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 3daq_1_B DATA FIRST_RESID 2 DATA SEQUENCE THLFEGVGVA LTTPFTNNKV NLEALKAHVN FLLENNAQAI IVNGTTAESP DATA SEQUENCE TLTTDEKELI LKTVIDLVDK RVPVIAGTGT NDTEKSIQAS IQAKALGADA DATA SEQUENCE IMLITPYYNK TNQRGLVKHF EAIADAVKLP VVLYNVPSRT NMTIEPETVE DATA SEQUENCE ILSQHPYIVA LKDATNDFEY LEEVKKRIDT NSFALYSGND DNVVEYYQRG DATA SEQUENCE GQGVISVIAN VIPKEFQALY DAQQSGLDIQ DQFKPIGTLL SALSVDINPI DATA SEQUENCE PIKALTSYLG FGNYELRLPL VSLEDTDTKV LREAYDTFKA GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.654 174.700 -0.076 0.000 1.109 2 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 3 H N 1.519 120.585 119.070 -0.006 0.000 2.871 3 H HA 0.218 4.774 4.556 0.000 0.000 0.355 3 H C 1.518 176.863 175.328 0.028 0.000 1.092 3 H CA -0.466 55.570 56.048 -0.020 0.000 1.420 3 H CB 0.721 30.442 29.762 -0.069 0.000 1.400 3 H HN 0.451 nan 8.280 nan 0.000 0.604 4 L N 1.752 123.096 121.223 0.202 0.000 2.043 4 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 4 L C 0.257 177.311 176.870 0.308 0.000 1.075 4 L CA 1.442 56.417 54.840 0.225 0.000 0.752 4 L CB -0.155 42.069 42.059 0.276 0.000 0.891 4 L HN 0.538 nan 8.230 nan 0.000 0.432 5 F N -3.525 116.488 119.950 0.104 0.000 2.773 5 F HA 0.617 5.143 4.527 -0.000 0.000 0.314 5 F C -1.141 174.709 175.800 0.082 0.000 1.160 5 F CA -1.342 56.675 58.000 0.028 0.000 0.920 5 F CB 1.174 40.113 39.000 -0.101 0.000 1.323 5 F HN -0.314 nan 8.300 nan 0.000 0.457 6 E N 0.638 120.864 120.200 0.043 0.000 2.343 6 E HA 0.638 4.988 4.350 -0.000 0.000 0.270 6 E C -0.035 176.382 176.600 -0.304 0.000 0.895 6 E CA -0.570 55.731 56.400 -0.166 0.000 0.767 6 E CB 2.251 31.934 29.700 -0.028 0.000 1.248 6 E HN 1.257 nan 8.360 nan 0.000 0.440 7 G N 0.305 108.550 108.800 -0.926 0.000 2.481 7 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.230 7 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.230 7 G C -0.812 173.964 174.900 -0.206 0.000 1.210 7 G CA -0.447 43.993 45.100 -1.100 0.000 0.936 7 G HN 0.458 nan 8.290 nan 0.000 0.583 8 V N 2.511 122.381 119.914 -0.073 0.000 2.334 8 V HA 0.605 4.725 4.120 -0.000 0.000 0.267 8 V C 1.264 177.298 176.094 -0.101 0.000 1.040 8 V CA 0.404 62.732 62.300 0.048 0.000 0.866 8 V CB 0.499 32.404 31.823 0.136 0.000 1.019 8 V HN 1.467 nan 8.190 nan 0.000 0.468 9 G N 3.870 112.555 108.800 -0.192 0.000 2.420 9 G HA2 0.533 4.493 3.960 -0.000 0.000 0.284 9 G HA3 0.533 4.493 3.960 -0.000 0.000 0.284 9 G C -0.667 174.079 174.900 -0.256 0.000 1.177 9 G CA -0.377 44.410 45.100 -0.523 0.000 0.841 9 G HN 0.524 nan 8.290 nan 0.000 0.527 10 V N 1.335 121.086 119.914 -0.273 0.000 2.394 10 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 10 V C 0.710 176.694 176.094 -0.183 0.000 1.031 10 V CA -0.819 61.371 62.300 -0.183 0.000 0.881 10 V CB 1.375 33.084 31.823 -0.190 0.000 0.982 10 V HN 0.982 nan 8.190 nan 0.000 0.451 11 A N 5.778 128.516 122.820 -0.136 0.000 2.805 11 A HA 0.458 4.778 4.320 -0.000 0.000 0.301 11 A C -0.259 177.269 177.584 -0.094 0.000 1.557 11 A CA -0.190 51.774 52.037 -0.122 0.000 1.254 11 A CB -0.513 18.426 19.000 -0.101 0.000 1.114 11 A HN 0.802 nan 8.150 nan 0.000 0.553 12 L N 3.728 124.883 121.223 -0.114 0.000 2.455 12 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 12 L C 1.129 177.970 176.870 -0.049 0.000 1.174 12 L CA 0.694 55.473 54.840 -0.102 0.000 0.869 12 L CB 0.373 42.343 42.059 -0.148 0.000 1.130 12 L HN 0.722 nan 8.230 nan 0.000 0.474 13 T N 1.129 115.690 114.554 0.011 0.000 2.813 13 T HA 0.303 4.653 4.350 -0.000 0.000 0.297 13 T C 0.237 174.893 174.700 -0.074 0.000 1.036 13 T CA -0.665 61.425 62.100 -0.016 0.000 1.044 13 T CB 0.384 69.254 68.868 0.002 0.000 0.993 13 T HN 0.681 nan 8.240 nan 0.000 0.535 14 T N 3.788 118.233 114.554 -0.182 0.000 2.756 14 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 14 T C -2.551 171.840 174.700 -0.514 0.000 0.985 14 T CA -1.092 60.795 62.100 -0.354 0.000 0.955 14 T CB 1.164 69.735 68.868 -0.495 0.000 0.930 14 T HN 0.531 nan 8.240 nan 0.000 0.451 15 P HA 0.456 nan 4.420 nan 0.000 0.287 15 P C -1.163 175.964 177.300 -0.289 0.000 1.281 15 P CA -0.556 62.399 63.100 -0.240 0.000 0.781 15 P CB 0.430 32.084 31.700 -0.076 0.000 0.903 16 F N 1.000 120.970 119.950 0.033 0.000 2.469 16 F HA 0.474 5.001 4.527 0.000 0.000 0.332 16 F C 0.779 176.592 175.800 0.022 0.000 1.103 16 F CA -0.270 57.744 58.000 0.023 0.000 0.979 16 F CB 1.847 40.856 39.000 0.015 0.000 1.137 16 F HN 0.100 nan 8.300 nan 0.000 0.463 17 T N 3.429 118.121 114.554 0.230 0.000 2.890 17 T HA 0.252 4.602 4.350 -0.000 0.000 0.295 17 T C -0.451 174.304 174.700 0.091 0.000 0.993 17 T CA -0.883 61.292 62.100 0.126 0.000 0.979 17 T CB 0.707 69.625 68.868 0.083 0.000 0.967 17 T HN 0.579 nan 8.240 nan 0.000 0.441 18 N N 3.612 122.342 118.700 0.050 0.000 2.725 18 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 18 N C 0.493 175.992 175.510 -0.019 0.000 1.031 18 N CA 1.056 54.111 53.050 0.008 0.000 0.720 18 N CB -1.185 37.308 38.487 0.009 0.000 0.930 18 N HN 1.059 nan 8.380 nan 0.000 0.543 19 N N -1.389 117.274 118.700 -0.062 0.000 2.714 19 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 19 N C -0.500 174.951 175.510 -0.098 0.000 1.117 19 N CA 1.364 54.279 53.050 -0.224 0.000 0.719 19 N CB -0.278 38.076 38.487 -0.222 0.000 1.081 19 N HN 0.593 nan 8.380 nan 0.000 0.557 20 K N 0.602 121.062 120.400 0.100 0.000 2.324 20 K HA 0.382 4.702 4.320 -0.000 0.000 0.253 20 K C -0.163 176.623 176.600 0.309 0.000 0.932 20 K CA -0.670 55.717 56.287 0.166 0.000 0.799 20 K CB 1.813 34.366 32.500 0.088 0.000 1.154 20 K HN -0.053 nan 8.250 nan 0.000 0.425 21 V N 4.016 124.101 119.914 0.285 0.000 2.540 21 V HA -0.057 4.063 4.120 -0.000 0.000 0.297 21 V C 0.401 176.546 176.094 0.086 0.000 1.024 21 V CA -0.050 62.345 62.300 0.159 0.000 1.105 21 V CB 0.376 32.250 31.823 0.085 0.000 0.938 21 V HN 0.694 nan 8.190 nan 0.000 0.482 22 N N 5.183 123.912 118.700 0.048 0.000 2.558 22 N HA 0.246 4.986 4.740 -0.000 0.000 0.233 22 N C 0.723 176.247 175.510 0.023 0.000 1.038 22 N CA -0.163 52.913 53.050 0.043 0.000 0.934 22 N CB 1.027 39.545 38.487 0.051 0.000 1.175 22 N HN 0.647 nan 8.380 nan 0.000 0.512 23 L N 2.158 123.396 121.223 0.024 0.000 2.141 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 23 L C 1.544 178.428 176.870 0.023 0.000 1.094 23 L CA 0.984 55.833 54.840 0.015 0.000 0.763 23 L CB 0.004 42.072 42.059 0.015 0.000 0.908 23 L HN 0.417 nan 8.230 nan 0.000 0.437 24 E N 0.502 120.721 120.200 0.033 0.000 2.051 24 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 24 E C 2.298 178.940 176.600 0.069 0.000 0.991 24 E CA 1.433 57.859 56.400 0.043 0.000 0.799 24 E CB -0.340 29.383 29.700 0.039 0.000 0.748 24 E HN 0.426 nan 8.360 nan 0.000 0.449 25 A N 0.528 123.395 122.820 0.078 0.000 1.930 25 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 25 A C 2.141 179.785 177.584 0.100 0.000 1.175 25 A CA 1.109 53.230 52.037 0.140 0.000 0.627 25 A CB -0.594 18.478 19.000 0.121 0.000 0.815 25 A HN 0.264 nan 8.150 nan 0.000 0.443 26 L N -0.076 121.166 121.223 0.032 0.000 2.017 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 26 L C 2.206 179.067 176.870 -0.015 0.000 1.073 26 L CA 2.351 57.186 54.840 -0.008 0.000 0.745 26 L CB -0.492 41.550 42.059 -0.027 0.000 0.894 26 L HN 0.339 nan 8.230 nan 0.000 0.432 27 K N -0.614 119.791 120.400 0.007 0.000 2.057 27 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 27 K C 2.112 178.730 176.600 0.030 0.000 1.050 27 K CA 1.301 57.592 56.287 0.007 0.000 0.935 27 K CB -0.435 32.076 32.500 0.018 0.000 0.715 27 K HN 0.477 nan 8.250 nan 0.000 0.439 28 A N 0.905 123.778 122.820 0.089 0.000 1.902 28 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 28 A C 1.990 179.643 177.584 0.114 0.000 1.181 28 A CA 1.543 53.690 52.037 0.183 0.000 0.623 28 A CB -0.819 18.367 19.000 0.310 0.000 0.818 28 A HN 0.428 nan 8.150 nan 0.000 0.443 29 H N -0.742 118.099 119.070 -0.381 0.000 2.321 29 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 29 H C 2.044 177.184 175.328 -0.314 0.000 1.087 29 H CA 1.508 56.995 56.048 -0.935 0.000 1.319 29 H CB 0.159 29.301 29.762 -1.034 0.000 1.379 29 H HN 0.246 nan 8.280 nan 0.000 0.501 30 V N 1.561 121.343 119.914 -0.220 0.000 2.332 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 30 V C 2.154 178.185 176.094 -0.106 0.000 1.055 30 V CA 1.844 64.019 62.300 -0.209 0.000 1.038 30 V CB -0.518 31.215 31.823 -0.150 0.000 0.651 30 V HN 0.524 nan 8.190 nan 0.000 0.450 31 N N -0.201 118.487 118.700 -0.020 0.000 2.149 31 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 31 N C 1.650 177.207 175.510 0.078 0.000 1.019 31 N CA 1.670 54.738 53.050 0.030 0.000 0.857 31 N CB -0.496 38.033 38.487 0.070 0.000 0.997 31 N HN 0.583 nan 8.380 nan 0.000 0.426 32 F N 1.399 121.340 119.950 -0.017 0.000 2.134 32 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 32 F C 1.953 177.743 175.800 -0.017 0.000 1.097 32 F CA 1.003 59.031 58.000 0.046 0.000 1.264 32 F CB -0.278 38.828 39.000 0.176 0.000 1.001 32 F HN -0.055 nan 8.300 nan 0.000 0.479 33 L N -0.182 120.929 121.223 -0.188 0.000 2.056 33 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 33 L C 2.493 179.214 176.870 -0.249 0.000 1.078 33 L CA 1.091 55.744 54.840 -0.312 0.000 0.749 33 L CB -0.811 41.077 42.059 -0.285 0.000 0.901 33 L HN 0.224 nan 8.230 nan 0.000 0.433 34 L N -0.261 120.859 121.223 -0.171 0.000 2.046 34 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 34 L C 2.633 179.435 176.870 -0.114 0.000 1.077 34 L CA 1.093 55.857 54.840 -0.126 0.000 0.747 34 L CB -0.455 41.551 42.059 -0.088 0.000 0.896 34 L HN 0.248 nan 8.230 nan 0.000 0.432 35 E N 0.574 120.707 120.200 -0.111 0.000 2.204 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 35 E C 1.169 177.692 176.600 -0.127 0.000 0.990 35 E CA 1.158 57.506 56.400 -0.088 0.000 0.821 35 E CB -0.020 29.655 29.700 -0.041 0.000 0.750 35 E HN 0.357 nan 8.360 nan 0.000 0.477 36 N N 0.783 119.348 118.700 -0.225 0.000 2.328 36 N HA 0.084 4.824 4.740 -0.000 0.000 0.247 36 N C -0.717 174.707 175.510 -0.144 0.000 1.165 36 N CA 0.162 53.081 53.050 -0.219 0.000 0.873 36 N CB 0.466 38.703 38.487 -0.417 0.000 1.125 36 N HN 0.127 nan 8.380 nan 0.000 0.513 37 N N -0.271 118.362 118.700 -0.111 0.000 2.882 37 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 37 N C -0.023 175.443 175.510 -0.074 0.000 1.079 37 N CA 0.629 53.639 53.050 -0.067 0.000 0.800 37 N CB -1.621 36.851 38.487 -0.024 0.000 1.124 37 N HN 0.353 nan 