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 1kpc_1_B DATA FIRST_RESID 16 DATA SEQUENCE DTIFGKIIRK EIPAKIIFED DRCLAFHDIS PQAPTHFLVI PKKHISQISV DATA SEQUENCE AEDDDESLLG HLMIVGKKCA ADLGLNKGYR MVVNEGSDGG QSVYHVHLHV DATA SEQUENCE LGGRQMHWPP G 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.266 176.300 -0.057 0.000 2.045 16 D CA 0.000 53.952 54.000 -0.080 0.000 0.868 16 D CB 0.000 nan 40.800 nan 0.000 0.688 17 T N -2.008 112.498 114.554 -0.080 0.000 2.807 17 T HA 0.564 4.914 4.350 0.000 0.000 0.277 17 T C 1.558 176.226 174.700 -0.054 0.000 1.006 17 T CA 0.328 62.387 62.100 -0.068 0.000 1.006 17 T CB 0.979 69.791 68.868 -0.093 0.000 1.274 17 T HN 1.181 nan 8.240 nan 0.000 0.569 18 I N -1.687 118.840 120.570 -0.071 0.000 2.493 18 I HA 0.053 4.223 4.170 0.000 0.000 0.254 18 I C 1.811 178.005 176.117 0.127 0.000 1.160 18 I CA 1.245 62.546 61.300 0.001 0.000 1.445 18 I CB -0.849 37.151 38.000 -0.001 0.000 1.086 18 I HN 0.285 nan 8.210 nan 0.000 0.433 19 F N 2.770 122.634 119.950 -0.144 0.000 2.234 19 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 19 F C 2.695 178.335 175.800 -0.267 0.000 1.087 19 F CA 0.729 58.590 58.000 -0.231 0.000 1.340 19 F CB -1.503 37.262 39.000 -0.392 0.000 1.031 19 F HN 0.127 nan 8.300 nan 0.000 0.500 20 G N 0.217 109.016 108.800 -0.001 0.000 2.414 20 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 20 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 20 G C 1.731 176.609 174.900 -0.036 0.000 1.188 20 G CA 0.497 45.585 45.100 -0.019 0.000 0.783 20 G HN 0.278 nan 8.290 nan 0.000 0.537 21 K N -0.047 120.331 120.400 -0.036 0.000 2.280 21 K HA 0.154 4.474 4.320 0.000 0.000 0.202 21 K C 2.236 178.784 176.600 -0.087 0.000 1.047 21 K CA 0.437 56.695 56.287 -0.048 0.000 0.942 21 K CB -0.087 32.392 32.500 -0.035 0.000 0.739 21 K HN 0.320 nan 8.250 nan 0.000 0.457 22 I N 0.653 121.149 120.570 -0.123 0.000 2.277 22 I HA -0.215 3.955 4.170 0.000 0.000 0.243 22 I C 2.130 178.085 176.117 -0.270 0.000 1.094 22 I CA 1.144 62.290 61.300 -0.256 0.000 1.393 22 I CB -0.058 37.686 38.000 -0.426 0.000 1.078 22 I HN 0.113 nan 8.210 nan 0.000 0.417 23 I N 0.438 120.886 120.570 -0.203 0.000 2.286 23 I HA -0.267 3.903 4.170 0.000 0.000 0.248 23 I C 2.256 178.313 176.117 -0.099 0.000 1.115 23 I CA 1.309 62.525 61.300 -0.140 0.000 1.392 23 I CB -0.264 37.707 38.000 -0.048 0.000 1.065 23 I HN 0.131 nan 8.210 nan 0.000 0.418 24 R N 0.573 121.025 120.500 -0.080 0.000 2.323 24 R HA -0.062 4.278 4.340 0.000 0.000 0.198 24 R C 0.441 176.700 176.300 -0.069 0.000 0.988 24 R CA 0.144 56.209 56.100 -0.058 0.000 1.041 24 R CB 0.137 30.413 30.300 -0.040 0.000 0.926 24 R HN 0.011 nan 8.270 nan 0.000 0.476 25 K N -0.669 119.672 120.400 -0.097 0.000 3.407 25 K HA -0.242 4.078 4.320 0.000 0.000 0.312 25 K C 0.470 177.027 176.600 -0.072 0.000 1.302 25 K CA 1.325 57.556 56.287 -0.093 0.000 0.931 25 K CB -1.638 30.816 32.500 -0.077 0.000 1.257 25 K HN 0.386 nan 8.250 nan 0.000 0.454 26 E N -0.064 120.097 120.200 -0.065 0.000 2.072 26 E HA -0.045 4.305 4.350 0.000 0.000 0.191 26 E C 1.043 177.614 176.600 -0.048 0.000 0.985 26 E CA 1.473 57.844 56.400 -0.048 0.000 0.801 26 E CB 0.032 29.707 29.700 -0.041 0.000 0.750 26 E HN 0.650 nan 8.360 nan 0.000 0.452 27 I N -1.775 118.759 120.570 -0.060 0.000 2.646 27 I HA 0.473 4.643 4.170 0.000 0.000 0.299 27 I C -2.554 173.521 176.117 -0.070 0.000 1.036 27 I CA -2.880 58.390 61.300 -0.051 0.000 1.074 27 I CB 1.814 39.793 38.000 -0.036 0.000 1.258 27 I HN -0.249 nan 8.210 nan 0.000 0.430 28 P HA 0.316 nan 4.420 nan 0.000 0.270 28 P C -0.701 176.559 177.300 -0.066 0.000 1.227 28 P CA -0.052 63.016 63.100 -0.054 0.000 0.788 28 P CB 0.893 32.576 31.700 -0.028 0.000 0.926 29 A N 0.562 123.344 122.820 -0.063 0.000 2.590 29 A HA 0.322 4.642 4.320 0.000 0.000 