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 2nzd_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGER 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 0.000 177.320 177.300 0.033 0.000 1.155 38 P CA 0.000 63.111 63.100 0.018 0.000 0.800 38 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 39 H N 1.649 120.671 119.070 -0.080 0.000 2.495 39 H HA 0.666 5.221 4.556 -0.001 0.000 0.348 39 H C -0.903 174.334 175.328 -0.151 0.000 1.113 39 H CA -0.584 55.381 56.048 -0.137 0.000 1.195 39 H CB 2.131 31.784 29.762 -0.181 0.000 1.521 39 H HN 0.404 nan 8.280 nan 0.000 0.509 40 R N 4.763 124.779 120.500 -0.807 0.000 2.512 40 R HA 0.162 4.502 4.340 -0.001 0.000 0.291 40 R C -1.442 174.530 176.300 -0.546 0.000 1.097 40 R CA -0.568 55.241 56.100 -0.484 0.000 0.940 40 R CB 1.093 31.258 30.300 -0.225 0.000 1.198 40 R HN 0.553 nan 8.270 nan 0.000 0.429 41 Y N 2.911 123.079 120.300 -0.220 0.000 2.411 41 Y HA 0.193 4.743 4.550 -0.001 0.000 0.333 41 Y C 1.080 176.936 175.900 -0.074 0.000 1.186 41 Y CA -0.123 57.915 58.100 -0.104 0.000 1.381 41 Y CB 0.738 39.196 38.460 -0.005 0.000 1.273 41 Y HN 0.237 nan 8.280 nan 0.000 0.546 42 R N 3.313 123.893 120.500 0.133 0.000 2.679 42 R HA 0.181 4.520 4.340 -0.001 0.000 0.269 42 R C -2.527 173.806 176.300 0.056 0.000 1.076 42 R CA -1.800 54.335 56.100 0.059 0.000 1.160 42 R CB -0.373 29.952 30.300 0.042 0.000 1.054 42 R HN 0.361 nan 8.270 nan 0.000 0.507 43 P HA -0.013 nan 4.420 nan 0.000 0.263 43 P C 0.642 177.950 177.300 0.013 0.000 1.195 43 P CA 0.977 64.088 63.100 0.020 0.000 0.762 43 P CB 0.492 32.199 31.700 0.011 0.000 0.799 44 G N 2.326 111.129 108.800 0.005 0.000 2.258 44 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.233 44 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.233 44 G C 1.324 176.214 174.900 -0.017 0.000 1.006 44 G CA 0.532 45.628 45.100 -0.006 0.000 0.620 44 G HN 0.453 nan 8.290 nan 0.000 0.511 45 T N 0.817 115.363 114.554 -0.013 0.000 2.746 45 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 45 T C 2.541 177.172 174.700 -0.115 0.000 1.039 45 T CA 2.132 64.205 62.100 -0.045 0.000 1.142 45 T CB -0.163 68.704 68.868 -0.001 0.000 0.866 45 T HN 0.403 nan 8.240 nan 0.000 0.444 46 V N 1.514 121.364 119.914 -0.106 0.000 2.591 46 V HA -0.006 4.113 4.120 -0.001 0.000 0.249 46 V C 2.833 178.887 176.094 -0.067 0.000 1.053 46 V CA 1.183 63.410 62.300 -0.122 0.000 1.068 46 V CB -1.264 30.517 31.823 -0.071 0.000 0.689 46 V HN 0.468 nan 8.190 nan 0.000 0.462 47 A N 0.597 123.394 122.820 -0.039 0.000 1.873 47 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 47 A C 2.148 179.715 177.584 -0.028 0.000 1.193 47 A CA 2.036 54.058 52.037 -0.024 0.000 0.629 47 A CB -0.708 18.279 19.000 -0.021 0.000 0.826 47 A HN 0.384 nan 8.150 nan 0.000 0.447 48 L N -0.371 120.829 121.223 -0.038 0.000 2.012 48 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 48 L C 2.564 179.401 176.870 -0.055 0.000 1.073 48 L CA 2.324 57.140 54.840 -0.040 0.000 0.748 48 L CB -1.178 40.857 42.059 -0.040 0.000 0.891 48 L HN 0.580 nan 8.230 nan 0.000 0.431 49 R N -0.335 120.115 120.500 -0.083 0.000 2.117 49 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 49 R C 2.140 178.378 176.300 -0.103 0.000 1.143 49 R CA 1.673 57.708 56.100 -0.109 0.000 0.968 49 R CB -0.058 30.148 30.300 -0.158 0.000 0.863 49 R HN 0.470 nan 8.270 nan 0.000 0.444 50 E N 0.025 120.186 120.200 -0.065 0.000 2.028 50 