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 3fbc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 0.810 122.061 121.223 0.047 0.000 2.456 1 L HA 0.514 4.852 4.340 -0.005 0.000 0.272 1 L C 0.501 177.410 176.870 0.065 0.000 1.189 1 L CA 0.904 55.782 54.840 0.062 0.000 0.846 1 L CB 0.970 43.060 42.059 0.051 0.000 1.111 1 L HN 0.508 nan 8.230 nan 0.000 0.475 2 Q N 3.070 122.920 119.800 0.085 0.000 2.565 2 Q HA 0.582 4.919 4.340 -0.005 0.000 0.294 2 Q C -1.220 174.827 176.000 0.077 0.000 1.005 2 Q CA -1.046 54.800 55.803 0.072 0.000 0.771 2 Q CB 2.662 31.441 28.738 0.068 0.000 1.486 2 Q HN 0.489 nan 8.270 nan 0.000 0.422 3 R N 0.109 120.645 120.500 0.059 0.000 2.628 3 R HA 0.651 4.988 4.340 -0.005 0.000 0.288 3 R C -1.159 175.174 176.300 0.056 0.000 0.980 3 R CA -0.411 55.724 56.100 0.059 0.000 0.891 3 R CB 2.455 32.782 30.300 0.044 0.000 1.188 3 R HN 0.525 nan 8.270 nan 0.000 0.450 4 T N 1.825 116.417 114.554 0.064 0.000 2.896 4 T HA 0.492 4.839 4.350 -0.005 0.000 0.297 4 T C -1.688 173.088 174.700 0.127 0.000 1.108 4 T CA -0.677 61.468 62.100 0.074 0.000 1.004 4 T CB 1.401 70.275 68.868 0.011 0.000 1.159 4 T HN 0.365 nan 8.240 nan 0.000 0.499 5 L N 4.195 125.520 121.223 0.169 0.000 2.282 5 L HA 0.842 5.179 4.340 -0.005 0.000 0.288 5 L C -1.256 175.756 176.870 0.237 0.000 1.033 5 L CA -0.290 54.688 54.840 0.230 0.000 0.807 5 L CB 1.213 43.461 42.059 0.316 0.000 1.209 5 L HN 0.442 nan 8.230 nan 0.000 0.423 6 V N 6.377 126.414 119.914 0.205 0.000 2.540 6 V HA 0.466 4.583 4.120 -0.005 0.000 0.302 6 V C -0.270 175.861 176.094 0.062 0.000 1.035 6 V CA -0.559 61.853 62.300 0.187 0.000 0.873 6 V CB 1.880 33.874 31.823 0.285 0.000 0.992 6 V HN 0.619 nan 8.190 nan 0.000 0.428 7 L N 5.509 126.752 121.223 0.034 0.000 2.305 7 L HA 0.557 4.894 4.340 -0.005 0.000 0.284 7 L C -0.567 176.305 176.870 0.003 0.000 1.013 7 L CA -0.666 54.098 54.840 -0.127 0.000 0.819 7 L CB 1.705 43.557 42.059 -0.345 0.000 1.227 7 L HN 0.410 nan 8.230 nan 0.000 0.417 8 I N 3.528 124.116 120.570 0.030 0.000 2.337 8 I HA 0.211 4.378 4.170 -0.005 0.000 0.291 8 I C 0.515 176.712 176.117 0.134 0.000 1.046 8 I CA -0.231 61.113 61.300 0.074 0.000 1.324 8 I CB 0.575 38.608 38.000 0.055 0.000 1.409 8 I HN 0.608 nan 8.210 nan 0.000 0.494 9 K N 7.497 127.968 120.400 0.118 0.000 2.102 9 K HA 0.272 4.589 4.320 -0.005 0.000 0.244 9 K C -1.510 175.194 176.600 0.174 0.000 1.021 9 K CA -1.356 54.994 56.287 0.104 0.000 0.913 9 K CB 0.413 33.024 32.500 0.184 0.000 1.062 9 K HN 0.187 nan 8.250 nan 0.000 0.485 10 P HA -0.209 nan 4.420 nan 0.000 0.218 10 P C 0.513 177.911 177.300 0.163 0.000 1.148 10 P CA 1.355 64.447 63.100 -0.014 0.000 0.822 10 P CB 0.043 31.490 31.700 -0.421 0.000 0.784 11 D N -0.035 120.504 120.400 0.231 0.000 2.178 11 D HA -0.161 4.476 4.640 -0.005 0.000 0.201 11 D C 1.766 178.167 176.300 0.167 0.000 0.980 11 D CA 1.519 55.673 54.000 0.258 0.000 0.842 11 D CB -1.073 39.917 40.800 0.317 0.000 0.948 11 D HN 0.117 nan 8.370 nan 0.000 0.472 12 A N 0.302 123.203 122.820 0.136 0.000 1.908 12 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 12 A C 2.086 179.623 177.584 -0.078 0.000 1.181 12 A CA 1.271 53.295 52.037 -0.022 0.000 0.627 12 A CB -1.034 17.879 19.000 -0.146 0.000 0.818 12 A HN 0.226 nan 8.150 nan 0.000 0.445 13 F N -0.438 119.544 119.950 0.054 0.000 2.149 13 F HA -0.015 4.517 4.527 0.008 0.000 0.294 13 F C 2.315 178.145 175.800 0.049 0.000 1.095 13 F CA 1.343 59.380 58.000 0.060 0.000 1.276 13 F CB -0.605 38.440 39.000 0.076 0.000 1.023 13 F HN 0.298 nan 8.300 nan 0.000 0.480 14 E N 1.058 121.410 120.200 0.253 0.000 2.114 14 E HA -0.237 4.110 4.350 -0.005 0.000 0.199 14 E C 1.780 178.444 176.600 0.106 0.000 1.008 14 E CA 1.736 58.228 56.400 0.153 0.000 0.810 14 E CB -0.176 29.606 29.700 0.137 0.000 0.739 14 E HN 0.279 nan 8.360 nan 0.000 0.456 15 R N -0.824 119.728 120.500 0.087 0.000 2.362 15 R HA 0.257 4.594 4.340 -0.005 0.000 0.227 15 R C -0.166 176.149 176.300 0.026 0.000 0.905 15 R CA 0.647 56.778 56.100 0.051 0.000 1.067 15 R CB 0.417 30.743 30.300 0.044 0.000 1.078 15 R HN 0.002 nan 8.270 nan 0.000 0.516 16 S N 0.488 116.201 115.700 0.020 0.000 3.749 16 S HA -0.122 4.345 4.470 -0.005 0.000 0.348 16 S C 0.244 174.820 174.600 -0.039 0.000 1.045 16 S CA 0.420 58.616 58.200 -0.007 0.000 1.051 16 S CB -1.297 61.910 63.200 0.011 0.000 0.898 16 S HN 0.386 nan 8.310 nan 0.000 0.472 17 L N -0.383 120.798 121.223 -0.071 0.000 3.066 17 L HA 0.213 4.550 4.340 -0.005 0.000 0.265 17 L C 1.667 178.465 176.870 -0.120 0.000 1.232 17 L CA -0.107 54.690 54.840 -0.071 0.000 1.031 17 L CB 0.401 42.435 42.059 -0.042 0.000 1.379 17 L HN 0.289 nan 8.230 nan 0.000 0.563 18 V N 0.474 120.269 119.914 -0.199 0.000 2.270 18 V HA -0.257 3.860 4.120 -0.005 0.000 0.245 18 V C 2.691 178.713 176.094 -0.120 0.000 1.043 18 V CA 2.156 64.301 62.300 -0.258 0.000 1.014 18 V CB -0.498 31.060 31.823 -0.441 0.000 0.645 18 V HN 0.562 nan 8.190 nan 0.000 0.447 19 A N 0.177 122.948 122.820 -0.082 0.000 1.902 19 A HA -0.262 4.056 4.320 -0.005 0.000 0.217 19 A C 2.195 179.764 177.584 -0.025 0.000 1.181 19 A CA 2.069 54.084 52.037 -0.037 0.000 0.623 19 A CB -0.540 18.444 19.000 -0.027 0.000 0.818 19 A HN 0.622 nan 8.150 nan 0.000 0.443 20 E N 0.400 120.581 120.200 -0.033 0.000 2.058 20 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 20 E C 1.696 178.284 176.600 -0.020 0.000 0.997 20 E CA 1.724 58.111 56.400 -0.022 0.000 0.801 20 E CB -0.402 29.284 29.700 -0.024 0.000 0.746 20 E HN 0.638 nan 8.360 nan 0.000 0.450 21 I N -0.038 120.514 120.570 -0.029 0.000 2.113 21 I HA -0.298 3.869 4.170 -0.005 0.000 0.238 21 I C 2.613 178.726 176.117 -0.007 0.000 1.070 21 I CA 1.517 62.803 61.300 -0.023 0.000 1.332 21 I CB -0.326 37.656 38.000 -0.030 0.000 1.044 21 I HN 0.239 nan 8.210 nan 0.000 0.402 22 M N 0.309 119.919 119.600 0.017 0.000 2.149 22 M HA -0.159 4.318 4.480 -0.005 0.000 0.261 22 M C 2.333 178.663 176.300 0.050 0.000 1.064 22 M CA 2.046 57.390 55.300 0.073 0.000 1.102 22 M CB -0.910 31.752 32.600 0.103 0.000 1.369 22 M HN 0.398 nan 8.290 nan 0.000 0.408 23 G N 0.029 108.845 108.800 0.025 0.000 2.432 23 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.219 23 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.219 23 G C 1.641 176.546 174.900 0.010 0.000 1.135 23 G CA 0.561 45.673 45.100 0.020 0.000 0.767 23 G HN 0.391 nan 8.290 nan 0.000 0.550 24 R N -0.333 120.165 120.500 -0.003 0.000 2.115 24 R HA 0.104 4.441 4.340 -0.005 0.000 0.230 24 R C 2.468 178.762 176.300 -0.011 0.000 1.111 24 R CA 0.836 56.931 56.100 -0.009 0.000 0.976 24 R CB -0.238 30.052 30.300 -0.017 0.000 0.870 24 R HN 0.404 nan 8.270 nan 0.000 0.445 25 I N -0.006 120.537 120.570 -0.045 0.000 2.333 25 I HA -0.188 3.979 4.170 -0.005 0.000 0.246 25 I C 2.419 178.549 176.117 0.021 0.000 1.106 25 I CA 0.998 62.239 61.300 -0.100 0.000 1.411 25 I CB -0.246 37.498 38.000 -0.426 0.000 1.082 25 I HN 0.227 nan 8.210 nan 0.000 0.420 26 E N 1.450 121.676 120.200 0.042 0.000 2.085 26 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 26 E C 1.972 178.590 176.600 0.030 0.000 0.994 26 E CA 1.171 57.614 56.400 0.073 0.000 0.801 26 E CB 0.216 29.962 29.700 0.077 0.000 0.743 26 E HN 0.235 nan 8.360 nan 0.000 0.453 27 K N 0.506 120.915 120.400 0.015 0.000 2.283 27 K HA -0.131 4.186 4.320 -0.005 0.000 0.202 27 K C 1.750 178.332 176.600 -0.030 0.000 1.048 27 K CA 0.769 57.052 56.287 -0.007 0.000 0.948 27 K CB -0.100 32.398 32.500 -0.004 0.000 0.742 27 K HN 0.030 nan 8.250 nan 0.000 0.458 28 K N 1.275 121.666 120.400 -0.015 0.000 2.476 28 K HA 0.016 4.333 4.320 -0.005 0.000 0.196 28 K C -0.198 176.208 176.600 -0.324 0.000 1.025 28 K CA 0.101 56.340 56.287 -0.079 0.000 1.138 28 K CB -0.264 32.283 32.500 0.078 0.000 0.860 28 K HN 0.166 nan 8.250 nan 0.000 0.515 29 N N -0.319 118.246 118.700 -0.225 0.000 2.815 29 N HA -0.178 4.559 4.740 -0.005 0.000 0.248 29 N C -1.264 174.008 175.510 -0.396 0.000 1.110 29 N CA -0.108 52.781 53.050 -0.269 0.000 0.699 29 N CB -0.898 37.419 38.487 -0.283 0.000 1.040 29 N HN 0.076 nan 8.380 nan 0.000 0.555 30 F N 0.865 120.812 119.950 -0.005 0.000 2.399 30 F HA 0.460 4.982 4.527 -0.009 0.000 0.334 30 F C 0.805 176.690 175.800 0.143 0.000 1.097 30 F CA -0.363 57.659 58.000 0.037 0.000 1.076 30 F CB 0.992 39.955 39.000 -0.062 0.000 1.162 30 F HN -0.248 nan 8.300 nan 0.000 0.495 31 K N 3.640 124.264 120.400 0.373 0.000 2.182 31 K HA 0.479 4.796 4.320 -0.005 0.000 0.262 31 K C -0.450 176.291 176.600 0.236 0.000 0.957 31 K CA -0.519 55.918 56.287 0.251 0.000 0.842 31 K CB 2.122 34.700 32.500 0.130 0.000 1.099 31 K HN 0.563 nan 8.250 nan 0.000 0.438 32 I N 2.208 122.836 120.570 0.097 0.000 2.556 32 I HA -0.041 4.126 4.170 -0.005 0.000 0.284 32 I C 1.234 177.291 176.117 -0.099 0.000 1.114 32 I CA -0.091 61.127 61.300 -0.136 0.000 1.418 32 I CB 0.736 38.653 38.000 -0.138 0.000 1.394 32 I HN 0.268 nan 8.210 nan 0.000 0.552 33 V N 4.168 123.981 119.914 -0.167 0.000 3.219 33 V HA 0.115 4.232 4.120 -0.005 0.000 0.240 33 V C 0.425 176.399 176.094 -0.200 0.000 1.222 33 V CA 0.840 63.058 62.300 -0.137 0.000 1.181 33 V CB 0.985 32.743 31.823 -0.108 0.000 0.941 33 V HN 0.792 nan 8.190 nan 0.000 0.471 34 S N 0.129 115.636 115.700 -0.323 0.000 2.564 34 S HA 0.794 5.261 4.470 -0.005 0.000 0.274 34 S C -0.808 173.638 174.600 -0.257 0.000 1.124 34 S CA -0.352 57.613 58.200 -0.392 0.000 0.869 34 S CB 2.692 65.345 63.200 -0.912 0.000 1.105 34 S HN 0.264 nan 8.310 nan 0.000 0.472 35 M N 1.930 121.549 119.600 0.033 0.000 2.413 35 M HA 0.507 4.984 4.480 -0.005 0.000 0.287 35 M C -2.388 174.094 176.300 0.304 0.000 1.186 35 M CA -0.280 55.147 55.300 0.213 0.000 0.927 35 M CB 1.850 34.487 32.600 0.063 0.000 1.715 35 M HN 0.627 nan 8.290 nan 0.000 0.478 36 K N 3.065 123.653 120.400 0.313 0.000 2.482 36 K HA 0.475 4.792 4.320 -0.005 0.000 0.251 36 K C -1.916 174.711 176.600 0.045 0.000 0.936 36 K CA -0.563 55.765 56.287 0.069 0.000 0.791 36 K CB 2.607 35.043 32.500 -0.107 0.000 1.213 36 K HN 0.571 nan 8.250 nan 0.000 0.428 37 F N 2.409 122.236 119.950 -0.206 0.000 2.404 37 F HA 0.479 5.002 4.527 -0.006 0.000 0.339 37 F C -1.335 174.267 175.800 -0.329 0.000 1.105 37 F CA -0.450 57.479 58.000 -0.119 0.000 1.087 37 F CB 0.700 39.672 39.000 -0.048 0.000 1.143 37 F HN 0.458 nan 8.300 nan 0.000 0.491 38 W N 5.147 125.938 121.300 -0.849 0.000 2.499 38 W HA 0.336 4.991 4.660 -0.008 0.000 0.320 38 W C 0.745 176.664 176.519 -1.000 0.000 1.010 38 W CA -0.542 56.412 57.345 -0.652 0.000 1.267 38 W CB 1.732 30.970 29.460 -0.370 0.000 1.316 38 W HN 0.571 nan 8.180 nan 0.000 0.431 39 S N 1.130 116.494 115.700 -0.560 0.000 2.402 39 S HA -0.063 4.404 4.470 -0.005 0.000 0.229 39 S C 0.521 174.962 174.600 -0.264 0.000 1.021 39 S CA 0.680 58.619 58.200 -0.435 0.000 0.974 39 S CB 0.214 63.332 63.200 -0.137 0.000 0.800 39 S HN 0.449 nan 8.310 nan 0.000 0.484 40 K N 0.648 120.971 120.400 -0.128 0.000 2.553 40 K HA 0.593 4.910 4.320 -0.005 0.000 0.250 40 K C -1.661 174.940 176.600 0.001 0.000 0.953 40 K CA -0.528 55.706 56.287 -0.089 0.000 0.800 40 K CB 1.851 34.312 32.500 -0.065 0.000 1.243 40 K HN 0.166 nan 8.250 nan 0.000 0.435 41 A N 4.864 127.633 122.820 -0.086 0.000 2.328 41 A HA 0.451 4.768 4.320 -0.005 0.000 0.284 41 A C -2.377 175.125 177.584 -0.137 0.000 1.160 41 A CA -1.487 50.454 52.037 -0.160 0.000 0.818 41 A CB 0.006 18.832 19.000 -0.290 0.000 1.087 41 A HN 0.479 nan 8.150 nan 0.000 0.504 42 P HA 0.025 nan 4.420 nan 0.000 0.258 42 P C 0.874 178.085 177.300 -0.149 0.000 1.187 42 P CA 0.166 63.197 63.100 -0.116 0.000 0.767 42 P CB 0.364 31.993 31.700 -0.119 0.000 0.770 43 R N 4.852 125.292 120.500 -0.099 0.000 2.154 43 R HA -0.276 4.061 4.340 -0.005 0.000 0.248 43 R C 1.916 178.162 176.300 -0.091 0.000 1.155 43 R CA 1.828 57.876 56.100 -0.087 0.000 0.979 43 R CB -0.361 29.904 30.300 -0.058 0.000 0.869 43 R HN 0.531 nan 8.270 nan 0.000 0.452 44 N N 0.048 118.687 118.700 -0.102 0.000 2.013 44 N HA -0.213 4.525 4.740 -0.005 0.000 0.195 44 N C 1.558 176.958 175.510 -0.184 0.000 1.051 44 N CA 1.612 54.596 53.050 -0.109 0.000 0.851 44 N CB -0.073 38.352 38.487 -0.104 0.000 1.044 44 N HN 0.130 nan 8.380 nan 0.000 0.422 45 L N 1.778 122.809 121.223 -0.321 0.000 2.021 45 L HA -0.185 4.152 4.340 -0.005 0.000 0.215 45 L C 2.472 179.037 176.870 -0.507 0.000 1.074 45 L CA 1.140 55.625 54.840 -0.592 0.000 0.760 45 L CB -1.275 40.188 42.059 -0.994 0.000 0.889 45 L HN 0.353 nan 8.230 nan 0.000 0.433 46 I N -0.362 120.038 120.570 -0.283 0.000 2.118 46 I HA -0.298 3.869 4.170 -0.005 0.000 0.241 46 I C 2.488 178.640 176.117 0.058 0.000 1.070 46 I CA 1.386 62.656 61.300 -0.050 0.000 1.327 46 I CB -1.135 36.860 38.000 -0.010 0.000 1.034 46 I HN 0.392 nan 8.210 nan 0.000 0.405 47 E N 0.033 120.258 120.200 0.042 0.000 2.106 47 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 47 E C 2.239 178.960 176.600 0.200 0.000 0.984 47 E CA 0.768 57.289 56.400 0.202 0.000 0.806 47 E CB -0.039 29.778 29.700 0.195 0.000 0.750 47 E HN 0.523 nan 8.360 nan 0.000 0.458 48 Q N -0.346 119.471 119.800 0.029 0.000 2.061 48 Q HA -0.241 4.096 4.340 -0.005 0.000 0.204 48 Q C 2.115 178.110 176.000 -0.008 0.000 0.984 48 Q CA 1.723 57.512 55.803 -0.024 0.000 0.846 48 Q CB -0.268 28.382 28.738 -0.148 0.000 0.902 48 Q HN 0.436 nan 8.270 nan 0.000 0.421 49 H N -0.812 118.162 119.070 -0.160 0.000 2.352 49 H HA -0.154 4.399 4.556 -0.004 0.000 0.299 49 H C 0.315 175.524 175.328 -0.199 0.000 1.097 49 H CA 1.568 57.486 56.048 -0.217 0.000 1.311 49 H CB 0.080 29.697 29.762 -0.242 0.000 1.377 49 H HN 0.230 nan 