0.296 29 A C -0.679 176.923 177.584 0.030 0.000 1.050 29 A CA -0.769 51.244 52.037 -0.040 0.000 0.697 29 A CB 1.079 19.921 19.000 -0.263 0.000 1.277 29 A HN 0.389 nan 8.150 nan 0.000 0.411 30 K N 2.597 123.083 120.400 0.143 0.000 2.187 30 K HA 0.261 4.581 4.320 0.000 0.000 0.242 30 K C -0.274 176.482 176.600 0.259 0.000 1.179 30 K CA 0.043 56.444 56.287 0.191 0.000 1.097 30 K CB -0.480 32.153 32.500 0.222 0.000 1.634 30 K HN 0.628 nan 8.250 nan 0.000 0.335 31 I N 3.449 124.093 120.570 0.124 0.000 2.618 31 I HA -0.092 4.078 4.170 0.000 0.000 0.284 31 I C 1.574 177.725 176.117 0.056 0.000 1.146 31 I CA 0.246 61.597 61.300 0.085 0.000 1.425 31 I CB 0.566 38.557 38.000 -0.015 0.000 1.383 31 I HN 0.410 nan 8.210 nan 0.000 0.562 32 I N 5.553 126.127 120.570 0.006 0.000 3.300 32 I HA 0.167 4.337 4.170 0.000 0.000 0.279 32 I C 0.076 176.222 176.117 0.048 0.000 1.172 32 I CA 0.474 61.731 61.300 -0.073 0.000 1.431 32 I CB 0.477 38.266 38.000 -0.352 0.000 1.240 32 I HN 0.466 nan 8.210 nan 0.000 0.453 33 F N 0.629 120.522 119.950 -0.095 0.000 2.725 33 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 33 F C -1.426 174.362 175.800 -0.021 0.000 1.132 33 F CA -0.627 57.335 58.000 -0.064 0.000 0.957 33 F CB 1.344 40.288 39.000 -0.092 0.000 1.286 33 F HN -0.138 nan 8.300 nan 0.000 0.440 34 E N 3.002 122.531 120.200 -1.118 0.000 2.366 34 E HA 0.498 4.848 4.350 0.000 0.000 0.278 34 E C -2.149 173.809 176.600 -1.071 0.000 0.923 34 E CA -0.620 55.326 56.400 -0.756 0.000 0.761 34 E CB 2.420 31.905 29.700 -0.358 0.000 1.231 34 E HN 0.711 nan 8.360 nan 0.000 0.443 35 D N 0.936 121.057 120.400 -0.464 0.000 2.867 35 D HA 0.132 4.772 4.640 0.000 0.000 0.308 35 D C 0.345 176.613 176.300 -0.052 0.000 1.202 35 D CA -0.397 53.490 54.000 -0.188 0.000 1.035 35 D CB 0.045 40.928 40.800 0.138 0.000 1.427 35 D HN 0.409 nan 8.370 nan 0.000 0.570 36 D N -0.846 119.556 120.400 0.004 0.000 2.347 36 D HA -0.119 4.521 4.640 0.000 0.000 0.215 36 D C 1.027 177.347 176.300 0.033 0.000 0.976 36 D CA 0.527 54.530 54.000 0.004 0.000 0.884 36 D CB 0.084 40.883 40.800 -0.002 0.000 0.915 36 D HN 0.572 nan 8.370 nan 0.000 0.526 37 R N -0.017 120.529 120.500 0.077 0.000 2.446 37 R HA 0.297 4.637 4.340 0.000 0.000 0.254 37 R C 0.618 177.021 176.300 0.172 0.000 0.918 37 R CA -0.131 56.031 56.100 0.104 0.000 1.069 37 R CB -0.096 30.243 30.300 0.065 0.000 1.194 37 R HN 0.289 nan 8.270 nan 0.000 0.534 38 C N -0.831 118.584 119.300 0.192 0.000 3.311 38 C HA 0.802 5.262 4.460 0.000 0.000 0.325 38 C C -1.738 173.341 174.990 0.148 0.000 1.352 38 C CA -1.302 57.840 59.018 0.207 0.000 1.308 38 C CB 1.519 29.427 27.740 0.280 0.000 1.619 38 C HN 0.318 nan 8.230 nan 0.000 0.469 39 L N 2.045 123.366 121.223 0.163 0.000 2.436 39 L HA 0.863 5.203 4.340 0.000 0.000 0.268 39 L C -0.151 176.882 176.870 0.273 0.000 0.974 39 L CA -0.209 54.724 54.840 0.156 0.000 0.826 39 L CB 1.737 43.837 42.059 0.068 0.000 1.291 39 L HN 1.423 nan 8.230 nan 0.000 0.406 40 A N 4.401 127.381 122.820 0.267 0.000 2.342 40 A HA 0.927 5.247 4.320 0.000 0.000 0.323 40 A C -1.351 176.379 177.584 0.243 0.000 1.125 40 A CA -0.328 51.822 52.037 0.190 0.000 0.785 40 A CB 0.712 19.770 19.000 0.096 0.000 1.221 40 A HN 0.877 nan 8.150 nan 0.000 0.463 41 F N -0.609 119.276 119.950 -0.108 0.000 2.725 41 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 41 F C -0.636 175.106 175.800 -0.098 0.000 1.132 41 F CA -1.138 56.779 58.000 -0.138 0.000 0.957 41 F CB 0.546 39.489 39.000 -0.096 0.000 1.286 41 F HN 0.597 nan 8.300 nan 0.000 0.440 42 H N 1.627 120.756 119.070 0.099 0.000 2.897 42 H HA 0.055 4.611 4.556 0.000 0.000 0.347 42 H C -0.484 174.800 175.328 -0.073 0.000 1.068 42 H CA 0.610 56.680 56.048 0.036 0.000 1.426 42 H CB 0.993 30.793 29.762 0.063 0.000 1.410 42 H HN 0.655 nan 8.280 nan 0.000 