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 3mvd_1_H DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.689 174.700 -0.019 0.000 1.109 29 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 29 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 30 R N 1.834 122.322 120.500 -0.021 0.000 2.399 30 R HA 0.288 4.628 4.340 0.000 0.000 0.324 30 R C -0.096 176.186 176.300 -0.029 0.000 1.030 30 R CA -0.276 55.808 56.100 -0.026 0.000 0.984 30 R CB 0.220 30.505 30.300 -0.026 0.000 0.961 30 R HN 0.157 nan 8.270 nan 0.000 0.433 31 K N 4.265 124.647 120.400 -0.031 0.000 2.404 31 K HA 0.070 4.390 4.320 0.000 0.000 0.257 31 K C -0.320 176.253 176.600 -0.045 0.000 1.026 31 K CA -0.589 55.677 56.287 -0.035 0.000 0.951 31 K CB 0.537 33.021 32.500 -0.027 0.000 1.203 31 K HN 0.536 nan 8.250 nan 0.000 0.446 32 E N 1.763 121.926 120.200 -0.062 0.000 2.410 32 E HA 0.307 4.657 4.350 0.000 0.000 0.255 32 E C -0.448 176.091 176.600 -0.102 0.000 1.194 32 E CA -0.726 55.624 56.400 -0.083 0.000 0.955 32 E CB 1.006 30.641 29.700 -0.107 0.000 0.988 32 E HN 0.389 nan 8.360 nan 0.000 0.461 33 S N -0.385 115.242 115.700 -0.121 0.000 2.661 33 S HA 0.268 4.738 4.470 0.000 0.000 0.268 33 S C -1.233 173.300 174.600 -0.112 0.000 1.162 33 S CA -0.726 57.415 58.200 -0.098 0.000 0.817 33 S CB 0.485 63.683 63.200 -0.003 0.000 1.141 33 S HN 0.585 nan 8.310 nan 0.000 0.477 34 Y N 1.027 121.421 120.300 0.156 0.000 2.467 34 Y HA 0.390 4.940 4.550 0.000 0.000 0.250 34 Y C 2.088 178.135 175.900 0.246 0.000 1.155 34 Y CA 0.321 58.602 58.100 0.302 0.000 1.249 34 Y CB 0.056 38.622 38.460 0.176 0.000 1.146 34 Y HN 0.732 nan 8.280 nan 0.000 0.524 35 A N 1.465 124.417 122.820 0.220 0.000 1.869 35 A HA -0.270 4.050 4.320 0.000 0.000 0.218 35 A C 2.158 179.796 177.584 0.091 0.000 1.203 35 A CA 2.455 54.573 52.037 0.135 0.000 0.638 35 A CB -1.125 17.906 19.000 0.051 0.000 0.831 35 A HN 0.638 nan 8.150 nan 0.000 0.450 36 I N -3.725 116.791 120.570 -0.090 0.000 2.361 36 I HA -0.252 3.919 4.170 0.000 0.000 0.251 36 I C 2.257 178.287 176.117 -0.143 0.000 1.133 36 I CA 1.838 63.016 61.300 -0.203 0.000 1.413 36 I CB -0.591 37.157 38.000 -0.420 0.000 1.073 36 I HN 0.384 nan 8.210 nan 0.000 0.424 37 Y N 1.181 121.569 120.300 0.148 0.000 2.286 37 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 37 Y C 2.699 178.692 175.900 0.156 0.000 1.124 37 Y CA 0.933 59.126 58.100 0.154 0.000 1.178 37 Y CB -0.706 37.867 38.460 0.187 0.000 1.010 37 Y HN -0.065 nan 8.280 nan 0.000 0.536 38 V N -0.782 119.322 119.914 0.317 0.000 2.490 38 V HA -0.311 3.809 4.120 0.000 0.000 0.250 38 V C 1.895 178.092 176.094 0.172 0.000 1.061 38 V CA 1.809 64.240 62.300 0.220 0.000 1.064 38 V CB -0.759 31.189 31.823 0.208 0.000 0.670 38 V HN 0.430 nan 8.190 nan 0.000 0.461 39 Y N 0.795 121.136 120.300 0.069 0.000 2.220 39 Y HA -0.129 4.422 4.550 0.000 0.000 0.291 39 Y C 2.513 178.438 175.900 0.042 0.000 1.129 39 Y CA 1.588 59.711 58.100 0.038 0.000 1.161 39 Y CB -0.025 38.439 38.460 0.008 0.000 0.997 39 Y HN 0.129 nan 8.280 nan 0.000 0.522 40 K N -0.688 119.832 120.400 0.199 0.000 2.032 40 K HA -0.188 4.133 4.320 0.000 0.000 0.209 40 K C 1.917 178.556 176.600 0.066 0.000 1.048 40 K CA 1.851 