8.280 nan 0.000 0.504 50 Y N 0.659 121.121 120.300 0.270 0.000 2.801 50 Y HA 0.114 4.660 4.550 -0.006 0.000 0.318 50 Y C 1.549 177.743 175.900 0.489 0.000 1.073 50 Y CA -0.532 57.795 58.100 0.379 0.000 1.360 50 Y CB 0.333 38.988 38.460 0.325 0.000 1.220 50 Y HN 0.313 nan 8.280 nan 0.000 0.536 51 K N -0.255 120.359 120.400 0.357 0.000 2.097 51 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 51 K C 0.966 177.628 176.600 0.103 0.000 1.049 51 K CA 1.914 58.316 56.287 0.192 0.000 0.933 51 K CB -0.145 32.400 32.500 0.076 0.000 0.717 51 K HN 0.388 nan 8.250 nan 0.000 0.442 52 E N 0.443 120.733 120.200 0.151 0.000 2.333 52 E HA -0.127 4.220 4.350 -0.005 0.000 0.198 52 E C 1.242 177.800 176.600 -0.070 0.000 1.007 52 E CA 0.767 57.175 56.400 0.012 0.000 0.845 52 E CB -0.066 29.623 29.700 -0.019 0.000 0.766 52 E HN 0.559 nan 8.360 nan 0.000 0.507 53 H N -0.590 118.572 119.070 0.154 0.000 2.529 53 H HA 0.124 4.678 4.556 -0.004 0.000 0.277 53 H C 1.916 177.107 175.328 -0.228 0.000 1.004 53 H CA 0.593 56.733 56.048 0.154 0.000 1.167 53 H CB 0.525 30.587 29.762 0.500 0.000 1.445 53 H HN 0.143 nan 8.280 nan 0.000 0.554 54 S N 0.716 116.062 115.700 -0.591 0.000 2.442 54 S HA -0.138 4.329 4.470 -0.005 0.000 0.236 54 S C 1.315 175.420 174.600 -0.825 0.000 1.007 54 S CA 1.000 58.252 58.200 -1.580 0.000 0.965 54 S CB -0.031 62.573 63.200 -0.994 0.000 0.773 54 S HN 0.219 nan 8.310 nan 0.000 0.504 55 E N 1.088 121.036 120.200 -0.421 0.000 2.423 55 E HA 0.290 4.637 4.350 -0.005 0.000 0.198 55 E C -0.077 176.388 176.600 -0.225 0.000 1.038 55 E CA -0.074 56.170 56.400 -0.260 0.000 1.011 55 E CB 0.186 29.776 29.700 -0.182 0.000 1.118 55 E HN 0.449 nan 8.360 nan 0.000 0.451 56 Q N -0.777 118.851 119.800 -0.286 0.000 2.248 56 Q HA 0.254 4.591 4.340 -0.005 0.000 0.263 56 Q C 1.191 176.993 176.000 -0.329 0.000 1.007 56 Q CA -0.179 55.368 55.803 -0.426 0.000 0.877 56 Q CB 1.679 29.812 28.738 -1.009 0.000 1.315 56 Q HN 0.194 nan 8.270 nan 0.000 0.454 57 S N 0.379 115.909 115.700 -0.283 0.000 2.368 57 S HA -0.209 4.259 4.470 -0.005 0.000 0.225 57 S C 1.558 176.136 174.600 -0.037 0.000 1.030 57 S CA 1.798 59.940 58.200 -0.097 0.000 0.999 57 S CB -0.628 62.566 63.200 -0.011 0.000 0.844 57 S HN 0.697 nan 8.310 nan 0.000 0.459 58 Y N -0.370 119.980 120.300 0.083 0.000 2.502 58 Y HA 0.451 4.999 4.550 -0.003 0.000 0.295 58 Y C 1.589 177.528 175.900 0.065 0.000 1.193 58 Y CA -1.433 56.694 58.100 0.046 0.000 1.295 58 Y CB -1.080 37.385 38.460 0.008 0.000 1.059 58 Y HN 0.223 nan 8.280 nan 0.000 0.514 59 F N 2.024 121.917 119.950 -0.094 0.000 2.171 59 F HA -0.201 4.324 4.527 -0.004 0.000 0.300 59 F C 1.702 177.529 175.800 0.046 0.000 1.090 59 F CA 1.791 59.789 58.000 -0.004 0.000 1.293 59 F CB -0.010 38.953 39.000 -0.061 0.000 1.013 59 F HN 0.112 nan 8.300 nan 0.000 0.486 60 N N -0.022 118.678 118.700 -0.000 0.000 2.336 60 N HA -0.118 4.619 4.740 -0.005 0.000 0.177 60 N C 1.212 176.684 175.510 -0.063 0.000 1.018 60 N CA 1.189 54.194 53.050 -0.075 0.000 0.878 60 N CB -0.469 38.035 38.487 0.028 0.000 0.997 60 N HN 0.323 nan 8.380 nan 0.000 0.433 61 D N 1.865 122.263 120.400 -0.003 0.000 2.178 61 D HA -0.093 4.544 4.640 -0.005 0.000 0.201 61 D C 2.060 178.366 176.300 0.009 0.000 0.980 61 D CA 0.194 54.201 54.000 0.013 0.000 0.842 61 D CB -0.125 40.690 40.800 0.025 0.000 0.948 61 D HN 0.187 nan 8.370 nan 0.000 0.472 62 L N 0.607 121.807 121.223 -0.038 0.000 1.955 62 L HA -0.223 4.114 4.340 -0.005 0.000 0.213 62 L C 2.359 179.189 176.870 -0.066 0.000 1.072 62 L CA 1.512 56.297 54.840 -0.091 0.000 0.755 62 L CB -0.332 41.593 42.059 -0.224 0.000 0.888 62 L HN 0.128 nan 8.230 nan 0.000 0.432 63 C N 0.080 119.253 119.300 -0.212 0.000 2.398 63 C HA -0.198 4.260 4.460 -0.005 0.000 0.276 63 C C 2.367 177.311 174.990 -0.076 0.000 1.222 63 C CA 0.800 59.712 59.018 -0.177 0.000 1.746 63 C CB -1.092 26.457 27.740 -0.318 0.000 2.039 63 C HN 0.608 nan 8.230 nan 0.000 0.470 64 D N -0.121 120.252 120.400 -0.045 0.000 2.116 64 D HA -0.165 4.472 4.640 -0.005 0.000 0.193 64 D C 1.743 178.058 176.300 0.025 0.000 0.998 64 D CA 1.409 55.405 54.000 -0.007 0.000 0.836 64 D CB -0.554 40.257 40.800 0.018 0.000 0.951 64 D HN 0.597 nan 8.370 nan 0.000 0.449 65 F N 0.809 120.717 119.950 -0.069 0.000 2.113 65 F HA -0.158 4.364 4.527 -0.009 0.000 0.297 65 F C 2.166 177.936 175.800 -0.049 0.000 1.103 65 F CA 1.057 59.025 58.000 -0.053 0.000 1.248 65 F CB -0.100 38.866 39.000 -0.057 0.000 0.999 65 F HN -0.199 nan 8.300 nan 0.000 0.475 66 M N 0.917 120.392 