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 2z1u_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLLLDYGSGG RASHRLISDL FLRHFDNPIL GTLNDAARLD LTGPLAMSTD DATA SEQUENCE SYTVDPIFFP GGDIGTLAVH GTVNDVSMLG ARPRYLSCGF ILEEGLDMDI DATA SEQUENCE LERVVASMGK AAREAGVFIV TGDTKVVPRG ACDKMFINTT GIGEILVDPA DATA SEQUENCE PSGDRARPGD AILISGSMGD HGLTILSQRQ GLNFAADVCS DSASLNRVVE DATA SEQUENCE KLVLEVGDIH VLRDPTRGGL ATTLNEIAGQ SQAVCHVLET AVPVRESVRN DATA SEQUENCE GCSFLGLDPL YLANEGKLIC ILPEERAEAA LAVLREGPHG EHAARIGSVK DATA SEQUENCE SVGELGAARA GQVVMETALG GHRLLSMLEX XQLPRIC 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.774 174.700 0.123 0.000 1.109 5 T CA 0.000 62.139 62.100 0.064 0.000 1.349 5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6 L N 4.843 126.125 121.223 0.098 0.000 2.462 6 L HA 0.406 4.761 4.340 0.026 0.000 0.283 6 L C -0.472 176.521 176.870 0.205 0.000 1.166 6 L CA -0.509 54.429 54.840 0.164 0.000 0.964 6 L CB -0.298 41.797 42.059 0.060 0.000 1.294 6 L HN 0.139 nan 8.230 nan 0.000 0.449 7 L N 4.575 125.961 121.223 0.271 0.000 2.452 7 L HA 0.044 4.399 4.340 0.026 0.000 0.267 7 L C 1.596 178.517 176.870 0.085 0.000 1.188 7 L CA 0.246 55.141 54.840 0.091 0.000 0.821 7 L CB 0.502 42.530 42.059 -0.051 0.000 1.102 7 L HN 0.662 nan 8.230 nan 0.000 0.470 8 L N 0.937 122.180 121.223 0.033 0.000 2.089 8 L HA -0.285 4.070 4.340 0.026 0.000 0.213 8 L C 1.709 178.578 176.870 -0.001 0.000 1.079 8 L CA 1.301 56.158 54.840 0.028 0.000 0.758 8 L CB -0.193 41.873 42.059 0.012 0.000 0.891 8 L HN 0.695 nan 8.230 nan 0.000 0.433 9 D N -0.811 119.538 120.400 -0.086 0.000 2.220 9 D HA -0.264 4.391 4.640 0.026 0.000 0.198 9 D C 1.769 177.976 176.300 -0.155 0.000 1.001 9 D CA 1.550 55.451 54.000 -0.165 0.000 0.875 9 D CB -0.406 40.211 40.800 -0.306 0.000 0.921 9 D HN 0.433 nan 8.370 nan 0.000 0.454 10 Y N -0.274 120.030 120.300 0.007 0.000 2.571 10 Y HA 0.105 4.669 4.550 0.023 0.000 0.294 10 Y C 2.353 178.258 175.900 0.008 0.000 1.141 10 Y CA 0.507 58.610 58.100 0.005 0.000 1.308 10 Y CB 0.262 38.724 38.460 0.003 0.000 1.002 10 Y HN 0.038 nan 8.280 nan 0.000 0.551 11 G N -1.700 107.177 108.800 0.128 0.000 3.324 11 G HA2 -0.051 3.924 3.960 0.026 0.000 0.251 11 G HA3 -0.051 3.924 3.960 0.026 0.000 0.251 11 G C 1.339 176.266 174.900 0.044 0.000 1.072 11 G CA 0.457 45.608 45.100 0.084 0.000 0.787 11 G HN 0.344 nan 8.290 nan 0.000 0.537 12 S N -0.613 115.103 115.700 0.027 0.000 2.496 12 S HA 0.328 4.814 4.470 0.026 0.000 0.224 12 S C 1.929 176.539 174.600 0.017 0.000 0.996 12 S CA 1.137 59.347 58.200 0.016 0.000 0.927 12 S CB -0.041 63.160 63.200 0.003 0.000 0.774 12 S HN 1.384 nan 8.310 nan 0.000 0.524 13 G N 0.188 108.989 108.800 0.001 0.000 2.157 13 G HA2 -0.090 3.885 3.960 0.026 0.000 0.248 13 G HA3 -0.090 3.885 3.960 0.026 0.000 0.248 13 G C 0.484 175.413 174.900 0.048 0.000 0.979 13 G CA 0.082 45.167 45.100 -0.025 0.000 0.650 13 G HN 1.030 nan 8.290 nan 0.000 0.529 14 G N -0.094 108.755 108.800 0.081 0.000 2.630 14 G HA2 0.581 4.556 3.960 0.026 0.000 0.223 14 G HA3 0.581 4.556 3.960 0.026 0.000 0.223 14 G C 1.162 176.244 174.900 0.302 0.000 1.434 14 G CA 0.440 45.642 45.100 0.171 0.000 1.057 14 G HN 0.774 nan 8.290 nan 0.000 0.570 15 R N -0.992 119.616 120.500 0.179 0.000 2.081 15 R HA 0.092 4.447 4.340 0.026 0.000 0.235 15 R C 2.483 178.877 176.300 0.157 0.000 1.131 15 R CA 1.805 58.004 56.100 0.164 0.000 0.960 15 R CB -0.754 29.582 30.300 0.060 0.000 0.856 15 R HN 0.337 nan 8.270 nan 0.000 0.436 16 A N 1.167 124.029 122.820 0.071 0.000 1.933 16 A HA -0.101 4.235 4.320 0.026 0.000 0.218 16 A C 2.315 180.040 177.584 0.235 0.000 1.175 16 A CA 1.661 53.735 52.037 0.062 0.000 0.628 16 A CB -0.638 18.198 19.000 -0.273 0.000 0.814 16 A HN 0.408 nan 8.150 nan 0.000 0.444 17 S N -0.703 115.086 115.700 0.147 0.000 2.359 17 S HA -0.220 4.265 4.470 0.026 0.000 0.223 17 S C 1.828 176.449 174.600 0.034 0.000 1.039 17 S CA 1.994 60.251 58.200 0.095 0.000 1.042 17 S CB -0.530 62.621 63.200 -0.081 0.000 0.915 17 S HN 0.811 nan 8.310 nan 0.000 0.439 18 H N 0.291 119.426 119.070 0.108 0.000 2.387 18 H HA 0.052 4.624 4.556 0.027 0.000 0.299 18 H C 2.342 177.719 175.328 0.082 0.000 1.090 18 H CA 1.474 57.574 56.048 0.085 0.000 1.332 18 H CB -0.053 29.744 29.762 0.058 0.000 1.386 18 H HN 0.195 nan 8.280 nan 0.000 0.516 19 R N 0.543 121.162 120.500 0.198 0.000 2.073 19 R HA -0.106 4.249 4.340 0.026 0.000 0.234 19 R C 2.199 178.541 176.300 0.069 0.000 1.134 19 R CA 1.089 57.267 56.100 0.130 0.000 0.952 19 R CB -0.406 29.980 30.300 0.142 0.000 0.850 19 R HN 0.317 nan 8.270 nan 0.000 0.433 20 L N 0.650 121.918 121.223 0.076 0.000 2.013 20 L HA -0.241 4.115 4.340 0.026 0.000 0.212 20 L C 2.267 179.095 176.870 -0.071 0.000 1.073 20 L CA 1.740 56.515 54.840 -0.109 0.000 0.753 20 L CB -0.316 41.653 42.059 -0.151 0.000 0.890 20 L HN 0.372 nan 8.230 nan 0.000 0.432 21 I N -1.017 119.626 120.570 0.121 0.000 2.127 21 I HA -0.330 3.856 4.170 0.026 0.000 0.241 21 I C 2.587 178.785 176.117 0.135 0.000 1.075 21 I CA 1.529 62.979 61.300 0.250 0.000 1.334 21 I CB -0.263 37.843 38.000 0.176 0.000 1.040 21 I HN 0.199 nan 8.210 nan 0.000 0.405 22 S N 0.215 115.966 115.700 0.085 0.000 2.355 22 S HA -0.161 4.324 4.470 0.026 0.000 0.222 22 S C 1.527 176.121 174.600 -0.010 0.000 1.031 22 S CA 1.394 59.624 58.200 0.050 0.000 0.993 22 S CB -0.226 63.008 63.200 0.057 0.000 0.859 22 S HN 0.418 nan 8.310 nan 0.000 0.453 23 D N 0.325 120.699 120.400 -0.043 0.000 2.289 23 D HA 0.104 4.760 4.640 0.026 0.000 0.207 23 D C 1.553 177.765 176.300 -0.147 0.000 0.966 23 D CA 0.327 54.279 54.000 -0.081 0.000 0.868 23 D CB 0.024 40.784 40.800 -0.067 0.000 0.943 23 D HN 0.237 nan 8.370 nan 0.000 0.514 24 L N -1.369 119.707 121.223 -0.245 0.000 2.590 24 L HA 0.203 4.558 4.340 0.026 0.000 0.181 24 L C 1.598 178.228 176.870 -0.401 0.000 1.134 24 L CA 0.785 55.398 54.840 -0.379 0.000 0.850 24 L CB -0.611 41.020 42.059 -0.714 0.000 1.172 24 L HN -0.222 nan 8.230 nan 0.000 0.498 25 F N -0.094 119.666 119.950 -0.316 0.000 2.075 25 F HA -0.137 4.404 4.527 0.023 0.000 0.297 25 F C 2.291 177.796 175.800 -0.492 0.000 1.113 25 F CA 1.425 59.075 58.000 -0.582 0.000 1.218 25 F CB -1.112 37.694 39.000 -0.324 0.000 0.984 25 F HN 0.019 nan 8.300 nan 0.000 0.472 26 L N -0.082 121.156 121.223 0.025 0.000 2.079 26 L HA -0.164 4.191 4.340 0.026 0.000 0.210 26 L C 2.512 179.390 176.870 0.013 0.000 1.081 26 L CA 1.462 56.343 54.840 0.069 0.000 0.752 26 L CB -0.876 41.229 42.059 0.076 0.000 0.896 26 L HN 0.041 nan 8.230 nan 0.000 0.433 27 R N -1.493 118.967 120.500 -0.068 0.000 2.073 27 R HA -0.164 4.191 4.340 0.026 0.000 0.234 27 R C 2.361 178.570 176.300 -0.152 0.000 1.134 27 R CA 1.452 57.479 56.100 -0.121 0.000 0.952 27 R CB -0.205 29.984 30.300 -0.186 0.000 0.850 27 R HN 0.478 nan 8.270 nan 0.000 0.433 28 H N -1.397 117.578 119.070 -0.158 0.000 2.436 28 H HA -0.062 4.510 4.556 0.027 0.000 0.294 28 H C 1.507 176.949 175.328 0.191 0.000 1.048 28 H CA 1.119 57.124 56.048 -0.071 0.000 1.353 28 H CB 0.191 29.836 29.762 -0.196 0.000 1.414 28 H HN 0.219 nan 8.280 nan 0.000 0.536 29 F N 0.771 120.867 119.950 0.243 0.000 2.664 29 F HA 0.050 4.591 4.527 0.024 0.000 0.296 29 F C 0.782 176.715 175.800 0.222 0.000 1.125 29 F CA -0.582 57.557 58.000 0.232 0.000 1.444 29 F CB -0.610 38.531 39.000 0.235 0.000 1.114 29 F HN -0.082 nan 8.300 nan 0.000 0.576 30 D N 2.575 123.158 120.400 0.306 0.000 7.152 30 D HA -0.244 4.411 4.640 0.026 0.000 0.171 30 D C -0.349 176.068 176.300 0.195 0.000 1.168 30 D CA 0.907 55.023 54.000 0.193 0.000 0.899 30 D CB -0.679 40.202 40.800 0.136 0.000 1.500 30 D HN 0.689 nan 8.370 nan 0.000 0.850 31 N N 0.798 119.557 118.700 0.099 0.000 2.745 31 N HA 0.452 5.208 4.740 0.026 0.000 0.256 31 N C -2.665 172.792 175.510 -0.088 0.000 1.268 31 N CA -1.091 51.907 53.050 -0.086 0.000 0.887 31 N CB 1.492 39.770 38.487 -0.349 0.000 1.575 31 N HN -0.177 nan 8.380 nan 0.000 0.496 32 P HA 0.113 nan 4.420 nan 0.000 0.236 32 P C 0.789 178.036 177.300 -0.089 0.000 1.177 32 P CA 0.507 63.555 63.100 -0.086 0.000 0.773 32 P CB 0.420 32.070 31.700 -0.085 0.000 0.878 33 I N -0.535 119.954 120.570 -0.135 0.000 2.162 33 I HA -0.190 3.995 4.170 0.026 0.000 0.238 33 I C 2.385 178.465 176.117 -0.062 0.000 1.076 33 I CA 0.824 62.050 61.300 -0.124 0.000 1.353 33 I CB -0.840 37.039 38.000 -0.202 0.000 1.063 33 I HN -0.093 nan 8.210 nan 0.000 0.408 34 L N 1.679 122.890 121.223 -0.019 0.000 2.043 34 L HA -0.136 4.219 4.340 0.026 0.000 0.212 34 L C 2.329 179.228 176.870 0.047 0.000 1.075 34 L CA 2.226 57.096 54.840 0.048 0.000 0.752 34 L CB -1.303 40.837 42.059 0.135 0.000 0.891 34 L HN 0.235 nan 8.230 nan 0.000 0.432 35 G N -2.419 106.399 108.800 0.030 0.000 2.479 35 G HA2 -0.300 3.676 3.960 0.026 0.000 0.220 35 G HA3 -0.300 3.676 3.960 0.026 0.000 0.220 35 G C 1.546 176.459 174.900 0.022 0.000 1.115 35 G CA 1.130 46.248 45.100 0.030 0.000 0.757 35 G HN 0.424 nan 8.290 nan 0.000 0.560 36 T N 0.477 115.035 114.554 0.007 0.000 2.803 36 T HA -0.058 4.307 4.350 0.026 0.000 0.269 36 T C 1.444 176.156 174.700 0.021 0.000 1.052 36 T CA 0.870 62.972 62.100 0.004 0.000 1.136 36 T CB -0.343 68.517 68.868 -0.013 0.000 0.864 36 T HN 0.371 nan 8.240 nan 0.000 0.467 37 L N 1.291 122.534 121.223 0.035 0.000 3.678 37 L HA -0.220 4.135 4.340 0.026 0.000 0.425 37 L C 0.172 177.071 176.870 0.047 0.000 1.240 37 L CA -0.151 54.721 54.840 0.054 0.000 0.876 37 L CB -2.045 40.056 42.059 0.071 0.000 1.766 37 L HN 0.385 nan 8.230 nan 0.000 0.917 38 N N -0.622 118.096 118.700 0.030 0.000 2.491 38 N HA 0.192 4.947 4.740 0.026 0.000 0.279 38 N C 0.736 176.261 175.510 0.026 0.000 1.236 38 N CA -0.729 52.335 53.050 0.024 0.000 0.982 38 N CB 0.554 39.047 38.487 0.009 0.000 1.194 38 N HN 0.132 nan 8.380 nan 0.000 0.582 39 D N -0.226 120.187 120.400 0.021 0.000 2.310 39 D HA 0.002 4.657 4.640 0.026 0.000 0.212 39 D C -0.098 176.209 176.300 0.012 0.000 0.965 39 D CA 0.828 54.840 54.000 0.020 0.000 0.879 39 D CB 0.240 41.051 40.800 0.018 0.000 0.921 39 D HN 0.407 nan 8.370 nan 0.000 0.510 40 A N -0.118 122.704 122.820 0.004 0.000 2.594 40 A HA 0.659 4.994 4.320 0.026 0.000 0.291 40 A C -1.294 176.279 177.584 -0.018 0.000 1.105 40 A CA -0.483 51.550 52.037 -0.005 0.000 0.694 40 A CB 1.614 20.610 19.000 -0.008 0.000 1.291 40 A HN 0.022 nan 8.150 nan 0.000 0.410 41 A N 0.698 123.498 122.820 -0.034 0.000 2.309 41 A HA 0.664 4.999 4.320 0.026 0.000 0.298 41 A C 0.338 177.870 177.584 -0.087 0.000 1.165 41 A CA -0.475 51.522 52.037 -0.067 0.000 0.821 41 A CB 0.309 19.255 19.000 -0.091 0.000 1.102 41 A HN 0.838 nan 8.150 nan 0.000 0.500 42 R N 2.273 122.714 120.500 -0.098 0.000 2.265 42 R HA 0.475 4.830 4.340 0.026 0.000 0.314 42 R C -1.722 174.481 176.300 -0.162 0.000 1.053 42 R CA -0.409 55.633 56.100 -0.098 0.000 0.931 42 R CB 0.280 30.540 30.300 -0.068 0.000 1.024 42 R HN 0.505 nan 8.270 nan 0.000 0.457 43 L N 4.047 125.185 121.223 -0.143 0.000 2.385 43 L HA 0.345 4.700 4.340 0.026 0.000 0.273 43 L C -0.828 176.016 176.870 -0.043 0.000 0.990 43 L CA -0.449 54.280 54.840 -0.185 0.000 0.821 43 L CB 2.066 44.017 42.059 -0.180 0.000 1.279 43 L HN 0.607 nan 8.230 nan 0.000 0.412 44 D N 5.125 125.533 120.400 0.014 0.000 2.443 44 D HA 0.489 5.144 4.640 0.026 0.000 0.221 44 D C -0.542 175.832 176.300 0.124 0.000 1.097 44 D CA 0.056 54.093 54.000 0.062 0.000 0.865 44 D CB 1.312 42.145 40.800 0.055 0.000 1.034 44 D HN 0.273 nan 8.370 nan 0.000 0.511 45 L N 0.898 122.183 121.223 0.103 0.000 2.370 45 L HA 0.355 4.710 4.340 0.026 0.000 0.266 45 L C 0.338 177.249 176.870 0.067 0.000 1.002 45 L CA -0.771 54.136 54.840 0.112 0.000 0.818 45 L CB 2.359 44.501 42.059 0.138 0.000 1.325 45 L HN 0.045 nan 8.230 nan 0.000 0.418 46 T N 2.184 116.772 114.554 0.056 0.000 2.992 46 T HA 0.447 4.812 4.350 0.026 0.000 0.299 46 T C 0.760 175.478 174.700 0.031 0.000 1.027 46 T CA 0.526 62.648 62.100 0.037 0.000 1.001 46 T CB 0.485 69.371 68.868 0.030 0.000 1.005 46 T HN 1.001 nan 8.240 nan 0.000 0.599 47 G N 5.788 114.606 108.800 0.029 0.000 2.609 47 G HA2 -0.197 3.779 3.960 0.026 0.000 0.288 47 G HA3 -0.197 3.779 3.960 0.026 0.000 0.288 47 G C -2.348 172.564 174.900 0.021 0.000 1.211 47 G CA -0.931 44.182 45.100 0.022 0.000 0.963 47 G HN 0.642 nan 8.290 nan 0.000 0.541 48 P HA 0.602 nan 4.420 nan 0.000 0.276 48 P C -0.237 177.074 177.300 0.017 0.000 1.264 48 P CA 0.104 63.212 63.100 0.015 0.000 0.769 48 P CB 0.498 32.205 31.700 0.011 0.000 0.840 49 L N 1.887 123.121 121.223 0.019 0.000 2.323 49 L HA 0.841 5.197 4.340 0.026 0.000 0.265 49 L C 0.115 176.996 176.870 0.018 0.000 1.012 49 L CA -1.233 53.621 54.840 0.023 0.000 0.820 49 L CB 2.063 44.142 42.059 0.033 0.000 1.334 49 L HN 0.250 nan 8.230 nan 0.000 0.427 50 A N 2.782 125.613 122.820 0.018 0.000 2.331 50 A HA 0.807 5.143 4.320 0.026 0.000 0.320 50 A C -0.818 176.778 177.584 0.019 0.000 1.138 50 A CA -0.445 51.601 52.037 0.014 0.000 0.790 50 A CB 1.558 20.564 19.000 0.009 0.000 1.206 50 A HN 0.771 nan 8.150 nan 0.000 0.470 51 M N 2.884 122.494 119.600 0.017 0.000 2.326 51 M HA 0.620 5.115 4.480 0.026 0.000 0.306 51 M C -1.020 175.288 176.300 0.013 0.000 1.054 51 M CA -0.169 55.143 55.300 0.019 0.000 0.922 51 M CB 1.861 34.474 32.600 0.020 0.000 1.632 51 M HN 0.715 nan 8.290 nan 0.000 0.436 52 S N 2.504 118.213 115.700 0.015 0.000 2.549 52 S HA 0.738 5.223 4.470 0.026 0.000 0.280 52 S C -1.270 173.337 174.600 0.011 0.000 1.109 52 S CA -0.374 57.831 58.200 0.009 0.000 0.905 52 S CB 2.349 65.557 63.200 0.013 0.000 1.081 52 S HN 0.834 nan 8.310 nan 0.000 0.477 53 T N 2.323 116.875 114.554 -0.004 0.000 2.893 53 T HA 0.649 5.014 4.350 0.026 0.000 0.291 53 T C -2.095 172.578 174.700 -0.044 0.000 1.028 53 T CA -0.460 61.635 62.100 -0.008 0.000 0.995 53 T CB 1.288 70.146 68.868 -0.016 0.000 1.051 53 T HN 0.651 nan 8.240 nan 0.000 0.470 54 D N 1.638 122.003 120.400 -0.058 0.000 2.927 54 D HA 0.378 5.033 4.640 0.026 0.000 0.219 54 D C -0.995 175.109 176.300 -0.327 0.000 1.248 54 D CA -0.398 53.457 54.000 -0.242 0.000 0.861 54 D CB 2.573 43.160 40.800 -0.354 0.000 1.677 54 D HN 0.466 nan 8.370 nan 0.000 0.511 55 S N 0.943 116.397 115.700 -0.409 0.000 2.617 55 S HA 0.556 5.042 4.470 0.026 0.000 0.283 55 S C -0.855 173.389 174.600 -0.594 0.000 1.189 55 S CA -0.508 57.500 58.200 -0.321 0.000 1.036 55 S CB 0.838 63.915 63.200 -0.206 0.000 1.014 55 S HN 0.257 nan 8.310 nan 0.000 0.522 56 Y N 0.654 120.922 120.300 -0.053 0.000 2.350 56 Y HA 0.409 4.974 4.550 0.024 0.000 0.338 56 Y C 1.151 177.078 175.900 0.044 0.000 0.961 56 Y CA -0.785 57.306 58.100 -0.016 0.000 1.100 56 Y CB 1.766 40.218 38.460 -0.014 0.000 1.179 56 Y HN 0.758 nan 8.280 nan 0.000 0.454 57 T N -1.388 113.246 114.554 0.133 0.000 3.337 57 T HA 0.155 4.520 4.350 0.026 0.000 0.299 57 T C -0.233 174.582 174.700 0.191 0.000 0.998 57 T CA -0.287 61.900 62.100 0.145 0.000 0.948 57 T CB -0.468 68.301 68.868 -0.166 0.000 1.170 57 T HN 0.385 nan 8.240 nan 0.000 0.508 58 V N 2.326 122.361 119.914 0.202 0.000 2.694 58 V HA 0.351 4.486 4.120 0.026 0.000 0.306 58 V C -0.538 175.653 176.094 0.162 0.000 1.054 58 V CA 0.513 62.914 62.300 0.168 0.000 1.161 58 V CB 0.818 32.775 31.823 0.224 0.000 0.916 58 V HN 0.669 nan 8.190 nan 0.000 0.490 59 D N 7.742 128.207 120.400 0.109 0.000 2.620 59 D HA 0.560 5.215 4.640 0.026 0.000 0.252 59 D C -2.711 173.635 176.300 0.077 0.000 1.207 59 D CA -1.558 52.507 54.000 0.107 0.000 0.884 59 D CB 2.423 43.282 40.800 0.100 0.000 1.262 59 D HN 0.397 nan 8.370 nan 0.000 0.552 60 P HA 0.229 nan 4.420 nan 0.000 0.276 60 P C 0.977 178.421 177.300 0.240 0.000 1.261 60 P CA -0.421 62.786 63.100 0.178 0.000 0.800 60 P CB 1.433 33.255 31.700 0.203 0.000 1.066 61 I N -1.218 119.414 120.570 0.103 0.000 2.353 61 I HA -0.096 4.089 4.170 0.026 0.000 0.248 61 I C 0.638 176.515 176.117 -0.399 0.000 1.119 61 I CA 1.351 62.563 61.300 -0.147 0.000 1.417 61 I CB -0.254 37.523 38.000 -0.372 0.000 1.078 61 I HN 0.137 nan 8.210 nan 0.000 0.421 62 F N 0.824 120.813 119.950 0.065 0.000 2.469 62 F HA 0.506 5.047 4.527 0.025 0.000 0.332 62 F C -0.281 175.527 175.800 0.012 0.000 1.103 62 F CA -1.064 56.850 58.000 -0.142 0.000 0.979 62 F CB 1.399 40.347 39.000 -0.087 0.000 1.137 62 F HN -0.189 nan 8.300 nan 0.000 0.463 63 F N -0.040 120.035 119.950 0.208 0.000 2.686 63 F HA 0.726 5.266 4.527 0.023 0.000 0.311 63 F C -3.200 172.670 175.800 0.117 0.000 1.128 63 F CA -3.463 54.611 58.000 0.123 0.000 0.946 63 F CB 0.335 39.371 39.000 0.060 0.000 1.336 63 F HN 0.086 nan 8.300 nan 0.000 0.457 64 P HA 0.245 nan 4.420 nan 0.000 0.261 64 P C 0.728 178.179 177.300 0.253 0.000 1.183 64 P CA 1.858 65.075 63.100 0.196 0.000 0.761 64 P CB 0.504 32.304 31.700 0.166 0.000 0.785 65 G N 1.794 110.692 108.800 0.163 0.000 2.195 65 G HA2 0.001 3.977 3.960 0.026 0.000 0.246 65 G HA3 0.001 3.977 3.960 0.026 0.000 0.246 65 G C 0.387 175.397 174.900 0.183 0.000 0.984 65 G CA -0.157 45.057 45.100 0.189 0.000 0.633 65 G HN 0.988 nan 8.290 nan 0.000 0.525 66 G N -0.826 107.974 108.800 0.000 0.000 2.427 66 G HA2 0.761 4.736 3.960 0.026 0.000 0.306 66 G HA3 0.761 4.736 3.960 0.026 0.000 0.306 66 G C -1.509 172.866 174.900 -0.874 0.000 1.280 66 G CA 0.836 45.820 45.100 -0.194 0.000 0.837 66 G HN 1.419 nan 8.290 nan 0.000 0.482 67 D N -2.345 117.645 120.400 -0.683 0.000 2.713 67 D HA 0.315 4.970 4.640 0.026 0.000 0.306 67 D C 1.018 177.191 176.300 -0.212 0.000 1.299 67 D CA -0.561 52.997 54.000 -0.737 0.000 0.823 67 D CB 0.727 41.250 40.800 -0.461 0.000 1.353 67 D HN 0.581 nan 8.370 nan 0.000 0.447 68 I N 0.108 120.584 120.570 -0.157 0.000 2.335 68 I HA -0.081 4.105 4.170 0.026 0.000 0.251 68 I C 1.833 177.864 176.117 -0.144 0.000 1.129 68 I CA 2.052 63.333 61.300 -0.033 0.000 1.402 68 I CB -0.269 37.721 38.000 -0.016 0.000 1.069 68 I HN 0.610 nan 8.210 nan 0.000 0.424 69 G N -0.933 107.775 108.800 -0.153 0.000 2.394 69 G HA2 -0.223 3.752 3.960 0.026 0.000 0.215 69 G HA3 -0.223 3.752 3.960 0.026 0.000 0.215 69 G C 1.564 176.322 174.900 -0.237 0.000 1.165 69 G CA 1.065 46.082 45.100 -0.138 0.000 0.784 69 G HN 0.304 nan 8.290 nan 0.000 0.535 70 T N 0.762 115.178 114.554 -0.231 0.000 2.708 70 T HA -0.077 4.288 4.350 0.026 0.000 0.266 70 T C 2.398 176.842 174.700 -0.426 0.000 1.037 70 T CA 0.912 62.789 62.100 -0.371 0.000 1.146 70 T CB -0.203 68.568 68.868 -0.162 0.000 0.865 70 T HN 0.031 nan 8.240 nan 0.000 0.435 71 L N 1.162 122.256 121.223 -0.215 0.000 2.012 71 L HA 0.032 4.387 4.340 0.026 0.000 0.210 71 L C 2.786 179.177 176.870 -0.798 0.000 1.073 71 L CA 1.893 56.583 54.840 -0.249 0.000 0.748 71 L CB -1.405 40.646 42.059 -0.014 0.000 0.891 71 L HN 0.250 nan 8.230 nan 0.000 0.431 72 A N -1.299 120.919 122.820 -1.003 0.000 1.908 72 A HA -0.165 4.170 4.320 0.026 0.000 0.218 72 A C 2.368 179.566 177.584 -0.644 0.000 1.181 72 A CA 2.140 53.409 52.037 -1.281 0.000 0.627 72 A CB -0.858 17.745 19.000 -0.661 0.000 0.818 72 A HN 0.238 nan 8.150 nan 0.000 0.445 73 V N -0.668 118.981 119.914 -0.443 0.000 2.273 73 V HA -0.224 3.912 4.120 0.026 0.000 0.242 73 V C 2.265 178.276 176.094 -0.139 0.000 1.035 73 V CA 2.112 64.248 62.300 -0.273 0.000 1.013 73 V CB -1.265 30.398 31.823 -0.266 0.000 0.652 73 V HN 0.751 nan 8.190 nan 0.000 0.452 74 H N 0.209 119.206 119.070 -0.122 0.000 2.319 74 H HA -0.132 4.440 4.556 0.026 0.000 0.299 74 H C 2.365 177.674 175.328 -0.032 0.000 1.092 74 H CA 1.135 57.147 56.048 -0.061 0.000 1.302 74 H CB -0.404 29.339 29.762 -0.032 0.000 1.373 74 H HN 0.502 nan 8.280 nan 0.000 0.497 75 G N -0.453 108.400 108.800 0.089 0.000 2.422 75 G HA2 -0.247 3.728 3.960 0.026 0.000 0.218 75 G HA3 -0.247 3.728 3.960 0.026 0.000 0.218 75 G C 1.674 176.670 174.900 0.161 0.000 1.146 75 G CA 1.409 46.610 45.100 0.168 0.000 0.769 75 G HN 0.324 nan 8.290 nan 0.000 0.547 76 T N 0.357 114.994 114.554 0.139 0.000 2.894 76 T HA 0.004 4.369 4.350 0.026 0.000 0.258 76 T C 2.578 177.308 174.700 0.051 0.000 1.043 76 T CA 0.751 62.916 62.100 0.108 0.000 1.141 76 T CB -0.099 68.834 68.868 0.109 0.000 0.873 76 T HN 0.034 nan 8.240 nan 0.000 0.449 77 V N 2.895 122.829 119.914 0.033 0.000 2.282 77 V HA -0.246 3.889 4.120 0.026 0.000 0.249 77 V C 2.410 178.517 176.094 0.021 0.000 1.057 77 V CA 1.732 64.043 62.300 0.019 0.000 1.032 77 V CB -0.632 31.206 31.823 0.025 0.000 0.645 77 V HN 0.453 nan 8.190 nan 0.000 0.447 78 N N 0.016 118.738 118.700 0.038 0.000 2.084 78 N HA -0.160 4.595 4.740 0.026 0.000 0.190 78 N C 1.641 177.164 175.510 0.022 0.000 1.030 78 N CA 1.626 54.692 53.050 0.026 0.000 0.849 78 N CB -0.618 37.890 38.487 0.034 0.000 1.012 78 N HN 0.443 nan 8.380 nan 0.000 0.423 79 D N 0.388 120.808 120.400 0.032 0.000 2.104 79 D HA -0.076 4.580 4.640 0.026 0.000 0.194 79 D C 2.034 178.342 176.300 0.014 0.000 0.994 79 D CA 0.493 54.506 54.000 0.022 0.000 0.830 79 D CB -0.233 40.583 40.800 0.026 0.000 0.959 79 D HN -0.041 nan 8.370 nan 0.000 0.452 80 V N 0.539 120.462 119.914 0.015 0.000 2.332 80 V HA -0.254 3.882 4.120 0.026 0.000 0.248 80 V C 2.470 178.566 176.094 0.002 0.000 1.055 80 V CA 1.854 64.159 62.300 0.008 0.000 1.038 80 V CB -0.594 31.233 31.823 0.007 0.000 0.651 80 V HN 0.154 nan 8.190 nan 0.000 0.450 81 S N -0.453 115.247 115.700 -0.000 0.000 2.400 81 S HA -0.191 4.294 4.470 0.026 0.000 0.232 81 S C 1.918 176.517 174.600 -0.001 0.000 1.025 81 S CA 1.470 59.667 58.200 -0.005 0.000 0.993 81 S CB -0.338 62.857 63.200 -0.008 0.000 0.808 81 S HN 0.416 nan 8.310 nan 0.000 0.478 82 M N 0.315 119.916 119.600 0.002 0.000 2.358 82 M HA 0.055 4.550 4.480 0.026 0.000 0.264 82 M C 1.300 177.603 176.300 0.005 0.000 1.064 82 M CA 0.860 56.162 55.300 0.003 0.000 1.093 82 M CB -1.234 31.368 32.600 0.003 0.000 1.401 82 M HN 0.220 nan 8.290 nan 0.000 0.440 83 L N 0.221 121.447 121.223 0.004 0.000 2.672 83 L HA 0.256 4.611 4.340 0.026 0.000 0.236 83 L C 1.023 177.896 176.870 0.006 0.000 1.186 83 L CA 0.303 55.146 54.840 0.005 0.000 0.977 83 L CB -0.741 41.321 42.059 0.005 0.000 1.203 83 L HN 0.577 nan 8.230 nan 0.000 0.448 84 G N -0.460 108.343 108.800 0.004 0.000 2.246 84 G HA2 -0.165 3.810 3.960 0.026 0.000 0.273 84 G HA3 -0.165 3.810 3.960 0.026 0.000 0.273 84 G C 0.305 175.205 174.900 -0.001 0.000 1.055 84 G CA 0.301 45.403 45.100 0.003 0.000 0.851 84 G HN 0.746 nan 8.290 nan 0.000 0.500 85 A N -0.640 122.178 122.820 -0.003 0.000 2.354 85 A HA 0.896 5.232 4.320 0.026 0.000 0.321 85 A C 0.394 177.968 177.584 -0.016 0.000 1.125 85 A CA -0.385 51.648 52.037 -0.007 0.000 0.799 85 A CB 1.025 20.023 19.000 -0.003 0.000 1.293 85 A HN 0.755 nan 8.150 nan 0.000 0.452 86 R N 1.630 122.116 120.500 -0.023 0.000 2.204 86 R HA 0.399 4.755 4.340 0.026 0.000 0.341 86 R C -2.724 173.543 176.300 -0.055 0.000 1.035 86 R CA -1.703 54.373 56.100 -0.039 0.000 0.887 86 R CB 0.439 30.714 30.300 -0.041 0.000 1.114 86 R HN 0.372 nan 8.270 nan 0.000 0.473 87 P HA 0.092 nan 4.420 nan 0.000 0.271 87 P C -0.314 176.901 177.300 -0.142 0.000 1.216 87 P CA -0.224 62.833 63.100 -0.071 0.000 0.776 87 P CB 1.002 32.671 31.700 -0.051 0.000 0.881 88 R N 1.625 122.000 120.500 -0.209 0.000 2.302 88 R HA 0.227 4.582 4.340 0.026 0.000 0.187 88 R C -0.169 175.783 176.300 -0.579 0.000 0.904 88 R CA 0.886 56.685 56.100 -0.501 0.000 1.105 88 R CB 0.218 