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 1cly_1_L DATA FIRST_RESID 3 DATA SEQUENCE LMTQIPVSLP VSLGDQASIS cRSSNNGNTY LEWYLQKPGQ SPQLLIYKVS DATA SEQUENCE NRFSGVPDRF SGSGSGTDFT LKISRVEAED LGVYYcFQGS HVPFTFGSGT DATA SEQUENCE KLEIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNRG EC 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.890 176.870 0.034 0.000 1.165 3 L CA 0.000 54.857 54.840 0.028 0.000 0.813 3 L CB 0.000 42.080 42.059 0.036 0.000 0.961 4 M N -0.481 119.152 119.600 0.056 0.000 2.520 4 M HA 0.628 5.108 4.480 -0.000 0.000 0.283 4 M C -1.508 174.847 176.300 0.092 0.000 1.237 4 M CA 0.017 55.359 55.300 0.069 0.000 0.885 4 M CB 2.648 35.285 32.600 0.062 0.000 1.727 4 M HN 0.418 nan 8.290 nan 0.000 0.468 5 T N 2.239 116.852 114.554 0.098 0.000 2.879 5 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 5 T C -1.553 173.223 174.700 0.127 0.000 0.993 5 T CA -0.558 61.603 62.100 0.103 0.000 0.975 5 T CB 1.514 70.432 68.868 0.084 0.000 0.981 5 T HN 0.623 nan 8.240 nan 0.000 0.439 6 Q N 3.010 122.891 119.800 0.135 0.000 2.330 6 Q HA 0.733 5.073 4.340 -0.000 0.000 0.269 6 Q C -1.439 174.640 176.000 0.131 0.000 1.022 6 Q CA -0.882 55.020 55.803 0.164 0.000 0.796 6 Q CB 1.383 30.233 28.738 0.188 0.000 1.271 6 Q HN 0.676 nan 8.270 nan 0.000 0.450 7 I N 4.525 125.173 120.570 0.130 0.000 2.619 7 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 7 I C -2.811 173.358 176.117 0.086 0.000 1.100 7 I CA -2.264 59.091 61.300 0.092 0.000 1.043 7 I CB 2.300 40.344 38.000 0.074 0.000 1.239 7 I HN 0.484 nan 8.210 nan 0.000 0.420 8 P HA 0.217 nan 4.420 nan 0.000 0.278 8 P C 0.731 178.065 177.300 0.056 0.000 1.266 8 P CA -0.266 62.864 63.100 0.050 0.000 0.807 8 P CB 1.563 33.283 31.700 0.034 0.000 1.094 9 V N -1.708 118.237 119.914 0.051 0.000 2.302 9 V HA 0.023 4.143 4.120 -0.000 0.000 0.243 9 V C 1.166 177.289 176.094 0.049 0.000 1.036 9 V CA 1.441 63.770 62.300 0.050 0.000 1.020 9 V CB -1.141 30.710 31.823 0.046 0.000 0.657 9 V HN 0.601 nan 8.190 nan 0.000 0.453 10 S N -0.055 115.673 115.700 0.047 0.000 2.532 10 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 10 S C -1.154 173.473 174.600 0.046 0.000 1.083 10 S CA -0.593 57.639 58.200 0.053 0.000 1.025 10 S CB 1.497 64.728 63.200 0.052 0.000 1.056 10 S HN 0.562 nan 8.310 nan 0.000 0.494 11 L N 5.393 126.648 121.223 0.052 0.000 2.563 11 L HA 0.562 4.902 4.340 -0.000 0.000 0.259 11 L C -2.890 174.009 176.870 0.048 0.000 1.034 11 L CA -1.584 53.277 54.840 0.034 0.000 0.899 11 L CB 1.528 43.589 42.059 0.004 0.000 1.159 11 L HN 0.378 nan 8.230 nan 0.000 0.456 12 P HA 0.342 nan 4.420 nan 0.000 0.276 12 P C -1.148 176.182 177.300 0.049 0.000 1.253 12 P CA 0.023 63.170 63.100 0.079 0.000 0.766 12 P CB 1.491 33.243 31.700 0.085 0.000 0.845 13 V N 3.425 123.365 119.914 0.044 0.000 2.971 13 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 13 V C -0.370 175.729 176.094 0.007 0.000 1.130 13 V CA -0.429 61.878 62.300 0.011 0.000 0.964 13 V CB 2.630 34.443 31.823 -0.016 0.000 1.029 13 V HN 0.379 nan 8.190 nan 0.000 0.427 14 S N 4.438 120.135 115.700 -0.006 0.000 2.616 14 S HA 0.641 5.111 4.470 -0.000 0.000 0.277 14 S C -0.361 174.221 174.600 -0.030 0.000 1.234 14 S CA -0.480 57.711 58.200 -0.015 0.000 1.028 14 S CB 1.230 64.424 63.200 -0.010 0.000 0.988 14 S HN 0.574 nan 8.310 nan 0.000 0.522 15 L N 2.065 123.266 121.223 -0.037 0.000 2.490 15 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 15 L C 1.606 178.453 176.870 -0.040 0.000 1.201 15 L CA 0.789 55.605 54.840 -0.040 0.000 0.869 15 L CB -0.224 41.810 42.059 -0.042 0.000 1.123 15 L HN 1.053 nan 8.230 nan 0.000 0.484 16 G N 1.369 110.141 108.800 -0.047 0.000 2.299 16 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.237 16 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.237 16 G C 0.271 175.138 174.900 -0.055 0.000 1.027 16 G CA 0.014 45.085 45.100 -0.048 0.000 0.619 16 G HN 0.608 nan 8.290 nan 0.000 0.513 17 D N 0.771 121.139 120.400 -0.053 0.000 2.354 17 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 17 D C 0.712 176.964 176.300 -0.080 0.000 1.250 17 D CA 0.445 54.411 54.000 -0.056 0.000 0.911 17 D CB 0.436 41.209 40.800 -0.046 0.000 1.163 17 D HN 0.575 nan 8.370 nan 0.000 0.456 18 Q N -0.392 119.360 119.800 -0.081 0.000 2.301 18 Q HA 0.651 4.991 4.340 -0.000 0.000 0.267 18 Q C -1.719 174.216 176.000 -0.108 0.000 1.035 18 Q CA -0.898 54.842 55.803 -0.105 0.000 0.856 18 Q CB 1.611 30.294 28.738 -0.092 0.000 1.337 18 Q HN 0.436 nan 8.270 nan 0.000 0.450 19 A N 1.653 124.386 122.820 -0.144 0.000 2.498 19 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 19 A C -1.412 176.068 177.584 -0.173 0.000 1.075 19 A CA -0.600 51.348 52.037 -0.149 0.000 0.714 19 A CB 2.318 21.212 19.000 -0.177 0.000 1.299 19 A HN 0.624 nan 8.150 nan 0.000 0.407 20 S N 0.344 115.953 115.700 -0.152 0.000 2.619 20 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 20 S C -1.031 173.485 174.600 -0.140 0.000 1.150 20 S CA -0.215 57.892 58.200 -0.155 0.000 0.978 20 S CB 0.916 64.057 63.200 -0.097 0.000 1.041 20 S HN 0.544 nan 8.310 nan 0.000 0.485 21 I N 2.175 122.628 120.570 -0.194 0.000 2.465 21 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 21 I C -0.125 176.003 176.117 0.019 0.000 1.014 21 I CA -0.201 61.043 61.300 -0.093 0.000 1.093 21 I CB 2.171 40.093 38.000 -0.130 0.000 1.267 21 I HN 0.465 nan 8.210 nan 0.000 0.431 22 S N 3.421 119.234 115.700 0.189 0.000 2.600 22 S HA 0.707 5.177 4.470 -0.000 0.000 0.300 22 S C -1.097 173.741 174.600 0.397 0.000 1.087 22 S CA -0.603 57.789 58.200 0.320 0.000 0.965 22 S CB 2.053 65.355 63.200 0.171 0.000 1.089 22 S HN 0.615 nan 8.310 nan 0.000 0.496 23 c N 1.266 120.118 118.600 0.420 0.000 2.797 23 c HA 0.738 5.308 4.570 -0.000 0.000 0.306 23 c C -0.318 173.917 174.090 0.243 0.000 1.207 23 c CA -0.775 55.725 56.329 0.287 0.000 1.507 23 c CB 1.754 44.377 42.510 0.188 0.000 2.028 23 c HN 0.985 nan 8.230 nan 0.000 0.475 24 R N 1.644 122.246 120.500 0.171 0.000 2.435 24 R HA 0.534 4.874 4.340 -0.000 0.000 0.308 24 R C -0.261 176.114 176.300 0.125 0.000 0.975 24 R CA 0.108 56.291 56.100 0.138 0.000 0.867 24 R CB 1.264 31.615 30.300 0.085 0.000 1.171 24 R HN 0.940 nan 8.270 nan 0.000 0.470 25 S N 2.308 118.101 115.700 0.155 0.000 2.584 25 S HA 0.113 4.583 4.470 -0.000 0.000 0.273 25 S C 0.883 175.527 174.600 0.074 0.000 1.311 25 S CA -0.638 57.626 58.200 0.107 0.000 1.034 25 S CB 1.843 65.119 63.200 0.126 0.000 0.939 25 S HN 0.645 nan 8.310 nan 0.000 0.513 26 S N 1.982 117.708 115.700 0.044 0.000 2.387 26 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 26 S C 1.489 176.094 174.600 0.008 0.000 1.035 26 S CA 1.451 59.664 58.200 0.021 0.000 1.014 26 S CB -0.728 62.475 63.200 0.004 0.000 0.836 26 S HN 0.947 nan 8.310 nan 0.000 0.466 27 N N 1.263 119.958 118.700 -0.007 0.000 2.623 27 N HA 0.065 4.805 4.740 -0.000 0.000 0.263 27 N C -0.007 175.488 175.510 -0.025 0.000 1.218 27 N CA 0.327 53.380 53.050 0.006 0.000 0.949 27 N CB -0.917 37.592 38.487 0.037 0.000 1.270 27 N HN 0.497 nan 8.380 nan 0.000 0.507 28 N N -1.154 117.514 118.700 -0.054 0.000 2.765 28 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 28 N C 0.454 175.899 175.510 -0.109 0.000 1.063 28 N CA 1.013 54.023 53.050 -0.066 0.000 0.862 28 N CB -1.146 37.323 38.487 -0.031 0.000 1.145 28 N HN 0.562 nan 8.380 nan 0.000 0.581 29 G N 0.553 109.266 108.800 -0.145 0.000 3.392 29 G HA2 0.227 4.187 3.960 -0.000 0.000 0.247 29 G HA3 0.227 