8.380 nan 0.000 0.557 38 A N 0.366 123.115 122.820 -0.118 0.000 2.531 38 A HA 0.115 4.435 4.320 -0.000 0.000 0.236 38 A C 1.368 178.861 177.584 -0.151 0.000 1.062 38 A CA 0.554 52.507 52.037 -0.141 0.000 0.760 38 A CB 0.355 19.242 19.000 -0.187 0.000 0.995 38 A HN 0.202 nan 8.150 nan 0.000 0.501 39 Q N -0.129 119.555 119.800 -0.194 0.000 2.352 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.212 39 Q C 0.208 175.977 176.000 -0.385 0.000 0.888 39 Q CA 1.075 56.763 55.803 -0.191 0.000 0.934 39 Q CB 0.545 29.242 28.738 -0.067 0.000 1.093 39 Q HN 1.016 nan 8.270 nan 0.000 0.523 40 A N 0.507 122.995 122.820 -0.554 0.000 2.599 40 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 40 A C -1.600 175.687 177.584 -0.496 0.000 1.055 40 A CA -0.627 51.011 52.037 -0.665 0.000 0.683 40 A CB 0.992 19.146 19.000 -1.410 0.000 1.278 40 A HN 0.041 nan 8.150 nan 0.000 0.412 41 I N 1.699 122.048 120.570 -0.369 0.000 2.418 41 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 41 I C -1.031 174.937 176.117 -0.249 0.000 1.008 41 I CA -0.565 60.564 61.300 -0.286 0.000 1.104 41 I CB 1.071 38.938 38.000 -0.223 0.000 1.264 41 I HN 0.464 nan 8.210 nan 0.000 0.438 42 I N 7.191 127.618 120.570 -0.237 0.000 2.312 42 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 42 I C 0.192 176.227 176.117 -0.137 0.000 1.008 42 I CA -0.351 60.838 61.300 -0.185 0.000 1.226 42 I CB 1.414 39.294 38.000 -0.200 0.000 1.371 42 I HN 0.149 nan 8.210 nan 0.000 0.468 43 V N 6.379 126.233 119.914 -0.101 0.000 2.547 43 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 43 V C 0.425 176.493 176.094 -0.043 0.000 1.040 43 V CA -0.901 61.353 62.300 -0.077 0.000 0.913 43 V CB 1.334 33.115 31.823 -0.070 0.000 0.992 43 V HN 0.907 nan 8.190 nan 0.000 0.449 44 N N 1.570 120.250 118.700 -0.032 0.000 2.754 44 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 44 N C 0.489 176.011 175.510 0.020 0.000 1.093 44 N CA 0.447 53.496 53.050 -0.001 0.000 0.699 44 N CB -0.580 37.915 38.487 0.013 0.000 1.016 44 N HN 0.957 nan 8.380 nan 0.000 0.552 45 G N -0.725 108.077 108.800 0.004 0.000 2.543 45 G HA2 0.323 4.283 3.960 -0.000 0.000 0.267 45 G HA3 0.323 4.283 3.960 -0.000 0.000 0.267 45 G C 1.026 175.955 174.900 0.049 0.000 1.406 45 G CA 0.285 45.404 45.100 0.031 0.000 1.048 45 G HN 0.106 nan 8.290 nan 0.000 0.548 46 T N 0.128 114.733 114.554 0.085 0.000 2.720 46 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 46 T C 2.450 177.172 174.700 0.037 0.000 1.037 46 T CA 2.042 64.187 62.100 0.075 0.000 1.144 46 T CB -0.433 68.512 68.868 0.127 0.000 0.864 46 T HN 0.393 nan 8.240 nan 0.000 0.444 47 T N 1.592 116.157 114.554 0.019 0.000 2.995 47 T HA 0.184 4.534 4.350 -0.000 0.000 0.269 47 T C 2.136 176.836 174.700 -0.000 0.000 1.091 47 T CA 0.763 62.866 62.100 0.006 0.000 1.128 47 T CB -0.274 68.586 68.868 -0.013 0.000 0.891 47 T HN 0.429 nan 8.240 nan 0.000 0.492 48 A N 0.983 123.800 122.820 -0.006 0.000 2.238 48 A HA 0.158 4.478 4.320 -0.000 0.000 0.208 48 A C 0.759 178.349 177.584 0.010 0.000 1.177 48 A CA 0.269 52.292 52.037 -0.022 0.000 0.804 48 A CB -0.375 18.608 19.000 -0.029 0.000 0.823 48 A HN 0.578 nan 8.150 nan 0.000 0.482 49 E N -0.734 119.492 120.200 0.043 0.000 2.513 49 E HA -0.228 4.122 4.350 -0.000 0.000 0.257 49 E C 1.140 177.790 176.600 0.082 0.000 1.098 49 E CA 0.389 56.837 56.400 0.080 0.000 0.752 49 E CB -2.167 27.627 29.700 0.156 0.000 1.324 49 E HN 0.890 nan 8.360 nan 0.000 0.403 50 S N -0.767 114.969 115.700 0.060 0.000 2.387 50 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 50 S C -0.616 174.027 174.600 0.071 0.000 1.035 50 S CA 1.286 59.526 58.200 0.066 0.000 1.014 50 S CB -0.706 62.534 63.200 0.067 0.000 0.836 50 S HN 0.184 nan 8.310 nan 0.000 0.466 51 P HA -0.004 nan 4.420 nan 0.000 0.225 51 P C 1.355 178.688 177.300 0.055 0.000 1.148 51 P CA 1.657 64.790 63.100 0.055 0.000 0.779 51 P CB -0.344 31.368 31.700 0.019 0.000 0.780 52 T N -5.406 109.185 114.554 0.063 0.000 3.044 52 T HA 0.233 4.583 4.350 -0.000 0.000 0.260 52 T C 0.481 175.226 174.700 0.076 0.000 1.019 52 T CA -0.179 61.954 62.100 0.055 0.000 0.921 52 T CB -0.513 68.379 68.868 0.040 0.000 1.053 52 T HN -0.095 nan 8.240 nan 0.000 0.533 53 L N 3.341 124.625 121.223 0.101 0.000 2.395 53 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 53 L C 1.153 178.068 176.870 0.075 0.000 1.133 53 L CA -0.878 54.029 54.840 0.112 0.000 0.812 53 L CB 0.977 43.102 42.059 0.110 0.000 1.125 53 L HN 0.291 nan 8.230 nan 0.000 0.452 54 T N -2.022 112.573 114.554 0.068 0.000 2.828 54 T HA 0.071 4.421 4.350 -0.000 0.000 0.290 54 T C 1.137 175.866 174.700 0.048 0.000 1.019 54 T CA -0.507 61.622 62.100 0.049 0.000 1.031 54 T CB 1.132 70.025 68.868 0.041 0.000 1.001 54 T HN 0.632 nan 8.240 nan 0.000 0.531 55 T N 1.057 115.634 114.554 0.040 0.000 2.746 55 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 55 T C 1.487 176.206 174.700 0.032 0.000 1.039 55 T CA 1.584 63.706 62.100 0.036 0.000 1.142 55 T CB -0.521 68.366 68.868 0.031 0.000 0.866 55 T HN 0.674 nan 8.240 nan 0.000 0.444 56 D N 0.995 121.413 120.400 0.030 0.000 2.117 56 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 56 D C 2.224 178.543 176.300 0.032 0.000 0.987 56 D CA 0.970 54.986 54.000 0.027 0.000 0.829 56 D CB -0.225 40.591 40.800 0.025 0.000 0.961 56 D HN 0.529 nan 8.370 nan 0.000 0.460 57 E N 0.624 120.850 120.200 0.043 0.000 2.051 57 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 57 E C 2.059 178.682 176.600 0.037 0.000 0.991 57 E CA 0.879 57.310 56.400 0.052 0.000 0.799 57 E CB 0.051 29.801 29.700 0.084 0.000 0.748 57 E HN 0.239 nan 8.360 nan 0.000 0.449 58 K N 0.862 121.285 120.400 0.038 0.000 2.032 58 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 58 K C 2.112 178.722 176.600 0.016 0.000 1.048 58 K CA 1.492 57.795 56.287 0.027 0.000 0.927 58 K CB -0.081 32.439 32.500 0.034 0.000 0.712 58 K HN 0.143 nan 8.250 nan 0.000 0.441 59 E N 0.591 120.802 120.200 0.018 0.000 2.106 59 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 59 E C 1.996 178.600 176.600 0.007 0.000 0.984 59 E CA 0.743 57.150 56.400 0.011 0.000 0.806 59 E CB -0.049 29.659 29.700 0.013 0.000 0.750 59 E HN 0.106 nan 8.360 nan 0.000 0.458 60 L N 1.156 122.385 121.223 0.010 0.000 2.027 60 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 60 L C 2.033 178.902 176.870 -0.001 0.000 1.074 60 L CA 1.493 56.337 54.840 0.007 0.000 0.745 60 L CB -0.276 41.792 42.059 0.015 0.000 0.898 60 L HN 0.087 nan 8.230 nan 0.000 0.433 61 I N -1.121 119.447 120.570 -0.004 0.000 2.179 61 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 61 I C 2.367 178.469 176.117 -0.025 0.000 1.088 61 I CA 1.280 62.569 61.300 -0.019 0.000 1.357 61 I CB -0.428 37.556 38.000 -0.026 0.000 1.051 61 I HN 0.331 nan 8.210 nan 0.000 0.409 62 L N 1.205 122.417 121.223 -0.019 0.000 2.017 62 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 62 L C 2.489 179.345 176.870 -0.023 0.000 1.073 62 L CA 1.943 56.769 54.840 -0.023 0.000 0.745 62 L CB -0.747 41.303 42.059 -0.014 0.000 0.894 62 L HN 0.126 nan 8.230 nan 0.000 0.432 63 K N -1.438 118.953 120.400 -0.014 0.000 2.063 63 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 63 K C 1.842 178.432 176.600 -0.016 0.000 1.048 63 K CA 1.987 58.267 56.287 -0.013 0.000 0.928 63 K CB -0.240 32.257 32.500 -0.006 0.000 0.713 63 K HN 0.422 nan 8.250 nan 0.000 0.442 64 T N 0.737 115.281 114.554 -0.017 0.000 2.746 64 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 64 T C 1.882 176.564 174.700 -0.030 0.000 1.039 64 T CA 1.474 63.563 62.100 -0.019 0.000 1.142 64 T CB -0.133 68.725 68.868 -0.017 0.000 0.866 64 T HN 0.022 nan 8.240 nan 0.000 0.444 65 V N 1.229 121.119 119.914 -0.041 0.000 2.307 65 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 65 V C 2.392 178.455 176.094 -0.052 0.000 1.045 65 V CA 1.309 63.575 62.300 -0.057 0.000 1.024 65 V CB -0.616 31.163 31.823 -0.074 0.000 0.651 65 V HN 0.462 nan 8.190 nan 0.000 0.449 66 I N 0.345 120.889 120.570 -0.042 0.000 2.163 66 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 66 I C 2.272 178.371 176.117 -0.030 0.000 1.085 66 I CA 1.806 63.085 61.300 -0.036 0.000 1.347 66 I CB -0.476 37.508 38.000 -0.026 0.000 1.044 66 I HN 0.321 nan 8.210 nan 0.000 0.408 67 D N 0.362 120.748 120.400 -0.024 0.000 2.144 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 67 D C 1.952 178.240 176.300 -0.020 0.000 0.978 67 D CA 0.973 54.962 54.000 -0.018 0.000 0.833 67 D CB -0.202 40.590 40.800 -0.013 0.000 0.961 67 D HN 0.163 nan 8.370 nan 0.000 0.470 68 L N 0.384 121.592 121.223 -0.025 0.000 2.044 68 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 68 L C 2.153 179.004 176.870 -0.032 0.000 1.075 68 L CA 1.259 56.084 54.840 -0.026 0.000 0.747 68 L CB -0.452 41.588 42.059 -0.030 0.000 0.903 68 L HN -0.135 nan 8.230 nan 0.000 0.435 69 V N -0.307 119.581 119.914 -0.044 0.000 2.427 69 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 69 V C 0.829 176.901 176.094 -0.038 0.000 1.051 69 V CA 1.184 63.453 62.300 -0.051 0.000 1.048 69 V CB -0.899 30.883 31.823 -0.068 0.000 0.666 69 V HN 0.694 nan 8.190 nan 0.000 0.456 70 D N 0.840 121.222 120.400 -0.030 0.000 2.916 70 D HA -0.255 4.385 4.640 -0.000 0.000 0.211 70 D C 0.814 177.102 176.300 -0.020 0.000 1.260 70 D CA 0.799 54.786 54.000 -0.021 0.000 0.711 70 D CB -0.705 40.086 40.800 -0.015 0.000 0.915 70 D HN 0.484 nan 8.370 nan 0.000 0.391 71 K N -0.580 119.806 120.400 -0.024 0.000 3.512 71 K HA -0.245 4.075 4.320 -0.000 0.000 0.309 71 K C 1.537 178.125 176.600 -0.021 0.000 1.350 71 K CA 1.330 57.606 56.287 -0.018 0.000 0.960 71 K CB -1.642 30.853 32.500 -0.009 0.000 1.290 71 K HN 0.566 nan 8.250 nan 0.000 0.454 72 R N 0.686 121.168 120.500 -0.031 0.000 2.092 72 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 72 R C 1.325 177.599 176.300 -0.043 0.000 1.119 72 R CA 1.639 57.719 56.100 -0.034 0.000 0.970 72 R CB 0.093 30.368 30.300 -0.041 0.000 0.864 72 R HN 0.265 nan 8.270 nan 0.000 0.440 73 V N -3.296 116.581 119.914 -0.061 0.000 3.114 73 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 73 V C -2.886 173.158 176.094 -0.082 0.000 1.168 73 V CA -3.221 59.031 62.300 -0.080 0.000 1.015 73 V CB 2.218 33.959 31.823 -0.136 0.000 1.050 73 V HN -0.177 nan 8.190 nan 0.000 0.433 74 P HA 0.303 nan 4.420 nan 0.000 0.268 74 P C -0.646 176.581 177.300 -0.122 0.000 1.204 74 P CA 0.055 63.114 63.100 -0.067 0.000 0.768 74 P CB 0.825 32.515 31.700 -0.017 0.000 0.842 75 V N 5.528 125.390 