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 2dqn_1_B DATA FIRST_RESID 3 DATA SEQUENCE FETVIGLEVH VELKTDSKMF SPSPAHFGAE PNSNTNVIDL AYPGVLPVVN DATA SEQUENCE KRAVDWAMRA AMALNMEIAT ESKFDRKNYF YPDNPKAYQI SQFDQPIGEN DATA SEQUENCE GYIDIEVDGE TKRIGITRLH MEEDAGKSTH KGEYSLVDLN RQGTPLIEIV DATA SEQUENCE SEPDIRSPKE AYAYLEKLRS IIQYTGVSDV KMEEGSLRCD ANISLRPYGQ DATA SEQUENCE EKFGTKAELK NLNSFNYVRK GLEYEEKRQE EELLNGGEIG QETRRFDEST DATA SEQUENCE GKTILMRVKE GSDDYRYFPE PDIVPLYIDD AWKERVRQTI PELPDERKAK DATA SEQUENCE YVNELGLPAY DAHVLTLTKE MSDFFESTIE HGADVKLTSN WLMGGVNEYL DATA SEQUENCE NKNQVELLDT KLTPENLAGM IKLIEDGTMS SKIAKKVFPE LAAKGGNAKQ DATA SEQUENCE IMEDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.435 175.800 -0.609 0.000 0.967 3 F CA 0.000 57.510 58.000 -0.816 0.000 1.383 3 F CB 0.000 38.779 39.000 -0.368 0.000 1.145 4 E N 0.827 120.560 120.200 -0.779 0.000 2.354 4 E HA 0.465 4.817 4.350 0.002 0.000 0.269 4 E C -0.034 176.301 176.600 -0.442 0.000 1.036 4 E CA -0.374 55.755 56.400 -0.451 0.000 0.876 4 E CB 0.718 30.319 29.700 -0.164 0.000 1.009 4 E HN 0.337 nan 8.360 nan 0.000 0.416 5 T N -0.243 114.059 114.554 -0.420 0.000 2.727 5 T HA 0.350 4.701 4.350 0.002 0.000 0.298 5 T C 0.037 174.665 174.700 -0.120 0.000 0.942 5 T CA -0.966 60.965 62.100 -0.282 0.000 0.997 5 T CB 0.539 69.232 68.868 -0.291 0.000 0.917 5 T HN 0.265 nan 8.240 nan 0.000 0.487 6 V N 6.041 125.948 119.914 -0.012 0.000 2.407 6 V HA 0.612 4.734 4.120 0.002 0.000 0.278 6 V C 0.423 176.504 176.094 -0.021 0.000 1.037 6 V CA -0.871 61.443 62.300 0.024 0.000 0.900 6 V CB 0.454 32.376 31.823 0.165 0.000 0.983 6 V HN 0.998 nan 8.190 nan 0.000 0.459 7 I N 1.683 122.219 120.570 -0.056 0.000 2.802 7 I HA 1.011 5.183 4.170 0.002 0.000 0.298 7 I C -0.186 175.865 176.117 -0.111 0.000 1.176 7 I CA -0.584 60.671 61.300 -0.075 0.000 1.025 7 I CB 2.555 40.514 38.000 -0.070 0.000 1.243 7 I HN 0.659 nan 8.210 nan 0.000 0.424 8 G N 4.831 113.563 108.800 -0.114 0.000 2.574 8 G HA2 0.736 4.698 3.960 0.002 0.000 0.299 8 G HA3 0.736 4.698 3.960 0.002 0.000 0.299 8 G C -1.602 173.218 174.900 -0.134 0.000 1.298 8 G CA -0.920 44.090 45.100 -0.149 0.000 0.952 8 G HN 0.628 nan 8.290 nan 0.000 0.477 9 L N 0.436 121.559 121.223 -0.168 0.000 2.362 9 L HA 0.499 4.840 4.340 0.002 0.000 0.275 9 L C -0.287 176.559 176.870 -0.041 0.000 0.998 9 L CA -0.718 54.071 54.840 -0.085 0.000 0.820 9 L CB 2.553 44.577 42.059 -0.060 0.000 1.270 9 L HN 0.598 nan 8.230 nan 0.000 0.415 10 E N 2.914 123.101 120.200 -0.021 0.000 2.081 10 E HA 0.479 4.831 4.350 0.002 0.000 0.276 10 E C -1.548 175.019 176.600 -0.055 0.000 0.950 10 E CA -0.509 55.859 56.400 -0.053 0.000 0.776 10 E CB 1.550 31.238 29.700 -0.020 0.000 1.094 10 E HN 0.312 nan 8.360 nan 0.000 0.402 11 V N 4.798 124.642 119.914 -0.117 0.000 2.495 11 V HA 0.320 4.441 4.120 0.002 0.000 0.298 11 V C -0.847 175.116 176.094 -0.219 0.000 1.031 11 V CA -0.766 61.489 62.300 -0.074 0.000 0.871 11 V CB 1.613 33.434 31.823 -0.003 0.000 0.988 11 V HN 0.726 nan 8.190 nan 0.000 0.432 12 H N 1.952 121.031 119.070 0.015 0.000 2.492 12 H HA 0.763 5.321 4.556 0.003 0.000 0.345 12 H C -0.694 174.646 175.328 0.021 0.000 1.136 12 H CA -0.535 55.516 56.048 0.006 0.000 1.202 12 H CB 2.070 31.843 29.762 0.018 0.000 1.524 12 H HN 0.419 nan 8.280 nan 0.000 0.506 13 V N 2.559 122.551 119.914 0.130 0.000 2.588 13 V HA 0.166 4.287 4.120 0.002 0.000 0.304 13 V C -0.259 175.899 176.094 0.108 0.000 1.042 13 V CA -0.873 61.485 62.300 0.096 0.000 0.877 13 V CB 1.859 33.715 31.823 0.055 0.000 0.996 13 V HN 0.797 nan 8.190 nan 0.000 0.425 14 E N 3.743 124.003 120.200 0.101 0.000 2.152 14 E HA 0.328 4.680 4.350 0.002 0.000 0.285 14 E C -1.134 175.543 176.600 0.129 0.000 1.043 14 E CA -0.646 55.816 56.400 0.104 0.000 0.839 14 E CB 1.280 31.035 29.700 0.091 0.000 1.069 14 E HN 0.315 nan 8.360 nan 0.000 0.399 15 L N 4.117 125.431 121.223 0.152 0.000 2.349 15 L HA 0.081 4.423 4.340 0.002 0.000 0.275 15 L C 0.726 177.742 176.870 0.244 0.000 1.115 15 L CA 0.182 55.173 54.840 0.251 0.000 0.820 15 L CB 0.426 42.639 42.059 0.257 0.000 1.135 15 L HN 0.391 nan 8.230 nan 0.000 0.445 16 K N 1.251 121.883 120.400 0.387 0.000 2.265 16 K HA 0.321 4.642 4.320 0.002 0.000 0.242 16 K C -0.288 176.473 176.600 0.268 0.000 1.137 16 K CA -0.451 56.018 56.287 0.303 0.000 1.082 16 K CB -0.327 32.333 32.500 0.265 0.000 1.731 16 K HN 0.641 nan 8.250 nan 0.000 0.392 17 T N -1.455 113.117 114.554 0.029 0.000 2.897 17 T HA 0.182 4.533 4.350 0.002 0.000 0.278 17 T C 0.401 175.066 174.700 -0.059 0.000 0.981 17 T CA -0.666 61.324 62.100 -0.183 0.000 0.973 17 T CB 1.294 69.982 68.868 -0.301 0.000 1.092 17 T HN 0.173 nan 8.240 nan 0.000 0.543 18 D N 0.982 121.330 120.400 -0.087 0.000 2.085 18 D HA 0.040 4.682 4.640 0.002 0.000 0.199 18 D C 1.454 177.743 176.300 -0.019 0.000 0.981 18 D CA 1.403 55.384 54.000 -0.032 0.000 0.834 18 D CB -0.372 40.401 40.800 -0.045 0.000 0.992 18 D HN 0.705 nan 8.370 nan 0.000 0.457 19 S N -0.522 115.145 115.700 -0.055 0.000 2.745 19 S HA 0.456 4.928 4.470 0.002 0.000 0.292 19 S C 0.169 174.731 174.600 -0.063 0.000 1.133 19 S CA -0.973 57.201 58.200 -0.043 0.000 0.998 19 S CB 2.046 65.215 63.200 -0.052 0.000 1.087 19 S HN -0.129 nan 8.310 nan 0.000 0.551 20 K N -0.255 120.110 120.400 -0.057 0.000 2.118 20 K HA 0.192 4.513 4.320 0.002 0.000 0.240 20 K C 1.111 177.610 176.600 -0.169 0.000 1.035 20 K CA -0.544 55.692 56.287 -0.086 0.000 0.899 20 K CB 0.092 32.557 32.500 -0.058 0.000 1.085 20 K HN 0.592 nan 8.250 nan 0.000 0.498 21 M N 0.424 119.856 119.600 -0.279 0.000 2.080 21 M HA -0.106 4.375 4.480 0.002 0.000 0.260 21 M C 0.434 176.285 176.300 -0.748 0.000 1.068 21 M CA 2.029 56.974 55.300 -0.591 0.000 1.109 21 M CB 0.098 32.178 32.600 -0.867 0.000 1.342 21 M HN 0.558 nan 8.290 nan 0.000 0.405 22 F N -1.155 118.753 119.950 -0.069 0.000 2.735 22 F HA 0.482 5.011 4.527 0.002 0.000 0.308 22 F C 0.248 176.008 175.800 -0.067 0.000 1.112 22 F CA -0.503 57.442 58.000 -0.091 0.000 1.235 22 F CB 0.043 38.980 39.000 -0.106 0.000 1.027 22 F HN 0.060 nan 8.300 nan 0.000 0.528 23 S N 0.776 116.498 115.700 0.036 0.000 2.533 23 S HA 0.409 4.881 4.470 0.002 0.000 0.271 23 S C -2.330 172.258 174.600 -0.019 0.000 1.143 23 S CA -1.187 57.022 58.200 0.014 0.000 0.891 23 S CB 1.864 65.072 63.200 0.013 0.000 1.105 23 S HN -0.132 nan 8.310 nan 0.000 0.468 24 P HA 0.060 nan 4.420 nan 0.000 0.234 24 P C 0.242 177.530 177.300 -0.020 0.000 1.167 24 P CA 0.171 63.257 63.100 -0.024 0.000 0.763 24 P CB -0.195 31.493 31.700 -0.021 0.000 0.835 25 S N 1.783 117.472 115.700 -0.018 0.000 2.558 25 S HA 0.097 4.569 4.470 0.002 0.000 0.287 25 S C -2.128 172.477 174.600 0.008 0.000 1.321 25 S CA -0.384 57.811 58.200 -0.008 0.000 1.048 25 S CB -0.625 62.565 63.200 -0.017 0.000 0.844 25 S HN 0.129 nan 8.310 nan 0.000 0.512 26 P HA 0.196 nan 4.420 nan 0.000 0.272 26 P C -0.174 177.189 177.300 0.105 0.000 1.223 26 P CA -0.192 62.947 63.100 0.065 0.000 0.784 26 P CB 0.546 32.299 31.700 0.090 0.000 0.923 27 A N 1.767 124.656 122.820 0.114 0.000 2.123 27 A HA -0.053 4.268 4.320 0.002 0.000 0.214 27 A C 0.801 178.543 177.584 0.263 0.000 1.152 27 A CA 1.138 53.264 52.037 0.148 0.000 0.728 27 A CB -0.776 18.279 19.000 0.091 0.000 0.814 27 A HN 0.591 nan 8.150 nan 0.000 0.464 28 H N 0.024 119.176 119.070 0.138 0.000 2.476 28 H HA 0.524 5.081 4.556 0.002 0.000 0.328 28 H C -1.449 173.961 175.328 0.137 0.000 1.073 28 H CA -1.140 54.948 56.048 0.067 0.000 1.229 28 H CB 0.583 30.336 29.762 -0.015 0.000 1.432 28 H HN 0.196 nan 8.280 nan 0.000 0.477 29 F N 2.163 122.051 119.950 -0.104 0.000 2.598 29 F HA 0.714 5.242 4.527 0.002 0.000 0.327 29 F C 0.464 176.257 175.800 -0.013 0.000 1.057 29 F CA -1.021 56.984 58.000 0.009 0.000 0.957 29 F CB 0.408 39.390 39.000 -0.030 0.000 1.278 29 F HN 0.479 nan 8.300 nan 0.000 0.484 30 G N -0.360 108.563 108.800 0.204 0.000 2.510 30 G HA2 0.457 4.419 3.960 0.002 0.000 0.280 30 G HA3 0.457 4.419 3.960 0.002 0.000 0.280 30 G C 0.405 175.380 174.900 0.125 0.000 1.386 30 G CA -0.531 44.636 45.100 0.111 0.000 1.047 30 G HN 1.066 nan 8.290 nan 0.000 0.527 31 A N -1.419 121.450 122.820 0.081 0.000 2.169 31 A HA 0.220 4.542 4.320 0.002 0.000 0.212 31 A C 1.160 178.799 177.584 0.091 0.000 1.153 31 A CA 0.580 52.665 52.037 0.081 0.000 0.756 31 A CB -0.290 18.736 19.000 0.043 0.000 0.813 31 A HN 0.604 nan 8.150 nan 0.000 0.471 32 E N 2.230 122.483 120.200 0.087 0.000 2.217 32 E HA 0.163 4.515 4.350 0.002 0.000 0.279 32 E C -2.378 174.263 176.600 0.068 0.000 1.068 32 E CA -2.342 54.097 56.400 0.066 0.000 0.882 32 E CB 0.757 30.489 29.700 0.053 0.000 1.039 32 E HN 0.234 nan 8.360 nan 0.000 0.418 33 P HA -0.069 nan 4.420 nan 0.000 0.268 33 P C -0.689 176.612 177.300 0.003 0.000 1.205 33 P CA 0.121 63.235 63.100 0.024 0.000 0.771 33 P CB 0.485 32.200 31.700 0.024 0.000 0.858 34 N N 0.591 119.273 118.700 -0.030 0.000 2.735 34 N HA -0.150 4.592 4.740 0.002 0.000 0.248 34 N C 0.505 176.003 175.510 -0.021 0.000 1.083 34 N CA 1.335 54.364 53.050 -0.036 0.000 0.703 34 N CB -1.538 36.938 38.487 -0.019 0.000 1.005 34 N HN 0.633 nan 8.380 nan 0.000 0.550 35 S N -2.028 113.666 115.700 -0.009 0.000 2.559 35 S HA 0.132 4.603 4.470 0.002 0.000 0.226 35 S C 0.579 175.186 174.600 0.012 0.000 1.000 35 S CA -0.251 57.954 58.200 0.008 0.000 0.948 35 S CB 0.522 63.741 63.200 0.032 0.000 0.870 35 S HN 0.294 nan 8.310 nan 0.000 0.497 36 N N 2.598 121.292 118.700 -0.009 0.000 2.635 36 N HA 0.270 5.012 4.740 0.002 0.000 0.307 36 N C -0.351 175.130 175.510 -0.048 0.000 1.433 36 N CA 0.164 53.212 53.050 -0.002 0.000 0.973 36 N CB 0.683 39.188 38.487 0.029 0.000 1.304 36 N HN 0.566 nan 8.380 nan 0.000 0.507 37 T N -2.291 112.234 114.554 -0.047 0.000 2.804 37 T HA 0.708 5.059 4.350 0.002 0.000 0.290 37 T C -0.636 174.026 174.700 -0.063 0.000 1.099 37 T CA -0.785 61.279 62.100 -0.060 0.000 1.011 37 T CB 1.865 70.693 68.868 -0.066 0.000 1.291 37 T HN 0.264 nan 8.240 nan 0.000 0.523 38 N N -1.320 117.333 118.700 -0.078 0.000 3.039 38 N HA 0.336 5.078 4.740 0.002 0.000 0.257 38 N C 1.143 176.565 175.510 -0.146 0.000 1.497 38 N CA -0.347 52.639 53.050 -0.106 0.000 0.861 38 N CB 0.520 38.961 38.487 -0.077 0.000 1.479 38 N HN 0.886 nan 8.380 nan 0.000 0.547 39 V N -1.790 118.000 119.914 -0.207 0.000 2.568 39 V HA -0.096 4.025 4.120 0.002 0.000 0.253 39 V C 1.757 177.805 176.094 -0.077 0.000 1.072 39 V CA 1.405 63.545 62.300 -0.267 0.000 1.084 39 V CB -1.101 30.556 31.823 -0.277 0.000 0.676 39 V HN 0.628 nan 8.190 nan 0.000 0.469 40 I N 0.874 121.413 120.570 -0.052 0.000 2.162 40 I HA -0.128 4.044 4.170 0.002 0.000 0.238 40 I C 2.514 178.619 176.117 -0.019 0.000 1.076 40 I CA 1.948 63.238 61.300 -0.017 0.000 1.353 40 I CB -0.651 37.345 38.000 -0.006 0.000 1.063 40 I HN 0.266 nan 8.210 nan 0.000 0.408 41 D N 1.140 121.522 120.400 -0.029 0.000 2.178 41 D HA -0.132 4.509 4.640 0.002 0.000 0.201 41 D C 2.081 178.364 176.300 -0.029 0.000 0.980 41 D CA 1.254 55.233 54.000 -0.034 0.000 0.842 41 D CB -0.272 40.499 40.800 -0.047 0.000 0.948 41 D HN 0.349 nan 8.370 nan 0.000 0.472 42 L N 0.166 121.386 121.223 -0.005 0.000 2.599 42 L HA 0.190 4.531 4.340 0.002 0.000 0.230 42 L C 0.912 177.852 176.870 0.118 0.000 1.141 42 L CA 0.032 54.911 54.840 0.065 0.000 0.877 42 L CB -0.366 41.759 42.059 0.110 0.000 1.009 42 L HN -0.068 nan 8.230 nan 0.000 0.447 43 A N -1.061 121.787 122.820 0.048 0.000 2.687 43 A HA -0.269 4.053 4.320 0.002 0.000 0.299 43 A C 0.090 177.727 177.584 0.088 0.000 1.497 43 A CA 0.415 52.454 52.037 0.003 0.000 0.751 43 A CB -2.601 16.338 19.000 -0.102 0.000 1.048 43 A HN 0.329 nan 8.150 nan 0.000 0.464 44 Y N 0.317 120.585 120.300 -0.054 0.000 2.379 44 Y HA 0.381 4.932 4.550 0.002 0.000 0.337 44 Y C -1.134 174.749 175.900 -0.028 0.000 1.238 44 Y CA -1.002 57.077 58.100 -0.036 0.000 1.405 44 Y CB 0.382 38.826 38.460 -0.027 0.000 1.310 44 Y HN 0.400 nan 8.280 nan 0.000 0.569 45 P HA 0.072 nan 4.420 nan 0.000 0.265 45 P C 0.528 177.866 177.300 0.063 0.000 1.193 45 P CA 1.172 64.282 63.100 0.017 0.000 0.765 45 P CB 0.729 32.411 31.700 -0.030 0.000 0.823 46 G N 1.480 110.311 108.800 0.050 0.000 2.176 46 G HA2 -0.218 3.744 3.960 0.002 0.000 0.253 46 G HA3 -0.218 3.744 3.960 0.002 0.000 0.253 46 G C 0.105 175.034 174.900 0.049 0.000 0.979 46 G CA 0.121 45.250 45.100 0.049 0.000 0.641 46 G HN 0.729 nan 8.290 nan 0.000 0.530 47 V N -1.050 118.897 119.914 0.055 0.000 2.953 47 V HA 0.841 4.962 4.120 0.002 0.000 0.304 47 V C 0.690 176.801 176.094 0.028 0.000 1.073 47 V CA -0.949 61.375 62.300 0.039 0.000 1.064 47 V CB 1.710 33.557 31.823 0.039 0.000 1.047 47 V HN 0.385 nan 8.190 nan 0.000 0.478 48 L N 3.108 124.341 121.223 0.017 0.000 2.354 48 L HA 0.643 4.984 4.340 0.002 0.000 0.264 48 L C -2.444 174.427 176.870 0.000 0.000 1.008 48 L CA -1.825 53.021 54.840 0.009 0.000 0.819 48 L CB 2.815 44.879 42.059 0.009 0.000 1.339 48 L HN 0.548 nan 8.230 nan 0.000 0.420 49 P HA 0.268 nan 4.420 nan 0.000 0.290 49 P C -1.296 176.010 177.300 0.010 0.000 1.276 49 P CA -0.371 62.710 63.100 -0.032 0.000 0.808 49 P CB 1.770 33.322 31.700 -0.246 0.000 0.966 50 V N 2.911 122.880 119.914 0.092 0.000 2.380 50 V HA 0.155 4.276 4.120 0.002 0.000 0.286 50 V C 0.441 176.608 176.094 0.122 0.000 1.015 50 V CA -1.058 61.286 62.300 0.074 0.000 0.834 50 V CB 1.487 33.333 31.823 0.038 0.000 1.009 50 V HN 0.270 nan 8.190 nan 0.000 0.428 51 V N 3.850 123.838 119.914 0.123 0.000 2.493 51 V HA 0.022 4.143 4.120 0.002 0.000 0.292 51 V C 0.996 177.100 176.094 0.017 0.000 1.016 51 V CA 0.161 62.519 62.300 0.097 0.000 1.097 51 V CB 0.293 32.171 31.823 0.092 0.000 0.947 51 V HN 0.933 nan 8.190 nan 0.000 0.479 52 N N 4.465 123.123 118.700 -0.070 0.000 2.406 52 N HA 0.017 4.759 4.740 0.002 0.000 0.265 52 N C 1.068 176.551 175.510 -0.046 0.000 1.203 52 N CA 0.122 53.117 53.050 -0.092 0.000 0.945 52 N CB 0.683 39.068 38.487 -0.171 0.000 1.165 52 N HN 0.765 nan 8.380 nan 0.000 0.485 53 K N 3.974 124.355 120.400 -0.031 0.000 2.063 53 K HA -0.177 4.144 4.320 0.002 0.000 0.208 53 K C 1.875 178.466 176.600 -0.016 0.000 1.048 53 K CA 1.232 57.521 56.287 