4.187 3.960 -0.000 0.000 0.247 29 G C 0.194 174.826 174.900 -0.447 0.000 1.161 29 G CA 0.694 45.685 45.100 -0.182 0.000 1.739 29 G HN 0.739 nan 8.290 nan 0.000 0.619 30 N N -1.375 117.120 118.700 -0.342 0.000 5.971 30 N HA -0.209 4.531 4.740 -0.000 0.000 0.390 30 N C -0.219 174.979 175.510 -0.520 0.000 1.130 30 N CA 0.964 53.797 53.050 -0.360 0.000 2.259 30 N CB -0.677 37.614 38.487 -0.328 0.000 0.654 30 N HN 0.111 nan 8.380 nan 0.000 0.614 31 T N 2.521 116.882 114.554 -0.323 0.000 2.817 31 T HA 0.279 4.629 4.350 -0.000 0.000 0.293 31 T C -0.576 173.924 174.700 -0.334 0.000 0.964 31 T CA 0.241 62.176 62.100 -0.276 0.000 1.085 31 T CB 0.085 68.893 68.868 -0.099 0.000 0.921 31 T HN 0.318 nan 8.240 nan 0.000 0.502 32 Y N 3.521 123.687 120.300 -0.222 0.000 2.821 32 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 32 Y C -0.001 175.687 175.900 -0.352 0.000 1.251 32 Y CA -0.976 56.987 58.100 -0.229 0.000 1.494 32 Y CB -0.036 38.286 38.460 -0.229 0.000 1.493 32 Y HN 0.429 nan 8.280 nan 0.000 0.496 33 L N 2.760 123.820 121.223 -0.271 0.000 2.313 33 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 33 L C -0.707 175.983 176.870 -0.299 0.000 1.013 33 L CA -0.205 54.345 54.840 -0.483 0.000 0.816 33 L CB 1.121 42.597 42.059 -0.971 0.000 1.236 33 L HN 0.385 nan 8.230 nan 0.000 0.419 34 E N 3.393 123.426 120.200 -0.279 0.000 2.359 34 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 34 E C -1.893 174.474 176.600 -0.387 0.000 0.920 34 E CA -0.682 55.611 56.400 -0.178 0.000 0.788 34 E CB 1.810 31.518 29.700 0.014 0.000 1.279 34 E HN 0.477 nan 8.360 nan 0.000 0.438 35 W N 0.793 121.991 121.300 -0.171 0.000 2.683 35 W HA 0.408 5.068 4.660 -0.000 0.000 0.329 35 W C -1.080 175.243 176.519 -0.327 0.000 1.037 35 W CA -0.508 56.801 57.345 -0.060 0.000 1.232 35 W CB 1.102 30.603 29.460 0.069 0.000 1.390 35 W HN 0.429 nan 8.180 nan 0.000 0.465 36 Y N 2.785 123.349 120.300 0.440 0.000 2.468 36 Y HA 0.637 5.187 4.550 -0.000 0.000 0.342 36 Y C -0.276 175.733 175.900 0.182 0.000 1.021 36 Y CA -1.304 56.946 58.100 0.250 0.000 1.079 36 Y CB 1.758 40.352 38.460 0.223 0.000 1.226 36 Y HN 0.179 nan 8.280 nan 0.000 0.460 37 L N 3.233 124.521 121.223 0.109 0.000 2.325 37 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 37 L C -1.013 175.828 176.870 -0.048 0.000 1.004 37 L CA -0.629 54.085 54.840 -0.211 0.000 0.823 37 L CB 1.588 43.429 42.059 -0.362 0.000 1.236 37 L HN 0.725 nan 8.230 nan 0.000 0.415 38 Q N 5.712 125.507 119.800 -0.007 0.000 2.466 38 Q HA 0.281 4.621 4.340 -0.000 0.000 0.242 38 Q C -0.825 175.170 176.000 -0.009 0.000 1.046 38 Q CA -0.643 55.180 55.803 0.033 0.000 0.841 38 Q CB 0.907 29.724 28.738 0.132 0.000 1.193 38 Q HN 0.508 nan 8.270 nan 0.000 0.508 39 K N 3.849 124.231 120.400 -0.029 0.000 2.380 39 K HA 0.168 4.488 4.320 -0.000 0.000 0.267 39 K C -2.218 174.382 176.600 0.001 0.000 0.990 39 K CA -1.370 54.907 56.287 -0.018 0.000 0.946 39 K CB 0.232 32.725 32.500 -0.012 0.000 0.937 39 K HN 0.521 nan 8.250 nan 0.000 0.491 40 P HA -0.073 nan 4.420 nan 0.000 0.264 40 P C 0.339 177.642 177.300 0.005 0.000 1.193 40 P CA 0.497 63.605 63.100 0.014 0.000 0.763 40 P CB 0.363 32.072 31.700 0.016 0.000 0.810 41 G N 1.985 110.788 108.800 0.005 0.000 2.176 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 41 G C -0.172 174.721 174.900 -0.011 0.000 1.024 41 G CA -0.017 45.081 45.100 -0.003 0.000 0.755 41 G HN 0.674 nan 8.290 nan 0.000 0.507 42 Q N -1.076 118.714 119.800 -0.015 0.000 2.626 42 Q HA 0.619 4.959 4.340 -0.000 0.000 0.300 42 Q C -0.246 175.732 176.000 -0.038 0.000 0.988 42 Q CA -0.594 55.195 55.803 -0.023 0.000 0.761 42 Q CB 1.392 30.120 28.738 -0.017 0.000 1.494 42 Q HN 0.302 nan 8.270 nan 0.000 0.439 43 S N 1.097 116.768 115.700 -0.049 0.000 2.614 43 S HA 0.443 4.913 4.470 -0.000 0.000 0.265 43 S C -2.330 172.227 174.600 -0.071 0.000 1.303 43 S CA -0.950 57.203 58.200 -0.078 0.000 1.000 43 S CB 0.083 63.235 63.200 -0.080 0.000 0.935 43 S HN 0.299 nan 8.310 nan 0.000 0.551 44 P HA 0.244 nan 4.420 nan 0.000 0.272 44 P C -0.828 176.471 177.300 -0.002 0.000 1.240 44 P CA -0.488 62.575 63.100 -0.062 0.000 0.791 44 P CB 0.318 31.903 31.700 -0.190 0.000 0.978 45 Q N 0.211 120.069 119.800 0.097 0.000 2.421 45 Q HA 0.634 4.974 4.340 -0.000 0.000 0.280 45 Q C -1.456 174.626 176.000 0.138 0.000 1.085 45 Q CA -1.220 54.632 55.803 0.083 0.000 0.807 45 Q CB 1.152 29.903 28.738 0.022 0.000 1.405 45 Q HN 0.135 nan 8.270 nan 0.000 0.419 46 L N 2.027 123.212 121.223 -0.063 0.000 2.371 46 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 46 L C -0.539 176.220 176.870 -0.184 0.000 1.124 46 L CA 0.155 54.796 54.840 -0.331 0.000 0.816 46 L CB 0.676 42.335 42.059 -0.667 0.000 1.129 46 L HN 0.949 nan 8.230 nan 0.000 0.448 47 L N 3.835 124.964 121.223 -0.157 0.000 2.675 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.178 47 L C -0.354 176.575 176.870 0.099 0.000 1.135 47 L CA -0.150 54.657 54.840 -0.054 0.000 0.855 47 L CB 0.212 42.175 42.059 -0.159 0.000 1.235 47 L HN 0.397 nan 8.230 nan 0.000 0.499 48 I N -0.520 120.128 120.570 0.130 0.000 2.647 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 48 I C -1.148 175.090 176.117 0.202 0.000 1.078 48 I CA -0.610 60.803 61.300 0.188 0.000 1.048 48 I CB 2.118 40.265 38.000 0.244 0.000 1.239 48 I HN 0.022 nan 8.210 nan 0.000 0.421 49 Y N 1.863 122.209 120.300 0.076 0.000 2.581 49 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 49 Y C -0.103 175.841 175.900 0.074 0.000 1.036 49 Y CA -2.254 55.869 58.100 0.039 0.000 1.042 49 Y CB 1.124 39.597 38.460 0.022 0.000 1.289 49 Y HN 0.506 nan 8.280 nan 0.000 0.471 50 K N 1.925 122.419 120.400 0.157 0.000 3.257 50 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 50 K C 0.220 176.796 176.600 -0.040 0.000 0.984 50 K CA 0.877 57.194 56.287 0.051 0.000 0.739 50 K CB -1.390 31.149 32.500 0.065 0.000 1.351 50 K HN 0.873 nan 8.250 nan 0.000 0.463 51 V N -3.403 116.495 119.914 -0.027 0.000 0.456 51 V HA -0.477 3.643 4.120 -0.000 0.000 0.092 51 V C 1.151 177.334 176.094 0.148 0.000 2.503 51 V CA 2.635 64.975 62.300 0.066 0.000 3.694 51 V CB -1.380 30.516 31.823 0.122 0.000 0.970 51 V HN 0.866 nan 8.190 nan 0.000 1.019 52 S N -2.030 113.695 115.700 0.041 0.000 2.817 52 S HA 0.243 4.713 4.470 -0.000 0.000 0.262 52 S C 0.072 174.633 174.600 -0.066 0.000 1.051 52 S CA -0.000 58.218 58.200 0.030 0.000 1.185 52 S CB 0.054 63.279 63.200 0.042 0.000 1.152 52 S HN 0.672 nan 8.310 nan 0.000 0.653 53 N N 2.702 121.260 118.700 -0.236 0.000 2.442 53 N HA 0.203 4.943 4.740 -0.000 0.000 0.265 53 N C -0.561 174.779 175.510 -0.284 0.000 1.138 53 N CA -0.012 52.804 53.050 -0.390 0.000 0.956 53 N CB 0.760 38.712 38.487 -0.892 0.000 1.067 53 N HN 0.310 nan 8.380 nan 0.000 0.474 54 R N 1.719 122.184 120.500 -0.059 0.000 2.347 54 R HA 0.120 4.460 4.340 -0.000 0.000 0.304 54 R C 0.091 176.530 176.300 0.231 0.000 1.072 54 R CA -0.397 55.758 56.100 0.091 0.000 0.980 54 R CB 0.412 30.765 30.300 0.088 0.000 0.986 54 R HN 0.432 nan 8.270 nan 0.000 0.448 55 F N 1.752 121.819 119.950 0.195 0.000 2.444 55 F HA 0.068 4.595 4.527 -0.000 0.000 0.331 55 F C 0.200 176.075 175.800 0.124 0.000 1.167 55 F CA -0.109 58.048 58.000 0.262 0.000 1.262 55 F CB 0.844 39.947 39.000 0.171 0.000 1.196 55 F HN 0.402 nan 8.300 nan 0.000 0.583 56 S N 3.109 118.303 115.700 -0.843 0.000 2.546 56 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 56 S C 0.922 175.232 174.600 -0.484 0.000 1.262 56 S CA 0.623 