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 1tzy_1_G DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT 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 0.000 177.364 177.300 0.107 0.000 1.155 38 P CA 0.000 63.131 63.100 0.052 0.000 0.800 38 P CB 0.000 31.727 31.700 0.044 0.000 0.726 39 H N 2.544 121.613 119.070 -0.003 0.000 2.822 39 H HA 0.366 4.922 4.556 0.000 0.000 0.373 39 H C 0.065 175.406 175.328 0.022 0.000 1.223 39 H CA 0.408 56.460 56.048 0.006 0.000 1.436 39 H CB 0.819 30.575 29.762 -0.010 0.000 1.439 39 H HN 0.144 nan 8.280 nan 0.000 0.618 40 R N 3.575 124.151 120.500 0.126 0.000 2.607 40 R HA 0.084 4.424 4.340 0.000 0.000 0.278 40 R C -0.818 175.587 176.300 0.174 0.000 1.637 40 R CA -0.510 55.703 56.100 0.188 0.000 1.325 40 R CB -0.453 30.008 30.300 0.269 0.000 1.211 40 R HN 0.789 nan 8.270 nan 0.000 0.565 41 Y N -1.487 118.709 120.300 -0.172 0.000 4.937 41 Y HA -0.289 4.261 4.550 0.000 0.000 0.256 41 Y C 0.853 176.668 175.900 -0.141 0.000 0.944 41 Y CA 0.266 58.291 58.100 -0.125 0.000 1.947 41 Y CB -1.205 37.211 38.460 -0.073 0.000 1.429 41 Y HN 0.339 nan 8.280 nan 0.000 0.597 42 R N 0.675 121.084 120.500 -0.152 0.000 2.944 42 R HA -0.025 4.315 4.340 0.000 0.000 0.279 42 R C -1.237 175.009 176.300 -0.090 0.000 1.048 42 R CA -0.229 55.789 56.100 -0.137 0.000 1.196 42 R CB -0.324 29.832 30.300 -0.239 0.000 1.134 42 R HN -0.069 nan 8.270 nan 0.000 0.525 43 P HA -0.157 nan 4.420 nan 0.000 0.217 43 P C 1.182 178.451 177.300 -0.052 0.000 1.148 43 P CA 1.630 64.706 63.100 -0.040 0.000 0.828 43 P CB -0.073 31.614 31.700 -0.021 0.000 0.783 44 G N -1.116 107.649 108.800 -0.058 0.000 2.418 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 44 G C 1.510 176.361 174.900 -0.081 0.000 1.158 44 G CA 1.409 46.480 45.100 -0.047 0.000 0.771 44 G HN 0.190 nan 8.290 nan 0.000 0.545 45 T N 0.549 115.016 114.554 -0.145 0.000 2.821 45 T HA -0.049 4.301 4.350 0.000 0.000 0.267 45 T C 2.550 177.126 174.700 -0.207 0.000 1.046 45 T CA 1.010 62.982 62.100 -0.213 0.000 1.139 45 T CB -0.118 68.531 68.868 -0.365 0.000 0.871 45 T HN 0.056 nan 8.240 nan 0.000 0.454 46 V N 1.681 121.502 119.914 -0.155 0.000 2.307 46 V HA -0.149 3.971 4.120 0.000 0.000 0.245 46 V C 2.882 178.935 176.094 -0.068 0.000 1.045 46 V CA 1.704 63.943 62.300 -0.101 0.000 1.024 46 V CB -1.174 30.619 31.823 -0.051 0.000 0.651 46 V HN 0.508 nan 8.190 nan 0.000 0.449 47 A N -0.181 122.606 122.820 -0.055 0.000 1.883 47 A HA -0.213 4.107 4.320 0.000 0.000 0.217 47 A C 2.205 179.768 177.584 -0.035 0.000 1.186 47 A CA 2.060 54.077 52.037 -0.034 0.000 0.624 47 A CB -0.636 18.344 19.000 -0.033 0.000 0.822 47 A HN 0.511 nan 8.150 nan 0.000 0.444 48 L N -1.037 120.154 121.223 -0.053 0.000 2.083 48 L HA -0.198 4.142 4.340 0.000 0.000 0.209 48 L C 2.836 179.668 176.870 -0.063 0.000 1.083 48 L CA 1.481 56.289 54.840 -0.053 0.000 0.752 48 L CB -0.452 41.571 42.059 -0.059 0.000 0.899 48 L HN 0.385 nan 8.230 nan 0.000 0.433 49 R N -0.096 120.351 120.500 -0.087 0.000 2.092 49 R HA -0.132 4.208 4.340 0.000 0.000 0.231 49 R C 2.069 178.317 176.300 -0.087 0.000 1.119 49 R CA 1.077 57.121 56.100 -0.093 0.000 0.970 49 R CB -0.293 29.943 30.300 -0.107 0.000 0.864 49 R HN 0.442 nan 8.270 nan 0.000 0.440 50 E N 0.995 121.164 120.200 -0.051 0.000 2.077 50 E HA -0.158 4.192 4.350 0.000 0.000 0.193 50 E C 2.032 178.659 176.600 0.046 