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 3lyx_1_A DATA FIRST_RESID 4 DATA SEQUENCE DILKQRAKAF DYVFDAIVVT DLQGFIIDWN KGSETLYGYS KEQAIGQPVN DATA SEQUENCE MLHVPGDTEH ITSEVISAVE NQGKWTGEIR MLHKDGHIGW IESMCVPIYG DATA SEQUENCE ENYQMVGALG INRDITKR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.309 176.300 0.015 0.000 2.045 4 D CA 0.000 54.008 54.000 0.013 0.000 0.868 4 D CB 0.000 40.807 40.800 0.011 0.000 0.688 5 I N 1.066 121.644 120.570 0.015 0.000 2.163 5 I HA -0.154 4.009 4.170 -0.013 0.000 0.243 5 I C 2.332 178.460 176.117 0.020 0.000 1.085 5 I CA 1.012 62.322 61.300 0.017 0.000 1.347 5 I CB -0.169 37.841 38.000 0.016 0.000 1.044 5 I HN 0.280 nan 8.210 nan 0.000 0.408 6 L N 0.972 122.206 121.223 0.018 0.000 2.056 6 L HA -0.212 4.120 4.340 -0.013 0.000 0.207 6 L C 2.455 179.335 176.870 0.017 0.000 1.078 6 L CA 1.852 56.702 54.840 0.017 0.000 0.749 6 L CB -0.651 41.415 42.059 0.012 0.000 0.901 6 L HN 0.076 nan 8.230 nan 0.000 0.433 7 K N -1.248 119.163 120.400 0.017 0.000 2.032 7 K HA -0.219 4.093 4.320 -0.013 0.000 0.209 7 K C 2.059 178.679 176.600 0.034 0.000 1.048 7 K CA 1.597 57.897 56.287 0.021 0.000 0.927 7 K CB -0.004 32.508 32.500 0.020 0.000 0.712 7 K HN 0.360 nan 8.250 nan 0.000 0.441 8 Q N 0.274 120.093 119.800 0.032 0.000 2.119 8 Q HA -0.131 4.201 4.340 -0.013 0.000 0.201 8 Q C 2.104 178.135 176.000 0.052 0.000 0.972 8 Q CA 1.338 57.163 55.803 0.038 0.000 0.847 8 Q CB -0.229 28.523 28.738 0.024 0.000 0.903 8 Q HN 0.335 nan 8.270 nan 0.000 0.433 9 R N 0.393 120.921 120.500 0.047 0.000 2.096 9 R HA -0.035 4.297 4.340 -0.013 0.000 0.235 9 R C 2.195 178.544 176.300 0.082 0.000 1.127 9 R CA 1.206 57.341 56.100 0.059 0.000 0.968 9 R CB -0.309 30.019 30.300 0.047 0.000 0.861 9 R HN 0.242 nan 8.270 nan 0.000 0.440 10 A N 1.016 123.872 122.820 0.060 0.000 2.014 10 A HA -0.149 4.163 4.320 -0.013 0.000 0.218 10 A C 1.970 179.629 177.584 0.126 0.000 1.163 10 A CA 1.066 53.133 52.037 0.050 0.000 0.652 10 A CB -0.257 18.733 19.000 -0.017 0.000 0.808 10 A HN 0.191 nan 8.150 nan 0.000 0.449 11 K N -0.017 120.468 120.400 0.142 0.000 2.148 11 K HA -0.043 4.269 4.320 -0.013 0.000 0.204 11 K C 1.955 178.762 176.600 0.345 0.000 1.050 11 K CA 0.999 57.419 56.287 0.222 0.000 0.942 11 K CB -0.290 32.312 32.500 0.169 0.000 0.724 11 K HN 0.363 nan 8.250 nan 0.000 0.446 12 A N 0.750 123.730 122.820 0.266 0.000 2.131 12 A HA -0.164 4.148 4.320 -0.013 0.000 0.220 12 A C 1.720 179.495 177.584 0.318 0.000 1.158 12 A CA 0.876 53.083 52.037 0.284 0.000 0.665 12 A CB -0.755 18.347 19.000 0.170 0.000 0.795 12 A HN 0.475 nan 8.150 nan 0.000 0.460 13 F N 1.291 121.315 119.950 0.123 0.000 2.032 13 F HA -0.239 4.278 4.527 -0.016 0.000 0.297 13 F C 1.185 176.994 175.800 0.015 0.000 1.125 13 F CA 2.481 60.515 58.000 0.057 0.000 1.202 13 F CB -0.123 38.901 39.000 0.040 0.000 0.958 13 F HN 0.253 nan 8.300 nan 0.000 0.491 14 D N -1.790 118.646 120.400 0.060 0.000 2.352 14 D HA -0.012 4.620 4.640 -0.013 0.000 0.236 14 D C 0.671 176.739 176.300 -0.387 0.000 1.148 14 D CA 0.473 54.344 54.000 -0.214 0.000 0.844 14 D CB -0.211 40.464 40.800 -0.209 0.000 0.933 14 D HN 0.393 nan 8.370 nan 0.000 0.507 15 Y N -0.691 119.620 120.300 0.018 0.000 2.512 15 Y HA 0.044 4.588 4.550 -0.010 0.000 0.268 15 Y C 1.164 177.081 175.900 0.029 0.000 1.102 15 Y CA -0.373 57.745 58.100 0.029 0.000 1.261 15 Y CB 0.259 38.745 38.460 0.043 0.000 1.250 15 Y HN -0.198 nan 8.280 nan 0.000 0.506 16 V N -1.271 118.728 119.914 0.141 0.000 3.096 16 V HA -0.012 4.100 4.120 -0.013 0.000 0.306 16 V C 1.072 177.235 176.094 0.114 0.000 1.088 16 V CA -0.456 61.909 62.300 0.109 0.000 1.129 16 V CB 0.578 32.434 31.823 0.054 0.000 1.014 16 V HN 0.233 nan 8.190 nan 0.000 0.486 17 F N 0.589 120.520 119.950 -0.032 0.000 2.367 17 F HA 0.224 4.743 4.527 -0.013 0.000 0.298 17 F C 1.141 176.891 175.800 -0.083 0.000 1.094 17 F CA 0.061 58.030 58.000 -0.051 0.000 1.409 17 F CB -0.276 38.706 39.000 -0.029 0.000 1.064 17 F HN 0.658 nan 8.300 nan 0.000 0.528 18 D N 1.119 121.450 120.400 -0.115 0.000 2.443 18 D HA 0.259 4.891 4.640 -0.013 0.000 0.239 18 D C -0.034 