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 2pd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVVQIKDF DKVPQALRSV INLYNDIKDA EIEVVLHQSA IKALLKDSDT DATA SEQUENCE RSIIEDLIKK NILIVGCENS IRSQNLSHDQ LIPGIKIVTS GVGEIVRKQS DATA SEQUENCE EGWIYLAL 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 0.000 176.162 176.300 -0.230 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 K N 3.159 123.327 120.400 -0.386 0.000 2.312 2 K HA 0.710 5.031 4.320 0.001 0.000 0.287 2 K C -1.057 175.372 176.600 -0.284 0.000 1.062 2 K CA -0.540 55.326 56.287 -0.701 0.000 0.934 2 K CB 1.186 32.781 32.500 -1.509 0.000 1.027 2 K HN 0.483 nan 8.250 nan 0.000 0.478 3 V N 3.559 123.474 119.914 0.003 0.000 2.531 3 V HA 0.211 4.331 4.120 0.001 0.000 0.301 3 V C -0.782 175.596 176.094 0.474 0.000 1.034 3 V CA -1.029 61.412 62.300 0.234 0.000 0.865 3 V CB 1.821 33.725 31.823 0.134 0.000 0.995 3 V HN 0.488 nan 8.190 nan 0.000 0.424 4 V N 6.843 127.036 119.914 0.464 0.000 2.350 4 V HA 0.547 4.668 4.120 0.001 0.000 0.276 4 V C -0.308 175.951 176.094 0.276 0.000 1.028 4 V CA -0.074 62.426 62.300 0.335 0.000 0.860 4 V CB 1.682 33.624 31.823 0.197 0.000 0.990 4 V HN 0.663 nan 8.190 nan 0.000 0.453 5 V N 7.399 127.437 119.914 0.206 0.000 2.439 5 V HA 0.448 4.568 4.120 0.001 0.000 0.282 5 V C 0.060 176.260 176.094 0.176 0.000 1.039 5 V CA -0.382 62.020 62.300 0.171 0.000 0.913 5 V CB 1.531 33.428 31.823 0.122 0.000 0.983 5 V HN 0.938 nan 8.190 nan 0.000 0.460 6 Q N 4.697 124.621 119.800 0.208 0.000 2.282 6 Q HA 0.699 5.040 4.340 0.001 0.000 0.260 6 Q C -1.564 174.536 176.000 0.167 0.000 0.964 6 Q CA -0.601 55.347 55.803 0.241 0.000 0.880 6 Q CB 1.798 30.771 28.738 0.392 0.000 1.286 6 Q HN 0.756 nan 8.270 nan 0.000 0.445 7 I N 4.252 124.918 120.570 0.160 0.000 2.512 7 I HA 0.237 4.408 4.170 0.001 0.000 0.287 7 I C 0.151 176.277 176.117 0.015 0.000 1.069 7 I CA -0.429 60.916 61.300 0.076 0.000 1.056 7 I CB 1.984 40.020 38.000 0.060 0.000 1.229 7 I HN 0.772 nan 8.210 nan 0.000 0.429 8 K N 2.112 122.463 120.400 -0.081 0.000 2.474 8 K HA 0.294 4.614 4.320 0.001 0.000 0.204 8 K C -0.416 176.115 176.600 -0.116 0.000 1.220 8 K CA -0.247 55.879 56.287 -0.269 0.000 0.966 8 K CB 0.827 33.050 32.500 -0.460 0.000 1.049 8 K HN 0.322 nan 8.250 nan 0.000 0.554 9 D N 1.601 121.978 120.400 -0.038 0.000 2.329 9 D HA 0.077 4.717 4.640 0.001 0.000 0.232 9 D C -0.029 176.306 176.300 0.058 0.000 1.088 9 D CA -0.480 53.528 54.000 0.012 0.000 0.835 9 D CB 1.212 42.010 40.800 -0.003 0.000 1.078 9 D HN -0.036 nan 8.370 nan 0.000 0.495 10 F N 3.227 123.155 119.950 -0.035 0.000 2.120 10 F HA -0.250 4.278 4.527 0.001 0.000 0.300 10 F C 1.845 177.636 175.800 -0.015 0.000 1.095 10 F CA 1.653 59.639 58.000 -0.022 0.000 1.249 10 F CB 0.122 39.111 39.000 -0.018 0.000 0.995 10 F HN 0.265 nan 8.300 nan 0.000 0.480 11 D N -0.384 119.966 120.400 -0.082 0.000 2.378 11 D HA -0.169 4.472 4.640 0.001 0.000 0.222 11 D C 1.261 177.457 176.300 -0.174 0.000 0.980 11 D CA 1.064 54.961 54.000 -0.172 0.000 0.907 11 D CB -0.744 40.037 40.800 -0.032 0.000 0.899 11 D HN 0.383 nan 8.370 nan 0.000 0.527 12 K N -0.084 120.233 120.400 -0.139 0.000 2.387 12 K HA 0.192 4.512 4.320 0.001 0.000 0.203 12 K C 1.563 178.096 176.600 -0.112 0.000 1.030 12 K CA -0.143 56.082 56.287 -0.103 0.000 1.099 12 K CB 1.226 33.693 32.500 -0.055 0.000 0.863 12 K HN -0.071 nan 8.250 nan 0.000 0.529 13 V N 1.978 121.788 119.914 -0.174 0.000 2.287 13 V HA -0.184 3.937 4.120 0.001 0.000 0.248 13 V C -0.964 175.063 176.094 -0.112 0.000 1.053 13 V CA 1.880 64.100 62.300 -0.134 0.000 1.027 13 V CB -0.921 30.797 31.823 -0.175 0.000 0.646 13 V HN 0.171 nan 8.190 nan 0.000 0.447 14 P HA -0.200 nan 4.420 nan 0.000 0.215 14 P C 1.812 179.074 