0.000 0.989 50 E CA 1.116 57.514 56.400 -0.004 0.000 0.800 50 E CB -0.115 29.650 29.700 0.108 0.000 0.746 50 E HN 0.295 nan 8.360 nan 0.000 0.452 51 I N 0.921 121.512 120.570 0.036 0.000 2.127 51 I HA -0.335 3.835 4.170 0.000 0.000 0.241 51 I C 2.511 178.631 176.117 0.006 0.000 1.075 51 I CA 1.335 62.658 61.300 0.040 0.000 1.334 51 I CB -0.364 37.642 38.000 0.011 0.000 1.040 51 I HN 0.052 nan 8.210 nan 0.000 0.405 52 R N 0.290 120.769 120.500 -0.036 0.000 2.091 52 R HA -0.202 4.138 4.340 0.000 0.000 0.238 52 R C 2.467 178.713 176.300 -0.091 0.000 1.136 52 R CA 1.495 57.564 56.100 -0.052 0.000 0.959 52 R CB -0.531 29.735 30.300 -0.058 0.000 0.856 52 R HN 0.398 nan 8.270 nan 0.000 0.437 53 R N 0.370 120.765 120.500 -0.175 0.000 2.073 53 R HA -0.175 4.165 4.340 0.000 0.000 0.234 53 R C 1.732 177.837 176.300 -0.325 0.000 1.134 53 R CA 1.695 57.607 56.100 -0.313 0.000 0.952 53 R CB -0.244 29.737 30.300 -0.533 0.000 0.850 53 R HN 0.222 nan 8.270 nan 0.000 0.433 54 Y N 0.701 120.985 120.300 -0.027 0.000 2.439 54 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 54 Y C 2.200 178.088 175.900 -0.021 0.000 1.130 54 Y CA 0.838 58.922 58.100 -0.026 0.000 1.254 54 Y CB -0.046 38.394 38.460 -0.034 0.000 1.000 54 Y HN 0.199 nan 8.280 nan 0.000 0.554 55 Q N -0.211 119.637 119.800 0.081 0.000 2.389 55 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 55 Q C 2.000 178.014 176.000 0.023 0.000 0.944 55 Q CA 0.579 56.412 55.803 0.049 0.000 0.908 55 Q CB 0.119 28.875 28.738 0.030 0.000 1.002 55 Q HN 0.409 nan 8.270 nan 0.000 0.493 56 K N 0.868 121.268 120.400 -0.001 0.000 2.186 56 K HA -0.025 4.295 4.320 0.000 0.000 0.202 56 K C 0.803 177.402 176.600 -0.001 0.000 1.052 56 K CA 0.659 56.939 56.287 -0.012 0.000 0.965 56 K CB 0.337 32.813 32.500 -0.039 0.000 0.746 56 K HN 0.101 nan 8.250 nan 0.000 0.457 57 S N -0.930 114.778 115.700 0.013 0.000 2.713 57 S HA 0.163 4.633 4.470 0.000 0.000 0.283 57 S C 0.668 175.296 174.600 0.046 0.000 1.161 57 S CA -0.185 58.032 58.200 0.027 0.000 0.999 57 S CB 1.586 64.807 63.200 0.034 0.000 1.039 57 S HN 0.254 nan 8.310 nan 0.000 0.548 58 T N -3.028 111.547 114.554 0.036 0.000 3.043 58 T HA 0.214 4.564 4.350 0.000 0.000 0.272 58 T C 0.435 175.149 174.700 0.024 0.000 0.990 58 T CA -0.186 61.931 62.100 0.028 0.000 0.897 58 T CB -0.489 68.388 68.868 0.016 0.000 1.111 58 T HN 0.859 nan 8.240 nan 0.000 0.529 59 E N 2.342 122.562 120.200 0.034 0.000 2.418 59 E HA 0.200 4.550 4.350 0.000 0.000 0.261 59 E C -0.430 176.175 176.600 0.008 0.000 1.070 59 E CA -0.490 55.923 56.400 0.022 0.000 0.931 59 E CB 0.651 30.372 29.700 0.035 0.000 0.954 59 E HN 0.415 nan 8.360 nan 0.000 0.439 60 L N 2.729 123.940 121.223 -0.021 0.000 2.461 60 L HA -0.016 4.324 4.340 0.000 0.000 0.272 60 L C 1.192 178.033 176.870 -0.047 0.000 1.197 60 L CA -0.103 54.705 54.840 -0.055 0.000 0.836 60 L CB 0.220 42.220 42.059 -0.098 0.000 1.105 60 L HN 0.641 nan 8.230 nan 0.000 0.477 61 L N 3.087 124.266 121.223 -0.072 0.000 2.701 61 L HA 0.309 4.649 4.340 0.000 0.000 0.238 61 L C 0.342 177.168 176.870 -0.073 0.000 1.106 61 L CA -0.008 54.779 54.840 -0.089 0.000 0.898 61 L CB 0.315 42.285 42.059 -0.149 0.000 1.188 61 L HN 0.481 nan 8.230 nan 0.000 0.508 62 I N 0.367 120.899 120.570 -0.064 0.000 2.440 62 I HA 0.191 4.361 4.170 0.000 0.000 0.294 62 I C 0.553 176.667 176.117 -0.005 0.000 0.995 62 I CA -0.525 