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 1tz2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 N N 0.950 119.685 118.700 0.057 0.000 2.690 2 N HA 0.419 5.159 4.740 -0.000 0.000 0.255 2 N C -0.785 174.800 175.510 0.125 0.000 1.195 2 N CA -0.558 52.528 53.050 0.060 0.000 0.790 2 N CB 1.388 39.892 38.487 0.029 0.000 1.216 2 N HN 0.853 nan 8.380 nan 0.000 0.528 3 L N 1.567 122.865 121.223 0.125 0.000 2.131 3 L HA -0.008 4.331 4.340 -0.000 0.000 0.206 3 L C 1.852 178.884 176.870 0.271 0.000 1.087 3 L CA 1.139 56.101 54.840 0.204 0.000 0.767 3 L CB 0.018 42.123 42.059 0.077 0.000 0.917 3 L HN 0.599 nan 8.230 nan 0.000 0.441 4 Q N 0.929 120.819 119.800 0.150 0.000 2.325 4 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 4 Q C 2.114 178.159 176.000 0.076 0.000 0.988 4 Q CA 2.487 58.361 55.803 0.118 0.000 0.887 4 Q CB -0.453 28.317 28.738 0.054 0.000 0.915 4 Q HN 0.467 nan 8.270 nan 0.000 0.440 5 R N -0.308 120.190 120.500 -0.003 0.000 2.117 5 R HA -0.069 4.270 4.340 -0.000 0.000 0.243 5 R C 0.593 176.709 176.300 -0.307 0.000 1.143 5 R CA 1.706 57.658 56.100 -0.246 0.000 0.968 5 R CB -1.360 28.637 30.300 -0.505 0.000 0.863 5 R HN 0.321 nan 8.270 nan 0.000 0.444 6 F N 1.243 121.270 119.950 0.127 0.000 2.394 6 F HA 0.437 4.964 4.527 -0.000 0.000 0.340 6 F C -1.731 174.183 175.800 0.190 0.000 1.105 6 F CA -3.105 55.007 58.000 0.186 0.000 1.124 6 F CB 1.545 40.706 39.000 0.268 0.000 1.145 6 F HN 0.033 nan 8.300 nan 0.000 0.505 7 P HA 0.154 nan 4.420 nan 0.000 0.281 7 P C -0.998 176.251 177.300 -0.086 0.000 1.252 7 P CA -0.507 62.644 63.100 0.085 0.000 0.778 7 P CB 1.237 32.981 31.700 0.073 0.000 0.895 8 R N 3.706 124.049 120.500 -0.261 0.000 2.310 8 R HA 0.273 4.613 4.340 -0.000 0.000 0.324 8 R C -1.181 174.971 176.300 -0.247 0.000 0.955 8 R CA -0.819 54.945 56.100 -0.559 0.000 0.830 8 R CB 0.492 30.371 30.300 -0.702 0.000 1.154 8 R HN 0.444 nan 8.270 nan 0.000 0.458 9 Y N 7.148 127.289 120.300 -0.265 0.000 2.393 9 Y HA 0.245 4.795 4.550 -0.000 0.000 0.338 9 Y C -1.837 173.980 175.900 -0.139 0.000 1.029 9 Y CA -1.902 56.107 58.100 -0.152 0.000 1.239 9 Y CB 0.973 39.365 38.460 -0.113 0.000 1.170 9 Y HN 0.489 nan 8.280 nan 0.000 0.515 10 P HA 0.012 nan 4.420 nan 0.000 0.266 10 P C -0.467 176.817 177.300 -0.027 0.000 1.215 10 P CA 0.580 63.579 63.100 -0.167 0.000 0.763 10 P CB 0.979 32.544 31.700 -0.224 0.000 0.806 11 L N 2.353 123.552 121.223 -0.039 0.000 3.217 11 L HA 0.170 4.510 4.340 -0.000 0.000 0.288 11 L C 1.169 177.905 176.870 -0.223 0.000 1.202 11 L CA 0.036 54.820 54.840 -0.094 0.000 1.027 11 L CB 0.573 42.608 42.059 -0.040 0.000 1.427 11 L HN 0.369 nan 8.230 nan 0.000 0.600 12 T N -4.454 109.981 114.554 -0.199 0.000 2.940 12 T HA 0.441 4.790 4.350 -0.000 0.000 0.288 12 T C 0.444 175.005 174.700 -0.231 0.000 1.045 12 T CA -0.460 61.482 62.100 -0.265 0.000 1.018 12 T CB 1.204 70.002 68.868 -0.117 0.000 1.151 12 T HN -0.112 nan 8.240 nan 0.000 0.529 13 F N 1.046 120.980 119.950 -0.027 0.000 2.661 13 F HA 0.473 4.999 4.527 -0.000 0.000 0.298 13 F C 1.889 177.673 175.800 -0.028 0.000 1.137 13 F CA 0.742 58.726 58.000 -0.027 0.000 1.454 13 F CB -0.521 38.467 39.000 -0.019 0.000 1.103 13 F HN 1.225 nan 8.300 nan 0.000 0.577 14 G N -0.597 108.273 108.800 0.117 0.000 2.293 14 G HA2 0.047 4.007 3.960 -0.000 0.000 0.282 14 G HA3 0.047 4.007 3.960 -0.000 0.000 0.282 14 G C -2.832 172.093 174.900 0.042 0.000 1.299 14 G CA -1.113 44.021 45.100 0.057 0.000 1.018 14 G HN -0.141 nan 8.290 nan 0.000 0.478 15 P HA 0.303 nan 4.420 nan 0.000 0.266 15 P C 0.484 177.795 177.300 0.018 0.000 1.195 15 P CA 0.720 63.814 63.100 -0.009 0.000 0.768 15 P CB 0.388 32.069 31.700 -0.032 0.000 0.838 16 T N 0.798 115.359 114.554 0.011 0.000 2.869 16 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 16 T C -2.115 172.606 174.700 0.034 0.000 0.987 16 T CA -1.900 60.229 62.100 0.048 0.000 1.109 16 T CB 0.289 69.204 68.868 0.078 0.000 0.932 16 T HN 0.295 nan 8.240 nan 0.000 0.518 17 P HA 0.369 nan 4.420 nan 0.000 0.272 17 P C -0.669 176.679 177.300 0.079 0.000 1.230 17 P CA -0.543 62.591 63.100 0.057 0.000 0.788 17 P CB 0.789 32.524 31.700 0.059 0.000 0.949 18 I N 1.980 122.610 120.570 0.100 0.000 2.389 18 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 18 I C 0.358 176.604 176.117 0.216 0.000 0.999 18 I CA -0.512 60.878 61.300 0.151 0.000 1.129 18 I CB 1.491 39.587 38.000 0.160 0.000 1.288 18 I HN 0.244 nan 8.210 nan 0.000 0.444 19 Q N 7.708 127.639 119.800 0.219 0.000 2.345 19 Q HA 0.503 4.843 4.340 -0.000 0.000 0.268 19 Q C -2.542 173.574 176.000 0.195 0.000 1.054 19 Q CA -1.971 53.947 55.803 0.193 0.000 0.835 19 Q CB 2.218 31.025 28.738 0.116 0.000 1.339 19 Q HN 0.329 nan 8.270 nan 0.000 0.447 20 P HA 0.118 nan 4.420 nan 0.000 0.278 20 P C -0.743 176.470 177.300 -0.146 0.000 1.238 20 P CA -0.133 62.828 63.100 -0.231 0.000 0.794 20 P CB 0.898 32.462 31.700 -0.227 0.000 0.955 21 L N 1.922 123.024 121.223 -0.202 0.000 2.825 21 L HA 0.288 4.628 4.340 -0.000 0.000 0.236 21 L C 1.751 178.557 176.870 -0.107 0.000 1.301 21 L CA -0.478 54.302 54.840 -0.100 0.000 0.977 21 L CB 0.272 42.289 42.059 -0.069 0.000 1.300 21 L HN 0.357 nan 8.230 nan 0.000 0.486 22 A N 0.977 123.737 122.820 -0.101 0.000 1.883 22 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 22 A C 2.405 179.973 177.584 -0.026 0.000 1.186 22 A CA 1.492 53.491 52.037 -0.065 0.000 0.624 22 A CB -0.178 18.791 19.000 -0.051 0.000 0.822 22 A HN 0.584 nan 8.150 nan 0.000 0.444 23 R N -1.324 119.162 120.500 -0.023 0.000 2.070 23 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 23 R C 2.155 178.461 176.300 0.011 0.000 1.137 23 R CA 1.453 57.551 56.100 -0.003 0.000 0.945 23 R CB -0.698 29.593 30.300 -0.015 0.000 0.845 23 R HN 0.482 nan 8.270 nan 0.000 0.430 24 L N 1.027 122.237 121.223 -0.023 0.000 2.083 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 24 L C 2.025 178.910 176.870 0.024 0.000 1.083 24 L CA 1.753 56.582 54.840 -0.018 0.000 0.752 24 L CB -0.395 41.624 42.059 -0.067 0.000 0.899 24 L HN 0.007 nan 8.230 nan 0.000 0.433 25 S N -0.549 115.148 115.700 -0.006 0.000 2.368 25 S HA -0.219 4.250 4.470 -0.000 0.000 0.225 25 S C 1.963 176.569 174.600 0.010 0.000 1.030 25 S CA 1.570 59.763 58.200 -0.011 0.000 0.999 25 S CB -0.288 62.899 63.200 -0.021 0.000 0.844 25 S HN 0.480 nan 8.310 nan 0.000 0.459 26 K N 0.397 120.813 120.400 0.028 0.000 2.057 26 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 26 K C 2.103 178.723 176.600 0.033 0.000 1.050 26 K CA 1.517 57.820 56.287 0.026 0.000 0.935 26 K CB -0.234 32.283 32.500 0.029 0.000 0.715 26 K HN 0.421 nan 8.250 nan 0.000 0.439 27 H N 0.446 119.501 119.070 -0.024 0.000 2.352 27 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 27 H C 1.381 176.697 175.328 -0.021 0.000 1.097 27 H CA 1.878 57.913 56.048 -0.022 0.000 1.311 27 H CB 0.027 29.774 29.762 -0.025 0.000 1.377 27 H HN 0.151 nan 8.280 nan 0.000 0.504 28 L N -0.789 120.468 121.223 0.057 0.000 2.627 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 28 L C 1.469 178.319 176.870 -0.033 0.000 1.150 28 L CA 0.572 55.417 54.840 0.009 0.000 0.917 28 L CB 0.269 42.359 42.059 0.051 0.000 1.104 28 L HN 0.702 nan 8.230 nan 0.000 0.445 29 G N -1.203 107.567 108.800 -0.051 0.000 2.255 29 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.196 29 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.196 29 G C 0.933 175.808 174.900 -0.042 0.000 0.998 29 G CA -0.276 44.795 45.100 -0.047 0.000 0.656 29 G HN 0.443 nan 8.290 nan 0.000 0.490 30 G N 0.107 108.881 108.800 -0.044 0.000 2.196 30 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.268 30 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.268 30 G C 1.282 176.109 174.900 -0.122 0.000 0.975 30 G CA 1.730 46.799 45.100 -0.052 0.000 0.648 30 G HN 0.822 nan 8.290 nan 0.000 0.538 31 K N -0.595 119.734 120.400 -0.118 0.000 2.155 31 K HA 0.195 4.515 4.320 -0.000 0.000 0.203 31 K C 0.983 177.425 176.600 -0.263 0.000 1.052 31 K CA 0.983 57.189 56.287 -0.135 0.000 0.948 31 K CB 0.293 32.759 32.500 -0.058 0.000 0.728 31 K HN 0.400 nan 8.250 nan 0.000 0.448 32 V N 2.825 122.571 119.914 -0.279 0.000 2.540 32 V HA 0.148 4.268 4.120 -0.000 0.000 0.302 32 V C -0.546 175.331 176.094 -0.363 0.000 1.035 32 V CA -0.938 61.171 62.300 -0.319 0.000 0.873 32 V CB 1.766 33.496 31.823 -0.154 0.000 0.992 32 V HN 0.217 nan 8.190 nan 0.000 0.428 33 H N 5.469 124.559 119.070 0.034 0.000 2.604 33 H HA 0.523 5.079 4.556 -0.000 0.000 0.306 33 H C -0.549 174.858 175.328 0.130 0.000 1.075 33 H CA -0.222 55.859 56.048 0.056 0.000 1.357 33 H CB 1.177 31.034 29.762 0.159 0.000 1.426 33 H HN 0.412 nan 8.280 nan 0.000 0.470 34 L N 3.914 125.174 121.223 0.062 0.000 2.325 34 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 34 L C -0.726 176.150 176.870 0.009 0.000 1.023 34 L CA -0.828 54.070 54.840 0.098 0.000 0.811 34 L CB 0.892 42.943 42.059 -0.014 0.000 1.249 34 L HN 0.441 nan 8.230 nan 0.000 0.431 35 Y N 0.506 120.873 120.300 0.113 0.000 2.638 35 Y HA 0.791 5.341 4.550 -0.000 0.000 0.339 35 Y C -0.146 175.816 175.900 0.104 0.000 1.084 35 Y CA -1.113 57.063 58.100 0.126 0.000 1.068 35 Y CB 2.174 40.740 38.460 0.177 0.000 1.294 35 Y HN 0.554 nan 8.280 nan 0.000 0.480 36 A N 1.434 124.425 122.820 0.286 0.000 2.422 36 A HA 0.704 5.023 4.320 -0.000 0.000 0.302 36 A C -1.416 176.296 177.584 0.213 0.000 1.041 36 A CA -0.949 51.260 52.037 0.287 0.000 0.708 36 A CB 1.502 20.698 19.000 0.327 0.000 1.257 36 A HN 0.649 nan 8.150 nan 0.000 0.414 37 K N 1.834 122.351 120.400 0.195 0.000 2.240 37 K HA 0.379 4.699 4.320 -0.000 0.000 0.271 37 K C -0.484 176.242 176.600 0.211 0.000 1.018 37 K CA -0.659 55.731 56.287 0.171 0.000 0.874 37 K CB 0.620 33.235 32.500 0.192 0.000 1.098 37 K HN 0.583 nan 8.250 nan 0.000 0.458 38 R N 4.040 124.638 120.500 0.162 0.000 3.701 38 R HA 0.041 4.381 4.340 -0.000 0.000 0.210 38 R C 0.050 176.435 176.300 0.140 0.000 1.598 38 R CA -0.104 56.076 56.100 0.133 0.000 1.427 38 R CB 0.148 30.495 30.300 0.077 0.000 1.339 38 R HN 0.705 nan 8.270 nan 0.000 0.720 39 E N 1.162 121.480 120.200 0.196 0.000 2.204 39 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 39 E C 1.079 177.766 176.600 0.145 0.000 0.989 39 E CA 0.944 57.463 56.400 0.198 0.000 0.824 39 E CB 0.192 30.061 29.700 0.281 0.000 0.756 39 E HN 0.533 nan 8.360 nan 0.000 0.477 40 D N -0.116 120.350 120.400 0.110 0.000 2.309 40 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 40 D C 0.881 177.218 176.300 0.062 0.000 0.968 40 D CA 0.465 54.496 54.000 0.052 0.000 0.882 40 D CB -0.344 40.355 40.800 -0.168 0.000 0.918 40 D HN 0.087 nan 8.370 nan 0.000 0.503 41 C N 1.814 121.162 119.300 0.079 0.000 2.742 41 C HA 0.218 4.677 4.460 -0.000 0.000 0.283 41 C C 1.590 176.702 174.990 0.203 0.000 1.451 41 C CA -0.643 58.458 59.018 0.139 0.000 1.785 41 C CB -1.288 26.515 27.740 0.105 0.000 2.664 41 C HN 0.372 nan 8.230 nan 0.000 0.544 42 N N 0.550 119.332 118.700 0.136 0.000 2.467 42 N HA -0.005 4.734 4.740 -0.000 0.000 0.184 42 N C 0.144 175.572 175.510 -0.138 0.000 1.106 42 N CA 0.598 53.701 53.050 0.089 0.000 0.892 42 N CB 0.205 38.722 38.487 0.049 0.000 0.969 42 N HN 0.419 nan 8.380 nan 0.000 0.454 43 S N -2.416 113.144 115.700 -0.234 0.000 2.550 43 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 43 S C 0.350 174.633 174.600 -0.528 0.000 1.145 43 S CA -0.398 57.387 58.200 -0.692 0.000 0.852 43 S CB 1.076 64.043 63.200 -0.388 0.000 1.119 43 S HN 0.171 nan 8.310 nan 0.000 0.465 44 G N 1.608 109.977 108.800 -0.719 0.000 2.985 44 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 44 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 