119.914 -0.086 0.000 2.347 75 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 75 V C 0.406 176.456 176.094 -0.073 0.000 1.021 75 V CA -0.322 61.920 62.300 -0.098 0.000 0.847 75 V CB 0.728 32.506 31.823 -0.076 0.000 0.990 75 V HN 0.389 nan 8.190 nan 0.000 0.444 76 I N 4.487 125.001 120.570 -0.094 0.000 2.355 76 I HA 0.598 4.768 4.170 -0.000 0.000 0.288 76 I C 0.511 176.596 176.117 -0.054 0.000 0.999 76 I CA -0.468 60.795 61.300 -0.062 0.000 1.163 76 I CB 1.651 39.605 38.000 -0.077 0.000 1.316 76 I HN 0.636 nan 8.210 nan 0.000 0.454 77 A N 5.067 127.873 122.820 -0.023 0.000 2.276 77 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 77 A C 0.583 178.175 177.584 0.013 0.000 1.235 77 A CA -0.434 51.596 52.037 -0.011 0.000 0.867 77 A CB 0.376 19.375 19.000 -0.002 0.000 1.137 77 A HN 0.853 nan 8.150 nan 0.000 0.527 78 G N 1.702 110.512 108.800 0.017 0.000 2.367 78 G HA2 0.391 4.351 3.960 -0.000 0.000 0.280 78 G HA3 0.391 4.351 3.960 -0.000 0.000 0.280 78 G C 0.759 175.704 174.900 0.076 0.000 1.175 78 G CA 0.552 45.688 45.100 0.060 0.000 1.001 78 G HN 1.094 nan 8.290 nan 0.000 0.437 79 T N -0.266 114.346 114.554 0.097 0.000 2.986 79 T HA 0.290 4.640 4.350 -0.000 0.000 0.264 79 T C 1.159 175.932 174.700 0.123 0.000 0.964 79 T CA 0.367 62.521 62.100 0.091 0.000 0.895 79 T CB 0.609 69.514 68.868 0.062 0.000 1.163 79 T HN 0.629 nan 8.240 nan 0.000 0.517 80 G N 1.985 110.890 108.800 0.175 0.000 2.390 80 G HA2 0.497 4.457 3.960 -0.000 0.000 0.270 80 G HA3 0.497 4.457 3.960 -0.000 0.000 0.270 80 G C 0.034 175.083 174.900 0.249 0.000 1.211 80 G CA 0.188 45.422 45.100 0.223 0.000 0.842 80 G HN 0.579 nan 8.290 nan 0.000 0.519 81 T N -1.083 113.600 114.554 0.215 0.000 2.676 81 T HA 0.344 4.694 4.350 -0.000 0.000 0.269 81 T C 0.891 175.578 174.700 -0.021 0.000 0.952 81 T CA -0.454 61.759 62.100 0.188 0.000 1.040 81 T CB 1.429 70.381 68.868 0.140 0.000 1.352 81 T HN 0.387 nan 8.240 nan 0.000 0.554 82 N N 0.070 118.564 118.700 -0.343 0.000 2.313 82 N HA 0.133 4.873 4.740 -0.000 0.000 0.207 82 N C -0.579 174.779 175.510 -0.252 0.000 1.141 82 N CA -0.211 52.523 53.050 -0.527 0.000 0.830 82 N CB -0.093 37.821 38.487 -0.955 0.000 1.008 82 N HN 0.669 nan 8.380 nan 0.000 0.481 83 D N -0.222 120.130 120.400 -0.079 0.000 2.505 83 D HA 0.231 4.871 4.640 -0.000 0.000 0.250 83 D C 0.219 176.556 176.300 0.061 0.000 1.164 83 D CA -0.321 53.666 54.000 -0.021 0.000 0.870 83 D CB 1.658 42.449 40.800 -0.015 0.000 1.160 83 D HN -0.075 nan 8.370 nan 0.000 0.549 84 T N 2.563 117.171 114.554 0.091 0.000 2.708 84 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 84 T C 1.464 176.162 174.700 -0.004 0.000 1.037 84 T CA 1.308 63.453 62.100 0.075 0.000 1.146 84 T CB 0.079 69.002 68.868 0.091 0.000 0.865 84 T HN 0.411 nan 8.240 nan 0.000 0.435 85 E N 1.459 121.660 120.200 0.003 0.000 2.051 85 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 85 E C 2.118 178.719 176.600 0.001 0.000 0.991 85 E CA 1.455 57.852 56.400 -0.004 0.000 0.799 85 E CB -0.144 29.555 29.700 -0.002 0.000 0.748 85 E HN 0.396 nan 8.360 nan 0.000 0.449 86 K N -0.339 120.068 120.400 0.011 0.000 2.148 86 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 86 K C 2.297 178.911 176.600 0.024 0.000 1.050 86 K CA 1.200 57.499 56.287 0.020 0.000 0.942 86 K CB -0.051 32.466 32.500 0.028 0.000 0.724 86 K HN 0.016 nan 8.250 nan 0.000 0.446 87 S N 1.394 117.110 115.700 0.027 0.000 2.368 87 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 87 S C 1.945 176.542 174.600 -0.005 0.000 1.030 87 S CA 1.006 59.221 58.200 0.025 0.000 0.999 87 S CB -0.211 63.000 63.200 0.019 0.000 0.844 87 S HN 0.204 nan 8.310 nan 0.000 0.459 88 I N 1.673 122.227 120.570 -0.026 0.000 2.127 88 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 88 I C 2.674 178.784 176.117 -0.012 0.000 1.075 88 I CA 1.094 62.377 61.300 -0.028 0.000 1.334 88 I CB -0.370 37.611 38.000 -0.031 0.000 1.040 88 I HN 0.239 nan 8.210 nan 0.000 0.405 89 Q N 0.620 120.418 119.800 -0.003 0.000 2.061 89 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 89 Q C 2.414 178.418 176.000 0.006 0.000 0.984 89 Q CA 2.023 57.827 55.803 0.002 0.000 0.846 89 Q CB -0.789 27.953 28.738 0.007 0.000 0.902 89 Q HN 0.587 nan 8.270 nan 0.000 0.421 90 A N 0.422 123.251 122.820 0.014 0.000 1.930 90 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 90 A C 2.448 180.041 177.584 0.015 0.000 1.175 90 A CA 1.678 53.728 52.037 0.021 0.000 0.627 90 A CB -0.419 18.603 19.000 0.036 0.000 0.815 90 A HN 0.329 nan 8.150 nan 0.000 0.443 91 S N -0.097 115.609 115.700 0.010 0.000 2.355 91 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 91 S C 1.806 176.400 174.600 -0.010 0.000 1.031 91 S CA 1.338 59.539 58.200 0.002 0.000 0.993 91 S CB -0.457 62.740 63.200 -0.004 0.000 0.859 91 S HN 0.546 nan 8.310 nan 0.000 0.453 92 I N 1.426 121.988 120.570 -0.015 0.000 2.208 92 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 92 I C 2.772 178.883 176.117 -0.011 0.000 1.097 92 I CA 1.296 62.585 61.300 -0.019 0.000 1.363 92 I CB -0.323 37.667 38.000 -0.017 0.000 1.051 92 I HN 0.276 nan 8.210 nan 0.000 0.413 93 Q N 1.249 121.046 119.800 -0.004 0.000 2.119 93 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 93 Q C 2.139 178.138 176.000 -0.001 0.000 0.972 93 Q CA 2.076 57.879 55.803 -0.000 0.000 0.847 93 Q CB -0.298 28.443 28.738 0.005 0.000 0.903 93 Q HN 0.480 nan 8.270 nan 0.000 0.433 94 A N 0.649 123.469 122.820 0.000 0.000 1.902 94 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 94 A C 2.076 179.657 177.584 -0.005 0.000 1.181 94 A CA 1.800 53.836 52.037 -0.001 0.000 0.623 94 A CB -0.636 18.366 19.000 0.003 0.000 0.818 94 A HN 0.429 nan 8.150 nan 0.000 0.443 95 K N -0.288 120.106 120.400 -0.010 0.000 2.026 95 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 95 K C 2.130 178.725 176.600 -0.010 0.000 1.048 95 K CA 1.272 57.551 56.287 -0.013 0.000 0.929 95 K CB -0.350 32.134 32.500 -0.025 0.000 0.713 95 K HN 0.353 nan 8.250 nan 0.000 0.439 96 A N 1.150 123.965 122.820 -0.009 0.000 1.933 96 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 96 A C 2.025 179.606 177.584 -0.004 0.000 1.175 96 A CA 1.227 53.261 52.037 -0.006 0.000 0.628 96 A CB -0.516 18.481 19.000 -0.005 0.000 0.814 96 A HN 0.349 nan 8.150 nan 0.000 0.444 97 L N -1.685 119.536 121.223 -0.004 0.000 2.376 97 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 97 L C 1.662 178.528 176.870 -0.007 0.000 1.133 97 L CA 0.715 55.552 54.840 -0.005 0.000 0.816 97 L CB -0.161 41.895 42.059 -0.005 0.000 0.933 97 L HN 0.622 nan 8.230 nan 0.000 0.449 98 G N -0.641 108.155 108.800 -0.006 0.000 2.148 98 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.157 98 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.157 98 G C 0.308 175.203 174.900 -0.008 0.000 1.012 98 G CA -0.253 44.843 45.100 -0.006 0.000 0.677 98 G HN 0.420 nan 8.290 nan 0.000 0.506 99 A N 0.171 122.986 122.820 -0.009 0.000 2.498 99 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 99 A C 1.214 178.797 177.584 -0.002 0.000 1.068 99 A CA 0.932 52.962 52.037 -0.011 0.000 0.766 99 A CB 0.300 19.295 19.000 -0.009 0.000 1.003 99 A HN 0.243 nan 8.150 nan 0.000 0.497 100 D N 0.433 120.832 120.400 -0.002 0.000 2.289 100 D HA 0.295 4.935 4.640 -0.000 0.000 0.207 100 D C 0.671 176.990 176.300 0.031 0.000 0.966 100 D CA 1.688 55.697 54.000 0.015 0.000 0.868 100 D CB 0.274 41.081 40.800 0.013 0.000 0.943 100 D HN 0.733 nan 8.370 nan 0.000 0.514 101 A N 0.343 123.177 122.820 0.023 0.000 2.599 101 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 101 A C -1.245 176.354 177.584 0.025 0.000 1.101 101 A CA -0.831 51.229 52.037 0.038 0.000 0.674 101 A CB 1.005 20.040 19.000 0.058 0.000 1.277 101 A HN 0.090 nan 8.150 nan 0.000 0.419 102 I N -1.874 118.718 120.570 0.036 0.000 2.846 102 I HA 0.847 5.017 4.170 -0.000 0.000 0.307 102 I C -0.488 175.662 176.117 0.055 0.000 1.053 102 I CA -1.004 60.319 61.300 0.038 0.000 1.050 102 I CB 2.148 40.171 38.000 0.039 0.000 1.239 102 I HN 0.779 nan 8.210 nan 0.000 0.439 103 M N 5.403 125.044 119.600 0.067 0.000 2.311 103 M HA 0.583 5.063 4.480 -0.000 0.000 0.325 103 M C -2.047 174.363 176.300 0.183 0.000 1.061 103 M CA -0.658 54.701 55.300 0.099 0.000 0.957 103 M CB 1.814 34.440 32.600 0.043 0.000 1.646 103 M HN 0.640 nan 8.290 nan 0.000 0.434 104 L N 6.584 127.959 121.223 0.253 0.000 2.342 104 L HA 0.521 4.861 4.340 -0.000 0.000 0.276 104 L C -0.336 176.853 176.870 0.531 0.000 0.997 104 L CA -0.603 54.474 54.840 0.394 0.000 0.838 104 L CB 1.651 43.997 42.059 0.477 0.000 1.224 104 L HN 0.756 nan 8.230 nan 0.000 0.416 105 I N 2.244 123.105 120.570 0.484 0.000 2.882 105 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 105 I C 1.038 177.398 176.117 0.406 0.000 1.139 105 I CA 0.069 61.575 61.300 0.345 0.000 1.379 105 I CB 1.445 39.542 38.000 0.161 0.000 1.410 105 I HN 0.757 nan 8.210 nan 0.000 0.594 106 T N 4.191 118.928 114.554 0.305 0.000 2.795 106 T HA 0.256 4.606 4.350 -0.000 0.000 0.314 106 T C -2.343 172.344 174.700 -0.022 0.000 1.069 106 T CA -1.094 61.092 62.100 0.142 0.000 1.071 106 T CB 0.375 69.314 68.868 0.117 0.000 0.988 106 T HN 0.355 nan 8.240 nan 0.000 0.543 107 P HA 0.256 nan 4.420 nan 0.000 0.270 107 P C -1.082 176.141 177.300 -0.128 0.000 1.227 107 P CA -0.030 62.840 63.100 -0.382 0.000 0.788 107 P CB -0.003 31.407 31.700 -0.484 0.000 0.926 108 Y N -2.008 118.247 120.300 -0.074 0.000 2.592 108 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 108 Y C 0.497 176.444 175.900 0.078 0.000 1.136 108 Y CA -1.178 56.917 58.100 -0.008 0.000 1.042 108 Y CB 0.035 38.494 38.460 -0.002 0.000 1.325 108 Y HN 0.482 nan 8.280 nan 0.000 0.457 109 Y N 2.136 122.510 120.300 0.123 0.000 2.739 109 Y HA -0.481 4.069 4.550 -0.000 0.000 0.479 109 Y C 1.523 177.406 175.900 -0.029 0.000 1.139 109 Y CA 2.986 61.118 58.100 0.053 0.000 2.846 109 Y CB -1.778 36.736 38.460 0.091 0.000 1.043 109 Y HN 0.893 nan 8.280 nan 0.000 0.581 110 N N 2.394 120.879 118.700 -0.357 0.000 2.188 110 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 110 N C 0.726 176.106 175.510 -0.216 0.000 1.018 110 N CA 1.669 54.491 53.050 -0.380 0.000 0.858 110 N CB -0.357 37.915 38.487 -0.359 0.000 0.989 110 N HN 0.801 nan 8.380 nan 0.000 0.426 111 K N -1.950 118.346 120.400 -0.173 0.000 1.550 111 K HA -0.226 4.094 4.320 -0.000 0.000 0.655 111 K C -0.219 176.280 176.600 -0.168 0.000 1.846 111 K CA 1.395 57.601 56.287 -0.135 0.000 1.076 111 K CB -1.456 31.003 32.500 -0.069 