30.086 30.300 -0.720 0.000 1.239 88 R HN 0.464 nan 8.270 nan 0.000 0.620 89 Y N 0.562 120.892 120.300 0.050 0.000 2.421 89 Y HA 0.507 5.072 4.550 0.025 0.000 0.339 89 Y C -0.196 175.718 175.900 0.024 0.000 0.996 89 Y CA -0.806 57.331 58.100 0.062 0.000 1.046 89 Y CB 1.914 40.416 38.460 0.069 0.000 1.226 89 Y HN -0.250 nan 8.280 nan 0.000 0.445 90 L N 2.770 124.097 121.223 0.173 0.000 2.333 90 L HA 0.699 5.054 4.340 0.026 0.000 0.269 90 L C -0.041 176.854 176.870 0.042 0.000 1.010 90 L CA -0.828 54.049 54.840 0.062 0.000 0.818 90 L CB 2.376 44.422 42.059 -0.020 0.000 1.306 90 L HN 0.786 nan 8.230 nan 0.000 0.430 91 S N 0.324 116.035 115.700 0.018 0.000 2.638 91 S HA 0.718 5.204 4.470 0.026 0.000 0.298 91 S C -0.444 174.138 174.600 -0.029 0.000 1.111 91 S CA -0.733 57.468 58.200 0.001 0.000 1.027 91 S CB 1.833 65.041 63.200 0.013 0.000 1.064 91 S HN 0.750 nan 8.310 nan 0.000 0.525 92 C N -0.234 119.051 119.300 -0.024 0.000 2.482 92 C HA 0.950 5.425 4.460 0.026 0.000 0.317 92 C C 0.226 175.212 174.990 -0.006 0.000 1.197 92 C CA -0.522 58.468 59.018 -0.047 0.000 1.432 92 C CB 0.360 28.081 27.740 -0.032 0.000 2.062 92 C HN 1.168 nan 8.230 nan 0.000 0.471 93 G N 2.300 111.065 108.800 -0.058 0.000 2.588 93 G HA2 0.622 4.597 3.960 0.026 0.000 0.312 93 G HA3 0.622 4.597 3.960 0.026 0.000 0.312 93 G C -1.076 173.799 174.900 -0.042 0.000 1.257 93 G CA -0.201 44.900 45.100 0.001 0.000 0.994 93 G HN 0.635 nan 8.290 nan 0.000 0.498 94 F N 1.770 121.705 119.950 -0.025 0.000 2.410 94 F HA 0.511 5.051 4.527 0.022 0.000 0.348 94 F C 0.693 176.522 175.800 0.049 0.000 1.106 94 F CA -0.441 57.575 58.000 0.026 0.000 1.163 94 F CB 1.680 40.690 39.000 0.016 0.000 1.129 94 F HN 0.176 nan 8.300 nan 0.000 0.516 95 I N 5.429 126.125 120.570 0.211 0.000 2.382 95 I HA 0.379 4.565 4.170 0.026 0.000 0.286 95 I C -0.935 175.236 176.117 0.090 0.000 1.002 95 I CA -0.373 61.020 61.300 0.155 0.000 1.135 95 I CB 1.206 39.314 38.000 0.181 0.000 1.288 95 I HN 0.344 nan 8.210 nan 0.000 0.448 96 L N 5.605 126.880 121.223 0.085 0.000 2.362 96 L HA 0.494 4.849 4.340 0.026 0.000 0.271 96 L C -0.100 176.775 176.870 0.008 0.000 1.002 96 L CA -0.668 54.202 54.840 0.049 0.000 0.818 96 L CB 2.304 44.427 42.059 0.106 0.000 1.298 96 L HN 0.552 nan 8.230 nan 0.000 0.420 97 E N 2.744 122.927 120.200 -0.029 0.000 2.229 97 E HA 0.069 4.435 4.350 0.026 0.000 0.283 97 E C -0.330 176.279 176.600 0.016 0.000 1.030 97 E CA -0.474 55.913 56.400 -0.020 0.000 0.836 97 E CB 0.997 30.666 29.700 -0.050 0.000 1.068 97 E HN 0.527 nan 8.360 nan 0.000 0.401 98 E N 2.930 123.147 120.200 0.029 0.000 2.568 98 E HA -0.118 4.247 4.350 0.026 0.000 0.262 98 E C 0.613 177.233 176.600 0.033 0.000 0.961 98 E CA 1.273 57.698 56.400 0.042 0.000 0.945 98 E CB 0.160 29.882 29.700 0.036 0.000 0.924 98 E HN 0.872 nan 8.360 nan 0.000 0.467 99 G N 3.812 112.638 108.800 0.043 0.000 2.241 99 G HA2 -0.275 3.701 3.960 0.026 0.000 0.244 99 G HA3 -0.275 3.701 3.960 0.026 0.000 0.244 99 G C 0.343 175.261 174.900 0.031 0.000 0.998 99 G CA 0.081 45.202 45.100 0.035 0.000 0.621 99 G HN 0.560 nan 8.290 nan 0.000 0.519 100 L N 1.896 123.136 121.223 0.028 0.000 2.578 100 L HA 0.166 4.521 4.340 0.026 0.000 0.279 100 L C 0.451 177.333 176.870 0.020 0.000 1.227 100 L CA 0.456 55.309 54.840 0.023 0.000 0.900 100 L CB 0.313 42.383 42.059 0.018 0.000 1.144 100 L HN 0.352 nan 8.230 nan 0.000 0.496 101 D N 4.937 125.351 120.400 0.024 0.000 2.520 101 D HA -0.127 4.529 4.640 0.026 0.000 0.243 101 D C 1.141 177.441 176.300 0.000 0.000 1.160 101 D CA 0.110 54.120 54.000 0.016 0.000 0.877 101 D CB 0.818 41.634 40.800 0.027 0.000 1.150 101 D HN 0.415 nan 8.370 nan 0.000 0.494 102 M N 2.748 122.333 119.600 -0.026 0.000 2.296 102 M HA -0.125 4.371 4.480 0.026 0.000 0.265 102 M C 1.337 177.593 176.300 -0.074 0.000 1.064 102 M CA 1.042 56.297 55.300 -0.075 0.000 1.109 102 M CB -0.563 31.979 32.600 -0.097 0.000 1.396 102 M HN 0.468 nan 8.290 nan 0.000 0.430 103 D N 0.538 120.912 120.400 -0.044 0.000 2.219 103 D HA -0.050 4.606 4.640 0.026 0.000 0.205 103 D C 1.930 178.229 176.300 -0.002 0.000 0.970 103 D CA 0.746 54.720 54.000 -0.043 0.000 0.851 103 D CB 0.104 40.875 40.800 -0.048 0.000 0.943 103 D HN 0.309 nan 8.370 nan 0.000 0.488 104 I N -0.067 120.535 120.570 0.054 0.000 2.127 104 I HA -0.240 3.945 4.170 0.026 0.000 0.241 104 I C 2.269 178.490 176.117 0.173 0.000 1.075 104 I CA 0.587 62.009 61.300 0.204 0.000 1.334 104 I CB -0.306 37.825 38.000 0.219 0.000 1.040 104 I HN 0.163 nan 8.210 nan 0.000 0.405 105 L N 1.120 122.371 121.223 0.046 0.000 2.012 105 L HA -0.260 4.095 4.340 0.026 0.000 0.210 105 L C 2.483 179.296 176.870 -0.094 0.000 1.073 105 L CA 2.089 56.917 54.840 -0.021 0.000 0.748 105 L CB -0.700 41.283 42.059 -0.127 0.000 0.891 105 L HN 0.260 nan 8.230 nan 0.000 0.431 106 E N -0.829 119.285 120.200 -0.143 0.000 2.077 106 E HA -0.246 4.119 4.350 0.026 0.000 0.193 106 E C 2.336 178.840 176.600 -0.161 0.000 0.989 106 E CA 1.135 57.409 56.400 -0.211 0.000 0.800 106 E CB -0.102 29.502 29.700 -0.160 0.000 0.746 106 E HN 0.455 nan 8.360 nan 0.000 0.452 107 R N -0.077 120.410 120.500 -0.022 0.000 2.081 107 R HA -0.121 4.234 4.340 0.026 0.000 0.235 107 R C 2.434 178.812 176.300 0.130 0.000 1.131 107 R CA 1.444 57.578 56.100 0.056 0.000 0.960 107 R CB -0.258 30.096 30.300 0.089 0.000 0.856 107 R HN 0.157 nan 8.270 nan 0.000 0.436 108 V N 0.369 120.386 119.914 0.171 0.000 2.307 108 V HA -0.193 3.942 4.120 0.026 0.000 0.245 108 V C 2.358 178.534 176.094 0.137 0.000 1.045 108 V CA 1.460 63.841 62.300 0.136 0.000 1.024 108 V CB -0.260 31.644 31.823 0.135 0.000 0.651 108 V HN 0.111 nan 8.190 nan 0.000 0.449 109 V N 0.402 120.358 119.914 0.070 0.000 2.295 109 V HA -0.281 3.854 4.120 0.026 0.000 0.246 109 V C 2.743 178.774 176.094 -0.104 0.000 1.049 109 V CA 2.089 64.412 62.300 0.037 0.000 1.024 109 V CB -1.180 30.452 31.823 -0.318 0.000 0.648 109 V HN 0.560 nan 8.190 nan 0.000 0.447 110 A N -0.486 122.110 122.820 -0.373 0.000 1.892 110 A HA -0.260 4.075 4.320 0.026 0.000 0.218 110 A C 2.498 180.114 177.584 0.055 0.000 1.188 110 A CA 2.467 54.385 52.037 -0.198 0.000 0.631 110 A CB -0.860 18.074 19.000 -0.110 0.000 0.822 110 A HN 0.504 nan 8.150 nan 0.000 0.447 111 S N -0.518 115.212 115.700 0.051 0.000 2.370 111 S HA -0.208 4.278 4.470 0.026 0.000 0.226 111 S C 2.040 176.667 174.600 0.045 0.000 1.033 111 S CA 1.925 60.155 58.200 0.049 0.000 1.011 111 S CB -0.436 62.781 63.200 0.028 0.000 0.852 111 S HN 0.593 nan 8.310 nan 0.000 0.457 112 M N 0.741 120.405 119.600 0.107 0.000 2.086 112 M HA -0.071 4.424 4.480 0.026 0.000 0.261 112 M C 2.538 178.922 176.300 0.140 0.000 1.067 112 M CA 1.595 56.953 55.300 0.097 0.000 1.116 112 M CB -1.077 31.646 32.600 0.206 0.000 1.348 112 M HN 0.461 nan 8.290 nan 0.000 0.407 113 G N 0.527 109.544 108.800 0.362 0.000 2.491 113 G HA2 -0.263 3.712 3.960 0.026 0.000 0.218 113 G HA3 -0.263 3.712 3.960 0.026 0.000 0.218 113 G C 1.599 176.612 174.900 0.189 0.000 1.180 113 G CA 1.114 46.445 45.100 0.386 0.000 0.774 113 G HN 0.386 nan 8.290 nan 0.000 0.562 114 K N 0.561 121.052 120.400 0.151 0.000 2.032 114 K HA -0.035 4.301 4.320 0.026 0.000 0.209 114 K C 2.852 179.489 176.600 0.061 0.000 1.048 114 K CA 1.312 57.656 56.287 0.096 0.000 0.927 114 K CB -0.322 32.231 32.500 0.088 0.000 0.712 114 K HN 0.235 nan 8.250 nan 0.000 0.441 115 A N 0.965 123.806 122.820 0.034 0.000 1.898 115 A HA -0.087 4.248 4.320 0.026 0.000 0.216 115 A C 2.302 179.893 177.584 0.011 0.000 1.181 115 A CA 1.849 53.903 52.037 0.029 0.000 0.620 115 A CB -0.669 18.214 19.000 -0.195 0.000 0.819 115 A HN 0.466 nan 8.150 nan 0.000 0.442 116 A N -0.212 122.586 122.820 -0.038 0.000 1.902 116 A HA -0.160 4.176 4.320 0.026 0.000 0.217 116 A C 2.242 179.749 177.584 -0.128 0.000 1.181 116 A CA 1.525 53.509 52.037 -0.088 0.000 0.623 116 A CB -0.479 18.455 19.000 -0.111 0.000 0.818 116 A HN 0.543 nan 8.150 nan 0.000 0.443 117 R N -0.296 120.155 120.500 -0.082 0.000 2.083 117 R HA -0.155 4.200 4.340 0.026 0.000 0.237 117 R C 2.144 178.392 176.300 -0.086 0.000 1.137 117 R CA 1.732 57.769 56.100 -0.104 0.000 0.951 117 R CB -0.365 29.924 30.300 -0.018 0.000 0.851 117 R HN 0.683 nan 8.270 nan 0.000 0.434 118 E N 0.155 120.336 120.200 -0.032 0.000 2.106 118 E HA -0.139 4.226 4.350 0.026 0.000 0.192 118 E C 1.787 178.363 176.600 -0.041 0.000 0.984 118 E CA 1.082 57.470 56.400 -0.019 0.000 0.806 118 E CB -0.035 29.679 29.700 0.022 0.000 0.750 118 E HN 0.352 nan 8.360 nan 0.000 0.458 119 A N 0.488 123.282 122.820 -0.042 0.000 2.206 119 A HA 0.183 4.518 4.320 0.026 0.000 0.211 119 A C 1.677 179.195 177.584 -0.111 0.000 1.158 119 A CA 0.829 52.831 52.037 -0.059 0.000 0.761 119 A CB -0.330 18.656 19.000 -0.024 0.000 0.801 119 A HN 0.318 nan 8.150 nan 0.000 0.473 120 G N -1.410 107.293 108.800 -0.162 0.000 2.198 120 G HA2 -0.116 3.859 3.960 0.026 0.000 0.257 120 G HA3 -0.116 3.859 3.960 0.026 0.000 0.257 120 G C -0.054 174.661 174.900 -0.309 0.000 1.042 120 G CA 0.338 45.306 45.100 -0.221 0.000 0.791 120 G HN 0.913 nan 8.290 nan 0.000 0.502 121 V N -0.439 119.254 119.914 -0.368 0.000 2.914 121 V HA 0.875 5.011 4.120 0.026 0.000 0.314 121 V C -0.478 175.346 176.094 -0.451 0.000 1.084 121 V CA -1.016 61.092 62.300 -0.320 0.000 0.963 121 V CB 1.907 33.630 31.823 -0.166 0.000 1.025 121 V HN 0.231 nan 8.190 nan 0.000 0.432 122 F N 3.399 123.377 119.950 0.047 0.000 2.508 122 F HA 0.600 5.142 4.527 0.025 0.000 0.325 122 F C 0.200 176.051 175.800 0.085 0.000 1.090 122 F CA -0.684 57.384 58.000 0.113 0.000 0.945 122 F CB 1.608 40.745 39.000 0.228 0.000 1.156 122 F HN 0.196 nan 8.300 nan 0.000 0.463 123 I N 3.687 124.362 120.570 0.175 0.000 2.322 123 I HA 0.093 4.278 4.170 0.026 0.000 0.292 123 I C 0.896 177.088 176.117 0.126 0.000 1.060 123 I CA -0.125 61.172 61.300 -0.005 0.000 1.309 123 I CB 0.835 38.548 38.000 -0.478 0.000 1.415 123 I HN 0.613 nan 8.210 nan 0.000 0.492 124 V N 1.453 121.434 119.914 0.111 0.000 3.565 124 V HA 0.288 4.423 4.120 0.026 0.000 0.260 124 V C 0.618 176.735 176.094 0.037 0.000 1.231 124 V CA 0.412 62.749 62.300 0.061 0.000 1.100 124 V CB 0.320 32.114 31.823 -0.049 0.000 0.807 124 V HN 0.745 nan 8.190 nan 0.000 0.454 125 T N -1.139 113.443 114.554 0.047 0.000 2.886 125 T HA 0.692 5.057 4.350 0.026 0.000 0.330 125 T C -0.578 174.146 174.700 0.040 0.000 1.488 125 T CA 0.265 62.388 62.100 0.038 0.000 1.054 125 T CB 1.476 70.351 68.868 0.012 0.000 1.348 125 T HN 0.906 nan 8.240 nan 0.000 0.489 126 G N 1.250 110.070 108.800 0.033 0.000 2.645 126 G HA2 0.627 4.603 3.960 0.026 0.000 0.292 126 G HA3 0.627 4.603 3.960 0.026 0.000 0.292 126 G C -2.155 172.744 174.900 -0.002 0.000 1.415 126 G CA -0.443 44.667 45.100 0.017 0.000 0.785 126 G HN 0.785 nan 8.290 nan 0.000 0.483 127 D N -1.701 118.694 120.400 -0.008 0.000 2.655 127 D HA 0.671 5.327 4.640 0.026 0.000 0.229 127 D C -1.108 175.198 176.300 0.010 0.000 1.229 127 D CA -0.189 53.811 54.000 -0.001 0.000 0.807 127 D CB 2.253 43.067 40.800 0.024 0.000 1.514 127 D HN 0.360 nan 8.370 nan 0.000 0.444 128 T N 2.799 117.361 114.554 0.012 0.000 3.050 128 T HA 0.428 4.793 4.350 0.026 0.000 0.310 128 T C -0.981 173.768 174.700 0.080 0.000 0.978 128 T CA -0.911 61.222 62.100 0.055 0.000 1.013 128 T CB 1.097 69.977 68.868 0.021 0.000 1.000 128 T HN 0.090 nan 8.240 nan 0.000 0.447 129 K N 2.524 122.990 120.400 0.110 0.000 2.244 129 K HA 0.665 5.001 4.320 0.026 0.000 0.260 129 K C -0.777 175.885 176.600 0.103 0.000 0.951 129 K CA -0.772 55.570 56.287 0.092 0.000 0.826 129 K CB 2.445 34.995 32.500 0.084 0.000 1.108 129 K HN 0.378 nan 8.250 nan 0.000 