58.216 56.287 0.130 0.000 0.927 40 K CB -0.540 32.044 32.500 0.141 0.000 0.712 40 K HN 0.158 nan 8.250 nan 0.000 0.441 41 V N 1.649 121.612 119.914 0.081 0.000 2.407 41 V HA -0.229 3.891 4.120 0.000 0.000 0.248 41 V C 2.174 178.271 176.094 0.004 0.000 1.055 41 V CA 1.359 63.692 62.300 0.055 0.000 1.049 41 V CB -0.402 31.468 31.823 0.078 0.000 0.662 41 V HN 0.273 nan 8.190 nan 0.000 0.455 42 L N 0.174 121.364 121.223 -0.055 0.000 2.083 42 L HA -0.114 4.226 4.340 0.000 0.000 0.209 42 L C 2.338 179.131 176.870 -0.128 0.000 1.083 42 L CA 1.914 56.679 54.840 -0.124 0.000 0.752 42 L CB -0.725 41.165 42.059 -0.282 0.000 0.899 42 L HN 0.155 nan 8.230 nan 0.000 0.433 43 K N -0.522 119.783 120.400 -0.157 0.000 2.288 43 K HA -0.081 4.239 4.320 0.000 0.000 0.201 43 K C 1.997 178.577 176.600 -0.033 0.000 1.048 43 K CA 1.068 57.296 56.287 -0.098 0.000 0.956 43 K CB -0.151 32.315 32.500 -0.056 0.000 0.746 43 K HN 0.578 nan 8.250 nan 0.000 0.461 44 Q N 0.142 119.933 119.800 -0.015 0.000 2.245 44 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 44 Q C 1.920 177.908 176.000 -0.020 0.000 0.955 44 Q CA 0.719 56.518 55.803 -0.006 0.000 0.870 44 Q CB 0.334 29.079 28.738 0.012 0.000 0.945 44 Q HN 0.025 nan 8.270 nan 0.000 0.461 45 V N -0.879 119.034 119.914 -0.003 0.000 2.795 45 V HA -0.009 4.111 4.120 0.000 0.000 0.243 45 V C 0.568 176.591 176.094 -0.117 0.000 1.069 45 V CA 0.795 63.093 62.300 -0.004 0.000 1.089 45 V CB 0.158 32.051 31.823 0.116 0.000 0.756 45 V HN 0.302 nan 8.190 nan 0.000 0.471 46 H N -0.316 118.716 119.070 -0.063 0.000 2.651 46 H HA 0.230 4.786 4.556 0.000 0.000 0.252 46 H C -2.133 173.151 175.328 -0.073 0.000 1.365 46 H CA -1.235 54.777 56.048 -0.061 0.000 1.539 46 H CB 1.781 31.504 29.762 -0.064 0.000 1.621 46 H HN 0.186 nan 8.280 nan 0.000 0.526 47 P HA -0.124 nan 4.420 nan 0.000 0.219 47 P C 0.673 177.975 177.300 0.003 0.000 1.146 47 P CA 1.218 64.312 63.100 -0.010 0.000 0.808 47 P CB 0.443 32.133 31.700 -0.016 0.000 0.779 48 D N -2.237 118.176 120.400 0.021 0.000 2.368 48 D HA 0.081 4.721 4.640 0.000 0.000 0.218 48 D C 0.079 176.396 176.300 0.029 0.000 1.112 48 D CA 0.492 54.507 54.000 0.025 0.000 0.834 48 D CB -0.065 40.750 40.800 0.025 0.000 0.953 48 D HN 0.087 nan 8.370 nan 0.000 0.505 49 T N -0.071 114.497 114.554 0.023 0.000 2.855 49 T HA 0.642 4.992 4.350 0.000 0.000 0.281 49 T C 0.512 175.183 174.700 -0.047 0.000 1.007 49 T CA -0.704 61.392 62.100 -0.006 0.000 1.009 49 T CB 2.214 71.069 68.868 -0.021 0.000 0.983 49 T HN 0.023 nan 8.240 nan 0.000 0.455 50 G N 0.962 109.751 108.800 -0.019 0.000 2.753 50 G HA2 0.823 4.783 3.960 0.000 0.000 0.285 50 G HA3 0.823 4.783 3.960 0.000 0.000 0.285 50 G C -1.364 173.543 174.900 0.010 0.000 1.344 50 G CA -0.670 44.442 45.100 0.020 0.000 1.050 50 G HN 0.781 nan 8.290 nan 0.000 0.532 51 I N 0.058 120.675 120.570 0.078 0.000 2.644 51 I HA 0.378 4.548 4.170 0.000 0.000 0.291 51 I C 0.262 176.422 176.117 0.070 0.000 1.180 51 I CA -0.747 60.587 61.300 0.057 0.000 1.040 51 I CB 2.120 40.160 38.000 0.065 0.000 1.255 51 I HN 0.705 nan 8.210 nan 0.000 0.422 52 S N 4.003 119.725 115.700 0.038 0.000 2.593 52 S HA 0.114 4.584 4.470 0.000 0.000 0.269 52 S C 1.193 175.815 