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 2c4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIKNVICDI DGVLMHDNVA VPGAAEFLHG IMDKGLPLVL LTNYPSQTGQ DATA SEQUENCE DLANRFATAG VDVPDSVFYT SAMATADFLR RQEGKKAYVV GEGALIHELY DATA SEQUENCE KAGFTITDVN PDFVIVGETR SYNWDMMHKA AYFVANGARF IATNPDTHGR DATA SEQUENCE GFYPACGALC AGIEKISGRK PFYVGKPSPW IIRAALNKMQ AHSEETVIVG DATA SEQUENCE DNLRTDILAG FQAGLETILV LSGVSSLDDI DSMPFRPSWI YPSVAEIDVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 T N 0.320 114.901 114.554 0.045 0.000 2.852 2 T HA 0.615 4.982 4.350 0.029 0.000 0.281 2 T C -0.322 174.415 174.700 0.062 0.000 0.993 2 T CA -0.583 61.553 62.100 0.060 0.000 0.933 2 T CB 0.356 69.250 68.868 0.044 0.000 1.187 2 T HN 0.399 nan 8.240 nan 0.000 0.559 3 I N 2.515 123.126 120.570 0.068 0.000 2.581 3 I HA 0.143 4.330 4.170 0.029 0.000 0.285 3 I C 1.123 177.251 176.117 0.018 0.000 1.129 3 I CA 0.361 61.693 61.300 0.053 0.000 1.397 3 I CB 0.601 38.632 38.000 0.051 0.000 1.399 3 I HN 0.717 nan 8.210 nan 0.000 0.537 4 K N 4.322 124.729 120.400 0.011 0.000 2.450 4 K HA 0.271 4.608 4.320 0.029 0.000 0.206 4 K C -0.138 176.445 176.600 -0.028 0.000 1.148 4 K CA -0.042 56.239 56.287 -0.009 0.000 1.014 4 K CB 0.571 33.071 32.500 -0.001 0.000 0.966 4 K HN 0.571 nan 8.250 nan 0.000 0.566 5 N N 0.636 119.322 118.700 -0.023 0.000 2.284 5 N HA 0.358 5.115 4.740 0.029 0.000 0.289 5 N C -1.429 174.062 175.510 -0.032 0.000 1.179 5 N CA -0.540 52.484 53.050 -0.043 0.000 0.774 5 N CB 3.006 41.463 38.487 -0.051 0.000 1.548 5 N HN -0.290 nan 8.380 nan 0.000 0.473 6 V N 1.648 121.532 119.914 -0.051 0.000 2.623 6 V HA 0.497 4.635 4.120 0.029 0.000 0.304 6 V C -0.391 175.686 176.094 -0.027 0.000 1.054 6 V CA -0.622 61.661 62.300 -0.028 0.000 0.882 6 V CB 2.105 33.893 31.823 -0.058 0.000 1.002 6 V HN 0.548 nan 8.190 nan 0.000 0.424 7 I N 4.062 124.640 120.570 0.013 0.000 2.362 7 I HA 0.475 4.663 4.170 0.029 0.000 0.289 7 I C -0.500 175.658 176.117 0.067 0.000 0.994 7 I CA -0.265 61.046 61.300 0.018 0.000 1.158 7 I CB 1.526 39.539 38.000 0.021 0.000 1.315 7 I HN 0.645 nan 8.210 nan 0.000 0.451 8 C N 5.917 125.261 119.300 0.072 0.000 2.340 8 C HA 0.387 4.864 4.460 0.029 0.000 0.323 8 C C -0.033 175.031 174.990 0.123 0.000 1.260 8 C CA -0.590 58.505 59.018 0.128 0.000 1.464 8 C CB 0.799 28.657 27.740 0.197 0.000 2.156 8 C HN 0.825 nan 8.230 nan 0.000 0.476 9 D N 3.220 123.693 120.400 0.121 0.000 2.382 9 D HA 0.184 4.841 4.640 0.029 0.000 0.240 9 D C 0.887 177.277 176.300 0.149 0.000 1.146 9 D CA 0.119 54.194 54.000 0.124 0.000 0.897 9 D CB 0.692 41.553 40.800 0.101 0.000 1.197 9 D HN 0.560 nan 8.370 nan 0.000 0.432 10 I N 0.555 121.234 120.570 0.182 0.000 2.594 10 I HA -0.005 4.182 4.170 0.029 0.000 0.237 10 I C 0.459 176.650 176.117 0.124 0.000 1.071 10 I CA 0.113 61.554 61.300 0.235 0.000 1.427 10 I CB -0.127 38.083 38.000 0.350 0.000 1.218 10 I HN 0.364 nan 8.210 nan 0.000 0.444 11 D N 1.674 122.141 120.400 0.112 0.000 2.417 11 D HA 0.166 4.823 4.640 0.029 0.000 0.250 11 D C 0.908 177.222 176.300 0.023 0.000 1.166 11 D CA 1.244 55.273 54.000 0.049 0.000 0.881 11 D CB 1.082 41.925 40.800 0.072 0.000 1.164 11 D HN 0.607 nan 8.370 nan 0.000 0.467 12 G N 1.242 110.012 108.800 -0.050 0.000 2.179 12 G HA2 -0.292 3.685 3.960 0.029 0.000 0.260 12 G HA3 -0.292 3.685 3.960 0.029 0.000 0.260 12 G C 0.804 175.651 174.900 -0.089 0.000 0.977 12 G CA 0.368 45.459 45.100 -0.015 0.000 0.641 12 G HN 0.472 nan 8.290 nan 0.000 0.533 13 V N -0.704 119.135 119.914 -0.124 0.000 3.161 13 V HA 0.368 4.505 4.120 0.029 0.000 0.221 13 V C 2.242 178.249 176.094 -0.145 0.000 1.296 13 V CA 1.292 63.533 62.300 -0.099 0.000 1.306 13 V CB 0.036 31.852 31.823 -0.012 0.000 1.171 13 V HN 0.210 nan 8.190 nan 0.000 0.513 14 L N -0.768 120.394 121.223 -0.101 0.000 2.500 14 L HA 0.349 4.706 4.340 0.029 0.000 0.219 14 L C 0.315 177.024 176.870 -0.268 0.000 1.057 14 L CA 0.607 55.385 54.840 -0.104 0.000 0.854 14 L CB 0.346 42.462 42.059 0.096 0.000 1.078 14 L HN 0.244 nan 8.230 nan 0.000 0.480 15 M N -0.822 118.607 119.600 -0.285 0.000 2.464 15 M HA 0.327 4.824 4.480 0.029 0.000 0.308 15 M C -1.175 174.916 176.300 -0.347 0.000 1.127 15 M CA -0.283 54.824 55.300 -0.322 0.000 0.913 15 M CB 1.535 33.966 32.600 -0.281 0.000 1.689 15 M HN -0.010 nan 8.290 nan 0.000 0.445 16 H N 0.983 119.996 119.070 -0.094 0.000 2.661 16 H HA 0.320 4.892 4.556 0.028 0.000 0.290 16 H C -0.100 175.176 175.328 -0.086 0.000 1.082 16 H CA -0.098 55.903 56.048 -0.078 0.000 1.234 16 H CB 0.849 30.571 29.762 -0.067 0.000 1.387 16 H HN 0.800 nan 8.280 nan 0.000 0.476 17 D N 1.606 122.021 120.400 0.024 0.000 4.072 17 D HA -0.331 4.326 4.640 0.029 0.000 0.146 17 D C 0.626 176.895 176.300 -0.052 0.000 0.777 17 D CA 1.948 55.929 54.000 -0.032 0.000 1.099 17 D CB -0.341 40.437 40.800 -0.037 0.000 0.497 17 D HN 0.558 nan 8.370 nan 0.000 0.483 18 N N -0.363 118.309 118.700 -0.047 0.000 2.268 18 N HA 0.178 4.935 4.740 0.029 0.000 0.204 18 N C -0.962 174.509 175.510 -0.065 0.000 1.124 18 N CA 0.201 53.218 53.050 -0.055 0.000 0.838 18 N CB 1.073 39.537 38.487 -0.038 0.000 0.994 18 N HN 0.069 nan 8.380 nan 0.000 0.489 19 V N 0.919 120.797 119.914 -0.059 0.000 2.495 19 V HA 0.591 4.728 4.120 0.029 0.000 0.298 19 V C 0.214 176.249 176.094 -0.098 0.000 1.031 19 V CA -1.394 60.874 62.300 -0.054 0.000 0.871 19 V CB 1.486 33.304 31.823 -0.007 0.000 0.988 19 V HN 0.130 nan 8.190 nan 0.000 0.432 20 A N 4.503 127.247 122.820 -0.127 0.000 2.407 20 A HA 0.580 4.917 4.320 0.029 0.000 0.248 20 A C -0.034 177.480 177.584 -0.118 0.000 1.082 20 A CA -0.215 51.715 52.037 -0.178 0.000 0.785 20 A CB 0.466 19.369 19.000 -0.162 0.000 1.020 20 A HN 0.696 nan 8.150 nan 0.000 0.489 21 V N 4.090 123.905 119.914 -0.166 0.000 2.555 21 V HA 0.171 4.308 4.120 0.029 0.000 0.286 21 V C -1.967 174.087 176.094 -0.066 0.000 1.044 21 V CA -1.000 61.228 62.300 -0.120 0.000 1.026 21 V CB 0.810 32.511 31.823 -0.205 0.000 0.981 21 V HN 0.775 nan 8.190 nan 0.000 0.480 22 P HA 0.165 nan 4.420 nan 0.000 0.261 22 P C 0.926 178.211 177.300 -0.025 0.000 1.183 22 P CA 1.561 64.651 63.100 -0.017 0.000 0.761 22 P CB 0.364 32.061 31.700 -0.005 0.000 0.785 23 G N 2.833 111.629 108.800 -0.007 0.000 2.213 23 G HA2 -0.318 3.659 3.960 0.029 0.000 0.236 23 G HA3 -0.318 3.659 3.960 0.029 0.000 0.236 23 G C 1.216 176.138 174.900 0.037 0.000 0.991 23 G CA 0.463 45.568 45.100 0.007 0.000 0.629 23 G HN 0.650 nan 8.290 nan 0.000 0.517 24 A N 0.785 123.612 122.820 0.011 0.000 1.883 24 A HA 0.292 4.629 4.320 0.029 0.000 0.217 24 A C 2.899 180.528 177.584 0.076 0.000 1.186 24 A CA 3.338 55.407 52.037 0.053 0.000 0.624 24 A CB -1.086 17.901 19.000 -0.023 0.000 0.822 24 A HN 1.884 nan 8.150 nan 0.000 0.444 25 A N -0.474 122.360 122.820 0.023 0.000 1.865 25 A HA -0.215 4.122 4.320 0.029 0.000 0.217 25 A C 2.004 179.580 177.584 -0.013 0.000 1.191 25 A CA 2.335 54.349 52.037 -0.039 0.000 0.623 25 A CB -0.612 18.441 19.000 0.088 0.000 0.826 25 A HN 0.555 nan 8.150 nan 0.000 0.444 26 E N -0.949 119.320 120.200 0.116 0.000 2.110 26 E HA -0.171 4.197 4.350 0.029 0.000 0.193 26 E C 1.622 178.289 176.600 0.112 0.000 0.988 26 E CA 1.398 57.883 56.400 0.142 0.000 0.804 26 E CB -0.454 29.310 29.700 0.105 0.000 0.745 26 E HN 0.552 nan 8.360 nan 0.000 0.458 27 F N 0.639 120.562 119.950 -0.045 0.000 2.075 27 F HA -0.138 4.406 4.527 0.029 0.000 0.297 27 F C 1.790 177.545 175.800 -0.074 0.000 1.113 27 F CA 1.597 59.558 58.000 -0.065 0.000 1.218 27 F CB -0.449 38.507 39.000 -0.073 0.000 0.984 27 F HN 0.045 nan 8.300 nan 0.000 0.472 28 L N -0.671 120.420 121.223 -0.220 0.000 2.027 28 L HA -0.240 4.117 4.340 0.029 0.000 0.206 28 L C 2.718 179.417 176.870 -0.283 0.000 1.074 28 L CA 1.276 55.901 54.840 -0.358 0.000 0.745 28 L CB -1.170 40.742 42.059 -0.245 0.000 0.898 28 L HN 0.209 nan 8.230 nan 0.000 0.433 29 H N -0.106 118.908 119.070 -0.093 0.000 2.387 29 H HA -0.091 4.482 4.556 0.029 0.000 0.299 29 H C 2.258 177.521 175.328 -0.107 0.000 1.090 29 H CA 1.373 57.375 56.048 -0.077 0.000 1.332 29 H CB -0.544 29.198 29.762 -0.033 0.000 1.386 29 H HN 0.347 nan 8.280 nan 0.000 0.516 30 G N 0.734 109.522 108.800 -0.019 0.000 2.418 30 G HA2 -0.178 3.799 3.960 0.029 0.000 0.217 30 G HA3 -0.178 3.799 3.960 0.029 0.000 0.217 30 G C 1.932 176.751 174.900 -0.136 0.000 1.158 30 G CA 0.746 45.804 45.100 -0.071 0.000 0.771 30 G HN 0.326 nan 8.290 nan 0.000 0.545 31 I N 0.406 120.829 120.570 -0.246 0.000 2.202 31 I HA -0.167 4.020 4.170 0.029 0.000 0.242 31 I C 2.948 178.971 176.117 -0.157 0.000 1.091 31 I CA 1.091 62.240 61.300 -0.251 0.000 1.368 31 I CB -0.195 37.574 38.000 -0.386 0.000 1.058 31 I