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 50 E C 2.055 178.669 176.600 0.024 0.000 0.984 50 E CA 1.341 57.724 56.400 -0.028 0.000 0.800 50 E CB -0.104 29.650 29.700 0.091 0.000 0.758 50 E HN 0.319 nan 8.360 nan 0.000 0.448 51 I N 1.284 121.875 120.570 0.036 0.000 2.091 51 I HA -0.417 3.753 4.170 -0.001 0.000 0.240 51 I C 2.547 178.670 176.117 0.009 0.000 1.046 51 I CA 1.559 62.881 61.300 0.037 0.000 1.306 51 I CB -0.324 37.679 38.000 0.004 0.000 1.018 51 I HN 0.091 nan 8.210 nan 0.000 0.404 52 R N -0.106 120.374 120.500 -0.033 0.000 2.096 52 R HA -0.229 4.111 4.340 -0.001 0.000 0.240 52 R C 2.454 178.701 176.300 -0.089 0.000 1.139 52 R CA 1.672 57.740 56.100 -0.053 0.000 0.952 52 R CB -0.590 29.673 30.300 -0.062 0.000 0.854 52 R HN 0.421 nan 8.270 nan 0.000 0.436 53 R N 0.444 120.841 120.500 -0.171 0.000 2.070 53 R HA -0.164 4.176 4.340 -0.001 0.000 0.233 53 R C 1.938 178.050 176.300 -0.313 0.000 1.137 53 R CA 1.719 57.637 56.100 -0.302 0.000 0.945 53 R CB -0.285 29.716 30.300 -0.499 0.000 0.845 53 R HN 0.305 nan 8.270 nan 0.000 0.430 54 Y N 0.372 120.651 120.300 -0.036 0.000 2.439 54 Y HA -0.059 4.491 4.550 -0.001 0.000 0.292 54 Y C 2.394 178.277 175.900 -0.028 0.000 1.130 54 Y CA 0.786 58.866 58.100 -0.034 0.000 1.254 54 Y CB 0.153 38.588 38.460 -0.042 0.000 1.000 54 Y HN 0.214 nan 8.280 nan 0.000 0.554 55 Q N -0.036 119.811 119.800 0.079 0.000 2.311 55 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 55 Q C 1.813 177.823 176.000 0.016 0.000 0.954 55 Q CA 0.746 56.575 55.803 0.043 0.000 0.885 55 Q CB 0.052 28.805 28.738 0.025 0.000 0.963 55 Q HN 0.419 nan 8.270 nan 0.000 0.471 56 K N 0.522 120.917 120.400 -0.009 0.000 2.155 56 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 56 K C 1.085 177.681 176.600 -0.006 0.000 1.052 56 K CA 0.841 57.116 56.287 -0.019 0.000 0.948 56 K CB 0.290 32.762 32.500 -0.046 0.000 0.728 56 K HN 0.106 nan 8.250 nan 0.000 0.448 57 S N -1.351 114.354 115.700 0.007 0.000 2.747 57 S HA 0.236 4.706 4.470 -0.001 0.000 0.300 57 S C 0.734 175.360 174.600 0.044 0.000 1.121 57 S CA -0.257 57.956 58.200 0.021 0.000 0.995 57 S CB 1.703 64.916 63.200 0.022 0.000 1.113 57 S HN 0.185 nan 8.310 nan 0.000 0.547 58 T N -2.994 111.582 114.554 0.037 0.000 3.016 58 T HA 0.264 4.613 4.350 -0.001 0.000 0.271 58 T C -0.263 174.451 174.700 0.024 0.000 0.968 58 T CA -0.224 61.893 62.100 0.028 0.000 0.891 58 T CB -0.502 68.375 68.868 0.015 0.000 1.149 58 T HN 0.689 nan 8.240 nan 0.000 0.524 59 E N 2.288 122.508 120.200 0.034 0.000 2.436 59 E HA 0.370 4.719 4.350 -0.001 0.000 0.262 59 E C -0.185 176.416 176.600 0.001 0.000 1.063 59 E CA -0.355 56.058 56.400 0.021 0.000 0.944 59 E CB 0.145 29.865 29.700 0.034 0.000 0.950 59 E HN 0.412 nan 8.360 nan 0.000 0.444 60 L N 1.992 123.198 121.223 -0.029 0.000 2.426 60 L HA 0.064 4.404 4.340 -0.001 0.000 0.271 60 L C 0.793 177.624 176.870 -0.064 0.000 1.169 60 L CA -0.059 54.739 54.840 -0.069 0.000 0.836 60 L CB 0.211 42.204 42.059 -0.110 0.000 1.112 60 L HN 0.562 nan 8.230 nan 0.000 0.465 61 L N 3.924 125.091 121.223 -0.092 0.000 2.766 61 L HA 0.334 4.674 4.340 -0.001 0.000 0.242 61 L C 0.223 177.036 176.870 -0.095 0.000 1.136 61 L CA -0.004 54.771 54.840 -0.109 0.000 0.933 61 L CB 0.280 42.226 42.059 -0.188 0.000 1.241 61 L HN 0.491 nan 8.230 nan 0.000 0.522 62 I N 0.574 121.089 120.570 -0.092 0.000 2.392 62 I HA 0.248 4.418 4.170 -0.001 0.000 0.295 62 I C 0.289 176.384 176.117 -0.037 0.000 0.985 62 I CA -0.725 60.544 61.300 -0.053 0.000 1.221 62 I CB 1.092 39.062 38.000 -0.051 0.000 1.366 62 I HN 0.019 nan 8.210 nan 0.000 0.467 63 R N 5.285 125.789 120.500 0.007 0.000 2.489 63 R HA 0.098 4.438 4.340 -0.001 0.000 0.287 63 R C 0.822 177.153 176.300 0.052 0.000 1.053 63 R CA -0.121 55.991 56.100 0.020 0.000 1.036 63 R CB 0.451 30.767 30.300 0.026 0.000 0.966 63 R HN 0.623 nan 8.270 nan 0.000 0.432 64 K N 1.440 121.864 120.400 0.039 0.000 2.057 64 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 64 K C 1.957 178.624 176.600 0.111 0.000 1.049 64 K CA 1.221 57.550 56.287 0.070 0.000 0.931 64 K CB -0.112 32.410 32.500 0.035 0.000 0.714 64 K HN 0.273 nan 8.250 nan 0.000 0.440 65 L N 1.624 122.886 121.223 0.065 0.000 2.027 65 L HA -0.080 4.260 4.340 -0.001 0.000 0.206 65 L C -1.260 175.632 176.870 0.038 0.000 1.074 65 L CA 1.651 56.517 54.840 0.042 0.000 0.745 65 L CB -0.909 41.164 42.059 0.025 0.000 0.898 65 L HN 0.039 nan 8.230 nan 0.000 0.433 66 P HA -0.215 nan 4.420 nan 0.000 0.217 66 P C 1.756 179.082 177.300 0.044 0.000 1.150 66 P CA 1.494 64.617 63.100 0.038 0.000 0.832 66 P CB -0.324 31.406 31.700 0.050 0.000 0.787 67 F N 0.836 120.764 119.950 -0.037 0.000 2.134 67 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 67 F C 2.557 178.309 175.800 -0.080 0.000 1.097 67 F CA 1.625 59.596 58.000 -0.047 0.000 1.264 67 F CB -0.687 38.289 39.000 -0.040 0.000 1.001 67 F HN -0.130 nan 8.300 nan 0.000 0.479 68 Q N 0.055 119.835 119.800 -0.035 0.000 2.084 68 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 68 Q C 2.496 178.346 176.000 -0.250 0.000 0.978 68 Q CA 1.474 57.175 55.803 -0.169 0.000 0.844 68 Q CB -0.143 28.559 28.738 -0.061 0.000 0.898 68 Q HN 0.385 nan 8.270 nan 0.000 0.426 69 R N 0.023 120.431 120.500 -0.153 0.000 2.083 69 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 69 R C 2.433 178.630 176.300 -0.172 0.000 1.137 69 R CA 1.429 57.451 56.100 -0.129 0.000 0.951 69 R CB -0.491 29.764 30.300 -0.075 0.000 0.851 69 R HN 0.261 nan 8.270 nan 0.000 0.434 70 L N 0.802 121.893 121.223 -0.220 0.000 2.017 70 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 70 L C 2.167 178.864 176.870 -0.288 0.000 1.073 70 L CA 1.520 56.219 54.840 -0.235 0.000 0.745 70 L CB -0.397 41.511 42.059 -0.253 0.000 0.894 70 L HN -0.085 nan 8.230 nan 0.000 0.432 71 V N -0.038 119.602 119.914 -0.456 0.000 2.282 71 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 71 V C 2.763 178.705 176.094 -0.254 0.000 1.057 71 V CA 2.374 64.415 62.300 -0.432 0.000 1.032 71 V CB -0.688 30.746 31.823 -0.649 0.000 0.645 71 V HN 0.473 nan 8.190 nan 0.000 0.447 72 R N -0.536 119.817 120.500 -0.246 0.000 2.081 72 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 72 R C 2.447 178.741 176.300 -0.010 0.000 1.131 72 R CA 1.705 57.780 56.100 -0.042 0.000 0.960 72 R CB -0.306 29.974 30.300 -0.033 0.000 0.856 72 R HN 0.662 nan 8.270 nan 0.000 0.436 73 E N 0.809 120.966 120.200 -0.072 0.000 2.077 73 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 73 E C 1.874 178.415 176.600 -0.098 0.000 0.989 73 E CA 1.160 57.515 56.400 -0.075 0.000 0.800 73 E CB 0.003 29.652 29.700 -0.086 0.000 0.746 73 E HN 0.281 nan 8.360 nan 0.000 0.452 74 I N 0.947 121.458 120.570 -0.098 0.000 2.252 74 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 74 I C 2.558 178.592 176.117 -0.139 0.000 1.102 74 I CA 1.057 62.285 61.300 -0.120 0.000 1.385 74 I