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 3lmu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXXEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNXXXK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.452 55.300 0.254 0.000 0.988 1 M CB 0.000 32.767 32.600 0.279 0.000 1.302 2 R N 0.830 121.344 120.500 0.023 0.000 2.621 2 R HA 0.908 5.248 4.340 -0.000 0.000 0.284 2 R C -1.732 174.522 176.300 -0.076 0.000 0.998 2 R CA -0.885 55.116 56.100 -0.166 0.000 0.895 2 R CB 2.460 32.547 30.300 -0.354 0.000 1.195 2 R HN 1.224 nan 8.270 nan 0.000 0.450 3 V N 3.716 123.557 119.914 -0.121 0.000 2.709 3 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 3 V C -1.164 174.960 176.094 0.051 0.000 1.062 3 V CA -0.645 61.665 62.300 0.016 0.000 0.901 3 V CB 2.311 34.166 31.823 0.053 0.000 1.003 3 V HN 0.473 nan 8.190 nan 0.000 0.425 4 V N 7.924 127.948 119.914 0.183 0.000 2.370 4 V HA 0.532 4.652 4.120 -0.000 0.000 0.283 4 V C -0.040 176.191 176.094 0.229 0.000 1.023 4 V CA -0.366 62.074 62.300 0.233 0.000 0.857 4 V CB 1.470 33.430 31.823 0.227 0.000 0.985 4 V HN 0.699 nan 8.190 nan 0.000 0.443 5 I N 4.886 125.546 120.570 0.150 0.000 2.377 5 I HA 0.469 4.638 4.170 -0.000 0.000 0.293 5 I C -0.373 175.797 176.117 0.088 0.000 0.987 5 I CA -0.516 60.845 61.300 0.101 0.000 1.185 5 I CB 1.675 39.710 38.000 0.058 0.000 1.341 5 I HN 0.447 nan 8.210 nan 0.000 0.455 6 Q N 5.882 125.726 119.800 0.073 0.000 2.325 6 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 6 Q C -0.666 175.329 176.000 -0.009 0.000 1.020 6 Q CA -0.732 55.102 55.803 0.052 0.000 0.785 6 Q CB 2.921 31.728 28.738 0.115 0.000 1.259 6 Q HN 0.545 nan 8.270 nan 0.000 0.452 7 R N 1.574 122.028 120.500 -0.078 0.000 2.401 7 R HA 0.373 4.713 4.340 -0.000 0.000 0.299 7 R C -0.173 176.095 176.300 -0.053 0.000 1.064 7 R CA -0.082 55.916 56.100 -0.170 0.000 1.000 7 R CB 0.425 30.491 30.300 -0.390 0.000 0.973 7 R HN 0.468 nan 8.270 nan 0.000 0.438 8 V N 1.387 121.321 119.914 0.032 0.000 3.007 8 V HA 0.411 4.531 4.120 -0.000 0.000 0.311 8 V C 0.215 176.337 176.094 0.047 0.000 1.120 8 V CA -0.956 61.365 62.300 0.035 0.000 0.980 8 V CB 2.361 34.196 31.823 0.020 0.000 1.033 8 V HN 0.693 nan 8.190 nan 0.000 0.429 9 K N 1.709 122.118 120.400 0.014 0.000 2.305 9 K HA 0.423 4.743 4.320 -0.000 0.000 0.199 9 K C 0.689 177.263 176.600 -0.044 0.000 1.047 9 K CA 1.199 57.478 56.287 -0.014 0.000 0.976 9 K CB 0.439 32.938 32.500 -0.002 0.000 0.765 9 K HN 1.253 nan 8.250 nan 0.000 0.474 10 G N -0.631 108.152 108.800 -0.027 0.000 2.368 10 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 10 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 10 G C -1.899 172.988 174.900 -0.021 0.000 1.467 10 G CA -0.204 44.877 45.100 -0.032 0.000 0.804 10 G HN 0.149 nan 8.290 nan 0.000 0.535 11 A N -0.186 122.618 122.820 -0.025 0.000 2.540 11 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 11 A C -1.284 176.285 177.584 -0.025 0.000 1.056 11 A CA -0.504 51.519 52.037 -0.024 0.000 0.700 11 A CB 1.105 20.082 19.000 -0.039 0.000 1.280 11 A HN 1.112 nan 8.150 nan 0.000 0.398 12 I N 2.065 122.625 120.570 -0.017 0.000 2.466 12 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 12 I C -0.830 175.280 176.117 -0.012 0.000 1.026 12 I CA -0.449 60.843 61.300 -0.013 0.000 1.078 12 I CB 1.973 39.970 38.000 -0.005 0.000 1.249 12 I HN 0.617 nan 8.210 nan 0.000 0.429 13 L N 5.550 126.765 121.223 -0.014 0.000 2.333 13 L HA 0.618 4.958 4.340 -0.000 0.000 0.280 13 L C -0.474 176.395 176.870 -0.002 0.000 1.004 13 L CA 0.193 55.023 54.840 -0.016 0.000 0.820 13 L CB 1.481 43.524 42.059 -0.026 0.000 1.247 13 L HN 0.652 nan 8.230 nan 0.000 0.416 14 S N 3.196 118.898 115.700 0.002 0.000 2.715 14 S HA 0.986 5.456 4.470 -0.000 0.000 0.307 14 S C -0.324 174.301 174.600 0.041 0.000 1.119 14 S CA -0.059 58.157 58.200 0.026 0.000 0.937 14 S CB 2.084 65.308 63.200 0.041 0.000 1.150 14 S HN 0.606 nan 8.310 nan 0.000 0.521 29 I N 1.780 122.363 120.570 0.022 0.000 3.094 29 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 29 I C 1.803 177.930 176.117 0.017 0.000 1.250 29 I CA 1.184 62.494 61.300 0.017 0.000 1.401 29 I CB 0.644 38.651 38.000 0.011 0.000 1.343 29 I HN 0.893 nan 8.210 nan 0.000 0.599 30 I N -0.801 119.777 120.570 0.013 0.000 4.845 30 I HA 0.313 4.483 4.170 -0.000 0.000 0.376 30 I C 0.077 176.200 176.117 0.010 0.000 1.188 30 I CA -0.035 61.275 61.300 0.015 0.000 1.390 30 I CB 0.937 38.951 38.000 0.023 0.000 1.939 30 I HN 0.492 nan 8.210 nan 0.000 0.641 31 S N 1.116 116.817 115.700 0.002 0.000 2.570 31 S HA 0.473 4.943 4.470 -0.000 0.000 0.286 31 S C -1.532 173.060 174.600 -0.014 0.000 1.143 31 S CA -0.271 57.925 58.200 -0.006 0.000 0.921 31 S CB 1.597 64.793 63.200 -0.006 0.000 1.108 31 S HN 0.500 nan 8.310 nan 0.000 0.456 32 E N 4.197 124.386 120.200 -0.018 0.000 2.352 32 E HA 0.705 5.055 4.350 -0.000 0.000 0.280 32 E C -1.315 175.269 176.600 -0.027 0.000 0.930 32 E CA -0.886 55.501 56.400 -0.021 