.000 0.201 5 K C 1.322 177.909 176.600 -0.022 0.000 1.275 5 K CA 1.178 57.453 56.287 -0.019 0.000 0.910 5 K CB 0.099 32.590 32.500 -0.014 0.000 1.346 5 K HN 0.577 nan 8.250 nan 0.000 0.490 6 A N 1.461 124.270 122.820 -0.019 0.000 1.948 6 A HA -0.146 4.178 4.320 0.005 0.000 0.220 6 A C 1.178 178.744 177.584 -0.031 0.000 1.177 6 A CA 1.853 53.879 52.037 -0.018 0.000 0.636 6 A CB -0.703 18.288 19.000 -0.014 0.000 0.815 6 A HN 0.456 nan 8.150 nan 0.000 0.449 7 N N -1.090 117.587 118.700 -0.038 0.000 2.375 7 N HA 0.064 4.807 4.740 0.005 0.000 0.220 7 N C 0.875 176.343 175.510 -0.069 0.000 1.170 7 N CA 0.556 53.570 53.050 -0.060 0.000 0.833 7 N CB 0.780 39.236 38.487 -0.053 0.000 1.069 7 N HN 0.479 nan 8.380 nan 0.000 0.479 8 K N 0.555 120.922 120.400 -0.056 0.000 2.403 8 K HA 0.143 4.466 4.320 0.005 0.000 0.199 8 K C 0.834 177.402 176.600 -0.054 0.000 1.199 8 K CA 0.669 56.924 56.287 -0.053 0.000 0.924 8 K CB 0.515 32.994 32.500 -0.036 0.000 1.137 8 K HN -0.113 nan 8.250 nan 0.000 0.510 9 D N 0.503 120.877 120.400 -0.043 0.000 2.333 9 D HA -0.064 4.579 4.640 0.005 0.000 0.208 9 D C 1.528 177.801 176.300 -0.044 0.000 0.984 9 D CA 0.359 54.341 54.000 -0.031 0.000 0.873 9 D CB 0.329 41.121 40.800 -0.013 0.000 0.935 9 D HN 0.090 nan 8.370 nan 0.000 0.521 10 L N 1.109 122.285 121.223 -0.077 0.000 2.022 10 L HA 0.045 4.389 4.340 0.005 0.000 0.204 10 L C 2.240 178.934 176.870 -0.294 0.000 1.076 10 L CA 1.123 55.878 54.840 -0.142 0.000 0.749 10 L CB -0.586 41.390 42.059 -0.139 0.000 0.903 10 L HN -0.129 nan 8.230 nan 0.000 0.439 11 I N -1.033 119.375 120.570 -0.269 0.000 2.399 11 I HA -0.337 3.836 4.170 0.005 0.000 0.254 11 I C 2.546 178.554 176.117 -0.182 0.000 1.146 11 I CA 1.565 62.701 61.300 -0.273 0.000 1.412 11 I CB -0.342 37.555 38.000 -0.173 0.000 1.076 11 I HN 0.357 nan 8.210 nan 0.000 0.432 12 S N 0.142 115.772 115.700 -0.116 0.000 2.406 12 S HA 0.015 4.489 4.470 0.005 0.000 0.224 12 S C 2.174 176.759 174.600 -0.024 0.000 1.030 12 S CA 0.920 59.085 58.200 -0.059 0.000 0.958 12 S CB 0.003 63.181 63.200 -0.037 0.000 0.811 12 S HN 0.451 nan 8.310 nan 0.000 0.489 13 A N 1.005 123.815 122.820 -0.017 0.000 1.898 13 A HA 0.172 4.495 4.320 0.005 0.000 0.216 13 A C 2.263 179.924 177.584 0.130 0.000 1.181 13 A CA 1.705 53.778 52.037 0.060 0.000 0.620 13 A CB -1.590 17.468 19.000 0.096 0.000 0.819 13 A HN 0.598 nan 8.150 nan 0.000 0.442 14 G N -0.096 108.757 108.800 0.088 0.000 2.453 14 G HA2 -0.183 3.780 3.960 0.005 0.000 0.215 14 G HA3 -0.183 3.780 3.960 0.005 0.000 0.215 14 G C 1.459 176.484 174.900 0.209 0.000 1.201 14 G CA 0.932 46.203 45.100 0.284 0.000 0.784 14 G HN 0.407 nan 8.290 nan 0.000 0.545 15 L N 0.204 121.453 121.223 0.043 0.000 2.351 15 L HA -0.110 4.233 4.340 0.005 0.000 0.220 15 L C 2.736 179.660 176.870 0.090 0.000 1.127 15 L CA 1.256 56.113 54.840 0.029 0.000 0.786 15 L CB -0.241 41.804 42.059 -0.024 0.000 0.914 15 L HN 0.312 nan 8.230 nan 0.000 0.443 16 K N 0.429 120.885 