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 1kx3_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.294 177.300 -0.011 0.000 1.155 38 P CA 0.000 63.100 63.100 0.000 0.000 0.800 38 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 39 H N 2.935 121.948 119.070 -0.094 0.000 2.629 39 H HA 0.541 5.097 4.556 -0.000 0.000 0.357 39 H C -0.741 174.476 175.328 -0.187 0.000 1.121 39 H CA 0.225 56.178 56.048 -0.158 0.000 1.406 39 H CB 1.679 31.318 29.762 -0.205 0.000 1.456 39 H HN 0.438 nan 8.280 nan 0.000 0.579 40 R N 4.492 124.554 120.500 -0.731 0.000 2.508 40 R HA 0.153 4.492 4.340 -0.000 0.000 0.283 40 R C -1.403 174.641 176.300 -0.427 0.000 1.120 40 R CA -0.566 55.319 56.100 -0.358 0.000 0.958 40 R CB 1.020 31.213 30.300 -0.178 0.000 1.215 40 R HN 0.570 nan 8.270 nan 0.000 0.427 41 Y N 2.738 123.045 120.300 0.011 0.000 2.346 41 Y HA 0.234 4.784 4.550 -0.000 0.000 0.330 41 Y C 1.139 177.037 175.900 -0.004 0.000 1.178 41 Y CA -0.161 57.965 58.100 0.043 0.000 1.331 41 Y CB 0.782 39.307 38.460 0.109 0.000 1.253 41 Y HN 0.255 nan 8.280 nan 0.000 0.529 42 R N 3.302 123.898 120.500 0.159 0.000 2.738 42 R HA 0.136 4.476 4.340 -0.000 0.000 0.268 42 R C -2.444 173.903 176.300 0.077 0.000 1.062 42 R CA -1.686 54.461 56.100 0.078 0.000 1.158 42 R CB -0.246 30.084 30.300 0.051 0.000 1.046 42 R HN 0.365 nan 8.270 nan 0.000 0.493 43 P HA -0.028 nan 4.420 nan 0.000 0.263 43 P C 0.541 177.858 177.300 0.028 0.000 1.195 43 P CA 0.983 64.103 63.100 0.035 0.000 0.762 43 P CB 0.576 32.289 31.700 0.021 0.000 0.799 44 G N 2.342 111.155 108.800 0.021 0.000 2.349 44 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.213 44 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.213 44 G C 1.365 176.263 174.900 -0.005 0.000 1.044 44 G CA 0.436 45.540 45.100 0.007 0.000 0.633 44 G HN 0.433 nan 8.290 nan 0.000 0.506 45 T N 1.136 115.693 114.554 0.006 0.000 2.720 45 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 45 T C 2.450 177.088 174.700 -0.103 0.000 1.037 45 T CA 2.136 64.216 62.100 -0.033 0.000 1.144 45 T CB -0.225 68.651 68.868 0.014 0.000 0.864 45 T HN 0.375 nan 8.240 nan 0.000 0.444 46 V N 1.355 121.218 119.914 -0.084 0.000 2.591 46 V HA -0.017 4.102 4.120 -0.000 0.000 0.249 46 V C 2.799 178.856 176.094 -0.061 0.000 1.053 46 V CA 1.205 63.439 62.300 -0.110 0.000 1.068 46 V CB -1.115 30.679 31.823 -0.047 0.000 0.689 46 V HN 0.491 nan 8.190 nan 0.000 0.462 47 A N 0.152 122.953 122.820 -0.031 0.000 1.883 47 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 47 A C 2.131 179.700 177.584 -0.026 0.000 1.186 47 A CA 1.834 53.860 52.037 -0.018 0.000 0.624 47 A CB -0.611 18.381 19.000 -0.015 0.000 0.822 47 A HN 0.394 nan 8.150 nan 0.000 0.444 48 L N -0.304 120.897 121.223 -0.037 0.000 2.046 48 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 48 L C 2.541 179.376 176.870 -0.058 0.000 1.077 48 L CA 2.261 57.077 54.840 -0.040 0.000 0.747 48 L CB -0.916 41.120 42.059 -0.040 0.000 0.896 48 L HN 0.566 nan 8.230 nan 0.000 0.432 49 R N -0.246 120.201 120.500 -0.088 0.000 2.091 49 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 49 R C 2.131 178.362 176.300 -0.115 0.000 1.136 49 R CA 1.744 57.774 56.100 -0.117 0.000 0.959 49 R CB -0.151 30.049 30.300 -0.167 0.000 0.856 49 R HN 0.436 nan 8.270 nan 0.000 0.437 50 E N 0.113 120.264 120.200 -0.081 0.000 2.072 50 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 50 E C 2.037 178.637 176.600 -0.001 0.000 0.985 50 E CA 1.512 57.875 56.400 -0.063 0.000 0.801 50 E CB -0.103 29.650 29.700 0.088 0.000 0.750 50 E HN 0.413 nan 8.360 nan 0.000 0.452 51 I N 0.853 121.436 120.570 0.023 0.000 2.163 51 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 51 I C 2.507 178.626 176.117 0.003 0.000 1.085 51 I CA 1.292 62.615 61.300 0.039 0.000 1.347 51 I CB -0.260 37.746 38.000 0.009 0.000 1.044 51 I HN 0.052 nan 8.210 nan 0.000 0.408 52 R N 0.146 120.621 120.500 -0.041 0.000 2.091 52 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 52 R C 2.466 178.712 176.300 -0.089 0.000 1.136 52 R CA 1.465 57.532 56.100 -0.055 0.000 0.959 52 R CB -0.417 29.845 30.300 -0.064 0.000 0.856 52 R HN 0.361 nan 8.270 nan 0.000 0.437 53 R N 0.168 120.565 120.500 -0.171 0.000 2.066 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 53 R C 1.680 177.806 176.300 -0.289 0.000 1.131 53 R CA 1.618 57.546 56.100 -0.286 0.000 0.955 53 R CB -0.247 29.767 30.300 -0.477 0.000 0.851 53 R HN 0.290 nan 8.270 nan 0.000 0.432 54 Y N 0.461 120.743 120.300 -0.030 0.000 2.457 54 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 54 Y C 2.278 178.166 175.900 -0.020 0.000 1.125 54 Y CA 0.731 58.816 58.100 -0.025 0.000 1.254 54 Y CB 0.227 38.669 38.460 -0.030 0.000 1.012 54 Y HN 0.201 nan 8.280 nan 0.000 0.555 55 Q N 0.031 119.885 119.800 0.091 0.000 2.435 55 Q HA -0.099 4.241 4.340 -0.000 0.000 0.207 55 Q C 1.640 177.656 176.000 0.027 0.000 0.956 55 Q CA 0.739 56.575 55.803 0.055 0.000 0.917 55 Q CB 0.072 28.830 28.738 0.033 0.000 0.997 55 Q HN 0.477 nan 8.270 nan 0.000 0.497 56 K N 0.378 120.781 120.400 0.005 0.000 2.262 56 K HA 0.013 4.332 4.320 -0.000 0.000 0.200 56 K C 1.062 177.664 176.600 0.004 0.000 1.049 56 K CA 0.508 56.790 56.287 -0.008 0.000 0.979 56 K CB 0.430 32.909 32.500 -0.035 0.000 0.773 56 K HN 0.083 nan 8.250 nan 0.000 0.474 57 S N -0.499 115.214 115.700 0.021 0.000 2.730 57 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 57 S C 0.789 175.420 174.600 0.052 0.000 1.153 57 S CA -0.413 57.808 58.200 0.035 0.000 0.995 57 S CB 1.584 64.811 63.200 0.045 0.000 1.058 57 S HN 0.182 nan 8.310 nan 0.000 0.552 58 T N -3.099 111.480 114.554 0.041 0.000 3.058 58 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 58 T C -0.301 174.414 174.700 0.025 0.000 0.974 58 T CA -0.341 61.778 62.100 0.031 0.000 0.893 58 T CB -0.424 68.454 68.868 0.018 0.000 1.138 58 T HN 0.661 nan 8.240 nan 0.000 0.529 59 E N 2.187 122.408 120.200 0.036 0.000 2.404 59 E HA 0.450 4.800 4.350 -0.000 0.000 0.261 59 E C -0.036 176.566 176.600 0.003 0.000 1.074 59 E CA -0.582 55.830 56.400 0.020 0.000 0.917 59 E CB 0.217 29.937 29.700 0.033 0.000 0.965 59 E HN 0.385 nan 8.360 nan 0.000 0.433 60 L N 1.741 122.948 121.223 -0.027 0.000 2.461 60 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 60 L C 0.905 177.739 176.870 -0.060 0.000 1.197 60 L CA 0.026 54.828 54.840 -0.064 0.000 0.836 60 L CB 0.120 42.116 42.059 -0.104 0.000 1.105 60 L HN 0.569 nan 8.230 nan 0.000 0.477 61 L N 2.946 124.115 121.223 -0.089 0.000 2.701 61 L HA 0.313 4.653 4.340 -0.000 0.000 0.238 61 L C 0.402 177.222 176.870 -0.084 0.000 1.106 61 L CA 0.010 54.783 54.840 -0.111 0.000 0.898 61 L CB 0.299 42.242 42.059 -0.194 0.000 1.188 61 L HN 0.466 nan 8.230 nan 0.000 0.508 62 I N 0.270 120.796 120.570 -0.073 0.000 2.428 62 I HA 0.219 4.389 4.170 -0.000 0.000 0.296 62 I C 0.277 176.383 176.117 -0.017 0.000 0.985 62 I CA -0.684 60.601 61.300 -0.025 0.000 1.260 62 I CB 1.319 39.321 38.000 0.005 0.000 1.389 62 