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 3gpt_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.764 174.700 0.107 0.000 1.109 -8 T CA 0.000 62.170 62.100 0.118 0.000 1.349 -8 T CB 0.000 68.927 68.868 0.097 0.000 0.612 -7 Q N 1.313 121.214 119.800 0.168 0.000 2.975 -7 Q HA 0.776 5.116 4.340 -0.000 0.000 0.352 -7 Q C -1.780 174.075 176.000 -0.243 0.000 0.817 -7 Q CA -1.310 54.498 55.803 0.007 0.000 0.830 -7 Q CB 1.725 30.482 28.738 0.032 0.000 1.346 -7 Q HN 0.644 nan 8.270 nan 0.000 0.505 -6 Q N -0.437 119.107 119.800 -0.427 0.000 2.284 -6 Q HA 0.571 4.911 4.340 -0.000 0.000 0.269 -6 Q C -2.836 172.768 176.000 -0.661 0.000 1.026 -6 Q CA -2.060 53.304 55.803 -0.732 0.000 0.831 -6 Q CB 2.348 30.842 28.738 -0.407 0.000 1.322 -6 Q HN 0.424 nan 8.270 nan 0.000 0.419 -5 P HA 0.062 nan 4.420 nan 0.000 0.268 -5 P C -0.282 176.838 177.300 -0.299 0.000 1.205 -5 P CA -0.203 62.580 63.100 -0.529 0.000 0.771 -5 P CB 1.204 32.551 31.700 -0.589 0.000 0.858 -4 I N 1.846 122.323 120.570 -0.156 0.000 3.744 -4 I HA 0.070 4.240 4.170 -0.000 0.000 0.240 -4 I C 0.845 176.946 176.117 -0.026 0.000 1.096 -4 I CA 0.437 61.662 61.300 -0.126 0.000 1.558 -4 I CB -0.604 37.380 38.000 -0.026 0.000 1.531 -4 I HN 0.039 nan 8.210 nan 0.000 0.459 -3 V N 3.451 123.437 119.914 0.120 0.000 2.406 -3 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 -3 V C 0.156 176.341 176.094 0.153 0.000 1.043 -3 V CA -0.147 62.288 62.300 0.225 0.000 0.915 -3 V CB 0.793 32.815 31.823 0.332 0.000 0.988 -3 V HN 0.602 nan 8.190 nan 0.000 0.466 -2 T N 1.945 116.588 114.554 0.149 0.000 2.907 -2 T HA 0.838 5.188 4.350 -0.000 0.000 0.292 -2 T C 0.008 174.800 174.700 0.155 0.000 1.043 -2 T CA -0.347 61.835 62.100 0.137 0.000 1.003 -2 T CB 2.055 70.990 68.868 0.111 0.000 1.084 -2 T HN 0.818 nan 8.240 nan 0.000 0.483 2 S N 0.220 116.028 115.700 0.181 0.000 2.542 2 S HA 0.361 4.831 4.470 -0.000 0.000 0.287 2 S C -0.403 174.272 174.600 0.126 0.000 1.315 2 S CA -0.161 58.136 58.200 0.162 0.000 1.037 2 S CB 0.258 63.554 63.200 0.161 0.000 0.822 2 S HN 0.633 nan 8.310 nan 0.000 0.513 3 V N 4.335 124.324 119.914 0.124 0.000 2.488 3 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 3 V C -0.276 175.878 176.094 0.099 0.000 1.027 3 V CA -0.710 61.655 62.300 0.108 0.000 0.862 3 V CB 1.375 33.270 31.823 0.120 0.000 1.008 3 V HN 0.787 nan 8.190 nan 0.000 0.428 4 I N 3.197 123.807 120.570 0.067 0.000 2.648 4 I HA 1.021 5.191 4.170 -0.000 0.000 0.304 4 I C -0.244 175.904 176.117 0.053 0.000 1.009 4 I CA -0.447 60.886 61.300 0.055 0.000 1.114 4 I CB 1.951 39.967 38.000 0.026 0.000 1.293 4 I HN 0.724 nan 8.210 nan 0.000 0.449 5 S N 5.753 121.485 115.700 0.053 0.000 2.611 5 S HA 0.865 5.335 4.470 -0.000 0.000 0.268 5 S C -0.790 173.839 174.600 0.048 0.000 1.156 5 S CA -0.818 57.416 58.200 0.055 0.000 0.817 5 S CB 2.085 65.325 63.200 0.066 0.000 1.122 5 S HN 1.251 nan 8.310 nan 0.000 0.466 6 M N -0.459 119.175 119.600 0.057 0.000 2.895 6 M HA 0.599 5.079 4.480 -0.000 0.000 0.271 6 M C -2.461 173.881 176.300 0.070 0.000 1.174 6 M CA -0.903 54.428 55.300 0.051 0.000 0.816 6 M CB 1.838 34.472 32.600 0.057 0.000 1.647 6 M HN 0.819 nan 8.290 nan 0.000 0.506 7 K N 0.718 121.141 120.400 0.037 0.000 2.259 7 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 7 K C -1.624 175.003 176.600 0.046 0.000 0.936 7 K CA -0.691 55.589 56.287 -0.013 0.000 0.810 7 K CB 1.715 34.160 32.500 -0.091 0.000 1.143 7 K HN 0.726 nan 8.250 nan 0.000 0.427 8 Y N -1.717 118.581 120.300 -0.003 0.000 2.833 8 Y HA 0.350 4.900 4.550 -0.000 0.000 0.323 8 Y C -0.758 175.140 175.900 -0.003 0.000 1.220 8 Y CA -1.669 56.429 58.100 -0.003 0.000 1.174 8 Y CB -0.413 38.047 38.460 0.000 0.000 1.404 8 Y HN 0.684 nan 8.280 nan 0.000 0.607 9 D N 1.018 121.515 120.400 0.161 0.000 2.383 9 D HA -0.041 4.599 4.640 -0.000 0.000 0.275 9 D C 0.760 177.018 176.300 -0.070 0.000 1.344 9 D CA 0.371 54.398 54.000 0.044 0.000 0.984 9 D CB -0.383 40.482 40.800 0.109 0.000 1.104 9 D HN 0.744 nan 8.370 nan 0.000 0.524 10 N N 1.711 120.396 118.700 -0.027 0.000 1.894 10 N HA -0.310 4.430 4.740 -0.000 0.000 0.214 10 N C 0.547 176.048 175.510 -0.015 0.000 1.218 10 N CA 2.141 55.183 53.050 -0.014 0.000 0.917 10 N CB -0.912 37.571 38.487 -0.007 0.000 1.324 10 N HN 0.598 nan 8.380 nan 0.000 0.697 11 G N -1.614 106.515 108.800 -1.118 0.000 3.247 11 G HA2 0.692 4.652 3.960 -0.000 0.000 0.199 11 G HA3 0.692 4.652 3.960 -0.000 0.000 0.199 11 G C -0.924 173.481 174.900 -0.825 0.000 1.172 11 G CA -0.066 44.563 45.100 -0.786 0.000 0.844 11 G HN 0.853 nan 8.290 nan 0.000 0.619 12 V N -2.092 117.663 119.914 -0.266 0.000 3.007 12 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 12 V C 0.092 176.313 176.094 0.211 0.000 1.120 12 V CA -0.820 61.476 62.300 -0.006 0.000 0.980 12 V CB 1.841 33.663 31.823 -0.002 0.000 1.033 12 V HN 0.699 nan 8.190 nan 0.000 0.429 13 I N 0.982 121.675 120.570 0.204 0.000 4.197 13 I HA 0.410 4.580 4.170 -0.000 0.000 0.307 13 I C -0.186 175.983 176.117 0.087 0.000 1.236 13 I CA 0.650 62.040 61.300 0.150 0.000 1.321 13 I CB 1.104 39.183 38.000 0.132 0.000 1.309 13 I HN 0.431 nan 8.210 nan 0.000 0.450 14 I N 1.072 121.644 120.570 0.004 0.000 2.802 14 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 14 I C -0.390 175.739 176.117 0.020 0.000 1.176 14 I CA -0.641 60.663 61.300 0.007 0.000 1.025 14 I CB 1.771 39.758 38.000 -0.021 0.000 1.243 14 I HN 0.185 nan 8.210 nan 0.000 0.424 15 A N 3.405 126.249 122.820 0.041 0.000 2.621 15 A HA 0.656 4.976 4.320 -0.000 0.000 0.413 15 A C -1.805 175.825 177.584 0.076 0.000 0.733 15 A CA -0.180 51.898 52.037 0.068 0.000 0.506 15 A CB -0.383 18.681 19.000 0.107 0.000 2.054 15 A HN 2.068 nan 8.150 nan 0.000 0.439 16 A N 0.761 123.656 122.820 0.125 0.000 2.555 16 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 16 A C -0.767 176.925 177.584 0.181 0.000 1.060 16 A CA 0.217 52.326 52.037 0.120 0.000 0.710 16 A CB 0.956 20.026 19.000 0.116 0.000 1.282 16 A HN 2.143 nan 8.150 nan 0.000 0.399 17 D N 2.577 123.069 120.400 0.153 0.000 2.745 17 D HA 0.301 4.941 4.640 -0.000 0.000 0.229 17 D C 1.149 177.552 176.300 0.171 0.000 1.088 17 D CA 1.058 55.176 54.000 0.196 0.000 1.054 17 D CB -1.033 39.848 40.800 0.136 0.000 1.132 17 D HN 1.613 nan 8.370 nan 0.000 0.464 18 T N -1.538 113.046 114.554 0.050 0.000 13.889 18 T HA -0.402 3.948 4.350 -0.000 0.000 0.419 18 T C 0.496 175.223 174.700 0.046 0.000 1.441 18 T CA 0.677 62.805 62.100 0.046 0.000 2.341 18 T CB -1.720 67.180 68.868 0.052 0.000 2.774 18 T HN 0.622 nan 8.240 nan 0.000 0.402 19 L N 3.821 125.130 121.223 0.143 0.000 2.832 19 L HA 0.357 4.697 4.340 -0.000 0.000 0.334 19 L C 0.889 177.865 176.870 0.177 0.000 1.254 19 L CA 1.506 56.438 54.840 0.153 0.000 0.844 19 L CB -0.488 41.653 42.059 0.137 0.000 1.090 19 L HN 1.357 nan 8.230 nan 0.000 0.550 20 G N 4.089 113.022 108.800 0.221 0.000 2.938 20 G HA2 0.537 4.497 3.960 -0.000 0.000 0.308 20 G HA3 0.537 4.497 3.960 -0.000 0.000 0.308 20 G C -0.643 174.399 174.900 0.237 0.000 1.422 20 G CA -0.242 45.027 45.100 0.282 0.000 1.071 20 G HN 0.781 nan 8.290 nan 0.000 0.530 21 S N 0.625 116.432 115.700 0.178 0.000 2.617 21 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 21 S C -0.915 173.793 174.600 0.180 0.000 1.292 21 S CA -0.246 58.035 58.200 0.134 0.000 1.010 21 S CB 1.266 64.531 63.200 