0.004 0.000 0.928 53 K CB 0.055 32.530 32.500 -0.041 0.000 0.713 53 K HN 0.508 nan 8.250 nan 0.000 0.442 54 R N -0.028 120.383 120.500 -0.148 0.000 2.075 54 R HA -0.094 4.247 4.340 0.002 0.000 0.232 54 R C 2.134 178.228 176.300 -0.344 0.000 1.126 54 R CA 1.303 57.215 56.100 -0.315 0.000 0.963 54 R CB -0.362 29.606 30.300 -0.553 0.000 0.858 54 R HN 0.300 nan 8.270 nan 0.000 0.435 55 A N 0.336 123.006 122.820 -0.250 0.000 1.948 55 A HA -0.143 4.178 4.320 0.002 0.000 0.220 55 A C 2.214 179.847 177.584 0.081 0.000 1.177 55 A CA 1.836 53.809 52.037 -0.107 0.000 0.636 55 A CB -0.537 18.401 19.000 -0.103 0.000 0.815 55 A HN 0.245 nan 8.150 nan 0.000 0.449 56 V N 0.184 120.180 119.914 0.137 0.000 2.358 56 V HA -0.219 3.903 4.120 0.002 0.000 0.246 56 V C 2.155 178.406 176.094 0.260 0.000 1.047 56 V CA 2.260 64.703 62.300 0.238 0.000 1.035 56 V CB -0.927 31.117 31.823 0.368 0.000 0.658 56 V HN 0.479 nan 8.190 nan 0.000 0.452 57 D N -0.872 119.716 120.400 0.312 0.000 2.123 57 D HA -0.180 4.462 4.640 0.002 0.000 0.196 57 D C 1.866 178.417 176.300 0.417 0.000 0.992 57 D CA 1.261 55.494 54.000 0.389 0.000 0.833 57 D CB -0.229 40.788 40.800 0.363 0.000 0.954 57 D HN 0.510 nan 8.370 nan 0.000 0.455 58 W N 1.112 122.467 121.300 0.092 0.000 2.436 58 W HA 0.214 4.876 4.660 0.002 0.000 0.284 58 W C 2.391 178.930 176.519 0.034 0.000 1.225 58 W CA 0.499 57.877 57.345 0.055 0.000 1.271 58 W CB -1.024 28.464 29.460 0.046 0.000 1.114 58 W HN -0.044 nan 8.180 nan 0.000 0.559 59 A N 0.633 123.614 122.820 0.267 0.000 1.898 59 A HA -0.146 4.175 4.320 0.002 0.000 0.216 59 A C 1.997 179.622 177.584 0.068 0.000 1.181 59 A CA 1.981 54.103 52.037 0.142 0.000 0.620 59 A CB -0.903 18.170 19.000 0.123 0.000 0.819 59 A HN 0.334 nan 8.150 nan 0.000 0.442 60 M N -1.758 117.877 119.600 0.058 0.000 2.561 60 M HA 0.234 4.715 4.480 0.002 0.000 0.238 60 M C 1.750 178.049 176.300 -0.002 0.000 1.131 60 M CA 1.322 56.609 55.300 -0.021 0.000 1.046 60 M CB -0.080 32.450 32.600 -0.117 0.000 1.532 60 M HN 0.298 nan 8.290 nan 0.000 0.497 61 R N 1.289 121.821 120.500 0.053 0.000 2.066 61 R HA 0.174 4.516 4.340 0.002 0.000 0.224 61 R C 2.234 178.520 176.300 -0.023 0.000 1.122 61 R CA 1.333 57.448 56.100 0.025 0.000 0.974 61 R CB -0.300 30.023 30.300 0.038 0.000 0.871 61 R HN 0.434 nan 8.270 nan 0.000 0.435 62 A N 0.566 123.376 122.820 -0.017 0.000 2.015 62 A HA 0.011 4.332 4.320 0.002 0.000 0.219 62 A C 2.227 179.772 177.584 -0.065 0.000 1.163 62 A CA 1.422 53.431 52.037 -0.047 0.000 0.646 62 A CB -0.555 18.428 19.000 -0.028 0.000 0.806 62 A HN 0.530 nan 8.150 nan 0.000 0.448 63 A N -0.496 122.290 122.820 -0.056 0.000 1.929 63 A HA 0.009 4.330 4.320 0.002 0.000 0.216 63 A C 2.202 179.727 177.584 -0.098 0.000 1.176 63 A CA 1.492 53.482 52.037 -0.077 0.000 0.628 63 A CB -0.452 18.506 19.000 -0.071 0.000 0.816 63 A HN 0.512 nan 8.150 nan 0.000 0.444 64 M N -0.424 119.124 119.600 -0.087 0.000 2.099 64 M HA -0.086 4.396 4.480 0.002 0.000 0.262 64 M C 2.413 178.644 176.300 -0.115 0.000 1.067 64 M CA 1.382 56.626 55.300 -0.093 0.000 1.124 64 M CB -0.425 32.134 32.600 -0.068 0.000 1.353 64 M HN 0.414 nan 8.290 nan 0.000 0.410 65 A N -0.172 122.585 122.820 -0.106 0.000 2.234 65 A HA -0.086 4.236 4.320 0.002 0.000 0.216 65 A C 1.653 179.133 177.584 -0.173 0.000 1.167 65 A CA 1.163 53.125 52.037 -0.125 0.000 0.698 65 A CB -0.460 18.476 19.000 -0.107 0.000 0.779 65 A HN 0.378 nan 8.150 nan 0.000 0.475 66 L N -0.489 120.626 121.223 -0.181 0.000 2.769 66 L HA 0.225 4.567 4.340 0.002 0.000 0.240 66 L C 0.111 176.785 176.870 -0.327 0.000 1.163 66 L CA 0.044 54.746 54.840 -0.230 0.000 0.962 66 L CB -0.754 41.206 42.059 -0.165 0.000 1.258 66 L HN 0.432 nan 8.230 nan 0.000 0.513 67 N N -0.298 118.218 118.700 -0.308 0.000 2.735 67 N HA -0.225 4.516 4.740 0.002 0.000 0.248 67 N C 0.014 175.399 175.510 -0.209 0.000 1.083 67 N CA 0.846 53.697 53.050 -0.331 0.000 0.703 67 N CB -1.231 36.804 38.487 -0.753 0.000 1.005 67 N HN 0.384 nan 8.380 nan 0.000 0.550 68 M N 0.199 119.712 119.600 -0.145 0.000 2.444 68 M HA 0.236 4.717 4.480 0.002 0.000 0.319 68 M C 0.800 177.056 176.300 -0.074 0.000 1.183 68 M CA -0.459 54.786 55.300 -0.092 0.000 1.032 68 M CB 1.599 34.145 32.600 -0.089 0.000 1.569 68 M HN 0.013 nan 8.290 nan 0.000 0.468 69 E N 1.972 122.137 120.200 -0.058 0.000 2.259 69 E HA 0.223 4.574 4.350 0.002 0.000 0.281 69 E C -1.134 175.416 176.600 -0.083 0.000 1.037 69 E CA -0.572 55.792 56.400 -0.061 0.000 0.854 69 E CB 0.727 30.399 29.700 -0.047 0.000 1.051 69 E HN 0.364 nan 8.360 nan 0.000 0.409 70 I N 3.595 124.105 120.570 -0.100 0.000 2.395 70 I HA 0.178 4.349 4.170 0.002 0.000 0.289 70 I C 0.835 176.864 176.117 -0.146 0.000 1.023 70 I CA -0.390 60.830 61.300 -0.134 0.000 1.350 70 I CB 0.309 38.212 38.000 -0.161 0.000 1.409 70 I HN 0.578 nan 8.210 nan 0.000 0.507 71 A N 5.112 127.838 122.820 -0.158 0.000 2.406 71 A HA 0.347 4.669 4.320 0.002 0.000 0.243 71 A C 1.122 178.585 177.584 -0.203 0.000 1.082 71 A CA 0.069 52.014 52.037 -0.153 0.000 0.786 71 A CB 0.130 19.044 19.000 -0.144 0.000 1.029 71 A HN 0.842 nan 8.150 nan 0.000 0.495 72 T N 0.530 114.979 114.554 -0.175 0.000 3.042 72 T HA 0.141 4.492 4.350 0.002 0.000 0.245 72 T C 0.387 174.964 174.700 -0.205 0.000 1.029 72 T CA 0.917 62.861 62.100 -0.260 0.000 1.120 72 T CB 0.020 68.774 68.868 -0.190 0.000 0.917 72 T HN 0.721 nan 8.240 nan 0.000 0.467 73 E N 1.231 121.397 120.200 -0.057 0.000 2.165 73 E HA 0.574 4.926 4.350 0.002 0.000 0.266 73 E C -1.265 175.317 176.600 -0.030 0.000 0.889 73 E CA -0.283 56.140 56.400 0.039 0.000 0.756 73 E CB 1.677 31.436 29.700 0.099 0.000 1.131 73 E HN 0.023 nan 8.360 nan 0.000 0.411 74 S N 3.016 118.694 115.700 -0.037 0.000 2.619 74 S HA 0.494 4.965 4.470 0.002 0.000 0.280 74 S C -1.423 173.118 174.600 -0.098 0.000 1.150 74 S CA -0.926 57.209 58.200 -0.107 0.000 0.978 74 S CB 0.388 63.477 63.200 -0.185 0.000 1.041 74 S HN 0.400 nan 8.310 nan 0.000 0.485 75 K N 2.506 122.841 120.400 -0.109 0.000 2.313 75 K HA 0.813 5.135 4.320 0.002 0.000 0.235 75 K C -1.230 175.265 176.600 -0.174 0.000 1.035 75 K CA -0.621 55.645 56.287 -0.035 0.000 0.868 75 K CB 0.266 32.803 32.500 0.062 0.000 1.232 75 K HN 0.318 nan 8.250 nan 0.000 0.459 76 F N -0.027 119.947 119.950 0.040 0.000 2.440 76 F HA 0.477 5.006 4.527 0.003 0.000 0.328 76 F C -0.425 175.356 175.800 -0.032 0.000 1.070 76 F CA -0.116 57.899 58.000 0.025 0.000 1.011 76 F CB 1.808 40.816 39.000 0.013 0.000 1.226 76 F HN 0.557 nan 8.300 nan 0.000 0.491 77 D N -0.707 119.780 120.400 0.145 0.000 2.552 77 D HA 0.453 5.095 4.640 0.002 0.000 0.239 77 D C -1.152 175.093 176.300 -0.091 0.000 1.139 77 D CA -0.938 53.057 54.000 -0.009 0.000 0.914 77 D CB 1.514 42.359 40.800 0.076 0.000 1.461 77 D HN 0.265 nan 8.370 nan 0.000 0.462 78 R N 1.072 121.344 120.500 -0.379 0.000 2.265 78 R HA 0.374 4.715 4.340 0.002 0.000 0.319 78 R C -0.375 175.760 176.300 -0.275 0.000 1.006 78 R CA -0.719 55.112 56.100 -0.449 0.000 0.880 78 R CB 1.415 31.099 30.300 -1.026 0.000 1.077 78 R HN 0.202 nan 8.270 nan 0.000 0.454 79 K N 3.629 123.950 120.400 -0.132 0.000 2.334 79 K HA 0.167 4.489 4.320 0.002 0.000 0.265 79 K C -0.844 175.724 176.600 -0.053 0.000 1.039 79 K CA -0.477 55.648 56.287 -0.270 0.000 0.920 79 K CB 0.608 33.020 32.500 -0.146 0.000 1.160 79 K HN 0.534 nan 8.250 nan 0.000 0.451 80 N N 4.621 123.301 118.700 -0.032 0.000 2.422 80 N HA 0.165 4.906 4.740 0.002 0.000 0.264 80 N C -1.116 174.548 175.510 0.257 0.000 1.063 80 N CA 0.053 53.133 53.050 0.050 0.000 0.959 80 N CB 0.782 39.296 38.487 0.045 0.000 1.087 80 N HN 0.492 nan 8.380 nan 0.000 0.483 81 Y N -0.560 119.732 120.300 -0.014 0.000 2.573 81 Y HA 0.485 5.037 4.550 0.002 0.000 0.328 81 Y C -1.806 174.072 175.900 -0.036 0.000 1.170 81 Y CA -1.420 56.733 58.100 0.089 0.000 1.078 81 Y CB 0.180 38.772 38.460 0.220 0.000 1.341 81 Y HN 0.125 nan 8.280 nan 0.000 0.459 82 F N 3.380 123.479 119.950 0.248 0.000 2.404 82 F HA 0.669 5.197 4.527 0.003 0.000 0.345 82 F C -0.455 175.542 175.800 0.329 0.000 1.110 82 F CA -0.370 57.733 58.000 0.170 0.000 1.130 82 F CB 1.144 40.215 39.000 0.118 0.000 1.129 82 F HN 0.629 nan 8.300 nan 0.000 0.500 83 Y N 3.968 124.383 120.300 0.192 0.000 2.620 83 Y HA 0.249 4.801 4.550 0.003 0.000 0.331 83 Y C -2.185 173.767 175.900 0.088 0.000 1.173 83 Y CA -1.823 56.379 58.100 0.170 0.000 1.076 83 Y CB 1.904 40.506 38.460 0.236 0.000 1.336 83 Y HN 0.244 nan 8.280 nan 0.000 0.459 84 P HA -0.040 nan 4.420 nan 0.000 0.229 84 P C 0.316 177.582 177.300 -0.056 0.000 1.160 84 P CA 1.667 64.634 63.100 -0.222 0.000 0.777 84 P CB 0.253 31.776 31.700 -0.295 0.000 0.814 85 D N -1.455 119.019 120.400 0.124 0.000 2.349 85 D HA -0.054 4.587 4.640 0.002 0.000 0.215 85 D C 0.437 176.821 176.300 0.139 0.000 1.016 85 D CA 0.162 54.286 54.000 0.207 0.000 0.870 85 D CB -0.867 40.129 40.800 0.327 0.000 0.917 85 D HN 0.005 nan 8.370 nan 0.000 0.524 86 N N 0.818 119.589 118.700 0.117 0.000 2.851 86 N HA 0.202 4.943 4.740 0.002 0.000 0.248 86 N C -1.824 173.590 175.510 -0.160 0.000 1.221 86 N CA -1.960 51.040 53.050 -0.083 0.000 0.847 86 N CB 1.452 39.772 38.487 -0.278 0.000 1.150 86 N HN -0.213 nan 8.380 nan 0.000 0.507 87 P HA -0.215 nan 4.420 nan 0.000 0.214 87 P C 0.558 177.719 177.300 -0.232 0.000 1.163 87 P CA 1.476 64.492 63.100 -0.140 0.000 0.883 87 P CB 0.405 32.049 31.700 -0.094 0.000 0.788 88 K N -0.591 119.590 120.400 -0.364 0.000 2.209 88 K HA 0.034 4.355 4.320 0.002 0.000 0.204 88 K C 1.315 177.590 176.600 -0.543 0.000 1.048 88 K CA 1.133 57.079 56.287 -0.569 0.000 0.940 88 K CB -0.408 31.431 32.500 -1.102 0.000 0.729 88 K HN 0.151 nan 8.250 nan 0.000 0.451 89 A N 0.179 122.688 122.820 -0.517 0.000 3.141 89 A HA -0.201 4.121 4.320 0.002 0.000 0.242 89 A C -0.450 176.832 177.584 -0.503 0.000 1.313 89 A CA 1.322 52.993 52.037 -0.609 0.000 1.060 89 A CB -2.578 15.946 19.000 -0.793 0.000 1.153 89 A HN 0.552 nan 8.150 nan 0.000 0.847 90 Y N -2.594 117.417 120.300 -0.480 0.000 2.480 90 Y HA 0.692 5.244 4.550 0.002 0.000 0.329 90 Y C -0.991 174.713 175.900 -0.325 0.000 1.127 90 Y CA -0.615 57.242 58.100 -0.405 0.000 1.037 90 Y CB 0.528 38.819 38.460 -0.282 0.000 1.320 90 Y HN 0.517 nan 8.280 nan 0.000 0.446 91 Q N 4.681 124.473 119.800 -0.013 0.000 2.325 91 Q HA 0.556 4.897 4.340 0.002 0.000 0.262 91 Q C -1.133 174.982 176.000 0.191 0.000 0.968 91 Q CA -0.735 55.115 55.803 0.078 0.000 0.877 91 Q CB 1.091 29.929 28.738 0.166 0.000 1.253 91 Q HN 0.878 nan 8.270 nan 0.000 0.448 92 I N 3.262 123.950 120.570 0.197 0.000 2.505 92 I HA 0.067 4.239 4.170 0.002 0.000 0.287 92 I C 0.414 176.734 176.117 0.340 0.000 1.104 92 I CA 0.281 61.650 61.300 0.115 0.000 1.387 92 I CB 0.731 38.510 38.000 -0.368 0.000 1.404 92 I HN 0.620 nan 8.210 nan 0.000 0.528 93 S N 5.480 121.377 115.700 0.328 0.000 3.331 93 S HA 0.536 5.007 4.470 0.002 0.000 0.316 93 S C -1.173 173.606 174.600 0.298 0.000 1.104 93 S CA -0.567 57.871 58.200 0.396 0.000 0.977 93 S CB 1.743 65.138 63.200 0.325 0.000 1.370 93 S HN 0.652 nan 8.310 nan 0.000 0.731 94 Q N -0.015 119.823 119.800 0.064 0.000 2.331 94 Q HA 0.452 4.793 4.340 0.002 0.000 0.272 94 Q C -1.093 174.756 176.000 -0.251 0.000 1.062 94 Q CA -0.498 55.242 55.803 -0.105 0.000 0.806 94 Q CB 2.086 30.730 28.738 -0.157 0.000 1.312 94 Q HN 0.632 nan 8.270 nan 0.000 0.431 95 F N 0.892 120.640 119.950 -0.336 0.000 2.515 95 F HA 0.253 4.782 4.527 0.003 0.000 0.267 95 F C -0.096 175.520 175.800 -0.308 0.000 0.923 95 F CA 0.551 58.269 58.000 -0.470 0.000 1.107 95 F CB 0.636 39.320 39.000 -0.527 0.000 1.175 95 F HN 0.473 nan 8.300 nan 0.000 0.742 96 D N 1.316 121.587 120.400 -0.214 0.000 2.294 96 D HA 0.228 4.869 4.640 0.002 0.000 0.250 96 D C -0.383 175.819 176.300 -0.163 0.000 1.058 96 D CA 0.078 53.926 54.000 -0.253 0.000 0.950 96 D CB 0.839 41.582 40.800 -0.095 0.000 1.158 96 D HN 0.294 nan 8.370 nan 0.000 0.453 97 Q N -1.628 118.081 119.800 -0.151 0.000 2.463 97 Q HA -0.132 4.209 4.340 0.002 0.000 0.299 97 Q C -2.259 173.653 176.000 -0.148 0.000 1.353 97 Q CA 0.083 55.811 55.803 -0.126 0.000 0.828 97 Q CB -1.647 27.035 28.738 -0.094 0.000 1.157 97 Q HN 0.360 nan 8.270 nan 0.000 0.436 98 P HA 0.001 nan 4.420 nan 0.000 0.271 98 P C 0.778 178.014 177.300 -0.107 0.000 1.218 98 P CA -0.087 62.951 63.100 -0.104 0.000 0.780 98 P CB 0.741 32.414 31.700 -0.044 0.000 0.901 99 I N 0.725 121.229 120.570 -0.109 0.000 2.315 99 I HA -0.132 4.040 4.170 0.002 0.000 0.251 99 I C 0.863 176.914 176.117 -0.111 0.000 1.125 99 I CA 1.575 62.798 61.300 -0.129 0.000 1.392 99 I CB -0.314 37.615 38.000 -0.117 0.000 1.065 99 I HN 0.456 nan 8.210 nan 0.000 0.424 100 G N 0.515 109.268 108.800 -0.079 0.000 2.662 100 G HA2 0.585 4.547 3.960 0.002 0.000 0.302 100 G HA3 0.585 4.547 3.960 0.002 0.000 0.302 100 G C -1.428 173.434 174.900 -0.064 0.000 1.389 100 G CA -0.400 44.654 45.100 -0.077 0.000 0.998 100 G HN 0.228 nan 8.290 nan 0.000 0.502 101 E N 0.917 121.078 120.200 -0.065 0.000 2.393 101 E HA 0.305 4.656 4.350 0.002 0.000 0.273 101 E C -0.696 175.881 176.600 -0.038 0.000 0.918 101 E CA -1.111 55.257 56.400 -0.053 0.000 0.773 101 E CB 1.879 31.542 29.700 -0.061 0.000 1.275 101 E HN 0.525 nan 8.360 nan 0.000 0.451 102 N N 0.848 119.534 118.700 -0.023 0.000 2.584 102 N HA -0.181 4.560 4.740 0.002 0.000 0.291 102 N C -0.527 175.000 175.510 0.029 0.000 1.203 102 N CA 1.198 54.252 53.050 0.007 0.000 0.735 102 N CB -0.751 37.740 38.487 0.006 0.000 0.936 102 N HN 0.708 nan 8.380 nan 0.000 0.549 103 G N -0.254 108.561 108.800 0.025 0.000 3.222 103 G HA2 0.842 4.803 3.960 0.002 0.000 0.263 103 G HA3 0.842 4.803 3.960 0.002 0.000 0.263 103 G C -0.879 174.064 174.900 0.072 0.000 1.312 103 G CA -0.383 44.699 45.100 -0.031 0.000 0.934 103 G HN 0.493 nan 8.290 nan 0.000 0.577 104 Y N -2.244 118.050 120.300 -0.010 0.000 2.925 104 Y HA 0.705 5.256 4.550 0.002 0.000 0.349 104 Y C -1.237 174.661 175.900 -0.002 0.000 1.342 104 Y CA -1.715 56.390 58.100 0.008 0.000 1.093 104 Y CB 0.848 39.308 38.460 -0.000 0.000 1.571 104 Y HN 0.961 nan 8.280 nan 0.000 0.438 105 I N -0.939 119.768 120.570 0.229 0.000 2.787 105 I HA 