I HN -0.002 nan 8.210 nan 0.000 0.484 63 R N 4.094 124.606 120.500 0.021 0.000 2.543 63 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 63 R C 1.002 177.334 176.300 0.054 0.000 1.074 63 R CA -0.179 55.935 56.100 0.025 0.000 1.076 63 R CB 0.526 30.843 30.300 0.028 0.000 0.993 63 R HN 0.483 nan 8.270 nan 0.000 0.459 64 K N 1.476 121.898 120.400 0.037 0.000 1.991 64 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 64 K C 1.790 178.449 176.600 0.099 0.000 1.049 64 K CA 1.530 57.855 56.287 0.063 0.000 0.932 64 K CB -0.317 32.202 32.500 0.031 0.000 0.717 64 K HN 0.336 nan 8.250 nan 0.000 0.441 65 L N 1.767 123.025 121.223 0.058 0.000 1.989 65 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 65 L C -1.181 175.711 176.870 0.037 0.000 1.071 65 L CA 1.941 56.805 54.840 0.039 0.000 0.749 65 L CB -1.163 40.909 42.059 0.022 0.000 0.890 65 L HN 0.041 nan 8.230 nan 0.000 0.431 66 P HA -0.197 nan 4.420 nan 0.000 0.216 66 P C 1.668 178.992 177.300 0.039 0.000 1.150 66 P CA 1.458 64.577 63.100 0.033 0.000 0.837 66 P CB -0.248 31.480 31.700 0.046 0.000 0.786 67 F N 0.465 120.391 119.950 -0.040 0.000 2.146 67 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 67 F C 2.475 178.224 175.800 -0.084 0.000 1.096 67 F CA 1.518 59.489 58.000 -0.049 0.000 1.275 67 F CB -0.666 38.312 39.000 -0.038 0.000 1.008 67 F HN -0.155 nan 8.300 nan 0.000 0.480 68 Q N 0.164 119.982 119.800 0.030 0.000 2.096 68 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 68 Q C 2.428 178.296 176.000 -0.221 0.000 0.982 68 Q CA 1.788 57.523 55.803 -0.113 0.000 0.850 68 Q CB -0.134 28.583 28.738 -0.034 0.000 0.901 68 Q HN 0.376 nan 8.270 nan 0.000 0.422 69 R N -0.154 120.259 120.500 -0.145 0.000 2.081 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 69 R C 2.400 178.583 176.300 -0.196 0.000 1.131 69 R CA 1.297 57.313 56.100 -0.140 0.000 0.960 69 R CB -0.484 29.766 30.300 -0.085 0.000 0.856 69 R HN 0.280 nan 8.270 nan 0.000 0.436 70 L N 0.861 121.939 121.223 -0.242 0.000 2.012 70 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 70 L C 2.156 178.820 176.870 -0.344 0.000 1.073 70 L CA 1.580 56.253 54.840 -0.278 0.000 0.748 70 L CB -0.462 41.403 42.059 -0.323 0.000 0.891 70 L HN -0.097 nan 8.230 nan 0.000 0.431 71 V N -0.016 119.599 119.914 -0.499 0.000 2.255 71 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 71 V C 2.749 178.621 176.094 -0.370 0.000 1.051 71 V CA 2.297 64.308 62.300 -0.483 0.000 1.018 71 V CB -0.613 30.837 31.823 -0.622 0.000 0.641 71 V HN 0.472 nan 8.190 nan 0.000 0.445 72 R N -0.272 119.992 120.500 -0.393 0.000 2.091 72 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 72 R C 2.406 178.644 176.300 -0.105 0.000 1.136 72 R CA 1.893 57.861 56.100 -0.220 0.000 0.959 72 R CB -0.394 29.808 30.300 -0.164 0.000 0.856 72 R HN 0.697 nan 8.270 nan 0.000 0.437 73 E N 1.065 121.181 120.200 -0.140 0.000 2.051 73 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 73 E C 1.916 178.422 176.600 -0.156 0.000 0.991 73 E CA 1.269 57.594 56.400 -0.124 0.000 0.799 73 E CB -0.062 29.564 29.700 -0.124 0.000 0.748 73 E HN 0.310 nan 8.360 nan 0.000 0.449 74 I N 1.033 121.499 120.570 -0.173 0.000 2.226 74 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 74 I C 2.590 178.524 176.117 -0.305 0.000 1.100 74 I CA 1.065 62.230 61.300 -0.226 0.000 1.374 74 I CB -0.288 37.634 38.000 -0.131 0.000 1.057 74 I HN 0.215 nan 8.210 nan 0.000 0.413 75 A N -0.015 122.768 122.820 -0.061 0.000 1.933 75 