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 1lj7_1_J DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 T N 0.902 115.464 114.554 0.013 0.000 2.912 2 T HA 0.470 4.820 4.350 0.000 0.000 0.288 2 T C -0.817 173.854 174.700 -0.047 0.000 1.030 2 T CA -0.526 61.575 62.100 0.001 0.000 1.020 2 T CB 1.670 70.573 68.868 0.058 0.000 1.056 2 T HN 0.350 nan 8.240 nan 0.000 0.480 3 D N 2.222 122.586 120.400 -0.061 0.000 2.456 3 D HA 0.197 4.837 4.640 0.000 0.000 0.219 3 D C 0.607 176.810 176.300 -0.162 0.000 1.126 3 D CA -0.575 53.373 54.000 -0.086 0.000 0.890 3 D CB 0.545 41.323 40.800 -0.035 0.000 1.025 3 D HN 0.208 nan 8.370 nan 0.000 0.511 4 M N 1.242 120.621 119.600 -0.369 0.000 2.682 4 M HA 0.041 4.521 4.480 0.000 0.000 0.235 4 M C 0.614 176.808 176.300 -0.176 0.000 1.114 4 M CA 0.111 55.082 55.300 -0.548 0.000 1.053 4 M CB -1.143 30.561 32.600 -1.493 0.000 1.599 4 M HN 0.154 nan 8.290 nan 0.000 0.520 5 S N 1.051 116.749 115.700 -0.003 0.000 2.626 5 S HA 0.002 4.472 4.470 0.000 0.000 0.303 5 S C 1.168 175.838 174.600 0.117 0.000 1.256 5 S CA 0.456 58.759 58.200 0.172 0.000 1.069 5 S CB 0.060 63.322 63.200 0.104 0.000 0.807 5 S HN 0.530 nan 8.310 nan 0.000 0.500 6 R N 0.483 121.078 120.500 0.159 0.000 3.951 6 R HA -0.152 4.188 4.340 0.000 0.000 0.352 6 R C -0.696 175.595 176.300 -0.015 0.000 1.178 6 R CA 1.492 57.615 56.100 0.039 0.000 0.949 6 R CB -1.269 29.027 30.300 -0.006 0.000 1.452 6 R HN 0.628 nan 8.270 nan 0.000 0.540 7 K N -0.901 119.534 120.400 0.058 0.000 2.395 7 K HA 0.868 5.188 4.320 0.000 0.000 0.245 7 K C -1.072 175.551 176.600 0.038 0.000 1.017 7 K CA -0.508 55.757 56.287 -0.037 0.000 0.852 7 K CB 2.374 34.810 32.500 -0.106 0.000 1.311 7 K HN 0.070 nan 8.250 nan 0.000 0.452 8 A N 0.945 123.710 122.820 -0.092 0.000 2.574 8 A HA 0.643 4.963 4.320 0.000 0.000 0.297 8 A C -1.634 175.882 177.584 -0.114 0.000 1.062 8 A CA -0.782 51.244 52.037 -0.019 0.000 0.686 8 A CB 0.587 19.571 19.000 -0.028 0.000 1.285 8 A HN 0.470 nan 8.150 nan 0.000 0.403 9 F N 0.719 120.767 119.950 0.163 0.000 2.443 9 F HA 0.480 5.007 4.527 -0.000 0.000 0.353 9 F C 0.692 176.396 175.800 -0.160 0.000 1.101 9 F CA -0.084 57.867 58.000 -0.081 0.000 1.226 9 F CB 1.689 40.621 39.000 -0.114 0.000 1.140 9 F HN 0.405 nan 8.300 nan 0.000 0.557 10 V N 5.220 125.067 119.914 -0.112 0.000 2.531 10 V HA 0.545 4.665 4.120 0.000 0.000 0.301 10 V C -1.388 174.561 176.094 -0.241 0.000 1.034 10 V CA -0.795 61.465 62.300 -0.065 0.000 0.865 10 V CB 1.138 33.007 31.823 0.077 0.000 0.995 10 V HN 0.518 nan 8.190 nan 0.000 0.424 11 F N 7.973 128.021 119.950 0.163 0.000 2.291 11 F HA 0.511 5.038 4.527 -0.000 0.000 0.368 11 F C -1.545 174.315 175.800 0.100 0.000 1.085 11 F CA -2.147 55.916 58.000 0.106 0.000 1.165 11 F CB 1.220 40.251 39.000 0.052 0.000 1.429 11 F HN 0.389 nan 8.300 nan 0.000 0.503 12 P HA -0.168 nan 4.420 nan 0.000 0.214 12 P C -0.304 177.079 177.300 0.138 0.000 1.163 12 P CA 1.692 64.900 63.100 0.180 0.000 0.889 12 P CB 0.162 31.995 31.700 0.221 0.000 0.790 13 K N -1.128 119.362 120.400 0.149 0.000 2.443 13 K HA 0.405 4.725 4.320 0.000 0.000 0.251 13 K C -0.635 176.025 176.600 0.100 0.000 0.972 13 K CA -1.003 55.347 56.287 0.105 0.000 0.833 13 K CB 1.587 34.142 32.500 0.091 0.000 1.317 13 K HN -0.253 nan 8.250 nan 0.000 0.441 14 E N 1.361 121.605 120.200 0.072 0.000 2.493 14 E HA -0.019 4.331 4.350 0.000 0.000 0.255 14 E C -0.731 175.909 176.600 0.066 0.000 0.999 14 E CA 0.309 56.746 56.400 0.061 0.000 0.934 14 E CB 0.497 30.229 29.700 0.054 0.000 0.940 14 E HN 0.630 nan 8.360 nan 0.000 0.473 15 S N 2.575 118.313 115.700 0.064 0.000 2.697 15 S HA 0.356 4.826 4.470 0.000 0.000 0.289 15 S C -0.204 174.441 174.600 0.075 0.000 1.149 15 S CA -0.846 57.397 58.200 0.072 0.000 0.850 15 S CB 1.794 65.043 63.200 0.082 0.000 1.151 15 S HN 0.454 nan 8.310 nan 0.000 0.491 16 D N -0.784 119.675 120.400 0.098 0.000 2.520 16 D HA 0.236 4.876 4.640 0.000 0.000 0.223 16 D C 1.112 177.533 176.300 0.203 0.000 1.186 16 D CA 0.882 54.963 54.000 0.134 0.000 0.821 16 D CB 0.748 41.615 40.800 0.111 0.000 1.072 16 D HN 0.708 nan 8.370 nan 0.000 0.518 17 T N -3.794 110.869 114.554 0.182 0.000 3.009 17 T HA 0.255 4.605 4.350 0.000 0.000 0.267 17 T C 0.521 175.353 174.700 0.221 0.000 0.942 17 T CA -0.292 61.956 62.100 0.247 0.000 0.883 17 T CB 0.183 69.144 68.868 0.155 0.000 1.192 17 T HN -0.162 nan 8.240 nan 0.000 0.524 18 S N 2.475 118.254 115.700 0.131 0.000 2.537 18 S HA 0.687 5.157 4.470 0.000 0.000 0.275 18 S C -0.861 173.814 174.600 0.125 0.000 1.272 18 S CA -0.666 57.574 58.200 0.067 0.000 1.050 18 S CB 0.091 63.361 63.200 0.116 0.000 0.961 18 S HN 0.714 nan 8.310 nan 0.000 0.496 19 Y N -1.266 119.048 120.300 0.024 0.000 2.765 19 Y HA 0.624 5.174 4.550 0.000 0.000 0.350 19 Y C -1.975 173.919 175.900 -0.011 0.000 1.196 19 Y CA -1.458 56.609 58.100 -0.055 0.000 1.119 19 Y CB 0.299 38.558 38.460 -0.335 0.000 1.368 19 Y HN 0.325 nan 8.280 nan 0.000 0.463 20 V N 1.938 121.943 119.914 0.152 0.000 2.604 20 V HA 0.703 4.823 4.120 0.000 0.000 0.305 20 V C -0.615 175.564 176.094 0.140 0.000 1.043 20 V CA -0.439 61.827 62.300 -0.057 0.000 0.888 20 V CB 1.733 33.302 31.823 -0.424 0.000 0.995 20 V HN 0.849 nan 8.190 nan 0.000 0.429 21 S N 4.823 120.607 115.700 0.141 0.000 2.530 21 S HA 0.699 5.169 4.470 0.000 0.000 0.322 21 S C -1.005 173.684 174.600 0.147 0.000 1.085 21 S CA -0.531 57.766 58.200 0.163 0.000 1.096 21 S CB 0.556 63.881 63.200 0.207 0.000 0.988 21 S HN 0.420 nan 8.310 nan 0.000 0.466 22 L N 4.543 125.850 121.223 0.139 0.000 2.325 22 L HA 0.557 4.897 4.340 0.000 0.000 0.279 22 L C 0.202 177.148 176.870 0.126 0.000 1.054 22 L CA 0.050 55.002 54.840 0.187 0.000 0.804 22 L CB 1.110 43.318 42.059 0.248 0.000 1.200 22 L HN 0.659 nan 8.230 nan 0.000 0.436 23 K N 2.135 122.613 120.400 0.129 0.000 2.367 23 K HA 0.706 5.026 4.320 0.000 0.000 0.263 23 K C -0.697 175.963 176.600 0.101 0.000 1.000 23 K CA -0.361 55.978 56.287 0.087 0.000 0.891 23 K CB 1.516 34.055 32.500 0.064 0.000 1.117 23 K HN 0.720 nan 8.250 nan 0.000 0.443 24 A N 4.052 126.930 122.820 0.097 0.000 2.274 24 A HA 0.390 4.710 4.320 0.000 0.000 0.309 24 A C -2.019 175.624 177.584 0.098 0.000 1.226 24 A CA -1.426 50.682 52.037 0.118 0.000 0.853 24 A CB 0.121 19.218 19.000 0.162 0.000 1.146 24 A HN 0.528 nan 8.150 nan 0.000 0.518 25 P HA 0.148 nan 4.420 nan 0.000 0.225 25 P C -0.602 176.755 177.300 0.094 0.000 1.768 25 P CA -0.182 62.967 63.100 0.081 0.000 0.943 25 P CB -0.245 31.498 31.700 0.073 0.000 1.936 26 L N 2.083 123.368 121.223 0.104 0.000 2.397 26 L HA 0.224 4.564 4.340 0.000 0.000 0.271 26 L C 1.588 178.517 176.870 0.099 0.000 1.148 26 L CA 0.933 55.845 54.840 0.121 0.000 0.825 26 L CB 0.809 42.958 42.059 0.151 0.000 1.117 26 L HN 0.225 nan 8.230 nan 0.000 0.456 27 T N -1.143 113.472 114.554 0.102 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.536 175.289 174.700 0.087 0.000 0.916 27 T CA -0.313 61.837 62.100 0.083 0.000 0.894 27 T CB 0.355 69.267 68.868 0.072 0.000 1.251 27 T HN 0.313 nan 