60.764 61.300 -0.018 0.000 1.306 62 I CB 1.066 39.076 38.000 0.017 0.000 1.407 62 I HN 0.036 nan 8.210 nan 0.000 0.501 63 R N 4.873 125.390 120.500 0.028 0.000 2.570 63 R HA 0.029 4.369 4.340 0.000 0.000 0.277 63 R C 0.922 177.262 176.300 0.067 0.000 1.039 63 R CA -0.001 56.120 56.100 0.036 0.000 1.065 63 R CB 0.642 30.963 30.300 0.037 0.000 0.964 63 R HN 0.592 nan 8.270 nan 0.000 0.428 64 K N 1.769 122.199 120.400 0.050 0.000 2.057 64 K HA -0.197 4.123 4.320 0.000 0.000 0.207 64 K C 1.948 178.613 176.600 0.109 0.000 1.049 64 K CA 1.214 57.547 56.287 0.076 0.000 0.931 64 K CB -0.130 32.393 32.500 0.039 0.000 0.714 64 K HN 0.376 nan 8.250 nan 0.000 0.440 65 L N 1.513 122.777 121.223 0.068 0.000 2.027 65 L HA -0.047 4.293 4.340 0.000 0.000 0.206 65 L C -1.237 175.660 176.870 0.046 0.000 1.074 65 L CA 1.593 56.463 54.840 0.050 0.000 0.745 65 L CB -0.860 41.217 42.059 0.029 0.000 0.898 65 L HN -0.008 nan 8.230 nan 0.000 0.433 66 P HA -0.226 nan 4.420 nan 0.000 0.216 66 P C 1.626 178.950 177.300 0.040 0.000 1.153 66 P CA 1.629 64.752 63.100 0.038 0.000 0.858 66 P CB -0.239 31.490 31.700 0.049 0.000 0.789 67 F N 0.511 120.442 119.950 -0.031 0.000 2.102 67 F HA -0.233 4.294 4.527 0.000 0.000 0.298 67 F C 2.564 178.322 175.800 -0.070 0.000 1.105 67 F CA 1.717 59.692 58.000 -0.041 0.000 1.239 67 F CB -0.714 38.268 39.000 -0.031 0.000 0.991 67 F HN -0.141 nan 8.300 nan 0.000 0.474 68 Q N 0.092 119.920 119.800 0.046 0.000 2.112 68 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 68 Q C 2.254 178.139 176.000 -0.192 0.000 0.987 68 Q CA 1.768 57.520 55.803 -0.083 0.000 0.858 68 Q CB -0.106 28.633 28.738 0.001 0.000 0.905 68 Q HN 0.267 nan 8.270 nan 0.000 0.420 69 R N 0.130 120.552 120.500 -0.131 0.000 2.115 69 R HA -0.107 4.233 4.340 0.000 0.000 0.230 69 R C 2.309 178.497 176.300 -0.187 0.000 1.111 69 R CA 0.747 56.771 56.100 -0.127 0.000 0.976 69 R CB -0.813 29.443 30.300 -0.073 0.000 0.870 69 R HN 0.335 nan 8.270 nan 0.000 0.445 70 L N 0.804 121.875 121.223 -0.254 0.000 2.017 70 L HA -0.108 4.233 4.340 0.000 0.000 0.208 70 L C 2.172 178.829 176.870 -0.355 0.000 1.073 70 L CA 1.468 56.133 54.840 -0.292 0.000 0.745 70 L CB -0.556 41.305 42.059 -0.330 0.000 0.894 70 L HN -0.164 nan 8.230 nan 0.000 0.432 71 V N 0.340 119.943 119.914 -0.518 0.000 2.255 71 V HA -0.322 3.798 4.120 0.000 0.000 0.247 71 V C 2.785 178.629 176.094 -0.415 0.000 1.051 71 V CA 2.303 64.289 62.300 -0.523 0.000 1.018 71 V CB -0.713 30.703 31.823 -0.678 0.000 0.641 71 V HN 0.479 nan 8.190 nan 0.000 0.445 72 R N -0.370 119.910 120.500 -0.367 0.000 2.081 72 R HA -0.207 4.133 4.340 0.000 0.000 0.235 72 R C 2.365 178.602 176.300 -0.104 0.000 1.131 72 R CA 1.697 57.683 56.100 -0.189 0.000 0.960 72 R CB -0.390 29.841 30.300 -0.114 0.000 0.856 72 R HN 0.661 nan 8.270 nan 0.000 0.436 73 E N 1.129 121.249 120.200 -0.134 0.000 2.058 73 E HA -0.195 4.155 4.350 0.000 0.000 0.194 73 E C 1.991 178.506 176.600 -0.142 0.000 0.997 73 E CA 1.134 57.464 56.400 -0.117 0.000 0.801 73 E CB -0.024 29.605 29.700 -0.118 0.000 0.746 73 E HN 0.283 nan 8.360 nan 0.000 0.450 74 I N 0.840 121.316 120.570 -0.157 0.000 2.179 74 I HA -0.256 3.914 4.170 0.000 0.000 0.242 74 I C 2.574 178.548 176.117 -0.238 0.000 1.088 74 I CA 1.049 62.237 61.300 -0.187 0.000 1.357 74 I CB -0.328 37.614 38.000 -0.096 0.000 1.051 74 I HN 0.183 nan 8.210 nan 0.000 