176.091 176.300 -0.292 0.000 1.136 18 D CA 0.500 54.362 54.000 -0.230 0.000 0.879 18 D CB 0.873 41.612 40.800 -0.102 0.000 1.195 18 D HN 0.235 nan 8.370 nan 0.000 0.443 19 A N 3.703 126.325 122.820 -0.330 0.000 2.310 19 A HA 0.350 4.662 4.320 -0.013 0.000 0.300 19 A C -0.235 177.188 177.584 -0.268 0.000 1.269 19 A CA -0.565 51.259 52.037 -0.355 0.000 0.909 19 A CB 0.017 18.792 19.000 -0.375 0.000 1.144 19 A HN 0.408 nan 8.150 nan 0.000 0.540 20 I N 3.841 124.197 120.570 -0.358 0.000 2.336 20 I HA 0.318 4.480 4.170 -0.013 0.000 0.292 20 I C -0.395 175.613 176.117 -0.182 0.000 0.991 20 I CA -0.387 60.778 61.300 -0.225 0.000 1.227 20 I CB 1.155 39.003 38.000 -0.253 0.000 1.366 20 I HN 0.265 nan 8.210 nan 0.000 0.466 21 V N 7.297 127.198 119.914 -0.022 0.000 2.407 21 V HA 0.392 4.504 4.120 -0.013 0.000 0.291 21 V C 0.020 176.192 176.094 0.129 0.000 1.018 21 V CA -0.725 61.622 62.300 0.079 0.000 0.842 21 V CB 2.228 34.098 31.823 0.077 0.000 0.996 21 V HN 0.420 nan 8.190 nan 0.000 0.426 22 V N 4.576 124.599 119.914 0.182 0.000 2.394 22 V HA 0.700 4.812 4.120 -0.013 0.000 0.282 22 V C 0.450 176.601 176.094 0.095 0.000 1.031 22 V CA -0.212 62.165 62.300 0.130 0.000 0.881 22 V CB 1.803 33.709 31.823 0.138 0.000 0.982 22 V HN 1.034 nan 8.190 nan 0.000 0.451 23 T N 0.195 114.778 114.554 0.048 0.000 2.916 23 T HA 0.648 4.990 4.350 -0.013 0.000 0.292 23 T C -0.752 173.953 174.700 0.009 0.000 1.064 23 T CA -0.862 61.253 62.100 0.026 0.000 1.011 23 T CB 2.243 71.104 68.868 -0.013 0.000 1.152 23 T HN 0.694 nan 8.240 nan 0.000 0.510 24 D N 0.684 121.096 120.400 0.019 0.000 2.529 24 D HA 0.258 4.891 4.640 -0.013 0.000 0.273 24 D C 1.399 177.689 176.300 -0.016 0.000 1.197 24 D CA -1.115 52.893 54.000 0.013 0.000 1.070 24 D CB 0.508 41.340 40.800 0.053 0.000 1.134 24 D HN 0.487 nan 8.370 nan 0.000 0.590 25 L N -0.842 120.372 121.223 -0.014 0.000 2.191 25 L HA -0.169 4.163 4.340 -0.013 0.000 0.212 25 L C 1.922 178.761 176.870 -0.051 0.000 1.103 25 L CA 1.058 55.879 54.840 -0.032 0.000 0.769 25 L CB -0.396 41.653 42.059 -0.017 0.000 0.908 25 L HN 0.285 nan 8.230 nan 0.000 0.438 26 Q N -0.084 119.697 119.800 -0.032 0.000 2.415 26 Q HA 0.096 4.428 4.340 -0.013 0.000 0.206 26 Q C 1.572 177.393 176.000 -0.298 0.000 0.946 26 Q CA 0.777 56.522 55.803 -0.097 0.000 0.951 26 Q CB 0.140 28.912 28.738 0.058 0.000 1.026 26 Q HN 0.538 nan 8.270 nan 0.000 0.510 27 G N 0.584 109.258 108.800 -0.210 0.000 2.162 27 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.260 27 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.260 27 G C -0.241 174.475 174.900 -0.306 0.000 0.976 27 G CA -0.116 44.822 45.100 -0.270 0.000 0.655 27 G HN 0.275 nan 8.290 nan 0.000 0.533 28 F N 0.753 120.654 119.950 -0.081 0.000 2.410 28 F HA 0.544 5.064 4.527 -0.013 0.000 0.348 28 F C 1.386 177.139 175.800 -0.078 0.000 1.106 28 F CA -1.304 56.641 58.000 -0.093 0.000 1.163 28 F CB 0.757 39.707 39.000 -0.083 0.000 1.129 28 F HN 0.007 nan 8.300 nan 0.000 0.516 29 I N 5.753 126.393 120.570 0.117 0.000 2.662 29 I HA -0.056 4.106 4.170 -0.013 0.000 0.285 29 I C 1.280 177.436 176.117 0.064 0.000 1.161 29 I CA 0.614 61.951 61.300 0.062 0.000 1.415 29 I CB 0.355 38.348 38.000 -0.011 0.000 1.385 29 I HN 0.643 nan 8.210 nan 0.000 0.552 30 I N 0.813 121.432 120.570 0.081 0.000 4.181 30 I HA 0.438 4.600 4.170 -0.013 0.000 0.331 30 I C 0.054 176.226 176.117 0.090 0.000 1.312 30 I CA 0.163 61.499 61.300 0.060 0.000 1.146 30 I CB 0.521 38.547 38.000 0.043 0.000 1.074 30 I HN 0.383 nan 8.210 nan 0.000 0.402 31 D N 0.023 120.523 120.400 0.167 0.000 2.661 31 D HA 0.342 4.974 4.640 -0.013 0.000 0.228 31 D C -2.460 174.109 176.300 0.448 0.000 1.210 31 D CA -0.184 53.971 54.000 0.258 0.000 0.826 31 D CB 2.948 43.859 40.800 0.185 0.000 1.542 31 D HN 0.214 nan 8.370 nan 0.000 0.447 32 W N 4.221 125.667 121.300 0.244 0.000 3.439 32 W HA 0.270 4.933 4.660 0.006 0.000 0.323 32 W C -1.388 175.203 176.519 0.121 0.000 1.174 32 W CA -0.590 56.842 57.345 0.145 0.000 1.224 32 W CB 1.528 31.028 29.460 0.066 0.000 1.348 32 W HN 0.461 nan 8.180 nan 0.000 0.498 33 N N 3.207 121.661 118.700 -0.410 0.000 2.518 33 N HA 0.326 5.058 4.740 -0.013 0.000 0.284 33 N C 0.454 175.714 175.510 -0.417 0.000 1.230 33 N CA -0.313 52.376 53.050 -0.602 0.000 0.941 33 N CB 1.138 38.779 38.487 -1.411 0.000 1.219 33 N HN 0.473 nan 8.380 nan 0.000 0.560 34 K N -0.630 119.602 120.400 -0.280 0.000 2.147 34 K HA -0.041 4.271 4.320 -0.013 0.000 0.205 34 K C 1.734 178.219 176.600 -0.192 0.000 1.049 34 K CA 1.429 57.623 56.287 -0.156 0.000 0.936 34 K CB -0.500 31.929 32.500 -0.119 0.000 0.722 34 K HN 0.749 nan 8.250 nan 0.000 0.446 35 G N 0.588 109.215 108.800 -0.288 0.000 2.422 35 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.218 35 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.218 35 G C 1.505 176.187 174.900 -0.363 0.000 1.146 35 G CA 0.744 45.672 45.100 -0.285 0.000 0.769 35 G HN 0.176 nan 8.290 nan 0.000 0.547 36 S N -0.117 115.258 115.700 -0.542 0.000 2.406 36 S HA -0.046 4.416 4.470 -0.013 0.000 0.228 36 S C 2.063 176.502 174.600 -0.268 0.000 1.020 36 S CA 1.148 58.927 58.200 -0.703 0.000 0.965 36 S CB -0.087 62.082 63.200 -1.718 0.000 0.798 36 S HN 0.630 nan 8.310 nan 0.000 0.488 37 E N 0.619 120.767 120.200 -0.087 0.000 2.110 37 E HA -0.135 4.207 4.350 -0.013 0.000 0.193 37 E C 1.655 178.359 176.600 0.173 0.000 0.988 37 E CA 1.380 57.970 56.400 0.317 0.000 0.804 37 E CB 0.001 29.864 29.700 0.271 0.000 0.745 37 E HN 0.421 nan 8.360 nan 0.000 0.458 38 T N 1.120 115.699 114.554 0.042 0.000 2.770 38 T HA -0.117 4.225 4.350 -0.013 0.000 0.263 38 T C 1.738 176.461 174.700 0.038 0.000 1.039 38 T CA 0.902 63.033 62.100 0.051 0.000 1.142 38 T CB -0.199 68.685 68.868 0.028 0.000 0.868 38 T HN 0.103 nan 8.240 nan 0.000 0.435 39 L N 0.166 121.312 121.223 -0.129 0.000 2.027 39 L HA 0.009 4.341 4.340 -0.013 0.000 0.206 39 L C 1.815 178.583 176.870 -0.170 0.000 1.074 39 L CA 1.809 56.486 54.840 -0.272 0.000 0.745 39 L CB -0.601 41.069 42.059 -0.647 0.000 0.898 39 L HN 0.269 nan 8.230 nan 0.000 0.433 40 Y N -0.925 119.440 120.300 0.109 0.000 2.509 40 Y HA 0.397 4.939 4.550 -0.014 0.000 0.270 40 Y C 2.047 177.685 175.900 -0.437 0.000 1.103 40 Y CA 0.397 58.533 58.100 0.061 0.000 1.278 40 Y CB -0.065 38.651 38.460 0.427 0.000 1.087 40 Y HN 0.257 nan 8.280 nan 0.000 0.542 41 G N -1.149 107.643 108.800 -0.013 0.000 2.284 41 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.230 41 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.230 41 G C -0.082 174.757 174.900 -0.102 0.000 1.021 41 G CA -0.224 44.758 45.100 -0.197 0.000 0.619 41 G HN 0.256 nan 8.290 nan 0.000 0.510 42 Y N 2.879 123.247 120.300 0.114 0.000 2.425 42 Y HA 0.446 4.978 4.550 -0.029 0.000 0.331 42 Y C 1.453 177.397 175.900 0.073 0.000 1.157 42 Y CA 0.195 58.279 58.100 -0.027 0.000 1.372 42 Y CB 0.858 39.114 38.460 -0.340 0.000 1.253 42 Y HN 0.434 nan 8.280 nan 0.000 0.536 43 S N 2.339 118.107 115.700 0.114 0.000 2.614 43 S HA 0.153 4.615 4.470 -0.013 0.000 0.265 43 S C 1.299 175.867 174.600 -0.055 0.000 1.303 43 S CA -0.704 57.564 58.200 0.113 0.000 1.000 43 S CB 1.265 64.500 63.200 0.058 0.000 0.935 43 S HN 0.853 nan 8.310 nan 0.000 0.551 44 K N 0.646 121.100 120.400 0.089 0.000 2.044 44 K HA -0.200 4.112 4.320 -0.013 0.000 0.210 44 K C 1.598 178.125 176.600 -0.121 0.000 1.049 44 K CA 2.033 58.341 56.287 0.035 0.000 0.927 44 K CB -0.388 32.235 32.500 0.205 0.000 0.713 44 K HN 0.697 nan 8.250 nan 0.000 0.443 45 E N 0.636 120.800 120.200 -0.059 0.000 2.204 45 E HA -0.174 4.168 4.350 -0.013 0.000 0.195 45 E C 1.998 178.521 176.600 -0.128 0.000 0.990 45 E CA 1.346 57.702 56.400 -0.073 0.000 0.821 45 E CB 0.026 29.706 29.700 -0.034 0.000 0.750 45 E HN 0.459 nan 8.360 nan 0.000 0.477 46 Q N -0.585 119.119 119.800 -0.160 0.000 2.163 46 Q HA 0.136 4.468 4.340 -0.013 0.000 0.198 46 Q C 2.145 177.935 176.000 -0.350 0.000 0.954 46 Q CA 1.047 56.747 55.803 -0.171 0.000 0.851 46 Q CB -0.010 28.704 28.738 -0.040 0.000 0.928 46 Q HN 0.290 nan 8.270 nan 0.000 0.459 47 A N 1.036 123.489 122.820 -0.610 0.000 1.897 47 A HA -0.042 4.270 4.320 -0.013 0.000 0.215 47 A C 1.009 178.279 177.584 -0.523 0.000 1.181 47 A CA 0.333 51.826 52.037 -0.907 0.000 0.620 