0.109 0.000 0.944 21 S HN 0.578 nan 8.310 nan 0.000 0.536 22 Y N 1.400 121.689 120.300 -0.019 0.000 2.705 22 Y HA 0.473 5.023 4.550 -0.000 0.000 0.355 22 Y C 0.677 176.564 175.900 -0.021 0.000 1.039 22 Y CA 0.554 58.640 58.100 -0.023 0.000 1.233 22 Y CB -0.341 38.072 38.460 -0.079 0.000 1.103 22 Y HN 1.010 nan 8.280 nan 0.000 0.624 23 G N 1.841 110.578 108.800 -0.106 0.000 2.531 23 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.274 23 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.274 23 G C 1.027 175.929 174.900 0.002 0.000 1.159 23 G CA 0.403 45.448 45.100 -0.092 0.000 0.969 23 G HN 1.125 nan 8.290 nan 0.000 0.554 24 S N -0.269 115.438 115.700 0.013 0.000 2.603 24 S HA 0.444 4.914 4.470 -0.000 0.000 0.220 24 S C 0.869 175.493 174.600 0.040 0.000 0.967 24 S CA 1.197 59.413 58.200 0.028 0.000 0.920 24 S CB 0.288 63.500 63.200 0.020 0.000 0.773 24 S HN 1.495 nan 8.310 nan 0.000 0.529 25 L N 2.391 123.653 121.223 0.065 0.000 2.265 25 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 25 L C -0.334 176.552 176.870 0.027 0.000 1.058 25 L CA -0.574 54.296 54.840 0.050 0.000 0.809 25 L CB 0.562 42.670 42.059 0.081 0.000 1.179 25 L HN 0.233 nan 8.230 nan 0.000 0.429 26 L N 6.447 127.672 121.223 0.003 0.000 2.391 26 L HA 0.287 4.627 4.340 -0.000 0.000 0.249 26 L C 1.610 178.436 176.870 -0.074 0.000 1.308 26 L CA -0.061 54.781 54.840 0.002 0.000 1.209 26 L CB -0.552 41.526 42.059 0.031 0.000 1.401 26 L HN 0.786 nan 8.230 nan 0.000 0.416 27 R N 1.552 121.941 120.500 -0.185 0.000 2.070 27 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 27 R C -0.085 175.858 176.300 -0.596 0.000 1.137 27 R CA 1.374 57.169 56.100 -0.508 0.000 0.945 27 R CB 0.224 29.994 30.300 -0.883 0.000 0.845 27 R HN 0.226 nan 8.270 nan 0.000 0.430 28 F N -0.667 119.309 119.950 0.043 0.000 2.482 28 F HA 0.324 4.851 4.527 0.000 0.000 0.331 28 F C 0.312 176.141 175.800 0.048 0.000 1.115 28 F CA -0.959 57.063 58.000 0.037 0.000 0.955 28 F CB 1.911 40.935 39.000 0.040 0.000 1.136 28 F HN -0.096 nan 8.300 nan 0.000 0.452 29 N N 0.392 119.226 118.700 0.223 0.000 2.184 29 N HA 0.155 4.895 4.740 -0.000 0.000 0.206 29 N C 1.183 176.765 175.510 0.121 0.000 1.151 29 N CA 0.054 53.190 53.050 0.143 0.000 0.878 29 N CB 0.833 39.376 38.487 0.095 0.000 1.014 29 N HN 0.791 nan 8.380 nan 0.000 0.512 30 G N 0.393 109.267 108.800 0.122 0.000 3.959 30 G HA2 0.250 4.210 3.960 -0.000 0.000 0.298 30 G HA3 0.250 4.210 3.960 -0.000 0.000 0.298 30 G C -0.388 174.556 174.900 0.073 0.000 1.211 30 G CA -0.152 44.996 45.100 0.080 0.000 1.001 30 G HN -0.029 nan 8.290 nan 0.000 0.561 31 V N 0.881 120.856 119.914 0.100 0.000 2.432 31 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 31 V C -0.081 176.075 176.094 0.103 0.000 1.046 31 V CA -0.727 61.628 62.300 0.091 0.000 0.945 31 V CB 1.326 33.221 31.823 0.120 0.000 0.992 31 V HN 0.354 nan 8.190 nan 0.000 0.471 32 E N 4.719 124.974 120.200 0.093 0.000 2.115 32 E HA 0.337 4.687 4.350 -0.000 0.000 0.282 32 E C 0.517 177.196 176.600 0.132 0.000 0.987 32 E CA -0.174 56.304 56.400 0.130 0.000 0.797 32 E CB 0.783 30.553 29.700 0.118 0.000 1.086 32 E HN 0.501 nan 8.360 nan 0.000 0.397 33 R N 3.883 124.474 120.500 0.152 0.000 2.432 33 R HA 0.303 4.643 4.340 -0.000 0.000 0.260 33 R C -0.148 176.242 176.300 0.150 0.000 0.935 33 R CA -0.154 56.028 56.100 0.137 0.000 1.080 33 R CB 0.340 30.718 30.300 0.130 0.000 1.155 33 R HN 0.374 nan 8.270 nan 0.000 0.531 34 L N 2.271 123.617 121.223 0.205 0.000 2.298 34 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 34 L C -0.629 176.416 176.870 0.293 0.000 1.013 34 L CA -0.836 54.142 54.840 0.230 0.000 0.824 34 L CB 1.660 43.833 42.059 0.190 0.000 1.221 34 L HN -0.083 nan 8.230 nan 0.000 0.418 35 I N 4.954 125.645 120.570 0.202 0.000 2.330 35 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 35 I C -2.315 173.892 176.117 0.149 0.000 1.025 35 I CA -2.793 58.596 61.300 0.149 0.000 1.197 35 I CB 1.014 39.069 38.000 0.091 0.000 1.358 35 I HN 0.222 nan 8.210 nan 0.000 0.467 36 P HA 0.285 nan 4.420 nan 0.000 0.285 36 P C -0.561 176.770 177.300 0.051 0.000 1.259 36 P CA -0.311 62.864 63.100 0.124 0.000 0.794 36 P CB 1.221 32.989 31.700 0.113 0.000 0.940 37 V N 3.527 123.466 119.914 0.042 0.000 2.357 37 V HA 0.621 4.741 4.120 -0.000 0.000 0.281 37 V C 0.850 176.943 176.094 -0.002 0.000 1.015 37 V CA 0.357 62.663 62.300 0.009 0.000 0.827 37 V CB 0.306 32.133 31.823 0.007 0.000 1.018 37 V HN 1.001 nan 8.190 nan 0.000 0.432 38 G N 5.502 114.295 108.800 -0.012 0.000 2.509 38 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.259 38 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.259 38 G C -0.004 174.896 174.900 0.000 0.000 1.169 38 G CA 0.556 45.647 45.100 -0.015 0.000 0.953 38 G HN 1.136 nan 8.290 nan 0.000 0.563 39 D N -0.563 119.837 120.400 -0.000 0.000 2.636 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.270 39 D C 0.666 176.974 176.300 0.014 0.000 1.430 39 D CA 0.571 54.580 54.000 0.015 0.000 0.796 39 D CB -1.091 39.715 40.800 0.011 0.000 1.117 39 D HN 0.879 nan 8.370 nan 0.000 0.480 40 N N -1.221 117.479 118.700 0.000 0.000 2.082 40 N HA 0.086 4.826 4.740 -0.000 0.000 0.228 40 N C -0.661 174.843 175.510 -0.010 0.000 1.341 40 N CA -0.437 52.606 53.050 -0.011 0.000 0.873 40 N CB 0.958 39.417 38.487 -0.046 0.000 1.137 40 N HN -0.123 nan 8.380 nan 0.000 0.505 41 T N 0.809 115.368 114.554 0.009 0.000 2.933 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 41 T C -1.258 173.483 174.700 0.069 0.000 1.092 41 T CA -0.464 61.650 62.100 0.023 0.000 1.008 41 T CB 2.937 71.795 68.868 -0.017 0.000 1.102 41 T HN -0.099 nan 8.240 nan 0.000 0.469 42 V N 2.558 122.528 119.914 0.094 0.000 2.623 42 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 42 V C -0.674 175.494 176.094 0.124 0.000 1.054 42 V CA -0.777 61.597 62.300 0.124 0.000 0.882 42 V CB 2.125 34.024 31.823 0.127 0.000 1.002 42 V HN 0.757 nan 8.190 nan 0.000 0.424 43 V N 3.729 123.718 119.914 0.125 0.000 2.347 43 V HA 0.688 4.808 4.120 -0.000 0.000 0.280 43 V C 0.740 176.904 176.094 0.116 0.000 1.021 43 V CA -0.290 62.082 62.300 0.120 0.000 0.847 43 V CB 1.607 33.492 31.823 0.103 0.000 0.990 43 V HN 0.958 nan 8.190 nan 0.000 0.444 44 G N 5.422 114.288 108.800 0.110 0.000 2.322 44 G HA2 0.727 4.687 3.960 -0.000 0.000 0.309 44 G HA3 0.727 4.687 3.960 -0.000 0.000 0.309 44 G C -0.792 174.162 174.900 0.090 0.000 1.121 44 G CA -0.402 44.760 45.100 0.104 0.000 0.886 44 G HN 0.615 nan 8.290 nan 0.000 0.447 45 I N 1.810 122.436 120.570 0.092 0.000 2.465 45 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 45 I C 0.199 176.374 176.117 0.097 0.000 1.014 45 I CA -0.711 60.637 61.300 0.079 0.000 1.093 45 I CB 2.402 40.447 38.000 0.075 0.000 1.267 45 I HN 0.579 nan 8.210 nan 0.000 0.431 46 S N 3.480 119.238 115.700 0.096 0.000 2.638 46 S HA 1.013 5.483 4.470 -0.000 0.000 0.302 46 S C -0.059 174.623 174.600 0.137 0.000 1.096 46 S CA -0.141 58.134 58.200 0.125 0.000 0.953 46 S CB 2.264 65.549 63.200 0.141 0.000 1.107 46 S HN 1.298 nan 8.310 nan 0.000 0.503 47 G N 0.911 109.812 108.800 0.169 0.000 2.416 47 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.203 47 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.203 47 G C -0.939 174.075 174.900 0.190 0.000 1.227 47 G CA -0.216 45.015 45.100 0.218 0.000 1.041 47 G HN 1.110 nan 