0.409 75 A N -0.203 122.603 122.820 -0.023 0.000 2.019 75 A HA -0.267 4.053 4.320 0.000 0.000 0.219 75 A C 2.216 179.803 177.584 0.004 0.000 1.164 75 A CA 1.432 53.558 52.037 0.148 0.000 0.644 75 A CB -0.632 18.628 19.000 0.434 0.000 0.805 75 A HN 0.484 nan 8.150 nan 0.000 0.449 76 Q N -0.542 119.222 119.800 -0.060 0.000 2.297 76 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 76 Q C 1.016 176.939 176.000 -0.128 0.000 0.981 76 Q CA 1.517 57.280 55.803 -0.067 0.000 0.876 76 Q CB -0.123 28.575 28.738 -0.067 0.000 0.921 76 Q HN 0.723 nan 8.270 nan 0.000 0.446 77 D N -0.375 119.853 120.400 -0.287 0.000 2.107 77 D HA -0.112 4.528 4.640 0.000 0.000 0.204 77 D C 1.368 177.562 176.300 -0.176 0.000 0.978 77 D CA 0.946 54.762 54.000 -0.306 0.000 0.852 77 D CB -0.509 39.991 40.800 -0.499 0.000 1.008 77 D HN 0.163 nan 8.370 nan 0.000 0.458 78 F N 0.600 120.558 119.950 0.012 0.000 2.287 78 F HA 0.038 4.565 4.527 0.000 0.000 0.301 78 F C 1.057 176.860 175.800 0.004 0.000 1.069 78 F CA 0.846 58.851 58.000 0.009 0.000 1.372 78 F CB -0.548 38.461 39.000 0.015 0.000 1.056 78 F HN -0.146 nan 8.300 nan 0.000 0.523 79 K N -0.930 119.557 120.400 0.144 0.000 2.592 79 K HA 0.173 4.493 4.320 0.000 0.000 0.259 79 K C -0.879 175.749 176.600 0.046 0.000 0.937 79 K CA -0.351 55.985 56.287 0.082 0.000 0.874 79 K CB 1.449 33.994 32.500 0.075 0.000 1.339 79 K HN -0.239 nan 8.250 nan 0.000 0.425 80 T N 2.075 116.645 114.554 0.026 0.000 2.918 80 T HA 0.057 4.407 4.350 0.000 0.000 0.302 80 T C -0.329 174.381 174.700 0.018 0.000 1.045 80 T CA 0.289 62.400 62.100 0.017 0.000 1.114 80 T CB 0.247 69.121 68.868 0.009 0.000 0.965 80 T HN 0.672 nan 8.240 nan 0.000 0.540 81 D N 0.886 121.298 120.400 0.019 0.000 2.812 81 D HA -0.135 4.505 4.640 0.000 0.000 0.237 81 D C -1.026 175.276 176.300 0.004 0.000 1.162 81 D CA 0.218 54.226 54.000 0.014 0.000 0.740 81 D CB -0.485 40.319 40.800 0.007 0.000 1.000 81 D HN 0.092 nan 8.370 nan 0.000 0.416 82 L N 0.862 122.094 121.223 0.015 0.000 2.317 82 L HA 0.441 4.781 4.340 0.000 0.000 0.281 82 L C 0.575 177.438 176.870 -0.011 0.000 1.024 82 L CA -0.282 54.535 54.840 -0.039 0.000 0.810 82 L CB 1.642 43.676 42.059 -0.042 0.000 1.240 82 L HN 0.102 nan 8.230 nan 0.000 0.427 83 R N 2.298 122.750 120.500 -0.080 0.000 2.604 83 R HA 0.564 4.904 4.340 0.000 0.000 0.287 83 R C -1.459 174.755 176.300 -0.145 0.000 0.970 83 R CA -0.575 55.526 56.100 0.002 0.000 0.946 83 R CB 1.109 31.413 30.300 0.007 0.000 1.127 83 R HN 0.332 nan 8.270 nan 0.000 0.473 84 F N 1.820 121.783 119.950 0.021 0.000 2.436 84 F HA 0.298 4.825 4.527 0.000 0.000 0.340 84 F C 0.654 176.470 175.800 0.027 0.000 1.113 84 F CA -0.488 57.528 58.000 0.027 0.000 1.022 84 F CB 1.735 40.755 39.000 0.033 0.000 1.128 84 F HN 0.331 nan 8.300 nan 0.000 0.466 85 Q N 1.321 121.212 119.800 0.152 0.000 2.361 85 Q HA 0.028 4.368 4.340 0.000 0.000 0.276 85 Q C 1.214 177.306 176.000 0.153 0.000 1.022 85 Q CA 0.066 55.938 55.803 0.116 0.000 0.898 85 Q CB 0.859 29.642 28.738 0.075 0.000 1.246 85 Q HN 0.798 nan 8.270 nan 0.000 0.410 86 S N 1.040 116.805 115.700 0.108 0.000 2.374 86 S HA -0.199 4.271 4.470 0.000 0.000 0.227 86 S C 1.877 176.532 174.600 0.093 0.000 1.037 86 S CA 1.769 60.027 58.200 0.095 0.000 1.024 86 S CB -0.143 63.096 63.200 0.066 0.000 0.861 86 S HN 0.814 nan 8.310 nan 0.000 0.456 87 S N 1.646 117.395 115.700 0.081 0.000 