47 A CB -0.219 17.627 19.000 -1.924 0.000 0.821 47 A HN 0.185 nan 8.150 nan 0.000 0.443 48 I N 0.207 120.568 120.570 -0.347 0.000 2.752 48 I HA 0.221 4.383 4.170 -0.013 0.000 0.289 48 I C 1.652 177.668 176.117 -0.169 0.000 1.197 48 I CA 1.718 62.914 61.300 -0.174 0.000 1.432 48 I CB -0.705 37.237 38.000 -0.097 0.000 1.359 48 I HN 0.589 nan 8.210 nan 0.000 0.571 49 G N 5.176 113.896 108.800 -0.133 0.000 2.217 49 G HA2 -0.188 3.764 3.960 -0.013 0.000 0.246 49 G HA3 -0.188 3.764 3.960 -0.013 0.000 0.246 49 G C 0.326 175.134 174.900 -0.153 0.000 0.990 49 G CA -0.412 44.570 45.100 -0.195 0.000 0.627 49 G HN 0.532 nan 8.290 nan 0.000 0.522 50 Q N 1.380 121.124 119.800 -0.094 0.000 2.230 50 Q HA 0.451 4.783 4.340 -0.013 0.000 0.248 50 Q C -2.327 173.735 176.000 0.104 0.000 0.915 50 Q CA -2.028 53.749 55.803 -0.043 0.000 0.900 50 Q CB 1.389 29.970 28.738 -0.260 0.000 1.229 50 Q HN 0.354 nan 8.270 nan 0.000 0.439 51 P HA -0.047 nan 4.420 nan 0.000 0.267 51 P C 0.792 177.944 177.300 -0.248 0.000 1.205 51 P CA 0.076 63.079 63.100 -0.162 0.000 0.765 51 P CB 0.963 32.529 31.700 -0.223 0.000 0.828 52 V N 3.977 123.728 119.914 -0.272 0.000 2.490 52 V HA -0.234 3.878 4.120 -0.013 0.000 0.250 52 V C 2.212 178.019 176.094 -0.478 0.000 1.061 52 V CA 2.326 64.447 62.300 -0.300 0.000 1.064 52 V CB -1.197 30.497 31.823 -0.214 0.000 0.670 52 V HN 0.654 nan 8.190 nan 0.000 0.461 53 N N 0.652 119.042 118.700 -0.517 0.000 2.519 53 N HA -0.262 4.470 4.740 -0.013 0.000 0.186 53 N C 1.860 177.047 175.510 -0.538 0.000 1.062 53 N CA 1.810 54.408 53.050 -0.753 0.000 0.910 53 N CB -0.651 37.619 38.487 -0.362 0.000 0.958 53 N HN 0.687 nan 8.380 nan 0.000 0.445 54 M N 0.516 119.886 119.600 -0.384 0.000 2.346 54 M HA -0.052 4.420 4.480 -0.013 0.000 0.263 54 M C 1.203 177.357 176.300 -0.243 0.000 1.064 54 M CA 1.198 56.332 55.300 -0.276 0.000 1.083 54 M CB -0.032 32.380 32.600 -0.314 0.000 1.399 54 M HN 0.095 nan 8.290 nan 0.000 0.435 55 L N -0.566 120.452 121.223 -0.341 0.000 2.554 55 L HA 0.048 4.380 4.340 -0.013 0.000 0.226 55 L C 0.569 177.443 176.870 0.008 0.000 1.137 55 L CA -0.045 54.677 54.840 -0.196 0.000 0.863 55 L CB -0.759 41.092 42.059 -0.347 0.000 0.985 55 L HN 0.386 nan 8.230 nan 0.000 0.451 56 H N -1.399 117.633 119.070 -0.065 0.000 2.495 56 H HA 0.254 4.804 4.556 -0.011 0.000 0.350 56 H C -0.246 175.043 175.328 -0.064 0.000 1.202 56 H CA -1.264 54.746 56.048 -0.063 0.000 1.322 56 H CB 1.704 31.414 29.762 -0.087 0.000 1.544 56 H HN -0.259 nan 8.280 nan 0.000 0.565 57 V N 3.575 123.521 119.914 0.053 0.000 2.470 57 V HA -0.035 4.077 4.120 -0.013 0.000 0.276 57 V C -1.380 174.712 176.094 -0.003 0.000 1.040 57 V CA -1.110 61.181 62.300 -0.016 0.000 1.008 57 V CB 1.122 32.895 31.823 -0.083 0.000 0.990 57 V HN 0.742 nan 8.190 nan 0.000 0.477 58 P HA -0.208 nan 4.420 nan 0.000 0.220 58 P C 1.580 178.853 177.300 -0.045 0.000 1.155 58 P CA 1.789 64.879 63.100 -0.016 0.000 0.880 58 P CB 0.146 31.832 31.700 -0.022 0.000 0.790 59 G N -1.002 107.763 108.800 -0.059 0.000 2.470 59 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.220 59 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.220 59 G C 1.041 175.856 174.900 -0.142 0.000 1.121 59 G CA 0.796 45.842 45.100 -0.091 0.000 0.766 59 G HN 0.232 nan 8.290 nan 0.000 0.553 60 D N -0.071 120.253 120.400 -0.127 0.000 2.327 60 D HA 0.008 4.640 4.640 -0.013 0.000 0.205 60 D C 2.575 178.758 176.300 -0.195 0.000 0.989 60 D CA 0.665 54.565 54.000 -0.167 0.000 0.873 60 D CB -0.376 40.321 40.800 -0.172 0.000 0.955 60 D HN 0.121 nan 8.370 nan 0.000 0.515 61 T N 1.342 115.825 114.554 -0.118 0.000 2.620 61 T HA -0.267 4.075 4.350 -0.013 0.000 0.267 61 T C 1.783 176.440 174.700 -0.072 0.000 1.044 61 T CA 1.850 63.935 62.100 -0.025 0.000 1.161 61 T CB -0.220 68.702 68.868 0.090 0.000 0.862 61 T HN 0.330 nan 8.240 nan 0.000 0.438 62 E N 0.155 120.293 120.200 -0.103 0.000 2.038 62 E HA -0.216 4.126 4.350 -0.013 0.000 0.195 62 E C 2.007 178.640 176.600 0.055 0.000 1.000 62 E CA 1.531 57.901 56.400 -0.050 0.000 0.803 62 E CB -0.157 29.497 29.700 -0.077 0.000 0.750 62 E HN 0.767 nan 8.360 