8.240 nan 0.000 0.517 28 K N 2.784 123.248 120.400 0.106 0.000 2.259 28 K HA 0.539 4.859 4.320 0.000 0.000 0.252 28 K C -2.956 173.724 176.600 0.133 0.000 0.936 28 K CA -2.289 54.062 56.287 0.108 0.000 0.810 28 K CB 1.989 34.554 32.500 0.109 0.000 1.143 28 K HN 0.168 nan 8.250 nan 0.000 0.427 29 P HA 0.098 nan 4.420 nan 0.000 0.271 29 P C -0.453 176.962 177.300 0.191 0.000 1.216 29 P CA -0.618 62.570 63.100 0.147 0.000 0.776 29 P CB 0.474 32.240 31.700 0.111 0.000 0.881 30 L N 3.781 125.145 121.223 0.236 0.000 2.367 30 L HA 0.149 4.489 4.340 0.000 0.000 0.275 30 L C 1.623 178.750 176.870 0.428 0.000 1.129 30 L CA 0.727 55.759 54.840 0.321 0.000 0.839 30 L CB -0.169 42.081 42.059 0.318 0.000 1.133 30 L HN 0.396 nan 8.230 nan 0.000 0.453 31 K N 2.179 122.805 120.400 0.376 0.000 2.374 31 K HA 0.552 4.872 4.320 0.000 0.000 0.202 31 K C -0.355 176.312 176.600 0.113 0.000 1.040 31 K CA 0.111 56.569 56.287 0.286 0.000 1.085 31 K CB 1.135 33.724 32.500 0.149 0.000 0.873 31 K HN 0.670 nan 8.250 nan 0.000 0.539 32 A N 1.090 124.111 122.820 0.336 0.000 2.571 32 A HA 0.553 4.873 4.320 0.000 0.000 0.296 32 A C -1.689 176.204 177.584 0.515 0.000 1.005 32 A CA -0.949 51.211 52.037 0.206 0.000 0.682 32 A CB 0.522 19.528 19.000 0.011 0.000 1.292 32 A HN 0.170 nan 8.150 nan 0.000 0.420 33 F N -1.445 118.685 119.950 0.299 0.000 2.773 33 F HA 0.879 5.406 4.527 0.000 0.000 0.314 33 F C -0.824 175.056 175.800 0.133 0.000 1.160 33 F CA -0.469 57.670 58.000 0.232 0.000 0.920 33 F CB 1.344 40.506 39.000 0.270 0.000 1.323 33 F HN 0.660 nan 8.300 nan 0.000 0.457 34 T N 1.988 116.703 114.554 0.268 0.000 3.109 34 T HA 0.581 4.931 4.350 0.000 0.000 0.311 34 T C -1.802 173.058 174.700 0.267 0.000 1.011 34 T CA -0.707 61.415 62.100 0.037 0.000 1.026 34 T CB 1.391 70.076 68.868 -0.305 0.000 1.047 34 T HN 1.073 nan 8.240 nan 0.000 0.448 35 V N 2.648 122.638 119.914 0.126 0.000 2.588 35 V HA 0.802 4.922 4.120 0.000 0.000 0.304 35 V C -1.062 174.934 176.094 -0.163 0.000 1.042 35 V CA -0.344 61.960 62.300 0.008 0.000 0.877 35 V CB 0.943 32.631 31.823 -0.226 0.000 0.996 35 V HN 1.152 nan 8.190 nan 0.000 0.425 36 c N 6.617 125.138 118.600 -0.131 0.000 2.634 36 c HA 0.972 5.542 4.570 0.000 0.000 0.313 36 c C -0.510 173.383 174.090 -0.328 0.000 1.198 36 c CA -0.751 55.398 56.329 -0.299 0.000 1.605 36 c CB 0.881 43.284 42.510 -0.178 0.000 2.196 36 c HN 1.160 nan 8.230 nan 0.000 0.486 37 L N 0.054 120.981 121.223 -0.492 0.000 2.940 37 L HA 0.649 4.989 4.340 0.000 0.000 0.270 37 L C -1.233 175.373 176.870 -0.439 0.000 1.030 37 L CA -0.526 54.105 54.840 -0.349 0.000 0.928 37 L CB 1.200 43.147 42.059 -0.186 0.000 1.506 37 L HN 0.703 nan 8.230 nan 0.000 0.405 38 H N 0.350 119.209 119.070 -0.353 0.000 2.495 38 H HA 0.843 5.399 4.556 0.000 0.000 0.348 38 H C -1.549 173.464 175.328 -0.525 0.000 1.113 38 H CA -0.102 55.539 56.048 -0.678 0.000 1.195 38 H CB 1.864 30.858 29.762 -1.280 0.000 1.521 38 H HN 0.713 nan 8.280 nan 0.000 0.509 39 F N 2.464 122.163 119.950 -0.418 0.000 2.628 39 F HA 0.440 4.967 4.527 -0.000 0.000 0.309 39 F C -2.519 173.301 175.800 0.034 0.000 1.108 39 F CA -1.115 56.814 58.000 -0.117 0.000 0.971 39 F CB 1.092 40.085 39.000 -0.012 0.000 1.279 39 F HN 0.404 nan 8.300 nan 0.000 0.441 40 Y N 2.871 123.249 120.300 0.130 0.000 2.346 40 Y HA 0.708 5.258 4.550 0.000 0.000 0.332 40 Y C -1.066 174.923 175.900 0.149 0.000 0.985 40 Y CA -0.963 57.180 58.100 0.073 0.000 1.112 40 Y CB 1.619 40.222 38.460 0.240 0.000 1.170 40 Y HN 1.100 nan 8.280 nan 0.000 0.447 41 T N 3.253 117.811 114.554 0.006 0.000 2.816 41 T HA 0.336 4.686 4.350 0.000 0.000 0.299 41 T C -0.323 174.267 174.700 -0.184 0.000 1.230 41 T CA -0.413 61.571 62.100 -0.193 0.000 1.007 41 T CB 1.858 70.581 68.868 -0.242 0.000 1.289 41 T HN 0.753 nan 8.240 nan 0.000 0.508 42 E N 0.747 120.845 120.200 -0.169 0.000 2.498 42 E HA 0.202 4.552 4.350 0.000 0.000 0.203 42 E C 1.292 177.891 176.600 -0.003 0.000 1.013 42 E CA -0.044 56.311 56.400 -0.075 0.000 0.927 42 E CB 0.211 29.865 29.700 -0.076 0.000 1.012 42 E HN 0.384 nan 8.360 nan 0.000 0.482 43 L N 0.524 121.743 121.223 -0.007 0.000 2.017 43 L HA -0.162 4.178 4.340 0.000 0.000 0.208 43 L C 2.034 179.067 176.870 0.273 0.000 1.073 43 L CA 1.458 56.381 54.840 0.138 0.000 0.745 43 L CB -1.138 41.026 42.059 0.175 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.057 115.935 115.700 0.296 0.000 2.615 44 S HA -0.372 4.098 4.470 0.000 0.000 0.330 44 S C 1.931 176.788 174.600 0.429 0.000 1.300 44 S CA 2.412 60.728 58.200 0.193 0.000 1.166 44 S CB -0.992 62.106 63.200 -0.170 0.000 1.246 44 S HN 0.693 nan 8.310 nan 0.000 0.442 45 S N 0.307 116.155 115.700 0.246 0.000 2.461 45 S HA -0.033 4.437 4.470 0.000 0.000 0.228 45 S C 1.894 176.599 174.600 0.175 0.000 1.005 45 S CA 1.310 59.635 58.200 0.208 0.000 0.942 45 S CB -0.513 62.768 63.200 0.135 0.000 0.776 45 S HN 0.859 nan 8.310 nan 0.000 0.514 46 T N 0.913 115.574 114.554 0.178 0.000 3.082 46 T HA 0.222 4.572 4.350 0.000 0.000 0.235 46 T C 0.826 175.613 174.700 0.144 0.000 0.991 46 T CA -0.122 62.060 62.100 0.137 0.000 1.220 46 T CB -0.126 68.809 68.868 0.111 0.000 0.909 46 T HN 0.621 nan 8.240 nan 0.000 0.424 47 R N 0.111 120.724 120.500 0.189 0.000 3.045 47 R HA 0.765 5.105 4.340 0.000 0.000 0.245 47 R C 0.087 176.507 176.300 0.201 0.000 1.333 47 R CA -0.901 55.299 56.100 0.166 0.000 1.036 47 R CB 0.704 31.091 30.300 0.144 0.000 1.340 47 R HN 0.289 nan 8.270 nan 0.000 0.488 48 G N -0.677 108.191 108.800 0.113 0.000 2.491 48 G HA2 0.629 4.589 3.960 0.000 0.000 0.327 48 G HA3 0.629 4.589 3.960 0.000 0.000 0.327 48 G C -1.496 173.318 174.900 -0.145 0.000 1.189 48 G CA -0.699 44.358 45.100 -0.071 0.000 0.956 48 G HN 0.644 nan 8.290 nan 0.000 0.491 49 Y N -2.217 117.782 120.300 -0.501 0.000 2.677 49 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 49 Y C -0.391 174.935 175.900 -0.956 0.000 1.196 49 Y CA -1.663 56.121 58.100 -0.527 0.000 1.059 49 Y CB 1.072 39.386 38.460 -0.244 0.000 1.315 49 Y HN 0.651 nan 8.280 nan 0.000 0.455 50 S N 0.923 116.500 115.700 -0.205 0.000 2.480 50 S HA 0.585 5.055 4.470 0.000 0.000 0.286 50 S C 0.031 174.633 174.600 0.002 0.000 1.180 50 S CA -0.563 57.602 58.200 -0.058 0.000 1.075 50 S CB 0.202 63.471 63.200 0.115 0.000 0.996 50 S HN 0.725 nan 8.310 nan 0.000 0.487 51 I N 2.927 123.531 120.570 0.057 0.000 2.681 51 I HA 0.322 4.492 4.170 0.000 0.000 0.247 51 I C -0.043 176.186 176.117 0.187 0.000 1.091 51 I CA 0.285 61.597 61.300 0.021 0.000 1.442 51 I CB 0.147 38.107 38.000 -0.066 0.000 1.219 51 I HN 0.585 nan 8.210 nan 0.000 0.451 52 F N 1.049 121.051 119.950 0.087 0.000 2.536 52 F HA 0.498 5.025 4.527 0.000 0.000 0.322 52 F C -0.287 175.604 175.800 0.151 0.000 1.144 52 F CA -0.779 57.295 58.000 0.124 0.000 0.924 52 F CB 1.659 40.753 39.000 0.157 0.000 1.181 52 F HN -0.291 nan 8.300 nan 0.000 0.438 53 S N 6.195 121.664 115.700 -0.386 0.000 2.552 53 S HA 0.492 4.962 4.470 0.000 0.000 0.314 53 S C -1.957 172.400 174.600 -0.405 0.000 1.099 53 S CA -0.317 57.728 58.200 -0.258 0.000 