0.000 1.876 111 K HN 0.461 nan 8.250 nan 0.000 0.594 112 T N -0.799 113.676 114.554 -0.132 0.000 2.658 112 T HA 0.363 4.713 4.350 -0.000 0.000 0.305 112 T C -1.780 172.876 174.700 -0.073 0.000 1.551 112 T CA -0.202 61.827 62.100 -0.119 0.000 0.985 112 T CB 1.031 69.802 68.868 -0.161 0.000 1.731 112 T HN 0.746 nan 8.240 nan 0.000 0.486 113 N N 1.144 119.812 118.700 -0.053 0.000 2.476 113 N HA 0.348 5.088 4.740 -0.000 0.000 0.287 113 N C 0.901 176.406 175.510 -0.008 0.000 1.262 113 N CA -0.440 52.596 53.050 -0.023 0.000 0.980 113 N CB 0.205 38.683 38.487 -0.016 0.000 1.163 113 N HN 0.456 nan 8.380 nan 0.000 0.592 114 Q N -0.149 119.660 119.800 0.016 0.000 2.167 114 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 114 Q C 1.665 177.691 176.000 0.042 0.000 0.970 114 Q CA 1.238 57.066 55.803 0.042 0.000 0.855 114 Q CB -0.270 28.498 28.738 0.051 0.000 0.911 114 Q HN 0.601 nan 8.270 nan 0.000 0.438 115 R N -0.236 120.279 120.500 0.025 0.000 2.081 115 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 115 R C 2.353 178.665 176.300 0.020 0.000 1.131 115 R CA 1.251 57.366 56.100 0.026 0.000 0.960 115 R CB -0.549 29.760 30.300 0.015 0.000 0.856 115 R HN 0.320 nan 8.270 nan 0.000 0.436 116 G N 1.130 109.926 108.800 -0.006 0.000 2.422 116 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 116 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 116 G C 1.464 176.339 174.900 -0.041 0.000 1.146 116 G CA 0.355 45.437 45.100 -0.031 0.000 0.769 116 G HN 0.119 nan 8.290 nan 0.000 0.547 117 L N 0.197 121.397 121.223 -0.037 0.000 2.017 117 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 117 L C 3.024 179.954 176.870 0.099 0.000 1.073 117 L CA 0.677 55.487 54.840 -0.049 0.000 0.745 117 L CB -0.537 41.584 42.059 0.103 0.000 0.894 117 L HN 0.106 nan 8.230 nan 0.000 0.432 118 V N -0.118 119.880 119.914 0.140 0.000 2.295 118 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 118 V C 2.512 178.686 176.094 0.134 0.000 1.049 118 V CA 1.782 64.185 62.300 0.171 0.000 1.024 118 V CB -0.535 31.361 31.823 0.121 0.000 0.648 118 V HN 0.411 nan 8.190 nan 0.000 0.447 119 K N -0.800 119.649 120.400 0.081 0.000 2.057 119 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 119 K C 2.195 178.827 176.600 0.053 0.000 1.049 119 K CA 1.974 58.298 56.287 0.062 0.000 0.931 119 K CB -0.343 32.180 32.500 0.037 0.000 0.714 119 K HN 0.637 nan 8.250 nan 0.000 0.440 120 H N -0.005 119.007 119.070 -0.096 0.000 2.267 120 H HA -0.144 4.412 4.556 0.000 0.000 0.297 120 H C 1.776 177.042 175.328 -0.104 0.000 1.080 120 H CA 2.145 58.087 56.048 -0.177 0.000 1.278 120 H CB -0.183 29.353 29.762 -0.376 0.000 1.365 120 H HN 0.051 nan 8.280 nan 0.000 0.489 121 F N 1.067 121.031 119.950 0.025 0.000 2.186 121 F HA -0.044 4.483 4.527 0.000 0.000 0.299 121 F C 2.553 178.278 175.800 -0.124 0.000 1.090 121 F CA 1.392 59.356 58.000 -0.059 0.000 1.307 121 F CB -0.469 38.567 39.000 0.060 0.000 1.019 121 F HN 0.346 nan 8.300 nan 0.000 0.489 122 E N -0.075 120.193 120.200 0.113 0.000 2.106 122 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 122 E C 2.433 179.044 176.600 0.019 0.000 0.984 122 E CA 0.900 57.312 56.400 0.020 0.000 0.806 122 E CB -0.310 29.475 29.700 0.142 0.000 0.750 122 E HN 0.331 nan 8.360 nan 0.000 0.458 123 A N 1.206 124.031 122.820 0.007 0.000 1.908 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 123 A C 2.149 179.708 177.584 -0.041 0.000 1.181 123 A CA 1.220 53.251 52.037 -0.010 0.000 0.627 123 A CB -0.544 18.436 19.000 -0.034 0.000 0.818 123 A HN 0.134 nan 8.150 nan 0.000 0.445 124 I N -0.449 120.065 120.570 -0.094 0.000 2.286 124 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 124 I C 2.938 179.019 176.117 -0.060 0.000 1.104 124 I CA 0.894 62.141 61.300 -0.089 0.000 1.397 124 I CB -0.338 37.586 38.000 -0.126 0.000 1.072 124 I HN 0.320 nan 8.210 nan 0.000 0.417 125 A N 0.688 123.461 122.820 -0.079 0.000 1.908 125 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 125 A C 1.971 179.561 177.584 0.011 0.000 1.181 125 A CA 2.151 54.128 52.037 -0.100 0.000 0.627 125 A CB -0.651 18.106 19.000 -0.405 0.000 0.818 125 A HN 0.336 nan 8.150 nan 0.000 0.445 126 D N 0.034 120.491 120.400 0.095 0.000 2.123 126 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 126 D C 2.222 178.540 176.300 0.031 0.000 0.992 126 D CA 1.642 55.745 54.000 0.172 0.000 0.833 126 D CB -0.421 40.480 40.800 0.169 0.000 0.954 126 D HN 0.441 nan 8.370 nan 0.000 0.455 127 A N 0.336 123.150 122.820 -0.011 0.000 1.898 127 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 127 A C 2.383 179.919 177.584 -0.080 0.000 1.181 127 A CA 1.214 53.230 52.037 -0.035 0.000 0.620 127 A CB -0.682 18.300 19.000 -0.030 0.000 0.819 127 A HN 0.193 nan 8.150 nan 0.000 0.442 128 V N -0.579 119.266 119.914 -0.114 0.000 2.649 128 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 128 V C 0.513 176.446 176.094 -0.269 0.000 1.054 128 V CA 1.409 63.625 62.300 -0.141 0.000 1.073 128 V CB -0.739 31.025 31.823 -0.098 0.000 0.699 128 V HN 0.649 nan 8.190 nan 0.000 0.463 129 K N -0.025 120.054 120.400 -0.535 0.000 3.257 129 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 129 K C -0.716 175.446 176.600 -0.729 0.000 0.984 129 K CA 0.604 56.180 56.287 -1.184 0.000 0.739 129 K CB -1.279 30.854 32.500 -0.613 0.000 1.351 129 K HN 0.357 nan 8.250 nan 0.000 0.463 130 L N -0.836 120.119 121.223 -0.446 0.000 2.466 130 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 130 L C -2.629 174.303 176.870 0.102 0.000 0.973 130 L CA -1.963 52.843 54.840 -0.058 0.000 0.826 130 L CB 2.016 44.046 42.059 -0.049 0.000 1.372 130 L HN -0.214 nan 8.230 nan 0.000 0.409 131 P HA 0.114 nan 4.420 nan 0.000 0.264 131 P C -1.279 176.093 177.300 0.120 0.000 1.183 131 P CA 0.133 63.340 63.100 0.179 0.000 0.763 131 P CB 0.466 32.251 31.700 0.140 0.000 0.807 132 V N 5.025 125.013 119.914 0.123 0.000 2.495 132 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 132 V C 0.034 176.160 176.094 0.054 0.000 1.031 132 V CA -0.638 61.709 62.300 0.079 0.000 0.871 132 V CB 2.264 34.126 31.823 0.065 0.000 0.988 132 V HN 0.175 nan 8.190 nan 0.000 0.432 133 V N 6.409 126.352 119.914 0.047 0.000 2.350 133 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 133 V C 0.180 176.295 176.094 0.034 0.000 1.028 133 V CA -0.468 61.852 62.300 0.033 0.000 0.860 133 V CB 1.239 33.100 31.823 0.063 0.000 0.990 133 V HN 0.632 nan 8.190 nan 0.000 0.453 134 L N 4.631 125.841 121.223 -0.020 0.000 2.452 134 L HA 0.330 4.670 4.340 -0.000 0.000 0.267 134 L C -0.545 176.419 176.870 0.156 0.000 1.188 134 L CA -0.144 54.648 54.840 -0.081 0.000 0.821 134 L CB 0.231 42.161 42.059 -0.215 0.000 1.102 134 L HN 0.609 nan 8.230 nan 0.000 0.470 135 Y N 2.696 123.034 120.300 0.064 0.000 2.331 135 Y HA 0.383 4.933 4.550 0.000 0.000 0.326 135 Y C -1.031 174.956 175.900 0.144 0.000 1.020 135 Y CA -1.829 56.337 58.100 0.110 0.000 1.136 135 Y CB 1.302 39.832 38.460 0.117 0.000 1.157 135 Y HN 0.544 nan 8.280 nan 0.000 0.444 136 N N 4.672 123.515 118.700 0.238 0.000 2.443 136 N HA 0.472 5.212 4.740 -0.000 0.000 0.269 136 N C -2.004 173.484 175.510 -0.037 0.000 0.985 136 N CA -0.276 52.806 53.050 0.054 0.000 0.921 136 N CB 1.645 40.189 38.487 0.096 0.000 1.195 136 N HN 0.443 nan 8.380 nan 0.000 0.492 137 V N 6.893 126.701 119.914 -0.177 0.000 2.467 137 V HA 0.436 4.556 4.120 -0.000 0.000 0.260 137 V C -2.017 174.006 176.094 -0.119 0.000 0.963 137 V CA -1.716 60.497 62.300 -0.146 0.000 0.856 137 V CB 1.550 33.245 31.823 -0.213 0.000 1.087 137 V HN 0.561 nan 8.190 nan 0.000 0.467 138 P HA -0.140 nan 4.420 nan 0.000 0.218 138 P C 1.807 179.076 177.300 -0.051 0.000 1.146 138 P CA 2.019 65.078 63.100 -0.069 0.000 0.813 138 P CB 0.173 31.826 31.700 -0.080 0.000 0.778 139 S N -1.025 114.644 115.700 -0.050 0.000 2.447 139 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 139 S C 1.796 176.372 174.600 -0.040 0.000 1.006 139 S CA 0.787 58.966 58.200 -0.035 0.000 0.957 139 S CB -0.650 62.535 63.200 -0.024 0.000 0.773 139 S HN 0.190 nan 8.310 nan 0.000 0.507 140 R N 0.341 120.803 120.500 -0.063 0.000 2.279 140 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 140 R C 1.966 178.227 176.300 -0.066 0.000 0.905 140 R CA 1.093 57.143 56.100 -0.083 0.000 1.044 140 R CB 0.083 30.304 30.300 -0.133 0.000 1.056 140 R HN 0.686 nan 8.270 nan 0.000 0.535 141 T N -3.090 111.442 114.554 -0.037 0.000 2.971 141 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 141 T C 0.681 175.406 174.700 0.042 0.000 1.022 141 T CA -0.058 62.066 62.100 0.039 0.000 0.980 141 T CB 0.097 68.988 68.868 0.038 0.000 1.044 141 T HN 0.052 nan 8.240 nan 0.000 0.501 142 N N 1.537 120.243 118.700 0.010 0.000 2.696 142 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 142 N C -0.141 175.373 175.510 0.007 0.000 1.090 142 N CA 1.413 54.468 53.050 0.008 0.000 0.716 142 N CB -1.577 36.922 38.487 0.020 0.000 1.020 142 N HN 0.964 nan 8.380 nan 0.000 0.548 143 M N -4.506 115.096 119.600 0.002 0.000 2.683 143 M HA 0.625 5.105 4.480 -0.000 0.000 0.274 143 M C -0.439 175.861 176.300 -0.000 0.000 1.272 143 M CA -0.764 54.538 55.300 0.003 0.000 0.833 143 M CB 2.215 34.816 32.600 0.002 0.000 1.708 143 M HN -0.095 nan 8.290 nan 0.000 0.463 144 T N 0.321 114.886 114.554 0.019 0.000 2.883 144 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 144 T C -1.477 173.286 174.700 0.104 0.000 1.117 144 T CA -0.809 61.307 62.100 0.027 0.000 1.006 144 T CB 1.472 70.336 68.868 -0.007 0.000 1.191 144 T HN 0.642 nan 8.240 nan 0.000 0.508 145 I N 3.698 124.367 120.570 0.164 0.000 2.306 145 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 145 I C 0.547 176.832 176.117 0.281 0.000 1.036 145 I CA -0.823 60.617 61.300 0.233 0.000 1.221 145 I CB 0.923 39.084 38.000 0.268 0.000 1.385 145 I HN 0.488 nan 8.210 nan 0.000 0.472 146 E N 7.369 127.689 120.200 0.200 0.000 2.404 146 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 146 E C -1.592 175.076 176.600 0.114 0.000 1.074 146 E CA -1.563 54.949 56.400 0.186 0.000 0.917 146 E CB 0.452 30.217 29.700 0.108 0.000 0.965 146 E HN 0.312 nan 8.360 nan 0.000 0.433 147 P HA -0.226 nan 4.420 nan 0.000 0.216 147 P C 1.247 178.501 177.300 -0.078 0.000 1.153 147 P CA 1.549 64.572 63.100 -0.129 0.000 0.858 147 P CB 0.188 31.775 31.700 -0.187 0.000 0.789 148 E N -0.864 119.316 120.200 -0.033 0.000 2.153 148 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 148 E C 1.378 177.969 176.600 -0.015 0.000 0.988 148 E CA 1.685 58.069 