0.000 0.765 32 E CB 1.520 31.211 29.700 -0.015 0.000 1.219 32 E HN 0.766 nan 8.360 nan 0.000 0.434 33 I N -0.868 119.683 120.570 -0.032 0.000 2.865 33 I HA 0.774 4.944 4.170 -0.000 0.000 0.302 33 I C -0.043 176.048 176.117 -0.044 0.000 1.140 33 I CA -0.764 60.514 61.300 -0.036 0.000 1.021 33 I CB 1.482 39.459 38.000 -0.037 0.000 1.233 33 I HN 0.622 nan 8.210 nan 0.000 0.427 34 K N 3.683 124.048 120.400 -0.058 0.000 2.958 34 K HA 0.423 4.743 4.320 -0.000 0.000 0.304 34 K C 0.129 176.639 176.600 -0.150 0.000 0.995 34 K CA 0.218 56.453 56.287 -0.086 0.000 1.492 34 K CB -0.935 31.517 32.500 -0.081 0.000 1.842 34 K HN 0.833 nan 8.250 nan 0.000 0.725 35 N N -0.379 118.142 118.700 -0.298 0.000 2.395 35 N HA 0.436 5.176 4.740 -0.000 0.000 0.246 35 N C 0.490 175.702 175.510 -0.497 0.000 1.246 35 N CA 1.235 53.967 53.050 -0.530 0.000 0.879 35 N CB 0.926 38.680 38.487 -1.221 0.000 1.098 35 N HN 1.034 nan 8.380 nan 0.000 0.444 36 G N -0.628 108.116 108.800 -0.093 0.000 2.334 36 G HA2 0.142 4.102 3.960 -0.000 0.000 0.249 36 G HA3 0.142 4.102 3.960 -0.000 0.000 0.249 36 G C -1.806 173.361 174.900 0.446 0.000 1.327 36 G CA -0.917 44.337 45.100 0.258 0.000 0.979 36 G HN 0.400 nan 8.290 nan 0.000 0.471 37 L N 0.506 121.917 121.223 0.313 0.000 2.330 37 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 37 L C -0.199 176.687 176.870 0.027 0.000 1.013 37 L CA -0.973 53.967 54.840 0.167 0.000 0.816 37 L CB 2.155 44.318 42.059 0.173 0.000 1.287 37 L HN 0.598 nan 8.230 nan 0.000 0.435 38 I N 1.239 121.786 120.570 -0.038 0.000 2.378 38 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 38 I C -1.141 174.849 176.117 -0.213 0.000 0.992 38 I CA -0.281 60.914 61.300 -0.175 0.000 1.154 38 I CB 1.213 39.069 38.000 -0.239 0.000 1.315 38 I HN 0.622 nan 8.210 nan 0.000 0.448 39 C N 7.507 126.651 119.300 -0.261 0.000 2.293 39 C HA 0.432 4.892 4.460 -0.000 0.000 0.323 39 C C -0.286 174.579 174.990 -0.209 0.000 1.240 39 C CA -0.639 58.292 59.018 -0.146 0.000 1.497 39 C CB -0.235 27.466 27.740 -0.064 0.000 2.171 39 C HN 0.525 nan 8.230 nan 0.000 0.465 40 F N 3.867 123.833 119.950 0.026 0.000 2.413 40 F HA 0.394 4.921 4.527 -0.000 0.000 0.359 40 F C 0.276 176.104 175.800 0.048 0.000 1.122 40 F CA -0.391 57.621 58.000 0.020 0.000 1.160 40 F CB 0.377 39.371 39.000 -0.010 0.000 1.146 40 F HN 0.322 nan 8.300 nan 0.000 0.514 41 L N 3.889 125.249 121.223 0.229 0.000 2.272 41 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 41 L C 0.091 177.104 176.870 0.238 0.000 1.032 41 L CA -0.483 54.500 54.840 0.239 0.000 0.810 41 L CB 1.121 43.374 42.059 0.323 0.000 1.205 41 L HN 0.569 nan 8.230 nan 0.000 0.422 42 G N 5.471 114.388 108.800 0.195 0.000 2.522 42 G HA2 0.586 4.546 3.960 -0.000 0.000 0.318 42 G HA3 0.586 4.546 3.960 -0.000 0.000 0.318 42 G C -0.476 174.729 174.900 0.509 0.000 1.192 42 G CA -0.065 45.172 45.100 0.230 0.000 0.988 42 G HN 0.859 nan 8.290 nan 0.000 0.480 43 I N 2.845 123.755 120.570 0.566 0.000 2.337 43 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 43 I C 0.359 176.704 176.117 0.380 0.000 1.046 43 I CA -1.134 60.472 61.300 0.509 0.000 1.324 43 I CB 0.253 38.535 38.000 0.470 0.000 1.409 43 I HN 0.770 nan 8.210 nan 0.000 0.494 44 H N 5.316 124.461 119.070 0.126 0.000 2.562 44 H HA 0.202 4.758 4.556 -0.000 0.000 0.352 44 H C 1.355 176.544 175.328 -0.231 0.000 1.125 44 H CA 0.334 56.150 56.048 -0.386 0.000 1.379 44 H CB 1.648 31.193 29.762 -0.361 0.000 1.464 44 H HN 0.856 nan 8.280 nan 0.000 0.563 45 K N 3.139 123.299 120.400 -0.399 0.000 2.044 45 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 45 K C 0.393 177.045 176.600 0.087 0.000 1.049 45 K CA 1.792 57.995 56.287 -0.141 0.000 0.927 45 K CB 0.031 32.397 32.500 -0.224 0.000 0.713 45 K HN 0.345 nan 8.250 nan 0.000 0.443 46 N N 1.757 120.714 118.700 0.429 0.000 2.375 46 N HA 0.042 4.782 4.740 -0.000 0.000 0.220 46 N C -0.956 174.620 175.510 0.111 0.000 1.170 46 N CA 0.165 53.332 53.050 0.196 0.000 0.833 46 N CB -0.043 38.526 38.487 0.136 0.000 1.069 46 N HN 0.252 nan 8.380 nan 0.000 0.479 47 D N 0.479 120.929 120.400 0.084 0.000 2.351 47 D HA 0.054 4.694 4.640 -0.000 0.000 0.251 47 D C 0.785 177.077 176.300 -0.014 0.000 1.137 47 D CA 0.253 54.277 54.000 0.040 0.000 0.879 47 D CB 1.070 41.823 40.800 -0.077 0.000 1.181 47 D HN 0.193 nan 8.370 nan 0.000 0.448 48 T N -0.087 114.548 114.554 0.134 0.000 2.936 48 T HA 0.127 4.477 4.350 -0.000 0.000 0.282 48 T C 1.020 176.001 174.700 0.469 0.000 1.003 48 T CA -0.887 61.351 62.100 0.230 0.000 1.005 48 T CB 0.938 69.891 68.868 0.143 0.000 1.097 48 T HN 0.562 nan 8.240 nan 0.000 0.532 49 W N 1.169 122.654 121.300 0.309 0.000 2.595 49 W HA 0.023 4.683 4.660 -0.000 0.000 0.257 49 W C 1.894 178.509 176.519 0.160 0.000 1.267 49 W CA 1.264 58.771 57.345 0.271 0.000 1.300 49 W CB -0.430 29.122 29.460 0.153 0.000 1.120 49 W HN 1.034 nan 8.180 nan 0.000 0.618 50 E N 0.898 121.175 120.200 0.128 0.000 2.106 50 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 