120.400 0.094 0.000 2.020 16 K HA -0.120 4.203 4.320 0.005 0.000 0.206 16 K C 1.875 178.529 176.600 0.091 0.000 1.038 16 K CA 0.876 57.208 56.287 0.075 0.000 0.947 16 K CB 0.038 32.575 32.500 0.062 0.000 0.744 16 K HN 0.159 nan 8.250 nan 0.000 0.442 17 E N -0.220 120.071 120.200 0.151 0.000 2.219 17 E HA -0.217 4.137 4.350 0.005 0.000 0.198 17 E C 1.685 178.386 176.600 0.168 0.000 0.998 17 E CA 1.121 57.617 56.400 0.159 0.000 0.818 17 E CB -0.131 29.701 29.700 0.220 0.000 0.741 17 E HN 0.296 nan 8.360 nan 0.000 0.477 18 F N 0.555 120.507 119.950 0.003 0.000 2.407 18 F HA -0.077 4.452 4.527 0.003 0.000 0.299 18 F C 2.148 177.804 175.800 -0.240 0.000 1.097 18 F CA 0.814 58.642 58.000 -0.286 0.000 1.422 18 F CB 0.207 38.873 39.000 -0.556 0.000 1.067 18 F HN -0.155 nan 8.300 nan 0.000 0.539 19 S N -0.606 115.044 115.700 -0.083 0.000 2.377 19 S HA -0.133 4.340 4.470 0.005 0.000 0.223 19 S C 2.213 176.688 174.600 -0.210 0.000 1.030 19 S CA 1.018 59.136 58.200 -0.137 0.000 0.970 19 S CB -0.471 62.715 63.200 -0.024 0.000 0.830 19 S HN 0.317 nan 8.310 nan 0.000 0.473 20 V N 2.190 122.011 119.914 -0.156 0.000 2.469 20 V HA -0.108 4.015 4.120 0.005 0.000 0.251 20 V C 1.888 177.826 176.094 -0.260 0.000 1.064 20 V CA 1.474 63.679 62.300 -0.157 0.000 1.066 20 V CB -0.393 31.371 31.823 -0.098 0.000 0.667 20 V HN 0.503 nan 8.190 nan 0.000 0.461 21 L N -0.883 120.109 121.223 -0.385 0.000 1.994 21 L HA -0.159 4.185 4.340 0.005 0.000 0.208 21 L C 2.387 178.856 176.870 -0.668 0.000 1.071 21 L CA 2.159 56.656 54.840 -0.573 0.000 0.745 21 L CB -0.166 41.405 42.059 -0.814 0.000 0.892 21 L HN 0.327 nan 8.230 nan 0.000 0.431 22 L N -0.315 120.456 121.223 -0.753 0.000 2.056 22 L HA -0.205 4.138 4.340 0.005 0.000 0.207 22 L C 2.266 178.931 176.870 -0.342 0.000 1.078 22 L CA 0.980 55.390 54.840 -0.717 0.000 0.749 22 L CB -0.640 41.002 42.059 -0.695 0.000 0.901 22 L HN 0.369 nan 8.230 nan 0.000 0.433 23 N N 0.328 118.883 118.700 -0.242 0.000 2.331 23 N HA -0.180 4.563 4.740 0.005 0.000 0.180 23 N C 1.727 177.155 175.510 -0.138 0.000 1.019 23 N CA 1.038 54.008 53.050 -0.133 0.000 0.881 23 N CB -0.117 38.311 38.487 -0.098 0.000 0.972 23 N HN 0.583 nan 8.380 nan 0.000 0.435 24 Q N 0.063 119.759 119.800 -0.173 0.000 2.482 24 Q HA 0.056 4.400 4.340 0.005 0.000 0.209 24 Q C -0.040 175.878 176.000 -0.137 0.000 0.961 24 Q CA 0.320 56.036 55.803 -0.144 0.000 0.945 24 Q CB 0.165 28.814 28.738 -0.147 0.000 1.012 24 Q HN 0.069 nan 8.270 nan 0.000 0.515 25 Q N 1.647 121.361 119.800 -0.144 0.000 2.288 25 Q HA 0.292 4.635 4.340 0.005 0.000 0.254 25 Q C -0.399 175.483 176.000 -0.197 0.000 0.932 25 Q CA -0.142 55.613 55.803 -0.080 0.000 0.902 25 Q CB 1.826 30.613 28.738 0.081 0.000 1.203 25 Q HN 0.285 nan 8.270 nan 0.000 0.415 26 V N -0.643 119.168 119.914 -0.171 0.000 2.823 26 V HA 0.525 4.648 4.120 0.005 0.000 0.312 26 V C -0.546 175.456 176.094 -0.154 0.000 1.072 26 V CA -0.941 61.193 62.300 -0.276 0.000 0.937 26 V CB 1.467 