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 1jnh_1_E DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSSGAIT TSHYANWIQE KPDHLFTGLI DATA SEQUENCE SGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYIc ALWFSNQFIF DATA SEQUENCE GSGTKVTVXX XKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTARAWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSA A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.100 176.000 0.167 0.000 1.003 1 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 1 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 2 A N 2.253 125.246 122.820 0.289 0.000 2.701 2 A HA 0.217 4.537 4.320 -0.000 0.000 0.290 2 A C 0.349 178.073 177.584 0.233 0.000 1.534 2 A CA 0.067 52.276 52.037 0.286 0.000 1.137 2 A CB -0.558 18.656 19.000 0.357 0.000 1.032 2 A HN 0.406 nan 8.150 nan 0.000 0.580 3 V N 5.033 125.015 119.914 0.114 0.000 2.400 3 V HA -0.007 4.113 4.120 -0.000 0.000 0.263 3 V C 0.833 176.965 176.094 0.062 0.000 1.026 3 V CA -0.261 62.073 62.300 0.057 0.000 1.077 3 V CB -0.194 31.657 31.823 0.047 0.000 1.054 3 V HN 0.540 nan 8.190 nan 0.000 0.477 4 V N 5.393 125.328 119.914 0.036 0.000 2.901 4 V HA 0.242 4.362 4.120 -0.000 0.000 0.307 4 V C 0.850 176.976 176.094 0.053 0.000 1.084 4 V CA 0.634 62.960 62.300 0.044 0.000 1.184 4 V CB 0.968 32.786 31.823 -0.008 0.000 0.941 4 V HN 1.078 nan 8.190 nan 0.000 0.493 5 T N 2.006 116.599 114.554 0.065 0.000 2.887 5 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 5 T C -0.659 174.099 174.700 0.097 0.000 1.087 5 T CA -0.686 61.460 62.100 0.076 0.000 1.009 5 T CB 2.753 71.662 68.868 0.069 0.000 1.203 5 T HN 0.651 nan 8.240 nan 0.000 0.518 6 Q N -0.424 119.442 119.800 0.111 0.000 2.707 6 Q HA 0.424 4.764 4.340 -0.000 0.000 0.408 6 Q C -1.511 174.561 176.000 0.121 0.000 0.609 6 Q CA -0.903 54.986 55.803 0.143 0.000 0.944 6 Q CB 0.887 29.743 28.738 0.197 0.000 1.086 6 Q HN 0.711 nan 8.270 nan 0.000 0.409 7 E N 0.868 121.148 120.200 0.134 0.000 2.101 7 E HA 0.154 4.503 4.350 -0.000 0.000 0.260 7 E C -0.046 176.618 176.600 0.107 0.000 0.897 7 E CA -0.103 56.361 56.400 0.106 0.000 0.744 7 E CB 1.344 31.104 29.700 0.099 0.000 1.140 7 E HN 0.573 nan 8.360 nan 0.000 0.419 8 S N 1.988 117.741 115.700 0.088 0.000 2.484 8 S HA -0.073 4.397 4.470 -0.000 0.000 0.250 8 S C 0.850 175.495 174.600 0.075 0.000 0.995 8 S CA 0.531 58.779 58.200 0.080 0.000 0.967 8 S CB -0.070 63.168 63.200 0.063 0.000 0.752 8 S HN 0.518 nan 8.310 nan 0.000 0.517 9 A N -0.071 122.793 122.820 0.074 0.000 2.560 9 A HA 0.673 4.993 4.320 -0.000 0.000 0.300 9 A C -1.030 176.592 177.584 0.063 0.000 1.062 9 A CA -0.911 51.165 52.037 0.065 0.000 0.767 9 A CB 0.671 19.698 19.000 0.046 0.000 1.288 9 A HN 0.310 nan 8.150 nan 0.000 0.396 10 L N 0.855 122.119 121.223 0.069 0.000 2.303 10 L HA 0.925 5.265 4.340 -0.000 0.000 0.256 10 L C -0.350 176.551 176.870 0.053 0.000 1.034 10 L CA -0.956 53.921 54.840 0.061 0.000 0.832 10 L CB 2.914 45.017 42.059 0.073 0.000 1.403 10 L HN 0.922 nan 8.230 nan 0.000 0.419 11 T N -2.422 112.156 114.554 0.042 0.000 3.395 11 T HA 0.465 4.815 4.350 -0.000 0.000 0.330 11 T C -0.687 174.030 174.700 0.029 0.000 1.076 11 T CA -0.610 61.512 62.100 0.037 0.000 1.070 11 T CB 1.860 70.744 68.868 0.026 0.000 1.119 11 T HN 0.667 nan 8.240 nan 0.000 0.462 12 T N 0.910 115.484 114.554 0.033 0.000 2.831 12 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 12 T C -0.966 173.749 174.700 0.025 0.000 1.070 12 T CA -0.509 61.603 62.100 0.021 0.000 1.010 12 T CB 1.749 70.623 68.868 0.010 0.000 1.264 12 T HN 0.683 nan 8.240 nan 0.000 0.532 13 S N 2.236 117.944 115.700 0.013 0.000 2.536 13 S HA 0.659 5.129 4.470 -0.000 0.000 0.298 13 S C -2.675 171.928 174.600 0.004 0.000 1.083 13 S CA -0.978 57.230 58.200 0.014 0.000 0.995 13 S CB 1.609 64.814 63.200 0.009 0.000 1.058 13 S HN 0.610 nan 8.310 nan 0.000 0.488 14 P HA 0.161 nan 4.420 nan 0.000 0.271 14 P C 1.169 178.458 177.300 -0.018 0.000 1.233 14 P CA 1.085 64.181 63.100 -0.007 0.000 0.795 14 P CB 0.134 31.831 31.700 -0.005 0.000 0.936 15 G N -1.073 107.710 108.800 -0.029 0.000 2.412 15 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 15 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 15 G C 0.668 175.543 174.900 -0.040 0.000 1.038 15 G CA 0.289 45.368 45.100 -0.034 0.000 0.628 15 G HN 0.543 nan 8.290 nan 0.000 0.531 16 E N 0.461 120.639 120.200 -0.038 0.000 3.368 16 E HA 0.432 4.782 4.350 -0.000 0.000 0.320 16 E C 0.155 176.717 176.600 -0.062 0.000 1.507 16 E CA 1.034 57.409 56.400 -0.042 0.000 1.600 16 E CB -0.011 29.669 29.700 -0.033 0.000 1.117 16 E HN 0.341 nan 8.360 nan 0.000 0.726 17 T N -0.102 114.413 114.554 -0.065 0.000 2.993 17 T HA 0.446 4.796 4.350 -0.000 0.000 0.312 17 T C -1.068 173.583 174.700 -0.083 0.000 1.115 17 T CA -0.532 61.515 62.100 -0.087 0.000 1.027 17 T CB 1.787 70.609 68.868 -0.076 0.000 1.116 17 T HN 0.236 nan 8.240 nan 0.000 0.464 18 V N 1.890 121.738 119.914 -0.110 0.000 3.159 18 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 18 V C -1.467 174.548 176.094 -0.133 0.000 1.190 18 V CA -0.301 61.938 62.300 -0.101 0.000 1.037 18 V CB 2.709 34.478 31.823 -0.089 0.000 1.060 18 V HN 0.990 nan 8.190 nan 0.000 0.437 19 T N 5.143 119.627 114.554 -0.116 0.000 3.483 19 T HA 0.550 4.900 4.350 -0.000 0.000 0.329 19 T C -1.086 173.550 174.700 -0.107 0.000 1.014 19 T CA -0.286 61.732 62.100 -0.138 0.000 1.056 19 T CB 1.136 69.948 68.868 -0.093 0.000 1.090 19 T HN 0.504 nan 8.240 nan 0.000 0.460 20 L N 2.205 123.326 121.223 -0.170 0.000 2.635 20 L HA 0.908 5.248 4.340 -0.000 0.000 0.250 20 L C 1.106 178.002 176.870 0.043 0.000 1.117 20 L CA -0.703 54.096 54.840 -0.069 0.000 0.834 20 L CB 0.408 42.401 42.059 -0.110 0.000 1.544 20 L HN 0.794 nan 8.230 nan 0.000 0.511 21 T N -3.527 111.150 114.554 0.205 0.000 2.865 21 T HA 0.636 4.986 4.350 -0.000 0.000 0.294 21 T C -1.205 173.751 174.700 0.426 0.000 1.119 21 T CA -0.784 61.497 62.100 0.302 0.000 1.007 21 T CB 1.471 70.441 68.868 0.170 0.000 1.225 21 T HN 0.688 nan 8.240 nan 0.000 0.515 22 c N 2.406 121.190 118.600 0.306 0.000 2.505 22 c HA 0.802 5.372 4.570 -0.000 0.000 0.342 22 c C -0.774 173.363 174.090 0.078 0.000 1.121 22 c CA -0.605 55.800 56.329 0.126 0.000 1.306 22 c CB -0.085 42.362 42.510 -0.104 0.000 1.897 22 c HN 1.184 nan 8.230 nan 0.000 0.446 23 R N 3.662 124.203 120.500 0.067 0.000 2.561 23 R HA 0.715 5.054 4.340 -0.000 0.000 0.297 23 R C -0.754 175.588 176.300 0.070 0.000 0.969 23 R CA -0.283 55.851 56.100 0.056 0.000 0.879 23 R CB 1.670 32.005 30.300 0.059 0.000 1.178 23 R HN 0.537 nan 8.270 nan 0.000 0.445 24 S N 1.275 117.022 115.700 0.078 0.000 2.475 24 S HA 0.031 4.501 4.470 -0.000 0.000 0.281 24 S C 0.954 175.620 174.600 0.109 0.000 1.198 24 S CA -0.573 57.725 58.200 0.164 0.000 1.063 24 S CB 1.473 64.815 63.200 0.236 0.000 0.972 24 S HN 0.732 nan 8.310 nan 0.000 0.486 25 S N 3.639 119.413 115.700 0.122 0.000 2.500 25 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 25 S C 2.015 176.645 174.600 0.051 0.000 0.989 25 S CA 1.576 59.822 58.200 0.077 0.000 0.951 25 S CB -0.532 62.715 63.200 0.079 0.000 0.759 25 S HN 0.902 nan 8.310 nan 0.000 0.523 26 S N -0.322 115.408 115.700 0.050 0.000 2.371 26 S HA 0.416 4.886 4.470 -0.000 0.000 0.224 26 S C 1.186 