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 1ibl_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 K N 1.890 122.286 120.400 -0.007 0.000 2.441 3 K HA 0.017 4.337 4.320 -0.000 0.000 0.273 3 K C 0.569 177.180 176.600 0.019 0.000 1.090 3 K CA 0.103 56.385 56.287 -0.009 0.000 1.158 3 K CB 0.459 32.950 32.500 -0.015 0.000 0.847 3 K HN 0.323 nan 8.250 nan 0.000 0.483 4 K N 2.335 122.758 120.400 0.038 0.000 2.485 4 K HA -0.003 4.317 4.320 -0.000 0.000 0.277 4 K C -0.882 175.783 176.600 0.107 0.000 0.990 4 K CA 0.116 56.446 56.287 0.072 0.000 0.994 4 K CB 0.640 33.206 32.500 0.110 0.000 0.906 4 K HN 0.264 nan 8.250 nan 0.000 0.488 5 V N 5.971 125.906 119.914 0.036 0.000 2.531 5 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 5 V C -0.371 175.667 176.094 -0.093 0.000 1.034 5 V CA -0.867 61.430 62.300 -0.004 0.000 0.865 5 V CB 1.147 32.965 31.823 -0.009 0.000 0.995 5 V HN 0.679 nan 8.190 nan 0.000 0.424 6 L N 2.768 123.870 121.223 -0.203 0.000 2.309 6 L HA 0.798 5.138 4.340 -0.000 0.000 0.261 6 L C -0.174 176.555 176.870 -0.235 0.000 1.021 6 L CA -0.487 54.191 54.840 -0.269 0.000 0.823 6 L CB 2.783 44.539 42.059 -0.505 0.000 1.366 6 L HN 0.555 nan 8.230 nan 0.000 0.423 7 T N 0.112 114.557 114.554 -0.182 0.000 2.863 7 T HA 0.807 5.157 4.350 -0.000 0.000 0.285 7 T C -0.220 174.400 174.700 -0.133 0.000 1.009 7 T CA -0.532 61.482 62.100 -0.143 0.000 0.989 7 T CB 2.112 70.925 68.868 -0.092 0.000 1.004 7 T HN 0.906 nan 8.240 nan 0.000 0.455 8 G N 0.515 109.240 108.800 -0.126 0.000 2.488 8 G HA2 0.542 4.502 3.960 -0.000 0.000 0.301 8 G HA3 0.542 4.502 3.960 -0.000 0.000 0.301 8 G C -1.714 173.126 174.900 -0.101 0.000 1.339 8 G CA -0.546 44.492 45.100 -0.103 0.000 0.803 8 G HN 0.693 nan 8.290 nan 0.000 0.482 9 V N -0.031 119.826 119.914 -0.095 0.000 2.617 9 V HA 0.483 4.602 4.120 -0.000 0.000 0.298 9 V C 0.362 176.391 176.094 -0.109 0.000 1.048 9 V CA -0.681 61.565 62.300 -0.089 0.000 0.964 9 V CB 1.693 33.468 31.823 -0.079 0.000 1.004 9 V HN 0.556 nan 8.190 nan 0.000 0.466 10 V N 5.113 124.977 119.914 -0.083 0.000 2.405 10 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 10 V C 0.686 176.734 176.094 -0.075 0.000 1.048 10 V CA 0.213 62.469 62.300 -0.073 0.000 0.966 10 V CB 1.328 33.134 31.823 -0.028 0.000 1.015 10 V HN 0.803 nan 8.190 nan 0.000 0.477 11 V N 2.032 121.873 119.914 -0.122 0.000 3.043 11 V HA 0.617 4.737 4.120 -0.000 0.000 0.357 11 V C 0.209 176.281 176.094 -0.037 0.000 1.372 11 V CA 0.183 62.409 62.300 -0.125 0.000 1.214 11 V CB 0.278 31.862 31.823 -0.399 0.000 1.224 11 V HN 0.757 nan 8.190 nan 0.000 0.507 12 S N 0.288 115.981 115.700 -0.012 0.000 2.551 12 S HA 0.271 4.741 4.470 -0.000 0.000 0.325 12 S C -0.928 173.689 174.600 0.027 0.000 0.963 12 S CA -0.013 58.200 58.200 0.021 0.000 0.876 12 S CB 1.480 64.698 63.200 0.029 0.000 1.132 12 S HN 0.508 nan 8.310 nan 0.000 0.458 13 D N 3.144 123.564 120.400 0.034 0.000 2.479 13 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 13 D C 1.023 177.345 176.300 0.036 0.000 1.177 13 D CA -0.041 53.982 54.000 0.039 0.000 0.830 13 D CB 0.371 41.194 40.800 0.039 0.000 1.014 13 D HN 0.624 nan 8.370 nan 0.000 0.503 14 K N -0.431 119.990 120.400 0.035 0.000 2.519 14 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 14 K C 0.828 177.448 176.600 0.034 0.000 1.041 14 K CA 0.634 56.941 56.287 0.033 0.000 0.954 14 K CB 0.161 32.682 32.500 0.034 0.000 0.774 14 K HN 0.239 nan 8.250 nan 0.000 0.480 15 M N 0.583 120.207 119.600 0.039 0.000 2.705 15 M HA 0.165 4.645 4.480 -0.000 0.000 0.311 15 M C -0.393 175.934 176.300 0.045 0.000 1.214 