33.216 31.823 -0.123 0.000 1.013 26 V HN 0.483 nan 8.190 nan 0.000 0.430 27 F N 3.119 122.929 119.950 -0.234 0.000 2.640 27 F HA 0.500 5.031 4.527 0.006 0.000 0.331 27 F C 0.786 176.453 175.800 -0.221 0.000 1.200 27 F CA -1.218 56.560 58.000 -0.370 0.000 1.278 27 F CB -1.206 37.232 39.000 -0.936 0.000 1.571 27 F HN 0.540 nan 8.300 nan 0.000 0.576 28 N N 0.419 119.169 118.700 0.083 0.000 2.379 28 N HA 0.089 4.832 4.740 0.005 0.000 0.260 28 N C 0.011 175.580 175.510 0.098 0.000 1.254 28 N CA -0.300 52.802 53.050 0.088 0.000 0.958 28 N CB 0.806 39.329 38.487 0.060 0.000 1.208 28 N HN 0.224 nan 8.380 nan 0.000 0.532 29 D N 0.628 121.084 120.400 0.093 0.000 2.313 29 D HA 0.296 4.940 4.640 0.005 0.000 0.247 29 D C -1.860 174.477 176.300 0.062 0.000 1.094 29 D CA -0.571 53.479 54.000 0.083 0.000 0.925 29 D CB 0.485 41.330 40.800 0.076 0.000 1.188 29 D HN 0.233 nan 8.370 nan 0.000 0.430 30 P HA 0.256 nan 4.420 nan 0.000 0.279 30 P C -0.566 176.776 177.300 0.071 0.000 1.239 30 P CA -0.369 62.765 63.100 0.056 0.000 0.789 30 P CB 0.745 32.469 31.700 0.040 0.000 0.933 31 L N 2.305 123.579 121.223 0.085 0.000 2.265 31 L HA 0.322 4.665 4.340 0.005 0.000 0.288 31 L C 0.359 177.286 176.870 0.094 0.000 1.058 31 L CA -0.868 54.041 54.840 0.116 0.000 0.809 31 L CB 1.242 43.379 42.059 0.129 0.000 1.179 31 L HN 0.178 nan 8.230 nan 0.000 0.429 32 V N 4.317 124.301 119.914 0.116 0.000 2.498 32 V HA 0.207 4.331 4.120 0.005 0.000 0.279 32 V C 0.660 176.809 176.094 0.092 0.000 1.048 32 V CA -0.500 61.847 62.300 0.079 0.000 0.967 32 V CB 1.684 33.533 31.823 0.043 0.000 0.988 32 V HN 0.976 nan 8.190 nan 0.000 0.473 33 S N 3.849 119.569 115.700 0.033 0.000 2.553 33 S HA -0.090 4.383 4.470 0.005 0.000 0.293 33 S C 1.147 175.752 174.600 0.009 0.000 1.296 33 S CA 0.873 59.073 58.200 0.001 0.000 1.046 33 S CB 0.250 63.446 63.200 -0.007 0.000 0.810 33 S HN 0.986 nan 8.310 nan 0.000 0.505 34 E N 1.750 121.920 120.200 -0.049 0.000 2.048 34 E HA -0.298 4.056 4.350 0.005 0.000 0.202 34 E C 1.816 178.420 176.600 0.007 0.000 1.021 34 E CA 2.077 58.447 56.400 -0.051 0.000 0.825 34 E CB -0.303 29.345 29.700 -0.087 0.000 0.756 34 E HN 0.880 nan 8.360 nan 0.000 0.454 35 E N 0.333 120.530 120.200 -0.006 0.000 2.035 35 E HA -0.243 4.110 4.350 0.005 0.000 0.204 35 E C 2.006 178.607 176.600 0.002 0.000 1.025 35 E CA 1.647 58.047 56.400 -0.000 0.000 0.835 35 E CB -0.227 29.469 29.700 -0.006 0.000 0.764 35 E HN 0.368 nan 8.360 nan 0.000 0.457 36 D N 0.342 120.742 120.400 -0.002 0.000 2.158 36 D HA -0.201 4.442 4.640 0.005 0.000 0.197 36 D C 1.892 178.171 176.300 -0.035 0.000 0.995 36 D CA 1.127 55.117 54.000 -0.017 0.000 0.846 36 D CB -0.272 40.520 40.800 -0.015 0.000 0.941 36 D HN 0.106 nan 8.370 nan 0.000 0.456 37 M N 0.696 120.298 119.600 0.004 0.000 2.080 37 M HA -0.144 4.339 4.480 0.005 0.000 0.260 37 M C 1.988 178.265 176.300 -0.038 0.000 1.068 37 M CA 1.224 56.512 55.300 -0.020 0.000 1.109 37 M CB -0.476 32.193 32.600 0.116 