1.070 53 S CB 0.573 63.700 63.200 -0.123 0.000 0.998 53 S HN 0.610 nan 8.310 nan 0.000 0.474 54 Y N 4.253 124.340 120.300 -0.354 0.000 2.363 54 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 54 Y C -0.503 175.340 175.900 -0.095 0.000 0.984 54 Y CA -0.524 57.424 58.100 -0.253 0.000 1.248 54 Y CB 0.980 39.324 38.460 -0.193 0.000 1.116 54 Y HN 0.868 nan 8.280 nan 0.000 0.470 55 A N 3.942 126.735 122.820 -0.045 0.000 2.374 55 A HA 0.859 5.179 4.320 0.000 0.000 0.317 55 A C -0.734 176.914 177.584 0.107 0.000 1.094 55 A CA -0.628 51.466 52.037 0.096 0.000 0.765 55 A CB 1.121 20.220 19.000 0.165 0.000 1.268 55 A HN 0.617 nan 8.150 nan 0.000 0.438 56 T N 0.698 115.294 114.554 0.069 0.000 2.932 56 T HA 0.343 4.693 4.350 0.000 0.000 0.289 56 T C 1.164 175.669 174.700 -0.325 0.000 1.039 56 T CA -0.732 61.335 62.100 -0.055 0.000 1.024 56 T CB 1.835 70.711 68.868 0.013 0.000 1.090 56 T HN 0.699 nan 8.240 nan 0.000 0.496 57 K N 0.642 120.693 120.400 -0.582 0.000 2.160 57 K HA -0.153 4.167 4.320 0.000 0.000 0.206 57 K C 2.185 178.561 176.600 -0.373 0.000 1.047 57 K CA 1.254 57.088 56.287 -0.755 0.000 0.930 57 K CB 0.039 32.208 32.500 -0.551 0.000 0.720 57 K HN 0.444 nan 8.250 nan 0.000 0.450 58 R N 0.015 120.388 120.500 -0.212 0.000 2.246 58 R HA -0.041 4.299 4.340 0.000 0.000 0.199 58 R C -0.170 176.087 176.300 -0.072 0.000 0.984 58 R CA 0.524 56.555 56.100 -0.116 0.000 1.015 58 R CB 0.377 30.636 30.300 -0.069 0.000 0.930 58 R HN 0.021 nan 8.270 nan 0.000 0.475 59 Q N 0.576 120.336 119.800 -0.066 0.000 2.263 59 Q HA 0.082 4.422 4.340 0.000 0.000 0.262 59 Q C -0.749 175.248 176.000 -0.004 0.000 0.984 59 Q CA -0.490 55.301 55.803 -0.019 0.000 0.813 59 Q CB 1.934 30.692 28.738 0.034 0.000 1.299 59 Q HN 0.199 nan 8.270 nan 0.000 0.428 60 D N 2.245 122.645 120.400 0.000 0.000 2.277 60 D HA -0.079 4.561 4.640 0.000 0.000 0.208 60 D C -0.377 175.938 176.300 0.026 0.000 0.962 60 D CA 0.616 54.641 54.000 0.041 0.000 0.865 60 D CB 0.124 40.942 40.800 0.030 0.000 0.939 60 D HN 0.603 nan 8.370 nan 0.000 0.510 61 N N 0.378 119.069 118.700 -0.016 0.000 2.806 61 N HA 0.070 4.810 4.740 0.000 0.000 0.315 61 N C 0.363 175.825 175.510 -0.080 0.000 1.738 61 N CA -0.186 52.834 53.050 -0.049 0.000 0.993 61 N CB 0.998 39.428 38.487 -0.097 0.000 1.324 61 N HN -0.048 nan 8.380 nan 0.000 0.493 62 E N 1.168 121.366 120.200 -0.002 0.000 2.051 62 E HA -0.045 4.305 4.350 0.000 0.000 0.192 62 E C 0.168 176.650 176.600 -0.195 0.000 0.991 62 E CA 1.120 57.499 56.400 -0.035 0.000 0.799 62 E CB 0.259 30.072 29.700 0.189 0.000 0.748 62 E HN 0.528 nan 8.360 nan 0.000 0.449 63 I N -0.560 119.945 120.570 -0.109 0.000 2.611 63 I HA 0.404 4.574 4.170 0.000 0.000 0.287 63 I C -2.138 174.015 176.117 0.060 0.000 1.184 63 I CA -0.887 60.317 61.300 -0.160 0.000 1.054 63 I CB 1.744 39.517 38.000 -0.379 0.000 1.257 63 I HN 0.007 nan 8.210 nan 0.000 0.435 64 L N 7.811 129.067 121.223 0.055 0.000 2.476 64 L HA 0.684 5.024 4.340 0.000 0.000 0.269 64 L C -1.756 175.320 176.870 0.344 0.000 0.965 64 L CA -0.403 54.559 54.840 0.202 0.000 0.845 64 L CB 1.665 43.785 42.059 0.101 0.000 1.259 64 L HN 0.655 nan 8.230 nan 0.000 0.403 65 I N 5.409 126.282 120.570 0.507 0.000 2.297 65 I HA 0.349 4.519 4.170 0.000 0.000 0.291 65 I C -0.801 175.598 176.117 0.471 0.000 1.033 65 I CA -0.035 61.600 61.300 0.557 0.000 1.253 65 I CB 0.902 39.209 38.000 0.511 0.000 1.396 65 I HN 0.504 nan 8.210 nan 0.000 0.476 66 F N 6.739 126.860 119.950 0.284 0.000 2.611 66 F HA 0.531 5.058 4.527 -0.000 0.000 0.324 66 F C -1.372 174.564 175.800 0.227 0.000 1.061 66 F CA -0.728 57.383 58.000 0.185 0.000 0.954 66 F CB 2.413 41.459 39.000 0.076 0.000 1.301 66 F HN 0.400 nan 8.300 nan 0.000 0.482 67 W N 5.179 126.169 121.300 -0.516 0.000 2.391 67 W HA 0.442 5.102 4.660 -0.000 0.000 0.312 67 W C -1.371 174.898 176.519 -0.416 0.000 1.003 67 W CA -0.923 56.141 57.345 -0.469 0.000 1.375 67 W CB 1.532 30.442 29.460 -0.916 0.000 1.253 67 W HN 0.615 nan 8.180 nan 0.000 0.416 68 S N 5.341 120.731 115.700 -0.516 0.000 2.430 68 S HA 0.190 4.660 4.470 0.000 0.000 0.289 68 S C 0.189 174.299 174.600 -0.817 0.000 1.143 68 S CA -0.530 57.447 58.200 -0.371 0.000 1.067 68 S CB 1.606 64.707 63.200 -0.165 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.887 121.979 120.400 -0.513 0.000 2.580 69 K HA -0.120 4.200 4.320 0.000 0.000 0.278 69 K C -0.012 176.410 176.600 -0.296 0.000 0.960 69 K CA 1.024 57.125 56.287 -0.310 0.000 0.988 69 K CB -0.139 32.340 32.500 -0.035 0.000 0.887 69 K HN 0.862 nan 8.250 nan 0.000 0.509 70 D N 1.038 121.334 120.400 -0.174 0.000 3.059 70 D HA -0.247 4.394 4.640 0.000 0.000 0.222 70 D C 0.679 176.857 176.300 -0.203 0.000 1.185 70 D CA 1.603 55.528 54.000 -0.125 0.000 0.904 70 D CB -0.662 40.096 40.800 -0.071 0.000 1.122 70 D HN 0.578 nan 8.370 nan 0.000 0.410 71 I N -2.577 117.763 120.570 -0.383 0.000 3.746 71 I HA 0.424 4.594 4.170 0.000 0.000 0.262 71 I C 1.523 177.387 176.117 -0.421 0.000 1.153 71 I CA 0.550 61.646 61.300 -0.340 0.000 1.395 71 I CB 0.678 38.494 38.000 -0.307 0.000 1.589 71 I HN 0.195 nan 8.210 nan 0.000 0.441 72 G N -0.247 108.072 108.800 -0.801 0.000 2.334 72 G HA2 0.050 4.010 3.960 0.000 0.000 0.249 72 G HA3 0.050 4.010 3.960 0.000 0.000 0.249 72 G C -1.835 172.650 174.900 -0.692 0.000 1.327 72 G CA -0.793 43.864 45.100 -0.737 0.000 0.979 72 G HN -0.107 nan 8.290 nan 0.000 0.471 73 Y N 0.763 121.078 120.300 0.025 0.000 2.299 73 Y HA 0.642 5.192 4.550 -0.000 0.000 0.326 73 Y C 0.916 176.828 175.900 0.020 0.000 1.164 73 Y CA 0.069 58.260 58.100 0.150 0.000 1.234 73 Y CB 1.995 40.559 38.460 0.173 0.000 1.219 73 Y HN 0.552 nan 8.280 nan 0.000 0.497 74 S N 5.114 120.989 115.700 0.293 0.000 2.667 74 S HA 0.396 4.866 4.470 0.000 0.000 0.304 74 S C -1.368 173.414 174.600 0.302 0.000 1.135 74 S CA -0.566 57.740 58.200 0.177 0.000 1.125 74 S CB -0.354 62.910 63.200 0.106 0.000 0.996 74 S HN 0.434 nan 8.310 nan 0.000 0.474 75 F N 5.109 125.117 119.950 0.096 0.000 2.410 75 F HA 0.645 5.173 4.527 -0.000 0.000 0.349 75 F C 0.134 175.978 175.800 0.073 0.000 1.117 75 F CA -0.269 57.843 58.000 0.186 0.000 1.104 75 F CB 1.577 40.758 39.000 0.303 0.000 1.122 75 F HN 0.525 nan 8.300 nan 0.000 0.483 76 T N 6.537 120.803 114.554 -0.480 0.000 2.937 76 T HA 0.542 4.892 4.350 0.000 0.000 0.297 76 T C -1.975 172.355 174.700 -0.618 0.000 0.991 76 T CA -0.659 61.146 62.100 -0.493 0.000 0.990 76 T CB 0.876 69.588 68.868 -0.260 0.000 0.991 76 T HN 0.729 nan 8.240 nan 0.000 0.440 77 V N 4.804 124.315 119.914 -0.671 0.000 2.444 77 V HA 0.761 4.881 4.120 0.000 0.000 0.294 77 V C 0.819 176.507 176.094 -0.675 0.000 1.022 77 V CA 0.832 62.735 62.300 -0.661 0.000 0.850 77 V CB 0.495 31.837 31.823 -0.802 0.000 0.992 77 V HN 1.779 nan 8.190 nan 0.000 0.426 78 G N 4.481 112.916 108.800 -0.609 0.000 2.256 78 G HA2 0.094 4.054 3.960 0.000 0.000 0.272 78 G HA3 0.094 4.054 3.960 0.000 0.000 0.272 78 G C 1.400 176.059 174.900 -0.401 0.000 1.076 78 G CA 0.844 45.529 45.100 -0.691 0.000 0.882 78 G HN 2.567 nan 8.290 nan 0.000 0.497 