175.771 174.600 -0.025 0.000 1.029 26 S CA 0.816 59.002 58.200 -0.022 0.000 0.978 26 S CB -0.544 62.573 63.200 -0.138 0.000 0.833 26 S HN 0.922 nan 8.310 nan 0.000 0.466 27 G N 0.353 109.143 108.800 -0.015 0.000 2.368 27 G HA2 0.468 4.428 3.960 -0.000 0.000 0.269 27 G HA3 0.468 4.428 3.960 -0.000 0.000 0.269 27 G C -0.522 174.349 174.900 -0.048 0.000 1.291 27 G CA -0.443 44.644 45.100 -0.023 0.000 0.903 27 G HN 0.928 nan 8.290 nan 0.000 0.483 28 A N -0.901 121.889 122.820 -0.050 0.000 2.521 28 A HA 0.495 4.815 4.320 -0.000 0.000 0.237 28 A C -0.186 177.286 177.584 -0.186 0.000 1.087 28 A CA 0.758 52.749 52.037 -0.077 0.000 0.777 28 A CB -0.140 18.833 19.000 -0.046 0.000 1.035 28 A HN 1.191 nan 8.150 nan 0.000 0.510 29 I N 0.815 121.239 120.570 -0.243 0.000 2.418 29 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 29 I C 0.785 176.765 176.117 -0.228 0.000 1.008 29 I CA 0.254 61.240 61.300 -0.523 0.000 1.104 29 I CB 1.881 39.628 38.000 -0.421 0.000 1.264 29 I HN 0.824 nan 8.210 nan 0.000 0.438 30 T N -0.154 114.350 114.554 -0.083 0.000 2.870 30 T HA 0.322 4.671 4.350 -0.000 0.000 0.277 30 T C 0.683 175.398 174.700 0.025 0.000 1.000 30 T CA -0.590 61.521 62.100 0.018 0.000 0.982 30 T CB 0.881 69.772 68.868 0.038 0.000 1.249 30 T HN 0.407 nan 8.240 nan 0.000 0.589 31 T N 1.499 116.010 114.554 -0.072 0.000 3.658 31 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 31 T C 1.320 175.697 174.700 -0.539 0.000 1.060 31 T CA 0.529 62.492 62.100 -0.229 0.000 0.962 31 T CB -1.010 67.756 68.868 -0.170 0.000 1.075 31 T HN 0.768 nan 8.240 nan 0.000 0.610 32 S N -1.134 114.379 115.700 -0.313 0.000 2.559 32 S HA 0.125 4.595 4.470 -0.000 0.000 0.226 32 S C 1.084 175.644 174.600 -0.067 0.000 1.030 32 S CA -0.406 57.598 58.200 -0.327 0.000 0.956 32 S CB -0.058 63.105 63.200 -0.060 0.000 0.900 32 S HN 0.514 nan 8.310 nan 0.000 0.510 33 H N 0.150 119.216 119.070 -0.007 0.000 2.592 33 H HA 0.341 4.897 4.556 -0.000 0.000 0.265 33 H C -0.413 175.179 175.328 0.439 0.000 0.955 33 H CA -0.173 56.065 56.048 0.317 0.000 1.175 33 H CB -0.372 29.530 29.762 0.234 0.000 1.433 33 H HN 0.363 nan 8.280 nan 0.000 0.537 34 Y N -0.351 120.101 120.300 0.253 0.000 3.414 34 Y HA -0.287 4.263 4.550 -0.000 0.000 0.214 34 Y C 1.134 177.180 175.900 0.244 0.000 1.153 34 Y CA -0.188 58.021 58.100 0.181 0.000 1.363 34 Y CB -2.568 35.938 38.460 0.077 0.000 1.370 34 Y HN 0.319 nan 8.280 nan 0.000 0.605 35 A N 0.788 123.803 122.820 0.325 0.000 2.622 35 A HA -0.012 4.308 4.320 -0.000 0.000 0.236 35 A C 0.587 178.216 177.584 0.075 0.000 1.003 35 A CA 1.111 53.246 52.037 0.162 0.000 0.781 35 A CB -0.047 18.966 19.000 0.021 0.000 0.902 35 A HN 0.716 nan 8.150 nan 0.000 0.496 36 N N 0.845 119.489 118.700 -0.093 0.000 2.238 36 N HA 0.573 5.312 4.740 -0.000 0.000 0.302 36 N C -1.525 173.850 175.510 -0.224 0.000 1.072 36 N CA -0.649 52.330 53.050 -0.118 0.000 0.792 36 N CB 1.034 39.373 38.487 -0.248 0.000 1.425 36 N HN 0.672 nan 8.380 nan 0.000 0.478 37 W N 3.829 125.155 121.300 0.043 0.000 2.475 37 W HA 0.549 5.209 4.660 -0.000 0.000 0.317 37 W C -0.906 175.650 176.519 0.063 0.000 1.046 37 W CA -0.570 56.817 57.345 0.070 0.000 1.215 37 W CB 1.021 30.511 29.460 0.050 0.000 1.335 37 W HN 0.253 nan 8.180 nan 0.000 0.471 38 I N 2.003 122.798 120.570 0.374 0.000 2.569 38 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 38 I C -0.298 176.010 176.117 0.319 0.000 1.028 38 I CA -1.215 60.243 61.300 0.264 0.000 1.082 38 I CB 1.914 40.019 38.000 0.175 0.000 1.264 38 I HN 0.320 nan 8.210 nan 0.000 0.429 39 Q N 4.388 124.306 119.800 0.196 0.000 2.293 39 Q HA 0.396 4.736 4.340 -0.000 0.000 0.261 39 Q C -0.929 175.052 176.000 -0.033 0.000 0.960 39 Q CA -0.554 55.271 55.803 0.037 0.000 0.882 39 Q CB 1.501 30.234 28.738 -0.008 0.000 1.275 39 Q HN 0.686 nan 8.270 nan 0.000 0.445 40 E N 4.529 124.628 120.200 -0.168 0.000 2.149 40 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 40 E C -1.160 175.236 176.600 -0.341 0.000 0.888 40 E CA -0.458 55.733 56.400 -0.348 0.000 0.742 40 E CB 0.808 30.278 29.700 -0.384 0.000 1.164 40 E HN 0.430 nan 8.360 nan 0.000 0.422 41 K N 4.562 124.774 120.400 -0.314 0.000 2.218 41 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 41 K C -2.382 174.047 176.600 -0.286 0.000 1.022 41 K CA -1.832 54.308 56.287 -0.244 0.000 0.946 41 K CB 0.716 33.109 32.500 -0.178 0.000 1.000 41 K HN 0.359 nan 8.250 nan 0.000 0.468 42 P HA -0.240 nan 4.420 nan 0.000 0.266 42 P C -0.539 176.576 177.300 -0.308 0.000 1.162 42 P CA 1.043 63.986 63.100 -0.262 0.000 0.758 42 P CB 0.257 31.843 31.700 -0.189 0.000 0.774 43 D N 0.885 121.020 120.400 -0.441 0.000 3.102 43 D HA -0.144 4.495 4.640 -0.000 0.000 0.210 43 D C -0.514 175.516 176.300 -0.448 0.000 1.077 43 D CA 0.461 54.188 54.000 -0.456 0.000 0.969 43 D CB -1.408 39.263 40.800 -0.216 0.000 1.084 43 D HN 0.692 nan 8.370 nan 0.000 0.432 44 H N -1.931 116.970 119.070 -0.282 0.000 2.929 44 H HA -0.159 4.397 4.556 -0.000 0.000 0.341 44 H C 0.020 175.093 175.328 -0.426 0.000 1.258 44 H CA 0.953 56.743 56.048 -0.430 0.000 1.185 44 H CB -1.969 27.725 29.762 -0.112 0.000 1.553 44 H HN 0.362 nan 8.280 nan 0.000 0.438 45 L N 1.767 122.704 121.223 -0.476 0.000 2.457 45 L HA 0.331 4.671 4.340 -0.000 0.000 0.252 45 L C 0.260 176.955 176.870 -0.293 0.000 1.132 45 L CA -0.433 54.256 54.840 -0.251 0.000 0.938 45 L CB 0.230 42.192 42.059 -0.162 0.000 1.246 45 L HN -0.027 nan 8.230 nan 0.000 0.476 46 F N 0.363 120.297 119.950 -0.026 0.000 2.382 46 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 46 F C 0.911 176.691 175.800 -0.034 0.000 1.121 46 F CA -0.259 57.717 58.000 -0.039 0.000 1.183 46 F CB 1.201 40.170 39.000 -0.053 0.000 1.207 46 F HN 0.130 nan 8.300 nan 0.000 0.555 47 T N 0.841 115.486 114.554 0.153 0.000 2.991 47 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 47 T C 0.019 174.754 174.700 0.058 0.000 1.015 47 T CA -0.933 61.210 62.100 0.072 0.000 1.007 47 T CB 1.463 70.342 68.868 0.018 0.000 1.034 47 T HN 0.946 nan 8.240 nan 0.000 0.446 48 G N 1.756 110.580 108.800 0.040 0.000 2.353 48 G HA2 0.387 4.347 3.960 -0.000 0.000 0.239 48 G HA3 0.387 4.347 3.960 -0.000 0.000 0.239 48 G C 0.238 175.141 174.900 0.006 0.000 1.295 48 G CA 0.030 45.148 45.100 0.030 0.000 0.884 48 G HN 0.537 nan 8.290 nan 0.000 0.537 49 L N 2.300 123.540 121.223 0.029 0.000 3.031 49 L HA 0.505 4.845 4.340 -0.000 0.000 0.167 49 L C 0.472 177.370 176.870 0.046 0.000 1.203 49 L CA 0.409 55.228 54.840 -0.034 0.000 0.857 49 L CB 0.147 42.159 42.059 -0.078 0.000 1.368 49 L HN 0.347 nan 8.230 nan 0.000 0.534 50 I N 0.048 120.721 120.570 0.171 0.000 2.465 50 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 50 I C -0.318 175.920 176.117 0.202 0.000 1.014 50 I CA -0.236 61.194 61.300 0.216 0.000 1.093 50 I CB 1.266 39.472 38.000 0.344 0.000 1.267 50 I HN 0.351 nan 8.210 nan 0.000 0.431 51 S N 2.342 118.132 115.700 0.149 0.000 2.704 51 S HA 0.758 5.227 4.470 -0.000 0.000 0.296 51 S C 0.648 175.344 174.600 0.160 0.000 1.138 51 S CA -0.169 58.110 58.200 0.131 0.000 0.875 51 S CB 1.741 64.992 63.200 0.085 0.000 1.151 51 S HN 1.220 nan 8.310 nan 0.000 0.500 52 G N 0.285 109.211 108.800 0.210 0.000 2.269 52 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.277 52 