8.290 nan 0.000 0.546 48 D N 0.519 121.048 120.400 0.214 0.000 2.472 48 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 48 D C 1.956 178.334 176.300 0.130 0.000 1.174 48 D CA 0.003 54.090 54.000 0.144 0.000 0.883 48 D CB 0.234 41.123 40.800 0.148 0.000 1.149 48 D HN 0.380 nan 8.370 nan 0.000 0.488 49 I N 2.717 123.358 120.570 0.119 0.000 2.439 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 49 I C 2.264 178.434 176.117 0.088 0.000 1.139 49 I CA 0.760 62.124 61.300 0.107 0.000 1.438 49 I CB -1.003 37.067 38.000 0.115 0.000 1.085 49 I HN 0.516 nan 8.210 nan 0.000 0.427 50 S N 0.464 116.214 115.700 0.084 0.000 2.402 50 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 50 S C 1.530 176.188 174.600 0.096 0.000 1.021 50 S CA 1.156 59.399 58.200 0.072 0.000 0.974 50 S CB -0.314 62.920 63.200 0.058 0.000 0.800 50 S HN 0.337 nan 8.310 nan 0.000 0.484 51 D N 1.156 121.619 120.400 0.106 0.000 2.183 51 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 51 D C 1.841 178.233 176.300 0.154 0.000 0.969 51 D CA 0.989 55.067 54.000 0.131 0.000 0.842 51 D CB -0.383 40.493 40.800 0.126 0.000 0.957 51 D HN 0.465 nan 8.370 nan 0.000 0.484 52 M N 0.427 120.099 119.600 0.119 0.000 2.086 52 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 52 M C 1.870 178.221 176.300 0.085 0.000 1.067 52 M CA 1.518 56.876 55.300 0.098 0.000 1.116 52 M CB 0.013 32.667 32.600 0.091 0.000 1.348 52 M HN -0.086 nan 8.290 nan 0.000 0.407 53 Q N -1.287 118.563 119.800 0.083 0.000 2.170 53 Q HA -0.269 4.071 4.340 -0.000 0.000 0.203 53 Q C 1.917 177.959 176.000 0.071 0.000 0.976 53 Q CA 1.976 57.815 55.803 0.060 0.000 0.858 53 Q CB -0.475 28.291 28.738 0.047 0.000 0.907 53 Q HN 0.709 nan 8.270 nan 0.000 0.433 54 H N 0.684 119.770 119.070 0.026 0.000 2.357 54 H HA -0.030 4.526 4.556 0.000 0.000 0.301 54 H C 1.769 177.116 175.328 0.032 0.000 1.082 54 H CA 1.473 57.537 56.048 0.027 0.000 1.342 54 H CB -0.045 29.734 29.762 0.027 0.000 1.389 54 H HN 0.132 nan 8.280 nan 0.000 0.511 55 I N 0.303 120.874 120.570 0.003 0.000 2.361 55 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 55 I C 2.328 178.419 176.117 -0.044 0.000 1.133 55 I CA 1.281 62.560 61.300 -0.035 0.000 1.413 55 I CB -0.284 37.740 38.000 0.041 0.000 1.073 55 I HN 0.441 nan 8.210 nan 0.000 0.424 56 E N 0.700 120.887 120.200 -0.021 0.000 2.058 56 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 56 E C 2.333 178.905 176.600 -0.048 0.000 0.997 56 E CA 1.167 57.557 56.400 -0.016 0.000 0.801 56 E CB -0.064 29.634 29.700 -0.002 0.000 0.746 56 E HN 0.319 nan 8.360 nan 0.000 0.450 57 R N 0.579 121.029 120.500 -0.083 0.000 2.081 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 57 R C 2.433 178.665 176.300 -0.113 0.000 1.131 57 R CA 0.966 57.008 56.100 -0.096 0.000 0.960 57 R CB -0.169 30.067 30.300 -0.107 0.000 0.856 57 R HN 0.170 nan 8.270 nan 0.000 0.436 58 L N 0.512 121.639 121.223 -0.161 0.000 2.042 58 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 58 L C 2.425 179.285 176.870 -0.018 0.000 1.076 58 L CA 1.240 56.039 54.840 -0.068 0.000 0.749 58 L CB -0.426 41.629 42.059 -0.008 0.000 0.893 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 L N -0.403 120.814 121.223 -0.010 0.000 2.046 59 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 59 L C 2.642 179.475 176.870 -0.061 0.000 1.077 59 L CA 1.396 56.225 54.840 -0.018 0.000 0.747 59 L CB -0.442 41.622 42.059 0.008 0.000 0.896 59 L HN 0.216 nan 8.230 nan 0.000 0.432 60 K N -0.066 120.298 120.400 -0.060 0.000 2.097 60 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 60 K C 1.659 178.199 176.600 -0.100 0.000 1.049 60 K CA 1.652 57.896 56.287 -0.072 0.000 0.933 60 K CB -0.164 32.301 32.500 -0.059 0.000 0.717 60 K HN 0.245 nan 8.250 nan 0.000 0.442 61 D N 0.989 121.328 120.400 -0.102 0.000 2.144 61 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 61 D C 1.777 177.969 176.300 -0.180 0.000 0.978 61 D CA 0.678 54.603 54.000 -0.125 0.000 0.833 61 D CB -0.093 40.653 40.800 -0.089 0.000 0.961 61 D HN 0.059 nan 8.370 nan 0.000 0.470 62 L N 0.251 121.355 121.223 -0.198 0.000 2.012 62 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 62 L C 2.242 178.987 176.870 -0.209 0.000 1.073 62 L CA 0.945 55.629 54.840 -0.259 0.000 0.748 62 L CB -0.174 41.705 42.059 -0.300 0.000 0.891 62 L HN -0.000 nan 8.230 nan 0.000 0.431 63 V N -0.651 119.165 119.914 -0.164 0.000 2.287 63 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 63 V C 2.516 178.490 176.094 -0.201 0.000 1.053 63 V CA 2.396 64.609 62.300 -0.145 0.000 1.027 63 V CB -0.802 30.958 31.823 -0.105 0.000 0.646 63 V HN 0.507 nan 8.190 nan 0.000 0.447 64 T N -0.654 113.755 114.554 -0.242 0.000 2.652 64 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 64 T C 1.919 176.197 174.700 -0.703 0.000 1.039 64 T CA 1.997 63.872 62.100 -0.374 0.000 1.153 64 T CB -0.235 68.443 68.868 -0.316 0.000 0.863 64 T HN 0.489 nan 8.240 nan 0.000 0.428 65 E N 1.102 120.947 120.200 -0.591 0.000 2.058 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 65 E C 2.065 178.453 176.600 -0.353 0.000 0.997 65 E CA 1.188 57.242 56.400 -0.576 0.000 0.801 65 E CB -0.330 29.217 29.700 -0.256 0.000 0.746 65 E HN 0.420 nan 8.360 nan 0.000 0.450 66 N N -0.554 118.002 118.700 -0.240 0.000 2.272 66 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 66 N C 1.317 176.769 175.510 -0.095 0.000 1.014 66 N CA 1.325 54.296 53.050 -0.132 0.000 0.870 66 N CB -0.140 38.285 38.487 -0.103 0.000 0.975 66 N HN 0.219 nan 8.380 nan 0.000 0.433 67 A N -0.894 121.834 122.820 -0.153 0.000 2.067 67 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 67 A C 0.608 178.227 177.584 0.059 0.000 1.156 67 A CA 0.316 52.313 52.037 -0.066 0.000 0.683 67 A CB -0.665 18.281 19.000 -0.091 0.000 0.808 67 A HN 0.389 nan 8.150 nan 0.000 0.455 68 Y N 0.959 121.243 120.300 -0.026 0.000 2.711 68 Y HA 0.040 4.590 4.550 -0.000 0.000 0.359 68 Y C 1.031 176.918 175.900 -0.021 0.000 1.199 68 Y CA -0.758 57.328 58.100 -0.023 0.000 1.275 68 Y CB -1.800 36.645 38.460 -0.026 0.000 1.235 68 Y HN 0.274 nan 8.280 nan 0.000 0.472 69 L N -0.937 120.294 121.223 0.012 0.000 4.571 69 L HA -0.328 4.012 4.340 -0.000 0.000 0.547 69 L C 1.063 177.940 176.870 0.012 0.000 0.909 69 L CA 0.597 55.444 54.840 0.012 0.000 0.901 69 L CB -1.591 40.477 42.059 0.014 0.000 1.881 69 L HN 0.374 nan 8.230 nan 0.000 0.984 70 A N -0.283 122.542 122.820 0.009 0.000 2.526 70 A HA 0.427 4.747 4.320 -0.000 0.000 0.287 70 A C 0.968 178.551 177.584 -0.001 0.000 1.232 70 A CA 1.071 53.109 52.037 0.002 0.000 0.900 70 A CB -0.024 18.973 19.000 -0.005 0.000 1.077 70 A HN 0.646 nan 8.150 nan 0.000 0.535 71 A N 2.463 125.314 122.820 0.053 0.000 1.766 71 A HA 0.646 4.966 4.320 -0.000 0.000 0.172 71 A C 1.292 178.916 177.584 0.066 0.000 1.489 71 A CA 0.899 52.955 52.037 0.032 0.000 1.662 71 A CB -1.105 17.895 19.000 0.000 0.000 1.591 71 A HN 2.293 nan 8.150 nan 0.000 0.804 75 E N 2.982 122.922 120.200 -0.434 0.000 2.319 75 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 75 E C -1.831 174.441 176.600 -0.545 0.000 1.050 75 E CA -1.759 54.212 56.400 -0.715 0.000 0.878 75 E CB 1.611 30.437 29.700 -1.457 0.000 1.066 75 E HN 0.255 nan 8.360 nan 0.000 0.406 76 P HA -0.162 nan 4.420 nan 0.000 0.216 76 P C 1.351 178.145 177.300 -0.842 0.000 1.150 76 P CA 1.601 64.379 63.100 -0.537 0.000 