0.597 43 D N 2.766 123.107 120.400 -0.098 0.000 2.390 43 D HA -0.025 4.615 4.640 0.000 0.000 0.249 43 D C 1.629 177.891 176.300 -0.064 0.000 1.144 43 D CA -0.314 53.542 54.000 -0.239 0.000 0.880 43 D CB 0.798 41.143 40.800 -0.758 0.000 1.182 43 D HN 0.565 nan 8.370 nan 0.000 0.451 44 I N 0.822 121.403 120.570 0.020 0.000 2.335 44 I HA -0.156 4.014 4.170 0.000 0.000 0.251 44 I C 0.705 176.835 176.117 0.022 0.000 1.129 44 I CA 0.663 61.991 61.300 0.046 0.000 1.402 44 I CB -0.186 37.856 38.000 0.071 0.000 1.069 44 I HN 0.014 nan 8.210 nan 0.000 0.424 45 S N 3.558 119.263 115.700 0.008 0.000 2.252 45 S HA 0.380 4.850 4.470 0.000 0.000 0.180 45 S C -2.340 172.284 174.600 0.040 0.000 1.534 45 S CA -1.090 57.131 58.200 0.035 0.000 1.141 45 S CB 0.390 63.624 63.200 0.056 0.000 1.122 45 S HN 0.241 nan 8.310 nan 0.000 0.475 46 P HA 0.134 nan 4.420 nan 0.000 0.271 46 P C -0.173 177.286 177.300 0.264 0.000 1.220 46 P CA -0.155 63.024 63.100 0.132 0.000 0.768 46 P CB 0.786 32.549 31.700 0.105 0.000 0.848 47 Q N 0.784 120.870 119.800 0.477 0.000 2.247 47 Q HA 0.419 4.759 4.340 0.000 0.000 0.204 47 Q C 0.403 176.467 176.000 0.106 0.000 0.872 47 Q CA 0.024 55.954 55.803 0.211 0.000 0.951 47 Q CB 0.726 29.535 28.738 0.119 0.000 1.099 47 Q HN 0.614 nan 8.270 nan 0.000 0.501 48 A N -0.155 122.749 122.820 0.140 0.000 2.608 48 A HA 0.512 4.832 4.320 0.000 0.000 0.292 48 A C -2.345 175.312 177.584 0.121 0.000 1.066 48 A CA -1.007 51.085 52.037 0.092 0.000 0.676 48 A CB 0.680 19.707 19.000 0.046 0.000 1.277 48 A HN -0.180 nan 8.150 nan 0.000 0.413 49 P HA -0.113 nan 4.420 nan 0.000 0.218 49 P C 0.486 177.861 177.300 0.124 0.000 1.154 49 P CA 1.921 65.075 63.100 0.088 0.000 0.872 49 P CB 0.167 31.909 31.700 0.070 0.000 0.790 50 T N -0.759 113.884 114.554 0.149 0.000 2.833 50 T HA 0.290 4.640 4.350 0.000 0.000 0.297 50 T C -0.861 173.985 174.700 0.243 0.000 1.015 50 T CA -0.428 61.805 62.100 0.222 0.000 0.963 50 T CB 0.326 69.329 68.868 0.225 0.000 0.955 50 T HN 0.119 nan 8.240 nan 0.000 0.449 51 H N 4.091 123.253 119.070 0.154 0.000 3.172 51 H HA 0.536 5.092 4.556 -0.000 0.000 0.322 51 H C -1.437 173.952 175.328 0.102 0.000 1.003 51 H CA -1.140 54.937 56.048 0.048 0.000 1.466 51 H CB 0.595 30.398 29.762 0.068 0.000 1.673 51 H HN 0.595 nan 8.280 nan 0.000 0.512 52 F N 3.921 123.951 119.950 0.133 0.000 2.650 52 F HA 0.701 5.228 4.527 0.000 0.000 0.320 52 F C -2.144 173.535 175.800 -0.201 0.000 1.091 52 F CA -1.250 56.642 58.000 -0.181 0.000 0.962 52 F CB 1.195 39.972 39.000 -0.372 0.000 1.363 52 F HN 0.216 nan 8.300 nan 0.000 0.482 53 L N 1.314 122.404 121.223 -0.223 0.000 2.333 53 L HA 0.895 5.235 4.340 0.000 0.000 0.263 53 L C -1.221 175.530 176.870 -0.197 0.000 1.014 53 L CA -1.554 53.071 54.840 -0.359 0.000 0.820 53 L CB 1.945 43.617 42.059 -0.645 0.000 1.352 53 L HN 0.544 nan 8.230 nan 0.000 0.421 54 V N 2.754 122.606 119.914 -0.103 0.000 2.407 54 V HA 0.544 4.664 4.120 0.000 0.000 0.291 54 V C -0.248 175.874 176.094 0.047 0.000 1.018 54 V CA -0.398 61.919 62.300 0.028 0.000 0.842 54 V CB 1.764 33.633 31.823 0.076 0.000 0.996 54 V HN 0.668 nan 8.190 nan 0.000 0.426 55 I N 3.146 123.778 120.570 0.105 0.000 2.828 55 I HA 0.792 4.962 4.170 0.000 0.000 0.302 55 I C -2.822 173.448 176.117 0.254 0.000 1.101 55 I CA -2.719 58.695 61.300 0.190 0.000 1.031 55 I CB 3.211 41.276 38.000 0.108 0.000 1.231 55 I HN 0.361 nan 8.210 nan 0.000 0.427 56 P HA 0.240 nan 4.420 nan 0.000 0.280 56 P C -0.508 176.999 177.300 0.345 0.000 1.244 56 P CA -0.356 62.916 63.100 0.287 0.000 0.784 56 P CB 1.611 33.442 31.700 0.219 0.000 0.913 57 K N 1.602 122.141 120.400 0.231 0.000 2.148 57 K HA -0.090 4.230 4.320 0.000 0.000 0.204 57 K C 1.100 177.820 176.600 0.200 0.000 1.050 57 K CA 1.043 57.451 56.287 0.201 0.000 0.942 57 K CB -0.022 32.550 