HN 0.168 nan 8.210 nan 0.000 0.410 32 M N -0.032 119.491 119.600 -0.129 0.000 2.175 32 M HA -0.194 4.304 4.480 0.029 0.000 0.264 32 M C 1.693 177.961 176.300 -0.053 0.000 1.063 32 M CA 1.521 56.773 55.300 -0.079 0.000 1.119 32 M CB -0.611 31.963 32.600 -0.044 0.000 1.377 32 M HN 0.157 nan 8.290 nan 0.000 0.415 33 D N 0.908 121.284 120.400 -0.040 0.000 2.149 33 D HA -0.118 4.540 4.640 0.029 0.000 0.198 33 D C 1.698 177.972 176.300 -0.044 0.000 0.990 33 D CA 1.238 55.217 54.000 -0.035 0.000 0.839 33 D CB -0.158 40.625 40.800 -0.028 0.000 0.948 33 D HN 0.327 nan 8.370 nan 0.000 0.460 34 K N -0.623 119.742 120.400 -0.058 0.000 2.486 34 K HA 0.111 4.448 4.320 0.029 0.000 0.194 34 K C 1.094 177.662 176.600 -0.054 0.000 1.033 34 K CA 0.573 56.827 56.287 -0.056 0.000 1.004 34 K CB 0.366 32.826 32.500 -0.067 0.000 0.798 34 K HN 0.161 nan 8.250 nan 0.000 0.495 35 G N 1.690 110.455 108.800 -0.058 0.000 2.147 35 G HA2 -0.250 3.727 3.960 0.029 0.000 0.244 35 G HA3 -0.250 3.727 3.960 0.029 0.000 0.244 35 G C -0.091 174.771 174.900 -0.063 0.000 1.005 35 G CA -0.215 44.852 45.100 -0.055 0.000 0.713 35 G HN 0.156 nan 8.290 nan 0.000 0.515 36 L N 0.627 121.804 121.223 -0.077 0.000 2.290 36 L HA 0.362 4.719 4.340 0.029 0.000 0.284 36 L C -1.698 175.116 176.870 -0.093 0.000 1.078 36 L CA -2.046 52.745 54.840 -0.081 0.000 0.815 36 L CB 0.797 42.801 42.059 -0.091 0.000 1.162 36 L HN -0.114 nan 8.230 nan 0.000 0.435 37 P HA 0.065 nan 4.420 nan 0.000 0.264 37 P C -0.927 176.305 177.300 -0.113 0.000 1.183 37 P CA -0.025 63.015 63.100 -0.099 0.000 0.763 37 P CB 0.663 32.304 31.700 -0.097 0.000 0.807 38 L N 4.619 125.763 121.223 -0.131 0.000 2.408 38 L HA 0.608 4.965 4.340 0.029 0.000 0.268 38 L C -1.427 175.346 176.870 -0.162 0.000 0.986 38 L CA -0.578 54.174 54.840 -0.147 0.000 0.820 38 L CB 2.303 44.256 42.059 -0.175 0.000 1.303 38 L HN 0.062 nan 8.230 nan 0.000 0.411 39 V N 5.909 125.739 119.914 -0.140 0.000 2.531 39 V HA 0.452 4.589 4.120 0.029 0.000 0.301 39 V C -0.462 175.571 176.094 -0.103 0.000 1.034 39 V CA -0.519 61.700 62.300 -0.134 0.000 0.865 39 V CB 1.883 33.637 31.823 -0.116 0.000 0.995 39 V HN 0.598 nan 8.190 nan 0.000 0.424 40 L N 5.761 126.885 121.223 -0.166 0.000 2.262 40 L HA 0.512 4.870 4.340 0.029 0.000 0.288 40 L C -0.515 176.401 176.870 0.076 0.000 1.035 40 L CA -0.436 54.339 54.840 -0.109 0.000 0.820 40 L CB 1.336 43.143 42.059 -0.419 0.000 1.204 40 L HN 0.459 nan 8.230 nan 0.000 0.424 41 L N 3.501 124.800 121.223 0.126 0.000 2.325 41 L HA 0.665 5.022 4.340 0.029 0.000 0.279 41 L C -0.032 176.939 176.870 0.168 0.000 1.054 41 L CA 0.429 55.369 54.840 0.166 0.000 0.804 41 L CB 1.955 44.098 42.059 0.141 0.000 1.200 41 L HN 0.531 nan 8.230 nan 0.000 0.436 42 T N 2.302 116.945 114.554 0.149 0.000 2.993 42 T HA 0.301 4.668 4.350 0.029 0.000 0.312 42 T C 0.352 175.086 174.700 0.057 0.000 1.115 42 T CA -0.550 61.638 62.100 0.146 0.000 1.027 42 T CB 1.185 70.177 68.868 0.206 0.000 1.116 42 T HN 0.692 nan 8.240 nan 0.000 0.464 43 N N 1.863 120.556 118.700 -0.013 0.000 2.494 43 N HA 0.138 4.895 4.740 0.029 0.000 0.182 43 N C -0.527 174.766 175.510 -0.362 0.000 1.076 43 N CA 0.504 53.422 53.050 -0.221 0.000 0.908 43 N CB -0.105 38.167 38.487 -0.358 0.000 0.967 43 N HN 0.573 nan 8.380 nan 0.000 0.449 44 Y N 0.137 120.428 120.300 -0.016 0.000 2.304 44 Y HA 0.246 4.813 4.550 0.029 0.000 0.328 44 Y C -1.272 174.613 175.900 -0.026 0.000 1.123 44 Y CA -1.905 56.184 58.100 -0.019 0.000 1.218 44 Y CB 1.204 39.661 38.460 -0.006 0.000 1.207 44 Y HN 0.055 nan 8.280 nan 0.000 0.495 45 P HA 0.056 nan 4.420 nan 0.000 0.261 45 P C 0.475 177.799 177.300 0.041 0.000 1.268 45 P CA 0.459 63.573 63.100 0.025 0.000 0.833 45 P CB 0.603 32.294 31.700 -0.015 0.000 1.231 46 S N -0.434 115.312 115.700 0.077 0.000 2.436 46 S HA -0.010 4.478 4.470 0.029 0.000 0.228 46 S C 1.077 175.692 174.600 0.025 0.000 1.014 46 S CA 0.662 58.893 58.200 0.052 0.000 0.950 46 S CB -0.247 62.991 63.200 0.064 0.000 0.784 46 S HN 0.365 nan 8.310 nan 0.000 0.504 47 Q N 1.406 121.215 119.800 0.014 0.000 2.235 47 Q HA 0.396 4.754 4.340 0.029 0.000 0.256 47 Q C 0.025 176.003 176.000 -0.037 0.000 0.951 47 Q CA -0.488 55.300 55.803 -0.024 0.000 0.890 47 Q CB 1.378 30.084 28.738 -0.054 0.000 1.279 47 Q HN 0.352 nan 8.270 nan 0.000 0.444 48 T N -2.087 112.438 114.554 -0.047 0.000 2.847 48 T HA 0.289 4.656 4.350 0.029 0.000 0.279 48 T C 1.273 175.920 174.700 -0.087 0.000 0.984 48 T CA -0.213 61.868 62.100 -0.032 0.000 0.988 48 T CB 1.001 69.858 68.868 -0.019 0.000 1.040 48 T HN 0.697 nan 8.240 nan 0.000 0.528 49 G N -0.204 108.578 108.800 -0.029 0.000 2.442 49 G HA2 -0.227 3.750 3.960 0.029 0.000 0.219 49 G HA3 -0.227 3.750 3.960 0.029 0.000 0.219 49 G C 1.453 176.276 174.900 -0.128 0.000 1.141 49 G CA 0.977 46.056 45.100 -0.035 0.000 0.763 49 G HN 0.717 nan 8.290 nan 0.000 0.554 50 Q N 0.593 120.357 119.800 -0.060 0.000 2.119 50 Q HA -0.051 4.307 4.340 0.029 0.000 0.201 50 Q C 2.053 177.992 176.000 -0.103 0.000 0.972 50 Q CA 1.569 57.340 55.803 -0.053 0.000 0.847 50 Q CB -0.254 28.474 28.738 -0.017 0.000 0.903 50 Q HN 0.376 nan 8.270 nan 0.000 0.433 51 D N -0.270 120.058 120.400 -0.120 0.000 2.104 51 D HA -0.157 4.501 4.640 0.029 0.000 0.194 51 D C 1.847 178.035 176.300 -0.187 0.000 0.994 51 D CA 1.094 55.025 54.000 -0.115 0.000 0.830 51 D CB -0.138 40.608 40.800 -0.091 0.000 0.959 51 D HN 0.303 nan 8.370 nan 0.000 0.452 52 L N 0.659 121.642 121.223 -0.400 0.000 2.056 52 L HA -0.132 4.225 4.340 0.029 0.000 0.207 52 L C 2.556 179.045 176.870 -0.636 0.000 1.078 52 L CA 1.073 55.487 54.840 -0.710 0.000 0.749 52 L CB -0.355 40.758 42.059 -1.578 0.000 0.901 52 L HN -0.030 nan 8.230 nan 0.000 0.433 53 A N 0.180 122.697 122.820 -0.505 0.000 1.902 53 A HA -0.203 4.134 4.320 0.029 0.000 0.217 53 A C 2.032 179.660 177.584 0.072 0.000 1.181 53 A CA 1.844 53.867 52.037 -0.023 0.000 0.623 53 A CB -0.528 18.532 19.000 0.099 0.000 0.818 53 A HN 0.425 nan 8.150 nan 0.000 0.443 54 N N -0.314 118.392 118.700 0.010 0.000 2.120 54 N HA -0.162 4.596 4.740 0.029 0.000 0.188 54 N C 1.817 177.372 175.510 0.074 0.000 1.024 54 N CA 1.478 54.553 53.050 0.042 0.000 0.852 54 N CB -0.522 37.971 38.487 0.010 0.000 1.003 54 N HN 0.656 nan 8.380 nan 0.000 0.424 55 R N -0.210 120.333 120.500 0.072 0.000 2.081 55 R HA -0.083 4.275 4.340 0.029 0.000 0.235 55 R C 1.729 178.131 176.300 0.172 0.000 1.131 55 R CA 1.162 57.322 56.100 0.100 0.000 0.960 55 R CB -0.317 30.040 30.300 0.094 0.000 0.856 55 R HN 0.066 nan 8.270 nan 0.000 0.436 56 F N 0.690 120.650 119.950 0.018 0.000 2.146 56 F HA -0.031 4.512 4.527 0.028 0.000 0.298 56 F C 2.544 178.381 175.800 0.062 0.000 1.096 56 F CA 1.353 59.398 58.000 0.075 0.000 1.275 56 F CB -0.750 38.360 39.000 0.183 0.000 1.008 56 F HN 0.173 nan 8.300 nan 0.000 0.480 57 A N -0.815 122.157 122.820 0.253 0.000 1.933 57 A HA -0.171 4.167 4.320 0.029 0.000 0.218 57 A C 2.227 179.867 177.584 0.092 0.000 1.175 57 A CA 2.198 54.328 52.037 0.155 0.000 0.628 57 A CB -1.310 17.766 19.000 0.127 0.000 0.814 57 A HN 0.347 nan 8.150 nan 0.000 0.444 58 T N 0.180 114.778 114.554 0.074 0.000 2.833 58 T HA 0.015 4.382 4.350 0.029 0.000 0.269 58 T C 1.859 176.571 174.700 0.020 0.000 1.054 58 T CA 1.372 63.495 62.100 0.039 0.000 1.135 58 T CB -0.261 68.624 68.868 0.027 0.000 0.869 58 T HN 0.565 nan 8.240 nan 0.000 0.466 59 A N 0.104 122.928 122.820 0.007 0.000 2.251 59 A HA 0.541 4.879 4.320 0.029 0.000 0.209 59 A C 1.859 179.435 177.584 -0.014 0.000 1.187 59 A CA 0.740 52.758 52.037 -0.033 0.000 0.823 59 A CB -0.554 18.378 19.000 -0.113 0.000 0.846 59 A HN 0.681 nan 8.150 nan 0.000 0.486 60 G N -1.857 106.960 108.800 0.028 0.000 2.157 60 G HA2 -0.167 3.810 3.960 0.029 0.000 0.239 60 G HA3 -0.167 3.810 3.960 0.029 0.000 0.239 60 G C 0.004 174.953 174.900 0.081 0.000 0.982 60 G CA 0.077 45.206 45.100 0.048 0.000 0.650 60 G HN 0.867 nan 8.290 nan 0.000 0.527 61 V N 1.566 121.541 119.914 0.102 0.000 2.357 61 V HA 0.495 4.633 4.120 0.029 0.000 0.284 61 V C -0.805 175.435 176.094 0.244 0.000 1.018 61 V CA -1.062 61.333 62.300 0.157 0.000 0.841 61 V CB 1.755 33.663 31.823 0.141 0.000 0.991 61 V HN 0.224 nan 8.190 nan 0.000 0.437 62 D N 4.514 125.054 120.400 0.232 0.000 2.329 62 D HA 0.572 5.229 4.640 0.029 0.000 0.232 62 D C -0.211 176.204 176.300 0.192 0.000 1.088 62 D CA 0.113 54.248 54.000 0.225 0.000 0.835 62 D CB 2.170 43.095 40.800 0.209 0.000 1.078 62 D HN 0.500 nan 8.370 nan 0.000 0.495 63 V N 0.128 120.125 119.914 0.138 0.000 3.114 63 V HA 0.699 4.836 4.120 0.029 0.000 0.308 63 V C -2.861 173.258 176.094 0.042 0.000 1.168 63 V CA -2.218 60.099 62.300 0.029 0.000 1.015 