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 1g5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 E N -0.997 119.173 120.200 -0.050 0.000 4.205 2 E HA -0.283 4.092 4.350 0.042 0.000 0.310 2 E C 0.256 176.776 176.600 -0.133 0.000 0.654 2 E CA 2.088 58.445 56.400 -0.072 0.000 1.279 2 E CB -1.451 28.213 29.700 -0.059 0.000 1.720 2 E HN 0.690 nan 8.360 nan 0.000 0.403 3 N N -0.430 118.127 118.700 -0.238 0.000 2.236 3 N HA 0.236 5.001 4.740 0.042 0.000 0.196 3 N C -0.746 174.341 175.510 -0.705 0.000 1.114 3 N CA 0.327 53.097 53.050 -0.466 0.000 0.859 3 N CB 0.448 38.569 38.487 -0.610 0.000 0.982 3 N HN 0.016 nan 8.380 nan 0.000 0.493 4 F N 0.778 120.659 119.950 -0.115 0.000 2.529 4 F HA 0.411 4.963 4.527 0.043 0.000 0.320 4 F C -0.189 175.540 175.800 -0.118 0.000 1.118 4 F CA -1.025 56.903 58.000 -0.118 0.000 0.915 4 F CB 1.587 40.492 39.000 -0.157 0.000 1.161 4 F HN -0.201 nan 8.300 nan 0.000 0.445 5 Q N 3.152 123.006 119.800 0.091 0.000 2.400 5 Q HA 0.291 4.656 4.340 0.042 0.000 0.255 5 Q C -0.749 175.261 176.000 0.016 0.000 1.008 5 Q CA -0.760 55.055 55.803 0.021 0.000 0.841 5 Q CB 1.458 30.198 28.738 0.002 0.000 1.220 5 Q HN 0.478 nan 8.270 nan 0.000 0.474 6 K N 2.255 122.634 120.400 -0.035 0.000 2.250 6 K HA -0.011 4.334 4.320 0.042 0.000 0.277 6 K C 0.740 177.361 176.600 0.034 0.000 1.091 6 K CA -0.181 56.076 56.287 -0.050 0.000 1.046 6 K CB 0.373 32.749 32.500 -0.206 0.000 0.982 6 K HN 0.420 nan 8.250 nan 0.000 0.429 7 V N 2.525 122.468 119.914 0.047 0.000 2.307 7 V HA -0.222 3.924 4.120 0.042 0.000 0.245 7 V C 0.738 176.876 176.094 0.075 0.000 1.045 7 V CA 1.505 63.828 62.300 0.038 0.000 1.024 7 V CB -0.682 31.137 31.823 -0.007 0.000 0.651 7 V HN 0.908 nan 8.190 nan 0.000 0.449 8 E N -1.166 119.113 120.200 0.132 0.000 2.431 8 E HA 0.296 4.671 4.350 0.042 0.000 0.287 8 E C -0.895 175.807 176.600 0.171 0.000 1.032 8 E CA -0.827 55.658 56.400 0.142 0.000 0.839 8 E CB 1.080 30.823 29.700 0.072 0.000 1.218 8 E HN 0.114 nan 8.360 nan 0.000 0.424 9 K N 3.102 123.553 120.400 0.085 0.000 2.412 9 K HA 0.202 4.547 4.320 0.042 0.000 0.281 9 K C 0.582 177.124 176.600 -0.096 0.000 1.027 9 K CA -0.019 56.141 56.287 -0.212 0.000 0.989 9 K CB 0.415 32.748 32.500 -0.278 0.000 0.935 9 K HN 0.691 nan 8.250 nan 0.000 0.475 10 I N 0.445 120.956 120.570 -0.098 0.000 4.050 10 I HA 0.446 4.641 4.170 0.042 0.000 0.327 10 I C 0.256 176.346 176.117 -0.044 0.000 1.473 10 I CA -0.459 60.832 61.300 -0.015 0.000 1.124 10 I CB 0.792 38.841 38.000 0.082 0.000 1.129 10 I HN 0.705 nan 8.210 nan 0.000 0.428 11 G N 1.283 110.021 108.800 -0.103 0.000 2.337 11 G HA2 0.212 4.197 3.960 0.042 0.000 0.298 11 G HA3 0.212 4.197 3.960 0.042 0.000 0.298 11 G C -1.960 172.876 174.900 -0.108 0.000 1.335 11 G CA -0.854 44.194 45.100 -0.088 0.000 0.875 11 G HN 0.272 nan 8.290 nan 0.000 0.579 12 E N 0.055 120.207 120.200 -0.080 0.000 2.145 12 E HA 0.536 4.911 4.350 0.042 0.000 0.262 12 E C 0.743 177.309 176.600 -0.056 0.000 0.883 12 E CA -0.432 55.926 56.400 -0.070 0.000 0.748 12 E CB 1.883 31.544 29.700 -0.065 0.000 1.140 12 E HN 0.765 nan 8.360 nan 0.000 0.417 13 G N 1.293 110.073 108.800 -0.034 0.000 2.489 13 G HA2 0.033 4.018 3.960 0.042 0.000 0.271 13 G HA3 0.033 4.018 3.960 0.042 0.000 0.271 13 G C 1.170 176.049 174.900 -0.035 0.000 1.427 13 G CA 0.272 45.359 45.100 -0.021 0.000 1.057 13 G HN 0.527 nan 8.290 nan 0.000 0.532 14 T N -2.548 112.000 114.554 -0.009 0.000 2.639 14 T HA -0.144 4.231 4.350 0.042 0.000 0.261 14 T C 1.697 176.278 174.700 -0.197 0.000 1.053 14 T CA 1.701 63.755 62.100 -0.076 0.000 1.158 14 T CB -0.429 68.477 68.868 0.064 0.000 0.863 14 T HN 0.343 nan 8.240 nan 0.000 0.413 15 Y N 1.637 121.943 120.300 0.010 0.000 2.531 15 Y HA 0.612 5.188 4.550 0.044 0.000 0.249 15 Y C 1.222 177.129 175.900 0.013 0.000 1.168 15 Y CA -0.463 57.643 58.100 0.010 0.000 1.226 15 Y CB 0.958 39.425 38.460 0.011 0.000 1.177 15 Y HN 0.678 nan 8.280 nan 0.000 0.527 16 G N -0.557 108.320 108.800 0.129 0.000 2.550 16 G HA2 0.469 4.454 3.960 0.042 0.000 0.293 16 G HA3 0.469 4.454 3.960 0.042 0.000 0.293 16 G C -1.291 173.652 174.900 0.070 0.000 1.402 16 G CA -0.467 44.693 45.100 0.100 0.000 0.784 16 G HN -0.013 nan 8.290 nan 0.000 0.482 17 V N -1.958 118.005 119.914 0.082 0.000 3.083 17 V HA 0.815 4.960 4.120 0.042 0.000 0.306 17 V C -0.052 176.079 176.094 0.063 0.000 1.077 17 V CA -0.769 61.539 62.300 0.012 0.000 1.073 17 V CB 1.363 33.156 31.823 -0.049 0.000 1.081 17 V HN 0.697 nan 8.190 nan 0.000 0.474 18 V N 3.135 123.012 119.914 -0.062 0.000 2.525 18 V HA 0.551 4.696 4.120 0.042 0.000 0.299 18 V C -1.115 174.965 176.094 -0.023 0.000 1.034 18 V CA -0.334 61.999 62.300 0.055 0.000 0.863 18 V CB 1.288 33.131 31.823 0.034 0.000 0.999 18 V HN 0.864 nan 8.190 nan 0.000 0.423 19 Y N 2.146 122.502 120.300 0.092 0.000 2.524 19 Y HA 0.559 5.136 4.550 0.045 0.000 0.344 19 Y C 0.203 176.154 175.900 0.085 0.000 1.012 19 Y CA -1.124 57.023 58.100 0.077 0.000 1.068 19 Y CB 1.695 40.188 38.460 0.055 0.000 1.249 19 Y HN 0.463 nan 8.280 nan 0.000 0.468 20 K N 1.672 122.214 120.400 0.236 0.000 2.172 20 K HA 0.840 5.185 4.320 0.042 0.000 0.276 20 K C -1.193 175.436 176.600 0.049 0.000 1.013 20 K CA -0.282 56.059 56.287 0.089 0.000 0.913 20 K CB 0.659 33.143 32.500 -0.028 0.000 1.055 20 K HN 0.862 nan 8.250 nan 0.000 0.461 21 A N 4.132 126.951 122.820 -0.001 0.000 2.609 21 A HA 0.537 4.882 4.320 0.042 0.000 0.291 21 A C -1.346 176.271 177.584 0.055 0.000 1.096 21 A CA -0.984 51.072 52.037 0.031 0.000 0.684 21 A CB 1.270 20.297 19.000 0.045 0.000 1.282 21 A HN 0.804 nan 8.150 nan 0.000 0.412 22 R N 1.305 121.855 120.500 0.084 0.000 2.474 22 R HA 0.326 4.691 4.340 0.042 0.000 0.295 22 R C -0.527 175.870 176.300 0.162 0.000 0.980 22 R CA -0.843 55.303 56.100 0.078 0.000 0.934 22 R CB 1.106 31.415 30.300 0.013 0.000 1.101 22 R HN 0.704 nan 8.270 nan 0.000 0.469 23 N N 3.362 122.132 118.700 0.116 0.000 2.508 23 N HA -0.053 4.712 4.740 0.042 0.000 0.253 23 N C 0.787 176.184 175.510 -0.189 0.000 1.145 23 N CA 0.233 53.225 53.050 -0.096 0.000 0.973 23 N CB 0.649 39.121 38.487 -0.025 0.000 1.305 23 N HN 0.596 nan 8.380 nan 0.000 0.506 24 K N 2.515 122.780 120.400 -0.224 0.000 2.351 24 K HA -0.198 4.147 4.320 0.042 0.000 0.204 24 K C 0.734 177.245 176.600 -0.148 0.000 1.041 24 K CA 1.496 57.686 56.287 -0.163 0.000 0.935 24 K CB 0.290 32.684 32.500 -0.177 0.000 0.734 24 K HN 0.534 nan 8.250 nan 0.000 0.486 25 L N -1.818 119.295 121.223 -0.183 0.000 2.453 25 L HA 0.012 4.377 4.340 0.042 0.000 0.190 25 L C 2.334 179.148 176.870 -0.093 0.000 1.093 25 L CA 0.625 55.386 54.840 -0.131 0.000 0.834 25 L CB -0.444 41.526 42.059 -0.149 0.000 1.090 25 L HN -0.041 nan 8.230 nan 0.000 0.489 26 T N -0.391 114.106 114.554 -0.095 0.000 2.684 26 T HA -0.103 4.272 4.350 0.042 0.000 0.267 26 T C 1.482 176.164 174.700 -0.030 0.000 1.036 26 T CA 1.916 63.986 62.100 -0.049 0.000 1.148 26 T CB -0.481 68.371 68.868 -0.026 0.000 0.863 26 T HN 0.633 nan 8.240 nan 0.000 0.436 27 G N 1.472 110.254 108.800 -0.030 0.000 2.195 27 G HA2 -0.206 3.779 3.960 0.042 0.000 0.224 27 G HA3 -0.206 3.779 3.960 0.042 0.000 0.224 27 G C -0.007 174.894 174.900 0.001 0.000 0.990 27 G CA 0.163 45.253 45.100 -0.018 0.000 0.639 27 G HN 0.734 nan 8.290 nan 0.000 0.514 28 E N 0.902 121.113 120.200 0.019 0.000 2.331 28 E HA 0.561 4.936 4.350 0.042 0.000 0.272 28 E C -0.007 176.624 176.600 0.052 0.000 1.036 28 E CA -0.773 55.653 56.400 0.042 0.000 0.864 28 E CB 2.026 31.763 29.700 0.062 0.000 1.035 28 E HN 0.134 nan 8.360 nan 0.000 0.408 29 V N 3.830 123.761 119.914 0.028 0.000 2.583 29 V HA 0.249 4.394 4.120 0.042 0.000 0.287 29 V C 0.141 176.263 176.094 0.048 0.000 1.051 29 V CA -0.273 62.005 62.300 -0.036 0.000 1.010 29 V CB 1.105 32.826 31.823 -0.169 0.000 0.988 29 V HN 0.623 nan 8.190 nan 0.000 0.478 30 V N 3.885 123.830 119.914 0.051 0.000 3.182 30 V HA 0.949 5.094 4.120 0.042 0.000 0.308 30 V C -0.670 175.545 176.094 0.201 0.000 1.240 30 V CA -0.325 62.077 62.300 0.170 0.000 1.063 30 V CB 2.621 34.534 31.823 0.150 0.000 1.076 30 V HN 1.014 nan 8.190 nan 0.000 0.446 31 A N 2.972 125.963 122.820 0.285 0.000 2.318 31 A HA 0.847 5.192 4.320 0.042 0.000 0.317 31 A C -1.271 176.459 177.584 0.242 0.000 1.159 31 A CA -0.518 51.709 52.037 0.318 0.000 0.799 31 A CB 0.844 20.071 19.000 0.378 0.000 1.194 31 A HN 0.732 nan 8.150 nan 0.000 0.479 32 L N 1.854 123.195 121.223 0.197 0.000 2.325 32 L HA 0.575 4.940 4.340 0.042 0.000 0.278 32 L C 0.134 177.185 176.870 0.301 0.000 1.023 32 L CA -0.609 54.333 54.840 0.170 0.000 0.811 32 L CB 2.026 44.099 42.059 0.023 0.000 1.249 32 L HN 0.778 nan 8.230 nan 0.000 0.431 33 K N 4.028 124.620 120.400 0.319 0.000 2.483 33 K HA 0.304 4.649 4.320 0.042 0.000 0.256 33 K C -0.938 175.823 176.600 0.268 0.000 0.961 33 K CA -0.674 55.796 56.287 0.306 0.000 0.873 33 K CB 1.491 34.211 32.500 0.366 0.000 1.107 33 K HN 0.465 nan 8.250 nan 0.000 0.432 34 K N 6.504 127.062 120.400 0.263 0.000 2.156 34 K HA 0.380 4.725 4.320 0.042 0.000 0.271 34 K C -0.626 176.001 176.600 0.044 0.000 0.995 34 K CA -0.655 55.700 56.287 0.114 0.000 0.890 34 K CB 0.646 33.284 32.500 0.230 0.000 1.073 34 K HN 0.689 nan 8.250 nan 0.000 0.454 35 I N -0.281 120.247 120.570 -0.069 0.000 2.607 35 I HA 0.501 4.696 4.170 0.042 0.000 0.290 35 I C 0.137 