nan 0.000 0.448 63 H N -0.573 118.457 119.070 -0.067 0.000 2.428 63 H HA -0.053 4.496 4.556 -0.012 0.000 0.296 63 H C 2.130 177.397 175.328 -0.102 0.000 1.062 63 H CA 0.537 56.549 56.048 -0.061 0.000 1.350 63 H CB 0.271 30.015 29.762 -0.031 0.000 1.403 63 H HN 0.219 nan 8.280 nan 0.000 0.533 64 I N 0.878 121.414 120.570 -0.057 0.000 2.202 64 I HA -0.203 3.959 4.170 -0.013 0.000 0.242 64 I C 2.275 178.217 176.117 -0.291 0.000 1.091 64 I CA 1.301 62.465 61.300 -0.226 0.000 1.368 64 I CB -1.178 36.546 38.000 -0.461 0.000 1.058 64 I HN 0.247 nan 8.210 nan 0.000 0.410 65 T N 1.281 115.720 114.554 -0.191 0.000 2.720 65 T HA -0.143 4.199 4.350 -0.013 0.000 0.268 65 T C 2.061 176.673 174.700 -0.147 0.000 1.037 65 T CA 2.038 64.042 62.100 -0.160 0.000 1.144 65 T CB -0.337 68.484 68.868 -0.079 0.000 0.864 65 T HN 0.538 nan 8.240 nan 0.000 0.444 66 S N 1.265 116.915 115.700 -0.083 0.000 2.402 66 S HA -0.068 4.394 4.470 -0.013 0.000 0.229 66 S C 1.981 176.539 174.600 -0.069 0.000 1.021 66 S CA 1.085 59.251 58.200 -0.057 0.000 0.974 66 S CB -0.355 62.835 63.200 -0.016 0.000 0.800 66 S HN 0.616 nan 8.310 nan 0.000 0.484 67 E N 0.862 121.010 120.200 -0.087 0.000 2.106 67 E HA -0.083 4.259 4.350 -0.013 0.000 0.192 67 E C 1.857 178.369 176.600 -0.147 0.000 0.984 67 E CA 1.129 57.504 56.400 -0.043 0.000 0.806 67 E CB -0.080 29.646 29.700 0.043 0.000 0.750 67 E HN 0.448 nan 8.360 nan 0.000 0.458 68 V N 1.274 120.900 119.914 -0.479 0.000 2.323 68 V HA -0.243 3.869 4.120 -0.013 0.000 0.244 68 V C 2.359 178.336 176.094 -0.196 0.000 1.041 68 V CA 1.480 63.388 62.300 -0.654 0.000 1.025 68 V CB -0.354 30.962 31.823 -0.846 0.000 0.656 68 V HN 0.333 nan 8.190 nan 0.000 0.451 69 I N 0.060 120.538 120.570 -0.153 0.000 2.264 69 I HA -0.259 3.903 4.170 -0.013 0.000 0.248 69 I C 2.706 178.816 176.117 -0.012 0.000 1.111 69 I CA 1.828 63.087 61.300 -0.069 0.000 1.382 69 I CB -0.419 37.541 38.000 -0.066 0.000 1.060 69 I HN 0.341 nan 8.210 nan 0.000 0.418 70 S N 0.532 116.232 115.700 -0.000 0.000 2.345 70 S HA -0.149 4.313 4.470 -0.013 0.000 0.220 70 S C 2.246 176.894 174.600 0.079 0.000 1.031 70 S CA 1.383 59.606 58.200 0.038 0.000 0.996 70 S CB -0.207 63.017 63.200 0.040 0.000 0.882 70 S HN 0.458 nan 8.310 nan 0.000 0.445 71 A N 0.880 123.779 122.820 0.132 0.000 1.877 71 A HA -0.018 4.294 4.320 -0.013 0.000 0.216 71 A C 2.346 180.023 177.584 0.155 0.000 1.186 71 A CA 1.864 54.013 52.037 0.186 0.000 0.620 71 A CB -1.120 18.093 19.000 0.355 0.000 0.822 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 V N -0.059 119.938 119.914 0.139 0.000 2.343 72 V HA -0.254 3.858 4.120 -0.013 0.000 0.247 72 V C 2.367 178.517 176.094 0.094 0.000 1.051 72 V CA 2.313 64.676 62.300 0.104 0.000 1.036 72 V CB -0.738 31.117 31.823 0.053 0.000 0.654 72 V HN 0.638 nan 8.190 nan 0.000 0.451 73 E N -0.228 120.019 120.200 0.079 0.000 2.216 73 E HA -0.109 4.233 4.350 -0.013 0.000 0.192 73 E C 1.819 178.477 176.600 0.097 0.000 0.988 73 E CA 1.155 57.607 56.400 0.086 0.000 0.834 73 E CB 0.014 29.749 29.700 0.059 0.000 0.772 73 E HN 0.721 nan 8.360 nan 0.000 0.479 74 N N -0.521 118.234 118.700 0.091 0.000 2.482 74 N HA -0.029 4.704 4.740 -0.013 0.000 0.179 74 N C 1.279 176.844 175.510 0.091 0.000 1.039 74 N CA 0.332 53.432 53.050 0.084 0.000 0.884 74 N CB 0.384 38.912 38.487 0.068 0.000 1.113 74 N HN -0.103 nan 8.380 nan 0.000 0.440 75 Q N -0.737 119.123 119.800 0.100 0.000 2.352 75 Q HA 0.359 4.691 4.340 -0.013 0.000 0.212 75 Q C 0.860 176.929 176.000 0.115 0.000 0.888 75 Q CA 0.468 56.328 55.803 0.095 0.000 0.934 75 Q CB 0.945 29.733 28.738 0.084 0.000 1.093 75 Q HN 0.336 nan 8.270 nan 0.000 0.523 76 G N 0.570 109.452 108.800 0.136 0.000 2.179 76 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.260 76 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.260 76 G C 0.156 175.132 174.900 0.127 0.000 0.977 76 G CA 0.542 45.738 45.100 0.160 0.000 0.641 76 G HN 0.209 nan 8.290 nan 0.000 0.533 77 K N -1.217 119.257 120.400 0.124 0.000 2.569 77 K HA 0.415 4.728 4.320 -0.013 0.000 0.259 77 K C -1.943 174.758 176.600 0.169 0.000 0.932 77 K CA -0.910 55.452 