15 M CA -0.766 54.559 55.300 0.043 0.000 0.920 15 M CB 1.877 34.508 32.600 0.050 0.000 1.687 15 M HN -0.088 nan 8.290 nan 0.000 0.481 16 Q N 1.238 121.066 119.800 0.047 0.000 2.296 16 Q HA 0.197 4.537 4.340 -0.000 0.000 0.262 16 Q C -0.496 175.545 176.000 0.068 0.000 0.981 16 Q CA -0.181 55.651 55.803 0.048 0.000 0.905 16 Q CB 0.445 29.210 28.738 0.045 0.000 1.186 16 Q HN 0.543 nan 8.270 nan 0.000 0.399 17 K N 0.206 120.638 120.400 0.053 0.000 2.960 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.259 17 K C -0.727 175.925 176.600 0.086 0.000 1.025 17 K CA 0.934 57.248 56.287 0.045 0.000 0.756 17 K CB -1.582 30.977 32.500 0.098 0.000 1.221 17 K HN 0.679 nan 8.250 nan 0.000 0.483 18 T N -0.164 114.442 114.554 0.086 0.000 2.952 18 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 18 T C -0.585 174.161 174.700 0.076 0.000 1.064 18 T CA -0.695 61.468 62.100 0.105 0.000 1.008 18 T CB 2.448 71.383 68.868 0.112 0.000 1.078 18 T HN 0.146 nan 8.240 nan 0.000 0.459 19 V N -0.243 119.714 119.914 0.071 0.000 2.638 19 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 19 V C -0.149 175.959 176.094 0.023 0.000 1.052 19 V CA -0.852 61.474 62.300 0.044 0.000 0.885 19 V CB 1.650 33.497 31.823 0.040 0.000 0.999 19 V HN 0.837 nan 8.190 nan 0.000 0.424 20 T N 4.187 118.742 114.554 0.003 0.000 2.761 20 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 20 T C -0.046 174.614 174.700 -0.066 0.000 0.934 20 T CA -0.037 62.050 62.100 -0.022 0.000 1.091 20 T CB 0.939 69.785 68.868 -0.036 0.000 0.896 20 T HN 0.689 nan 8.240 nan 0.000 0.515 21 V N 5.460 125.342 119.914 -0.053 0.000 2.357 21 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 21 V C -0.079 175.973 176.094 -0.071 0.000 1.018 21 V CA -0.957 61.294 62.300 -0.082 0.000 0.841 21 V CB 1.331 33.097 31.823 -0.096 0.000 0.991 21 V HN 0.647 nan 8.190 nan 0.000 0.437 22 L N 7.467 128.605 121.223 -0.141 0.000 2.315 22 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 22 L C -0.224 176.610 176.870 -0.060 0.000 1.089 22 L CA 0.488 55.245 54.840 -0.138 0.000 0.833 22 L CB 1.147 43.047 42.059 -0.265 0.000 1.170 22 L HN 0.450 nan 8.230 nan 0.000 0.442 23 V N 5.374 125.301 119.914 0.021 0.000 2.384 23 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 23 V C 0.158 176.276 176.094 0.039 0.000 1.020 23 V CA -0.750 61.563 62.300 0.021 0.000 0.850 23 V CB 1.337 33.185 31.823 0.042 0.000 0.987 23 V HN 0.753 nan 8.190 nan 0.000 0.436 24 E N 3.964 124.172 120.200 0.013 0.000 2.313 24 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 24 E C -0.213 176.416 176.600 0.047 0.000 1.038 24 E CA -0.547 55.870 56.400 0.029 0.000 0.863 24 E CB 1.192 30.899 29.700 0.012 0.000 1.060 24 E HN 0.629 nan 8.360 nan 0.000 0.402 25 R N 2.441 122.989 120.500 0.079 0.000 2.744 25 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 25 R C -1.415 174.960 176.300 0.126 0.000 0.977 25 R CA -0.564 55.612 56.100 0.126 0.000 0.906 25 R CB 1.544 31.959 30.300 0.192 0.000 1.197 25 R HN 0.554 nan 8.270 nan 0.000 0.463 26 Q N 2.958 122.852 119.800 0.156 0.000 2.359 26 Q HA 0.563 4.903 4.340 -0.000 0.000 0.274 26 Q C -1.839 174.282 176.000 0.201 0.000 1.074 26 Q CA -0.775 55.066 55.803 0.063 0.000 0.810 26 Q CB 1.869 30.622 28.738 0.025 0.000 1.342 26 Q HN 0.544 nan 8.270 nan 0.000 0.427 27 F N -0.064 119.899 119.950 0.021 0.000 2.829 27 F HA 0.551 5.078 4.527 -0.000 0.000 0.319 27 F C -3.103 172.717 175.800 0.032 0.000 1.153 27 F CA -1.903 56.108 58.000 0.018 0.000 0.912 27 F CB 0.545 39.548 39.000 0.005 0.000 1.292 27 F HN 0.272 nan 8.300 nan 0.000 0.447 28 P HA 0.068 nan 