44 G C 0.114 174.897 174.900 -0.195 0.000 1.165 44 G CA 0.003 45.011 45.100 -0.154 0.000 0.776 44 G HN 0.598 nan 8.290 nan 0.000 0.541 45 L N 1.404 122.472 121.223 -0.257 0.000 2.334 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 45 L C 1.091 177.870 176.870 -0.152 0.000 1.108 45 L CA -0.388 54.333 54.840 -0.200 0.000 0.875 45 L CB 0.724 42.651 42.059 -0.220 0.000 1.246 45 L HN 0.178 nan 8.230 nan 0.000 0.439 46 A N 3.424 126.122 122.820 -0.203 0.000 2.511 46 A HA -0.265 4.055 4.320 -0.000 0.000 0.297 46 A C 0.856 178.395 177.584 -0.075 0.000 1.476 46 A CA 1.140 53.041 52.037 -0.227 0.000 0.757 46 A CB -1.855 17.118 19.000 -0.044 0.000 1.072 46 A HN 0.882 nan 8.150 nan 0.000 0.413 47 F N -3.807 116.146 119.950 0.004 0.000 2.635 47 F HA -0.235 4.292 4.527 -0.000 0.000 0.502 47 F C 2.220 178.021 175.800 0.001 0.000 0.538 47 F CA 1.845 59.853 58.000 0.015 0.000 1.064 47 F CB -1.739 37.274 39.000 0.023 0.000 1.751 47 F HN 2.263 nan 8.300 nan 0.000 0.268 48 G N -0.161 108.710 108.800 0.119 0.000 2.614 48 G HA2 0.291 4.251 3.960 -0.000 0.000 0.303 48 G HA3 0.291 4.251 3.960 -0.000 0.000 0.303 48 G C 1.227 176.184 174.900 0.094 0.000 1.270 48 G CA 1.404 46.540 45.100 0.060 0.000 0.988 48 G HN 2.276 nan 8.290 nan 0.000 0.551 49 G N -1.884 106.966 108.800 0.084 0.000 2.331 49 G HA2 0.376 4.336 3.960 -0.000 0.000 0.402 49 G HA3 0.376 4.336 3.960 -0.000 0.000 0.402 49 G C 0.694 175.670 174.900 0.126 0.000 1.275 49 G CA 0.776 45.939 45.100 0.106 0.000 1.003 49 G HN 2.156 nan 8.290 nan 0.000 0.500 50 N N 0.262 119.051 118.700 0.149 0.000 2.137 50 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 50 N C 1.647 177.297 175.510 0.233 0.000 1.017 50 N CA 2.153 55.359 53.050 0.259 0.000 0.859 50 N CB -0.337 38.186 38.487 0.060 0.000 1.002 50 N HN 0.494 nan 8.380 nan 0.000 0.428 51 K N 0.205 120.663 120.400 0.097 0.000 2.147 51 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 51 K C 2.001 178.656 176.600 0.092 0.000 1.049 51 K CA 1.204 57.538 56.287 0.079 0.000 0.936 51 K CB -0.932 31.587 32.500 0.032 0.000 0.722 51 K HN 0.374 nan 8.250 nan 0.000 0.446 52 T N 1.065 115.666 114.554 0.077 0.000 2.821 52 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 52 T C 1.918 176.653 174.700 0.059 0.000 1.046 52 T CA 1.029 63.154 62.100 0.042 0.000 1.139 52 T CB -0.018 68.849 68.868 -0.001 0.000 0.871 52 T HN 0.292 nan 8.240 nan 0.000 0.454 53 R N 1.245 121.805 120.500 0.099 0.000 2.096 53 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 53 R C 2.174 178.563 176.300 0.148 0.000 1.127 53 R CA 1.301 57.447 56.100 0.077 0.000 0.968 53 R CB -0.040 30.251 30.300 -0.015 0.000 0.861 53 R HN 0.317 nan 8.270 nan 0.000 0.440 54 K N 0.397 120.922 120.400 0.208 0.000 2.026 54 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 54 K C 2.096 178.794 176.600 0.163 0.000 1.048 54 K CA 1.328 57.741 56.287 0.210 0.000 0.929 54 K CB -0.169 32.433 32.500 0.170 0.000 0.713 54 K HN 0.208 nan 8.250 nan 0.000 0.439 55 L N 1.307 122.591 121.223 0.101 0.000 2.353 55 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 55 L C 2.020 178.912 176.870 0.036 0.000 1.133 55 L CA 1.008 55.880 54.840 0.053 0.000 0.798 55 L CB -0.341 41.732 42.059 0.023 0.000 0.922 55 L HN 0.241 nan 8.230 nan 0.000 0.445 56 E N -0.721 119.509 120.200 0.050 0.000 2.150 56 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 56 E C 1.665 178.186 176.600 -0.132 0.000 0.985 56 E CA 1.205 57.585 56.400 -0.033 0.000 0.814 56 E CB -0.027 29.610 29.700 -0.106 0.000 0.752 56 E HN 0.537 nan 8.360 nan 0.000 0.466 57 Y N -0.449 119.874 120.300 0.040 0.000 2.544 57 Y HA -0.008 4.542 4.550 -0.000 0.000 0.286 57 Y C 1.657 177.581 175.900 0.040 0.000 1.141 57 Y CA 0.207 58.334 58.100 0.046 0.000 1.299 57 Y CB 0.357 38.825 38.460 0.013 0.000 1.030 57 Y HN -0.000 nan 8.280 nan 0.000 0.543 58 L N -1.329 119.955 121.223 0.101 0.000 2.286 58 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 58 L C 2.010 178.802 176.870 -0.131 0.000 1.068 58 L CA 0.574 55.438 54.840 0.040 0.000 0.811 58 L CB -0.492 41.570 42.059 0.006 0.000 0.989 58 L HN 0.089 nan 8.230 nan 0.000 0.467 59 I N 0.584 121.052 120.570 -0.170 0.000 2.194 59 I HA -0.220 3.949 4.170 -0.000 0.000 0.246 59 I C -0.197 175.760 176.117 -0.266 0.000 1.093 59 I CA 1.813 62.927 61.300 -0.310 0.000 1.355 59 I CB -2.248 35.531 38.000 -0.369 0.000 1.046 59 I HN 0.170 nan 8.210 nan 0.000 0.413 60 P HA -0.201 nan 4.420 nan 0.000 0.215 60 P C 1.764 179.033 177.300 -0.051 0.000 1.157 60 P CA 1.556 64.647 63.100 -0.015 0.000 0.874 60 P CB 0.006 31.741 31.700 0.059 0.000 0.790 61 E N -0.528 119.644 120.200 -0.046 0.000 2.051 61 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 61 E C 1.990 178.496 176.600 -0.158 0.000 0.991 61 E CA 1.183 57.581 56.400 -0.002 0.000 0.799 61 E CB -0.567 29.235 29.700 0.169 0.000 0.748 61 E HN 0.031 nan 8.360 nan 0.000 0.449 62 A N 0.990 123.444 122.820 -0.610 0.000 1.917 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 62 A C 2.178 179.601 177.584 -0.269 0.000 1.182 62 A CA 1.414 52.989 52.037 -0.769 0.000 0.633 62 A CB -0.670 17.640 19.000 -1.150 0.000 0.819 62 A HN 0.299 nan 8.150 nan 0.000 0.448 63 L N -1.093 119.994 121.223 -0.227 0.000 2.023 63 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 63 L C 3.142 179.981 176.870 -0.052 0.000 1.073 63 L CA 0.966 55.732 54.840 -0.122 0.000 0.745 63 L CB -0.740 41.252 42.059 -0.112 0.000 0.900 63 L HN 0.408 nan 8.230 nan 0.000 0.435 64 A N -0.060 122.742 122.820 -0.030 0.000 1.903 64 A HA -0.308 4.011 4.320 -0.000 0.000 0.219 64 A C 2.161 179.757 177.584 0.021 0.000 1.191 64 A CA 2.033 54.076 52.037 0.009 0.000 0.638 64 A CB -0.696 18.323 19.000 0.032 0.000 0.823 64 A HN 0.553 nan 8.150 nan 0.000 0.451 65 Q N -1.694 118.126 119.800 0.033 0.000 2.488 65 Q HA 0.208 4.548 4.340 -0.000 0.000 0.211 65 Q C 1.132 177.156 176.000 0.040 0.000 0.967 65 Q CA 0.395 56.233 55.803 0.059 0.000 0.926 65 Q CB -0.171 28.640 28.738 0.122 0.000 0.992 65 Q HN 0.995 nan 8.270 nan 0.000 0.506 66 G N 0.615 109.422 108.800 0.012 0.000 2.176 66 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 66 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 66 G C 0.097 175.004 174.900 0.011 0.000 1.024 66 G CA -0.099 45.004 45.100 0.005 0.000 0.755 66 G HN 0.387 nan 8.290 nan 0.000 0.507 67 C N 0.877 120.189 119.300 0.020 0.000 2.652 67 C HA 0.464 4.924 4.460 -0.000 0.000 0.412 67 C C 1.595 176.589 174.990 0.006 0.000 1.294 67 C CA 0.448 59.492 59.018 0.043 0.000 2.127 67 C CB 1.024 28.834 27.740 0.118 0.000 2.691 67 C HN 0.676 nan 8.230 nan 0.000 0.615 68 D N -0.140 120.266 120.400 0.011 0.000 2.479 68 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 68 D C 0.022 176.320 176.300 -0.003 0.000 1.110 68 D CA 0.278 54.274 54.000 -0.006 0.000 0.841 68 D CB 0.184 40.980 40.800 -0.007 0.000 1.040 68 D HN 0.520 nan 8.370 nan 0.000 0.505 69 T N 1.075 115.637 114.554 0.014 0.000 2.881 69 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 69 T C -0.364 174.365 174.700 0.048 0.000 1.000 69 T CA -0.620 61.488 62.100 0.014 0.000 0.978 69 T CB 2.167 71.034 68.868 -0.002 0.000 0.997 69 T HN 0.002 nan 8.240 nan 0.000 0.443 70 L N 3.165 124.417 121.223 0.048 0.000 2.282 70 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 70 L C -0.600 176.309 176.870 0.066 0.000 1.033 70 L CA -0.952 53.946 54.840 0.096 0.000 0.807 70 L CB 1.384 43.491 42.059 0.080 0.000 1.209 70 L HN 0.337 nan 8.230 nan 0.000 0.423 71 V N 2.476 122.428 119.914 0.063 0.000 2.495 71 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 71 V C -0.112 176.084 176.094 0.170 0.000 1.031 71 V CA -0.247 62.057 62.300 0.007 0.000 0.871 71 V CB 1.787 33.488 31.823 -0.204 0.000 0.988 71 V HN 0.862 nan 8.190 nan 0.000 0.432 72 S N 3.495 119.359 115.700 0.273 0.000 2.790 72 S HA 0.855 5.325 4.470 -0.000 0.000 0.292 72 S C -1.561 173.315 174.600 0.459 0.000 1.197 72 S CA -0.468 58.010 58.200 0.462 0.000 0.851 72 S CB 1.726 65.068 63.200 0.237 0.000 1.217 72 S HN 0.757 nan 8.310 nan 0.000 0.526 73 I N -0.273 120.446 120.570 0.249 0.000 2.908 73 I HA 0.703 4.872 4.170 -0.000 0.000 0.300 73 I C -0.746 175.348 176.117 -0.038 0.000 1.385 73 I CA -0.030 61.347 61.300 0.128 0.000 1.004 73 I CB 1.803 39.904 38.000 0.168 0.000 1.309 73 I HN 0.955 nan 8.210 nan 0.000 0.449 74 G N 2.967 111.584 108.800 -0.305 0.000 2.349 74 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 74 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 74 G C -0.861 173.281 174.900 -1.263 0.000 1.380 74 G CA -0.169 44.425 45.100 -0.843 0.000 0.811 74 G HN 0.932 nan 8.290 nan 0.000 0.519 75 G N -0.989 106.963 108.800 -1.413 0.000 2.651 75 G HA2 0.438 4.398 3.960 -0.000 0.000 0.260 75 G HA3 0.438 4.398 3.960 -0.000 0.000 0.260 75 G C 1.317 176.031 174.900 -0.310 0.000 1.216 75 G CA -0.302 44.321 45.100 -0.794 0.000 0.913 75 G HN 0.501 nan 8.290 nan 0.000 0.535 76 I N -0.482 120.008 120.570 -0.134 0.000 2.185 76 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 76 I C 2.044 178.023 176.117 -0.230 0.000 1.088 76 I CA 1.467 62.681 61.300 -0.143 0.000 1.347 76 I CB -0.710 37.248 38.000 -0.070 0.000 1.041 76 I HN 0.331 nan 8.210 nan 0.000 0.415 77 Q N 0.723 120.390 119.800 -0.222 0.000 2.237 77 Q HA 0.163 4.503 4.340 -0.000 0.000 0.252 77 Q C 0.413 176.422 176.000 0.016 0.000 0.877 77 Q CA -0.128 55.578 55.803 -0.161 0.000 1.011 77 Q CB 0.266 28.885 28.738 -0.198 0.000 1.118 77 Q HN 0.280 nan 8.270 nan 0.000 0.458 78 S N 0.884 116.581 115.700 -0.005 0.000 2.552 78 S HA 0.059 4.529 4.470 -0.000 0.000 0.289 78 S C 1.140 175.780 174.600 0.066 0.000 1.304 78 S CA -0.133 58.100 58.200 0.054 0.000 1.063 78 S CB 0.456 63.619 63.200 -0.062 0.000 0.848 78 S HN 0.302 nan 8.310 nan 0.000 0.499 79 N N 3.041 121.802 118.700 0.102 0.000 2.336 79 N HA -0.070 4.670 4.740 -0.000 0.000 0.177 79 N C 1.740 177.276 175.510 0.042 0.000 1.018 79 N CA 0.877 53.967 53.050 0.067 0.000 0.878 79 N CB -0.431 38.083 38.487 0.044 0.000 0.997 79 N HN 0.819 nan 8.380 nan 0.000 0.433 80 Q N 1.455 121.276 119.800 0.034 0.000 2.030 80 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 80 Q C 1.886 177.908 176.000 0.037 0.000 0.986 80 Q CA 2.778 58.600 55.803 0.032 0.000 0.843 80 Q CB -0.741 28.021 28.738 0.039 0.000 0.904 80 Q HN 0.417 nan 8.270 nan 0.000 0.420 81 T N -1.637 112.933 114.554 0.027 0.000 2.833 81 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 81 T C 1.864 176.581 174.700 0.029 0.000 1.054 81 T CA 1.165 63.281 62.100 0.027 0.000 1.135 81 T CB -0.358 68.509 68.868 -0.001 0.000 0.869 81 T HN 0.306 nan 8.240 nan 0.000 0.466 82 R N 1.185 121.704 120.500 0.031 0.000 2.090 82 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 82 R C 2.386 178.710 176.300 0.040 0.000 1.110 82 R CA 1.341 57.465 56.100 0.039 0.000 0.973 82 R CB -0.352 29.982 30.300 0.057 0.000 0.869 82 R HN 0.578 nan 8.270 nan 0.000 0.440 83 Q N -0.153 119.671 119.800 0.040 0.000 2.172 83 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 83 Q C 2.135 178.147 176.000 0.020 0.000 0.964 83 Q CA 1.261 57.081 55.803 0.029 0.000 0.855 83 Q CB 0.162 28.919 28.738 0.032 0.000 0.918 83 Q HN 0.124 nan 8.270 nan 0.000 0.444 84 V N 0.828 120.761 119.914 0.031 0.000 2.358 84 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 84 V C 2.218 178.328 176.094 0.027 0.000 1.047 84 V CA 1.786 64.107 62.300 0.035 0.000 1.035 84 V CB -0.807 31.051 31.823 0.059 0.000 0.658 84 V HN 0.396 nan 8.190 nan 0.000 0.452 85 A N -0.098 122.738 122.820 0.027 0.000 1.933 85 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 85 A C 2.391 179.984 177.584 0.016 0.000 1.175 85 A CA 