58.447 58.200 -0.626 0.000 1.083 56 S CB 0.003 62.830 63.200 -0.622 0.000 0.859 56 S HN 1.330 nan 8.310 nan 0.000 0.495 57 G N 1.928 110.617 108.800 -0.184 0.000 2.213 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 57 G C 0.081 174.988 174.900 0.012 0.000 0.992 57 G CA -0.200 44.857 45.100 -0.072 0.000 0.632 57 G HN 0.726 nan 8.290 nan 0.000 0.511 58 V N 4.059 123.997 119.914 0.041 0.000 2.555 58 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 58 V C -0.923 175.244 176.094 0.122 0.000 1.044 58 V CA -0.968 61.374 62.300 0.070 0.000 1.026 58 V CB 1.145 33.001 31.823 0.055 0.000 0.981 58 V HN 0.323 nan 8.190 nan 0.000 0.480 59 P HA 0.167 nan 4.420 nan 0.000 0.275 59 P C -0.079 177.365 177.300 0.240 0.000 1.228 59 P CA -0.398 62.820 63.100 0.197 0.000 0.786 59 P CB 0.694 32.520 31.700 0.211 0.000 0.927 60 D N 0.848 121.326 120.400 0.131 0.000 2.403 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.227 60 D C 1.593 177.926 176.300 0.055 0.000 0.995 60 D CA 0.247 54.307 54.000 0.099 0.000 0.928 60 D CB -0.452 40.377 40.800 0.049 0.000 0.887 60 D HN 0.419 nan 8.370 nan 0.000 0.529 61 R N 0.266 120.776 120.500 0.017 0.000 2.280 61 R HA -0.004 4.336 4.340 -0.000 0.000 0.207 61 R C -0.384 175.723 176.300 -0.322 0.000 1.043 61 R CA 0.261 56.255 56.100 -0.176 0.000 1.006 61 R CB -0.330 29.812 30.300 -0.264 0.000 0.885 61 R HN 0.113 nan 8.270 nan 0.000 0.467 62 F N 1.687 121.631 119.950 -0.010 0.000 2.420 62 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 62 F C 0.092 175.871 175.800 -0.036 0.000 1.113 62 F CA -0.500 57.484 58.000 -0.028 0.000 1.059 62 F CB 1.895 40.905 39.000 0.017 0.000 1.128 62 F HN 0.031 nan 8.300 nan 0.000 0.475 63 S N 0.798 116.549 115.700 0.086 0.000 2.556 63 S HA 0.905 5.375 4.470 -0.000 0.000 0.271 63 S C -0.621 173.974 174.600 -0.009 0.000 1.135 63 S CA -1.035 57.188 58.200 0.039 0.000 0.858 63 S CB 1.715 64.917 63.200 0.003 0.000 1.114 63 S HN 0.903 nan 8.310 nan 0.000 0.468 64 G N 0.188 109.010 108.800 0.037 0.000 2.533 64 G HA2 0.809 4.769 3.960 -0.000 0.000 0.304 64 G HA3 0.809 4.769 3.960 -0.000 0.000 0.304 64 G C -0.714 174.267 174.900 0.135 0.000 1.263 64 G CA -0.464 44.686 45.100 0.083 0.000 0.964 64 G HN 1.564 nan 8.290 nan 0.000 0.479 65 S N -1.135 114.691 115.700 0.210 0.000 2.661 65 S HA 0.941 5.411 4.470 -0.000 0.000 0.268 65 S C -0.342 174.424 174.600 0.277 0.000 1.162 65 S CA 0.013 58.326 58.200 0.188 0.000 0.817 65 S CB 1.588 64.837 63.200 0.082 0.000 1.141 65 S HN 2.567 nan 8.310 nan 0.000 0.477 66 G N -0.017 108.860 108.800 0.128 0.000 2.337 66 G HA2 0.516 4.476 3.960 -0.000 0.000 0.310 66 G HA3 0.516 4.476 3.960 -0.000 0.000 0.310 66 G C -1.023 173.681 174.900 -0.326 0.000 1.534 66 G CA -0.060 44.938 45.100 -0.171 0.000 0.982 66 G HN 2.043 nan 8.290 nan 0.000 0.672 67 S N -0.422 114.937 115.700 -0.567 0.000 2.536 67 S HA 0.873 5.343 4.470 -0.000 0.000 0.271 67 S C 1.114 175.498 174.600 -0.362 0.000 1.134 67 S CA 0.512 58.514 58.200 -0.330 0.000 0.897 67 S CB 1.623 64.730 63.200 -0.156 0.000 1.094 67 S HN 2.867 nan 8.310 nan 0.000 0.473 68 G N 2.455 111.164 108.800 -0.152 0.000 4.608 68 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.352 68 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.352 68 G C 0.916 175.793 174.900 -0.038 0.000 1.395 68 G CA 2.053 47.116 45.100 -0.062 0.000 1.148 68 G HN 2.175 nan 8.290 nan 0.000 0.804 69 T N -2.800 111.672 114.554 -0.137 0.000 3.087 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 69 T C -0.280 174.357 174.700 -0.105 0.000 0.956 69 T CA 0.884 62.975 62.100 -0.015 0.000 0.894 69 T CB 0.925 69.809 68.868 0.027 0.000 1.160 69 T HN 0.381 nan 8.240 nan 0.000 0.532 70 D N 0.920 121.068 120.400 -0.421 0.000 2.502 70 D HA 0.662 5.302 4.640 -0.000 0.000 0.249 70 D C -1.264 174.672 176.300 -0.607 0.000 1.092 70 D CA -0.338 53.488 54.000 -0.290 0.000 0.839 70 D CB 1.306 42.020 40.800 -0.142 0.000 1.264 70 D HN 0.216 nan 8.370 nan 0.000 0.511 71 F N 0.196 120.245 119.950 0.164 0.000 2.576 71 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 71 F C 0.435 176.476 175.800 0.401 0.000 1.078 71 F CA -0.633 57.524 58.000 0.262 0.000 0.921 71 F CB 2.420 41.580 39.000 0.268 0.000 1.232 71 F HN -0.063 nan 8.300 nan 0.000 0.459 72 T N 3.021 117.859 114.554 0.473 0.000 2.893 72 T HA 0.556 4.906 4.350 -0.000 0.000 0.293 72 T C -1.655 172.973 174.700 -0.119 0.000 1.027 72 T CA -0.512 61.705 62.100 0.196 0.000 0.988 72 T CB 1.903 70.805 68.868 0.057 0.000 1.043 72 T HN 0.456 nan 8.240 nan 0.000 0.461 73 L N 2.898 123.736 121.223 -0.642 0.000 2.307 73 L HA 0.764 5.104 4.340 -0.000 0.000 0.284 73 L C -0.462 176.146 176.870 -0.437 0.000 1.023 73 L CA -0.293 54.032 54.840 -0.859 0.000 0.810 73 L CB 1.062 42.196 42.059 -1.543 0.000 1.231 73 L HN 0.562 nan 8.230 nan 0.000 0.423 74 K N 5.292 125.522 120.400 -0.284 0.000 2.378 74 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 74 K C -1.622 174.834 176.600 -0.241 0.000 0.931 74 K CA -0.562 55.592 56.287 -0.221 0.000 0.794 74 K CB 1.350 33.760 32.500 -0.149 0.000 1.181 74 K HN 0.714 nan 8.250 nan 0.000 0.425 75 I N 4.068 124.461 120.570 -0.295 0.000 2.382 75 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 75 I C 1.119 177.068 176.117 -0.281 0.000 1.007 75 I CA -0.493 60.554 61.300 -0.421 0.000 1.142 75 I CB 1.935 39.640 38.000 -0.491 0.000 1.289 75 I HN 0.794 nan 8.210 nan 0.000 0.453 76 S N 5.718 121.272 115.700 -0.244 0.000 2.355 76 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 76 S C 0.876 175.391 174.600 -0.142 0.000 1.031 76 S CA 0.546 58.650 58.200 -0.160 0.000 0.993 76 S CB -0.082 63.045 63.200 -0.122 0.000 0.859 76 S HN 0.646 nan 8.310 nan 0.000 0.453 77 R N 1.014 121.418 120.500 -0.161 0.000 2.435 77 R HA 0.590 4.930 4.340 -0.000 0.000 0.308 77 R C -1.730 174.483 176.300 -0.144 0.000 0.975 77 R CA -0.476 55.551 56.100 -0.122 0.000 0.867 77 R CB 1.966 32.211 30.300 -0.091 0.000 1.171 77 R HN 0.045 nan 8.270 nan 0.000 0.470 78 V N 3.570 123.410 119.914 -0.123 0.000 2.508 78 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 78 V C 0.552 176.608 176.094 -0.064 0.000 1.041 78 V CA 0.123 62.358 62.300 -0.108 0.000 1.016 78 V CB 0.765 32.538 31.823 -0.082 0.000 0.984 78 V HN 0.628 nan 8.190 nan 0.000 0.478 79 E N 2.663 122.839 120.200 -0.040 0.000 2.243 79 E HA 0.565 4.915 4.350 -0.000 0.000 0.260 79 E C 1.049 177.655 176.600 0.011 0.000 0.985 79 E CA -0.185 56.208 56.400 -0.011 0.000 0.858 79 E CB 1.891 31.594 29.700 0.005 0.000 1.210 79 E HN 0.547 nan 8.360 nan 0.000 0.411 80 A N 1.371 124.193 122.820 0.003 0.000 1.908 80 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 80 A C 1.645 179.245 177.584 0.026 0.000 1.181 80 A CA 2.073 54.110 52.037 -0.000 0.000 0.627 80 A CB -0.675 18.315 19.000 -0.017 0.000 0.818 80 A HN 0.701 nan 8.150 nan 0.000 0.445 81 E N -0.052 120.176 120.200 0.045 0.000 2.333 81 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 81 E C 0.093 176.760 176.600 0.112 0.000 1.007 81 E CA 1.207 57.647 56.400 0.066 0.000 0.845 81 E CB -0.520 29.222 29.700 0.070 0.000 0.766 81 E HN 0.543 nan 8.360 nan 0.000 0.507 82 D N 1.593 122.086 120.400 0.155 0.000 2.363 82 D HA 0.042 4.682 4.640 -0.000 0.000 0.226 82 D C 0.802 177.262 176.300 0.267 0.000 1.020 82 D CA 0.193 54.355 54.000 0.270 0.000 0.892 82 D CB -0.272 40.707 40.800 0.298 0.000 0.900 82 D HN 0.304 nan 8.370 nan 0.000 0.531 83 L N -1.179 120.135 121.223 0.152 0.000 2.395 83 L HA 0.673 5.013 4.340 -0.000 0.000 