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 3iuw_1_A DATA FIRST_RESID 4 DATA SEQUENCE QHPTIHTLKI ETEFFKAVKE RRKTFEIRKN DRNFQVGDIL ILEEYXNGXY DATA SEQUENCE LDDECEAEVI YITDYAQREG YVVLGIELH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.669 176.000 -0.552 0.000 1.003 4 Q CA 0.000 55.626 55.803 -0.295 0.000 1.022 4 Q CB 0.000 28.674 28.738 -0.107 0.000 1.108 5 H N -0.424 118.647 119.070 0.001 0.000 2.946 5 H HA 0.466 5.022 4.556 0.000 0.000 0.365 5 H C -2.293 173.039 175.328 0.006 0.000 1.197 5 H CA -1.611 54.441 56.048 0.006 0.000 1.131 5 H CB 1.365 31.130 29.762 0.004 0.000 1.849 5 H HN 0.392 nan 8.280 nan 0.000 0.555 6 P HA 0.053 nan 4.420 nan 0.000 0.266 6 P C -0.248 177.088 177.300 0.060 0.000 1.195 6 P CA 0.069 63.227 63.100 0.097 0.000 0.768 6 P CB 0.384 32.149 31.700 0.108 0.000 0.838 7 T N 2.769 117.328 114.554 0.008 0.000 2.919 7 T HA 0.283 4.633 4.350 0.000 0.000 0.302 7 T C 0.539 175.118 174.700 -0.201 0.000 1.031 7 T CA 0.063 62.079 62.100 -0.140 0.000 1.127 7 T CB 0.038 68.747 68.868 -0.264 0.000 0.952 7 T HN 0.195 nan 8.240 nan 0.000 0.540 8 I N 3.940 124.368 120.570 -0.235 0.000 2.330 8 I HA 0.266 4.436 4.170 0.000 0.000 0.289 8 I C 0.276 176.263 176.117 -0.216 0.000 1.001 8 I CA -0.726 60.495 61.300 -0.131 0.000 1.193 8 I CB 0.685 38.661 38.000 -0.039 0.000 1.345 8 I HN 0.538 nan 8.210 nan 0.000 0.461 9 H N 4.405 123.531 119.070 0.094 0.000 2.459 9 H HA 0.386 4.942 4.556 0.000 0.000 0.332 9 H C -0.591 174.801 175.328 0.107 0.000 1.094 9 H CA -0.604 55.506 56.048 0.103 0.000 1.224 9 H CB 1.882 31.766 29.762 0.203 0.000 1.449 9 H HN 0.393 nan 8.280 nan 0.000 0.484 10 T N 5.197 119.865 114.554 0.190 0.000 2.770 10 T HA 0.466 4.816 4.350 0.000 0.000 0.283 10 T C 0.279 175.068 174.700 0.148 0.000 0.988 10 T CA -0.601 61.588 62.100 0.149 0.000 0.957 10 T CB 0.491 69.418 68.868 0.098 0.000 0.930 10 T HN 0.278 nan 8.240 nan 0.000 0.443 11 L N 2.690 124.007 121.223 0.156 0.000 2.371 11 L HA 0.596 4.936 4.340 0.000 0.000 0.262 11 L C -0.071 176.881 176.870 0.136 0.000 1.006 11 L CA -1.254 53.664 54.840 0.130 0.000 0.818 11 L CB 2.256 44.395 42.059 0.134 0.000 1.354 11 L HN 0.335 nan 8.230 nan 0.000 0.415 12 K N 2.547 122.989 120.400 0.071 0.000 2.156 12 K HA 0.654 4.974 4.320 0.000 0.000 0.271 12 K C -1.127 175.541 176.600 0.113 0.000 0.995 12 K CA -0.662 55.668 56.287 0.072 0.000 0.890 12 K CB 1.904 34.230 32.500 -0.288 0.000 1.073 12 K HN 0.272 nan 8.250 nan 0.000 0.454 13 I N 2.410 123.116 120.570 0.227 0.000 2.533 13 I