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 3fxt_1_A DATA FIRST_RESID 42 DATA SEQUENCE QSMDLQGELD RFGGISVRLA RLDALDRLDA AAFQKGLQAA VQQWRSEGRT DATA SEQUENCE AVWLHIPILQ SRFIAPAASL GFCFHHAESD SSTLTLWLRE 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 42 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 42 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 43 S N 0.456 116.125 115.700 -0.052 0.000 2.614 43 S HA 0.433 4.903 4.470 0.000 0.000 0.265 43 S C 0.235 174.797 174.600 -0.063 0.000 1.303 43 S CA -0.437 57.722 58.200 -0.069 0.000 1.000 43 S CB 0.630 63.769 63.200 -0.102 0.000 0.935 43 S HN 0.574 nan 8.310 nan 0.000 0.551 44 M N 3.025 122.583 119.600 -0.069 0.000 2.219 44 M HA 0.094 4.574 4.480 0.000 0.000 0.353 44 M C -0.360 175.908 176.300 -0.054 0.000 1.304 44 M CA -0.093 55.178 55.300 -0.048 0.000 1.115 44 M CB 0.332 32.908 32.600 -0.041 0.000 1.664 44 M HN 0.513 nan 8.290 nan 0.000 0.459 45 D N 4.876 125.266 120.400 -0.017 0.000 2.338 45 D HA 0.102 4.742 4.640 0.000 0.000 0.255 45 D C 0.349 176.673 176.300 0.039 0.000 1.237 45 D CA -0.087 53.919 54.000 0.009 0.000 0.883 45 D CB 0.787 41.603 40.800 0.027 0.000 1.087 45 D HN 0.644 nan 8.370 nan 0.000 0.485 46 L N 3.184 124.445 121.223 0.062 0.000 2.599 46 L HA 0.037 4.377 4.340 0.000 0.000 0.230 46 L C 1.088 178.066 176.870 0.180 0.000 1.141 46 L CA 0.558 55.476 54.840 0.130 0.000 0.877 46 L CB -0.595 41.562 42.059 0.162 0.000 1.009 46 L HN 0.548 nan 8.230 nan 0.000 0.447 47 Q N -0.410 119.487 119.800 0.163 0.000 2.463 47 Q HA -0.168 4.172 4.340 0.000 0.000 0.299 47 Q C 0.694 176.786 176.000 0.154 0.000 1.353 47 Q CA 0.369 56.253 55.803 0.134 0.000 0.828 47 Q CB -2.112 26.680 28.738 0.089 0.000 1.157 47 Q HN 0.539 nan 8.270 nan 0.000 0.436 48 G N 0.887 109.822 108.800 0.225 0.000 2.483 48 G HA2 0.325 4.285 3.960 0.000 0.000 0.248 48 G HA3 0.325 4.285 3.960 0.000 0.000 0.248 48 G C -0.262 174.658 174.900 0.034 0.000 1.248 48 G CA -0.351 44.825 45.100 0.127 0.000 0.838 48 G HN 0.265 nan 8.290 nan 0.000 0.566 49 E N 0.613 120.806 120.200 -0.012 0.000 2.155 49 E HA 0.196 4.546 4.350 0.000 0.000 0.264 49 E C -0.831 175.738 176.600 -0.052 0.000 0.886 49 E CA -0.875 55.516 56.400 -0.014 0.000 0.752 49 E CB 2.315 32.019 29.700 0.008 0.000 1.133 49 E HN 0.291 nan 8.360 nan 0.000 0.414 50 L N 4.413 125.600 121.223 -0.060 0.000 2.369 50 L HA 0.107 4.447 4.340 0.000 0.000 0.279 50 L C -0.162 176.682 176.870 -0.044 0.000 1.108 50 L CA -0.005 54.792 54.840 -0.072 0.000 0.852 50 L CB -0.094 41.925 42.059 -0.066 0.000 1.169 50 L HN 0.463 nan 8.230 nan 0.000 0.452 51 D N 3.678 124.068 120.400 -0.018 0.000 2.447 51 D HA 0.138 4.778 4.640 0.000 0.000 0.265 51 D C 0.850 177.103 176.300 -0.079 0.000 1.250 51 D CA -0.164 53.829 54.000 -0.012 0.000 1.046 51 D CB 0.364 41.213 40.800 0.082 0.000 1.095 51 D HN 0.599 nan 8.370 nan 0.000 0.555 52 R N -1.101 119.274 120.500 -0.208 0.000 2.313 52 R HA 0.105 4.445 4.340 0.000 0.000 0.199 52 R C 0.146 176.112 176.300 -0.556 0.000 0.958 52 R CA 0.448 56.296 56.100 -0.419 0.000 1.047 52 R CB -0.462 29.489 30.300 -0.583 0.000 0.955 52 R HN 0.312 nan 