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 3kra_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTXXX XXXXXXXXXX XXXXXTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 F N 2.718 122.668 119.950 0.001 0.000 2.411 2 F HA 0.471 4.997 4.527 -0.001 0.000 0.355 2 F C -0.271 175.549 175.800 0.034 0.000 1.117 2 F CA -0.421 57.572 58.000 -0.013 0.000 1.139 2 F CB 0.589 39.547 39.000 -0.069 0.000 1.120 2 F HN 0.569 nan 8.300 nan 0.000 0.493 3 D N 6.248 126.268 120.400 -0.633 0.000 2.483 3 D HA -0.003 4.636 4.640 -0.001 0.000 0.220 3 D C 0.940 176.818 176.300 -0.703 0.000 1.173 3 D CA -0.087 53.632 54.000 -0.468 0.000 0.964 3 D CB -0.327 40.313 40.800 -0.266 0.000 1.046 3 D HN 0.495 nan 8.370 nan 0.000 0.517 4 F N 3.000 122.565 119.950 -0.641 0.000 2.126 4 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 4 F C 1.534 177.249 175.800 -0.141 0.000 1.096 4 F CA 1.477 59.281 58.000 -0.328 0.000 1.255 4 F CB 0.175 39.176 39.000 0.002 0.000 0.997 4 F HN 0.280 nan 8.300 nan 0.000 0.479 5 D N -0.052 120.196 120.400 -0.254 0.000 2.144 5 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 5 D C 2.471 178.590 176.300 -0.302 0.000 0.984 5 D CA 1.461 55.263 54.000 -0.330 0.000 0.834 5 D CB -0.923 39.793 40.800 -0.141 0.000 0.955 5 D HN 0.467 nan 8.370 nan 0.000 0.465 6 G N -0.153 108.506 108.800 -0.235 0.000 2.394 6 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.215 6 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.215 6 G C 1.581 176.368 174.900 -0.188 0.000 1.165 6 G CA 0.455 45.442 45.100 -0.187 0.000 0.784 6 G HN 0.281 nan 8.290 nan 0.000 0.535 7 Y N 1.071 121.163 120.300 -0.347 0.000 2.097 7 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 7 Y C 2.859 178.614 175.900 -0.242 0.000 1.152 7 Y CA 2.074 60.033 58.100 -0.236 0.000 1.136 7 Y CB -0.059 38.312 38.460 -0.148 0.000 0.975 7 Y HN 0.068 nan 8.280 nan 0.000 0.498 8 M N -0.831 118.590 119.600 -0.299 0.000 2.108 8 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 8 M C 2.157 178.272 176.300 -0.309 0.000 1.066 8 M CA 1.347 56.417 55.300 -0.383 0.000 1.107 8 M CB -1.287 30.923 32.600 -0.650 0.000 1.356 8 M HN 0.382 nan 8.290 nan 0.000 0.406 9 L N 0.055 121.114 121.223 -0.273 0.000 2.056 9 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 9 L C 2.698 179.459 176.870 -0.183 0.000 1.078 9 L CA 1.751 56.474 54.840 -0.196 0.000 0.749 9 L CB -0.890 41.071 42.059 -0.163 0.000 0.901 9 L HN 0.291 nan 8.230 nan 0.000 0.433 10 R N -0.770 119.601 120.500 -0.215 0.000 2.081 10 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 10 R C 2.156 178.320 176.300 -0.226 0.000 1.131 10 R CA 1.106 57.086 56.100 -0.200 0.000 0.960 10 R CB 0.034 30.209 30.300 -0.209 0.000 0.856 10 R HN 0.149 nan 8.270 nan 0.000 0.436 11 K N 0.505 120.709 120.400 -0.327 0.000 2.025 11 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 11 K C 2.068 178.570 176.600 -0.163 0.000 1.049 11 K CA 1.384 57.505 56.287 -0.276 0.000 0.933 11 K CB -0.522 31.763 32.500 -0.359 0.000 0.714 11 K HN 0.280 nan 8.250 nan 0.000 0.438 12 A N 1.880 124.609 122.820 -0.150 0.000 1.940 12 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 12 A C 2.227 179.765 177.584 -0.077 0.000 1.176 12 A CA 2.045 54.026 52.037 -0.095 0.000 0.631 12 A CB -0.394 18.551 19.000 -0.092 0.000 0.814 12 A HN 0.353 nan 8.150 nan 0.000 0.446 13 K N -0.398 119.948 120.400 -0.090 0.000 2.057 13 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 13 K C 2.199 178.764 176.600 -0.058 0.000 1.050 13 K CA 1.496 57.742 56.287 -0.069 0.000 0.935 13 K CB -0.175 32.281 32.500 -0.074 0.000 0.715 13 K HN 0.415 nan 8.250 nan 0.000 0.439 14 S N 0.391 116.049 115.700 -0.070 0.000 2.368 14 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 14 S C 1.927 176.506 174.600 -0.035 0.000 1.030 14 S CA 1.271 59.440 58.200 -0.053 0.000 0.999 14 S CB -0.132 63.030 63.200 -0.065 0.000 0.844 14 S HN 0.122 nan 8.310 nan 0.000 0.459 15 V N 3.063 122.953 119.914 -0.040 0.000 2.295 15 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 15 V C 2.140 178.227 176.094 -0.011 0.000 1.049 15 V CA 1.558 63.846 62.300 -0.020 0.000 1.024 15 V CB -0.804 31.006 31.823 -0.022 0.000 0.648 15 V HN 0.422 nan 8.190 nan 0.000 0.447 16 N N 0.277 118.965 118.700 -0.019 0.000 2.149 16 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 16 N C 1.829 177.332 175.510 -0.010 0.000 1.019 16 N CA 1.625 54.667 53.050 -0.014 0.000 0.857 16 N CB -0.343 38.132 38.487 -0.021 0.000 0.997 16 N HN 0.529 nan 8.380 nan 0.000 0.426 17 K N 0.710 121.103 120.400 -0.012 0.000 2.025 17 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 17 K C 1.935 178.538 176.600 0.004 0.000 1.049 17 K CA 1.224 57.507 56.287 -0.007 0.000 0.933 17 K CB -0.083 32.410 32.500 -0.012 0.000 0.714 17 K HN 0.101 nan 8.250 nan 0.000 0.438 18 A N 1.075 123.902 122.820 0.011 0.000 1.930 18 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 18 A C 2.085 179.685 177.584 0.027 0.000 1.175 18 A CA 1.140 53.197 52.037 0.033 0.000 0.627 18 A CB -0.526 18.501 19.000 0.045 0.000 0.815 18 A HN 0.305 nan 8.150 nan 0.000 0.443 19 L N -0.839 120.391 121.223 0.011 0.000 2.027 19 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 19 L C 2.765 179.630 176.870 -0.008 0.000 1.074 19 L CA 1.531 56.370 54.840 -0.001 0.000 0.745 19 L CB -0.491 41.569 42.059 0.001 0.000 0.898 19 L HN 0.428 nan 8.230 nan 0.000 0.433 20 E N 0.705 120.902 120.200 -0.005 0.000 2.085 20 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 20 E C 2.122 178.718 176.600 -0.007 0.000 0.994 20 E CA 1.605 58.001 56.400 -0.008 0.000 0.801 20 E CB 0.065 29.762 29.700 -0.005 0.000 0.743 20 E HN 0.438 nan 8.360 nan 0.000 0.453 21 A N 0.892 123.714 122.820 0.005 0.000 1.930 21 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 21 A C 2.363 179.960 177.584 0.022 0.000 1.175 21 A CA 1.907 53.953 52.037 0.016 0.000 0.627 21 A CB -0.500 18.520 19.000 0.033 0.000 0.815 21 A HN 0.332 nan 8.150 nan 0.000 0.443 22 A N -0.952 121.875 122.820 0.012 0.000 2.016 22 A HA 0.304 4.623 4.320 -0.001 0.000 0.217 22 A C 0.771 178.337 177.584 -0.030 0.000 1.162 22 A CA 1.163 53.208 52.037 0.014 0.000 0.662 22 A CB -0.147 18.748 19.000 -0.175 0.000 0.812 22 A HN 0.445 nan 8.150 nan 0.000 0.450 23 V N 2.154 122.020 119.914 -0.081 0.000 2.289 23 V HA 0.240 4.360 4.120 -0.001 0.000 0.272 23 V C -0.671 175.367 176.094 -0.093 0.000 1.026 23 V CA -0.725 61.475 62.300 -0.166 0.000 0.807 23 V CB 0.825 32.560 31.823 -0.147 0.000 1.044 23 V HN 0.414 nan 8.190 nan 0.000 0.443 24 Q N 2.737 122.472 119.800 -0.107 0.000 2.212 24 Q HA 0.555 4.894 4.340 -0.001 0.000 0.238 24 Q C -0.136 175.786 176.000 -0.130 0.000 0.955 24 Q CA -0.748 55.000 55.803 -0.092 0.000 0.906 24 Q CB 1.721 30.405 28.738 -0.091 0.000 1.215 24 Q HN 0.441 nan 8.270 nan 0.000 0.478 25 M N 2.022 121.562 119.600 -0.100 0.000 2.219 25 M HA 0.160 4.640 4.480 -0.001 0.000 0.353 25 M C 0.088 176.248 176.300 -0.233 0.000 1.304 25 M CA 0.781 56.010 55.300 -0.118 0.000 1.115 25 M CB -0.198 32.373 32.600 -0.048 0.000 1.664 25 M HN 0.533 nan 8.290 nan 0.000 0.459 26 K N 1.150 121.316 120.400 -0.391 0.000 2.617 26 K HA 0.473 4.793 4.320 -0.001 0.000 0.293 26 K C -1.160 175.259 176.600 -0.302 0.000 1.034 26 K CA -1.056 55.010 56.287 -0.368 0.000 0.884 26 K CB 1.331 33.561 32.500 -0.449 0.000 1.541 26 K HN 0.331 nan 8.250 nan 0.000 0.409 27 E N 1.326 121.436 120.200 -0.149 0.000 2.354 27 E HA 0.208 4.557 4.350 -0.001 0.000 0.269 27 E C -2.222 174.412 176.600 0.056 0.000 1.036 27 E CA -1.622 54.762 56.400 -0.027 0.000 0.876 27 E CB 0.547 30.238 29.700 -0.015 0.000 1.009 27 E HN 0.330 nan 8.360 nan 0.000 0.416 28 P HA 0.114 nan 4.420 nan 0.000 0.276 28 P C 0.660 178.051 177.300 0.152 0.000 1.253 28 P CA -0.034 63.126 63.100 0.099 0.000 0.766 28 P CB 0.551 32.288 31.700 0.061 0.000 0.845 29 L N 2.540 123.811 121.223 0.080 0.000 2.046 29 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 29 L C 2.296 179.198 176.870 0.053 0.000 1.077 29 L CA 1.636 56.519 54.840 0.071 0.000 0.747 29 L CB -0.505 41.577 42.059 0.038 0.000 0.896 29 L HN 0.436 nan 8.230 nan 0.000 0.432 30 K N 0.153 120.571 120.400 0.029 0.000 2.148 30 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 30 K C 2.113 178.612 176.600 -0.169 0.000 1.050 30 K CA 0.850 57.125 56.287 -0.019 0.000 0.942 30 K CB 0.169 32.696 32.500 0.046 0.000 0.724 30 K HN 0.138 nan 8.250 nan 0.000 0.446 31 I N 1.010 121.501 120.570 -0.131 0.000 2.179 31 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 31 I C 1.918 177.821 176.117 -0.357 0.000 1.088 31 I CA 1.735 62.882 61.300 -0.254 0.000 1.357 31 I CB -1.267 36.577 38.000 -0.259 0.000 1.051 31 I HN 0.279 nan 8.210 nan 0.000 0.409 32 H N 0.129 119.102 119.070 -0.162 0.000 2.389 32 H HA -0.121 4.434 4.556 -0.002 0.000 0.299 32 H C 2.201 177.424 175.328 -0.175 0.000 1.081 32 H CA 1.408 57.358 56.048 -0.163 0.000 1.345 32 H CB -0.046 29.638 29.762 -0.130 0.000 1.393 32 H HN 0.352 nan 8.280 nan 0.000 0.520 33 E N 0.130 120.285 120.200 -0.075 0.000 2.058 33 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 33 E C 2.402 178.784 176.600 -0.363 0.000 0.997 33 E CA 1.284 57.624 56.400 -0.100 0.000 0.801 33 E CB -0.049 29.653 29.700 0.003 0.000 0.746 33 E HN 0.328 nan 8.360 nan 0.000 0.450 34 S N -0.304 114.893 115.700 -0.838 0.000 2.368 34 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 34 S C 2.035 176.433 174.600 -0.338 0.000 1.030 34 S CA 1.478 59.031 58.200 -1.079 0.000 0.999 34 S CB -0.176 62.408 63.200 -1.027 0.000 0.844 34 S HN 0.263 nan 8.310 nan 0.000 0.459 35 M N 0.495 119.941 119.600 -0.257 0.000 2.080 35 M HA -0.103 4.376 4.480 -0.001 0.000 0.260 35 M C 2.562 178.831 176.300 -0.051 0.000 1.068 35 M CA 1.727 56.943 55.300 -0.139 0.000 1.109 35 M CB -0.392 32.099 