CB -0.247 37.727 38.000 -0.042 0.000 1.064 74 I HN 0.168 nan 8.210 nan 0.000 0.414 75 A N -0.057 122.795 122.820 0.053 0.000 1.933 75 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 75 A C 2.229 179.839 177.584 0.043 0.000 1.175 75 A CA 1.818 53.969 52.037 0.190 0.000 0.628 75 A CB -0.640 18.575 19.000 0.358 0.000 0.814 75 A HN 0.417 nan 8.150 nan 0.000 0.444 76 Q N 0.318 120.107 119.800 -0.017 0.000 2.234 76 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 76 Q C 1.096 177.023 176.000 -0.121 0.000 0.980 76 Q CA 1.900 57.677 55.803 -0.044 0.000 0.869 76 Q CB -0.325 28.390 28.738 -0.038 0.000 0.912 76 Q HN 0.647 nan 8.270 nan 0.000 0.436 77 D N -1.292 118.933 120.400 -0.291 0.000 2.269 77 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 77 D C 1.012 177.103 176.300 -0.348 0.000 0.963 77 D CA 0.828 54.586 54.000 -0.402 0.000 0.864 77 D CB 0.024 40.444 40.800 -0.633 0.000 0.936 77 D HN 0.388 nan 8.370 nan 0.000 0.505 78 F N 0.112 120.063 119.950 0.001 0.000 2.383 78 F HA 0.198 4.725 4.527 -0.001 0.000 0.287 78 F C 1.292 177.085 175.800 -0.011 0.000 1.069 78 F CA 0.026 58.023 58.000 -0.005 0.000 1.402 78 F CB 0.707 39.705 39.000 -0.003 0.000 1.116 78 F HN -0.339 nan 8.300 nan 0.000 0.549 79 K N 0.452 120.941 120.400 0.149 0.000 2.543 79 K HA 0.251 4.571 4.320 -0.001 0.000 0.255 79 K C -0.677 175.941 176.600 0.031 0.000 0.934 79 K CA -0.512 55.816 56.287 0.068 0.000 0.810 79 K CB 1.879 34.408 32.500 0.049 0.000 1.315 79 K HN 0.036 nan 8.250 nan 0.000 0.433 80 T N -0.221 114.341 114.554 0.013 0.000 2.874 80 T HA 0.182 4.532 4.350 -0.001 0.000 0.281 80 T C 0.211 174.910 174.700 -0.000 0.000 0.994 80 T CA 0.010 62.112 62.100 0.004 0.000 1.015 80 T CB 0.826 69.694 68.868 -0.001 0.000 1.028 80 T HN 0.759 nan 8.240 nan 0.000 0.523 81 D N -0.092 120.310 120.400 0.002 0.000 2.740 81 D HA -0.146 4.493 4.640 -0.001 0.000 0.231 81 D C -0.745 175.547 176.300 -0.014 0.000 1.194 81 D CA 0.471 54.471 54.000 0.000 0.000 0.673 81 D CB -1.434 39.364 40.800 -0.003 0.000 0.995 81 D HN 0.606 nan 8.370 nan 0.000 0.411 82 L N 0.872 122.086 121.223 -0.014 0.000 2.343 82 L HA 0.547 4.886 4.340 -0.001 0.000 0.275 82 L C 1.330 178.171 176.870 -0.049 0.000 1.056 82 L CA -0.757 54.035 54.840 -0.080 0.000 0.804 82 L CB 1.344 43.311 42.059 -0.154 0.000 1.203 82 L HN 0.055 nan 8.230 nan 0.000 0.440 83 R N 1.657 122.093 120.500 -0.107 0.000 2.856 83 R HA 0.642 4.981 4.340 -0.001 0.000 0.258 83 R C -1.532 174.676 176.300 -0.152 0.000 1.066 83 R CA -0.693 55.394 56.100 -0.023 0.000 1.045 83 R CB 1.731 32.030 30.300 -0.000 0.000 1.178 83 R HN 0.285 nan 8.270 nan 0.000 0.499 84 F N 0.631 120.590 119.950 0.015 0.000 2.562 84 F HA 0.222 4.748 4.527 -0.001 0.000 0.319 84 F C 0.045 175.859 175.800 0.022 0.000 1.154 84 F CA -0.665 57.347 58.000 0.020 0.000 0.931 84 F CB 2.201 41.215 39.000 0.023 0.000 1.198 84 F HN 0.251 nan 8.300 nan 0.000 0.444 85 Q N 1.488 121.395 119.800 0.180 0.000 2.304 85 Q HA -0.037 4.303 4.340 -0.001 0.000 0.301 85 Q C 1.311 177.409 176.000 0.164 0.000 1.063 85 Q CA 0.288 56.171 55.803 0.133 0.000 0.947 85 Q CB 1.195 29.987 28.738 0.090 0.000 1.201 85 Q HN 0.815 nan 8.270 nan 0.000 0.389 86 S N 1.454 117.221 115.700 0.112 0.000 2.383 86 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 86 S C 1.773 176.423 174.600 0.084 0.000 1.030 86 S CA 1.841 60.095 58.200 0.091 0.000 1.002 86 S CB -0.014 63.224 63.200 0.063 0.000 0.829 86 S HN 