8.270 nan 0.000 0.481 53 F N 0.483 120.440 119.950 0.013 0.000 2.708 53 F HA 0.445 4.972 4.527 0.000 0.000 0.300 53 F C 1.275 177.080 175.800 0.009 0.000 1.118 53 F CA -0.179 57.842 58.000 0.034 0.000 1.307 53 F CB 1.181 40.231 39.000 0.084 0.000 0.986 53 F HN 0.232 nan 8.300 nan 0.000 0.522 54 G N 0.386 109.231 108.800 0.076 0.000 2.148 54 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 54 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 54 G C 0.642 175.523 174.900 -0.032 0.000 0.981 54 G CA -0.050 45.054 45.100 0.006 0.000 0.670 54 G HN 0.781 nan 8.290 nan 0.000 0.528 55 G N -1.068 107.752 108.800 0.033 0.000 2.521 55 G HA2 0.679 4.639 3.960 0.000 0.000 0.323 55 G HA3 0.679 4.639 3.960 0.000 0.000 0.323 55 G C -0.358 174.508 174.900 -0.057 0.000 1.211 55 G CA -0.875 44.220 45.100 -0.008 0.000 0.979 55 G HN 0.377 nan 8.290 nan 0.000 0.490 56 I N 0.519 120.987 120.570 -0.169 0.000 2.433 56 I HA 0.332 4.502 4.170 0.000 0.000 0.292 56 I C -0.127 175.963 176.117 -0.045 0.000 1.001 56 I CA -0.539 60.574 61.300 -0.312 0.000 1.119 56 I CB 1.513 38.914 38.000 -0.998 0.000 1.289 56 I HN 0.216 nan 8.210 nan 0.000 0.438 57 S N 4.790 120.522 115.700 0.053 0.000 2.489 57 S HA 0.631 5.101 4.470 0.000 0.000 0.291 57 S C -0.202 174.488 174.600 0.150 0.000 1.151 57 S CA -0.516 57.814 58.200 0.215 0.000 1.082 57 S CB 1.948 65.305 63.200 0.261 0.000 1.019 57 S HN 0.320 nan 8.310 nan 0.000 0.492 58 V N 4.564 124.613 119.914 0.226 0.000 2.448 58 V HA 0.502 4.622 4.120 0.000 0.000 0.295 58 V C -0.221 176.023 176.094 0.249 0.000 1.025 58 V CA -0.710 61.719 62.300 0.215 0.000 0.859 58 V CB 1.581 33.553 31.823 0.248 0.000 0.988 58 V HN 0.742 nan 8.190 nan 0.000 0.431 59 R N 4.485 125.092 120.500 0.178 0.000 2.388 59 R HA 0.427 4.767 4.340 0.000 0.000 0.314 59 R C 0.332 176.672 176.300 0.067 0.000 0.959 59 R CA -0.761 55.430 56.100 0.152 0.000 0.851 59 R CB 1.580 31.931 30.300 0.085 0.000 1.168 59 R HN 0.516 nan 8.270 nan 0.000 0.472 60 L N 2.122 123.363 121.223 0.030 0.000 2.201 60 L HA -0.107 4.233 4.340 0.000 0.000 0.212 60 L C 2.206 179.074 176.870 -0.003 0.000 1.105 60 L CA 1.682 56.485 54.840 -0.061 0.000 0.775 60 L CB -0.968 41.021 42.059 -0.118 0.000 0.913 60 L HN 0.777 nan 8.230 nan 0.000 0.440 61 A N -0.243 122.596 122.820 0.032 0.000 2.024 61 A HA -0.233 4.087 4.320 0.000 0.000 0.220 61 A C 2.529 180.126 177.584 0.023 0.000 1.164 61 A CA 1.730 53.785 52.037 0.031 0.000 0.643 61 A CB -0.420 18.599 19.000 0.032 0.000 0.806 61 A HN 0.409 nan 8.150 nan 0.000 0.451 62 R N -1.183 119.330 120.500 0.022 0.000 2.074 62 R HA 0.071 4.411 4.340 0.000 0.000 0.218 62 R C 2.033 178.346 176.300 0.022 0.000 1.137 62 R CA 1.067 57.180 56.100 0.023 0.000 0.998 62 R CB -0.423 29.894 30.300 0.029 0.000 0.895 62 R HN 0.367 nan 8.270 nan 0.000 0.442 63 L N 1.282 122.516 121.223 0.018 0.000 2.083 63 L HA -0.080 4.260 4.340 0.000 0.000 0.209 63 L C 0.058 176.929 176.870 0.001 0.000 1.083 63 L CA 1.981 56.830 54.840 0.014 0.000 0.752 63 L CB -0.153 41.910 42.059 0.008 0.000 0.899 63 L HN 0.253 nan 8.230 nan 0.000 0.433 64 D N -1.471 118.923 120.400 -0.010 0.000 2.656 64 D