63 V CB 1.650 33.393 31.823 -0.133 0.000 1.050 63 V HN 0.142 nan 8.190 nan 0.000 0.433 64 P HA 0.393 nan 4.420 nan 0.000 0.274 64 P C -0.180 177.162 177.300 0.070 0.000 1.231 64 P CA -0.111 63.001 63.100 0.020 0.000 0.790 64 P CB 0.604 32.294 31.700 -0.017 0.000 0.951 65 D N -0.120 120.355 120.400 0.126 0.000 2.149 65 D HA -0.156 4.501 4.640 0.029 0.000 0.198 65 D C 1.817 178.237 176.300 0.200 0.000 0.990 65 D CA 1.746 55.874 54.000 0.214 0.000 0.839 65 D CB -0.539 40.333 40.800 0.121 0.000 0.948 65 D HN 0.393 nan 8.370 nan 0.000 0.460 66 S N 0.072 115.817 115.700 0.076 0.000 2.440 66 S HA -0.156 4.331 4.470 0.029 0.000 0.238 66 S C 2.123 176.705 174.600 -0.030 0.000 1.010 66 S CA 1.205 59.425 58.200 0.033 0.000 0.972 66 S CB -0.732 62.468 63.200 0.000 0.000 0.774 66 S HN 0.274 nan 8.310 nan 0.000 0.501 67 V N -2.466 117.355 119.914 -0.153 0.000 2.871 67 V HA 0.320 4.458 4.120 0.029 0.000 0.256 67 V C 0.776 176.671 176.094 -0.332 0.000 1.082 67 V CA -0.123 61.998 62.300 -0.298 0.000 1.105 67 V CB -1.451 30.098 31.823 -0.457 0.000 0.713 67 V HN 0.332 nan 8.190 nan 0.000 0.473 68 F N 0.712 120.633 119.950 -0.047 0.000 2.471 68 F HA 0.541 5.085 4.527 0.028 0.000 0.353 68 F C -0.086 175.796 175.800 0.136 0.000 1.113 68 F CA -0.139 57.855 58.000 -0.009 0.000 1.262 68 F CB 0.440 39.403 39.000 -0.062 0.000 1.146 68 F HN 0.081 nan 8.300 nan 0.000 0.578 69 Y N 2.418 122.807 120.300 0.148 0.000 2.315 69 Y HA 0.344 4.911 4.550 0.029 0.000 0.324 69 Y C -0.142 175.820 175.900 0.104 0.000 1.062 69 Y CA -1.216 56.939 58.100 0.092 0.000 1.159 69 Y CB 1.187 39.667 38.460 0.032 0.000 1.145 69 Y HN 0.708 nan 8.280 nan 0.000 0.442 70 T N -0.386 114.064 114.554 -0.174 0.000 2.948 70 T HA 0.337 4.704 4.350 0.029 0.000 0.285 70 T C 1.077 175.606 174.700 -0.286 0.000 1.019 70 T CA -0.069 61.948 62.100 -0.139 0.000 1.013 70 T CB 1.383 70.221 68.868 -0.051 0.000 1.117 70 T HN 0.566 nan 8.240 nan 0.000 0.533 71 S N 0.083 115.686 115.700 -0.163 0.000 2.474 71 S HA -0.001 4.486 4.470 0.029 0.000 0.235 71 S C 2.185 176.699 174.600 -0.143 0.000 0.997 71 S CA 0.510 58.618 58.200 -0.153 0.000 0.949 71 S CB -0.977 62.143 63.200 -0.132 0.000 0.766 71 S HN 0.994 nan 8.310 nan 0.000 0.517 72 A N 2.097 124.839 122.820 -0.129 0.000 1.898 72 A HA 0.231 4.568 4.320 0.029 0.000 0.214 72 A C 2.302 179.820 177.584 -0.109 0.000 1.183 72 A CA 1.235 53.211 52.037 -0.101 0.000 0.622 72 A CB -0.642 18.322 19.000 -0.060 0.000 0.824 72 A HN 0.541 nan 8.150 nan 0.000 0.444 73 M N -0.314 119.188 119.600 -0.164 0.000 2.117 73 M HA -0.113 4.384 4.480 0.029 0.000 0.262 73 M C 2.510 178.726 176.300 -0.140 0.000 1.065 73 M CA 1.444 56.656 55.300 -0.146 0.000 1.114 73 M CB -0.422 32.055 32.600 -0.205 0.000 1.361 73 M HN 0.453 nan 8.290 nan 0.000 0.408 74 A N -0.101 122.513 122.820 -0.344 0.000 1.933 74 A HA -0.138 4.199 4.320 0.029 0.000 0.218 74 A C 2.208 179.958 177.584 0.276 0.000 1.175 74 A CA 2.167 54.217 52.037 0.022 0.000 0.628 74 A CB -1.111 17.888 19.000 -0.002 0.000 0.814 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 T N 0.153 114.745 114.554 0.062 0.000 2.777 75 T HA 0.020 4.387 4.350 0.029 0.000 0.266 75 T C 2.226 176.946 174.700 0.034 0.000 1.040 75 T CA 1.455 63.554 62.100 -0.003 0.000 1.141 75 T CB -0.390 68.403 68.868 -0.125 0.000 0.868 75 T HN 0.588 nan 8.240 nan 0.000 0.444 76 A N 1.894 124.719 122.820 0.008 0.000 1.902 76 A HA -0.144 4.194 4.320 0.029 0.000 0.217 76 A C 2.117 179.778 177.584 0.129 0.000 1.181 76 A CA 1.646 53.685 52.037 0.004 0.000 0.623 76 A CB -0.609 18.392 19.000 0.001 0.000 0.818 76 A HN 0.322 nan 8.150 nan 0.000 0.443 77 D N -1.184 119.356 120.400 0.232 0.000 2.144 77 D HA -0.121 4.537 4.640 0.029 0.000 0.199 77 D C 1.583 178.109 176.300 0.377 0.000 0.984 77 D CA 1.155 55.346 54.000 0.318 0.000 0.834 77 D CB -0.374 40.683 40.800 0.427 0.000 0.955 77 D HN 0.493 nan 8.370 nan 0.000 0.465 78 F N 1.212 121.306 119.950 0.240 0.000 2.113 78 F HA -0.090 4.456 4.527 0.031 0.000 0.297 78 F C 2.050 177.809 175.800 -0.068 0.000 1.103 78 F CA 1.131 59.112 58.000 -0.033 0.000 1.248 78 F CB -0.248 38.479 39.000 -0.456 0.000 0.999 78 F HN -0.131 nan 8.300 nan 0.000 0.475 79 L N -0.195 121.128 121.223 0.166 0.000 2.217 79 L HA -0.090 4.267 4.340 0.029 0.000 0.211 79 L C 2.599 179.539 176.870 0.116 0.000 1.107 79 L CA 0.736 55.602 54.840 0.043 0.000 0.783 79 L CB -0.632 41.338 42.059 -0.148 0.000 0.919 79 L HN 0.054 nan 8.230 nan 0.000 0.442 80 R N 0.478 121.053 120.500 0.126 0.000 2.091 80 R HA -0.129 4.228 4.340 0.029 0.000 0.238 80 R C 1.929 178.249 176.300 0.034 0.000 1.136 80 R CA 1.258 57.423 56.100 0.108 0.000 0.959 80 R CB -0.144 30.219 30.300 0.105 0.000 0.856 80 R HN 0.389 nan 8.270 nan 0.000 0.437 81 R N 0.675 121.168 120.500 -0.012 0.000 2.319 81 R HA 0.063 4.420 4.340 0.029 0.000 0.204 81 R C 0.062 176.309 176.300 -0.088 0.000 0.954 81 R CA 0.375 56.443 56.100 -0.052 0.000 1.066 81 R CB 0.110 30.372 30.300 -0.064 0.000 0.991 81 R HN 0.174 nan 8.270 nan 0.000 0.486 82 Q N 1.302 121.066 119.800 -0.060 0.000 2.257 82 Q HA 0.210 4.567 4.340 0.029 0.000 0.262 82 Q C -0.391 175.646 176.000 0.062 0.000 0.997 82 Q CA -0.445 55.364 55.803 0.009 0.000 0.873 82 Q CB 1.798 30.617 28.738 0.135 0.000 1.312 82 Q HN 0.156 nan 8.270 nan 0.000 0.450 83 E N 0.101 120.346 120.200 0.076 0.000 2.331 83 E HA 0.456 4.824 4.350 0.029 0.000 0.272 83 E C -0.419 176.248 176.600 0.111 0.000 1.036 83 E CA -0.116 56.308 56.400 0.041 0.000 0.864 83 E CB 0.534 30.236 29.700 0.004 0.000 1.035 83 E HN 0.704 nan 8.360 nan 0.000 0.408 84 G N 3.059 111.882 108.800 0.038 0.000 3.055 84 G HA2 -0.114 3.863 3.960 0.029 0.000 0.686 84 G HA3 -0.114 3.863 3.960 0.029 0.000 0.686 84 G C -0.379 174.508 174.900 -0.021 0.000 1.087 84 G CA -0.508 44.634 45.100 0.070 0.000 0.779 84 G HN 0.440 nan 8.290 nan 0.000 0.599 85 K N 1.070 121.339 120.400 -0.218 0.000 2.826 85 K HA 0.193 4.530 4.320 0.029 0.000 0.206 85 K C 0.385 176.770 176.600 -0.359 0.000 1.116 85 K CA -0.030 55.786 56.287 -0.785 0.000 1.045 85 K CB 0.937 33.037 32.500 -0.665 0.000 0.758 85 K HN 0.577 nan 8.250 nan 0.000 0.465 86 K N 0.830 121.277 120.400 0.080 0.000 2.323 86 K HA 0.682 5.019 4.320 0.029 0.000 0.259 86 K C -0.981 175.849 176.600 0.382 0.000 0.947 86 K CA -0.532 55.875 56.287 0.200 0.000 0.819 86 K CB 2.239 34.788 32.500 0.082 0.000 1.109 86 K HN 0.076 nan 8.250 nan 0.000 0.429 87 A N 2.706 125.723 122.820 0.329 0.000 2.486 87 A HA 0.375 4.712 4.320 0.029 0.000 0.300 87 A C -2.066 175.585 177.584 0.112 0.000 1.048 87 A CA -0.679 51.505 52.037 0.244 0.000 0.696 87 A CB 0.910 20.000 19.000 0.150 0.000 1.278 87 A HN 0.772 nan 8.150 nan 0.000 0.405 88 Y N 2.431 122.713 120.300 -0.030 0.000 2.341 88 Y HA 0.564 5.131 4.550 0.027 0.000 0.340 88 Y C -0.830 175.090 175.900 0.034 0.000 0.997 88 Y CA -0.351 57.735 58.100 -0.024 0.000 1.149 88 Y CB 1.111 39.529 38.460 -0.070 0.000 1.171 88 Y HN 0.474 nan 8.280 nan 0.000 0.494 89 V N 7.311 126.897 119.914 -0.547 0.000 2.459 89 V HA 0.303 4.440 4.120 0.029 0.000 0.295 89 V C -0.641 175.169 176.094 -0.475 0.000 1.029 89 V CA -0.953 61.105 62.300 -0.402 0.000 0.874 89 V CB 1.525 33.191 31.823 -0.263 0.000 0.985 89 V HN 0.597 nan 8.190 nan 0.000 0.438 90 V N 4.740 124.514 119.914 -0.234 0.000 2.259 90 V HA 0.870 5.007 4.120 0.029 0.000 0.267 90 V C 0.619 176.704 176.094 -0.015 0.000 1.051 90 V CA 0.504 62.765 62.300 -0.065 0.000 0.830 90 V CB 0.275 32.173 31.823 0.126 0.000 1.080 90 V HN 1.148 nan 8.190 nan 0.000 0.467 91 G N 3.981 112.766 108.800 -0.024 0.000 2.342 91 G HA2 0.648 4.625 3.960 0.029 0.000 0.297 91 G HA3 0.648 4.625 3.960 0.029 0.000 0.297 91 G C -1.501 173.400 174.900 0.002 0.000 1.313 91 G CA -0.243 44.854 45.100 -0.006 0.000 0.830 91 G HN 0.619 nan 8.290 nan 0.000 0.506 92 E N -1.573 118.636 120.200 0.015 0.000 2.437 92 E HA 0.629 4.997 4.350 0.029 0.000 0.280 92 E C 0.615 177.236 176.600 0.034 0.000 1.044 92 E CA -0.282 56.136 56.400 0.030 0.000 0.826 92 E CB 1.421 31.147 29.700 0.043 0.000 1.358 92 E HN 2.305 nan 8.360 nan 0.000 0.459 93 G N 1.047 109.876 108.800 0.048 0.000 2.561 93 G HA2 -0.424 3.554 3.960 0.029 0.000 0.289 93 G HA3 -0.424 3.554 3.960 0.029 0.000 0.289 93 G C 1.148 176.087 174.900 0.064 0.000 1.169 93 G CA 1.602 46.731 45.100 0.048 0.000 0.980 93 G HN 1.402 nan 8.290 nan 0.000 0.550 94 A N -0.937 121.911 122.820 0.047 0.000 1.896 94 A HA -0.014 4.323 4.320 0.029 0.000 0.220 94 A C 2.666 180.286 177.584 0.061 0.000 1.206 94 A CA 3.580 55.652 52.037 0.059 0.000 0.647 94 A CB -0.598 18.420 19.000 0.029 0.000 0.828 94 A HN 1.860 nan 8.150 nan 0.000 0.455 95 L N -0.213 121.019 121.223 0.014 0.000 2.012 