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 1xnq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 0.196 120.564 120.500 -0.220 0.000 2.837 2 R HA 0.694 5.034 4.340 0.000 0.000 0.271 2 R C -1.179 174.735 176.300 -0.644 0.000 0.993 2 R CA -1.147 54.719 56.100 -0.390 0.000 0.931 2 R CB 2.344 32.394 30.300 -0.416 0.000 1.206 2 R HN 0.562 nan 8.270 nan 0.000 0.474 3 R N 1.608 121.826 120.500 -0.470 0.000 2.267 3 R HA 0.232 4.572 4.340 0.000 0.000 0.319 3 R C -0.644 175.406 176.300 -0.416 0.000 1.067 3 R CA 0.137 56.022 56.100 -0.357 0.000 0.936 3 R CB 0.344 30.555 30.300 -0.149 0.000 1.006 3 R HN 0.450 nan 8.270 nan 0.000 0.452 4 Y N 0.802 121.080 120.300 -0.036 0.000 2.943 4 Y HA 0.452 5.002 4.550 0.000 0.000 0.335 4 Y C 0.039 175.877 175.900 -0.102 0.000 1.266 4 Y CA -1.050 57.018 58.100 -0.053 0.000 1.123 4 Y CB 1.142 39.560 38.460 -0.069 0.000 1.406 4 Y HN 0.370 nan 8.280 nan 0.000 0.707 5 E N -0.391 119.848 120.200 0.065 0.000 2.406 5 E HA 0.368 4.718 4.350 0.000 0.000 0.297 5 E C -1.956 174.535 176.600 -0.182 0.000 0.917 5 E CA -0.327 55.954 56.400 -0.197 0.000 0.795 5 E CB 2.315 31.961 29.700 -0.091 0.000 1.285 5 E HN 0.187 nan 8.360 nan 0.000 0.400 6 V N 3.831 123.580 119.914 -0.276 0.000 2.192 6 V HA 0.159 4.279 4.120 0.000 0.000 0.264 6 V C -0.014 176.025 176.094 -0.092 0.000 1.155 6 V CA -0.822 61.360 62.300 -0.197 0.000 1.005 6 V CB -0.068 31.572 31.823 -0.305 0.000 1.201 6 V HN 0.557 nan 8.190 nan 0.000 0.468 7 N N 4.513 123.220 118.700 0.012 0.000 2.458 7 N HA 0.341 5.081 4.740 0.000 0.000 0.258 7 N C -0.539 175.029 175.510 0.097 0.000 1.219 7 N CA 0.460 53.612 53.050 0.171 0.000 0.902 7 N CB 1.652 40.277 38.487 0.230 0.000 1.076 7 N HN 0.465 nan 8.380 nan 0.000 0.455 8 I N 1.517 122.168 120.570 0.134 0.000 2.607 8 I HA 0.199 4.369 4.170 0.000 0.000 0.290 8 I C -0.903 175.168 176.117 -0.077 0.000 1.129 8 I CA -0.883 60.430 61.300 0.022 0.000 1.042 8 I CB 2.282 40.291 38.000 0.015 0.000 1.242 8 I HN 0.038 nan 8.210 nan 0.000 0.421 9 V N 6.407 126.188 119.914 -0.221 0.000 2.407 9 V HA 0.524 4.644 4.120 0.000 0.000 0.291 9 V C -0.476 175.468 176.094 -0.250 0.000 1.018 9 V CA -0.656 61.343 62.300 -0.501 0.000 0.842 9 V CB 1.290 32.641 31.823 -0.786 0.000 0.996 9 V HN 0.452 nan 8.190 nan 0.000 0.426 10 L N 1.244 122.378 121.223 -0.148 0.000 2.301 10 L HA 0.673 5.013 4.340 0.000 0.000 0.264 10 L C 0.203 177.056 176.870 -0.027 0.000 1.016 10 L CA -1.376 53.431 54.840 -0.055 0.000 0.821 10 L CB 0.626 42.686 42.059 0.003 0.000 1.346 10 L HN 0.396 nan 8.230 nan 0.000 0.429 11 N N 2.860 121.541 118.700 -0.033 0.000 2.142 11 N HA -0.060 4.680 4.740 0.000 0.000 0.282 11 N C -1.696 173.801 175.510 -0.023 0.000 1.342 11 N CA -0.268 52.764 53.050 -0.029 0.000 0.831 11 N CB 0.648 39.115 38.487 -0.034 0.000 1.083 11 N HN 0.576 nan 8.380 nan 0.000 0.492 12 P HA 0.035 nan 4.420 nan 0.000 0.256 12 P C -0.296 176.990 177.300 -0.023 0.000 1.335 12 P CA 0.422 63.538 63.100 0.027 0.000 0.808 12 P CB 0.293 32.038 31.700 0.075 0.000 1.305 13 N N -0.399 118.274 118.700 -0.045 0.000 2.184 13 N HA 0.133 4.873 4.740 0.000 0.000 0.206 13 N C 0.620 176.089 175.510 -0.068 0.000 1.151 13 N CA -0.076 52.947 53.050 -0.045 0.000 0.878 13 N CB 0.386 38.857 38.487 -0.027 0.000 1.014 13 N HN 0.236 nan 8.380 nan 0.000 0.512 14 L N 2.306 123.467 121.223 -0.103 0.000 2.499 14 L HA 0.040 4.380 4.340 0.000 0.000 0.273 14 L C 