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.277 52 G C 0.740 175.739 174.900 0.166 0.000 1.008 52 G CA 1.148 46.395 45.100 0.246 0.000 0.774 52 G HN 1.863 nan 8.290 nan 0.000 0.511 53 T N -2.427 112.230 114.554 0.172 0.000 9.545 53 T HA -0.353 3.997 4.350 -0.000 0.000 0.344 53 T C 1.302 176.095 174.700 0.156 0.000 1.908 53 T CA 2.671 64.859 62.100 0.147 0.000 3.011 53 T CB -1.437 67.481 68.868 0.084 0.000 2.298 53 T HN 2.002 nan 8.240 nan 0.000 0.992 54 N N -0.730 118.052 118.700 0.136 0.000 1.938 54 N HA 0.111 4.850 4.740 -0.000 0.000 0.225 54 N C -0.580 174.995 175.510 0.108 0.000 1.400 54 N CA -0.382 52.740 53.050 0.120 0.000 0.772 54 N CB 0.205 38.744 38.487 0.086 0.000 1.124 54 N HN 0.192 nan 8.380 nan 0.000 0.513 55 N N 1.552 120.318 118.700 0.109 0.000 2.492 55 N HA 0.028 4.768 4.740 -0.000 0.000 0.260 55 N C -0.709 174.857 175.510 0.093 0.000 1.215 55 N CA 0.112 53.216 53.050 0.090 0.000 0.923 55 N CB 1.149 39.687 38.487 0.084 0.000 1.092 55 N HN 0.325 nan 8.380 nan 0.000 0.448 56 R N 1.492 122.038 120.500 0.077 0.000 2.265 56 R HA 0.403 4.743 4.340 -0.000 0.000 0.328 56 R C -0.389 175.945 176.300 0.057 0.000 0.969 56 R CA -0.617 55.528 56.100 0.075 0.000 0.832 56 R CB 0.666 31.015 30.300 0.081 0.000 1.139 56 R HN 0.626 nan 8.270 nan 0.000 0.457 57 A N 5.948 128.795 122.820 0.045 0.000 2.547 57 A HA 0.145 4.465 4.320 -0.000 0.000 0.233 57 A C -1.932 175.671 177.584 0.032 0.000 1.067 57 A CA -0.863 51.193 52.037 0.031 0.000 0.763 57 A CB -0.256 18.753 19.000 0.016 0.000 1.007 57 A HN 0.645 nan 8.150 nan 0.000 0.506 58 P HA 0.202 nan 4.420 nan 0.000 0.263 58 P C 0.604 177.921 177.300 0.028 0.000 1.247 58 P CA 1.333 64.450 63.100 0.028 0.000 0.876 58 P CB 0.062 31.776 31.700 0.022 0.000 0.928 59 G N 1.975 110.796 108.800 0.036 0.000 2.143 59 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.175 59 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.175 59 G C -0.236 174.696 174.900 0.054 0.000 1.004 59 G CA -0.469 44.655 45.100 0.040 0.000 0.671 59 G HN 0.475 nan 8.290 nan 0.000 0.512 60 V N 1.785 121.736 119.914 0.062 0.000 2.406 60 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 60 V C -1.466 174.745 176.094 0.196 0.000 1.043 60 V CA -1.548 60.805 62.300 0.088 0.000 0.915 60 V CB 1.327 33.162 31.823 0.020 0.000 0.988 60 V HN 0.134 nan 8.190 nan 0.000 0.466 61 P HA -0.113 nan 4.420 nan 0.000 0.255 61 P C 0.916 178.343 177.300 0.212 0.000 1.141 61 P CA 0.724 63.978 63.100 0.257 0.000 0.767 61 P CB 0.419 32.306 31.700 0.311 0.000 0.726 62 A N 5.966 128.846 122.820 0.100 0.000 1.985 62 A HA -0.320 4.000 4.320 -0.000 0.000 0.223 62 A C 2.043 179.639 177.584 0.020 0.000 1.189 62 A CA 2.250 54.324 52.037 0.061 0.000 0.658 62 A CB -0.899 18.118 19.000 0.028 0.000 0.820 62 A HN 0.700 nan 8.150 nan 0.000 0.464 63 R N -2.066 118.395 120.500 -0.065 0.000 2.261 63 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 63 R C -0.349 175.805 176.300 -0.243 0.000 1.141 63 R CA 0.981 56.968 56.100 -0.188 0.000 1.001 63 R CB -0.710 29.408 30.300 -0.305 0.000 0.866 63 R HN 0.352 nan 8.270 nan 0.000 0.468 64 F N 2.359 122.284 119.950 -0.043 0.000 2.439 64 F HA 0.220 4.747 4.527 -0.000 0.000 0.356 64 F C 0.238 176.003 175.800 -0.058 0.000 1.161 64 F CA -0.023 57.936 58.000 -0.068 0.000 1.151 64 F CB 0.845 39.820 39.000 -0.042 0.000 1.222 64 F HN -0.025 nan 8.300 nan 0.000 0.558 65 S N 1.204 116.948 115.700 0.074 0.000 2.766 65 S HA 0.962 5.432 4.470 -0.000 0.000 0.307 65 S C 0.016 174.625 174.600 0.015 0.000 1.121 65 S CA -0.786 57.438 58.200 0.040 0.000 0.980 65 S CB 2.007 65.207 63.200 -0.001 0.000 1.159 65 S HN 0.821 nan 8.310 nan 0.000 0.546 66 G N 0.316 109.138 108.800 0.037 0.000 2.380 66 G HA2 0.490 4.450 3.960 -0.000 0.000 0.305 66 G HA3 0.490 4.450 3.960 -0.000 0.000 0.305 66 G C -1.116 173.855 174.900 0.118 0.000 1.672 66 G CA -0.096 45.039 45.100 0.058 0.000 0.904 66 G HN 1.261 nan 8.290 nan 0.000 0.686 67 S N 0.263 116.042 115.700 0.131 0.000 2.627 67 S HA 0.652 5.122 4.470 -0.000 0.000 0.268 67 S C -0.776 173.893 174.600 0.115 0.000 1.130 67 S CA -1.109 57.163 58.200 0.120 0.000 0.819 67 S CB 0.716 63.960 63.200 0.074 0.000 1.100 67 S HN 1.075 nan 8.310 nan 0.000 0.465 68 L N 1.187 122.462 121.223 0.086 0.000 2.455 68 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 68 L C -0.527 176.371 176.870 0.048 0.000 1.174 68 L CA 0.123 55.001 54.840 0.063 0.000 0.869 68 L CB -0.097 41.980 42.059 0.029 0.000 1.130 68 L HN 0.567 nan 8.230 nan 0.000 0.474 69 I N 3.234 123.832 120.570 0.046 0.000 2.563 69 I HA 0.474 4.644 4.170 -0.000 0.000 0.281 69 I C 0.448 176.581 176.117 0.028 0.000 1.110 69 I CA -0.272 61.049 61.300 0.034 0.000 1.073 69 I CB 1.460 39.482 38.000 0.036 0.000 1.215 69 I HN 0.874 nan 8.210 nan 0.000 0.460 70 G N 5.400 114.211 108.800 0.017 0.000 2.545 70 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 70 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 70 G C 0.097 175.000 174.900 0.005 0.000 1.314 70 G CA 0.097 45.204 45.100 0.012 0.000 0.906 70 G HN 0.758 nan 8.290 nan 0.000 0.563 71 D N 0.990 121.392 120.400 0.002 0.000 2.323 71 D HA 0.136 4.775 4.640 -0.000 0.000 0.239 71 D C 0.748 177.039 176.300 -0.015 0.000 1.129 71 D CA 1.077 55.071 54.000 -0.011 0.000 0.865 71 D CB -0.069 40.727 40.800 -0.007 0.000 0.913 71 D HN 0.812 nan 8.370 nan 0.000 0.517 72 K N -0.751 119.651 120.400 0.003 0.000 2.533 72 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 72 K C -1.425 175.203 176.600 0.047 0.000 0.985 72 K CA -1.011 55.286 56.287 0.018 0.000 0.876 72 K CB 1.631 34.158 32.500 0.046 0.000 1.452 72 K HN -0.097 nan 8.250 nan 0.000 0.439 73 A N 0.293 123.161 122.820 0.079 0.000 2.294 73 A HA 0.877 5.197 4.320 -0.000 0.000 0.330 73 A C -0.888 176.858 177.584 0.270 0.000 1.133 73 A CA -0.203 51.923 52.037 0.148 0.000 0.836 73 A CB 1.100 20.181 19.000 0.135 0.000 1.190 73 A HN 1.058 nan 8.150 nan 0.000 0.492 74 A N 0.102 123.110 122.820 0.313 0.000 2.587 74 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 74 A C -1.529 176.149 177.584 0.157 0.000 1.087 74 A CA -0.445 51.769 52.037 0.296 0.000 0.692 74 A CB 1.211 20.280 19.000 0.115 0.000 1.291 74 A HN 1.653 nan 8.150 nan 0.000 0.407 75 L N 0.477 121.517 121.223 -0.304 0.000 2.325 75 L HA 0.817 5.157 4.340 -0.000 0.000 0.278 75 L C -0.282 176.349 176.870 -0.400 0.000 1.023 75 L CA 0.371 54.783 54.840 -0.713 0.000 0.811 75 L CB 2.024 42.974 42.059 -1.848 0.000 1.249 75 L HN 0.698 nan 8.230 nan 0.000 0.431 76 T N 5.841 120.245 114.554 -0.249 0.000 2.856 76 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 76 T C -0.442 174.146 174.700 -0.186 0.000 1.008 76 T CA -0.158 61.836 62.100 -0.176 0.000 0.997 76 T CB 1.110 69.918 68.868 -0.101 0.000 0.992 76 T HN 0.439 nan 8.240 nan 0.000 0.454 77 I N 2.661 123.084 120.570 -0.245 0.000 2.466 77 I HA 0.225 4.395 4.170 -0.000 0.000 0.279 77 I C 0.036 175.989 176.117 -0.274 0.000 1.033 77 I CA -0.593 60.476 61.300 -0.384 0.000 1.123 77 I CB 1.606 39.356 38.000 -0.417 0.000 1.237 77 I HN 0.552 nan 8.210 nan 0.000 0.460 78 T N 4.522 118.925 114.554 -0.251 0.000 3.477 78 T HA 0.445 4.795 4.350 -0.000 0.000 0.347 78 T C 0.725 175.326 174.700 -0.165 0.000 1.567 78 T CA -0.323 61.678 62.100 -0.164 0.000 1.169 78 T CB 0.140 68.939 