0.000 1.342 37 M HN -0.124 nan 8.290 nan 0.000 0.405 38 V N -0.397 119.526 119.914 0.015 0.000 2.252 38 V HA -0.330 3.793 4.120 0.005 0.000 0.249 38 V C 2.275 178.358 176.094 -0.018 0.000 1.056 38 V CA 2.446 64.763 62.300 0.029 0.000 1.022 38 V CB -1.761 30.084 31.823 0.037 0.000 0.641 38 V HN 0.559 nan 8.190 nan 0.000 0.445 39 T N 0.262 114.793 114.554 -0.039 0.000 2.721 39 T HA -0.195 4.159 4.350 0.005 0.000 0.268 39 T C 1.843 176.465 174.700 -0.130 0.000 1.038 39 T CA 1.827 63.893 62.100 -0.057 0.000 1.145 39 T CB -0.276 68.562 68.868 -0.051 0.000 0.858 39 T HN 0.331 nan 8.240 nan 0.000 0.459 40 V N 0.643 120.410 119.914 -0.244 0.000 2.244 40 V HA -0.119 4.004 4.120 0.005 0.000 0.244 40 V C 2.606 178.299 176.094 -0.669 0.000 1.042 40 V CA 1.253 63.237 62.300 -0.527 0.000 1.006 40 V CB -0.912 30.481 31.823 -0.717 0.000 0.641 40 V HN 0.279 nan 8.190 nan 0.000 0.446 41 V N -0.069 119.558 119.914 -0.478 0.000 2.324 41 V HA -0.273 3.850 4.120 0.005 0.000 0.250 41 V C 2.719 178.911 176.094 0.163 0.000 1.060 41 V CA 2.064 64.360 62.300 -0.007 0.000 1.042 41 V CB -0.658 31.314 31.823 0.249 0.000 0.650 41 V HN 0.565 nan 8.190 nan 0.000 0.450 42 E N -0.164 120.074 120.200 0.062 0.000 2.058 42 E HA -0.250 4.104 4.350 0.005 0.000 0.194 42 E C 1.995 178.669 176.600 0.122 0.000 0.997 42 E CA 1.657 58.112 56.400 0.092 0.000 0.801 42 E CB -0.383 29.344 29.700 0.045 0.000 0.746 42 E HN 0.598 nan 8.360 nan 0.000 0.450 43 D N -0.828 119.603 120.400 0.052 0.000 2.264 43 D HA -0.126 4.517 4.640 0.005 0.000 0.208 43 D C 1.630 178.118 176.300 0.313 0.000 0.966 43 D CA 0.384 54.446 54.000 0.104 0.000 0.864 43 D CB -0.148 40.643 40.800 -0.015 0.000 0.933 43 D HN 0.259 nan 8.370 nan 0.000 0.499 44 W N 0.485 121.937 121.300 0.255 0.000 2.407 44 W HA 0.058 4.724 4.660 0.010 0.000 0.305 44 W C 2.220 179.050 176.519 0.518 0.000 1.196 44 W CA 0.385 57.979 57.345 0.416 0.000 1.311 44 W CB -0.960 28.715 29.460 0.359 0.000 1.135 44 W HN 0.068 nan 8.180 nan 0.000 0.514 45 M N -0.050 119.878 119.600 0.545 0.000 2.067 45 M HA -0.208 4.275 4.480 0.005 0.000 0.260 45 M C 1.551 178.028 176.300 0.295 0.000 1.069 45 M CA 1.727 57.193 55.300 0.277 0.000 1.117 45 M CB -1.164 31.490 32.600 0.091 0.000 1.334 45 M HN -0.020 nan 8.290 nan 0.000 0.407 46 N N -0.189 118.673 118.700 0.269 0.000 2.503 46 N HA -0.176 4.567 4.740 0.005 0.000 0.189 46 N C 1.399 177.101 175.510 0.320 0.000 1.048 46 N CA 0.845 54.033 53.050 0.230 0.000 0.905 46 N CB -0.141 38.454 38.487 0.180 0.000 0.951 46 N HN 0.354 nan 8.380 nan 0.000 0.446 47 F N -0.174 119.934 119.950 0.264 0.000 2.148 47 F HA -0.069 4.461 4.527 0.005 0.000 0.285 47 F C 1.744 177.683 175.800 0.232 0.000 1.092 47 F CA 0.383 58.522 58.000 0.231 0.000 1.218 47 F CB -0.244 38.917 39.000 0.269 0.000 1.059 47 F HN -0.125 nan 8.300 nan 0.000 0.490 48 Y N 1.699 121.788 120.300 -0.351 0.000 2.040 48 Y HA -0.319 4.233 4.550 0.003 0.000 0.275 48 Y C 2.433 178.311 175.900 -0.037 0.000 1.171 