32.600 -0.181 0.000 1.342 35 M HN 0.252 nan 8.290 nan 0.000 0.405 36 R N -1.000 119.481 120.500 -0.032 0.000 2.092 36 R HA -0.159 4.180 4.340 -0.001 0.000 0.231 36 R C 2.187 178.538 176.300 0.086 0.000 1.119 36 R CA 1.550 57.662 56.100 0.021 0.000 0.970 36 R CB -0.556 29.762 30.300 0.031 0.000 0.864 36 R HN 0.384 nan 8.270 nan 0.000 0.440 37 Y N 1.021 121.325 120.300 0.006 0.000 2.151 37 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 37 Y C 2.092 178.033 175.900 0.068 0.000 1.166 37 Y CA 2.007 60.168 58.100 0.101 0.000 1.163 37 Y CB 0.063 38.699 38.460 0.292 0.000 0.974 37 Y HN -0.058 nan 8.280 nan 0.000 0.511 38 S N -0.479 115.312 115.700 0.152 0.000 2.456 38 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 38 S C 1.647 176.237 174.600 -0.018 0.000 1.035 38 S CA 0.664 58.884 58.200 0.033 0.000 0.940 38 S CB -0.246 63.014 63.200 0.099 0.000 0.799 38 S HN 0.400 nan 8.310 nan 0.000 0.508 39 L N 1.514 122.735 121.223 -0.004 0.000 2.156 39 L HA 0.226 4.565 4.340 -0.001 0.000 0.208 39 L C 1.012 177.874 176.870 -0.013 0.000 1.095 39 L CA 1.622 56.456 54.840 -0.009 0.000 0.770 39 L CB -0.255 41.799 42.059 -0.008 0.000 0.914 39 L HN 0.241 nan 8.230 nan 0.000 0.439 40 L N -0.387 120.823 121.223 -0.022 0.000 2.912 40 L HA 0.311 4.651 4.340 -0.001 0.000 0.240 40 L C 1.415 178.256 176.870 -0.049 0.000 1.262 40 L CA 0.195 55.021 54.840 -0.024 0.000 1.058 40 L CB -0.389 41.663 42.059 -0.012 0.000 1.383 40 L HN 0.182 nan 8.230 nan 0.000 0.512 41 A N -0.129 122.649 122.820 -0.070 0.000 2.337 41 A HA 0.524 4.843 4.320 -0.001 0.000 0.227 41 A C 1.385 178.939 177.584 -0.049 0.000 1.259 41 A CA 0.477 52.456 52.037 -0.097 0.000 0.870 41 A CB -0.241 18.667 19.000 -0.153 0.000 0.927 41 A HN 0.545 nan 8.150 nan 0.000 0.497 42 G N -1.474 107.311 108.800 -0.025 0.000 2.593 42 G HA2 0.401 4.360 3.960 -0.001 0.000 0.237 42 G HA3 0.401 4.360 3.960 -0.001 0.000 0.237 42 G C 0.812 175.721 174.900 0.014 0.000 1.312 42 G CA 0.006 45.101 45.100 -0.009 0.000 0.896 42 G HN 2.556 nan 8.290 nan 0.000 0.574 43 G N -2.243 106.570 108.800 0.021 0.000 2.384 43 G HA2 0.370 4.329 3.960 -0.001 0.000 0.668 43 G HA3 0.370 4.329 3.960 -0.001 0.000 0.668 43 G C 0.359 175.289 174.900 0.051 0.000 1.280 43 G CA 0.472 45.604 45.100 0.052 0.000 0.992 43 G HN 1.419 nan 8.290 nan 0.000 0.512 44 K N 0.094 120.546 120.400 0.087 0.000 2.296 44 K HA 0.113 4.433 4.320 -0.001 0.000 0.200 44 K C 1.107 177.741 176.600 0.057 0.000 1.048 44 K CA 0.675 57.007 56.287 0.076 0.000 0.966 44 K CB -0.017 32.582 32.500 0.165 0.000 0.754 44 K HN 0.443 nan 8.250 nan 0.000 0.466 45 R N 0.031 120.574 120.500 0.071 0.000 3.422 45 R HA -0.148 4.191 4.340 -0.001 0.000 0.267 45 R C 0.781 177.111 176.300 0.050 0.000 1.074 45 R CA 0.410 56.538 56.100 0.047 0.000 0.718 45 R CB -3.165 27.144 30.300 0.013 0.000 1.157 45 R HN 0.148 nan 8.270 nan 0.000 0.440 46 V N 0.031 119.997 119.914 0.087 0.000 2.407 46 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 46 V C 2.514 178.624 176.094 0.027 0.000 1.055 46 V CA 2.438 64.808 62.300 0.115 0.000 1.049 46 V CB -0.259 31.696 31.823 0.219 0.000 0.662 46 V HN 0.415 nan 8.190 nan 0.000 0.455 47 R N -0.048 120.416 120.500 -0.059 0.000 2.073 47 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 47 R C -0.003 176.278 176.300 -0.033 0.000 1.120 47 R CA 1.548 57.596 56.100 -0.088 0.000 0.967 47 R CB -1.594 28.611 30.300 -0.158 0.000 0.862 47 R HN 0.455 nan 8.270 nan 0.000 0.436 48 P HA -0.118 nan 4.420 nan 0.000 0.217 48 P C 1.150 178.456 177.300 0.009 0.000 1.150 48 P CA 1.446 64.543 63.100 -0.005 0.000 0.832 48 P CB 0.041 31.741 31.700 -0.001 0.000 0.787 49 M N -1.675 117.943 119.600 0.030 0.000 2.117 49 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 49 M C 2.087 178.448 176.300 0.102 0.000 1.065 49 M CA 1.738 57.081 55.300 0.071 0.000 1.114 49 M CB -0.993 31.678 32.600 0.118 0.000 1.361 49 M HN -0.067 nan 8.290 nan 0.000 0.408 50 L N -0.569 120.707 121.223 0.088 0.000 2.042 50 L HA -0.304 4.036 4.340 -0.001 0.000 0.210 50 L C 2.850 179.744 176.870 0.041 0.000 1.076 50 L CA 1.234 56.124 54.840 0.084 0.000 0.749 50 L CB -0.700 41.394 42.059 0.058 0.000 0.893 50 L HN 0.529 nan 8.230 nan 0.000 0.432 51 C N 0.286 119.595 119.300 0.014 0.000 2.453 51 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 51 C C 2.715 177.702 174.990 -0.003 0.000 1.262 51 C CA 0.560 59.574 59.018 -0.006 0.000 1.718 51 C CB -0.625 27.102 27.740 -0.020 0.000 2.031 51 C HN 0.418 nan 8.230 nan 0.000 0.480 52 I N 1.421 121.996 120.570 0.009 0.000 2.179 52 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 52 I C 2.883 179.015 176.117 0.026 0.000 1.088 52 I CA 1.654 62.960 61.300 0.010 0.000 1.357 52 I CB -0.571 37.432 38.000 0.005 0.000 1.051 52 I HN 0.431 nan 8.210 nan 0.000 0.409 53 A N 0.678 123.534 122.820 0.060 0.000 1.902 53 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 53 A C 2.528 180.075 177.584 -0.061 0.000 1.181 53 A CA 1.803 53.870 52.037 0.050 0.000 0.623 53 A CB -0.794 18.259 19.000 0.089 0.000 0.818 53 A HN 0.435 nan 8.150 nan 0.000 0.443 54 A N -1.253 121.527 122.820 -0.067 0.000 1.933 54 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 54 A C 2.376 179.900 177.584 -0.099 0.000 1.175 54 A CA 1.630 53.594 52.037 -0.122 0.000 0.628 54 A CB -1.330 17.626 19.000 -0.073 0.000 0.814 54 A HN 0.735 nan 8.150 nan 0.000 0.444 55 C N -0.246 119.021 119.300 -0.054 0.000 2.453 55 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 55 C C 2.587 177.552 174.990 -0.041 0.000 1.262 55 C CA 1.518 60.513 59.018 -0.039 0.000 1.718 55 C CB -1.237 26.488 27.740 -0.025 0.000 2.031 55 C HN 0.703 nan 8.230 nan 0.000 0.480 56 E N 0.069 120.248 120.200 -0.035 0.000 2.072 56 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 56 E C 1.959 178.523 176.600 -0.061 0.000 0.985 56 E CA 1.261 57.645 56.400 -0.026 0.000 0.801 56 E CB -0.348 29.356 29.700 0.007 0.000 0.750 56 E HN 0.608 nan 8.360 nan 0.000 0.452 57 L N 1.224 122.371 121.223 -0.126 0.000 2.013 57 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 57 L C 2.244 179.027 176.870 -0.144 0.000 1.073 57 L CA 1.718 56.428 54.840 -0.217 0.000 0.753 57 L CB -0.476 41.318 42.059 -0.442 0.000 0.890 57 L HN 0.127 nan 8.230 nan 0.000 0.432 58 V N -2.677 117.178 119.914 -0.098 0.000 3.630 58 V HA 0.476 4.595 4.120 -0.001 0.000 0.273 58 V C 1.460 177.568 176.094 0.024 0.000 1.248 58 V CA 0.522 62.828 62.300 0.010 0.000 1.170 58 V CB -0.712 31.134 31.823 0.038 0.000 0.899 58 V HN 0.721 nan 8.190 nan 0.000 0.457 59 G N -1.298 107.502 108.800 -0.000 0.000 2.192 59 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.193 59 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.193 59 G C 0.506 175.406 174.900 0.001 0.000 0.999 59 G CA -0.106 44.998 45.100 0.007 0.000 0.659 59 G HN 1.250 nan 8.290 nan 0.000 0.503 60 G N -0.136 108.661 108.800 -0.005 0.000 2.532 60 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 60 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 60 G C -0.338 174.558 174.900 -0.007 0.000 1.349 60 G CA 0.413 45.509 45.100 -0.006 0.000 1.038 60 G HN 0.651 nan 8.290 nan 0.000 0.518 61 D N -2.489 117.906 120.400 -0.008 0.000 2.414 61 D HA 0.238 4.877 4.640 -0.001 0.000 0.241 61 D C 0.860 177.154 176.300 -0.010 0.000 1.008 61 D CA -0.832 53.165 54.000 -0.006 0.000 1.001 61 D CB 1.801 42.599 40.800 -0.005 0.000 1.277 61 D HN 0.453 nan 8.370 nan 0.000 0.538 62 E N 0.003 120.198 120.200 -0.008 0.000 2.070 62 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 62 E C 1.620 178.210 176.600 -0.017 0.000 1.004 62 E CA 2.009 58.401 56.400 -0.013 0.000 0.805 62 E CB -0.031 29.658 29.700 -0.018 0.000 0.744 62 E HN 0.501 nan 8.360 nan 0.000 0.451 63 S N -0.667 115.023 115.700 -0.016 0.000 2.419 63 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 63 S C 2.009 176.594 174.600 -0.026 0.000 1.019 63 S CA 1.644 59.833 58.200 -0.018 0.000 0.982 63 S CB -0.574 62.617 63.200 -0.015 0.000 0.789 63 S HN 0.221 nan 8.310 nan 0.000 0.490 64 T N 2.120 116.658 114.554 -0.026 0.000 2.857 64 T HA 0.228 4.577 4.350 -0.001 0.000 0.266 64 T C 2.050 176.725 174.700 -0.041 0.000 1.048 64 T CA 1.219 63.298 62.100 -0.034 0.000 1.139 64 T CB -0.554 68.298 68.868 -0.027 0.000 0.874 64 T HN 0.640 nan 8.240 nan 0.000 0.455 65 A N 0.712 123.512 122.820 -0.033 0.000 2.123 65 A HA 0.207 4.526 4.320 -0.001 0.000 0.214 65 A C 2.068 179.634 177.584 -0.031 0.000 1.152 65 A CA 0.620 52.637 52.037 -0.034 0.000 0.728 65 A CB -0.491 18.495 19.000 -0.024 0.000 0.814 65 A HN 0.354 nan 8.150 nan 0.000 0.464 66 M N 0.824 120.409 119.600 -0.024 0.000 2.080 66 M HA -0.039 4.440 4.480 -0.001 0.000 0.260 66 M C -1.065 175.247 176.300 0.019 0.000 1.068 66 M CA 1.700 56.998 55.300 -0.002 0.000 1.109 66 M CB -1.204 31.400 32.600 0.007 0.000 1.342 66 M HN 0.112 nan 8.290 nan 0.000 0.405 67 P HA -0.065 nan 4.420 nan 0.000 0.215 67 P C 1.191 178.488 177.300 -0.005 0.000 1.157 67 P CA 2.276 65.328 63.100 -0.081 0.000 0.868 67 P CB -0.327 31.128 31.700 -0.407 0.000 0.788 68 A N -0.096 122.685 122.820 -0.064 0.000 1.902 68 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 68 A C 2.306 179.866 177.584 -0.041 0.000 1.181 68 A CA 2.049 54.045 52.037 -0.068 0.000 0.623 68 A CB -1.625 17.330 19.000 -0.075 0.000 0.818 68 A HN 0.177 nan 8.150 nan 0.000 0.443 69 A N -0.840 121.968 122.820 -0.020 0.000 1.883 69 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 69 A C 2.320 179.907 177.584 0.005 0.000 1.186 69 A CA 1.787 53.817 52.037 -0.011 0.000 0.624 69 A CB -1.343 17.654 19.000 -0.005 0.000 0.822 69 A HN 0.606 nan 8.150 nan 0.000 0.444 70 C N -1.115 118.207 119.300 0.038 0.000 2.429 70 C HA 0.070 4.530 4.460 -0.001 0.000 0.277 70 C C 3.320 178.325 174.990 0.026 0.000 1.262 70 C CA 0.656 59.702 59.018 