68.868 -0.114 0.000 1.196 78 T HN 0.993 nan 8.240 nan 0.000 0.768 79 G N 1.455 110.157 108.800 -0.162 0.000 2.398 79 G HA2 0.188 4.148 3.960 -0.000 0.000 0.221 79 G HA3 0.188 4.148 3.960 -0.000 0.000 0.221 79 G C 0.170 174.985 174.900 -0.142 0.000 1.112 79 G CA -0.587 44.434 45.100 -0.132 0.000 0.823 79 G HN 0.875 nan 8.290 nan 0.000 0.487 80 A N 0.901 123.643 122.820 -0.130 0.000 2.522 80 A HA 0.347 4.667 4.320 -0.000 0.000 0.275 80 A C 0.977 178.525 177.584 -0.060 0.000 1.058 80 A CA 0.790 52.767 52.037 -0.100 0.000 0.880 80 A CB 0.067 19.030 19.000 -0.061 0.000 0.946 80 A HN 0.501 nan 8.150 nan 0.000 0.526 81 Q N 1.320 121.086 119.800 -0.057 0.000 2.260 81 Q HA 0.229 4.569 4.340 -0.000 0.000 0.238 81 Q C 1.735 177.744 176.000 0.016 0.000 0.948 81 Q CA 0.585 56.376 55.803 -0.020 0.000 0.895 81 Q CB 0.856 29.586 28.738 -0.013 0.000 1.218 81 Q HN 0.879 nan 8.270 nan 0.000 0.470 82 T N -2.397 112.168 114.554 0.018 0.000 2.962 82 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 82 T C 1.121 175.857 174.700 0.061 0.000 1.088 82 T CA 1.440 63.564 62.100 0.040 0.000 1.127 82 T CB -0.015 68.861 68.868 0.012 0.000 0.883 82 T HN 0.722 nan 8.240 nan 0.000 0.493 83 E N 1.161 121.391 120.200 0.050 0.000 2.435 83 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 83 E C 0.849 177.508 176.600 0.099 0.000 1.029 83 E CA 0.523 56.959 56.400 0.061 0.000 0.865 83 E CB -0.174 29.555 29.700 0.048 0.000 0.833 83 E HN 0.408 nan 8.360 nan 0.000 0.510 84 D N 1.775 122.251 120.400 0.127 0.000 2.349 84 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 84 D C -0.053 176.376 176.300 0.215 0.000 1.029 84 D CA 0.305 54.443 54.000 0.230 0.000 0.879 84 D CB -0.017 40.913 40.800 0.216 0.000 0.906 84 D HN 0.362 nan 8.370 nan 0.000 0.528 85 E N 1.032 121.310 120.200 0.130 0.000 2.161 85 E HA 0.288 4.638 4.350 -0.000 0.000 0.263 85 E C -0.539 176.074 176.600 0.022 0.000 1.185 85 E CA -0.263 56.198 56.400 0.102 0.000 0.938 85 E CB 0.182 29.949 29.700 0.112 0.000 1.023 85 E HN 0.127 nan 8.360 nan 0.000 0.433 86 A N 4.445 127.235 122.820 -0.049 0.000 2.438 86 A HA 0.400 4.720 4.320 -0.000 0.000 0.301 86 A C -1.276 176.106 177.584 -0.336 0.000 1.101 86 A CA -0.814 51.098 52.037 -0.209 0.000 0.621 86 A CB 0.658 19.483 19.000 -0.292 0.000 1.350 86 A HN 0.526 nan 8.150 nan 0.000 0.496 87 I N 0.590 120.952 120.570 -0.346 0.000 2.396 87 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 87 I C -1.307 174.589 176.117 -0.368 0.000 0.999 87 I CA -0.220 60.939 61.300 -0.234 0.000 1.310 87 I CB 1.039 38.988 38.000 -0.086 0.000 1.404 87 I HN 0.554 nan 8.210 nan 0.000 0.496 88 Y N 6.250 126.646 120.300 0.159 0.000 2.328 88 Y HA 0.517 5.066 4.550 -0.000 0.000 0.333 88 Y C 0.028 176.132 175.900 0.341 0.000 0.958 88 Y CA -0.518 57.735 58.100 0.254 0.000 1.167 88 Y CB 1.325 39.928 38.460 0.237 0.000 1.151 88 Y HN 0.294 nan 8.280 nan 0.000 0.470 89 I N 4.119 124.963 120.570 0.457 0.000 2.493 89 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 89 I C -0.484 175.784 176.117 0.251 0.000 0.998 89 I CA -0.884 60.608 61.300 0.319 0.000 1.137 89 I CB 1.254 39.374 38.000 0.200 0.000 1.310 89 I HN 0.700 nan 8.210 nan 0.000 0.445 90 c N 3.798 122.392 118.600 -0.011 0.000 2.507 90 c HA 0.945 5.515 4.570 -0.000 0.000 0.319 90 c C -0.036 173.930 174.090 -0.206 0.000 1.208 90 c CA -0.548 55.502 56.329 -0.465 0.000 1.619 90 c CB 0.676 42.394 42.510 -1.319 0.000 2.230 90 c HN 0.852 nan 8.230 nan 0.000 0.492 91 A N 3.879 126.543 122.820 -0.261 0.000 2.342 91 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 91 A C -0.824 176.735 177.584 -0.040 0.000 1.125 91 A CA -0.594 51.255 52.037 -0.313 0.000 0.785 91 A CB 0.690 19.289 19.000 -0.668 0.000 1.221 91 A HN 1.030 nan 8.150 nan 0.000 0.463 92 L N 3.221 124.424 121.223 -0.034 0.000 2.324 92 L HA 0.241 4.580 4.340 -0.000 0.000 0.274 92 L C -0.283 176.627 176.870 0.066 0.000 1.012 92 L CA -0.449 54.480 54.840 0.149 0.000 0.859 92 L CB 1.030 43.180 42.059 0.150 0.000 1.224 92 L HN 0.865 nan 8.230 nan 0.000 0.429 93 W N 5.322 126.625 121.300 0.006 0.000 2.417 93 W HA 0.022 4.682 4.660 -0.000 0.000 0.332 93 W C -1.003 175.579 176.519 0.104 0.000 1.413 93 W CA 0.316 57.394 57.345 -0.445 0.000 1.299 93 W CB 0.377 29.452 29.460 -0.642 0.000 1.304 93 W HN 0.490 nan 8.180 nan 0.000 0.565 94 F N 6.478 125.931 119.950 -0.828 0.000 2.879 94 F HA 0.045 4.572 4.527 -0.000 0.000 0.354 94 F C 0.671 175.942 175.800 -0.881 0.000 1.291 94 F CA -0.193 57.422 58.000 -0.643 0.000 1.238 94 F CB -0.140 38.624 39.000 -0.394 0.000 1.005 94 F HN 0.397 nan 8.300 nan 0.000 0.508 95 S N 1.089 115.985 115.700 -1.341 0.000 3.223 95 S HA -0.326 4.143 4.470 -0.000 0.000 0.856 95 S C 0.518 174.513 174.600 -1.007 0.000 1.073 95 S CA 0.285 57.911 58.200 -0.957 0.000 1.177 95 S CB -0.917 62.119 63.200 -0.274 0.000 0.847 95 S HN 0.965 nan 8.310 nan 0.000 0.266 96 N N 0.903 119.049 118.700 -0.923 0.000 2.946 96 N HA -0.336 4.404 4.740 -0.000 0.000 0.207 96 N C -0.172 174.948 175.510 -0.651 0.000 0.906 96 N CA 2.702 55.435 53.050 -0.529 0.000 1.035 96 N CB -1.464 36.840 38.487 -0.305 0.000 0.998 96 N HN 1.901 nan 8.380 nan 0.000 0.595 97 Q N -1.742 117.309 119.800 -1.249 0.000 3.011 97 Q HA 0.509 4.849 4.340 -0.000 0.000 0.299 97 Q C -1.622 173.934 176.000 -0.740 0.000 0.891 97 Q CA -0.857 54.540 55.803 -0.675 0.000 0.792 97 Q CB 0.100 28.650 28.738 -0.314 0.000 1.601 97 Q HN 0.024 nan 8.270 nan 0.000 0.462 98 F N 0.516 120.285 119.950 -0.302 0.000 2.458 98 F HA 0.684 5.211 4.527 -0.000 0.000 0.330 98 F C -0.033 175.332 175.800 -0.726 0.000 1.082 98 F CA -0.789 56.929 58.000 -0.471 0.000 0.995 98 F CB 1.502 40.181 39.000 -0.536 0.000 1.170 98 F HN 0.359 nan 8.300 nan 0.000 0.478 99 I N 2.363 122.555 120.570 -0.629 0.000 2.603 99 I HA 0.411 4.581 4.170 -0.000 0.000 0.300 99 I C -1.060 174.675 176.117 -0.636 0.000 1.017 99 I CA -0.757 60.205 61.300 -0.563 0.000 1.098 99 I CB 1.902 39.552 38.000 -0.583 0.000 1.279 99 I HN 0.360 nan 8.210 nan 0.000 0.437 100 F N 1.431 121.317 119.950 -0.106 0.000 2.538 100 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 100 F C 0.842 176.606 175.800 -0.061 0.000 1.066 100 F CA -0.733 57.214 58.000 -0.088 0.000 0.946 100 F CB 1.645 40.600 39.000 -0.076 0.000 1.199 100 F HN 0.363 nan 8.300 nan 0.000 0.473 101 G N -0.074 108.820 108.800 0.158 0.000 2.400 101 G HA2 0.368 4.328 3.960 -0.000 0.000 0.301 101 G HA3 0.368 4.328 3.960 -0.000 0.000 0.301 101 G C 0.706 175.687 174.900 0.134 0.000 1.154 101 G CA -0.138 45.026 45.100 0.107 0.000 0.852 101 G HN 0.806 nan 8.290 nan 0.000 0.511 102 S N 0.909 116.675 115.700 0.110 0.000 2.400 102 S HA 0.147 4.617 4.470 -0.000 0.000 0.234 102 S C 1.379 176.052 174.600 0.122 0.000 1.049 102 S CA 1.045 59.307 58.200 0.103 0.000 1.039 102 S CB -0.665 62.587 63.200 0.087 0.000 0.856 102 S HN 2.456 nan 8.310 nan 0.000 0.465 103 G N -1.016 107.875 108.800 0.151 0.000 2.592 103 G HA2 0.239 4.199 3.960 -0.000 0.000 0.685 103 G HA3 0.239 4.199 3.960 -0.000 0.000 0.685 103 G C -0.811 174.205 174.900 0.192 0.000 1.278 103 G CA -0.565 44.647 45.100 0.187 0.000 0.822 103 G HN 0.446 nan 8.290 nan 0.000 0.652 104 T N 2.368 117.076 114.554 0.256 0.000 2.821 104 T HA 0.457 4.807 4.350 -0.000 0.000 0.307 104 T C 0.389 175.217 174.700 0.213 