0.269 83 L C 0.609 177.542 176.870 0.105 0.000 1.133 83 L CA 0.082 55.007 54.840 0.141 0.000 0.812 83 L CB 1.325 43.423 42.059 0.065 0.000 1.125 83 L HN 0.008 nan 8.230 nan 0.000 0.452 84 G N 1.306 110.180 108.800 0.123 0.000 2.352 84 G HA2 0.321 4.281 3.960 -0.000 0.000 0.283 84 G HA3 0.321 4.281 3.960 -0.000 0.000 0.283 84 G C -1.731 173.214 174.900 0.075 0.000 1.308 84 G CA -0.397 44.732 45.100 0.048 0.000 0.892 84 G HN 0.691 nan 8.290 nan 0.000 0.504 85 V N 0.894 120.813 119.914 0.009 0.000 2.398 85 V HA 0.602 4.722 4.120 -0.000 0.000 0.286 85 V C -0.779 175.256 176.094 -0.097 0.000 1.026 85 V CA -0.619 61.681 62.300 0.000 0.000 0.868 85 V CB 0.945 32.739 31.823 -0.048 0.000 0.982 85 V HN 0.566 nan 8.190 nan 0.000 0.443 86 Y N 3.909 124.182 120.300 -0.045 0.000 2.352 86 Y HA 0.655 5.205 4.550 -0.000 0.000 0.326 86 Y C -0.414 175.465 175.900 -0.034 0.000 1.166 86 Y CA -0.639 57.531 58.100 0.117 0.000 1.182 86 Y CB 1.292 39.869 38.460 0.194 0.000 1.216 86 Y HN 0.519 nan 8.280 nan 0.000 0.474 87 Y N 0.645 121.264 120.300 0.531 0.000 2.457 87 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 87 Y C -0.244 175.949 175.900 0.489 0.000 0.994 87 Y CA -1.460 56.928 58.100 0.480 0.000 1.031 87 Y CB 1.405 40.122 38.460 0.429 0.000 1.246 87 Y HN 0.778 nan 8.280 nan 0.000 0.449 88 c N 1.369 120.173 118.600 0.341 0.000 2.351 88 c HA 0.870 5.440 4.570 -0.000 0.000 0.359 88 c C -0.697 173.434 174.090 0.069 0.000 1.193 88 c CA -1.078 55.064 56.329 -0.312 0.000 2.270 88 c CB 0.637 42.602 42.510 -0.908 0.000 2.369 88 c HN 0.785 nan 8.230 nan 0.000 0.553 89 F N 1.430 121.189 119.950 -0.318 0.000 2.619 89 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 89 F C -0.957 174.617 175.800 -0.377 0.000 1.097 89 F CA -0.419 57.362 58.000 -0.365 0.000 0.953 89 F CB 1.630 40.378 39.000 -0.420 0.000 1.287 89 F HN 0.867 nan 8.300 nan 0.000 0.446 90 Q N 3.673 122.675 119.800 -1.329 0.000 2.325 90 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 90 Q C -0.858 174.355 176.000 -1.312 0.000 1.020 90 Q CA -0.309 54.895 55.803 -0.998 0.000 0.785 90 Q CB 1.769 30.218 28.738 -0.483 0.000 1.259 90 Q HN 1.063 nan 8.270 nan 0.000 0.452 91 G N 2.178 110.404 108.800 -0.957 0.000 3.519 91 G HA2 0.075 4.035 3.960 -0.000 0.000 0.269 91 G HA3 0.075 4.035 3.960 -0.000 0.000 0.269 91 G C 0.604 175.210 174.900 -0.490 0.000 1.028 91 G CA -0.024 44.513 45.100 -0.937 0.000 0.809 91 G HN 0.593 nan 8.290 nan 0.000 0.521 92 S N 0.235 115.779 115.700 -0.261 0.000 2.470 92 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 92 S C 0.553 174.935 174.600 -0.363 0.000 1.006 92 S CA 0.296 58.356 58.200 -0.234 0.000 0.934 92 S CB 0.029 63.015 63.200 -0.357 0.000 0.778 92 S HN 0.474 nan 8.310 nan 0.000 0.517 93 H N -0.459 118.689 119.070 0.130 0.000 2.821 93 H HA 0.487 5.043 4.556 -0.000 0.000 0.373 93 H C -0.976 174.475 175.328 0.204 0.000 1.165 93 H CA -0.630 55.506 56.048 0.147 0.000 1.154 93 H CB 1.543 31.337 29.762 0.055 0.000 1.765 93 H HN -0.112 nan 8.280 nan 0.000 0.549 94 V N 4.029 124.045 119.914 0.170 0.000 2.427 94 V HA 0.219 4.339 4.120 -0.000 0.000 0.286 94 V C -1.549 174.522 176.094 -0.038 0.000 1.034 94 V CA -1.297 60.935 62.300 -0.114 0.000 0.893 94 V CB 1.247 32.914 31.823 -0.260 0.000 0.982 94 V HN 0.644 nan 8.190 nan 0.000 0.452 95 P HA 0.338 nan 4.420 nan 0.000 0.275 95 P C -0.949 176.364 177.300 0.021 0.000 1.228 95 P CA -0.432 62.597 63.100 -0.118 0.000 0.786 95 P CB 0.522 32.190 31.700 -0.053 0.000 0.927 96 F N 1.370 121.314 119.950 -0.011 0.000 2.506 96 F HA 0.221 4.748 4.527 -0.000 0.000 0.371 96 F C 1.524 177.291 175.800 -0.055 0.000 1.078 96 F CA -0.330 57.616 58.000 -0.090 0.000 1.195 96 F CB -0.214 38.824 39.000 0.062 0.000 1.099 96 F HN 0.245 nan 8.300 nan 0.000 0.548 97 T N 0.673 115.201 114.554 -0.043 0.000 2.887 97 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 97 T C -0.809 173.869 174.700 -0.038 0.000 1.021 97 T CA -0.736 61.383 62.100 0.031 0.000 1.000 97 T CB 1.496 70.389 68.868 0.041 0.000 1.034 97 T HN 0.138 nan 8.240 nan 0.000 0.467 98 F N 0.397 120.464 119.950 0.196 0.000 2.470 98 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 98 F C 1.178 177.092 175.800 0.190 0.000 1.072 98 F CA -0.403 57.744 58.000 0.245 0.000 0.989 98 F CB 1.795 40.919 39.000 0.207 0.000 1.193 98 F HN 1.000 nan 8.300 nan 0.000 0.481 99 G N -0.051 109.018 108.800 0.448 0.000 2.507 99 G HA2 0.340 4.300 3.960 -0.000 0.000 0.271 99 G HA3 0.340 4.300 3.960 -0.000 0.000 0.271 99 G C 0.484 175.605 174.900 0.368 0.000 1.189 99 G CA -0.348 44.940 45.100 0.313 0.000 0.859 99 G HN 0.721 nan 8.290 nan 0.000 0.542 100 S N -0.396 115.449 115.700 0.242 0.000 2.469 100 S HA 0.291 4.761 4.470 -0.000 0.000 0.238 100 S C 1.328 176.006 174.600 0.130 0.000 0.998 100 S CA 0.508 58.832 58.200 0.205 0.000 0.957 100 S CB -0.595 62.687 63.200 0.137 0.000 0.764 100 S HN 2.255 nan 8.310 nan 0.000 0.514 101 G N -0.337 108.473 108.800 0.016 0.000 2.697 101 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 101 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 101 G C -0.752 174.100 174.900 -0.080 0.000 1.179 101 G CA -0.630 44.291 45.100 -0.299 0.000 0.765 101 G HN 0.355 nan 8.290 nan 0.000 0.649 102 T N 1.845 116.370 114.554 -0.048 0.000 2.906 102 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 102 T C 0.167 174.923 174.700 0.094 0.000 1.002 102 T CA -0.610 61.523 62.100 0.055 0.000 0.988 102 T CB 1.429 70.356 68.868 0.098 0.000 0.972 102 T HN 0.738 nan 8.240 nan 0.000 0.447 103 K N 3.877 124.324 120.400 0.078 0.000 2.312 103 K HA 0.371 4.691 4.320 -0.000 0.000 0.287 103 K C -0.532 176.148 176.600 0.135 0.000 1.062 103 K CA -0.756 55.599 56.287 0.114 0.000 0.934 103 K CB 0.396 32.951 32.500 0.092 0.000 1.027 103 K HN 0.308 nan 8.250 nan 0.000 0.478 104 L N 5.551 126.889 121.223 0.193 0.000 2.264 104 L HA 0.276 4.616 4.340 -0.000 0.000 0.289 104 L C -0.826 176.132 176.870 0.145 0.000 1.044 104 L CA 0.012 54.946 54.840 0.158 0.000 0.807 104 L CB 0.775 42.960 42.059 0.210 0.000 1.192 104 L HN 0.753 nan 8.230 nan 0.000 0.425 105 E N 5.504 125.780 120.200 0.125 0.000 2.199 105 E HA 0.445 4.795 4.350 -0.000 0.000 0.269 105 E C -1.029 175.635 176.600 0.106 0.000 0.899 105 E CA -0.946 55.537 56.400 0.139 0.000 0.772 105 E CB 1.834 31.664 29.700 0.216 0.000 1.155 105 E HN 0.469 nan 8.360 nan 0.000 0.408 106 I N 2.769 123.370 120.570 0.052 0.000 2.396 106 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 106 I C 0.382 176.469 176.117 -0.049 0.000 1.056 106 I CA -0.344 60.947 61.300 -0.014 0.000 1.365 106 I CB 0.475 38.429 38.000 -0.076 0.000 1.407 106 I HN 0.655 nan 8.210 nan 0.000 0.509 107 K N 7.255 127.654 120.400 -0.002 0.000 2.339 107 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 107 K C -0.028 176.475 176.600 -0.161 0.000 1.050 107 K CA -0.220 56.087 56.287 0.034 0.000 0.956 107 K CB 0.949 33.502 32.500 0.089 0.000 0.990 107 K HN 0.597 nan 8.250 nan 0.000 0.475 108 R N 2.065 122.322 120.500 -0.406 0.000 2.922 108 R HA 0.365 4.705 4.340 -0.000 0.000 0.256 108 R C -0.884 175.339 176.300 -0.129 0.000 1.138 108 R CA -0.661 55.214 56.100 -0.375 0.000 0.995 108 R CB 1.506 31.406 30.300 -0.667 0.000 1.226 108 R HN 0.580 nan 8.270 nan 0.000 0.481 109 T N 1.266 115.789 114.554 -0.052 0.000 2.919 109 T HA 0.130 4.480 4.350 -0.000 0.000 0.302 109 T C 0.076 174.874 174.700 0.163 0.000 1.031 109 T CA -0.397 61.739 62.100 0.060 0.000 1.127 109 T CB 0.936 69.825 68.868 0.036 0.000 