2.453 87 S HA 0.164 4.634 4.470 0.000 0.000 0.231 87 S C 1.900 176.557 174.600 0.094 0.000 1.005 87 S CA 0.675 58.918 58.200 0.071 0.000 0.949 87 S CB -0.354 62.877 63.200 0.052 0.000 0.774 87 S HN 0.498 nan 8.310 nan 0.000 0.510 88 A N 1.686 124.585 122.820 0.132 0.000 1.898 88 A HA 0.106 4.426 4.320 0.000 0.000 0.216 88 A C 2.347 180.054 177.584 0.204 0.000 1.181 88 A CA 1.499 53.644 52.037 0.181 0.000 0.620 88 A CB -1.011 18.140 19.000 0.251 0.000 0.819 88 A HN 0.435 nan 8.150 nan 0.000 0.442 89 V N -0.054 119.974 119.914 0.189 0.000 2.358 89 V HA -0.261 3.859 4.120 0.000 0.000 0.246 89 V C 2.655 178.850 176.094 0.168 0.000 1.047 89 V CA 1.893 64.288 62.300 0.160 0.000 1.035 89 V CB -0.673 31.212 31.823 0.103 0.000 0.658 89 V HN 0.478 nan 8.190 nan 0.000 0.452 90 M N 0.019 119.678 119.600 0.098 0.000 2.117 90 M HA -0.095 4.385 4.480 0.000 0.000 0.262 90 M C 2.426 178.739 176.300 0.022 0.000 1.065 90 M CA 2.118 57.439 55.300 0.035 0.000 1.114 90 M CB -1.594 31.022 32.600 0.026 0.000 1.361 90 M HN 0.396 nan 8.290 nan 0.000 0.408 91 A N 0.257 123.112 122.820 0.058 0.000 1.883 91 A HA -0.144 4.176 4.320 0.000 0.000 0.217 91 A C 2.348 179.971 177.584 0.066 0.000 1.186 91 A CA 1.408 53.477 52.037 0.054 0.000 0.624 91 A CB -0.970 18.070 19.000 0.067 0.000 0.822 91 A HN 0.467 nan 8.150 nan 0.000 0.444 92 L N -1.133 120.167 121.223 0.128 0.000 2.083 92 L HA -0.230 4.111 4.340 0.000 0.000 0.209 92 L C 2.912 179.880 176.870 0.163 0.000 1.083 92 L CA 1.745 56.702 54.840 0.196 0.000 0.752 92 L CB -0.398 41.834 42.059 0.288 0.000 0.899 92 L HN 0.572 nan 8.230 nan 0.000 0.433 93 Q N -0.343 119.425 119.800 -0.054 0.000 2.083 93 Q HA -0.191 4.149 4.340 0.000 0.000 0.198 93 Q C 2.123 177.941 176.000 -0.304 0.000 0.969 93 Q CA 1.134 56.575 55.803 -0.603 0.000 0.838 93 Q CB 0.199 28.393 28.738 -0.906 0.000 0.900 93 Q HN 0.409 nan 8.270 nan 0.000 0.436 94 E N 0.195 120.309 120.200 -0.143 0.000 2.058 94 E HA -0.212 4.138 4.350 0.000 0.000 0.194 94 E C 1.847 178.432 176.600 -0.025 0.000 0.997 94 E CA 1.239 57.596 56.400 -0.073 0.000 0.801 94 E CB -0.206 29.474 29.700 -0.034 0.000 0.746 94 E HN 0.434 nan 8.360 nan 0.000 0.450 95 A N 1.040 123.864 122.820 0.007 0.000 1.898 95 A HA -0.120 4.200 4.320 0.000 0.000 0.216 95 A C 2.506 180.139 177.584 0.083 0.000 1.181 95 A CA 1.653 53.717 52.037 0.045 0.000 0.620 95 A CB -0.426 18.602 19.000 0.047 0.000 0.819 95 A HN 0.153 nan 8.150 nan 0.000 0.442 96 S N -0.183 115.564 115.700 0.079 0.000 2.356 96 S HA -0.154 4.317 4.470 0.000 0.000 0.223 96 S C 1.877 176.562 174.600 0.140 0.000 1.032 96 S CA 1.503 59.791 58.200 0.146 0.000 1.005 96 S CB -0.297 63.036 63.200 0.223 0.000 0.867 96 S HN 0.688 nan 8.310 nan 0.000 0.449 97 E N 1.300 121.513 120.200 0.023 0.000 2.072 97 E HA -0.055 4.295 4.350 0.000 0.000 0.191 97 E C 2.423 179.052 176.600 0.048 0.000 0.985 97 E CA 0.916 57.326 56.400 0.017 0.000 0.801 97 E CB -0.276 29.391 29.700 -0.056 0.000 0.750 97 E HN 0.488 nan 8.360 nan 0.000 0.452 98 A N 1.159 124.008 122.820 0.049 0.000 1.940 98 A HA -0.240 4.081 4.320 0.000 0.000 0.219 98 A C 2.063 179.689 177.584 0.070 0.000 1.176 98 A CA 1.581 53.650 52.037 0.053 0.000 0.631 98 A CB -0.810 18.221 19.000 0.051 0.000 0.814 98 A HN 0.432 nan 8.150 nan 0.000 0.446 99 Y N 0.357 120.654 120.300 -0.005 0.000 2.181 99 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 99 