0.000 1.034 104 T CA -0.576 61.667 62.100 0.238 0.000 0.953 104 T CB 0.916 69.959 68.868 0.292 0.000 0.968 104 T HN 0.601 nan 8.240 nan 0.000 0.462 105 K N 2.471 122.952 120.400 0.136 0.000 2.412 105 K HA 0.372 4.692 4.320 -0.000 0.000 0.284 105 K C -0.283 176.386 176.600 0.115 0.000 1.046 105 K CA -0.350 55.993 56.287 0.092 0.000 0.999 105 K CB 0.566 33.101 32.500 0.059 0.000 0.941 105 K HN 0.287 nan 8.250 nan 0.000 0.474 106 V N 2.882 122.867 119.914 0.118 0.000 2.630 106 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 106 V C -0.160 175.994 176.094 0.099 0.000 1.046 106 V CA -0.520 61.873 62.300 0.154 0.000 0.934 106 V CB 2.112 34.123 31.823 0.314 0.000 1.003 106 V HN 0.792 nan 8.190 nan 0.000 0.451 107 T N 3.381 117.992 114.554 0.094 0.000 2.928 107 T HA 0.647 4.996 4.350 -0.000 0.000 0.296 107 T C -0.599 174.152 174.700 0.085 0.000 1.000 107 T CA -0.324 61.822 62.100 0.078 0.000 0.989 107 T CB 1.704 70.601 68.868 0.048 0.000 1.005 107 T HN 0.358 nan 8.240 nan 0.000 0.442 113 S N 2.200 118.096 115.700 0.327 0.000 2.557 113 S HA 0.566 5.036 4.470 -0.000 0.000 0.291 113 S C -0.844 173.919 174.600 0.271 0.000 1.116 113 S CA -0.308 58.038 58.200 0.244 0.000 0.992 113 S CB 1.258 64.566 63.200 0.180 0.000 1.028 113 S HN 0.491 nan 8.310 nan 0.000 0.484 114 S N 5.332 121.151 115.700 0.199 0.000 2.564 114 S HA 0.403 4.873 4.470 -0.000 0.000 0.278 114 S C -2.303 172.317 174.600 0.033 0.000 1.333 114 S CA -0.738 57.548 58.200 0.143 0.000 1.048 114 S CB 0.595 63.839 63.200 0.073 0.000 0.900 114 S HN 0.667 nan 8.310 nan 0.000 0.505 115 P HA 0.205 nan 4.420 nan 0.000 0.274 115 P C -1.016 176.242 177.300 -0.069 0.000 1.231 115 P CA -0.449 62.590 63.100 -0.102 0.000 0.790 115 P CB 0.655 32.080 31.700 -0.459 0.000 0.951 116 S N 1.112 116.799 115.700 -0.021 0.000 2.422 116 S HA 0.293 4.763 4.470 -0.000 0.000 0.308 116 S C 0.138 174.702 174.600 -0.059 0.000 1.097 116 S CA -0.594 57.587 58.200 -0.032 0.000 1.099 116 S CB 0.503 63.703 63.200 0.000 0.000 0.976 116 S HN 0.198 nan 8.310 nan 0.000 0.471 117 V N 3.787 123.645 119.914 -0.094 0.000 2.607 117 V HA 0.484 4.604 4.120 -0.000 0.000 0.289 117 V C 0.244 176.277 176.094 -0.102 0.000 1.053 117 V CA 0.020 62.250 62.300 -0.118 0.000 0.996 117 V CB 1.841 33.572 31.823 -0.154 0.000 0.995 117 V HN 0.872 nan 8.190 nan 0.000 0.476 118 T N 6.108 120.602 114.554 -0.099 0.000 3.066 118 T HA 0.418 4.768 4.350 -0.000 0.000 0.318 118 T C -0.724 173.896 174.700 -0.132 0.000 0.979 118 T CA -0.366 61.654 62.100 -0.134 0.000 1.025 118 T CB 0.509 69.315 68.868 -0.103 0.000 1.002 118 T HN 0.242 nan 8.240 nan 0.000 0.453 119 L N 3.111 124.233 121.223 -0.167 0.000 2.379 119 L HA 0.673 5.013 4.340 -0.000 0.000 0.269 119 L C -0.702 176.062 176.870 -0.176 0.000 1.084 119 L CA -0.486 54.319 54.840 -0.059 0.000 0.802 119 L CB 0.907 42.966 42.059 0.000 0.000 1.175 119 L HN 0.573 nan 8.230 nan 0.000 0.448 120 F N 2.009 122.005 119.950 0.075 0.000 2.574 120 F HA 0.459 4.986 4.527 -0.000 0.000 0.313 120 F C -2.049 173.747 175.800 -0.007 0.000 1.130 120 F CA -1.559 56.464 58.000 0.038 0.000 0.936 120 F CB 2.226 41.241 39.000 0.026 0.000 1.219 120 F HN 0.269 nan 8.300 nan 0.000 0.445 121 P HA 0.320 nan 4.420 nan 0.000 0.278 121 P C -2.779 174.365 177.300 -0.260 0.000 1.266 121 P CA -1.732 61.306 63.100 -0.104 0.000 0.807 121 P CB 0.357 32.092 31.700 0.058 0.000 1.094 122 P HA 0.017 nan 4.420 nan 0.000 0.266 122 P C 0.254 177.391 177.300 -0.272 0.000 1.193 122 P CA 0.441 63.231 63.100 -0.517 0.000 0.770 122 P CB 0.149 31.337 31.700 -0.854 0.000 0.836 123 S N 1.551 117.136 115.700 -0.191 0.000 2.565 123 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 123 S C 1.381 175.926 174.600 -0.091 0.000 1.326 123 S CA -0.239 57.892 58.200 -0.115 0.000 1.045 123 S CB 0.045 63.178 63.200 -0.110 0.000 0.918 123 S HN 0.395 nan 8.310 nan 0.000 0.505 124 S N 4.219 119.893 115.700 -0.043 0.000 2.359 124 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 124 S C 1.672 176.255 174.600 -0.028 0.000 1.039 124 S CA 1.782 59.973 58.200 -0.016 0.000 1.042 124 S CB -0.665 62.538 63.200 0.005 0.000 0.915 124 S HN 0.883 nan 8.310 nan 0.000 0.439 125 E N 1.227 121.405 120.200 -0.036 0.000 2.070 125 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 125 E C 2.234 178.805 176.600 -0.049 0.000 1.004 125 E CA 1.385 57.763 56.400 -0.038 0.000 0.805 125 E CB -0.286 29.388 29.700 -0.043 0.000 0.744 125 E HN 0.701 nan 8.360 nan 0.000 0.451 126 E N 1.107 121.263 120.200 -0.072 0.000 2.106 126 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 126 E C 2.297 178.852 176.600 -0.076 0.000 0.984 126 E CA 0.441 56.790 56.400 -0.085 0.000 0.806 126 E CB -0.004 29.624 29.700 -0.121 0.000 0.750 126 E HN 0.211 nan 8.360 nan 0.000 0.458 127 L N 0.992 122.170 121.223 -0.075 0.000 2.042 127 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 127 L C 2.739 179.604 176.870 -0.007 0.000 1.076 127 L CA 1.758 56.574 54.840 -0.040 0.000 0.749 127 L CB -0.545 41.510 42.059 -0.006 0.000 0.893 127 L HN 0.310 nan 8.230 nan 0.000 0.432 128 E N -0.172 120.023 120.200 -0.008 0.000 2.187 128 E HA -0.240 4.109 4.350 -0.000 0.000 0.199 128 E C 1.310 177.907 176.600 -0.006 0.000 1.004 128 E CA 1.716 58.115 56.400 -0.001 0.000 0.813 128 E CB 0.060 29.757 29.700 -0.005 0.000 0.736 128 E HN 0.412 nan 8.360 nan 0.000 0.468 129 T N 0.516 115.059 114.554 -0.019 0.000 3.252 129 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 129 T C 0.165 174.855 174.700 -0.016 0.000 1.123 129 T CA 0.478 62.565 62.100 -0.021 0.000 1.006 129 T CB -0.430 68.417 68.868 -0.035 0.000 0.992 129 T HN 0.393 nan 8.240 nan 0.000 0.547 130 N N 0.341 119.038 118.700 -0.005 0.000 2.753 130 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 130 N C -0.452 175.056 175.510 -0.003 0.000 1.097 130 N CA 0.624 53.678 53.050 0.008 0.000 0.786 130 N CB -0.231 38.262 38.487 0.011 0.000 1.137 130 N HN 0.247 nan 8.380 nan 0.000 0.566 131 K N 0.525 120.906 120.400 -0.031 0.000 2.221 131 K HA 0.799 5.119 4.320 -0.000 0.000 0.243 131 K C -0.504 176.037 176.600 -0.098 0.000 0.968 131 K CA -0.396 55.856 56.287 -0.058 0.000 0.846 131 K CB 2.089 34.546 32.500 -0.072 0.000 1.141 131 K HN 0.129 nan 8.250 nan 0.000 0.434 132 A N 1.292 124.032 122.820 -0.135 0.000 2.497 132 A HA 0.428 4.748 4.320 -0.000 0.000 0.280 132 A C -1.013 176.411 177.584 -0.267 0.000 1.065 132 A CA -0.606 51.284 52.037 -0.245 0.000 0.781 132 A CB 0.822 19.669 19.000 -0.255 0.000 1.289 132 A HN 0.457 nan 8.150 nan 0.000 0.415 133 T N 4.308 118.698 114.554 -0.273 0.000 2.770 133 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 133 T C -0.209 174.359 174.700 -0.219 0.000 0.997 133 T CA -0.381 61.587 62.100 -0.221 0.000 0.949 133 T CB 0.380 69.151 68.868 -0.162 0.000 0.941 133 T HN 0.435 nan 8.240 nan 0.000 0.457 134 L N 4.498 125.559 121.223 -0.271 0.000 2.319 134 L HA 0.398 4.738 4.340 -0.000 0.000 0.280 134 L C 0.064 176.958 176.870 0.040 0.000 1.099 134 L CA -0.172 54.558 54.840 -0.183 0.000 0.828 134 L CB 0.797 42.662 42.059 -0.324 0.000 1.150 134 L HN 0.397 nan 8.230 nan 0.000 0.442 135 V N 3.424 123.465 119.914 0.212 0.000 2.398 135 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 135 V C 0.013 176.290 176.094 0.305 0.000 1.026 135 V CA -0.601 