56.287 0.125 0.000 0.833 77 K CB 1.234 33.781 32.500 0.078 0.000 1.340 77 K HN 0.248 nan 8.250 nan 0.000 0.429 78 W N 3.647 124.959 121.300 0.020 0.000 2.666 78 W HA 0.555 5.207 4.660 -0.013 0.000 0.334 78 W C -1.130 175.403 176.519 0.024 0.000 1.051 78 W CA -0.202 57.156 57.345 0.021 0.000 1.224 78 W CB 1.598 31.069 29.460 0.018 0.000 1.405 78 W HN 0.574 nan 8.180 nan 0.000 0.513 79 T N 2.722 116.574 114.554 -1.169 0.000 2.933 79 T HA 0.884 5.226 4.350 -0.013 0.000 0.305 79 T C -0.535 173.320 174.700 -1.408 0.000 1.092 79 T CA -0.312 61.112 62.100 -1.127 0.000 1.008 79 T CB 1.416 69.998 68.868 -0.476 0.000 1.102 79 T HN 1.253 nan 8.240 nan 0.000 0.469 80 G N 0.944 109.075 108.800 -1.115 0.000 2.451 80 G HA2 0.539 4.491 3.960 -0.013 0.000 0.292 80 G HA3 0.539 4.491 3.960 -0.013 0.000 0.292 80 G C -2.045 172.776 174.900 -0.132 0.000 1.427 80 G CA -0.941 43.854 45.100 -0.507 0.000 0.792 80 G HN 0.791 nan 8.290 nan 0.000 0.498 81 E N 0.674 120.917 120.200 0.071 0.000 2.114 81 E HA 0.461 4.803 4.350 -0.013 0.000 0.266 81 E C 0.036 176.872 176.600 0.394 0.000 0.896 81 E CA -0.686 55.841 56.400 0.212 0.000 0.750 81 E CB 1.875 31.669 29.700 0.156 0.000 1.121 81 E HN 0.555 nan 8.360 nan 0.000 0.413 82 I N -1.030 119.761 120.570 0.368 0.000 3.108 82 I HA 0.544 4.706 4.170 -0.013 0.000 0.312 82 I C -0.279 175.795 176.117 -0.071 0.000 1.095 82 I CA -1.381 60.044 61.300 0.208 0.000 1.000 82 I CB 1.352 39.444 38.000 0.153 0.000 1.229 82 I HN 0.351 nan 8.210 nan 0.000 0.454 83 R N 2.535 122.733 120.500 -0.503 0.000 2.615 83 R HA 0.678 5.010 4.340 -0.013 0.000 0.270 83 R C -0.250 175.906 176.300 -0.241 0.000 1.081 83 R CA -0.510 55.152 56.100 -0.730 0.000 1.154 83 R CB 1.047 30.837 30.300 -0.850 0.000 1.063 83 R HN 0.812 nan 8.270 nan 0.000 0.519 84 M N 0.402 119.901 119.600 -0.168 0.000 2.518 84 M HA 0.459 4.931 4.480 -0.013 0.000 0.300 84 M C -1.483 174.822 176.300 0.009 0.000 1.175 84 M CA -1.184 54.142 55.300 0.043 0.000 0.890 84 M CB 1.916 34.605 32.600 0.149 0.000 1.710 84 M HN 0.332 nan 8.290 nan 0.000 0.453 85 L N 2.622 123.899 121.223 0.090 0.000 2.298 85 L HA 0.527 4.859 4.340 -0.013 0.000 0.284 85 L C -0.691 176.249 176.870 0.117 0.000 1.013 85 L CA 0.063 54.934 54.840 0.051 0.000 0.824 85 L CB 0.727 42.816 42.059 0.051 0.000 1.221 85 L HN 0.891 nan 8.230 nan 0.000 0.418 86 H N 2.167 121.157 119.070 -0.133 0.000 2.671 86 H HA 0.149 4.699 4.556 -0.011 0.000 0.372 86 H C 1.043 176.323 175.328 -0.081 0.000 1.227 86 H CA 0.647 56.613 56.048 -0.137 0.000 1.426 86 H CB 1.147 30.595 29.762 -0.522 0.000 1.480 86 H HN 0.713 nan 8.280 nan 0.000 0.611 87 K N 1.133 121.118 120.400 -0.692 0.000 2.097 87 K HA -0.148 4.164 4.320 -0.013 0.000 0.206 87 K C 1.103 177.589 176.600 -0.189 0.000 1.049 87 K CA 2.148 57.976 56.287 -0.764 0.000 0.933 87 K CB -0.253 31.463 32.500 -1.306 0.000 0.717 87 K HN 0.823 nan 8.250 nan 0.000 0.442 88 D N -2.137 118.368 120.400 0.175 0.000 2.347 88 D HA 0.084 4.716 4.640 -0.013 0.000 0.213 88 D C 1.205 177.594 176.300 0.148 0.000 0.985 88 D CA 0.859 54.971 54.000 0.188 0.000 0.879 88 D CB 0.219 41.179 40.800 0.267 0.000 0.919 88 D HN 0.369 nan 8.370 nan 0.000 0.526 89 G N -0.186 108.700 108.800 0.144 0.000 2.255 89 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.196 89 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.196 89 G C 0.258 175.223 174.900 0.109 0.000 0.998 89 G CA 0.020 45.179 45.100 0.099 0.000 0.656 89 G HN 0.770 nan 8.290 nan 0.000 0.490 90 H N 0.610 119.723 119.070 0.072 0.000 2.607 90 H HA 0.691 5.238 4.556 -0.015 0.000 0.367 90 H C -0.221 175.139 175.328 0.053 0.000 1.181 90 H CA -0.209 55.859 56.048 0.034 0.000 1.402 90 H CB 1.218 30.968 29.762 -0.020 0.000 1.474 90 H HN 0.147 nan 8.280 nan 0.000 0.596 91 I N 1.044 121.652 120.570 0.064 0.000 2.498 91 I HA 0.480 4.642 4.170 -0.013 0.000 0.301 91 I C 0.886 177.018 176.117 0.025 0.000 0.984 91 I CA -0.043 61.236 61.300 -0.036 0.000 1.204 91 I CB 1.998 39.970 38.000 -0.046 0.000 1.362 91 I HN 0.862 nan 8.210 nan 0.000 0.471 92 G N 2.845 111.601 108.800 -0.074 0.000 2.727 92 G HA2 0.607 4.559 3.960 -0.013 