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 2fec_1_I DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.055 176.094 -0.065 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 2 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 3 R N 3.700 124.203 120.500 0.006 0.000 2.515 3 R HA 0.789 5.129 4.340 0.001 0.000 0.278 3 R C -1.842 174.508 176.300 0.083 0.000 1.107 3 R CA -0.621 55.494 56.100 0.026 0.000 0.945 3 R CB 2.027 32.357 30.300 0.049 0.000 1.219 3 R HN 0.904 nan 8.270 nan 0.000 0.434 4 L N 4.963 126.215 121.223 0.050 0.000 2.265 4 L HA 0.463 4.803 4.340 0.001 0.000 0.289 4 L C -0.688 176.236 176.870 0.090 0.000 1.033 4 L CA -0.706 54.185 54.840 0.085 0.000 0.814 4 L CB 1.568 43.649 42.059 0.036 0.000 1.203 4 L HN 0.401 nan 8.230 nan 0.000 0.423 5 L N 5.786 127.068 121.223 0.098 0.000 2.445 5 L HA 0.314 4.655 4.340 0.001 0.000 0.252 5 L C -0.010 176.922 176.870 0.103 0.000 1.105 5 L CA -0.269 54.626 54.840 0.092 0.000 0.943 5 L CB 0.981 43.086 42.059 0.076 0.000 1.277 5 L HN 0.641 nan 8.230 nan 0.000 0.465 6 E N 2.152 122.427 120.200 0.126 0.000 2.319 6 E HA 0.594 4.944 4.350 0.001 0.000 0.268 6 E C -0.627 176.067 176.600 0.156 0.000 1.050 6 E CA -0.269 56.237 56.400 0.176 0.000 0.878 6 E CB 2.158 32.012 29.700 0.256 0.000 1.066 6 E HN 0.427 nan 8.360 nan 0.000 0.406 7 S N -0.403 115.396 115.700 0.165 0.000 2.703 7 S HA 0.681 5.152 4.470 0.001 0.000 0.273 7 S C 0.606 175.263 174.600 0.096 0.000 1.178 7 S CA -0.229 58.034 58.200 0.105 0.000 0.838 7 S CB 1.023 64.264 63.200 0.069 0.000 1.178 7 S HN 1.185 nan 8.310 nan 0.000 0.494 8 G N -0.565 108.261 108.800 0.043 0.000 2.259 8 G HA2 0.079 4.039 3.960 0.001 0.000 0.217 8 G HA3 0.079 4.039 3.960 0.001 0.000 0.217 8 G C 0.701 175.583 174.900 -0.030 0.000 1.001 8 G CA 0.223 45.332 45.100 0.014 0.000 0.627 8 G HN 1.623 nan 8.290 nan 0.000 0.501 9 G N -0.411 108.366 108.800 -0.037 0.000 2.599 9 G HA2 0.715 4.675 3.960 0.001 0.000 0.264 9 G HA3 0.715 4.675 3.960 0.001 0.000 0.264 9 G C 0.754 175.622 174.900 -0.053 0.000 1.200 9 G CA 1.176 46.233 45.100 -0.072 0.000 0.896 9 G HN 1.713 nan 8.290 nan 0.000 0.536 10 G N -1.014 107.754 108.800 -0.053 0.000 2.520 10 G HA2 0.330 4.291 3.960 0.001 0.000 0.067 10 G HA3 0.330 4.291 3.960 0.001 0.000 0.067 10 G C -1.381 173.509 174.900 -0.016 0.000 0.977 10 G CA -0.170 44.907 45.100 -0.039 0.000 1.152 10 G HN 1.130 nan 8.290 nan 0.000 0.479 11 L N 1.733 122.965 121.223 0.015 0.000 2.282 11 L HA 0.770 5.111 4.340 0.001 0.000 0.288 11 L C 0.004 176.900 176.870 0.043 0.000 1.033 11 L CA -0.735 54.140 54.840 0.059 0.000 0.807 11 L CB 1.394 43.528 42.059 0.126 0.000 1.209 11 L HN 1.046 nan 8.230 nan 0.000 0.423 12 V N 1.712 121.652 119.914 0.043 0.000 2.971 12 V HA 0.553 4.673 4.120 0.001 0.000 0.309 12 V C -0.602 175.513 176.094 0.036 0.000 1.130 12 V CA -0.985 61.328 62.300 0.023 0.000 0.964 12 V CB 1.626 33.441 31.823 -0.013 0.000 1.029 12 V HN 0.731 nan 8.190 nan 0.000 0.427 13 Q N 2.250 122.064 119.800 0.023 0.000 2.288 13 Q HA 0.377 4.717 4.340 0.001 0.000 0.254 13 Q C -2.437 173.568 176.000 0.008 0.000 0.932 13 Q CA -1.592 54.224 55.803 0.022 0.000 0.902 13 Q CB 1.165 29.911 28.738 0.013 0.000 1.203 13 Q HN 0.552 nan 8.270 nan 0.000 0.415 14 P HA -0.136 nan 4.420 nan 0.000 0.261 14 P C 0.564 177.857 177.300 -0.013 0.000 1.165 14 P CA 1.299 64.400 63.100 0.002 0.000 0.759 14 P CB 0.279 31.984 31.700 0.008 0.000 0.772 15 G N 1.644 110.429 108.800 -0.025 0.000 2.199 15 G HA2 -0.188 3.772 3.960 0.001 0.000 0.254 15 G HA3 -0.188 3.772 3.960 0.001 0.000 0.254 15 G C 0.717 175.589 174.900 -0.046 0.000 0.982 15 G CA 0.056 45.134 45.100 -0.037 0.000 0.632 15 G HN 0.877 nan 8.290 nan 0.000 0.529 16 G N -0.160 108.614 108.800 -0.042 0.000 2.624 16 G HA2 0.716 4.676 3.960 0.001 0.000 0.217 16 G HA3 0.716 4.676 3.960 0.001 0.000 0.217 16 G C 0.368 175.228 174.900 -0.067 0.000 1.506 16 G CA 1.066 46.138 45.100 -0.048 0.000 1.072 16 G HN 1.892 nan 8.290 nan 0.000 0.568 17 S N -1.433 114.226 115.700 -0.069 0.000 2.537 17 S HA 0.649 5.119 4.470 0.001 0.000 0.270 17 S C -0.924 173.622 174.600 -0.089 0.000 1.142 17 S CA -0.665 57.483 58.200 -0.088 0.000 0.870 17 S CB 1.472 64.619 63.200 -0.088 0.000 1.112 17 S HN 1.486 nan 8.310 nan 0.000 0.466 18 L N -0.646 120.509 121.223 -0.113 0.000 2.424 18 L HA 0.795 5.135 4.340 0.001 0.000 0.258 18 L C -1.193 175.591 176.870 -0.143 0.000 0.995 18 L CA -0.957 53.812 54.840 -0.119 0.000 0.821 18 L CB 2.087 44.072 42.059 -0.124 0.000 1.383 18 L HN 0.814 nan 8.230 nan 0.000 0.410 19 K N 2.538 122.861 120.400 -0.128 0.000 2.235 19 K HA 0.659 4.980 4.320 0.001 0.000 0.266 19 K C -1.544 174.996 176.600 -0.100 0.000 0.980 19 K CA -0.574 55.634 56.287 -0.131 0.000 0.849 19 K CB 1.528 33.935 32.500 -0.154 0.000 1.098 19 K HN 0.738 nan 8.250 nan 0.000 0.445 20 L N 3.043 124.206 121.223 -0.100 0.000 2.296 20 L HA 0.342 4.682 4.340 0.001 0.000 0.286 20 L C -0.583 176.439 176.870 0.253 0.000 1.023 20 L CA -0.502 54.315 54.840 -0.038 0.000 0.812 20 L CB 1.999 43.862 42.059 -0.327 0.000 1.223 20 L HN 0.655 nan 8.230 nan 0.000 0.421 21 S N 1.743 117.631 115.700 0.313 0.000 2.475 21 S HA 0.441 4.912 4.470 0.001 0.000 0.298 21 S C -0.734 174.081 174.600 0.358 0.000 1.119 21 S CA -0.646 57.806 58.200 0.419 0.000 1.085 21 S CB 1.635 65.037 63.200 0.338 0.000 1.028 21 S HN 0.703 nan 8.310 nan 0.000 0.489 22 c N 3.445 122.208 118.600 0.271 0.000 2.407 22 c HA 0.798 5.368 4.570 0.001 0.000 0.328 22 c C 0.203 174.326 174.090 0.055 0.000 1.137 22 c CA -0.510 55.915 56.329 0.159 0.000 1.390 22 c CB -1.225 41.308 42.510 0.039 0.000 1.989 22 c HN 0.992 nan 8.230 nan 0.000 0.432 23 A N 4.399 127.252 122.820 0.056 0.000 2.293 23 A HA 0.933 5.253 4.320 0.001 0.000 0.302 23 A C 0.097 177.734 177.584 0.089 0.000 1.119 23 A CA 0.157 52.201 52.037 0.012 0.000 0.823 23 A CB 0.932 19.939 19.000 0.011 0.000 1.097 23 A HN 2.102 nan 8.150 nan 0.000 0.491 24 A N 0.856 123.729 122.820 0.089 0.000 2.475 24 A HA 0.848 5.169 4.320 0.001 0.000 0.301 24 A C -0.407 177.291 177.584 0.189 0.000 1.059 24 A CA 0.092 52.297 52.037 0.281 0.000 0.710 24 A CB 1.343 20.689 19.000 0.578 0.000 1.288 24 A HN 2.275 nan 8.150 nan 0.000 0.408 25 S N 0.007 115.892 115.700 0.308 0.000 2.563 25 S HA 0.688 5.158 4.470 0.001 0.000 0.279 25 S C 0.111 174.894 174.600 0.305 0.000 1.155 25 S CA 0.179 58.502 58.200 0.205 0.000 0.928 25 S CB 0.964 64.227 63.200 0.105 0.000 1.107 25 S HN 2.686 nan 8.310 nan 0.000 0.462 26 G N 0.932 109.907 108.800 0.292 0.000 2.273 26 G HA2 0.128 4.088 3.960 0.001 0.000 0.162 26 G HA3 0.128 4.088 3.960 0.001 0.000 0.162 26 G C -0.411 174.724 174.900 0.393 0.000 1.006 26 G CA 0.165 45.432 45.100 0.278 0.000 0.704 26 G HN 1.990 nan 8.290 nan 0.000 0.487 27 F N -0.226 119.777 119.950 0.089 0.000 2.665 27 F HA 0.731 5.258 4.527 0.000 0.000 0.308 27 F C -0.913 174.982 175.800 0.159 0.000 1.112 27 F CA -2.549 55.527 58.000 0.126 0.000 0.972 27 F CB 0.695 39.787 39.000 0.153 0.000 1.295 27 F HN -0.047 nan 8.300 nan 0.000 0.440 28 D N 1.894 122.320 120.400 0.044 0.000 2.472 28 D HA -0.049 4.591 4.640 0.001 0.000 0.248 28 D C 0.608 176.779 176.300 -0.215 0.000 1.174 28 D CA 0.554 54.507 54.000 -0.078 0.000 0.883 28 D CB 0.292 41.071 40.800 -0.034 0.000 1.149 28 D HN 0.642 nan 8.370 nan 0.000 0.488 29 Y N 3.073 123.134 120.300 -0.400 0.000 2.293 29 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 29 Y C 1.268 177.099 175.900 -0.116 0.000 1.137 29 Y CA 0.857 58.712 58.100 -0.409 0.000 1.202 29 Y CB 0.072 38.333 38.460 -0.332 0.000 0.990 29 Y HN 