48 Y CA 2.313 60.175 58.100 -0.395 0.000 1.123 48 Y CB -0.976 37.430 38.460 -0.090 0.000 0.963 48 Y HN 0.111 nan 8.280 nan 0.000 0.493 49 I N 0.132 120.833 120.570 0.218 0.000 2.091 49 I HA -0.412 3.761 4.170 0.005 0.000 0.239 49 I C 1.873 178.065 176.117 0.127 0.000 1.061 49 I CA 2.004 63.406 61.300 0.170 0.000 1.317 49 I CB -0.651 37.420 38.000 0.119 0.000 1.031 49 I HN 0.340 nan 8.210 nan 0.000 0.401 50 N N -0.686 118.093 118.700 0.131 0.000 2.513 50 N HA -0.235 4.508 4.740 0.005 0.000 0.187 50 N C 1.639 177.209 175.510 0.100 0.000 1.056 50 N CA 0.887 54.009 53.050 0.121 0.000 0.907 50 N CB -0.007 38.580 38.487 0.167 0.000 0.954 50 N HN 0.467 nan 8.380 nan 0.000 0.445 51 Y N -0.344 119.894 120.300 -0.105 0.000 2.314 51 Y HA -0.022 4.529 4.550 0.001 0.000 0.294 51 Y C 1.586 177.366 175.900 -0.200 0.000 1.139 51 Y CA 0.722 58.685 58.100 -0.229 0.000 1.162 51 Y CB -0.300 37.809 38.460 -0.585 0.000 1.121 51 Y HN -0.099 nan 8.280 nan 0.000 0.529 52 Y N 1.320 121.485 120.300 -0.225 0.000 2.497 52 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 52 Y C 2.114 177.887 175.900 -0.211 0.000 1.137 52 Y CA 1.296 59.228 58.100 -0.281 0.000 1.285 52 Y CB -0.452 37.981 38.460 -0.045 0.000 0.991 52 Y HN 0.114 nan 8.280 nan 0.000 0.556 53 R N 0.571 121.070 120.500 -0.003 0.000 2.389 53 R HA -0.087 4.256 4.340 0.005 0.000 0.210 53 R C 0.624 176.887 176.300 -0.062 0.000 1.157 53 R CA 0.427 56.521 56.100 -0.010 0.000 1.169 53 R CB 0.035 30.342 30.300 0.012 0.000 1.004 53 R HN 0.289 nan 8.270 nan 0.000 0.482 54 Q N -1.469 118.249 119.800 -0.137 0.000 2.459 54 Q HA 0.054 4.397 4.340 0.005 0.000 0.260 54 Q C 1.374 177.290 176.000 -0.140 0.000 0.828 54 Q CA 0.156 55.869 55.803 -0.151 0.000 0.987 54 Q CB 0.275 28.877 28.738 -0.226 0.000 1.216 54 Q HN 0.250 nan 8.270 nan 0.000 0.558 55 Q N 1.026 120.727 119.800 -0.166 0.000 2.187 55 Q HA 0.052 4.396 4.340 0.005 0.000 0.199 55 Q C 1.113 177.103 176.000 -0.018 0.000 0.957 55 Q CA 0.412 56.169 55.803 -0.076 0.000 0.857 55 Q CB -0.399 28.342 28.738 0.004 0.000 0.929 55 Q HN 0.310 nan 8.270 nan 0.000 0.453 56 V N -0.323 119.585 119.914 -0.011 0.000 2.872 56 V HA 0.350 4.474 4.120 0.005 0.000 0.307 56 V C 0.448 176.529 176.094 -0.021 0.000 1.072 56 V CA 0.074 62.364 62.300 -0.015 0.000 1.148 56 V CB 0.699 32.513 31.823 -0.015 0.000 0.954 56 V HN 0.134 nan 8.190 nan 0.000 0.490 57 T N 1.621 116.163 114.554 -0.019 0.000 2.645 57 T HA 0.817 5.171 4.350 0.005 0.000 0.273 57 T C 0.234 174.925 174.700 -0.016 0.000 0.960 57 T CA 0.871 62.961 62.100 -0.017 0.000 1.051 57 T CB 1.123 69.982 68.868 -0.015 0.000 1.366 57 T HN 2.631 nan 8.240 nan 0.000 0.536 58 G N 0.819 109.611 108.800 -0.013 0.000 2.482 58 G HA2 -0.014 3.949 3.960 0.005 0.000 0.214 58 G HA3 -0.014 3.949 3.960 0.005 0.000 0.214 58 G C -1.261 173.633 174.900 -0.011 0.000 1.271 58 G CA -0.231 44.861 45.100 -0.012 0.000 0.944 58 G HN 0.806 nan 8.290 nan 0.000 0.568 59 E N 1.223 121.417 120.200 -0.010 0.000 