0.046 0.000 1.733 70 C CB -1.411 26.380 27.740 0.085 0.000 2.010 70 C HN 0.708 nan 8.230 nan 0.000 0.483 71 A N 1.264 124.093 122.820 0.015 0.000 1.865 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 71 A C 2.323 179.863 177.584 -0.073 0.000 1.191 71 A CA 2.662 54.663 52.037 -0.061 0.000 0.623 71 A CB -1.039 17.870 19.000 -0.152 0.000 0.826 71 A HN 0.685 nan 8.150 nan 0.000 0.444 72 V N -1.898 117.975 119.914 -0.069 0.000 2.490 72 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 72 V C 2.142 178.236 176.094 0.000 0.000 1.061 72 V CA 2.700 64.966 62.300 -0.057 0.000 1.064 72 V CB -0.909 30.873 31.823 -0.069 0.000 0.670 72 V HN 0.542 nan 8.190 nan 0.000 0.461 73 E N 0.489 120.700 120.200 0.018 0.000 2.152 73 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 73 E C 2.054 178.696 176.600 0.071 0.000 0.983 73 E CA 1.527 57.971 56.400 0.073 0.000 0.818 73 E CB -0.467 29.267 29.700 0.057 0.000 0.758 73 E HN 0.659 nan 8.360 nan 0.000 0.467 74 M N -0.194 119.426 119.600 0.033 0.000 2.117 74 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 74 M C 1.618 177.927 176.300 0.015 0.000 1.065 74 M CA 0.961 56.278 55.300 0.028 0.000 1.114 74 M CB -0.166 32.462 32.600 0.046 0.000 1.361 74 M HN 0.184 nan 8.290 nan 0.000 0.408 75 I N -0.743 119.834 120.570 0.012 0.000 2.202 75 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 75 I C 2.447 178.590 176.117 0.042 0.000 1.091 75 I CA 1.797 63.105 61.300 0.013 0.000 1.368 75 I CB -1.726 36.273 38.000 -0.002 0.000 1.058 75 I HN 0.349 nan 8.210 nan 0.000 0.410 76 H N 1.408 120.460 119.070 -0.030 0.000 2.319 76 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 76 H C 2.165 177.491 175.328 -0.004 0.000 1.092 76 H CA 2.551 58.588 56.048 -0.018 0.000 1.302 76 H CB -0.287 29.464 29.762 -0.018 0.000 1.373 76 H HN 0.169 nan 8.280 nan 0.000 0.497 77 T N 0.958 115.441 114.554 -0.118 0.000 2.684 77 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 77 T C 1.995 176.613 174.700 -0.137 0.000 1.036 77 T CA 2.276 64.279 62.100 -0.163 0.000 1.148 77 T CB -0.340 68.494 68.868 -0.057 0.000 0.863 77 T HN 0.580 nan 8.240 nan 0.000 0.436 78 M N 2.165 121.695 119.600 -0.117 0.000 2.319 78 M HA 0.110 4.590 4.480 -0.001 0.000 0.265 78 M C 2.201 178.371 176.300 -0.217 0.000 1.068 78 M CA 1.664 56.848 55.300 -0.193 0.000 1.118 78 M CB -1.044 31.413 32.600 -0.239 0.000 1.395 78 M HN 0.157 nan 8.290 nan 0.000 0.435 79 S N 0.910 116.537 115.700 -0.122 0.000 2.402 79 S HA -0.027 4.443 4.470 -0.001 0.000 0.229 79 S C 1.899 176.492 174.600 -0.011 0.000 1.021 79 S CA 1.129 59.304 58.200 -0.042 0.000 0.974 79 S CB -1.121 62.091 63.200 0.020 0.000 0.800 79 S HN 0.665 nan 8.310 nan 0.000 0.484 80 L N 0.044 121.221 121.223 -0.076 0.000 2.131 80 L HA 0.088 4.427 4.340 -0.001 0.000 0.206 80 L C 2.866 179.764 176.870 0.047 0.000 1.087 80 L CA 1.070 55.892 54.840 -0.029 0.000 0.767 80 L CB -0.589 41.402 42.059 -0.114 0.000 0.917 80 L HN 0.297 nan 8.230 nan 0.000 0.441 81 M N -0.984 118.637 119.600 0.035 0.000 2.108 81 M HA -0.231 4.248 4.480 -0.001 0.000 0.261 81 M C 2.181 178.624 176.300 0.237 0.000 1.066 81 M CA 1.879 57.256 55.300 0.129 0.000 1.107 81 M CB -0.565 32.086 32.600 0.084 0.000 1.356 81 M HN 0.276 nan 8.290 nan 0.000 0.406 82 H N -1.449 117.646 119.070 0.041 0.000 2.436 82 H HA -0.118 4.437 4.556 -0.002 0.000 0.294 82 H C 1.573 176.914 175.328 0.022 0.000 1.048 82 H CA 0.935 56.999 56.048 0.026 0.000 1.353 82 H CB 0.077 29.853 29.762 0.023 0.000 1.414 82 H HN 0.381 nan 8.280 nan 0.000 0.536 83 D N 0.388 120.884 120.400 0.161 0.000 2.178 83 D HA -0.132 4.508 4.640 -0.001 0.000 0.202 83 D C 1.443 177.798 176.300 0.091 0.000 0.974 83 D CA 0.972 55.035 54.000 0.104 0.000 0.841 83 D CB 0.018 40.873 40.800 0.093 0.000 0.953 83 D HN 0.223 nan 8.370 nan 0.000 0.478 84 D N -0.338 120.135 120.400 0.122 0.000 2.312 84 D HA -0.006 4.633 4.640 -0.001 0.000 0.211 84 D C 0.598 176.950 176.300 0.087 0.000 0.964 84 D CA 0.108 54.204 54.000 0.161 0.000 0.877 84 D CB -0.027 40.929 40.800 0.259 0.000 0.924 84 D HN 0.322 nan 8.370 nan 0.000 0.515 85 L N 1.014 122.185 121.223 -0.086 0.000 2.499 85 L HA -0.030 4.309 4.340 -0.001 0.000 0.281 85 L C -1.032 175.687 176.870 -0.250 0.000 1.234 85 L CA -1.018 53.588 54.840 -0.389 0.000 0.839 85 L CB 0.132 42.043 42.059 -0.247 0.000 1.104 85 L HN -0.195 nan 8.230 nan 0.000 0.500 86 P HA -0.179 nan 4.420 nan 0.000 0.216 86 P C 1.485 178.742 177.300 -0.071 0.000 1.153 86 P CA 1.398 64.430 63.100 -0.115 0.000 0.858 86 P CB -0.004 31.638 31.700 -0.097 0.000 0.789 87 C N -4.098 115.151 119.300 -0.086 0.000 2.491 87 C HA 0.140 4.600 4.460 -0.001 0.000 0.277 87 C C 1.811 176.779 174.990 -0.036 0.000 1.455 87 C CA 0.132 59.117 59.018 -0.055 0.000 1.758 87 C CB -1.667 26.035 27.740 -0.062 0.000 1.745 87 C HN 0.066 nan 8.230 nan 0.000 0.558 88 M N 1.145 120.724 119.600 -0.036 0.000 2.371 88 M HA 0.245 4.724 4.480 -0.001 0.000 0.183 88 M C 1.151 177.458 176.300 0.012 0.000 1.550 88 M CA 0.581 55.878 55.300 -0.005 0.000 1.726 88 M CB -1.039 31.564 32.600 0.006 0.000 0.963 88 M HN 0.018 nan 8.290 nan 0.000 0.795 89 D N 0.387 120.804 120.400 0.029 0.000 2.333 89 D HA 0.029 4.668 4.640 -0.001 0.000 0.208 89 D C -0.030 176.298 176.300 0.048 0.000 0.984 89 D CA 0.416 54.442 54.000 0.045 0.000 0.873 89 D CB -0.302 40.536 40.800 0.064 0.000 0.935 89 D HN 0.488 nan 8.370 nan 0.000 0.521 90 N N 1.647 120.370 118.700 0.038 0.000 2.696 90 N HA -0.170 4.570 4.740 -0.001 0.000 0.256 90 N C -1.586 173.991 175.510 0.111 0.000 1.031 90 N CA 0.368 53.452 53.050 0.057 0.000 0.730 90 N CB -0.778 37.730 38.487 0.034 0.000 0.894 90 N HN -0.001 nan 8.380 nan 0.000 0.544 91 D N 0.277 120.775 120.400 0.163 0.000 2.193 91 D HA 0.194 4.833 4.640 -0.001 0.000 0.244 91 D C 0.451 176.842 176.300 0.153 0.000 1.064 91 D CA -0.411 53.675 54.000 0.142 0.000 0.845 91 D CB 1.114 41.986 40.800 0.121 0.000 1.148 91 D HN 0.247 nan 8.370 nan 0.000 0.464 92 D N 0.959 121.409 120.400 0.082 0.000 2.333 92 D HA 0.135 4.774 4.640 -0.001 0.000 0.208 92 D C 0.228 176.526 176.300 -0.004 0.000 0.984 92 D CA 0.595 54.606 54.000 0.020 0.000 0.873 92 D CB 0.630 41.441 40.800 0.018 0.000 0.935 92 D HN 0.298 nan 8.370 nan 0.000 0.521 93 L N -0.611 120.629 121.223 0.029 0.000 2.376 93 L HA 0.582 4.921 4.340 -0.001 0.000 0.258 93 L C -0.408 176.490 176.870 0.046 0.000 1.013 93 L CA -1.088 53.771 54.840 0.031 0.000 0.822 93 L CB 2.975 45.050 42.059 0.026 0.000 1.388 93 L HN -0.325 nan 8.230 nan 0.000 0.413 94 R N 0.806 121.332 120.500 0.044 0.000 2.561 94 R HA 0.479 4.819 4.340 -0.001 0.000 0.266 94 R C -0.688 175.626 176.300 0.024 0.000 1.091 94 R CA -0.588 55.538 56.100 0.043 0.000 0.927 94 R CB 1.411 31.743 30.300 0.054 0.000 1.240 94 R HN 0.644 nan 8.270 nan 0.000 0.449 95 R N 2.388 122.902 120.500 0.023 0.000 3.863 95 R HA -0.219 4.121 4.340 -0.001 0.000 0.313 95 R C 0.831 177.134 176.300 0.005 0.000 1.202 95 R CA 1.175 57.282 56.100 0.011 0.000 0.852 95 R CB -1.845 28.449 30.300 -0.010 0.000 1.292 95 R HN 1.193 nan 8.270 nan 0.000 0.519 96 G N -0.087 108.721 108.800 0.014 0.000 2.184 96 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.264 96 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.264 96 G C 0.070 174.976 174.900 0.011 0.000 0.975 96 G CA 0.883 45.990 45.100 0.012 0.000 0.642 96 G HN 0.499 nan 8.290 nan 0.000 0.536 97 K N 0.441 120.847 120.400 0.011 0.000 2.221 97 K HA 0.656 4.976 4.320 -0.001 0.000 0.243 97 K C -2.674 173.963 176.600 0.062 0.000 0.968 97 K CA -2.423 53.879 56.287 0.026 0.000 0.846 97 K CB 1.946 34.435 32.500 -0.017 0.000 1.141 97 K HN -0.067 nan 8.250 nan 0.000 0.434 98 P HA -0.018 nan 4.420 nan 0.000 0.268 98 P C -0.881 176.496 177.300 0.127 0.000 1.205 98 P CA -0.058 63.076 63.100 0.057 0.000 0.771 98 P CB 0.604 32.307 31.700 0.005 0.000 0.858 99 T N -0.399 114.162 114.554 0.011 0.000 2.795 99 T HA -0.010 4.339 4.350 -0.001 0.000 0.314 99 T C 1.360 176.079 174.700 0.031 0.000 1.069 99 T CA -0.423 61.696 62.100 0.033 0.000 1.071 99 T CB 0.309 69.136 68.868 -0.069 0.000 0.988 99 T HN 0.346 nan 8.240 nan 0.000 0.543 100 N N 1.346 120.167 118.700 0.202 0.000 2.069 100 N HA -0.229 4.511 4.740 -0.001 0.000 0.191 100 N C 1.863 177.458 175.510 0.143 0.000 1.031 100 N CA 2.040 55.245 53.050 0.259 0.000 0.852 100 N CB -0.471 38.212 38.487 0.327 0.000 1.018 100 N HN 0.913 nan 8.380 nan 0.000 0.423 101 H N -0.891 118.258 119.070 0.132 0.000 2.491 101 H HA 0.012 4.568 4.556 -0.001 0.000 0.290 101 H C 1.607 176.951 175.328 0.028 0.000 1.050 101 H CA 0.569 56.671 56.048 0.090 0.000 1.309 101 H CB -0.222 29.581 29.762 0.069 0.000 1.392 101 H HN 0.194 nan 8.280 nan 0.000 0.554 102 M N 0.963 120.268 119.600 -0.493 0.000 2.349 102 M HA 0.125 4.604 4.480 -0.001 0.000 0.266 102 M C 2.393 178.537 176.300 -0.260 0.000 1.076 102 M CA 1.035 56.149 55.300 -0.309 0.000 1.126 102 M CB -0.637 31.774 32.600 -0.316 0.000 1.392 102 M HN 0.462 nan 8.290 nan 0.000 0.440 103 A N -1.558 121.040 122.820 -0.370 0.000 1.984 103 A HA 0.081 4.401 4.320 -0.001 0.000 0.214 103 A C 1.476 178.552 177.584 -0.846 0.000 1.173 103 A CA 0.695 52.319 52.037 -0.689 0.000 0.673 103 A CB -0.259 18.027 19.000 -1.189 0.000 0.830 103 A HN 0.407 nan 8.150 nan 0.000 0.453 104 F N -1.031 118.806 119.950 -0.188 0.000 2.728 104 F HA 0.457 4.984 4.527 0.000 0.000 0.314 104 F C 1.163 176.934 175.800 -0.049 0.000 1.094 104 F CA 0.490 58.418 58.000 -0.120 0.000 1.217 104 F CB 0.748 39.673 39.000 -0.124 0.000 1.056 104 F HN 0.385 nan 8.300 nan 0.000 0.577 105 G N 1.018 109.883 108.800 0.109 0.000 2.675 105 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 105 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 105 G C 0.123 175.117 174.900 0.156 0.000 1.215 105 G CA -0.561 44.604 45.100 0.108 