0.560 177.359 176.870 -0.117 0.000 1.195 14 L CA -0.262 54.513 54.840 -0.109 0.000 0.882 14 L CB 0.016 41.993 42.059 -0.137 0.000 1.133 14 L HN 0.138 nan 8.230 nan 0.000 0.483 15 D N 1.152 121.504 120.400 -0.080 0.000 2.411 15 D HA 0.028 4.668 4.640 0.000 0.000 0.251 15 D C 0.775 177.030 176.300 -0.075 0.000 1.201 15 D CA -0.618 53.342 54.000 -0.067 0.000 0.996 15 D CB 0.606 41.380 40.800 -0.042 0.000 1.101 15 D HN 0.412 nan 8.370 nan 0.000 0.504 16 Q N 0.454 120.219 119.800 -0.058 0.000 2.096 16 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 16 Q C 1.716 177.692 176.000 -0.040 0.000 0.993 16 Q CA 2.308 58.082 55.803 -0.049 0.000 0.862 16 Q CB -0.632 28.090 28.738 -0.027 0.000 0.915 16 Q HN 0.563 nan 8.270 nan 0.000 0.416 17 S N 0.190 115.871 115.700 -0.031 0.000 2.380 17 S HA -0.233 4.237 4.470 0.000 0.000 0.213 17 S C 1.798 176.381 174.600 -0.028 0.000 1.037 17 S CA 1.345 59.532 58.200 -0.023 0.000 1.034 17 S CB -0.636 62.553 63.200 -0.018 0.000 1.022 17 S HN 0.499 nan 8.310 nan 0.000 0.418 18 Q N 0.784 120.564 119.800 -0.033 0.000 2.165 18 Q HA -0.250 4.090 4.340 0.000 0.000 0.215 18 Q C 2.199 178.173 176.000 -0.044 0.000 1.010 18 Q CA 1.840 57.622 55.803 -0.036 0.000 0.896 18 Q CB -0.615 28.098 28.738 -0.042 0.000 0.956 18 Q HN 0.488 nan 8.270 nan 0.000 0.413 19 L N 0.198 121.380 121.223 -0.069 0.000 1.932 19 L HA -0.225 4.115 4.340 0.000 0.000 0.217 19 L C 2.277 179.127 176.870 -0.034 0.000 1.077 19 L CA 1.717 56.504 54.840 -0.089 0.000 0.765 19 L CB -0.575 41.383 42.059 -0.168 0.000 0.888 19 L HN 0.277 nan 8.230 nan 0.000 0.433 20 A N -0.523 122.285 122.820 -0.020 0.000 2.148 20 A HA -0.261 4.059 4.320 0.000 0.000 0.222 20 A C 2.081 179.675 177.584 0.017 0.000 1.161 20 A CA 1.960 54.004 52.037 0.012 0.000 0.662 20 A CB -0.913 18.094 19.000 0.011 0.000 0.799 20 A HN 0.588 nan 8.150 nan 0.000 0.466 21 L N -0.399 120.826 121.223 0.004 0.000 2.072 21 L HA -0.088 4.252 4.340 0.000 0.000 0.205 21 L C 2.127 179.006 176.870 0.014 0.000 1.079 21 L CA 2.256 57.100 54.840 0.007 0.000 0.752 21 L CB -0.578 41.479 42.059 -0.003 0.000 0.906 21 L HN 0.329 nan 8.230 nan 0.000 0.436 22 E N 0.609 120.816 120.200 0.011 0.000 2.051 22 E HA -0.236 4.114 4.350 0.000 0.000 0.192 22 E C 2.082 178.705 176.600 0.038 0.000 0.991 22 E CA 1.542 57.953 56.400 0.017 0.000 0.799 22 E CB -0.353 29.355 29.700 0.014 0.000 0.748 22 E HN 0.611 nan 8.360 nan 0.000 0.449 23 K N 0.752 121.190 120.400 0.062 0.000 2.209 23 K HA -0.178 4.142 4.320 0.000 0.000 0.204 23 K C 2.083 178.730 176.600 0.079 0.000 1.048 23 K CA 1.231 57.578 56.287 0.101 0.000 0.940 23 K CB -0.023 32.549 32.500 0.121 0.000 0.729 23 K HN -0.009 nan 8.250 nan 0.000 0.451 24 E N 1.703 121.934 120.200 0.052 0.000 2.107 24 E HA -0.088 4.262 4.350 0.000 0.000 0.191 24 E C 1.647 178.268 176.600 0.035 0.000 0.982 24 E CA 1.026 57.451 56.400 0.042 0.000 0.809 24 E CB -0.061 29.656 29.700 0.029 0.000 0.756 24 E HN 0.300 nan 8.360 nan 0.000 0.459 25 I N 0.131 120.717 120.570 0.026 0.000 2.617 25 I HA -0.101 4.069 4.170 0.000 0.000 0.256 25 I C 2.194 178.317 176.117 0.011 0.000 1.167 25 I CA 0.403 61.714 61.300 0.018 0.000 1.469 25 I CB -0.144 37.861 38.000 0.009 0.000 1.098 25 I HN 0.133 nan 8.210 nan 0.000 0.436 26 I N 0.634 121.209 120.570 0.009 0.000 2.179 26 I HA -0.276 3.894 4.170 0.000 0.000 0.242 26 I C 2.681 178.787 176.117 -0.018 0.000 1.088 26 I CA 1.308 62.590 