177.300 -0.063 0.000 1.157 14 P CA 1.560 64.601 63.100 -0.097 0.000 0.874 14 P CB -0.059 31.575 31.700 -0.109 0.000 0.790 15 Q N -1.090 118.673 119.800 -0.063 0.000 2.119 15 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 15 Q C 2.214 178.196 176.000 -0.030 0.000 0.972 15 Q CA 1.441 57.219 55.803 -0.041 0.000 0.847 15 Q CB -0.617 28.096 28.738 -0.040 0.000 0.903 15 Q HN 0.169 nan 8.270 nan 0.000 0.433 16 A N 0.962 123.763 122.820 -0.033 0.000 1.877 16 A HA -0.159 4.161 4.320 0.001 0.000 0.216 16 A C 2.046 179.626 177.584 -0.007 0.000 1.186 16 A CA 1.074 53.101 52.037 -0.016 0.000 0.620 16 A CB -0.680 18.312 19.000 -0.013 0.000 0.822 16 A HN 0.286 nan 8.150 nan 0.000 0.443 17 L N -1.095 120.120 121.223 -0.014 0.000 2.083 17 L HA -0.173 4.168 4.340 0.001 0.000 0.209 17 L C 2.787 179.653 176.870 -0.005 0.000 1.083 17 L CA 1.754 56.589 54.840 -0.008 0.000 0.752 17 L CB -0.499 41.550 42.059 -0.017 0.000 0.899 17 L HN 0.491 nan 8.230 nan 0.000 0.433 18 R N -0.126 120.367 120.500 -0.010 0.000 2.092 18 R HA -0.122 4.218 4.340 0.001 0.000 0.231 18 R C 2.366 178.671 176.300 0.008 0.000 1.119 18 R CA 1.518 57.616 56.100 -0.004 0.000 0.970 18 R CB -0.029 30.266 30.300 -0.009 0.000 0.864 18 R HN 0.177 nan 8.270 nan 0.000 0.440 19 S N -0.074 115.630 115.700 0.006 0.000 2.383 19 S HA -0.082 4.388 4.470 0.001 0.000 0.227 19 S C 1.831 176.449 174.600 0.030 0.000 1.026 19 S CA 1.227 59.435 58.200 0.013 0.000 0.981 19 S CB 0.012 63.214 63.200 0.004 0.000 0.818 19 S HN 0.164 nan 8.310 nan 0.000 0.472 20 V N 1.995 121.928 119.914 0.032 0.000 2.358 20 V HA -0.136 3.984 4.120 0.001 0.000 0.246 20 V C 2.013 178.152 176.094 0.076 0.000 1.047 20 V CA 1.378 63.711 62.300 0.054 0.000 1.035 20 V CB -0.608 31.241 31.823 0.044 0.000 0.658 20 V HN 0.458 nan 8.190 nan 0.000 0.452 21 I N 0.489 121.089 120.570 0.050 0.000 2.226 21 I HA -0.230 3.941 4.170 0.001 0.000 0.245 21 I C 2.376 178.564 176.117 0.118 0.000 1.100 21 I CA 1.390 62.730 61.300 0.067 0.000 1.374 21 I CB -0.491 37.523 38.000 0.025 0.000 1.057 21 I HN 0.366 nan 8.210 nan 0.000 0.413 22 N N 0.790 119.535 118.700 0.074 0.000 2.120 22 N HA -0.181 4.560 4.740 0.001 0.000 0.188 22 N C 1.785 177.336 175.510 0.068 0.000 1.024 22 N CA 1.143 54.230 53.050 0.061 0.000 0.852 22 N CB -0.511 37.995 38.487 0.033 0.000 1.003 22 N HN 0.207 nan 8.380 nan 0.000 0.424 23 L N 0.360 121.628 121.223 0.075 0.000 1.989 23 L HA -0.179 4.162 4.340 0.001 0.000 0.211 23 L C 2.204 179.125 176.870 0.085 0.000 1.071 23 L CA 1.612 56.492 54.840 0.067 0.000 0.749 23 L CB -1.191 40.913 42.059 0.075 0.000 0.890 23 L HN 0.189 nan 8.230 nan 0.000 0.431 24 Y N 0.650 120.955 120.300 0.009 0.000 2.114 24 Y HA -0.330 4.221 4.550 0.001 0.000 0.282 24 Y C 2.377 178.279 175.900 0.003 0.000 1.165 24 Y CA 2.362 60.467 58.100 0.008 0.000 1.148 24 Y CB -0.433 38.034 38.460 0.012 0.000 0.972 24 Y HN 0.386 nan 8.280 nan 0.000 0.504 25 N N 0.116 118.870 118.700 0.090 0.000 2.381 25 N HA -0.139 4.601 4.740 0.001 0.000 0.182 25 N C 1.183 176.652 175.510 -0.069 0.000 1.025 25 N CA 1.602 54.645 53.050 -0.011 0.000 0.888 25 N CB -0.337 38.199 38.487 0.082 0.000 0.965 25 N HN 0.558 nan 8.380 nan 0.000 0.438 26 D N -0.263 120.110 120.400 -0.045 0.000 2.277 26 D HA 0.180 4.820 4.640 0.001 0.000 0.209 26 D C 0.015 176.275 176.300 -0.067 0.000 0.970 26 D CA 0.246 54.220 54.000 -0.045 0.000 0.874 26 D CB 0.546 41.336 40.800 -0.018 0.000 0.982 26 D HN 0.081 nan 8.370 nan 0.000 0.504 27 I N 1.754 122.272 120.570 -0.087 0.000 2.330 27 I HA 0.145 4.316 4.170 0.001 0.000 0.286 27 I C -0.008 176.026 176.117 -0.138 0.000 1.025 27 I CA -0.882 60.365 61.300 -0.089 0.000 1.197 27 I CB 1.383 39.346 38.000 -0.061 0.000 1.358 27 I HN -0.139 nan 8.210 nan 0.000 