0.837 76 P CB 0.231 31.626 31.700 -0.509 0.000 0.786 77 S N -2.306 112.813 115.700 -0.968 0.000 2.423 77 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 77 S C 1.758 176.321 174.600 -0.062 0.000 1.014 77 S CA 0.952 58.739 58.200 -0.689 0.000 0.965 77 S CB -1.523 61.505 63.200 -0.287 0.000 0.785 77 S HN 0.048 nan 8.310 nan 0.000 0.495 78 Y N 1.972 122.199 120.300 -0.123 0.000 2.220 78 Y HA 0.243 4.793 4.550 -0.000 0.000 0.291 78 Y C 2.386 178.296 175.900 0.016 0.000 1.129 78 Y CA -0.574 57.509 58.100 -0.028 0.000 1.161 78 Y CB -0.995 37.434 38.460 -0.053 0.000 0.997 78 Y HN 0.250 nan 8.280 nan 0.000 0.522 79 I N -1.073 119.572 120.570 0.125 0.000 2.226 79 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 79 I C 2.343 178.566 176.117 0.177 0.000 1.100 79 I CA 1.798 63.171 61.300 0.122 0.000 1.374 79 I CB -0.630 37.395 38.000 0.043 0.000 1.057 79 I HN 0.137 nan 8.210 nan 0.000 0.413 80 F N 2.203 122.166 119.950 0.022 0.000 2.113 80 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 80 F C 2.467 178.338 175.800 0.119 0.000 1.103 80 F CA 1.772 59.831 58.000 0.099 0.000 1.248 80 F CB -0.155 38.976 39.000 0.219 0.000 0.999 80 F HN -0.083 nan 8.300 nan 0.000 0.475 81 E N -0.435 119.908 120.200 0.239 0.000 2.118 81 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 81 E C 2.000 178.609 176.600 0.014 0.000 0.992 81 E CA 1.712 58.189 56.400 0.129 0.000 0.804 81 E CB -0.775 29.060 29.700 0.224 0.000 0.741 81 E HN 0.630 nan 8.360 nan 0.000 0.458 82 Y N 0.511 120.782 120.300 -0.048 0.000 2.089 82 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 82 Y C 1.850 177.682 175.900 -0.112 0.000 1.139 82 Y CA 1.855 59.921 58.100 -0.058 0.000 1.123 82 Y CB -0.483 37.960 38.460 -0.030 0.000 0.980 82 Y HN 0.028 nan 8.280 nan 0.000 0.493 83 L N -0.038 121.023 121.223 -0.271 0.000 2.042 83 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 83 L C 2.793 179.410 176.870 -0.422 0.000 1.076 83 L CA 1.279 55.885 54.840 -0.390 0.000 0.749 83 L CB -1.167 40.750 42.059 -0.236 0.000 0.893 83 L HN 0.374 nan 8.230 nan 0.000 0.432 84 A N -0.420 122.078 122.820 -0.536 0.000 1.933 84 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 84 A C 2.366 179.811 177.584 -0.231 0.000 1.175 84 A CA 2.350 54.109 52.037 -0.464 0.000 0.628 84 A CB -0.850 17.793 19.000 -0.595 0.000 0.814 84 A HN 0.394 nan 8.150 nan 0.000 0.444 85 T N -0.503 113.925 114.554 -0.211 0.000 2.737 85 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 85 T C 1.888 176.514 174.700 -0.124 0.000 1.038 85 T CA 1.551 63.585 62.100 -0.111 0.000 1.144 85 T CB -0.373 68.443 68.868 -0.086 0.000 0.866 85 T HN 0.156 nan 8.240 nan 0.000 0.434 86 V N 1.795 121.547 119.914 -0.269 0.000 2.343 86 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 86 V C 2.596 178.604 176.094 -0.143 0.000 1.051 86 V CA 1.305 63.462 62.300 -0.238 0.000 1.036 86 V CB -0.546 31.052 31.823 -0.375 0.000 0.654 86 V HN 0.420 nan 8.190 nan 0.000 0.451 87 M N -1.040 118.469 119.600 -0.151 0.000 2.080 87 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 87 M C 2.224 178.501 176.300 -0.040 0.000 1.068 87 M CA 1.920 57.157 55.300 -0.105 0.000 1.109 87 M CB -1.337 31.182 32.600 -0.135 0.000 1.342 87 M HN 0.485 nan 8.290 nan 0.000 0.405 88 Y N 0.964 121.185 120.300 -0.132 0.000 2.242 88 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 88 Y C 2.492 178.346 175.900 -0.076 0.000 1.137 88 Y CA 1.562 59.607 58.100 -0.092 0.000 1.181 88 Y CB 0.007 38.422 38.460 -0.075 0.000 0.989 88 Y HN 0.334 nan 8.280 nan 0.000 0.527 89 Q N -0.412 119.346 119.800 -0.070 0.000 2.079 89 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 89 Q C 2.249 178.155 176.000 -0.157 0.000 0.974 89 Q CA 1.157 56.883 55.803 -0.127 0.000 0.840 89 Q CB -0.074 28.631 28.738 -0.055 0.000 0.898 89 Q HN 0.331 nan 8.270 nan 0.000 0.430 90 R N 1.088 121.514 120.500 -0.123 0.000 2.092 90 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 90 R C 1.002 177.222 176.300 -0.133 0.000 1.119 90 R CA 0.788 56.824 56.100 -0.107 0.000 0.970 90 R CB -0.547 29.705 30.300 -0.080 0.000 0.864 90 R HN 0.201 nan 8.270 nan 0.000 0.440 91 R N 1.549 121.942 120.500 -0.179 0.000 2.605 91 R HA 0.072 4.412 4.340 -0.000 0.000 0.271 91 R C 0.289 176.450 176.300 -0.231 0.000 1.418 91 R CA 0.355 56.341 56.100 -0.191 0.000 1.102 91 R CB -0.033 30.154 30.300 -0.188 0.000 1.131 91 R HN -0.138 nan 8.270 nan 0.000 0.554 92 M N 2.297 121.853 119.600 -0.074 0.000 2.637 92 M HA 0.135 4.615 4.480 -0.000 0.000 0.286 92 M C -0.217 176.074 176.300 -0.015 0.000 1.246 92 M CA 0.228 55.503 55.300 -0.043 0.000 0.978 92 M CB -0.824 31.760 32.600 -0.026 0.000 1.417 92 M HN 0.771 nan 8.290 nan 0.000 0.487 93 N N 1.850 120.534 118.700 -0.026 0.000 2.752 93 N HA 0.218 4.958 4.740 -0.000 0.000 0.260 93 N C -2.869 172.638 175.510 -0.006 0.000 1.562 93 N CA -1.066 51.985 53.050 0.002 0.000 0.788 93 N CB 1.996 40.475 38.487 -0.013 0.000 1.192 93 N HN -0.028 nan 8.380 nan 0.000 0.503 94 P HA 0.122 nan 4.420 nan 0.000 0.274 94 P C -0.508 176.817 177.300 0.041 0.000 1.246 94 P CA -0.316 62.767 63.100 -0.028 0.000 0.795 94 P CB 1.650 33.270 31.700 -0.133 0.000 1.006 95 L N 1.819 123.043 121.223 0.001 0.000 2.259 95 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 95 L C 0.887 177.801 176.870 0.073 0.000 1.051 95 L CA -0.537 54.334 54.840 0.052 0.000 0.824 95 L CB 0.226 42.298 42.059 0.023 0.000 1.206 95 L HN 0.472 nan 8.230 nan 0.000 0.429 96 W N 5.747 127.041 121.300 -0.010 0.000 1.282 96 W HA 0.059 4.719 4.660 -0.000 0.000 0.527 96 W C -0.493 176.033 176.519 0.011 0.000 0.616 96 W CA 0.067 57.413 57.345 0.003 0.000 2.357 96 W CB -0.201 29.264 29.460 0.009 0.000 1.453 96 W HN 0.648 nan 8.180 nan 0.000 0.188 97 N N 1.106 119.833 118.700 0.045 0.000 2.647 97 N HA 0.680 5.420 4.740 -0.000 0.000 0.266 97 N C -1.371 174.100 175.510 -0.064 0.000 1.373 97 N CA -0.794 52.279 53.050 0.038 0.000 0.807 97 N CB 1.620 40.127 38.487 0.033 0.000 1.513 97 N HN -0.001 nan 8.380 nan 0.000 0.505 98 A N 0.832 123.622 122.820 -0.051 0.000 2.343 98 A HA 0.779 5.099 4.320 -0.000 0.000 0.308 98 A C -1.165 176.317 177.584 -0.170 0.000 1.092 98 A CA -0.401 51.533 52.037 -0.172 0.000 0.751 98 A CB 0.261 19.278 19.000 0.028 0.000 1.203 98 A HN 0.607 nan 8.150 nan 0.000 0.452 99 I N 2.242 122.604 120.570 -0.346 0.000 2.608 99 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 99 I C -0.889 175.163 176.117 -0.107 0.000 1.049 99 I CA -0.522 60.683 61.300 -0.159 0.000 1.063 99 I CB 2.270 40.200 38.000 -0.117 0.000 1.248 99 I HN 0.522 nan 8.210 nan 0.000 0.424 100 I N 5.611 126.216 120.570 0.058 0.000 2.436 100 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 100 I C -0.809 175.414 176.117 0.177 0.000 1.010 100 I CA -0.787 60.598 61.300 0.142 0.000 1.098 100 I CB 2.148 40.240 38.000 0.154 0.000 1.266 100 I HN 0.150 nan 8.210 nan 0.000 0.434 101 V N 6.047 126.119 119.914 0.264 0.000 2.347 101 V HA 0.684 4.804 4.120 -0.000 0.000 0.280 101 V C 0.211 176.487 176.094 0.303 0.000 1.021 101 V CA -0.419 62.070 62.300 0.314 0.000 0.847 101 V CB 1.236 33.368 31.823 0.516 0.000 0.990 101 V HN 0.785 nan 8.190 nan 0.000 0.444 102 A N 3.907 126.857 122.820 0.216 0.000 2.342 102 A HA 1.032 5.352 4.320 -0.000 0.000 0.323 102 A C 0.195 177.875 177.584 0.159 0.000 1.125 102 A CA 0.111 52.258 52.037 0.184 0.000 0.785 102 A CB 1.744 