0.952 109 T HN 0.280 nan 8.240 nan 0.000 0.540 110 V N 2.384 122.431 119.914 0.221 0.000 2.814 110 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 110 V C 0.599 176.845 176.094 0.254 0.000 1.089 110 V CA 0.133 62.609 62.300 0.293 0.000 1.212 110 V CB 0.217 32.152 31.823 0.186 0.000 0.912 110 V HN 1.102 nan 8.190 nan 0.000 0.497 111 A N 4.000 127.028 122.820 0.346 0.000 2.515 111 A HA 0.884 5.204 4.320 -0.000 0.000 0.298 111 A C -0.298 177.471 177.584 0.308 0.000 1.059 111 A CA -0.218 51.978 52.037 0.266 0.000 0.698 111 A CB 1.677 20.808 19.000 0.219 0.000 1.289 111 A HN 1.357 nan 8.150 nan 0.000 0.404 112 A N 2.706 125.643 122.820 0.195 0.000 2.310 112 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 112 A C -2.482 175.125 177.584 0.040 0.000 1.147 112 A CA -1.643 50.470 52.037 0.127 0.000 0.818 112 A CB 0.099 19.152 19.000 0.089 0.000 1.096 112 A HN 0.593 nan 8.150 nan 0.000 0.495 113 P HA 0.206 nan 4.420 nan 0.000 0.280 113 P C -0.628 176.609 177.300 -0.106 0.000 1.244 113 P CA -0.162 62.895 63.100 -0.073 0.000 0.784 113 P CB 1.152 32.582 31.700 -0.450 0.000 0.913 114 S N 1.987 117.647 115.700 -0.067 0.000 2.411 114 S HA 0.238 4.708 4.470 -0.000 0.000 0.304 114 S C 0.723 175.061 174.600 -0.436 0.000 1.098 114 S CA -0.695 57.356 58.200 -0.247 0.000 1.068 114 S CB -0.252 62.869 63.200 -0.131 0.000 1.032 114 S HN 0.417 nan 8.310 nan 0.000 0.511 115 V N 1.847 121.468 119.914 -0.489 0.000 2.732 115 V HA 0.721 4.841 4.120 -0.000 0.000 0.297 115 V C -0.673 174.994 176.094 -0.712 0.000 1.060 115 V CA -0.261 61.786 62.300 -0.422 0.000 1.038 115 V CB 0.154 31.811 31.823 -0.278 0.000 1.003 115 V HN 0.541 nan 8.190 nan 0.000 0.481 116 F N 3.339 123.228 119.950 -0.102 0.000 2.631 116 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 116 F C -0.516 175.123 175.800 -0.268 0.000 1.097 116 F CA -0.954 56.904 58.000 -0.237 0.000 0.952 116 F CB 2.033 40.827 39.000 -0.344 0.000 1.307 116 F HN 0.583 nan 8.300 nan 0.000 0.450 117 I N 2.220 122.704 120.570 -0.142 0.000 2.498 117 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 117 I C -1.786 174.121 176.117 -0.350 0.000 1.032 117 I CA -0.760 60.480 61.300 -0.101 0.000 1.073 117 I CB 1.046 39.079 38.000 0.056 0.000 1.251 117 I HN 0.341 nan 8.210 nan 0.000 0.426 118 F N 8.912 128.855 119.950 -0.011 0.000 2.430 118 F HA 0.533 5.060 4.527 -0.000 0.000 0.362 118 F C -2.170 173.477 175.800 -0.256 0.000 1.103 118 F CA -1.961 55.974 58.000 -0.109 0.000 1.045 118 F CB 1.127 40.087 39.000 -0.066 0.000 1.276 118 F HN 0.273 nan 8.300 nan 0.000 0.444 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.691 174.444 177.300 -0.275 0.000 1.246 119 P CA -1.712 61.062 63.100 -0.544 0.000 0.795 119 P CB 0.333 31.482 31.700 -0.919 0.000 1.006 120 P HA 0.088 nan 4.420 nan 0.000 0.267 120 P C 0.207 177.412 177.300 -0.158 0.000 1.205 120 P CA 0.467 63.389 63.100 -0.297 0.000 0.765 120 P CB 0.210 31.600 31.700 -0.517 0.000 0.828 121 S N 1.744 117.381 115.700 -0.105 0.000 2.584 121 S HA 0.045 4.515 4.470 -0.000 0.000 0.273 121 S C 1.237 175.813 174.600 -0.040 0.000 1.311 121 S CA -0.516 57.655 58.200 -0.048 0.000 1.034 121 S CB 0.122 63.296 63.200 -0.043 0.000 0.939 121 S HN 0.402 nan 8.310 nan 0.000 0.513 122 D N 2.685 123.083 120.400 -0.003 0.000 2.170 122 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 122 D C 1.493 177.787 176.300 -0.010 0.000 1.004 122 D CA 1.669 55.674 54.000 0.009 0.000 0.860 122 D CB -0.020 40.795 40.800 0.025 0.000 0.931 122 D HN 0.741 nan 8.370 nan 0.000 0.448 123 E N 0.154 120.344 120.200 -0.018 0.000 2.284 123 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 123 E C 2.137 178.717 176.600 -0.033 0.000 1.008 123 E CA 1.053 57.439 56.400 -0.023 0.000 0.829 123 E CB -0.153 29.531 29.700 -0.027 0.000 0.744 123 E HN 0.580 nan 8.360 nan 0.000 0.491 124 Q N -0.083 119.687 119.800 -0.049 0.000 2.402 124 Q HA 0.079 4.419 4.340 -0.000 0.000 0.231 124 Q C 2.088 178.053 176.000 -0.058 0.000 0.888 124 Q CA -0.002 55.765 55.803 -0.061 0.000 0.938 124 Q CB -0.105 28.581 28.738 -0.087 0.000 1.086 124 Q HN 0.206 nan 8.270 nan 0.000 0.543 125 L N 1.410 122.602 121.223 -0.052 0.000 2.046 125 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 125 L C 2.749 179.619 176.870 0.000 0.000 1.077 125 L CA 1.821 56.645 54.840 -0.026 0.000 0.747 125 L CB -0.304 41.762 42.059 0.010 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 K N -0.223 120.177 120.400 0.000 0.000 2.057 126 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 126 K C 1.962 178.561 176.600 -0.003 0.000 1.049 126 K CA 1.802 58.091 56.287 0.004 0.000 0.931 126 K CB -0.009 32.492 32.500 0.002 0.000 0.714 126 K HN 0.152 nan 8.250 nan 0.000 0.440 127 S N -0.174 115.518 115.700 -0.013 0.000 2.507 127 S HA 0.070 4.540 4.470 -0.000 0.000 0.235 127 S C 1.097 175.687 174.600 -0.016 0.000 0.988 127 S CA 0.658 58.848 58.200 -0.017 0.000 0.944 127 S CB 0.010 63.194 63.200 -0.026 0.000 0.762 127 S HN 0.755 nan 8.310 nan 0.000 0.526 128 G N 1.290 110.082 108.800 -0.014 0.000 2.938 128 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 128 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 128 G C 0.183 175.067 174.900 -0.026 0.000 1.707 128 G CA -0.289 44.805 45.100 -0.010 0.000 1.299 128 G HN 0.815 nan 8.290 nan 0.000 0.515 129 T N 0.811 115.344 114.554 -0.036 0.000 2.666 129 T HA 0.500 4.850 4.350 -0.000 0.000 0.265 129 T C 0.305 174.944 174.700 -0.101 0.000 1.009 129 T CA 1.057 63.122 62.100 -0.059 0.000 1.238 129 T CB 0.600 69.436 68.868 -0.053 0.000 0.969 129 T HN 2.040 nan 8.240 nan 0.000 0.515 130 A N 3.929 126.658 122.820 -0.151 0.000 2.292 130 A HA 0.656 4.976 4.320 -0.000 0.000 0.319 130 A C 0.265 177.667 177.584 -0.305 0.000 1.206 130 A CA -0.873 51.008 52.037 -0.260 0.000 0.835 130 A CB 1.103 19.856 19.000 -0.412 0.000 1.164 130 A HN 0.795 nan 8.150 nan 0.000 0.505 131 S N 0.945 116.477 115.700 -0.279 0.000 2.478 131 S HA 0.469 4.939 4.470 -0.000 0.000 0.312 131 S C -0.595 173.832 174.600 -0.290 0.000 1.094 131 S CA -0.529 57.512 58.200 -0.265 0.000 1.081 131 S CB 1.562 64.660 63.200 -0.170 0.000 1.007 131 S HN 0.913 nan 8.310 nan 0.000 0.475 132 V N 5.444 125.149 119.914 -0.348 0.000 2.350 132 V HA 0.486 4.606 4.120 -0.000 0.000 0.276 132 V C -0.599 175.454 176.094 -0.069 0.000 1.028 132 V CA -0.345 61.789 62.300 -0.278 0.000 0.860 132 V CB 0.871 32.457 31.823 -0.395 0.000 0.990 132 V HN 0.694 nan 8.190 nan 0.000 0.453 133 V N 6.336 126.317 119.914 0.111 0.000 2.481 133 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 133 V C 0.180 176.551 176.094 0.461 0.000 1.042 133 V CA -0.540 61.930 62.300 0.284 0.000 0.928 133 V CB 1.360 33.303 31.823 0.199 0.000 0.986 133 V HN 0.958 nan 8.190 nan 0.000 0.462 134 c N 6.859 125.741 118.600 0.470 0.000 2.301 134 c HA 0.605 5.175 4.570 -0.000 0.000 0.323 134 c C -0.319 173.929 174.090 0.263 0.000 1.265 134 c CA -0.613 55.902 56.329 0.309 0.000 1.503 134 c CB -0.175 42.388 42.510 0.089 0.000 2.195 134 c HN 0.965 nan 8.230 nan 0.000 0.477 135 L N 6.205 127.617 121.223 0.314 0.000 2.282 135 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 135 L C -1.117 175.879 176.870 0.211 0.000 1.033 135 L CA -0.587 54.454 54.840 0.335 0.000 0.807 135 L CB 1.310 43.703 42.059 0.556 0.000 1.209 135 L HN 0.637 nan 8.230 nan 0.000 0.423 136 L N 5.272 126.597 121.223 0.171 0.000 2.321 136 L HA 0.339 4.678 4.340 -0.000 0.000 0.272 136 L C -0.026 177.024 176.870 0.301 0.000 1.050 136 L CA -0.030 