95 L HA -0.177 4.181 4.340 0.029 0.000 0.210 95 L C 2.203 179.042 176.870 -0.052 0.000 1.073 95 L CA 1.835 56.655 54.840 -0.035 0.000 0.748 95 L CB -0.415 41.607 42.059 -0.062 0.000 0.891 95 L HN 0.407 nan 8.230 nan 0.000 0.431 96 I N -0.678 119.883 120.570 -0.015 0.000 2.163 96 I HA -0.323 3.864 4.170 0.029 0.000 0.243 96 I C 2.585 178.742 176.117 0.068 0.000 1.085 96 I CA 1.864 63.146 61.300 -0.031 0.000 1.347 96 I CB -1.595 36.447 38.000 0.069 0.000 1.044 96 I HN 0.462 nan 8.210 nan 0.000 0.408 97 H N 1.371 120.499 119.070 0.096 0.000 2.353 97 H HA -0.125 4.448 4.556 0.028 0.000 0.300 97 H C 2.112 177.508 175.328 0.114 0.000 1.090 97 H CA 1.668 57.814 56.048 0.163 0.000 1.327 97 H CB 0.184 30.010 29.762 0.106 0.000 1.383 97 H HN 0.197 nan 8.280 nan 0.000 0.508 98 E N 0.325 120.553 120.200 0.047 0.000 2.077 98 E HA -0.144 4.223 4.350 0.029 0.000 0.193 98 E C 2.544 179.106 176.600 -0.064 0.000 0.989 98 E CA 0.960 57.351 56.400 -0.016 0.000 0.800 98 E CB -0.265 29.434 29.700 -0.002 0.000 0.746 98 E HN 0.528 nan 8.360 nan 0.000 0.452 99 L N -0.457 120.683 121.223 -0.138 0.000 2.056 99 L HA -0.180 4.178 4.340 0.029 0.000 0.207 99 L C 2.509 179.342 176.870 -0.061 0.000 1.078 99 L CA 1.191 55.899 54.840 -0.221 0.000 0.749 99 L CB -0.584 41.205 42.059 -0.451 0.000 0.901 99 L HN 0.153 nan 8.230 nan 0.000 0.433 100 Y N 0.252 120.540 120.300 -0.019 0.000 2.224 100 Y HA -0.211 4.357 4.550 0.030 0.000 0.289 100 Y C 2.572 178.446 175.900 -0.044 0.000 1.146 100 Y CA 0.732 58.825 58.100 -0.011 0.000 1.182 100 Y CB 0.043 38.467 38.460 -0.060 0.000 0.983 100 Y HN 0.024 nan 8.280 nan 0.000 0.524 101 K N -0.123 120.290 120.400 0.021 0.000 2.283 101 K HA 0.008 4.345 4.320 0.029 0.000 0.202 101 K C 1.702 178.334 176.600 0.053 0.000 1.048 101 K CA 0.915 57.194 56.287 -0.014 0.000 0.948 101 K CB -0.358 32.089 32.500 -0.089 0.000 0.742 101 K HN 0.247 nan 8.250 nan 0.000 0.458 102 A N 0.172 123.053 122.820 0.101 0.000 2.278 102 A HA 0.325 4.662 4.320 0.029 0.000 0.212 102 A C 1.195 178.882 177.584 0.172 0.000 1.213 102 A CA 0.734 52.864 52.037 0.155 0.000 0.840 102 A CB -0.245 18.882 19.000 0.211 0.000 0.866 102 A HN 0.326 nan 8.150 nan 0.000 0.489 103 G N -1.787 107.096 108.800 0.139 0.000 2.132 103 G HA2 -0.247 3.730 3.960 0.029 0.000 0.234 103 G HA3 -0.247 3.730 3.960 0.029 0.000 0.234 103 G C -0.072 174.832 174.900 0.007 0.000 0.989 103 G CA 0.082 45.218 45.100 0.059 0.000 0.676 103 G HN 0.289 nan 8.290 nan 0.000 0.522 104 F N 0.876 120.821 119.950 -0.007 0.000 2.371 104 F HA 0.615 5.160 4.527 0.029 0.000 0.329 104 F C 1.124 176.933 175.800 0.014 0.000 1.107 104 F CA 0.225 58.200 58.000 -0.041 0.000 1.137 104 F CB 1.569 40.478 39.000 -0.152 0.000 1.214 104 F HN -0.056 nan 8.300 nan 0.000 0.536 105 T N 4.162 118.829 114.554 0.187 0.000 2.779 105 T HA 0.522 4.890 4.350 0.029 0.000 0.280 105 T C -0.215 174.581 174.700 0.160 0.000 0.987 105 T CA -0.449 61.763 62.100 0.187 0.000 0.966 105 T CB 0.515 69.453 68.868 0.116 0.000 0.933 105 T HN 0.245 nan 8.240 nan 0.000 0.442 106 I N 3.273 123.916 120.570 0.122 0.000 2.312 106 I HA 0.480 4.668 4.170 0.029 0.000 0.290 106 I C 0.480 176.669 176.117 0.120 0.000 1.008 106 I CA -0.279 61.053 61.300 0.052 0.000 1.226 106 I CB 1.379 39.335 38.000 -0.074 0.000 1.371 106 I HN 0.515 nan 8.210 nan 0.000 0.468 107 T N 2.961 117.589 114.554 0.123 0.000 2.853 107 T HA 0.232 4.599 4.350 0.029 0.000 0.311 107 T C -0.716 174.090 174.700 0.176 0.000 1.307 107 T CA -0.659 61.525 62.100 0.140 0.000 1.019 107 T CB 1.561 70.485 68.868 0.093 0.000 1.264 107 T HN 0.692 nan 8.240 nan 0.000 0.497 108 D N 1.653 122.170 120.400 0.196 0.000 2.463 108 D HA 0.262 4.919 4.640 0.029 0.000 0.224 108 D C -0.137 176.254 176.300 0.152 0.000 1.174 108 D CA -0.102 54.019 54.000 0.201 0.000 0.829 108 D CB 0.059 41.031 40.800 0.286 0.000 0.993 108 D HN 0.254 nan 8.370 nan 0.000 0.497 109 V N 1.411 121.353 119.914 0.047 0.000 2.376 109 V HA 0.244 4.381 4.120 0.029 0.000 0.287 109 V C -0.009 176.073 176.094 -0.020 0.000 1.015 109 V CA -1.061 61.273 62.300 0.056 0.000 0.834 109 V CB 0.884 32.745 31.823 0.063 0.000 1.001 109 V HN 0.174 nan 8.190 nan 0.000 0.428 110 N N 3.293 121.984 118.700 -0.015 0.000 2.688 110 N HA -0.121 4.636 4.740 0.029 0.000 0.258 110 N C -2.115 173.316 175.510 -0.132 0.000 1.016 110 N CA 0.540 53.559 53.050 -0.052 0.000 0.747 110 N CB -0.716 37.768 38.487 -0.004 0.000 0.895 110 N HN 0.533 nan 8.380 nan 0.000 0.543 111 P HA 0.194 nan 4.420 nan 0.000 0.278 111 P C 0.372 177.585 177.300 -0.144 0.000 1.238 111 P CA -0.169 62.804 63.100 -0.210 0.000 0.794 111 P CB 1.135 32.614 31.700 -0.369 0.000 0.955 112 D N 0.770 121.152 120.400 -0.030 0.000 2.183 112 D HA 0.055 4.712 4.640 0.029 0.000 0.205 112 D C 0.349 176.444 176.300 -0.342 0.000 0.962 112 D CA 1.408 55.298 54.000 -0.183 0.000 0.849 112 D CB 0.022 40.725 40.800 -0.163 0.000 0.978 112 D HN 0.335 nan 8.370 nan 0.000 0.488 113 F N -0.124 119.861 119.950 0.058 0.000 2.579 113 F HA 0.430 4.973 4.527 0.027 0.000 0.324 113 F C -0.022 175.816 175.800 0.063 0.000 1.058 113 F CA -1.135 56.913 58.000 0.081 0.000 0.944 113 F CB 1.981 41.051 39.000 0.116 0.000 1.245 113 F HN -0.451 nan 8.300 nan 0.000 0.477 114 V N 3.666 123.772 119.914 0.321 0.000 2.407 114 V HA 0.463 4.600 4.120 0.029 0.000 0.291 114 V C -0.437 175.833 176.094 0.294 0.000 1.018 114 V CA -0.589 61.885 62.300 0.289 0.000 0.842 114 V CB 1.464 33.423 31.823 0.227 0.000 0.996 114 V HN 0.513 nan 8.190 nan 0.000 0.426 115 I N 5.568 126.227 120.570 0.148 0.000 2.406 115 I HA 0.535 4.723 4.170 0.029 0.000 0.290 115 I C -0.647 175.489 176.117 0.031 0.000 0.999 115 I CA -0.844 60.482 61.300 0.044 0.000 1.124 115 I CB 2.067 39.995 38.000 -0.121 0.000 1.289 115 I HN 0.235 nan 8.210 nan 0.000 0.441 116 V N 5.536 125.480 119.914 0.050 0.000 2.448 116 V HA 0.687 4.824 4.120 0.029 0.000 0.295 116 V C 0.527 176.608 176.094 -0.022 0.000 1.025 116 V CA -0.172 62.156 62.300 0.046 0.000 0.859 116 V CB 1.189 33.090 31.823 0.130 0.000 0.988 116 V HN 0.995 nan 8.190 nan 0.000 0.431 117 G N 3.695 112.480 108.800 -0.025 0.000 3.267 117 G HA2 0.581 4.558 3.960 0.029 0.000 0.200 117 G HA3 0.581 4.558 3.960 0.029 0.000 0.200 117 G C -0.622 174.271 174.900 -0.013 0.000 1.603 117 G CA -0.019 45.062 45.100 -0.031 0.000 0.753 117 G HN 0.626 nan 8.290 nan 0.000 0.755 118 E N -0.842 119.362 120.200 0.007 0.000 2.292 118 E HA 0.593 4.960 4.350 0.029 0.000 0.272 118 E C -1.366 175.259 176.600 0.041 0.000 0.881 118 E CA -0.588 55.828 56.400 0.026 0.000 0.754 118 E CB 2.193 31.934 29.700 0.069 0.000 1.201 118 E HN 0.505 nan 8.360 nan 0.000 0.425 119 T N 3.367 117.954 114.554 0.054 0.000 3.435 119 T HA 0.322 4.689 4.350 0.029 0.000 0.344 119 T C -0.175 174.587 174.700 0.105 0.000 1.211 119 T CA -0.529 61.620 62.100 0.081 0.000 1.104 119 T CB 0.644 69.571 68.868 0.098 0.000 1.196 119 T HN 0.577 nan 8.240 nan 0.000 0.471 120 R N 2.320 122.869 120.500 0.082 0.000 2.323 120 R HA 0.110 4.467 4.340 0.029 0.000 0.198 120 R C 1.293 177.650 176.300 0.096 0.000 0.988 120 R CA 0.410 56.553 56.100 0.072 0.000 1.041 120 R CB 0.097 30.415 30.300 0.029 0.000 0.926 120 R HN 0.390 nan 8.270 nan 0.000 0.476 121 S N -0.099 115.672 115.700 0.118 0.000 2.556 121 S HA 0.014 4.501 4.470 0.029 0.000 0.216 121 S C -0.133 174.563 174.600 0.160 0.000 0.970 121 S CA -0.473 57.795 58.200 0.114 0.000 0.912 121 S CB -0.070 63.184 63.200 0.091 0.000 0.790 121 S HN 0.284 nan 8.310 nan 0.000 0.504 122 Y N 4.950 125.288 120.300 0.064 0.000 2.895 122 Y HA 0.112 4.679 4.550 0.028 0.000 0.334 122 Y C 0.280 176.239 175.900 0.099 0.000 1.261 122 Y CA 0.011 58.160 58.100 0.082 0.000 1.560 122 Y CB 0.020 38.528 38.460 0.079 0.000 1.253 122 Y HN 0.389 nan 8.280 nan 0.000 0.582 123 N N 2.799 121.281 118.700 -0.365 0.000 2.972 123 N HA 0.051 4.808 4.740 0.029 0.000 0.262 123 N C -0.149 175.209 175.510 -0.254 0.000 1.478 123 N CA -0.838 52.084 53.050 -0.215 0.000 0.841 123 N CB -0.257 38.232 38.487 0.003 0.000 1.512 123 N HN 0.706 nan 8.380 nan 0.000 0.548 124 W N 0.520 121.697 121.300 -0.205 0.000 2.321 124 W HA -0.148 4.531 4.660 0.031 0.000 0.306 124 W C 0.945 177.417 176.519 -0.078 0.000 1.217 124 W CA 2.200 59.464 57.345 -0.135 0.000 1.257 124 W CB -0.122 29.289 29.460 -0.082 0.000 1.145 124 W HN 0.548 nan 8.180 nan 0.000 0.509 125 D N -0.404 120.183 120.400 0.311 0.000 2.117 125 D HA -0.231 4.426 4.640 0.029 0.000 0.197 125 D C 2.209 178.549 176.300 0.066 0.000 0.987 125 D CA 2.014 56.160 54.000 0.244 0.000 0.829 125 D CB -0.708 40.234 40.800 0.236 0.000 0.961 125 D HN 0.309 nan 8.370 nan 0.000 0.460 126 M N 0.024 119.644 119.600 0.033 0.000 2.132 126 