0.433 130 V N 3.481 123.449 119.914 0.090 0.000 2.384 130 V HA 0.340 4.475 4.120 0.026 0.000 0.287 130 V C 0.064 176.196 176.094 0.063 0.000 1.020 130 V CA -1.066 61.285 62.300 0.085 0.000 0.850 130 V CB 1.527 33.415 31.823 0.107 0.000 0.987 130 V HN 0.527 nan 8.190 nan 0.000 0.436 131 V N 3.679 123.623 119.914 0.050 0.000 2.713 131 V HA 0.721 4.856 4.120 0.026 0.000 0.307 131 V C -2.535 173.579 176.094 0.032 0.000 1.052 131 V CA -2.870 59.454 62.300 0.041 0.000 0.967 131 V CB 1.360 33.208 31.823 0.042 0.000 1.019 131 V HN 0.634 nan 8.190 nan 0.000 0.459 132 P HA 0.140 nan 4.420 nan 0.000 0.269 132 P C -0.239 177.074 177.300 0.020 0.000 1.217 132 P CA -0.118 62.996 63.100 0.024 0.000 0.783 132 P CB 0.272 31.985 31.700 0.023 0.000 0.898 133 R N 1.466 121.977 120.500 0.018 0.000 2.494 133 R HA 0.140 4.496 4.340 0.026 0.000 0.291 133 R C 1.471 177.780 176.300 0.016 0.000 0.953 133 R CA 1.563 57.672 56.100 0.015 0.000 1.098 133 R CB -0.874 29.436 30.300 0.016 0.000 0.911 133 R HN 0.918 nan 8.270 nan 0.000 0.407 134 G N 1.562 110.369 108.800 0.013 0.000 2.241 134 G HA2 -0.390 3.585 3.960 0.026 0.000 0.244 134 G HA3 -0.390 3.585 3.960 0.026 0.000 0.244 134 G C 0.860 175.776 174.900 0.026 0.000 0.998 134 G CA 0.290 45.401 45.100 0.019 0.000 0.621 134 G HN 0.705 nan 8.290 nan 0.000 0.519 135 A N -0.628 122.207 122.820 0.025 0.000 2.066 135 A HA 0.469 4.804 4.320 0.026 0.000 0.218 135 A C 1.602 179.218 177.584 0.054 0.000 1.157 135 A CA 2.272 54.333 52.037 0.040 0.000 0.670 135 A CB -0.601 18.423 19.000 0.039 0.000 0.804 135 A HN 2.235 nan 8.150 nan 0.000 0.453 136 C N -2.805 116.500 119.300 0.009 0.000 3.239 136 C HA 0.637 5.113 4.460 0.026 0.000 0.317 136 C C -0.991 173.921 174.990 -0.131 0.000 1.310 136 C CA -1.046 57.947 59.018 -0.041 0.000 1.371 136 C CB 1.025 28.667 27.740 -0.163 0.000 1.714 136 C HN 0.309 nan 8.230 nan 0.000 0.473 137 D N 1.660 121.962 120.400 -0.163 0.000 2.470 137 D HA 0.305 4.961 4.640 0.026 0.000 0.226 137 D C 0.964 177.120 176.300 -0.241 0.000 1.196 137 D CA 0.633 54.564 54.000 -0.115 0.000 0.979 137 D CB -0.234 40.589 40.800 0.038 0.000 1.059 137 D HN 0.745 nan 8.370 nan 0.000 0.515 138 K N 1.252 121.545 120.400 -0.178 0.000 9.188 138 K HA -0.288 4.047 4.320 0.026 0.000 0.503 138 K C 0.443 176.927 176.600 -0.194 0.000 0.367 138 K CA 1.461 57.669 56.287 -0.132 0.000 1.958 138 K CB -0.947 31.516 32.500 -0.061 0.000 0.698 138 K HN 0.539 nan 8.250 nan 0.000 1.029 139 M N -0.163 119.227 119.600 -0.350 0.000 2.342 139 M HA 0.414 4.910 4.480 0.026 0.000 0.276 139 M C -1.887 174.236 176.300 -0.295 0.000 1.054 139 M CA -0.499 54.648 55.300 -0.256 0.000 0.930 139 M CB 1.304 33.891 32.600 -0.022 0.000 1.929 139 M HN 0.139 nan 8.290 nan 0.000 0.492 140 F N 4.666 124.648 119.950 0.053 0.000 2.561 140 F HA 0.768 5.304 4.527 0.017 0.000 0.321 140 F C -0.345 175.427 175.800 -0.047 0.000 1.065 140 F CA -1.039 56.972 58.000 0.018 0.000 0.934 140 F CB 2.014 41.023 39.000 0.014 0.000 1.215 140 F HN 0.365 nan 8.300 nan 0.000 0.471 141 I N 1.841 122.488 120.570 0.128 0.000 2.533 141 I HA 0.250 4.436 4.170 0.026 0.000 0.290 141 I C -0.959 175.184 176.117 0.042 0.000 1.056 141 I CA -0.764 60.463 61.300 -0.122 0.000 1.057 141 I CB 1.993 39.782 38.000 -0.352 0.000 1.240 141 I HN 0.572 nan 8.210 nan 0.000 0.423 142 N N 4.179 122.864 118.700 -0.025 0.000 2.430 142 N HA 0.487 5.242 4.740 0.026 0.000 0.292 142 N C -1.117 174.401 175.510 0.014 0.000 1.051 142 N CA -0.069 52.997 53.050 0.026 0.000 0.917 142 N CB 1.980 40.464 38.487 -0.006 0.000 1.164 142 N HN 0.739 nan 8.380 nan 0.000 0.484 143 T N -0.452 114.164 114.554 0.104 0.000 2.876 143 T HA 0.540 4.905 4.350 0.026 0.000 0.289 143 T C -0.510 174.223 174.700 0.055 0.000 1.014 143 T CA -0.664 61.464 62.100 0.048 0.000 0.986 143 T CB 1.525 70.401 68.868 0.015 0.000 1.021 143 T HN 0.295 nan 8.240 nan 0.000 0.458 144 T N 1.639 116.209 114.554 0.026 0.000 2.841 144 T HA 0.747 5.112 4.350 0.026 0.000 0.283 144 T C 0.158 174.878 174.700 0.034 0.000 1.000 144 T CA -0.801 61.317 62.100 0.029 0.000 0.977 144 T CB 1.590 70.470 68.868 0.020 0.000 0.979 144 T HN 1.072 nan 8.240 nan 0.000 0.446 145 G N 1.294 110.116 108.800 0.037 0.000 2.448 145 G HA2 0.732 4.708 3.960 0.026 0.000 0.324 145 G HA3 0.732 4.708 3.960 0.026 0.000 0.324 145 G C -1.511 173.417 174.900 0.048 0.000 1.203 145 G CA -0.498 44.627 45.100 0.041 0.000 0.954 145 G HN 0.697 nan 8.290 nan 0.000 0.480 146 I N 0.970 121.580 120.570 0.068 0.000 2.533 146 I HA 0.801 4.987 4.170 0.026 0.000 0.290 146 I C 0.189 176.335 176.117 0.048 0.000 1.056 146 I CA -0.238 61.106 61.300 0.073 0.000 1.057 146 I CB 2.124 40.194 38.000 0.116 0.000 1.240 146 I HN 0.745 nan 8.210 nan 0.000 0.423 147 G N 4.774 113.590 108.800 0.028 0.000 2.694 147 G HA2 0.542 4.518 3.960 0.026 0.000 0.290 147 G HA3 0.542 4.518 3.960 0.026 0.000 0.290 147 G C -1.684 173.221 174.900 0.008 0.000 1.386 147 G CA -0.651 44.448 45.100 -0.002 0.000 0.872 147 G HN 0.524 nan 8.290 nan 0.000 0.475 148 E N 0.261 120.458 120.200 -0.004 0.000 2.146 148 E HA 0.311 4.677 4.350 0.026 0.000 0.282 148 E C -0.080 176.521 176.600 0.001 0.000 0.989 148 E CA -0.316 56.087 56.400 0.005 0.000 0.799 148 E CB 2.082 31.784 29.700 0.003 0.000 1.088 148 E HN 0.300 nan 8.360 nan 0.000 0.397 149 I N 4.036 124.610 120.570 0.006 0.000 2.618 149 I HA -0.120 4.066 4.170 0.026 0.000 0.284 149 I C 1.077 177.196 176.117 0.003 0.000 1.146 149 I CA 0.370 61.673 61.300 0.005 0.000 1.425 149 I CB 0.530 38.534 38.000 0.007 0.000 1.383 149 I HN 0.578 nan 8.210 nan 0.000 0.562 150 L N 7.182 128.405 121.223 0.001 0.000 2.513 150 L HA 0.161 4.516 4.340 0.026 0.000 0.222 150 L C 0.045 176.917 176.870 0.003 0.000 1.096 150 L CA 0.103 54.943 54.840 0.001 0.000 0.857 150 L CB 0.019 42.076 42.059 -0.003 0.000 1.026 150 L HN 0.523 nan 8.230 nan 0.000 0.469 151 V N -5.257 114.660 119.914 0.006 0.000 3.087 151 V HA 0.582 4.717 4.120 0.026 0.000 0.306 151 V C -1.681 174.419 176.094 0.011 0.000 1.187 151 V CA -0.871 61.434 62.300 0.009 0.000 0.999 151 V CB 2.749 34.578 31.823 0.011 0.000 1.049 151 V HN -0.119 nan 8.190 nan 0.000 0.431 152 D N 2.721 123.128 120.400 0.011 0.000 2.788 152 D HA 0.577 5.232 4.640 0.026 0.000 0.247 152 D C -2.485 173.823 176.300 0.014 0.000 1.236 152 D CA -0.656 53.351 54.000 0.011 0.000 0.898 152 D CB 2.585 43.389 40.800 0.008 0.000 1.401 152 D HN 0.789 nan 8.370 nan 0.000 0.549 153 P HA 0.455 nan 4.420 nan 0.000 0.275 153 P C -0.840 176.473 177.300 0.022 0.000 1.228 153 P CA -0.575 62.533 63.100 0.013 0.000 0.786 153 P CB 1.091 32.796 31.700 0.007 0.000 0.927 154 A N 3.407 126.236 122.820 0.016 0.000 2.264 154 A HA 0.652 4.987 4.320 0.026 0.000 0.304 154 A C -2.368 175.231 177.584 0.024 0.000 1.100 154 A CA -1.664 50.385 52.037 0.019 0.000 0.839 154 A CB -0.487 18.520 19.000 0.012 0.000 1.121 154 A HN 0.415 nan 8.150 nan 0.000 0.496 155 P HA 0.320 nan 4.420 nan 0.000 0.269 155 P C -0.494 176.818 177.300 0.020 0.000 1.209 155 P CA 0.160 63.281 63.100 0.036 0.000 0.776 155 P CB 1.004 32.723 31.700 0.032 0.000 0.876 156 S N 0.431 116.142 115.700 0.019 0.000 2.542 156 S HA 0.488 4.974 4.470 0.026 0.000 0.276 156 S C 1.269 175.872 174.600 0.005 0.000 1.148 156 S CA -0.148 58.055 58.200 0.005 0.000 0.886 156 S CB 0.656 63.853 63.200 -0.005 0.000 1.109 156 S HN 0.499 nan 8.310 nan 0.000 0.458 157 G N 1.980 110.780 108.800 -0.000 0.000 2.462 157 G HA2 -0.172 3.803 3.960 0.026 0.000 0.220 157 G HA3 -0.172 3.803 3.960 0.026 0.000 0.220 157 G C 0.780 175.677 174.900 -0.006 0.000 1.121 157 G CA 1.331 46.430 45.100 -0.002 0.000 0.758 157 G HN 0.880 nan 8.290 nan 0.000 0.559 158 D N -0.615 119.777 120.400 -0.013 0.000 2.325 158 D HA 0.042 4.697 4.640 0.026 0.000 0.225 158 D C 1.805 178.082 176.300 -0.038 0.000 1.096 158 D CA -0.165 53.822 54.000 -0.021 0.000 0.844 158 D CB -0.213 40.574 40.800 -0.022 0.000 0.925 158 D HN 0.291 nan 8.370 nan 0.000 0.513 159 R N -0.066 120.410 120.500 -0.040 0.000 2.432 159 R HA 0.382 4.738 4.340 0.026 0.000 0.260 159 R C 0.350 176.590 176.300 -0.101 0.000 0.935 159 R CA -0.187 55.852 56.100 -0.101 0.000 1.080 159 R CB 0.862 31.099 30.300 -0.105 0.000 1.155 159 R HN 0.087 nan 8.270 nan 0.000 0.531 160 A N 2.620 125.439 122.820 -0.001 0.000 2.488 160 A HA 0.192 4.528 4.320 0.026 0.000 0.249 160 A C 0.216 177.819 177.584 0.031 0.000 1.083 160 A CA -0.005 52.069 52.037 0.061 0.000 0.768 160 A CB 0.074 19.105 19.000 0.051 0.000 1.017 160 A HN 0.391 nan 8.150 nan 0.000 0.496 161 R N 2.078 122.630 120.500 0.086 0.000 2.795 161 R HA 0.694 5.050 4.340 0.026 0.000 0.275 161 R C -3.248 173.095 176.300 0.072 0.000 0.981 161 R CA -2.108 54.021 56.100 0.049 0.000 0.917 161 R CB 0.897 31.201 30.300 0.007 0.000 1.202 161 R HN 0.306 nan 8.270 nan 0.000 0.469 162 P HA -0.015 nan 4.420 nan 0.000 0.261 162 P C 0.498 177.824 177.300 0.043 0.000 1.173 162 P CA 1.913 65.037 63.100 0.040 0.000 0.760 162 P CB 0.642 32.356 31.700 0.024 0.000 0.783 163 G N 1.997 110.817 108.800 0.034 0.000 2.217 163 G HA2 -0.203 3.773 3.960 0.026 0.000 0.246 163 G HA3 -0.203 3.773 3.960 0.026 0.000 0.246 163 G C -0.012 174.903 174.900 0.026 0.000 0.990 163 G CA -0.262 44.853 45.100 0.025 0.000 0.627 163 G HN 0.500 nan 8.290 nan 0.000 0.522 164 D N 1.465 121.892 120.400 0.045 0.000 2.443 164 D HA 0.543 5.199 4.640 0.026 0.000 0.239 164 D C 0.877 177.185 176.300 0.015 0.000 1.136 164 D CA 0.976 54.994 54.000 0.030 0.000 0.879 164 D CB 1.158 42.004 40.800 0.078 0.000 1.195 164 D HN 0.750 nan 8.370 nan 0.000 0.443 165 A N 2.639 125.454 122.820 -0.009 0.000 2.340 165 A HA 0.507 4.843 4.320 0.026 0.000 0.268 165 A C 0.118 177.703 177.584 0.000 0.000 1.100 165 A CA -0.454 51.581 52.037 -0.004 0.000 0.803 165 A CB 0.337 19.328 19.000 -0.015 0.000 1.043 165 A HN 0.571 nan 8.150 nan 0.000 0.488 166 I N 2.394 122.969 120.570 0.008 0.000 2.355 166 I HA 0.303 4.488 4.170 0.026 0.000 0.288 166 I C -0.717 175.401 176.117 0.003 0.000 0.999 166 I CA -0.018 61.287 61.300 0.007 0.000 1.163 166 I CB 1.092 39.100 38.000 0.013 0.000 1.316 166 I HN 0.455 nan 8.210 nan 0.000 0.454 167 L N 6.551 127.773 121.223 -0.002 0.000 2.334 167 L HA 0.616 4.971 4.340 0.026 0.000 0.273 167 L C -0.650 176.221 176.870 0.001 0.000 1.013 167 L CA -0.854 53.986 54.840 -0.001 0.000 0.816 167 L CB 2.312 44.368 42.059 -0.005 0.000 1.278 167 L HN 0.447 nan 8.230 nan 0.000 0.431 168 I N 0.443 121.017 120.570 0.006 0.000 2.603 168 I HA 0.251 4.436 4.170 0.026 0.000 0.300 168 I C 1.026 177.156 176.117 0.022 0.000 1.017 168 I CA 0.175 61.481 61.300 0.010 0.000 1.098 168 I CB 2.277 40.281 38.000 0.007 0.000 1.279 168 I HN 0.684 nan 8.210 nan 0.000 0.437 169 S N 3.460 119.177 115.700 0.028 0.000 2.524 169 S HA 0.598 5.083 4.470 0.026 0.000 0.216 169 S C 0.597 175.239 174.600 0.070 0.000 0.987 169 S CA 0.359 58.582 58.200 0.038 0.000 0.909 169 S CB -0.287 62.933 63.200 0.032 0.000 0.781 169 S HN 1.055 nan 8.310 nan 0.000 0.521 170 G N 1.032 109.881 108.800 0.082 0.000 2.341 170 G HA2 0.412 4.387 3.960 0.026 0.000 0.299 170 G HA3 0.412 4.387 3.960 0.026 0.000 0.299 170 G C -0.962 173.996 174.900 0.096 0.000 1.274 170 G CA -0.300 44.880 45.100 0.134 0.000 0.853 170 G HN 0.691 nan 8.290 nan 0.000 0.493 171 S N -0.033 115.737 115.700 0.117 0.000 2.579 171 S HA 0.579 5.064 4.470 0.026 0.000 0.275 171 S C 0.387 174.978 174.600 -0.016 0.000 1.345 171 S CA -0.095 58.115 58.200 0.016 0.000 1.031 171 S CB 0.742 63.945 63.200 0.005 0.000 0.892 171 S HN 0.560 nan 8.310 nan 0.000 0.529 172 M N 2.149 121.727 119.600 -0.038 0.000 2.336 172 M HA 0.507 5.002 4.480 0.026 0.000 0.342 172 M C 1.308 