54.866 54.840 0.094 0.000 0.893 136 L CB 0.694 42.711 42.059 -0.071 0.000 1.272 136 L HN 0.531 nan 8.230 nan 0.000 0.435 137 N N 1.655 120.512 118.700 0.261 0.000 2.525 137 N HA 0.122 4.862 4.740 -0.000 0.000 0.271 137 N C -0.125 175.558 175.510 0.288 0.000 1.194 137 N CA -0.040 53.181 53.050 0.285 0.000 0.964 137 N CB 0.389 39.062 38.487 0.309 0.000 1.126 137 N HN 0.450 nan 8.380 nan 0.000 0.452 138 N N 1.162 119.975 118.700 0.188 0.000 2.843 138 N HA -0.240 4.500 4.740 -0.000 0.000 0.303 138 N C -1.339 174.259 175.510 0.147 0.000 1.092 138 N CA 0.777 53.882 53.050 0.091 0.000 0.802 138 N CB -1.109 37.420 38.487 0.069 0.000 0.984 138 N HN 0.394 nan 8.380 nan 0.000 0.595 139 F N -0.378 119.615 119.950 0.072 0.000 2.664 139 F HA 0.848 5.375 4.527 -0.000 0.000 0.329 139 F C -0.717 175.237 175.800 0.258 0.000 1.090 139 F CA -1.482 56.542 58.000 0.040 0.000 0.978 139 F CB 1.378 40.226 39.000 -0.253 0.000 1.378 139 F HN 0.082 nan 8.300 nan 0.000 0.495 140 Y N 1.402 121.903 120.300 0.335 0.000 2.521 140 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 140 Y C -2.945 173.263 175.900 0.513 0.000 1.176 140 Y CA -1.939 56.386 58.100 0.375 0.000 1.079 140 Y CB 2.209 40.795 38.460 0.209 0.000 1.341 140 Y HN 0.547 nan 8.280 nan 0.000 0.456 141 P HA 0.071 nan 4.420 nan 0.000 0.288 141 P C 0.119 177.404 177.300 -0.025 0.000 1.291 141 P CA 0.066 62.781 63.100 -0.642 0.000 0.766 141 P CB 0.896 32.327 31.700 -0.447 0.000 1.242 142 R N -0.034 120.302 120.500 -0.273 0.000 2.276 142 R HA -0.041 4.299 4.340 -0.000 0.000 0.203 142 R C 0.634 176.958 176.300 0.040 0.000 1.017 142 R CA 0.347 56.260 56.100 -0.313 0.000 1.010 142 R CB -0.193 29.675 30.300 -0.721 0.000 0.900 142 R HN 0.558 nan 8.270 nan 0.000 0.469 143 E N 0.777 121.007 120.200 0.050 0.000 2.292 143 E HA 0.270 4.620 4.350 -0.000 0.000 0.265 143 E C -1.238 175.447 176.600 0.142 0.000 1.093 143 E CA -0.054 56.376 56.400 0.049 0.000 0.922 143 E CB 0.937 30.621 29.700 -0.026 0.000 1.001 143 E HN 0.203 nan 8.360 nan 0.000 0.444 144 A N 3.520 126.366 122.820 0.043 0.000 2.488 144 A HA 0.455 4.775 4.320 -0.000 0.000 0.295 144 A C -1.204 176.333 177.584 -0.077 0.000 1.045 144 A CA -1.045 50.953 52.037 -0.066 0.000 0.703 144 A CB 1.765 20.572 19.000 -0.321 0.000 1.271 144 A HN 0.501 nan 8.150 nan 0.000 0.400 145 K N 1.277 121.621 120.400 -0.094 0.000 2.182 145 K HA 0.707 5.027 4.320 -0.000 0.000 0.262 145 K C -1.431 175.090 176.600 -0.132 0.000 0.957 145 K CA -0.291 55.944 56.287 -0.087 0.000 0.842 145 K CB 1.593 34.051 32.500 -0.071 0.000 1.099 145 K HN 0.527 nan 8.250 nan 0.000 0.438 146 V N 5.018 124.851 119.914 -0.134 0.000 2.443 146 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 146 V C -0.828 175.124 176.094 -0.237 0.000 1.021 146 V CA -0.767 61.399 62.300 -0.224 0.000 0.848 146 V CB 1.390 33.073 31.823 -0.233 0.000 0.998 146 V HN 0.758 nan 8.190 nan 0.000 0.424 147 Q N 2.950 122.586 119.800 -0.274 0.000 2.337 147 Q HA 0.469 4.809 4.340 -0.000 0.000 0.266 147 Q C -1.501 174.341 176.000 -0.263 0.000 1.023 147 Q CA -0.530 55.164 55.803 -0.181 0.000 0.829 147 Q CB 2.861 31.554 28.738 -0.075 0.000 1.306 147 Q HN 0.722 nan 8.270 nan 0.000 0.449 148 W N 2.314 123.637 121.300 0.040 0.000 2.338 148 W HA 0.333 4.993 4.660 -0.000 0.000 0.307 148 W C 0.082 176.632 176.519 0.052 0.000 1.167 148 W CA -0.558 56.826 57.345 0.066 0.000 1.208 148 W CB 1.051 30.563 29.460 0.086 0.000 1.228 148 W HN 0.046 nan 8.180 nan 0.000 0.499 149 K N 3.974 124.586 120.400 0.353 0.000 2.527 149 K HA 0.299 4.619 4.320 -0.000 0.000 0.240 149 K C -1.041 175.653 176.600 0.157 0.000 0.989 149 K CA -0.773 55.623 56.287 0.182 0.000 0.985 149 K CB 1.314 33.865 32.500 0.086 0.000 1.221 149 K HN 0.216 nan 8.250 nan 0.000 0.458 150 V N 4.385 124.332 119.914 0.056 0.000 2.389 150 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 150 V C 0.704 176.601 176.094 -0.329 0.000 1.049 150 V CA 0.211 62.384 62.300 -0.211 0.000 0.932 150 V CB 0.571 32.254 31.823 -0.233 0.000 1.011 150 V HN 0.775 nan 8.190 nan 0.000 0.475 151 D N 3.053 123.255 120.400 -0.330 0.000 4.365 151 D HA -0.282 4.358 4.640 -0.000 0.000 0.211 151 D C 1.202 177.428 176.300 -0.123 0.000 1.059 151 D CA 2.334 56.198 54.000 -0.226 0.000 2.239 151 D CB -0.605 40.051 40.800 -0.240 0.000 1.164 151 D HN 0.704 nan 8.370 nan 0.000 0.406 152 N N -0.191 118.441 118.700 -0.112 0.000 1.958 152 N HA 0.262 5.002 4.740 -0.000 0.000 0.223 152 N C -0.926 174.558 175.510 -0.043 0.000 1.395 152 N CA 0.659 53.675 53.050 -0.057 0.000 0.737 152 N CB 0.661 39.120 38.487 -0.046 0.000 1.155 152 N HN 0.318 nan 8.380 nan 0.000 0.529 153 A N 1.406 124.185 122.820 -0.068 0.000 2.331 153 A HA 0.456 4.776 4.320 -0.000 0.000 0.283 153 A C -0.275 177.321 177.584 0.020 0.000 1.142 153 A CA -0.310 51.704 52.037 -0.040 0.000 0.812 153 A CB 0.647 19.594 19.000 -0.087 0.000 1.074 153 A HN 0.288 nan 8.150 nan 0.000 0.497 154 L N 2.890 124.137 121.223 0.039 0.000 2.282 154 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 154 L C -0.073 176.857 176.870 0.099 0.000 1.075 154 L CA 0.013 54.901 54.840 0.080 0.000 0.839 154 L CB 0.599 42.691 42.059 0.055 0.000 1.219 154 L HN 0.633 nan 8.230 nan 0.000 0.434 155 Q N 3.313 123.207 119.800 0.157 0.000 2.409 155 Q HA 0.103 4.443 4.340 -0.000 0.000 0.240 155 Q C 0.460 176.547 176.000 0.145 0.000 1.226 155 Q CA 0.172 56.057 55.803 0.138 0.000 0.895 155 Q CB 0.046 28.866 28.738 0.137 0.000 1.491 155 Q HN 0.721 nan 8.270 nan 0.000 0.509 156 S N 0.278 116.037 115.700 0.098 0.000 3.697 156 S HA 0.490 4.960 4.470 -0.000 0.000 0.207 156 S C 0.947 175.590 174.600 0.073 0.000 1.459 156 S CA -0.007 58.246 58.200 0.088 0.000 1.122 156 S CB 0.279 63.517 63.200 0.063 0.000 1.311 156 S HN 0.660 nan 8.310 nan 0.000 0.487 157 G N 1.952 110.800 108.800 0.079 0.000 4.264 157 G HA2 0.013 3.973 3.960 -0.000 0.000 0.204 157 G HA3 0.013 3.973 3.960 -0.000 0.000 0.204 157 G C 0.151 175.073 174.900 0.037 0.000 1.003 157 G CA -0.782 44.350 45.100 0.054 0.000 0.998 157 G HN 0.500 nan 8.290 nan 0.000 0.361 158 N N 1.338 120.044 118.700 0.010 0.000 2.683 158 N HA 0.438 5.178 4.740 -0.000 0.000 0.256 158 N C -0.346 175.110 175.510 -0.089 0.000 1.270 158 N CA 0.601 53.625 53.050 -0.044 0.000 0.954 158 N CB 0.539 38.981 38.487 -0.075 0.000 1.289 158 N HN 0.254 nan 8.380 nan 0.000 0.508 159 S N -0.237 115.471 115.700 0.014 0.000 2.556 159 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 159 S C -1.556 173.123 174.600 0.131 0.000 1.135 159 S CA -0.698 57.558 58.200 0.094 0.000 0.858 159 S CB 1.337 64.743 63.200 0.343 0.000 1.114 159 S HN 0.144 nan 8.310 nan 0.000 0.468 160 Q N 1.055 120.944 119.800 0.149 0.000 2.501 160 Q HA 0.498 4.838 4.340 -0.000 0.000 0.288 160 Q C -1.564 174.517 176.000 0.135 0.000 1.051 160 Q CA -0.900 54.972 55.803 0.115 0.000 0.788 160 Q CB 2.465 31.245 28.738 0.070 0.000 1.469 160 Q HN 0.674 nan 8.270 nan 0.000 0.416 161 E N 0.535 120.796 120.200 0.102 0.000 2.222 161 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 161 E C -1.439 175.211 176.600 0.083 0.000 0.884 161 E CA -0.472 55.987 56.400 0.099 0.000 0.764 161 E CB 2.328 32.078 29.700 0.084 0.000 1.169 161 E HN 0.234 nan 8.360 nan 0.000 0.413 162 S N 2.376 118.131 115.700 0.092 0.000 2.707 162 S HA 0.379 4.849 4.470 -0.000 0.000 0.312 162 S C -0.992 173.666 174.600 0.096 0.000 1.116 162 S CA -0.573 57.675 58.200 0.080 0.000 1.078 162 S CB 0.623 63.866 63.200 0.071 0.000 0.997 162 S HN 0.257 nan 8.310 nan 0.000 