HA 0.341 4.982 4.640 0.000 0.000 0.303 64 D C 1.056 177.376 176.300 0.034 0.000 1.199 64 D CA 0.521 54.529 54.000 0.015 0.000 0.797 64 D CB 0.686 41.493 40.800 0.012 0.000 1.170 64 D HN 0.211 nan 8.370 nan 0.000 0.509 65 A N 1.236 124.073 122.820 0.028 0.000 2.019 65 A HA -0.032 4.288 4.320 0.000 0.000 0.219 65 A C 1.826 179.428 177.584 0.031 0.000 1.164 65 A CA 0.810 52.864 52.037 0.028 0.000 0.644 65 A CB -0.225 18.789 19.000 0.022 0.000 0.805 65 A HN 0.558 nan 8.150 nan 0.000 0.449 66 L N -1.104 120.139 121.223 0.034 0.000 2.592 66 L HA 0.057 4.397 4.340 0.000 0.000 0.227 66 L C 0.251 177.144 176.870 0.038 0.000 1.127 66 L CA 0.267 55.126 54.840 0.031 0.000 0.884 66 L CB -0.185 41.891 42.059 0.028 0.000 1.065 66 L HN 0.363 nan 8.230 nan 0.000 0.457 67 D N 1.372 121.804 120.400 0.053 0.000 2.718 67 D HA -0.202 4.438 4.640 0.000 0.000 0.242 67 D C 0.837 177.172 176.300 0.057 0.000 1.123 67 D CA 0.631 54.669 54.000 0.063 0.000 0.690 67 D CB -0.421 40.401 40.800 0.038 0.000 1.059 67 D HN 0.331 nan 8.370 nan 0.000 0.429 68 R N -0.594 119.951 120.500 0.076 0.000 2.531 68 R HA 0.213 4.553 4.340 0.000 0.000 0.316 68 R C 0.358 176.715 176.300 0.095 0.000 0.955 68 R CA -0.604 55.535 56.100 0.065 0.000 1.120 68 R CB 0.706 31.036 30.300 0.049 0.000 1.361 68 R HN 0.133 nan 8.270 nan 0.000 0.534 69 L N 1.902 123.223 121.223 0.162 0.000 2.305 69 L HA 0.238 4.578 4.340 0.000 0.000 0.281 69 L C -0.378 176.654 176.870 0.270 0.000 1.085 69 L CA -0.277 54.690 54.840 0.212 0.000 0.813 69 L CB 1.098 43.284 42.059 0.213 0.000 1.157 69 L HN -0.050 nan 8.230 nan 0.000 0.436 70 D N 3.408 123.929 120.400 0.202 0.000 2.350 70 D HA 0.349 4.989 4.640 0.000 0.000 0.249 70 D C 1.056 177.524 176.300 0.280 0.000 1.119 70 D CA 0.541 54.638 54.000 0.162 0.000 0.886 70 D CB 1.695 42.557 40.800 0.104 0.000 1.195 70 D HN 0.762 nan 8.370 nan 0.000 0.437 71 A N 3.817 126.745 122.820 0.181 0.000 1.908 71 A HA -0.095 4.225 4.320 0.000 0.000 0.218 71 A C 2.132 179.897 177.584 0.301 0.000 1.181 71 A CA 1.956 54.149 52.037 0.261 0.000 0.627 71 A CB -1.061 17.954 19.000 0.026 0.000 0.818 71 A HN 0.706 nan 8.150 nan 0.000 0.445 72 A N -0.351 122.570 122.820 0.168 0.000 1.930 72 A HA 0.221 4.541 4.320 0.000 0.000 0.217 72 A C 2.484 180.135 177.584 0.112 0.000 1.175 72 A CA 1.908 54.015 52.037 0.118 0.000 0.627 72 A CB -0.924 18.116 19.000 0.067 0.000 0.815 72 A HN 1.035 nan 8.150 nan 0.000 0.443 73 A N -1.049 121.851 122.820 0.134 0.000 1.898 73 A HA -0.020 4.300 4.320 0.000 0.000 0.216 73 A C 2.018 179.670 177.584 0.114 0.000 1.181 73 A CA 1.560 53.659 52.037 0.102 0.000 0.620 73 A CB -0.715 18.349 19.000 0.106 0.000 0.819 73 A HN 0.682 nan 8.150 nan 0.000 0.442 74 F N 0.773 120.756 119.950 0.056 0.000 2.095 74 F HA -0.238 4.289 4.527 0.000 0.000 0.298 74 F C 2.441 178.225 175.800 -0.027 0.000 1.104 74 F CA 2.314 60.302 58.000 -0.020 0.000 1.232 74 F CB -0.639 38.339 39.000 -0.035 0.000 0.987 74 F HN 0.420 nan 8.300 nan 0.000 0.475 75 Q N 0.636 120.406 119.800 -0.051 0.000 2.045 75 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 75 Q C 2.458 178.339 176.000 -0.197 0.000 0.991 75 Q CA 