176.236 176.117 -0.032 0.000 1.129 35 I CA -1.089 60.211 61.300 -0.000 0.000 1.042 35 I CB 1.589 39.615 38.000 0.042 0.000 1.242 35 I HN 0.919 nan 8.210 nan 0.000 0.421 47 T N 1.561 116.087 114.554 -0.048 0.000 2.803 47 T HA 0.174 4.549 4.350 0.042 0.000 0.269 47 T C 1.923 176.588 174.700 -0.059 0.000 1.052 47 T CA 1.605 63.679 62.100 -0.043 0.000 1.136 47 T CB -0.920 67.927 68.868 -0.035 0.000 0.864 47 T HN 0.880 nan 8.240 nan 0.000 0.467 48 A N 3.503 126.273 122.820 -0.083 0.000 1.824 48 A HA 0.031 4.376 4.320 0.042 0.000 0.215 48 A C 2.434 179.959 177.584 -0.099 0.000 1.209 48 A CA 1.871 53.846 52.037 -0.104 0.000 0.614 48 A CB -1.147 17.770 19.000 -0.139 0.000 0.852 48 A HN 0.770 nan 8.150 nan 0.000 0.447 49 I N -1.465 119.030 120.570 -0.126 0.000 2.231 49 I HA -0.418 3.777 4.170 0.042 0.000 0.251 49 I C 2.456 178.531 176.117 -0.070 0.000 1.076 49 I CA 2.568 63.799 61.300 -0.115 0.000 1.347 49 I CB -0.691 37.234 38.000 -0.125 0.000 1.038 49 I HN 0.435 nan 8.210 nan 0.000 0.429 50 R N 1.293 121.758 120.500 -0.058 0.000 2.070 50 R HA -0.160 4.205 4.340 0.042 0.000 0.232 50 R C 2.313 178.592 176.300 -0.035 0.000 1.138 50 R CA 1.954 58.031 56.100 -0.038 0.000 0.936 50 R CB -0.144 30.137 30.300 -0.032 0.000 0.839 50 R HN 0.418 nan 8.270 nan 0.000 0.429 51 E N 0.539 120.716 120.200 -0.039 0.000 2.265 51 E HA -0.154 4.221 4.350 0.042 0.000 0.196 51 E C 1.884 178.460 176.600 -0.039 0.000 0.996 51 E CA 0.639 57.020 56.400 -0.033 0.000 0.832 51 E CB -0.023 29.658 29.700 -0.030 0.000 0.756 51 E HN 0.435 nan 8.360 nan 0.000 0.491 52 I N 0.752 121.294 120.570 -0.047 0.000 2.617 52 I HA -0.088 4.107 4.170 0.042 0.000 0.256 52 I C 2.068 178.158 176.117 -0.046 0.000 1.167 52 I CA 0.624 61.895 61.300 -0.048 0.000 1.469 52 I CB -0.999 36.965 38.000 -0.060 0.000 1.098 52 I HN -0.061 nan 8.210 nan 0.000 0.436 53 S N 1.209 116.886 115.700 -0.038 0.000 2.359 53 S HA -0.096 4.399 4.470 0.042 0.000 0.224 53 S C 1.973 176.560 174.600 -0.022 0.000 1.035 53 S CA 0.997 59.181 58.200 -0.027 0.000 1.018 53 S CB -0.184 63.005 63.200 -0.019 0.000 0.876 53 S HN 0.283 nan 8.310 nan 0.000 0.448 54 L N 0.769 121.979 121.223 -0.021 0.000 2.265 54 L HA -0.012 4.353 4.340 0.042 0.000 0.215 54 L C 2.127 178.974 176.870 -0.037 0.000 1.117 54 L CA 1.088 55.920 54.840 -0.014 0.000 0.782 54 L CB -1.421 40.633 42.059 -0.008 0.000 0.914 54 L HN 0.293 nan 8.230 nan 0.000 0.441 55 L N -0.163 121.023 121.223 -0.061 0.000 2.109 55 L HA -0.117 4.248 4.340 0.042 0.000 0.207 55 L C 2.547 179.380 176.870 -0.061 0.000 1.086 55 L CA 1.457 56.241 54.840 -0.093 0.000 0.760 55 L CB -0.498 41.510 42.059 -0.085 0.000 0.910 55 L HN 0.086 nan 8.230 nan 0.000 0.437 56 K N 0.380 120.754 120.400 -0.044 0.000 2.217 56 K HA -0.077 4.268 4.320 0.042 0.000 0.202 56 K C 0.810 177.403 176.600 -0.012 0.000 1.051 56 K CA 1.046 57.312 56.287 -0.035 0.000 0.952 56 K CB 0.121 32.600 32.500 -0.035 0.000 0.736 56 K HN 0.389 nan 8.250 nan 0.000 0.453 57 E N 0.621 120.821 120.200 -0.001 0.000 2.405 57 E HA 0.043 4.418 4.350 0.042 0.000 0.214 57 E C -0.827 175.801 176.600 0.047 0.000 1.101 57 E CA -0.182 56.235 56.400 0.027 0.000 1.254 57 E CB 0.202 29.924 29.700 0.037 0.000 1.240 57 E HN -0.077 nan 8.360 nan 0.000 0.439 58 L N 1.457 122.694 121.223 0.022 0.000 2.495 58 L HA 0.335 4.700 4.340 0.042 0.000 0.248 58 L C -1.383 175.499 176.870 0.020 0.000 1.229 58 L CA -0.475 54.393 54.840 0.046 0.000 0.942 58 L CB 0.241 42.273 42.059 -0.044 0.000 1.242 58 L HN -0.079 nan 8.230 nan 0.000 0.484 59 N N 2.493 121.199 118.700 0.009 0.000 2.426 59 N HA 0.394 5.159 4.740 0.042 0.000 0.275 59 N C -1.149 174.198 175.510 -0.271 0.000 1.019 59 N CA -0.314 52.688 53.050 -0.082 0.000 0.941 59 N CB 1.375 39.838 38.487 -0.041 0.000 1.123 59 N HN 0.584 nan 8.380 nan 0.000 0.486 60 H N 1.046 119.873 119.070 -0.405 0.000 3.086 60 H HA 0.204 4.785 4.556 0.041 0.000 0.353 60 H C -2.039 173.114 175.328 -0.291 0.000 1.134 60 H CA -1.018 54.701 56.048 -0.548 0.000 1.248 60 H CB 2.111 31.317 29.762 -0.926 0.000 1.878 60 H HN 0.243 nan 8.280 nan 0.000 0.527 61 P HA -0.124 nan 4.420 nan 0.000 0.222 61 P C -0.285 176.957 177.300 -0.097 0.000 1.142 61 P CA 1.196 64.136 63.100 -0.266 0.000 0.788 61 P CB 0.304 31.813 31.700 -0.319 0.000 0.767 62 N N -0.774 117.986 118.700 0.101 0.000 2.238 62 N HA 0.250 5.015 4.740 0.042 0.000 0.222 62 N C 0.071 175.614 175.510 0.055 0.000 1.133 62 N CA -0.086 53.019 53.050 0.091 0.000 0.854 62 N CB 0.323 38.876 38.487 0.110 0.000 1.041 62 N HN 0.177 nan 8.380 nan 0.000 0.510 63 I N 0.735 121.344 120.570 0.064 0.000 2.498 63 I HA 0.266 4.461 4.170 0.042 0.000 0.290 63 I C -0.109 176.056 176.117 0.081 0.000 1.032 63 I CA -1.202 60.163 61.300 0.107 0.000 1.073 63 I CB 2.216 40.295 38.000 0.132 0.000 1.251 63 I HN -0.235 nan 8.210 nan 0.000 0.426 64 V N 5.937 125.910 119.914 0.097 0.000 2.788 64 V HA -0.035 4.111 4.120 0.042 0.000 0.307 64 V C 0.725 176.928 176.094 0.182 0.000 1.069 64 V CA 0.009 62.361 62.300 0.087 0.000 1.173 64 V CB 0.117 31.951 31.823 0.019 0.000 0.925 64 V HN 0.540 nan 8.190 nan 0.000 0.492 65 K N 3.969 124.467 120.400 0.164 0.000 2.316 65 K HA 0.232 4.577 4.320 0.042 0.000 0.289 65 K C -0.530 176.197 176.600 0.211 0.000 1.070 65 K CA -0.548 55.827 56.287 0.148 0.000 0.928 65 K CB 0.854 33.401 32.500 0.078 0.000 1.039 65 K HN 0.467 nan 8.250 nan 0.000 0.480 66 L N 6.159 127.453 121.223 0.118 0.000 2.342 66 L HA 0.050 4.415 4.340 0.042 0.000 0.285 66 L C 0.636 177.428 176.870 -0.129 0.000 1.095 66 L CA 0.117 54.866 54.840 -0.151 0.000 0.843 66 L CB 0.199 42.155 42.059 -0.172 0.000 1.201 66 L HN 0.512 nan 8.230 nan 0.000 0.445 67 L N 3.597 124.736 121.223 -0.141 0.000 2.034 67 L HA 0.213 4.578 4.340 0.042 0.000 0.203 67 L C 0.516 177.347 176.870 -0.066 0.000 1.074 67 L CA 1.176 55.981 54.840 -0.059 0.000 0.748 67 L CB -0.614 41.442 42.059 -0.004 0.000 0.905 67 L HN 0.680 nan 8.230 nan 0.000 0.439 68 D N -3.327 117.010 120.400 -0.104 0.000 2.579 68 D HA 0.530 5.195 4.640 0.042 0.000 0.257 68 D C -1.272 174.971 176.300 -0.095 0.000 1.176 68 D CA -0.328 53.637 54.000 -0.058 0.000 0.914 68 D CB 2.879 43.693 40.800 0.025 0.000 1.431 68 D HN -0.348 nan 8.370 nan 0.000 0.454 69 V N 2.043 121.938 119.914 -0.032 0.000 2.454 69 V HA 0.252 4.397 4.120 0.042 0.000 0.267 69 V C -0.426 175.708 176.094 0.067 0.000 0.993 69 V CA -0.681 61.612 62.300 -0.012 0.000 0.836 69 V CB 0.494 32.299 31.823 -0.031 0.000 1.055 69 V HN 0.494 nan 8.190 nan 0.000 0.452 70 I N 0.632 121.271 120.570 0.115 0.000 2.308 70 I HA 0.525 4.720 4.170 0.042 0.000 0.293 70 I C -0.020 176.242 176.117 0.242 0.000 1.078 70 I CA -0.037 61.364 61.300 0.167 0.000 1.292 70 I CB 0.451 38.556 38.000 0.175 0.000 1.423 70 I HN 0.585 nan 8.210 nan 0.000 0.493 71 H N 5.067 124.185 119.070 0.080 0.000 2.741 71 H HA 0.336 4.917 4.556 0.042 0.000 0.261 71 H C -0.811 174.554 175.328 0.063 0.000 1.365 71 H CA -0.394 55.687 56.048 0.054 0.000 1.266 71 H CB 0.484 30.257 29.762 0.018 0.000 1.485 71 H HN 0.729 nan 8.280 nan 0.000 0.529 72 T N 4.731 119.282 114.554 -0.005 0.000 2.947 72 T HA 0.197 4.572 4.350 0.042 0.000 0.337 72 T C -0.669 173.979 174.700 -0.086 0.000 1.139 72 T CA -0.579 61.477 62.100 -0.074 0.000 0.992 72 T CB -0.386 68.518 68.868 0.061 0.000 1.043 72 T HN 0.892 nan 8.240 nan 0.000 0.498 73 E N 4.837 124.909 120.200 -0.213 0.000 3.055 73 E HA -0.321 4.054 4.350 0.042 0.000 0.241 73 E C 0.743 177.326 176.600 -0.028 0.000 2.002 73 E CA 0.418 56.751 56.400 -0.112 0.000 0.930 73 E CB -0.403 29.264 29.700 -0.055 0.000 0.925 73 E HN 0.893 nan 8.360 nan 0.000 0.337 74 N N 0.385 119.096 118.700 0.017 0.000 3.158 74 N HA -0.225 4.540 4.740 0.042 0.000 0.224 74 N C -0.269 175.261 175.510 0.034 0.000 0.158 74 N CA 2.174 55.252 53.050 0.047 0.000 3.883 74 N CB -0.786 37.713 38.487 0.020 0.000 1.031 74 N HN 0.426 nan 8.380 nan 0.000 0.236 75 K N 1.755 122.143 120.400 -0.020 0.000 2.416 75 K HA 0.279 4.624 4.320 0.042 0.000 0.283 75 K C -0.221 176.249 176.600 -0.216 0.000 1.037 75 K CA -0.055 56.139 56.287 -0.155 0.000 0.995 75 K CB 0.690 33.083 32.500 -0.179 0.000 0.938 75 K HN 0.246 nan 8.250 nan 0.000 0.475 76 L N 4.953 126.009 121.223 -0.279 0.000 2.319 76 L HA 0.355 4.720 4.340 0.042 0.000 0.281 76 L C -1.580 175.107 176.870 -0.305 0.000 1.005 76 L CA -0.653 54.085 54.840 -0.169 0.000 0.828 76 L CB 0.422 42.447 42.059 -0.057 0.000 1.227 76 L HN 0.421 nan 8.230 nan 0.000 0.415 77 Y N 5.103 125.432 120.300 0.047 0.000 2.387 77 Y HA 0.649 5.224 4.550 0.041 0.000 0.330 77 Y C -0.245 175.632 175.900 -0.039 0.000 1.133 77 Y CA -0.643 57.461 58.100 0.006 0.000 1.152 77 Y CB 1.510 39.952 38.460 -0.030 0.000 1.215 77 Y HN 0.410 nan 8.280 nan 0.000 0.466 78 L N 3.362 124.653 121.223 0.112 0.000 2.356 78 L HA 0.587 4.952 4.340 0.042 0.000 0.277 78 L C -1.205 175.558 176.870 -0.179 0.000 0.996 78 L CA -1.041 53.740 54.840 -0.098 0.000 0.822 78 L CB 1.764 43.791 42.059 -0.054 0.000 1.256 78 L HN 0.331 nan 8.230 nan 0.000 0.413 79 V N 3.635 123.342 119.914 -0.345 0.000 2.328 79 V HA 0.432 4.577 4.120 0.042 0.000 0.278 79 V C -0.358 175.546 176.094 -0.316 0.000 1.021 79 V CA -0.321 61.826 62.300 -0.256 0.000 0.838 79 V CB 0.889 32.590 31.823 -0.205 0.000 0.999 79 V HN 0.385 nan 8.190 nan 0.000 0.447 80 F N 2.109 122.077 119.950 0.030 0.000 2.523 80 F HA 