50 E C 1.408 177.994 176.600 -0.025 0.000 0.984 50 E CA 1.700 58.102 56.400 0.002 0.000 0.806 50 E CB -0.973 28.758 29.700 0.052 0.000 0.750 50 E HN 0.258 nan 8.360 nan 0.000 0.458 51 D N 0.264 120.702 120.400 0.064 0.000 2.104 51 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 51 D C 2.336 178.666 176.300 0.050 0.000 0.994 51 D CA 1.845 55.911 54.000 0.111 0.000 0.830 51 D CB -0.469 40.469 40.800 0.230 0.000 0.959 51 D HN 0.478 nan 8.370 nan 0.000 0.452 52 A N 1.212 123.995 122.820 -0.062 0.000 1.883 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 52 A C 2.501 179.771 177.584 -0.523 0.000 1.186 52 A CA 1.108 52.929 52.037 -0.359 0.000 0.624 52 A CB -0.955 17.500 19.000 -0.910 0.000 0.822 52 A HN 0.202 nan 8.150 nan 0.000 0.444 53 L N -2.230 118.586 121.223 -0.679 0.000 2.013 53 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 53 L C 2.619 179.335 176.870 -0.256 0.000 1.073 53 L CA 2.212 56.747 54.840 -0.509 0.000 0.753 53 L CB -0.743 41.079 42.059 -0.396 0.000 0.890 53 L HN 0.609 nan 8.230 nan 0.000 0.432 54 Y N 0.630 120.793 120.300 -0.227 0.000 2.097 54 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 54 Y C 2.521 178.344 175.900 -0.128 0.000 1.152 54 Y CA 1.614 59.631 58.100 -0.138 0.000 1.136 54 Y CB -0.039 38.371 38.460 -0.082 0.000 0.975 54 Y HN -0.017 nan 8.280 nan 0.000 0.498 55 I N 0.557 121.120 120.570 -0.012 0.000 2.069 55 I HA -0.364 3.806 4.170 -0.000 0.000 0.237 55 I C 2.517 178.536 176.117 -0.163 0.000 1.053 55 I CA 1.860 63.132 61.300 -0.047 0.000 1.311 55 I CB -1.538 36.494 38.000 0.052 0.000 1.030 55 I HN 0.325 nan 8.210 nan 0.000 0.398 56 I N 0.549 120.902 120.570 -0.362 0.000 2.300 56 I HA -0.386 3.784 4.170 -0.000 0.000 0.252 56 I C 3.153 179.032 176.117 -0.398 0.000 1.119 56 I CA 1.880 62.742 61.300 -0.731 0.000 1.384 56 I CB -0.790 36.598 38.000 -1.020 0.000 1.062 56 I HN 0.319 nan 8.210 nan 0.000 0.426 57 R N 1.326 121.629 120.500 -0.329 0.000 2.064 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.228 57 R C 2.138 178.297 176.300 -0.235 0.000 1.144 57 R CA 1.496 57.432 56.100 -0.274 0.000 0.932 57 R CB -1.227 28.881 30.300 -0.320 0.000 0.833 57 R HN 0.217 nan 8.270 nan 0.000 0.429 58 K N 0.420 120.625 120.400 -0.324 0.000 2.211 58 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 58 K C 2.293 178.845 176.600 -0.080 0.000 1.047 58 K CA 1.329 57.467 56.287 -0.249 0.000 0.935 58 K CB -1.209 31.095 32.500 -0.327 0.000 0.728 58 K HN 0.547 nan 8.250 nan 0.000 0.452 59 C N 0.865 120.163 119.300 -0.004 0.000 2.548 59 C HA -0.020 4.440 4.460 -0.000 0.000 0.284 59 C C 2.718 177.774 174.990 0.109 0.000 1.252 59 C CA 0.385 59.479 59.018 0.126 0.000 1.725 59 C CB -0.991 26.958 27.740 0.347 0.000 2.098 59 C HN 0.382 nan 8.230 nan 0.000 0.471 60 L N 1.093 122.370 121.223 0.090 0.000 2.450 60 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 60 L C 1.506 178.341 176.870 -0.059 0.000 1.149 60 L CA 1.173 56.010 54.840 -0.006 0.000 0.816 60 L CB -0.580 41.451 42.059 -0.047 0.000 0.932 60 L HN 0.552 nan 8.230 nan 0.000 0.449 61 N N -0.786 117.889 118.700 -0.041 0.000 2.160 61 N HA 0.228 4.968 4.740 -0.000 0.000 0.226 61 N C 0.017 175.521 175.510 -0.011 0.000 1.256 61 N CA -0.050 52.974 53.050 -0.045 0.000 0.890 61 N CB 1.367 39.807 38.487 -0.079 0.000 1.116 61 N HN 0.190 nan 8.380 nan 0.000 0.517 62 L N 2.174 123.407 121.223 0.017 0.000 2.319 62 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 62 L C 0.952 177.896 176.870 0.124 0.000 1.099 62 L CA -0.289 54.574 54.840 0.038 0.000 0.828 62 L CB 0.593 42.661 42.059 0.015 0.000 1.150 62 L HN 0.102 nan 8.230 nan 0.000 0.442 63 R N 5.778 126.360 120.500 0.136 0.000 2.248 63 R HA 0.404 4.744 4.340 -0.000 0.000 0.337 63 R C -0.072 176.436 176.300 0.346 0.000 1.085 63 R CA 0.045 56.284 56.100 0.231 0.000 0.934 63 R CB -0.407 30.008 30.300 0.192 0.000 1.034 63 R HN 0.821 nan 8.270 nan 0.000 0.465 64 L N 0.513 121.944 121.223 0.346 0.000 2.966 64 L HA 0.347 4.687 4.340 -0.000 0.000 0.262 64 L C 0.293 177.113 176.870 -0.083 0.000 1.165 64 L CA -0.423 54.552 54.840 0.224 0.000 0.978 64 L CB 0.406 42.400 42.059 -0.109 0.000 1.337 64 L HN 0.591 nan 8.230 nan 0.000 0.563 65 W N 0.228 121.580 121.300 0.086 0.000 2.630 65 W HA 0.360 5.019 4.660 -0.000 0.000 0.365 65 W C -0.054 176.413 176.519 -0.086 0.000 1.270 65 W CA -0.447 56.894 57.345 -0.007 0.000 1.291 65 W CB 1.222 30.715 29.460 0.056 0.000 1.440 65 W HN -0.146 nan 8.180 nan 0.000 0.652 71 T N -1.704 112.825 114.554 -0.042 0.000 2.943 71 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 71 T C -0.280 174.391 174.700 -0.049 0.000 1.015 71 T CA -0.507 61.480 62.100 -0.188 0.000 1.042 71 T CB 0.202 68.854 68.868 -0.360 0.000 1.055 71 T HN 0.722 nan 8.240 nan 0.000 0.500 72 W N 1.001 122.321 121.300 0.032 0.000 6.010 72 W HA -0.126 4.534 4.660 0.000 0.000 0.428 72 W C 0.122 176.667 176.519 0.043 0.000 1.718 72 W CA 0.522 57.885 57.345 0.031 0.000 1.002 72 W CB -1.740 27.726 29.460 0.012 0.000 2.937 72 W HN 0.967 nan 8.180 nan 0.000 1.351 73 D N 0.400 120.924 120.400 0.206 0.000 3.203 73 D HA 0.079 4.719 4.640 -0.000 0.000 0.249 73 D C 0.637 177.018 176.300 0.135 0.000 1.522 73 D CA 0.625 54.709 54.000 0.140 0.000 1.248 73 D CB 0.307 41.156 40.800 0.082 0.000 1.126 73 D HN -0.240 nan 8.370 nan 0.000 0.326 74 K N 2.185 122.671 120.400 0.143 0.000 2.248 74 K HA 0.279 4.598 4.320 -0.000 0.000 0.281 74 K C -0.154 176.573 176.600 0.212 0.000 1.054 74 K CA -0.479 55.872 56.287 0.106 0.000 0.903 74 K CB 0.817 33.323 32.500 0.011 0.000 1.077 74 K HN 0.330 nan 8.250 nan 0.000 0.474 75 N N 0.446 119.230 118.700 0.141 0.000 2.408 75 N HA -0.021 4.719 4.740 -0.000 0.000 0.260 75 N C 0.943 176.492 175.510 0.066 0.000 1.242 75 N CA -0.531 52.641 53.050 0.204 0.000 0.959 75 N CB 0.338 38.885 38.487 0.101 0.000 1.201 75 N HN 0.130 nan 8.380 nan 0.000 0.511 76 V N 0.028 120.032 119.914 0.150 0.000 2.469 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 76 V C 2.617 178.572 176.094 -0.231 0.000 1.064 76 V CA 3.105 65.355 62.300 -0.085 0.000 1.066 76 V CB -1.349 30.593 31.823 0.199 0.000 0.667 76 V HN 0.880 nan 8.190 nan 0.000 0.461 77 K N -0.520 119.695 120.400 -0.309 0.000 2.002 77 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 77 K C 1.810 178.266 176.600 -0.239 0.000 1.048 77 K CA 2.023 58.023 56.287 -0.478 0.000 0.930 77 K CB -1.375 30.824 32.500 -0.502 0.000 0.714 77 K HN 0.662 nan 8.250 nan 0.000 0.438 78 D N 0.539 120.817 120.400 -0.204 0.000 2.160 78 D HA -0.159 4.481 4.640 -0.000 0.000 0.189 78 D C 1.571 177.716 176.300 -0.258 0.000 1.003 78 D CA 1.734 55.625 54.000 -0.181 0.000 0.846 78 D CB -0.255 40.457 40.800 -0.147 0.000 0.949 78 D HN 0.431 nan 8.370 nan 0.000 0.446 79 L N 0.055 121.004 121.223 -0.456 0.000 2.645 79 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 79 L C 0.473 176.952 176.870 -0.653 0.000 1.165 79 L CA 0.008 54.423 54.840 -0.709 0.000 0.944 79 L CB -0.573 40.717 42.059 -1.283 0.000 1.149 79 L HN 0.108 nan 8.230 nan 0.000 0.446 80 N N -0.868 117.665 118.700 -0.279 0.000 2.725 80 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 80 N C -0.390 175.183 175.510 0.105 0.000 1.103 80 N CA 0.121 53.162 53.050 -0.015 0.000 0.707 80 N CB -0.402 38.064 38.487 -0.036 0.000 1.043 80 N HN 0.225 nan 8.380 nan 0.000 0.553 81 Y N 1.058 121.345 120.300 -0.022 0.000 2.340 81 Y HA 0.347 4.896 4.550 -0.000 0.000 0.327 81 Y C 1.150 177.101 175.900 0.085 0.000 1.321 81 Y CA -0.429 57.629 58.100 -0.070 0.000 1.433 81 Y CB 0.531 38.809 38.460 -0.304 0.000 1.373 81 Y HN 0.018 nan 8.280 nan 0.000 0.538 82 E N 0.258 120.581 120.200 0.205 0.000 2.227 82 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 82 E C -1.468 175.215 176.600 0.138 0.000 0.990 82 E CA -0.676 55.804 56.400 0.134 0.000 0.856 82 E CB 1.221 30.939 29.700 0.030 0.000 1.159 82 E HN 0.226 nan 8.360 nan 0.000 0.401 83 L N 1.568 122.842 121.223 0.084 0.000 2.354 83 L HA 0.445 4.785 4.340 -0.000 0.000 0.269 83 L C -1.259 175.557 176.870 -0.090 0.000 1.005 83 L CA -0.753 54.086 54.840 -0.002 0.000 0.819 83 L CB 1.242 43.264 42.059 -0.062 0.000 1.311 83 L HN 0.336 nan 8.230 nan 0.000 0.423 84 L N 4.037 125.189 121.223 -0.120 0.000 2.319 84 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 84 L C -1.073 175.676 176.870 -0.202 0.000 1.005 84 L CA -0.221 54.532 54.840 -0.145 0.000 0.828 84 L CB 0.979 42.960 42.059 -0.131 0.000 1.227 84 L HN 0.294 nan 8.230 nan 0.000 0.415 85 I N 6.471 126.933 120.570 -0.179 0.000 2.336 85 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 85 I C -0.351 175.780 176.117 0.023 0.000 0.991 85 I CA -0.626 60.595 61.300 -0.132 0.000 1.227 85 I CB 1.463 39.343 38.000 -0.199 0.000 1.366 85 I HN 0.260 nan 8.210 nan 0.000 0.466 86 V N 4.877 124.774 119.914 -0.028 0.000 2.483 86 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 86 V C 0.376 176.494 176.094 0.040 0.000 1.027 86 V CA -0.665 61.621 62.300 -0.024 0.000 0.855 86 V CB 2.062 33.786 31.823 -0.164 0.000 0.995 86 V HN 0.861 nan 8.190 nan 0.000 0.424 87 S N 3.924 119.554 115.700 -0.117 0.000 2.516 87 S HA 0.290 4.760 4.470 -0.000 0.000 0.282 87 S C -0.307 174.230 174.600 -0.104 0.000 1.286 87 S CA 0.039 58.123 58.200 -0.194 0.000 1.066 87 S CB 0.395 63.129 63.200 -0.777 0.000 0.884 87 S HN 0.747 nan 8.310 nan 0.000 0.491 88 Q N 4.594 124.418 119.800 0.040 0.000 2.589 88 Q HA 0.319 4.659 4.340 -0.000 0.000 0.245 88 Q C -0.136 175.876 176.000 0.020 0.000 0.931 88 Q CA -0.550 55.260 55.803 0.011 0.000 0.730 88 Q CB 0.247 29.037 28.738 0.086 0.000 1.315 88 Q HN 0.760 nan 8.270 nan 0.000 0.469 89 F N 0.772 120.688 119.950 -0.057 0.000 2.661 89 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 89 F C 1.410 177.257 175.800 0.078 0.000 1.137 89 F CA 0.886 58.906 58.000 0.033 0.000 1.454 89 F CB -0.297 38.652 39.000 -0.084 0.000 1.103 89 F HN 0.429 nan 8.300 nan 0.000 0.577 90 T N -1.193 112.863 114.554 -0.830 0.000 3.051 