2.091 54.141 52.037 0.022 0.000 0.628 85 A CB -0.673 18.340 19.000 0.022 0.000 0.814 85 A HN 0.564 nan 8.150 nan 0.000 0.444 86 A N -0.703 122.123 122.820 0.010 0.000 1.897 86 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 86 A C 2.208 179.794 177.584 0.004 0.000 1.181 86 A CA 1.589 53.624 52.037 -0.002 0.000 0.620 86 A CB -0.817 18.167 19.000 -0.025 0.000 0.821 86 A HN 0.356 nan 8.150 nan 0.000 0.443 87 V N 0.021 119.931 119.914 -0.006 0.000 2.343 87 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 87 V C 3.049 179.158 176.094 0.025 0.000 1.051 87 V CA 1.828 64.127 62.300 -0.002 0.000 1.036 87 V CB -1.296 30.509 31.823 -0.030 0.000 0.654 87 V HN 0.615 nan 8.190 nan 0.000 0.451 88 A N 0.346 123.171 122.820 0.008 0.000 1.859 88 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 88 A C 2.495 180.086 177.584 0.012 0.000 1.198 88 A CA 2.646 54.683 52.037 -0.000 0.000 0.629 88 A CB -1.178 17.826 19.000 0.005 0.000 0.830 88 A HN 0.605 nan 8.150 nan 0.000 0.446 89 A N -0.971 121.865 122.820 0.027 0.000 1.903 89 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 89 A C 2.060 179.672 177.584 0.047 0.000 1.191 89 A CA 2.613 54.667 52.037 0.029 0.000 0.638 89 A CB -1.143 17.876 19.000 0.031 0.000 0.823 89 A HN 0.853 nan 8.150 nan 0.000 0.451 90 H N -0.276 118.776 119.070 -0.030 0.000 2.352 90 H HA -0.018 4.537 4.556 -0.000 0.000 0.299 90 H C 1.622 176.936 175.328 -0.023 0.000 1.097 90 H CA 2.048 58.083 56.048 -0.022 0.000 1.311 90 H CB -0.241 29.509 29.762 -0.021 0.000 1.377 90 H HN 0.381 nan 8.280 nan 0.000 0.504 91 L N -1.082 120.128 121.223 -0.022 0.000 2.478 91 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 91 L C 1.637 178.447 176.870 -0.101 0.000 1.140 91 L CA 0.626 55.398 54.840 -0.112 0.000 0.842 91 L CB 0.022 42.000 42.059 -0.135 0.000 0.953 91 L HN 0.687 nan 8.230 nan 0.000 0.452 92 G N -0.119 108.640 108.800 -0.069 0.000 2.132 92 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.234 92 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.234 92 G C 0.137 175.012 174.900 -0.042 0.000 0.989 92 G CA -0.090 44.977 45.100 -0.054 0.000 0.676 92 G HN 0.205 nan 8.290 nan 0.000 0.522 93 M N -0.323 119.254 119.600 -0.039 0.000 2.528 93 M HA 0.504 4.984 4.480 -0.000 0.000 0.318 93 M C 0.683 176.974 176.300 -0.016 0.000 1.195 93 M CA -0.647 54.635 55.300 -0.030 0.000 1.000 93 M CB 1.473 34.050 32.600 -0.039 0.000 1.615 93 M HN 0.041 nan 8.290 nan 0.000 0.469 94 K N 0.229 120.623 120.400 -0.011 0.000 2.102 94 K HA 0.487 4.807 4.320 -0.000 0.000 0.244 94 K C -0.906 175.694 176.600 0.000 0.000 1.021 94 K CA -0.505 55.779 56.287 -0.006 0.000 0.913 94 K CB 1.222 33.717 32.500 -0.008 0.000 1.062 94 K HN 0.670 nan 8.250 nan 0.000 0.485 95 C N 1.499 120.800 119.300 0.003 0.000 2.642 95 C HA 0.479 4.939 4.460 -0.000 0.000 0.344 95 C C -1.328 173.667 174.990 0.007 0.000 1.110 95 C CA -0.513 58.511 59.018 0.011 0.000 1.298 95 C CB 0.620 28.370 27.740 0.017 0.000 1.827 95 C HN 0.489 nan 8.230 nan 0.000 0.467 96 V N 7.182 127.099 119.914 0.005 0.000 2.448 96 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 96 V C -0.428 175.680 176.094 0.023 0.000 1.025 96 V CA -0.311 61.989 62.300 -0.001 0.000 0.859 96 V CB 1.651 33.456 31.823 -0.031 0.000 0.988 96 V HN 0.776 nan 8.190 nan 0.000 0.431 97 L N 5.376 126.619 121.223 0.034 0.000 2.356 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.277 97 L C -0.563 176.345 176.870 0.063 0.000 0.996 97 L CA -0.885 53.991 54.840 0.060 0.000 0.822 97 L CB 2.162 44.243 42.059 0.037 0.000 1.256 97 L HN 0.315 nan 8.230 nan 0.000 0.413 98 V N 3.520 123.505 119.914 0.118 0.000 2.353 98 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 98 V C -0.054 176.061 176.094 0.034 0.000 1.049 98 V CA -0.554 61.817 62.300 0.119 0.000 0.896 98 V CB 0.852 32.827 31.823 0.254 0.000 1.025 98 V HN 0.659 nan 8.190 nan 0.000 0.475 99 Q N 4.528 124.319 119.800 -0.014 0.000 2.340 99 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 99 Q C -0.429 175.513 176.000 -0.096 0.000 0.964 99 Q CA -0.201 55.540 55.803 -0.102 0.000 0.900 99 Q CB 2.451 31.144 28.738 -0.075 0.000 1.228 99 Q HN 0.718 nan 8.270 nan 0.000 0.449 100 E N 1.408 121.470 120.200 -0.229 0.000 2.249 100 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 100 E C -0.442 176.095 176.600 -0.105 0.000 0.950 100 E CA -0.875 55.466 56.400 -0.100 0.000 0.827 100 E CB 1.212 30.954 29.700 0.069 0.000 1.220 100 E HN 0.229 nan 8.360 nan 0.000 0.411 101 N N 1.692 120.462 118.700 0.117 0.000 2.719 101 N HA 0.047 4.787 4.740 -0.000 0.000 0.243 101 N C -0.527 175.213 175.510 0.382 0.000 1.104 101 N CA -0.075 53.095 53.050 0.199 0.000 0.981 101 N CB 0.170 38.761 38.487 0.174 0.000 1.290 101 N HN 0.505 nan 8.380 nan 0.000 0.513 102 W N 2.011 123.434 121.300 0.205 0.000 3.180 102 W HA 0.185 4.845 4.660 -0.000 0.000 0.254 102 W C 0.055 176.744 176.519 0.284 0.000 1.318 102 W CA -0.136 57.342 57.345 0.223 0.000 1.608 102 W CB -0.253 29.361 29.460 0.256 0.000 1.124 102 W HN 0.079 nan 8.180 nan 0.000 0.694 103 V N 1.615 121.791 119.914 0.438 0.000 2.604 103 V HA 0.250 4.369 4.120 -0.000 0.000 0.305 103 V C 0.201 176.398 176.094 0.172 0.000 1.043 103 V CA -1.098 61.367 62.300 0.276 0.000 0.888 103 V CB 1.803 33.740 31.823 0.189 0.000 0.995 103 V HN -0.165 nan 8.190 nan 0.000 0.429 104 N N 3.422 122.203 118.700 0.134 0.000 3.050 104 N HA 0.231 4.970 4.740 -0.000 0.000 0.289 104 N C -1.155 174.423 175.510 0.112 0.000 1.209 104 N CA 0.239 53.346 53.050 0.094 0.000 1.154 104 N CB -0.122 38.411 38.487 0.077 0.000 1.444 104 N HN 0.696 nan 8.380 nan 0.000 0.529 105 Y N -0.241 119.966 120.300 -0.156 0.000 2.553 105 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 105 Y C -0.093 175.598 175.900 -0.347 0.000 1.019 105 Y CA -1.338 56.583 58.100 -0.297 0.000 1.032 105 Y CB 1.543 39.698 38.460 -0.507 0.000 1.284 105 Y HN 0.178 nan 8.280 nan 0.000 0.466 106 S N 1.029 116.311 115.700 -0.696 0.000 2.949 106 S HA 0.173 4.643 4.470 -0.000 0.000 0.246 106 S C -0.983 173.319 174.600 -0.497 0.000 0.899 106 S CA -0.678 57.245 58.200 -0.462 0.000 1.091 106 S CB -0.482 62.555 63.200 -0.271 0.000 1.199 106 S HN 0.675 nan 8.310 nan 0.000 0.507 107 D N 1.823 121.794 120.400 -0.715 0.000 2.488 107 D HA 0.480 5.120 4.640 -0.000 0.000 0.238 107 D C 1.527 177.748 176.300 -0.131 0.000 1.138 107 D CA 0.543 54.295 54.000 -0.414 0.000 0.873 107 D CB 0.952 41.578 40.800 -0.290 0.000 1.183 107 D HN 0.307 nan 8.370 nan 0.000 0.458 108 A N 2.953 125.715 122.820 -0.097 0.000 1.997 108 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 108 A C 1.838 179.435 177.584 0.022 0.000 1.172 108 A CA 2.111 54.127 52.037 -0.035 0.000 0.645 108 A CB -0.677 18.303 19.000 -0.033 0.000 0.813 108 A HN 0.868 nan 8.150 nan 0.000 0.454 109 V N -5.328 114.620 119.914 0.057 0.000 3.319 109 V HA 0.234 4.354 4.120 -0.000 0.000 0.317 109 V C 1.582 177.742 176.094 0.111 0.000 1.411 109 V CA 0.232 62.575 62.300 0.072 0.000 1.112 109 V CB -1.216 30.646 31.823 0.064 0.000 1.031 109 V HN 0.357 nan 8.190 nan 0.000 0.448 110 Y N 4.078 124.369 120.300 -0.016 0.000 2.132 110 Y HA -0.265 4.284 4.550 -0.000 0.000 0.280 110 Y C 2.036 177.941 175.900 0.010 0.000 1.193 110 Y CA 2.509 60.607 58.100 -0.003 0.000 1.157 110 Y CB -0.005 38.456 38.460 0.001 0.000 0.966 110 Y HN 0.672 nan 8.280 nan 0.000 0.511 111 D N -1.548 118.886 120.400 0.056 0.000 2.358 111 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 111 D C 1.162 177.450 176.300 -0.020 0.000 1.123 111 D CA 0.182 54.168 54.000 -0.023 0.000 0.833 111 D CB -0.306 40.513 40.800 0.032 0.000 0.946 111 D HN 0.369 nan 8.370 nan 0.000 0.505 112 R N -0.162 120.332 120.500 -0.009 0.000 2.541 112 R HA 0.218 4.558 4.340 -0.000 0.000 0.332 112 R C 0.259 176.562 176.300 0.005 0.000 0.951 112 R CA -0.035 56.066 56.100 0.002 0.000 1.136 112 R CB 1.653 31.963 30.300 0.018 0.000 1.449 112 R HN 0.165 nan 8.270 nan 0.000 0.531 113 V N -3.916 115.993 119.914 -0.007 0.000 3.164 113 V HA 0.878 4.998 4.120 -0.000 0.000 0.313 113 V C 0.881 176.970 176.094 -0.008 0.000 1.188 113 V CA -0.194 62.111 62.300 0.008 0.000 1.058 113 V CB 0.978 32.820 31.823 0.031 0.000 1.110 113 V HN 0.298 nan 8.190 nan 0.000 0.453 114 G N 1.158 109.968 108.800 0.016 0.000 2.634 114 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.309 114 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.309 114 G C 0.709 175.623 174.900 0.023 0.000 1.265 114 G CA 1.016 46.126 45.100 0.016 0.000 0.998 114 G HN 1.055 nan 8.290 nan 0.000 0.551 115 N N 0.096 118.802 118.700 0.010 0.000 2.069 115 N HA -0.078 4.662 4.740 -0.000 0.000 0.191 115 N C 2.391 177.904 175.510 0.005 0.000 1.031 115 N CA 1.627 54.691 53.050 0.025 0.000 0.852 115 N CB -0.268 38.232 38.487 0.023 0.000 1.018 115 N HN 0.555 nan 8.380 nan 0.000 0.423 116 I N 1.314 121.862 120.570 -0.036 0.000 2.394 116 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 116 I C 2.567 178.677 176.117 -0.011 0.000 1.136 116 I CA 1.044 62.322 61.300 -0.037 0.000 1.425 116 I CB -0.024 37.931 38.000 -0.075 0.000 1.079 116 I HN 0.214 nan 8.210 nan 0.000 0.425 117 Q N 0.516 120.315 119.800 -0.003 0.000 2.084 117 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 117 Q C 2.288 178.305 176.000 0.028 0.000 0.978 117 Q CA 1.775 57.587 55.803 0.014 0.000 0.844 117 Q CB -0.071 28.681 28.738 0.023 0.000 0.898 117 Q HN 0.498 nan 8.270 nan 0.000 0.426 118 M N -0.098 119.529 119.600 0.044 0.000 2.117 118 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 118 M C 2.321 178.642 176.300 0.034 0.000 1.065 118 M CA 1.526 56.859 55.300 0.054 0.000 1.114 118 M CB -0.010 32.646 32.600 0.093 0.000 1.361 118 M HN 0.161 nan 8.290 nan 0.000 0.408 119 S N 0.144 115.860 115.700 0.027 0.000 2.370 119 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 119 S C 1.823 176.431 174.600 0.014 0.000 1.033 119 S CA 1.102 59.313 58.200 0.019 0.000 1.011 119 S CB -0.370 62.837 63.200 0.012 0.000 0.852 119 S HN 0.441 nan 8.310 nan 0.000 0.457 120 R N 0.539 121.046 120.500 0.012 0.000 2.092 120 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 120 R C 2.164 178.471 176.300 0.012 0.000 1.119 120 R CA 1.128 57.234 56.100 0.010 0.000 0.970 120 R CB -0.484 29.821 30.300 0.009 0.000 0.864 120 R HN 0.418 nan 8.270 nan 0.000 0.440 121 I N 0.929 121.508 120.570 0.015 0.000 2.315 121 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 121 I C 1.841 177.964 176.117 0.011 0.000 1.117 121 I CA 1.053 62.362 61.300 0.014 0.000 1.404 121 I CB -0.138 37.873 38.000 0.019 0.000 1.071 121 I HN 0.100 nan 8.210 nan 0.000 0.419 122 L N 0.814 122.044 121.223 0.012 0.000 2.633 122 L HA 0.005 4.344 4.340 -0.000 0.000 0.235 122 L C 1.571 178.446 176.870 0.009 0.000 1.163 122 L CA 0.768 55.614 54.840 0.010 0.000 0.859 122 L CB -0.691 41.375 42.059 0.011 0.000 0.973 122 L HN 0.543 nan 8.230 nan 0.000 0.451 123 G N -0.772 108.034 108.800 0.009 0.000 2.157 123 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 123 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 123 G C 0.394 175.298 174.900 0.006 0.000 0.979 123 G CA -0.044 45.060 45.100 0.006 0.000 0.650 123 G HN 0.528 nan 8.290 nan 0.000 0.529 124 A N -0.061 122.764 122.820 0.009 0.000 2.386 124 A HA 0.547 4.867 4.320 -0.000 0.000 0.248 124 A C 0.285 177.874 177.584 0.007 0.000 1.082 124 A CA 0.640 52.682 52.037 0.009 0.000 0.789 124 A CB 0.464 19.472 19.000 0.014 0.000 1.025 124 A HN 0.605 nan 8.150 nan 0.000 0.490 125 D N 1.583 121.987 120.400 0.006 0.000 2.441 125 D HA 0.347 4.986 4.640 -0.000 0.000 0.221 125 D C -0.746 175.559 176.300 0.007 0.000 1.156 125 D CA -0.052 53.950 54.000 0.004 0.000 0.896 125 D CB 0.360 