0.512 5.067 4.527 0.046 0.000 0.329 80 F C 0.893 176.739 175.800 0.077 0.000 1.061 80 F CA -1.078 56.953 58.000 0.052 0.000 0.967 80 F CB 1.142 40.175 39.000 0.055 0.000 1.218 80 F HN 0.610 nan 8.300 nan 0.000 0.480 81 E N 0.626 120.993 120.200 0.279 0.000 2.422 81 E HA 0.075 4.450 4.350 0.042 0.000 0.260 81 E C -1.319 175.417 176.600 0.227 0.000 1.108 81 E CA -0.345 56.175 56.400 0.200 0.000 0.943 81 E CB 0.678 30.452 29.700 0.123 0.000 0.961 81 E HN 0.466 nan 8.360 nan 0.000 0.443 82 F N 3.003 123.006 119.950 0.088 0.000 2.405 82 F HA 0.299 4.852 4.527 0.043 0.000 0.355 82 F C -0.982 174.850 175.800 0.054 0.000 1.121 82 F CA -1.020 57.027 58.000 0.079 0.000 1.112 82 F CB 0.696 39.752 39.000 0.092 0.000 1.126 82 F HN 0.330 nan 8.300 nan 0.000 0.481 83 L N 7.018 127.754 121.223 -0.811 0.000 2.334 83 L HA 0.253 4.618 4.340 0.042 0.000 0.275 83 L C 1.365 177.785 176.870 -0.751 0.000 1.036 83 L CA -0.365 54.088 54.840 -0.645 0.000 0.807 83 L CB 1.494 43.290 42.059 -0.438 0.000 1.231 83 L HN 0.820 nan 8.230 nan 0.000 0.438 84 H N 1.056 119.895 119.070 -0.384 0.000 2.353 84 H HA -0.105 4.475 4.556 0.040 0.000 0.298 84 H C 0.476 175.700 175.328 -0.174 0.000 1.103 84 H CA 1.045 56.974 56.048 -0.198 0.000 1.293 84 H CB 0.512 30.216 29.762 -0.098 0.000 1.372 84 H HN 0.478 nan 8.280 nan 0.000 0.501 85 Q N 0.603 120.351 119.800 -0.088 0.000 2.647 85 Q HA 0.057 4.422 4.340 0.042 0.000 0.283 85 Q C -1.833 174.094 176.000 -0.121 0.000 0.943 85 Q CA -0.802 54.957 55.803 -0.072 0.000 0.813 85 Q CB 1.899 30.632 28.738 -0.008 0.000 1.477 85 Q HN 0.258 nan 8.270 nan 0.000 0.393 86 D N 1.660 122.009 120.400 -0.084 0.000 2.387 86 D HA 0.112 4.777 4.640 0.042 0.000 0.255 86 D C 0.727 176.999 176.300 -0.046 0.000 1.081 86 D CA -0.520 53.419 54.000 -0.100 0.000 0.994 86 D CB 1.196 41.941 40.800 -0.092 0.000 1.127 86 D HN 0.531 nan 8.370 nan 0.000 0.513 87 L N 0.534 121.716 121.223 -0.069 0.000 2.156 87 L HA -0.059 4.306 4.340 0.042 0.000 0.208 87 L C 2.426 179.338 176.870 0.070 0.000 1.095 87 L CA 1.634 56.480 54.840 0.010 0.000 0.770 87 L CB -0.703 41.313 42.059 -0.070 0.000 0.914 87 L HN 0.604 nan 8.230 nan 0.000 0.439 88 K N -0.681 119.730 120.400 0.017 0.000 2.002 88 K HA -0.205 4.140 4.320 0.042 0.000 0.209 88 K C 2.131 178.765 176.600 0.056 0.000 1.048 88 K CA 1.302 57.608 56.287 0.032 0.000 0.930 88 K CB -0.045 32.459 32.500 0.006 0.000 0.714 88 K HN 0.037 nan 8.250 nan 0.000 0.438 89 K N 0.413 120.849 120.400 0.060 0.000 2.032 89 K HA -0.183 4.162 4.320 0.042 0.000 0.209 89 K C 2.007 178.686 176.600 0.132 0.000 1.048 89 K CA 1.676 58.010 56.287 0.077 0.000 0.927 89 K CB -0.624 31.917 32.500 0.068 0.000 0.712 89 K HN 0.309 nan 8.250 nan 0.000 0.441 90 F N 1.267 121.220 119.950 0.006 0.000 2.069 90 F HA -0.266 4.297 4.527 0.059 0.000 0.298 90 F C 2.344 178.171 175.800 0.044 0.000 1.113 90 F CA 1.486 59.503 58.000 0.029 0.000 1.214 90 F CB -0.086 38.938 39.000 0.039 0.000 0.978 90 F HN -0.055 nan 8.300 nan 0.000 0.474 91 M N 0.133 119.707 119.600 -0.044 0.000 2.080 91 M HA -0.263 4.242 4.480 0.042 0.000 0.260 91 M C 1.717 177.950 176.300 -0.111 0.000 1.068 91 M CA 1.878 57.099 55.300 -0.131 0.000 1.109 91 M CB -0.689 31.912 32.600 0.003 0.000 1.342 91 M HN 0.091 nan 8.290 nan 0.000 0.405 92 D N 0.735 121.114 120.400 -0.035 0.000 2.116 92 D HA -0.139 4.527 4.640 0.042 0.000 0.193 92 D C 1.914 178.188 176.300 -0.045 0.000 0.998 92 D CA 1.827 55.816 54.000 -0.019 0.000 0.836 92 D CB -0.250 40.558 40.800 0.012 0.000 0.951 92 D HN 0.388 nan 8.370 nan 0.000 0.449 93 A N -0.181 122.604 122.820 -0.057 0.000 2.168 93 A HA -0.011 4.334 4.320 0.042 0.000 0.215 93 A C 1.884 179.398 177.584 -0.117 0.000 1.152 93 A CA 0.938 52.943 52.037 -0.053 0.000 0.716 93 A CB 0.102 19.109 19.000 0.012 0.000 0.794 93 A HN 0.113 nan 8.150 nan 0.000 0.465 94 S N -0.895 114.673 115.700 -0.221 0.000 2.593 94 S HA 0.410 4.905 4.470 0.042 0.000 0.236 94 S C 1.624 176.142 174.600 -0.138 0.000 0.991 94 S CA 0.242 58.303 58.200 -0.232 0.000 0.963 94 S CB 0.499 63.421 63.200 -0.463 0.000 0.865 94 S HN 0.685 nan 8.310 nan 0.000 0.488 95 A N 1.833 124.597 122.820 -0.095 0.000 1.978 95 A HA -0.023 4.322 4.320 0.042 0.000 0.220 95 A C 1.940 179.497 177.584 -0.044 0.000 1.170 95 A CA 0.989 52.990 52.037 -0.059 0.000 0.636 95 A CB -0.422 18.556 19.000 -0.038 0.000 0.810 95 A HN 0.496 nan 8.150 nan 0.000 0.448 96 L N 0.104 121.303 121.223 -0.039 0.000 2.179 96 L HA -0.054 4.311 4.340 0.042 0.000 0.208 96 L C 2.239 179.092 176.870 -0.028 0.000 1.096 96 L CA 2.615 57.438 54.840 -0.028 0.000 0.779 96 L CB -0.929 41.119 42.059 -0.019 0.000 0.922 96 L HN 0.609 nan 8.230 nan 0.000 0.443 97 T N -3.463 111.070 114.554 -0.034 0.000 3.000 97 T HA 0.395 4.770 4.350 0.042 0.000 0.248 97 T C 1.020 175.700 174.700 -0.033 0.000 1.034 97 T CA 0.420 62.503 62.100 -0.028 0.000 1.060 97 T CB 0.329 69.184 68.868 -0.022 0.000 0.983 97 T HN 0.552 nan 8.240 nan 0.000 0.482 98 G N 1.363 110.131 108.800 -0.053 0.000 2.730 98 G HA2 -0.042 3.943 3.960 0.042 0.000 0.686 98 G HA3 -0.042 3.943 3.960 0.042 0.000 0.686 98 G C -0.724 174.142 174.900 -0.056 0.000 1.343 98 G CA -0.640 44.429 45.100 -0.052 0.000 0.826 98 G HN 0.640 nan 8.290 nan 0.000 0.582 99 I N 2.940 123.487 120.570 -0.040 0.000 2.371 99 I HA 0.266 4.461 4.170 0.042 0.000 0.290 99 I C -1.203 174.939 176.117 0.041 0.000 1.028 99 I CA -1.685 59.616 61.300 0.001 0.000 1.345 99 I CB 1.318 39.358 38.000 0.068 0.000 1.407 99 I HN 0.367 nan 8.210 nan 0.000 0.501 100 P HA -0.073 nan 4.420 nan 0.000 0.265 100 P C 0.868 178.190 177.300 0.037 0.000 1.193 100 P CA -0.274 62.844 63.100 0.030 0.000 0.765 100 P CB 1.274 32.987 31.700 0.021 0.000 0.823 101 L N 5.211 126.460 121.223 0.043 0.000 2.010 101 L HA -0.168 4.197 4.340 0.042 0.000 0.219 101 L C -0.680 176.205 176.870 0.024 0.000 1.077 101 L CA 2.899 57.778 54.840 0.065 0.000 0.773 101 L CB -2.637 39.458 42.059 0.060 0.000 0.892 101 L HN 0.321 nan 8.230 nan 0.000 0.436 102 P HA -0.190 nan 4.420 nan 0.000 0.216 102 P C 1.828 179.076 177.300 -0.087 0.000 1.150 102 P CA 1.109 64.171 63.100 -0.064 0.000 0.843 102 P CB 0.020 31.683 31.700 -0.062 0.000 0.787 103 L N -0.964 120.204 121.223 -0.092 0.000 2.068 103 L HA -0.031 4.334 4.340 0.042 0.000 0.204 103 L C 2.144 178.890 176.870 -0.207 0.000 1.076 103 L CA 1.514 56.218 54.840 -0.227 0.000 0.753 103 L CB -1.140 40.810 42.059 -0.181 0.000 0.910 103 L HN -0.130 nan 8.230 nan 0.000 0.439 104 I N -0.285 120.291 120.570 0.011 0.000 2.248 104 I HA -0.363 3.832 4.170 0.042 0.000 0.248 104 I C 2.513 178.733 176.117 0.173 0.000 1.107 104 I CA 1.679 63.077 61.300 0.164 0.000 1.373 104 I CB -0.366 37.779 38.000 0.240 0.000 1.055 104 I HN 0.338 nan 8.210 nan 0.000 0.418 105 K N 0.395 120.861 120.400 0.110 0.000 2.062 105 K HA -0.167 4.178 4.320 0.042 0.000 0.205 105 K C 2.368 179.053 176.600 0.142 0.000 1.051 105 K CA 1.512 57.875 56.287 0.128 0.000 0.941 105 K CB -0.055 32.393 32.500 -0.087 0.000 0.719 105 K HN 0.097 nan 8.250 nan 0.000 0.440 106 S N -0.454 115.249 115.700 0.006 0.000 2.356 106 S HA -0.159 4.336 4.470 0.042 0.000 0.223 106 S C 1.869 176.562 174.600 0.155 0.000 1.032 106 S CA 1.065 59.271 58.200 0.011 0.000 1.005 106 S CB -0.384 62.745 63.200 -0.118 0.000 0.867 106 S HN 0.385 nan 8.310 nan 0.000 0.449 107 Y N 1.160 121.501 120.300 0.068 0.000 2.145 107 Y HA -0.015 4.557 4.550 0.037 0.000 0.286 107 Y C 2.312 178.222 175.900 0.018 0.000 1.145 107 Y CA 0.623 58.744 58.100 0.034 0.000 1.148 107 Y CB -1.287 37.197 38.460 0.041 0.000 0.981 107 Y HN 0.278 nan 8.280 nan 0.000 0.507 108 L N -0.799 120.557 121.223 0.222 0.000 2.042 108 L HA -0.228 4.137 4.340 0.042 0.000 0.210 108 L C 2.297 179.188 176.870 0.034 0.000 1.076 108 L CA 1.507 56.407 54.840 0.101 0.000 0.749 108 L CB -1.091 41.009 42.059 0.068 0.000 0.893 108 L HN 0.206 nan 8.230 nan 0.000 0.432 109 F N -0.295 119.532 119.950 -0.205 0.000 2.102 109 F HA -0.294 4.257 4.527 0.040 0.000 0.298 109 F C 2.486 178.127 175.800 -0.265 0.000 1.105 109 F CA 1.789 59.473 58.000 -0.526 0.000 1.239 109 F CB -0.012 38.651 39.000 -0.561 0.000 0.991 109 F HN 0.188 nan 8.300 nan 0.000 0.474 110 Q N -0.271 119.484 119.800 -0.075 0.000 2.079 110 Q HA -0.200 4.165 4.340 0.042 0.000 0.200 110 Q C 2.112 178.026 176.000 -0.143 0.000 0.974 110 Q CA 1.318 57.053 55.803 -0.112 0.000 0.840 110 Q CB -0.329 28.423 28.738 0.023 0.000 0.898 110 Q HN 0.335 nan 8.270 nan 0.000 0.430 111 L N 0.514 121.669 121.223 -0.112 0.000 2.042 111 L HA -0.172 4.193 4.340 0.042 0.000 0.210 111 L C 2.069 178.836 176.870 -0.172 0.000 1.076 111 L CA 1.615 56.373 54.840 -0.136 0.000 0.749 111 L CB -0.710 41.279 42.059 -0.116 0.000 0.893 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 L N -1.568 119.536 121.223 -0.198 0.000 2.141 112 L HA -0.222 4.143 4.340 0.042 0.000 0.209 112 L C 2.529 179.248 176.870 -0.250 0.000 1.094 112 L CA 0.876 55.593 54.840 -0.206 0.000 0.763 112 L CB -0.359 41.575 42.059 -0.207 0.000 0.908 112 L HN 0.380 nan 8.230 nan 0.000 0.437 113 Q N -0.506 119.105 119.800 -0.316 0.000 2.119 113 Q HA -0.129 4.236 4.340 0.042 0.000 0.201 113 Q C 2.294 178.157 176.000 -0.229 0.000 0.972 113 Q CA 1.374 57.028 55.803 -0.249 0.000 0.847 113 Q CB -0.266 28.331 28.738 -0.235 0.000 0.903 113 Q HN 0.605 nan 8.270 nan 0.000 0.433 114 G N 0.556 109.202 