0.000 0.777 105 G HN 0.253 nan 8.290 nan 0.000 0.638 106 E N -0.056 120.221 120.200 0.128 0.000 2.152 106 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 106 E C 2.675 179.311 176.600 0.060 0.000 0.983 106 E CA 1.181 57.641 56.400 0.101 0.000 0.818 106 E CB -0.020 29.692 29.700 0.021 0.000 0.758 106 E HN 0.459 nan 8.360 nan 0.000 0.467 107 S N 0.148 115.877 115.700 0.048 0.000 2.368 107 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 107 S C 2.086 176.707 174.600 0.035 0.000 1.030 107 S CA 0.902 59.119 58.200 0.029 0.000 0.999 107 S CB -0.077 63.137 63.200 0.022 0.000 0.844 107 S HN 0.070 nan 8.310 nan 0.000 0.459 108 V N 2.030 121.976 119.914 0.052 0.000 2.358 108 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 108 V C 2.839 178.949 176.094 0.027 0.000 1.047 108 V CA 1.711 64.025 62.300 0.024 0.000 1.035 108 V CB -1.303 30.545 31.823 0.043 0.000 0.658 108 V HN 0.601 nan 8.190 nan 0.000 0.452 109 A N -0.359 122.519 122.820 0.097 0.000 1.902 109 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 109 A C 2.407 180.089 177.584 0.164 0.000 1.181 109 A CA 2.101 54.220 52.037 0.137 0.000 0.623 109 A CB -0.658 18.482 19.000 0.232 0.000 0.818 109 A HN 0.327 nan 8.150 nan 0.000 0.443 110 V N -0.001 119.981 119.914 0.114 0.000 2.261 110 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 110 V C 2.576 178.793 176.094 0.205 0.000 1.047 110 V CA 2.007 64.376 62.300 0.114 0.000 1.015 110 V CB -0.648 31.148 31.823 -0.045 0.000 0.642 110 V HN 0.577 nan 8.190 nan 0.000 0.446 111 L N -0.158 121.114 121.223 0.081 0.000 2.093 111 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 111 L C 2.679 179.552 176.870 0.005 0.000 1.085 111 L CA 1.431 56.295 54.840 0.040 0.000 0.755 111 L CB -0.753 41.305 42.059 -0.003 0.000 0.904 111 L HN 0.362 nan 8.230 nan 0.000 0.435 112 A N 0.285 123.088 122.820 -0.029 0.000 1.930 112 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 112 A C 2.386 179.933 177.584 -0.060 0.000 1.175 112 A CA 1.580 53.557 52.037 -0.100 0.000 0.627 112 A CB -1.089 17.818 19.000 -0.156 0.000 0.815 112 A HN 0.433 nan 8.150 nan 0.000 0.443 113 G N -0.058 108.742 108.800 0.000 0.000 2.421 113 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 113 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 113 G C 1.117 175.953 174.900 -0.107 0.000 1.171 113 G CA 1.152 46.167 45.100 -0.141 0.000 0.775 113 G HN 0.448 nan 8.290 nan 0.000 0.543 114 D N 1.047 121.474 120.400 0.045 0.000 2.178 114 D HA -0.037 4.602 4.640 -0.001 0.000 0.201 114 D C 2.766 179.093 176.300 0.045 0.000 0.980 114 D CA 1.113 55.156 54.000 0.071 0.000 0.842 114 D CB -0.359 40.503 40.800 0.104 0.000 0.948 114 D HN 0.316 nan 8.370 nan 0.000 0.472 115 A N 0.718 123.543 122.820 0.008 0.000 1.877 115 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 115 A C 2.385 180.004 177.584 0.058 0.000 1.186 115 A CA 0.830 52.867 52.037 -0.001 0.000 0.620 115 A CB -0.769 18.166 19.000 -0.109 0.000 0.822 115 A HN 0.200 nan 8.150 nan 0.000 0.443 116 L N -1.062 120.174 121.223 0.022 0.000 2.083 116 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 116 L C 2.565 179.503 176.870 0.113 0.000 1.083 116 L CA 1.128 56.009 54.840 0.068 0.000 0.752 116 L CB -0.482 41.572 42.059 -0.007 0.000 0.899 116 L HN 0.478 nan 8.230 nan 0.000 0.433 117 L N -0.952 120.323 121.223 0.087 0.000 2.017 117 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 117 L C 2.664 179.700 176.870 0.277 0.000 1.073 117 L CA 1.912 56.841 54.840 0.149 0.000 0.745 117 L CB -0.644 41.487 42.059 0.120 0.000 0.894 117 L HN 0.085 nan 8.230 nan 0.000 0.432 118 S N -1.372 114.465 115.700 0.228 0.000 2.368 118 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 118 S C 1.996 176.774 174.600 0.297 0.000 1.029 118 S CA 1.389 59.742 58.200 0.255 0.000 0.988 118 S CB -0.610 62.691 63.200 0.168 0.000 0.838 118 S HN 0.544 nan 8.310 nan 0.000 0.462 119 F N 1.950 121.966 119.950 0.110 0.000 2.293 119 F HA 0.022 4.548 4.527 -0.002 0.000 0.300 119 F C 2.129 177.983 175.800 0.089 0.000 1.086 119 F CA 0.823 58.875 58.000 0.087 0.000 1.375 119 F CB -0.352 38.665 39.000 0.029 0.000 1.045 119 F HN 0.268 nan 8.300 nan 0.000 0.516 120 A N 0.304 123.149 122.820 0.042 0.000 1.883 120 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 120 A C 1.967 179.387 177.584 -0.274 0.000 1.186 120 A CA 1.870 53.816 52.037 -0.151 0.000 0.624 120 A CB -1.386 17.489 19.000 -0.208 0.000 0.822 120 A HN 0.416 nan 8.150 nan 0.000 0.444 121 F N -0.283 119.630 119.950 -0.062 0.000 2.113 121 F HA -0.092 4.438 4.527 0.005 0.000 0.297 121 F C 2.390 178.127 175.800 -0.106 0.000 1.103 121 F CA 1.640 59.603 58.000 -0.062 0.000 1.248 121 F CB -0.415 38.569 39.000 -0.026 0.000 0.999 121 F HN 0.358 nan 8.300 nan 0.000 0.475 122 E N -0.542 119.683 120.200 0.043 0.000 2.058 122 E HA -0.334 4.015 4.350 -0.001 0.000 0.194 122 E C 2.168 178.642 176.600 -0.211 0.000 0.997 122 E CA 1.756 58.112 56.400 -0.072 0.000 0.801 122 E CB -0.241 29.420 29.700 -0.065 0.000 0.746 122 E HN 0.473 nan 8.360 nan 0.000 0.450 123 H N -0.238 118.473 119.070 -0.598 0.000 2.326 123 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 123 H C 1.988 177.153 175.328 -0.272 0.000 1.081 123 H CA 1.839 57.551 56.048 -0.559 0.000 1.334 123 H CB -0.199 29.092 29.762 -0.785 0.000 1.385 123 H HN 0.023 nan 8.280 nan 0.000 0.504 124 V N 0.577 120.347 119.914 -0.240 0.000 2.343 124 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 124 V C 2.697 178.691 176.094 -0.167 0.000 1.051 124 V CA 1.710 63.877 62.300 -0.221 0.000 1.036 124 V CB -1.221 30.496 31.823 -0.177 0.000 0.654 124 V HN 0.672 nan 8.190 nan 0.000 0.451 125 A N -0.330 122.426 122.820 -0.106 0.000 1.898 125 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 125 A C 2.302 179.842 177.584 -0.074 0.000 1.181 125 A CA 2.037 54.040 52.037 -0.057 0.000 0.620 125 A CB -0.544 18.457 19.000 0.002 0.000 0.819 125 A HN 0.565 nan 8.150 nan 0.000 0.442 126 A N -1.191 121.569 122.820 -0.100 0.000 1.997 126 A HA 0.524 4.844 4.320 -0.001 0.000 0.212 126 A C 2.165 179.681 177.584 -0.112 0.000 1.178 126 A CA 1.268 53.258 52.037 -0.078 0.000 0.698 126 A CB -0.405 18.572 19.000 -0.039 0.000 0.842 126 A HN 0.941 nan 8.150 nan 0.000 0.458 127 A N -0.921 121.766 122.820 -0.222 0.000 2.220 127 A HA 0.308 4.627 4.320 -0.001 0.000 0.211 127 A C 0.952 178.405 177.584 -0.219 0.000 1.176 127 A CA 0.489 52.373 52.037 -0.254 0.000 0.834 127 A CB -0.419 18.285 19.000 -0.493 0.000 0.868 127 A HN 0.241 nan 8.150 nan 0.000 0.488 128 T N 2.450 116.885 114.554 -0.199 0.000 2.799 128 T HA 0.335 4.685 4.350 -0.001 0.000 0.296 128 T C -0.248 174.399 174.700 -0.088 0.000 0.947 128 T CA 0.281 62.297 62.100 -0.139 0.000 1.141 128 T CB 0.402 69.199 68.868 -0.119 0.000 0.891 128 T HN 0.112 nan 8.240 nan 0.000 0.533 129 K N 1.519 121.877 120.400 -0.069 0.000 2.375 129 K HA 0.653 4.972 4.320 -0.001 0.000 0.249 129 K C 0.838 177.416 176.600 -0.036 0.000 0.942 129 K CA -0.826 55.434 56.287 -0.046 0.000 0.806 129 K CB 1.865 34.342 32.500 -0.038 0.000 1.227 129 K HN 0.748 nan 8.250 nan 0.000 0.430 130 G N -0.024 108.760 108.800 -0.027 0.000 2.134 130 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.209 130 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.209 130 G C -0.264 174.624 174.900 -0.020 0.000 0.993 130 G CA 0.004 45.092 45.100 -0.021 0.000 0.669 130 G HN 0.848 nan 8.290 nan 0.000 0.519 131 A N 0.048 122.855 122.820 -0.022 0.000 2.517 131 A HA 0.890 5.209 4.320 -0.001 0.000 0.297 131 A C -2.483 175.091 177.584 -0.017 0.000 1.050 131 A CA -0.817 51.209 52.037 -0.019 0.000 0.694 131 A CB 2.137 21.123 19.000 -0.024 0.000 1.277 131 A HN 0.319 nan 8.150 nan 0.000 0.400 132 P HA 0.285 nan 4.420 nan 0.000 0.272 132 P C -2.237 175.057 177.300 -0.010 0.000 1.240 132 P CA -1.038 62.057 63.100 -0.009 0.000 0.791 132 P CB 0.479 32.176 31.700 -0.005 0.000 0.978 133 P HA -0.209 nan 4.420 nan 0.000 0.215 133 P C 1.629 178.928 177.300 -0.002 0.000 1.157 133 P CA 1.788 64.885 63.100 -0.006 0.000 0.868 133 P CB -0.174 31.523 31.700 -0.004 0.000 0.788 134 E N 0.239 120.438 120.200 -0.000 0.000 2.085 134 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 134 E C 2.232 178.834 176.600 0.003 0.000 0.994 134 E CA 1.069 57.470 56.400 0.003 0.000 0.801 134 E CB -0.761 28.941 29.700 0.003 0.000 0.743 134 E HN 0.166 nan 8.360 nan 0.000 0.453 135 R N 0.931 121.431 120.500 -0.001 0.000 2.092 135 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 135 R C 2.418 178.715 176.300 -0.005 0.000 1.119 135 R CA 1.279 57.377 56.100 -0.002 0.000 0.970 135 R CB -0.167 30.131 30.300 -0.005 0.000 0.864 135 R HN 0.260 nan 8.270 nan 0.000 0.440 136 I N 0.339 120.903 120.570 -0.009 0.000 2.252 136 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 136 I C 2.212 178.330 176.117 0.001 0.000 1.102 136 I CA 0.915 62.206 61.300 -0.015 0.000 1.385 136 I CB -0.162 37.825 38.000 -0.022 0.000 1.064 136 I HN 0.032 nan 8.210 nan 0.000 0.414 137 V N 1.019 120.938 119.914 0.008 0.000 2.332 137 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 137 V C 2.644 178.754 176.094 0.027 0.000 1.055 137 V CA 2.081 64.394 62.300 0.022 0.000 1.038 137 V CB -0.850 30.984 31.823 0.017 0.000 0.651 137 V HN 0.441 nan 8.190 nan 0.000 0.450 138 R N -0.228 120.282 120.500 0.017 0.000 2.105 138 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 138 R C 2.212 178.525 176.300 0.021 0.000 1.135 138 R CA 1.723 57.834 56.100 0.019 0.000 0.967 138 R CB -0.362 29.945 30.300 0.012 0.000 0.861 138 R HN 0.374 nan 8.270 nan 0.000 0.442 139 V N 1.114 121.035 119.914 0.012 0.000 2.358 139 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 139 V C 2.279 178.382 176.094 0.016 0.000 1.047 139 V CA 1.597 63.897 62.300 0.000 0.000 1.035 139 V CB -0.241 31.570 