41.160 40.800 0.000 0.000 1.028 125 D HN 0.108 nan 8.370 nan 0.000 0.509 126 V N 5.914 125.833 119.914 0.007 0.000 2.372 126 V HA 0.265 4.384 4.120 -0.000 0.000 0.261 126 V C 0.702 176.801 176.094 0.008 0.000 1.055 126 V CA -0.353 61.950 62.300 0.006 0.000 0.930 126 V CB 0.303 32.127 31.823 0.001 0.000 1.031 126 V HN 0.385 nan 8.190 nan 0.000 0.479 127 R N 5.538 126.047 120.500 0.014 0.000 2.229 127 R HA 0.557 4.897 4.340 -0.000 0.000 0.332 127 R C -1.003 175.309 176.300 0.021 0.000 0.989 127 R CA -0.562 55.549 56.100 0.019 0.000 0.842 127 R CB 1.252 31.567 30.300 0.024 0.000 1.119 127 R HN 0.578 nan 8.270 nan 0.000 0.456 128 L N 4.599 125.834 121.223 0.020 0.000 2.260 128 L HA 0.254 4.594 4.340 -0.000 0.000 0.289 128 L C 0.849 177.740 176.870 0.035 0.000 1.057 128 L CA -0.829 54.025 54.840 0.023 0.000 0.811 128 L CB 1.188 43.260 42.059 0.022 0.000 1.184 128 L HN 0.413 nan 8.230 nan 0.000 0.429 140 S N 3.116 118.892 115.700 0.127 0.000 2.557 140 S HA -0.272 4.198 4.470 -0.000 0.000 0.344 140 S C 1.440 176.163 174.600 0.205 0.000 1.291 140 S CA 2.556 60.849 58.200 0.155 0.000 1.306 140 S CB -0.448 62.859 63.200 0.179 0.000 1.335 140 S HN 0.738 nan 8.310 nan 0.000 0.466 141 W N 1.361 122.689 121.300 0.047 0.000 2.408 141 W HA -0.084 4.576 4.660 -0.000 0.000 0.311 141 W C 2.310 178.845 176.519 0.027 0.000 1.190 141 W CA 1.783 59.153 57.345 0.042 0.000 1.321 141 W CB -0.805 28.687 29.460 0.052 0.000 1.143 141 W HN 0.495 nan 8.180 nan 0.000 0.501 142 E N 1.225 121.498 120.200 0.121 0.000 2.118 142 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 142 E C 1.520 178.065 176.600 -0.092 0.000 0.992 142 E CA 2.211 58.584 56.400 -0.045 0.000 0.804 142 E CB -0.616 29.125 29.700 0.069 0.000 0.741 142 E HN 0.140 nan 8.360 nan 0.000 0.458 143 D N -0.479 119.906 120.400 -0.024 0.000 2.149 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 143 D C 1.703 177.957 176.300 -0.075 0.000 0.990 143 D CA 1.647 55.629 54.000 -0.030 0.000 0.839 143 D CB -0.373 40.433 40.800 0.010 0.000 0.948 143 D HN 0.321 nan 8.370 nan 0.000 0.460 144 A N 0.267 123.019 122.820 -0.113 0.000 1.858 144 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 144 A C 2.290 179.740 177.584 -0.224 0.000 1.190 144 A CA 0.978 52.923 52.037 -0.153 0.000 0.617 144 A CB -0.894 18.002 19.000 -0.172 0.000 0.827 144 A HN 0.207 nan 8.150 nan 0.000 0.443 145 L N -0.667 120.335 121.223 -0.369 0.000 2.013 145 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 145 L C 3.202 179.960 176.870 -0.186 0.000 1.073 145 L CA 2.050 56.685 54.840 -0.342 0.000 0.753 145 L CB -0.992 40.795 42.059 -0.453 0.000 0.890 145 L HN 0.633 nan 8.230 nan 0.000 0.432 146 E N 0.277 120.390 120.200 -0.146 0.000 2.077 146 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 146 E C 2.230 178.789 176.600 -0.068 0.000 0.989 146 E CA 1.651 58.000 56.400 -0.086 0.000 0.800 146 E CB -0.954 28.709 29.700 -0.060 0.000 0.746 146 E HN 0.698 nan 8.360 nan 0.000 0.452 147 S N 0.105 115.762 115.700 -0.072 0.000 2.383 147 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 147 S C 2.252 176.821 174.600 -0.051 0.000 1.030 147 S CA 1.462 59.631 58.200 -0.052 0.000 1.002 147 S CB -0.528 62.643 63.200 -0.048 0.000 0.829 147 S HN 0.400 nan 8.310 nan 0.000 0.467 148 V N 2.813 122.686 119.914 -0.068 0.000 2.295 148 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 148 V C 2.989 179.057 176.094 -0.043 0.000 1.049 148 V CA 2.104 64.370 62.300 -0.057 0.000 1.024 148 V CB -0.822 30.958 31.823 -0.072 0.000 0.648 148 V HN 0.498 nan 8.190 nan 0.000 0.447 149 R N 0.671 121.142 120.500 -0.049 0.000 2.082 149 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 149 R C 2.386 178.671 176.300 -0.026 0.000 1.136 149 R CA 1.609 57.689 56.100 -0.034 0.000 0.935 149 R CB -0.918 29.359 30.300 -0.037 0.000 0.842 149 R HN 0.490 nan 8.270 nan 0.000 0.430 150 A N 1.080 123.884 122.820 -0.028 0.000 2.234 150 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 150 A C 2.051 179.624 177.584 -0.018 0.000 1.167 150 A CA 1.599 53.624 52.037 -0.021 0.000 0.698 150 A CB -0.388 18.600 19.000 -0.021 0.000 0.779 150 A HN 0.456 nan 8.150 nan 0.000 0.475 151 A N -2.329 120.479 122.820 -0.020 0.000 2.267 151 A HA 0.452 4.772 4.320 -0.000 0.000 0.213 151 A C 1.695 179.271 177.584 -0.014 0.000 1.192 151 A CA 1.080 53.107 52.037 -0.017 0.000 0.851 151 A CB -0.426 18.563 19.000 -0.019 0.000 0.881 151 A HN 1.792 nan 8.150 nan 0.000 0.494 152 G N -1.972 106.820 108.800 -0.014 0.000 2.144 152 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 152 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 152 G C 0.569 175.463 174.900 -0.010 0.000 0.988 152 G CA 0.166 45.259 45.100 -0.011 0.000 0.659 152 G HN 1.360 nan 8.290 nan 0.000 0.522 153 G N -0.709 108.083 108.800 -0.013 0.000 2.509 153 G HA2 0.631 4.591 3.960 -0.000 0.000 0.328 153 G HA3 0.631 4.591 3.960 -0.000 0.000 0.328 153 G C -0.543 174.351 174.900 -0.010 0.000 1.194 153 G CA -0.363 44.730 45.100 -0.011 0.000 0.967 153 G HN 0.392 nan 8.290 nan 0.000 0.488 154 K N 1.634 122.033 120.400 -0.001 0.000 2.389 154 K HA 0.377 4.697 4.320 -0.000 0.000 0.261 154 K C -2.511 174.102 176.600 0.021 0.000 1.014 154 K CA -1.935 54.357 56.287 0.009 0.000 0.920 154 K CB 2.122 34.635 32.500 0.021 0.000 1.149 154 K HN 0.250 nan 8.250 nan 0.000 0.444 155 P HA 0.022 nan 4.420 nan 0.000 0.285 155 P C -1.466 175.866 177.300 0.053 0.000 1.259 155 P CA -0.347 62.754 63.100 0.001 0.000 0.794 155 P CB 0.560 32.211 31.700 -0.081 0.000 0.940 156 Y N 3.134 123.422 120.300 -0.020 0.000 2.353 156 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 156 Y C -0.188 175.740 175.900 0.046 0.000 0.972 156 Y CA -0.770 57.343 58.100 0.023 0.000 1.157 156 Y CB 0.783 39.256 38.460 0.022 0.000 1.157 156 Y HN 0.497 nan 8.280 nan 0.000 0.495 157 A N 7.729 130.326 122.820 -0.371 0.000 2.409 157 A HA 0.525 4.845 4.320 -0.000 0.000 0.267 157 A C -0.648 176.937 177.584 0.001 0.000 1.127 157 A CA -0.313 51.664 52.037 -0.101 0.000 0.795 157 A CB -0.291 18.733 19.000 0.041 0.000 1.061 157 A HN 0.777 nan 8.150 nan 0.000 0.502 158 I N 5.507 126.268 120.570 0.319 0.000 2.466 158 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 158 I C -2.159 174.121 176.117 0.271 0.000 1.033 158 I CA -2.022 59.425 61.300 0.245 0.000 1.123 158 I CB 1.942 40.061 38.000 0.199 0.000 1.237 158 I HN 0.533 nan 8.210 nan 0.000 0.460 159 P HA 0.020 nan 4.420 nan 0.000 0.271 159 P C -0.052 177.189 177.300 -0.097 0.000 1.238 159 P CA -0.232 62.775 63.100 -0.155 0.000 0.794 159 P CB 0.764 32.421 31.700 -0.071 0.000 0.959 160 A N 0.964 123.699 122.820 -0.142 0.000 2.584 160 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 160 A C 1.637 179.240 177.584 0.031 0.000 1.043 160 A CA 0.790 52.843 52.037 0.027 0.000 0.756 160 A CB -1.754 17.316 19.000 0.117 0.000 0.963 160 A HN 0.917 nan 8.150 nan 0.000 0.511 161 G N 1.208 110.044 108.800 0.060 0.000 2.225 161 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.272 161 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.272 161 G C 0.984 175.889 174.900 0.007 0.000 0.996 161 G CA 0.729 45.843 45.100 0.023 0.000 0.710 161 G HN 2.106 nan 8.290 nan 0.000 0.522 162 C N -1.910 117.401 119.300 0.019 0.000 4.570 162 C HA -0.278 4.182 4.460 -0.000 0.000 0.280 162 C C 2.732 177.741 174.990 0.031 0.000 1.622 162 C CA 1.401 60.429 59.018 0.017 0.000 1.837 162 C CB -2.406 25.343 27.740 0.014 0.000 1.869 162 C HN 0.808 nan 8.230 nan 0.000 0.686 163 S N 0.054 115.760 115.700 0.010 0.000 2.335 163 S HA -0.152 4.318 4.470 -0.000 0.000 0.216 163 S C 0.867 175.480 174.600 0.022 0.000 1.032 163 S CA 1.763 59.963 58.200 0.000 0.000 1.000 163 S CB -0.201 62.977 63.200 -0.037 0.000 0.928 163 S HN 0.767 nan 8.310 nan 0.000 0.434 164 D N 1.492 121.896 120.400 0.006 0.000 2.767 164 D HA 0.056 4.696 4.640 -0.000 0.000 0.231 164 D C -0.262 176.073 176.300 0.057 0.000 1.105 164 D CA 0.167 54.168 54.000 0.001 0.000 1.024 164 D CB -0.463 40.310 40.800 -0.045 0.000 1.123 164 D HN 0.290 nan 8.370 nan 0.000 0.470 165 H N 0.259 119.317 119.070 -0.020 0.000 2.894 165 H HA 0.252 4.808 4.556 -0.000 0.000 0.367 165 H C -2.084 173.243 175.328 -0.001 0.000 1.144 165 H CA -1.688 54.360 56.048 0.000 0.000 1.180 165 H CB 2.271 32.048 29.762 0.025 0.000 1.758 165 H HN -0.061 nan 8.280 nan 0.000 0.541 166 P HA -0.106 nan 4.420 nan 0.000 0.216 166 P C 1.385 178.730 177.300 0.076 0.000 1.153 166 P CA 1.276 64.343 63.100 -0.056 0.000 0.858 166 P CB 0.338 31.961 31.700 -0.128 0.000 0.789 167 L N -2.116 119.312 121.223 0.343 0.000 2.591 167 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 167 L C 2.343 179.278 176.870 0.108 0.000 1.133 167 L CA 0.489 55.434 54.840 0.175 0.000 0.880 167 L CB -0.981 41.239 42.059 0.267 0.000 1.033 167 L HN 0.032 nan 8.230 nan 0.000 0.450 168 G N 0.247 109.151 108.800 0.173 0.000 2.470 168 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 168 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 168 G C 1.439 176.358 174.900 0.031 0.000 1.121 168 G CA 0.744 45.893 45.100 0.081 0.000 0.766 168 G HN 0.487 nan 8.290 nan 0.000 0.553 169 G N -0.000 108.789 108.800 -0.018 0.000 2.986 169 G HA2 0.197 4.157 3.960 -0.000 0.000 0.213 169 G HA3 0.197 4.157 3.960 -0.000 0.000 0.213 169 G C 1.578 176.415 174.900 -0.104 0.000 1.156 169 G CA -0.117 44.961 45.100 -0.037 0.000 0.763 169 G HN 0.390 nan 8.290 nan 0.000 0.547 170 L N 0.851 121.931 121.223 -0.237 0.000 2.027 170 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 170 L C 3.139 179.691 176.870 -0.530 0.000 1.074 170 L CA 1.109 55.640 54.840 -0.515 0.000 0.745 170 L CB -0.823 40.698 42.059 -0.896 0.000 0.898 170 L HN 0.271 nan 8.230 nan 0.000 0.433 171 G N 0.359 108.983 108.800 -0.295 0.000 2.624 171 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 171 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 171 G C 1.261 176.059 174.900 -0.169 0.000 1.169 171 G CA 1.098 46.167 45.100 -0.052 0.000 0.771 171 G HN 0.268 nan 8.290 nan 0.000 0.598 172 F N 0.108 120.021 119.950 -0.061 0.000 2.811 172 F HA 0.208 4.735 4.527 -0.000 0.000 0.301 172 F C 2.401 178.184 175.800 -0.027 0.000 1.151 172 F CA -0.233 57.758 58.000 -0.014 0.000 1.412 172 F CB 0.355 39.298 39.000 -0.094 0.000 1.113 172 F HN -0.024 nan 8.300 nan 0.000 0.579 173 V N -0.534 119.351 119.914 -0.048 0.000 2.379 173 V HA -0.157 3.962 4.120 -0.000 0.000 0.245 173 V C 2.649 178.668 176.094 -0.125 0.000 1.044 173 V CA 1.957 64.199 62.300 -0.097 0.000 1.036 173 V CB -1.214 30.525 31.823 -0.140 0.000 0.664 173 V HN 0.412 nan 8.190 nan 0.000 0.453 174 G N -0.616 108.103 108.800 -0.135 0.000 2.442 174 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 174 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 174 G C 1.562 176.393 174.900 -0.114 0.000 1.141 174 G CA 0.997 46.040 45.100 -0.096 0.000 0.763 174 G HN 0.492 nan 8.290 nan 0.000 0.554 175 F N 2.498 122.261 119.950 -0.310 0.000 2.120 175 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 175 F C 2.727 178.393 175.800 -0.223 0.000 1.095 175 F CA 1.685 59.509 58.000 -0.294 0.000 1.249 175 F CB -0.233 38.558 39.000 -0.348 0.000 0.995 175 F HN 0.227 nan 8.300 nan 0.000 0.480 176 A N -0.471 122.250 122.820 -0.165 0.000 1.930 176 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 176 A C 2.026 179.361 177.584 -0.415 0.000 1.175 176 A CA 1.659 53.268 52.037 -0.713 0.000 0.627 176 A CB -0.848 17.479 19.000 -1.121 0.000 0.815 176 A HN 0.475 nan 8.150 nan 0.000 0.443 177 E N -0.027 120.019 120.200 -0.257 0.000 2.031 177 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 177 E C 1.974 178.485 176.600 -0.149 0.000 