79 G N -1.616 107.020 108.800 -0.273 0.000 2.347 79 G HA2 -0.167 3.793 3.960 0.000 0.000 0.247 79 G HA3 -0.167 3.793 3.960 0.000 0.000 0.247 79 G C 0.774 175.557 174.900 -0.195 0.000 1.037 79 G CA 0.845 45.831 45.100 -0.190 0.000 0.622 79 G HN 1.839 nan 8.290 nan 0.000 0.521 80 S N 1.197 116.756 115.700 -0.236 0.000 2.489 80 S HA 0.500 4.970 4.470 0.000 0.000 0.277 80 S C 0.022 174.492 174.600 -0.217 0.000 1.230 80 S CA -0.150 57.934 58.200 -0.194 0.000 1.053 80 S CB 1.487 64.583 63.200 -0.173 0.000 0.955 80 S HN 0.536 nan 8.310 nan 0.000 0.488 81 E N 3.593 123.686 120.200 -0.179 0.000 2.191 81 E HA 0.570 4.920 4.350 0.000 0.000 0.274 81 E C -1.146 175.357 176.600 -0.163 0.000 0.948 81 E CA -0.552 55.739 56.400 -0.181 0.000 0.802 81 E CB 1.079 30.677 29.700 -0.170 0.000 1.137 81 E HN 0.581 nan 8.360 nan 0.000 0.397 82 I N 3.852 124.322 120.570 -0.167 0.000 2.740 82 I HA 0.337 4.507 4.170 0.000 0.000 0.303 82 I C -1.685 174.259 176.117 -0.288 0.000 1.044 82 I CA -1.123 60.045 61.300 -0.220 0.000 1.064 82 I CB 1.527 39.397 38.000 -0.217 0.000 1.249 82 I HN 0.492 nan 8.210 nan 0.000 0.433 83 L N 6.448 127.444 121.223 -0.379 0.000 2.362 83 L HA 0.459 4.799 4.340 0.000 0.000 0.275 83 L C -1.244 175.342 176.870 -0.474 0.000 0.998 83 L CA -0.054 54.580 54.840 -0.343 0.000 0.820 83 L CB 1.449 43.382 42.059 -0.210 0.000 1.270 83 L HN 0.321 nan 8.230 nan 0.000 0.415 84 F N 2.754 122.616 119.950 -0.147 0.000 2.307 84 F HA 0.358 4.885 4.527 -0.000 0.000 0.369 84 F C 0.730 176.491 175.800 -0.065 0.000 1.076 84 F CA -0.904 57.004 58.000 -0.153 0.000 1.149 84 F CB 0.386 39.151 39.000 -0.391 0.000 1.410 84 F HN 0.431 nan 8.300 nan 0.000 0.481 85 E N 1.579 121.823 120.200 0.074 0.000 2.437 85 E HA 0.271 4.621 4.350 0.000 0.000 0.263 85 E C -0.676 175.975 176.600 0.086 0.000 1.030 85 E CA -0.009 56.405 56.400 0.022 0.000 0.934 85 E CB 1.440 31.134 29.700 -0.010 0.000 0.943 85 E HN 0.197 nan 8.360 nan 0.000 0.444 86 V N 4.106 124.049 119.914 0.048 0.000 2.559 86 V HA 0.081 4.201 4.120 0.000 0.000 0.289 86 V C -1.428 174.716 176.094 0.083 0.000 1.036 86 V CA -1.002 61.367 62.300 0.114 0.000 0.887 86 V CB 1.544 33.493 31.823 0.210 0.000 1.022 86 V HN 0.693 nan 8.190 nan 0.000 0.442 87 P HA -0.055 nan 4.420 nan 0.000 0.210 87 P C 0.415 177.762 177.300 0.079 0.000 1.192 87 P CA 0.732 63.865 63.100 0.054 0.000 0.913 87 P CB 0.672 32.397 31.700 0.041 0.000 0.774 88 E N 0.747 120.997 120.200 0.083 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.802 175.863 176.600 0.108 0.000 1.031 88 E CA -0.583 55.868 56.400 0.085 0.000 0.824 88 E CB 0.868 30.606 29.700 0.063 0.000 1.076 88 E HN -0.155 nan 8.360 nan 0.000 0.395 89 V N 4.449 124.440 119.914 0.129 0.000 2.583 89 V HA 0.272 4.392 4.120 0.000 0.000 0.287 89 V C -0.283 175.856 176.094 0.075 0.000 1.051 89 V CA 0.215 62.589 62.300 0.124 0.000 1.010 89 V CB 1.643 33.568 31.823 0.171 0.000 0.988 89 V HN 0.734 nan 8.190 nan 0.000 0.478 90 T N 5.235 119.818 114.554 0.049 0.000 2.812 90 T HA 0.352 4.702 4.350 0.000 0.000 0.282 90 T C -0.794 173.929 174.700 0.039 0.000 0.990 90 T CA -0.312 61.814 62.100 0.044 0.000 0.960 90 T CB 1.337 70.228 68.868 0.038 0.000 0.948 90 T HN 0.957 nan 8.240 nan 0.000 0.438 91 V N 5.373 125.326 119.914 0.065 0.000 2.397 91 V HA 0.727 4.847 4.120 0.000 0.000 0.262 91 V C -0.072 176.106 176.094 0.139 0.000 1.047 91 V CA 0.789 63.160 62.300 0.117 0.000 1.003 91 V CB -0.846 31.052 31.823 0.125 0.000 1.037 91 V HN 1.219 nan 8.190 nan 0.000 0.480 92 A N 6.519 129.421 122.820 0.136 0.000 2.571 92 A HA 0.683 5.003 4.320 0.000 0.000 0.296 92 A C -3.262 174.159 177.584 -0.272 0.000 1.005 92 A CA -1.074 50.895 52.037 -0.114 0.000 0.682 92 A CB 0.938 19.880 19.000 -0.096 0.000 1.292 92 A HN 0.614 nan 8.150 nan 0.000 0.420 93 P HA 0.323 nan 4.420 nan 0.000 0.265 93 P C -0.401 176.716 177.300 -0.306 0.000 1.193 93 P CA 0.179 63.025 63.100 -0.424 0.000 0.765 93 P CB 0.852 32.381 31.700 -0.285 0.000 0.823 94 V N 3.443 123.068 119.914 -0.482 0.000 2.823 94 V HA 0.574 4.694 4.120 0.000 0.000 0.312 94 V C -1.374 174.397 176.094 -0.539 0.000 1.072 94 V CA -0.802 61.228 62.300 -0.450 0.000 0.937 94 V CB 1.983 33.522 31.823 -0.473 0.000 1.013 94 V HN 0.625 nan 8.190 nan 0.000 0.430 95 H N 5.881 124.624 119.070 -0.545 0.000 2.489 95 H HA 0.767 5.323 4.556 -0.000 0.000 0.343 95 H C -0.530 174.477 175.328 -0.535 0.000 1.086 95 H CA -0.244 55.357 56.048 -0.745 0.000 1.198 95 H CB 1.606 30.834 29.762 -0.891 0.000 1.490 95 H HN 0.930 nan 8.280 nan 0.000 0.504 96 I N 1.681 121.642 120.570 -1.015 0.000 2.785 96 I HA 0.653 4.823 4.170 0.000 0.000 0.302 96 I C -1.316 174.258 176.117 -0.905 0.000 1.069 96 I CA -0.936 59.856 61.300 -0.847 0.000 1.045 96 I CB 2.127 39.688 38.000 -0.732 0.000 1.236 96 I HN 0.558 nan 8.210 nan 0.000 0.429 97 c N 2.700 120.854 118.600 -0.743 0.000 2.551 97 c HA 0.759 5.329 4.570 0.000 0.000 0.332 97 c C 0.029 173.781 174.090 -0.562 0.000 1.139 97 c CA -0.199 55.783 56.329 -0.578 0.000 1.328 97 c CB 1.538 43.742 42.510 -0.511 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.990 116.244 114.554 -0.501 0.000 2.900 98 T HA 0.877 5.227 4.350 0.000 0.000 0.295 98 T C -0.713 173.761 174.700 -0.376 0.000 1.044 98 T CA -0.153 61.654 62.100 -0.489 0.000 0.995 98 T CB 1.332 69.816 68.868 -0.641 0.000 1.072 98 T HN 1.025 nan 8.240 nan 0.000 0.473 99 S N 2.854 118.343 115.700 -0.351 0.000 2.541 99 S HA 0.741 5.211 4.470 0.000 0.000 0.271 99 S C -1.740 172.713 174.600 -0.246 0.000 1.133 99 S CA -1.021 56.948 58.200 -0.384 0.000 0.876 99 S CB 1.412 64.443 63.200 -0.280 0.000 1.105 99 S HN 0.949 nan 8.310 nan 0.000 0.470 100 W N 1.974 122.891 121.300 -0.638 0.000 2.915 100 W HA 0.699 5.359 4.660 0.000 0.000 0.337 100 W C -1.412 175.013 176.519 -0.156 0.000 1.102 100 W CA -0.476 56.704 57.345 -0.275 0.000 1.224 100 W CB 1.475 30.856 29.460 -0.132 0.000 1.416 100 W HN 0.935 nan 8.180 nan 0.000 0.503 101 E N 4.357 124.008 120.200 -0.915 0.000 2.220 101 E HA 0.201 4.551 4.350 0.000 0.000 0.256 101 E C 0.190 176.077 176.600 -1.189 0.000 0.881 101 E CA -0.147 55.714 56.400 -0.899 0.000 0.766 101 E CB 2.215 31.684 29.700 -0.384 0.000 1.187 101 E HN 0.520 nan 8.360 nan 0.000 0.419 102 S N 3.502 118.342 115.700 -1.434 0.000 2.359 102 S HA -0.259 4.211 4.470 0.000 0.000 0.223 102 S C 1.906 176.359 174.600 -0.245 0.000 1.039 102 S CA 2.023 59.822 58.200 -0.669 0.000 1.042 102 S CB -0.250 62.816 63.200 -0.222 0.000 0.915 102 S HN 0.688 nan 8.310 nan 0.000 0.439 103 A N 0.155 122.855 122.820 -0.201 0.000 2.159 103 A HA -0.128 4.192 4.320 0.000 0.000 0.222 103 A C 2.152 179.691 177.584 -0.074 0.000 1.163 103 A CA 2.524 54.505 52.037 -0.094 0.000 0.664 103 A CB -0.580 18.372 19.000 -0.080 0.000 0.803 103 A HN 0.923 nan 8.150 nan 0.000 0.470 104 S N -5.005 110.627 115.700 -0.114 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.325 175.905 174.600 -0.034 0.000 1.080 104 S CA 1.083 59.247 58.200 -0.059 0.000 1.159 104 S CB -0.180 62.984 63.200 -0.060 0.000 1.091 104 S HN 2.034 nan 8.310 nan 0.000 