0.289 nan 8.280 nan 0.000 0.537 30 S N 0.180 115.866 115.700 -0.023 0.000 2.632 30 S HA 0.093 4.563 4.470 0.001 0.000 0.254 30 S C 0.736 175.258 174.600 -0.130 0.000 1.291 30 S CA 0.068 58.238 58.200 -0.050 0.000 0.974 30 S CB 0.464 63.650 63.200 -0.025 0.000 1.016 30 S HN 0.397 nan 8.310 nan 0.000 0.579 31 R N -1.756 118.675 120.500 -0.115 0.000 3.702 31 R HA -0.227 4.114 4.340 0.001 0.000 0.318 31 R C -0.539 175.715 176.300 -0.076 0.000 0.704 31 R CA 1.977 57.970 56.100 -0.179 0.000 1.693 31 R CB -1.797 28.247 30.300 -0.426 0.000 1.795 31 R HN 0.706 nan 8.270 nan 0.000 0.489 32 Y N -0.123 120.274 120.300 0.161 0.000 2.330 32 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 32 Y C 0.529 176.550 175.900 0.201 0.000 1.036 32 Y CA -1.337 56.912 58.100 0.248 0.000 1.125 32 Y CB 0.791 39.367 38.460 0.193 0.000 1.194 32 Y HN -0.075 nan 8.280 nan 0.000 0.469 33 W N 4.576 126.025 121.300 0.249 0.000 2.253 33 W HA 0.260 4.920 4.660 0.000 0.000 0.322 33 W C -0.452 176.097 176.519 0.050 0.000 1.342 33 W CA -0.654 56.738 57.345 0.079 0.000 1.218 33 W CB 0.284 29.729 29.460 -0.024 0.000 1.205 33 W HN 0.222 nan 8.180 nan 0.000 0.551 34 M N 2.641 122.329 119.600 0.146 0.000 2.423 34 M HA 0.394 4.875 4.480 0.001 0.000 0.335 34 M C 0.003 176.342 176.300 0.066 0.000 1.177 34 M CA -0.833 54.488 55.300 0.035 0.000 1.038 34 M CB 1.502 34.056 32.600 -0.076 0.000 1.641 34 M HN 0.347 nan 8.290 nan 0.000 0.455 35 S N 0.849 116.557 115.700 0.014 0.000 2.632 35 S HA 0.774 5.245 4.470 0.001 0.000 0.289 35 S C -2.198 172.349 174.600 -0.087 0.000 1.115 35 S CA -0.556 57.730 58.200 0.143 0.000 0.889 35 S CB 1.171 64.672 63.200 0.503 0.000 1.116 35 S HN 0.605 nan 8.310 nan 0.000 0.486 36 W N 1.697 123.015 121.300 0.030 0.000 2.656 36 W HA 0.696 5.357 4.660 0.001 0.000 0.327 36 W C -1.160 175.274 176.519 -0.142 0.000 1.041 36 W CA -0.533 56.785 57.345 -0.044 0.000 1.229 36 W CB 1.923 31.343 29.460 -0.065 0.000 1.397 36 W HN 0.416 nan 8.180 nan 0.000 0.479 37 V N 4.420 124.437 119.914 0.171 0.000 2.686 37 V HA 0.530 4.650 4.120 0.001 0.000 0.306 37 V C -0.270 175.894 176.094 0.117 0.000 1.065 37 V CA -1.222 61.104 62.300 0.042 0.000 0.894 37 V CB 1.795 33.498 31.823 -0.201 0.000 1.004 37 V HN 0.591 nan 8.190 nan 0.000 0.424 38 R N 3.534 123.977 120.500 -0.095 0.000 2.787 38 R HA 0.824 5.164 4.340 0.001 0.000 0.271 38 R C -0.841 175.397 176.300 -0.104 0.000 0.993 38 R CA -0.817 55.059 56.100 -0.373 0.000 0.993 38 R CB 2.139 31.819 30.300 -1.033 0.000 1.155 38 R HN 0.665 nan 8.270 nan 0.000 0.486 39 Q N 2.074 121.802 119.800 -0.119 0.000 2.294 39 Q HA 0.433 4.774 4.340 0.001 0.000 0.264 39 Q C -1.437 174.546 176.000 -0.028 0.000 0.992 39 Q CA -0.632 55.183 55.803 0.020 0.000 0.747 39 Q CB 2.125 30.981 28.738 0.196 0.000 1.262 39 Q HN 0.868 nan 8.270 nan 0.000 0.452 40 A N 4.987 127.804 122.820 -0.006 0.000 2.462 40 A HA 0.455 4.776 4.320 0.001 0.000 0.243 40 A C -2.239 175.363 177.584 0.031 0.000 1.076 40 A CA -1.031 51.016 52.037 0.016 0.000 0.773 40 A CB -0.216 18.803 19.000 0.033 0.000 1.010 40 A HN 0.609 nan 8.150 nan 0.000 0.493 41 P HA 0.087 nan 4.420 nan 0.000 0.259 41 P C 1.064 178.390 177.300 0.042 0.000 1.163 41 P CA 2.206 65.329 63.100 0.039 0.000 0.760 41 P CB 0.220 31.948 31.700 0.047 0.000 0.762 42 G N 2.078 110.902 108.800 0.040 0.000 2.166 42 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 42 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 42 G C 0.399 175.320 174.900 0.035 0.000 0.986 42 G CA 0.812 45.934 45.100 0.037 0.000 0.683 42 G HN 0.532 nan 8.290 nan 0.000 0.527 43 K N -0.828 119.594 120.400 0.037 0.000 1.932 43 K HA 0.685 5.005 4.320 0.001 0.000 0.262 43 K C 1.249 177.870 176.600 0.036 0.000 0.987 43 K CA -0.399 55.910 56.287 0.036 0.000 1.217 43 K CB 0.259 32.783 32.500 0.039 0.000 2.659 43 K HN 0.254 nan 8.250 nan 0.000 0.982 44 G N 0.269 109.094 108.800 0.041 0.000 2.795 44 G HA2 0.583 4.543 3.960 0.001 0.000 0.267 44 G HA3 0.583 4.543 3.960 0.001 0.000 0.267 44 G C -1.108 173.831 174.900 0.064 0.000 1.362 44 G CA -0.849 44.278 45.100 0.044 0.000 1.048 44 G HN 0.238 nan 8.290 nan 0.000 0.547 45 L N 0.521 121.789 121.223 0.074 0.000 2.307 45 L HA 0.534 4.874 4.340 0.001 0.000 0.284 45 L C -0.378 176.556 176.870 0.107 0.000 1.023 45 L CA -0.883 54.024 54.840 0.112 0.000 0.810 45 L CB 1.776 43.917 42.059 0.137 0.000 1.231 45 L HN 0.162 nan 8.230 nan 0.000 0.423 46 K N 2.148 122.608 120.400 0.100 0.000 2.397 46 K HA 0.267 4.588 4.320 0.001 0.000 0.253 46 K C -1.321 175.357 176.600 0.131 0.000 0.932 46 K CA -0.590 55.764 56.287 0.112 0.000 0.795 46 K CB 2.645 35.191 32.500 0.076 0.000 1.159 46 K HN 0.475 nan 8.250 nan 0.000 0.424 47 W N 4.678 125.979 121.300 0.002 0.000 2.238 47 W HA 0.110 4.770 4.660 0.000 0.000 0.321 47 W C 0.334 176.847 176.519 -0.010 0.000 1.293 47 W CA -0.303 57.051 57.345 0.016 0.000 1.204 47 W CB 0.427 29.951 29.460 0.105 0.000 1.167 47 W HN 0.510 nan 8.180 nan 0.000 0.553 48 I N 3.658 123.780 120.570 -0.746 0.000 3.098 48 I HA 0.454 4.625 4.170 0.001 0.000 0.241 48 I C 1.152 176.494 176.117 -1.292 0.000 1.081 48 I CA 0.757 61.520 61.300 -0.894 0.000 1.487 48 I CB -1.367 36.244 38.000 -0.648 0.000 1.366 48 I HN 0.488 nan 8.210 nan 0.000 0.463 49 G N 1.223 109.239 108.800 -1.306 0.000 2.632 49 G HA2 0.499 4.460 3.960 0.001 0.000 0.292 49 G HA3 0.499 4.460 3.960 0.001 0.000 0.292 49 G C -1.410 173.331 174.900 -0.264 0.000 1.465 49 G CA -0.477 43.988 45.100 -1.058 0.000 0.824 49 G HN 0.274 nan 8.290 nan 0.000 0.509 50 E N -0.476 119.822 120.200 0.165 0.000 2.249 50 E HA 0.812 5.162 4.350 0.001 0.000 0.263 50 E C -1.193 175.483 176.600 0.126 0.000 0.950 50 E CA -1.078 55.537 56.400 0.359 0.000 0.827 50 E CB 3.000 33.063 29.700 0.604 0.000 1.220 50 E HN 0.520 nan 8.360 nan 0.000 0.411 51 I N 2.128 122.755 120.570 0.094 0.000 2.610 51 I HA 0.183 4.353 4.170 0.001 0.000 0.289 51 I C -0.975 174.857 176.117 -0.475 0.000 1.163 51 I CA -0.872 60.335 61.300 -0.155 0.000 1.044 51 I CB 1.701 39.660 38.000 -0.069 0.000 1.251 51 I HN 0.771 nan 8.210 nan 0.000 0.424 52 N N 7.465 125.508 118.700 -1.094 0.000 2.288 52 N HA 0.273 5.013 4.740 0.001 0.000 0.237 52 N C -2.383 172.677 175.510 -0.751 0.000 1.311 52 N CA -1.086 50.910 53.050 -1.758 0.000 0.909 52 N CB -0.097 37.351 38.487 -1.732 0.000 1.167 52 N HN 0.284 nan 8.380 nan 0.000 0.476 53 P HA -0.070 nan 4.420 nan 0.000 0.216 53 P C 1.064 178.268 177.300 -0.160 0.000 1.153 53 P CA 1.291 64.253 63.100 -0.230 0.000 0.844 53 P CB 0.004 31.630 31.700 -0.124 0.000 0.787 54 V N -4.177 115.628 119.914 -0.182 0.000 3.499 54 V HA 0.200 4.320 4.120 0.001 0.000 0.308 54 V C 0.563 176.591 176.094 -0.111 0.000 1.319 54 V CA 0.277 62.511 62.300 -0.110 0.000 1.194 54 V CB -1.564 30.210 31.823 -0.081 0.000 1.072 54 V HN 0.089 nan 8.190 nan 0.000 0.426 55 S N 0.472 116.080 115.700 -0.154 0.000 3.380 55 S HA -0.219 4.251 4.470 0.001 0.000 0.300 55 S C 1.229 175.762 174.600 -0.112 0.000 1.255 55 S CA 1.281 59.411 58.200 -0.117 0.000 0.963 55 S CB -2.174 61.002 63.200 -0.040 0.000 1.106 55 S HN 1.243 nan 8.310 nan 0.000 0.629 56 S N -1.123 114.488 115.700 -0.150 0.000 2.554 56 S HA 0.422 4.893 4.470 0.001 0.000 0.226 56 S C 0.243 174.782 174.600 -0.101 0.000 0.980 56 S CA 0.104 58.245 58.200 -0.099 0.000 0.939 56 S CB 0.537 63.692 63.200 -0.075 0.000 0.832 56 S HN 0.435 nan 8.310 nan 0.000 0.486 57 T N 2.426 116.876 114.554 -0.173 0.000 3.355 57 T HA 0.504 4.855 4.350 0.001 0.000 0.324 57 T C -1.018 173.589 174.700 -0.155 0.000 0.932 57 T CA -0.368 61.663 62.100 -0.114 0.000 1.032 