0.539 4.711 4.170 0.002 0.000 0.294 105 I C -1.898 174.339 176.117 0.200 0.000 1.365 105 I CA -0.976 60.393 61.300 0.115 0.000 1.029 105 I CB 2.613 40.597 38.000 -0.025 0.000 1.313 105 I HN 0.536 nan 8.210 nan 0.000 0.431 106 D N 6.222 126.711 120.400 0.149 0.000 2.210 106 D HA 0.686 5.327 4.640 0.002 0.000 0.249 106 D C -0.332 176.007 176.300 0.066 0.000 1.078 106 D CA 0.105 54.167 54.000 0.103 0.000 0.875 106 D CB 2.623 43.471 40.800 0.080 0.000 1.175 106 D HN 0.695 nan 8.370 nan 0.000 0.440 107 I N -2.215 118.393 120.570 0.063 0.000 2.969 107 I HA 0.567 4.738 4.170 0.002 0.000 0.307 107 I C -0.872 175.266 176.117 0.035 0.000 1.149 107 I CA -1.035 60.301 61.300 0.060 0.000 1.008 107 I CB 2.530 40.578 38.000 0.079 0.000 1.232 107 I HN -0.116 nan 8.210 nan 0.000 0.435 108 E N 3.545 123.755 120.200 0.017 0.000 2.114 108 E HA 0.560 4.911 4.350 0.002 0.000 0.266 108 E C -0.980 175.604 176.600 -0.028 0.000 0.896 108 E CA -0.421 55.967 56.400 -0.021 0.000 0.750 108 E CB 1.816 31.475 29.700 -0.068 0.000 1.121 108 E HN 0.572 nan 8.360 nan 0.000 0.413 109 V N 0.495 120.400 119.914 -0.015 0.000 2.881 109 V HA 0.399 4.520 4.120 0.002 0.000 0.316 109 V C -0.167 175.914 176.094 -0.023 0.000 1.070 109 V CA -1.405 60.887 62.300 -0.014 0.000 0.976 109 V CB 1.713 33.537 31.823 0.001 0.000 1.038 109 V HN 0.638 nan 8.190 nan 0.000 0.446 110 D N 1.207 121.592 120.400 -0.025 0.000 2.422 110 D HA 0.405 5.047 4.640 0.002 0.000 0.283 110 D C 0.495 176.784 176.300 -0.018 0.000 1.428 110 D CA 1.207 55.193 54.000 -0.024 0.000 1.117 110 D CB 0.105 40.892 40.800 -0.023 0.000 1.120 110 D HN 1.166 nan 8.370 nan 0.000 0.543 111 G N 1.184 109.973 108.800 -0.018 0.000 2.566 111 G HA2 0.179 4.141 3.960 0.002 0.000 0.138 111 G HA3 0.179 4.141 3.960 0.002 0.000 0.138 111 G C -1.186 173.704 174.900 -0.016 0.000 1.133 111 G CA -0.548 44.543 45.100 -0.015 0.000 1.037 111 G HN 0.428 nan 8.290 nan 0.000 0.491 112 E N -1.108 119.083 120.200 -0.015 0.000 2.504 112 E HA 0.589 4.941 4.350 0.002 0.000 0.235 112 E C -0.313 176.280 176.600 -0.013 0.000 0.827 112 E CA -0.463 55.928 56.400 -0.015 0.000 0.903 112 E CB 1.448 31.140 29.700 -0.013 0.000 1.622 112 E HN 0.412 nan 8.360 nan 0.000 0.392 113 T N 1.603 116.150 114.554 -0.011 0.000 2.946 113 T HA 0.055 4.406 4.350 0.002 0.000 0.312 113 T C -0.091 174.605 174.700 -0.008 0.000 1.066 113 T CA 0.745 62.842 62.100 -0.006 0.000 1.138 113 T CB 0.216 69.081 68.868 -0.006 0.000 1.014 113 T HN 0.226 nan 8.240 nan 0.000 0.544 114 K N 2.090 122.491 120.400 0.001 0.000 2.565 114 K HA 0.333 4.654 4.320 0.002 0.000 0.249 114 K C -0.714 175.894 176.600 0.013 0.000 0.958 114 K CA -0.776 55.511 56.287 -0.000 0.000 0.806 114 K CB 1.354 33.856 32.500 0.004 0.000 1.194 114 K HN 0.523 nan 8.250 nan 0.000 0.434 115 R N 6.191 126.685 120.500 -0.010 0.000 2.220 115 R HA 0.274 4.615 4.340 0.002 0.000 0.340 115 R C -0.671 175.644 176.300 0.025 0.000 1.076 115 R CA -0.244 55.854 56.100 -0.003 0.000 0.920 115 R CB 0.232 30.459 30.300 -0.121 0.000 1.062 115 R HN 0.547 nan 8.270 nan 0.000 0.469 116 I N 4.031 124.656 120.570 0.092 0.000 2.331 116 I HA 0.269 4.441 4.170 0.002 0.000 0.292 116 I C 0.999 177.198 176.117 0.137 0.000 0.998 116 I CA -0.632 60.716 61.300 0.080 0.000 1.267 116 I CB 1.781 39.828 38.000 0.079 0.000 1.386 116 I HN 0.717 nan 8.210 nan 0.000 0.476 117 G N 6.896 115.742 108.800 0.076 0.000 2.467 117 G HA2 0.569 4.531 3.960 0.002 0.000 0.257 117 G HA3 0.569 4.531 3.960 0.002 0.000 0.257 117 G C -0.467 174.474 174.900 0.069 0.000 1.227 117 G CA -0.415 44.746 45.100 0.101 0.000 0.835 117 G HN 0.552 nan 8.290 nan 0.000 0.556 118 I N 1.835 122.455 120.570 0.082 0.000 2.411 118 I HA 0.133 4.304 4.170 0.002 0.000 0.284 118 I C 1.553 177.678 176.117 0.013 0.000 1.012 118 I CA -0.509 60.822 61.300 0.050 0.000 1.119 118 I CB 2.061 40.096 38.000 0.057 0.000 1.261 118 I HN 0.687 nan 8.210 nan 0.000 0.448 119 T N 5.347 119.896 114.554 -0.008 0.000 2.867 119 T HA 0.005 4.356 4.350 0.002 0.000 0.268 119 T C 0.769 175.451 174.700 -0.030 0.000 1.057 119 T CA 0.898 62.985 62.100 -0.022 0.000 1.136 119 T CB 0.167 69.014 68.868 -0.034 0.000 0.874 119 T HN 0.745 nan 8.240 nan 0.000 0.466 120 R N -0.945 119.539 120.500 -0.027 0.000 2.728 120 R HA 0.680 5.022 4.340 0.002 0.000 0.274 120 R C -2.189 174.092 176.300 -0.032 0.000 1.030 120 R CA -1.173 54.913 56.100 -0.023 0.000 0.876 120 R CB 0.952 31.251 30.300 -0.001 0.000 1.259 120 R HN 0.240 nan 8.270 nan 0.000 0.468 121 L N 2.198 123.407 121.223 -0.025 0.000 2.528 121 L HA 0.527 4.869 4.340 0.002 0.000 0.267 121 L C -1.452 175.421 176.870 0.004 0.000 0.961 121 L CA -0.503 54.300 54.840 -0.062 0.000 0.866 121 L CB 1.827 43.848 42.059 -0.063 0.000 1.248 121 L HN 0.950 nan 8.230 nan 0.000 0.404 122 H N 3.423 122.477 119.070 -0.027 0.000 2.821 122 H HA 0.505 5.063 4.556 0.002 0.000 0.373 122 H C -1.496 173.871 175.328 0.065 0.000 1.165 122 H CA -1.294 54.749 56.048 -0.008 0.000 1.154 122 H CB 1.852 31.606 29.762 -0.014 0.000 1.765 122 H HN 0.539 nan 8.280 nan 0.000 0.549 123 M N 2.197 121.952 119.600 0.259 0.000 2.180 123 M HA 0.268 4.750 4.480 0.002 0.000 0.358 123 M C -0.258 176.320 176.300 0.463 0.000 1.233 123 M CA 0.430 55.916 55.300 0.311 0.000 1.114 123 M CB 1.123 33.953 32.600 0.383 0.000 1.594 123 M HN 0.636 nan 8.290 nan 0.000 0.467 124 E N 1.178 121.595 120.200 0.361 0.000 2.442 124 E HA 0.449 4.801 4.350 0.002 0.000 0.261 124 E C -1.343 175.405 176.600 0.247 0.000 0.935 124 E CA -0.963 55.671 56.400 0.391 0.000 0.856 124 E CB 2.139 32.057 29.700 0.363 0.000 1.571 124 E HN 0.682 nan 8.360 nan 0.000 0.431 125 E N 0.843 121.194 120.200 0.251 0.000 2.266 125 E HA 0.366 4.717 4.350 0.002 0.000 0.268 125 E C -1.242 175.421 176.600 0.106 0.000 0.879 125 E CA -0.801 55.680 56.400 0.135 0.000 0.762 125 E CB 1.954 31.791 29.700 0.229 0.000 1.199 125 E HN 0.234 nan 8.360 nan 0.000 0.422 126 D N 1.243 121.674 120.400 0.052 0.000 2.358 126 D HA 0.407 5.048 4.640 0.002 0.000 0.244 126 D C -0.672 175.644 176.300 0.027 0.000 1.163 126 D CA -0.107 53.911 54.000 0.031 0.000 0.945 126 D CB 1.531 42.344 40.800 0.022 0.000 1.152 126 D HN 0.596 nan 8.370 nan 0.000 0.451 127 A N 0.959 123.794 122.820 0.025 0.000 2.248 127 A HA 0.700 5.022 4.320 0.002 0.000 0.316 127 A C 0.659 178.251 177.584 0.013 0.000 1.101 127 A CA -0.063 51.996 52.037 0.037 0.000 0.875 127 A CB 0.498 19.549 19.000 0.085 0.000 1.207 127 A HN 0.529 nan 8.150 nan 0.000 0.504 128 G N -0.720 108.090 108.800 0.017 0.000 2.588 128 G HA2 0.470 4.431 3.960 0.002 0.000 0.278 128 G HA3 0.470 4.431 3.960 0.002 0.000 0.278 128 G C -0.204 174.710 174.900 0.024 0.000 1.307 128 G CA -0.374 44.716 45.100 -0.018 0.000 1.016 128 G HN 0.802 nan 8.290 nan 0.000 0.503 129 K N -1.028 119.374 120.400 0.003 0.000 2.207 129 K HA 0.522 4.843 4.320 0.002 0.000 0.255 129 K C -0.760 175.874 176.600 0.056 0.000 0.941 129 K CA -0.431 55.877 56.287 0.035 0.000 0.825 129 K CB 1.627 34.136 32.500 0.016 0.000 1.119 129 K HN 0.339 nan 8.250 nan 0.000 0.430 130 S N 2.356 118.112 115.700 0.094 0.000 2.622 130 S HA 0.246 4.718 4.470 0.002 0.000 0.283 130 S C -1.093 173.562 174.600 0.091 0.000 1.197 130 S CA -0.609 57.668 58.200 0.128 0.000 1.146 130 S CB 0.551 63.888 63.200 0.228 0.000 1.007 130 S HN 0.635 nan 8.310 nan 0.000 0.478 131 T N 5.572 120.160 114.554 0.055 0.000 2.779 131 T HA 0.206 4.558 4.350 0.002 0.000 0.296 131 T C -0.394 174.383 174.700 0.128 0.000 0.938 131 T CA -0.098 62.000 62.100 -0.003 0.000 1.119 131 T CB -0.073 68.797 68.868 0.003 0.000 0.891 131 T HN 0.522 nan 8.240 nan 0.000 0.526 132 H N 3.606 122.658 119.070 -0.029 0.000 2.934 132 H HA 0.349 4.906 4.556 0.002 0.000 0.273 132 H C 0.361 175.608 175.328 -0.134 0.000 1.121 132 H CA -0.280 55.725 56.048 -0.071 0.000 1.451 132 H CB 0.162 29.894 29.762 -0.050 0.000 1.469 132 H HN 0.244 nan 8.280 nan 0.000 0.476 133 K N 1.995 122.319 120.400 -0.126 0.000 2.324 133 K HA 0.428 4.750 4.320 0.002 0.000 0.253 133 K C 0.936 177.037 176.600 -0.832 0.000 0.932 133 K CA -0.164 55.931 56.287 -0.321 0.000 0.799 133 K CB 3.017 35.391 32.500 -0.211 0.000 1.154 133 K HN 0.841 nan 8.250 nan 0.000 0.425 134 G N 2.610 111.032 108.800 -0.631 0.000 2.574 134 G HA2 -0.305 3.656 3.960 0.002 0.000 0.295 134 G HA3 -0.305 3.656 3.960 0.002 0.000 0.295 134 G C 0.303 174.911 174.900 -0.487 0.000 1.300 134 G CA -0.013 44.705 45.100 -0.637 0.000 0.944 134 G HN 0.620 nan 8.290 nan 0.000 0.551 135 E N 0.776 120.856 120.200 -0.199 0.000 2.403 135 E HA 0.227 4.578 4.350 0.002 0.000 0.187 135 E C 0.483 177.141 176.600 0.096 0.000 1.073 135 E CA 0.625 57.025 56.400 0.000 0.000 0.888 135 E CB -0.230 29.531 29.700 0.101 0.000 1.035 135 E HN 0.497 nan 8.360 nan 0.000 0.471 136 Y N -2.709 117.583 120.300 -0.013 0.000 2.805 136 Y HA 0.744 5.296 4.550 0.002 0.000 0.321 136 Y C 0.210 176.102 175.900 -0.014 0.000 1.203 136 Y CA -1.969 56.119 58.100 -0.019 0.000 1.165 136 Y CB 0.540 38.994 38.460 -0.010 0.000 1.371 136 Y HN -0.375 nan 8.280 nan 0.000 0.564 137 S N 0.918 116.706 115.700 0.147 0.000 2.548 137 S HA 0.598 5.069 4.470 0.002 0.000 0.276 137 S C -1.622 173.053 174.600 0.125 0.000 1.129 137 S CA -0.735 57.514 58.200 0.082 0.000 0.931 137 S CB 1.169 64.376 63.200 0.012 0.000 1.068 137 S HN 0.453 nan 8.310 nan 0.000 0.480 138 L N 2.997 124.292 121.223 0.119 0.000 2.322 138 L HA 0.671 5.012 4.340 0.002 0.000 0.279 138 L C -0.537 176.374 176.870 0.067 0.000 1.036 138 L CA -0.587 54.312 54.840 0.099 0.000 0.807 138 L CB 1.409 43.525 42.059 0.095 0.000 1.226 138 L HN 0.396 nan 8.230 nan 0.000 0.433 139 V N 2.080 122.019 119.914 0.042 0.000 2.444 139 V HA 0.373 4.494 4.120 0.002 0.000 0.294 139 V C -0.584 175.514 176.094 0.007 0.000 1.022 139 V CA -0.724 61.589 62.300 0.022 0.000 0.850 139 V CB 2.283 34.108 31.823 0.003 0.000 0.992 139 V HN 0.645 nan 8.190 nan 0.000 0.426 140 D N 4.211 124.608 120.400 -0.005 0.000 2.408 140 D HA 0.353 4.994 4.640 0.002 0.000 0.243 140 D C -0.074 176.180 176.300 -0.076 0.000 1.075 140 D CA -0.453 53.525 54.000 -0.037 0.000 0.832 140 D CB 2.093 42.872 40.800 -0.036 0.000 1.162 140 D HN 0.238 nan 8.370 nan 0.000 0.515 141 L N 4.163 125.332 121.223 -0.089 0.000 2.685 141 L HA 0.150 4.492 4.340 0.002 0.000 0.233 141 L C 1.588 178.338 176.870 -0.201 0.000 1.173 141 L CA 0.075 54.848 54.840 -0.112 0.000 0.961 141 L CB -1.166 40.851 42.059 -0.070 0.000 1.217 141 L HN 0.334 nan 8.230 nan 0.000 0.478 142 N N 0.723 119.240 118.700 -0.305 0.000 2.069 142 N HA -0.218 4.523 4.740 0.002 0.000 0.191 142 N C 1.915 176.976 175.510 -0.750 0.000 1.031 142 N CA 1.207 53.933 53.050 -0.540 0.000 0.852 142 N CB -0.076 37.956 38.487 -0.759 0.000 1.018 142 N HN 0.316 nan 8.380 nan 0.000 0.423 143 R N 0.672 120.726 120.500 -0.744 0.000 2.240 143 R HA 0.027 4.368 4.340 0.002 0.000 0.203 143 R C 0.432 176.621 176.300 -0.185 0.000 1.011 143 R CA 0.049 55.864 56.100 -0.475 0.000 1.007 143 R CB 0.072 30.218 30.300 -0.258 0.000 0.911 143 R HN 0.123 nan 8.270 nan 0.000 0.468 144 Q N 0.671 120.377 119.800 -0.157 0.000 2.304 144 Q HA -0.040 4.302 4.340 0.002 0.000 0.301 144 Q C 0.473 176.439 176.000 -0.056 0.000 1.063 144 Q CA 1.796 57.553 55.803 -0.076 0.000 0.947 144 Q CB 0.702 29.399 28.738 -0.069 0.000 1.201 144 Q HN 0.562 nan 8.270 nan 0.000 0.389 145 G N 3.131 111.921 108.800 -0.016 0.000 2.176 145 G HA2 -0.246 3.716 3.960 0.002 0.000 0.253 145 G HA3 -0.246 3.716 3.960 0.002 0.000 0.253 145 G C 0.203 175.082 174.900 -0.036 0.000 0.979 145 G CA 0.362 45.459 45.100 -0.004 0.000 0.641 145 G HN 0.675 nan 8.290 nan 0.000 0.530 146 T N 4.538 119.081 114.554 -0.019 0.000 2.853 146 T HA 0.440 4.792 4.350 0.002 0.000 0.298 146 T C -1.789 172.900 174.700 -0.017 0.000 0.978 146 T CA 0.039 62.136 62.100 -0.004 0.000 1.152 146 T CB 1.498 70.394 68.868 0.048 0.000 0.914 146 T HN 0.279 nan 8.240 nan 0.000 0.539 147 P HA 0.150 nan 4.420 nan 0.000 0.262 147 P C -0.718 176.602 177.300 0.034 0.000 1.199 147 P CA 0.126 63.192 63.100 -0.056 0.000 0.763 147 P CB 0.503 32.146 31.700 -0.095 0.000 0.790 148 L N 4.315 125.578 121.223 0.066 0.000 2.279 148 L HA 0.669 5.010 4.340 0.002 0.000 0.262 148 L C 0.556 177.499 176.870 0.123 0.000 1.019 148 L CA -1.365 53.543 54.840 0.113 0.000 0.823 148 L CB 1.922 44.068 42.059 0.145 0.000 1.358 148 L HN 0.339 nan 8.230 nan 0.000 0.432 149 I N -1.748 118.884 120.570 0.103 0.000 2.607 149 I HA 0.526 4.698 4.170 0.002 0.000 0.290 149 I C -1.120 174.947 176.117 -0.083 0.000 1.129 149 I CA -0.563 60.752 61.300 0.025 0.000 1.042 149 I CB 2.301 40.316 38.000 0.025 0.000 1.242 149 I HN 0.579 nan 8.210 nan 0.000 0.421 150 E N 6.199 126.205 120.200 -0.324 0.000 2.156 150 E HA 0.616 4.968 4.350 0.002 0.000 0.279 150 E C -1.364 174.975 176.600 -0.436 0.000 0.965 150 E CA -0.792 55.272 56.400 -0.560 0.000 0.789 150 E CB 1.808 30.975 29.700 -0.888 0.000 1.098 150 E HN 0.649 nan 8.360 nan 0.000 0.397 151 I N 4.736 125.124 120.570 -0.303 0.000 2.382 151 I HA 0.277 4.448 4.170 0.002 0.000 0.286 151 I C -0.874 175.176 176.117 -0.112 0.000 1.002 151 I CA -0.981 60.224 61.300 -0.158 0.000 1.135 151 I CB 1.700 39.647 38.000 -0.089 0.000 1.288 151 I HN 0.224 nan 8.210 nan 0.000 0.448 152 V N 4.914 124.783 119.914 -0.074 0.000 2.384 152 V HA 0.343 4.464 4.120 0.002 0.000 0.287 152 V C 0.421 176.496 176.094 -0.031 0.000 1.020 152 V CA -0.631 61.639 62.300 -0.050 0.000 0.850 152 V CB 1.653 33.453 31.823 -0.039 0.000 0.987 152 V HN 0.880 nan 8.190 nan 0.000 0.436 153 S N 2.872 118.535 115.700 -0.060 0.000 2.603 153 S HA 0.459 4.930 4.470 0.002 0.000 0.268 153 S C -0.182 174.350 174.600 -0.113 0.000 1.317 153 S CA -0.468 57.659 58.200 -0.121 0.000 1.012 153 S CB 1.428 64.377 63.200 -0.419 0.000 0.926 153 S HN 0.756 nan 8.310 nan 0.000 0.539 154 E N 1.470 121.614 120.200 -0.094 0.000 2.392 154 E HA 0.261 4.613 4.350 0.002 0.000 0.259 154 E C -2.031 174.507 176.600 -0.104 0.000 1.108 154 E CA -2.167 54.190 56.400 -0.072 0.000 0.916 154 E CB 0.422 30.098 29.700 -0.041 0.000 0.989 154 E HN 0.505 nan 8.360 nan 0.000 0.432 155 P HA 0.064 nan 4.420 nan 0.000 0.237 155 P C -0.820 176.437 177.300 -0.070 0.000 