HA 0.196 4.366 4.170 0.000 0.000 0.290 13 I C 0.148 176.437 176.117 0.286 0.000 1.056 13 I CA -0.826 60.623 61.300 0.247 0.000 1.057 13 I CB 1.848 40.043 38.000 0.325 0.000 1.240 13 I HN 0.532 nan 8.210 nan 0.000 0.423 14 E N 3.202 123.598 120.200 0.326 0.000 2.383 14 E HA 0.127 4.477 4.350 0.000 0.000 0.264 14 E C 1.166 177.906 176.600 0.233 0.000 1.050 14 E CA 0.093 56.663 56.400 0.284 0.000 0.896 14 E CB 1.020 30.905 29.700 0.308 0.000 0.982 14 E HN 0.725 nan 8.360 nan 0.000 0.424 15 T N 0.146 114.764 114.554 0.107 0.000 2.620 15 T HA -0.331 4.019 4.350 0.000 0.000 0.267 15 T C 1.544 176.274 174.700 0.049 0.000 1.044 15 T CA 1.880 64.023 62.100 0.072 0.000 1.161 15 T CB -0.189 68.680 68.868 0.002 0.000 0.862 15 T HN 0.641 nan 8.240 nan 0.000 0.438 16 E N 0.481 120.603 120.200 -0.129 0.000 2.086 16 E HA -0.183 4.167 4.350 0.000 0.000 0.200 16 E C 1.857 178.275 176.600 -0.304 0.000 1.012 16 E CA 1.550 57.756 56.400 -0.323 0.000 0.812 16 E CB -0.237 29.080 29.700 -0.639 0.000 0.743 16 E HN 0.663 nan 8.360 nan 0.000 0.453 17 F N -0.553 119.437 119.950 0.066 0.000 2.234 17 F HA 0.018 4.544 4.527 -0.000 0.000 0.296 17 F C 2.075 177.908 175.800 0.055 0.000 1.089 17 F CA 0.542 58.560 58.000 0.030 0.000 1.343 17 F CB -0.735 38.277 39.000 0.019 0.000 1.040 17 F HN 0.071 nan 8.300 nan 0.000 0.498 18 F N 1.653 121.682 119.950 0.131 0.000 2.095 18 F HA -0.228 4.299 4.527 0.000 0.000 0.298 18 F C 2.242 178.055 175.800 0.021 0.000 1.104 18 F CA 1.859 59.900 58.000 0.068 0.000 1.232 18 F CB -0.417 38.620 39.000 0.062 0.000 0.987 18 F HN -0.187 nan 8.300 nan 0.000 0.475 19 K N -0.001 120.470 120.400 0.119 0.000 2.057 19 K HA -0.143 4.177 4.320 0.000 0.000 0.207 19 K C 2.284 178.838 176.600 -0.077 0.000 1.049 19 K CA 1.207 57.488 56.287 -0.009 0.000 0.931 19 K CB -0.566 31.951 32.500 0.029 0.000 0.714 19 K HN 0.361 nan 8.250 nan 0.000 0.440 20 A N 0.987 123.778 122.820 -0.047 0.000 1.933 20 A HA -0.113 4.207 4.320 0.000 0.000 0.218 20 A C 2.349 179.878 177.584 -0.092 0.000 1.175 20 A CA 1.315 53.320 52.037 -0.053 0.000 0.628 20 A CB -0.539 18.450 19.000 -0.018 0.000 0.814 20 A HN 0.069 nan 8.150 nan 0.000 0.444 21 V N 0.404 120.244 119.914 -0.124 0.000 2.307 21 V HA -0.216 3.904 4.120 0.000 0.000 0.245 21 V C 2.471 178.440 176.094 -0.208 0.000 1.045 21 V CA 2.041 64.238 62.300 -0.171 0.000 1.024 21 V CB -0.553 31.160 31.823 -0.182 0.000 0.651 21 V HN 0.436 nan 8.190 nan 0.000 0.449 22 K N 0.223 120.439 120.400 -0.308 0.000 2.152 22 K HA -0.179 4.142 4.320 