61.300 -0.030 0.000 1.357 26 I CB -0.238 37.752 38.000 -0.016 0.000 1.051 26 I HN 0.308 nan 8.210 nan 0.000 0.409 27 Q N 0.147 119.971 119.800 0.039 0.000 2.079 27 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 27 Q C 2.198 178.225 176.000 0.046 0.000 0.974 27 Q CA 1.253 57.091 55.803 0.058 0.000 0.840 27 Q CB -0.640 28.145 28.738 0.079 0.000 0.898 27 Q HN 0.304 nan 8.270 nan 0.000 0.430 28 R N 1.222 121.747 120.500 0.041 0.000 2.113 28 R HA -0.172 4.168 4.340 0.000 0.000 0.244 28 R C 2.019 178.357 176.300 0.064 0.000 1.142 28 R CA 2.018 58.143 56.100 0.042 0.000 0.953 28 R CB -0.836 29.484 30.300 0.033 0.000 0.860 28 R HN 0.275 nan 8.270 nan 0.000 0.438 29 A N 0.109 122.970 122.820 0.068 0.000 1.832 29 A HA -0.034 4.286 4.320 0.000 0.000 0.214 29 A C 2.305 180.002 177.584 0.188 0.000 1.204 29 A CA 1.373 53.493 52.037 0.140 0.000 0.606 29 A CB -0.822 18.203 19.000 0.042 0.000 0.849 29 A HN 0.333 nan 8.150 nan 0.000 0.445 30 L N -0.320 120.934 121.223 0.052 0.000 2.123 30 L HA -0.338 4.002 4.340 0.000 0.000 0.217 30 L C 2.611 179.548 176.870 0.110 0.000 1.081 30 L CA 2.061 56.925 54.840 0.040 0.000 0.772 30 L CB -0.734 41.309 42.059 -0.026 0.000 0.890 30 L HN 0.544 nan 8.230 nan 0.000 0.437 31 E N -0.072 120.184 120.200 0.093 0.000 2.015 31 E HA -0.207 4.143 4.350 0.000 0.000 0.191 31 E C 1.863 178.498 176.600 0.060 0.000 0.991 31 E CA 1.450 57.891 56.400 0.068 0.000 0.802 31 E CB -0.197 29.530 29.700 0.046 0.000 0.759 31 E HN 0.461 nan 8.360 nan 0.000 0.447 32 N N -0.278 118.452 118.700 0.051 0.000 2.247 32 N HA -0.158 4.582 4.740 0.000 0.000 0.189 32 N C -0.358 174.999 175.510 -0.254 0.000 1.009 32 N CA 1.067 54.055 53.050 -0.104 0.000 0.872 32 N CB -0.082 38.312 38.487 -0.156 0.000 0.980 32 N HN 0.168 nan 8.380 nan 0.000 0.436 33 Y N -0.380 119.912 120.300 -0.013 0.000 2.587 33 Y HA 0.384 4.934 4.550 0.000 0.000 0.328 33 Y C 0.971 176.872 175.900 0.001 0.000 0.980 33 Y CA -1.555 56.540 58.100 -0.010 0.000 1.272 33 Y CB 0.661 39.108 38.460 -0.022 0.000 1.094 33 Y HN -0.111 nan 8.280 nan 0.000 0.503 34 G N 2.710 111.563 108.800 0.089 0.000 2.549 34 G HA2 0.071 4.031 3.960 0.000 0.000 0.316 34 G HA3 0.071 4.031 3.960 0.000 0.000 0.316 34 G C 0.081 175.033 174.900 0.086 0.000 0.391 34 G CA 0.728 45.870 45.100 0.069 0.000 1.275 34 G HN 0.749 nan 8.290 nan 0.000 0.372 35 A N 3.097 125.967 122.820 0.085 0.000 2.335 35 A HA 0.772 5.092 4.320 0.000 0.000 0.304 35 A C 0.247 177.865 177.584 0.058 0.000 1.118 35 A CA -0.880 51.202 52.037 0.075 0.000 0.757 35 A CB 1.231 20.274 19.000 0.073 0.000 1.188 35 A HN 0.562 nan 8.150 nan 0.000 0.460 36 R N 1.668 122.197 120.500 0.048 0.000 2.229 36 R HA 0.420 4.760 4.340 0.000 0.000 0.332 36 R C -0.739 175.590 176.300 0.047 0.000 0.989 36 R CA -0.557 55.569 56.100 0.043 0.000 0.842 36 R CB 1.682 32.000 30.300 0.030 0.000 1.119 36 R HN 0.459 nan 8.270 nan 0.000 0.456 37 V N 4.661 124.615 119.914 0.066 0.000 2.266 37 V HA -0.048 4.072 4.120 0.000 0.000 0.240 37 V C 1.220 177.346 176.094 0.053 0.000 1.225 37 V CA 0.495 62.844 62.300 0.081 0.000 1.237 37 V CB -0.321 31.579 31.823 0.129 0.000 1.343 37 V HN 0.859 nan 8.190 nan 0.000 0.496 38 E N 3.150 123.372 120.200 0.036 0.000 2.233 38 E HA -0.188 4.162 4.350 0.000 0.000 0.199 38 E C 0.835 177.469 176.600 0.056 0.000 1.004 38 E CA 1.227 57.650 56.400 0.038 0.000 0.819 38 E CB 0.131 29.850 29.700 0.031 0.000 0.738 38 E HN 