32.500 0.121 0.000 0.724 57 K HN 0.414 nan 8.250 nan 0.000 0.446 58 K N 1.914 122.402 120.400 0.146 0.000 2.379 58 K HA -0.050 4.270 4.320 0.000 0.000 0.284 58 K C -0.547 176.081 176.600 0.046 0.000 1.044 58 K CA 0.003 56.347 56.287 0.095 0.000 0.974 58 K CB 0.414 32.949 32.500 0.058 0.000 0.962 58 K HN 0.128 nan 8.250 nan 0.000 0.474 59 H N 6.723 125.736 119.070 -0.094 0.000 3.118 59 H HA 0.129 4.685 4.556 0.000 0.000 0.266 59 H C -0.658 174.532 175.328 -0.230 0.000 1.465 59 H CA -0.459 55.405 56.048 -0.307 0.000 1.460 59 H CB -0.083 29.620 29.762 -0.097 0.000 1.661 59 H HN 0.463 nan 8.280 nan 0.000 0.516 60 I N 4.470 124.800 120.570 -0.400 0.000 2.315 60 I HA -0.060 4.110 4.170 0.000 0.000 0.291 60 I C 1.703 177.617 176.117 -0.338 0.000 1.006 60 I CA -0.317 60.805 61.300 -0.296 0.000 1.265 60 I CB 1.740 39.677 38.000 -0.105 0.000 1.387 60 I HN 0.587 nan 8.210 nan 0.000 0.475 61 S N 4.817 120.277 115.700 -0.400 0.000 2.383 61 S HA -0.149 4.321 4.470 0.000 0.000 0.229 61 S C 0.591 175.247 174.600 0.093 0.000 1.030 61 S CA 0.672 58.765 58.200 -0.179 0.000 1.002 61 S CB -0.192 62.871 63.200 -0.230 0.000 0.829 61 S HN 0.803 nan 8.310 nan 0.000 0.467 62 Q N -1.376 118.443 119.800 0.032 0.000 2.647 62 Q HA 0.423 4.763 4.340 0.000 0.000 0.283 62 Q C 0.188 176.221 176.000 0.055 0.000 0.943 62 Q CA -0.732 55.141 55.803 0.116 0.000 0.813 62 Q CB 0.693 29.523 28.738 0.154 0.000 1.477 62 Q HN 0.080 nan 8.270 nan 0.000 0.393 63 I N 2.385 123.000 120.570 0.074 0.000 2.264 63 I HA -0.278 3.892 4.170 0.000 0.000 0.248 63 I C 2.119 178.253 176.117 0.027 0.000 1.111 63 I CA 2.787 64.116 61.300 0.048 0.000 1.382 63 I CB -0.134 37.896 38.000 0.050 0.000 1.060 63 I HN 0.806 nan 8.210 nan 0.000 0.418 64 S N -0.314 115.402 115.700 0.027 0.000 2.469 64 S HA -0.119 4.351 4.470 0.000 0.000 0.238 64 S C 1.870 176.466 174.600 -0.006 0.000 0.998 64 S CA 1.146 59.353 58.200 0.011 0.000 0.957 64 S CB -1.261 61.946 63.200 0.012 0.000 0.764 64 S HN 0.504 nan 8.310 nan 0.000 0.514 65 V N -1.434 118.470 119.914 -0.016 0.000 3.125 65 V HA 0.560 4.680 4.120 0.000 0.000 0.249 65 V C 1.145 177.223 176.094 -0.026 0.000 1.113 65 V CA -0.093 62.188 62.300 -0.033 0.000 1.106 65 V CB -1.319 30.465 31.823 -0.064 0.000 0.768 65 V HN 0.578 nan 8.190 nan 0.000 0.468 66 A N 1.681 124.492 122.820 -0.015 0.000 2.600 66 A HA -0.005 4.315 4.320 0.000 0.000 0.244 66 A C 0.516 178.097 177.584 -0.005 0.000 1.016 66 A CA 0.471 52.503 52.037 -0.008 0.000 0.778 66 A CB -0.710 18.296 19.000 0.011 0.000 0.920 66 A HN 0.748 nan 8.150 nan 0.000 0.513 67 E N 1.605 121.801 120.200 -0.007 0.000 2.418 67 E HA -0.025 4.325 4.350 0.000 0.000 0.261 67 E C 0.140 176.742 176.600 0.004 0.000 1.070 67 E CA -0.156 56.242 56.400 -0.004 0.000 0.931 67 E CB 0.479 30.177 29.700 -0.004 0.000 0.954 67 E HN 0.673 nan 8.360 nan 0.000 0.439 68 D N 1.810 122.212 120.400 0.004 0.000 2.309 68 D HA -0.136 4.504 4.640 0.000 0.000 0.212 68 D C 0.493 176.799 176.300 0.010 0.000 0.968 68 D CA 0.908 54.912 54.000 0.008 0.000 0.882 68 D CB 0.083 40.887 40.800 0.006 0.000 0.918 68 D HN 0.383 nan 8.370 nan 0.000 0.503 69 D N 0.736 121.141 120.400 0.008 0.000 2.363 69 D HA -0.070 4.570 4.640 0.000 0.000 0.220 69 D C 0.840 177.149 176.300 0.016 0.000 0.994 69 D CA 0.502 54.508 54.000 0.010 0.000 0.890 69 D CB 0.022 40.826 40.800 0.007 0.000 0.906 69 D HN 0.232 nan 8.370 nan 0.000 0.530 70 D N 0.574 120.985 120.400 0.019 0.000 2.328 70 D HA -0.046 4.594 4.640 0.000 0.000 0.221 70 D C 1.683 178.007 176.300 0.040 0.000 1.072 70 D CA 0.041 54.059 54.000 0.029 0.000 0.850 70 D CB 0.351 41.166 40.800 0.026 0.000 0.922 70 D HN 0.377 nan 8.370 nan 0.000 0.516 71 E N 0.960 121.180 120.200 0.033 0.000 2.058 71 E HA -0.169 4.181 4.350 0.000 0.000 0.194 71 E C 1.557 178.187 176.600 0.049 0.000 0.997 