Y C 1.908 177.783 175.900 -0.042 0.000 1.146 99 Y CA 1.828 59.918 58.100 -0.016 0.000 1.164 99 Y CB -0.312 38.142 38.460 -0.010 0.000 0.982 99 Y HN 0.207 nan 8.280 nan 0.000 0.515 100 L N -1.129 120.005 121.223 -0.147 0.000 2.056 100 L HA -0.195 4.145 4.340 0.000 0.000 0.207 100 L C 2.393 179.161 176.870 -0.169 0.000 1.078 100 L CA 1.061 55.745 54.840 -0.261 0.000 0.749 100 L CB -0.722 41.329 42.059 -0.013 0.000 0.901 100 L HN 0.125 nan 8.230 nan 0.000 0.433 101 V N 0.229 120.147 119.914 0.007 0.000 2.295 101 V HA -0.224 3.896 4.120 0.000 0.000 0.246 101 V C 2.624 178.728 176.094 0.017 0.000 1.049 101 V CA 2.075 64.430 62.300 0.092 0.000 1.024 101 V CB -1.235 30.627 31.823 0.064 0.000 0.648 101 V HN 0.577 nan 8.190 nan 0.000 0.447 102 G N -0.359 108.398 108.800 -0.071 0.000 2.422 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 102 G C 1.580 176.385 174.900 -0.158 0.000 1.146 102 G CA 1.162 46.208 45.100 -0.091 0.000 0.769 102 G HN 0.460 nan 8.290 nan 0.000 0.547 103 L N -0.729 120.296 121.223 -0.329 0.000 2.109 103 L HA 0.267 4.607 4.340 0.000 0.000 0.207 103 L C 2.412 179.113 176.870 -0.281 0.000 1.086 103 L CA 1.227 55.827 54.840 -0.401 0.000 0.760 103 L CB -0.476 41.175 42.059 -0.680 0.000 0.910 103 L HN 0.139 nan 8.230 nan 0.000 0.437 104 F N 0.685 120.556 119.950 -0.131 0.000 2.171 104 F HA -0.178 4.349 4.527 0.000 0.000 0.300 104 F C 2.417 178.182 175.800 -0.059 0.000 1.090 104 F CA 1.630 59.582 58.000 -0.080 0.000 1.293 104 F CB -0.742 38.217 39.000 -0.068 0.000 1.013 104 F HN 0.215 nan 8.300 nan 0.000 0.486 105 E N -0.083 120.180 120.200 0.105 0.000 2.058 105 E HA -0.222 4.128 4.350 0.000 0.000 0.194 105 E C 1.795 178.411 176.600 0.026 0.000 0.997 105 E CA 1.555 57.987 56.400 0.053 0.000 0.801 105 E CB -0.230 29.485 29.700 0.024 0.000 0.746 105 E HN 0.339 nan 8.360 nan 0.000 0.450 106 D N -0.114 120.281 120.400 -0.008 0.000 2.123 106 D HA -0.085 4.555 4.640 0.000 0.000 0.200 106 D C 2.007 178.303 176.300 -0.007 0.000 0.976 106 D CA 1.150 55.137 54.000 -0.022 0.000 0.831 106 D CB -0.474 40.295 40.800 -0.052 0.000 0.974 106 D HN 0.070 nan 8.370 nan 0.000 0.469 107 T N 0.808 115.363 114.554 0.001 0.000 2.665 107 T HA -0.196 4.154 4.350 0.000 0.000 0.268 107 T C 1.706 176.442 174.700 0.060 0.000 1.035 107 T CA 1.239 63.359 62.100 0.032 0.000 1.151 107 T CB -0.431 68.477 68.868 0.066 0.000 0.862 107 T HN 0.264 nan 8.240 nan 0.000 0.438 108 N N 0.515 119.260 118.700 0.076 0.000 2.094 108 N HA -0.089 4.651 4.740 0.000 0.000 0.191 108 N C 1.867 177.405 175.510 0.047 0.000 1.023 108 N CA 0.994 54.081 53.050 0.062 0.000 0.857 108 N CB -0.154 38.366 38.487 0.056 0.000 1.013 108 N HN 0.349 nan 8.380 nan 0.000 0.426 109 L N 0.205 121.449 121.223 0.035 0.000 2.141 109 L HA -0.144 4.196 4.340 0.000 0.000 0.209 109 L C 2.558 179.455 176.870 0.046 0.000 1.094 109 L CA 0.607 55.466 54.840 0.032 0.000 0.763 109 L CB -0.325 41.739 42.059 0.009 0.000 0.908 109 L HN 0.382 nan 8.230 nan 0.000 0.437 110 C N -0.261 119.059 119.300 0.033 0.000 2.466 110 C HA -0.055 4.405 4.460 0.000 0.000 0.278 110 C C 3.145 178.191 174.990 0.092 0.000 1.288 110 C CA 0.608 59.654 59.018 0.047 0.000 1.722 110 C CB -0.857 26.895 27.740 0.020 0.000 2.017 110 C HN 0.604 nan 8.230 nan 0.000 0.488 111 A N 0.820 123.681 122.820 0.069 0.000 1.865 111 A HA -0.164 4.156 4.320 0.000 0.000 0.217 111 A C 2.008 179.632 