56.400 -0.027 0.000 0.811 148 E CB -1.759 27.937 29.700 -0.008 0.000 0.746 148 E HN 0.204 nan 8.360 nan 0.000 0.466 149 T N 1.412 115.976 114.554 0.018 0.000 2.851 149 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 149 T C 2.185 176.897 174.700 0.019 0.000 1.043 149 T CA 1.188 63.316 62.100 0.047 0.000 1.140 149 T CB -0.197 68.731 68.868 0.101 0.000 0.872 149 T HN 0.024 nan 8.240 nan 0.000 0.446 150 V N 1.671 121.579 119.914 -0.011 0.000 2.332 150 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 150 V C 2.537 178.488 176.094 -0.237 0.000 1.055 150 V CA 1.901 64.144 62.300 -0.095 0.000 1.038 150 V CB -0.603 31.165 31.823 -0.091 0.000 0.651 150 V HN 0.550 nan 8.190 nan 0.000 0.450 151 E N 0.151 120.238 120.200 -0.189 0.000 2.038 151 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 151 E C 2.221 178.732 176.600 -0.148 0.000 1.000 151 E CA 1.887 58.167 56.400 -0.199 0.000 0.803 151 E CB -0.198 29.425 29.700 -0.128 0.000 0.750 151 E HN 0.596 nan 8.360 nan 0.000 0.448 152 I N 0.808 121.334 120.570 -0.074 0.000 2.163 152 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 152 I C 2.460 178.574 176.117 -0.005 0.000 1.085 152 I CA 1.096 62.383 61.300 -0.022 0.000 1.347 152 I CB -0.222 37.789 38.000 0.019 0.000 1.044 152 I HN 0.232 nan 8.210 nan 0.000 0.408 153 L N 0.265 121.481 121.223 -0.011 0.000 2.141 153 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 153 L C 2.756 179.631 176.870 0.008 0.000 1.094 153 L CA 1.465 56.325 54.840 0.033 0.000 0.763 153 L CB -0.624 41.452 42.059 0.027 0.000 0.908 153 L HN 0.367 nan 8.230 nan 0.000 0.437 154 S N -0.934 114.644 115.700 -0.202 0.000 2.442 154 S HA -0.188 4.282 4.470 -0.000 0.000 0.236 154 S C 1.821 176.393 174.600 -0.046 0.000 1.007 154 S CA 0.693 58.716 58.200 -0.294 0.000 0.965 154 S CB -0.231 62.440 63.200 -0.881 0.000 0.773 154 S HN 0.414 nan 8.310 nan 0.000 0.504 155 Q N 0.729 120.511 119.800 -0.029 0.000 2.378 155 Q HA 0.100 4.440 4.340 -0.000 0.000 0.205 155 Q C 0.531 176.556 176.000 0.041 0.000 0.954 155 Q CA 0.492 56.295 55.803 -0.001 0.000 0.901 155 Q CB -0.704 28.025 28.738 -0.015 0.000 0.981 155 Q HN 0.754 nan 8.270 nan 0.000 0.483 156 H N 3.214 122.294 119.070 0.017 0.000 2.886 156 H HA -0.001 4.555 4.556 -0.000 0.000 0.329 156 H C -1.414 173.919 175.328 0.008 0.000 1.044 156 H CA -1.269 54.801 56.048 0.038 0.000 1.456 156 H CB 1.325 31.142 29.762 0.093 0.000 1.464 156 H HN -0.080 nan 8.280 nan 0.000 0.573 157 P HA -0.159 nan 4.420 nan 0.000 0.219 157 P C 0.353 177.529 177.300 -0.207 0.000 1.146 157 P CA 1.371 64.315 63.100 -0.260 0.000 0.808 157 P CB 0.059 31.438 31.700 -0.536 0.000 0.779 158 Y N -0.958 119.570 120.300 0.380 0.000 2.458 158 Y HA 0.294 4.844 4.550 -0.000 0.000 0.256 158 Y C 1.434 177.449 175.900 0.191 0.000 1.159 158 Y CA -0.376 57.878 58.100 0.256 0.000 1.261 158 Y CB -0.088 38.514 38.460 0.238 0.000 1.119 158 Y HN -0.163 nan 8.280 nan 0.000 0.524 159 I N 1.603 122.375 120.570 0.337 0.000 2.297 159 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 159 I C 0.727 177.024 176.117 0.300 0.000 1.033 159 I CA -0.368 61.075 61.300 0.237 0.000 1.253 159 I CB 1.126 39.233 38.000 0.179 0.000 1.396 159 I HN -0.052 nan 8.210 nan 0.000 0.476 160 V N 2.763 122.776 119.914 0.165 0.000 3.502 160 V HA 0.716 4.836 4.120 -0.000 0.000 0.288 160 V C 0.400 176.239 176.094 -0.426 0.000 1.461 160 V CA 0.223 62.555 62.300 0.054 0.000 1.029 160 V CB 0.326 32.192 31.823 0.072 0.000 0.843 160 V HN 0.675 nan 8.190 nan 0.000 0.438 161 A N 0.444 122.862 122.820 -0.671 0.000 2.601 161 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 161 A C -2.125 175.088 177.584 -0.617 0.000 1.075 161 A CA -0.441 51.008 52.037 -0.979 0.000 0.671 161 A CB 1.895 20.700 19.000 -0.326 0.000 1.277 161 A HN 0.906 nan 8.150 nan 0.000 0.417 162 L N 0.397 121.363 121.223 -0.428 0.000 2.409 162 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 162 L C -0.311 176.615 176.870 0.093 0.000 0.980 162 L CA -0.289 54.553 54.840 0.004 0.000 0.826 162 L CB 1.708 43.903 42.059 0.227 0.000 1.268 162 L HN 0.701 nan 8.230 nan 0.000 0.407 163 K N 3.371 123.868 120.400 0.162 0.000 2.273 163 K HA 0.228 4.548 4.320 -0.000 0.000 0.287 163 K C -0.946 175.785 176.600 0.218 0.000 1.089 163 K CA -0.285 56.100 56.287 0.163 0.000 0.909 163 K CB 0.397 32.905 32.500 0.014 0.000 1.123 163 K HN 0.666 nan 8.250 nan 0.000 0.473 164 D N 4.101 124.594 120.400 0.155 0.000 2.473 164 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 164 D C -0.292 176.035 176.300 0.045 0.000 1.089 164 D CA -0.484 53.613 54.000 0.161 0.000 0.883 164 D CB 1.202 42.170 40.800 0.280 0.000 1.029 164 D HN 0.501 nan 8.370 nan 0.000 0.517 165 A N 3.047 125.908 122.820 0.068 0.000 2.577 165 A HA 0.145 4.465 4.320 -0.000 0.000 0.280 165 A C 1.658 179.210 177.584 -0.053 0.000 1.331 165 A CA 0.172 52.223 52.037 0.024 0.000 0.935 165 A CB -0.522 18.552 19.000 0.125 0.000 1.082 165 A HN 0.566 nan 8.150 nan 0.000 0.525 166 T N -2.712 111.764 114.554 -0.130 0.000 2.951 166 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 166 T C 1.035 175.654 174.700 -0.135 0.000 1.073 166 T CA 0.868 62.840 62.100 -0.212 0.000 1.134 166 T CB -0.468 68.119 68.868 -0.469 0.000 0.884 166 T HN 0.489 nan 8.240 nan 0.000 0.479 167 N N 1.793 120.417 118.700 -0.126 0.000 2.721 167 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 167 N C -1.281 174.163 175.510 -0.110 0.000 1.072 167 N CA 1.031 54.012 53.050 -0.115 0.000 0.710 167 N CB -1.612 36.865 38.487 -0.016 0.000 0.993 167 N HN 0.738 nan 8.380 nan 0.000 0.547 168 D N -0.680 119.614 120.400 -0.176 0.000 2.469 168 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 168 D C 0.499 176.758 176.300 -0.068 0.000 1.173 168 D CA -0.540 53.436 54.000 -0.040 0.000 0.882 168 D CB -0.158 40.642 40.800 0.000 0.000 1.129 168 D HN 0.078 nan 8.370 nan 0.000 0.549 169 F N 1.689 121.711 119.950 0.120 0.000 2.558 169 F HA 0.024 4.551 4.527 0.000 0.000 0.298 169 F C 2.205 178.047 175.800 0.071 0.000 1.119 169 F CA 0.266 58.318 58.000 0.088 0.000 1.451 169 F CB 0.286 39.312 39.000 0.043 0.000 1.091 169 F HN 0.379 nan 8.300 nan 0.000 0.563 170 E N 0.004 120.329 120.200 0.209 0.000 2.072 170 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 170 E C 2.074 178.749 176.600 0.126 0.000 0.985 170 E CA 1.425 57.909 56.400 0.139 0.000 0.801 170 E CB -0.676 29.094 29.700 0.117 0.000 0.750 170 E HN 0.507 nan 8.360 nan 0.000 0.452 171 Y N 0.233 120.546 120.300 0.022 0.000 2.128 171 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 171 Y C 2.054 177.955 175.900 0.001 0.000 1.154 171 Y CA 1.935 60.039 58.100 0.008 0.000 1.149 171 Y CB -0.421 38.039 38.460 -0.001 0.000 0.976 171 Y HN 0.251 nan 8.280 nan 0.000 0.505 172 L N 0.753 122.029 121.223 0.088 0.000 2.012 172 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 172 L C 2.123 178.949 176.870 -0.073 0.000 1.073 172 L CA 2.033 56.858 54.840 -0.025 0.000 0.748 172 L CB -0.872 41.148 42.059 -0.064 0.000 0.891 172 L HN 0.210 nan 8.230 nan 0.000 0.431 173 E N -0.223 119.969 120.200 -0.014 0.000 2.106 173 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 173 E C 2.125 178.685 176.600 -0.066 0.000 0.984 173 E CA 0.942 57.328 56.400 -0.024 0.000 0.806 173 E CB -0.200 29.509 29.700 0.015 0.000 0.750 173 E HN 0.574 nan 8.360 nan 0.000 0.458 174 E N 0.448 120.591 120.200 -0.095 0.000 2.106 174 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 174 E C 2.301 178.790 176.600 -0.186 0.000 0.984 174 E CA 0.452 56.778 56.400 -0.125 0.000 0.806 174 E CB -0.134 29.494 29.700 -0.121 0.000 0.750 174 E HN 0.094 nan 8.360 nan 0.000 0.458 175 V N 1.400 121.144 119.914 -0.282 0.000 2.323 175 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 175 V C 2.272 178.280 176.094 -0.143 0.000 1.041 175 V CA 1.594 63.737 62.300 -0.263 0.000 1.025 175 V CB -0.342 31.283 31.823 -0.330 0.000 0.656 175 V HN 0.187 nan 8.190 nan 0.000 0.451 176 K N 0.807 121.143 120.400 -0.107 0.000 2.103 176 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 176 K C 2.041 178.606 176.600 -0.059 0.000 1.048 176 K CA 1.859 58.108 56.287 -0.063 0.000 0.930 176 K CB -0.236 32.231 32.500 -0.055 0.000 0.716 176 K HN 0.620 nan 8.250 nan 0.000 0.444 177 K N 0.321 120.681 120.400 -0.066 0.000 2.504 177 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 177 K C 1.489 178.052 176.600 -0.062 0.000 1.036 177 K CA 0.994 57.248 56.287 -0.055 0.000 0.984 177 K CB 0.171 32.642 32.500 -0.047 0.000 0.788 177 K HN 0.032 nan 8.250 nan 0.000 0.488 178 R N 0.501 120.950 120.500 -0.085 0.000 2.373 178 R HA 0.225 4.565 4.340 -0.000 0.000 0.221 178 R C 0.203 176.433 176.300 -0.117 0.000 0.893 178 R CA -0.154 55.888 56.100 -0.097 0.000 1.049 178 R CB 0.258 30.488 30.300 -0.116 0.000 1.119 178 R HN 0.251 nan 8.270 nan 0.000 0.535 179 I N -3.389 117.114 120.570 -0.111 0.000 3.067 179 I HA 0.431 4.601 4.170 -0.000 0.000 0.312 179 I C -0.843 175.255 176.117 -0.032 0.000 1.073 179 I CA -1.188 60.039 61.300 -0.121 0.000 1.016 179 I CB 1.325 39.203 38.000 -0.205 0.000 1.227 179 I HN -0.312 nan 8.210 nan 0.000 0.456 180 D N 1.774 122.179 120.400 0.007 0.000 2.373 180 D HA 0.199 4.839 4.640 -0.000 0.000 0.227 180 D C 1.121 177.487 176.300 0.110 0.000 1.091 180 D CA 0.048 54.073 54.000 0.042 0.000 0.840 180 D CB 1.583 42.400 40.800 0.029 0.000 1.060 180 D HN 0.835 nan 8.370 nan 0.000 0.502 181 T N 1.630 116.239 114.554 0.092 0.000 2.849 181 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 181 T C 1.318 176.139 174.700 0.203 0.000 1.066 181 T CA 0.858 63.031 62.100 0.121 0.000 1.130 181 T CB -0.010 68.899 68.868 0.068 0.000 0.864 181 T HN 0.275 nan 8.240 nan 0.000 0.481 182 N N 1.848 120.614 118.700 0.109 0.000 2.244 182 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 182 N C 1.945 177.431 175.510 -0.041 0.000 1.016 182 N CA 1.648 54.708 53.050 0.016 0.000 0.866 182 N CB -0.184 38.290 38.487 -0.023 0.000 0.980 182 N HN 0.776 nan 8.380 nan 0.000 0.430 183 S N -1.706 114.042 115.700 0.080 0.000 2.578 183 S HA 0.232 4.702 4.470 -0.000 0.000 0.228 183 S C 0.010 174.741 174.600 0.219 0.000 1.022 183 S CA -0.604 57.648 58.200 0.087 0.000 0.967 183 S CB 0.134 63.373 63.200 0.065 0.000 0.914 183 S HN 0.140 nan 8.310 nan 0.000 0.515 184 F N 2.586 122.587 119.950 0.084 0.000 2.577 184 F HA 0.732 5.259 4.527 -0.000 0.000 0.344 184 F C -0.234 175.536 175.800 -0.051 0.000 1.145 184 F CA -1.141 56.876 58.000 0.028 0.000 0.996 184 F CB 1.164 40.161 39.000 -0.005 0.000 