71 E CA 1.492 57.914 56.400 0.037 0.000 0.801 71 E CB 0.295 30.011 29.700 0.027 0.000 0.746 71 E HN 0.060 nan 8.360 nan 0.000 0.450 72 S N 0.428 116.157 115.700 0.048 0.000 2.414 72 S HA -0.095 4.375 4.470 0.000 0.000 0.227 72 S C 1.854 176.513 174.600 0.098 0.000 1.022 72 S CA 0.561 58.797 58.200 0.060 0.000 0.958 72 S CB -0.202 63.020 63.200 0.037 0.000 0.797 72 S HN 0.206 nan 8.310 nan 0.000 0.493 73 L N 2.001 123.278 121.223 0.089 0.000 2.027 73 L HA 0.106 4.446 4.340 0.000 0.000 0.206 73 L C 2.014 178.982 176.870 0.163 0.000 1.074 73 L CA 1.569 56.488 54.840 0.132 0.000 0.745 73 L CB -0.631 41.483 42.059 0.091 0.000 0.898 73 L HN 0.271 nan 8.230 nan 0.000 0.433 74 L N -1.203 120.086 121.223 0.109 0.000 2.201 74 L HA -0.061 4.279 4.340 0.000 0.000 0.212 74 L C 2.379 179.301 176.870 0.087 0.000 1.105 74 L CA 0.924 55.819 54.840 0.092 0.000 0.775 74 L CB -1.157 40.942 42.059 0.067 0.000 0.913 74 L HN 0.434 nan 8.230 nan 0.000 0.440 75 G N -1.278 107.579 108.800 0.095 0.000 2.396 75 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 75 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 75 G C 1.353 176.314 174.900 0.101 0.000 1.166 75 G CA 0.461 45.610 45.100 0.082 0.000 0.793 75 G HN 0.356 nan 8.290 nan 0.000 0.533 76 H N 0.791 119.889 119.070 0.047 0.000 2.387 76 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 76 H C 2.444 177.809 175.328 0.062 0.000 1.099 76 H CA 1.442 57.522 56.048 0.053 0.000 1.315 76 H CB -0.242 29.559 29.762 0.065 0.000 1.380 76 H HN 0.284 nan 8.280 nan 0.000 0.513 77 L N -0.705 120.521 121.223 0.005 0.000 1.994 77 L HA -0.222 4.118 4.340 0.000 0.000 0.208 77 L C 2.701 179.548 176.870 -0.038 0.000 1.071 77 L CA 1.665 56.491 54.840 -0.023 0.000 0.745 77 L CB -0.482 41.615 42.059 0.064 0.000 0.892 77 L HN 0.358 nan 8.230 nan 0.000 0.431 78 M N -0.674 118.926 119.600 -0.001 0.000 2.108 78 M HA -0.223 4.257 4.480 0.000 0.000 0.261 78 M C 2.405 178.700 176.300 -0.008 0.000 1.066 78 M CA 1.619 56.928 55.300 0.014 0.000 1.107 78 M CB -0.438 32.180 32.600 0.030 0.000 1.356 78 M HN 0.213 nan 8.290 nan 0.000 0.406 79 I N 0.010 120.555 120.570 -0.043 0.000 2.099 79 I HA -0.247 3.923 4.170 0.000 0.000 0.239 79 I C 2.513 178.548 176.117 -0.136 0.000 1.066 79 I CA 1.516 62.778 61.300 -0.064 0.000 1.324 79 I CB -1.103 36.870 38.000 -0.045 0.000 1.037 79 I HN 0.114 nan 8.210 nan 0.000 0.401 80 V N 1.305 121.064 119.914 -0.258 0.000 2.282 80 V HA -0.263 3.857 4.120 0.000 0.000 0.249 80 V C 2.701 178.687 176.094 -0.181 0.000 1.057 80 V CA 2.177 64.278 62.300 -0.331 0.000 1.032 80 V CB -1.583 30.024 31.823 -0.360 0.000 0.645 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 G N 1.279 110.049 108.800 -0.050 0.000 2.529 81 G HA2 -0.388 3.572 3.960 0.000 0.000 0.219 81 G HA3 -0.388 3.572 3.960 0.000 0.000 0.219 81 G C 1.454 176.396 174.900 0.069 0.000 1.177 81 G CA 1.510 46.660 45.100 0.083 0.000 0.773 81 G HN 0.681 nan 8.290 nan 0.000 0.573 82 K N 0.685 121.118 120.400 0.055 0.000 2.283 82 K HA 0.095 4.415 4.320 0.000 0.000 0.202 82 K C 2.109 178.706 176.600 -0.004 0.000 1.048 82 K CA 1.433 57.779 56.287 0.100 0.000 0.948 82 K CB -0.128 32.469 32.500 0.161 0.000 0.742 82 K HN 0.316 nan 8.250 nan 0.000 0.458 83 K N 0.363 120.714 120.400 -0.083 0.000 2.007 83 K HA -0.014 4.306 4.320 0.000 0.000 0.206 83 K C 2.144 178.638 176.600 -0.176 0.000 1.047 83 K CA 1.480 57.679 56.287 -0.147 0.000 0.937 83 K CB -0.404 31.945 32.500 -0.251 0.000 0.718 83 K HN 0.195 nan 8.250 nan 0.000 0.438 84 C N 0.843 120.008 119.300 -0.225 0.000 2.413 84 C HA -0.129 4.331 4.460 0.000 0.000 0.276 84 C C 2.882 177.720 174.990 -0.254 0.000 1.248 84 C CA 0.912 59.736 59.018 -0.324 0.000 1.742 84 C CB -0.977 26.438 27.740 -0.542 0.000 2.017 84 C HN 0.553 nan 8.230 nan 0.000 0.481 85 A N 0.518 123.268 