177.587 176.300 -0.035 0.000 1.128 172 M CA 0.516 55.796 55.300 -0.035 0.000 1.016 172 M CB 0.704 33.280 32.600 -0.040 0.000 1.665 172 M HN 1.277 nan 8.290 nan 0.000 0.445 173 G N 2.577 111.364 108.800 -0.021 0.000 2.213 173 G HA2 -0.254 3.722 3.960 0.026 0.000 0.226 173 G HA3 -0.254 3.722 3.960 0.026 0.000 0.226 173 G C 0.393 175.284 174.900 -0.015 0.000 0.992 173 G CA 0.480 45.571 45.100 -0.015 0.000 0.632 173 G HN 0.651 nan 8.290 nan 0.000 0.511 174 D N -0.303 120.088 120.400 -0.014 0.000 2.092 174 D HA -0.012 4.643 4.640 0.026 0.000 0.193 174 D C 1.773 178.077 176.300 0.007 0.000 0.994 174 D CA 1.633 55.626 54.000 -0.011 0.000 0.828 174 D CB -0.292 40.494 40.800 -0.023 0.000 0.963 174 D HN 0.610 nan 8.370 nan 0.000 0.450 175 H N -0.044 118.994 119.070 -0.053 0.000 2.290 175 H HA -0.065 4.506 4.556 0.025 0.000 0.298 175 H C 2.255 177.526 175.328 -0.096 0.000 1.087 175 H CA 2.315 58.322 56.048 -0.068 0.000 1.291 175 H CB -0.639 29.088 29.762 -0.059 0.000 1.369 175 H HN 0.141 nan 8.280 nan 0.000 0.492 176 G N 0.948 109.736 108.800 -0.020 0.000 2.476 176 G HA2 -0.276 3.699 3.960 0.026 0.000 0.218 176 G HA3 -0.276 3.699 3.960 0.026 0.000 0.218 176 G C 1.860 176.694 174.900 -0.111 0.000 1.164 176 G CA 0.856 45.916 45.100 -0.067 0.000 0.768 176 G HN 0.455 nan 8.290 nan 0.000 0.560 177 L N 0.627 121.803 121.223 -0.078 0.000 2.017 177 L HA -0.114 4.241 4.340 0.026 0.000 0.208 177 L C 3.201 180.042 176.870 -0.050 0.000 1.073 177 L CA 2.264 57.066 54.840 -0.063 0.000 0.745 177 L CB -0.566 41.443 42.059 -0.082 0.000 0.894 177 L HN 0.468 nan 8.230 nan 0.000 0.432 178 T N -0.777 113.722 114.554 -0.091 0.000 2.821 178 T HA -0.199 4.166 4.350 0.026 0.000 0.267 178 T C 1.832 176.464 174.700 -0.113 0.000 1.046 178 T CA 1.525 63.590 62.100 -0.058 0.000 1.139 178 T CB -0.445 68.418 68.868 -0.009 0.000 0.871 178 T HN 0.479 nan 8.240 nan 0.000 0.454 179 I N -0.330 120.056 120.570 -0.307 0.000 2.286 179 I HA 0.092 4.277 4.170 0.026 0.000 0.245 179 I C 2.040 178.094 176.117 -0.106 0.000 1.104 179 I CA 1.234 62.356 61.300 -0.295 0.000 1.397 179 I CB -0.658 37.023 38.000 -0.531 0.000 1.072 179 I HN 0.133 nan 8.210 nan 0.000 0.417 180 L N 1.450 122.629 121.223 -0.075 0.000 2.093 180 L HA -0.101 4.255 4.340 0.026 0.000 0.208 180 L C 2.873 179.782 176.870 0.066 0.000 1.085 180 L CA 2.097 56.938 54.840 0.001 0.000 0.755 180 L CB -1.467 40.597 42.059 0.008 0.000 0.904 180 L HN 0.658 nan 8.230 nan 0.000 0.435 181 S N -2.268 113.493 115.700 0.103 0.000 2.395 181 S HA -0.145 4.340 4.470 0.026 0.000 0.225 181 S C 1.845 176.504 174.600 0.099 0.000 1.027 181 S CA 0.267 58.571 58.200 0.174 0.000 0.965 181 S CB -0.302 63.098 63.200 0.333 0.000 0.812 181 S HN 0.360 nan 8.310 nan 0.000 0.482 182 Q N 1.478 121.324 119.800 0.076 0.000 2.061 182 Q HA -0.040 4.315 4.340 0.026 0.000 0.204 182 Q C 2.307 178.348 176.000 0.068 0.000 0.984 182 Q CA 1.541 57.390 55.803 0.077 0.000 0.846 182 Q CB -0.429 28.371 28.738 0.103 0.000 0.902 182 Q HN 0.620 nan 8.270 nan 0.000 0.421 183 R N 0.300 120.834 120.500 0.057 0.000 2.237 183 R HA -0.088 4.267 4.340 0.026 0.000 0.219 183 R C 1.228 177.559 176.300 0.052 0.000 1.080 183 R CA 0.888 57.020 56.100 0.053 0.000 0.995 183 R CB 0.245 30.568 30.300 0.039 0.000 0.875 183 R HN 0.297 nan 8.270 nan 0.000 0.462 184 Q N -1.514 118.320 119.800 0.056 0.000 2.179 184 Q HA 0.192 4.548 4.340 0.026 0.000 0.213 184 Q C 0.274 176.295 176.000 0.035 0.000 0.833 184 Q CA 0.330 56.164 55.803 0.052 0.000 0.990 184 Q CB 1.645 30.427 28.738 0.073 0.000 1.132 184 Q HN 0.431 nan 8.270 nan 0.000 0.493 185 G N 1.618 110.436 108.800 0.031 0.000 2.198 185 G HA2 -0.278 3.698 3.960 0.026 0.000 0.260 185 G HA3 -0.278 3.698 3.960 0.026 0.000 0.260 185 G C -0.195 174.691 174.900 -0.024 0.000 1.025 185 G CA 0.187 45.294 45.100 0.012 0.000 0.769 185 G HN 0.279 nan 8.290 nan 0.000 0.507 186 L N 0.178 121.379 121.223 -0.037 0.000 2.322 186 L HA 0.495 4.851 4.340 0.026 0.000 0.281 186 L C -0.385 176.408 176.870 -0.128 0.000 1.014 186 L CA -1.048 53.701 54.840 -0.151 0.000 0.815 186 L CB 1.598 43.503 42.059 -0.256 0.000 1.247 186 L HN 0.002 nan 8.230 nan 0.000 0.421 187 N N 2.816 121.411 118.700 -0.176 0.000 2.511 187 N HA 0.259 5.014 4.740 0.026 0.000 0.249 187 N C 0.280 175.692 175.510 -0.163 0.000 0.971 187 N CA -0.252 52.746 53.050 -0.085 0.000 0.938 187 N CB 1.485 39.951 38.487 -0.035 0.000 1.131 187 N HN 0.448 nan 8.380 nan 0.000 0.505 188 F N 1.168 121.084 119.950 -0.055 0.000 2.149 188 F HA 0.178 4.720 4.527 0.024 0.000 0.294 188 F C 1.395 177.157 175.800 -0.062 0.000 1.095 188 F CA 0.666 58.612 58.000 -0.089 0.000 1.276 188 F CB 0.355 39.303 39.000 -0.085 0.000 1.023 188 F HN 0.413 nan 8.300 nan 0.000 0.480 189 A N -1.472 121.443 122.820 0.158 0.000 2.610 189 A HA 0.683 5.018 4.320 0.026 0.000 0.291 189 A C 0.505 178.131 177.584 0.071 0.000 1.086 189 A CA -0.148 51.940 52.037 0.085 0.000 0.677 189 A CB 0.242 19.289 19.000 0.079 0.000 1.278 189 A HN 0.080 nan 8.150 nan 0.000 0.414 190 A N -0.298 122.553 122.820 0.051 0.000 2.019 190 A HA -0.049 4.286 4.320 0.026 0.000 0.219 190 A C 1.365 178.985 177.584 0.060 0.000 1.164 190 A CA 2.419 54.487 52.037 0.050 0.000 0.644 190 A CB -0.506 18.517 19.000 0.039 0.000 0.805 190 A HN 0.822 nan 8.150 nan 0.000 0.449 191 D N -0.705 119.730 120.400 0.059 0.000 2.310 191 D HA -0.025 4.630 4.640 0.026 0.000 0.212 191 D C 0.032 176.369 176.300 0.061 0.000 0.965 191 D CA 0.568 54.604 54.000 0.059 0.000 0.879 191 D CB -0.017 40.813 40.800 0.050 0.000 0.921 191 D HN 0.141 nan 8.370 nan 0.000 0.510 192 V N 1.805 121.760 119.914 0.068 0.000 2.294 192 V HA 0.333 4.468 4.120 0.026 0.000 0.272 192 V C 0.240 176.381 176.094 0.079 0.000 1.027 192 V CA -0.666 61.672 62.300 0.063 0.000 0.823 192 V CB 0.483 32.350 31.823 0.073 0.000 1.030 192 V HN 0.337 nan 8.190 nan 0.000 0.457 193 C N 1.722 121.069 119.300 0.078 0.000 3.291 193 C HA 0.806 5.282 4.460 0.026 0.000 0.316 193 C C 0.331 175.393 174.990 0.120 0.000 1.391 193 C CA -0.980 58.107 59.018 0.115 0.000 1.394 193 C CB 1.334 29.155 27.740 0.136 0.000 1.744 193 C HN 0.634 nan 8.230 nan 0.000 0.461 194 S N 0.733 116.561 115.700 0.213 0.000 2.563 194 S HA 0.225 4.710 4.470 0.026 0.000 0.284 194 S C 0.853 175.580 174.600 0.212 0.000 1.331 194 S CA 0.752 59.131 58.200 0.298 0.000 1.047 194 S CB 0.204 63.770 63.200 0.611 0.000 0.859 194 S HN 0.954 nan 8.310 nan 0.000 0.514 195 D N 1.789 122.267 120.400 0.131 0.000 2.368 195 D HA 0.087 4.742 4.640 0.026 0.000 0.218 195 D C 0.395 176.794 176.300 0.165 0.000 1.112 195 D CA -0.181 53.776 54.000 -0.072 0.000 0.834 195 D CB -0.502 40.033 40.800 -0.441 0.000 0.953 195 D HN 0.299 nan 8.370 nan 0.000 0.505 196 S N 0.116 115.959 115.700 0.238 0.000 2.998 196 S HA 0.312 4.798 4.470 0.026 0.000 0.348 196 S C -0.088 174.620 174.600 0.180 0.000 1.210 196 S CA 0.217 58.584 58.200 0.277 0.000 1.118 196 S CB -0.653 62.790 63.200 0.406 0.000 0.832 196 S HN 0.568 nan 8.310 nan 0.000 0.516 197 A N 4.482 127.237 122.820 -0.108 0.000 2.605 197 A HA 0.625 4.960 4.320 0.026 0.000 0.294 197 A C -0.346 176.929 177.584 -0.515 0.000 1.062 197 A CA -0.700 51.006 52.037 -0.552 0.000 0.682 197 A CB 1.331 20.245 19.000 -0.144 0.000 1.278 197 A HN 0.613 nan 8.150 nan 0.000 0.410 198 S N 0.475 115.812 115.700 -0.605 0.000 2.523 198 S HA 0.443 4.929 4.470 0.026 0.000 0.275 198 S C 0.642 175.163 174.600 -0.132 0.000 1.281 198 S CA -0.302 57.766 58.200 -0.221 0.000 1.050 198 S CB 0.122 63.255 63.200 -0.112 0.000 0.937 198 S HN 0.518 nan 8.310 nan 0.000 0.492 199 L N 3.643 124.826 121.223 -0.068 0.000 2.808 199 L HA 0.128 4.484 4.340 0.026 0.000 0.246 199 L C 1.902 178.748 176.870 -0.039 0.000 1.153 199 L CA -0.203 54.608 54.840 -0.049 0.000 0.956 199 L CB -0.241 41.803 42.059 -0.024 0.000 1.270 199 L HN 0.604 nan 8.230 nan 0.000 0.528 200 N N 1.271 119.947 118.700 -0.040 0.000 2.149 200 N HA -0.242 4.514 4.740 0.026 0.000 0.188 200 N C 1.674 177.161 175.510 -0.039 0.000 1.019 200 N CA 1.387 54.416 53.050 -0.036 0.000 0.857 200 N CB -0.212 38.251 38.487 -0.040 0.000 0.997 200 N HN 0.353 nan 8.380 nan 0.000 0.426 201 R N 0.426 120.898 120.500 -0.046 0.000 2.075 201 R HA 0.052 4.408 4.340 0.026 0.000 0.232 201 R C 2.441 178.718 176.300 -0.039 0.000 1.126 201 R CA 1.239 57.312 56.100 -0.044 0.000 0.963 201 R CB -0.374 29.896 30.300 -0.050 0.000 0.858 201 R HN 0.086 nan 8.270 nan 0.000 0.435 202 V N 0.585 120.474 119.914 -0.041 0.000 2.332 202 V HA -0.219 3.916 4.120 0.026 0.000 0.248 202 V C 2.365 178.443 176.094 -0.026 0.000 1.055 202 V CA 1.636 63.916 62.300 -0.034 0.000 1.038 202 V CB -0.554 31.249 31.823 -0.034 0.000 0.651 202 V HN 0.105 nan 8.190 nan 0.000 0.450 203 V N 0.193 120.093 119.914 -0.024 0.000 2.295 203 V HA -0.317 3.818 4.120 0.026 0.000 0.246 203 V C 2.527 178.611 176.094 -0.018 0.000 1.049 203 V CA 2.403 64.692 62.300 -0.018 0.000 1.024 203 V CB -0.632 31.182 31.823 -0.015 0.000 0.648 203 V HN 0.694 nan 8.190 nan 0.000 0.447 204 E N 0.421 120.608 120.200 -0.022 0.000 2.070 204 E HA -0.316 4.049 4.350 0.026 0.000 0.197 204 E C 2.318 178.907 176.600 -0.018 0.000 1.004 204 E CA 1.982 58.370 56.400 -0.020 0.000 0.805 204 E CB -0.190 29.495 29.700 -0.025 0.000 0.744 204 E HN 0.548 nan 8.360 nan 0.000 0.451 205 K N 0.117 120.505 120.400 -0.021 0.000 2.097 205 K HA -0.121 4.214 4.320 0.026 0.000 0.205 205 K C 2.275 178.864 176.600 -0.017 0.000 1.050 205 K CA 0.981 57.256 56.287 -0.019 0.000 0.938 205 K CB -0.060 32.427 32.500 -0.022 0.000 0.718 205 K HN 0.193 nan 8.250 nan 0.000 0.442 206 L N 0.237 121.449 121.223 -0.018 0.000 1.989 206 L HA -0.211 4.144 4.340 0.026 0.000 0.211 206 L C 2.379 179.241 176.870 -0.015 0.000 1.071 206 L CA 1.119 55.949 54.840 -0.017 0.000 0.749 206 L CB -0.384 41.666 42.059 -0.017 0.000 0.890 206 L HN 0.057 nan 8.230 nan 0.000 0.431 207 V N -0.178 119.729 119.914 -0.011 0.000 2.379 207 V HA -0.220 3.915 4.120 0.026 0.000 0.245 207 V C 2.166 178.257 176.094 -0.006 0.000 1.044 207 V CA 1.470 63.766 62.300 -0.006 0.000 1.036 207 V CB -0.037 31.784 31.823 -0.003 0.000 0.664 207 V HN 0.329 nan 8.190 nan 0.000 0.453 208 L N -1.068 120.150 121.223 -0.008 0.000 2.249 208 L HA 0.038 4.393 4.340 0.026 0.000 0.207 208 L C 2.259 179.124 176.870 -0.008 0.000 1.090 208 L CA 1.094 55.930 54.840 -0.007 0.000 0.802 208 L CB -0.256 41.798 42.059 -0.008 0.000 0.947 208 L HN 0.339 nan 8.230 nan 0.000 0.453 209 E N -0.833 119.361 120.200 -0.011 0.000 2.290 209 E HA -0.006 4.360 4.350 0.026 0.000 0.199 209 E C 2.127 178.720 176.600 -0.013 0.000 0.912 209 E CA 0.353 56.746 56.400 -0.011 0.000 0.924 209 E CB 0.513 30.206 29.700 -0.012 0.000 0.901 209 E HN 0.153 nan 8.360 nan 0.000 0.487 210 V N 0.555 120.460 119.914 -0.016 0.000 2.374 210 V HA 0.109 4.245 4.120 0.026 0.000 0.241 210 V C 1.112 177.194 176.094 -0.020 0.000 1.034 210 V CA 1.073 63.362 62.300 -0.020 0.000 1.037 210 V CB -0.572 31.237 31.823 -0.024 0.000 0.682 210 V HN 0.452 nan 8.190 nan 0.000 0.463 211 G N 0.258 109.047 108.800 -0.018 0.000 2.814 211 G HA2 -0.108 3.867 3.960 0.026 0.000 0.677 211 G HA3 -0.108 3.867 3.960 0.026 0.000 0.677 211 G C -0.114 174.773 174.900 -0.021 0.000 1.429 211 G CA 0.068 45.161 45.100 -0.012 0.000 0.868 211 G HN 0.623 nan 8.290 nan 0.000 0.553 212 D N -1.794 118.605 120.400 -0.002 0.000 2.772 212 D HA -0.169 4.487 4.640 0.026 0.000 0.233 212 D C 0.847 177.119 176.300 -0.047 0.000 1.143 212 D CA 1.197 55.200 54.000 0.005 0.000 0.700 212 D CB -0.959 39.831 40.800 -0.017 0.000 1.076 212 D HN 0.799 nan 8.370 nan 0.000 0.430 213 I N 1.025 121.592 120.570 -0.005 0.000 2.517 213 I HA 0.027 