1.248 184 F HN 0.222 nan 8.300 nan 0.000 0.447 185 A N 6.378 128.858 122.820 -0.567 0.000 2.316 185 A HA 0.716 5.036 4.320 -0.000 0.000 0.284 185 A C -1.147 175.920 177.584 -0.861 0.000 1.115 185 A CA -0.485 51.043 52.037 -0.848 0.000 0.812 185 A CB 0.539 18.799 19.000 -1.234 0.000 1.064 185 A HN 0.780 nan 8.150 nan 0.000 0.489 186 L N 2.421 123.244 121.223 -0.666 0.000 2.319 186 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 186 L C -1.414 175.275 176.870 -0.300 0.000 1.005 186 L CA -0.229 54.429 54.840 -0.303 0.000 0.828 186 L CB 0.850 42.916 42.059 0.012 0.000 1.227 186 L HN 0.727 nan 8.230 nan 0.000 0.415 187 Y N 1.135 121.442 120.300 0.013 0.000 2.352 187 Y HA 0.288 4.838 4.550 -0.000 0.000 0.339 187 Y C 0.782 176.557 175.900 -0.209 0.000 0.992 187 Y CA -0.533 57.536 58.100 -0.052 0.000 1.100 187 Y CB 2.160 40.568 38.460 -0.088 0.000 1.192 187 Y HN 0.533 nan 8.280 nan 0.000 0.458 188 S N 1.613 117.063 115.700 -0.418 0.000 2.560 188 S HA 0.213 4.683 4.470 -0.000 0.000 0.284 188 S C 1.020 175.492 174.600 -0.214 0.000 1.327 188 S CA 0.124 57.879 58.200 -0.742 0.000 1.055 188 S CB 0.313 62.992 63.200 -0.868 0.000 0.868 188 S HN 0.991 nan 8.310 nan 0.000 0.506 189 G N 3.221 111.931 108.800 -0.149 0.000 3.502 189 G HA2 0.168 4.128 3.960 -0.000 0.000 0.267 189 G HA3 0.168 4.128 3.960 -0.000 0.000 0.267 189 G C 0.007 174.900 174.900 -0.010 0.000 1.090 189 G CA -0.352 44.730 45.100 -0.030 0.000 0.795 189 G HN 0.643 nan 8.290 nan 0.000 0.535 190 N N 0.746 119.420 118.700 -0.043 0.000 2.540 190 N HA 0.148 4.888 4.740 -0.000 0.000 0.275 190 N C -0.098 175.449 175.510 0.062 0.000 1.053 190 N CA -0.448 52.608 53.050 0.010 0.000 0.876 190 N CB 1.808 40.297 38.487 0.004 0.000 1.284 190 N HN -0.181 nan 8.380 nan 0.000 0.518 191 D N 1.471 121.939 120.400 0.114 0.000 2.190 191 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 191 D C 0.583 177.087 176.300 0.340 0.000 0.992 191 D CA 1.271 55.428 54.000 0.262 0.000 0.854 191 D CB 0.368 41.210 40.800 0.070 0.000 0.936 191 D HN 0.592 nan 8.370 nan 0.000 0.462 192 D N 0.452 120.989 120.400 0.228 0.000 2.218 192 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 192 D C 1.393 177.758 176.300 0.108 0.000 0.976 192 D CA 0.805 54.964 54.000 0.265 0.000 0.853 192 D CB -0.284 40.625 40.800 0.181 0.000 0.939 192 D HN 0.397 nan 8.370 nan 0.000 0.481 193 N N -0.252 118.492 118.700 0.073 0.000 2.235 193 N HA -0.060 4.680 4.740 -0.000 0.000 0.209 193 N C 1.490 176.985 175.510 -0.024 0.000 1.122 193 N CA 0.214 53.315 53.050 0.085 0.000 0.845 193 N CB -0.262 38.410 38.487 0.308 0.000 1.004 193 N HN 0.118 nan 8.380 nan 0.000 0.499 194 V N -2.407 117.372 119.914 -0.224 0.000 2.490 194 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 194 V C 1.936 177.596 176.094 -0.724 0.000 1.061 194 V CA 1.174 63.133 62.300 -0.568 0.000 1.064 194 V CB -0.991 30.424 31.823 -0.681 0.000 0.670 194 V HN 0.103 nan 8.190 nan 0.000 0.461 195 V N 0.819 120.415 119.914 -0.531 0.000 2.255 195 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 195 V C 2.756 178.730 176.094 -0.199 0.000 1.051 195 V CA 2.712 64.810 62.300 -0.337 0.000 1.018 195 V CB -0.773 30.829 31.823 -0.368 0.000 0.641 195 V HN 0.727 nan 8.190 nan 0.000 0.445 196 E N -1.169 118.903 120.200 -0.214 0.000 2.106 196 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 196 E C 2.173 178.761 176.600 -0.021 0.000 0.984 196 E CA 1.179 57.435 56.400 -0.239 0.000 0.806 196 E CB -0.209 29.139 29.700 -0.587 0.000 0.750 196 E HN 0.678 nan 8.360 nan 0.000 0.458 197 Y N -0.251 120.101 120.300 0.086 0.000 2.181 197 Y HA -0.288 4.262 4.550 -0.000 0.000 0.288 197 Y C 1.780 177.809 175.900 0.216 0.000 1.146 197 Y CA 1.871 60.123 58.100 0.253 0.000 1.164 197 Y CB -0.107 38.426 38.460 0.121 0.000 0.982 197 Y HN 0.190 nan 8.280 nan 0.000 0.515 198 Y N -0.314 120.129 120.300 0.238 0.000 2.200 198 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 198 Y C 2.646 178.558 175.900 0.020 0.000 1.137 198 Y CA 1.283 59.464 58.100 0.135 0.000 1.163 198 Y CB -1.371 37.141 38.460 0.088 0.000 0.988 198 Y HN 0.231 nan 8.280 nan 0.000 0.518 199 Q N 0.639 120.518 119.800 0.131 0.000 2.124 199 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 199 Q C 1.559 177.559 176.000 -0.000 0.000 0.977 199 Q CA 1.572 57.391 55.803 0.027 0.000 0.850 199 Q CB -0.035 28.682 28.738 -0.035 0.000 0.901 199 Q HN 0.366 nan 8.270 nan 0.000 0.429 200 R N -1.228 119.266 120.500 -0.010 0.000 2.335 200 R HA 0.129 4.469 4.340 -0.000 0.000 0.223 200 R C 0.524 176.793 176.300 -0.052 0.000 0.940 200 R CA 0.514 56.591 56.100 -0.039 0.000 1.086 200 R CB 0.530 30.811 30.300 -0.032 0.000 1.073 200 R HN 0.431 nan 8.270 nan 0.000 0.504 201 G N 0.110 108.905 108.800 -0.009 0.000 2.134 201 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 201 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 201 G C 0.348 175.246 174.900 -0.003 0.000 0.993 201 G CA -0.390 44.708 45.100 -0.003 0.000 0.669 201 G HN 0.503 nan 8.290 nan 0.000 0.519 202 G N -1.026 107.796 108.800 0.037 0.000 2.569 202 G HA2 0.468 4.428 3.960 -0.000 0.000 0.249 202 G HA3 0.468 4.428 3.960 -0.000 0.000 0.249 202 G C 0.622 175.644 174.900 0.202 0.000 1.216 202 G CA 0.093 45.285 45.100 0.153 0.000 0.845 202 G HN 0.241 nan 8.290 nan 0.000 0.568 203 Q N -0.525 119.286 119.800 0.019 0.000 2.392 203 Q HA 0.369 4.709 4.340 -0.000 0.000 0.203 203 Q C 1.165 177.142 176.000 -0.039 0.000 0.917 203 Q CA 0.962 56.680 55.803 -0.142 0.000 0.939 203 Q CB 0.891 29.228 28.738 -0.668 0.000 1.063 203 Q HN 0.950 nan 8.270 nan 0.000 0.516 204 G N -1.558 107.376 108.800 0.224 0.000 2.398 204 G HA2 0.287 4.247 3.960 -0.000 0.000 0.251 204 G HA3 0.287 4.247 3.960 -0.000 0.000 0.251 204 G C -1.974 173.201 174.900 0.458 0.000 1.277 204 G CA -0.160 45.068 45.100 0.214 0.000 0.927 204 G HN 0.123 nan 8.290 nan 0.000 0.477 205 V N -0.213 119.907 119.914 0.344 0.000 3.120 205 V HA 0.746 4.866 4.120 -0.000 0.000 0.303 205 V C -1.303 174.893 176.094 0.170 0.000 1.238 205 V CA -0.895 61.552 62.300 0.245 0.000 1.008 205 V CB 1.920 33.918 31.823 0.293 0.000 1.064 205 V HN 0.827 nan 8.190 nan 0.000 0.434 206 I N 4.738 125.352 120.570 0.074 0.000 2.359 206 I HA 0.482 4.652 4.170 -0.000 0.000 0.284 206 I C -0.064 176.045 176.117 -0.013 0.000 1.018 206 I CA -0.078 61.205 61.300 -0.028 0.000 1.173 206 I CB 1.671 39.601 38.000 -0.115 0.000 1.326 206 I HN 0.617 nan 8.210 nan 0.000 0.462 207 S N 4.539 120.241 115.700 0.003 0.000 2.472 207 S HA 0.431 4.901 4.470 -0.000 0.000 0.303 207 S C 0.766 175.326 174.600 -0.068 0.000 1.099 207 S CA -0.648 57.561 58.200 0.016 0.000 1.077 207 S CB 1.841 65.116 63.200 0.124 0.000 1.031 207 S HN 0.357 nan 8.310 nan 0.000 0.487 208 V N 5.263 125.122 119.914 -0.091 0.000 2.346 208 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 208 V C 2.164 178.178 176.094 -0.134 0.000 1.037 208 V CA 1.336 63.581 62.300 -0.091 0.000 1.029 208 V CB -0.590 31.192 31.823 -0.069 0.000 0.663 208 V HN 0.890 nan 8.190 nan 0.000 0.454 209 I N 0.976 121.392 120.570 -0.255 0.000 2.614 209 I HA -0.085 4.085 4.170 -0.000 0.000 0.258 209 I C 2.253 178.225 176.117 -0.243 0.000 1.189 209 I CA 1.281 62.400 61.300 -0.301 0.000 1.462 209 I CB -0.470 37.238 38.000 -0.487 0.000 1.092 209 I HN 0.186 nan 8.210 nan 0.000 0.442 210 A N -0.244 122.432 122.820 -0.241 0.000 2.178 210 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 210 A C 1.935 179.542 177.584 0.039 0.000 1.157 210 A CA 1.587 53.594 52.037 -0.050 0.000 0.689 210 A CB -1.137 17.884 19.000 0.034 0.000 0.787 210 A HN 0.568 nan 8.150 nan 0.000 0.465 211 N N -0.523 118.205 118.700 0.048 0.000 2.272 211 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 211 N C 1.369 177.110 175.510 0.384 0.000 1.014 211 N CA 1.916 55.084 53.050 0.198 0.000 0.870 211 N CB 0.002 38.586 38.487 0.162 0.000 0.975 211 N HN 0.554 nan 8.380 nan 0.000 0.433 212 V N -2.311 117.762 119.914 0.265 0.000 3.539 212 V HA 0.307 4.427 4.120 -0.000 0.000 0.262 212 V C 0.609 176.981 176.094 0.464 0.000 1.381 212 V CA -0.086 62.418 62.300 0.340 0.000 1.060 212 V CB -0.193 31.688 31.823 0.097 0.000 0.842 212 V HN 0.220 nan 8.190 nan 0.000 0.445 213 I N -1.906 118.837 120.570 0.289 0.000 2.976 213 I HA 0.538 4.708 4.170 -0.000 0.000 0.328 213 I C -1.461 174.777 176.117 0.202 0.000 1.396 213 I CA -1.871 59.597 61.300 0.281 0.000 0.869 213 I CB 1.176 39.292 38.000 0.193 0.000 2.156 213 I HN -0.064 nan 8.210 nan 0.000 0.595 214 P HA -0.221 nan 4.420 nan 0.000 0.215 214 P C 1.494 178.847 177.300 0.088 0.000 1.153 214 P CA 1.490 64.627 63.100 0.062 0.000 0.853 214 P CB 0.303 31.932 31.700 -0.118 0.000 0.788 215 K N 0.247 120.678 120.400 0.051 0.000 2.026 215 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 215 K C 2.063 178.752 176.600 0.149 0.000 1.048 215 K CA 1.640 57.967 56.287 0.066 0.000 0.929 215 K CB -0.157 32.370 32.500 0.045 0.000 0.713 215 K HN -0.049 nan 8.250 nan 0.000 0.439 216 E N -0.247 120.088 120.200 0.225 0.000 2.106 216 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 216 E C 1.638 178.437 176.600 0.332 0.000 0.984 216 E CA 1.014 57.587 56.400 0.289 0.000 0.806 216 E CB -0.166 29.794 29.700 0.433 0.000 0.750 216 E HN 0.231 nan 8.360 nan 0.000 0.458 217 F N 1.130 121.169 119.950 0.148 0.000 2.163 217 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 217 F C 2.390 178.306 175.800 0.194 0.000 1.094 217 F CA 1.278 59.377 58.000 0.165 0.000 1.290 217 F CB -0.187 38.887 39.000 0.123 0.000 1.017 217 F HN -0.038 nan 8.300 nan 0.000 0.483 218 Q N 0.671 120.602 119.800 0.217 0.000 2.124 218 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 218 Q C 2.115 178.194 176.000 0.131 0.000 0.977 218 Q CA 1.835 57.718 55.803 0.134 0.000 0.850 218 Q CB -0.662 28.131 28.738 0.092 0.000 0.901 218 Q HN 0.348 nan 8.270 nan 0.000 0.429 219 A N 0.270 123.167 122.820 0.129 0.000 1.978 219 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 219 A C 2.080 179.726 177.584 0.104 0.000 1.170 219 A CA 1.455 53.557 52.037 0.108 0.000 0.636 219 A CB -0.754 18.314 19.000 0.112 0.000 0.810 219 A HN 0.475 nan 8.150 nan 0.000 0.448 220 L N -2.407 118.889 121.223 0.122 0.000 2.017 220 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 220 L C 2.593 179.536 176.870 0.121 0.000 1.073 220 L CA 1.980 56.900 54.840 0.133 0.000 0.745 220 L CB -0.727 41.409 42.059 0.127 0.000 0.894 220 L HN 0.574 nan 8.230 nan 0.000 0.432 221 Y N 1.091 121.371 120.300 -0.033 0.000 2.145 221 