0.000 0.000 0.206 22 K C 1.869 178.382 176.600 -0.145 0.000 1.048 22 K CA 1.372 57.494 56.287 -0.275 0.000 0.933 22 K CB -0.269 32.017 32.500 -0.356 0.000 0.721 22 K HN 0.585 nan 8.250 nan 0.000 0.447 23 E N 0.340 120.472 120.200 -0.114 0.000 2.502 23 E HA 0.023 4.373 4.350 0.000 0.000 0.194 23 E C -0.241 176.326 176.600 -0.055 0.000 1.062 23 E CA -0.140 56.219 56.400 -0.068 0.000 0.867 23 E CB 0.056 29.724 29.700 -0.054 0.000 0.888 23 E HN 0.164 nan 8.360 nan 0.000 0.510 24 R N -0.525 119.935 120.500 -0.066 0.000 3.770 24 R HA -0.257 4.084 4.340 0.000 0.000 0.305 24 R C 0.917 177.198 176.300 -0.032 0.000 1.184 24 R CA 0.565 56.636 56.100 -0.048 0.000 0.823 24 R CB -1.513 28.769 30.300 -0.030 0.000 1.285 24 R HN 0.186 nan 8.270 nan 0.000 0.499 25 R N 0.733 121.210 120.500 -0.039 0.000 2.112 25 R HA 0.064 4.404 4.340 0.000 0.000 0.216 25 R C 0.878 177.163 176.300 -0.024 0.000 1.080 25 R CA 0.552 56.641 56.100 -0.019 0.000 0.996 25 R CB 0.183 30.473 30.300 -0.016 0.000 0.902 25 R HN 0.025 nan 8.270 nan 0.000 0.449 26 K N 1.689 122.038 120.400 -0.084 0.000 2.281 26 K HA 0.081 4.401 4.320 0.000 0.000 0.272 26 K C -0.258 176.212 176.600 -0.217 0.000 1.048 26 K CA -0.019 56.138 56.287 -0.217 0.000 0.898 26 K CB 1.184 33.528 32.500 -0.260 0.000 1.128 26 K HN -0.024 nan 8.250 nan 0.000 0.460 27 T N 1.316 115.792 114.554 -0.132 0.000 3.228 27 T HA 0.275 4.626 4.350 0.000 0.000 0.278 27 T C -0.269 174.496 174.700 0.108 0.000 1.014 27 T CA -0.619 61.481 62.100 0.000 0.000 0.904 27 T CB -0.690 68.221 68.868 0.072 0.000 1.110 27 T HN 0.400 nan 8.240 nan 0.000 0.541 28 F N -1.383 118.554 119.950 -0.021 0.000 2.686 28 F HA 0.931 5.458 4.527 0.000 0.000 0.311 28 F C -1.193 174.579 175.800 -0.047 0.000 1.128 28 F CA -1.551 56.431 58.000 -0.029 0.000 0.946 28 F CB 1.341 40.334 39.000 -0.013 0.000 1.336 28 F HN -0.026 nan 8.300 nan 0.000 0.457 29 E N 1.268 121.527 120.200 0.099 0.000 2.292 29 E HA 0.641 4.991 4.350 0.000 0.000 0.272 29 E C -1.900 174.742 176.600 0.069 0.000 0.881 29 E CA -0.532 55.853 56.400 -0.024 0.000 0.754 29 E CB 1.956 31.587 29.700 -0.114 0.000 1.201 29 E HN 0.725 nan 8.360 nan 0.000 0.425 30 I N 4.654 125.261 120.570 0.063 0.000 2.330 30 I HA 0.559 4.729 4.170 0.000 0.000 0.289 30 I C -0.053 176.111 176.117 0.077 0.000 1.001 30 I CA -0.726 60.633 61.300 0.097 0.000 1.193 30 I CB 0.865 38.937 38.000 0.120 0.000 1.345 30 I HN 0.214 nan 8.210 nan 0.000 0.461 31 R N 4.513 125.069 120.500 0.094 0.000 2.707 31 R HA 0.424 4.765 4.340 0.000 0.000 