0.779 nan 8.310 nan 0.000 0.467 87 S N 0.932 116.679 115.700 0.077 0.000 2.453 87 S HA 0.215 4.684 4.470 -0.001 0.000 0.231 87 S C 1.981 176.634 174.600 0.089 0.000 1.005 87 S CA 0.787 59.028 58.200 0.067 0.000 0.949 87 S CB -0.525 62.706 63.200 0.052 0.000 0.774 87 S HN 0.604 nan 8.310 nan 0.000 0.510 88 A N 1.685 124.581 122.820 0.128 0.000 1.933 88 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 88 A C 2.333 180.025 177.584 0.181 0.000 1.175 88 A CA 1.686 53.828 52.037 0.176 0.000 0.628 88 A CB -0.962 18.197 19.000 0.265 0.000 0.814 88 A HN 0.475 nan 8.150 nan 0.000 0.444 89 V N -0.418 119.584 119.914 0.148 0.000 2.488 89 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 89 V C 2.600 178.772 176.094 0.129 0.000 1.046 89 V CA 1.615 63.975 62.300 0.100 0.000 1.053 89 V CB -0.732 31.102 31.823 0.019 0.000 0.679 89 V HN 0.439 nan 8.190 nan 0.000 0.458 90 M N 0.614 120.261 119.600 0.079 0.000 2.073 90 M HA -0.199 4.281 4.480 -0.001 0.000 0.258 90 M C 2.486 178.804 176.300 0.030 0.000 1.070 90 M CA 2.450 57.771 55.300 0.034 0.000 1.103 90 M CB -1.623 30.994 32.600 0.028 0.000 1.321 90 M HN 0.401 nan 8.290 nan 0.000 0.405 91 A N 0.250 123.104 122.820 0.056 0.000 1.884 91 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 91 A C 2.346 179.972 177.584 0.070 0.000 1.197 91 A CA 1.909 53.980 52.037 0.055 0.000 0.637 91 A CB -1.159 17.881 19.000 0.067 0.000 0.827 91 A HN 0.507 nan 8.150 nan 0.000 0.450 92 L N -1.211 120.086 121.223 0.124 0.000 2.083 92 L HA -0.253 4.086 4.340 -0.001 0.000 0.209 92 L C 2.907 179.884 176.870 0.178 0.000 1.083 92 L CA 1.848 56.799 54.840 0.185 0.000 0.752 92 L CB -0.466 41.745 42.059 0.252 0.000 0.899 92 L HN 0.587 nan 8.230 nan 0.000 0.433 93 Q N -0.233 119.578 119.800 0.018 0.000 2.016 93 Q HA -0.212 4.127 4.340 -0.001 0.000 0.200 93 Q C 2.192 178.052 176.000 -0.234 0.000 0.978 93 Q CA 1.405 56.924 55.803 -0.475 0.000 0.833 93 Q CB 0.123 28.424 28.738 -0.729 0.000 0.895 93 Q HN 0.388 nan 8.270 nan 0.000 0.427 94 E N 0.129 120.263 120.200 -0.109 0.000 2.070 94 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 94 E C 1.858 178.452 176.600 -0.011 0.000 1.004 94 E CA 1.306 57.673 56.400 -0.054 0.000 0.805 94 E CB -0.279 29.408 29.700 -0.021 0.000 0.744 94 E HN 0.472 nan 8.360 nan 0.000 0.451 95 A N 1.033 123.865 122.820 0.020 0.000 1.898 95 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 95 A C 2.495 180.132 177.584 0.088 0.000 1.181 95 A CA 1.649 53.717 52.037 0.052 0.000 0.620 95 A CB -0.382 18.648 19.000 0.050 0.000 0.819 95 A HN 0.164 nan 8.150 nan 0.000 0.442 96 S N -0.198 115.554 115.700 0.087 0.000 2.368 96 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 96 S C 1.849 176.535 174.600 0.144 0.000 1.029 96 S CA 1.436 59.722 58.200 0.144 0.000 0.988 96 S CB -0.263 63.060 63.200 0.206 0.000 0.838 96 S HN 0.690 nan 8.310 nan 0.000 0.462 97 E N 1.301 121.524 120.200 0.037 0.000 2.072 97 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 97 E C 2.443 179.077 176.600 0.056 0.000 0.982 97 E CA 0.828 57.243 56.400 0.026 0.000 0.803 97 E CB -0.272 29.397 29.700 -0.053 0.000 0.755 97 E HN 0.479 nan 8.360 nan 0.000 0.453 98 A N 1.212 124.065 122.820 0.056 0.000 1.917 98 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 98 A C 2.081 179.718 177.584 0.089 0.000 1.182 98 A CA 1.762 53.837 52.037 0.063 0.000 0.633 98 A CB -0.897 18.140 19.000 0.062 0.000 0.819 98 A HN 0.457 nan 8.150 nan 