0.605 105 G N 1.816 110.563 108.800 -0.088 0.000 2.153 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 105 G C -0.066 174.882 174.900 0.079 0.000 0.994 105 G CA 0.333 45.462 45.100 0.049 0.000 0.698 105 G HN 0.634 nan 8.290 nan 0.000 0.521 106 I N 0.769 121.331 120.570 -0.014 0.000 2.337 106 I HA 0.394 4.564 4.170 0.000 0.000 0.291 106 I C 0.523 176.689 176.117 0.082 0.000 1.046 106 I CA -0.468 60.855 61.300 0.039 0.000 1.324 106 I CB 1.475 39.475 38.000 -0.001 0.000 1.409 106 I HN 0.011 nan 8.210 nan 0.000 0.494 107 V N 7.561 127.591 119.914 0.193 0.000 2.417 107 V HA 0.416 4.536 4.120 0.000 0.000 0.291 107 V C -0.218 175.989 176.094 0.188 0.000 1.024 107 V CA -0.235 62.217 62.300 0.253 0.000 0.861 107 V CB 1.737 33.849 31.823 0.481 0.000 0.985 107 V HN 0.739 nan 8.190 nan 0.000 0.436 108 E N 4.869 125.109 120.200 0.067 0.000 2.222 108 E HA 0.504 4.854 4.350 0.000 0.000 0.272 108 E C -1.709 174.832 176.600 -0.097 0.000 0.982 108 E CA -0.540 55.858 56.400 -0.004 0.000 0.842 108 E CB 2.421 32.207 29.700 0.144 0.000 1.144 108 E HN 0.667 nan 8.360 nan 0.000 0.397 109 F N 2.548 122.158 119.950 -0.566 0.000 2.828 109 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 109 F C -1.837 173.584 175.800 -0.632 0.000 1.200 109 F CA -0.625 56.944 58.000 -0.718 0.000 1.062 109 F CB 0.706 38.782 39.000 -1.540 0.000 1.351 109 F HN 0.406 nan 8.300 nan 0.000 0.504 110 W N 5.995 126.879 121.300 -0.693 0.000 2.433 110 W HA 0.704 5.364 4.660 0.000 0.000 0.315 110 W C -1.167 174.989 176.519 -0.606 0.000 1.087 110 W CA -1.075 55.959 57.345 -0.517 0.000 1.205 110 W CB 1.515 30.716 29.460 -0.432 0.000 1.288 110 W HN 0.166 nan 8.180 nan 0.000 0.504 111 V N 3.766 123.548 119.914 -0.219 0.000 2.487 111 V HA 0.193 4.313 4.120 0.000 0.000 0.298 111 V C -0.275 175.681 176.094 -0.231 0.000 1.028 111 V CA -1.112 61.048 62.300 -0.233 0.000 0.860 111 V CB 1.537 33.316 31.823 -0.073 0.000 0.991 111 V HN 0.636 nan 8.190 nan 0.000 0.427 112 D N 4.208 124.417 120.400 -0.319 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.390 177.183 176.300 -0.845 0.000 1.155 112 D CA 1.872 55.573 54.000 -0.499 0.000 0.649 112 D CB -0.991 39.676 40.800 -0.221 0.000 1.050 112 D HN 1.439 nan 8.370 nan 0.000 0.425 113 G N -0.993 107.311 108.800 -0.826 0.000 2.234 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 113 G C 0.415 175.296 174.900 -0.031 0.000 0.987 113 G CA 0.827 45.586 45.100 -0.567 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.689 122.049 120.400 -0.066 0.000 2.182 114 K HA 0.581 4.901 4.320 0.000 0.000 0.262 114 K C -2.452 174.030 176.600 -0.197 0.000 0.957 114 K CA -1.985 54.274 56.287 -0.047 0.000 0.842 114 K CB 2.548 35.001 32.500 -0.078 0.000 1.099 114 K HN 0.091 nan 8.250 nan 0.000 0.438 115 P HA 0.285 nan 4.420 nan 0.000 0.290 115 P C -1.078 175.871 177.300 -0.585 0.000 1.275 115 P CA -0.707 61.765 63.100 -1.047 0.000 0.841 115 P CB 1.137 31.678 31.700 -1.931 0.000 1.042 116 R N 1.153 121.330 120.500 -0.538 0.000 2.536 116 R HA 0.409 4.749 4.340 0.000 0.000 0.279 116 R C -0.069 176.090 176.300 -0.235 0.000 1.001 116 R CA -1.150 54.777 56.100 -0.289 0.000 1.027 116 R CB 0.399 30.543 30.300 -0.259 0.000 1.096 116 R HN 0.276 nan 8.270 nan 0.000 0.502 117 V N 2.690 122.557 119.914 -0.079 0.000 2.975 117 V HA -0.153 3.967 4.120 0.000 0.000 0.300 117 V C 1.386 177.500 176.094 0.034 0.000 1.186 117 V CA 0.718 63.002 62.300 -0.026 0.000 1.311 117 V CB -0.276 31.565 31.823 0.030 0.000 0.917 117 V HN 0.524 nan 8.190 nan 0.000 0.512 118 R N 3.215 123.720 120.500 0.009 0.000 2.615 118 R HA 0.527 4.867 4.340 0.000 0.000 0.270 118 R C -0.266 176.100 176.300 0.110 0.000 1.081 118 R CA -0.425 55.708 56.100 0.055 0.000 1.154 118 R CB 0.665 30.975 30.300 0.017 0.000 1.063 118 R HN 0.696 nan 8.270 nan 0.000 0.519 119 K N -0.080 120.408 120.400 0.147 0.000 2.495 119 K HA 0.296 4.616 4.320 0.000 0.000 0.268 119 K C -1.114 175.551 176.600 0.108 0.000 1.008 119 K CA -0.747 55.605 56.287 0.107 0.000 0.882 119 K CB 2.266 34.812 32.500 0.077 0.000 1.443 119 K HN 0.327 nan 8.250 nan 0.000 0.447 120 S N 1.022 116.767 115.700 0.075 0.000 2.454 120 S HA 0.682 5.152 4.470 0.000 0.000 0.306 120 S C -1.639 173.026 174.600 0.109 0.000 1.100 120 S CA -0.670 57.585 58.200 0.092 0.000 1.087 120 S CB 0.414 63.649 63.200 0.059 0.000 1.019 120 S HN 0.414 nan 8.310 nan 0.000 0.480 121 L N 4.630 125.963 121.223 0.185 0.000 2.588 121 L HA 0.512 4.852 4.340 0.000 0.000 0.263 121 L C -0.729 176.310 176.870 0.282 0.000 0.935 121 L CA -0.156 54.790 54.840 0.177 0.000 0.891 121 L CB 1.314 43.474 42.059 0.167 0.000 1.318 121 L HN 0.702 nan 8.230 nan 0.000 0.409 122 K N 3.031 123.530 120.400 0.165 0.000 3.451 122 K HA -0.221 4.099 4.320 0.000 0.000 0.273 122 K C -0.135 176.721 176.600 0.427 0.000 0.944 122 K CA 0.771 57.182 56.287 0.207 0.000 0.734 122 K CB -0.670 31.822 32.500 -0.012 0.000 1.437 122 K HN 0.744 nan 8.250 nan 0.000 0.454 123 K N 0.411 120.984 120.400 0.289 0.000 2.412 123 K HA 0.103 4.423 4.320 0.000 0.000 0.284 123 K C 1.246 177.988 176.600 0.237 0.000 1.046 123 K CA 1.225 57.651 56.287 0.232 0.000 0.999 123 K CB 0.180 32.757 32.500 0.128 0.000 0.941 123 K HN 0.547 nan 8.250 nan 0.000 0.474 124 G N 3.536 112.486 108.800 0.249 0.000 2.308 124 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 124 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 124 G C 0.041 175.134 174.900 0.321 0.000 1.032 124 G CA 0.150 45.380 45.100 0.218 0.000 0.623 124 G HN 0.715 nan 8.290 nan 0.000 0.506 125 Y N 2.283 122.766 120.300 0.306 0.000 2.554 125 Y HA 0.409 4.959 4.550 -0.000 0.000 0.353 125 Y C 0.515 176.650 175.900 0.391 0.000 1.269 125 Y CA 1.674 59.940 58.100 0.276 0.000 1.494 125 Y CB 0.663 39.240 38.460 0.195 0.000 1.365 125 Y HN 0.180 nan 8.280 nan 0.000 0.664 126 T N 3.663 118.193 114.554 -0.040 0.000 2.991 126 T HA 0.357 4.707 4.350 0.000 0.000 0.303 126 T C -1.328 173.412 174.700 0.067 0.000 1.015 126 T CA -0.687 61.523 62.100 0.184 0.000 1.007 126 T CB 1.025 69.921 68.868 0.046 0.000 1.034 126 T HN 0.479 nan 8.240 nan 0.000 0.446 127 V N 3.058 123.160 119.914 0.314 0.000 2.583 127 V HA 0.497 4.617 4.120 0.000 0.000 0.287 127 V C 1.362 177.563 176.094 0.179 0.000 1.051 127 V CA -0.316 62.125 62.300 0.236 0.000 1.010 127 V CB 1.168 33.023 31.823 0.055 0.000 0.988 127 V HN 1.038 nan 8.190 nan 0.000 0.478 128 G N 2.938 111.851 108.800 0.188 0.000 2.554 128 G HA2 0.367 4.327 3.960 0.000 0.000 0.238 128 G HA3 0.367 4.327 3.960 0.000 0.000 0.238 128 G C 0.842 175.877 174.900 0.225 0.000 1.259 128 G CA 0.278 45.475 45.100 0.162 0.000 0.843 128 G HN 1.028 nan 8.290 nan 0.000 0.582 129 A N 0.787 123.704 122.820 0.163 0.000 1.881 129 A HA 0.208 4.528 4.320 0.000 0.000 0.210 129 A C 1.383 179.049 177.584 0.138 0.000 1.239 129 A CA 0.930 53.071 52.037 0.174 0.000 0.629 129 A CB -0.429 18.648 19.000 0.128 0.000 0.906 129 A HN 0.782 nan 8.150 nan 0.000 0.460 130 E N 0.542 120.791 120.200 0.082 0.000 2.159 130 E HA 0.514 4.864 4.350 0.000 0.000 0.272 130 E C -0.284 176.324 176.600 