0.000 0.289 92 G HA3 0.607 4.559 3.960 -0.013 0.000 0.289 92 G C -2.417 172.411 174.900 -0.121 0.000 1.418 92 G CA -0.566 44.551 45.100 0.027 0.000 0.818 92 G HN 0.426 nan 8.290 nan 0.000 0.486 93 W N 0.047 121.377 121.300 0.051 0.000 2.736 93 W HA 0.728 5.382 4.660 -0.010 0.000 0.335 93 W C 0.219 176.755 176.519 0.029 0.000 1.059 93 W CA -0.612 56.761 57.345 0.046 0.000 1.226 93 W CB 1.927 31.410 29.460 0.038 0.000 1.416 93 W HN 0.568 nan 8.180 nan 0.000 0.505 94 I N -1.319 119.416 120.570 0.275 0.000 2.969 94 I HA 0.590 4.752 4.170 -0.013 0.000 0.307 94 I C -1.013 175.204 176.117 0.166 0.000 1.149 94 I CA -1.393 60.001 61.300 0.156 0.000 1.008 94 I CB 2.422 40.470 38.000 0.081 0.000 1.232 94 I HN 0.322 nan 8.210 nan 0.000 0.435 95 E N 2.310 122.562 120.200 0.087 0.000 2.134 95 E HA 0.481 4.823 4.350 -0.013 0.000 0.278 95 E C -1.245 175.378 176.600 0.039 0.000 0.959 95 E CA -0.366 56.060 56.400 0.045 0.000 0.783 95 E CB 1.512 31.217 29.700 0.007 0.000 1.095 95 E HN 0.650 nan 8.360 nan 0.000 0.399 96 S N 4.316 120.033 115.700 0.029 0.000 2.568 96 S HA 0.689 5.151 4.470 -0.013 0.000 0.293 96 S C -0.980 173.590 174.600 -0.049 0.000 1.089 96 S CA -0.777 57.487 58.200 0.107 0.000 0.945 96 S CB 1.135 64.564 63.200 0.382 0.000 1.077 96 S HN 0.641 nan 8.310 nan 0.000 0.485 97 M N 3.639 123.302 119.600 0.105 0.000 2.433 97 M HA 0.642 5.114 4.480 -0.013 0.000 0.290 97 M C -2.003 174.457 176.300 0.267 0.000 1.173 97 M CA -0.499 54.848 55.300 0.078 0.000 0.905 97 M CB 1.863 34.468 32.600 0.009 0.000 1.692 97 M HN 0.753 nan 8.290 nan 0.000 0.462 98 C N 4.501 124.009 119.300 0.347 0.000 2.431 98 C HA 0.863 5.315 4.460 -0.013 0.000 0.321 98 C C -1.374 173.715 174.990 0.165 0.000 1.202 98 C CA -0.237 58.946 59.018 0.275 0.000 1.398 98 C CB 1.155 29.095 27.740 0.334 0.000 2.047 98 C HN 0.743 nan 8.230 nan 0.000 0.465 99 V N 8.436 128.396 119.914 0.077 0.000 2.604 99 V HA 0.590 4.702 4.120 -0.013 0.000 0.305 99 V C -2.041 174.007 176.094 -0.077 0.000 1.043 99 V CA -1.258 61.053 62.300 0.018 0.000 0.888 99 V CB 2.269 34.104 31.823 0.019 0.000 0.995 99 V HN 0.810 nan 8.190 nan 0.000 0.429 100 P HA 0.376 nan 4.420 nan 0.000 0.275 100 P C -0.877 176.070 177.300 -0.588 0.000 1.228 100 P CA -0.114 62.754 63.100 -0.387 0.000 0.786 100 P CB 1.310 32.716 31.700 -0.491 0.000 0.927 101 I N 2.856 123.129 120.570 -0.494 0.000 2.377 101 I HA 0.292 4.454 4.170 -0.013 0.000 0.293 101 I C -0.039 175.788 176.117 -0.484 0.000 0.987 101 I CA -0.869 60.199 61.300 -0.387 0.000 1.185 101 I CB 0.796 38.696 38.000 -0.167 0.000 1.341 101 I HN 0.276 nan 8.210 nan 0.000 0.455 102 Y N 3.237 123.463 120.300 -0.124 0.000 2.457 102 Y HA 0.563 5.106 4.550 -0.012 0.000 0.333 102 Y C 0.946 176.804 175.900 -0.071 0.000 1.119 102 Y CA -0.545 57.463 58.100 -0.153 0.000 1.143 102 Y CB 1.584 39.863 38.460 -0.302 0.000 1.230 102 Y HN 0.614 nan 8.280 nan 0.000 0.469 103 G N 0.896 109.776 108.800 0.133 0.000 2.548 103 G HA2 0.310 4.262 3.960 -0.013 0.000 0.221 103 G HA3 0.310 4.262 3.960 -0.013 0.000 0.221 103 G C -0.755 174.196 174.900 0.086 0.000 1.796 103 G CA -0.099 45.050 45.100 0.081 0.000 0.889 103 G HN 0.522 nan 8.290 nan 0.000 0.599 104 E N -0.881 119.365 120.200 0.077 0.000 2.312 104 E HA 0.440 4.782 4.350 -0.013 0.000 0.267 104 E C -0.454 176.192 176.600 0.076 0.000 0.894 104 E CA -0.959 55.482 56.400 0.069 0.000 0.773 104 E CB 1.605 31.335 29.700 0.049 0.000 1.241 104 E HN 0.355 nan 8.360 nan 0.000 0.432 105 N N 1.528 120.273 118.700 0.075 0.000 2.714 105 N HA -0.294 4.438 4.740 -0.013 0.000 0.252 105 N C -1.089 174.497 175.510 0.127 0.000 1.014 105 N CA 0.552 53.646 53.050 0.074 0.000 0.735 105 N CB -1.206 37.310 38.487 0.048 0.000 0.924 105 N HN 0.722 nan 8.380 nan 0.000 0.540 106 Y N -2.319 117.921 120.300 -0.099 0.000 3.305 106 Y HA -0.292 4.250 4.550 -0.012 0.000 0.212 106 Y C -0.187 175.683 175.900 -0.050 0.000 1.248 106 Y CA 1.150 59.102 58.100 -0.247 0.000 1.359 106 Y CB -1.188 37.062 38.460 -0.351 0.000 1.407 106 Y HN 0.397 nan 8.280 nan 0.000 0.572 107 Q N 0.892 120.756 119.800 0.106 0.000 2.331 107 Q HA 0.283 4.615 4.340 -0.013 