0.000 0.448 99 Y N 0.245 120.547 120.300 0.003 0.000 2.200 99 Y HA -0.097 4.453 4.550 -0.001 0.000 0.290 99 Y C 1.912 177.798 175.900 -0.025 0.000 1.137 99 Y CA 1.858 59.953 58.100 -0.007 0.000 1.163 99 Y CB -0.265 38.192 38.460 -0.005 0.000 0.988 99 Y HN 0.198 nan 8.280 nan 0.000 0.518 100 L N -1.024 120.175 121.223 -0.040 0.000 2.109 100 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 100 L C 2.348 179.163 176.870 -0.091 0.000 1.086 100 L CA 0.820 55.546 54.840 -0.191 0.000 0.760 100 L CB -0.617 41.457 42.059 0.025 0.000 0.910 100 L HN 0.119 nan 8.230 nan 0.000 0.437 101 V N 0.178 120.126 119.914 0.057 0.000 2.407 101 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 101 V C 2.690 178.812 176.094 0.046 0.000 1.055 101 V CA 1.840 64.217 62.300 0.127 0.000 1.049 101 V CB -0.782 31.084 31.823 0.071 0.000 0.662 101 V HN 0.482 nan 8.190 nan 0.000 0.455 102 A N -0.436 122.347 122.820 -0.061 0.000 1.968 102 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 102 A C 2.099 179.592 177.584 -0.151 0.000 1.169 102 A CA 1.615 53.603 52.037 -0.082 0.000 0.638 102 A CB -0.394 18.558 19.000 -0.080 0.000 0.812 102 A HN 0.467 nan 8.150 nan 0.000 0.446 103 L N -1.593 119.437 121.223 -0.322 0.000 2.156 103 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 103 L C 2.017 178.735 176.870 -0.253 0.000 1.095 103 L CA 1.570 56.181 54.840 -0.382 0.000 0.770 103 L CB -0.608 41.050 42.059 -0.668 0.000 0.914 103 L HN 0.378 nan 8.230 nan 0.000 0.439 104 F N 0.162 120.032 119.950 -0.134 0.000 2.269 104 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 104 F C 2.297 178.061 175.800 -0.060 0.000 1.082 104 F CA 1.225 59.176 58.000 -0.081 0.000 1.360 104 F CB -0.097 38.862 39.000 -0.068 0.000 1.041 104 F HN 0.216 nan 8.300 nan 0.000 0.512 105 E N 0.162 120.421 120.200 0.098 0.000 2.046 105 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 105 E C 1.691 178.304 176.600 0.022 0.000 0.982 105 E CA 1.353 57.783 56.400 0.050 0.000 0.800 105 E CB -0.125 29.588 29.700 0.022 0.000 0.756 105 E HN 0.319 nan 8.360 nan 0.000 0.449 106 D N 0.138 120.529 120.400 -0.014 0.000 2.144 106 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 106 D C 1.937 178.230 176.300 -0.013 0.000 0.978 106 D CA 1.130 55.114 54.000 -0.027 0.000 0.833 106 D CB -0.544 40.221 40.800 -0.057 0.000 0.961 106 D HN 0.064 nan 8.370 nan 0.000 0.470 107 T N 0.892 115.442 114.554 -0.007 0.000 2.652 107 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 107 T C 1.758 176.489 174.700 0.051 0.000 1.039 107 T CA 1.467 63.579 62.100 0.019 0.000 1.153 107 T CB -0.376 68.518 68.868 0.043 0.000 0.863 107 T HN 0.055 nan 8.240 nan 0.000 0.428 108 N N 0.847 119.590 118.700 0.073 0.000 2.149 108 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 108 N C 1.725 177.263 175.510 0.046 0.000 1.019 108 N CA 1.018 54.105 53.050 0.061 0.000 0.857 108 N CB -0.488 38.033 38.487 0.057 0.000 0.997 108 N HN 0.357 nan 8.380 nan 0.000 0.426 109 L N -0.638 120.606 121.223 0.035 0.000 2.083 109 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 109 L C 2.336 179.237 176.870 0.051 0.000 1.083 109 L CA 0.847 55.708 54.840 0.035 0.000 0.752 109 L CB -0.434 41.633 42.059 0.013 0.000 0.899 109 L HN 0.296 nan 8.230 nan 0.000 0.433 110 C N -0.467 118.854 119.300 0.035 0.000 2.440 110 C HA -0.054 4.405 4.460 -0.001 0.000 0.278 110 C C 3.137 178.181 174.990 0.090 0.000 1.295 110 C CA 0.411 59.459 59.018 0.049 