0.012 0.000 1.138 130 E CA 0.063 56.491 56.400 0.047 0.000 0.915 130 E CB 0.276 30.001 29.700 0.041 0.000 1.028 130 E HN 0.428 nan 8.360 nan 0.000 0.423 131 A N 3.143 125.922 122.820 -0.068 0.000 2.564 131 A HA 0.596 4.916 4.320 0.000 0.000 0.288 131 A C -0.872 176.596 177.584 -0.193 0.000 1.164 131 A CA -0.709 51.211 52.037 -0.196 0.000 0.712 131 A CB 2.141 20.718 19.000 -0.705 0.000 1.303 131 A HN 0.559 nan 8.150 nan 0.000 0.418 132 S N 0.528 116.114 115.700 -0.190 0.000 2.520 132 S HA 0.616 5.086 4.470 0.000 0.000 0.324 132 S C -0.807 173.625 174.600 -0.280 0.000 1.069 132 S CA -0.401 57.677 58.200 -0.203 0.000 1.121 132 S CB -0.537 62.495 63.200 -0.280 0.000 0.971 132 S HN 0.483 nan 8.310 nan 0.000 0.463 133 I N 5.486 125.911 120.570 -0.240 0.000 2.342 133 I HA 0.482 4.652 4.170 0.000 0.000 0.291 133 I C -0.117 175.905 176.117 -0.158 0.000 1.010 133 I CA -0.373 60.780 61.300 -0.245 0.000 1.308 133 I CB 1.137 39.080 38.000 -0.096 0.000 1.400 133 I HN 0.564 nan 8.210 nan 0.000 0.488 134 I N 6.563 126.997 120.570 -0.226 0.000 2.647 134 I HA 0.364 4.534 4.170 0.000 0.000 0.295 134 I C -1.166 174.881 176.117 -0.118 0.000 1.078 134 I CA -0.898 60.319 61.300 -0.138 0.000 1.048 134 I CB 2.379 40.241 38.000 -0.230 0.000 1.239 134 I HN 0.245 nan 8.210 nan 0.000 0.421 135 L N 3.998 125.218 121.223 -0.005 0.000 2.329 135 L HA 0.647 4.987 4.340 0.000 0.000 0.279 135 L C 0.823 177.619 176.870 -0.122 0.000 1.014 135 L CA 0.270 55.136 54.840 0.045 0.000 0.814 135 L CB 1.199 43.389 42.059 0.219 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.417 110.047 108.800 -0.284 0.000 2.241 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 136 G C 0.360 174.970 174.900 -0.484 0.000 0.998 136 G CA -0.192 44.500 45.100 -0.679 0.000 0.621 136 G HN 0.466 nan 8.290 nan 0.000 0.519 137 Q N -0.238 119.323 119.800 -0.398 0.000 2.484 137 Q HA 0.539 4.879 4.340 0.000 0.000 0.285 137 Q C -1.059 174.767 176.000 -0.291 0.000 1.097 137 Q CA -0.722 54.802 55.803 -0.465 0.000 0.802 137 Q CB 1.717 29.840 28.738 -1.026 0.000 1.444 137 Q HN 0.318 nan 8.270 nan 0.000 0.429 138 E N 1.773 121.902 120.200 -0.118 0.000 2.055 138 E HA 0.152 4.502 4.350 0.000 0.000 0.274 138 E C -0.985 175.750 176.600 0.226 0.000 0.949 138 E CA -0.385 56.068 56.400 0.089 0.000 0.775 138 E CB 0.923 30.740 29.700 0.194 0.000 1.097 138 E HN 0.418 nan 8.360 nan 0.000 0.404 139 Q N 2.729 122.639 119.800 0.183 0.000 2.300 139 Q HA -0.021 4.319 4.340 0.000 0.000 0.262 139 Q C 0.257 176.325 176.000 0.114 0.000 1.109 139 Q CA 0.180 56.123 55.803 0.232 0.000 0.905 139 Q CB 0.480 29.290 28.738 0.119 0.000 1.280 139 Q HN 0.437 nan 8.270 nan 0.000 0.426 140 D N -0.089 120.359 120.400 0.080 0.000 2.469 140 D HA 0.035 4.675 4.640 0.000 0.000 0.213 140 D C -0.200 176.094 176.300 -0.010 0.000 1.135 140 D CA -0.098 53.918 54.000 0.026 0.000 0.834 140 D CB 0.717 41.533 40.800 0.028 0.000 1.009 140 D HN 0.182 nan 8.370 nan 0.000 0.507 141 S N -0.105 115.568 115.700 -0.045 0.000 2.511 141 S HA 0.198 4.668 4.470 0.000 0.000 0.233 141 S C -0.610 173.945 174.600 -0.074 0.000 1.104 141 S CA -0.708 57.455 58.200 -0.062 0.000 1.129 141 S CB -0.624 62.502 63.200 -0.122 0.000 1.159 141 S HN 0.101 nan 8.310 nan 0.000 0.451 142 F N 3.957 123.829 119.950 -0.130 0.000 2.552 142 F HA 0.057 4.584 4.527 -0.000 0.000 0.292 142 F C 1.564 177.275 175.800 -0.150 0.000 1.137 142 F CA 1.655 59.580 58.000 -0.125 0.000 1.496 142 F CB -0.023 38.925 39.000 -0.086 0.000 1.117 142 F HN 0.665 nan 8.300 nan 0.000 0.617 143 G N -0.698 108.043 108.800 -0.099 0.000 2.447 143 G HA2 0.363 4.323 3.960 0.000 0.000 0.211 143 G HA3 0.363 4.323 3.960 0.000 0.000 0.211 143 G C 1.127 175.864 174.900 -0.271 0.000 1.184 143 G CA 0.642 45.660 45.100 -0.137 0.000 0.813 143 G HN 0.664 nan 8.290 nan 0.000 0.540 144 G N -0.131 108.416 108.800 -0.422 0.000 2.687 144 G HA2 0.106 4.066 3.960 0.000 0.000 0.106 144 G HA3 0.106 4.066 3.960 0.000 0.000 0.106 144 G C -0.468 173.940 174.900 -0.820 0.000 1.082 144 G CA 0.090 44.891 45.100 -0.498 0.000 1.394 144 G HN 0.465 nan 8.290 nan 0.000 0.627 145 N N 0.325 118.772 118.700 -0.422 0.000 1.903 145 N HA 0.131 4.871 4.740 0.000 0.000 0.309 145 N C -0.577 174.615 175.510 -0.531 0.000 1.241 145 N CA 0.877 53.746 53.050 -0.302 0.000 0.802 145 N CB -0.044 38.364 38.487 -0.132 0.000 1.026 145 N HN 0.228 nan 8.380 nan 0.000 0.492 146 F N 0.532 120.463 119.950 -0.031 0.000 2.671 146 F HA 0.461 4.988 4.527 -0.000 0.000 0.373 146 F C 0.250 176.047 175.800 -0.004 0.000 1.122 146 F CA -0.825 57.154 58.000 -0.035 0.000 1.082 146 F CB 1.165 40.133 39.000 -0.052 0.000 1.399 146 F HN 0.291 nan 8.300 nan 0.000 0.509 147 E N -0.428 119.910 120.200 0.230 0.000 2.331 147 E HA 0.316 4.666 4.350 0.000 0.000 0.243 147 E C 0.863 177.537 176.600 0.125 0.000 0.925 147 E CA -0.136 56.344 56.400 0.134 0.000 0.760 147 E CB 1.022 30.778 29.700 0.093 0.000 1.254 147 E HN 0.676 nan 8.360 nan 0.000 0.419 148 G N 1.970 110.834 108.800 0.108 0.000 2.681 148 G HA2 -0.401 3.559 3.960 0.000 0.000 0.224 148 G HA3 -0.401 3.559 3.960 0.000 0.000 0.224 148 G C 1.520 176.470 174.900 0.082 0.000 1.100 148 G CA 1.341 46.490 45.100 0.081 0.000 0.743 148 G HN 0.544 nan 8.290 nan 0.000 0.612 149 S N -0.637 115.117 115.700 0.090 0.000 2.547 149 S HA -0.107 4.363 4.470 0.000 0.000 0.255 149 S C 1.761 176.439 174.600 0.130 0.000 0.977 149 S CA 1.803 60.062 58.200 0.098 0.000 0.960 149 S CB -0.188 63.065 63.200 0.088 0.000 0.746 149 S HN 0.655 nan 8.310 nan 0.000 0.532 150 Q N -0.041 119.840 119.800 0.135 0.000 2.028 150 Q HA 0.281 4.621 4.340 0.000 0.000 0.207 150 Q C -0.263 175.790 176.000 0.089 0.000 0.776 150 Q CA -0.200 55.704 55.803 0.168 0.000 1.015 150 Q CB 1.149 30.066 28.738 0.298 0.000 1.215 150 Q HN 0.359 nan 8.270 nan 0.000 0.445 151 S N 0.807 116.533 115.700 0.043 0.000 2.576 151 S HA 0.307 4.777 4.470 0.000 0.000 0.276 151 S C -0.345 174.199 174.600 -0.093 0.000 1.339 151 S CA -0.545 57.622 58.200 -0.055 0.000 1.039 151 S CB 0.444 63.614 63.200 -0.050 0.000 0.902 151 S HN 0.329 nan 8.310 nan 0.000 0.516 152 L N 5.943 127.014 121.223 -0.252 0.000 2.290 152 L HA 0.581 4.921 4.340 0.000 0.000 0.284 152 L C -1.048 175.678 176.870 -0.240 0.000 1.078 152 L CA 0.072 54.717 54.840 -0.326 0.000 0.815 152 L CB 1.038 42.839 42.059 -0.430 0.000 1.162 152 L HN 0.423 nan 8.230 nan 0.000 0.435 153 V N 6.730 126.554 119.914 -0.150 0.000 2.326 153 V HA 0.929 5.049 4.120 0.000 0.000 0.281 153 V C 0.507 176.611 176.094 0.016 0.000 1.015 153 V CA 0.443 62.743 62.300 0.001 0.000 0.823 153 V CB 0.115 31.936 31.823 -0.004 0.000 1.009 153 V HN 1.149 nan 8.190 nan 0.000 0.436 154 G N 4.926 113.828 108.800 0.171 0.000 2.366 154 G HA2 0.141 4.101 3.960 0.000 0.000 0.190 154 G HA3 0.141 4.101 3.960 0.000 0.000 0.190 154 G C -1.977 173.108 174.900 0.308 0.000 1.299 154 G CA -0.604 44.577 45.100 0.136 0.000 1.056 154 G HN 0.524 nan 8.290 nan 0.000 0.468 155 D N -0.173 120.431 120.400 0.339 0.000 2.340 155 D HA 0.775 5.415 4.640 0.000 0.000 0.240 155 D C -0.480 176.194 