119.600 -0.207 0.000 2.446 66 M HA -0.057 4.420 4.480 -0.005 0.000 0.263 66 M C 1.760 177.898 176.300 -0.271 0.000 1.066 66 M CA 1.156 56.283 55.300 -0.287 0.000 1.087 66 M CB -1.342 31.240 32.600 -0.030 0.000 1.406 66 M HN 0.303 nan 8.290 nan 0.000 0.459 67 V N -2.674 117.117 119.914 -0.206 0.000 3.376 67 V HA 0.174 4.291 4.120 -0.005 0.000 0.313 67 V C 1.718 177.708 176.094 -0.172 0.000 1.393 67 V CA 0.669 62.866 62.300 -0.171 0.000 1.125 67 V CB -0.921 30.834 31.823 -0.112 0.000 1.037 67 V HN 0.410 nan 8.190 nan 0.000 0.440 68 S N -0.215 115.349 115.700 -0.227 0.000 2.527 68 S HA 0.537 5.005 4.470 -0.005 0.000 0.222 68 S C 0.909 175.408 174.600 -0.168 0.000 0.985 68 S CA 0.628 58.730 58.200 -0.164 0.000 0.921 68 S CB 0.091 63.209 63.200 -0.137 0.000 0.772 68 S HN 1.248 nan 8.310 nan 0.000 0.529 69 G N 0.421 109.083 108.800 -0.231 0.000 2.488 69 G HA2 0.545 4.502 3.960 -0.005 0.000 0.301 69 G HA3 0.545 4.502 3.960 -0.005 0.000 0.301 69 G C -3.558 171.141 174.900 -0.336 0.000 1.339 69 G CA -1.173 43.790 45.100 -0.228 0.000 0.803 69 G HN 0.078 nan 8.290 nan 0.000 0.482 70 P HA 0.483 nan 4.420 nan 0.000 0.270 70 P C -0.513 176.368 177.300 -0.699 0.000 1.223 70 P CA 0.010 62.638 63.100 -0.786 0.000 0.785 70 P CB 0.694 31.650 31.700 -1.239 0.000 0.923 71 I N -2.145 118.126 120.570 -0.498 0.000 2.913 71 I HA 0.601 4.768 4.170 -0.005 0.000 0.302 71 I C -1.359 174.792 176.117 0.057 0.000 1.246 71 I CA -0.908 60.314 61.300 -0.130 0.000 1.010 71 I CB 1.889 39.750 38.000 -0.231 0.000 1.259 71 I HN 0.090 nan 8.210 nan 0.000 0.434 72 I N 3.497 124.217 120.570 0.249 0.000 2.406 72 I HA 0.521 4.688 4.170 -0.005 0.000 0.290 72 I C -0.280 175.889 176.117 0.086 0.000 0.999 72 I CA -0.530 60.949 61.300 0.297 0.000 1.124 72 I CB 2.188 40.426 38.000 0.396 0.000 1.289 72 I HN 0.812 nan 8.210 nan 0.000 0.441 73 S N 7.190 122.949 115.700 0.099 0.000 2.462 73 S HA 0.780 5.247 4.470 -0.005 0.000 0.294 73 S C -0.642 174.102 174.600 0.241 0.000 1.144 73 S CA -0.641 57.530 58.200 -0.049 0.000 1.088 73 S CB 1.203 64.255 63.200 -0.246 0.000 1.009 73 S HN 0.454 nan 8.310 nan 0.000 0.484 74 I N 2.399 123.062 120.570 0.155 0.000 2.582 74 I HA 0.384 4.551 4.170 -0.005 0.000 0.292 74 I C -1.022 175.061 176.117 -0.057 0.000 1.066 74 I CA -1.248 60.054 61.300 0.003 0.000 1.053 74 I CB 2.371 40.231 38.000 -0.235 0.000 1.241 74 I HN 0.391 nan 8.210 nan 0.000 0.421 75 V N 6.224 125.991 119.914 -0.244 0.000 2.350 75 V HA 0.329 4.446 4.120 -0.005 0.000 0.276 75 V C -0.684 175.257 176.094 -0.255 0.000 1.028 75 V CA -0.411 61.766 62.300 -0.206 0.000 0.860 75 V CB 0.765 32.394 31.823 -0.323 0.000 0.990 75 V HN 0.439 nan 8.190 nan 0.000 0.453 76 Y N 2.807 123.095 120.300 -0.020 0.000 2.419 76 Y HA 0.596 5.142 4.550 -0.006 0.000 0.328 76 Y C 0.442 176.351 175.900 0.014 0.000 1.162 76 Y CA -0.407 57.690 58.100 -0.006 0.000 1.174 76 Y CB 1.711 40.138 38.460 -0.056 0.000 1.228 76 Y HN 0.591 nan 8.280 nan 0.000 0.473 77 E N 1.181 121.557 120.200 0.294 0.000 2.290 77 E HA 0.648 4.995 4.350 -0.005 0.000 0.274 77 E C -1.162 175.646 176.600 0.347 0.000 0.889 77 E CA -0.589 55.947 56.400 0.226 0.000 0.760 77 E CB 1.923 31.698 29.700 0.125 0.000 1.206 77 E HN 0.869 nan 8.360 nan 0.000 0.419 78 G N 1.433 110.442 108.800 0.349 0.000 2.338 78 G HA2 0.149 4.106 3.960 -0.005 0.000 0.295 78 G HA3 0.149 4.106 3.960 -0.005 0.000 0.295 78 G C -0.982 174.090 174.900 0.288 0.000 1.461 78 G CA -0.748 44.553 45.100 0.333 0.000 0.817 78 G HN 0.348 nan 8.290 nan 0.000 0.556 79 T N 1.073 115.714 114.554 0.145 0.000 2.750 79 T HA 0.272 4.619 4.350 -0.005 0.000 0.277 79 T C 0.720 175.542 174.700 0.204 0.000 0.996 79 T CA 1.987 64.158 62.100 0.118 0.000 1.195 79 T CB 0.256 69.146 68.868 0.037 0.000 0.963 79 T HN 1.102 nan 8.240 nan 0.000 0.516 80 D N 1.350 121.842 120.400 0.152 0.000 2.945 80 D HA -0.244 4.393 4.640 -0.005 0.000 0.225 80 D C 1.197 177.585 176.300 0.147 0.000 1.158 80 D CA 0.912 54.990 54.000 0.130 0.000 0.805 80 D CB -1.071 39.796 40.800 0.113 0.000 1.098 80 D HN 0.695 nan 8.370 nan 0.000 0.426 81 A N -0.094 122.821 122.820 0.159 0.000 1.908 81 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 81 A C 2.433 179.903 177.584 -0.191 0.000 1.181 81 A CA 1.544 53.533 52.037 -0.079 0.000 0.627 81 A CB -0.473 18.491 19.000 -0.059 0.000 0.818 81 A HN 0.546 nan 8.150 nan 0.000 0.445 82 I N -0.351 120.181 120.570 -0.064 0.000 2.118 82 I HA -0.271 3.896 4.170 -0.005 0.000 0.241 82 I C 2.872 178.946 176.117 -0.073 0.000 1.070 82 I CA 2.032 63.297 61.300 -0.058 0.000 1.327 82 I CB -0.482 37.514 38.000 -0.007 0.000 1.034 82 I HN 0.522 nan 8.210 nan 0.000 0.405 83 S N 0.447 116.125 115.700 -0.038 0.000 2.406 83 S HA -0.063 4.404 4.470 -0.005 0.000 0.224 83 S C 1.987 176.566 174.600 -0.035 0.000 1.030 83 S CA 0.516 58.700 58.200 -0.026 0.000 0.958 83 S CB 0.024 63.226 63.200 0.003 0.000 0.811 83 S HN 0.271 nan 8.310 nan 0.000 0.489 84 K N 0.984 121.370 120.400 -0.023 0.000 2.097 84 K HA 0.096 4.414 4.320 -0.005 0.000 0.205 84 K C 1.993 178.533 176.600 -0.101 0.000 1.050 84 K CA 1.097 57.392 56.287 0.014 0.000 0.938 84 K CB -0.437 32.196 32.500 0.223 0.000 0.718 84 K HN 0.473 nan 8.250 nan 0.000 0.442 85 I N 0.845 121.241 120.570 -0.290 0.000 2.439 85 I HA -0.188 3.979 4.170 -0.005 0.000 0.251 85 I C 2.606 178.617 176.117 -0.177 0.000 1.139 85 I CA 0.597 61.701 61.300 -0.327 0.000 1.438 85 I CB -0.121 37.590 38.000 -0.481 0.000 1.085 85 I HN 0.104 nan 8.210 nan 0.000 0.427 86 R N 1.104 121.524 120.500 -0.134 0.000 2.091 86 R HA -0.128 4.209 4.340 -0.005 0.000 0.238 86 R C 2.296 178.559 176.300 -0.063 0.000 1.136 86 R CA 1.470 57.515 56.100 -0.092 0.000 0.959 86 R CB -0.303 29.957 30.300 -0.067 0.000 0.856 86 R HN 0.396 nan 8.270 nan 0.000 0.437 87 R N -0.171 120.300 120.500 -0.047 0.000 2.115 87 R HA -0.046 4.291 4.340 -0.005 0.000 0.226 87 R C 2.167 178.451 176.300 -0.026 0.000 1.100 87 R CA 0.482 56.567 56.100 -0.025 0.000 0.980 87 R CB -0.231 30.065 30.300 -0.007 0.000 0.875 87 R HN 0.033 nan 8.270 nan 0.000 0.445 88 L N 1.614 122.814 121.223 -0.039 0.000 2.042 88 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 88 L C 2.618 179.462 176.870 -0.044 0.000 1.076 88 L CA 1.799 56.616 54.840 -0.039 0.000 0.749 88 L CB -0.925 41.098 42.059 -0.060 0.000 0.893 88 L HN 0.241 nan 8.230 nan 0.000 0.432 89 Q N -0.707 119.058 119.800 -0.058 0.000 2.084 89 Q HA -0.021 4.316 4.340 -0.005 0.000 0.202 89 Q C 1.337 177.319 176.000 -0.031 0.000 0.978 89 Q CA 1.139 56.914 55.803 -0.047 0.000 0.844 89 Q CB -0.132 28.569 28.738 -0.061 0.000 0.898 89 Q HN 0.487 nan 8.270 nan 0.000 0.426 90 G N 1.279 110.061 108.800 -0.029 0.000 2.578 90 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.275 90 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.275 90 G C -0.379 174.512 174.900 -0.016 0.000 1.271 90 G CA 0.262 45.351 45.100 -0.019 0.000 0.941 90 G HN 0.862 nan 8.290 nan 0.000 0.564 91 N N -1.722 116.970 118.700 -0.013 0.000 2.774 91 N HA 0.562 5.299 4.740 -0.005 0.000 0.264 91 N C 1.060 176.561 175.510 -0.015 0.000 1.415 91 N CA -0.344 52.697 53.050 -0.014 0.000 0.815 91 N CB 0.703 39.183 38.487 -0.012 0.000 1.514 91 N HN 1.301 nan 8.380 nan 0.000 0.523 92 I N -2.392 118.167 120.570 -0.019 0.000 3.334 92 I HA 0.093 4.260 4.170 -0.005 0.000 0.282 92 I C 0.224 176.332 176.117 -0.015 0.000 1.313 92 I CA 0.815 62.103 61.300 -0.019 0.000 1.396 92 I CB -0.375 37.609 38.000 -0.026 0.000 1.054 92 I HN 0.387 nan 8.210 nan 0.000 0.495 93 L N 0.674 121.890 121.223 -0.013 0.000 2.554 93 L HA 0.205 4.542 4.340 -0.005 0.000 0.225 93 L C 0.205 177.070 176.870 -0.008 0.000 1.104 93 L CA 0.279 55.112 54.840 -0.010 0.000 0.866 93 L CB 0.122 42.175 42.059 -0.009 0.000 1.047 93 L HN 0.197 nan 8.230 nan 0.000 0.468 94 T N 0.893 115.442 114.554 -0.008 0.000 2.893 94 T HA 0.355 4.702 4.350 -0.005 0.000 0.324 94 T C -2.489 172.207 174.700 -0.007 0.000 1.082 94 T CA -1.458 60.638 62.100 -0.007 0.000 0.983 94 T CB 1.299 70.164 68.868 -0.006 0.000 1.005 94 T HN -0.204 nan 8.240 nan 0.000 0.475 95 P HA 0.362 nan 4.420 nan 0.000 0.269 95 P C 1.170 178.467 177.300 -0.006 0.000 1.209 95 P CA 0.733 63.829 63.100 -0.006 0.000 0.776 95 P CB 0.538 32.234 31.700 -0.005 0.000 0.876 96 G N 0.629 109.425 108.800 -0.006 0.000 2.278 96 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.210 96 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.210 96 G C 0.361 175.257 174.900 -0.007 0.000 1.000 96 G CA 0.252 45.349 45.100 -0.005 0.000 0.635 96 G HN 0.829 nan 8.290 nan 0.000 0.495 97 T N -0.957 113.591 114.554 -0.009 0.000 2.897 97 T HA 0.736 5.083 4.350 -0.005 0.000 0.278 97 T C 1.688 176.380 174.700 -0.013 0.000 0.981 97 T CA -0.092 62.001 62.100 -0.012 0.000 0.973 97 T CB 1.659 70.519 68.868 -0.014 0.000 1.092 97 T HN 0.179 nan 8.240 nan 0.000 0.543 98 I N 0.291 120.851 120.570 -0.017 0.000 2.142 98 I HA -0.111 4.056 4.170 -0.005 0.000 0.240 98 I C 3.139 179.249 176.117 -0.012 0.000 1.078 98 I CA 1.316 62.606 61.300 -0.016 0.000 1.343 98 I CB -0.325 37.663 38.000 -0.020 0.000 