4.420 nan 0.000 0.280 28 P C -0.869 176.646 177.300 0.358 0.000 1.244 28 P CA 0.261 63.504 63.100 0.238 0.000 0.784 28 P CB 0.797 32.605 31.700 0.180 0.000 0.913 29 H N 6.684 125.852 119.070 0.163 0.000 2.975 29 H HA 0.048 4.604 4.556 -0.000 0.000 0.303 29 H C -0.986 174.403 175.328 0.101 0.000 1.023 29 H CA -1.228 54.918 56.048 0.164 0.000 1.473 29 H CB 0.732 30.552 29.762 0.096 0.000 1.498 29 H HN 0.309 nan 8.280 nan 0.000 0.549 30 P HA -0.221 nan 4.420 nan 0.000 0.218 30 P C 1.123 178.445 177.300 0.037 0.000 1.147 30 P CA 1.096 64.158 63.100 -0.063 0.000 0.827 30 P CB 0.542 32.135 31.700 -0.177 0.000 0.778 31 L N -3.515 117.821 121.223 0.189 0.000 2.806 31 L HA 0.260 4.600 4.340 -0.000 0.000 0.242 31 L C 2.028 178.973 176.870 0.124 0.000 1.068 31 L CA 0.544 55.402 54.840 0.030 0.000 0.923 31 L CB -0.521 41.383 42.059 -0.259 0.000 1.364 31 L HN -0.231 nan 8.230 nan 0.000 0.511 32 Y N -0.291 120.120 120.300 0.186 0.000 2.461 32 Y HA 0.360 4.910 4.550 -0.000 0.000 0.277 32 Y C 1.908 177.803 175.900 -0.008 0.000 1.182 32 Y CA -0.013 58.032 58.100 -0.092 0.000 1.276 32 Y CB 0.334 38.529 38.460 -0.441 0.000 1.087 32 Y HN 0.362 nan 8.280 nan 0.000 0.519 33 G N 1.626 110.569 108.800 0.237 0.000 4.825 33 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.224 33 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.224 33 G C 0.522 175.504 174.900 0.136 0.000 1.356 33 G CA 0.523 45.721 45.100 0.163 0.000 0.966 33 G HN 0.458 nan 8.290 nan 0.000 0.690 34 K N 1.435 121.892 120.400 0.096 0.000 2.579 34 K HA 0.203 4.523 4.320 -0.000 0.000 0.277 34 K C 0.137 176.763 176.600 0.044 0.000 0.985 34 K CA 0.493 56.812 56.287 0.052 0.000 1.088 34 K CB 0.419 32.932 32.500 0.022 0.000 0.836 34 K HN 0.659 nan 8.250 nan 0.000 0.487 35 V N 6.903 126.819 119.914 0.004 0.000 2.397 35 V HA 0.097 4.217 4.120 -0.000 0.000 0.262 35 V C 0.635 176.652 176.094 -0.128 0.000 1.047 35 V CA -0.176 62.095 62.300 -0.047 0.000 1.003 35 V CB -0.934 30.871 31.823 -0.029 0.000 1.037 35 V HN 0.733 nan 8.190 nan 0.000 0.480 36 I N 2.669 123.074 120.570 -0.275 0.000 2.677 36 I HA 0.620 4.790 4.170 -0.000 0.000 0.305 36 I C -0.135 175.697 176.117 -0.474 0.000 0.988 36 I CA -0.694 60.413 61.300 -0.322 0.000 1.260 36 I CB 1.247 39.071 38.000 -0.293 0.000 1.410 36 I HN 0.500 nan 8.210 nan 0.000 0.523 37 K N 4.714 124.953 120.400 -0.268 0.000 2.413 37 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 37 K C -1.147 175.398 176.600 -0.091 0.000 0.946 37 K CA -0.661 55.518 56.287 -0.180 0.000 0.823 37 K CB 1.745 34.197 32.500 -0.081 0.000 1.109 37 K HN 0.786 nan 8.250 nan 0.000 0.427 38 R N 0.853 121.341 120.500 -0.019 0.000 2.902 38 R HA 0.501 4.841 4.340 -0.000 0.000 0.258 38 R C -1.167 175.187 176.300 0.089 0.000 1.071 38 R CA -0.281 55.862 56.100 0.073 0.000 1.024 38 R CB 1.877 32.285 30.300 0.181 0.000 1.184 38 R HN 0.865 nan 8.270 nan 0.000 0.492 39 S N 0.010 115.761 115.700 0.085 0.000 2.607 39 S HA 0.677 5.147 4.470 -0.000 0.000 0.273 39 S C -1.488 173.147 174.600 0.057 0.000 1.148 39 S CA -0.983 57.260 58.200 0.072 0.000 0.833 39 S CB 2.090 65.321 63.200 0.050 0.000 1.130 39 S HN 0.551 nan 8.310 nan 0.000 0.470 40 K N 0.339 120.765 120.400 0.043 0.000 2.542 40 K HA 0.414 4.734 4.320 -0.000 0.000 0.259 40 K C -1.871 174.666 176.600 -0.104 0.000 0.932 40 K CA -0.632 55.626 56.287 -0.049 0.000 0.820 40 K CB 1.717 34.157 32.500 -0.099 0.000 1.345 40 K HN 0.700 nan 8.250 nan 0.000 0.432 41 K N 3.015 123.299 120.400 -0.193 0.000 2.227 41 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 41 K C -1.250 175.159 176.600 -0.317 0.000 