90 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 90 T C 1.811 176.513 174.700 0.003 0.000 1.127 90 T CA 0.938 62.806 62.100 -0.387 0.000 1.107 90 T CB -0.814 67.766 68.868 -0.479 0.000 0.898 90 T HN 0.500 nan 8.240 nan 0.000 0.517 91 L N -0.628 120.539 121.223 -0.093 0.000 2.043 91 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 91 L C 2.055 178.850 176.870 -0.125 0.000 1.075 91 L CA 1.511 56.256 54.840 -0.159 0.000 0.752 91 L CB -0.593 41.294 42.059 -0.287 0.000 0.891 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 F N 0.105 120.168 119.950 0.188 0.000 2.811 92 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 92 F C 1.795 177.714 175.800 0.198 0.000 1.151 92 F CA -0.406 57.715 58.000 0.201 0.000 1.412 92 F CB -0.926 38.197 39.000 0.206 0.000 1.113 92 F HN -0.086 nan 8.300 nan 0.000 0.579 93 G N 1.272 110.281 108.800 0.349 0.000 2.192 93 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.258 93 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.258 93 G C -0.128 174.689 174.900 -0.139 0.000 1.185 93 G CA -0.255 44.729 45.100 -0.195 0.000 0.976 93 G HN 0.321 nan 8.290 nan 0.000 0.446 94 N N 0.918 119.514 118.700 -0.174 0.000 2.499 94 N HA 0.378 5.118 4.740 -0.000 0.000 0.281 94 N C 1.172 176.607 175.510 -0.124 0.000 1.098 94 N CA -0.115 52.883 53.050 -0.086 0.000 0.979 94 N CB 0.969 39.431 38.487 -0.042 0.000 1.121 94 N HN 0.238 nan 8.380 nan 0.000 0.466 95 T N 0.778 115.284 114.554 -0.081 0.000 3.004 95 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 95 T C 1.140 175.806 174.700 -0.056 0.000 0.986 95 T CA -0.273 61.779 62.100 -0.079 0.000 0.902 95 T CB 0.165 68.989 68.868 -0.073 0.000 1.118 95 T HN 0.437 nan 8.240 nan 0.000 0.522 96 K N 1.753 122.126 120.400 -0.044 0.000 2.360 96 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 96 K C 2.046 178.626 176.600 -0.033 0.000 1.046 96 K CA 1.174 57.441 56.287 -0.032 0.000 0.940 96 K CB -0.244 32.244 32.500 -0.020 0.000 0.748 96 K HN 0.592 nan 8.250 nan 0.000 0.465 97 K N 1.257 121.632 120.400 -0.040 0.000 3.860 97 K HA 0.236 4.556 4.320 -0.000 0.000 0.165 97 K C 1.174 177.753 176.600 -0.035 0.000 1.146 97 K CA 0.459 56.724 56.287 -0.038 0.000 1.673 97 K CB -1.234 31.240 32.500 -0.044 0.000 2.306 97 K HN 0.210 nan 8.250 nan 0.000 0.504 98 G N 0.230 109.008 108.800 -0.037 0.000 2.588 98 G HA2 0.257 4.217 3.960 -0.000 0.000 0.278 98 G HA3 0.257 4.217 3.960 -0.000 0.000 0.278 98 G C 0.085 174.963 174.900 -0.036 0.000 1.307 98 G CA -0.199 44.882 45.100 -0.032 0.000 1.016 98 G HN 0.506 nan 8.290 nan 0.000 0.503 99 N N 0.004 118.686 118.700 -0.030 0.000 2.313 99 N HA 0.194 4.934 4.740 -0.000 0.000 0.207 99 N C 0.588 176.080 175.510 -0.031 0.000 1.141 99 N CA 0.314 53.346 53.050 -0.031 0.000 0.830 99 N CB 0.423 38.896 38.487 -0.023 0.000 1.008 99 N HN 0.650 nan 8.380 nan 0.000 0.481 100 K N 1.090 121.469 120.400 -0.035 0.000 2.259 100 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 100 K C -2.522 174.031 176.600 -0.079 0.000 0.936 100 K CA -1.627 54.638 56.287 -0.037 0.000 0.810 100 K CB 0.667 33.158 32.500 -0.015 0.000 1.143 100 K HN -0.112 nan 8.250 nan 0.000 0.427 101 P HA 0.448 nan 4.420 nan 0.000 0.282 101 P C -1.036 176.056 177.300 -0.347 0.000 1.286 101 P CA -0.026 62.902 63.100 -0.286 0.000 0.777 101 P CB 0.442 31.911 31.700 -0.385 0.000 1.184 102 D N -1.289 118.749 120.400 -0.603 0.000 2.614 102 D HA 0.194 4.834 4.640 -0.000 0.000 0.203 102 D C -1.687 174.363 176.300 -0.417 0.000 1.312 102 D CA -0.328 53.459 54.000 -0.355 0.000 0.889 102 D CB -0.055 40.661 40.800 -0.141 0.000 1.615 102 D HN 0.052 nan 8.370 nan 0.000 0.567 103 F N 3.117 123.184 119.950 0.194 0.000 2.975 103 F HA 0.275 4.802 4.527 -0.000 0.000 0.311 103 F C 1.896 177.776 175.800 0.133 0.000 1.239 103 F CA -0.540 57.595 58.000 0.225 0.000 1.282 103 F CB 0.103 39.316 39.000 0.355 0.000 1.071 103 F HN 0.518 nan 8.300 nan 0.000 0.516 104 H N 0.128 119.263 119.070 0.109 0.000 2.293 104 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 104 H C 1.698 176.987 175.328 -0.065 0.000 1.082 104 H CA 1.734 57.800 56.048 0.028 0.000 1.308 104 H CB 0.311 30.076 29.762 0.005 0.000 1.375 104 H HN 0.242 nan 8.280 nan 0.000 0.495 105 L N 1.230 122.426 121.223 -0.045 0.000 2.675 105 L HA 0.050 4.390 4.340 -0.000 0.000 0.238 105 L C 1.080 177.502 176.870 -0.748 0.000 1.155 105 L CA 0.288 54.843 54.840 -0.475 0.000 0.881 105 L CB -0.735 41.000 42.059 -0.540 0.000 1.008 105 L HN 0.119 nan 8.230 nan 0.000 0.443 106 A N 0.563 123.220 122.820 -0.272 0.000 2.438 106 A HA 0.152 4.472 4.320 -0.000 0.000 0.280 106 A C 0.695 178.165 177.584 -0.190 0.000 1.160 106 A CA -0.370 51.590 52.037 -0.129 0.000 0.821 106 A CB -0.343 18.739 19.000 0.136 0.000 1.101 106 A HN 0.307 nan 8.150 nan 0.000 0.515 107 K N 3.865 124.150 120.400 -0.192 0.000 2.437 107 K HA -0.061 4.259 4.320 -0.000 0.000 0.277 107 K C 0.532 177.099 176.600 -0.056 0.000 1.073 107 K CA 0.094 56.312 56.287 -0.114 0.000 1.105 