31.823 -0.020 0.000 0.658 139 V HN 0.340 nan 8.190 nan 0.000 0.452 140 L N 0.054 121.305 121.223 0.047 0.000 2.083 140 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 140 L C 2.587 179.572 176.870 0.192 0.000 1.083 140 L CA 1.744 56.664 54.840 0.135 0.000 0.752 140 L CB -1.064 41.098 42.059 0.172 0.000 0.899 140 L HN 0.455 nan 8.230 nan 0.000 0.433 141 G N -0.781 108.086 108.800 0.111 0.000 2.418 141 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 141 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 141 G C 1.493 176.446 174.900 0.088 0.000 1.158 141 G CA 0.334 45.490 45.100 0.094 0.000 0.771 141 G HN 0.257 nan 8.290 nan 0.000 0.545 142 E N 0.039 120.274 120.200 0.058 0.000 2.072 142 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 142 E C 2.500 179.123 176.600 0.039 0.000 0.985 142 E CA 0.547 56.969 56.400 0.036 0.000 0.801 142 E CB -0.386 29.322 29.700 0.012 0.000 0.750 142 E HN 0.366 nan 8.360 nan 0.000 0.452 143 L N 1.164 122.410 121.223 0.037 0.000 2.012 143 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 143 L C 2.241 179.192 176.870 0.134 0.000 1.073 143 L CA 2.155 56.995 54.840 -0.000 0.000 0.748 143 L CB -0.868 41.087 42.059 -0.173 0.000 0.891 143 L HN 0.035 nan 8.230 nan 0.000 0.431 144 A N -1.180 121.815 122.820 0.293 0.000 1.883 144 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 144 A C 2.261 179.936 177.584 0.151 0.000 1.186 144 A CA 2.179 54.402 52.037 0.311 0.000 0.624 144 A CB -1.150 17.976 19.000 0.211 0.000 0.822 144 A HN 0.323 nan 8.150 nan 0.000 0.444 145 V N 0.831 120.806 119.914 0.101 0.000 2.427 145 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 145 V C 2.894 179.019 176.094 0.051 0.000 1.051 145 V CA 2.214 64.554 62.300 0.068 0.000 1.048 145 V CB -0.739 31.115 31.823 0.052 0.000 0.666 145 V HN 0.822 nan 8.190 nan 0.000 0.456 146 S N 0.753 116.472 115.700 0.032 0.000 2.481 146 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 146 S C 1.695 176.296 174.600 0.003 0.000 0.996 146 S CA 1.312 59.505 58.200 -0.012 0.000 0.942 146 S CB -0.445 62.730 63.200 -0.041 0.000 0.768 146 S HN 0.783 nan 8.310 nan 0.000 0.520 147 I N -2.318 118.285 120.570 0.055 0.000 4.082 147 I HA 0.536 4.705 4.170 -0.001 0.000 0.337 147 I C 1.039 177.210 176.117 0.089 0.000 1.352 147 I CA -0.472 60.869 61.300 0.069 0.000 1.097 147 I CB -0.086 37.971 38.000 0.095 0.000 1.048 147 I HN 0.216 nan 8.210 nan 0.000 0.393 148 G N 0.952 109.806 108.800 0.091 0.000 2.695 148 G HA2 0.183 4.142 3.960 -0.001 0.000 0.213 148 G HA3 0.183 4.142 3.960 -0.001 0.000 0.213 148 G C 0.495 175.448 174.900 0.089 0.000 1.406 148 G CA 0.092 45.243 45.100 0.086 0.000 1.049 148 G HN 0.130 nan 8.290 nan 0.000 0.573 149 S N -0.255 115.493 115.700 0.080 0.000 2.537 149 S HA -0.023 4.447 4.470 -0.001 0.000 0.240 149 S C 1.185 175.853 174.600 0.113 0.000 0.981 149 S CA 1.060 59.312 58.200 0.086 0.000 0.948 149 S CB -0.116 63.123 63.200 0.066 0.000 0.759 149 S HN 0.581 nan 8.310 nan 0.000 0.531 150 E N -0.233 120.044 120.200 0.128 0.000 2.734 150 E HA 0.327 4.677 4.350 -0.001 0.000 0.211 150 E C 0.725 177.459 176.600 0.223 0.000 0.991 150 E CA -0.284 56.224 56.400 0.179 0.000 1.065 150 E CB 1.102 30.885 29.700 0.138 0.000 1.047 150 E HN 0.396 nan 8.360 nan 0.000 0.470 151 G N 0.203 109.120 108.800 0.195 0.000 3.111 151 G HA2 0.109 4.069 3.960 -0.001 0.000 0.158 151 G HA3 0.109 4.069 3.960 -0.001 0.000 0.158 151 G C 0.443 175.403 174.900 0.099 0.000 1.161 151 G CA -0.583 44.576 45.100 0.099 0.000 1.025 151 G HN 0.109 nan 8.290 nan 0.000 0.619 152 L N 0.459 121.704 121.223 0.036 0.000 1.978 152 L HA -0.155 4.184 4.340 -0.001 0.000 0.218 152 L C 2.936 179.857 176.870 0.085 0.000 1.075 152 L CA 2.103 56.972 54.840 0.048 0.000 0.767 152 L CB -0.429 41.653 42.059 0.038 0.000 0.890 152 L HN 0.235 nan 8.230 nan 0.000 0.434 153 V N 0.111 120.078 119.914 0.088 0.000 2.332 153 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 153 V C 2.778 178.930 176.094 0.097 0.000 1.055 153 V CA 1.785 64.139 62.300 0.091 0.000 1.038 153 V CB -1.061 30.813 31.823 0.085 0.000 0.651 153 V HN 0.650 nan 8.190 nan 0.000 0.450 154 A N 0.389 123.275 122.820 0.109 0.000 1.908 154 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 154 A C 2.432 180.111 177.584 0.158 0.000 1.181 154 A CA 2.033 54.142 52.037 0.119 0.000 0.627 154 A CB -1.237 17.823 19.000 0.101 0.000 0.818 154 A HN 0.536 nan 8.150 nan 0.000 0.445 155 G N -1.179 107.708 108.800 0.145 0.000 2.446 155 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 155 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 155 G C 1.591 176.567 174.900 0.126 0.000 1.168 155 G CA 1.004 46.202 45.100 0.164 0.000 0.771 155 G HN 0.468 nan 8.290 nan 0.000 0.551 156 Q N 0.117 119.979 119.800 0.103 0.000 2.061 156 Q HA -0.083 4.256 4.340 -0.001 0.000 0.204 156 Q C 3.016 179.060 176.000 0.073 0.000 0.984 156 Q CA 1.315 57.169 55.803 0.085 0.000 0.846 156 Q CB -0.832 27.956 28.738 0.084 0.000 0.902 156 Q HN 0.396 nan 8.270 nan 0.000 0.421 157 V N 0.400 120.358 119.914 0.073 0.000 2.343 157 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 157 V C 2.502 178.621 176.094 0.041 0.000 1.051 157 V CA 1.350 63.681 62.300 0.052 0.000 1.036 157 V CB -0.568 31.284 31.823 0.047 0.000 0.654 157 V HN 0.102 nan 8.190 nan 0.000 0.451 158 V N 0.172 120.116 119.914 0.051 0.000 2.427 158 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 158 V C 2.340 178.453 176.094 0.032 0.000 1.051 158 V CA 2.217 64.518 62.300 0.002 0.000 1.048 158 V CB -0.592 31.190 31.823 -0.068 0.000 0.666 158 V HN 0.584 nan 8.190 nan 0.000 0.456 159 D N 0.442 120.872 120.400 0.049 0.000 2.084 159 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 159 D C 2.139 178.473 176.300 0.056 0.000 0.990 159 D CA 1.903 55.936 54.000 0.055 0.000 0.826 159 D CB -0.172 40.657 40.800 0.049 0.000 0.971 159 D HN 0.383 nan 8.370 nan 0.000 0.453 160 V N -0.990 118.952 119.914 0.046 0.000 2.626 160 V HA -0.122 3.997 4.120 -0.001 0.000 0.252 160 V C 2.290 178.401 176.094 0.028 0.000 1.067 160 V CA 1.291 63.613 62.300 0.036 0.000 1.081 160 V CB -1.000 30.840 31.823 0.029 0.000 0.686 160 V HN 0.238 nan 8.190 nan 0.000 0.468 161 C N 0.716 120.033 119.300 0.029 0.000 2.626 161 C HA 0.302 4.761 4.460 -0.001 0.000 0.266 161 C C 1.907 176.911 174.990 0.023 0.000 1.317 161 C CA 0.731 59.760 59.018 0.018 0.000 1.716 161 C CB -1.462 26.283 27.740 0.008 0.000 1.819 161 C HN 0.623 nan 8.230 nan 0.000 0.578 162 S N 0.446 116.176 115.700 0.050 0.000 2.592 162 S HA 0.115 4.584 4.470 -0.001 0.000 0.243 162 S C 0.911 175.531 174.600 0.033 0.000 1.160 162 S CA -0.231 58.002 58.200 0.055 0.000 1.145 162 S CB -0.161 63.166 63.200 0.211 0.000 0.909 162 S HN 0.618 nan 8.310 nan 0.000 0.487 163 E N 1.208 121.418 120.200 0.017 0.000 2.102 163 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 163 E C 1.828 178.424 176.600 -0.007 0.000 0.971 163 E CA 0.359 56.766 56.400 0.011 0.000 0.821 163 E CB -0.136 29.572 29.700 0.014 0.000 0.777 163 E HN 0.475 nan 8.360 nan 0.000 0.460 164 G N 1.306 110.098 108.800 -0.013 0.000 3.155 164 G HA2 0.003 3.962 3.960 -0.001 0.000 0.213 164 G HA3 0.003 3.962 3.960 -0.001 0.000 0.213 164 G C 0.670 175.548 174.900 -0.038 0.000 1.196 164 G CA 0.020 45.107 45.100 -0.022 0.000 0.846 164 G HN -0.036 nan 8.290 nan 0.000 0.516 165 M N -0.812 118.755 119.600 -0.054 0.000 2.154 165 M HA 0.627 5.107 4.480 -0.001 0.000 0.251 165 M C 0.944 177.198 176.300 -0.076 0.000 1.200 165 M CA -0.301 54.946 55.300 -0.088 0.000 0.967 165 M CB 1.312 33.818 32.600 -0.157 0.000 1.362 165 M HN 0.085 nan 8.290 nan 0.000 0.522 166 A N -0.545 122.220 122.820 -0.092 0.000 2.679 166 A HA 0.170 4.489 4.320 -0.001 0.000 0.168 166 A C 0.835 178.370 177.584 -0.080 0.000 1.561 166 A CA -0.216 51.779 52.037 -0.071 0.000 1.139 166 A CB 0.059 19.029 19.000 -0.049 0.000 1.395 166 A HN 0.801 nan 8.150 nan 0.000 0.483 167 E N 1.033 121.169 120.200 -0.106 0.000 2.437 167 E HA 0.155 4.504 4.350 -0.001 0.000 0.189 167 E C 0.344 176.866 176.600 -0.129 0.000 1.054 167 E CA 0.321 56.661 56.400 -0.100 0.000 0.874 167 E CB 0.433 30.076 29.700 -0.095 0.000 1.011 167 E HN 0.585 nan 8.360 nan 0.000 0.474 168 V N -0.310 119.503 119.914 -0.168 0.000 2.441 168 V HA 0.282 4.401 4.120 -0.001 0.000 0.279 168 V C 0.507 176.560 176.094 -0.068 0.000 0.990 168 V CA -0.072 62.118 62.300 -0.184 0.000 1.116 168 V CB 0.103 31.824 31.823 -0.170 0.000 0.977 168 V HN 0.091 nan 8.190 nan 0.000 0.470 169 G N 3.328 112.115 108.800 -0.022 0.000 2.537 169 G HA2 0.519 4.479 3.960 -0.001 0.000 0.323 169 G HA3 0.519 4.479 3.960 -0.001 0.000 0.323 169 G C 0.444 175.366 174.900 0.037 0.000 1.207 169 G CA -1.073 44.027 45.100 0.000 0.000 0.976 169 G HN 0.758 nan 8.290 nan 0.000 0.487 170 L N -0.170 121.066 121.223 0.022 0.000 2.151 170 L HA -0.243 4.096 4.340 -0.001 0.000 0.219 170 L C 2.238 179.181 176.870 0.122 0.000 1.083 170 L CA 1.669 56.545 54.840 0.060 0.000 0.782 170 L CB -0.264 41.833 42.059 0.063 0.000 0.891 170 L HN 0.506 nan 8.230 nan 0.000 0.439 171 D N -1.512 118.958 120.400 0.116 0.000 2.144 171 D HA -0.194 4.445 4.640 -0.001 0.000 0.200 171 D C 1.971 178.383 176.300 0.187 0.000 0.978 171 D CA 1.515 55.602 54.000 0.144 0.000 0.833 171 D CB -0.108 40.759 40.800 0.110 0.000 0.961 171 D HN 0.502 nan 8.370 nan 0.000 0.470 172 H N 0.461 119.568 119.070 0.062 0.000 2.326 172 H HA -0.043 4.513 4.556 -0.001 0.000 0.301 172 H C 2.013 177.393 175.328 0.087 0.000 1.081 172 H CA 0.883 56.960 56.048 0.048 0.000 1.334 172 H CB -0.203 29.546 29.762 -0.022 0.000 1.385 172 H HN -0.036 nan 8.280 nan 0.000 0.504 173 L N 0.802 122.096 121.223 0.119 0.000 2.083 173 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 173 L C 2.319 179.286 176.870 0.162 0.000 1.083 173 L CA 