1.723 155 P CA 0.137 63.185 63.100 -0.086 0.000 0.882 155 P CB 0.181 31.840 31.700 -0.069 0.000 1.810 156 D N -0.230 120.116 120.400 -0.089 0.000 2.348 156 D HA 0.067 4.708 4.640 0.002 0.000 0.211 156 D C 1.153 177.403 176.300 -0.083 0.000 0.998 156 D CA 0.195 54.154 54.000 -0.068 0.000 0.873 156 D CB 0.038 40.804 40.800 -0.057 0.000 0.925 156 D HN 0.319 nan 8.370 nan 0.000 0.524 157 I N 1.038 121.529 120.570 -0.131 0.000 2.813 157 I HA -0.034 4.138 4.170 0.002 0.000 0.287 157 I C 1.505 177.574 176.117 -0.079 0.000 1.196 157 I CA 0.392 61.619 61.300 -0.122 0.000 1.421 157 I CB 0.734 38.628 38.000 -0.176 0.000 1.365 157 I HN -0.281 nan 8.210 nan 0.000 0.591 158 R N 3.011 123.474 120.500 -0.062 0.000 2.549 158 R HA 0.254 4.595 4.340 0.002 0.000 0.361 158 R C -0.834 175.426 176.300 -0.066 0.000 0.969 158 R CA -0.019 56.045 56.100 -0.060 0.000 1.158 158 R CB 0.344 30.619 30.300 -0.041 0.000 1.456 158 R HN 0.789 nan 8.270 nan 0.000 0.540 159 S N -1.427 114.241 115.700 -0.053 0.000 2.580 159 S HA 0.280 4.751 4.470 0.002 0.000 0.281 159 S C -2.608 171.979 174.600 -0.021 0.000 1.129 159 S CA -0.925 57.248 58.200 -0.044 0.000 0.862 159 S CB 2.457 65.638 63.200 -0.032 0.000 1.090 159 S HN -0.215 nan 8.310 nan 0.000 0.451 160 P HA -0.101 nan 4.420 nan 0.000 0.222 160 P C 0.880 178.206 177.300 0.043 0.000 1.142 160 P CA 0.994 64.101 63.100 0.012 0.000 0.788 160 P CB 0.131 31.840 31.700 0.015 0.000 0.767 161 K N 0.335 120.752 120.400 0.030 0.000 2.166 161 K HA 0.001 4.323 4.320 0.002 0.000 0.201 161 K C 2.004 178.648 176.600 0.074 0.000 1.052 161 K CA 0.819 57.131 56.287 0.043 0.000 0.969 161 K CB -0.173 32.327 32.500 -0.001 0.000 0.761 161 K HN 0.228 nan 8.250 nan 0.000 0.459 162 E N 0.390 120.615 120.200 0.041 0.000 2.204 162 E HA -0.111 4.241 4.350 0.002 0.000 0.194 162 E C 1.804 178.446 176.600 0.070 0.000 0.989 162 E CA 0.847 57.274 56.400 0.046 0.000 0.824 162 E CB 0.032 29.736 29.700 0.007 0.000 0.756 162 E HN 0.229 nan 8.360 nan 0.000 0.477 163 A N 0.778 123.629 122.820 0.052 0.000 1.898 163 A HA -0.207 4.114 4.320 0.002 0.000 0.216 163 A C 2.005 179.630 177.584 0.068 0.000 1.181 163 A CA 1.215 53.278 52.037 0.043 0.000 0.620 163 A CB -0.678 18.329 19.000 0.011 0.000 0.819 163 A HN 0.373 nan 8.150 nan 0.000 0.442 164 Y N 0.719 120.998 120.300 -0.035 0.000 2.114 164 Y HA -0.097 4.454 4.550 0.002 0.000 0.284 164 Y C 2.697 178.531 175.900 -0.109 0.000 1.143 164 Y CA 1.329 59.380 58.100 -0.081 0.000 1.135 164 Y CB -0.739 37.712 38.460 -0.014 0.000 0.980 164 Y HN 0.302 nan 8.280 nan 0.000 0.499 165 A N -0.348 122.644 122.820 0.287 0.000 1.917 165 A HA -0.299 4.022 4.320 0.002 0.000 0.219 165 A C 2.181 179.784 177.584 0.033 0.000 1.182 165 A CA 2.004 54.154 52.037 0.188 0.000 0.633 165 A CB -1.697 17.387 19.000 0.140 0.000 0.819 165 A HN 0.739 nan 8.150 nan 0.000 0.448 166 Y N 0.135 120.375 120.300 -0.099 0.000 2.070 166 Y HA -0.202 4.349 4.550 0.002 0.000 0.280 166 Y C 2.005 177.743 175.900 -0.270 0.000 1.148 166 Y CA 1.852 59.865 58.100 -0.145 0.000 1.125 166 Y CB -0.446 37.939 38.460 -0.124 0.000 0.975 166 Y HN 0.192 nan 8.280 nan 0.000 0.492 167 L N 1.033 121.980 121.223 -0.461 0.000 2.081 167 L HA -0.239 4.102 4.340 0.002 0.000 0.212 167 L C 2.496 178.800 176.870 -0.943 0.000 1.080 167 L CA 2.030 56.333 54.840 -0.894 0.000 0.754 167 L CB -1.493 39.699 42.059 -1.445 0.000 0.893 167 L HN 0.444 nan 8.230 nan 0.000 0.433 168 E N -0.803 118.968 120.200 -0.715 0.000 2.047 168 E HA -0.221 4.131 4.350 0.002 0.000 0.191 168 E C 2.208 178.722 176.600 -0.144 0.000 0.987 168 E CA 0.825 57.079 56.400 -0.242 0.000 0.799 168 E CB 0.157 29.840 29.700 -0.028 0.000 0.752 168 E HN 0.152 nan 8.360 nan 0.000 0.449 169 K N 0.875 121.161 120.400 -0.190 0.000 2.025 169 K HA -0.148 4.174 4.320 0.002 0.000 0.207 169 K C 2.296 178.743 176.600 -0.255 0.000 1.049 169 K CA 0.653 56.827 56.287 -0.187 0.000 0.933 169 K CB -0.611 31.799 32.500 -0.149 0.000 0.714 169 K HN 0.158 nan 8.250 nan 0.000 0.438 170 L N 1.944 122.932 121.223 -0.391 0.000 1.970 170 L HA -0.181 4.161 4.340 0.002 0.000 0.212 170 L C 2.540 179.281 176.870 -0.215 0.000 1.071 170 L CA 1.835 56.439 54.840 -0.393 0.000 0.751 170 L CB -0.754 40.920 42.059 -0.642 0.000 0.889 170 L HN 0.121 nan 8.230 nan 0.000 0.432 171 R N -0.478 119.938 120.500 -0.140 0.000 2.096 171 R HA -0.188 4.154 4.340 0.002 0.000 0.240 171 R C 2.486 178.787 176.300 0.001 0.000 1.139 171 R CA 1.890 58.004 56.100 0.023 0.000 0.952 171 R CB -1.074 29.389 30.300 0.272 0.000 0.854 171 R HN 0.601 nan 8.270 nan 0.000 0.436 172 S N 0.210 115.892 115.700 -0.031 0.000 2.353 172 S HA -0.104 4.367 4.470 0.002 0.000 0.222 172 S C 2.185 176.740 174.600 -0.075 0.000 1.035 172 S CA 1.515 59.695 58.200 -0.033 0.000 1.025 172 S CB -0.206 62.920 63.200 -0.122 0.000 0.902 172 S HN 0.382 nan 8.310 nan 0.000 0.440 173 I N 0.550 121.009 120.570 -0.185 0.000 2.179 173 I HA -0.164 4.008 4.170 0.002 0.000 0.242 173 I C 2.192 178.254 176.117 -0.090 0.000 1.088 173 I CA 1.068 62.237 61.300 -0.217 0.000 1.357 173 I CB -0.424 37.438 38.000 -0.230 0.000 1.051 173 I HN 0.306 nan 8.210 nan 0.000 0.409 174 I N 0.484 121.008 120.570 -0.077 0.000 2.208 174 I HA -0.311 3.860 4.170 0.002 0.000 0.245 174 I C 2.627 178.735 176.117 -0.016 0.000 1.097 174 I CA 1.459 62.728 61.300 -0.052 0.000 1.363 174 I CB -0.692 37.279 38.000 -0.048 0.000 1.051 174 I HN 0.286 nan 8.210 nan 0.000 0.413 175 Q N -0.280 119.537 119.800 0.028 0.000 2.152 175 Q HA -0.260 4.081 4.340 0.002 0.000 0.206 175 Q C 2.275 178.316 176.000 0.068 0.000 0.985 175 Q CA 1.934 57.764 55.803 0.046 0.000 0.863 175 Q CB -0.312 28.474 28.738 0.080 0.000 0.904 175 Q HN 0.512 nan 8.270 nan 0.000 0.422 176 Y N 0.294 120.534 120.300 -0.101 0.000 2.352 176 Y HA -0.128 4.424 4.550 0.002 0.000 0.292 176 Y C 2.565 178.390 175.900 -0.126 0.000 1.136 176 Y CA 1.718 59.759 58.100 -0.100 0.000 1.227 176 Y CB -0.491 37.913 38.460 -0.094 0.000 0.991 176 Y HN 0.305 nan 8.280 nan 0.000 0.545 177 T N -3.484 111.071 114.554 0.002 0.000 3.118 177 T HA 0.130 4.482 4.350 0.002 0.000 0.260 177 T C 1.687 176.227 174.700 -0.267 0.000 1.139 177 T CA 0.561 62.589 62.100 -0.121 0.000 1.085 177 T CB -0.730 68.053 68.868 -0.140 0.000 0.934 177 T HN 0.466 nan 8.240 nan 0.000 0.518 178 G N 0.957 109.615 108.800 -0.237 0.000 2.323 178 G HA2 -0.224 3.738 3.960 0.002 0.000 0.292 178 G HA3 -0.224 3.738 3.960 0.002 0.000 0.292 178 G C 0.600 175.128 174.900 -0.620 0.000 1.040 178 G CA 0.549 45.454 45.100 -0.325 0.000 0.942 178 G HN 1.494 nan 8.290 nan 0.000 0.506 179 V N -3.957 115.646 119.914 -0.518 0.000 3.477 179 V HA 0.773 4.895 4.120 0.002 0.000 0.297 179 V C 0.543 176.597 176.094 -0.066 0.000 1.433 179 V CA 0.957 62.904 62.300 -0.589 0.000 1.052 179 V CB 0.857 32.484 31.823 -0.327 0.000 0.895 179 V HN 1.486 nan 8.190 nan 0.000 0.438 180 S N -0.328 115.334 115.700 -0.063 0.000 2.556 180 S HA 0.357 4.828 4.470 0.002 0.000 0.280 180 S C -0.549 174.051 174.600 0.001 0.000 1.141 180 S CA -0.153 58.062 58.200 0.025 0.000 0.883 180 S CB 1.795 65.023 63.200 0.047 0.000 1.103 180 S HN 0.247 nan 8.310 nan 0.000 0.453 181 D N 1.882 122.292 120.400 0.017 0.000 2.371 181 D HA -0.002 4.639 4.640 0.002 0.000 0.221 181 D C 1.401 177.698 176.300 -0.005 0.000 0.986 181 D CA 1.327 55.327 54.000 0.000 0.000 0.899 181 D CB -0.376 40.426 40.800 0.004 0.000 0.902 181 D HN 1.135 nan 8.370 nan 0.000 0.530 182 V N -0.976 118.944 119.914 0.010 0.000 5.176 182 V HA -0.324 3.797 4.120 0.002 0.000 0.252 182 V C -0.050 176.034 176.094 -0.016 0.000 0.665 182 V CA 0.714 63.024 62.300 0.015 0.000 0.654 182 V CB -2.362 29.476 31.823 0.025 0.000 0.440 182 V HN 0.182 nan 8.190 nan 0.000 0.806 183 K N 0.459 120.842 120.400 -0.030 0.000 2.235 183 K HA 0.636 4.957 4.320 0.002 0.000 0.266 183 K C 0.852 177.416 176.600 -0.060 0.000 0.980 183 K CA -0.670 55.571 56.287 -0.076 0.000 0.849 183 K CB 1.798 34.260 32.500 -0.064 0.000 1.098 183 K HN 0.288 nan 8.250 nan 0.000 0.445 184 M N 1.635 121.171 119.600 -0.107 0.000 2.394 184 M HA -0.123 4.358 4.480 0.002 0.000 0.264 184 M C 0.687 176.975 176.300 -0.021 0.000 1.073 184 M CA 1.564 56.837 55.300 -0.044 0.000 1.111 184 M CB -0.016 32.550 32.600 -0.057 0.000 1.401 184 M HN 0.544 nan 8.290 nan 0.000 0.448 185 E N 0.347 120.520 120.200 -0.044 0.000 2.358 185 E HA -0.096 4.255 4.350 0.002 0.000 0.195 185 E C 0.977 177.568 176.600 -0.015 0.000 1.010 185 E CA 0.793 57.181 56.400 -0.019 0.000 0.856 185 E CB -0.126 29.556 29.700 -0.030 0.000 0.795 185 E HN 0.501 nan 8.360 nan 0.000 0.504 186 E N -0.464 119.723 120.200 -0.021 0.000 2.498 186 E HA 0.181 4.533 4.350 0.002 0.000 0.203 186 E C 0.641 177.240 176.600 -0.002 0.000 1.013 186 E CA 0.197 56.586 56.400 -0.019 0.000 0.927 186 E CB 0.591 30.274 29.700 -0.028 0.000 1.012 186 E HN 0.303 nan 8.360 nan 0.000 0.482 187 G N 1.932 110.739 108.800 0.012 0.000 2.168 187 G HA2 -0.368 3.593 3.960 0.002 0.000 0.263 187 G HA3 -0.368 3.593 3.960 0.002 0.000 0.263 187 G C 1.029 175.954 174.900 0.043 0.000 0.977 187 G CA 0.830 45.949 45.100 0.031 0.000 0.659 187 G HN 0.412 nan 8.290 nan 0.000 0.533 188 S N -1.173 114.548 115.700 0.035 0.000 2.631 188 S HA 0.587 5.058 4.470 0.002 0.000 0.217 188 S C 0.530 175.167 174.600 0.061 0.000 0.958 188 S CA 0.452 58.681 58.200 0.049 0.000 0.920 188 S CB 0.678 63.900 63.200 0.037 0.000 0.776 188 S HN 1.148 nan 8.310 nan 0.000 0.517 189 L N 1.589 122.852 121.223 0.066 0.000 2.562 189 L HA 0.570 4.911 4.340 0.002 0.000 0.266 189 L C -1.514 175.423 176.870 0.111 0.000 0.949 189 L CA -0.194 54.701 54.840 0.092 0.000 0.879 189 L CB 1.990 44.104 42.059 0.091 0.000 1.278 189 L HN 0.228 nan 8.230 nan 0.000 0.404 190 R N 3.282 123.864 120.500 0.138 0.000 2.854 190 R HA 0.825 5.167 4.340 0.002 0.000 0.271 190 R C -1.277 175.119 176.300 0.160 0.000 0.994 190 R CA -0.614 55.574 56.100 0.146 0.000 0.945 190 R CB 2.497 32.881 30.300 0.140 0.000 1.194 190 R HN 0.639 nan 8.270 nan 0.000 0.476 191 C N 1.080 120.468 119.300 0.146 0.000 2.891 191 C HA 0.515 4.976 4.460 0.002 0.000 0.342 191 C C -1.736 173.315 174.990 0.101 0.000 1.126 191 C CA -0.473 58.617 59.018 0.121 0.000 1.322 191 C CB 1.383 29.190 27.740 0.112 0.000 1.763 191 C HN 0.865 nan 8.230 nan 0.000 0.491 192 D N 2.655 123.104 120.400 0.082 0.000 2.575 192 D HA 0.771 5.412 4.640 0.002 0.000 0.236 192 D C -0.589 175.729 176.300 0.031 0.000 1.075 192 D CA 0.104 54.142 54.000 0.062 0.000 0.860 192 D CB 2.018 42.863 40.800 0.075 0.000 1.475 192 D HN 0.923 nan 8.370 nan 0.000 0.474 193 A N 1.625 124.455 122.820 0.017 0.000 2.374 193 A HA 0.769 5.090 4.320 0.002 0.000 0.317 193 A C -0.940 176.639 177.584 -0.008 0.000 1.094 193 A CA -0.794 51.238 52.037 -0.007 0.000 0.765 193 A CB 0.788 19.778 19.000 -0.017 0.000 1.268 193 A HN 0.605 nan 8.150 nan 0.000 0.438 194 N N 0.300 118.984 118.700 -0.027 0.000 2.346 194 N HA 0.629 5.371 4.740 0.002 0.000 0.289 194 N C -1.192 174.294 175.510 -0.040 0.000 1.027 194 N CA -0.240 52.792 53.050 -0.029 0.000 0.864 194 N CB 2.355 40.819 38.487 -0.039 0.000 1.370 194 N HN 0.692 nan 8.380 nan 0.000 0.481 195 I N 0.703 121.258 120.570 -0.025 0.000 2.686 195 I HA 0.684 4.855 4.170 0.002 0.000 0.295 195 I C -1.302 174.814 176.117 -0.001 0.000 1.114 195 I CA -0.356 60.933 61.300 -0.019 0.000 1.038 195 I CB 1.724 39.721 38.000 -0.006 0.000 1.238 195 I HN 0.496 nan 8.210 nan 0.000 0.420 196 S N 6.213 121.926 115.700 0.021 0.000 2.537 196 S HA 0.712 5.184 4.470 0.002 0.000 0.271 196 S C -1.820 172.895 174.600 0.192 0.000 1.148 196 S CA -0.521 57.736 58.200 0.095 0.000 0.868 196 S CB 1.458 64.669 63.200 0.020 0.000 1.115 196 S HN 0.429 nan 8.310 nan 0.000 0.461 197 L N 3.932 125.284 121.223 0.216 0.000 2.322 197 L HA 0.684 5.026 4.340 0.002 0.000 0.281 197 L C 0.102 177.036 176.870 0.106 0.000 1.014 197 L CA -0.293 54.633 54.840 0.143 0.000 0.815 197 L CB 1.302 43.505 42.059 0.240 0.000 1.247 197 L HN 0.753 nan 8.230 nan 0.000 0.421 198 R N 3.067 123.477 120.500 -0.149 0.000 2.435 198 R HA 0.619 4.960 4.340 0.002 0.000 0.308 198 R C -2.842 173.275 176.300 -0.305 0.000 0.975 198 R CA -1.476 54.375 56.100 -0.413 0.000 0.867 198 R CB 1.497 31.103 30.300 -1.157 0.000 1.171 198 R HN 0.313 nan 8.270 nan 0.000 0.470 199 P HA -0.071 nan 4.420 nan 0.000 0.264 199 P C -0.711 176.496 177.300 -0.155 0.000 1.193 199 P CA 0.106 63.121 63.100 -0.141 0.000 0.763 199 P CB 0.325 31.980 31.700 -0.075 0.000 0.810 200 Y N 1.643 121.949 120.300 0.011 0.000 2.741 200 Y HA 0.152 4.704 4.550 0.002 0.000 0.351 200 Y C 2.311 178.191 175.900 -0.032 0.000 1.274 200 Y CA 1.915 60.004 58.100 -0.019 0.000 1.482 200 Y CB -0.760 37.703 38.460 0.004 0.000 1.357 200 Y HN 0.818 nan 8.280 nan 0.000 0.657 201 G N -0.482 108.419 108.800 0.167 0.000 2.347 201 G HA2 -0.271 3.690 3.960 0.002 0.000 0.247 201 G HA3 -0.271 3.690 3.960 0.002 0.000 0.247 201 G C 0.194 175.110 174.900 0.026 0.000 1.037 201 G CA 0.512 45.653 45.100 0.069 0.000 0.622 201 G HN 0.795 nan 8.290 nan 0.000 0.521 202 Q N 0.005 119.806 119.800 0.001 0.000 2.378 202 Q HA 0.633 4.975 4.340 0.002 0.000 0.276 202 Q C 0.296 176.246 176.000 -0.083 0.000 1.083 202 Q CA -0.544 55.238 55.803 -0.034 0.000 0.856 202 Q CB 1.470 30.185 28.738 -0.039 0.000 1.383 202 Q HN 0.110 nan 8.270 nan 0.000 0.458 203 E N 0.769 120.926 120.200 -0.071 0.000 2.364 203 E HA 0.081 4.432 4.350 0.002 0.000 0.196 203 E C -0.142 176.380 176.600 -0.130 0.000 0.990 203 E CA 0.235 56.581 56.400 -0.089 0.000 0.886 203 E CB 0.341 30.038 29.700 -0.004 0.000 0.866 203 E HN 0.464 nan 8.360 nan 0.000 0.493 204 K N 0.709 121.059 120.400 -0.082 0.000 2.350 204 K HA 0.105 4.427 4.320 0.002 0.000 0.279 204 K C -0.664 175.874 176.600 -0.105 0.000 1.027 204 K CA -0.051 56.231 56.287 -0.009 0.000 0.969 204 K CB 0.334 32.846 32.500 0.018 0.000 0.954 204 K HN -0.308 nan 8.250 nan 0.000 0.474 205 F N 1.137 121.089 119.950 0.004 0.000 2.411 205 F HA 0.379 4.908 4.527 0.002 0.000 0.324 205 F C 1.359 177.165 175.800 0.009 0.000 1.086 205 F CA 0.045 58.046 58.000 0.003 0.000 1.028 205 F CB 1.192 40.192 39.000 -0.001 0.000 1.284 205 F HN 0.724 nan 8.300 nan 0.000 0.501 