57 T CB 0.816 69.654 68.868 -0.049 0.000 1.027 57 T HN 0.278 nan 8.240 nan 0.000 0.456 58 I N 3.121 123.638 120.570 -0.089 0.000 2.448 58 I HA 0.433 4.603 4.170 0.001 0.000 0.281 58 I C -0.593 175.413 176.117 -0.186 0.000 1.027 58 I CA -0.794 60.410 61.300 -0.160 0.000 1.111 58 I CB 1.279 39.179 38.000 -0.167 0.000 1.236 58 I HN 0.328 nan 8.210 nan 0.000 0.452 59 N N 4.847 123.475 118.700 -0.119 0.000 2.430 59 N HA 0.622 5.363 4.740 0.001 0.000 0.298 59 N C -1.056 174.341 175.510 -0.187 0.000 1.130 59 N CA -0.492 52.552 53.050 -0.010 0.000 0.894 59 N CB 1.289 39.907 38.487 0.218 0.000 1.209 59 N HN 0.340 nan 8.380 nan 0.000 0.503 60 Y N -1.320 119.092 120.300 0.187 0.000 2.753 60 Y HA 0.528 5.078 4.550 0.001 0.000 0.324 60 Y C 0.981 176.992 175.900 0.185 0.000 1.147 60 Y CA -0.903 57.203 58.100 0.009 0.000 1.173 60 Y CB 0.949 39.447 38.460 0.062 0.000 1.361 60 Y HN 0.269 nan 8.280 nan 0.000 0.545 61 T N 1.033 115.743 114.554 0.260 0.000 2.927 61 T HA 0.357 4.708 4.350 0.001 0.000 0.281 61 T C -2.645 172.239 174.700 0.308 0.000 0.998 61 T CA -2.217 60.102 62.100 0.365 0.000 1.019 61 T CB 0.451 69.499 68.868 0.299 0.000 1.061 61 T HN 0.226 nan 8.240 nan 0.000 0.518 62 P HA 0.042 nan 4.420 nan 0.000 0.225 62 P C -0.213 177.204 177.300 0.196 0.000 1.054 62 P CA 0.234 63.451 63.100 0.196 0.000 1.244 62 P CB -0.308 31.488 31.700 0.161 0.000 1.310 63 S N 2.859 118.671 115.700 0.186 0.000 4.213 63 S HA 0.533 5.004 4.470 0.001 0.000 0.205 63 S C 0.319 174.923 174.600 0.006 0.000 1.008 63 S CA -0.286 57.983 58.200 0.115 0.000 1.742 63 S CB 0.252 63.535 63.200 0.138 0.000 0.754 63 S HN 0.160 nan 8.310 nan 0.000 0.715 64 L N -0.396 120.780 121.223 -0.078 0.000 3.189 64 L HA 0.439 4.779 4.340 0.001 0.000 0.223 64 L C 1.420 178.234 176.870 -0.093 0.000 1.955 64 L CA -0.836 53.963 54.840 -0.068 0.000 2.201 64 L CB -0.093 41.918 42.059 -0.079 0.000 2.141 64 L HN 0.493 nan 8.230 nan 0.000 0.585 65 K N 0.538 120.876 120.400 -0.103 0.000 1.987 65 K HA -0.056 4.265 4.320 0.001 0.000 0.222 65 K C -0.018 176.496 176.600 -0.143 0.000 1.029 65 K CA 1.498 57.728 56.287 -0.095 0.000 1.011 65 K CB -0.180 32.271 32.500 -0.082 0.000 0.769 65 K HN 0.310 nan 8.250 nan 0.000 0.444 66 D N -0.071 120.231 120.400 -0.163 0.000 2.559 66 D HA 0.064 4.705 4.640 0.001 0.000 0.234 66 D C 0.809 176.948 176.300 -0.269 0.000 1.226 66 D CA -0.055 53.829 54.000 -0.194 0.000 0.830 66 D CB 0.726 41.448 40.800 -0.129 0.000 1.028 66 D HN 0.059 nan 8.370 nan 0.000 0.492 67 K N 0.414 120.604 120.400 -0.350 0.000 2.077 67 K HA -0.126 4.194 4.320 0.001 0.000 0.213 67 K C -0.224 175.912 176.600 -0.774 0.000 1.051 67 K CA 1.254 57.200 56.287 -0.569 0.000 0.929 67 K CB -0.101 32.001 32.500 -0.664 0.000 0.715 67 K HN 0.106 nan 8.250 nan 0.000 0.451 68 F N -0.521 119.254 119.950 -0.292 0.000 2.532 68 F HA 0.485 5.013 4.527 0.001 0.000 0.321 68 F C -0.337 175.229 175.800 -0.389 0.000 1.089 68 F CA -1.176 56.644 58.000 -0.301 0.000 0.926 68 F CB 1.638 40.489 39.000 -0.248 0.000 1.168 68 F HN -0.311 nan 8.300 nan 0.000 0.459 69 I N 4.314 124.897 120.570 0.022 0.000 2.439 69 I HA 0.383 4.553 4.170 0.001 0.000 0.283 69 I C -0.933 175.329 176.117 0.241 0.000 1.023 69 I CA -0.358 61.002 61.300 0.100 0.000 1.100 69 I CB 1.788 39.809 38.000 0.035 0.000 1.238 69 I HN 0.490 nan 8.210 nan 0.000 0.445 70 I N 6.003 126.841 120.570 0.446 0.000 2.339 70 I HA 0.360 4.531 4.170 0.001 0.000 0.290 70 I C 0.143 176.418 176.117 0.262 0.000 0.994 70 I CA 0.093 61.598 61.300 0.342 0.000 1.191 70 I CB 1.503 39.692 38.000 0.314 0.000 1.343 70 I HN 0.637 nan 8.210 nan 0.000 0.458 71 S N 6.547 122.416 115.700 0.282 0.000 2.667 71 S HA 0.910 5.380 4.470 0.001 0.000 0.292 71 S C -0.620 174.120 174.600 0.234 0.000 1.126 71 S CA -0.996 57.347 58.200 0.240 0.000 0.881 71 S CB 2.545 65.902 63.200 0.262 0.000 1.132 71 S HN 0.747 nan 8.310 nan 0.000 0.492 72 R N -0.461 120.131 120.500 0.153 0.000 2.781 72 R HA 0.725 5.066 4.340 0.001 0.000 0.269 72 R C -2.148 174.168 176.300 0.028 0.000 1.025 72 R CA -0.791 55.348 56.100 0.065 0.000 0.914 72 R CB 1.257 31.630 30.300 0.120 0.000 1.236 72 R HN 0.559 nan 8.270 nan 0.000 0.465 73 D N 0.423 120.773 120.400 -0.084 0.000 2.363 73 D HA 0.192 4.833 4.640 0.001 0.000 0.258 73 D C -0.398 175.817 176.300 -0.142 0.000 1.259 73 D CA -0.407 53.547 54.000 -0.078 0.000 0.921 73 D CB 0.929 41.684 40.800 -0.074 0.000 1.201 73 D HN 0.583 nan 8.370 nan 0.000 0.524 74 N N 1.454 120.129 118.700 -0.042 0.000 2.258 74 N HA -0.177 4.564 4.740 0.001 0.000 0.187 74 N C 1.519 176.979 175.510 -0.085 0.000 1.012 74 N CA 1.111 54.154 53.050 -0.012 0.000 0.870 74 N CB 0.250 38.760 38.487 0.038 0.000 0.977 74 N HN 0.495 nan 8.380 nan 0.000 0.434 75 A N 0.865 123.635 122.820 -0.083 0.000 1.970 75 A HA -0.010 4.311 4.320 0.001 0.000 0.216 75 A C 2.093 179.604 177.584 -0.121 0.000 1.170 75 A CA 0.928 52.918 52.037 -0.079 0.000 0.645 75 A CB -0.056 18.917 19.000 -0.044 0.000 0.816 75 A HN 0.162 nan 8.150 nan 0.000 0.447 76 K N -0.928 119.374 120.400 -0.164 0.000 2.365 76 K HA 0.014 4.334 4.320 0.001 0.000 0.197 76 K C -0.463 175.942 176.600 -0.325 0.000 1.042 76 K CA 0.528 56.702 56.287 -0.188 0.000 0.987 76 K CB 0.190 32.605 32.500 -0.142 0.000 0.779 76 K HN 0.283 nan 8.250 nan 0.000 0.484 77 D N 0.867 120.937 120.400 -0.549 0.000 2.870 77 D HA -0.118 4.523 4.640 0.001 0.000 0.228 77 D C -1.086 174.505 176.300 -1.182 0.000 1.147 77 D CA 1.255 54.615 54.000 -1.067 0.000 0.757 77 D CB -1.415 39.072 40.800 -0.522 0.000 1.091 77 D HN 0.146 nan 8.370 nan 0.000 0.429 78 T N 0.054 114.062 114.554 -0.911 0.000 2.848 78 T HA 0.599 4.949 4.350 0.001 0.000 0.285 78 T C -0.248 174.149 174.700 -0.505 0.000 0.995 78 T CA -0.767 60.995 62.100 -0.563 0.000 0.970 78 T CB 2.314 70.904 68.868 -0.463 0.000 0.976 78 T HN 0.093 nan 8.240 nan 0.000 0.441 79 L N 3.324 124.411 121.223 -0.227 0.000 2.322 79 L HA 0.649 4.989 4.340 0.001 0.000 0.279 79 L C -1.607 175.307 176.870 0.074 0.000 1.036 79 L CA -0.622 54.202 54.840 -0.026 0.000 0.807 79 L CB 0.623 42.739 42.059 0.094 0.000 1.226 79 L HN 0.691 nan 8.230 nan 0.000 0.433 80 Y N 4.771 125.307 120.300 0.394 0.000 2.446 80 Y HA 0.649 5.200 4.550 0.001 0.000 0.345 80 Y C -0.861 175.210 175.900 0.286 0.000 0.984 80 Y CA -1.147 57.141 58.100 0.313 0.000 1.058 80 Y CB 2.177 40.728 38.460 0.152 0.000 1.220 80 Y HN 0.496 nan 8.280 nan 0.000 0.455 81 L N 3.390 124.690 121.223 0.130 0.000 2.406 81 L HA 0.431 4.771 4.340 0.001 0.000 0.270 81 L C -1.374 175.375 176.870 -0.203 0.000 0.982 81 L CA -0.558 54.115 54.840 -0.279 0.000 0.843 81 L CB 1.714 43.068 42.059 -1.175 0.000 1.225 81 L HN 0.616 nan 8.230 nan 0.000 0.412 82 Q N 5.917 125.661 119.800 -0.094 0.000 2.398 82 Q HA 0.524 4.865 4.340 0.001 0.000 0.251 82 Q C -0.865 175.071 176.000 -0.106 0.000 0.999 82 Q CA -0.118 55.623 55.803 -0.104 0.000 0.874 82 Q CB 1.590 30.287 28.738 -0.069 0.000 1.215 82 Q HN 0.611 nan 8.270 nan 0.000 0.470 83 I N 1.754 122.236 120.570 -0.147 0.000 2.342 83 I HA 0.225 4.396 4.170 0.001 0.000 0.291 83 I C 0.021 176.039 176.117 -0.165 0.000 1.010 83 I CA -0.223 60.989 61.300 -0.147 0.000 1.308 83 I CB 1.401 39.308 38.000 -0.155 0.000 1.400 83 I HN 0.460 nan 8.210 nan 0.000 0.488 84 S N 5.767 121.345 115.700 -0.203 0.000 2.593 84 S HA 0.378 4.849 4.470 0.001 0.000 0.297 84 S C -0.413 174.080 174.600 -0.179 0.000 1.112 84 S CA -0.818 57.278 58.200 -0.173 0.000 1.043 84 S CB 1.289 64.389 63.200 -0.167 0.000 1.054 84 S HN 0.540 nan 8.310 nan 0.000 0.516 85 K N 0.023 120.345 120.400 -0.129 0.000 3.653 85 K HA -0.110 4.210 4.320 0.001 0.000 0.275 85 K C -0.746 175.792 176.600 -0.103 0.000 0.962 85 K CA 0.137 56.359 56.287 -0.108 0.000 0.773 85 K CB -2.914 29.519 32.500 -0.112 0.000 1.463 85 K HN 0.453 nan 8.250 nan 0.000 0.450 86 V N 2.220 122.085 119.914 -0.082 0.000 2.403 86 V HA 0.066 4.187 4.120 0.001 0.000 0.265 86 V C 1.469 177.545 176.094 -0.030 0.000 1.034 86 V CA -0.058 62.206 62.300 -0.061 0.000 1.036 86 V CB -0.147 31.646 31.823 -0.049 0.000 1.032 86 V HN 0.488 nan 8.190 nan 0.000 0.478 87 R N 3.118 123.604 120.500 -0.022 0.000 2.700 87 R HA 0.508 4.848 4.340 0.001 0.000 0.253 87 R C 1.415 177.731 176.300 0.028 0.000 1.091 87 R CA -0.048 56.053 56.100 0.001 0.000 1.104 87 R CB 0.874 31.171 30.300 -0.006 0.000 1.202 87 R HN 0.513 nan 8.270 nan 0.000 0.532 88 S N -0.324 115.398 115.700 0.036 0.000 2.469 88 S HA -0.141 4.330 4.470 0.001 0.000 0.238 88 S C 0.910 175.549 174.600 0.064 0.000 0.998 88 S CA 1.286 59.517 58.200 0.053 0.000 0.957 88 S CB -0.216 63.015 63.200 0.050 0.000 0.764 88 S HN 0.737 nan 8.310 nan 0.000 0.514 89 E N 1.557 121.795 120.200 0.062 0.000 2.152 89 E HA -0.009 4.342 4.350 0.001 0.000 0.192 89 E C 1.317 177.981 176.600 0.107 0.000 0.983 89 E CA 1.106 57.552 56.400 0.076 0.000 0.818 89 E CB -0.250 29.492 29.700 0.070 0.000 0.758 89 E HN 0.556 nan 8.360 nan 0.000 0.467 90 D N 0.218 120.691 120.400 0.122 0.000 2.378 90 D HA -0.054 4.587 4.640 0.001 0.000 0.222 90 D C -0.082 176.351 176.300 0.221 0.000 0.980 90 D CA 0.644 54.764 54.000 0.200 0.000 0.907 90 D CB -0.360 40.526 40.800 0.144 0.000 0.899 90 D HN 0.020 nan 8.370 nan 0.000 0.527 91 T N 1.400 116.040 114.554 0.143 0.000 2.754 91 T HA 0.456 4.807 4.350 0.001 0.000 0.282 91 T C 0.269 175.044 174.700 0.127 0.000 0.923 91 T CA -0.004 62.173 62.100 0.129 0.000 1.164 91 T CB 0.378 69.303 68.868 0.095 0.000 0.873 91 T HN 0.149 nan 8.240 nan 0.000 0.537 92 A N 3.424 126.345 122.820 0.169 0.000 2.493 92 A HA 0.738 5.059 4.320 0.001 0.000 0.300 92 A C -1.845 175.788 177.584 0.081 0.000 1.152 92 A CA -0.848 51.228 52.037 0.066 0.000 0.643 92 A CB 0.770 19.718 19.000 -0.086 0.000 1.316 92 A HN 0.581 nan 8.150 nan 0.000 0.469 93 L N 0.104 121.278 121.223 -0.081 0.000 2.309 93 L HA 0.701 5.042 4.340 0.001 0.000 0.282 93 L C -1.542 175.138 176.870 -0.317 0.000 1.036 93 L CA -0.140 54.614 54.840 -0.145 0.000 0.806 93 L CB 0.929 42.828 42.059 -0.267 0.000 1.220 93 L HN 0.557 nan 8.230 nan 0.000 0.429 94 Y N 4.331 124.495 120.300 -0.226 0.000 2.345 94 Y HA 0.443 4.994 4.550 0.001 0.000 0.331 94 Y C -1.005 174.935 175.900 0.065 0.000 0.959 94 Y CA -0.437 57.639 58.100 -0.039 0.000 1.204 94 Y CB 0.997 39.474 38.460 0.029 0.000 1.135 94 Y HN 0.427 nan 8.280 nan 0.000 0.477 95 Y N 2.076 122.597 120.300 0.367 0.000 2.334 95 Y HA 0.447 4.997 4.550 0.001 0.000 0.328 95 Y C 0.486 176.428 175.900 0.069 0.000 1.130 95 Y CA -1.481 56.758 58.100 0.232 0.000 1.163 95 Y CB 0.863 39.432 38.460 0.181 0.000 1.207 95 Y HN 0.622 nan 8.280 nan 0.000 0.471 96 c N 1.057 119.588 118.600 -0.115 0.000 2.341 96 c HA 0.974 5.544 4.570 0.001 0.000 0.338 96 c C 0.050 173.940 174.090 -0.333 0.000 1.257 96 c CA -0.816 55.126 56.329 -0.646 0.000 1.883 96 c CB -0.335 41.555 42.510 -1.033 0.000 2.334 96 c HN 0.985 nan 8.230 nan 0.000 0.524 97 A N 4.258 126.873 122.820 -0.342 0.000 2.374 97 A HA 0.741 5.062 4.320 0.001 0.000 0.305 97 A C -0.208 177.292 177.584 -0.141 0.000 1.053 97 A CA -0.595 51.272 52.037 -0.282 0.000 0.726 97 A CB 0.869 19.589 19.000 -0.465 0.000 1.229 97 A HN 0.994 nan 8.150 nan 0.000 0.431 98 R N 2.970 123.377 120.500 -0.154 0.000 2.347 98 R HA 0.333 4.674 4.340 0.001 0.000 0.304 98 R C -1.237 175.031 176.300 -0.053 0.000 1.072 98 R CA -0.107 55.904 56.100 -0.148 0.000 0.980 98 R CB 0.087 30.151 30.300 -0.392 0.000 0.986 98 R HN 0.722 nan 8.270 nan 0.000 0.448 99 L N 5.724 126.992 121.223 0.075 0.000 2.276 99 L HA 0.341 4.682 4.340 0.001 0.000 0.286 99 L C -0.634 176.415 176.870 0.297 0.000 1.061 99 L CA -0.345 54.580 54.840 0.143 0.000 0.807 99 L CB 0.718 42.883 42.059 0.177 0.000 1.177 99 L HN 0.610 nan 8.230 nan 0.000 0.429 100 Y N 3.166 123.343 120.300 -0.206 0.000 2.669 100 Y HA 0.517 5.068 4.550 0.002 0.000 0.335 100 Y C -0.769 174.204 175.900 -1.545 0.000 1.116 100 Y CA -0.962 56.701 58.100 -0.728 0.000 1.081 100 Y CB 1.857 40.011 38.460 -0.509 0.000 1.297 100 Y HN 0.422 nan 8.280 nan 0.000 0.484 101 Y N -0.560 118.511 120.300 -2.048 0.000 2.598 101 Y HA 0.869 5.420 4.550 0.001 0.000 0.340 101 Y C 0.182 175.591 175.900 -0.818 0.000 1.038 101 Y CA -0.747 56.325 58.100 -1.714 0.000 1.100 101 Y CB 1.255 38.513 38.460 -2.003 0.000 1.281 101 Y HN 0.605 nan 8.280 nan 0.000 0.488 102 G N -0.132 108.574 108.800 -0.155 0.000 2.529 102 G HA2 -0.005 3.956 3.960 0.001 0.000 0.220 102 G HA3 -0.005 3.956 3.960 0.001 0.000 0.220 102 G C 0.243 175.156 174.900 0.023 0.000 1.976 102 G CA -0.109 45.023 45.100 0.054 0.000 0.789 102 G HN 0.618 nan 8.290 nan 0.000 0.695 103 Y N 0.871 121.201 120.300 0.049 0.000 2.337 103 Y HA 0.269 4.819 4.550 0.001 0.000 0.293 103 Y C 2.302 178.076 175.900 -0.209 0.000 1.123 103 Y CA 0.941 59.020 58.100 -0.033 0.000 1.201 103 Y CB 0.393 38.858 38.460 0.009 0.000 1.011 103 Y HN 0.457 nan 8.280 nan 0.000 0.545 104 G N -3.014 105.693 108.800 -0.155 0.000 4.106 104 G HA2 -0.105 3.856 3.960 0.001 0.000 0.220 104 G HA3 -0.105 3.856 3.960 0.001 0.000 0.220 104 G C -0.702 173.919 174.900 -0.465 0.000 0.853 104 G CA -0.683 44.137 45.100 -0.467 0.000 0.920 104 G HN 0.157 nan 8.290 nan 0.000 0.715 105 Y N 0.362 120.653 120.300 -0.015 0.000 2.341 105 Y HA 0.589 5.139 4.550 0.001 0.000 0.340 105 Y C 0.179 176.082 175.900 0.005 0.000 0.997 105 Y CA -1.325 56.807 58.100 0.054 0.000 1.149 105 Y CB 0.687 39.185 38.460 0.064 0.000 1.171 105 Y HN 0.129 nan 8.280 nan 0.000 0.494 106 W N 4.381 125.611 121.300 -0.116 0.000 2.218 106 W HA 0.264 4.924 4.660 0.001 0.000 0.326 106 W C -0.261 176.107 176.519 -0.251 0.000 1.276 106 W CA -0.669 56.480 57.345 -0.327 0.000 1.210 106 W CB 0.021 29.213 29.460 -0.447 0.000 1.143 106 W HN 0.461 nan 8.180 nan 0.000 0.563 107 Y N -0.141 120.169 120.300 0.018 0.000 2.699 107 Y HA 0.782 5.332 4.550 0.001 0.000 0.326 107 Y C -0.975 174.840 175.900 -0.142 0.000 1.141 107 Y CA -3.150 54.960 58.100 0.017 0.000 1.246 107 Y CB 0.291 38.810 38.460 0.098 0.000 1.426 107 Y HN 0.165 nan 8.280 nan 0.000 0.559 108 F N 0.945 121.163 119.950 0.447 0.000 2.361 108 F HA 0.312 4.839 4.527 0.001 0.000 0.364 108 F C 0.583 176.599 175.800 0.360 0.000 1.117 108 F CA -0.593 57.559 58.000 0.254 0.000 1.071 108 F CB 1.215 40.229 39.000 0.024 0.000 1.188 108 F HN 0.658 nan 8.300 nan 0.000 0.464 109 D N 1.929 122.553 120.400 0.373 0.000 2.121 109 D HA 0.019 4.659 4.640 0.001 0.000 0.209 109 D C -0.163 176.234 176.300 0.163 0.000 0.981 109 D CA 1.302 55.456 54.000 0.257 0.000 0.875 109 D CB 0.395 41.273 40.800 0.130 0.000 1.016 109 D HN 0.126 nan 8.370 nan 0.000 0.452 110 V N 1.126 121.053 119.914 0.022 0.000 2.384 110 V HA 0.304 4.425 4.120 0.001 0.000 0.287 110 V C -0.892 175.242 176.094 0.067 0.000 1.020 110 V CA -0.746 61.568 62.300 0.024 0.000 0.850 110 V CB 1.156 32.874 31.823 -0.175 0.000 0.987 110 V HN 0.198 nan 8.190 nan 0.000 0.436 111 W N 2.857 124.107 121.300 -0.084 0.000 2.376 111 W HA 0.677 5.338 4.660 0.000 0.000 0.322 111 W C 0.966 177.470 176.519 -0.025 0.000 1.160 111 W CA -0.097 57.203 57.345 -0.076 0.000 1.218 111 W CB 0.943 30.283 29.460 -0.201 0.000 1.205 111 W HN 0.755 nan 8.180 nan 0.000 0.559 112 G N 0.625 109.572 108.800 0.244 0.000 2.570 112 G