0.272 31 R C -0.943 175.357 176.300 -0.000 0.000 1.011 31 R CA -1.180 54.958 56.100 0.063 0.000 0.893 31 R CB 2.100 32.386 30.300 -0.023 0.000 1.233 31 R HN 0.376 nan 8.270 nan 0.000 0.464 32 K N 1.724 121.990 120.400 -0.223 0.000 2.448 32 K HA 0.014 4.334 4.320 0.000 0.000 0.278 32 K C 0.376 176.936 176.600 -0.066 0.000 1.009 32 K CA 0.017 56.047 56.287 -0.428 0.000 0.995 32 K CB 0.367 32.600 32.500 -0.445 0.000 0.917 32 K HN 0.354 nan 8.250 nan 0.000 0.481 33 N N 3.267 121.937 118.700 -0.050 0.000 3.298 33 N HA -0.039 4.701 4.740 0.000 0.000 0.292 33 N C -0.292 175.173 175.510 -0.074 0.000 1.271 33 N CA -0.202 52.882 53.050 0.058 0.000 1.184 33 N CB 0.013 38.554 38.487 0.090 0.000 1.452 33 N HN 0.357 nan 8.380 nan 0.000 0.534 34 D N -0.736 119.591 120.400 -0.123 0.000 2.340 34 D HA 0.052 4.692 4.640 0.000 0.000 0.217 34 D C 0.656 176.831 176.300 -0.208 0.000 1.081 34 D CA 0.144 54.060 54.000 -0.140 0.000 0.842 34 D CB 0.116 40.848 40.800 -0.114 0.000 0.934 34 D HN 0.291 nan 8.370 nan 0.000 0.511 35 R N -0.218 120.041 120.500 -0.402 0.000 2.472 35 R HA 0.120 4.460 4.340 0.000 0.000 0.279 35 R C -0.066 175.987 176.300 -0.411 0.000 0.953 35 R CA -0.330 55.470 56.100 -0.499 0.000 1.088 35 R CB -0.127 29.621 30.300 -0.919 0.000 1.197 35 R HN -0.093 nan 8.270 nan 0.000 0.536 36 N N 1.265 119.791 118.700 -0.290 0.000 2.714 36 N HA -0.207 4.533 4.740 0.000 0.000 0.253 36 N C -1.164 174.301 175.510 -0.075 0.000 1.024 36 N CA 0.337 53.314 53.050 -0.122 0.000 0.726 36 N CB -1.292 37.159 38.487 -0.059 0.000 0.908 36 N HN 0.087 nan 8.380 nan 0.000 0.542 37 F N 0.603 120.521 119.950 -0.055 0.000 2.572 37 F HA 0.188 4.716 4.527 0.000 0.000 0.370 37 F C 1.446 177.244 175.800 -0.003 0.000 1.103 37 F CA 0.510 58.464 58.000 -0.076 0.000 1.286 37 F CB 0.529 39.428 39.000 -0.169 0.000 1.105 37 F HN 0.145 nan 8.300 nan 0.000 0.583 38 Q N 1.813 121.761 119.800 0.247 0.000 2.377 38 Q HA 0.409 4.750 4.340 0.000 0.000 0.271 38 Q C -0.741 175.335 176.000 0.128 0.000 1.077 38 Q CA -1.065 54.824 55.803 0.144 0.000 0.820 38 Q CB 2.432 31.242 28.738 0.120 0.000 1.347 38 Q HN 0.336 nan 8.270 nan 0.000 0.444 39 V N 1.269 121.226 119.914 0.073 0.000 2.694 39 V HA 0.233 4.354 4.120 0.000 0.000 0.306 39 V C 1.404 177.550 176.094 0.086 0.000 1.054 39 V CA 2.043 64.383 62.300 0.067 0.000 1.161 39 V CB 0.328 32.175 31.823 0.041 0.000 0.916 39 V HN 1.106 nan 8.190 nan 0.000 0.490 40 G N 3.726 112.585 108.800 0.097 0.000 2.254 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 