61.859 62.300 0.267 0.000 0.868 135 V CB 1.938 33.941 31.823 0.300 0.000 0.982 135 V HN 0.905 nan 8.190 nan 0.000 0.443 136 c N 5.624 124.357 118.600 0.221 0.000 2.321 136 c HA 0.643 5.213 4.570 -0.000 0.000 0.323 136 c C 0.650 174.741 174.090 0.002 0.000 1.191 136 c CA -0.392 56.006 56.329 0.115 0.000 1.455 136 c CB -0.084 42.449 42.510 0.039 0.000 2.083 136 c HN 0.994 nan 8.230 nan 0.000 0.442 137 T N 4.378 118.952 114.554 0.033 0.000 2.753 137 T HA 0.555 4.904 4.350 -0.000 0.000 0.297 137 T C -0.352 174.353 174.700 0.010 0.000 0.981 137 T CA -0.347 61.774 62.100 0.034 0.000 0.956 137 T CB 0.222 69.157 68.868 0.112 0.000 0.936 137 T HN 0.574 nan 8.240 nan 0.000 0.463 138 I N 4.700 125.269 120.570 -0.001 0.000 2.325 138 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 138 I C 0.881 177.106 176.117 0.179 0.000 1.019 138 I CA -0.384 60.900 61.300 -0.027 0.000 1.302 138 I CB 0.815 38.705 38.000 -0.182 0.000 1.401 138 I HN 0.840 nan 8.210 nan 0.000 0.485 139 T N 0.103 114.768 114.554 0.185 0.000 2.804 139 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 139 T C -0.053 174.857 174.700 0.350 0.000 1.099 139 T CA -0.772 61.509 62.100 0.302 0.000 1.011 139 T CB 1.695 70.648 68.868 0.143 0.000 1.291 139 T HN 0.600 nan 8.240 nan 0.000 0.523 140 D N 0.406 120.939 120.400 0.221 0.000 2.811 140 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 140 D C -0.534 175.906 176.300 0.233 0.000 1.157 140 D CA 1.029 55.125 54.000 0.160 0.000 0.716 140 D CB -1.183 39.680 40.800 0.105 0.000 1.077 140 D HN 0.559 nan 8.370 nan 0.000 0.428 141 F N -0.737 119.226 119.950 0.022 0.000 2.522 141 F HA 0.737 5.264 4.527 -0.000 0.000 0.324 141 F C -0.765 175.152 175.800 0.195 0.000 1.077 141 F CA -1.512 56.466 58.000 -0.038 0.000 0.944 141 F CB 1.335 40.106 39.000 -0.382 0.000 1.175 141 F HN -0.115 nan 8.300 nan 0.000 0.468 142 Y N 2.977 123.381 120.300 0.173 0.000 2.480 142 Y HA 0.496 5.046 4.550 -0.000 0.000 0.329 142 Y C -3.040 173.049 175.900 0.314 0.000 1.127 142 Y CA -2.607 55.603 58.100 0.182 0.000 1.037 142 Y CB 2.358 40.918 38.460 0.167 0.000 1.320 142 Y HN 0.579 nan 8.280 nan 0.000 0.446 143 P HA 0.169 nan 4.420 nan 0.000 0.272 143 P C -0.058 176.999 177.300 -0.404 0.000 1.230 143 P CA 0.028 62.854 63.100 -0.457 0.000 0.788 143 P CB 0.902 32.422 31.700 -0.300 0.000 0.949 144 G N 0.484 108.545 108.800 -1.232 0.000 2.716 144 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 144 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 144 G C -0.553 174.069 174.900 -0.463 0.000 0.811 144 G CA -0.104 44.197 45.100 -1.333 0.000 1.758 144 G HN 0.482 nan 8.290 nan 0.000 0.512 145 V N 3.835 123.756 119.914 0.011 0.000 2.795 145 V HA 0.467 4.587 4.120 -0.000 0.000 0.272 145 V C -0.668 175.536 176.094 0.184 0.000 1.130 145 V CA -0.412 61.920 62.300 0.053 0.000 0.931 145 V CB 1.186 32.974 31.823 -0.059 0.000 1.062 145 V HN 0.901 nan 8.190 nan 0.000 0.476 146 V N 2.911 122.904 119.914 0.131 0.000 3.158 146 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 146 V C -0.274 175.817 176.094 -0.005 0.000 1.181 146 V CA -0.628 61.693 62.300 0.035 0.000 1.054 146 V CB 2.223 33.935 31.823 -0.185 0.000 1.085 146 V HN 0.699 nan 8.190 nan 0.000 0.446 147 T N 1.854 116.387 114.554 -0.035 0.000 2.985 147 T HA 0.550 4.900 4.350 -0.000 0.000 0.315 147 T C -0.555 174.114 174.700 -0.052 0.000 1.001 147 T CA -0.199 61.886 62.100 -0.026 0.000 1.016 147 T CB 1.030 69.888 68.868 -0.017 0.000 0.993 147 T HN 1.399 nan 8.240 nan 0.000 0.454 148 V N 1.380 121.269 119.914 -0.042 0.000 2.481 148 V HA 0.779 4.899 4.120 -0.000 0.000 0.286 148 V C -0.977 175.107 176.094 -0.017 0.000 1.042 148 V CA -0.457 61.797 62.300 -0.076 0.000 0.928 148 V CB 1.561 33.334 31.823 -0.084 0.000 0.986 148 V HN 0.726 nan 8.190 nan 0.000 0.462 149 D N 3.863 124.216 120.400 -0.077 0.000 2.671 149 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 149 D C -1.423 174.841 176.300 -0.061 0.000 1.114 149 D CA 0.112 54.119 54.000 0.012 0.000 0.858 149 D CB 2.040 42.841 40.800 0.001 0.000 1.544 149 D HN 0.721 nan 8.370 nan 0.000 0.471 150 W N 1.036 122.347 121.300 0.018 0.000 2.606 150 W HA 0.411 5.071 4.660 -0.000 0.000 0.332 150 W C 0.323 176.868 176.519 0.042 0.000 1.052 150 W CA -0.560 56.809 57.345 0.040 0.000 1.223 150 W CB 1.675 31.170 29.460 0.058 0.000 1.383 150 W HN -0.099 nan 8.180 nan 0.000 0.524 151 K N 1.627 122.177 120.400 0.251 0.000 2.375 151 K HA 0.723 5.043 4.320 -0.000 0.000 0.249 151 K C -1.496 175.186 176.600 0.137 0.000 0.942 151 K CA -1.086 55.289 56.287 0.147 0.000 0.806 151 K CB 2.596 35.127 32.500 0.052 0.000 1.227 151 K HN 0.141 nan 8.250 nan 0.000 0.430 152 V N 2.603 122.528 119.914 0.018 0.000 2.443 152 V HA 0.147 4.267 4.120 -0.000 0.000 0.293 152 V C -0.713 175.295 176.094 -0.143 0.000 1.021 152 V CA -0.709 61.464 62.300 -0.212 0.000 0.848 152 V CB 1.347 32.981 31.823 -0.314 0.000 0.998 152 V HN 0.878 nan 8.190 nan 0.000 0.424 153 D N 4.180 124.476 120.400 -0.173 0.000 2.746 153 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 153 D C 1.413 177.692 176.300 -0.035 0.000 1.129 153 D CA 1.857 55.813 54.000 -0.073 0.000 0.691 153 D CB -1.135 39.666 40.800 0.002 0.000 1.077 153 D HN 1.417 nan 8.370 nan 0.000 0.432 154 G N -1.412 107.367 108.800 -0.035 0.000 2.228 154 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.270 154 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.270 154 G C 0.580 175.481 174.900 0.001 0.000 0.976 154 G CA 0.984 46.076 45.100 -0.014 0.000 0.636 154 G HN 0.572 nan 8.290 nan 0.000 0.542 155 T N 4.007 118.565 114.554 0.007 0.000 2.799 155 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 155 T C -1.959 172.766 174.700 0.041 0.000 0.973 155 T CA -0.723 61.392 62.100 0.024 0.000 1.035 155 T CB 2.493 71.380 68.868 0.032 0.000 0.932 155 T HN 0.207 nan 8.240 nan 0.000 0.469 156 P HA 0.253 nan 4.420 nan 0.000 0.271 156 P C -0.774 176.575 177.300 0.082 0.000 1.218 156 P CA -0.378 62.765 63.100 0.072 0.000 0.780 156 P CB 0.738 32.472 31.700 0.056 0.000 0.901 157 V N -0.584 119.400 119.914 0.116 0.000 2.656 157 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 157 V C 0.610 176.765 176.094 0.101 0.000 1.051 157 V CA -0.391 61.970 62.300 0.101 0.000 0.893 157 V CB 1.322 33.209 31.823 0.107 0.000 0.999 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 T N 1.960 116.556 114.554 0.069 0.000 3.046 158 T HA 0.086 4.436 4.350 -0.000 0.000 0.242 158 T C 0.762 175.486 174.700 0.039 0.000 1.018 158 T CA 0.571 62.707 62.100 0.060 0.000 1.131 158 T CB -0.074 68.823 68.868 0.047 0.000 0.904 158 T HN 0.918 nan 8.240 nan 0.000 0.459 159 Q N 1.641 121.457 119.800 0.027 0.000 2.293 159 Q HA 0.458 4.798 4.340 -0.000 0.000 0.251 159 Q C 0.890 176.877 176.000 -0.021 0.000 0.930 159 Q CA 0.157 55.965 55.803 0.008 0.000 0.893 159 Q CB 0.447 29.192 28.738 0.013 0.000 1.215 159 Q HN 0.470 nan 8.270 nan 0.000 0.425 160 G N -0.326 108.454 108.800 -0.034 0.000 2.136 160 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.242 160 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.242 160 G C 0.061 174.888 174.900 -0.121 0.000 0.989 160 G CA 0.427 45.484 45.100 -0.072 0.000 0.682 160 G HN 1.130 nan 8.290 nan 0.000 0.522 161 M N -0.337 119.212 119.600 -0.086 0.000 2.227 161 