HA2 0.398 4.359 3.960 0.001 0.000 0.276 112 G HA3 0.398 4.359 3.960 0.001 0.000 0.276 112 G C 0.671 175.763 174.900 0.319 0.000 1.346 112 G CA 0.040 45.275 45.100 0.224 0.000 1.034 112 G HN 0.648 nan 8.290 nan 0.000 0.512 113 A N -1.816 121.151 122.820 0.245 0.000 1.943 113 A HA 0.562 4.883 4.320 0.001 0.000 0.213 113 A C 1.445 179.188 177.584 0.264 0.000 1.181 113 A CA 1.617 53.794 52.037 0.233 0.000 0.653 113 A CB -0.724 18.355 19.000 0.132 0.000 0.833 113 A HN 2.551 nan 8.150 nan 0.000 0.451 114 G N -1.945 106.976 108.800 0.201 0.000 2.697 114 G HA2 0.219 4.180 3.960 0.001 0.000 0.686 114 G HA3 0.219 4.180 3.960 0.001 0.000 0.686 114 G C -0.469 174.459 174.900 0.046 0.000 1.179 114 G CA -0.468 44.665 45.100 0.055 0.000 0.765 114 G HN 0.832 nan 8.290 nan 0.000 0.649 115 T N 0.693 115.286 114.554 0.065 0.000 2.912 115 T HA 0.784 5.135 4.350 0.001 0.000 0.288 115 T C 0.183 174.907 174.700 0.040 0.000 1.030 115 T CA -0.329 61.800 62.100 0.048 0.000 1.020 115 T CB 1.939 70.845 68.868 0.064 0.000 1.056 115 T HN 0.828 nan 8.240 nan 0.000 0.480 116 T N 1.769 116.327 114.554 0.007 0.000 2.795 116 T HA 0.516 4.866 4.350 0.001 0.000 0.282 116 T C -0.307 174.400 174.700 0.010 0.000 0.980 116 T CA -0.591 61.516 62.100 0.012 0.000 1.012 116 T CB 0.931 69.779 68.868 -0.034 0.000 0.936 116 T HN 0.396 nan 8.240 nan 0.000 0.457 117 V N 4.359 124.308 119.914 0.057 0.000 2.304 117 V HA 0.332 4.453 4.120 0.001 0.000 0.278 117 V C 0.186 176.306 176.094 0.042 0.000 1.018 117 V CA -0.769 61.540 62.300 0.016 0.000 0.814 117 V CB 1.030 32.822 31.823 -0.051 0.000 1.021 117 V HN 1.018 nan 8.190 nan 0.000 0.440 118 T N 3.982 118.543 114.554 0.012 0.000 2.795 118 T HA 0.466 4.817 4.350 0.001 0.000 0.282 118 T C 0.024 174.762 174.700 0.063 0.000 0.980 118 T CA -0.438 61.681 62.100 0.031 0.000 1.012 118 T CB 1.697 70.544 68.868 -0.035 0.000 0.936 118 T HN 0.289 nan 8.240 nan 0.000 0.457 119 V N 2.986 122.951 119.914 0.085 0.000 2.247 119 V HA 0.559 4.679 4.120 0.001 0.000 0.262 119 V C 0.291 176.458 176.094 0.121 0.000 1.096 119 V CA -0.426 61.924 62.300 0.084 0.000 0.895 119 V CB 0.099 31.958 31.823 0.059 0.000 1.141 119 V HN 0.930 nan 8.190 nan 0.000 0.478 120 S N 2.231 118.032 115.700 0.168 0.000 2.627 120 S HA 0.506 4.976 4.470 0.001 0.000 0.283 120 S C 0.882 175.564 174.600 0.137 0.000 1.127 120 S CA -0.311 58.003 58.200 0.191 0.000 0.863 120 S CB 2.468 65.891 63.200 0.372 0.000 1.121 120 S HN 0.486 nan 8.310 nan 0.000 0.479 121 S N 1.208 116.946 115.700 0.063 0.000 2.558 121 S HA 0.336 4.807 4.470 0.001 0.000 0.217 121 S C 0.936 175.530 174.600 -0.010 0.000 0.975 121 S CA 0.256 58.469 58.200 0.023 0.000 0.912 121 S CB -0.193 63.005 63.200 -0.004 0.000 0.776 121 S HN 0.852 nan 8.310 nan 0.000 0.526 122 A N 1.972 124.750 122.820 -0.069 0.000 2.364 122 A HA 0.326 4.646 4.320 0.001 0.000 0.258 122 A C 0.285 177.839 177.584 -0.051 0.000 1.131 122 A CA 0.182 52.090 52.037 -0.214 0.000 0.800 122 A CB 0.181 18.721 19.000 -0.765 0.000 1.086 122 A HN 0.357 nan 8.150 nan 0.000 0.508 123 K N -0.162 120.196 120.400 -0.070 0.000 2.164 123 K HA 0.426 4.747 4.320 0.001 0.000 0.258 123 K C -0.731 175.956 176.600 0.146 0.000 0.951 123 K CA -0.286 56.026 56.287 0.042 0.000 0.844 123 K CB 1.609 34.112 32.500 0.006 0.000 1.099 123 K HN 0.596 nan 8.250 nan 0.000 0.435 124 T N 2.560 117.223 114.554 0.181 0.000 2.765 124 T HA 0.042 4.393 4.350 0.001 0.000 0.284 124 T C -0.283 174.529 174.700 0.187 0.000 0.946 124 T CA 0.246 62.488 62.100 0.238 0.000 1.185 124 T CB -0.129 68.855 68.868 0.193 0.000 0.887 124 T HN 0.427 nan 8.240 nan 0.000 0.532 125 T N 7.070 121.751 114.554 0.211 0.000 2.842 125 T HA 0.344 4.695 4.350 0.001 0.000 0.308 125 T C -2.495 172.209 174.700 0.007 0.000 1.041 125 T CA -1.589 60.581 62.100 0.116 0.000 0.964 125 T CB 1.150 70.093 68.868 0.125 0.000 0.972 125 T HN 0.279 nan 8.240 nan 0.000 0.460 126 P HA 0.141 nan 4.420 nan 0.000 0.262 126 P C -2.290 174.965 177.300 -0.075 0.000 1.199 126 P CA -1.106 61.954 63.100 -0.068 0.000 0.763 126 P CB -0.261 31.446 31.700 0.011 0.000 0.790 127 P HA 0.072 nan 4.420 nan 0.000 0.272 127 P C -0.435 176.815 177.300 -0.083 0.000 1.254 127 P CA 0.027 63.100 63.100 -0.046 0.000 0.795 127 P CB 0.555 32.175 31.700 -0.133 0.000 1.022 128 S N -0.596 115.036 115.700 -0.114 0.000 2.502 128 S HA 0.455 4.926 4.470 0.001 0.000 0.304 128 S C -0.428 173.813 174.600 -0.598 0.000 1.097 128 S CA -0.631 57.367 58.200 -0.336 0.000 1.045 128 S CB 1.253 64.280 63.200 -0.288 0.000 1.019 128 S HN 0.186 nan 8.310 nan 0.000 0.481 129 V N 3.767 123.289 119.914 -0.654 0.000 2.459 129 V HA 0.536 4.657 4.120 0.001 0.000 0.295 129 V C -1.554 174.210 176.094 -0.550 0.000 1.029 129 V CA -0.659 61.344 62.300 -0.495 0.000 0.874 129 V CB 0.808 32.483 31.823 -0.247 0.000 0.985 129 V HN 0.842 nan 8.190 nan 0.000 0.438 130 Y N 5.207 125.524 120.300 0.028 0.000 2.373 130 Y HA 0.499 5.050 4.550 0.001 0.000 0.336 130 Y C -2.406 173.523 175.900 0.048 0.000 0.979 130 Y CA -3.157 54.965 58.100 0.037 0.000 1.080 130 Y CB 2.262 40.746 38.460 0.041 0.000 1.190 130 Y HN 0.423 nan 8.280 nan 0.000 0.446 131 P HA 0.175 nan 4.420 nan 0.000 0.273 131 P C -0.654 176.735 177.300 0.148 0.000 1.428 131 P CA -0.005 63.187 63.100 0.153 0.000 0.995 131 P CB 0.315 32.098 31.700 0.137 0.000 1.286 132 L N 3.041 124.350 121.223 0.144 0.000 2.433 132 L HA 0.357 4.698 4.340 0.001 0.000 0.284 132 L C 1.042 177.953 176.870 0.068 0.000 1.120 132 L CA -0.225 54.676 54.840 0.103 0.000 0.879 132 L CB 0.008 42.125 42.059 0.097 0.000 1.232 132 L HN 0.317 nan 8.230 nan 0.000 0.454 133 A N 5.616 128.478 122.820 0.071 0.000 2.299 133 A HA 0.902 5.222 4.320 0.001 0.000 0.332 133 A C -2.380 175.236 177.584 0.054 0.000 1.131 133 A CA -1.487 50.581 52.037 0.051 0.000 0.844 133 A CB 0.558 19.658 19.000 0.166 0.000 1.251 133 A HN 0.427 nan 8.150 nan 0.000 0.486 134 P HA 0.393 nan 4.420 nan 0.000 0.274 134 P C 0.408 177.768 177.300 0.101 0.000 1.231 134 P CA -0.007 63.132 63.100 0.066 0.000 0.790 134 P CB 0.581 32.324 31.700 0.072 0.000 0.951 135 G N 0.138 108.980 108.800 0.071 0.000 2.636 135 G HA2 0.094 4.054 3.960 0.001 0.000 0.246 135 G HA3 0.094 4.054 3.960 0.001 0.000 0.246 135 G C 0.699 175.642 174.900 0.072 0.000 1.216 135 G CA -0.451 44.688 45.100 0.065 0.000 0.854 135 G HN 0.421 nan 8.290 nan 0.000 0.572 136 S N 0.009 115.744 115.700 0.059 0.000 2.723 136 S HA 0.148 4.618 4.470 0.001 0.000 0.231 136 S C 1.438 176.063 174.600 0.041 0.000 0.967 136 S CA 0.644 58.874 58.200 0.051 0.000 0.958 136 S CB 0.014 63.238 63.200 0.039 0.000 0.778 136 S HN 0.888 nan 8.310 nan 0.000 0.537 137 A N 0.529 123.373 122.820 0.041 0.000 2.610 137 A HA 0.713 5.033 4.320 0.001 0.000 0.290 137 A C 0.348 177.954 177.584 0.036 0.000 1.001 137 A CA -0.325 51.732 52.037 0.033 0.000 1.004 137 A CB 0.228 19.243 19.000 0.025 0.000 1.220 137 A HN 0.343 nan 8.150 nan 0.000 0.507 138 A N 0.605 123.455 122.820 0.049 0.000 2.260 138 A HA 0.660 4.981 4.320 0.001 0.000 0.308 138 A C 0.565 178.181 177.584 0.053 0.000 1.254 138 A CA 0.190 52.258 52.037 0.052 0.000 0.874 138 A CB 0.296 19.338 19.000 0.070 0.000 1.153 138 A HN 1.344 nan 8.150 nan 0.000 0.527 139 A N 3.214 126.058 122.820 0.040 0.000 2.990 139 A HA 0.527 4.847 4.320 0.001 0.000 0.282 139 A C 0.936 178.546 177.584 0.043 0.000 1.688 139 A CA 0.234 52.293 52.037 0.037 0.000 1.391 139 A CB -1.025 17.991 19.000 0.026 0.000 1.112 139 A HN 1.908 nan 8.150 nan 0.000 0.588 140 A N 1.972 124.829 122.820 0.061 0.000 2.517 140 A HA 0.443 4.764 4.320 0.001 0.000 0.284 140 A C 1.086 