108.800 -0.257 0.000 2.402 114 G HA2 -0.215 3.770 3.960 0.042 0.000 0.216 114 G HA3 -0.215 3.770 3.960 0.042 0.000 0.216 114 G C 1.305 176.057 174.900 -0.246 0.000 1.162 114 G CA 0.362 45.231 45.100 -0.386 0.000 0.777 114 G HN 0.127 nan 8.290 nan 0.000 0.539 115 L N 1.445 122.521 121.223 -0.244 0.000 2.046 115 L HA 0.074 4.439 4.340 0.042 0.000 0.208 115 L C 3.281 179.886 176.870 -0.441 0.000 1.077 115 L CA 1.696 56.296 54.840 -0.399 0.000 0.747 115 L CB -0.962 40.872 42.059 -0.375 0.000 0.896 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 A N -1.199 121.493 122.820 -0.214 0.000 1.908 116 A HA -0.300 4.046 4.320 0.042 0.000 0.218 116 A C 2.310 179.889 177.584 -0.009 0.000 1.181 116 A CA 1.937 53.932 52.037 -0.071 0.000 0.627 116 A CB -1.053 17.924 19.000 -0.039 0.000 0.818 116 A HN 0.409 nan 8.150 nan 0.000 0.445 117 F N 1.297 121.132 119.950 -0.191 0.000 2.046 117 F HA -0.291 4.260 4.527 0.041 0.000 0.297 117 F C 2.626 178.407 175.800 -0.032 0.000 1.123 117 F CA 2.211 60.124 58.000 -0.144 0.000 1.199 117 F CB -0.583 38.154 39.000 -0.438 0.000 0.972 117 F HN 0.442 nan 8.300 nan 0.000 0.474 118 C N -0.777 118.556 119.300 0.055 0.000 2.456 118 C HA -0.019 4.466 4.460 0.042 0.000 0.279 118 C C 2.490 177.595 174.990 0.192 0.000 1.427 118 C CA 0.306 59.359 59.018 0.058 0.000 1.778 118 C CB -1.998 25.871 27.740 0.214 0.000 1.842 118 C HN 0.475 nan 8.230 nan 0.000 0.531 119 H N 1.336 120.445 119.070 0.065 0.000 2.462 119 H HA 0.053 4.634 4.556 0.041 0.000 0.292 119 H C 2.467 177.811 175.328 0.027 0.000 1.049 119 H CA 1.586 57.673 56.048 0.065 0.000 1.334 119 H CB -0.389 29.414 29.762 0.068 0.000 1.404 119 H HN 0.465 nan 8.280 nan 0.000 0.544 120 S N 0.019 115.790 115.700 0.118 0.000 2.368 120 S HA -0.145 4.350 4.470 0.042 0.000 0.225 120 S C 1.091 175.655 174.600 -0.059 0.000 1.030 120 S CA 1.126 59.330 58.200 0.006 0.000 0.999 120 S CB -0.172 62.991 63.200 -0.061 0.000 0.844 120 S HN 0.594 nan 8.310 nan 0.000 0.459 121 H N 0.603 119.570 119.070 -0.171 0.000 2.555 121 H HA 0.362 4.943 4.556 0.042 0.000 0.283 121 H C 0.474 175.776 175.328 -0.045 0.000 1.037 121 H CA -0.099 55.867 56.048 -0.136 0.000 1.169 121 H CB -0.219 29.423 29.762 -0.199 0.000 1.375 121 H HN 0.144 nan 8.280 nan 0.000 0.582 122 R N -0.373 120.178 120.500 0.086 0.000 3.502 122 R HA -0.134 4.231 4.340 0.042 0.000 0.266 122 R C -0.976 175.386 176.300 0.104 0.000 1.077 122 R CA 0.359 56.502 56.100 0.072 0.000 0.718 122 R CB -1.833 28.482 30.300 0.026 0.000 1.120 122 R HN 0.087 nan 8.270 nan 0.000 0.457 123 V N 2.501 122.514 119.914 0.165 0.000 2.384 123 V HA 0.408 4.553 4.120 0.042 0.000 0.287 123 V C 0.485 176.772 176.094 0.322 0.000 1.020 123 V CA -0.631 61.779 62.300 0.183 0.000 0.850 123 V CB 1.541 33.431 31.823 0.111 0.000 0.987 123 V HN 0.163 nan 8.190 nan 0.000 0.436 124 L N 2.537 123.943 121.223 0.305 0.000 2.334 124 L HA 0.621 4.986 4.340 0.042 0.000 0.272 124 L C 1.296 178.420 176.870 0.424 0.000 1.020 124 L CA -0.757 54.314 54.840 0.384 0.000 0.812 124 L CB 0.938 43.166 42.059 0.282 0.000 1.264 124 L HN 0.565 nan 8.230 nan 0.000 0.439 125 H N 1.651 120.897 119.070 0.294 0.000 2.329 125 H HA 0.049 4.630 4.556 0.043 0.000 0.306 125 H C 0.882 176.270 175.328 0.101 0.000 1.062 125 H CA 1.714 57.810 56.048 0.081 0.000 1.364 125 H CB 0.525 30.168 29.762 -0.199 0.000 1.409 125 H HN 0.792 nan 8.280 nan 0.000 0.519 126 R N -1.000 119.657 120.500 0.262 0.000 3.769 126 R HA -0.195 4.170 4.340 0.042 0.000 0.443 126 R C -0.204 176.197 176.300 0.168 0.000 0.647 126 R CA 1.582 57.794 56.100 0.188 0.000 1.563 126 R CB -1.455 28.951 30.300 0.177 0.000 2.174 126 R HN 0.342 nan 8.270 nan 0.000 0.403 127 D N 0.196 120.771 120.400 0.292 0.000 2.952 127 D HA 0.234 4.899 4.640 0.042 0.000 0.373 127 D C -1.119 175.340 176.300 0.265 0.000 1.360 127 D CA -0.430 53.703 54.000 0.222 0.000 0.788 127 D CB 0.441 41.294 40.800 0.089 0.000 1.192 127 D HN -0.011 nan 8.370 nan 0.000 0.462 128 L N 1.466 122.752 121.223 0.104 0.000 2.455 128 L HA 0.364 4.729 4.340 0.042 0.000 0.272 128 L C -0.093 176.602 176.870 -0.292 0.000 1.174 128 L CA 0.997 55.649 54.840 -0.314 0.000 0.869 128 L CB 0.131 42.006 42.059 -0.306 0.000 1.130 128 L HN 0.090 nan 8.230 nan 0.000 0.474 129 K N 3.637 123.791 120.400 -0.410 0.000 2.658 129 K HA 0.293 4.638 4.320 0.042 0.000 0.293 129 K C -2.308 174.037 176.600 -0.424 0.000 1.026 129 K CA -1.274 54.661 56.287 -0.588 0.000 0.871 129 K CB 1.251 33.529 32.500 -0.370 0.000 1.524 129 K HN 0.085 nan 8.250 nan 0.000 0.400 130 P HA -0.164 nan 4.420 nan 0.000 0.218 130 P C 0.485 177.689 177.300 -0.160 0.000 1.148 130 P CA 1.395 64.372 63.100 -0.204 0.000 0.822 130 P CB 0.294 31.936 31.700 -0.097 0.000 0.784 131 Q N -1.414 118.295 119.800 -0.152 0.000 2.378 131 Q HA -0.002 4.363 4.340 0.042 0.000 0.205 131 Q C 0.887 176.803 176.000 -0.141 0.000 0.954 131 Q CA 0.844 56.574 55.803 -0.122 0.000 0.901 131 Q CB -0.509 28.169 28.738 -0.100 0.000 0.981 131 Q HN 0.234 nan 8.270 nan 0.000 0.483 132 N N -0.084 118.512 118.700 -0.173 0.000 2.295 132 N HA 0.170 4.935 4.740 0.042 0.000 0.221 132 N C -0.938 174.434 175.510 -0.230 0.000 1.129 132 N CA 0.212 53.159 53.050 -0.172 0.000 0.836 132 N CB 0.630 39.043 38.487 -0.123 0.000 1.040 132 N HN 0.179 nan 8.380 nan 0.000 0.494 133 L N 1.114 122.201 121.223 -0.227 0.000 2.376 133 L HA 0.507 4.873 4.340 0.042 0.000 0.275 133 L C -0.600 176.130 176.870 -0.234 0.000 0.987 133 L CA -0.518 54.173 54.840 -0.249 0.000 0.828 133 L CB 1.883 43.782 42.059 -0.266 0.000 1.249 133 L HN -0.225 nan 8.230 nan 0.000 0.409 134 L N 4.892 125.969 121.223 -0.243 0.000 2.334 134 L HA 0.685 5.050 4.340 0.042 0.000 0.273 134 L C -0.238 176.460 176.870 -0.287 0.000 1.013 134 L CA -0.774 53.917 54.840 -0.249 0.000 0.816 134 L CB 2.191 44.103 42.059 -0.245 0.000 1.278 134 L HN 0.542 nan 8.230 nan 0.000 0.431 135 I N -0.446 119.950 120.570 -0.289 0.000 2.892 135 I HA 0.682 4.877 4.170 0.042 0.000 0.306 135 I C -1.263 174.679 176.117 -0.291 0.000 1.078 135 I CA -0.739 60.382 61.300 -0.299 0.000 1.032 135 I CB 2.337 40.131 38.000 -0.345 0.000 1.229 135 I HN 0.633 nan 8.210 nan 0.000 0.435 136 N N -0.085 118.448 118.700 -0.278 0.000 2.509 136 N HA 0.337 5.102 4.740 0.042 0.000 0.280 136 N C 0.456 175.964 175.510 -0.004 0.000 1.306 136 N CA -0.266 52.556 53.050 -0.380 0.000 0.782 136 N CB 0.972 39.037 38.487 -0.704 0.000 1.493 136 N HN 0.736 nan 8.380 nan 0.000 0.498 137 T N -3.100 111.642 114.554 0.313 0.000 2.946 137 T HA -0.131 4.244 4.350 0.042 0.000 0.271 137 T C 0.696 175.441 174.700 0.073 0.000 1.104 137 T CA 1.066 63.266 62.100 0.166 0.000 1.114 137 T CB -0.347 68.614 68.868 0.155 0.000 0.867 137 T HN 0.535 nan 8.240 nan 0.000 0.513 138 E N 1.379 121.608 120.200 0.048 0.000 2.358 138 E HA 0.172 4.547 4.350 0.042 0.000 0.195 138 E C 1.766 178.373 176.600 0.012 0.000 1.010 138 E CA 0.707 57.120 56.400 0.022 0.000 0.856 138 E CB -0.458 29.245 29.700 0.005 0.000 0.795 138 E HN 0.771 nan 8.360 nan 0.000 0.504 139 G N 0.811 109.621 108.800 0.016 0.000 2.135 139 G HA2 -0.153 3.833 3.960 0.042 0.000 0.183 139 G HA3 -0.153 3.833 3.960 0.042 0.000 0.183 139 G C 0.246 175.216 174.900 0.116 0.000 1.004 139 G CA 0.055 45.183 45.100 0.047 0.000 0.677 139 G HN 0.531 nan 8.290 nan 0.000 0.512 140 A N -0.373 122.478 122.820 0.052 0.000 2.306 140 A HA 0.906 5.251 4.320 0.042 0.000 0.330 140 A C -0.164 177.393 177.584 -0.045 0.000 1.146 140 A CA -0.435 51.618 52.037 0.026 0.000 0.827 140 A CB 1.395 20.367 19.000 -0.047 0.000 1.178 140 A HN 1.330 nan 8.150 nan 0.000 0.490 141 I N 0.559 121.071 120.570 -0.096 0.000 2.545 141 I HA 0.487 4.682 4.170 0.042 0.000 0.292 141 I C -0.950 175.054 176.117 -0.189 0.000 1.040 141 I CA -0.585 60.550 61.300 -0.275 0.000 1.068 141 I CB 1.714 39.396 38.000 -0.531 0.000 1.251 141 I HN 0.675 nan 8.210 nan 0.000 0.424 142 K N 7.444 127.723 120.400 -0.202 0.000 2.316 142 K HA 0.530 4.875 4.320 0.042 0.000 0.251 142 K C -1.311 175.195 176.600 -0.157 0.000 0.934 142 K CA -0.817 55.386 56.287 -0.141 0.000 0.802 142 K CB 2.524 34.956 32.500 -0.114 0.000 1.171 142 K HN 0.515 nan 8.250 nan 0.000 0.426 143 L N 2.301 123.454 121.223 -0.117 0.000 2.367 143 L HA 0.356 4.721 4.340 0.042 0.000 0.275 143 L C 0.149 176.965 176.870 -0.090 0.000 1.129 143 L CA -0.039 54.697 54.840 -0.174 0.000 0.839 143 L CB 0.857 42.822 42.059 -0.157 0.000 1.133 143 L HN 0.748 nan 8.230 nan 0.000 0.453 144 A N 1.786 124.513 122.820 -0.155 0.000 2.485 144 A HA 0.558 4.903 4.320 0.042 0.000 0.292 144 A C -0.530 177.027 177.584 -0.046 0.000 1.147 144 A CA -0.509 51.473 52.037 -0.091 0.000 0.750 144 A CB 1.190 20.084 19.000 -0.176 0.000 1.331 144 A HN 0.690 nan 8.150 nan 0.000 0.419 145 D N -0.357 120.008 120.400 -0.058 0.000 3.038 145 D HA -0.135 4.530 4.640 0.042 0.000 0.229 145 D C -0.285 175.970 176.300 -0.076 0.000 1.182 145 D CA 0.817 54.802 54.000 -0.026 0.000 0.852 145 D CB -1.118 39.645 40.800 -0.062 0.000 0.932 145 D HN 0.355 nan 8.370 nan 0.000 0.406 146 F N -0.057 119.808 119.950 -0.142 0.000 2.228 146 F HA 0.451 5.005 4.527 0.046 0.000 0.280 146 F C 2.176 177.825 175.800 -0.251 0.000 1.235 146 F CA 0.848 58.632 58.000 -0.360 0.000 1.235 146 F CB -0.160 38.766 39.000 -0.124 0.000 1.506 146 F HN 0.160 nan 8.300 nan 0.000 0.502 147 G N -0.862 107.955 108.800 0.028 0.000 3.099 