174.600 0.037 0.000 1.334 52 S CA 0.313 58.532 58.200 0.032 0.000 1.015 52 S CB 1.698 64.908 63.200 0.016 0.000 0.912 52 S HN 0.767 nan 8.310 nan 0.000 0.541 53 S N 1.393 117.110 115.700 0.029 0.000 2.365 53 S HA -0.165 4.305 4.470 0.000 0.000 0.225 53 S C 1.886 176.503 174.600 0.029 0.000 1.039 53 S CA 1.323 59.539 58.200 0.027 0.000 1.033 53 S CB -0.594 62.616 63.200 0.016 0.000 0.887 53 S HN 0.697 nan 8.310 nan 0.000 0.447 54 K N 1.018 121.431 120.400 0.022 0.000 2.097 54 K HA 0.068 4.389 4.320 0.000 0.000 0.206 54 K C 2.330 178.944 176.600 0.024 0.000 1.049 54 K CA 1.207 57.507 56.287 0.021 0.000 0.933 54 K CB -0.907 31.602 32.500 0.014 0.000 0.717 54 K HN 0.481 nan 8.250 nan 0.000 0.442 55 A N 0.814 123.646 122.820 0.021 0.000 1.930 55 A HA -0.161 4.159 4.320 0.000 0.000 0.217 55 A C 2.143 179.748 177.584 0.035 0.000 1.175 55 A CA 1.548 53.595 52.037 0.017 0.000 0.627 55 A CB -0.322 18.681 19.000 0.005 0.000 0.815 55 A HN 0.264 nan 8.150 nan 0.000 0.443 56 M N -0.193 119.439 119.600 0.053 0.000 2.175 56 M HA -0.036 4.445 4.480 0.000 0.000 0.264 56 M C 2.190 178.539 176.300 0.082 0.000 1.063 56 M CA 1.981 57.328 55.300 0.078 0.000 1.119 56 M CB -0.677 31.976 32.600 0.087 0.000 1.377 56 M HN 0.357 nan 8.290 nan 0.000 0.415 57 S N 0.037 115.775 115.700 0.064 0.000 2.356 57 S HA -0.102 4.368 4.470 0.000 0.000 0.223 57 S C 1.935 176.581 174.600 0.077 0.000 1.032 57 S CA 1.638 59.877 58.200 0.066 0.000 1.005 57 S CB -0.467 62.761 63.200 0.047 0.000 0.867 57 S HN 0.591 nan 8.310 nan 0.000 0.449 58 I N 1.442 122.050 120.570 0.063 0.000 2.163 58 I HA -0.216 3.954 4.170 0.000 0.000 0.243 58 I C 2.567 178.748 176.117 0.107 0.000 1.085 58 I CA 1.206 62.547 61.300 0.068 0.000 1.347 58 I CB -0.341 37.679 38.000 0.033 0.000 1.044 58 I HN 0.353 nan 8.210 nan 0.000 0.408 59 M N 0.100 119.756 119.600 0.094 0.000 2.149 59 M HA -0.222 4.258 4.480 0.000 0.000 0.261 59 M C 2.058 178.479 176.300 0.201 0.000 1.064 59 M CA 1.724 57.106 55.300 0.138 0.000 1.102 59 M CB -1.692 30.968 32.600 0.099 0.000 1.369 59 M HN 0.297 nan 8.290 nan 0.000 0.408 60 N N 0.214 119.014 118.700 0.168 0.000 2.142 60 N HA -0.081 4.659 4.740 0.000 0.000 0.186 60 N C 1.550 177.155 175.510 0.158 0.000 1.023 60 N CA 1.731 54.895 53.050 0.190 0.000 0.852 60 N CB 0.057 38.651 38.487 0.178 0.000 0.998 60 N HN 0.171 nan 8.380 nan 0.000 0.424 61 S N -0.447 115.335 115.700 0.137 0.000 2.383 61 S HA -0.071 4.400 4.470 0.000 0.000 0.227 61 S C 1.559 176.224 174.600 0.108 0.000 1.026 61 S CA 0.794 59.059 58.200 0.109 0.000 0.981 61 S CB -0.538 62.721 63.200 0.098 0.000 0.818 61 S HN 0.515 nan 8.310 nan 0.000 0.472 62 F N 2.668 122.623 119.950 0.007 0.000 2.134 62 F HA -0.122 4.405 4.527 0.000 0.000 0.299 62 F C 2.028 177.807 175.800 -0.037 0.000 1.097 62 F CA 1.011 59.005 58.000 -0.009 0.000 1.264 62 F CB -0.544 38.449 39.000 -0.012 0.000 1.001 62 F HN -0.037 nan 8.300 nan 0.000 0.479 63 V N 1.104 120.876 119.914 -0.236 0.000 2.295 63 V HA -0.310 3.810 4.120 0.000 0.000 0.246 63 V C 2.320 178.192 176.094 -0.370 0.000 1.049 63 V CA 2.168 64.188 62.300 -0.467 0.000 1.024 63 V CB -0.867 30.614 31.823 -0.571 0.000 0.648 63 V HN 0.398 nan 8.190 nan 0.000 0.447 64 N N 0.044 