1.041 41 K CA -0.556 55.628 56.287 -0.171 0.000 0.905 41 K CB 0.761 33.188 32.500 -0.121 0.000 1.068 41 K HN 0.352 nan 8.250 nan 0.000 0.470 42 Y N 1.876 122.113 120.300 -0.106 0.000 2.409 42 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 42 Y C 0.020 175.893 175.900 -0.044 0.000 1.033 42 Y CA -0.948 57.100 58.100 -0.087 0.000 1.094 42 Y CB 1.261 39.557 38.460 -0.273 0.000 1.210 42 Y HN 0.254 nan 8.280 nan 0.000 0.456 43 L N 3.818 125.132 121.223 0.151 0.000 2.264 43 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 43 L C 0.091 177.069 176.870 0.180 0.000 1.039 43 L CA -0.632 54.280 54.840 0.120 0.000 0.829 43 L CB 0.554 42.672 42.059 0.098 0.000 1.211 43 L HN 0.727 nan 8.230 nan 0.000 0.427 44 A N 2.026 124.932 122.820 0.142 0.000 2.281 44 A HA 0.469 4.789 4.320 -0.000 0.000 0.329 44 A C -0.863 176.836 177.584 0.191 0.000 1.122 44 A CA -0.501 51.645 52.037 0.182 0.000 0.850 44 A CB 0.652 19.709 19.000 0.096 0.000 1.207 44 A HN 0.711 nan 8.150 nan 0.000 0.495 45 H N 0.499 119.628 119.070 0.099 0.000 2.668 45 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 45 H C -1.199 174.192 175.328 0.104 0.000 1.074 45 H CA -0.143 55.957 56.048 0.087 0.000 1.406 45 H CB 0.789 30.596 29.762 0.074 0.000 1.442 45 H HN 0.495 nan 8.280 nan 0.000 0.482 46 D N 6.691 126.958 120.400 -0.222 0.000 2.456 46 D HA 0.219 4.859 4.640 -0.000 0.000 0.287 46 D C -1.957 174.172 176.300 -0.285 0.000 1.186 46 D CA -2.473 51.452 54.000 -0.125 0.000 0.916 46 D CB 0.953 41.811 40.800 0.097 0.000 1.029 46 D HN 0.366 nan 8.370 nan 0.000 0.498 47 P HA -0.155 nan 4.420 nan 0.000 0.218 47 P C 0.035 177.265 177.300 -0.117 0.000 1.154 47 P CA 1.347 64.257 63.100 -0.316 0.000 0.872 47 P CB 0.249 31.829 31.700 -0.200 0.000 0.790 48 E N -0.823 119.314 120.200 -0.104 0.000 2.499 48 E HA 0.056 4.406 4.350 -0.000 0.000 0.207 48 E C -0.340 176.208 176.600 -0.086 0.000 1.034 48 E CA -0.303 56.050 56.400 -0.080 0.000 1.098 48 E CB -0.329 29.321 29.700 -0.085 0.000 1.148 48 E HN 0.089 nan 8.360 nan 0.000 0.447 49 E N 1.279 121.440 120.200 -0.065 0.000 2.038 49 E HA -0.285 4.065 4.350 -0.000 0.000 0.181 49 E C 0.763 177.304 176.600 -0.098 0.000 1.383 49 E CA 0.773 57.146 56.400 -0.046 0.000 0.677 49 E CB -0.678 29.007 29.700 -0.024 0.000 1.051 49 E HN 0.437 nan 8.360 nan 0.000 0.317 50 K N -0.486 119.795 120.400 -0.199 0.000 2.166 50 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 50 K C 0.330 176.667 176.600 -0.438 0.000 1.052 50 K CA 0.498 56.551 56.287 -0.391 0.000 0.969 50 K CB 0.296 32.405 32.500 -0.652 0.000 0.761 50 K HN 0.101 nan 8.250 nan 0.000 0.459 51 Y N 1.614 121.898 120.300 -0.026 0.000 2.301 51 Y HA 0.266 4.816 4.550 -0.000 0.000 0.325 51 Y C 0.101 175.991 175.900 -0.017 0.000 1.203 51 Y CA -0.490 57.597 58.100 -0.021 0.000 1.255 51 Y CB 1.216 39.662 38.460 -0.023 0.000 1.232 51 Y HN -0.172 nan 8.280 nan 0.000 0.501 52 K N 1.307 121.790 120.400 0.137 0.000 2.349 52 K HA 0.546 4.866 4.320 -0.000 0.000 0.243 52 K C -1.425 175.213 176.600 0.063 0.000 1.058 52 K CA -1.223 55.107 56.287 0.072 0.000 0.871 52 K CB 1.218 33.740 32.500 0.037 0.000 1.337 52 K HN 0.267 nan 8.250 nan 0.000 0.469 53 L N 0.958 122.204 121.223 0.039 0.000 2.483 53 L HA 0.121 4.461 4.340 -0.000 0.000 0.275 53 L C 1.449 178.333 176.870 0.022 0.000 1.220 53 L CA 1.647 56.502 54.840 0.026 0.000 0.833 53 L CB -0.003 42.070 42.059 0.024 0.000 1.102 53 L HN 0.988 nan 8.230 nan 0.000 0.490 54 G N 0.243 109.049 108.800 0.010 0.000 2.184 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 54 G C 0.012 174.917 174.900 0.009 0.000 0.975 54 G CA 