2.447 58.154 55.803 -0.160 0.000 0.851 75 Q CB -0.442 28.302 28.738 0.009 0.000 0.911 75 Q HN 0.509 nan 8.270 nan 0.000 0.418 76 K N -0.846 119.487 120.400 -0.112 0.000 2.057 76 K HA -0.136 4.184 4.320 0.000 0.000 0.207 76 K C 1.975 178.477 176.600 -0.164 0.000 1.049 76 K CA 1.397 57.621 56.287 -0.106 0.000 0.931 76 K CB -0.439 32.027 32.500 -0.057 0.000 0.714 76 K HN 0.407 nan 8.250 nan 0.000 0.440 77 G N 1.377 110.057 108.800 -0.199 0.000 2.408 77 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 77 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 77 G C 1.382 176.076 174.900 -0.343 0.000 1.150 77 G CA 0.564 45.523 45.100 -0.234 0.000 0.776 77 G HN 0.270 nan 8.290 nan 0.000 0.542 78 L N 0.544 121.470 121.223 -0.495 0.000 2.017 78 L HA -0.036 4.304 4.340 0.000 0.000 0.208 78 L C 2.843 179.538 176.870 -0.290 0.000 1.073 78 L CA 2.562 57.110 54.840 -0.487 0.000 0.745 78 L CB -0.889 40.732 42.059 -0.730 0.000 0.894 78 L HN 0.430 nan 8.230 nan 0.000 0.432 79 Q N -0.672 118.992 119.800 -0.227 0.000 2.014 79 Q HA -0.284 4.056 4.340 0.000 0.000 0.207 79 Q C 2.124 178.016 176.000 -0.180 0.000 0.993 79 Q CA 2.547 58.263 55.803 -0.145 0.000 0.850 79 Q CB -0.347 28.325 28.738 -0.111 0.000 0.916 79 Q HN 0.624 nan 8.270 nan 0.000 0.417 80 A N 0.555 123.250 122.820 -0.209 0.000 1.908 80 A HA -0.144 4.176 4.320 0.000 0.000 0.218 80 A C 2.295 179.669 177.584 -0.351 0.000 1.181 80 A CA 1.871 53.772 52.037 -0.227 0.000 0.627 80 A CB -1.105 17.778 19.000 -0.196 0.000 0.818 80 A HN 0.618 nan 8.150 nan 0.000 0.445 81 A N -0.580 121.934 122.820 -0.510 0.000 1.902 81 A HA -0.010 4.310 4.320 0.000 0.000 0.217 81 A C 2.227 179.163 177.584 -1.079 0.000 1.181 81 A CA 1.809 53.245 52.037 -1.001 0.000 0.623 81 A CB -0.948 17.304 19.000 -1.248 0.000 0.818 81 A HN 0.412 nan 8.150 nan 0.000 0.443 82 V N 0.171 119.786 119.914 -0.498 0.000 2.343 82 V HA -0.279 3.841 4.120 0.000 0.000 0.247 82 V C 2.771 178.805 176.094 -0.101 0.000 1.051 82 V CA 2.142 64.379 62.300 -0.105 0.000 1.036 82 V CB -0.753 31.084 31.823 0.024 0.000 0.654 82 V HN 0.661 nan 8.190 nan 0.000 0.451 83 Q N 0.276 119.984 119.800 -0.153 0.000 2.045 83 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 83 Q C 2.323 178.260 176.000 -0.105 0.000 0.991 83 Q CA 2.687 58.424 55.803 -0.109 0.000 0.851 83 Q CB -0.297 28.372 28.738 -0.115 0.000 0.911 83 Q HN 0.730 nan 8.270 nan 0.000 0.418 84 Q N -0.430 119.252 119.800 -0.196 0.000 2.020 84 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 84 Q C 1.789 177.780 176.000 -0.015 0.000 0.982 84 Q CA 2.116 57.822 55.803 -0.161 0.000 0.838 84 Q CB -0.642 27.920 28.738 -0.293 0.000 0.899 84 Q HN 0.433 nan 8.270 nan 0.000 0.423 85 W N 0.846 122.122 121.300 -0.040 0.000 2.358 85 W HA -0.051 4.609 4.660 -0.000 0.000 0.303 85 W C 2.262 178.740 176.519 -0.068 0.000 1.208 85 W CA 1.179 58.494 57.345 -0.049 0.000 1.274 85 W CB -0.855 28.576 29.460 -0.048 0.000 1.138 85 W HN 0.303 nan 8.180 nan 0.000 0.515 86 R N 0.569 121.149 120.500 0.133 0.000 2.083 86 R HA -0.175 4.165 4.340 0.000 0.000 0.237 86 R C 2.493 178.804 176.300 0.019 0.000 1.137 86 R CA 2.414 58.535 56.100 