20.812 19.000 0.115 0.000 1.221 102 A HN 1.307 nan 8.150 nan 0.000 0.463 103 G N -0.737 108.160 108.800 0.163 0.000 2.342 103 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 103 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 103 G C -1.920 173.021 174.900 0.069 0.000 1.313 103 G CA -0.202 44.948 45.100 0.082 0.000 0.830 103 G HN 1.226 nan 8.290 nan 0.000 0.506 104 V N 1.371 121.290 119.914 0.009 0.000 2.531 104 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 104 V C 0.682 176.749 176.094 -0.045 0.000 1.034 104 V CA -0.664 61.631 62.300 -0.009 0.000 0.865 104 V CB 1.509 33.318 31.823 -0.024 0.000 0.995 104 V HN 0.765 nan 8.190 nan 0.000 0.424 105 Q N 3.581 123.358 119.800 -0.039 0.000 1.941 105 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 105 Q C 2.164 178.121 176.000 -0.071 0.000 0.982 105 Q CA 1.919 57.672 55.803 -0.085 0.000 0.839 105 Q CB -0.508 28.202 28.738 -0.047 0.000 0.904 105 Q HN 0.984 nan 8.270 nan 0.000 0.427 106 G N 1.390 110.178 108.800 -0.021 0.000 2.509 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G C 0.123 175.006 174.900 -0.029 0.000 1.124 106 G CA 0.150 45.236 45.100 -0.024 0.000 0.776 106 G HN 0.219 nan 8.290 nan 0.000 0.547 107 D N 0.771 121.159 120.400 -0.020 0.000 2.472 107 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 107 D C 0.578 176.871 176.300 -0.011 0.000 1.141 107 D CA 0.433 54.424 54.000 -0.016 0.000 0.875 107 D CB 0.633 41.435 40.800 0.004 0.000 1.192 107 D HN 0.212 nan 8.370 nan 0.000 0.450 108 Q N 0.658 120.436 119.800 -0.037 0.000 2.340 108 Q HA 0.453 4.793 4.340 -0.000 0.000 0.249 108 Q C -0.711 175.304 176.000 0.025 0.000 0.957 108 Q CA -0.120 55.659 55.803 -0.040 0.000 0.882 108 Q CB 0.849 29.519 28.738 -0.114 0.000 1.235 108 Q HN 0.398 nan 8.270 nan 0.000 0.439 109 F N 2.586 122.477 119.950 -0.098 0.000 2.536 109 F HA 0.592 5.119 4.527 0.000 0.000 0.322 109 F C -1.885 173.858 175.800 -0.095 0.000 1.144 109 F CA -1.070 56.868 58.000 -0.102 0.000 0.924 109 F CB 1.032 39.972 39.000 -0.100 0.000 1.181 109 F HN 0.428 nan 8.300 nan 0.000 0.438 110 L N 7.075 127.936 121.223 -0.603 0.000 2.541 110 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 110 L C -1.332 175.188 176.870 -0.583 0.000 0.966 110 L CA -0.215 54.406 54.840 -0.366 0.000 0.871 110 L CB 1.490 43.445 42.059 -0.172 0.000 1.232 110 L HN 0.761 nan 8.230 nan 0.000 0.408 111 R N 2.901 123.095 120.500 -0.510 0.000 2.668 111 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 111 R C -2.044 174.196 176.300 -0.100 0.000 1.019 111 R CA -0.709 55.060 56.100 -0.552 0.000 0.894 111 R CB 1.935 31.439 30.300 -1.327 0.000 1.228 111 R HN 0.595 nan 8.270 nan 0.000 0.460 112 Y N 2.977 123.165 120.300 -0.186 0.000 2.446 112 Y HA 0.708 5.258 4.550 -0.000 0.000 0.338 112 Y C -1.570 174.325 175.900 -0.009 0.000 1.055 112 Y CA -0.713 57.321 58.100 -0.110 0.000 1.101 112 Y CB 1.928 40.132 38.460 -0.426 0.000 1.221 112 Y HN 0.344 nan 8.280 nan 0.000 0.460 113 V N 6.457 126.096 119.914 -0.457 0.000 2.851 113 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 113 V C -1.744 173.919 176.094 -0.719 0.000 1.129 113 V CA -0.439 61.616 62.300 -0.409 0.000 0.932 113 V CB 1.833 33.478 31.823 -0.297 0.000 1.024 113 V HN 1.059 nan 8.190 nan 0.000 0.426 114 N N 4.513 122.948 118.700 -0.443 0.000 2.966 114 N HA 0.395 5.135 4.740 -0.000 0.000 0.314 114 N C 0.906 176.305 175.510 -0.185 0.000 1.397 114 N CA -0.309 52.547 53.050 -0.323 0.000 0.776 114 N CB 0.830 39.229 38.487 -0.146 0.000 1.576 114 N HN 0.757 nan 8.380 nan 0.000 0.592 115 L N -2.155 118.950 121.223 -0.197 0.000 2.263 115 L HA 0.068 4.408 4.340 -0.000 0.000 0.216 115 L C 0.881 177.639 176.870 -0.185 0.000 1.111 115 L CA 1.418 56.117 54.840 -0.234 0.000 0.773 115 L CB -0.501 41.292 42.059 -0.444 0.000 0.906 115 L HN 0.427 nan 8.230 nan 0.000 0.439 116 L N 0.491 121.645 121.223 -0.117 0.000 2.558 116 L HA 0.276 4.616 4.340 -0.000 0.000 0.225 116 L C 1.677 178.593 176.870 0.075 0.000 1.128 116 L CA 0.557 55.372 54.840 -0.041 0.000 0.868 116 L CB -0.247 41.809 42.059 -0.005 0.000 1.006 116 L HN 0.628 nan 8.230 nan 0.000 0.454 117 G N -0.004 108.829 108.800 0.056 0.000 2.176 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 117 G C 0.316 175.263 174.900 0.078 0.000 0.979 117 G CA 0.072 45.254 45.100 0.137 0.000 0.641 117 G HN 0.093 nan 8.290 nan 0.000 0.530 118 V N 1.952 121.922 119.914 0.093 0.000 2.637 118 V HA 0.584 4.705 4.120 -0.000 0.000 0.296 118 V C 0.960 177.137 176.094 0.139 0.000 1.046 118 V CA 0.916 63.300 62.300 0.140 0.000 1.066 118 V CB 1.196 33.150 31.823 0.220 0.000 0.968 118 V HN 0.988 nan 8.190 nan 0.000 0.483 119 T N 2.329 116.980 114.554 0.162 0.000 2.903 119 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 119 T C -1.117 173.688 174.700 0.176 0.000 1.093 119 T CA -0.700 61.492 62.100 0.153 0.000 1.002 119 T CB 2.130 71.188 68.868 0.317 0.000 1.127 119 T HN 0.919 nan 8.240 nan 0.000 0.488 120 Y N -1.988 118.417 120.300 0.175 0.000 2.662 120 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 120 Y C -1.115 174.743 175.900 -0.069 0.000 1.185 120 Y CA -1.279 56.827 58.100 0.011 0.000 1.074 120 Y CB 0.670 39.106 38.460 -0.040 0.000 1.330 120 Y HN 0.750 nan 8.280 nan 0.000 0.458 121 S N 0.969 116.726 115.700 0.095 0.000 2.568 121 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 121 S C -1.169 173.419 174.600 -0.019 0.000 1.089 121 S CA -0.590 57.581 58.200 -0.049 0.000 0.945 121 S CB 1.863 64.942 63.200 -0.202 0.000 1.077 121 S HN 0.862 nan 8.310 nan 0.000 0.485 122 S N 0.921 116.593 115.700 -0.046 0.000 2.567 122 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 122 S C -2.510 172.055 174.600 -0.058 0.000 1.152 122 S CA -1.068 57.102 58.200 -0.050 0.000 0.835 122 S CB 1.111 64.286 63.200 -0.041 0.000 1.115 122 S HN 0.314 nan 8.310 nan 0.000 0.459 123 P HA 0.007 nan 4.420 nan 0.000 0.219 123 P C 0.296 177.581 177.300 -0.025 0.000 1.146 123 P CA 1.317 64.391 63.100 -0.043 0.000 0.808 123 P CB -0.006 31.674 31.700 -0.033 0.000 0.779 124 T N -3.172 111.370 114.554 -0.020 0.000 2.893 124 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 124 T C -0.982 173.719 174.700 0.002 0.000 1.028 124 T CA -0.858 61.240 62.100 -0.004 0.000 0.995 124 T CB 1.362 70.228 68.868 -0.003 0.000 1.051 124 T HN -0.215 nan 8.240 nan 0.000 0.470 125 L N 1.280 122.518 121.223 0.025 0.000 2.482 125 L HA 0.822 5.162 4.340 -0.000 0.000 0.263 125 L C -0.691 176.220 176.870 0.069 0.000 0.957 125 L CA -1.121 53.751 54.840 0.054 0.000 0.836 125 L CB 2.165 44.277 42.059 0.089 0.000 1.324 125 L HN 1.128 nan 8.230 nan 0.000 0.406 126 A N 0.996 123.856 122.820 0.066 0.000 2.572 126 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 126 A C -0.596 177.053 177.584 0.107 0.000 1.072 126 A CA -0.445 51.641 52.037 0.082 0.000 0.691 126 A CB 2.131 21.156 19.000 0.042 0.000 1.291 126 A HN 0.623 nan 8.150 nan 0.000 0.404 127 T N -0.988 113.661 114.554 0.160 0.000 2.950 127 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 127 T C 0.992 175.784 174.700 0.154 0.000 1.035 127 T CA 0.550 62.775 62.100 0.207 0.000 1.028 127 T CB 1.145 70.173 68.868 0.267 0.000 1.109 127 T HN 2.661 nan 8.240 nan 0.000 0.514 128 G N 1.275 110.163 108.800 0.147 0.000 2.634 128 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.309 128 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.309 