206 G N -0.500 108.435 108.800 0.224 0.000 2.783 206 G HA2 0.255 4.216 3.960 0.002 0.000 0.182 206 G HA3 0.255 4.216 3.960 0.002 0.000 0.182 206 G C -0.389 174.590 174.900 0.131 0.000 1.516 206 G CA -0.293 44.887 45.100 0.133 0.000 1.079 206 G HN 0.550 nan 8.290 nan 0.000 0.573 207 T N -0.380 114.230 114.554 0.094 0.000 2.898 207 T HA 0.392 4.743 4.350 0.002 0.000 0.301 207 T C -0.144 174.595 174.700 0.065 0.000 1.049 207 T CA -0.021 62.121 62.100 0.069 0.000 1.095 207 T CB 0.454 69.356 68.868 0.057 0.000 0.976 207 T HN 0.407 nan 8.240 nan 0.000 0.539 208 K N 1.731 122.150 120.400 0.032 0.000 2.324 208 K HA 0.708 5.030 4.320 0.002 0.000 0.253 208 K C -1.392 175.214 176.600 0.009 0.000 0.932 208 K CA -0.797 55.490 56.287 0.000 0.000 0.799 208 K CB 1.393 33.860 32.500 -0.056 0.000 1.154 208 K HN 0.661 nan 8.250 nan 0.000 0.425 209 A N 3.024 125.851 122.820 0.012 0.000 2.435 209 A HA 0.394 4.715 4.320 0.002 0.000 0.304 209 A C -1.466 176.128 177.584 0.017 0.000 1.064 209 A CA -0.703 51.348 52.037 0.023 0.000 0.727 209 A CB 1.534 20.560 19.000 0.044 0.000 1.284 209 A HN 0.806 nan 8.150 nan 0.000 0.415 210 E N 1.998 122.212 120.200 0.024 0.000 2.133 210 E HA 0.492 4.844 4.350 0.002 0.000 0.274 210 E C -1.327 175.294 176.600 0.035 0.000 0.930 210 E CA -0.377 56.038 56.400 0.025 0.000 0.770 210 E CB 0.742 30.459 29.700 0.029 0.000 1.104 210 E HN 0.620 nan 8.360 nan 0.000 0.403 211 L N 4.835 126.077 121.223 0.032 0.000 2.260 211 L HA 0.362 4.703 4.340 0.002 0.000 0.289 211 L C 0.317 177.217 176.870 0.050 0.000 1.057 211 L CA -0.478 54.387 54.840 0.041 0.000 0.811 211 L CB 0.668 42.737 42.059 0.018 0.000 1.184 211 L HN 0.268 nan 8.230 nan 0.000 0.429 212 K N 2.392 122.831 120.400 0.065 0.000 2.221 212 K HA 0.294 4.616 4.320 0.002 0.000 0.243 212 K C 0.028 176.682 176.600 0.091 0.000 0.968 212 K CA -0.812 55.514 56.287 0.065 0.000 0.846 212 K CB 1.387 33.915 32.500 0.047 0.000 1.141 212 K HN 0.478 nan 8.250 nan 0.000 0.434 213 N N 0.922 119.666 118.700 0.074 0.000 2.814 213 N HA -0.174 4.568 4.740 0.002 0.000 0.247 213 N C -1.684 173.903 175.510 0.129 0.000 1.089 213 N CA 0.353 53.443 53.050 0.067 0.000 0.682 213 N CB -1.490 37.014 38.487 0.029 0.000 0.970 213 N HN 0.477 nan 8.380 nan 0.000 0.554 214 L N 0.588 121.885 121.223 0.124 0.000 2.277 214 L HA 0.432 4.774 4.340 0.002 0.000 0.284 214 L C 0.852 177.811 176.870 0.148 0.000 1.028 214 L CA -0.699 54.231 54.840 0.150 0.000 0.835 214 L CB 1.137 43.250 42.059 0.090 0.000 1.215 214 L HN 0.152 nan 8.230 nan 0.000 0.425 215 N N 1.138 119.932 118.700 0.158 0.000 2.236 215 N HA 0.032 4.773 4.740 0.002 0.000 0.196 215 N C 0.137 175.791 175.510 0.241 0.000 1.114 215 N CA 0.080 53.230 53.050 0.166 0.000 0.859 215 N CB 1.016 39.562 38.487 0.098 0.000 0.982 215 N HN 0.615 nan 8.380 nan 0.000 0.493 216 S N -1.052 114.864 115.700 0.360 0.000 2.541 216 S HA 0.410 4.882 4.470 0.002 0.000 0.271 216 S C 0.449 175.265 174.600 0.359 0.000 1.133 216 S CA -0.676 57.695 58.200 0.284 0.000 0.876 216 S CB 0.804 64.159 63.200 0.258 0.000 1.105 216 S HN -0.214 nan 8.310 nan 0.000 0.470 217 F N 2.463 122.427 119.950 0.022 0.000 2.063 217 F HA -0.136 4.393 4.527 0.003 0.000 0.298 217 F C 2.559 178.418 175.800 0.098 0.000 1.109 217 F CA 2.135 60.072 58.000 -0.105 0.000 1.212 217 F CB -1.652 37.088 39.000 -0.433 0.000 0.973 217 F HN 0.812 nan 8.300 nan 0.000 0.480 218 N N -0.830 118.116 118.700 0.410 0.000 2.137 218 N HA -0.258 4.484 4.740 0.002 0.000 0.190 218 N C 1.800 177.436 175.510 0.211 0.000 1.017 218 N CA 1.340 54.582 53.050 0.320 0.000 0.859 218 N CB -0.476 38.087 38.487 0.127 0.000 1.002 218 N HN 0.154 nan 8.380 nan 0.000 0.428 219 Y N 0.175 120.596 120.300 0.202 0.000 2.314 219 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 219 Y C 2.344 178.224 175.900 -0.034 0.000 1.129 219 Y CA 1.042 59.239 58.100 0.161 0.000 1.201 219 Y CB -0.722 37.900 38.460 0.269 0.000 0.999 219 Y HN 0.099 nan 8.280 nan 0.000 0.541 220 V N -0.934 119.094 119.914 0.189 0.000 2.358 220 V HA -0.245 3.877 4.120 0.002 0.000 0.246 220 V C 2.400 178.486 176.094 -0.013 0.000 1.047 220 V CA 2.075 64.395 62.300 0.034 0.000 1.035 220 V CB -0.842 31.020 31.823 0.064 0.000 0.658 220 V HN 0.252 nan 8.190 nan 0.000 0.452 221 R N 0.293 120.845 120.500 0.086 0.000 2.083 221 R HA -0.179 4.163 4.340 0.002 0.000 0.237 221 R C 2.517 178.830 176.300 0.022 0.000 1.137 221 R CA 1.966 58.114 56.100 0.079 0.000 0.951 221 R CB -0.248 30.145 30.300 0.154 0.000 0.851 221 R HN 0.475 nan 8.270 nan 0.000 0.434 222 K N -0.453 119.960 120.400 0.021 0.000 2.020 222 K HA -0.128 4.193 4.320 0.002 0.000 0.212 222 K C 2.081 178.602 176.600 -0.131 0.000 1.050 222 K CA 1.753 58.053 56.287 0.020 0.000 0.929 222 K CB -0.959 31.647 32.500 0.176 0.000 0.714 222 K HN 0.420 nan 8.250 nan 0.000 0.443 223 G N 1.261 109.727 108.800 -0.558 0.000 2.402 223 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 223 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 223 G C 1.642 176.468 174.900 -0.125 0.000 1.162 223 G CA 0.385 45.143 45.100 -0.570 0.000 0.777 223 G HN 0.082 nan 8.290 nan 0.000 0.539 224 L N 1.529 122.692 121.223 -0.100 0.000 1.970 224 L HA -0.098 4.244 4.340 0.002 0.000 0.212 224 L C 3.042 179.927 176.870 0.025 0.000 1.071 224 L CA 2.419 57.247 54.840 -0.020 0.000 0.751 224 L CB -0.846 41.202 42.059 -0.018 0.000 0.889 224 L HN 0.632 nan 8.230 nan 0.000 0.432 225 E N -2.089 118.133 120.200 0.036 0.000 2.204 225 E HA -0.296 4.056 4.350 0.002 0.000 0.195 225 E C 2.193 178.843 176.600 0.084 0.000 0.990 225 E CA 1.397 57.827 56.400 0.051 0.000 0.821 225 E CB -0.747 28.983 29.700 0.050 0.000 0.750 225 E HN 0.576 nan 8.360 nan 0.000 0.477 226 Y N 1.956 122.262 120.300 0.011 0.000 2.184 226 Y HA -0.123 4.429 4.550 0.002 0.000 0.290 226 Y C 2.327 178.254 175.900 0.045 0.000 1.129 226 Y CA 1.878 60.005 58.100 0.046 0.000 1.144 226 Y CB -0.077 38.430 38.460 0.079 0.000 0.995 226 Y HN 0.003 nan 8.280 nan 0.000 0.513 227 E N 0.956 121.330 120.200 0.291 0.000 2.058 227 E HA -0.270 4.082 4.350 0.002 0.000 0.194 227 E C 2.189 178.824 176.600 0.059 0.000 0.997 227 E CA 1.895 58.412 56.400 0.196 0.000 0.801 227 E CB -0.457 29.329 29.700 0.143 0.000 0.746 227 E HN 0.672 nan 8.360 nan 0.000 0.450 228 E N -0.239 119.986 120.200 0.041 0.000 2.049 228 E HA -0.297 4.054 4.350 0.002 0.000 0.198 228 E C 1.724 178.348 176.600 0.039 0.000 1.007 228 E CA 1.733 58.153 56.400 0.033 0.000 0.809 228 E CB -0.031 29.676 29.700 0.012 0.000 0.749 228 E HN 0.013 nan 8.360 nan 0.000 0.450 229 K N 0.515 120.893 120.400 -0.036 0.000 2.097 229 K HA -0.074 4.248 4.320 0.002 0.000 0.205 229 K C 2.124 178.647 176.600 -0.128 0.000 1.050 229 K CA 1.005 57.246 56.287 -0.077 0.000 0.938 229 K CB -0.295 32.115 32.500 -0.150 0.000 0.718 229 K HN 0.065 nan 8.250 nan 0.000 0.442 230 R N 1.397 121.766 120.500 -0.217 0.000 2.080 230 R HA -0.200 4.141 4.340 0.002 0.000 0.236 230 R C 1.795 178.077 176.300 -0.030 0.000 1.137 230 R CA 2.202 58.205 56.100 -0.161 0.000 0.943 230 R CB -0.139 30.112 30.300 -0.082 0.000 0.846 230 R HN 0.477 nan 8.270 nan 0.000 0.431 231 Q N -0.610 119.202 119.800 0.021 0.000 2.444 231 Q HA -0.033 4.309 4.340 0.002 0.000 0.206 231 Q C 1.486 177.523 176.000 0.061 0.000 0.948 231 Q CA 0.733 56.566 55.803 0.051 0.000 0.946 231 Q CB 0.172 28.956 28.738 0.077 0.000 1.027 231 Q HN 0.482 nan 8.270 nan 0.000 0.513 232 E N 1.827 122.061 120.200 0.056 0.000 2.076 232 E HA -0.168 4.184 4.350 0.002 0.000 0.190 232 E C 1.423 177.983 176.600 -0.067 0.000 0.979 232 E CA 0.965 57.386 56.400 0.035 0.000 0.807 232 E CB 0.216 29.965 29.700 0.083 0.000 0.761 232 E HN 0.515 nan 8.360 nan 0.000 0.454 233 E N 0.576 120.747 120.200 -0.049 0.000 2.028 233 E HA -0.184 4.168 4.350 0.002 0.000 0.191 233 E C 2.117 178.692 176.600 -0.043 0.000 0.988 233 E CA 0.817 57.184 56.400 -0.055 0.000 0.799 233 E CB -0.092 29.581 29.700 -0.045 0.000 0.755 233 E HN 0.239 nan 8.360 nan 0.000 0.447 234 E N 0.905 121.094 120.200 -0.019 0.000 2.086 234 E HA -0.224 4.128 4.350 0.002 0.000 0.200 234 E C 2.197 178.787 176.600 -0.015 0.000 1.012 234 E CA 0.833 57.229 56.400 -0.006 0.000 0.812 234 E CB -0.312 29.398 29.700 0.017 0.000 0.743 234 E HN 0.127 nan 8.360 nan 0.000 0.453 235 L N 0.392 121.601 121.223 -0.024 0.000 2.017 235 L HA -0.186 4.156 4.340 0.002 0.000 0.208 235 L C 2.285 179.112 176.870 -0.072 0.000 1.073 235 L CA 1.371 56.186 54.840 -0.042 0.000 0.745 235 L CB -0.594 41.430 42.059 -0.058 0.000 0.894 235 L HN 0.079 nan 8.230 nan 0.000 0.432 236 L N -0.724 120.438 121.223 -0.102 0.000 2.007 236 L HA -0.117 4.224 4.340 0.002 0.000 0.205 236 L C 2.256 179.088 176.870 -0.063 0.000 1.073 236 L CA 1.470 56.250 54.840 -0.101 0.000 0.744 236 L CB -1.417 40.565 42.059 -0.128 0.000 0.898 236 L HN 0.276 nan 8.230 nan 0.000 0.435 237 N N -0.713 117.957 118.700 -0.050 0.000 2.149 237 N HA -0.080 4.661 4.740 0.002 0.000 0.188 237 N C 1.474 176.970 175.510 -0.023 0.000 1.019 237 N CA 1.685 54.715 53.050 -0.033 0.000 0.857 237 N CB -0.217 38.254 38.487 -0.026 0.000 0.997 237 N HN 0.468 nan 8.380 nan 0.000 0.426 238 G N -2.435 106.353 108.800 -0.019 0.000 4.308 238 G HA2 0.245 4.206 3.960 0.002 0.000 0.198 238 G HA3 0.245 4.206 3.960 0.002 0.000 0.198 238 G C 0.215 175.111 174.900 -0.006 0.000 0.980 238 G CA 0.174 45.267 45.100 -0.011 0.000 0.961 238 G HN 0.525 nan 8.290 nan 0.000 0.318 239 G N 0.304 109.103 108.800 -0.002 0.000 3.583 239 G HA2 0.179 4.140 3.960 0.002 0.000 0.587 239 G HA3 0.179 4.140 3.960 0.002 0.000 0.587 239 G C -0.367 174.541 174.900 0.012 0.000 1.488 239 G CA 0.786 45.890 45.100 0.007 0.000 1.278 239 G HN 1.081 nan 8.290 nan 0.000 0.587 240 E N 1.628 121.839 120.200 0.019 0.000 2.149 240 E HA 0.423 4.774 4.350 0.002 0.000 0.255 240 E C 0.734 177.351 176.600 0.027 0.000 0.888 240 E CA -1.142 55.270 56.400 0.020 0.000 0.742 240 E CB 0.593 30.305 29.700 0.019 0.000 1.164 240 E HN 0.662 nan 8.360 nan 0.000 0.422 241 I N 3.655 124.243 120.570 0.030 0.000 2.845 241 I HA 0.349 4.520 4.170 0.002 0.000 0.296 241 I C 0.137 176.275 176.117 0.034 0.000 1.216 241 I CA 1.375 62.699 61.300 0.039 0.000 1.438 241 I CB -0.421 37.606 38.000 0.045 0.000 1.342 241 I HN 0.636 nan 8.210 nan 0.000 0.577 242 G N 6.458 115.280 108.800 0.036 0.000 2.576 242 G HA2 0.359 4.320 3.960 0.002 0.000 0.290 242 G HA3 0.359 4.320 3.960 0.002 0.000 0.290 242 G C -1.770 173.145 174.900 0.025 0.000 1.442 242 G CA -0.581 44.536 45.100 0.028 0.000 0.792 242 G HN 0.600 nan 8.290 nan 0.000 0.491 243 Q N 0.380 120.191 119.800 0.018 0.000 2.314 243 Q HA 0.564 4.905 4.340 0.002 0.000 0.259 243 Q C -0.236 175.774 176.000 0.016 0.000 0.951 243 Q CA -0.445 55.365 55.803 0.012 0.000 0.909 243 Q CB 0.879 29.620 28.738 0.005 0.000 1.236 243 Q HN 0.710 nan 8.270 nan 0.000 0.444 244 E N 1.153 121.365 120.200 0.020 0.000 2.413 244 E HA 0.657 5.008 4.350 0.002 0.000 0.277 244 E C -1.103 175.514 176.600 0.028 0.000 0.958 244 E CA -1.031 55.384 56.400 0.026 0.000 0.779 244 E CB 1.367 31.087 29.700 0.033 0.000 1.278 244 E HN 0.386 nan 8.360 nan 0.000 0.456 245 T N 1.146 115.719 114.554 0.031 0.000 2.823 245 T HA 0.538 4.890 4.350 0.002 0.000 0.279 245 T C -0.503 174.222 174.700 0.041 0.000 0.998 245 T CA -0.715 61.405 62.100 0.034 0.000 0.994 245 T CB 0.998 69.884 68.868 0.029 0.000 0.960 245 T HN 0.293 nan 8.240 nan 0.000 0.448 246 R N 1.572 122.102 120.500 0.050 0.000 2.628 246 R HA 0.460 4.802 4.340 0.002 0.000 0.288 246 R C -0.376 175.965 176.300 0.068 0.000 0.980 246 R CA -1.005 55.131 56.100 0.061 0.000 0.891 246 R CB 2.218 32.564 30.300 0.078 0.000 1.188 246 R HN 0.640 nan 8.270 nan 0.000 0.450 247 R N 1.918 122.455 120.500 0.062 0.000 2.368 247 R HA 0.338 4.680 4.340 0.002 0.000 0.302 247 R C -0.837 175.521 176.300 0.097 0.000 1.002 247 R CA -0.561 55.578 56.100 0.064 0.000 0.929 247 R CB 0.896 31.212 30.300 0.025 0.000 1.073 247 R HN 0.329 nan 8.270 nan 0.000 0.464 248 F N 2.776 122.683 119.950 -0.070 0.000 2.411 248 F HA 0.190 4.718 4.527 0.003 0.000 0.350 248 F C -0.227 175.487 175.800 -0.144 0.000 1.114 248 F CA -1.252 56.681 58.000 -0.112 0.000 1.135 248 F CB 1.132 40.070 39.000 -0.104 0.000 1.120 248 F HN 0.589 nan 8.300 nan 0.000 0.495 249 D N 5.892 125.874 120.400 -0.696 0.000 2.380 249 D HA 0.075 4.716 4.640 0.002 0.000 0.230 249 D C 0.800 176.443 176.300 -1.096 0.000 1.154 249 D CA 0.113 53.706 54.000 -0.678 0.000 0.859 249 D CB 0.852 41.437 40.800 -0.359 0.000 1.045 249 D HN 0.762 nan 8.370 nan 0.000 0.495 250 E N 1.390 121.012 120.200 -0.963 0.000 2.097 250 E HA -0.223 4.128 4.350 0.002 0.000 0.196 250 E C 1.912 178.339 176.600 -0.290 0.000 1.000 250 E CA 1.476 57.401 56.400 -0.791 0.000 0.804 250 E CB 0.127 29.503 29.700 -0.540 0.000 0.740 250 E HN 0.522 nan 8.360 nan 0.000 0.454 251 S N 0.881 116.447 115.700 -0.224 0.000 2.335 251 S HA -0.154 4.317 4.470 0.002 0.000 0.217 251 S C 2.368 176.926 174.600 -0.069 0.000 1.032 251 S CA 1.651 59.797 58.200 -0.090 0.000 0.985 251 S CB -0.946 62.207 63.200 -0.079 0.000 0.896 251 S HN 0.378 nan 8.310 nan 0.000 0.445 252 T N -2.127 112.355 114.554 -0.119 0.000 3.023 252 T HA 0.372 4.723 4.350 0.002 0.000 0.266 252 T C 1.772 176.446 174.700 -0.043 0.000 1.093 252 T CA 0.992 63.050 62.100 -0.070 0.000 1.129 252 T CB -0.840 67.979 68.868 -0.082 0.000 0.899 252 T HN 1.407 nan 8.240 nan 0.000 0.491 253 G N 1.716 110.458 108.800 -0.096 0.000 2.162 253 G HA2 -0.255 3.707 3.960 0.002 0.000 0.260 253 G HA3 -0.255 3.707 3.960 0.002 0.000 0.260 253 G C -0.069 174.843 174.900 0.019 0.000 0.976 253 G CA 0.414 45.600 45.100 0.143 0.000 0.655 253 G HN 0.791 nan 8.290 nan 0.000 0.533 254 K N 0.145 120.361 120.400 -0.307 0.000 2.211 254 K HA 0.724 5.045 4.320 0.002 0.000 0.237 254 K C 0.172 176.550 176.600 -0.370 0.000 1.002 254 K CA -0.235 55.526 56.287 -0.876 0.000 0.885 254 K CB 1.280 33.462 32.500 -0.531 0.000 1.136 254 K HN 0.318 nan 8.250 nan 0.000 0.448 255 T N -1.185 113.152 114.554 -0.361 0.000 2.824 255 T HA 0.587 4.938 4.350 0.002 0.000 0.280 255 T C -0.280 174.436 174.700 0.027 0.000 0.995 255 T CA -0.847 61.263 62.100 0.017 0.000 1.009 255 T CB 0.313 