0.994 177 E CA 1.644 57.950 56.400 -0.157 0.000 0.800 177 E CB -0.223 29.415 29.700 -0.103 0.000 0.752 177 E HN 0.701 nan 8.360 nan 0.000 0.447 178 E N -0.608 119.479 120.200 -0.188 0.000 2.070 178 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 178 E C 2.031 178.512 176.600 -0.199 0.000 1.004 178 E CA 1.623 57.904 56.400 -0.197 0.000 0.805 178 E CB 0.012 29.554 29.700 -0.264 0.000 0.744 178 E HN 0.121 nan 8.360 nan 0.000 0.451 179 V N 0.917 120.675 119.914 -0.261 0.000 2.332 179 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 179 V C 2.356 178.451 176.094 0.002 0.000 1.055 179 V CA 2.000 64.234 62.300 -0.111 0.000 1.038 179 V CB -0.527 31.325 31.823 0.048 0.000 0.651 179 V HN 0.254 nan 8.190 nan 0.000 0.450 180 R N 0.028 120.527 120.500 -0.002 0.000 2.073 180 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 180 R C 2.502 178.776 176.300 -0.043 0.000 1.134 180 R CA 1.525 57.628 56.100 0.005 0.000 0.952 180 R CB -0.680 29.618 30.300 -0.003 0.000 0.850 180 R HN 0.535 nan 8.270 nan 0.000 0.433 181 A N 1.280 124.064 122.820 -0.060 0.000 1.908 181 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 181 A C 2.069 179.607 177.584 -0.077 0.000 1.181 181 A CA 1.503 53.502 52.037 -0.063 0.000 0.627 181 A CB -0.472 18.491 19.000 -0.063 0.000 0.818 181 A HN 0.381 nan 8.150 nan 0.000 0.445 182 Q N -0.769 118.982 119.800 -0.081 0.000 2.119 182 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 182 Q C 1.923 177.822 176.000 -0.168 0.000 0.972 182 Q CA 1.432 57.180 55.803 -0.093 0.000 0.847 182 Q CB -0.182 28.520 28.738 -0.060 0.000 0.903 182 Q HN 0.774 nan 8.270 nan 0.000 0.433 183 E N 0.733 120.827 120.200 -0.178 0.000 2.153 183 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 183 E C 1.908 178.326 176.600 -0.304 0.000 0.988 183 E CA 0.773 56.957 56.400 -0.360 0.000 0.811 183 E CB -0.085 29.466 29.700 -0.249 0.000 0.746 183 E HN 0.347 nan 8.360 nan 0.000 0.466 184 A N 1.798 124.516 122.820 -0.171 0.000 1.835 184 A HA -0.270 4.050 4.320 -0.000 0.000 0.215 184 A C 1.965 179.473 177.584 -0.127 0.000 1.199 184 A CA 1.668 53.632 52.037 -0.121 0.000 0.615 184 A CB -0.573 18.381 19.000 -0.078 0.000 0.838 184 A HN 0.170 nan 8.150 nan 0.000 0.444 185 E N -0.053 120.077 120.200 -0.116 0.000 2.086 185 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 185 E C 1.966 178.496 176.600 -0.118 0.000 1.012 185 E CA 1.493 57.837 56.400 -0.093 0.000 0.812 185 E CB -0.459 29.196 29.700 -0.075 0.000 0.743 185 E HN 0.612 nan 8.360 nan 0.000 0.453 186 L N -0.484 120.602 121.223 -0.228 0.000 2.131 186 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 186 L C 1.650 178.404 176.870 -0.192 0.000 1.092 186 L CA 0.940 55.590 54.840 -0.315 0.000 0.759 186 L CB -0.473 41.059 42.059 -0.878 0.000 0.903 186 L HN 0.449 nan 8.230 nan 0.000 0.435 187 G N -0.039 108.634 108.800 -0.210 0.000 2.142 187 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.225 187 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.225 187 G C -0.057 174.870 174.900 0.045 0.000 1.015 187 G CA 0.168 45.238 45.100 -0.050 0.000 0.716 187 G HN 0.393 nan 8.290 nan 0.000 0.508 188 F N -2.571 117.272 119.950 -0.177 0.000 2.807 188 F HA 0.818 5.344 4.527 -0.000 0.000 0.316 188 F C -0.886 174.707 175.800 -0.345 0.000 1.162 188 F CA -1.919 55.939 58.000 -0.236 0.000 0.910 188 F CB 0.795 39.638 39.000 -0.262 0.000 1.314 188 F HN 0.028 nan 8.300 nan 0.000 0.454 189 K N 1.047 121.422 120.400 -0.042 0.000 2.328 189 K HA 0.609 4.929 4.320 -0.000 0.000 0.246 189 K C -1.788 174.712 176.600 -0.168 0.000 0.955 189 K CA -0.817 55.361 56.287 -0.182 0.000 0.817 189 K CB 2.210 34.675 32.500 -0.058 0.000 1.208 189 K HN 0.491 nan 8.250 nan 0.000 0.432 190 F N 1.549 121.516 119.950 0.028 0.000 2.396 190 F HA 0.093 4.620 4.527 -0.000 0.000 0.343 190 F C 1.403 177.161 175.800 -0.070 0.000 1.104 190 F CA -0.192 57.810 58.000 0.003 0.000 1.161 190 F CB 0.776 39.752 39.000 -0.039 0.000 1.146 190 F HN 0.545 nan 8.300 nan 0.000 0.522 191 D N 1.640 122.106 120.400 0.111 0.000 2.289 191 D HA -0.064 4.576 4.640 -0.000 0.000 0.207 191 D C -0.325 175.626 176.300 -0.583 0.000 0.966 191 D CA 1.380 55.256 54.000 -0.206 0.000 0.868 191 D CB 0.136 40.875 40.800 -0.102 0.000 0.943 191 D HN 0.351 nan 8.370 nan 0.000 0.514 192 Y N -1.132 119.223 120.300 0.090 0.000 2.625 192 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 192 Y C -0.454 175.448 175.900 0.002 0.000 1.123 192 Y CA -1.173 56.967 58.100 0.066 0.000 1.046 192 Y CB 1.802 40.391 38.460 0.216 0.000 1.299 192 Y HN -0.435 nan 8.280 nan 0.000 0.464 193 V N 2.058 122.068 119.914 0.160 0.000 2.638 193 V HA 0.599 4.718 4.120 -0.000 0.000 0.306 193 V C -1.089 175.081 176.094 0.128 0.000 1.052 193 V CA -0.853 61.493 62.300 0.076 0.000 0.885 193 V CB 2.073 33.895 31.823 -0.002 0.000 0.999 193 V HN 0.552 nan 8.190 nan 0.000 0.424 194 V N 5.076 125.058 119.914 0.114 0.000 2.459 194 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 194 V C -0.431 175.637 176.094 -0.043 0.000 1.029 194 V CA -0.532 61.840 62.300 0.121 0.000 0.874 194 V CB 1.904 33.881 31.823 0.257 0.000 0.985 194 V HN 0.633 nan 8.190 nan 0.000 0.438 195 V N 5.202 125.080 119.914 -0.059 0.000 2.932 195 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 195 V C -0.564 175.466 176.094 -0.106 0.000 1.147 195 V CA -0.583 61.614 62.300 -0.171 0.000 0.951 195 V CB 2.030 33.730 31.823 -0.205 0.000 1.031 195 V HN 1.095 nan 8.190 nan 0.000 0.426 196 C N 5.103 124.325 119.300 -0.129 0.000 2.527 196 C HA 0.814 5.274 4.460 -0.000 0.000 0.396 196 C C 0.485 175.442 174.990 -0.055 0.000 1.289 196 C CA 0.193 59.194 59.018 -0.029 0.000 2.047 196 C CB 0.048 27.804 27.740 0.028 0.000 2.568 196 C HN 0.980 nan 8.230 nan 0.000 0.573 197 S N 3.623 119.328 115.700 0.008 0.000 2.557 197 S HA 0.646 5.115 4.470 -0.000 0.000 0.291 197 S C 0.144 174.770 174.600 0.043 0.000 1.116 197 S CA -0.590 57.598 58.200 -0.019 0.000 0.992 197 S CB 1.907 65.086 63.200 -0.036 0.000 1.028 197 S HN 0.726 nan 8.310 nan 0.000 0.484 198 V N 1.872 121.804 119.914 0.030 0.000 3.629 198 V HA 0.022 4.142 4.120 -0.000 0.000 0.194 198 V C 2.246 178.318 176.094 -0.036 0.000 1.343 198 V CA 0.746 63.078 62.300 0.054 0.000 1.292 198 V CB -0.320 31.642 31.823 0.231 0.000 1.287 198 V HN 0.879 nan 8.190 nan 0.000 0.554 199 T N -1.935 112.591 114.554 -0.046 0.000 3.067 199 T HA 0.318 4.667 4.350 -0.000 0.000 0.257 199 T C 1.552 176.205 174.700 -0.079 0.000 1.105 199 T CA 1.758 63.812 62.100 -0.077 0.000 1.104 199 T CB 0.792 69.625 68.868 -0.057 0.000 0.925 199 T HN 1.255 nan 8.240 nan 0.000 0.498 200 G N 1.197 109.947 108.800 -0.085 0.000 2.313 200 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.215 200 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.215 200 G C 1.301 176.142 174.900 -0.100 0.000 1.023 200 G CA 0.700 45.748 45.100 -0.087 0.000 0.626 200 G HN 1.199 nan 8.290 nan 0.000 0.503 201 S N 0.349 115.991 115.700 -0.097 0.000 2.555 201 S HA 0.106 4.576 4.470 -0.000 0.000 0.230 201 S C 1.961 176.470 174.600 -0.151 0.000 0.978 201 S CA 2.099 60.248 58.200 -0.085 0.000 0.934 201 S CB -0.297 62.881 63.200 -0.036 0.000 0.766 201 S HN 0.545 nan 8.310 nan 0.000 0.533 202 T N 2.295 116.668 114.554 -0.302 0.000 2.698 202 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 202 T C 1.889 176.319 174.700 -0.450 0.000 1.044 202 T CA 1.496 63.196 62.100 -0.666 0.000 1.149 202 T CB -0.445 67.912 68.868 -0.852 0.000 0.864 202 T HN 0.632 nan 8.240 nan 0.000 0.419 203 Q N 0.674 120.303 119.800 -0.286 0.000 2.167 203 Q HA -0.030 4.309 4.340 -0.000 0.000 0.202 203 Q C 2.352 178.320 176.000 -0.053 0.000 0.970 203 Q CA 1.278 56.993 55.803 -0.147 0.000 0.855 203 Q CB -0.275 28.403 28.738 -0.100 0.000 0.911 203 Q HN 0.500 nan 8.270 nan 0.000 0.438 204 A N 0.675 123.461 122.820 -0.058 0.000 1.858 204 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 204 A C 2.320 179.910 177.584 0.010 0.000 1.190 204 A CA 1.625 53.652 52.037 -0.018 0.000 0.617 204 A CB -1.528 17.454 19.000 -0.030 0.000 0.827 204 A HN 0.599 nan 8.150 nan 0.000 0.443 205 G N -0.683 108.128 108.800 0.018 0.000 2.469 205 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.219 205 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.219 205 G C 1.671 176.628 174.900 0.095 0.000 1.150 205 G CA 1.370 46.511 45.100 0.067 0.000 0.763 205 G HN 0.466 nan 8.290 nan 0.000 0.561 206 M N -0.257 119.427 119.600 0.139 0.000 2.086 206 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 206 M C 2.744 179.200 176.300 0.259 0.000 1.067 206 M CA 0.939 56.376 55.300 0.229 0.000 1.116 206 M CB -0.357 32.401 32.600 0.263 0.000 1.348 206 M HN 0.119 nan 8.290 nan 0.000 0.407 207 V N -0.074 119.947 119.914 0.178 0.000 2.282 207 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 207 V C 2.297 178.466 176.094 0.125 0.000 1.057 207 V CA 1.812 64.208 62.300 0.160 0.000 1.032 207 V CB -0.579 31.295 31.823 0.086 0.000 0.645 207 V HN 0.290 nan 8.190 nan 0.000 0.447 208 V N 0.583 120.537 119.914 0.066 0.000 2.261 208 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 208 V C 2.636 178.736 176.094 0.010 0.000 1.047 208 V CA 2.239 64.557 62.300 0.030 0.000 1.015 208 V CB -1.439 30.383 31.823 -0.001 0.000 0.642 208 V HN 0.615 nan 8.190 nan 0.000 0.446 209 G N -1.192 107.582 108.800 -0.042 0.000 2.422 209 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 209 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 209 G C 1.455 176.232 174.900 -0.204 0.000 1.146 209 G CA 0.644 45.643 45.100 -0.169 0.000 0.769 209 G HN 0.519 nan 8.290 nan 0.000 0.547 210 F N 0.894 120.893 119.950 0.082 0.000 2.743 210 F HA 0.330 4.857 4.527 -0.000 0.000 0.297 210 F C 2.727 178.558 175.800 0.050 0.000 1.131 210 F CA 0.146 58.191 58.000 0.075 0.000 1.426 210 F CB 0.408 39.466 39.000 0.096 0.000 1.116 210 F HN 0.214 nan 8.300 nan 0.000 0.583 211 A N 0.350 123.278 122.820 0.181 0.000 1.929 211 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 211 A C 2.421 180.059 177.584 0.089 0.000 1.176 211 A CA 1.332 53.439 52.037 0.117 0.000 0.628 211 A CB -1.035 18.013 19.000 0.080 0.000 0.816 211 A HN 0.276 nan 8.150 nan 0.000 0.444 212 A N 0.849 123.709 122.820 0.067 0.000 2.009 212 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 212 A C 1.367 178.985 177.584 0.056 0.000 1.175 212 A CA 2.217 54.279 52.037 0.043 0.000 0.651 212 A CB -0.662 18.343 19.000 0.009 0.000 0.815 212 A HN 0.760 nan 8.150 nan 0.000 0.459 213 D N -4.568 115.888 120.400 0.094 0.000 2.535 213 D HA 0.395 5.035 4.640 -0.000 0.000 0.229 213 D C 0.736 177.091 176.300 0.092 0.000 1.238 213 D CA 0.468 54.522 54.000 0.090 0.000 0.824 213 D CB -0.376 40.490 40.800 0.110 0.000 1.045 213 D HN 0.722 nan 8.370 nan 0.000 0.500 214 G N 1.061 109.917 108.800 0.093 0.000 2.225 214 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 214 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 214 G C 0.706 175.649 174.900 0.072 0.000 1.060 214 G CA 0.076 45.221 45.100 0.074 0.000 0.833 214 G HN 0.425 nan 8.290 nan 0.000 0.498 215 R N -0.731 119.839 120.500 0.117 0.000 2.509 215 R HA 0.474 4.814 4.340 -0.000 0.000 0.297 215 R C 2.567 178.913 176.300 0.077 0.000 0.951 215 R CA 0.557 56.691 56.100 0.055 0.000 1.103 215 R CB 0.121 30.420 30.300 -0.001 0.000 1.283 215 R HN 0.466 nan 8.270 nan 0.000 0.534 216 A N 2.410 125.321 122.820 0.151 0.000 1.940 216 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 216 A C 1.602 179.244 177.584 0.097 0.000 1.190 216 A CA 2.278 54.408 52.037 0.156 0.000 0.647 216 A CB -0.381 18.694 19.000 0.124 0.000 0.821 216 A HN 0.431 nan 8.150 nan 0.000 0.457 217 D N -1.503 118.937 120.400 