128 G C 0.488 175.472 174.900 0.139 0.000 1.265 128 G CA 0.777 45.967 45.100 0.150 0.000 0.998 128 G HN 0.786 nan 8.290 nan 0.000 0.551 129 F N 2.442 122.499 119.950 0.177 0.000 2.154 129 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 129 F C 2.974 178.861 175.800 0.146 0.000 1.087 129 F CA 2.660 60.785 58.000 0.209 0.000 1.274 129 F CB -0.655 38.431 39.000 0.142 0.000 1.009 129 F HN 0.521 nan 8.300 nan 0.000 0.485 130 G N -1.004 107.961 108.800 0.275 0.000 2.470 130 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 130 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 130 G C 1.831 176.768 174.900 0.061 0.000 1.121 130 G CA 0.711 45.905 45.100 0.156 0.000 0.766 130 G HN 0.496 nan 8.290 nan 0.000 0.553 131 A N 0.451 123.251 122.820 -0.034 0.000 1.930 131 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 131 A C 2.055 179.491 177.584 -0.247 0.000 1.175 131 A CA 1.761 53.682 52.037 -0.194 0.000 0.627 131 A CB -0.490 18.301 19.000 -0.347 0.000 0.815 131 A HN 0.516 nan 8.150 nan 0.000 0.443 132 H N -1.525 117.549 119.070 0.006 0.000 2.415 132 H HA 0.203 4.759 4.556 0.000 0.000 0.297 132 H C 1.976 177.335 175.328 0.050 0.000 1.048 132 H CA 1.586 57.635 56.048 0.001 0.000 1.365 132 H CB 0.018 29.750 29.762 -0.050 0.000 1.421 132 H HN 0.404 nan 8.280 nan 0.000 0.533 133 M N -0.949 118.775 119.600 0.208 0.000 2.653 133 M HA 0.258 4.738 4.480 -0.000 0.000 0.259 133 M C 2.249 178.604 176.300 0.091 0.000 1.244 133 M CA 0.600 55.996 55.300 0.159 0.000 1.163 133 M CB 0.533 33.258 32.600 0.209 0.000 1.309 133 M HN 0.281 nan 8.290 nan 0.000 0.509 134 A N 1.077 123.942 122.820 0.076 0.000 1.874 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 134 A C 1.827 179.423 177.584 0.019 0.000 1.189 134 A CA 1.289 53.349 52.037 0.039 0.000 0.615 134 A CB -0.631 18.390 19.000 0.035 0.000 0.830 134 A HN 0.376 nan 8.150 nan 0.000 0.443 135 N N 0.325 119.029 118.700 0.006 0.000 2.094 135 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 135 N C -0.803 174.702 175.510 -0.008 0.000 1.023 135 N CA 1.905 54.947 53.050 -0.013 0.000 0.857 135 N CB -1.548 36.912 38.487 -0.045 0.000 1.013 135 N HN 0.313 nan 8.380 nan 0.000 0.426 136 P HA -0.059 nan 4.420 nan 0.000 0.217 136 P C 1.675 178.978 177.300 0.005 0.000 1.150 136 P CA 0.855 63.957 63.100 0.004 0.000 0.832 136 P CB 0.040 31.750 31.700 0.018 0.000 0.787 137 L N -1.482 119.747 121.223 0.011 0.000 2.023 137 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 137 L C 2.408 179.280 176.870 0.004 0.000 1.073 137 L CA 1.312 56.157 54.840 0.008 0.000 0.745 137 L CB -1.097 40.968 42.059 0.011 0.000 0.900 137 L HN -0.070 nan 8.230 nan 0.000 0.435 138 L N -0.535 120.690 121.223 0.004 0.000 2.191 138 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 138 L C 2.571 179.443 176.870 0.002 0.000 1.103 138 L CA 1.043 55.886 54.840 0.005 0.000 0.769 138 L CB -0.538 41.526 42.059 0.008 0.000 0.908 138 L HN 0.231 nan 8.230 nan 0.000 0.438 139 R N 0.173 120.671 120.500 -0.004 0.000 2.236 139 R HA -0.061 4.279 4.340 -0.000 0.000 0.208 139 R C 1.982 178.278 176.300 -0.007 0.000 1.036 139 R CA 0.513 56.608 56.100 -0.009 0.000 1.001 139 R CB 0.004 30.293 30.300 -0.018 0.000 0.896 139 R HN 0.303 nan 8.270 nan 0.000 0.464 140 K N 0.059 120.457 120.400 -0.003 0.000 2.432 140 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 140 K C 0.499 177.099 176.600 -0.001 0.000 1.038 140 K CA 0.376 56.661 56.287 -0.003 0.000 0.986 140 K CB 0.410 32.909 32.500 -0.002 0.000 0.782 140 K HN -0.059 nan 8.250 nan 0.000 0.485 145 K N 0.920 121.336 120.400 0.028 0.000 2.404 145 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 145 K C -0.072 176.551 176.600 0.039 0.000 1.023 145 K CA 0.544 56.847 56.287 0.028 0.000 1.094 145 K CB 0.583 33.093 32.500 0.017 0.000 0.841 145 K HN 0.140 nan 8.250 nan 0.000 0.523 146 T N 1.863 116.455 114.554 0.063 0.000 2.771 146 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 146 T C 0.143 174.914 174.700 0.118 0.000 0.982 146 T CA -0.716 61.432 62.100 0.079 0.000 0.978 146 T CB 1.615 70.540 68.868 0.095 0.000 0.930 146 T HN 0.191 nan 8.240 nan 0.000 0.447 147 T N -0.504 114.078 114.554 0.048 0.000 2.902 147 T HA 0.358 4.708 4.350 -0.000 0.000 0.280 147 T C 1.672 176.263 174.700 -0.180 0.000 0.992 147 T CA -0.874 61.226 62.100 -0.001 0.000 1.015 147 T CB 0.744 69.598 68.868 -0.022 0.000 1.044 147 T HN 0.200 nan 8.240 nan 0.000 0.520 148 V N 1.291 120.972 119.914 -0.388 0.000 2.392 148 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 148 V C 2.808 178.692 176.094 -0.351 0.000 1.059 148 V CA 1.655 63.519 62.300 -0.728 0.000 1.051 148 V CB -1.417 30.057 31.823 -0.582 0.000 0.658 148 V HN 0.780 nan 8.190 nan 0.000 0.455 149 Q N 0.327 120.011 119.800 -0.194 0.000 2.020 149 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 149 Q C 2.348 178.294 176.000 -0.090 0.000 0.982 149 Q CA 1.964 57.699 55.803 -0.113 0.000 0.838 149 Q CB -0.877 27.820 28.738 -0.069 0.000 0.899 149 Q HN 0.496 nan 8.270 nan 0.000 0.423 150 V N 0.893 120.762 119.914 -0.075 0.000 2.255 150 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 150 V C 2.180 178.247 176.094 -0.046 0.000 1.051 150 V CA 1.971 64.245 62.300 -0.044 0.000 1.018 150 V CB -1.279 30.531 31.823 -0.022 0.000 0.641 150 V HN 0.476 nan 8.190 nan 0.000 0.445 151 A N -0.463 122.315 122.820 -0.070 0.000 1.865 151 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 151 A C 2.298 179.851 177.584 -0.051 0.000 1.191 151 A CA 2.236 54.246 52.037 -0.045 0.000 0.623 151 A CB -0.670 18.305 19.000 -0.043 0.000 0.826 151 A HN 0.647 nan 8.150 nan 0.000 0.444 152 E N -0.506 119.635 120.200 -0.099 0.000 2.204 152 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 152 E C 1.983 178.572 176.600 -0.019 0.000 0.990 152 E CA 1.255 57.621 56.400 -0.055 0.000 0.821 152 E CB -0.111 29.543 29.700 -0.076 0.000 0.750 152 E HN 0.784 nan 8.360 nan 0.000 0.477 153 E N -0.143 120.041 120.200 -0.027 0.000 2.072 153 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 153 E C 1.942 178.538 176.600 -0.007 0.000 0.985 153 E CA 0.908 57.302 56.400 -0.011 0.000 0.801 153 E CB -0.123 29.569 29.700 -0.014 0.000 0.750 153 E HN 0.322 nan 8.360 nan 0.000 0.452 154 A N 1.088 123.903 122.820 -0.010 0.000 1.865 154 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 154 A C 2.153 179.729 177.584 -0.013 0.000 1.191 154 A CA 1.591 53.624 52.037 -0.007 0.000 0.623 154 A CB -0.773 18.227 19.000 -0.000 0.000 0.826 154 A HN 0.318 nan 8.150 nan 0.000 0.444 155 I N -0.361 120.203 120.570 -0.009 0.000 2.208 155 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 155 I C 2.343 178.426 176.117 -0.056 0.000 1.097 155 I CA 1.338 62.626 61.300 -0.020 0.000 1.363 155 I CB -0.186 37.818 38.000 0.006 0.000 1.051 155 I HN 0.168 nan 8.210 nan 0.000 0.413 156 V N 0.802 120.706 119.914 -0.015 0.000 2.515 156 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 156 V C 2.211 178.265 176.094 -0.066 0.000 1.058 156 V CA 2.112 64.406 62.300 -0.009 0.000 1.064 156 V CB -0.991 30.883 31.823 0.085 0.000 0.675 156 V HN 0.576 nan 8.190 nan 0.000 0.461 157 N N 0.684 119.358 118.700 -0.044 0.000 2.106 157 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 157 N C 1.951 177.415 175.510 -0.076 0.000 1.029 157 N CA 1.510 54.532 53.050 -0.046 0.000 0.848 157 N CB -0.004 38.473 