118.637 118.700 -0.178 0.000 2.166 64 N HA -0.178 4.562 4.740 0.000 0.000 0.186 64 N C 1.688 177.194 175.510 -0.006 0.000 1.019 64 N CA 1.667 54.698 53.050 -0.032 0.000 0.856 64 N CB -0.369 38.145 38.487 0.045 0.000 0.993 64 N HN 0.529 nan 8.380 nan 0.000 0.426 65 D N 0.799 121.152 120.400 -0.079 0.000 2.087 65 D HA -0.096 4.544 4.640 0.000 0.000 0.192 65 D C 1.974 178.202 176.300 -0.120 0.000 0.993 65 D CA 0.828 54.785 54.000 -0.073 0.000 0.828 65 D CB -0.206 40.554 40.800 -0.067 0.000 0.968 65 D HN -0.068 nan 8.370 nan 0.000 0.448 66 V N 0.549 120.285 119.914 -0.297 0.000 2.392 66 V HA -0.216 3.904 4.120 0.000 0.000 0.249 66 V C 2.345 178.349 176.094 -0.150 0.000 1.059 66 V CA 1.754 63.880 62.300 -0.291 0.000 1.051 66 V CB -0.789 30.717 31.823 -0.529 0.000 0.658 66 V HN 0.229 nan 8.190 nan 0.000 0.455 67 F N 1.190 120.997 119.950 -0.239 0.000 2.102 67 F HA -0.192 4.335 4.527 0.000 0.000 0.298 67 F C 2.436 178.175 175.800 -0.101 0.000 1.105 67 F CA 2.194 60.101 58.000 -0.155 0.000 1.239 67 F CB -0.117 38.808 39.000 -0.125 0.000 0.991 67 F HN 0.178 nan 8.300 nan 0.000 0.474 68 E N 0.032 120.342 120.200 0.184 0.000 2.077 68 E HA -0.210 4.140 4.350 0.000 0.000 0.193 68 E C 2.292 178.857 176.600 -0.058 0.000 0.989 68 E CA 1.229 57.682 56.400 0.089 0.000 0.800 68 E CB -0.175 29.591 29.700 0.110 0.000 0.746 68 E HN 0.457 nan 8.360 nan 0.000 0.452 69 R N 0.564 121.024 120.500 -0.067 0.000 2.082 69 R HA -0.155 4.186 4.340 0.000 0.000 0.234 69 R C 2.486 178.712 176.300 -0.122 0.000 1.136 69 R CA 1.465 57.517 56.100 -0.081 0.000 0.935 69 R CB -0.540 29.717 30.300 -0.072 0.000 0.842 69 R HN 0.201 nan 8.270 nan 0.000 0.430 70 I N 0.663 121.131 120.570 -0.169 0.000 2.179 70 I HA -0.265 3.905 4.170 0.000 0.000 0.242 70 I C 2.673 178.645 176.117 -0.241 0.000 1.088 70 I CA 1.347 62.530 61.300 -0.195 0.000 1.357 70 I CB -0.452 37.417 38.000 -0.219 0.000 1.051 70 I HN 0.241 nan 8.210 nan 0.000 0.409 71 A N 0.832 123.437 122.820 -0.360 0.000 1.930 71 A HA -0.080 4.241 4.320 0.000 0.000 0.217 71 A C 2.420 179.881 177.584 -0.206 0.000 1.175 71 A CA 1.732 53.554 52.037 -0.358 0.000 0.627 71 A CB -1.318 17.341 19.000 -0.568 0.000 0.815 71 A HN 0.462 nan 8.150 nan 0.000 0.443 72 G N -0.386 108.318 108.800 -0.160 0.000 2.421 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 72 G C 1.475 176.299 174.900 -0.126 0.000 1.171 72 G CA 1.321 46.353 45.100 -0.114 0.000 0.775 72 G HN 0.538 nan 8.290 nan 0.000 0.543 73 E N 0.949 121.077 120.200 -0.120 0.000 2.077 73 E HA 0.035 4.385 4.350 0.000 0.000 0.193 73 E C 2.678 179.195 176.600 -0.139 0.000 0.989 73 E CA 1.385 57.717 56.400 -0.113 0.000 0.800 73 E CB -0.558 29.095 29.700 -0.079 0.000 0.746 73 E HN 0.287 nan 8.360 nan 0.000 0.452 74 A N -0.123 122.614 122.820 -0.138 0.000 1.933 74 A HA -0.174 4.146 4.320 0.000 0.000 0.218 74 A C 2.399 179.901 177.584 -0.137 0.000 1.175 74 A CA 1.891 53.850 52.037 -0.130 0.000 0.628 74 A CB -0.966 17.953 19.000 -0.136 0.000 0.814 74 A HN 0.327 nan 8.150 nan 0.000 0.444 75 S N -0.373 115.240 115.700 -0.145 0.000 2.356 75 S HA -0.198 4.272 4.470 0.000 0.000 0.223 75 S C 2.197 176.688 174.600 -0.182 0.000 1.032 75 S CA 1.542 59.662 58.200 -0.133 0.000 1.005 75 