0.035 0.000 0.951 86 R CB -0.939 29.360 30.300 -0.002 0.000 0.851 86 R HN 0.157 nan 8.270 nan 0.000 0.434 87 S N 1.034 116.744 115.700 0.018 0.000 2.399 87 S HA -0.164 4.306 4.470 0.000 0.000 0.231 87 S C 1.588 176.200 174.600 0.019 0.000 1.022 87 S CA 1.430 59.634 58.200 0.007 0.000 0.983 87 S CB -0.159 63.037 63.200 -0.006 0.000 0.803 87 S HN 0.570 nan 8.310 nan 0.000 0.480 88 E N 0.680 120.908 120.200 0.048 0.000 2.403 88 E HA 0.343 4.693 4.350 0.000 0.000 0.188 88 E C 1.030 177.648 176.600 0.030 0.000 1.056 88 E CA 0.189 56.619 56.400 0.049 0.000 0.892 88 E CB -0.675 29.076 29.700 0.084 0.000 1.049 88 E HN 0.618 nan 8.360 nan 0.000 0.465 89 G N 2.039 110.846 108.800 0.012 0.000 2.198 89 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 89 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 89 G C 0.054 174.924 174.900 -0.050 0.000 1.025 89 G CA 0.011 45.098 45.100 -0.021 0.000 0.769 89 G HN 0.139 nan 8.290 nan 0.000 0.507 90 R N -0.479 119.993 120.500 -0.047 0.000 2.679 90 R HA 0.458 4.798 4.340 0.000 0.000 0.269 90 R C 1.628 177.801 176.300 -0.211 0.000 1.076 90 R CA 0.305 56.339 56.100 -0.111 0.000 1.160 90 R CB -0.050 30.174 30.300 -0.127 0.000 1.054 90 R HN 0.174 nan 8.270 nan 0.000 0.507 91 T N 0.005 114.398 114.554 -0.270 0.000 2.852 91 T HA 0.191 4.541 4.350 0.000 0.000 0.256 91 T C 0.404 174.638 174.700 -0.778 0.000 1.038 91 T CA 1.340 63.148 62.100 -0.487 0.000 1.141 91 T CB 0.166 68.828 68.868 -0.343 0.000 0.869 91 T HN 0.726 nan 8.240 nan 0.000 0.439 92 A N -0.162 122.343 122.820 -0.525 0.000 2.566 92 A HA 0.642 4.963 4.320 0.000 0.000 0.290 92 A C -1.933 175.376 177.584 -0.458 0.000 1.071 92 A CA -0.693 50.999 52.037 -0.574 0.000 0.658 92 A CB 1.006 19.629 19.000 -0.629 0.000 1.285 92 A HN 0.044 nan 8.150 nan 0.000 0.427 93 V N -0.219 119.380 119.914 -0.524 0.000 2.540 93 V HA 0.617 4.737 4.120 0.000 0.000 0.302 93 V C -1.410 174.445 176.094 -0.398 0.000 1.035 93 V CA -0.248 61.879 62.300 -0.288 0.000 0.873 93 V CB 1.436 33.332 31.823 0.121 0.000 0.992 93 V HN 0.805 nan 8.190 nan 0.000 0.428 94 W N 4.570 125.918 121.300 0.080 0.000 2.471 94 W HA 0.725 5.385 4.660 0.000 0.000 0.318 94 W C -0.594 175.881 176.519 -0.073 0.000 1.034 94 W CA -0.499 56.847 57.345 0.001 0.000 1.224 94 W CB 1.321 30.740 29.460 -0.068 0.000 1.335 94 W HN 0.277 nan 8.180 nan 0.000 0.452 95 L N 4.326 125.593 121.223 0.073 0.000 2.280 95 L HA 0.375 4.715 4.340 0.000 0.000 0.287 95 L C -0.607 176.180 176.870 -0.139 0.000 1.023 95 L CA -0.933 53.904 54.840 -0.005 0.000 0.819 95 L CB 0.708 42.728 42.059 -0.064 0.000 1.212 95 L HN 0.464 nan 8.230 nan 0.000 0.420 96 H N 4.577 123.738 119.070 0.151 0.000 2.488 96 H HA 0.545 5.101 4.556 0.000 0.000 0.322 96 H C -0.597 174.784 175.328 0.089 0.000 1.078 96 H CA -0.250 55.879 56.048 0.135 0.000 1.260 96 H CB 1.275 31.106 29.762 0.115 0.000 1.425 96 H HN 0.389 nan 8.280 nan 0.000 0.471 97 I N 5.132 125.818 120.570 0.194 0.000 2.503 97 I HA 0.250 4.420 4.170 0.000 0.000 0.282 97 I C -2.556 173.648 176.117 0.144 0.000 1.059 97 I CA -2.305 59.079 61.300 0.140 0.000 1.081 97 I CB 2.151 40.225 38.000 0.123 0.000 