0.467 28 K N 6.636 126.962 120.400 -0.123 0.000 2.484 28 K HA -0.067 4.254 4.320 0.001 0.000 0.280 28 K C 0.060 176.587 176.600 -0.121 0.000 1.013 28 K CA 0.386 56.592 56.287 -0.135 0.000 1.029 28 K CB 0.337 32.781 32.500 -0.095 0.000 0.902 28 K HN 0.585 nan 8.250 nan 0.000 0.481 29 D N 0.797 121.116 120.400 -0.135 0.000 2.811 29 D HA -0.212 4.429 4.640 0.001 0.000 0.231 29 D C -0.483 175.768 176.300 -0.082 0.000 1.157 29 D CA 1.253 55.197 54.000 -0.092 0.000 0.716 29 D CB -1.294 39.464 40.800 -0.069 0.000 1.077 29 D HN 0.685 nan 8.370 nan 0.000 0.428 30 A N 0.402 123.168 122.820 -0.091 0.000 2.498 30 A HA 0.228 4.548 4.320 0.001 0.000 0.239 30 A C 0.599 178.173 177.584 -0.016 0.000 1.068 30 A CA 0.240 52.243 52.037 -0.056 0.000 0.766 30 A CB 0.515 19.497 19.000 -0.029 0.000 1.003 30 A HN 0.199 nan 8.150 nan 0.000 0.497 31 E N 1.891 122.056 120.200 -0.058 0.000 2.101 31 E HA 0.496 4.847 4.350 0.001 0.000 0.260 31 E C -1.253 175.379 176.600 0.054 0.000 0.897 31 E CA -0.186 56.193 56.400 -0.035 0.000 0.744 31 E CB 0.471 30.053 29.700 -0.196 0.000 1.140 31 E HN 0.596 nan 8.360 nan 0.000 0.419 32 I N 3.204 123.882 120.570 0.179 0.000 2.441 32 I HA 0.317 4.487 4.170 0.001 0.000 0.295 32 I C -0.131 176.163 176.117 0.294 0.000 0.994 32 I CA -0.620 60.831 61.300 0.251 0.000 1.144 32 I CB 1.833 39.944 38.000 0.185 0.000 1.314 32 I HN 0.443 nan 8.210 nan 0.000 0.445 33 E N 5.857 126.254 120.200 0.330 0.000 2.218 33 E HA 0.524 4.874 4.350 0.001 0.000 0.263 33 E C -1.781 174.889 176.600 0.117 0.000 0.879 33 E CA -0.632 55.869 56.400 0.169 0.000 0.762 33 E CB 2.043 31.749 29.700 0.010 0.000 1.166 33 E HN 0.377 nan 8.360 nan 0.000 0.415 34 V N 4.790 124.752 119.914 0.080 0.000 2.370 34 V HA 0.304 4.424 4.120 0.001 0.000 0.283 34 V C -0.265 175.862 176.094 0.055 0.000 1.023 34 V CA -0.795 61.551 62.300 0.076 0.000 0.857 34 V CB 1.498 33.362 31.823 0.069 0.000 0.985 34 V HN 0.507 nan 8.190 nan 0.000 0.443 35 V N 6.856 126.811 119.914 0.069 0.000 2.347 35 V HA 0.445 4.565 4.120 0.001 0.000 0.280 35 V C -0.343 175.832 176.094 0.135 0.000 1.021 35 V CA -0.448 61.890 62.300 0.063 0.000 0.847 35 V CB 1.356 33.191 31.823 0.020 0.000 0.990 35 V HN 0.621 nan 8.190 nan 0.000 0.444 36 L N 6.616 127.913 121.223 0.123 0.000 2.282 36 L HA 0.669 5.010 4.340 0.001 0.000 0.288 36 L C 0.009 177.003 176.870 0.207 0.000 1.033 36 L CA 0.044 54.975 54.840 0.152 0.000 0.807 36 L CB 1.017 43.137 42.059 0.101 0.000 1.209 36 L HN 0.931 nan 8.230 nan 0.000 0.423 37 H N 0.209 119.305 119.070 0.044 0.000 2.959 37 H HA 0.738 5.294 4.556 0.001 0.000 0.296 37 H C -0.387 174.967 175.328 0.043 0.000 1.421 37 H CA -0.917 55.152 56.048 0.035 0.000 1.206 37 H CB 0.929 30.706 29.762 0.024 0.000 1.891 37 H HN 0.518 nan 8.280 nan 0.000 0.573 38 Q N -1.017 118.788 119.800 0.009 0.000 1.261 38 Q HA -0.310 4.031 4.340 0.001 0.000 0.355 38 Q C 1.567 177.550 176.000 -0.028 0.000 0.992 38 Q CA 1.500 57.270 55.803 -0.054 0.000 0.652 38 Q CB -1.482 27.148 28.738 -0.180 0.000 4.564 38 Q HN 0.906 nan 8.270 nan 0.000 0.538 39 S N -0.283 115.402 115.700 -0.025 0.000 2.447 39 S HA 0.005 4.475 4.470 0.001 0.000 0.233 39 S C 1.778 176.418 174.600 0.067 0.000 1.006 39 S CA 1.167 59.367 58.200 -0.000 0.000 0.957 39 S CB -0.206 63.013 63.200 0.032 0.000 0.773 39 S HN 0.700 nan 8.310 nan 0.000 0.507 40 A N 1.441 124.317 122.820 0.094 0.000 2.125 40 A HA 0.073 4.393 4.320 0.001 0.000 0.219 40 A C 1.986 179.663 177.584 0.156 0.000 1.156 40 A CA 1.135 53.280 52.037 0.179 0.000 0.671 40 A CB -0.802 18.247 19.000 0.081 0.000 0.794 40 A HN 0.560 nan 8.150 nan 0.000 0.459 41 I N -0.009 120.608 120.570 0.079 0.000 2.423 41 I HA -0.240 3.931 4.170 0.001 0.000 0.254 41 I C 1.975 178.120 176.117 0.046 0.000 1.151 