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 75 A C 2.226 179.807 177.584 -0.005 0.000 1.175 75 A CA 1.775 53.881 52.037 0.116 0.000 0.628 75 A CB -0.611 18.632 19.000 0.404 0.000 0.814 75 A HN 0.442 nan 8.150 nan 0.000 0.444 76 Q N 0.165 119.935 119.800 -0.050 0.000 2.297 76 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 76 Q C 0.888 176.812 176.000 -0.126 0.000 0.981 76 Q CA 1.833 57.605 55.803 -0.051 0.000 0.876 76 Q CB -0.226 28.483 28.738 -0.048 0.000 0.921 76 Q HN 0.599 nan 8.270 nan 0.000 0.446 77 D N -1.134 119.085 120.400 -0.302 0.000 2.317 77 D HA -0.066 4.573 4.640 -0.000 0.000 0.211 77 D C 0.843 176.963 176.300 -0.300 0.000 0.966 77 D CA 0.775 54.557 54.000 -0.364 0.000 0.876 77 D CB 0.031 40.500 40.800 -0.552 0.000 0.927 77 D HN 0.401 nan 8.370 nan 0.000 0.519 78 F N 0.010 119.965 119.950 0.009 0.000 2.505 78 F HA 0.221 4.748 4.527 -0.000 0.000 0.289 78 F C 1.156 176.956 175.800 0.001 0.000 1.101 78 F CA -0.105 57.898 58.000 0.004 0.000 1.446 78 F CB 0.763 39.767 39.000 0.007 0.000 1.123 78 F HN -0.321 nan 8.300 nan 0.000 0.564 79 K N 0.817 121.307 120.400 0.149 0.000 2.575 79 K HA 0.190 4.510 4.320 -0.000 0.000 0.255 79 K C -0.631 175.997 176.600 0.047 0.000 0.953 79 K CA -0.446 55.890 56.287 0.082 0.000 0.840 79 K CB 1.453 33.996 32.500 0.072 0.000 1.303 79 K HN 0.030 nan 8.250 nan 0.000 0.438 80 T N 0.406 114.976 114.554 0.026 0.000 2.868 80 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 80 T C 0.396 175.107 174.700 0.018 0.000 1.028 80 T CA 0.335 62.445 62.100 0.017 0.000 1.059 80 T CB 0.845 69.718 68.868 0.007 0.000 0.991 80 T HN 0.787 nan 8.240 nan 0.000 0.531 81 D N -0.435 119.978 120.400 0.021 0.000 2.772 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 81 D C -0.588 175.723 176.300 0.018 0.000 1.143 81 D CA 0.467 54.479 54.000 0.021 0.000 0.700 81 D CB -1.575 39.231 40.800 0.011 0.000 1.076 81 D HN 0.652 nan 8.370 nan 0.000 0.430 82 L N -0.006 121.236 121.223 0.032 0.000 2.379 82 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 82 L C 1.377 178.267 176.870 0.034 0.000 1.084 82 L CA -0.582 54.253 54.840 -0.008 0.000 0.802 82 L CB 1.165 43.197 42.059 -0.046 0.000 1.175 82 L HN -0.013 nan 8.230 nan 0.000 0.448 83 R N 1.153 121.628 120.500 -0.043 0.000 2.856 83 R HA 0.642 4.982 4.340 -0.000 0.000 0.258 83 R C -1.573 174.679 176.300 -0.081 0.000 1.066 83 R CA -0.719 55.407 56.100 0.044 0.000 1.045 83 R CB 1.770 32.082 30.300 0.020 0.000 1.178 83 R HN 0.241 nan 8.270 nan 0.000 0.499 84 F N 0.512 120.473 119.950 0.017 0.000 2.547 84 F HA 0.282 4.809 4.527 -0.000 0.000 0.316 84 F C 0.248 176.062 175.800 0.024 0.000 1.121 84 F CA -0.720 57.294 58.000 0.023 0.000 0.911 84 F CB 2.093 41.110 39.000 0.029 0.000 1.179 84 F HN 0.221 nan 8.300 nan 0.000 0.443 85 Q N 0.776 120.664 119.800 0.148 0.000 2.417 85 Q HA 0.095 4.435 4.340 -0.000 0.000 0.241 85 Q C 1.139 177.232 176.000 0.155 0.000 1.008 85 Q CA 0.033 55.902 55.803 0.111 0.000 0.901 85 Q CB 1.248 30.026 28.738 0.067 0.000 1.259 85 Q HN 0.794 nan 8.270 nan 0.000 0.489 86 S N 0.736 116.501 115.700 0.108 0.000 2.382 86 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 86 S C 1.795 176.451 174.600 0.094 0.000 1.027 86 S CA 1.790 60.048 58.200 0.096 0.000 0.991 86 S CB -0.123 63.116 63.200 0.065 0.000 0.823 86 S HN 0.733 nan 8.310 nan 0.000 0.469 87 S N 1.200 116.949 115.700 0.081 0.000 2.447 87 S HA 0.152 4.622 4.470 -0.000 0.000 0.233 87 S C 1.980 176.637 174.600 0.095 0.000 1.006 87 S CA 0.837 