178.704 177.584 0.056 0.000 1.195 140 A CA 0.646 52.728 52.037 0.075 0.000 0.873 140 A CB -0.822 18.249 19.000 0.117 0.000 1.055 140 A HN 1.528 nan 8.150 nan 0.000 0.538 141 A N 2.708 125.554 122.820 0.043 0.000 2.301 141 A HA 0.559 4.880 4.320 0.001 0.000 0.287 141 A C 1.754 179.357 177.584 0.033 0.000 1.274 141 A CA 0.331 52.387 52.037 0.031 0.000 0.865 141 A CB -0.465 18.547 19.000 0.022 0.000 1.324 141 A HN 1.100 nan 8.150 nan 0.000 0.508 142 S N -0.724 114.990 115.700 0.024 0.000 2.429 142 S HA -0.203 4.268 4.470 0.001 0.000 0.251 142 S C 0.699 175.314 174.600 0.025 0.000 1.104 142 S CA 1.986 60.199 58.200 0.022 0.000 1.130 142 S CB -0.457 62.752 63.200 0.014 0.000 1.000 142 S HN 0.577 nan 8.310 nan 0.000 0.449 143 M N 0.416 120.028 119.600 0.020 0.000 2.326 143 M HA 0.416 4.897 4.480 0.001 0.000 0.292 143 M C -1.310 174.994 176.300 0.008 0.000 1.081 143 M CA -0.275 55.033 55.300 0.013 0.000 0.919 143 M CB 2.470 35.068 32.600 -0.003 0.000 1.634 143 M HN 0.012 nan 8.290 nan 0.000 0.451 144 V N 4.112 124.032 119.914 0.010 0.000 2.370 144 V HA 0.444 4.565 4.120 0.001 0.000 0.279 144 V C -0.237 175.790 176.094 -0.110 0.000 1.029 144 V CA 0.074 62.365 62.300 -0.015 0.000 0.870 144 V CB 1.726 33.588 31.823 0.066 0.000 0.984 144 V HN 0.914 nan 8.190 nan 0.000 0.451 145 T N 8.951 123.439 114.554 -0.110 0.000 2.780 145 T HA 0.567 4.917 4.350 0.001 0.000 0.294 145 T C 0.009 174.589 174.700 -0.200 0.000 0.949 145 T CA -0.065 61.948 62.100 -0.145 0.000 1.074 145 T CB 0.621 69.439 68.868 -0.083 0.000 0.910 145 T HN 0.546 nan 8.240 nan 0.000 0.501 146 L N 1.544 122.600 121.223 -0.278 0.000 2.305 146 L HA 1.003 5.344 4.340 0.001 0.000 0.261 146 L C 0.712 177.476 176.870 -0.176 0.000 1.100 146 L CA -1.270 53.403 54.840 -0.278 0.000 1.073 146 L CB 1.319 43.105 42.059 -0.454 0.000 1.656 146 L HN 0.845 nan 8.230 nan 0.000 0.536 147 G N -0.930 107.868 108.800 -0.003 0.000 2.324 147 G HA2 0.413 4.373 3.960 0.001 0.000 0.293 147 G HA3 0.413 4.373 3.960 0.001 0.000 0.293 147 G C -1.889 173.269 174.900 0.429 0.000 1.297 147 G CA -0.128 45.132 45.100 0.267 0.000 0.853 147 G HN 1.018 nan 8.290 nan 0.000 0.535 148 c N -1.072 117.789 118.600 0.435 0.000 2.888 148 c HA 0.868 5.438 4.570 0.001 0.000 0.308 148 c C -0.545 173.663 174.090 0.197 0.000 1.213 148 c CA -1.108 55.362 56.329 0.235 0.000 1.461 148 c CB 0.711 43.275 42.510 0.088 0.000 1.934 148 c HN 1.442 nan 8.230 nan 0.000 0.474 149 L N 3.085 124.417 121.223 0.182 0.000 2.334 149 L HA 0.842 5.182 4.340 0.001 0.000 0.277 149 L C -0.538 176.419 176.870 0.145 0.000 1.075 149 L CA -0.042 54.916 54.840 0.196 0.000 0.804 149 L CB 1.547 43.758 42.059 0.253 0.000 1.174 149 L HN 0.739 nan 8.230 nan 0.000 0.438 150 V N 5.571 125.578 119.914 0.155 0.000 2.419 150 V HA 0.483 4.604 4.120 0.001 0.000 0.287 150 V C -0.380 175.854 176.094 0.233 0.000 1.017 150 V CA -0.698 61.676 62.300 0.124 0.000 0.844 150 V CB 1.045 32.929 31.823 0.102 0.000 1.011 150 V HN 0.886 nan 8.190 nan 0.000 0.429 151 K N 2.599 123.128 120.400 0.214 0.000 2.395 151 K HA 0.831 5.152 4.320 0.001 0.000 0.247 151 K C 0.288 177.011 176.600 0.205 0.000 0.973 151 K CA -0.188 56.234 56.287 0.226 0.000 0.828 151 K CB 2.325 34.957 32.500 0.220 0.000 1.272 151 K HN 1.175 nan 8.250 nan 0.000 0.439 152 G N 1.982 110.856 108.800 0.124 0.000 2.415 152 G HA2 -0.226 3.735 3.960 0.001 0.000 0.283 152 G HA3 -0.226 3.735 3.960 0.001 0.000 0.283 152 G C -0.984 174.006 174.900 0.149 0.000 1.014 152 G CA 0.774 45.925 45.100 0.085 0.000 1.323 152 G HN 0.885 nan 8.290 nan 0.000 0.502 153 Y N -0.954 119.406 120.300 0.100 0.000 2.597 153 Y HA 0.863 5.413 4.550 0.001 0.000 0.340 153 Y C -1.046 175.041 175.900 0.311 0.000 1.097 153 Y CA -3.230 54.901 58.100 0.052 0.000 1.037 153 Y CB 1.328 39.692 38.460 -0.159 0.000 1.305 153 Y HN 0.585 nan 8.280 nan 0.000 0.463 154 F N 3.496 123.611 119.950 0.276 0.000 2.635 154 F HA 0.673 5.201 4.527 0.001 0.000 0.314 154 F C -2.703 173.332 175.800 0.392 0.000 1.119 154 F CA -1.895 56.307 58.000 0.338 0.000 1.000 154 F CB 2.406 41.502 39.000 0.160 0.000 1.278 154 F HN 0.429 nan 8.300 nan 0.000 0.446 155 P HA 0.244 nan 4.420 nan 0.000 0.335 155 P C -0.831 176.434 177.300 -0.058 0.000 1.388 155 P CA 0.112 62.884 63.100 -0.546 0.000 0.859 155 P CB 0.703 32.059 31.700 -0.572 0.000 2.107 156 E N -0.486 119.571 120.200 -0.237 0.000 2.250 156 E HA 0.408 4.759 4.350 0.001 0.000 0.265 156 E C -1.945 174.596 176.600 -0.099 0.000 1.033 156 E CA -1.416 54.875 56.400 -0.183 0.000 0.888 156 E CB 0.344 29.827 29.700 -0.361 0.000 1.151 156 E HN 0.331 nan 8.360 nan 0.000 0.412 157 P HA 0.407 nan 4.420 nan 0.000 0.348 157 P C -0.853 176.402 177.300 -0.074 0.000 1.239 157 P CA -0.481 62.587 63.100 -0.055 0.000 0.783 157 P CB 0.741 32.404 31.700 -0.062 0.000 1.515 158 V N -4.894 114.959 119.914 -0.102 0.000 3.159 158 V HA 0.897 5.017 4.120 0.001 0.000 0.308 158 V C -1.123 174.920 176.094 -0.085 0.000 1.190 158 V CA -0.798 61.413 62.300 -0.148 0.000 1.037 158 V CB 1.293 32.928 31.823 -0.313 0.000 1.060 158 V HN 0.707 nan 8.190 nan 0.000 0.437 159 T N -0.411 114.094 114.554 -0.082 0.000 2.847 159 T HA 0.733 5.083 4.350 0.001 0.000 0.291 159 T C -0.656 174.008 174.700 -0.059 0.000 0.998 159 T CA -0.582 61.488 62.100 -0.051 0.000 0.967 159 T CB 1.002 69.845 68.868 -0.042 0.000 0.954 159 T HN 0.921 nan 8.240 nan 0.000 0.441 160 V N 4.264 124.161 119.914 -0.029 0.000 2.407 160 V HA 0.717 4.837 4.120 0.001 0.000 0.278 160 V C 0.781 176.872 176.094 -0.005 0.000 1.037 160 V CA -0.510 61.763 62.300 -0.044 0.000 0.900 160 V CB 1.073 32.918 31.823 0.037 0.000 0.983 160 V HN 1.187 nan 8.190 nan 0.000 0.459 161 T N 0.636 115.136 114.554 -0.089 0.000 2.916 161 T HA 0.692 5.043 4.350 0.001 0.000 0.292 161 T C -1.418 173.214 174.700 -0.113 0.000 1.064 161 T CA -0.737 61.365 62.100 0.004 0.000 1.011 161 T CB 1.762 70.625 68.868 -0.009 0.000 1.152 161 T HN 0.431 nan 8.240 nan 0.000 0.510 162 W N 1.457 122.747 121.300 -0.017 0.000 2.411 162 W HA 0.540 5.200 4.660 0.000 0.000 0.317 162 W C -0.145 176.372 176.519 -0.004 0.000 1.030 162 W CA -0.480 56.859 57.345 -0.010 0.000 1.239 162 W CB 0.621 30.071 29.460 -0.016 0.000 1.304 162 W HN 0.810 nan 8.180 nan 0.000 0.437 163 N N 2.558 121.333 118.700 0.126 0.000 2.671 163 N HA -0.232 4.508 4.740 0.001 0.000 0.261 163 N C 0.456 175.996 175.510 0.051 0.000 1.053 163 N CA 1.471 54.569 53.050 0.081 0.000 0.732 163 N CB -1.504 37.053 38.487 0.116 0.000 0.887 163 N HN 0.586 nan 8.380 nan 0.000 0.546 164 S N -2.362 113.346 115.700 0.012 0.000 3.179 164 S HA -0.251 4.219 4.470 0.001 0.000 0.318 164 S C 1.444 176.057 174.600 0.022 0.000 1.261 164 S CA 2.431 60.633 58.200 0.005 0.000 1.003 164 S CB -1.195 62.007 63.200 0.004 0.000 1.094 164 S HN 1.617 nan 8.310 nan 0.000 0.661 165 G N -0.603 108.227 108.800 0.049 0.000 2.284 165 G HA2 -0.243 3.717 3.960 0.001 0.000 0.201 165 G HA3 -0.243 3.717 3.960 0.001 0.000 0.201 165 G C 0.783 175.715 174.900 0.054 0.000 0.998 165 G CA 0.665 45.797 45.100 0.054 0.000 0.651 165 G HN 1.514 nan 8.290 nan 0.000 0.489 166 S N -0.677 115.056 115.700 0.055 0.000 2.537 166 S HA 0.285 4.755 4.470 0.001 0.000 0.240 166 S C 0.920 175.551 174.600 0.052 0.000 0.981 166 S CA 1.283 59.511 58.200 0.046 0.000 0.948 166 S CB 0.135 63.362 63.200 0.044 0.000 0.759 166 S HN 0.875 nan 8.310 nan 0.000 0.531 167 L N 1.182 122.452 121.223 0.079 0.000 2.445 167 L HA 0.729 5.069 4.340 0.001 0.000 0.252 167 L C 0.647 177.549 176.870 0.054 0.000 1.105 167 L CA -0.438 54.442 54.840 0.067 0.000 0.943 167 L CB 0.301 42.426 