4.212 4.170 0.026 0.000 0.285 213 I C 1.999 178.180 176.117 0.107 0.000 1.106 213 I CA 0.314 61.609 61.300 -0.010 0.000 1.402 213 I CB 0.248 38.251 38.000 0.003 0.000 1.399 213 I HN 0.231 nan 8.210 nan 0.000 0.535 214 H N 4.589 123.658 119.070 -0.003 0.000 2.329 214 H HA 0.191 4.762 4.556 0.025 0.000 0.306 214 H C -0.113 175.212 175.328 -0.004 0.000 1.062 214 H CA 0.551 56.597 56.048 -0.003 0.000 1.364 214 H CB 0.773 30.534 29.762 -0.001 0.000 1.409 214 H HN 0.358 nan 8.280 nan 0.000 0.519 215 V N 1.593 121.582 119.914 0.126 0.000 2.760 215 V HA 0.315 4.450 4.120 0.026 0.000 0.309 215 V C -0.851 175.263 176.094 0.033 0.000 1.077 215 V CA -0.732 61.605 62.300 0.062 0.000 0.910 215 V CB 2.750 34.603 31.823 0.050 0.000 1.008 215 V HN 0.132 nan 8.190 nan 0.000 0.424 216 L N 4.202 125.438 121.223 0.021 0.000 2.386 216 L HA 0.831 5.186 4.340 0.026 0.000 0.271 216 L C -0.421 176.452 176.870 0.005 0.000 0.993 216 L CA -0.531 54.315 54.840 0.010 0.000 0.819 216 L CB 2.355 44.418 42.059 0.007 0.000 1.294 216 L HN 0.712 nan 8.230 nan 0.000 0.414 217 R N 1.310 121.810 120.500 0.000 0.000 2.643 217 R HA 0.339 4.694 4.340 0.026 0.000 0.269 217 R C -2.001 174.295 176.300 -0.007 0.000 1.037 217 R CA -0.664 55.433 56.100 -0.004 0.000 0.894 217 R CB 1.883 32.178 30.300 -0.009 0.000 1.238 217 R HN 0.696 nan 8.270 nan 0.000 0.459 218 D N 4.224 124.619 120.400 -0.007 0.000 2.329 218 D HA 0.224 4.879 4.640 0.026 0.000 0.232 218 D C -2.332 173.957 176.300 -0.017 0.000 1.088 218 D CA -1.988 52.008 54.000 -0.008 0.000 0.835 218 D CB 1.767 42.567 40.800 -0.000 0.000 1.078 218 D HN 0.255 nan 8.370 nan 0.000 0.495 219 P HA 0.033 nan 4.420 nan 0.000 0.244 219 P C 0.622 177.904 177.300 -0.030 0.000 1.769 219 P CA -0.108 62.972 63.100 -0.033 0.000 1.102 219 P CB 0.188 31.863 31.700 -0.043 0.000 1.937 220 T N 1.308 115.846 114.554 -0.028 0.000 3.699 220 T HA 0.199 4.564 4.350 0.026 0.000 0.195 220 T C 0.793 175.484 174.700 -0.016 0.000 0.717 220 T CA -0.306 61.777 62.100 -0.028 0.000 2.349 220 T CB -0.356 68.493 68.868 -0.033 0.000 2.324 220 T HN 0.067 nan 8.240 nan 0.000 0.330 221 R N 1.236 121.725 120.500 -0.019 0.000 2.522 221 R HA 0.422 4.777 4.340 0.026 0.000 0.284 221 R C 1.501 177.804 176.300 0.005 0.000 1.032 221 R CA 1.127 57.224 56.100 -0.005 0.000 1.049 221 R CB -0.074 30.214 30.300 -0.020 0.000 0.956 221 R HN 1.013 nan 8.270 nan 0.000 0.422 222 G N 1.191 110.012 108.800 0.035 0.000 2.253 222 G HA2 -0.236 3.739 3.960 0.026 0.000 0.251 222 G HA3 -0.236 3.739 3.960 0.026 0.000 0.251 222 G C 0.678 175.588 174.900 0.016 0.000 0.998 222 G CA -0.005 45.135 45.100 0.067 0.000 0.621 222 G HN 1.251 nan 8.290 nan 0.000 0.524 223 G N -0.939 107.850 108.800 -0.018 0.000 2.698 223 G HA2 0.037 4.012 3.960 0.026 0.000 0.233 223 G HA3 0.037 4.012 3.960 0.026 0.000 0.233 223 G C 0.805 175.630 174.900 -0.125 0.000 1.352 223 G CA 0.584 45.646 45.100 -0.064 0.000 0.879 223 G HN 1.662 nan 8.290 nan 0.000 0.567 224 L N 0.329 121.463 121.223 -0.149 0.000 2.012 224 L HA 0.157 4.512 4.340 0.026 0.000 0.210 224 L C 3.248 179.987 176.870 -0.217 0.000 1.073 224 L CA 3.558 58.307 54.840 -0.151 0.000 0.748 224 L CB -1.099 40.880 42.059 -0.134 0.000 0.891 224 L HN 1.606 nan 8.230 nan 0.000 0.431 225 A N -1.964 120.615 122.820 -0.403 0.000 1.902 225 A HA -0.188 4.147 4.320 0.026 0.000 0.217 225 A C 2.225 179.641 177.584 -0.281 0.000 1.181 225 A CA 2.301 54.046 52.037 -0.487 0.000 0.623 225 A CB -1.032 17.275 19.000 -1.155 0.000 0.818 225 A HN 0.528 nan 8.150 nan 0.000 0.443 226 T N -1.026 113.402 114.554 -0.211 0.000 3.057 226 T HA -0.010 4.355 4.350 0.026 0.000 0.254 226 T C 2.024 176.689 174.700 -0.059 0.000 1.094 226 T CA 1.389 63.446 62.100 -0.073 0.000 1.088 226 T CB -0.140 68.731 68.868 0.004 0.000 0.934 226 T HN 0.765 nan 8.240 nan 0.000 0.497 227 T N 1.290 115.801 114.554 -0.072 0.000 2.904 227 T HA 0.071 4.437 4.350 0.026 0.000 0.267 227 T C 1.975 176.646 174.700 -0.048 0.000 1.059 227 T CA 0.586 62.656 62.100 -0.050 0.000 1.137 227 T CB -0.545 68.298 68.868 -0.042 0.000 0.879 227 T HN 0.303 nan 8.240 nan 0.000 0.467 228 L N 0.723 121.906 121.223 -0.065 0.000 2.083 228 L HA -0.007 4.348 4.340 0.026 0.000 0.209 228 L C 2.680 179.523 176.870 -0.045 0.000 1.083 228 L CA 1.581 56.389 54.840 -0.054 0.000 0.752 228 L CB -0.695 41.323 42.059 -0.068 0.000 0.899 228 L HN 0.325 nan 8.230 nan 0.000 0.433 229 N N -0.209 118.462 118.700 -0.048 0.000 2.188 229 N HA -0.168 4.587 4.740 0.026 0.000 0.184 229 N C 1.729 177.226 175.510 -0.022 0.000 1.018 229 N CA 0.995 54.027 53.050 -0.031 0.000 0.858 229 N CB 0.058 38.534 38.487 -0.020 0.000 0.989 229 N HN 0.328 nan 8.380 nan 0.000 0.426 230 E N 0.328 120.514 120.200 -0.023 0.000 2.031 230 E HA -0.162 4.203 4.350 0.026 0.000 0.193 230 E C 1.821 178.412 176.600 -0.015 0.000 0.994 230 E CA 0.961 57.351 56.400 -0.017 0.000 0.800 230 E CB -0.105 29.584 29.700 -0.019 0.000 0.752 230 E HN 0.387 nan 8.360 nan 0.000 0.447 231 I N 1.202 121.763 120.570 -0.016 0.000 2.202 231 I HA -0.260 3.925 4.170 0.026 0.000 0.242 231 I C 2.599 178.712 176.117 -0.008 0.000 1.091 231 I CA 0.982 62.276 61.300 -0.009 0.000 1.368 231 I CB -0.357 37.639 38.000 -0.005 0.000 1.058 231 I HN 0.074 nan 8.210 nan 0.000 0.410 232 A N 0.958 123.771 122.820 -0.012 0.000 1.917 232 A HA -0.202 4.133 4.320 0.026 0.000 0.219 232 A C 2.425 180.003 177.584 -0.010 0.000 1.182 232 A CA 2.223 54.253 52.037 -0.011 0.000 0.633 232 A CB -1.568 17.419 19.000 -0.021 0.000 0.819 232 A HN 0.492 nan 8.150 nan 0.000 0.448 233 G N -1.272 107.521 108.800 -0.012 0.000 2.404 233 G HA2 -0.204 3.772 3.960 0.026 0.000 0.215 233 G HA3 -0.204 3.772 3.960 0.026 0.000 0.215 233 G C 1.620 176.514 174.900 -0.010 0.000 1.174 233 G CA 0.929 46.022 45.100 -0.011 0.000 0.780 233 G HN 0.633 nan 8.290 nan 0.000 0.537 234 Q N 0.241 120.035 119.800 -0.011 0.000 2.119 234 Q HA -0.025 4.331 4.340 0.026 0.000 0.201 234 Q C 2.651 178.644 176.000 -0.012 0.000 0.972 234 Q CA 1.387 57.184 55.803 -0.011 0.000 0.847 234 Q CB -0.020 28.712 28.738 -0.011 0.000 0.903 234 Q HN 0.432 nan 8.270 nan 0.000 0.433 235 S N 0.267 115.961 115.700 -0.010 0.000 2.558 235 S HA -0.009 4.476 4.470 0.026 0.000 0.217 235 S C -0.012 174.583 174.600 -0.009 0.000 0.975 235 S CA -0.040 58.154 58.200 -0.011 0.000 0.912 235 S CB 0.380 63.577 63.200 -0.005 0.000 0.776 235 S HN 0.249 nan 8.310 nan 0.000 0.526 236 Q N -0.156 119.640 119.800 -0.007 0.000 2.452 236 Q HA -0.204 4.151 4.340 0.026 0.000 0.318 236 Q C -0.144 175.856 176.000 0.001 0.000 1.386 236 Q CA 0.879 56.679 55.803 -0.005 0.000 0.872 236 Q CB -2.121 26.613 28.738 -0.007 0.000 1.151 236 Q HN 0.630 nan 8.270 nan 0.000 0.417 237 A N -0.934 121.888 122.820 0.004 0.000 2.504 237 A HA 0.881 5.216 4.320 0.026 0.000 0.285 237 A C -0.910 176.682 177.584 0.014 0.000 1.261 237 A CA -0.031 52.016 52.037 0.016 0.000 0.741 237 A CB 2.158 21.172 19.000 0.023 0.000 1.327 237 A HN 0.556 nan 8.150 nan 0.000 0.441 238 V N -0.562 119.373 119.914 0.035 0.000 2.540 238 V HA 0.584 4.720 4.120 0.026 0.000 0.302 238 V C -0.798 175.316 176.094 0.033 0.000 1.035 238 V CA -0.658 61.648 62.300 0.010 0.000 0.873 238 V CB 0.667 32.490 31.823 0.001 0.000 0.992 238 V HN 0.991 nan 8.190 nan 0.000 0.428 239 C N 7.022 126.297 119.300 -0.042 0.000 2.347 239 C HA 0.576 5.051 4.460 0.026 0.000 0.353 239 C C 0.001 174.925 174.990 -0.110 0.000 1.273 239 C CA -0.368 58.640 59.018 -0.017 0.000 1.861 239 C CB -0.657 27.067 27.740 -0.025 0.000 2.420 239 C HN 0.905 nan 8.230 nan 0.000 0.542 240 H N 1.738 120.813 119.070 0.008 0.000 2.511 240 H HA 0.558 5.130 4.556 0.026 0.000 0.328 240 H C -0.689 174.650 175.328 0.017 0.000 1.044 240 H CA -0.123 55.937 56.048 0.019 0.000 1.212 240 H CB 1.785 31.561 29.762 0.023 0.000 1.428 240 H HN 0.380 nan 8.280 nan 0.000 0.483 241 V N 4.388 124.356 119.914 0.090 0.000 2.823 241 V HA 0.155 4.290 4.120 0.026 0.000 0.312 241 V C -0.612 175.516 176.094 0.055 0.000 1.072 241 V CA -0.838 61.493 62.300 0.051 0.000 0.937 241 V CB 2.937 34.763 31.823 0.005 0.000 1.013 241 V HN 0.425 nan 8.190 nan 0.000 0.430 242 L N 3.172 124.416 121.223 0.036 0.000 2.280 242 L HA 0.459 4.815 4.340 0.026 0.000 0.287 242 L C 1.231 178.104 176.870 0.005 0.000 1.023 242 L CA 0.445 55.299 54.840 0.023 0.000 0.819 242 L CB 1.044 43.115 42.059 0.020 0.000 1.212 242 L HN 0.836 nan 8.230 nan 0.000 0.420 243 E N 1.349 121.548 120.200 -0.002 0.000 2.070 243 E HA -0.268 4.098 4.350 0.026 0.000 0.197 243 E C 1.271 177.862 176.600 -0.015 0.000 1.004 243 E CA 2.143 58.537 56.400 -0.010 0.000 0.805 243 E CB 0.274 29.966 29.700 -0.013 0.000 0.744 243 E HN 0.911 nan 8.360 nan 0.000 0.451 244 T N -1.883 112.662 114.554 -0.015 0.000 2.962 244 T HA 0.030 4.396 4.350 0.026 0.000 0.270 244 T C 1.751 176.442 174.700 -0.015 0.000 1.088 244 T CA 0.923 63.013 62.100 -0.016 0.000 1.127 244 T CB -0.046 68.813 68.868 -0.015 0.000 0.883 244 T HN 0.222 nan 8.240 nan 0.000 0.493 245 A N 0.944 123.758 122.820 -0.009 0.000 2.132 245 A HA 0.469 4.805 4.320 0.026 0.000 0.213 245 A C 1.089 178.666 177.584 -0.010 0.000 1.154 245 A CA -0.139 51.895 52.037 -0.006 0.000 0.753 245 A CB -0.155 18.847 19.000 0.002 0.000 0.826 245 A HN 0.422 nan 8.150 nan 0.000 0.469 246 V N 3.406 123.310 119.914 -0.017 0.000 2.439 246 V HA 0.196 4.332 4.120 0.026 0.000 0.271 246 V C -2.209 173.861 176.094 -0.040 0.000 1.040 246 V CA -1.407 60.878 62.300 -0.025 0.000 1.002 246 V CB 0.472 32.277 31.823 -0.030 0.000 1.000 246 V HN 0.335 nan 8.190 nan 0.000 0.477 247 P HA 0.360 nan 4.420 nan 0.000 0.282 247 P C -0.955 176.276 177.300 -0.115 0.000 1.262 247 P CA -0.134 62.907 63.100 -0.098 0.000 0.773 247 P CB 1.433 33.080 31.700 -0.088 0.000 0.879 248 V N 4.739 124.571 119.914 -0.137 0.000 2.612 248 V HA 0.297 4.433 4.120 0.026 0.000 0.301 248 V C 0.531 176.540 176.094 -0.141 0.000 1.059 248 V CA -0.860 61.370 62.300 -0.116 0.000 0.886 248 V CB 1.891 33.669 31.823 -0.074 0.000 1.007 248 V HN 0.468 nan 8.190 nan 0.000 0.426 249 R N 2.130 122.544 120.500 -0.143 0.000 2.623 249 R HA 0.078 4.434 4.340 0.026 0.000 0.271 249 R C 1.433 177.685 176.300 -0.081 0.000 1.043 249 R CA 0.002 56.029 56.100 -0.121 0.000 1.083 249 R CB 0.830 31.089 30.300 -0.068 0.000 0.974 249 R HN 0.868 nan 8.270 nan 0.000 0.436 250 E N 1.565 121.728 120.200 -0.062 0.000 2.086 250 E HA -0.290 4.075 4.350 0.026 0.000 0.200 250 E C 1.575 178.148 176.600 -0.045 0.000 1.012 250 E CA 2.220 58.594 56.400 -0.043 0.000 0.812 250 E CB 0.111 29.797 29.700 -0.024 0.000 0.743 250 E HN 0.726 nan 8.360 nan 0.000 0.453 251 S N -0.469 115.210 115.700 -0.036 0.000 2.399 251 S HA -0.117 4.368 4.470 0.026 0.000 0.231 251 S C 2.068 176.606 174.600 -0.104 0.000 1.022 251 S CA 1.237 59.414 58.200 -0.039 0.000 0.983 251 S CB -0.330 62.870 63.200 0.000 0.000 0.803 251 S HN 0.154 nan 8.310 nan 0.000 0.480 252 V N 2.208 122.064 119.914 -0.097 0.000 2.323 252 V HA -0.060 4.075 4.120 0.026 0.000 0.244 252 V C 2.959 178.967 176.094 -0.143 0.000 1.041 252 V CA 1.711 63.934 62.300 -0.128 0.000 1.025 252 V CB -0.746 31.025 31.823 -0.086 0.000 0.656 252 V HN 0.438 nan 8.190 nan 0.000 0.451 253 R N 0.442 120.882 120.500 -0.101 0.000 2.096 253 R HA -0.190 4.165 4.340 0.026 0.000 0.240 253 R C 2.232 178.477 176.300 -0.092 0.000 1.139 253 R CA 1.891 57.943 56.100 -0.080 0.000 0.952 253 R CB -0.528 29.739 30.300 -0.055 0.000 0.854 253 R HN 0.528 nan 8.270 nan 0.000 0.436 254 N N -0.200 118.440 118.700 -0.100 0.000 2.188 254 N HA -0.098 4.657 4.740 0.026 0.000 0.184 254 N C 1.798 177.185 175.510 -0.206 0.000 1.018 254 N CA 1.473 54.472 53.050 -0.085 0.000 0.858 254 