147 G HA2 0.613 4.598 3.960 0.042 0.000 0.151 147 G HA3 0.613 4.598 3.960 0.042 0.000 0.151 147 G C -1.412 173.561 174.900 0.123 0.000 1.265 147 G CA -0.478 44.668 45.100 0.077 0.000 0.981 147 G HN 0.256 nan 8.290 nan 0.000 0.601 164 V N 1.597 121.461 119.914 -0.083 0.000 2.715 164 V HA 0.584 4.729 4.120 0.042 0.000 0.299 164 V C 0.792 176.810 176.094 -0.126 0.000 1.054 164 V CA 0.371 62.610 62.300 -0.101 0.000 1.077 164 V CB 0.898 32.670 31.823 -0.085 0.000 0.972 164 V HN 0.686 nan 8.190 nan 0.000 0.484 165 T N 5.545 119.995 114.554 -0.174 0.000 2.897 165 T HA 0.468 4.843 4.350 0.042 0.000 0.294 165 T C 0.436 175.054 174.700 -0.137 0.000 1.004 165 T CA -0.081 61.852 62.100 -0.279 0.000 1.106 165 T CB 1.280 69.915 68.868 -0.388 0.000 0.949 165 T HN 0.541 nan 8.240 nan 0.000 0.520 166 L N 1.449 122.609 121.223 -0.105 0.000 2.966 166 L HA 0.313 4.678 4.340 0.042 0.000 0.262 166 L C 1.204 178.174 176.870 0.166 0.000 1.165 166 L CA -0.023 54.847 54.840 0.050 0.000 0.978 166 L CB -0.294 41.801 42.059 0.060 0.000 1.337 166 L HN 0.700 nan 8.230 nan 0.000 0.563 167 W N -0.547 120.665 121.300 -0.146 0.000 2.387 167 W HA -0.161 4.490 4.660 -0.015 0.000 0.272 167 W C 1.418 177.722 176.519 -0.358 0.000 1.224 167 W CA 0.583 57.733 57.345 -0.324 0.000 1.210 167 W CB -1.165 27.911 29.460 -0.641 0.000 1.125 167 W HN 0.240 nan 8.180 nan 0.000 0.572 168 Y N -0.461 120.058 120.300 0.366 0.000 2.507 168 Y HA 0.274 4.839 4.550 0.026 0.000 0.254 168 Y C 1.193 177.315 175.900 0.370 0.000 1.171 168 Y CA -0.811 57.497 58.100 0.346 0.000 1.238 168 Y CB -0.425 38.160 38.460 0.208 0.000 1.148 168 Y HN -0.423 nan 8.280 nan 0.000 0.525 169 R N 1.731 122.437 120.500 0.342 0.000 2.442 169 R HA 0.369 4.734 4.340 0.042 0.000 0.291 169 R C 0.345 176.626 176.300 -0.032 0.000 1.069 169 R CA -0.077 56.113 56.100 0.149 0.000 1.022 169 R CB 0.591 30.919 30.300 0.048 0.000 0.976 169 R HN 0.242 nan 8.270 nan 0.000 0.443 170 A N 6.106 128.756 122.820 -0.283 0.000 2.445 170 A HA 0.211 4.556 4.320 0.042 0.000 0.242 170 A C -1.100 176.119 177.584 -0.608 0.000 1.075 170 A CA -1.078 50.406 52.037 -0.921 0.000 0.777 170 A CB 0.125 18.846 19.000 -0.464 0.000 1.013 170 A HN 0.502 nan 8.150 nan 0.000 0.493 171 P HA -0.194 nan 4.420 nan 0.000 0.220 171 P C 0.881 178.263 177.300 0.136 0.000 1.148 171 P CA 1.450 64.468 63.100 -0.137 0.000 0.803 171 P CB 0.138 31.902 31.700 0.107 0.000 0.782 172 E N 0.559 120.874 120.200 0.192 0.000 2.208 172 E HA -0.104 4.271 4.350 0.042 0.000 0.193 172 E C 2.155 178.826 176.600 0.120 0.000 0.988 172 E CA 0.791 57.370 56.400 0.299 0.000 0.828 172 E CB -1.097 28.831 29.700 0.380 0.000 0.763 172 E HN 0.325 nan 8.360 nan 0.000 0.478 173 I N 0.926 121.486 120.570 -0.017 0.000 2.353 173 I HA -0.171 4.024 4.170 0.042 0.000 0.248 173 I C 2.525 178.626 176.117 -0.027 0.000 1.119 173 I CA 0.689 61.947 61.300 -0.071 0.000 1.417 173 I CB -0.155 37.696 38.000 -0.249 0.000 1.078 173 I HN 0.020 nan 8.210 nan 0.000 0.421 174 L N 0.195 121.395 121.223 -0.038 0.000 2.291 174 L HA -0.105 4.260 4.340 0.042 0.000 0.214 174 L C 1.896 178.774 176.870 0.013 0.000 1.120 174 L CA 0.859 55.678 54.840 -0.034 0.000 0.799 174 L CB -0.143 41.869 42.059 -0.078 0.000 0.925 174 L HN 0.286 nan 8.230 nan 0.000 0.446 175 L N -0.662 120.594 121.223 0.056 0.000 2.653 175 L HA 0.236 4.602 4.340 0.042 0.000 0.231 175 L C 1.282 178.196 176.870 0.072 0.000 1.153 175 L CA 0.360 55.254 54.840 0.090 0.000 0.933 175 L CB 0.042 42.152 42.059 0.085 0.000 1.175 175 L HN 0.387 nan 8.230 nan 0.000 0.473 176 G N -0.549 108.287 108.800 0.059 0.000 2.141 176 G HA2 -0.301 3.685 3.960 0.042 0.000 0.242 176 G HA3 -0.301 3.685 3.960 0.042 0.000 0.242 176 G C 0.310 175.247 174.900 0.062 0.000 0.982 176 G CA -0.000 45.131 45.100 0.053 0.000 0.662 176 G HN 0.342 nan 8.290 nan 0.000 0.527 177 C N 1.806 121.167 119.300 0.102 0.000 2.629 177 C HA 0.538 5.023 4.460 0.042 0.000 0.410 177 C C 2.029 177.093 174.990 0.123 0.000 1.339 177 C CA 0.598 59.696 59.018 0.132 0.000 1.810 177 C CB -0.059 27.809 27.740 0.214 0.000 2.549 177 C HN 0.614 nan 8.230 nan 0.000 0.589 178 K N 3.565 123.930 120.400 -0.057 0.000 2.356 178 K HA 0.038 4.383 4.320 0.042 0.000 0.195 178 K C -0.178 176.029 176.600 -0.655 0.000 1.037 178 K CA 0.845 56.934 56.287 -0.330 0.000 1.014 178 K CB 0.082 32.260 32.500 -0.537 0.000 0.815 178 K HN 0.789 nan 8.250 nan 0.000 0.507 179 Y N 2.136 122.406 120.300 -0.050 0.000 2.631 179 Y HA 0.211 4.787 4.550 0.042 0.000 0.361 179 Y C -0.424 175.399 175.900 -0.128 0.000 0.941 179 Y CA -1.779 56.225 58.100 -0.160 0.000 1.327 179 Y CB -0.150 38.268 38.460 -0.070 0.000 1.299 179 Y HN 0.017 nan 8.280 nan 0.000 0.578 180 Y N -0.928 119.441 120.300 0.115 0.000 2.426 180 Y HA 0.421 4.998 4.550 0.044 0.000 0.344 180 Y C 0.802 176.762 175.900 0.100 0.000 1.256 180 Y CA -0.976 57.191 58.100 0.110 0.000 1.451 180 Y CB 0.329 38.839 38.460 0.083 0.000 1.342 180 Y HN 0.208 nan 8.280 nan 0.000 0.600 181 S N -0.486 115.373 115.700 0.265 0.000 2.677 181 S HA 0.227 4.722 4.470 0.042 0.000 0.290 181 S C 1.100 175.787 174.600 0.145 0.000 1.124 181 S CA -0.202 58.084 58.200 0.144 0.000 1.017 181 S CB 0.494 63.748 63.200 0.090 0.000 1.215 181 S HN 0.914 nan 8.310 nan 0.000 0.524 182 T N -2.263 112.270 114.554 -0.035 0.000 3.051 182 T HA 0.119 4.494 4.350 0.042 0.000 0.269 182 T C 1.710 176.382 174.700 -0.046 0.000 1.127 182 T CA 0.713 62.655 62.100 -0.264 0.000 1.107 182 T CB -0.842 67.475 68.868 -0.918 0.000 0.898 182 T HN 0.817 nan 8.240 nan 0.000 0.517 183 A N 1.809 124.671 122.820 0.070 0.000 2.121 183 A HA 0.145 4.490 4.320 0.042 0.000 0.218 183 A C 2.588 180.298 177.584 0.210 0.000 1.154 183 A CA 1.231 53.358 52.037 0.149 0.000 0.679 183 A CB -0.930 18.150 19.000 0.133 0.000 0.795 183 A HN 0.711 nan 8.150 nan 0.000 0.458 184 V N -2.012 118.017 119.914 0.193 0.000 2.490 184 V HA -0.210 3.935 4.120 0.042 0.000 0.250 184 V C 1.695 177.942 176.094 0.255 0.000 1.061 184 V CA 2.261 64.664 62.300 0.173 0.000 1.064 184 V CB -0.811 31.028 31.823 0.027 0.000 0.670 184 V HN 0.392 nan 8.190 nan 0.000 0.461 185 D N 0.687 121.244 120.400 0.261 0.000 2.144 185 D HA -0.063 4.602 4.640 0.042 0.000 0.200 185 D C 2.247 178.686 176.300 0.233 0.000 0.978 185 D CA 1.441 55.596 54.000 0.258 0.000 0.833 185 D CB -0.097 40.906 40.800 0.338 0.000 0.961 185 D HN 0.403 nan 8.370 nan 0.000 0.470 186 I N 0.638 121.366 120.570 0.262 0.000 2.286 186 I HA -0.221 3.974 4.170 0.042 0.000 0.248 186 I C 2.338 178.578 176.117 0.206 0.000 1.115 186 I CA 0.728 62.150 61.300 0.204 0.000 1.392 186 I CB -0.993 37.126 38.000 0.199 0.000 1.065 186 I HN 0.283 nan 8.210 nan 0.000 0.418 187 W N 2.041 123.405 121.300 0.107 0.000 2.355 187 W HA -0.197 4.488 4.660 0.041 0.000 0.309 187 W C 2.535 179.146 176.519 0.152 0.000 1.206 187 W CA 1.726 59.143 57.345 0.119 0.000 1.284 187 W CB -0.447 29.082 29.460 0.115 0.000 1.145 187 W HN 0.077 nan 8.180 nan 0.000 0.502 188 S N 1.406 117.354 115.700 0.413 0.000 2.370 188 S HA -0.238 4.257 4.470 0.042 0.000 0.226 188 S C 1.740 176.417 174.600 0.127 0.000 1.033 188 S CA 1.622 60.014 58.200 0.321 0.000 1.011 188 S CB -0.863 62.483 63.200 0.243 0.000 0.852 188 S HN 0.242 nan 8.310 nan 0.000 0.457 189 L N 2.022 123.286 121.223 0.068 0.000 2.093 189 L HA 0.046 4.411 4.340 0.042 0.000 0.208 189 L C 2.284 179.183 176.870 0.047 0.000 1.085 189 L CA 1.792 56.642 54.840 0.017 0.000 0.755 189 L CB -1.316 40.745 42.059 0.005 0.000 0.904 189 L HN 0.311 nan 8.230 nan 0.000 0.435 190 G N -1.209 107.594 108.800 0.004 0.000 2.446 190 G HA2 -0.306 3.679 3.960 0.042 0.000 0.217 190 G HA3 -0.306 3.679 3.960 0.042 0.000 0.217 190 G C 1.610 176.473 174.900 -0.062 0.000 1.168 190 G CA 1.115 46.189 45.100 -0.043 0.000 0.771 190 G HN 0.530 nan 8.290 nan 0.000 0.551 191 C N 0.269 119.514 119.300 -0.093 0.000 2.425 191 C HA 0.077 4.562 4.460 0.042 0.000 0.277 191 C C 2.838 177.906 174.990 0.130 0.000 1.280 191 C CA 0.374 59.384 59.018 -0.014 0.000 1.744 191 C CB -0.960 26.899 27.740 0.198 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N 0.031 120.697 120.570 0.160 0.000 2.226 192 I HA -0.223 3.972 4.170 0.042 0.000 0.245 192 I C 2.431 178.652 176.117 0.174 0.000 1.100 192 I CA 1.665 63.037 61.300 0.120 0.000 1.374 192 I CB -0.589 37.393 38.000 -0.031 0.000 1.057 192 I HN 0.393 nan 8.210 nan 0.000 0.413 193 F N 1.893 121.831 119.950 -0.019 0.000 2.043 193 F HA -0.375 4.175 4.527 0.039 0.000 0.297 193 F C 2.647 178.424 175.800 -0.039 0.000 1.121 193 F CA 1.511 59.500 58.000 -0.019 0.000 1.199 193 F CB -0.038 38.925 39.000 -0.062 0.000 0.968 193 F HN 0.069 nan 8.300 nan 0.000 0.478 194 A N 0.009 122.745 122.820 -0.140 0.000 1.908 194 A HA -0.318 4.027 4.320 0.042 0.000 0.218 194 A C 2.049 179.544 177.584 -0.149 0.000 1.181 194 A CA 2.024 53.880 52.037 -0.301 0.000 0.627 194 A CB -1.133 17.677 19.000 -0.317 0.000 0.818 194 A HN 0.655 nan 8.150 nan 0.000 0.445 195 E N -0.796 119.377 120.200 -0.044 0.000 2.153 195 E HA -0.171 4.204 4.350 0.042 0.000 0.194 195 E C 1.983 178.601 176.600 0.031 0.000 0.988 195 E CA 1.247 57.648 56.400 0.002 0.000 0.811 195 E CB -0.183 29.579 29.700 0.103 0.000 0.746 195 E HN 0.681 nan 8.360 nan 0.000 0.466 196 M N -0.289 119.360 119.600 0.083 0.000 2.319 196 M HA -0.107 4.398 4.480 0.042 0.000 0.265 196 M C 2.040 178.385 176.300 