1.981 56.826 54.840 0.009 0.000 0.752 173 L CB -0.598 41.377 42.059 -0.140 0.000 0.899 173 L HN 0.464 nan 8.230 nan 0.000 0.433 174 E N -1.448 118.910 120.200 0.263 0.000 2.072 174 E HA -0.269 4.080 4.350 -0.001 0.000 0.190 174 E C 2.179 178.960 176.600 0.302 0.000 0.982 174 E CA 1.067 57.674 56.400 0.345 0.000 0.803 174 E CB -0.316 29.561 29.700 0.295 0.000 0.755 174 E HN 0.455 nan 8.360 nan 0.000 0.453 175 F N 1.005 121.030 119.950 0.125 0.000 2.069 175 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 175 F C 1.838 177.784 175.800 0.245 0.000 1.113 175 F CA 1.422 59.531 58.000 0.181 0.000 1.214 175 F CB -0.259 38.724 39.000 -0.029 0.000 0.978 175 F HN 0.050 nan 8.300 nan 0.000 0.474 176 I N 0.370 121.092 120.570 0.254 0.000 2.099 176 I HA -0.338 3.831 4.170 -0.001 0.000 0.239 176 I C 2.642 178.801 176.117 0.070 0.000 1.066 176 I CA 1.778 63.133 61.300 0.093 0.000 1.324 176 I CB -1.160 36.755 38.000 -0.141 0.000 1.037 176 I HN 0.194 nan 8.210 nan 0.000 0.401 177 H N -1.351 117.819 119.070 0.165 0.000 2.387 177 H HA -0.218 4.337 4.556 -0.001 0.000 0.299 177 H C 2.247 177.622 175.328 0.079 0.000 1.090 177 H CA 1.993 58.129 56.048 0.147 0.000 1.332 177 H CB -0.758 29.134 29.762 0.216 0.000 1.386 177 H HN 0.516 nan 8.280 nan 0.000 0.516 178 H N 0.021 119.148 119.070 0.095 0.000 2.423 178 H HA -0.092 4.463 4.556 -0.002 0.000 0.297 178 H C 1.849 176.979 175.328 -0.330 0.000 1.075 178 H CA 1.735 57.708 56.048 -0.126 0.000 1.342 178 H CB 0.151 29.784 29.762 -0.216 0.000 1.395 178 H HN 0.343 nan 8.280 nan 0.000 0.530 179 H N -0.210 118.732 119.070 -0.213 0.000 2.370 179 H HA 0.070 4.625 4.556 -0.002 0.000 0.304 179 H C 1.855 177.091 175.328 -0.154 0.000 1.055 179 H CA 1.452 57.334 56.048 -0.277 0.000 1.373 179 H CB 0.153 29.699 29.762 -0.361 0.000 1.423 179 H HN 0.441 nan 8.280 nan 0.000 0.533 180 K N -0.389 120.041 120.400 0.050 0.000 2.487 180 K HA 0.132 4.452 4.320 -0.001 0.000 0.192 180 K C 0.478 177.098 176.600 0.032 0.000 1.027 180 K CA 1.217 57.537 56.287 0.056 0.000 1.054 180 K CB 0.603 33.161 32.500 0.096 0.000 0.824 180 K HN 0.086 nan 8.250 nan 0.000 0.510 181 T N -0.114 114.428 114.554 -0.020 0.000 3.313 181 T HA 0.201 4.550 4.350 -0.001 0.000 0.266 181 T C 1.798 176.372 174.700 -0.210 0.000 0.987 181 T CA 0.329 62.389 62.100 -0.066 0.000 1.086 181 T CB 0.086 68.994 68.868 0.066 0.000 1.159 181 T HN 0.251 nan 8.240 nan 0.000 0.450 182 A N 1.655 124.334 122.820 -0.235 0.000 1.930 182 A HA 0.298 4.617 4.320 -0.001 0.000 0.217 182 A C 2.471 179.806 177.584 -0.416 0.000 1.175 182 A CA 1.973 53.809 52.037 -0.336 0.000 0.627 182 A CB -1.024 17.773 19.000 -0.338 0.000 0.815 182 A HN 0.507 nan 8.150 nan 0.000 0.443 183 A N -0.333 122.186 122.820 -0.503 0.000 1.883 183 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 183 A C 2.103 179.544 177.584 -0.238 0.000 1.186 183 A CA 1.888 53.681 52.037 -0.407 0.000 0.624 183 A CB -0.645 18.142 19.000 -0.355 0.000 0.822 183 A HN 0.727 nan 8.150 nan 0.000 0.444 184 L N -0.312 120.792 121.223 -0.199 0.000 2.201 184 L HA -0.004 4.335 4.340 -0.001 0.000 0.212 184 L C 2.127 178.883 176.870 -0.189 0.000 1.105 184 L CA 1.327 56.072 54.840 -0.157 0.000 0.775 184 L CB -0.478 41.509 42.059 -0.120 0.000 0.913 184 L HN 0.415 nan 8.230 nan 0.000 0.440 185 L N -1.078 119.996 121.223 -0.249 0.000 2.072 185 L HA -0.181 4.158 4.340 -0.001 0.000 0.205 185 L C 2.571 179.345 176.870 -0.160 0.000 1.079 185 L CA 1.503 56.199 54.840 -0.239 0.000 0.752 185 L CB -0.729 41.142 42.059 -0.313 0.000 0.906 185 L HN 0.414 nan 8.230 nan 0.000 0.436 186 Q N 0.715 120.414 119.800 -0.169 0.000 2.061 186 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 186 Q C 2.170 178.125 176.000 -0.076 0.000 0.984 186 Q CA 2.117 57.856 55.803 -0.108 0.000 0.846 186 Q CB -0.379 28.288 28.738 -0.119 0.000 0.902 186 Q HN 0.453 nan 8.270 nan 0.000 0.421 187 G N -0.065 108.679 108.800 -0.094 0.000 2.440 187 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 187 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 187 G C 1.508 176.370 174.900 -0.062 0.000 1.154 187 G CA 0.967 46.026 45.100 -0.068 0.000 0.767 187 G HN 0.419 nan 8.290 nan 0.000 0.552 188 S N -0.081 115.574 115.700 -0.075 0.000 2.359 188 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 188 S C 2.486 177.067 174.600 -0.032 0.000 1.035 188 S CA 1.244 59.408 58.200 -0.061 0.000 1.018 188 S CB -0.324 62.831 63.200 -0.074 0.000 0.876 188 S HN 0.188 nan 8.310 nan 0.000 0.448 189 V N 1.377 121.283 119.914 -0.013 0.000 2.358 189 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 189 V C 2.312 178.407 176.094 0.001 0.000 1.047 189 V CA 1.293 63.603 62.300 0.017 0.000 1.035 189 V CB -0.652 31.220 31.823 0.081 0.000 0.658 189 V HN 0.325 nan 8.190 nan 0.000 0.452 190 V N 0.029 119.941 119.914 -0.003 0.000 2.343 190 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 190 V C 2.317 178.403 176.094 -0.013 0.000 1.051 190 V CA 1.928 64.225 62.300 -0.004 0.000 1.036 190 V CB -0.536 31.284 31.823 -0.005 0.000 0.654 190 V HN 0.446 nan 8.190 nan 0.000 0.451 191 L N 0.283 121.491 121.223 -0.025 0.000 2.042 191 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 191 L C 2.661 179.514 176.870 -0.028 0.000 1.076 191 L CA 1.945 56.766 54.840 -0.032 0.000 0.749 191 L CB -1.436 40.593 42.059 -0.051 0.000 0.893 191 L HN 0.483 nan 8.230 nan 0.000 0.432 192 G N -0.260 108.523 108.800 -0.027 0.000 2.404 192 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 192 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 192 G C 1.811 176.696 174.900 -0.025 0.000 1.174 192 G CA 0.808 45.891 45.100 -0.027 0.000 0.780 192 G HN 0.455 nan 8.290 nan 0.000 0.537 193 A N 0.664 123.470 122.820 -0.022 0.000 1.902 193 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 193 A C 2.402 179.986 177.584 -0.000 0.000 1.181 193 A CA 1.277 53.305 52.037 -0.014 0.000 0.623 193 A CB -0.337 18.663 19.000 0.000 0.000 0.818 193 A HN 0.380 nan 8.150 nan 0.000 0.443 194 I N -0.594 119.975 120.570 -0.002 0.000 2.286 194 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 194 I C 2.240 178.355 176.117 -0.004 0.000 1.104 194 I CA 0.915 62.215 61.300 0.001 0.000 1.397 194 I CB -0.227 37.773 38.000 -0.001 0.000 1.072 194 I HN 0.268 nan 8.210 nan 0.000 0.417 195 L N 0.279 121.495 121.223 -0.013 0.000 2.201 195 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 195 L C 2.440 179.302 176.870 -0.014 0.000 1.105 195 L CA 1.143 55.972 54.840 -0.018 0.000 0.775 195 L CB -0.757 41.286 42.059 -0.028 0.000 0.913 195 L HN 0.296 nan 8.230 nan 0.000 0.440 196 G N -1.116 107.677 108.800 -0.011 0.000 2.679 196 G HA2 0.153 4.112 3.960 -0.001 0.000 0.212 196 G HA3 0.153 4.112 3.960 -0.001 0.000 0.212 196 G C 1.206 176.108 174.900 0.002 0.000 1.137 196 G CA 0.550 45.645 45.100 -0.008 0.000 0.787 196 G HN 0.515 nan 8.290 nan 0.000 0.534 197 G N -1.285 107.518 108.800 0.006 0.000 2.134 197 G HA2 0.053 4.013 3.960 -0.001 0.000 0.209 197 G HA3 0.053 4.013 3.960 -0.001 0.000 0.209 197 G C 0.690 175.606 174.900 0.027 0.000 0.993 197 G CA 0.117 45.225 45.100 0.014 0.000 0.669 197 G HN 1.052 nan 8.290 nan 0.000 0.519 198 G N 0.067 108.887 108.800 0.033 0.000 2.491 198 G HA2 0.453 4.413 3.960 -0.001 0.000 0.238 198 G HA3 0.453 4.413 3.960 -0.001 0.000 0.238 198 G C 0.388 175.319 174.900 0.053 0.000 1.277 198 G CA 0.195 45.330 45.100 0.058 0.000 0.851 198 G HN 0.562 nan 8.290 nan 0.000 0.573 199 K N 1.087 121.527 120.400 0.067 0.000 2.168 199 K HA 0.142 4.462 4.320 -0.001 0.000 0.258 199 K C 1.013 177.635 176.600 0.037 0.000 1.010 199 K CA -0.627 55.690 56.287 0.049 0.000 0.929 199 K CB 0.997 33.531 32.500 0.056 0.000 0.998 199 K HN 0.356 nan 8.250 nan 0.000 0.479 200 E N 1.533 121.745 120.200 0.021 0.000 2.118 200 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 200 E C 1.668 178.262 176.600 -0.011 0.000 0.992 200 E CA 1.415 57.820 56.400 0.008 0.000 0.804 200 E CB -0.016 29.687 29.700 0.005 0.000 0.741 200 E HN 0.672 nan 8.360 nan 0.000 0.458 201 E N 0.733 120.920 120.200 -0.023 0.000 2.150 201 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 201 E C 1.698 178.189 176.600 -0.181 0.000 0.985 201 E CA 0.870 57.213 56.400 -0.095 0.000 0.814 201 E CB 0.146 29.794 29.700 -0.087 0.000 0.752 201 E HN 0.315 nan 8.360 nan 0.000 0.466 202 E N -0.188 119.973 120.200 -0.064 0.000 2.072 202 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 202 E C 2.193 178.850 176.600 0.096 0.000 0.985 202 E CA 1.183 57.618 56.400 0.058 0.000 0.801 202 E CB 0.139 29.995 29.700 0.260 0.000 0.750 202 E HN 0.139 nan 8.360 nan 0.000 0.452 203 V N 1.651 121.595 119.914 0.050 0.000 2.295 203 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 203 V C 2.388 178.497 176.094 0.026 0.000 1.049 203 V CA 1.915 64.239 62.300 0.039 0.000 1.024 203 V CB -0.792 31.046 31.823 0.024 0.000 0.648 203 V HN 0.320 nan 8.190 nan 0.000 0.447 204 A N -0.356 122.461 122.820 -0.005 0.000 1.883 204 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 204 A C 2.306 179.885 177.584 -0.007 0.000 1.186 204 A CA 1.806 53.834 52.037 -0.014 0.000 0.624 204 A CB -0.430 18.545 19.000 -0.041 0.000 0.822 204 A HN 0.420 nan 8.150 nan 0.000 0.444 205 K N -0.223 120.152 120.400 -0.042 0.000 2.057 205 K HA -0.009 4.311 4.320 -0.001 0.000 0.206 205 K C 1.931 178.609 176.600 0.130 0.000 1.050 205 K CA 1.154 57.441 56.287 0.001 0.000 0.935 205 K CB -0.693 31.742 32.500 -0.109 0.000 0.715 205 K HN 0.563 nan 8.250 nan 0.000 0.439 206 L N 0.353 121.665 121.223 0.149 0.000 2.093 206 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 206 L C 2.799 179.776 176.870 0.179 0.000 1.085 206 L CA 0.957 55.896 54.840 0.166 0.000 0.755 206 L CB -0.351 41.751 42.059 0.072 0.000 0.904 206 L HN 0.182 nan 8.230 nan 0.000 0.435 207 R N 0.687 