1.210 97 I HN 0.370 nan 8.210 nan 0.000 0.450 98 P HA 0.122 nan 4.420 nan 0.000 0.267 98 P C 1.025 178.375 177.300 0.083 0.000 1.200 98 P CA 0.049 63.206 63.100 0.096 0.000 0.772 98 P CB 1.225 32.971 31.700 0.077 0.000 0.855 99 I N 2.337 122.947 120.570 0.068 0.000 2.208 99 I HA -0.235 3.935 4.170 0.000 0.000 0.245 99 I C 1.595 177.729 176.117 0.029 0.000 1.097 99 I CA 1.524 62.856 61.300 0.054 0.000 1.363 99 I CB -0.077 37.947 38.000 0.041 0.000 1.051 99 I HN 0.293 nan 8.210 nan 0.000 0.413 100 L N -0.066 121.168 121.223 0.019 0.000 2.549 100 L HA -0.152 4.188 4.340 0.000 0.000 0.229 100 L C 1.460 178.311 176.870 -0.031 0.000 1.158 100 L CA 0.743 55.580 54.840 -0.004 0.000 0.842 100 L CB -0.400 41.659 42.059 -0.000 0.000 0.952 100 L HN 0.367 nan 8.230 nan 0.000 0.452 101 Q N -1.283 118.511 119.800 -0.010 0.000 2.201 101 Q HA 0.117 4.457 4.340 0.000 0.000 0.236 101 Q C 1.378 177.317 176.000 -0.103 0.000 0.857 101 Q CA -0.246 55.522 55.803 -0.057 0.000 1.025 101 Q CB 0.640 29.453 28.738 0.124 0.000 1.124 101 Q HN 0.231 nan 8.270 nan 0.000 0.473 102 S N 0.781 116.437 115.700 -0.074 0.000 2.555 102 S HA -0.108 4.362 4.470 0.000 0.000 0.230 102 S C 1.697 176.229 174.600 -0.113 0.000 0.978 102 S CA 0.322 58.503 58.200 -0.032 0.000 0.934 102 S CB -0.087 63.131 63.200 0.029 0.000 0.766 102 S HN 0.511 nan 8.310 nan 0.000 0.533 103 R N 0.540 120.870 120.500 -0.283 0.000 2.211 103 R HA -0.109 4.231 4.340 0.000 0.000 0.240 103 R C 0.847 176.964 176.300 -0.305 0.000 1.144 103 R CA 1.445 57.343 56.100 -0.337 0.000 0.992 103 R CB -0.770 29.249 30.300 -0.469 0.000 0.869 103 R HN 0.344 nan 8.270 nan 0.000 0.462 104 F N 0.879 120.771 119.950 -0.097 0.000 2.780 104 F HA 0.230 4.757 4.527 0.000 0.000 0.299 104 F C 1.882 177.662 175.800 -0.033 0.000 1.146 104 F CA -0.304 57.618 58.000 -0.129 0.000 1.428 104 F CB -0.112 38.593 39.000 -0.493 0.000 1.115 104 F HN -0.080 nan 8.300 nan 0.000 0.583 105 I N -0.226 120.396 120.570 0.087 0.000 2.162 105 I HA -0.217 3.953 4.170 0.000 0.000 0.238 105 I C 2.677 178.794 176.117 -0.000 0.000 1.076 105 I CA 1.130 62.434 61.300 0.006 0.000 1.353 105 I CB -0.772 37.202 38.000 -0.042 0.000 1.063 105 I HN 0.069 nan 8.210 nan 0.000 0.408 106 A N 1.365 124.194 122.820 0.015 0.000 1.892 106 A HA -0.154 4.167 4.320 0.000 0.000 0.218 106 A C -0.001 177.613 177.584 0.049 0.000 1.188 106 A CA 2.000 54.050 52.037 0.021 0.000 0.631 106 A CB -2.034 16.981 19.000 0.024 0.000 0.822 106 A HN 0.278 nan 8.150 nan 0.000 0.447 107 P HA -0.099 nan 4.420 nan 0.000 0.217 107 P C 1.740 179.095 177.300 0.091 0.000 1.150 107 P CA 1.852 65.018 63.100 0.109 0.000 0.832 107 P CB -0.119 31.701 31.700 0.200 0.000 0.787 108 A N 0.263 123.137 122.820 0.091 0.000 1.877 108 A HA -0.127 4.193 4.320 0.000 0.000 0.216 108 A C 2.357 180.023 177.584 0.138 0.000 1.186 108 A CA 2.184 54.213 52.037 -0.014 0.000 0.620 108 A CB -1.681 17.193 19.000 -0.210 0.000 0.822 108 A HN 0.177 nan 8.150 nan 0.000 0.443 109 A N 0.435 123.304 122.820 0.081 0.000 1.917 109 A HA -0.193 4.127 4.320 0.000 0.000 0.219 109 A C 2.512 180.149 177.584 0.089 0.000 1.182 109 A CA 2.704 54.789 52.037 