69.259 68.868 0.130 0.000 0.955 255 T HN 0.299 nan 8.240 nan 0.000 0.452 256 I N 3.440 124.028 120.570 0.030 0.000 2.441 256 I HA 0.315 4.486 4.170 0.002 0.000 0.295 256 I C 0.049 176.193 176.117 0.045 0.000 0.994 256 I CA -1.284 60.034 61.300 0.030 0.000 1.144 256 I CB 1.754 39.754 38.000 0.001 0.000 1.314 256 I HN 0.586 nan 8.210 nan 0.000 0.445 257 L N 7.570 128.823 121.223 0.049 0.000 2.456 257 L HA 0.152 4.494 4.340 0.002 0.000 0.277 257 L C 0.787 177.677 176.870 0.035 0.000 1.124 257 L CA 0.342 55.210 54.840 0.046 0.000 0.880 257 L CB 0.444 42.531 42.059 0.047 0.000 1.192 257 L HN 0.899 nan 8.230 nan 0.000 0.463 258 M N 4.130 123.750 119.600 0.033 0.000 2.414 258 M HA 0.301 4.783 4.480 0.002 0.000 0.251 258 M C 0.425 176.741 176.300 0.026 0.000 1.116 258 M CA 0.174 55.491 55.300 0.028 0.000 1.056 258 M CB 0.425 33.042 32.600 0.029 0.000 1.388 258 M HN 0.582 nan 8.290 nan 0.000 0.487 259 R N -0.244 120.272 120.500 0.027 0.000 3.112 259 R HA 0.479 4.821 4.340 0.002 0.000 0.271 259 R C -2.371 173.943 176.300 0.022 0.000 1.008 259 R CA -0.591 55.522 56.100 0.023 0.000 0.903 259 R CB 1.560 31.873 30.300 0.021 0.000 1.267 259 R HN -0.002 nan 8.270 nan 0.000 0.514 260 V N 4.715 124.640 119.914 0.018 0.000 2.350 260 V HA 0.372 4.493 4.120 0.002 0.000 0.285 260 V C -0.404 175.696 176.094 0.011 0.000 1.014 260 V CA -0.854 61.457 62.300 0.017 0.000 0.831 260 V CB 1.610 33.444 31.823 0.017 0.000 1.000 260 V HN 0.593 nan 8.190 nan 0.000 0.433 261 K N 4.308 124.714 120.400 0.009 0.000 2.511 261 K HA -0.022 4.299 4.320 0.002 0.000 0.280 261 K C 1.142 177.742 176.600 0.001 0.000 1.008 261 K CA 0.249 56.538 56.287 0.002 0.000 1.050 261 K CB 0.720 33.221 32.500 0.002 0.000 0.889 261 K HN 0.885 nan 8.250 nan 0.000 0.484 262 E N 1.303 121.500 120.200 -0.005 0.000 2.442 262 E HA 0.104 4.456 4.350 0.002 0.000 0.195 262 E C 0.906 177.503 176.600 -0.005 0.000 1.030 262 E CA 0.212 56.610 56.400 -0.004 0.000 0.869 262 E CB 0.360 30.056 29.700 -0.006 0.000 0.857 262 E HN 0.692 nan 8.360 nan 0.000 0.505 263 G N 0.510 109.304 108.800 -0.010 0.000 2.485 263 G HA2 0.157 4.119 3.960 0.002 0.000 0.182 263 G HA3 0.157 4.119 3.960 0.002 0.000 0.182 263 G C -1.424 173.467 174.900 -0.015 0.000 1.172 263 G CA -0.278 44.816 45.100 -0.009 0.000 0.996 263 G HN 0.021 nan 8.290 nan 0.000 0.496 264 S N 0.787 116.476 115.700 -0.018 0.000 2.442 264 S HA 0.460 4.932 4.470 0.002 0.000 0.297 264 S C -0.584 173.968 174.600 -0.080 0.000 1.131 264 S CA -0.526 57.662 58.200 -0.020 0.000 1.092 264 S CB 0.718 63.926 63.200 0.014 0.000 0.998 264 S HN 0.368 nan 8.310 nan 0.000 0.478 265 D N 3.446 123.763 120.400 -0.139 0.000 2.570 265 D HA -0.050 4.591 4.640 0.002 0.000 0.243 265 D C -0.331 175.668 176.300 -0.502 0.000 1.171 265 D CA 0.794 54.578 54.000 -0.361 0.000 0.879 265 D CB 0.402 40.896 40.800 -0.510 0.000 1.143 265 D HN 0.526 nan 8.370 nan 0.000 0.511 266 D N 2.773 122.942 120.400 -0.385 0.000 2.352 266 D HA -0.021 4.621 4.640 0.002 0.000 0.245 266 D C 0.135 176.229 176.300 -0.343 0.000 1.224 266 D CA -0.259 53.585 54.000 -0.260 0.000 0.879 266 D CB 0.227 40.960 40.800 -0.112 0.000 1.057 266 D HN 0.324 nan 8.370 nan 0.000 0.491 267 Y N 2.523 122.751 120.300 -0.120 0.000 2.457 267 Y HA 0.204 4.756 4.550 0.002 0.000 0.263 267 Y C 0.963 176.675 175.900 -0.313 0.000 1.164 267 Y CA -0.281 57.648 58.100 -0.285 0.000 1.274 267 Y CB 0.056 38.120 38.460 -0.661 0.000 1.097 267 Y HN 0.313 nan 8.280 nan 0.000 0.523 268 R N -0.312 120.161 120.500 -0.046 0.000 3.225 268 R HA -0.257 4.084 4.340 0.002 0.000 0.245 268 R C -1.128 175.205 176.300 0.056 0.000 0.928 268 R CA 0.182 56.303 56.100 0.034 0.000 0.632 268 R CB -2.486 27.869 30.300 0.093 0.000 1.038 268 R HN 0.271 nan 8.270 nan 0.000 0.461 269 Y N 0.965 121.208 120.300 -0.094 0.000 2.702 269 Y HA 0.137 4.689 4.550 0.003 0.000 0.336 269 Y C 0.862 176.733 175.900 -0.048 0.000 1.235 269 Y CA 0.755 58.709 58.100 -0.244 0.000 1.492 269 Y CB 0.305 38.304 38.460 -0.769 0.000 1.308 269 Y HN 0.255 nan 8.280 nan 0.000 0.589 270 F N 1.462 121.424 119.950 0.019 0.000 2.688 270 F HA 0.593 5.122 4.527 0.002 0.000 0.308 270 F C -3.477 172.327 175.800 0.007 0.000 1.117 270 F CA -3.423 54.578 58.000 0.001 0.000 0.976 270 F CB 0.828 39.810 39.000 -0.031 0.000 1.291 270 F HN 0.121 nan 8.300 nan 0.000 0.439 271 P HA -0.003 nan 4.420 nan 0.000 0.261 271 P C -0.695 176.594 177.300 -0.018 0.000 1.173 271 P CA 0.445 63.590 63.100 0.075 0.000 0.760 271 P CB 0.523 32.307 31.700 0.139 0.000 0.783 272 E N 7.044 127.193 120.200 -0.084 0.000 2.029 272 E HA 0.052 4.404 4.350 0.002 0.000 0.276 272 E C -1.452 175.138 176.600 -0.016 0.000 1.163 272 E CA -2.128 54.189 56.400 -0.137 0.000 0.909 272 E CB -0.009 29.605 29.700 -0.143 0.000 1.046 272 E HN 0.308 nan 8.360 nan 0.000 0.406 273 P HA -0.078 nan 4.420 nan 0.000 0.226 273 P C -0.072 177.240 177.300 0.020 0.000 1.153 273 P CA 0.653 63.780 63.100 0.046 0.000 0.777 273 P CB 0.476 32.220 31.700 0.074 0.000 0.794 274 D N -0.068 120.324 120.400 -0.013 0.000 2.347 274 D HA 0.074 4.715 4.640 0.002 0.000 0.215 274 D C 0.916 177.202 176.300 -0.024 0.000 0.976 274 D CA 0.635 54.624 54.000 -0.019 0.000 0.884 274 D CB 0.227 41.005 40.800 -0.037 0.000 0.915 274 D HN 0.326 nan 8.370 nan 0.000 0.526 275 I N 0.990 121.549 120.570 -0.017 0.000 2.389 275 I HA 0.124 4.296 4.170 0.002 0.000 0.288 275 I C 0.091 176.261 176.117 0.089 0.000 0.999 275 I CA -0.897 60.411 61.300 0.015 0.000 1.129 275 I CB 2.706 40.687 38.000 -0.032 0.000 1.288 275 I HN -0.318 nan 8.210 nan 0.000 0.444 276 V N 8.577 128.549 119.914 0.096 0.000 2.963 276 V HA 0.226 4.348 4.120 0.002 0.000 0.306 276 V C -1.845 174.348 176.094 0.165 0.000 1.077 276 V CA -1.071 61.296 62.300 0.111 0.000 1.124 276 V CB 1.082 32.962 31.823 0.094 0.000 0.987 276 V HN 0.574 nan 8.190 nan 0.000 0.487 277 P HA 0.222 nan 4.420 nan 0.000 0.270 277 P C -0.981 176.446 177.300 0.213 0.000 1.223 277 P CA -0.028 63.175 63.100 0.172 0.000 0.785 277 P CB 0.330 32.108 31.700 0.130 0.000 0.923 278 L N 1.957 123.308 121.223 0.213 0.000 2.309 278 L HA 0.362 4.704 4.340 0.002 0.000 0.282 278 L C -0.453 176.558 176.870 0.235 0.000 1.036 278 L CA -0.619 54.370 54.840 0.249 0.000 0.806 278 L CB 0.668 42.843 42.059 0.193 0.000 1.220 278 L HN 0.396 nan 8.230 nan 0.000 0.429 279 Y N 4.755 125.154 120.300 0.165 0.000 2.686 279 Y HA 0.460 5.012 4.550 0.002 0.000 0.331 279 Y C -0.251 175.739 175.900 0.149 0.000 0.996 279 Y CA -0.861 57.307 58.100 0.114 0.000 1.293 279 Y CB 0.503 39.034 38.460 0.119 0.000 1.092 279 Y HN 0.366 nan 8.280 nan 0.000 0.524 280 I N 6.574 126.917 120.570 -0.379 0.000 2.347 280 I HA 0.108 4.279 4.170 0.002 0.000 0.294 280 I C 0.163 176.003 176.117 -0.463 0.000 1.090 280 I CA -0.203 60.808 61.300 -0.481 0.000 1.314 280 I CB 0.026 37.572 38.000 -0.757 0.000 1.423 280 I HN 0.520 nan 8.210 nan 0.000 0.503 281 D N 4.956 125.261 120.400 -0.158 0.000 2.423 281 D HA 0.081 4.723 4.640 0.002 0.000 0.255 281 D C 0.269 176.564 176.300 -0.009 0.000 1.174 281 D CA -0.527 53.414 54.000 -0.098 0.000 1.008 281 D CB 1.168 42.035 40.800 0.111 0.000 1.101 281 D HN 0.348 nan 8.370 nan 0.000 0.516 282 D N 0.257 120.665 120.400 0.013 0.000 2.084 282 D HA -0.153 4.488 4.640 0.002 0.000 0.194 282 D C 2.008 178.355 176.300 0.078 0.000 0.990 282 D CA 1.981 55.996 54.000 0.026 0.000 0.826 282 D CB -0.756 40.061 40.800 0.029 0.000 0.971 282 D HN 0.580 nan 8.370 nan 0.000 0.453 283 A N 1.538 124.422 122.820 0.106 0.000 1.884 283 A HA -0.235 4.086 4.320 0.002 0.000 0.219 283 A C 2.141 179.841 177.584 0.194 0.000 1.197 283 A CA 1.915 54.024 52.037 0.121 0.000 0.637 283 A CB -1.380 17.683 19.000 0.106 0.000 0.827 283 A HN 0.395 nan 8.150 nan 0.000 0.450 284 W N 1.094 122.395 121.300 0.001 0.000 2.318 284 W HA -0.182 4.480 4.660 0.002 0.000 0.313 284 W C 2.029 178.548 176.519 0.001 0.000 1.221 284 W CA 2.099 59.446 57.345 0.004 0.000 1.266 284 W CB -0.612 28.845 29.460 -0.005 0.000 1.150 284 W HN 0.402 nan 8.180 nan 0.000 0.496 285 K N -0.381 120.113 120.400 0.156 0.000 2.147 285 K HA -0.182 4.139 4.320 0.002 0.000 0.205 285 K C 1.844 178.482 176.600 0.062 0.000 1.049 285 K CA 1.403 57.692 56.287 0.003 0.000 0.936 285 K CB -0.264 32.193 32.500 -0.071 0.000 0.722 285 K HN 0.064 nan 8.250 nan 0.000 0.446 286 E N 1.119 121.372 120.200 0.090 0.000 2.006 286 E HA -0.138 4.213 4.350 0.002 0.000 0.192 286 E C 2.050 178.705 176.600 0.093 0.000 0.993 286 E CA 1.056 57.500 56.400 0.073 0.000 0.808 286 E CB -0.168 29.572 29.700 0.067 0.000 0.764 286 E HN 0.233 nan 8.360 nan 0.000 0.449 287 R N 0.319 120.895 120.500 0.127 0.000 2.159 287 R HA -0.205 4.136 4.340 0.002 0.000 0.249 287 R C 2.480 178.858 176.300 0.130 0.000 1.136 287 R CA 2.373 58.548 56.100 0.125 0.000 0.951 287 R CB -0.903 29.486 30.300 0.147 0.000 0.876 287 R HN 0.237 nan 8.270 nan 0.000 0.440 288 V N -1.518 118.499 119.914 0.171 0.000 2.871 288 V HA -0.025 4.096 4.120 0.002 0.000 0.256 288 V C 2.177 178.316 176.094 0.074 0.000 1.082 288 V CA 1.387 63.773 62.300 0.143 0.000 1.105 288 V CB -0.472 31.459 31.823 0.181 0.000 0.713 288 V HN 0.103 nan 8.190 nan 0.000 0.473 289 R N 1.173 121.707 120.500 0.057 0.000 2.070 289 R HA -0.152 4.190 4.340 0.002 0.000 0.232 289 R C 2.516 178.831 176.300 0.025 0.000 1.138 289 R CA 2.145 58.259 56.100 0.025 0.000 0.936 289 R CB -0.937 29.374 30.300 0.019 0.000 0.839 289 R HN 0.602 nan 8.270 nan 0.000 0.429 290 Q N 0.018 119.839 119.800 0.036 0.000 2.297 290 Q HA -0.132 4.210 4.340 0.002 0.000 0.208 290 Q C 0.849 176.867 176.000 0.030 0.000 0.981 290 Q CA 1.999 57.820 55.803 0.031 0.000 0.876 290 Q CB -0.462 28.298 28.738 0.036 0.000 0.921 290 Q HN 0.333 nan 8.270 nan 0.000 0.446 291 T N 0.610 115.188 114.554 0.039 0.000 3.434 291 T HA 0.272 4.624 4.350 0.002 0.000 0.249 291 T C 0.281 174.986 174.700 0.008 0.000 1.050 291 T CA -0.163 61.957 62.100 0.033 0.000 0.952 291 T CB -0.596 68.309 68.868 0.061 0.000 1.046 291 T HN 0.177 nan 8.240 nan 0.000 0.590 292 I N 2.439 123.012 120.570 0.005 0.000 2.433 292 I HA 0.398 4.570 4.170 0.002 0.000 0.292 292 I C -1.902 174.219 176.117 0.007 0.000 1.001 292 I CA -2.458 58.839 61.300 -0.005 0.000 1.119 292 I CB 2.190 40.182 38.000 -0.014 0.000 1.289 292 I HN 0.113 nan 8.210 nan 0.000 0.438 293 P HA 0.231 nan 4.420 nan 0.000 0.329 293 P C -0.855 176.473 177.300 0.047 0.000 1.319 293 P CA -0.545 62.579 63.100 0.040 0.000 0.742 293 P CB 0.401 32.137 31.700 0.061 0.000 1.564 294 E N 0.043 120.286 120.200 0.072 0.000 2.167 294 E HA 0.232 4.584 4.350 0.002 0.000 0.284 294 E C -0.429 176.215 176.600 0.073 0.000 1.016 294 E CA -0.572 55.858 56.400 0.050 0.000 0.817 294 E CB 0.347 30.080 29.700 0.055 0.000 1.080 294 E HN 0.155 nan 8.360 nan 0.000 0.397 295 L N 4.394 125.588 121.223 -0.047 0.000 2.475 295 L HA 0.117 4.459 4.340 0.002 0.000 0.253 295 L C -1.298 175.347 176.870 -0.374 0.000 1.198 295 L CA -1.805 52.891 54.840 -0.241 0.000 0.814 295 L CB -0.409 41.504 42.059 -0.244 0.000 1.134 295 L HN 0.319 nan 8.230 nan 0.000 0.478 296 P HA -0.184 nan 4.420 nan 0.000 0.217 296 P C 1.020 178.127 177.300 -0.322 0.000 1.162 296 P CA 1.382 64.134 63.100 -0.580 0.000 0.901 296 P CB 0.273 31.564 31.700 -0.682 0.000 0.793 297 D N -0.487 119.759 120.400 -0.257 0.000 2.087 297 D HA -0.178 4.464 4.640 0.002 0.000 0.192 297 D C 1.705 177.931 176.300 -0.123 0.000 0.993 297 D CA 1.403 55.312 54.000 -0.152 0.000 0.828 297 D CB -0.459 40.280 40.800 -0.102 0.000 0.968 297 D HN 0.289 nan 8.370 nan 0.000 0.448 298 E N 0.194 120.327 120.200 -0.112 0.000 2.347 298 E HA -0.021 4.330 4.350 0.002 0.000 0.196 298 E C 1.953 178.499 176.600 -0.090 0.000 1.008 298 E CA 0.224 56.580 56.400 -0.073 0.000 0.852 298 E CB -0.033 29.640 29.700 -0.046 0.000 0.783 298 E HN 0.136 nan 8.360 nan 0.000 0.505 299 R N 0.613 121.021 120.500 -0.153 0.000 2.127 299 R HA 0.010 4.352 4.340 0.002 0.000 0.217 299 R C 2.080 178.093 176.300 -0.478 0.000 1.074 299 R CA 0.894 56.860 56.100 -0.224 0.000 0.991 299 R CB 0.153 30.348 30.300 -0.176 0.000 0.895 299 R HN -0.055 nan 8.270 nan 0.000 0.450 300 K N 0.456 120.630 120.400 -0.376 0.000 2.167 300 K HA 0.018 4.340 4.320 0.002 0.000 0.203 300 K C 1.551 178.083 176.600 -0.114 0.000 1.052 300 K CA 1.467 57.554 56.287 -0.334 0.000 0.956 300 K CB 0.028 32.410 32.500 -0.196 0.000 0.735 300 K HN 0.151 nan 8.250 nan 0.000 0.451 301 A N 1.185 123.963 122.820 -0.070 0.000 2.121 301 A HA -0.083 4.239 4.320 0.002 0.000 0.218 301 A C 2.042 179.653 177.584 0.046 0.000 1.154 301 A CA 1.364 53.401 52.037 0.000 0.000 0.679 301 A CB -0.254 18.743 19.000 -0.005 0.000 0.795 301 A HN 0.364 nan 8.150 nan 0.000 0.458 302 K N -1.583 118.846 120.400 0.048 0.000 2.186 302 K HA -0.014 4.307 4.320 0.002 0.000 0.202 302 K C 1.151 177.943 176.600 0.320 0.000 1.052 302 K CA 0.928 57.306 56.287 0.152 0.000 0.965 302 K CB -0.177 32.417 32.500 0.157 0.000 0.746 302 K HN 0.455 nan 8.250 nan 0.000 0.457 303 Y N -0.292 120.050 120.300 0.069 0.000 2.546 303 Y HA 0.008 4.559 4.550 0.002 0.000 0.287 303 Y C 1.770 177.705 175.900 0.057 0.000 1.158 303 Y CA -0.188 57.960 58.100 0.079 0.000 1.307 303 Y CB -0.295 38.197 38.460 0.053 0.000 1.036 303 Y HN -0.144 nan 8.280 nan 0.000 0.532 304 V N -0.027 120.006 119.914 0.198 0.000 2.278 304 V HA -0.192 3.929 4.120 0.002 0.000 0.238 304 V C 1.706 177.856 176.094 0.094 0.000 1.039 304 V CA 1.954 64.326 62.300 0.121 0.000 1.017 304 V CB -0.429 31.442 31.823 0.081 0.000 0.657 304 V HN 0.202 nan 8.190 nan 0.000 0.462 305 N N -0.770 117.979 118.700 0.082 0.000 2.336 305 N HA 0.006 4.747 4.740 0.002 0.000 0.177 305 N C 0.416 175.965 175.510 0.066 0.000 1.018 305 N CA 0.356 53.443 53.050 0.063 0.000 0.878 305 N CB 0.097 38.613 38.487 0.048 0.000 0.997 305 N HN 0.413 nan 8.380 nan 0.000 0.433 306 E N 0.642 120.891 120.200 0.083 0.000 2.227 306 E HA 0.274 4.626 4.350 0.002 0.000 0.282 306 E C -0.128 176.528 176.600 0.093 0.000 1.015 306 E CA -0.279 56.168 56.400 0.078 0.000 0.823 306 E CB 0.874 30.625 29.700 0.085 0.000 1.081 306 E HN 0.147 nan 8.360 nan 0.000 0.396 307 L N 2.265 123.526 121.223 0.064 0.000 3.548 307 L HA -0.188 4.153 4.340 