41 I CA 1.599 62.937 61.300 0.063 0.000 1.421 41 I CB -0.209 37.818 38.000 0.044 0.000 1.079 41 I HN 0.269 nan 8.210 nan 0.000 0.431 42 K N 0.347 120.739 120.400 -0.013 0.000 2.280 42 K HA -0.076 4.244 4.320 0.001 0.000 0.202 42 K C 1.987 178.635 176.600 0.081 0.000 1.047 42 K CA 1.062 57.284 56.287 -0.108 0.000 0.942 42 K CB -0.311 31.865 32.500 -0.540 0.000 0.739 42 K HN 0.458 nan 8.250 nan 0.000 0.457 43 A N 0.929 123.903 122.820 0.256 0.000 2.172 43 A HA -0.040 4.280 4.320 0.001 0.000 0.216 43 A C 1.690 179.353 177.584 0.131 0.000 1.154 43 A CA 0.847 53.045 52.037 0.267 0.000 0.701 43 A CB -0.296 18.835 19.000 0.218 0.000 0.789 43 A HN 0.183 nan 8.150 nan 0.000 0.465 44 L N -0.258 121.021 121.223 0.092 0.000 2.611 44 L HA 0.226 4.567 4.340 0.001 0.000 0.229 44 L C 0.103 177.002 176.870 0.048 0.000 1.137 44 L CA -0.349 54.528 54.840 0.060 0.000 0.901 44 L CB -0.344 41.745 42.059 0.050 0.000 1.098 44 L HN 0.269 nan 8.230 nan 0.000 0.456 45 L N 0.227 121.478 121.223 0.048 0.000 2.452 45 L HA 0.044 4.385 4.340 0.001 0.000 0.267 45 L C 1.574 178.464 176.870 0.033 0.000 1.188 45 L CA 0.079 54.938 54.840 0.032 0.000 0.821 45 L CB 0.745 42.813 42.059 0.016 0.000 1.102 45 L HN 0.072 nan 8.230 nan 0.000 0.470 46 K N 0.883 121.298 120.400 0.025 0.000 2.147 46 K HA -0.155 4.166 4.320 0.001 0.000 0.205 46 K C 0.885 177.499 176.600 0.023 0.000 1.049 46 K CA 1.489 57.789 56.287 0.023 0.000 0.936 46 K CB -0.044 32.467 32.500 0.018 0.000 0.722 46 K HN 0.693 nan 8.250 nan 0.000 0.446 47 D N -0.232 120.182 120.400 0.024 0.000 2.342 47 D HA -0.031 4.610 4.640 0.001 0.000 0.221 47 D C 0.105 176.429 176.300 0.041 0.000 1.101 47 D CA -0.096 53.919 54.000 0.026 0.000 0.837 47 D CB 0.081 40.892 40.800 0.019 0.000 0.938 47 D HN -0.165 nan 8.370 nan 0.000 0.508 48 S N 0.368 116.099 115.700 0.052 0.000 2.558 48 S HA -0.051 4.420 4.470 0.001 0.000 0.288 48 S C 0.904 175.545 174.600 0.069 0.000 1.318 48 S CA -0.258 57.993 58.200 0.084 0.000 1.056 48 S CB 0.771 64.028 63.200 0.096 0.000 0.853 48 S HN 0.003 nan 8.310 nan 0.000 0.505 49 D N 2.454 122.903 120.400 0.082 0.000 2.310 49 D HA -0.045 4.595 4.640 0.001 0.000 0.212 49 D C 1.644 177.959 176.300 0.024 0.000 0.965 49 D CA 1.561 55.588 54.000 0.045 0.000 0.879 49 D CB -0.222 40.602 40.800 0.040 0.000 0.921 49 D HN 0.785 nan 8.370 nan 0.000 0.510 50 T N -2.278 112.294 114.554 0.030 0.000 3.145 50 T HA 0.157 4.508 4.350 0.001 0.000 0.255 50 T C 1.557 176.267 174.700 0.016 0.000 1.039 50 T CA -0.444 61.662 62.100 0.010 0.000 0.928 50 T CB 0.664 69.530 68.868 -0.002 0.000 1.029 50 T HN -0.005 nan 8.240 nan 0.000 0.554 51 R N 2.378 122.892 120.500 0.025 0.000 2.096 51 R HA -0.189 4.152 4.340 0.001 0.000 0.240 51 R C 2.527 178.831 176.300 0.008 0.000 1.139 51 R CA 2.321 58.432 56.100 0.020 0.000 0.952 51 R CB -0.633 29.681 30.300 0.022 0.000 0.854 51 R HN 0.553 nan 8.270 nan 0.000 0.436 52 S N 0.113 115.815 115.700 0.003 0.000 2.399 52 S HA -0.141 4.330 4.470 0.001 0.000 0.231 52 S C 2.047 176.640 174.600 -0.012 0.000 1.022 52 S CA 1.407 59.604 58.200 -0.004 0.000 0.983 52 S CB -0.480 62.717 63.200 -0.004 0.000 0.803 52 S HN 0.422 nan 8.310 nan 0.000 0.480 53 I N 1.214 121.777 120.570 -0.012 0.000 2.286 53 I HA -0.077 4.093 4.170 0.001 0.000 0.245 53 I C 2.421 178.524 176.117 -0.022 0.000 1.104 53 I CA 1.151 62.439 61.300 -0.020 0.000 1.397 53 I CB -0.407 37.582 38.000 -0.019 0.000 1.072 53 I HN 0.269 nan 8.210 nan 0.000 0.417 54 I N 0.855 121.419 120.570 -0.010 0.000 2.226 54 I HA -0.282 3.889 4.170 0.001 0.000 0.245 54 I C 2.414 178.522 176.117 -0.014 0.000 1.100 54 I CA 1.570 62.867 61.300 -0.006 0.000 1.374 54 I CB -0.373 37.633 38.000 0.009 0.000 1.057 54 I HN 0.254 nan 8.210 nan 0.000 0.413 55 E N 