38.487 -0.017 0.000 1.007 157 N HN 0.424 nan 8.380 nan 0.000 0.423 158 A N 1.710 124.488 122.820 -0.070 0.000 1.908 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 158 A C 2.262 179.770 177.584 -0.126 0.000 1.181 158 A CA 1.363 53.360 52.037 -0.067 0.000 0.627 158 A CB -0.487 18.486 19.000 -0.045 0.000 0.818 158 A HN 0.327 nan 8.150 nan 0.000 0.445 159 M N -0.830 118.631 119.600 -0.231 0.000 2.149 159 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 159 M C 2.187 178.317 176.300 -0.283 0.000 1.064 159 M CA 1.884 56.958 55.300 -0.377 0.000 1.102 159 M CB -1.218 30.859 32.600 -0.872 0.000 1.369 159 M HN 0.637 nan 8.290 nan 0.000 0.408 160 R N 0.126 120.478 120.500 -0.247 0.000 2.075 160 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 160 R C 2.039 178.106 176.300 -0.389 0.000 1.126 160 R CA 1.252 57.179 56.100 -0.289 0.000 0.963 160 R CB -0.125 30.011 30.300 -0.274 0.000 0.858 160 R HN 0.182 nan 8.270 nan 0.000 0.435 161 V N 1.803 121.594 119.914 -0.205 0.000 2.287 161 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 161 V C 2.424 178.513 176.094 -0.008 0.000 1.053 161 V CA 1.818 64.094 62.300 -0.039 0.000 1.027 161 V CB -0.451 31.397 31.823 0.043 0.000 0.646 161 V HN 0.354 nan 8.190 nan 0.000 0.447 162 L N -1.335 119.869 121.223 -0.033 0.000 2.127 162 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 162 L C 2.478 179.342 176.870 -0.011 0.000 1.089 162 L CA 1.779 56.605 54.840 -0.023 0.000 0.757 162 L CB -0.660 41.390 42.059 -0.015 0.000 0.899 162 L HN 0.410 nan 8.230 nan 0.000 0.434 163 Y N -0.853 119.361 120.300 -0.143 0.000 2.439 163 Y HA -0.217 4.333 4.550 0.000 0.000 0.292 163 Y C 2.196 178.123 175.900 0.046 0.000 1.130 163 Y CA 0.940 58.992 58.100 -0.081 0.000 1.254 163 Y CB -0.132 38.261 38.460 -0.112 0.000 1.000 163 Y HN 0.065 nan 8.280 nan 0.000 0.554 164 Y N -0.010 120.247 120.300 -0.072 0.000 2.206 164 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 164 Y C 2.156 177.973 175.900 -0.137 0.000 1.123 164 Y CA 1.328 59.351 58.100 -0.128 0.000 1.142 164 Y CB -0.245 38.145 38.460 -0.116 0.000 1.006 164 Y HN -0.029 nan 8.280 nan 0.000 0.518 165 R N -0.420 120.101 120.500 0.035 0.000 2.308 165 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 165 R C -0.324 175.784 176.300 -0.320 0.000 0.898 165 R CA 0.201 56.254 56.100 -0.078 0.000 1.046 165 R CB -0.330 29.965 30.300 -0.008 0.000 1.026 165 R HN 0.166 nan 8.270 nan 0.000 0.512 166 D N 0.938 121.076 120.400 -0.436 0.000 2.359 166 D HA 0.260 4.900 4.640 -0.000 0.000 0.230 166 D C 0.579 176.685 176.300 -0.324 0.000 1.118 166 D CA -0.266 53.296 54.000 -0.730 0.000 0.844 166 D CB 1.560 41.964 40.800 -0.661 0.000 1.059 166 D HN 0.070 nan 8.370 nan 0.000 0.493 167 A N 4.976 127.650 122.820 -0.243 0.000 2.239 167 A HA -0.041 4.279 4.320 -0.000 0.000 0.209 167 A C 1.379 178.947 177.584 -0.025 0.000 1.171 167 A CA 0.555 52.538 52.037 -0.090 0.000 0.768 167 A CB 0.019 18.997 19.000 -0.037 0.000 0.790 167 A HN 0.420 nan 8.150 nan 0.000 0.478 168 R N 0.336 120.825 120.500 -0.018 0.000 2.652 168 R HA 0.163 4.503 4.340 -0.000 0.000 0.372 168 R C -0.016 176.330 176.300 0.077 0.000 1.104 168 R CA 0.525 56.656 56.100 0.053 0.000 1.072 168 R CB -0.224 30.132 30.300 0.094 0.000 1.367 168 R HN 0.567 nan 8.270 nan 0.000 0.577 169 S N -1.063 114.681 115.700 0.075 0.000 2.722 169 S HA 0.616 5.086 4.470 -0.000 0.000 0.292 169 S C 0.077 174.822 174.600 0.241 0.000 1.135 169 S CA -0.587 57.699 58.200 0.143 0.000 1.003 169 S CB 2.487 65.772 63.200 0.141 0.000 1.067 169 S HN 0.025 nan 8.310 nan 0.000 0.546 170 S N -1.086 114.743 115.700 0.214 0.000 2.599 170 S HA 0.468 4.938 4.470 -0.000 0.000 0.294 170 S C 0.597 175.139 174.600 -0.097 0.000 1.094 170 S CA -0.896 57.391 58.200 0.145 0.000 0.931 170 S CB 1.749 65.013 63.200 0.106 0.000 1.093 170 S HN 0.831 nan 8.310 nan 0.000 0.488 171 R N 1.577 121.841 120.500 -0.394 0.000 2.153 171 R HA 0.123 4.463 4.340 -0.000 0.000 0.218 171 R C -0.381 175.855 176.300 -0.105 0.000 1.072 171 R CA 0.806 56.520 56.100 -0.643 0.000 0.990 171 R CB -0.170 29.726 30.300 -0.673 0.000 0.889 171 R HN 0.637 nan 8.270 nan 0.000 0.452 172 N N 0.193 118.891 118.700 -0.003 0.000 2.455 172 N HA 0.247 4.987 4.740 -0.000 0.000 0.280 172 N C -1.044 174.593 175.510 0.212 0.000 1.055 172 N CA -0.316 52.778 53.050 0.073 0.000 0.961 172 N CB 1.058 39.555 38.487 0.017 0.000 1.121 172 N HN 0.097 nan 8.380 nan 0.000 0.476 173 F N -1.822 118.109 119.950 -0.031 0.000 2.685 173 F HA 0.758 5.285 4.527 0.000 0.000 0.315 173 F C -0.825 174.971 175.800 -0.007 0.000 1.126 173 F CA -1.090 56.903 58.000 -0.011 0.000 0.950 173 F CB 1.163 40.149 39.000 -0.024 0.000 1.360 173 F HN 0.164 nan 8.300 nan 0.000 0.469 174 S N 1.579 117.355 115.700 0.126 0.000 2.568 174 S HA 0.809 5.279 4.470 -0.000 0.000 0.302 174 S C -1.387 173.203 174.600 -0.016 0.000 1.082 174 S CA -0.751 57.420 58.200 -0.047 0.000 1.009 174 S CB 1.809 65.032 63.200 0.038 0.000 1.069 174 S HN 0.819 nan 8.310 nan 0.000 0.500 175 L N 1.730 122.828 121.223 -0.209 0.000 2.445 175 L HA 0.892 5.232 4.340 -0.000 0.000 0.262 175 L C -1.366 175.290 176.870 -0.355 0.000 0.974 175 L CA -0.465 54.293 54.840 -0.136 0.000 0.822 175 L CB 1.637 43.721 42.059 0.041 0.000 1.339 175 L HN 0.786 nan 8.230 nan 0.000 0.409 176 A N 5.259 127.912 122.820 -0.277 0.000 2.414 176 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 176 A C -1.326 176.225 177.584 -0.054 0.000 1.054 176 A CA -0.520 51.362 52.037 -0.258 0.000 0.724 176 A CB 1.393 20.187 19.000 -0.343 0.000 1.267 176 A HN 0.630 nan 8.150 nan 0.000 0.418 177 I N 1.842 122.416 120.570 0.006 0.000 2.509 177 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 177 I C -0.940 175.241 176.117 0.107 0.000 1.020 177 I CA -0.475 60.877 61.300 0.087 0.000 1.088 177 I CB 2.025 40.073 38.000 0.080 0.000 1.267 177 I HN 0.488 nan 8.210 nan 0.000 0.430 178 I N 4.704 125.355 120.570 0.136 0.000 2.493 178 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 178 I C -0.872 175.300 176.117 0.092 0.000 1.045 178 I CA -0.290 61.067 61.300 0.095 0.000 1.106 178 I CB 1.340 39.380 38.000 0.066 0.000 1.216 178 I HN 0.545 nan 8.210 nan 0.000 0.459 179 D N 6.196 126.662 120.400 0.110 0.000 2.192 179 D HA 0.159 4.799 4.640 -0.000 0.000 0.246 179 D C 0.902 177.229 176.300 0.046 0.000 1.042 179 D CA -0.485 53.582 54.000 0.110 0.000 0.847 179 D CB 1.947 42.857 40.800 0.184 0.000 1.186 179 D HN 0.605 nan 8.370 nan 0.000 0.461 180 K N 2.116 122.523 120.400 0.011 0.000 2.519 180 K HA -0.040 4.280 4.320 -0.000 0.000 0.196 180 K C 0.242 176.852 176.600 0.017 0.000 1.041 180 K CA 0.504 56.792 56.287 0.002 0.000 0.954 180 K CB 0.186 32.676 32.500 -0.018 0.000 0.774 180 K HN 0.181 nan 8.250 nan 0.000 0.480 184 L N 1.647 122.907 121.223 0.062 0.000 2.257 184 L HA 0.673 5.013 4.340 -0.000 0.000 0.290 184 L C -0.547 176.382 176.870 0.098 0.000 1.044 184 L CA -0.328 54.563 54.840 0.084 0.000 0.810 184 L CB 1.288 43.402 42.059 0.092 0.000 1.193 184 L HN 0.475 nan 8.230 nan 0.000 0.425 185 T N 5.254 119.868 114.554 0.099 0.000 2.772 185 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 185 T C -0.823 173.950 174.700 0.121 0.000 0.994 185 T CA -0.119 62.040 62.100 0.098 0.000 0.951 185 T CB 0.615 69.518 68.868 0.058 0.000 0.933 185 T HN 0.308 nan 8.240 nan 0.000 0.447 186 F N 4.208 124.167 119.950 