S CB -0.314 62.814 63.200 -0.119 0.000 0.867 75 S HN 0.659 nan 8.310 nan 0.000 0.449 76 R N 0.384 120.711 120.500 -0.289 0.000 2.075 76 R HA 0.070 4.410 4.340 0.000 0.000 0.232 76 R C 2.424 178.271 176.300 -0.756 0.000 1.126 76 R CA 1.342 57.093 56.100 -0.582 0.000 0.963 76 R CB -0.608 29.285 30.300 -0.679 0.000 0.858 76 R HN 0.384 nan 8.270 nan 0.000 0.435 77 L N 0.606 121.575 121.223 -0.423 0.000 2.042 77 L HA -0.228 4.112 4.340 0.000 0.000 0.210 77 L C 2.712 179.523 176.870 -0.099 0.000 1.076 77 L CA 1.445 56.166 54.840 -0.199 0.000 0.749 77 L CB -0.572 41.436 42.059 -0.085 0.000 0.893 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 A N -0.994 121.769 122.820 -0.096 0.000 1.898 78 A HA -0.286 4.035 4.320 0.000 0.000 0.216 78 A C 2.061 179.640 177.584 -0.009 0.000 1.181 78 A CA 1.873 53.887 52.037 -0.039 0.000 0.620 78 A CB -0.764 18.215 19.000 -0.035 0.000 0.819 78 A HN 0.515 nan 8.150 nan 0.000 0.442 79 H N -1.810 117.185 119.070 -0.125 0.000 2.299 79 H HA -0.154 4.402 4.556 0.000 0.000 0.302 79 H C 1.875 177.248 175.328 0.075 0.000 1.078 79 H CA 2.257 58.271 56.048 -0.056 0.000 1.323 79 H CB -0.282 29.418 29.762 -0.103 0.000 1.381 79 H HN 0.468 nan 8.280 nan 0.000 0.498 80 Y N 0.724 121.078 120.300 0.091 0.000 2.102 80 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 80 Y C 1.927 177.804 175.900 -0.037 0.000 1.178 80 Y CA 1.414 59.530 58.100 0.027 0.000 1.146 80 Y CB -0.753 37.731 38.460 0.040 0.000 0.968 80 Y HN 0.427 nan 8.280 nan 0.000 0.504 81 N N 0.481 119.258 118.700 0.129 0.000 2.313 81 N HA -0.001 4.739 4.740 0.000 0.000 0.207 81 N C -0.206 175.301 175.510 -0.005 0.000 1.141 81 N CA 0.153 53.233 53.050 0.050 0.000 0.830 81 N CB 0.036 38.550 38.487 0.045 0.000 1.008 81 N HN 0.323 nan 8.380 nan 0.000 0.481 82 K N 0.584 120.954 120.400 -0.049 0.000 3.077 82 K HA -0.179 4.141 4.320 0.000 0.000 0.264 82 K C -0.503 176.067 176.600 -0.049 0.000 1.008 82 K CA 0.673 56.910 56.287 -0.084 0.000 0.740 82 K CB -0.827 31.633 32.500 -0.067 0.000 1.273 82 K HN 0.182 nan 8.250 nan 0.000 0.477 83 R N 0.225 120.704 120.500 -0.036 0.000 2.604 83 R HA 0.261 4.601 4.340 0.000 0.000 0.287 83 R C 1.095 177.386 176.300 -0.016 0.000 0.970 83 R CA -0.363 55.724 56.100 -0.021 0.000 0.946 83 R CB 1.563 31.854 30.300 -0.014 0.000 1.127 83 R HN 0.266 nan 8.270 nan 0.000 0.473 84 S N -1.269 114.425 115.700 -0.010 0.000 2.593 84 S HA 0.169 4.639 4.470 0.000 0.000 0.236 84 S C 0.011 174.608 174.600 -0.004 0.000 0.991 84 S CA -0.342 57.856 58.200 -0.002 0.000 0.963 84 S CB 0.387 63.587 63.200 -0.000 0.000 0.865 84 S HN 0.442 nan 8.310 nan 0.000 0.488 85 T N 2.447 116.995 114.554 -0.009 0.000 2.848 85 T HA 0.505 4.855 4.350 0.000 0.000 0.285 85 T C -0.532 174.156 174.700 -0.021 0.000 0.995 85 T CA -0.469 61.624 62.100 -0.012 0.000 0.970 85 T CB 1.363 70.226 68.868 -0.008 0.000 0.976 85 T HN 0.249 nan 8.240 nan 0.000 0.441 86 I N 4.369 124.923 120.570 -0.027 0.000 2.291 86 I HA 0.246 4.417 4.170 0.000 0.000 0.292 86 I C 1.274 177.368 176.117 -0.039 0.000 1.064 86 I CA -0.321 60.955 61.300 -0.041 0.000 1.269 86 I CB 0.559 38.526 38.000 -0.056 0.000 1.418 86 I HN 0.717 nan 8.210 nan 0.000 0.485 87 T N 0.723 115.255 114.554 -0.036 