0.080 45.184 45.100 0.007 0.000 0.642 54 G HN 0.607 nan 8.290 nan 0.000 0.536 55 D N 0.888 121.299 120.400 0.018 0.000 2.339 55 D HA 0.425 5.065 4.640 -0.000 0.000 0.241 55 D C 0.592 176.885 176.300 -0.011 0.000 1.183 55 D CA -0.202 53.816 54.000 0.029 0.000 0.859 55 D CB 1.755 42.612 40.800 0.095 0.000 1.067 55 D HN 0.104 nan 8.370 nan 0.000 0.484 56 V N 3.439 123.343 119.914 -0.017 0.000 2.446 56 V HA 0.126 4.246 4.120 -0.000 0.000 0.276 56 V C 0.767 176.822 176.094 -0.064 0.000 1.030 56 V CA -0.229 62.045 62.300 -0.044 0.000 1.033 56 V CB 0.667 32.471 31.823 -0.032 0.000 0.993 56 V HN 0.361 nan 8.190 nan 0.000 0.477 57 V N 2.577 122.417 119.914 -0.123 0.000 3.113 57 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 57 V C -0.331 175.658 176.094 -0.175 0.000 1.125 57 V CA -0.971 61.215 62.300 -0.190 0.000 1.026 57 V CB 2.218 33.815 31.823 -0.376 0.000 1.080 57 V HN 0.735 nan 8.190 nan 0.000 0.444 58 E N 1.567 121.664 120.200 -0.171 0.000 2.214 58 E HA 0.570 4.920 4.350 -0.000 0.000 0.274 58 E C -1.391 175.109 176.600 -0.167 0.000 0.977 58 E CA -0.804 55.511 56.400 -0.141 0.000 0.827 58 E CB 2.220 31.869 29.700 -0.085 0.000 1.130 58 E HN 0.473 nan 8.360 nan 0.000 0.394 59 I N 2.788 123.251 120.570 -0.178 0.000 2.465 59 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 59 I C -0.462 175.645 176.117 -0.016 0.000 1.014 59 I CA -0.876 60.325 61.300 -0.165 0.000 1.093 59 I CB 1.543 39.290 38.000 -0.422 0.000 1.267 59 I HN 0.432 nan 8.210 nan 0.000 0.431 60 I N 5.267 125.951 120.570 0.191 0.000 2.433 60 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 60 I C 0.388 176.713 176.117 0.346 0.000 1.001 60 I CA -0.686 60.755 61.300 0.236 0.000 1.119 60 I CB 1.665 39.723 38.000 0.096 0.000 1.289 60 I HN 0.682 nan 8.210 nan 0.000 0.438 61 E N 5.008 125.312 120.200 0.173 0.000 2.481 61 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 61 E C -1.056 175.365 176.600 -0.298 0.000 0.992 61 E CA 0.446 56.575 56.400 -0.452 0.000 0.938 61 E CB 0.603 30.164 29.700 -0.233 0.000 0.933 61 E HN 0.637 nan 8.360 nan 0.000 0.453 62 S N 3.062 118.521 115.700 -0.402 0.000 2.656 62 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 62 S C -0.977 173.521 174.600 -0.170 0.000 1.168 62 S CA -0.992 57.094 58.200 -0.189 0.000 0.817 62 S CB 1.204 64.350 63.200 -0.089 0.000 1.146 62 S HN 0.635 nan 8.310 nan 0.000 0.475 63 R N 1.481 121.920 120.500 -0.101 0.000 2.489 63 R HA 0.181 4.521 4.340 -0.000 0.000 0.287 63 R C -2.670 173.576 176.300 -0.090 0.000 1.053 63 R CA -1.047 55.001 56.100 -0.086 0.000 1.036 63 R CB -0.380 29.885 30.300 -0.058 0.000 0.966 63 R HN 0.249 nan 8.270 nan 0.000 0.432 64 P HA -0.129 nan 4.420 nan 0.000 0.259 64 P C -0.112 177.137 177.300 -0.085 0.000 1.155 64 P CA 0.489 63.543 63.100 -0.076 0.000 0.759 64 P CB 0.298 31.963 31.700 -0.058 0.000 0.753 65 I N 1.129 121.641 120.570 -0.098 0.000 3.854 65 I HA 0.057 4.227 4.170 -0.000 0.000 0.312 65 I C 0.960 177.011 176.117 -0.111 0.000 1.273 65 I CA 0.962 62.164 61.300 -0.165 0.000 1.298 65 I CB -0.057 37.769 38.000 -0.290 0.000 1.071 65 I HN 0.479 nan 8.210 nan 0.000 0.428 66 S N -1.486 114.177 115.700 -0.061 0.000 2.636 66 S HA 0.245 4.715 4.470 -0.000 0.000 0.266 66 S C -0.720 173.871 174.600 -0.014 0.000 1.116 66 S CA -1.166 57.015 58.200 -0.033 0.000 0.893 66 S CB 1.033 64.220 63.200 -0.022 0.000 1.171 66 S HN 0.027 nan 8.310 nan 0.000 0.482 67 K N 0.223 120.621 120.400 -0.004 0.000 2.258 67 K HA 0.404 4.723 4.320 -0.000 0.000 0.264 67 K C 0.941 177.550 176.600 0.015 0.000 1.007 67 K CA 0.388 56.677 56.287 0.003 0.000 0.941 67 K CB 0.321 