0.000 0.257 107 Q C 0.473 176.588 176.000 0.193 0.000 0.957 107 Q CA -0.474 55.410 55.803 0.134 0.000 0.923 107 Q CB 1.372 30.163 28.738 0.087 0.000 1.212 107 Q HN 0.527 nan 8.270 nan 0.000 0.443 108 M N 3.367 123.080 119.600 0.188 0.000 2.269 108 M HA -0.016 4.456 4.480 -0.013 0.000 0.350 108 M C -0.008 176.286 176.300 -0.011 0.000 1.429 108 M CA 0.285 55.601 55.300 0.028 0.000 1.063 108 M CB 0.428 33.014 32.600 -0.025 0.000 1.841 108 M HN 0.386 nan 8.290 nan 0.000 0.455 109 V N 3.968 123.851 119.914 -0.052 0.000 3.605 109 V HA 0.460 4.573 4.120 -0.013 0.000 0.284 109 V C 0.708 176.774 176.094 -0.046 0.000 1.386 109 V CA 0.536 62.818 62.300 -0.029 0.000 1.053 109 V CB -0.155 31.661 31.823 -0.011 0.000 0.857 109 V HN 1.074 nan 8.190 nan 0.000 0.436 110 G N -0.456 108.293 108.800 -0.086 0.000 2.317 110 G HA2 0.664 4.616 3.960 -0.013 0.000 0.293 110 G HA3 0.664 4.616 3.960 -0.013 0.000 0.293 110 G C -1.743 173.093 174.900 -0.108 0.000 1.287 110 G CA 0.183 45.239 45.100 -0.073 0.000 0.850 110 G HN 0.539 nan 8.290 nan 0.000 0.515 111 A N -1.212 121.565 122.820 -0.071 0.000 2.515 111 A HA 0.867 5.179 4.320 -0.013 0.000 0.296 111 A C -1.703 175.869 177.584 -0.020 0.000 1.094 111 A CA -0.597 51.399 52.037 -0.068 0.000 0.718 111 A CB 2.012 20.978 19.000 -0.056 0.000 1.307 111 A HN 1.983 nan 8.150 nan 0.000 0.408 112 L N 1.127 122.347 121.223 -0.006 0.000 2.333 112 L HA 0.791 5.123 4.340 -0.013 0.000 0.280 112 L C 0.210 177.118 176.870 0.064 0.000 1.004 112 L CA 0.080 54.943 54.840 0.037 0.000 0.820 112 L CB 1.607 43.686 42.059 0.034 0.000 1.247 112 L HN 0.894 nan 8.230 nan 0.000 0.416 113 G N 5.313 114.160 108.800 0.079 0.000 2.416 113 G HA2 0.653 4.605 3.960 -0.013 0.000 0.324 113 G HA3 0.653 4.605 3.960 -0.013 0.000 0.324 113 G C -1.358 173.589 174.900 0.078 0.000 1.194 113 G CA -0.367 44.794 45.100 0.103 0.000 0.922 113 G HN 0.453 nan 8.290 nan 0.000 0.467 114 I N 2.002 122.620 120.570 0.080 0.000 2.436 114 I HA 0.381 4.543 4.170 -0.013 0.000 0.289 114 I C -0.379 175.759 176.117 0.034 0.000 1.010 114 I CA -0.778 60.540 61.300 0.029 0.000 1.098 114 I CB 1.940 39.953 38.000 0.021 0.000 1.266 114 I HN 0.384 nan 8.210 nan 0.000 0.434 115 N N 6.226 124.914 118.700 -0.019 0.000 2.242 115 N HA 0.646 5.378 4.740 -0.013 0.000 0.292 115 N C -0.987 174.437 175.510 -0.143 0.000 1.125 115 N CA -0.997 52.036 53.050 -0.027 0.000 0.783 115 N CB 2.942 41.457 38.487 0.046 0.000 1.558 115 N HN 0.414 nan 8.380 nan 0.000 0.472 116 R N 0.180 120.607 120.500 -0.121 0.000 2.651 116 R HA 0.204 4.536 4.340 -0.013 0.000 0.278 116 R C -1.472 174.761 176.300 -0.111 0.000 1.010 116 R CA -0.808 55.185 56.100 -0.179 0.000 0.896 116 R CB 2.071 32.308 30.300 -0.106 0.000 1.211 116 R HN 0.517 nan 8.270 nan 0.000 0.456 117 D N 2.716 123.031 120.400 -0.141 0.000 2.390 117 D HA 0.129 4.761 4.640 -0.013 0.000 0.249 117 D C 0.609 176.933 176.300 0.040 0.000 1.144 117 D CA -0.081 53.897 54.000 -0.037 0.000 0.880 117 D CB 0.737 41.515 40.800 -0.037 0.000 1.182 117 D HN 0.584 nan 8.370 nan 0.000 0.451 118 I N -0.135 120.489 120.570 0.090 0.000 4.026 118 I HA 0.166 4.328 4.170 -0.013 0.000 0.324 118 I C 0.847 177.035 176.117 0.117 0.000 1.474 118 I CA -0.569 60.784 61.300 0.089 0.000 1.107 118 I CB 0.356 38.401 38.000 0.074 0.000 1.345 118 I HN 0.128 nan 8.210 nan 0.000 0.531 119 T N 1.391 116.041 114.554 0.161 0.000 2.635 119 T HA -0.224 4.118 4.350 -0.013 0.000 0.267 119 T C 1.739 176.506 174.700 0.111 0.000 1.040 119 T CA 2.431 64.651 62.100 0.201 0.000 1.156 119 T CB -0.166 68.822 68.868 0.198 0.000 0.863 119 T HN 0.336 nan 8.240 nan 0.000 0.430 120 K N 1.551 121.998 120.400 0.079 0.000 2.173 120 K HA -0.070 4.243 4.320 -0.013 0.000 0.207 120 K C 1.091 177.703 176.600 0.020 0.000 1.046 120 K CA 1.257 57.571 56.287 0.045 0.000 0.929 120 K CB -0.015 32.509 32.500 0.040 0.000 0.720 120 K HN 0.320 nan 8.250 nan 0.000 0.453 121 R N 0.000 120.507 120.500 0.012 0.000 2.786 121 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 121 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 121 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535