177.584 0.066 0.000 1.191 111 A CA 1.773 53.848 52.037 0.062 0.000 0.623 111 A CB -0.678 18.351 19.000 0.050 0.000 0.826 111 A HN 0.580 nan 8.150 nan 0.000 0.444 112 I N -1.359 119.252 120.570 0.067 0.000 2.208 112 I HA -0.318 3.853 4.170 0.000 0.000 0.245 112 I C 2.505 178.671 176.117 0.081 0.000 1.097 112 I CA 1.956 63.292 61.300 0.060 0.000 1.363 112 I CB -0.498 37.535 38.000 0.054 0.000 1.051 112 I HN 0.571 nan 8.210 nan 0.000 0.413 113 H N 1.125 120.200 119.070 0.007 0.000 2.387 113 H HA -0.119 4.437 4.556 0.000 0.000 0.299 113 H C 1.872 177.203 175.328 0.006 0.000 1.099 113 H CA 1.692 57.743 56.048 0.006 0.000 1.315 113 H CB 0.043 29.809 29.762 0.006 0.000 1.380 113 H HN 0.326 nan 8.280 nan 0.000 0.513 114 A N -0.029 122.812 122.820 0.036 0.000 2.327 114 A HA 0.146 4.466 4.320 0.000 0.000 0.228 114 A C 0.656 178.222 177.584 -0.029 0.000 1.275 114 A CA 0.165 52.187 52.037 -0.026 0.000 0.875 114 A CB -0.176 18.841 19.000 0.029 0.000 0.925 114 A HN 0.361 nan 8.150 nan 0.000 0.493 115 K N -0.554 119.828 120.400 -0.030 0.000 3.071 115 K HA -0.157 4.163 4.320 0.000 0.000 0.265 115 K C -0.253 176.345 176.600 -0.003 0.000 1.060 115 K CA 0.914 57.189 56.287 -0.019 0.000 0.767 115 K CB -1.330 31.151 32.500 -0.033 0.000 1.241 115 K HN 0.796 nan 8.250 nan 0.000 0.486 116 R N -1.293 119.213 120.500 0.010 0.000 2.873 116 R HA 0.515 4.855 4.340 0.000 0.000 0.264 116 R C 1.112 177.423 176.300 0.018 0.000 1.026 116 R CA -0.710 55.399 56.100 0.014 0.000 1.002 116 R CB 1.451 31.761 30.300 0.018 0.000 1.174 116 R HN -0.077 nan 8.270 nan 0.000 0.488 117 V N 0.182 120.105 119.914 0.015 0.000 3.604 117 V HA 0.077 4.197 4.120 0.000 0.000 0.277 117 V C -0.239 175.863 176.094 0.013 0.000 1.399 117 V CA 0.881 63.190 62.300 0.014 0.000 1.034 117 V CB 1.349 33.178 31.823 0.011 0.000 0.824 117 V HN 0.750 nan 8.190 nan 0.000 0.439 118 T N 3.368 117.931 114.554 0.015 0.000 2.749 118 T HA 0.509 4.860 4.350 0.000 0.000 0.287 118 T C -0.047 174.669 174.700 0.025 0.000 0.970 118 T CA -0.074 62.035 62.100 0.014 0.000 0.980 118 T CB 1.104 69.980 68.868 0.013 0.000 0.924 118 T HN 0.353 nan 8.240 nan 0.000 0.456 119 I N 1.491 122.080 120.570 0.030 0.000 2.575 119 I HA 0.590 4.761 4.170 0.000 0.000 0.285 119 I C -0.269 175.880 176.117 0.053 0.000 1.085 119 I CA -0.442 60.890 61.300 0.053 0.000 1.403 119 I CB 0.496 38.549 38.000 0.088 0.000 1.409 119 I HN 0.479 nan 8.210 nan 0.000 0.557 120 M N 4.996 124.628 119.600 0.054 0.000 2.658 120 M HA 0.416 4.896 4.480 0.000 0.000 0.295 120 M C -1.932 174.397 176.300 0.048 0.000 1.248 120 M CA -1.550 53.778 55.300 0.047 0.000 0.843 120 M CB 2.045 34.666 32.600 0.035 0.000 1.749 120 M HN 0.278 nan 8.290 nan 0.000 0.464 121 P HA -0.234 nan 4.420 nan 0.000 0.216 121 P C 0.831 178.145 177.300 0.024 0.000 1.154 121 P CA 1.675 64.795 63.100 0.032 0.000 0.865 121 P CB -0.238 31.478 31.700 0.027 0.000 0.789 122 K N -0.564 119.851 120.400 0.024 0.000 2.152 122 K HA -0.192 4.128 4.320 0.000 0.000 0.206 122 K C 1.367 177.979 176.600 0.021 0.000 1.048 122 K CA 1.831 58.131 56.287 0.021 0.000 0.933 122 K CB -0.900 31.614 32.500 0.023 0.000 0.721 122 K HN 0.092 nan 8.250 nan 0.000 0.447 123 D N 1.453 121.870 120.400 0.028 0.000 2.117 123 D HA -0.085 4.555 4.640 0.000 0.000 0.198 123 D C 2.159 178.464 176.300 0.008 0.000 0.982 123 D CA 1.195 55.211 54.000 0.027 0.000 0.828 123 D CB -0.167 