2.191 59 E HA 0.431 4.785 4.350 0.005 0.000 0.278 59 E C -1.838 174.757 176.600 -0.008 0.000 0.972 59 E CA -1.780 54.616 56.400 -0.008 0.000 0.804 59 E CB 1.542 31.238 29.700 -0.007 0.000 1.110 59 E HN 0.129 nan 8.360 nan 0.000 0.394 60 P HA -0.183 nan 4.420 nan 0.000 0.238 60 P C 0.939 178.236 177.300 -0.005 0.000 1.175 60 P CA 1.075 64.172 63.100 -0.006 0.000 0.757 60 P CB 0.271 31.968 31.700 -0.004 0.000 0.839 61 Q N -0.007 119.789 119.800 -0.006 0.000 2.304 61 Q HA -0.087 4.256 4.340 0.005 0.000 0.204 61 Q C 1.738 177.734 176.000 -0.007 0.000 0.936 61 Q CA 1.205 57.004 55.803 -0.006 0.000 0.878 61 Q CB -0.224 28.511 28.738 -0.005 0.000 0.983 61 Q HN 0.200 nan 8.270 nan 0.000 0.516 62 E N 0.570 120.764 120.200 -0.009 0.000 2.415 62 E HA -0.032 4.321 4.350 0.005 0.000 0.197 62 E C 1.959 178.551 176.600 -0.014 0.000 1.007 62 E CA -0.043 56.350 56.400 -0.012 0.000 0.890 62 E CB 0.141 29.833 29.700 -0.013 0.000 0.891 62 E HN 0.266 nan 8.360 nan 0.000 0.496 63 R N 0.816 121.309 120.500 -0.013 0.000 2.083 63 R HA -0.114 4.229 4.340 0.005 0.000 0.237 63 R C 0.981 177.274 176.300 -0.012 0.000 1.137 63 R CA 1.978 58.070 56.100 -0.014 0.000 0.951 63 R CB 0.030 30.323 30.300 -0.011 0.000 0.851 63 R HN 0.055 nan 8.270 nan 0.000 0.434 64 D N -0.216 120.179 120.400 -0.008 0.000 2.324 64 D HA -0.067 4.576 4.640 0.005 0.000 0.235 64 D C 1.053 177.348 176.300 -0.008 0.000 1.095 64 D CA 0.491 54.488 54.000 -0.005 0.000 0.871 64 D CB 0.400 41.199 40.800 -0.001 0.000 0.906 64 D HN 0.357 nan 8.370 nan 0.000 0.522 65 K N 0.718 121.110 120.400 -0.013 0.000 2.214 65 K HA 0.102 4.425 4.320 0.005 0.000 0.201 65 K C 1.951 178.537 176.600 -0.023 0.000 1.049 65 K CA 0.426 56.704 56.287 -0.015 0.000 0.978 65 K CB 0.271 32.762 32.500 -0.015 0.000 0.842 65 K HN -0.064 nan 8.250 nan 0.000 0.474 66 A N 2.262 125.065 122.820 -0.028 0.000 1.851 66 A HA -0.150 4.173 4.320 0.005 0.000 0.216 66 A C 2.144 179.702 177.584 -0.043 0.000 1.195 66 A CA 1.529 53.541 52.037 -0.042 0.000 0.622 66 A CB -0.948 18.022 19.000 -0.050 0.000 0.831 66 A HN 0.306 nan 8.150 nan 0.000 0.444 67 L N -0.800 120.406 121.223 -0.029 0.000 1.978 67 L HA -0.309 4.034 4.340 0.005 0.000 0.218 67 L C 2.939 179.798 176.870 -0.018 0.000 1.075 67 L CA 2.047 56.878 54.840 -0.015 0.000 0.767 67 L CB -0.763 41.300 42.059 0.006 0.000 0.890 67 L HN 0.537 nan 8.230 nan 0.000 0.434 68 Q N 0.146 119.937 119.800 -0.015 0.000 2.234 68 Q HA -0.269 4.075 4.340 0.005 0.000 0.206 68 Q C 1.983 177.968 176.000 -0.025 0.000 0.980 68 Q CA 1.739 57.534 55.803 -0.014 0.000 0.869 68 Q CB 0.004 28.736 28.738 -0.010 0.000 0.912 68 Q HN 0.570 nan 8.270 nan 0.000 0.436 69 E N -0.439 119.741 120.200 -0.034 0.000 2.170 69 E HA -0.124 4.230 4.350 0.005 0.000 0.191 69 E C 2.050 178.614 176.600 -0.060 0.000 0.981 69 E CA 0.164 56.539 56.400 -0.042 0.000 0.830 69 E CB 0.107 29.781 29.700 -0.043 0.000 0.775 69 E HN 0.242 nan 8.360 nan 0.000 0.470 70 L N 1.817 122.998 121.223 -0.069 