M HA 0.889 5.369 4.480 -0.000 0.000 0.335 161 M C -0.317 175.986 176.300 0.006 0.000 1.053 161 M CA -0.676 54.561 55.300 -0.106 0.000 0.973 161 M CB 1.262 33.822 32.600 -0.065 0.000 1.623 161 M HN 0.228 nan 8.290 nan 0.000 0.434 162 E N 1.754 121.984 120.200 0.051 0.000 2.191 162 E HA 0.773 5.123 4.350 -0.000 0.000 0.263 162 E C -1.048 175.647 176.600 0.158 0.000 0.881 162 E CA -0.109 56.365 56.400 0.124 0.000 0.757 162 E CB 1.876 31.680 29.700 0.173 0.000 1.147 162 E HN 0.793 nan 8.360 nan 0.000 0.414 163 T N 2.481 117.110 114.554 0.125 0.000 2.812 163 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 163 T C 0.264 175.023 174.700 0.098 0.000 0.990 163 T CA -0.819 61.342 62.100 0.103 0.000 0.960 163 T CB 1.208 70.136 68.868 0.100 0.000 0.948 163 T HN 0.588 nan 8.240 nan 0.000 0.438 164 T N 1.798 116.409 114.554 0.094 0.000 2.732 164 T HA 0.298 4.648 4.350 -0.000 0.000 0.365 164 T C 0.155 174.910 174.700 0.093 0.000 1.077 164 T CA -0.225 61.935 62.100 0.101 0.000 1.044 164 T CB 0.251 69.183 68.868 0.106 0.000 1.220 164 T HN 0.395 nan 8.240 nan 0.000 0.517 165 Q N 0.790 120.645 119.800 0.091 0.000 2.306 165 Q HA 0.563 4.902 4.340 -0.000 0.000 0.265 165 Q C -2.666 173.403 176.000 0.117 0.000 1.022 165 Q CA -2.303 53.553 55.803 0.088 0.000 0.853 165 Q CB 1.571 30.347 28.738 0.063 0.000 1.327 165 Q HN 0.484 nan 8.270 nan 0.000 0.449 166 P HA 0.134 nan 4.420 nan 0.000 0.267 166 P C -1.171 176.223 177.300 0.157 0.000 1.200 166 P CA 0.092 63.315 63.100 0.204 0.000 0.772 166 P CB 0.760 32.580 31.700 0.200 0.000 0.855 167 S N 1.609 117.359 115.700 0.084 0.000 2.647 167 S HA 0.305 4.775 4.470 -0.000 0.000 0.300 167 S C -0.455 174.005 174.600 -0.233 0.000 1.129 167 S CA -0.732 57.441 58.200 -0.045 0.000 1.029 167 S CB 0.956 64.135 63.200 -0.034 0.000 1.007 167 S HN 0.244 nan 8.310 nan 0.000 0.484 168 K N 2.547 122.694 120.400 -0.421 0.000 2.448 168 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 168 K C 0.019 176.408 176.600 -0.351 0.000 1.009 168 K CA 0.539 56.429 56.287 -0.662 0.000 0.995 168 K CB 0.301 32.459 32.500 -0.570 0.000 0.917 168 K HN 0.542 nan 8.250 nan 0.000 0.481 169 Q N 1.272 120.885 119.800 -0.311 0.000 2.241 169 Q HA 0.155 4.495 4.340 -0.000 0.000 0.262 169 Q C 1.023 176.939 176.000 -0.139 0.000 1.014 169 Q CA -0.280 55.420 55.803 -0.172 0.000 0.885 169 Q CB 1.617 30.280 28.738 -0.124 0.000 1.311 169 Q HN 0.869 nan 8.270 nan 0.000 0.461 170 S N 0.468 116.112 115.700 -0.093 0.000 2.420 170 S HA -0.218 4.251 4.470 -0.000 0.000 0.237 170 S C 0.989 175.551 174.600 -0.064 0.000 1.023 170 S CA 1.823 59.979 58.200 -0.072 0.000 0.991 170 S CB -0.529 62.640 63.200 -0.051 0.000 0.792 170 S HN 0.779 nan 8.310 nan 0.000 0.488 171 N N 1.221 119.883 118.700 -0.063 0.000 2.434 171 N HA 0.076 4.816 4.740 -0.000 0.000 0.196 171 N C 0.200 175.676 175.510 -0.057 0.000 1.183 171 N CA 0.351 53.371 53.050 -0.050 0.000 0.849 171 N CB -0.889 37.577 38.487 -0.035 0.000 0.992 171 N HN 0.465 nan 8.380 nan 0.000 0.460 172 N N -0.227 118.426 118.700 -0.078 0.000 2.727 172 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 172 N C -1.558 173.943 175.510 -0.014 0.000 1.040 172 N CA 0.835 53.845 53.050 -0.067 0.000 0.712 172 N CB -0.749 37.707 38.487 -0.051 0.000 0.912 172 N HN 0.539 nan 8.380 nan 0.000 0.545 173 K N 0.460 120.809 120.400 -0.084 0.000 2.527 173 K HA 0.290 4.610 4.320 -0.000 0.000 0.260 173 K C -0.980 175.464 176.600 -0.260 0.000 0.937 173 K CA -0.703 55.578 56.287 -0.010 0.000 0.826 173 K CB 1.103 33.612 32.500 0.014 0.000 1.359 173 K HN 0.018 nan 8.250 nan 0.000 0.434 174 Y N 1.764 121.798 120.300 -0.442 0.000 2.334 174 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 174 Y C 0.619 176.032 175.900 -0.811 0.000 1.308 174 Y CA -0.552 57.130 58.100 -0.697 0.000 1.389 174 Y CB 0.917 38.809 38.460 -0.948 0.000 1.328 174 Y HN 0.486 nan 8.280 nan 0.000 0.532 175 M N 0.716 120.175 119.600 -0.236 0.000 2.520 175 M HA 0.943 5.422 4.480 -0.000 0.000 0.280 175 M C -1.952 174.523 176.300 0.291 0.000 1.232 175 M CA -0.805 54.605 55.300 0.182 0.000 0.892 175 M CB 2.673 35.328 32.600 0.091 0.000 1.728 175 M HN 0.667 nan 8.290 nan 0.000 0.475 176 A N 1.097 124.125 122.820 0.347 0.000 2.599 176 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 176 A C -1.273 176.370 177.584 0.098 0.000 1.101 176 A CA -0.127 52.038 52.037 0.214 0.000 0.674 176 A CB 1.618 20.776 19.000 0.264 0.000 1.277 176 A HN 1.413 nan 8.150 nan 0.000 0.419 177 S N -0.391 115.328 115.700 0.031 0.000 2.569 177 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 177 S C -0.633 173.851 174.600 -0.193 0.000 1.111 177 S CA -0.275 57.864 58.200 -0.101 0.000 0.887 177 S CB 1.701 64.823 63.200 -0.130 0.000 1.095 177 S HN 1.751 nan 8.310 nan 0.000 0.476 178 S N 0.574 116.107 115.700 -0.278 0.000 2.548 178 S HA 0.785 5.255 4.470 -0.000 0.000 0.286 178 S C -2.070 172.324 174.600 -0.342 0.000 1.098 178 S CA -0.520 57.608 58.200 -0.121 0.000 0.930 178 S CB 0.715 64.071 63.200 0.260 0.000 1.070 178 S HN 0.625 nan 8.310 nan 0.000 0.480 179 Y N 2.035 122.395 120.300 0.099 0.000 2.446 179 Y HA 0.663 5.213 4.550 -0.000 0.000 0.345 179 Y C -0.514 175.118 175.900 -0.446 0.000 0.984 179 Y CA -0.965 57.065 58.100 -0.116 0.000 1.058 179 Y CB 1.709 40.112 38.460 -0.095 0.000 1.220 179 Y HN 0.527 nan 8.280 nan 0.000 0.455 180 L N 2.983 123.853 121.223 -0.588 0.000 2.345 180 L HA 0.569 4.909 4.340 -0.000 0.000 0.274 180 L C -0.612 176.008 176.870 -0.417 0.000 0.999 180 L CA -0.181 54.174 54.840 -0.808 0.000 0.849 180 L CB 1.003 42.157 42.059 -1.508 0.000 1.220 180 L HN 0.621 nan 8.230 nan 0.000 0.422 181 T N 6.451 120.848 114.554 -0.262 0.000 2.729 181 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 181 T C 0.048 174.659 174.700 -0.149 0.000 0.928 181 T CA -0.037 61.955 62.100 -0.180 0.000 1.045 181 T CB 0.199 68.993 68.868 -0.125 0.000 0.902 181 T HN 0.444 nan 8.240 nan 0.000 0.500 182 L N 2.136 123.277 121.223 -0.137 0.000 2.230 182 L HA 0.709 5.049 4.340 -0.000 0.000 0.255 182 L C 0.664 177.523 176.870 -0.019 0.000 1.039 182 L CA -1.325 53.480 54.840 -0.059 0.000 0.846 182 L CB 2.086 44.119 42.059 -0.042 0.000 1.419 182 L HN 0.577 nan 8.230 nan 0.000 0.435 183 T N -2.677 111.907 114.554 0.049 0.000 2.925 183 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 183 T C 0.917 175.688 174.700 0.117 0.000 1.021 183 T CA -0.069 62.065 62.100 0.057 0.000 1.042 183 T CB 1.840 70.746 68.868 0.063 0.000 1.037 183 T HN 0.661 nan 8.240 nan 0.000 0.481 184 A N 2.326 125.206 122.820 0.100 0.000 1.958 184 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 184 A C 2.477 180.194 177.584 0.221 0.000 1.178 184 A CA 1.319 53.458 52.037 0.169 0.000 0.642 184 A CB -0.691 18.377 19.000 0.113 0.000 0.816 184 A HN 0.816 nan 8.150 nan 0.000 0.453 185 R N -0.520 120.071 120.500 0.151 0.000 2.109 185 R HA -0.149 4.191 4.340 -0.000 0.000 0.227 185 R C 2.544 178.958 176.300 0.189 0.000 1.132 185 R CA 1.623 57.803 56.100 0.134 0.000 0.907 185 R CB -1.636 28.721 30.300 0.094 0.000 0.825 185 R HN 0.529 nan 8.270 nan 0.000 0.432 186 A N 1.880 124.834 122.820 0.223 0.000 1.915 186 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 186 A C 2.150 180.040 177.584 0.510 0.000 1.198 186 A CA 1.904 54.154 52.037 0.356 0.000 