122.820 -0.117 0.000 1.908 85 A HA 0.001 4.321 4.320 0.000 0.000 0.218 85 A C 2.354 179.855 177.584 -0.139 0.000 1.181 85 A CA 2.247 54.157 52.037 -0.212 0.000 0.627 85 A CB -0.835 17.662 19.000 -0.838 0.000 0.818 85 A HN 0.605 nan 8.150 nan 0.000 0.445 86 A N -0.086 122.681 122.820 -0.087 0.000 1.897 86 A HA -0.124 4.196 4.320 0.000 0.000 0.215 86 A C 1.697 179.253 177.584 -0.048 0.000 1.181 86 A CA 1.656 53.674 52.037 -0.032 0.000 0.620 86 A CB -0.456 18.535 19.000 -0.016 0.000 0.821 86 A HN 0.470 nan 8.150 nan 0.000 0.443 87 D N 0.036 120.384 120.400 -0.086 0.000 2.269 87 D HA -0.039 4.601 4.640 0.000 0.000 0.208 87 D C 1.480 177.739 176.300 -0.068 0.000 0.963 87 D CA 0.732 54.685 54.000 -0.078 0.000 0.864 87 D CB -0.162 40.575 40.800 -0.105 0.000 0.936 87 D HN 0.437 nan 8.370 nan 0.000 0.505 88 L N -0.289 120.883 121.223 -0.086 0.000 2.611 88 L HA 0.192 4.532 4.340 0.000 0.000 0.229 88 L C 1.346 178.213 176.870 -0.005 0.000 1.137 88 L CA 0.172 54.981 54.840 -0.050 0.000 0.901 88 L CB -0.064 41.950 42.059 -0.075 0.000 1.098 88 L HN 0.068 nan 8.230 nan 0.000 0.456 89 G N 0.644 109.439 108.800 -0.007 0.000 2.148 89 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 89 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 89 G C 0.438 175.359 174.900 0.036 0.000 0.981 89 G CA -0.154 44.955 45.100 0.015 0.000 0.670 89 G HN 0.312 nan 8.290 nan 0.000 0.528 90 L N 1.442 122.687 121.223 0.037 0.000 2.697 90 L HA 0.125 4.465 4.340 0.000 0.000 0.239 90 L C 1.664 178.628 176.870 0.157 0.000 1.430 90 L CA 0.308 55.200 54.840 0.087 0.000 1.193 90 L CB -0.544 41.536 42.059 0.035 0.000 1.516 90 L HN 0.453 nan 8.230 nan 0.000 0.439 91 N N -0.565 118.197 118.700 0.102 0.000 2.501 91 N HA -0.125 4.615 4.740 0.000 0.000 0.195 91 N C 0.912 176.467 175.510 0.075 0.000 1.213 91 N CA 0.504 53.607 53.050 0.089 0.000 0.864 91 N CB 0.083 38.602 38.487 0.053 0.000 0.999 91 N HN 0.300 nan 8.380 nan 0.000 0.454 92 K N -0.648 119.804 120.400 0.088 0.000 2.469 92 K HA 0.311 4.631 4.320 0.000 0.000 0.204 92 K C -0.065 176.558 176.600 0.038 0.000 1.047 92 K CA 0.085 56.401 56.287 0.049 0.000 1.072 92 K CB 0.698 33.222 32.500 0.040 0.000 0.863 92 K HN 0.333 nan 8.250 nan 0.000 0.530 93 G N 0.881 109.730 108.800 0.083 0.000 2.525 93 G HA2 -0.127 3.833 3.960 0.000 0.000 0.685 93 G HA3 -0.127 3.833 3.960 0.000 0.000 0.685 93 G C -1.280 173.697 174.900 0.130 0.000 1.290 93 G CA -0.540 44.546 45.100 -0.023 0.000 0.915 93 G HN 0.173 nan 8.290 nan 0.000 0.548 94 Y N -3.358 116.926 120.300 -0.027 0.000 2.960 94 Y HA 0.846 5.396 4.550 -0.000 0.000 0.361 94 Y C -0.734 175.137 175.900 -0.047 0.000 1.318 94 Y CA -0.744 57.334 58.100 -0.037 0.000 1.103 94 Y CB 0.632 39.076 38.460 -0.028 0.000 1.650 94 Y HN 1.060 nan 8.280 nan 0.000 0.436 95 R N 1.553 122.111 120.500 0.097 0.000 2.621 95 R HA 0.764 5.104 4.340 0.000 0.000 0.284 95 R C -1.872 174.467 176.300 0.065 0.000 0.998 95 R CA -0.846 55.260 56.100 0.010 0.000 0.895 95 R CB 1.826 32.125 30.300 -0.001 0.000 1.195 95 R HN 0.866 nan 8.270 nan 0.000 0.450 96 M N 4.070 123.692 119.600 0.037 0.000 2.268 96 M HA 0.450 4.930 4.480 0.000 0.000 0.344 96 M C -1.087 175.220 176.300 0.012 0.000 1.106 96 M CA -1.008 54.317 55.300 0.041 0.000 1.010 96 M CB 2.146 34.783 32.600 0.061 0.000 1.649 96 M HN 0.279 nan 8.290 nan 0.000 0.443 97 V N 3.289 123.211 119.914 0.012 0.000 2.789 97 V HA 0.622 4.742 4.120 0.000 0.000 0.311 97 V C -0.769 175.343 176.094 0.030 0.000 1.073 97 V CA -0.818 61.471 62.300 -0.019 0.000 0.921 97 V CB 2.410 34.137 31.823 -0.159 0.000 1.009 97 V HN 0.627 nan 8.190 nan 0.000 0.426 98 V N 3.346 123.254 119.914 -0.009 0.000 2.419 98 V HA 0.448 4.568 4.120 0.000 0.000 0.287 98 V C -0.596 175.477 176.094 -0.035 0.000 1.017 98 V CA -0.779 61.510 62.300 -0.018 0.000 0.844 98 V CB 