0.067 0.000 2.319 217 D HA -0.013 4.627 4.640 -0.000 0.000 0.230 217 D C 1.380 177.723 176.300 0.071 0.000 1.094 217 D CA 0.167 54.205 54.000 0.064 0.000 0.856 217 D CB -0.366 40.467 40.800 0.055 0.000 0.915 217 D HN 0.519 nan 8.370 nan 0.000 0.517 218 R N -0.152 120.368 120.500 0.032 0.000 2.362 218 R HA 0.186 4.526 4.340 -0.000 0.000 0.227 218 R C 0.057 176.409 176.300 0.088 0.000 0.905 218 R CA -0.106 56.007 56.100 0.021 0.000 1.067 218 R CB 1.120 31.303 30.300 -0.195 0.000 1.078 218 R HN 0.027 nan 8.270 nan 0.000 0.516 219 V N 2.964 122.912 119.914 0.057 0.000 2.338 219 V HA 0.101 4.221 4.120 -0.000 0.000 0.255 219 V C -0.068 176.088 176.094 0.104 0.000 1.082 219 V CA -0.229 62.111 62.300 0.067 0.000 0.951 219 V CB 0.495 32.371 31.823 0.088 0.000 1.102 219 V HN 0.078 nan 8.190 nan 0.000 0.489 220 I N 5.186 125.843 120.570 0.146 0.000 2.329 220 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 220 I C 1.220 177.387 176.117 0.084 0.000 1.109 220 I CA 0.524 61.901 61.300 0.129 0.000 1.297 220 I CB 0.641 38.742 38.000 0.168 0.000 1.433 220 I HN 0.559 nan 8.210 nan 0.000 0.509 221 G N 5.316 114.150 108.800 0.056 0.000 2.415 221 G HA2 0.499 4.458 3.960 -0.000 0.000 0.269 221 G HA3 0.499 4.458 3.960 -0.000 0.000 0.269 221 G C -0.650 174.285 174.900 0.058 0.000 1.209 221 G CA -0.304 44.815 45.100 0.032 0.000 0.835 221 G HN 0.331 nan 8.290 nan 0.000 0.534 222 V N 2.929 122.881 119.914 0.064 0.000 2.349 222 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 222 V C -0.164 175.994 176.094 0.106 0.000 1.014 222 V CA -0.806 61.564 62.300 0.116 0.000 0.826 222 V CB 1.259 33.151 31.823 0.114 0.000 1.009 222 V HN 0.913 nan 8.190 nan 0.000 0.431 223 D N 4.302 124.762 120.400 0.100 0.000 2.455 223 D HA 0.388 5.028 4.640 -0.000 0.000 0.241 223 D C 0.649 177.016 176.300 0.112 0.000 1.138 223 D CA 0.705 54.754 54.000 0.081 0.000 0.877 223 D CB 1.635 42.462 40.800 0.046 0.000 1.187 223 D HN 0.653 nan 8.370 nan 0.000 0.451 224 A N 2.310 125.208 122.820 0.130 0.000 2.628 224 A HA 0.152 4.472 4.320 -0.000 0.000 0.267 224 A C 1.493 179.198 177.584 0.202 0.000 1.159 224 A CA 0.371 52.502 52.037 0.156 0.000 0.972 224 A CB -0.177 18.943 19.000 0.201 0.000 1.211 224 A HN 0.486 nan 8.150 nan 0.000 0.576 225 S N -0.899 114.885 115.700 0.140 0.000 2.439 225 S HA 0.380 4.850 4.470 -0.000 0.000 0.224 225 S C 1.358 176.013 174.600 0.091 0.000 1.029 225 S CA 1.227 59.488 58.200 0.102 0.000 0.946 225 S CB -0.100 63.087 63.200 -0.021 0.000 0.797 225 S HN 2.046 nan 8.310 nan 0.000 0.504 226 A N 0.538 123.393 122.820 0.058 0.000 2.969 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.252 226 A C 0.352 177.938 177.584 0.003 0.000 1.377 226 A CA 1.100 53.156 52.037 0.032 0.000 0.859 226 A CB -2.322 16.709 19.000 0.052 0.000 1.077 226 A HN 0.600 nan 8.150 nan 0.000 0.671 227 K N -1.383 119.008 120.400 -0.014 0.000 3.429 227 K HA 0.204 4.524 4.320 -0.000 0.000 0.166 227 K C -2.040 174.537 176.600 -0.038 0.000 1.079 227 K CA -0.570 55.695 56.287 -0.037 0.000 0.750 227 K CB 1.530 33.993 32.500 -0.062 0.000 0.883 227 K HN 0.262 nan 8.250 nan 0.000 0.549 228 P HA -0.289 nan 4.420 nan 0.000 0.216 228 P C 1.225 178.506 177.300 -0.031 0.000 1.150 228 P CA 1.590 64.675 63.100 -0.025 0.000 0.843 228 P CB 0.392 32.078 31.700 -0.024 0.000 0.787 229 A N 0.220 123.020 122.820 -0.034 0.000 1.877 229 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 229 A C 2.552 180.112 177.584 -0.040 0.000 1.186 229 A CA 1.948 53.964 52.037 -0.034 0.000 0.620 229 A CB -1.618 17.362 19.000 -0.034 0.000 0.822 229 A HN 0.230 nan 8.150 nan 0.000 0.443 230 Q N -1.037 118.733 119.800 -0.050 0.000 2.084 230 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 230 Q C 2.053 178.014 176.000 -0.064 0.000 0.978 230 Q CA 2.052 57.818 55.803 -0.062 0.000 0.844 230 Q CB -0.220 28.470 28.738 -0.081 0.000 0.898 230 Q HN 0.618 nan 8.270 nan 0.000 0.426 231 T N 0.432 114.950 114.554 -0.060 0.000 2.777 231 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 231 T C 1.668 176.343 174.700 -0.042 0.000 1.040 231 T CA 1.263 63.330 62.100 -0.055 0.000 1.141 231 T CB -0.214 68.629 68.868 -0.042 0.000 0.868 231 T HN 0.314 nan 8.240 nan 0.000 0.444 232 R N 0.938 121.418 120.500 -0.033 0.000 2.096 232 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 232 R C 2.354 178.638 176.300 -0.027 0.000 1.127 232 R CA 1.682 57.767 56.100 -0.025 0.000 0.968 232 R CB -0.140 30.148 30.300 -0.020 0.000 0.861 232 R HN 0.234 nan 8.270 nan 0.000 0.440 233 E N 0.610 120.791 120.200 -0.033 0.000 2.106 233 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 233 E C 1.881 178.460 176.600 -0.036 0.000 0.984 233 E CA 1.486 57.867 56.400 -0.032 0.000 0.806 233 E CB 0.006 29.684 29.700 -0.036 0.000 0.750 233 E HN 0.414 nan 8.360 nan 0.000 0.458 234 Q N -0.323 119.450 119.800 -0.045 0.000 2.119 234 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 234 Q C 2.300 178.275 176.000 -0.042 0.000 0.972 234 Q CA 1.432 57.205 55.803 -0.049 0.000 0.847 234 Q CB -0.084 28.615 28.738 -0.065 0.000 0.903 234 Q HN 0.406 nan 8.270 nan 0.000 0.433 235 I N 0.127 120.673 120.570 -0.040 0.000 2.286 235 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 235 I C 2.168 178.271 176.117 -0.023 0.000 1.115 235 I CA 1.071 62.350 61.300 -0.035 0.000 1.392 235 I CB -0.366 37.616 38.000 -0.031 0.000 1.065 235 I HN 0.186 nan 8.210 nan 0.000 0.418 236 T N 0.369 114.911 114.554 -0.019 0.000 2.643 236 T HA -0.228 4.122 4.350 -0.000 0.000 0.264 236 T C 2.014 176.706 174.700 -0.014 0.000 1.045 236 T CA 1.524 63.617 62.100 -0.012 0.000 1.155 236 T CB -0.338 68.523 68.868 -0.012 0.000 0.863 236 T HN 0.297 nan 8.240 nan 0.000 0.420 237 R N 0.616 121.104 120.500 -0.020 0.000 2.117 237 R HA -0.047 4.293 4.340 -0.000 0.000 0.243 237 R C 2.317 178.605 176.300 -0.021 0.000 1.143 237 R CA 1.446 57.534 56.100 -0.021 0.000 0.968 237 R CB -0.411 29.873 30.300 -0.027 0.000 0.863 237 R HN 0.424 nan 8.270 nan 0.000 0.444 238 I N 0.173 120.729 120.570 -0.024 0.000 2.406 238 I HA -0.097 4.073 4.170 -0.000 0.000 0.249 238 I C 2.465 178.570 176.117 -0.021 0.000 1.122 238 I CA 0.846 62.131 61.300 -0.024 0.000 1.431 238 I CB -0.305 37.677 38.000 -0.029 0.000 1.087 238 I HN 0.277 nan 8.210 nan 0.000 0.424 239 A N 1.026 123.836 122.820 -0.016 0.000 1.930 239 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 239 A C 2.375 179.956 177.584 -0.006 0.000 1.175 239 A CA 1.332 53.364 52.037 -0.008 0.000 0.627 239 A CB -0.449 18.552 19.000 0.002 0.000 0.815 239 A HN 0.292 nan 8.150 nan 0.000 0.443 240 R N -0.512 119.985 120.500 -0.005 0.000 2.066 240 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 240 R C 2.396 178.694 176.300 -0.004 0.000 1.131 240 R CA 1.629 57.728 56.100 -0.002 0.000 0.955 240 R CB -0.345 29.954 30.300 -0.002 0.000 0.851 240 R HN 0.674 nan 8.270 nan 0.000 0.432 241 Q N -0.520 119.274 119.800 -0.010 0.000 2.291 241 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 241 Q C 1.496 177.486 176.000 -0.018 0.000 0.976 241 Q CA 1.574 57.370 55.803 -0.012 0.000 0.875 241 Q CB 0.089 28.816 28.738 -0.018 0.000 0.927 241 Q HN 0.332 nan 8.270 nan 0.000 0.450 242 T N 0.291 114.829 114.554 -0.026 0.000 2.983 242 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 242 T C 1.948 176.632 174.700 -0.027 0.000 1.037 242 T CA 0.708 62.781 62.100 -0.046 0.000 1.142 242 T CB -0.110 68.723 68.868 -0.057 0.000 0.876 242 T HN 0.328 nan 8.240 nan 0.000 0.455 243 A N 1.462 124.277 122.820 -0.009 0.000 2.024 243 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 243 A C 2.142 179.737 177.584 0.017 0.000 1.164 243 A CA 1.601 53.641 52.037 0.005 0.000 0.643 243 A CB -0.462 18.545 19.000 0.012 0.000 0.806 243 A HN 0.551 nan 8.150 nan 0.000 0.451 244 E N -0.548 119.663 120.200 0.017 0.000 2.122 244 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 244 E C 1.997 178.629 176.600 0.053 0.000 0.977 244 E CA 0.918 57.337 56.400 0.030 0.000 0.820 244 E CB -0.060 29.654 29.700 0.023 0.000 0.770 244 E HN 0.619 nan 8.360 nan 0.000 0.462 245 K N 0.517 120.946 120.400 0.049 0.000 2.217 245 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 245 K C 1.731 178.456 176.600 0.209 0.000 1.051 245 K CA 1.190 57.542 56.287 0.107 0.000 0.952 245 K CB 0.282 32.790 32.500 0.013 0.000 0.736 245 K HN 0.137 nan 8.250 nan 0.000 0.453 246 V N -2.596 117.394 119.914 0.127 0.000 3.444 246 V HA 0.363 4.483 4.120 -0.000 0.000 0.308 246 V C 0.471 176.634 176.094 0.114 0.000 1.371 246 V CA 0.106 62.516 62.300 0.183 0.000 1.141 246 V CB -0.313 31.561 31.823 0.085 0.000 1.037 246 V HN 0.276 nan 8.190 nan 0.000 0.433 247 G N 1.305 110.159 108.800 0.090 0.000 2.359 247 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.298 247 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.298 247 G C -0.151 174.774 174.900 0.042 0.000 1.030 247 G CA 0.625 45.760 45.100 0.059 0.000 1.149 247 G HN 0.687 nan 8.290 nan 0.000 0.512 248 L N -0.516 120.728 121.223 0.035 0.000 2.452 248 L HA 0.279 4.618 4.340 -0.000 0.000 0.267 248 L C 1.195 178.080 176.870 0.025 0.000 1.188 248 L CA 0.126 54.982 54.840 0.027 0.000 0.821 248 L CB 0.438 42.511 42.059 0.023 0.000 1.102 248 L HN 0.476 nan 8.230 nan 0.000 0.470 249 E N 3.871 124.085 120.200 0.023 0.000 2.335 249 E HA 0.183 4.533 4.350 -0.000 0.000 0.191 249 E C -0.439 176.173 176.600 0.020 0.000 1.077 249 E CA -0.052 56.360 56.400 0.021 0.000 1.010 249 E CB 0.439 30.151 29.700 0.019 0.000 1.141 249 E HN 0.372 nan 8.360 nan 0.000 0.452 250 R N 1.344 121.857 120.500 0.022 0.000 2.739 250 R HA 0.128 4.468 4.340 -0.000 0.000 0.271 250 R C -1.418 174.894 176.300 0.020 0.000 1.010 250 R CA -0.691 55.422 56.100 0.021 0.000 0.897 250 R CB 1.683 31.998 30.300 0.025 0.000 1.236 250 R HN 0.162 nan 8.270 nan 0.000 0.466 251 D N 2.270 122.681 120.400 0.018 0.000 2.175 251 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 251 D C 0.137 176.447 176.300 0.018 0.000 1.047 251 D CA -0.462 53.548 54.000 0.016 0.000 0.883 251 D CB 1.357 42.165 40.800 0.013 0.000 1.180 251 D HN 0.172 nan 8.370 nan 0.000 0.438 252 I N 1.894 122.474 120.570 0.017 0.000 2.452 252 I HA 0.065 4.234 4.170 -0.000 0.000 0.287 252 I C 0.804 176.931 176.117 0.016 0.000 1.079 252 I CA -0.083 61.229 61.300 0.019 0.000 1.387 252 I CB 0.213 38.223 38.000 0.018 0.000 1.404 252 I HN 0.374 nan 8.210 nan 0.000 0.522 253 M N 6.228 125.839 119.600 0.019 0.000 2.314 253 M HA 0.316 4.796 4.480 -0.000 0.000 0.342 253 M C 1.425 177.734 176.300 0.016 0.000 1.171 253 M CA -0.399 54.910 55.300 0.016 0.000 1.098 253 M CB 1.140 33.750 32.600 0.018 0.000 1.559 253 M HN 0.406 nan 8.290 nan 0.000 0.459 254 R N 1.152 121.658 120.500 0.011 0.000 2.211 254 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 254 R C 1.732 178.040 176.300 0.013 0.000 1.144 254 R CA 1.556 57.661 56.100 0.008 0.000 0.992 254 R CB -0.405 29.897 30.300 0.003 0.000 0.869 254 R HN 0.829 nan 8.270 nan 0.000 0.462 255 A N 0.719 123.548 122.820 0.016 0.000 2.206 255 A HA -0.080 4.240 4.320 -0.000 0.000 0.211 255 A C 1.070 178.671 177.584 0.028 0.000 1.158 255 A CA 0.902 52.952 52.037 0.020 0.000 0.761 255 A CB 0.057 19.068 19.000 0.019 0.000 0.801 255 A HN 0.129 nan 8.150 nan 0.000 0.473 256 D N -0.549 119.869 120.400 0.030 0.000 2.323 256 D HA 0.065 4.704 4.640 -0.000 0.000 0.209 256 D C -0.004 176.322 176.300 0.044 0.000 0.973 256 D CA 0.583 54.608 54.000 0.042 0.000 0.874 256 D CB 0.361 41.187 40.800 0.044 0.000 0.930 256 D HN 0.164 nan 8.370 nan 0.000 0.521 257 V N 2.300 122.233 119.914 0.032 0.000 2.318 257 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 257 V C 0.195 176.305 176.094 0.027 0.000 1.030 