32.824 32.500 0.004 0.000 0.966 67 K HN 0.859 nan 8.250 nan 0.000 0.480 68 R N 0.844 121.357 120.500 0.022 0.000 3.986 68 R HA -0.237 4.103 4.340 -0.000 0.000 0.379 68 R C -0.669 175.672 176.300 0.068 0.000 0.669 68 R CA 2.415 58.538 56.100 0.038 0.000 1.661 68 R CB -1.340 28.979 30.300 0.031 0.000 2.089 68 R HN 0.704 nan 8.270 nan 0.000 0.432 69 K N 0.542 120.976 120.400 0.058 0.000 2.266 69 K HA 0.315 4.635 4.320 -0.000 0.000 0.274 69 K C -0.489 176.148 176.600 0.061 0.000 1.090 69 K CA -0.329 56.008 56.287 0.085 0.000 0.925 69 K CB 0.580 33.117 32.500 0.060 0.000 1.225 69 K HN 0.073 nan 8.250 nan 0.000 0.458 70 R N 3.019 123.585 120.500 0.111 0.000 2.668 70 R HA 0.310 4.650 4.340 -0.000 0.000 0.435 70 R C -1.483 174.693 176.300 -0.208 0.000 1.059 70 R CA -0.127 55.942 56.100 -0.051 0.000 1.073 70 R CB 0.316 30.548 30.300 -0.114 0.000 1.401 70 R HN 0.390 nan 8.270 nan 0.000 0.590 71 F N -1.182 118.805 119.950 0.061 0.000 2.668 71 F HA 0.544 5.071 4.527 -0.000 0.000 0.309 71 F C -0.244 175.595 175.800 0.065 0.000 1.117 71 F CA -0.843 57.182 58.000 0.042 0.000 0.951 71 F CB 1.743 40.759 39.000 0.026 0.000 1.323 71 F HN -0.280 nan 8.300 nan 0.000 0.451 72 R N 0.688 121.354 120.500 0.277 0.000 2.744 72 R HA 0.693 5.033 4.340 -0.000 0.000 0.279 72 R C -1.701 174.655 176.300 0.093 0.000 0.977 72 R CA -1.220 54.992 56.100 0.186 0.000 0.906 72 R CB 2.363 32.762 30.300 0.164 0.000 1.197 72 R HN 0.332 nan 8.270 nan 0.000 0.463 73 V N 4.215 124.134 119.914 0.008 0.000 2.421 73 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 73 V C 1.767 177.828 176.094 -0.056 0.000 1.031 73 V CA 0.232 62.435 62.300 -0.161 0.000 1.032 73 V CB 0.429 31.933 31.823 -0.533 0.000 1.009 73 V HN 0.776 nan 8.190 nan 0.000 0.477 74 L N 5.059 126.251 121.223 -0.051 0.000 2.027 74 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 74 L C 1.664 178.551 176.870 0.028 0.000 1.074 74 L CA 1.804 56.646 54.840 0.003 0.000 0.745 74 L CB -0.016 42.039 42.059 -0.006 0.000 0.898 74 L HN 0.927 nan 8.230 nan 0.000 0.433 75 R N -1.785 118.708 120.500 -0.011 0.000 4.160 75 R HA 0.358 4.698 4.340 -0.000 0.000 0.235 75 R C -1.474 174.865 176.300 0.064 0.000 0.948 75 R CA -0.778 55.368 56.100 0.077 0.000 0.737 75 R CB 0.940 31.272 30.300 0.053 0.000 1.765 75 R HN -0.010 nan 8.270 nan 0.000 0.375 76 L N 1.840 123.124 121.223 0.101 0.000 2.482 76 L HA 0.392 4.732 4.340 -0.000 0.000 0.269 76 L C -0.132 176.763 176.870 0.041 0.000 0.967 76 L CA -0.756 54.145 54.840 0.101 0.000 0.851 76 L CB 2.318 44.504 42.059 0.210 0.000 1.242 76 L HN 0.611 nan 8.230 nan 0.000 0.404 77 V N 3.214 123.131 119.914 0.006 0.000 2.283 77 V HA 0.019 4.139 4.120 -0.000 0.000 0.239 77 V C 0.456 176.555 176.094 0.008 0.000 1.035 77 V CA 1.285 63.584 62.300 -0.001 0.000 1.018 77 V CB -0.192 31.619 31.823 -0.020 0.000 0.658 77 V HN 0.885 nan 8.190 nan 0.000 0.459 78 E N -0.650 119.555 120.200 0.008 0.000 2.308 78 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 78 E C -0.898 175.713 176.600 0.019 0.000 0.890 78 E CA -0.390 56.017 56.400 0.012 0.000 0.754 78 E CB 1.932 31.634 29.700 0.004 0.000 1.207 78 E HN 0.079 nan 8.360 nan 0.000 0.426 79 S N 2.359 118.072 115.700 0.023 0.000 2.610 79 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 79 S C 0.392 175.004 174.600 0.018 0.000 1.274 79 S CA 0.534 58.751 58.200 0.028 0.000 1.023 79 S CB 0.574 63.791 63.200 0.029 0.000 0.962 79 S HN 1.330 nan 8.310 nan 0.000 0.523 80 G N 2.884 111.696 108.800 0.020 0.000 2.912 80 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.246 80 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.246 