42.059 0.110 0.000 1.277 167 L HN 0.166 nan 8.230 nan 0.000 0.465 168 A N 2.762 125.589 122.820 0.012 0.000 1.887 168 A HA 0.572 4.893 4.320 0.001 0.000 0.210 168 A C 1.217 178.763 177.584 -0.064 0.000 1.221 168 A CA 0.658 52.689 52.037 -0.010 0.000 0.635 168 A CB -0.358 18.635 19.000 -0.012 0.000 0.881 168 A HN 0.603 nan 8.150 nan 0.000 0.456 169 A N -1.051 121.728 122.820 -0.068 0.000 2.462 169 A HA 0.448 4.768 4.320 0.001 0.000 0.243 169 A C 1.436 178.941 177.584 -0.132 0.000 1.076 169 A CA 0.593 52.571 52.037 -0.098 0.000 0.773 169 A CB -0.691 18.268 19.000 -0.068 0.000 1.010 169 A HN 2.173 nan 8.150 nan 0.000 0.493 170 G N 0.344 109.040 108.800 -0.173 0.000 2.141 170 G HA2 -0.087 3.874 3.960 0.001 0.000 0.242 170 G HA3 -0.087 3.874 3.960 0.001 0.000 0.242 170 G C -0.026 174.721 174.900 -0.255 0.000 0.982 170 G CA 0.110 45.102 45.100 -0.179 0.000 0.662 170 G HN 1.474 nan 8.290 nan 0.000 0.527 171 V N 0.873 120.590 119.914 -0.328 0.000 2.495 171 V HA 0.673 4.794 4.120 0.001 0.000 0.298 171 V C -0.212 175.625 176.094 -0.430 0.000 1.031 171 V CA -0.923 61.181 62.300 -0.327 0.000 0.871 171 V CB 1.690 33.363 31.823 -0.249 0.000 0.988 171 V HN 0.386 nan 8.190 nan 0.000 0.432 172 H N 1.316 120.271 119.070 -0.192 0.000 2.489 172 H HA 0.649 5.206 4.556 0.001 0.000 0.343 172 H C -0.314 174.818 175.328 -0.327 0.000 1.086 172 H CA -0.402 55.451 56.048 -0.325 0.000 1.198 172 H CB 1.718 31.178 29.762 -0.503 0.000 1.490 172 H HN 0.605 nan 8.280 nan 0.000 0.504 173 T N 4.163 118.592 114.554 -0.209 0.000 2.842 173 T HA 0.280 4.631 4.350 0.001 0.000 0.308 173 T C -0.421 174.208 174.700 -0.119 0.000 1.041 173 T CA -0.732 61.334 62.100 -0.058 0.000 0.964 173 T CB -0.152 68.743 68.868 0.044 0.000 0.972 173 T HN 0.261 nan 8.240 nan 0.000 0.460 174 F N 3.631 123.651 119.950 0.118 0.000 2.456 174 F HA 0.340 4.867 4.527 0.001 0.000 0.358 174 F C -1.685 174.172 175.800 0.095 0.000 1.095 174 F CA -2.343 55.715 58.000 0.096 0.000 1.216 174 F CB -0.078 38.973 39.000 0.084 0.000 1.125 174 F HN 0.306 nan 8.300 nan 0.000 0.549 175 P HA 0.003 nan 4.420 nan 0.000 0.264 175 P C -0.745 176.665 177.300 0.183 0.000 1.179 175 P CA -0.103 63.092 63.100 0.159 0.000 0.763 175 P CB 0.439 32.215 31.700 0.127 0.000 0.806 176 A N 3.271 126.188 122.820 0.162 0.000 2.492 176 A HA 0.369 4.689 4.320 0.001 0.000 0.254 176 A C 0.295 178.004 177.584 0.208 0.000 1.091 176 A CA -0.327 51.827 52.037 0.195 0.000 0.768 176 A CB -0.447 18.649 19.000 0.161 0.000 1.028 176 A HN 0.458 nan 8.150 nan 0.000 0.498 177 V N 2.229 122.257 119.914 0.189 0.000 2.465 177 V HA 0.586 4.706 4.120 0.001 0.000 0.279 177 V C 0.013 176.191 176.094 0.140 0.000 1.045 177 V CA -0.993 61.398 62.300 0.152 0.000 0.938 177 V CB 0.858 32.736 31.823 0.091 0.000 0.986 177 V HN 0.846 nan 8.190 nan 0.000 0.467 178 L N 3.970 125.250 121.223 0.096 0.000 2.331 178 L HA 0.501 4.841 4.340 0.001 0.000 0.278 178 L C -0.105 176.710 176.870 -0.091 0.000 1.106 178 L CA 0.683 55.459 54.840 -0.107 0.000 0.824 178 L CB 0.707 42.675 42.059 -0.153 0.000 1.142 178 L HN 0.959 nan 8.230 nan 0.000 0.443 179 Q N 5.124 124.844 119.800 -0.133 0.000 2.295 179 Q HA 0.478 4.819 4.340 0.001 0.000 0.259 179 Q C -0.330 175.604 176.000 -0.110 0.000 0.966 179 Q CA -0.016 55.734 55.803 -0.089 0.000 0.763 179 Q CB 1.718 30.427 28.738 -0.048 0.000 1.283 179 Q HN 1.092 nan 8.270 nan 0.000 0.445 180 A N 3.072 125.831 122.820 -0.101 0.000 2.578 180 A HA -0.092 4.228 4.320 0.001 0.000 0.298 180 A C 0.817 178.311 177.584 -0.151 0.000 1.472 180 A CA 1.300 53.275 52.037 -0.104 0.000 0.734 180 A CB -2.083 16.870 19.000 -0.078 0.000 1.091 180 A HN 2.034 nan 8.150 nan 0.000 0.426 181 A N -2.659 120.047 122.820 -0.189 0.000 2.860 181 A HA -0.075 4.246 4.320 0.001 0.000 0.267 181 A C 0.268 177.647 177.584 -0.342 0.000 1.421 181 A CA 1.870 53.736 52.037 -0.285 0.000 0.831 181 A CB -1.996 16.817 19.000 -0.313 0.000 1.041 181 A HN 1.947 nan 8.150 nan 0.000 0.623 182 L N -2.769 118.291 121.223 -0.272 0.000 2.469 182 L HA 0.714 5.054 4.340 0.001 0.000 0.256 182 L C -0.317 176.320 176.870 -0.388 0.000 1.006 182 L CA -1.143 53.571 54.840 -0.211 0.000 0.832 182 L CB 1.682 43.673 42.059 -0.115 0.000 1.421 182 L HN 0.284 nan 8.230 nan 0.000 0.410 183 Y N -0.656 119.473 120.300 -0.286 0.000 2.496 183 Y HA 0.704 5.255 4.550 0.001 0.000 0.331 183 Y C -0.004 175.628 175.900 -0.447 0.000 1.140 183 Y CA -0.539 57.282 58.100 -0.466 0.000 1.166 183 Y CB 2.324 40.290 38.460 -0.824 0.000 1.249 183 Y HN 0.319 nan 8.280 nan 0.000 0.479 184 T N 3.320 117.879 114.554 0.008 0.000 3.172 184 T HA 0.579 4.930 4.350 0.001 0.000 0.320 184 T C -1.677 173.144 174.700 0.201 0.000 1.085 184 T CA -0.710 61.464 62.100 0.124 0.000 1.052 184 T CB 0.962 69.881 68.868 0.086 0.000 1.107 184 T HN 0.544 nan 8.240 nan 0.000 0.458 185 L N 0.584 121.969 121.223 0.269 0.000 2.479 185 L HA 1.042 5.382 4.340 0.001 0.000 0.255 185 L C -0.365 176.645 176.870 0.233 0.000 1.026 185 L CA -0.783 54.208 54.840 0.250 0.000 0.842 185 L CB 1.885 44.116 42.059 0.286 0.000 1.444 185 L HN 0.632 nan 8.230 nan 0.000 0.409 186 S N -0.176 115.673 115.700 0.249 0.000 2.709 186 S HA 0.921 5.392 4.470 0.001 0.000 0.302 186 S C -0.589 174.251 174.600 0.399 0.000 1.127 186 S CA -0.361 57.996 58.200 0.262 0.000 0.905 186 S CB 1.540 64.845 63.200 0.174 0.000 1.151 186 S HN 1.151 nan 8.310 nan 0.000 0.510 187 S N 0.552 116.491 115.700 0.399 0.000 2.572 187 S HA 0.632 5.103 4.470 0.001 0.000 0.274 187 S C -1.201 173.643 174.600 0.406 0.000 1.150 187 S CA -0.517 57.950 58.200 0.445 0.000 0.944 187 S CB 1.204 64.678 63.200 0.456 0.000 1.071 187 S HN 1.352 nan 8.310 nan 0.000 0.479 188 S N 3.829 119.698 115.700 0.281 0.000 2.520 188 S HA 0.574 5.045 4.470 0.001 0.000 0.324 188 S C -0.122 174.348 174.600 -0.218 0.000 1.069 188 S CA -0.639 57.605 58.200 0.073 0.000 1.121 188 S CB 0.972 64.283 63.200 0.185 0.000 0.971 188 S HN 0.777 nan 8.310 nan 0.000 0.463 189 V N 4.004 123.503 119.914 -0.693 0.000 2.881 189 V HA 0.573 4.693 4.120 0.001 0.000 0.303 189 V C -0.203 175.623 176.094 -0.446 0.000 1.070 189 V CA 0.395 62.186 62.300 -0.849 0.000 1.074 189 V CB 1.453 32.345 31.823 -1.553 0.000 1.012 189 V HN 1.063 nan 8.190 nan 0.000 0.482 190 T N 5.885 120.251 114.554 -0.313 0.000 2.879 190 T HA 0.658 5.008 4.350 0.001 0.000 0.290 190 T C -0.714 173.886 174.700 -0.166 0.000 0.993 190 T CA -0.363 61.621 62.100 -0.194 0.000 0.975 190 T CB 1.367 70.178 68.868 -0.096 0.000 0.981 190 T HN 0.971 nan 8.240 nan 0.000 0.439 191 V N 0.707 120.539 119.914 -0.137 0.000 3.078 191 V HA 0.802 4.923 4.120 0.001 0.000 0.311 191 V C -3.134 172.948 176.094 -0.020 0.000 1.138 191 V CA -3.394 58.860 62.300 -0.075 0.000 1.007 191 V CB 1.709 33.491 31.823 -0.069 0.000 1.045 191 V HN 0.484 nan 8.190 nan 0.000 0.432 192 P HA 0.178 nan 4.420 nan 0.000 0.269 192 P C 0.856 178.205 177.300 0.083 0.000 1.209 192 P CA 0.286 63.409 63.100 0.038 0.000 0.776 192 P CB 0.858 32.581 31.700 0.038 0.000 0.876 193 S N 1.220 116.970 115.700 0.083 0.000 2.423 193 S HA -0.109 4.362 4.470 0.001 0.000 0.231 193 S C 1.642 176.313 174.600 0.118 0.000 1.014 193 S CA 1.662 59.937 58.200 0.124 0.000 0.965 193 S CB -0.750 62.505 63.200 0.092 0.000 0.785 193 S HN 0.581 nan 8.310 nan 0.000 0.495 194 S N -0.106 115.643 115.700 0.081 0.000 2.481 194 S HA 0.044 4.514 4.470 0.001 0.000 0.231 194 S C 1.745 176.391 174.600 0.078 0.000 0.996 194 S CA 0.913 59.151 58.200 0.063 0.000 0.942 194 S CB -0.287 62.938 63.200 0.042 0.000 0.768 194 S HN 0.416 nan 8.310 nan 0.000 0.520 195 S N -0.467 115.302 