0.015 0.000 2.375 186 F HA 0.454 4.981 4.527 -0.000 0.000 0.361 186 F C 0.031 175.828 175.800 -0.005 0.000 1.117 186 F CA -1.158 56.850 58.000 0.012 0.000 1.037 186 F CB 0.778 39.785 39.000 0.012 0.000 1.192 186 F HN 0.296 nan 8.300 nan 0.000 0.452 187 K N 6.457 126.857 120.400 0.000 0.000 2.240 187 K HA 0.401 4.721 4.320 -0.000 0.000 0.271 187 K C -0.609 176.004 176.600 0.021 0.000 1.018 187 K CA -0.784 55.516 56.287 0.022 0.000 0.874 187 K CB 1.947 34.401 32.500 -0.077 0.000 1.098 187 K HN 0.552 nan 8.250 nan 0.000 0.458 188 K N 1.402 121.867 120.400 0.109 0.000 2.185 188 K HA 0.243 4.563 4.320 -0.000 0.000 0.240 188 K C -0.212 176.357 176.600 -0.051 0.000 0.983 188 K CA -0.793 55.543 56.287 0.083 0.000 0.873 188 K CB 1.068 33.662 32.500 0.157 0.000 1.118 188 K HN 0.566 nan 8.250 nan 0.000 0.441 189 N N -0.061 118.592 118.700 -0.078 0.000 2.747 189 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 189 N C -1.085 174.295 175.510 -0.217 0.000 1.107 189 N CA 0.141 53.123 53.050 -0.114 0.000 0.707 189 N CB -1.190 37.262 38.487 -0.060 0.000 1.054 189 N HN 0.204 nan 8.380 nan 0.000 0.555 190 L N 0.513 121.476 121.223 -0.433 0.000 2.472 190 L HA 0.344 4.684 4.340 -0.000 0.000 0.260 190 L C 0.787 177.352 176.870 -0.509 0.000 1.209 190 L CA 0.746 55.211 54.840 -0.625 0.000 0.817 190 L CB 0.465 41.773 42.059 -1.251 0.000 1.106 190 L HN 0.198 nan 8.230 nan 0.000 0.479 191 Q N -0.263 119.393 119.800 -0.241 0.000 2.379 191 Q HA 0.450 4.790 4.340 -0.000 0.000 0.278 191 Q C -1.482 174.619 176.000 0.169 0.000 1.068 191 Q CA -0.923 54.881 55.803 0.002 0.000 0.816 191 Q CB 2.795 31.514 28.738 -0.031 0.000 1.387 191 Q HN 0.272 nan 8.270 nan 0.000 0.413 192 V N 3.050 123.045 119.914 0.135 0.000 2.521 192 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 192 V C 0.123 176.252 176.094 0.059 0.000 1.034 192 V CA 0.489 62.832 62.300 0.072 0.000 1.045 192 V CB 0.681 32.451 31.823 -0.089 0.000 0.974 192 V HN 0.615 nan 8.190 nan 0.000 0.480 193 E N 3.203 123.447 120.200 0.073 0.000 2.393 193 E HA 0.432 4.782 4.350 -0.000 0.000 0.265 193 E C -0.187 176.466 176.600 0.090 0.000 0.941 193 E CA -1.001 55.448 56.400 0.082 0.000 0.801 193 E CB 1.023 30.762 29.700 0.065 0.000 1.313 193 E HN 0.634 nan 8.360 nan 0.000 0.435 194 N N 0.392 119.155 118.700 0.105 0.000 2.727 194 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 194 N C -0.570 175.027 175.510 0.144 0.000 1.040 194 N CA 0.770 53.885 53.050 0.109 0.000 0.712 194 N CB -1.213 37.320 38.487 0.077 0.000 0.912 194 N HN 0.424 nan 8.380 nan 0.000 0.545 195 M N 0.466 120.194 119.600 0.214 0.000 2.277 195 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 195 M C 0.678 177.115 176.300 0.228 0.000 1.180 195 M CA -0.112 55.361 55.300 0.288 0.000 1.103 195 M CB 1.511 34.397 32.600 0.476 0.000 1.577 195 M HN -0.143 nan 8.290 nan 0.000 0.459 196 K N 1.855 122.313 120.400 0.097 0.000 2.253 196 K HA 0.206 4.526 4.320 -0.000 0.000 0.277 196 K C -0.713 175.791 176.600 -0.159 0.000 1.053 196 K CA 0.109 56.436 56.287 0.068 0.000 0.892 196 K CB 1.167 33.726 32.500 0.100 0.000 1.102 196 K HN 0.737 nan 8.250 nan 0.000 0.469 197 W N 0.495 121.831 121.300 0.060 0.000 2.701 197 W HA -0.001 4.659 4.660 -0.000 0.000 0.254 197 W C 1.540 177.839 176.519 -0.366 0.000 1.017 197 W CA -0.322 56.880 57.345 -0.238 0.000 1.326 197 W CB 0.432 29.824 29.460 -0.113 0.000 0.881 197 W HN 0.682 nan 8.180 nan 0.000 0.647 198 D N 1.747 122.206 120.400 0.098 0.000 2.149 198 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 198 D C 1.798 178.101 176.300 0.005 0.000 1.001 198 D CA 2.134 56.173 54.000 0.064 0.000 0.849 198 D CB -0.189 40.683 40.800 0.120 0.000 0.939 198 D HN 0.256 nan 8.370 nan 0.000 0.449 199 F N 0.396 120.375 119.950 0.049 0.000 2.449 199 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 199 F C 2.081 177.903 175.800 0.037 0.000 1.092 199 F CA 0.705 58.718 58.000 0.022 0.000 1.446 199 F CB -0.919 38.070 39.000 -0.017 0.000 1.084 199 F HN -0.042 nan 8.300 nan 0.000 0.567 200 A N 2.213 124.696 122.820 -0.561 0.000 1.972 200 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 200 A C 2.431 179.958 177.584 -0.095 0.000 1.169 200 A CA 1.700 53.535 52.037 -0.336 0.000 0.635 200 A CB -0.765 18.071 19.000 -0.273 0.000 0.810 200 A HN 0.649 nan 8.150 nan 0.000 0.446 201 K N -0.578 119.788 120.400 -0.057 0.000 2.209 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 201 K C 0.504 177.109 176.600 0.009 0.000 1.048 201 K CA 1.644 57.922 56.287 -0.015 0.000 0.940 201 K CB -0.337 32.162 32.500 -0.001 0.000 0.729 201 K HN 0.254 nan 8.250 nan 0.000 0.451 202 D N 0.742 121.162 120.400 0.034 0.000 2.347 202 D HA 0.049 4.689 4.640 -0.000 0.000 0.215 202 D C 0.150 176.479 176.300 0.048 0.000 0.976 202 D CA 0.542 54.571 54.000 0.049 0.000 0.884 202 D CB 0.048 40.896 40.800 0.081 0.000 0.915 202 D HN 0.224 nan 8.370 nan 0.000 0.526 203 I N 2.553 123.152 120.570 0.049 0.000 2.301 203 I HA 0.066 4.236 4.170 -0.000 0.000 0.292 203 I C 0.275 176.407 176.117 0.025 0.000 1.046 203 I CA -0.283 61.047 61.300 0.049 0.000 1.282 203 I CB 0.611 38.656 38.000 0.075 0.000 1.409 203 I HN -0.247 nan 8.210 nan 0.000 0.484 204 K N 5.304 125.712 120.400 0.013 0.000 2.426 204 K HA 0.871 5.191 4.320 -0.000 0.000 0.251 204 K C 0.053 176.635 176.600 -0.029 0.000 0.941 204 K CA -0.482 55.802 56.287 -0.006 0.000 0.808 204 K CB 1.505 33.995 32.500 -0.017 0.000 1.265 204 K HN 0.685 nan 8.250 nan 0.000 0.432 205 G N 1.671 110.442 108.800 -0.048 0.000 2.697 205 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.240 205 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.240 205 G C -0.313 174.558 174.900 -0.049 0.000 1.346 205 G CA 0.501 45.509 45.100 -0.153 0.000 0.887 205 G HN 1.073 nan 8.290 nan 0.000 0.569 206 Y N -1.900 118.406 120.300 0.009 0.000 2.738 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.249 206 Y C 1.252 177.157 175.900 0.009 0.000 1.153 206 Y CA 0.200 58.306 58.100 0.010 0.000 1.165 206 Y CB -0.076 38.390 38.460 0.009 0.000 1.235 206 Y HN 1.715 nan 8.280 nan 0.000 0.559 207 G N 0.668 109.439 108.800 -0.048 0.000 3.979 207 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.113 207 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.113 207 G C 0.937 175.800 174.900 -0.062 0.000 1.904 207 G CA 0.268 45.366 45.100 -0.004 0.000 0.982 207 G HN 0.324 nan 8.290 nan 0.000 0.300 208 T N -0.561 113.925 114.554 -0.114 0.000 3.037 208 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 208 T C 1.079 175.710 174.700 -0.115 0.000 1.079 208 T CA 1.008 63.054 62.100 -0.090 0.000 1.067 208 T CB 0.314 69.144 68.868 -0.063 0.000 0.948 208 T HN 0.458 nan 8.240 nan 0.000 0.496 209 Q N 1.309 120.995 119.800 -0.189 0.000 2.315 209 Q HA 0.106 4.446 4.340 -0.000 0.000 0.289 209 Q C 0.666 176.608 176.000 -0.096 0.000 1.044 209 Q CA 0.375 56.083 55.803 -0.159 0.000 0.920 209 Q CB 0.619 29.223 28.738 -0.223 0.000 1.214 209 Q HN 0.365 nan 8.270 nan 0.000 0.392 210 K N 3.603 123.963 120.400 -0.067 0.000 2.335 210 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 210 K C 0.690 177.269 176.600 -0.034 0.000 1.058 210 K CA 0.265 56.526 56.287 -0.043 0.000 0.988 210 K CB 0.320 32.800 32.500 -0.033 0.000 0.880 210 K HN 0.660 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.037 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494