257 V CA -0.519 61.797 62.300 0.027 0.000 0.844 257 V CB 1.680 33.511 31.823 0.014 0.000 1.015 257 V HN -0.235 nan 8.190 nan 0.000 0.460 258 V N 6.839 126.775 119.914 0.036 0.000 2.370 258 V HA 0.531 4.651 4.120 -0.000 0.000 0.279 258 V C -0.351 175.763 176.094 0.034 0.000 1.029 258 V CA -0.516 61.807 62.300 0.038 0.000 0.870 258 V CB 1.577 33.435 31.823 0.059 0.000 0.984 258 V HN 0.648 nan 8.190 nan 0.000 0.451 259 L N 4.513 125.751 121.223 0.025 0.000 2.504 259 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 259 L C -0.613 176.273 176.870 0.026 0.000 0.975 259 L CA -0.029 54.827 54.840 0.026 0.000 0.864 259 L CB 1.603 43.669 42.059 0.012 0.000 1.212 259 L HN 0.629 nan 8.230 nan 0.000 0.416 260 D N 2.943 123.376 120.400 0.054 0.000 2.351 260 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 260 D C 0.311 176.630 176.300 0.033 0.000 1.137 260 D CA 0.178 54.212 54.000 0.057 0.000 0.879 260 D CB 1.313 42.214 40.800 0.169 0.000 1.181 260 D HN 0.717 nan 8.370 nan 0.000 0.448 261 E N 2.423 122.590 120.200 -0.055 0.000 2.489 261 E HA 0.065 4.415 4.350 -0.000 0.000 0.204 261 E C 1.416 177.896 176.600 -0.201 0.000 1.006 261 E CA -0.177 56.174 56.400 -0.082 0.000 0.936 261 E CB 0.591 30.247 29.700 -0.075 0.000 1.002 261 E HN 0.337 nan 8.360 nan 0.000 0.488 262 R N 0.174 120.422 120.500 -0.420 0.000 2.293 262 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 262 R C 0.603 176.282 176.300 -1.036 0.000 1.091 262 R CA 0.997 56.607 56.100 -0.818 0.000 1.004 262 R CB -0.016 29.548 30.300 -1.227 0.000 0.865 262 R HN 0.162 nan 8.270 nan 0.000 0.469 263 F N -1.819 118.066 119.950 -0.107 0.000 2.683 263 F HA 0.358 4.885 4.527 -0.000 0.000 0.306 263 F C 1.509 177.295 175.800 -0.024 0.000 1.102 263 F CA -0.384 57.544 58.000 -0.121 0.000 1.244 263 F CB 0.549 39.419 39.000 -0.216 0.000 1.029 263 F HN -0.104 nan 8.300 nan 0.000 0.545 264 A N 0.487 123.348 122.820 0.069 0.000 2.178 264 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 264 A C 1.736 179.346 177.584 0.044 0.000 1.157 264 A CA 0.477 52.556 52.037 0.070 0.000 0.780 264 A CB -0.930 18.101 19.000 0.052 0.000 0.828 264 A HN 0.281 nan 8.150 nan 0.000 0.476 265 G N 0.334 109.150 108.800 0.027 0.000 2.562 265 G HA2 0.289 4.249 3.960 -0.000 0.000 0.233 265 G HA3 0.289 4.249 3.960 -0.000 0.000 0.233 265 G C -1.073 173.840 174.900 0.021 0.000 1.266 265 G CA -0.118 44.993 45.100 0.018 0.000 0.852 265 G HN 0.232 nan 8.290 nan 0.000 0.581 266 P HA 0.126 nan 4.420 nan 0.000 0.245 266 P C 0.170 177.479 177.300 0.016 0.000 1.199 266 P CA 0.662 63.768 63.100 0.010 0.000 0.807 266 P CB 0.947 32.653 31.700 0.011 0.000 1.002 267 E N -2.021 118.189 120.200 0.017 0.000 2.437 267 E HA 0.218 4.568 4.350 -0.000 0.000 0.280 267 E C -1.448 175.177 176.600 0.042 0.000 1.044 267 E CA -0.957 55.469 56.400 0.043 0.000 0.826 267 E CB 0.948 30.678 29.700 0.050 0.000 1.358 267 E HN -0.152 nan 8.360 nan 0.000 0.459 268 Y N 0.612 120.907 120.300 -0.009 0.000 2.526 268 Y HA 0.316 4.866 4.550 -0.000 0.000 0.330 268 Y C 1.129 177.025 175.900 -0.007 0.000 1.156 268 Y CA 1.736 59.824 58.100 -0.021 0.000 1.419 268 Y CB 0.575 39.036 38.460 0.002 0.000 1.250 268 Y HN 0.711 nan 8.280 nan 0.000 0.540 269 G N 4.580 112.807 108.800 -0.955 0.000 2.176 269 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 269 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 269 G C -0.574 174.125 174.900 -0.336 0.000 0.979 269 G CA 0.173 44.853 45.100 -0.701 0.000 0.641 269 G HN 0.703 nan 8.290 nan 0.000 0.530 270 L N 1.817 122.886 121.223 -0.256 0.000 2.385 270 L HA 0.538 4.877 4.340 -0.000 0.000 0.273 270 L C -2.186 174.591 176.870 -0.155 0.000 0.990 270 L CA -2.299 52.444 54.840 -0.162 0.000 0.821 270 L CB 2.764 44.792 42.059 -0.051 0.000 1.279 270 L HN -0.058 nan 8.230 nan 0.000 0.412 271 P HA 0.229 nan 4.420 nan 0.000 0.282 271 P C -1.576 175.693 177.300 -0.052 0.000 1.259 271 P CA -0.582 62.446 63.100 -0.119 0.000 0.826 271 P CB 1.446 33.049 31.700 -0.162 0.000 1.064 272 N N 0.686 119.379 118.700 -0.012 0.000 2.563 272 N HA 0.152 4.892 4.740 -0.000 0.000 0.288 272 N C 0.611 176.107 175.510 -0.023 0.000 1.246 272 N CA -0.575 52.479 53.050 0.006 0.000 0.946 272 N CB 0.946 39.467 38.487 0.056 0.000 1.213 272 N HN 0.259 nan 8.380 nan 0.000 0.578 273 E N 0.248 120.435 120.200 -0.022 0.000 2.160 273 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 273 E C 1.759 178.297 176.600 -0.104 0.000 0.991 273 E CA 1.290 57.658 56.400 -0.053 0.000 0.810 273 E CB -0.759 28.922 29.700 -0.031 0.000 0.742 273 E HN 0.861 nan 8.360 nan 0.000 0.466 274 G N 0.508 109.235 108.800 -0.122 0.000 2.402 274 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 274 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 274 G C 1.672 176.197 174.900 -0.625 0.000 1.162 274 G CA 1.324 46.144 45.100 -0.467 0.000 0.777 274 G HN 0.246 nan 8.290 nan 0.000 0.539 275 T N 1.896 116.316 114.554 -0.225 0.000 2.652 275 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 275 T C 2.413 177.057 174.700 -0.094 0.000 1.039 275 T CA 1.164 63.212 62.100 -0.088 0.000 1.153 275 T CB -0.323 68.544 68.868 -0.002 0.000 0.863 275 T HN 0.163 nan 8.240 nan 0.000 0.428 276 L N 0.666 121.841 121.223 -0.079 0.000 2.012 276 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 276 L C 2.804 179.661 176.870 -0.022 0.000 1.073 276 L CA 1.637 56.466 54.840 -0.018 0.000 0.748 276 L CB -0.726 41.279 42.059 -0.090 0.000 0.891 276 L HN 0.333 nan 8.230 nan 0.000 0.431 277 E N 0.234 120.377 120.200 -0.095 0.000 2.085 277 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 277 E C 2.301 178.842 176.600 -0.099 0.000 0.994 277 E CA 1.292 57.638 56.400 -0.091 0.000 0.801 277 E CB -0.199 29.431 29.700 -0.117 0.000 0.743 277 E HN 0.509 nan 8.360 nan 0.000 0.453 278 A N 0.958 123.686 122.820 -0.154 0.000 1.902 278 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 278 A C 2.169 179.702 177.584 -0.084 0.000 1.181 278 A CA 1.025 52.988 52.037 -0.123 0.000 0.623 278 A CB -0.532 18.394 19.000 -0.123 0.000 0.818 278 A HN 0.152 nan 8.150 nan 0.000 0.443 279 I N -0.986 119.557 120.570 -0.046 0.000 2.226 279 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 279 I C 2.816 178.914 176.117 -0.032 0.000 1.100 279 I CA 1.444 62.728 61.300 -0.026 0.000 1.374 279 I CB -0.272 37.750 38.000 0.036 0.000 1.057 279 I HN 0.302 nan 8.210 nan 0.000 0.413 280 R N 0.233 120.729 120.500 -0.007 0.000 2.075 280 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 280 R C 2.356 178.618 176.300 -0.064 0.000 1.126 280 R CA 1.049 57.139 56.100 -0.016 0.000 0.963 280 R CB -0.325 29.983 30.300 0.015 0.000 0.858 280 R HN 0.335 nan 8.270 nan 0.000 0.435 281 L N 0.228 121.397 121.223 -0.089 0.000 1.994 281 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 281 L C 2.563 179.340 176.870 -0.154 0.000 1.071 281 L CA 1.588 56.339 54.840 -0.149 0.000 0.745 281 L CB -0.437 41.529 42.059 -0.155 0.000 0.892 281 L HN 0.431 nan 8.230 nan 0.000 0.431 282 C N -0.113 119.110 119.300 -0.128 0.000 2.413 282 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 282 C C 3.044 177.982 174.990 -0.087 0.000 1.248 282 C CA 1.029 59.975 59.018 -0.119 0.000 1.742 282 C CB -0.953 26.711 27.740 -0.127 0.000 2.017 282 C HN 0.657 nan 8.230 nan 0.000 0.481 283 A N 0.168 122.944 122.820 -0.074 0.000 1.898 283 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 283 A C 2.260 179.807 177.584 -0.060 0.000 1.181 283 A CA 1.519 53.521 52.037 -0.058 0.000 0.620 283 A CB -0.561 18.401 19.000 -0.063 0.000 0.819 283 A HN 0.756 nan 8.150 nan 0.000 0.442 284 R N -0.706 119.749 120.500 -0.074 0.000 2.275 284 R HA -0.007 4.332 4.340 -0.000 0.000 0.199 284 R C 1.941 178.191 176.300 -0.083 0.000 0.989 284 R CA 1.401 57.458 56.100 -0.072 0.000 1.016 284 R CB -0.151 30.106 30.300 -0.071 0.000 0.918 284 R HN 0.740 nan 8.270 nan 0.000 0.473 285 T N -2.619 111.872 114.554 -0.106 0.000 3.034 285 T HA 0.143 4.493 4.350 -0.000 0.000 0.248 285 T C 1.469 176.131 174.700 -0.063 0.000 1.040 285 T CA 0.124 62.164 62.100 -0.100 0.000 1.107 285 T CB 0.413 69.190 68.868 -0.152 0.000 0.932 285 T HN -0.048 nan 8.240 nan 0.000 0.474 286 E N 0.739 120.904 120.200 -0.058 0.000 2.485 286 E HA 0.289 4.638 4.350 -0.000 0.000 0.213 286 E C 1.526 178.113 176.600 -0.023 0.000 0.923 286 E CA 0.624 57.002 56.400 -0.036 0.000 1.054 286 E CB 0.713 30.392 29.700 -0.034 0.000 1.077 286 E HN 0.624 nan 8.360 nan 0.000 0.509 287 G N 2.442 111.225 108.800 -0.028 0.000 2.148 287 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 287 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 287 G C 0.226 175.118 174.900 -0.013 0.000 0.981 287 G CA 0.784 45.871 45.100 -0.022 0.000 0.670 287 G HN 0.273 nan 8.290 nan 0.000 0.528 288 M N 1.038 120.636 119.600 -0.004 0.000 2.149 288 M HA 0.694 5.174 4.480 -0.000 0.000 0.342 288 M C 0.058 176.384 176.300 0.044 0.000 1.068 288 M CA -0.791 54.526 55.300 0.028 0.000 0.991 288 M CB 0.629 33.268 32.600 0.066 0.000 1.596 288 M HN 0.101 nan 8.290 nan 0.000 0.439 289 L N 4.305 125.558 121.223 0.051 0.000 2.375 289 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 289 L C 0.291 177.260 176.870 0.165 0.000 1.107 289 L CA -0.425 54.439 54.840 0.040 0.000 0.806 289 L CB 1.595 43.638 42.059 -0.027 0.000 1.146 289 L HN 0.764 nan 8.230 nan 0.000 0.447 290 T N -2.680 111.907 114.554 0.054 0.000 2.883 290 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 290 T C -1.067 173.623 174.700 -0.017 0.000 1.117 290 T CA -1.057 61.068 62.100 0.043 0.000 1.006 290 T CB 2.201 71.057 68.868 -0.020 0.000 1.191 290 T HN 0.628 nan 8.240 nan 0.000 0.508 291 D N 0.160 120.558 120.400 -0.002 0.000 2.385 291 D HA 0.341 4.981 4.640 -0.000 0.000 0.254 291 D C -2.056 174.195 176.300 -0.081 0.000 1.053 291 D CA -2.038 51.937 54.000 -0.041 0.000 0.992 291 D CB 1.866 42.671 40.800 0.008 0.000 1.145 291 D HN 0.335 nan 8.370 nan 0.000 0.523 292 P HA 0.001 nan 4.420 nan 0.000 0.245 292 P C 1.243 178.318 177.300 -0.376 0.000 1.206 292 P CA 0.118 63.051 63.100 -0.279 0.000 0.781 292 P CB 0.550 31.986 31.700 -0.440 0.000 0.994 293 V N -1.769 117.906 119.914 -0.399 0.000 2.492 293 V HA -0.062 4.058 4.120 -0.000 0.000 0.241 293 V C 1.991 177.770 176.094 -0.525 0.000 1.041 293 V CA 1.543 63.507 62.300 -0.561 0.000 1.057 293 V CB -0.818 30.583 31.823 -0.702 0.000 0.711 293 V HN -0.014 nan 8.190 nan 0.000 0.468 294 Y N -0.440 119.838 120.300 -0.036 0.000 2.763 294 Y HA 0.195 4.745 4.550 -0.000 0.000 0.230 294 Y C 2.550 178.448 175.900 -0.002 0.000 1.030 294 Y CA -0.083 58.022 58.100 0.009 0.000 1.462 294 Y CB -0.293 38.182 38.460 0.024 0.000 1.299 294 Y HN -0.070 nan 8.280 nan 0.000 0.491 295 E N 0.641 120.945 120.200 0.174 0.000 2.160 295 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 295 E C 2.260 178.907 176.600 0.079 0.000 0.991 295 E CA 1.161 57.605 56.400 0.073 0.000 0.810 295 E CB -0.863 28.766 29.700 -0.118 0.000 0.742 295 E HN 0.636 nan 8.360 nan 0.000 0.466 296 G N 1.595 110.417 108.800 0.037 0.000 2.432 296 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 296 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 296 G C 1.600 176.537 174.900 0.061 0.000 1.135 296 G CA 0.673 45.784 45.100 0.018 0.000 0.767 296 G HN 0.248 nan 8.290 nan 0.000 0.550 297 K N 0.836 121.287 120.400 0.085 0.000 2.062 297 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 297 K C 2.984 179.639 176.600 0.093 0.000 1.051 297 K CA 1.381 57.749 56.287 0.135 0.000 0.941 297 K CB -0.123 32.451 32.500 0.125 0.000 0.719 297 K HN 0.448 nan 8.250 nan 0.000 0.440 298 S N 0.983 116.749 115.700 0.110 0.000 2.406 298 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 