0.893 nan 8.360 nan 0.000 0.478 39 K N -2.382 118.054 120.400 0.059 0.000 2.770 39 K HA 0.551 4.871 4.320 0.000 0.000 0.289 39 K C -1.488 175.154 176.600 0.069 0.000 1.051 39 K CA -0.855 55.490 56.287 0.097 0.000 0.814 39 K CB 1.754 34.368 32.500 0.191 0.000 1.512 39 K HN -0.083 nan 8.250 nan 0.000 0.368 40 V N -0.403 119.592 119.914 0.135 0.000 3.236 40 V HA 0.515 4.635 4.120 0.000 0.000 0.287 40 V C -2.131 174.068 176.094 0.174 0.000 1.491 40 V CA -0.285 62.043 62.300 0.047 0.000 1.037 40 V CB 2.369 34.011 31.823 -0.303 0.000 1.160 40 V HN 0.920 nan 8.190 nan 0.000 0.453 41 E N 2.390 122.719 120.200 0.215 0.000 2.366 41 E HA 0.546 4.896 4.350 0.000 0.000 0.278 41 E C -1.622 175.013 176.600 0.057 0.000 0.923 41 E CA -0.655 55.804 56.400 0.098 0.000 0.761 41 E CB 2.729 32.427 29.700 -0.003 0.000 1.231 41 E HN 0.703 nan 8.360 nan 0.000 0.443 42 E N 3.376 123.574 120.200 -0.004 0.000 2.621 42 E HA 0.124 4.474 4.350 0.000 0.000 0.263 42 E C 0.067 176.616 176.600 -0.086 0.000 1.033 42 E CA -0.142 56.242 56.400 -0.025 0.000 0.778 42 E CB 0.463 30.164 29.700 0.001 0.000 1.426 42 E HN 0.372 nan 8.360 nan 0.000 0.394 43 L N 2.589 123.748 121.223 -0.107 0.000 2.376 43 L HA 0.136 4.476 4.340 0.000 0.000 0.219 43 L C 1.459 178.202 176.870 -0.211 0.000 1.133 43 L CA 1.796 56.554 54.840 -0.137 0.000 0.816 43 L CB -1.864 40.105 42.059 -0.150 0.000 0.933 43 L HN 0.833 nan 8.230 nan 0.000 0.449 44 G N 0.574 109.093 108.800 -0.468 0.000 2.556 44 G HA2 -0.341 3.619 3.960 0.000 0.000 0.283 44 G HA3 -0.341 3.619 3.960 0.000 0.000 0.283 44 G C 0.186 174.755 174.900 -0.553 0.000 1.177 44 G CA -0.088 44.337 45.100 -1.126 0.000 0.978 44 G HN 0.203 nan 8.290 nan 0.000 0.554 45 L N 1.556 122.759 121.223 -0.033 0.000 2.534 45 L HA 0.376 4.716 4.340 0.000 0.000 0.271 45 L C 0.744 177.675 176.870 0.102 0.000 1.178 45 L CA -0.001 54.950 54.840 0.185 0.000 0.907 45 L CB 0.208 42.399 42.059 0.220 0.000 1.164 45 L HN 0.417 nan 8.230 nan 0.000 0.482 46 R N 3.587 124.191 120.500 0.173 0.000 2.628 46 R HA 0.390 4.730 4.340 0.000 0.000 0.288 46 R C -0.837 175.524 176.300 0.101 0.000 0.980 46 R CA -1.048 55.102 56.100 0.084 0.000 0.891 46 R CB 2.024 32.291 30.300 -0.054 0.000 1.188 46 R HN 0.406 nan 8.270 nan 0.000 0.450 47 R N 3.382 123.899 120.500 0.028 0.000 2.248 47 R HA 0.266 4.606 4.340 0.000 0.000 0.337 47 R C 0.301 176.605 176.300 0.007 0.000 1.085 47 R CA -0.285 55.829 56.100 0.023 0.000 0.934 47 R CB -0.465 29.839 30.300 0.006 0.000 1.034 47 R HN 0.451 nan 8.270 nan 0.000 0.465 48 L N 1.809 123.039 121.223 0.011 0.000 2.456 48 L HA 0.072 4.412 4.340 0.000 0.000 0.272 48 L C 1.664 178.500 176.870 -0.056 0.000 1.189 48 L CA -0.145 54.665 54.840 -0.049 0.000 0.846 48 L CB 0.635 42.614 42.059 -0.134 0.000 1.111 48 L HN 0.628 nan 8.230 nan 0.000 0.475 49 A N 3.714 126.509 122.820 -0.042 0.000 2.019 49 A HA -0.100 4.220 4.320 0.000 0.000 0.219 49 A C 0.404 178.083 177.584 0.159 0.000 1.164 49 A CA 1.275 53.356 52.037 0.073 0.000 0.644 49 A CB -0.373 18.718 19.000 0.152 0.000 0.805 49 A HN 0.727 nan 8.150 nan 0.000 0.449 50 Y N -3.233 117.093 120.300 0.043 0.000 2.534 50 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 50 Y C -3.193 172.733 175.900 0.042 0.000 1.031 50 Y CA -3.736 54.385 58.100 0.036 0.000 1.022 50 Y CB 0.582 39.061 38.460 0.031 0.000 1.292 50 Y HN -0.114 nan 8.280 nan 0.000 0.459 51 P HA 0.239 nan 4.420 nan 0.000 