0.075 0.000 1.068 196 M CA 0.693 56.061 55.300 0.112 0.000 1.118 196 M CB 0.341 33.068 32.600 0.211 0.000 1.395 196 M HN 0.080 nan 8.290 nan 0.000 0.435 197 V N -0.371 119.559 119.914 0.027 0.000 2.446 197 V HA -0.140 4.005 4.120 0.042 0.000 0.244 197 V C 2.464 178.527 176.094 -0.052 0.000 1.039 197 V CA 2.130 64.418 62.300 -0.019 0.000 1.045 197 V CB -0.615 31.135 31.823 -0.121 0.000 0.681 197 V HN 0.580 nan 8.190 nan 0.000 0.459 198 T N -3.310 111.195 114.554 -0.082 0.000 3.037 198 T HA 0.083 4.458 4.350 0.042 0.000 0.251 198 T C 1.116 175.776 174.700 -0.066 0.000 1.079 198 T CA 0.239 62.288 62.100 -0.086 0.000 1.067 198 T CB -0.005 68.790 68.868 -0.123 0.000 0.948 198 T HN 0.402 nan 8.240 nan 0.000 0.496 199 R N -0.263 120.208 120.500 -0.048 0.000 3.872 199 R HA -0.096 4.269 4.340 0.042 0.000 0.341 199 R C -0.091 176.184 176.300 -0.041 0.000 1.172 199 R CA 0.669 56.749 56.100 -0.033 0.000 0.901 199 R CB -1.703 28.575 30.300 -0.035 0.000 1.422 199 R HN 0.551 nan 8.270 nan 0.000 0.523 200 R N -0.011 120.449 120.500 -0.067 0.000 2.535 200 R HA 0.541 4.906 4.340 0.042 0.000 0.274 200 R C -0.873 175.342 176.300 -0.141 0.000 1.090 200 R CA 0.129 56.170 56.100 -0.098 0.000 0.930 200 R CB 1.470 31.697 30.300 -0.122 0.000 1.223 200 R HN 0.181 nan 8.270 nan 0.000 0.441 201 A N 4.236 126.957 122.820 -0.166 0.000 2.565 201 A HA 0.004 4.349 4.320 0.042 0.000 0.237 201 A C 1.106 178.467 177.584 -0.370 0.000 1.053 201 A CA 0.012 51.907 52.037 -0.236 0.000 0.755 201 A CB 0.183 18.906 19.000 -0.461 0.000 0.980 201 A HN 0.939 nan 8.150 nan 0.000 0.506 202 L N 1.147 122.112 121.223 -0.430 0.000 2.027 202 L HA 0.017 4.382 4.340 0.042 0.000 0.206 202 L C 0.199 176.595 176.870 -0.791 0.000 1.074 202 L CA 1.406 55.809 54.840 -0.728 0.000 0.745 202 L CB -0.120 41.311 42.059 -1.048 0.000 0.898 202 L HN 0.786 nan 8.230 nan 0.000 0.433 203 F N 0.183 119.972 119.950 -0.269 0.000 2.622 203 F HA 0.282 4.837 4.527 0.048 0.000 0.338 203 F C -2.058 173.440 175.800 -0.502 0.000 1.334 203 F CA -1.635 56.201 58.000 -0.273 0.000 1.179 203 F CB 0.746 39.692 39.000 -0.092 0.000 1.471 203 F HN -0.047 nan 8.300 nan 0.000 0.576 204 P HA 0.105 nan 4.420 nan 0.000 0.230 204 P C 0.485 177.402 177.300 -0.639 0.000 1.791 204 P CA 0.366 62.547 63.100 -1.532 0.000 1.020 204 P CB 0.370 31.191 31.700 -1.465 0.000 1.977 205 G N 2.091 110.772 108.800 -0.199 0.000 2.572 205 G HA2 0.209 4.194 3.960 0.042 0.000 0.261 205 G HA3 0.209 4.194 3.960 0.042 0.000 0.261 205 G C 0.330 175.340 174.900 0.184 0.000 1.197 205 G CA -0.466 44.642 45.100 0.013 0.000 0.870 205 G HN 0.322 nan 8.290 nan 0.000 0.548 206 D N -2.757 117.699 120.400 0.093 0.000 2.500 206 D HA 0.201 4.866 4.640 0.042 0.000 0.217 206 D C 0.642 176.965 176.300 0.037 0.000 1.159 206 D CA 0.374 54.435 54.000 0.102 0.000 0.828 206 D CB 0.575 41.419 40.800 0.072 0.000 1.039 206 D HN 0.515 nan 8.370 nan 0.000 0.512 207 S N -1.518 114.182 115.700 -0.001 0.000 2.565 207 S HA 0.308 4.803 4.470 0.042 0.000 0.269 207 S C 0.336 174.888 174.600 -0.080 0.000 1.153 207 S CA -0.884 57.291 58.200 -0.041 0.000 0.835 207 S CB 1.740 64.904 63.200 -0.060 0.000 1.122 207 S HN -0.119 nan 8.310 nan 0.000 0.462 208 E N 0.167 120.312 120.200 -0.092 0.000 2.049 208 E HA -0.155 4.220 4.350 0.042 0.000 0.198 208 E C 1.510 177.971 176.600 -0.232 0.000 1.007 208 E CA 1.633 57.958 56.400 -0.126 0.000 0.809 208 E CB -0.266 29.375 29.700 -0.098 0.000 0.749 208 E HN 0.586 nan 8.360 nan 0.000 0.450 209 I N 1.280 121.676 120.570 -0.291 0.000 2.394 209 I HA -0.218 3.977 4.170 0.042 0.000 0.251 209 I C 1.823 177.541 176.117 -0.665 0.000 1.136 209 I CA 1.393 62.360 61.300 -0.555 0.000 1.425 209 I CB -0.117 37.566 38.000 -0.528 0.000 1.079 209 I HN 0.040 nan 8.210 nan 0.000 0.425 210 D N -0.788 119.400 120.400 -0.354 0.000 2.117 210 D HA -0.251 4.414 4.640 0.042 0.000 0.198 210 D C 2.148 178.335 176.300 -0.187 0.000 0.982 210 D CA 1.086 54.954 54.000 -0.219 0.000 0.828 210 D CB -0.045 40.693 40.800 -0.104 0.000 0.967 210 D HN 0.244 nan 8.370 nan 0.000 0.464 211 Q N -0.138 119.560 119.800 -0.170 0.000 2.045 211 Q HA -0.136 4.229 4.340 0.042 0.000 0.206 211 Q C 2.049 177.899 176.000 -0.251 0.000 0.991 211 Q CA 1.311 57.033 55.803 -0.134 0.000 0.851 211 Q CB -0.790 27.903 28.738 -0.075 0.000 0.911 211 Q HN 0.361 nan 8.270 nan 0.000 0.418 212 L N -0.391 120.610 121.223 -0.370 0.000 2.042 212 L HA -0.111 4.255 4.340 0.042 0.000 0.210 212 L C 2.173 178.646 176.870 -0.662 0.000 1.076 212 L CA 1.775 56.244 54.840 -0.618 0.000 0.749 212 L CB -0.670 40.948 42.059 -0.735 0.000 0.893 212 L HN 0.390 nan 8.230 nan 0.000 0.432 213 F N -1.131 118.462 119.950 -0.595 0.000 2.234 213 F HA -0.202 4.349 4.527 0.040 0.000 0.299 213 F C 2.513 178.009 175.800 -0.508 0.000 1.087 213 F CA 0.252 57.988 58.000 -0.440 0.000 1.340 213 F CB -0.148 38.759 39.000 -0.154 0.000 1.031 213 F HN 0.062 nan 8.300 nan 0.000 0.500 214 R N 0.498 120.878 120.500 -0.201 0.000 2.092 214 R HA -0.104 4.261 4.340 0.042 0.000 0.231 214 R C 2.102 178.226 176.300 -0.295 0.000 1.119 214 R CA 1.137 57.109 56.100 -0.213 0.000 0.970 214 R CB -0.281 29.960 30.300 -0.098 0.000 0.864 214 R HN 0.319 nan 8.270 nan 0.000 0.440 215 I N -0.081 120.214 120.570 -0.458 0.000 2.202 215 I HA -0.269 3.926 4.170 0.042 0.000 0.242 215 I C 1.948 178.104 176.117 0.065 0.000 1.091 215 I CA 1.534 62.493 61.300 -0.569 0.000 1.368 215 I CB -0.324 37.456 38.000 -0.367 0.000 1.058 215 I HN 0.145 nan 8.210 nan 0.000 0.410 216 F N 0.545 120.464 119.950 -0.051 0.000 2.171 216 F HA -0.208 4.345 4.527 0.043 0.000 0.300 216 F C 2.728 178.489 175.800 -0.064 0.000 1.090 216 F CA 0.522 58.589 58.000 0.111 0.000 1.293 216 F CB -0.282 38.891 39.000 0.288 0.000 1.013 216 F HN 0.018 nan 8.300 nan 0.000 0.486 217 R N 0.203 120.479 120.500 -0.372 0.000 2.280 217 R HA -0.069 4.296 4.340 0.042 0.000 0.207 217 R C 1.503 177.663 176.300 -0.233 0.000 1.043 217 R CA 1.408 57.094 56.100 -0.689 0.000 1.006 217 R CB -0.076 29.568 30.300 -1.094 0.000 0.885 217 R HN 0.103 nan 8.270 nan 0.000 0.467 218 T N -0.316 114.196 114.554 -0.069 0.000 3.044 218 T HA 0.086 4.461 4.350 0.042 0.000 0.237 218 T C 0.789 175.493 174.700 0.007 0.000 1.001 218 T CA 0.150 62.245 62.100 -0.008 0.000 1.160 218 T CB 0.177 69.141 68.868 0.160 0.000 0.889 218 T HN 0.013 nan 8.240 nan 0.000 0.442 219 L N 1.197 122.482 121.223 0.103 0.000 2.592 219 L HA 0.443 4.808 4.340 0.042 0.000 0.227 219 L C 1.233 178.273 176.870 0.283 0.000 1.127 219 L CA 0.275 55.193 54.840 0.129 0.000 0.884 219 L CB -1.256 40.828 42.059 0.042 0.000 1.065 219 L HN 0.485 nan 8.230 nan 0.000 0.457 220 G N -0.466 108.498 108.800 0.273 0.000 2.722 220 G HA2 -0.220 3.765 3.960 0.042 0.000 0.686 220 G HA3 -0.220 3.765 3.960 0.042 0.000 0.686 220 G C -0.039 175.011 174.900 0.250 0.000 1.282 220 G CA -0.478 44.788 45.100 0.277 0.000 0.817 220 G HN 0.029 nan 8.290 nan 0.000 0.605 221 T N 5.092 119.717 114.554 0.118 0.000 2.799 221 T HA 0.459 4.835 4.350 0.042 0.000 0.296 221 T C -1.132 173.370 174.700 -0.329 0.000 0.947 221 T CA 0.210 62.148 62.100 -0.269 0.000 1.141 221 T CB 1.072 69.862 68.868 -0.131 0.000 0.891 221 T HN 0.664 nan 8.240 nan 0.000 0.533 222 P HA 0.208 nan 4.420 nan 0.000 0.271 222 P C -0.914 176.234 177.300 -0.254 0.000 1.216 222 P CA -0.311 62.491 63.100 -0.497 0.000 0.776 222 P CB 0.805 32.011 31.700 -0.823 0.000 0.881 223 D N 0.847 121.176 120.400 -0.120 0.000 2.614 223 D HA 0.145 4.810 4.640 0.042 0.000 0.264 223 D C 0.809 177.063 176.300 -0.076 0.000 1.092 223 D CA -0.648 53.290 54.000 -0.104 0.000 1.071 223 D CB 0.390 41.163 40.800 -0.045 0.000 1.443 223 D HN 0.111 nan 8.370 nan 0.000 0.528 224 E N -0.352 119.793 120.200 -0.091 0.000 2.209 224 E HA -0.066 4.309 4.350 0.042 0.000 0.196 224 E C 1.975 178.581 176.600 0.010 0.000 0.993 224 E CA 0.582 56.948 56.400 -0.057 0.000 0.819 224 E CB -0.138 29.522 29.700 -0.067 0.000 0.745 224 E HN 0.353 nan 8.360 nan 0.000 0.477 225 V N 1.016 120.939 119.914 0.014 0.000 2.295 225 V HA -0.213 3.933 4.120 0.042 0.000 0.246 225 V C 2.567 178.697 176.094 0.060 0.000 1.049 225 V CA 1.911 64.230 62.300 0.033 0.000 1.024 225 V CB -0.576 31.263 31.823 0.028 0.000 0.648 225 V HN 0.268 nan 8.190 nan 0.000 0.447 226 V N -4.751 115.215 119.914 0.088 0.000 3.174 226 V HA 0.111 4.256 4.120 0.042 0.000 0.254 226 V C 0.756 176.967 176.094 0.193 0.000 1.120 226 V CA 0.323 62.695 62.300 0.121 0.000 1.114 226 V CB 0.176 32.101 31.823 0.170 0.000 0.756 226 V HN 0.579 nan 8.190 nan 0.000 0.467 227 W N 2.559 123.841 121.300 -0.031 0.000 2.423 227 W HA 0.617 5.302 4.660 0.041 0.000 0.286 227 W C -3.307 173.175 176.519 -0.061 0.000 1.001 227 W CA -3.416 53.910 57.345 -0.032 0.000 1.643 227 W CB 0.786 30.199 29.460 -0.078 0.000 1.593 227 W HN 0.143 nan 8.180 nan 0.000 0.403 228 P HA 0.156 nan 4.420 nan 0.000 0.262 228 P C 0.879 178.228 177.300 0.081 0.000 1.182 228 P CA 2.615 65.796 63.100 0.135 0.000 0.761 228 P CB 0.710 32.483 31.700 0.122 0.000 0.795 229 G N 1.940 110.695 108.800 -0.075 0.000 2.225 229 G HA2 -0.332 3.653 3.960 0.042 0.000 0.254 229 G HA3 -0.332 3.653 3.960 0.042 0.000 0.254 229 G C 1.095 175.761 174.900 -0.391 0.000 0.988 229 G CA 0.220 45.227 45.100 -0.155 0.000 0.625 229 G HN 0.509 nan 8.290 nan 0.000 0.527 230 V N 1.950 121.468 119.914 -0.659 0.000 2.282 230 V HA -0.199 3.946 4.120 0.042 0.000 0.249 230 V C 3.098 178.672 176.094 -0.867 0.000 1.057 230 V CA 4.148 65.806 62.300 -1.069 0.000 1.032 230 V CB -0.724 30.436 31.823 -1.106 0.000 0.645 230 V HN 1.218 nan 8.190 nan 0.000 0.447 231 T N -3.032 111.026 114.554 -0.827 0.000 3.077 231 T HA -0.071 4.304 4.350 0.042 0.000 0.269 231 T C 1.512 176.001 174.700 -0.351 0.000 1.146 231 T CA 1.454 63.010 62.100 -0.908 0.000 1.091 231 T CB -0.304 68.252 68.868 -0.521 0.000 0.892 231 T HN 0.498 nan 8.240 nan 0.000 0.533 232 S N 0.444 115.980 115.700 -0.273 0.000 2.540 232 S HA 0.383 4.878 4.470 0.042 0.000 0.218 232 S C 0.727 175.280 174.600 -0.078 0.000 0.977 232 S CA -0.423 57.705 58.200 -0.120 0.000 0.918 232 S CB -0.101 63.039 63.200 -0.099 0.000 0.806 232 S HN 0.431 nan 8.310 nan 0.000 0.496 233 M N 2.074 121.600 119.600 -0.123 0.000 2.250 233 M HA 0.097 4.602 4.480 0.042 0.000 0.337 233 M C -1.619 174.701 176.300 0.032 0.000 1.161 233 M CA -1.369 53.897 55.300 -0.057 0.000 1.088 233 M CB -0.640 31.893 32.600 -0.112 0.000 1.639 233 M HN -0.134 nan 8.290 nan 0.000 0.447 234 P HA -0.182 nan 4.420 nan 0.000 0.218 234 P C 0.083 177.417 177.300 0.057 0.000 1.154 234 P CA 1.545 64.670 63.100 0.041 0.000 0.872 234 P CB 0.213 31.934 31.700 0.036 0.000 0.790 235 D N -3.725 116.730 120.400 0.091 0.000 2.424 235 D HA 0.063 4.728 4.640 0.042 0.000 0.220 235 D C -0.081 176.344 176.300 0.210 0.000 1.150 235 D CA -0.298 53.772 54.000 0.116 0.000 0.831 235 D CB -0.678 40.188 40.800 0.110 0.000 0.981 235 D HN 0.203 nan 8.370 nan 0.000 0.500 236 Y N 2.033 122.374 120.300 0.070 0.000 2.335 236 Y HA 0.246 4.821 4.550 0.041 0.000 0.331 236 Y C -0.127 175.614 175.900 -0.264 0.000 1.094 236 Y CA -0.249 57.903 58.100 0.086 0.000 1.253 236 Y CB 0.574 39.050 38.460 0.027 0.000 1.203 236 Y HN -0.366 nan 8.280 nan 0.000 0.508 237 K N 7.955 127.385 120.400 -1.615 0.000 2.323 237 K HA 0.288 4.633 4.320 0.042 0.000 0.259 237 K C -2.305 173.416 176.600 -1.465 0.000 0.947 237 K CA -2.226 53.273 56.287 -1.313 0.000 0.819 237 K CB 1.523 33.328 32.500 -1.157 0.000 1.109 237 K HN 0.428 nan 8.250 nan 0.000 0.429 238 P HA -0.134 nan 4.420 nan 0.000 0.226 238 P C 0.608 177.691 177.300 -0.361 0.000 1.146 238 P CA 1.062 63.925 63.100 -0.395 0.000 0.773 238 P CB 0.279 31.883 31.700 -0.160 0.000 0.772 239 S N -2.785 112.645 115.700 -0.451 0.000 2.605 239 S HA 0.109 4.604 4.470 0.042 0.000 0.217 239 S C 0.439 174.939 174.600 -0.167 0.000 0.958 239 S CA -0.425 57.616 58.200 -0.266 0.000 0.919 239 S CB -0.917 62.164 63.200 -0.198 0.000 0.780 239 S HN -0.138 nan 8.310 nan 0.000 0.507 240 F N 3.411 123.251 119.950 -0.184 0.000 2.563 240 F HA 0.390 4.944 4.527 0.044 0.000 0.363 240 F C -1.847 173.766 175.800 -0.312 0.000 1.123 240 F CA -2.406 55.509 58.000 -0.141 0.000 1.307 240 F CB -0.700 38.306 39.000 0.010 0.000 1.115 240 F HN 0.036 nan 8.300 nan 0.000 0.592 241 P HA 0.088 nan 4.420 nan 0.000 0.271 241 P C -1.063 175.819 177.300 -0.698 0.000 1.244 241 P CA -0.242 62.417 63.100 -0.736 0.000 0.793 241 P CB 0.528 31.402 31.700 -1.377 0.000 0.984 242 K N 1.033 121.062 120.400 -0.619 0.000 2.478 242 K HA 0.282 4.627 4.320 0.042 0.000 0.236 242 K C -1.015 175.407 176.600 -0.296 0.000 1.021 242 K CA -0.084 55.998 56.287 -0.342 0.000 1.010 242 K CB 0.198 32.592 32.500 -0.177 0.000 1.331 242 K HN 0.408 nan 8.250 nan 0.000 0.470 243 W N 1.704 122.991 121.300 -0.021 0.000 2.375 243 W HA 0.557 5.246 4.660 0.048 0.000 0.336 243 W C 0.615 177.141 176.519 0.011 0.000 1.160 243 W CA -1.287 56.056 57.345 -0.004 0.000 1.266 243 W CB 1.068 30.535 29.460 0.013 0.000 1.195 243 W HN 0.436 nan 8.180 nan 0.000 0.599 244 A N 2.824 125.801 122.820 0.261 0.000 2.272 244 A HA 0.470 4.815 4.320 0.042 0.000 0.275 244 A C 0.080 177.757 177.584 0.154 0.000 1.096 244 A CA -0.572 51.560 52.037 0.158 0.000 0.822 244 A CB 0.458 19.524 19.000 0.111 0.000 1.088 244 A HN 0.655 nan 8.150 nan 0.000 0.495 245 R N 0.661 121.231 120.500 0.118 0.000 2.297 245 R HA 0.253 4.618 4.340 0.042 0.000 0.308 245 R C -0.119 176.201 176.300 0.035 0.000 1.029 245 R CA -0.234 55.922 56.100 0.094 0.000 0.929 245 R CB 0.551 30.922 30.300 0.118 0.000 1.046 245 R HN 0.874 nan 8.270 nan 0.000 0.461 246 Q N 2.747 122.530 119.800 -0.028 0.000 2.299 246 Q HA 0.013 4.378 4.340 0.042 0.000 0.246 246 Q C -0.699 175.228 176.000 -0.122 0.000 0.935 246 Q CA -0.526 55.232 55.803 -0.076 0.000 0.887 246 Q CB 1.087 29.756 28.738 -0.114 0.000 1.223 246 Q HN 0.544 nan 8.270 nan 0.000 0.439 247 D N 2.249 122.609 120.400 -0.067 0.000 2.488 247 D HA -0.115 4.550 4.640 0.042 0.000 0.238 247 D C -0.003 176.246 176.300 -0.084 0.000 1.138 247 D CA 0.442 54.428 54.000 -0.024 0.000 0.873 247 D CB 0.450 41.248 40.800 -0.003 0.000 1.183 247 D HN 0.562 nan 8.370 nan 0.000 0.458 248 F N 1.720 121.646 119.950 -0.041 0.000 2.661 248 F HA -0.069 4.482 4.527 0.040 0.000 0.298 248 F C 2.603 178.351 175.800 -0.087 0.000 1.137 248 F CA 0.524 58.479 58.000 -0.075 0.000 1.454 248 F CB -0.019 38.928 39.000 -0.087 0.000 1.103 248 F HN 0.370 nan 8.300 nan 0.000 0.577 249 S N -0.157 115.596 115.700 0.088 0.000 2.383 249 S HA -0.212 4.283 4.470 0.042 0.000 0.227 249 S C 2.262 176.853 174.600 -0.015 0.000 1.026 249 S CA 1.438 59.656 58.200 0.029 0.000 0.981 249 S CB -0.172 63.038 63.200 0.018 0.000 0.818 249 S HN 0.431 nan 8.310 nan 0.000 0.472 250 K N 0.193 120.568 120.400 -0.042 0.000 2.137 250 K HA 0.038 4.383 4.320 0.042 0.000 0.202 250 K C 1.902 178.439 176.600 -0.106 0.000 1.052 250 K CA 1.105 57.350 56.287 -0.071 0.000 0.961 250 K CB -0.074 32.381 32.500 -0.075 0.000 0.741 250 K HN 0.297 nan 8.250 nan 0.000 0.452 251 V N 0.811 120.633 119.914 -0.153 0.000 2.270 251 V HA -0.130 4.015 4.120 0.042 0.000 0.245 251 V C 1.250 177.248 176.094 -0.159 0.000 1.043 251 V CA 1.187 63.364 62.300 -0.205 0.000 1.014 251 V CB 0.071 31.673 31.823 -0.368 0.000 0.645 251 V HN 0.046 nan 8.190 nan 0.000 0.447 252 V N 2.351 122.209 119.914 -0.094 0.000 2.326 252 V HA 0.219 4.364 4.120 0.042 0.000 0.254 252 V C -1.121 174.919 176.094 -0.090 0.000 1.022 252 V CA -0.900 61.330 62.300 -0.117 0.000 1.074 252 V CB 0.526 32.261 31.823 -0.148 0.000 1.305 252 V HN 0.354 nan 8.190 nan 0.000 0.506 253 P HA -0.130 nan 4.420 nan 0.000 0.214 253 P C -0.875 176.393 177.300 -0.054 0.000 1.169 253 P CA 2.097 65.162 63.100 -0.058 0.000 0.908 253 P CB -0.934 30.732 31.700 -0.057 0.000 0.791 254 P HA 0.008 nan 4.420 nan 0.000 0.229 254 P C 0.851 178.127 177.300 -0.040 0.000 1.160 254 P CA 0.291 63.367 63.100 -0.042 0.000 0.777 254 P CB -0.137 31.541 31.700 -0.037 0.000 0.814 255 L N 2.553 123.730 121.223 -0.077 0.000 2.410 255 L HA 0.123 4.488 4.340 0.042 0.000 0.273 255 L C 0.282 177.114 176.870 -0.063 0.000 1.152 255 L CA -0.382 54.403 54.840 -0.092 0.000 0.855 255 L CB -0.112 41.806 42.059 -0.235 0.000 1.129 255 L HN -0.079 nan 8.230 nan 0.000 0.463 256 D N 1.969 122.364 120.400 -0.009 0.000 2.393 256 D HA 0.030 4.695 4.640 0.042 0.000 0.246 256 D C 0.757 177.035 176.300 -0.037 0.000 1.275 256 D CA -0.201 53.802 54.000 0.005 0.000 0.979 256 D CB 0.422 41.259 40.800 0.062 0.000 1.101 256 D HN 0.585 nan 8.370 nan 0.000 0.505 257 E N -0.669 119.522 120.200 -0.015 0.000 2.153 257 E HA -0.180 4.195 4.350 0.042 0.000 0.194 257 E C 1.094 177.675 176.600 -0.032 0.000 0.988 257 E CA 1.329 57.710 56.400 -0.033 0.000 0.811 257 E CB -0.236 29.459 29.700 -0.008 0.000 0.746 257 E HN 0.452 nan 8.360 nan 0.000 0.466 258 D N -1.004 119.418 120.400 0.038 0.000 2.117 258 D HA -0.078 4.587 4.640 0.042 0.000 0.198 258 D C 1.846 178.041 176.300 -0.175 0.000 0.982 258 D CA 1.345 55.411 54.000 0.111 0.000 0.828 258 D CB -0.507 40.470 40.800 0.295 0.000 0.967 258 D HN 0.365 nan 8.370 nan 0.000 0.464 259 G N 1.044 109.627 108.800 -0.362 0.000 2.440 259 G HA2 -0.281 3.704 3.960 0.042 0.000 0.218 259 G HA3 -0.281 3.704 3.960 0.042 0.000 0.218 259 G C 1.762 176.307 174.900 -0.592 0.000 1.154 259 G CA 0.408 44.960 45.100 -0.913 0.000 0.767 259 G HN 0.230 nan 8.290 nan 0.000 0.552 260 R N 0.213 120.467 120.500 -0.409 0.000 2.075 260 R HA 0.034 4.399 4.340 0.042 0.000 0.232 260 R C 3.003 179.016 176.300 -0.479 0.000 1.126 260 R CA 1.089 56.919 56.100 -0.450 0.000 0.963 260 R CB -0.474 29.626 30.300 -0.333 0.000 0.858 260 R HN 0.282 nan 8.270 nan 0.000 0.435 261 S N 1.355 116.876 115.700 -0.298 0.000 2.377 261 S HA -0.195 4.300 4.470 0.042 0.000 0.224 261 S C 1.838 176.273 174.600 -0.276 0.000 1.042 261 S CA 1.586 59.684 58.200 -0.170 0.000 1.086 261 S CB -0.392 62.891 63.200 0.139 0.000 0.995 261 S HN 0.183 nan 8.310 nan 0.000 0.428 262 L N 1.736 122.658 121.223 -0.503 0.000 2.013 262 L HA -0.078 4.287 4.340 0.042 0.000 0.212 262 L C 2.111 178.777 176.870 -0.340 0.000 1.073 262 L CA 1.675 56.171 54.840 -0.574 0.000 0.753 262 L CB -0.709 40.823 42.059 -0.877 0.000 0.890 262 L HN 0.359 nan 8.230 nan 0.000 0.432 263 L N -0.858 120.150 121.223 -0.359 0.000 2.042 263 L HA -0.226 4.139 4.340 0.042 0.000 0.210 263 L C 2.598 179.214 176.870 -0.422 0.000 1.076 263 L CA 1.961 56.608 54.840 -0.323 0.000 0.749 263 L CB -0.441 41.338 42.059 -0.466 0.000 0.893 263 L HN 0.658 nan 8.230 nan 0.000 0.432 264 S N -1.579 113.726 115.700 -0.658 0.000 2.428 264 S HA -0.189 4.306 4.470 0.042 0.000 0.230 264 S C 1.681 175.882 174.600 -0.666 0.000 1.014 264 S CA 0.557 58.352 