298 S C 2.024 176.694 174.600 0.116 0.000 1.020 298 S CA 0.895 59.168 58.200 0.122 0.000 0.965 298 S CB -0.140 63.171 63.200 0.184 0.000 0.798 298 S HN 0.144 nan 8.310 nan 0.000 0.488 299 M N 2.038 121.682 119.600 0.074 0.000 2.156 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 299 M C 1.966 178.193 176.300 -0.122 0.000 1.067 299 M CA 1.845 57.041 55.300 -0.173 0.000 1.131 299 M CB -1.029 31.422 32.600 -0.249 0.000 1.368 299 M HN 0.593 nan 8.290 nan 0.000 0.416 300 H N -1.068 117.883 119.070 -0.198 0.000 2.352 300 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 300 H C 1.834 176.821 175.328 -0.568 0.000 1.097 300 H CA 1.270 57.174 56.048 -0.240 0.000 1.311 300 H CB -0.236 29.462 29.762 -0.106 0.000 1.377 300 H HN 0.518 nan 8.280 nan 0.000 0.504 301 G N 0.797 109.070 108.800 -0.879 0.000 2.421 301 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.216 301 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.216 301 G C 1.823 176.350 174.900 -0.622 0.000 1.171 301 G CA 0.775 44.914 45.100 -1.603 0.000 0.775 301 G HN 0.476 nan 8.290 nan 0.000 0.543 302 M N -0.032 119.425 119.600 -0.238 0.000 2.108 302 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 302 M C 2.435 178.739 176.300 0.007 0.000 1.066 302 M CA 1.459 56.759 55.300 0.000 0.000 1.107 302 M CB -0.220 32.397 32.600 0.028 0.000 1.356 302 M HN 0.250 nan 8.290 nan 0.000 0.406 303 I N -0.003 120.524 120.570 -0.072 0.000 2.202 303 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 303 I C 2.331 178.458 176.117 0.017 0.000 1.091 303 I CA 1.324 62.616 61.300 -0.015 0.000 1.368 303 I CB -0.450 37.542 38.000 -0.013 0.000 1.058 303 I HN 0.319 nan 8.210 nan 0.000 0.410 304 E N 0.868 121.050 120.200 -0.030 0.000 2.110 304 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 304 E C 2.197 178.815 176.600 0.032 0.000 0.988 304 E CA 1.542 57.964 56.400 0.037 0.000 0.804 304 E CB -0.131 29.613 29.700 0.074 0.000 0.745 304 E HN 0.339 nan 8.360 nan 0.000 0.458 305 M N -0.962 118.625 119.600 -0.022 0.000 2.086 305 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 305 M C 2.138 178.457 176.300 0.032 0.000 1.067 305 M CA 1.181 56.435 55.300 -0.076 0.000 1.116 305 M CB -0.183 32.272 32.600 -0.243 0.000 1.348 305 M HN 0.022 nan 8.290 nan 0.000 0.407 306 V N 0.037 120.070 119.914 0.200 0.000 2.343 306 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 306 V C 2.349 178.496 176.094 0.088 0.000 1.051 306 V CA 1.838 64.263 62.300 0.208 0.000 1.036 306 V CB -0.840 31.067 31.823 0.139 0.000 0.654 306 V HN 0.460 nan 8.190 nan 0.000 0.451 307 R N 0.426 120.964 120.500 0.063 0.000 2.115 307 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 307 R C 1.791 178.109 176.300 0.031 0.000 1.111 307 R CA 1.411 57.537 56.100 0.044 0.000 0.976 307 R CB -0.122 30.209 30.300 0.052 0.000 0.870 307 R HN 0.528 nan 8.270 nan 0.000 0.445 308 N N -0.393 118.322 118.700 0.026 0.000 2.398 308 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 308 N C 0.751 176.256 175.510 -0.008 0.000 1.122 308 N CA 1.042 54.096 53.050 0.007 0.000 0.866 308 N CB 0.909 39.397 38.487 0.002 0.000 0.970 308 N HN 0.452 nan 8.380 nan 0.000 0.462 309 G N 1.321 110.122 108.800 0.003 0.000 2.155 309 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.257 309 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.257 309 G C 0.716 175.596 174.900 -0.033 0.000 0.983 309 G CA 0.426 45.529 45.100 0.005 0.000 0.676 309 G HN 0.431 nan 8.290 nan 0.000 0.528 310 E N -1.198 118.936 120.200 -0.109 0.000 2.401 310 E HA 0.072 4.422 4.350 -0.000 0.000 0.199 310 E C 0.122 176.500 176.600 -0.371 0.000 1.023 310 E CA 0.309 56.563 56.400 -0.243 0.000 0.859 310 E CB 0.031 29.530 29.700 -0.335 0.000 0.780 310 E HN 0.539 nan 8.360 nan 0.000 0.523 311 F N 1.481 121.356 119.950 -0.125 0.000 2.427 311 F HA 0.256 4.783 4.527 -0.000 0.000 0.346 311 F C -1.875 173.883 175.800 -0.070 0.000 1.120 311 F CA -3.260 54.628 58.000 -0.187 0.000 1.033 311 F CB 0.956 39.831 39.000 -0.208 0.000 1.126 311 F HN -0.177 nan 8.300 nan 0.000 0.462 312 P HA -0.003 nan 4.420 nan 0.000 0.268 312 P C -0.305 177.073 177.300 0.129 0.000 1.205 312 P CA -0.229 62.955 63.100 0.140 0.000 0.771 312 P CB 0.771 32.570 31.700 0.165 0.000 0.858 313 E N 0.888 121.134 120.200 0.078 0.000 2.481 313 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 313 E C 1.292 177.928 176.600 0.060 0.000 0.992 313 E CA 1.256 57.682 56.400 0.045 0.000 0.938 313 E CB -0.360 29.358 29.700 0.031 0.000 0.933 313 E HN 0.795 nan 8.360 nan 0.000 0.453 314 G N 2.659 111.475 108.800 0.027 0.000 2.199 314 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 314 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 314 G C 0.226 175.217 174.900 0.152 0.000 0.982 314 G CA 0.275 45.437 45.100 0.102 0.000 0.632 314 G HN 0.558 nan 8.290 nan 0.000 0.529 315 S N 0.901 116.677 115.700 0.126 0.000 2.560 315 S HA 0.450 4.920 4.470 -0.000 0.000 0.284 315 S C 0.653 175.368 174.600 0.192 0.000 1.327 315 S CA 0.041 58.359 58.200 0.196 0.000 1.055 315 S CB 0.697 64.050 63.200 0.255 0.000 0.868 315 S HN 0.496 nan 8.310 nan 0.000 0.506 316 R N 1.873 122.527 120.500 0.257 0.000 2.288 316 R HA 0.454 4.794 4.340 -0.000 0.000 0.326 316 R C -1.262 175.262 176.300 0.374 0.000 0.959 316 R CA -0.510 55.802 56.100 0.353 0.000 0.834 316 R CB 1.066 31.504 30.300 0.231 0.000 1.157 316 R HN 0.322 nan 8.270 nan 0.000 0.470 317 V N 4.528 124.604 119.914 0.271 0.000 2.483 317 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 317 V C -0.435 175.750 176.094 0.151 0.000 1.035 317 V CA -0.928 61.436 62.300 0.108 0.000 0.896 317 V CB 1.785 33.406 31.823 -0.336 0.000 0.986 317 V HN 0.502 nan 8.190 nan 0.000 0.447 318 L N 5.549 126.765 121.223 -0.011 0.000 2.277 318 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 318 L C -0.820 176.080 176.870 0.050 0.000 1.028 318 L CA -0.339 54.391 54.840 -0.183 0.000 0.835 318 L CB 0.725 42.387 42.059 -0.661 0.000 1.215 318 L HN 0.658 nan 8.230 nan 0.000 0.425 319 Y N 4.793 125.102 120.300 0.015 0.000 2.359 319 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 319 Y C 0.138 176.098 175.900 0.099 0.000 1.058 319 Y CA -0.508 57.622 58.100 0.049 0.000 1.244 319 Y CB 0.981 39.468 38.460 0.044 0.000 1.187 319 Y HN 0.729 nan 8.280 nan 0.000 0.510 320 A N 6.292 128.866 122.820 -0.410 0.000 2.279 320 A HA 0.202 4.522 4.320 -0.000 0.000 0.306 320 A C -1.114 176.163 177.584 -0.513 0.000 1.300 320 A CA -0.531 51.363 52.037 -0.237 0.000 0.925 320 A CB -0.576 18.319 19.000 -0.176 0.000 1.152 320 A HN 0.967 nan 8.150 nan 0.000 0.544 321 H N 3.402 122.327 119.070 -0.240 0.000 2.846 321 H HA 0.383 4.939 4.556 -0.000 0.000 0.278 321 H C 0.487 175.800 175.328 -0.025 0.000 1.117 321 H CA -0.517 55.471 56.048 -0.102 0.000 1.406 321 H CB 0.405 30.259 29.762 0.153 0.000 1.445 321 H HN 0.640 nan 8.280 nan 0.000 0.469 322 L N 4.427 125.694 121.223 0.074 0.000 2.599 322 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 322 L C 1.471 178.434 176.870 0.155 0.000 1.141 322 L CA 0.491 55.376 54.840 0.075 0.000 0.877 322 L CB -0.434 41.555 42.059 -0.117 0.000 1.009 322 L HN 0.983 nan 8.230 nan 0.000 0.447 323 G N -0.505 108.514 108.800 0.365 0.000 2.408 323 G HA2 0.090 4.049 3.960 -0.000 0.000 0.204 323 G HA3 0.090 4.049 3.960 -0.000 0.000 0.204 323 G C 0.525 175.552 174.900 0.211 0.000 1.186 323 G CA -0.446 44.804 45.100 0.250 0.000 1.139 323 G HN 0.443 nan 8.290 nan 0.000 0.563 324 G N -2.081 106.794 108.800 0.125 0.000 2.179 324 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.260 324 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.260 324 G C 1.570 176.529 174.900 0.098 0.000 0.977 324 G CA 1.602 46.784 45.100 0.136 0.000 0.641 324 G HN 1.858 nan 8.290 nan 0.000 0.533 325 V N 1.529 121.477 119.914 0.057 0.000 2.332 325 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 325 V C 0.804 176.851 176.094 -0.078 0.000 1.055 325 V CA 2.670 64.957 62.300 -0.020 0.000 1.038 325 V CB -1.105 30.680 31.823 -0.062 0.000 0.651 325 V HN 0.407 nan 8.190 nan 0.000 0.450 326 P HA -0.183 nan 4.420 nan 0.000 0.218 326 P C 1.505 178.803 177.300 -0.005 0.000 1.146 326 P CA 1.796 64.828 63.100 -0.114 0.000 0.813 326 P CB -0.144 31.493 31.700 -0.104 0.000 0.778 327 A N -1.050 121.800 122.820 0.050 0.000 2.125 327 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 327 A C 1.922 179.641 177.584 0.225 0.000 1.156 327 A CA 0.927 53.045 52.037 0.134 0.000 0.671 327 A CB -1.402 17.700 19.000 0.170 0.000 0.794 327 A HN 0.076 nan 8.150 nan 0.000 0.459 328 L N 0.845 122.135 121.223 0.113 0.000 2.081 328 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 328 L C 1.925 178.925 176.870 0.217 0.000 1.080 328 L CA 1.628 56.534 54.840 0.111 0.000 0.754 328 L CB -1.196 40.808 42.059 -0.091 0.000 0.893 328 L HN 0.457 nan 8.230 nan 0.000 0.433 329 N N -0.452 118.332 118.700 0.139 0.000 2.364 329 N HA -0.117 4.622 4.740 -0.000 0.000 0.183 329 N C 1.607 177.224 175.510 0.179 0.000 1.022 329 N CA 1.281 54.410 53.050 0.132 0.000 0.883 329 N CB -0.141 38.388 38.487 0.070 0.000 0.965 329 N HN 0.454 nan 8.380 nan 0.000 0.438 330 G N -1.229 107.701 108.800 0.218 0.000 2.985 330 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.209 330 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.209 330 G C 0.039 174.978 174.900 0.065 0.000 1.165 330 G CA 0.037 45.246 45.100 0.181 0.000 0.776 330 G HN 0.275 nan 8.290 nan 0.000 0.541 331 Y N 0.718 121.233 120.300 0.359 0.000 2.578 331 Y HA 0.207 4.757 4.550 -0.000 0.000 0.317 331 Y C 1.930 178.077 175.900 0.413 0.000 0.940 331 Y CA -0.617 57.721 58.100 0.397 0.000 1.174 331 Y CB 0.369 39.018 38.460 0.315 0.000 1.198 331 Y HN 0.193 nan 8.280 nan 0.000 0.597 332 S N -1.077 114.862 115.700 0.398 0.000 2.402 332 S HA -0.227 4.242 4.470 -0.000 0.000 0.229 332 S C 1.860 176.632 174.600 0.287 0.000 1.021 332 S CA 0.890 59.288 58.200 0.329 0.000 0.974 332 S CB -0.559 62.775 63.200 0.224 0.000 0.800 332 S HN 0.520 nan 8.310 nan 0.000 0.484 333 F N 2.099 122.138 119.950 0.148 0.000 2.146 333 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 333 F C 1.989 177.816 175.800 0.044 0.000 1.096 333 F CA 1.199 59.247 58.000 0.079 0.000 1.275 333 F CB -0.247 38.775 39.000 0.036 0.000 1.008 333 F HN 0.138 nan 8.300 nan 0.000 0.480 334 I N -0.824 119.808 120.570 0.104 0.000 2.335 334 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 334 I C 1.052 176.907 176.117 -0.437 0.000 1.129 334 I CA 1.374 62.555 61.300 -0.200 0.000 1.402 334 I CB -0.365 37.445 38.000 -0.316 0.000 1.069 334 I HN 0.072 nan 8.210 nan 0.000 0.424 335 F N 0.433 120.387 119.950 0.007 0.000 2.668 335 F HA 0.183 4.710 4.527 -0.000 0.000 0.301 335 F C 2.012 177.773 175.800 -0.065 0.000 1.106 335 F CA -0.451 57.535 58.000 -0.023 0.000 1.289 335 F CB -0.121 38.888 39.000 0.015 0.000 1.006 335 F HN -0.045 nan 8.300 nan 0.000 0.535 336 R N -0.195 120.288 120.500 -0.030 0.000 2.170 336 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 336 R C -0.232 176.039 176.300 -0.049 0.000 1.145 336 R CA 1.792 57.844 56.100 -0.079 0.000 0.984 336 R CB -0.435 29.705 30.300 -0.267 0.000 0.869 336 R HN 0.158 nan 8.270 nan 0.000 0.455 337 D N 0.277 120.647 120.400 -0.049 0.000 2.623 337 D HA 0.274 4.913 4.640 -0.000 0.000 0.252 337 D C 0.390 176.699 176.300 0.016 0.000 1.294 337 D CA 0.708 54.693 54.000 -0.026 0.000 0.824 337 D CB 1.108 41.877 40.800 -0.052 0.000 1.070 337 D HN 0.482 nan 8.370 nan 0.000 0.487 338 G N 0.000 108.844 108.800 0.074 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.170 45.100 0.117 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925