0.081 0.000 0.633 109 A CB -1.138 17.864 19.000 0.004 0.000 0.819 109 A HN 1.177 nan 8.150 nan 0.000 0.448 110 S N -0.359 115.385 115.700 0.073 0.000 2.442 110 S HA -0.018 4.452 4.470 0.000 0.000 0.236 110 S C 1.420 176.060 174.600 0.066 0.000 1.007 110 S CA 1.364 59.599 58.200 0.057 0.000 0.965 110 S CB -0.532 62.695 63.200 0.044 0.000 0.773 110 S HN 0.468 nan 8.310 nan 0.000 0.504 111 L N 0.676 121.968 121.223 0.114 0.000 2.628 111 L HA 0.405 4.745 4.340 0.000 0.000 0.229 111 L C 1.723 178.658 176.870 0.109 0.000 1.137 111 L CA 0.286 55.199 54.840 0.122 0.000 0.909 111 L CB -0.322 41.838 42.059 0.168 0.000 1.137 111 L HN 0.603 nan 8.230 nan 0.000 0.470 112 G N -0.632 108.226 108.800 0.096 0.000 2.179 112 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 112 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 112 G C 0.081 174.956 174.900 -0.040 0.000 0.990 112 G CA -0.659 44.441 45.100 0.000 0.000 0.646 112 G HN 0.122 nan 8.290 nan 0.000 0.517 113 F N 1.489 121.423 119.950 -0.027 0.000 2.459 113 F HA 0.532 5.059 4.527 0.000 0.000 0.346 113 F C 1.559 177.323 175.800 -0.059 0.000 1.128 113 F CA 0.221 58.197 58.000 -0.039 0.000 1.268 113 F CB 0.767 39.746 39.000 -0.035 0.000 1.161 113 F HN 0.484 nan 8.300 nan 0.000 0.583 114 C N 1.159 120.532 119.300 0.122 0.000 2.971 114 C HA 0.651 5.111 4.460 0.000 0.000 0.310 114 C C -0.514 174.542 174.990 0.110 0.000 1.285 114 C CA -1.699 57.357 59.018 0.062 0.000 1.593 114 C CB 0.544 28.332 27.740 0.080 0.000 2.076 114 C HN 0.565 nan 8.230 nan 0.000 0.472 115 F N 1.200 121.242 119.950 0.154 0.000 2.572 115 F HA 0.260 4.787 4.527 0.000 0.000 0.370 115 F C 1.545 177.470 175.800 0.208 0.000 1.103 115 F CA 0.931 59.029 58.000 0.164 0.000 1.286 115 F CB 0.189 39.247 39.000 0.097 0.000 1.105 115 F HN 0.949 nan 8.300 nan 0.000 0.583 116 H N 1.308 120.624 119.070 0.409 0.000 2.422 116 H HA 0.148 4.704 4.556 0.000 0.000 0.303 116 H C -0.397 175.141 175.328 0.351 0.000 1.033 116 H CA 0.879 57.144 56.048 0.361 0.000 1.335 116 H CB 0.369 30.400 29.762 0.449 0.000 1.458 116 H HN 0.653 nan 8.280 nan 0.000 0.556 117 H N -0.622 118.616 119.070 0.279 0.000 3.094 117 H HA 0.563 5.119 4.556 0.000 0.000 0.346 117 H C -1.922 173.491 175.328 0.142 0.000 1.238 117 H CA -0.263 55.860 56.048 0.126 0.000 1.209 117 H CB 1.526 31.393 29.762 0.175 0.000 1.911 117 H HN 0.352 nan 8.280 nan 0.000 0.540 118 A N 3.962 126.453 122.820 -0.549 0.000 2.466 118 A HA 0.550 4.870 4.320 0.000 0.000 0.284 118 A C -1.297 176.032 177.584 -0.425 0.000 1.049 118 A CA -0.490 51.351 52.037 -0.327 0.000 0.760 118 A CB 1.323 20.104 19.000 -0.366 0.000 1.274 118 A HN 0.678 nan 8.150 nan 0.000 0.412 119 E N 2.002 122.088 120.200 -0.189 0.000 2.343 119 E HA 0.601 4.951 4.350 0.000 0.000 0.278 119 E C 0.412 177.017 176.600 0.009 0.000 0.910 119 E CA 0.210 56.557 56.400 -0.090 0.000 0.757 119 E CB 1.949 31.655 29.700 0.010 0.000 1.218 119 E HN 1.245 nan 8.360 nan 0.000 0.435 120 S N 2.447 118.145 115.700 -0.003 0.000 4.155 120 S HA -0.284 4.186 4.470 0.000 0.000 0.576 120 S C 0.437 175.050 174.600 0.021 0.000 1.870 120 S CA 2.098 60.307 58.200 0.015 0.000 