1.694 33.518 31.823 0.002 0.000 1.011 98 V HN 0.857 nan 8.190 nan 0.000 0.429 99 N N 3.451 122.118 118.700 -0.056 0.000 2.422 99 N HA 0.374 5.114 4.740 0.000 0.000 0.264 99 N C -0.339 175.187 175.510 0.027 0.000 1.063 99 N CA -0.298 52.737 53.050 -0.025 0.000 0.959 99 N CB 1.997 40.480 38.487 -0.006 0.000 1.087 99 N HN 0.784 nan 8.380 nan 0.000 0.483 100 E N 1.499 121.723 120.200 0.041 0.000 2.158 100 E HA 0.570 4.920 4.350 0.000 0.000 0.271 100 E C 0.590 177.249 176.600 0.099 0.000 0.911 100 E CA -0.496 55.954 56.400 0.084 0.000 0.767 100 E CB 0.732 30.468 29.700 0.060 0.000 1.120 100 E HN 0.703 nan 8.360 nan 0.000 0.405 101 G N 2.858 111.767 108.800 0.181 0.000 2.633 101 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 101 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 101 G C 0.919 175.881 174.900 0.104 0.000 1.310 101 G CA 0.170 45.384 45.100 0.191 0.000 0.914 101 G HN 0.789 nan 8.290 nan 0.000 0.569 102 S N -1.246 114.508 115.700 0.090 0.000 2.345 102 S HA -0.113 4.357 4.470 0.000 0.000 0.220 102 S C 1.946 176.557 174.600 0.019 0.000 1.031 102 S CA 2.148 60.374 58.200 0.043 0.000 0.996 102 S CB -0.432 62.795 63.200 0.046 0.000 0.882 102 S HN 0.616 nan 8.310 nan 0.000 0.445 103 D N 0.715 121.127 120.400 0.020 0.000 2.123 103 D HA -0.018 4.622 4.640 0.000 0.000 0.196 103 D C 1.988 178.284 176.300 -0.007 0.000 0.992 103 D CA 1.332 55.333 54.000 0.002 0.000 0.833 103 D CB -0.897 39.904 40.800 0.003 0.000 0.954 103 D HN 0.541 nan 8.370 nan 0.000 0.455 104 G N -0.690 108.113 108.800 0.007 0.000 2.559 104 G HA2 0.071 4.031 3.960 0.000 0.000 0.216 104 G HA3 0.071 4.031 3.960 0.000 0.000 0.216 104 G C 1.174 176.066 174.900 -0.012 0.000 1.126 104 G CA 0.714 45.812 45.100 -0.003 0.000 0.778 104 G HN 0.499 nan 8.290 nan 0.000 0.543 105 G N -0.480 108.316 108.800 -0.007 0.000 2.221 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 105 G C 0.223 175.124 174.900 0.001 0.000 1.041 105 G CA 0.477 45.569 45.100 -0.014 0.000 0.807 105 G HN 0.797 nan 8.290 nan 0.000 0.502 106 Q N 0.451 120.250 119.800 -0.002 0.000 2.276 106 Q HA 0.422 4.762 4.340 0.000 0.000 0.267 106 Q C 1.848 177.798 176.000 -0.083 0.000 1.135 106 Q CA 0.540 56.354 55.803 0.018 0.000 0.910 106 Q CB 0.271 29.020 28.738 0.017 0.000 1.271 106 Q HN 0.691 nan 8.270 nan 0.000 0.417 107 S N 2.638 118.357 115.700 0.031 0.000 2.368 107 S HA -0.031 4.439 4.470 0.000 0.000 0.224 107 S C 0.668 175.121 174.600 -0.246 0.000 1.029 107 S CA 0.598 58.750 58.200 -0.079 0.000 0.988 107 S CB 0.175 63.379 63.200 0.007 0.000 0.838 107 S HN 0.381 nan 8.310 nan 0.000 0.462 108 V N 1.289 121.029 119.914 -0.289 0.000 2.540 108 V HA 0.383 4.503 4.120 0.000 0.000 0.302 108 V C -1.085 174.930 176.094 -0.133 0.000 1.035 108 V CA -0.943 61.098 62.300 -0.431 0.000 0.873 108 V CB 1.035 32.211 31.823 -1.079 0.000 0.992 108 V HN 0.300 nan 8.190 nan 0.000 0.428 109 Y N 4.375 124.699 120.300 0.039 0.000 2.724 109 Y HA 0.374 4.924 4.550 0.001 0.000 0.354 109 Y C 0.475 176.586 175.900 0.350 0.000 1.270 109 Y CA -0.040 58.161 58.100 0.168 0.000 1.902 109 Y CB -0.769 37.765 38.460 0.123 0.000 1.981 109 Y HN 0.800 nan 8.280 nan 0.000 0.428 110 H N -1.145 118.189 119.070 0.441 0.000 3.222 110 H HA 0.310 4.867 4.556 0.000 0.000 0.315 110 H C -1.215 174.439 175.328 0.542 0.000 1.116 110 H CA -0.719 55.638 56.048 0.514 0.000 1.511 110 H CB 0.593 30.677 29.762 0.538 0.000 2.059 110 H HN 0.037 nan 8.280 nan 0.000 0.420 111 V N 6.655 126.880 119.914 0.519 0.000 2.717 111 V HA -0.091 4.029 4.120 0.000 0.000 0.302 111 V C 0.216 176.674 176.094 0.607 0.000 1.097 111 V CA 1.373 63.942 62.300 0.449 0.000 1.262 111 V CB -0.765 31.187 31.823 0.216 0.000 0.846 111 V HN 0.769 nan 8.190 nan 0.000 0.485 112 H N 4.021 123.272 119.070 0.302 0.000 2.974 112 H HA 0.596 5.151 4.556 -0.000 