59.080 58.200 0.070 0.000 0.957 87 S CB -0.609 62.622 63.200 0.052 0.000 0.773 87 S HN 0.627 nan 8.310 nan 0.000 0.507 88 A N 1.723 124.626 122.820 0.137 0.000 1.873 88 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 88 A C 2.377 180.094 177.584 0.222 0.000 1.186 88 A CA 1.511 53.663 52.037 0.191 0.000 0.616 88 A CB -1.039 18.119 19.000 0.265 0.000 0.823 88 A HN 0.425 nan 8.150 nan 0.000 0.442 89 V N 0.049 120.090 119.914 0.212 0.000 2.358 89 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 89 V C 2.668 178.857 176.094 0.160 0.000 1.047 89 V CA 1.883 64.284 62.300 0.168 0.000 1.035 89 V CB -0.684 31.193 31.823 0.090 0.000 0.658 89 V HN 0.476 nan 8.190 nan 0.000 0.452 90 M N 0.034 119.690 119.600 0.094 0.000 2.117 90 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 90 M C 2.432 178.745 176.300 0.021 0.000 1.065 90 M CA 2.149 57.467 55.300 0.030 0.000 1.114 90 M CB -1.561 31.053 32.600 0.023 0.000 1.361 90 M HN 0.398 nan 8.290 nan 0.000 0.408 91 A N 0.265 123.120 122.820 0.058 0.000 1.902 91 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 91 A C 2.349 179.974 177.584 0.069 0.000 1.181 91 A CA 1.338 53.407 52.037 0.054 0.000 0.623 91 A CB -0.947 18.093 19.000 0.066 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 L N -1.132 120.171 121.223 0.133 0.000 2.046 92 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 92 L C 2.912 179.884 176.870 0.170 0.000 1.077 92 L CA 1.827 56.791 54.840 0.207 0.000 0.747 92 L CB -0.395 41.852 42.059 0.314 0.000 0.896 92 L HN 0.556 nan 8.230 nan 0.000 0.432 93 Q N -0.454 119.310 119.800 -0.061 0.000 2.083 93 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 93 Q C 2.149 177.973 176.000 -0.292 0.000 0.969 93 Q CA 1.098 56.519 55.803 -0.637 0.000 0.838 93 Q CB 0.204 28.384 28.738 -0.930 0.000 0.900 93 Q HN 0.390 nan 8.270 nan 0.000 0.436 94 E N 0.139 120.256 120.200 -0.138 0.000 2.077 94 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 94 E C 1.836 178.422 176.600 -0.022 0.000 0.989 94 E CA 1.194 57.552 56.400 -0.070 0.000 0.800 94 E CB -0.187 29.494 29.700 -0.031 0.000 0.746 94 E HN 0.429 nan 8.360 nan 0.000 0.452 95 A N 0.943 123.769 122.820 0.010 0.000 1.898 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 95 A C 2.495 180.130 177.584 0.085 0.000 1.181 95 A CA 1.676 53.742 52.037 0.048 0.000 0.620 95 A CB -0.393 18.637 19.000 0.051 0.000 0.819 95 A HN 0.158 nan 8.150 nan 0.000 0.442 96 S N -0.248 115.504 115.700 0.086 0.000 2.368 96 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 96 S C 1.853 176.539 174.600 0.143 0.000 1.029 96 S CA 1.394 59.686 58.200 0.153 0.000 0.988 96 S CB -0.276 63.078 63.200 0.257 0.000 0.838 96 S HN 0.681 nan 8.310 nan 0.000 0.462 97 E N 1.222 121.437 120.200 0.024 0.000 2.072 97 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 97 E C 2.357 178.984 176.600 0.045 0.000 0.985 97 E CA 0.916 57.326 56.400 0.016 0.000 0.801 97 E CB -0.225 29.439 29.700 -0.060 0.000 0.750 97 E HN 0.496 nan 8.360 nan 0.000 0.452 98 A N 0.906 123.755 122.820 0.049 0.000 1.933 98 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 98 A C 2.014 179.636 177.584 0.063 0.000 1.175 98 A CA 1.258 53.325 52.037 0.048 0.000 0.628 98 A CB -0.683 18.345 19.000 0.046 0.000 0.814 98 A HN 0.406 nan 8.150 nan 0.000 0.444 99 Y N 0.537 120.831 120.300 -0.010 0.000 2.145 99 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 99 Y C 1.891 177.757 175.900 -0.056 0.000 1.145 99 Y CA 1.898 59.983 58.100 -0.024 