0.000 2.889 87 T HA 0.262 4.612 4.350 0.000 0.000 0.278 87 T C 1.185 175.862 174.700 -0.039 0.000 0.995 87 T CA -0.640 61.441 62.100 -0.031 0.000 0.966 87 T CB 1.500 70.357 68.868 -0.019 0.000 1.237 87 T HN 0.400 nan 8.240 nan 0.000 0.591 88 S N -0.444 115.237 115.700 -0.033 0.000 2.400 88 S HA -0.092 4.378 4.470 0.000 0.000 0.232 88 S C 2.039 176.619 174.600 -0.033 0.000 1.025 88 S CA 0.971 59.150 58.200 -0.036 0.000 0.993 88 S CB -0.506 62.680 63.200 -0.024 0.000 0.808 88 S HN 0.660 nan 8.310 nan 0.000 0.478 89 R N 0.928 121.413 120.500 -0.025 0.000 2.073 89 R HA -0.138 4.202 4.340 0.000 0.000 0.234 89 R C 2.137 178.420 176.300 -0.028 0.000 1.134 89 R CA 1.585 57.672 56.100 -0.021 0.000 0.952 89 R CB -0.151 30.140 30.300 -0.014 0.000 0.850 89 R HN 0.300 nan 8.270 nan 0.000 0.433 90 E N 0.301 120.479 120.200 -0.037 0.000 2.077 90 E HA -0.161 4.189 4.350 0.000 0.000 0.193 90 E C 1.879 178.442 176.600 -0.061 0.000 0.989 90 E CA 1.063 57.434 56.400 -0.048 0.000 0.800 90 E CB -0.127 29.538 29.700 -0.058 0.000 0.746 90 E HN 0.265 nan 8.360 nan 0.000 0.452 91 I N 0.967 121.494 120.570 -0.071 0.000 2.208 91 I HA -0.304 3.866 4.170 0.000 0.000 0.245 91 I C 2.465 178.543 176.117 -0.065 0.000 1.097 91 I CA 1.554 62.803 61.300 -0.085 0.000 1.363 91 I CB -1.171 36.775 38.000 -0.089 0.000 1.051 91 I HN 0.275 nan 8.210 nan 0.000 0.413 92 Q N 0.553 120.325 119.800 -0.047 0.000 2.050 92 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 92 Q C 2.155 178.138 176.000 -0.029 0.000 0.980 92 Q CA 2.484 58.266 55.803 -0.034 0.000 0.840 92 Q CB 0.029 28.752 28.738 -0.025 0.000 0.898 92 Q HN 0.433 nan 8.270 nan 0.000 0.424 93 T N 0.606 115.144 114.554 -0.027 0.000 2.788 93 T HA -0.101 4.249 4.350 0.000 0.000 0.268 93 T C 1.741 176.428 174.700 -0.023 0.000 1.044 93 T CA 1.089 63.178 62.100 -0.018 0.000 1.139 93 T CB -0.328 68.534 68.868 -0.010 0.000 0.867 93 T HN 0.464 nan 8.240 nan 0.000 0.454 94 A N 0.908 123.704 122.820 -0.040 0.000 1.933 94 A HA -0.033 4.287 4.320 0.000 0.000 0.218 94 A C 2.565 180.121 177.584 -0.046 0.000 1.175 94 A CA 1.193 53.199 52.037 -0.052 0.000 0.628 94 A CB -0.937 18.013 19.000 -0.084 0.000 0.814 94 A HN 0.359 nan 8.150 nan 0.000 0.444 95 V N -0.080 119.807 119.914 -0.045 0.000 2.358 95 V HA -0.258 3.863 4.120 0.000 0.000 0.246 95 V C 2.619 178.703 176.094 -0.016 0.000 1.047 95 V CA 2.223 64.502 62.300 -0.034 0.000 1.035 95 V CB -0.772 31.033 31.823 -0.030 0.000 0.658 95 V HN 0.532 nan 8.190 nan 0.000 0.452 96 R N -0.496 119.996 120.500 -0.013 0.000 2.120 96 R HA -0.104 4.237 4.340 0.000 0.000 0.234 96 R C 2.222 178.521 176.300 -0.001 0.000 1.123 96 R CA 1.327 57.423 56.100 -0.005 0.000 0.975 96 R CB -0.338 29.959 30.300 -0.005 0.000 0.866 96 R HN 0.432 nan 8.270 nan 0.000 0.446 97 L N -0.048 121.173 121.223 -0.003 0.000 2.131 97 L HA -0.107 4.233 4.340 0.000 0.000 0.206 97 L C 2.060 178.931 176.870 0.001 0.000 1.087 97 L CA 0.990 55.831 54.840 0.002 0.000 0.767 97 L CB -0.099 41.962 42.059 0.005 0.000 0.917 97 L HN 0.181 nan 8.230 nan 0.000 0.441 98 L N -0.990 120.229 121.223 -0.007 0.000 2.298 98 L HA 0.102 4.443 4.340 0.000 0.000 0.209 98 L C 0.564 177.437 176.870 0.005 0.000 1.084 98 L CA 0.032 