40 G C -0.009 174.967 174.900 0.128 0.000 1.003 40 G CA 0.026 45.190 45.100 0.106 0.000 0.622 40 G HN 0.673 nan 8.290 nan 0.000 0.507 41 D N 0.948 121.444 120.400 0.160 0.000 2.378 41 D HA 0.445 5.085 4.640 0.000 0.000 0.238 41 D C 0.865 177.281 176.300 0.194 0.000 1.180 41 D CA 0.181 54.309 54.000 0.213 0.000 0.895 41 D CB 0.647 41.680 40.800 0.389 0.000 1.192 41 D HN 0.176 nan 8.370 nan 0.000 0.438 42 I N 1.678 122.363 120.570 0.192 0.000 2.377 42 I HA 0.252 4.422 4.170 0.000 0.000 0.293 42 I C -0.076 176.161 176.117 0.199 0.000 0.987 42 I CA -0.516 60.872 61.300 0.145 0.000 1.185 42 I CB 1.010 39.080 38.000 0.115 0.000 1.341 42 I HN 0.118 nan 8.210 nan 0.000 0.455 43 L N 6.715 128.019 121.223 0.135 0.000 2.296 43 L HA 0.549 4.889 4.340 0.000 0.000 0.286 43 L C -0.209 176.729 176.870 0.112 0.000 1.023 43 L CA -0.551 54.381 54.840 0.154 0.000 0.812 43 L CB 1.732 43.844 42.059 0.089 0.000 1.223 43 L HN 0.369 nan 8.230 nan 0.000 0.421 44 I N 4.892 125.545 120.570 0.140 0.000 2.307 44 I HA 0.280 4.451 4.170 0.000 0.000 0.289 44 I C -0.382 175.834 176.117 0.166 0.000 1.021 44 I CA -0.261 61.120 61.300 0.136 0.000 1.224 44 I CB 0.994 39.069 38.000 0.124 0.000 1.376 44 I HN 0.392 nan 8.210 nan 0.000 0.470 45 L N 7.293 128.631 121.223 0.190 0.000 2.262 45 L HA 0.417 4.757 4.340 0.000 0.000 0.288 45 L C 0.002 177.069 176.870 0.329 0.000 1.035 45 L CA -0.421 54.566 54.840 0.245 0.000 0.820 45 L CB 0.741 42.942 42.059 0.236 0.000 1.204 45 L HN 0.564 nan 8.230 nan 0.000 0.424 46 E N 3.123 123.498 120.200 0.291 0.000 2.156 46 E HA 0.183 4.533 4.350 0.000 0.000 0.279 46 E C -0.673 176.036 176.600 0.181 0.000 0.965 46 E CA -0.519 56.041 56.400 0.267 0.000 0.789 46 E CB 2.197 32.117 29.700 0.367 0.000 1.098 46 E HN 0.451 nan 8.360 nan 0.000 0.397 47 E N 3.336 123.374 120.200 -0.271 0.000 2.257 47 E HA 0.108 4.459 4.350 0.000 0.000 0.278 47 E C -1.241 175.191 176.600 -0.279 0.000 1.049 47 E CA 0.048 56.138 56.400 -0.517 0.000 0.876 47 E CB 0.459 29.397 29.700 -1.271 0.000 1.035 47 E HN 0.376 nan 8.360 nan 0.000 0.419 54 L N 5.281 125.935 121.223 -0.948 0.000 2.741 54 L HA 0.219 4.559 4.340 0.000 0.000 0.237 54 L C -0.070 176.293 176.870 -0.844 0.000 1.178 54 L CA 0.274 54.689 54.840 -0.708 0.000 0.973 54 L CB -0.020 41.767 42.059 -0.453 0.000 1.255 54 L HN 0.783 nan 8.230 nan 0.000 0.498 55 D N 0.145 119.624 120.400 -1.535 0.000 2.870 55 D HA -0.200 4.441 4.640 0.000 0.000 0.228 55 D C 0.008 176.041 176.300 -0.445 0.000 1.147 55 D CA 1.040 54.497 54.000 -0.905 0.000 0.757 55 D CB -0.719 39.835 40.800 -0.410 0.000 1.091 55 D HN 0.381 nan 8.370 nan 0.000 0.429 56 D N 0.128 120.241 120.400 -0.478 0.000 2.596 56 D HA 0.475 5.115 4.640 0.000 0.000 0.234 56 D C -0.822 175.390 176.300 -0.147 0.000 1.181 56 D CA -0.336 53.531 54.000 -0.221 0.000 0.856 56 D CB 1.578 42.251 40.800 -0.212 0.000 1.498 56 D HN 0.079 nan 8.370 nan 0.000 0.446 57 E N -0.314 119.976 120.200 0.151 0.000 2.429 57 E HA 0.564 4.914 4.350 0.000 0.000 0.280 57 E C -1.002 175.851 176.600 0.422 0.000 1.068 57 E CA -0.830 55.767 56.400 0.327 0.000 0.837 57 E CB 1.086 30.918 29.700 0.221 0.000 1.357 57 E HN 0.628 nan 8.360 nan 0.000 0.455 58 C N -1.409 118.107 119.300 0.359 0.000 3.291 58 C HA 0.836 5.296 4.460 0.000 0.000 0.316 58 C C -0.753 174.306 174.990 0.115 0.000 1.391 58 C CA -0.708 58.405 59.018 0.158 0.000 1.394 58 C CB 1.507 29.241 27.740 -0.009 0.000 1.744 58 C HN 0.958 nan 8.230 nan 0.000 0.461 59 E N 0.741 120.979 120.200 0.063 0.000 2.222 59 E HA 0.719 5.069 4.350 0.000 0.000 0.267 59 E C -0.835 175.703 176.600 -0.104 0.000 0.884 59 E CA -0.382 56.038 56.400 0.034 0.000 0.764 59 E CB 1.975 31.736 29.700 0.102 0.000 1.169 59 E HN 1.271 nan 8.360 nan 0.000 0.413 60 A N 3.751 126.463 122.820 -0.179 0.000 2.515 60 A HA 0.405 4.726 4.320 0.000 0.000 0.298 60 A C -1.129 176.262 177.584 -0.321 0.000 1.059 60 A CA -0.728 51.102 52.037 -0.345 0.000 0.698 60 A CB 1.685 20.582 19.000 -0.172 0.000 1.289 60 A HN 0.723 nan 8.150 nan 0.000 0.404 61 E N 1.273 121.229 120.200 -0.406 0.000 2.249 61 E HA 0.492 4.843 4.350 0.000 0.000 0.280 61 E C -1.016 175.568 176.600 -0.026 0.000 1.016 61 E CA -0.532 55.800 56.400 -0.114 0.000 0.830 61 E CB 1.247 30.971 29.700 0.039 0.000 1.081 61 E HN 0.411 nan 8.360 nan 0.000 0.395 62 V N 7.196 127.128 119.914 0.031 0.000 2.415 62 V HA 0.023 4.143 4.120 0.000 0.000 0.267 62 V C 1.077 177.211 176.094 0.066 0.000 1.042 62 V CA 0.339 62.660 62.300 0.034 0.000 1.000 62 V CB 0.116 31.962 31.823 0.038 0.000 1.015 62 V HN 0.657 nan 8.190 nan 0.000 0.478 63 I N 2.099 122.719 120.570 0.083 0.000 4.057 63 I HA 0.450 4.620 4.170 0.000 0.000 0.334 63 I C 0.160 176.392 176.117 0.191 0.000 1.308 63 I CA 0.181 61.551 61.300 0.117 0.000 1.125 63 I CB 0.322 38.386 38.000 0.106 0.000 1.034 63 I HN 0.490 nan 8.210 nan 0.000 0.401 64 Y N 1.200 121.507 120.300 0.012 0.000 2.565 64 Y HA 0.695 5.245 4.550 0.000 0.000 0.330 64 Y C -1.777 174.124 175.900 0.001 0.000 1.150 64 Y CA -1.294 56.810 58.100 0.008 0.000 1.055 64 Y CB 