0.000 1.148 99 Y CB -0.350 38.101 38.460 -0.016 0.000 0.981 99 Y HN 0.197 nan 8.280 nan 0.000 0.507 100 L N -1.063 120.076 121.223 -0.140 0.000 2.093 100 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 100 L C 2.378 179.112 176.870 -0.227 0.000 1.085 100 L CA 0.960 55.610 54.840 -0.318 0.000 0.755 100 L CB -0.681 41.337 42.059 -0.069 0.000 0.904 100 L HN 0.150 nan 8.230 nan 0.000 0.435 101 V N 0.160 120.067 119.914 -0.012 0.000 2.295 101 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 101 V C 2.736 178.842 176.094 0.021 0.000 1.049 101 V CA 1.889 64.247 62.300 0.097 0.000 1.024 101 V CB -0.765 31.096 31.823 0.063 0.000 0.648 101 V HN 0.478 nan 8.190 nan 0.000 0.447 102 A N -0.377 122.402 122.820 -0.068 0.000 1.969 102 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 102 A C 2.127 179.620 177.584 -0.152 0.000 1.169 102 A CA 1.880 53.869 52.037 -0.081 0.000 0.635 102 A CB -0.508 18.447 19.000 -0.074 0.000 0.810 102 A HN 0.468 nan 8.150 nan 0.000 0.445 103 L N -1.445 119.578 121.223 -0.334 0.000 2.093 103 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 103 L C 2.108 178.818 176.870 -0.266 0.000 1.085 103 L CA 1.716 56.309 54.840 -0.410 0.000 0.755 103 L CB -0.678 40.944 42.059 -0.728 0.000 0.904 103 L HN 0.405 nan 8.230 nan 0.000 0.435 104 F N 0.046 119.917 119.950 -0.132 0.000 2.234 104 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 104 F C 2.335 178.100 175.800 -0.058 0.000 1.087 104 F CA 1.134 59.086 58.000 -0.080 0.000 1.340 104 F CB -0.067 38.893 39.000 -0.067 0.000 1.031 104 F HN 0.199 nan 8.300 nan 0.000 0.500 105 E N 0.246 120.515 120.200 0.115 0.000 2.051 105 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 105 E C 1.661 178.280 176.600 0.032 0.000 0.991 105 E CA 1.490 57.926 56.400 0.060 0.000 0.799 105 E CB -0.194 29.522 29.700 0.027 0.000 0.748 105 E HN 0.339 nan 8.360 nan 0.000 0.449 106 D N 0.106 120.503 120.400 -0.005 0.000 2.144 106 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 106 D C 1.974 178.273 176.300 -0.001 0.000 0.984 106 D CA 1.201 55.190 54.000 -0.019 0.000 0.834 106 D CB -0.525 40.244 40.800 -0.052 0.000 0.955 106 D HN 0.077 nan 8.370 nan 0.000 0.465 107 T N 0.698 115.260 114.554 0.014 0.000 2.684 107 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 107 T C 1.756 176.496 174.700 0.068 0.000 1.036 107 T CA 1.377 63.505 62.100 0.046 0.000 1.148 107 T CB -0.324 68.603 68.868 0.099 0.000 0.863 107 T HN 0.065 nan 8.240 nan 0.000 0.436 108 N N 0.898 119.647 118.700 0.081 0.000 2.120 108 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 108 N C 1.732 177.271 175.510 0.049 0.000 1.024 108 N CA 1.020 54.108 53.050 0.063 0.000 0.852 108 N CB -0.472 38.049 38.487 0.056 0.000 1.003 108 N HN 0.338 nan 8.380 nan 0.000 0.424 109 L N -0.562 120.685 121.223 0.039 0.000 2.083 109 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 109 L C 2.297 179.200 176.870 0.054 0.000 1.083 109 L CA 0.767 55.629 54.840 0.037 0.000 0.752 109 L CB -0.463 41.604 42.059 0.013 0.000 0.899 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 C N -0.407 118.916 119.300 0.039 0.000 2.446 110 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 110 C C 3.138 178.186 174.990 0.097 0.000 1.275 110 C CA 0.615 59.666 59.018 0.054 0.000 1.727 110 C CB -0.956 26.798 27.740 0.023 0.000 2.010 110 C HN 0.609 nan 8.230 nan 0.000 0.486 111 A N 0.602 123.465 122.820 0.072 0.000 1.898 111 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 111 A C 