M HA -0.114 4.383 4.480 0.029 0.000 0.263 126 M C 2.423 178.754 176.300 0.052 0.000 1.065 126 M CA 1.020 56.394 55.300 0.124 0.000 1.122 126 M CB -0.216 32.442 32.600 0.096 0.000 1.365 126 M HN -0.006 nan 8.290 nan 0.000 0.411 127 M N -0.592 118.907 119.600 -0.170 0.000 2.117 127 M HA -0.265 4.232 4.480 0.029 0.000 0.262 127 M C 2.314 178.523 176.300 -0.152 0.000 1.065 127 M CA 1.819 57.051 55.300 -0.114 0.000 1.114 127 M CB -0.529 31.935 32.600 -0.228 0.000 1.361 127 M HN 0.367 nan 8.290 nan 0.000 0.408 128 H N 0.312 119.127 119.070 -0.426 0.000 2.267 128 H HA -0.185 4.387 4.556 0.027 0.000 0.297 128 H C 1.825 176.942 175.328 -0.351 0.000 1.080 128 H CA 2.003 57.754 56.048 -0.494 0.000 1.278 128 H CB 0.030 29.378 29.762 -0.691 0.000 1.365 128 H HN 0.381 nan 8.280 nan 0.000 0.489 129 K N 0.288 120.365 120.400 -0.538 0.000 2.026 129 K HA -0.103 4.234 4.320 0.029 0.000 0.208 129 K C 2.473 178.729 176.600 -0.575 0.000 1.048 129 K CA 0.951 56.759 56.287 -0.799 0.000 0.929 129 K CB -0.140 31.899 32.500 -0.768 0.000 0.713 129 K HN 0.302 nan 8.250 nan 0.000 0.439 130 A N 1.671 124.414 122.820 -0.129 0.000 1.908 130 A HA -0.154 4.183 4.320 0.029 0.000 0.218 130 A C 2.408 179.925 177.584 -0.112 0.000 1.181 130 A CA 1.982 54.079 52.037 0.100 0.000 0.627 130 A CB -0.737 18.409 19.000 0.243 0.000 0.818 130 A HN 0.352 nan 8.150 nan 0.000 0.445 131 A N -1.546 121.180 122.820 -0.156 0.000 1.902 131 A HA -0.104 4.233 4.320 0.029 0.000 0.217 131 A C 2.150 179.622 177.584 -0.186 0.000 1.181 131 A CA 1.692 53.625 52.037 -0.173 0.000 0.623 131 A CB -0.841 18.089 19.000 -0.117 0.000 0.818 131 A HN 0.764 nan 8.150 nan 0.000 0.443 132 Y N -0.332 119.731 120.300 -0.395 0.000 2.145 132 Y HA -0.234 4.333 4.550 0.028 0.000 0.286 132 Y C 1.909 177.594 175.900 -0.359 0.000 1.145 132 Y CA 2.017 59.848 58.100 -0.448 0.000 1.148 132 Y CB -0.481 37.531 38.460 -0.746 0.000 0.981 132 Y HN 0.264 nan 8.280 nan 0.000 0.507 133 F N -0.775 119.041 119.950 -0.224 0.000 2.146 133 F HA -0.179 4.364 4.527 0.027 0.000 0.298 133 F C 2.478 178.113 175.800 -0.274 0.000 1.096 133 F CA 1.368 59.210 58.000 -0.264 0.000 1.275 133 F CB -1.330 37.591 39.000 -0.132 0.000 1.008 133 F HN -0.097 nan 8.300 nan 0.000 0.480 134 V N 0.029 119.879 119.914 -0.107 0.000 2.343 134 V HA -0.277 3.860 4.120 0.029 0.000 0.247 134 V C 2.614 178.604 176.094 -0.173 0.000 1.051 134 V CA 1.722 63.899 62.300 -0.205 0.000 1.036 134 V CB -1.411 30.120 31.823 -0.486 0.000 0.654 134 V HN 0.349 nan 8.190 nan 0.000 0.451 135 A N 0.070 122.768 122.820 -0.203 0.000 1.972 135 A HA -0.191 4.147 4.320 0.029 0.000 0.219 135 A C 1.841 179.308 177.584 -0.195 0.000 1.169 135 A CA 1.695 53.626 52.037 -0.177 0.000 0.635 135 A CB -0.551 18.342 19.000 -0.179 0.000 0.810 135 A HN 0.615 nan 8.150 nan 0.000 0.446 136 N N -0.696 117.841 118.700 -0.272 0.000 2.362 136 N HA 0.160 4.917 4.740 0.029 0.000 0.204 136 N C 0.971 176.395 175.510 -0.144 0.000 1.166 136 N CA 0.883 53.783 53.050 -0.249 0.000 0.831 136 N CB 0.463 38.704 38.487 -0.409 0.000 1.008 136 N HN 0.646 nan 8.380 nan 0.000 0.472 137 G N 0.116 108.849 108.800 -0.112 0.000 2.176 137 G HA2 -0.248 3.729 3.960 0.029 0.000 0.232 137 G HA3 -0.248 3.729 3.960 0.029 0.000 0.232 137 G C 0.279 175.130 174.900 -0.082 0.000 0.986 137 G CA 0.024 45.074 45.100 -0.083 0.000 0.643 137 G HN 0.545 nan 8.290 nan 0.000 0.522 138 A N 0.298 123.076 122.820 -0.070 0.000 2.445 138 A HA 0.641 4.978 4.320 0.029 0.000 0.242 138 A C 0.840 178.396 177.584 -0.046 0.000 1.075 138 A CA 0.155 52.147 52.037 -0.075 0.000 0.777 138 A CB 0.185 19.174 19.000 -0.020 0.000 1.013 138 A HN 0.530 nan 8.150 nan 0.000 0.493 139 R N 0.930 121.361 120.500 -0.115 0.000 2.351 139 R HA 0.128 4.485 4.340 0.029 0.000 0.318 139 R C -0.927 175.517 176.300 0.241 0.000 1.055 139 R CA -0.007 56.087 56.100 -0.009 0.000 0.968 139 R CB 0.232 30.393 30.300 -0.231 0.000 0.974 139 R HN 0.541 nan 8.270 nan 0.000 0.439 140 F N 5.979 125.959 119.950 0.049 0.000 2.375 140 F HA 0.298 4.839 4.527 0.024 0.000 0.362 140 F C -0.473 175.334 175.800 0.011 0.000 1.129 140 F CA -1.365 56.658 58.000 0.038 0.000 1.154 140 F CB 0.292 39.291 39.000 -0.002 0.000 1.205 140 F HN 0.292 nan 8.300 nan 0.000 0.513 141 I N 4.936 125.600 120.570 0.156 0.000 2.569 141 I HA 0.641 4.828 4.170 0.029 0.000 0.296 141 I C -0.307 175.659 176.117 -0.251 0.000 1.028 141 I CA -0.962 60.262 61.300 -0.127 0.000 1.082 141 I CB 1.104 39.055 38.000 -0.082 0.000 1.264 141 I HN 0.574 nan 8.210 nan 0.000 0.429 142 A N 3.004 125.571 122.820 -0.421 0.000 2.414 142 A HA 0.613 4.950 4.320 0.029 0.000 0.306 142 A C 0.726 178.191 177.584 -0.198 0.000 1.054 142 A CA -0.040 51.800 52.037 -0.329 0.000 0.724 142 A CB 1.316 19.986 19.000 -0.551 0.000 1.267 142 A HN 0.850 nan 8.150 nan 0.000 0.418 143 T N -0.442 114.045 114.554 -0.111 0.000 2.737 143 T HA -0.027 4.340 4.350 0.029 0.000 0.265 143 T C 0.565 175.214 174.700 -0.085 0.000 1.038 143 T CA 1.369 63.405 62.100 -0.107 0.000 1.144 143 T CB -0.492 68.316 68.868 -0.099 0.000 0.866 143 T HN 1.046 nan 8.240 nan 0.000 0.434 144 N N 0.389 119.063 118.700 -0.042 0.000 2.504 144 N HA 0.239 4.996 4.740 0.029 0.000 0.268 144 N C -3.099 172.224 175.510 -0.311 0.000 1.184 144 N CA -1.780 51.165 53.050 -0.175 0.000 0.875 144 N CB 1.707 39.996 38.487 -0.331 0.000 1.630 144 N HN -0.022 nan 8.380 nan 0.000 0.486 145 P HA 0.026 nan 4.420 nan 0.000 0.236 145 P C -0.675 176.298 177.300 -0.545 0.000 1.177 145 P CA 0.398 62.800 63.100 -1.163 0.000 0.773 145 P CB 0.071 31.005 31.700 -1.277 0.000 0.878 146 D N 0.561 120.720 120.400 -0.402 0.000 2.533 146 D HA -0.022 4.635 4.640 0.029 0.000 0.236 146 D C 1.708 177.896 176.300 -0.187 0.000 1.137 146 D CA 0.878 54.709 54.000 -0.283 0.000 0.867 146 D CB 0.522 41.154 40.800 -0.281 0.000 1.170 146 D HN 0.138 nan 8.370 nan 0.000 0.474 147 T N -0.325 114.118 114.554 -0.185 0.000 2.985 147 T HA -0.057 4.310 4.350 0.029 0.000 0.266 147 T C 0.421 175.165 174.700 0.073 0.000 1.076 147 T CA 0.739 62.808 62.100 -0.052 0.000 1.135 147 T CB -0.266 68.611 68.868 0.014 0.000 0.890 147 T HN 0.694 nan 8.240 nan 0.000 0.480 148 H N -2.565 116.569 119.070 0.106 0.000 3.037 148 H HA 0.749 5.322 4.556 0.027 0.000 0.355 148 H C 0.420 175.834 175.328 0.144 0.000 1.263 148 H CA -0.897 55.233 56.048 0.136 0.000 1.129 148 H CB 1.118 30.962 29.762 0.136 0.000 1.861 148 H HN 0.091 nan 8.280 nan 0.000 0.546 149 G N 0.536 109.508 108.800 0.286 0.000 3.372 149 G HA2 0.257 4.234 3.960 0.029 0.000 0.178 149 G HA3 0.257 4.234 3.960 0.029 0.000 0.178 149 G C -0.347 174.533 174.900 -0.033 0.000 1.817 149 G CA -1.115 44.001 45.100 0.028 0.000 0.996 149 G HN 0.591 nan 8.290 nan 0.000 0.559 150 R N 0.148 120.493 120.500 -0.258 0.000 2.490 150 R HA 0.433 4.790 4.340 0.029 0.000 0.280 150 R C 1.096 177.108 176.300 -0.480 0.000 1.077 150 R CA 0.718 56.594 56.100 -0.374 0.000 1.065 150 R CB 0.590 30.608 30.300 -0.470 0.000 1.003 150 R HN 0.915 nan 8.270 nan 0.000 0.470 151 G N 2.183 110.718 108.800 -0.442 0.000 2.591 151 G HA2 -0.355 3.623 3.960 0.029 0.000 0.298 151 G HA3 -0.355 3.623 3.960 0.029 0.000 0.298 151 G C 0.071 174.519 174.900 -0.753 0.000 1.195 151 G CA 0.300 45.077 45.100 -0.538 0.000 0.989 151 G HN 0.611 nan 8.290 nan 0.000 0.551 152 F N 0.412 120.329 119.950 -0.054 0.000 2.791 152 F HA 0.443 4.985 4.527 0.025 0.000 0.308 152 F C 0.205 176.115 175.800 0.183 0.000 1.138 152 F CA -0.676 57.275 58.000 -0.082 0.000 1.294 152 F CB 0.433 39.391 39.000 -0.070 0.000 0.975 152 F HN 0.223 nan 8.300 nan 0.000 0.512 153 Y N 2.203 122.554 120.300 0.083 0.000 2.569 153 Y HA 0.161 4.727 4.550 0.027 0.000 0.332 153 Y C -1.997 173.994 175.900 0.152 0.000 1.120 153 Y CA -3.478 54.684 58.100 0.102 0.000 1.416 153 Y CB -0.384 38.108 38.460 0.053 0.000 1.210 153 Y HN 0.005 nan 8.280 nan 0.000 0.528 154 P HA 0.166 nan 4.420 nan 0.000 0.265 154 P C -0.740 176.659 177.300 0.164 0.000 1.193 154 P CA 0.330 63.538 63.100 0.179 0.000 0.765 154 P CB 0.789 32.547 31.700 0.097 0.000 0.823 155 A N 2.187 125.094 122.820 0.146 0.000 2.389 155 A HA 0.348 4.685 4.320 0.029 0.000 0.293 155 A C 1.660 179.263 177.584 0.031 0.000 1.186 155 A CA -0.424 51.691 52.037 0.130 0.000 0.828 155 A CB 0.122 19.243 19.000 0.202 0.000 1.369 155 A HN 0.633 nan 8.150 nan 0.000 0.446 156 C N -0.241 119.066 119.300 0.012 0.000 2.363 156 C HA -0.161 4.316 4.460 0.029 0.000 0.274 156 C C 2.762 177.759 174.990 0.012 0.000 1.183 156 C CA 2.457 61.468 59.018 -0.012 0.000 1.771 156 C CB -1.628 26.105 27.740 -0.012 0.000 2.059 156 C HN 1.043 nan 8.230 nan 0.000 0.455 157 G N -0.436 108.360 108.800 -0.007 0.000 2.469 157 G HA2 -0.075 3.902 3.960 