0.000 1.738 110 C CB -1.093 26.656 27.740 0.014 0.000 1.987 110 C HN 0.603 nan 8.230 nan 0.000 0.492 111 A N 0.852 123.711 122.820 0.066 0.000 1.883 111 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 111 A C 1.982 179.604 177.584 0.063 0.000 1.186 111 A CA 1.727 53.800 52.037 0.059 0.000 0.624 111 A CB -0.595 18.434 19.000 0.049 0.000 0.822 111 A HN 0.610 nan 8.150 nan 0.000 0.444 112 I N -1.648 118.963 120.570 0.068 0.000 2.676 112 I HA -0.160 4.009 4.170 -0.001 0.000 0.259 112 I C 2.301 178.463 176.117 0.076 0.000 1.194 112 I CA 1.251 62.585 61.300 0.058 0.000 1.473 112 I CB -0.347 37.683 38.000 0.050 0.000 1.096 112 I HN 0.491 nan 8.210 nan 0.000 0.443 113 H N 1.285 120.359 119.070 0.007 0.000 2.423 113 H HA 0.005 4.560 4.556 -0.001 0.000 0.297 113 H C 1.947 177.278 175.328 0.005 0.000 1.075 113 H CA 1.395 57.446 56.048 0.005 0.000 1.342 113 H CB 0.233 29.998 29.762 0.005 0.000 1.395 113 H HN 0.279 nan 8.280 nan 0.000 0.530 114 A N -0.070 122.778 122.820 0.046 0.000 2.370 114 A HA 0.189 4.509 4.320 -0.001 0.000 0.238 114 A C 0.616 178.187 177.584 -0.021 0.000 1.289 114 A CA 0.191 52.224 52.037 -0.007 0.000 0.885 114 A CB -0.246 18.777 19.000 0.037 0.000 0.961 114 A HN 0.508 nan 8.150 nan 0.000 0.499 115 K N -0.948 119.437 120.400 -0.025 0.000 3.160 115 K HA -0.185 4.135 4.320 -0.001 0.000 0.280 115 K C -0.037 176.560 176.600 -0.005 0.000 1.154 115 K CA 1.023 57.297 56.287 -0.021 0.000 0.822 115 K CB -1.231 31.248 32.500 -0.035 0.000 1.239 115 K HN 0.671 nan 8.250 nan 0.000 0.489 116 R N -0.334 120.171 120.500 0.008 0.000 2.797 116 R HA 0.459 4.799 4.340 -0.001 0.000 0.251 116 R C 1.262 177.571 176.300 0.015 0.000 1.107 116 R CA -0.090 56.017 56.100 0.012 0.000 1.084 116 R CB 1.138 31.448 30.300 0.017 0.000 1.205 116 R HN 0.062 nan 8.270 nan 0.000 0.515 117 V N -3.622 116.299 119.914 0.013 0.000 3.398 117 V HA 0.229 4.348 4.120 -0.001 0.000 0.298 117 V C 0.010 176.111 176.094 0.013 0.000 1.496 117 V CA -0.126 62.181 62.300 0.012 0.000 1.044 117 V CB 1.037 32.864 31.823 0.007 0.000 0.880 117 V HN 0.577 nan 8.190 nan 0.000 0.443 118 T N 4.581 119.145 114.554 0.015 0.000 2.749 118 T HA 0.697 5.046 4.350 -0.001 0.000 0.287 118 T C 0.001 174.718 174.700 0.028 0.000 0.970 118 T CA -0.105 62.005 62.100 0.017 0.000 0.980 118 T CB 1.643 70.520 68.868 0.014 0.000 0.924 118 T HN 0.557 nan 8.240 nan 0.000 0.456 119 I N 1.277 121.869 120.570 0.037 0.000 2.638 119 I HA 0.631 4.801 4.170 -0.001 0.000 0.286 119 I C -0.252 175.900 176.117 0.059 0.000 1.088 119 I CA -0.390 60.946 61.300 0.060 0.000 1.397 119 I CB 0.487 38.546 38.000 0.099 0.000 1.414 119 I HN 0.494 nan 8.210 nan 0.000 0.566 120 M N 4.464 124.098 119.600 0.057 0.000 2.575 120 M HA 0.362 4.841 4.480 -0.001 0.000 0.284 120 M C -2.133 174.192 176.300 0.042 0.000 1.253 120 M CA -1.391 53.936 55.300 0.046 0.000 0.861 120 M CB 2.352 34.973 32.600 0.034 0.000 1.733 120 M HN 0.261 nan 8.290 nan 0.000 0.462 121 P HA -0.179 nan 4.420 nan 0.000 0.218 121 P C 0.662 177.972 177.300 0.016 0.000 1.148 121 P CA 1.439 64.554 63.100 0.024 0.000 0.822 121 P CB -0.085 31.628 31.700 0.022 0.000 0.784 122 K N -0.955 119.456 120.400 0.019 0.000 2.283 122 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 122 K C 1.142 177.750 176.600 0.015 0.000 1.048 122 K CA 1.366 57.663 56.287 0.016 0.000 0.948 122 K CB -0.623 31.889 32.500 0.019 0.000 0.742 122 K HN 0.104 nan 8.250 nan 0.000 0.458 123 D N 