0.268 51 P C -0.695 176.635 177.300 0.050 0.000 1.204 51 P CA 0.438 63.559 63.100 0.034 0.000 0.768 51 P CB 1.534 33.276 31.700 0.070 0.000 0.842 52 I N 1.989 122.535 120.570 -0.040 0.000 2.436 52 I HA 0.361 4.531 4.170 0.000 0.000 0.289 52 I C 0.544 176.666 176.117 0.008 0.000 1.010 52 I CA -0.823 60.476 61.300 -0.002 0.000 1.098 52 I CB 1.626 39.573 38.000 -0.089 0.000 1.266 52 I HN 0.535 nan 8.210 nan 0.000 0.434 53 A N 5.850 128.690 122.820 0.033 0.000 2.869 53 A HA -0.216 4.104 4.320 0.000 0.000 0.280 53 A C 1.061 178.655 177.584 0.016 0.000 1.458 53 A CA 0.995 53.043 52.037 0.018 0.000 0.776 53 A CB -1.435 17.565 19.000 -0.000 0.000 1.028 53 A HN 0.841 nan 8.150 nan 0.000 0.547 54 K N -1.798 118.619 120.400 0.028 0.000 3.349 54 K HA -0.215 4.105 4.320 0.000 0.000 0.310 54 K C -0.280 176.330 176.600 0.017 0.000 1.267 54 K CA 1.631 57.933 56.287 0.025 0.000 0.920 54 K CB -1.863 30.648 32.500 0.018 0.000 1.240 54 K HN 1.013 nan 8.250 nan 0.000 0.453 55 D N 0.605 121.011 120.400 0.010 0.000 2.308 55 D HA 0.211 4.851 4.640 0.000 0.000 0.242 55 D C -1.852 174.448 176.300 -0.001 0.000 1.059 55 D CA -1.802 52.200 54.000 0.004 0.000 0.830 55 D CB 1.756 42.554 40.800 -0.002 0.000 1.161 55 D HN -0.138 nan 8.370 nan 0.000 0.494 56 P HA 0.067 nan 4.420 nan 0.000 0.253 56 P C -0.062 177.244 177.300 0.011 0.000 1.260 56 P CA 0.190 63.293 63.100 0.005 0.000 0.800 56 P CB 0.884 32.593 31.700 0.016 0.000 1.162 57 Q N -0.369 119.444 119.800 0.020 0.000 2.552 57 Q HA 0.711 5.051 4.340 0.000 0.000 0.289 57 Q C -0.088 175.946 176.000 0.057 0.000 1.097 57 Q CA -0.672 55.163 55.803 0.053 0.000 0.812 57 Q CB 2.594 31.370 28.738 0.062 0.000 1.460 57 Q HN 0.041 nan 8.270 nan 0.000 0.452 58 G N 0.299 109.173 108.800 0.123 0.000 2.752 58 G HA2 0.362 4.322 3.960 0.000 0.000 0.298 58 G HA3 0.362 4.322 3.960 0.000 0.000 0.298 58 G C -2.343 172.645 174.900 0.147 0.000 1.434 58 G CA -0.430 44.703 45.100 0.055 0.000 1.004 58 G HN 0.343 nan 8.290 nan 0.000 0.560 59 Y N 1.891 122.126 120.300 -0.108 0.000 2.335 59 Y HA 0.695 5.245 4.550 0.000 0.000 0.339 59 Y C -0.782 175.051 175.900 -0.111 0.000 0.987 59 Y CA -1.072 57.030 58.100 0.003 0.000 1.140 59 Y CB 0.776 39.232 38.460 -0.007 0.000 1.173 59 Y HN 0.356 nan 8.280 nan 0.000 0.486 60 F N 6.046 125.834 119.950 -0.271 0.000 2.420 60 F HA 0.531 5.058 4.527 0.000 0.000 0.342 60 F C -0.755 175.003 175.800 -0.071 0.000 1.113 60 F CA -0.865 57.073 58.000 -0.104 0.000 1.059 60 F CB 1.099 40.058 39.000 -0.069 0.000 1.128 60 F HN 0.218 nan 8.300 nan 0.000 0.475 61 L N 3.167 124.538 121.223 0.246 0.000 2.372 61 L HA 0.367 4.707 4.340 0.000 0.000 0.273 61 L C -1.262 175.887 176.870 0.464 0.000 0.989 61 L CA -0.657 54.368 54.840 0.308 0.000 0.841 61 L CB 1.371 43.663 42.059 0.389 0.000 1.225 61 L HN 0.693 nan 8.230 nan 0.000 0.414 62 W N 3.933 125.343 121.300 0.184 0.000 2.570 62 W HA 0.626 5.286 4.660 0.000 0.000 0.337 62 W C -1.265 175.376 176.519 0.204 0.000 1.067 62 W CA -0.102 57.378 57.345 0.225 0.000 1.229 62 W CB 1.182 30.704 29.460 0.104 0.000 1.355 62 W HN 0.293 nan 8.180 nan 0.000 0.555 63 Y N 1.256 121.112 120.300 -0.739 0.000 3.159 63 Y HA 0.479 5.029 4.550 0.000 0.000 0.299 63 Y C -0.620 174.474 175.900 -1.343 0.000 1.666 63 Y CA -1.191 56.480 58.100 -0.714 0.000 1.049 63 Y CB 1.152 39.416 38.460 -0.327 0.000 1.413 63 Y HN 0.380 nan 8.280 nan 0.000 0.576 64 Q N 1.396 120.943 119.800 -0.422 0.000 2.942 64 Q HA 0.535 4.875 4.340 0.000 0.000 0.207 64 Q C -2.480 173.467 176.000 -0.088 0.000 0.819 64 Q CA -0.379 55.225 55.803 -0.331 0.000 1.231 64 Q CB 0.985 29.543 28.738 -0.299 0.000 1.639 64 Q HN 0.628 nan 8.270 nan 0.000 0.591 65 V N 0.702 120.596 119.914 -0.032 0.000 2.876 65 V HA 0.842 4.962 4.120 0.000 0.000 0.312 65 V C -0.842 175.259 176.094 0.011 0.000 1.085 65 V CA -0.552 61.757 62.300 0.014 0.000 0.945 65 V CB 1.881 33.728 31.823 0.040 0.000 1.017 65 V HN 0.784 nan 8.190 nan 0.000 0.428 66 E N 6.329 126.521 120.200 -0.014 0.000 2.174 66 E HA 0.772 5.122 4.350 0.000 0.000 0.282 66 E C -0.385 176.220 176.600 0.009 0.000 0.992 66 E CA -0.796 55.563 56.400 -0.068 0.000 0.803 66 E CB 1.787 31.446 29.700 -0.070 0.000 1.090 66 E HN 1.020 nan 8.360 nan 0.000 0.396 67 M N 0.557 120.184 119.600 0.045 0.000 2.813 67 M HA 0.563 5.043 4.480 0.000 0.000 0.270 67 M C -2.873 173.518 176.300 0.151 0.000 1.267 67 M CA -2.696 52.679 55.300 0.125 0.000 0.822 67 M CB 1.931 34.641 32.600 0.184 0.000 1.671 67 M HN 0.051 nan 8.290 nan 0.000 0.468 68 P HA 0.186 nan 4.420 nan 0.000 0.270 68 P C -0.645 176.754 177.300 0.166 0.000 1.242 68 P CA 0.157 63.329 63.100 0.119 0.000 0.768 68 P CB 0.661 32.413 31.700 0.086 0.000 0.820 69 E N 2.839 123.150 120.200 0.185 0.000 2.108 69 E HA -0.296 4.054 4.350 0.000 0.000 0.203 69 E C 1.443 178.103 176.600 0.099 0.000 1.022 69 E CA 1.912 58.434 56.400 0.205 0.000 0.823 69 E CB -0.879 28.925 29.700 0.173 0.000 0.744 69 E HN 0.576 nan 8.360 nan 0.000 0.456 70 D N 0.583 121.030 120.400 0.079 0.000 2.322 70 D HA -0.227 4.413 4.640 0.000 0.000 0.210 70 D C 1.381 177.717 176.300 0.061 0.000 0.983 70 D CA 0.967 55.001 54.000 0.055 0.000 0.902 70 D CB -0.018 40.810 40.800 0.048 0.000 0.905 70 D HN 0.141 nan 8.370 nan 0.000 0.483 71 R N 0.728 121.279 120.500 0.084 0.000 1.981 71 R HA 0.081 4.421 4.340 0.000 0.000 0.207 71 R C 2.667 178.975 176.300 0.012 0.000 1.375 71 R CA 0.644 56.819 56.100 0.124 0.000 1.068 71 R CB -1.249 29.180 30.300 0.215 0.000 0.890 71 R HN 0.109 nan 8.270 nan 0.000 0.481 72 V N 2.714 122.589 119.914 -0.065 0.000 2.552 72 V HA -0.469 3.651 4.120 0.000 0.000 0.203 72 V C 2.015 177.966 176.094 -0.238 0.000 1.029 72 V CA 2.537 64.692 62.300 -0.242 0.000 1.065 72 V CB -1.188 30.396 31.823 -0.398 0.000 1.088 72 V HN 0.449 nan 8.190 nan 0.000 0.478 73 N N -0.338 118.267 118.700 -0.159 0.000 2.205 73 N HA -0.175 4.565 4.740 0.000 0.000 0.186 73 N C 1.441 176.873 175.510 -0.129 0.000 1.015 73 N CA 1.899 54.871 53.050 -0.130 0.000 0.862 73 N CB -0.346 38.095 38.487 -0.076 0.000 0.986 73 N HN 0.715 nan 8.380 nan 0.000 0.429 74 D N 1.162 121.499 120.400 -0.104 0.000 2.120 74 D HA -0.096 4.544 4.640 0.000 0.000 0.202 74 D C 2.084 178.148 176.300 -0.394 0.000 0.972 74 D CA 0.070 54.024 54.000 -0.076 0.000 0.837 74 D CB -0.330 40.589 40.800 0.198 0.000 0.989 74 D HN 0.115 nan 8.370 nan 0.000 0.469 75 L N 1.485 122.274 121.223 -0.723 0.000 2.051 75 L HA -0.212 4.128 4.340 0.000 0.000 0.214 75 L C 2.112 178.654 176.870 -0.547 0.000 1.076 75 L CA 2.020 56.224 54.840 -1.060 0.000 0.758 75 L CB -0.817 40.820 42.059 -0.703 0.000 0.890 75 L HN -0.088 nan 8.230 nan 0.000 0.433 76 A N -0.130 122.475 122.820 -0.359 0.000 1.930 76 A HA -0.185 4.135 4.320 0.000 0.000 0.215 76 A C 2.431 179.902 177.584 -0.187 0.000 1.176 76 A CA 1.083 52.973 52.037 -0.246 0.000 0.632 76 A CB -0.601 18.278 19.000 -0.202 0.000 0.819 76 A HN 0.506 nan 8.150 nan 0.000 0.445 77 R N -0.044 120.353 120.500 -0.171 0.000 2.091 77 R HA -0.230 4.110 4.340 0.000 0.000 0.238 77 R C 2.037 178.278 176.300 -0.099 0.000 1.136 77 R CA 2.110 58.147 56.100 -0.105 0.000 0.959 77 R CB -0.224 30.034 30.300 -0.069 0.000 0.856 77 R HN 0.536 nan 8.270 nan 0.000 0.437 78 E N 0.718 120.832 120.200 -0.144 0.000 2.028 78 E HA -0.139 4.211 4.350 0.000 0.000 0.191 78 E C 2.143 178.682 176.600 -0.102 0.000 0.988 78 E CA 1.393 57.733 56.400 -0.099 0.000 0.799 78 E CB -0.375 29.251 29.700 -0.124 0.000 0.755 78 E HN 0.400 nan 8.360 nan 0.000 0.447 79 L N 0.260 121.389 121.223 -0.156 0.000 2.081 79 L HA -0.223 4.117 4.340 0.000 0.000 0.212 79 L C 2.668 179.484 176.870 -0.091 0.000 1.080 79 L CA 1.735 56.497 54.840 -0.130 0.000 0.754 79 L CB -0.413 41.543 42.059 -0.171 0.000 0.893 79 L HN 0.133 nan 8.230 nan 0.000 0.433 80 R N -0.295 120.153 120.500 -0.086 0.000 2.115 80 R HA -0.118 4.222 4.340 0.000 0.000 0.230 80 R C 2.314 178.588 176.300 -0.044 0.000 1.111 80 R CA 1.111 57.174 56.100 -0.061 0.000 0.976 80 R CB -0.487 29.778 30.300 -0.058 0.000 0.870 80 R HN 0.365 nan 8.270 nan 0.000 0.445 81 I N 1.346 121.893 120.570 -0.040 0.000 2.181 81 I HA -0.285 3.885 4.170 0.000 0.000 0.247 81 I C 0.565 176.669 176.117 -0.022 0.000 1.081 81 I CA 1.290 62.575 61.300 -0.025 0.000 1.340 81 I CB 0.046 38.036 38.000 -0.017 0.000 1.036 81 I HN 0.125 nan 8.210 nan 0.000 0.417 82 R N 1.927 122.412 120.500 -0.025 0.000 2.640 82 R HA -0.069 4.271 4.340 0.000 0.000 0.270 82 R C 0.853 177.140 176.300 -0.022 0.000 1.024 82 R CA 0.225 56.312 56.100 -0.022 0.000 1.085 82 R CB 0.151 30.436 30.300 -0.023 0.000 0.963 82 R HN 0.410 nan 8.270 nan 0.000 0.426 83 D N 1.565 121.954 120.400 -0.018 0.000 2.103 83 D HA -0.110 4.530 4.640 0.000 0.000 0.199 83 D C 1.010 177.297 176.300 -0.021 0.000 0.978 83 D CA 1.115 55.104 54.000 -0.018 0.000 0.829 83 D CB 0.161 40.952 40.800 -0.014 0.000 0.981 83 D HN 0.468 nan 8.370 nan 0.000 0.464 84 N N 0.784 119.470 118.700 -0.022 0.000 2.520 84 N HA -0.053 4.687 4.740 0.000 0.000 0.185 84 N C 0.261 175.752 175.510 -0.031 0.000 1.068 84 N CA 0.132 53.166 53.050 -0.026 0.000 0.911 84 N CB 0.600 39.071 38.487 -0.026 0.000 0.961 84 N HN 0.027 nan 8.380 nan 0.000 0.446 85 V N 2.143 122.038 119.914 -0.032 0.000 2.405 85 V HA 0.113 4.233 4.120 0.000 0.000 0.264 85 V C 1.343 177.410 176.094 -0.046 0.000 1.048 85 V CA 0.066 62.341 62.300 -0.042 0.000 0.966 85 V CB 0.868 32.665 31.823 -0.044 0.000 1.015 85 V HN 0.101 nan 8.190 nan 0.000 0.477 86 R N 3.377 123.840 120.500 -0.062 0.000 2.237 86 R HA 0.313 4.653 4.340 0.000 0.000 0.195 86 R C 0.384 176.651 176.300 -0.055 0.000 0.956 86 R CA 0.145 56.211 56.100 -0.058 0.000 1.029 86 R CB 0.492 30.749 30.300 -0.073 0.000 0.972 86 R HN 0.468 nan 8.270 nan 0.000 0.493 87 R N 0.165 120.622 120.500 -0.073 0.000 2.643 87 R HA 0.365 4.705 4.340 0.000 0.000 0.269 87 R C -1.662 174.607 176.300 -0.051 0.000 1.037 87 R CA -0.629 55.441 56.100 -0.050 0.000 0.894 87 R CB 2.689 32.961 30.300 -0.046 0.000 1.238 87 R HN -0.183 nan 8.270 nan 0.000 0.459 88 V N 2.899 122.790 119.914 -0.037 0.000 2.568 88 V HA 0.354 4.474 4.120 0.000 0.000 0.276 88 V C -0.448 175.622 176.094 -0.040 0.000 1.002 88 V CA -0.505 61.763 62.300 -0.054 0.000 0.879 88 V CB 1.633 33.405 31.823 -0.086 0.000 1.040 88 V HN 0.704 nan 