107 K CB 0.356 32.822 32.500 -0.057 0.000 0.881 107 K HN 0.749 nan 8.250 nan 0.000 0.475 108 E N 5.489 125.643 120.200 -0.076 0.000 2.829 108 E HA -0.136 4.214 4.350 -0.000 0.000 0.264 108 E C -1.710 174.879 176.600 -0.017 0.000 0.922 108 E CA -0.738 55.625 56.400 -0.062 0.000 0.960 108 E CB 0.620 30.284 29.700 -0.059 0.000 0.918 108 E HN 0.526 nan 8.360 nan 0.000 0.497 109 P HA -0.219 nan 4.420 nan 0.000 0.214 109 P C 0.964 178.267 177.300 0.005 0.000 1.172 109 P CA 1.477 64.610 63.100 0.056 0.000 0.925 109 P CB 0.080 31.794 31.700 0.023 0.000 0.793 110 N N -0.547 118.133 118.700 -0.033 0.000 2.069 110 N HA -0.208 4.532 4.740 -0.000 0.000 0.196 110 N C 1.680 177.160 175.510 -0.051 0.000 1.024 110 N CA 1.596 54.608 53.050 -0.063 0.000 0.869 110 N CB -0.755 37.708 38.487 -0.041 0.000 1.035 110 N HN 0.370 nan 8.380 nan 0.000 0.434 111 E N 0.210 120.404 120.200 -0.010 0.000 2.047 111 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 111 E C 2.040 178.694 176.600 0.090 0.000 0.987 111 E CA 1.012 57.430 56.400 0.029 0.000 0.799 111 E CB -0.154 29.555 29.700 0.014 0.000 0.752 111 E HN 0.373 nan 8.360 nan 0.000 0.449 112 A N 1.481 124.363 122.820 0.102 0.000 1.892 112 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 112 A C 2.222 179.949 177.584 0.238 0.000 1.188 112 A CA 1.623 53.805 52.037 0.242 0.000 0.631 112 A CB -0.830 18.352 19.000 0.305 0.000 0.822 112 A HN 0.286 nan 8.150 nan 0.000 0.447 113 L N 0.271 121.387 121.223 -0.178 0.000 2.013 113 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 113 L C 2.254 179.081 176.870 -0.071 0.000 1.073 113 L CA 2.240 56.703 54.840 -0.629 0.000 0.753 113 L CB -0.490 41.024 42.059 -0.908 0.000 0.890 113 L HN 0.509 nan 8.230 nan 0.000 0.432 114 I N -1.778 118.804 120.570 0.020 0.000 2.163 114 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 114 I C 2.442 178.685 176.117 0.209 0.000 1.081 114 I CA 1.661 63.016 61.300 0.092 0.000 1.353 114 I CB -0.749 37.295 38.000 0.073 0.000 1.054 114 I HN 0.244 nan 8.210 nan 0.000 0.407 115 F N 1.250 121.287 119.950 0.146 0.000 2.063 115 F HA -0.384 4.143 4.527 -0.000 0.000 0.298 115 F C 2.709 178.700 175.800 0.319 0.000 1.109 115 F CA 2.112 60.257 58.000 0.242 0.000 1.212 115 F CB -0.466 38.689 39.000 0.258 0.000 0.973 115 F HN 0.020 nan 8.300 nan 0.000 0.480 116 Y N 1.481 121.982 120.300 0.335 0.000 2.070 116 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 116 Y C 2.424 178.435 175.900 0.185 0.000 1.148 116 Y CA 2.295 60.569 58.100 0.290 0.000 1.125 116 Y CB -0.945 37.779 38.460 0.439 0.000 0.975 116 Y HN 0.049 nan 8.280 nan 0.000 0.492 117 N N 0.407 119.231 118.700 0.205 0.000 2.137 117 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 117 N C 2.055 177.566 175.510 0.001 0.000 1.017 117 N CA 2.194 55.282 53.050 0.064 0.000 0.859 117 N CB -0.550 37.999 38.487 0.103 0.000 1.002 117 N HN 0.580 nan 8.380 nan 0.000 0.428 118 K N 1.644 122.053 120.400 0.015 0.000 2.026 118 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 118 K C 2.164 178.857 176.600 0.155 0.000 1.048 118 K CA 1.228 57.513 56.287 -0.004 0.000 0.929 118 K CB -1.064 31.363 32.500 -0.122 0.000 0.713 118 K HN 0.188 nan 8.250 nan 0.000 0.439 119 I N 0.568 121.201 120.570 0.105 0.000 2.127 119 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 119 I C 2.399 178.582 176.117 0.111 0.000 1.075 119 I CA 1.238 62.559 61.300 0.035 0.000 1.334 119 I CB -0.369 37.574 38.000 -0.096 0.000 1.040 119 I HN 0.217 nan 8.210 nan 0.000 0.405 120 I N 0.649 121.218 120.570 -0.001 0.000 2.264 120 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 120 I C 2.215 178.405 176.117 0.122 0.000 1.111 120 I CA 1.700 63.030 61.300 0.050 0.000 1.382 120 I CB -1.409 36.505 38.000 -0.145 0.000 1.060 120 I HN 0.300 nan 8.210 nan 0.000 0.418 121 D N 0.455 120.902 120.400 0.078 0.000 2.084 121 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 121 D C 2.081 178.445 176.300 0.108 0.000 0.990 121 D CA 1.255 55.301 54.000 0.076 0.000 0.826 121 D CB -0.102 40.721 40.800 0.039 0.000 0.971 121 D HN 0.270 nan 8.370 nan 0.000 0.453 122 E N 0.274 120.556 120.200 0.136 0.000 2.070 122 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 122 E C 2.008 178.635 176.600 0.045 0.000 1.004 122 E CA 0.970 57.433 56.400 0.104 0.000 0.805 122 E CB -0.597 29.186 29.700 0.139 0.000 0.744 122 E HN 0.189 nan 8.360 nan 0.000 0.451 123 F N 1.222 121.189 119.950 0.028 0.000 2.063 123 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 123 F C 2.214 178.061 175.800 0.078 0.000 1.109 123 F CA 1.985 60.009 58.000 0.040 0.000 1.212 123 F CB -0.308 38.701 39.000 0.016 0.000 0.973 123 F HN 0.065 nan 8.300 nan 0.000 0.480 124 K N 0.129 120.675 120.400 0.243 0.000 2.057 124 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 124 K C 2.423 179.090 176.600 0.111 0.000 1.050 124 K CA 1.632 58.001 56.287 0.137 0.000 0.935 124 K CB -0.715 31.827 32.500 0.070 0.000 0.715 124 K HN 0.293 nan 8.250 nan 0.000 0.439 125 K