80 G C -0.281 174.625 174.900 0.010 0.000 0.352 80 G CA 0.527 45.636 45.100 0.015 0.000 1.051 80 G HN 1.329 nan 8.290 nan 0.000 0.501 81 R N 1.682 122.188 120.500 0.009 0.000 2.415 81 R HA 0.123 4.463 4.340 -0.000 0.000 0.179 81 R C 0.785 177.090 176.300 0.008 0.000 1.242 81 R CA -0.726 55.378 56.100 0.007 0.000 0.754 81 R CB -0.831 29.471 30.300 0.004 0.000 1.411 81 R HN 0.298 nan 8.270 nan 0.000 0.368 82 M N 1.294 120.901 119.600 0.012 0.000 2.460 82 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 82 M C 1.381 177.693 176.300 0.020 0.000 1.071 82 M CA 1.555 56.866 55.300 0.018 0.000 1.096 82 M CB -0.792 31.819 32.600 0.018 0.000 1.408 82 M HN 0.646 nan 8.290 nan 0.000 0.463 83 D N 1.098 121.507 120.400 0.015 0.000 2.157 83 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 83 D C 1.972 178.285 176.300 0.022 0.000 1.004 83 D CA 1.547 55.556 54.000 0.015 0.000 0.854 83 D CB -0.921 39.885 40.800 0.010 0.000 0.936 83 D HN 0.376 nan 8.370 nan 0.000 0.446 84 L N 0.433 121.667 121.223 0.018 0.000 1.973 84 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 84 L C 3.090 179.988 176.870 0.048 0.000 1.073 84 L CA 1.000 55.854 54.840 0.022 0.000 0.746 84 L CB -0.738 41.322 42.059 0.001 0.000 0.891 84 L HN -0.044 nan 8.230 nan 0.000 0.433 85 V N -0.048 119.890 119.914 0.041 0.000 2.250 85 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 85 V C 2.643 178.813 176.094 0.127 0.000 1.065 85 V CA 1.995 64.344 62.300 0.081 0.000 1.039 85 V CB -0.665 31.191 31.823 0.056 0.000 0.647 85 V HN 0.466 nan 8.190 nan 0.000 0.446 86 E N 0.063 120.305 120.200 0.069 0.000 2.058 86 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 86 E C 2.228 178.852 176.600 0.041 0.000 0.997 86 E CA 1.571 57.997 56.400 0.044 0.000 0.801 86 E CB -0.438 29.276 29.700 0.024 0.000 0.746 86 E HN 0.604 nan 8.360 nan 0.000 0.450 87 K N 0.109 120.539 120.400 0.051 0.000 2.034 87 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 87 K C 2.323 178.960 176.600 0.061 0.000 1.051 87 K CA 1.795 58.110 56.287 0.046 0.000 0.931 87 K CB -0.392 32.139 32.500 0.052 0.000 0.715 87 K HN 0.123 nan 8.250 nan 0.000 0.446 88 Y N 1.522 121.797 120.300 -0.042 0.000 2.089 88 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 88 Y C 1.994 177.841 175.900 -0.088 0.000 1.139 88 Y CA 1.639 59.701 58.100 -0.064 0.000 1.123 88 Y CB -0.524 37.904 38.460 -0.053 0.000 0.980 88 Y HN 0.024 nan 8.280 nan 0.000 0.493 89 L N -0.055 121.100 121.223 -0.113 0.000 2.021 89 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 89 L C 2.502 179.211 176.870 -0.268 0.000 1.074 89 L CA 2.003 56.694 54.840 -0.249 0.000 0.760 89 L CB -0.800 41.230 42.059 -0.048 0.000 0.889 89 L HN 0.344 nan 8.230 nan 0.000 0.433 90 I N -0.917 119.558 120.570 -0.158 0.000 2.127 90 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 90 I C 2.877 178.886 176.117 -0.180 0.000 1.075 90 I CA 1.175 62.400 61.300 -0.126 0.000 1.334 90 I CB -0.483 37.480 38.000 -0.062 0.000 1.040 90 I HN 0.257 nan 8.210 nan 0.000 0.405 91 R N 1.127 121.496 120.500 -0.219 0.000 2.117 91 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 91 R C 2.424 178.382 176.300 -0.570 0.000 1.143 91 R CA 1.790 57.732 56.100 -0.264 0.000 0.968 91 R CB -0.328 29.839 30.300 -0.222 0.000 0.863 91 R HN 0.340 nan 8.270 nan 0.000 0.444 92 R N 0.264 120.355 120.500 -0.682 0.000 2.115 92 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 92 R C 2.259 178.337 176.300 -0.370 0.000 1.100 92 R CA 1.459 57.101 56.100 -0.763 0.000 0.980 92 R CB -0.127 29.760 30.300 -0.689 0.000 0.875 92 R HN 0.306 