0.002 0.000 0.443 307 L C 0.379 177.292 176.870 0.072 0.000 1.286 307 L CA 0.160 55.034 54.840 0.056 0.000 0.863 307 L CB -0.761 41.328 42.059 0.050 0.000 1.734 307 L HN 0.832 nan 8.230 nan 0.000 0.873 308 G N 1.906 110.744 108.800 0.063 0.000 2.467 308 G HA2 0.116 4.077 3.960 0.002 0.000 0.283 308 G HA3 0.116 4.077 3.960 0.002 0.000 0.283 308 G C 0.233 175.170 174.900 0.061 0.000 0.615 308 G CA -0.068 45.070 45.100 0.063 0.000 2.098 308 G HN 0.257 nan 8.290 nan 0.000 0.546 309 L N 1.936 123.207 121.223 0.080 0.000 2.439 309 L HA 0.480 4.821 4.340 0.002 0.000 0.261 309 L C -1.412 175.504 176.870 0.077 0.000 1.153 309 L CA -2.066 52.816 54.840 0.069 0.000 0.808 309 L CB 1.009 43.104 42.059 0.060 0.000 1.126 309 L HN 0.121 nan 8.230 nan 0.000 0.460 310 P HA 0.051 nan 4.420 nan 0.000 0.281 310 P C -0.406 176.949 177.300 0.092 0.000 1.274 310 P CA 0.205 63.348 63.100 0.072 0.000 0.794 310 P CB 0.336 32.078 31.700 0.072 0.000 1.201 311 A N -1.785 121.092 122.820 0.094 0.000 1.997 311 A HA -0.070 4.251 4.320 0.002 0.000 0.212 311 A C 2.157 179.812 177.584 0.119 0.000 1.178 311 A CA 0.832 52.923 52.037 0.089 0.000 0.698 311 A CB -1.445 17.593 19.000 0.063 0.000 0.842 311 A HN 0.587 nan 8.150 nan 0.000 0.458 312 Y N 1.539 121.848 120.300 0.016 0.000 2.130 312 Y HA -0.157 4.395 4.550 0.002 0.000 0.287 312 Y C 1.834 177.764 175.900 0.050 0.000 1.124 312 Y CA 2.064 60.176 58.100 0.021 0.000 1.118 312 Y CB -0.322 38.139 38.460 0.002 0.000 0.994 312 Y HN 0.375 nan 8.280 nan 0.000 0.497 313 D N 0.810 121.369 120.400 0.265 0.000 2.154 313 D HA -0.340 4.301 4.640 0.002 0.000 0.190 313 D C 2.278 178.603 176.300 0.040 0.000 1.003 313 D CA 2.094 56.175 54.000 0.135 0.000 0.849 313 D CB -0.880 39.978 40.800 0.097 0.000 0.942 313 D HN 0.507 nan 8.370 nan 0.000 0.446 314 A N 0.247 123.120 122.820 0.088 0.000 1.903 314 A HA -0.320 4.001 4.320 0.002 0.000 0.219 314 A C 2.138 179.732 177.584 0.018 0.000 1.191 314 A CA 2.076 54.175 52.037 0.103 0.000 0.638 314 A CB -1.007 18.055 19.000 0.102 0.000 0.823 314 A HN 0.444 nan 8.150 nan 0.000 0.451 315 H N -0.969 118.040 119.070 -0.101 0.000 2.321 315 H HA -0.104 4.453 4.556 0.002 0.000 0.300 315 H C 2.297 177.542 175.328 -0.138 0.000 1.087 315 H CA 2.149 58.117 56.048 -0.133 0.000 1.319 315 H CB -0.108 29.556 29.762 -0.163 0.000 1.379 315 H HN 0.348 nan 8.280 nan 0.000 0.501 316 V N 0.879 120.724 119.914 -0.116 0.000 2.667 316 V HA -0.114 4.007 4.120 0.002 0.000 0.252 316 V C 2.186 178.241 176.094 -0.066 0.000 1.065 316 V CA 1.046 63.273 62.300 -0.123 0.000 1.083 316 V CB -0.482 31.230 31.823 -0.184 0.000 0.692 316 V HN 0.312 nan 8.190 nan 0.000 0.468 317 L N 0.806 121.996 121.223 -0.055 0.000 2.418 317 L HA 0.024 4.366 4.340 0.002 0.000 0.218 317 L C 2.192 179.087 176.870 0.041 0.000 1.125 317 L CA 1.505 56.331 54.840 -0.023 0.000 0.835 317 L CB -0.389 41.598 42.059 -0.120 0.000 0.953 317 L HN 0.602 nan 8.230 nan 0.000 0.454 318 T N -4.242 110.297 114.554 -0.025 0.000 3.145 318 T HA 0.098 4.450 4.350 0.002 0.000 0.255 318 T C 1.465 176.190 174.700 0.041 0.000 1.039 318 T CA -0.243 61.863 62.100 0.009 0.000 0.928 318 T CB 0.184 68.954 68.868 -0.164 0.000 1.029 318 T HN -0.036 nan 8.240 nan 0.000 0.554 319 L N 2.887 124.099 121.223 -0.018 0.000 2.191 319 L HA 0.185 4.527 4.340 0.002 0.000 0.212 319 L C 1.254 178.183 176.870 0.100 0.000 1.103 319 L CA 1.303 56.134 54.840 -0.016 0.000 0.769 319 L CB -0.535 41.507 42.059 -0.028 0.000 0.908 319 L HN 0.713 nan 8.230 nan 0.000 0.438 320 T N -6.328 108.295 114.554 0.116 0.000 2.900 320 T HA 0.234 4.586 4.350 0.002 0.000 0.303 320 T C 0.607 175.192 174.700 -0.191 0.000 1.142 320 T CA -0.771 61.352 62.100 0.038 0.000 1.007 320 T CB 1.775 70.632 68.868 -0.017 0.000 1.156 320 T HN -0.059 nan 8.240 nan 0.000 0.490 321 K N 0.463 120.509 120.400 -0.591 0.000 2.057 321 K HA -0.112 4.210 4.320 0.002 0.000 0.206 321 K C 2.039 178.465 176.600 -0.290 0.000 1.050 321 K CA 1.657 57.439 56.287 -0.841 0.000 0.935 321 K CB -0.044 31.919 32.500 -0.895 0.000 0.715 321 K HN 0.759 nan 8.250 nan 0.000 0.439 322 E N 0.963 121.066 120.200 -0.162 0.000 2.058 322 E HA -0.274 4.078 4.350 0.002 0.000 0.194 322 E C 2.014 178.658 176.600 0.072 0.000 0.997 322 E CA 1.358 57.745 56.400 -0.022 0.000 0.801 322 E CB -0.647 29.041 29.700 -0.020 0.000 0.746 322 E HN 0.342 nan 8.360 nan 0.000 0.450 323 M N 1.851 121.469 119.600 0.030 0.000 2.065 323 M HA -0.148 4.333 4.480 0.002 0.000 0.259 323 M C 2.471 178.898 176.300 0.212 0.000 1.069 323 M CA 2.402 57.755 55.300 0.088 0.000 1.110 323 M CB -0.657 31.970 32.600 0.044 0.000 1.328 323 M HN 0.071 nan 8.290 nan 0.000 0.405 324 S N -0.267 115.531 115.700 0.162 0.000 2.399 324 S HA -0.163 4.309 4.470 0.002 0.000 0.231 324 S C 1.600 176.386 174.600 0.311 0.000 1.022 324 S CA 1.709 60.079 58.200 0.283 0.000 0.983 324 S CB -0.674 62.653 63.200 0.212 0.000 0.803 324 S HN 0.642 nan 8.310 nan 0.000 0.480 325 D N 0.140 120.643 120.400 0.172 0.000 2.103 325 D HA -0.029 4.612 4.640 0.002 0.000 0.199 325 D C 1.576 177.955 176.300 0.130 0.000 0.978 325 D CA 0.788 54.858 54.000 0.116 0.000 0.829 325 D CB -0.547 40.281 40.800 0.046 0.000 0.981 325 D HN 0.420 nan 8.370 nan 0.000 0.464 326 F N 0.971 120.947 119.950 0.043 0.000 2.065 326 F HA -0.264 4.264 4.527 0.002 0.000 0.298 326 F C 2.239 178.064 175.800 0.043 0.000 1.112 326 F CA 1.353 59.371 58.000 0.030 0.000 1.212 326 F CB -0.496 38.543 39.000 0.065 0.000 0.975 326 F HN -0.093 nan 8.300 nan 0.000 0.476 327 F N 1.210 121.296 119.950 0.227 0.000 2.120 327 F HA -0.228 4.300 4.527 0.002 0.000 0.300 327 F C 2.203 178.003 175.800 -0.000 0.000 1.095 327 F CA 2.214 60.285 58.000 0.120 0.000 1.249 327 F CB -0.677 38.399 39.000 0.127 0.000 0.995 327 F HN 0.095 nan 8.300 nan 0.000 0.480 328 E N -0.547 119.514 120.200 -0.232 0.000 2.216 328 E HA -0.092 4.260 4.350 0.002 0.000 0.192 328 E C 2.282 178.682 176.600 -0.334 0.000 0.988 328 E CA 0.961 57.133 56.400 -0.380 0.000 0.834 328 E CB -0.111 29.555 29.700 -0.057 0.000 0.772 328 E HN 0.373 nan 8.360 nan 0.000 0.479 329 S N 0.595 116.107 115.700 -0.313 0.000 2.371 329 S HA -0.090 4.381 4.470 0.002 0.000 0.224 329 S C 2.112 176.303 174.600 -0.683 0.000 1.029 329 S CA 1.205 59.143 58.200 -0.437 0.000 0.978 329 S CB -0.205 62.717 63.200 -0.463 0.000 0.833 329 S HN 0.235 nan 8.310 nan 0.000 0.466 330 T N 2.329 116.536 114.554 -0.578 0.000 2.962 330 T HA 0.114 4.465 4.350 0.002 0.000 0.270 330 T C 1.631 176.156 174.700 -0.292 0.000 1.088 330 T CA 0.533 62.360 62.100 -0.454 0.000 1.127 330 T CB -0.243 68.505 68.868 -0.201 0.000 0.883 330 T HN 0.249 nan 8.240 nan 0.000 0.493 331 I N 0.877 121.211 120.570 -0.392 0.000 2.110 331 I HA -0.181 3.991 4.170 0.002 0.000 0.236 331 I C 2.729 178.742 176.117 -0.174 0.000 1.068 331 I CA 1.624 62.718 61.300 -0.343 0.000 1.333 331 I CB -0.100 37.554 38.000 -0.576 0.000 1.054 331 I HN 0.191 nan 8.210 nan 0.000 0.402 332 E N 0.327 120.433 120.200 -0.156 0.000 2.085 332 E HA -0.313 4.038 4.350 0.002 0.000 0.194 332 E C 2.033 178.654 176.600 0.034 0.000 0.994 332 E CA 1.810 58.175 56.400 -0.057 0.000 0.801 332 E CB -0.379 29.293 29.700 -0.047 0.000 0.743 332 E HN 0.539 nan 8.360 nan 0.000 0.453 333 H N -1.413 117.595 119.070 -0.102 0.000 2.297 333 H HA -0.211 4.346 4.556 0.002 0.000 0.289 333 H C 1.225 176.516 175.328 -0.062 0.000 1.105 333 H CA 1.035 57.033 56.048 -0.083 0.000 1.219 333 H CB 0.042 29.747 29.762 -0.096 0.000 1.351 333 H HN 0.485 nan 8.280 nan 0.000 0.481 334 G N -1.550 107.299 108.800 0.082 0.000 3.784 334 G HA2 0.066 4.028 3.960 0.002 0.000 0.220 334 G HA3 0.066 4.028 3.960 0.002 0.000 0.220 334 G C -0.338 174.581 174.900 0.032 0.000 0.895 334 G CA -0.032 45.087 45.100 0.031 0.000 0.939 334 G HN 0.572 nan 8.290 nan 0.000 0.708 335 A N 0.748 123.588 122.820 0.034 0.000 2.366 335 A HA 0.568 4.889 4.320 0.002 0.000 0.272 335 A C 0.056 177.657 177.584 0.028 0.000 1.135 335 A CA -0.012 52.054 52.037 0.048 0.000 0.804 335 A CB 0.595 19.630 19.000 0.059 0.000 1.064 335 A HN 0.247 nan 8.150 nan 0.000 0.499 336 D N 2.942 123.376 120.400 0.057 0.000 2.412 336 D HA 0.118 4.760 4.640 0.002 0.000 0.257 336 D C 1.424 177.758 176.300 0.057 0.000 1.217 336 D CA 0.122 54.148 54.000 0.043 0.000 0.897 336 D CB 0.525 41.354 40.800 0.048 0.000 1.132 336 D HN 0.196 nan 8.370 nan 0.000 0.493 337 V N 5.428 125.359 119.914 0.029 0.000 2.233 337 V HA -0.381 3.740 4.120 0.002 0.000 0.256 337 V C 2.534 178.731 176.094 0.172 0.000 1.069 337 V CA 1.964 64.312 62.300 0.081 0.000 1.054 337 V CB -0.612 31.245 31.823 0.057 0.000 0.664 337 V HN 0.596 nan 8.190 nan 0.000 0.453 338 K N -0.583 119.871 120.400 0.089 0.000 2.001 338 K HA -0.129 4.192 4.320 0.002 0.000 0.214 338 K C 2.165 178.783 176.600 0.031 0.000 1.050 338 K CA 1.410 57.727 56.287 0.050 0.000 0.934 338 K CB -0.957 31.545 32.500 0.003 0.000 0.718 338 K HN 0.295 nan 8.250 nan 0.000 0.443 339 L N 1.386 122.620 121.223 0.020 0.000 2.021 339 L HA -0.227 4.114 4.340 0.002 0.000 0.215 339 L C 2.499 179.426 176.870 0.095 0.000 1.074 339 L CA 2.517 57.343 54.840 -0.024 0.000 0.760 339 L CB -1.925 40.181 42.059 0.080 0.000 0.889 339 L HN 0.379 nan 8.230 nan 0.000 0.433 340 T N -3.298 111.412 114.554 0.260 0.000 2.788 340 T HA -0.167 4.185 4.350 0.002 0.000 0.268 340 T C 2.134 177.053 174.700 0.366 0.000 1.044 340 T CA 1.370 63.704 62.100 0.389 0.000 1.139 340 T CB -0.476 68.585 68.868 0.323 0.000 0.867 340 T HN 0.245 nan 8.240 nan 0.000 0.454 341 S N 2.116 117.992 115.700 0.293 0.000 2.351 341 S HA -0.215 4.256 4.470 0.002 0.000 0.220 341 S C 2.120 176.750 174.600 0.050 0.000 1.035 341 S CA 1.473 59.737 58.200 0.105 0.000 1.031 341 S CB -0.722 62.492 63.200 0.024 0.000 0.928 341 S HN 0.517 nan 8.310 nan 0.000 0.433 342 N N -0.008 118.669 118.700 -0.037 0.000 2.223 342 N HA -0.105 4.637 4.740 0.002 0.000 0.185 342 N C 1.476 176.908 175.510 -0.130 0.000 1.016 342 N CA 1.239 54.197 53.050 -0.154 0.000 0.863 342 N CB -0.513 37.772 38.487 -0.337 0.000 0.983 342 N HN 0.653 nan 8.380 nan 0.000 0.429 343 W N 0.534 121.832 121.300 -0.004 0.000 2.418 343 W HA 0.039 4.700 4.660 0.002 0.000 0.292 343 W C 1.653 178.143 176.519 -0.049 0.000 1.213 343 W CA -0.293 57.009 57.345 -0.072 0.000 1.283 343 W CB 0.085 29.511 29.460 -0.056 0.000 1.119 343 W HN 0.002 nan 8.180 nan 0.000 0.542 344 L N -0.783 120.609 121.223 0.283 0.000 2.127 344 L HA -0.057 4.285 4.340 0.002 0.000 0.203 344 L C 2.251 179.207 176.870 0.143 0.000 1.080 344 L CA 1.429 56.395 54.840 0.211 0.000 0.768 344 L CB -1.645 40.548 42.059 0.223 0.000 0.924 344 L HN 0.075 nan 8.230 nan 0.000 0.444 345 M N -0.584 119.084 119.600 0.113 0.000 2.110 345 M HA -0.121 4.361 4.480 0.002 0.000 0.257 345 M C 1.008 177.386 176.300 0.130 0.000 1.071 345 M CA 1.886 57.256 55.300 0.117 0.000 1.096 345 M CB -0.310 32.366 32.600 0.126 0.000 1.300 345 M HN 0.228 nan 8.290 nan 0.000 0.411 346 G N -3.348 105.515 108.800 0.106 0.000 2.714 346 G HA2 0.513 4.474 3.960 0.002 0.000 0.292 346 G HA3 0.513 4.474 3.960 0.002 0.000 0.292 346 G C 0.184 175.155 174.900 0.118 0.000 1.308 346 G CA -0.383 44.778 45.100 0.101 0.000 0.964 346 G HN 0.738 nan 8.290 nan 0.000 0.484 347 G N -1.345 107.528 108.800 0.122 0.000 5.045 347 G HA2 -0.244 3.717 3.960 0.002 0.000 0.229 347 G HA3 -0.244 3.717 3.960 0.002 0.000 0.229 347 G C 1.740 176.710 174.900 0.115 0.000 1.440 347 G CA 1.823 46.964 45.100 0.068 0.000 0.936 347 G HN 2.079 nan 8.290 nan 0.000 0.690 348 V N -0.655 119.332 119.914 0.122 0.000 2.379 348 V HA 0.140 4.261 4.120 0.002 0.000 0.243 348 V C 2.203 178.484 176.094 0.313 0.000 1.035 348 V CA 2.668 65.209 62.300 0.401 0.000 1.035 348 V CB -0.753 31.288 31.823 0.362 0.000 0.673 348 V HN 0.438 nan 8.190 nan 0.000 0.457 349 N N 1.139 119.957 118.700 0.198 0.000 2.104 349 N HA -0.171 4.570 4.740 0.002 0.000 0.190 349 N C 1.881 177.481 175.510 0.150 0.000 1.024 349 N CA 2.240 55.377 53.050 0.146 0.000 0.853 349 N CB -0.374 38.183 38.487 0.115 0.000 1.008 349 N HN 0.742 nan 8.380 nan 0.000 0.424 350 E N -1.408 118.893 120.200 0.169 0.000 2.208 350 E HA -0.153 4.199 4.350 0.002 0.000 0.193 350 E C 1.388 178.083 176.600 0.158 0.000 0.988 350 E CA 0.383 56.867 56.400 0.139 0.000 0.828 350 E CB -0.104 29.673 29.700 0.129 0.000 0.763 350 E HN 0.466 nan 8.360 nan 0.000 0.478 351 Y N 1.172 121.562 120.300 0.151 0.000 2.220 351 Y HA -0.188 4.363 4.550 0.002 0.000 0.291 351 Y C 1.812 177.757 175.900 0.076 0.000 1.129 351 Y CA 0.991 59.184 58.100 0.154 0.000 1.161 351 Y CB -0.008 38.630 38.460 0.296 0.000 0.997 351 Y HN -0.061 nan 8.280 nan 0.000 0.522 352 L N 1.319 122.683 121.223 0.235 0.000 1.994 352 L HA -0.264 4.078 4.340 0.002 0.000 0.208 352 L C 2.516 179.381 176.870 -0.008 0.000 1.071 352 L CA 2.179 57.084 54.840 0.108 0.000 0.745 352 L CB -1.653 40.468 42.059 0.105 0.000 0.892 352 L HN 0.455 nan 8.230 nan 0.000 0.431 353 N N 0.207 118.912 118.700 0.010 0.000 2.120 353 N HA -0.232 4.510 4.740 0.002 0.000 0.188 353 N C 1.849 177.328 175.510 -0.051 0.000 1.024 353 N CA 1.494 54.536 53.050 -0.012 0.000 0.852 353 N CB 0.079 38.574 38.487 0.014 0.000 1.003 353 N HN 0.193 nan 8.380 nan 0.000 0.424 354 K N 0.341 120.693 120.400 -0.080 0.000 2.217 354 K HA 0.041 4.363 4.320 0.002 0.000 0.202 354 K C 1.312 177.806 176.600 -0.178 0.000 1.051 354 K CA 0.887 57.107 56.287 -0.113 0.000 0.952 354 K CB -0.044 32.390 32.500 -0.109 0.000 0.736 354 K HN 0.306 nan 8.250 nan 0.000 0.453 355 N N -0.733 117.806 118.700 -0.269 0.000 2.184 355 N HA -0.023 4.719 4.740 0.002 0.000 0.206 355 N C -0.634 174.787 175.510 -0.149 0.000 1.151 355 N CA 0.012 52.896 53.050 -0.276 0.000 0.878 355 N CB 0.561 38.725 38.487 -0.537 0.000 1.014 355 N HN -0.096 nan 8.380 nan 0.000 0.512 356 Q N -0.546 119.188 119.800 -0.109 0.000 2.481 356 Q HA -0.133 4.209 4.340 0.002 0.000 0.272 356 Q C -0.852 175.123 176.000 -0.042 0.000 1.157 356 Q CA 0.682 56.449 55.803 -0.060 0.000 0.935 356 Q CB -2.534 26.174 28.738 -0.050 0.000 1.338 356 Q HN 0.346 nan 8.270 nan 0.000 0.494 357 V N -0.912 118.981 119.914 -0.033 0.000 2.338 357 V HA 0.152 4.273 4.120 0.002 0.000 0.255 357 V C 1.375 177.472 