0.000 1.976 70 L HA -0.147 4.196 4.340 0.005 0.000 0.209 70 L C 2.558 179.365 176.870 -0.105 0.000 1.071 70 L CA 1.905 56.687 54.840 -0.097 0.000 0.746 70 L CB -0.653 41.352 42.059 -0.091 0.000 0.890 70 L HN -0.000 nan 8.230 nan 0.000 0.432 71 R N -0.839 119.618 120.500 -0.072 0.000 2.117 71 R HA -0.254 4.089 4.340 0.005 0.000 0.243 71 R C 2.386 178.642 176.300 -0.074 0.000 1.143 71 R CA 1.969 58.026 56.100 -0.072 0.000 0.968 71 R CB -0.349 29.934 30.300 -0.028 0.000 0.863 71 R HN 0.698 nan 8.270 nan 0.000 0.444 72 Q N -0.033 119.733 119.800 -0.057 0.000 2.050 72 Q HA -0.187 4.157 4.340 0.005 0.000 0.202 72 Q C 1.428 177.393 176.000 -0.058 0.000 0.980 72 Q CA 1.452 57.228 55.803 -0.044 0.000 0.840 72 Q CB 0.082 28.801 28.738 -0.033 0.000 0.898 72 Q HN 0.349 nan 8.270 nan 0.000 0.424 73 E N 0.779 120.931 120.200 -0.079 0.000 2.046 73 E HA -0.120 4.234 4.350 0.005 0.000 0.190 73 E C 2.301 178.824 176.600 -0.129 0.000 0.982 73 E CA 0.740 57.088 56.400 -0.086 0.000 0.800 73 E CB -0.306 29.341 29.700 -0.088 0.000 0.756 73 E HN 0.423 nan 8.360 nan 0.000 0.449 74 L N 1.279 122.361 121.223 -0.234 0.000 1.997 74 L HA -0.282 4.061 4.340 0.005 0.000 0.216 74 L C 2.119 178.856 176.870 -0.222 0.000 1.074 74 L CA 1.543 56.121 54.840 -0.436 0.000 0.763 74 L CB -0.748 40.879 42.059 -0.720 0.000 0.890 74 L HN 0.210 nan 8.230 nan 0.000 0.434 75 N N -1.098 117.529 118.700 -0.122 0.000 2.192 75 N HA -0.197 4.547 4.740 0.005 0.000 0.188 75 N C 1.589 177.118 175.510 0.032 0.000 1.013 75 N CA 1.573 54.616 53.050 -0.011 0.000 0.863 75 N CB -0.184 38.302 38.487 -0.002 0.000 0.990 75 N HN 0.384 nan 8.380 nan 0.000 0.430 76 T N 1.153 115.711 114.554 0.006 0.000 2.759 76 T HA -0.087 4.266 4.350 0.005 0.000 0.269 76 T C 1.740 176.484 174.700 0.073 0.000 1.042 76 T CA 1.023 63.142 62.100 0.032 0.000 1.140 76 T CB -0.043 68.831 68.868 0.010 0.000 0.864 76 T HN 0.111 nan 8.240 nan 0.000 0.455 77 L N 0.345 121.625 121.223 0.095 0.000 2.354 77 L HA 0.400 4.743 4.340 0.005 0.000 0.212 77 L C 2.655 179.676 176.870 0.251 0.000 1.091 77 L CA 0.623 55.562 54.840 0.165 0.000 0.828 77 L CB -0.817 41.363 42.059 0.201 0.000 0.973 77 L HN 0.120 nan 8.230 nan 0.000 0.461 78 A N 0.279 123.258 122.820 0.265 0.000 1.855 78 A HA -0.185 4.138 4.320 0.005 0.000 0.215 78 A C 2.179 179.952 177.584 0.315 0.000 1.191 78 A CA 1.697 53.939 52.037 0.342 0.000 0.613 78 A CB -0.628 18.538 19.000 0.276 0.000 0.829 78 A HN 0.444 nan 8.150 nan 0.000 0.442 79 N N 0.073 118.898 118.700 0.208 0.000 2.094 79 N HA -0.133 4.610 4.740 0.005 0.000 0.191 79 N C -0.680 174.940 175.510 0.183 0.000 1.023 79 N CA 1.945 55.098 53.050 0.172 0.000 0.857 79 N CB -1.438 37.117 38.487 0.113 0.000 1.013 79 N HN 0.326 nan 8.380 nan 0.000 0.426 80 P HA -0.104 nan 4.420 nan 0.000 0.215 80 P C 1.477 178.919 177.300 0.237 0.000 1.157 80 P CA 0.736 63.945 63.100 0.182 0.000 0.863 80 P CB -0.159 31.643 31.700 0.169 0.000 0.787 81 F N 0.389 120.432 119.950 0.155 0.000 