nan 8.270 nan 0.000 0.445 93 Q N 0.238 119.897 119.800 -0.235 0.000 2.119 93 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 93 Q C 1.118 177.108 176.000 -0.016 0.000 0.972 93 Q CA 1.687 57.431 55.803 -0.099 0.000 0.847 93 Q CB 0.084 28.774 28.738 -0.081 0.000 0.903 93 Q HN 0.332 nan 8.270 nan 0.000 0.433 94 N N -0.499 118.207 118.700 0.010 0.000 2.244 94 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 94 N C 1.103 176.739 175.510 0.211 0.000 1.016 94 N CA 0.972 54.082 53.050 0.101 0.000 0.866 94 N CB -0.307 38.249 38.487 0.116 0.000 0.980 94 N HN 0.300 nan 8.380 nan 0.000 0.430 95 Y N 1.638 121.910 120.300 -0.046 0.000 2.044 95 Y HA -0.202 4.348 4.550 -0.000 0.000 0.264 95 Y C 2.596 178.479 175.900 -0.029 0.000 1.111 95 Y CA 1.042 59.120 58.100 -0.037 0.000 1.088 95 Y CB -1.284 37.149 38.460 -0.046 0.000 0.981 95 Y HN 0.114 nan 8.280 nan 0.000 0.478 96 Q N 0.794 120.695 119.800 0.168 0.000 2.274 96 Q HA -0.251 4.089 4.340 -0.000 0.000 0.217 96 Q C 1.897 177.925 176.000 0.046 0.000 1.008 96 Q CA 2.477 58.325 55.803 0.075 0.000 0.925 96 Q CB -0.388 28.376 28.738 0.043 0.000 0.957 96 Q HN 0.567 nan 8.270 nan 0.000 0.416 97 S N 1.255 116.985 115.700 0.049 0.000 2.412 97 S HA -0.127 4.343 4.470 -0.000 0.000 0.199 97 S C 1.094 175.701 174.600 0.012 0.000 1.099 97 S CA 0.682 58.898 58.200 0.027 0.000 1.243 97 S CB -0.782 62.436 63.200 0.030 0.000 0.996 97 S HN 0.576 nan 8.310 nan 0.000 0.402 98 L N 2.471 123.698 121.223 0.006 0.000 7.424 98 L HA -0.001 4.339 4.340 -0.000 0.000 0.300 98 L C 0.627 177.477 176.870 -0.032 0.000 1.766 98 L CA 0.133 54.962 54.840 -0.019 0.000 0.644 98 L CB -2.160 39.876 42.059 -0.038 0.000 1.413 98 L HN 0.394 nan 8.230 nan 0.000 0.272 99 S N -0.067 115.621 115.700 -0.020 0.000 3.316 99 S HA 0.329 4.799 4.470 -0.000 0.000 0.174 99 S C 1.279 175.869 174.600 -0.017 0.000 0.734 99 S CA -0.191 57.996 58.200 -0.022 0.000 0.861 99 S CB 0.208 63.400 63.200 -0.014 0.000 1.009 99 S HN 0.396 nan 8.310 nan 0.000 0.728 100 K N 0.031 120.425 120.400 -0.010 0.000 2.367 100 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 100 K C 2.086 178.682 176.600 -0.006 0.000 1.060 100 K CA -0.192 56.090 56.287 -0.008 0.000 1.022 100 K CB 0.340 32.836 32.500 -0.006 0.000 0.894 100 K HN 0.162 nan 8.250 nan 0.000 0.540 101 R N -0.084 120.413 120.500 -0.005 0.000 2.119 101 R HA 0.219 4.559 4.340 -0.000 0.000 0.202 101 R C 0.783 177.081 176.300 -0.004 0.000 1.114 101 R CA 0.960 57.059 56.100 -0.003 0.000 1.089 101 R CB 0.672 30.972 30.300 -0.001 0.000 1.000 101 R HN 0.242 nan 8.270 nan 0.000 0.487 102 G N -0.776 108.021 108.800 -0.004 0.000 2.340 102 G HA2 0.127 4.087 3.960 -0.000 0.000 0.527 102 G HA3 0.127 4.087 3.960 -0.000 0.000 0.527 102 G C -0.076 174.825 174.900 0.002 0.000 1.381 102 G CA -0.681 44.417 45.100 -0.004 0.000 1.001 102 G HN 0.391 nan 8.290 nan 0.000 0.626 103 G N -0.219 108.583 108.800 0.003 0.000 2.597 103 G HA2 0.418 4.378 3.960 -0.000 0.000 0.283 103 G HA3 0.418 4.378 3.960 -0.000 0.000 0.283 103 G C 0.607 175.516 174.900 0.015 0.000 1.319 103 G CA 0.875 45.984 45.100 0.014 0.000 1.054 103 G HN 0.636 nan 8.290 nan 0.000 0.583 104 K N -1.122 119.290 120.400 0.020 0.000 2.443 104 K HA 0.731 5.051 4.320 -0.000 0.000 0.284 104 K C 0.398 177.004 176.600 0.009 0.000 0.992 104 K CA 0.433 56.728 56.287 0.013 0.000 1.292 104 K CB 0.932 33.439 32.500 0.012 0.000 1.705 104 K HN 1.475 nan 8.250 nan 0.000 0.778 105 A N 0.000 122.824 122.820 0.006 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.003 19.000 0.005 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486