0.361 120.554 120.200 -0.013 0.000 2.110 55 E HA -0.280 4.071 4.350 0.001 0.000 0.193 55 E C 1.631 178.213 176.600 -0.031 0.000 0.988 55 E CA 1.529 57.920 56.400 -0.016 0.000 0.804 55 E CB -0.148 29.546 29.700 -0.010 0.000 0.745 55 E HN 0.464 nan 8.360 nan 0.000 0.458 56 D N 0.717 121.092 120.400 -0.041 0.000 2.144 56 D HA -0.119 4.522 4.640 0.001 0.000 0.200 56 D C 1.906 178.143 176.300 -0.104 0.000 0.978 56 D CA 0.797 54.758 54.000 -0.066 0.000 0.833 56 D CB 0.024 40.785 40.800 -0.065 0.000 0.961 56 D HN 0.071 nan 8.370 nan 0.000 0.470 57 L N 0.110 121.276 121.223 -0.095 0.000 2.083 57 L HA -0.111 4.230 4.340 0.001 0.000 0.209 57 L C 2.543 179.362 176.870 -0.086 0.000 1.083 57 L CA 0.689 55.459 54.840 -0.117 0.000 0.752 57 L CB -0.393 41.627 42.059 -0.065 0.000 0.899 57 L HN 0.175 nan 8.230 nan 0.000 0.433 58 I N -0.028 120.513 120.570 -0.048 0.000 2.286 58 I HA -0.288 3.883 4.170 0.001 0.000 0.248 58 I C 2.646 178.745 176.117 -0.030 0.000 1.115 58 I CA 1.085 62.370 61.300 -0.025 0.000 1.392 58 I CB -0.196 37.796 38.000 -0.013 0.000 1.065 58 I HN 0.184 nan 8.210 nan 0.000 0.418 59 K N 1.820 122.193 120.400 -0.045 0.000 2.097 59 K HA -0.156 4.164 4.320 0.001 0.000 0.206 59 K C 1.639 178.209 176.600 -0.049 0.000 1.049 59 K CA 1.550 57.813 56.287 -0.039 0.000 0.933 59 K CB -0.087 32.386 32.500 -0.044 0.000 0.717 59 K HN 0.122 nan 8.250 nan 0.000 0.442 60 K N 0.391 120.723 120.400 -0.114 0.000 2.569 60 K HA 0.000 4.321 4.320 0.001 0.000 0.193 60 K C 0.050 176.641 176.600 -0.014 0.000 1.026 60 K CA 0.452 56.646 56.287 -0.156 0.000 1.093 60 K CB -0.196 31.955 32.500 -0.582 0.000 0.849 60 K HN 0.244 nan 8.250 nan 0.000 0.509 61 N N 0.838 119.541 118.700 0.006 0.000 2.776 61 N HA -0.187 4.553 4.740 0.001 0.000 0.250 61 N C -0.933 174.616 175.510 0.065 0.000 1.112 61 N CA 0.461 53.539 53.050 0.046 0.000 0.733 61 N CB -1.378 37.153 38.487 0.075 0.000 1.097 61 N HN 0.226 nan 8.380 nan 0.000 0.558 62 I N 0.687 121.279 120.570 0.038 0.000 2.365 62 I HA 0.166 4.337 4.170 0.001 0.000 0.291 62 I C 0.625 176.776 176.117 0.057 0.000 1.004 62 I CA -0.966 60.372 61.300 0.063 0.000 1.311 62 I CB 0.843 38.862 38.000 0.033 0.000 1.401 62 I HN 0.072 nan 8.210 nan 0.000 0.491 63 L N 8.561 129.833 121.223 0.082 0.000 2.315 63 L HA 0.320 4.660 4.340 0.001 0.000 0.283 63 L C -0.463 176.430 176.870 0.039 0.000 1.089 63 L CA 0.247 55.121 54.840 0.057 0.000 0.833 63 L CB 0.078 42.176 42.059 0.066 0.000 1.170 63 L HN 0.288 nan 8.230 nan 0.000 0.442 64 I N 6.952 127.535 120.570 0.022 0.000 2.312 64 I HA 0.337 4.507 4.170 0.001 0.000 0.290 64 I C -0.239 175.881 176.117 0.005 0.000 1.008 64 I CA -0.418 60.894 61.300 0.018 0.000 1.226 64 I CB 1.290 39.300 38.000 0.016 0.000 1.371 64 I HN 0.251 nan 8.210 nan 0.000 0.468 65 V N 5.354 125.271 119.914 0.005 0.000 2.540 65 V HA 0.756 4.877 4.120 0.001 0.000 0.302 65 V C 0.469 176.566 176.094 0.005 0.000 1.035 65 V CA -0.592 61.701 62.300 -0.012 0.000 0.873 65 V CB 2.045 33.846 31.823 -0.037 0.000 0.992 65 V HN 0.896 nan 8.190 nan 0.000 0.428 66 G N 1.571 110.368 108.800 -0.004 0.000 2.416 66 G HA2 0.468 4.428 3.960 0.001 0.000 0.329 66 G HA3 0.468 4.428 3.960 0.001 0.000 0.329 66 G C -0.531 174.375 174.900 0.009 0.000 1.173 66 G CA -0.490 44.620 45.100 0.017 0.000 0.929 66 G HN 0.884 nan 8.290 nan 0.000 0.475 67 C N 2.696 122.021 119.300 0.042 0.000 2.482 67 C HA 0.353 4.814 4.460 0.001 0.000 0.378 67 C C 1.877 176.892 174.990 0.042 0.000 1.284 67 C CA -0.371 58.668 59.018 0.035 0.000 1.826 67 C CB 0.346 28.133 27.740 0.079 0.000 2.473 67 C HN 0.977 nan 8.230 nan 0.000 0.562 68 E N 4.096 124.312 120.200 0.026 0.000 2.077 68 E HA -0.159 4.192 4.350 0.001 0.000 0.193 68 E C 1.683 178.320 176.600 0.061 0.000 0.989 68 E