N CB -0.560 37.902 38.487 -0.041 0.000 0.989 254 N HN 0.340 nan 8.380 nan 0.000 0.426 255 G N 0.103 108.605 108.800 -0.497 0.000 2.408 255 G HA2 -0.192 3.784 3.960 0.026 0.000 0.217 255 G HA3 -0.192 3.784 3.960 0.026 0.000 0.217 255 G C 1.830 176.405 174.900 -0.542 0.000 1.150 255 G CA 0.705 45.098 45.100 -1.179 0.000 0.776 255 G HN 0.342 nan 8.290 nan 0.000 0.542 256 C N 1.228 120.364 119.300 -0.274 0.000 2.457 256 C HA 0.007 4.482 4.460 0.026 0.000 0.278 256 C C 3.472 178.435 174.990 -0.045 0.000 1.309 256 C CA 1.426 60.370 59.018 -0.123 0.000 1.735 256 C CB -0.621 27.070 27.740 -0.083 0.000 1.992 256 C HN 0.589 nan 8.230 nan 0.000 0.493 257 S N 0.110 115.796 115.700 -0.024 0.000 2.414 257 S HA -0.116 4.369 4.470 0.026 0.000 0.227 257 S C 1.652 176.296 174.600 0.074 0.000 1.022 257 S CA 0.854 59.066 58.200 0.020 0.000 0.958 257 S CB -0.843 62.370 63.200 0.021 0.000 0.797 257 S HN 0.582 nan 8.310 nan 0.000 0.493 258 F N 1.940 121.875 119.950 -0.026 0.000 2.293 258 F HA 0.284 4.826 4.527 0.024 0.000 0.300 258 F C 1.558 177.408 175.800 0.084 0.000 1.086 258 F CA 1.032 59.073 58.000 0.069 0.000 1.375 258 F CB -0.016 39.110 39.000 0.211 0.000 1.045 258 F HN 0.143 nan 8.300 nan 0.000 0.516 259 L N -0.583 120.729 121.223 0.148 0.000 2.640 259 L HA 0.320 4.675 4.340 0.026 0.000 0.230 259 L C 1.443 178.312 176.870 -0.003 0.000 1.123 259 L CA 0.457 55.344 54.840 0.079 0.000 0.900 259 L CB -0.390 41.767 42.059 0.164 0.000 1.146 259 L HN 0.271 nan 8.230 nan 0.000 0.484 260 G N 1.268 110.055 108.800 -0.022 0.000 2.198 260 G HA2 -0.275 3.700 3.960 0.026 0.000 0.260 260 G HA3 -0.275 3.700 3.960 0.026 0.000 0.260 260 G C 0.020 174.904 174.900 -0.027 0.000 1.025 260 G CA 0.142 45.222 45.100 -0.033 0.000 0.769 260 G HN 0.259 nan 8.290 nan 0.000 0.507 261 L N -0.262 120.950 121.223 -0.017 0.000 2.344 261 L HA 0.617 4.972 4.340 0.026 0.000 0.272 261 L C -0.132 176.736 176.870 -0.004 0.000 1.035 261 L CA -1.074 53.758 54.840 -0.013 0.000 0.807 261 L CB 1.456 43.509 42.059 -0.010 0.000 1.237 261 L HN 0.073 nan 8.230 nan 0.000 0.442 262 D N 2.700 123.114 120.400 0.023 0.000 2.392 262 D HA 0.232 4.888 4.640 0.026 0.000 0.228 262 D C -1.771 174.590 176.300 0.102 0.000 1.074 262 D CA -2.017 52.027 54.000 0.074 0.000 0.838 262 D CB 2.068 42.939 40.800 0.119 0.000 1.067 262 D HN 0.182 nan 8.370 nan 0.000 0.511 263 P HA -0.088 nan 4.420 nan 0.000 0.221 263 P C 1.490 178.802 177.300 0.020 0.000 1.145 263 P CA 0.606 63.718 63.100 0.019 0.000 0.795 263 P CB 0.417 32.108 31.700 -0.015 0.000 0.775 264 L N -2.948 118.300 121.223 0.041 0.000 2.478 264 L HA -0.026 4.329 4.340 0.026 0.000 0.223 264 L C 1.625 178.359 176.870 -0.228 0.000 1.140 264 L CA 0.989 55.779 54.840 -0.082 0.000 0.842 264 L CB -0.711 41.280 42.059 -0.113 0.000 0.953 264 L HN -0.060 nan 8.230 nan 0.000 0.452 265 Y N -1.016 119.273 120.300 -0.019 0.000 2.500 265 Y HA 0.320 4.885 4.550 0.025 0.000 0.246 265 Y C 0.665 176.556 175.900 -0.014 0.000 1.146 265 Y CA -0.574 57.516 58.100 -0.017 0.000 1.230 265 Y CB 0.460 38.910 38.460 -0.018 0.000 1.214 265 Y HN -0.049 nan 8.280 nan 0.000 0.526 266 L N 0.804 122.086 121.223 0.098 0.000 2.350 266 L HA 0.535 4.890 4.340 0.026 0.000 0.275 266 L C 0.578 177.474 176.870 0.043 0.000 1.099 266 L CA -1.022 53.855 54.840 0.062 0.000 0.808 266 L CB 0.960 43.041 42.059 0.037 0.000 1.149 266 L HN 0.073 nan 8.230 nan 0.000 0.442 267 A N 4.322 127.178 122.820 0.060 0.000 2.511 267 A HA 0.203 4.539 4.320 0.026 0.000 0.242 267 A C -0.213 177.412 177.584 0.069 0.000 1.069 267 A CA -0.183 51.888 52.037 0.057 0.000 0.763 267 A CB -0.140 18.909 19.000 0.083 0.000 1.001 267 A HN 0.816 nan 8.150 nan 0.000 0.498 268 N N 1.169 119.872 118.700 0.006 0.000 2.404 268 N HA 0.382 5.138 4.740 0.026 0.000 0.297 268 N C -0.476 174.974 175.510 -0.100 0.000 1.163 268 N CA -0.536 52.506 53.050 -0.013 0.000 0.864 268 N CB 1.752 40.229 38.487 -0.017 0.000 1.247 268 N HN 0.671 nan 8.380 nan 0.000 0.510 269 E N -0.150 119.971 120.200 -0.132 0.000 2.759 269 E HA 0.206 4.571 4.350 0.026 0.000 0.220 269 E C 0.144 176.734 176.600 -0.017 0.000 0.974 269 E CA -0.011 56.299 56.400 -0.151 0.000 1.148 269 E CB 1.044 30.503 29.700 -0.402 0.000 1.059 269 E HN 0.816 nan 8.360 nan 0.000 0.493 270 G N 0.984 109.787 108.800 0.006 0.000 5.021 270 G HA2 0.155 4.130 3.960 0.026 0.000 0.254 270 G HA3 0.155 4.130 3.960 0.026 0.000 0.254 270 G C 0.055 175.019 174.900 0.107 0.000 0.932 270 G CA -0.285 44.864 45.100 0.082 0.000 0.743 270 G HN -0.228 nan 8.290 nan 0.000 0.441 271 K N 0.428 120.854 120.400 0.042 0.000 2.477 271 K HA 0.737 5.072 4.320 0.026 0.000 0.255 271 K C -1.066 175.545 176.600 0.018 0.000 0.952 271 K CA -0.734 55.575 56.287 0.037 0.000 0.826 271 K CB 2.781 35.288 32.500 0.011 0.000 1.331 271 K HN 0.262 nan 8.250 nan 0.000 0.437 272 L N -1.543 119.690 121.223 0.016 0.000 2.376 272 L HA 0.691 5.046 4.340 0.026 0.000 0.258 272 L C -0.760 176.111 176.870 0.002 0.000 1.013 272 L CA -0.855 53.988 54.840 0.005 0.000 0.822 272 L CB 0.909 42.971 42.059 0.004 0.000 1.388 272 L HN 0.465 nan 8.230 nan 0.000 0.413 273 I N 1.381 121.949 120.570 -0.004 0.000 2.392 273 I HA 0.558 4.743 4.170 0.026 0.000 0.295 273 I C -0.495 175.622 176.117 -0.001 0.000 0.985 273 I CA -0.226 61.072 61.300 -0.005 0.000 1.221 273 I CB 1.678 39.672 38.000 -0.011 0.000 1.366 273 I HN 0.815 nan 8.210 nan 0.000 0.467 274 C N 8.026 127.324 119.300 -0.002 0.000 2.364 274 C HA 0.688 5.164 4.460 0.026 0.000 0.324 274 C C -0.515 174.472 174.990 -0.005 0.000 1.234 274 C CA -0.545 58.471 59.018 -0.003 0.000 1.417 274 C CB -0.497 27.237 27.740 -0.009 0.000 2.101 274 C HN 0.692 nan 8.230 nan 0.000 0.466 275 I N 7.432 128.004 120.570 0.003 0.000 2.433 275 I HA 0.687 4.872 4.170 0.026 0.000 0.292 275 I C -0.345 175.751 176.117 -0.034 0.000 1.001 275 I CA -0.434 60.869 61.300 0.005 0.000 1.119 275 I CB 1.547 39.572 38.000 0.041 0.000 1.289 275 I HN 0.782 nan 8.210 nan 0.000 0.438 276 L N 4.626 125.780 121.223 -0.115 0.000 2.710 276 L HA 0.697 5.053 4.340 0.026 0.000 0.260 276 L C -3.067 173.633 176.870 -0.285 0.000 0.993 276 L CA -2.001 52.644 54.840 -0.325 0.000 0.877 276 L CB 1.884 43.813 42.059 -0.216 0.000 1.461 276 L HN 0.148 nan 8.230 nan 0.000 0.413 277 P HA 0.029 nan 4.420 nan 0.000 0.267 277 P C 0.130 177.375 177.300 -0.092 0.000 1.201 277 P CA 0.175 63.176 63.100 -0.164 0.000 0.775 277 P CB 0.654 32.275 31.700 -0.132 0.000 0.854 278 E N 3.045 123.217 120.200 -0.046 0.000 2.097 278 E HA -0.272 4.093 4.350 0.026 0.000 0.196 278 E C 1.505 178.086 176.600 -0.031 0.000 1.000 278 E CA 1.770 58.152 56.400 -0.031 0.000 0.804 278 E CB -0.517 29.173 29.700 -0.015 0.000 0.740 278 E HN 0.533 nan 8.360 nan 0.000 0.454 279 E N -0.084 120.097 120.200 -0.031 0.000 2.418 279 E HA -0.154 4.212 4.350 0.026 0.000 0.197 279 E C 1.442 178.024 176.600 -0.030 0.000 1.026 279 E CA 0.672 57.057 56.400 -0.025 0.000 0.862 279 E CB -0.074 29.615 29.700 -0.018 0.000 0.799 279 E HN 0.118 nan 8.360 nan 0.000 0.518 280 R N -0.050 120.423 120.500 -0.045 0.000 2.334 280 R HA 0.317 4.673 4.340 0.026 0.000 0.212 280 R C 2.057 178.330 176.300 -0.044 0.000 0.897 280 R CA 0.787 56.859 56.100 -0.047 0.000 1.056 280 R CB 0.169 30.430 30.300 -0.065 0.000 1.046 280 R HN 0.251 nan 8.270 nan 0.000 0.513 281 A N 0.682 123.478 122.820 -0.041 0.000 1.902 281 A HA -0.190 4.145 4.320 0.026 0.000 0.217 281 A C 1.867 179.437 177.584 -0.024 0.000 1.181 281 A CA 1.575 53.591 52.037 -0.034 0.000 0.623 281 A CB -0.233 18.750 19.000 -0.028 0.000 0.818 281 A HN 0.169 nan 8.150 nan 0.000 0.443 282 E N -0.032 120.156 120.200 -0.020 0.000 2.051 282 E HA -0.041 4.325 4.350 0.026 0.000 0.192 282 E C 2.224 178.815 176.600 -0.015 0.000 0.991 282 E CA 1.470 57.862 56.400 -0.015 0.000 0.799 282 E CB -0.531 29.161 29.700 -0.013 0.000 0.748 282 E HN 0.490 nan 8.360 nan 0.000 0.449 283 A N 0.665 123.474 122.820 -0.018 0.000 1.908 283 A HA -0.128 4.207 4.320 0.026 0.000 0.218 283 A C 2.396 179.968 177.584 -0.020 0.000 1.181 283 A CA 2.259 54.285 52.037 -0.018 0.000 0.627 283 A CB -0.976 18.012 19.000 -0.019 0.000 0.818 283 A HN 0.323 nan 8.150 nan 0.000 0.445 284 A N -0.481 122.325 122.820 -0.023 0.000 1.902 284 A HA -0.067 4.269 4.320 0.026 0.000 0.217 284 A C 2.206 179.779 177.584 -0.017 0.000 1.181 284 A CA 1.481 53.504 52.037 -0.023 0.000 0.623 284 A CB -0.613 18.369 19.000 -0.030 0.000 0.818 284 A HN 0.487 nan 8.150 nan 0.000 0.443 285 L N -0.825 120.389 121.223 -0.015 0.000 2.083 285 L HA -0.225 4.130 4.340 0.026 0.000 0.209 285 L C 3.031 179.895 176.870 -0.010 0.000 1.083 285 L CA 1.292 56.127 54.840 -0.009 0.000 0.752 285 L CB -0.498 41.557 42.059 -0.006 0.000 0.899 285 L HN 0.482 nan 8.230 nan 0.000 0.433 286 A N -0.793 122.020 122.820 -0.012 0.000 1.908 286 A HA -0.176 4.159 4.320 0.026 0.000 0.218 286 A C 2.213 179.787 177.584 -0.016 0.000 1.181 286 A CA 1.854 53.883 52.037 -0.013 0.000 0.627 286 A CB -0.737 18.255 19.000 -0.013 0.000 0.818 286 A HN 0.280 nan 8.150 nan 0.000 0.445 287 V N 0.063 119.966 119.914 -0.017 0.000 2.307 287 V HA -0.229 3.906 4.120 0.026 0.000 0.245 287 V C 2.550 178.631 176.094 -0.021 0.000 1.045 287 V CA 1.860 64.148 62.300 -0.020 0.000 1.024 287 V CB -0.738 31.073 31.823 -0.020 0.000 0.651 287 V HN 0.577 nan 8.190 nan 0.000 0.449 288 L N -0.502 120.711 121.223 -0.016 0.000 2.079 288 L HA -0.197 4.159 4.340 0.026 0.000 0.210 288 L C 2.706 179.567 176.870 -0.015 0.000 1.081 288 L CA 1.600 56.432 54.840 -0.013 0.000 0.752 288 L CB -0.661 41.395 42.059 -0.004 0.000 0.896 288 L HN 0.235 nan 8.230 nan 0.000 0.433 289 R N 0.090 120.581 120.500 -0.016 0.000 2.159 289 R HA -0.149 4.206 4.340 0.026 0.000 0.237 289 R C 1.631 177.909 176.300 -0.036 0.000 1.131 289 R CA 1.108 57.194 56.100 -0.023 0.000 0.982 289 R CB -0.135 30.154 30.300 -0.019 0.000 0.868 289 R HN 0.516 nan 8.270 nan 0.000 0.453 290 E N -0.307 119.872 120.200 -0.036 0.000 2.474 290 E HA 0.080 4.445 4.350 0.026 0.000 0.195 290 E C 0.771 177.338 176.600 -0.056 0.000 1.039 290 E CA -0.165 56.208 56.400 -0.044 0.000 0.881 290 E CB 0.765 30.443 29.700 -0.036 0.000 0.970 290 E HN 0.255 nan 8.360 nan 0.000 0.486 291 G N 2.383 111.150 108.800 -0.054 0.000 2.557 291 G HA2 0.285 4.260 3.960 0.026 0.000 0.292 291 G HA3 0.285 4.260 3.960 0.026 0.000 0.292 291 G C -2.590 172.246 174.900 -0.107 0.000 1.237 291 G CA -1.187 43.872 45.100 -0.069 0.000 0.978 291 G HN -0.149 nan 8.290 nan 0.000 0.498 292 P HA 0.090 nan 4.420 nan 0.000 0.265 292 P C -0.273 176.868 177.300 -0.265 0.000 1.193 292 P CA 0.360 63.268 63.100 -0.321 0.000 0.765 292 P CB 0.204 31.706 31.700 -0.331 0.000 0.823 293 H N 0.671 119.719 119.070 -0.037 0.000 3.010 293 H HA -0.167 4.405 4.556 0.026 0.000 0.272 293 H C 1.483 176.781 175.328 -0.049 0.000 1.151 293 H CA 1.152 57.182 56.048 -0.030 0.000 1.159 293 H CB -2.178 27.591 29.762 0.012 0.000 1.295 293 H HN 0.696 nan 8.280 nan 0.000 0.344 294 G N 1.388 110.179 108.800 -0.016 0.000 2.625 294 G HA2 -0.186 3.789 3.960 0.026 0.000 0.214 294 G HA3 -0.186 3.789 3.960 0.026 0.000 0.214 294 G C 1.607 176.469 174.900 -0.063 0.000 1.132 294 G CA 0.671 45.759 45.100 -0.021 0.000 0.782 294 G HN 0.657 nan 8.290 nan 0.000 0.538 295 E N 1.001 121.104 120.200 -0.162 0.000 2.208 295 E HA -0.272 4.094 4.350 0.026 0.000 0.202 295 E C 0.899 177.357 176.600 -0.237 0.000 1.014 295 E CA 1.554 57.784 56.400 -0.284 0.000 0.819 295 E CB -0.650 28.733 29.700 -0.528 0.000 0.735 295 E HN 0.721 nan 8.360 nan 0.000 0.469 296 H N 0.077 119.164 119.070 0.030 0.000 2.592 296 H HA 0.512 5.083 4.556 0.025 0.000 0.279 296 H C 0.346 175.683 175.328 0.016 