115.700 0.114 0.000 2.501 195 S HA 0.229 4.699 4.470 0.001 0.000 0.220 195 S C -0.296 174.445 174.600 0.235 0.000 0.997 195 S CA -0.469 57.814 58.200 0.138 0.000 0.919 195 S CB -0.039 63.233 63.200 0.120 0.000 0.778 195 S HN 0.737 nan 8.310 nan 0.000 0.523 196 W N 0.867 122.177 121.300 0.017 0.000 3.372 196 W HA 0.460 5.120 4.660 0.000 0.000 0.315 196 W C -2.802 173.730 176.519 0.021 0.000 1.223 196 W CA -1.581 55.778 57.345 0.024 0.000 1.202 196 W CB 1.303 30.780 29.460 0.027 0.000 1.367 196 W HN -0.142 nan 8.180 nan 0.000 0.531 197 P HA -0.044 nan 4.420 nan 0.000 0.245 197 P C 1.248 178.214 177.300 -0.558 0.000 1.212 197 P CA 1.088 63.371 63.100 -1.362 0.000 0.774 197 P CB 0.088 31.040 31.700 -1.248 0.000 0.999 198 S N -1.943 113.615 115.700 -0.237 0.000 2.500 198 S HA -0.092 4.378 4.470 0.001 0.000 0.239 198 S C 0.700 175.275 174.600 -0.041 0.000 0.989 198 S CA 0.600 58.737 58.200 -0.105 0.000 0.951 198 S CB -0.488 62.687 63.200 -0.041 0.000 0.759 198 S HN 0.242 nan 8.310 nan 0.000 0.523 199 E N -0.244 119.959 120.200 0.006 0.000 2.433 199 E HA 0.407 4.757 4.350 0.001 0.000 0.273 199 E C -1.283 175.403 176.600 0.143 0.000 0.950 199 E CA -0.705 55.744 56.400 0.080 0.000 0.796 199 E CB 1.813 31.583 29.700 0.117 0.000 1.330 199 E HN 0.007 nan 8.360 nan 0.000 0.455 200 T N 1.149 115.783 114.554 0.132 0.000 2.769 200 T HA 0.236 4.586 4.350 0.001 0.000 0.293 200 T C -0.665 174.168 174.700 0.222 0.000 0.931 200 T CA -0.128 62.067 62.100 0.157 0.000 1.139 200 T CB 0.069 68.999 68.868 0.103 0.000 0.881 200 T HN 0.089 nan 8.240 nan 0.000 0.532 201 V N 5.155 125.251 119.914 0.303 0.000 2.376 201 V HA 0.459 4.579 4.120 0.001 0.000 0.287 201 V C 0.162 176.415 176.094 0.264 0.000 1.015 201 V CA -0.710 61.778 62.300 0.313 0.000 0.834 201 V CB 1.692 33.704 31.823 0.315 0.000 1.001 201 V HN 0.964 nan 8.190 nan 0.000 0.428 202 T N 3.083 117.751 114.554 0.191 0.000 2.893 202 T HA 0.477 4.828 4.350 0.001 0.000 0.291 202 T C -0.322 174.227 174.700 -0.252 0.000 1.028 202 T CA -0.542 61.566 62.100 0.012 0.000 0.995 202 T CB 1.668 70.532 68.868 -0.007 0.000 1.051 202 T HN 0.894 nan 8.240 nan 0.000 0.470 203 c N 1.818 120.077 118.600 -0.567 0.000 2.351 203 c HA 0.690 5.260 4.570 0.001 0.000 0.326 203 c C 0.008 173.769 174.090 -0.548 0.000 1.272 203 c CA -1.011 54.681 56.329 -1.061 0.000 1.650 203 c CB -0.825 40.733 42.510 -1.586 0.000 2.257 203 c HN 0.907 nan 8.230 nan 0.000 0.505 204 N N 2.614 121.028 118.700 -0.477 0.000 3.228 204 N HA 0.358 5.098 4.740 0.001 0.000 0.289 204 N C -0.372 175.003 175.510 -0.225 0.000 1.419 204 N CA -0.398 52.495 53.050 -0.262 0.000 1.088 204 N CB 0.861 39.244 38.487 -0.174 0.000 1.357 204 N HN 0.654 nan 8.380 nan 0.000 0.504 205 V N 0.873 120.649 119.914 -0.230 0.000 2.673 205 V HA 0.438 4.558 4.120 0.001 0.000 0.303 205 V C 0.579 176.595 176.094 -0.129 0.000 1.046 205 V CA -0.234 61.961 62.300 -0.175 0.000 1.126 205 V CB 0.539 32.259 31.823 -0.172 0.000 0.934 205 V HN 0.551 nan 8.190 nan 0.000 0.487 206 A N 3.818 126.572 122.820 -0.110 0.000 2.459 206 A HA 0.584 4.904 4.320 0.001 0.000 0.296 206 A C -0.868 176.681 177.584 -0.060 0.000 1.039 206 A CA -0.577 51.414 52.037 -0.076 0.000 0.698 206 A CB 1.198 20.155 19.000 -0.071 0.000 1.261 206 A HN 0.939 nan 8.150 nan 0.000 0.405 207 H N 5.413 124.394 119.070 -0.149 0.000 2.638 207 H HA 0.385 4.941 4.556 0.001 0.000 0.317 207 H C -2.236 173.039 175.328 -0.089 0.000 1.006 207 H CA -1.895 54.057 56.048 -0.161 0.000 1.222 207 H CB 2.365 32.017 29.762 -0.182 0.000 1.419 207 H HN 0.441 nan 8.280 nan 0.000 0.489 208 P HA 0.025 nan 4.420 nan 0.000 0.231 208 P C 1.015 178.117 177.300 -0.329 0.000 1.168 208 P CA 0.608 63.537 63.100 -0.285 0.000 0.779 208 P CB 0.399 31.979 31.700 -0.200 0.000 0.844 209 A N 1.110 123.552 122.820 -0.630 0.000 1.930 209 A HA -0.050 4.271 4.320 0.001 0.000 0.215 209 A C 2.193 179.724 177.584 -0.088 0.000 1.176 209 A CA 1.829 53.673 52.037 -0.321 0.000 0.632 209 A CB -1.063 17.787 19.000 -0.251 0.000 0.819 209 A HN 0.352 nan 8.150 nan 0.000 0.445 210 S N -2.190 113.519 115.700 0.015 0.000 2.540 210 S HA 0.266 4.736 4.470 0.001 0.000 0.218 210 S C 0.750 175.402 174.600 0.087 0.000 0.977 210 S CA 0.857 59.155 58.200 0.164 0.000 0.918 210 S CB -0.051 63.331 63.200 0.303 0.000 0.806 210 S HN 0.886 nan 8.310 nan 0.000 0.496 211 S N 0.016 115.723 115.700 0.013 0.000 2.769 211 S HA -0.176 4.294 4.470 0.001 0.000 0.264 211 S C 0.522 175.129 174.600 0.012 0.000 1.288 211 S CA 1.419 59.616 58.200 -0.006 0.000 1.378 211 S CB -2.540 60.660 63.200 0.000 0.000 1.702 211 S HN 0.747 nan 8.310 nan 0.000 0.656 212 T N 2.861 117.447 114.554 0.052 0.000 2.856 212 T HA 0.477 4.827 4.350 0.001 0.000 0.306 212 T C 0.163 174.866 174.700 0.005 0.000 1.062 212 T CA 0.055 62.174 62.100 0.033 0.000 1.083 212 T CB 0.701 69.596 68.868 0.045 0.000 0.984 212 T HN 0.345 nan 8.240 nan 0.000 0.542 213 K N 0.685 121.074 120.400 -0.020 0.000 2.523 213 K HA 0.635 4.956 4.320 0.001 0.000 0.257 213 K C -1.713 174.852 176.600 -0.059 0.000 0.932 213 K CA -0.825 55.435 56.287 -0.045 0.000 0.812 213 K CB 2.509 34.982 32.500 -0.044 0.000 1.326 213 K HN 0.276 nan 8.250 nan 0.000 0.433 214 V N 1.794 121.656 119.914 -0.086 0.000 2.525 214 V HA 0.248 4.369 4.120 0.001 0.000 0.299 214 V C -1.064 174.959 176.094 -0.118 0.000 1.034 214 V CA -0.865 61.377 62.300 -0.096 0.000 0.863 214 V CB 1.840 33.594 31.823 -0.114 0.000 0.999 214 V HN 0.759 nan 8.190 nan 0.000 0.423 215 D N 3.687 124.030 120.400 -0.096 0.000 2.540 215 D HA 0.207 4.848 4.640 0.001 0.000 0.251 215 D C -0.105 176.144 176.300 -0.085 0.000 1.159 215 D CA -0.512 53.425 54.000 -0.105 0.000 0.974 215 D CB 1.606 42.362 40.800 -0.072 0.000 0.996 215 D HN 0.299 nan 8.370 nan 0.000 0.512 216 K N 1.593 121.929 120.400 -0.107 0.000 2.297 216 K HA 0.119 4.440 4.320 0.001 0.000 0.286 216 K C -0.101 176.483 176.600 -0.026 0.000 1.053 216 K CA -0.369 55.885 56.287 -0.056 0.000 0.940 216 K CB 0.846 33.315 32.500 -0.052 0.000 1.019 216 K HN -0.013 nan 8.250 nan 0.000 0.475 217 K N 4.650 125.069 120.400 0.030 0.000 2.205 217 K HA 0.240 4.560 4.320 0.001 0.000 0.279 217 K C -0.375 176.313 176.600 0.147 0.000 1.027 217 K CA -0.674 55.665 56.287 0.087 0.000 0.932 217 K CB 0.596 33.148 32.500 0.087 0.000 1.032 217 K HN 0.502 nan 8.250 nan 0.000 0.466 218 I N 6.446 127.155 120.570 0.231 0.000 2.293 218 I HA 0.036 4.207 4.170 0.001 0.000 0.299 218 I C 0.049 176.424 176.117 0.429 0.000 1.153 218 I CA -0.370 61.112 61.300 0.304 0.000 1.302 218 I CB -0.299 37.860 38.000 0.265 0.000 1.460 218 I HN 0.277 nan 8.210 nan 0.000 0.552 219 V N 6.506 126.594 119.914 0.290 0.000 2.406 219 V HA 0.475 4.595 4.120 0.001 0.000 0.272 219 V C -2.004 174.248 176.094 0.263 0.000 1.043 219 V CA -1.691 60.748 62.300 0.231 0.000 0.915 219 V CB 0.537 32.439 31.823 0.130 0.000 0.988 219 V HN 0.487 nan 8.190 nan 0.000 0.466 220 P HA 0.213 nan 4.420 nan 0.000 0.268 220 P C -0.352 177.023 177.300 0.125 0.000 1.204 220 P CA -0.198 63.036 63.100 0.223 0.000 0.768 220 P CB 0.480 32.162 31.700 -0.030 0.000 0.842 221 R N 1.896 122.476 120.500 0.133 0.000 2.421 221 R HA 0.410 4.750 4.340 0.001 0.000 0.305 221 R C 0.789 177.121 176.300 0.054 0.000 1.039 221 R CA -0.364 55.787 56.100 0.086 0.000 1.003 221 R CB 0.070 30.419 30.300 0.082 0.000 0.959 221 R HN 0.523 nan 8.270 nan 0.000 0.427 222 A N 0.000 122.843 122.820 0.039 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.050 52.037 0.022 0.000 0.836 222 A CB 0.000 19.010 19.000 0.017 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486