1.046 98 I HN 0.636 nan 8.210 nan 0.000 0.405 99 R N 0.485 120.978 120.500 -0.012 0.000 2.092 99 R HA -0.076 4.261 4.340 -0.005 0.000 0.231 99 R C 2.431 178.723 176.300 -0.012 0.000 1.119 99 R CA 1.289 57.383 56.100 -0.011 0.000 0.970 99 R CB -0.729 29.564 30.300 -0.012 0.000 0.864 99 R HN 0.470 nan 8.270 nan 0.000 0.440 100 G N 1.028 109.821 108.800 -0.012 0.000 2.442 100 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.219 100 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.219 100 G C 0.833 175.727 174.900 -0.009 0.000 1.141 100 G CA 1.189 46.283 45.100 -0.011 0.000 0.763 100 G HN 0.257 nan 8.290 nan 0.000 0.554 101 D N -0.414 119.981 120.400 -0.009 0.000 2.324 101 D HA 0.123 4.760 4.640 -0.005 0.000 0.212 101 D C 2.363 178.659 176.300 -0.007 0.000 0.984 101 D CA 0.365 54.360 54.000 -0.008 0.000 0.885 101 D CB 0.305 41.101 40.800 -0.007 0.000 0.996 101 D HN 0.370 nan 8.370 nan 0.000 0.505 102 L N -0.477 120.742 121.223 -0.007 0.000 2.749 102 L HA 0.423 4.760 4.340 -0.005 0.000 0.242 102 L C 0.755 177.624 176.870 -0.003 0.000 1.103 102 L CA -0.145 54.692 54.840 -0.005 0.000 0.906 102 L CB 0.586 42.642 42.059 -0.005 0.000 1.228 102 L HN -0.176 nan 8.230 nan 0.000 0.517 103 A N 0.093 122.909 122.820 -0.007 0.000 2.330 103 A HA 0.635 4.952 4.320 -0.005 0.000 0.329 103 A C -0.061 177.513 177.584 -0.018 0.000 1.135 103 A CA -0.242 51.788 52.037 -0.010 0.000 0.817 103 A CB 1.190 20.183 19.000 -0.012 0.000 1.269 103 A HN 0.080 nan 8.150 nan 0.000 0.469 104 N N -0.358 118.326 118.700 -0.026 0.000 2.193 104 N HA 0.157 4.894 4.740 -0.005 0.000 0.236 104 N C -1.588 173.896 175.510 -0.043 0.000 1.347 104 N CA 0.017 53.049 53.050 -0.029 0.000 0.812 104 N CB 0.549 39.023 38.487 -0.021 0.000 1.297 104 N HN 0.710 nan 8.380 nan 0.000 0.499 105 D N -0.564 119.799 120.400 -0.062 0.000 2.934 105 D HA 0.280 4.918 4.640 -0.005 0.000 0.230 105 D C 1.742 177.974 176.300 -0.113 0.000 1.204 105 D CA -0.591 53.355 54.000 -0.089 0.000 0.873 105 D CB 1.507 42.238 40.800 -0.114 0.000 1.645 105 D HN 0.056 nan 8.370 nan 0.000 0.502 106 I N 0.611 121.111 120.570 -0.117 0.000 2.248 106 I HA -0.035 4.132 4.170 -0.005 0.000 0.248 106 I C 1.552 177.549 176.117 -0.199 0.000 1.107 106 I CA 1.579 62.796 61.300 -0.138 0.000 1.373 106 I CB -0.449 37.471 38.000 -0.134 0.000 1.055 106 I HN 0.384 nan 8.210 nan 0.000 0.418 107 G N 0.748 109.397 108.800 -0.252 0.000 2.645 107 G HA2 0.080 4.037 3.960 -0.005 0.000 0.207 107 G HA3 0.080 4.037 3.960 -0.005 0.000 0.207 107 G C 0.680 175.265 174.900 -0.525 0.000 1.145 107 G CA -0.247 44.627 45.100 -0.377 0.000 0.831 107 G HN 0.414 nan 8.290 nan 0.000 0.563 108 E N 2.124 122.025 120.200 -0.498 0.000 1.856 108 E HA 0.107 4.454 4.350 -0.005 0.000 0.263 108 E C -0.291 176.229 176.600 -0.133 0.000 1.137 108 E CA -0.255 55.872 56.400 -0.454 0.000 1.007 108 E CB 0.166 29.680 29.700 -0.310 0.000 1.117 108 E HN 0.530 nan 8.360 nan 0.000 0.438 109 N N 3.207 121.878 118.700 -0.049 0.000 2.351 109 N HA 0.093 4.830 4.740 -0.005 0.000 0.254 109 N C 0.691 176.237 175.510 0.060 0.000 1.241 109 N CA -0.375 52.675 53.050 -0.000 0.000 0.883 109 N CB 0.076 38.545 38.487 -0.029 0.000 1.202 109 N HN 0.431 nan 8.380 nan 0.000 0.512 110 L N -1.709 119.586 121.223 0.119 0.000 3.737 110 L HA -0.265 4.072 4.340 -0.005 0.000 0.370 110 L C 0.024 176.951 176.870 0.096 0.000 0.709 110 L CA 1.731 56.632 54.840 0.102 0.000 2.983 110 L CB -1.028 41.060 42.059 0.047 0.000 0.704 110 L HN 0.448 nan 8.230 nan 0.000 0.728 111 I N -1.225 119.401 120.570 0.094 0.000 2.692 111 I HA 0.395 4.562 4.170 -0.005 0.000 0.293 111 I C -0.682 175.516 176.117 0.134 0.000 1.200 111 I CA -0.651 60.703 61.300 0.091 0.000 1.036 111 I CB 1.933 39.958 38.000 0.041 0.000 1.258 111 I HN 0.158 nan 8.210 nan 0.000 0.421 112 H N 6.422 125.530 119.070 0.064 0.000 2.463 112 H HA 0.848 5.401 4.556 -0.005 0.000 0.332 112 H C -1.115 174.259 175.328 0.077 0.000 1.127 112 H CA -0.134 55.976 56.048 0.103 0.000 1.238 112 H CB 1.720 31.569 29.762 0.145 0.000 1.478 112 H HN 0.710 nan 8.280 nan 0.000 0.499 113 A N 3.337 125.806 122.820 -0.586 0.000 2.449 113 A HA 0.461 4.778 4.320 -0.005 0.000 0.302 113 A C -0.574 176.700 177.584 -0.517 0.000 1.048 113 A CA -0.816 51.004 52.037 -0.362 0.000 0.708 113 A CB 1.368 20.258 19.000 -0.185 0.000 1.274 113 A HN 0.737 nan 8.150 nan 0.000 0.410 114 S N 1.009 116.629 115.700 -0.134 0.000 2.552 114 S HA 0.109 4.576 4.470 -0.005 0.000 0.289 114 S C 0.865 175.440 174.600 -0.042 0.000 1.304 114 S CA 0.736 58.943 