58.200 -0.674 0.000 0.957 264 S CB -0.211 62.489 63.200 -0.834 0.000 0.784 264 S HN 0.543 nan 8.310 nan 0.000 0.499 265 Q N 0.180 119.654 119.800 -0.543 0.000 2.311 265 Q HA 0.221 4.586 4.340 0.042 0.000 0.203 265 Q C 1.897 177.732 176.000 -0.274 0.000 0.954 265 Q CA 0.863 56.356 55.803 -0.517 0.000 0.885 265 Q CB -0.243 28.389 28.738 -0.178 0.000 0.963 265 Q HN 0.660 nan 8.270 nan 0.000 0.471 266 M N -0.555 118.921 119.600 -0.206 0.000 2.514 266 M HA -0.003 4.502 4.480 0.042 0.000 0.258 266 M C 0.600 176.839 176.300 -0.101 0.000 1.119 266 M CA 0.502 55.752 55.300 -0.084 0.000 1.111 266 M CB 0.470 33.033 32.600 -0.063 0.000 1.390 266 M HN 0.050 nan 8.290 nan 0.000 0.475 267 L N -0.616 120.482 121.223 -0.208 0.000 2.818 267 L HA 0.233 4.598 4.340 0.042 0.000 0.243 267 L C 0.022 176.928 176.870 0.060 0.000 1.185 267 L CA 0.091 54.783 54.840 -0.246 0.000 0.988 267 L CB -1.147 40.729 42.059 -0.305 0.000 1.292 267 L HN 0.166 nan 8.230 nan 0.000 0.519 268 H N -1.853 117.258 119.070 0.068 0.000 2.803 268 H HA -0.008 4.573 4.556 0.043 0.000 0.330 268 H C 0.657 176.004 175.328 0.032 0.000 1.057 268 H CA 0.019 56.087 56.048 0.033 0.000 1.458 268 H CB 0.836 30.612 29.762 0.023 0.000 1.470 268 H HN 0.144 nan 8.280 nan 0.000 0.560 269 Y N 0.916 121.272 120.300 0.094 0.000 2.114 269 Y HA -0.260 4.316 4.550 0.042 0.000 0.282 269 Y C 1.550 176.769 175.900 -1.135 0.000 1.165 269 Y CA 0.831 58.704 58.100 -0.378 0.000 1.148 269 Y CB 0.163 38.509 38.460 -0.191 0.000 0.972 269 Y HN 0.637 nan 8.280 nan 0.000 0.504 270 D N 0.299 120.290 120.400 -0.682 0.000 2.346 270 D HA 0.035 4.700 4.640 0.042 0.000 0.260 270 D C -2.004 174.111 176.300 -0.308 0.000 1.252 270 D CA -2.027 51.526 54.000 -0.745 0.000 0.895 270 D CB 1.133 41.743 40.800 -0.317 0.000 1.097 270 D HN 0.025 nan 8.370 nan 0.000 0.489 271 P HA -0.135 nan 4.420 nan 0.000 0.218 271 P C 0.836 178.157 177.300 0.035 0.000 1.146 271 P CA 0.878 63.965 63.100 -0.022 0.000 0.813 271 P CB 0.290 32.027 31.700 0.062 0.000 0.778 272 N N -0.948 117.768 118.700 0.026 0.000 2.354 272 N HA -0.040 4.725 4.740 0.042 0.000 0.179 272 N C 1.227 176.766 175.510 0.050 0.000 1.021 272 N CA 0.946 54.026 53.050 0.049 0.000 0.887 272 N CB -0.085 38.435 38.487 0.056 0.000 0.974 272 N HN 0.288 nan 8.380 nan 0.000 0.437 273 K N 0.585 121.005 120.400 0.033 0.000 2.374 273 K HA 0.116 4.461 4.320 0.042 0.000 0.196 273 K C 0.622 177.319 176.600 0.162 0.000 1.023 273 K CA -0.218 56.105 56.287 0.059 0.000 1.103 273 K CB 0.701 33.185 32.500 -0.026 0.000 0.848 273 K HN 0.032 nan 8.250 nan 0.000 0.528 274 R N 2.030 122.618 120.500 0.146 0.000 2.438 274 R HA 0.161 4.526 4.340 0.042 0.000 0.287 274 R C -0.119 176.267 176.300 0.144 0.000 1.077 274 R CA -0.147 56.061 56.100 0.181 0.000 1.034 274 R CB 0.409 30.807 30.300 0.164 0.000 0.993 274 R HN 0.074 nan 8.270 nan 0.000 0.459 275 I N 3.422 124.069 120.570 0.128 0.000 2.752 275 I HA -0.078 4.117 4.170 0.042 0.000 0.287 275 I C 0.317 176.509 176.117 0.124 0.000 1.188 275 I CA 0.491 61.862 61.300 0.117 0.000 1.427 275 I CB 0.787 38.848 38.000 0.102 0.000 1.365 275 I HN 0.820 nan 8.210 nan 0.000 0.585 276 S N 5.720 121.494 115.700 0.124 0.000 2.632 276 S HA 0.424 4.919 4.470 0.042 0.000 0.267 276 S C 1.002 175.683 174.600 0.134 0.000 1.276 276 S CA -0.216 58.066 58.200 0.137 0.000 0.998 276 S CB 1.655 64.928 63.200 0.121 0.000 0.953 276 S HN 0.790 nan 8.310 nan 0.000 0.547 277 A N 1.209 124.116 122.820 0.146 0.000 1.933 277 A HA -0.087 4.259 4.320 0.042 0.000 0.218 277 A C 2.145 179.763 177.584 0.056 0.000 1.175 277 A CA 1.733 53.818 52.037 0.079 0.000 0.628 277 A CB -0.925 18.088 19.000 0.021 0.000 0.814 277 A HN 0.962 nan 8.150 nan 0.000 0.444 278 K N -0.134 120.309 120.400 0.072 0.000 2.009 278 K HA -0.130 4.215 4.320 0.042 0.000 0.210 278 K C 2.159 178.811 176.600 0.087 0.000 1.049 278 K CA 1.478 57.802 56.287 0.062 0.000 0.929 278 K CB -0.409 32.131 32.500 0.067 0.000 0.714 278 K HN 0.321 nan 8.250 nan 0.000 0.440 279 A N 1.106 123.990 122.820 0.106 0.000 1.902 279 A HA -0.085 4.260 4.320 0.042 0.000 0.217 279 A C 2.373 180.068 177.584 0.184 0.000 1.181 279 A CA 1.900 54.013 52.037 0.128 0.000 0.623 279 A CB -0.881 18.190 19.000 0.118 0.000 0.818 279 A HN 0.542 nan 8.150 nan 0.000 0.443 280 A N -0.171 122.764 122.820 0.192 0.000 1.940 280 A HA -0.104 4.241 4.320 0.042 0.000 0.219 280 A C 2.067 179.893 177.584 0.404 0.000 1.176 280 A CA 1.548 53.751 52.037 0.277 0.000 0.631 280 A CB -0.646 18.477 19.000 0.206 0.000 0.814 280 A HN 0.500 nan 8.150 nan 0.000 0.446 281 L N -1.365 120.002 121.223 0.240 0.000 2.353 281 L HA -0.129 4.236 4.340 0.042 0.000 0.220 281 L C 2.493 179.589 176.870 0.378 0.000 1.133 281 L CA 0.800 55.773 54.840 0.221 0.000 0.798 281 L CB -0.279 41.778 42.059 -0.004 0.000 0.922 281 L HN 0.459 nan 8.230 nan 0.000 0.445 282 A N -2.606 120.402 122.820 0.314 0.000 2.348 282 A HA 0.018 4.363 4.320 0.042 0.000 0.224 282 A C 0.759 178.499 177.584 0.259 0.000 1.227 282 A CA -0.276 51.913 52.037 0.253 0.000 0.885 282 A CB -0.363 18.729 19.000 0.153 0.000 0.933 282 A HN 0.252 nan 8.150 nan 0.000 0.506 283 H N 1.759 120.994 119.070 0.275 0.000 2.848 283 H HA 0.076 4.658 4.556 0.044 0.000 0.341 283 H C -1.435 173.982 175.328 0.149 0.000 1.060 283 H CA -0.909 55.248 56.048 0.183 0.000 1.444 283 H CB 1.250 31.110 29.762 0.163 0.000 1.446 283 H HN 0.118 nan 8.280 nan 0.000 0.583 284 P HA -0.204 nan 4.420 nan 0.000 0.222 284 P C 1.512 178.910 177.300 0.165 0.000 1.142 284 P CA 0.984 64.137 63.100 0.089 0.000 0.788 284 P CB -0.272 31.421 31.700 -0.012 0.000 0.767 285 F N -0.135 119.879 119.950 0.106 0.000 2.333 285 F HA -0.110 4.441 4.527 0.040 0.000 0.300 285 F C 1.267 176.826 175.800 -0.401 0.000 1.083 285 F CA 1.013 58.869 58.000 -0.241 0.000 1.395 285 F CB -0.172 38.497 39.000 -0.552 0.000 1.056 285 F HN -0.259 nan 8.300 nan 0.000 0.529 286 F N 0.092 120.018 119.950 -0.040 0.000 2.664 286 F HA 0.134 4.684 4.527 0.039 0.000 0.303 286 F C 2.124 177.765 175.800 -0.266 0.000 1.092 286 F CA -0.034 57.812 58.000 -0.257 0.000 1.305 286 F CB -1.045 37.864 39.000 -0.152 0.000 1.054 286 F HN 0.056 nan 8.300 nan 0.000 0.565 287 Q N 1.434 121.216 119.800 -0.030 0.000 2.077 287 Q HA -0.231 4.134 4.340 0.042 0.000 0.206 287 Q C 0.948 176.888 176.000 -0.100 0.000 0.989 287 Q CA 2.248 58.024 55.803 -0.046 0.000 0.853 287 Q CB -0.216 28.502 28.738 -0.033 0.000 0.907 287 Q HN 0.469 nan 8.270 nan 0.000 0.418 288 D N 0.216 120.531 120.400 -0.141 0.000 2.460 288 D HA 0.024 4.689 4.640 0.042 0.000 0.229 288 D C -0.085 176.104 176.300 -0.184 0.000 1.170 288 D CA -0.217 53.696 54.000 -0.146 0.000 0.827 288 D CB 0.151 40.870 40.800 -0.135 0.000 0.973 288 D HN 0.075 nan 8.370 nan 0.000 0.496 289 V N 1.902 121.677 119.914 -0.232 0.000 2.508 289 V HA 0.265 4.410 4.120 0.042 0.000 0.281 289 V C 0.426 176.386 176.094 -0.223 0.000 1.041 289 V CA 0.291 62.430 62.300 -0.268 0.000 1.016 289 V CB 0.760 32.314 31.823 -0.449 0.000 0.984 289 V HN 0.508 nan 8.190 nan 0.000 0.478 290 T N 4.015 118.472 114.554 -0.162 0.000 2.919 290 T HA 0.538 4.913 4.350 0.042 0.000 0.282 290 T C -0.259 174.382 174.700 -0.099 0.000 1.020 290 T CA -0.857 61.174 62.100 -0.115 0.000 0.994 290 T CB 1.751 70.565 68.868 -0.091 0.000 1.180 290 T HN 0.479 nan 8.240 nan 0.000 0.566 291 K N 2.902 123.260 120.400 -0.070 0.000 2.762 291 K HA 0.354 4.699 4.320 0.042 0.000 0.180 291 K C -2.395 174.171 176.600 -0.056 0.000 1.067 291 K CA -1.859 54.394 56.287 -0.056 0.000 0.973 291 K CB 0.477 32.962 32.500 -0.025 0.000 1.290 291 K HN 0.658 nan 8.250 nan 0.000 0.604 292 P HA 0.182 nan 4.420 nan 0.000 0.276 292 P C -0.050 177.213 177.300 -0.062 0.000 1.252 292 P CA -0.540 62.523 63.100 -0.061 0.000 0.802 292 P CB 1.154 32.813 31.700 -0.067 0.000 1.035 293 V N -1.554 118.344 119.914 -0.026 0.000 2.532 293 V HA 0.578 4.724 4.120 0.042 0.000 0.295 293 V C -2.076 174.026 176.094 0.014 0.000 1.041 293 V CA -1.995 60.301 62.300 -0.008 0.000 0.926 293 V CB 0.758 32.592 31.823 0.019 0.000 0.992 293 V HN 0.545 nan 8.190 nan 0.000 0.457 294 P HA 0.324 nan 4.420 nan 0.000 0.279 294 P C -1.415 175.964 177.300 0.132 0.000 1.252 294 P CA -0.159 62.973 63.100 0.053 0.000 0.811 294 P CB 0.960 32.568 31.700 -0.153 0.000 1.035 295 H N 2.189 121.339 119.070 0.132 0.000 2.623 295 H HA 0.498 5.078 4.556 0.040 0.000 0.299 295 H C -0.678 174.758 175.328 0.181 0.000 1.052 295 H CA -0.493 55.627 56.048 0.119 0.000 1.231 295 H CB -0.347 29.480 29.762 0.108 0.000 1.389 295 H HN 0.175 nan 8.280 nan 0.000 0.469 296 L N 2.463 123.579 121.223 -0.178 0.000 2.354 296 L HA 0.656 5.021 4.340 0.042 0.000 0.264 296 L C -0.594 176.181 176.870 -0.159 0.000 1.008 296 L CA -1.115 53.680 54.840 -0.074 0.000 0.819 296 L CB 1.557 43.602 42.059 -0.024 0.000 1.339 296 L HN 0.329 nan 8.230 nan 0.000 0.420 297 R N 2.510 122.977 120.500 -0.054 0.000 2.215 297 R HA 0.609 4.974 4.340 0.042 0.000 0.337 297 R C -0.604 175.690 176.300 -0.010 0.000 1.010 297 R CA -0.372 55.701 56.100 -0.045 0.000 0.871 297 R CB 0.714 31.011 30.300 -0.006 0.000 1.134 297 R HN 0.741 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.207 121.223 -0.026 0.000 2.949 298 L HA 0.000 4.365 4.340 0.042 0.000 0.249 298 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 298 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502