1.660 122.072 120.400 0.019 0.000 2.137 123 D HA -0.034 4.606 4.640 -0.001 0.000 0.202 123 D C 2.106 178.404 176.300 -0.004 0.000 0.970 123 D CA 0.964 54.974 54.000 0.017 0.000 0.837 123 D CB -0.109 40.711 40.800 0.033 0.000 0.981 123 D HN 0.249 nan 8.370 nan 0.000 0.475 124 I N 0.990 121.554 120.570 -0.012 0.000 2.226 124 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 124 I C 2.518 178.613 176.117 -0.035 0.000 1.100 124 I CA 1.106 62.377 61.300 -0.048 0.000 1.374 124 I CB -0.234 37.727 38.000 -0.065 0.000 1.057 124 I HN -0.041 nan 8.210 nan 0.000 0.413 125 Q N 0.278 120.069 119.800 -0.015 0.000 2.050 125 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 125 Q C 2.290 178.284 176.000 -0.010 0.000 0.980 125 Q CA 1.640 57.439 55.803 -0.008 0.000 0.840 125 Q CB -0.225 28.513 28.738 0.000 0.000 0.898 125 Q HN 0.346 nan 8.270 nan 0.000 0.424 126 L N 0.392 121.609 121.223 -0.010 0.000 2.012 126 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 126 L C 2.118 178.972 176.870 -0.025 0.000 1.073 126 L CA 2.139 56.971 54.840 -0.015 0.000 0.748 126 L CB -0.783 41.269 42.059 -0.012 0.000 0.891 126 L HN 0.180 nan 8.230 nan 0.000 0.431 127 A N -0.576 122.224 122.820 -0.033 0.000 1.902 127 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 127 A C 2.413 179.976 177.584 -0.036 0.000 1.181 127 A CA 1.804 53.814 52.037 -0.044 0.000 0.623 127 A CB -0.525 18.437 19.000 -0.063 0.000 0.818 127 A HN 0.498 nan 8.150 nan 0.000 0.443 128 R N -1.149 119.334 120.500 -0.028 0.000 2.075 128 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 128 R C 2.427 178.727 176.300 0.001 0.000 1.126 128 R CA 1.423 57.520 56.100 -0.004 0.000 0.963 128 R CB -0.303 30.002 30.300 0.008 0.000 0.858 128 R HN 0.478 nan 8.270 nan 0.000 0.435 129 R N 1.714 122.212 120.500 -0.005 0.000 2.091 129 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 129 R C 1.804 178.100 176.300 -0.006 0.000 1.136 129 R CA 1.602 57.700 56.100 -0.003 0.000 0.959 129 R CB -0.639 29.659 30.300 -0.004 0.000 0.856 129 R HN 0.242 nan 8.270 nan 0.000 0.437 130 I N 0.017 120.579 120.570 -0.014 0.000 2.500 130 I HA -0.106 4.064 4.170 -0.001 0.000 0.252 130 I C 2.034 178.144 176.117 -0.011 0.000 1.142 130 I CA 0.952 62.241 61.300 -0.017 0.000 1.451 130 I CB -0.172 37.810 38.000 -0.031 0.000 1.093 130 I HN 0.135 nan 8.210 nan 0.000 0.430 131 R N 0.859 121.354 120.500 -0.007 0.000 2.316 131 R HA 0.012 4.351 4.340 -0.001 0.000 0.202 131 R C 1.439 177.746 176.300 0.011 0.000 1.029 131 R CA 0.742 56.845 56.100 0.004 0.000 1.018 131 R CB -0.151 30.157 30.300 0.014 0.000 0.888 131 R HN 0.507 nan 8.270 nan 0.000 0.471 132 G N 0.904 109.708 108.800 0.008 0.000 2.143 132 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.249 132 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.249 132 G C 0.511 175.419 174.900 0.013 0.000 0.981 132 G CA 0.479 45.584 45.100 0.008 0.000 0.665 132 G HN 0.464 nan 8.290 nan 0.000 0.528 133 E N -0.523 119.690 120.200 0.022 0.000 2.230 133 E HA 0.096 4.446 4.350 -0.001 0.000 0.192 133 E C 1.863 178.474 176.600 0.019 0.000 0.987 133 E CA 0.287 56.703 56.400 0.028 0.000 0.841 133 E CB 0.284 30.019 29.700 0.057 0.000 0.783 133 E HN 0.555 nan 8.360 nan 0.000 0.481 134 R N 0.000 120.509 120.500 0.014 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.106 56.100 0.010 0.000 0.921 134 R CB 0.000 30.305 30.300 0.008 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535