0.477 163 V N 5.123 125.090 119.914 0.089 0.000 2.435 163 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 163 V C 0.944 177.100 176.094 0.103 0.000 1.030 163 V CA -0.713 61.649 62.300 0.103 0.000 0.881 163 V CB 1.597 33.464 31.823 0.073 0.000 0.983 163 V HN 0.961 nan 8.190 nan 0.000 0.445 164 T N 1.364 115.991 114.554 0.122 0.000 2.770 164 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 164 T C -0.033 174.774 174.700 0.180 0.000 0.981 164 T CA -0.403 61.764 62.100 0.113 0.000 0.955 164 T CB 1.551 70.465 68.868 0.076 0.000 1.060 164 T HN 0.695 nan 8.240 nan 0.000 0.531 165 E N -0.512 119.759 120.200 0.118 0.000 2.322 165 E HA 0.251 4.601 4.350 -0.000 0.000 0.257 165 E C -0.085 176.501 176.600 -0.023 0.000 1.155 165 E CA -0.631 55.844 56.400 0.126 0.000 0.936 165 E CB 0.796 30.537 29.700 0.070 0.000 1.130 165 E HN 0.657 nan 8.360 nan 0.000 0.465 166 Q N 0.806 120.511 119.800 -0.158 0.000 2.364 166 Q HA 0.014 4.354 4.340 -0.000 0.000 0.267 166 Q C -1.005 174.862 176.000 -0.222 0.000 0.999 166 Q CA 0.060 55.599 55.803 -0.439 0.000 0.886 166 Q CB 0.694 29.201 28.738 -0.386 0.000 1.243 166 Q HN 0.389 nan 8.270 nan 0.000 0.415 167 D N 0.699 120.957 120.400 -0.237 0.000 2.280 167 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 167 D C -0.001 176.229 176.300 -0.116 0.000 1.129 167 D CA -0.039 53.880 54.000 -0.135 0.000 0.848 167 D CB 1.332 42.058 40.800 -0.122 0.000 1.107 167 D HN 0.433 nan 8.370 nan 0.000 0.471 168 S N 2.968 118.624 115.700 -0.072 0.000 2.507 168 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 168 S C 1.533 176.103 174.600 -0.050 0.000 0.988 168 S CA 0.632 58.799 58.200 -0.054 0.000 0.944 168 S CB 0.154 63.338 63.200 -0.026 0.000 0.762 168 S HN 0.516 nan 8.310 nan 0.000 0.526 169 K N 1.269 121.639 120.400 -0.050 0.000 2.167 169 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 169 K C 0.705 177.276 176.600 -0.049 0.000 1.052 169 K CA 1.402 57.666 56.287 -0.039 0.000 0.956 169 K CB 0.068 32.552 32.500 -0.028 0.000 0.735 169 K HN 0.428 nan 8.250 nan 0.000 0.451 170 D N -2.553 117.804 120.400 -0.072 0.000 2.530 170 D HA 0.033 4.673 4.640 -0.000 0.000 0.290 170 D C -0.422 175.796 176.300 -0.138 0.000 1.398 170 D CA -0.180 53.770 54.000 -0.083 0.000 0.848 170 D CB 0.098 40.866 40.800 -0.054 0.000 1.279 170 D HN -0.131 nan 8.370 nan 0.000 0.483 171 S N -0.366 115.232 115.700 -0.171 0.000 3.635 171 S HA -0.153 4.317 4.470 -0.000 0.000 0.328 171 S C 0.524 174.925 174.600 -0.332 0.000 1.135 171 S CA 1.146 59.190 58.200 -0.260 0.000 0.942 171 S CB -2.519 60.510 63.200 -0.286 0.000 0.930 171 S HN 0.867 nan 8.310 nan 0.000 0.512 172 T N -1.534 112.855 114.554 -0.276 0.000 2.937 172 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 172 T C -0.272 174.156 174.700 -0.453 0.000 1.012 172 T CA -0.699 61.251 62.100 -0.251 0.000 0.997 172 T CB 1.154 69.959 68.868 -0.106 0.000 1.136 172 T HN 0.172 nan 8.240 nan 0.000 0.551 173 Y N -0.986 119.109 120.300 -0.343 0.000 2.659 173 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 173 Y C 0.413 175.996 175.900 -0.527 0.000 1.064 173 Y CA -0.930 56.906 58.100 -0.441 0.000 1.141 173 Y CB 2.461 40.544 38.460 -0.628 0.000 1.316 173 Y HN 0.785 nan 8.280 nan 0.000 0.509 174 S N 0.973 116.626 115.700 -0.077 0.000 2.556 174 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 174 S C -2.213 172.523 174.600 0.227 0.000 1.135 174 S CA -0.570 57.697 58.200 0.112 0.000 0.858 174 S CB 2.234 65.506 63.200 0.120 0.000 1.114 174 S HN 0.463 nan 8.310 nan 0.000 0.468 175 L N 1.274 122.705 121.223 0.347 0.000 2.434 175 L HA 0.858 5.198 4.340 -0.000 0.000 0.260 175 L C -1.323 175.669 176.870 0.203 0.000 0.983 175 L CA -0.044 54.955 54.840 0.266 0.000 0.820 175 L CB 1.984 44.237 42.059 0.322 0.000 1.361 175 L HN 0.612 nan 8.230 nan 0.000 0.410 176 S N 1.916 117.714 115.700 0.163 0.000 2.557 176 S HA 0.729 5.199 4.470 -0.000 0.000 0.291 176 S C -1.183 173.516 174.600 0.166 0.000 1.116 176 S CA -0.487 57.814 58.200 0.167 0.000 0.992 176 S CB 1.634 64.923 63.200 0.148 0.000 1.028 176 S HN 0.685 nan 8.310 nan 0.000 0.484 177 S N 2.162 117.992 115.700 0.218 0.000 2.519 177 S HA 0.683 5.153 4.470 -0.000 0.000 0.309 177 S C -0.859 174.007 174.600 0.442 0.000 1.100 177 S CA -0.500 57.884 58.200 0.307 0.000 1.059 177 S CB 0.726 64.097 63.200 0.285 0.000 1.008 177 S HN 0.672 nan 8.310 nan 0.000 0.478 178 T N 4.617 119.347 114.554 0.293 0.000 2.786 178 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 178 T C -0.748 173.906 174.700 -0.077 0.000 0.992 178 T CA -0.536 61.639 62.100 0.124 0.000 0.954 178 T CB 1.072 69.960 68.868 0.034 0.000 0.934 178 T HN 0.416 nan 8.240 nan 0.000 0.440 179 L N 3.938 124.902 121.223 -0.431 0.000 2.268 179 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 179 L C 0.106 176.735 176.870 -0.401 0.000 1.064 179 L CA 0.160 54.582 54.840 -0.696 0.000 0.824 179 L CB 0.484 41.687 42.059 -1.428 0.000 1.202 179 L HN 0.653 nan 8.230 nan 0.000 0.433 180 T N 6.750 121.157 114.554 -0.246 0.000 2.794 180 T HA 0.445 4.795 4.350 -0.000 0.000 0.304 180 T C 0.028 174.647 174.700 -0.136 0.000 0.973 180 T CA -0.114 61.883 62.100 -0.171 0.000 0.972 180 T CB -0.156 68.650 68.868 -0.104 0.000 0.952 180 T HN 0.367 nan 8.240 nan 0.000 0.509 181 L N 1.740 122.875 121.223 -0.147 0.000 2.319 181 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 181 L C 0.566 177.413 176.870 -0.038 0.000 1.011 181 L CA -0.946 53.857 54.840 -0.062 0.000 0.818 181 L CB 2.052 44.110 42.059 -0.002 0.000 1.316 181 L HN 0.442 nan 8.230 nan 0.000 0.432 182 S N 1.011 116.720 115.700 0.015 0.000 2.537 182 S HA 0.116 4.586 4.470 -0.000 0.000 0.275 182 S C 0.997 175.640 174.600 0.071 0.000 1.272 182 S CA -0.807 57.407 58.200 0.022 0.000 1.050 182 S CB 0.949 64.163 63.200 0.024 0.000 0.961 182 S HN 0.689 nan 8.310 nan 0.000 0.496 183 K N 4.360 124.801 120.400 0.069 0.000 2.108 183 K HA -0.281 4.039 4.320 -0.000 0.000 0.219 183 K C 1.783 178.466 176.600 0.138 0.000 1.054 183 K CA 2.396 58.760 56.287 0.128 0.000 0.945 183 K CB -1.758 30.790 32.500 0.081 0.000 0.728 183 K HN 0.613 nan 8.250 nan 0.000 0.462 184 A N 2.446 125.311 122.820 0.075 0.000 1.842 184 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 184 A C 2.039 179.642 177.584 0.031 0.000 1.206 184 A CA 2.292 54.351 52.037 0.037 0.000 0.630 184 A CB -0.835 18.178 19.000 0.022 0.000 0.839 184 A HN 0.553 nan 8.150 nan 0.000 0.447 185 D N -1.532 118.914 120.400 0.077 0.000 2.133 185 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 185 D C 1.757 178.187 176.300 0.216 0.000 1.001 185 D CA 2.082 56.159 54.000 0.128 0.000 0.844 185 D CB -0.630 40.279 40.800 0.181 0.000 0.944 185 D HN 0.652 nan 8.370 nan 0.000 0.447 186 Y N 1.669 122.054 120.300 0.142 0.000 2.145 186 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 186 Y C 2.304 178.329 175.900 0.209 0.000 1.145 186 Y CA 1.950 60.186 58.100 0.225 0.000 1.148 186 Y CB -0.368 38.103 38.460 0.020 0.000 0.981 186 Y HN -0.048 nan 8.280 nan 0.000 0.507 187 E N 0.388 120.529 120.200 -0.098 0.000 2.160 187 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 187 E C 1.898 178.347 176.600 -0.251 0.000 0.991 187 E CA 1.495 57.766 56.400 -0.215 0.000 0.810 187 E CB -0.098 29.575 29.700 -0.046 0.000 0.742 187 E HN 0.559 nan 8.360 nan 0.000 0.466 188 K N -0.389 119.817 120.400 -0.322 0.000 2.280 188 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 188 K C 0.270 176.510 176.600 -0.600 0.000 1.047 188 K CA 0.713 