N 2.106 122.563 120.400 0.096 0.000 1.978 125 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 125 K C 2.048 178.700 176.600 0.087 0.000 1.049 125 K CA 1.817 58.148 56.287 0.072 0.000 0.939 125 K CB -1.130 31.405 32.500 0.059 0.000 0.721 125 K HN 0.307 nan 8.250 nan 0.000 0.441 126 Q N -2.209 117.643 119.800 0.086 0.000 2.135 126 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 126 Q C 1.759 177.858 176.000 0.165 0.000 0.981 126 Q CA 1.768 57.617 55.803 0.076 0.000 0.856 126 Q CB -0.151 28.588 28.738 0.002 0.000 0.902 126 Q HN 0.725 nan 8.270 nan 0.000 0.425 127 Y N -0.062 120.270 120.300 0.054 0.000 2.744 127 Y HA 0.294 4.844 4.550 -0.000 0.000 0.150 127 Y C -0.078 175.846 175.900 0.041 0.000 0.892 127 Y CA -0.391 57.743 58.100 0.057 0.000 1.598 127 Y CB 0.164 38.684 38.460 0.099 0.000 1.096 127 Y HN -0.039 nan 8.280 nan 0.000 0.405 128 N N 0.077 118.711 118.700 -0.110 0.000 2.287 128 N HA 0.190 4.930 4.740 -0.000 0.000 0.289 128 N C -0.061 175.331 175.510 -0.197 0.000 1.066 128 N CA 0.625 53.532 53.050 -0.238 0.000 0.841 128 N CB 1.255 39.472 38.487 -0.451 0.000 1.599 128 N HN 0.569 nan 8.380 nan 0.000 0.476 129 D N 1.583 121.925 120.400 -0.096 0.000 2.203 129 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 129 D C 0.843 177.086 176.300 -0.094 0.000 0.997 129 D CA 1.898 55.859 54.000 -0.064 0.000 0.863 129 D CB -0.316 40.460 40.800 -0.039 0.000 0.928 129 D HN 0.700 nan 8.370 nan 0.000 0.458 130 D N -1.485 118.833 120.400 -0.137 0.000 2.349 130 D HA 0.032 4.671 4.640 -0.000 0.000 0.215 130 D C 1.739 177.943 176.300 -0.159 0.000 1.016 130 D CA 0.384 54.309 54.000 -0.124 0.000 0.870 130 D CB 0.298 41.034 40.800 -0.107 0.000 0.917 130 D HN 0.169 nan 8.370 nan 0.000 0.524 131 K N -0.200 120.042 120.400 -0.263 0.000 2.354 131 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 131 K C 0.172 176.695 176.600 -0.128 0.000 1.045 131 K CA -0.003 56.118 56.287 -0.276 0.000 1.026 131 K CB 1.175 33.227 32.500 -0.746 0.000 0.866 131 K HN 0.127 nan 8.250 nan 0.000 0.530 132 I N 2.668 123.175 120.570 -0.106 0.000 2.342 132 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 132 I C 0.241 176.316 176.117 -0.070 0.000 1.010 132 I CA -0.543 60.711 61.300 -0.077 0.000 1.308 132 I CB 0.748 38.722 38.000 -0.044 0.000 1.400 132 I HN -0.210 nan 8.210 nan 0.000 0.488 133 K N 7.114 127.467 120.400 -0.079 0.000 2.328 133 K HA 0.754 5.074 4.320 -0.000 0.000 0.246 133 K C -0.402 176.173 176.600 -0.042 0.000 0.955 133 K CA -0.615 55.642 56.287 -0.050 0.000 0.817 133 K CB 3.186 35.659 32.500 -0.045 0.000 1.208 133 K HN 0.657 nan 8.250 nan 0.000 0.432 134 I N -3.250 117.324 120.570 0.007 0.000 3.466 134 I HA 0.737 4.907 4.170 -0.000 0.000 0.311 134 I C 0.200 176.351 176.117 0.056 0.000 1.155 134 I CA -1.143 60.196 61.300 0.065 0.000 0.959 134 I CB 1.887 39.989 38.000 0.170 0.000 1.332 134 I HN 0.521 nan 8.210 nan 0.000 0.483 135 G N -0.093 108.755 108.800 0.079 0.000 2.671 135 G HA2 0.635 4.595 3.960 -0.000 0.000 0.275 135 G HA3 0.635 4.595 3.960 -0.000 0.000 0.275 135 G C -0.898 174.041 174.900 0.066 0.000 1.368 135 G CA -0.386 44.733 45.100 0.033 0.000 1.044 135 G HN 0.913 nan 8.290 nan 0.000 0.543 136 K N -0.200 120.224 120.400 0.040 0.000 2.266 136 K HA 0.525 4.845 4.320 -0.000 0.000 0.274 136 K C -0.261 176.381 176.600 0.070 0.000 1.090 136 K CA -0.953 55.380 56.287 0.076 0.000 0.925 136 K CB 0.049 32.588 32.500 0.065 0.000 1.225 136 K HN 0.498 nan 8.250 nan 0.000 0.458 137 F N 1.873 121.799 119.950 -0.040 0.000 2.604 137 F HA 0.198 4.725 4.527 -0.000 0.000 0.390 137 F C 1.681 177.450 175.800 -0.052 0.000 1.053 137 F CA 2.114 60.054 58.000 -0.101 0.000 1.256 137 F CB 0.442 39.379 39.000 -0.104 0.000 0.996 137 F HN 0.980 nan 8.300 nan 0.000 0.564 138 G N 2.911 111.556 108.800 -0.258 0.000 2.205 138 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.269 138 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.269 138 G C 0.053 174.967 174.900 0.023 0.000 0.977 138 G CA 0.521 45.598 45.100 -0.039 0.000 0.652 138 G HN 0.707 nan 8.290 nan 0.000 0.539 139 N N -0.816 117.899 118.700 0.026 0.000 2.515 139 N HA 0.483 5.223 4.740 -0.000 0.000 0.279 139 N C -0.140 175.408 175.510 0.064 0.000 1.164 139 N CA -0.638 52.452 53.050 0.066 0.000 0.982 139 N CB 0.462 38.994 38.487 0.075 0.000 1.170 139 N HN 0.312 nan 8.380 nan 0.000 0.474 140 Y N 1.386 121.691 120.300 0.008 0.000 2.496 140 Y HA 0.214 4.764 4.550 -0.000 0.000 0.334 140 Y C -0.264 175.641 175.900 0.008 0.000 1.080 140 Y CA 0.051 58.155 58.100 0.008 0.000 1.355 140 Y CB 0.213 38.680 38.460 0.012 0.000 1.193 140 Y HN 0.384 nan 8.280 nan 0.000 0.523 141 M N 4.816 124.065 119.600 -0.585 0.000 2.762 141 M HA 0.307 4.787 4.480 -0.000 0.000 0.306 141 M C -1.063 174.900 176.300 -0.562 0.000 1.223 141 M CA -0.894 54.176 55.300 -0.383 0.000 0.896 141 M CB 1.933 34.414 32.600 -0.199 0.000 1.684 141 M HN 0.720 nan 8.290 nan 0.000 0.491 142 N N 0.965 119.549 118.700 -0.194 0.000 2.519 