4.248 120 S CB -1.248 61.972 63.200 0.034 0.000 0.215 120 S HN 0.920 nan 8.310 nan 0.000 0.460 121 D N 1.522 121.945 120.400 0.039 0.000 2.462 121 D HA 0.434 5.074 4.640 0.000 0.000 0.221 121 D C 0.118 176.456 176.300 0.064 0.000 1.173 121 D CA 0.917 54.942 54.000 0.042 0.000 0.831 121 D CB 0.113 40.935 40.800 0.037 0.000 1.001 121 D HN 0.783 nan 8.370 nan 0.000 0.499 122 S N -0.934 114.816 115.700 0.083 0.000 2.588 122 S HA 0.690 5.160 4.470 0.000 0.000 0.269 122 S C -0.868 173.822 174.600 0.150 0.000 1.157 122 S CA -0.543 57.731 58.200 0.124 0.000 0.824 122 S CB 1.792 65.078 63.200 0.144 0.000 1.126 122 S HN 0.334 nan 8.310 nan 0.000 0.464 123 S N 0.327 116.149 115.700 0.203 0.000 2.595 123 S HA 0.865 5.335 4.470 0.000 0.000 0.281 123 S C -1.070 173.712 174.600 0.304 0.000 1.117 123 S CA -0.690 57.667 58.200 0.262 0.000 0.873 123 S CB 1.637 65.047 63.200 0.350 0.000 1.108 123 S HN 0.938 nan 8.310 nan 0.000 0.477 124 T N 2.185 116.958 114.554 0.365 0.000 2.861 124 T HA 0.620 4.970 4.350 0.000 0.000 0.287 124 T C -0.743 174.175 174.700 0.362 0.000 1.003 124 T CA -0.610 61.663 62.100 0.288 0.000 0.977 124 T CB 0.854 69.915 68.868 0.322 0.000 0.996 124 T HN 0.612 nan 8.240 nan 0.000 0.448 125 L N 1.521 122.890 121.223 0.244 0.000 2.319 125 L HA 0.870 5.210 4.340 0.000 0.000 0.267 125 L C 0.130 177.210 176.870 0.350 0.000 1.011 125 L CA -0.934 54.073 54.840 0.278 0.000 0.818 125 L CB 2.318 44.463 42.059 0.143 0.000 1.316 125 L HN 0.565 nan 8.230 nan 0.000 0.432 126 T N 1.350 116.092 114.554 0.314 0.000 2.900 126 T HA 0.663 5.013 4.350 0.000 0.000 0.303 126 T C -1.934 172.585 174.700 -0.302 0.000 1.142 126 T CA -0.371 61.710 62.100 -0.031 0.000 1.007 126 T CB 1.742 70.454 68.868 -0.259 0.000 1.156 126 T HN 0.368 nan 8.240 nan 0.000 0.490 127 L N 4.340 125.179 121.223 -0.639 0.000 2.491 127 L HA 0.554 4.894 4.340 0.000 0.000 0.267 127 L C -1.235 175.386 176.870 -0.414 0.000 0.971 127 L CA -0.559 53.851 54.840 -0.716 0.000 0.857 127 L CB 1.481 42.695 42.059 -1.408 0.000 1.226 127 L HN 0.796 nan 8.230 nan 0.000 0.408 128 W N 6.768 127.820 121.300 -0.413 0.000 2.304 128 W HA 0.252 4.912 4.660 0.000 0.000 0.313 128 W C -0.166 176.225 176.519 -0.215 0.000 1.323 128 W CA -0.371 56.798 57.345 -0.293 0.000 1.223 128 W CB 1.435 30.778 29.460 -0.195 0.000 1.237 128 W HN 0.646 nan 8.180 nan 0.000 0.535 129 L N 5.003 125.900 121.223 -0.545 0.000 2.515 129 L HA 0.132 4.472 4.340 0.000 0.000 0.223 129 L C 1.144 177.829 176.870 -0.309 0.000 1.079 129 L CA 0.036 54.668 54.840 -0.347 0.000 0.857 129 L CB -0.483 41.399 42.059 -0.294 0.000 1.050 129 L HN 0.130 nan 8.230 nan 0.000 0.476 130 R N 2.273 122.462 120.500 -0.518 0.000 2.343 130 R HA 0.134 4.474 4.340 0.000 0.000 0.326 130 R C 0.018 176.341 176.300 0.038 0.000 1.055 130 R CA 0.223 56.196 56.100 -0.211 0.000 0.961 130 R CB 0.058 30.248 30.300 -0.183 0.000 0.978 130 R HN 0.285 nan 8.270 nan 0.000 0.443 131 E N 0.000 120.216 120.200 0.026 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.435 56.400 0.059 0.000 0.976 131 E CB 0.000 29.714 29.700 0.023 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440