121.246 120.500 0.098 0.000 2.073 207 R HA -0.224 4.116 4.340 -0.001 0.000 0.234 207 R C 2.386 178.723 176.300 0.061 0.000 1.134 207 R CA 1.814 57.951 56.100 0.061 0.000 0.952 207 R CB -0.073 30.247 30.300 0.034 0.000 0.850 207 R HN 0.194 nan 8.270 nan 0.000 0.433 208 K N -0.383 120.059 120.400 0.070 0.000 2.057 208 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 208 K C 1.959 178.597 176.600 0.063 0.000 1.049 208 K CA 1.547 57.866 56.287 0.054 0.000 0.931 208 K CB -0.308 32.221 32.500 0.048 0.000 0.714 208 K HN 0.128 nan 8.250 nan 0.000 0.440 209 F N 1.263 121.209 119.950 -0.007 0.000 2.091 209 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 209 F C 1.882 177.663 175.800 -0.032 0.000 1.103 209 F CA 1.758 59.749 58.000 -0.015 0.000 1.228 209 F CB -0.590 38.408 39.000 -0.002 0.000 0.984 209 F HN 0.070 nan 8.300 nan 0.000 0.477 210 A N 0.286 123.012 122.820 -0.155 0.000 1.898 210 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 210 A C 2.043 179.471 177.584 -0.261 0.000 1.181 210 A CA 1.846 53.712 52.037 -0.285 0.000 0.620 210 A CB -1.238 17.719 19.000 -0.071 0.000 0.819 210 A HN 0.640 nan 8.150 nan 0.000 0.442 211 N N -0.645 117.971 118.700 -0.140 0.000 2.104 211 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 211 N C 1.688 177.130 175.510 -0.113 0.000 1.024 211 N CA 1.553 54.562 53.050 -0.068 0.000 0.853 211 N CB -0.367 38.138 38.487 0.031 0.000 1.008 211 N HN 0.534 nan 8.380 nan 0.000 0.424 212 C N 0.854 120.047 119.300 -0.179 0.000 2.429 212 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 212 C C 2.584 177.409 174.990 -0.275 0.000 1.262 212 C CA 0.298 59.188 59.018 -0.213 0.000 1.733 212 C CB -1.140 26.479 27.740 -0.202 0.000 2.010 212 C HN 0.535 nan 8.230 nan 0.000 0.483 213 I N 0.243 120.570 120.570 -0.405 0.000 2.928 213 I HA 0.161 4.330 4.170 -0.001 0.000 0.266 213 I C 2.262 178.277 176.117 -0.169 0.000 1.234 213 I CA 1.400 62.506 61.300 -0.324 0.000 1.483 213 I CB -1.031 36.711 38.000 -0.431 0.000 1.097 213 I HN 0.218 nan 8.210 nan 0.000 0.455 214 G N 2.277 110.961 108.800 -0.194 0.000 2.511 214 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 214 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 214 G C 1.500 176.380 174.900 -0.033 0.000 1.218 214 G CA 1.044 46.065 45.100 -0.132 0.000 0.788 214 G HN 0.351 nan 8.290 nan 0.000 0.560 215 L N 0.168 121.361 121.223 -0.050 0.000 2.127 215 L HA 0.010 4.349 4.340 -0.001 0.000 0.211 215 L C 2.564 179.358 176.870 -0.126 0.000 1.089 215 L CA 1.499 56.317 54.840 -0.037 0.000 0.757 215 L CB -0.497 41.536 42.059 -0.044 0.000 0.899 215 L HN 0.250 nan 8.230 nan 0.000 0.434 216 L N -1.819 119.308 121.223 -0.159 0.000 2.109 216 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 216 L C 2.018 178.840 176.870 -0.079 0.000 1.086 216 L CA 1.330 56.065 54.840 -0.177 0.000 0.760 216 L CB -0.726 41.218 42.059 -0.192 0.000 0.910 216 L HN 0.228 nan 8.230 nan 0.000 0.437 217 F N -0.679 119.170 119.950 -0.167 0.000 2.667 217 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 217 F C 1.675 177.408 175.800 -0.111 0.000 1.185 217 F CA 0.800 58.724 58.000 -0.127 0.000 1.479 217 F CB 0.013 38.950 39.000 -0.106 0.000 1.116 217 F HN 0.321 nan 8.300 nan 0.000 0.606 218 Q N -1.913 117.859 119.800 -0.047 0.000 2.258 218 Q HA 0.099 4.438 4.340 -0.001 0.000 0.173 218 Q C 2.345 178.264 176.000 -0.135 0.000 0.618 218 Q CA 0.788 56.506 55.803 -0.142 0.000 0.841 218 Q CB -0.729 27.782 28.738 -0.377 0.000 1.177 218 Q HN 0.126 nan 8.270 nan 0.000 0.441 219 V N 1.607 121.422 119.914 -0.165 0.000 2.277 219 V HA -0.262 3.857 4.120 -0.001 0.000 0.253 219 V C 2.430 178.482 176.094 -0.070 0.000 1.067 219 V CA 2.202 64.409 62.300 -0.156 0.000 1.047 219 V CB -0.741 30.907 31.823 -0.292 0.000 0.649 219 V HN 0.084 nan 8.190 nan 0.000 0.447 220 V N 0.047 119.902 119.914 -0.098 0.000 2.379 220 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 220 V C 2.268 178.322 176.094 -0.067 0.000 1.044 220 V CA 2.110 64.368 62.300 -0.070 0.000 1.036 220 V CB -0.719 31.055 31.823 -0.082 0.000 0.664 220 V HN 0.655 nan 8.190 nan 0.000 0.453 221 D N -0.019 120.320 120.400 -0.101 0.000 2.271 221 D HA -0.227 4.412 4.640 -0.001 0.000 0.207 221 D C 1.700 177.989 176.300 -0.019 0.000 0.983 221 D CA 1.204 55.147 54.000 -0.095 0.000 0.878 221 D CB -0.057 40.672 40.800 -0.119 0.000 0.920 221 D HN 0.385 nan 8.370 nan 0.000 0.479 222 D N -0.467 119.948 120.400 0.025 0.000 2.103 222 D HA -0.024 4.615 4.640 -0.001 0.000 0.199 222 D C 1.447 177.773 176.300 0.044 0.000 0.978 222 D CA 0.570 54.615 54.000 0.075 0.000 0.829 222 D CB -0.094 40.797 40.800 0.152 0.000 0.981 222 D HN 0.356 nan 8.370 nan 0.000 0.464 223 I N 0.810 121.396 120.570 0.027 0.000 3.609 223 I HA -0.027 4.142 4.170 -0.001 0.000 0.305 223 I C 1.158 177.267 176.117 -0.014 0.000 1.239 223 I CA 0.333 61.639 61.300 0.010 0.000 1.191 223 I CB -0.013 37.989 38.000 0.003 0.000 1.020 223 I HN -0.016 nan 8.210 nan 0.000 0.471 224 L N -0.991 120.222 121.223 -0.016 0.000 3.316 224 L HA 0.142 4.481 4.340 -0.001 0.000 0.300 224 L C 1.334 178.194 176.870 -0.017 0.000 1.128 224 L CA 0.229 55.048 54.840 -0.035 0.000 1.111 224 L CB 0.297 42.309 42.059 -0.080 0.000 1.687 224 L HN 0.103 nan 8.230 nan 0.000 0.594 225 D N 0.172 120.575 120.400 0.005 0.000 2.431 225 D HA -0.049 4.591 4.640 -0.001 0.000 0.227 225 D C 1.812 178.132 176.300 0.034 0.000 1.030 225 D CA 1.249 55.264 54.000 0.025 0.000 0.897 225 D CB 0.725 41.552 40.800 0.045 0.000 1.058 225 D HN 0.070 nan 8.370 nan 0.000 0.500 226 V N -1.295 118.642 119.914 0.038 0.000 2.492 226 V HA 0.324 4.443 4.120 -0.001 0.000 0.241 226 V C 0.976 177.086 176.094 0.027 0.000 1.041 226 V CA 1.442 63.765 62.300 0.039 0.000 1.057 226 V CB -0.492 31.361 31.823 0.050 0.000 0.711 226 V HN 0.334 nan 8.190 nan 0.000 0.468 247 T N 0.141 114.692 114.554 -0.005 0.000 2.533 247 T HA 0.037 4.387 4.350 -0.001 0.000 0.366 247 T C 0.978 175.645 174.700 -0.055 0.000 1.055 247 T CA 0.546 62.648 62.100 0.003 0.000 1.043 247 T CB 0.061 68.981 68.868 0.087 0.000 1.044 247 T HN 0.194 nan 8.240 nan 0.000 0.535 248 Y N 0.898 121.255 120.300 0.095 0.000 2.269 248 Y HA 0.206 4.755 4.550 -0.001 0.000 0.294 248 Y C -0.432 175.489 175.900 0.034 0.000 1.120 248 Y CA 0.361 58.498 58.100 0.062 0.000 1.159 248 Y CB -1.487 37.023 38.460 0.082 0.000 1.024 248 Y HN 0.511 nan 8.280 nan 0.000 0.532 249 P HA -0.126 nan 4.420 nan 0.000 0.234 249 P C 1.160 178.504 177.300 0.073 0.000 1.167 249 P CA 1.484 64.652 63.100 0.113 0.000 0.763 249 P CB 0.011 31.767 31.700 0.093 0.000 0.835 250 K N -0.067 120.371 120.400 0.064 0.000 2.262 250 K HA 0.057 4.376 4.320 -0.001 0.000 0.200 250 K C 1.415 178.028 176.600 0.021 0.000 1.049 250 K CA 0.702 57.008 56.287 0.032 0.000 0.979 250 K CB -0.117 32.393 32.500 0.018 0.000 0.773 250 K HN 0.145 nan 8.250 nan 0.000 0.474 251 L N 0.941 122.181 121.223 0.028 0.000 2.554 251 L HA 0.190 4.529 4.340 -0.001 0.000 0.225 251 L C 1.692 178.581 176.870 0.030 0.000 1.104 251 L CA 0.172 55.022 54.840 0.017 0.000 0.866 251 L CB 0.286 42.342 42.059 -0.005 0.000 1.047 251 L HN 0.243 nan 8.230 nan 0.000 0.468 252 I N -5.199 115.401 120.570 0.051 0.000 5.008 252 I HA 0.453 4.622 4.170 -0.001 0.000 0.374 252 I C 0.632 176.773 176.117 0.040 0.000 1.184 252 I CA -0.198 61.124 61.300 0.037 0.000 1.455 252 I CB 0.466 38.483 38.000 0.028 0.000 1.902 252 I HN 0.003 nan 8.210 nan 0.000 0.629 253 G N 2.659 111.490 108.800 0.053 0.000 2.750 253 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.686 253 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.686 253 G C 0.427 175.356 174.900 0.047 0.000 1.395 253 G CA 0.071 45.198 45.100 0.045 0.000 0.918 253 G HN 1.170 nan 8.290 nan 0.000 0.594 254 V N -1.015 118.925 119.914 0.044 0.000 3.025 254 V HA -0.224 3.895 4.120 -0.001 0.000 0.269 254 V C 2.273 178.385 176.094 0.029 0.000 1.159 254 V CA 2.702 65.024 62.300 0.037 0.000 1.171 254 V CB -0.536 31.302 31.823 0.025 0.000 0.762 254 V HN 0.794 nan 8.190 nan 0.000 0.530 255 E N 2.225 122.441 120.200 0.027 0.000 2.005 255 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 255 E C 1.757 178.373 176.600 0.026 0.000 1.010 255 E CA 1.850 58.262 56.400 0.021 0.000 0.825 255 E CB -0.409 29.302 29.700 0.018 0.000 0.769 255 E HN 0.701 nan 8.360 nan 0.000 0.456 256 K N 0.659 121.076 120.400 0.028 0.000 2.493 256 K HA 0.267 4.586 4.320 -0.001 0.000 0.207 256 K C 1.552 178.181 176.600 0.048 0.000 1.033 256 K CA -0.148 56.159 56.287 0.032 0.000 1.161 256 K CB 0.563 33.072 32.500 0.014 0.000 0.873 256 K HN -0.076 nan 8.250 nan 0.000 0.491 257 S N 0.988 116.722 115.700 0.057 0.000 2.384 257 S HA 0.029 4.498 4.470 -0.001 0.000 0.217 257 S C 1.461 176.105 174.600 0.075 0.000 1.041 257 S CA 0.585 58.830 58.200 0.075 0.000 0.948 257 S CB 0.161 63.410 63.200 0.081 0.000 0.872 257 S HN 0.220 nan 8.310 nan 0.000 0.512 258 K N 1.151 121.579 120.400 0.046 0.000 2.515 258 K HA -0.006 4.313 4.320 -0.001 0.000 0.196 258 K C 1.787 178.410 176.600 0.039 0.000 1.038 258 K CA 0.555 56.859 56.287 0.028 0.000 0.967 258 K CB 0.062 32.566 32.500 0.007 0.000 0.780 258 K HN 0.219 nan 8.250 nan 0.000 0.483 259 E N 0.279 120.517 120.200 0.063 0.000 2.216 259 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 259 E C 1.558 178.231 176.600 0.121 0.000 0.973 259 E CA 0.478 56.921 56.400 0.072 0.000 0.851 259 E CB -0.003 29.736 29.700 0.065 0.000 0.804 259 E HN 0.149 nan 8.360 nan 0.000 0.477 260 F N 1.705 121.616 119.950 -0.065 0.000 2.146 260 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 260 F C 2.156 177.893 175.800 -0.105 0.000 1.096 260 F CA 1.432 59.371 58.000 -0.101 0.000 1.275 260 F CB -0.742 38.147 39.000 -0.184 0.000 1.008 260 F HN 0.059 nan 8.300 nan 0.000 0.480 261 A N -0.206 122.548 122.820 -0.110 0.000 