0.029 0.000 0.220 157 G HA3 -0.075 3.902 3.960 0.029 0.000 0.220 157 G C 1.936 176.860 174.900 0.039 0.000 1.136 157 G CA 1.253 46.360 45.100 0.012 0.000 0.759 157 G HN 0.868 nan 8.290 nan 0.000 0.562 158 A N 0.377 123.208 122.820 0.018 0.000 1.968 158 A HA 0.210 4.547 4.320 0.029 0.000 0.217 158 A C 2.389 179.947 177.584 -0.043 0.000 1.169 158 A CA 0.980 53.033 52.037 0.027 0.000 0.638 158 A CB -0.254 18.783 19.000 0.060 0.000 0.812 158 A HN 0.352 nan 8.150 nan 0.000 0.446 159 L N -0.964 120.153 121.223 -0.177 0.000 2.156 159 L HA -0.181 4.176 4.340 0.029 0.000 0.208 159 L C 2.459 179.263 176.870 -0.110 0.000 1.095 159 L CA 0.896 55.445 54.840 -0.486 0.000 0.770 159 L CB -0.769 40.887 42.059 -0.672 0.000 0.914 159 L HN 0.445 nan 8.230 nan 0.000 0.439 160 C N -0.096 119.229 119.300 0.042 0.000 2.450 160 C HA 0.019 4.496 4.460 0.029 0.000 0.279 160 C C 3.132 178.245 174.990 0.205 0.000 1.335 160 C CA 0.370 59.502 59.018 0.191 0.000 1.749 160 C CB -0.788 27.041 27.740 0.148 0.000 1.963 160 C HN 0.593 nan 8.230 nan 0.000 0.501 161 A N 1.349 124.255 122.820 0.144 0.000 1.884 161 A HA -0.124 4.214 4.320 0.029 0.000 0.219 161 A C 2.399 180.067 177.584 0.141 0.000 1.197 161 A CA 2.456 54.574 52.037 0.135 0.000 0.637 161 A CB -1.381 17.683 19.000 0.108 0.000 0.827 161 A HN 0.545 nan 8.150 nan 0.000 0.450 162 G N -0.497 108.399 108.800 0.160 0.000 2.408 162 G HA2 -0.126 3.851 3.960 0.029 0.000 0.217 162 G HA3 -0.126 3.851 3.960 0.029 0.000 0.217 162 G C 1.524 176.490 174.900 0.109 0.000 1.150 162 G CA 1.051 46.233 45.100 0.137 0.000 0.776 162 G HN 0.507 nan 8.290 nan 0.000 0.542 163 I N 0.590 121.252 120.570 0.153 0.000 2.226 163 I HA -0.137 4.050 4.170 0.029 0.000 0.245 163 I C 2.735 178.896 176.117 0.072 0.000 1.100 163 I CA 1.208 62.558 61.300 0.084 0.000 1.374 163 I CB -0.239 37.830 38.000 0.114 0.000 1.057 163 I HN 0.245 nan 8.210 nan 0.000 0.413 164 E N 0.682 120.992 120.200 0.184 0.000 2.072 164 E HA -0.252 4.115 4.350 0.029 0.000 0.191 164 E C 2.078 178.738 176.600 0.100 0.000 0.985 164 E CA 0.999 57.512 56.400 0.189 0.000 0.801 164 E CB -0.048 29.777 29.700 0.208 0.000 0.750 164 E HN 0.194 nan 8.360 nan 0.000 0.452 165 K N 1.082 121.532 120.400 0.085 0.000 2.032 165 K HA -0.110 4.227 4.320 0.029 0.000 0.209 165 K C 1.850 178.468 176.600 0.031 0.000 1.048 165 K CA 1.139 57.460 56.287 0.057 0.000 0.927 165 K CB -0.183 32.352 32.500 0.057 0.000 0.712 165 K HN 0.101 nan 8.250 nan 0.000 0.441 166 I N -0.105 120.474 120.570 0.015 0.000 2.233 166 I HA -0.230 3.957 4.170 0.029 0.000 0.243 166 I C 2.080 178.184 176.117 -0.021 0.000 1.093 166 I CA 1.417 62.709 61.300 -0.012 0.000 1.380 166 I CB -0.313 37.663 38.000 -0.040 0.000 1.067 166 I HN 0.190 nan 8.210 nan 0.000 0.413 167 S N 0.325 116.006 115.700 -0.032 0.000 2.470 167 S HA 0.105 4.592 4.470 0.029 0.000 0.225 167 S C 1.799 176.391 174.600 -0.014 0.000 1.006 167 S CA 0.537 58.706 58.200 -0.051 0.000 0.934 167 S CB 0.137 63.270 63.200 -0.111 0.000 0.778 167 S HN 0.598 nan 8.310 nan 0.000 0.517 168 G N 1.182 109.993 108.800 0.019 0.000 2.143 168 G HA2 -0.249 3.728 3.960 0.029 0.000 0.248 168 G HA3 -0.249 3.728 3.960 0.029 0.000 0.248 168 G C 0.027 174.961 174.900 0.056 0.000 0.991 168 G CA 0.195 45.315 45.100 0.034 0.000 0.689 168 G HN 0.645 nan 8.290 nan 0.000 0.522 169 R N -0.509 120.043 120.500 0.087 0.000 2.807 169 R HA 0.648 5.006 4.340 0.029 0.000 0.276 169 R C -0.246 176.207 176.300 0.256 0.000 0.979 169 R CA -0.894 55.291 56.100 0.142 0.000 0.928 169 R CB 1.620 32.000 30.300 0.133 0.000 1.191 169 R HN 0.133 nan 8.270 nan 0.000 0.471 170 K N 2.272 122.784 120.400 0.188 0.000 2.156 170 K HA 0.449 4.786 4.320 0.029 0.000 0.254 170 K C -2.275 174.242 176.600 -0.137 0.000 0.950 170 K CA -1.776 54.551 56.287 0.067 0.000 0.849 170 K CB 1.768 34.279 32.500 0.018 0.000 1.100 170 K HN 0.338 nan 8.250 nan 0.000 0.434 171 P HA 0.152 nan 4.420 nan 0.000 0.280 171 P C -1.126 175.769 177.300 -0.674 0.000 1.272 171 P CA -0.537 61.877 63.100 -1.143 0.000 0.819 171 P CB 0.577 30.987 31.700 -2.149 0.000 1.122 172 F N 1.373 120.963 119.950 -0.600 0.000 2.404 172 F HA 0.342 4.887 4.527 0.029 0.000 0.358 172 F C -0.702 174.781 175.800 -0.528 0.000 1.120 172 F CA -0.734 57.011 58.000 -0.425 0.000 1.144 172 F CB 0.017 38.817 39.000 -0.333 0.000 1.133 172 F HN 0.135 nan 8.300 nan 0.000 0.495 173 Y N 5.623 125.414 120.300 -0.849 0.000 2.336 173 Y HA 0.231 4.793 4.550 0.019 0.000 0.335 173 Y C 1.025 176.373 175.900 -0.920 0.000 1.046 173 Y CA -0.497 57.187 58.100 -0.693 0.000 1.198 173 Y CB 1.303 39.484 38.460 -0.465 0.000 1.182 173 Y HN 0.469 nan 8.280 nan 0.000 0.502 174 V N 2.998 122.640 119.914 -0.452 0.000 2.488 174 V HA -0.075 4.063 4.120 0.029 0.000 0.246 174 V C 1.503 177.561 176.094 -0.060 0.000 1.046 174 V CA 1.368 63.497 62.300 -0.286 0.000 1.053 174 V CB -0.756 30.962 31.823 -0.176 0.000 0.679 174 V HN 0.946 nan 8.190 nan 0.000 0.458 175 G N -0.366 108.377 108.800 -0.096 0.000 2.588 175 G HA2 0.242 4.220 3.960 0.029 0.000 0.278 175 G HA3 0.242 4.220 3.960 0.029 0.000 0.278 175 G C -0.197 174.653 174.900 -0.083 0.000 1.307 175 G CA -0.581 44.475 45.100 -0.073 0.000 1.016 175 G HN 0.359 nan 8.290 nan 0.000 0.503 176 K N 0.904 121.262 120.400 -0.070 0.000 2.469 176 K HA 0.058 4.395 4.320 0.029 0.000 0.274 176 K C -1.484 175.045 176.600 -0.120 0.000 0.983 176 K CA -0.692 55.559 56.287 -0.061 0.000 0.974 176 K CB 0.917 33.394 32.500 -0.040 0.000 0.913 176 K HN 0.255 nan 8.250 nan 0.000 0.493 177 P HA -0.059 nan 4.420 nan 0.000 0.249 177 P C -0.108 177.183 177.300 -0.016 0.000 1.241 177 P CA 0.287 63.364 63.100 -0.039 0.000 0.781 177 P CB 0.320 32.003 31.700 -0.030 0.000 1.088 178 S N 1.809 117.490 115.700 -0.031 0.000 2.525 178 S HA 0.100 4.587 4.470 0.029 0.000 0.285 178 S C -1.335 173.322 174.600 0.094 0.000 1.283 178 S CA -0.897 57.313 58.200 0.017 0.000 1.072 178 S CB 0.274 63.435 63.200 -0.064 0.000 0.867 178 S HN -0.030 nan 8.310 nan 0.000 0.492 179 P HA 0.009 nan 4.420 nan 0.000 0.223 179 P C 0.947 178.340 177.300 0.154 0.000 1.151 179 P CA 0.476 63.639 63.100 0.105 0.000 0.787 179 P CB -0.003 31.747 31.700 0.085 0.000 0.788 180 W N 0.377 121.749 121.300 0.121 0.000 2.338 180 W HA -0.181 4.496 4.660 0.028 0.000 0.304 180 W C 1.968 178.585 176.519 0.163 0.000 1.212 180 W CA 1.210 58.664 57.345 0.182 0.000 1.264 180 W CB -0.744 28.918 29.460 0.335 0.000 1.142 180 W HN -0.145 nan 8.180 nan 0.000 0.512 181 I N 0.254 120.979 120.570 0.257 0.000 2.454 181 I HA -0.309 3.878 4.170 0.029 0.000 0.254 181 I C 1.787 177.879 176.117 -0.042 0.000 1.156 181 I CA 1.064 62.429 61.300 0.109 0.000 1.433 181 I CB -0.261 37.857 38.000 0.197 0.000 1.082 181 I HN -0.062 nan 8.210 nan 0.000 0.432 182 I N 0.307 120.849 120.570 -0.046 0.000 2.353 182 I HA -0.179 4.008 4.170 0.029 0.000 0.248 182 I C 2.532 178.551 176.117 -0.163 0.000 1.119 182 I CA 1.127 62.388 61.300 -0.065 0.000 1.417 182 I CB -1.544 36.437 38.000 -0.031 0.000 1.078 182 I HN 0.258 nan 8.210 nan 0.000 0.421 183 R N 1.121 121.468 120.500 -0.255 0.000 2.081 183 R HA -0.060 4.297 4.340 0.029 0.000 0.235 183 R C 2.270 178.312 176.300 -0.429 0.000 1.131 183 R CA 1.554 57.459 56.100 -0.325 0.000 0.960 183 R CB -0.726 29.343 30.300 -0.386 0.000 0.856 183 R HN 0.369 nan 8.270 nan 0.000 0.436 184 A N 0.608 123.036 122.820 -0.654 0.000 1.933 184 A HA -0.090 4.248 4.320 0.029 0.000 0.218 184 A C 2.339 179.688 177.584 -0.392 0.000 1.175 184 A CA 1.873 53.583 52.037 -0.546 0.000 0.628 184 A CB -0.553 18.096 19.000 -0.585 0.000 0.814 184 A HN 0.366 nan 8.150 nan 0.000 0.444 185 A N -0.279 122.349 122.820 -0.319 0.000 1.898 185 A HA -0.001 4.336 4.320 0.029 0.000 0.216 185 A C 2.163 179.560 177.584 -0.310 0.000 1.181 185 A CA 1.410 53.212 52.037 -0.391 0.000 0.620 185 A CB -0.567 18.338 19.000 -0.158 0.000 0.819 185 A HN 0.469 nan 8.150 nan 0.000 0.442 186 L N -0.152 120.932 121.223 -0.231 0.000 2.046 186 L HA -0.214 4.144 4.340 0.029 0.000 0.208 186 L C 2.233 178.978 176.870 -0.209 0.000 1.077 186 L CA 1.312 56.039 54.840 -0.189 0.000 0.747 186 L CB -0.720 41.250 42.059 -0.148 0.000 0.896 186 L HN 0.362 nan 8.230 nan 0.000 0.432 187 N N 0.338 118.904 118.700 -0.223 0.000 2.166 187 N HA -0.219 4.538 4.740 0.029 0.000 0.186 187 N C 1.704 177.095 175.510 -0.199 0.000 1.019 187 N CA 1.143 54.078 53.050 -0.191 0.000 0.856 187 N CB -0.275 38.114 38.487 -0.162 0.000 0.993 187 N HN 0.342 nan 8.380 nan 0.000 0.426 188 K N 0.523 120.760 120.400 -0.273 0.000 2.147 188 K HA 0.024 4.361 4.320 0.029 0.000 0.205 188 K C 1.439 177.913 176.600 -0.210 0.000 1.049 188 K CA 0.969 57.088 56.287 -0.280 0.000 0.936 188 K CB 0.044 32.249 