1.671 40.132 38.460 0.001 0.000 1.337 64 Y HN -0.065 nan 8.280 nan 0.000 0.457 65 I N 3.982 124.221 120.570 -0.551 0.000 2.686 65 I HA 0.605 4.775 4.170 0.000 0.000 0.295 65 I C -0.868 174.964 176.117 -0.475 0.000 1.114 65 I CA -0.801 60.298 61.300 -0.335 0.000 1.038 65 I CB 2.582 40.479 38.000 -0.171 0.000 1.238 65 I HN 0.649 nan 8.210 nan 0.000 0.420 66 T N 1.685 116.135 114.554 -0.173 0.000 2.932 66 T HA 0.262 4.612 4.350 0.000 0.000 0.318 66 T C -0.982 173.739 174.700 0.035 0.000 1.265 66 T CA -0.526 61.538 62.100 -0.060 0.000 1.036 66 T CB 1.386 70.300 68.868 0.077 0.000 1.209 66 T HN 0.792 nan 8.240 nan 0.000 0.484 67 D N 1.733 122.169 120.400 0.060 0.000 2.402 67 D HA 0.075 4.715 4.640 0.000 0.000 0.216 67 D C 0.198 176.553 176.300 0.093 0.000 1.128 67 D CA -0.351 53.693 54.000 0.073 0.000 0.833 67 D CB -0.523 40.306 40.800 0.049 0.000 0.971 67 D HN 0.511 nan 8.370 nan 0.000 0.503 68 Y N 2.282 122.588 120.300 0.011 0.000 2.802 68 Y HA 0.172 4.722 4.550 0.000 0.000 0.333 68 Y C 1.414 177.314 175.900 0.000 0.000 1.244 68 Y CA 0.984 59.089 58.100 0.009 0.000 1.558 68 Y CB 0.183 38.654 38.460 0.018 0.000 1.233 68 Y HN 0.293 nan 8.280 nan 0.000 0.547 69 A N 3.313 125.845 122.820 -0.480 0.000 2.910 69 A HA -0.267 4.053 4.320 0.000 0.000 0.267 69 A C 0.460 177.965 177.584 -0.131 0.000 1.310 69 A CA 1.187 53.014 52.037 -0.350 0.000 0.934 69 A CB -1.833 16.947 19.000 -0.367 0.000 1.057 69 A HN 0.715 nan 8.150 nan 0.000 0.742 70 Q N -0.172 119.593 119.800 -0.058 0.000 2.260 70 Q HA 0.488 4.828 4.340 0.000 0.000 0.238 70 Q C 0.712 176.711 176.000 -0.002 0.000 0.948 70 Q CA -0.435 55.363 55.803 -0.009 0.000 0.895 70 Q CB 0.578 29.359 28.738 0.071 0.000 1.218 70 Q HN 0.667 nan 8.270 nan 0.000 0.470 71 R N 0.667 121.157 120.500 -0.016 0.000 2.784 71 R HA 0.018 4.359 4.340 0.000 0.000 0.266 71 R C 0.331 176.737 176.300 0.177 0.000 1.044 71 R CA -0.171 55.943 56.100 0.022 0.000 1.151 71 R CB 0.303 30.529 30.300 -0.123 0.000 1.037 71 R HN 0.562 nan 8.270 nan 0.000 0.478 72 E N 0.512 120.797 120.200 0.142 0.000 2.558 72 E HA -0.073 4.277 4.350 0.000 0.000 0.255 72 E C 0.577 177.271 176.600 0.157 0.000 0.968 72 E CA 0.989 57.460 56.400 0.119 0.000 0.939 72 E CB 0.158 29.901 29.700 0.071 0.000 0.921 72 E HN 0.746 nan 8.360 nan 0.000 0.477 73 G N 3.342 112.186 108.800 0.074 0.000 2.199 73 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 73 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 73 G C -0.415 174.419 174.900 -0.109 0.000 0.982 73 G CA 