2.006 179.630 177.584 0.065 0.000 1.181 111 A CA 1.497 53.572 52.037 0.063 0.000 0.620 111 A CB -0.601 18.429 19.000 0.050 0.000 0.819 111 A HN 0.590 nan 8.150 nan 0.000 0.442 112 I N -1.266 119.345 120.570 0.069 0.000 2.361 112 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 112 I C 2.441 178.607 176.117 0.081 0.000 1.133 112 I CA 1.697 63.034 61.300 0.060 0.000 1.413 112 I CB -0.431 37.602 38.000 0.054 0.000 1.073 112 I HN 0.533 nan 8.210 nan 0.000 0.424 113 H N 1.292 120.367 119.070 0.009 0.000 2.421 113 H HA -0.049 4.506 4.556 -0.000 0.000 0.298 113 H C 1.896 177.228 175.328 0.007 0.000 1.087 113 H CA 1.505 57.558 56.048 0.007 0.000 1.330 113 H CB 0.129 29.895 29.762 0.007 0.000 1.388 113 H HN 0.292 nan 8.280 nan 0.000 0.526 114 A N 0.044 122.890 122.820 0.043 0.000 2.327 114 A HA 0.172 4.492 4.320 -0.000 0.000 0.228 114 A C 0.549 178.117 177.584 -0.027 0.000 1.275 114 A CA 0.265 52.293 52.037 -0.016 0.000 0.875 114 A CB -0.396 18.626 19.000 0.037 0.000 0.925 114 A HN 0.544 nan 8.150 nan 0.000 0.493 115 K N -1.076 119.305 120.400 -0.032 0.000 3.129 115 K HA -0.184 4.136 4.320 -0.000 0.000 0.273 115 K C 0.006 176.603 176.600 -0.004 0.000 1.123 115 K CA 1.032 57.305 56.287 -0.023 0.000 0.800 115 K CB -1.255 31.224 32.500 -0.035 0.000 1.238 115 K HN 0.678 nan 8.250 nan 0.000 0.492 116 R N -0.501 120.004 120.500 0.008 0.000 2.923 116 R HA 0.513 4.852 4.340 -0.000 0.000 0.252 116 R C 1.018 177.327 176.300 0.015 0.000 1.130 116 R CA -0.197 55.910 56.100 0.012 0.000 1.043 116 R CB 1.379 31.689 30.300 0.017 0.000 1.205 116 R HN 0.056 nan 8.270 nan 0.000 0.495 117 V N -3.448 116.473 119.914 0.012 0.000 3.398 117 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 117 V C -0.176 175.924 176.094 0.009 0.000 1.496 117 V CA -0.177 62.130 62.300 0.011 0.000 1.044 117 V CB 1.115 32.942 31.823 0.006 0.000 0.880 117 V HN 0.555 nan 8.190 nan 0.000 0.443 118 T N 4.629 119.191 114.554 0.012 0.000 2.772 118 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 118 T C 0.015 174.728 174.700 0.023 0.000 0.994 118 T CA -0.158 61.949 62.100 0.011 0.000 0.951 118 T CB 1.540 70.414 68.868 0.010 0.000 0.933 118 T HN 0.538 nan 8.240 nan 0.000 0.447 119 I N 1.504 122.090 120.570 0.026 0.000 2.634 119 I HA 0.556 4.726 4.170 -0.000 0.000 0.284 119 I C -0.181 175.967 176.117 0.052 0.000 1.124 119 I CA -0.370 60.961 61.300 0.051 0.000 1.417 119 I CB 0.377 38.427 38.000 0.082 0.000 1.396 119 I HN 0.469 nan 8.210 nan 0.000 0.571 120 M N 4.953 124.586 119.600 0.055 0.000 2.690 120 M HA 0.413 4.893 4.480 -0.000 0.000 0.302 120 M C -1.998 174.333 176.300 0.053 0.000 1.234 120 M CA -1.514 53.815 55.300 0.049 0.000 0.853 120 M CB 1.960 34.581 32.600 0.036 0.000 1.748 120 M HN 0.239 nan 8.290 nan 0.000 0.469 121 P HA -0.211 nan 4.420 nan 0.000 0.216 121 P C 0.666 177.984 177.300 0.031 0.000 1.150 121 P CA 1.547 64.671 63.100 0.041 0.000 0.843 121 P CB -0.088 31.632 31.700 0.034 0.000 0.787 122 K N -1.073 119.345 120.400 0.030 0.000 2.283 122 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 122 K C 1.168 177.784 176.600 0.026 0.000 1.048 122 K CA 1.413 57.716 56.287 0.026 0.000 0.948 122 K CB -0.630 31.886 32.500 0.026 0.000 0.742 122 K HN 0.111 nan 8.250 nan 0.000 0.458 123 D N 1.555 121.975 120.400 0.033 0.000 2.123 123 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 123 D C 2.062 178.373 176.300 0.018 0.000 0.976 123 D CA 0.929 54.949 54.000 0.033 0.000 0.831 123 D CB -0.063 40.767 40.800 0.049 