CA 2.065 58.501 56.400 0.060 0.000 0.800 68 E CB -0.112 29.614 29.700 0.043 0.000 0.746 68 E HN 0.832 nan 8.360 nan 0.000 0.452 69 N N -0.079 118.645 118.700 0.039 0.000 2.104 69 N HA -0.114 4.627 4.740 0.001 0.000 0.190 69 N C 1.853 177.389 175.510 0.043 0.000 1.024 69 N CA 1.548 54.619 53.050 0.035 0.000 0.853 69 N CB -0.405 38.098 38.487 0.028 0.000 1.008 69 N HN 0.123 nan 8.380 nan 0.000 0.424 70 S N 1.047 116.782 115.700 0.058 0.000 2.387 70 S HA 0.081 4.551 4.470 0.001 0.000 0.226 70 S C 2.135 176.759 174.600 0.040 0.000 1.026 70 S CA 0.351 58.585 58.200 0.056 0.000 0.972 70 S CB -0.045 63.206 63.200 0.085 0.000 0.814 70 S HN 0.256 nan 8.310 nan 0.000 0.477 71 I N 1.452 122.057 120.570 0.057 0.000 2.208 71 I HA -0.244 3.927 4.170 0.001 0.000 0.245 71 I C 2.675 178.809 176.117 0.027 0.000 1.097 71 I CA 1.308 62.645 61.300 0.060 0.000 1.363 71 I CB -0.269 37.814 38.000 0.138 0.000 1.051 71 I HN 0.208 nan 8.210 nan 0.000 0.413 72 R N 0.518 121.035 120.500 0.029 0.000 2.075 72 R HA -0.131 4.210 4.340 0.001 0.000 0.232 72 R C 2.515 178.811 176.300 -0.006 0.000 1.126 72 R CA 1.837 57.938 56.100 0.001 0.000 0.963 72 R CB -0.474 29.831 30.300 0.008 0.000 0.858 72 R HN 0.452 nan 8.270 nan 0.000 0.435 73 S N 0.518 116.219 115.700 0.002 0.000 2.447 73 S HA -0.074 4.397 4.470 0.001 0.000 0.233 73 S C 1.616 176.206 174.600 -0.016 0.000 1.006 73 S CA 0.690 58.888 58.200 -0.004 0.000 0.957 73 S CB 0.113 63.316 63.200 0.005 0.000 0.773 73 S HN 0.194 nan 8.310 nan 0.000 0.507 74 Q N 1.184 120.972 119.800 -0.020 0.000 2.320 74 Q HA 0.231 4.572 4.340 0.001 0.000 0.201 74 Q C -0.352 175.623 176.000 -0.042 0.000 0.910 74 Q CA -0.110 55.670 55.803 -0.039 0.000 0.946 74 Q CB -0.276 28.432 28.738 -0.050 0.000 1.062 74 Q HN 0.544 nan 8.270 nan 0.000 0.503 75 N N 0.737 119.416 118.700 -0.035 0.000 2.714 75 N HA -0.197 4.544 4.740 0.001 0.000 0.253 75 N C -0.833 174.650 175.510 -0.046 0.000 1.024 75 N CA 0.716 53.742 53.050 -0.040 0.000 0.726 75 N CB -1.519 36.944 38.487 -0.038 0.000 0.908 75 N HN 0.299 nan 8.380 nan 0.000 0.542 76 L N -0.750 120.447 121.223 -0.043 0.000 2.334 76 L HA 0.573 4.913 4.340 0.001 0.000 0.270 76 L C 0.835 177.664 176.870 -0.069 0.000 1.018 76 L CA -0.708 54.109 54.840 -0.039 0.000 0.811 76 L CB 1.889 43.941 42.059 -0.012 0.000 1.271 76 L HN 0.091 nan 8.230 nan 0.000 0.443 77 S N -1.385 114.278 115.700 -0.062 0.000 2.501 77 S HA 0.322 4.792 4.470 0.001 0.000 0.301 77 S C 0.740 175.326 174.600 -0.023 0.000 1.096 77 S CA -0.629 57.500 58.200 -0.118 0.000 1.063 77 S CB 0.775 63.927 63.200 -0.080 0.000 1.042 77 S HN 0.595 nan 8.310 nan 0.000 0.494 78 H N 2.945 122.012 119.070 -0.006 0.000 2.457 78 H HA -0.037 4.520 4.556 0.001 0.000 0.297 78 H C 1.015 176.341 175.328 -0.003 0.000 1.092 78 H CA 1.482 57.528 56.048 -0.004 0.000 1.309 78 H CB -0.305 29.455 29.762 -0.004 0.000 1.382 78 H HN 0.641 nan 8.280 nan 0.000 0.535 79 D N 0.476 120.930 120.400 0.091 0.000 2.219 79 D HA -0.099 4.542 4.640 0.001 0.000 0.205 79 D C 1.781 178.103 176.300 0.037 0.000 0.970 79 D CA 0.789 54.819 54.000 0.050 0.000 0.851 79 D CB -0.075 40.736 40.800 0.019 0.000 0.943 79 D HN 0.530 nan 8.370 nan 0.000 0.488 80 Q N -0.384 119.437 119.800 0.035 0.000 2.425 80 Q HA 0.156 4.496 4.340 0.001 0.000 0.204 80 Q C 0.324 176.343 176.000 0.032 0.000 0.933 80 Q CA 0.122 55.939 55.803 0.024 0.000 0.939 80 Q CB 0.585 29.329 28.738 0.009 0.000 1.044 80 Q HN 0.291 nan 8.270 nan 0.000 0.513 81 L N 0.857 122.109 121.223 0.049 0.000 2.421 81 L HA 0.299 4.640 4.340 0.001 0.000 0.263 81 L C 0.365 177.253 176.870 0.031 0.000 1.122 81 L CA -0.892 53.975 54.840 0.044 0.000 0.804 81 L CB 0.777 42.869 42.059 0.055 0.000 1.150 81 L HN 0.068 nan 8.230 nan 0.000 0.457 82 I N 