142 N HA 0.516 5.256 4.740 -0.000 0.000 0.286 142 N C -1.964 173.522 175.510 -0.041 0.000 1.079 142 N CA -0.292 52.702 53.050 -0.092 0.000 0.878 142 N CB 1.101 39.622 38.487 0.057 0.000 1.375 142 N HN 0.509 nan 8.380 nan 0.000 0.514 143 I N 1.536 122.088 120.570 -0.031 0.000 2.362 143 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 143 I C -0.694 175.434 176.117 0.017 0.000 0.994 143 I CA -0.856 60.443 61.300 -0.001 0.000 1.158 143 I CB 1.598 39.610 38.000 0.020 0.000 1.315 143 I HN 0.324 nan 8.210 nan 0.000 0.451 144 D N 6.654 127.060 120.400 0.011 0.000 2.428 144 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 144 D C -0.276 176.032 176.300 0.014 0.000 1.123 144 D CA -0.019 53.990 54.000 0.015 0.000 0.869 144 D CB 1.773 42.580 40.800 0.011 0.000 1.032 144 D HN 0.076 nan 8.370 nan 0.000 0.506 145 V N 2.191 122.121 119.914 0.026 0.000 2.481 145 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 145 V C 0.715 176.821 176.094 0.020 0.000 1.042 145 V CA -0.447 61.870 62.300 0.027 0.000 0.928 145 V CB 1.900 33.759 31.823 0.061 0.000 0.986 145 V HN 0.385 nan 8.190 nan 0.000 0.462 146 T N 4.573 119.134 114.554 0.012 0.000 2.947 146 T HA 0.269 4.619 4.350 -0.000 0.000 0.337 146 T C 0.130 174.837 174.700 0.011 0.000 1.139 146 T CA -0.420 61.686 62.100 0.009 0.000 0.992 146 T CB -0.386 68.484 68.868 0.003 0.000 1.043 146 T HN 0.588 nan 8.240 nan 0.000 0.498 147 N N 3.148 121.856 118.700 0.013 0.000 2.483 147 N HA 0.023 4.763 4.740 -0.000 0.000 0.264 147 N C -0.431 175.078 175.510 -0.002 0.000 1.197 147 N CA 0.059 53.114 53.050 0.008 0.000 0.927 147 N CB 0.945 39.440 38.487 0.013 0.000 1.065 147 N HN 0.521 nan 8.380 nan 0.000 0.461 148 D N 1.864 122.255 120.400 -0.015 0.000 2.505 148 D HA 0.401 5.040 4.640 -0.000 0.000 0.242 148 D C 0.691 176.959 176.300 -0.053 0.000 1.136 148 D CA -0.351 53.636 54.000 -0.021 0.000 0.954 148 D CB -0.173 40.627 40.800 -0.000 0.000 1.002 148 D HN 0.770 nan 8.370 nan 0.000 0.512 149 G N 3.561 112.340 108.800 -0.035 0.000 3.400 149 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.111 149 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.111 149 G C -1.926 172.964 174.900 -0.016 0.000 2.370 149 G CA -0.437 44.639 45.100 -0.039 0.000 1.153 149 G HN 0.500 nan 8.290 nan 0.000 0.329 150 P HA 0.702 nan 4.420 nan 0.000 0.276 150 P C -1.032 176.270 177.300 0.003 0.000 1.261 150 P CA -0.517 62.579 63.100 -0.007 0.000 0.800 150 P CB 1.829 33.531 31.700 0.004 0.000 1.066 151 V N 0.543 120.453 119.914 -0.007 0.000 2.409 151 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 151 V C -0.495 175.612 176.094 0.022 0.000 1.017 151 V CA -0.416 61.903 62.300 0.032 0.000 0.841 151 V CB 1.533 33.359 31.823 0.005 0.000 1.003 151 V HN 0.635 nan 8.190 nan 0.000 0.426 152 T N 6.178 120.755 114.554 0.039 0.000 2.786 152 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 152 T C -0.568 174.159 174.700 0.046 0.000 0.992 152 T CA -0.405 61.720 62.100 0.042 0.000 0.954 152 T CB 1.494 70.384 68.868 0.036 0.000 0.934 152 T HN 0.258 nan 8.240 nan 0.000 0.440 153 I N 3.471 124.077 120.570 0.060 0.000 2.436 153 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 153 I C -0.856 175.336 176.117 0.126 0.000 1.010 153 I CA -1.335 60.000 61.300 0.059 0.000 1.098 153 I CB 1.594 39.602 38.000 0.014 0.000 1.266 153 I HN 0.690 nan 8.210 nan 0.000 0.434 154 Y N 7.248 127.545 120.300 -0.005 0.000 2.377 154 Y HA 0.729 5.279 4.550 -0.000 0.000 0.339 154 Y C -0.894 175.016 175.900 0.017 0.000 1.011 154 Y CA -0.691 57.411 58.100 0.003 0.000 1.093 154 Y CB 1.467 39.919 38.460 -0.014 0.000 1.201 154 Y HN 0.429 nan 8.280 nan 0.000 0.455 155 I N 5.062 125.199 120.570 -0.722 0.000 2.686 155 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 155 I C -1.568 174.124 176.117 -0.708 0.000 1.114 155 I CA -0.839 60.158 61.300 -0.506 0.000 1.038 155 I CB 2.292 40.213 38.000 -0.131 0.000 1.238 155 I HN 0.528 nan 8.210 nan 0.000 0.420 156 D N 2.981 123.147 120.400 -0.390 0.000 2.363 156 D HA 0.119 4.759 4.640 -0.000 0.000 0.258 156 D C 1.029 177.296 176.300 -0.054 0.000 1.259 156 D CA -0.261 53.611 54.000 -0.214 0.000 0.921 156 D CB 1.174 41.920 40.800 -0.091 0.000 1.201 156 D HN 0.671 nan 8.370 nan 0.000 0.524 157 T N -0.755 113.794 114.554 -0.008 0.000 2.996 157 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 157 T C 1.114 175.848 174.700 0.058 0.000 1.126 157 T CA 0.998 63.072 62.100 -0.042 0.000 1.103 157 T CB -0.523 68.347 68.868 0.002 0.000 0.870 157 T HN 0.481 nan 8.240 nan 0.000 0.528 158 H N 1.062 120.087 119.070 -0.075 0.000 2.832 158 H HA 0.188 4.743 4.556 -0.000 0.000 0.297 158 H C -0.228 175.062 175.328 -0.063 0.000 1.103 158 H CA -0.546 55.458 56.048 -0.075 0.000 1.201 158 H CB 0.085 29.814 29.762 -0.055 0.000 1.291 158 H HN 0.453 nan 8.280 nan 0.000 0.614 159 D N 0.000 120.403 120.400 0.005 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 159 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683