8.190 nan 0.000 0.457 89 M N 5.578 125.172 119.600 -0.010 0.000 2.044 89 M HA 0.564 5.044 4.480 0.000 0.000 0.333 89 M C -1.247 175.039 176.300 -0.023 0.000 1.004 89 M CA -0.454 54.846 55.300 0.000 0.000 0.954 89 M CB 1.251 33.885 32.600 0.055 0.000 1.468 89 M HN 0.388 nan 8.290 nan 0.000 0.414 90 V N 6.346 126.215 119.914 -0.074 0.000 2.304 90 V HA 0.272 4.392 4.120 0.000 0.000 0.262 90 V C 0.041 176.092 176.094 -0.072 0.000 1.061 90 V CA -0.552 61.678 62.300 -0.116 0.000 0.872 90 V CB 0.474 32.157 31.823 -0.232 0.000 1.077 90 V HN 0.643 nan 8.190 nan 0.000 0.480 91 V N 4.534 124.455 119.914 0.012 0.000 2.863 91 V HA 0.360 4.480 4.120 0.000 0.000 0.307 91 V C 0.395 176.585 176.094 0.161 0.000 1.061 91 V CA -0.727 61.615 62.300 0.071 0.000 1.024 91 V CB 1.958 33.841 31.823 0.100 0.000 1.049 91 V HN 0.807 nan 8.190 nan 0.000 0.471 92 K N 1.554 122.075 120.400 0.201 0.000 2.118 92 K HA 0.401 4.721 4.320 0.000 0.000 0.267 92 K C 0.095 176.784 176.600 0.147 0.000 0.991 92 K CA -0.368 56.089 56.287 0.284 0.000 0.916 92 K CB 1.049 33.697 32.500 0.247 0.000 1.041 92 K HN 0.767 nan 8.250 nan 0.000 0.455 93 S N 1.908 117.662 115.700 0.090 0.000 2.589 93 S HA 0.136 4.606 4.470 0.000 0.000 0.265 93 S C -0.640 174.001 174.600 0.069 0.000 1.342 93 S CA -0.374 57.874 58.200 0.080 0.000 1.005 93 S CB 0.801 64.029 63.200 0.046 0.000 0.909 93 S HN 0.557 nan 8.310 nan 0.000 0.555 94 Q N 0.087 119.936 119.800 0.082 0.000 2.479 94 Q HA 0.201 4.541 4.340 0.000 0.000 0.276 94 Q C -1.458 174.592 176.000 0.083 0.000 0.989 94 Q CA -0.596 55.253 55.803 0.076 0.000 0.864 94 Q CB 1.888 30.675 28.738 0.082 0.000 1.444 94 Q HN 0.622 nan 8.270 nan 0.000 0.388 95 E N 3.055 123.301 120.200 0.077 0.000 2.413 95 E HA 0.049 4.399 4.350 0.000 0.000 0.263 95 E C -1.990 174.667 176.600 0.095 0.000 1.015 95 E CA -1.162 55.281 56.400 0.072 0.000 0.916 95 E CB 0.223 29.959 29.700 0.060 0.000 0.947 95 E HN 0.247 nan 8.360 nan 0.000 0.440 96 P HA -0.045 nan 4.420 nan 0.000 0.268 96 P C -0.696 176.663 177.300 0.097 0.000 1.282 96 P CA 0.109 63.259 63.100 0.084 0.000 0.880 96 P CB -0.265 31.461 31.700 0.044 0.000 0.971 97 F N 5.644 125.602 119.950 0.014 0.000 2.636 97 F HA 0.027 4.554 4.527 0.000 0.000 0.338 97 F C 0.696 176.499 175.800 0.006 0.000 1.305 97 F CA -0.425 57.581 58.000 0.010 0.000 1.138 97 F CB -0.036 38.971 39.000 0.012 0.000 1.579 97 F HN 0.211 nan 8.300 nan 0.000 0.679 98 L N 5.735 126.863 121.223 -0.157 0.000 2.500 98 L HA 0.342 4.682 4.340 0.000 0.000 0.272 98 L C -0.145 176.596 176.870 -0.216 0.000 1.149 98 L CA 0.278 55.047 54.840 -0.117 0.000 0.897 98 L CB -0.538 41.457 42.059 -0.106 0.000 1.178 98 L HN 0.603 nan 8.230 nan 0.000 0.473 99 A N 4.594 127.388 122.820 -0.043 0.000 2.311 99 A HA 0.370 4.690 4.320 0.000 0.000 0.334 99 A C 0.730 178.313 177.584 -0.001 0.000 1.139 99 A CA -0.155 51.879 52.037 -0.006 0.000 0.830 99 A CB 0.524 19.646 19.000 0.204 0.000 1.234 99 A HN 0.940 nan 8.150 nan 0.000 0.483 100 N N -0.967 117.733 118.700 -0.001 0.000 2.758 100 N HA -0.158 4.582 4.740 0.000 0.000 0.248 100 N C 0.456 175.953 175.510 -0.022 0.000 1.076 100 N CA -0.029 53.019 53.050 -0.003 0.000 0.696 100 N CB -0.916 37.577 38.487 0.010 0.000 0.979 100 N HN 1.363 nan 8.380 nan 0.000 0.550 101 A N 0.000 122.793 122.820 -0.044 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 101 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486