54.868 54.840 -0.007 0.000 0.816 98 L CB 0.252 42.296 42.059 -0.025 0.000 0.967 98 L HN 0.091 nan 8.230 nan 0.000 0.460 99 L N 1.001 122.229 121.223 0.008 0.000 2.289 99 L HA 0.359 4.700 4.340 0.000 0.000 0.285 99 L C -2.233 174.652 176.870 0.026 0.000 1.049 99 L CA -1.999 52.855 54.840 0.023 0.000 0.804 99 L CB 0.757 42.832 42.059 0.027 0.000 1.195 99 L HN -0.209 nan 8.230 nan 0.000 0.428 100 P HA 0.160 nan 4.420 nan 0.000 0.275 100 P C 0.682 178.003 177.300 0.035 0.000 1.227 100 P CA 0.163 63.281 63.100 0.029 0.000 0.781 100 P CB 1.066 32.783 31.700 0.030 0.000 0.906 101 G N 3.207 112.025 108.800 0.030 0.000 2.685 101 G HA2 -0.377 3.583 3.960 0.000 0.000 0.357 101 G HA3 -0.377 3.583 3.960 0.000 0.000 0.357 101 G C 1.173 176.104 174.900 0.053 0.000 1.272 101 G CA 0.612 45.733 45.100 0.035 0.000 0.972 101 G HN 0.510 nan 8.290 nan 0.000 0.550 102 E N 0.282 120.530 120.200 0.080 0.000 2.118 102 E HA -0.061 4.289 4.350 0.000 0.000 0.195 102 E C 2.866 179.597 176.600 0.217 0.000 0.992 102 E CA 1.119 57.614 56.400 0.159 0.000 0.804 102 E CB -0.356 29.467 29.700 0.205 0.000 0.741 102 E HN 0.547 nan 8.360 nan 0.000 0.458 103 L N 0.565 121.868 121.223 0.133 0.000 2.021 103 L HA -0.290 4.050 4.340 0.000 0.000 0.215 103 L C 2.529 179.462 176.870 0.105 0.000 1.074 103 L CA 1.628 56.536 54.840 0.112 0.000 0.760 103 L CB -0.572 41.530 42.059 0.071 0.000 0.889 103 L HN 0.112 nan 8.230 nan 0.000 0.433 104 A N -0.237 122.624 122.820 0.068 0.000 1.877 104 A HA -0.237 4.083 4.320 0.000 0.000 0.216 104 A C 2.279 179.878 177.584 0.025 0.000 1.186 104 A CA 1.889 53.949 52.037 0.038 0.000 0.620 104 A CB -0.411 18.601 19.000 0.020 0.000 0.822 104 A HN 0.348 nan 8.150 nan 0.000 0.443 105 K N -1.008 119.396 120.400 0.007 0.000 2.020 105 K HA -0.192 4.128 4.320 0.000 0.000 0.212 105 K C 2.045 178.579 176.600 -0.110 0.000 1.050 105 K CA 1.723 57.962 56.287 -0.079 0.000 0.929 105 K CB -0.463 31.945 32.500 -0.154 0.000 0.714 105 K HN 0.644 nan 8.250 nan 0.000 0.443 106 H N -0.123 118.952 119.070 0.007 0.000 2.389 106 H HA -0.000 4.556 4.556 0.000 0.000 0.299 106 H C 2.161 177.494 175.328 0.009 0.000 1.081 106 H CA 1.246 57.299 56.048 0.009 0.000 1.345 106 H CB -0.043 29.725 29.762 0.011 0.000 1.393 106 H HN 0.280 nan 8.280 nan 0.000 0.520 107 A N 0.856 123.749 122.820 0.122 0.000 1.933 107 A HA -0.106 4.214 4.320 0.000 0.000 0.218 107 A C 2.767 180.369 177.584 0.031 0.000 1.175 107 A CA 1.450 53.526 52.037 0.066 0.000 0.628 107 A CB -0.750 18.279 19.000 0.048 0.000 0.814 107 A HN 0.199 nan 8.150 nan 0.000 0.444 108 V N -0.159 119.764 119.914 0.015 0.000 2.427 108 V HA -0.188 3.932 4.120 0.000 0.000 0.248 108 V C 2.734 178.826 176.094 -0.003 0.000 1.051 108 V CA 2.118 64.415 62.300 -0.004 0.000 1.048 108 V CB -0.776 31.037 31.823 -0.017 0.000 0.666 108 V HN 0.555 nan 8.190 nan 0.000 0.456 109 S N -0.240 115.458 115.700 -0.004 0.000 2.359 109 S HA -0.206 4.265 4.470 0.000 0.000 0.224 109 S C 1.987 176.600 174.600 0.022 0.000 1.035 109 S CA 1.462 59.663 58.200 0.001 0.000 1.018 109 S CB -0.302 62.895 63.200 -0.005 0.000 0.876 109 S HN 0.603 nan 8.310 nan 0.000 0.448 110 E N 0.965 121.188 120.200 0.039 0.000 2.077 110 E HA -0.070 4.281 4.350 0.000 