0.000 1.089 296 H CA -0.229 55.832 56.048 0.021 0.000 1.150 296 H CB 0.823 30.599 29.762 0.023 0.000 1.575 296 H HN 0.262 nan 8.280 nan 0.000 0.547 297 A N 1.630 124.507 122.820 0.095 0.000 2.565 297 A HA 0.462 4.797 4.320 0.026 0.000 0.237 297 A C 0.356 177.970 177.584 0.050 0.000 1.053 297 A CA 0.655 52.727 52.037 0.058 0.000 0.755 297 A CB -0.201 18.815 19.000 0.027 0.000 0.980 297 A HN 0.456 nan 8.150 nan 0.000 0.506 298 A N 2.379 125.221 122.820 0.036 0.000 2.604 298 A HA 0.651 4.987 4.320 0.026 0.000 0.295 298 A C -0.094 177.499 177.584 0.014 0.000 1.067 298 A CA -0.695 51.357 52.037 0.026 0.000 0.683 298 A CB 0.801 19.819 19.000 0.029 0.000 1.281 298 A HN 1.005 nan 8.150 nan 0.000 0.407 299 R N 1.633 122.140 120.500 0.010 0.000 2.370 299 R HA 0.322 4.677 4.340 0.026 0.000 0.309 299 R C 0.403 176.708 176.300 0.008 0.000 1.059 299 R CA 0.274 56.378 56.100 0.007 0.000 0.981 299 R CB -0.019 30.284 30.300 0.005 0.000 0.972 299 R HN 0.803 nan 8.270 nan 0.000 0.437 300 I N 0.848 121.423 120.570 0.008 0.000 4.057 300 I HA 0.457 4.642 4.170 0.026 0.000 0.334 300 I C 0.513 176.640 176.117 0.017 0.000 1.308 300 I CA 0.022 61.326 61.300 0.008 0.000 1.125 300 I CB 0.853 38.853 38.000 -0.000 0.000 1.034 300 I HN 0.703 nan 8.210 nan 0.000 0.401 301 G N 1.111 109.924 108.800 0.023 0.000 2.336 301 G HA2 0.440 4.415 3.960 0.026 0.000 0.286 301 G HA3 0.440 4.415 3.960 0.026 0.000 0.286 301 G C -1.425 173.500 174.900 0.041 0.000 1.269 301 G CA 0.079 45.205 45.100 0.042 0.000 0.873 301 G HN 0.490 nan 8.290 nan 0.000 0.494 302 S N -1.833 113.907 115.700 0.066 0.000 2.607 302 S HA 0.757 5.242 4.470 0.026 0.000 0.273 302 S C -1.133 173.518 174.600 0.085 0.000 1.148 302 S CA -0.612 57.622 58.200 0.056 0.000 0.833 302 S CB 1.674 64.895 63.200 0.034 0.000 1.130 302 S HN 1.337 nan 8.310 nan 0.000 0.470 303 V N 1.707 121.662 119.914 0.068 0.000 2.481 303 V HA 0.585 4.720 4.120 0.026 0.000 0.286 303 V C -0.072 176.068 176.094 0.075 0.000 1.042 303 V CA -0.378 61.970 62.300 0.080 0.000 0.928 303 V CB 1.134 32.997 31.823 0.066 0.000 0.986 303 V HN 0.886 nan 8.190 nan 0.000 0.462 304 K N 1.922 122.383 120.400 0.102 0.000 2.435 304 K HA 0.560 4.895 4.320 0.026 0.000 0.251 304 K C -0.317 176.322 176.600 0.064 0.000 0.954 304 K CA -0.578 55.750 56.287 0.068 0.000 0.820 304 K CB 2.330 34.856 32.500 0.044 0.000 1.292 304 K HN 0.800 nan 8.250 nan 0.000 0.436 305 S N -0.079 115.642 115.700 0.035 0.000 2.593 305 S HA 0.179 4.664 4.470 0.026 0.000 0.269 305 S C 0.458 175.079 174.600 0.034 0.000 1.334 305 S CA -0.937 57.279 58.200 0.028 0.000 1.015 305 S CB 0.714 63.922 63.200 0.014 0.000 0.912 305 S HN 0.282 nan 8.310 nan 0.000 0.541 306 V N 2.609 122.539 119.914 0.026 0.000 2.557 306 V HA 0.414 4.549 4.120 0.026 0.000 0.301 306 V C 1.658 177.763 176.094 0.019 0.000 1.026 306 V CA 1.352 63.667 62.300 0.025 0.000 1.137 306 V CB -0.465 31.366 31.823 0.013 0.000 0.917 306 V HN 1.514 nan 8.190 nan 0.000 0.484 307 G N 3.376 112.190 108.800 0.024 0.000 2.157 307 G HA2 -0.264 3.711 3.960 0.026 0.000 0.248 307 G HA3 -0.264 3.711 3.960 0.026 0.000 0.248 307 G C 0.758 175.662 174.900 0.006 0.000 0.979 307 G CA 0.491 45.599 45.100 0.013 0.000 0.650 307 G HN 0.740 nan 8.290 nan 0.000 0.529 308 E N -0.663 119.543 120.200 0.009 0.000 2.112 308 E HA 0.166 4.531 4.350 0.026 0.000 0.190 308 E C 2.468 179.037 176.600 -0.052 0.000 0.979 308 E CA 0.768 57.156 56.400 -0.020 0.000 0.814 308 E CB 0.008 29.693 29.700 -0.025 0.000 0.762 308 E HN 0.608 nan 8.360 nan 0.000 0.460 309 L N -1.143 120.049 121.223 -0.052 0.000 2.062 309 L HA 0.151 4.506 4.340 0.026 0.000 0.202 309 L C 1.486 178.334 176.870 -0.036 0.000 1.079 309 L CA 1.110 55.903 54.840 -0.079 0.000 0.755 309 L CB 0.164 42.133 42.059 -0.151 0.000 0.913 309 L HN 0.262 nan 8.230 nan 0.000 0.445 310 G N -4.051 104.739 108.800 -0.016 0.000 2.825 310 G HA2 0.384 4.359 3.960 0.026 0.000 0.100 310 G HA3 0.384 4.359 3.960 0.026 0.000 0.100 310 G C 0.032 174.932 174.900 -0.001 0.000 1.195 310 G CA 0.273 45.385 45.100 0.020 0.000 1.317 310 G HN 0.397 nan 8.290 nan 0.000 0.632 311 A N -1.681 121.142 122.820 0.005 0.000 3.688 311 A HA 0.316 4.652 4.320 0.026 0.000 0.233 311 A C 1.483 179.064 177.584 -0.006 0.000 0.905 311 A CA 1.495 53.529 52.037 -0.005 0.000 1.744 311 A CB -1.966 17.025 19.000 -0.015 0.000 0.863 311 A HN 2.538 nan 8.150 nan 0.000 0.743 312 A N 0.251 123.069 122.820 -0.003 0.000 2.540 312 A HA 0.530 4.866 4.320 0.026 0.000 0.239 312 A C 0.554 178.136 177.584 -0.003 0.000 1.061 312 A CA 1.135 53.162 52.037 -0.017 0.000 0.758 312 A CB -0.017 18.955 19.000 -0.045 0.000 0.991 312 A HN 0.773 nan 8.150 nan 0.000 0.502 313 R N 1.262 121.755 120.500 -0.012 0.000 2.549 313 R HA 0.584 4.939 4.340 0.026 0.000 0.259 313 R C 0.603 176.899 176.300 -0.007 0.000 1.095 313 R CA 0.348 56.444 56.100 -0.006 0.000 1.148 313 R CB 0.691 30.986 30.300 -0.008 0.000 1.181 313 R HN 0.955 nan 8.270 nan 0.000 0.571 314 A N 0.482 123.300 122.820 -0.003 0.000 2.546 314 A HA 0.377 4.712 4.320 0.026 0.000 0.243 314 A C 1.083 178.661 177.584 -0.010 0.000 1.063 314 A CA 0.954 52.989 52.037 -0.004 0.000 0.757 314 A CB -0.847 18.151 19.000 -0.003 0.000 0.991 314 A HN 0.920 nan 8.150 nan 0.000 0.503 315 G N 1.247 110.040 108.800 -0.012 0.000 2.195 315 G HA2 -0.201 3.775 3.960 0.026 0.000 0.246 315 G HA3 -0.201 3.775 3.960 0.026 0.000 0.246 315 G C 0.203 175.088 174.900 -0.025 0.000 0.984 315 G CA 0.471 45.561 45.100 -0.016 0.000 0.633 315 G HN 0.922 nan 8.290 nan 0.000 0.525 316 Q N -0.348 119.430 119.800 -0.035 0.000 2.227 316 Q HA 0.624 4.980 4.340 0.026 0.000 0.245 316 Q C -0.513 175.435 176.000 -0.087 0.000 0.926 316 Q CA -0.564 55.208 55.803 -0.052 0.000 0.895 316 Q CB 2.558 31.264 28.738 -0.054 0.000 1.230 316 Q HN 0.189 nan 8.270 nan 0.000 0.450 317 V N 2.199 122.060 119.914 -0.089 0.000 2.376 317 V HA 0.295 4.431 4.120 0.026 0.000 0.287 317 V C -0.701 175.315 176.094 -0.130 0.000 1.015 317 V CA -0.694 61.536 62.300 -0.116 0.000 0.834 317 V CB 1.624 33.400 31.823 -0.078 0.000 1.001 317 V HN 0.538 nan 8.190 nan 0.000 0.428 318 V N 6.774 126.548 119.914 -0.233 0.000 2.384 318 V HA 0.677 4.813 4.120 0.026 0.000 0.287 318 V C -0.389 175.672 176.094 -0.056 0.000 1.020 318 V CA -0.516 61.683 62.300 -0.168 0.000 0.850 318 V CB 1.533 33.218 31.823 -0.230 0.000 0.987 318 V HN 0.938 nan 8.190 nan 0.000 0.436 319 M N 5.594 125.215 119.600 0.035 0.000 2.129 319 M HA 0.489 4.984 4.480 0.026 0.000 0.348 319 M C -0.029 176.341 176.300 0.117 0.000 1.116 319 M CA -0.355 54.982 55.300 0.061 0.000 1.022 319 M CB 0.999 33.615 32.600 0.028 0.000 1.599 319 M HN 0.910 nan 8.290 nan 0.000 0.449 320 E N 3.544 123.815 120.200 0.119 0.000 2.265 320 E HA 0.100 4.465 4.350 0.026 0.000 0.272 320 E C -0.841 175.721 176.600 -0.062 0.000 1.067 320 E CA -0.035 56.357 56.400 -0.014 0.000 0.900 320 E CB 0.832 30.536 29.700 0.006 0.000 1.017 320 E HN 0.644 nan 8.360 nan 0.000 0.431 321 T N 3.293 117.774 114.554 -0.122 0.000 2.868 321 T HA 0.195 4.560 4.350 0.026 0.000 0.292 321 T C 1.145 175.804 174.700 -0.068 0.000 1.028 321 T CA 0.202 62.258 62.100 -0.072 0.000 1.059 321 T CB 1.215 70.040 68.868 -0.072 0.000 0.991 321 T HN 0.659 nan 8.240 nan 0.000 0.531 322 A N 2.027 124.822 122.820 -0.042 0.000 2.070 322 A HA 0.041 4.376 4.320 0.026 0.000 0.220 322 A C 1.945 179.506 177.584 -0.038 0.000 1.159 322 A CA 1.198 53.214 52.037 -0.035 0.000 0.656 322 A CB -0.620 18.366 19.000 -0.024 0.000 0.800 322 A HN 0.783 nan 8.150 nan 0.000 0.453 323 L N -1.855 119.342 121.223 -0.043 0.000 2.558 323 L HA 0.239 4.594 4.340 0.026 0.000 0.225 323 L C 1.623 178.462 176.870 -0.052 0.000 1.128 323 L CA 0.552 55.369 54.840 -0.039 0.000 0.868 323 L CB -0.284 41.757 42.059 -0.030 0.000 1.006 323 L HN 0.532 nan 8.230 nan 0.000 0.454 324 G N -0.274 108.477 108.800 -0.083 0.000 2.163 324 G HA2 -0.178 3.798 3.960 0.026 0.000 0.213 324 G HA3 -0.178 3.798 3.960 0.026 0.000 0.213 324 G C 0.388 175.187 174.900 -0.168 0.000 0.991 324 G CA -0.235 44.803 45.100 -0.103 0.000 0.653 324 G HN 0.509 nan 8.290 nan 0.000 0.518 325 G N -1.066 107.619 108.800 -0.192 0.000 2.890 325 G HA2 0.706 4.681 3.960 0.026 0.000 0.189 325 G HA3 0.706 4.681 3.960 0.026 0.000 0.189 325 G C -0.699 173.896 174.900 -0.509 0.000 1.342 325 G CA -0.494 44.462 45.100 -0.240 0.000 1.026 325 G HN 0.515 nan 8.290 nan 0.000 0.579 326 H N -1.757 117.324 119.070 0.018 0.000 2.895 326 H HA 0.709 5.280 4.556 0.025 0.000 0.373 326 H C -0.465 174.871 175.328 0.013 0.000 1.174 326 H CA -0.673 55.387 56.048 0.019 0.000 1.144 326 H CB 2.276 32.053 29.762 0.026 0.000 1.793 326 H HN 0.594 nan 8.280 nan 0.000 0.551 327 R N 1.952 122.535 120.500 0.138 0.000 2.538 327 R HA 0.428 4.783 4.340 0.026 0.000 0.292 327 R C -1.854 174.486 176.300 0.066 0.000 1.008 327 R CA -0.983 55.166 56.100 0.081 0.000 0.896 327 R CB 0.971 31.305 30.300 0.056 0.000 1.187 327 R HN 0.500 nan 8.270 nan 0.000 0.440 328 L N 5.522 126.774 121.223 0.048 0.000 2.361 328 L HA 0.325 4.680 4.340 0.026 0.000 0.278 328 L C -1.060 175.842 176.870 0.052 0.000 1.113 328 L CA 0.122 54.978 54.840 0.027 0.000 0.849 328 L CB 0.759 42.826 42.059 0.014 0.000 1.155 328 L HN 0.714 nan 8.230 nan 0.000 0.452 329 L N 5.750 127.000 121.223 0.046 0.000 2.328 329 L HA 0.338 4.694 4.340 0.026 0.000 0.280 329 L C 0.325 177.258 176.870 0.106 0.000 1.111 329 L CA -0.154 54.746 54.840 0.101 0.000 0.909 329 L CB 0.031 42.093 42.059 0.006 0.000 1.277 329 L HN 0.678 nan 8.230 nan 0.000 0.433 330 S N 2.440 118.231 115.700 0.152 0.000 2.693 330 S HA 0.531 5.016 4.470 0.026 0.000 0.276 330 S C 0.228 174.951 174.600 0.205 0.000 1.192 330 S CA -0.758 57.511 58.200 0.115 0.000 0.994 330 S CB 1.511 64.747 63.200 0.060 0.000 1.012 330 S HN 0.454 nan 8.310 nan 0.000 0.550 331 M N 1.714 121.392 119.600 0.131 0.000 2.245 331 M HA 0.160 4.655 4.480 0.026 0.000 0.330 331 M C 0.546 176.906 176.300 0.100 0.000 1.098 331 M CA -0.063 55.324 55.300 0.146 0.000 1.172 331 M CB 0.017 32.660 32.600 0.071 0.000 1.467 331 M HN 0.549 nan 8.290 nan 0.000 0.454 332 L N 1.042 122.323 121.223 0.097 0.000 2.002 332 L HA -0.133 4.222 4.340 0.026 0.000 0.166 332 L C 0.357 177.201 176.870 -0.044 0.000 0.784 332 L CA 1.044 55.870 54.840 -0.022 0.000 1.088 332 L CB -0.197 41.872 42.059 0.017 0.000 1.079 332 L HN 0.679 nan 8.230 nan 0.000 0.486 337 L N 3.985 125.203 121.223 -0.008 0.000 2.433 337 L HA 0.443 4.799 4.340 0.026 0.000 0.256 337 L C -2.284 174.584 176.870 -0.003 0.000 1.063 337 L CA -1.393 53.445 54.840 -0.003 0.000 0.922 337 L CB 1.273 43.334 42.059 0.003 0.000 1.238 337 L HN 0.158 nan 8.230 nan 0.000 0.466 338 P HA 0.277 nan 4.420 nan 0.000 0.282 338 P C -0.121 177.180 177.300 0.002 0.000 1.249 338 P CA -0.422 62.676 63.100 -0.004 0.000 0.806 338 P CB 0.911 32.611 31.700 0.001 0.000 0.984 339 R N 0.664 121.162 120.500 -0.002 0.000 3.516 339 R HA -0.188 4.167 4.340 0.026 0.000 0.271 339 R C 0.958 177.269 176.300 0.019 0.000 1.098 339 R CA 0.507 56.615 56.100 0.014 0.000 0.732 339 R CB -2.075 28.251 30.300 0.042 0.000 1.152 339 R HN 0.487 nan 8.270 nan 0.000 0.455 340 I N -2.358 118.220 120.570 0.013 0.000 3.111 340 I HA 0.001 4.186 4.170 0.026 0.000 0.272 340 I C 1.210 177.396 176.117 0.115 0.000 1.268 340 I CA 0.093 61.404 61.300 0.017 0.000 1.467 340 I CB -0.101 37.913 38.000 0.024 0.000 1.087 340 I HN 0.335 nan 8.210 nan 0.000 0.467 341 C N 0.000 119.357 119.300 0.094 0.000 2.653 341 C HA 0.000 4.475 4.460 0.026 0.000 0.325 341 C CA 0.000 59.102 59.018 0.141 0.000 1.963 341 C CB 0.000 27.794 27.740 0.091 0.000 2.134 341 C HN 0.000 nan 8.230 nan 0.000 0.568