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 221 Y C 2.403 178.207 175.900 -0.160 0.000 1.145 221 Y CA 1.818 59.760 58.100 -0.264 0.000 1.148 221 Y CB -0.194 38.039 38.460 -0.377 0.000 0.981 221 Y HN 0.211 nan 8.280 nan 0.000 0.507 222 D N 0.004 120.412 120.400 0.014 0.000 2.144 222 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 222 D C 2.257 178.504 176.300 -0.089 0.000 0.984 222 D CA 1.368 55.349 54.000 -0.031 0.000 0.834 222 D CB -0.519 40.313 40.800 0.054 0.000 0.955 222 D HN 0.493 nan 8.370 nan 0.000 0.465 223 A N 1.278 124.071 122.820 -0.045 0.000 1.877 223 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 223 A C 2.169 179.710 177.584 -0.071 0.000 1.186 223 A CA 2.393 54.412 52.037 -0.030 0.000 0.620 223 A CB -0.722 18.289 19.000 0.018 0.000 0.822 223 A HN 0.308 nan 8.150 nan 0.000 0.443 224 Q N -1.091 118.643 119.800 -0.109 0.000 2.167 224 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 224 Q C 1.788 177.664 176.000 -0.206 0.000 0.970 224 Q CA 1.877 57.606 55.803 -0.124 0.000 0.855 224 Q CB -0.901 27.793 28.738 -0.073 0.000 0.911 224 Q HN 0.439 nan 8.270 nan 0.000 0.438 225 Q N 0.471 120.066 119.800 -0.342 0.000 2.170 225 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 225 Q C 2.315 178.225 176.000 -0.150 0.000 0.976 225 Q CA 1.468 57.086 55.803 -0.307 0.000 0.858 225 Q CB -0.541 27.965 28.738 -0.387 0.000 0.907 225 Q HN 0.885 nan 8.270 nan 0.000 0.433 226 S N -1.611 114.022 115.700 -0.111 0.000 2.603 226 S HA 0.271 4.741 4.470 -0.000 0.000 0.220 226 S C 1.524 176.094 174.600 -0.049 0.000 0.967 226 S CA 0.733 58.896 58.200 -0.061 0.000 0.920 226 S CB 0.319 63.495 63.200 -0.040 0.000 0.773 226 S HN 0.854 nan 8.310 nan 0.000 0.529 227 G N 0.578 109.342 108.800 -0.059 0.000 2.163 227 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 227 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 227 G C -0.104 174.779 174.900 -0.028 0.000 0.991 227 G CA -0.072 45.003 45.100 -0.042 0.000 0.653 227 G HN 0.506 nan 8.290 nan 0.000 0.518 228 L N 1.505 122.713 121.223 -0.026 0.000 2.426 228 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 228 L C 1.226 178.094 176.870 -0.004 0.000 1.169 228 L CA 0.232 55.067 54.840 -0.008 0.000 0.836 228 L CB 0.058 42.118 42.059 0.001 0.000 1.112 228 L HN 0.418 nan 8.230 nan 0.000 0.465 229 D N 3.901 124.304 120.400 0.004 0.000 2.531 229 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 229 D C 0.742 177.064 176.300 0.037 0.000 1.144 229 D CA 0.214 54.224 54.000 0.016 0.000 0.869 229 D CB 0.125 40.934 40.800 0.014 0.000 1.160 229 D HN 0.685 nan 8.370 nan 0.000 0.484 230 I N -2.271 118.329 120.570 0.051 0.000 4.009 230 I HA 0.196 4.366 4.170 -0.000 0.000 0.331 230 I C 1.607 177.801 176.117 0.128 0.000 1.462 230 I CA -0.330 61.026 61.300 0.093 0.000 1.117 230 I CB 0.582 38.648 38.000 0.111 0.000 1.091 230 I HN 0.302 nan 8.210 nan 0.000 0.410 231 Q N 1.865 121.719 119.800 0.090 0.000 2.050 231 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 231 Q C 1.472 177.572 176.000 0.167 0.000 0.980 231 Q CA 2.326 58.195 55.803 0.110 0.000 0.840 231 Q CB -0.148 28.623 28.738 0.055 0.000 0.898 231 Q HN 0.496 nan 8.270 nan 0.000 0.424 232 D N -0.315 120.157 120.400 0.119 0.000 2.117 232 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 232 D C 1.725 178.103 176.300 0.130 0.000 0.982 232 D CA 0.884 54.950 54.000 0.110 0.000 0.828 232 D CB -0.181 40.661 40.800 0.071 0.000 0.967 232 D HN 0.293 nan 8.370 nan 0.000 0.464 233 Q N -0.786 119.099 119.800 0.141 0.000 2.170 233 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 233 Q C 1.940 178.067 176.000 0.211 0.000 0.976 233 Q CA 0.846 56.741 55.803 0.153 0.000 0.858 233 Q CB -0.169 28.654 28.738 0.143 0.000 0.907 233 Q HN 0.268 nan 8.270 nan 0.000 0.433 234 F N 0.998 121.013 119.950 0.109 0.000 2.234 234 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 234 F C 1.807 177.688 175.800 0.135 0.000 1.087 234 F CA 1.137 59.213 58.000 0.127 0.000 1.340 234 F CB 0.084 39.139 39.000 0.090 0.000 1.031 234 F HN -0.069 nan 8.300 nan 0.000 0.500 235 K N 0.522 120.997 120.400 0.125 0.000 2.015 235 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 235 K C -0.458 176.108 176.600 -0.057 0.000 1.052 235 K CA 2.299 58.617 56.287 0.052 0.000 0.937 235 K CB -1.685 30.873 32.500 0.097 0.000 0.719 235 K HN 0.296 nan 8.250 nan 0.000 0.446 236 P HA -0.127 nan 4.420 nan 0.000 0.219 236 P C 1.357 178.702 177.300 0.075 0.000 1.150 236 P CA 1.343 64.517 63.100 0.125 0.000 0.814 236 P CB -0.083 31.751 31.700 0.223 0.000 0.787 237 I N 0.035 120.535 120.570 -0.117 0.000 2.252 237 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 237 I C 2.712 178.493 176.117 -0.559 0.000 1.102 237 I CA 1.669 62.709 61.300 -0.434 0.000 1.385 237 I CB -1.334 36.469 38.000 -0.328 0.000 1.064 237 I HN -0.013 nan 8.210 nan 0.000 0.414 238 G N 0.400 108.685 108.800 -0.859 0.000 2.469 238 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 238 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 238 G C 1.650 176.455 174.900 -0.158 0.000 1.150 238 G CA 1.640 46.453 45.100 -0.479 0.000 0.763 238 G HN 0.300 nan 8.290 nan 0.000 0.561 239 T N 0.875 115.358 114.554 -0.119 0.000 2.746 239 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 239 T C 2.224 176.891 174.700 -0.054 0.000 1.039 239 T CA 1.174 63.249 62.100 -0.040 0.000 1.142 239 T CB -0.211 68.660 68.868 0.005 0.000 0.866 239 T HN 0.138 nan 8.240 nan 0.000 0.444 240 L N 0.961 122.116 121.223 -0.113 0.000 2.056 240 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 240 L C 2.114 178.913 176.870 -0.119 0.000 1.078 240 L CA 1.509 56.270 54.840 -0.133 0.000 0.749 240 L CB -0.760 41.119 42.059 -0.300 0.000 0.901 240 L HN 0.243 nan 8.230 nan 0.000 0.433 241 L N -1.275 119.865 121.223 -0.140 0.000 2.083 241 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 241 L C 2.486 179.340 176.870 -0.027 0.000 1.083 241 L CA 1.309 56.102 54.840 -0.078 0.000 0.752 241 L CB -0.718 41.322 42.059 -0.032 0.000 0.899 241 L HN 0.221 nan 8.230 nan 0.000 0.433 242 S N -0.052 115.639 115.700 -0.014 0.000 2.370 242 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 242 S C 2.193 176.792 174.600 -0.003 0.000 1.033 242 S CA 1.331 59.535 58.200 0.007 0.000 1.011 242 S CB -0.326 62.883 63.200 0.015 0.000 0.852 242 S HN 0.522 nan 8.310 nan 0.000 0.457 243 A N 0.905 123.717 122.820 -0.014 0.000 1.933 243 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 243 A C 2.046 179.619 177.584 -0.019 0.000 1.175 243 A CA 1.116 53.145 52.037 -0.013 0.000 0.628 243 A CB -0.589 18.404 19.000 -0.012 0.000 0.814 243 A HN 0.417 nan 8.150 nan 0.000 0.444 244 L N 0.801 122.007 121.223 -0.029 0.000 2.362 244 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 244 L C 2.473 179.334 176.870 -0.015 0.000 1.134 244 L CA 1.941 56.762 54.840 -0.032 0.000 0.807 244 L CB -0.311 41.717 42.059 -0.052 0.000 0.927 244 L HN 0.492 nan 8.230 nan 0.000 0.447 245 S N -2.499 113.198 115.700 -0.006 0.000 2.607 245 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 245 S C 1.938 176.541 174.600 0.006 0.000 0.969 245 S CA 0.684 58.887 58.200 0.005 0.000 0.927 245 S CB -0.730 62.478 63.200 0.014 0.000 0.772 245 S HN 0.258 nan 8.310 nan 0.000 0.533 246 V N 0.806 120.722 119.914 0.003 0.000 2.568 246 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 246 V C 0.525 176.625 176.094 0.010 0.000 1.072 246 V CA 2.231 64.534 62.300 0.006 0.000 1.084 246 V CB -0.308 31.518 31.823 0.004 0.000 0.676 246 V HN 0.654 nan 8.190 nan 0.000 0.469 247 D N -2.312 118.096 120.400 0.012 0.000 2.677 247 D HA 0.249 4.889 4.640 -0.000 0.000 0.298 247 D C -1.049 175.259 176.300 0.013 0.000 1.250 247 D CA -0.644 53.364 54.000 0.014 0.000 0.888 247 D CB 1.744 42.557 40.800 0.022 0.000 1.397 247 D HN 0.032 nan 8.370 nan 0.000 0.461 248 I N 2.098 122.675 120.570 0.011 0.000 2.533 248 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 248 I C 0.177 176.303 176.117 0.015 0.000 1.109 248 I CA -0.147 61.158 61.300 0.008 0.000 1.412 248 I CB -0.197 37.803 38.000 0.000 0.000 1.396 248 I HN 0.320 nan 8.210 nan 0.000 0.543 249 N N 9.162 127.869 118.700 0.013 0.000 2.412 249 N HA 0.112 4.852 4.740 -0.000 0.000 0.254 249 N C -2.044 173.479 175.510 0.021 0.000 1.232 249 N CA -0.850 52.209 53.050 0.016 0.000 0.880 249 N CB 0.631 39.124 38.487 0.010 0.000 1.076 249 N HN 0.429 nan 8.380 nan 0.000 0.458 250 P HA 0.133 nan 4.420 nan 0.000 0.254 250 P C 0.874 178.217 177.300 0.073 0.000 1.494 250 P CA 0.123 63.247 63.100 0.041 0.000 0.961 250 P CB -0.006 31.719 31.700 0.042 0.000 1.493 251 I N 1.144 121.758 120.570 0.073 0.000 2.127 251 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 251 I C -0.568 175.646 176.117 0.161 0.000 1.075 251 I CA 1.908 63.279 61.300 0.118 0.000 1.334 251 I CB -1.841 36.202 38.000 0.072 0.000 1.040 251 I HN 0.084 nan 8.210 nan 0.000 0.405 252 P HA -0.117 nan 4.420 nan 0.000 0.215 252 P C 1.850 179.120 177.300 -0.050 0.000 1.157 252 P CA 1.032 64.142 63.100 0.017 0.000 0.856 252 P CB 0.031 31.729 31.700 -0.004 0.000 0.786 253 I N 0.178 120.728 120.570 -0.032 0.000 2.264 253 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 253 I C 1.682 177.744 176.117 -0.091 0.000 1.111 253 I CA 1.739 63.001 61.300 -0.063 0.000 1.382 253 I CB -0.619 37.358 38.000 -0.039 0.000 1.060 253 I HN -0.186 nan 8.210 nan 0.000 0.418 254 K N 0.278 120.660 120.400 -0.030 0.000 2.362 254 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 254 K C 2.056 178.458 176.600 -0.331 0.000 1.046 254 K CA 0.976 57.253 56.287 -0.016 0.000 0.952 254 K CB -0.265 32.360 32.500 0.208 0.000 0.753 254 K HN 0.429 nan 8.250 nan 0.000 0.466 255 A N 1.310 123.705 122.820 -0.709 0.000 1.972 255 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 255 A C 2.006 179.251 177.584 -0.566 0.000 1.169 255 A CA 1.167 52.504 52.037 -1.166 0.000 0.635 255 A CB -0.330 18.154 19.000 -0.860 0.000 0.810 255 A HN 0.156 nan 8.150 nan 0.000 0.446 256 L N -0.774 120.233 121.223 -0.360 0.000 2.221 256 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 256 L C 2.937 179.665 176.870 -0.236 0.000 1.074 256 L CA 1.413 56.081 54.840 -0.287 0.000 0.795 256 L CB -0.928 40.968 42.059 -0.272 0.000 0.960 256 L HN 0.571 nan 8.230 nan 0.000 0.458 257 T N -2.247 112.196 114.554 -0.184 0.000 2.746 257 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 257 T C 2.100 176.721 174.700 -0.132 0.000 1.039 257 T CA 1.502 63.522 62.100 -0.134 0.000 1.142 257 T CB -0.653 68.116 