0.000 0.193 110 E C 2.391 179.005 176.600 0.023 0.000 0.989 110 E CA 1.123 57.546 56.400 0.038 0.000 0.800 110 E CB -0.916 28.812 29.700 0.047 0.000 0.746 110 E HN 0.538 nan 8.360 nan 0.000 0.452 111 G N 1.004 109.812 108.800 0.013 0.000 2.459 111 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 111 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 111 G C 1.723 176.625 174.900 0.003 0.000 1.183 111 G CA 1.733 46.833 45.100 -0.000 0.000 0.776 111 G HN 0.251 nan 8.290 nan 0.000 0.552 112 T N 0.636 115.194 114.554 0.005 0.000 2.684 112 T HA -0.120 4.230 4.350 0.000 0.000 0.267 112 T C 2.189 176.901 174.700 0.020 0.000 1.036 112 T CA 1.606 63.712 62.100 0.009 0.000 1.148 112 T CB -0.214 68.657 68.868 0.005 0.000 0.863 112 T HN 0.469 nan 8.240 nan 0.000 0.436 113 K N 1.443 121.856 120.400 0.023 0.000 2.020 113 K HA -0.178 4.143 4.320 0.000 0.000 0.212 113 K C 2.518 179.143 176.600 0.042 0.000 1.050 113 K CA 1.675 57.981 56.287 0.031 0.000 0.929 113 K CB -0.478 32.041 32.500 0.032 0.000 0.714 113 K HN 0.281 nan 8.250 nan 0.000 0.443 114 A N 0.847 123.691 122.820 0.040 0.000 1.877 114 A HA -0.114 4.206 4.320 0.000 0.000 0.216 114 A C 2.331 179.962 177.584 0.080 0.000 1.186 114 A CA 1.891 53.960 52.037 0.052 0.000 0.620 114 A CB -0.752 18.264 19.000 0.027 0.000 0.822 114 A HN 0.224 nan 8.150 nan 0.000 0.443 115 V N -0.221 119.725 119.914 0.054 0.000 2.343 115 V HA -0.237 3.883 4.120 0.000 0.000 0.247 115 V C 2.714 178.882 176.094 0.123 0.000 1.051 115 V CA 2.458 64.806 62.300 0.080 0.000 1.036 115 V CB -1.386 30.458 31.823 0.035 0.000 0.654 115 V HN 0.611 nan 8.190 nan 0.000 0.451 116 T N -0.426 114.175 114.554 0.079 0.000 2.674 116 T HA -0.253 4.097 4.350 0.000 0.000 0.265 116 T C 1.977 176.720 174.700 0.071 0.000 1.039 116 T CA 1.930 64.069 62.100 0.064 0.000 1.150 116 T CB -0.218 68.674 68.868 0.041 0.000 0.864 116 T HN 0.452 nan 8.240 nan 0.000 0.427 117 K N -0.189 120.259 120.400 0.079 0.000 2.097 117 K HA -0.149 4.172 4.320 0.000 0.000 0.206 117 K C 2.194 178.849 176.600 0.091 0.000 1.049 117 K CA 1.229 57.559 56.287 0.072 0.000 0.933 117 K CB -0.289 32.255 32.500 0.073 0.000 0.717 117 K HN 0.427 nan 8.250 nan 0.000 0.442 118 Y N 1.334 121.641 120.300 0.011 0.000 2.293 118 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 118 Y C 1.936 177.841 175.900 0.009 0.000 1.137 118 Y CA 1.901 60.008 58.100 0.011 0.000 1.202 118 Y CB -0.247 38.220 38.460 0.011 0.000 0.990 118 Y HN 0.024 nan 8.280 nan 0.000 0.537 119 T N -0.534 114.049 114.554 0.047 0.000 2.915 119 T HA -0.129 4.221 4.350 0.000 0.000 0.269 119 T C 1.978 176.627 174.700 -0.084 0.000 1.071 119 T CA 1.342 63.425 62.100 -0.029 0.000 1.132 119 T CB -0.216 68.679 68.868 0.045 0.000 0.878 119 T HN 0.334 nan 8.240 nan 0.000 0.479 120 S N 1.444 117.107 115.700 -0.061 0.000 2.329 120 S HA 0.247 4.717 4.470 0.000 0.000 0.215 120 S C 1.606 176.152 174.600 -0.089 0.000 1.031 120 S CA 0.518 58.686 58.200 -0.054 0.000 0.985 120 S CB -0.457 62.729 63.200 -0.023 0.000 0.917 120 S HN 0.668 nan 8.310 nan 0.000 0.441 121 A N 0.000 122.754 122.820 -0.110 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 121 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486