176.300 0.623 0.000 1.001 155 D CA -0.142 54.137 54.000 0.465 0.000 0.888 155 D CB 2.597 43.651 40.800 0.424 0.000 1.310 155 D HN 0.670 nan 8.370 nan 0.000 0.474 156 I N 0.015 120.985 120.570 0.666 0.000 2.692 156 I HA 0.728 4.898 4.170 0.000 0.000 0.293 156 I C -0.886 175.584 176.117 0.589 0.000 1.200 156 I CA -0.138 61.526 61.300 0.608 0.000 1.036 156 I CB 1.598 39.927 38.000 0.548 0.000 1.258 156 I HN 0.519 nan 8.210 nan 0.000 0.421 157 G N 3.437 112.461 108.800 0.374 0.000 2.548 157 G HA2 0.225 4.185 3.960 0.000 0.000 0.301 157 G HA3 0.225 4.185 3.960 0.000 0.000 0.301 157 G C -0.671 173.853 174.900 -0.626 0.000 1.349 157 G CA -0.472 44.584 45.100 -0.075 0.000 0.792 157 G HN 0.803 nan 8.290 nan 0.000 0.481 158 N N -1.537 116.091 118.700 -1.788 0.000 2.735 158 N HA -0.191 4.549 4.740 0.000 0.000 0.248 158 N C 0.213 175.294 175.510 -0.714 0.000 1.083 158 N CA 0.816 53.117 53.050 -1.248 0.000 0.703 158 N CB -0.952 37.411 38.487 -0.207 0.000 1.005 158 N HN 1.235 nan 8.380 nan 0.000 0.550 159 V N -1.190 118.281 119.914 -0.738 0.000 2.583 159 V HA 0.542 4.662 4.120 0.000 0.000 0.287 159 V C 0.218 176.304 176.094 -0.013 0.000 1.051 159 V CA -0.277 61.918 62.300 -0.176 0.000 1.010 159 V CB 1.430 33.315 31.823 0.104 0.000 0.988 159 V HN 0.231 nan 8.190 nan 0.000 0.478 160 N N 5.237 123.871 118.700 -0.110 0.000 2.396 160 N HA 0.519 5.259 4.740 0.000 0.000 0.275 160 N C -1.532 173.838 175.510 -0.233 0.000 1.218 160 N CA -0.585 52.318 53.050 -0.245 0.000 0.812 160 N CB 2.359 40.522 38.487 -0.541 0.000 1.592 160 N HN 0.829 nan 8.380 nan 0.000 0.480 161 M N 1.393 120.778 119.600 -0.359 0.000 2.271 161 M HA 0.422 4.902 4.480 0.000 0.000 0.285 161 M C -1.873 174.387 176.300 -0.067 0.000 1.059 161 M CA -0.532 54.753 55.300 -0.026 0.000 0.940 161 M CB 2.251 34.911 32.600 0.100 0.000 1.636 161 M HN 0.501 nan 8.290 nan 0.000 0.460 162 W N 2.620 123.897 121.300 -0.037 0.000 2.639 162 W HA 0.290 4.950 4.660 0.000 0.000 0.347 162 W C 0.184 176.728 176.519 0.042 0.000 1.067 162 W CA -0.586 56.711 57.345 -0.080 0.000 1.218 162 W CB 1.474 30.619 29.460 -0.524 0.000 1.393 162 W HN 0.673 nan 8.180 nan 0.000 0.557 163 D N 0.179 120.840 120.400 0.435 0.000 2.370 163 D HA 0.074 4.715 4.640 0.000 0.000 0.230 163 D C -0.329 176.264 176.300 0.489 0.000 1.143 163 D CA 0.054 54.315 54.000 0.435 0.000 0.834 163 D CB -0.645 40.382 40.800 0.379 0.000 0.944 163 D HN 0.144 nan 8.370 nan 0.000 0.504 164 F N -2.468 117.631 119.950 0.248 0.000 2.662 164 F HA 0.602 5.129 4.527 -0.000 0.000 0.312 164 F C -1.059 174.759 175.800 0.030 0.000 1.113 164 F CA -1.876 56.196 58.000 0.120 0.000 0.951 164 F CB 0.909 39.964 39.000 0.092 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.714 123.666 119.914 0.064 0.000 2.415 165 V HA 0.150 4.270 4.120 0.000 0.000 0.267 165 V C 0.166 176.154 176.094 -0.176 0.000 1.042 165 V CA -0.302 61.921 62.300 -0.128 0.000 1.000 165 V CB 0.346 32.124 31.823 -0.075 0.000 1.015 165 V HN 0.571 nan 8.190 nan 0.000 0.478 166 L N 5.350 126.295 121.223 -0.464 0.000 2.485 166 L HA 0.177 4.517 4.340 0.000 0.000 0.275 166 L C 0.934 177.618 176.870 -0.310 0.000 1.207 166 L CA 0.894 55.432 54.840 -0.504 0.000 0.855 166 L CB 1.180 42.739 42.059 -0.833 0.000 1.114 166 L HN 0.917 nan 8.230 nan 0.000 0.485 167 S N 4.287 119.859 115.700 -0.213 0.000 2.617 167 S HA 0.426 4.896 4.470 0.000 0.000 0.269 167 S C -1.810 172.633 174.600 -0.261 0.000 1.292 167 S CA -1.010 57.102 58.200 -0.146 0.000 1.010 167 S CB 1.077 64.237 63.200 -0.067 0.000 0.944 167 S HN 0.522 nan 8.310 nan 0.000 0.536 168 P HA -0.129 nan 4.420 nan 0.000 0.214 168 P C 1.010 178.135 177.300 -0.293 0.000 1.163 168 P CA 1.369 64.285 63.100 -0.306 0.000 0.889 168 P CB -0.082 31.684 31.700 0.110 0.000 0.790 169 D N -0.423 119.895 120.400 -0.137 0.000 2.133 169 D HA -0.203 4.437 4.640 0.000 0.000 0.192 169 D C 1.848 178.064 176.300 -0.140 0.000 1.001 169 D CA 1.250 55.190 54.000 -0.100 0.000 0.844 169 D CB -0.357 40.413 40.800 -0.051 0.000 0.944 169 D HN 0.387 nan 8.370 nan 0.000 0.447 170 E N 0.392 120.486 120.200 -0.177 0.000 2.051 170 E HA -0.136 4.214 4.350 0.000 0.000 0.192 170 E C 2.552 178.983 176.600 -0.281 0.000 0.991 170 E CA 0.567 56.854 56.400 -0.188 0.000 0.799 170 E CB -0.154 29.412 29.700 -0.222 0.000 0.748 170 E HN 0.366 nan 8.360 nan 0.000 0.449 171 I N 1.881 122.167 120.570 -0.472 0.000 2.208 171 I HA -0.301 3.869 4.170 0.000 0.000 0.245 171 I C 2.616 178.505 176.117 -0.380 0.000 1.097 171 I CA 1.070 62.005 61.300 -0.608 0.000 1.363 171 I CB -0.621 36.679 38.000 -1.167 0.000 1.051 171 I HN 0.213 nan 8.210 nan 0.000 0.413 172 N N 0.542 119.058 118.700 -0.307 0.000 2.069 172 N HA -0.199 4.541 4.740 0.000 0.000 0.191 172 N C 1.776 177.272 175.510 -0.025 0.000 1.031 172 N CA 2.186 55.175 53.050 -0.102 0.000 0.852 172 N CB 0.048 38.502 38.487 -0.056 0.000 1.018 172 N HN 0.270 nan 8.380 nan 0.000 0.423 173 T N 1.392 115.918 114.554 -0.046 0.000 2.652 173 T HA -0.134 4.216 4.350 0.000 0.000 0.267 173 T C 1.988 176.721 174.700 0.054 0.000 1.039 173 T CA 1.222 63.324 62.100 0.003 0.000 1.153 173 T CB -0.248 68.630 68.868 0.017 0.000 0.863 173 T HN 0.168 nan 8.240 nan 0.000 0.428 174 I N 0.214 120.827 120.570 0.071 0.000 2.151 174 I HA -0.206 3.964 4.170 0.000 0.000 0.243 174 I C 2.096 178.244 176.117 0.052 0.000 1.080 174 I CA 1.401 62.804 61.300 0.171 0.000 1.339 174 I CB -0.512 37.490 38.000 0.003 0.000 1.039 174 I HN 0.268 nan 8.210 nan 0.000 0.409 175 Y N 0.671 120.840 120.300 -0.218 0.000 2.097 175 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 175 Y C 2.124 177.915 175.900 -0.182 0.000 1.152 175 Y CA 1.447 59.325 58.100 -0.369 0.000 1.136 175 Y CB -0.502 37.783 38.460 -0.291 0.000 0.975 175 Y HN 0.018 nan 8.280 nan 0.000 0.498 176 L N 0.746 121.822 121.223 -0.244 0.000 2.642 176 L HA 0.055 4.395 4.340 0.000 0.000 0.236 176 L C 1.903 178.678 176.870 -0.158 0.000 1.169 176 L CA 1.516 56.187 54.840 -0.282 0.000 0.851 176 L CB -1.643 40.335 42.059 -0.136 0.000 0.968 176 L HN 0.602 nan 8.230 nan 0.000 0.453 177 G N -1.474 107.291 108.800 -0.059 0.000 2.132 177 G HA2 -0.192 3.768 3.960 0.000 0.000 0.228 177 G HA3 -0.192 3.768 3.960 0.000 0.000 0.228 177 G C 0.735 175.649 174.900 0.024 0.000 1.000 177 G CA 0.030 45.150 45.100 0.033 0.000 0.693 177 G HN 0.698 nan 8.290 nan 0.000 0.515 178 G N -0.172 108.651 108.800 0.039 0.000 2.539 178 G HA2 0.615 4.575 3.960 0.000 0.000 0.258 178 G HA3 0.615 4.575 3.960 0.000 0.000 0.258 178 G C -1.957 172.889 174.900 -0.091 0.000 1.202 178 G CA -0.911 44.184 45.100 -0.009 0.000 0.851 178 G HN 0.188 nan 8.290 nan 0.000 0.556 179 P HA 0.261 nan 4.420 nan 0.000 0.267 179 P C -0.734 176.482 177.300 -0.141 0.000 1.205 179 P CA 0.080 62.996 63.100 -0.308 0.000 0.765 179 P CB 0.375 31.982 31.700 -0.155 0.000 0.828 180 F N -0.757 119.284 119.950 0.153 0.000 2.661 180 F HA 0.807 5.334 4.527 -0.000 0.000 0.347 180 F C 0.101 176.042 175.800 0.235 0.000 1.086 180 F CA -1.477 56.674 58.000 0.250 0.000 1.016 180 F CB 0.779 40.023 39.000 0.405 0.000 1.368 180 F