176.094 0.006 0.000 1.082 357 V CA 0.233 62.538 62.300 0.008 0.000 0.951 357 V CB 0.478 32.350 31.823 0.082 0.000 1.102 357 V HN 0.259 nan 8.190 nan 0.000 0.489 358 E N 3.887 124.080 120.200 -0.011 0.000 2.476 358 E HA 0.187 4.538 4.350 0.002 0.000 0.199 358 E C 0.124 176.709 176.600 -0.026 0.000 1.021 358 E CA -0.384 56.004 56.400 -0.020 0.000 0.907 358 E CB 0.413 30.098 29.700 -0.025 0.000 0.974 358 E HN 0.474 nan 8.360 nan 0.000 0.489 359 L N 2.492 123.703 121.223 -0.020 0.000 2.422 359 L HA 0.184 4.526 4.340 0.002 0.000 0.256 359 L C 0.955 177.806 176.870 -0.033 0.000 1.202 359 L CA 0.087 54.915 54.840 -0.020 0.000 1.119 359 L CB 0.223 42.276 42.059 -0.010 0.000 1.383 359 L HN 0.202 nan 8.230 nan 0.000 0.411 360 L N 0.724 121.908 121.223 -0.066 0.000 2.551 360 L HA -0.035 4.307 4.340 0.002 0.000 0.228 360 L C 1.329 178.139 176.870 -0.100 0.000 1.153 360 L CA 1.281 56.032 54.840 -0.149 0.000 0.851 360 L CB 0.067 41.990 42.059 -0.228 0.000 0.959 360 L HN 0.432 nan 8.230 nan 0.000 0.451 361 D N -1.865 118.536 120.400 0.000 0.000 2.349 361 D HA -0.010 4.632 4.640 0.002 0.000 0.214 361 D C 1.606 177.949 176.300 0.073 0.000 1.063 361 D CA 0.560 54.611 54.000 0.084 0.000 0.847 361 D CB 0.767 41.610 40.800 0.073 0.000 0.933 361 D HN 0.243 nan 8.370 nan 0.000 0.513 362 T N 0.228 114.803 114.554 0.036 0.000 3.018 362 T HA -0.019 4.332 4.350 0.002 0.000 0.246 362 T C 1.802 176.515 174.700 0.021 0.000 1.026 362 T CA 0.405 62.521 62.100 0.027 0.000 1.081 362 T CB 0.530 69.405 68.868 0.012 0.000 0.970 362 T HN 0.156 nan 8.240 nan 0.000 0.475 363 K N 0.665 121.069 120.400 0.007 0.000 2.137 363 K HA 0.157 4.479 4.320 0.002 0.000 0.202 363 K C 0.863 177.442 176.600 -0.034 0.000 1.052 363 K CA 0.532 56.808 56.287 -0.019 0.000 0.961 363 K CB -0.143 32.339 32.500 -0.031 0.000 0.741 363 K HN 0.395 nan 8.250 nan 0.000 0.452 364 L N -0.237 120.988 121.223 0.003 0.000 2.277 364 L HA 0.619 4.960 4.340 0.002 0.000 0.254 364 L C -1.137 175.894 176.870 0.268 0.000 1.044 364 L CA -0.322 54.544 54.840 0.044 0.000 0.842 364 L CB 2.249 44.274 42.059 -0.057 0.000 1.422 364 L HN 0.239 nan 8.230 nan 0.000 0.422 365 T N -2.911 111.822 114.554 0.298 0.000 2.868 365 T HA 0.604 4.955 4.350 0.002 0.000 0.306 365 T C -2.561 172.053 174.700 -0.144 0.000 1.224 365 T CA -1.467 60.741 62.100 0.181 0.000 1.012 365 T CB 1.672 70.562 68.868 0.036 0.000 1.221 365 T HN 0.492 nan 8.240 nan 0.000 0.499 366 P HA -0.037 nan 4.420 nan 0.000 0.219 366 P C 0.959 178.209 177.300 -0.083 0.000 1.146 366 P CA 1.090 63.780 63.100 -0.685 0.000 0.808 366 P CB 0.086 31.244 31.700 -0.903 0.000 0.779 367 E N -0.300 119.945 120.200 0.074 0.000 2.072 367 E HA -0.176 4.175 4.350 0.002 0.000 0.191 367 E C 1.912 178.540 176.600 0.046 0.000 0.985 367 E CA 1.435 57.938 56.400 0.171 0.000 0.801 367 E CB -0.954 28.774 29.700 0.047 0.000 0.750 367 E HN 0.506 nan 8.360 nan 0.000 0.452 368 N N 0.725 119.440 118.700 0.025 0.000 2.207 368 N HA -0.121 4.620 4.740 0.002 0.000 0.182 368 N C 1.996 177.522 175.510 0.027 0.000 1.020 368 N CA 0.534 53.592 53.050 0.012 0.000 0.858 368 N CB -0.196 38.292 38.487 0.002 0.000 0.991 368 N HN 0.129 nan 8.380 nan 0.000 0.427 369 L N 1.184 122.447 121.223 0.066 0.000 2.093 369 L HA -0.023 4.319 4.340 0.002 0.000 0.208 369 L C 2.565 179.479 176.870 0.072 0.000 1.085 369 L CA 1.568 56.464 54.840 0.094 0.000 0.755 369 L CB -1.021 41.169 42.059 0.217 0.000 0.904 369 L HN 0.284 nan 8.230 nan 0.000 0.435 370 A N 0.205 123.083 122.820 0.097 0.000 1.917 370 A HA -0.207 4.114 4.320 0.002 0.000 0.219 370 A C 2.316 179.934 177.584 0.056 0.000 1.182 370 A CA 1.898 54.007 52.037 0.121 0.000 0.633 370 A CB -1.323 17.852 19.000 0.292 0.000 0.819 370 A HN 0.527 nan 8.150 nan 0.000 0.448 371 G N -0.907 107.906 108.800 0.023 0.000 2.484 371 G HA2 -0.276 3.685 3.960 0.002 0.000 0.215 371 G HA3 -0.276 3.685 3.960 0.002 0.000 0.215 371 G C 1.638 176.537 174.900 -0.001 0.000 1.219 371 G CA 1.343 46.442 45.100 -0.001 0.000 0.791 371 G HN 0.518 nan 8.290 nan 0.000 0.550 372 M N 0.521 120.111 119.600 -0.016 0.000 2.124 372 M HA -0.192 4.290 4.480 0.002 0.000 0.253 372 M C 2.357 178.635 176.300 -0.036 0.000 1.077 372 M CA 1.888 57.160 55.300 -0.047 0.000 1.085 372 M CB -0.314 32.231 32.600 -0.092 0.000 1.320 372 M HN 0.280 nan 8.290 nan 0.000 0.404 373 I N 0.402 120.969 120.570 -0.006 0.000 2.493 373 I HA -0.263 3.908 4.170 0.002 0.000 0.254 373 I C 2.225 178.405 176.117 0.104 0.000 1.160 373 I CA 1.635 62.992 61.300 0.096 0.000 1.445 373 I CB -1.316 36.784 38.000 0.166 0.000 1.086 373 I HN 0.549 nan 8.210 nan 0.000 0.433 374 K N 1.278 121.714 120.400 0.059 0.000 2.098 374 K HA -0.085 4.236 4.320 0.002 0.000 0.203 374 K C 2.182 178.807 176.600 0.041 0.000 1.051 374 K CA 0.585 56.901 56.287 0.047 0.000 0.957 374 K CB -0.531 31.984 32.500 0.025 0.000 0.738 374 K HN 0.093 nan 8.250 nan 0.000 0.447 375 L N 1.954 123.195 121.223 0.030 0.000 2.079 375 L HA -0.057 4.285 4.340 0.002 0.000 0.210 375 L C 2.144 179.040 176.870 0.042 0.000 1.081 375 L CA 1.451 56.306 54.840 0.025 0.000 0.752 375 L CB -0.123 41.942 42.059 0.010 0.000 0.896 375 L HN 0.236 nan 8.230 nan 0.000 0.433 376 I N -1.371 119.239 120.570 0.066 0.000 2.400 376 I HA -0.176 3.995 4.170 0.002 0.000 0.248 376 I C 2.386 178.564 176.117 0.102 0.000 1.109 376 I CA 0.929 62.292 61.300 0.104 0.000 1.425 376 I CB -0.272 37.838 38.000 0.183 0.000 1.094 376 I HN 0.256 nan 8.210 nan 0.000 0.425 377 E N 1.672 121.932 120.200 0.101 0.000 2.038 377 E HA -0.286 4.065 4.350 0.002 0.000 0.195 377 E C 1.602 178.233 176.600 0.051 0.000 1.000 377 E CA 2.268 58.717 56.400 0.081 0.000 0.803 377 E CB 0.005 29.753 29.700 0.079 0.000 0.750 377 E HN 0.644 nan 8.360 nan 0.000 0.448 378 D N -1.725 118.700 120.400 0.041 0.000 2.559 378 D HA 0.064 4.705 4.640 0.002 0.000 0.296 378 D C 1.837 178.152 176.300 0.024 0.000 1.118 378 D CA 0.671 54.688 54.000 0.028 0.000 0.967 378 D CB -0.989 39.824 40.800 0.022 0.000 1.607 378 D HN 0.234 nan 8.370 nan 0.000 0.493 379 G N 1.460 110.273 108.800 0.022 0.000 2.982 379 G HA2 -0.156 3.806 3.960 0.002 0.000 0.193 379 G HA3 -0.156 3.806 3.960 0.002 0.000 0.193 379 G C 0.887 175.798 174.900 0.018 0.000 1.431 379 G CA 2.562 47.672 45.100 0.017 0.000 0.787 379 G HN 0.581 nan 8.290 nan 0.000 0.720 380 T N -1.344 113.222 114.554 0.020 0.000 2.860 380 T HA 0.455 4.807 4.350 0.002 0.000 0.299 380 T C 1.368 176.085 174.700 0.029 0.000 1.045 380 T CA -0.076 62.037 62.100 0.021 0.000 1.071 380 T CB 1.187 70.067 68.868 0.020 0.000 0.985 380 T HN 0.267 nan 8.240 nan 0.000 0.537 381 M N 1.143 120.760 119.600 0.028 0.000 2.637 381 M HA 0.111 4.593 4.480 0.002 0.000 0.269 381 M C 1.385 177.712 176.300 0.045 0.000 1.154 381 M CA 0.889 56.209 55.300 0.032 0.000 1.071 381 M CB -0.555 32.060 32.600 0.025 0.000 1.132 381 M HN 0.676 nan 8.290 nan 0.000 0.512 382 S N -0.804 114.923 115.700 0.046 0.000 2.568 382 S HA 0.290 4.762 4.470 0.002 0.000 0.302 382 S C 0.890 175.536 174.600 0.076 0.000 1.082 382 S CA -0.168 58.068 58.200 0.060 0.000 1.009 382 S CB 1.381 64.608 63.200 0.046 0.000 1.069 382 S HN 0.595 nan 8.310 nan 0.000 0.500 383 S N 3.967 119.735 115.700 0.112 0.000 2.642 383 S HA -0.402 4.069 4.470 0.002 0.000 0.330 383 S C 1.899 176.572 174.600 0.122 0.000 1.309 383 S CA 2.429 60.722 58.200 0.155 0.000 1.141 383 S CB -1.400 61.908 63.200 0.179 0.000 1.210 383 S HN 0.866 nan 8.310 nan 0.000 0.440 384 K N 1.086 121.538 120.400 0.085 0.000 2.067 384 K HA -0.283 4.039 4.320 0.002 0.000 0.226 384 K C 2.061 178.706 176.600 0.074 0.000 1.046 384 K CA 2.612 58.942 56.287 0.072 0.000 0.967 384 K CB -0.849 31.682 32.500 0.051 0.000 0.749 384 K HN 0.663 nan 8.250 nan 0.000 0.456 385 I N 0.658 121.265 120.570 0.062 0.000 2.229 385 I HA -0.344 3.827 4.170 0.002 0.000 0.250 385 I C 2.280 178.425 176.117 0.046 0.000 1.096 385 I CA 1.499 62.828 61.300 0.049 0.000 1.358 385 I CB -0.338 37.686 38.000 0.040 0.000 1.047 385 I HN 0.408 nan 8.210 nan 0.000 0.422 386 A N 0.148 123.002 122.820 0.057 0.000 2.186 386 A HA -0.263 4.059 4.320 0.002 0.000 0.219 386 A C 2.243 179.849 177.584 0.036 0.000 1.159 386 A CA 1.687 53.725 52.037 0.001 0.000 0.680 386 A CB -0.527 18.458 19.000 -0.025 0.000 0.787 386 A HN 0.453 nan 8.150 nan 0.000 0.467 387 K N -0.323 120.125 120.400 0.080 0.000 2.000 387 K HA -0.228 4.094 4.320 0.002 0.000 0.218 387 K C 2.042 178.710 176.600 0.113 0.000 1.053 387 K CA 1.944 58.291 56.287 0.101 0.000 0.946 387 K CB -0.114 32.437 32.500 0.085 0.000 0.723 387 K HN 0.250 nan 8.250 nan 0.000 0.446 388 K N 0.688 121.137 120.400 0.082 0.000 2.354 388 K HA -0.001 4.320 4.320 0.002 0.000 0.194 388 K C 1.971 178.598 176.600 0.046 0.000 1.045 388 K CA 0.794 57.125 56.287 0.074 0.000 1.026 388 K CB 0.357 32.888 32.500 0.053 0.000 0.866 388 K HN 0.252 nan 8.250 nan 0.000 0.530 389 V N -0.173 119.761 119.914 0.034 0.000 2.392 389 V HA -0.215 3.906 4.120 0.002 0.000 0.249 389 V C 2.136 178.222 176.094 -0.013 0.000 1.059 389 V CA 1.544 63.844 62.300 0.001 0.000 1.051 389 V CB -1.066 30.752 31.823 -0.008 0.000 0.658 389 V HN 0.120 nan 8.190 nan 0.000 0.455 390 F N 2.739 122.596 119.950 -0.156 0.000 2.031 390 F HA 0.080 4.608 4.527 0.002 0.000 0.295 390 F C 0.241 175.900 175.800 -0.235 0.000 1.133 390 F CA 1.968 59.832 58.000 -0.226 0.000 1.188 390 F CB -1.808 37.036 39.000 -0.260 0.000 0.974 390 F HN 0.222 nan 8.300 nan 0.000 0.473 391 P HA -0.212 nan 4.420 nan 0.000 0.214 391 P C 1.719 178.868 177.300 -0.252 0.000 1.169 391 P CA 2.318 65.271 63.100 -0.245 0.000 0.908 391 P CB -0.131 31.646 31.700 0.128 0.000 0.791 392 E N -0.712 119.410 120.200 -0.129 0.000 2.038 392 E HA -0.207 4.144 4.350 0.002 0.000 0.195 392 E C 1.975 178.475 176.600 -0.167 0.000 1.000 392 E CA 1.170 57.508 56.400 -0.103 0.000 0.803 392 E CB -0.954 28.711 29.700 -0.058 0.000 0.750 392 E HN 0.131 nan 8.360 nan 0.000 0.448 393 L N 0.339 121.437 121.223 -0.209 0.000 2.261 393 L HA -0.145 4.197 4.340 0.002 0.000 0.216 393 L C 1.967 178.646 176.870 -0.318 0.000 1.114 393 L CA 1.906 56.614 54.840 -0.219 0.000 0.777 393 L CB -0.158 41.784 42.059 -0.195 0.000 0.910 393 L HN 0.027 nan 8.230 nan 0.000 0.440 394 A N -1.001 121.508 122.820 -0.518 0.000 1.924 394 A HA 0.404 4.725 4.320 0.002 0.000 0.211 394 A C 2.207 179.598 177.584 -0.321 0.000 1.198 394 A CA 0.740 52.407 52.037 -0.616 0.000 0.657 394 A CB -0.578 17.635 19.000 -1.312 0.000 0.852 394 A HN 0.468 nan 8.150 nan 0.000 0.454 395 A N -1.758 120.937 122.820 -0.208 0.000 2.303 395 A HA 0.311 4.632 4.320 0.002 0.000 0.217 395 A C 1.832 179.386 177.584 -0.051 0.000 1.205 395 A CA 0.455 52.458 52.037 -0.057 0.000 0.875 395 A CB 0.159 19.192 19.000 0.055 0.000 0.910 395 A HN 0.238 nan 8.150 nan 0.000 0.501 396 K N -0.649 119.705 120.400 -0.076 0.000 2.378 396 K HA 0.239 4.560 4.320 0.002 0.000 0.222 396 K C 1.450 178.021 176.600 -0.049 0.000 1.178 396 K CA 1.018 57.275 56.287 -0.050 0.000 0.827 396 K CB -0.586 31.888 32.500 -0.044 0.000 1.412 396 K HN 0.284 nan 8.250 nan 0.000 0.443 397 G N -0.749 108.014 108.800 -0.061 0.000 3.022 397 G HA2 0.366 4.327 3.960 0.002 0.000 0.157 397 G HA3 0.366 4.327 3.960 0.002 0.000 0.157 397 G C 0.660 175.532 174.900 -0.046 0.000 1.468 397 G CA 0.442 45.513 45.100 -0.048 0.000 1.058 397 G HN 0.356 nan 8.290 nan 0.000 0.581 398 G N -1.217 107.559 108.800 -0.041 0.000 2.578 398 G HA2 0.253 4.214 3.960 0.002 0.000 0.184 398 G HA3 0.253 4.214 3.960 0.002 0.000 0.184 398 G C -0.131 174.749 174.900 -0.034 0.000 1.289 398 G CA 0.244 45.324 45.100 -0.033 0.000 0.847 398 G HN 0.663 nan 8.290 nan 0.000 0.880 399 N N -0.446 118.232 118.700 -0.036 0.000 2.425 399 N HA 0.532 5.273 4.740 0.002 0.000 0.289 399 N C 0.356 175.845 175.510 -0.036 0.000 1.074 399 N CA 0.101 53.130 53.050 -0.034 0.000 0.905 399 N CB 1.793 40.261 38.487 -0.030 0.000 1.586 399 N HN 0.016 nan 8.380 nan 0.000 0.490 400 A N 3.230 126.028 122.820 -0.037 0.000 2.251 400 A HA 0.098 4.419 4.320 0.002 0.000 0.209 400 A C 1.001 178.570 177.584 -0.025 0.000 1.187 400 A CA 0.315 52.331 52.037 -0.036 0.000 0.823 400 A CB -0.231 18.744 19.000 -0.042 0.000 0.846 400 A HN 0.544 nan 8.150 nan 0.000 0.486 401 K N 0.032 120.419 120.400 -0.022 0.000 2.969 401 K HA 0.189 4.510 4.320 0.002 0.000 0.222 401 K C 0.669 177.259 176.600 -0.017 0.000 1.172 401 K CA -0.036 56.241 56.287 -0.016 0.000 1.192 401 K CB -0.012 32.478 32.500 -0.016 0.000 1.111 401 K HN 0.405 nan 8.250 nan 0.000 0.457 402 Q N -0.120 119.670 119.800 -0.018 0.000 1.925 402 Q HA 0.142 4.484 4.340 0.002 0.000 0.211 402 Q C 1.084 177.074 176.000 -0.015 0.000 0.698 402 Q CA 0.113 55.906 55.803 -0.017 0.000 0.840 402 Q CB 0.535 29.261 28.738 -0.020 0.000 1.218 402 Q HN 0.436 nan 8.270 nan 0.000 0.432 403 I N 0.701 121.261 120.570 -0.017 0.000 2.731 403 I HA -0.047 4.124 4.170 0.002 0.000 0.260 403 I C 2.182 178.293 176.117 -0.009 0.000 1.138 403 I CA 0.434 61.725 61.300 -0.015 0.000 1.461 403 I CB 0.076 38.064 38.000 -0.021 0.000 1.128 403 I HN 0.130 nan 8.210 nan 0.000 0.438 404 M N -0.036 119.559 119.600 -0.008 0.000 2.213 404 M HA -0.226 4.255 4.480 0.002 0.000 0.263 404 M C 2.006 178.305 176.300 -0.002 0.000 1.062 404 M CA 1.782 57.081 55.300 -0.003 0.000 1.105 404 M CB -0.439 32.160 32.600 -0.001 0.000 1.385 404 M HN 0.198 nan 8.290 nan 0.000 0.417 405 E N 0.964 121.161 120.200 -0.005 0.000 2.024 405 E HA -0.140 4.212 4.350 0.002 0.000 0.190 405 E C 1.003 177.600 176.600 -0.005 0.000 0.974 405 E CA 1.008 57.405 56.400 -0.004 0.000 0.810 405 E CB 0.184 29.881 29.700 -0.006 0.000 0.775 405 E HN 0.282 nan 8.360 nan 0.000 0.453 406 D N 0.542 120.938 120.400 -0.007 0.000 2.411 406 D HA -0.029 4.612 4.640 0.002 0.000 0.226 406 D C 0.005 176.303 176.300 -0.005 0.000 0.988 406 D CA 0.502 54.498 54.000 -0.007 0.000 0.938 406 D CB 0.056 40.850 40.800 -0.009 0.000 0.883 406 D HN 0.031 nan 8.370 nan 0.000 0.525 407 N N 0.000 118.698 118.700 -0.003 0.000 1.763 407 N HA 0.000 4.741 4.740 0.002 0.000 0.220 407 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 407 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 407 N HN 0.000 nan 8.380 nan 0.000 0.667