58.200 0.010 0.000 1.063 114 S CB 0.446 63.700 63.200 0.091 0.000 0.848 114 S HN 0.814 nan 8.310 nan 0.000 0.499 115 D N 0.624 121.026 120.400 0.003 0.000 2.354 115 D HA 0.058 4.695 4.640 -0.005 0.000 0.209 115 D C 0.526 176.836 176.300 0.017 0.000 1.015 115 D CA 0.152 54.154 54.000 0.004 0.000 0.867 115 D CB 0.073 40.892 40.800 0.030 0.000 0.933 115 D HN 0.415 nan 8.370 nan 0.000 0.520 116 S N -1.487 114.230 115.700 0.029 0.000 2.643 116 S HA 0.260 4.727 4.470 -0.005 0.000 0.270 116 S C 0.544 175.164 174.600 0.034 0.000 1.166 116 S CA -0.858 57.358 58.200 0.027 0.000 0.815 116 S CB 1.202 64.419 63.200 0.028 0.000 1.139 116 S HN -0.053 nan 8.310 nan 0.000 0.472 117 E N 0.657 120.876 120.200 0.031 0.000 2.110 117 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 117 E C 0.598 177.221 176.600 0.039 0.000 0.988 117 E CA 1.494 57.916 56.400 0.035 0.000 0.804 117 E CB -0.360 29.358 29.700 0.030 0.000 0.745 117 E HN 0.612 nan 8.360 nan 0.000 0.458 118 D N 0.817 121.238 120.400 0.034 0.000 2.097 118 D HA -0.092 4.545 4.640 -0.005 0.000 0.195 118 D C 2.115 178.439 176.300 0.039 0.000 0.989 118 D CA 1.219 55.239 54.000 0.032 0.000 0.827 118 D CB -0.185 40.630 40.800 0.025 0.000 0.966 118 D HN -0.018 nan 8.370 nan 0.000 0.456 119 S N 0.200 115.927 115.700 0.046 0.000 2.382 119 S HA -0.113 4.354 4.470 -0.005 0.000 0.228 119 S C 1.994 176.643 174.600 0.081 0.000 1.027 119 S CA 1.010 59.245 58.200 0.057 0.000 0.991 119 S CB -0.237 63.007 63.200 0.073 0.000 0.823 119 S HN 0.364 nan 8.310 nan 0.000 0.469 120 A N 1.585 124.456 122.820 0.085 0.000 1.832 120 A HA -0.023 4.294 4.320 -0.005 0.000 0.214 120 A C 2.323 179.972 177.584 0.108 0.000 1.200 120 A CA 1.520 53.621 52.037 0.107 0.000 0.610 120 A CB -1.244 17.806 19.000 0.084 0.000 0.842 120 A HN 0.284 nan 8.150 nan 0.000 0.444 121 V N 1.035 120.997 119.914 0.080 0.000 2.363 121 V HA -0.325 3.792 4.120 -0.005 0.000 0.254 121 V C 2.424 178.565 176.094 0.078 0.000 1.074 121 V CA 2.668 65.012 62.300 0.074 0.000 1.069 121 V CB -0.796 31.058 31.823 0.052 0.000 0.659 121 V HN 0.693 nan 8.190 nan 0.000 0.455 122 D N -0.636 119.804 120.400 0.067 0.000 2.120 122 D HA -0.118 4.519 4.640 -0.005 0.000 0.202 122 D C 2.227 178.566 176.300 0.065 0.000 0.972 122 D CA 1.383 55.412 54.000 0.047 0.000 0.837 122 D CB 0.044 40.859 40.800 0.024 0.000 0.989 122 D HN 0.564 nan 8.370 nan 0.000 0.469 123 E N -0.052 120.212 120.200 0.107 0.000 2.046 123 E HA -0.061 4.286 4.350 -0.005 0.000 0.190 123 E C 2.425 179.228 176.600 0.338 0.000 0.982 123 E CA 0.411 56.930 56.400 0.200 0.000 0.800 123 E CB 0.040 29.883 29.700 0.239 0.000 0.756 123 E HN 0.315 nan 8.360 nan 0.000 0.449 124 I N 0.952 121.705 120.570 0.306 0.000 2.185 124 I HA -0.344 3.823 4.170 -0.005 0.000 0.246 124 I C 2.343 178.670 176.117 0.350 0.000 1.088 124 I CA 0.930 62.454 61.300 0.375 0.000 1.347 124 I CB -0.262 37.883 38.000 0.241 0.000 1.041 124 I HN 0.052 nan 8.210 nan 0.000 0.415 125 S N 0.763 116.582 115.700 0.199 0.000 2.368 125 S HA -0.121 4.346 4.470 -0.005 0.000 0.225 125 S C 1.959 176.595 174.600 0.058 0.000 1.030 125 S CA 1.223 59.499 58.200 0.128 0.000 0.999 125 S CB -0.263 62.976 63.200 0.066 0.000 0.844 125 S HN 0.333 nan 8.310 nan 0.000 0.459 126 I N -0.347 120.205 120.570 -0.030 0.000 2.118 126 I HA -0.253 3.914 4.170 -0.005 0.000 0.241 126 I C 2.027 177.919 176.117 -0.374 0.000 1.070 126 I CA 1.653 62.781 61.300 -0.287 0.000 1.327 126 I CB -0.462 37.242 38.000 -0.493 0.000 1.034 126 I HN 0.407 nan 8.210 nan 0.000 0.405 127 W N -0.484 120.788 121.300 -0.046 0.000 2.863 127 W HA 0.068 4.729 4.660 0.001 0.000 0.258 127 W C 0.586 176.789 176.519 -0.527 0.000 1.298 127 W CA -0.136 57.056 57.345 -0.255 0.000 1.451 127 W CB 0.025 29.319 29.460 -0.276 0.000 1.107 127 W HN -0.089 nan 8.180 nan 0.000 0.641 128 F N 0.677 120.792 119.950 0.274 0.000 2.564 128 F HA 0.289 4.811 4.527 -0.007 0.000 0.329 128 F C -1.464 174.404 175.800 0.113 0.000 1.458 128 F CA -2.395 55.721 58.000 0.193 0.000 1.117 128 F CB 0.162 39.265 39.000 0.172 0.000 1.383 128 F HN -0.288 nan 8.300 nan 0.000 0.571 129 P HA -0.244 nan 4.420 nan 0.000 0.217 129 P C 0.722 178.090 177.300 0.113 0.000 1.158 129 P CA 1.458 64.618 63.100 0.101 0.000 0.887 129 P CB 0.072 31.803 31.700 0.052 0.000 0.792 130 E N 0.000 120.279 120.200 0.132 0.000 2.725 130 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 130 E CA 0.000 56.468 56.400 0.114 0.000 0.976 130 E CB 0.000 29.775 29.700 0.125 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440