HN 0.024 nan 8.300 nan 0.000 0.505 181 S N 1.433 117.510 115.700 0.629 0.000 2.381 181 S HA 0.485 4.955 4.470 0.000 0.000 0.193 181 S C -2.838 171.919 174.600 0.262 0.000 1.287 181 S CA -0.930 57.494 58.200 0.374 0.000 1.199 181 S CB 0.537 63.903 63.200 0.276 0.000 1.214 181 S HN 0.346 nan 8.310 nan 0.000 0.444 182 P HA 0.349 nan 4.420 nan 0.000 0.274 182 P C 0.057 177.199 177.300 -0.263 0.000 1.237 182 P CA -0.358 62.235 63.100 -0.845 0.000 0.793 182 P CB 0.479 31.641 31.700 -0.896 0.000 0.977 183 N N -0.029 118.558 118.700 -0.189 0.000 2.184 183 N HA 0.076 4.816 4.740 0.000 0.000 0.234 183 N C -0.063 175.485 175.510 0.064 0.000 1.282 183 N CA -0.099 52.976 53.050 0.042 0.000 0.877 183 N CB -0.165 38.440 38.487 0.195 0.000 1.184 183 N HN 0.142 nan 8.380 nan 0.000 0.510 184 V N -0.772 119.146 119.914 0.007 0.000 3.177 184 V HA 0.390 4.510 4.120 0.000 0.000 0.219 184 V C -0.741 175.397 176.094 0.073 0.000 1.344 184 V CA 0.181 62.530 62.300 0.083 0.000 1.324 184 V CB 0.462 32.370 31.823 0.142 0.000 1.165 184 V HN 0.090 nan 8.190 nan 0.000 0.510 185 L N 2.516 123.744 121.223 0.009 0.000 2.415 185 L HA 0.602 4.942 4.340 0.000 0.000 0.268 185 L C -0.884 175.978 176.870 -0.013 0.000 0.984 185 L CA -0.109 54.770 54.840 0.065 0.000 0.853 185 L CB 1.176 43.323 42.059 0.148 0.000 1.215 185 L HN 0.211 nan 8.230 nan 0.000 0.419 186 N N 2.495 121.229 118.700 0.057 0.000 2.446 186 N HA 0.102 4.842 4.740 0.000 0.000 0.265 186 N C 0.591 176.232 175.510 0.219 0.000 0.975 186 N CA -0.422 52.680 53.050 0.087 0.000 0.928 186 N CB 1.067 39.593 38.487 0.065 0.000 1.160 186 N HN 0.668 nan 8.380 nan 0.000 0.495 187 W N 4.162 125.506 121.300 0.072 0.000 2.374 187 W HA -0.081 4.579 4.660 0.000 0.000 0.288 187 W C 0.990 177.578 176.519 0.116 0.000 1.218 187 W CA 0.685 58.097 57.345 0.113 0.000 1.245 187 W CB 0.365 29.911 29.460 0.143 0.000 1.126 187 W HN 0.580 nan 8.180 nan 0.000 0.545 188 R N -0.236 120.406 120.500 0.237 0.000 2.280 188 R HA -0.003 4.337 4.340 0.000 0.000 0.207 188 R C 0.703 177.021 176.300 0.029 0.000 1.043 188 R CA 0.946 57.110 56.100 0.106 0.000 1.006 188 R CB -0.052 30.330 30.300 0.137 0.000 0.885 188 R HN -0.022 nan 8.270 nan 0.000 0.467 189 A N 0.804 123.647 122.820 0.037 0.000 3.234 189 A HA 0.204 4.524 4.320 0.000 0.000 0.247 189 A C -0.780 176.827 177.584 0.039 0.000 0.938 189 A CA -0.593 51.460 52.037 0.027 0.000 1.039 189 A CB 0.246 19.271 19.000 0.042 0.000 1.197 189 A HN 0.070 nan 8.150 nan 0.000 0.498 190 L N 0.412 121.640 121.223 0.009 0.000 2.397 190 L HA 0.385 4.725 4.340 0.000 0.000 0.271 190 L C 0.358 177.320 176.870 0.154 0.000 1.148 190 L CA 0.687 55.573 54.840 0.076 0.000 0.825 190 L CB 0.709 42.747 42.059 -0.035 0.000 1.117 190 L HN 0.312 nan 8.230 nan 0.000 0.456 191 K N 4.413 124.920 120.400 0.178 0.000 2.521 191 K HA 0.319 4.639 4.320 0.000 0.000 0.248 191 K C -1.531 175.181 176.600 0.187 0.000 0.978 191 K CA -0.545 55.811 56.287 0.115 0.000 0.947 191 K CB 0.797 33.336 32.500 0.065 0.000 1.165 191 K HN 0.582 nan 8.250 nan 0.000 0.445 192 Y N -0.313 120.014 120.300 0.045 0.000 2.773 192 Y HA 0.638 5.188 4.550 0.000 0.000 0.323 192 Y C -0.971 174.937 175.900 0.013 0.000 1.183 192 Y CA -1.397 56.731 58.100 0.047 0.000 1.144 192 Y CB 1.213 39.726 38.460 0.088 0.000 1.340 192 Y HN 0.340 nan 8.280 nan 0.000 0.531 193 E N 1.263 121.533 120.200 0.117 0.000 2.378 193 E HA 0.487 4.837 4.350 0.000 0.000 0.282 193 E C -1.865 174.749 176.600 0.023 0.000 0.910 193 E CA -0.567 55.823 56.400 -0.017 0.000 0.816 193 E CB 1.849 31.540 29.700 -0.015 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.856 122.781 119.914 0.019 0.000 3.264 194 V HA 0.401 4.521 4.120 0.000 0.000 0.304 194 V C -0.041 175.902 176.094 -0.252 0.000 1.086 194 V CA -0.248 61.988 62.300 -0.108 0.000 1.090 194 V CB 1.386 33.191 31.823 -0.030 0.000 1.112 194 V HN 0.767 nan 8.190 nan 0.000 0.472 195 Q N 0.213 119.773 119.800 -0.400 0.000 2.548 195 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 195 Q C -0.499 175.271 176.000 -0.383 0.000 0.838 195 Q CA 0.753 56.293 55.803 -0.438 0.000 1.032 195 Q CB 1.134 29.459 28.738 -0.689 0.000 1.548 195 Q HN 1.520 nan 8.270 nan 0.000 0.479 196 G N 2.474 111.138 108.800 -0.226 0.000 2.428 196 G HA2 -0.158 3.802 3.960 0.000 0.000 0.202 196 G HA3 -0.158 3.802 3.960 0.000 0.000 0.202 196 G C -1.143 173.632 174.900 -0.208 0.000 1.247 196 G CA -0.404 44.604 45.100 -0.153 0.000 1.020 196 G HN 0.534 nan 8.290 nan 0.000 0.529 197 E N -0.036 120.066 120.200 -0.164 0.000 1.856 197 E HA 0.488 4.838 4.350 0.000 0.000 0.263 197 E C -0.096 176.262 176.600 -0.404 0.000 1.137 197 E CA 0.231 56.462 56.400 -0.282 0.000 1.007 197 E CB 0.650 30.319 29.700 -0.052 0.000 1.117 197 E HN 1.606 nan 8.360 nan 0.000 0.438 198 V N 3.748 123.234 119.914 -0.715 0.000 2.733 198 V HA 0.645 4.765 4.120 0.000 0.000 0.306 198 V C -1.525 174.122 176.094 -0.746 0.000 1.084 198 V CA -0.625 61.289 62.300 -0.643 0.000 0.905 198 V CB 0.711 32.243 31.823 -0.485 0.000 1.010 198 V HN 0.346 nan 8.190 nan 0.000 0.424 199 F N 2.171 122.056 119.950 -0.109 0.000 2.613 199 F HA 0.810 5.337 4.527 -0.000 0.000 0.342 199 F C 0.592 176.390 175.800 -0.003 0.000 1.066 199 F CA -0.945 57.037 58.000 -0.030 0.000 1.002 199 F CB 2.088 41.066 39.000 -0.036 0.000 1.319 199 F HN 0.395 nan 8.300 nan 0.000 0.495 200 T N 2.305 116.985 114.554 0.211 0.000 2.788 200 T HA 0.490 4.840 4.350 0.000 0.000 0.296 200 T C -0.527 174.178 174.700 0.007 0.000 1.009 200 T CA -0.772 61.350 62.100 0.038 0.000 0.949 200 T CB 0.645 69.513 68.868 -0.000 0.000 0.946 200 T HN 0.209 nan 8.240 nan 0.000 0.453 201 K N 2.855 123.229 120.400 -0.043 0.000 2.444 201 K HA 0.587 4.907 4.320 0.000 0.000 0.252 201 K C -2.962 173.568 176.600 -0.115 0.000 0.993 201 K CA -2.778 53.468 56.287 -0.069 0.000 0.847 201 K CB 1.269 33.730 32.500 -0.065 0.000 1.340 201 K HN 0.164 nan 8.250 nan 0.000 0.446 202 P HA 0.009 nan 4.420 nan 0.000 0.268 202 P C -0.510 176.636 177.300 -0.257 0.000 1.204 202 P CA -0.095 62.909 63.100 -0.159 0.000 0.768 202 P CB 0.263 31.884 31.700 -0.131 0.000 0.842 203 Q N 2.319 121.896 119.800 -0.373 0.000 2.364 203 Q HA 0.093 4.433 4.340 0.000 0.000 0.267 203 Q C -0.041 175.540 176.000 -0.698 0.000 0.999 203 Q CA -0.073 55.277 55.803 -0.754 0.000 0.886 203 Q CB 0.344 28.456 28.738 -1.042 0.000 1.243 203 Q HN 0.330 nan 8.270 nan 0.000 0.415 204 L N 0.934 121.699 121.223 -0.764 0.000 2.162 204 L HA 0.078 4.418 4.340 0.000 0.000 0.205 204 L C 0.687 177.373 176.870 -0.308 0.000 1.086 204 L CA 0.305 54.924 54.840 -0.369 0.000 0.778 204 L CB -0.341 41.655 42.059 -0.104 0.000 0.928 204 L HN 0.744 nan 8.230 nan 0.000 0.446 205 W N 1.122 122.322 121.300 -0.168 0.000 2.170 205 W HA 0.481 5.141 4.660 0.000 0.000 0.336 205 W C -2.080 174.305 176.519 -0.223 0.000 1.283 205 W CA -2.570 54.630 57.345 -0.243 0.000 1.224 205 W CB -1.235 27.995 29.460 -0.384 0.000 1.132 205 W HN -0.258 nan 8.180 nan 0.000 0.571 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 206 P CB 0.000 31.686 31.700 -0.023 0.000 0.726