56.698 56.287 -0.504 0.000 0.942 188 K CB -0.040 32.047 32.500 -0.689 0.000 0.739 188 K HN 0.289 nan 8.250 nan 0.000 0.457 189 H N -0.622 118.387 119.070 -0.101 0.000 2.637 189 H HA 0.156 4.712 4.556 -0.000 0.000 0.363 189 H C 0.340 175.524 175.328 -0.241 0.000 1.131 189 H CA -0.579 55.352 56.048 -0.196 0.000 1.183 189 H CB 2.175 31.744 29.762 -0.323 0.000 1.637 189 H HN -0.135 nan 8.280 nan 0.000 0.531 190 K N 2.002 122.319 120.400 -0.139 0.000 2.005 190 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 190 K C 0.487 176.895 176.600 -0.320 0.000 1.044 190 K CA 0.760 56.925 56.287 -0.203 0.000 0.942 190 K CB 0.249 32.650 32.500 -0.166 0.000 0.727 190 K HN 0.382 nan 8.250 nan 0.000 0.439 191 V N 0.069 119.791 119.914 -0.320 0.000 2.509 191 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 191 V C -1.089 174.796 176.094 -0.349 0.000 1.047 191 V CA -0.833 61.276 62.300 -0.318 0.000 0.952 191 V CB 0.633 32.348 31.823 -0.181 0.000 0.988 191 V HN 0.095 nan 8.190 nan 0.000 0.469 192 Y N 2.627 122.978 120.300 0.085 0.000 2.338 192 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 192 Y C 0.349 176.490 175.900 0.402 0.000 0.968 192 Y CA -0.233 58.082 58.100 0.358 0.000 1.123 192 Y CB 2.157 41.023 38.460 0.676 0.000 1.165 192 Y HN 1.071 nan 8.280 nan 0.000 0.452 193 A N 2.028 125.103 122.820 0.425 0.000 2.350 193 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 193 A C -1.285 176.454 177.584 0.258 0.000 1.118 193 A CA -0.684 51.529 52.037 0.293 0.000 0.783 193 A CB 1.018 20.097 19.000 0.132 0.000 1.236 193 A HN 0.860 nan 8.150 nan 0.000 0.457 194 c N 2.088 120.695 118.600 0.011 0.000 2.322 194 c HA 0.660 5.230 4.570 -0.000 0.000 0.324 194 c C -0.277 173.649 174.090 -0.274 0.000 1.249 194 c CA -0.390 55.691 56.329 -0.415 0.000 1.453 194 c CB -0.236 41.934 42.510 -0.566 0.000 2.145 194 c HN 0.918 nan 8.230 nan 0.000 0.466 195 E N 4.276 124.311 120.200 -0.276 0.000 2.081 195 E HA 0.502 4.852 4.350 -0.000 0.000 0.276 195 E C -0.251 176.226 176.600 -0.205 0.000 0.950 195 E CA -0.339 55.951 56.400 -0.184 0.000 0.776 195 E CB 1.319 30.947 29.700 -0.119 0.000 1.094 195 E HN 0.775 nan 8.360 nan 0.000 0.402 196 V N 1.879 121.681 119.914 -0.185 0.000 2.481 196 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 196 V C -0.330 175.683 176.094 -0.135 0.000 1.042 196 V CA -0.333 61.855 62.300 -0.187 0.000 0.928 196 V CB 1.718 33.411 31.823 -0.218 0.000 0.986 196 V HN 0.549 nan 8.190 nan 0.000 0.462 197 T N 5.367 119.848 114.554 -0.121 0.000 2.890 197 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 197 T C -0.834 173.842 174.700 -0.040 0.000 0.993 197 T CA -0.187 61.866 62.100 -0.078 0.000 0.979 197 T CB 0.336 69.160 68.868 -0.075 0.000 0.967 197 T HN 1.034 nan 8.240 nan 0.000 0.441 198 H N 1.996 120.979 119.070 -0.145 0.000 2.928 198 H HA 0.303 4.859 4.556 -0.000 0.000 0.371 198 H C 0.572 175.851 175.328 -0.081 0.000 1.186 198 H CA -0.632 55.329 56.048 -0.145 0.000 1.134 198 H CB 2.156 31.795 29.762 -0.206 0.000 1.824 198 H HN 0.557 nan 8.280 nan 0.000 0.554 199 Q N 2.258 121.527 119.800 -0.885 0.000 2.112 199 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 199 Q C 1.190 176.980 176.000 -0.349 0.000 0.987 199 Q CA 2.021 57.487 55.803 -0.562 0.000 0.858 199 Q CB -0.377 28.040 28.738 -0.536 0.000 0.905 199 Q HN 0.861 nan 8.270 nan 0.000 0.420 200 G N 0.408 109.014 108.800 -0.323 0.000 3.181 200 G HA2 0.169 4.129 3.960 -0.000 0.000 0.219 200 G HA3 0.169 4.129 3.960 -0.000 0.000 0.219 200 G C -0.125 174.810 174.900 0.059 0.000 1.182 200 G CA -0.263 44.849 45.100 0.021 0.000 0.791 200 G HN 0.192 nan 8.290 nan 0.000 0.537 201 L N 1.811 123.040 121.223 0.011 0.000 2.337 201 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 201 L C 1.571 178.424 176.870 -0.027 0.000 1.018 201 L CA -0.281 54.566 54.840 0.011 0.000 0.876 201 L CB 1.170 43.246 42.059 0.029 0.000 1.236 201 L HN 0.128 nan 8.230 nan 0.000 0.436 202 S N 1.027 116.713 115.700 -0.023 0.000 2.343 202 S HA -0.065 4.405 4.470 -0.000 0.000 0.219 202 S C 1.040 175.622 174.600 -0.030 0.000 1.033 202 S CA 0.864 59.048 58.200 -0.028 0.000 1.014 202 S CB -0.322 62.866 63.200 -0.019 0.000 0.915 202 S HN 0.548 nan 8.310 nan 0.000 0.435 203 S N 3.935 119.618 115.700 -0.027 0.000 2.410 203 S HA 0.397 4.867 4.470 -0.000 0.000 0.304 203 S C -2.721 171.856 174.600 -0.038 0.000 1.095 203 S CA -1.993 56.188 58.200 -0.030 0.000 1.089 203 S CB 0.378 63.563 63.200 -0.026 0.000 0.968 203 S HN 0.262 nan 8.310 nan 0.000 0.480 204 P HA -0.015 nan 4.420 nan 0.000 0.257 204 P C -0.357 176.906 177.300 -0.062 0.000 1.189 204 P CA 0.006 63.072 63.100 -0.057 0.000 0.780 204 P CB 0.135 31.800 31.700 -0.058 0.000 0.772 205 V N 4.022 123.891 119.914 -0.074 0.000 2.686 205 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 205 V C 1.215 177.254 176.094 -0.092 0.000 1.055 205 V CA 0.337 62.589 62.300 -0.080 0.000 1.050 205 V CB 1.167 32.933 31.823 -0.094 0.000 0.984 205 V HN 0.611 nan 8.190 nan 0.000 0.482 206 T N 3.591 118.101 114.554 -0.073 0.000 2.912 206 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 206 T C -0.770 173.899 174.700 -0.052 0.000 1.030 206 T CA -0.762 61.298 62.100 -0.066 0.000 1.020 206 T CB 1.346 70.191 68.868 -0.038 0.000 1.056 206 T HN 0.592 nan 8.240 nan 0.000 0.480 207 K N 2.100 122.477 120.400 -0.038 0.000 2.613 207 K HA 0.612 4.932 4.320 -0.000 0.000 0.248 207 K C -1.225 175.438 176.600 0.105 0.000 0.959 207 K CA -0.406 55.884 56.287 0.004 0.000 0.855 207 K CB 1.568 34.041 32.500 -0.045 0.000 1.143 207 K HN 0.558 nan 8.250 nan 0.000 0.437 208 S N 3.355 119.143 115.700 0.147 0.000 2.599 208 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 208 S C -1.444 173.350 174.600 0.323 0.000 1.105 208 S CA -0.677 57.677 58.200 0.257 0.000 0.899 208 S CB 0.401 63.697 63.200 0.161 0.000 1.100 208 S HN 0.407 nan 8.310 nan 0.000 0.482 209 F N 1.242 121.289 119.950 0.161 0.000 2.664 209 F HA 0.776 5.303 4.527 -0.000 0.000 0.329 209 F C -1.260 174.633 175.800 0.155 0.000 1.090 209 F CA -1.354 56.734 58.000 0.146 0.000 0.978 209 F CB 0.497 39.596 39.000 0.166 0.000 1.378 209 F HN 0.472 nan 8.300 nan 0.000 0.495 210 N N 1.263 119.750 118.700 -0.354 0.000 2.408 210 N HA 0.383 5.123 4.740 -0.000 0.000 0.280 210 N C -1.005 174.172 175.510 -0.556 0.000 1.002 210 N CA -0.821 51.967 53.050 -0.436 0.000 0.907 210 N CB 1.593 40.005 38.487 -0.125 0.000 1.161 210 N HN 0.655 nan 8.380 nan 0.000 0.488 211 R N 1.207 121.340 120.500 -0.611 0.000 2.694 211 R HA 0.520 4.860 4.340 -0.000 0.000 0.268 211 R C 0.075 176.391 176.300 0.025 0.000 1.061 211 R CA 0.061 56.059 56.100 -0.169 0.000 1.133 211 R CB 0.196 30.386 30.300 -0.183 0.000 1.020 211 R HN 0.759 nan 8.270 nan 0.000 0.475 212 G N 1.027 109.934 108.800 0.179 0.000 2.645 212 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 212 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 212 G C -1.764 173.224 174.900 0.147 0.000 1.415 212 G CA -0.483 44.693 45.100 0.126 0.000 0.785 212 G HN 0.584 nan 8.290 nan 0.000 0.483 213 E N -2.051 118.210 120.200 0.102 0.000 2.407 213 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 213 E C -0.913 175.727 176.600 0.067 0.000 1.012 213 E CA -0.722 55.734 56.400 0.093 0.000 0.800 213 E CB 2.214 31.960 29.700 0.077 0.000 1.276 213 E HN 1.277 nan 8.360 nan 0.000 0.452 214 C N 0.000 119.335 119.300 0.059 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.044 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568