32.500 -0.492 0.000 0.722 188 K HN 0.136 nan 8.250 nan 0.000 0.446 189 M N 0.216 119.693 119.600 -0.205 0.000 2.428 189 M HA 0.060 4.557 4.480 0.029 0.000 0.239 189 M C -0.412 175.796 176.300 -0.153 0.000 1.121 189 M CA 0.297 55.499 55.300 -0.163 0.000 1.019 189 M CB 0.652 33.160 32.600 -0.154 0.000 1.485 189 M HN 0.085 nan 8.290 nan 0.000 0.484 190 Q N -0.082 119.618 119.800 -0.168 0.000 2.468 190 Q HA -0.168 4.189 4.340 0.029 0.000 0.289 190 Q C -0.342 175.515 176.000 -0.238 0.000 1.299 190 Q CA 0.325 56.019 55.803 -0.181 0.000 0.838 190 Q CB -1.751 26.903 28.738 -0.140 0.000 1.195 190 Q HN 0.619 nan 8.270 nan 0.000 0.456 191 A N -0.094 122.583 122.820 -0.238 0.000 2.330 191 A HA 0.752 5.089 4.320 0.029 0.000 0.329 191 A C -0.868 176.552 177.584 -0.273 0.000 1.135 191 A CA -0.583 51.310 52.037 -0.240 0.000 0.817 191 A CB 0.821 19.741 19.000 -0.134 0.000 1.269 191 A HN 0.382 nan 8.150 nan 0.000 0.469 192 H N 0.165 119.206 119.070 -0.048 0.000 2.479 192 H HA 0.311 4.884 4.556 0.028 0.000 0.335 192 H C 1.499 176.802 175.328 -0.042 0.000 1.142 192 H CA 0.231 56.252 56.048 -0.044 0.000 1.234 192 H CB 1.707 31.448 29.762 -0.034 0.000 1.503 192 H HN 0.775 nan 8.280 nan 0.000 0.510 193 S N 1.557 117.312 115.700 0.093 0.000 2.383 193 S HA -0.218 4.269 4.470 0.029 0.000 0.229 193 S C 1.357 175.974 174.600 0.028 0.000 1.030 193 S CA 1.488 59.704 58.200 0.026 0.000 1.002 193 S CB -0.197 62.997 63.200 -0.009 0.000 0.829 193 S HN 0.682 nan 8.310 nan 0.000 0.467 194 E N 1.544 121.764 120.200 0.035 0.000 2.333 194 E HA -0.016 4.351 4.350 0.029 0.000 0.198 194 E C 1.125 177.750 176.600 0.042 0.000 1.007 194 E CA 1.119 57.530 56.400 0.019 0.000 0.845 194 E CB -0.266 29.428 29.700 -0.010 0.000 0.766 194 E HN 0.710 nan 8.360 nan 0.000 0.507 195 E N -0.410 119.826 120.200 0.060 0.000 2.685 195 E HA 0.187 4.554 4.350 0.029 0.000 0.208 195 E C -0.870 175.758 176.600 0.048 0.000 0.996 195 E CA -0.045 56.390 56.400 0.057 0.000 1.054 195 E CB 1.156 30.892 29.700 0.059 0.000 1.075 195 E HN -0.066 nan 8.360 nan 0.000 0.460 196 T N -0.141 114.443 114.554 0.049 0.000 2.876 196 T HA 0.505 4.872 4.350 0.029 0.000 0.289 196 T C -1.201 173.543 174.700 0.073 0.000 1.014 196 T CA -0.636 61.488 62.100 0.040 0.000 0.986 196 T CB 2.205 71.079 68.868 0.010 0.000 1.021 196 T HN -0.059 nan 8.240 nan 0.000 0.458 197 V N 3.779 123.746 119.914 0.089 0.000 2.715 197 V HA 0.790 4.927 4.120 0.029 0.000 0.310 197 V C -1.005 175.160 176.094 0.119 0.000 1.054 197 V CA -1.081 61.305 62.300 0.144 0.000 0.928 197 V CB 1.681 33.623 31.823 0.200 0.000 1.007 197 V HN 0.898 nan 8.190 nan 0.000 0.437 198 I N 5.520 126.172 120.570 0.138 0.000 2.509 198 I HA 0.671 4.858 4.170 0.029 0.000 0.293 198 I C -1.236 174.973 176.117 0.154 0.000 1.020 198 I CA -0.582 60.790 61.300 0.121 0.000 1.088 198 I CB 2.001 40.057 38.000 0.094 0.000 1.267 198 I HN 0.462 nan 8.210 nan 0.000 0.430 199 V N 6.856 126.859 119.914 0.148 0.000 2.417 199 V HA 0.880 5.017 4.120 0.029 0.000 0.291 199 V C 0.384 176.545 176.094 0.112 0.000 1.024 199 V CA -0.222 62.165 62.300 0.145 0.000 0.861 199 V CB 0.989 32.903 31.823 0.151 0.000 0.985 199 V HN 0.943 nan 8.190 nan 0.000 0.436 200 G N 2.474 111.336 108.800 0.103 0.000 2.684 200 G HA2 0.538 4.516 3.960 0.029 0.000 0.290 200 G HA3 0.538 4.516 3.960 0.029 0.000 0.290 200 G C -0.343 174.601 174.900 0.074 0.000 1.425 200 G CA -0.034 45.118 45.100 0.085 0.000 0.822 200 G HN 0.591 nan 8.290 nan 0.000 0.482 201 D N -1.271 119.167 120.400 0.063 0.000 2.407 201 D HA 0.029 4.687 4.640 0.029 0.000 0.208 201 D C -0.051 176.281 176.300 0.055 0.000 1.083 201 D CA -0.157 53.876 54.000 0.056 0.000 0.844 201 D CB 0.576 41.407 40.800 0.052 0.000 0.967 201 D HN 0.156 nan 8.370 nan 0.000 0.506 202 N N 1.277 120.012 118.700 0.059 0.000 2.511 202 N HA 0.189 4.947 4.740 0.029 0.000 0.249 202 N C 1.131 176.682 175.510 0.069 0.000 0.971 202 N CA -0.352 52.729 53.050 0.052 0.000 0.938 202 N CB 1.563 40.075 38.487 0.042 0.000 1.131 202 N HN -0.017 nan 8.380 nan 0.000 0.505 203 L N 2.888 124.150 121.223 0.065 0.000 2.079 203 L HA -0.111 4.246 4.340 0.029 0.000 0.210 203 L C 1.911 178.873 176.870 0.154 0.000 1.081 203 L CA 1.283 56.182 54.840 0.099 0.000 0.752 203 L CB -0.007 42.064 42.059 0.020 0.000 0.896 203 L HN 0.447 nan 8.230 nan 0.000 0.433 204 R N -1.190 119.366 120.500 0.093 0.000 2.323 204 R HA -0.037 4.320 4.340 0.029 0.000 0.198 204 R C 1.673 178.012 176.300 0.064 0.000 0.988 204 R CA 1.236 57.392 56.100 0.094 0.000 1.041 204 R CB -0.053 30.270 30.300 0.040 0.000 0.926 204 R HN 0.562 nan 8.270 nan 0.000 0.476 205 T N -3.466 111.121 114.554 0.055 0.000 3.361 205 T HA 0.056 4.423 4.350 0.029 0.000 0.241 205 T C 1.305 176.029 174.700 0.041 0.000 0.998 205 T CA -0.161 61.953 62.100 0.023 0.000 1.215 205 T CB -0.035 68.826 68.868 -0.011 0.000 1.196 205 T HN -0.163 nan 8.240 nan 0.000 0.376 206 D N 1.980 122.414 120.400 0.058 0.000 2.084 206 D HA -0.034 4.623 4.640 0.029 0.000 0.194 206 D C 2.205 178.559 176.300 0.088 0.000 0.990 206 D CA 1.172 55.214 54.000 0.071 0.000 0.826 206 D CB -0.063 40.786 40.800 0.081 0.000 0.971 206 D HN 0.294 nan 8.370 nan 0.000 0.453 207 I N 0.932 121.576 120.570 0.124 0.000 2.202 207 I HA -0.166 4.021 4.170 0.029 0.000 0.242 207 I C 2.597 178.768 176.117 0.090 0.000 1.091 207 I CA 0.527 61.929 61.300 0.169 0.000 1.368 207 I CB -1.194 36.967 38.000 0.269 0.000 1.058 207 I HN 0.014 nan 8.210 nan 0.000 0.410 208 L N 1.663 122.927 121.223 0.069 0.000 2.012 208 L HA -0.130 4.227 4.340 0.029 0.000 0.210 208 L C 2.580 179.398 176.870 -0.087 0.000 1.073 208 L CA 2.258 57.005 54.840 -0.155 0.000 0.748 208 L CB -0.900 41.181 42.059 0.037 0.000 0.891 208 L HN 0.188 nan 8.230 nan 0.000 0.431 209 A N -0.614 122.202 122.820 -0.007 0.000 1.873 209 A HA -0.036 4.302 4.320 0.029 0.000 0.215 209 A C 2.353 179.939 177.584 0.003 0.000 1.186 209 A CA 1.519 53.559 52.037 0.005 0.000 0.616 209 A CB -1.618 17.394 19.000 0.020 0.000 0.823 209 A HN 0.531 nan 8.150 nan 0.000 0.442 210 G N -1.137 107.678 108.800 0.025 0.000 2.446 210 G HA2 -0.256 3.721 3.960 0.029 0.000 0.217 210 G HA3 -0.256 3.721 3.960 0.029 0.000 0.217 210 G C 1.503 176.402 174.900 -0.002 0.000 1.168 210 G CA 1.183 46.299 45.100 0.027 0.000 0.771 210 G HN 0.517 nan 8.290 nan 0.000 0.551 211 F N 1.347 121.205 119.950 -0.152 0.000 2.095 211 F HA -0.125 4.419 4.527 0.028 0.000 0.298 211 F C 2.976 178.669 175.800 -0.179 0.000 1.104 211 F CA 2.152 60.026 58.000 -0.210 0.000 1.232 211 F CB -0.106 38.614 39.000 -0.465 0.000 0.987 211 F HN 0.143 nan 8.300 nan 0.000 0.475 212 Q N -0.030 119.663 119.800 -0.178 0.000 2.226 212 Q HA -0.124 4.233 4.340 0.029 0.000 0.204 212 Q C 2.221 178.110 176.000 -0.185 0.000 0.975 212 Q CA 1.206 56.893 55.803 -0.193 0.000 0.866 212 Q CB -0.438 28.280 28.738 -0.034 0.000 0.915 212 Q HN 0.562 nan 8.270 nan 0.000 0.440 213 A N -0.066 122.672 122.820 -0.136 0.000 2.208 213 A HA 0.277 4.614 4.320 0.029 0.000 0.209 213 A C 1.459 178.968 177.584 -0.125 0.000 1.161 213 A CA 0.885 52.865 52.037 -0.096 0.000 0.782 213 A CB -0.079 18.888 19.000 -0.055 0.000 0.816 213 A HN 0.442 nan 8.150 nan 0.000 0.477 214 G N -1.823 106.852 108.800 -0.209 0.000 2.132 214 G HA2 -0.155 3.822 3.960 0.029 0.000 0.234 214 G HA3 -0.155 3.822 3.960 0.029 0.000 0.234 214 G C -0.177 174.653 174.900 -0.116 0.000 0.989 214 G CA 0.239 45.221 45.100 -0.197 0.000 0.676 214 G HN 0.330 nan 8.290 nan 0.000 0.522 215 L N 0.657 121.831 121.223 -0.081 0.000 2.399 215 L HA 0.572 4.929 4.340 0.029 0.000 0.265 215 L C 0.878 177.766 176.870 0.029 0.000 1.089 215 L CA -0.581 54.255 54.840 -0.008 0.000 0.802 215 L CB 0.897 42.968 42.059 0.019 0.000 1.180 215 L HN 0.245 nan 8.230 nan 0.000 0.454 216 E N 0.082 120.330 120.200 0.078 0.000 2.366 216 E HA 0.368 4.735 4.350 0.029 0.000 0.266 216 E C -0.620 176.088 176.600 0.179 0.000 1.051 216 E CA -0.150 56.319 56.400 0.115 0.000 0.884 216 E CB 0.893 30.719 29.700 0.209 0.000 1.006 216 E HN 0.668 nan 8.360 nan 0.000 0.417 217 T N -0.200 114.465 114.554 0.184 0.000 2.893 217 T HA 0.664 5.031 4.350 0.029 0.000 0.291 217 T C -0.235 174.653 174.700 0.314 0.000 1.028 217 T CA -0.806 61.429 62.100 0.224 0.000 0.995 217 T CB 0.803 69.785 68.868 0.189 0.000 1.051 217 T HN 0.276 nan 8.240 nan 0.000 0.470 218 I N 2.786 123.543 120.570 0.312 0.000 2.447 218 I HA 0.385 4.572 4.170 0.029 0.000 0.287 218 I C -1.073 175.179 176.117 0.224 0.000 1.023 218 I CA -1.119 60.391 61.300 0.350 0.000 1.083 218 I CB 1.967 40.190 38.000 0.370 0.000 1.245 218 I HN 0.541 nan 8.210 nan 0.000 0.434 219 L N 9.076 130.410 121.223 0.186 0.000 2.275 219 L HA 0.599 4.957 4.340 0.029 