68.868 -0.165 0.000 0.866 257 T HN 0.409 nan 8.240 nan 0.000 0.444 258 S N 0.816 116.440 115.700 -0.126 0.000 2.382 258 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 258 S C 1.950 176.480 174.600 -0.117 0.000 1.027 258 S CA 0.918 59.062 58.200 -0.094 0.000 0.991 258 S CB -1.176 62.012 63.200 -0.020 0.000 0.823 258 S HN 0.507 nan 8.310 nan 0.000 0.469 259 Y N 1.988 122.109 120.300 -0.299 0.000 2.256 259 Y HA 0.087 4.637 4.550 0.000 0.000 0.288 259 Y C 1.648 177.338 175.900 -0.351 0.000 1.155 259 Y CA 0.623 58.545 58.100 -0.297 0.000 1.203 259 Y CB -0.516 37.746 38.460 -0.329 0.000 0.980 259 Y HN 0.227 nan 8.280 nan 0.000 0.530 260 L N -0.378 120.584 121.223 -0.435 0.000 2.599 260 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 260 L C 1.798 178.091 176.870 -0.962 0.000 1.141 260 L CA 1.106 55.540 54.840 -0.677 0.000 0.877 260 L CB -0.560 41.113 42.059 -0.644 0.000 1.009 260 L HN 0.391 nan 8.230 nan 0.000 0.447 261 G N -1.683 106.695 108.800 -0.704 0.000 2.144 261 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 261 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 261 G C 0.044 174.597 174.900 -0.578 0.000 0.988 261 G CA -0.452 44.284 45.100 -0.606 0.000 0.659 261 G HN 0.126 nan 8.290 nan 0.000 0.522 262 F N 1.781 121.598 119.950 -0.221 0.000 2.303 262 F HA 0.592 5.119 4.527 -0.000 0.000 0.368 262 F C 1.179 176.885 175.800 -0.156 0.000 1.105 262 F CA -0.331 57.538 58.000 -0.219 0.000 1.153 262 F CB 0.786 39.545 39.000 -0.401 0.000 1.362 262 F HN 0.912 nan 8.300 nan 0.000 0.511 263 G N 2.643 111.475 108.800 0.053 0.000 2.855 263 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.352 263 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.352 263 G C -0.516 174.413 174.900 0.048 0.000 1.415 263 G CA -1.070 44.060 45.100 0.050 0.000 0.871 263 G HN 0.511 nan 8.290 nan 0.000 0.543 264 N N -1.089 117.665 118.700 0.090 0.000 2.458 264 N HA 0.403 5.143 4.740 -0.000 0.000 0.271 264 N C -0.129 175.494 175.510 0.188 0.000 1.210 264 N CA -0.486 52.629 53.050 0.109 0.000 0.978 264 N CB 0.419 38.963 38.487 0.094 0.000 1.206 264 N HN 0.537 nan 8.380 nan 0.000 0.536 265 Y N 1.124 121.436 120.300 0.020 0.000 2.568 265 Y HA 0.188 4.738 4.550 0.000 0.000 0.338 265 Y C -0.210 175.712 175.900 0.037 0.000 1.245 265 Y CA -0.440 57.671 58.100 0.018 0.000 1.667 265 Y CB -0.734 37.723 38.460 -0.005 0.000 1.568 265 Y HN 0.405 nan 8.280 nan 0.000 0.471 266 E N 5.468 125.756 120.200 0.147 0.000 2.275 266 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 266 E C -1.948 174.735 176.600 0.139 0.000 0.882 266 E CA -0.723 55.699 56.400 0.037 0.000 0.758 266 E CB 1.302 31.053 29.700 0.085 0.000 1.195 266 E HN 0.375 nan 8.360 nan 0.000 0.419 267 L N 3.188 124.410 121.223 -0.002 0.000 2.334 267 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 267 L C 0.131 176.969 176.870 -0.054 0.000 1.013 267 L CA -0.688 54.187 54.840 0.057 0.000 0.816 267 L CB 1.592 43.651 42.059 0.000 0.000 1.278 267 L HN 0.628 nan 8.230 nan 0.000 0.431 268 R N 1.655 122.127 120.500 -0.046 0.000 2.349 268 R HA 0.468 4.808 4.340 -0.000 0.000 0.299 268 R C -0.498 175.755 176.300 -0.077 0.000 1.027 268 R CA -0.668 55.337 56.100 -0.159 0.000 0.958 268 R CB 0.879 31.043 30.300 -0.227 0.000 1.047 268 R HN 0.537 nan 8.270 nan 0.000 0.468 269 L N 6.402 127.569 121.223 -0.092 0.000 2.514 269 L HA 0.045 4.385 4.340 -0.000 0.000 0.280 269 L C -0.992 175.851 176.870 -0.045 0.000 1.223 269 L CA -0.866 53.936 54.840 -0.064 0.000 0.864 269 L CB 0.626 42.645 42.059 -0.066 0.000 1.118 269 L HN 0.665 nan 8.230 nan 0.000 0.494 270 P HA 0.055 nan 4.420 nan 0.000 0.249 270 P C 0.236 177.514 177.300 -0.036 0.000 1.229 270 P CA 0.325 63.402 63.100 -0.039 0.000 0.788 270 P CB 0.350 32.028 31.700 -0.037 0.000 1.072 271 L N 0.771 121.977 121.223 -0.028 0.000 2.464 271 L HA 0.248 4.588 4.340 -0.000 0.000 0.264 271 L C 0.760 177.603 176.870 -0.044 0.000 1.199 271 L CA -0.476 54.351 54.840 -0.023 0.000 0.818 271 L CB 0.767 42.828 42.059 0.004 0.000 1.102 271 L HN -0.160 nan 8.230 nan 0.000 0.473 272 V N -1.735 118.148 119.914 -0.052 0.000 3.078 272 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 272 V C -0.082 175.938 176.094 -0.124 0.000 1.138 272 V CA -0.897 61.348 62.300 -0.090 0.000 1.007 272 V CB 1.644 33.420 31.823 -0.078 0.000 1.045 272 V HN 0.823 nan 8.190 nan 0.000 0.432 273 S N 2.483 118.037 115.700 -0.243 0.000 2.593 273 S HA 0.582 5.051 4.470 -0.000 0.000 0.269 273 S C 0.124 174.620 174.600 -0.173 0.000 1.334 273 S CA -0.647 57.292 58.200 -0.435 0.000 1.015 273 S CB 0.420 63.090 63.200 -0.884 0.000 0.912 273 S HN 0.822 nan 8.310 nan 0.000 0.541 274 L N 1.519 122.745 121.223 0.006 0.000 2.483 274 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 274 L C 1.185 178.077 176.870 0.037 0.000 1.220 274 L CA -0.002 54.887 54.840 0.082 0.000 0.833 274 L CB 0.028 42.198 42.059 0.184 0.000 1.102 274 L HN 0.749 nan 8.230 nan 0.000 0.490 275 E N 0.856 121.068 120.200 0.020 0.000 2.392 275 E HA -0.042 4.308 4.350 -0.000 0.000 0.256 275 E C 0.153 176.772 176.600 0.030 0.000 1.145 275 E CA -0.641 55.765 56.400 0.010 0.000 0.929 275 E CB 0.646 30.345 29.700 -0.001 0.000 0.998 275 E HN 0.504 nan 8.360 nan 0.000 0.442 276 D N 0.630 121.041 120.400 0.020 0.000 2.123 276 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 276 D C 2.026 178.332 176.300 0.010 0.000 0.992 276 D CA 2.117 56.130 54.000 0.022 0.000 0.833 276 D CB -0.558 40.249 40.800 0.012 0.000 0.954 276 D HN 0.595 nan 8.370 nan 0.000 0.455 277 T N -0.773 113.784 114.554 0.004 0.000 2.720 277 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 277 T C 1.498 176.194 174.700 -0.006 0.000 1.037 277 T CA 1.350 63.449 62.100 -0.003 0.000 1.144 277 T CB -0.310 68.557 68.868 -0.002 0.000 0.864 277 T HN -0.054 nan 8.240 nan 0.000 0.444 278 D N 1.151 121.553 120.400 0.003 0.000 2.144 278 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 278 D C 2.404 178.698 176.300 -0.010 0.000 0.978 278 D CA 1.415 55.416 54.000 0.002 0.000 0.833 278 D CB -0.695 40.114 40.800 0.015 0.000 0.961 278 D HN 0.427 nan 8.370 nan 0.000 0.470 279 T N 0.718 115.276 114.554 0.007 0.000 2.684 279 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 279 T C 2.237 176.866 174.700 -0.118 0.000 1.036 279 T CA 2.434 64.513 62.100 -0.035 0.000 1.148 279 T CB -0.306 68.591 68.868 0.048 0.000 0.863 279 T HN 0.351 nan 8.240 nan 0.000 0.436 280 K N 1.114 121.465 120.400 -0.082 0.000 2.026 280 K HA -0.018 4.302 4.320 -0.000 0.000 0.208 280 K C 2.512 179.056 176.600 -0.092 0.000 1.048 280 K CA 1.569 57.797 56.287 -0.099 0.000 0.929 280 K CB -1.417 31.052 32.500 -0.052 0.000 0.713 280 K HN 0.312 nan 8.250 nan 0.000 0.439 281 V N 0.682 120.562 119.914 -0.057 0.000 2.332 281 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 281 V C 2.511 178.575 176.094 -0.049 0.000 1.055 281 V CA 1.841 64.117 62.300 -0.040 0.000 1.038 281 V CB -0.385 31.425 31.823 -0.022 0.000 0.651 281 V HN 0.566 nan 8.190 nan 0.000 0.450 282 L N 0.219 121.398 121.223 -0.072 0.000 2.056 282 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 282 L C 2.550 179.362 176.870 -0.097 0.000 1.078 282 L CA 1.848 56.642 54.840 -0.076 0.000 0.749 282 L CB -0.726 41.275 42.059 -0.097 0.000 0.901 282 L HN 0.174 nan 8.230 nan 0.000 0.433 283 R N -0.398 119.969 120.500 -0.220 0.000 2.096 283 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 283 R C 2.127 178.376 176.300 -0.085 0.000 1.127 283 R CA 1.654 57.540 56.100 -0.357 0.000 0.968 283 R CB -0.328 29.433 30.300 -0.899 0.000 0.861 283 R HN 0.524 nan 8.270 nan 0.000 0.440 284 E N 0.364 120.529 120.200 -0.059 0.000 2.110 284 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 284 E C 2.023 178.658 176.600 0.058 0.000 0.988 284 E CA 1.067 57.480 56.400 0.021 0.000 0.804 284 E CB -0.061 29.639 29.700 0.000 0.000 0.745 284 E HN 0.372 nan 8.360 nan 0.000 0.458 285 A N 0.745 123.594 122.820 0.048 0.000 1.902 285 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 285 A C 2.018 179.679 177.584 0.128 0.000 1.181 285 A CA 1.340 53.418 52.037 0.067 0.000 0.623 285 A CB -0.761 18.261 19.000 0.037 0.000 0.818 285 A HN 0.437 nan 8.150 nan 0.000 0.443 286 Y N 1.118 121.447 120.300 0.048 0.000 2.145 286 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 286 Y C 1.902 177.921 175.900 0.198 0.000 1.145 286 Y CA 2.134 60.310 58.100 0.126 0.000 1.148 286 Y CB -0.163 38.365 38.460 0.114 0.000 0.981 286 Y HN 0.335 nan 8.280 nan 0.000 0.507 287 D N -0.632 119.884 120.400 0.192 0.000 2.117 287 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 287 D C 2.121 178.414 176.300 -0.012 0.000 0.987 287 D CA 1.969 56.021 54.000 0.087 0.000 0.829 287 D CB -0.497 40.417 40.800 0.189 0.000 0.961 287 D HN 0.395 nan 8.370 nan 0.000 0.460 288 T N 0.617 115.187 114.554 0.027 0.000 2.746 288 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 288 T C 1.698 176.392 174.700 -0.010 0.000 1.039 288 T CA 0.726 62.833 62.100 0.011 0.000 1.142 288 T CB -0.450 68.439 68.868 0.035 0.000 0.866 288 T HN 0.138 nan 8.240 nan 0.000 0.444 289 F N 2.421 122.296 119.950 -0.126 0.000 2.095 289 F HA -0.111 4.416 4.527 0.000 0.000 0.298 289 F C 2.099 177.795 175.800 -0.173 0.000 1.104 289 F CA 1.280 59.195 58.000 -0.142 0.000 1.232 289 F CB -0.147 38.760 39.000 -0.156 0.000 0.987 289 F HN -0.118 nan 8.300 nan 0.000 0.475 290 K N 0.738 120.931 120.400 -0.346 0.000 2.057 290 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 290 K C 2.346 178.773 176.600 -0.289 0.000 1.050 290 K CA 1.168 57.221 56.287 -0.390 0.000 0.935 290 K CB -1.220 31.084 32.500 -0.326 0.000 0.715 290 K HN 0.379 nan 8.250 nan 0.000 0.439 291 A N 1.052 123.755 122.820 -0.196 0.000 1.940 291 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 291 A C 2.388 179.880 177.584 -0.153 0.000 1.176 291 A CA 2.031 53.989 52.037 -0.131 0.000 0.631 291 A CB -0.954 18.000 19.000 -0.076 0.000 0.814 291 A HN 0.390 nan 8.150 nan 0.000 0.446 292 G N -0.572 108.103 108.800 -0.209 0.000 2.650 292 G HA2 0.108 4.068 3.960 -0.000 0.000 0.214 292 G HA3 0.108 4.068 3.960 -0.000 0.000 0.214 292 G C 0.647 175.418 174.900 -0.215 0.000 1.136 292 G CA 0.258 45.248 45.100 -0.184 0.000 0.789 292 G HN 0.661 nan 8.290 nan 0.000 0.536 293 E N 0.000 120.023 120.200 -0.295 0.000 2.725 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 293 E CA 0.000 56.255 56.400 -0.241 0.000 0.976 293 E CB 0.000 29.522 29.700 -0.296 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440