0.385 45.466 45.100 -0.032 0.000 0.632 73 G HN 0.548 nan 8.290 nan 0.000 0.529 74 Y N 0.088 120.397 120.300 0.015 0.000 2.352 74 Y HA 0.578 5.128 4.550 0.001 0.000 0.326 74 Y C 0.797 176.707 175.900 0.018 0.000 1.166 74 Y CA -0.244 57.867 58.100 0.019 0.000 1.182 74 Y CB 1.935 40.400 38.460 0.008 0.000 1.216 74 Y HN 0.600 nan 8.280 nan 0.000 0.474 75 V N -0.423 119.585 119.914 0.156 0.000 3.078 75 V HA 0.784 4.904 4.120 0.000 0.000 0.311 75 V C -1.253 174.886 176.094 0.075 0.000 1.138 75 V CA -1.168 61.185 62.300 0.088 0.000 1.007 75 V CB 1.625 33.471 31.823 0.040 0.000 1.045 75 V HN 0.404 nan 8.190 nan 0.000 0.432 76 V N 3.525 123.473 119.914 0.056 0.000 2.370 76 V HA 0.470 4.590 4.120 0.000 0.000 0.283 76 V C -0.078 176.039 176.094 0.039 0.000 1.023 76 V CA -0.403 61.934 62.300 0.060 0.000 0.857 76 V CB 1.113 32.960 31.823 0.040 0.000 0.985 76 V HN 0.756 nan 8.190 nan 0.000 0.443 77 L N 4.696 125.921 121.223 0.004 0.000 2.257 77 L HA 0.574 4.914 4.340 0.000 0.000 0.290 77 L C 1.030 177.953 176.870 0.089 0.000 1.044 77 L CA -0.238 54.578 54.840 -0.039 0.000 0.810 77 L CB 1.120 43.041 42.059 -0.230 0.000 1.193 77 L HN 0.768 nan 8.230 nan 0.000 0.425 78 G N 4.945 113.838 108.800 0.155 0.000 2.364 78 G HA2 0.516 4.476 3.960 0.000 0.000 0.267 78 G HA3 0.516 4.476 3.960 0.000 0.000 0.267 78 G C -0.354 174.603 174.900 0.094 0.000 1.233 78 G CA -0.310 44.895 45.100 0.175 0.000 0.885 78 G HN 0.664 nan 8.290 nan 0.000 0.490 79 I N -0.694 119.913 120.570 0.062 0.000 2.608 79 I HA 0.748 4.918 4.170 0.000 0.000 0.295 79 I C -0.966 175.144 176.117 -0.012 0.000 1.049 79 I CA -1.371 59.929 61.300 -0.000 0.000 1.063 79 I CB 2.748 40.722 38.000 -0.045 0.000 1.248 79 I HN 0.362 nan 8.210 nan 0.000 0.424 80 E N 5.249 125.425 120.200 -0.039 0.000 2.114 80 E HA 0.397 4.747 4.350 0.000 0.000 0.266 80 E C -1.281 175.251 176.600 -0.112 0.000 0.896 80 E CA -0.736 55.648 56.400 -0.027 0.000 0.750 80 E CB 1.458 31.183 29.700 0.041 0.000 1.121 80 E HN 0.715 nan 8.360 nan 0.000 0.413 81 L N 5.187 126.370 121.223 -0.067 0.000 2.490 81 L HA 0.209 4.549 4.340 0.000 0.000 0.274 81 L C -0.575 176.328 176.870 0.055 0.000 1.201 81 L CA 0.741 55.538 54.840 -0.072 0.000 0.869 81 L CB 0.173 42.200 42.059 -0.053 0.000 1.123 81 L HN 0.744 nan 8.230 nan 0.000 0.484 82 H N 0.000 119.070 119.070 0.000 0.000 2.539 82 H HA 0.000 4.556 4.556 0.000 0.000 0.296 82 H CA 0.000 56.052 56.048 0.007 0.000 1.023 82 H CB 0.000 29.773 29.762 0.019 0.000 1.292 82 H HN 0.000 nan 8.280 nan 0.000 0.496