2.287 122.873 120.570 0.026 0.000 2.752 82 I HA -0.001 4.170 4.170 0.001 0.000 0.289 82 I C -1.932 174.193 176.117 0.014 0.000 1.197 82 I CA -1.215 60.096 61.300 0.019 0.000 1.432 82 I CB 0.205 38.216 38.000 0.019 0.000 1.359 82 I HN 0.290 nan 8.210 nan 0.000 0.571 83 P HA 0.097 nan 4.420 nan 0.000 0.268 83 P C 0.621 177.923 177.300 0.003 0.000 1.204 83 P CA 0.415 63.519 63.100 0.007 0.000 0.768 83 P CB 0.756 32.461 31.700 0.008 0.000 0.842 84 G N 2.226 111.025 108.800 -0.001 0.000 2.176 84 G HA2 -0.175 3.785 3.960 0.001 0.000 0.232 84 G HA3 -0.175 3.785 3.960 0.001 0.000 0.232 84 G C 0.057 174.953 174.900 -0.007 0.000 0.986 84 G CA -0.611 44.487 45.100 -0.003 0.000 0.643 84 G HN 0.425 nan 8.290 nan 0.000 0.522 85 I N 0.880 121.444 120.570 -0.010 0.000 2.395 85 I HA 0.416 4.586 4.170 0.001 0.000 0.289 85 I C 0.572 176.669 176.117 -0.035 0.000 1.023 85 I CA -0.638 60.654 61.300 -0.015 0.000 1.350 85 I CB 1.320 39.314 38.000 -0.010 0.000 1.409 85 I HN -0.043 nan 8.210 nan 0.000 0.507 86 K N 5.965 126.345 120.400 -0.035 0.000 2.098 86 K HA 0.647 4.967 4.320 0.001 0.000 0.261 86 K C -0.502 176.057 176.600 -0.068 0.000 0.987 86 K CA -0.286 55.969 56.287 -0.052 0.000 0.916 86 K CB 1.277 33.751 32.500 -0.043 0.000 1.039 86 K HN 0.386 nan 8.250 nan 0.000 0.455 87 I N 1.533 122.047 120.570 -0.094 0.000 2.608 87 I HA 0.426 4.596 4.170 0.001 0.000 0.295 87 I C -0.737 175.328 176.117 -0.087 0.000 1.049 87 I CA -1.310 59.927 61.300 -0.105 0.000 1.063 87 I CB 1.998 39.882 38.000 -0.193 0.000 1.248 87 I HN 0.281 nan 8.210 nan 0.000 0.424 88 V N 0.399 120.271 119.914 -0.070 0.000 2.960 88 V HA 0.463 4.584 4.120 0.001 0.000 0.315 88 V C 0.850 176.913 176.094 -0.051 0.000 1.087 88 V CA -0.185 62.075 62.300 -0.067 0.000 0.982 88 V CB 1.273 33.048 31.823 -0.080 0.000 1.039 88 V HN 0.927 nan 8.190 nan 0.000 0.437 89 T N -0.982 113.545 114.554 -0.046 0.000 2.759 89 T HA -0.054 4.297 4.350 0.001 0.000 0.269 89 T C 0.917 175.599 174.700 -0.030 0.000 1.042 89 T CA 1.600 63.682 62.100 -0.030 0.000 1.140 89 T CB -0.210 68.640 68.868 -0.029 0.000 0.864 89 T HN 1.318 nan 8.240 nan 0.000 0.455 90 S N -0.497 115.172 115.700 -0.052 0.000 2.619 90 S HA 0.603 5.073 4.470 0.001 0.000 0.280 90 S C 1.107 175.644 174.600 -0.105 0.000 1.150 90 S CA -0.232 57.929 58.200 -0.064 0.000 0.978 90 S CB 1.337 64.497 63.200 -0.067 0.000 1.041 90 S HN 0.375 nan 8.310 nan 0.000 0.485 91 G N 2.510 111.235 108.800 -0.125 0.000 2.402 91 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 91 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 91 G C 1.456 176.160 174.900 -0.326 0.000 1.162 91 G CA 1.306 46.283 45.100 -0.205 0.000 0.777 91 G HN 1.214 nan 8.290 nan 0.000 0.539 92 V N -0.580 119.111 119.914 -0.372 0.000 2.515 92 V HA 0.112 4.232 4.120 0.001 0.000 0.250 92 V C 2.716 178.687 176.094 -0.205 0.000 1.058 92 V CA 1.874 63.983 62.300 -0.319 0.000 1.064 92 V CB -1.183 30.502 31.823 -0.231 0.000 0.675 92 V HN 0.262 nan 8.190 nan 0.000 0.461 93 G N 0.263 108.967 108.800 -0.159 0.000 2.408 93 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 93 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 93 G C 1.470 176.284 174.900 -0.143 0.000 1.150 93 G CA 1.003 46.026 45.100 -0.127 0.000 0.776 93 G HN 0.612 nan 8.290 nan 0.000 0.542 94 E N 0.703 120.809 120.200 -0.157 0.000 2.047 94 E HA -0.055 4.296 4.350 0.001 0.000 0.191 94 E C 2.395 178.875 176.600 -0.200 0.000 0.987 94 E CA 0.780 57.076 56.400 -0.174 0.000 0.799 94 E CB -0.397 29.205 29.700 -0.164 0.000 0.752 94 E HN 0.478 nan 8.360 nan 0.000 0.449 95 I N -0.247 120.201 120.570 -0.203 0.000 2.163 95 I HA -0.274 3.897 4.170 0.001 0.000 0.243 95 I C 2.241 178.215 176.117 -0.238 0.000 1.085 95 I CA 0.951 62.121 61.300 -0.217 0.000 1.347 95 I CB -0.238 37.617 38.000 -0.241 0.000 1.044 95 I HN 0.071 nan 8.210 nan 0.000 0.408 96 V N 0.586 120.370 119.914 -0.217 0.000 2.307 96 V HA -0.247 3.874 4.120 0.001 0.000 0.245 96 V C 2.562 178.575 176.094 -0.134 0.000 1.045 96 V CA 1.771 63.963 62.300 -0.179 0.000 1.024 96 V CB -0.691 31.046 31.823 -0.143 0.000 0.651 96 V HN 0.347 nan 8.190 nan 0.000 0.449 97 R N -0.080 120.339 120.500 -0.136 0.000 2.081 97 R HA -0.132 4.208 4.340 0.001 0.000 0.235 97 R C 2.454 178.673 176.300 -0.135 0.000 1.131 97 R CA 1.163 57.193 56.100 -0.118 0.000 0.960 97 R CB -0.281 29.945 30.300 -0.124 0.000 0.856 97 R HN 0.365 nan 8.270 nan 0.000 0.436 98 K N 0.955 121.221 120.400 -0.223 0.000 2.057 98 K HA -0.168 4.153 4.320 0.001 0.000 0.207 98 K C 2.033 178.615 176.600 -0.031 0.000 1.049 98 K CA 1.423 57.505 56.287 -0.343 0.000 0.931 98 K CB -0.278 31.868 32.500 -0.591 0.000 0.714 98 K HN 0.372 nan 8.250 nan 0.000 0.440 99 Q N 0.512 120.306 119.800 -0.010 0.000 2.124 99 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 99 Q C 2.088 178.132 176.000 0.075 0.000 0.977 99 Q CA 1.867 57.712 55.803 0.070 0.000 0.850 99 Q CB -0.165 28.561 28.738 -0.020 0.000 0.901 99 Q HN 0.441 nan 8.270 nan 0.000 0.429 100 S N 0.232 115.946 115.700 0.023 0.000 2.447 100 S HA -0.118 4.352 4.470 0.001 0.000 0.233 100 S C 1.333 175.973 174.600 0.066 0.000 1.006 100 S CA 0.857 59.074 58.200 0.029 0.000 0.957 100 S CB -0.027 63.171 63.200 -0.003 0.000 0.773 100 S HN 0.315 nan 8.310 nan 0.000 0.507 101 E N 0.633 120.900 120.200 0.112 0.000 2.489 101 E HA 0.304 4.655 4.350 0.001 0.000 0.193 101 E C 1.118 177.879 176.600 0.269 0.000 1.057 101 E CA 0.215 56.725 56.400 0.183 0.000 0.866 101 E CB 0.014 29.834 29.700 0.200 0.000 0.916 101 E HN 0.723 nan 8.360 nan 0.000 0.500 102 G N 0.721 109.661 108.800 0.234 0.000 2.163 102 G HA2 -0.205 3.756 3.960 0.001 0.000 0.213 102 G HA3 -0.205 3.756 3.960 0.001 0.000 0.213 102 G C -0.447 174.554 174.900 0.167 0.000 0.991 102 G CA -0.497 44.698 45.100 0.158 0.000 0.653 102 G HN 0.105 nan 8.290 nan 0.000 0.518 103 W N 0.822 122.134 121.300 0.019 0.000 2.238 103 W HA 0.688 5.348 4.660 0.001 0.000 0.321 103 W C 0.967 177.519 176.519 0.055 0.000 1.293 103 W CA -0.905 56.460 57.345 0.033 0.000 1.204 103 W CB 0.366 29.845 29.460 0.031 0.000 1.167 103 W HN 0.081 nan 8.180 nan 0.000 0.553 104 I N 4.409 125.111 120.570 0.220 0.000 2.416 104 I HA -0.040 4.131 4.170 0.001 0.000 0.288 104 I C -0.089 176.191 176.117 0.271 0.000 1.051 104 I CA -0.835 60.577 61.300 0.187 0.000 1.375 104 I CB 0.151 38.206 38.000 0.092 0.000 1.407 104 I HN 0.245 nan 8.210 nan 0.000 0.516 105 Y N 8.023 128.384 120.300 0.102 0.000 2.335 105 Y HA 0.499 5.050 4.550 0.001 0.000 0.331 105 Y C -0.995 174.948 175.900 0.071 0.000 1.094 105 Y CA -1.045 57.108 58.100 0.089 0.000 1.253 105 Y CB 1.042 39.543 38.460 0.068 0.000 1.203 105 Y HN 0.425 nan 8.280 nan 0.000 0.508 106 L N 6.368 127.533 121.223 -0.096 0.000 2.446 106 L HA 0.763 5.103 4.340 0.001 0.000 0.268 106 L C -1.299 175.386 176.870 -0.308 0.000 0.975 106 L CA -0.603 54.092 54.840 -0.241 0.000 0.848 106 L CB 1.180 43.216 42.059 -0.039 0.000 1.225 106 L HN 0.743 nan 8.230 nan 0.000 0.410 107 A N 6.299 128.834 122.820 -0.476 0.000 2.276 107 A HA 0.760 5.081 4.320 0.001 0.000 0.300 107 A C -0.752 176.774 177.584 -0.097 0.000 1.235 107 A CA -0.342 51.550 52.037 -0.243 0.000 0.867 107 A CB 0.191 19.031 19.000 -0.266 0.000 1.137 107 A HN 0.769 nan 8.150 nan 0.000 0.527 108 L N 0.000 121.210 121.223 -0.021 0.000 2.949 108 L HA 0.000 4.341 4.340 0.001 0.000 0.249 108 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 108 L CB 0.000 42.059 42.059 0.000 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502