0.000 0.366 112 H C -1.300 174.098 175.328 0.117 0.000 1.155 112 H CA -1.477 54.690 56.048 0.199 0.000 1.186 112 H CB 1.757 31.671 29.762 0.252 0.000 1.799 112 H HN 0.511 nan 8.280 nan 0.000 0.541 113 L N 3.508 124.753 121.223 0.037 0.000 2.305 113 L HA 0.360 4.700 4.340 0.000 0.000 0.284 113 L C -0.538 176.297 176.870 -0.058 0.000 1.013 113 L CA -0.326 54.513 54.840 -0.001 0.000 0.819 113 L CB 0.867 42.939 42.059 0.021 0.000 1.227 113 L HN 0.651 nan 8.230 nan 0.000 0.417 114 H N 3.957 122.982 119.070 -0.074 0.000 2.505 114 H HA 0.551 5.107 4.556 -0.000 0.000 0.351 114 H C -0.958 174.234 175.328 -0.227 0.000 1.151 114 H CA -0.659 55.329 56.048 -0.101 0.000 1.339 114 H CB 1.995 31.711 29.762 -0.077 0.000 1.483 114 H HN 0.411 nan 8.280 nan 0.000 0.558 115 V N 4.140 123.879 119.914 -0.292 0.000 2.569 115 V HA 0.210 4.330 4.120 0.000 0.000 0.301 115 V C -0.838 175.039 176.094 -0.361 0.000 1.044 115 V CA -0.657 61.387 62.300 -0.426 0.000 0.874 115 V CB 1.784 33.023 31.823 -0.974 0.000 1.002 115 V HN 0.400 nan 8.190 nan 0.000 0.424 116 L N 4.209 125.347 121.223 -0.142 0.000 2.410 116 L HA 1.020 5.360 4.340 0.000 0.000 0.270 116 L C 0.502 177.393 176.870 0.036 0.000 0.983 116 L CA 0.265 55.041 54.840 -0.107 0.000 0.822 116 L CB 1.990 43.923 42.059 -0.211 0.000 1.285 116 L HN 0.822 nan 8.230 nan 0.000 0.409 117 G N -0.371 108.462 108.800 0.055 0.000 2.753 117 G HA2 0.541 4.501 3.960 0.000 0.000 0.303 117 G HA3 0.541 4.501 3.960 0.000 0.000 0.303 117 G C 0.329 175.277 174.900 0.079 0.000 1.242 117 G CA 0.174 45.334 45.100 0.101 0.000 0.810 117 G HN 0.992 nan 8.290 nan 0.000 0.515 118 G N -0.992 107.858 108.800 0.083 0.000 2.267 118 G HA2 -0.078 3.882 3.960 0.000 0.000 0.257 118 G HA3 -0.078 3.882 3.960 0.000 0.000 0.257 118 G C 0.461 175.389 174.900 0.046 0.000 0.998 118 G CA 1.876 47.017 45.100 0.068 0.000 0.620 118 G HN 1.638 nan 8.290 nan 0.000 0.529 119 R N -1.195 119.324 120.500 0.032 0.000 2.752 119 R HA 0.723 5.063 4.340 0.000 0.000 0.271 119 R C -0.533 175.745 176.300 -0.037 0.000 1.026 119 R CA -0.735 55.368 56.100 0.005 0.000 0.901 119 R CB 0.513 30.818 30.300 0.010 0.000 1.243 119 R HN 0.235 nan 8.270 nan 0.000 0.463 120 Q N 1.481 121.234 119.800 -0.077 0.000 2.337 120 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 120 Q C -0.861 174.953 176.000 -0.310 0.000 1.002 120 Q CA 0.231 55.942 55.803 -0.153 0.000 0.888 120 Q CB 0.851 29.504 28.738 -0.141 0.000 1.222 120 Q HN 0.525 nan 8.270 nan 0.000 0.400 121 M N 3.584 123.034 119.600 -0.250 0.000 2.300 121 M HA 0.319 4.799 4.480 0.000 0.000 0.348 121 M C -0.770 175.378 176.300 -0.254 0.000 1.151 121 M CA -0.343 54.816 55.300 -0.234 0.000 1.046 121 M CB 1.055 33.616 32.600 -0.066 0.000 1.647 121 M HN 0.729 nan 8.290 nan 0.000 0.451 122 H N 0.411 119.535 119.070 0.090 0.000 2.496 122 H HA 0.443 4.999 4.556 -0.000 0.000 0.342 122 H C -1.082 174.374 175.328 0.214 0.000 1.170 122 H CA -0.399 55.724 56.048 0.125 0.000 1.274 122 H CB 1.760 31.557 29.762 0.059 0.000 1.538 122 H HN 0.634 nan 8.280 nan 0.000 0.542 123 W N 3.779 125.144 121.300 0.110 0.000 2.587 123 W HA 0.261 4.921 4.660 -0.000 0.000 0.324 123 W C -2.051 174.489 176.519 0.036 0.000 1.040 123 W CA -1.886 55.484 57.345 0.042 0.000 1.222 123 W CB 1.556 31.026 29.460 0.017 0.000 1.381 123 W HN 0.605 nan 8.180 nan 0.000 0.483 124 P HA 0.151 nan 4.420 nan 0.000 0.272 124 P C -2.469 174.433 177.300 -0.664 0.000 1.240 124 P CA -0.775 61.771 63.100 -0.923 0.000 0.791 124 P CB 0.489 31.846 31.700 -0.572 0.000 0.978 125 P HA 0.177 nan 4.420 nan 0.000 0.225 125 P C 0.189 177.316 177.300 -0.289 0.000 1.813 125 P CA 0.521 63.355 63.100 -0.443 0.000 1.013 125 P CB -0.277 31.151 31.700 -0.453 0.000 1.961 126 G N 0.000 108.672 108.800 -0.214 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925