2.069 81 F HA -0.213 4.318 4.527 0.008 0.000 0.298 81 F C 1.979 177.920 175.800 0.235 0.000 1.113 81 F CA 1.603 59.722 58.000 0.198 0.000 1.214 81 F CB -1.107 38.009 39.000 0.192 0.000 0.978 81 F HN -0.262 nan 8.300 nan 0.000 0.474 82 L N 0.064 121.395 121.223 0.180 0.000 1.989 82 L HA -0.244 4.099 4.340 0.005 0.000 0.211 82 L C 2.844 179.732 176.870 0.030 0.000 1.071 82 L CA 1.428 56.306 54.840 0.064 0.000 0.749 82 L CB -1.478 40.673 42.059 0.154 0.000 0.890 82 L HN 0.254 nan 8.230 nan 0.000 0.431 83 A N 0.012 122.874 122.820 0.070 0.000 1.948 83 A HA -0.289 4.035 4.320 0.005 0.000 0.220 83 A C 2.413 180.032 177.584 0.058 0.000 1.177 83 A CA 2.201 54.271 52.037 0.055 0.000 0.636 83 A CB -0.560 18.482 19.000 0.070 0.000 0.815 83 A HN 0.387 nan 8.150 nan 0.000 0.449 84 K N -2.012 118.438 120.400 0.083 0.000 2.097 84 K HA -0.176 4.147 4.320 0.005 0.000 0.206 84 K C 1.876 178.593 176.600 0.194 0.000 1.049 84 K CA 1.686 58.061 56.287 0.146 0.000 0.933 84 K CB -0.283 32.322 32.500 0.176 0.000 0.717 84 K HN 0.673 nan 8.250 nan 0.000 0.442 85 Y N 0.393 120.581 120.300 -0.186 0.000 2.231 85 Y HA -0.076 4.478 4.550 0.006 0.000 0.294 85 Y C 2.400 178.169 175.900 -0.218 0.000 1.120 85 Y CA 0.950 58.787 58.100 -0.438 0.000 1.141 85 Y CB 0.140 38.122 38.460 -0.797 0.000 1.022 85 Y HN -0.047 nan 8.280 nan 0.000 0.523 86 R N 0.565 120.965 120.500 -0.168 0.000 2.200 86 R HA -0.216 4.127 4.340 0.005 0.000 0.234 86 R C 1.447 177.662 176.300 -0.141 0.000 1.127 86 R CA 1.963 57.943 56.100 -0.200 0.000 0.989 86 R CB -0.360 29.886 30.300 -0.090 0.000 0.869 86 R HN 0.444 nan 8.270 nan 0.000 0.459 87 D N -1.028 119.340 120.400 -0.053 0.000 2.234 87 D HA -0.133 4.510 4.640 0.005 0.000 0.205 87 D C 1.374 177.667 176.300 -0.012 0.000 0.962 87 D CA 0.589 54.582 54.000 -0.011 0.000 0.855 87 D CB -0.006 40.826 40.800 0.052 0.000 0.951 87 D HN 0.266 nan 8.370 nan 0.000 0.500 88 F N 0.128 119.991 119.950 -0.145 0.000 2.325 88 F HA 0.020 4.550 4.527 0.006 0.000 0.299 88 F C 1.758 177.423 175.800 -0.226 0.000 1.090 88 F CA 0.418 58.347 58.000 -0.119 0.000 1.392 88 F CB -0.030 38.925 39.000 -0.074 0.000 1.053 88 F HN 0.032 nan 8.300 nan 0.000 0.521 89 L N 1.568 122.675 121.223 -0.193 0.000 1.943 89 L HA -0.229 4.114 4.340 0.005 0.000 0.215 89 L C 2.415 179.185 176.870 -0.165 0.000 1.074 89 L CA 2.635 57.342 54.840 -0.221 0.000 0.759 89 L CB -1.101 40.787 42.059 -0.285 0.000 0.888 89 L HN 0.207 nan 8.230 nan 0.000 0.433 90 K N -0.413 119.900 120.400 -0.145 0.000 2.211 90 K HA -0.057 4.267 4.320 0.005 0.000 0.204 90 K C 1.440 177.959 176.600 -0.135 0.000 1.047 90 K CA 1.022 57.239 56.287 -0.116 0.000 0.935 90 K CB -0.853 31.593 32.500 -0.089 0.000 0.728 90 K HN 0.365 nan 8.250 nan 0.000 0.452 91 S N 0.000 115.588 115.700 -0.186 0.000 2.498 91 S HA 0.000 4.473 4.470 0.005 0.000 0.327 91 S CA 0.000 58.058 58.200 -0.236 0.000 1.107 91 S CB 0.000 62.982 63.200 -0.363 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517