0.000 0.288 219 L C -0.301 176.636 176.870 0.112 0.000 1.046 219 L CA -0.257 54.657 54.840 0.123 0.000 0.805 219 L CB 1.480 43.589 42.059 0.084 0.000 1.193 219 L HN 0.416 nan 8.230 nan 0.000 0.426 220 V N 3.383 123.347 119.914 0.084 0.000 2.713 220 V HA 0.439 4.576 4.120 0.029 0.000 0.307 220 V C 0.562 176.686 176.094 0.050 0.000 1.052 220 V CA -0.679 61.661 62.300 0.067 0.000 0.967 220 V CB 1.561 33.392 31.823 0.013 0.000 1.019 220 V HN 0.814 nan 8.190 nan 0.000 0.459 221 L N 2.478 123.729 121.223 0.046 0.000 2.653 221 L HA 0.148 4.505 4.340 0.029 0.000 0.231 221 L C 1.929 178.825 176.870 0.044 0.000 1.153 221 L CA 0.572 55.434 54.840 0.037 0.000 0.933 221 L CB 0.213 42.288 42.059 0.027 0.000 1.175 221 L HN 0.953 nan 8.230 nan 0.000 0.473 222 S N -1.498 114.236 115.700 0.056 0.000 2.603 222 S HA 0.201 4.688 4.470 0.029 0.000 0.220 222 S C 0.976 175.685 174.600 0.181 0.000 0.967 222 S CA 0.179 58.441 58.200 0.104 0.000 0.920 222 S CB 0.284 63.532 63.200 0.081 0.000 0.773 222 S HN 0.385 nan 8.310 nan 0.000 0.529 223 G N 0.883 109.749 108.800 0.111 0.000 3.340 223 G HA2 0.452 4.429 3.960 0.029 0.000 0.176 223 G HA3 0.452 4.429 3.960 0.029 0.000 0.176 223 G C 0.643 175.578 174.900 0.059 0.000 1.103 223 G CA 0.115 45.284 45.100 0.115 0.000 0.779 223 G HN 0.086 nan 8.290 nan 0.000 0.673 224 V N 1.008 120.951 119.914 0.049 0.000 2.233 224 V HA -0.049 4.088 4.120 0.029 0.000 0.247 224 V C 1.724 177.830 176.094 0.020 0.000 1.050 224 V CA 1.845 64.163 62.300 0.030 0.000 1.010 224 V CB -0.737 31.104 31.823 0.030 0.000 0.637 224 V HN 0.389 nan 8.190 nan 0.000 0.444 225 S N 0.506 116.219 115.700 0.022 0.000 2.580 225 S HA 0.402 4.889 4.470 0.029 0.000 0.274 225 S C 0.157 174.761 174.600 0.007 0.000 1.329 225 S CA -0.173 58.033 58.200 0.011 0.000 1.036 225 S CB 1.065 64.272 63.200 0.013 0.000 0.919 225 S HN 0.727 nan 8.310 nan 0.000 0.515 226 S N 1.794 117.491 115.700 -0.005 0.000 2.607 226 S HA 0.494 4.981 4.470 0.029 0.000 0.303 226 S C 0.731 175.320 174.600 -0.018 0.000 1.086 226 S CA -0.882 57.313 58.200 -0.008 0.000 0.995 226 S CB 0.907 64.100 63.200 -0.011 0.000 1.084 226 S HN 0.428 nan 8.310 nan 0.000 0.507 227 L N 1.542 122.754 121.223 -0.018 0.000 2.043 227 L HA -0.110 4.247 4.340 0.029 0.000 0.212 227 L C 1.886 178.733 176.870 -0.038 0.000 1.075 227 L CA 2.707 57.531 54.840 -0.028 0.000 0.752 227 L CB -1.216 40.829 42.059 -0.024 0.000 0.891 227 L HN 0.968 nan 8.230 nan 0.000 0.432 228 D N -2.371 118.008 120.400 -0.035 0.000 2.350 228 D HA -0.184 4.473 4.640 0.029 0.000 0.216 228 D C 1.392 177.660 176.300 -0.052 0.000 0.968 228 D CA 0.879 54.854 54.000 -0.041 0.000 0.894 228 D CB -0.673 40.107 40.800 -0.032 0.000 0.909 228 D HN 0.374 nan 8.370 nan 0.000 0.520 229 D N 0.373 120.741 120.400 -0.053 0.000 2.310 229 D HA -0.053 4.604 4.640 0.029 0.000 0.212 229 D C 2.089 178.326 176.300 -0.105 0.000 0.965 229 D CA 0.546 54.505 54.000 -0.068 0.000 0.879 229 D CB -0.074 40.693 40.800 -0.056 0.000 0.921 229 D HN 0.604 nan 8.370 nan 0.000 0.510 230 I N -2.128 118.379 120.570 -0.106 0.000 3.226 230 I HA -0.029 4.159 4.170 0.029 0.000 0.277 230 I C 1.178 177.208 176.117 -0.145 0.000 1.243 230 I CA 0.425 61.637 61.300 -0.147 0.000 1.459 230 I CB 0.094 38.021 38.000 -0.121 0.000 1.093 230 I HN -0.353 nan 8.210 nan 0.000 0.453 231 D N 2.381 122.717 120.400 -0.107 0.000 2.106 231 D HA -0.202 4.455 4.640 0.029 0.000 0.191 231 D C 2.389 178.626 176.300 -0.106 0.000 0.997 231 D CA 2.339 56.284 54.000 -0.093 0.000 0.834 231 D CB -0.256 40.503 40.800 -0.068 0.000 0.956 231 D HN 0.603 nan 8.370 nan 0.000 0.448 232 S N -0.770 114.864 115.700 -0.111 0.000 2.548 232 S HA 0.075 4.562 4.470 0.029 0.000 0.215 232 S C 1.041 175.543 174.600 -0.162 0.000 0.976 232 S CA -0.270 57.863 58.200 -0.112 0.000 0.908 232 S CB -0.002 63.146 63.200 -0.087 0.000 0.781 232 S HN -0.008 nan 8.310 nan 0.000 0.519 233 M N 3.426 122.887 119.600 -0.232 0.000 2.269 233 M HA 0.139 4.636 4.480 0.029 0.000 0.350 233 M C -1.199 174.858 176.300 -0.404 0.000 1.429 233 M CA -1.621 53.445 55.300 -0.391 0.000 1.063 233 M CB 0.141 32.416 32.600 -0.543 0.000 1.841 233 M HN 0.082 nan 8.290 nan 0.000 0.455 234 P HA -0.165 nan 4.420 nan 0.000 0.215 234 P C 0.023 177.182 177.300 -0.234 0.000 1.157 234 P CA 1.652 64.622 63.100 -0.217 0.000 0.874 234 P CB -0.113 31.546 31.700 -0.069 0.000 0.790 235 F N -1.544 118.220 119.950 -0.309 0.000 2.575 235 F HA 0.769 5.311 4.527 0.025 0.000 0.330 235 F C 0.270 175.887 175.800 -0.306 0.000 1.056 235 F CA -1.724 55.998 58.000 -0.463 0.000 0.964 235 F CB 1.136 39.480 39.000 -1.094 0.000 1.258 235 F HN -0.384 nan 8.300 nan 0.000 0.484 236 R N 0.354 120.782 120.500 -0.120 0.000 2.808 236 R HA 0.544 4.901 4.340 0.029 0.000 0.272 236 R C -2.852 173.473 176.300 0.042 0.000 0.995 236 R CA -2.005 54.031 56.100 -0.106 0.000 0.917 236 R CB 1.926 32.150 30.300 -0.127 0.000 1.217 236 R HN 0.427 nan 8.270 nan 0.000 0.471 237 P HA 0.098 nan 4.420 nan 0.000 0.269 237 P C -0.056 177.220 177.300 -0.041 0.000 1.215 237 P CA -0.032 63.106 63.100 0.064 0.000 0.780 237 P CB 0.776 32.519 31.700 0.071 0.000 0.898 238 S N -0.119 115.525 115.700 -0.093 0.000 2.383 238 S HA -0.033 4.454 4.470 0.029 0.000 0.227 238 S C 0.170 174.389 174.600 -0.634 0.000 1.026 238 S CA 0.930 58.849 58.200 -0.468 0.000 0.981 238 S CB -0.215 62.572 63.200 -0.690 0.000 0.818 238 S HN 0.502 nan 8.310 nan 0.000 0.472 239 W N -0.381 120.932 121.300 0.022 0.000 3.083 239 W HA 0.616 5.293 4.660 0.029 0.000 0.333 239 W C -1.310 175.128 176.519 -0.135 0.000 1.217 239 W CA -0.956 56.344 57.345 -0.074 0.000 1.170 239 W CB 0.955 30.434 29.460 0.030 0.000 1.437 239 W HN -0.126 nan 8.180 nan 0.000 0.557 240 I N 1.716 122.212 120.570 -0.122 0.000 2.571 240 I HA 0.377 4.564 4.170 0.029 0.000 0.289 240 I C -1.439 174.415 176.117 -0.439 0.000 1.115 240 I CA -0.806 60.401 61.300 -0.154 0.000 1.045 240 I CB 2.068 40.011 38.000 -0.095 0.000 1.238 240 I HN 0.233 nan 8.210 nan 0.000 0.424 241 Y N 5.167 125.496 120.300 0.048 0.000 2.581 241 Y HA 0.371 4.938 4.550 0.029 0.000 0.345 241 Y C -1.991 173.903 175.900 -0.010 0.000 1.036 241 Y CA -1.690 56.415 58.100 0.008 0.000 1.042 241 Y CB 1.586 40.028 38.460 -0.030 0.000 1.289 241 Y HN 0.306 nan 8.280 nan 0.000 0.471 242 P HA -0.108 nan 4.420 nan 0.000 0.215 242 P C -0.285 177.046 177.300 0.051 0.000 1.153 242 P CA 1.712 64.857 63.100 0.074 0.000 0.853 242 P CB 0.345 32.080 31.700 0.059 0.000 0.788 243 S N -3.719 112.000 115.700 0.032 0.000 2.672 243 S HA 0.214 4.702 4.470 0.029 0.000 0.271 243 S C 0.824 175.325 174.600 -0.166 0.000 1.171 243 S CA -0.201 57.968 58.200 -0.053 0.000 0.817 243 S CB 0.650 63.817 63.200 -0.055 0.000 1.150 243 S HN -0.102 nan 8.310 nan 0.000 0.478 244 V N -0.840 118.884 119.914 -0.317 0.000 2.720 244 V HA 0.114 4.251 4.120 0.029 0.000 0.256 244 V C 2.554 178.354 176.094 -0.490 0.000 1.082 244 V CA 1.878 63.779 62.300 -0.664 0.000 1.101 244 V CB -2.032 29.155 31.823 -1.060 0.000 0.693 244 V HN 1.173 nan 8.190 nan 0.000 0.479 245 A N 0.610 123.278 122.820 -0.252 0.000 1.978 245 A HA -0.206 4.131 4.320 0.029 0.000 0.220 245 A C 2.143 179.634 177.584 -0.155 0.000 1.170 245 A CA 2.052 54.004 52.037 -0.141 0.000 0.636 245 A CB -0.479 18.475 19.000 -0.077 0.000 0.810 245 A HN 0.712 nan 8.150 nan 0.000 0.448 246 E N -0.882 119.184 120.200 -0.223 0.000 2.474 246 E HA 0.208 4.575 4.350 0.029 0.000 0.195 246 E C -0.399 175.825 176.600 -0.627 0.000 1.039 246 E CA -0.401 55.832 56.400 -0.278 0.000 0.881 246 E CB 0.158 29.790 29.700 -0.114 0.000 0.970 246 E HN 0.602 nan 8.360 nan 0.000 0.486 247 I N 3.255 123.407 120.570 -0.696 0.000 2.587 247 I HA -0.070 4.117 4.170 0.029 0.000 0.284 247 I C 0.226 176.113 176.117 -0.382 0.000 1.134 247 I CA 0.467 61.291 61.300 -0.793 0.000 1.410 247 I CB 0.285 38.008 38.000 -0.461 0.000 1.392 247 I HN 0.069 nan 8.210 nan 0.000 0.545 248 D N 5.098 125.259 120.400 -0.398 0.000 2.651 248 D HA -0.008 4.650 4.640 0.029 0.000 0.280 248 D C 0.563 176.738 176.300 -0.210 0.000 1.496 248 D CA -0.165 53.709 54.000 -0.210 0.000 0.792 248 D CB -0.366 40.343 40.800 -0.151 0.000 1.144 248 D HN 0.297 nan 8.370 nan 0.000 0.470 249 V N -1.829 117.893 119.914 -0.320 0.000 3.596 249 V HA 0.419 4.557 4.120 0.029 0.000 0.289 249 V C 0.822 176.751 176.094 -0.276 0.000 1.336 249 V CA -0.133 61.937 62.300 -0.383 0.000 1.137 249 V CB -0.767 30.513 31.823 -0.904 0.000 0.966 249 V HN 0.107 nan 8.190 nan 0.000 0.428 250 I N 0.000 120.460 120.570 -0.183 0.000 2.984 250 I HA 0.000 4.187 4.170 0.029 0.000 0.288 250 I CA 0.000 61.233 61.300 -0.112 0.000 1.566 250 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494