0.647 186 A CB -1.378 17.801 19.000 0.299 0.000 0.825 186 A HN 0.742 nan 8.150 nan 0.000 0.456 187 W N 0.781 122.203 121.300 0.202 0.000 2.318 187 W HA -0.247 4.413 4.660 -0.000 0.000 0.313 187 W C 1.697 178.388 176.519 0.287 0.000 1.221 187 W CA 2.100 59.556 57.345 0.186 0.000 1.266 187 W CB -0.183 29.291 29.460 0.024 0.000 1.150 187 W HN 0.582 nan 8.180 nan 0.000 0.496 188 E N -0.197 119.987 120.200 -0.028 0.000 2.230 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 188 E C 2.196 178.741 176.600 -0.092 0.000 0.987 188 E CA 0.363 56.645 56.400 -0.196 0.000 0.841 188 E CB -0.445 29.227 29.700 -0.046 0.000 0.783 188 E HN 0.193 nan 8.360 nan 0.000 0.481 189 R N 0.850 121.356 120.500 0.011 0.000 2.341 189 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 189 R C -0.243 175.880 176.300 -0.295 0.000 1.082 189 R CA 0.716 56.749 56.100 -0.113 0.000 1.017 189 R CB 0.062 30.296 30.300 -0.110 0.000 0.860 189 R HN 0.196 nan 8.270 nan 0.000 0.473 190 H N -2.524 116.497 119.070 -0.083 0.000 2.771 190 H HA 0.287 4.843 4.556 -0.000 0.000 0.367 190 H C 0.462 175.651 175.328 -0.230 0.000 1.172 190 H CA -0.611 55.335 56.048 -0.170 0.000 1.186 190 H CB 2.217 31.805 29.762 -0.290 0.000 1.790 190 H HN -0.175 nan 8.280 nan 0.000 0.556 191 S N -0.133 115.510 115.700 -0.095 0.000 2.439 191 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 191 S C 0.138 174.654 174.600 -0.139 0.000 1.029 191 S CA 0.686 58.817 58.200 -0.116 0.000 0.946 191 S CB 0.176 63.325 63.200 -0.084 0.000 0.797 191 S HN 0.698 nan 8.310 nan 0.000 0.504 192 S N -0.427 115.135 115.700 -0.231 0.000 2.567 192 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 192 S C -1.973 172.391 174.600 -0.394 0.000 1.152 192 S CA -0.927 57.171 58.200 -0.171 0.000 0.835 192 S CB 0.809 63.971 63.200 -0.063 0.000 1.115 192 S HN 0.157 nan 8.310 nan 0.000 0.459 193 Y N 0.454 120.838 120.300 0.138 0.000 2.391 193 Y HA 0.739 5.289 4.550 -0.000 0.000 0.341 193 Y C 0.232 176.228 175.900 0.160 0.000 0.965 193 Y CA -0.580 57.649 58.100 0.215 0.000 1.067 193 Y CB 2.448 41.140 38.460 0.386 0.000 1.199 193 Y HN 0.824 nan 8.280 nan 0.000 0.450 194 S N 2.394 118.222 115.700 0.214 0.000 2.478 194 S HA 0.407 4.877 4.470 -0.000 0.000 0.312 194 S C -1.050 173.416 174.600 -0.223 0.000 1.094 194 S CA -0.566 57.639 58.200 0.009 0.000 1.081 194 S CB 0.465 63.652 63.200 -0.020 0.000 1.007 194 S HN 0.848 nan 8.310 nan 0.000 0.475 195 c N 6.324 124.630 118.600 -0.490 0.000 2.246 195 c HA 0.578 5.148 4.570 -0.000 0.000 0.329 195 c C -0.014 173.758 174.090 -0.531 0.000 1.221 195 c CA -0.352 55.384 56.329 -0.988 0.000 1.697 195 c CB -0.685 41.200 42.510 -1.042 0.000 2.312 195 c HN 0.927 nan 8.230 nan 0.000 0.509 196 Q N 5.070 124.597 119.800 -0.455 0.000 2.322 196 Q HA 0.690 5.030 4.340 -0.000 0.000 0.265 196 Q C -1.564 174.299 176.000 -0.228 0.000 0.985 196 Q CA -0.466 55.181 55.803 -0.260 0.000 0.849 196 Q CB 1.623 30.265 28.738 -0.160 0.000 1.274 196 Q HN 0.692 nan 8.270 nan 0.000 0.449 197 V N 3.226 123.028 119.914 -0.188 0.000 2.495 197 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 197 V C -0.395 175.645 176.094 -0.091 0.000 1.031 197 V CA -0.612 61.588 62.300 -0.167 0.000 0.871 197 V CB 2.025 33.710 31.823 -0.231 0.000 0.988 197 V HN 0.858 nan 8.190 nan 0.000 0.432 198 T N 4.453 118.971 114.554 -0.059 0.000 2.792 198 T HA 0.494 4.843 4.350 -0.000 0.000 0.280 198 T C -0.862 173.865 174.700 0.045 0.000 0.990 198 T CA -0.285 61.812 62.100 -0.005 0.000 0.960 198 T CB 0.328 69.184 68.868 -0.020 0.000 0.939 198 T HN 0.794 nan 8.240 nan 0.000 0.439 199 H N 2.778 121.820 119.070 -0.046 0.000 2.856 199 H HA 0.168 4.724 4.556 -0.000 0.000 0.355 199 H C -0.562 174.718 175.328 -0.080 0.000 1.079 199 H CA -0.475 55.547 56.048 -0.044 0.000 1.240 199 H CB 1.184 30.926 29.762 -0.032 0.000 1.701 199 H HN 0.546 nan 8.280 nan 0.000 0.527 200 E N 3.417 123.265 120.200 -0.587 0.000 2.238 200 E HA -0.243 4.107 4.350 -0.000 0.000 0.219 200 E C 1.087 177.378 176.600 -0.516 0.000 1.275 200 E CA 1.462 57.534 56.400 -0.547 0.000 0.714 200 E CB -1.677 27.634 29.700 -0.648 0.000 1.154 200 E HN 1.112 nan 8.360 nan 0.000 0.363 201 G N -0.328 108.269 108.800 -0.339 0.000 2.358 201 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.224 201 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.224 201 G C 0.064 174.845 174.900 -0.198 0.000 1.073 201 G CA 0.571 45.501 45.100 -0.285 0.000 0.635 201 G HN 0.686 nan 8.290 nan 0.000 0.509 202 H N 0.267 119.323 119.070 -0.023 0.000 2.651 202 H HA 0.836 5.392 4.556 -0.000 0.000 0.353 202 H C -0.199 175.127 175.328 -0.004 0.000 1.178 202 H CA -0.258 55.785 56.048 -0.009 0.000 1.224 202 H CB 0.964 30.727 29.762 0.002 0.000 1.702 202 H HN 0.167 nan 8.280 nan 0.000 0.550 203 T N 1.305 115.945 114.554 0.143 0.000 2.895 203 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 203 T C -0.558 174.146 174.700 0.008 0.000 1.014 203 T CA -0.748 61.382 62.100 0.050 0.000 1.037 203 T CB 1.283 70.156 68.868 0.009 0.000 1.006 203 T HN 0.415 nan 8.240 nan 0.000 0.468 204 V N 3.174 123.069 119.914 -0.032 0.000 2.638 204 V HA 0.604 4.723 4.120 -0.000 0.000 0.306 204 V C -0.550 175.483 176.094 -0.101 0.000 1.052 204 V CA -0.882 61.377 62.300 -0.068 0.000 0.885 204 V CB 1.820 33.594 31.823 -0.081 0.000 0.999 204 V HN 1.029 nan 8.190 nan 0.000 0.424 205 E N 3.727 123.868 120.200 -0.099 0.000 2.331 205 E HA 0.725 5.075 4.350 -0.000 0.000 0.275 205 E C -1.644 174.889 176.600 -0.110 0.000 0.895 205 E CA -1.146 55.180 56.400 -0.123 0.000 0.753 205 E CB 3.036 32.670 29.700 -0.109 0.000 1.216 205 E HN 0.450 nan 8.360 nan 0.000 0.434 206 K N 1.116 121.435 120.400 -0.135 0.000 2.395 206 K HA 0.638 4.958 4.320 -0.000 0.000 0.247 206 K C -1.166 175.387 176.600 -0.079 0.000 0.973 206 K CA -1.009 55.218 56.287 -0.100 0.000 0.828 206 K CB 2.422 34.856 32.500 -0.109 0.000 1.272 206 K HN 0.538 nan 8.250 nan 0.000 0.439 207 S N 0.745 116.432 115.700 -0.022 0.000 2.627 207 S HA 0.682 5.152 4.470 -0.000 0.000 0.283 207 S C -1.819 172.833 174.600 0.087 0.000 1.127 207 S CA -0.834 57.391 58.200 0.042 0.000 0.863 207 S CB 1.271 64.489 63.200 0.030 0.000 1.121 207 S HN 0.446 nan 8.310 nan 0.000 0.479 208 L N -0.238 121.095 121.223 0.183 0.000 2.445 208 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 208 L C -0.404 176.619 176.870 0.254 0.000 0.974 208 L CA -0.672 54.299 54.840 0.218 0.000 0.822 208 L CB 1.489 43.718 42.059 0.284 0.000 1.339 208 L HN 0.481 nan 8.230 nan 0.000 0.409 209 S N 1.599 117.396 115.700 0.162 0.000 2.433 209 S HA 0.834 5.304 4.470 -0.000 0.000 0.310 209 S C 0.408 174.995 174.600 -0.021 0.000 1.097 209 S CA -0.065 58.170 58.200 0.058 0.000 1.103 209 S CB 0.723 63.929 63.200 0.010 0.000 0.992 209 S HN 1.325 nan 8.310 nan 0.000 0.469 210 A N 4.097 126.731 122.820 -0.309 0.000 2.632 210 A HA 0.433 4.753 4.320 -0.000 0.000 0.231 210 A C 1.124 178.559 177.584 -0.248 0.000 1.027 210 A CA 0.717 52.278 52.037 -0.795 0.000 0.759 210 A CB -1.506 16.898 19.000 -0.993 0.000 0.939 210 A HN 2.607 nan 8.150 nan 0.000 0.505 211 A N 0.000 122.809 122.820 -0.019 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.122 52.037 0.142 0.000 0.836 211 A CB 0.000 19.018 19.000 0.029 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486