40.659 40.800 0.043 0.000 0.967 123 D HN 0.314 nan 8.370 nan 0.000 0.464 124 I N 0.988 121.560 120.570 0.003 0.000 2.179 124 I HA -0.292 3.878 4.170 0.000 0.000 0.242 124 I C 2.463 178.562 176.117 -0.030 0.000 1.088 124 I CA 1.184 62.463 61.300 -0.035 0.000 1.357 124 I CB -0.275 37.697 38.000 -0.046 0.000 1.051 124 I HN -0.035 nan 8.210 nan 0.000 0.409 125 Q N 0.190 119.984 119.800 -0.010 0.000 2.084 125 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 125 Q C 2.249 178.245 176.000 -0.006 0.000 0.978 125 Q CA 1.338 57.138 55.803 -0.005 0.000 0.844 125 Q CB -0.240 28.500 28.738 0.003 0.000 0.898 125 Q HN 0.366 nan 8.270 nan 0.000 0.426 126 L N 0.807 122.027 121.223 -0.005 0.000 2.017 126 L HA -0.134 4.206 4.340 0.000 0.000 0.208 126 L C 2.184 179.041 176.870 -0.021 0.000 1.073 126 L CA 2.163 56.997 54.840 -0.009 0.000 0.745 126 L CB -0.968 41.088 42.059 -0.005 0.000 0.894 126 L HN 0.146 nan 8.230 nan 0.000 0.432 127 A N -0.274 122.529 122.820 -0.028 0.000 1.892 127 A HA -0.266 4.054 4.320 0.000 0.000 0.218 127 A C 2.431 179.994 177.584 -0.034 0.000 1.188 127 A CA 2.140 54.153 52.037 -0.040 0.000 0.631 127 A CB -0.626 18.340 19.000 -0.057 0.000 0.822 127 A HN 0.539 nan 8.150 nan 0.000 0.447 128 R N -1.333 119.149 120.500 -0.029 0.000 2.081 128 R HA -0.055 4.286 4.340 0.000 0.000 0.235 128 R C 2.547 178.847 176.300 -0.001 0.000 1.131 128 R CA 1.173 57.267 56.100 -0.010 0.000 0.960 128 R CB -0.302 29.998 30.300 0.000 0.000 0.856 128 R HN 0.400 nan 8.270 nan 0.000 0.436 129 R N 0.866 121.363 120.500 -0.005 0.000 2.073 129 R HA -0.075 4.265 4.340 0.000 0.000 0.234 129 R C 2.240 178.537 176.300 -0.006 0.000 1.134 129 R CA 1.407 57.505 56.100 -0.003 0.000 0.952 129 R CB -0.310 29.988 30.300 -0.004 0.000 0.850 129 R HN 0.240 nan 8.270 nan 0.000 0.433 130 I N 0.045 120.607 120.570 -0.013 0.000 2.394 130 I HA -0.242 3.928 4.170 0.000 0.000 0.251 130 I C 2.230 178.340 176.117 -0.011 0.000 1.136 130 I CA 1.192 62.482 61.300 -0.016 0.000 1.425 130 I CB -0.199 37.784 38.000 -0.028 0.000 1.079 130 I HN 0.104 nan 8.210 nan 0.000 0.425 131 R N 0.663 121.159 120.500 -0.007 0.000 2.235 131 R HA 0.014 4.354 4.340 0.000 0.000 0.213 131 R C 1.429 177.735 176.300 0.011 0.000 1.059 131 R CA 0.802 56.904 56.100 0.002 0.000 0.997 131 R CB -0.064 30.241 30.300 0.010 0.000 0.884 131 R HN 0.521 nan 8.270 nan 0.000 0.462 132 G N 0.628 109.434 108.800 0.009 0.000 2.141 132 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 132 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 132 G C 0.437 175.346 174.900 0.015 0.000 0.984 132 G CA 0.279 45.385 45.100 0.009 0.000 0.660 132 G HN 0.433 nan 8.290 nan 0.000 0.525 133 E N -0.519 119.694 120.200 0.023 0.000 2.299 133 E HA 0.060 4.410 4.350 0.000 0.000 0.193 133 E C 2.232 178.844 176.600 0.020 0.000 0.998 133 E CA 1.046 57.464 56.400 0.030 0.000 0.851 133 E CB 0.028 29.765 29.700 0.062 0.000 0.795 133 E HN 0.763 nan 8.360 nan 0.000 0.492 134 R N -0.433 120.076 120.500 0.015 0.000 2.538 134 R HA 0.451 4.792 4.340 0.000 0.000 0.372 134 R C 0.591 176.895 176.300 0.007 0.000 0.950 134 R CA 0.097 56.203 56.100 0.010 0.000 1.168 134 R CB 0.131 30.437 30.300 0.011 0.000 1.542 134 R HN -0.035 nan 8.270 nan 0.000 0.536 135 A N 0.000 122.823 122.820 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 0.003 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