1.933 261 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 261 A C 1.998 179.505 177.584 -0.129 0.000 1.175 261 A CA 1.882 53.799 52.037 -0.199 0.000 0.628 261 A CB -0.908 18.033 19.000 -0.097 0.000 0.814 261 A HN 0.390 nan 8.150 nan 0.000 0.444 262 D N -0.900 119.476 120.400 -0.040 0.000 2.178 262 D HA -0.124 4.515 4.640 -0.001 0.000 0.202 262 D C 2.057 178.334 176.300 -0.038 0.000 0.974 262 D CA 1.180 55.175 54.000 -0.007 0.000 0.841 262 D CB -0.214 40.604 40.800 0.030 0.000 0.953 262 D HN 0.603 nan 8.370 nan 0.000 0.478 263 R N 0.304 120.771 120.500 -0.055 0.000 2.127 263 R HA 0.046 4.386 4.340 -0.001 0.000 0.217 263 R C 2.257 178.480 176.300 -0.128 0.000 1.074 263 R CA 0.307 56.376 56.100 -0.051 0.000 0.991 263 R CB -0.094 30.217 30.300 0.019 0.000 0.895 263 R HN 0.126 nan 8.270 nan 0.000 0.450 264 L N 0.903 121.973 121.223 -0.256 0.000 2.072 264 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 264 L C 2.221 178.976 176.870 -0.192 0.000 1.079 264 L CA 1.343 56.002 54.840 -0.302 0.000 0.752 264 L CB -0.472 41.293 42.059 -0.490 0.000 0.906 264 L HN 0.297 nan 8.230 nan 0.000 0.436 265 N N 0.304 118.907 118.700 -0.162 0.000 2.084 265 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 265 N C 1.964 177.430 175.510 -0.073 0.000 1.030 265 N CA 1.375 54.351 53.050 -0.124 0.000 0.849 265 N CB 0.052 38.464 38.487 -0.126 0.000 1.012 265 N HN 0.073 nan 8.380 nan 0.000 0.423 266 R N 0.219 120.683 120.500 -0.059 0.000 2.083 266 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 266 R C 2.073 178.364 176.300 -0.015 0.000 1.137 266 R CA 1.550 57.633 56.100 -0.029 0.000 0.951 266 R CB -0.412 29.877 30.300 -0.019 0.000 0.851 266 R HN 0.518 nan 8.270 nan 0.000 0.434 267 E N 0.445 120.627 120.200 -0.030 0.000 2.153 267 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 267 E C 1.840 178.453 176.600 0.022 0.000 0.988 267 E CA 0.958 57.352 56.400 -0.011 0.000 0.811 267 E CB 0.049 29.731 29.700 -0.031 0.000 0.746 267 E HN 0.359 nan 8.360 nan 0.000 0.466 268 A N 0.798 123.623 122.820 0.009 0.000 1.855 268 A HA -0.220 4.100 4.320 -0.001 0.000 0.215 268 A C 2.080 179.814 177.584 0.250 0.000 1.191 268 A CA 1.554 53.653 52.037 0.103 0.000 0.613 268 A CB -0.580 18.397 19.000 -0.039 0.000 0.829 268 A HN 0.287 nan 8.150 nan 0.000 0.442 269 Q N -0.907 118.971 119.800 0.131 0.000 2.226 269 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 269 Q C 1.935 177.974 176.000 0.065 0.000 0.975 269 Q CA 1.481 57.338 55.803 0.090 0.000 0.866 269 Q CB -0.072 28.679 28.738 0.022 0.000 0.915 269 Q HN 0.804 nan 8.270 nan 0.000 0.440 270 E N -0.394 119.842 120.200 0.060 0.000 2.106 270 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 270 E C 1.902 178.540 176.600 0.065 0.000 0.984 270 E CA 0.795 57.221 56.400 0.044 0.000 0.806 270 E CB 0.277 29.995 29.700 0.031 0.000 0.750 270 E HN 0.256 nan 8.360 nan 0.000 0.458 271 Q N 0.012 119.875 119.800 0.106 0.000 2.124 271 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 271 Q C 2.182 178.274 176.000 0.154 0.000 0.977 271 Q CA 0.921 56.798 55.803 0.124 0.000 0.850 271 Q CB -0.185 28.669 28.738 0.193 0.000 0.901 271 Q HN 0.398 nan 8.270 nan 0.000 0.429 272 L N 0.233 121.538 121.223 0.137 0.000 2.551 272 L HA -0.047 4.293 4.340 -0.001 0.000 0.228 272 L C 1.981 178.959 176.870 0.180 0.000 1.153 272 L CA 0.162 55.104 54.840 0.169 0.000 0.851 272 L CB -0.352 41.683 42.059 -0.040 0.000 0.959 272 L HN 0.156 nan 8.230 nan 0.000 0.451 273 L N -0.720 120.552 121.223 0.082 0.000 2.465 273 L HA -0.190 4.150 4.340 -0.001 0.000 0.224 273 L C 2.353 179.198 176.870 -0.040 0.000 1.145 273 L CA 0.514 55.362 54.840 0.015 0.000 0.834 273 L CB -0.467 41.589 42.059 -0.005 0.000 0.944 273 L HN 0.352 nan 8.230 nan 0.000 0.451 274 H N -0.186 118.763 119.070 -0.202 0.000 2.457 274 H HA -0.024 4.532 4.556 -0.001 0.000 0.294 274 H C 0.251 175.222 175.328 -0.594 0.000 1.064 274 H CA 0.824 56.590 56.048 -0.468 0.000 1.330 274 H CB 0.137 29.443 29.762 -0.759 0.000 1.395 274 H HN 0.072 nan 8.280 nan 0.000 0.541 275 F N -0.450 119.487 119.950 -0.021 0.000 2.450 275 F HA 0.202 4.728 4.527 -0.002 0.000 0.328 275 F C 0.759 176.540 175.800 -0.033 0.000 1.068 275 F CA -1.055 56.923 58.000 -0.035 0.000 1.007 275 F CB 0.448 39.441 39.000 -0.011 0.000 1.251 275 F HN 0.098 nan 8.300 nan 0.000 0.492 276 H N 4.699 123.838 119.070 0.114 0.000 2.964 276 H HA 0.044 4.600 4.556 -0.001 0.000 0.328 276 H C -1.629 173.731 175.328 0.054 0.000 1.030 276 H CA -1.524 54.554 56.048 0.050 0.000 1.445 276 H CB 1.407 31.196 29.762 0.045 0.000 1.449 276 H HN 0.284 nan 8.280 nan 0.000 0.581 277 P HA -0.205 nan 4.420 nan 0.000 0.219 277 P C 1.432 178.815 177.300 0.139 0.000 1.146 277 P CA 1.338 64.458 63.100 0.034 0.000 0.808 277 P CB 0.106 31.764 31.700 -0.070 0.000 0.779 278 H N 0.961 120.227 119.070 0.327 0.000 2.326 278 H HA 0.020 4.575 4.556 -0.001 0.000 0.301 278 H C 2.094 177.393 175.328 -0.047 0.000 1.081 278 H CA 1.309 57.416 56.048 0.097 0.000 1.334 278 H CB 0.167 29.959 29.762 0.050 0.000 1.385 278 H HN 0.035 nan 8.280 nan 0.000 0.504 279 R N 0.097 120.647 120.500 0.084 0.000 2.115 279 R HA -0.022 4.317 4.340 -0.001 0.000 0.230 279 R C 2.378 178.554 176.300 -0.207 0.000 1.111 279 R CA 0.901 56.965 56.100 -0.060 0.000 0.976 279 R CB -0.098 30.212 30.300 0.015 0.000 0.870 279 R HN 0.232 nan 8.270 nan 0.000 0.445 280 A N 1.020 123.741 122.820 -0.164 0.000 2.167 280 A HA 0.108 4.427 4.320 -0.001 0.000 0.214 280 A C 2.236 179.585 177.584 -0.390 0.000 1.151 280 A CA 0.964 52.841 52.037 -0.267 0.000 0.735 280 A CB -0.279 18.644 19.000 -0.128 0.000 0.802 280 A HN 0.347 nan 8.150 nan 0.000 0.467 281 A N 1.149 123.666 122.820 -0.505 0.000 1.917 281 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 281 A C 0.226 177.242 177.584 -0.947 0.000 1.182 281 A CA 2.013 53.609 52.037 -0.735 0.000 0.633 281 A CB -1.600 16.793 19.000 -1.012 0.000 0.819 281 A HN 0.461 nan 8.150 nan 0.000 0.448 282 P HA -0.122 nan 4.420 nan 0.000 0.215 282 P C 1.466 178.552 177.300 -0.356 0.000 1.157 282 P CA 0.891 63.504 63.100 -0.812 0.000 0.868 282 P CB -0.131 31.057 31.700 -0.854 0.000 0.788 283 L N -1.586 119.430 121.223 -0.345 0.000 2.109 283 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 283 L C 2.411 179.169 176.870 -0.187 0.000 1.086 283 L CA 1.065 55.756 54.840 -0.248 0.000 0.760 283 L CB -0.720 41.013 42.059 -0.544 0.000 0.910 283 L HN -0.093 nan 8.230 nan 0.000 0.437 284 I N -0.043 120.368 120.570 -0.264 0.000 2.264 284 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 284 I C 2.676 178.667 176.117 -0.211 0.000 1.111 284 I CA 1.385 62.576 61.300 -0.182 0.000 1.382 284 I CB -0.294 37.589 38.000 -0.195 0.000 1.060 284 I HN 0.215 nan 8.210 nan 0.000 0.418 285 A N 0.002 122.634 122.820 -0.313 0.000 1.930 285 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 285 A C 2.181 179.295 177.584 -0.784 0.000 1.176 285 A CA 0.730 52.425 52.037 -0.569 0.000 0.632 285 A CB -0.656 18.026 19.000 -0.529 0.000 0.819 285 A HN 0.368 nan 8.150 nan 0.000 0.445 286 L N -0.693 120.337 121.223 -0.321 0.000 2.353 286 L HA -0.058 4.282 4.340 -0.001 0.000 0.220 286 L C 2.373 179.306 176.870 0.105 0.000 1.133 286 L CA 1.486 56.369 54.840 0.071 0.000 0.798 286 L CB -0.119 42.115 42.059 0.292 0.000 0.922 286 L HN 0.356 nan 8.230 nan 0.000 0.445 287 A N -1.409 121.415 122.820 0.006 0.000 2.044 287 A HA 0.014 4.334 4.320 -0.001 0.000 0.213 287 A C 1.933 179.428 177.584 -0.149 0.000 1.169 287 A CA 0.602 52.641 52.037 0.003 0.000 0.724 287 A CB -0.285 18.784 19.000 0.115 0.000 0.840 287 A HN 0.440 nan 8.150 nan 0.000 0.463 288 N N -1.279 117.267 118.700 -0.256 0.000 2.354 288 N HA -0.058 4.681 4.740 -0.001 0.000 0.179 288 N C 1.395 176.707 175.510 -0.330 0.000 1.021 288 N CA 1.132 53.928 53.050 -0.424 0.000 0.887 288 N CB -0.440 37.796 38.487 -0.417 0.000 0.974 288 N HN 0.714 nan 8.380 nan 0.000 0.437 289 Y N 1.717 121.835 120.300 -0.305 0.000 2.090 289 Y HA -0.067 4.482 4.550 -0.002 0.000 0.274 289 Y C 2.236 178.113 175.900 -0.039 0.000 1.110 289 Y CA 1.334 59.388 58.100 -0.076 0.000 1.092 289 Y CB -0.551 37.968 38.460 0.099 0.000 0.992 289 Y HN -0.154 nan 8.280 nan 0.000 0.479 290 I N 0.675 121.190 120.570 -0.091 0.000 2.442 290 I HA -0.478 3.691 4.170 -0.001 0.000 0.261 290 I C 2.203 178.184 176.117 -0.226 0.000 1.132 290 I CA 1.370 62.570 61.300 -0.167 0.000 1.412 290 I CB -0.512 37.537 38.000 0.082 0.000 1.091 290 I HN 0.554 nan 8.210 nan 0.000 0.448 291 A N -0.145 122.554 122.820 -0.202 0.000 1.922 291 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 291 A C 1.189 178.788 177.584 0.025 0.000 1.370 291 A CA 0.240 52.202 52.037 -0.124 0.000 0.627 291 A CB -0.724 18.136 19.000 -0.232 0.000 1.060 291 A HN 0.389 nan 8.150 nan 0.000 0.487 292 Y N 2.358 122.573 120.300 -0.142 0.000 2.734 292 Y HA 0.203 4.752 4.550 -0.001 0.000 0.353 292 Y C 0.624 176.429 175.900 -0.158 0.000 1.244 292 Y CA -0.546 57.487 58.100 -0.111 0.000 1.950 292 Y CB -0.613 37.823 38.460 -0.040 0.000 2.028 292 Y HN 0.407 nan 8.280 nan 0.000 0.421 293 R N -1.257 119.163 120.500 -0.133 0.000 2.807 293 R HA 0.424 4.763 4.340 -0.001 0.000 0.276 293 R C -1.236 174.969 176.300 -0.159 0.000 0.979 293 R CA -0.901 55.037 56.100 -0.270 0.000 0.928 293 R CB 1.261 31.120 30.300 -0.736 0.000 1.191 293 R HN 0.124 nan 8.270 nan 0.000 0.471 294 D N 0.282 120.629 120.400 -0.089 0.000 2.368 294 D HA 0.111 4.750 4.640 -0.001 0.000 0.218 294 D C -0.590 175.673 176.300 -0.063 0.000 1.112 294 D CA 0.175 54.140 54.000 -0.060 0.000 0.834 294 D CB 0.311 41.101 40.800 -0.016 0.000 0.953 294 D HN 0.586 nan 8.370 nan 0.000 0.505 295 N N 0.000 118.639 118.700 -0.102 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 295 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667