0.000 0.974 123 D HN 0.264 nan 8.370 nan 0.000 0.469 124 I N 0.940 121.520 120.570 0.016 0.000 2.252 124 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 124 I C 2.421 178.527 176.117 -0.019 0.000 1.102 124 I CA 1.026 62.315 61.300 -0.018 0.000 1.385 124 I CB -0.137 37.848 38.000 -0.025 0.000 1.064 124 I HN -0.062 nan 8.210 nan 0.000 0.414 125 Q N 0.153 119.952 119.800 -0.001 0.000 2.084 125 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 125 Q C 2.240 178.239 176.000 -0.001 0.000 0.978 125 Q CA 1.428 57.232 55.803 0.002 0.000 0.844 125 Q CB -0.232 28.512 28.738 0.009 0.000 0.898 125 Q HN 0.349 nan 8.270 nan 0.000 0.426 126 L N 0.725 121.948 121.223 0.000 0.000 1.989 126 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 126 L C 2.159 179.019 176.870 -0.017 0.000 1.071 126 L CA 2.237 57.074 54.840 -0.005 0.000 0.749 126 L CB -0.968 41.090 42.059 -0.001 0.000 0.890 126 L HN 0.158 nan 8.230 nan 0.000 0.431 127 A N -0.435 122.371 122.820 -0.023 0.000 1.908 127 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 127 A C 2.427 179.993 177.584 -0.030 0.000 1.181 127 A CA 1.986 54.002 52.037 -0.036 0.000 0.627 127 A CB -0.584 18.385 19.000 -0.051 0.000 0.818 127 A HN 0.536 nan 8.150 nan 0.000 0.445 128 R N -1.226 119.260 120.500 -0.023 0.000 2.092 128 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 128 R C 2.430 178.733 176.300 0.004 0.000 1.119 128 R CA 1.428 57.527 56.100 -0.002 0.000 0.970 128 R CB -0.261 30.045 30.300 0.010 0.000 0.864 128 R HN 0.514 nan 8.270 nan 0.000 0.440 129 R N 1.639 122.138 120.500 -0.001 0.000 2.081 129 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 129 R C 1.820 178.118 176.300 -0.004 0.000 1.131 129 R CA 1.572 57.672 56.100 0.000 0.000 0.960 129 R CB -0.621 29.679 30.300 -0.001 0.000 0.856 129 R HN 0.197 nan 8.270 nan 0.000 0.436 130 I N 0.218 120.781 120.570 -0.011 0.000 2.315 130 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 130 I C 2.214 178.325 176.117 -0.010 0.000 1.117 130 I CA 1.165 62.456 61.300 -0.015 0.000 1.404 130 I CB -0.209 37.774 38.000 -0.028 0.000 1.071 130 I HN 0.147 nan 8.210 nan 0.000 0.419 131 R N 0.796 121.292 120.500 -0.006 0.000 2.237 131 R HA -0.021 4.319 4.340 -0.000 0.000 0.219 131 R C 1.420 177.726 176.300 0.010 0.000 1.080 131 R CA 0.831 56.933 56.100 0.003 0.000 0.995 131 R CB -0.202 30.105 30.300 0.012 0.000 0.875 131 R HN 0.523 nan 8.270 nan 0.000 0.462 132 G N 0.658 109.463 108.800 0.008 0.000 2.132 132 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.234 132 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.234 132 G C 0.408 175.317 174.900 0.014 0.000 0.989 132 G CA 0.351 45.456 45.100 0.009 0.000 0.676 132 G HN 0.444 nan 8.290 nan 0.000 0.522 133 E N -0.981 119.233 120.200 0.023 0.000 2.385 133 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 133 E C 2.563 179.176 176.600 0.020 0.000 1.013 133 E CA 0.326 56.744 56.400 0.030 0.000 0.866 133 E CB 0.189 29.926 29.700 0.061 0.000 0.832 133 E HN 0.528 nan 8.360 nan 0.000 0.500 134 R N 0.060 120.569 120.500 0.016 0.000 2.257 134 R HA 0.260 4.600 4.340 -0.000 0.000 0.195 134 R C 0.880 177.184 176.300 0.007 0.000 0.921 134 R CA 0.229 56.336 56.100 0.011 0.000 1.069 134 R CB 0.498 30.804 30.300 0.010 0.000 1.115 134 R HN -0.040 nan 8.270 nan 0.000 0.571 135 A N 0.000 122.824 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.004 0.000 0.836 135 A CB 0.000 19.001 19.000 0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486